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 1ujk_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPAMEPETLE ARINRATNPL NKELDWASIN GFcEQLNEDF EGPPLATRLL DATA SEQUENCE AHKIQSPQEW EAIQALTVLE TcMKSCGKRF HDEVGKFRFL NELIKVVSPK DATA SEQUENCE YLGSRTSEKV KNKILELLYS WTVGLPEEVK IAEAYQMLKK QGIVK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.604 176.600 0.007 0.000 1.382 2 E CA 0.000 56.404 56.400 0.006 0.000 0.976 2 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3 P HA -0.078 nan 4.420 nan 0.000 0.219 3 P C 1.076 178.385 177.300 0.014 0.000 1.146 3 P CA 1.889 64.996 63.100 0.011 0.000 0.808 3 P CB -0.095 31.613 31.700 0.013 0.000 0.779 4 A N -0.304 122.526 122.820 0.016 0.000 2.121 4 A HA -0.060 4.254 4.320 -0.011 0.000 0.218 4 A C 2.146 179.738 177.584 0.014 0.000 1.154 4 A CA 1.104 53.152 52.037 0.018 0.000 0.679 4 A CB -1.191 17.819 19.000 0.017 0.000 0.795 4 A HN 0.182 nan 8.150 nan 0.000 0.458 5 M N -0.778 118.829 119.600 0.011 0.000 2.595 5 M HA 0.074 4.547 4.480 -0.011 0.000 0.248 5 M C 0.616 176.920 176.300 0.008 0.000 1.119 5 M CA 0.522 55.827 55.300 0.009 0.000 1.079 5 M CB 0.193 32.797 32.600 0.007 0.000 1.472 5 M HN 0.394 nan 8.290 nan 0.000 0.501 6 E N 1.412 121.617 120.200 0.008 0.000 2.070 6 E HA 0.168 4.512 4.350 -0.011 0.000 0.261 6 E C -1.994 174.611 176.600 0.007 0.000 0.926 6 E CA -2.046 54.357 56.400 0.005 0.000 0.760 6 E CB 1.148 30.850 29.700 0.002 0.000 1.133 6 E HN -0.045 nan 8.360 nan 0.000 0.420 7 P HA -0.226 nan 4.420 nan 0.000 0.218 7 P C 0.202 177.508 177.300 0.010 0.000 1.147 7 P CA 1.385 64.491 63.100 0.011 0.000 0.827 7 P CB 0.241 31.945 31.700 0.008 0.000 0.778 8 E N -1.450 118.750 120.200 0.000 0.000 2.385 8 E HA -0.015 4.328 4.350 -0.011 0.000 0.194 8 E C 0.764 177.354 176.600 -0.016 0.000 1.013 8 E CA 0.301 56.695 56.400 -0.010 0.000 0.866 8 E CB -0.318 29.371 29.700 -0.020 0.000 0.832 8 E HN 0.369 nan 8.360 nan 0.000 0.500 9 T N -1.535 113.017 114.554 -0.003 0.000 2.900 9 T HA 0.100 4.443 4.350 -0.011 0.000 0.307 9 T C 1.324 176.036 174.700 0.020 0.000 1.065 9 T CA -0.389 61.710 62.100 -0.002 0.000 1.105 9 T CB 1.027 69.900 68.868 0.010 0.000 0.979 9 T HN -0.023 nan 8.240 nan 0.000 0.544 10 L N 0.621 121.847 121.223 0.005 0.000 2.131 10 L HA -0.084 4.250 4.340 -0.011 0.000 0.210 10 L C 2.841 179.839 176.870 0.214 0.000 1.092 10 L CA 1.387 56.270 54.840 0.071 0.000 0.759 10 L CB -0.601 41.440 42.059 -0.030 0.000 0.903 10 L HN 0.736 nan 8.230 nan 0.000 0.435 11 E N 0.372 120.643 120.200 0.117 0.000 2.031 11 E HA -0.194 4.150 4.350 -0.011 0.000 0.193 11 E C 2.320 178.967 176.600 0.079 0.000 0.994 11 E CA 1.515 57.973 56.400 0.097 0.000 0.800 11 E CB -0.329 29.405 29.700 0.056 0.000 0.752 11 E HN 0.431 nan 8.360 nan 0.000 0.447 12 A N 0.887 123.743 122.820 0.061 0.000 1.902 12 A HA -0.209 4.105 4.320 -0.011 0.000 0.217 12 A C 2.060 179.676 177.584 0.054 0.000 1.181 12 A CA 1.653 53.716 52.037 0.043 0.000 0.623 12 A CB -0.414 18.604 19.000 0.030 0.000 0.818 12 A HN 0.076 nan 8.150 nan 0.000 0.443 13 R N -0.919 119.640 120.500 0.099 0.000 2.073 13 R HA -0.026 4.308 4.340 -0.011 0.000 0.234 13 R C 2.135 178.488 176.300 0.088 0.000 1.134 13 R CA 1.586 57.764 56.100 0.131 0.000 0.952 13 R CB -0.482 29.959 30.300 0.235 0.000 0.850 13 R HN 0.610 nan 8.270 nan 0.000 0.433 14 I N 1.453 122.079 120.570 0.093 0.000 2.394 14 I HA -0.236 3.927 4.170 -0.011 0.000 0.251 14 I C 1.141 177.181 176.117 -0.128 0.000 1.136 14 I CA 1.132 62.326 61.300 -0.177 0.000 1.425 14 I CB -0.046 37.798 38.000 -0.260 0.000 1.079 14 I HN 0.174 nan 8.210 nan 0.000 0.425 15 N N 1.003 119.676 118.700 -0.044 0.000 2.223 15 N HA -0.149 4.584 4.740 -0.011 0.000 0.185 15 N C 1.821 177.293 175.510 -0.063 0.000 1.016 15 N CA 1.094 54.118 53.050 -0.044 0.000 0.863 15 N CB -0.253 38.229 38.487 -0.007 0.000 0.983 15 N HN 0.418 nan 8.380 nan 0.000 0.429 16 R N 0.442 120.910 120.500 -0.053 0.000 2.062 16 R HA 0.165 4.499 4.340 -0.011 0.000 0.226 16 R C 2.063 178.297 176.300 -0.109 0.000 1.125 16 R CA 0.981 57.048 56.100 -0.056 0.000 0.966 16 R CB -0.285 30.000 30.300 -0.025 0.000 0.861 16 R HN 0.132 nan 8.270 nan 0.000 0.433 17 A N 0.734 123.470 122.820 -0.140 0.000 2.070 17 A HA -0.125 4.189 4.320 -0.011 0.000 0.220 17 A C 1.783 179.179 177.584 -0.312 0.000 1.159 17 A CA 1.895 53.800 52.037 -0.220 0.000 0.656 17 A CB -0.358 18.497 19.000 -0.242 0.000 0.800 17 A HN 0.493 nan 8.150 nan 0.000 0.453 18 T N -3.830 110.550 114.554 -0.290 0.000 3.145 18 T HA 0.155 4.498 4.350 -0.011 0.000 0.281 18 T C 0.266 174.781 174.700 -0.309 0.000 1.003 18 T CA -0.361 61.523 62.100 -0.360 0.000 0.901 18 T CB -0.530 68.154 68.868 -0.308 0.000 1.112 18 T HN 0.235 nan 8.240 nan 0.000 0.535 19 N N 3.272 121.847 118.700 -0.208 0.000 2.365 19 N HA 0.047 4.781 4.740 -0.011 0.000 0.265 19 N C -1.815 173.637 175.510 -0.095 0.000 1.288 19 N CA -0.999 51.983 53.050 -0.114 0.000 0.869 19 N CB 1.500 39.955 38.487 -0.054 0.000 1.071 19 N HN 0.087 nan 8.380 nan 0.000 0.480 20 P HA -0.077 nan 