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 1za6_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKI ScKASGYTFT DHAIHWVKQN PGQRLEWIGY DATA SEQUENCE FSPGNDDFKY NERFKGKATL TADTSASTAY VELSSLRSED TAVYFcTRSL DATA SEQUENCE NMAYWGQGTL VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KKVEPKSCXX XXXXXXXXXX XXXXXXXXQP REPQVYTLPP DATA SEQUENCE SRDELTKNQV SLTcLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS DATA SEQUENCE FFLYSKLTVD KSRWQQGNVF ScSVMHEALH NHYTQKSLSL SPGK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.046 176.000 0.077 0.000 1.003 1 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 1 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 2 V N 2.710 122.682 119.914 0.097 0.000 2.521 2 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 2 V C 0.012 176.172 176.094 0.109 0.000 1.034 2 V CA 0.232 62.542 62.300 0.017 0.000 1.045 2 V CB 0.674 32.269 31.823 -0.380 0.000 0.974 2 V HN 0.126 nan 8.190 nan 0.000 0.480 3 Q N 4.596 124.445 119.800 0.083 0.000 2.309 3 Q HA 0.598 4.938 4.340 -0.000 0.000 0.273 3 Q C -1.601 174.451 176.000 0.086 0.000 1.040 3 Q CA -0.750 55.119 55.803 0.110 0.000 0.834 3 Q CB 3.125 31.908 28.738 0.076 0.000 1.345 3 Q HN 0.627 nan 8.270 nan 0.000 0.414 4 L N 2.352 123.641 121.223 0.111 0.000 2.319 4 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 4 L C -0.465 176.445 176.870 0.066 0.000 1.005 4 L CA -1.102 53.783 54.840 0.074 0.000 0.828 4 L CB 1.651 43.759 42.059 0.082 0.000 1.227 4 L HN 0.386 nan 8.230 nan 0.000 0.415 5 V N 0.774 120.704 119.914 0.028 0.000 2.304 5 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 5 V C 0.024 176.133 176.094 0.026 0.000 1.018 5 V CA -0.819 61.498 62.300 0.030 0.000 0.814 5 V CB 0.795 32.625 31.823 0.012 0.000 1.021 5 V HN 0.761 nan 8.190 nan 0.000 0.440 6 Q N 2.374 122.206 119.800 0.053 0.000 2.407 6 Q HA 0.458 4.798 4.340 -0.000 0.000 0.214 6 Q C 0.780 176.811 176.000 0.051 0.000 1.043 6 Q CA -0.221 55.629 55.803 0.078 0.000 0.983 6 Q CB 1.053 29.862 28.738 0.119 0.000 1.211 6 Q HN 0.956 nan 8.270 nan 0.000 0.564 7 S N -0.613 115.123 115.700 0.060 0.000 2.634 7 S HA 0.436 4.906 4.470 -0.000 0.000 0.261 7 S C 0.453 175.066 174.600 0.021 0.000 1.271 7 S CA -0.514 57.705 58.200 0.032 0.000 0.985 7 S CB 0.583 63.802 63.200 0.032 0.000 0.968 7 S HN 0.688 nan 8.310 nan 0.000 0.568 8 G N -0.440 108.363 108.800 0.005 0.000 2.606 8 G HA2 0.521 4.481 3.960 -0.000 0.000 0.252 8 G HA3 0.521 4.481 3.960 -0.000 0.000 0.252 8 G C 0.150 175.044 174.900 -0.010 0.000 1.206 8 G CA -0.434 44.661 45.100 -0.008 0.000 0.861 8 G HN 1.159 nan 8.290 nan 0.000 0.561 9 A N 0.075 122.883 122.820 -0.020 0.000 2.366 9 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 9 A C 0.343 177.915 177.584 -0.020 0.000 1.084 9 A CA 0.143 52.169 52.037 -0.018 0.000 0.794 9 A CB 0.283 19.266 19.000 -0.028 0.000 1.034 9 A HN 1.008 nan 8.150 nan 0.000 0.491 10 E N -0.568 119.629 120.200 -0.005 0.000 2.396 10 E HA 0.485 4.835 4.350 -0.000 0.000 0.280 10 E C -1.525 175.096 176.600 0.034 0.000 1.065 10 E CA -1.041 55.362 56.400 0.006 0.000 0.831 10 E CB 0.738 30.435 29.700 -0.005 0.000 1.272 10 E HN 0.369 nan 8.360 nan 0.000 0.443 11 V N 0.715 120.671 119.914 0.070 0.000 3.083 11 V HA 0.536 4.656 4.120 -0.000 0.000 0.306 11 V C -0.202 175.931 176.094 0.066 0.000 1.077 11 V CA -0.570 61.800 62.300 0.116 0.000 1.073 11 V CB 1.358 33.310 31.823 0.215 0.000 1.081 11 V HN 0.549 nan 8.190 nan 0.000 0.474 12 V N 2.133 122.086 119.914 0.065 0.000 2.777 12 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 12 V C -0.290 175.820 176.094 0.028 0.000 1.112 12 V CA -1.204 61.112 62.300 0.025 0.000 0.917 12 V CB 2.153 33.974 31.823 -0.003 0.000 1.018 12 V HN 0.795 nan 8.190 nan 0.000 0.426 13 K N 3.651 124.056 120.400 0.009 0.000 2.414 13 K HA 0.280 4.600 4.320 -0.000 0.000 0.272 13 K C -2.553 174.048 176.600 0.002 0.000 0.993 13 K CA -1.631 54.658 56.287 0.003 0.000 0.964 13 K CB 0.380 32.874 32.500 -0.010 0.000 0.925 13 K HN 0.318 nan 8.250 nan 0.000 0.487 14 P HA 0.012 nan 4.420 nan 0.000 0.268 14 P C 0.732 178.029 177.300 -0.005 0.000 1.205 14 P CA 0.771 63.874 63.100 0.006 0.000 0.771 14 P CB 0.562 32.266 31.700 0.008 0.000 0.858 15 G N 1.388 110.183 108.800 -0.008 0.000 2.284 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.247 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.247 15 G C 0.619 175.504 174.900 -0.026 0.000 1.012 15 G CA 0.190 45.281 45.100 -0.016 0.000 0.618 15 G HN 0.831 nan 8.290 nan 0.000 0.521 16 A N -0.178 122.626 122.820 -0.027 0.000 2.256 16 A HA 0.814 5.134 4.320 -0.000 0.000 0.276 16 A C 0.744 178.296 177.584 -0.053 0.000 1.259 16 A CA 1.160 53.174 52.037 -0.038 0.000 0.813 16 A CB 0.434 19.415 19.000 -0.032 0.000 1.200 16 A HN 1.437 nan 8.150 nan 0.000 0.506 17 S N -2.152 113.508 115.700 -0.066 0.000 2.599 17 S HA 0.695 5.165 4.470 -0.000 0.000 0.287 17 S C -0.850 173.690 174.600 -0.100 0.000 1.105 17 S CA -0.511 57.635 58.200 -0.092 0.000 0.899 17 S CB 1.666 64.809 63.200 -0.095 0.000 1.100 17 S HN 1.022 nan 8.310 nan 0.000 0.482 18 V N 0.299 120.132 119.914 -0.135 0.000 3.130 18 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 18 V C -0.841 175.152 176.094 -0.168 0.000 1.158 18 V CA -1.032 61.187 62.300 -0.135 0.000 1.029 18 V CB 2.034 33.768 31.823 -0.148 0.000 1.057 18 V HN 0.923 nan 8.190 nan 0.000 0.436 19 K N 2.241 122.557 120.400 -0.140 0.000 2.701 19 K HA 0.565 4.885 4.320 -0.000 0.000 0.212 19 K C -0.878 175.667 176.600 -0.092 0.000 1.035 19 K CA -0.472 55.729 56.287 -0.144 0.000 1.048 19 K CB 0.737 33.162 32.500 -0.124 0.000 1.234 19 K HN 0.713 nan 8.250 nan 0.000 0.540 20 I N 2.146 122.612 120.570 -0.173 0.000 2.993 20 I HA 0.001 4.171 4.170 -0.000 0.000 0.286 20 I C 0.558 176.649 176.117 -0.044 0.000 1.215 20 I CA 0.111 61.343 61.300 -0.114 0.000 1.393 20 I CB 0.985 38.881 38.000 -0.173 0.000 1.371 20 I HN 0.611 nan 8.210 nan 0.000 0.602 21 S N 3.570 119.294 115.700 0.039 0.000 2.568 21 S HA 0.591 5.061 4.470 -0.000 0.000 0.293 21 S C -0.962 173.699 174.600 0.101 0.000 1.089 21 S CA -0.835 57.332 58.200 -0.055 0.000 0.945 21 S CB 1.931 65.096 63.200 -0.057 0.000 1.077 21 S HN 0.762 nan 8.310 nan 0.000 0.485 22 c N 3.359 121.962 118.600 0.006 0.000 2.478 22 c HA 0.606 5.176 4.570 -0.000 0.000 0.334 22 c C -0.657 173.359 174.090 -0.124 0.000 1.106 22 c CA -0.545 55.808 56.329 0.039 0.000 1.363 22 c CB 0.251 42.809 42.510 0.081 0.000 1.941 22 c HN 0.939 nan 8.230 nan 0.000 0.436 23 K N 4.452 124.780 120.400 -0.119 0.000 2.266 23 K HA 0.541 4.861 4.320 -0.000 0.000 0.274 23 K C 0.236 176.734 176.600 -0.170 0.000 1.090 23 K CA 0.103 56.277 56.287 -0.189 0.000 0.925 23 K CB 1.158 33.575 32.500 -0.140 0.000 1.225 23 K HN 0.893 nan 8.250 nan 0.000 0.458 24 A N 2.658 125.317 122.820 -0.268 0.000 2.351 24 A HA 0.481 4.801 4.320 -0.000 0.000 0.257 24 A C -0.327 177.094 177.584 -0.270 0.000 1.087 24 A CA -0.193 51.721 52.037 -0.205 0.000 0.798 24 A CB 0.317 19.210 19.000 -0.179 0.000 1.033 24 A HN 0.769 nan 8.150 nan 0.000 0.488 25 S N -0.376 115.202 115.700 -0.204 0.000 2.542 25 S HA 0.635 5.105 4.470 -0.000 0.000 0.276 25 S C 0.083 174.623 174.600 -0.100 0.000 1.148 25 S CA 0.179 58.273 58.200 -0.177 0.000 0.886 25 S CB 0.987 64.126 63.200 -0.101 0.000 1.109 25 S HN 2.632 nan 8.310 nan 0.000 0.458 26 G N 0.542 109.289 108.800 -0.089 0.000 2.163 26 G HA2 0.028 3.988 3.960 -0.000 0.000 0.213 26 G HA3 0.028 3.988 3.960 -0.000 0.000 0.213 26 G C -0.366 174.586 174.900 0.087 0.000 0.991 26 G CA 0.715 45.819 45.100 0.007 0.000 0.653 26 G HN 2.258 nan 8.290 nan 0.000 0.518 27 Y N -2.385 117.908 120.300 -0.013 0.000 2.818 27 Y HA 0.694 5.244 4.550 -0.000 0.000 0.341 27 Y C -0.274 175.673 175.900 0.079 0.000 1.283 27 Y CA -0.800 57.310 58.100 0.018 0.000 1.075 27 Y CB 0.309 38.756 38.460 -0.021 0.000 1.370 27 Y HN 0.147 nan 8.280 nan 0.000 0.448 28 T N 3.810 118.551 114.554 0.312 0.000 2.776 28 T HA 0.095 4.445 4.350 -0.000 0.000 0.292 28 T C 0.607 175.479 174.700 0.287 0.000 0.921 28 T CA -0.092 62.122 62.100 0.189 0.000 1.038 28 T CB -0.408 68.569 68.868 0.181 0.000 0.910 28 T HN 0.601 nan 8.240 nan 0.000 0.536 29 F N 4.062 123.894 119.950 -0.196 0.000 2.127 29 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 29 F C 2.367 178.321 175.800 0.256 0.000 1.068 29 F CA 2.317 60.279 58.000 -0.063 0.000 1.263 29 F CB -0.788 38.148 39.000 -0.107 0.000 1.016 29 F HN 0.581 nan 8.300 nan 0.000 0.491 30 T N -3.189 111.398 114.554 0.056 0.000 3.148 30 T HA -0.034 4.316 4.350 -0.000 0.000 0.253 30 T C 1.440 176.132 174.700 -0.014 0.000 1.134 30 T CA 0.740 62.803 62.100 -0.062 0.000 1.051 30 T CB -0.347 68.520 68.868 -0.000 0.000 0.959 30 T HN 0.238 nan 8.240 nan 0.000 0.525 31 D N 1.246 121.698 120.400 0.087 0.000 2.162 31 D HA 0.000 4.640 4.640 -0.000 0.000 0.203 31 D C 0.725 176.776 176.300 -0.414 0.000 0.967 31 D CA 0.986 54.901 54.000 -0.142 0.000 0.840 31 D CB 0.062 40.780 40.800 -0.137 0.000 0.972 31 D HN 0.613 nan 8.370 nan 0.000 0.482 32 H N -0.837 118.217 119.070 -0.026 0.000 2.747 32 H HA 0.638 5.194 4.556 -0.000 0.000 0.371 32 H C -0.512 174.806 175.328 -0.017 0.000 1.161 32 H CA -0.974 55.031 56.048 -0.073 0.000 1.167 32 H CB 1.935 31.581 29.762 -0.192 0.000 1.732 32 H HN -0.115 nan 8.280 nan 0.000 0.544 33 A N 2.478 125.380 122.820 0.137 0.000 2.316 33 A HA 0.397 4.717 4.320 -0.000 0.000 0.284 33 A C 0.052 177.799 177.584 0.271 0.000 1.115 33 A CA -0.574 51.576 52.037 0.189 0.000 0.812 33 A CB 0.291 19.404 19.000 0.189 0.000 1.064 33 A HN 0.439 nan 8.150 nan 0.000 0.489 34 I N 2.177 122.923 120.570 0.293 0.000 2.472 34 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 34 I C 0.438 176.685 176.117 0.216 0.000 1.016 34 I CA 0.146 61.577 61.300 0.218 0.000 1.348 34 I CB 0.410 38.535 38.000 0.208 0.000 1.417 34 I HN 0.613 nan 8.210 nan 0.000 0.521 35 H N 3.936 122.953 119.070 -0.090 0.000 2.572 35 H HA 0.296 4.852 4.556 -0.000 0.000 0.359 35 H C -1.359 173.761 175.328 -0.345 0.000 1.134 35 H CA -0.557 55.496 56.048 0.010 0.000 1.187 35 H CB 1.933 31.804 29.762 0.181 0.000 1.597 35 H HN 0.476 nan 8.280 nan 0.000 0.524 36 W N 1.772 123.095 121.300 0.037 0.000 2.573 36 W HA 0.463 5.123 4.660 -0.000 0.000 0.326 36 W C -0.769 175.785 176.519 0.059 0.000 1.049 36 W CA -0.513 56.857 57.345 0.042 0.000 1.220 36 W CB 1.567 31.031 29.460 0.007 0.000 1.373 36 W HN 0.155 nan 8.180 nan 0.000 0.507 37 V N 3.507 123.630 119.914 0.348 0.000 2.483 37 V HA 0.339 4.459 4.120 -0.000 0.000 0.297 37 V C -0.001 176.361 176.094 0.447 0.000 1.027 37 V CA -1.561 60.980 62.300 0.401 0.000 0.855 37 V CB 1.292 33.364 31.823 0.414 0.000 0.995 37 V HN 0.470 nan 8.190 nan 0.000 0.424 38 K N 3.553 124.165 120.400 0.353 0.000 2.090 38 K HA 0.617 4.937 4.320 -0.000 0.000 0.250 38 K C -0.587 176.102 176.600 0.149 0.000 1.004 38 K CA -0.545 55.786 56.287 0.074 0.000 0.919 38 K CB 1.297 33.789 32.500 -0.014 0.000 1.045 38 K HN 0.781 nan 8.250 nan 0.000 0.471 39 Q N 2.671 122.478 119.800 0.012 0.000 2.526 39 Q HA 0.191 4.531 4.340 -0.000 0.000 0.238 39 Q C -1.472 174.536 176.000 0.014 0.000 0.866 39 Q CA -0.515 55.352 55.803 0.106 0.000 0.801 39 Q CB 0.992 29.889 28.738 0.265 0.000 1.380 39 Q HN 0.723 nan 8.270 nan 0.000 0.446 40 N N 3.067 121.782 118.700 0.027 0.000 2.327 40 N HA 0.299 5.039 4.740 -0.000 0.000 0.285 40 N C -1.746 173.780 175.510 0.027 0.000 1.299 40 N CA -0.498 52.561 53.050 0.015 0.000 0.944 40 N CB 0.128 38.640 38.487 0.043 0.000 1.067 40 N HN 0.437 nan 8.380 nan 0.000 0.514 41 P HA -0.035 nan 4.420 nan 0.000 0.206 41 P C 0.764 178.079 177.300 0.026 0.000 1.093 41 P CA 1.123 64.236 63.100 0.023 0.000 0.703 41 P CB -0.473 31.241 31.700 0.023 0.000 0.622 42 G N -0.899 107.915 108.800 0.025 0.000 2.625 42 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 42 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 42 G C 1.009 175.925 174.900 0.027 0.000 1.132 42 G CA 0.019 45.132 45.100 0.021 0.000 0.782 42 G HN 0.530 nan 8.290 nan 0.000 0.538 43 Q N 0.689 120.511 119.800 0.037 0.000 2.394 43 Q HA 0.279 4.619 4.340 -0.000 0.000 0.248 43 Q C 1.249 177.280 176.000 0.053 0.000 0.992 43 Q CA -0.784 55.047 55.803 0.047 0.000 0.888 43 Q CB 0.748 29.522 28.738 0.059 0.000 1.257 43 Q HN 0.506 nan 8.270 nan 0.000 0.462 44 R N 1.304 121.838 120.500 0.056 0.000 3.357 44 R HA 0.135 4.475 4.340 -0.000 0.000 0.218 44 R C -0.630 175.727 176.300 0.094 0.000 1.015 44 R CA -0.376 55.761 56.100 0.061 0.000 1.122 44 R CB -0.250 30.086 30.300 0.061 0.000 0.804 44 R HN 0.361 nan 8.270 nan 0.000 0.466 45 L N 0.140 121.433 121.223 0.116 0.000 2.329 45 L HA 0.384 4.724 4.340 -0.000 0.000 0.279 45 L C -0.278 176.729 176.870 0.227 0.000 1.014 45 L CA -0.201 54.747 54.840 0.179 0.000 0.814 45 L CB 1.687 43.859 42.059 0.188 0.000 1.257 45 L HN 0.562 nan 8.230 nan 0.000 0.424 46 E N 1.246 121.620 120.200 0.289 0.000 2.179 46 E HA 0.202 4.552 4.350 -0.000 0.000 0.275 46 E C -1.518 175.366 176.600 0.474 0.000 0.945 46 E CA -0.669 55.935 56.400 0.340 0.000 0.792 46 E CB 1.799 31.712 29.700 0.355 0.000 1.125 46 E HN 0.523 nan 8.360 nan 0.000 0.397 47 W N 5.821 127.274 121.300 0.256 0.000 2.331 47 W HA 0.219 4.879 4.660 -0.000 0.000 0.306 47 W C 0.185 176.939 176.519 0.392 0.000 1.162 47 W CA -0.440 57.082 57.345 0.296 0.000 1.232 47 W CB 0.442 30.029 29.460 0.212 0.000 1.235 47 W HN 0.564 nan 8.180 nan 0.000 0.479 48 I N 4.709 125.232 120.570 -0.078 0.000 2.296 48 I HA 0.244 4.414 4.170 -0.000 0.000 0.242 48 I C 1.331 177.079 176.117 -0.615 0.000 1.087 48 I CA 1.445 62.824 61.300 0.131 0.000 1.393 48 I CB -1.237 36.875 38.000 0.186 0.000 1.093 48 I HN 0.603 nan 8.210 nan 0.000 0.421 49 G N -0.248 107.787 108.800 -1.276 0.000 2.327 49 G HA2 0.314 4.274 3.960 -0.000 0.000 0.291 49 G HA3 0.314 4.274 3.960 -0.000 0.000 0.291 49 G C -1.879 172.692 174.900 -0.548 0.000 1.290 49 G CA -0.317 43.995 45.100 -1.314 0.000 0.857 49 G HN 0.265 nan 8.290 nan 0.000 0.520 50 Y N -1.624 118.469 120.300 -0.345 0.000 2.644 50 Y HA 0.885 5.435 4.550 -0.000 0.000 0.338 50 Y C -1.645 174.261 175.900 0.009 0.000 1.119 50 Y CA -2.278 55.680 58.100 -0.237 0.000 1.060 50 Y CB 2.008 39.992 38.460 -0.795 0.000 1.294 50 Y HN 0.932 nan 8.280 nan 0.000 0.472 51 F N 1.034 121.039 119.950 0.092 0.000 2.574 51 F HA 0.640 5.167 4.527 -0.000 0.000 0.313 51 F C -1.213 174.729 175.800 0.237 0.000 1.130 51 F CA -0.649 57.407 58.000 0.093 0.000 0.936 51 F CB 2.221 41.292 39.000 0.118 0.000 1.219 51 F HN 0.608 nan 8.300 nan 0.000 0.445 52 S N 7.437 123.136 115.700 -0.002 0.000 2.464 52 S HA 0.305 4.775 4.470 -0.000 0.000 0.313 52 S C -2.693 171.968 174.600 0.101 0.000 1.078 52 S CA -1.264 56.996 58.200 0.101 0.000 1.096 52 S CB 0.339 63.567 63.200 0.047 0.000 1.032 52 S HN 0.337 nan 8.310 nan 0.000 0.498 53 P HA 0.291 nan 4.420 nan 0.000 0.271 53 P C 0.855 178.129 177.300 -0.043 0.000 1.226 53 P CA 0.645 63.764 63.100 0.031 0.000 0.765 53 P CB 1.023 32.358 31.700 -0.608 0.000 0.835 54 G N 4.558 113.386 108.800 0.047 0.000 2.906 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.196 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.196 54 G C 0.705 175.624 174.900 0.032 0.000 2.215 54 G CA 0.232 45.346 45.100 0.023 0.000 1.518 54 G HN 0.587 nan 8.290 nan 0.000 0.495 55 N N 1.759 120.461 118.700 0.003 0.000 2.280 55 N HA 0.151 4.891 4.740 -0.000 0.000 0.192 55 N C 0.400 175.893 175.510 -0.027 0.000 1.109 55 N CA 1.171 54.214 53.050 -0.012 0.000 0.855 55 N CB -0.081 38.385 38.487 -0.035 0.000 0.974 55 N HN 0.489 nan 8.380 nan 0.000 0.482 56 D N 0.088 120.473 120.400 -0.025 0.000 2.983 56 D HA -0.220 4.420 4.640 -0.000 0.000 0.225 56 D C -0.687 175.414 176.300 -0.331 0.000 1.174 56 D CA 1.325 55.272 54.000 -0.089 0.000 0.831 56 D CB -1.386 39.506 40.800 0.153 0.000 1.104 56 D HN 0.663 nan 8.370 nan 0.000 0.421 57 D N -0.175 120.019 120.400 -0.344 0.000 2.304 57 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 57 D C -0.163 175.788 176.300 -0.581 0.000 1.089 57 D CA -0.250 53.507 54.000 -0.406 0.000 0.910 57 D CB 0.502 41.169 40.800 -0.222 0.000 1.199 57 D HN 0.106 nan 8.370 nan 0.000 0.426 58 F N 0.060 119.699 119.950 -0.518 0.000 2.654 58 F HA 0.675 5.202 4.527 -0.000 0.000 0.308 58 F C -1.423 174.040 175.800 -0.561 0.000 1.108 58 F CA -1.301 56.273 58.000 -0.711 0.000 0.957 58 F CB 1.242 39.952 39.000 -0.484 0.000 1.309 58 F HN 0.173 nan 8.300 nan 0.000 0.446 59 K N 1.853 121.860 120.400 -0.656 0.000 2.482 59 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 59 K C -2.343 174.156 176.600 -0.168 0.000 0.936 59 K CA -0.849 55.306 56.287 -0.221 0.000 0.791 59 K CB 1.088 33.574 32.500 -0.025 0.000 1.213 59 K HN 0.727 nan 8.250 nan 0.000 0.428 60 Y N 1.220 121.602 120.300 0.137 0.000 2.534 60 Y HA 0.443 4.993 4.550 -0.000 0.000 0.329 60 Y C 0.656 176.656 175.900 0.167 0.000 1.154 60 Y CA -0.555 57.591 58.100 0.076 0.000 1.192 60 Y CB 1.414 39.932 38.460 0.098 0.000 1.275 60 Y HN 0.586 nan 8.280 nan 0.000 0.491 61 N N 1.608 120.450 118.700 0.236 0.000 2.434 61 N HA 0.030 4.770 4.740 -0.000 0.000 0.272 61 N C 0.441 176.071 175.510 0.201 0.000 1.040 61 N CA -0.035 53.185 53.050 0.283 0.000 0.956 61 N CB 1.093 39.653 38.487 0.121 0.000 1.108 61 N HN 0.698 nan 8.380 nan 0.000 0.481 62 E N 2.875 123.174 120.200 0.164 0.000 2.171 62 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 62 E C 1.430 178.061 176.600 0.053 0.000 0.997 62 E CA 0.974 57.440 56.400 0.109 0.000 0.810 62 E CB 0.069 29.819 29.700 0.083 0.000 0.738 62 E HN 0.622 nan 8.360 nan 0.000 0.467 63 R N 0.554 121.023 120.500 -0.052 0.000 2.105 63 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 63 R C 1.802 178.104 176.300 0.004 0.000 1.135 63 R CA 1.360 57.372 56.100 -0.147 0.000 0.967 63 R CB -0.498 29.545 30.300 -0.429 0.000 0.861 63 R HN 0.183 nan 8.270 nan 0.000 0.442 64 F N 0.186 120.215 119.950 0.132 0.000 2.727 64 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 64 F C 0.665 176.526 175.800 0.102 0.000 1.097 64 F CA -0.807 57.267 58.000 0.125 0.000 1.330 64 F CB 0.241 39.327 39.000 0.143 0.000 1.084 64 F HN -0.102 nan 8.300 nan 0.000 0.578 65 K N 0.761 121.292 120.400 0.218 0.000 2.448 65 K HA 0.252 4.572 4.320 -0.000 0.000 0.278 65 K C 1.129 177.712 176.600 -0.028 0.000 1.009 65 K CA 1.097 57.369 56.287 -0.026 0.000 0.995 65 K CB 0.590 33.080 32.500 -0.016 0.000 0.917 65 K HN 0.345 nan 8.250 nan 0.000 0.481 66 G N 3.494 112.211 108.800 -0.138 0.000 2.527 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 66 G C 0.970 175.838 174.900 -0.053 0.000 1.177 66 G CA 0.509 45.560 45.100 -0.082 0.000 0.695 66 G HN 0.619 nan 8.290 nan 0.000 0.517 67 K N 1.731 122.138 120.400 0.011 0.000 2.243 67 K HA 0.659 4.979 4.320 -0.000 0.000 0.201 67 K C 1.166 177.725 176.600 -0.068 0.000 1.051 67 K CA 1.796 58.079 56.287 -0.007 0.000 0.970 67 K CB -0.108 32.425 32.500 0.055 0.000 0.755 67 K HN 1.168 nan 8.250 nan 0.000 0.465 68 A N -0.863 121.948 122.820 -0.016 0.000 2.384 68 A HA 0.690 5.010 4.320 -0.000 0.000 0.312 68 A C -1.077 176.531 177.584 0.039 0.000 1.113 68 A CA -0.613 51.410 52.037 -0.025 0.000 0.779 68 A CB 1.696 20.701 19.000 0.009 0.000 1.307 68 A HN 0.086 nan 8.150 nan 0.000 0.436 69 T N 2.746 117.289 114.554 -0.018 0.000 3.089 69 T HA 0.345 4.695 4.350 -0.000 0.000 0.340 69 T C -0.710 173.955 174.700 -0.059 0.000 1.008 69 T CA -0.406 61.694 62.100 -0.001 0.000 1.096 69 T CB 0.111 68.909 68.868 -0.117 0.000 1.024 69 T HN 0.424 nan 8.240 nan 0.000 0.477 70 L N 4.076 125.322 121.223 0.038 0.000 2.439 70 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 70 L C 1.074 177.794 176.870 -0.250 0.000 1.179 70 L CA 0.387 55.166 54.840 -0.101 0.000 0.828 70 L CB 0.073 42.146 42.059 0.024 0.000 1.106 70 L HN 0.833 nan 8.230 nan 0.000 0.467 71 T N -0.864 113.392 114.554 -0.497 0.000 2.749 71 T HA 0.860 5.210 4.350 -0.000 0.000 0.310 71 T C -0.947 173.410 174.700 -0.572 0.000 1.496 71 T CA -0.690 60.930 62.100 -0.799 0.000 1.006 71 T CB 2.098 70.761 68.868 -0.341 0.000 1.457 71 T HN 0.866 nan 8.240 nan 0.000 0.497 72 A N 0.490 123.046 122.820 -0.440 0.000 2.604 72 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 72 A C -2.022 175.699 177.584 0.228 0.000 1.067 72 A CA -0.696 51.395 52.037 0.090 0.000 0.683 72 A CB 1.943 21.054 19.000 0.186 0.000 1.281 72 A HN 0.925 nan 8.150 nan 0.000 0.407 73 D N 1.404 122.023 120.400 0.366 0.000 2.438 73 D HA 0.402 5.042 4.640 -0.000 0.000 0.257 73 D C 1.013 177.481 176.300 0.280 0.000 1.148 73 D CA 0.183 54.339 54.000 0.260 0.000 0.902 73 D CB 0.899 41.825 40.800 0.208 0.000 1.062 73 D HN 0.317 nan 8.370 nan 0.000 0.518 74 T N 1.007 115.772 114.554 0.351 0.000 2.699 74 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 74 T C 1.959 176.782 174.700 0.206 0.000 1.036 74 T CA 2.060 64.403 62.100 0.405 0.000 1.147 74 T CB -0.182 68.866 68.868 0.300 0.000 0.862 74 T HN 0.561 nan 8.240 nan 0.000 0.446 75 S N 2.038 117.813 115.700 0.125 0.000 2.370 75 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 75 S C 2.374 176.985 174.600 0.019 0.000 1.033 75 S CA 1.203 59.442 58.200 0.065 0.000 1.011 75 S CB -0.631 62.599 63.200 0.050 0.000 0.852 75 S HN 0.535 nan 8.310 nan 0.000 0.457 76 A N 0.550 123.375 122.820 0.009 0.000 2.066 76 A HA 0.346 4.666 4.320 -0.000 0.000 0.218 76 A C 1.492 178.956 177.584 -0.199 0.000 1.157 76 A CA 1.243 53.248 52.037 -0.053 0.000 0.670 76 A CB -0.891 18.113 19.000 0.007 0.000 0.804 76 A HN 1.482 nan 8.150 nan 0.000 0.453 77 S N -1.241 114.267 115.700 -0.320 0.000 3.812 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.341 77 S C -0.032 173.845 174.600 -1.205 0.000 1.057 77 S CA 0.835 58.507 58.200 -0.880 0.000 1.015 77 S CB -2.022 60.883 63.200 -0.492 0.000 0.893 77 S HN 0.979 nan 8.310 nan 0.000 0.476 78 T N 1.402 115.425 114.554 -0.886 0.000 2.893 78 T HA 0.793 5.143 4.350 -0.000 0.000 0.293 78 T C -0.260 174.251 174.700 -0.315 0.000 1.027 78 T CA -0.056 61.685 62.100 -0.599 0.000 0.988 78 T CB 1.866 70.472 68.868 -0.436 0.000 1.043 78 T HN 0.996 nan 8.240 nan 0.000 0.461 79 A N 2.104 124.784 122.820 -0.234 0.000 2.340 79 A HA 0.889 5.209 4.320 -0.000 0.000 0.331 79 A C -1.598 175.853 177.584 -0.220 0.000 1.140 79 A CA -0.770 51.318 52.037 0.084 0.000 0.801 79 A CB 0.802 20.077 19.000 0.459 0.000 1.234 79 A HN 0.816 nan 8.150 nan 0.000 0.469 80 Y N -0.283 120.054 120.300 0.062 0.000 2.576 80 Y HA 0.642 5.192 4.550 -0.000 0.000 0.346 80 Y C -0.118 175.457 175.900 -0.542 0.000 1.018 80 Y CA -0.994 56.987 58.100 -0.199 0.000 1.050 80 Y CB 2.392 40.728 38.460 -0.208 0.000 1.280 80 Y HN 0.614 nan 8.280 nan 0.000 0.474 81 V N 2.076 121.565 119.914 -0.710 0.000 2.623 81 