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 1avb_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNDASFNVET FNKTNLILQG DATVSSEGHL LLTNVKGNEE DSMGRAFYSA DATA SEQUENCE PIQINDRTID NLASFSTNFT FRINAKNIEN SAYGLAFALV PVGSRPKLKG DATA SEQUENCE RYLGLFNTTN YDRDAHTVAV VFDTVSNRIE IDVNSIRPIA TEScNFGHNN DATA SEQUENCE GEKAEVRITY DSPKNDLRVS LLYPSSEEKc HVSATVPLEK EVEDWVSVGF DATA SEQUENCE SATSGSKKET TETHNVLSWS FSSNFI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.424 174.600 -0.293 0.000 1.055 1 S CA 0.000 57.845 58.200 -0.592 0.000 1.107 1 S CB 0.000 62.486 63.200 -1.191 0.000 0.593 2 N N 0.715 119.256 118.700 -0.265 0.000 2.371 2 N HA 0.436 5.176 4.740 -0.000 0.000 0.291 2 N C -2.057 173.568 175.510 0.192 0.000 1.053 2 N CA -0.474 52.599 53.050 0.038 0.000 0.870 2 N CB 2.014 40.593 38.487 0.154 0.000 1.503 2 N HN 0.615 nan 8.380 nan 0.000 0.485 3 D N 0.962 121.481 120.400 0.199 0.000 2.272 3 D HA 0.743 5.383 4.640 -0.000 0.000 0.247 3 D C -0.491 175.929 176.300 0.200 0.000 0.990 3 D CA -0.328 53.806 54.000 0.225 0.000 0.931 3 D CB 2.294 43.196 40.800 0.170 0.000 1.195 3 D HN 0.560 nan 8.370 nan 0.000 0.477 4 A N 0.431 123.374 122.820 0.204 0.000 2.589 4 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 4 A C -0.940 176.757 177.584 0.189 0.000 1.062 4 A CA -0.614 51.558 52.037 0.226 0.000 0.686 4 A CB 1.539 20.725 19.000 0.311 0.000 1.282 4 A HN 0.557 nan 8.150 nan 0.000 0.404 5 S N 0.019 115.804 115.700 0.141 0.000 2.607 5 S HA 0.961 5.431 4.470 -0.000 0.000 0.273 5 S C -0.885 173.731 174.600 0.026 0.000 1.148 5 S CA -0.516 57.675 58.200 -0.013 0.000 0.833 5 S CB 1.454 64.615 63.200 -0.066 0.000 1.130 5 S HN 1.992 nan 8.310 nan 0.000 0.470 6 F N -0.865 118.968 119.950 -0.195 0.000 2.665 6 F HA 0.650 5.177 4.527 0.000 0.000 0.308 6 F C -1.222 174.419 175.800 -0.265 0.000 1.112 6 F CA -0.916 56.911 58.000 -0.287 0.000 0.972 6 F CB 1.398 40.023 39.000 -0.626 0.000 1.295 6 F HN 0.799 nan 8.300 nan 0.000 0.440 7 N N 2.178 120.896 118.700 0.031 0.000 2.504 7 N HA 0.466 5.206 4.740 -0.000 0.000 0.280 7 N C -2.040 173.477 175.510 0.012 0.000 1.052 7 N CA -0.470 52.566 53.050 -0.023 0.000 0.887 7 N CB 2.189 40.660 38.487 -0.026 0.000 1.323 7 N HN 0.604 nan 8.380 nan 0.000 0.509 8 V N 3.889 123.796 119.914 -0.011 0.000 2.284 8 V HA 0.118 4.238 4.120 -0.000 0.000 0.260 8 V C 1.191 177.213 176.094 -0.119 0.000 1.084 8 V CA -0.151 62.076 62.300 -0.121 0.000 0.894 8 V CB 0.754 32.380 31.823 -0.328 0.000 1.119 8 V HN 0.773 nan 8.190 nan 0.000 0.484 9 E N 2.452 122.623 120.200 -0.049 0.000 2.158 9 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 9 E C 0.800 177.411 176.600 0.019 0.000 0.982 9 E CA 1.037 57.438 56.400 0.002 0.000 0.823 9 E CB 0.366 30.080 29.700 0.023 0.000 0.766 9 E HN 0.845 nan 8.360 nan 0.000 0.468 10 T N -2.172 112.377 114.554 -0.007 0.000 3.032 10 T HA 0.417 4.767 4.350 -0.000 0.000 0.312 10 T C -0.482 174.245 174.700 0.046 0.000 1.078 10 T CA -0.854 61.298 62.100 0.087 0.000 1.028 10 T CB 0.524 69.461 68.868 0.116 0.000 1.091 10 T HN -0.147 nan 8.240 nan 0.000 0.457 11 F N 2.632 122.691 119.950 0.182 0.000 2.506 11 F HA 0.462 4.989 4.527 0.000 0.000 0.351 11 F C 1.261 177.131 175.800 0.118 0.000 1.136 11 F CA 0.089 58.190 58.000 0.167 0.000 1.298 11 F CB 0.660 39.762 39.000 0.170 0.000 1.145 11 F HN 0.647 nan 8.300 nan 0.000 0.593 12 N N 1.822 120.702 118.700 0.300 0.000 2.369 12 N HA 0.088 4.828 4.740 -0.000 0.000 0.287 12 N C 0.163 175.778 175.510 0.175 0.000 1.067 12 N CA -0.545 52.614 53.050 0.183 0.000 0.888 12 N CB 1.827 40.384 38.487 0.117 0.000 1.616 12 N HN 0.735 nan 8.380 nan 0.000 0.482 13 K N 0.943 121.418 120.400 0.124 0.000 2.362 13 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 13 K C 0.858 177.497 176.600 0.065 0.000 1.046 13 K CA 1.226 57.570 56.287 0.095 0.000 0.952 13 K CB -0.107 32.429 32.500 0.060 0.000 0.753 13 K HN 0.352 nan 8.250 nan 0.000 0.466 14 T N 2.379 116.966 114.554 0.055 0.000 2.699 14 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 14 T C 1.221 175.921 174.700 -0.000 0.000 1.036 14 T CA 1.903 64.018 62.100 0.025 0.000 1.147 14 T CB -0.496 68.386 68.868 0.023 0.000 0.862 14 T HN 0.754 nan 8.240 nan 0.000 0.446 15 N N 0.523 119.230 118.700 0.012 0.000 2.321 15 N HA 0.316 5.056 4.740 -0.000 0.000 0.242 15 N C -0.349 175.121 175.510 -0.067 0.000 1.141 15 N CA -0.256 52.754 53.050 -0.068 0.000 0.864 15 N CB 0.107 38.559 38.487 -0.059 0.000 1.100 15 N HN 0.289 nan 8.380 nan 0.000 0.510 16 L N 0.426 121.662 121.223 0.023 0.000 2.333 16 L HA 0.578 4.918 4.340 -0.000 0.000 0.263 16 L C -0.574 176.326 176.870 0.050 0.000 1.014 16 L CA -1.221 53.667 54.840 0.080 0.000 0.820 16 L CB 2.487 44.649 42.059 0.172 0.000 1.352 16 L HN 0.054 nan 8.230 nan 0.000 0.421 17 I N 2.800 123.423 120.570 0.088 0.000 2.328 17 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 17 I C -0.628 175.540 176.117 0.086 0.000 1.012 17 I CA -0.229 61.126 61.300 0.092 0.000 1.195 17 I CB 1.123 39.216 38.000 0.154 0.000 1.350 17 I HN 0.268 nan 8.210 nan 0.000 0.464 18 L N 7.088 128.335 121.223 0.040 0.000 2.307 18 L HA 0.511 4.851 4.340 -0.000 0.000 0.282 18 L C -0.294 176.582 176.870 0.010 0.000 1.051 18 L CA -0.462 54.380 54.840 0.003 0.000 0.804 18 L CB 1.264 43.320 42.059 -0.006 0.000 1.197 18 L HN 0.573 nan 8.230 nan 0.000 0.431 19 Q N 1.327 121.122 119.800 -0.009 0.000 2.423 19 Q HA 0.618 4.958 4.340 -0.000 0.000 0.278 19 Q C 0.276 176.262 176.000 -0.024 0.000 1.097 19 Q CA -0.287 55.518 55.803 0.004 0.000 0.809 19 Q CB 2.666 31.434 28.738 0.051 0.000 1.391 19 Q HN 0.808 nan 8.270 nan 0.000 0.428 20 G N 1.842 110.631 108.800 -0.017 0.000 2.556 20 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.283 20 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.283 20 G C -0.126 174.759 174.900 -0.025 0.000 1.177 20 G CA 0.352 45.438 45.100 -0.024 0.000 0.978 20 G HN 0.738 nan 8.290 nan 0.000 0.554 21 D N 1.988 122.371 120.400 -0.029 0.000 2.340 21 D HA 0.431 5.071 4.640 -0.000 0.000 0.220 21 D C 1.405 177.683 176.300 -0.036 0.000 1.039 21 D CA 0.880 54.865 54.000 -0.024 0.000 0.866 21 D CB -0.150 40.642 40.800 -0.013 0.000 0.913 21 D HN 0.863 nan 8.370 nan 0.000 0.523 22 A N 1.118 123.905 122.820 -0.055 0.000 2.520 22 A HA 0.426 4.746 4.320 -0.000 0.000 0.245 22 A C 0.852 178.402 177.584 -0.058 0.000 1.072 22 A CA 0.175 52.166 52.037 -0.077 0.000 0.761 22 A CB 0.093 19.025 19.000 -0.114 0.000 1.004 22 A HN 0.186 nan 8.150 nan 0.000 0.499 23 T N -1.421 113.096 114.554 -0.062 0.000 2.816 23 T HA 0.616 4.966 4.350 -0.000 0.000 0.299 23 T C -0.931 173.741 174.700 -0.046 0.000 1.230 23 T CA -0.705 61.373 62.100 -0.038 0.000 1.007 23 T CB 1.122 69.978 68.868 -0.021 0.000 1.289 23 T HN 0.721 nan 8.240 nan 0.000 0.508 24 V N 2.670 122.579 119.914 -0.010 0.000 2.417 24 V HA 0.626 4.746 4.120 -0.000 0.000 0.291 24 V C 0.822 176.931 176.094 0.025 0.000 1.024 24 V CA -0.650 61.660 62.300 0.016 0.000 0.861 24 V CB 1.443 33.314 31.823 0.080 0.000 0.985 24 V HN 1.247 nan 8.190 nan 0.000 0.436 25 S N 3.199 118.914 115.700 0.025 0.000 2.624 25 S HA 0.133 4.603 4.470 -0.000 0.000 0.263 25 S C 1.468 176.069 174.600 0.001 0.000 1.287 25 S CA 0.130 58.333 58.200 0.005 0.000 0.990 25 S CB 1.134 64.327 63.200 -0.012 0.000 0.950 25 S HN 1.018 nan 8.310 nan 0.000 0.561 26 S N -0.034 115.656 115.700 -0.017 0.000 2.447 26 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 26 S C 1.013 175.590 174.600 -0.039 0.000 1.006 26 S CA 0.940 59.130 58.200 -0.015 0.000 0.957 26 S CB -0.687 62.503 63.200 -0.016 0.000 0.773 26 S HN 0.780 nan 8.310 nan 0.000 0.507 27 E N 1.259 121.397 120.200 -0.103 0.000 2.502 27 E HA 0.333 4.683 4.350 -0.000 0.000 0.194 27 E C 1.162 177.654 176.600 -0.179 0.000 1.062 27 E CA 0.466 56.747 56.400 -0.199 0.000 0.867 27 E CB -0.401 29.061 29.700 -0.397 0.000 0.888 27 E HN 0.651 nan 8.360 nan 0.000 0.510 28 G N 1.072 109.859 108.800 -0.021 0.000 2.182 28 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 28 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 