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 3puf_1_I DATA FIRST_RESID 7 DATA SEQUENCE AAIERHRVHL RSATLRXAVP ATLHLLPCEV AVDGPAPVGR FFTPAIRQGP DATA SEQUENCE EGLEVSFRGR CLRGEEVAVP PGLVGYVMVT EEKKVSXXXX XXXXXXXXXX DATA SEQUENCE XEEEPLERDF DRFIGATANF SRFTLWGLET IPGPDAKVRG ALTWPSLAAA DATA SEQUENCE IHAQVP 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.613 177.584 0.048 0.000 1.274 7 A CA 0.000 52.064 52.037 0.045 0.000 0.836 7 A CB 0.000 19.027 19.000 0.045 0.000 0.831 8 A N -0.090 122.749 122.820 0.031 0.000 2.067 8 A HA 0.123 4.443 4.320 0.000 0.000 0.219 8 A C 1.676 179.276 177.584 0.027 0.000 1.158 8 A CA 1.835 53.891 52.037 0.032 0.000 0.661 8 A CB -0.711 18.287 19.000 -0.004 0.000 0.801 8 A HN 0.796 nan 8.150 nan 0.000 0.452 9 I N -0.748 119.827 120.570 0.008 0.000 2.202 9 I HA -0.190 3.980 4.170 0.000 0.000 0.242 9 I C 2.551 178.700 176.117 0.054 0.000 1.091 9 I CA 1.181 62.481 61.300 0.000 0.000 1.368 9 I CB -0.186 37.819 38.000 0.008 0.000 1.058 9 I HN 0.235 nan 8.210 nan 0.000 0.410 10 E N 1.097 121.342 120.200 0.075 0.000 2.118 10 E HA -0.208 4.142 4.350 0.000 0.000 0.195 10 E C 2.207 178.838 176.600 0.052 0.000 0.992 10 E CA 1.068 57.516 56.400 0.080 0.000 0.804 10 E CB -0.169 29.604 29.700 0.121 0.000 0.741 10 E HN 0.466 nan 8.360 nan 0.000 0.458 11 R N -0.264 120.287 120.500 0.085 0.000 2.193 11 R HA -0.082 4.258 4.340 0.000 0.000 0.229 11 R C 1.595 177.893 176.300 -0.004 0.000 1.110 11 R CA 0.895 57.028 56.100 0.054 0.000 0.988 11 R CB -0.548 29.802 30.300 0.082 0.000 0.871 11 R HN 0.417 nan 8.270 nan 0.000 0.458 12 H N 0.310 119.338 119.070 -0.069 0.000 2.551 12 H HA 0.247 4.803 4.556 0.000 0.000 0.271 12 H C 0.182 175.421 175.328 -0.149 0.000 0.984 12 H CA -0.091 55.904 56.048 -0.088 0.000 1.164 12 H CB 0.623 30.346 29.762 -0.065 0.000 1.437 12 H HN 0.024 nan 8.280 nan 0.000 0.550 13 R N 0.797 121.224 120.500 -0.122 0.000 2.664 13 R HA 0.497 4.838 4.340 0.000 0.000 0.286 13 R C -1.012 174.977 176.300 -0.519 0.000 0.967 13 R CA -0.651 55.234 56.100 -0.358 0.000 0.933 13 R CB 2.848 32.865 30.300 -0.471 0.000 1.146 13 R HN -0.161 nan 8.270 nan 0.000 0.468 14 V N 3.817 123.353 119.914 -0.631 0.000 2.447 14 V HA 0.226 4.346 4.120 0.000 0.000 0.292 14 V C -0.574 175.078 176.094 -0.737 0.000 1.021 14 V CA -0.903 61.061 62.300 -0.560 0.000 0.850 14 V CB 1.384 33.040 31.823 -0.279 0.000 1.005 14 V HN 0.741 nan 8.190 nan 0.000 0.426 15 H N 4.696 123.383 119.070 -0.638 0.000 2.548 15 H HA 0.453 5.009 4.556 0.000 0.000 0.331 15 H C -0.304 174.702 175.328 -0.537 0.000 1.093 15 H CA -0.359 55.185 56.048 -0.840 0.000 1.367 15 H CB 2.144 30.970 29.762 -1.560 0.000 1.455 15 H HN 0.423 nan 8.280 nan 0.000 0.519 16 L N 3.459 124.586 121.223 -0.161 0.000 2.305 16 L HA 0.210 4.550 4.340 0.000 0.000 0.281 16 L C 0.645 177.592 176.870 0.128 0.000 1.085 16 L CA -0.483 54.347 54.840 -0.017 0.000 0.813 16 L CB 0.515 42.543 42.059 -0.052 0.000 1.157 16 L HN 0.387 nan 8.230 nan 0.000 0.436 17 R N 2.857 123.469 120.500 0.187 0.000 2.242 17 R HA 0.108 4.448 4.340 0.000 0.000 0.334 17 R C 0.862 177.205 176.300 0.072 0.000 1.071 17 R CA -0.224 55.997 56.100 0.201 0.000 0.922 17 R CB 0.982 31.378 30.300 0.160 0.000 1.023 17 R HN 0.720 nan 8.270 nan 0.000 0.458 18 S N 2.398 118.143 115.700 0.076 0.000 2.399 18 S HA -0.179 4.291 4.470 0.000 0.000 0.231 18 S C 1.947 176.554 174.600 0.011 0.000 1.022 18 S CA 1.458 59.674 58.200 0.027 0.000 0.983 18 S CB 0.113 63.339 63.200 0.045 0.000 0.803 18 S HN 0.766 nan 8.310 nan 0.000 0.480 19 A N 1.566 124.401 122.820 0.025 0.000 1.972 19 A HA -0.114 4.206 4.320 0.000 0.000 0.219 19 A C 2.392 179.982 177.584 0.009 0.000 1.169 19 A CA 1.985 54.032 52.037 0.017 0.000 0.635 19 A CB -1.261 17.749 19.000 0.016 0.000 0.810 19 A HN 0.635 nan 8.150 nan 0.000 0.446 20 T N -1.710 112.844 114.554 -0.000 0.000 2.962 20 T HA 0.005 4.355 4.350 0.000 0.000 0.270 20 T C 1.681 176.356 174.700 -0.042 0.000 1.088 20 T CA 1.290 63.384 62.100 -0.010 0.000 1.127 20 T CB -0.503 68.361 68.868 -0.006 0.000 0.883 20 T HN 0.310 nan 8.240 nan 0.000 0.493 21 L N -0.275 120.887 121.223 -0.101 0.000 2.217 21 L HA 0.216 4.556 4.340 0.000 0.000 0.211 21 L C 2.103 179.004 176.870 0.050 0.000 1.107 21 L CA 0.493 55.233 54.840 -0.167 0.000 0.783 21 L CB -0.374 41.538 42.059 -0.245 0.000 0.919 21 L HN 0.179 nan 8.230 nan 0.000 0.442 25 V N 2.744 122.713 119.914 0.091 0.000 2.617 25 V HA 0.208 4.328 4.120 0.000 0.000 0.304 25 V C -1.881 174.265 176.094 0.086 0.000 1.040 25 V CA 0.010 62.355 62.300 0.076 0.000 1.149 25 V CB 0.534 32.397 31.823 0.066 0.000 0.914 25 V HN 0.739 nan 8.190 nan 