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 3ivc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIPAFHPGE LNVYSAPGDV ADVSRALRLT GRRVMLVPTM GALHEGHLAL DATA SEQUENCE VRAAKRVPGS VVVVSIFVNP MQFGAGGDLD AYPRTPDDDL AQLRAEGVEI DATA SEQUENCE AFTPTTAAMY PDGLRTTVQP GPLAAELEGG PRPTHFAGVL TVVLKLLQIV DATA SEQUENCE RPDRVFFGEK DYQQLVLIRQ LVADFNLDVA VVGVPTVREA DGLAMSSRNR DATA SEQUENCE YLDPAQRAAA VALSAALTAA AHAATAGAQA ALDAARAVLD AAPGVAVDYL DATA SEQUENCE ELRDIGLGPM PLNGSGRLLV AARLGTTRLL DNIAIEIGTF AGTDRPDG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 A N 1.403 124.199 122.820 -0.039 0.000 4.867 2 A HA 0.157 4.439 4.320 -0.063 0.000 0.130 2 A C -0.532 177.021 177.584 -0.052 0.000 1.316 2 A CA -0.362 51.650 52.037 -0.042 0.000 1.404 2 A CB -1.332 17.639 19.000 -0.048 0.000 0.620 2 A HN 0.764 nan 8.150 nan 0.000 0.612 3 I N 1.686 122.226 120.570 -0.050 0.000 2.588 3 I HA 0.368 4.500 4.170 -0.063 0.000 0.283 3 I C -1.413 174.685 176.117 -0.031 0.000 1.119 3 I CA -1.931 59.330 61.300 -0.065 0.000 1.419 3 I CB -0.638 37.327 38.000 -0.057 0.000 1.394 3 I HN 0.129 nan 8.210 nan 0.000 0.562 4 P HA 0.187 nan 4.420 nan 0.000 0.271 4 P C -0.458 176.898 177.300 0.093 0.000 1.233 4 P CA -0.522 62.603 63.100 0.042 0.000 0.789 4 P CB 0.344 32.075 31.700 0.052 0.000 0.951 5 A N 1.151 124.030 122.820 0.098 0.000 2.603 5 A HA 0.180 4.462 4.320 -0.063 0.000 0.235 5 A C -0.449 177.149 177.584 0.023 0.000 1.035 5 A CA 0.668 52.703 52.037 -0.003 0.000 0.755 5 A CB -1.051 17.939 19.000 -0.017 0.000 0.954 5 A HN 0.490 nan 8.150 nan 0.000 0.511 6 F N 3.875 123.627 119.950 -0.330 0.000 2.617 6 F HA 0.397 4.886 4.527 -0.063 0.000 0.325 6 F C -0.730 174.834 175.800 -0.393 0.000 1.179 6 F CA -0.629 57.224 58.000 -0.245 0.000 0.965 6 F CB 1.405 40.383 39.000 -0.037 0.000 1.232 6 F HN 0.645 nan 8.300 nan 0.000 0.461 7 H N 6.372 125.085 119.070 -0.594 0.000 2.641 7 H HA 0.340 4.858 4.556 -0.063 0.000 0.295 7 H C -2.555 172.301 175.328 -0.785 0.000 1.070 7 H CA -2.295 53.454 56.048 -0.498 0.000 1.257 7 H CB 0.799 30.403 29.762 -0.263 0.000 1.393 7 H HN 0.329 nan 8.280 nan 0.000 0.464 8 P HA 0.017 nan 4.420 nan 0.000 0.269 8 P C 1.239 178.450 177.300 -0.149 0.000 1.215 8 P CA 0.666 63.604 63.100 -0.270 0.000 0.780 8 P CB 0.670 32.388 31.700 0.029 0.000 0.898 9 G N 0.454 109.211 108.800 -0.072 0.000 2.228 9 G HA2 -0.284 3.638 3.960 -0.063 0.000 0.270 9 G HA3 -0.284 3.638 3.960 -0.063 0.000 0.270 9 G C 0.031 174.889 174.900 -0.069 0.000 0.976 9 G CA 0.355 45.429 45.100 -0.045 0.000 0.636 9 G HN 0.613 nan 8.290 nan 0.000 0.542 10 E N -0.753 119.371 120.200 -0.128 0.000 2.232 10 E HA 0.613 4.926 4.350 -0.063 0.000 0.264 10 E C -0.365 176.171 176.600 -0.107 0.000 0.973 10 E CA -1.223 55.115 56.400 -0.103 0.000 0.849 10 E CB 1.755 31.402 29.700 -0.088 0.000 1.198 10 E HN 0.140 nan 8.360 nan 0.000 0.407 11 L N 2.674 123.856 121.223 -0.067 0.000 2.369 11 L HA 0.124 4.426 4.340 -0.063 0.000 0.279 11 L C -0.773 176.042 176.870 -0.092 0.000 1.108 11 L CA 0.251 55.060 54.840 -0.052 0.000 0.852 11 L CB -0.139 41.900 42.059 -0.033 0.000 1.169 11 L HN 0.360 nan 8.230 nan 0.000 0.452 12 N N 4.766 123.405 118.700 -0.102 0.000 2.408 12 N HA 0.355 5.057 4.740 -0.063 0.000 0.280 12 N C -1.279 173.991 175.510 -0.401 0.000 1.002 12 N CA -0.515 52.381 53.050 -0.257 0.000 0.907 12 N CB 2.226 40.600 38.487 -0.188 0.000 1.161 12 N HN 0.330 nan 8.380 nan 0.000 0.488 13 V N 3.400 123.032 119.914 -0.470 0.000 2.370 13 V HA 0.395 4.477 4.120 -0.063 0.000 0.283 13 V C -0.954 174.890 176.094 -0.417 0.000 1.023 13 V CA -0.597 61.525 62.300 -0.298 0.000 0.857 13 V CB 0.080 31.834 31.823 -0.116 0.000 0.985 13 V HN 0.519 nan 8.190 nan 0.000 0.443 14 Y N 2.027 122.413 120.300 0.144 0.000 2.376 14 Y HA 0.390 4.901 4.550 -0.065 0.000 0.340 14 Y C 1.159 177.208 175.900 0.249 0.000 0.965 14 Y CA -0.647 57.550 58.100 0.162 0.000 1.078 14 Y CB 2.410 40.949 38.460 0.131 0.000 1.193 14 Y HN 0.644 nan 8.280 nan 0.000 0.452 15 S N 0.656 116.545 115.700 0.315 0.000 2.503 15 S HA 0.382 4.814 4.470 -0.063 0.000 0.215 15 S C 0.732 175.492 174.600 0.266 0.000 1.003 15 S CA 0.042 58.368 58.200 0.211 0.000 0.910 15 S CB 0.213 63.473 63.200 0.100 0.000 0.790 15 S HN 0.593 nan 8.310 nan 0.000 0.514 16 A N 2.911 125.894 122.820 0.272 0.000 2.276 16 A HA 0.671 4.953 4.320 -0.063 0.000 0.300 16 A C -1.550 176.137 177.584 0.172 0.000 1.235 16 A CA -1.796 50.349 52.037 0.181 0.000 0.867 16 A CB 0.552 19.605 19.000 0.089 0.000 1.137 16 A HN 0.152 nan 8.150 nan 0.000 0.527 17 P HA -0.194 nan 4.420 nan 0.000 0.216 17 P C 1.766 178.964 177.300 -0.171 0.000 1.154 17 P CA 2.167 65.266 63.100 -0.002 0.000 0.865 17 P CB 0.206 31.943 31.700 0.062 0.000 0.789 18 G N -0.491 108.250 108.800 -0.098 0.000 2.442 18 G HA2 -0.255 3.667 3.960 -0.063 0.000 0.219 18 G HA3 -0.255 3.667 3.960 -0.063 0.000 0.219 18 G C 1.238 176.028 174.900 -0.182 0.000 1.141 18 G CA 0.970 45.996 45.100 -0.125 0.000 0.763 18 G HN 0.188 nan 8.290 nan 0.000 0.554 19 D N -0.232 120.057 120.400 -0.184 0.000 2.097 19 D HA -0.090 4.512 4.640 -0.063 0.000 0.197 19 D C 2.589 178.559 176.300 -0.551 0.000 0.984 19 D CA 0.937 54.755 54.000 -0.303 0.000 0.826 19 D CB -0.546 40.136 40.800 -0.197 0.000 0.973 19 D HN 0.156 nan 8.370 nan 0.000 0.460 20 V N 0.582 120.167 119.914 -0.548 0.000 2.548 20 V HA -0.080 4.002 4.120 -0.063 0.000 0.249 20 V C 2.074 177.881 176.094 -0.478 0.000 1.055 20 V CA 1.845 63.771 62.300 -0.623 0.000 1.065 20 V CB -0.325 31.084 31.823 -0.690 0.000 0.681 20 V HN 0.158 nan 8.190 nan 0.000 0.462 21 A N -0.315 122.263 122.820 -0.404 0.000 1.933 21 A HA -0.208 4.074 4.320 -0.063 0.000 0.218 21 A C 1.943 179.377 177.584 -0.249 0.000 1.175 21 A CA 2.020 53.884 52.037 -0.289 0.000 0.628 21 A CB -0.609 18.256 19.000 -0.225 0.000 0.814 21 A HN 0.623 nan 8.150 nan 0.000 0.444 22 D N -0.391 119.854 120.400 -0.259 0.000 2.137 22 D HA -0.047 4.555 4.640 -0.063 0.000 0.202 22 D C 2.156 178.300 176.300 -0.259 0.000 0.970 22 D CA 1.324 55.193 54.000 -0.220 0.000 0.837 22 D CB -0.408 40.277 40.800 -0.192 0.000 0.981 22 D HN 0.227 nan 8.370 nan 0.000 0.475 23 V N 0.913 120.612 119.914 -0.359 0.000 2.295 23 V HA -0.230 3.852 4.120 -0.063 0.000 0.246 23 V C 2.602 178.483 176.094 -0.356 0.000 1.049 23 V CA 1.907 63.964 62.300 -0.404 0.000 1.024 23 V CB -0.782 30.721 31.823 -0.533 0.000 0.648 23 V HN 0.179 nan 8.190 nan 0.000 0.447 24 S N -0.492 115.022 115.700 -0.309 0.000 2.383 24 S HA -0.279 4.154 4.470 -0.063 0.000 0.229 24 S C 2.235 176.721 174.600 -0.190 0.000 1.030 24 S CA 2.083 60.142 58.200 -0.235 0.000 1.002 24 S CB -0.339 62.738 63.200 -0.205 0.000 0.829 24 S HN 0.564 nan 8.310 nan 0.000 0.467 25 R N 0.327 120.718 120.500 -0.182 0.000 2.066 25 R HA -0.005 4.297 4.340 -0.063 0.000 0.232 25 R C 2.474 178.693 176.300 -0.134 0.000 1.131 25 R CA 1.328 57.344 56.100 -0.140 0.000 0.955 25 R CB -0.744 29.477 30.300 -0.131 0.000 0.851 25 R HN 0.447 nan 8.270 nan 0.000 0.432 26 A N 1.311 124.035 122.820 -0.159 0.000 1.865 26 A HA -0.177 4.105 4.320 -0.063 0.000 0.217 26 A C 2.232 179.723 177.584 -0.155 0.000 1.191 26 A CA 1.505 53.453 52.037 -0.148 0.000 0.623 26 A CB -0.739 18.161 19.000 -0.166 0.000 0.826 26 A HN 0.357 nan 8.150 nan 0.000 0.444 27 L N -1.400 119.694 121.223 -0.215 0.000 2.079 27 L HA -0.208 4.094 4.340 -0.063 0.000 0.210 27 L C 2.796 179.598 176.870 -0.113 0.000 1.081 27 L CA 1.798 56.525 54.840 -0.188 0.000 0.752 27 L CB -0.401 41.511 42.059 -0.245 0.000 0.896 27 L HN 0.354 nan 8.230 nan 0.000 0.433 28 R N -0.036 120.401 120.500 -0.105 0.000 2.096 28 R HA -0.121 4.181 4.340 -0.063 0.000 0.235 28 R C 2.267 178.533 176.300 -0.056 0.000 1.127 28 R CA 1.210 57.268 56.100 -0.070 0.000 0.968 28 R CB -0.228 30.030 30.300 -0.070 0.000 0.861 28 R HN 0.287 nan 8.270 nan 0.000 0.440 29 L N -0.219 120.966 121.223 -0.063 0.000 2.191 29 L HA -0.131 4.171 4.340 -0.063 0.000 0.212 29 L C 2.261 179.107 176.870 -0.039 0.000 1.103 29 L CA 1.593 56.403 54.840 -0.049 0.000 0.769 29 L CB -0.595 41.432 42.059 -0.053 0.000 0.908 29 L HN 0.367 nan 8.230 nan 0.000 0.438 30 T N -2.885 111.644 114.554 -0.042 0.000 3.148 30 T HA 0.155 4.468 4.350 -0.063 0.000 0.253 30 T C 1.413 176.101 174.700 -0.019 0.000 1.134 30 T CA 0.480 62.564 62.100 -0.027 0.000 1.051 30 T CB 0.061 68.914 68.868 -0.026 0.000 0.959 30 T HN 0.515 nan 8.240 nan 0.000 0.525 31 G N 1.413 110.199 108.800 -0.023 0.000 2.148 31 G HA2 -0.264 3.659 3.960 -0.063 0.000 0.254 31 G HA3 -0.264 3.659 3.960 -0.063 0.000 0.254 31 G C 0.140 175.035 174.900 -0.010 0.000 0.981 31 G CA -0.031 45.061 45.100 -0.014 0.000 0.670 31 G HN 0.682 nan 8.290 nan 0.000 0.528 32 R N 0.090 120.580 120.500 -0.016 0.000 2.539 32 R HA 0.421 4.723 4.340 -0.063 0.000 0.275 32 R C 0.559 176.854 176.300 -0.009 0.000 1.077 32 R CA -0.314 55.781 56.100 -0.009 0.000 1.097 32 R CB 0.476 30.768 30.300 -0.012 0.000 1.018 32 R HN 0.249 nan 8.270 nan 0.000 0.483 33 R N 1.774 122.278 120.500 0.007 0.000 2.207 33 R HA 0.221 4.524 4.340 -0.063 0.000 0.334 33 R C -0.648 175.666 176.300 0.024 0.000 1.013 33 R CA -0.562 55.548 56.100 0.017 0.000 0.858 33 R CB 1.286 31.607 30.300 0.035 0.000 1.094 33 R HN 0.254 nan 8.270 nan 0.000 0.457 34 V N 5.629 125.552 119.914 0.015 0.000 2.432 34 V HA 0.222 4.304 4.120 -0.063 0.000 0.271 34 V C 0.404 176.534 176.094 0.059 0.000 1.046 34 V CA -0.036 62.272 62.300 0.013 0.000 0.945 34 V CB 1.179 32.988 31.823 -0.023 0.000 0.992 34 V HN 0.630 nan 8.190 nan 0.000 0.471 35 M N 6.110 125.754 119.600 0.074 0.000 2.364 35 M HA 0.540 4.982 4.480 -0.063 0.000 0.334 35 M C -0.904 175.465 176.300 0.115 0.000 1.107 35 M CA -0.778 54.617 55.300 0.159 0.000 0.988 35 M CB 1.742 34.406 32.600 0.108 0.000 1.673 35 M HN 0.472 nan 8.290 nan 0.000 0.441 36 L N 3.573 124.902 121.223 0.177 0.000 2.333 36 L HA 0.622 4.924 4.340 -0.063 0.000 0.280 36 L C -1.195 175.732 176.870 0.095 0.000 1.004 36 L CA -0.425 54.476 54.840 0.101 0.000 0.820 36 L CB 1.683 43.782 42.059 0.068 0.000 1.247 36 L HN 0.476 nan 8.230 nan 0.000 0.416 37 V N 6.810 126.737 119.914 0.022 0.000 2.266 37 V HA 0.407 4.489 4.120 -0.063 0.000 0.271 37 V C -2.239 173.837 176.094 -0.030 0.000 1.032 37 V CA -1.364 60.919 62.300 -0.030 0.000 0.806 37 V CB 0.873 32.677 31.823 -0.032 0.000 1.052 37 V HN 0.696 nan 8.190 nan 0.000 0.449 