28 G C -0.439 174.711 174.900 0.415 0.000 1.042 28 G CA -0.009 45.193 45.100 0.170 0.000 0.775 28 G HN 0.490 nan 8.290 nan 0.000 0.501 29 H N -1.571 117.596 119.070 0.162 0.000 2.529 29 H HA 0.544 5.100 4.556 -0.000 0.000 0.348 29 H C -0.264 174.994 175.328 -0.116 0.000 1.152 29 H CA -1.219 54.893 56.048 0.106 0.000 1.202 29 H CB 2.105 31.896 29.762 0.048 0.000 1.562 29 H HN 0.163 nan 8.280 nan 0.000 0.515 30 L N 4.052 125.053 121.223 -0.370 0.000 2.278 30 L HA 0.197 4.537 4.340 -0.000 0.000 0.287 30 L C -1.063 175.619 176.870 -0.314 0.000 1.072 30 L CA -0.033 54.461 54.840 -0.578 0.000 0.819 30 L CB -0.020 41.285 42.059 -1.258 0.000 1.176 30 L HN 0.458 nan 8.230 nan 0.000 0.435 31 L N 7.065 128.181 121.223 -0.178 0.000 2.272 31 L HA 0.230 4.570 4.340 -0.000 0.000 0.284 31 L C 1.055 177.856 176.870 -0.114 0.000 1.045 31 L CA -0.367 54.410 54.840 -0.105 0.000 0.842 31 L CB 0.913 42.945 42.059 -0.045 0.000 1.224 31 L HN 0.762 nan 8.230 nan 0.000 0.430 32 L N 1.602 122.749 121.223 -0.126 0.000 2.093 32 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 32 L C 1.278 178.113 176.870 -0.060 0.000 1.085 32 L CA 1.133 55.898 54.840 -0.126 0.000 0.755 32 L CB -0.258 41.698 42.059 -0.172 0.000 0.904 32 L HN 0.728 nan 8.230 nan 0.000 0.435 33 T N -3.922 110.642 114.554 0.017 0.000 2.930 33 T HA 0.340 4.690 4.350 -0.000 0.000 0.290 33 T C -0.055 174.665 174.700 0.034 0.000 1.052 33 T CA -1.023 61.107 62.100 0.050 0.000 1.017 33 T CB 1.308 70.272 68.868 0.160 0.000 1.137 33 T HN -0.143 nan 8.240 nan 0.000 0.511 34 N N 1.156 119.873 118.700 0.029 0.000 2.357 34 N HA 0.091 4.831 4.740 -0.000 0.000 0.257 34 N C 1.264 176.782 175.510 0.013 0.000 1.250 34 N CA 0.062 53.122 53.050 0.016 0.000 0.862 34 N CB 1.108 39.605 38.487 0.016 0.000 1.066 34 N HN 0.703 nan 8.380 nan 0.000 0.468 35 V N -0.650 119.266 119.914 0.005 0.000 3.621 35 V HA 0.219 4.339 4.120 -0.000 0.000 0.285 35 V C 0.445 176.539 176.094 -0.000 0.000 1.346 35 V CA 0.415 62.715 62.300 -0.000 0.000 1.104 35 V CB -0.706 31.116 31.823 -0.001 0.000 0.913 35 V HN 0.683 nan 8.190 nan 0.000 0.432 36 K N -0.905 119.496 120.400 0.002 0.000 2.533 36 K HA 0.770 5.090 4.320 -0.000 0.000 0.272 36 K C 0.381 176.983 176.600 0.004 0.000 0.985 36 K CA -0.273 56.015 56.287 0.002 0.000 0.876 36 K CB 1.788 34.288 32.500 0.001 0.000 1.452 36 K HN 0.703 nan 8.250 nan 0.000 0.439 37 G N 1.666 110.468 108.800 0.003 0.000 2.527 37 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.268 37 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.268 37 G C -0.781 174.123 174.900 0.008 0.000 1.175 37 G CA 0.302 45.405 45.100 0.005 0.000 0.962 37 G HN 0.828 nan 8.290 nan 0.000 0.560 38 N N 2.192 120.898 118.700 0.010 0.000 2.402 38 N HA 0.359 5.099 4.740 -0.000 0.000 0.252 38 N C 1.029 176.550 175.510 0.019 0.000 1.118 38 N CA 0.487 53.546 53.050 0.014 0.000 0.945 38 N CB 0.618 39.114 38.487 0.014 0.000 1.147 38 N HN 0.597 nan 8.380 nan 0.000 0.495 39 E N 1.555 121.769 120.200 0.023 0.000 2.474 39 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 39 E C -0.525 176.104 176.600 0.048 0.000 1.039 39 E CA 0.065 56.485 56.400 0.033 0.000 0.881 39 E CB 0.371 30.086 29.700 0.026 0.000 0.970 39 E HN 0.655 nan 8.360 nan 0.000 0.486 40 E N 2.102 122.328 120.200 0.043 0.000 2.351 40 E HA -0.050 4.300 4.350 -0.000 0.000 0.266 40 E C -0.398 176.244 176.600 0.070 0.000 1.031 40 E CA 0.066 56.501 56.400 0.058 0.000 0.911 40 E CB 0.296 30.023 29.700 0.045 0.000 0.986 40 E HN 0.052 nan 8.360 nan 0.000 0.446 41 D N 1.260 121.723 120.400 0.106 0.000 3.012 41 D HA -0.175 4.465 4.640 -0.000 0.000 0.222 41 D C -0.225 176.117 176.300 0.069 0.000 1.167 41 D CA 1.011 55.073 54.000 0.103 0.000 0.854 41 D CB -1.087 39.757 40.800 0.074 0.000 1.107 41 D HN 0.371 nan 8.370 nan 0.000 0.421 42 S N -0.262 115.481 115.700 0.072 0.000 2.562 42 S HA 0.369 4.839 4.470 -0.000 0.000 0.281 42 S C 0.084 174.705 174.600 0.035 0.000 1.333 42 S CA -0.062 58.166 58.200 0.047 0.000 1.052 42 S CB 0.848 64.080 63.200 0.053 0.000 0.884 42 S HN 0.305 nan 8.310 nan 0.000 0.506 43 M N 4.201 123.802 119.600 0.001 0.000 2.371 43 M HA 0.600 5.080 4.480 -0.000 0.000 0.287 43 M C -0.804 175.468 176.300 -0.047 0.000 1.149 43 M CA -0.264 55.017 55.300 -0.031 0.000 0.929 43 M CB 1.368 33.950 32.600 -0.030 0.000 1.683 43 M HN 0.842 nan 8.290 nan 0.000 0.470 44 G N 4.316 113.067 108.800 -0.081 0.000 2.704 44 G HA2 0.826 4.786 3.960 -0.000 0.000 0.293 44 G HA3 0.826 4.786 3.960 -0.000 0.000 0.293 44 G C -1.841 172.974 174.900 -0.142 0.000 1.421 44 G CA -0.752 44.292 45.100 -0.093 0.000 0.870 44 G HN 0.736 nan 8.290 nan 0.000 0.492 45 R N -0.666 119.737 120.500 -0.161 0.000 2.774 45 R HA 0.834 5.174 4.340 -0.000 0.000 0.272 45 R C -1.221 174.845 176.300 -0.389 0.000 1.000 45 R CA -0.998 54.923 56.100 -0.299 0.000 0.906 45 R CB 2.614 32.804 30.300 -0.183 0.000 1.227 45 R HN 0.986 nan 8.270 nan 0.000 0.468 46 A N 1.899 124.285 122.820 -0.725 0.000 2.488 46 A HA 0.736 5.056 4.320 -0.000 0.000 0.295 46 A C -1.642 175.458 177.584 -0.806 0.000 1.045 46 A CA -0.606 51.126 52.037 -0.509 0.000 0.703 46 A CB 0.959 19.821 19.000 -0.230 0.000 1.271 46 A HN 0.501 nan 8.150 nan 0.000 0.400 47 F N 0.342 120.331 119.950 0.065 0.000 2.603 47 F HA 0.545 5.072 4.527 -0.000 0.000 0.317 47 F C -0.204 175.713 175.800 0.194 0.000 1.066 47 F CA -0.818 57.244 58.000 0.104 0.000 0.941 47 F CB 1.331 40.330 39.000 -0.003 0.000 1.291 47 F HN 0.629 nan 8.300 nan 0.000 0.472 48 Y N 1.411 121.875 120.300 0.273 0.000 2.511 48 Y HA 0.123 4.673 4.550 -0.000 0.000 0.332 48 Y C 1.625 177.516 175.900 -0.015 0.000 1.177 48 Y CA -0.169 57.901 58.100 -0.049 0.000 1.422 48 Y CB 1.196 39.372 38.460 -0.473 0.000 1.271 48 Y HN 0.671 nan 8.280 nan 0.000 0.550 49 S N 3.329 118.714 115.700 -0.525 0.000 2.469 49 S HA 0.046 4.516 4.470 -0.000 0.000 0.238 49 S C 0.720 175.104 174.600 -0.359 0.000 0.998 49 S CA 0.309 58.286 58.200 -0.373 0.000 0.957 49 S CB -0.427 62.578 63.200 -0.325 0.000 0.764 49 S HN 0.758 nan 8.310 nan 0.000 0.514 50 A N 2.496 124.999 122.820 -0.528 0.000 2.292 50 A HA 0.731 5.051 4.320 -0.000 0.000 0.319 50 A C -2.704 174.941 177.584 0.101 0.000 1.206 50 A CA -2.055 49.896 52.037 -0.142 0.000 0.835 50 A CB 0.411 19.385 19.000 -0.044 0.000 1.164 50 A HN 0.226 nan 8.150 nan 0.000 0.505 51 P HA 0.243 nan 4.420 nan 0.000 0.269 51 P C -0.679 176.880 177.300 0.432 0.000 1.215 51 P CA -0.003 63.242 63.100 0.242 0.000 0.780 51 P CB 0.483 32.306 31.700 0.204 0.000 0.898 52 I N 1.990 122.770 120.570 0.349 0.000 2.378 52 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 52 I C 0.457 176.588 176.117 0.025 0.000 0.992 52 I CA -0.632 60.810 61.300 0.237 0.000 1.154 52 I CB 1.179 39.252 38.000 0.122 0.000 1.315 52 I HN 0.401 nan 8.210 nan 0.000 0.448 53 Q N 4.922 124.490 119.800 -0.387 0.000 2.293 53 Q HA 0.246 4.586 4.340 -0.000 0.000 0.263 53 Q C 0.009 175.861 176.000 -0.248 0.000 1.002 53 Q CA -0.129 55.098 55.803 -0.960 0.000 0.910 53 Q CB 1.239 29.170 28.738 -1.345 0.000 1.185 53 Q HN 0.524 nan 8.270 nan 0.000 0.401 54 I N 2.586 123.025 120.570 -0.219 0.000 3.445 54 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 54 I C 0.390 176.503 176.117 -0.007 0.000 1.198 54 I CA 0.708 61.956 61.300 -0.086 0.000 1.417 54 I CB -0.195 37.780 38.000 -0.041 0.000 1.205 54 I HN 0.662 nan 8.210 nan 0.000 0.448 55 N N 1.770 120.483 118.700 0.022 0.000 2.448 55 N HA 0.065 4.805 4.740 -0.000 0.000 0.279 55 N C -1.243 174.334 175.510 0.111 0.000 1.025 55 N CA -0.219 52.899 53.050 0.113 0.000 0.898 55 N CB 1.662 40.186 38.487 0.061 0.000 1.303 55 N HN -0.037 nan 8.380 nan 0.000 0.495 56 D N 3.963 124.487 120.400 0.207 0.000 2.443 56 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 56 D C 1.078 177.411 176.300 0.055 0.000 1.097 56 D CA -0.333 53.682 54.000 0.025 0.000 0.865 56 D CB 0.846 41.511 40.800 -0.226 0.000 1.034 56 D HN 0.544 nan 8.370 nan 0.000 0.511 57 R N 1.306 121.838 120.500 0.054 0.000 2.091 57 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 