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 2r7z_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.606 174.600 0.010 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 T N 1.568 116.127 114.554 0.009 0.000 3.970 5 T HA 0.247 4.597 4.350 -0.000 0.000 0.160 5 T C -0.522 174.187 174.700 0.015 0.000 0.529 5 T CA -0.108 62.002 62.100 0.016 0.000 1.005 5 T CB -0.733 68.150 68.868 0.024 0.000 1.287 5 T HN 0.882 nan 8.240 nan 0.000 0.532 6 S N 0.886 116.588 115.700 0.004 0.000 2.631 6 S HA 0.177 4.647 4.470 -0.000 0.000 0.311 6 S C 0.482 175.089 174.600 0.011 0.000 1.254 6 S CA 0.176 58.371 58.200 -0.008 0.000 1.039 6 S CB 0.555 63.738 63.200 -0.029 0.000 0.753 6 S HN 0.900 nan 8.310 nan 0.000 0.494 7 T N 2.715 117.267 114.554 -0.003 0.000 2.756 7 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 7 T C -0.032 174.696 174.700 0.045 0.000 0.985 7 T CA -0.825 61.290 62.100 0.024 0.000 0.955 7 T CB -0.381 68.466 68.868 -0.035 0.000 0.930 7 T HN 0.514 nan 8.240 nan 0.000 0.451 8 F N 4.999 124.930 119.950 -0.032 0.000 2.105 8 F HA 0.015 4.542 4.527 0.000 0.000 0.354 8 F C 0.903 176.683 175.800 -0.034 0.000 1.145 8 F CA 1.167 59.154 58.000 -0.021 0.000 1.260 8 F CB -0.335 38.664 39.000 -0.002 0.000 1.694 8 F HN 0.513 nan 8.300 nan 0.000 0.672 9 Q N 0.851 120.616 119.800 -0.057 0.000 3.087 9 Q HA -0.036 4.304 4.340 -0.000 0.000 0.195 9 Q C -0.266 175.691 176.000 -0.072 0.000 0.853 9 Q CA -0.199 55.574 55.803 -0.051 0.000 1.290 9 Q CB 0.816 29.552 28.738 -0.003 0.000 1.614 9 Q HN 0.115 nan 8.270 nan 0.000 0.625 10 T N 2.935 117.435 114.554 -0.090 0.000 3.182 10 T HA 0.339 4.689 4.350 -0.000 0.000 0.274 10 T C -0.027 174.641 174.700 -0.054 0.000 0.997 10 T CA -0.256 61.799 62.100 -0.075 0.000 1.082 10 T CB -0.306 68.512 68.868 -0.083 0.000 1.005 10 T HN 0.261 nan 8.240 nan 0.000 0.688 11 R N 3.799 124.271 120.500 -0.048 0.000 2.401 11 R HA 0.248 4.588 4.340 -0.000 0.000 0.299 11 R C 0.778 177.057 176.300 -0.035 0.000 1.064 11 R CA -0.587 55.489 56.100 -0.039 0.000 1.000 11 R CB -0.155 30.122 30.300 -0.038 0.000 0.973 11 R HN 0.600 nan 8.270 nan 0.000 0.438 12 R N 2.298 122.780 120.500 -0.030 0.000 3.641 12 R HA 0.049 4.389 4.340 -0.000 0.000 0.189 12 R C -0.798 175.488 176.300 -0.023 0.000 1.706 12 R CA -0.607 55.477 56.100 -0.026 0.000 1.311 12 R CB -0.208 30.078 30.300 -0.023 0.000 1.330 12 R HN 0.520 nan 8.270 nan 0.000 0.727 13 R N 1.615 122.101 120.500 -0.024 0.000 3.491 13 R HA 0.013 4.353 4.340 -0.000 0.000 0.186 13 R C -0.604 175.685 176.300 -0.018 0.000 1.737 13 R CA -0.014 56.074 56.100 -0.021 0.000 1.218 13 R CB -0.407 29.880 30.300 -0.022 0.000 1.301 13 R HN 0.417 nan 8.270 nan 0.000 0.703 14 R N 3.192 123.682 120.500 -0.016 0.000 2.878 14 R HA 0.051 4.391 4.340 -0.000 0.000 0.239 14 R C 0.649 176.942 176.300 -0.012 0.000 1.515 14 R CA -0.261 55.830 56.100 -0.014 0.000 1.210 14 R CB 0.007 30.299 30.300 -0.013 0.000 1.209 14 R HN 0.449 nan 8.270 nan 0.000 0.610 15 L N 1.223 122.439 121.223 -0.012 0.000 3.497 15 L HA -0.376 3.964 4.340 -0.000 0.000 0.054 15 L C 0.332 177.196 176.870 -0.010 0.000 4.400 15 L CA 2.307 57.141 54.840 -0.010 0.000 0.545 15 L CB -1.020 41.033 42.059 -0.009 0.000 3.530 15 L HN 0.639 nan 8.230 nan 0.000 0.785 16 K N 2.737 123.132 120.400 -0.009 0.000 2.034 16 K HA -0.028 4.292 4.320 -0.000 0.000 0.225 16 K C 0.425 177.019 176.600 -0.010 0.000 1.190 16 K CA 0.106 56.388 56.287 -0.009 0.000 1.152 16 K CB -0.429 32.066 32.500 -0.008 0.000 1.300 16 K HN 0.532 nan 8.250 nan 0.000 0.268 17 K N 1.632 122.026 120.400 -0.010 0.000 2.737 17 K HA 0.061 4.381 4.320 -0.000 0.000 0.251 17 K C -0.148 176.447 176.600 -0.009 0.000 1.280 17 K CA -0.510 55.771 56.287 -0.011 0.000 1.219 17 K CB -0.731 31.762 32.500 -0.012 0.000 1.587 17 K HN 0.326 nan 8.250 nan 0.000 0.279 18 V N -1.704 118.204 119.914 -0.009 0.000 2.447 18 V HA 0.541 4.661 4.120 -0.000 0.000 0.292 18 V C 0.039 176.129 176.094 -0.007 0.000 1.021 18 V CA -0.509 61.787 62.300 -0.007 0.000 0.850 18 V CB 1.234 33.054 31.823 -0.006 0.000 1.005 18 V HN 0.616 nan 8.190 nan 0.000 0.426 19 E N 2.231 122.427 120.200 -0.007 0.000 1.379 19 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 19 E C 0.233 176.829 176.600 -0.007 0.000 0.755 19 E CA 0.162 56.558 56.400 -0.007 0.000 1.015 19 E CB 0.070 29.765 29.700 -0.008 0.000 4.096 19 E HN 0.971 nan 8.360 nan 0.000 0.558 20 E N 3.574 123.770 120.200 -0.007 0.000 2.395 20 E HA -0.094 4.256 4.350 -0.000 0.000 0.237 20 E C 0.702 177.300 176.600 -0.004 0.000 1.254 20 E CA 0.377 56.773 56.400 -0.006 0.000 0.965 20 E CB -0.123 29.574 29.700 -0.005 0.000 1.068 20 E HN 0.205 nan 8.360 nan 0.000 0.471 21 E N 3.547 123.745 120.200 -0.004 0.000 2.849 21 E HA -0.130 4.220 4.350 -0.000 0.000 0.288 21 E C 0.307 176.906 176.600 -0.002 0.000 1.469 21 E CA -0.014 56.384 56.400 -0.003 0.000 1.339 21 E CB -0.006 29.691 29.700 -0.004 0.000 0.972 21 E HN 0.604 nan 8.360 nan 0.000 0.619 22 E N 0.535 120.734 120.200 -0.002 0.000 2.254 22 E HA 0.286 4.636 4.350 -0.000 0.000 0.261 22 E C -0.531 176.065 176.600 -0.006 0.000 1.051 22 E CA -0.824 55.574 56.400 -0.002 0.000 0.902 22 E CB 0.441 30.141 29.700 -0.000 0.000 1.168 22 E HN 0.370 nan 8.360 nan 0.000 0.423 23 N N -0.331 118.364 118.700 -0.009 0.000 2.417 23 N HA 0.583 5.323 4.740 -0.000 0.000 0.274 23 N C -1.074 174.423 175.510 -0.021 0.000 0.987 23 N CA -0.373 52.664 53.050 -0.022 0.000 0.912 23 N CB 1.686 40.157 38.487 -0.026 0.000 1.177 23 N HN 0.657 nan 8.380 nan 0.000 0.490 24 A N 0.532 123.336 122.820 -0.026 0.000 2.601 24 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 24 A C -0.708 176.877 177.584 0.002 0.000 1.075 24 A CA -0.677 51.358 52.037 -0.004 0.000 0.671 24 A CB 0.666 19.673 19.000 0.012 0.000 1.277 24 A HN 0.508 nan 8.150 nan 0.000 0.417 25 A N 0.676 123.529 122.820 0.055 0.000 2.958 25 A HA 0.452 4.772 4.320 -0.000 0.000 0.247 25 A C 0.663 178.309 177.584 0.103 0.000 1.679 25 A CA 0.987 53.100 52.037 0.127 0.000 1.345 25 A CB -1.287 17.841 19.000 0.214 0.000 1.013 25 A HN 0.851 nan 8.150 nan 0.000 0.641 26 T N -0.164 114.425 114.554 0.059 0.000 3.134 26 T HA 0.291 4.641 4.350 -0.000 0.000 0.260 26 T C 0.705 175.435 174.700 0.051 0.000 1.027 26 T CA -0.100 