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 2xty_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMALALVG EKIDRNRFTG EKIENSTFFN CDFSGADLSG TEFIGCQFYD DATA SEQUENCE RESQKGCNFS RAMLKDAIFK SCDLSMADFR NSSALGIEIR HCRAQGADFR DATA SEQUENCE GASFXXXXXX XXXXCSAYIT NTNLSYANFS KVVLEKCELW ENRWIGAQVL DATA SEQUENCE GATFSGSDLS GGEFSTFDWE AANFTHCDLT NSELGDLDIR GVDLQGVKLD DATA SEQUENCE NYQASLLMER LGIAVIG 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.785 174.900 -0.191 0.000 0.946 -2 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 -1 S N -0.341 115.139 115.700 -0.366 0.000 2.599 -1 S HA 0.893 5.363 4.470 -0.000 0.000 0.294 -1 S C -1.207 173.034 174.600 -0.599 0.000 1.094 -1 S CA -0.828 57.174 58.200 -0.331 0.000 0.931 -1 S CB 1.722 64.837 63.200 -0.143 0.000 1.093 -1 S HN 0.644 nan 8.310 nan 0.000 0.488 0 H N 0.694 119.798 119.070 0.056 0.000 2.930 0 H HA 0.584 5.140 4.556 -0.000 0.000 0.371 0 H C -1.128 174.231 175.328 0.051 0.000 1.169 0 H CA -0.682 55.412 56.048 0.077 0.000 1.157 0 H CB 1.947 31.801 29.762 0.154 0.000 1.789 0 H HN 0.548 nan 8.280 nan 0.000 0.547 1 M N 1.076 120.766 119.600 0.151 0.000 2.326 1 M HA 0.539 5.019 4.480 -0.000 0.000 0.292 1 M C -0.502 175.822 176.300 0.039 0.000 1.081 1 M CA 0.198 55.541 55.300 0.071 0.000 0.919 1 M CB 1.514 34.136 32.600 0.037 0.000 1.634 1 M HN 0.801 nan 8.290 nan 0.000 0.451 2 A N 3.765 126.584 122.820 -0.002 0.000 2.846 2 A HA -0.132 4.188 4.320 -0.000 0.000 0.287 2 A C -0.677 176.860 177.584 -0.078 0.000 1.469 2 A CA 0.837 52.845 52.037 -0.048 0.000 0.757 2 A CB -2.734 16.247 19.000 -0.030 0.000 1.033 2 A HN 0.845 nan 8.150 nan 0.000 0.516 3 L N -1.415 119.744 121.223 -0.107 0.000 2.453 3 L HA 0.557 4.897 4.340 -0.000 0.000 0.261 3 L C 0.813 177.496 176.870 -0.311 0.000 1.179 3 L CA 0.258 55.002 54.840 -0.161 0.000 0.813 3 L CB 1.205 43.185 42.059 -0.131 0.000 1.110 3 L HN 0.869 nan 8.230 nan 0.000 0.466 4 A N 3.156 125.812 122.820 -0.273 0.000 2.499 4 A HA 0.713 5.033 4.320 -0.000 0.000 0.280 4 A C -1.178 176.253 177.584 -0.254 0.000 1.135 4 A CA -0.372 51.465 52.037 -0.334 0.000 0.744 4 A CB 0.798 19.657 19.000 -0.235 0.000 1.213 4 A HN 0.404 nan 8.150 nan 0.000 0.434 5 L N 1.654 122.689 121.223 -0.313 0.000 2.342 5 L HA 0.841 5.181 4.340 -0.000 0.000 0.271 5 L C -0.198 176.641 176.870 -0.052 0.000 1.008 5 L CA -0.849 53.929 54.840 -0.103 0.000 0.818 5 L CB 1.945 44.039 42.059 0.057 0.000 1.296 5 L HN 0.544 nan 8.230 nan 0.000 0.427 6 V N 1.230 121.158 119.914 0.024 0.000 2.733 6 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 6 V C 0.580 176.713 176.094 0.066 0.000 1.084 6 V CA 0.274 62.629 62.300 0.091 0.000 0.905 6 V CB 1.521 33.419 31.823 0.125 0.000 1.010 6 V HN 0.922 nan 8.190 nan 0.000 0.424 7 G N 4.311 113.155 108.800 0.073 0.000 2.225 7 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 7 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 7 G C 0.006 174.907 174.900 0.001 0.000 1.024 7 G CA 0.866 45.985 45.100 0.030 0.000 0.784 7 G HN 0.870 nan 8.290 nan 0.000 0.507 8 E N -0.415 119.782 120.200 -0.005 0.000 2.242 8 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 8 E C 0.238 176.781 176.600 -0.096 0.000 1.002 8 E CA -0.755 55.621 56.400 -0.040 0.000 0.841 8 E CB 1.223 30.908 29.700 -0.024 0.000 1.109 8 E HN 0.255 nan 8.360 nan 0.000 0.394 9 K N 3.194 123.537 120.400 -0.095 0.000 2.276 9 K HA 0.184 4.503 4.320 -0.000 0.000 0.285 9 K C -0.625 175.883 176.600 -0.153 0.000 1.062 9 K CA -0.544 55.668 56.287 -0.125 0.000 0.918 9 K CB 0.462 32.913 32.500 -0.082 0.000 1.055 9 K HN 0.316 nan 8.250 nan 0.000 0.477 10 I N 3.861 124.288 120.570 -0.239 0.000 2.371 10 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 10 I C 0.363 176.405 176.117 -0.125 0.000 1.028 10 I CA -0.517 60.637 61.300 -0.243 0.000 1.345 10 I CB 0.711 38.406 38.000 -0.509 0.000 1.407 10 I HN 0.782 nan 8.210 nan 0.000 0.501 11 D N 4.604 124.936 120.400 -0.114 0.000 2.472 11 D HA -0.052 4.587 4.640 -0.000 0.000 0.237 11 D C 1.525 177.807 176.300 -0.030 0.000 1.141 11 D CA 0.099 54.052 54.000 -0.077 0.000 0.875 11 D CB 0.976 41.716 40.800 -0.100 0.000 1.192 11 D HN 0.504 nan 8.370 nan 0.000 0.450 12 R N 2.550 123.049 120.500 -0.001 0.000 2.117 12 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 12 R C 0.509 176.840 176.300 0.052 0.000 1.143 12 R CA 1.883 58.008 56.100 0.041 0.000 0.968 12 R CB -0.108 30.211 30.300 0.032 0.000 0.863 12 R HN 0.549 nan 8.270 nan 0.000 0.444 13 N N -0.504 118.201 118.700 0.009 0.000 2.234 13 N HA 0.090 4.830 4.740 -0.000 0.000 0.227 13 N C 0.842 176.327 175.510 -0.042 0.000 1.151 13 N CA -0.299 52.757 53.050 0.010 0.000 0.865 13 N CB 0.529 39.019 38.487 0.004 0.000 1.066 13 N HN 0.160 nan 8.380 nan 0.000 0.515 14 R N 0.132 120.561 120.500 -0.119 0.000 2.081 14 R HA -0.018 4.321 4.340 -0.000 0.000 0.235 14 R C 0.187 176.235 176.300 -0.421 0.000 1.131 14 R CA 1.659 57.542 56.100 -0.361 0.000 0.960 14 R CB 0.015 29.949 30.300 -0.610 0.000 0.856 14 R HN 0.144 nan 8.270 nan 0.000 0.436 15 F N -0.153 119.854 119.950 0.095 0.000 2.688 15 F HA 0.267 4.794 4.527 -0.000 0.000 0.310 15 F C -0.023 175.814 175.800 0.060 0.000 1.098 15 F CA -0.349 57.706 58.000 0.092 0.000 1.228 15 F CB 0.481 39.578 39.000 0.161 0.000 1.042 15 F HN -0.238 nan 8.300 nan 0.000 0.557 16 T N 0.918 115.589 114.554 0.195 0.000 2.822 16 T HA 0.293 4.643 4.350 -0.000 0.000 0.288 16 T C 1.374 176.130 174.700 0.094 0.000 0.991 16 T CA 1.224 63.403 62.100 0.131 0.000 1.176 16 T CB 0.073 68.996 68.868 0.092 0.000 0.951 16 T HN 0.679 nan 8.240 nan 0.000 0.526 17 G N 2.796 111.632 108.800 0.060 0.000 2.184 17 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.264 17 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.264 17 G C 0.110 175.022 174.900 0.020 0.000 0.975 17 G CA -0.092 45.026 45.100 0.030 0.000 0.642 17 G HN 0.661 nan 8.290 nan 0.000 0.536 18 E N 0.171 120.400 120.200 0.048 0.000 2.314 18 E HA 0.463 4.813 4.350 -0.000 0.000 0.262 18 E C 0.248 176.822 176.600 -0.044 0.000 1.093 18 E CA -0.485 55.959 56.400 0.074 0.000 0.908 18 E CB 1.183 31.051 29.700 0.280 0.000 1.091 18 E HN 0.422 nan 8.360 nan 0.000 0.425 19 K N 1.418 121.803 120.400 -0.024 0.000 2.206 19 K HA 0.423 4.743 4.320 -0.000 0.000 0.264 19 K C -1.114 175.475 176.600 -0.019 0.000 0.967 19 K CA -0.488 55.749 56.287 -0.083 0.000 0.844 19 K CB 0.500 32.964 32.500 -0.060 0.000 1.099 19 K HN 0.255 nan 8.250 nan 0.000 0.441 20 I N 3.271 123.779 120.570 -0.103 0.000 2.466 20 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 20 I C -0.704 175.472 176.117 0.098 0.000 1.026 20 I CA -0.295 61.027 61.300 0.036 0.000 1.078 20 I CB 2.057 40.039 38.000 -0.031 0.000 1.249 20 I HN 0.620 nan 8.210 nan 0.000 0.429 21 E N 4.733 124.996 120.200 0.105 0.000 2.256 21 E HA 0.444 4.794 4.350 -0.000 0.000 0.267 21 E C -0.598 176.035 176.600 0.056 0.000 0.892 21 E CA -0.793 55.657 56.400 0.084 0.000 0.775 21 E CB 1.288 31.018 29.700 0.049 0.000 1.207 21 E HN 0.492 nan 8.360 nan 0.000 0.420 22 N N 0.670 119.395 118.700 0.042 0.000 2.721 22 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 22 N C -1.171 174.297 175.510 -0.071 0.000 1.072 22 N CA 0.935 53.980 53.050 -0.007 0.000 0.710 22 N CB -1.210 37.274 38.487 -0.006 0.000 0.993 22 N HN 0.221 nan 8.380 nan 0.000 0.547 23 S N -0.784 