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 81 V C -1.388 174.399 176.094 -0.511 0.000 1.054 81 V CA -0.352 61.455 62.300 -0.823 0.000 0.882 81 V CB 1.721 32.691 31.823 -1.423 0.000 1.002 81 V HN 0.864 nan 8.190 nan 0.000 0.424 82 E N 6.478 126.467 120.200 -0.352 0.000 2.145 82 E HA 0.411 4.761 4.350 -0.000 0.000 0.262 82 E C -1.496 174.945 176.600 -0.265 0.000 0.883 82 E CA -0.557 55.676 56.400 -0.277 0.000 0.748 82 E CB 1.633 31.206 29.700 -0.212 0.000 1.140 82 E HN 0.811 nan 8.360 nan 0.000 0.417 83 L N 2.863 123.907 121.223 -0.298 0.000 2.305 83 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 83 L C 0.296 177.054 176.870 -0.187 0.000 1.085 83 L CA -0.400 54.275 54.840 -0.276 0.000 0.813 83 L CB 1.431 43.258 42.059 -0.386 0.000 1.157 83 L HN 0.391 nan 8.230 nan 0.000 0.436 84 S N 0.318 115.933 115.700 -0.142 0.000 2.608 84 S HA 0.259 4.729 4.470 -0.000 0.000 0.291 84 S C 0.126 174.682 174.600 -0.074 0.000 1.146 84 S CA -0.648 57.491 58.200 -0.102 0.000 1.043 84 S CB 1.658 64.805 63.200 -0.088 0.000 1.037 84 S HN 0.791 nan 8.310 nan 0.000 0.520 85 S N 0.570 116.235 115.700 -0.059 0.000 3.247 85 S HA -0.194 4.276 4.470 -0.000 0.000 0.341 85 S C 0.024 174.608 174.600 -0.028 0.000 0.924 85 S CA 0.116 58.293 58.200 -0.038 0.000 1.323 85 S CB -2.044 61.140 63.200 -0.028 0.000 0.918 85 S HN 0.492 nan 8.310 nan 0.000 0.523 86 L N 1.420 122.623 121.223 -0.033 0.000 2.479 86 L HA 0.459 4.799 4.340 -0.000 0.000 0.270 86 L C 1.499 178.374 176.870 0.009 0.000 1.236 86 L CA 0.450 55.279 54.840 -0.017 0.000 0.823 86 L CB 0.197 42.241 42.059 -0.026 0.000 1.098 86 L HN 0.509 nan 8.230 nan 0.000 0.500 87 R N -0.577 119.940 120.500 0.029 0.000 2.947 87 R HA 0.375 4.715 4.340 -0.000 0.000 0.253 87 R C 1.057 177.390 176.300 0.056 0.000 1.208 87 R CA -0.009 56.114 56.100 0.040 0.000 1.012 87 R CB 1.038 31.365 30.300 0.046 0.000 1.267 87 R HN 0.690 nan 8.270 nan 0.000 0.473 88 S N 0.496 116.231 115.700 0.058 0.000 2.356 88 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 88 S C 1.387 176.034 174.600 0.078 0.000 1.032 88 S CA 1.454 59.695 58.200 0.068 0.000 1.005 88 S CB -0.278 62.959 63.200 0.062 0.000 0.867 88 S HN 0.573 nan 8.310 nan 0.000 0.449 89 E N 2.055 122.301 120.200 0.078 0.000 2.169 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.202 89 E C 1.403 178.069 176.600 0.110 0.000 1.016 89 E CA 1.638 58.093 56.400 0.091 0.000 0.817 89 E CB -0.394 29.364 29.700 0.097 0.000 0.736 89 E HN 0.642 nan 8.360 nan 0.000 0.462 90 D N 0.129 120.598 120.400 0.116 0.000 2.363 90 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 90 D C -0.000 176.426 176.300 0.210 0.000 0.994 90 D CA 0.502 54.604 54.000 0.170 0.000 0.890 90 D CB -0.274 40.599 40.800 0.121 0.000 0.906 90 D HN 0.095 nan 8.370 nan 0.000 0.530 91 T N 1.457 116.091 114.554 0.133 0.000 2.793 91 T HA 0.435 4.785 4.350 -0.000 0.000 0.289 91 T C 0.368 175.105 174.700 0.062 0.000 0.956 91 T CA -0.095 62.074 62.100 0.115 0.000 1.177 91 T CB 0.880 69.797 68.868 0.083 0.000 0.897 91 T HN 0.222 nan 8.240 nan 0.000 0.533 92 A N 2.895 125.734 122.820 0.032 0.000 2.415 92 A HA 0.581 4.901 4.320 -0.000 0.000 0.294 92 A C -1.286 176.156 177.584 -0.237 0.000 1.019 92 A CA -0.866 51.081 52.037 -0.149 0.000 0.603 92 A CB 0.679 19.505 19.000 -0.290 0.000 1.382 92 A HN 0.557 nan 8.150 nan 0.000 0.483 93 V N 1.285 121.031 119.914 -0.280 0.000 2.364 93 V HA 0.429 4.548 4.120 -0.000 0.000 0.272 93 V C -1.229 174.672 176.094 -0.321 0.000 1.036 93 V CA -0.016 62.135 62.300 -0.249 0.000 0.880 93 V CB 0.372 32.046 31.823 -0.249 0.000 0.991 93 V HN 0.618 nan 8.190 nan 0.000 0.460 94 Y N 4.988 125.273 120.300 -0.025 0.000 2.341 94 Y HA 0.553 5.103 4.550 -0.000 0.000 0.340 94 Y C -0.101 175.885 175.900 0.144 0.000 0.997 94 Y CA -0.391 57.794 58.100 0.142 0.000 1.149 94 Y CB 0.944 39.480 38.460 0.127 0.000 1.171 94 Y HN 0.491 nan 8.280 nan 0.000 0.494 95 F N 2.669 122.838 119.950 0.365 0.000 2.450 95 F HA 0.554 5.081 4.527 -0.000 0.000 0.332 95 F C 0.279 176.042 175.800 -0.061 0.000 1.093 95 F CA -0.974 57.177 58.000 0.250 0.000 1.003 95 F CB 1.072 40.325 39.000 0.421 0.000 1.151 95 F HN 0.538 nan 8.300 nan 0.000 0.474 96 c N 0.768 119.249 118.600 -0.198 0.000 2.401 96 c HA 0.963 5.533 4.570 -0.000 0.000 0.356 96 c C -0.104 173.655 174.090 -0.552 0.000 1.192 96 c CA -0.557 55.187 56.329 -0.975 0.000 2.028 96 c CB 1.205 42.866 42.510 -1.414 0.000 2.344 96 c HN 0.953 nan 8.230 nan 0.000 0.525 97 T N 0.160 114.330 114.554 -0.640 0.000 2.830 97 T HA 0.496 4.846 4.350 -0.000 0.000 0.322 97 T C -1.558 172.923 174.700 -0.364 0.000 1.501 97 T CA -0.542 61.174 62.100 -0.639 0.000 1.036 97 T CB 1.331 69.380 68.868 -1.365 0.000 1.379 97 T HN 1.177 nan 8.240 nan 0.000 0.493 98 R N 2.514 122.848 120.500 -0.277 0.000 2.338 98 R HA 0.655 4.995 4.340 -0.000 0.000 0.317 98 R C -0.083 176.105 176.300 -0.187 0.000 0.968 98 R CA 0.553 56.551 56.100 -0.169 0.000 0.849 98 R CB 0.830 30.988 30.300 -0.237 0.000 1.128 98 R HN 1.542 nan 8.270 nan 0.000 0.448 99 S N 2.486 118.153 115.700 -0.055 0.000 3.914 99 S HA -0.189 4.281 4.470 -0.000 0.000 0.674 99 S C 0.286 174.713 174.600 -0.289 0.000 1.528 99 S CA 0.057 58.229 58.200 -0.046 0.000 1.636 99 S CB -0.699 62.524 63.200 0.038 0.000 0.356 99 S HN 0.756 nan 8.310 nan 0.000 1.280 100 L N 0.864 121.952 121.223 -0.224 0.000 2.478 100 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 100 L C 1.364 178.105 176.870 -0.215 0.000 1.140 100 L CA 1.288 55.944 54.840 -0.307 0.000 0.842 100 L CB -0.574 41.373 42.059 -0.187 0.000 0.953 100 L HN 0.732 nan 8.230 nan 0.000 0.452 101 N N 0.208 118.821 118.700 -0.145 0.000 2.817 101 N HA 0.148 4.888 4.740 -0.000 0.000 0.234 101 N C 0.114 175.573 175.510 -0.085 0.000 1.066 101 N CA -0.172 52.827 53.050 -0.085 0.000 0.926 101 N CB 0.581 39.041 38.487 -0.044 0.000 1.176 101 N HN -0.017 nan 8.380 nan 0.000 0.506 102 M N 2.818 122.366 119.600 -0.087 0.000 3.722 102 M HA 0.111 4.591 4.480 -0.000 0.000 0.183 102 M C 1.439 177.816 176.300 0.129 0.000 1.485 102 M CA -0.078 55.181 55.300 -0.068 0.000 1.685 102 M CB -0.153 32.442 32.600 -0.008 0.000 1.198 102 M HN 0.675 nan 8.290 nan 0.000 0.494 103 A N -0.164 122.689 122.820 0.055 0.000 1.877 103 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 103 A C 0.374 177.934 177.584 -0.040 0.000 1.186 103 A CA 1.304 53.332 52.037 -0.014 0.000 0.620 103 A CB -0.294 18.660 19.000 -0.076 0.000 0.822 103 A HN 0.530 nan 8.150 nan 0.000 0.443 104 Y N -2.331 117.995 120.300 0.044 0.000 2.320 104 Y HA 0.437 4.987 4.550 -0.000 0.000 0.334 104 Y C -0.221 175.740 175.900 0.101 0.000 1.055 104 Y CA -0.771 57.385 58.100 0.093 0.000 1.143 104 Y CB 0.849 39.292 38.460 -0.028 0.000 1.193 104 Y HN 0.365 nan 8.280 nan 0.000 0.477 105 W N 0.493 121.838 121.300 0.076 0.000 2.894 105 W HA 0.706 5.366 4.660 -0.000 0.000 0.345 105 W C 0.322 176.905 176.519 0.107 0.000 1.152 105 W CA -1.101 56.275 57.345 0.053 0.000 1.089 105 W CB 0.838 30.284 29.460 -0.022 0.000 1.454 105 W HN 0.618 nan 8.180 nan 0.000 0.589 106 G N -0.179 108.862 108.800 0.401 0.000 2.537 106 G HA2 0.397 4.357 3.960 -0.000 0.000 0.297 106 G HA3 0.397 4.357 3.960 -0.000 0.000 0.297 106 G C -0.215 174.924 174.900 0.397 0.000 1.310 106 G CA -0.461 44.810 45.100 0.285 0.000 1.027 106 G HN 0.477 nan 8.290 nan 0.000 0.505 107 Q N -0.945 118.996 119.800 0.236 0.000 2.408 107 Q HA 0.429 4.769 4.340 -0.000 0.000 0.205 107 Q C 1.013 177.036 176.000 0.039 0.000 0.919 107 Q CA 0.355 56.274 55.803 0.193 0.000 0.932 107 Q CB 0.404 29.201 28.738 0.098 0.000 1.058 107 Q HN 1.289 nan 8.270 nan 0.000 0.517 108 G N -0.218 108.518 108.800 -0.105 0.000 2.692 108 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 108 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 108 G C -0.706 174.056 174.900 -0.229 0.000 1.243 108 G CA -0.495 44.256 45.100 -0.582 0.000 0.782 108 G HN 0.050 nan 8.290 nan 0.000 0.625 109 T N 1.921 116.389 114.554 -0.145 0.000 2.881 109 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 109 T C -0.253 174.449 174.700 0.003 0.000 0.990 109 T CA -0.529 61.560 62.100 -0.019 0.000 0.976 109 T CB 1.537 70.446 68.868 0.069 0.000 0.970 109 T HN 1.145 nan 8.240 nan 0.000 0.438 110 L N 5.845 127.053 121.223 -0.024 0.000 2.342 110 L HA 0.470 4.810 4.340 -0.000 0.000 0.285 110 L C -0.585 176.312 176.870 0.046 0.000 1.095 110 L CA -0.320 54.516 54.840 -0.006 0.000 0.843 110 L CB -0.066 41.962 42.059 -0.052 0.000 1.201 110 L HN 0.421 nan 8.230 nan 0.000 0.445 111 V N 5.293 125.289 119.914 0.136 0.000 2.385 111 V HA 0.364 4.484 4.120 -0.000 0.000 0.269 111 V C 0.340 176.496 176.094 0.104 0.000 1.043 111 V CA -0.315 62.058 62.300 0.121 0.000 0.906 111 V CB 1.281 33.191 31.823 0.144 0.000 0.995 111 V HN 0.867 nan 8.190 nan 0.000 0.467 112 T N 4.943 119.537 114.554 0.066 0.000 2.749 112 T HA 0.409 4.759 4.350 -0.000 0.000 0.287 112 T C -0.159 174.606 174.700 0.107 0.000 0.970 112 T CA -0.387 61.757 62.100 0.073 0.000 0.980 112 T CB 1.439 70.325 68.868 0.030 0.000 0.924 112 T HN 0.271 nan 8.240 nan 0.000 0.456 113 V N 3.715 123.695 119.914 0.110 0.000 2.304 113 V HA 0.521 4.641 4.120 -0.000 0.000 0.262 113 V C 0.216 176.384 176.094 0.124 0.000 1.061 113 V CA -0.203 62.155 62.300 0.097 0.000 0.872 113 V CB 0.627 32.493 31.823 0.073 0.000 1.077 113 V HN 0.938 nan 8.190 nan 0.000 0.480 114 S N 2.532 118.318 115.700 0.143 0.000 2.547 114 S HA 0.374 4.844 4.470 -0.000 0.000 0.281 114 S C 1.169 175.785 174.600 0.026 0.000 1.118 114 S CA 0.043 58.321 58.200 0.130 0.000 0.947 114 S CB 2.112 65.501 63.200 0.315 0.000 1.053 114 S HN 0.836 nan 8.310 nan 0.000 0.482 115 S N 3.596 119.284 115.700 -0.020 0.000 2.382 115 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 115 S C 1.117 175.648 174.600 -0.114 0.000 1.027 115 S CA 0.622 58.791 58.200 -0.052 0.000 0.991 115 S CB -0.819 62.351 63.200 -0.051 0.000 0.823 115 S HN 1.180 nan 8.310 nan 0.000 0.469 116 A N 1.638 124.328 122.820 -0.217 0.000 2.520 116 A HA 0.481 4.801 4.320 -0.000 0.000 0.235 116 A C 0.557 177.929 177.584 -0.353 0.000 1.065 116 A CA 0.036 51.834 52.037 -0.399 0.000 0.764 116 A CB -0.021 18.491 19.000 -0.813 0.000 1.002 116 A HN 0.425 nan 8.150 nan 0.000 0.502 117 S N -0.579 114.949 115.700 -0.287 0.000 2.693 117 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 117 S C 0.554 175.096 174.600 -0.096 0.000 1.192 117 S CA 0.226 58.344 58.200 -0.137 0.000 0.994 117 S CB 0.778 63.932 63.200 -0.078 0.000 1.012 117 S HN 1.128 nan 8.310 nan 0.000 0.550 118 T N 2.009 116.603 114.554 0.067 0.000 2.814 118 T HA 0.312 4.662 4.350 -0.000 0.000 0.297 118 T C -0.490 174.321 174.700 0.185 0.000 0.956 118 T CA -0.239 61.989 62.100 0.214 0.000 1.123 118 T CB -0.109 68.868 68.868 0.182 0.000 0.902 118 T HN 0.598 nan 8.240 nan 0.000 0.528 119 K N 3.709 124.271 120.400 0.269 0.000 2.316 119 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 119 K C 0.435 177.190 176.600 0.258 0.000 0.934 119 K CA -0.904 55.502 56.287 0.199 0.000 0.802 119 K CB 1.429 34.008 32.500 0.132 0.000 1.171 119 K HN 0.747 nan 8.250 nan 0.000 0.426 120 G N 2.904 111.820 108.800 0.194 0.000 2.572 120 G HA2 0.321 4.281 3.960 -0.000 0.000 0.261 120 G HA3 0.321 4.281 3.960 -0.000 0.000 0.261 120 G C -2.455 172.483 174.900 0.064 0.000 1.197 120 G CA -1.096 44.120 45.100 0.193 