62.032 62.100 0.053 0.000 0.913 26 T CB -0.526 68.360 68.868 0.030 0.000 1.046 26 T HN 0.573 nan 8.240 nan 0.000 0.553 27 L N 0.426 121.682 121.223 0.054 0.000 4.291 27 L HA -0.201 4.139 4.340 -0.000 0.000 0.413 27 L C 0.084 176.941 176.870 -0.022 0.000 1.162 27 L CA 0.591 55.450 54.840 0.032 0.000 0.961 27 L CB -1.491 40.615 42.059 0.079 0.000 2.095 27 L HN 0.422 nan 8.230 nan 0.000 0.838 28 Q N 1.242 121.026 119.800 -0.027 0.000 2.563 28 Q HA 0.520 4.860 4.340 -0.000 0.000 0.232 28 Q C -0.313 175.664 176.000 -0.038 0.000 1.106 28 Q CA -0.221 55.566 55.803 -0.026 0.000 0.913 28 Q CB 1.004 29.735 28.738 -0.012 0.000 1.175 28 Q HN 0.374 nan 8.270 nan 0.000 0.540 29 L N 0.448 121.650 121.223 -0.035 0.000 2.343 29 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 29 L C 1.035 177.948 176.870 0.072 0.000 1.056 29 L CA -0.964 53.873 54.840 -0.006 0.000 0.804 29 L CB 0.796 42.847 42.059 -0.012 0.000 1.203 29 L HN 0.544 nan 8.230 nan 0.000 0.440 30 G N 0.886 109.756 108.800 0.117 0.000 2.341 30 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.231 30 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.231 30 G C 0.687 175.600 174.900 0.023 0.000 1.206 30 G CA -0.109 45.041 45.100 0.083 0.000 0.865 30 G HN 0.894 nan 8.290 nan 0.000 0.515 31 Q N 0.785 120.565 119.800 -0.034 0.000 2.290 31 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 31 Q C 2.056 177.957 176.000 -0.165 0.000 0.991 31 Q CA 1.798 57.558 55.803 -0.072 0.000 0.893 31 Q CB -0.018 28.681 28.738 -0.066 0.000 0.913 31 Q HN 0.771 nan 8.270 nan 0.000 0.428 32 E N -0.381 119.635 120.200 -0.306 0.000 2.463 32 E HA -0.101 4.249 4.350 -0.000 0.000 0.201 32 E C -0.329 175.599 176.600 -1.120 0.000 1.045 32 E CA 0.677 56.667 56.400 -0.684 0.000 0.872 32 E CB 0.176 29.351 29.700 -0.875 0.000 0.797 32 E HN 0.303 nan 8.360 nan 0.000 0.538 33 F N 0.163 120.095 119.950 -0.031 0.000 2.619 33 F HA 0.274 4.801 4.527 -0.000 0.000 0.382 33 F C -0.135 175.639 175.800 -0.044 0.000 1.466 33 F CA -0.770 57.207 58.000 -0.038 0.000 1.137 33 F CB 0.380 39.343 39.000 -0.062 0.000 1.205 33 F HN -0.273 nan 8.300 nan 0.000 0.525 34 Q N 0.680 120.492 119.800 0.020 0.000 2.352 34 Q HA 0.197 4.537 4.340 -0.000 0.000 0.260 34 Q C 0.946 176.960 176.000 0.024 0.000 0.976 34 Q CA -0.404 55.404 55.803 0.007 0.000 0.881 34 Q CB 1.427 30.152 28.738 -0.021 0.000 1.235 34 Q HN 0.457 nan 8.270 nan 0.000 0.419 35 L N 1.438 122.663 121.223 0.003 0.000 2.642 35 L HA -0.140 4.200 4.340 -0.000 0.000 0.236 35 L C 0.353 177.233 176.870 0.017 0.000 1.169 35 L CA 1.515 56.364 54.840 0.014 0.000 0.851 35 L CB -0.439 41.599 42.059 -0.036 0.000 0.968 35 L HN 0.336 nan 8.230 nan 0.000 0.453 36 K N 1.226 121.629 120.400 0.005 0.000 2.478 36 K HA 0.306 4.626 4.320 -0.000 0.000 0.236 36 K C -0.359 176.244 176.600 0.006 0.000 1.021 36 K CA -0.225 56.066 56.287 0.006 0.000 1.010 36 K CB 0.881 33.380 32.500 -0.002 0.000 1.331 36 K HN 0.201 nan 8.250 nan 0.000 0.470 37 Q N 1.936 121.743 119.800 0.012 0.000 2.495 37 Q HA 0.597 4.937 4.340 -0.000 0.000 0.283 37 Q C -0.657 175.353 176.000 0.017 0.000 1.097 37 Q CA -1.019 54.791 55.803 0.011 0.000 0.836 37 Q CB 1.444 30.185 28.738 0.006 0.000 1.426 37 Q HN 0.290 nan 8.270 nan 0.000 0.459 38 I N 1.615 122.209 120.570 0.039 0.000 2.377 38 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 38 I C -0.568 175.474 176.117 -0.125 0.000 0.987 38 I CA -0.947 60.377 61.300 0.039 0.000 1.185 38 I CB 1.635 39.756 38.000 0.202 0.000 1.341 38 I HN 0.689 nan 8.210 nan 0.000 0.455 39 N N 3.985 122.560 118.700 -0.208 0.000 2.524 39 N HA 0.064 4.804 4.740 -0.000 0.000 0.283 39 N C 1.437 176.527 175.510 -0.700 0.000 1.142 39 N CA -0.242 52.600 53.050 -0.346 0.000 0.984 39 N CB 0.698 39.080 38.487 -0.175 0.000 1.155 39 N HN 0.606 nan 8.380 nan 0.000 0.467 40 H N 2.228 120.761 119.070 -0.895 0.000 2.357 40 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 40 H C 0.570 175.759 175.328 -0.231 0.000 1.108 40 H CA 1.899 57.422 56.048 -0.876 0.000 1.273 40 H CB -0.166 29.381 29.762 -0.357 0.000 1.367 40 H HN 0.723 nan 8.280 nan 0.000 0.498 41 Q N 0.554 119.740 119.800 -1.022 0.000 2.443 41 Q HA -0.012 4.328 4.340 -0.000 0.000 0.213 41 Q C 1.396 177.263 176.000 -0.222 0.000 0.982 41 Q CA 0.947 56.355 55.803 -0.657 0.000 0.894 41 Q CB 0.022 28.452 28.738 -0.513 0.000 0.947 41 Q HN 0.881 nan 8.270 nan 0.000 0.480 42 G N 0.344 109.074 108.800 -0.116 0.000 2.157 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 42 G C -0.199 174.704 174.900 0.005 0.000 0.982 42 G CA 0.105 45.237 45.100 0.053 0.000 0.650 42 G HN 0.360 nan 8.290 nan 0.000 0.527 43 E N 0.092 120.258 120.200 -0.057 0.000 2.302 43 E HA 0.577 4.927 4.350 -0.000 0.000 0.255 43 E C 0.091 176.674 176.600 -0.027 0.000 1.099 43 E CA -0.749 55.627 56.400 -0.039 0.000 0.929 43 E CB 0.991 30.657 29.700 -0.056 0.000 1.203 43 E HN 0.489 nan 8.360 nan 0.000 0.459 44 E N 0.769 120.960 120.200 -0.015 0.000 2.250 44 E HA 0.352 4.702 4.350 -0.000 0.000 0.269 44 E C -0.626 175.967 176.600 -0.012 0.000 1.018 44 E CA -0.397 55.999 56.400 -0.006 0.000 0.873 44 E CB 1.523 31.225 29.700 0.003 0.000 1.134 44 E HN 0.304 nan 8.360 nan 0.000 0.403 45 E N 1.244 121.441 120.200 -0.005 0.000 2.388 45 E HA 0.070 4.420 4.350 -0.000 0.000 0.289 45 E C -1.254 175.355 176.600 0.014 0.000 0.944 45 E CA -0.322 56.077 56.400 -0.001 0.000 0.792 45 E CB 1.502 31.193 29.700 -0.015 0.000 1.239 45 E HN 0.422 nan 8.360 nan 0.000 0.412 46 E N 2.297 122.510 120.200 0.023 0.000 2.459 46 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 46 E C 0.375 177.004 176.600 0.048 0.000 1.055 46 E CA -0.175 56.248 56.400 0.038 0.000 0.957 46 E CB 0.574 30.301 29.700 0.045 0.000 0.952 46 E HN 0.305 nan 8.360 nan 0.000 0.448 47 L N 2.461 123.724 121.223 0.066 0.000 2.453 47 L HA -0.042 4.298 4.340 -0.000 0.000 0.274 47 L C 0.111 177.030 176.870 0.082 0.000 1.270 47 L CA 0.723 55.618 54.840 0.092 0.000 0.822 47 L CB 0.265 42.394 42.059 0.118 0.000 1.091 47 L HN 0.474 nan 8.230 nan 0.000 0.546 48 I N 2.909 123.533 120.570 0.091 0.000 2.442 48 I HA 0.190 4.360 4.170 -0.000 0.000 0.279 48 I C 0.331 176.490 176.117 0.069 0.000 1.081 48 I CA -0.655 60.685 61.300 0.068 0.000 1.197 48 I CB 0.293 