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 2apl_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSTEKKELSH FRLKLETYLN EHFPEXSGNN PFITARSDEA LTAYCDAVAQ DATA SEQUENCE GFSHPEAESX ASEVLYQGLH FSRYDTLVSV LEREFEQELP SPLPERLAPI DATA SEQUENCE LLKNKAIQSV FAKYDLTDDF EASPEYEHLY TELTGTIVLL IESNHLPTI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.303 56.287 0.026 0.000 0.838 2 K CB 0.000 32.512 32.500 0.020 0.000 1.064 3 S N 0.627 116.330 115.700 0.005 0.000 2.362 3 S HA -0.080 4.391 4.470 0.001 0.000 0.221 3 S C 2.177 176.766 174.600 -0.018 0.000 1.032 3 S CA 2.410 60.604 58.200 -0.009 0.000 0.973 3 S CB -0.242 62.950 63.200 -0.014 0.000 0.849 3 S HN 0.629 nan 8.310 nan 0.000 0.465 4 T N 2.411 116.960 114.554 -0.009 0.000 2.665 4 T HA -0.148 4.202 4.350 0.001 0.000 0.268 4 T C 1.603 176.292 174.700 -0.019 0.000 1.035 4 T CA 1.886 63.977 62.100 -0.015 0.000 1.151 4 T CB -0.511 68.383 68.868 0.043 0.000 0.862 4 T HN 0.574 nan 8.240 nan 0.000 0.438 5 E N 0.499 120.714 120.200 0.025 0.000 2.110 5 E HA -0.117 4.234 4.350 0.001 0.000 0.193 5 E C 2.313 178.914 176.600 0.002 0.000 0.988 5 E CA 0.778 57.200 56.400 0.037 0.000 0.804 5 E CB -0.089 29.651 29.700 0.066 0.000 0.745 5 E HN 0.417 nan 8.360 nan 0.000 0.458 6 K N 1.647 122.041 120.400 -0.009 0.000 2.057 6 K HA -0.191 4.129 4.320 0.001 0.000 0.206 6 K C 2.156 178.727 176.600 -0.047 0.000 1.050 6 K CA 1.252 57.528 56.287 -0.019 0.000 0.935 6 K CB 0.040 32.531 32.500 -0.015 0.000 0.715 6 K HN -0.106 nan 8.250 nan 0.000 0.439 7 K N 0.527 120.884 120.400 -0.070 0.000 2.025 7 K HA -0.137 4.184 4.320 0.001 0.000 0.207 7 K C 1.872 178.372 176.600 -0.166 0.000 1.049 7 K CA 1.463 57.688 56.287 -0.104 0.000 0.933 7 K CB 0.101 32.532 32.500 -0.115 0.000 0.714 7 K HN 0.088 nan 8.250 nan 0.000 0.438 8 E N 0.839 120.903 120.200 -0.226 0.000 2.072 8 E HA -0.183 4.167 4.350 0.001 0.000 0.191 8 E C 2.036 178.430 176.600 -0.343 0.000 0.985 8 E CA 0.774 56.913 56.400 -0.435 0.000 0.801 8 E CB -0.273 29.098 29.700 -0.547 0.000 0.750 8 E HN 0.264 nan 8.360 nan 0.000 0.452 9 L N 1.186 122.360 121.223 -0.081 0.000 2.017 9 L HA -0.126 4.214 4.340 0.001 0.000 0.208 9 L C 2.186 179.049 176.870 -0.012 0.000 1.073 9 L CA 1.734 56.601 54.840 0.045 0.000 0.745 9 L CB -0.610 41.476 42.059 0.045 0.000 0.894 9 L HN -0.092 nan 8.230 nan 0.000 0.432 10 S N -1.420 114.250 115.700 -0.049 0.000 2.382 10 S HA -0.257 4.213 4.470 0.001 0.000 0.228 10 S C 1.902 176.467 174.600 -0.058 0.000 1.027 10 S CA 1.361 59.537 58.200 -0.040 0.000 0.991 10 S CB -0.641 62.539 63.200 -0.034 0.000 0.823 10 S HN 0.768 nan 8.310 nan 0.000 0.469 11 H N 0.866 119.786 119.070 -0.250 0.000 2.326 11 H HA -0.022 4.534 4.556 0.001 0.000 0.301 11 H C 1.615 176.788 175.328 -0.259 0.000 1.081 11 H CA 1.698 57.558 56.048 -0.313 0.000 1.334 11 H CB -0.445 29.008 29.762 -0.515 0.000 1.385 11 H HN 0.343 nan 8.280 nan 0.000 0.504 12 F N 0.564 120.378 119.950 -0.228 0.000 2.146 12 F HA -0.007 4.521 4.527 0.001 0.000 0.298 12 F C 2.919 178.582 175.800 -0.228 0.000 1.096 12 F CA 1.396 59.218 58.000 -0.298 0.000 1.275 12 F CB -0.806 38.067 39.000 -0.212 0.000 1.008 12 F HN 0.135 nan 8.300 nan 0.000 0.480 13 R N 0.343 120.857 120.500 0.023 0.000 2.083 13 R HA -0.210 4.130 4.340 0.001 0.000 0.237 13 R C 2.240 178.531 176.300 -0.015 0.000 1.137 13 R CA 1.559 57.653 56.100 -0.010 0.000 0.951 13 R CB -0.743 29.552 30.300 -0.009 0.000 0.851 13 R HN 0.262 nan 8.270 nan 0.000 0.434 14 L N 1.541 122.743 121.223 -0.034 0.000 2.012 14 L HA -0.178 4.162 4.340 0.001 0.000 0.210 14 L C 1.890 178.763 176.870 0.005 0.000 1.073 14 L CA 1.914 56.745 54.840 -0.014 0.000 0.748 14 L CB -0.389 41.660 42.059 -0.016 0.000 0.891 14 L HN 0.124 nan 8.230 nan 0.000 0.431 15 K N -1.135 119.231 120.400 -0.056 0.000 2.103 15 K HA -0.204 4.116 4.320 0.001 0.000 0.207 15 K C 1.976 178.681 176.600 0.176 0.000 1.048 15 K CA 1.642 57.947 56.287 0.029 0.000 0.930 15 K CB -0.401 32.046 32.500 -0.088 0.000 0.716 15 K HN 0.245 nan 8.250 nan 0.000 0.444 16 L N 1.651 122.932 121.223 0.096 0.000 2.095 16 L HA -0.073 4.267 4.340 0.001 0.000 0.204 16 L C 1.782 178.788 176.870 0.226 0.000 1.080 16 L CA 1.652 56.596 54.840 0.174 0.000 0.759 16 L CB -0.230 41.838 42.059 0.015 0.000 0.914 16 L HN 0.099 nan 8.230 nan 0.000 0.439 17 E N -0.911 119.369 120.200 0.133 0.000 2.058 17 E HA -0.216 4.135 4.350 0.001 0.000 0.194 17 E C 1.910 178.593 176.600 0.138 0.000 0.997 17 E CA 1.945 58.417 56.400 0.120 0.000 0.801 17 E CB -0.243 29.497 29.700 0.067 0.000 0.746 17 E HN 0.518 nan 8.360 nan 0.000 0.450 18 T N 0.335 114.975 114.554 0.144 0.000 2.708 18 T HA -0.210 4.141 4.350 0.001 0.000 0.266 18 T C 1.611 176.418 174.700 0.179 0.000 1.037 18 T CA 1.374 63.551 62.100 0.130 0.000 1.146 18 T CB -0.474 68.467 68.868 0.123 0.000 0.865 18 T HN 0.263 nan 8.240 nan 0.000 0.435 19 Y N 1.644 122.055 120.300 0.185 0.000 2.145 19 Y HA -0.074 