114.851 115.700 -0.108 0.000 2.681 23 S HA 0.678 5.148 4.470 -0.000 0.000 0.299 23 S C 0.400 174.709 174.600 -0.485 0.000 1.113 23 S CA -0.558 57.465 58.200 -0.296 0.000 1.013 23 S CB 2.125 65.141 63.200 -0.307 0.000 1.076 23 S HN 0.155 nan 8.310 nan 0.000 0.534 24 T N 2.233 116.360 114.554 -0.713 0.000 2.807 24 T HA 0.595 4.944 4.350 -0.000 0.000 0.279 24 T C -1.314 172.774 174.700 -1.020 0.000 0.993 24 T CA -0.222 61.403 62.100 -0.792 0.000 0.970 24 T CB 0.162 68.543 68.868 -0.811 0.000 0.950 24 T HN 0.377 nan 8.240 nan 0.000 0.441 25 F N 3.124 122.840 119.950 -0.389 0.000 2.646 25 F HA 0.486 5.013 4.527 -0.000 0.000 0.364 25 F C -0.784 175.048 175.800 0.053 0.000 1.137 25 F CA -1.123 56.819 58.000 -0.097 0.000 1.085 25 F CB 0.776 39.886 39.000 0.184 0.000 1.331 25 F HN 0.422 nan 8.300 nan 0.000 0.472 26 F N 2.217 122.243 119.950 0.126 0.000 2.405 26 F HA 0.283 4.810 4.527 -0.000 0.000 0.355 26 F C 1.064 176.901 175.800 0.063 0.000 1.121 26 F CA -1.570 56.468 58.000 0.064 0.000 1.112 26 F CB 0.832 39.824 39.000 -0.013 0.000 1.126 26 F HN 0.527 nan 8.300 nan 0.000 0.481 27 N N 1.467 120.311 118.700 0.240 0.000 2.705 27 N HA -0.233 4.507 4.740 -0.000 0.000 0.255 27 N C -1.321 174.241 175.510 0.087 0.000 1.008 27 N CA 0.273 53.390 53.050 0.112 0.000 0.742 27 N CB -1.158 37.361 38.487 0.053 0.000 0.906 27 N HN 0.471 nan 8.380 nan 0.000 0.541 28 C N 0.461 119.829 119.300 0.113 0.000 2.376 28 C HA 0.459 4.919 4.460 -0.000 0.000 0.335 28 C C 0.365 175.291 174.990 -0.107 0.000 1.229 28 C CA -0.970 58.047 59.018 -0.001 0.000 1.867 28 C CB 1.322 29.073 27.740 0.018 0.000 2.319 28 C HN 0.515 nan 8.230 nan 0.000 0.515 29 D N 0.969 121.249 120.400 -0.200 0.000 2.443 29 D HA 0.323 4.962 4.640 -0.000 0.000 0.221 29 D C -0.177 175.973 176.300 -0.249 0.000 1.097 29 D CA -0.388 53.508 54.000 -0.174 0.000 0.865 29 D CB 0.118 40.850 40.800 -0.113 0.000 1.034 29 D HN 0.470 nan 8.370 nan 0.000 0.511 30 F N 1.284 121.052 119.950 -0.304 0.000 2.664 30 F HA 0.079 4.606 4.527 -0.000 0.000 0.301 30 F C 1.348 177.082 175.800 -0.110 0.000 1.126 30 F CA -0.523 57.346 58.000 -0.217 0.000 1.373 30 F CB -0.006 38.754 39.000 -0.399 0.000 1.042 30 F HN 0.176 nan 8.300 nan 0.000 0.535 31 S N -0.070 115.646 115.700 0.027 0.000 2.549 31 S HA 0.383 4.853 4.470 -0.000 0.000 0.286 31 S C 1.401 176.039 174.600 0.064 0.000 1.314 31 S CA -0.002 58.221 58.200 0.039 0.000 1.062 31 S CB 1.045 64.243 63.200 -0.003 0.000 0.865 31 S HN 0.722 nan 8.310 nan 0.000 0.498 32 G N 1.368 110.218 108.800 0.083 0.000 2.168 32 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.263 32 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.263 32 G C 0.364 175.326 174.900 0.103 0.000 0.977 32 G CA 0.118 45.265 45.100 0.078 0.000 0.659 32 G HN 1.670 nan 8.290 nan 0.000 0.533 33 A N -0.107 122.808 122.820 0.157 0.000 2.407 33 A HA 0.493 4.813 4.320 -0.000 0.000 0.248 33 A C 0.386 178.085 177.584 0.192 0.000 1.082 33 A CA 0.461 52.614 52.037 0.193 0.000 0.785 33 A CB 0.426 19.618 19.000 0.321 0.000 1.020 33 A HN 0.357 nan 8.150 nan 0.000 0.489 34 D N 2.002 122.499 120.400 0.161 0.000 2.365 34 D HA 0.318 4.958 4.640 -0.000 0.000 0.237 34 D C -0.040 176.371 176.300 0.186 0.000 1.190 34 D CA 0.148 54.235 54.000 0.145 0.000 0.867 34 D CB 0.256 41.116 40.800 0.100 0.000 1.050 34 D HN 0.396 nan 8.370 nan 0.000 0.491 35 L N 2.516 123.859 121.223 0.201 0.000 3.017 35 L HA 0.185 4.524 4.340 -0.000 0.000 0.255 35 L C 0.497 177.439 176.870 0.122 0.000 1.247 35 L CA -0.358 54.606 54.840 0.206 0.000 1.038 35 L CB 0.276 42.512 42.059 0.295 0.000 1.380 35 L HN 0.133 nan 8.230 nan 0.000 0.548 36 S N 0.950 116.710 115.700 0.100 0.000 2.546 36 S HA 0.226 4.696 4.470 -0.000 0.000 0.290 36 S C 1.381 176.006 174.600 0.042 0.000 1.262 36 S CA 0.666 58.908 58.200 0.069 0.000 1.083 36 S CB 0.684 63.920 63.200 0.061 0.000 0.859 36 S HN 0.714 nan 8.310 nan 0.000 0.495 37 G N 3.287 112.102 108.800 0.025 0.000 2.168 37 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 37 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 37 G C 0.215 175.086 174.900 -0.048 0.000 0.977 37 G CA 0.364 45.463 45.100 -0.002 0.000 0.659 37 G HN 0.725 nan 8.290 nan 0.000 0.533 38 T N 0.536 115.047 114.554 -0.072 0.000 2.901 38 T HA 0.444 4.794 4.350 -0.000 0.000 0.301 38 T C 0.149 174.646 174.700 -0.339 0.000 1.012 38 T CA 0.565 62.541 62.100 -0.206 0.000 1.135 38 T CB 1.742 70.480 68.868 -0.216 0.000 0.936 38 T HN 0.453 nan 8.240 nan 0.000 0.539 39 E N 2.241 122.192 120.200 -0.415 0.000 2.191 39 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 39 E C -1.483 174.845 176.600 -0.452 0.000 0.881 39 E CA -0.660 55.537 56.400 -0.337 0.000 0.757 39 E CB 0.689 30.293 29.700 -0.160 0.000 1.147 39 E HN 0.434 nan 8.360 nan 0.000 0.414 40 F N 4.853 124.680 119.950 -0.204 0.000 2.467 40 F HA 0.502 5.029 4.527 -0.000 0.000 0.336 40 F C -0.051 175.783 175.800 0.057 0.000 1.123 40 F CA -0.623 57.356 58.000 -0.035 0.000 0.964 40 F CB 1.260 40.298 39.000 0.064 0.000 1.136 40 F HN 0.322 nan 8.300 nan 0.000 0.447 41 I N 2.312 123.027 120.570 0.241 0.000 2.466 41 I HA 0.426 4.595 4.170 -0.000 0.000 0.289 41 I C 0.546 176.760 176.117 0.162 0.000 1.026 41 I CA -0.814 60.591 61.300 0.176 0.000 1.078 41 I CB 1.857 39.913 38.000 0.093 0.000 1.249 41 I HN 0.804 nan 8.210 nan 0.000 0.429 42 G N 4.087 112.983 108.800 0.160 0.000 2.198 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 42 G C -0.025 174.926 174.900 0.086 0.000 1.025 42 G CA -0.227 44.939 45.100 0.110 0.000 0.769 42 G HN 0.600 nan 8.290 nan 0.000 0.507 43 C N -0.407 118.964 119.300 0.119 0.000 2.365 43 C HA 0.750 5.210 4.460 -0.000 0.000 0.349 43 C C 0.488 175.396 174.990 -0.137 0.000 1.191 43 C CA -0.655 58.330 59.018 -0.055 0.000 2.114 43 C CB 1.694 29.367 27.740 -0.113 0.000 2.367 43 C HN 0.679 nan 8.230 nan 0.000 0.530 44 Q N 0.742 120.386 119.800 -0.260 0.000 2.347 44 Q HA 0.483 4.823 4.340 -0.000 0.000 0.262 44 Q C -0.936 174.964 176.000 -0.167 0.000 0.980 44 Q CA -0.044 55.707 55.803 -0.087 0.000 0.867 44 Q CB 0.334 29.060 28.738 -0.020 0.000 1.242 44 Q HN 0.640 nan 8.270 nan 0.000 0.453 45 F N 2.818 122.940 119.950 0.288 0.000 2.661 45 F HA 0.294 4.821 4.527 -0.000 0.000 0.306 45 F C -0.525 175.494 175.800 0.365 0.000 1.094 45 F CA -0.397 57.791 58.000 0.313 0.000 1.254 45 F CB 0.498 39.631 39.000 0.222 0.000 1.040 45 F HN 0.505 nan 8.300 nan 0.000 0.562 46 Y N 0.898 121.430 120.300 0.387 0.000 2.425 46 Y HA 0.495 5.045 4.550 -0.000 0.000 0.344 46 Y C -1.226 174.815 175.900 0.235 0.000 0.969 46 Y CA -1.844 56.413 58.100 0.262 0.000 1.052 46 Y CB 1.222 39.787 38.460 0.174 0.000 1.215 46 Y HN -0.103 nan 8.280 nan 0.000 0.451 47 D N 5.229 125.205 120.400 -0.707 0.000 2.441 47 D HA 0.212 4.852 4.640 -0.000 0.000 0.231 47 D C 0.751 176.426 176.300 -1.043 0.000 1.073 47 D CA -0.622 52.771 54.000 -1.011 0.000 0.850 47 D CB 0.883 41.026 40.800 -1.094 0.000 1.062 47 D HN 0.808 nan 8.370 nan 0.000 0.524 48 R N 2.813 122.883 120.500 -0.715 0.000 2.189 48 R HA -0.030 4.309 4.340 -0.000 0.000 0.223 48 R C 0.718 176.841 176.300 -0.295 0.000 1.092 48 R CA 0.786 56.652 56.100 -0.390 0.000 0.989 48 R CB 0.003 30.268 30.300 -0.058 0.000 0.876 48 R HN 0.267 nan 8.270 nan 0.000 0.457 49 E N 1.307 121.292 120.200 -0.359 0.000 2.152 49 