4.420 nan 0.000 0.223 20 P C 1.114 178.560 177.300 0.244 0.000 1.144 20 P CA 0.970 64.140 63.100 0.116 0.000 0.783 20 P CB 0.284 32.034 31.700 0.083 0.000 0.771 21 L N -2.199 119.108 121.223 0.140 0.000 2.492 21 L HA 0.048 4.381 4.340 -0.011 0.000 0.223 21 L C 0.529 177.501 176.870 0.169 0.000 1.132 21 L CA 0.003 54.921 54.840 0.131 0.000 0.850 21 L CB -0.645 41.456 42.059 0.070 0.000 0.966 21 L HN -0.070 nan 8.230 nan 0.000 0.454 22 N N 1.308 120.146 118.700 0.231 0.000 2.454 22 N HA -0.039 4.694 4.740 -0.011 0.000 0.260 22 N C 0.834 176.548 175.510 0.341 0.000 1.218 22 N CA 0.427 53.630 53.050 0.254 0.000 0.904 22 N CB 0.881 39.491 38.487 0.204 0.000 1.065 22 N HN 0.165 nan 8.380 nan 0.000 0.462 23 K N 1.057 121.556 120.400 0.164 0.000 2.296 23 K HA -0.046 4.267 4.320 -0.011 0.000 0.200 23 K C 0.312 176.949 176.600 0.061 0.000 1.048 23 K CA 0.829 57.152 56.287 0.060 0.000 0.966 23 K CB 0.224 32.742 32.500 0.030 0.000 0.754 23 K HN 0.739 nan 8.250 nan 0.000 0.466 24 E N -0.177 120.132 120.200 0.181 0.000 2.445 24 E HA 0.254 4.597 4.350 -0.011 0.000 0.279 24 E C -1.008 175.738 176.600 0.243 0.000 1.018 24 E CA -0.887 55.638 56.400 0.209 0.000 0.816 24 E CB 0.790 30.565 29.700 0.124 0.000 1.356 24 E HN -0.163 nan 8.360 nan 0.000 0.462 25 L N 1.407 122.730 121.223 0.166 0.000 2.540 25 L HA 0.049 4.383 4.340 -0.011 0.000 0.276 25 L C 0.221 176.948 176.870 -0.238 0.000 1.212 25 L CA 0.223 54.959 54.840 -0.172 0.000 0.893 25 L CB -0.010 41.766 42.059 -0.472 0.000 1.138 25 L HN 0.601 nan 8.230 nan 0.000 0.491 26 D N 2.882 123.116 120.400 -0.277 0.000 2.564 26 D HA 0.049 4.683 4.640 -0.011 0.000 0.226 26 D C 0.733 176.940 176.300 -0.155 0.000 1.149 26 D CA -0.329 53.590 54.000 -0.135 0.000 0.994 26 D CB 0.200 40.944 40.800 -0.092 0.000 1.029 26 D HN 0.365 nan 8.370 nan 0.000 0.517 27 W N 2.364 123.678 121.300 0.023 0.000 2.331 27 W HA -0.211 4.442 4.660 -0.011 0.000 0.291 27 W C 2.361 178.890 176.519 0.016 0.000 1.214 27 W CA 0.947 58.303 57.345 0.019 0.000 1.228 27 W CB -0.114 29.361 29.460 0.025 0.000 1.135 27 W HN 0.470 nan 8.180 nan 0.000 0.537 28 A N -0.386 122.557 122.820 0.205 0.000 1.877 28 A HA -0.210 4.104 4.320 -0.011 0.000 0.216 28 A C 2.037 179.675 177.584 0.089 0.000 1.186 28 A CA 2.218 54.334 52.037 0.130 0.000 0.620 28 A CB -1.045 18.009 19.000 0.091 0.000 0.822 28 A HN 0.181 nan 8.150 nan 0.000 0.443 29 S N -0.381 115.348 115.700 0.049 0.000 2.387 29 S HA -0.003 4.461 4.470 -0.011 0.000 0.226 29 S C 1.795 176.420 174.600 0.042 0.000 1.026 29 S CA 1.108 59.325 58.200 0.029 0.000 0.972 29 S CB -0.420 62.769 63.200 -0.018 0.000 0.814 29 S HN 0.527 nan 8.310 nan 0.000 0.477 30 I N 2.372 122.943 120.570 0.002 0.000 2.142 30 I HA -0.213 3.950 4.170 -0.011 0.000 0.240 30 I C 2.050 178.248 176.117 0.134 0.000 1.078 30 I CA 1.014 62.316 61.300 0.005 0.000 1.343 30 I CB -0.458 37.475 38.000 -0.113 0.000 1.046 30 I HN 0.254 nan 8.210 nan 0.000 0.405 31 N N 1.113 119.921 118.700 0.178 0.000 2.244 31 N HA -0.102 4.631 4.740 -0.011 0.000 0.183 31 N C 1.886 177.448 175.510 0.087 0.000 1.016 31 N CA 1.503 54.642 53.050 0.148 0.000 0.866 31 N CB -0.571 38.007 38.487 0.152 0.000 0.980 31 N HN 0.434 nan 8.380 nan 0.000 0.430 32 G N 0.205 109.057 108.800 0.087 0.000 2.422 32 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.218 32 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.218 32 G C 1.373 176.298 174.900 0.042 0.000 1.146 32 G CA 0.127 45.256 45.100 0.049 0.000 0.769 32 G HN 0.296 nan 8.290 nan 0.000 0.547 33 F N 1.190 121.103 119.950 -0.061 0.000 2.113 33 F HA -0.100 4.422 4.527 -0.009 0.000 0.297 33 F C 2.694 178.411 175.800 -0.139 0.000 1.103 33 F CA 1.476 59.422 58.000 -0.090 0.000 1.248 33 F CB -0.361 38.585 39.000 -0.090 0.000 0.999 33 F HN 0.182 nan 8.300 nan 0.000 0.475 34 c N 0.802 119.407 118.600 0.009 0.000 2.425 34 c HA -0.152 4.412 4.570 -0.011 0.000 0.277 34 c C 2.606 176.549 174.090 -0.244 0.000 1.280 34 c CA 1.293 57.514 56.329 -0.180 0.000 1.744 34 c CB -1.264 41.201 42.510 -0.074 0.000 1.989 34 c HN 0.549 nan 8.230 nan 0.000 0.491 35 E N 0.392 120.500 120.200 -0.154 0.000 2.028 35 E HA -0.247 4.097 4.350 -0.011 0.000 0.190 35 E C 2.146 178.631 176.600 -0.192 0.000 0.984 35 E CA 1.087 57.400 56.400 -0.145 0.000 0.800 35 E CB -0.322 29.329 29.700 -0.083 0.000 0.758 35 E HN 0.512 nan 8.360 nan 0.000 0.448 36 Q N 1.374 121.046 119.800 -0.213 0.000 2.181 36 Q HA -0.148 4.185 4.340 -0.011 0.000 0.205 36 Q C 2.021 177.840 176.000 -0.301 0.000 0.980 36 Q CA 0.967 56.633 55.803 -0.228 0.000 0.862 36 Q CB -0.319 28.289 28.738 -0.217 0.000 0.905 36 Q HN 0.333 nan 8.270 nan 0.000 0.429 37 L N 0.087 121.049 121.223 -0.434 0.000 2.081 37 L HA -0.213 4.120 4.340 -0.011 0.000 0.212 37 L C 0.542 177.240 176.870 -0.286 0.000 1.080 37 L CA 1.752 56.319 54.840 -0.454 0.000 0.754 37 L CB -0.135 41.550 42.059 -0.622 0.000 0.893 37 L HN 0.269 nan 8.230 nan 0.000 0.433 38 N N -0.338 118.211 118.700 -0.251 0.000 2.313 38 N HA -0.017 4.717 4.740 -0.011 0.000 