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 3cgl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSCSKSVIKE EMLIDLHLEG TFNGHYFEIK GKGKGQPNEG TNTVTLEVTK DATA SEQUENCE GGPLPFGWHI LCPQFXXXNK AFVHHPDNIH DYLKLSFPEG YTWERSMHFE DATA SEQUENCE DGGLCCITND ISLTGNCFYY DIKFTGLNFP PNGPVVQKKT TGWEPSTERL DATA SEQUENCE YPRDGVLIGD IHHALTVEGG GHYACDIKTV YRAKKAALKM PGYHYVDTKL DATA SEQUENCE VIWNNDKEFM KVEEHEIAVA RHHPFY 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 S N 1.417 117.120 115.700 0.005 0.000 2.585 2 S HA 0.122 4.592 4.470 -0.000 0.000 0.273 2 S C 1.573 176.176 174.600 0.005 0.000 1.339 2 S CA -0.023 58.180 58.200 0.006 0.000 1.028 2 S CB 1.129 64.333 63.200 0.007 0.000 0.906 2 S HN 0.572 nan 8.310 nan 0.000 0.528 3 C N 1.710 121.013 119.300 0.005 0.000 2.391 3 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 3 C C 2.918 177.913 174.990 0.007 0.000 1.217 3 C CA 1.068 60.089 59.018 0.005 0.000 1.766 3 C CB -2.507 25.236 27.740 0.006 0.000 2.046 3 C HN 1.004 nan 8.230 nan 0.000 0.475 4 S N 1.275 116.983 115.700 0.013 0.000 2.442 4 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 4 S C 1.660 176.271 174.600 0.017 0.000 1.007 4 S CA 1.223 59.435 58.200 0.021 0.000 0.965 4 S CB -0.414 62.799 63.200 0.023 0.000 0.773 4 S HN 0.648 nan 8.310 nan 0.000 0.504 5 K N 2.107 122.513 120.400 0.010 0.000 2.155 5 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 5 K C 1.534 178.133 176.600 -0.000 0.000 1.052 5 K CA 1.247 57.537 56.287 0.006 0.000 0.948 5 K CB -0.506 31.997 32.500 0.004 0.000 0.728 5 K HN 0.648 nan 8.250 nan 0.000 0.448 6 S N 0.398 116.096 115.700 -0.005 0.000 2.484 6 S HA 0.107 4.577 4.470 -0.000 0.000 0.242 6 S C 1.299 175.882 174.600 -0.028 0.000 1.158 6 S CA -0.274 57.918 58.200 -0.014 0.000 1.162 6 S CB -0.274 62.919 63.200 -0.013 0.000 0.850 6 S HN 0.041 nan 8.310 nan 0.000 0.477 7 V N -1.464 118.436 119.914 -0.024 0.000 2.591 7 V HA 0.295 4.415 4.120 -0.000 0.000 0.249 7 V C 0.644 176.667 176.094 -0.117 0.000 1.053 7 V CA 0.390 62.660 62.300 -0.050 0.000 1.068 7 V CB -0.673 31.152 31.823 0.004 0.000 0.689 7 V HN 0.536 nan 8.190 nan 0.000 0.462 8 I N 2.864 123.382 120.570 -0.087 0.000 2.322 8 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 8 I C 0.284 176.352 176.117 -0.081 0.000 1.060 8 I CA -0.185 61.044 61.300 -0.118 0.000 1.309 8 I CB 0.523 38.480 38.000 -0.072 0.000 1.415 8 I HN 0.321 nan 8.210 nan 0.000 0.492 9 K N 5.280 125.623 120.400 -0.096 0.000 2.132 9 K HA 0.320 4.640 4.320 -0.000 0.000 0.241 9 K C 1.035 177.634 176.600 -0.002 0.000 1.000 9 K CA -0.752 55.507 56.287 -0.046 0.000 0.911 9 K CB 1.406 33.872 32.500 -0.056 0.000 1.093 9 K HN 0.316 nan 8.250 nan 0.000 0.460 10 E N 0.998 121.211 120.200 0.021 0.000 2.150 10 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 10 E C -0.067 176.584 176.600 0.085 0.000 0.985 10 E CA 1.093 57.526 56.400 0.055 0.000 0.814 10 E CB 0.307 30.036 29.700 0.049 0.000 0.752 10 E HN 0.499 nan 8.360 nan 0.000 0.466 11 E N 0.205 120.446 120.200 0.068 0.000 2.218 11 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 11 E C -0.831 175.814 176.600 0.076 0.000 0.879 11 E CA -0.341 56.117 56.400 0.097 0.000 0.762 11 E CB 0.867 30.610 29.700 0.071 0.000 1.166 11 E HN -0.178 nan 8.360 nan 0.000 0.415 12 M N 3.937 123.637 119.600 0.166 0.000 2.602 12 M HA 0.460 4.940 4.480 -0.000 0.000 0.312 12 M C -0.601 175.803 176.300 0.174 0.000 1.181 12 M CA -0.802 54.560 55.300 0.105 0.000 0.910 12 M CB 1.363 34.028 32.600 0.109 0.000 1.723 12 M HN 0.515 nan 8.290 nan 0.000 0.459 13 L N 1.860 123.108 121.223 0.042 0.000 2.365 13 L HA 0.700 5.039 4.340 -0.000 0.000 0.267 13 L C -0.538 176.358 176.870 0.044 0.000 1.033 13 L CA -0.868 53.986 54.840 0.022 0.000 0.802 13 L CB 1.375 43.397 42.059 -0.062 0.000 1.267 13 L HN 0.583 nan 8.230 nan 0.000 0.457 14 I N 0.417 120.957 120.570 -0.050 0.000 2.582 14 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 14 I C -1.276 174.664 176.117 -0.295 0.000 1.066 14 I CA -0.418 60.777 61.300 -0.175 0.000 1.053 14 I CB 2.392 40.282 38.000 -0.182 0.000 1.241 14 I HN 0.489 nan 8.210 nan 0.000 0.421 15 D N 6.952 127.094 120.400 -0.430 0.000 2.696 15 D HA 0.596 5.236 4.640 -0.000 0.000 0.251 15 D C -1.591 174.595 176.300 -0.190 0.000 1.188 15 D CA -0.341 53.489 54.000 -0.284 0.000 0.876 15 D CB 2.118 42.717 40.800 -0.335 0.000 1.334 15 D HN 0.413 nan 8.370 nan 0.000 0.540 16 L N 1.784 122.974 121.223 -0.054 0.000 2.371 16 L HA 0.678 5.018 4.340 -0.000 0.000 0.262 16 L C -1.324 175.685 176.870 0.231 0.000 1.006 16 L CA -0.599 54.298 54.840 0.095 0.000 0.818 16 L CB 2.452 44.580 42.059 0.115 0.000 1.354 16 L HN 0.390 nan 8.230 nan 0.000 0.415 17 H N 2.727 121.905 119.070 0.180 0.000 2.759 17 H HA 0.626 5.182 4.556 -0.000 0.000 0.354 17 H C -2.065 173.371 175.328 0.180 0.000 1.074 17 H CA -0.708 55.435 56.048 0.159 0.000 1.226 17 H CB 2.544 32.379 29.762 0.122 0.000 1.648 17 H HN 0.916 nan 8.280 nan 0.000 0.529 18 L N 4.631 125.644 121.223 -0.350 0.000 2.385 18 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 18 L C -1.105 175.457 176.870 -0.514 0.000 0.990 18 L CA -0.445 54.260 54.840 -0.225 0.000 0.821 18 L CB 1.764 43.874 42.059 0.084 0.000 1.279 18 L HN 0.681 nan 8.230 nan 0.000 0.412 19 E N 3.653 123.650 120.200 -0.339 0.000 2.222 19 E HA 0.765 5.115 4.350 -0.000 0.000 0.267 19 E C -0.713 175.674 176.600 -0.355 0.000 0.884 19 E CA -0.903 55.295 56.400 -0.336 0.000 0.764 19 E CB 2.335 32.046 29.700 0.018 0.000 1.169 19 E HN 0.776 nan 8.360 nan 0.000 0.413 20 G N 0.742 109.099 108.800 -0.738 0.000 2.660 20 G HA2 0.571 4.531 3.960 -0.000 0.000 0.290 20 G HA3 0.571 4.531 3.960 -0.000 0.000 0.290 20 G C -1.098 173.536 174.900 -0.444 0.000 1.432 20 G CA -0.678 44.107 45.100 -0.525 0.000 0.807 20 G HN 0.422 nan 8.290 nan 0.000 0.485 21 T N -2.113 112.516 114.554 0.125 0.000 2.876 21 T HA 0.717 5.067 4.350 -0.000 0.000 0.289 21 T C -1.459 173.588 174.700 0.578 0.000 1.014 21 T CA -0.689 61.623 62.100 0.354 0.000 0.986 21 T CB 2.081 71.101 68.868 0.253 0.000 1.021 21 T HN 0.828 nan 8.240 nan 0.000 0.458 22 F N 2.916 123.131 119.950 0.442 0.000 2.499 22 F HA 0.481 5.008 4.527 -0.000 0.000 0.333 22 F C 0.073 175.943 175.800 0.116 0.000 1.138 22 F CA -0.615 57.468 58.000 0.138 0.000 0.945 22 F CB 0.996 39.697 39.000 -0.497 0.000 1.181 22 F HN 0.750 nan 8.300 nan 0.000 0.435 23 N N 4.324 122.767 118.700 -0.428 0.000 2.716 23 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 23 N C 0.938 176.476 175.510 0.048 0.000 1.033 23 N CA 1.595 54.512 53.050 -0.223 0.000 0.727 23 N CB -1.117 37.204 38.487 -0.277 0.000 0.950 23 N HN 1.323 nan 8.380 nan 0.000 0.541 24 G N -1.572 107.288 108.800 0.099 0.000 2.205 24 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 24 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 24 G C -0.088 174.967 174.900 0.259 0.000 0.980 24 G CA 0.663 45.855 45.100 0.154 0.000 0.632 24 G HN 0.893 nan 8.290 nan 0.000 0.533 25 H N -0.185 119.049 119.070 0.274 0.000 2.723 25 H HA 0.565 5.121 4.556 -0.000 0.000 0.294 25 H C -0.098 175.522 175.328 0.488 0.000 1.079 25 H CA -0.783 55.479 56.048 0.357 0.000 1.411 25 H CB 0.162 30.155 29.762 0.384 0.000 1.439 25 H HN 0.254 nan 8.280 nan 0.000 0.474 26 Y N 7.110 127.331 120.300 -0.132 0.000 2.319 26 Y HA 0.326 4.876 4.550 0.000 0.000 0.328 26 Y C -1.262 174.670 175.900 0.053 0.000 1.133 26 Y CA -0.657 57.429 58.100 -0.023 0.000 1.265 26 Y CB 0.152 38.578 38.460 -0.056 0.000 1.218 26 Y HN 0.616 nan 8.280 nan 0.000 0.508 27 F N 1.833 121.316 119.950 -0.779 0.000 2.668 27 F HA 0.694 5.221 4.527 -0.000 0.000 0.309 27 F C -1.760 173.681 175.800 -0.597 0.000 1.117 27 F CA -1.300 56.407 58.000 -0.488 0.000 0.951 27 F CB 1.401 40.382 39.000 -0.031 0.000 1.323 27 F HN 0.405 nan 8.300 nan 