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 49 E C 1.788 178.252 176.600 -0.226 0.000 0.983 49 E CA 1.627 57.877 56.400 -0.250 0.000 0.818 49 E CB 0.202 29.751 29.700 -0.252 0.000 0.758 49 E HN 0.573 nan 8.360 nan 0.000 0.467 50 S N -0.714 114.808 115.700 -0.297 0.000 2.512 50 S HA 0.042 4.511 4.470 -0.000 0.000 0.216 50 S C 0.747 175.239 174.600 -0.180 0.000 1.006 50 S CA -0.160 57.915 58.200 -0.210 0.000 0.915 50 S CB 0.378 63.456 63.200 -0.204 0.000 0.824 50 S HN 0.118 nan 8.310 nan 0.000 0.497 51 Q N 0.397 120.038 119.800 -0.265 0.000 2.481 51 Q HA -0.163 4.177 4.340 -0.000 0.000 0.272 51 Q C -0.978 174.999 176.000 -0.038 0.000 1.157 51 Q CA 0.850 56.569 55.803 -0.140 0.000 0.935 51 Q CB -1.461 27.292 28.738 0.025 0.000 1.338 51 Q HN 0.659 nan 8.270 nan 0.000 0.494 52 K N -0.334 119.963 120.400 -0.172 0.000 2.203 52 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 52 K C 0.501 177.129 176.600 0.046 0.000 0.944 52 K CA -0.053 56.217 56.287 -0.028 0.000 0.829 52 K CB 1.758 34.226 32.500 -0.053 0.000 1.125 52 K HN 0.138 nan 8.250 nan 0.000 0.430 53 G N 0.587 109.479 108.800 0.154 0.000 2.671 53 G HA2 0.357 4.317 3.960 -0.000 0.000 0.275 53 G HA3 0.357 4.317 3.960 -0.000 0.000 0.275 53 G C -0.673 174.296 174.900 0.114 0.000 1.368 53 G CA -0.515 44.712 45.100 0.212 0.000 1.044 53 G HN 0.617 nan 8.290 nan 0.000 0.543 54 C N -0.309 119.041 119.300 0.084 0.000 2.364 54 C HA 0.506 4.966 4.460 -0.000 0.000 0.356 54 C C 0.312 175.131 174.990 -0.284 0.000 1.201 54 C CA -0.799 58.175 59.018 -0.074 0.000 2.227 54 C CB 1.000 28.675 27.740 -0.108 0.000 2.387 54 C HN 0.679 nan 8.230 nan 0.000 0.546 55 N N 0.962 119.475 118.700 -0.312 0.000 2.439 55 N HA 0.351 5.091 4.740 -0.000 0.000 0.249 55 N C -0.695 174.547 175.510 -0.446 0.000 1.003 55 N CA -0.328 52.550 53.050 -0.287 0.000 0.942 55 N CB 0.177 38.576 38.487 -0.147 0.000 1.115 55 N HN 0.535 nan 8.380 nan 0.000 0.505 56 F N 0.543 120.298 119.950 -0.325 0.000 2.684 56 F HA 0.183 4.709 4.527 -0.000 0.000 0.298 56 F C 1.210 176.919 175.800 -0.151 0.000 1.120 56 F CA -0.601 57.224 58.000 -0.290 0.000 1.332 56 F CB -0.166 38.430 39.000 -0.673 0.000 0.986 56 F HN 0.269 nan 8.300 nan 0.000 0.524 57 S N 0.464 116.168 115.700 0.006 0.000 2.560 57 S HA 0.172 4.641 4.470 -0.000 0.000 0.284 57 S C 1.010 175.643 174.600 0.055 0.000 1.327 57 S CA -0.598 57.617 58.200 0.025 0.000 1.055 57 S CB 0.469 63.665 63.200 -0.007 0.000 0.868 57 S HN 0.576 nan 8.310 nan 0.000 0.506 58 R N -0.765 119.770 120.500 0.059 0.000 3.946 58 R HA -0.211 4.129 4.340 -0.000 0.000 0.329 58 R C 0.520 176.871 176.300 0.086 0.000 1.209 58 R CA 0.783 56.917 56.100 0.057 0.000 0.909 58 R CB -2.575 27.747 30.300 0.038 0.000 1.355 58 R HN 0.947 nan 8.270 nan 0.000 0.539 59 A N 0.841 123.741 122.820 0.132 0.000 2.386 59 A HA 0.444 4.764 4.320 -0.000 0.000 0.248 59 A C 0.430 178.100 177.584 0.144 0.000 1.082 59 A CA -0.273 51.869 52.037 0.174 0.000 0.789 59 A CB 0.433 19.603 19.000 0.283 0.000 1.025 59 A HN 0.212 nan 8.150 nan 0.000 0.490 60 M N 2.332 122.016 119.600 0.140 0.000 2.077 60 M HA 0.436 4.915 4.480 -0.000 0.000 0.348 60 M C -0.854 175.527 176.300 0.134 0.000 1.252 60 M CA -0.012 55.354 55.300 0.109 0.000 1.096 60 M CB -0.237 32.418 32.600 0.091 0.000 1.568 60 M HN 0.493 nan 8.290 nan 0.000 0.456 61 L N 3.922 125.216 121.223 0.117 0.000 3.229 61 L HA 0.339 4.679 4.340 -0.000 0.000 0.286 61 L C 0.263 177.196 176.870 0.105 0.000 1.239 61 L CA -0.338 54.587 54.840 0.141 0.000 1.035 61 L CB 0.045 42.215 42.059 0.184 0.000 1.408 61 L HN 0.652 nan 8.230 nan 0.000 0.593 62 K N 1.440 121.888 120.400 0.080 0.000 2.491 62 K HA -0.117 4.203 4.320 -0.000 0.000 0.279 62 K C -0.042 176.603 176.600 0.076 0.000 1.026 62 K CA 0.566 56.897 56.287 0.073 0.000 1.070 62 K CB 0.262 32.797 32.500 0.058 0.000 0.887 62 K HN 0.130 nan 8.250 nan 0.000 0.481 63 D N 0.575 121.028 120.400 0.089 0.000 2.983 63 D HA -0.214 4.426 4.640 -0.000 0.000 0.225 63 D C -0.386 175.947 176.300 0.055 0.000 1.174 63 D CA 1.384 55.431 54.000 0.079 0.000 0.831 63 D CB -1.178 39.655 40.800 0.056 0.000 1.104 63 D HN 0.677 nan 8.370 nan 0.000 0.421 64 A N -0.122 122.739 122.820 0.069 0.000 2.313 64 A HA 0.650 4.970 4.320 -0.000 0.000 0.261 64 A C 0.482 178.073 177.584 0.011 0.000 1.090 64 A CA -0.048 51.996 52.037 0.012 0.000 0.807 64 A CB 0.744 19.769 19.000 0.042 0.000 1.055 64 A HN 0.246 nan 8.150 nan 0.000 0.492 65 I N 0.005 120.505 120.570 -0.116 0.000 2.533 65 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 65 I C -1.540 174.482 176.117 -0.158 0.000 1.056 65 I CA -0.016 61.261 61.300 -0.039 0.000 1.057 65 I CB 1.994 39.977 38.000 -0.029 0.000 1.240 65 I HN 0.531 nan 8.210 nan 0.000 0.423 66 F N 4.943 124.963 119.950 0.116 0.000 2.477 66 F HA 0.526 5.052 4.527 -0.000 0.000 0.335 66 F C -0.103 175.774 175.800 0.128 0.000 1.130 66 F CA -0.665 57.432 58.000 0.163 0.000 0.948 66 F CB 1.727 40.770 39.000 0.070 0.000 1.154 66 F HN 0.144 nan 8.300 nan 0.000 0.439 67 K N 1.642 122.216 120.400 0.290 0.000 2.426 67 K HA 0.435 4.755 4.320 -0.000 0.000 0.254 67 K C -0.219 176.511 176.600 0.215 0.000 0.936 67 K CA -0.744 55.674 56.287 0.218 0.000 0.801 67 K CB 1.949 34.540 32.500 0.151 0.000 1.139 67 K HN 0.592 nan 8.250 nan 0.000 0.424 68 S N 0.422 116.245 115.700 0.206 0.000 3.682 68 S HA -0.163 4.306 4.470 -0.000 0.000 0.354 68 S C -0.155 174.558 174.600 0.189 0.000 1.034 68 S CA 0.442 58.743 58.200 0.168 0.000 1.084 68 S CB -1.641 61.621 63.200 0.103 0.000 0.903 68 S HN 0.648 nan 8.310 nan 0.000 0.470 69 C N 1.263 120.710 119.300 0.244 0.000 2.470 69 C HA 0.624 5.083 4.460 -0.000 0.000 0.341 69 C C 0.463 175.611 174.990 0.264 0.000 1.190 69 C CA -0.860 58.346 59.018 0.312 0.000 1.904 69 C CB 1.585 29.646 27.740 0.536 0.000 2.354 69 C HN 0.608 nan 8.230 nan 0.000 0.509 70 D N 1.581 122.157 120.400 0.293 0.000 2.443 70 D HA 0.339 4.979 4.640 -0.000 0.000 0.221 70 D C -0.066 176.448 176.300 0.356 0.000 1.097 70 D CA -0.051 54.101 54.000 0.254 0.000 0.865 70 D CB 0.508 41.448 40.800 0.234 0.000 1.034 70 D HN 0.479 nan 8.370 nan 0.000 0.511 71 L N 2.273 123.623 121.223 0.211 0.000 2.791 71 L HA 0.189 4.528 4.340 -0.000 0.000 0.239 71 L C 0.645 177.546 176.870 0.052 0.000 1.203 71 L CA -0.266 54.646 54.840 0.120 0.000 1.002 71 L CB 0.127 42.150 42.059 -0.059 0.000 1.295 71 L HN 0.151 nan 8.230 nan 0.000 0.504 72 S N 1.469 117.173 115.700 0.008 0.000 2.558 72 S HA 0.010 4.480 4.470 -0.000 0.000 0.293 72 S C 1.185 175.739 174.600 -0.076 0.000 1.292 72 S CA 0.094 58.182 58.200 -0.185 0.000 1.063 72 S CB 0.463 63.277 63.200 -0.644 0.000 0.831 72 S HN 0.410 nan 8.310 nan 0.000 0.499 73 M N -1.808 117.746 119.600 -0.077 0.000 2.872 73 M HA -0.223 4.257 4.480 -0.000 0.000 0.183 73 M C 0.454 176.737 176.300 -0.029 0.000 0.631 73 M CA 0.894 56.188 55.300 -0.009 0.000 0.672 73 M CB -2.999 29.664 32.600 0.104 0.000 2.432 73 M HN 0.789 nan 8.290 nan 0.000 0.376 74 A N 1.227 124.001 122.820 -0.077 0.000 2.511 74 A HA 0.333 4.652 4.320 -0.000 0.000 0.242 74 A C 0.516 177.921 177.584 -0.299 0.000 1.069 74 A CA 0.330 52.249 52.037 -0.197 0.000 0.763 74 A CB 0.167 18.960 19.000 -0.345 0.000 1.001 74 A HN 0.318 nan 8.150 nan 0.000 0.498 75 D N 1.824 122.043 120.400 -0.302 0.000 2.428 75 D HA 0.383 5.023 4.640 -0.000 0.000 0.221 75 D C -0.612 175.489 176.300 -0.331 