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 1acy_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAS LVVSLGQRAT IScRASSYGK SFMHWYQQKP GQPPKVLIYI DATA SEQUENCE ASNLESGVPA RFSGSGSRTD FTLTIDPVEA DDAATYYcQQ NNEDPPTFGA DATA SEQUENCE GTKLEMRRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.279 176.300 -0.035 0.000 2.045 1 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 2 I N 2.207 122.754 120.570 -0.038 0.000 3.275 2 I HA -0.111 4.060 4.170 0.002 0.000 0.345 2 I C 0.036 176.134 176.117 -0.031 0.000 1.202 2 I CA 0.512 61.793 61.300 -0.032 0.000 1.483 2 I CB 0.332 38.305 38.000 -0.043 0.000 1.293 2 I HN -0.028 nan 8.210 nan 0.000 0.508 3 V N 8.565 128.472 119.914 -0.012 0.000 2.432 3 V HA 0.258 4.379 4.120 0.002 0.000 0.275 3 V C 0.420 176.516 176.094 0.003 0.000 1.043 3 V CA -0.517 61.783 62.300 -0.001 0.000 0.925 3 V CB 1.319 33.147 31.823 0.009 0.000 0.985 3 V HN 0.506 nan 8.190 nan 0.000 0.466 4 M N 4.309 123.911 119.600 0.003 0.000 2.088 4 M HA 0.365 4.846 4.480 0.002 0.000 0.346 4 M C -0.175 176.150 176.300 0.041 0.000 1.111 4 M CA -0.125 55.176 55.300 0.003 0.000 1.017 4 M CB 1.086 33.667 32.600 -0.032 0.000 1.568 4 M HN 0.513 nan 8.290 nan 0.000 0.445 5 T N 3.686 118.271 114.554 0.052 0.000 2.821 5 T HA 0.428 4.779 4.350 0.002 0.000 0.307 5 T C 0.185 174.942 174.700 0.095 0.000 1.034 5 T CA -0.577 61.566 62.100 0.071 0.000 0.953 5 T CB 1.010 69.916 68.868 0.064 0.000 0.968 5 T HN 0.503 nan 8.240 nan 0.000 0.462 6 Q N 1.761 121.627 119.800 0.111 0.000 2.227 6 Q HA 0.670 5.012 4.340 0.002 0.000 0.245 6 Q C -0.155 175.920 176.000 0.125 0.000 0.926 6 Q CA -0.677 55.216 55.803 0.149 0.000 0.895 6 Q CB 1.557 30.401 28.738 0.175 0.000 1.230 6 Q HN 0.685 nan 8.270 nan 0.000 0.450 7 S N 1.630 117.410 115.700 0.133 0.000 2.543 7 S HA 0.513 4.984 4.470 0.002 0.000 0.273 7 S C -2.837 171.817 174.600 0.089 0.000 1.152 7 S CA -1.246 57.012 58.200 0.095 0.000 0.910 7 S CB 1.636 64.886 63.200 0.082 0.000 1.105 7 S HN 0.350 nan 8.310 nan 0.000 0.465 8 P HA 0.336 nan 4.420 nan 0.000 0.274 8 P C 0.584 177.919 177.300 0.058 0.000 1.256 8 P CA -0.312 62.819 63.100 0.051 0.000 0.795 8 P CB 0.835 32.556 31.700 0.036 0.000 1.038 9 A N 1.217 124.066 122.820 0.049 0.000 1.970 9 A HA 0.070 4.391 4.320 0.002 0.000 0.216 9 A C 1.074 178.685 177.584 0.044 0.000 1.170 9 A CA 1.592 53.658 52.037 0.049 0.000 0.645 9 A CB -0.728 18.297 19.000 0.041 0.000 0.816 9 A HN 0.748 nan 8.150 nan 0.000 0.447 10 S N -1.305 114.419 115.700 0.040 0.000 2.570 10 S HA 0.704 5.175 4.470 0.002 0.000 0.270 10 S C -1.264 173.359 174.600 0.039 0.000 1.149 10 S CA -0.461 57.765 58.200 0.043 0.000 0.837 10 S CB 1.684 64.906 63.200 0.037 0.000 1.124 10 S HN 1.177 nan 8.310 nan 0.000 0.465 11 L N -1.417 119.833 121.223 0.045 0.000 2.622 11 L HA 0.873 5.214 4.340 0.002 0.000 0.258 11 L C -1.494 175.406 176.870 0.050 0.000 0.996 11 L CA -1.154 53.709 54.840 0.038 0.000 0.858 11 L CB 0.474 42.545 42.059 0.021 0.000 1.449 11 L HN 0.599 nan 8.230 nan 0.000 0.411 12 V N 1.409 121.353 119.914 0.050 0.000 2.376 12 V HA 0.777 4.898 4.120 0.002 0.000 0.287 12 V C -0.226 175.899 176.094 0.052 0.000 1.015 12 V CA -0.609 61.736 62.300 0.074 0.000 0.834 12 V CB 1.605 33.484 31.823 0.093 0.000 1.001 12 V HN 0.669 nan 8.190 nan 0.000 0.428 13 V N 4.565 124.503 119.914 0.041 0.000 2.715 13 V HA 0.661 4.782 4.120 0.002 0.000 0.310 13 V C 0.263 176.361 176.094 0.006 0.000 1.054 13 V CA -0.202 62.106 62.300 0.013 0.000 0.928 13 V CB 2.905 34.720 31.823 -0.013 0.000 1.007 13 V HN 0.995 nan 8.190 nan 0.000 0.437 14 S N 5.713 121.410 115.700 -0.006 0.000 2.616 14 S HA 0.636 5.108 4.470 0.002 0.000 0.277 14 S C -0.265 174.312 174.600 -0.040 0.000 1.234 14 S CA -0.702 57.485 58.200 -0.021 0.000 1.028 14 S CB 1.053 64.243 63.200 -0.016 0.000 0.988 14 S HN 0.613 nan 8.310 nan 0.000 0.522 15 L N 1.929 123.119 121.223 -0.055 0.000 2.605 15 L HA 0.201 4.542 4.340 0.002 0.000 0.296 15 L C 1.675 178.513 176.870 -0.053 0.000 1.255 15 L CA 1.212 56.018 54.840 -0.058 0.000 0.879 15 L CB -0.600 41.420 42.059 -0.065 0.000 1.124 15 L HN 1.168 nan 8.230 nan 0.000 0.507 16 G N 0.655 109.420 108.800 -0.059 0.000 2.234 16 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 16 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 16 G C 0.482 175.344 174.900 -0.063 0.000 0.987 16 G CA -0.085 44.980 45.100 -0.059 0.000 0.625 16 G HN 0.527 nan 8.290 nan 0.000 0.532 17 Q N 0.193 119.956 119.800 -0.061 0.000 2.272 17 Q HA 0.623 4.964 4.340 0.002 0.000 0.192 17 Q C 0.912 176.863 176.000 -0.082 0.000 1.059 17 Q CA 0.059 55.825 55.803 -0.061 0.000 1.084 17 Q CB 0.450 29.160 28.738 -0.046 0.000 1.139 17 Q HN 0.835 nan 8.270 nan 0.000 0.593 18 R N -1.382 119.072 120.500 -0.077 0.000 2.599 18 R HA 0.842 5.183 4.340 0.002 0.000 0.295 18 R C -1.268 174.977 176.300 -0.092 0.000 0.963 18 R CA -0.714 55.328 56.100 -0.097 0.000 0.883 18 R CB 1.516 31.761 30.300 -0.091 0.000 1.171 18 R HN 0.471 nan 8.270 nan 0.000 0.450 19 A N 1.540 124.286 122.820 -0.123 0.000 2.356 19 A HA 0.730 5.051 4.320 0.002 0.000 0.323 19 A C -0.864 176.631 177.584 -0.148 0.000 1.119 19 A CA -0.842 51.121 52.037 -0.124 0.000 0.790 19 A CB 2.096 21.007 19.000 -0.148 0.000 1.273 19 A HN 0.718 nan 8.150 nan 0.000 0.452 20 T N 2.463 116.943 114.554 -0.125 0.000 3.008 20 T HA 0.428 4.779 4.350 0.002 0.000 0.328 20 T C -0.547 174.092 174.700 -0.101 0.000 1.020 20 T CA 0.061 62.091 62.100 -0.117 0.000 1.043 20 T CB -0.075 68.752 68.868 -0.068 0.000 1.010 20 T HN 0.469 nan 8.240 nan 0.000 0.466 21 I N 3.047 123.519 120.570 -0.162 0.000 2.428 21 I HA 0.559 4.730 4.170 0.002 0.000 0.296 21 I C 0.525 176.676 176.117 0.056 0.000 0.985 21 I CA -0.629 60.625 61.300 -0.077 0.000 1.260 21 I CB 1.635 39.520 38.000 -0.191 0.000 1.389 21 I HN 0.573 nan 8.210 nan 0.000 0.484 22 S N 4.218 120.042 115.700 0.206 0.000 2.542 22 S HA 0.632 5.103 4.470 0.002 0.000 0.293 22 S C -0.969 173.859 174.600 0.380 0.000 1.089 22 S CA -0.791 57.595 58.200 0.310 0.000 0.961 22 S CB 1.938 65.244 63.200 0.177 0.000 1.062 22 S HN 0.758 nan 8.310 nan 0.000 0.483 23 c N 2.823 121.665 118.600 0.402 0.000 2.446 23 c HA 0.719 5.290 4.570 0.002 0.000 0.329 23 c C -0.671 173.555 174.090 0.228 0.000 1.166 23 c CA -0.311 56.151 56.329 0.222 0.000 1.341 23 c CB 0.394 42.888 42.510 -0.028 0.000 1.970 23 c HN 1.064 nan 8.230 nan 0.000 0.452 24 R N 3.590 124.185 120.500 0.159 0.000 2.562 24 R HA 0.767 5.108 4.340 0.002 0.000 0.298 24 R C -0.628 175.735 176.300 0.106 0.000 0.961 24 R CA -0.260 55.937 56.100 0.161 0.000 0.881 24 R CB 1.996 32.365 30.300 0.114 0.000 1.159 24 R HN 0.841 nan 8.270 nan 0.000 0.450 25 A N 1.020 123.919 122.820 0.131 0.000 2.318 25 A HA 0.277 4.598 4.320 0.002 0.000 0.324 25 A C 0.830 178.453 177.584 0.065 0.000 1.170 25 A CA -0.710 51.369 52.037 0.071 0.000 0.810 25 A CB 1.171 20.214 19.000 0.072 0.000 1.198 25 A HN 0.873 nan 8.150 nan 0.000 0.484 26 S N 1.172 116.893 115.700 0.036 0.000 2.488 26 S HA 0.025 4.496 4.470 0.002 0.000 0.246 26 S C 0.712 175.327 174.600 0.025 0.000 0.992 26 S CA 0.915 59.132 58.200 0.027 0.000 0.963 26 S CB -0.899 62.310 63.200 0.015 0.000 0.754 26 S HN 2.078 nan 8.310 nan 0.000 0.519 27 S N -1.992 113.792 115.700 0.141 0.000 2.614 27 S HA 