0.000 0.451 28 E N 2.203 122.287 120.200 -0.193 0.000 2.293 28 E HA 0.739 5.089 4.350 -0.000 0.000 0.270 28 E C -1.472 175.156 176.600 0.047 0.000 0.879 28 E CA -0.891 55.402 56.400 -0.179 0.000 0.756 28 E CB 3.367 33.046 29.700 -0.035 0.000 1.208 28 E HN 0.651 nan 8.360 nan 0.000 0.428 29 I N 2.323 122.892 120.570 -0.002 0.000 2.619 29 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 29 I C -0.670 175.485 176.117 0.065 0.000 1.100 29 I CA -0.809 60.564 61.300 0.121 0.000 1.043 29 I CB 2.115 40.286 38.000 0.284 0.000 1.239 29 I HN 0.408 nan 8.210 nan 0.000 0.420 30 K N 3.894 124.352 120.400 0.097 0.000 2.340 30 K HA 0.967 5.287 4.320 -0.000 0.000 0.244 30 K C -0.740 175.877 176.600 0.029 0.000 0.973 30 K CA -0.752 55.603 56.287 0.113 0.000 0.828 30 K CB 2.794 35.388 32.500 0.156 0.000 1.226 30 K HN 0.714 nan 8.250 nan 0.000 0.437 31 G N 0.996 109.808 108.800 0.020 0.000 2.673 31 G HA2 0.462 4.421 3.960 -0.000 0.000 0.292 31 G HA3 0.462 4.421 3.960 -0.000 0.000 0.292 31 G C -1.752 173.119 174.900 -0.049 0.000 1.450 31 G CA -0.803 44.268 45.100 -0.048 0.000 0.837 31 G HN 0.365 nan 8.290 nan 0.000 0.505 32 K N -0.443 119.917 120.400 -0.067 0.000 2.477 32 K HA 0.854 5.174 4.320 -0.000 0.000 0.255 32 K C -0.203 176.350 176.600 -0.079 0.000 0.952 32 K CA -0.464 55.776 56.287 -0.078 0.000 0.826 32 K CB 2.586 35.055 32.500 -0.051 0.000 1.331 32 K HN 1.134 nan 8.250 nan 0.000 0.437 33 G N 0.603 109.351 108.800 -0.086 0.000 2.570 33 G HA2 0.538 4.498 3.960 -0.000 0.000 0.310 33 G HA3 0.538 4.498 3.960 -0.000 0.000 0.310 33 G C -1.746 173.124 174.900 -0.050 0.000 1.266 33 G CA -0.691 44.368 45.100 -0.069 0.000 0.825 33 G HN 0.537 nan 8.290 nan 0.000 0.483 34 K N -1.440 118.926 120.400 -0.058 0.000 2.575 34 K HA 0.747 5.067 4.320 -0.000 0.000 0.279 34 K C -0.702 175.837 176.600 -0.101 0.000 0.969 34 K CA -0.549 55.731 56.287 -0.011 0.000 0.868 34 K CB 1.801 34.316 32.500 0.025 0.000 1.457 34 K HN 1.607 nan 8.250 nan 0.000 0.426 35 G N 0.674 109.475 108.800 0.002 0.000 2.682 35 G HA2 0.469 4.429 3.960 -0.000 0.000 0.290 35 G HA3 0.469 4.429 3.960 -0.000 0.000 0.290 35 G C -1.909 173.193 174.900 0.337 0.000 1.425 35 G CA -0.692 44.352 45.100 -0.094 0.000 0.807 35 G HN 0.366 nan 8.290 nan 0.000 0.482 36 Q N 0.492 120.499 119.800 0.345 0.000 2.558 36 Q HA 0.362 4.702 4.340 -0.000 0.000 0.252 36 Q C -2.060 174.169 176.000 0.382 0.000 1.015 36 Q CA -1.752 54.234 55.803 0.305 0.000 0.720 36 Q CB 2.683 31.533 28.738 0.186 0.000 1.215 36 Q HN 0.231 nan 8.270 nan 0.000 0.500 37 P HA -0.155 nan 4.420 nan 0.000 0.216 37 P C 0.372 177.778 177.300 0.177 0.000 1.150 37 P CA 1.215 64.440 63.100 0.209 0.000 0.837 37 P CB 0.447 32.128 31.700 -0.032 0.000 0.786 38 N N -0.525 118.272 118.700 0.161 0.000 2.416 38 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 38 N C 1.369 177.045 175.510 0.276 0.000 1.036 38 N CA 0.831 53.990 53.050 0.182 0.000 0.901 38 N CB -0.250 38.316 38.487 0.132 0.000 0.976 38 N HN 0.370 nan 8.380 nan 0.000 0.444 39 E N -0.024 120.300 120.200 0.207 0.000 2.371 39 E HA 0.106 4.456 4.350 -0.000 0.000 0.194 39 E C 0.696 177.391 176.600 0.158 0.000 1.012 39 E CA 0.278 56.767 56.400 0.149 0.000 0.860 39 E CB 0.135 29.904 29.700 0.116 0.000 0.811 39 E HN 0.314 nan 8.360 nan 0.000 0.502 40 G N 2.222 111.151 108.800 0.217 0.000 2.160 40 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 40 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 40 G C 0.230 175.195 174.900 0.109 0.000 1.022 40 G CA 0.555 45.768 45.100 0.188 0.000 0.741 40 G HN 0.334 nan 8.290 nan 0.000 0.508 41 T N -2.200 112.418 114.554 0.106 0.000 2.893 41 T HA 0.729 5.079 4.350 -0.000 0.000 0.291 41 T C -0.606 173.970 174.700 -0.207 0.000 1.028 41 T CA -0.141 61.922 62.100 -0.062 0.000 0.995 41 T CB 2.384 71.287 68.868 0.060 0.000 1.051 41 T HN 1.376 nan 8.240 nan 0.000 0.470 42 N N -0.381 118.046 118.700 -0.456 0.000 2.591 42 N HA 0.633 5.373 4.740 -0.000 0.000 0.263 42 N C -1.639 173.615 175.510 -0.427 0.000 1.308 42 N CA -0.921 51.797 53.050 -0.554 0.000 0.837 42 N CB 2.140 39.943 38.487 -1.140 0.000 1.548 42 N HN 0.588 nan 8.380 nan 0.000 0.493 43 T N 0.351 114.746 114.554 -0.264 0.000 2.886 43 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 43 T C -0.818 173.802 174.700 -0.133 0.000 1.012 43 T CA -0.651 61.335 62.100 -0.190 0.000 0.982 43 T CB 1.232 70.044 68.868 -0.094 0.000 1.018 43 T HN 0.749 nan 8.240 nan 0.000 0.451 44 V N 0.112 119.968 119.914 -0.097 0.000 2.962 44 V HA 0.919 5.038 4.120 -0.000 0.000 0.313 44 V C -0.649 175.414 176.094 -0.052 0.000 1.099 44 V CA -0.759 61.502 62.300 -0.065 0.000 0.971 44 V CB 2.163 33.964 31.823 -0.037 0.000 1.028 44 V HN 0.807 nan 8.190 nan 0.000 0.430 45 T N 5.900 120.416 114.554 -0.063 0.000 2.812 45 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 45 T C -0.843 173.791 174.700 -0.109 0.000 0.990 45 T CA -0.398 61.659 62.100 -0.072 0.000 0.960 45 T CB 1.143 69.983 68.868 -0.045 0.000 0.948 45 T HN 0.580 nan 8.240 nan 0.000 0.438 46 L N 2.936 124.072 121.223 -0.144 0.000 2.334 46 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 46 L C 0.302 177.118 176.870 -0.090 0.000 1.013 46 L CA -0.687 54.059 54.840 -0.156 0.000 0.816 46 L CB 1.521 43.444 42.059 -0.227 0.000 1.278 46 L HN 0.705 nan 8.230 nan 0.000 0.431 47 E N 1.009 121.194 120.200 -0.025 0.000 2.246 47 E HA 0.404 4.754 4.350 -0.000 0.000 0.266 47 E C -1.107 175.540 176.600 0.078 0.000 0.880 47 E CA -0.728 55.673 56.400 0.002 0.000 0.762 47 E CB 2.931 32.629 29.700 -0.003 0.000 1.180 47 E HN 0.211 nan 8.360 nan 0.000 0.416 48 V N 3.120 123.098 119.914 0.107 0.000 2.446 48 V HA -0.005 4.115 4.120 -0.000 0.000 0.276 48 V C 1.239 177.397 176.094 0.107 0.000 1.030 48 V CA 0.695 63.086 62.300 0.150 0.000 1.033 48 V CB 0.566 32.484 31.823 0.158 0.000 0.993 48 V HN 0.931 nan 8.190 nan 0.000 0.477 49 T N 1.334 115.959 114.554 0.118 0.000 3.014 49 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 49 T C 0.412 175.179 174.700 0.112 0.000 1.060 49 T CA -0.079 62.084 62.100 0.105 0.000 1.040 49 T CB 0.329 69.267 68.868 0.116 0.000 0.971 49 T HN 0.490 nan 8.240 nan 0.000 0.497 50 K N -0.223 120.251 120.400 0.123 0.000 2.543 50 K HA 0.491 4.811 4.320 -0.000 0.000 0.255 50 K C 0.263 176.954 176.600 0.151 0.000 0.934 50 K CA -0.050 56.315 56.287 0.129 0.000 0.810 50 K CB 1.322 33.907 32.500 0.141 0.000 1.315 50 K HN 0.183 nan 8.250 nan 0.000 0.433 51 G N 1.485 110.385 108.800 0.167 0.000 2.143 51 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 51 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 51 G C 0.188 175.278 174.900 0.317 0.000 0.991 51 G CA 0.063 45.307 45.100 0.240 0.000 0.689 51 G HN 0.868 nan 8.290 nan 0.000 0.522 52 G N -0.252 108.648 108.800 0.168 0.000 2.491 52 G HA2 0.771 4.731 3.960 -0.000 0.000 0.327 52 G HA3 0.771 4.731 3.960 -0.000 0.000 0.327 52 G C -1.501 173.428 174.900 0.049 0.000 1.189 52 G CA -0.740 44.406 45.100 0.076 0.000 0.956 52 G HN 0.274 nan 8.290 nan 0.000 0.491 53 P HA 0.093 nan 4.420 nan 0.000 0.265 53 P C -0.036 177.167 177.300 -0.162 0.000 1.193 53 P CA -0.017 63.042 63.100 -0.068 0.000 0.765 53 P CB 0.750 32.410 31.700 -0.066 0.000 0.823 54 L N 5.532 126.570 121.223 -0.307 0.000 2.453 54 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 54 L C -1.281 175.196 176.870 -0.655 0.000 1.182 54 L CA -1.421 53.035 54.840 -0.639 0.000 0.858 54 L CB 0.008 41.333 42.059 -1.223 0.000 1.120 54 L HN 0.304 nan 8.230 nan 0.000 0.474 55 P HA 0.135 nan 4.420 nan 0.000 0.228 55 P C -1.033 176.170 177.300 -0.163 0.000 1.764 55 P CA 0.102 63.022 63.100 -0.301 0.000 0.929 55 P CB -0.512 31.033 31.700 -0.258 0.000 1.675 56 F N -4.098 115.550 119.950 -0.503 0.000 2.799 56 F HA 0.612 5.139 4.527 -0.000 0.000 0.316 56 F C -0.331 175.138 