0.207 38 N C 0.919 176.309 175.510 -0.201 0.000 1.141 38 N CA 0.107 53.036 53.050 -0.202 0.000 0.830 38 N CB 0.330 38.709 38.487 -0.180 0.000 1.008 38 N HN 0.432 nan 8.380 nan 0.000 0.481 39 E N -0.153 119.928 120.200 -0.199 0.000 2.216 39 E HA 0.028 4.372 4.350 -0.011 0.000 0.192 39 E C -0.472 175.997 176.600 -0.218 0.000 0.973 39 E CA 0.702 56.990 56.400 -0.188 0.000 0.851 39 E CB 0.331 29.939 29.700 -0.152 0.000 0.804 39 E HN 0.376 nan 8.360 nan 0.000 0.477 40 D N -1.482 118.797 120.400 -0.201 0.000 2.419 40 D HA 0.192 4.826 4.640 -0.011 0.000 0.234 40 D C 0.019 176.221 176.300 -0.164 0.000 1.014 40 D CA -0.593 53.294 54.000 -0.187 0.000 0.919 40 D CB 0.971 41.719 40.800 -0.086 0.000 1.366 40 D HN -0.199 nan 8.370 nan 0.000 0.490 41 F N 0.566 120.489 119.950 -0.045 0.000 2.216 41 F HA -0.067 4.454 4.527 -0.010 0.000 0.300 41 F C 2.152 177.930 175.800 -0.037 0.000 1.085 41 F CA 0.987 58.963 58.000 -0.039 0.000 1.326 41 F CB 0.057 39.038 39.000 -0.032 0.000 1.027 41 F HN 0.330 nan 8.300 nan 0.000 0.497 42 E N -0.119 120.168 120.200 0.145 0.000 2.489 42 E HA 0.075 4.419 4.350 -0.011 0.000 0.193 42 E C 2.339 178.953 176.600 0.023 0.000 1.057 42 E CA 0.465 56.909 56.400 0.073 0.000 0.866 42 E CB -0.451 29.282 29.700 0.055 0.000 0.916 42 E HN 0.398 nan 8.360 nan 0.000 0.500 43 G N 2.507 111.300 108.800 -0.012 0.000 2.453 43 G HA2 -0.209 3.745 3.960 -0.011 0.000 0.215 43 G HA3 -0.209 3.745 3.960 -0.011 0.000 0.215 43 G C -0.786 174.085 174.900 -0.048 0.000 1.201 43 G CA 0.376 45.432 45.100 -0.072 0.000 0.784 43 G HN 0.268 nan 8.290 nan 0.000 0.545 44 P HA -0.065 nan 4.420 nan 0.000 0.215 44 P C -1.321 176.024 177.300 0.076 0.000 1.157 44 P CA 1.905 65.063 63.100 0.097 0.000 0.874 44 P CB -0.690 31.070 31.700 0.100 0.000 0.790 45 P HA -0.112 nan 4.420 nan 0.000 0.217 45 P C 1.742 179.073 177.300 0.051 0.000 1.150 45 P CA 1.052 64.171 63.100 0.031 0.000 0.832 45 P CB -0.379 31.339 31.700 0.030 0.000 0.787 46 L N -0.968 120.284 121.223 0.048 0.000 2.056 46 L HA -0.122 4.211 4.340 -0.011 0.000 0.207 46 L C 2.179 179.116 176.870 0.112 0.000 1.078 46 L CA 1.624 56.501 54.840 0.061 0.000 0.749 46 L CB -0.819 41.258 42.059 0.031 0.000 0.901 46 L HN -0.047 nan 8.230 nan 0.000 0.433 47 A N -0.029 122.858 122.820 0.111 0.000 1.883 47 A HA -0.269 4.045 4.320 -0.011 0.000 0.217 47 A C 2.297 180.051 177.584 0.283 0.000 1.186 47 A CA 2.582 54.774 52.037 0.257 0.000 0.624 47 A CB -1.169 17.915 19.000 0.140 0.000 0.822 47 A HN 0.601 nan 8.150 nan 0.000 0.444 48 T N -2.556 112.080 114.554 0.137 0.000 2.867 48 T HA -0.129 4.215 4.350 -0.011 0.000 0.268 48 T C 1.977 176.791 174.700 0.189 0.000 1.057 48 T CA 1.297 63.366 62.100 -0.052 0.000 1.136 48 T CB -0.290 68.368 68.868 -0.350 0.000 0.874 48 T HN 0.471 nan 8.240 nan 0.000 0.466 49 R N 0.557 121.161 120.500 0.172 0.000 2.073 49 R HA 0.101 4.434 4.340 -0.011 0.000 0.234 49 R C 2.537 178.956 176.300 0.198 0.000 1.134 49 R CA 1.314 57.522 56.100 0.180 0.000 0.952 49 R CB -0.471 29.901 30.300 0.119 0.000 0.850 49 R HN 0.421 nan 8.270 nan 0.000 0.433 50 L N 0.391 121.729 121.223 0.192 0.000 2.056 50 L HA -0.187 4.146 4.340 -0.011 0.000 0.207 50 L C 2.424 179.405 176.870 0.185 0.000 1.078 50 L CA 1.091 56.042 54.840 0.185 0.000 0.749 50 L CB -0.455 41.721 42.059 0.195 0.000 0.901 50 L HN 0.251 nan 8.230 nan 0.000 0.433 51 L N -0.139 121.205 121.223 0.202 0.000 2.042 51 L HA -0.225 4.108 4.340 -0.011 0.000 0.210 51 L C 2.933 179.964 176.870 0.268 0.000 1.076 51 L CA 1.252 56.206 54.840 0.191 0.000 0.749 51 L CB -0.722 41.484 42.059 0.245 0.000 0.893 51 L HN 0.257 nan 8.230 nan 0.000 0.432 52 A N -0.986 122.071 122.820 0.395 0.000 1.908 52 A HA -0.309 4.005 4.320 -0.011 0.000 0.218 52 A C 2.293 179.974 177.584 0.160 0.000 1.181 52 A CA 2.005 54.211 52.037 0.282 0.000 0.627 52 A CB -1.002 18.165 19.000 0.278 0.000 0.818 52 A HN 0.561 nan 8.150 nan 0.000 0.445 53 H N -0.338 118.786 119.070 0.090 0.000 2.326 53 H HA -0.067 4.482 4.556 -0.011 0.000 0.301 53 H C 1.615 176.959 175.328 0.025 0.000 1.081 53 H CA 1.655 57.731 56.048 0.047 0.000 1.334 53 H CB 0.023 29.811 29.762 0.043 0.000 1.385 53 H HN 0.270 nan 8.280 nan 0.000 0.504 54 K N 0.810 121.172 120.400 -0.062 0.000 2.097 54 K HA -0.083 4.230 4.320 -0.011 0.000 0.206 54 K C 2.388 178.909 176.600 -0.132 0.000 1.049 54 K CA 0.728 56.927 56.287 -0.146 0.000 0.933 54 K CB -0.287 32.160 32.500 -0.088 0.000 0.717 54 K HN 0.434 nan 8.250 nan 0.000 0.442 55 I N 1.232 121.770 120.570 -0.052 0.000 2.493 55 I HA -0.234 3.930 4.170 -0.011 0.000 0.254 55 I C 1.604 177.686 176.117 -0.058 0.000 1.160 55 I CA 1.120 62.401 61.300 -0.031 0.000 1.445 55 I CB -0.139 37.882 38.000 0.035 0.000 1.086 55 I HN 0.172 nan 8.210 nan 0.000 0.433 56 Q N 0.058 119.803 119.800 -0.092 0.000 2.280 56 Q HA 0.101 4.434 4.340 -0.011 0.000 0.202 56 Q C 0.732 176.659 176.000 -0.121 0.000 0.903 56 Q CA -0.193 55.558 55.803 -0.087 0.000 0.948 56 Q CB 0.334 29.035 28.738 -0.062 0.000 1.058 56 Q HN 0.257 nan 8.270 nan 0.000 0.493 