0.450 4.921 4.470 0.002 0.000 0.280 27 S C -0.669 173.955 174.600 0.041 0.000 1.111 27 S CA -0.946 57.218 58.200 -0.061 0.000 0.847 27 S CB -0.307 62.752 63.200 -0.236 0.000 1.079 27 S HN 0.343 nan 8.310 nan 0.000 0.452 28 Y N 0.284 120.690 120.300 0.176 0.000 3.617 28 Y HA -0.166 4.385 4.550 0.002 0.000 0.215 28 Y C 1.661 177.621 175.900 0.100 0.000 1.178 28 Y CA 1.658 59.844 58.100 0.143 0.000 1.517 28 Y CB -2.118 36.458 38.460 0.193 0.000 1.457 28 Y HN 2.293 nan 8.280 nan 0.000 0.615 29 G N -0.274 108.617 108.800 0.151 0.000 2.283 29 G HA2 -0.341 3.620 3.960 0.002 0.000 0.280 29 G HA3 -0.341 3.620 3.960 0.002 0.000 0.280 29 G C 0.248 175.177 174.900 0.048 0.000 1.029 29 G CA 0.797 45.949 45.100 0.086 0.000 0.840 29 G HN 0.543 nan 8.290 nan 0.000 0.505 30 K N -0.454 119.953 120.400 0.012 0.000 2.328 30 K HA 0.629 4.950 4.320 0.002 0.000 0.246 30 K C -0.432 176.036 176.600 -0.220 0.000 0.955 30 K CA -0.672 55.511 56.287 -0.173 0.000 0.817 30 K CB 1.748 34.020 32.500 -0.380 0.000 1.208 30 K HN 0.071 nan 8.250 nan 0.000 0.432 31 S N 1.650 117.243 115.700 -0.179 0.000 2.438 31 S HA 0.347 4.818 4.470 0.002 0.000 0.316 31 S C -0.673 173.823 174.600 -0.173 0.000 1.084 31 S CA -0.634 57.560 58.200 -0.010 0.000 1.107 31 S CB 0.082 63.459 63.200 0.295 0.000 0.981 31 S HN 0.369 nan 8.310 nan 0.000 0.466 32 F N 3.721 123.652 119.950 -0.031 0.000 2.752 32 F HA 0.342 4.870 4.527 0.002 0.000 0.332 32 F C 0.220 175.766 175.800 -0.423 0.000 1.188 32 F CA -0.739 57.198 58.000 -0.105 0.000 1.296 32 F CB -0.451 38.520 39.000 -0.048 0.000 1.526 32 F HN 0.461 nan 8.300 nan 0.000 0.576 33 M N -0.662 118.691 119.600 -0.413 0.000 2.518 33 M HA 0.595 5.076 4.480 0.002 0.000 0.300 33 M C -1.563 174.441 176.300 -0.494 0.000 1.175 33 M CA -0.556 54.334 55.300 -0.683 0.000 0.890 33 M CB 1.766 33.859 32.600 -0.846 0.000 1.710 33 M HN -0.040 nan 8.290 nan 0.000 0.453 34 H N 0.171 119.119 119.070 -0.203 0.000 2.821 34 H HA 0.571 5.128 4.556 0.002 0.000 0.373 34 H C -1.772 173.446 175.328 -0.183 0.000 1.165 34 H CA -0.732 55.246 56.048 -0.116 0.000 1.154 34 H CB 1.068 30.803 29.762 -0.045 0.000 1.765 34 H HN 0.894 nan 8.280 nan 0.000 0.549 35 W N 0.848 122.202 121.300 0.090 0.000 2.570 35 W HA 0.503 5.164 4.660 0.002 0.000 0.337 35 W C -0.747 175.789 176.519 0.029 0.000 1.067 35 W CA -0.348 57.089 57.345 0.154 0.000 1.229 35 W CB 1.079 30.624 29.460 0.141 0.000 1.355 35 W HN 0.382 nan 8.180 nan 0.000 0.555 36 Y N 0.544 121.138 120.300 0.491 0.000 2.605 36 Y HA 0.388 4.939 4.550 0.002 0.000 0.343 36 Y C -0.264 175.779 175.900 0.238 0.000 1.036 36 Y CA -1.348 56.941 58.100 0.315 0.000 1.065 36 Y CB 2.320 40.964 38.460 0.306 0.000 1.288 36 Y HN 0.292 nan 8.280 nan 0.000 0.481 37 Q N 1.827 121.751 119.800 0.206 0.000 2.375 37 Q HA 0.432 4.773 4.340 0.002 0.000 0.271 37 Q C -1.741 174.227 176.000 -0.052 0.000 1.074 37 Q CA -0.915 54.799 55.803 -0.148 0.000 0.808 37 Q CB 2.304 30.885 28.738 -0.262 0.000 1.327 37 Q HN 0.778 nan 8.270 nan 0.000 0.441 38 Q N 3.370 123.100 119.800 -0.117 0.000 2.414 38 Q HA 0.326 4.667 4.340 0.002 0.000 0.256 38 Q C -1.510 174.447 176.000 -0.070 0.000 0.974 38 Q CA -0.512 55.279 55.803 -0.019 0.000 0.723 38 Q CB 1.317 30.111 28.738 0.093 0.000 1.281 38 Q HN 0.475 nan 8.270 nan 0.000 0.470 39 K N 3.677 124.041 120.400 -0.060 0.000 2.319 39 K HA 0.230 4.551 4.320 0.002 0.000 0.265 39 K C -2.278 174.313 176.600 -0.016 0.000 1.000 39 K CA -1.193 55.069 56.287 -0.042 0.000 0.943 39 K CB 0.443 32.927 32.500 -0.026 0.000 0.950 39 K HN 0.435 nan 8.250 nan 0.000 0.485 40 P HA -0.048 nan 4.420 nan 0.000 0.265 40 P C 0.026 177.329 177.300 0.003 0.000 1.193 40 P CA 0.456 63.561 63.100 0.009 0.000 0.765 40 P CB 0.527 32.239 31.700 0.021 0.000 0.823 41 G N 1.568 110.369 108.800 0.002 0.000 2.323 41 G HA2 -0.236 3.725 3.960 0.002 0.000 0.292 41 G HA3 -0.236 3.725 3.960 0.002 0.000 0.292 41 G C -0.130 174.766 174.900 -0.007 0.000 1.040 41 G CA 0.112 45.211 45.100 -0.003 0.000 0.942 41 G HN 0.661 nan 8.290 nan 0.000 0.506 42 Q N -0.467 119.327 119.800 -0.009 0.000 2.372 42 Q HA 0.578 4.919 4.340 0.002 0.000 0.273 42 Q C -2.202 173.789 176.000 -0.015 0.000 1.078 42 Q CA -1.917 53.880 55.803 -0.010 0.000 0.806 42 Q CB 2.701 31.435 28.738 -0.008 0.000 1.332 42 Q HN 0.198 nan 8.270 nan 0.000 0.435 43 P HA 0.081 nan 4.420 nan 0.000 0.267 43 P C -2.481 174.817 177.300 -0.004 0.000 1.200 43 P CA -0.947 62.138 63.100 -0.025 0.000 0.772 43 P CB -0.317 31.374 31.700 -0.016 0.000 0.855 44 P HA 0.064 nan 4.420 nan 0.000 0.266 44 P C -0.130 177.258 177.300 0.148 0.000 1.193 44 P CA 0.482 63.619 63.100 0.061 0.000 0.770 44 P CB 0.353 32.015 31.700 -0.064 0.000 0.836 45 K N 2.179 122.691 120.400 0.187 0.000 2.270 45 K HA 0.373 4.694 4.320 0.002 0.000 0.255 45 K C -0.869 175.842 176.600 0.184 0.000 0.936 45 K CA -0.880 55.491 56.287 0.141 0.000 0.809 45 K CB 1.142 33.667 32.500 0.042 0.000 1.131 45 K HN 0.147 nan 8.250 nan 0.000 0.427 46 V N 5.363 125.329 119.914 0.086 0.000 2.843 46 V HA 0.047 4.168 4.120 0.002 0.000 0.305 46 V C 1.230 177.273 176.094 -0.085 0.000 1.065 46 V CA 0.009 62.215 62.300 -0.158 0.000 1.116 46 V CB 0.805 32.525 31.823 -0.172 0.000 0.968 46 V HN 0.845 nan 8.190 nan 0.000 0.487 47 L N 2.906 124.074 121.223 -0.092 0.000 2.614 47 L HA 0.477 4.818 4.340 0.002 0.000 0.185 47 L C 0.157 177.014 176.870 -0.021 0.000 1.098 47 L CA 0.461 55.238 54.840 -0.106 0.000 0.852 47 L CB 0.503 42.448 42.059 -0.190 0.000 1.213 47 L HN 0.449 nan 8.230 nan 0.000 0.491 48 I N -0.100 120.510 120.570 0.065 0.000 2.533 48 I HA 0.254 4.426 4.170 0.002 0.000 0.290 48 I C -1.188 175.031 176.117 0.170 0.000 1.056 48 I CA -0.816 60.543 61.300 0.098 0.000 1.057 48 I CB 2.121 40.224 38.000 0.172 0.000 1.240 48 I HN 0.002 nan 8.210 nan 0.000 0.423 49 Y N 3.606 123.920 120.300 0.023 0.000 2.621 49 Y HA 0.711 5.262 4.550 0.002 0.000 0.334 49 Y C 0.558 176.525 175.900 0.112 0.000 1.074 49 Y CA -1.791 56.315 58.100 0.010 0.000 1.149 49 Y CB 0.561 38.891 38.460 -0.217 0.000 1.302 49 Y HN 0.443 nan 8.280 nan 0.000 0.501 50 I N 1.427 122.269 120.570 0.454 0.000 3.121 50 I HA -0.405 3.767 4.170 0.002 0.000 0.126 50 I C 1.215 177.365 176.117 0.054 0.000 0.937 50 I CA 1.124 62.544 61.300 0.200 0.000 2.771 50 I CB -1.523 36.538 38.000 0.101 0.000 0.913 50 I HN 1.094 nan 8.210 nan 0.000 0.349 51 A N 1.403 124.296 122.820 0.122 0.000 2.621 51 A HA -0.407 3.914 4.320 0.002 0.000 0.235 51 A C 1.745 179.434 177.584 0.174 0.000 0.477 51 A CA 2.562 54.716 52.037 0.195 0.000 1.115 51 A CB -1.812 17.355 19.000 0.278 0.000 1.400 51 A HN 1.194 nan 8.150 nan 0.000 0.691 52 S N -1.468 114.255 115.700 0.039 0.000 2.631 52 S HA 0.260 4.731 4.470 0.002 0.000 0.246 52 S C 0.226 174.761 174.600 -0.108 0.000 1.068 52 S CA 0.355 58.557 58.200 0.002 0.000 0.995 52 S CB -0.194 63.009 63.200 0.004 0.000 0.944 52 S HN 0.637 nan 8.310 nan 0.000 0.529 53 N N 1.956 120.488 118.700 -0.280 0.000 2.442 53 N HA 0.397 5.138 4.740 0.002 0.000 0.265 53 N C -1.036 174.127 175.510 -0.579 0.000 1.138 53 N CA -0.150 52.592 53.050 -0.514 0.000 0.956 53 N CB 0.742 38.667 38.487 -0.937 0.000 1.067 53 N HN 0.307 nan 8.380 nan 0.000 0.474 54 L N 1.892 122.944 121.223 -0.285 0.000 2.331 54 L HA 0.170 4.512 4.340 0.002 0.000 0.278 54 L