57 R C 2.035 178.358 176.300 0.037 0.000 1.136 57 R CA 1.721 57.852 56.100 0.052 0.000 0.959 57 R CB -1.090 29.243 30.300 0.055 0.000 0.856 57 R HN 0.576 nan 8.270 nan 0.000 0.437 58 T N -1.191 113.376 114.554 0.022 0.000 2.849 58 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 58 T C 1.827 176.532 174.700 0.008 0.000 1.066 58 T CA 1.104 63.211 62.100 0.012 0.000 1.130 58 T CB -0.125 68.744 68.868 0.001 0.000 0.864 58 T HN 0.217 nan 8.240 nan 0.000 0.481 59 I N 0.649 121.224 120.570 0.008 0.000 4.082 59 I HA 0.198 4.368 4.170 -0.000 0.000 0.337 59 I C 0.527 176.671 176.117 0.045 0.000 1.352 59 I CA 0.085 61.396 61.300 0.019 0.000 1.097 59 I CB -0.026 37.976 38.000 0.002 0.000 1.048 59 I HN 0.167 nan 8.210 nan 0.000 0.393 60 D N 2.753 123.186 120.400 0.054 0.000 2.751 60 D HA -0.276 4.364 4.640 -0.000 0.000 0.233 60 D C -0.041 176.310 176.300 0.085 0.000 1.149 60 D CA 0.717 54.755 54.000 0.063 0.000 0.682 60 D CB -1.144 39.684 40.800 0.046 0.000 1.068 60 D HN 0.594 nan 8.370 nan 0.000 0.429 61 N N -0.509 118.268 118.700 0.128 0.000 2.269 61 N HA 0.591 5.331 4.740 -0.000 0.000 0.304 61 N C -1.401 174.270 175.510 0.269 0.000 1.072 61 N CA -0.874 52.288 53.050 0.188 0.000 0.802 61 N CB 0.991 39.617 38.487 0.232 0.000 1.348 61 N HN 0.064 nan 8.380 nan 0.000 0.484 62 L N 2.199 123.514 121.223 0.153 0.000 2.342 62 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 62 L C -0.628 176.081 176.870 -0.269 0.000 1.008 62 L CA -0.455 54.400 54.840 0.024 0.000 0.818 62 L CB 1.700 43.796 42.059 0.062 0.000 1.296 62 L HN 0.657 nan 8.230 nan 0.000 0.427 63 A N 2.307 124.735 122.820 -0.654 0.000 2.302 63 A HA 0.782 5.102 4.320 -0.000 0.000 0.285 63 A C -0.290 177.187 177.584 -0.178 0.000 1.105 63 A CA -0.324 51.234 52.037 -0.799 0.000 0.816 63 A CB 0.536 18.803 19.000 -1.223 0.000 1.067 63 A HN 0.698 nan 8.150 nan 0.000 0.489 64 S N -0.387 115.232 115.700 -0.134 0.000 2.621 64 S HA 0.845 5.315 4.470 -0.000 0.000 0.302 64 S C -0.802 173.822 174.600 0.039 0.000 1.093 64 S CA -0.287 57.888 58.200 -0.042 0.000 1.017 64 S CB 0.988 64.094 63.200 -0.156 0.000 1.077 64 S HN 0.870 nan 8.310 nan 0.000 0.517 65 F N -0.818 119.109 119.950 -0.039 0.000 2.662 65 F HA 0.875 5.402 4.527 0.000 0.000 0.312 65 F C -0.604 175.063 175.800 -0.221 0.000 1.113 65 F CA -0.943 56.921 58.000 -0.228 0.000 0.951 65 F CB 1.310 40.130 39.000 -0.298 0.000 1.344 65 F HN 0.472 nan 8.300 nan 0.000 0.462 66 S N 0.489 116.118 115.700 -0.119 0.000 2.548 66 S HA 0.722 5.192 4.470 -0.000 0.000 0.276 66 S C -1.555 172.962 174.600 -0.138 0.000 1.129 66 S CA -0.195 57.939 58.200 -0.110 0.000 0.931 66 S CB 1.845 64.958 63.200 -0.145 0.000 1.068 66 S HN 1.177 nan 8.310 nan 0.000 0.480 67 T N 3.695 118.269 114.554 0.034 0.000 3.032 67 T HA 0.572 4.922 4.350 -0.000 0.000 0.312 67 T C -1.887 172.928 174.700 0.191 0.000 1.078 67 T CA -0.677 61.521 62.100 0.162 0.000 1.028 67 T CB 0.724 69.833 68.868 0.401 0.000 1.091 67 T HN 0.652 nan 8.240 nan 0.000 0.457 68 N N 3.290 122.143 118.700 0.254 0.000 2.269 68 N HA 0.796 5.536 4.740 -0.000 0.000 0.304 68 N C -1.122 174.652 175.510 0.440 0.000 1.072 68 N CA -0.383 52.760 53.050 0.155 0.000 0.802 68 N CB 1.750 40.274 38.487 0.061 0.000 1.348 68 N HN 0.689 nan 8.380 nan 0.000 0.484 69 F N -2.029 118.076 119.950 0.258 0.000 2.719 69 F HA 0.638 5.165 4.527 -0.000 0.000 0.309 69 F C -0.659 175.221 175.800 0.132 0.000 1.138 69 F CA -1.098 57.079 58.000 0.294 0.000 0.943 69 F CB 1.013 40.261 39.000 0.413 0.000 1.304 69 F HN 0.260 nan 8.300 nan 0.000 0.445 70 T N 0.331 115.080 114.554 0.325 0.000 2.863 70 T HA 0.849 5.199 4.350 -0.000 0.000 0.285 70 T C -1.052 173.751 174.700 0.171 0.000 1.009 70 T CA -0.571 61.573 62.100 0.074 0.000 0.989 70 T CB 1.983 70.845 68.868 -0.010 0.000 1.004 70 T HN 1.174 nan 8.240 nan 0.000 0.455 71 F N -0.768 119.150 119.950 -0.053 0.000 2.692 71 F HA 0.869 5.396 4.527 -0.000 0.000 0.320 71 F C -0.880 174.870 175.800 -0.084 0.000 1.123 71 F CA -1.578 56.362 58.000 -0.101 0.000 0.961 71 F CB 1.883 40.806 39.000 -0.128 0.000 1.383 71 F HN 0.848 nan 8.300 nan 0.000 0.483 72 R N 2.200 122.860 120.500 0.266 0.000 2.522 72 R HA 0.662 5.002 4.340 -0.000 0.000 0.283 72 R C -2.264 174.160 176.300 0.205 0.000 1.074 72 R CA -0.571 55.633 56.100 0.174 0.000 0.925 72 R CB 1.862 32.195 30.300 0.054 0.000 1.205 72 R HN 0.912 nan 8.270 nan 0.000 0.436 73 I N 3.102 123.800 120.570 0.214 0.000 2.404 73 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 73 I C -0.639 175.485 176.117 0.011 0.000 0.992 73 I CA -0.937 60.395 61.300 0.054 0.000 1.149 73 I CB 2.020 40.067 38.000 0.077 0.000 1.315 73 I HN 0.509 nan 8.210 nan 0.000 0.446 74 N N 5.175 123.833 118.700 -0.070 0.000 2.573 74 N HA 0.584 5.324 4.740 -0.000 0.000 0.262 74 N C -0.992 174.472 175.510 -0.076 0.000 1.029 74 N CA -0.265 52.756 53.050 -0.048 0.000 0.882 74 N CB 1.485 39.952 38.487 -0.033 0.000 1.204 74 N HN 0.701 nan 8.380 nan 0.000 0.519 75 A N 2.770 125.557 122.820 -0.054 0.000 2.282 75 A HA 0.370 4.690 4.320 -0.000 0.000 0.319 75 A C 1.208 178.771 177.584 -0.036 0.000 1.121 75 A CA -0.575 51.430 52.037 -0.053 0.000 0.836 75 A CB 0.879 19.858 19.000 -0.036 0.000 1.146 75 A HN 0.743 nan 8.150 nan 0.000 0.494 76 K N 0.346 120.726 120.400 -0.034 0.000 1.991 76 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 76 K C 0.181 176.769 176.600 -0.020 0.000 1.045 76 K CA 1.090 57.362 56.287 -0.024 0.000 0.937 76 K CB 0.004 32.491 32.500 -0.022 0.000 0.720 76 K HN 0.725 nan 8.250 nan 0.000 0.438 77 N N 1.173 119.861 118.700 -0.019 0.000 2.524 77 N HA 0.061 4.801 4.740 -0.000 0.000 0.261 77 N C 0.713 176.217 175.510 -0.009 0.000 0.998 77 N CA -0.166 52.876 53.050 -0.014 0.000 0.915 77 N CB 1.284 39.763 38.487 -0.013 0.000 1.187 77 N HN 0.278 nan 8.380 nan 0.000 0.507 78 I N 0.248 120.816 120.570 -0.004 0.000 2.953 78 I HA -0.064 4.106 4.170 -0.000 0.000 0.271 78 I C 0.255 176.385 176.117 0.022 0.000 1.286 78 I CA 1.305 62.611 61.300 0.010 0.000 1.449 78 I CB 0.176 38.179 38.000 0.005 0.000 1.086 78 I HN 0.320 nan 8.210 nan 0.000 0.483 79 E N 0.630 120.837 120.200 0.013 0.000 2.526 79 E HA 0.146 4.496 4.350 -0.000 0.000 0.208 79 E C 0.569 177.174 176.600 0.009 0.000 0.997 79 E CA -0.021 56.389 56.400 0.017 0.000 0.961 79 E CB 0.370 30.078 29.700 0.014 0.000 1.030 79 E HN 0.606 nan 8.360 nan 0.000 0.483 80 N N 0.146 118.844 118.700 -0.003 0.000 2.217 80 N HA 0.023 4.763 4.740 -0.000 0.000 0.239 80 N C -0.450 175.031 175.510 -0.049 0.000 1.330 80 N CA -0.047 52.991 53.050 -0.021 0.000 0.838 80 N CB 0.642 39.117 38.487 -0.020 0.000 1.287 80 N HN 0.022 nan 8.380 nan 0.000 0.498 81 S N 0.211 115.887 115.700 -0.040 0.000 2.614 81 S HA 0.815 5.285 4.470 -0.000 0.000 0.265 81 S C 0.096 174.620 174.600 -0.126 0.000 1.303 81 S CA -0.314 57.844 58.200 -0.070 0.000 1.000 81 S CB 2.065 65.244 63.200 -0.036 0.000 0.935 81 S HN 0.233 nan 8.310 nan 0.000 0.551 82 A N 0.337 123.039 122.820 -0.197 0.000 2.601 82 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 82 A C -0.981 176.517 177.584 -0.142 0.000 1.075 82 A CA -0.756 51.058 52.037 -0.372 0.000 0.671 82 A CB 0.125 18.459 19.000 -1.110 0.000 1.277 82 A HN 0.820 nan 8.150 nan 0.000 0.417 83 Y N 0.447 120.825 120.300 0.130 0.000 2.581 83 Y HA 0.518 5.068 4.550 -0.000 0.000 0.271 83 Y C 1.516 177.452 175.900 0.059 0.000 1.100 83 Y CA 0.784 58.925 58.100 0.068 0.000 1.281 83 Y CB 1.059 39.534 38.460 0.026 0.000 1.237 83 Y HN 1.471 nan 8.280 nan 0.000 0.514 84 G N -0.033 108.896 108.800 0.215 0.000 2.369 84 G HA2 0.234 4.194 3.960 -0.000 0.000 0.293 84 G HA3 0.234 4.194 3.960 -0.000 0.000 0.293 84 G C -2.368 172.459 174.900 -0.122 0.000 1.301 84 G CA -0.799 44.353 45.100 0.087 0.000 0.913 84 G HN 0.084 nan 8.290 nan 0.000 0.540 85 L N -0.212 120.965 121.223 -0.076 0.000 2.370 85 L HA 0.954 5.294 4.340 -0.000 0.000 0.266 85 L C -0.060 176.840 176.870 0.050 0.000 1.002 85 L CA -0.528 54.228 54.840 -0.139 0.000 0.818 85 L CB 1.917 43.820 42.059 -0.260 0.000 1.325 85 L HN 1.810 nan 8.230 nan 