57 S N 1.265 116.870 115.700 -0.157 0.000 2.562 57 S HA 0.090 4.554 4.470 -0.011 0.000 0.281 57 S C -1.711 172.851 174.600 -0.063 0.000 1.333 57 S CA -1.319 56.795 58.200 -0.143 0.000 1.052 57 S CB 0.749 63.861 63.200 -0.147 0.000 0.884 57 S HN 0.015 nan 8.310 nan 0.000 0.506 58 P HA 0.023 nan 4.420 nan 0.000 0.229 58 P C -0.391 176.912 177.300 0.005 0.000 1.160 58 P CA 0.758 63.853 63.100 -0.009 0.000 0.777 58 P CB 0.090 31.789 31.700 -0.001 0.000 0.814 59 Q N 0.191 119.992 119.800 0.002 0.000 2.389 59 Q HA 0.058 4.391 4.340 -0.011 0.000 0.244 59 Q C 1.124 177.154 176.000 0.050 0.000 1.056 59 Q CA -0.117 55.705 55.803 0.032 0.000 0.908 59 Q CB 0.696 29.454 28.738 0.033 0.000 1.273 59 Q HN 0.265 nan 8.270 nan 0.000 0.471 60 E N 4.016 124.260 120.200 0.074 0.000 2.086 60 E HA -0.268 4.075 4.350 -0.011 0.000 0.205 60 E C 1.127 177.832 176.600 0.175 0.000 1.027 60 E CA 1.559 58.018 56.400 0.098 0.000 0.830 60 E CB 0.043 29.802 29.700 0.097 0.000 0.751 60 E HN 0.856 nan 8.360 nan 0.000 0.456 61 W N 1.407 122.689 121.300 -0.030 0.000 2.350 61 W HA -0.221 4.433 4.660 -0.010 0.000 0.289 61 W C 1.983 178.473 176.519 -0.049 0.000 1.215 61 W CA 1.376 58.699 57.345 -0.037 0.000 1.236 61 W CB 0.038 29.477 29.460 -0.034 0.000 1.130 61 W HN 0.253 nan 8.180 nan 0.000 0.541 62 E N 0.418 120.576 120.200 -0.069 0.000 2.047 62 E HA -0.187 4.156 4.350 -0.011 0.000 0.191 62 E C 2.350 178.822 176.600 -0.213 0.000 0.987 62 E CA 1.545 57.812 56.400 -0.221 0.000 0.799 62 E CB -0.392 29.238 29.700 -0.118 0.000 0.752 62 E HN 0.170 nan 8.360 nan 0.000 0.449 63 A N 1.241 123.995 122.820 -0.110 0.000 1.902 63 A HA -0.154 4.160 4.320 -0.011 0.000 0.217 63 A C 2.125 179.656 177.584 -0.089 0.000 1.181 63 A CA 1.132 53.118 52.037 -0.086 0.000 0.623 63 A CB -0.488 18.489 19.000 -0.038 0.000 0.818 63 A HN 0.318 nan 8.150 nan 0.000 0.443 64 I N 0.079 120.609 120.570 -0.066 0.000 2.179 64 I HA -0.265 3.899 4.170 -0.011 0.000 0.242 64 I C 2.590 178.587 176.117 -0.201 0.000 1.088 64 I CA 1.616 62.890 61.300 -0.043 0.000 1.357 64 I CB -1.606 36.483 38.000 0.148 0.000 1.051 64 I HN 0.498 nan 8.210 nan 0.000 0.409 65 Q N 0.432 119.945 119.800 -0.477 0.000 2.124 65 Q HA -0.123 4.210 4.340 -0.011 0.000 0.202 65 Q C 2.405 178.192 176.000 -0.356 0.000 0.977 65 Q CA 1.699 57.157 55.803 -0.576 0.000 0.850 65 Q CB -0.234 27.979 28.738 -0.875 0.000 0.901 65 Q HN 0.536 nan 8.270 nan 0.000 0.429 66 A N 0.981 123.634 122.820 -0.280 0.000 1.933 66 A HA -0.153 4.160 4.320 -0.011 0.000 0.218 66 A C 2.052 179.588 177.584 -0.079 0.000 1.175 66 A CA 1.079 53.001 52.037 -0.191 0.000 0.628 66 A CB -0.612 18.305 19.000 -0.137 0.000 0.814 66 A HN 0.289 nan 8.150 nan 0.000 0.444 67 L N -0.826 120.373 121.223 -0.040 0.000 2.141 67 L HA -0.128 4.205 4.340 -0.011 0.000 0.209 67 L C 2.663 179.569 176.870 0.059 0.000 1.094 67 L CA 1.566 56.437 54.840 0.052 0.000 0.763 67 L CB -0.624 41.462 42.059 0.046 0.000 0.908 67 L HN 0.340 nan 8.230 nan 0.000 0.437 68 T N -0.829 113.708 114.554 -0.029 0.000 2.821 68 T HA -0.116 4.227 4.350 -0.011 0.000 0.267 68 T C 2.002 176.699 174.700 -0.005 0.000 1.046 68 T CA 1.033 63.120 62.100 -0.021 0.000 1.139 68 T CB -0.050 68.721 68.868 -0.162 0.000 0.871 68 T HN 0.051 nan 8.240 nan 0.000 0.454 69 V N 1.651 121.514 119.914 -0.086 0.000 2.307 69 V HA -0.102 4.012 4.120 -0.011 0.000 0.245 69 V C 2.382 178.524 176.094 0.080 0.000 1.045 69 V CA 1.283 63.540 62.300 -0.073 0.000 1.024 69 V CB -0.673 30.989 31.823 -0.269 0.000 0.651 69 V HN 0.335 nan 8.190 nan 0.000 0.449 70 L N 0.613 121.925 121.223 0.148 0.000 2.012 70 L HA -0.201 4.133 4.340 -0.011 0.000 0.210 70 L C 2.478 179.597 176.870 0.415 0.000 1.073 70 L CA 2.520 57.559 54.840 0.331 0.000 0.748 70 L CB -0.828 41.473 42.059 0.403 0.000 0.891 70 L HN 0.503 nan 8.230 nan 0.000 0.431 71 E N -1.342 119.078 120.200 0.367 0.000 2.085 71 E HA -0.232 4.111 4.350 -0.011 0.000 0.194 71 E C 1.821 178.625 176.600 0.340 0.000 0.994 71 E CA 1.883 58.520 56.400 0.396 0.000 0.801 71 E CB -0.114 29.745 29.700 0.266 0.000 0.743 71 E HN 0.612 nan 8.360 nan 0.000 0.453 72 T N 0.053 114.771 114.554 0.274 0.000 2.737 72 T HA -0.144 4.199 4.350 -0.011 0.000 0.265 72 T C 2.025 176.839 174.700 0.189 0.000 1.038 72 T CA 1.266 63.517 62.100 0.251 0.000 1.144 72 T CB -0.418 68.624 68.868 0.290 0.000 0.866 72 T HN 0.342 nan 8.240 nan 0.000 0.434 73 c N 1.393 120.075 118.600 0.138 0.000 2.440 73 c HA 0.072 4.636 4.570 -0.011 0.000 0.278 73 c C 2.795 176.978 174.090 0.155 0.000 1.295 73 c CA 0.317 56.620 56.329 -0.044 0.000 1.738 73 c CB -1.024 41.197 42.510 -0.482 0.000 1.987 73 c HN 0.473 nan 8.230 nan 0.000 0.492 74 M N 0.767 120.608 119.600 0.402 0.000 2.296 74 M HA -0.082 4.391 4.480 -0.011 0.000 0.265 74 M C 2.009 178.533 176.300 0.373 0.000 1.064 74 M CA 1.383 56.937 55.300 0.423 0.000 1.109 74 M CB -1.015 31.700 32.600 0.192 0.000 1.396 74 M HN 0.440 nan 8.290 nan 0.000 0.430 75 K N -0.306 120.270 120.400 0.294 0.000 2.365 75 K HA 0.023 4.336 4.320 -0.011 0.000 0.199 