38.327 38.000 0.057 0.000 1.394 48 I HN 0.568 nan 8.210 nan 0.000 0.488 49 A N 7.682 130.546 122.820 0.073 0.000 2.475 49 A HA 0.340 4.660 4.320 -0.000 0.000 0.293 49 A C 0.009 177.624 177.584 0.051 0.000 1.252 49 A CA 0.071 52.157 52.037 0.081 0.000 0.920 49 A CB -0.115 18.936 19.000 0.086 0.000 1.125 49 A HN 0.670 nan 8.150 nan 0.000 0.528 50 L N 4.101 125.355 121.223 0.051 0.000 2.295 50 L HA 0.233 4.573 4.340 -0.000 0.000 0.281 50 L C -0.258 176.635 176.870 0.038 0.000 1.018 50 L CA -0.767 54.094 54.840 0.035 0.000 0.841 50 L CB 0.948 43.027 42.059 0.033 0.000 1.218 50 L HN 0.949 nan 8.230 nan 0.000 0.424 51 N N 4.216 122.930 118.700 0.022 0.000 2.530 51 N HA 0.321 5.061 4.740 -0.000 0.000 0.277 51 N C -0.041 175.504 175.510 0.058 0.000 1.168 51 N CA -0.595 52.473 53.050 0.030 0.000 0.979 51 N CB 0.851 39.342 38.487 0.007 0.000 1.141 51 N HN 0.362 nan 8.380 nan 0.000 0.459 52 L N 0.556 121.833 121.223 0.090 0.000 2.456 52 L HA -0.218 4.122 4.340 -0.000 0.000 0.291 52 L C 1.304 178.249 176.870 0.124 0.000 1.299 52 L CA 1.154 56.063 54.840 0.114 0.000 0.822 52 L CB -0.122 42.005 42.059 0.113 0.000 1.070 52 L HN 1.103 nan 8.230 nan 0.000 0.576 53 S N -2.108 113.673 115.700 0.134 0.000 2.516 53 S HA -0.412 4.058 4.470 -0.000 0.000 0.247 53 S C 1.228 175.895 174.600 0.112 0.000 1.306 53 S CA 1.726 60.025 58.200 0.165 0.000 1.629 53 S CB -1.291 62.089 63.200 0.300 0.000 2.146 53 S HN 0.930 nan 8.310 nan 0.000 0.681 54 E N 1.596 121.831 120.200 0.057 0.000 2.276 54 E HA 0.371 4.721 4.350 -0.000 0.000 0.193 54 E C 2.021 178.632 176.600 0.019 0.000 0.983 54 E CA 0.580 56.978 56.400 -0.004 0.000 0.861 54 E CB -0.302 29.370 29.700 -0.048 0.000 0.817 54 E HN 0.790 nan 8.360 nan 0.000 0.485 55 A N 1.472 124.317 122.820 0.042 0.000 1.911 55 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 55 A C 2.193 179.805 177.584 0.048 0.000 1.189 55 A CA 0.792 52.855 52.037 0.042 0.000 0.639 55 A CB -0.399 18.634 19.000 0.054 0.000 0.839 55 A HN 0.169 nan 8.150 nan 0.000 0.449 56 R N -0.116 120.424 120.500 0.066 0.000 2.133 56 R HA -0.161 4.179 4.340 -0.000 0.000 0.247 56 R C 1.854 178.183 176.300 0.048 0.000 1.151 56 R CA 1.777 57.916 56.100 0.066 0.000 0.971 56 R CB -0.417 29.934 30.300 0.086 0.000 0.866 56 R HN 0.540 nan 8.270 nan 0.000 0.447 57 L N -0.228 121.022 121.223 0.045 0.000 2.005 57 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 57 L C 2.499 179.381 176.870 0.020 0.000 1.072 57 L CA 1.055 55.913 54.840 0.031 0.000 0.744 57 L CB -0.494 41.582 42.059 0.027 0.000 0.895 57 L HN 0.087 nan 8.230 nan 0.000 0.433 58 V N 0.419 120.343 119.914 0.017 0.000 2.252 58 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 58 V C 2.360 178.460 176.094 0.010 0.000 1.056 58 V CA 1.992 64.299 62.300 0.011 0.000 1.022 58 V CB -0.398 31.432 31.823 0.012 0.000 0.641 58 V HN 0.299 nan 8.190 nan 0.000 0.445 59 I N -0.103 120.475 120.570 0.014 0.000 2.076 59 I HA -0.329 3.841 4.170 -0.000 0.000 0.237 59 I C 2.668 178.786 176.117 0.002 0.000 1.059 59 I CA 2.314 63.619 61.300 0.009 0.000 1.317 59 I CB -0.556 37.454 38.000 0.016 0.000 1.037 59 I HN 0.310 nan 8.210 nan 0.000 0.398 60 K N 1.045 121.450 120.400 0.008 0.000 2.173 60 K HA -0.295 4.025 4.320 -0.000 0.000 0.207 60 K C 1.991 178.588 176.600 -0.004 0.000 1.046 60 K CA 1.969 58.257 56.287 0.001 0.000 0.929 60 K CB -0.174 32.332 32.500 0.009 0.000 0.720 60 K HN 0.346 nan 8.250 nan 0.000 0.453 61 E N -0.483 119.717 120.200 0.001 0.000 2.058 61 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 61 E C 1.782 178.378 176.600 -0.006 0.000 0.997 61 E CA 1.333 57.732 56.400 -0.001 0.000 0.801 61 E CB -0.095 29.607 29.700 0.002 0.000 0.746 61 E HN 0.504 nan 8.360 nan 0.000 0.450 62 A N 0.745 123.560 122.820 -0.009 0.000 1.935 62 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 62 A C 2.096 179.661 177.584 -0.032 0.000 1.178 62 A CA 0.234 52.263 52.037 -0.014 0.000 0.640 62 A CB -0.317 18.676 19.000 -0.012 0.000 0.825 62 A HN 0.267 nan 8.150 nan 0.000 0.447 63 L N 0.058 121.258 121.223 -0.039 0.000 2.127 63 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 63 L C 2.445 179.271 176.870 -0.073 0.000 1.089 63 L CA 1.579 56.379 54.840 -0.066 0.000 0.757 63 L CB -0.598 41.430 42.059 -0.052 0.000 0.899 63 L HN 0.282 nan 8.230 nan 0.000 0.434 64 V N -0.469 119.420 119.914 -0.042 0.000 2.256 64 V HA -0.217 3.903 4.120 -0.000 0.000 0.240 64 V C 2.218 178.299 176.094 -0.023 0.000 1.036 64 V CA 1.290 63.571 62.300 -0.032 0.000 1.008 64 V CB -0.349 31.465 31.823 -0.015 0.000 0.648 64 V HN 0.369 nan 8.190 nan 0.000 0.453 65 E N -0.537 119.656 120.200 -0.011 0.000 2.455 65 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 65 E C 2.268 178.876 176.600 0.014 0.000 1.045 65 E CA 0.636 57.038 56.400 0.005 0.000 0.872 65 E CB -0.016 29.688 29.700 0.007 0.000 0.792 65 E HN 0.350 nan 8.360 nan 0.000 0.542 66 R N 0.466 120.956 120.500 -0.017 0.000 2.057 66 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 66 R C 2.364 178.659 176.300 -0.009 0.000 1.136 66 R CA 0.609 56.696 56.100 -0.022 0.000 0.968 66 R CB -0.048 30.169 30.300 -0.138 0.000 0.863 66 R HN -0.028 nan 8.270 nan 0.000 0.433 67 R N 0.741 121.191 120.500 -0.084 0.000 2.174 67 R HA -0.207 4.133 4.340 -0.000 0.000 0.253 67 R C 1.996 178.351 176.300 0.091 0.000 1.165 67 R CA 1.757 57.841 56.100 -0.027 0.000 0.984 67 R CB -0.080 30.197 30.300 -0.037 0.000 0.873 67 R HN 0.256 nan 8.270 nan 0.000 0.456 68 R N -0.383 120.158 120.500 0.069 0.000 2.060 68 R HA -0.027 4.313 4.340 -0.000 0.000 0.225 68 R C 2.274 178.636 176.300 0.105 0.000 1.155 68 R CA 1.348 57.492 56.100 0.074 0.000 0.930 68 R CB -0.440 29.887 30.300 0.045 0.000 0.829 68 R HN 0.207 nan 8.270 nan 0.000 0.433 69 A N 0.107 122.995 122.820 0.114 0.000 2.225 69 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 69 A C 1.598 179.279 177.584 0.163 0.000 1.164 69 A CA 0.871 52.976 52.037 0.113 0.000 0.710 69 A CB -0.465 18.595 19.000 0.100 0.000 0.780 69 A HN 0.268 nan 8.150 nan 0.000 0.473 70 F N -0.308 119.643 119.950 0.002 0.000 2.615 70 F HA 0.151 4.678 4.527 -0.000 0.000 0.297 70 F C 1.707 177.508 175.800 0.002 0.000 1.124 70 F CA 1.056 59.057 58.000 0.002 0.000 1.451 70 F CB 0.314 39.315 