0.000 0.870 120 G HN 0.525 nan 8.290 nan 0.000 0.548 121 P HA 0.304 nan 4.420 nan 0.000 0.290 121 P C -0.676 176.500 177.300 -0.207 0.000 1.275 121 P CA -0.482 62.517 63.100 -0.168 0.000 0.841 121 P CB 1.867 33.326 31.700 -0.401 0.000 1.042 122 S N 1.049 116.572 115.700 -0.295 0.000 2.499 122 S HA 0.334 4.804 4.470 -0.000 0.000 0.279 122 S C 0.211 174.413 174.600 -0.664 0.000 1.219 122 S CA -0.583 57.334 58.200 -0.472 0.000 1.062 122 S CB 0.631 63.475 63.200 -0.594 0.000 0.978 122 S HN 0.241 nan 8.310 nan 0.000 0.489 123 V N 4.872 124.454 119.914 -0.554 0.000 2.266 123 V HA 0.375 4.495 4.120 -0.000 0.000 0.271 123 V C -0.902 175.039 176.094 -0.256 0.000 1.032 123 V CA -0.564 61.492 62.300 -0.407 0.000 0.806 123 V CB -0.715 30.967 31.823 -0.235 0.000 1.052 123 V HN 0.667 nan 8.190 nan 0.000 0.449 124 F N 5.891 125.826 119.950 -0.024 0.000 2.370 124 F HA 0.666 5.193 4.527 -0.000 0.000 0.324 124 F C -1.767 174.043 175.800 0.017 0.000 1.116 124 F CA -2.875 55.124 58.000 -0.001 0.000 1.123 124 F CB 0.658 39.659 39.000 0.002 0.000 1.238 124 F HN 0.236 nan 8.300 nan 0.000 0.536 125 P HA 0.434 nan 4.420 nan 0.000 0.290 125 P C -1.324 176.065 177.300 0.149 0.000 1.283 125 P CA -0.457 62.749 63.100 0.178 0.000 0.869 125 P CB 2.122 33.912 31.700 0.150 0.000 1.100 126 L N 1.748 123.059 121.223 0.147 0.000 2.337 126 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 126 L C 0.616 177.534 176.870 0.081 0.000 1.018 126 L CA -0.764 54.135 54.840 0.099 0.000 0.876 126 L CB 1.076 43.193 42.059 0.096 0.000 1.236 126 L HN 0.394 nan 8.230 nan 0.000 0.436 127 A N 4.597 127.454 122.820 0.061 0.000 2.340 127 A HA 0.694 5.014 4.320 -0.000 0.000 0.268 127 A C -2.113 175.488 177.584 0.027 0.000 1.100 127 A CA -1.103 50.965 52.037 0.051 0.000 0.803 127 A CB -0.046 18.982 19.000 0.047 0.000 1.043 127 A HN 0.421 nan 8.150 nan 0.000 0.488 128 P HA -0.014 nan 4.420 nan 0.000 0.273 128 P C 1.024 178.327 177.300 0.005 0.000 1.248 128 P CA 0.635 63.739 63.100 0.007 0.000 0.817 128 P CB 0.419 32.129 31.700 0.017 0.000 0.995 129 S N -1.939 113.761 115.700 -0.001 0.000 2.355 129 S HA 0.165 4.635 4.470 -0.000 0.000 0.216 129 S C 0.488 175.087 174.600 -0.002 0.000 1.037 129 S CA 0.572 58.770 58.200 -0.003 0.000 0.955 129 S CB -0.149 63.047 63.200 -0.007 0.000 0.877 129 S HN 0.442 nan 8.310 nan 0.000 0.488 130 S N -0.516 115.183 115.700 -0.002 0.000 2.636 130 S HA 0.450 4.920 4.470 -0.000 0.000 0.266 130 S C -1.658 172.940 174.600 -0.002 0.000 1.147 130 S CA -0.947 57.251 58.200 -0.003 0.000 0.815 130 S CB 1.667 64.862 63.200 -0.008 0.000 1.119 130 S HN 0.483 nan 8.310 nan 0.000 0.470 131 K N 0.730 121.128 120.400 -0.003 0.000 2.201 131 K HA 0.507 4.827 4.320 -0.000 0.000 0.278 131 K C 0.287 176.881 176.600 -0.009 0.000 1.027 131 K CA 0.164 56.450 56.287 -0.003 0.000 0.909 131 K CB 0.456 32.956 32.500 -0.001 0.000 1.062 131 K HN 0.652 nan 8.250 nan 0.000 0.465 132 S N 1.259 116.954 115.700 -0.009 0.000 2.749 132 S HA -0.207 4.263 4.470 -0.000 0.000 0.265 132 S C 1.011 175.599 174.600 -0.019 0.000 1.307 132 S CA 1.977 60.169 58.200 -0.014 0.000 1.452 132 S CB -1.066 62.125 63.200 -0.016 0.000 1.834 132 S HN 0.891 nan 8.310 nan 0.000 0.691 133 T N 0.435 114.979 114.554 -0.018 0.000 3.085 133 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 133 T C 1.238 175.928 174.700 -0.018 0.000 1.127 133 T CA 1.156 63.244 62.100 -0.021 0.000 1.103 133 T CB -0.064 68.793 68.868 -0.019 0.000 0.921 133 T HN 0.452 nan 8.240 nan 0.000 0.510 134 S N 0.434 116.125 115.700 -0.015 0.000 2.622 134 S HA 0.431 4.901 4.470 -0.000 0.000 0.236 134 S C 1.802 176.391 174.600 -0.017 0.000 0.956 134 S CA -0.005 58.186 58.200 -0.015 0.000 0.971 134 S CB -0.153 63.038 63.200 -0.015 0.000 0.782 134 S HN 0.659 nan 8.310 nan 0.000 0.468 135 G N 2.311 111.100 108.800 -0.018 0.000 3.284 135 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.351 135 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.351 135 G C 0.999 175.889 174.900 -0.017 0.000 1.232 135 G CA 0.692 45.781 45.100 -0.019 0.000 1.001 135 G HN 0.682 nan 8.290 nan 0.000 0.639 136 G N -1.580 107.209 108.800 -0.017 0.000 2.768 136 G HA2 0.462 4.422 3.960 -0.000 0.000 0.201 136 G HA3 0.462 4.422 3.960 -0.000 0.000 0.201 136 G C 0.430 175.319 174.900 -0.018 0.000 1.089 136 G CA 1.513 46.604 45.100 -0.016 0.000 0.787 136 G HN 1.214 nan 8.290 nan 0.000 0.547 137 T N 0.583 115.123 114.554 -0.023 0.000 2.881 137 T HA 0.716 5.066 4.350 -0.000 0.000 0.290 137 T C -0.618 174.059 174.700 -0.037 0.000 1.000 137 T CA -0.171 61.909 62.100 -0.033 0.000 0.978 137 T CB 2.132 70.975 68.868 -0.042 0.000 0.997 137 T HN 0.413 nan 8.240 nan 0.000 0.443 138 A N 1.882 124.674 122.820 -0.047 0.000 2.354 138 A HA 0.971 5.291 4.320 -0.000 0.000 0.321 138 A C -0.519 177.013 177.584 -0.086 0.000 1.125 138 A CA -1.008 51.000 52.037 -0.049 0.000 0.799 138 A CB 1.216 20.198 19.000 -0.029 0.000 1.293 138 A HN 1.108 nan 8.150 nan 0.000 0.452 139 A N 0.871 123.645 122.820 -0.076 0.000 2.303 139 A HA 0.702 5.021 4.320 -0.000 0.000 0.320 139 A C -0.415 177.108 177.584 -0.101 0.000 1.192 139 A CA -0.422 51.554 52.037 -0.102 0.000 0.821 139 A CB 0.076 19.041 19.000 -0.059 0.000 1.188 139 A HN 1.767 nan 8.150 nan 0.000 0.492 140 L N 0.512 121.631 121.223 -0.174 0.000 2.350 140 L HA 1.095 5.435 4.340 -0.000 0.000 0.260 140 L C -0.041 176.728 176.870 -0.168 0.000 1.015 140 L CA -0.592 54.166 54.840 -0.136 0.000 0.821 140 L CB 2.175 44.138 42.059 -0.160 0.000 1.370 140 L HN 0.992 nan 8.230 nan 0.000 0.416 141 G N -0.496 108.329 108.800 0.042 0.000 2.489 141 G HA2 0.521 4.481 3.960 -0.000 0.000 0.305 141 G HA3 0.521 4.481 3.960 -0.000 0.000 0.305 141 G C -2.081 173.109 174.900 0.483 0.000 1.311 141 G CA -0.536 44.738 45.100 0.290 0.000 0.813 141 G HN 0.787 nan 8.290 nan 0.000 0.480 142 c N -0.399 118.494 118.600 0.489 0.000 2.507 142 c HA 0.746 5.316 4.570 -0.000 0.000 0.319 142 c C -0.504 173.656 174.090 0.117 0.000 1.208 142 c CA -0.501 55.949 56.329 0.203 0.000 1.619 142 c CB 0.757 43.242 42.510 -0.042 0.000 2.230 142 c HN 0.795 nan 8.230 nan 0.000 0.492 143 L N 5.065 126.334 121.223 0.077 0.000 2.324 143 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 143 L C -0.611 176.217 176.870 -0.070 0.000 1.012 143 L CA 0.143 55.010 54.840 0.045 0.000 0.859 143 L CB 0.891 43.021 42.059 0.118 0.000 1.224 143 L HN 0.476 nan 8.230 nan 0.000 0.429 144 V N 5.148 124.973 119.914 -0.147 0.000 2.370 144 V HA 0.312 4.432 4.120 -0.000 0.000 0.257 144 V C 0.459 176.381 176.094 -0.286 0.000 1.064 144 V CA -0.270 61.847 62.300 -0.304 0.000 0.975 144 V CB 0.072 31.651 31.823 -0.406 0.000 1.067 144 V HN 0.755 nan 8.190 nan 0.000 0.485 145 K N 2.902 123.140 120.400 -0.269 0.000 2.208 145 K HA 0.377 4.697 4.320 -0.000 0.000 0.247 145 K C -0.464 176.114 176.600 -0.037 0.000 0.953 145 K CA -0.697 55.530 56.287 -0.100 0.000 0.837 145 K CB 1.033 33.537 32.500 0.007 0.000 1.131 145 K HN 0.617 nan 8.250 nan 0.000 0.431 146 D N 2.111 122.585 120.400 0.123 0.000 2.927 146 D HA -0.229 4.411 4.640 -0.000 0.000 0.236 146 D C -1.173 175.255 176.300 0.213 0.000 1.163 146 D CA 1.295 55.391 54.000 0.161 0.000 0.801 146 D CB -1.133 39.721 40.800 0.090 0.000 0.975 146 D HN 0.519 nan 8.370 nan 0.000 0.413 147 Y N -1.864 118.420 120.300 -0.026 0.000 2.659 147 Y HA 0.812 5.362 4.550 -0.000 0.000 0.333 147 Y C -0.676 175.275 175.900 0.085 0.000 1.064 147 Y CA -1.621 56.425 58.100 -0.090 0.000 1.141 147 Y CB 1.879 40.103 38.460 -0.394 0.000 1.316 147 Y HN 0.003 nan 8.280 nan 0.000 0.509 148 F N 2.311 122.158 119.950 -0.171 0.000 2.669 148 F HA 0.482 5.009 4.527 -0.000 0.000 0.315 148 F C -3.001 172.904 175.800 0.176 0.000 1.109 148 F CA -1.669 56.276 58.000 -0.093 0.000 1.028 148 F CB 2.455 41.409 39.000 -0.077 0.000 1.287 148 F HN 0.373 nan 8.300 nan 0.000 0.452 149 P HA 0.264 nan 4.420 nan 0.000 0.325 149 P C -1.111 176.039 177.300 -0.250 0.000 1.298 149 P CA -0.258 62.481 63.100 -0.601 0.000 0.771 149 P CB 1.241 32.701 31.700 -0.400 0.000 1.389 150 E N 0.417 120.420 120.200 -0.328 0.000 2.404 150 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 150 E C -1.826 174.722 176.600 -0.086 0.000 1.074 150 E CA -0.803 55.408 56.400 -0.316 0.000 0.917 150 E CB -0.085 29.352 29.700 -0.438 0.000 0.965 150 E HN 0.426 nan 8.360 nan 0.000 0.433 151 P HA 0.348 nan 4.420 nan 0.000 0.295 151 P C -1.201 176.287 177.300 0.314 0.000 1.311 151 P CA -0.672 62.480 63.100 0.086 0.000 1.050 151 P CB 2.193 33.898 31.700 0.010 0.000 1.488 152 V N -0.312 119.808 119.914 0.344 0.000 3.019 152 V HA 0.713 4.833 4.120 -0.000 0.000 0.317 152 V C -0.979 175.170 176.094 0.092 0.000 1.094 152 V CA -0.397 62.059 62.300 0.261 0.000 1.000 152 V CB 1.998 33.875 31.823 0.089 0.000 1.060 152 V HN 0.646 nan 8.190 nan 0.000 0.443 153 T N 4.076 118.649 114.554 0.033 0.000 2.890 153 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 153 T C -0.931 173.734 174.700 -0.058 0.000 0.993 153 T CA -0.290 61.808 62.100 -0.004 0.000 0.979 153 T CB 1.256 70.125 68.868 0.002 0.000 0.967 153 T HN 0.560 nan 8.240 nan 0.000 0.441 154 V N 3.642 123.510 119.914 -0.076 0.000 2.459 154 V HA 0.812 4.932 4.120 -0.000 0.000 0.295 154 V C 0.107 176.105 176.094 -0.159 0.000 1.029 154 V CA -0.676 61.525 62.300 -0.165 0.000 0.874 154 V CB 1.622 33.339 31.823 -0.176 0.000 0.985 154 V HN 1.049 nan 8.190 nan 0.000 0.438 155 S N 3.090 118.640 115.700 -0.251 0.000 2.595 155 S HA 0.790 5.260 4.470 -0.000 0.000 0.281 155 S C -1.649 172.769 174.600 -0.303 0.000 1.117 155 S CA -0.836 57.275 58.200 -0.147 0.000 0.873 155 S CB 1.655 64.824 63.200 -0.051 0.000 1.108 155 S HN 0.499 nan 8.310 nan 0.000 0.477 156 W N 0.831 122.138 121.300 0.012 0.000 2.606 156 W HA 0.540 5.200 4.660 -0.000 0.000 0.332 156 W C 0.018 176.565 176.519 0.046 0.000 1.052 156 W CA -0.268 57.094 57.345 0.027 0.000 1.223 156 W CB 0.623 30.088 29.460 0.009 0.000 1.383 156 W HN 0.840 nan 8.180 nan 0.000 0.524 157 N N 1.566 120.446 118.700 0.300 0.000 2.707 157 N HA -0.239 4.501 4.740 -0.000 0.000 0.253 157 N C -0.056 175.527 175.510 0.121 0.000 0.998 157 N CA 1.512 54.685 53.050 0.206 0.000 0.751 157 N CB -1.620 37.013 38.487 0.243 0.000 0.920 157 N HN 0.503 nan 8.380 nan 0.000 0.539 158 S N -1.801 113.942 115.700 0.072 0.000 3.524 158 S HA -0.102 4.368 4.470 -0.000 0.000 0.377 158 S C 1.444 176.074 174.600 0.051 0.000 0.949 158 S CA 1.763 59.987 58.200 0.040 0.000 1.264 158 S CB -1.494 61.724 63.200 0.029 0.000 0.918 158 S HN 1.449 nan 8.310 nan 0.000 0.517 159 G N -0.460 108.380 108.800 0.067 0.000 2.234 159 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 159 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 159 G C 0.977 175.922 174.900 0.075 0.000 0.987 159 G CA 1.033 46.172 45.100 0.065 0.000 0.625 159 G HN 1.603 nan 8.290 nan 0.000 0.532 160 A N 0.026 122.899 122.820 0.088 0.000 1.840 160 A HA 0.440 4.760 4.320 -0.000 0.000 0.214 160 A C 1.452 179.095 177.584 0.098 0.000 1.198 160 A CA 1.343 53.430 52.037 0.084 0.000 0.608 160 A CB -0.177 18.876 19.000 0.088 0.000 0.839 160 A HN 1.021 nan 8.150 nan 0.000 0.443 161 L N 1.044 122.355 121.223 0.146 0.000 2.385 161 L HA 0.176 4.516 4.340 -0.000 0.000 0.281 161 L C 1.136 178.071 176.870 0.108 0.000 1.106 161 L CA 0.783 55.699 54.840 0.126 0.000 0.856 161 L CB 1.116 43.278 42.059 