C 0.521 177.380 176.870 -0.018 0.000 1.106 54 L CA -0.461 54.305 54.840 -0.123 0.000 0.824 54 L CB 0.732 42.774 42.059 -0.027 0.000 1.142 54 L HN 0.530 nan 8.230 nan 0.000 0.443 55 E N 2.933 123.193 120.200 0.101 0.000 2.383 55 E HA 0.055 4.406 4.350 0.002 0.000 0.264 55 E C -0.184 176.478 176.600 0.103 0.000 1.050 55 E CA 0.033 56.561 56.400 0.213 0.000 0.896 55 E CB 1.165 30.956 29.700 0.152 0.000 0.982 55 E HN 0.497 nan 8.360 nan 0.000 0.424 56 S N 2.676 118.436 115.700 0.100 0.000 2.561 56 S HA 0.262 4.733 4.470 0.002 0.000 0.294 56 S C 1.237 175.864 174.600 0.043 0.000 1.294 56 S CA 1.183 59.420 58.200 0.061 0.000 1.055 56 S CB -0.385 62.844 63.200 0.048 0.000 0.819 56 S HN 0.991 nan 8.310 nan 0.000 0.503 57 G N 3.067 111.892 108.800 0.041 0.000 2.498 57 G HA2 -0.280 3.681 3.960 0.002 0.000 0.229 57 G HA3 -0.280 3.681 3.960 0.002 0.000 0.229 57 G C 0.253 175.182 174.900 0.048 0.000 1.156 57 G CA 0.071 45.193 45.100 0.038 0.000 0.680 57 G HN 1.261 nan 8.290 nan 0.000 0.512 58 V N 4.094 124.032 119.914 0.040 0.000 2.540 58 V HA 0.324 4.445 4.120 0.002 0.000 0.297 58 V C -1.037 175.144 176.094 0.146 0.000 1.024 58 V CA -0.290 62.039 62.300 0.049 0.000 1.105 58 V CB 0.766 32.561 31.823 -0.047 0.000 0.938 58 V HN 0.317 nan 8.190 nan 0.000 0.482 59 P HA 0.152 nan 4.420 nan 0.000 0.270 59 P C 0.794 178.209 177.300 0.191 0.000 1.223 59 P CA 0.069 63.285 63.100 0.193 0.000 0.785 59 P CB 0.612 32.417 31.700 0.175 0.000 0.923 60 A N 3.179 126.046 122.820 0.079 0.000 2.023 60 A HA -0.274 4.047 4.320 0.002 0.000 0.223 60 A C 1.602 179.176 177.584 -0.017 0.000 1.180 60 A CA 1.901 53.955 52.037 0.029 0.000 0.659 60 A CB -1.061 17.938 19.000 -0.002 0.000 0.817 60 A HN 0.707 nan 8.150 nan 0.000 0.466 61 R N -2.036 118.411 120.500 -0.089 0.000 2.404 61 R HA 0.272 4.614 4.340 0.002 0.000 0.236 61 R C -1.048 174.945 176.300 -0.512 0.000 1.044 61 R CA -0.128 55.811 56.100 -0.269 0.000 1.133 61 R CB -0.474 29.630 30.300 -0.327 0.000 1.142 61 R HN 0.298 nan 8.270 nan 0.000 0.512 62 F N 0.740 120.657 119.950 -0.054 0.000 2.449 62 F HA 0.365 4.893 4.527 0.002 0.000 0.342 62 F C -0.158 175.589 175.800 -0.089 0.000 1.127 62 F CA -0.684 57.268 58.000 -0.080 0.000 0.975 62 F CB 2.244 41.215 39.000 -0.049 0.000 1.146 62 F HN -0.086 nan 8.300 nan 0.000 0.444 63 S N 1.962 117.674 115.700 0.020 0.000 2.552 63 S HA 0.609 5.080 4.470 0.002 0.000 0.314 63 S C 0.041 174.631 174.600 -0.016 0.000 1.099 63 S CA -0.897 57.302 58.200 -0.003 0.000 1.070 63 S CB 1.540 64.718 63.200 -0.036 0.000 0.998 63 S HN 0.837 nan 8.310 nan 0.000 0.474 64 G N 2.216 111.034 108.800 0.029 0.000 2.327 64 G HA2 0.522 4.483 3.960 0.002 0.000 0.302 64 G HA3 0.522 4.483 3.960 0.002 0.000 0.302 64 G C -0.093 174.871 174.900 0.107 0.000 1.113 64 G CA -0.422 44.736 45.100 0.095 0.000 0.921 64 G HN 0.697 nan 8.290 nan 0.000 0.425 65 S N 1.160 116.951 115.700 0.151 0.000 2.667 65 S HA 0.967 5.438 4.470 0.002 0.000 0.292 65 S C 0.165 174.861 174.600 0.159 0.000 1.126 65 S CA -0.138 58.130 58.200 0.113 0.000 0.881 65 S CB 1.939 65.168 63.200 0.048 0.000 1.132 65 S HN 2.376 nan 8.310 nan 0.000 0.492 66 G N -0.026 108.776 108.800 0.003 0.000 2.603 66 G HA2 0.355 4.316 3.960 0.002 0.000 0.686 66 G HA3 0.355 4.316 3.960 0.002 0.000 0.686 66 G C -0.618 174.051 174.900 -0.385 0.000 1.286 66 G CA -0.317 44.641 45.100 -0.238 0.000 0.871 66 G HN 1.507 nan 8.290 nan 0.000 0.568 67 S N -1.036 114.228 115.700 -0.726 0.000 2.587 67 S HA 0.817 5.288 4.470 0.002 0.000 0.269 67 S C 0.843 175.124 174.600 -0.532 0.000 1.154 67 S CA 0.386 58.240 58.200 -0.577 0.000 0.824 67 S CB 1.994 65.083 63.200 -0.184 0.000 1.118 67 S HN 1.483 nan 8.310 nan 0.000 0.462 68 R N -0.339 120.078 120.500 -0.138 0.000 1.227 68 R HA -0.289 4.052 4.340 0.002 0.000 0.022 68 R C 0.950 177.336 176.300 0.144 0.000 0.961 68 R CA 2.739 58.852 56.100 0.023 0.000 1.953 68 R CB -2.043 28.236 30.300 -0.035 0.000 0.169 68 R HN 0.848 nan 8.270 nan 0.000 0.722 69 T N -3.326 111.233 114.554 0.007 0.000 3.041 69 T HA 0.257 4.608 4.350 0.002 0.000 0.276 69 T C -0.431 174.332 174.700 0.105 0.000 0.948 69 T CA 0.140 62.330 62.100 0.150 0.000 0.885 69 T CB 0.742 69.651 68.868 0.069 0.000 1.175 69 T HN 0.263 nan 8.240 nan 0.000 0.529 70 D N 0.465 120.694 120.400 -0.285 0.000 2.471 70 D HA 0.606 5.247 4.640 0.002 0.000 0.245 70 D C -1.615 174.385 176.300 -0.500 0.000 1.116 70 D CA -0.433 53.437 54.000 -0.216 0.000 0.853 70 D CB 0.840 41.536 40.800 -0.173 0.000 1.123 70 D HN 0.130 nan 8.370 nan 0.000 0.540 71 F N 1.256 121.271 119.950 0.109 0.000 2.569 71 F HA 0.494 5.022 4.527 0.002 0.000 0.312 71 F C -0.038 175.948 175.800 0.311 0.000 1.109 71 F CA -0.743 57.370 58.000 0.189 0.000 0.919 71 F CB 2.679 41.781 39.000 0.170 0.000 1.211 71 F HN -0.014 nan 8.300 nan 0.000 0.446 72 T N 3.985 118.803 114.554 0.441 0.000 2.890 72 T HA 0.500 4.851 4.350 0.002 0.000 0.295 72 T C -1.208 173.517 174.700 0.043 0.000 0.993 72 T CA -0.418 61.828 62.100 0.243 0.000 0.979 72 T CB 1.269 70.195 68.868 0.097 0.000 0.967 72 T HN 0.481 nan 8.240 nan 0.000 0.441 73 L N 3.936 124.939 121.223 -0.367 0.000 2.325 73 L HA 0.798 5.139 4.340 0.002 0.000 0.279 73 L C -0.436 176.197 176.870 -0.395 0.000 1.054 73 L CA 0.179 54.605 54.840 -0.690 0.000 0.804 73 L CB 1.334 42.520 42.059 -1.454 0.000 1.200 73 L HN 0.661 nan 8.230 nan 0.000 0.436 74 T N 4.983 119.377 114.554 -0.266 0.000 2.879 74 T HA 0.623 4.974 4.350 0.002 0.000 0.290 74 T C -0.438 174.120 174.700 -0.237 0.000 0.993 74 T CA -0.239 61.737 62.100 -0.207 0.000 0.975 74 T CB 0.968 69.754 68.868 -0.137 0.000 0.981 74 T HN 0.441 nan 8.240 nan 0.000 0.439 75 I N 2.587 122.984 120.570 -0.288 0.000 2.418 75 I HA 0.614 4.785 4.170 0.002 0.000 0.287 75 I C -0.953 174.973 176.117 -0.319 0.000 1.008 75 I CA -0.465 60.571 61.300 -0.439 0.000 1.104 75 I CB 1.824 39.561 38.000 -0.439 0.000 1.264 75 I HN 0.677 nan 8.210 nan 0.000 0.438 76 D N 8.106 128.320 120.400 -0.310 0.000 2.688 76 D HA 0.318 4.959 4.640 0.002 0.000 0.210 76 D C -2.828 173.358 176.300 -0.190 0.000 1.333 76 D CA -1.021 52.856 54.000 -0.205 0.000 0.920 76 D CB 2.331 43.041 40.800 -0.150 0.000 1.554 76 D HN 0.135 nan 8.370 nan 0.000 0.579 77 P HA 0.238 nan 4.420 nan 0.000 0.285 77 P C -0.279 176.923 177.300 -0.164 0.000 1.259 77 P CA -0.476 62.542 63.100 -0.136 0.000 0.794 77 P CB 1.313 32.955 31.700 -0.098 0.000 0.940 78 V N 3.988 123.817 119.914 -0.143 0.000 2.843 78 V HA 0.092 4.213 4.120 0.002 0.000 0.305 78 V C 1.011 177.054 176.094 -0.085 0.000 1.065 78 V CA 0.550 62.776 62.300 -0.124 0.000 1.116 78 V CB -0.006 31.762 31.823 -0.091 0.000 0.968 78 V HN 0.784 nan 8.190 nan 0.000 0.487 79 E N 2.969 123.135 120.200 -0.058 0.000 2.458 79 E HA 0.663 5.015 4.350 0.002 0.000 0.278 79 E C 0.768 177.363 176.600 -0.008 0.000 1.004 79 E CA -0.382 55.996 56.400 -0.037 0.000 0.823 79 E CB 1.487 31.165 29.700 -0.036 0.000 1.396 79 E HN 0.470 nan 8.360 nan 0.000 0.463 80 A N 1.125 123.933 122.820 -0.020 0.000 1.920 80 A HA -0.388 3.933 4.320 0.002 0.000 0.229 80 A C 1.825 179.412 177.584 0.005 0.000 1.516 80 A CA 2.869 54.893 52.037 -0.022 0.000 0.714 80 A CB -1.381 17.602 19.000 -0.030 0.000 0.845 80 A HN 0.887 nan 8.150 nan 0.000 0.493 81 D N -0.574 119.842 120.400 0.027 0.000 2.182 