38 P HA 0.344 nan 4.420 nan 0.000 0.276 38 P C -0.038 177.305 177.300 0.072 0.000 1.243 38 P CA 0.303 63.420 63.100 0.028 0.000 0.768 38 P CB 0.864 32.609 31.700 0.075 0.000 0.856 39 T N -0.284 114.312 114.554 0.070 0.000 2.865 39 T HA 0.519 4.832 4.350 -0.063 0.000 0.294 39 T C 0.369 175.089 174.700 0.033 0.000 1.119 39 T CA -0.846 61.277 62.100 0.039 0.000 1.007 39 T CB 1.122 69.899 68.868 -0.151 0.000 1.225 39 T HN 0.133 nan 8.240 nan 0.000 0.515 40 M N 1.520 121.127 119.600 0.012 0.000 2.560 40 M HA 0.351 4.793 4.480 -0.063 0.000 0.297 40 M C 1.194 177.525 176.300 0.052 0.000 1.201 40 M CA 0.207 55.480 55.300 -0.046 0.000 0.973 40 M CB -0.356 32.082 32.600 -0.269 0.000 1.401 40 M HN 1.233 nan 8.290 nan 0.000 0.497 41 G N 1.267 110.050 108.800 -0.028 0.000 2.584 41 G HA2 -0.099 3.823 3.960 -0.063 0.000 0.229 41 G HA3 -0.099 3.823 3.960 -0.063 0.000 0.229 41 G C 0.099 175.000 174.900 0.003 0.000 1.320 41 G CA -0.166 44.915 45.100 -0.032 0.000 0.891 41 G HN 1.010 nan 8.290 nan 0.000 0.573 42 A N -1.635 121.207 122.820 0.036 0.000 2.312 42 A HA -0.014 4.268 4.320 -0.063 0.000 0.286 42 A C 0.722 178.317 177.584 0.019 0.000 1.425 42 A CA 1.773 53.834 52.037 0.041 0.000 0.748 42 A CB -1.863 17.162 19.000 0.042 0.000 1.126 42 A HN 1.797 nan 8.150 nan 0.000 0.368 43 L N 1.632 122.817 121.223 -0.062 0.000 2.397 43 L HA 0.619 4.921 4.340 -0.063 0.000 0.271 43 L C 0.890 177.838 176.870 0.130 0.000 1.148 43 L CA -0.278 54.508 54.840 -0.089 0.000 0.825 43 L CB 0.560 42.531 42.059 -0.147 0.000 1.117 43 L HN 0.870 nan 8.230 nan 0.000 0.456 44 H N -0.906 118.423 119.070 0.432 0.000 3.043 44 H HA 0.341 4.858 4.556 -0.065 0.000 0.302 44 H C 0.292 175.691 175.328 0.118 0.000 1.506 44 H CA -0.957 55.194 56.048 0.172 0.000 1.282 44 H CB 0.437 30.252 29.762 0.088 0.000 1.914 44 H HN 0.352 nan 8.280 nan 0.000 0.625 45 E N 0.083 120.472 120.200 0.315 0.000 2.153 45 E HA -0.045 4.267 4.350 -0.063 0.000 0.194 45 E C 2.207 178.917 176.600 0.183 0.000 0.988 45 E CA 1.819 58.328 56.400 0.182 0.000 0.811 45 E CB -0.847 28.915 29.700 0.103 0.000 0.746 45 E HN 0.800 nan 8.360 nan 0.000 0.466 46 G N -0.657 108.335 108.800 0.321 0.000 2.476 46 G HA2 -0.329 3.593 3.960 -0.063 0.000 0.218 46 G HA3 -0.329 3.593 3.960 -0.063 0.000 0.218 46 G C 1.196 176.111 174.900 0.025 0.000 1.164 46 G CA 1.379 46.579 45.100 0.166 0.000 0.768 46 G HN 0.430 nan 8.290 nan 0.000 0.560 47 H N 0.128 119.207 119.070 0.015 0.000 2.353 47 H HA 0.069 4.586 4.556 -0.065 0.000 0.300 47 H C 2.659 177.974 175.328 -0.022 0.000 1.090 47 H CA 1.095 57.109 56.048 -0.057 0.000 1.327 47 H CB -0.119 29.543 29.762 -0.167 0.000 1.383 47 H HN 0.237 nan 8.280 nan 0.000 0.508 48 L N 0.106 121.399 121.223 0.116 0.000 2.046 48 L HA -0.190 4.112 4.340 -0.063 0.000 0.208 48 L C 2.834 179.725 176.870 0.034 0.000 1.077 48 L CA 0.883 55.759 54.840 0.060 0.000 0.747 48 L CB -0.647 41.450 42.059 0.062 0.000 0.896 48 L HN 0.365 nan 8.230 nan 0.000 0.432 49 A N 0.484 123.333 122.820 0.049 0.000 1.940 49 A HA -0.185 4.098 4.320 -0.063 0.000 0.219 49 A C 2.271 179.867 177.584 0.020 0.000 1.176 49 A CA 1.559 53.619 52.037 0.038 0.000 0.631 49 A CB -0.736 18.299 19.000 0.057 0.000 0.814 49 A HN 0.384 nan 8.150 nan 0.000 0.446 50 L N -0.783 120.459 121.223 0.031 0.000 2.046 50 L HA -0.169 4.133 4.340 -0.063 0.000 0.208 50 L C 2.499 179.260 176.870 -0.182 0.000 1.077 50 L CA 1.165 56.003 54.840 -0.004 0.000 0.747 50 L CB -0.768 41.329 42.059 0.064 0.000 0.896 50 L HN 0.235 nan 8.230 nan 0.000 0.432 51 V N -0.085 119.758 119.914 -0.119 0.000 2.343 51 V HA -0.257 3.825 4.120 -0.063 0.000 0.247 51 V C 2.664 178.651 176.094 -0.178 0.000 1.051 51 V CA 1.728 63.934 62.300 -0.158 0.000 1.036 51 V CB -0.560 31.223 31.823 -0.066 0.000 0.654 51 V HN 0.393 nan 8.190 nan 0.000 0.451 52 R N -0.022 120.414 120.500 -0.106 0.000 2.075 52 R HA -0.084 4.218 4.340 -0.063 0.000 0.232 52 R C 2.442 178.680 176.300 -0.103 0.000 1.126 52 R CA 1.392 57.445 56.100 -0.078 0.000 0.963 52 R CB -0.604 29.680 30.300 -0.027 0.000 0.858 52 R HN 0.531 nan 8.270 nan 0.000 0.435 53 A N 1.269 124.015 122.820 -0.124 0.000 1.883 53 A HA -0.170 4.112 4.320 -0.063 0.000 0.217 53 A C 2.367 179.779 177.584 -0.286 0.000 1.186 53 A CA 1.851 53.830 52.037 -0.096 0.000 0.624 53 A CB -0.753 18.275 19.000 0.046 0.000 0.822 53 A HN 0.410 nan 8.150 nan 0.000 0.444 54 A N -0.518 121.844 122.820 -0.764 0.000 1.877 54 A HA -0.149 4.133 4.320 -0.063 0.000 0.216 54 A C 2.127 179.543 177.584 -0.279 0.000 1.186 54 A CA 1.751 53.271 52.037 -0.861 0.000 0.620 54 A CB -0.457 17.963 19.000 -0.967 0.000 0.822 54 A HN 0.497 nan 8.150 nan 0.000 0.443 55 K N -0.484 119.795 120.400 -0.203 0.000 2.103 55 K HA -0.151 4.131 4.320 -0.063 0.000 0.207 55 K C 2.113 178.687 176.600 -0.043 0.000 1.048 55 K CA 1.450 57.684 56.287 -0.089 0.000 0.930 55 K CB -0.207 32.253 32.500 -0.067 0.000 0.716 55 K HN 0.427 nan 8.250 nan 0.000 0.444 56 R N 0.645 121.123 120.500 -0.036 0.000 2.241 56 R HA -0.040 4.262 4.340 -0.063 0.000 0.224 56 R C 0.467 176.784 176.300 0.028 0.000 1.101 56 R CA 0.368 56.471 56.100 0.005 0.000 0.995 56 R CB -0.185 30.127 30.300 0.020 0.000 0.870 56 R HN -0.043 nan 8.270 nan 0.000 0.463 57 V N 3.773 123.709 119.914 0.038 0.000 2.470 57 V HA 0.092 4.174 4.120 -0.063 0.000 0.276 57 V C -2.031 174.087 176.094 0.039 0.000 1.040 57 V CA -1.648 60.688 62.300 0.060 0.000 1.008 57 V CB 0.803 32.688 31.823 0.103 0.000 0.990 57 V HN 0.007 nan 8.190 nan 0.000 0.477 58 P HA 0.265 nan 4.420 nan 0.000 0.268 58 P C 0.914 178.230 177.300 0.027 0.000 1.204 58 P CA 0.926 64.042 63.100 0.027 0.000 0.768 58 P CB 0.735 32.450 31.700 0.025 0.000 0.842 59 G N 1.677 110.491 108.800 0.024 0.000 2.148 59 G HA2 -0.236 3.686 3.960 -0.063 0.000 0.254 59 G HA3 -0.236 3.686 3.960 -0.063 0.000 0.254 59 G C 0.263 175.178 174.900 0.024 0.000 0.981 59 G CA 0.245 45.359 45.100 0.023 0.000 0.670 59 G HN 0.810 nan 8.290 nan 0.000 0.528 60 S N -0.982 114.734 115.700 0.026 0.000 2.549 60 S HA 0.629 5.061 4.470 -0.063 0.000 0.279 60 S C 0.210 174.825 174.600 0.025 0.000 1.321 60 S CA 0.005 58.221 58.200 0.025 0.000 1.054 60 S CB 2.465 65.674 63.200 0.015 0.000 0.899 60 S HN 1.636 nan 8.310 nan 0.000 0.497 61 V N 4.027 123.955 119.914 0.024 0.000 2.555 61 V HA 0.623 4.705 4.120 -0.063 0.000 0.302 61 V C -0.763 175.347 176.094 0.027 0.000 1.038 61 V CA -0.728 61.595 62.300 0.037 0.000 0.887 61 V CB 1.779 33.623 31.823 0.035 0.000 0.991 61 V HN 0.901 nan 8.190 nan 0.000 0.434 62 V N 7.150 127.082 119.914 0.031 0.000 2.394 62 V HA 0.465 4.547 4.120 -0.063 0.000 0.282 62 V C -0.125 175.995 176.094 0.043 0.000 1.031 62 V CA -0.496 61.809 62.300 0.007 0.000 0.881 62 V CB 1.593 33.393 31.823 -0.039 0.000 0.982 62 V HN 0.673 nan 8.190 nan 0.000 0.451 63 V N 5.823 125.761 119.914 0.041 0.000 2.370 63 V HA 0.403 4.485 4.120 -0.063 0.000 0.283 63 V C -0.075 176.059 176.094 0.067 0.000 1.023 63 V CA -0.547 61.796 62.300 0.072 0.000 0.857 63 V CB 1.721 33.578 31.823 0.058 0.000 0.985 63 V HN 0.610 nan 8.190 nan 0.000 0.443 64 V N 4.865 124.827 119.914 0.080 0.000 2.347 64 V HA 0.439 4.521 4.120 -0.063 0.000 0.280 64 V C 0.440 176.603 176.094 0.115 0.000 1.021 64 V CA -0.330 62.008 62.300 0.062 0.000 0.847 64 V CB 1.794 33.630 31.823 0.021 0.000 0.990 64 V HN 1.006 nan 8.190 nan 0.000 0.444 65 S N 5.980 121.756 115.700 0.127 0.000 2.585 65 S HA 0.806 5.238 4.470 -0.063 0.000 0.277 65 S C -0.663 173.976 174.600 0.065 0.000 1.241 65 S CA -0.643 57.648 58.200 0.153 0.000 1.041 65 S CB 1.428 64.770 63.200 0.237 0.000 0.987 65 S HN 0.500 nan 8.310 nan 0.000 0.512 66 I N 2.672 123.260 120.570 0.029 0.000 2.468 66 I HA 0.544 4.676 4.170 -0.063 0.000 0.285 66 I C -1.461 174.709 176.117 0.088 0.000 1.039 66 I CA -0.425 60.893 61.300 0.029 0.000 1.074 66 I CB 1.571 39.573 38.000 0.003 0.000 1.228 66 I HN 0.718 nan 8.210 nan 0.000 0.436 67 F N 6.955 126.849 119.950 -0.092 0.000 2.749 67 F HA 0.390 4.878 4.527 -0.065 0.000 0.339 67 F C -1.480 174.287 175.800 -0.056 0.000 1.211 67 F CA -0.690 57.253 58.000 -0.095 0.000 1.099 67 F CB 1.262 40.187 39.000 -0.125 0.000 1.359 67 F HN 0.006 nan 8.300 nan 0.000 0.549 68 V N 5.727 125.311 119.914 -0.550 0.000 2.339 68 V HA 0.172 4.254 4.120 -0.063 0.000 0.261 68 V C 0.073 175.680 176.094 -0.810 0.000 1.058 68 V CA -0.496 61.483 62.300 -0.535 0.000 0.897 68 V CB 0.517 32.087 31.823 -0.421 0.000 1.052 68 V HN 0.650 nan 8.190 nan 0.000 0.480 69 N N 8.752 127.104 118.700 -0.580 0.000 2.405 69 N HA 0.195 4.897 4.740 -0.063 0.000 0.260 69 N C -0.999 174.436 175.510 -0.125 0.000 1.152 69 N CA -1.935 50.821 53.050 -0.490 0.000 0.948 69 N CB 1.442 39.909 38.487 -0.033 0.000 1.111 69 N HN 0.257 nan 8.380 nan 0.000 0.485 70 P HA -0.102 nan 4.420 nan 0.000 0.223 70 P C 0.710 178.022 177.300 0.019 0.000 1.151 70 P CA 0.909 63.977 63.100 -0.053 0.000 0.787 70 P CB 0.181 31.806 31.700 -0.125 0.000 0.788 71 M N 0.032 119.595 119.600 -0.063 0.000 2.691 71 M HA 0.006 4.449 4.480 -0.063 0.000 0.227 71 M C 1.484 177.760 176.300 -0.040 0.000 1.120 71 M CA 0.882 56.133 55.300 -0.081 0.000 1.034 71 M CB -1.287 31.222 32.600 -0.151 0.000 1.675 71 M HN 0.220 nan 8.290 nan 0.000 0.514 72 Q N -1.047 118.755 119.800 0.002 0.000 2.135 72 Q HA 0.358 4.660 4.340 -0.063 0.000 0.231 72 Q C -0.847 174.990 176.000 -0.271 0.000 0.817 72 Q CA -0.084 55.647 55.803 -0.120 0.000 1.073 72 Q CB 0.492 29.069 28.738 -0.269 0.000 1.176 72 Q HN 0.210 nan 8.270 nan 0.000 0.478 73 F N -1.288 118.646 119.950 -0.027 0.000 2.626 73 F HA 0.695 5.184 4.527 -0.064 0.000 0.311 73 F C 0.701 176.484 175.800 -0.029 0.000 1.088 73 F CA -0.697 57.293 58.000 -0.017 0.000 0.949 73 F CB 1.775 40.756 39.000 -0.031 0.000 1.322 73 F HN -0.028 nan 8.300 nan 0.000 0.461 74 G N 0.137 109.039 108.800 0.170 0.000 2.542 74 G HA2 0.473 4.395 3.960 -0.063 0.000 0.208 74 G HA3 0.473 4.395 3.960 -0.063 0.000 0.208 74 G C -0.176 174.763 174.900 0.064 0.000 1.976 74 G CA 0.037 45.236 45.100 0.165 0.000 0.722 74 G HN 0.885 nan 8.290 nan 0.000 0.798 75 A N 0.399 123.251 122.820 0.054 0.000 2.573 75 A HA 0.430 4.712 4.320 -0.063 0.000 0.266 75 A C 0.648 178.239 177.584 0.013 0.000 1.007 75 A CA 1.104 53.157 52.037 0.027 0.000 0.878 75 A CB -0.974 18.040 19.000 0.022 0.000 0.886 75 A HN 1.602 nan 8.150 nan 0.000 0.507 76 G N 1.943 