175.800 -0.551 0.000 1.155 56 F CA -1.719 55.898 58.000 -0.638 0.000 0.916 56 F CB 0.111 38.334 39.000 -1.295 0.000 1.294 56 F HN -0.105 nan 8.300 nan 0.000 0.447 57 G N 1.735 110.334 108.800 -0.335 0.000 2.398 57 G HA2 0.088 4.048 3.960 -0.000 0.000 0.246 57 G HA3 0.088 4.048 3.960 -0.000 0.000 0.246 57 G C 0.358 175.048 174.900 -0.351 0.000 1.289 57 G CA -0.235 44.658 45.100 -0.344 0.000 0.869 57 G HN 1.006 nan 8.290 nan 0.000 0.543 58 W N 2.322 123.186 121.300 -0.727 0.000 2.321 58 W HA -0.229 4.430 4.660 -0.000 0.000 0.306 58 W C 1.846 178.168 176.519 -0.328 0.000 1.217 58 W CA 1.787 58.758 57.345 -0.624 0.000 1.257 58 W CB -0.092 28.877 29.460 -0.817 0.000 1.145 58 W HN 0.899 nan 8.180 nan 0.000 0.509 59 H N 0.402 119.469 119.070 -0.005 0.000 2.456 59 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 59 H C 2.099 177.566 175.328 0.232 0.000 1.079 59 H CA 2.406 58.531 56.048 0.129 0.000 1.322 59 H CB -0.794 28.931 29.762 -0.062 0.000 1.388 59 H HN 0.343 nan 8.280 nan 0.000 0.538 60 I N -1.274 119.387 120.570 0.152 0.000 2.423 60 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 60 I C 1.524 177.775 176.117 0.225 0.000 1.151 60 I CA 1.480 62.983 61.300 0.339 0.000 1.421 60 I CB -0.415 37.678 38.000 0.154 0.000 1.079 60 I HN 0.140 nan 8.210 nan 0.000 0.431 61 L N 0.036 121.153 121.223 -0.178 0.000 2.313 61 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 61 L C 2.677 179.296 176.870 -0.418 0.000 1.119 61 L CA 0.384 54.918 54.840 -0.510 0.000 0.809 61 L CB -0.605 40.904 42.059 -0.917 0.000 0.933 61 L HN 0.437 nan 8.230 nan 0.000 0.449 62 C N 0.858 120.172 119.300 0.023 0.000 2.393 62 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 62 C C 0.236 175.273 174.990 0.079 0.000 1.215 62 C CA 0.845 60.027 59.018 0.272 0.000 1.743 62 C CB -1.767 26.258 27.740 0.475 0.000 2.044 62 C HN 0.375 nan 8.230 nan 0.000 0.464 63 P HA -0.072 nan 4.420 nan 0.000 0.226 63 P C 1.389 178.628 177.300 -0.101 0.000 1.153 63 P CA 1.217 64.198 63.100 -0.198 0.000 0.777 63 P CB -0.249 31.223 31.700 -0.380 0.000 0.794 64 Q N -0.998 118.741 119.800 -0.101 0.000 2.137 64 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 64 Q C 0.969 177.033 176.000 0.107 0.000 0.960 64 Q CA 0.923 56.747 55.803 0.036 0.000 0.847 64 Q CB -0.971 27.695 28.738 -0.119 0.000 0.915 64 Q HN 0.289 nan 8.270 nan 0.000 0.448 70 K N 1.539 122.042 120.400 0.170 0.000 2.611 70 K HA 0.150 4.470 4.320 -0.000 0.000 0.193 70 K C 1.320 177.906 176.600 -0.024 0.000 1.026 70 K CA 0.547 56.849 56.287 0.025 0.000 1.063 70 K CB 0.047 32.457 32.500 -0.150 0.000 0.839 70 K HN 0.574 nan 8.250 nan 0.000 0.505 71 A N 0.452 123.248 122.820 -0.039 0.000 2.019 71 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 71 A C 1.034 178.497 177.584 -0.202 0.000 1.164 71 A CA 0.827 52.764 52.037 -0.168 0.000 0.644 71 A CB -0.451 18.366 19.000 -0.304 0.000 0.805 71 A HN 0.239 nan 8.150 nan 0.000 0.449 72 F N 0.388 120.341 119.950 0.005 0.000 2.871 72 F HA 0.354 4.881 4.527 -0.000 0.000 0.317 72 F C -0.233 175.588 175.800 0.035 0.000 1.193 72 F CA -0.118 57.904 58.000 0.037 0.000 1.311 72 F CB 0.356 39.372 39.000 0.026 0.000 1.380 72 F HN -0.162 nan 8.300 nan 0.000 0.557 73 V N -0.166 119.858 119.914 0.183 0.000 2.540 73 V HA 0.164 4.284 4.120 -0.000 0.000 0.302 73 V C -0.419 175.782 176.094 0.179 0.000 1.035 73 V CA -1.123 61.260 62.300 0.137 0.000 0.873 73 V CB 1.602 33.474 31.823 0.081 0.000 0.992 73 V HN 0.255 nan 8.190 nan 0.000 0.428 74 H N 3.872 122.967 119.070 0.041 0.000 2.899 74 H HA 0.377 4.933 4.556 -0.000 0.000 0.303 74 H C -0.586 174.702 175.328 -0.066 0.000 1.042 74 H CA 0.386 56.457 56.048 0.038 0.000 1.479 74 H CB 0.226 29.997 29.762 0.016 0.000 1.493 74 H HN 0.714 nan 8.280 nan 0.000 0.534 75 H N 6.009 124.708 119.070 -0.618 0.000 2.466 75 H HA 0.283 4.838 4.556 -0.000 0.000 0.338 75 H C -2.035 172.916 175.328 -0.629 0.000 1.091 75 H CA -2.047 53.705 56.048 -0.493 0.000 1.207 75 H CB 1.107 30.673 29.762 -0.326 0.000 1.466 75 H HN 0.676 nan 8.280 nan 0.000 0.493 76 P HA 0.017 nan 4.420 nan 0.000 0.272 76 P C 0.216 177.473 177.300 -0.071 0.000 1.230 76 P CA -0.359 62.670 63.100 -0.118 0.000 0.788 76 P CB 1.127 32.812 31.700 -0.023 0.000 0.949 77 D N 0.051 120.438 120.400 -0.021 0.000 2.221 77 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 77 D C 1.290 177.598 176.300 0.012 0.000 0.982 77 D CA 1.412 55.408 54.000 -0.007 0.000 0.857 77 D CB -0.624 40.187 40.800 0.018 0.000 0.934 77 D HN 0.644 nan 8.370 nan 0.000 0.475 78 N N -0.175 118.546 118.700 0.035 0.000 2.383 78 N HA 0.015 4.755 4.740 -0.000 0.000 0.192 78 N C 0.003 175.550 175.510 0.061 0.000 1.141 78 N CA -0.063 53.034 53.050 0.078 0.000 0.851 78 N CB 0.310 38.879 38.487 0.136 0.000 0.976 78 N HN 0.078 nan 8.380 nan 0.000 0.465 79 I N 1.504 122.052 120.570 -0.037 0.000 2.354 79 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 79 I C 0.092 176.176 176.117 -0.056 0.000 1.007 79 I CA -0.890 60.337 61.300 -0.122 0.000 1.167 79 I CB 0.969 38.769 38.000 -0.334 0.000 1.320 79 I HN 0.245 nan 8.210 nan 0.000 0.458 80 H N 6.203 125.203 119.070 -0.116 0.000 3.034 80 H HA -0.056 4.500 4.556 -0.000 0.000 0.324 80 H C -0.587 174.621 175.328 -0.199 0.000 1.015 80 H CA 0.709 56.690 56.048 -0.111 0.000 1.429 80 H CB 0.855 30.582 29.762 -0.058 0.000 1.429 80 H HN 0.515 nan 8.280 nan 0.000 0.585 81 D N 5.422 125.400 120.400 -0.703 0.000 2.564 81 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 81 D C 0.953 176.960 176.300 -0.489 0.000 1.149 81 D CA -0.234 53.305 54.000 -0.769 0.000 0.994 81 D CB -0.524 39.804 40.800 -0.787 0.000 1.029 81 D HN 0.622 nan 8.370 nan 0.000 0.517 82 Y N 2.574 122.665 120.300 -0.349 0.000 2.114 82 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 82 Y C 1.621 177.361 175.900 -0.267 0.000 1.165 82 Y CA 1.705 59.702 58.100 -0.171 0.000 1.148 82 Y CB 0.203 38.595 38.460 -0.113 0.000 0.972 82 Y HN 0.330 nan 8.280 nan 0.000 0.504 83 L N -0.177 120.818 121.223 -0.380 0.000 2.095 83 L HA -0.170 4.170 4.340 -0.000 0.000 0.204 83 L C 2.455 179.190 176.870 -0.225 0.000 1.080 83 L CA 1.275 55.783 54.840 -0.553 0.000 0.759 83 L CB -0.541 41.140 42.059 -0.631 0.000 0.914 83 L HN 0.124 nan 8.230 nan 0.000 0.439 84 K N -0.019 120.289 120.400 -0.154 0.000 2.063 84 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 84 K C 1.860 178.498 176.600 0.063 0.000 1.048 84 K CA 1.126 57.426 56.287 0.022 0.000 0.928 84 K CB -0.158 32.270 32.500 -0.119 0.000 0.713 84 K HN 0.105 nan 8.250 nan 0.000 0.442 85 L N 1.195 122.343 121.223 -0.125 0.000 2.465 85 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 85 L C 2.282 179.076 176.870 -0.126 0.000 1.145 85 L CA 1.382 56.159 54.840 -0.105 0.000 0.834 85 L CB -0.929 41.045 42.059 -0.140 0.000 0.944 85 L HN 0.171 nan 8.230 nan 0.000 0.451 86 S N -1.655 113.888 115.700 -0.262 0.000 2.474 86 S HA -0.046 4.423 4.470 -0.000 0.000 0.235 86 S C 0.790 175.176 174.600 -0.356 0.000 0.997 86 S CA -0.014 57.953 58.200 -0.388 0.000 0.949 86 S CB -0.534 62.314 63.200 -0.587 0.000 0.766 86 S HN 0.132 nan 8.310 nan 0.000 0.517 87 F N 2.639 122.592 119.950 0.005 0.000 2.371 87 F HA 0.418 4.945 4.527 -0.000 0.000 0.329 87 F C -0.989 174.820 175.800 0.015 0.000 1.107 87 F CA -2.271 55.762 58.000 0.054 0.000 1.137 87 F CB 0.581 39.646 39.000 0.109 0.000 1.214 87 F HN -0.088 nan 8.300 nan 0.000 0.536 88 P HA -0.079 nan 4.420 nan 0.000 0.225 88 P C 0.692 178.118 177.300 0.210 0.000 1.156 88 P CA 1.109 64.366 63.100 0.262 0.000 0.787 88 P CB 0.265 32.047 31.700 0.136 0.000 0.802 89 E N 0.444 120.674 120.200 0.050 0.000 2.058 89 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 89 E C 1.484 178.028 176.600 -0.093 0.000 0.997 89 E CA 1.600 57.990 56.400 -0.017 0.000 0.801 89 E CB -0.902 28.766 