75 K C 0.596 177.310 176.600 0.189 0.000 1.045 75 K CA 0.084 56.508 56.287 0.227 0.000 0.962 75 K CB 0.119 32.730 32.500 0.186 0.000 0.759 75 K HN 0.135 nan 8.250 nan 0.000 0.469 76 S N 0.217 116.017 115.700 0.167 0.000 2.592 76 S HA -0.012 4.451 4.470 -0.011 0.000 0.271 76 S C 0.871 175.517 174.600 0.077 0.000 1.326 76 S CA -0.664 57.580 58.200 0.072 0.000 1.024 76 S CB 0.995 64.184 63.200 -0.018 0.000 0.921 76 S HN 0.501 nan 8.310 nan 0.000 0.527 77 C N 1.720 121.032 119.300 0.020 0.000 2.379 77 C HA 0.486 4.940 4.460 -0.011 0.000 0.346 77 C C 1.032 175.946 174.990 -0.128 0.000 1.305 77 C CA -1.052 57.977 59.018 0.018 0.000 1.657 77 C CB -1.969 25.790 27.740 0.032 0.000 1.739 77 C HN 0.741 nan 8.230 nan 0.000 0.594 78 G N 0.741 109.368 108.800 -0.288 0.000 2.339 78 G HA2 0.297 4.251 3.960 -0.011 0.000 0.287 78 G HA3 0.297 4.251 3.960 -0.011 0.000 0.287 78 G C 0.635 175.252 174.900 -0.471 0.000 1.163 78 G CA -0.424 44.499 45.100 -0.294 0.000 0.872 78 G HN 0.604 nan 8.290 nan 0.000 0.464 79 K N 1.972 122.236 120.400 -0.226 0.000 2.057 79 K HA -0.067 4.247 4.320 -0.011 0.000 0.206 79 K C 2.539 179.083 176.600 -0.094 0.000 1.050 79 K CA 0.733 56.944 56.287 -0.126 0.000 0.935 79 K CB -0.056 32.423 32.500 -0.035 0.000 0.715 79 K HN 0.526 nan 8.250 nan 0.000 0.439 80 R N -0.397 120.061 120.500 -0.070 0.000 2.083 80 R HA -0.176 4.157 4.340 -0.011 0.000 0.237 80 R C 2.292 178.578 176.300 -0.023 0.000 1.137 80 R CA 1.824 57.909 56.100 -0.025 0.000 0.951 80 R CB -0.535 29.769 30.300 0.006 0.000 0.851 80 R HN 0.224 nan 8.270 nan 0.000 0.434 81 F N 1.096 120.929 119.950 -0.195 0.000 2.146 81 F HA -0.143 4.376 4.527 -0.013 0.000 0.298 81 F C 2.049 177.759 175.800 -0.150 0.000 1.096 81 F CA 1.510 59.395 58.000 -0.192 0.000 1.275 81 F CB -0.322 38.551 39.000 -0.211 0.000 1.008 81 F HN 0.092 nan 8.300 nan 0.000 0.480 82 H N -0.950 118.000 119.070 -0.200 0.000 2.352 82 H HA -0.177 4.372 4.556 -0.010 0.000 0.299 82 H C 1.648 176.766 175.328 -0.350 0.000 1.097 82 H CA 1.081 56.929 56.048 -0.332 0.000 1.311 82 H CB -0.071 29.581 29.762 -0.184 0.000 1.377 82 H HN 0.205 nan 8.280 nan 0.000 0.504 83 D N 0.245 120.579 120.400 -0.111 0.000 2.144 83 D HA -0.109 4.525 4.640 -0.011 0.000 0.200 83 D C 2.086 178.271 176.300 -0.192 0.000 0.978 83 D CA 0.723 54.644 54.000 -0.132 0.000 0.833 83 D CB -0.056 40.697 40.800 -0.078 0.000 0.961 83 D HN 0.365 nan 8.370 nan 0.000 0.470 84 E N 0.284 120.329 120.200 -0.257 0.000 2.072 84 E HA -0.062 4.281 4.350 -0.011 0.000 0.191 84 E C 2.342 178.722 176.600 -0.367 0.000 0.985 84 E CA 0.297 56.532 56.400 -0.275 0.000 0.801 84 E CB -0.166 29.367 29.700 -0.279 0.000 0.750 84 E HN 0.145 nan 8.360 nan 0.000 0.452 85 V N 0.585 120.127 119.914 -0.620 0.000 2.667 85 V HA -0.109 4.005 4.120 -0.011 0.000 0.252 85 V C 2.045 178.015 176.094 -0.206 0.000 1.065 85 V CA 1.648 63.610 62.300 -0.563 0.000 1.083 85 V CB -0.614 30.655 31.823 -0.923 0.000 0.692 85 V HN 0.260 nan 8.190 nan 0.000 0.468 86 G N 0.076 108.716 108.800 -0.267 0.000 3.155 86 G HA2 0.021 3.974 3.960 -0.011 0.000 0.213 86 G HA3 0.021 3.974 3.960 -0.011 0.000 0.213 86 G C 0.469 175.231 174.900 -0.230 0.000 1.196 86 G CA -0.123 44.853 45.100 -0.207 0.000 0.846 86 G HN 0.416 nan 8.290 nan 0.000 0.516 87 K N -0.507 119.795 120.400 -0.164 0.000 2.203 87 K HA 0.404 4.718 4.320 -0.011 0.000 0.251 87 K C 0.029 176.571 176.600 -0.097 0.000 0.944 87 K CA -1.008 55.170 56.287 -0.181 0.000 0.829 87 K CB 1.461 33.921 32.500 -0.067 0.000 1.125 87 K HN -0.062 nan 8.250 nan 0.000 0.430 88 F N 1.256 121.232 119.950 0.043 0.000 2.333 88 F HA -0.091 4.431 4.527 -0.008 0.000 0.300 88 F C 2.382 178.200 175.800 0.030 0.000 1.083 88 F CA 0.965 58.983 58.000 0.031 0.000 1.395 88 F CB -0.377 38.633 39.000 0.017 0.000 1.056 88 F HN 0.603 nan 8.300 nan 0.000 0.529 89 R N -0.477 120.143 120.500 0.199 0.000 2.103 89 R HA -0.242 4.091 4.340 -0.011 0.000 0.242 89 R C 2.161 178.562 176.300 0.168 0.000 1.142 89 R CA 1.900 58.090 56.100 0.150 0.000 0.960 89 R CB -0.563 29.808 30.300 0.119 0.000 0.858 89 R HN 0.303 nan 8.270 nan 0.000 0.439 90 F N 0.266 120.232 119.950 0.027 0.000 2.274 90 F HA 0.143 4.665 4.527 -0.008 0.000 0.288 90 F C 1.674 177.506 175.800 0.053 0.000 1.069 90 F CA 0.611 58.623 58.000 0.020 0.000 1.343 90 F CB -0.159 38.819 39.000 -0.036 0.000 1.089 90 F HN -0.075 nan 8.300 nan 0.000 0.517 91 L N 0.590 121.824 121.223 0.019 0.000 2.127 91 L HA -0.280 4.054 4.340 -0.011 0.000 0.211 91 L C 2.010 178.848 176.870 -0.052 0.000 1.089 91 L CA 1.241 56.074 54.840 -0.012 0.000 0.757 91 L CB -0.912 41.249 42.059 0.170 0.000 0.899 91 L HN 0.174 nan 8.230 nan 0.000 0.434 92 N N -0.300 118.397 118.700 -0.004 0.000 2.223 92 N HA -0.160 4.574 4.740 -0.011 0.000 0.185 92 N C 1.750 177.155 175.510 -0.175 0.000 1.016 92 N CA 0.943 53.951 53.050 -0.070 0.000 0.863 92 N CB -0.161 38.299 38.487 -0.045 0.000 0.983 92 N HN 0.329 nan 8.380 nan 0.000 0.429 93 E N 0.624 120.693 120.200 -0.219 0.000 2.150 93 E HA -0.035 4.308 4.350 -0.011 