110.745 108.800 0.003 0.000 2.744 76 G HA2 0.638 4.560 3.960 -0.063 0.000 0.286 76 G HA3 0.638 4.560 3.960 -0.063 0.000 0.286 76 G C -0.066 174.823 174.900 -0.019 0.000 1.497 76 G CA 0.255 45.354 45.100 -0.001 0.000 1.070 76 G HN 1.198 nan 8.290 nan 0.000 0.539 77 G N 0.847 109.621 108.800 -0.044 0.000 2.971 77 G HA2 0.680 4.602 3.960 -0.063 0.000 0.235 77 G HA3 0.680 4.602 3.960 -0.063 0.000 0.235 77 G C -0.899 173.938 174.900 -0.105 0.000 1.351 77 G CA -0.535 44.535 45.100 -0.049 0.000 1.039 77 G HN 0.772 nan 8.290 nan 0.000 0.563 78 D N -1.183 119.115 120.400 -0.170 0.000 2.198 78 D HA 0.432 5.034 4.640 -0.063 0.000 0.247 78 D C 0.444 176.797 176.300 0.088 0.000 1.010 78 D CA -0.746 53.197 54.000 -0.094 0.000 0.880 78 D CB 1.792 42.491 40.800 -0.167 0.000 1.209 78 D HN 0.061 nan 8.370 nan 0.000 0.451 79 L N 0.906 122.202 121.223 0.120 0.000 2.667 79 L HA 0.184 4.486 4.340 -0.063 0.000 0.232 79 L C -0.085 176.889 176.870 0.174 0.000 1.138 79 L CA 0.111 55.034 54.840 0.139 0.000 0.921 79 L CB -1.665 40.435 42.059 0.069 0.000 1.180 79 L HN 0.599 nan 8.230 nan 0.000 0.487 80 D N 0.008 120.577 120.400 0.281 0.000 2.177 80 D HA 0.281 4.883 4.640 -0.063 0.000 0.247 80 D C 0.149 176.604 176.300 0.258 0.000 1.063 80 D CA -0.533 53.621 54.000 0.258 0.000 0.867 80 D CB 2.362 43.390 40.800 0.379 0.000 1.168 80 D HN -0.030 nan 8.370 nan 0.000 0.445 81 A N 2.952 125.834 122.820 0.105 0.000 2.444 81 A HA 0.128 4.410 4.320 -0.063 0.000 0.287 81 A C -0.377 177.294 177.584 0.146 0.000 1.195 81 A CA -0.485 51.580 52.037 0.046 0.000 0.858 81 A CB -0.732 18.264 19.000 -0.007 0.000 1.117 81 A HN 0.588 nan 8.150 nan 0.000 0.521 82 Y N 4.707 125.016 120.300 0.015 0.000 2.497 82 Y HA 0.317 4.829 4.550 -0.064 0.000 0.334 82 Y C -1.884 174.080 175.900 0.107 0.000 1.199 82 Y CA -1.339 56.843 58.100 0.137 0.000 1.425 82 Y CB 0.457 38.956 38.460 0.065 0.000 1.291 82 Y HN 0.517 nan 8.280 nan 0.000 0.562 83 P HA 0.132 nan 4.420 nan 0.000 0.265 83 P C -1.372 175.952 177.300 0.039 0.000 1.193 83 P CA 0.363 63.420 63.100 -0.071 0.000 0.765 83 P CB 0.435 32.044 31.700 -0.152 0.000 0.823 84 R N 1.328 121.858 120.500 0.051 0.000 2.451 84 R HA 0.524 4.826 4.340 -0.063 0.000 0.307 84 R C -0.413 175.907 176.300 0.033 0.000 0.965 84 R CA -0.498 55.637 56.100 0.058 0.000 0.865 84 R CB 1.417 31.744 30.300 0.044 0.000 1.174 84 R HN 0.450 nan 8.270 nan 0.000 0.455 85 T N -1.084 113.488 114.554 0.030 0.000 3.542 85 T HA 0.225 4.537 4.350 -0.063 0.000 0.276 85 T C -1.937 172.771 174.700 0.013 0.000 1.412 85 T CA -1.409 60.703 62.100 0.019 0.000 1.664 85 T CB 0.998 69.878 68.868 0.021 0.000 0.863 85 T HN 0.251 nan 8.240 nan 0.000 0.661 86 P HA -0.047 nan 4.420 nan 0.000 0.219 86 P C 0.877 178.178 177.300 0.001 0.000 1.150 86 P CA 0.981 64.084 63.100 0.005 0.000 0.814 86 P CB 0.334 32.038 31.700 0.006 0.000 0.787 87 D N 0.662 121.064 120.400 0.002 0.000 2.078 87 D HA -0.156 4.446 4.640 -0.063 0.000 0.193 87 D C 1.548 177.848 176.300 0.000 0.000 0.990 87 D CA 1.180 55.181 54.000 0.000 0.000 0.827 87 D CB -0.687 40.113 40.800 0.001 0.000 0.975 87 D HN 0.162 nan 8.370 nan 0.000 0.451 88 D N 1.051 121.454 120.400 0.004 0.000 2.117 88 D HA -0.130 4.472 4.640 -0.063 0.000 0.197 88 D C 1.600 177.902 176.300 0.003 0.000 0.987 88 D CA 0.812 54.815 54.000 0.006 0.000 0.829 88 D CB -0.358 40.450 40.800 0.013 0.000 0.961 88 D HN 0.129 nan 8.370 nan 0.000 0.460 89 D N 0.531 120.930 120.400 -0.002 0.000 2.106 89 D HA -0.133 4.469 4.640 -0.063 0.000 0.191 89 D C 2.337 178.629 176.300 -0.014 0.000 0.997 89 D CA 0.671 54.662 54.000 -0.015 0.000 0.834 89 D CB -0.403 40.384 40.800 -0.022 0.000 0.956 89 D HN 0.243 nan 8.370 nan 0.000 0.448 90 L N 0.209 121.426 121.223 -0.010 0.000 2.156 90 L HA -0.030 4.273 4.340 -0.063 0.000 0.208 90 L C 2.468 179.333 176.870 -0.009 0.000 1.095 90 L CA 0.841 55.675 54.840 -0.010 0.000 0.770 90 L CB -0.362 41.690 42.059 -0.012 0.000 0.914 90 L HN -0.034 nan 8.230 nan 0.000 0.439 91 A N -0.310 122.507 122.820 -0.006 0.000 1.930 91 A HA -0.194 4.088 4.320 -0.063 0.000 0.217 91 A C 2.259 179.842 177.584 -0.001 0.000 1.175 91 A CA 1.174 53.208 52.037 -0.005 0.000 0.627 91 A CB -0.313 18.686 19.000 -0.002 0.000 0.815 91 A HN 0.458 nan 8.150 nan 0.000 0.443 92 Q N -0.290 119.511 119.800 0.001 0.000 2.084 92 Q HA -0.102 4.200 4.340 -0.063 0.000 0.202 92 Q C 2.103 178.104 176.000 0.001 0.000 0.978 92 Q CA 1.361 57.167 55.803 0.006 0.000 0.844 92 Q CB -0.364 28.381 28.738 0.011 0.000 0.898 92 Q HN 0.680 nan 8.270 nan 0.000 0.426 93 L N 0.171 121.391 121.223 -0.005 0.000 2.017 93 L HA -0.188 4.114 4.340 -0.063 0.000 0.208 93 L C 2.653 179.520 176.870 -0.005 0.000 1.073 93 L CA 1.116 55.953 54.840 -0.005 0.000 0.745 93 L CB -0.488 41.568 42.059 -0.005 0.000 0.894 93 L HN 0.193 nan 8.230 nan 0.000 0.432 94 R N 0.068 120.563 120.500 -0.008 0.000 2.112 94 R HA -0.245 4.057 4.340 -0.063 0.000 0.242 94 R C 2.330 178.626 176.300 -0.008 0.000 1.137 94 R CA 1.917 58.010 56.100 -0.011 0.000 0.944 94 R CB -0.475 29.817 30.300 -0.014 0.000 0.857 94 R HN 0.404 nan 8.270 nan 0.000 0.435 95 A N 0.471 123.289 122.820 -0.005 0.000 2.070 95 A HA -0.121 4.161 4.320 -0.063 0.000 0.220 95 A C 1.510 179.093 177.584 -0.001 0.000 1.159 95 A CA 1.264 53.299 52.037 -0.002 0.000 0.656 95 A CB -0.094 18.907 19.000 0.002 0.000 0.800 95 A HN 0.245 nan 8.150 nan 0.000 0.453 96 E N -1.287 118.912 120.200 -0.002 0.000 2.479 96 E HA 0.187 4.499 4.350 -0.063 0.000 0.193 96 E C 1.175 177.771 176.600 -0.006 0.000 1.049 96 E CA 0.585 56.983 56.400 -0.004 0.000 0.870 96 E CB -0.090 29.606 29.700 -0.006 0.000 0.944 96 E HN 0.732 nan 8.360 nan 0.000 0.492 97 G N 1.485 110.282 108.800 -0.004 0.000 2.153 97 G HA2 -0.296 3.626 3.960 -0.063 0.000 0.252 97 G HA3 -0.296 3.626 3.960 -0.063 0.000 0.252 97 G C 0.514 175.417 174.900 0.005 0.000 0.994 97 G CA 0.445 45.544 45.100 -0.002 0.000 0.698 97 G HN 0.189 nan 8.290 nan 0.000 0.521 98 V N 0.086 120.003 119.914 0.004 0.000 2.599 98 V HA 0.161 4.243 4.120 -0.063 0.000 0.300 98 V C 1.456 177.573 176.094 0.038 0.000 1.034 98 V CA 1.252 63.563 62.300 0.018 0.000 1.115 98 V CB 1.327 33.156 31.823 0.011 0.000 0.934 98 V HN 0.547 nan 8.190 nan 0.000 0.485 99 E N 3.542 123.792 120.200 0.083 0.000 2.307 99 E HA 0.265 4.577 4.350 -0.063 0.000 0.195 99 E C -0.078 176.641 176.600 0.199 0.000 0.975 99 E CA 0.342 56.818 56.400 0.127 0.000 0.878 99 E CB 0.510 30.350 29.700 0.234 0.000 0.845 99 E HN 0.625 nan 8.360 nan 0.000 0.488 100 I N 1.118 121.809 120.570 0.201 0.000 2.418 100 I HA 0.372 4.504 4.170 -0.063 0.000 0.287 100 I C -0.771 175.442 176.117 0.161 0.000 1.008 100 I CA -0.853 60.586 61.300 0.231 0.000 1.104 100 I CB 1.894 40.067 38.000 0.288 0.000 1.264 100 I HN -0.118 nan 8.210 nan 0.000 0.438 101 A N 6.499 129.401 122.820 0.137 0.000 2.271 101 A HA 0.650 4.932 4.320 -0.063 0.000 0.317 101 A C -1.135 176.605 177.584 0.260 0.000 1.245 101 A CA -0.324 51.797 52.037 0.140 0.000 0.857 101 A CB 0.649 19.685 19.000 0.059 0.000 1.175 101 A HN 0.543 nan 8.150 nan 0.000 0.512 102 F N 3.869 123.870 119.950 0.086 0.000 2.361 102 F HA 0.547 5.035 4.527 -0.065 0.000 0.364 102 F C 0.504 176.342 175.800 0.064 0.000 1.117 102 F CA -0.717 57.339 58.000 0.092 0.000 1.071 102 F CB 1.645 40.686 39.000 0.069 0.000 1.188 102 F HN 0.453 nan 8.300 nan 0.000 0.464 103 T N 5.533 120.019 114.554 -0.113 0.000 3.401 103 T HA 0.435 4.747 4.350 -0.063 0.000 0.341 103 T C -2.990 171.549 174.700 -0.268 0.000 1.674 103 T CA -1.938 60.054 62.100 -0.180 0.000 1.600 103 T CB 0.395 69.249 68.868 -0.024 0.000 0.974 103 T HN 0.329 nan 8.240 nan 0.000 0.672 104 P HA 0.201 nan 4.420 nan 0.000 0.272 104 P C 0.624 177.828 177.300 -0.160 0.000 1.230 104 P CA 0.055 62.873 63.100 -0.470 0.000 0.788 104 P CB 0.683 31.860 31.700 -0.871 0.000 0.949 105 T N -2.024 112.495 114.554 -0.058 0.000 2.868 105 T HA 0.113 4.425 4.350 -0.063 0.000 0.292 105 T C 1.371 176.151 174.700 0.133 0.000 1.028 105 T CA -0.061 62.079 62.100 0.067 0.000 1.059 105 T CB -0.455 68.445 68.868 0.052 0.000 0.991 105 T HN 0.305 nan 8.240 nan 0.000 0.531 106 T N 1.554 116.286 114.554 0.297 0.000 2.788 106 T HA -0.031 4.281 4.350 -0.063 0.000 0.268 106 T C 2.332 177.189 174.700 0.261 0.000 1.044 106 T CA 1.368 63.712 62.100 0.407 0.000 1.139 106 T CB -0.750 68.309 68.868 0.317 0.000 0.867 106 T HN 0.813 nan 8.240 nan 0.000 0.454 107 A N 1.205 124.113 122.820 0.148 0.000 1.930 107 A HA 0.250 4.532 4.320 -0.063 0.000 0.217 107 A C 2.587 180.207 177.584 0.060 0.000 1.175 107 A CA 1.603 53.704 52.037 0.106 0.000 0.627 107 A CB -0.881 18.162 19.000 0.071 0.000 0.815 107 A HN 0.497 nan 8.150 nan 0.000 0.443 108 A N -1.039 121.790 122.820 0.015 0.000 1.968 108 A HA -0.006 4.276 4.320 -0.063 0.000 0.217 108 A C 2.113 179.631 177.584 -0.110 0.000 1.169 108 A CA 1.639 53.657 52.037 -0.033 0.000 0.638 108 A CB -0.376 18.606 19.000 -0.029 0.000 0.812 108 A HN 0.418 nan 8.150 nan 0.000 0.446 109 M N -1.906 117.570 119.600 -0.207 0.000 2.288 109 M HA 0.043 4.485 4.480 -0.063 0.000 0.266 109 M C 0.073 176.031 176.300 -0.571 0.000 1.072 109 M CA 1.193 56.213 55.300 -0.467 0.000 1.132 109 M CB -0.801 31.331 32.600 -0.779 0.000 1.386 109 M HN 0.497 nan 8.290 nan 0.000 0.432 110 Y N -0.061 120.257 120.300 0.031 0.000 2.516 110 Y HA 0.257 4.769 4.550 -0.063 0.000 0.341 110 Y C -1.443 174.478 175.900 0.036 0.000 0.912 110 Y CA -1.629 56.500 58.100 0.049 0.000 1.167 110 Y CB -0.172 38.338 38.460 0.083 0.000 1.195 110 Y HN 0.135 nan 8.280 nan 0.000 0.610 111 P HA -0.111 nan 4.420 nan 0.000 0.225 111 P C 0.158 177.505 177.300 0.077 0.000 1.148 111 P CA 1.484 64.628 63.100 0.073 0.000 0.779 111 P CB 0.550 32.268 31.700 0.031 0.000 0.780 112 D N -0.680 119.777 120.400 0.095 0.000 2.538 112 D HA 0.232 4.834 4.640 -0.063 0.000 0.231 112 D C 1.276 177.639 176.300 0.104 0.000 1.229 112 D CA 0.340 54.389 54.000 0.082 0.000 0.828 112 D CB 0.952 41.788 40.800 0.060 0.000 1.035 112 D HN 0.098 nan 8.370 nan 0.000 0.495 113 G N 1.539 110.426 108.800 0.144 0.000 2.552 113 G HA2 -0.300 3.622 3.960 -0.063 0.000 0.265 113 G HA3 -0.300 3.622 3.960 -0.063 0.000 0.265 113 G C -0.210 174.784 174.900 0.156 0.000 1.234 113 G CA -0.556 44.614 45.100 0.117 0.000 0.944 113 G HN 0.288 nan 8.290 nan 0.000 0.568 114 L N 1.532 122.803 121.223 0.080 