81 D HA -0.158 4.483 4.640 0.002 0.000 0.201 81 D C 0.655 177.014 176.300 0.098 0.000 0.986 81 D CA 1.472 55.504 54.000 0.053 0.000 0.847 81 D CB -0.359 40.480 40.800 0.065 0.000 0.942 81 D HN 0.528 nan 8.370 nan 0.000 0.467 82 D N 0.579 121.064 120.400 0.142 0.000 2.378 82 D HA 0.003 4.644 4.640 0.002 0.000 0.227 82 D C 0.544 176.985 176.300 0.235 0.000 1.012 82 D CA 0.116 54.270 54.000 0.257 0.000 0.905 82 D CB -0.188 40.777 40.800 0.274 0.000 0.895 82 D HN 0.148 nan 8.370 nan 0.000 0.532 83 A N 0.963 123.857 122.820 0.123 0.000 2.535 83 A HA 0.435 4.756 4.320 0.002 0.000 0.290 83 A C 0.468 178.095 177.584 0.071 0.000 1.270 83 A CA 0.353 52.449 52.037 0.099 0.000 0.937 83 A CB -0.400 18.624 19.000 0.040 0.000 1.096 83 A HN 0.225 nan 8.150 nan 0.000 0.534 84 A N 2.237 125.106 122.820 0.081 0.000 2.515 84 A HA 0.750 5.071 4.320 0.002 0.000 0.292 84 A C -0.216 177.295 177.584 -0.121 0.000 1.065 84 A CA -0.462 51.530 52.037 -0.075 0.000 0.641 84 A CB 0.332 19.180 19.000 -0.254 0.000 1.306 84 A HN 0.656 nan 8.150 nan 0.000 0.441 85 T N 0.845 115.269 114.554 -0.216 0.000 2.875 85 T HA 0.635 4.986 4.350 0.002 0.000 0.284 85 T C -1.349 173.069 174.700 -0.471 0.000 0.995 85 T CA 0.365 62.332 62.100 -0.223 0.000 1.060 85 T CB 0.334 69.078 68.868 -0.207 0.000 0.967 85 T HN 0.347 nan 8.240 nan 0.000 0.476 86 Y N 1.214 121.403 120.300 -0.186 0.000 2.393 86 Y HA 0.567 5.118 4.550 0.002 0.000 0.341 86 Y C -0.639 175.173 175.900 -0.147 0.000 0.988 86 Y CA -0.989 57.099 58.100 -0.021 0.000 1.078 86 Y CB 1.260 39.777 38.460 0.096 0.000 1.203 86 Y HN 0.569 nan 8.280 nan 0.000 0.453 87 Y N 1.424 122.005 120.300 0.470 0.000 2.499 87 Y HA 0.602 5.153 4.550 0.002 0.000 0.347 87 Y C -0.001 176.137 175.900 0.397 0.000 0.987 87 Y CA -1.391 56.930 58.100 0.369 0.000 1.044 87 Y CB 1.587 40.181 38.460 0.223 0.000 1.245 87 Y HN 0.762 nan 8.280 nan 0.000 0.461 88 c N 1.221 119.969 118.600 0.246 0.000 2.470 88 c HA 0.880 5.451 4.570 0.002 0.000 0.341 88 c C -0.709 173.390 174.090 0.015 0.000 1.190 88 c CA -0.708 55.484 56.329 -0.228 0.000 1.904 88 c CB 1.373 43.242 42.510 -1.067 0.000 2.354 88 c HN 0.922 nan 8.230 nan 0.000 0.509 89 Q N 1.129 120.869 119.800 -0.100 0.000 2.379 89 Q HA 0.592 4.933 4.340 0.002 0.000 0.278 89 Q C -1.468 174.328 176.000 -0.340 0.000 1.068 89 Q CA -0.208 55.487 55.803 -0.180 0.000 0.816 89 Q CB 2.310 30.968 28.738 -0.133 0.000 1.387 89 Q HN 0.932 nan 8.270 nan 0.000 0.413 90 Q N 1.627 121.214 119.800 -0.354 0.000 2.297 90 Q HA 0.545 4.886 4.340 0.002 0.000 0.268 90 Q C -1.026 174.794 176.000 -0.300 0.000 1.045 90 Q CA -0.573 55.020 55.803 -0.349 0.000 0.861 90 Q CB 1.344 29.925 28.738 -0.262 0.000 1.344 90 Q HN 0.576 nan 8.270 nan 0.000 0.452 91 N N 0.373 118.931 118.700 -0.237 0.000 2.605 91 N HA 0.120 4.861 4.740 0.002 0.000 0.265 91 N C -1.115 174.309 175.510 -0.143 0.000 1.625 91 N CA 0.037 52.990 53.050 -0.161 0.000 0.862 91 N CB 0.047 38.491 38.487 -0.071 0.000 1.415 91 N HN 0.772 nan 8.380 nan 0.000 0.513 92 N N 0.502 119.123 118.700 -0.132 0.000 2.414 92 N HA 0.100 4.841 4.740 0.002 0.000 0.177 92 N C -0.656 174.773 175.510 -0.135 0.000 1.062 92 N CA 0.695 53.665 53.050 -0.134 0.000 0.890 92 N CB 0.561 39.034 38.487 -0.023 0.000 1.070 92 N HN 0.579 nan 8.380 nan 0.000 0.454 93 E N -1.168 118.964 120.200 -0.112 0.000 2.390 93 E HA 0.232 4.583 4.350 0.002 0.000 0.280 93 E C -1.698 174.848 176.600 -0.090 0.000 0.992 93 E CA -0.892 55.451 56.400 -0.095 0.000 0.790 93 E CB 0.679 30.334 29.700 -0.075 0.000 1.248 93 E HN -0.127 nan 8.360 nan 0.000 0.447 94 D N 3.080 123.434 120.400 -0.077 0.000 2.389 94 D HA 0.186 4.828 4.640 0.002 0.000 0.247 94 D C -1.832 174.433 176.300 -0.059 0.000 1.128 94 D CA -0.753 53.206 54.000 -0.068 0.000 0.884 94 D CB 0.741 41.507 40.800 -0.057 0.000 1.194 94 D HN 0.276 nan 8.370 nan 0.000 0.441 95 P HA 0.248 nan 4.420 nan 0.000 0.281 95 P C -2.651 174.589 177.300 -0.101 0.000 1.249 95 P CA -1.450 61.607 63.100 -0.071 0.000 0.810 95 P CB 0.436 32.102 31.700 -0.057 0.000 1.008 96 P HA 0.012 nan 4.420 nan 0.000 0.269 96 P C -0.252 176.906 177.300 -0.236 0.000 1.211 96 P CA 0.666 63.647 63.100 -0.199 0.000 0.781 96 P CB 0.204 31.772 31.700 -0.220 0.000 0.877 97 T N -1.692 112.674 114.554 -0.314 0.000 2.868 97 T HA 0.682 5.034 4.350 0.002 0.000 0.306 97 T C -0.963 173.515 174.700 -0.369 0.000 1.224 97 T CA -0.593 61.355 62.100 -0.253 0.000 1.012 97 T CB 0.831 69.626 68.868 -0.122 0.000 1.221 97 T HN 0.099 nan 8.240 nan 0.000 0.499 98 F N 0.187 120.098 119.950 -0.065 0.000 2.556 98 F HA 0.764 5.293 4.527 0.002 0.000 0.327 98 F C 1.191 177.000 175.800 0.015 0.000 1.059 98 F CA -0.416 57.555 58.000 -0.048 0.000 0.953 98 F CB 1.793 40.728 39.000 -0.109 0.000 1.227 98 F HN 1.049 nan 8.300 nan 0.000 0.478 99 G N -0.075 108.914 108.800 0.315 0.000 2.580 99 G HA2 0.430 4.391 3.960 0.002 0.000 0.278 99 G HA3 0.430 4.391 3.960 0.002 0.000 0.278 99 G C 0.500 175.602 174.900 0.336 0.000 1.212 99 G CA -0.149 45.096 45.100 0.242 0.000 0.939 99 G HN 0.880 nan 8.290 nan 0.000 0.513 100 A N -0.859 122.100 122.820 0.232 0.000 2.209 100 A HA 0.503 4.824 4.320 0.002 0.000 0.212 100 A C 1.506 179.230 177.584 0.234 0.000 1.158 100 A CA 1.409 53.578 52.037 0.220 0.000 0.742 100 A CB -0.968 18.112 19.000 0.134 0.000 0.790 100 A HN 2.567 nan 8.150 nan 0.000 0.472 101 G N -2.298 106.580 108.800 0.129 0.000 2.721 101 G HA2 0.096 4.057 3.960 0.002 0.000 0.686 101 G HA3 0.096 4.057 3.960 0.002 0.000 0.686 101 G C -0.487 174.363 174.900 -0.082 0.000 1.236 101 G CA -0.329 44.592 45.100 -0.298 0.000 0.786 101 G HN 0.709 nan 8.290 nan 0.000 0.616 102 T N 2.051 116.564 114.554 -0.069 0.000 2.879 102 T HA 0.540 4.891 4.350 0.002 0.000 0.290 102 T C 0.114 174.858 174.700 0.073 0.000 0.993 102 T CA -0.632 61.498 62.100 0.050 0.000 0.975 102 T CB 1.713 70.649 68.868 0.113 0.000 0.981 102 T HN 0.731 nan 8.240 nan 0.000 0.439 103 K N 3.498 123.937 120.400 0.064 0.000 2.248 103 K HA 0.450 4.772 4.320 0.002 0.000 0.281 103 K C -0.799 175.876 176.600 0.125 0.000 1.054 103 K CA -0.787 55.551 56.287 0.084 0.000 0.903 103 K CB 0.593 33.127 32.500 0.055 0.000 1.077 103 K HN 0.341 nan 8.250 nan 0.000 0.474 104 L N 4.850 126.190 121.223 0.196 0.000 2.260 104 L HA 0.274 4.615 4.340 0.002 0.000 0.289 104 L C -0.820 176.138 176.870 0.146 0.000 1.057 104 L CA 0.181 55.122 54.840 0.168 0.000 0.811 104 L CB 0.766 42.969 42.059 0.240 0.000 1.184 104 L HN 0.745 nan 8.230 nan 0.000 0.429 105 E N 4.846 125.122 120.200 0.128 0.000 2.277 105 E HA 0.751 5.102 4.350 0.002 0.000 0.266 105 E C -1.105 175.580 176.600 0.140 0.000 0.901 105 E CA -0.869 55.625 56.400 0.157 0.000 0.782 105 E CB 1.897 31.719 29.700 0.203 0.000 1.228 105 E HN 0.536 nan 8.360 nan 0.000 0.424 106 M N 0.350 120.036 119.600 0.143 0.000 2.550 106 M HA 0.552 5.034 4.480 0.002 0.000 0.292 106 M C -1.028 175.300 176.300 0.048 0.000 1.221 106 M CA -0.808 54.544 55.300 0.088 0.000 0.873 106 M CB 2.274 34.899 32.600 0.041 0.000 1.727 106 M HN 0.444 nan 8.290 nan 0.000 0.459 107 R N 1.490 121.993 120.500 0.005 0.000 2.312 107 R HA 0.751 5.092 4.340 0.002 0.000 0.311 107 R C -0.803 175.368 176.300 -0.215 0.000 1.004 107 R CA -0.478 55.582 56.100 -0.066 0.000 0.902 107 R CB 1.000 31.334 30.300 0.057 0.000 