4.477 4.550 0.001 0.000 0.286 19 Y C 2.045 178.133 175.900 0.313 0.000 1.145 19 Y CA 1.175 59.443 58.100 0.279 0.000 1.148 19 Y CB -0.444 38.231 38.460 0.358 0.000 0.981 19 Y HN 0.120 nan 8.280 nan 0.000 0.507 20 L N -0.128 121.313 121.223 0.364 0.000 2.056 20 L HA -0.255 4.086 4.340 0.001 0.000 0.207 20 L C 2.125 179.043 176.870 0.079 0.000 1.078 20 L CA 1.293 56.301 54.840 0.281 0.000 0.749 20 L CB -0.733 41.487 42.059 0.268 0.000 0.901 20 L HN 0.232 nan 8.230 nan 0.000 0.433 21 N N 0.325 119.043 118.700 0.029 0.000 2.137 21 N HA -0.202 4.538 4.740 0.001 0.000 0.190 21 N C 1.738 177.136 175.510 -0.185 0.000 1.017 21 N CA 1.411 54.423 53.050 -0.063 0.000 0.859 21 N CB -0.122 38.343 38.487 -0.037 0.000 1.002 21 N HN 0.475 nan 8.380 nan 0.000 0.428 22 E N -1.154 118.895 120.200 -0.251 0.000 2.122 22 E HA -0.005 4.345 4.350 0.001 0.000 0.190 22 E C 1.049 177.266 176.600 -0.638 0.000 0.977 22 E CA 0.684 56.795 56.400 -0.482 0.000 0.820 22 E CB 0.136 29.427 29.700 -0.682 0.000 0.770 22 E HN 0.499 nan 8.360 nan 0.000 0.462 23 H N -2.016 116.840 119.070 -0.357 0.000 3.017 23 H HA 0.191 4.748 4.556 0.001 0.000 0.255 23 H C -0.071 174.795 175.328 -0.769 0.000 0.990 23 H CA 0.355 56.085 56.048 -0.529 0.000 1.205 23 H CB 0.806 30.103 29.762 -0.775 0.000 1.460 23 H HN 0.041 nan 8.280 nan 0.000 0.478 24 F N 1.707 121.546 119.950 -0.185 0.000 2.566 24 F HA 0.272 4.799 4.527 0.001 0.000 0.347 24 F C -1.833 173.841 175.800 -0.209 0.000 1.515 24 F CA -1.621 56.286 58.000 -0.155 0.000 1.103 24 F CB 1.393 40.362 39.000 -0.051 0.000 1.385 24 F HN -0.082 nan 8.300 nan 0.000 0.560 25 P HA -0.194 nan 4.420 nan 0.000 0.218 25 P C 0.632 177.868 177.300 -0.107 0.000 1.146 25 P CA 1.308 64.266 63.100 -0.235 0.000 0.813 25 P CB 0.134 31.577 31.700 -0.428 0.000 0.778 29 G N 1.666 110.490 108.800 0.040 0.000 3.393 29 G HA2 0.206 4.167 3.960 0.001 0.000 0.255 29 G HA3 0.206 4.167 3.960 0.001 0.000 0.255 29 G C 0.141 175.071 174.900 0.050 0.000 1.097 29 G CA -0.262 44.861 45.100 0.037 0.000 0.780 29 G HN 0.365 nan 8.290 nan 0.000 0.540 30 N N 1.608 120.354 118.700 0.076 0.000 2.605 30 N HA 0.018 4.758 4.740 0.001 0.000 0.258 30 N C 1.135 176.716 175.510 0.119 0.000 1.156 30 N CA -0.219 52.888 53.050 0.095 0.000 1.008 30 N CB 0.437 38.987 38.487 0.105 0.000 1.354 30 N HN 0.102 nan 8.380 nan 0.000 0.509 31 N N 4.478 123.222 118.700 0.074 0.000 2.069 31 N HA -0.050 4.690 4.740 0.001 0.000 0.191 31 N C -1.147 174.396 175.510 0.055 0.000 1.031 31 N CA 1.330 54.412 53.050 0.054 0.000 0.852 31 N CB -0.464 38.042 38.487 0.032 0.000 1.018 31 N HN 0.377 nan 8.380 nan 0.000 0.423 32 P HA -0.108 nan 4.420 nan 0.000 0.216 32 P C 1.210 178.568 177.300 0.096 0.000 1.153 32 P CA 0.927 64.067 63.100 0.066 0.000 0.858 32 P CB -0.165 31.578 31.700 0.072 0.000 0.789 33 F N -0.110 119.832 119.950 -0.013 0.000 2.128 33 F HA -0.073 4.454 4.527 0.001 0.000 0.295 33 F C 2.067 177.855 175.800 -0.020 0.000 1.100 33 F CA 1.156 59.143 58.000 -0.021 0.000 1.260 33 F CB -0.917 38.067 39.000 -0.027 0.000 1.009 33 F HN -0.264 nan 8.300 nan 0.000 0.476 34 I N -0.010 120.511 120.570 -0.081 0.000 2.163 34 I HA -0.365 3.805 4.170 0.001 0.000 0.243 34 I C 2.268 178.264 176.117 -0.202 0.000 1.085 34 I CA 1.943 63.132 61.300 -0.185 0.000 1.347 34 I CB -0.909 37.091 38.000 -0.000 0.000 1.044 34 I HN 0.167 nan 8.210 nan 0.000 0.408 35 T N 0.638 115.126 114.554 -0.111 0.000 2.652 35 T HA -0.206 4.144 4.350 0.001 0.000 0.267 35 T C 2.037 176.657 174.700 -0.134 0.000 1.039 35 T CA 1.635 63.681 62.100 -0.090 0.000 1.153 35 T CB -0.422 68.421 68.868 -0.043 0.000 0.863 35 T HN 0.496 nan 8.240 nan 0.000 0.428 36 A N 1.480 124.204 122.820 -0.159 0.000 1.898 36 A HA -0.053 4.268 4.320 0.001 0.000 0.216 36 A C 2.283 179.716 177.584 -0.251 0.000 1.181 36 A CA 1.801 53.743 52.037 -0.158 0.000 0.620 36 A CB -0.492 18.446 19.000 -0.103 0.000 0.819 36 A HN 0.298 nan 8.150 nan 0.000 0.442 37 R N 0.451 120.671 120.500 -0.468 0.000 2.092 37 R HA -0.016 4.325 4.340 0.001 0.000 0.231 37 R C 2.228 178.319 176.300 -0.348 0.000 1.119 37 R CA 2.065 57.856 56.100 -0.515 0.000 0.970 37 R CB -0.867 28.839 30.300 -0.991 0.000 0.864 37 R HN 0.424 nan 8.270 nan 0.000 0.440 38 S N 0.947 116.477 115.700 -0.283 0.000 2.368 38 S HA -0.125 4.345 4.470 0.001 0.000 0.225 38 S C 1.284 175.815 174.600 -0.115 0.000 1.030 38 S CA 1.531 59.635 58.200 -0.159 0.000 0.999 38 S CB -0.419 62.731 63.200 -0.083 0.000 0.844 38 S HN 0.392 nan 8.310 nan 0.000 0.459 39 D N 1.277 121.613 120.400 -0.107 0.000 2.104 39 D HA -0.111 4.530 4.640 0.001 0.000 0.194 39 D C 2.034 178.275 176.300 -0.098 0.000 0.994 39 D CA 1.124 55.081 54.000 -0.072 0.000 0.830 39 D CB -0.359 40.402 40.800 -0.064 0.000 0.959 39 D HN 0.533 nan 8.370 nan 0.000 0.452 40 E N 0.517 120.632 120.200 -0.142 0.000 2.058 40 E HA -0.161 4.189 4.350 0.001 0.000 0.194 40 E C 2.118 178.593 176.600 -0.209 0.000 0.997 40 E CA 