0.000 0.487 26 P HA 0.432 nan 4.420 nan 0.000 0.271 26 P C -0.842 176.509 177.300 0.086 0.000 1.218 26 P CA -0.074 63.074 63.100 0.080 0.000 0.780 26 P CB 0.810 32.547 31.700 0.061 0.000 0.901 27 A N 1.389 124.272 122.820 0.106 0.000 2.435 27 A HA 0.625 4.945 4.320 0.000 0.000 0.304 27 A C -0.533 177.083 177.584 0.054 0.000 1.064 27 A CA -0.548 51.537 52.037 0.079 0.000 0.727 27 A CB 1.239 20.284 19.000 0.075 0.000 1.284 27 A HN 0.423 nan 8.150 nan 0.000 0.415 28 T N 2.915 117.483 114.554 0.025 0.000 2.743 28 T HA 0.531 4.881 4.350 0.000 0.000 0.293 28 T C -0.568 174.065 174.700 -0.112 0.000 0.945 28 T CA -0.264 61.819 62.100 -0.030 0.000 1.030 28 T CB -0.427 68.456 68.868 0.025 0.000 0.912 28 T HN 0.439 nan 8.240 nan 0.000 0.483 29 L N 6.194 127.282 121.223 -0.224 0.000 2.329 29 L HA 0.533 4.873 4.340 0.000 0.000 0.279 29 L C -0.111 176.612 176.870 -0.244 0.000 1.014 29 L CA -0.739 53.948 54.840 -0.256 0.000 0.814 29 L CB 1.721 43.495 42.059 -0.476 0.000 1.257 29 L HN 0.738 nan 8.230 nan 0.000 0.424 30 H N 3.907 123.017 119.070 0.066 0.000 2.689 30 H HA 0.305 4.861 4.556 0.000 0.000 0.346 30 H C -1.046 174.368 175.328 0.143 0.000 1.037 30 H CA -0.738 55.449 56.048 0.231 0.000 1.234 30 H CB 3.191 33.107 29.762 0.257 0.000 1.572 30 H HN 0.274 nan 8.280 nan 0.000 0.524 31 L N 4.406 125.856 121.223 0.378 0.000 2.265 31 L HA 0.274 4.614 4.340 0.000 0.000 0.289 31 L C -1.119 175.921 176.870 0.283 0.000 1.033 31 L CA -0.457 54.520 54.840 0.228 0.000 0.814 31 L CB 0.423 42.622 42.059 0.233 0.000 1.203 31 L HN 0.370 nan 8.230 nan 0.000 0.423 32 L N 7.505 128.803 121.223 0.125 0.000 2.357 32 L HA 0.555 4.895 4.340 0.000 0.000 0.273 32 L C -1.455 175.471 176.870 0.093 0.000 1.080 32 L CA -1.037 53.849 54.840 0.076 0.000 0.803 32 L CB 0.677 42.634 42.059 -0.170 0.000 1.174 32 L HN 0.515 nan 8.230 nan 0.000 0.443 33 P HA 0.137 nan 4.420 nan 0.000 0.249 33 P C -0.829 176.522 177.300 0.085 0.000 1.544 33 P CA -0.131 63.035 63.100 0.109 0.000 0.932 33 P CB -0.036 31.746 31.700 0.135 0.000 1.524 34 C N -2.387 116.953 119.300 0.067 0.000 2.971 34 C HA 0.767 5.227 4.460 0.000 0.000 0.310 34 C C -0.304 174.711 174.990 0.042 0.000 1.285 34 C CA -1.162 57.900 59.018 0.074 0.000 1.593 34 C CB 1.566 29.391 27.740 0.142 0.000 2.076 34 C HN 0.084 nan 8.230 nan 0.000 0.472 35 E N 1.003 121.230 120.200 0.044 0.000 2.055 35 E HA 0.537 4.888 4.350 0.000 0.000 0.274 35 E C -0.865 175.755 176.600 0.033 0.000 0.949 35 E CA -0.369 56.046 56.400 0.024 0.000 0.775 35 E CB 0.668 30.378 29.700 0.017 0.000 1.097 35 E HN 0.622 nan 8.360 nan 0.000 0.404 36 V N 5.198 125.123 119.914 0.019 0.000 2.368 36 V HA 0.297 4.417 4.120 0.000 0.000 0.266 36 V C 1.408 177.505 176.094 0.005 0.000 1.045 36 V CA 0.228 62.546 62.300 0.029 0.000 0.899 36 V CB 0.612 32.444 31.823 0.015 0.000 1.006 36 V HN 0.899 nan 8.190 nan 0.000 0.470 37 A N 4.729 127.554 122.820 0.008 0.000 2.024 37 A HA 0.131 4.451 4.320 0.000 0.000 0.220 37 A C 1.174 178.753 177.584 -0.008 0.000 1.164 37 A CA 1.728 53.764 52.037 -0.002 0.000 0.643 37 A CB -0.589 18.410 19.000 -0.002 0.000 0.806 37 A HN 1.121 nan 8.150 nan 0.000 0.451 38 V N -0.464 119.444 119.914 -0.009 0.000 3.003 38 V HA 0.507 4.627 4.120 0.000 0.000 0.305 38 V C -0.581 175.501 176.094 -0.021 0.000 1.078 38 V CA -0.116 62.175 62.300 -0.015 0.000 1.083 38 V CB 0.651 32.465 31.823 -0.016 0.000 1.039 38 V HN 0.198 nan 8.190 nan 0.000 0.481 39 D N 1.743 122.131 120.400 -0.021 0.000 2.476 39 D HA 0.676 5.317 4.640 0.000 0.000 0.251 39 D C -0.020 176.268 176.300 -0.019 0.000 1.291 39 D CA 1.038 55.025 54.000 -0.023 0.000 0.939 39 D CB 1.219 42.007 40.800 -0.019 0.000 1.221 39 D HN 1.223 nan 8.370 nan 0.000 0.567 40 G N 2.314 111.101 108.800 -0.022 0.000 2.368 40 G HA2 0.296 4.256 3.960 0.000 0.000 0.269 40 G HA3 0.296 4.256 3.960 0.000 0.000 0.269 40 G C -2.501 172.389 174.900 -0.017 0.000 1.291 40 G CA -0.816 44.275 45.100 -0.015 0.000 0.903 40 G HN 0.384 nan 8.290 nan 0.000 0.483 41 P HA 0.725 nan 4.420 nan 0.000 0.278 41 P C -0.574 176.720 177.300 -0.010 0.000 1.238 41 P CA 0.018 63.115 63.100 -0.005 0.000 0.794 41 P CB 1.556 33.260 31.700 0.006 0.000 0.955 42 A N 2.529 125.345 122.820 -0.007 0.000 2.455 42 A HA 0.583 4.903 4.320 0.000 0.000 0.300 42 A C -2.605 174.997 177.584 0.031 0.000 1.040 42 A CA -1.097 50.933 52.037 -0.011 0.000 0.697 42 A CB 1.174 20.146 19.000 -0.047 0.000 1.265 42 A HN 0.519 nan 8.150 nan 0.000 0.407 43 P HA 0.204 nan 4.420 nan 0.000 0.230 43 P C 0.801 178.233 177.300 0.220 0.000 1.791 43 P CA -0.055 63.147 63.100 0.169 0.000 1.020 43 P CB 0.084 31.955 31.700 0.284 0.000 1.977 