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 3mly_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGGSIS GFHWSWIRQP PGKGLEYIGY DATA SEQUENCE IYYSGSTSYN PSLKSRVSMS VDTSRNQFSL EVTAADTAVY YcARDFGEYF DATA SEQUENCE DLWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.040 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 2 V N 2.692 122.632 119.914 0.043 0.000 2.572 2 V HA 0.291 4.410 4.120 -0.001 0.000 0.291 2 V C 0.070 176.205 176.094 0.068 0.000 1.039 2 V CA 0.430 62.762 62.300 0.053 0.000 1.055 2 V CB 1.236 33.087 31.823 0.047 0.000 0.969 2 V HN 0.212 nan 8.190 nan 0.000 0.482 3 Q N 4.081 123.923 119.800 0.069 0.000 2.394 3 Q HA 0.688 5.027 4.340 -0.001 0.000 0.273 3 Q C -1.375 174.673 176.000 0.081 0.000 1.089 3 Q CA -0.749 55.101 55.803 0.079 0.000 0.812 3 Q CB 2.861 31.636 28.738 0.062 0.000 1.353 3 Q HN 0.598 nan 8.270 nan 0.000 0.438 4 L N 1.831 123.115 121.223 0.102 0.000 2.346 4 L HA 0.561 4.900 4.340 -0.001 0.000 0.276 4 L C -0.726 176.188 176.870 0.073 0.000 1.006 4 L CA -0.898 53.993 54.840 0.085 0.000 0.817 4 L CB 1.859 44.000 42.059 0.137 0.000 1.272 4 L HN 0.500 nan 8.230 nan 0.000 0.421 5 Q N 2.067 121.885 119.800 0.030 0.000 2.274 5 Q HA 0.357 4.697 4.340 -0.001 0.000 0.268 5 Q C -1.300 174.716 176.000 0.028 0.000 1.015 5 Q CA -0.513 55.315 55.803 0.041 0.000 0.775 5 Q CB 1.919 30.676 28.738 0.032 0.000 1.256 5 Q HN 0.474 nan 8.270 nan 0.000 0.442 6 E N 0.962 121.206 120.200 0.073 0.000 2.366 6 E HA 0.551 4.901 4.350 -0.001 0.000 0.266 6 E C -0.855 175.789 176.600 0.074 0.000 1.051 6 E CA -0.132 56.340 56.400 0.120 0.000 0.884 6 E CB 1.145 30.967 29.700 0.203 0.000 1.006 6 E HN 0.571 nan 8.360 nan 0.000 0.417 7 S N 0.404 116.141 115.700 0.061 0.000 2.557 7 S HA 0.889 5.359 4.470 -0.001 0.000 0.291 7 S C -0.170 174.413 174.600 -0.028 0.000 1.116 7 S CA -0.678 57.529 58.200 0.012 0.000 0.992 7 S CB 1.801 65.000 63.200 -0.002 0.000 1.028 7 S HN 0.620 nan 8.310 nan 0.000 0.484 8 G N 1.454 110.226 108.800 -0.046 0.000 2.623 8 G HA2 0.664 4.624 3.960 -0.001 0.000 0.290 8 G HA3 0.664 4.624 3.960 -0.001 0.000 0.290 8 G C -2.406 172.449 174.900 -0.075 0.000 1.437 8 G CA -1.103 43.940 45.100 -0.095 0.000 0.798 8 G HN 0.527 nan 8.290 nan 0.000 0.488 9 P HA 0.152 nan 4.420 nan 0.000 0.231 9 P C 1.496 178.770 177.300 -0.043 0.000 1.168 9 P CA 1.575 64.635 63.100 -0.066 0.000 0.779 9 P CB 0.577 32.227 31.700 -0.083 0.000 0.844 10 G N 0.701 109.474 108.800 -0.045 0.000 4.526 10 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 10 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 10 G C -0.185 174.711 174.900 -0.006 0.000 1.428 10 G CA 0.145 45.237 45.100 -0.013 0.000 0.928 10 G HN 0.366 nan 8.290 nan 0.000 0.639 11 L N 0.999 122.219 121.223 -0.005 0.000 2.317 11 