0.000 2.270 114 L HA 0.537 4.840 4.340 -0.063 0.000 0.286 114 L C 1.387 178.306 176.870 0.082 0.000 1.059 114 L CA -0.253 54.645 54.840 0.096 0.000 0.839 114 L CB 1.211 43.291 42.059 0.035 0.000 1.221 114 L HN 0.758 nan 8.230 nan 0.000 0.431 115 R N 1.213 121.771 120.500 0.096 0.000 1.889 115 R HA 0.280 4.583 4.340 -0.063 0.000 0.134 115 R C 0.023 176.359 176.300 0.059 0.000 2.065 115 R CA -0.183 55.956 56.100 0.064 0.000 1.705 115 R CB 0.444 30.778 30.300 0.056 0.000 1.387 115 R HN 0.418 nan 8.270 nan 0.000 0.484 116 T N 2.017 116.603 114.554 0.054 0.000 2.814 116 T HA 0.253 4.565 4.350 -0.063 0.000 0.297 116 T C -0.175 174.565 174.700 0.068 0.000 0.956 116 T CA -0.069 62.056 62.100 0.043 0.000 1.123 116 T CB 1.177 70.055 68.868 0.016 0.000 0.902 116 T HN 0.561 nan 8.240 nan 0.000 0.528 117 T N -0.778 113.819 114.554 0.072 0.000 2.864 117 T HA 0.658 4.970 4.350 -0.063 0.000 0.289 117 T C -0.456 174.311 174.700 0.111 0.000 1.082 117 T CA -0.873 61.287 62.100 0.099 0.000 1.009 117 T CB 0.999 69.927 68.868 0.100 0.000 1.234 117 T HN 0.248 nan 8.240 nan 0.000 0.526 118 V N 2.037 122.034 119.914 0.138 0.000 2.465 118 V HA 0.490 4.572 4.120 -0.063 0.000 0.279 118 V C -0.042 176.130 176.094 0.130 0.000 1.045 118 V CA -0.453 61.958 62.300 0.185 0.000 0.938 118 V CB 1.125 33.075 31.823 0.211 0.000 0.986 118 V HN 0.961 nan 8.190 nan 0.000 0.467 119 Q N 7.393 127.272 119.800 0.133 0.000 2.390 119 Q HA 0.459 4.761 4.340 -0.063 0.000 0.249 119 Q C -2.505 173.522 176.000 0.045 0.000 0.996 119 Q CA -1.486 54.367 55.803 0.083 0.000 0.899 119 Q CB 1.266 30.052 28.738 0.080 0.000 1.216 119 Q HN 0.528 nan 8.270 nan 0.000 0.465 120 P HA 0.304 nan 4.420 nan 0.000 0.274 120 P C -0.043 177.232 177.300 -0.041 0.000 1.246 120 P CA -0.413 62.668 63.100 -0.032 0.000 0.795 120 P CB 0.627 32.322 31.700 -0.007 0.000 1.006 121 G N 0.959 109.708 108.800 -0.085 0.000 2.653 121 G HA2 0.209 4.131 3.960 -0.063 0.000 0.265 121 G HA3 0.209 4.131 3.960 -0.063 0.000 0.265 121 G C -1.523 173.341 174.900 -0.060 0.000 1.237 121 G CA -0.782 44.275 45.100 -0.072 0.000 0.946 121 G HN 0.377 nan 8.290 nan 0.000 0.522 122 P HA -0.047 nan 4.420 nan 0.000 0.233 122 P C 1.893 179.160 177.300 -0.056 0.000 1.167 122 P CA -0.005 63.072 63.100 -0.038 0.000 0.770 122 P CB 0.162 31.843 31.700 -0.031 0.000 0.837 123 L N 0.589 121.757 121.223 -0.091 0.000 2.189 123 L HA -0.124 4.179 4.340 -0.063 0.000 0.214 123 L C 2.233 179.022 176.870 -0.136 0.000 1.097 123 L CA 1.882 56.647 54.840 -0.125 0.000 0.764 123 L CB -1.281 40.676 42.059 -0.169 0.000 0.900 123 L HN -0.052 nan 8.230 nan 0.000 0.436 124 A N -0.978 121.777 122.820 -0.108 0.000 2.168 124 A HA 0.168 4.450 4.320 -0.063 0.000 0.215 124 A C 2.247 179.922 177.584 0.151 0.000 1.152 124 A CA 1.060 53.098 52.037 0.002 0.000 0.716 124 A CB -0.775 18.277 19.000 0.087 0.000 0.794 124 A HN 0.531 nan 8.150 nan 0.000 0.465 125 A N -0.575 122.281 122.820 0.059 0.000 2.251 125 A HA 0.241 4.524 4.320 -0.063 0.000 0.209 125 A C 0.667 178.273 177.584 0.037 0.000 1.187 125 A CA 0.001 52.073 52.037 0.059 0.000 0.823 125 A CB 0.006 19.023 19.000 0.028 0.000 0.846 125 A HN 0.574 nan 8.150 nan 0.000 0.486 126 E N -0.896 119.312 120.200 0.013 0.000 2.227 126 E HA 0.593 4.905 4.350 -0.063 0.000 0.268 126 E C 0.270 176.848 176.600 -0.037 0.000 0.990 126 E CA -0.608 55.770 56.400 -0.037 0.000 0.856 126 E CB 1.213 30.866 29.700 -0.079 0.000 1.159 126 E HN 0.218 nan 8.360 nan 0.000 0.401 127 L N 0.089 121.221 121.223 -0.153 0.000 4.698 127 L HA -0.424 3.878 4.340 -0.063 0.000 0.053 127 L C 1.700 178.569 176.870 -0.001 0.000 3.624 127 L CA 1.425 56.068 54.840 -0.328 0.000 1.214 127 L CB -1.141 40.662 42.059 -0.427 0.000 3.190 127 L HN 0.593 nan 8.230 nan 0.000 0.946 128 E N 0.505 120.809 120.200 0.174 0.000 2.268 128 E HA -0.073 4.239 4.350 -0.063 0.000 0.195 128 E C 1.858 178.546 176.600 0.146 0.000 0.995 128 E CA 1.370 57.905 56.400 0.225 0.000 0.836 128 E CB -0.254 29.628 29.700 0.302 0.000 0.763 128 E HN 0.724 nan 8.360 nan 0.000 0.491 129 G N 0.308 109.258 108.800 0.251 0.000 2.683 129 G HA2 -0.041 3.881 3.960 -0.063 0.000 0.213 129 G HA3 -0.041 3.881 3.960 -0.063 0.000 0.213 129 G C 1.564 176.518 174.900 0.090 0.000 1.142 129 G CA 0.526 45.746 45.100 0.200 0.000 0.793 129 G HN 0.356 nan 8.290 nan 0.000 0.534 130 G N 2.210 111.047 108.800 0.061 0.000 2.553 130 G HA2 -0.196 3.727 3.960 -0.063 0.000 0.218 130 G HA3 -0.196 3.727 3.960 -0.063 0.000 0.218 130 G C 0.515 175.432 174.900 0.028 0.000 1.195 130 G CA 1.387 46.507 45.100 0.034 0.000 0.779 130 G HN 0.503 nan 8.290 nan 0.000 0.577 131 P HA 0.116 nan 4.420 nan 0.000 0.249 131 P C 0.085 177.382 177.300 -0.006 0.000 1.229 131 P CA 0.388 63.493 63.100 0.010 0.000 0.788 131 P CB 0.323 32.029 31.700 0.009 0.000 1.072 132 R N -0.347 120.147 120.500 -0.011 0.000 2.754 132 R HA 0.298 4.600 4.340 -0.063 0.000 0.255 132 R C -2.429 173.875 176.300 0.006 0.000 1.723 132 R CA -1.223 54.860 56.100 -0.028 0.000 1.596 132 R CB -0.087 30.153 30.300 -0.100 0.000 1.424 132 R HN -0.095 nan 8.270 nan 0.000 0.662 133 P HA -0.107 nan 4.420 nan 0.000 0.223 133 P C 0.957 178.294 177.300 0.062 0.000 1.151 133 P CA 1.344 64.475 63.100 0.051 0.000 0.787 133 P CB 0.326 32.047 31.700 0.035 0.000 0.788 134 T N -5.599 108.980 114.554 0.042 0.000 3.054 134 T HA 0.072 4.384 4.350 -0.063 0.000 0.255 134 T C 1.599 176.302 174.700 0.006 0.000 1.035 134 T CA -0.040 62.080 62.100 0.034 0.000 0.941 134 T CB -0.964 67.914 68.868 0.017 0.000 1.026 134 T HN 0.046 nan 8.240 nan 0.000 0.533 135 H N 1.020 120.015 119.070 -0.125 0.000 2.293 135 H HA 0.044 4.561 4.556 -0.064 0.000 0.300 135 H C 1.314 176.488 175.328 -0.257 0.000 1.082 135 H CA 1.823 57.709 56.048 -0.270 0.000 1.308 135 H CB -0.603 28.874 29.762 -0.475 0.000 1.375 135 H HN 0.462 nan 8.280 nan 0.000 0.495 136 F N 0.003 119.913 119.950 -0.067 0.000 2.365 136 F HA -0.013 4.477 4.527 -0.062 0.000 0.300 136 F C 2.657 178.392 175.800 -0.107 0.000 1.090 136 F CA 0.468 58.397 58.000 -0.118 0.000 1.408 136 F CB -0.198 38.789 39.000 -0.023 0.000 1.060 136 F HN 0.355 nan 8.300 nan 0.000 0.534 137 A N 0.226 123.093 122.820 0.078 0.000 1.969 137 A HA -0.033 4.249 4.320 -0.063 0.000 0.218 137 A C 2.494 180.099 177.584 0.035 0.000 1.169 137 A CA 1.669 53.743 52.037 0.062 0.000 0.635 137 A CB -1.354 17.681 19.000 0.057 0.000 0.810 137 A HN 0.388 nan 8.150 nan 0.000 0.445 138 G N -0.668 108.105 108.800 -0.044 0.000 2.396 138 G HA2 0.002 3.924 3.960 -0.063 0.000 0.214 138 G HA3 0.002 3.924 3.960 -0.063 0.000 0.214 138 G C 1.476 176.358 174.900 -0.029 0.000 1.166 138 G CA 1.040 46.117 45.100 -0.038 0.000 0.793 138 G HN 0.274 nan 8.290 nan 0.000 0.533 139 V N 1.194 121.022 119.914 -0.143 0.000 2.287 139 V HA -0.132 3.950 4.120 -0.063 0.000 0.248 139 V C 2.854 178.982 176.094 0.057 0.000 1.053 139 V CA 1.419 63.691 62.300 -0.046 0.000 1.027 139 V CB -0.452 31.347 31.823 -0.040 0.000 0.646 139 V HN 0.306 nan 8.190 nan 0.000 0.447 140 L N -0.567 120.693 121.223 0.062 0.000 2.179 140 L HA -0.093 4.209 4.340 -0.063 0.000 0.208 140 L C 2.590 179.522 176.870 0.103 0.000 1.096 140 L CA 1.485 56.363 54.840 0.063 0.000 0.779 140 L CB -0.957 41.122 42.059 0.033 0.000 0.922 140 L HN 0.382 nan 8.230 nan 0.000 0.443 141 T N -0.429 114.196 114.554 0.119 0.000 2.674 141 T HA -0.193 4.119 4.350 -0.063 0.000 0.265 141 T C 1.919 176.707 174.700 0.148 0.000 1.039 141 T CA 1.430 63.618 62.100 0.146 0.000 1.150 141 T CB -0.280 68.693 68.868 0.176 0.000 0.864 141 T HN 0.110 nan 8.240 nan 0.000 0.427 142 V N 1.137 121.160 119.914 0.182 0.000 2.427 142 V HA -0.111 3.972 4.120 -0.063 0.000 0.248 142 V C 2.475 178.666 176.094 0.161 0.000 1.051 142 V CA 1.341 63.756 62.300 0.192 0.000 1.048 142 V CB -0.391 31.622 31.823 0.315 0.000 0.666 142 V HN 0.327 nan 8.190 nan 0.000 0.456 143 V N -0.157 119.858 119.914 0.168 0.000 2.307 143 V HA -0.206 3.876 4.120 -0.063 0.000 0.245 143 V C 2.432 178.618 176.094 0.153 0.000 1.045 143 V CA 2.080 64.493 62.300 0.189 0.000 1.024 143 V CB -0.613 31.330 31.823 0.201 0.000 0.651 143 V HN 0.578 nan 8.190 nan 0.000 0.449 144 L N 0.370 121.672 121.223 0.131 0.000 2.013 144 L HA -0.244 4.058 4.340 -0.063 0.000 0.212 144 L C 2.405 179.327 176.870 0.086 0.000 1.073 144 L CA 2.106 57.021 54.840 0.125 0.000 0.753 144 L CB -0.757 41.396 42.059 0.156 0.000 0.890 144 L HN 0.253 nan 8.230 nan 0.000 0.432 145 K N -0.859 119.580 120.400 0.066 0.000 2.026 145 K HA -0.159 4.123 4.320 -0.063 0.000 0.208 145 K C 2.084 178.707 176.600 0.038 0.000 1.048 145 K CA 1.780 58.079 56.287 0.019 0.000 0.929 145 K CB -0.416 32.059 32.500 -0.041 0.000 0.713 145 K HN 0.322 nan 8.250 nan 0.000 0.439 146 L N 0.997 122.271 121.223 0.085 0.000 2.043 146 L HA -0.236 4.066 4.340 -0.063 0.000 0.212 146 L C 2.342 179.258 176.870 0.075 0.000 1.075 146 L CA 1.224 56.139 54.840 0.125 0.000 0.752 146 L CB -0.536 41.626 42.059 0.171 0.000 0.891 146 L HN 0.206 nan 8.230 nan 0.000 0.432 147 L N -0.972 120.298 121.223 0.078 0.000 2.141 147 L HA -0.185 4.117 4.340 -0.063 0.000 0.209 147 L C 2.761 179.642 176.870 0.018 0.000 1.094 147 L CA 0.816 55.691 54.840 0.057 0.000 0.763 147 L CB -0.421 41.687 42.059 0.082 0.000 0.908 147 L HN 0.360 nan 8.230 nan 0.000 0.437 148 Q N -0.286 119.520 119.800 0.009 0.000 2.187 148 Q HA -0.024 4.279 4.340 -0.063 0.000 0.199 148 Q C 2.273 178.240 176.000 -0.056 0.000 0.957 148 Q CA 1.226 57.017 55.803 -0.020 0.000 0.857 148 Q CB 0.021 28.747 28.738 -0.020 0.000 0.929 148 Q HN 0.538 nan 8.270 nan 0.000 0.453 149 I N -0.257 120.271 120.570 -0.069 0.000 2.193 149 I HA -0.202 3.930 4.170 -0.063 0.000 0.240 149 I C 2.100 178.105 176.117 -0.186 0.000 1.084 149 I CA 0.891 62.106 61.300 -0.142 0.000 1.365 149 I CB -0.108 37.789 38.000 -0.171 0.000 1.064 149 I HN -0.066 nan 8.210 nan 0.000 0.410 150 V N -0.415 119.409 119.914 -0.151 0.000 2.788 150 V HA 0.006 4.088 4.120 -0.063 0.000 0.251 150 V C 0.856 176.894 176.094 -0.094 0.000 1.068 150 V CA 0.348 62.559 62.300 -0.148 0.000 1.090 150 V CB -0.700 31.065 31.823 -0.096 0.000 0.710 150 V HN 0.417 nan 8.190 nan 0.000 0.467 151 R N -0.261 120.204 120.500 -0.059 0.000 3.158 151 R HA -0.145 4.157 4.340 -0.063 0.000 0.244 151 R C -2.285 174.000 176.300 -0.025 0.000 0.900 151 R CA 0.338 56.415 56.100 -0.038 0.000 0.618 151 R