0.173 0.000 1.186 161 L HN 0.563 nan 8.230 nan 0.000 0.453 162 T N 1.074 115.653 114.554 0.042 0.000 3.176 162 T HA 0.012 4.362 4.350 -0.000 0.000 0.259 162 T C 0.861 175.540 174.700 -0.035 0.000 0.978 162 T CA 0.190 62.308 62.100 0.029 0.000 1.050 162 T CB 0.289 69.174 68.868 0.028 0.000 1.136 162 T HN 0.469 nan 8.240 nan 0.000 0.465 163 S N 0.374 116.044 115.700 -0.050 0.000 2.544 163 S HA 0.421 4.891 4.470 -0.000 0.000 0.290 163 S C 1.431 175.937 174.600 -0.158 0.000 1.276 163 S CA 1.123 59.273 58.200 -0.084 0.000 1.075 163 S CB -0.403 62.761 63.200 -0.060 0.000 0.849 163 S HN 1.290 nan 8.310 nan 0.000 0.494 164 G N 2.512 111.189 108.800 -0.206 0.000 2.179 164 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 164 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 164 G C 0.240 174.847 174.900 -0.489 0.000 0.977 164 G CA 0.136 45.039 45.100 -0.329 0.000 0.641 164 G HN 1.716 nan 8.290 nan 0.000 0.533 165 V N -1.983 117.716 119.914 -0.358 0.000 2.775 165 V HA 0.723 4.843 4.120 -0.000 0.000 0.299 165 V C 0.225 176.151 176.094 -0.280 0.000 1.062 165 V CA -0.735 61.400 62.300 -0.275 0.000 1.063 165 V CB 1.340 33.155 31.823 -0.014 0.000 0.994 165 V HN 0.323 nan 8.190 nan 0.000 0.483 166 H N 1.685 120.772 119.070 0.029 0.000 3.108 166 H HA 0.410 4.966 4.556 -0.000 0.000 0.301 166 H C -0.515 174.856 175.328 0.072 0.000 1.139 166 H CA -0.506 55.514 56.048 -0.047 0.000 1.552 166 H CB 1.433 31.127 29.762 -0.114 0.000 1.663 166 H HN 0.819 nan 8.280 nan 0.000 0.517 167 T N 5.018 119.668 114.554 0.161 0.000 2.747 167 T HA 0.256 4.606 4.350 -0.000 0.000 0.301 167 T C 0.771 175.525 174.700 0.092 0.000 0.952 167 T CA -0.326 61.896 62.100 0.204 0.000 0.983 167 T CB -0.286 68.662 68.868 0.133 0.000 0.930 167 T HN 0.181 nan 8.240 nan 0.000 0.494 168 F N 3.491 123.489 119.950 0.080 0.000 2.485 168 F HA 0.294 4.821 4.527 -0.000 0.000 0.327 168 F C -1.590 174.228 175.800 0.030 0.000 1.203 168 F CA -2.091 55.934 58.000 0.041 0.000 1.295 168 F CB 0.002 39.024 39.000 0.037 0.000 1.191 168 F HN 0.305 nan 8.300 nan 0.000 0.588 169 P HA 0.196 nan 4.420 nan 0.000 0.276 169 P C -0.951 176.413 177.300 0.108 0.000 1.230 169 P CA -0.254 62.898 63.100 0.087 0.000 0.776 169 P CB 0.807 32.535 31.700 0.047 0.000 0.888 170 A N 2.885 125.740 122.820 0.059 0.000 2.475 170 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 170 A C -0.250 177.387 177.584 0.089 0.000 1.087 170 A CA 0.260 52.346 52.037 0.081 0.000 0.779 170 A CB -0.045 18.950 19.000 -0.008 0.000 1.036 170 A HN 0.388 nan 8.150 nan 0.000 0.506 171 V N 1.100 121.128 119.914 0.190 0.000 2.623 171 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 171 V C -0.663 175.633 176.094 0.337 0.000 1.054 171 V CA -0.592 61.834 62.300 0.210 0.000 0.882 171 V CB 1.410 33.320 31.823 0.145 0.000 1.002 171 V HN 0.812 nan 8.190 nan 0.000 0.424 172 L N 4.550 125.976 121.223 0.339 0.000 2.315 172 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 172 L C 0.419 177.333 176.870 0.072 0.000 1.089 172 L CA 0.705 55.653 54.840 0.178 0.000 0.833 172 L CB 0.756 42.889 42.059 0.123 0.000 1.170 172 L HN 0.752 nan 8.230 nan 0.000 0.442 173 Q N 1.895 121.715 119.800 0.034 0.000 2.382 173 Q HA 0.119 4.459 4.340 -0.000 0.000 0.229 173 Q C 1.220 177.224 176.000 0.007 0.000 1.006 173 Q CA 0.293 56.116 55.803 0.033 0.000 0.916 173 Q CB 1.029 29.792 28.738 0.043 0.000 1.235 173 Q HN 0.764 nan 8.270 nan 0.000 0.512 174 S N 0.217 115.926 115.700 0.015 0.000 2.419 174 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 174 S C 1.685 176.283 174.600 -0.004 0.000 1.016 174 S CA 1.685 59.889 58.200 0.007 0.000 0.974 174 S CB -0.211 62.995 63.200 0.012 0.000 0.786 174 S HN 0.706 nan 8.310 nan 0.000 0.492 175 S N -0.075 115.623 115.700 -0.003 0.000 2.423 175 S HA 0.205 4.675 4.470 -0.000 0.000 0.231 175 S C 1.730 176.311 174.600 -0.032 0.000 1.014 175 S CA 1.116 59.309 58.200 -0.011 0.000 0.965 175 S CB -0.803 62.399 63.200 0.004 0.000 0.785 175 S HN 1.320 nan 8.310 nan 0.000 0.495 176 G N -0.131 108.643 108.800 -0.043 0.000 2.163 176 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.213 176 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.213 176 G C -0.379 174.487 174.900 -0.056 0.000 0.991 176 G CA 0.008 45.071 45.100 -0.062 0.000 0.653 176 G HN 0.434 nan 8.290 nan 0.000 0.518 177 L N -0.152 121.033 121.223 -0.064 0.000 2.319 177 L HA 0.808 5.148 4.340 -0.000 0.000 0.267 177 L C 0.174 176.963 176.870 -0.134 0.000 1.011 177 L CA -1.818 53.002 54.840 -0.034 0.000 0.818 177 L CB 0.787 42.888 42.059 0.069 0.000 1.316 177 L HN 0.061 nan 8.230 nan 0.000 0.432 178 Y N -0.314 119.978 120.300 -0.013 0.000 2.316 178 Y HA 0.656 5.206 4.550 -0.000 0.000 0.324 178 Y C 0.696 176.792 175.900 0.327 0.000 1.267 178 Y CA -0.183 57.912 58.100 -0.009 0.000 1.311 178 Y CB 1.685 39.894 38.460 -0.419 0.000 1.267 178 Y HN 0.571 nan 8.280 nan 0.000 0.516 179 S N 1.626 117.626 115.700 0.499 0.000 2.618 179 S HA 0.861 5.331 4.470 -0.000 0.000 0.277 179 S C -1.754 172.994 174.600 0.247 0.000 1.138 179 S CA -0.680 57.707 58.200 0.311 0.000 0.844 179 S CB 1.137 64.445 63.200 0.180 0.000 1.127 179 S HN 0.686 nan 8.310 nan 0.000 0.474 180 L N 1.188 122.472 121.223 0.101 0.000 2.794 180 L HA 0.722 5.062 4.340 -0.000 0.000 0.261 180 L C -1.903 174.993 176.870 0.045 0.000 0.989 180 L CA -0.268 54.624 54.840 0.087 0.000 0.900 180 L CB 1.713 43.821 42.059 0.081 0.000 1.473 180 L HN 0.673 nan 8.230 nan 0.000 0.414 181 S N 1.515 117.271 115.700 0.093 0.000 2.538 181 S HA 0.631 5.101 4.470 -0.000 0.000 0.288 181 S C -1.081 173.671 174.600 0.253 0.000 1.108 181 S CA -0.594 57.661 58.200 0.092 0.000 0.971 181 S CB 1.746 64.926 63.200 -0.033 0.000 1.041 181 S HN 0.622 nan 8.310 nan 0.000 0.483 182 S N 2.360 118.228 115.700 0.279 0.000 2.530 182 S HA 0.678 5.148 4.470 -0.000 0.000 0.322 182 S C -0.686 174.243 174.600 0.549 0.000 1.085 182 S CA -0.435 58.032 58.200 0.446 0.000 1.096 182 S CB 0.287 63.715 63.200 0.379 0.000 0.988 182 S HN 0.507 nan 8.310 nan 0.000 0.466 183 V N 4.771 124.941 119.914 0.427 0.000 2.769 183 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 183 V C -0.226 175.792 176.094 -0.127 0.000 1.058 183 V CA -0.616 61.782 62.300 0.164 0.000 0.952 183 V CB 1.911 33.859 31.823 0.208 0.000 1.019 183 V HN 0.693 nan 8.190 nan 0.000 0.445 184 V N 2.519 122.177 119.914 -0.426 0.000 2.971 184 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 184 V C -0.347 175.481 176.094 -0.443 0.000 1.130 184 V CA -0.061 61.895 62.300 -0.574 0.000 0.964 184 V CB 2.832 34.040 31.823 -1.025 0.000 1.029 184 V HN 1.086 nan 8.190 nan 0.000 0.427 185 T N 3.276 117.612 114.554 -0.365 0.000 2.795 185 T HA 0.792 5.142 4.350 -0.000 0.000 0.282 185 T C -0.577 173.954 174.700 -0.281 0.000 0.980 185 T CA -0.043 61.901 62.100 -0.260 0.000 1.012 185 T CB 1.099 69.863 68.868 -0.174 0.000 0.936 185 T HN 1.775 nan 8.240 nan 0.000 0.457 186 V N 0.224 119.994 119.914 -0.239 0.000 3.049 186 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 186 V C -3.310 172.746 176.094 -0.064 0.000 1.148 186 V CA -3.170 59.024 62.300 -0.175 0.000 0.990 186 V CB 1.788 33.438 31.823 -0.288 0.000 1.039 186 V HN 0.638 nan 8.190 nan 0.000 0.430 187 P HA 0.277 nan 4.420 nan 0.000 0.267 187 P C 0.748 178.063 177.300 0.025 0.000 1.205 187 P CA 0.292 63.395 63.100 0.005 0.000 0.765 187 P CB 1.075 32.783 31.700 0.014 0.000 0.828 188 S N 0.964 116.670 115.700 0.009 0.000 2.493 188 S HA -0.118 4.352 4.470 -0.000 0.000 0.243 188 S C 1.644 176.255 174.600 0.017 0.000 0.991 188 S CA 1.267 59.475 58.200 0.014 0.000 0.957 188 S CB -0.492 62.708 63.200 -0.000 0.000 0.756 188 S HN 0.491 nan 8.310 nan 0.000 0.521 189 S N 1.864 117.573 115.700 0.016 0.000 2.336 189 S HA -0.075 4.395 4.470 -0.000 0.000 0.214 189 S C 2.232 176.842 174.600 0.016 0.000 1.032 189 S CA 1.220 59.427 58.200 0.011 0.000 1.001 189 S CB -0.683 62.522 63.200 0.008 0.000 0.953 189 S HN 0.506 nan 8.310 nan 0.000 0.430 190 S N 1.582 117.301 115.700 0.033 0.000 2.359 190 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 190 S C 0.975 175.588 174.600 0.022 0.000 1.039 190 S CA 0.440 58.655 58.200 0.025 0.000 1.042 190 S CB -0.813 62.439 63.200 0.087 0.000 0.915 190 S HN 0.466 nan 8.310 nan 0.000 0.439 191 L N 1.878 123.159 121.223 0.097 0.000 2.908 191 L HA -0.009 4.331 4.340 -0.000 0.000 0.288 191 L C 1.165 178.055 176.870 0.033 0.000 1.067 191 L CA 0.659 55.560 54.840 0.103 0.000 1.021 191 L CB -0.635 41.475 42.059 0.085 0.000 1.453 191 L HN 0.519 nan 8.230 nan 0.000 0.448 192 G N 2.043 110.846 108.800 0.004 0.000 2.436 192 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.204 192 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.204 192 G C 0.791 175.667 174.900 -0.040 0.000 1.026 192 G CA 0.358 45.451 45.100 -0.011 0.000 0.658 192 G HN 0.581 nan 8.290 nan 0.000 0.499 193 T N -0.266 114.255 114.554 -0.055 0.000 3.037 193 T HA 0.348 4.698 4.350 -0.000 0.000 0.252 193 T C 0.840 175.472 174.700 -0.114 0.000 1.073 193 T CA 1.859 63.920 62.100 -0.065 0.000 1.091 193 T CB 0.032 68.873 68.868 -0.045 0.000 0.935 193 T HN 0.483 nan 8.240 nan 0.000 0.488 194 Q N 1.757 121.441 119.800 -0.194 0.000 2.282 194 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 194 Q C -0.528 175.159 176.000 -0.522 0.000 0.964 194 Q CA -0.314 55.277 55.803 -0.353 0.000 0.880 194 Q CB 1.688 30.154 28.738 -0.453 0.000 1.286 194 Q HN 0.130 nan 8.270 nan 0.000 0.445 195 T N 3.796 118.109 114.554 -0.402 0.000 2.817 195 T HA 0.459 4.809 4.350 -0.000 0.000 0.293 195 T C -1.330 173.182 174.700 -0.313 0.000 0.964 195 T CA -0.022 61.914 62.100 -0.272 0.000 1.085 195 T CB 0.108 68.914 68.868 -0.102 0.000 0.921 195 T HN 0.445 nan 8.240 nan 0.000 0.502 196 Y N 6.039 126.392 120.300 0.089 0.000 2.332 196 Y HA 0.495 5.045 4.550 -0.000 0.000 0.326 196 Y C 0.181 176.229 175.900 0.247 0.000 0.978 196 Y CA -1.890 56.305 58.100 0.158 0.000 1.205 196 Y CB 1.112 39.631 38.460 0.097 0.000 1.131 196 Y HN 0.537 nan 8.280 nan 0.000 0.462 197 I N 1.676 122.502 120.570 0.427 0.000 2.498 197 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 197 I C -0.332 175.864 176.117 0.132 0.000 1.032 197 I CA -1.521 59.932 61.300 0.254 0.000 1.073 197 I CB 0.868 38.937 38.000 0.115 0.000 1.251 197 I HN 0.620 nan 8.210 nan 0.000 0.426 198 c N 4.309 122.760 118.600 -0.249 0.000 2.365 198 c HA 0.700 5.270 4.570 -0.000 0.000 0.351 198 c C -0.155 173.671 174.090 -0.440 0.000 1.240 198 c CA -0.481 55.336 56.329 -0.852 0.000 2.062 198 c CB -0.124 41.357 42.510 -1.716 0.000 2.387 198 c HN 0.839 nan 8.230 nan 0.000 0.537 199 N N 2.530 121.001 118.700 -0.381 0.000 2.546 199 N HA 0.505 5.245 4.740 -0.000 0.000 0.238 199 N C -0.615 174.762 175.510 -0.222 0.000 0.984 199 N CA -0.443 52.476 53.050 -0.218 0.000 0.935 199 N CB 1.412 39.821 38.487 -0.129 0.000 1.122 199 N HN 0.646 nan 8.380 nan 0.000 0.510 200 V N 1.879 121.674 119.914 -0.199 0.000 2.686 200 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 200 V C 0.045 176.082 176.094 -0.095 0.000 1.057 200 V CA -0.539 61.658 62.300 -0.171 0.000 1.012 200 V CB 1.331 33.038 31.823 -0.192 0.000 1.006 200 V HN 0.729 nan 8.190 nan 0.000 0.477 201 N N 1.614 120.282 118.700 -0.052 0.000 2.629 201 N HA 0.167 4.907 4.740 -0.000 0.000 0.277 201 N C -1.051 174.511 175.510 0.086 0.000 1.188 201 