39.000 0.003 0.000 1.103 70 F HN 0.104 nan 8.300 nan 0.000 0.569 71 K N -0.861 119.625 120.400 0.142 0.000 2.438 71 K HA 0.201 4.521 4.320 -0.000 0.000 0.205 71 K C 1.416 178.036 176.600 0.034 0.000 1.033 71 K CA -0.103 56.226 56.287 0.071 0.000 1.089 71 K CB 0.537 33.085 32.500 0.080 0.000 0.857 71 K HN 0.085 nan 8.250 nan 0.000 0.522 72 R N 0.432 120.949 120.500 0.029 0.000 2.297 72 R HA 0.018 4.358 4.340 -0.000 0.000 0.197 72 R C 1.189 177.485 176.300 -0.008 0.000 0.943 72 R CA 0.906 57.014 56.100 0.014 0.000 1.038 72 R CB 0.353 30.665 30.300 0.019 0.000 0.957 72 R HN 0.038 nan 8.270 nan 0.000 0.484 73 S N -1.281 114.403 115.700 -0.028 0.000 2.855 73 S HA 0.175 4.645 4.470 -0.000 0.000 0.249 73 S C 0.897 175.464 174.600 -0.055 0.000 1.033 73 S CA -0.597 57.573 58.200 -0.051 0.000 1.038 73 S CB 0.739 63.888 63.200 -0.086 0.000 0.960 73 S HN 0.108 nan 8.310 nan 0.000 0.548 74 Q N 0.535 120.316 119.800 -0.032 0.000 2.247 74 Q HA 0.296 4.636 4.340 -0.000 0.000 0.211 74 Q C 1.092 177.085 176.000 -0.012 0.000 0.861 74 Q CA 0.083 55.872 55.803 -0.023 0.000 0.949 74 Q CB 0.315 29.051 28.738 -0.003 0.000 1.115 74 Q HN 0.539 nan 8.270 nan 0.000 0.507 75 K N 0.140 120.534 120.400 -0.010 0.000 2.242 75 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 75 K C 0.787 177.381 176.600 -0.009 0.000 1.050 75 K CA 0.591 56.874 56.287 -0.006 0.000 0.981 75 K CB 0.632 33.131 32.500 -0.002 0.000 0.795 75 K HN -0.123 nan 8.250 nan 0.000 0.477 119 R N 1.585 121.865 120.500 -0.367 0.000 3.753 119 R HA -0.346 3.994 4.340 -0.000 0.000 0.472 119 R C 1.388 177.608 176.300 -0.134 0.000 0.242 119 R CA 2.571 58.484 56.100 -0.312 0.000 1.482 119 R CB -1.068 29.022 30.300 -0.350 0.000 0.920 119 R HN 0.593 nan 8.270 nan 0.000 0.594 120 E N 0.397 120.543 120.200 -0.091 0.000 2.284 120 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 120 E C 1.656 178.230 176.600 -0.044 0.000 1.008 120 E CA 1.795 58.167 56.400 -0.047 0.000 0.829 120 E CB -0.005 29.674 29.700 -0.034 0.000 0.744 120 E HN 0.350 nan 8.360 nan 0.000 0.491 121 K N -0.035 120.327 120.400 -0.062 0.000 2.116 121 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 121 K C 1.987 178.563 176.600 -0.040 0.000 1.052 121 K CA 0.912 57.170 56.287 -0.049 0.000 0.952 121 K CB 0.024 32.490 32.500 -0.057 0.000 0.729 121 K HN 0.082 nan 8.250 nan 0.000 0.446 122 E N 0.865 121.035 120.200 -0.050 0.000 2.358 122 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 122 E C 1.711 178.303 176.600 -0.014 0.000 1.010 122 E CA 0.088 56.469 56.400 -0.032 0.000 0.856 122 E CB 0.180 29.858 29.700 -0.037 0.000 0.795 122 E HN 0.215 nan 8.360 nan 0.000 0.504 123 L N 0.509 121.725 121.223 -0.012 0.000 2.265 123 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 123 L C 2.385 179.257 176.870 0.004 0.000 1.117 123 L CA 1.074 55.917 54.840 0.005 0.000 0.782 123 L CB -0.143 41.922 42.059 0.009 0.000 0.914 123 L HN 0.218 nan 8.230 nan 0.000 0.441 124 E N -0.451 119.747 120.200 -0.004 0.000 2.162 124 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 124 E C 2.236 178.833 176.600 -0.005 0.000 0.953 124 E CA 0.811 57.209 56.400 -0.004 0.000 0.849 124 E CB 0.246 29.942 29.700 -0.007 0.000 0.810 124 E HN 0.392 nan 8.360 nan 0.000 0.470 125 S N 0.372 116.067 115.700 -0.009 0.000 2.465 125 S HA -0.119 4.351 4.470 -0.000 0.000 0.241 125 S C 1.834 176.430 174.600 -0.007 0.000 1.000 125 S CA 0.756 58.950 58.200 -0.009 0.000 0.964 125 S CB -0.207 62.985 63.200 -0.012 0.000 0.763 125 S HN 0.272 nan 8.310 nan 0.000 0.512 126 I N 0.826 121.394 120.570 -0.003 0.000 2.810 126 I HA 0.028 4.198 4.170 -0.000 0.000 0.262 126 I C 1.627 177.743 176.117 -0.003 0.000 1.131 126 I CA 0.546 61.845 61.300 -0.002 0.000 1.453 126 I CB -0.109 37.895 38.000 0.007 0.000 1.161 126 I HN 0.138 nan 8.210 nan 0.000 0.444 127 D N 0.576 120.977 120.400 0.001 0.000 2.271 127 D HA -0.148 4.492 4.640 -0.000 0.000 0.207 127 D C 2.091 178.388 176.300 -0.004 0.000 0.983 127 D CA 0.958 54.959 54.000 0.001 0.000 0.878 127 D CB 0.115 40.918 40.800 0.005 0.000 0.920 127 D HN 0.120 nan 8.370 nan 0.000 0.479 128 V N 0.181 120.091 119.914 -0.007 0.000 2.300 128 V HA -0.121 3.999 4.120 -0.000 0.000 0.241 128 V C 2.261 178.344 176.094 -0.018 0.000 1.034 128 V CA 0.649 62.943 62.300 -0.009 0.000 1.021 128 V CB -0.397 31.422 31.823 -0.007 0.000 0.662 128 V HN 0.164 nan 8.190 nan 0.000 0.458 129 L N -0.166 121.044 121.223 -0.023 0.000 2.270 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.217 129 L C 1.964 178.800 176.870 -0.056 0.000 1.107 129 L CA 1.858 56.675 54.840 -0.039 0.000 0.772 129 L CB -0.584 41.454 42.059 -0.034 0.000 0.902 129 L HN 0.215 nan 8.230 nan 0.000 0.439 130 L N -0.917 120.282 121.223 -0.040 0.000 2.022 130 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 130 L C 1.863 178.707 176.870 -0.044 0.000 1.076 130 L CA 0.939 55.753 54.840 -0.044 0.000 0.749 130 L CB -0.585 41.459 42.059 -0.024 0.000 0.903 130 L HN 0.164 nan 8.230 nan 0.000 0.439 131 E N 0.287 120.472 120.200 -0.024 0.000 2.412 131 E HA -0.183 4.167 4.350 -0.000 0.000 0.207 131 E C 1.043 177.634 176.600 -0.014 0.000 1.252 131 E CA 0.238 56.630 56.400 -0.013 0.000 1.004 131 E CB 0.027 29.725 29.700 -0.003 0.000 1.027 131 E HN 0.568 nan 8.360 nan 0.000 0.517 132 Q N -1.732 118.044 119.800 -0.040 0.000 2.546 132 Q HA 0.003 4.343 4.340 -0.000 0.000 0.226 132 Q C 1.742 177.661 176.000 -0.134 0.000 0.769 132 Q CA 0.932 56.709 55.803 -0.043 0.000 0.954 132 Q CB 0.593 29.306 28.738 -0.041 0.000 1.319 132 Q HN 0.283 nan 8.270 nan 0.000 0.534 133 T N -1.280 113.134 114.554 -0.234 0.000 3.044 133 T HA 0.238 4.588 4.350 -0.000 0.000 0.260 133 T C 0.652 175.167 174.700 -0.309 0.000 1.019 133 T CA -0.116 61.694 62.100 -0.483 0.000 0.921 133 T CB 0.385 68.949 68.868 -0.507 0.000 1.053 133 T HN -0.087 nan 8.240 nan 0.000 0.533 134 T N 0.650 115.114 114.554 -0.152 0.000 2.923 134 T HA 0.574 4.924 4.350 -0.000 0.000 0.281 134 T C 1.547 176.226 174.700 -0.035 0.000 0.995 134 T CA -0.260 61.790 62.100 -0.082 0.000 0.985 134 T CB 1.307 70.144 68.868 -0.053 0.000 1.114 134 T HN 0.168 nan 8.240 nan 0.000 0.548 135 G N -0.851 107.941 108.800 -0.013 0.000 2.679 135 G HA2 0.290 4.250 3.960 -0.000 0.000 0.212 