29.700 -0.053 0.000 0.746 89 E HN 0.376 nan 8.360 nan 0.000 0.450 90 G N -0.983 107.573 108.800 -0.406 0.000 2.500 90 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.209 90 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.209 90 G C -1.013 173.676 174.900 -0.352 0.000 1.283 90 G CA -0.459 44.197 45.100 -0.740 0.000 0.960 90 G HN 0.461 nan 8.290 nan 0.000 0.528 91 Y N -2.622 117.461 120.300 -0.362 0.000 2.713 91 Y HA 0.810 5.360 4.550 -0.000 0.000 0.335 91 Y C -0.024 175.832 175.900 -0.074 0.000 1.222 91 Y CA -0.329 57.655 58.100 -0.193 0.000 1.061 91 Y CB 1.022 39.366 38.460 -0.193 0.000 1.314 91 Y HN 1.546 nan 8.280 nan 0.000 0.453 92 T N -0.542 114.003 114.554 -0.015 0.000 2.908 92 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 92 T C -1.149 173.631 174.700 0.132 0.000 1.034 92 T CA -0.613 61.397 62.100 -0.151 0.000 1.010 92 T CB 1.862 70.666 68.868 -0.106 0.000 1.068 92 T HN 1.157 nan 8.240 nan 0.000 0.481 93 W N 1.320 122.588 121.300 -0.053 0.000 2.882 93 W HA 0.747 5.407 4.660 -0.000 0.000 0.345 93 W C -1.087 175.353 176.519 -0.132 0.000 1.125 93 W CA -1.067 56.232 57.345 -0.078 0.000 1.167 93 W CB 1.245 30.629 29.460 -0.127 0.000 1.431 93 W HN 0.974 nan 8.180 nan 0.000 0.543 94 E N 2.098 122.449 120.200 0.252 0.000 2.292 94 E HA 0.660 5.010 4.350 -0.000 0.000 0.272 94 E C -1.616 175.073 176.600 0.149 0.000 0.881 94 E CA -1.080 55.417 56.400 0.161 0.000 0.754 94 E CB 3.326 33.044 29.700 0.030 0.000 1.201 94 E HN 0.575 nan 8.360 nan 0.000 0.425 95 R N 1.534 122.141 120.500 0.179 0.000 2.673 95 R HA 0.415 4.754 4.340 -0.000 0.000 0.281 95 R C -1.400 174.919 176.300 0.032 0.000 0.991 95 R CA -0.422 55.714 56.100 0.061 0.000 0.896 95 R CB 2.125 32.460 30.300 0.058 0.000 1.201 95 R HN 0.792 nan 8.270 nan 0.000 0.457 96 S N 4.010 119.710 115.700 -0.000 0.000 2.532 96 S HA 0.629 5.099 4.470 -0.000 0.000 0.301 96 S C -0.309 174.290 174.600 -0.002 0.000 1.083 96 S CA -0.975 57.225 58.200 0.000 0.000 1.025 96 S CB 1.706 64.949 63.200 0.071 0.000 1.056 96 S HN 0.558 nan 8.310 nan 0.000 0.494 97 M N 2.939 122.507 119.600 -0.052 0.000 2.106 97 M HA 0.313 4.793 4.480 -0.000 0.000 0.288 97 M C -1.685 174.471 176.300 -0.239 0.000 0.941 97 M CA -0.365 54.857 55.300 -0.131 0.000 0.934 97 M CB 1.434 33.984 32.600 -0.082 0.000 1.551 97 M HN 0.753 nan 8.290 nan 0.000 0.437 98 H N 2.418 121.336 119.070 -0.254 0.000 2.594 98 H HA 0.494 5.050 4.556 -0.000 0.000 0.304 98 H C -1.042 174.108 175.328 -0.296 0.000 1.068 98 H CA 0.164 56.108 56.048 -0.173 0.000 1.308 98 H CB 0.649 30.351 29.762 -0.101 0.000 1.409 98 H HN 0.412 nan 8.280 nan 0.000 0.460 99 F N 0.925 120.852 119.950 -0.039 0.000 2.378 99 F HA 0.117 4.643 4.527 -0.000 0.000 0.325 99 F C 1.903 177.644 175.800 -0.100 0.000 1.097 99 F CA -0.541 57.369 58.000 -0.150 0.000 1.079 99 F CB 1.032 39.919 39.000 -0.189 0.000 1.240 99 F HN 0.650 nan 8.300 nan 0.000 0.519 100 E N -0.319 119.911 120.200 0.050 0.000 2.265 100 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 100 E C 0.389 177.075 176.600 0.143 0.000 0.996 100 E CA 1.485 57.937 56.400 0.086 0.000 0.832 100 E CB -0.421 29.328 29.700 0.082 0.000 0.756 100 E HN 0.655 nan 8.360 nan 0.000 0.491 101 D N -0.519 120.018 120.400 0.228 0.000 2.388 101 D HA 0.148 4.787 4.640 -0.000 0.000 0.221 101 D C 1.221 177.561 176.300 0.066 0.000 1.133 101 D CA 0.229 54.332 54.000 0.173 0.000 0.831 101 D CB 0.513 41.455 40.800 0.237 0.000 0.962 101 D HN 0.321 nan 8.370 nan 0.000 0.502 102 G N -0.620 108.199 108.800 0.031 0.000 2.213 102 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 102 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 102 G C 0.740 175.515 174.900 -0.208 0.000 0.991 102 G CA -0.112 44.959 45.100 -0.049 0.000 0.629 102 G HN 0.787 nan 8.290 nan 0.000 0.517 103 G N -0.134 108.426 108.800 -0.399 0.000 2.414 103 G HA2 0.554 4.514 3.960 -0.000 0.000 0.236 103 G HA3 0.554 4.514 3.960 -0.000 0.000 0.236 103 G C -0.442 174.099 174.900 -0.599 0.000 1.293 103 G CA 0.719 45.096 45.100 -1.206 0.000 0.869 103 G HN 1.318 nan 8.290 nan 0.000 0.556 104 L N 2.177 123.079 121.223 -0.535 0.000 2.438 104 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 104 L C -0.733 176.146 176.870 0.014 0.000 0.972 104 L CA -0.841 53.866 54.840 -0.220 0.000 0.831 104 L CB 1.660 43.513 42.059 -0.344 0.000 1.273 104 L HN 0.524 nan 8.230 nan 0.000 0.405 105 C N 3.203 122.565 119.300 0.104 0.000 2.417 105 C HA 0.749 5.209 4.460 -0.000 0.000 0.324 105 C C -0.300 174.616 174.990 -0.124 0.000 1.240 105 C CA -0.754 58.262 59.018 -0.002 0.000 1.632 105 C CB 0.704 28.573 27.740 0.215 0.000 2.241 105 C HN 0.893 nan 8.230 nan 0.000 0.499 106 C N 3.685 122.845 119.300 -0.233 0.000 2.369 106 C HA 0.803 5.263 4.460 -0.000 0.000 0.322 106 C C -0.480 174.412 174.990 -0.164 0.000 1.258 106 C CA -0.320 58.608 59.018 -0.151 0.000 1.487 106 C CB -0.603 27.058 27.740 -0.132 0.000 2.165 106 C HN 0.753 nan 8.230 nan 0.000 0.483 107 I N 3.097 123.660 120.570 -0.011 0.000 2.686 107 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 107 I C 0.184 176.332 176.117 0.051 0.000 1.114 107 I CA -0.106 61.237 61.300 0.072 0.000 1.038 107 I CB 2.382 40.569 38.000 0.312 0.000 1.238 107 I HN 0.675 nan 8.210 nan 0.000 0.420 108 T N 0.608 115.065 114.554 -0.162 0.000 2.906 108 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 108 T C -0.926 173.307 174.700 -0.777 0.000 1.061 108 T CA -0.805 61.053 62.100 -0.404 0.000 1.000 108 T CB 2.057 70.785 68.868 -0.233 0.000 1.103 108 T HN 0.497 nan 8.240 nan 0.000 0.486 109 N N 0.833 118.809 118.700 -1.206 0.000 2.336 109 N HA 0.350 5.090 4.740 -0.000 0.000 0.290 109 N C -2.266 172.785 175.510 -0.765 0.000 1.058 109 N CA -0.489 51.901 53.050 -1.100 0.000 0.865 109 N CB 2.386 39.827 38.487 -1.744 0.000 1.581 109 N HN 0.808 nan 8.380 nan 0.000 0.480 110 D N 3.573 123.721 120.400 -0.420 0.000 2.381 110 D HA 0.381 5.021 4.640 -0.000 0.000 0.235 110 D C -0.623 175.563 176.300 -0.191 0.000 1.068 110 D CA -0.253 53.577 54.000 -0.283 0.000 0.832 110 D CB 0.731 41.444 40.800 -0.146 0.000 1.101 110 D HN 0.523 nan 8.370 nan 0.000 0.515 111 I N 2.886 123.297 120.570 -0.265 0.000 2.339 111 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 111 I C 0.561 176.794 176.117 0.193 0.000 0.994 111 I CA -0.417 60.868 61.300 -0.025 0.000 1.191 111 I CB 1.625 39.485 38.000 -0.233 0.000 1.343 111 I HN 0.290 nan 8.210 nan 0.000 0.458 112 S N 6.521 122.455 115.700 0.390 0.000 2.715 112 S HA 0.872 5.342 4.470 -0.000 0.000 0.307 112 S C -0.955 174.010 174.600 0.608 0.000 1.119 112 S CA -0.841 57.621 58.200 0.437 0.000 0.937 112 S CB 2.409 65.753 63.200 0.241 0.000 1.150 112 S HN 0.448 nan 8.310 nan 0.000 0.521 113 L N 0.578 122.083 121.223 0.469 0.000 2.436 113 L HA 0.763 5.103 4.340 -0.000 0.000 0.268 113 L C -1.296 175.697 176.870 0.205 0.000 0.974 113 L CA 0.179 55.191 54.840 0.287 0.000 0.826 113 L CB 2.053 44.187 42.059 0.125 0.000 1.291 113 L HN 0.946 nan 8.230 nan 0.000 0.406 114 T N 3.839 118.523 114.554 0.217 0.000 2.881 114 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 114 T C 0.329 175.075 174.700 0.077 0.000 1.000 114 T CA 0.059 62.243 62.100 0.140 0.000 0.978 114 T CB 1.508 70.466 68.868 0.150 0.000 0.997 114 T HN 1.230 nan 8.240 nan 0.000 0.443 115 G N 4.000 112.808 108.800 0.014 0.000 2.622 115 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.307 115 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.307 115 G C 0.506 175.345 174.900 -0.101 0.000 1.226 115 G CA 0.622 45.706 45.100 -0.026 0.000 0.997 115 G HN 0.996 nan 8.290 nan 0.000 0.551 116 N N 0.244 118.872 118.700 -0.120 0.000 2.273 116 N HA 0.279 5.019 4.740 -0.000 0.000 0.231 116 N C -0.091 175.247 175.510 -0.287 0.000 1.134 116 N CA 0.620 53.539 53.050 -0.218 0.000 0.856 