44 V N 1.751 121.747 119.914 0.136 0.000 2.295 44 V HA -0.159 3.962 4.120 0.000 0.000 0.246 44 V C 2.697 178.916 176.094 0.209 0.000 1.049 44 V CA 2.525 64.914 62.300 0.149 0.000 1.024 44 V CB -1.467 30.396 31.823 0.067 0.000 0.648 44 V HN 0.435 nan 8.190 nan 0.000 0.447 45 G N -0.370 108.528 108.800 0.162 0.000 2.471 45 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 45 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 45 G C 1.742 176.702 174.900 0.101 0.000 1.125 45 G CA 0.411 45.590 45.100 0.132 0.000 0.775 45 G HN 0.488 nan 8.290 nan 0.000 0.548 46 R N -1.222 119.353 120.500 0.125 0.000 2.105 46 R HA 0.242 4.582 4.340 0.000 0.000 0.214 46 R C 1.974 178.228 176.300 -0.076 0.000 1.091 46 R CA 0.609 56.724 56.100 0.024 0.000 1.007 46 R CB -0.206 30.131 30.300 0.062 0.000 0.912 46 R HN 0.403 nan 8.270 nan 0.000 0.450 47 F N -0.951 119.041 119.950 0.071 0.000 2.399 47 F HA 0.107 4.635 4.527 0.001 0.000 0.282 47 F C 1.925 177.786 175.800 0.102 0.000 1.027 47 F CA 0.326 58.374 58.000 0.080 0.000 1.333 47 F CB -0.221 38.839 39.000 0.099 0.000 1.132 47 F HN -0.162 nan 8.300 nan 0.000 0.590 48 F N 0.924 120.959 119.950 0.142 0.000 2.123 48 F HA -0.092 4.435 4.527 0.000 0.000 0.289 48 F C 2.481 178.251 175.800 -0.049 0.000 1.099 48 F CA 1.858 59.848 58.000 -0.017 0.000 1.234 48 F CB -0.876 38.040 39.000 -0.139 0.000 1.034 48 F HN -0.202 nan 8.300 nan 0.000 0.479 49 T N 1.824 116.453 114.554 0.125 0.000 2.635 49 T HA -0.148 4.202 4.350 0.000 0.000 0.267 49 T C -0.538 174.153 174.700 -0.016 0.000 1.040 49 T CA 2.160 64.299 62.100 0.064 0.000 1.156 49 T CB -1.533 67.436 68.868 0.169 0.000 0.863 49 T HN 0.211 nan 8.240 nan 0.000 0.430 50 P HA 0.170 nan 4.420 nan 0.000 0.221 50 P C 1.224 178.485 177.300 -0.065 0.000 1.150 50 P CA 0.801 63.882 63.100 -0.032 0.000 0.800 50 P CB -0.191 31.486 31.700 -0.037 0.000 0.787 51 A N -0.598 122.159 122.820 -0.106 0.000 2.168 51 A HA -0.001 4.319 4.320 0.000 0.000 0.215 51 A C 1.141 178.618 177.584 -0.179 0.000 1.152 51 A CA 0.181 52.138 52.037 -0.134 0.000 0.716 51 A CB -1.222 17.696 19.000 -0.136 0.000 0.794 51 A HN 0.141 nan 8.150 nan 0.000 0.465 52 I N 1.332 121.778 120.570 -0.206 0.000 2.618 52 I HA 0.088 4.258 4.170 0.000 0.000 0.284 52 I C 0.256 176.358 176.117 -0.026 0.000 1.146 52 I CA 0.148 61.366 61.300 -0.136 0.000 1.425 52 I CB 0.353 38.320 38.000 -0.055 0.000 1.383 52 I HN 0.175 nan 8.210 nan 0.000 0.562 53 R N 4.765 125.276 120.500 0.018 0.000 2.534 53 R HA 0.360 4.700 4.340 0.000 0.000 0.301 53 R C -0.757 175.575 176.300 0.053 0.000 0.961 53 R CA -1.074 55.042 56.100 0.026 0.000 0.871 53 R CB 1.915 32.222 30.300 0.013 0.000 1.170 53 R HN 0.489 nan 8.270 nan 0.000 0.446 54 Q N 0.867 120.689 119.800 0.037 0.000 2.267 54 Q HA 0.516 4.856 4.340 0.000 0.000 0.255 54 Q C -0.489 175.525 176.000 0.023 0.000 0.923 54 Q CA -0.047 55.774 55.803 0.031 0.000 0.925 54 Q CB 1.660 30.411 28.738 0.021 0.000 1.195 54 Q HN 0.818 nan 8.270 nan 0.000 0.417 55 G N 2.923 111.735 108.800 0.021 0.000 2.630 55 G HA2 0.491 4.451 3.960 0.000 0.000 0.296 55 G HA3 0.491 4.451 3.960 0.000 0.000 0.296 55 G C -2.060 172.845 174.900 0.007 0.000 1.285 55 G CA -1.294 43.816 45.100 0.016 0.000 0.958 55 G HN 0.653 nan 8.290 nan 0.000 0.479 56 P HA -0.033 nan 4.420 nan 0.000 0.226 56 P C 0.878 178.177 177.300 -0.003 0.000 1.153 56 P CA 1.073 64.174 63.100 0.001 0.000 0.777 56 P CB 0.417 32.118 31.700 0.002 0.000 0.794 57 E N -0.761 119.439 120.200 -0.000 0.000 2.447 57 E HA 0.368 4.718 4.350 0.000 0.000 0.204 57 E C 1.012 177.605 176.600 -0.012 0.000 0.977 57 E CA 0.370 56.768 56.400 -0.004 0.000 0.950 57 E CB 0.509 30.210 29.700 0.002 0.000 0.975 57 E HN 0.173 nan 8.360 nan 0.000 0.496 58 G N 0.703 109.498 108.800 -0.010 0.000 2.344 58 G HA2 0.309 4.269 3.960 0.000 0.000 0.282 58 G HA3 0.309 4.269 3.960 0.000 0.000 0.282 58 G C -1.817 173.083 174.900 -0.001 0.000 1.281 58 G CA -0.985 44.100 45.100 -0.026 0.000 0.877 58 G HN 0.002 nan 8.290 nan 0.000 0.494 59 L N 0.418 121.633 121.223 -0.014 0.000 2.399 59 L HA 0.801 5.141 4.340 0.000 0.000 0.265 59 L C 0.280 177.303 176.870 0.256 0.000 1.089 59 L CA -0.380 54.511 54.840 0.086 0.000 0.802 59 L CB 1.727 43.789 42.059 0.005 0.000 1.180 59 L HN 0.712 nan 8.230 nan 0.000 0.454 60 E N 0.567 120.948 120.200 0.301 0.000 2.291 60 E HA 0.694 5.044 4.350 0.000 0.000 0.276 60 E C -1.887 174.748 176.600 0.059 0.000 0.896 60 E CA -0.382 56.156 56.400 0.230 0.000 0.774 60 E CB 2.423 32.189 29.700 0.109 0.000 1.227 60 E HN 0.332 nan 8.360 nan 0.000 0.413 61 V N 2.379 122.221 119.914 -0.121 0.000 3.120 61 V HA 0.564 4.684 4.120 0.000 