L HA 0.747 5.086 4.340 -0.001 0.000 0.281 11 L C -0.280 176.570 176.870 -0.034 0.000 1.024 11 L CA -1.077 53.763 54.840 0.000 0.000 0.810 11 L CB 2.176 44.252 42.059 0.027 0.000 1.240 11 L HN 0.237 nan 8.230 nan 0.000 0.427 12 V N 2.915 122.801 119.914 -0.046 0.000 2.709 12 V HA 0.385 4.504 4.120 -0.001 0.000 0.308 12 V C -0.312 175.745 176.094 -0.062 0.000 1.062 12 V CA -1.179 61.082 62.300 -0.065 0.000 0.901 12 V CB 2.063 33.830 31.823 -0.093 0.000 1.003 12 V HN 0.558 nan 8.190 nan 0.000 0.425 13 K N 4.545 124.908 120.400 -0.061 0.000 2.350 13 K HA 0.306 4.626 4.320 -0.001 0.000 0.279 13 K C -2.496 174.065 176.600 -0.065 0.000 1.027 13 K CA -1.681 54.568 56.287 -0.063 0.000 0.969 13 K CB 0.665 33.132 32.500 -0.055 0.000 0.954 13 K HN 0.351 nan 8.250 nan 0.000 0.474 14 P HA -0.119 nan 4.420 nan 0.000 0.265 14 P C 0.538 177.805 177.300 -0.056 0.000 1.187 14 P CA 0.615 63.677 63.100 -0.063 0.000 0.766 14 P CB 0.575 32.235 31.700 -0.067 0.000 0.820 15 S N -0.536 115.133 115.700 -0.053 0.000 2.427 15 S HA -0.200 4.269 4.470 -0.001 0.000 0.253 15 S C 0.253 174.822 174.600 -0.053 0.000 1.246 15 S CA 1.062 59.233 58.200 -0.049 0.000 1.421 15 S CB -2.096 61.078 63.200 -0.043 0.000 1.769 15 S HN 0.587 nan 8.310 nan 0.000 0.620 16 E N 1.113 121.278 120.200 -0.059 0.000 2.561 16 E HA 0.542 4.891 4.350 -0.001 0.000 0.254 16 E C -0.322 176.232 176.600 -0.078 0.000 1.213 16 E CA -0.358 56.004 56.400 -0.064 0.000 0.995 16 E CB 0.482 30.145 29.700 -0.062 0.000 1.233 16 E HN 0.343 nan 8.360 nan 0.000 0.556 17 T N 1.381 115.884 114.554 -0.085 0.000 2.795 17 T HA 0.304 4.653 4.350 -0.001 0.000 0.282 17 T C -0.245 174.374 174.700 -0.135 0.000 0.980 17 T CA -0.511 61.525 62.100 -0.107 0.000 1.012 17 T CB 0.369 69.178 68.868 -0.099 0.000 0.936 17 T HN 0.238 nan 8.240 nan 0.000 0.457 18 L N 3.158 124.276 121.223 -0.175 0.000 2.290 18 L HA 0.562 4.901 4.340 -0.001 0.000 0.284 18 L C -0.409 176.295 176.870 -0.278 0.000 1.078 18 L CA -0.065 54.630 54.840 -0.241 0.000 0.815 18 L CB 0.673 42.544 42.059 -0.313 0.000 1.162 18 L HN 0.539 nan 8.230 nan 0.000 0.435 19 S N 6.284 121.824 115.700 -0.267 0.000 2.519 19 S HA 0.667 5.136 4.470 -0.001 0.000 0.309 19 S C -0.611 173.798 174.600 -0.319 0.000 1.100 19 S CA -0.558 57.480 58.200 -0.269 0.000 1.059 19 S CB 1.478 64.573 63.200 -0.175 0.000 1.008 19 S HN 0.520 nan 8.310 nan 0.000 0.478 20 L N 2.002 122.963 121.223 -0.436 0.000 2.354 20 L HA 0.714 5.053 4.340 -0.001 0.000 0.264 20 L C -0.202 176.511 176.870 -0.261 0.000 1.008 20 L CA -0.645 53.934 54.840 -0.436 0.000 0.819 20 L CB 2.505 44.084 42.059 -0.800 0.000 1.339 20 L HN 0.484 nan 8.230 nan 0.000 0.420 21 T N 0.023 114.552 114.554 -0.042 0.000 2.893 21 T HA 0.365 4.715 4.350 -0.001 0.000 0.291 21 T C -1.393 173.387 