135 G HA3 0.290 4.250 3.960 -0.000 0.000 0.212 135 G C 1.351 176.256 174.900 0.008 0.000 1.137 135 G CA 0.559 45.664 45.100 0.009 0.000 0.787 135 G HN 1.261 nan 8.290 nan 0.000 0.534 136 G N 1.145 109.944 108.800 -0.001 0.000 2.562 136 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.241 136 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.241 136 G C 1.158 176.061 174.900 0.004 0.000 1.120 136 G CA 0.923 46.025 45.100 0.002 0.000 0.673 136 G HN 0.888 nan 8.290 nan 0.000 0.519 137 N N 0.342 119.046 118.700 0.006 0.000 2.268 137 N HA 0.100 4.840 4.740 -0.000 0.000 0.204 137 N C 0.681 176.193 175.510 0.003 0.000 1.124 137 N CA 0.105 53.159 53.050 0.006 0.000 0.838 137 N CB 0.066 38.558 38.487 0.008 0.000 0.994 137 N HN 0.309 nan 8.380 nan 0.000 0.489 138 N N 2.275 120.976 118.700 0.001 0.000 3.052 138 N HA 0.008 4.748 4.740 -0.000 0.000 0.302 138 N C 0.664 176.173 175.510 -0.003 0.000 1.332 138 N CA -0.103 52.946 53.050 -0.002 0.000 1.129 138 N CB 0.419 38.903 38.487 -0.004 0.000 1.436 138 N HN 0.327 nan 8.380 nan 0.000 0.536 139 K N -0.790 119.609 120.400 -0.001 0.000 2.366 139 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 139 K C 0.843 177.441 176.600 -0.004 0.000 1.045 139 K CA 1.389 57.675 56.287 -0.000 0.000 0.934 139 K CB 0.150 32.651 32.500 0.001 0.000 0.746 139 K HN 0.095 nan 8.250 nan 0.000 0.470 140 D N 0.408 120.803 120.400 -0.009 0.000 2.123 140 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 140 D C 1.710 178.001 176.300 -0.014 0.000 0.976 140 D CA 0.905 54.894 54.000 -0.017 0.000 0.831 140 D CB -0.149 40.639 40.800 -0.021 0.000 0.974 140 D HN 0.165 nan 8.370 nan 0.000 0.469 141 L N 1.539 122.758 121.223 -0.008 0.000 2.093 141 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 141 L C 2.038 178.912 176.870 0.007 0.000 1.085 141 L CA 1.538 56.376 54.840 -0.003 0.000 0.755 141 L CB -0.411 41.644 42.059 -0.006 0.000 0.904 141 L HN -0.140 nan 8.230 nan 0.000 0.435 142 K N -0.494 119.910 120.400 0.007 0.000 1.987 142 K HA -0.188 4.132 4.320 -0.000 0.000 0.216 142 K C 1.844 178.461 176.600 0.028 0.000 1.051 142 K CA 1.739 58.035 56.287 0.016 0.000 0.942 142 K CB -0.306 32.202 32.500 0.013 0.000 0.722 142 K HN 0.383 nan 8.250 nan 0.000 0.444 143 N N 0.263 118.976 118.700 0.022 0.000 2.205 143 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 143 N C 1.706 177.242 175.510 0.043 0.000 1.015 143 N CA 1.429 54.498 53.050 0.030 0.000 0.862 143 N CB -0.388 38.101 38.487 0.003 0.000 0.986 143 N HN 0.236 nan 8.380 nan 0.000 0.429 144 T N 1.322 115.889 114.554 0.023 0.000 2.821 144 T HA -0.001 4.349 4.350 -0.000 0.000 0.267 144 T C 1.925 176.681 174.700 0.093 0.000 1.046 144 T CA 0.761 62.882 62.100 0.035 0.000 1.139 144 T CB 0.020 68.893 68.868 0.008 0.000 0.871 144 T HN 0.085 nan 8.240 nan 0.000 0.454 145 M N 1.386 121.027 119.600 0.070 0.000 2.175 145 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 145 M C 2.209 178.570 176.300 0.100 0.000 1.063 145 M CA 1.194 56.539 55.300 0.075 0.000 1.119 145 M CB -1.247 31.381 32.600 0.046 0.000 1.377 145 M HN 0.325 nan 8.290 nan 0.000 0.415 146 Q N -0.962 118.903 119.800 0.108 0.000 1.917 146 Q HA -0.234 4.106 4.340 -0.000 0.000 0.205 146 Q C 2.143 178.256 176.000 0.189 0.000 0.988 146 Q CA 2.102 57.984 55.803 0.133 0.000 0.851 146 Q CB -0.771 28.045 28.738 0.129 0.000 0.916 146 Q HN 0.515 nan 8.270 nan 0.000 0.424 147 Y N 1.304 121.629 120.300 0.042 0.000 2.096 147 Y HA -0.289 4.261 4.550 0.000 0.000 0.278 147 Y C 1.970 177.882 175.900 0.020 0.000 1.192 147 Y CA 1.619 59.679 58.100 -0.067 0.000 1.143 147 Y CB -0.289 38.017 38.460 -0.256 0.000 0.963 147 Y HN 0.110 nan 8.280 nan 0.000 0.505 148 L N -0.855 120.505 121.223 0.229 0.000 2.362 148 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 148 L C 2.099 179.033 176.870 0.107 0.000 1.134 148 L CA 1.802 56.734 54.840 0.155 0.000 0.807 148 L CB -0.293 41.864 42.059 0.164 0.000 0.927 148 L HN 0.365 nan 8.230 nan 0.000 0.447 149 T N -1.720 112.905 114.554 0.119 0.000 2.990 149 T HA 0.027 4.377 4.350 -0.000 0.000 0.249 149 T C 1.566 176.355 174.700 0.148 0.000 1.039 149 T CA 0.109 62.278 62.100 0.115 0.000 1.036 149 T CB 0.198 69.117 68.868 0.085 0.000 0.994 149 T HN 0.270 nan 8.240 nan 0.000 0.489 150 N N 0.566 119.381 118.700 0.191 0.000 2.197 150 N HA 0.077 4.817 4.740 -0.000 0.000 0.184 150 N C 0.995 176.574 175.510 0.115 0.000 1.030 150 N CA 1.019 54.182 53.050 0.189 0.000 0.851 150 N CB -0.188 38.443 38.487 0.240 0.000 1.003 150 N HN 0.333 nan 8.380 nan 0.000 0.430 151 F N 1.933 121.755 119.950 -0.213 0.000 2.811 151 F HA 0.155 4.682 4.527 0.000 0.000 0.301 151 F C 1.217 176.899 175.800 -0.197 0.000 1.151 151 F CA -0.518 57.312 58.000 -0.284 0.000 1.412 151 F CB -0.905 37.765 39.000 -0.550 0.000 1.113 151 F HN -0.204 nan 8.300 nan 0.000 0.579 152 S N 0.502 116.255 115.700 0.089 0.000 2.569 152 S HA 0.089 4.559 4.470 -0.000 0.000 0.274 152 S C 1.208 175.825 174.600 0.028 0.000 1.353 152 S CA -0.590 57.670 58.200 0.100 0.000 1.023 152 S CB 1.199 64.488 63.200 0.148 0.000 0.876 152 S HN 0.432 nan 8.310 nan 0.000 0.540 153 R N -0.276 120.254 120.500 0.051 0.000 2.437 153 R HA 0.350 4.690 4.340 -0.000 0.000 0.257 153 R C -1.219 174.621 176.300 -0.767 0.000 0.927 153 R CA 0.027 55.935 56.100 -0.320 0.000 1.078 153 R CB 0.233 30.340 30.300 -0.322 0.000 1.161 153 R HN 0.643 nan 8.270 nan 0.000 0.529 154 F N -2.011 117.976 119.950 0.061 0.000 2.645 154 F HA 0.399 4.926 4.527 -0.000 0.000 0.310 154 F C 0.742 176.588 175.800 0.076 0.000 1.102 154 F CA -1.014 57.025 58.000 0.064 0.000 0.952 154 F CB 1.437 40.458 39.000 0.034 0.000 1.326 154 F HN -0.337 nan 8.300 nan 0.000 0.456 155 R N -0.327 120.313 120.500 0.233 0.000 2.310 155 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 155 R C -0.706 175.660 176.300 0.109 0.000 0.891 155 R CA 0.126 56.307 56.100 0.135 0.000 1.060 155 R CB 0.408 30.753 30.300 0.075 0.000 1.188 155 R HN 0.620 nan 8.270 nan 0.000 0.607 156 D N 1.529 122.004 120.400 0.124 0.000 2.264 156 D HA -0.019 4.621 4.640 -0.000 0.000 0.250 156 D C 0.026 176.364 176.300 0.064 0.000 1.113 156 D CA 0.065 54.114 54.000 0.082 0.000 0.871 156 D CB 2.105 42.951 40.800 0.076 0.000 1.167 156 D HN 0.124 nan 