CB -1.904 28.365 30.300 -0.051 0.000 1.061 151 R HN 0.458 nan 8.270 nan 0.000 0.471 152 P HA 0.045 nan 4.420 nan 0.000 0.276 152 P C 0.202 177.513 177.300 0.018 0.000 1.252 152 P CA -0.347 62.762 63.100 0.015 0.000 0.802 152 P CB 0.745 32.472 31.700 0.044 0.000 1.035 153 D N 0.479 120.896 120.400 0.027 0.000 2.117 153 D HA -0.042 4.560 4.640 -0.063 0.000 0.198 153 D C 0.561 176.869 176.300 0.013 0.000 0.982 153 D CA 1.353 55.367 54.000 0.023 0.000 0.828 153 D CB 0.496 41.318 40.800 0.036 0.000 0.967 153 D HN 0.397 nan 8.370 nan 0.000 0.464 154 R N -0.606 119.915 120.500 0.036 0.000 2.771 154 R HA 0.584 4.886 4.340 -0.063 0.000 0.274 154 R C -1.168 175.110 176.300 -0.036 0.000 0.987 154 R CA -0.730 55.329 56.100 -0.068 0.000 0.908 154 R CB 3.003 33.204 30.300 -0.166 0.000 1.213 154 R HN -0.171 nan 8.270 nan 0.000 0.468 155 V N 2.523 122.318 119.914 -0.198 0.000 2.735 155 V HA 0.635 4.717 4.120 -0.063 0.000 0.310 155 V C -1.715 174.173 176.094 -0.343 0.000 1.061 155 V CA -0.664 61.572 62.300 -0.108 0.000 0.913 155 V CB 1.763 33.587 31.823 0.002 0.000 1.005 155 V HN 0.579 nan 8.190 nan 0.000 0.428 156 F N 6.278 126.047 119.950 -0.302 0.000 2.467 156 F HA 0.725 5.269 4.527 0.028 0.000 0.336 156 F C -0.456 175.071 175.800 -0.456 0.000 1.123 156 F CA -0.616 57.255 58.000 -0.215 0.000 0.964 156 F CB 1.774 40.710 39.000 -0.106 0.000 1.136 156 F HN 0.328 nan 8.300 nan 0.000 0.447 157 F N 0.621 120.675 119.950 0.174 0.000 2.565 157 F HA 0.652 5.129 4.527 -0.084 0.000 0.313 157 F C 0.672 176.547 175.800 0.126 0.000 1.091 157 F CA -1.210 56.871 58.000 0.134 0.000 0.915 157 F CB 1.878 40.918 39.000 0.067 0.000 1.208 157 F HN 0.572 nan 8.300 nan 0.000 0.453 158 G N 0.892 109.878 108.800 0.310 0.000 2.544 158 G HA2 0.165 4.087 3.960 -0.063 0.000 0.242 158 G HA3 0.165 4.087 3.960 -0.063 0.000 0.242 158 G C 0.328 175.354 174.900 0.210 0.000 1.247 158 G CA -0.288 44.944 45.100 0.220 0.000 0.840 158 G HN 0.857 nan 8.290 nan 0.000 0.578 159 E N 0.205 120.517 120.200 0.186 0.000 2.435 159 E HA -0.061 4.251 4.350 -0.063 0.000 0.195 159 E C 2.132 178.876 176.600 0.241 0.000 1.029 159 E CA 0.293 56.828 56.400 0.224 0.000 0.865 159 E CB 0.238 30.073 29.700 0.226 0.000 0.833 159 E HN 0.628 nan 8.360 nan 0.000 0.510 160 K N 1.292 121.797 120.400 0.174 0.000 2.063 160 K HA -0.132 4.150 4.320 -0.063 0.000 0.208 160 K C 0.406 177.110 176.600 0.174 0.000 1.048 160 K CA 1.274 57.649 56.287 0.147 0.000 0.928 160 K CB 0.217 32.780 32.500 0.106 0.000 0.713 160 K HN -0.130 nan 8.250 nan 0.000 0.442 161 D N 0.622 121.130 120.400 0.181 0.000 2.563 161 D HA -0.003 4.599 4.640 -0.063 0.000 0.222 161 D C -0.236 176.162 176.300 0.163 0.000 1.145 161 D CA -0.102 54.009 54.000 0.184 0.000 1.001 161 D CB 0.458 41.368 40.800 0.183 0.000 1.049 161 D HN 0.274 nan 8.370 nan 0.000 0.515 162 Y N 1.781 122.123 120.300 0.070 0.000 2.286 162 Y HA -0.152 4.360 4.550 -0.063 0.000 0.293 162 Y C 2.418 178.303 175.900 -0.023 0.000 1.124 162 Y CA 1.485 59.600 58.100 0.025 0.000 1.178 162 Y CB 0.349 38.824 38.460 0.024 0.000 1.010 162 Y HN 0.239 nan 8.280 nan 0.000 0.536 163 Q N 0.190 120.032 119.800 0.070 0.000 2.096 163 Q HA -0.318 3.984 4.340 -0.063 0.000 0.204 163 Q C 2.396 178.202 176.000 -0.323 0.000 0.982 163 Q CA 2.134 57.866 55.803 -0.118 0.000 0.850 163 Q CB -0.256 28.461 28.738 -0.034 0.000 0.901 163 Q HN 0.685 nan 8.270 nan 0.000 0.422 164 Q N -0.043 119.679 119.800 -0.129 0.000 2.096 164 Q HA -0.217 4.085 4.340 -0.063 0.000 0.204 164 Q C 2.134 177.947 176.000 -0.311 0.000 0.982 164 Q CA 1.506 57.243 55.803 -0.110 0.000 0.850 164 Q CB -0.203 28.651 28.738 0.194 0.000 0.901 164 Q HN 0.455 nan 8.270 nan 0.000 0.422 165 L N 0.370 121.389 121.223 -0.341 0.000 2.017 165 L HA -0.141 4.161 4.340 -0.063 0.000 0.208 165 L C 2.230 178.837 176.870 -0.438 0.000 1.073 165 L CA 1.502 56.083 54.840 -0.432 0.000 0.745 165 L CB -0.693 41.137 42.059 -0.382 0.000 0.894 165 L HN 0.137 nan 8.230 nan 0.000 0.432 166 V N -0.307 119.310 119.914 -0.495 0.000 2.287 166 V HA -0.317 3.765 4.120 -0.063 0.000 0.248 166 V C 2.610 178.506 176.094 -0.329 0.000 1.053 166 V CA 2.121 64.180 62.300 -0.400 0.000 1.027 166 V CB -0.579 31.023 31.823 -0.370 0.000 0.646 166 V HN 0.453 nan 8.190 nan 0.000 0.447 167 L N -0.901 120.099 121.223 -0.371 0.000 2.141 167 L HA -0.151 4.151 4.340 -0.063 0.000 0.209 167 L C 2.267 178.964 176.870 -0.288 0.000 1.094 167 L CA 1.487 56.120 54.840 -0.345 0.000 0.763 167 L CB -0.369 41.411 42.059 -0.465 0.000 0.908 167 L HN 0.282 nan 8.230 nan 0.000 0.437 168 I N -0.826 119.553 120.570 -0.318 0.000 2.439 168 I HA -0.234 3.898 4.170 -0.063 0.000 0.251 168 I C 2.612 178.597 176.117 -0.219 0.000 1.139 168 I CA 0.980 62.105 61.300 -0.291 0.000 1.438 168 I CB -0.230 37.479 38.000 -0.485 0.000 1.085 168 I HN 0.163 nan 8.210 nan 0.000 0.427 169 R N 0.395 120.761 120.500 -0.224 0.000 2.096 169 R HA -0.164 4.138 4.340 -0.063 0.000 0.235 169 R C 2.266 178.469 176.300 -0.162 0.000 1.127 169 R CA 1.182 57.184 56.100 -0.164 0.000 0.968 169 R CB -0.369 29.834 30.300 -0.161 0.000 0.861 169 R HN 0.497 nan 8.270 nan 0.000 0.440 170 Q N 0.664 120.347 119.800 -0.195 0.000 2.030 170 Q HA -0.208 4.094 4.340 -0.063 0.000 0.204 170 Q C 2.293 178.143 176.000 -0.251 0.000 0.986 170 Q CA 1.527 57.208 55.803 -0.203 0.000 0.843 170 Q CB -0.328 28.281 28.738 -0.215 0.000 0.904 170 Q HN 0.209 nan 8.270 nan 0.000 0.420 171 L N 0.530 121.587 121.223 -0.276 0.000 1.990 171 L HA -0.207 4.095 4.340 -0.063 0.000 0.213 171 L C 2.233 178.952 176.870 -0.251 0.000 1.072 171 L CA 1.682 56.312 54.840 -0.350 0.000 0.755 171 L CB -0.686 41.243 42.059 -0.216 0.000 0.889 171 L HN -0.010 nan 8.230 nan 0.000 0.432 172 V N 0.261 120.100 119.914 -0.124 0.000 2.287 172 V HA -0.325 3.757 4.120 -0.063 0.000 0.248 172 V C 2.824 178.890 176.094 -0.046 0.000 1.053 172 V CA 1.818 64.090 62.300 -0.047 0.000 1.027 172 V CB -1.511 30.295 31.823 -0.028 0.000 0.646 172 V HN 0.683 nan 8.190 nan 0.000 0.447 173 A N 0.241 123.013 122.820 -0.080 0.000 1.851 173 A HA -0.283 3.999 4.320 -0.063 0.000 0.216 173 A C 2.001 179.551 177.584 -0.056 0.000 1.195 173 A CA 2.263 54.262 52.037 -0.063 0.000 0.622 173 A CB -0.843 18.111 19.000 -0.077 0.000 0.831 173 A HN 0.549 nan 8.150 nan 0.000 0.444 174 D N -0.830 119.489 120.400 -0.134 0.000 2.144 174 D HA -0.081 4.521 4.640 -0.063 0.000 0.199 174 D C 1.295 177.635 176.300 0.065 0.000 0.984 174 D CA 1.015 54.939 54.000 -0.127 0.000 0.834 174 D CB -0.374 40.234 40.800 -0.319 0.000 0.955 174 D HN 0.633 nan 8.370 nan 0.000 0.465 175 F N -0.256 119.683 119.950 -0.018 0.000 2.660 175 F HA 0.119 4.608 4.527 -0.062 0.000 0.302 175 F C 0.058 175.851 175.800 -0.013 0.000 1.103 175 F CA -0.607 57.385 58.000 -0.013 0.000 1.340 175 F CB -0.298 38.696 39.000 -0.009 0.000 1.048 175 F HN -0.191 nan 8.300 nan 0.000 0.551 176 N N 1.038 119.824 118.700 0.144 0.000 2.754 176 N HA -0.194 4.508 4.740 -0.063 0.000 0.248 176 N C -0.772 174.778 175.510 0.066 0.000 1.093 176 N CA 0.117 53.213 53.050 0.076 0.000 0.699 176 N CB -1.645 36.881 38.487 0.064 0.000 1.016 176 N HN 0.242 nan 8.380 nan 0.000 0.552 177 L N -0.046 121.221 121.223 0.074 0.000 2.410 177 L HA 0.160 4.462 4.340 -0.063 0.000 0.273 177 L C 0.864 177.752 176.870 0.030 0.000 1.152 177 L CA -0.065 54.810 54.840 0.060 0.000 0.855 177 L CB 0.454 42.557 42.059 0.074 0.000 1.129 177 L HN 0.097 nan 8.230 nan 0.000 0.463 178 D N 3.221 123.634 120.400 0.021 0.000 2.713 178 D HA 0.282 4.884 4.640 -0.063 0.000 0.229 178 D C -0.849 175.454 176.300 0.006 0.000 1.136 178 D CA 0.205 54.211 54.000 0.009 0.000 1.010 178 D CB 0.323 41.126 40.800 0.004 0.000 1.084 178 D HN 0.161 nan 8.370 nan 0.000 0.495 179 V N 0.750 120.667 119.914 0.005 0.000 2.971 179 V HA 0.787 4.869 4.120 -0.063 0.000 0.309 179 V C -1.282 174.801 176.094 -0.018 0.000 1.130 179 V CA -0.812 61.487 62.300 -0.001 0.000 0.964 179 V CB 1.991 33.824 31.823 0.016 0.000 1.029 179 V HN 0.289 nan 8.190 nan 0.000 0.427 180 A N 5.057 127.850 122.820 -0.045 0.000 2.292 180 A HA 0.773 5.055 4.320 -0.063 0.000 0.319 180 A C -0.701 176.814 177.584 -0.115 0.000 1.206 180 A CA -0.459 51.533 52.037 -0.074 0.000 0.835 180 A CB 1.265 20.213 19.000 -0.087 0.000 1.164 180 A HN 1.080 nan 8.150 nan 0.000 0.505 181 V N 3.740 123.604 119.914 -0.084 0.000 2.364 181 V HA 0.270 4.352 4.120 -0.063 0.000 0.272 181 V C -0.112 175.906 176.094 -0.125 0.000 1.036 181 V CA -0.325 61.941 62.300 -0.057 0.000 0.880 181 V CB 1.137 32.962 31.823 0.004 0.000 0.991 181 V HN 0.581 nan 8.190 nan 0.000 0.460 182 V N 4.762 124.520 119.914 -0.261 0.000 2.347 182 V HA 0.590 4.672 4.120 -0.063 0.000 0.280 182 V C 0.850 176.919 176.094 -0.043 0.000 1.021 182 V CA -0.350 61.786 62.300 -0.272 0.000 0.847 182 V CB 1.394 32.804 31.823 -0.689 0.000 0.990 182 V HN 0.920 nan 8.190 nan 0.000 0.444 183 G N 3.753 112.573 108.800 0.033 0.000 2.356 183 G HA2 0.556 4.478 3.960 -0.063 0.000 0.298 183 G HA3 0.556 4.478 3.960 -0.063 0.000 0.298 183 G C -0.813 174.164 174.900 0.128 0.000 1.145 183 G CA -0.306 44.858 45.100 0.107 0.000 0.850 183 G HN 0.534 nan 8.290 nan 0.000 0.487 184 V N 4.320 124.333 119.914 0.165 0.000 2.495 184 V HA 0.325 4.407 4.120 -0.063 0.000 0.298 184 V C -2.024 174.150 176.094 0.134 0.000 1.031 184 V CA -1.599 60.795 62.300 0.157 0.000 0.871 184 V CB 2.279 34.215 31.823 0.190 0.000 0.988 184 V HN 0.589 nan 8.190 nan 0.000 0.432 185 P HA 0.062 nan 4.420 nan 0.000 0.265 185 P C 0.026 177.378 177.300 0.085 0.000 1.187 185 P CA 0.202 63.358 63.100 0.092 0.000 0.766 185 P CB 0.189 31.932 31.700 0.072 0.000 0.820 186 T N 2.258 116.858 114.554 0.078 0.000 2.902 186 T HA 0.100 4.412 4.350 -0.063 0.000 0.301 186 T C 0.410 175.134 174.700 0.041 0.000 1.012 186 T CA -0.150 61.988 62.100 0.063 0.000 1.151 186 T CB -0.028 68.872 68.868 0.053 0.000 0.946 186 T HN 0.044 nan 8.240 nan 0.000 0.542 187 V N 5.619 125.553 119.914 0.034 0.000 2.583 187 V HA 0.346 4.428 4.120 -0.063 0.000 0.287 187 V C 0.658 176.742 176.094 -0.017 0.000 1.051 187 V CA -0.265 62.045 62.300 0.017 0.000 1.010 187 V CB 0.776 32.618 31.823 0.032 0.000 0.988 187 V HN 0.745 nan 8.190 nan 0.000 0.478 188 R N 2.643 123.133 120.500 -0.016 0.000 2.803 188 R HA 0.496 4.798 4.340 -0.063 0.000 0.276 188 R C -0.595 175.685 176.300 -0.033 0.000 0.978 188 R CA -0.943 