N CA -0.459 52.594 53.050 0.005 0.000 0.835 201 N CB 0.887 39.367 38.487 -0.012 0.000 1.420 201 N HN 0.838 nan 8.380 nan 0.000 0.542 202 H N 3.928 122.999 119.070 0.001 0.000 2.643 202 H HA 0.250 4.806 4.556 -0.000 0.000 0.259 202 H C 0.313 175.673 175.328 0.054 0.000 1.298 202 H CA -0.263 55.824 56.048 0.064 0.000 1.301 202 H CB 0.743 30.581 29.762 0.126 0.000 1.422 202 H HN 0.503 nan 8.280 nan 0.000 0.521 203 K N 2.835 123.157 120.400 -0.129 0.000 2.160 203 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 203 K C -1.029 175.420 176.600 -0.253 0.000 1.047 203 K CA 1.292 57.489 56.287 -0.151 0.000 0.930 203 K CB -0.514 31.936 32.500 -0.084 0.000 0.720 203 K HN 0.483 nan 8.250 nan 0.000 0.450 204 P HA -0.160 nan 4.420 nan 0.000 0.216 204 P C 1.037 178.195 177.300 -0.236 0.000 1.150 204 P CA 1.547 64.424 63.100 -0.372 0.000 0.837 204 P CB 0.111 31.543 31.700 -0.447 0.000 0.786 205 S N -3.174 112.363 115.700 -0.272 0.000 2.593 205 S HA 0.165 4.635 4.470 -0.000 0.000 0.236 205 S C 0.355 174.961 174.600 0.011 0.000 0.991 205 S CA -0.458 57.746 58.200 0.007 0.000 0.963 205 S CB -1.255 62.079 63.200 0.224 0.000 0.865 205 S HN -0.001 nan 8.310 nan 0.000 0.488 206 N N 2.202 120.875 118.700 -0.046 0.000 2.699 206 N HA -0.150 4.590 4.740 -0.000 0.000 0.256 206 N C -0.518 175.001 175.510 0.015 0.000 0.993 206 N CA 1.258 54.296 53.050 -0.019 0.000 0.759 206 N CB -1.405 37.072 38.487 -0.016 0.000 0.906 206 N HN 0.807 nan 8.380 nan 0.000 0.541 207 T N -2.548 112.033 114.554 0.045 0.000 2.812 207 T HA 0.707 5.057 4.350 -0.000 0.000 0.282 207 T C -0.300 174.422 174.700 0.036 0.000 0.990 207 T CA -0.945 61.186 62.100 0.052 0.000 0.960 207 T CB 2.208 71.129 68.868 0.089 0.000 0.948 207 T HN -0.051 nan 8.240 nan 0.000 0.438 208 K N 2.032 122.436 120.400 0.007 0.000 2.324 208 K HA 0.812 5.132 4.320 -0.000 0.000 0.253 208 K C -1.075 175.508 176.600 -0.029 0.000 0.932 208 K CA -0.714 55.566 56.287 -0.012 0.000 0.799 208 K CB 2.379 34.870 32.500 -0.014 0.000 1.154 208 K HN 0.585 nan 8.250 nan 0.000 0.425 209 V N 1.659 121.540 119.914 -0.054 0.000 2.962 209 V HA 0.464 4.584 4.120 -0.000 0.000 0.313 209 V C -1.116 174.929 176.094 -0.082 0.000 1.099 209 V CA -0.782 61.479 62.300 -0.066 0.000 0.971 209 V CB 2.391 34.158 31.823 -0.093 0.000 1.028 209 V HN 0.768 nan 8.190 nan 0.000 0.430 210 D N 2.358 122.719 120.400 -0.066 0.000 2.849 210 D HA 0.164 4.804 4.640 -0.000 0.000 0.314 210 D C -0.404 175.869 176.300 -0.044 0.000 1.210 210 D CA -0.483 53.477 54.000 -0.067 0.000 0.756 210 D CB 1.496 42.272 40.800 -0.040 0.000 1.222 210 D HN 0.357 nan 8.370 nan 0.000 0.521 211 K N 1.669 122.034 120.400 -0.058 0.000 2.412 211 K HA 0.037 4.357 4.320 -0.000 0.000 0.281 211 K C 0.063 176.680 176.600 0.028 0.000 1.027 211 K CA -0.163 56.119 56.287 -0.009 0.000 0.989 211 K CB 0.840 33.337 32.500 -0.005 0.000 0.935 211 K HN -0.015 nan 8.250 nan 0.000 0.475 212 K N 4.206 124.645 120.400 0.064 0.000 2.253 212 K HA 0.208 4.528 4.320 -0.000 0.000 0.277 212 K C -1.217 175.465 176.600 0.136 0.000 1.053 212 K CA -0.685 55.666 56.287 0.108 0.000 0.892 212 K CB 1.213 33.761 32.500 0.080 0.000 1.102 212 K HN 0.398 nan 8.250 nan 0.000 0.469 213 V N 5.319 125.358 119.914 0.209 0.000 2.385 213 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 213 V C -0.853 175.347 176.094 0.175 0.000 1.043 213 V CA -0.208 62.211 62.300 0.198 0.000 0.906 213 V CB 1.135 33.117 31.823 0.264 0.000 0.995 213 V HN 0.832 nan 8.190 nan 0.000 0.467 214 E N 6.683 126.955 120.200 0.120 0.000 2.227 214 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 214 E C -2.501 174.144 176.600 0.075 0.000 0.907 214 E CA -2.058 54.398 56.400 0.093 0.000 0.786 214 E CB 1.594 31.332 29.700 0.063 0.000 1.191 214 E HN 0.528 nan 8.360 nan 0.000 0.411 215 P HA -0.082 nan 4.420 nan 0.000 0.266 215 P C -0.436 176.885 177.300 0.035 0.000 1.180 215 P CA 0.542 63.671 63.100 0.049 0.000 0.765 215 P CB 0.445 32.168 31.700 0.039 0.000 0.806 216 K N 1.936 122.352 120.400 0.027 0.000 2.540 216 K HA 0.321 4.641 4.320 -0.000 0.000 0.218 216 K C -0.995 175.612 176.600 0.011 0.000 1.017 216 K CA -0.230 56.069 56.287 0.019 0.000 1.029 216 K CB 0.230 32.741 32.500 0.018 0.000 1.348 216 K HN 0.317 nan 8.250 nan 0.000 0.508 217 S N 2.795 118.500 115.700 0.009 0.000 2.422 217 S HA 0.407 4.877 4.470 -0.000 0.000 0.308 217 S C -0.528 174.073 174.600 0.002 0.000 1.097 217 S CA -0.722 57.480 58.200 0.004 0.000 1.099 217 S CB 0.590 63.792 63.200 0.003 0.000 0.976 217 S HN 0.550 nan 8.310 nan 0.000 0.471 240 P HA 0.254 nan 4.420 nan 0.000 0.271 240 P C -0.852 176.611 177.300 0.272 0.000 1.216 240 P CA -0.319 62.986 63.100 0.342 0.000 0.776 240 P CB 1.109 32.955 31.700 0.243 0.000 0.881 241 R N 1.620 122.294 120.500 0.289 0.000 2.513 241 R HA 0.211 4.551 4.340 -0.000 0.000 0.301 241 R C -0.158 176.175 176.300 0.055 0.000 0.968 241 R CA -0.665 55.532 56.100 0.162 0.000 0.872 241 R CB 1.332 31.732 30.300 0.166 0.000 1.177 241 R HN 0.497 nan 8.270 nan 0.000 0.444 242 E N 5.765 125.976 120.200 0.020 0.000 2.415 242 E HA 0.061 4.411 4.350 -0.000 0.000 0.260 242 E C -1.958 174.603 176.600 -0.064 0.000 1.016 242 E CA -1.519 54.852 56.400 -0.048 0.000 0.924 242 E CB 0.724 30.418 29.700 -0.010 0.000 0.961 242 E HN 0.304 nan 8.360 nan 0.000 0.459 243 P HA -0.000 nan 4.420 nan 0.000 0.271 243 P C -1.046 176.176 177.300 -0.131 0.000 1.218 243 P CA -0.179 62.877 63.100 -0.073 0.000 0.780 243 P CB 0.868 32.397 31.700 -0.285 0.000 0.901 244 Q N 1.298 121.000 119.800 -0.163 0.000 2.290 244 Q HA 0.395 4.735 4.340 -0.000 0.000 0.259 244 Q C -0.596 175.031 176.000 -0.621 0.000 0.941 244 Q CA -0.730 54.838 55.803 -0.393 0.000 0.912 244 Q CB 1.753 30.226 28.738 -0.441 0.000 1.244 244 Q HN 0.224 nan 8.270 nan 0.000 0.441 245 V N 4.751 124.318 119.914 -0.579 0.000 2.334 245 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 245 V C -1.094 174.806 176.094 -0.323 0.000 1.016 245 V CA -0.708 61.325 62.300 -0.445 0.000 0.832 245 V CB 0.370 32.027 31.823 -0.276 0.000 0.999 245 V HN 0.520 nan 8.190 nan 0.000 0.439 246 Y N 2.097 122.383 120.300 -0.023 0.000 2.393 246 Y HA 0.647 5.197 4.550 -0.000 0.000 0.341 246 Y C 0.637 176.561 175.900 0.040 0.000 0.988 246 Y CA -1.489 56.616 58.100 0.008 0.000 1.078 246 Y CB 2.064 40.535 38.460 0.018 0.000 1.203 246 Y HN 0.655 nan 8.280 nan 0.000 0.453 247 T N 2.512 117.201 114.554 0.225 0.000 2.794 247 T HA 0.843 5.193 4.350 -0.000 0.000 0.280 247 T C -0.815 174.007 174.700 0.203 0.000 0.987 247 T CA -0.738 61.490 62.100 0.213 0.000 0.993 247 T CB 0.343 69.338 68.868 0.210 0.000 0.939 247 T HN 0.502 nan 8.240 nan 0.000 0.449 248 L N 4.584 125.923 121.223 0.193 0.000 2.346 248 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 248 L C -2.222 174.671 176.870 0.039 0.000 1.007 248 L CA -2.609 52.303 54.840 0.121 0.000 0.818 248 L CB 2.112 44.237 42.059 0.109 0.000 1.284 248 L HN 0.472 nan 8.230 nan 0.000 0.424 249 P HA 0.349 nan 4.420 nan 0.000 0.282 249 P C -2.759 174.381 177.300 -0.267 0.000 1.287 249 P CA -1.793 61.189 63.100 -0.197 0.000 0.792 249 P CB -0.012 31.724 31.700 0.059 0.000 1.163 250 P HA 0.035 nan 4.420 nan 0.000 0.275 250 P C 0.182 177.385 177.300 -0.162 0.000 1.228 250 P CA 0.113 63.016 63.100 -0.330 0.000 0.786 250 P CB 0.321 31.743 31.700 -0.464 0.000 0.927 251 S N 1.823 117.452 115.700 -0.119 0.000 2.552 251 S HA -0.014 4.456 4.470 -0.000 0.000 0.289 251 S C 1.623 176.194 174.600 -0.049 0.000 1.304 251 S CA -0.196 57.964 58.200 -0.066 0.000 1.063 251 S CB -0.150 63.013 63.200 -0.062 0.000 0.848 251 S HN 0.364 nan 8.310 nan 0.000 0.499 252 R N 2.608 123.098 120.500 -0.017 0.000 2.170 252 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 252 R C 1.614 177.910 176.300 -0.007 0.000 1.145 252 R CA 2.066 58.168 56.100 0.002 0.000 0.984 252 R CB -0.259 30.051 30.300 0.016 0.000 0.869 252 R HN 0.775 nan 8.270 nan 0.000 0.455 253 D N -0.081 120.308 120.400 -0.018 0.000 2.097 253 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 253 D C 1.609 177.892 176.300 -0.028 0.000 0.989 253 D CA 1.144 55.132 54.000 -0.020 0.000 0.827 253 D CB 0.096 40.881 40.800 -0.025 0.000 0.966 253 D HN 0.215 nan 8.370 nan 0.000 0.456 254 E N -0.262 119.910 120.200 -0.046 0.000 2.409 254 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 254 E C 1.591 178.160 176.600 -0.052 0.000 1.024 254 E CA 0.109 56.473 56.400 -0.060 0.000 0.861 254 E CB -0.042 29.601 29.700 -0.095 0.000 0.788 254 E HN 0.389 nan 8.360 nan 0.000 0.521 255 L N 0.325 121.530 121.223 -0.030 0.000 2.633 255 L HA -0.082 4.258 4.340 -0.000 0.000 0.235 255 L C 2.074 178.947 176.870 0.006 0.000 1.163 255 L CA 0.489 55.329 54.840 -0.000 0.000 0.859 255 L CB -0.089 41.990 42.059 0.034 0.000 0.973 255 L HN 0.139 nan 8.230 nan 0.000 0.451 256 T N -1.086 113.464 114.554 -0.007 0.000 2.809 256 T HA -0.042 4.308 4.350 -0.000 0.000 0.260 256 T C 0.929 175.625 174.700 -0.006 0.000 1.039 256 T CA 0.690 62.788 62.100 -0.004 0.000 1.141 256 T CB 0.101 68.964 68.868 -0.008 0.000 0.869 256 T HN 0.227 nan 8.240 nan 0.000 0.437 257 K N 2.850 123.240 120.400 -0.017 0.000 2.295 257 K HA 0.198 4.518 4.320 -0.000 0.000 0.270 257 K C -0.093 176.498 176.600 -0.015 0.000 1.011 257 K CA -0.418 55.858 56.287 -0.019 0.000 0.953 257 K CB 0.397 32.878 32.500 -0.031 0.000 0.956 257 K HN 0.094 nan 8.250 nan 0.000 0.477 258 N N 2.333 121.027 118.700 -0.010 0.000 2.497 258 N HA -0.042 4.698 4.740 -0.000 0.000 0.271 258 N C -1.214 174.286 175.510 -0.017 0.000 1.142 258 N CA 0.341 53.389 53.050 -0.003 0.000 0.965 258 N CB 0.529 39.017 38.487 0.001 0.000 1.077 258 N HN 0.479 nan 8.380 nan 0.000 0.462 259 Q N 0.066 119.854 119.800 -0.019 0.000 2.238 259 Q HA -0.095 4.245 4.340 -0.000 0.000 0.293 259 Q C -1.419 174.530 176.000 -0.085 0.000 1.068 259 Q CA 0.556 56.332 55.803 -0.046 0.000 0.653 259 Q CB -1.177 27.535 28.738 -0.042 0.000 0.781 259 Q HN 0.551 nan 8.270 nan 0.000 0.319 260 V N 0.142 119.976 119.914 -0.133 0.000 3.177 260 V HA 1.027 5.147 4.120 -0.000 0.000 0.319 260 V C 0.164 176.084 176.094 -0.290 0.000 1.125 260 V CA -0.105 62.066 62.300 -0.214 0.000 1.029 260 V CB 2.344 33.993 31.823 -0.290 0.000 1.119 260 V HN 0.996 nan 8.190 nan 0.000 0.452 261 S N 1.007 116.507 115.700 -0.334 0.000 2.482 261 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 261 S C -0.839 173.484 174.600 -0.462 0.000 1.091 261 S CA -0.761 57.229 58.200 -0.350 0.000 1.057 261 S CB 1.209 64.271 63.200 -0.230 0.000 1.031 261 S HN 0.769 nan 8.310 nan 0.000 0.485 262 L N 2.755 123.660 121.223 -0.531 0.000 2.305 262 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 262 L C -0.097 176.600 176.870 -0.289 0.000 1.013 262 L CA -0.520 53.992 54.840 -0.546 0.000 0.819 262 L CB 1.796 43.353 42.059 -0.838 0.000 1.227 262 L HN 0.692 nan 8.230 nan 0.000 0.417 263 T N 1.235 115.786 114.554 -0.005 0.000 2.902 263 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 263 T C -0.694 174.286 174.700 0.467 0.000 1.009 263 T CA -0.362 61.879 62.100 0.234 0.000 1.051 263 T CB 1.804 70.770 68.868 0.164 0.000 0.999 263 T HN 0.666 nan 8.240 nan 0.000 0.474 264 c N 4.878 123.782 118.600 0.507 0.000 2.442 264 c HA 0.712 5.282 4.570 -0.000 0.000 0.335 264 c C -1.081 173.140 174.090 0.219 0.000 1.134 264 c CA -0.927 55.567 56.329 0.276 0.000 1.344 264 c CB -0.862 41.650 