0.000 0.303 61 V C -1.501 174.445 176.094 -0.247 0.000 1.238 61 V CA -0.419 61.659 62.300 -0.370 0.000 1.008 61 V CB 2.675 33.938 31.823 -0.934 0.000 1.064 61 V HN 0.686 nan 8.190 nan 0.000 0.434 62 S N 4.583 120.187 115.700 -0.159 0.000 2.449 62 S HA 0.690 5.160 4.470 0.000 0.000 0.310 62 S C -1.161 173.481 174.600 0.070 0.000 1.096 62 S CA -0.257 57.921 58.200 -0.035 0.000 1.095 62 S CB 1.248 64.434 63.200 -0.023 0.000 1.007 62 S HN 0.643 nan 8.310 nan 0.000 0.474 63 F N 4.393 124.318 119.950 -0.041 0.000 2.477 63 F HA 0.492 5.019 4.527 0.000 0.000 0.335 63 F C 0.689 176.479 175.800 -0.015 0.000 1.130 63 F CA -0.770 57.230 58.000 -0.000 0.000 0.948 63 F CB 0.614 39.617 39.000 0.005 0.000 1.154 63 F HN 0.572 nan 8.300 nan 0.000 0.439 64 R N 4.152 124.258 120.500 -0.658 0.000 3.525 64 R HA -0.188 4.152 4.340 0.000 0.000 0.276 64 R C 0.921 177.077 176.300 -0.241 0.000 1.116 64 R CA 0.866 56.638 56.100 -0.547 0.000 0.745 64 R CB -2.239 27.610 30.300 -0.752 0.000 1.185 64 R HN 1.573 nan 8.270 nan 0.000 0.454 65 G N -0.291 108.425 108.800 -0.141 0.000 2.155 65 G HA2 -0.372 3.588 3.960 0.000 0.000 0.257 65 G HA3 -0.372 3.588 3.960 0.000 0.000 0.257 65 G C 0.100 174.975 174.900 -0.042 0.000 0.983 65 G CA 0.718 45.776 45.100 -0.071 0.000 0.676 65 G HN 0.437 nan 8.290 nan 0.000 0.528 66 R N -0.585 119.897 120.500 -0.030 0.000 2.437 66 R HA 0.474 4.814 4.340 0.000 0.000 0.310 66 R C 0.332 176.654 176.300 0.037 0.000 0.955 66 R CA -0.356 55.751 56.100 0.011 0.000 0.851 66 R CB 1.600 31.915 30.300 0.025 0.000 1.161 66 R HN 0.384 nan 8.270 nan 0.000 0.446 67 C N 6.368 125.690 119.300 0.036 0.000 2.657 67 C HA 0.246 4.706 4.460 0.000 0.000 0.404 67 C C 0.184 175.223 174.990 0.082 0.000 1.369 67 C CA -0.309 58.736 59.018 0.044 0.000 1.665 67 C CB -1.409 26.355 27.740 0.041 0.000 2.453 67 C HN 0.615 nan 8.230 nan 0.000 0.599 68 L N 7.343 128.617 121.223 0.085 0.000 2.325 68 L HA 0.657 4.997 4.340 0.000 0.000 0.278 68 L C 0.415 177.479 176.870 0.323 0.000 1.023 68 L CA -0.483 54.470 54.840 0.188 0.000 0.811 68 L CB 1.007 43.144 42.059 0.129 0.000 1.249 68 L HN 0.590 nan 8.230 nan 0.000 0.431 69 R N 1.299 122.040 120.500 0.401 0.000 2.513 69 R HA 0.735 5.075 4.340 0.000 0.000 0.301 69 R C -0.477 175.994 176.300 0.286 0.000 0.968 69 R CA -0.540 55.771 56.100 0.352 0.000 0.872 69 R CB 2.367 32.770 30.300 0.172 0.000 1.177 69 R HN 0.870 nan 8.270 nan 0.000 0.444 70 G N 0.175 108.985 108.800 0.015 0.000 2.788 70 G HA2 0.678 4.638 3.960 0.000 0.000 0.293 70 G HA3 0.678 4.638 3.960 0.000 0.000 0.293 70 G C -1.550 173.065 174.900 -0.475 0.000 1.392 70 G CA -0.261 44.564 45.100 -0.458 0.000 0.810 70 G HN 0.591 nan 8.290 nan 0.000 0.508 71 E N -0.625 119.275 120.200 -0.500 0.000 2.412 71 E HA 0.680 5.030 4.350 0.000 0.000 0.279 71 E C -1.025 175.341 176.600 -0.390 0.000 0.984 71 E CA -0.759 55.428 56.400 -0.354 0.000 0.788 71 E CB 1.562 31.126 29.700 -0.226 0.000 1.277 71 E HN 0.702 nan 8.360 nan 0.000 0.455 72 E N -0.068 119.955 120.200 -0.296 0.000 2.338 72 E HA 0.481 4.831 4.350 0.000 0.000 0.272 72 E C -0.888 175.522 176.600 -0.317 0.000 1.029 72 E CA -0.201 56.025 56.400 -0.290 0.000 0.872 72 E CB 1.374 30.967 29.700 -0.180 0.000 1.015 72 E HN 0.383 nan 8.360 nan 0.000 0.417 73 V N 3.364 122.996 119.914 -0.470 0.000 2.409 73 V HA 0.512 4.632 4.120 0.000 0.000 0.291 73 V C -0.095 175.813 176.094 -0.309 0.000 1.020 73 V CA -0.786 61.228 62.300 -0.477 0.000 0.848 73 V CB 1.436 32.767 31.823 -0.821 0.000 0.990 73 V HN 0.801 nan 8.190 nan 0.000 0.430 74 A N 4.583 127.323 122.820 -0.133 0.000 2.327 74 A HA 0.696 5.017 4.320 0.000 0.000 0.283 74 A C -0.115 177.492 177.584 0.040 0.000 1.127 74 A CA -0.419 51.601 52.037 -0.029 0.000 0.810 74 A CB 0.875 19.855 19.000 -0.033 0.000 1.066 74 A HN 0.685 nan 8.150 nan 0.000 0.492 75 V N 4.487 124.450 119.914 0.081 0.000 2.485 75 V HA 0.113 4.233 4.120 0.000 0.000 0.287 75 V C -1.737 174.363 176.094 0.009 0.000 1.022 75 V CA -0.659 61.681 62.300 0.067 0.000 1.067 75 V CB 0.240 32.043 31.823 -0.034 0.000 0.967 75 V HN 0.821 nan 8.190 nan 0.000 0.479 76 P HA 0.115 nan 4.420 nan 0.000 0.269 76 P C -2.522 174.762 177.300 -0.026 0.000 1.211 76 P CA -0.759 62.339 63.100 -0.002 0.000 0.781 76 P CB -0.310 31.394 31.700 0.007 0.000 0.877 77 P HA 0.086 nan 4.420 nan 0.000 0.266 77 P C 0.859 178.135 177.300 -0.041 0.000 1.195 77 P CA 1.033 64.112 63.100 -0.034 0.000 0.768 77 P CB 0.128 31.811 31.700 -0.028 0.000 0.838 78 G N 0.903 109.676 108.800 -0.044 0.000 2.148 78 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 78 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 