0.000 0.418 86 A N 2.910 125.766 122.820 0.060 0.000 2.549 86 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 86 A C -1.808 175.888 177.584 0.187 0.000 1.061 86 A CA -0.436 51.693 52.037 0.153 0.000 0.690 86 A CB 1.346 20.373 19.000 0.045 0.000 1.287 86 A HN 0.623 nan 8.150 nan 0.000 0.402 87 F N 1.911 121.935 119.950 0.125 0.000 2.421 87 F HA 0.773 5.300 4.527 -0.000 0.000 0.337 87 F C 0.107 175.870 175.800 -0.062 0.000 1.105 87 F CA -0.017 57.912 58.000 -0.119 0.000 1.049 87 F CB 1.343 40.405 39.000 0.103 0.000 1.139 87 F HN 0.976 nan 8.300 nan 0.000 0.479 88 A N 6.191 128.385 122.820 -1.043 0.000 2.587 88 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 88 A C -2.085 175.123 177.584 -0.625 0.000 1.087 88 A CA -0.824 50.852 52.037 -0.602 0.000 0.692 88 A CB 1.480 20.316 19.000 -0.274 0.000 1.291 88 A HN 0.745 nan 8.150 nan 0.000 0.407 89 L N 2.236 123.260 121.223 -0.331 0.000 2.298 89 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 89 L C -0.316 176.445 176.870 -0.181 0.000 1.013 89 L CA -0.805 53.892 54.840 -0.238 0.000 0.824 89 L CB 1.072 43.052 42.059 -0.131 0.000 1.221 89 L HN 0.749 nan 8.230 nan 0.000 0.418 90 V N 1.794 121.567 119.914 -0.234 0.000 3.074 90 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 90 V C -2.729 173.228 176.094 -0.229 0.000 1.117 90 V CA -2.719 59.429 62.300 -0.253 0.000 1.014 90 V CB 2.096 33.683 31.823 -0.393 0.000 1.057 90 V HN 0.438 nan 8.190 nan 0.000 0.438 91 P HA 0.199 nan 4.420 nan 0.000 0.268 91 P C -0.299 176.892 177.300 -0.182 0.000 1.205 91 P CA 0.046 63.078 63.100 -0.114 0.000 0.771 91 P CB 0.563 32.230 31.700 -0.054 0.000 0.858 92 V N 3.365 123.204 119.914 -0.124 0.000 2.599 92 V HA 0.208 4.328 4.120 -0.000 0.000 0.300 92 V C 1.691 177.698 176.094 -0.145 0.000 1.034 92 V CA 1.835 64.051 62.300 -0.140 0.000 1.115 92 V CB -0.408 31.367 31.823 -0.080 0.000 0.934 92 V HN 1.033 nan 8.190 nan 0.000 0.485 93 G N 3.762 112.461 108.800 -0.168 0.000 2.179 93 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 93 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 93 G C 0.385 175.205 174.900 -0.134 0.000 0.977 93 G CA 0.273 45.294 45.100 -0.132 0.000 0.641 93 G HN 1.292 nan 8.290 nan 0.000 0.533 94 S N 0.435 116.026 115.700 -0.183 0.000 2.572 94 S HA 0.678 5.148 4.470 -0.000 0.000 0.279 94 S C 0.586 175.107 174.600 -0.131 0.000 1.341 94 S CA -0.288 57.817 58.200 -0.160 0.000 1.043 94 S CB 1.630 64.715 63.200 -0.193 0.000 0.887 94 S HN 0.539 nan 8.310 nan 0.000 0.516 95 R N 1.098 121.546 120.500 -0.087 0.000 2.758 95 R HA 0.511 4.851 4.340 -0.000 0.000 0.265 95 R C -2.817 173.455 176.300 -0.047 0.000 1.016 95 R CA -2.352 53.718 56.100 -0.051 0.000 1.040 95 R CB -0.006 30.266 30.300 -0.045 0.000 1.152 95 R HN 0.437 nan 8.270 nan 0.000 0.503 96 P HA 0.014 nan 4.420 nan 0.000 0.267 96 P C -0.131 177.135 177.300 -0.057 0.000 1.200 96 P CA 0.165 63.246 63.100 -0.031 0.000 0.772 96 P CB 0.646 32.333 31.700 -0.022 0.000 0.855 97 K N 1.737 122.094 120.400 -0.071 0.000 2.660 97 K HA 0.432 4.752 4.320 -0.000 0.000 0.262 97 K C 0.562 177.112 176.600 -0.084 0.000 0.981 97 K CA -0.650 55.587 56.287 -0.083 0.000 1.532 97 K CB -0.427 32.020 32.500 -0.088 0.000 2.490 97 K HN 0.306 nan 8.250 nan 0.000 0.886 98 L N 2.055 123.210 121.223 -0.113 0.000 2.436 98 L HA 0.163 4.503 4.340 -0.000 0.000 0.265 98 L C 1.011 177.871 176.870 -0.017 0.000 1.168 98 L CA -0.081 54.673 54.840 -0.144 0.000 0.815 98 L CB 0.304 42.087 42.059 -0.460 0.000 1.109 98 L HN 0.326 nan 8.230 nan 0.000 0.462 99 K N 0.695 121.080 120.400 -0.026 0.000 2.761 99 K HA 0.536 4.856 4.320 -0.000 0.000 0.286 99 K C 0.703 177.264 176.600 -0.065 0.000 1.019 99 K CA 0.006 56.275 56.287 -0.030 0.000 1.070 99 K CB 0.104 32.584 32.500 -0.033 0.000 1.387 99 K HN 0.781 nan 8.250 nan 0.000 0.509 100 G N 1.043 109.669 108.800 -0.290 0.000 2.574 100 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.286 100 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.286 100 G C 0.554 174.854 174.900 -0.999 0.000 1.212 100 G CA 0.782 45.333 45.100 -0.916 0.000 0.979 100 G HN 0.759 nan 8.290 nan 0.000 0.557 101 R N -0.071 119.935 120.500 -0.822 0.000 2.328 101 R HA 0.091 4.431 4.340 -0.000 0.000 0.207 101 R C 1.913 177.996 176.300 -0.362 0.000 1.056 101 R CA 2.012 57.840 56.100 -0.454 0.000 1.016 101 R CB -0.329 29.775 30.300 -0.327 0.000 0.872 101 R HN 0.598 nan 8.270 nan 0.000 0.471 102 Y N 0.967 121.198 120.300 -0.114 0.000 2.546 102 Y HA 0.224 4.774 4.550 -0.000 0.000 0.287 102 Y C 1.057 176.994 175.900 0.060 0.000 1.158 102 Y CA 0.098 58.227 58.100 0.048 0.000 1.307 102 Y CB 0.159 38.633 38.460 0.023 0.000 1.036 102 Y HN -0.069 nan 8.280 nan 0.000 0.532 103 L N -0.407 120.845 121.223 0.050 0.000 4.367 103 L HA -0.371 3.969 4.340 -0.000 0.000 0.424 103 L C 1.472 178.318 176.870 -0.039 0.000 1.152 103 L CA 0.842 55.678 54.840 -0.006 0.000 0.974 103 L CB -2.027 40.047 42.059 0.024 0.000 2.012 103 L HN 0.497 nan 8.230 nan 0.000 0.922 104 G N -1.155 107.637 108.800 -0.013 0.000 2.162 104 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 104 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 104 G C 0.552 175.388 174.900 -0.106 0.000 0.976 104 G CA 0.495 45.565 45.100 -0.051 0.000 0.655 104 G HN 0.406 nan 8.290 nan 0.000 0.533 105 L N -1.995 119.117 121.223 -0.185 0.000 2.642 105 L HA 0.517 4.857 4.340 -0.000 0.000 0.233 105 L C 0.599 177.056 176.870 -0.689 0.000 1.077 105 L CA 0.043 54.581 54.840 -0.502 0.000 0.879 105 L CB 0.231 41.812 42.059 -0.796 0.000 1.151 105 L HN 0.127 nan 8.230 nan 0.000 0.495 106 F N -0.056 119.935 119.950 0.068 0.000 2.611 106 F HA 0.343 4.870 4.527 -0.000 0.000 0.324 106 F C 0.609 176.439 175.800 0.049 0.000 1.061 106 F CA -1.018 57.036 58.000 0.090 0.000 0.954 106 F CB 0.971 40.072 39.000 0.167 0.000 1.301 106 F HN -0.116 nan 8.300 nan 0.000 0.482 107 N N -1.254 117.546 118.700 0.166 0.000 2.184 107 N HA 0.128 4.867 4.740 -0.000 0.000 0.234 107 N C -0.845 174.592 175.510 -0.121 0.000 1.282 107 N CA 0.037 53.000 53.050 -0.146 0.000 0.877 107 N CB 0.420 38.820 38.487 -0.145 0.000 1.184 107 N HN 0.627 nan 8.380 nan 0.000 0.510 108 T N -4.476 110.154 114.554 0.125 0.000 2.894 108 T HA 0.404 4.754 4.350 -0.000 0.000 0.309 108 T C 0.382 175.236 174.700 0.258 0.000 1.208 108 T CA -0.453 61.734 62.100 0.144 0.000 1.016 108 T CB 1.511 70.406 68.868 0.046 0.000 1.192 108 T HN -0.102 nan 8.240 nan 0.000 0.491 109 T N 1.607 116.279 114.554 0.198 0.000 2.896 109 T HA 0.050 4.400 4.350 -0.000 0.000 0.263 109 T C 0.949 175.641 174.700 -0.012 0.000 1.050 109 T CA 1.249 63.388 62.100 0.065 0.000 1.140 109 T CB -0.532 68.363 68.868 0.045 0.000 0.877 109 T HN 0.895 nan 8.240 nan 0.000 0.457 110 N N 0.266 118.978 118.700 0.019 0.000 2.413 110 N HA 0.168 4.908 4.740 -0.000 0.000 0.266 110 N C -0.509 175.025 175.510 0.041 0.000 1.238 110 N CA -0.881 52.187 53.050 0.030 0.000 0.972 110 N CB -0.108 38.407 38.487 0.048 0.000 1.210 110 N HN 0.194 nan 8.380 nan 0.000 0.547 111 Y N -0.302 119.970 120.300 -0.047 0.000 2.717 111 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 111 Y C -0.545 175.342 175.900 -0.022 0.000 1.217 111 Y CA 0.596 58.671 58.100 -0.041 0.000 1.506 111 Y CB 0.256 38.700 38.460 -0.028 0.000 1.268 111 Y HN 0.685 nan 8.280 nan 0.000 0.561 112 D N 5.756 125.781 120.400 -0.625 0.000 2.358 112 D HA 0.189 4.829 4.640 -0.000 0.000 0.253 112 D C 0.520 176.414 176.300 -0.677 0.000 1.288 112 D CA -0.652 53.069 54.000 -0.466 0.000 0.950 112 D CB 0.615 41.289 40.800 -0.209 0.000 1.197 112 D HN 0.706 nan 8.370 nan 0.000 0.550 113 R N 1.998 122.085 120.500 -0.689 0.000 2.139 113 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 113 R C 0.194 176.201 176.300 -0.489 0.000 1.145 113 R CA 0.928 56.751 56.100 -0.461 0.000 0.976 113 R CB -0.252 29.998 30.300 -0.083 0.000 0.866 113 R HN 0.259 nan 8.270 nan 0.000 0.449 114 D N 1.237 121.373 120.400 -0.441 0.000 2.378 114 D HA 0.001 4.641 4.640 -0.000 0.000 0.222 114 D C 1.748 177.672 176.300 -0.627 0.000 0.980 114 D CA 1.100 