0.000 0.193 93 E C 2.104 178.552 176.600 -0.253 0.000 0.985 93 E CA 0.356 56.614 56.400 -0.237 0.000 0.814 93 E CB -0.158 29.395 29.700 -0.245 0.000 0.752 93 E HN 0.427 nan 8.360 nan 0.000 0.466 94 L N 0.217 121.254 121.223 -0.310 0.000 2.131 94 L HA -0.032 4.301 4.340 -0.011 0.000 0.206 94 L C 2.478 179.286 176.870 -0.104 0.000 1.087 94 L CA 0.570 55.294 54.840 -0.193 0.000 0.767 94 L CB -0.334 41.629 42.059 -0.161 0.000 0.917 94 L HN 0.061 nan 8.230 nan 0.000 0.441 95 I N 0.115 120.621 120.570 -0.106 0.000 2.286 95 I HA -0.295 3.868 4.170 -0.011 0.000 0.248 95 I C 2.416 178.463 176.117 -0.117 0.000 1.115 95 I CA 1.396 62.650 61.300 -0.077 0.000 1.392 95 I CB -0.261 37.691 38.000 -0.080 0.000 1.065 95 I HN 0.217 nan 8.210 nan 0.000 0.418 96 K N 0.269 120.531 120.400 -0.231 0.000 2.147 96 K HA -0.112 4.202 4.320 -0.011 0.000 0.205 96 K C 2.000 178.577 176.600 -0.037 0.000 1.049 96 K CA 1.091 57.217 56.287 -0.269 0.000 0.936 96 K CB -0.101 32.212 32.500 -0.312 0.000 0.722 96 K HN 0.188 nan 8.250 nan 0.000 0.446 97 V N 0.947 120.834 119.914 -0.044 0.000 2.488 97 V HA -0.162 3.951 4.120 -0.011 0.000 0.246 97 V C 2.181 178.287 176.094 0.020 0.000 1.046 97 V CA 1.603 63.899 62.300 -0.006 0.000 1.053 97 V CB -0.094 31.715 31.823 -0.024 0.000 0.679 97 V HN 0.233 nan 8.190 nan 0.000 0.458 98 V N -3.275 116.650 119.914 0.018 0.000 3.174 98 V HA 0.189 4.302 4.120 -0.011 0.000 0.254 98 V C 1.046 177.170 176.094 0.051 0.000 1.120 98 V CA 0.259 62.576 62.300 0.029 0.000 1.114 98 V CB -0.192 31.645 31.823 0.022 0.000 0.756 98 V HN 0.360 nan 8.190 nan 0.000 0.467 99 S N 2.604 118.360 115.700 0.093 0.000 2.481 99 S HA 0.341 4.805 4.470 -0.011 0.000 0.276 99 S C -1.608 173.073 174.600 0.135 0.000 1.247 99 S CA -0.343 57.946 58.200 0.148 0.000 1.053 99 S CB 1.291 64.675 63.200 0.307 0.000 0.925 99 S HN 0.341 nan 8.310 nan 0.000 0.491 100 P HA -0.066 nan 4.420 nan 0.000 0.225 100 P C 0.751 178.028 177.300 -0.037 0.000 1.148 100 P CA 0.907 64.015 63.100 0.013 0.000 0.779 100 P CB 0.144 31.841 31.700 -0.006 0.000 0.780 101 K N -2.387 117.958 120.400 -0.091 0.000 2.365 101 K HA -0.086 4.227 4.320 -0.011 0.000 0.199 101 K C 0.845 177.111 176.600 -0.557 0.000 1.045 101 K CA 1.156 57.234 56.287 -0.348 0.000 0.962 101 K CB -0.152 32.047 32.500 -0.502 0.000 0.759 101 K HN 0.309 nan 8.250 nan 0.000 0.469 102 Y N -0.936 119.358 120.300 -0.010 0.000 2.941 102 Y HA 0.173 4.717 4.550 -0.010 0.000 0.133 102 Y C 1.599 177.495 175.900 -0.006 0.000 0.874 102 Y CA -0.517 57.578 58.100 -0.008 0.000 1.843 102 Y CB 0.062 38.517 38.460 -0.009 0.000 1.233 102 Y HN -0.275 nan 8.280 nan 0.000 0.325 103 L N 0.254 121.601 121.223 0.206 0.000 2.585 103 L HA 0.238 4.572 4.340 -0.011 0.000 0.226 103 L C 2.216 179.126 176.870 0.066 0.000 1.113 103 L CA 0.622 55.520 54.840 0.097 0.000 0.876 103 L CB -0.583 41.516 42.059 0.068 0.000 1.072 103 L HN 0.582 nan 8.230 nan 0.000 0.468 104 G N 1.021 109.868 108.800 0.079 0.000 2.505 104 G HA2 -0.355 3.599 3.960 -0.011 0.000 0.220 104 G HA3 -0.355 3.599 3.960 -0.011 0.000 0.220 104 G C 1.716 176.632 174.900 0.028 0.000 1.145 104 G CA 1.322 46.451 45.100 0.049 0.000 0.761 104 G HN 0.512 nan 8.290 nan 0.000 0.571 105 S N -0.556 115.157 115.700 0.021 0.000 2.555 105 S HA 0.126 4.589 4.470 -0.011 0.000 0.230 105 S C 1.802 176.409 174.600 0.011 0.000 0.978 105 S CA 0.570 58.776 58.200 0.010 0.000 0.934 105 S CB 0.049 63.249 63.200 -0.000 0.000 0.766 105 S HN 0.464 nan 8.310 nan 0.000 0.533 106 R N 0.282 120.792 120.500 0.018 0.000 2.565 106 R HA 0.263 4.597 4.340 -0.011 0.000 0.347 106 R C -0.608 175.702 176.300 0.016 0.000 1.010 106 R CA -0.000 56.109 56.100 0.016 0.000 1.126 106 R CB 1.054 31.364 30.300 0.018 0.000 1.331 106 R HN 0.231 nan 8.270 nan 0.000 0.552 107 T N 0.823 115.388 114.554 0.018 0.000 2.823 107 T HA 0.207 4.551 4.350 -0.011 0.000 0.279 107 T C 0.171 174.880 174.700 0.016 0.000 0.998 107 T CA -0.635 61.475 62.100 0.016 0.000 0.994 107 T CB 1.864 70.743 68.868 0.017 0.000 0.960 107 T HN 0.161 nan 8.240 nan 0.000 0.448 108 S N 1.704 117.414 115.700 0.017 0.000 2.576 108 S HA 0.090 4.553 4.470 -0.011 0.000 0.272 108 S C 1.202 175.812 174.600 0.017 0.000 1.352 108 S CA -0.321 57.889 58.200 0.018 0.000 1.021 108 S CB 0.727 63.941 63.200 0.023 0.000 0.887 108 S HN 0.705 nan 8.310 nan 0.000 0.542 109 E N 1.162 121.371 120.200 0.014 0.000 2.106 109 E HA -0.101 4.242 4.350 -0.011 0.000 0.192 109 E C 1.943 178.552 176.600 0.016 0.000 0.984 109 E CA 1.492 57.899 56.400 0.012 0.000 0.806 109 E CB -0.227 29.478 29.700 0.008 0.000 0.750 109 E HN 0.800 nan 8.360 nan 0.000 0.458 110 K N -0.277 120.136 120.400 0.021 0.000 2.032 110 K HA -0.144 4.169 4.320 -0.011 0.000 0.209 110 K C 1.911 178.530 176.600 0.032 0.000 1.048 110 K CA 1.617 57.921 56.287 0.029 0.000 0.927 110 K CB -0.116 32.406 32.500 0.038 0.000 0.712 110 K HN 0.046 nan 8.250 nan 0.000 0.441 111 V N 1.630 121.563 119.914 0.032 0.000 2.307 111 V HA -0.215 3.899 4.120 -0.011 0.000 0.245 111 V C 2.195 178.301 