174.700 0.132 0.000 1.028 21 T CA -0.367 61.770 62.100 0.061 0.000 0.995 21 T CB 2.006 70.867 68.868 -0.012 0.000 1.051 21 T HN 0.616 nan 8.240 nan 0.000 0.470 22 c N 2.740 121.264 118.600 -0.127 0.000 2.369 22 c HA 0.750 5.319 4.570 -0.001 0.000 0.322 22 c C 0.030 173.964 174.090 -0.259 0.000 1.258 22 c CA -0.193 55.933 56.329 -0.339 0.000 1.487 22 c CB -0.014 41.879 42.510 -1.029 0.000 2.165 22 c HN 0.922 nan 8.230 nan 0.000 0.483 23 T N 5.228 119.702 114.554 -0.134 0.000 2.771 23 T HA 0.466 4.815 4.350 -0.001 0.000 0.281 23 T C -0.356 174.293 174.700 -0.084 0.000 0.982 23 T CA -0.252 61.792 62.100 -0.093 0.000 0.978 23 T CB 1.209 70.049 68.868 -0.045 0.000 0.930 23 T HN 0.566 nan 8.240 nan 0.000 0.447 24 V N 4.302 124.150 119.914 -0.110 0.000 2.394 24 V HA 0.619 4.738 4.120 -0.001 0.000 0.282 24 V C 0.270 176.343 176.094 -0.034 0.000 1.031 24 V CA -0.621 61.625 62.300 -0.090 0.000 0.881 24 V CB 1.226 32.922 31.823 -0.211 0.000 0.982 24 V HN 1.066 nan 8.190 nan 0.000 0.451 25 S N 2.471 118.173 115.700 0.003 0.000 2.568 25 S HA 0.784 5.253 4.470 -0.001 0.000 0.293 25 S C 0.637 175.254 174.600 0.028 0.000 1.089 25 S CA -0.040 58.167 58.200 0.013 0.000 0.945 25 S CB 1.858 65.066 63.200 0.013 0.000 1.077 25 S HN 2.038 nan 8.310 nan 0.000 0.485 26 G N 0.201 109.017 108.800 0.027 0.000 2.155 26 G HA2 0.218 4.177 3.960 -0.001 0.000 0.257 26 G HA3 0.218 4.177 3.960 -0.001 0.000 0.257 26 G C 0.590 175.514 174.900 0.042 0.000 0.983 26 G CA 0.261 45.381 45.100 0.032 0.000 0.676 26 G HN 1.799 nan 8.290 nan 0.000 0.528 27 G N -1.827 107.001 108.800 0.047 0.000 2.570 27 G HA2 0.940 4.899 3.960 -0.001 0.000 0.310 27 G HA3 0.940 4.899 3.960 -0.001 0.000 0.310 27 G C -0.581 174.365 174.900 0.076 0.000 1.266 27 G CA 0.665 45.808 45.100 0.071 0.000 0.825 27 G HN 1.833 nan 8.290 nan 0.000 0.483 28 S N -1.258 114.521 115.700 0.132 0.000 2.579 28 S HA 0.533 5.003 4.470 -0.001 0.000 0.272 28 S C 0.675 175.424 174.600 0.249 0.000 1.141 28 S CA -0.768 57.503 58.200 0.119 0.000 0.843 28 S CB 1.574 64.828 63.200 0.089 0.000 1.122 28 S HN 0.468 nan 8.310 nan 0.000 0.468 29 I N 1.195 121.829 120.570 0.107 0.000 2.315 29 I HA -0.052 4.118 4.170 -0.001 0.000 0.248 29 I C 1.745 178.123 176.117 0.435 0.000 1.117 29 I CA 1.105 62.510 61.300 0.175 0.000 1.404 29 I CB -1.214 36.724 38.000 -0.104 0.000 1.071 29 I HN 0.886 nan 8.210 nan 0.000 0.419 30 S N 0.963 116.745 115.700 0.137 0.000 2.702 30 S HA 0.082 4.551 4.470 -0.001 0.000 0.314 30 S C 1.345 175.777 174.600 -0.281 0.000 1.244 30 S CA 0.965 59.030 58.200 -0.225 0.000 1.058 30 S CB -0.108 62.959 63.200 -0.222 0.000 0.783 30 S HN 0.779 nan 8.310 nan 0.000 0.503 31 G N 3.382 111.655 108.800 -0.879 0.000 2.159 31 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.256 