1.073 107 R HN 1.045 nan 8.270 nan 0.000 0.457 108 R N 1.844 122.037 120.500 -0.512 0.000 2.922 108 R HA 0.656 4.997 4.340 0.002 0.000 0.256 108 R C -1.198 174.922 176.300 -0.301 0.000 1.138 108 R CA -0.964 54.886 56.100 -0.417 0.000 0.995 108 R CB 0.914 30.926 30.300 -0.481 0.000 1.226 108 R HN 0.457 nan 8.270 nan 0.000 0.481 109 A N 1.126 123.866 122.820 -0.133 0.000 2.440 109 A HA 0.187 4.508 4.320 0.002 0.000 0.251 109 A C -0.661 176.991 177.584 0.113 0.000 1.089 109 A CA -0.426 51.616 52.037 0.008 0.000 0.779 109 A CB -0.066 18.941 19.000 0.011 0.000 1.022 109 A HN 0.678 nan 8.150 nan 0.000 0.492 110 D N 1.599 122.130 120.400 0.219 0.000 2.401 110 D HA 0.391 5.032 4.640 0.002 0.000 0.254 110 D C 0.411 176.880 176.300 0.282 0.000 1.192 110 D CA 0.914 55.123 54.000 0.349 0.000 0.885 110 D CB 0.911 41.864 40.800 0.254 0.000 1.147 110 D HN 0.649 nan 8.370 nan 0.000 0.478 111 A N 1.613 124.646 122.820 0.354 0.000 2.294 111 A HA 0.759 5.080 4.320 0.002 0.000 0.330 111 A C -0.256 177.524 177.584 0.327 0.000 1.133 111 A CA -0.628 51.572 52.037 0.271 0.000 0.836 111 A CB 1.280 20.420 19.000 0.234 0.000 1.190 111 A HN 0.573 nan 8.150 nan 0.000 0.492 112 A N 1.522 124.479 122.820 0.229 0.000 2.337 112 A HA 0.830 5.151 4.320 0.002 0.000 0.331 112 A C -2.678 174.980 177.584 0.123 0.000 1.137 112 A CA -1.911 50.240 52.037 0.189 0.000 0.807 112 A CB 0.559 19.654 19.000 0.159 0.000 1.250 112 A HN 0.639 nan 8.150 nan 0.000 0.468 113 P HA 0.126 nan 4.420 nan 0.000 0.271 113 P C -0.416 176.931 177.300 0.078 0.000 1.233 113 P CA 0.317 63.468 63.100 0.085 0.000 0.764 113 P CB 0.299 31.952 31.700 -0.079 0.000 0.825 114 T N 3.611 118.227 114.554 0.102 0.000 2.743 114 T HA 0.152 4.503 4.350 0.002 0.000 0.290 114 T C 0.477 175.235 174.700 0.097 0.000 0.908 114 T CA -0.094 62.056 62.100 0.082 0.000 1.092 114 T CB 0.116 69.031 68.868 0.078 0.000 0.882 114 T HN 0.258 nan 8.240 nan 0.000 0.531 115 V N 3.823 123.778 119.914 0.068 0.000 2.716 115 V HA 0.719 4.840 4.120 0.002 0.000 0.304 115 V C -0.343 175.807 176.094 0.094 0.000 1.053 115 V CA -0.272 62.074 62.300 0.076 0.000 0.984 115 V CB 1.808 33.634 31.823 0.004 0.000 1.021 115 V HN 0.918 nan 8.190 nan 0.000 0.467 116 S N 6.474 122.268 115.700 0.156 0.000 2.548 116 S HA 0.623 5.094 4.470 0.002 0.000 0.276 116 S C -0.784 173.881 174.600 0.109 0.000 1.129 116 S CA -0.378 57.909 58.200 0.144 0.000 0.931 116 S CB 1.616 65.070 63.200 0.424 0.000 1.068 116 S HN 0.847 nan 8.310 nan 0.000 0.480 117 I N 2.442 122.946 120.570 -0.110 0.000 2.569 117 I HA 0.715 4.887 4.170 0.002 0.000 0.296 117 I C -1.974 173.930 176.117 -0.356 0.000 1.028 117 I CA -1.039 60.242 61.300 -0.032 0.000 1.082 117 I CB 1.124 39.159 38.000 0.057 0.000 1.264 117 I HN 0.591 nan 8.210 nan 0.000 0.429 118 F N 6.817 126.626 119.950 -0.236 0.000 2.547 118 F HA 0.593 5.121 4.527 0.001 0.000 0.316 118 F C -2.350 173.184 175.800 -0.443 0.000 1.121 118 F CA -1.929 55.877 58.000 -0.322 0.000 0.911 118 F CB 1.596 40.436 39.000 -0.267 0.000 1.179 118 F HN 0.257 nan 8.300 nan 0.000 0.443 119 P HA 0.331 nan 4.420 nan 0.000 0.289 119 P C -2.663 174.497 177.300 -0.233 0.000 1.299 119 P CA -1.421 61.362 63.100 -0.528 0.000 0.766 119 P CB 0.158 31.456 31.700 -0.669 0.000 1.226 120 P HA 0.050 nan 4.420 nan 0.000 0.269 120 P C -0.264 176.966 177.300 -0.116 0.000 1.209 120 P CA 0.318 63.275 63.100 -0.237 0.000 0.776 120 P CB 0.132 31.595 31.700 -0.395 0.000 0.876 121 S N 0.729 116.374 115.700 -0.091 0.000 2.601 121 S HA 0.168 4.639 4.470 0.002 0.000 0.271 121 S C 1.222 175.804 174.600 -0.031 0.000 1.305 121 S CA -0.370 57.803 58.200 -0.045 0.000 1.022 121 S CB 0.867 64.043 63.200 -0.040 0.000 0.940 121 S HN 0.286 nan 8.310 nan 0.000 0.525 122 S N 1.579 117.275 115.700 -0.006 0.000 2.400 122 S HA -0.135 4.336 4.470 0.002 0.000 0.232 122 S C 1.668 176.267 174.600 -0.001 0.000 1.025 122 S CA 1.692 59.896 58.200 0.007 0.000 0.993 122 S CB -0.564 62.646 63.200 0.017 0.000 0.808 122 S HN 0.853 nan 8.310 nan 0.000 0.478 123 E N 1.205 121.399 120.200 -0.010 0.000 2.097 123 E HA -0.202 4.149 4.350 0.002 0.000 0.196 123 E C 2.137 178.725 176.600 -0.020 0.000 1.000 123 E CA 1.189 57.582 56.400 -0.012 0.000 0.804 123 E CB -0.179 29.511 29.700 -0.016 0.000 0.740 123 E HN 0.537 nan 8.360 nan 0.000 0.454 124 Q N -0.004 119.775 119.800 -0.035 0.000 2.123 124 Q HA -0.093 4.248 4.340 0.002 0.000 0.199 124 Q C 2.169 178.146 176.000 -0.037 0.000 0.966 124 Q CA 0.742 56.517 55.803 -0.047 0.000 0.845 124 Q CB -0.009 28.682 28.738 -0.077 0.000 0.907 124 Q HN 0.312 nan 8.270 nan 0.000 0.439 125 L N 0.044 121.250 121.223 -0.029 0.000 2.046 125 L HA -0.208 4.133 4.340 0.002 0.000 0.208 125 L C 2.475 179.354 176.870 0.015 0.000 1.077 125 L CA 1.499 56.340 54.840 0.002 0.000 0.747 125 L CB -0.507 41.575 42.059 0.037 0.000 0.896 125 L HN 0.282 nan 8.230 nan 0.000 0.432 126 T N -0.845 113.716 114.554 0.011 0.000 2.653 126 T HA -0.209 4.142 4.350 0.002 0.000 0.268 126 T C 1.546 176.250 174.700 0.007 0.000 1.035 126 T CA 1.845 63.951 62.100 0.011 0.000 1.154 126 T CB -0.162 68.710 68.868 0.006 0.000 0.862 126 T HN 0.280 nan 8.240 nan 0.000 0.441 127 S N 0.230 115.928 115.700 -0.002 0.000 2.906 127 S HA 0.361 4.832 4.470 0.002 0.000 0.234 127 S C 1.666 176.264 174.600 -0.004 0.000 0.973 127 S CA 0.383 58.580 58.200 -0.005 0.000 1.036 127 S CB -0.504 62.688 63.200 -0.012 0.000 0.798 127 S HN 0.766 nan 8.310 nan 0.000 0.498 128 G N 0.960 109.762 108.800 0.004 0.000 2.196 128 G HA2 -0.233 3.728 3.960 0.002 0.000 0.268 128 G HA3 -0.233 3.728 3.960 0.002 0.000 0.268 128 G C 0.305 175.205 174.900 0.000 0.000 0.975 128 G CA 0.086 45.192 45.100 0.010 0.000 0.648 128 G HN 0.866 nan 8.290 nan 0.000 0.538 129 G N -1.102 107.686 108.800 -0.021 0.000 2.454 129 G HA2 0.839 4.800 3.960 0.002 0.000 0.329 129 G HA3 0.839 4.800 3.960 0.002 0.000 0.329 129 G C -0.439 174.408 174.900 -0.088 0.000 1.177 129 G CA -0.010 45.063 45.100 -0.045 0.000 0.951 129 G HN 1.577 nan 8.290 nan 0.000 0.485 130 A N 0.766 123.501 122.820 -0.141 0.000 2.457 130 A HA 0.696 5.017 4.320 0.002 0.000 0.283 130 A C -0.269 177.117 177.584 -0.331 0.000 1.166 130 A CA -0.482 51.380 52.037 -0.292 0.000 0.740 130 A CB 1.154 19.896 19.000 -0.431 0.000 1.181 130 A HN 0.665 nan 8.150 nan 0.000 0.446 131 S N 1.279 116.803 115.700 -0.294 0.000 2.433 131 S HA 0.556 5.028 4.470 0.002 0.000 0.310 131 S C 0.015 174.446 174.600 -0.281 0.000 1.097 131 S CA -0.510 57.531 58.200 -0.266 0.000 1.103 131 S CB 1.323 64.414 63.200 -0.181 0.000 0.992 131 S HN 0.630 nan 8.310 nan 0.000 0.469 132 V N 3.485 123.218 119.914 -0.301 0.000 2.481 132 V HA 0.607 4.728 4.120 0.002 0.000 0.286 132 V C -0.139 175.946 176.094 -0.015 0.000 1.042 132 V CA -0.635 61.559 62.300 -0.175 0.000 0.928 132 V CB 1.378 33.068 31.823 -0.222 0.000 0.986 132 V HN 0.619 nan 8.190 nan 0.000 0.462 133 V N 3.477 123.438 119.914 0.079 0.000 2.686 133 V HA 0.474 4.595 4.120 0.002 0.000 0.306 133 V C -0.690 175.401 176.094 -0.004 0.000 1.065 133 V CA -0.429 61.869 62.300 -0.003 0.000 0.894 133 V CB 2.022 33.669 31.823 -0.293 0.000 1.004 133 V HN 1.082 nan 8.190 nan 0.000 0.424 134 c N 6.406 124.997 118.600 -0.015 0.000 2.396 134 c HA 0.785 5.356 4.570 0.002 0.000 0.321 134 c C -1.236 172.825 