78 G C -0.221 174.646 174.900 -0.055 0.000 0.981 78 G CA -0.105 44.967 45.100 -0.046 0.000 0.670 78 G HN 0.450 nan 8.290 nan 0.000 0.528 79 L N -1.225 119.956 121.223 -0.070 0.000 2.309 79 L HA 0.937 5.277 4.340 0.000 0.000 0.261 79 L C -0.375 176.405 176.870 -0.150 0.000 1.021 79 L CA -1.407 53.378 54.840 -0.092 0.000 0.823 79 L CB 2.476 44.487 42.059 -0.080 0.000 1.366 79 L HN 0.084 nan 8.230 nan 0.000 0.423 80 V N 0.137 119.919 119.914 -0.220 0.000 2.851 80 V HA 0.740 4.860 4.120 0.000 0.000 0.307 80 V C -0.402 175.336 176.094 -0.593 0.000 1.129 80 V CA -0.205 61.851 62.300 -0.406 0.000 0.932 80 V CB 2.141 33.713 31.823 -0.418 0.000 1.024 80 V HN 0.760 nan 8.190 nan 0.000 0.426 81 G N 4.490 112.720 108.800 -0.951 0.000 2.377 81 G HA2 0.610 4.570 3.960 0.000 0.000 0.299 81 G HA3 0.610 4.570 3.960 0.000 0.000 0.299 81 G C -1.680 172.650 174.900 -0.950 0.000 1.150 81 G CA -0.130 44.146 45.100 -1.374 0.000 0.847 81 G HN 0.614 nan 8.290 nan 0.000 0.501 82 Y N -0.024 120.184 120.300 -0.154 0.000 2.553 82 Y HA 0.438 4.988 4.550 0.000 0.000 0.347 82 Y C -0.141 175.878 175.900 0.197 0.000 1.019 82 Y CA -0.894 57.241 58.100 0.059 0.000 1.032 82 Y CB 2.779 41.244 38.460 0.009 0.000 1.284 82 Y HN 0.377 nan 8.280 nan 0.000 0.466 83 V N 4.481 124.609 119.914 0.355 0.000 2.275 83 V HA 0.313 4.433 4.120 0.000 0.000 0.272 83 V C -0.257 175.922 176.094 0.143 0.000 1.028 83 V CA -0.766 61.661 62.300 0.212 0.000 0.810 83 V CB 0.229 32.139 31.823 0.146 0.000 1.043 83 V HN 0.627 nan 8.190 nan 0.000 0.453 84 M N 4.501 124.165 119.600 0.106 0.000 2.249 84 M HA 0.548 5.028 4.480 0.000 0.000 0.351 84 M C -0.532 175.792 176.300 0.039 0.000 1.180 84 M CA -0.254 55.079 55.300 0.054 0.000 1.127 84 M CB 1.496 34.116 32.600 0.034 0.000 1.546 84 M HN 0.336 nan 8.290 nan 0.000 0.461 85 V N 2.042 121.975 119.914 0.031 0.000 2.569 85 V HA 0.245 4.366 4.120 0.000 0.000 0.301 85 V C -0.103 176.008 176.094 0.028 0.000 1.044 85 V CA -0.867 61.448 62.300 0.026 0.000 0.874 85 V CB 2.114 33.953 31.823 0.028 0.000 1.002 85 V HN 0.883 nan 8.190 nan 0.000 0.424 86 T N 4.507 119.074 114.554 0.021 0.000 2.761 86 T HA 0.114 4.464 4.350 0.000 0.000 0.287 86 T C 0.372 175.096 174.700 0.040 0.000 0.931 86 T CA 0.005 62.121 62.100 0.027 0.000 1.164 86 T CB -0.218 68.656 68.868 0.009 0.000 0.876 86 T HN 0.885 nan 8.240 nan 0.000 0.534 87 E N 2.111 122.350 120.200 0.065 0.000 2.220 87 E HA 0.352 4.702 4.350 0.000 0.000 0.272 87 E C 1.194 177.827 176.600 0.056 0.000 1.099 87 E CA -0.251 56.185 56.400 0.059 0.000 0.907 87 E CB 0.506 30.245 29.700 0.065 0.000 1.022 87 E HN 0.660 nan 8.360 nan 0.000 0.428 88 E N 3.735 123.956 120.200 0.035 0.000 2.072 88 E HA -0.068 4.282 4.350 0.000 0.000 0.191 88 E C 1.202 177.819 176.600 0.028 0.000 0.985 88 E CA 1.665 58.082 56.400 0.029 0.000 0.801 88 E CB -0.441 29.270 29.700 0.019 0.000 0.750 88 E HN 0.725 nan 8.360 nan 0.000 0.452 89 K N 0.524 120.936 120.400 0.020 0.000 2.201 89 K HA 0.669 4.989 4.320 0.000 0.000 0.278 89 K C 0.226 176.829 176.600 0.004 0.000 1.027 89 K CA 0.038 56.332 56.287 0.011 0.000 0.909 89 K CB 0.204 32.706 32.500 0.003 0.000 1.062 89 K HN 0.776 nan 8.250 nan 0.000 0.465 90 K N 1.154 121.554 120.400 0.000 0.000 2.270 90 K HA 0.546 4.867 4.320 0.000 0.000 0.276 90 K C 0.145 176.717 176.600 -0.046 0.000 1.023 90 K CA -0.302 55.973 56.287 -0.019 0.000 0.955 90 K CB 0.926 33.426 32.500 0.001 0.000 0.975 90 K HN 0.683 nan 8.250 nan 0.000 0.471 91 V N 2.964 122.823 119.914 -0.091 0.000 2.637 91 V HA 0.152 4.272 4.120 0.000 0.000 0.296 91 V C 1.298 177.352 176.094 -0.066 0.000 1.046 91 V CA -0.118 62.127 62.300 -0.092 0.000 1.066 91 V CB 0.790 32.527 31.823 -0.143 0.000 0.968 91 V HN 1.120 nan 8.190 nan 0.000 0.483 109 E N 0.737 120.928 120.200 -0.016 0.000 2.174 109 E HA 0.554 4.905 4.350 0.000 0.000 0.282 109 E C 0.995 177.578 176.600 -0.028 0.000 0.992 109 E CA 0.487 56.874 56.400 -0.021 0.000 0.803 109 E CB 1.659 31.345 29.700 -0.024 0.000 1.090 109 E HN 0.538 nan 8.360 nan 0.000 0.396 110 E N 3.919 124.102 120.200 -0.028 0.000 2.016 110 E HA -0.001 4.349 4.350 0.000 0.000 0.190 110 E C -1.223 175.348 176.600 -0.049 0.000 0.985 110 E CA 0.579 56.960 56.400 -0.032 0.000 0.802 110 E CB -1.928 27.757 29.700 -0.025 0.000 0.762 110 E HN 0.399 nan 8.360 nan 0.000 0.448 111 P HA 0.287 nan 4.420 nan 0.000 0.266 111 P C -0.015 177.212 177.300 -0.121 0.000 1.195 111 P CA 0.164 63.201 63.100 -0.106 0.000 0.768 111 P CB 1.046 32.661 31.700 -0.142 0.000 0.838 112 L N 1.173 122.318 121.223 -0.130 0.000 4.447 112 L HA -0.140 4.200 4.340 0.000 0.000 0.400 112 L C -0.233 176.524 176.870 -0.189 