1.127 57.437 56.400 -0.151 0.000 0.801 40 E CB -0.112 29.493 29.700 -0.158 0.000 0.746 40 E HN 0.222 nan 8.360 nan 0.000 0.450 41 A N 1.347 123.974 122.820 -0.323 0.000 1.877 41 A HA -0.184 4.136 4.320 0.001 0.000 0.216 41 A C 2.218 179.476 177.584 -0.543 0.000 1.186 41 A CA 1.197 52.892 52.037 -0.570 0.000 0.620 41 A CB -0.667 17.790 19.000 -0.906 0.000 0.822 41 A HN 0.234 nan 8.150 nan 0.000 0.443 42 L N -0.121 120.945 121.223 -0.261 0.000 2.013 42 L HA -0.180 4.161 4.340 0.001 0.000 0.212 42 L C 2.513 179.434 176.870 0.084 0.000 1.073 42 L CA 2.871 57.747 54.840 0.061 0.000 0.753 42 L CB -0.973 41.174 42.059 0.146 0.000 0.890 42 L HN 0.397 nan 8.230 nan 0.000 0.432 43 T N -0.137 114.419 114.554 0.002 0.000 2.720 43 T HA -0.222 4.128 4.350 0.001 0.000 0.268 43 T C 1.896 176.592 174.700 -0.005 0.000 1.037 43 T CA 1.461 63.566 62.100 0.007 0.000 1.144 43 T CB -0.626 68.227 68.868 -0.024 0.000 0.864 43 T HN 0.569 nan 8.240 nan 0.000 0.444 44 A N 0.454 123.235 122.820 -0.065 0.000 1.902 44 A HA -0.110 4.211 4.320 0.001 0.000 0.217 44 A C 2.084 179.640 177.584 -0.047 0.000 1.181 44 A CA 1.689 53.673 52.037 -0.089 0.000 0.623 44 A CB -1.059 17.843 19.000 -0.163 0.000 0.818 44 A HN 0.613 nan 8.150 nan 0.000 0.443 45 Y N 0.202 120.443 120.300 -0.098 0.000 2.114 45 Y HA -0.309 4.242 4.550 0.001 0.000 0.284 45 Y C 2.639 178.583 175.900 0.075 0.000 1.143 45 Y CA 1.906 60.025 58.100 0.033 0.000 1.135 45 Y CB -0.756 37.835 38.460 0.218 0.000 0.980 45 Y HN 0.376 nan 8.280 nan 0.000 0.499 46 C N 0.642 120.054 119.300 0.187 0.000 2.429 46 C HA -0.174 4.286 4.460 0.001 0.000 0.277 46 C C 2.368 177.359 174.990 0.002 0.000 1.262 46 C CA 1.186 60.266 59.018 0.103 0.000 1.733 46 C CB -1.091 26.745 27.740 0.160 0.000 2.010 46 C HN 0.617 nan 8.230 nan 0.000 0.483 47 D N 1.078 121.480 120.400 0.004 0.000 2.104 47 D HA -0.094 4.546 4.640 0.001 0.000 0.194 47 D C 2.327 178.640 176.300 0.023 0.000 0.994 47 D CA 1.840 55.844 54.000 0.007 0.000 0.830 47 D CB -0.614 40.186 40.800 0.000 0.000 0.959 47 D HN 0.484 nan 8.370 nan 0.000 0.452 48 A N 0.648 123.453 122.820 -0.026 0.000 1.865 48 A HA -0.168 4.152 4.320 0.001 0.000 0.217 48 A C 2.575 180.240 177.584 0.136 0.000 1.191 48 A CA 1.667 53.746 52.037 0.070 0.000 0.623 48 A CB -0.943 17.946 19.000 -0.185 0.000 0.826 48 A HN 0.141 nan 8.150 nan 0.000 0.444 49 V N 0.024 119.880 119.914 -0.096 0.000 2.282 49 V HA -0.333 3.787 4.120 0.001 0.000 0.249 49 V C 3.053 179.144 176.094 -0.004 0.000 1.057 49 V CA 2.227 64.481 62.300 -0.078 0.000 1.032 49 V CB -1.378 30.336 31.823 -0.183 0.000 0.645 49 V HN 0.644 nan 8.190 nan 0.000 0.447 50 A N -1.108 121.714 122.820 0.003 0.000 1.978 50 A HA -0.276 4.044 4.320 0.001 0.000 0.220 50 A C 2.100 179.691 177.584 0.011 0.000 1.170 50 A CA 1.919 53.963 52.037 0.012 0.000 0.636 50 A CB -0.424 18.586 19.000 0.018 0.000 0.810 50 A HN 0.677 nan 8.150 nan 0.000 0.448 51 Q N -2.222 117.603 119.800 0.042 0.000 2.360 51 Q HA 0.306 4.647 4.340 0.001 0.000 0.202 51 Q C 1.036 176.960 176.000 -0.127 0.000 0.915 51 Q CA 0.414 56.221 55.803 0.006 0.000 0.943 51 Q CB 0.404 29.207 28.738 0.108 0.000 1.064 51 Q HN 0.841 nan 8.270 nan 0.000 0.511 52 G N -0.137 108.598 108.800 -0.109 0.000 2.192 52 G HA2 -0.203 3.757 3.960 0.001 0.000 0.193 52 G HA3 -0.203 3.757 3.960 0.001 0.000 0.193 52 G C -0.190 174.579 174.900 -0.219 0.000 0.999 52 G CA -0.717 44.270 45.100 -0.188 0.000 0.659 52 G HN 0.186 nan 8.290 nan 0.000 0.503 53 F N 2.647 122.568 119.950 -0.047 0.000 2.410 53 F HA 0.550 5.077 4.527 0.000 0.000 0.334 53 F C 1.556 177.331 175.800 -0.041 0.000 1.134 53 F CA 0.293 58.266 58.000 -0.045 0.000 1.227 53 F CB 1.010 39.973 39.000 -0.062 0.000 1.194 53 F HN 0.248 nan 8.300 nan 0.000 0.571 54 S N 0.289 116.096 115.700 0.177 0.000 2.608 54 S HA 0.055 4.526 4.470 0.001 0.000 0.261 54 S C 1.131 175.807 174.600 0.126 0.000 1.314 54 S CA -0.221 58.053 58.200 0.123 0.000 0.992 54 S CB 0.552 63.818 63.200 0.110 0.000 0.935 54 S HN 0.807 nan 8.310 nan 0.000 0.564 55 H N 1.964 121.075 119.070 0.069 0.000 2.319 55 H HA 0.009 4.565 4.556 0.001 0.000 0.297 55 H C -1.231 174.202 175.328 0.176 0.000 1.097 55 H CA 2.668 58.795 56.048 0.131 0.000 1.285 55 H CB -1.422 28.431 29.762 0.152 0.000 1.368 55 H HN 0.506 nan 8.280 nan 0.000 0.495 56 P HA -0.095 nan 4.420 nan 0.000 0.217 56 P C 1.126 178.408 177.300 -0.030 0.000 1.150 56 P CA 1.829 64.867 63.100 -0.102 0.000 0.832 56 P CB 0.029 31.733 31.700 0.006 0.000 0.787 57 E N -0.112 120.099 120.200 0.018 0.000 2.077 57 E HA -0.145 4.205 4.350 0.001 0.000 0.193 57 E C 2.152 178.718 176.600 -0.057 0.000 0.989 57 E CA 1.307 57.715 56.400 0.013 0.000 0.800 57 E CB -0.607 29.162 29.700 0.116 0.000 0.746 57 E HN 0.148 nan 8.360 nan 0.000 0.452 58 A N 1.280 124.068 122.820 -0.053 0.000 1.902 58 A HA -0.244 4.076 4.320 0.001 0.000 0.217 58 A C 2.015 179.679 177.584 0.132 0.000 1.181 58 A CA 1.540 53.509 