116 N CB -0.029 38.374 38.487 -0.140 0.000 1.068 116 N HN 0.772 nan 8.380 nan 0.000 0.510 117 C N 1.260 120.410 119.300 -0.249 0.000 2.281 117 C HA 0.556 5.016 4.460 -0.000 0.000 0.323 117 C C -0.267 174.516 174.990 -0.344 0.000 1.270 117 C CA -1.042 57.791 59.018 -0.309 0.000 1.559 117 C CB -1.467 26.083 27.740 -0.317 0.000 2.239 117 C HN 0.338 nan 8.230 nan 0.000 0.488 118 F N 4.669 124.513 119.950 -0.177 0.000 2.484 118 F HA 0.343 4.870 4.527 -0.000 0.000 0.360 118 F C 0.076 175.714 175.800 -0.270 0.000 1.101 118 F CA 0.107 58.082 58.000 -0.042 0.000 1.251 118 F CB 0.527 39.629 39.000 0.169 0.000 1.132 118 F HN 0.526 nan 8.300 nan 0.000 0.570 119 Y N 2.462 122.973 120.300 0.350 0.000 2.328 119 Y HA 0.374 4.924 4.550 -0.000 0.000 0.336 119 Y C -0.746 175.395 175.900 0.402 0.000 0.960 119 Y CA -1.097 57.137 58.100 0.222 0.000 1.134 119 Y CB 0.928 39.479 38.460 0.153 0.000 1.166 119 Y HN 0.426 nan 8.280 nan 0.000 0.464 120 Y N 1.882 122.326 120.300 0.239 0.000 2.331 120 Y HA 0.274 4.823 4.550 -0.000 0.000 0.338 120 Y C -0.353 175.627 175.900 0.134 0.000 0.992 120 Y CA -1.263 56.921 58.100 0.141 0.000 1.121 120 Y CB 1.668 40.214 38.460 0.143 0.000 1.184 120 Y HN 0.500 nan 8.280 nan 0.000 0.469 121 D N 4.910 125.431 120.400 0.201 0.000 2.472 121 D HA 0.356 4.996 4.640 -0.000 0.000 0.234 121 D C -0.951 175.361 176.300 0.019 0.000 1.088 121 D CA -0.173 53.910 54.000 0.138 0.000 0.882 121 D CB 0.293 41.143 40.800 0.084 0.000 1.037 121 D HN 0.408 nan 8.370 nan 0.000 0.520 122 I N 3.211 123.815 120.570 0.056 0.000 2.359 122 I HA 0.331 4.501 4.170 -0.000 0.000 0.294 122 I C 0.269 176.369 176.117 -0.028 0.000 0.987 122 I CA -0.803 60.469 61.300 -0.047 0.000 1.225 122 I CB 1.310 39.322 38.000 0.021 0.000 1.366 122 I HN -0.091 nan 8.210 nan 0.000 0.466 123 K N 6.483 126.848 120.400 -0.059 0.000 2.413 123 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 123 K C -1.284 175.337 176.600 0.036 0.000 0.946 123 K CA -0.581 55.697 56.287 -0.015 0.000 0.823 123 K CB 2.424 34.902 32.500 -0.035 0.000 1.109 123 K HN 0.423 nan 8.250 nan 0.000 0.427 124 F N 1.172 121.058 119.950 -0.106 0.000 2.507 124 F HA 0.441 4.968 4.527 -0.000 0.000 0.325 124 F C -0.732 175.054 175.800 -0.024 0.000 1.116 124 F CA -0.293 57.675 58.000 -0.053 0.000 0.930 124 F CB 1.904 40.874 39.000 -0.049 0.000 1.146 124 F HN 0.301 nan 8.300 nan 0.000 0.447 125 T N 4.471 118.629 114.554 -0.659 0.000 2.881 125 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 125 T C -0.387 173.894 174.700 -0.699 0.000 0.990 125 T CA -0.746 61.094 62.100 -0.434 0.000 0.976 125 T CB 1.332 70.069 68.868 -0.218 0.000 0.970 125 T HN 0.901 nan 8.240 nan 0.000 0.438 126 G N 2.908 111.517 108.800 -0.318 0.000 2.544 126 G HA2 0.687 4.647 3.960 -0.000 0.000 0.313 126 G HA3 0.687 4.647 3.960 -0.000 0.000 0.313 126 G C -1.057 173.795 174.900 -0.080 0.000 1.316 126 G CA -0.763 44.307 45.100 -0.049 0.000 0.944 126 G HN 0.714 nan 8.290 nan 0.000 0.489 127 L N 0.142 121.375 121.223 0.017 0.000 2.376 127 L HA 0.820 5.160 4.340 -0.000 0.000 0.258 127 L C 0.227 177.002 176.870 -0.159 0.000 1.013 127 L CA -1.252 53.531 54.840 -0.095 0.000 0.822 127 L CB 1.881 43.876 42.059 -0.106 0.000 1.388 127 L HN 0.478 nan 8.230 nan 0.000 0.413 128 N N -0.504 118.108 118.700 -0.147 0.000 2.741 128 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 128 N C -1.103 174.276 175.510 -0.219 0.000 1.115 128 N CA 0.795 53.747 53.050 -0.163 0.000 0.724 128 N CB -1.339 37.045 38.487 -0.171 0.000 1.090 128 N HN 0.628 nan 8.380 nan 0.000 0.558 129 F N 1.161 120.998 119.950 -0.187 0.000 2.438 129 F HA 0.352 4.879 4.527 -0.000 0.000 0.356 129 F C -1.273 174.501 175.800 -0.044 0.000 1.099 129 F CA -1.520 56.422 58.000 -0.098 0.000 1.185 129 F CB 0.634 39.568 39.000 -0.110 0.000 1.115 129 F HN -0.005 nan 8.300 nan 0.000 0.526 130 P HA 0.069 nan 4.420 nan 0.000 0.271 130 P C -2.178 175.180 177.300 0.097 0.000 1.218 130 P CA -1.387 61.761 63.100 0.080 0.000 0.780 130 P CB 0.525 32.258 31.700 0.055 0.000 0.901 131 P HA -0.081 nan 4.420 nan 0.000 0.221 131 P C 0.488 177.812 177.300 0.039 0.000 1.150 131 P CA 1.380 64.517 63.100 0.063 0.000 0.800 131 P CB 0.009 31.736 31.700 0.046 0.000 0.787 132 N N -0.620 118.095 118.700 0.025 0.000 2.230 132 N HA 0.158 4.898 4.740 -0.000 0.000 0.202 132 N C 1.006 176.504 175.510 -0.020 0.000 1.119 132 N CA -0.289 52.762 53.050 0.002 0.000 0.851 132 N CB 0.202 38.690 38.487 0.001 0.000 0.990 132 N HN 0.086 nan 8.380 nan 0.000 0.497 133 G N 1.372 110.164 108.800 -0.012 0.000 2.606 133 G HA2 0.092 4.052 3.960 -0.000 0.000 0.252 133 G HA3 0.092 4.052 3.960 -0.000 0.000 0.252 133 G C -1.286 173.513 174.900 -0.168 0.000 1.206 133 G CA -0.921 44.132 45.100 -0.079 0.000 0.861 133 G HN -0.041 nan 8.290 nan 0.000 0.561 134 P HA -0.088 nan 4.420 nan 0.000 0.222 134 P C 1.829 178.937 177.300 -0.320 0.000 1.147 134 P CA 0.511 63.396 63.100 -0.358 0.000 0.790 134 P CB 0.184 31.577 31.700 -0.511 0.000 0.780 135 V N 0.323 120.038 119.914 -0.333 0.000 2.255 135 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 135 V C 2.816 178.806 176.094 -0.172 0.000 1.038 135 V CA 1.631 63.777 62.300 -0.256 0.000 1.008 135 V CB -1.271 30.366 31.823 -0.310 0.000 0.645 135 V HN -0.075 nan 8.190 nan 0.000 0.449 136 V N -0.263 119.629 119.914 -0.037 0.000 2.392 136 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 136 V C 2.386 178.453 176.094 -0.045 0.000 1.059 136 V CA 1.687 64.003 62.300 0.027 0.000 1.051 136 V CB -0.668 31.236 31.823 0.136 0.000 0.658 136 V HN 0.550 nan 8.190 nan 0.000 0.455 137 Q N -0.318 119.439 119.800 -0.072 0.000 2.482 137 Q HA 0.019 4.359 4.340 -0.000 0.000 0.209 137 Q C 0.602 176.536 176.000 -0.110 0.000 0.961 137 Q CA 0.105 55.860 55.803 -0.081 0.000 0.945 137 Q CB -0.084 28.608 28.738 -0.076 0.000 1.012 137 Q HN 0.663 nan 8.270 nan 0.000 0.515 138 K N 0.381 120.694 120.400 -0.145 0.000 3.096 138 K HA -0.165 4.155 4.320 -0.000 0.000 0.266 138 K C 0.432 176.951 176.600 -0.135 0.000 1.043 138 K CA 0.301 56.489 56.287 -0.166 0.000 0.758 138 K CB -0.475 31.923 32.500 -0.169 0.000 1.260 138 K HN -0.007 nan 8.250 nan 0.000 0.481 139 K N -0.185 120.128 120.400 -0.146 0.000 2.353 139 K HA 0.016 4.335 4.320 -0.000 0.000 0.195 139 K C 0.823 177.328 176.600 -0.157 0.000 1.031 139 K CA 0.803 57.010 56.287 -0.135 0.000 1.079 139 K CB 0.500 32.918 32.500 -0.138 0.000 0.857 139 K HN 0.553 nan 8.250 nan 0.000 0.535 140 T N -0.029 114.418 114.554 -0.178 0.000 2.926 140 T HA 0.133 4.483 4.350 -0.000 0.000 0.307 140 T C 1.067 175.551 174.700 -0.359 0.000 1.059 140 T CA 0.063 62.018 62.100 -0.241 0.000 1.122 140 T CB 1.105 69.846 68.868 -0.211 0.000 0.972 140 T HN 0.200 nan 8.240 nan 0.000 0.545 141 T N -1.399 112.840 114.554 -0.525 0.000 3.058 141 T HA 0.610 4.960 4.350 -0.000 0.000 0.278 141 T C 0.869 175.196 174.700 -0.622 0.000 0.974 141 T CA 0.097 61.910 62.100 -0.478 0.000 0.893 141 T CB 0.022 68.779 68.868 -0.185 0.000 1.138 141 T HN 1.556 nan 8.240 nan 0.000 0.529 142 G N 0.028 108.335 108.800 -0.823 0.000 2.362 142 G HA2 0.344 4.303 3.960 -0.000 0.000 0.288 142 G HA3 0.344 4.303 3.960 -0.000 0.000 0.288 142 G C -2.258 172.521 174.900 -0.202 0.000 1.305 142 G CA -1.151 43.758 45.100 -0.318 0.000 0.910 142 G HN 0.239 nan 8.290 nan 0.000 0.518 143 W N 0.841 122.189 121.300 0.081 0.000 2.689 143 W HA 0.652 5.312 4.660 -0.000 0.000 0.340 143 W C 0.397 177.017 176.519 0.169 0.000 1.060 143 W CA -0.625 56.775 57.345 0.093 0.000 1.218 143 W CB 1.464 30.965 29.460 0.068 0.000 1.410 143 W HN 0.425 nan 8.180 nan 0.000 0.528 144 E N 2.312 122.800 120.200 0.479 0.000 2.422 144 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 144 E C -1.989 174.864 176.600 0.423 0.000 1.108 144 E CA -1.332 55.306 56.400 0.396 0.000 0.943 