0.000 1.110 112 L CA 1.028 55.794 54.840 -0.124 0.000 1.010 112 L CB -1.607 40.403 42.059 -0.082 0.000 2.154 112 L HN 0.411 nan 8.230 nan 0.000 0.685 113 E N -0.262 119.745 120.200 -0.322 0.000 3.269 113 E HA 0.310 4.660 4.350 0.000 0.000 0.221 113 E C 1.170 177.481 176.600 -0.483 0.000 1.113 113 E CA -0.203 55.838 56.400 -0.599 0.000 1.385 113 E CB 0.167 29.115 29.700 -1.252 0.000 1.345 113 E HN 0.418 nan 8.360 nan 0.000 0.435 114 R N 0.145 120.520 120.500 -0.207 0.000 2.299 114 R HA 0.027 4.367 4.340 0.000 0.000 0.197 114 R C 0.284 176.585 176.300 0.002 0.000 0.971 114 R CA 0.422 56.471 56.100 -0.086 0.000 1.030 114 R CB 0.466 30.732 30.300 -0.057 0.000 0.932 114 R HN 0.093 nan 8.270 nan 0.000 0.477 115 D N -0.076 120.336 120.400 0.020 0.000 2.349 115 D HA -0.036 4.604 4.640 0.000 0.000 0.215 115 D C -0.056 176.414 176.300 0.283 0.000 1.016 115 D CA 0.419 54.496 54.000 0.127 0.000 0.870 115 D CB 0.114 40.982 40.800 0.113 0.000 0.917 115 D HN -0.041 nan 8.370 nan 0.000 0.524 116 F N 1.819 121.780 119.950 0.018 0.000 2.538 116 F HA 0.023 4.550 4.527 0.000 0.000 0.382 116 F C 1.488 177.435 175.800 0.245 0.000 1.069 116 F CA -0.627 57.365 58.000 -0.013 0.000 1.138 116 F CB 0.498 39.337 39.000 -0.268 0.000 1.068 116 F HN -0.142 nan 8.300 nan 0.000 0.556 117 D N 2.758 123.401 120.400 0.405 0.000 2.845 117 D HA 0.049 4.689 4.640 0.000 0.000 0.272 117 D C 0.419 176.963 176.300 0.407 0.000 1.275 117 D CA 0.444 54.645 54.000 0.335 0.000 1.029 117 D CB 0.316 41.233 40.800 0.195 0.000 1.131 117 D HN 0.331 nan 8.370 nan 0.000 0.423 118 R N 0.027 120.670 120.500 0.239 0.000 2.442 118 R HA 0.334 4.674 4.340 0.000 0.000 0.291 118 R C -0.743 175.638 176.300 0.134 0.000 1.069 118 R CA 0.134 56.327 56.100 0.155 0.000 1.022 118 R CB 0.442 30.739 30.300 -0.005 0.000 0.976 118 R HN 0.173 nan 8.270 nan 0.000 0.443 119 F N 2.139 122.116 119.950 0.046 0.000 2.593 119 F HA 0.588 5.115 4.527 0.000 0.000 0.320 119 F C 0.007 175.810 175.800 0.005 0.000 1.060 119 F CA -0.969 57.059 58.000 0.046 0.000 0.940 119 F CB 1.810 40.855 39.000 0.074 0.000 1.268 119 F HN 0.311 nan 8.300 nan 0.000 0.475 120 I N 0.429 121.101 120.570 0.170 0.000 2.894 120 I HA 0.834 5.004 4.170 0.000 0.000 0.302 120 I C -1.114 175.058 176.117 0.091 0.000 1.188 120 I CA -0.260 61.088 61.300 0.080 0.000 1.014 120 I CB 2.325 40.324 38.000 -0.002 0.000 1.242 120 I HN 0.618 nan 8.210 nan 0.000 0.430 121 G N 4.199 113.030 108.800 0.052 0.000 2.742 121 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 121 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 121 G C -1.586 173.316 174.900 0.002 0.000 1.436 121 G CA -0.421 44.695 45.100 0.025 0.000 0.928 121 G HN 0.808 nan 8.290 nan 0.000 0.520 122 A N 0.900 123.694 122.820 -0.044 0.000 2.444 122 A HA 0.513 4.833 4.320 0.000 0.000 0.273 122 A C 1.481 179.096 177.584 0.053 0.000 1.136 122 A CA 0.641 52.674 52.037 -0.006 0.000 0.799 122 A CB 0.077 19.007 19.000 -0.118 0.000 1.081 122 A HN 1.469 nan 8.150 nan 0.000 0.509 123 T N -0.274 114.327 114.554 0.079 0.000 3.051 123 T HA 0.509 4.859 4.350 0.000 0.000 0.255 123 T C 0.623 175.383 174.700 0.100 0.000 1.085 123 T CA 0.790 62.935 62.100 0.075 0.000 1.109 123 T CB -0.079 68.824 68.868 0.058 0.000 0.921 123 T HN 1.628 nan 8.240 nan 0.000 0.488 124 A N 1.497 124.406 122.820 0.148 0.000 2.599 124 A HA 0.719 5.039 4.320 0.000 0.000 0.290 124 A C -1.643 176.097 177.584 0.260 0.000 1.101 124 A CA -1.073 51.067 52.037 0.171 0.000 0.674 124 A CB 1.125 20.207 19.000 0.136 0.000 1.277 124 A HN 0.498 nan 8.150 nan 0.000 0.419 125 N N -1.205 117.621 118.700 0.210 0.000 2.357 125 N HA 0.833 5.573 4.740 0.000 0.000 0.284 125 N C -0.967 174.644 175.510 0.169 0.000 1.236 125 N CA -0.631 52.487 53.050 0.114 0.000 0.774 125 N CB 1.506 39.961 38.487 -0.054 0.000 1.534 125 N HN 1.205 nan 8.380 nan 0.000 0.478 126 F N -2.380 117.503 119.950 -0.112 0.000 2.628 126 F HA 0.631 5.158 4.527 0.000 0.000 0.309 126 F C 0.075 175.829 175.800 -0.077 0.000 1.108 126 F CA -0.846 57.116 58.000 -0.063 0.000 0.971 126 F CB 1.625 40.612 39.000 -0.022 0.000 1.279 126 F HN 0.519 nan 8.300 nan 0.000 0.441 127 S N 0.856 116.572 115.700 0.026 0.000 2.512 127 S HA 0.412 4.882 4.470 0.000 0.000 0.216 127 S C 0.137 174.792 174.600 0.091 0.000 1.006 127 S CA 0.058 58.233 58.200 -0.042 0.000 0.915 127 S CB -0.111 63.068 63.200 -0.034 0.000 0.824 127 S HN 0.934 nan 8.310 nan 0.000 0.497 128 R N -0.250 120.417 120.500 0.278 0.000 2.728 128 R HA 0.703 5.043 4.340 0.000 0.000 0.274 128 R C -1.777 174.751 176.300 0.380 0.000 1.030 128 R CA -1.117 55.145 56.100 0.270 0.000 0.876 128 R CB 0.566 