52.037 -0.114 0.000 0.623 58 A CB -0.409 18.334 19.000 -0.428 0.000 0.818 58 A HN 0.177 nan 8.150 nan 0.000 0.443 59 E N -0.034 120.311 120.200 0.241 0.000 2.110 59 E HA -0.074 4.276 4.350 0.001 0.000 0.193 59 E C 1.361 178.081 176.600 0.199 0.000 0.988 59 E CA 0.660 57.270 56.400 0.349 0.000 0.804 59 E CB -0.042 29.724 29.700 0.110 0.000 0.745 59 E HN 0.545 nan 8.360 nan 0.000 0.458 63 S N 0.926 116.499 115.700 -0.211 0.000 2.382 63 S HA -0.123 4.347 4.470 0.001 0.000 0.228 63 S C 1.657 176.128 174.600 -0.215 0.000 1.027 63 S CA 1.455 59.509 58.200 -0.243 0.000 0.991 63 S CB -0.255 62.941 63.200 -0.008 0.000 0.823 63 S HN 0.623 nan 8.310 nan 0.000 0.469 64 E N 0.887 121.044 120.200 -0.072 0.000 2.110 64 E HA -0.090 4.260 4.350 0.001 0.000 0.193 64 E C 2.214 178.789 176.600 -0.040 0.000 0.988 64 E CA 0.929 57.339 56.400 0.016 0.000 0.804 64 E CB -0.413 29.289 29.700 0.004 0.000 0.745 64 E HN 0.343 nan 8.360 nan 0.000 0.458 65 V N 1.773 121.600 119.914 -0.146 0.000 2.295 65 V HA -0.251 3.870 4.120 0.001 0.000 0.246 65 V C 2.490 178.455 176.094 -0.214 0.000 1.049 65 V CA 1.416 63.613 62.300 -0.170 0.000 1.024 65 V CB -0.521 31.169 31.823 -0.222 0.000 0.648 65 V HN 0.150 nan 8.190 nan 0.000 0.447 66 L N -0.735 120.264 121.223 -0.373 0.000 2.043 66 L HA -0.218 4.123 4.340 0.001 0.000 0.212 66 L C 2.130 178.801 176.870 -0.331 0.000 1.075 66 L CA 2.246 56.798 54.840 -0.481 0.000 0.752 66 L CB -0.560 41.033 42.059 -0.776 0.000 0.891 66 L HN 0.415 nan 8.230 nan 0.000 0.432 67 Y N -1.471 118.752 120.300 -0.128 0.000 2.457 67 Y HA 0.222 4.772 4.550 0.001 0.000 0.263 67 Y C 0.997 176.954 175.900 0.094 0.000 1.164 67 Y CA -0.673 57.339 58.100 -0.148 0.000 1.274 67 Y CB -0.853 37.398 38.460 -0.349 0.000 1.097 67 Y HN 0.282 nan 8.280 nan 0.000 0.523 68 Q N 1.159 121.083 119.800 0.206 0.000 2.308 68 Q HA 0.223 4.563 4.340 0.001 0.000 0.313 68 Q C 1.369 177.473 176.000 0.174 0.000 1.075 68 Q CA 1.358 57.256 55.803 0.158 0.000 0.995 68 Q CB 0.164 28.933 28.738 0.053 0.000 1.107 68 Q HN 0.600 nan 8.270 nan 0.000 0.380 69 G N 3.404 112.304 108.800 0.166 0.000 2.189 69 G HA2 -0.264 3.696 3.960 0.001 0.000 0.267 69 G HA3 -0.264 3.696 3.960 0.001 0.000 0.267 69 G C 0.279 175.297 174.900 0.196 0.000 0.975 69 G CA 0.518 45.706 45.100 0.148 0.000 0.644 69 G HN 0.625 nan 8.290 nan 0.000 0.537 70 L N 0.141 121.543 121.223 0.298 0.000 2.910 70 L HA 0.336 4.677 4.340 0.001 0.000 0.252 70 L C 1.908 179.118 176.870 0.566 0.000 1.195 70 L CA -0.391 54.607 54.840 0.265 0.000 1.003 70 L CB -0.159 41.972 42.059 0.120 0.000 1.328 70 L HN 0.315 nan 8.230 nan 0.000 0.540 71 H N -0.460 118.801 119.070 0.318 0.000 2.428 71 H HA -0.022 4.534 4.556 0.001 0.000 0.296 71 H C 0.318 175.820 175.328 0.289 0.000 1.062 71 H CA 0.616 56.828 56.048 0.273 0.000 1.350 71 H CB 0.468 30.335 29.762 0.175 0.000 1.403 71 H HN 0.175 nan 8.280 nan 0.000 0.533 72 F N 1.717 121.888 119.950 0.369 0.000 2.410 72 F HA 0.264 4.792 4.527 0.001 0.000 0.349 72 F C -0.048 175.904 175.800 0.252 0.000 1.117 72 F CA -0.639 57.520 58.000 0.264 0.000 1.104 72 F CB 1.371 40.520 39.000 0.248 0.000 1.122 72 F HN -0.251 nan 8.300 nan 0.000 0.483 73 S N 6.477 121.728 115.700 -0.749 0.000 2.640 73 S HA 0.387 4.857 4.470 0.001 0.000 0.320 73 S C 0.933 175.084 174.600 -0.749 0.000 1.097 73 S CA -0.750 57.004 58.200 -0.744 0.000 1.092 73 S CB 0.841 63.515 63.200 -0.877 0.000 0.988 73 S HN 0.906 nan 8.310 nan 0.000 0.470 74 R N 2.509 122.753 120.500 -0.426 0.000 2.091 74 R HA -0.139 4.202 4.340 0.001 0.000 0.238 74 R C 1.646 177.825 176.300 -0.201 0.000 1.136 74 R CA 2.064 57.904 56.100 -0.432 0.000 0.959 74 R CB -0.588 29.190 30.300 -0.870 0.000 0.856 74 R HN 0.846 nan 8.270 nan 0.000 0.437 75 Y N 2.391 122.502 120.300 -0.316 0.000 2.081 75 Y HA -0.302 4.248 4.550 0.001 0.000 0.280 75 Y C 1.755 177.549 175.900 -0.177 0.000 1.163 75 Y CA 1.957 59.926 58.100 -0.217 0.000 1.135 75 Y CB -0.319 37.986 38.460 -0.258 0.000 0.970 75 Y HN 0.008 nan 8.280 nan 0.000 0.498 76 D N -0.686 119.564 120.400 -0.251 0.000 2.149 76 D HA -0.165 4.476 4.640 0.001 0.000 0.198 76 D C 2.166 178.353 176.300 -0.187 0.000 0.990 76 D CA 2.009 55.856 54.000 -0.255 0.000 0.839 76 D CB -0.552 40.148 40.800 -0.167 0.000 0.948 76 D HN 0.423 nan 8.370 nan 0.000 0.460 77 T N 0.793 115.275 114.554 -0.121 0.000 2.746 77 T HA -0.061 4.290 4.350 0.001 0.000 0.267 77 T C 2.207 176.954 174.700 0.078 0.000 1.039 77 T CA 0.548 62.713 62.100 0.108 0.000 1.142 77 T CB -0.232 68.842 68.868 0.343 0.000 0.866 77 T HN 0.121 nan 8.240 nan 0.000 0.444 78 L N 0.579 121.823 121.223 0.034 0.000 2.056 78 L HA -0.074 4.267 4.340 0.001 0.000 0.207 78 L C 2.675 179.470 176.870 -0.124 0.000 1.078 78 L CA 0.822 55.645 54.840 -0.027 0.000 0.749 78 L CB -0.671 41.385 42.059 -0.007 0.000 0.901 78 L HN 0.128 nan 8.230 nan 0.000 0.433 79 V N -0.894 118.864 119.914 -0.260 0.000 2.287 79 V HA -0.330 3.791 