174.090 -0.049 0.000 1.233 134 c CA -0.559 55.750 56.329 -0.035 0.000 1.440 134 c CB 0.330 42.768 42.510 -0.120 0.000 2.110 134 c HN 0.666 nan 8.230 nan 0.000 0.473 135 F N 6.232 126.238 119.950 0.092 0.000 2.426 135 F HA 0.645 5.173 4.527 0.002 0.000 0.348 135 F C -0.221 175.606 175.800 0.044 0.000 1.124 135 F CA -1.008 57.023 58.000 0.051 0.000 1.008 135 F CB 1.526 40.572 39.000 0.077 0.000 1.139 135 F HN 0.301 nan 8.300 nan 0.000 0.452 136 L N 4.883 126.244 121.223 0.230 0.000 2.337 136 L HA 0.410 4.751 4.340 0.002 0.000 0.269 136 L C -0.315 176.725 176.870 0.283 0.000 1.018 136 L CA -0.334 54.613 54.840 0.179 0.000 0.876 136 L CB 0.304 42.400 42.059 0.063 0.000 1.236 136 L HN 0.383 nan 8.230 nan 0.000 0.436 137 N N 1.922 120.747 118.700 0.209 0.000 2.456 137 N HA 0.319 5.060 4.740 0.002 0.000 0.296 137 N C -0.137 175.450 175.510 0.128 0.000 1.102 137 N CA -0.643 52.475 53.050 0.113 0.000 0.924 137 N CB 1.079 39.586 38.487 0.032 0.000 1.186 137 N HN 0.406 nan 8.380 nan 0.000 0.492 138 N N -0.032 118.657 118.700 -0.018 0.000 2.681 138 N HA -0.210 4.531 4.740 0.002 0.000 0.259 138 N C -1.379 174.172 175.510 0.069 0.000 1.066 138 N CA 0.607 53.636 53.050 -0.035 0.000 0.717 138 N CB -1.309 37.182 38.487 0.006 0.000 0.885 138 N HN 0.440 nan 8.380 nan 0.000 0.547 139 F N -1.677 118.323 119.950 0.084 0.000 2.639 139 F HA 0.851 5.379 4.527 0.002 0.000 0.339 139 F C -0.536 175.429 175.800 0.274 0.000 1.071 139 F CA -1.450 56.604 58.000 0.091 0.000 0.994 139 F CB 1.186 40.115 39.000 -0.119 0.000 1.341 139 F HN -0.004 nan 8.300 nan 0.000 0.498 140 Y N 2.041 122.634 120.300 0.488 0.000 2.442 140 Y HA 0.538 5.089 4.550 0.002 0.000 0.330 140 Y C -3.028 173.191 175.900 0.531 0.000 1.100 140 Y CA -2.159 56.221 58.100 0.467 0.000 1.034 140 Y CB 2.506 41.118 38.460 0.254 0.000 1.285 140 Y HN 0.514 nan 8.280 nan 0.000 0.440 141 P HA 0.232 nan 4.420 nan 0.000 0.306 141 P C -0.486 176.939 177.300 0.209 0.000 1.309 141 P CA -0.300 62.499 63.100 -0.501 0.000 0.759 141 P CB 1.481 32.819 31.700 -0.604 0.000 1.314 142 K N -0.829 119.567 120.400 -0.006 0.000 2.211 142 K HA -0.006 4.315 4.320 0.002 0.000 0.203 142 K C 0.035 176.773 176.600 0.230 0.000 1.050 142 K CA 0.940 57.310 56.287 0.138 0.000 0.945 142 K CB -0.663 31.500 32.500 -0.561 0.000 0.732 142 K HN 0.318 nan 8.250 nan 0.000 0.451 143 D N 2.322 122.762 120.400 0.067 0.000 2.346 143 D HA 0.171 4.812 4.640 0.002 0.000 0.260 143 D C -0.245 176.126 176.300 0.119 0.000 1.252 143 D CA 0.290 54.321 54.000 0.053 0.000 0.895 143 D CB 1.052 41.844 40.800 -0.014 0.000 1.097 143 D HN 0.248 nan 8.370 nan 0.000 0.489 144 I N 1.339 121.974 120.570 0.108 0.000 2.775 144 I HA 0.179 4.350 4.170 0.002 0.000 0.295 144 I C -1.540 174.610 176.117 0.055 0.000 1.287 144 I CA -0.796 60.504 61.300 -0.000 0.000 1.029 144 I CB 2.466 40.229 38.000 -0.395 0.000 1.282 144 I HN 0.230 nan 8.210 nan 0.000 0.426 145 N N 7.194 125.900 118.700 0.010 0.000 2.372 145 N HA 0.599 5.341 4.740 0.002 0.000 0.291 145 N C -1.686 173.804 175.510 -0.032 0.000 1.024 145 N CA -0.380 52.683 53.050 0.022 0.000 0.873 145 N CB 2.130 40.629 38.487 0.020 0.000 1.206 145 N HN 0.396 nan 8.380 nan 0.000 0.486 146 V N 0.641 120.538 119.914 -0.030 0.000 2.604 146 V HA 0.580 4.701 4.120 0.002 0.000 0.305 146 V C -0.665 175.394 176.094 -0.059 0.000 1.043 146 V CA -0.929 61.311 62.300 -0.100 0.000 0.888 146 V CB 1.295 33.018 31.823 -0.166 0.000 0.995 146 V HN 0.585 nan 8.190 nan 0.000 0.429 147 K N 3.126 123.460 120.400 -0.111 0.000 2.358 147 K HA 0.438 4.760 4.320 0.002 0.000 0.260 147 K C -1.534 175.028 176.600 -0.063 0.000 0.956 147 K CA -0.113 56.155 56.287 -0.031 0.000 0.834 147 K CB 1.899 34.387 32.500 -0.020 0.000 1.102 147 K HN 0.798 nan 8.250 nan 0.000 0.431 148 W N 4.534 125.844 121.300 0.017 0.000 2.292 148 W HA 0.185 4.846 4.660 0.002 0.000 0.352 148 W C 0.209 176.737 176.519 0.015 0.000 0.962 148 W CA -0.545 56.816 57.345 0.027 0.000 1.496 148 W CB 0.807 30.286 29.460 0.032 0.000 1.381 148 W HN 0.171 nan 8.180 nan 0.000 0.363 149 K N 6.860 127.450 120.400 0.317 0.000 2.268 149 K HA 0.213 4.534 4.320 0.002 0.000 0.276 149 K C -0.062 176.645 176.600 0.178 0.000 1.080 149 K CA -0.316 56.074 56.287 0.172 0.000 0.910 149 K CB 0.095 32.638 32.500 0.073 0.000 1.163 149 K HN 0.694 nan 8.250 nan 0.000 0.465 150 I N -0.126 120.478 120.570 0.056 0.000 3.562 150 I HA 0.211 4.382 4.170 0.002 0.000 0.285 150 I C 0.086 176.070 176.117 -0.222 0.000 1.211 150 I CA -0.505 60.679 61.300 -0.193 0.000 0.887 150 I CB 0.383 38.137 38.000 -0.410 0.000 1.581 150 I HN 0.414 nan 8.210 nan 0.000 0.735 151 D N 2.398 122.612 120.400 -0.310 0.000 5.044 151 D HA -0.085 4.556 4.640 0.002 0.000 0.263 151 D C 1.357 177.610 176.300 -0.078 0.000 1.567 151 D CA 1.674 55.582 54.000 -0.153 0.000 1.204 151 D CB -0.399 40.358 40.800 -0.070 0.000 1.347 151 D HN 0.987 nan 8.370 nan 0.000 0.758 152 G N 2.435 111.199 108.800 -0.060 0.000 2.343 152 G HA2 -0.368 3.593 3.960 0.002 0.000 0.264 152 G HA3 -0.368 3.593 3.960 0.002 0.000 0.264 152 G C 0.469 175.358 174.900 -0.019 0.000 0.989 152 G CA 0.906 45.988 45.100 -0.030 0.000 0.627 152 G HN 0.661 nan 8.290 nan 0.000 0.549 153 S N 0.242 115.924 115.700 -0.030 0.000 2.457 153 S HA 0.572 5.043 4.470 0.002 0.000 0.289 153 S C -0.258 174.346 174.600 0.005 0.000 1.163 153 S CA -0.167 58.023 58.200 -0.016 0.000 1.078 153 S CB 2.303 65.485 63.200 -0.030 0.000 0.987 153 S HN 0.598 nan 8.310 nan 0.000 0.482 154 E N 1.959 122.177 120.200 0.030 0.000 2.265 154 E HA 0.119 4.470 4.350 0.002 0.000 0.272 154 E C -0.251 176.383 176.600 0.055 0.000 1.067 154 E CA -0.178 56.262 56.400 0.067 0.000 0.900 154 E CB 0.396 30.135 29.700 0.065 0.000 1.017 154 E HN 0.494 nan 8.360 nan 0.000 0.431 155 R N 3.676 124.216 120.500 0.067 0.000 2.408 155 R HA 0.072 4.413 4.340 0.002 0.000 0.308 155 R C 0.590 176.917 176.300 0.044 0.000 1.210 155 R CA -0.006 56.105 56.100 0.017 0.000 1.115 155 R CB -0.376 29.898 30.300 -0.042 0.000 1.127 155 R HN 0.708 nan 8.270 nan 0.000 0.523 156 Q N 0.761 120.587 119.800 0.043 0.000 2.208 156 Q HA -0.286 4.055 4.340 0.002 0.000 0.219 156 Q C 0.310 176.338 176.000 0.046 0.000 1.027 156 Q CA 2.140 57.971 55.803 0.047 0.000 0.925 156 Q CB -0.580 28.176 28.738 0.031 0.000 1.006 156 Q HN 0.459 nan 8.270 nan 0.000 0.415 157 N N -1.896 116.816 118.700 0.020 0.000 2.647 157 N HA 0.486 5.227 4.740 0.002 0.000 0.266 157 N C -0.249 175.246 175.510 -0.024 0.000 1.373 157 N CA 0.050 53.107 53.050 0.011 0.000 0.807 157 N CB 1.833 40.328 38.487 0.012 0.000 1.513 157 N HN 0.390 nan 8.380 nan 0.000 0.505 158 G N -0.763 108.020 108.800 -0.029 0.000 2.138 158 G HA2 -0.121 3.840 3.960 0.002 0.000 0.193 158 G HA3 -0.121 3.840 3.960 0.002 0.000 0.193 158 G C -0.604 174.242 174.900 -0.089 0.000 0.998 158 G CA 0.226 45.289 45.100 -0.060 0.000 0.668 158 G HN 0.679 nan 8.290 nan 0.000 0.516 159 V N 0.452 120.339 119.914 -0.044 0.000 2.715 159 V HA 0.909 5.030 4.120 0.002 0.000 0.310 159 V C -0.383 175.730 176.094 0.031 0.000 1.054 159 V CA -1.038 61.250 62.300 -0.020 0.000 0.928 159 V CB 1.878 33.730 31.823 0.049 0.000 1.007 159 V HN 0.364 nan 8.190 nan 0.000 0.437 160 L N 4.944 126.193 121.223 0.043 0.000 2.410 160 L HA 0.621 4.962 4.340 0.002 0.000 0.270 160 L