144 E CB -0.239 29.669 29.700 0.346 0.000 0.961 144 E HN -0.033 nan 8.360 nan 0.000 0.443 145 P HA -0.041 nan 4.420 nan 0.000 0.269 145 P C -0.522 176.814 177.300 0.059 0.000 1.217 145 P CA 0.276 63.467 63.100 0.153 0.000 0.783 145 P CB 0.572 32.328 31.700 0.093 0.000 0.898 146 S N -0.467 115.177 115.700 -0.093 0.000 2.661 146 S HA 0.756 5.225 4.470 -0.000 0.000 0.285 146 S C -1.034 173.451 174.600 -0.191 0.000 1.138 146 S CA -0.605 57.422 58.200 -0.288 0.000 0.855 146 S CB 1.360 64.043 63.200 -0.861 0.000 1.136 146 S HN 0.252 nan 8.310 nan 0.000 0.484 147 T N 1.341 115.789 114.554 -0.176 0.000 2.890 147 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 147 T C -1.205 173.452 174.700 -0.072 0.000 0.993 147 T CA -0.461 61.585 62.100 -0.091 0.000 0.979 147 T CB 1.301 70.128 68.868 -0.067 0.000 0.967 147 T HN 0.730 nan 8.240 nan 0.000 0.441 148 E N 2.774 122.927 120.200 -0.079 0.000 2.197 148 E HA 0.345 4.695 4.350 -0.000 0.000 0.281 148 E C -0.236 176.276 176.600 -0.147 0.000 0.995 148 E CA -0.921 55.405 56.400 -0.124 0.000 0.808 148 E CB 0.835 30.435 29.700 -0.167 0.000 1.093 148 E HN 0.292 nan 8.360 nan 0.000 0.394 149 R N 5.039 125.406 120.500 -0.222 0.000 2.254 149 R HA 0.332 4.671 4.340 -0.000 0.000 0.318 149 R C -1.385 174.579 176.300 -0.561 0.000 1.031 149 R CA -0.377 55.373 56.100 -0.583 0.000 0.905 149 R CB 0.154 30.187 30.300 -0.445 0.000 1.050 149 R HN 0.532 nan 8.270 nan 0.000 0.456 150 L N 5.747 126.477 121.223 -0.821 0.000 2.362 150 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 150 L C -1.047 175.492 176.870 -0.552 0.000 1.002 150 L CA -0.957 53.487 54.840 -0.661 0.000 0.818 150 L CB 1.790 43.339 42.059 -0.851 0.000 1.298 150 L HN 0.633 nan 8.230 nan 0.000 0.420 151 Y N 1.236 121.293 120.300 -0.405 0.000 2.581 151 Y HA 0.804 5.354 4.550 -0.000 0.000 0.337 151 Y C -3.114 172.711 175.900 -0.126 0.000 1.108 151 Y CA -2.916 55.059 58.100 -0.209 0.000 1.033 151 Y CB 1.122 39.538 38.460 -0.074 0.000 1.318 151 Y HN 0.271 nan 8.280 nan 0.000 0.459 152 P HA 0.460 nan 4.420 nan 0.000 0.282 152 P C -1.227 176.051 177.300 -0.035 0.000 1.249 152 P CA -0.349 62.676 63.100 -0.124 0.000 0.806 152 P CB 1.967 33.628 31.700 -0.066 0.000 0.984 153 R N 1.837 122.273 120.500 -0.108 0.000 2.542 153 R HA 0.256 4.596 4.340 -0.000 0.000 0.284 153 R C -0.906 175.368 176.300 -0.044 0.000 1.167 153 R CA -0.046 56.040 56.100 -0.023 0.000 1.000 153 R CB -0.301 29.990 30.300 -0.014 0.000 1.229 153 R HN 0.415 nan 8.270 nan 0.000 0.416 154 D N 3.845 124.237 120.400 -0.013 0.000 2.772 154 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 154 D C 0.619 176.913 176.300 -0.010 0.000 1.143 154 D CA 2.107 56.103 54.000 -0.006 0.000 0.700 154 D CB -1.031 39.770 40.800 0.000 0.000 1.076 154 D HN 1.178 nan 8.370 nan 0.000 0.430 155 G N -1.824 106.959 108.800 -0.029 0.000 2.189 155 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 155 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 155 G C 0.503 175.387 174.900 -0.026 0.000 0.975 155 G CA 1.268 46.362 45.100 -0.010 0.000 0.644 155 G HN 1.250 nan 8.290 nan 0.000 0.537 156 V N -2.888 116.966 119.914 -0.100 0.000 3.103 156 V HA 0.930 5.050 4.120 -0.000 0.000 0.318 156 V C 0.031 175.919 176.094 -0.343 0.000 1.114 156 V CA -1.685 60.534 62.300 -0.135 0.000 1.020 156 V CB 2.124 33.956 31.823 0.015 0.000 1.085 156 V HN 0.547 nan 8.190 nan 0.000 0.446 157 L N 2.003 123.033 121.223 -0.322 0.000 2.307 157 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 157 L C -0.506 176.286 176.870 -0.129 0.000 1.023 157 L CA -0.330 54.324 54.840 -0.310 0.000 0.810 157 L CB 1.067 42.927 42.059 -0.333 0.000 1.231 157 L HN 0.657 nan 8.230 nan 0.000 0.423 158 I N 3.934 124.276 120.570 -0.381 0.000 2.378 158 I HA 0.598 4.768 4.170 -0.000 0.000 0.291 158 I C 0.372 176.270 176.117 -0.365 0.000 0.992 158 I CA -0.464 60.584 61.300 -0.420 0.000 1.154 158 I CB 1.788 39.336 38.000 -0.753 0.000 1.315 158 I HN 0.697 nan 8.210 nan 0.000 0.448 159 G N 4.545 113.256 108.800 -0.147 0.000 2.495 159 G HA2 0.593 4.553 3.960 -0.000 0.000 0.318 159 G HA3 0.593 4.553 3.960 -0.000 0.000 0.318 159 G C -1.450 173.366 174.900 -0.141 0.000 1.257 159 G CA -0.370 44.651 45.100 -0.132 0.000 0.962 159 G HN 0.507 nan 8.290 nan 0.000 0.483 160 D N 0.925 121.233 120.400 -0.153 0.000 2.780 160 D HA 0.469 5.109 4.640 -0.000 0.000 0.242 160 D C -0.523 175.655 176.300 -0.204 0.000 1.135 160 D CA -0.060 53.838 54.000 -0.170 0.000 0.859 160 D CB 2.761 43.474 40.800 -0.145 0.000 1.530 160 D HN 0.255 nan 8.370 nan 0.000 0.493 161 I N 1.363 121.793 120.570 -0.232 0.000 2.498 161 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 161 I C -0.418 175.545 176.117 -0.256 0.000 1.032 161 I CA -0.821 60.352 61.300 -0.212 0.000 1.073 161 I CB 2.207 40.097 38.000 -0.184 0.000 1.251 161 I HN 0.171 nan 8.210 nan 0.000 0.426 162 H N 5.124 124.181 119.070 -0.021 0.000 2.741 162 H HA 0.374 4.930 4.556 -0.000 0.000 0.282 162 H C -0.690 174.674 175.328 0.060 0.000 1.122 162 H CA -0.005 56.051 56.048 0.013 0.000 1.293 162 H CB 0.339 30.103 29.762 0.002 0.000 1.415 162 H HN 0.453 nan 8.280 nan 0.000 0.472 163 H N 1.711 120.864 119.070 0.137 0.000 2.771 163 H HA 0.775 5.331 4.556 -0.000 0.000 0.344 163 H C -1.010 174.457 175.328 0.232 0.000 1.260 163 H CA -0.908 55.252 56.048 0.187 0.000 1.276 163 H CB 2.063 31.953 29.762 0.213 0.000 1.881 163 H HN 0.685 nan 8.280 nan 0.000 0.615 164 A N 1.693 124.879 122.820 0.610 0.000 2.565 164 A HA 0.436 4.756 4.320 -0.000 0.000 0.298 164 A C -1.623 176.072 177.584 0.183 0.000 1.062 164 A CA -0.631 51.589 52.037 0.304 0.000 0.723 164 A CB 0.672 19.820 19.000 0.246 0.000 1.282 164 A HN 0.456 nan 8.150 nan 0.000 0.400 165 L N 1.911 123.090 121.223 -0.074 0.000 2.350 165 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 165 L C 1.148 178.010 176.870 -0.013 0.000 1.099 165 L CA -0.366 54.300 54.840 -0.289 0.000 0.808 165 L CB 1.717 43.528 42.059 -0.415 0.000 1.149 165 L HN 0.870 nan 8.230 nan 0.000 0.442 166 T N 0.176 114.682 114.554 -0.081 0.000 2.910 166 T HA 0.537 4.887 4.350 -0.000 0.000 0.293 166 T C -0.119 174.474 174.700 -0.177 0.000 1.015 166 T CA -0.800 61.221 62.100 -0.132 0.000 1.094 166 T CB 1.376 70.179 68.868 -0.108 0.000 0.968 166 T HN 0.437 nan 8.240 nan 0.000 0.521 167 V N -0.611 119.198 119.914 -0.176 0.000 2.960 167 V HA 0.531 4.651 4.120 -0.000 0.000 0.315 167 V C 1.097 177.113 176.094 -0.131 0.000 1.087 167 V CA -0.939 61.270 62.300 -0.150 0.000 0.982 167 V CB 1.441 33.193 31.823 -0.119 0.000 1.039 167 V HN 0.825 nan 8.190 nan 0.000 0.437 168 E N 2.849 122.983 120.200 -0.110 0.000 2.108 168 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 168 E C 2.020 178.581 176.600 -0.065 0.000 1.022 168 E CA 2.157 58.510 56.400 -0.079 0.000 0.823 168 E CB -0.997 28.664 29.700 -0.065 0.000 0.744 168 E HN 1.293 nan 8.360 nan 0.000 0.456 169 G N -0.383 108.379 108.800 -0.063 0.000 2.776 169 G HA2 0.314 4.274 3.960 -0.000 0.000 0.209 169 G HA3 0.314 4.274 3.960 -0.000 0.000 0.209 169 G C 0.816 175.685 174.900 -0.052 0.000 1.145 169 G CA 0.456 45.528 45.100 -0.048 0.000 0.791 169 G HN 0.832 nan 8.290 nan 0.000 0.530 170 G N -1.977 106.777 108.800 -0.077 0.000 2.730 170 G HA2 0.511 4.471 3.960 -0.000 0.000 0.686 170 G HA3 0.511 4.471 3.960 -0.000 0.000 0.686 170 G C 0.272 175.094 174.900 -0.130 0.000 1.343 170 G CA -0.046 44.994 45.100 -0.101 0.000 0.826 170 G HN 2.216 nan 8.290 nan 0.000 0.582 171 G N -0.399 108.267 108.800 -0.222 0.000 2.555 171 G HA2 0.514 4.474 3.960 -0.000 0.000 0.686 171 G HA3 0.514 4.474 3.960 -0.000 0.000 0.686 171 G C -0.791 173.866 174.900 -0.404 0.000 1.275 171 G CA 0.412 45.394 45.100 -0.196 0.000 0.871 171 G HN 1.988 nan 8.290 nan 0.000 0.603 172 H N -1.571 117.541 119.070 0.071 0.000 2.821 172 