42.510 0.003 0.000 1.956 264 c HN 0.802 nan 8.230 nan 0.000 0.438 265 L N 7.867 129.180 121.223 0.151 0.000 2.272 265 L HA 0.759 5.099 4.340 -0.000 0.000 0.289 265 L C -0.663 176.149 176.870 -0.097 0.000 1.032 265 L CA 0.030 54.863 54.840 -0.013 0.000 0.810 265 L CB 1.522 43.570 42.059 -0.018 0.000 1.205 265 L HN 0.544 nan 8.230 nan 0.000 0.422 266 V N 6.112 125.983 119.914 -0.072 0.000 2.357 266 V HA 0.574 4.694 4.120 -0.000 0.000 0.284 266 V C -0.040 176.178 176.094 0.207 0.000 1.018 266 V CA -0.682 61.590 62.300 -0.047 0.000 0.841 266 V CB 0.908 32.662 31.823 -0.114 0.000 0.991 266 V HN 0.864 nan 8.190 nan 0.000 0.437 267 K N 2.287 122.757 120.400 0.118 0.000 2.409 267 K HA 0.824 5.144 4.320 -0.000 0.000 0.252 267 K C 0.596 177.290 176.600 0.157 0.000 1.036 267 K CA -0.343 56.053 56.287 0.183 0.000 0.871 267 K CB 1.944 34.454 32.500 0.018 0.000 1.374 267 K HN 1.002 nan 8.250 nan 0.000 0.459 268 G N 0.839 109.666 108.800 0.044 0.000 2.283 268 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 268 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 268 G C -0.412 174.532 174.900 0.073 0.000 1.029 268 G CA 0.972 46.079 45.100 0.012 0.000 0.840 268 G HN 0.624 nan 8.290 nan 0.000 0.505 269 F N -1.892 118.094 119.950 0.059 0.000 2.541 269 F HA 0.903 5.430 4.527 -0.000 0.000 0.331 269 F C -0.375 175.599 175.800 0.289 0.000 1.057 269 F CA -2.801 55.217 58.000 0.030 0.000 0.975 269 F CB 1.490 40.399 39.000 -0.150 0.000 1.246 269 F HN 0.312 nan 8.300 nan 0.000 0.484 270 Y N 0.896 121.424 120.300 0.382 0.000 2.465 270 Y HA 0.467 5.017 4.550 -0.000 0.000 0.323 270 Y C -3.249 172.939 175.900 0.480 0.000 1.191 270 Y CA -2.300 56.066 58.100 0.443 0.000 1.082 270 Y CB 1.987 40.583 38.460 0.227 0.000 1.334 270 Y HN 0.467 nan 8.280 nan 0.000 0.449 271 P HA 0.097 nan 4.420 nan 0.000 0.269 271 P C 0.351 177.646 177.300 -0.008 0.000 1.215 271 P CA 0.550 63.282 63.100 -0.613 0.000 0.780 271 P CB 0.878 32.266 31.700 -0.520 0.000 0.898 272 S N -0.865 114.676 115.700 -0.265 0.000 2.520 272 S HA -0.153 4.317 4.470 -0.000 0.000 0.249 272 S C 0.167 174.685 174.600 -0.136 0.000 0.983 272 S CA 0.821 58.715 58.200 -0.510 0.000 0.958 272 S CB -1.156 61.269 63.200 -1.292 0.000 0.750 272 S HN 0.432 nan 8.310 nan 0.000 0.527 273 D N 1.074 121.386 120.400 -0.147 0.000 2.343 273 D HA 0.672 5.312 4.640 -0.000 0.000 0.255 273 D C -0.419 175.771 176.300 -0.182 0.000 1.187 273 D CA 0.160 54.055 54.000 -0.176 0.000 0.875 273 D CB 0.732 41.394 40.800 -0.230 0.000 1.136 273 D HN 0.308 nan 8.370 nan 0.000 0.469 274 I N 0.714 121.194 120.570 -0.149 0.000 2.842 274 I HA 0.526 4.696 4.170 -0.000 0.000 0.296 274 I C -1.697 174.343 176.117 -0.127 0.000 1.538 274 I CA -0.726 60.471 61.300 -0.172 0.000 0.994 274 I CB 1.599 39.405 38.000 -0.323 0.000 1.372 274 I HN 0.443 nan 8.210 nan 0.000 0.478 275 A N 5.322 128.078 122.820 -0.106 0.000 2.335 275 A HA 0.715 5.035 4.320 -0.000 0.000 0.304 275 A C -1.638 175.913 177.584 -0.055 0.000 1.118 275 A CA -0.509 51.496 52.037 -0.053 0.000 0.757 275 A CB 1.642 20.626 19.000 -0.027 0.000 1.188 275 A HN 0.577 nan 8.150 nan 0.000 0.460 276 V N 3.136 123.025 119.914 -0.041 0.000 2.540 276 V HA 0.866 4.986 4.120 -0.000 0.000 0.302 276 V C -0.837 175.219 176.094 -0.063 0.000 1.035 276 V CA -0.299 61.938 62.300 -0.104 0.000 0.873 276 V CB 1.554 33.284 31.823 -0.156 0.000 0.992 276 V HN 1.113 nan 8.190 nan 0.000 0.428 277 E N 4.961 125.059 120.200 -0.170 0.000 2.356 277 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 277 E C -1.657 174.731 176.600 -0.354 0.000 0.904 277 E CA -0.779 55.519 56.400 -0.171 0.000 0.757 277 E CB 1.295 31.078 29.700 0.139 0.000 1.232 277 E HN 0.592 nan 8.360 nan 0.000 0.442 278 W N 0.928 121.915 121.300 -0.522 0.000 2.485 278 W HA 0.555 5.215 4.660 -0.000 0.000 0.364 278 W C -0.225 176.294 176.519 -0.001 0.000 1.171 278 W CA -0.082 57.122 57.345 -0.234 0.000 1.304 278 W CB 1.433 30.724 29.460 -0.282 0.000 1.335 278 W HN 0.739 nan 8.180 nan 0.000 0.643 279 E N -0.819 119.613 120.200 0.386 0.000 2.401 279 E HA 0.478 4.828 4.350 -0.000 0.000 0.280 279 E C -0.545 176.185 176.600 0.216 0.000 1.039 279 E CA -0.840 55.713 56.400 0.256 0.000 0.814 279 E CB 1.835 31.633 29.700 0.162 0.000 1.275 279 E HN 0.175 nan 8.360 nan 0.000 0.448 280 S N 1.191 116.928 115.700 0.063 0.000 3.026 280 S HA 0.202 4.672 4.470 -0.000 0.000 0.169 280 S C 0.581 175.109 174.600 -0.120 0.000 0.680 280 S CA 0.474 58.565 58.200 -0.182 0.000 0.826 280 S CB -0.353 62.645 63.200 -0.337 0.000 0.779 280 S HN 0.572 nan 8.310 nan 0.000 0.664 281 N N -0.853 117.787 118.700 -0.100 0.000 2.376 281 N HA 0.289 5.029 4.740 -0.000 0.000 0.279 281 N C 1.532 177.035 175.510 -0.011 0.000 1.337 281 N CA 0.448 53.464 53.050 -0.057 0.000 0.926 281 N CB -0.204 38.252 38.487 -0.052 0.000 1.081 281 N HN 0.413 nan 8.380 nan 0.000 0.472 282 G N -0.583 108.216 108.800 -0.002 0.000 2.450 282 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 282 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 282 G C 0.382 175.298 174.900 0.026 0.000 1.130 282 G CA 0.819 45.927 45.100 0.013 0.000 0.760 282 G HN 0.415 nan 8.290 nan 0.000 0.557 283 Q N 0.799 120.615 119.800 0.026 0.000 2.340 283 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 283 Q C -2.286 173.759 176.000 0.076 0.000 0.957 283 Q CA -2.297 53.534 55.803 0.046 0.000 0.882 283 Q CB 1.279 30.042 28.738 0.041 0.000 1.235 283 Q HN 0.212 nan 8.270 nan 0.000 0.439 284 P HA 0.173 nan 4.420 nan 0.000 0.292 284 P C -0.410 177.017 177.300 0.211 0.000 1.287 284 P CA -0.442 62.757 63.100 0.165 0.000 0.800 284 P CB 1.197 32.993 31.700 0.160 0.000 0.945 285 E N 2.423 122.798 120.200 0.293 0.000 2.390 285 E HA 0.133 4.483 4.350 -0.000 0.000 0.261 285 E C 0.925 177.774 176.600 0.416 0.000 1.076 285 E CA -0.012 56.586 56.400 0.329 0.000 0.905 285 E CB 0.509 30.439 29.700 0.383 0.000 0.984 285 E HN 0.398 nan 8.360 nan 0.000 0.427 286 N N 1.236 120.105 118.700 0.282 0.000 2.516 286 N HA -0.077 4.663 4.740 -0.000 0.000 0.197 286 N C 0.197 175.697 175.510 -0.017 0.000 1.064 286 N CA 0.007 53.144 53.050 0.146 0.000 0.866 286 N CB 0.080 38.602 38.487 0.060 0.000 1.255 286 N HN 0.250 nan 8.380 nan 0.000 0.447 287 N N 1.507 120.245 118.700 0.063 0.000 2.892 287 N HA -0.037 4.703 4.740 -0.000 0.000 0.300 287 N C -1.344 174.191 175.510 0.043 0.000 1.211 287 N CA 0.027 53.073 53.050 -0.007 0.000 1.158 287 N CB -1.016 37.473 38.487 0.003 0.000 1.455 287 N HN 0.230 nan 8.380 nan 0.000 0.524 288 Y N -1.308 118.990 120.300 -0.003 0.000 2.638 288 Y HA 0.724 5.274 4.550 -0.000 0.000 0.335 288 Y C -1.193 174.744 175.900 0.061 0.000 1.155 288 Y CA -1.425 56.671 58.100 -0.006 0.000 1.046 288 Y CB 1.062 39.525 38.460 0.006 0.000 1.303 288 Y HN -0.172 nan 8.280 nan 0.000 0.460 289 K N 1.128 121.706 120.400 0.298 0.000 2.507 289 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 289 K C -1.125 175.653 176.600 0.297 0.000 0.943 289 K CA -0.571 55.844 56.287 0.212 0.000 0.794 289 K CB 2.357 34.912 32.500 0.091 0.000 1.188 289 K HN 0.861 nan 8.250 nan 0.000 0.428 290 T N 0.964 115.690 114.554 0.287 0.000 2.927 290 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 290 T C 0.031 174.837 174.700 0.177 0.000 0.998 290 T CA -0.677 61.575 62.100 0.252 0.000 1.019 290 T CB 1.105 70.107 68.868 0.224 0.000 1.061 290 T HN 0.710 nan 8.240 nan 0.000 0.518 291 T N -0.230 114.431 114.554 0.178 0.000 2.948 291 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 291 T C -2.796 171.960 174.700 0.094 0.000 1.019 291 T CA -2.096 60.086 62.100 0.136 0.000 1.013 291 T CB 1.120 70.091 68.868 0.173 0.000 1.117 291 T HN 0.331 nan 8.240 nan 0.000 0.533 292 P HA 0.326 nan 4.420 nan 0.000 0.276 292 P C -2.700 174.588 177.300 -0.019 0.000 1.230 292 P CA -1.272 61.835 63.100 0.012 0.000 0.776 292 P CB -0.507 31.193 31.700 -0.001 0.000 0.888 293 P HA 0.005 nan 4.420 nan 0.000 0.266 293 P C -0.521 176.712 177.300 -0.111 0.000 1.193 293 P CA 0.476 63.548 63.100 -0.046 0.000 0.770 293 P CB 0.331 31.976 31.700 -0.092 0.000 0.836 294 V N 3.816 123.571 119.914 -0.265 0.000 2.656 294 V HA 0.259 4.379 4.120 -0.000 0.000 0.307 294 V C 0.050 176.078 176.094 -0.110 0.000 1.051 294 V CA -0.990 61.142 62.300 -0.280 0.000 0.893 294 V CB 1.771 33.187 31.823 -0.677 0.000 0.999 294 V HN 0.400 nan 8.190 nan 0.000 0.426 295 L N 3.761 125.017 121.223 0.056 0.000 2.477 295 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 295 L C 0.093 176.895 176.870 -0.112 0.000 1.157 295 L CA 0.765 55.480 54.840 -0.209 0.000 0.889 295 L CB 0.180 42.145 42.059 -0.157 0.000 1.158 295 L HN 0.594 nan 8.230 nan 0.000 0.473 296 D N 2.655 122.975 120.400 -0.133 0.000 2.312 296 D HA 0.138 4.777 4.640 -0.000 0.000 0.248 296 D C 0.891 177.158 176.300 -0.055 0.000 1.086 296 D CA -0.088 53.938 54.000 0.044 0.000 0.948 296 D CB 2.020 42.853 40.800 0.056 0.000 1.162 296 D HN 0.719 nan 8.370 nan 0.000 0.446 297 S N 0.301 115.993 115.700 -0.014 0.000 2.528 297 S HA -0.166 4.304 4.470 -0.000 0.000 0.244 297 S C 1.140 175.699 174.600 -0.068 0.000 0.982 297 S CA 0.803 58.980 58.200 -0.037 0.000 0.953 297 S CB -0.058 63.131 63.200 -0.019 0.000 0.754 297 S HN 0.555 nan 8.310 nan 0.000 0.529 298 D N -0.402 119.944 120.400 -0.090 0.000 2.395 298 D HA 0.170 4.810 4.640 -0.000 0.000 0.213 298 D C 1.099 177.304 176.300 -0.159 0.000 1.110 298 D CA 0.693 54.631 54.000 -0.104 0.000 0.835 298 D CB 0.005 40.757 40.800 -0.081 0.000 0.965 298 D HN 0.350 nan 8.370 nan 0.000 0.505 299 G N 0.649 109.315 108.800 -0.222 0.000 2.141 299 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 299 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 299 G C 0.255 174.899 174.900 -0.426 0.000 0.982 299 G CA 0.514 45.423 45.100 -0.317 0.000 0.662 299 G HN 0.836 nan 8.290 nan 0.000 0.527 300 S N -0.958 114.507 115.700 -0.391 0.000 2.759 300 S HA 0.921 5.391 4.470 -0.000 0.000 0.310 300 S C -0.408 173.832 174.600 -0.601 0.000 1.123 300 S CA -0.888 57.092 58.200 -0.368 0.000 0.959 300 S CB 2.113 65.213 63.200 -0.168 0.000 1.172 300 S HN 0.562 nan 8.310 nan 0.000 0.539 301 F N 0.498 120.142 119.950 -0.510 0.000 2.575 301 F HA 0.811 5.338 4.527 -0.000 0.000 0.330 301 F C -0.183 175.052 175.800 -0.942 0.000 1.056 301 F CA -1.002 56.583 58.000 -0.692 0.000 0.964 301 F CB 1.726 40.288 39.000 -0.729 0.000 1.258 301 F HN 0.780 nan 8.300 nan 0.000 0.484 302 F N 0.827 120.613 119.950 -0.273 0.000 2.664 302 F HA 0.932 5.458 4.527 -0.000 0.000 0.317 302 F C -1.934 173.949 175.800 0.140 0.000 1.108 302 F CA -1.738 56.238 58.000 -0.041 0.000 0.957 302 F CB 1.662 40.600 39.000 -0.104 0.000 1.365 302 F HN 0.466 nan 8.300 nan 0.000 0.475 303 L N -0.678 120.759 121.223 0.357 0.000 2.866 303 L HA 0.656 4.996 4.340 -0.000 0.000 0.262 303 L C -2.419 174.546 176.870 0.159 0.000 0.986 303 L CA -1.120 53.846 54.840 0.210 0.000 0.925 303 L CB 1.251 43.433 42.059 0.204 0.000 1.484 303 L HN 0.778 nan 8.230 nan 0.000 0.414 304 Y N -0.238 120.224 120.300 0.270 0.000 2.509 304 Y HA 0.817 5.367 4.550 -0.000 0.000 0.341 304 Y C 0.255 176.276 175.900 0.201 0.000 1.038 304 Y CA -0.492 57.744 58.100 0.227 0.000 1.089 304 Y CB 2.429 41.018 38.460 0.214 0.000 1.241 304 Y HN 0.796 nan 8.280 nan 0.000 0.468 305 S N 2.122 118.069 115.700 0.412 0.000 2.561 305 S HA 0.408 4.878 4.470 -0.000 0.000 0.303 305 S C -1.218 173.659 174.600 0.462 0.000 1.110 305 S CA -0.881 57.571 58.200 0.420 0.000 1.034 305 S CB 0.651 64.083 63.200 0.388 0.000 1.010 305 S HN 0.649 nan 8.310 nan 0.000 0.482 306 K N 5.216 125.806 120.400 0.317 0.000 2.478 306 K HA 0.366 4.686 4.320 -0.000 0.000 0.236 306 K C -1.023 175.539 176.600 -0.063 0.000 1.021 306 K CA -0.697 55.650 56.287 0.099 0.000 1.010 306 K CB 0.487 33.023 32.500 0.058 0.000 1.331 306 K HN 0.592 nan 8.250 nan 0.000 0.470 307 L N 3.482 124.419 121.223 -0.478 0.000 2.313 307 L HA 0.268 4.608 4.340 -0.000 0.000 0.282 307 L C -0.776 175.814 176.870 -0.468 0.000 1.092 307 L CA 0.694 55.143 54.840 -0.653 0.000 0.831 307 L CB 1.241 42.334 42.059 -1.609 0.000 1.159 307 L HN 0.438 nan 8.230 nan 0.000 0.442 308 T N 5.696 120.101 114.554 -0.249 0.000 2.795 308 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 308 T C -0.435 174.156 174.700 -0.180 0.000 0.980 308 T CA -0.313 61.659 62.100 -0.214 0.000 1.012 308 T CB 1.135 69.929 68.868 -0.124 0.000 0.936 308 T HN 0.597 nan 8.240 nan 0.000 0.457 309 V N 0.068 119.856 119.914 -0.209 0.000 3.130 309 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 309 V C -0.869 175.188 176.094 -0.062 0.000 1.158 309 V CA -1.634 60.596 62.300 -0.116 0.000 1.029 309 V CB 1.753 33.471 31.823 -0.175 0.000 1.057 309 V HN 0.696 nan 8.190 nan 0.000 0.436 310 D N 1.841 122.251 120.400 0.015 0.000 2.455 310 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 310 D C 1.288 177.624 176.300 0.059 0.000 1.138 310 D CA 0.357 54.377 54.000 0.032 0.000 0.877 310 D CB 1.019 41.853 40.800 0.057 0.000 1.187 310 D HN 0.859 nan 8.370 nan 0.000 0.451 311 K N 0.544 120.972 120.400 0.046 0.000 2.218 311 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 311 K C 1.583 178.275 176.600 0.154 0.000 1.046 311 K CA 1.565 57.906 56.287 0.090 0.000 0.933 311 K CB -0.167 32.367 32.500 0.058 0.000 0.728 311 K HN 0.388 nan 8.250 nan 0.000 0.454 312 S N 0.852 116.619 115.700 0.112 0.000 2.371 312 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 312 S C 2.174 176.851 174.600 0.129 0.000 1.029 312 S CA 0.314 58.575 58.200 0.102 0.000 0.978 312 S CB -0.240 63.002 63.200 0.070 0.000 0.833 312 S HN 0.323 nan 8.310 nan 0.000 0.466 313 R N -0.241 120.361 120.500 0.169 0.000 2.148 313 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 313 R C 2.150 178.644 176.300 0.323 0.000 1.103 313 R CA 1.170 57.406 56.100 0.225 0.000 0.983 313 R CB -0.343 30.125 30.300 0.279 0.000 0.874 313 R HN 0.792 nan 8.270 nan 0.000 0.451 314 W N 1.275 122.638 121.300 0.105 0.000 2.407 314 W HA -0.194 4.466 4.660 -0.000 0.000 0.305 314 W C 1.173 177.744 176.519 0.088 0.000 1.196 314 W CA 0.904 58.300 57.345 0.085 0.000 1.311 314 W CB -0.027 29.404 29.460 -0.050 0.000 1.135 314 W HN 0.066 nan 8.180 nan 0.000 0.514 315 Q N 0.318 120.117 119.800 -0.001 0.000 2.437 315 Q HA -0.166 4.174 4.340 -0.000 0.000 0.210 315 Q C 2.097 178.017 176.000 -0.132 0.000 0.972 315 Q CA 1.107 56.827 55.803 -0.137 0.000 0.903 315 Q CB -0.173 28.581 28.738 0.026 0.000 0.967 315 Q HN 0.172 nan 8.270 nan 0.000 0.486 316 Q N -1.714 118.046 119.800 -0.067 0.000 2.451 316 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 316 Q C 0.932 176.877 176.000 -0.091 0.000 0.947 316 Q CA 0.896 56.668 55.803 -0.051 0.000 0.937 316 Q CB 1.062 29.801 28.738 0.001 0.000 1.025 316 Q HN 0.463 nan 8.270 nan 0.000 0.511 317 G N 0.636 109.334 108.800 -0.170 0.000 2.698 317 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.200 317 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.200 317 G C -0.161 174.658 174.900 -0.135 0.000 2.083 317 G CA -0.417 44.576 45.100 -0.179 0.000 1.629 317 G HN 0.280 nan 8.290 nan 0.000 0.565 318 N N 0.269 118.937 118.700 -0.054 0.000 2.597 318 N HA -0.070 4.670 4.740 -0.000 0.000 0.306 318 N C -0.121 175.383 175.510 -0.009 0.000 1.337 318 N CA 1.237 54.254 53.050 -0.055 0.000 0.850 318 N CB 0.126 38.619 38.487 0.010 0.000 1.032 318 N HN 1.294 nan 8.380 nan 0.000 0.511 319 V N 4.782 124.638 119.914 -0.097 0.000 2.364 319 V HA 0.531 4.651 4.120 -0.000 0.000 0.272 319 V C -0.417 175.648 176.094 -0.047 0.000 1.036 319 V CA -0.466 61.858 62.300 0.041 0.000 0.880 319 V CB -0.086 31.759 31.823 0.037 0.000 0.991 319 V HN 0.379 nan 8.190 nan 0.000 0.460 320 F N 4.216 124.308 119.950 0.236 0.000 2.483 320 F HA 0.833 5.360 4.527 -0.000 0.000 0.329 320 F C 0.545 176.549 175.800 0.340 0.000 1.064 320 F CA -0.385 57.796 58.000 0.302 0.000 0.986 320 F CB 2.255 41.456 39.000 0.335 0.000 1.218 320 F HN 0.614 nan 8.300 nan 0.000 0.484 321 S N -0.569 115.449 115.700 0.530 0.000 2.535 321 S HA 0.578 5.048 4.470 -0.000 0.000 0.272 321 S C -1.178 173.388 174.600 -0.056 0.000 1.149 321 S CA -1.244 57.095 58.200 0.232 0.000 0.888 321 S CB 0.581 63.844 63.200 0.105 0.000 1.110 321 S HN 0.950 nan 8.310 nan 0.000 0.463 322 c N 1.250 119.486 118.600 -0.607 0.000 2.341 322 c HA 0.903 5.473 4.570 -0.000 0.000 0.338 322 c C 0.349 174.109 174.090 -0.550 0.000 1.257 322 c CA -0.628 55.084 56.329 -1.028 0.000 1.883 322 c CB 0.065 41.470 42.510 -1.842 0.000 2.334 322 c HN 0.819 nan 8.230 nan 0.000 0.524 323 S N 2.224 117.682 115.700 -0.403 0.000 2.508 323 S HA 0.712 5.182 4.470 -0.000 0.000 0.284 323 S C -0.352 174.085 174.600 -0.272 0.000 1.192 323 S CA -0.576 57.458 58.200 -0.276 0.000 1.070 323 S CB 1.212 64.513 63.200 0.169 0.000 1.004 323 S HN 0.811 nan 8.310 nan 0.000 0.493 324 V N 3.680 123.393 119.914 -0.337 0.000 2.588 324 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 324 V C -0.459 175.571 176.094 -0.107 0.000 1.042 324 V CA -0.626 61.539 62.300 -0.225 0.000 0.877 324 V CB 1.606 33.260 31.823 -0.283 0.000 0.996 324 V HN 0.892 nan 8.190 nan 0.000 0.425 325 M N 5.005 124.607 119.600 0.003 0.000 2.311 325 M HA 0.630 5.110 4.480 -0.000 0.000 0.325 325 M C -0.975 175.352 176.300 0.045 0.000 1.061 325 M CA -0.357 54.999 55.300 0.093 0.000 0.957 325 M CB 1.721 34.389 32.600 0.114 0.000 1.646 325 M HN 0.832 nan 8.290 nan 0.000 0.434 326 H N 1.999 121.055 119.070 -0.023 0.000 3.121 326 H HA 0.096 4.652 4.556 -0.000 0.000 0.337 326 H C -0.299 175.083 175.328 0.089 0.000 1.198 326 H CA -0.269 55.747 56.048 -0.052 0.000 1.274 326 H CB 1.493 31.174 29.762 -0.136 0.000 1.954 326 H HN 0.919 nan 8.280 nan 0.000 0.531 327 E N 2.209 122.344 120.200 -0.108 0.000 2.204 327 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 327 E C 1.137 178.027 176.600 0.484 0.000 0.990 327 E CA 1.182 57.732 56.400 0.251 0.000 0.821 327 E CB 0.059 29.715 29.700 -0.074 0.000 0.750 327 E HN 0.428 nan 8.360 nan 0.000 0.477 328 A N 1.254 124.452 122.820 0.629 0.000 2.238 328 A HA 0.184 4.504 4.320 -0.000 0.000 0.208 328 A C 0.969 178.649 177.584 0.161 0.000 1.177 328 A CA -0.039 52.182 52.037 0.306 0.000 0.804 328 A CB -0.277 18.842 19.000 0.200 0.000 0.823 328 A HN 0.153 nan 8.150 nan 0.000 0.482 329 L N -1.683 119.644 121.223 0.172 0.000 2.421 329 L HA 0.221 4.561 4.340 -0.000 0.000 0.263 329 L C 1.731 178.607 176.870 0.010 0.000 1.122 329 L CA -0.585 54.299 54.840 0.073 0.000 0.804 329 L CB 0.451 42.549 42.059 0.066 0.000 1.150 329 L HN 0.509 nan 8.230 nan 0.000 0.457 330 H N 1.545 120.588 119.070 -0.045 0.000 2.390 330 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 330 H C 0.664 175.925 175.328 -0.112 0.000 1.106 330 H CA 2.013 58.020 56.048 -0.068 0.000 1.297 330 H CB 0.280 30.021 29.762 -0.036 0.000 1.375 330 H HN 0.501 nan 8.280 nan 0.000 0.509 331 N N -0.536 117.983 118.700 -0.301 0.000 2.377 331 N HA 0.043 4.783 4.740 -0.000 0.000 0.259 331 N C -0.745 174.719 175.510 -0.076 0.000 1.332 331 N CA 0.130 52.982 53.050 -0.330 0.000 0.877 331 N CB 0.489 38.863 38.487 -0.188 0.000 1.299 331 N HN 0.375 nan 8.380 nan 0.000 0.501 332 H N -0.910 118.167 119.070 0.011 0.000 3.179 332 H HA -0.250 4.306 4.556 -0.000 0.000 0.250 332 H C -0.682 174.722 175.328 0.127 0.000 1.142 332 H CA 1.255 57.333 56.048 0.050 0.000 1.165 332 H CB -1.786 27.981 29.762 0.009 0.000 1.253 332 H HN 0.585 nan 8.280 nan 0.000 0.325 333 Y N -0.893 119.433 120.300 0.044 0.000 2.581 333 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 333 Y C -0.629 175.265 175.900 -0.010 0.000 1.108 333 Y CA 0.120 58.224 58.100 0.006 0.000 1.033 333 Y CB 2.169 40.628 38.460 -0.001 0.000 1.318 333 Y HN 0.152 nan 8.280 nan 0.000 0.459 334 T N 3.748 117.758 114.554 -0.908 0.000 2.802 334 T HA 0.542 4.892 4.350 -0.000 0.000 0.311 334 T C -2.296 171.839 174.700 -0.941 0.000 1.405 334 T CA -0.604 61.076 62.100 -0.700 0.000 1.016 334 T CB 1.601 70.275 68.868 -0.324 0.000 1.352 334 T HN 0.840 nan 8.240 nan 0.000 0.498 335 Q N 1.704 121.181 119.800 -0.539 0.000 2.340 335 Q HA 0.663 5.003 4.340 -0.000 0.000 0.276 335 Q C -1.545 174.339 176.000 -0.194 0.000 1.048 335 Q CA -1.201 54.378 55.803 -0.373 0.000 0.832 335 Q CB 2.445 31.038 28.738 -0.242 0.000 1.373 335 Q HN 0.565 nan 8.270 nan 0.000 0.409 336 K N 1.760 122.061 120.400 -0.165 0.000 2.507 336 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 336 K C -1.028 175.566 176.600 -0.010 0.000 0.943 336 K CA -0.370 55.875 56.287 -0.071 0.000 0.808 336 K CB 2.017 34.478 32.500 -0.065 0.000 1.142 336 K HN 0.732 nan 8.250 nan 0.000 0.426 337 S N 2.493 118.224 115.700 0.050 0.000 2.617 337 S HA 0.468 4.938 4.470 -0.000 0.000 0.259 337 S C -0.685 174.031 174.600 0.193 0.000 1.301 337 S CA -0.607 57.668 58.200 0.126 0.000 0.984 337 S CB 0.559 63.824 63.200 0.109 0.000 0.954 337 S HN 0.598 nan 8.310 nan 0.000 0.572 338 L N 0.675 122.072 121.223 0.289 0.000 2.705 338 L HA 0.613 4.953 4.340 -0.000 0.000 0.260 338 L C -0.840 176.312 176.870 0.469 0.000 0.921 338 L CA 0.019 55.076 54.840 0.361 0.000 0.948 338 L CB 1.251 43.559 42.059 0.416 0.000 1.427 338 L HN 0.759 nan 8.230 nan 0.000 0.432 339 S N 3.664 119.583 115.700 0.364 0.000 2.671 339 S HA 0.745 5.215 4.470 -0.000 0.000 0.277 339 S C -1.158 173.306 174.600 -0.227 0.000 1.165 339 S CA -0.923 57.354 58.200 0.129 0.000 0.822 339 S CB 1.214 64.430 63.200 0.027 0.000 1.150 339 S HN 1.143 nan 8.310 nan 0.000 0.479 340 L N 2.586 123.254 121.223 -0.926 0.000 2.499 340 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 340 L C 0.364 177.094 176.870 -0.233 0.000 1.195 340 L CA 0.746 55.144 54.840 -0.737 0.000 0.882 340 L CB 0.801 42.308 42.059 -0.920 0.000 1.133 340 L HN 0.873 nan 8.230 nan 0.000 0.483 341 S N 6.755 122.421 115.700 -0.055 0.000 2.430 341 S HA 0.514 4.984 4.470 -0.000 0.000 0.289 341 S C -2.042 172.546 174.600 -0.020 0.000 1.143 341 S CA -1.171 57.024 58.200 -0.008 0.000 1.067 341 S CB 0.331 63.562 63.200 0.051 0.000 0.964 341 S HN 0.648 nan 8.310 nan 0.000 0.485 342 P HA 0.229 nan 4.420 nan 0.000 0.244 342 P C 0.439 177.735 177.300 -0.006 0.000 1.769 342 P CA -0.261 62.825 63.100 -0.024 0.000 1.102 342 P CB -0.290 31.392 31.700 -0.030 0.000 1.937 343 G N 2.197 110.999 108.800 0.003 0.000 2.594 343 G HA2 0.227 4.186 3.960 -0.000 0.000 0.243 343 G HA3 0.227 4.186 3.960 -0.000 0.000 0.243 343 G C -0.052 174.852 174.900 0.006 0.000 1.229 343 G CA -0.154 44.951 45.100 0.009 0.000 0.843 343 G HN 0.333 nan 8.290 nan 0.000 0.578 344 K N 0.000 120.404 120.400 0.006 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 344 K CA 0.000 56.289 56.287 0.004 0.000 0.838 344 K CB 0.000 32.502 32.500 0.003 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543