31 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.256 31 G C -0.052 174.507 174.900 -0.569 0.000 0.977 31 G CA 0.362 45.057 45.100 -0.674 0.000 0.652 31 G HN 0.664 nan 8.290 nan 0.000 0.531 32 F N -0.685 119.260 119.950 -0.009 0.000 2.603 32 F HA 0.721 5.247 4.527 -0.000 0.000 0.317 32 F C 0.468 176.156 175.800 -0.187 0.000 1.066 32 F CA -1.114 56.801 58.000 -0.140 0.000 0.941 32 F CB 1.455 40.169 39.000 -0.477 0.000 1.291 32 F HN 0.039 nan 8.300 nan 0.000 0.472 33 H N -0.552 118.499 119.070 -0.033 0.000 2.472 33 H HA 0.421 4.977 4.556 -0.001 0.000 0.335 33 H C -1.489 173.518 175.328 -0.534 0.000 1.136 33 H CA -0.672 55.324 56.048 -0.087 0.000 1.264 33 H CB 0.915 30.558 29.762 -0.200 0.000 1.486 33 H HN 0.452 nan 8.280 nan 0.000 0.517 34 W N 0.850 122.141 121.300 -0.016 0.000 2.915 34 W HA 0.617 5.276 4.660 -0.001 0.000 0.337 34 W C -0.536 175.837 176.519 -0.244 0.000 1.102 34 W CA -0.476 56.624 57.345 -0.409 0.000 1.224 34 W CB 1.911 30.563 29.460 -1.348 0.000 1.416 34 W HN 0.413 nan 8.180 nan 0.000 0.503 35 S N 0.499 116.254 115.700 0.091 0.000 2.632 35 S HA 0.589 5.058 4.470 -0.001 0.000 0.289 35 S C -1.781 172.837 174.600 0.030 0.000 1.115 35 S CA -0.751 57.557 58.200 0.181 0.000 0.889 35 S CB 1.307 64.688 63.200 0.302 0.000 1.116 35 S HN 0.387 nan 8.310 nan 0.000 0.486 36 W N 1.280 122.701 121.300 0.202 0.000 2.606 36 W HA 0.737 5.396 4.660 -0.002 0.000 0.332 36 W C -0.868 175.637 176.519 -0.024 0.000 1.052 36 W CA -0.398 57.031 57.345 0.141 0.000 1.223 36 W CB 0.832 30.404 29.460 0.186 0.000 1.383 36 W HN 0.321 nan 8.180 nan 0.000 0.524 37 I N 3.171 123.874 120.570 0.221 0.000 2.582 37 I HA 0.507 4.676 4.170 -0.001 0.000 0.292 37 I C -0.236 176.012 176.117 0.219 0.000 1.066 37 I CA -1.121 60.252 61.300 0.122 0.000 1.053 37 I CB 1.878 39.836 38.000 -0.070 0.000 1.241 37 I HN 0.417 nan 8.210 nan 0.000 0.421 38 R N 3.860 124.389 120.500 0.049 0.000 2.888 38 R HA 0.819 5.158 4.340 -0.001 0.000 0.266 38 R C -1.172 175.107 176.300 -0.035 0.000 1.020 38 R CA -0.981 55.007 56.100 -0.188 0.000 0.963 38 R CB 1.935 31.773 30.300 -0.770 0.000 1.197 38 R HN 0.610 nan 8.270 nan 0.000 0.481 39 Q N 1.450 121.209 119.800 -0.068 0.000 2.483 39 Q HA 0.361 4.700 4.340 -0.001 0.000 0.245 39 Q C -2.654 173.338 176.000 -0.014 0.000 0.902 39 Q CA -2.088 53.735 55.803 0.033 0.000 0.767 39 Q CB 2.489 31.332 28.738 0.176 0.000 1.341 39 Q HN 0.450 nan 8.270 nan 0.000 0.453 40 P HA 0.071 nan 4.420 nan 0.000 0.268 40 P C -2.587 174.729 177.300 0.027 0.000 1.208 40 P CA -0.833 62.266 63.100 -0.001 0.000 0.777 40 P CB 0.001 31.702 31.700 0.002 0.000 0.875 41 P HA -0.017 nan 4.420 nan 0.000 0.262 41 P C 0.908 178.239 177.300 0.052 0.000 1.199 41 P CA 1.115 64.248 63.100 0.054 0.000 0.763 41 P CB -0.081 31.661 