176.094 0.020 0.000 1.045 111 V CA 1.812 64.129 62.300 0.028 0.000 1.024 111 V CB -0.369 31.469 31.823 0.025 0.000 0.651 111 V HN 0.352 nan 8.190 nan 0.000 0.449 112 K N 0.210 120.621 120.400 0.017 0.000 2.057 112 K HA -0.176 4.137 4.320 -0.011 0.000 0.207 112 K C 1.945 178.553 176.600 0.014 0.000 1.049 112 K CA 1.863 58.159 56.287 0.015 0.000 0.931 112 K CB -0.362 32.147 32.500 0.014 0.000 0.714 112 K HN 0.571 nan 8.250 nan 0.000 0.440 113 N N 0.680 119.388 118.700 0.013 0.000 2.166 113 N HA -0.173 4.561 4.740 -0.011 0.000 0.186 113 N C 1.787 177.300 175.510 0.005 0.000 1.019 113 N CA 0.740 53.795 53.050 0.009 0.000 0.856 113 N CB 0.012 38.503 38.487 0.007 0.000 0.993 113 N HN -0.001 nan 8.380 nan 0.000 0.426 114 K N 1.779 122.184 120.400 0.008 0.000 2.057 114 K HA -0.006 4.308 4.320 -0.011 0.000 0.207 114 K C 1.657 178.241 176.600 -0.028 0.000 1.049 114 K CA 1.017 57.304 56.287 -0.000 0.000 0.931 114 K CB -0.311 32.201 32.500 0.021 0.000 0.714 114 K HN 0.152 nan 8.250 nan 0.000 0.440 115 I N 0.371 120.934 120.570 -0.013 0.000 2.179 115 I HA -0.290 3.873 4.170 -0.011 0.000 0.242 115 I C 2.045 178.135 176.117 -0.045 0.000 1.088 115 I CA 1.142 62.426 61.300 -0.026 0.000 1.357 115 I CB -0.229 37.776 38.000 0.007 0.000 1.051 115 I HN 0.117 nan 8.210 nan 0.000 0.409 116 L N 0.195 121.425 121.223 0.012 0.000 2.046 116 L HA -0.209 4.124 4.340 -0.011 0.000 0.208 116 L C 2.496 179.392 176.870 0.043 0.000 1.077 116 L CA 1.462 56.356 54.840 0.090 0.000 0.747 116 L CB -0.690 41.428 42.059 0.099 0.000 0.896 116 L HN 0.282 nan 8.230 nan 0.000 0.432 117 E N 0.270 120.453 120.200 -0.029 0.000 2.077 117 E HA -0.204 4.140 4.350 -0.011 0.000 0.193 117 E C 2.364 178.844 176.600 -0.200 0.000 0.989 117 E CA 1.051 57.413 56.400 -0.062 0.000 0.800 117 E CB -0.136 29.534 29.700 -0.050 0.000 0.746 117 E HN 0.468 nan 8.360 nan 0.000 0.452 118 L N 0.690 121.701 121.223 -0.353 0.000 2.027 118 L HA -0.196 4.137 4.340 -0.011 0.000 0.206 118 L C 2.549 178.653 176.870 -1.277 0.000 1.074 118 L CA 0.865 55.207 54.840 -0.830 0.000 0.745 118 L CB -0.441 41.122 42.059 -0.827 0.000 0.898 118 L HN 0.160 nan 8.230 nan 0.000 0.433 119 L N -1.341 119.430 121.223 -0.752 0.000 2.013 119 L HA -0.309 4.024 4.340 -0.011 0.000 0.212 119 L C 2.675 179.259 176.870 -0.476 0.000 1.073 119 L CA 1.638 56.229 54.840 -0.415 0.000 0.753 119 L CB -0.741 41.326 42.059 0.014 0.000 0.890 119 L HN 0.206 nan 8.230 nan 0.000 0.432 120 Y N 1.030 120.937 120.300 -0.655 0.000 2.128 120 Y HA -0.351 4.193 4.550 -0.009 0.000 0.284 120 Y C 2.999 178.646 175.900 -0.423 0.000 1.154 120 Y CA 1.788 59.440 58.100 -0.747 0.000 1.149 120 Y CB -0.426 37.744 38.460 -0.482 0.000 0.976 120 Y HN 0.316 nan 8.280 nan 0.000 0.505 121 S N -0.712 114.767 115.700 -0.368 0.000 2.400 121 S HA -0.224 4.239 4.470 -0.011 0.000 0.232 121 S C 1.800 176.281 174.600 -0.198 0.000 1.025 121 S CA 1.332 59.356 58.200 -0.293 0.000 0.993 121 S CB -1.074 61.994 63.200 -0.220 0.000 0.808 121 S HN 0.618 nan 8.310 nan 0.000 0.478 122 W N 2.698 123.875 121.300 -0.206 0.000 2.476 122 W HA 0.109 4.764 4.660 -0.009 0.000 0.281 122 W C 2.938 179.310 176.519 -0.245 0.000 1.230 122 W CA 1.160 58.387 57.345 -0.196 0.000 1.287 122 W CB -1.774 27.604 29.460 -0.137 0.000 1.108 122 W HN 0.621 nan 8.180 nan 0.000 0.567 123 T N -2.154 112.308 114.554 -0.154 0.000 2.915 123 T HA -0.101 4.242 4.350 -0.011 0.000 0.269 123 T C 1.772 176.323 174.700 -0.249 0.000 1.071 123 T CA 1.515 63.487 62.100 -0.214 0.000 1.132 123 T CB -0.714 67.942 68.868 -0.353 0.000 0.878 123 T HN -0.079 nan 8.240 nan 0.000 0.479 124 V N 1.237 120.939 119.914 -0.354 0.000 2.426 124 V HA 0.256 4.369 4.120 -0.011 0.000 0.242 124 V C 3.027 179.040 176.094 -0.134 0.000 1.036 124 V CA 1.423 63.558 62.300 -0.274 0.000 1.044 124 V CB -1.036 30.569 31.823 -0.363 0.000 0.688 124 V HN 0.617 nan 8.190 nan 0.000 0.462 125 G N -0.430 108.314 108.800 -0.093 0.000 2.494 125 G HA2 0.042 3.996 3.960 -0.011 0.000 0.216 125 G HA3 0.042 3.996 3.960 -0.011 0.000 0.216 125 G C 0.803 175.670 174.900 -0.056 0.000 1.140 125 G CA 0.239 45.314 45.100 -0.042 0.000 0.801 125 G HN 0.461 nan 8.290 nan 0.000 0.536 126 L N 0.642 121.825 121.223 -0.066 0.000 2.678 126 L HA 0.275 4.609 4.340 -0.011 0.000 0.250 126 L C -1.915 174.911 176.870 -0.073 0.000 1.455 126 L CA -1.303 53.476 54.840 -0.102 0.000 0.823 126 L CB 2.237 44.170 42.059 -0.210 0.000 1.107 126 L HN -0.078 nan 8.230 nan 0.000 0.514 127 P HA -0.177 nan 4.420 nan 0.000 0.220 127 P C 1.075 178.353 177.300 -0.036 0.000 1.144 127 P CA 1.244 64.317 63.100 -0.044 0.000 0.800 127 P CB 0.310 31.988 31.700 -0.037 0.000 0.772 128 E N -0.512 119.664 120.200 -0.040 0.000 2.418 128 E HA -0.075 4.269 4.350 -0.011 0.000 0.197 128 E C 0.284 176.856 176.600 -0.048 0.000 1.026 128 E CA 0.438 56.817 56.400 -0.035 0.000 0.862 128 E CB -0.130 29.553 29.700 -0.028 0.000 0.799 128 E HN 0.336 nan 8.360 nan 0.000 0.518 129 E N 1.453 121.614 120.200 -0.065 0.000 2.028 129 E HA -0.013 4.330 4.350 -0.011 