55.138 56.100 -0.031 0.000 0.939 188 R CB 1.931 32.222 30.300 -0.015 0.000 1.179 188 R HN 0.662 nan 8.270 nan 0.000 0.472 189 E N 0.676 120.849 120.200 -0.045 0.000 2.416 189 E HA 0.009 4.321 4.350 -0.063 0.000 0.254 189 E C 0.868 177.456 176.600 -0.020 0.000 1.241 189 E CA 0.168 56.548 56.400 -0.034 0.000 0.969 189 E CB 0.520 30.195 29.700 -0.041 0.000 0.999 189 E HN 0.740 nan 8.360 nan 0.000 0.481 190 A N 1.576 124.388 122.820 -0.014 0.000 1.933 190 A HA -0.205 4.078 4.320 -0.063 0.000 0.218 190 A C 1.438 179.017 177.584 -0.009 0.000 1.175 190 A CA 2.007 54.039 52.037 -0.009 0.000 0.628 190 A CB -0.477 18.519 19.000 -0.006 0.000 0.814 190 A HN 0.632 nan 8.150 nan 0.000 0.444 191 D N -2.308 118.085 120.400 -0.012 0.000 2.349 191 D HA 0.270 4.872 4.640 -0.063 0.000 0.224 191 D C 1.150 177.443 176.300 -0.012 0.000 1.029 191 D CA 1.036 55.029 54.000 -0.012 0.000 0.879 191 D CB -0.433 40.359 40.800 -0.013 0.000 0.906 191 D HN 0.794 nan 8.370 nan 0.000 0.528 192 G N -0.073 108.720 108.800 -0.013 0.000 2.195 192 G HA2 -0.248 3.674 3.960 -0.063 0.000 0.224 192 G HA3 -0.248 3.674 3.960 -0.063 0.000 0.224 192 G C -0.034 174.855 174.900 -0.018 0.000 0.990 192 G CA -0.026 45.067 45.100 -0.011 0.000 0.639 192 G HN 0.442 nan 8.290 nan 0.000 0.514 193 L N 2.343 123.551 121.223 -0.026 0.000 2.513 193 L HA 0.653 4.955 4.340 -0.063 0.000 0.272 193 L C 1.099 177.940 176.870 -0.049 0.000 1.187 193 L CA 0.312 55.130 54.840 -0.036 0.000 0.895 193 L CB 0.301 42.335 42.059 -0.042 0.000 1.147 193 L HN 0.991 nan 8.230 nan 0.000 0.483 194 A N 7.002 129.795 122.820 -0.045 0.000 2.546 194 A HA 0.180 4.462 4.320 -0.063 0.000 0.243 194 A C 0.513 178.032 177.584 -0.107 0.000 1.063 194 A CA -0.197 51.808 52.037 -0.053 0.000 0.757 194 A CB -0.326 18.658 19.000 -0.026 0.000 0.991 194 A HN 0.834 nan 8.150 nan 0.000 0.503 195 M N 2.282 121.784 119.600 -0.164 0.000 2.249 195 M HA 0.249 4.692 4.480 -0.063 0.000 0.340 195 M C 0.572 176.642 176.300 -0.382 0.000 1.166 195 M CA 0.844 55.928 55.300 -0.360 0.000 1.115 195 M CB 0.535 32.813 32.600 -0.536 0.000 1.606 195 M HN 0.824 nan 8.290 nan 0.000 0.448 196 S N 0.827 116.278 115.700 -0.415 0.000 2.542 196 S HA 0.269 4.701 4.470 -0.063 0.000 0.276 196 S C 0.366 174.920 174.600 -0.077 0.000 1.148 196 S CA -0.779 57.338 58.200 -0.137 0.000 0.886 196 S CB 1.607 64.771 63.200 -0.061 0.000 1.109 196 S HN 0.690 nan 8.310 nan 0.000 0.458 197 S N 2.688 118.485 115.700 0.162 0.000 2.419 197 S HA -0.050 4.382 4.470 -0.063 0.000 0.235 197 S C 1.582 176.004 174.600 -0.298 0.000 1.019 197 S CA 0.919 59.142 58.200 0.039 0.000 0.982 197 S CB -0.239 62.965 63.200 0.006 0.000 0.789 197 S HN 0.682 nan 8.310 nan 0.000 0.490 198 R N 1.073 121.348 120.500 -0.376 0.000 2.313 198 R HA 0.195 4.497 4.340 -0.063 0.000 0.199 198 R C 1.036 177.041 176.300 -0.493 0.000 0.958 198 R CA 0.023 55.678 56.100 -0.741 0.000 1.047 198 R CB -0.164 29.799 30.300 -0.562 0.000 0.955 198 R HN 0.266 nan 8.270 nan 0.000 0.481 199 N N 1.651 120.199 118.700 -0.253 0.000 2.309 199 N HA -0.156 4.546 4.740 -0.063 0.000 0.182 199 N C 1.607 177.076 175.510 -0.068 0.000 1.018 199 N CA 1.002 53.974 53.050 -0.131 0.000 0.876 199 N CB -0.073 38.346 38.487 -0.114 0.000 0.972 199 N HN 0.400 nan 8.380 nan 0.000 0.434 200 R N -0.397 120.054 120.500 -0.081 0.000 2.235 200 R HA -0.036 4.266 4.340 -0.063 0.000 0.213 200 R C 1.377 177.790 176.300 0.188 0.000 1.059 200 R CA 0.773 56.896 56.100 0.038 0.000 0.997 200 R CB -0.788 29.536 30.300 0.041 0.000 0.884 200 R HN 0.399 nan 8.270 nan 0.000 0.462 201 Y N 1.669 121.951 120.300 -0.030 0.000 2.421 201 Y HA 0.016 4.529 4.550 -0.061 0.000 0.292 201 Y C 0.882 176.771 175.900 -0.018 0.000 1.136 201 Y CA -0.460 57.626 58.100 -0.024 0.000 1.255 201 Y CB 0.058 38.505 38.460 -0.022 0.000 0.991 201 Y HN -0.039 nan 8.280 nan 0.000 0.552 202 L N 2.482 123.791 121.223 0.142 0.000 2.410 202 L HA 0.018 4.320 4.340 -0.063 0.000 0.273 202 L C 0.094 176.991 176.870 0.046 0.000 1.144 202 L CA -0.599 54.283 54.840 0.070 0.000 0.863 202 L CB 0.143 42.221 42.059 0.033 0.000 1.140 202 L HN 0.202 nan 8.230 nan 0.000 0.463 203 D N 3.621 124.040 120.400 0.030 0.000 2.371 203 D HA 0.152 4.755 4.640 -0.063 0.000 0.242 203 D C -1.933 174.373 176.300 0.011 0.000 1.218 203 D CA -1.731 52.279 54.000 0.017 0.000 0.945 203 D CB 0.322 41.127 40.800 0.008 0.000 1.137 203 D HN 0.123 nan 8.370 nan 0.000 0.464 204 P HA -0.254 nan 4.420 nan 0.000 0.216 204 P C 1.339 178.640 177.300 0.001 0.000 1.167 204 P CA 2.870 65.972 63.100 0.003 0.000 0.914 204 P CB -0.198 31.504 31.700 0.002 0.000 0.793 205 A N -0.542 122.279 122.820 0.001 0.000 1.892 205 A HA -0.327 3.955 4.320 -0.063 0.000 0.218 205 A C 2.260 179.843 177.584 -0.001 0.000 1.188 205 A CA 2.223 54.260 52.037 -0.001 0.000 0.631 205 A CB -1.537 17.463 19.000 -0.001 0.000 0.822 205 A HN 0.252 nan 8.150 nan 0.000 0.447 206 Q N -1.412 118.389 119.800 0.002 0.000 2.084 206 Q HA -0.227 4.075 4.340 -0.063 0.000 0.202 206 Q C 2.335 178.334 176.000 -0.000 0.000 0.978 206 Q CA 1.712 57.517 55.803 0.002 0.000 0.844 206 Q CB -0.212 28.532 28.738 0.010 0.000 0.898 206 Q HN 0.600 nan 8.270 nan 0.000 0.426 207 R N 1.034 121.534 120.500 0.001 0.000 2.096 207 R HA -0.110 4.192 4.340 -0.063 0.000 0.235 207 R C 1.909 178.204 176.300 -0.008 0.000 1.127 207 R CA 1.638 57.736 56.100 -0.004 0.000 0.968 207 R CB -0.679 29.620 30.300 -0.003 0.000 0.861 207 R HN 0.245 nan 8.270 nan 0.000 0.440 208 A N 0.397 123.213 122.820 -0.007 0.000 1.855 208 A HA 0.008 4.290 4.320 -0.063 0.000 0.215 208 A C 2.417 179.996 177.584 -0.009 0.000 1.191 208 A CA 1.769 53.801 52.037 -0.008 0.000 0.613 208 A CB -1.252 17.744 19.000 -0.006 0.000 0.829 208 A HN 0.484 nan 8.150 nan 0.000 0.442 209 A N -0.233 122.582 122.820 -0.009 0.000 1.978 209 A HA 0.154 4.436 4.320 -0.063 0.000 0.220 209 A C 2.398 179.973 177.584 -0.014 0.000 1.170 209 A CA 1.970 54.001 52.037 -0.010 0.000 0.636 209 A CB -0.909 18.086 19.000 -0.009 0.000 0.810 209 A HN 1.129 nan 8.150 nan 0.000 0.448 210 A N -0.700 122.111 122.820 -0.015 0.000 2.070 210 A HA 0.007 4.289 4.320 -0.063 0.000 0.220 210 A C 2.148 179.719 177.584 -0.022 0.000 1.159 210 A CA 1.426 53.452 52.037 -0.020 0.000 0.656 210 A CB -0.926 18.062 19.000 -0.020 0.000 0.800 210 A HN 0.717 nan 8.150 nan 0.000 0.453 211 V N -0.129 119.774 119.914 -0.018 0.000 2.660 211 V HA -0.251 3.831 4.120 -0.063 0.000 0.257 211 V C 2.661 178.746 176.094 -0.016 0.000 1.088 211 V CA 2.044 64.334 62.300 -0.017 0.000 1.106 211 V CB -0.738 31.077 31.823 -0.014 0.000 0.686 211 V HN 0.621 nan 8.190 nan 0.000 0.481 212 A N -0.734 122.076 122.820 -0.016 0.000 2.070 212 A HA -0.126 4.156 4.320 -0.063 0.000 0.220 212 A C 1.998 179.571 177.584 -0.018 0.000 1.159 212 A CA 1.820 53.848 52.037 -0.015 0.000 0.656 212 A CB -0.427 18.564 19.000 -0.016 0.000 0.800 212 A HN 0.532 nan 8.150 nan 0.000 0.453 213 L N 0.357 121.566 121.223 -0.023 0.000 2.005 213 L HA -0.145 4.157 4.340 -0.063 0.000 0.207 213 L C 3.031 179.890 176.870 -0.018 0.000 1.072 213 L CA 2.346 57.169 54.840 -0.027 0.000 0.744 213 L CB -0.682 41.355 42.059 -0.037 0.000 0.895 213 L HN 0.531 nan 8.230 nan 0.000 0.433 214 S N -0.864 114.827 115.700 -0.014 0.000 2.406 214 S HA -0.074 4.358 4.470 -0.063 0.000 0.228 214 S C 2.113 176.714 174.600 0.002 0.000 1.020 214 S CA 0.652 58.849 58.200 -0.007 0.000 0.965 214 S CB -0.671 62.525 63.200 -0.007 0.000 0.798 214 S HN 0.303 nan 8.310 nan 0.000 0.488 215 A N 2.412 125.231 122.820 -0.002 0.000 1.873 215 A HA 0.307 4.589 4.320 -0.063 0.000 0.215 215 A C 2.574 180.163 177.584 0.009 0.000 1.186 215 A CA 1.714 53.752 52.037 0.002 0.000 0.616 215 A CB -1.579 17.418 19.000 -0.004 0.000 0.823 215 A HN 0.825 nan 8.150 nan 0.000 0.442 216 A N -0.015 122.807 122.820 0.002 0.000 1.873 216 A HA -0.158 4.124 4.320 -0.063 0.000 0.218 216 A C 2.208 179.798 177.584 0.011 0.000 1.193 216 A CA 1.768 53.807 52.037 0.004 0.000 0.629 216 A CB -0.766 18.231 19.000 -0.006 0.000 0.826 216 A HN 0.492 nan 8.150 nan 0.000 0.447 217 L N -0.399 120.828 121.223 0.006 0.000 2.017 217 L HA -0.165 4.137 4.340 -0.063 0.000 0.208 217 L C 3.056 179.941 176.870 0.025 0.000 1.073 217 L CA 1.927 56.770 54.840 0.005 0.000 0.745 217 L CB -1.059 40.997 42.059 -0.005 0.000 0.894 217 L HN 0.694 nan 8.230 nan 0.000 0.432 218 T N -2.635 111.948 114.554 0.049 0.000 2.904 218 T HA -0.051 4.261 4.350 -0.063 0.000 0.267 218 T C 1.949 176.763 174.700 0.191 0.000 1.059 218 T CA 0.824 62.995 62.100 0.119 0.000 1.137 218 T CB -0.242 68.697 68.868 0.120 0.000 0.879 218 T HN 0.283 nan 8.240 nan 0.000 0.467 219 A N 2.084 124.964 122.820 0.101 0.000 1.877 219 A HA 0.289 4.571 4.320 -0.063 0.000 0.216 219 A C 2.877 180.517 177.584 0.093 0.000 1.186 219 A CA 2.025 54.117 52.037 0.091 0.000 0.620 219 A CB -1.515 17.510 19.000 0.042 0.000 0.822 219 A HN 0.781 nan 8.150 nan 0.000 0.443 220 A N -0.103 122.748 122.820 0.051 0.000 1.908 220 A HA 0.097 4.379 4.320 -0.063 0.000 0.218 220 A C 2.507 180.092 177.584 0.001 0.000 1.181 220 A CA 2.309 54.359 52.037 0.022 0.000 0.627 220 A CB -1.087 17.916 19.000 0.004 0.000 0.818 220 A HN 1.164 nan 8.150 nan 0.000 0.445 221 A N -1.368 121.441 122.820 -0.019 0.000 1.972 221 A HA -0.184 4.098 4.320 -0.063 0.000 0.219 221 A C 1.997 179.430 177.584 -0.251 0.000 1.169 221 A CA 1.581 53.539 52.037 -0.132 0.000 0.635 221 A CB -0.800 18.100 19.000 -0.168 0.000 0.810 221 A HN 0.733 nan 8.150 nan 0.000 0.446 222 H N -1.252 117.819 119.070 0.001 0.000 2.465 222 H HA 0.184 4.702 4.556 -0.063 0.000 0.289 222 H C 2.485 177.817 175.328 0.005 0.000 1.022 222 H CA 0.922 56.973 56.048 0.005 0.000 1.340 222 H CB -0.203 29.561 29.762 0.003 0.000 1.437 222 H HN 0.531 nan 8.280 nan 0.000 0.539 223 A N 1.489 124.367 122.820 0.096 0.000 2.070 223 A HA -0.057 4.225 4.320 -0.063 0.000 0.220 223 A C 2.550 180.149 177.584 0.026 0.000 1.159 223 A CA 1.222 53.290 52.037 0.052 0.000 0.656 223 A CB -0.560 18.463 19.000 0.039 0.000 0.800 223 A HN 0.406 nan 8.150 nan 0.000 0.453 224 A N -0.751 122.072 122.820 0.005 0.000 2.121 224 A HA -0.021 4.261 4.320 -0.063 0.000 0.218 224 A C 2.081 179.670 177.584 0.008 0.000 1.154 224 A CA 1.865 53.900 52.037 -0.003 0.000 0.679 224 A CB -1.100 17.885 19.000 -0.025 0.000 0.795 224 A HN 0.442 nan 8.150 nan 0.000 0.458 225 