4.120 0.001 0.000 0.248 79 V C 2.728 178.765 176.094 -0.094 0.000 1.053 79 V CA 2.139 64.287 62.300 -0.253 0.000 1.027 79 V CB -0.392 31.171 31.823 -0.434 0.000 0.646 79 V HN 0.501 nan 8.190 nan 0.000 0.447 80 S N -0.606 115.070 115.700 -0.040 0.000 2.356 80 S HA -0.170 4.300 4.470 0.001 0.000 0.223 80 S C 2.020 176.687 174.600 0.112 0.000 1.032 80 S CA 1.882 60.124 58.200 0.071 0.000 1.005 80 S CB -0.223 63.069 63.200 0.154 0.000 0.867 80 S HN 0.304 nan 8.310 nan 0.000 0.449 81 V N 2.218 122.152 119.914 0.033 0.000 2.252 81 V HA -0.201 3.919 4.120 0.001 0.000 0.249 81 V C 2.463 178.613 176.094 0.094 0.000 1.056 81 V CA 2.183 64.417 62.300 -0.109 0.000 1.022 81 V CB -0.763 30.884 31.823 -0.294 0.000 0.641 81 V HN 0.495 nan 8.190 nan 0.000 0.445 82 L N -0.477 120.808 121.223 0.104 0.000 2.083 82 L HA -0.196 4.145 4.340 0.001 0.000 0.209 82 L C 2.550 179.510 176.870 0.150 0.000 1.083 82 L CA 1.726 56.674 54.840 0.180 0.000 0.752 82 L CB -0.654 41.419 42.059 0.024 0.000 0.899 82 L HN 0.408 nan 8.230 nan 0.000 0.433 83 E N -0.199 120.045 120.200 0.074 0.000 2.107 83 E HA -0.154 4.196 4.350 0.001 0.000 0.191 83 E C 2.342 178.974 176.600 0.054 0.000 0.982 83 E CA 0.782 57.214 56.400 0.054 0.000 0.809 83 E CB 0.010 29.728 29.700 0.030 0.000 0.756 83 E HN 0.429 nan 8.360 nan 0.000 0.459 84 R N 0.245 120.789 120.500 0.073 0.000 2.127 84 R HA -0.014 4.326 4.340 0.001 0.000 0.217 84 R C 1.636 177.928 176.300 -0.015 0.000 1.074 84 R CA 0.797 56.935 56.100 0.063 0.000 0.991 84 R CB 0.294 30.690 30.300 0.160 0.000 0.895 84 R HN 0.053 nan 8.270 nan 0.000 0.450 85 E N -1.081 119.063 120.200 -0.093 0.000 2.434 85 E HA 0.075 4.426 4.350 0.001 0.000 0.207 85 E C 0.209 176.387 176.600 -0.703 0.000 0.929 85 E CA 0.476 56.629 56.400 -0.413 0.000 1.001 85 E CB 0.567 29.918 29.700 -0.581 0.000 1.016 85 E HN 0.208 nan 8.360 nan 0.000 0.502 86 F N 0.815 120.753 119.950 -0.020 0.000 2.814 86 F HA 0.255 4.782 4.527 0.001 0.000 0.326 86 F C 1.765 177.555 175.800 -0.016 0.000 1.159 86 F CA -0.438 57.549 58.000 -0.023 0.000 1.234 86 F CB 0.725 39.703 39.000 -0.036 0.000 1.016 86 F HN -0.137 nan 8.300 nan 0.000 0.510 87 E N 0.750 120.992 120.200 0.070 0.000 2.077 87 E HA -0.213 4.137 4.350 0.001 0.000 0.193 87 E C 1.644 178.272 176.600 0.045 0.000 0.989 87 E CA 1.505 57.936 56.400 0.051 0.000 0.800 87 E CB 0.180 29.892 29.700 0.019 0.000 0.746 87 E HN 0.561 nan 8.360 nan 0.000 0.452 88 Q N -0.282 119.539 119.800 0.035 0.000 2.079 88 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 88 Q C 1.818 177.848 176.000 0.051 0.000 0.974 88 Q CA 1.629 57.451 55.803 0.032 0.000 0.840 88 Q CB 0.058 28.806 28.738 0.016 0.000 0.898 88 Q HN 0.249 nan 8.270 nan 0.000 0.430 89 E N -0.302 119.950 120.200 0.088 0.000 2.318 89 E HA 0.047 4.397 4.350 0.001 0.000 0.193 89 E C 0.037 176.678 176.600 0.069 0.000 0.998 89 E CA 0.518 56.972 56.400 0.089 0.000 0.859 89 E CB 0.489 30.274 29.700 0.143 0.000 0.812 89 E HN 0.148 nan 8.360 nan 0.000 0.492 90 L N 1.304 122.577 121.223 0.083 0.000 2.511 90 L HA 0.388 4.728 4.340 0.001 0.000 0.252 90 L C -2.605 174.292 176.870 0.045 0.000 1.542 90 L CA -1.710 53.159 54.840 0.048 0.000 0.822 90 L CB 1.009 43.083 42.059 0.026 0.000 1.050 90 L HN -0.131 nan 8.230 nan 0.000 0.516 91 P HA 0.080 nan 4.420 nan 0.000 0.276 91 P C 0.290 177.599 177.300 0.016 0.000 1.252 91 P CA -0.131 62.985 63.100 0.026 0.000 0.802 91 P CB 1.140 32.852 31.700 0.020 0.000 1.035 92 S N 1.360 117.068 115.700 0.013 0.000 2.573 92 S HA 0.016 4.486 4.470 0.001 0.000 0.297 92 S C -1.310 173.294 174.600 0.006 0.000 1.280 92 S CA -0.557 57.648 58.200 0.007 0.000 1.061 92 S CB -0.898 62.306 63.200 0.006 0.000 0.812 92 S HN 0.296 nan 8.310 nan 0.000 0.500 93 P HA 0.223 nan 4.420 nan 0.000 0.257 93 P C 1.045 178.346 177.300 0.003 0.000 1.325 93 P CA -0.028 63.075 63.100 0.004 0.000 0.850 93 P CB 0.048 31.752 31.700 0.005 0.000 1.324 94 L N 0.262 121.486 121.223 0.001 0.000 2.043 94 L HA -0.153 4.187 4.340 0.001 0.000 0.212 94 L C -0.392 176.469 176.870 -0.015 0.000 1.075 94 L CA 2.039 56.876 54.840 -0.006 0.000 0.752 94 L CB -2.173 39.882 42.059 -0.008 0.000 0.891 94 L HN 0.088 nan 8.230 nan 0.000 0.432 95 P HA -0.207 nan 4.420 nan 0.000 0.215 95 P C 1.210 178.475 177.300 -0.059 0.000 1.157 95 P CA 1.481 64.555 63.100 -0.045 0.000 0.874 95 P CB -0.030 31.646 31.700 -0.041 0.000 0.790 96 E N -0.598 119.588 120.200 -0.022 0.000 2.153 96 E HA -0.139 4.211 4.350 0.001 0.000 0.194 96 E C 2.141 178.786 176.600 0.075 0.000 0.988 96 E CA 0.795 57.219 56.400 0.040 0.000 0.811 96 E CB -0.436 29.302 29.700 0.063 0.000 0.746 96 E HN 0.251 nan 8.360 nan 0.000 0.466 97 R N 0.256 120.776 120.500 0.034 0.000 2.127 97 R HA 0.086 4.426 4.340 0.001 0.000 0.217 97 R C 2.274 178.590 176.300 0.026 0.000 1.074 97 R CA 0.568 56.688 56.100 0.032 0.000 0.991 97 R CB -0.025 30.284 30.300 0.015 0.000 0.895 97 R HN 0.184 nan 8.270 