30.907 30.300 0.069 0.000 1.259 128 R HN 0.270 nan 8.270 nan 0.000 0.468 129 F N -1.626 118.340 119.950 0.027 0.000 2.654 129 F HA 0.579 5.106 4.527 0.000 0.000 0.308 129 F C -1.171 174.557 175.800 -0.119 0.000 1.108 129 F CA -0.916 57.026 58.000 -0.097 0.000 0.957 129 F CB 1.784 40.689 39.000 -0.158 0.000 1.309 129 F HN 0.659 nan 8.300 nan 0.000 0.446 130 T N 1.507 115.979 114.554 -0.137 0.000 2.817 130 T HA 0.554 4.904 4.350 0.000 0.000 0.293 130 T C -0.811 173.735 174.700 -0.257 0.000 0.964 130 T CA -0.495 61.424 62.100 -0.302 0.000 1.085 130 T CB 1.385 70.126 68.868 -0.212 0.000 0.921 130 T HN 0.852 nan 8.240 nan 0.000 0.502 131 L N 4.415 125.379 121.223 -0.432 0.000 2.264 131 L HA 0.554 4.894 4.340 0.000 0.000 0.287 131 L C -1.301 175.419 176.870 -0.251 0.000 1.039 131 L CA -0.733 53.990 54.840 -0.195 0.000 0.829 131 L CB 0.074 42.012 42.059 -0.201 0.000 1.211 131 L HN 0.739 nan 8.230 nan 0.000 0.427 132 W N 3.884 125.262 121.300 0.131 0.000 2.438 132 W HA 0.711 5.371 4.660 0.000 0.000 0.324 132 W C 0.614 177.188 176.519 0.091 0.000 1.119 132 W CA -0.457 56.961 57.345 0.122 0.000 1.221 132 W CB 1.840 31.401 29.460 0.167 0.000 1.253 132 W HN 0.685 nan 8.180 nan 0.000 0.555 133 G N 1.947 110.954 108.800 0.344 0.000 2.571 133 G HA2 0.504 4.464 3.960 0.000 0.000 0.304 133 G HA3 0.504 4.464 3.960 0.000 0.000 0.304 133 G C -2.050 172.972 174.900 0.204 0.000 1.314 133 G CA -1.265 43.964 45.100 0.214 0.000 0.975 133 G HN 0.469 nan 8.290 nan 0.000 0.485 134 L N 1.531 122.844 121.223 0.149 0.000 2.530 134 L HA 0.260 4.600 4.340 0.000 0.000 0.273 134 L C 1.328 178.259 176.870 0.102 0.000 1.141 134 L CA 1.169 56.083 54.840 0.122 0.000 0.905 134 L CB -0.552 41.563 42.059 0.095 0.000 1.202 134 L HN 1.016 nan 8.230 nan 0.000 0.473 135 E N 0.904 121.166 120.200 0.103 0.000 5.003 135 E HA -0.290 4.060 4.350 0.000 0.000 0.166 135 E C 0.203 176.855 176.600 0.087 0.000 1.244 135 E CA 1.886 58.336 56.400 0.084 0.000 2.281 135 E CB -1.070 28.666 29.700 0.060 0.000 1.825 135 E HN 0.831 nan 8.360 nan 0.000 0.420 136 T N -1.060 113.545 114.554 0.085 0.000 2.908 136 T HA 0.709 5.059 4.350 0.000 0.000 0.290 136 T C 0.173 174.919 174.700 0.078 0.000 1.034 136 T CA -0.830 61.313 62.100 0.071 0.000 1.010 136 T CB 1.788 70.686 68.868 0.050 0.000 1.068 136 T HN 0.147 nan 8.240 nan 0.000 0.481 137 I N 2.643 123.244 120.570 0.052 0.000 2.618 137 I HA 0.251 4.421 4.170 0.000 0.000 0.284 137 I C -1.957 174.174 176.117 0.023 0.000 1.146 137 I CA -1.747 59.569 61.300 0.027 0.000 1.425 137 I CB -0.168 37.822 38.000 -0.016 0.000 1.383 137 I HN 0.478 nan 8.210 nan 0.000 0.562 138 P HA 0.031 nan 4.420 nan 0.000 0.265 138 P C 0.324 177.631 177.300 0.012 0.000 1.187 138 P CA -0.054 63.063 63.100 0.028 0.000 0.766 138 P CB 0.370 32.092 31.700 0.036 0.000 0.820 139 G N 3.481 112.291 108.800 0.017 0.000 2.684 139 G HA2 0.178 4.138 3.960 0.000 0.000 0.255 139 G HA3 0.178 4.138 3.960 0.000 0.000 0.255 139 G C -1.508 173.397 174.900 0.008 0.000 1.219 139 G CA -0.873 44.233 45.100 0.010 0.000 0.901 139 G HN 0.356 nan 8.290 nan 0.000 0.548 140 P HA -0.019 nan 4.420 nan 0.000 0.237 140 P C 0.563 177.872 177.300 0.014 0.000 1.178 140 P CA 1.150 64.253 63.100 0.006 0.000 0.766 140 P CB 0.047 31.749 31.700 0.003 0.000 0.876 141 D N -0.450 119.959 120.400 0.016 0.000 2.347 141 D HA 0.104 4.744 4.640 0.000 0.000 0.213 141 D C 0.831 177.145 176.300 0.024 0.000 0.985 141 D CA -0.206 53.805 54.000 0.019 0.000 0.879 141 D CB -0.528 40.282 40.800 0.016 0.000 0.919 141 D HN 0.048 nan 8.370 nan 0.000 0.526 142 A N 0.923 123.759 122.820 0.027 0.000 2.561 142 A HA 0.001 4.322 4.320 0.000 0.000 0.234 142 A C 1.307 178.916 177.584 0.041 0.000 1.055 142 A CA -0.122 51.937 52.037 0.036 0.000 0.756 142 A CB 0.381 19.405 19.000 0.041 0.000 0.986 142 A HN 0.148 nan 8.150 nan 0.000 0.505 143 K N 1.418 121.843 120.400 0.041 0.000 2.057 143 K HA -0.148 4.172 4.320 0.000 0.000 0.207 143 K C 1.859 178.493 176.600 0.058 0.000 1.049 143 K CA 1.661 57.972 56.287 0.039 0.000 0.931 143 K CB -0.515 32.002 32.500 0.028 0.000 0.714 143 K HN 0.661 nan 8.250 nan 0.000 0.440 144 V N 1.242 121.204 119.914 0.079 0.000 2.287 144 V HA -0.271 3.849 4.120 0.000 0.000 0.248 144 V C 2.231 178.404 176.094 0.130 0.000 1.053 144 V CA 1.700 64.072 62.300 0.120 0.000 1.027 144 V CB -0.771 31.155 31.823 0.173 0.000 0.646 144 V HN 0.269 nan 8.190 nan 0.000 0.447 145 R N 0.774 121.333 120.500 0.097 0.000 2.096 145 R HA -0.090 4.250 4.340 0.000 0.000 0.235 145 R C 2.497 178.844 176.300 0.078 0.000 1.127 145 R CA 1.571 57.716 56.100 0.075 0.000 0.968 145 R CB -0.760 29.564 30.300 0.041 