0.000 1.123 75 D CA -0.156 53.690 54.000 -0.256 0.000 0.869 75 D CB -0.071 40.636 40.800 -0.155 0.000 1.032 75 D HN 0.319 nan 8.370 nan 0.000 0.506 76 F N 2.044 121.834 119.950 -0.266 0.000 2.639 76 F HA 0.273 4.799 4.527 -0.000 0.000 0.302 76 F C 1.224 176.951 175.800 -0.121 0.000 1.097 76 F CA -0.482 57.388 58.000 -0.216 0.000 1.294 76 F CB 0.165 38.923 39.000 -0.402 0.000 1.027 76 F HN 0.011 nan 8.300 nan 0.000 0.550 77 R N 0.829 121.340 120.500 0.019 0.000 2.585 77 R HA -0.035 4.304 4.340 -0.000 0.000 0.275 77 R C 0.657 176.979 176.300 0.036 0.000 1.018 77 R CA 0.704 56.820 56.100 0.026 0.000 1.072 77 R CB -0.283 30.016 30.300 -0.001 0.000 0.953 77 R HN 0.412 nan 8.270 nan 0.000 0.419 78 N N -0.775 117.944 118.700 0.030 0.000 2.778 78 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 78 N C -0.458 175.058 175.510 0.011 0.000 1.069 78 N CA 0.914 53.972 53.050 0.013 0.000 0.831 78 N CB -0.767 37.728 38.487 0.014 0.000 1.142 78 N HN 0.728 nan 8.380 nan 0.000 0.573 79 S N -1.117 114.597 115.700 0.024 0.000 2.600 79 S HA 0.383 4.853 4.470 -0.000 0.000 0.265 79 S C 0.402 174.969 174.600 -0.055 0.000 1.325 79 S CA -0.573 57.647 58.200 0.034 0.000 1.002 79 S CB 2.034 65.315 63.200 0.135 0.000 0.921 79 S HN 0.165 nan 8.310 nan 0.000 0.554 80 S N 0.233 115.916 115.700 -0.028 0.000 2.520 80 S HA 0.599 5.069 4.470 -0.000 0.000 0.324 80 S C -0.070 174.488 174.600 -0.069 0.000 1.069 80 S CA -0.414 57.747 58.200 -0.065 0.000 1.121 80 S CB 0.028 63.222 63.200 -0.011 0.000 0.971 80 S HN 1.104 nan 8.310 nan 0.000 0.463 81 A N 4.965 127.672 122.820 -0.189 0.000 2.705 81 A HA 0.398 4.718 4.320 -0.000 0.000 0.294 81 A C -0.067 177.519 177.584 0.003 0.000 1.039 81 A CA -0.480 51.484 52.037 -0.121 0.000 1.005 81 A CB -0.125 18.721 19.000 -0.258 0.000 1.192 81 A HN 0.744 nan 8.150 nan 0.000 0.513 82 L N 0.751 121.986 121.223 0.020 0.000 2.540 82 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 82 L C 1.257 178.202 176.870 0.125 0.000 1.212 82 L CA 2.058 56.950 54.840 0.085 0.000 0.893 82 L CB 0.178 42.272 42.059 0.059 0.000 1.138 82 L HN 0.996 nan 8.230 nan 0.000 0.491 83 G N 4.254 113.148 108.800 0.157 0.000 2.155 83 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.257 83 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.257 83 G C 0.526 175.584 174.900 0.264 0.000 0.983 83 G CA 0.379 45.611 45.100 0.219 0.000 0.676 83 G HN 0.844 nan 8.290 nan 0.000 0.528 84 I N 0.592 121.299 120.570 0.229 0.000 2.872 84 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 84 I C 0.365 176.640 176.117 0.264 0.000 1.216 84 I CA 0.439 61.874 61.300 0.224 0.000 1.424 84 I CB 0.358 38.485 38.000 0.212 0.000 1.351 84 I HN 0.258 nan 8.210 nan 0.000 0.592 85 E N 7.715 128.045 120.200 0.217 0.000 2.165 85 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 85 E C -1.098 175.600 176.600 0.163 0.000 0.889 85 E CA -0.544 55.963 56.400 0.179 0.000 0.756 85 E CB 1.983 31.734 29.700 0.085 0.000 1.131 85 E HN 0.466 nan 8.360 nan 0.000 0.411 86 I N 4.086 124.699 120.570 0.072 0.000 2.411 86 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 86 I C -0.494 175.598 176.117 -0.042 0.000 1.012 86 I CA -0.697 60.631 61.300 0.046 0.000 1.119 86 I CB 0.836 38.793 38.000 -0.071 0.000 1.261 86 I HN 0.202 nan 8.210 nan 0.000 0.448 87 R N 5.333 125.845 120.500 0.020 0.000 2.561 87 R HA 0.405 4.745 4.340 -0.000 0.000 0.297 87 R C -0.211 176.129 176.300 0.066 0.000 0.969 87 R CA -0.953 55.122 56.100 -0.042 0.000 0.879 87 R CB 1.330 31.676 30.300 0.077 0.000 1.178 87 R HN 0.626 nan 8.270 nan 0.000 0.445 88 H N -0.458 118.590 119.070 -0.036 0.000 2.655 88 H HA -0.183 4.372 4.556 -0.000 0.000 0.313 88 H C -0.305 175.032 175.328 0.016 0.000 1.141 88 H CA 0.612 56.656 56.048 -0.006 0.000 1.138 88 H CB -1.359 28.416 29.762 0.023 0.000 1.446 88 H HN 0.467 nan 8.280 nan 0.000 0.415 89 C N 0.564 119.897 119.300 0.056 0.000 2.399 89 C HA 0.480 4.940 4.460 -0.000 0.000 0.348 89 C C 1.243 176.246 174.990 0.020 0.000 1.183 89 C CA -0.863 58.196 59.018 0.069 0.000 2.023 89 C CB 1.786 29.562 27.740 0.059 0.000 2.361 89 C HN 0.397 nan 8.230 nan 0.000 0.521 90 R N 1.212 121.738 120.500 0.042 0.000 2.254 90 R HA 0.508 4.848 4.340 -0.000 0.000 0.318 90 R C -0.039 176.262 176.300 0.001 0.000 1.031 90 R CA 0.021 56.126 56.100 0.008 0.000 0.905 90 R CB 0.805 31.117 30.300 0.019 0.000 1.050 90 R HN 0.858 nan 8.270 nan 0.000 0.456 91 A N 3.236 126.043 122.820 -0.023 0.000 2.585 91 A HA 0.037 4.357 4.320 -0.000 0.000 0.281 91 A C 0.125 177.708 177.584 -0.001 0.000 0.945 91 A CA -0.437 51.600 52.037 -0.000 0.000 1.031 91 A CB 0.322 19.348 19.000 0.044 0.000 1.221 91 A HN 0.746 nan 8.150 nan 0.000 0.496 92 Q N 0.276 120.058 119.800 -0.030 0.000 2.274 92 Q HA 0.369 4.708 4.340 -0.000 0.000 0.280 92 Q C 1.253 177.256 176.000 0.004 0.000 1.047 92 Q CA 1.488 57.296 55.803 0.008 0.000 0.907 92 Q CB 0.155 28.896 28.738 0.005 0.000 1.171 92 Q HN 1.341 nan 8.270 nan 0.000 0.381 93 G N 2.309 111.158 108.800 0.082 0.000 2.189 93 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 93 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 93 G C 0.248 175.135 174.900 -0.021 0.000 0.975 93 G CA 0.117 45.249 45.100 0.054 0.000 0.644 93 G HN 1.050 nan 8.290 nan 0.000 0.537 94 A N -0.220 122.566 122.820 -0.057 0.000 2.483 94 A HA 0.479 4.799 4.320 -0.000 0.000 0.238 94 A C 0.251 177.626 177.584 -0.349 0.000 1.070 94 A CA 0.742 52.652 52.037 -0.211 0.000 0.770 94 A CB 0.411 19.268 19.000 -0.238 0.000 1.008 94 A HN 0.355 nan 8.150 nan 0.000 0.497 95 D N 1.214 121.339 120.400 -0.458 0.000 2.440 95 D HA 0.477 5.116 4.640 -0.000 0.000 0.239 95 D C -0.742 175.285 176.300 -0.456 0.000 1.084 95 D CA -0.234 53.568 54.000 -0.329 0.000 0.843 95 D CB 0.418 41.120 40.800 -0.163 0.000 1.097 95 D HN 0.307 nan 8.370 nan 0.000 0.531 96 F N 1.629 121.488 119.950 -0.151 0.000 2.639 96 F HA 0.287 4.814 4.527 -0.000 0.000 0.302 96 F C 1.294 177.098 175.800 0.007 0.000 1.097 96 F CA -0.487 57.467 58.000 -0.077 0.000 1.294 96 F CB 0.199 39.066 39.000 -0.221 0.000 1.027 96 F HN -0.016 nan 8.300 nan 0.000 0.550 97 R N 0.501 121.067 120.500 0.109 0.000 2.502 97 R HA 0.250 4.590 4.340 -0.000 0.000 0.292 97 R C 1.410 177.761 176.300 0.084 0.000 0.998 97 R CA 1.042 57.203 56.100 0.101 0.000 1.056 97 R CB -0.159 30.176 30.300 0.059 0.000 0.939 97 R HN 0.487 nan 8.270 nan 0.000 0.411 98 G N 1.483 110.334 108.800 0.085 0.000 2.205 98 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 98 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 98 G C 0.274 175.186 174.900 0.021 0.000 0.980 98 G CA 0.085 45.213 45.100 0.048 0.000 0.632 98 G HN 0.870 nan 8.290 nan 0.000 0.533 99 A N 0.236 123.078 122.820 0.036 0.000 2.477 99 A HA 0.648 4.967 4.320 -0.000 0.000 0.246 99 A C 0.695 178.091 177.584 -0.313 0.000 1.078 99 A CA 1.022 52.980 52.037 -0.132 0.000 0.770 99 A CB 0.435 19.376 19.000 -0.100 0.000 1.011 99 A HN 1.031 nan 8.150 nan 0.000 0.494 100 S N 1.454 116.917 115.700 -0.394 0.000 2.442 100 S HA 0.692 5.162 4.470 -0.000 0.000 0.297 100 S C -0.682 173.621 174.600 -0.494 0.000 1.131 100 S CA -0.141 57.883 58.200 -0.294 0.000 1.092 100 S CB 0.311 63.436 63.200 -0.124 0.000 0.998 100 S HN 0.482 nan 8.310 nan 0.000 0.478 113 S N 1.273 116.966 115.700 -0.012 0.000 2.603 113 S HA 0.910 5.379 4.470 -0.000 