31.700 0.069 0.000 0.790 42 G N 2.484 111.317 108.800 0.055 0.000 2.179 42 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 42 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 42 G C 0.229 175.156 174.900 0.044 0.000 0.977 42 G CA 0.253 45.383 45.100 0.051 0.000 0.641 42 G HN 0.563 nan 8.290 nan 0.000 0.533 43 K N -0.359 120.066 120.400 0.043 0.000 2.400 43 K HA 0.665 4.984 4.320 -0.001 0.000 0.249 43 K C 1.038 177.665 176.600 0.045 0.000 1.069 43 K CA -0.493 55.817 56.287 0.039 0.000 0.965 43 K CB 0.830 33.349 32.500 0.031 0.000 1.365 43 K HN 0.228 nan 8.250 nan 0.000 0.539 44 G N 0.268 109.096 108.800 0.046 0.000 2.543 44 G HA2 0.457 4.416 3.960 -0.001 0.000 0.290 44 G HA3 0.457 4.416 3.960 -0.001 0.000 0.290 44 G C -0.688 174.254 174.900 0.071 0.000 1.310 44 G CA -0.787 44.346 45.100 0.055 0.000 1.025 44 G HN 0.266 nan 8.290 nan 0.000 0.502 45 L N -0.078 121.199 121.223 0.090 0.000 2.312 45 L HA 0.444 4.783 4.340 -0.001 0.000 0.281 45 L C 0.190 177.137 176.870 0.128 0.000 1.070 45 L CA -0.298 54.617 54.840 0.125 0.000 0.805 45 L CB 1.617 43.768 42.059 0.154 0.000 1.174 45 L HN 0.545 nan 8.230 nan 0.000 0.434 46 E N 2.806 123.080 120.200 0.124 0.000 2.216 46 E HA 0.162 4.512 4.350 -0.001 0.000 0.260 46 E C -1.470 175.238 176.600 0.180 0.000 0.880 46 E CA -0.779 55.705 56.400 0.140 0.000 0.765 46 E CB 1.376 31.128 29.700 0.086 0.000 1.174 46 E HN 0.468 nan 8.360 nan 0.000 0.417 47 Y N 5.200 125.559 120.300 0.098 0.000 2.425 47 Y HA 0.156 4.704 4.550 -0.002 0.000 0.331 47 Y C 0.242 176.233 175.900 0.151 0.000 1.157 47 Y CA 0.250 58.419 58.100 0.114 0.000 1.372 47 Y CB 0.621 39.197 38.460 0.194 0.000 1.253 47 Y HN 0.614 nan 8.280 nan 0.000 0.536 48 I N 4.166 124.537 120.570 -0.333 0.000 2.810 48 I HA 0.331 4.501 4.170 -0.001 0.000 0.262 48 I C 1.149 177.008 176.117 -0.429 0.000 1.131 48 I CA 0.746 61.914 61.300 -0.219 0.000 1.453 48 I CB 0.216 38.244 38.000 0.045 0.000 1.161 48 I HN 0.855 nan 8.210 nan 0.000 0.444 49 G N -0.266 108.046 108.800 -0.814 0.000 2.313 49 G HA2 0.347 4.306 3.960 -0.001 0.000 0.296 49 G HA3 0.347 4.306 3.960 -0.001 0.000 0.296 49 G C -2.081 172.800 174.900 -0.032 0.000 1.356 49 G CA -0.534 44.319 45.100 -0.412 0.000 0.833 49 G HN 0.041 nan 8.290 nan 0.000 0.552 50 Y N -1.062 119.334 120.300 0.160 0.000 2.576 50 Y HA 0.887 5.436 4.550 -0.002 0.000 0.346 50 Y C -0.955 175.059 175.900 0.190 0.000 1.018 50 Y CA -2.086 56.147 58.100 0.223 0.000 1.050 50 Y CB 1.928 40.549 38.460 0.268 0.000 1.280 50 Y HN 0.763 nan 8.280 nan 0.000 0.474 51 I N 3.138 124.014 120.570 0.510 0.000 2.619 51 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 51 I C -1.693 174.719 176.117 0.492 0.000 1.100 51 I CA -1.027 60.527 61.300 0.423 0.000 1.043 51 I CB 1.546 39.733 38.000 0.311 