H HA 0.672 5.228 4.556 -0.000 0.000 0.373 172 H C -1.085 174.351 175.328 0.179 0.000 1.165 172 H CA -0.501 55.607 56.048 0.101 0.000 1.154 172 H CB 2.158 31.977 29.762 0.094 0.000 1.765 172 H HN 0.722 nan 8.280 nan 0.000 0.549 173 Y N 1.410 121.803 120.300 0.155 0.000 2.363 173 Y HA 0.626 5.176 4.550 -0.000 0.000 0.325 173 Y C -0.931 175.096 175.900 0.211 0.000 0.984 173 Y CA -0.976 57.210 58.100 0.142 0.000 1.248 173 Y CB 0.515 39.014 38.460 0.065 0.000 1.116 173 Y HN 0.839 nan 8.280 nan 0.000 0.470 174 A N 4.399 127.224 122.820 0.009 0.000 2.322 174 A HA 0.692 5.012 4.320 -0.000 0.000 0.269 174 A C -0.582 176.926 177.584 -0.127 0.000 1.094 174 A CA 0.039 52.077 52.037 0.001 0.000 0.807 174 A CB 0.046 19.072 19.000 0.042 0.000 1.047 174 A HN 1.091 nan 8.150 nan 0.000 0.487 175 C N 0.542 119.800 119.300 -0.070 0.000 3.082 175 C HA 0.755 5.215 4.460 -0.000 0.000 0.324 175 C C -1.245 173.707 174.990 -0.063 0.000 1.210 175 C CA -0.834 58.023 59.018 -0.269 0.000 1.366 175 C CB 1.191 28.417 27.740 -0.858 0.000 1.756 175 C HN 0.864 nan 8.230 nan 0.000 0.485 176 D N 2.119 122.462 120.400 -0.096 0.000 2.349 176 D HA 0.616 5.256 4.640 -0.000 0.000 0.232 176 D C -0.573 175.667 176.300 -0.100 0.000 1.071 176 D CA -0.259 53.710 54.000 -0.052 0.000 0.832 176 D CB 0.845 41.643 40.800 -0.004 0.000 1.086 176 D HN 0.664 nan 8.370 nan 0.000 0.504 177 I N 3.342 123.839 120.570 -0.123 0.000 2.354 177 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 177 I C 0.324 176.361 176.117 -0.132 0.000 0.989 177 I CA -0.852 60.382 61.300 -0.110 0.000 1.188 177 I CB 1.634 39.575 38.000 -0.099 0.000 1.342 177 I HN 0.132 nan 8.210 nan 0.000 0.457 178 K N 4.991 125.331 120.400 -0.101 0.000 2.292 178 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 178 K C -1.205 175.301 176.600 -0.157 0.000 0.940 178 K CA -0.337 55.879 56.287 -0.120 0.000 0.811 178 K CB 1.682 34.135 32.500 -0.079 0.000 1.120 178 K HN 0.587 nan 8.250 nan 0.000 0.428 179 T N 2.388 116.800 114.554 -0.237 0.000 2.824 179 T HA 0.339 4.689 4.350 -0.000 0.000 0.282 179 T C -0.906 173.535 174.700 -0.432 0.000 0.993 179 T CA -0.648 61.209 62.100 -0.405 0.000 0.967 179 T CB 1.648 70.087 68.868 -0.716 0.000 0.960 179 T HN 0.256 nan 8.240 nan 0.000 0.441 180 V N 3.768 123.476 119.914 -0.343 0.000 2.417 180 V HA 0.441 4.560 4.120 -0.000 0.000 0.291 180 V C -1.247 174.745 176.094 -0.170 0.000 1.024 180 V CA -0.878 61.298 62.300 -0.208 0.000 0.861 180 V CB 0.742 32.514 31.823 -0.087 0.000 0.985 180 V HN 0.831 nan 8.190 nan 0.000 0.436 181 Y N 4.136 124.498 120.300 0.103 0.000 2.328 181 Y HA 0.650 5.200 4.550 -0.000 0.000 0.337 181 Y C 0.556 176.634 175.900 0.296 0.000 0.966 181 Y CA -0.753 57.503 58.100 0.260 0.000 1.136 181 Y CB 1.470 40.045 38.460 0.191 0.000 1.170 181 Y HN 0.444 nan 8.280 nan 0.000 0.470 182 R N 2.329 123.095 120.500 0.444 0.000 2.371 182 R HA 0.653 4.992 4.340 -0.000 0.000 0.312 182 R C -0.581 175.860 176.300 0.235 0.000 0.980 182 R CA -0.875 55.411 56.100 0.311 0.000 0.867 182 R CB 1.532 31.936 30.300 0.173 0.000 1.163 182 R HN 0.786 nan 8.270 nan 0.000 0.492 183 A N 2.632 125.518 122.820 0.109 0.000 2.511 183 A HA 0.044 4.364 4.320 -0.000 0.000 0.242 183 A C 0.807 178.378 177.584 -0.022 0.000 1.069 183 A CA 0.047 52.010 52.037 -0.123 0.000 0.763 183 A CB 0.372 19.143 19.000 -0.381 0.000 1.001 183 A HN 0.813 nan 8.150 nan 0.000 0.498 184 K N 0.353 120.722 120.400 -0.052 0.000 2.148 184 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 184 K C 0.294 176.875 176.600 -0.032 0.000 1.050 184 K CA 1.173 57.439 56.287 -0.034 0.000 0.942 184 K CB -0.016 32.454 32.500 -0.049 0.000 0.724 184 K HN 0.488 nan 8.250 nan 0.000 0.446 185 K N 0.563 120.930 120.400 -0.054 0.000 2.244 185 K HA 0.318 4.638 4.320 -0.000 0.000 0.260 185 K C -1.302 175.284 176.600 -0.023 0.000 0.951 185 K CA -0.484 55.782 56.287 -0.034 0.000 0.826 185 K CB 1.617 34.094 32.500 -0.038 0.000 1.108 185 K HN 0.068 nan 8.250 nan 0.000 0.433 186 A N 2.928 125.752 122.820 0.007 0.000 2.573 186 A HA 0.312 4.632 4.320 -0.000 0.000 0.250 186 A C 0.187 177.794 177.584 0.037 0.000 1.049 186 A CA 0.526 52.584 52.037 0.034 0.000 0.767 186 A CB -0.577 18.440 19.000 0.029 0.000 0.965 186 A HN 0.797 nan 8.150 nan 0.000 0.514 187 A N 2.493 125.367 122.820 0.089 0.000 2.445 187 A HA 0.439 4.758 4.320 -0.000 0.000 0.242 187 A C 1.051 178.668 177.584 0.055 0.000 1.075 187 A CA -0.067 52.032 52.037 0.103 0.000 0.777 187 A CB 0.020 19.190 19.000 0.283 0.000 1.013 187 A HN 0.958 nan 8.150 nan 0.000 0.493 188 L N 0.441 121.685 121.223 0.035 0.000 2.249 188 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 188 L C 1.234 178.058 176.870 -0.077 0.000 1.090 188 L CA 1.071 55.908 54.840 -0.004 0.000 0.802 188 L CB -0.177 41.891 42.059 0.015 0.000 0.947 188 L HN 0.742 nan 8.230 nan 0.000 0.453 189 K N -0.337 119.942 120.400 -0.201 0.000 2.482 189 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 189 K C -1.383 174.935 176.600 -0.469 0.000 0.969 189 K CA -0.719 55.316 56.287 -0.420 0.000 0.842 189 K CB 1.895 33.974 32.500 -0.701 0.000 1.359 189 K HN -0.231 nan 8.250 nan 0.000 0.441 190 M N 2.825 122.242 119.600 -0.305 0.000 2.535 190 M HA 0.437 4.917 4.480 -0.000 0.000 0.314 190 M C -2.380 173.870 176.300 -0.084 0.000 1.153 190 M CA -2.551 52.660 55.300 -0.147 0.000 0.924 190 M CB 1.161 33.696 32.600 -0.109 0.000 1.710 190 M HN 0.534 nan 8.290 nan 0.000 0.451 191 P HA 0.349 nan 4.420 nan 0.000 0.276 191 P C -0.050 177.293 177.300 0.071 0.000 1.261 191 P CA -0.140 62.978 63.100 0.029 0.000 0.800 191 P CB 0.680 32.353 31.700 -0.045 0.000 1.066 192 G N -0.763 108.117 108.800 0.133 0.000 2.574 192 G HA2 0.202 4.162 3.960 -0.000 0.000 0.248 192 G HA3 0.202 4.162 3.960 -0.000 0.000 0.248 192 G C -1.119 173.966 174.900 0.308 0.000 1.422 192 G CA -0.546 44.680 45.100 0.210 0.000 1.051 192 G HN 0.461 nan 8.290 nan 0.000 0.560 193 Y N 2.271 122.671 120.300 0.168 0.000 2.537 193 Y HA 0.340 4.889 4.550 -0.000 0.000 0.339 193 Y C 0.838 176.802 175.900 0.107 0.000 1.066 193 Y CA 0.303 58.458 58.100 0.092 0.000 1.357 193 Y CB -0.218 38.283 38.460 0.068 0.000 1.175 193 Y HN 0.653 nan 8.280 nan 0.000 0.525 194 H N 3.115 121.958 119.070 -0.379 0.000 2.905 194 H HA 0.400 4.956 4.556 -0.000 0.000 0.280 194 H C -2.051 172.890 175.328 -0.645 0.000 1.445 194 H CA -1.077 54.779 56.048 -0.319 0.000 1.165 194 H CB 0.897 30.492 29.762 -0.279 0.000 1.857 194 H HN 0.518 nan 8.280 nan 0.000 0.567 195 Y N -0.681 119.492 120.300 -0.211 0.000 2.545 195 Y HA 0.541 5.091 4.550 -0.000 0.000 0.348 195 Y C -0.474 175.319 175.900 -0.178 0.000 1.002 195 Y CA -0.986 56.971 58.100 -0.238 0.000 1.039 195 Y CB 2.774 41.150 38.460 -0.140 0.000 1.271 195 Y HN 0.409 nan 8.280 nan 0.000 0.467 196 V N 2.511 122.395 119.914 -0.051 0.000 2.483 196 V HA 0.317 4.436 4.120 -0.000 0.000 0.297 196 V C -1.134 174.921 176.094 -0.065 0.000 1.027 196 V CA -0.939 61.313 62.300 -0.080 0.000 0.855 196 V CB 1.667 33.410 31.823 -0.134 0.000 0.995 196 V HN 0.667 nan 8.190 nan 0.000 0.424 197 D N 2.909 123.274 120.400 -0.059 0.000 2.198 197 D HA 0.590 5.230 4.640 -0.000 0.000 0.245 197 D C -0.095 176.168 176.300 -0.060 0.000 1.079 197 D CA 0.120 54.083 54.000 -0.061 0.000 0.854 197 D CB 1.955 42.725 40.800 -0.050 0.000 1.148 197 D HN 0.514 nan 8.370 nan 0.000 0.456 198 T N 1.628 116.140 114.554 -0.070 0.000 2.893 198 T HA 0.448 4.798 4.350 -0.000 0.000 0.293 198 T C -0.371 174.317 174.700 -0.020 0.000 1.027 198 T CA -0.844 61.221 62.100 -0.059 0.000 0.988 198 T CB 2.195 71.007 68.868 -0.093 0.000 1.043 198 T HN 0.184 nan 8.240 nan 0.000 0.461 199 K N 2.959 123.361 120.400 0.003 0.000 2.507 199 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 199 K C -1.634 174.990 176.600 0.041 0.000 0.943 199 K CA -0.758 