8.370 nan 0.000 0.447 157 Q N 2.098 121.919 119.800 0.035 0.000 2.541 157 Q HA -0.133 4.207 4.340 -0.000 0.000 0.215 157 Q C 0.895 176.895 176.000 0.000 0.000 0.977 157 Q CA 1.376 57.186 55.803 0.011 0.000 0.934 157 Q CB 0.241 28.984 28.738 0.008 0.000 0.988 157 Q HN 0.495 nan 8.270 nan 0.000 0.521 158 E N -1.076 119.133 120.200 0.015 0.000 2.038 158 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 158 E C 1.932 178.536 176.600 0.006 0.000 0.967 158 E CA 1.405 57.811 56.400 0.010 0.000 0.816 158 E CB -0.228 29.485 29.700 0.022 0.000 0.784 158 E HN 0.568 nan 8.360 nan 0.000 0.456 159 T N 0.346 114.926 114.554 0.044 0.000 2.653 159 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 159 T C 2.140 176.804 174.700 -0.060 0.000 1.035 159 T CA 1.618 63.764 62.100 0.077 0.000 1.154 159 T CB -0.944 68.062 68.868 0.230 0.000 0.862 159 T HN -0.029 nan 8.240 nan 0.000 0.441 160 V N 1.903 121.738 119.914 -0.131 0.000 2.720 160 V HA 0.005 4.125 4.120 -0.000 0.000 0.256 160 V C 2.974 178.946 176.094 -0.203 0.000 1.082 160 V CA 1.525 63.636 62.300 -0.316 0.000 1.101 160 V CB -1.501 30.203 31.823 -0.198 0.000 0.693 160 V HN 0.743 nan 8.190 nan 0.000 0.479 161 G N -0.241 108.495 108.800 -0.106 0.000 2.394 161 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.214 161 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.214 161 G C 1.774 176.630 174.900 -0.073 0.000 1.176 161 G CA 0.861 45.918 45.100 -0.072 0.000 0.786 161 G HN 0.575 nan 8.290 nan 0.000 0.533 162 A N 0.313 123.095 122.820 -0.062 0.000 1.902 162 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 162 A C 2.603 180.145 177.584 -0.070 0.000 1.181 162 A CA 1.846 53.856 52.037 -0.045 0.000 0.623 162 A CB -0.759 18.233 19.000 -0.014 0.000 0.818 162 A HN 0.262 nan 8.150 nan 0.000 0.443 163 V N 0.537 120.369 119.914 -0.137 0.000 2.250 163 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 163 V C 2.436 178.454 176.094 -0.128 0.000 1.060 163 V CA 2.369 64.561 62.300 -0.180 0.000 1.030 163 V CB -0.818 30.738 31.823 -0.445 0.000 0.643 163 V HN 0.592 nan 8.190 nan 0.000 0.445 164 I N -0.520 119.971 120.570 -0.132 0.000 2.090 164 I HA -0.303 3.867 4.170 -0.000 0.000 0.236 164 I C 2.766 178.850 176.117 -0.054 0.000 1.064 164 I CA 1.809 63.057 61.300 -0.086 0.000 1.324 164 I CB -0.680 37.273 38.000 -0.078 0.000 1.044 164 I HN 0.358 nan 8.210 nan 0.000 0.399 165 Q N 0.319 120.091 119.800 -0.047 0.000 2.133 165 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 165 Q C 2.250 178.235 176.000 -0.025 0.000 0.991 165 Q CA 1.724 57.509 55.803 -0.030 0.000 0.867 165 Q CB -0.412 28.311 28.738 -0.024 0.000 0.911 165 Q HN 0.404 nan 8.270 nan 0.000 0.417 166 L N 0.796 122.002 121.223 -0.029 0.000 1.948 166 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 166 L C 2.062 178.918 176.870 -0.022 0.000 1.074 166 L CA 1.693 56.520 54.840 -0.021 0.000 0.753 166 L CB -0.662 41.387 42.059 -0.017 0.000 0.888 166 L HN 0.186 nan 8.230 nan 0.000 0.432 167 L N -0.510 120.696 121.223 -0.029 0.000 2.349 167 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 167 L C 1.551 178.407 176.870 -0.025 0.000 1.130 167 L CA 1.017 55.840 54.840 -0.028 0.000 0.791 167 L CB -0.693 41.345 42.059 -0.035 0.000 0.918 167 L HN 0.294 nan 8.230 nan 0.000 0.444 168 K N 0.117 120.503 120.400 -0.023 0.000 2.862 168 K HA 0.065 4.385 4.320 -0.000 0.000 0.229 168 K C 1.102 177.694 176.600 -0.013 0.000 1.107 168 K CA 0.191 56.469 56.287 -0.016 0.000 1.222 168 K CB 0.158 32.650 32.500 -0.013 0.000 1.067 168 K HN 0.265 nan 8.250 nan 0.000 0.464 169 S N -2.538 113.153 115.700 -0.015 0.000 2.666 169 S HA 0.018 4.488 4.470 -0.000 0.000 0.239 169 S C 1.399 175.989 174.600 -0.018 0.000 1.031 169 S CA -0.381 57.811 58.200 -0.013 0.000 1.015 169 S CB 0.391 63.584 63.200 -0.012 0.000 0.981 169 S HN 0.090 nan 8.310 nan 0.000 0.547 170 T N 1.376 115.916 114.554 -0.024 0.000 2.698 170 T HA 0.394 4.744 4.350 -0.000 0.000 0.260 170 T C 1.816 176.489 174.700 -0.046 0.000 1.044 170 T CA 1.245 63.324 62.100 -0.036 0.000 1.149 170 T CB -0.966 67.874 68.868 -0.046 0.000 0.864 170 T HN 1.151 nan 8.240 nan 0.000 0.419 171 G N 0.707 109.478 108.800 -0.048 0.000 2.184 171 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.206 171 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.206 171 G C 0.061 174.883 174.900 -0.131 0.000 0.995 171 G CA -0.314 44.754 45.100 -0.053 0.000 0.651 171 G HN 0.485 nan 8.290 nan 0.000 0.511 172 L N 1.834 122.976 121.223 -0.135 0.000 2.483 172 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 172 L C 0.819 177.609 176.870 -0.134 0.000 1.220 172 L CA -0.640 54.073 54.840 -0.212 0.000 0.833 172 L CB 0.294 42.289 42.059 -0.107 0.000 1.102 172 L HN 0.185 nan 8.230 nan 0.000 0.490 173 H N 2.658 121.757 119.070 0.047 0.000 2.646 173 H HA 0.106 4.662 4.556 0.000 0.000 0.325 173 H C -1.569 173.812 175.328 0.089 0.000 1.075 173 H CA -2.276 53.813 56.048 0.069 0.000 1.421 173 H CB 0.738 30.550 29.762 0.083 0.000 1.461 173 H HN 0.345 nan 8.280 nan 0.000 0.525 174 P HA -0.307 nan 4.420 nan 0.000 0.230 174 P C 1.572 178.988 177.300 0.193 0.000 1.150 174 P CA 1.609 64.805 63.100 0.160 0.000 0.933 174 P CB -0.055 31.736 31.700 0.150 0.000 0.785 175 F N 0.361 120.347 119.950 0.060 0.000 2.095 175 F HA -0.201 4.326 4.527 0.000 0.000 0.298 175 F C 2.037 177.856 175.800 0.032 0.000 1.104 175 F CA 1.647 59.667 58.000 0.033 0.000 1.232 175 F CB -0.906 38.113 39.000 0.032 0.000 0.987 175 F HN 0.003 nan 8.300 nan 0.000 0.475 176 E N -0.346 119.864 120.200 0.017 0.000 2.031 176 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 176 E C 1.887 178.428 176.600 -0.098 0.000 0.994 176 E CA 1.615 57.954 56.400 -0.103 0.000 0.800 176 E CB -0.485 29.210 29.700 -0.009 0.000 0.752 176 E HN 0.223 nan 8.360 nan 0.000 0.447 177 V N 0.561 120.458 119.914 -0.028 0.000 3.467 177 V HA -0.152 3.968 4.120 -0.000 0.000 0.275 177 V C 1.304 177.374 176.094 -0.040 0.000 1.230 177 V CA 1.378 63.662 62.300 -0.026 0.000 1.196 177 V CB -1.090 30.735 31.823 0.004 0.000 0.884 177 V HN 0.331 nan 8.190 nan 0.000 0.548 178 A N -1.677 121.095 122.820 -0.080 0.000 1.917 178 A HA 0.138 4.458 4.320 -0.000 0.000 0.200 178 A C 1.989 179.499 177.584 -0.124 0.000 1.671 