54.762 54.000 -0.565 0.000 0.907 114 D CB 0.091 40.745 40.800 -0.243 0.000 0.899 114 D HN 0.424 nan 8.370 nan 0.000 0.527 115 A N 0.196 122.755 122.820 -0.435 0.000 1.930 115 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 115 A C 0.505 177.995 177.584 -0.157 0.000 1.175 115 A CA 0.975 52.882 52.037 -0.217 0.000 0.627 115 A CB -0.797 18.178 19.000 -0.042 0.000 0.815 115 A HN 0.451 nan 8.150 nan 0.000 0.443 116 H N -0.624 118.427 119.070 -0.032 0.000 2.713 116 H HA -0.121 4.435 4.556 -0.000 0.000 0.311 116 H C -0.663 174.649 175.328 -0.027 0.000 1.175 116 H CA 0.358 56.395 56.048 -0.019 0.000 1.143 116 H CB -2.043 27.703 29.762 -0.026 0.000 1.434 116 H HN 0.391 nan 8.280 nan 0.000 0.418 117 T N 0.539 115.144 114.554 0.085 0.000 2.881 117 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 117 T C -0.149 174.634 174.700 0.139 0.000 1.000 117 T CA -0.707 61.410 62.100 0.028 0.000 0.978 117 T CB 2.503 71.283 68.868 -0.148 0.000 0.997 117 T HN 0.053 nan 8.240 nan 0.000 0.443 118 V N 2.214 122.180 119.914 0.088 0.000 2.604 118 V HA 0.928 5.048 4.120 -0.000 0.000 0.305 118 V C -0.429 175.733 176.094 0.113 0.000 1.043 118 V CA -0.626 61.763 62.300 0.149 0.000 0.888 118 V CB 1.702 33.600 31.823 0.124 0.000 0.995 118 V HN 1.131 nan 8.190 nan 0.000 0.429 119 A N 3.901 126.834 122.820 0.187 0.000 2.549 119 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 119 A C -1.421 176.265 177.584 0.169 0.000 1.061 119 A CA -0.529 51.596 52.037 0.146 0.000 0.690 119 A CB 2.132 21.213 19.000 0.135 0.000 1.287 119 A HN 0.622 nan 8.150 nan 0.000 0.402 120 V N 2.432 122.458 119.914 0.188 0.000 2.328 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.278 120 V C -0.302 175.725 176.094 -0.111 0.000 1.021 120 V CA -0.408 61.942 62.300 0.083 0.000 0.838 120 V CB 1.153 33.110 31.823 0.224 0.000 0.999 120 V HN 0.653 nan 8.190 nan 0.000 0.447 121 V N 5.613 125.403 119.914 -0.207 0.000 2.472 121 V HA 0.480 4.600 4.120 -0.000 0.000 0.290 121 V C -0.495 175.347 176.094 -0.420 0.000 1.037 121 V CA -0.461 61.714 62.300 -0.209 0.000 0.908 121 V CB 1.525 33.332 31.823 -0.026 0.000 0.985 121 V HN 0.684 nan 8.190 nan 0.000 0.454 122 F N 2.477 122.429 119.950 0.004 0.000 2.300 122 F HA 0.335 4.862 4.527 -0.000 0.000 0.364 122 F C 0.491 176.113 175.800 -0.296 0.000 1.090 122 F CA -0.736 57.169 58.000 -0.160 0.000 1.200 122 F CB 0.629 39.400 39.000 -0.382 0.000 1.493 122 F HN 0.422 nan 8.300 nan 0.000 0.518 123 D N 1.943 122.387 120.400 0.073 0.000 2.336 123 D HA 0.030 4.670 4.640 -0.000 0.000 0.249 123 D C 1.291 177.711 176.300 0.199 0.000 1.213 123 D CA 0.189 54.266 54.000 0.128 0.000 0.870 123 D CB 1.242 42.144 40.800 0.170 0.000 1.076 123 D HN 0.577 nan 8.370 nan 0.000 0.483 124 T N 0.056 114.671 114.554 0.101 0.000 3.067 124 T HA -0.027 4.323 4.350 -0.000 0.000 0.261 124 T C 1.907 176.700 174.700 0.155 0.000 1.110 124 T CA 0.227 62.428 62.100 0.168 0.000 1.113 124 T CB 0.068 68.983 68.868 0.079 0.000 0.917 124 T HN 0.180 nan 8.240 nan 0.000 0.499 125 V N 2.687 122.669 119.914 0.112 0.000 2.323 125 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 125 V C 2.940 179.094 176.094 0.100 0.000 1.041 125 V CA 1.961 64.303 62.300 0.071 0.000 1.025 125 V CB -0.626 31.241 31.823 0.073 0.000 0.656 125 V HN 0.753 nan 8.190 nan 0.000 0.451 126 S N -1.977 113.804 115.700 0.135 0.000 2.524 126 S HA 0.106 4.576 4.470 -0.000 0.000 0.215 126 S C 0.701 175.392 174.600 0.152 0.000 0.986 126 S CA -0.064 58.207 58.200 0.119 0.000 0.911 126 S CB -0.182 63.076 63.200 0.098 0.000 0.805 126 S HN 0.554 nan 8.310 nan 0.000 0.501 127 N N 1.902 120.761 118.700 0.265 0.000 2.708 127 N HA -0.120 4.620 4.740 -0.000 0.000 0.255 127 N C -0.806 174.810 175.510 0.176 0.000 1.046 127 N CA 0.715 53.945 53.050 0.300 0.000 0.715 127 N CB -0.807 37.755 38.487 0.124 0.000 0.895 127 N HN 0.666 nan 8.380 nan 0.000 0.545 128 R N -0.192 120.521 120.500 0.356 0.000 2.707 128 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 128 R C -0.134 176.381 176.300 0.358 0.000 1.011 128 R CA -0.781 55.449 56.100 0.216 0.000 0.893 128 R CB 1.608 31.981 30.300 0.120 0.000 1.233 128 R HN 0.049 nan 8.270 nan 0.000 0.464 129 I N 2.057 122.764 120.570 0.229 0.000 2.331 129 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 129 I C -0.240 175.901 176.117 0.040 0.000 0.998 129 I CA -0.175 61.216 61.300 0.153 0.000 1.267 129 I CB 1.417 39.498 38.000 0.136 0.000 1.386 129 I HN 0.448 nan 8.210 nan 0.000 0.476 130 E N 6.679 126.867 120.200 -0.021 0.000 2.266 130 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 130 E C -1.012 175.583 176.600 -0.007 0.000 0.879 130 E CA -0.708 55.691 56.400 -0.002 0.000 0.762 130 E CB 2.999 32.706 29.700 0.013 0.000 1.199 130 E HN 0.451 nan 8.360 nan 0.000 0.422 131 I N 2.754 123.338 120.570 0.024 0.000 2.307 131 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 131 I C -0.809 175.342 176.117 0.057 0.000 1.021 131 I CA -0.629 60.706 61.300 0.058 0.000 1.224 131 I CB 0.811 38.857 38.000 0.077 0.000 1.376 131 I HN 0.334 nan 8.210 nan 0.000 0.470 132 D N 6.459 126.908 120.400 0.083 0.000 2.280 132 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 132 D C -0.464 175.918 176.300 0.136 0.000 1.082 132 D CA -0.131 53.902 54.000 0.054 0.000 0.834 132 D CB 2.554 43.373 40.800 0.032 0.000 1.100 132 D HN 0.050 nan 8.370 nan 0.000 0.486 133 V N 4.182 124.154 119.914 0.096 0.000 2.305 133 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 133 V C 0.254 176.454 176.094 0.177 0.000 1.020 133 V CA -0.852 61.550 62.300 0.170 0.000 0.811 133 V CB 0.490 32.416 31.823 0.171 0.000 1.031 133 V HN 0.563 nan 8.190 nan 0.000 0.439 134 N N 2.415 121.234 118.700 0.199 0.000 2.725 134 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 134 N C 0.058 175.480 175.510 -0.147 0.000 1.103 134 N CA 1.526 54.621 53.050 0.076 0.000 0.707 134 N CB -0.624 37.754 38.487 -0.182 0.000 1.043 134 N HN 1.103 nan 8.380 nan 0.000 0.553 135 S N -1.608 113.809 115.700 -0.472 0.000 2.683 135 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 135 S C 0.571 174.650 174.600 -0.869 0.000 1.059 135 S CA -0.497 57.357 58.200 -0.576 0.000 0.847 135 S CB 0.371 63.480 63.200 -0.151 0.000 1.078 135 S HN 0.213 nan 8.310 nan 0.000 0.456 136 I N -1.054 119.111 120.570 -0.675 0.000 3.684 136 I HA 0.384 4.554 4.170 -0.000 0.000 0.304 136 I C 0.667 176.630 176.117 -0.257 0.000 1.278 136 I CA -0.393 60.609 61.300 -0.496 0.000 1.272 136 I CB -0.227 37.529 38.000 -0.408 0.000 1.029 136 I HN 0.348 nan 8.210 nan 0.000 0.458 137 R N 3.372 123.754 120.500 -0.197 0.000 2.248 137 R HA 0.357 4.697 4.340 -0.000 0.000 0.337 137 R C -2.305 173.945 176.300 -0.083 0.000 1.106 137 R CA -1.705 54.332 56.100 -0.105 0.000 0.959 137 R CB 0.026 30.286 30.300 -0.067 0.000 1.075 137 R HN 0.120 nan 8.270 nan 0.000 0.480 138 P HA -0.036 nan 4.420 nan 0.000 0.266 138 P C 0.860 178.152 177.300 -0.013 0.000 1.195 138 P CA 0.171 63.253 63.100 -0.030 0.000 0.768 138 P CB 0.478 32.169 31.700 -0.014 0.000 0.838 139 I N -0.503 120.069 120.570 0.005 0.000 3.728 139 I HA 0.511 4.681 4.170 -0.000 0.000 0.307 139 I C 0.403 176.529 176.117 0.015 0.000 1.276 139 I CA 0.134 61.440 61.300 0.010 0.000 1.285 139 I CB 0.100 38.114 38.000 0.023 0.000 1.038 139 I HN 0.168 nan 8.210 nan 0.000 0.445 140 A N 0.920 123.751 122.820 0.018 0.000 2.582 140 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 140 A C -0.282 177.313 177.584 0.019 0.000 1.059 140 A CA 0.119 52.168 52.037 0.021 0.000 0.705 140 A CB 0.882 19.902 19.000 0.033 0.000 1.279 140 A HN 0.347 nan 8.150 nan 0.000 0.404 141 T N -1.035 113.527 114.554 0.013 0.000 2.816 141 T HA 0.877 5.227 4.350 -0.000 0.000 0.299 141 T C -1.182 173.515 174.700 -0.004 0.000 1.230 141 T CA -0.546 61.561 62.100 0.012 0.000 1.007 141 T CB 2.084 70.963 68.868 0.017 0.000 1.289 141 T HN 0.758 nan 8.240 nan 0.000 0.508 142 E N 0.708 120.901 120.200 -0.012 0.000 2.381 142 E HA 0.407 4.757 4.350 -0.000 0.000 0.286 142 E C -0.946 175.626 176.600 -0.046 0.000 0.960 142 E CA -0.841 55.526 