0.000 0.274 113 S C -1.028 173.488 174.600 -0.139 0.000 1.168 113 S CA 0.524 58.661 58.200 -0.106 0.000 0.963 113 S CB 1.284 64.475 63.200 -0.016 0.000 1.078 113 S HN 2.178 nan 8.310 nan 0.000 0.477 114 A N 3.285 125.834 122.820 -0.452 0.000 2.590 114 A HA 0.662 4.982 4.320 -0.000 0.000 0.294 114 A C -2.466 174.683 177.584 -0.726 0.000 1.046 114 A CA -0.655 51.150 52.037 -0.387 0.000 0.684 114 A CB 0.883 19.711 19.000 -0.286 0.000 1.279 114 A HN 0.832 nan 8.150 nan 0.000 0.415 115 Y N 0.892 121.133 120.300 -0.098 0.000 2.402 115 Y HA 0.604 5.153 4.550 -0.000 0.000 0.325 115 Y C -0.315 175.439 175.900 -0.243 0.000 1.009 115 Y CA -0.443 57.556 58.100 -0.168 0.000 1.278 115 Y CB 1.548 39.943 38.460 -0.108 0.000 1.105 115 Y HN 0.492 nan 8.280 nan 0.000 0.476 116 I N 4.289 124.705 120.570 -0.255 0.000 2.420 116 I HA 0.474 4.644 4.170 -0.000 0.000 0.282 116 I C -0.495 175.351 176.117 -0.452 0.000 1.019 116 I CA -0.446 60.668 61.300 -0.310 0.000 1.130 116 I CB 1.480 39.274 38.000 -0.343 0.000 1.262 116 I HN 0.605 nan 8.210 nan 0.000 0.454 117 T N 0.422 114.666 114.554 -0.517 0.000 2.900 117 T HA 0.418 4.768 4.350 -0.000 0.000 0.303 117 T C 0.018 174.373 174.700 -0.575 0.000 1.142 117 T CA -0.888 60.759 62.100 -0.754 0.000 1.007 117 T CB 1.579 69.571 68.868 -1.461 0.000 1.156 117 T HN 0.600 nan 8.240 nan 0.000 0.490 118 N N -0.308 118.116 118.700 -0.460 0.000 2.721 118 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 118 N C -0.770 174.559 175.510 -0.301 0.000 1.072 118 N CA 1.266 54.095 53.050 -0.369 0.000 0.710 118 N CB -0.964 37.106 38.487 -0.694 0.000 0.993 118 N HN 0.796 nan 8.380 nan 0.000 0.547 119 T N -0.067 114.301 114.554 -0.311 0.000 2.876 119 T HA 0.280 4.630 4.350 -0.000 0.000 0.289 119 T C -0.229 174.297 174.700 -0.290 0.000 1.014 119 T CA -0.660 61.285 62.100 -0.257 0.000 0.986 119 T CB 1.333 70.044 68.868 -0.262 0.000 1.021 119 T HN 0.149 nan 8.240 nan 0.000 0.458 120 N N 3.068 121.652 118.700 -0.194 0.000 2.402 120 N HA 0.173 4.912 4.740 -0.000 0.000 0.252 120 N C 0.018 175.414 175.510 -0.190 0.000 1.118 120 N CA -0.262 52.672 53.050 -0.194 0.000 0.945 120 N CB 0.045 38.471 38.487 -0.102 0.000 1.147 120 N HN 0.533 nan 8.380 nan 0.000 0.495 121 L N 1.568 122.609 121.223 -0.303 0.000 2.872 121 L HA 0.246 4.586 4.340 -0.000 0.000 0.245 121 L C 0.424 177.246 176.870 -0.080 0.000 1.211 121 L CA -0.260 54.468 54.840 -0.187 0.000 1.013 121 L CB -0.078 41.747 42.059 -0.389 0.000 1.326 121 L HN 0.297 nan 8.230 nan 0.000 0.525 122 S N 0.038 115.670 115.700 -0.114 0.000 2.544 122 S HA 0.018 4.487 4.470 -0.000 0.000 0.290 122 S C 0.315 174.897 174.600 -0.029 0.000 1.276 122 S CA 0.016 58.106 58.200 -0.184 0.000 1.075 122 S CB -0.121 62.995 63.200 -0.140 0.000 0.849 122 S HN 0.442 nan 8.310 nan 0.000 0.494 123 Y N -2.028 118.340 120.300 0.114 0.000 4.753 123 Y HA -0.329 4.221 4.550 -0.000 0.000 0.232 123 Y C 0.902 176.867 175.900 0.107 0.000 1.029 123 Y CA 0.304 58.467 58.100 0.104 0.000 1.996 123 Y CB -2.572 35.920 38.460 0.054 0.000 1.602 123 Y HN 0.792 nan 8.280 nan 0.000 0.621 124 A N 0.756 123.709 122.820 0.221 0.000 2.425 124 A HA 0.399 4.719 4.320 -0.000 0.000 0.242 124 A C 0.573 178.276 177.584 0.200 0.000 1.077 124 A CA 0.061 52.210 52.037 0.187 0.000 0.781 124 A CB 0.231 19.384 19.000 0.255 0.000 1.020 124 A HN 0.344 nan 8.150 nan 0.000 0.494 125 N N 1.008 119.739 118.700 0.052 0.000 2.501 125 N HA 0.382 5.122 4.740 -0.000 0.000 0.245 125 N C -1.242 174.285 175.510 0.028 0.000 0.974 125 N CA -0.223 52.881 53.050 0.090 0.000 0.941 125 N CB 0.202 38.722 38.487 0.056 0.000 1.122 125 N HN 0.458 nan 8.380 nan 0.000 0.507 126 F N 0.543 120.679 119.950 0.309 0.000 2.684 126 F HA 0.273 4.800 4.527 -0.000 0.000 0.298 126 F C 1.003 176.897 175.800 0.157 0.000 1.120 126 F CA -0.377 57.795 58.000 0.287 0.000 1.332 126 F CB 0.211 39.436 39.000 0.374 0.000 0.986 126 F HN 0.189 nan 8.300 nan 0.000 0.524 127 S N 1.505 117.348 115.700 0.237 0.000 2.544 127 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 127 S C 0.983 175.641 174.600 0.097 0.000 1.276 127 S CA 0.000 58.282 58.200 0.136 0.000 1.075 127 S CB 0.133 63.390 63.200 0.096 0.000 0.849 127 S HN 0.496 nan 8.310 nan 0.000 0.494 128 K N -0.916 119.508 120.400 0.039 0.000 3.529 128 K HA -0.173 4.147 4.320 -0.000 0.000 0.313 128 K C -0.166 176.433 176.600 -0.001 0.000 1.316 128 K CA 0.529 56.818 56.287 0.003 0.000 0.988 128 K CB -1.961 30.550 32.500 0.017 0.000 1.252 128 K HN 0.430 nan 8.250 nan 0.000 0.438 129 V N 1.838 121.772 119.914 0.034 0.000 2.740 129 V HA 0.050 4.169 4.120 -0.000 0.000 0.303 129 V C 0.791 176.829 176.094 -0.093 0.000 1.054 129 V CA -0.140 62.206 62.300 0.077 0.000 1.106 129 V CB 1.563 33.555 31.823 0.281 0.000 0.957 129 V HN 0.037 nan 8.190 nan 0.000 0.486 130 V N 6.899 126.809 119.914 -0.006 0.000 2.333 130 V HA 0.375 4.495 4.120 -0.000 0.000 0.274 130 V C 0.000 176.052 176.094 -0.070 0.000 1.028 130 V CA -0.178 62.072 62.300 -0.083 0.000 0.851 130 V CB 0.902 32.712 31.823 -0.021 0.000 1.000 130 V HN 0.636 nan 8.190 nan 0.000 0.456 131 L N 5.288 126.365 121.223 -0.243 0.000 2.529 131 L HA 0.453 4.793 4.340 -0.000 0.000 0.246 131 L C 0.120 176.903 176.870 -0.145 0.000 1.394 131 L CA -0.025 54.677 54.840 -0.231 0.000 0.906 131 L CB 0.993 42.866 42.059 -0.311 0.000 1.170 131 L HN 0.608 nan 8.230 nan 0.000 0.501 132 E N 2.100 122.242 120.200 -0.097 0.000 2.249 132 E HA 0.286 4.636 4.350 -0.000 0.000 0.280 132 E C -0.189 176.388 176.600 -0.039 0.000 1.016 132 E CA -0.639 55.728 56.400 -0.056 0.000 0.830 132 E CB 0.933 30.603 29.700 -0.051 0.000 1.081 132 E HN 0.171 nan 8.360 nan 0.000 0.395 133 K N 0.255 120.649 120.400 -0.009 0.000 3.035 133 K HA -0.212 4.107 4.320 -0.000 0.000 0.262 133 K C -0.704 175.876 176.600 -0.032 0.000 1.024 133 K CA 0.153 56.438 56.287 -0.003 0.000 0.748 133 K CB -2.053 30.440 32.500 -0.011 0.000 1.247 133 K HN 0.475 nan 8.250 nan 0.000 0.482 134 C N 0.340 119.609 119.300 -0.051 0.000 2.423 134 C HA 0.316 4.775 4.460 -0.000 0.000 0.378 134 C C 0.808 175.761 174.990 -0.061 0.000 1.244 134 C CA -0.766 58.171 59.018 -0.136 0.000 1.978 134 C CB 1.167 28.777 27.740 -0.217 0.000 2.252 134 C HN 0.306 nan 8.230 nan 0.000 0.526 135 E N 0.999 121.121 120.200 -0.130 0.000 2.081 135 E HA 0.369 4.719 4.350 -0.000 0.000 0.281 135 E C -0.778 175.711 176.600 -0.185 0.000 0.986 135 E CA 0.133 56.544 56.400 0.018 0.000 0.796 135 E CB 0.520 30.335 29.700 0.192 0.000 1.085 135 E HN 0.477 nan 8.360 nan 0.000 0.398 136 L N 4.230 125.413 121.223 -0.067 0.000 3.313 136 L HA 0.284 4.624 4.340 -0.000 0.000 0.320 136 L C -0.340 176.574 176.870 0.075 0.000 1.304 136 L CA -0.730 54.069 54.840 -0.068 0.000 0.920 136 L CB 0.080 42.204 42.059 0.109 0.000 1.357 136 L HN 0.467 nan 8.230 nan 0.000 0.602 137 W N -0.162 121.176 121.300 0.065 0.000 2.359 137 W HA 0.441 5.101 4.660 -0.000 0.000 0.344 137 W C 0.184 176.697 176.519 -0.010 0.000 1.170 137 W CA -0.557 56.826 57.345 0.062 0.000 1.296 137 W CB 0.456 29.945 29.460 0.049 0.000 1.197 137 W HN 0.257 nan 8.180 nan 0.000 0.618 138 E N 0.230 120.633 120.200 0.338 0.000 2.476 138 E HA -0.234 4.115 4.350 -0.000 0.000 0.251 138 E C -0.387 176.169 176.600 -0.072 0.000 1.130 138 E CA 0.480 56.974 56.400 0.156 0.000 0.736 138 E CB -1.552 28.314 29.700 0.276 0.000 1.298 138 