0.000 0.275 129 E C 1.330 177.891 176.600 -0.065 0.000 1.171 129 E CA -0.016 56.333 56.400 -0.086 0.000 1.186 129 E CB 0.655 30.283 29.700 -0.121 0.000 1.256 129 E HN 0.141 nan 8.360 nan 0.000 0.474 130 V N -0.261 119.622 119.914 -0.052 0.000 2.568 130 V HA -0.304 3.809 4.120 -0.011 0.000 0.253 130 V C 1.804 177.885 176.094 -0.021 0.000 1.072 130 V CA 1.348 63.635 62.300 -0.021 0.000 1.084 130 V CB -0.467 31.352 31.823 -0.005 0.000 0.676 130 V HN 0.244 nan 8.190 nan 0.000 0.469 131 K N 0.281 120.607 120.400 -0.124 0.000 2.148 131 K HA 0.086 4.400 4.320 -0.011 0.000 0.204 131 K C 2.090 178.640 176.600 -0.083 0.000 1.050 131 K CA 1.782 57.912 56.287 -0.261 0.000 0.942 131 K CB -0.322 31.709 32.500 -0.782 0.000 0.724 131 K HN 0.520 nan 8.250 nan 0.000 0.446 132 I N 0.892 121.443 120.570 -0.032 0.000 2.252 132 I HA -0.243 3.920 4.170 -0.011 0.000 0.245 132 I C 2.494 178.705 176.117 0.156 0.000 1.102 132 I CA 0.962 62.319 61.300 0.095 0.000 1.385 132 I CB -0.397 37.672 38.000 0.116 0.000 1.064 132 I HN 0.124 nan 8.210 nan 0.000 0.414 133 A N 0.644 123.530 122.820 0.110 0.000 1.898 133 A HA -0.202 4.112 4.320 -0.011 0.000 0.216 133 A C 2.193 179.894 177.584 0.196 0.000 1.181 133 A CA 1.514 53.636 52.037 0.142 0.000 0.620 133 A CB -0.521 18.528 19.000 0.082 0.000 0.819 133 A HN 0.428 nan 8.150 nan 0.000 0.442 134 E N -0.134 120.179 120.200 0.187 0.000 2.058 134 E HA -0.147 4.197 4.350 -0.011 0.000 0.194 134 E C 2.343 179.086 176.600 0.238 0.000 0.997 134 E CA 1.050 57.582 56.400 0.220 0.000 0.801 134 E CB -0.317 29.572 29.700 0.314 0.000 0.746 134 E HN 0.617 nan 8.360 nan 0.000 0.450 135 A N 0.768 123.771 122.820 0.304 0.000 1.902 135 A HA -0.221 4.093 4.320 -0.011 0.000 0.217 135 A C 2.058 179.770 177.584 0.214 0.000 1.181 135 A CA 1.412 53.609 52.037 0.267 0.000 0.623 135 A CB -0.795 18.387 19.000 0.303 0.000 0.818 135 A HN 0.363 nan 8.150 nan 0.000 0.443 136 Y N 0.418 120.788 120.300 0.117 0.000 2.181 136 Y HA -0.217 4.328 4.550 -0.009 0.000 0.288 136 Y C 2.607 178.557 175.900 0.083 0.000 1.146 136 Y CA 2.153 60.310 58.100 0.096 0.000 1.164 136 Y CB -0.166 38.355 38.460 0.102 0.000 0.982 136 Y HN 0.310 nan 8.280 nan 0.000 0.515 137 Q N -0.297 119.581 119.800 0.130 0.000 2.124 137 Q HA -0.239 4.094 4.340 -0.011 0.000 0.202 137 Q C 2.477 178.464 176.000 -0.021 0.000 0.977 137 Q CA 1.847 57.672 55.803 0.037 0.000 0.850 137 Q CB -0.558 28.238 28.738 0.097 0.000 0.901 137 Q HN 0.625 nan 8.270 nan 0.000 0.429 138 M N 0.027 119.633 119.600 0.010 0.000 2.099 138 M HA -0.147 4.326 4.480 -0.011 0.000 0.262 138 M C 1.910 178.184 176.300 -0.043 0.000 1.067 138 M CA 1.270 56.567 55.300 -0.005 0.000 1.124 138 M CB -0.043 32.567 32.600 0.016 0.000 1.353 138 M HN 0.156 nan 8.290 nan 0.000 0.410 139 L N 0.111 121.290 121.223 -0.073 0.000 2.127 139 L HA -0.233 4.101 4.340 -0.011 0.000 0.211 139 L C 2.505 179.280 176.870 -0.159 0.000 1.089 139 L CA 1.381 56.156 54.840 -0.107 0.000 0.757 139 L CB -0.676 41.305 42.059 -0.130 0.000 0.899 139 L HN 0.371 nan 8.230 nan 0.000 0.434 140 K N 0.331 120.594 120.400 -0.229 0.000 2.228 140 K HA -0.109 4.204 4.320 -0.011 0.000 0.202 140 K C 2.001 178.541 176.600 -0.098 0.000 1.051 140 K CA 0.816 56.985 56.287 -0.197 0.000 0.960 140 K CB 0.221 32.580 32.500 -0.235 0.000 0.743 140 K HN 0.207 nan 8.250 nan 0.000 0.458 141 K N 0.105 120.462 120.400 -0.072 0.000 2.228 141 K HA -0.067 4.247 4.320 -0.011 0.000 0.202 141 K C 1.601 178.180 176.600 -0.034 0.000 1.051 141 K CA 0.919 57.183 56.287 -0.039 0.000 0.960 141 K CB 0.204 32.690 32.500 -0.023 0.000 0.743 141 K HN 0.224 nan 8.250 nan 0.000 0.458 142 Q N -0.416 119.361 119.800 -0.038 0.000 2.403 142 Q HA 0.078 4.411 4.340 -0.011 0.000 0.203 142 Q C 0.711 176.692 176.000 -0.031 0.000 0.932 142 Q CA 0.456 56.242 55.803 -0.027 0.000 0.945 142 Q CB 0.818 29.546 28.738 -0.017 0.000 1.045 142 Q HN 0.498 nan 8.270 nan 0.000 0.511 143 G N 0.924 109.698 108.800 -0.043 0.000 2.179 143 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.260 143 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.260 143 G C 0.803 175.675 174.900 -0.045 0.000 0.977 143 G CA 0.275 45.350 45.100 -0.041 0.000 0.641 143 G HN 0.309 nan 8.290 nan 0.000 0.533 144 I N 0.315 120.854 120.570 -0.052 0.000 2.202 144 I HA 0.015 4.178 4.170 -0.011 0.000 0.242 144 I C 1.577 177.655 176.117 -0.067 0.000 1.091 144 I CA 1.119 62.392 61.300 -0.046 0.000 1.368 144 I CB -1.174 36.802 38.000 -0.039 0.000 1.058 144 I HN 0.095 nan 8.210 nan 0.000 0.410 145 V N 2.786 122.628 119.914 -0.119 0.000 2.370 145 V HA 0.167 4.281 4.120 -0.011 0.000 0.279 145 V C 0.676 176.705 176.094 -0.108 0.000 1.029 145 V CA -0.992 61.219 62.300 -0.148 0.000 0.870 145 V CB 1.176 32.783 31.823 -0.361 0.000 0.984 145 V HN 0.222 nan 8.190 nan 0.000 0.451 146 K N 0.000 120.360 120.400 -0.067 0.000 2.780 146 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 146 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 146 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543