56.400 -0.055 0.000 0.793 142 E CB 2.332 31.953 29.700 -0.131 0.000 1.225 142 E HN 0.953 nan 8.360 nan 0.000 0.420 143 S N 0.332 115.996 115.700 -0.059 0.000 2.560 143 S HA 0.235 4.705 4.470 -0.000 0.000 0.284 143 S C 0.024 174.549 174.600 -0.125 0.000 1.327 143 S CA -0.497 57.662 58.200 -0.067 0.000 1.055 143 S CB 0.837 64.001 63.200 -0.060 0.000 0.868 143 S HN 0.564 nan 8.310 nan 0.000 0.506 144 c N 3.779 122.249 118.600 -0.216 0.000 2.789 144 c HA 0.408 4.978 4.570 -0.000 0.000 0.367 144 c C -0.454 173.253 174.090 -0.638 0.000 1.062 144 c CA -0.759 55.329 56.329 -0.401 0.000 1.297 144 c CB 0.149 42.382 42.510 -0.461 0.000 1.794 144 c HN 1.002 nan 8.230 nan 0.000 0.474 145 N N 4.189 122.680 118.700 -0.347 0.000 2.549 145 N HA 0.203 4.943 4.740 -0.000 0.000 0.267 145 N C 0.619 176.028 175.510 -0.167 0.000 1.182 145 N CA -0.202 52.721 53.050 -0.212 0.000 1.019 145 N CB -0.085 38.335 38.487 -0.111 0.000 1.380 145 N HN 0.660 nan 8.380 nan 0.000 0.505 146 F N 0.794 120.838 119.950 0.156 0.000 2.206 146 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 146 F C 2.405 178.227 175.800 0.036 0.000 1.090 146 F CA 0.907 59.005 58.000 0.164 0.000 1.323 146 F CB -0.742 38.417 39.000 0.265 0.000 1.028 146 F HN 0.472 nan 8.300 nan 0.000 0.492 147 G N -1.106 107.823 108.800 0.216 0.000 2.442 147 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 147 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 147 G C 1.383 176.308 174.900 0.043 0.000 1.141 147 G CA 1.316 46.483 45.100 0.112 0.000 0.763 147 G HN 0.451 nan 8.290 nan 0.000 0.554 148 H N 0.591 119.622 119.070 -0.066 0.000 2.545 148 H HA 0.098 4.654 4.556 0.000 0.000 0.282 148 H C 1.109 176.329 175.328 -0.180 0.000 1.020 148 H CA 1.078 57.063 56.048 -0.105 0.000 1.243 148 H CB 0.119 29.817 29.762 -0.107 0.000 1.377 148 H HN 0.282 nan 8.280 nan 0.000 0.581 149 N N 0.485 119.042 118.700 -0.238 0.000 2.416 149 N HA -0.032 4.708 4.740 -0.000 0.000 0.267 149 N C -0.753 174.603 175.510 -0.256 0.000 1.294 149 N CA -0.175 52.602 53.050 -0.456 0.000 0.891 149 N CB 0.040 37.780 38.487 -1.245 0.000 1.238 149 N HN 0.396 nan 8.380 nan 0.000 0.508 150 N N 0.711 119.333 118.700 -0.130 0.000 2.359 150 N HA -0.065 4.675 4.740 -0.000 0.000 0.261 150 N C 1.138 176.623 175.510 -0.041 0.000 1.267 150 N CA 1.265 54.287 53.050 -0.046 0.000 0.864 150 N CB 0.407 38.869 38.487 -0.041 0.000 1.063 150 N HN 0.419 nan 8.380 nan 0.000 0.474 151 G N 1.942 110.744 108.800 0.005 0.000 2.168 151 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.263 151 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.263 151 G C -0.090 174.825 174.900 0.025 0.000 0.977 151 G CA 0.186 45.292 45.100 0.011 0.000 0.659 151 G HN 0.651 nan 8.290 nan 0.000 0.533 152 E N 0.090 120.313 120.200 0.038 0.000 2.250 152 E HA 0.375 4.724 4.350 -0.000 0.000 0.269 152 E C 0.251 176.947 176.600 0.160 0.000 1.018 152 E CA -0.761 55.683 56.400 0.074 0.000 0.873 152 E CB 1.275 30.988 29.700 0.022 0.000 1.134 152 E HN 0.334 nan 8.360 nan 0.000 0.403 153 K N 0.922 121.374 120.400 0.085 0.000 2.249 153 K HA 0.402 4.722 4.320 -0.000 0.000 0.280 153 K C -1.060 175.419 176.600 -0.202 0.000 1.033 153 K CA -0.222 56.032 56.287 -0.056 0.000 0.946 153 K CB 0.798 33.259 32.500 -0.065 0.000 1.005 153 K HN 0.477 nan 8.250 nan 0.000 0.469 154 A N 4.466 126.887 122.820 -0.665 0.000 2.330 154 A HA 0.367 4.686 4.320 -0.000 0.000 0.327 154 A C -1.113 176.006 177.584 -0.774 0.000 1.155 154 A CA -0.772 50.585 52.037 -1.133 0.000 0.803 154 A CB 0.792 18.621 19.000 -1.952 0.000 1.208 154 A HN 0.831 nan 8.150 nan 0.000 0.477 155 E N 1.212 121.086 120.200 -0.542 0.000 2.133 155 E HA 0.509 4.859 4.350 -0.000 0.000 0.274 155 E C -1.170 175.213 176.600 -0.363 0.000 0.930 155 E CA -0.613 55.577 56.400 -0.351 0.000 0.770 155 E CB 2.058 31.631 29.700 -0.212 0.000 1.104 155 E HN 0.356 nan 8.360 nan 0.000 0.403 156 V N 3.510 123.164 119.914 -0.432 0.000 2.628 156 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 156 V C -0.165 175.697 176.094 -0.387 0.000 1.045 156 V CA -0.845 61.180 62.300 -0.457 0.000 0.905 156 V CB 1.845 33.186 31.823 -0.803 0.000 0.997 156 V HN 0.613 nan 8.190 nan 0.000 0.436 157 R N 4.132 124.516 120.500 -0.193 0.000 2.476 157 R HA 0.719 5.059 4.340 -0.000 0.000 0.305 157 R C -1.473 174.806 176.300 -0.036 0.000 0.965 157 R CA -0.525 55.511 56.100 -0.106 0.000 0.867 157 R CB 2.199 32.459 30.300 -0.066 0.000 1.176 157 R HN 0.605 nan 8.270 nan 0.000 0.447 158 I N 2.165 122.732 120.570 -0.006 0.000 2.498 158 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 158 I C -0.154 175.972 176.117 0.015 0.000 1.032 158 I CA -0.670 60.664 61.300 0.056 0.000 1.073 158 I CB 2.491 40.569 38.000 0.130 0.000 1.251 158 I HN 0.618 nan 8.210 nan 0.000 0.426 159 T N 1.857 116.388 114.554 -0.038 0.000 2.893 159 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 159 T C -1.238 173.326 174.700 -0.226 0.000 1.027 159 T CA -0.792 61.217 62.100 -0.151 0.000 0.988 159 T CB 1.923 70.712 68.868 -0.130 0.000 1.043 159 T HN 0.397 nan 8.240 nan 0.000 0.461 160 Y N 1.975 121.902 120.300 -0.621 0.000 2.332 160 Y HA 0.517 5.067 4.550 0.000 0.000 0.326 160 Y C -1.086 174.569 175.900 -0.409 0.000 0.978 160 Y CA -1.292 56.435 58.100 -0.622 0.000 1.205 160 Y CB 1.521 39.276 38.460 -1.175 0.000 1.131 160 Y HN 0.841 nan 8.280 nan 0.000 0.462 161 D N 3.500 123.433 120.400 -0.778 0.000 2.456 161 D HA 0.133 4.773 4.640 -0.000 0.000 0.219 161 D C 0.977 176.796 176.300 -0.801 0.000 1.126 161 D CA 0.314 53.962 54.000 -0.586 0.000 0.890 161 D CB 0.962 41.551 40.800 -0.351 0.000 1.025 161 D HN 0.592 nan 8.370 nan 0.000 0.511 162 S N 3.158 118.425 115.700 -0.723 0.000 2.374 162 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 162 S C -0.721 173.734 174.600 -0.243 0.000 1.037 162 S CA 0.691 58.609 58.200 -0.471 0.000 1.024 162 S CB -1.159 61.982 63.200 -0.097 0.000 0.861 162 S HN 0.399 nan 8.310 nan 0.000 0.456 163 P HA -0.024 nan 4.420 nan 0.000 0.219 163 P C 0.954 178.188 177.300 -0.111 0.000 1.146 163 P CA 1.268 64.301 63.100 -0.111 0.000 0.808 163 P CB -0.065 31.577 31.700 -0.096 0.000 0.779 164 K N -1.819 118.481 120.400 -0.166 0.000 2.358 164 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 164 K C 0.001 176.523 176.600 -0.131 0.000 1.025 164 K CA -0.107 56.101 56.287 -0.131 0.000 1.104 164 K CB -0.052 32.369 32.500 -0.131 0.000 0.855 164 K HN -0.060 nan 8.250 nan 0.000 0.531 165 N N 2.552 121.138 118.700 -0.191 0.000 2.721 165 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 165 N C -0.970 174.499 175.510 -0.068 0.000 1.072 165 N CA 1.158 54.163 53.050 -0.075 0.000 0.710 165 N CB -1.045 37.475 38.487 0.056 0.000 0.993 165 N HN 0.360 nan 8.380 nan 0.000 0.547 166 D N 0.741 120.983 120.400 -0.262 0.000 2.373 166 D HA 0.419 5.059 4.640 -0.000 0.000 0.227 166 D C -0.685 175.552 176.300 -0.104 0.000 1.091 166 D CA -0.511 53.405 54.000 -0.140 0.000 0.840 166 D CB 0.646 41.356 40.800 -0.151 0.000 1.060 166 D HN 0.128 nan 8.370 nan 0.000 0.502 167 L N 4.668 125.945 121.223 0.090 0.000 2.287 167 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 167 L C -0.745 176.174 176.870 0.083 0.000 1.022 167 L CA -0.244 54.692 54.840 0.160 0.000 0.814 167 L CB 0.747 42.954 42.059 0.246 0.000 1.217 167 L HN 0.360 nan 8.230 nan 0.000 0.420 168 R N 4.091 124.621 120.500 0.049 0.000 2.621 168 R HA 0.805 5.145 4.340 -0.000 0.000 0.292 168 R C -1.535 174.812 176.300 0.077 0.000 0.969 168 R CA -0.973 55.158 56.100 0.052 0.000 0.887 168 R CB 2.378 32.683 30.300 0.008 0.000 1.180 168 R HN 0.412 nan 8.270 nan 0.000 0.450 169 V N 1.388 121.367 119.914 0.108 0.000 2.588 169 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 169 V C -0.489 175.693 176.094 0.147 0.000 1.042 169 V CA -0.706 61.677 62.300 0.139 0.000 0.877 169 V CB 2.084 34.014 31.823 0.178 0.000 0.996 169 V HN 0.766 nan 8.190 nan 0.000 0.425 170 S N 4.641 120.409 115.700 0.115 0.000 2.521 170 S HA 0.810 5.280 4.470 -0.000 0.000 0.295 170 S C -0.894 173.748 174.600 0.070 0.000 1.098 170 S