nan 0.000 0.450 98 L N -0.148 121.077 121.223 0.004 0.000 2.209 98 L HA 0.032 4.372 4.340 0.001 0.000 0.207 98 L C 2.482 179.352 176.870 0.000 0.000 1.094 98 L CA 0.490 55.324 54.840 -0.010 0.000 0.790 98 L CB -0.283 41.750 42.059 -0.043 0.000 0.932 98 L HN 0.179 nan 8.230 nan 0.000 0.447 99 A N 1.061 123.877 122.820 -0.007 0.000 1.883 99 A HA -0.150 4.170 4.320 0.001 0.000 0.217 99 A C -0.227 177.416 177.584 0.098 0.000 1.186 99 A CA 1.766 53.791 52.037 -0.020 0.000 0.624 99 A CB -1.823 17.034 19.000 -0.238 0.000 0.822 99 A HN 0.273 nan 8.150 nan 0.000 0.444 100 P HA -0.108 nan 4.420 nan 0.000 0.218 100 P C 1.003 178.349 177.300 0.076 0.000 1.149 100 P CA 0.854 64.038 63.100 0.140 0.000 0.817 100 P CB -0.100 31.661 31.700 0.101 0.000 0.785 101 I N -1.441 119.161 120.570 0.054 0.000 2.286 101 I HA -0.129 4.041 4.170 0.001 0.000 0.245 101 I C 2.374 178.513 176.117 0.036 0.000 1.104 101 I CA 1.146 62.467 61.300 0.034 0.000 1.397 101 I CB -1.375 36.636 38.000 0.018 0.000 1.072 101 I HN -0.157 nan 8.210 nan 0.000 0.417 102 L N -0.600 120.643 121.223 0.033 0.000 2.079 102 L HA -0.219 4.122 4.340 0.001 0.000 0.210 102 L C 2.415 179.338 176.870 0.087 0.000 1.081 102 L CA 0.790 55.654 54.840 0.040 0.000 0.752 102 L CB -0.552 41.517 42.059 0.017 0.000 0.896 102 L HN 0.250 nan 8.230 nan 0.000 0.433 103 L N 0.057 121.340 121.223 0.099 0.000 2.187 103 L HA -0.207 4.134 4.340 0.001 0.000 0.213 103 L C 2.079 178.998 176.870 0.082 0.000 1.100 103 L CA 1.804 56.707 54.840 0.106 0.000 0.765 103 L CB -0.509 41.598 42.059 0.079 0.000 0.904 103 L HN 0.155 nan 8.230 nan 0.000 0.437 104 K N -0.932 119.506 120.400 0.063 0.000 2.404 104 K HA 0.060 4.380 4.320 0.001 0.000 0.194 104 K C 0.529 177.159 176.600 0.049 0.000 1.023 104 K CA -0.209 56.108 56.287 0.049 0.000 1.094 104 K CB -0.096 32.425 32.500 0.035 0.000 0.841 104 K HN 0.259 nan 8.250 nan 0.000 0.523 105 N N 1.784 120.518 118.700 0.057 0.000 2.488 105 N HA 0.008 4.749 4.740 0.001 0.000 0.274 105 N C 0.459 176.000 175.510 0.052 0.000 1.111 105 N CA 0.108 53.185 53.050 0.046 0.000 0.974 105 N CB 0.882 39.391 38.487 0.037 0.000 1.089 105 N HN -0.099 nan 8.380 nan 0.000 0.465 106 K N 3.024 123.446 120.400 0.037 0.000 2.097 106 K HA -0.127 4.194 4.320 0.001 0.000 0.206 106 K C 1.678 178.297 176.600 0.031 0.000 1.049 106 K CA 1.215 57.523 56.287 0.034 0.000 0.933 106 K CB -0.453 32.059 32.500 0.021 0.000 0.717 106 K HN 0.686 nan 8.250 nan 0.000 0.442 107 A N 1.983 124.812 122.820 0.015 0.000 1.883 107 A HA -0.175 4.145 4.320 0.001 0.000 0.217 107 A C 2.185 179.778 177.584 0.015 0.000 1.186 107 A CA 1.359 53.398 52.037 0.003 0.000 0.624 107 A CB -0.449 18.540 19.000 -0.018 0.000 0.822 107 A HN 0.109 nan 8.150 nan 0.000 0.444 108 I N -0.174 120.415 120.570 0.032 0.000 2.142 108 I HA -0.264 3.906 4.170 0.001 0.000 0.240 108 I C 2.673 178.888 176.117 0.163 0.000 1.078 108 I CA 1.651 62.983 61.300 0.053 0.000 1.343 108 I CB -1.659 36.396 38.000 0.092 0.000 1.046 108 I HN 0.499 nan 8.210 nan 0.000 0.405 109 Q N 0.659 120.575 119.800 0.192 0.000 2.077 109 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 109 Q C 2.330 178.438 176.000 0.181 0.000 0.989 109 Q CA 2.459 58.397 55.803 0.225 0.000 0.853 109 Q CB -0.332 28.485 28.738 0.132 0.000 0.907 109 Q HN 0.616 nan 8.270 nan 0.000 0.418 110 S N -0.131 115.629 115.700 0.101 0.000 2.419 110 S HA -0.107 4.363 4.470 0.001 0.000 0.233 110 S C 2.019 176.660 174.600 0.069 0.000 1.016 110 S CA 1.150 59.390 58.200 0.066 0.000 0.974 110 S CB -0.398 62.820 63.200 0.030 0.000 0.786 110 S HN 0.158 nan 8.310 nan 0.000 0.492 111 V N 0.730 120.682 119.914 0.063 0.000 2.255 111 V HA -0.030 4.091 4.120 0.001 0.000 0.243 111 V C 2.254 178.453 176.094 0.175 0.000 1.038 111 V CA 1.819 64.152 62.300 0.056 0.000 1.008 111 V CB -1.049 30.729 31.823 -0.076 0.000 0.645 111 V HN 0.456 nan 8.190 nan 0.000 0.449 112 F N 1.003 121.046 119.950 0.154 0.000 2.202 112 F HA -0.168 4.359 4.527 0.001 0.000 0.301 112 F C 2.396 178.283 175.800 0.145 0.000 1.082 112 F CA 1.354 59.452 58.000 0.163 0.000 1.313 112 F CB -0.906 38.160 39.000 0.109 0.000 1.024 112 F HN 0.107 nan 8.300 nan 0.000 0.495 113 A N -0.452 122.526 122.820 0.263 0.000 2.121 113 A HA -0.156 4.165 4.320 0.001 0.000 0.218 113 A C 2.132 179.741 177.584 0.041 0.000 1.154 113 A CA 1.123 53.235 52.037 0.126 0.000 0.679 113 A CB -0.567 18.483 19.000 0.083 0.000 0.795 113 A HN 0.333 nan 8.150 nan 0.000 0.458 114 K N -1.477 118.919 120.400 -0.006 0.000 2.432 114 K HA 0.026 4.346 4.320 0.001 0.000 0.196 114 K C -0.658 175.700 176.600 -0.403 0.000 1.038 114 K CA 0.404 56.547 56.287 -0.240 0.000 0.986 114 K CB -0.021 32.240 32.500 -0.397 0.000 0.782 114 K HN 0.617 nan 8.250 nan 0.000 0.485 115 Y N 0.118 120.398 120.300 -0.033 0.000 2.487 115 Y HA 0.156 4.706 4.550 0.001 0.000 0.337 115 Y C -0.008 175.784 175.900 -0.180 0.000 1.076 115 Y CA -1.554 56.485 58.100 -0.101 