178 A CA -0.047 51.944 52.037 -0.076 0.000 1.034 178 A CB 0.002 18.978 19.000 -0.040 0.000 1.057 178 A HN 0.311 nan 8.150 nan 0.000 0.507 179 Q N 0.352 119.997 119.800 -0.259 0.000 2.181 179 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 179 Q C 1.904 177.827 176.000 -0.128 0.000 0.980 179 Q CA 1.153 56.800 55.803 -0.260 0.000 0.862 179 Q CB -0.312 28.159 28.738 -0.445 0.000 0.905 179 Q HN 0.692 nan 8.270 nan 0.000 0.429 180 L N -0.829 120.330 121.223 -0.105 0.000 2.217 180 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 180 L C 2.137 179.002 176.870 -0.009 0.000 1.107 180 L CA 0.993 55.803 54.840 -0.051 0.000 0.783 180 L CB -0.414 41.617 42.059 -0.047 0.000 0.919 180 L HN 0.227 nan 8.230 nan 0.000 0.442 181 G N -1.259 107.535 108.800 -0.010 0.000 2.551 181 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 181 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 181 G C 1.243 176.212 174.900 0.114 0.000 1.137 181 G CA 0.744 45.867 45.100 0.039 0.000 0.798 181 G HN 0.456 nan 8.290 nan 0.000 0.536 182 S N -0.533 115.203 115.700 0.060 0.000 2.663 182 S HA 0.523 4.993 4.470 -0.000 0.000 0.243 182 S C -0.004 174.624 174.600 0.047 0.000 1.009 182 S CA -0.458 57.791 58.200 0.081 0.000 0.988 182 S CB 0.215 63.459 63.200 0.074 0.000 0.896 182 S HN 0.084 nan 8.310 nan 0.000 0.502 183 L N 2.156 123.392 121.223 0.023 0.000 2.404 183 L HA 0.673 5.013 4.340 -0.000 0.000 0.272 183 L C 0.151 177.018 176.870 -0.005 0.000 0.980 183 L CA -0.956 53.888 54.840 0.006 0.000 0.836 183 L CB 1.665 43.718 42.059 -0.010 0.000 1.238 183 L HN 0.219 nan 8.230 nan 0.000 0.408 184 A N 2.093 124.902 122.820 -0.019 0.000 2.587 184 A HA 0.243 4.563 4.320 -0.000 0.000 0.235 184 A C -0.159 177.411 177.584 -0.023 0.000 1.044 184 A CA 0.432 52.449 52.037 -0.034 0.000 0.754 184 A CB -0.072 18.896 19.000 -0.054 0.000 0.968 184 A HN 0.797 nan 8.150 nan 0.000 0.509 185 C N 2.632 121.919 119.300 -0.022 0.000 2.817 185 C HA 0.354 4.814 4.460 -0.000 0.000 0.385 185 C C 0.561 175.541 174.990 -0.018 0.000 1.050 185 C CA -0.805 58.203 59.018 -0.018 0.000 1.245 185 C CB 0.988 28.719 27.740 -0.014 0.000 1.706 185 C HN 1.004 nan 8.230 nan 0.000 0.488 186 D N 1.090 121.479 120.400 -0.018 0.000 2.290 186 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 186 D C 0.789 177.081 176.300 -0.013 0.000 0.967 186 D CA 1.052 55.042 54.000 -0.018 0.000 0.893 186 D CB 0.164 40.952 40.800 -0.020 0.000 1.037 186 D HN 0.552 nan 8.370 nan 0.000 0.477 187 T N 0.156 114.703 114.554 -0.012 0.000 2.944 187 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 187 T C 1.105 175.800 174.700 -0.009 0.000 1.010 187 T CA -0.415 61.679 62.100 -0.009 0.000 1.025 187 T CB 2.089 70.953 68.868 -0.008 0.000 1.079 187 T HN -0.000 nan 8.240 nan 0.000 0.516 188 A N 0.309 123.124 122.820 -0.008 0.000 2.016 188 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 188 A C 1.977 179.558 177.584 -0.006 0.000 1.162 188 A CA 0.968 53.001 52.037 -0.007 0.000 0.662 188 A CB -0.524 18.472 19.000 -0.007 0.000 0.812 188 A HN 0.863 nan 8.150 nan 0.000 0.450 189 D N -0.132 120.265 120.400 -0.005 0.000 2.117 189 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 189 D C 1.871 178.169 176.300 -0.003 0.000 0.987 189 D CA 1.484 55.482 54.000 -0.003 0.000 0.829 189 D CB -0.108 40.691 40.800 -0.002 0.000 0.961 189 D HN 0.667 nan 8.370 nan 0.000 0.460 190 E N -0.186 120.010 120.200 -0.005 0.000 2.110 190 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 190 E C 1.854 178.449 176.600 -0.008 0.000 0.988 190 E CA 1.061 57.458 56.400 -0.006 0.000 0.804 190 E CB 0.021 29.716 29.700 -0.009 0.000 0.745 190 E HN 0.231 nan 8.360 nan 0.000 0.458 191 A N 1.692 124.506 122.820 -0.010 0.000 1.823 191 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 191 A C 1.811 179.388 177.584 -0.012 0.000 1.225 191 A CA 1.339 53.367 52.037 -0.015 0.000 0.604 191 A CB -0.409 18.581 19.000 -0.016 0.000 0.878 191 A HN 0.110 nan 8.150 nan 0.000 0.450 192 K N -0.031 120.365 120.400 -0.008 0.000 2.675 192 K HA -0.056 4.264 4.320 -0.000 0.000 0.194 192 K C 0.774 177.377 176.600 0.004 0.000 1.029 192 K CA 1.198 57.484 56.287 -0.002 0.000 0.980 192 K CB -0.351 32.148 32.500 -0.001 0.000 0.803 192 K HN 0.465 nan 8.250 nan 0.000 0.493 193 T N 0.151 114.707 114.554 0.002 0.000 2.989 193 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 193 T C 1.175 175.880 174.700 0.009 0.000 0.981 193 T CA -0.193 61.911 62.100 0.007 0.000 0.980 193 T CB 0.421 69.292 68.868 0.006 0.000 1.133 193 T HN 0.079 nan 8.240 nan 0.000 0.489 194 L N 1.397 122.621 121.223 0.002 0.000 2.629 194 L HA 0.476 4.816 4.340 -0.000 0.000 0.230 194 L C -0.035 176.830 176.870 -0.009 0.000 1.151 194 L CA 0.596 55.436 54.840 0.000 0.000 0.924 194 L CB 0.109 42.165 42.059 -0.005 0.000 1.137 194 L HN 0.234 nan 8.230 nan 0.000 0.457 195 I N -0.038 120.530 120.570 -0.003 0.000 2.788 195 I HA 0.081 4.251 4.170 -0.000 0.000 0.310 195 I C -1.640 174.490 176.117 0.021 0.000 1.591 195 I CA -0.540 60.757 61.300 -0.006 0.000 0.773 195 I CB 1.106 39.080 38.000 -0.043 0.000 2.033 195 I HN -0.148 nan 8.210 nan 0.000 0.575 196 P HA -0.240 nan 4.420 nan 0.000 0.220 196 P C 1.351 178.681 177.300 0.049 0.000 1.142 196 P CA 1.621 64.745 63.100 0.039 0.000 0.801 196 P CB 0.029 31.755 31.700 0.043 0.000 0.764 197 S N -1.793 113.949 115.700 0.070 0.000 2.607 197 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 197 S C 1.890 176.527 174.600 0.063 0.000 0.969 197 S CA 0.187 58.439 58.200 0.087 0.000 0.927 197 S CB -1.157 62.127 63.200 0.141 0.000 0.772 197 S HN 0.133 nan 8.310 nan 0.000 0.533 198 L N 0.767 122.011 121.223 0.034 0.000 2.071 198 L HA -0.007 4.333 4.340 -0.000 0.000 0.201 198 L C 2.241 179.117 176.870 0.009 0.000 1.076 198 L CA 0.617 55.462 54.840 0.010 0.000 0.755 198 L CB -1.073 40.984 42.059 -0.003 0.000 0.915 198 L HN 0.205 nan 8.230 nan 0.000 0.445 199 N N 0.702 119.409 118.700 0.013 0.000 1.555 199 N HA -0.349 4.391 4.740 -0.000 0.000 0.117 199 N C 1.165 176.679 175.510 0.007 0.000 0.205 199 N CA 2.598 55.655 53.050 0.011 0.000 1.226 199 N CB -0.917 37.581 38.487 0.018 0.000 0.869 199 N HN 0.395 nan 8.380 nan 0.000 1.086 200 N N 0.832 119.538 118.700 0.010 0.000 2.280 200 N