CA -0.482 57.779 58.200 0.101 0.000 0.999 170 S CB 1.807 65.031 63.200 0.039 0.000 1.034 170 S HN 0.708 nan 8.310 nan 0.000 0.483 171 L N 3.723 124.993 121.223 0.079 0.000 2.401 171 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 171 L C -2.005 174.832 176.870 -0.054 0.000 0.991 171 L CA -0.946 53.890 54.840 -0.006 0.000 0.818 171 L CB 1.741 43.867 42.059 0.111 0.000 1.321 171 L HN 0.636 nan 8.230 nan 0.000 0.413 172 L N 3.661 124.780 121.223 -0.174 0.000 2.464 172 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 172 L C -1.988 174.745 176.870 -0.229 0.000 0.965 172 L CA -0.034 54.733 54.840 -0.122 0.000 0.833 172 L CB 1.913 43.927 42.059 -0.075 0.000 1.296 172 L HN 0.497 nan 8.230 nan 0.000 0.405 173 Y N 6.728 126.996 120.300 -0.052 0.000 2.593 173 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 173 Y C -1.757 174.120 175.900 -0.040 0.000 0.986 173 Y CA -1.844 56.219 58.100 -0.062 0.000 1.262 173 Y CB 1.076 39.518 38.460 -0.030 0.000 1.098 173 Y HN 0.574 nan 8.280 nan 0.000 0.506 174 P HA -0.234 nan 4.420 nan 0.000 0.216 174 P C 1.578 178.913 177.300 0.057 0.000 1.150 174 P CA 2.237 65.364 63.100 0.043 0.000 0.843 174 P CB 0.305 32.011 31.700 0.011 0.000 0.787 175 S N -0.793 114.952 115.700 0.076 0.000 2.368 175 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 175 S C 1.996 176.620 174.600 0.039 0.000 1.030 175 S CA 1.789 60.017 58.200 0.045 0.000 0.999 175 S CB -1.448 61.770 63.200 0.030 0.000 0.844 175 S HN 0.289 nan 8.310 nan 0.000 0.459 176 S N 0.254 115.991 115.700 0.062 0.000 2.511 176 S HA 0.285 4.755 4.470 -0.000 0.000 0.214 176 S C 0.413 175.056 174.600 0.071 0.000 0.997 176 S CA 0.231 58.470 58.200 0.065 0.000 0.908 176 S CB -0.386 62.863 63.200 0.082 0.000 0.803 176 S HN 0.544 nan 8.310 nan 0.000 0.504 177 E N 0.311 120.561 120.200 0.083 0.000 2.868 177 E HA -0.185 4.165 4.350 -0.000 0.000 0.278 177 E C -0.517 176.128 176.600 0.073 0.000 1.009 177 E CA 0.513 56.952 56.400 0.066 0.000 0.856 177 E CB -1.701 28.023 29.700 0.040 0.000 1.428 177 E HN 0.742 nan 8.360 nan 0.000 0.423 178 E N 0.883 121.151 120.200 0.114 0.000 2.316 178 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 178 E C -0.352 176.321 176.600 0.122 0.000 1.029 178 E CA 0.320 56.784 56.400 0.108 0.000 0.871 178 E CB 0.731 30.509 29.700 0.130 0.000 1.022 178 E HN 0.035 nan 8.360 nan 0.000 0.418 179 K N 2.394 122.845 120.400 0.085 0.000 2.316 179 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 179 K C -1.372 175.284 176.600 0.094 0.000 0.934 179 K CA -0.732 55.608 56.287 0.089 0.000 0.802 179 K CB 1.707 34.261 32.500 0.090 0.000 1.171 179 K HN 0.449 nan 8.250 nan 0.000 0.426 180 c N 1.504 120.166 118.600 0.103 0.000 2.797 180 c HA 0.608 5.178 4.570 -0.000 0.000 0.306 180 c C -1.218 172.947 174.090 0.125 0.000 1.207 180 c CA -0.879 55.480 56.329 0.050 0.000 1.507 180 c CB 0.780 43.323 42.510 0.054 0.000 2.028 180 c HN 1.096 nan 8.230 nan 0.000 0.475 181 H N -0.957 118.150 119.070 0.062 0.000 3.046 181 H HA 0.888 5.444 4.556 -0.000 0.000 0.361 181 H C -1.512 173.850 175.328 0.057 0.000 1.235 181 H CA -0.938 55.146 56.048 0.060 0.000 1.146 181 H CB 1.333 31.115 29.762 0.033 0.000 1.859 181 H HN 0.622 nan 8.280 nan 0.000 0.548 182 V N 1.612 121.617 119.914 0.153 0.000 3.023 182 V HA 0.677 4.797 4.120 -0.000 0.000 0.294 182 V C -1.375 174.789 176.094 0.116 0.000 1.324 182 V CA 0.286 62.645 62.300 0.097 0.000 0.979 182 V CB 2.148 33.997 31.823 0.043 0.000 1.093 182 V HN 1.477 nan 8.190 nan 0.000 0.434 183 S N 4.304 120.063 115.700 0.099 0.000 2.618 183 S HA 1.043 5.513 4.470 -0.000 0.000 0.277 183 S C -0.629 174.012 174.600 0.068 0.000 1.138 183 S CA -0.173 58.077 58.200 0.082 0.000 0.844 183 S CB 2.098 65.337 63.200 0.066 0.000 1.127 183 S HN 2.377 nan 8.310 nan 0.000 0.474 184 A N 0.677 123.540 122.820 0.071 0.000 2.612 184 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 184 A C -0.641 176.988 177.584 0.075 0.000 1.075 184 A CA -0.801 51.276 52.037 0.067 0.000 0.680 184 A CB 1.170 20.214 19.000 0.074 0.000 1.279 184 A HN 0.807 nan 8.150 nan 0.000 0.411 185 T N 1.482 116.074 114.554 0.063 0.000 2.728 185 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 185 T C -0.625 174.134 174.700 0.099 0.000 0.940 185 T CA -0.040 62.101 62.100 0.069 0.000 1.013 185 T CB 0.328 69.220 68.868 0.040 0.000 0.912 185 T HN 0.761 nan 8.240 nan 0.000 0.484 186 V N 7.149 127.159 119.914 0.160 0.000 2.524 186 V HA 0.361 4.481 4.120 -0.000 0.000 0.297 186 V C -2.342 173.885 176.094 0.221 0.000 1.035 186 V CA -1.983 60.419 62.300 0.171 0.000 0.867 186 V CB 2.097 34.023 31.823 0.171 0.000 1.004 186 V HN 0.658 nan 8.190 nan 0.000 0.426 187 P HA 0.292 nan 4.420 nan 0.000 0.251 187 P C 1.032 178.416 177.300 0.140 0.000 1.718 187 P CA -0.153 63.048 63.100 0.169 0.000 1.119 187 P CB 1.010 32.779 31.700 0.114 0.000 1.762 188 L N 2.305 123.601 121.223 0.121 0.000 2.051 188 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 188 L C 2.622 179.524 176.870 0.054 0.000 1.076 188 L CA 1.873 56.716 54.840 0.005 0.000 0.758 188 L CB -0.695 41.233 42.059 -0.219 0.000 0.890 188 L HN 0.355 nan 8.230 nan 0.000 0.433 189 E N 1.068 121.319 120.200 0.085 0.000 2.267 189 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 189 E C 1.544 178.188 176.600 0.074 0.000 0.998 189 E CA 1.425 57.870 56.400 0.075 0.000 0.830 189 E CB -0.162 29.590 29.700 0.085 0.000 0.751 189 E HN 0.549 nan 8.360 nan 0.000 0.491 190 K N -0.232 120.224 120.400 0.093 0.000 2.334 190 K HA 0.081 4.401 4.320 -0.000 0.000 0.195 190 K C 1.794 178.481 176.600 0.144 0.000 1.045 190 K CA 0.370 56.722 56.287 0.108 0.000 1.004 190 K CB 0.412 32.977 32.500 0.109 0.000 0.837 190 K HN 0.009 nan 8.250 nan 0.000 0.510 191 E N 0.769 121.054 120.200 0.142 0.000 2.340 191 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 191 E C 1.038 177.751 176.600 0.188 0.000 0.996 191 E CA 0.443 56.952 56.400 0.181 0.000 0.869 191 E CB 0.533 30.334 29.700 0.169 0.000 0.835 191 E HN 0.133 nan 8.360 nan 0.000 0.493 192 V N -1.714 118.265 119.914 0.110 0.000 3.158 192 V HA 0.457 4.577 4.120 -0.000 0.000 0.315 192 V C 0.118 176.183 176.094 -0.049 0.000 1.148 192 V CA -1.162 61.177 62.300 0.066 0.000 1.042 192 V CB 2.057 33.899 31.823 0.032 0.000 1.101 192 V HN -0.156 nan 8.190 nan 0.000 0.448 193 E N 0.405 120.537 120.200 -0.113 0.000 2.391 193 E HA 0.121 4.471 4.350 -0.000 0.000 0.255 193 E C 0.136 176.726 176.600 -0.018 0.000 1.187 193 E CA -0.164 56.150 56.400 -0.144 0.000 0.941 193 E CB 0.555 30.170 29.700 -0.142 0.000 1.010 193 E HN 0.757 nan 8.360 nan 0.000 0.458 194 D N 0.216 120.638 120.400 0.037 0.000 2.149 194 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 194 D C -0.167 176.128 176.300 -0.007 0.000 0.990 194 D CA 1.364 55.399 54.000 0.059 0.000 0.839 194 D CB 0.034 40.935 40.800 0.168 0.000 0.948 194 D HN 0.312 nan 8.370 nan 0.000 0.460 195 W N -0.258 121.042 121.300 0.000 0.000 2.666 195 W HA 0.473 5.133 4.660 -0.000 0.000 0.334 195 W C -0.231 176.264 176.519 -0.039 0.000 1.051 195 W CA -0.918 56.431 57.345 0.007 0.000 1.224 195 W CB 1.415 30.876 29.460 0.002 0.000 1.405 195 W HN -0.307 nan 8.180 nan 0.000 0.513 196 V N -0.716 119.298 119.914 0.167 0.000 3.130 196 V HA 0.798 4.918 4.120 -0.000 0.000 0.310 196 V C -0.650 175.441 176.094 -0.006 0.000 1.158 196 V CA -1.144 61.169 62.300 0.022 0.000 1.029 196 V CB 1.774 33.570 31.823 -0.046 0.000 1.057 196 V HN 0.356 nan 8.190 nan 0.000 0.436 197 S N 1.302 116.923 115.700 -0.130 0.000 2.451 197 S HA 0.769 5.239 4.470 -0.000 0.000 0.301 197 S C -0.264 174.268 174.600 -0.114 0.000 1.116 197 S CA -0.376 57.739 58.200 -0.140 0.000 1.093 197 S CB 1.365 64.342 63.200 -0.372 0.000 1.017 197 S HN 1.536 nan 8.310 nan 0.000 0.482 198 V N 0.953 120.885 119.914 0.029 0.000 2.547 198 V HA 1.088 5.208 4.120 -0.000 0.000 0.299 198 V C 0.422 176.654 176.094 0.231 0.000 1.040 198 V CA -0.104 62.180 62.300 -0.026 0.000 0.913 198 V CB 0.795 32.503 31.823 -0.191 0.000 0.992 198 V HN 1.023 nan 8.190 nan 0.000 0.449 199 G N 2.606 