0.000 1.115 115 Y CB 1.053 39.373 38.460 -0.233 0.000 1.235 115 Y HN -0.173 nan 8.280 nan 0.000 0.468 116 D N 2.561 122.965 120.400 0.006 0.000 2.441 116 D HA 0.191 4.831 4.640 0.001 0.000 0.221 116 D C -0.634 175.547 176.300 -0.199 0.000 1.156 116 D CA -0.044 53.933 54.000 -0.038 0.000 0.896 116 D CB 0.204 41.036 40.800 0.053 0.000 1.028 116 D HN 0.494 nan 8.370 nan 0.000 0.509 117 L N 4.139 125.165 121.223 -0.328 0.000 2.533 117 L HA 0.135 4.475 4.340 0.001 0.000 0.239 117 L C 1.176 177.979 176.870 -0.111 0.000 1.376 117 L CA -0.405 54.108 54.840 -0.544 0.000 1.240 117 L CB -1.095 40.657 42.059 -0.512 0.000 1.487 117 L HN 0.343 nan 8.230 nan 0.000 0.419 118 T N -4.951 109.619 114.554 0.027 0.000 2.766 118 T HA 0.031 4.382 4.350 0.001 0.000 0.295 118 T C 1.015 175.834 174.700 0.197 0.000 1.024 118 T CA -0.696 61.474 62.100 0.118 0.000 1.018 118 T CB 1.225 70.164 68.868 0.118 0.000 1.002 118 T HN 0.211 nan 8.240 nan 0.000 0.532 119 D N 0.699 121.184 120.400 0.142 0.000 2.182 119 D HA -0.111 4.529 4.640 0.001 0.000 0.201 119 D C 1.524 177.917 176.300 0.154 0.000 0.986 119 D CA 1.437 55.515 54.000 0.130 0.000 0.847 119 D CB -0.175 40.540 40.800 -0.142 0.000 0.942 119 D HN 0.808 nan 8.370 nan 0.000 0.467 120 D N -0.743 119.729 120.400 0.119 0.000 2.342 120 D HA -0.064 4.577 4.640 0.001 0.000 0.221 120 D C 1.659 178.033 176.300 0.123 0.000 1.101 120 D CA -0.338 53.720 54.000 0.096 0.000 0.837 120 D CB -0.439 40.390 40.800 0.049 0.000 0.938 120 D HN 0.143 nan 8.370 nan 0.000 0.508 121 F N 2.457 122.436 119.950 0.050 0.000 2.126 121 F HA -0.164 4.363 4.527 0.001 0.000 0.299 121 F C 2.229 178.052 175.800 0.037 0.000 1.096 121 F CA 1.444 59.445 58.000 0.002 0.000 1.255 121 F CB 0.067 38.954 39.000 -0.188 0.000 0.997 121 F HN -0.136 nan 8.300 nan 0.000 0.479 122 E N -0.079 120.167 120.200 0.077 0.000 2.153 122 E HA -0.193 4.157 4.350 0.001 0.000 0.194 122 E C 2.188 178.597 176.600 -0.318 0.000 0.988 122 E CA 0.838 57.069 56.400 -0.282 0.000 0.811 122 E CB -0.246 29.301 29.700 -0.256 0.000 0.746 122 E HN 0.475 nan 8.360 nan 0.000 0.466 123 A N 0.607 123.335 122.820 -0.155 0.000 2.067 123 A HA -0.025 4.295 4.320 0.001 0.000 0.219 123 A C 1.478 178.988 177.584 -0.124 0.000 1.158 123 A CA 0.384 52.353 52.037 -0.114 0.000 0.661 123 A CB -0.210 18.758 19.000 -0.054 0.000 0.801 123 A HN 0.175 nan 8.150 nan 0.000 0.452 124 S N 0.336 115.920 115.700 -0.192 0.000 2.561 124 S HA 0.110 4.581 4.470 0.001 0.000 0.294 124 S C -1.195 173.306 174.600 -0.166 0.000 1.294 124 S CA -0.625 57.446 58.200 -0.215 0.000 1.055 124 S CB 0.638 63.528 63.200 -0.517 0.000 0.819 124 S HN 0.218 nan 8.310 nan 0.000 0.503 125 P HA -0.153 nan 4.420 nan 0.000 0.216 125 P C 1.171 178.456 177.300 -0.024 0.000 1.150 125 P CA 1.081 64.159 63.100 -0.036 0.000 0.843 125 P CB 0.016 31.737 31.700 0.035 0.000 0.787 126 E N -1.593 118.605 120.200 -0.003 0.000 2.418 126 E HA -0.196 4.155 4.350 0.001 0.000 0.197 126 E C 1.801 178.346 176.600 -0.091 0.000 1.026 126 E CA 0.626 57.136 56.400 0.185 0.000 0.862 126 E CB -1.285 28.668 29.700 0.422 0.000 0.799 126 E HN 0.341 nan 8.360 nan 0.000 0.518 127 Y N 3.369 123.311 120.300 -0.597 0.000 2.114 127 Y HA -0.258 4.293 4.550 0.000 0.000 0.282 127 Y C 2.086 177.914 175.900 -0.121 0.000 1.165 127 Y CA 2.391 60.232 58.100 -0.431 0.000 1.148 127 Y CB 0.019 38.258 38.460 -0.368 0.000 0.972 127 Y HN -0.048 nan 8.280 nan 0.000 0.504 128 E N -0.921 119.144 120.200 -0.225 0.000 2.110 128 E HA -0.226 4.124 4.350 0.001 0.000 0.193 128 E C 1.953 178.419 176.600 -0.223 0.000 0.988 128 E CA 1.919 58.154 56.400 -0.276 0.000 0.804 128 E CB -1.002 28.538 29.700 -0.267 0.000 0.745 128 E HN 0.718 nan 8.360 nan 0.000 0.458 129 H N 0.729 119.765 119.070 -0.056 0.000 2.293 129 H HA -0.095 4.462 4.556 0.000 0.000 0.300 129 H C 2.161 177.459 175.328 -0.049 0.000 1.082 129 H CA 1.344 57.408 56.048 0.027 0.000 1.308 129 H CB -0.166 29.705 29.762 0.181 0.000 1.375 129 H HN 0.055 nan 8.280 nan 0.000 0.495 130 L N 0.185 121.296 121.223 -0.186 0.000 1.990 130 L HA -0.261 4.079 4.340 0.001 0.000 0.213 130 L C 2.163 178.876 176.870 -0.261 0.000 1.072 130 L CA 1.770 56.332 54.840 -0.464 0.000 0.755 130 L CB -0.953 40.743 42.059 -0.605 0.000 0.889 130 L HN 0.299 nan 8.230 nan 0.000 0.432 131 Y N -0.093 119.939 120.300 -0.445 0.000 2.165 131 Y HA -0.293 4.258 4.550 0.001 0.000 0.286 131 Y C 2.414 178.205 175.900 -0.182 0.000 1.155 131 Y CA 2.508 60.394 58.100 -0.357 0.000 1.164 131 Y CB -0.466 37.706 38.460 -0.481 0.000 0.978 131 Y HN 0.269 nan 8.280 nan 0.000 0.513 132 T N -0.208 114.391 114.554 0.075 0.000 2.821 132 T HA -0.204 4.146 4.350 0.001 0.000 0.267 132 T C 1.670 176.365 174.700 -0.009 0.000 1.046 132 T CA 1.597 63.730 62.100 0.055 0.000 1.139 132 T CB -0.243 68.667 68.868 0.069 0.000 0.871 132 T HN 0.479 nan 8.240 nan 0.000 0.454 133 E N 0.574 120.766 120.200 -0.013 0.000 2.072 133 E HA -0.046 