T N 0.105 114.666 114.554 0.012 0.000 2.897 225 T HA -0.019 4.293 4.350 -0.063 0.000 0.271 225 T C 1.694 176.406 174.700 0.021 0.000 1.084 225 T CA 1.344 63.456 62.100 0.020 0.000 1.123 225 T CB -0.204 68.679 68.868 0.024 0.000 0.865 225 T HN 0.589 nan 8.240 nan 0.000 0.496 226 A N 0.365 123.197 122.820 0.019 0.000 2.308 226 A HA 0.640 4.922 4.320 -0.063 0.000 0.217 226 A C 1.172 178.765 177.584 0.015 0.000 1.216 226 A CA 0.413 52.461 52.037 0.017 0.000 0.864 226 A CB -0.205 18.806 19.000 0.017 0.000 0.902 226 A HN 0.764 nan 8.150 nan 0.000 0.499 227 G N -2.622 106.187 108.800 0.015 0.000 2.408 227 G HA2 0.342 4.264 3.960 -0.063 0.000 0.682 227 G HA3 0.342 4.264 3.960 -0.063 0.000 0.682 227 G C 0.657 175.562 174.900 0.007 0.000 1.303 227 G CA -0.252 44.856 45.100 0.013 0.000 0.966 227 G HN 1.129 nan 8.290 nan 0.000 0.560 228 A N -0.836 121.987 122.820 0.004 0.000 1.968 228 A HA 0.132 4.414 4.320 -0.063 0.000 0.217 228 A C 2.231 179.815 177.584 0.001 0.000 1.169 228 A CA 2.549 54.584 52.037 -0.002 0.000 0.638 228 A CB -0.358 18.639 19.000 -0.005 0.000 0.812 228 A HN 1.195 nan 8.150 nan 0.000 0.446 229 Q N 0.007 119.809 119.800 0.004 0.000 2.079 229 Q HA 0.020 4.323 4.340 -0.063 0.000 0.200 229 Q C 2.048 178.052 176.000 0.007 0.000 0.974 229 Q CA 2.029 57.835 55.803 0.005 0.000 0.840 229 Q CB -0.552 28.189 28.738 0.006 0.000 0.898 229 Q HN 0.518 nan 8.270 nan 0.000 0.430 230 A N 0.526 123.350 122.820 0.008 0.000 1.883 230 A HA -0.098 4.184 4.320 -0.063 0.000 0.217 230 A C 2.319 179.910 177.584 0.011 0.000 1.186 230 A CA 1.997 54.040 52.037 0.010 0.000 0.624 230 A CB -1.343 17.665 19.000 0.013 0.000 0.822 230 A HN 0.543 nan 8.150 nan 0.000 0.444 231 A N -0.212 122.612 122.820 0.008 0.000 1.865 231 A HA -0.112 4.170 4.320 -0.063 0.000 0.217 231 A C 2.214 179.802 177.584 0.005 0.000 1.191 231 A CA 1.660 53.700 52.037 0.005 0.000 0.623 231 A CB -0.742 18.255 19.000 -0.005 0.000 0.826 231 A HN 0.482 nan 8.150 nan 0.000 0.444 232 L N -0.653 120.573 121.223 0.004 0.000 2.046 232 L HA -0.209 4.093 4.340 -0.063 0.000 0.208 232 L C 2.144 179.018 176.870 0.008 0.000 1.077 232 L CA 1.615 56.459 54.840 0.006 0.000 0.747 232 L CB -0.669 41.394 42.059 0.007 0.000 0.896 232 L HN 0.321 nan 8.230 nan 0.000 0.432 233 D N -0.085 120.320 120.400 0.008 0.000 2.144 233 D HA -0.108 4.494 4.640 -0.063 0.000 0.200 233 D C 2.215 178.520 176.300 0.008 0.000 0.978 233 D CA 1.320 55.325 54.000 0.008 0.000 0.833 233 D CB -0.036 40.769 40.800 0.008 0.000 0.961 233 D HN 0.293 nan 8.370 nan 0.000 0.470 234 A N 1.083 123.909 122.820 0.011 0.000 1.877 234 A HA -0.053 4.229 4.320 -0.063 0.000 0.216 234 A C 2.312 179.902 177.584 0.010 0.000 1.186 234 A CA 2.222 54.266 52.037 0.013 0.000 0.620 234 A CB -0.803 18.209 19.000 0.020 0.000 0.822 234 A HN 0.227 nan 8.150 nan 0.000 0.443 235 A N -0.302 122.524 122.820 0.010 0.000 1.883 235 A HA -0.191 4.091 4.320 -0.063 0.000 0.217 235 A C 2.254 179.839 177.584 0.002 0.000 1.186 235 A CA 1.713 53.754 52.037 0.006 0.000 0.624 235 A CB -0.513 18.489 19.000 0.004 0.000 0.822 235 A HN 0.531 nan 8.150 nan 0.000 0.444 236 R N -0.701 119.801 120.500 0.003 0.000 2.096 236 R HA -0.096 4.206 4.340 -0.063 0.000 0.235 236 R C 2.449 178.749 176.300 -0.000 0.000 1.127 236 R CA 1.191 57.292 56.100 0.001 0.000 0.968 236 R CB -0.430 29.873 30.300 0.005 0.000 0.861 236 R HN 0.539 nan 8.270 nan 0.000 0.440 237 A N 0.399 123.220 122.820 0.002 0.000 1.902 237 A HA -0.116 4.166 4.320 -0.063 0.000 0.217 237 A C 2.296 179.879 177.584 -0.001 0.000 1.181 237 A CA 1.385 53.423 52.037 0.001 0.000 0.623 237 A CB -0.466 18.535 19.000 0.003 0.000 0.818 237 A HN 0.125 nan 8.150 nan 0.000 0.443 238 V N 0.131 120.044 119.914 -0.001 0.000 2.295 238 V HA -0.269 3.813 4.120 -0.063 0.000 0.246 238 V C 2.574 178.664 176.094 -0.007 0.000 1.049 238 V CA 1.987 64.285 62.300 -0.003 0.000 1.024 238 V CB -0.862 30.960 31.823 -0.002 0.000 0.648 238 V HN 0.566 nan 8.190 nan 0.000 0.447 239 L N -0.083 121.134 121.223 -0.009 0.000 2.012 239 L HA -0.216 4.086 4.340 -0.063 0.000 0.210 239 L C 2.358 179.221 176.870 -0.012 0.000 1.073 239 L CA 1.749 56.580 54.840 -0.014 0.000 0.748 239 L CB -0.782 41.266 42.059 -0.018 0.000 0.891 239 L HN 0.330 nan 8.230 nan 0.000 0.431 240 D N 0.011 120.406 120.400 -0.008 0.000 2.263 240 D HA -0.123 4.479 4.640 -0.063 0.000 0.208 240 D C 2.055 178.351 176.300 -0.006 0.000 0.971 240 D CA 1.264 55.261 54.000 -0.006 0.000 0.867 240 D CB 0.012 40.810 40.800 -0.003 0.000 0.929 240 D HN 0.326 nan 8.370 nan 0.000 0.492 241 A N 0.035 122.852 122.820 -0.006 0.000 2.167 241 A HA 0.352 4.634 4.320 -0.063 0.000 0.214 241 A C 1.203 178.783 177.584 -0.007 0.000 1.151 241 A CA 0.536 52.570 52.037 -0.005 0.000 0.735 241 A CB -0.001 18.996 19.000 -0.005 0.000 0.802 241 A HN 0.159 nan 8.150 nan 0.000 0.467 242 A N 1.725 124.540 122.820 -0.008 0.000 2.260 242 A HA 0.600 4.882 4.320 -0.063 0.000 0.308 242 A C -2.566 175.013 177.584 -0.009 0.000 1.254 242 A CA -1.710 50.321 52.037 -0.009 0.000 0.874 242 A CB 0.216 19.209 19.000 -0.012 0.000 1.153 242 A HN 0.228 nan 8.150 nan 0.000 0.527 243 P HA 0.336 nan 4.420 nan 0.000 0.281 243 P C 0.797 178.092 177.300 -0.007 0.000 1.252 243 P CA 1.066 64.162 63.100 -0.007 0.000 0.778 243 P CB 1.274 32.970 31.700 -0.005 0.000 0.895 244 G N 1.717 110.512 108.800 -0.007 0.000 2.176 244 G HA2 -0.200 3.723 3.960 -0.063 0.000 0.253 244 G HA3 -0.200 3.723 3.960 -0.063 0.000 0.253 244 G C -0.063 174.831 174.900 -0.010 0.000 0.979 244 G CA -0.096 44.999 45.100 -0.007 0.000 0.641 244 G HN 0.535 nan 8.290 nan 0.000 0.530 245 V N 1.303 121.209 119.914 -0.013 0.000 2.432 245 V HA 0.663 4.745 4.120 -0.063 0.000 0.271 245 V C 0.669 176.751 176.094 -0.020 0.000 1.046 245 V CA 0.226 62.515 62.300 -0.019 0.000 0.945 245 V CB 1.320 33.130 31.823 -0.022 0.000 0.992 245 V HN 1.183 nan 8.190 nan 0.000 0.471 246 A N 5.483 128.288 122.820 -0.025 0.000 2.285 246 A HA 0.677 4.959 4.320 -0.063 0.000 0.310 246 A C -0.465 177.095 177.584 -0.039 0.000 1.266 246 A CA -0.522 51.500 52.037 -0.024 0.000 0.832 246 A CB 0.960 19.950 19.000 -0.017 0.000 1.163 246 A HN 0.630 nan 8.150 nan 0.000 0.499 247 V N 3.574 123.465 119.914 -0.039 0.000 2.485 247 V HA 0.015 4.097 4.120 -0.063 0.000 0.287 247 V C 0.624 176.687 176.094 -0.052 0.000 1.022 247 V CA 0.384 62.650 62.300 -0.057 0.000 1.067 247 V CB 0.425 32.227 31.823 -0.036 0.000 0.967 247 V HN 0.935 nan 8.190 nan 0.000 0.479 248 D N 2.941 123.277 120.400 -0.107 0.000 2.197 248 D HA 0.098 4.700 4.640 -0.063 0.000 0.212 248 D C 0.093 176.423 176.300 0.049 0.000 0.963 248 D CA 1.456 55.425 54.000 -0.051 0.000 0.864 248 D CB 0.375 41.128 40.800 -0.078 0.000 1.009 248 D HN 0.736 nan 8.370 nan 0.000 0.479 249 Y N -1.583 118.719 120.300 0.003 0.000 2.656 249 Y HA 0.591 5.102 4.550 -0.065 0.000 0.334 249 Y C -1.775 174.125 175.900 0.000 0.000 1.179 249 Y CA -1.632 56.469 58.100 0.003 0.000 1.050 249 Y CB 1.116 39.580 38.460 0.006 0.000 1.308 249 Y HN -0.229 nan 8.280 nan 0.000 0.456 250 L N 1.903 123.257 121.223 0.217 0.000 2.491 250 L HA 0.649 4.951 4.340 -0.063 0.000 0.267 250 L C -1.523 175.437 176.870 0.150 0.000 0.971 250 L CA -0.191 54.732 54.840 0.139 0.000 0.857 250 L CB 1.842 43.931 42.059 0.049 0.000 1.226 250 L HN 0.865 nan 8.230 nan 0.000 0.408 251 E N 3.873 124.169 120.200 0.159 0.000 2.308 251 E HA 0.433 4.745 4.350 -0.063 0.000 0.275 251 E C -1.648 174.966 176.600 0.024 0.000 0.890 251 E CA -0.952 55.493 56.400 0.075 0.000 0.754 251 E CB 2.391 32.116 29.700 0.041 0.000 1.207 251 E HN 0.362 nan 8.360 nan 0.000 0.426 252 L N 3.388 124.608 121.223 -0.005 0.000 2.326 252 L HA 0.444 4.746 4.340 -0.063 0.000 0.278 252 L C -0.140 176.706 176.870 -0.041 0.000 1.092 252 L CA 0.136 54.958 54.840 -0.031 0.000 0.810 252 L CB 0.505 42.545 42.059 -0.030 0.000 1.153 252 L HN 0.457 nan 8.230 nan 0.000 0.439 253 R N 0.920 121.385 120.500 -0.058 0.000 2.764 253 R HA 0.342 4.644 4.340 -0.063 0.000 0.270 253 R C -1.142 175.119 176.300 -0.064 0.000 1.014 253 R CA -0.993 55.075 56.100 -0.053 0.000 0.904 253 R CB 1.464 31.741 30.300 -0.039 0.000 1.236 253 R HN 0.703 nan 8.270 nan 0.000 0.466 254 D N -0.186 120.184 120.400 -0.051 0.000 2.384 254 D HA 0.020 4.622 4.640 -0.063 0.000 0.244 254 D C 1.513 177.801 176.300 -0.021 0.000 1.251 254 D CA -0.404 53.563 54.000 -0.055 0.000 0.961 254 D CB 0.431 41.199 40.800 -0.054 0.000 1.116 254 D HN 0.486 nan 8.370 nan 0.000 0.484 255 I N -2.848 117.714 120.570 -0.013 0.000 2.423 255 I HA 0.056 4.188 4.170 -0.063 0.000 0.254 255 I C 1.850 178.054 176.117 0.145 0.000 1.151 255 I CA 1.673 63.018 61.300 0.076 0.000 1.421 255 I CB -0.806 37.230 38.000 0.060 0.000 1.079 255 I HN 0.424 nan 8.210 nan 0.000 0.431 256 G N 0.406 109.235 108.800 0.049 0.000 3.141 256 G HA2 0.376 4.298 3.960 -0.063 0.000 0.218 256 G HA3 0.376 4.298 3.960 -0.063 0.000 0.218 256 G C 0.863 175.764 174.900 0.003 0.000 1.170 256 G CA -0.065 45.040 45.100 0.009 0.000 0.769 256 G HN 0.479 nan 8.290 nan 0.000 0.546 257 L N -1.420 119.827 121.223 0.040 0.000 4.351 257 L HA -0.168 4.134 4.340 -0.063 0.000 0.410 257 L C 1.519 178.371 176.870 -0.030 0.000 1.150 257 L CA -0.113 54.734 54.840 0.012 0.000 0.961 257 L CB -1.958 40.108 42.059 0.011 0.000 2.130 257 L HN 0.350 nan 8.230 nan 0.000 0.787 258 G N -0.135 108.647 108.800 -0.031 0.000 2.535 258 G HA2 0.504 4.426 3.960 -0.063 0.000 0.282 258 G HA3 0.504 4.426 3.960 -0.063 0.000 0.282 258 G C -2.394 172.484 174.900 -0.037 0.000 1.350 258 G CA -0.761 44.317 45.100 -0.037 0.000 1.039 258 G HN 0.019 nan 8.290 nan 0.000 0.509 259 P HA 0.164 nan 4.420 nan 0.000 0.266 259 P C -0.261 177.016 177.300 -0.038 0.000 1.195 259 P CA -0.059 63.021 63.100 -0.034 0.000 0.768 259 P CB 0.622 32.305 31.700 -0.027 0.000 0.838 260 M N 5.429 125.004 119.600 -0.040 0.000 2.146 260 M HA 0.388 4.830 4.480 -0.063 0.000 0.357 260 M C -2.354 173.922 176.300 -0.040 0.000 1.261 260 M CA -2.039 53.231 55.300 -0.050 0.000 1.106 260 M CB 0.267 32.835 32.600 -0.053 0.000 1.612 260 M HN 0.134 nan 8.290 nan 0.000 0.470 261 P HA 0.152 nan 4.420 nan 0.000 0.272 261 P C -1.314 175.976 177.300 -0.017 0.000 1.223 261 P CA -0.567 62.520 63.100 -0.022 0.000 0.784 261 P CB 0.389 32.080 31.700 -0.014 0.000 0.923 262 L N 2.852 124.074 121.223 -0.002 0.000 2.360 262 L HA 