C -0.995 175.905 176.870 0.051 0.000 0.983 160 L CA -0.521 54.348 54.840 0.049 0.000 0.822 160 L CB 2.239 44.314 42.059 0.026 0.000 1.285 160 L HN 0.580 nan 8.230 nan 0.000 0.409 161 N N 1.074 119.809 118.700 0.058 0.000 2.354 161 N HA 0.582 5.323 4.740 0.002 0.000 0.287 161 N C -1.305 174.220 175.510 0.024 0.000 1.016 161 N CA -0.269 52.768 53.050 -0.022 0.000 0.871 161 N CB 2.223 40.717 38.487 0.012 0.000 1.299 161 N HN 0.432 nan 8.380 nan 0.000 0.482 162 S N 1.866 117.515 115.700 -0.087 0.000 2.536 162 S HA 0.608 5.079 4.470 0.002 0.000 0.287 162 S C -1.627 172.968 174.600 -0.007 0.000 1.101 162 S CA -0.662 57.595 58.200 0.096 0.000 0.950 162 S CB 0.675 63.929 63.200 0.090 0.000 1.056 162 S HN 0.418 nan 8.310 nan 0.000 0.481 163 W N 3.479 124.829 121.300 0.082 0.000 2.632 163 W HA 0.287 4.949 4.660 0.002 0.000 0.328 163 W C 0.636 177.203 176.519 0.079 0.000 1.044 163 W CA -0.876 56.524 57.345 0.092 0.000 1.225 163 W CB 1.740 31.242 29.460 0.069 0.000 1.396 163 W HN 0.780 nan 8.180 nan 0.000 0.499 164 T N -0.884 113.831 114.554 0.267 0.000 2.663 164 T HA -0.001 4.351 4.350 0.002 0.000 0.325 164 T C 0.047 174.916 174.700 0.282 0.000 1.059 164 T CA -0.157 62.061 62.100 0.197 0.000 1.039 164 T CB 1.228 70.154 68.868 0.097 0.000 0.996 164 T HN 0.236 nan 8.240 nan 0.000 0.539 165 D N -0.368 120.146 120.400 0.191 0.000 2.387 165 D HA 0.167 4.808 4.640 0.002 0.000 0.255 165 D C 0.162 176.534 176.300 0.120 0.000 1.081 165 D CA -0.480 53.657 54.000 0.228 0.000 0.994 165 D CB 1.287 42.166 40.800 0.132 0.000 1.127 165 D HN 0.619 nan 8.370 nan 0.000 0.513 166 Q N 0.930 120.758 119.800 0.048 0.000 2.349 166 Q HA -0.063 4.279 4.340 0.002 0.000 0.287 166 Q C -0.300 175.573 176.000 -0.212 0.000 1.044 166 Q CA 0.373 55.941 55.803 -0.392 0.000 0.918 166 Q CB 0.605 29.172 28.738 -0.284 0.000 1.242 166 Q HN 0.340 nan 8.270 nan 0.000 0.405 167 D N 1.283 121.523 120.400 -0.266 0.000 2.350 167 D HA 0.009 4.651 4.640 0.002 0.000 0.249 167 D C -0.079 176.152 176.300 -0.114 0.000 1.119 167 D CA -0.017 53.892 54.000 -0.152 0.000 0.886 167 D CB 0.911 41.620 40.800 -0.151 0.000 1.195 167 D HN 0.646 nan 8.370 nan 0.000 0.437 168 S N 2.746 118.405 115.700 -0.069 0.000 2.743 168 S HA 0.074 4.545 4.470 0.002 0.000 0.230 168 S C 0.926 175.502 174.600 -0.039 0.000 0.950 168 S CA -0.147 58.027 58.200 -0.043 0.000 0.976 168 S CB 0.550 63.737 63.200 -0.022 0.000 0.779 168 S HN 0.509 nan 8.310 nan 0.000 0.487 169 K N 1.117 121.483 120.400 -0.055 0.000 2.585 169 K HA 0.093 4.414 4.320 0.002 0.000 0.198 169 K C 0.195 176.759 176.600 -0.060 0.000 1.403 169 K CA 0.905 57.164 56.287 -0.047 0.000 1.021 169 K CB 0.449 32.924 32.500 -0.041 0.000 1.558 169 K HN 0.335 nan 8.250 nan 0.000 0.524 170 D N -1.013 119.340 120.400 -0.078 0.000 2.431 170 D HA 0.169 4.810 4.640 0.002 0.000 0.213 170 D C -0.375 175.849 176.300 -0.126 0.000 1.130 170 D CA 0.135 54.083 54.000 -0.086 0.000 0.834 170 D CB 0.818 41.576 40.800 -0.069 0.000 0.985 170 D HN 0.029 nan 8.370 nan 0.000 0.504 171 S N -0.990 114.619 115.700 -0.151 0.000 3.380 171 S HA -0.216 4.255 4.470 0.002 0.000 0.300 171 S C 0.762 175.201 174.600 -0.268 0.000 1.255 171 S CA 1.205 59.280 58.200 -0.208 0.000 0.963 171 S CB -2.631 60.440 63.200 -0.216 0.000 1.106 171 S HN 0.836 nan 8.310 nan 0.000 0.629 172 T N -1.427 112.980 114.554 -0.246 0.000 2.852 172 T HA 0.719 5.070 4.350 0.002 0.000 0.281 172 T C -0.179 174.171 174.700 -0.582 0.000 0.993 172 T CA -0.473 61.482 62.100 -0.242 0.000 0.933 172 T CB 0.728 69.520 68.868 -0.127 0.000 1.187 172 T HN 0.165 nan 8.240 nan 0.000 0.559 173 Y N -1.034 119.095 120.300 -0.285 0.000 2.602 173 Y HA 0.683 5.234 4.550 0.002 0.000 0.342 173 Y C 0.290 175.707 175.900 -0.805 0.000 1.029 173 Y CA -0.822 57.014 58.100 -0.441 0.000 1.080 173 Y CB 2.660 40.860 38.460 -0.434 0.000 1.284 173 Y HN 0.908 nan 8.280 nan 0.000 0.485 174 S N 1.568 117.087 115.700 -0.302 0.000 2.596 174 S HA 0.836 5.307 4.470 0.002 0.000 0.270 174 S C -1.246 173.338 174.600 -0.026 0.000 1.155 174 S CA -1.025 57.021 58.200 -0.257 0.000 0.827 174 S CB 2.270 65.382 63.200 -0.146 0.000 1.130 174 S HN 0.636 nan 8.310 nan 0.000 0.467 175 M N -0.222 119.396 119.600 0.030 0.000 2.644 175 M HA 0.847 5.328 4.480 0.002 0.000 0.273 175 M C -1.425 174.840 176.300 -0.059 0.000 1.253 175 M CA -0.576 54.609 55.300 -0.192 0.000 0.852 175 M CB 2.127 34.323 32.600 -0.674 0.000 1.708 175 M HN 0.623 nan 8.290 nan 0.000 0.471 176 S N 0.616 116.250 115.700 -0.109 0.000 2.547 176 S HA 0.849 5.320 4.470 0.002 0.000 0.281 176 S C -1.315 173.260 174.600 -0.042 0.000 1.118 176 S CA -0.514 57.717 58.200 0.052 0.000 0.947 176 S CB 2.064 65.386 63.200 0.205 0.000 1.053 176 S HN 0.803 nan 8.310 nan 0.000 0.482 177 S N 1.934 117.645 115.700 0.019 0.000 2.502 177 S HA 0.718 5.189 4.470 0.002 0.000 0.304 177 S C -0.913 173.808 174.600 0.202 0.000 1.097 177 S CA -0.623 57.651 58.200 0.122 0.000 1.045 177 S CB 1.729 65.052 63.200 0.205 0.000 1.019 177 S HN 0.809 nan 8.310 nan 0.000 0.481 178 T N 3.471 118.106 114.554 0.135 0.000 2.833 178 T HA 0.378 4.729 4.350 0.002 0.000 0.297 178 T C -0.803 173.853 174.700 -0.073 0.000 1.015 178 T CA -0.420 61.697 62.100 0.028 0.000 0.963 178 T CB 0.675 69.527 68.868 -0.026 0.000 0.955 178 T HN 0.359 nan 8.240 nan 0.000 0.449 179 L N 4.141 125.196 121.223 -0.279 0.000 2.276 179 L HA 0.626 4.967 4.340 0.002 0.000 0.286 179 L C -0.250 176.391 176.870 -0.382 0.000 1.061 179 L CA 0.341 54.835 54.840 -0.577 0.000 0.807 179 L CB 0.936 42.210 42.059 -1.308 0.000 1.177 179 L HN 0.553 nan 8.230 nan 0.000 0.429 180 T N 6.578 120.968 114.554 -0.272 0.000 2.812 180 T HA 0.661 5.013 4.350 0.002 0.000 0.282 180 T C -0.401 174.204 174.700 -0.158 0.000 0.990 180 T CA -0.386 61.596 62.100 -0.197 0.000 0.960 180 T CB 0.909 69.700 68.868 -0.129 0.000 0.948 180 T HN 0.465 nan 8.240 nan 0.000 0.438 181 L N 1.479 122.613 121.223 -0.149 0.000 2.283 181 L HA 0.626 4.967 4.340 0.002 0.000 0.259 181 L C 0.367 177.213 176.870 -0.039 0.000 1.027 181 L CA -1.297 53.501 54.840 -0.071 0.000 0.828 181 L CB 1.890 43.935 42.059 -0.022 0.000 1.380 181 L HN 0.482 nan 8.230 nan 0.000 0.425 182 T N -0.246 114.317 114.554 0.015 0.000 2.913 182 T HA 0.053 4.404 4.350 0.002 0.000 0.297 182 T C 0.945 175.690 174.700 0.075 0.000 1.029 182 T CA -0.417 61.702 62.100 0.031 0.000 1.104 182 T CB 1.608 70.502 68.868 0.043 0.000 0.964 182 T HN 0.623 nan 8.240 nan 0.000 0.532 183 K N 1.808 122.251 120.400 0.070 0.000 2.015 183 K HA -0.278 4.043 4.320 0.002 0.000 0.220 183 K C 1.406 178.117 176.600 0.185 0.000 1.055 183 K CA 2.316 58.682 56.287 0.131 0.000 0.951 183 K CB -0.226 32.326 32.500 0.087 0.000 0.725 183 K HN 0.561 nan 8.250 nan 0.000 0.449 184 D N 0.194 120.663 120.400 0.115 0.000 2.133 184 D HA -0.205 4.437 4.640 0.002 0.000 0.195 184 D C 1.937 178.310 176.300 0.120 0.000 0.997 184 D CA 1.582 55.636 54.000 0.091 0.000 0.840 184 D CB -0.292 40.541 40.800 0.055 0.000 0.947 184 D HN 0.449 nan 8.370 nan 0.000 0.452 185 E N -0.053 120.237 120.200 0.150 0.000 2.085 185 E HA -0.245 4.107 4.350 0.002 0.000 0.194 185 E C 2.107 178.920 176.600 0.355 0.000 0.994 185 E CA 0.993 57.520 56.400 0.211 0.000 0.801 185 E CB -0.439 29.359 29.700 0.163 0.000 0.743 185 E HN 0.399 nan 8.360 