4.304 4.350 0.001 0.000 0.191 133 E C 2.122 178.673 176.600 -0.081 0.000 0.985 133 E CA 0.649 57.044 56.400 -0.009 0.000 0.801 133 E CB -0.170 29.566 29.700 0.059 0.000 0.750 133 E HN 0.408 nan 8.360 nan 0.000 0.452 134 L N 0.427 121.543 121.223 -0.179 0.000 2.042 134 L HA -0.194 4.146 4.340 0.001 0.000 0.210 134 L C 2.624 179.412 176.870 -0.137 0.000 1.076 134 L CA 1.594 56.297 54.840 -0.230 0.000 0.749 134 L CB -0.614 41.233 42.059 -0.355 0.000 0.893 134 L HN 0.223 nan 8.230 nan 0.000 0.432 135 T N -0.358 114.117 114.554 -0.132 0.000 2.684 135 T HA -0.173 4.178 4.350 0.001 0.000 0.267 135 T C 1.842 176.616 174.700 0.124 0.000 1.036 135 T CA 1.488 63.611 62.100 0.039 0.000 1.148 135 T CB -0.717 68.102 68.868 -0.082 0.000 0.863 135 T HN 0.575 nan 8.240 nan 0.000 0.436 136 G N 0.977 109.799 108.800 0.037 0.000 2.440 136 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 136 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 136 G C 1.723 176.637 174.900 0.024 0.000 1.154 136 G CA 1.481 46.605 45.100 0.040 0.000 0.767 136 G HN 0.461 nan 8.290 nan 0.000 0.552 137 T N 1.372 115.918 114.554 -0.013 0.000 2.708 137 T HA -0.069 4.282 4.350 0.001 0.000 0.266 137 T C 2.399 177.065 174.700 -0.057 0.000 1.037 137 T CA 1.118 63.195 62.100 -0.038 0.000 1.146 137 T CB -0.180 68.648 68.868 -0.066 0.000 0.865 137 T HN 0.261 nan 8.240 nan 0.000 0.435 138 I N 0.864 121.379 120.570 -0.092 0.000 2.226 138 I HA -0.157 4.013 4.170 0.001 0.000 0.245 138 I C 2.476 178.490 176.117 -0.172 0.000 1.100 138 I CA 0.797 61.956 61.300 -0.235 0.000 1.374 138 I CB -0.536 37.140 38.000 -0.540 0.000 1.057 138 I HN 0.073 nan 8.210 nan 0.000 0.413 139 V N 1.082 121.031 119.914 0.059 0.000 2.324 139 V HA -0.307 3.814 4.120 0.001 0.000 0.250 139 V C 2.381 178.500 176.094 0.040 0.000 1.060 139 V CA 1.886 64.265 62.300 0.131 0.000 1.042 139 V CB -0.522 31.406 31.823 0.176 0.000 0.650 139 V HN 0.392 nan 8.190 nan 0.000 0.450 140 L N -1.230 120.001 121.223 0.014 0.000 2.072 140 L HA -0.135 4.205 4.340 0.001 0.000 0.205 140 L C 2.391 179.262 176.870 0.000 0.000 1.079 140 L CA 1.252 56.095 54.840 0.005 0.000 0.752 140 L CB -0.421 41.633 42.059 -0.008 0.000 0.906 140 L HN 0.297 nan 8.230 nan 0.000 0.436 141 L N -0.291 120.918 121.223 -0.023 0.000 2.012 141 L HA -0.272 4.069 4.340 0.001 0.000 0.210 141 L C 2.471 179.341 176.870 0.001 0.000 1.073 141 L CA 1.529 56.363 54.840 -0.009 0.000 0.748 141 L CB -0.374 41.654 42.059 -0.052 0.000 0.891 141 L HN 0.216 nan 8.230 nan 0.000 0.431 142 I N -0.547 120.000 120.570 -0.039 0.000 2.179 142 I HA -0.281 3.889 4.170 0.001 0.000 0.242 142 I C 2.409 178.535 176.117 0.014 0.000 1.088 142 I CA 1.420 62.706 61.300 -0.024 0.000 1.357 142 I CB -0.374 37.606 38.000 -0.032 0.000 1.051 142 I HN 0.282 nan 8.210 nan 0.000 0.409 143 E N 0.633 120.849 120.200 0.027 0.000 2.153 143 E HA -0.173 4.177 4.350 0.001 0.000 0.194 143 E C 2.046 178.673 176.600 0.045 0.000 0.988 143 E CA 1.615 58.035 56.400 0.034 0.000 0.811 143 E CB -0.076 29.645 29.700 0.034 0.000 0.746 143 E HN 0.515 nan 8.360 nan 0.000 0.466 144 S N 0.510 116.251 115.700 0.068 0.000 2.593 144 S HA -0.018 4.452 4.470 0.001 0.000 0.217 144 S C 0.715 175.423 174.600 0.180 0.000 0.966 144 S CA 0.176 58.457 58.200 0.135 0.000 0.914 144 S CB 0.037 63.324 63.200 0.145 0.000 0.776 144 S HN 0.212 nan 8.310 nan 0.000 0.523 145 N N 1.712 120.453 118.700 0.069 0.000 2.740 145 N HA -0.218 4.523 4.740 0.001 0.000 0.248 145 N C -0.260 175.181 175.510 -0.115 0.000 1.062 145 N CA 0.797 53.835 53.050 -0.020 0.000 0.704 145 N CB -2.128 36.328 38.487 -0.053 0.000 0.968 145 N HN 0.740 nan 8.380 nan 0.000 0.547 146 H N -1.233 117.821 119.070 -0.026 0.000 2.662 146 H HA 0.178 4.735 4.556 0.001 0.000 0.268 146 H C 0.095 175.402 175.328 -0.035 0.000 1.152 146 H CA -0.591 55.442 56.048 -0.026 0.000 1.072 146 H CB 0.399 30.148 29.762 -0.022 0.000 1.660 146 H HN 0.192 nan 8.280 nan 0.000 0.584 147 L N 3.826 125.059 121.223 0.018 0.000 2.462 147 L HA 0.186 4.526 4.340 0.001 0.000 0.272 147 L C -2.046 174.811 176.870 -0.021 0.000 1.166 147 L CA -1.180 53.648 54.840 -0.020 0.000 0.880 147 L CB 0.504 42.529 42.059 -0.057 0.000 1.142 147 L HN -0.054 nan 8.230 nan 0.000 0.473 148 P HA 0.230 nan 4.420 nan 0.000 0.269 148 P C -0.815 176.472 177.300 -0.021 0.000 1.209 148 P CA -0.300 62.794 63.100 -0.011 0.000 0.776 148 P CB 0.488 32.187 31.700 -0.003 0.000 0.876 149 T N -2.570 111.973 114.554 -0.018 0.000 2.841 149 T HA 0.761 5.111 4.350 0.001 0.000 0.276 149 T C 0.797 175.489 174.700 -0.013 0.000 1.003 149 T CA -0.110 61.979 62.100 -0.020 0.000 0.995 149 T CB 0.156 69.010 68.868 -0.023 0.000 1.260 149 T HN 0.655 nan 8.240 nan 0.000 0.581 150 I N 0.000 120.563 120.570 -0.012 0.000 2.984 150 I HA 0.000 4.170 4.170 0.001 0.000 0.288 150 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 150 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494