0.200 4.502 4.340 -0.063 0.000 0.276 262 L C 0.279 177.168 176.870 0.031 0.000 1.121 262 L CA 0.562 55.406 54.840 0.007 0.000 0.845 262 L CB -1.057 41.006 42.059 0.007 0.000 1.143 262 L HN 0.586 nan 8.230 nan 0.000 0.452 263 N N 1.421 120.147 118.700 0.045 0.000 3.189 263 N HA -0.103 4.599 4.740 -0.063 0.000 0.231 263 N C 0.106 175.729 175.510 0.189 0.000 1.035 263 N CA 0.379 53.494 53.050 0.108 0.000 0.946 263 N CB -1.387 37.162 38.487 0.104 0.000 1.092 263 N HN 0.834 nan 8.380 nan 0.000 0.532 264 G N -0.365 108.446 108.800 0.018 0.000 3.008 264 G HA2 0.735 4.657 3.960 -0.063 0.000 0.181 264 G HA3 0.735 4.657 3.960 -0.063 0.000 0.181 264 G C -0.930 173.660 174.900 -0.517 0.000 1.309 264 G CA 0.053 45.001 45.100 -0.254 0.000 1.009 264 G HN 0.114 nan 8.290 nan 0.000 0.584 265 S N -1.720 113.588 115.700 -0.654 0.000 2.538 265 S HA 0.785 5.217 4.470 -0.063 0.000 0.288 265 S C -0.013 174.408 174.600 -0.298 0.000 1.108 265 S CA 0.394 58.277 58.200 -0.528 0.000 0.971 265 S CB 1.309 64.062 63.200 -0.745 0.000 1.041 265 S HN 1.651 nan 8.310 nan 0.000 0.483 266 G N 2.673 111.347 108.800 -0.210 0.000 2.588 266 G HA2 0.601 4.524 3.960 -0.063 0.000 0.281 266 G HA3 0.601 4.524 3.960 -0.063 0.000 0.281 266 G C -1.868 172.929 174.900 -0.171 0.000 1.223 266 G CA -0.716 44.287 45.100 -0.163 0.000 0.871 266 G HN 0.737 nan 8.290 nan 0.000 0.492 267 R N -0.987 119.404 120.500 -0.180 0.000 2.628 267 R HA 0.699 5.001 4.340 -0.063 0.000 0.288 267 R C -1.644 174.558 176.300 -0.163 0.000 0.980 267 R CA -0.619 55.335 56.100 -0.243 0.000 0.891 267 R CB 1.732 31.768 30.300 -0.439 0.000 1.188 267 R HN 0.538 nan 8.270 nan 0.000 0.450 268 L N 4.931 126.074 121.223 -0.133 0.000 2.272 268 L HA 0.584 4.887 4.340 -0.063 0.000 0.289 268 L C -1.640 175.199 176.870 -0.052 0.000 1.032 268 L CA -0.276 54.522 54.840 -0.070 0.000 0.810 268 L CB 1.100 43.130 42.059 -0.048 0.000 1.205 268 L HN 0.581 nan 8.230 nan 0.000 0.422 269 L N 5.743 126.975 121.223 0.016 0.000 2.346 269 L HA 0.786 5.088 4.340 -0.063 0.000 0.274 269 L C -0.557 176.403 176.870 0.150 0.000 1.007 269 L CA -0.619 54.277 54.840 0.093 0.000 0.818 269 L CB 1.945 44.113 42.059 0.181 0.000 1.284 269 L HN 0.398 nan 8.230 nan 0.000 0.424 270 V N 1.437 121.383 119.914 0.052 0.000 2.925 270 V HA 0.970 5.052 4.120 -0.063 0.000 0.311 270 V C -1.287 174.611 176.094 -0.327 0.000 1.104 270 V CA -0.229 62.000 62.300 -0.118 0.000 0.954 270 V CB 2.037 33.813 31.823 -0.079 0.000 1.022 270 V HN 0.913 nan 8.190 nan 0.000 0.427 271 A N 4.477 126.899 122.820 -0.664 0.000 2.455 271 A HA 1.052 5.335 4.320 -0.063 0.000 0.300 271 A C -0.640 176.714 177.584 -0.385 0.000 1.040 271 A CA 0.034 51.736 52.037 -0.559 0.000 0.697 271 A CB 1.859 20.348 19.000 -0.852 0.000 1.265 271 A HN 2.186 nan 8.150 nan 0.000 0.407 272 A N 1.708 124.402 122.820 -0.210 0.000 2.594 272 A HA 0.859 5.141 4.320 -0.063 0.000 0.291 272 A C -0.794 176.740 177.584 -0.084 0.000 1.105 272 A CA -0.772 51.185 52.037 -0.133 0.000 0.694 272 A CB 1.275 20.215 19.000 -0.100 0.000 1.291 272 A HN 0.818 nan 8.150 nan 0.000 0.410 273 R N -0.054 120.413 120.500 -0.056 0.000 2.393 273 R HA 0.648 4.950 4.340 -0.063 0.000 0.310 273 R C -1.655 174.633 176.300 -0.019 0.000 0.968 273 R CA -0.479 55.603 56.100 -0.030 0.000 0.867 273 R CB 1.444 31.731 30.300 -0.021 0.000 1.124 273 R HN 0.470 nan 8.270 nan 0.000 0.450 274 L N 2.691 123.910 121.223 -0.007 0.000 2.342 274 L HA 0.355 4.657 4.340 -0.063 0.000 0.276 274 L C 1.037 177.912 176.870 0.008 0.000 0.997 274 L CA 0.178 55.017 54.840 -0.002 0.000 0.838 274 L CB 1.788 43.846 42.059 -0.001 0.000 1.224 274 L HN 0.959 nan 8.230 nan 0.000 0.416 275 G N 2.575 111.377 108.800 0.003 0.000 2.692 275 G HA2 -0.451 3.471 3.960 -0.063 0.000 0.339 275 G HA3 -0.451 3.471 3.960 -0.063 0.000 0.339 275 G C 0.860 175.764 174.900 0.007 0.000 1.226 275 G CA 1.029 46.131 45.100 0.004 0.000 0.979 275 G HN 0.699 nan 8.290 nan 0.000 0.549 276 T N -2.214 112.348 114.554 0.013 0.000 3.105 276 T HA 0.489 4.802 4.350 -0.063 0.000 0.253 276 T C 0.675 175.402 174.700 0.044 0.000 1.047 276 T CA 1.234 63.345 62.100 0.018 0.000 0.944 276 T CB 0.310 69.181 68.868 0.006 0.000 1.016 276 T HN 0.655 nan 8.240 nan 0.000 0.544 277 T N 2.802 117.389 114.554 0.054 0.000 2.771 277 T HA 0.457 4.769 4.350 -0.063 0.000 0.281 277 T C -0.191 174.531 174.700 0.036 0.000 0.982 277 T CA -0.663 61.489 62.100 0.086 0.000 0.978 277 T CB 1.415 70.360 68.868 0.128 0.000 0.930 277 T HN 0.214 nan 8.240 nan 0.000 0.447 278 R N 2.796 123.312 120.500 0.027 0.000 2.297 278 R HA 0.557 4.859 4.340 -0.063 0.000 0.308 278 R C -0.613 175.675 176.300 -0.021 0.000 1.029 278 R CA -0.508 55.585 56.100 -0.011 0.000 0.929 278 R CB 0.780 31.066 30.300 -0.023 0.000 1.046 278 R HN 0.496 nan 8.270 nan 0.000 0.461 279 L N 4.885 126.083 121.223 -0.042 0.000 2.346 279 L HA 0.584 4.886 4.340 -0.063 0.000 0.274 279 L C -0.488 176.346 176.870 -0.061 0.000 1.007 279 L CA -0.872 53.941 54.840 -0.044 0.000 0.818 279 L CB 1.533 43.565 42.059 -0.044 0.000 1.284 279 L HN 0.375 nan 8.230 nan 0.000 0.424 280 L N 1.328 122.531 121.223 -0.032 0.000 2.341 280 L HA 0.740 5.042 4.340 -0.063 0.000 0.267 280 L C -1.163 175.706 176.870 -0.003 0.000 1.009 280 L CA -0.643 54.185 54.840 -0.020 0.000 0.819 280 L CB 2.149 44.233 42.059 0.041 0.000 1.323 280 L HN 0.511 nan 8.230 nan 0.000 0.425 281 D N 0.336 120.738 120.400 0.003 0.000 2.653 281 D HA 0.424 5.026 4.640 -0.063 0.000 0.258 281 D C -1.814 174.498 176.300 0.020 0.000 1.252 281 D CA -0.364 53.644 54.000 0.013 0.000 0.777 281 D CB 2.467 43.261 40.800 -0.009 0.000 1.339 281 D HN 0.755 nan 8.370 nan 0.000 0.422 282 N N 0.254 118.960 118.700 0.009 0.000 2.708 282 N HA 0.672 5.374 4.740 -0.063 0.000 0.257 282 N C -1.662 173.809 175.510 -0.064 0.000 1.373 282 N CA -0.820 52.207 53.050 -0.038 0.000 0.843 282 N CB 1.974 40.410 38.487 -0.085 0.000 1.503 282 N HN 0.389 nan 8.380 nan 0.000 0.504 283 I N -0.076 120.433 120.570 -0.102 0.000 2.802 283 I HA 0.716 4.848 4.170 -0.063 0.000 0.298 283 I C -0.660 175.371 176.117 -0.144 0.000 1.176 283 I CA -1.122 60.122 61.300 -0.094 0.000 1.025 283 I CB 2.016 39.984 38.000 -0.052 0.000 1.243 283 I HN 0.951 nan 8.210 nan 0.000 0.424 284 A N 7.132 129.878 122.820 -0.123 0.000 2.540 284 A HA 0.401 4.683 4.320 -0.063 0.000 0.239 284 A C -0.560 176.959 177.584 -0.108 0.000 1.061 284 A CA 0.517 52.482 52.037 -0.121 0.000 0.758 284 A CB 0.009 18.963 19.000 -0.077 0.000 0.991 284 A HN 0.694 nan 8.150 nan 0.000 0.502 285 I N 0.843 121.342 120.570 -0.120 0.000 2.827 285 I HA 0.479 4.611 4.170 -0.063 0.000 0.298 285 I C -0.956 175.093 176.117 -0.113 0.000 1.235 285 I CA -0.435 60.801 61.300 -0.107 0.000 1.021 285 I CB 2.055 39.997 38.000 -0.096 0.000 1.259 285 I HN 0.785 nan 8.210 nan 0.000 0.427 286 E N 6.846 126.997 120.200 -0.082 0.000 2.248 286 E HA 0.521 4.833 4.350 -0.063 0.000 0.267 286 E C -1.333 175.262 176.600 -0.007 0.000 0.877 286 E CA -0.798 55.569 56.400 -0.055 0.000 0.759 286 E CB 2.635 32.358 29.700 0.039 0.000 1.182 286 E HN 0.324 nan 8.360 nan 0.000 0.418 287 I N 2.024 122.603 120.570 0.014 0.000 2.441 287 I HA 0.394 4.526 4.170 -0.063 0.000 0.295 287 I C 1.160 177.325 176.117 0.081 0.000 0.994 287 I CA -0.039 61.278 61.300 0.029 0.000 1.144 287 I CB 0.660 38.661 38.000 0.002 0.000 1.314 287 I HN 0.874 nan 8.210 nan 0.000 0.445 288 G N 5.033 113.868 108.800 0.057 0.000 2.591 288 G HA2 -0.369 3.553 3.960 -0.063 0.000 0.298 288 G HA3 -0.369 3.553 3.960 -0.063 0.000 0.298 288 G C 0.864 175.802 174.900 0.063 0.000 1.195 288 G CA 0.755 45.888 45.100 0.056 0.000 0.989 288 G HN 0.742 nan 8.290 nan 0.000 0.551 289 T N -1.639 112.950 114.554 0.059 0.000 3.098 289 T HA 0.184 4.497 4.350 -0.063 0.000 0.266 289 T C 1.892 176.587 174.700 -0.008 0.000 1.145 289 T CA 1.888 63.998 62.100 0.017 0.000 1.092 289 T CB -0.080 68.785 68.868 -0.004 0.000 0.908 289 T HN 0.487 nan 8.240 nan 0.000 0.526 290 F N 0.901 120.842 119.950 -0.014 0.000 2.754 290 F HA 0.547 5.036 4.527 -0.063 0.000 0.297 290 F C 2.306 178.093 175.800 -0.021 0.000 1.122 290 F CA -0.092 57.898 58.000 -0.016 0.000 1.400 290 F CB 0.221 39.210 39.000 -0.018 0.000 1.117 290 F HN 0.243 nan 8.300 nan 0.000 0.587 291 A N -0.061 122.850 122.820 0.152 0.000 2.308 291 A HA 0.336 4.618 4.320 -0.063 0.000 0.217 291 A C 1.391 178.998 177.584 0.038 0.000 1.216 291 A CA 0.384 52.472 52.037 0.086 0.000 0.864 291 A CB -0.963 18.064 19.000 0.045 0.000 0.902 291 A HN 0.196 nan 8.150 nan 0.000 0.499 292 G N 0.758 109.568 108.800 0.017 0.000 2.340 292 G HA2 0.410 4.332 3.960 -0.063 0.000 0.245 292 G HA3 0.410 4.332 3.960 -0.063 0.000 0.245 292 G C 0.225 175.123 174.900 -0.003 0.000 1.294 292 G CA 0.891 45.990 45.100 -0.002 0.000 0.896 292 G HN 0.648 nan 8.290 nan 0.000 0.522 293 T N -2.029 112.528 114.554 0.004 0.000 2.883 293 T HA 0.643 4.955 4.350 -0.063 0.000 0.296 293 T C -0.188 174.516 174.700 0.006 0.000 1.117 293 T CA 0.003 62.108 62.100 0.008 0.000 1.006 293 T CB 1.469 70.348 68.868 0.018 0.000 1.191 293 T HN 0.712 nan 8.240 nan 0.000 0.508 294 D N 0.103 120.506 120.400 0.006 0.000 2.346 294 D HA 0.608 5.210 4.640 -0.063 0.000 0.260 294 D C 0.982 177.289 176.300 0.012 0.000 1.252 294 D CA 0.940 54.944 54.000 0.006 0.000 0.895 294 D CB -0.637 nan 40.800 nan 0.000 1.097 294 D HN 1.418 nan 8.370 nan 0.000 0.489 295 R N 0.879 121.386 120.500 0.012 0.000 4.170 295 R HA 0.141 4.443 4.340 -0.063 0.000 0.135 295 R C -2.547 173.766 176.300 0.021 0.000 0.241 295 R CA 0.253 56.363 56.100 0.017 0.000 0.630 295 R CB -2.556 nan 30.300 nan 0.000 1.059 295 R HN 1.118 nan 8.270 nan 0.000 0.529 296 P HA 0.611 nan 4.420 nan 0.000 0.299 296 P C -0.812 176.521 177.300 0.055 0.000 1.323 296 P CA 0.352 63.476 63.100 0.039 0.000 0.896 296 P CB 1.252 32.977 31.700 0.043 0.000 1.081 297 D N 0.389 120.820 120.400 0.052 0.000 2.382 297 D HA 0.505 5.107 4.640 -0.063 0.000 0.245 297 D C 0.516 176.872 176.300 0.092 0.000 1.120 297 D CA 0.184 54.213 54.000 0.049 0.000 0.890 297 D CB 0.838 nan 40.800 nan 0.000 1.201 297 D HN 0.630 nan 8.370 nan 0.000 0.433 298 G N 0.000 108.801 108.800 0.001 0.000 5.446 298 G HA2 0.000 3.922 3.960 -0.063 0.000 0.244 298 G HA3 0.000 3.922 3.960 -0.063 0.000 0.244 298 G CA 0.000 45.069 45.100 -0.053 0.000 0.502 298 G HN 0.000 nan 8.290 nan 0.000 0.925