nan 0.000 0.453 186 Y N 1.041 121.443 120.300 0.170 0.000 2.314 186 Y HA 0.050 4.600 4.550 0.001 0.000 0.293 186 Y C 1.541 177.584 175.900 0.238 0.000 1.129 186 Y CA 1.535 59.772 58.100 0.229 0.000 1.201 186 Y CB 0.053 38.543 38.460 0.050 0.000 0.999 186 Y HN 0.081 nan 8.280 nan 0.000 0.541 187 E N 0.442 120.698 120.200 0.094 0.000 2.516 187 E HA -0.103 4.248 4.350 0.002 0.000 0.199 187 E C 0.602 177.165 176.600 -0.063 0.000 1.069 187 E CA 0.352 56.720 56.400 -0.053 0.000 0.876 187 E CB 0.006 29.721 29.700 0.025 0.000 0.843 187 E HN 0.585 nan 8.360 nan 0.000 0.530 188 R N -0.025 120.457 120.500 -0.030 0.000 2.767 188 R HA 0.245 4.587 4.340 0.002 0.000 0.377 188 R C -0.438 175.627 176.300 -0.392 0.000 1.151 188 R CA -0.221 55.764 56.100 -0.191 0.000 1.046 188 R CB 0.095 30.261 30.300 -0.223 0.000 1.404 188 R HN -0.059 nan 8.270 nan 0.000 0.580 189 H N 0.154 119.153 119.070 -0.117 0.000 3.240 189 H HA 0.123 4.680 4.556 0.002 0.000 0.329 189 H C -0.510 174.668 175.328 -0.251 0.000 1.024 189 H CA -0.725 55.206 56.048 -0.195 0.000 1.487 189 H CB 1.522 31.110 29.762 -0.290 0.000 1.909 189 H HN 0.208 nan 8.280 nan 0.000 0.465 190 N N 1.312 119.940 118.700 -0.119 0.000 2.459 190 N HA -0.048 4.693 4.740 0.002 0.000 0.181 190 N C -0.324 175.059 175.510 -0.213 0.000 1.046 190 N CA 0.593 53.566 53.050 -0.129 0.000 0.904 190 N CB 0.598 39.032 38.487 -0.088 0.000 0.964 190 N HN 0.272 nan 8.380 nan 0.000 0.444 191 S N -0.923 114.555 115.700 -0.370 0.000 2.548 191 S HA 0.553 5.024 4.470 0.002 0.000 0.286 191 S C -1.632 172.571 174.600 -0.662 0.000 1.098 191 S CA -0.497 57.467 58.200 -0.394 0.000 0.930 191 S CB 1.535 64.611 63.200 -0.207 0.000 1.070 191 S HN 0.111 nan 8.310 nan 0.000 0.480 192 Y N 0.309 120.447 120.300 -0.270 0.000 2.524 192 Y HA 0.661 5.212 4.550 0.002 0.000 0.347 192 Y C 0.081 176.062 175.900 0.135 0.000 1.005 192 Y CA -0.612 57.468 58.100 -0.033 0.000 1.025 192 Y CB 2.626 41.027 38.460 -0.097 0.000 1.275 192 Y HN 0.538 nan 8.280 nan 0.000 0.460 193 T N 1.391 116.232 114.554 0.478 0.000 3.097 193 T HA 0.460 4.811 4.350 0.002 0.000 0.332 193 T C -1.469 173.133 174.700 -0.163 0.000 1.269 193 T CA -0.892 61.307 62.100 0.166 0.000 1.076 193 T CB 0.544 69.452 68.868 0.068 0.000 1.209 193 T HN 0.785 nan 8.240 nan 0.000 0.474 194 c N 1.363 119.689 118.600 -0.457 0.000 2.408 194 c HA 0.803 5.374 4.570 0.002 0.000 0.321 194 c C -0.253 173.635 174.090 -0.337 0.000 1.245 194 c CA -0.928 54.969 56.329 -0.719 0.000 1.523 194 c CB 0.730 42.536 42.510 -1.173 0.000 2.178 194 c HN 0.872 nan 8.230 nan 0.000 0.488 195 E N 1.938 121.975 120.200 -0.271 0.000 2.101 195 E HA 0.485 4.836 4.350 0.002 0.000 0.260 195 E C -0.210 176.301 176.600 -0.148 0.000 0.897 195 E CA 0.034 56.343 56.400 -0.152 0.000 0.744 195 E CB 1.857 31.502 29.700 -0.091 0.000 1.140 195 E HN 0.921 nan 8.360 nan 0.000 0.419 196 A N 3.196 125.935 122.820 -0.135 0.000 2.362 196 A HA 0.409 4.730 4.320 0.002 0.000 0.276 196 A C 0.102 177.643 177.584 -0.071 0.000 1.153 196 A CA -0.163 51.799 52.037 -0.124 0.000 0.813 196 A CB 0.396 19.312 19.000 -0.141 0.000 1.081 196 A HN 0.423 nan 8.150 nan 0.000 0.507 197 T N 1.918 116.445 114.554 -0.045 0.000 2.856 197 T HA 0.676 5.027 4.350 0.002 0.000 0.283 197 T C -0.694 174.027 174.700 0.034 0.000 1.008 197 T CA -0.154 61.941 62.100 -0.008 0.000 0.997 197 T CB 1.111 69.973 68.868 -0.011 0.000 0.992 197 T HN 0.917 nan 8.240 nan 0.000 0.454 198 H N 0.086 119.108 119.070 -0.080 0.000 3.094 198 H HA 0.301 4.859 4.556 0.002 0.000 0.335 198 H C 0.740 176.037 175.328 -0.052 0.000 1.254 198 H CA -0.753 55.238 56.048 -0.095 0.000 1.240 198 H CB 1.330 30.994 29.762 -0.162 0.000 1.936 198 H HN 0.501 nan 8.280 nan 0.000 0.536 199 K N 1.051 121.087 120.400 -0.606 0.000 2.071 199 K HA -0.229 4.092 4.320 0.002 0.000 0.217 199 K C 0.885 177.324 176.600 -0.269 0.000 1.054 199 K CA 2.818 58.845 56.287 -0.434 0.000 0.937 199 K CB -0.540 31.685 32.500 -0.458 0.000 0.719 199 K HN 0.741 nan 8.250 nan 0.000 0.454 200 T N 0.071 114.463 114.554 -0.271 0.000 2.803 200 T HA -0.072 4.279 4.350 0.002 0.000 0.269 200 T C 0.788 175.511 174.700 0.038 0.000 1.052 200 T CA 1.236 63.343 62.100 0.012 0.000 1.136 200 T CB -0.062 68.931 68.868 0.208 0.000 0.864 200 T HN 0.143 nan 8.240 nan 0.000 0.467 201 S N 0.515 116.243 115.700 0.047 0.000 2.594 201 S HA 0.322 4.793 4.470 0.002 0.000 0.296 201 S C 1.093 175.698 174.600 0.009 0.000 1.124 201 S CA -0.829 57.389 58.200 0.031 0.000 1.011 201 S CB 1.897 65.125 63.200 0.046 0.000 1.016 201 S HN 0.369 nan 8.310 nan 0.000 0.485 202 T N 0.470 115.023 114.554 -0.002 0.000 2.833 202 T HA -0.083 4.268 4.350 0.002 0.000 0.269 202 T C 0.937 175.635 174.700 -0.004 0.000 1.054 202 T CA 0.770 62.865 62.100 -0.008 0.000 1.135 202 T CB -0.328 68.535 68.868 -0.008 0.000 0.869 202 T HN 0.631 nan 8.240 nan 0.000 0.466 203 S N 3.487 119.188 115.700 0.001 0.000 2.416 203 S HA 0.371 4.842 4.470 0.002 0.000 0.287 203 S C -2.498 172.102 174.600 -0.001 0.000 1.139 203 S CA -1.634 56.566 58.200 0.000 0.000 1.058 203 S CB 0.400 63.602 63.200 0.003 0.000 0.967 203 S HN 0.263 nan 8.310 nan 0.000 0.495 204 P HA 0.109 nan 4.420 nan 0.000 0.264 204 P C -0.485 176.804 177.300 -0.019 0.000 1.193 204 P CA -0.091 62.999 63.100 -0.016 0.000 0.763 204 P CB 0.405 32.092 31.700 -0.023 0.000 0.810 205 I N 3.547 124.101 120.570 -0.026 0.000 2.337 205 I HA 0.126 4.297 4.170 0.002 0.000 0.291 205 I C 0.475 176.563 176.117 -0.048 0.000 1.046 205 I CA -0.642 60.642 61.300 -0.028 0.000 1.324 205 I CB 0.826 38.810 38.000 -0.026 0.000 1.409 205 I HN 0.057 nan 8.210 nan 0.000 0.494 206 V N 5.903 125.796 119.914 -0.035 0.000 2.547 206 V HA 0.561 4.682 4.120 0.002 0.000 0.299 206 V C -0.183 175.893 176.094 -0.029 0.000 1.040 206 V CA -0.821 61.455 62.300 -0.040 0.000 0.913 206 V CB 1.843 33.652 31.823 -0.023 0.000 0.992 206 V HN 0.669 nan 8.190 nan 0.000 0.449 207 K N 1.924 122.305 120.400 -0.032 0.000 2.543 207 K HA 0.745 5.066 4.320 0.002 0.000 0.255 207 K C -0.902 175.729 176.600 0.051 0.000 0.934 207 K CA -0.143 56.145 56.287 0.002 0.000 0.810 207 K CB 2.246 34.736 32.500 -0.016 0.000 1.315 207 K HN 1.074 nan 8.250 nan 0.000 0.433 208 S N 1.400 117.169 115.700 0.115 0.000 2.688 208 S HA 0.834 5.305 4.470 0.002 0.000 0.275 208 S C -1.253 173.541 174.600 0.322 0.000 1.175 208 S CA -0.964 57.357 58.200 0.201 0.000 0.818 208 S CB 1.012 64.266 63.200 0.091 0.000 1.157 208 S HN 0.614 nan 8.310 nan 0.000 0.482 209 F N -1.336 118.694 119.950 0.132 0.000 2.741 209 F HA 0.631 5.159 4.527 0.002 0.000 0.313 209 F C -1.307 174.590 175.800 0.162 0.000 1.153 209 F CA -1.185 56.887 58.000 0.120 0.000 0.931 209 F CB 0.751 39.815 39.000 0.108 0.000 1.335 209 F HN 0.744 nan 8.300 nan 0.000 0.460 210 N N 1.463 120.237 118.700 0.124 0.000 2.514 210 N HA 0.329 5.070 4.740 0.002 0.000 0.277 210 N C -0.429 175.138 175.510 0.096 0.000 1.126 210 N CA -0.664 52.413 53.050 0.045 0.000 0.978 210 N CB 1.680 40.223 38.487 0.093 0.000 1.106 210 N HN 0.822 nan 8.380 nan 0.000 0.461 211 R N 0.000 120.511 120.500 0.018 0.000 2.786 211 R HA 0.000 4.341 4.340 0.002 0.000 0.208 211 R CA 0.000 56.138 56.100 0.063 0.000 0.921 211 R CB 0.000 30.223 30.300 -0.129 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535