0.000 0.861 145 R HN 0.635 nan 8.270 nan 0.000 0.440 146 G N 0.361 109.206 108.800 0.074 0.000 2.408 146 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 146 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 146 G C 1.533 176.500 174.900 0.111 0.000 1.156 146 G CA 0.527 45.674 45.100 0.078 0.000 0.793 146 G HN 0.364 nan 8.290 nan 0.000 0.535 147 A N 0.661 123.547 122.820 0.109 0.000 1.972 147 A HA 0.100 4.420 4.320 0.000 0.000 0.219 147 A C 2.326 180.033 177.584 0.206 0.000 1.169 147 A CA 1.054 53.175 52.037 0.139 0.000 0.635 147 A CB -0.367 18.693 19.000 0.100 0.000 0.810 147 A HN 0.340 nan 8.150 nan 0.000 0.446 148 L N -0.020 121.306 121.223 0.171 0.000 2.275 148 L HA -0.100 4.240 4.340 0.000 0.000 0.215 148 L C 2.469 179.421 176.870 0.136 0.000 1.119 148 L CA 1.542 56.479 54.840 0.162 0.000 0.790 148 L CB -0.315 41.840 42.059 0.160 0.000 0.919 148 L HN 0.617 nan 8.230 nan 0.000 0.443 149 T N -4.795 109.845 114.554 0.144 0.000 3.107 149 T HA -0.134 4.216 4.350 0.000 0.000 0.249 149 T C 1.429 176.232 174.700 0.173 0.000 1.096 149 T CA -0.366 61.806 62.100 0.120 0.000 1.012 149 T CB -0.275 68.649 68.868 0.093 0.000 0.977 149 T HN 0.524 nan 8.240 nan 0.000 0.527 150 W N 2.711 124.029 121.300 0.031 0.000 2.407 150 W HA 0.033 4.693 4.660 0.000 0.000 0.305 150 W C -1.850 174.691 176.519 0.036 0.000 1.196 150 W CA 0.317 57.682 57.345 0.033 0.000 1.311 150 W CB -1.045 28.436 29.460 0.035 0.000 1.135 150 W HN 0.237 nan 8.180 nan 0.000 0.514 151 P HA -0.202 nan 4.420 nan 0.000 0.217 151 P C 2.062 179.156 177.300 -0.343 0.000 1.148 151 P CA 2.457 65.272 63.100 -0.475 0.000 0.828 151 P CB -0.340 31.238 31.700 -0.204 0.000 0.783 152 S N -1.474 114.118 115.700 -0.181 0.000 2.406 152 S HA -0.088 4.382 4.470 0.000 0.000 0.228 152 S C 1.689 176.214 174.600 -0.124 0.000 1.020 152 S CA 0.589 58.718 58.200 -0.118 0.000 0.965 152 S CB -0.787 62.383 63.200 -0.050 0.000 0.798 152 S HN -0.035 nan 8.310 nan 0.000 0.488 153 L N 1.598 122.747 121.223 -0.124 0.000 2.095 153 L HA 0.261 4.601 4.340 0.000 0.000 0.204 153 L C 2.492 179.253 176.870 -0.182 0.000 1.080 153 L CA 1.736 56.534 54.840 -0.070 0.000 0.759 153 L CB -1.002 41.116 42.059 0.098 0.000 0.914 153 L HN 0.288 nan 8.230 nan 0.000 0.439 154 A N -0.358 122.162 122.820 -0.499 0.000 1.948 154 A HA -0.218 4.102 4.320 0.000 0.000 0.220 154 A C 2.435 179.905 177.584 -0.191 0.000 1.177 154 A CA 1.917 53.632 52.037 -0.537 0.000 0.636 154 A CB -1.136 17.168 19.000 -1.161 0.000 0.815 154 A HN 0.553 nan 8.150 nan 0.000 0.449 155 A N -0.433 122.267 122.820 -0.200 0.000 1.902 155 A HA 0.173 4.494 4.320 0.000 0.000 0.217 155 A C 2.472 180.014 177.584 -0.071 0.000 1.181 155 A CA 2.125 54.097 52.037 -0.109 0.000 0.623 155 A CB -0.859 18.077 19.000 -0.107 0.000 0.818 155 A HN 1.025 nan 8.150 nan 0.000 0.443 156 A N -0.202 122.568 122.820 -0.083 0.000 1.874 156 A HA 0.083 4.403 4.320 0.000 0.000 0.214 156 A C 2.106 179.638 177.584 -0.086 0.000 1.189 156 A CA 1.182 53.179 52.037 -0.066 0.000 0.615 156 A CB -0.529 18.438 19.000 -0.054 0.000 0.830 156 A HN 0.445 nan 8.150 nan 0.000 0.443 157 I N -0.627 119.860 120.570 -0.138 0.000 2.163 157 I HA -0.243 3.927 4.170 0.000 0.000 0.243 157 I C 1.777 177.677 176.117 -0.362 0.000 1.085 157 I CA 1.258 62.400 61.300 -0.263 0.000 1.347 157 I CB -0.528 37.263 38.000 -0.348 0.000 1.044 157 I HN 0.403 nan 8.210 nan 0.000 0.408 158 H N 0.746 119.802 119.070 -0.024 0.000 2.526 158 H HA 0.366 4.923 4.556 0.000 0.000 0.274 158 H C 0.789 176.104 175.328 -0.021 0.000 0.999 158 H CA 0.139 56.177 56.048 -0.016 0.000 1.157 158 H CB -0.195 29.556 29.762 -0.018 0.000 1.407 158 H HN 0.235 nan 8.280 nan 0.000 0.568 159 A N 1.441 124.276 122.820 0.025 0.000 2.407 159 A HA 0.118 4.438 4.320 0.000 0.000 0.248 159 A C 0.689 178.280 177.584 0.012 0.000 1.082 159 A CA -0.466 51.578 52.037 0.012 0.000 0.785 159 A CB 0.619 19.612 19.000 -0.010 0.000 1.020 159 A HN 0.156 nan 8.150 nan 0.000 0.489 160 Q N 0.593 120.400 119.800 0.013 0.000 2.364 160 Q HA 0.187 4.527 4.340 0.000 0.000 0.267 160 Q C -0.152 175.850 176.000 0.004 0.000 0.999 160 Q CA 0.053 55.862 55.803 0.012 0.000 0.886 160 Q CB 0.989 29.733 28.738 0.011 0.000 1.243 160 Q HN 0.478 nan 8.270 nan 0.000 0.415 161 V N 5.754 125.670 119.914 0.004 0.000 2.521 161 V HA 0.096 4.216 4.120 0.000 0.000 0.286 161 V C -1.322 174.773 176.094 0.001 0.000 1.034 161 V CA -0.875 61.426 62.300 0.000 0.000 1.045 161 V CB 0.157 31.981 31.823 0.001 0.000 0.974 161 V HN 0.745 nan 8.190 nan 0.000 0.480 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 162 P CB 0.000 31.699 31.700 -0.002 0.000 0.726