111.252 108.800 -0.257 0.000 2.393 199 G HA2 0.552 4.512 3.960 -0.000 0.000 0.264 199 G HA3 0.552 4.512 3.960 -0.000 0.000 0.264 199 G C -1.786 172.329 174.900 -1.308 0.000 1.221 199 G CA -0.635 44.029 45.100 -0.727 0.000 0.912 199 G HN 0.740 nan 8.290 nan 0.000 0.483 200 F N -0.280 119.218 119.950 -0.753 0.000 2.640 200 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 200 F C 0.464 175.927 175.800 -0.562 0.000 1.077 200 F CA -0.764 56.885 58.000 -0.585 0.000 0.965 200 F CB 2.487 41.138 39.000 -0.582 0.000 1.351 200 F HN 0.600 nan 8.300 nan 0.000 0.487 201 S N 0.309 115.905 115.700 -0.173 0.000 2.550 201 S HA 0.906 5.376 4.470 -0.000 0.000 0.270 201 S C -1.738 172.746 174.600 -0.194 0.000 1.145 201 S CA -0.248 57.835 58.200 -0.195 0.000 0.852 201 S CB 1.578 64.687 63.200 -0.152 0.000 1.119 201 S HN 1.237 nan 8.310 nan 0.000 0.465 202 A N 1.734 124.412 122.820 -0.237 0.000 2.604 202 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 202 A C -0.735 176.662 177.584 -0.311 0.000 1.067 202 A CA -0.457 51.348 52.037 -0.388 0.000 0.683 202 A CB 1.389 19.987 19.000 -0.669 0.000 1.281 202 A HN 1.271 nan 8.150 nan 0.000 0.407 203 T N -1.247 113.135 114.554 -0.287 0.000 2.893 203 T HA 0.755 5.105 4.350 -0.000 0.000 0.293 203 T C -0.183 174.606 174.700 0.148 0.000 1.027 203 T CA -0.394 61.680 62.100 -0.043 0.000 0.988 203 T CB 1.608 70.476 68.868 0.000 0.000 1.043 203 T HN 1.307 nan 8.240 nan 0.000 0.461 204 S N 1.163 117.009 115.700 0.244 0.000 2.608 204 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 204 S C 0.976 175.744 174.600 0.279 0.000 1.146 204 S CA -0.257 58.123 58.200 0.300 0.000 1.043 204 S CB 0.416 63.745 63.200 0.215 0.000 1.037 204 S HN 1.248 nan 8.310 nan 0.000 0.520 205 G N 1.937 110.788 108.800 0.086 0.000 2.464 205 G HA2 0.112 4.072 3.960 -0.000 0.000 0.231 205 G HA3 0.112 4.072 3.960 -0.000 0.000 0.231 205 G C 0.763 175.737 174.900 0.123 0.000 1.267 205 G CA -0.165 44.914 45.100 -0.035 0.000 0.863 205 G HN 0.794 nan 8.290 nan 0.000 0.559 206 S N 0.820 116.626 115.700 0.177 0.000 2.522 206 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 206 S C 0.955 175.604 174.600 0.082 0.000 0.986 206 S CA 0.891 59.188 58.200 0.161 0.000 0.929 206 S CB 0.022 63.343 63.200 0.202 0.000 0.769 206 S HN 0.611 nan 8.310 nan 0.000 0.529 207 K N 0.503 120.931 120.400 0.046 0.000 2.443 207 K HA 0.294 4.614 4.320 -0.000 0.000 0.251 207 K C 0.537 177.145 176.600 0.014 0.000 0.972 207 K CA -0.826 55.478 56.287 0.028 0.000 0.833 207 K CB 1.302 33.814 32.500 0.020 0.000 1.317 207 K HN -0.069 nan 8.250 nan 0.000 0.441 208 K N 0.484 120.891 120.400 0.012 0.000 2.107 208 K HA -0.274 4.046 4.320 -0.000 0.000 0.211 208 K C 0.795 177.394 176.600 -0.002 0.000 1.049 208 K CA 2.239 58.529 56.287 0.006 0.000 0.927 208 K CB -0.180 32.323 32.500 0.006 0.000 0.714 208 K HN 0.479 nan 8.250 nan 0.000 0.452 209 E N 0.800 120.996 120.200 -0.006 0.000 2.435 209 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 209 E C 1.233 177.817 176.600 -0.026 0.000 1.029 209 E CA 1.206 57.598 56.400 -0.013 0.000 0.865 209 E CB 0.138 29.831 29.700 -0.010 0.000 0.833 209 E HN 0.612 nan 8.360 nan 0.000 0.510 210 T N -1.646 112.887 114.554 -0.035 0.000 3.145 210 T HA 0.092 4.442 4.350 -0.000 0.000 0.255 210 T C 0.724 175.383 174.700 -0.069 0.000 1.039 210 T CA -0.193 61.866 62.100 -0.069 0.000 0.928 210 T CB -0.528 68.273 68.868 -0.111 0.000 1.029 210 T HN 0.152 nan 8.240 nan 0.000 0.554 211 T N 0.568 115.102 114.554 -0.033 0.000 2.868 211 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 211 T C -0.414 174.262 174.700 -0.040 0.000 1.028 211 T CA -0.726 61.364 62.100 -0.015 0.000 1.059 211 T CB 1.241 70.110 68.868 0.001 0.000 0.991 211 T HN 0.739 nan 8.240 nan 0.000 0.531 212 E N -0.391 119.777 120.200 -0.052 0.000 2.396 212 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 212 E C -1.262 175.185 176.600 -0.254 0.000 1.065 212 E CA -1.260 55.047 56.400 -0.154 0.000 0.831 212 E CB 0.991 30.566 29.700 -0.208 0.000 1.272 212 E HN 0.750 nan 8.360 nan 0.000 0.443 213 T N -0.901 113.467 114.554 -0.309 0.000 2.945 213 T HA 0.603 4.953 4.350 -0.000 0.000 0.286 213 T C -0.757 173.638 174.700 -0.510 0.000 1.025 213 T CA -0.761 61.181 62.100 -0.263 0.000 1.039 213 T CB 0.918 69.725 68.868 -0.101 0.000 1.068 213 T HN 0.561 nan 8.240 nan 0.000 0.497 214 H N 0.890 119.926 119.070 -0.057 0.000 3.092 214 H HA 0.512 5.068 4.556 -0.000 0.000 0.308 214 H C -0.791 174.453 175.328 -0.140 0.000 1.047 214 H CA -0.777 55.210 56.048 -0.101 0.000 1.466 214 H CB 0.535 30.212 29.762 -0.142 0.000 1.597 214 H HN 0.459 nan 8.280 nan 0.000 0.512 215 N N 1.764 120.447 118.700 -0.029 0.000 2.362 215 N HA 0.405 5.145 4.740 -0.000 0.000 0.298 215 N C -0.759 174.662 175.510 -0.148 0.000 1.048 215 N CA -0.697 52.293 53.050 -0.099 0.000 0.858 215 N CB 2.542 41.005 38.487 -0.041 0.000 1.218 215 N HN 0.201 nan 8.380 nan 0.000 0.488 216 V N 2.873 122.597 119.914 -0.317 0.000 2.398 216 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 216 V C 1.231 177.245 176.094 -0.132 0.000 1.026 216 V CA -0.513 61.595 62.300 -0.319 0.000 0.868 216 V CB 1.362 32.717 31.823 -0.781 0.000 0.982 216 V HN 0.565 nan 8.190 nan 0.000 0.443 217 L N 2.971 124.204 121.223 0.015 0.000 2.357 217 L HA 0.297 4.637 4.340 -0.000 0.000 0.211 217 L C 0.779 177.832 176.870 0.305 0.000 1.075 217 L CA 0.426 55.239 54.840 -0.045 0.000 0.830 217 L CB 0.160 42.058 42.059 -0.268 0.000 0.996 217 L HN 0.780 nan 8.230 nan 0.000 0.467 218 S N -2.194 113.737 115.700 0.385 0.000 2.565 218 S HA 0.565 5.035 4.470 -0.000 0.000 0.269 218 S C -2.088 172.810 174.600 0.497 0.000 1.153 218 S CA -0.686 57.693 58.200 0.298 0.000 0.835 218 S CB 2.385 65.691 63.200 0.177 0.000 1.122 218 S HN 0.190 nan 8.310 nan 0.000 0.462 219 W N 2.118 123.506 121.300 0.146 0.000 3.827 219 W HA 0.634 5.294 4.660 -0.000 0.000 0.307 219 W C -1.573 175.080 176.519 0.224 0.000 1.204 219 W CA -0.250 57.294 57.345 0.332 0.000 1.250 219 W CB 1.319 31.116 29.460 0.562 0.000 1.281 219 W HN 1.242 nan 8.180 nan 0.000 0.494 220 S N 4.700 120.484 115.700 0.140 0.000 2.542 220 S HA 0.891 5.361 4.470 -0.000 0.000 0.293 220 S C -1.526 172.865 174.600 -0.349 0.000 1.089 220 S CA -0.632 57.430 58.200 -0.229 0.000 0.961 220 S CB 2.659 65.803 63.200 -0.093 0.000 1.062 220 S HN 0.676 nan 8.310 nan 0.000 0.483 221 F N 0.872 120.234 119.950 -0.979 0.000 2.619 221 F HA 0.759 5.286 4.527 0.000 0.000 0.308 221 F C -0.897 174.518 175.800 -0.643 0.000 1.097 221 F CA -0.135 57.374 58.000 -0.820 0.000 0.953 221 F CB 2.147 40.363 39.000 -1.307 0.000 1.287 221 F HN 0.818 nan 8.300 nan 0.000 0.446 222 S N 2.970 118.154 115.700 -0.860 0.000 2.603 222 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 222 S C -1.639 172.630 174.600 -0.551 0.000 1.168 222 S CA -0.293 57.619 58.200 -0.480 0.000 0.963 222 S CB 1.079 64.114 63.200 -0.275 0.000 1.078 222 S HN 1.042 nan 8.310 nan 0.000 0.477 223 S N 3.836 119.410 115.700 -0.210 0.000 2.536 223 S HA 0.806 5.276 4.470 -0.000 0.000 0.287 223 S C -1.179 173.430 174.600 0.015 0.000 1.101 223 S CA -0.869 57.294 58.200 -0.060 0.000 0.950 223 S CB 1.420 64.708 63.200 0.147 0.000 1.056 223 S HN 0.905 nan 8.310 nan 0.000 0.481 224 N N 0.583 119.267 118.700 -0.026 0.000 2.636 224 N HA 0.351 5.091 4.740 -0.000 0.000 0.261 224 N C -1.877 173.612 175.510 -0.036 0.000 1.195 224 N CA -0.710 52.367 53.050 0.046 0.000 0.902 224 N CB 0.764 39.282 38.487 0.051 0.000 1.627 224 N HN 0.458 nan 8.380 nan 0.000 0.491 225 F N 0.915 120.873 119.950 0.013 0.000 2.384 225 F HA 0.625 5.152 4.527 -0.000 0.000 0.338 225 F C 0.744 176.546 175.800 0.003 0.000 1.103 225 F CA -0.154 57.852 58.000 0.009 0.000 1.157 225 F CB 0.892 39.893 39.000 0.002 0.000 1.167 225 F HN 0.371 nan 8.300 nan 0.000 0.529 226 I N 0.000 120.655 120.570 0.141 0.000 2.984 226 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 226 I CA 0.000 61.346 61.300 0.076 0.000 1.566 226 I CB 0.000 38.011 38.000 0.019 0.000 1.214 226 I HN 0.000 nan 8.210 nan 0.000 0.494