HA 0.063 4.803 4.740 -0.000 0.000 0.192 200 N C 0.430 175.940 175.510 0.000 0.000 1.109 200 N CA 0.173 53.227 53.050 0.007 0.000 0.855 200 N CB 0.348 38.842 38.487 0.012 0.000 0.974 200 N HN 0.467 nan 8.380 nan 0.000 0.482 201 K N 0.528 120.924 120.400 -0.007 0.000 2.458 201 K HA 0.272 4.592 4.320 -0.000 0.000 0.194 201 K C 0.051 176.634 176.600 -0.028 0.000 1.024 201 K CA 0.340 56.613 56.287 -0.023 0.000 1.108 201 K CB 1.053 33.524 32.500 -0.047 0.000 0.846 201 K HN 0.081 nan 8.250 nan 0.000 0.518 202 I N 0.766 121.325 120.570 -0.018 0.000 2.728 202 I HA -0.081 4.089 4.170 -0.000 0.000 0.286 202 I C -0.711 175.399 176.117 -0.011 0.000 1.623 202 I CA -0.503 60.786 61.300 -0.017 0.000 1.048 202 I CB 1.978 39.964 38.000 -0.023 0.000 1.474 202 I HN 0.075 nan 8.210 nan 0.000 0.439 203 S N 4.361 120.056 115.700 -0.009 0.000 2.566 203 S HA 0.063 4.533 4.470 -0.000 0.000 0.280 203 S C 0.752 175.348 174.600 -0.007 0.000 1.343 203 S CA -0.072 58.124 58.200 -0.007 0.000 1.036 203 S CB 0.882 64.079 63.200 -0.006 0.000 0.866 203 S HN 0.629 nan 8.310 nan 0.000 0.526 204 D N 1.662 122.059 120.400 -0.005 0.000 2.117 204 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 204 D C 1.284 177.580 176.300 -0.006 0.000 0.987 204 D CA 1.412 55.409 54.000 -0.005 0.000 0.829 204 D CB -0.307 40.490 40.800 -0.004 0.000 0.961 204 D HN 0.661 nan 8.370 nan 0.000 0.460 205 D N 1.166 121.563 120.400 -0.005 0.000 2.092 205 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 205 D C 1.989 178.285 176.300 -0.006 0.000 0.994 205 D CA 0.787 54.784 54.000 -0.005 0.000 0.828 205 D CB -0.115 40.682 40.800 -0.004 0.000 0.963 205 D HN 0.290 nan 8.370 nan 0.000 0.450 206 E N 0.486 120.682 120.200 -0.007 0.000 2.021 206 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 206 E C 2.256 178.851 176.600 -0.009 0.000 1.015 206 E CA 0.621 57.017 56.400 -0.008 0.000 0.824 206 E CB -0.460 29.234 29.700 -0.010 0.000 0.762 206 E HN 0.135 nan 8.360 nan 0.000 0.454 207 L N 1.676 122.892 121.223 -0.010 0.000 2.263 207 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 207 L C 2.046 178.911 176.870 -0.009 0.000 1.111 207 L CA 1.891 56.724 54.840 -0.011 0.000 0.773 207 L CB -0.406 41.645 42.059 -0.013 0.000 0.906 207 L HN 0.066 nan 8.230 nan 0.000 0.439 208 E N -0.425 119.771 120.200 -0.007 0.000 2.028 208 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 208 E C 2.342 178.939 176.600 -0.005 0.000 0.984 208 E CA 1.168 57.565 56.400 -0.006 0.000 0.800 208 E CB -0.114 29.582 29.700 -0.006 0.000 0.758 208 E HN 0.417 nan 8.360 nan 0.000 0.448 209 R N 0.112 120.609 120.500 -0.004 0.000 2.112 209 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 209 R C 2.483 178.783 176.300 -0.000 0.000 1.137 209 R CA 1.881 57.980 56.100 -0.002 0.000 0.944 209 R CB -0.667 29.631 30.300 -0.003 0.000 0.857 209 R HN 0.308 nan 8.270 nan 0.000 0.435 210 I N 0.912 121.481 120.570 -0.002 0.000 2.194 210 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 210 I C 2.294 178.415 176.117 0.006 0.000 1.093 210 I CA 1.387 62.688 61.300 0.001 0.000 1.355 210 I CB -0.333 37.664 38.000 -0.005 0.000 1.046 210 I HN 0.179 nan 8.210 nan 0.000 0.413 211 L N 0.308 121.533 121.223 0.002 0.000 2.201 211 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 211 L C 2.541 179.413 176.870 0.004 0.000 1.105 211 L CA 1.277 56.119 54.840 0.003 0.000 0.775 211 L CB -0.441 41.616 42.059 -0.004 0.000 0.913 211 L HN 0.204 nan 8.230 nan 0.000 0.440 212 K N 0.023 120.425 120.400 0.002 0.000 2.025 212 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 212 K C 1.771 178.375 176.600 0.008 0.000 1.049 212 K CA 1.172 57.460 56.287 0.001 0.000 0.933 212 K CB -0.072 32.428 32.500 -0.000 0.000 0.714 212 K HN 0.300 nan 8.250 nan 0.000 0.438 213 E N 0.809 121.018 120.200 0.014 0.000 2.516 213 E HA -0.078 4.272 4.350 -0.000 0.000 0.199 213 E C 1.737 178.364 176.600 0.046 0.000 1.069 213 E CA 0.332 56.746 56.400 0.024 0.000 0.876 213 E CB 0.100 29.812 29.700 0.020 0.000 0.843 213 E HN 0.300 nan 8.360 nan 0.000 0.530 214 L N 0.190 121.442 121.223 0.048 0.000 2.116 214 L HA -0.089 4.251 4.340 -0.000 0.000 0.200 214 L C 2.581 179.484 176.870 0.054 0.000 1.084 214 L CA 1.106 55.999 54.840 0.088 0.000 0.766 214 L CB -0.708 41.399 42.059 0.081 0.000 0.930 214 L HN 0.122 nan 8.230 nan 0.000 0.453 215 S N -0.443 115.261 115.700 0.006 0.000 2.493 215 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 215 S C 1.453 176.039 174.600 -0.024 0.000 0.991 215 S CA 1.506 59.686 58.200 -0.033 0.000 0.957 215 S CB -0.561 62.616 63.200 -0.037 0.000 0.756 215 S HN 0.381 nan 8.310 nan 0.000 0.521 216 N N 0.947 119.650 118.700 0.005 0.000 2.333 216 N HA 0.284 5.024 4.740 -0.000 0.000 0.178 216 N C 1.371 176.897 175.510 0.027 0.000 1.018 216 N CA 0.722 53.778 53.050 0.010 0.000 0.882 216 N CB -0.140 38.357 38.487 0.015 0.000 0.984 216 N HN 0.396 nan 8.380 nan 0.000 0.434 217 L N -0.032 121.229 121.223 0.064 0.000 2.554 217 L HA 0.174 4.514 4.340 -0.000 0.000 0.225 217 L C 0.412 177.343 176.870 0.102 0.000 1.104 217 L CA 0.008 54.920 54.840 0.120 0.000 0.866 217 L CB -0.025 42.153 42.059 0.198 0.000 1.047 217 L HN 0.173 nan 8.230 nan 0.000 0.468 218 E N 2.198 122.378 120.200 -0.033 0.000 2.311 218 E HA -0.043 4.307 4.350 -0.000 0.000 0.247 218 E C -0.195 176.272 176.600 -0.222 0.000 1.215 218 E CA -0.222 55.994 56.400 -0.307 0.000 0.957 218 E CB 0.215 29.747 29.700 -0.280 0.000 1.020 218 E HN 0.051 nan 8.360 nan 0.000 0.461 219 T N 4.334 118.763 114.554 -0.208 0.000 2.939 219 T HA -0.051 4.299 4.350 -0.000 0.000 0.312 219 T C 0.740 175.416 174.700 -0.041 0.000 1.064 219 T CA 0.109 62.176 62.100 -0.055 0.000 1.136 219 T CB 0.299 69.180 68.868 0.023 0.000 1.035 219 T HN 0.395 nan 8.240 nan 0.000 0.538 220 L N 1.688 122.923 121.223 0.020 0.000 2.464 220 L HA 0.385 4.725 4.340 -0.000 0.000 0.224 220 L C -0.162 176.842 176.870 0.223 0.000 1.219 220 L CA -0.452 54.421 54.840 0.054 0.000 0.831 220 L CB 0.215 42.294 42.059 0.033 0.000 1.284 220 L HN 0.566 nan 8.230 nan 0.000 0.522 221 Y N 0.000 120.259 120.300 -0.069 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 221 Y CB 0.000 38.413 38.460 -0.078 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758