55.563 56.287 0.058 0.000 0.808 199 K CB 1.400 33.951 32.500 0.084 0.000 1.142 199 K HN 0.527 nan 8.250 nan 0.000 0.426 200 L N 5.837 127.112 121.223 0.086 0.000 2.322 200 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 200 L C -1.068 175.917 176.870 0.192 0.000 1.014 200 L CA -0.786 54.102 54.840 0.079 0.000 0.815 200 L CB 1.627 43.715 42.059 0.047 0.000 1.247 200 L HN 0.547 nan 8.230 nan 0.000 0.421 201 V N 2.624 122.638 119.914 0.165 0.000 2.876 201 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 201 V C -0.356 175.879 176.094 0.235 0.000 1.085 201 V CA -0.929 61.520 62.300 0.249 0.000 0.945 201 V CB 1.938 33.937 31.823 0.293 0.000 1.017 201 V HN 0.499 nan 8.190 nan 0.000 0.428 202 I N 3.060 123.822 120.570 0.320 0.000 2.471 202 I HA 0.184 4.354 4.170 -0.000 0.000 0.286 202 I C 0.342 176.687 176.117 0.380 0.000 1.079 202 I CA 0.145 61.624 61.300 0.300 0.000 1.398 202 I CB 0.958 39.146 38.000 0.313 0.000 1.403 202 I HN 0.916 nan 8.210 nan 0.000 0.530 203 W N 4.670 126.010 121.300 0.067 0.000 2.762 203 W HA 0.179 4.839 4.660 -0.000 0.000 0.265 203 W C 0.505 176.999 176.519 -0.041 0.000 1.263 203 W CA 0.112 57.465 57.345 0.014 0.000 1.411 203 W CB 0.070 29.536 29.460 0.009 0.000 1.065 203 W HN 0.421 nan 8.180 nan 0.000 0.609 204 N N 0.393 119.177 118.700 0.140 0.000 2.859 204 N HA 0.116 4.856 4.740 -0.000 0.000 0.250 204 N C -1.468 173.940 175.510 -0.170 0.000 1.341 204 N CA -0.352 52.680 53.050 -0.030 0.000 0.881 204 N CB 1.713 40.182 38.487 -0.030 0.000 1.516 204 N HN -0.053 nan 8.380 nan 0.000 0.503 205 N N -0.694 117.826 118.700 -0.300 0.000 2.935 205 N HA 0.169 4.909 4.740 -0.000 0.000 0.248 205 N C -1.994 173.220 175.510 -0.493 0.000 1.276 205 N CA -0.525 52.205 53.050 -0.534 0.000 0.906 205 N CB 1.754 39.653 38.487 -0.979 0.000 1.564 205 N HN 0.385 nan 8.380 nan 0.000 0.500 206 D N -0.417 119.693 120.400 -0.483 0.000 2.423 206 D HA 0.104 4.744 4.640 -0.000 0.000 0.255 206 D C 1.254 177.301 176.300 -0.423 0.000 1.174 206 D CA -0.470 53.315 54.000 -0.359 0.000 1.008 206 D CB 1.068 41.725 40.800 -0.238 0.000 1.101 206 D HN 0.525 nan 8.370 nan 0.000 0.516 207 K N 0.299 120.551 120.400 -0.247 0.000 2.049 207 K HA -0.271 4.049 4.320 -0.000 0.000 0.219 207 K C 1.305 177.857 176.600 -0.080 0.000 1.056 207 K CA 2.343 58.537 56.287 -0.155 0.000 0.946 207 K CB -1.041 31.406 32.500 -0.089 0.000 0.723 207 K HN 0.716 nan 8.250 nan 0.000 0.453 208 E N -0.982 119.177 120.200 -0.069 0.000 2.465 208 E HA 0.292 4.642 4.350 -0.000 0.000 0.191 208 E C 0.197 176.856 176.600 0.098 0.000 1.053 208 E CA 0.112 56.526 56.400 0.022 0.000 0.869 208 E CB -0.646 29.038 29.700 -0.026 0.000 0.977 208 E HN 0.521 nan 8.360 nan 0.000 0.483 209 F N 0.269 120.074 119.950 -0.241 0.000 3.067 209 F HA -0.270 4.257 4.527 -0.000 0.000 0.279 209 F C 1.058 176.634 175.800 -0.374 0.000 0.945 209 F CA 0.256 58.017 58.000 -0.400 0.000 0.948 209 F CB -1.107 37.647 39.000 -0.409 0.000 0.898 209 F HN 0.176 nan 8.300 nan 0.000 0.746 210 M N -0.714 118.789 119.600 -0.161 0.000 2.476 210 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 210 M C 0.646 176.847 176.300 -0.165 0.000 1.111 210 M CA 1.484 56.719 55.300 -0.108 0.000 1.127 210 M CB -0.045 32.514 32.600 -0.068 0.000 1.376 210 M HN 0.099 nan 8.290 nan 0.000 0.465 211 K N 0.459 120.696 120.400 -0.272 0.000 2.507 211 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 211 K C -1.358 174.994 176.600 -0.413 0.000 0.943 211 K CA -0.362 55.760 56.287 -0.275 0.000 0.794 211 K CB 3.228 35.616 32.500 -0.187 0.000 1.188 211 K HN -0.222 nan 8.250 nan 0.000 0.428 212 V N 1.664 121.324 119.914 -0.425 0.000 2.808 212 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 212 V C -0.897 175.071 176.094 -0.210 0.000 1.099 212 V CA -0.876 61.153 62.300 -0.453 0.000 0.920 212 V CB 2.016 33.325 31.823 -0.856 0.000 1.014 212 V HN 0.791 nan 8.190 nan 0.000 0.425 213 E N 3.759 123.896 120.200 -0.105 0.000 2.158 213 E HA 0.622 4.972 4.350 -0.000 0.000 0.271 213 E C -0.978 175.664 176.600 0.071 0.000 0.911 213 E CA -0.463 55.945 56.400 0.013 0.000 0.767 213 E CB 1.560 31.316 29.700 0.094 0.000 1.120 213 E HN 0.900 nan 8.360 nan 0.000 0.405 214 E N 3.228 123.443 120.200 0.026 0.000 2.367 214 E HA 0.416 4.766 4.350 -0.000 0.000 0.273 214 E C -1.287 175.181 176.600 -0.219 0.000 0.903 214 E CA -1.022 55.375 56.400 -0.005 0.000 0.764 214 E CB 1.972 31.770 29.700 0.163 0.000 1.252 214 E HN 0.460 nan 8.360 nan 0.000 0.446 215 H N 0.083 118.830 119.070 -0.539 0.000 2.679 215 H HA 0.391 4.947 4.556 -0.000 0.000 0.360 215 H C -1.582 173.525 175.328 -0.370 0.000 1.105 215 H CA -0.601 54.989 56.048 -0.763 0.000 1.196 215 H CB 1.942 30.611 29.762 -1.823 0.000 1.636 215 H HN 0.589 nan 8.280 nan 0.000 0.531 216 E N 5.365 125.071 120.200 -0.825 0.000 2.234 216 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 216 E C -1.409 174.853 176.600 -0.563 0.000 0.877 216 E CA -1.027 55.082 56.400 -0.485 0.000 0.758 216 E CB 1.911 31.455 29.700 -0.260 0.000 1.170 216 E HN 0.646 nan 8.360 nan 0.000 0.415 217 I N 2.670 123.077 120.570 -0.272 0.000 2.509 217 I HA 0.760 4.930 4.170 -0.000 0.000 0.293 217 I C -1.668 174.415 176.117 -0.057 0.000 1.020 217 I CA -0.439 60.784 61.300 -0.129 0.000 1.088 217 I CB 1.523 39.518 38.000 -0.008 0.000 1.267 217 I HN 0.607 nan 8.210 nan 0.000 0.430 218 A N 6.629 129.438 122.820 -0.018 0.000 2.488 218 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 218 A C -1.871 175.720 177.584 0.011 0.000 1.044 218 A CA -0.477 51.552 52.037 -0.014 0.000 0.693 218 A CB 1.817 20.804 19.000 -0.022 0.000 1.272 218 A HN 0.493 nan 8.150 nan 0.000 0.402 219 V N 1.068 120.971 119.914 -0.018 0.000 2.760 219 V HA 0.762 4.882 4.120 -0.000 0.000 0.309 219 V C 0.367 176.398 176.094 -0.104 0.000 1.077 219 V CA -0.305 61.989 62.300 -0.011 0.000 0.910 219 V CB 1.764 33.606 31.823 0.031 0.000 1.008 219 V HN 1.511 nan 8.190 nan 0.000 0.424 220 A N 5.096 127.770 122.820 -0.242 0.000 2.303 220 A HA 1.011 5.331 4.320 -0.000 0.000 0.317 220 A C -0.069 177.391 177.584 -0.207 0.000 1.149 220 A CA -0.499 51.348 52.037 -0.317 0.000 0.822 220 A CB 0.897 19.405 19.000 -0.819 0.000 1.131 220 A HN 1.079 nan 8.150 nan 0.000 0.493 221 R N 1.101 121.523 120.500 -0.130 0.000 2.712 221 R HA 0.495 4.834 4.340 -0.000 0.000 0.272 221 R C -1.257 174.974 176.300 -0.114 0.000 1.032 221 R CA -0.936 55.090 56.100 -0.123 0.000 0.874 221 R CB 0.654 30.936 30.300 -0.031 0.000 1.256 221 R HN 0.685 nan 8.270 nan 0.000 0.468 222 H N 0.053 119.124 119.070 0.003 0.000 2.509 222 H HA 0.140 4.696 4.556 -0.000 0.000 0.359 222 H C -0.343 175.089 175.328 0.173 0.000 1.253 222 H CA -0.292 55.774 56.048 0.029 0.000 1.373 222 H CB 0.764 30.279 29.762 -0.412 0.000 1.555 222 H HN 0.623 nan 8.280 nan 0.000 0.586 223 H N 1.512 120.810 119.070 0.380 0.000 3.038 223 H HA -0.051 4.505 4.556 -0.000 0.000 0.338 223 H C -1.461 173.935 175.328 0.113 0.000 1.041 223 H CA -0.781 55.341 56.048 0.125 0.000 1.394 223 H CB 0.607 30.514 29.762 0.241 0.000 1.357 223 H HN 0.337 nan 8.280 nan 0.000 0.600 224 P HA -0.190 nan 4.420 nan 0.000 0.217 224 P C 0.524 178.033 177.300 0.349 0.000 1.148 224 P CA 1.246 64.311 63.100 -0.059 0.000 0.828 224 P CB 0.154 31.669 31.700 -0.309 0.000 0.783 225 F N -3.390 116.815 119.950 0.425 0.000 2.797 225 F HA 0.137 4.664 4.527 -0.000 0.000 0.302 225 F C 1.377 177.327 175.800 0.250 0.000 1.130 225 F CA -1.364 56.822 58.000 0.309 0.000 1.387 225 F CB -1.796 37.370 39.000 0.276 0.000 1.107 225 F HN -0.072 nan 8.300 nan 0.000 0.577 226 Y N 0.000 120.518 120.300 0.363 0.000 2.660 226 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 226 Y CA 0.000 58.219 58.100 0.198 0.000 1.940 226 Y CB 0.000 38.568 38.460 0.180 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758