E HN 0.370 nan 8.360 nan 0.000 0.400 139 N N 0.654 119.251 118.700 -0.172 0.000 2.472 139 N HA 0.378 5.118 4.740 -0.000 0.000 0.289 139 N C -0.104 175.057 175.510 -0.582 0.000 1.156 139 N CA -0.492 52.257 53.050 -0.502 0.000 0.940 139 N CB 0.976 38.890 38.487 -0.955 0.000 1.200 139 N HN 0.068 nan 8.380 nan 0.000 0.511 140 R N 0.339 120.480 120.500 -0.598 0.000 2.294 140 R HA 0.260 4.600 4.340 -0.000 0.000 0.319 140 R C -0.138 175.817 176.300 -0.574 0.000 0.984 140 R CA -0.278 55.551 56.100 -0.452 0.000 0.861 140 R CB 1.048 31.192 30.300 -0.260 0.000 1.104 140 R HN 0.636 nan 8.270 nan 0.000 0.451 141 W N 2.667 123.690 121.300 -0.462 0.000 2.846 141 W HA 0.325 4.985 4.660 -0.000 0.000 0.391 141 W C -0.038 176.359 176.519 -0.203 0.000 1.011 141 W CA -0.451 56.677 57.345 -0.361 0.000 1.832 141 W CB 0.316 29.371 29.460 -0.676 0.000 1.151 141 W HN 0.352 nan 8.180 nan 0.000 0.582 142 I N 2.155 122.671 120.570 -0.090 0.000 2.943 142 I HA -0.041 4.128 4.170 -0.000 0.000 0.296 142 I C 1.646 177.525 176.117 -0.397 0.000 1.220 142 I CA 1.660 62.865 61.300 -0.158 0.000 1.409 142 I CB -0.326 37.557 38.000 -0.195 0.000 1.374 142 I HN 0.476 nan 8.210 nan 0.000 0.545 143 G N 4.465 113.161 108.800 -0.172 0.000 2.175 143 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 143 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 143 G C 0.494 175.385 174.900 -0.016 0.000 0.979 143 G CA 0.119 45.110 45.100 -0.183 0.000 0.663 143 G HN 1.031 nan 8.290 nan 0.000 0.533 144 A N -0.302 122.599 122.820 0.135 0.000 2.498 144 A HA 0.547 4.866 4.320 -0.000 0.000 0.239 144 A C 0.625 178.366 177.584 0.263 0.000 1.068 144 A CA 0.457 52.684 52.037 0.316 0.000 0.766 144 A CB 0.254 19.614 19.000 0.600 0.000 1.003 144 A HN 0.584 nan 8.150 nan 0.000 0.497 145 Q N 0.748 120.718 119.800 0.283 0.000 2.278 145 Q HA 0.425 4.765 4.340 -0.000 0.000 0.257 145 Q C 0.311 176.462 176.000 0.252 0.000 0.928 145 Q CA -0.330 55.587 55.803 0.190 0.000 0.932 145 Q CB 1.571 30.407 28.738 0.163 0.000 1.221 145 Q HN 0.820 nan 8.270 nan 0.000 0.434 146 V N 0.276 120.266 119.914 0.126 0.000 3.276 146 V HA 0.223 4.343 4.120 -0.000 0.000 0.319 146 V C 0.019 176.148 176.094 0.057 0.000 1.476 146 V CA -0.528 61.875 62.300 0.172 0.000 1.097 146 V CB 0.241 32.181 31.823 0.194 0.000 0.988 146 V HN 0.550 nan 8.190 nan 0.000 0.473 147 L N 3.643 124.887 121.223 0.034 0.000 2.584 147 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 147 L C 1.384 178.251 176.870 -0.005 0.000 1.195 147 L CA 2.029 56.872 54.840 0.006 0.000 0.920 147 L CB -0.014 42.053 42.059 0.013 0.000 1.173 147 L HN 0.821 nan 8.230 nan 0.000 0.489 148 G N 2.928 111.706 108.800 -0.036 0.000 2.184 148 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.264 148 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.264 148 G C 0.510 175.348 174.900 -0.104 0.000 0.975 148 G CA 0.393 45.460 45.100 -0.054 0.000 0.642 148 G HN 1.276 nan 8.290 nan 0.000 0.536 149 A N -0.668 122.062 122.820 -0.150 0.000 2.346 149 A HA 0.763 5.083 4.320 -0.000 0.000 0.252 149 A C 0.634 177.947 177.584 -0.452 0.000 1.089 149 A CA 1.174 53.018 52.037 -0.322 0.000 0.797 149 A CB 0.819 19.548 19.000 -0.453 0.000 1.047 149 A HN 1.458 nan 8.150 nan 0.000 0.494 150 T N -0.181 114.024 114.554 -0.581 0.000 2.879 150 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 150 T C -0.842 173.415 174.700 -0.738 0.000 0.993 150 T CA -0.338 61.441 62.100 -0.534 0.000 0.975 150 T CB 0.084 68.787 68.868 -0.276 0.000 0.981 150 T HN 0.370 nan 8.240 nan 0.000 0.439 151 F N 2.540 122.291 119.950 -0.330 0.000 2.668 151 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 151 F C 1.561 177.287 175.800 -0.124 0.000 1.106 151 F CA -0.609 57.249 58.000 -0.236 0.000 1.289 151 F CB 0.402 39.241 39.000 -0.267 0.000 1.006 151 F HN 0.482 nan 8.300 nan 0.000 0.535 152 S N 0.427 116.125 115.700 -0.003 0.000 2.563 152 S HA 0.332 4.801 4.470 -0.000 0.000 0.294 152 S C 1.392 176.045 174.600 0.087 0.000 1.279 152 S CA 1.090 59.331 58.200 0.068 0.000 1.069 152 S CB 0.170 63.401 63.200 0.051 0.000 0.828 152 S HN 0.905 nan 8.310 nan 0.000 0.497 153 G N 3.587 112.475 108.800 0.146 0.000 2.205 153 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.261 153 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.261 153 G C 0.318 175.277 174.900 0.097 0.000 0.980 153 G CA 0.363 45.533 45.100 0.117 0.000 0.632 153 G HN 0.894 nan 8.290 nan 0.000 0.533 154 S N 0.397 116.163 115.700 0.110 0.000 2.603 154 S HA 0.441 4.911 4.470 -0.000 0.000 0.268 154 S C -0.048 174.634 174.600 0.136 0.000 1.317 154 S CA -0.066 58.199 58.200 0.108 0.000 1.012 154 S CB 1.434 64.706 63.200 0.119 0.000 0.926 154 S HN 0.382 nan 8.310 nan 0.000 0.539 155 D N 1.157 121.658 120.400 0.169 0.000 2.380 155 D HA 0.238 4.878 4.640 -0.000 0.000 0.230 155 D C -0.257 176.210 176.300 0.278 0.000 1.154 155 D CA -0.336 53.797 54.000 0.222 0.000 0.859 155 D CB 0.504 41.481 40.800 0.294 0.000 1.045 155 D HN 0.166 nan 8.370 nan 0.000 0.495 156 L N 2.784 124.142 121.223 0.226 0.000 2.769 156 L HA 0.136 4.476 4.340 -0.000 0.000 0.240 156 L C 0.892 177.965 176.870 0.338 0.000 1.163 156 L CA -0.074 54.934 54.840 0.280 0.000 0.962 156 L CB -0.459 41.696 42.059 0.161 0.000 1.258 156 L HN 0.321 nan 8.230 nan 0.000 0.513 157 S N -0.727 115.136 115.700 0.271 0.000 2.573 157 S HA 0.396 4.865 4.470 -0.000 0.000 0.277 157 S C 1.430 176.166 174.600 0.227 0.000 1.346 157 S CA 0.100 58.422 58.200 0.202 0.000 1.034 157 S CB 0.706 63.962 63.200 0.093 0.000 0.879 157 S HN 0.583 nan 8.310 nan 0.000 0.528 158 G N 1.056 109.954 108.800 0.163 0.000 2.148 158 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.254 158 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.254 158 G C 0.490 175.454 174.900 0.107 0.000 0.981 158 G CA 0.081 45.258 45.100 0.128 0.000 0.670 158 G HN 1.406 nan 8.290 nan 0.000 0.528 159 G N -0.948 107.934 108.800 0.137 0.000 2.537 159 G HA2 0.530 4.490 3.960 -0.000 0.000 0.273 159 G HA3 0.530 4.490 3.960 -0.000 0.000 0.273 159 G C -0.394 174.355 174.900 -0.252 0.000 1.189 159 G CA -0.270 44.768 45.100 -0.104 0.000 0.881 159 G HN 0.209 nan 8.290 nan 0.000 0.535 160 E N 0.443 120.368 120.200 -0.458 0.000 2.145 160 E HA 0.301 4.651 4.350 -0.000 0.000 0.262 160 E C -1.037 175.275 176.600 -0.480 0.000 0.883 160 E CA -0.445 55.776 56.400 -0.299 0.000 0.748 160 E CB 1.146 30.745 29.700 -0.169 0.000 1.140 160 E HN 0.324 nan 8.360 nan 0.000 0.417 161 F N 1.288 121.193 119.950 -0.074 0.000 2.881 161 F HA 0.101 4.628 4.527 -0.000 0.000 0.343 161 F C 0.887 176.679 175.800 -0.013 0.000 1.233 161 F CA -0.526 57.314 58.000 -0.267 0.000 1.262 161 F CB 0.511 39.257 39.000 -0.424 0.000 0.980 161 F HN 0.097 nan 8.300 nan 0.000 0.506 162 S N -1.508 114.277 115.700 0.141 0.000 2.603 162 S HA 0.311 4.781 4.470 -0.000 0.000 0.268 162 S C 0.750 175.446 174.600 0.160 0.000 1.317 162 S CA -0.344 57.953 58.200 0.161 0.000 1.012 162 S CB 0.911 64.175 63.200 0.108 0.000 0.926 162 S HN 0.362 nan 8.310 nan 0.000 0.539 163 T N 0.704 115.355 114.554 0.163 0.000 3.803 163 T HA -0.204 4.146 4.350 -0.000 0.000 0.376 163 T C -0.818 173.992 174.700 0.183 0.000 0.761 163 T CA 1.186 63.371 62.100 0.142 0.000 1.962 163 T CB -2.201 66.728 68.868 0.103 0.000 1.780 163 T HN 0.750 nan 8.240 nan 0.000 0.771 164 F N 1.133 121.066 119.950 -0.029 0.000 2.561 164 F HA 0.483 5.010 4.527 -0.000 0.000 0.313 164 F C -0.714 174.958 175.800 -0.213 0.000 1.126 164 F CA -1.430 56.475 58.000 -0.159 0.000 0.918 164 F CB 1.710 40.546 39.000 -0.273 0.000 1.199 164 F HN -0.013 nan 8.300 nan 0.000 0.444 165 D N 5.186 125.229 120.400 -0.594 0.000 2.453 165 D HA 0.062 4.701 4.640 -0.000 0.000 0.223 165 D C 0.375 176.452 176.300 -0.372 0.000 1.183 165 D CA -0.043 53.761 54.000 -0.327 0.000 0.933 165 D CB 0.249 40.928 40.800 -0.200 0.000 1.038 165 D HN 0.644 nan 8.370 nan 0.000 0.513 166 W N 1.939 123.163 121.300 -0.126 0.000 2.525 166 W HA -0.010 4.650 4.660 -0.000 0.000 0.259 166 W C 1.810 178.382 176.519 0.088 0.000 1.253 166 W CA 0.103 57.385 57.345 -0.104 0.000 1.262 166 W CB 0.214 29.559 29.460 -0.190 0.000 1.122 166 W HN 0.463 nan 8.180 nan 0.000 0.607 167 E N -0.400 119.937 120.200 0.230 0.000 2.478 167 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 167 E C 2.071 178.746 176.600 0.125 0.000 1.045 167 E CA 0.536 57.037 56.400 0.169 0.000 0.868 167 E CB 0.013 29.773 29.700 0.100 0.000 0.885 167 E HN 0.212 nan 8.360 nan 0.000 0.505 168 A N 0.837 123.716 122.820 0.098 0.000 2.132 168 A HA 0.425 4.744 4.320 -0.000 0.000 0.213 168 A C 0.979 178.566 177.584 0.005 0.000 1.154 168 A CA 0.582 52.635 52.037 0.026 0.000 0.753 168 A CB 0.346 19.326 19.000 -0.034 0.000 0.826 168 A HN 0.190 nan 8.150 nan 0.000 0.469 169 A N -0.593 122.241 122.820 0.024 0.000 2.530 169 A HA 0.600 4.919 4.320 -0.000 0.000 0.288 169 A C -0.925 176.459 177.584 -0.332 0.000 1.172 169 A CA -0.692 51.217 52.037 -0.213 0.000 0.733 169 A CB 0.559 19.358 19.000 -0.334 0.000 1.320 169 A HN 0.070 nan 8.150 nan 0.000 0.419 170 N N 0.296 118.748 118.700 -0.413 0.000 2.406 170 N HA 0.382 5.122 4.740 -0.000 0.000 0.251 170 N C -1.076 174.199 175.510 -0.393 0.000 1.069 170 N CA -0.186 52.700 53.050 -0.274 0.000 0.947 170 N CB -0.083 38.306 38.487 -0.162 0.000 1.111 170 N HN 0.435 nan 8.380 nan 0.000 0.497 171 F N 0.167 120.189 119.950 0.121 0.000 2.661 171 F HA 0.122 4.648 4.527 -0.000 0.000 0.306 171 F C 1.312 177.138 175.800 0.043 0.000 1.094 171 F CA -0.485 57.587 58.000 0.120 0.000 1.254 171 F CB -0.282 38.818 39.000 0.165 0.000 1.040 171 F HN 0.266 nan 8.300 nan 0.000 0.562 172 T N -1.814 112.814 114.554 0.124 0.000 2.946 172 T HA -0.054 4.295 4.350 -0.000 0.000 0.311 172 T C 0.606 175.335 174.700 0.049 0.000 1.063 172 T CA 0.226 62.318 62.100 -0.014 0.000 1.139 172 T CB 0.239 69.081 68.868 -0.042 0.000 0.994 172 T HN 0.541 nan 8.240 nan 0.000 0.547 173 H N -1.992 117.105 119.070 0.045 0.000 3.211 173 H HA -0.176 4.380 4.556 -0.000 0.000 0.240 173 H C 0.363 175.720 175.328 0.048 0.000 1.148 173 H CA 0.559 56.628 56.048 0.034 0.000 1.160 173 H CB -2.355 27.422 29.762 0.025 0.000 1.232 173 H HN 0.758 nan 8.280 nan 0.000 0.321 174 C N 1.839 121.218 119.300 0.131 0.000 2.539 174 C HA 0.174 4.633 4.460 -0.000 0.000 0.392 174 C C 1.338 176.370 174.990 0.070 0.000 1.269 174 C CA -0.638 58.455 59.018 0.124 0.000 2.250 174 C CB 1.121 28.962 27.740 0.168 0.000 2.584 174 C HN 0.335 nan 8.230 nan 0.000 0.589 175 D N 1.866 122.313 120.400 0.077 0.000 2.339 175 D HA 0.234 4.873 4.640 -0.000 0.000 0.241 175 D C 0.230 176.560 176.300 0.050 0.000 1.183 175 D CA 0.094 54.125 54.000 0.052 0.000 0.859 175 D CB 0.562 41.399 40.800 0.062 0.000 1.067 175 D HN 0.522 nan 8.370 nan 0.000 0.484 176 L N 3.052 124.275 121.223 -0.001 0.000 2.808 176 L HA 0.087 4.427 4.340 -0.000 0.000 0.246 176 L C 1.076 177.956 176.870 0.017 0.000 1.153 176 L CA -0.240 54.588 54.840 -0.019 0.000 0.956 176 L CB 0.163 42.118 42.059 -0.174 0.000 1.270 176 L HN 0.373 nan 8.230 nan 0.000 0.528 177 T N -2.490 112.077 114.554 0.021 0.000 2.906 177 T HA -0.016 4.334 4.350 -0.000 0.000 0.320 177 T C 0.967 175.700 174.700 0.054 0.000 1.088 177 T CA -0.085 62.028 62.100 0.022 0.000 1.120 177 T CB 0.650 69.522 68.868 0.007 0.000 1.000 177 T HN 0.312 nan 8.240 nan 0.000 0.550 178 N N 0.275 119.007 118.700 0.055 0.000 2.754 178 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 178 N C -0.976 174.590 175.510 0.094 0.000 1.093 178 N CA 0.979 54.066 53.050 0.061 0.000 0.699 178 N CB -1.492 37.015 38.487 0.033 0.000 1.016 178 N HN 0.751 nan 8.380 nan 0.000 0.552 179 S N -0.049 115.727 115.700 0.127 0.000 2.542 179 S HA 0.385 4.854 4.470 -0.000 0.000 0.293 179 S C -0.479 174.232 174.600 0.185 0.000 1.089 179 S CA -0.822 57.493 58.200 0.192 0.000 0.961 179 S CB 2.158 65.570 63.200 0.354 0.000 1.062 179 S HN 0.342 nan 8.310 nan 0.000 0.483 180 E N 1.877 122.189 120.200 0.186 0.000 2.217 180 E HA 0.205 4.555 4.350 -0.000 0.000 0.279 180 E C -0.156 176.607 176.600 0.271 0.000 1.068 180 E CA 0.016 56.519 56.400 0.173 0.000 0.882 180 E CB 0.039 29.808 29.700 0.117 0.000 1.039 180 E HN 0.584 nan 8.360 nan 0.000 0.418 181 L N 4.226 125.558 121.223 0.181 0.000 2.592 181 L HA 0.284 4.623 4.340 -0.000 0.000 0.227 181 L C 1.473 178.510 176.870 0.278 0.000 1.127 181 L CA 0.223 55.159 54.840 0.160 0.000 0.884 181 L CB -0.736 41.228 42.059 -0.159 0.000 1.065 181 L HN 0.940 nan 8.230 nan 0.000 0.457 182 G N 2.269 111.209 108.800 0.233 0.000 2.622 182 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.307 182 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.307 182 G C 0.334 175.337 174.900 0.171 0.000 1.226 182 G CA 0.586 45.829 45.100 0.238 0.000 0.997 182 G HN 0.546 nan 8.290 nan 0.000 0.551 183 D N 0.469 121.009 120.400 0.234 0.000 2.427 183 D HA 0.428 5.067 4.640 -0.000 0.000 0.224 183 D C 0.964 177.294 176.300 0.050 0.000 1.157 183 D CA -0.359 53.716 54.000 0.124 0.000 0.828 183 D CB 0.017 40.896 40.800 0.131 0.000 0.974 183 D HN 0.591 nan 8.370 nan 0.000 0.498 184 L N 1.276 122.425 121.223 -0.124 0.000 2.559 184 L HA 0.214 4.554 4.340 -0.000 0.000 0.282 184 L C -0.319 176.370 176.870 -0.302 0.000 1.232 184 L CA 0.771 55.292 54.840 -0.530 0.000 0.885 184 L CB 0.366 41.720 42.059 -1.175 0.000 1.131 184 L HN 0.118 nan 8.230 nan 0.000 0.498 185 D N 4.339 124.597 120.400 -0.237 0.000 2.964 185 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 185 D C 0.991 177.197 176.300 -0.155 0.000 1.223 185 D CA -0.402 53.502 54.000 -0.160 0.000 0.889 185 D CB 1.331 42.080 40.800 -0.086 0.000 1.609 185 D HN 0.672 nan 8.370 nan 0.000 0.523 186 I N 0.929 121.409 120.570 -0.150 0.000 3.176 186 I HA -0.031 4.139 4.170 -0.000 0.000 0.275 186 I C 1.490 177.554 176.117 -0.088 0.000 1.298 186 I CA 0.254 61.475 61.300 -0.133 0.000 1.445 186 I CB -0.021 37.903 38.000 -0.127 0.000 1.075 186 I HN 0.102 nan 8.210 nan 0.000 0.482 187 R N 1.530 121.987 120.500 -0.072 0.000 2.153 187 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 187 R C 2.010 178.290 176.300 -0.033 0.000 1.072 187 R CA 1.080 57.152 56.100 -0.047 0.000 0.990 187 R CB -0.073 30.204 30.300 -0.039 0.000 0.889 187 R HN 0.544 nan 8.270 nan 0.000 0.452 188 G N -0.197 108.584 108.800 -0.031 0.000 3.324 188 G HA2 0.249 4.208 3.960 -0.000 0.000 0.251 188 G HA3 0.249 4.208 3.960 -0.000 0.000 0.251 188 G C -0.309 174.596 174.900 0.007 0.000 1.072 188 G CA -0.094 45.002 45.100 -0.007 0.000 0.787 188 G HN -0.050 nan 8.290 nan 0.000 0.537 189 V N 0.642 120.549 119.914 -0.012 0.000 2.638 189 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 189 V C -1.252 174.840 176.094 -0.004 0.000 1.052 189 V CA -1.187 61.122 62.300 0.015 0.000 0.885 189 V CB 2.224 34.046 31.823 -0.001 0.000 0.999 189 V HN 0.100 nan 8.190 nan 0.000 0.424 190 D N 3.883 124.299 120.400 0.027 0.000 2.358 190 D HA 0.228 4.868 4.640 -0.000 0.000 0.258 190 D C 0.198 176.493 176.300 -0.008 0.000 1.223 190 D CA 0.373 54.374 54.000 0.003 0.000 0.886 190 D CB 0.924 41.733 40.800 0.014 0.000 1.120 190 D HN 0.495 nan 8.370 nan 0.000 0.482 191 L N 3.116 124.302 121.223 -0.061 0.000 3.202 191 L HA 0.157 4.497 4.340 -0.000 0.000 0.278 191 L C 0.408 177.196 176.870 -0.137 0.000 1.268 191 L CA -0.479 54.304 54.840 -0.096 0.000 1.034 191 L CB 0.232 42.210 42.059 -0.135 0.000 1.407 191 L HN 0.300 nan 8.230 nan 0.000 0.581 192 Q N 1.260 120.967 119.800 -0.155 0.000 2.263 192 Q HA 0.208 4.548 4.340 -0.000 0.000 0.289 192 Q C 1.351 177.092 176.000 -0.431 0.000 1.061 192 Q CA 1.522 57.191 55.803 -0.223 0.000 0.927 192 Q CB 0.628 29.254 28.738 -0.186 0.000 1.154 192 Q HN 0.440 nan 8.270 nan 0.000 0.378 193 G N 2.376 110.990 108.800 -0.309 0.000 2.184 193 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 193 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 193 G C 0.012 174.832 174.900 -0.133 0.000 0.975 193 G CA 0.128 45.070 45.100 -0.263 0.000 0.642 193 G HN 0.681 nan 8.290 nan 0.000 0.536 194 V N 1.134 120.963 119.914 -0.142 0.000 2.655 194 V HA 0.293 4.413 4.120 -0.000 0.000 0.300 194 V C 0.856 176.911 176.094 -0.065 0.000 1.044 194 V CA 0.435 62.684 62.300 -0.085 0.000 1.095 194 V CB 1.264 33.019 31.823 -0.114 0.000 0.952 194 V HN 0.355 nan 8.190 nan 0.000 0.485 195 K N 5.618 125.993 120.400 -0.041 0.000 2.185 195 K HA 0.711 5.031 4.320 -0.000 0.000 0.269 195 K C -0.991 175.575 176.600 -0.057 0.000 0.987 195 K CA -0.360 55.905 56.287 -0.036 0.000 0.865 195 K CB 1.322 33.816 32.500 -0.010 0.000 1.090 195 K HN 0.463 nan 8.250 nan 0.000 0.450 196 L N 1.840 123.025 121.223 -0.063 0.000 2.350 196 L HA 0.379 4.719 4.340 -0.000 0.000 0.260 196 L C -0.493 176.352 176.870 -0.041 0.000 1.015 196 L CA -1.131 53.666 54.840 -0.072 0.000 0.821 196 L CB 2.123 44.115 42.059 -0.111 0.000 1.370 196 L HN 0.731 nan 8.230 nan 0.000 0.416 197 D N -0.915 119.473 120.400 -0.020 0.000 2.437 197 D HA 0.190 4.829 4.640 -0.000 0.000 0.259 197 D C 0.287 176.594 176.300 0.011 0.000 1.118 197 D CA -0.546 53.457 54.000 0.005 0.000 1.017 197 D CB 0.667 41.485 40.800 0.030 0.000 1.120 197 D HN 0.429 nan 8.370 nan 0.000 0.541 198 N N -1.313 117.405 118.700 0.029 0.000 2.166 198 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 198 N C 1.172 176.711 175.510 0.047 0.000 1.019 198 N CA 0.850 53.915 53.050 0.025 0.000 0.856 198 N CB -0.402 38.103 38.487 0.030 0.000 0.993 198 N HN 0.425 nan 8.380 nan 0.000 0.426 199 Y N 1.702 121.982 120.300 -0.034 0.000 2.181 199 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 199 Y C 2.080 177.954 175.900 -0.043 0.000 1.146 199 Y CA 1.602 59.682 58.100 -0.033 0.000 1.164 199 Y CB -0.193 38.252 38.460 -0.025 0.000 0.982 199 Y HN 0.138 nan 8.280 nan 0.000 0.515 200 Q N -0.493 119.275 119.800 -0.055 0.000 2.119 200 Q HA -0.134 4.205 4.340 -0.000 0.000 0.201 200 Q C 2.534 178.419 176.000 -0.192 0.000 0.972 200 Q CA 1.264 56.974 55.803 -0.155 0.000 0.847 200 Q CB -0.352 28.337 28.738 -0.082 0.000 0.903 200 Q HN 0.587 nan 8.270 nan 0.000 0.433 201 A N 0.423 123.161 122.820 -0.135 0.000 1.908 201 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 201 A C 2.197 179.692 177.584 -0.147 0.000 1.181 201 A CA 1.824 53.784 52.037 -0.128 0.000 0.627 201 A CB -0.878 18.070 19.000 -0.087 0.000 0.818 201 A HN 0.312 nan 8.150 nan 0.000 0.445 202 S N -0.478 115.124 115.700 -0.163 0.000 2.370 202 S HA -0.124 4.345 4.470 -0.000 0.000 0.226 202 S C 1.914 176.384 174.600 -0.218 0.000 1.033 202 S CA 1.570 59.667 58.200 -0.171 0.000 1.011 202 S CB -0.518 62.584 63.200 -0.163 0.000 0.852 202 S HN 0.493 nan 8.310 nan 0.000 0.457 203 L N 0.762 121.792 121.223 -0.321 0.000 2.056 203 L HA -0.064 4.275 4.340 -0.000 0.000 0.207 203 L C 2.389 179.144 176.870 -0.192 0.000 1.078 203 L CA 1.007 55.678 54.840 -0.282 0.000 0.749 203 L CB -0.587 41.262 42.059 -0.350 0.000 0.901 203 L HN 0.324 nan 8.230 nan 0.000 0.433 204 L N -1.138 119.971 121.223 -0.190 0.000 2.093 204 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 204 L C 2.757 179.550 176.870 -0.128 0.000 1.085 204 L CA 0.789 55.531 54.840 -0.164 0.000 0.755 204 L CB -0.372 41.578 42.059 -0.182 0.000 0.904 204 L HN 0.303 nan 8.230 nan 0.000 0.435 205 M N -0.464 119.064 119.600 -0.120 0.000 2.117 205 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 205 M C 2.174 178.425 176.300 -0.083 0.000 1.065 205 M CA 1.542 56.786 55.300 -0.093 0.000 1.114 205 M CB -0.943 31.607 32.600 -0.084 0.000 1.361 205 M HN 0.304 nan 8.290 nan 0.000 0.408 206 E N 0.484 120.628 120.200 -0.094 0.000 2.160 206 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 206 E C 1.982 178.542 176.600 -0.066 0.000 0.991 206 E CA 1.133 57.487 56.400 -0.078 0.000 0.810 206 E CB 0.092 29.738 29.700 -0.090 0.000 0.742 206 E HN 0.454 nan 8.360 nan 0.000 0.466 207 R N -0.418 120.037 120.500 -0.075 0.000 2.152 207 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 207 R C 1.619 177.887 176.300 -0.052 0.000 1.117 207 R CA 0.652 56.714 56.100 -0.062 0.000 0.981 207 R CB -0.032 30.224 30.300 -0.074 0.000 0.870 207 R HN 0.159 nan 8.270 nan 0.000 0.451 208 L N -0.837 120.353 121.223 -0.055 0.000 2.592 208 L HA 0.242 4.581 4.340 -0.000 0.000 0.227 208 L C 1.232 178.079 176.870 -0.038 0.000 1.127 208 L CA 0.935 55.748 54.840 -0.045 0.000 0.884 208 L CB 0.321 42.350 42.059 -0.049 0.000 1.065 208 L HN 0.417 nan 8.230 nan 0.000 0.457 209 G N -0.359 108.418 108.800 -0.039 0.000 2.157 209 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 209 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 209 G C 0.359 175.239 174.900 -0.033 0.000 0.982 209 G CA -0.084 44.997 45.100 -0.032 0.000 0.650 209 G HN 0.264 nan 8.290 nan 0.000 0.527 210 I N 1.511 122.057 120.570 -0.040 0.000 2.331 210 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 210 I C 0.730 176.821 176.117 -0.042 0.000 0.998 210 I CA -0.401 60.876 61.300 -0.039 0.000 1.267 210 I CB 1.732 39.706 38.000 -0.043 0.000 1.386 210 I HN 0.255 nan 8.210 nan 0.000 0.476 211 A N 6.980 129.780 122.820 -0.034 0.000 2.260 211 A HA 0.597 4.917 4.320 -0.000 0.000 0.308 211 A C -0.413 177.152 177.584 -0.031 0.000 1.254 211 A CA -0.461 51.556 52.037 -0.033 0.000 0.874 211 A CB 0.644 19.630 19.000 -0.023 0.000 1.153 211 A HN 0.475 nan 8.150 nan 0.000 0.527 212 V N 4.839 124.731 119.914 -0.036 0.000 2.385 212 V HA 0.270 4.390 4.120 -0.000 0.000 0.269 212 V C -0.290 175.793 176.094 -0.018 0.000 1.043 212 V CA -0.216 62.066 62.300 -0.031 0.000 0.906 212 V CB 0.662 32.461 31.823 -0.040 0.000 0.995 212 V HN 0.649 nan 8.190 nan 0.000 0.467 213 I N 4.579 125.141 120.570 -0.013 0.000 2.410 213 I HA 0.647 4.817 4.170 -0.000 0.000 0.286 213 I C 0.759 176.874 176.117 -0.005 0.000 1.009 213 I CA 0.042 61.338 61.300 -0.006 0.000 1.111 213 I CB 0.649 38.645 38.000 -0.007 0.000 1.262 213 I HN 0.843 nan 8.210 nan 0.000 0.443 214 G N 0.000 108.800 108.800 0.000 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 214 G CA 0.000 45.100 45.100 0.000 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925