0.000 1.239 51 I HN 0.816 nan 8.210 nan 0.000 0.420 52 Y N 6.853 127.314 120.300 0.269 0.000 2.316 52 Y HA 0.141 4.690 4.550 -0.001 0.000 0.324 52 Y C 0.688 176.617 175.900 0.048 0.000 1.267 52 Y CA -0.746 57.368 58.100 0.023 0.000 1.311 52 Y CB 0.769 39.175 38.460 -0.090 0.000 1.267 52 Y HN 0.622 nan 8.280 nan 0.000 0.516 53 Y N 0.106 120.198 120.300 -0.347 0.000 2.315 53 Y HA -0.124 4.425 4.550 -0.002 0.000 0.288 53 Y C 1.863 177.633 175.900 -0.217 0.000 1.154 53 Y CA 1.457 59.424 58.100 -0.221 0.000 1.229 53 Y CB -0.945 37.359 38.460 -0.260 0.000 0.980 53 Y HN 0.397 nan 8.280 nan 0.000 0.540 54 S N -0.900 114.038 115.700 -1.270 0.000 2.527 54 S HA 0.365 4.834 4.470 -0.001 0.000 0.222 54 S C 1.722 176.164 174.600 -0.264 0.000 0.985 54 S CA 0.366 58.075 58.200 -0.819 0.000 0.921 54 S CB -0.164 62.511 63.200 -0.875 0.000 0.772 54 S HN 1.067 nan 8.310 nan 0.000 0.529 55 G N 1.070 109.802 108.800 -0.113 0.000 2.255 55 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.196 55 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.196 55 G C 0.139 175.089 174.900 0.083 0.000 0.998 55 G CA -0.150 44.962 45.100 0.021 0.000 0.656 55 G HN 1.128 nan 8.290 nan 0.000 0.490 56 S N 0.929 116.700 115.700 0.120 0.000 2.562 56 S HA 0.590 5.059 4.470 -0.001 0.000 0.281 56 S C 0.357 175.037 174.600 0.132 0.000 1.333 56 S CA 0.842 59.120 58.200 0.131 0.000 1.052 56 S CB 1.596 64.903 63.200 0.178 0.000 0.884 56 S HN 1.577 nan 8.310 nan 0.000 0.506 57 T N -1.599 112.928 114.554 -0.046 0.000 2.907 57 T HA 0.773 5.122 4.350 -0.001 0.000 0.290 57 T C -0.549 173.780 174.700 -0.618 0.000 1.066 57 T CA -0.862 61.054 62.100 -0.308 0.000 1.012 57 T CB 1.752 70.334 68.868 -0.476 0.000 1.184 57 T HN 0.803 nan 8.240 nan 0.000 0.522 58 S N 0.187 115.281 115.700 -1.010 0.000 2.566 58 S HA 0.612 5.082 4.470 -0.001 0.000 0.273 58 S C -1.990 172.198 174.600 -0.686 0.000 1.157 58 S CA -0.796 56.876 58.200 -0.881 0.000 0.938 58 S CB 0.594 63.189 63.200 -1.007 0.000 1.087 58 S HN 0.681 nan 8.310 nan 0.000 0.474 59 Y N 2.356 122.599 120.300 -0.095 0.000 2.468 59 Y HA 0.421 4.970 4.550 -0.002 0.000 0.342 59 Y C 0.684 176.619 175.900 0.058 0.000 1.021 59 Y CA -1.052 57.028 58.100 -0.033 0.000 1.079 59 Y CB 1.208 39.655 38.460 -0.022 0.000 1.226 59 Y HN 0.748 nan 8.280 nan 0.000 0.460 60 N N 3.456 122.315 118.700 0.265 0.000 2.365 60 N HA -0.029 4.711 4.740 -0.001 0.000 0.265 60 N C -1.880 173.735 175.510 0.174 0.000 1.288 60 N CA -0.912 52.295 53.050 0.262 0.000 0.869 60 N CB 0.789 39.415 38.487 0.232 0.000 1.071 60 N HN 0.333 nan 8.380 nan 0.000 0.480 61 P HA -0.180 nan 4.420 nan 0.000 0.219 61 P C 1.018 178.363 177.300 0.077 0.000 1.146 61 P CA 1.047 64.207 63.100 0.099 0.000 0.808 61 P CB 0.081 31.828 31.700 0.079 0.000 0.779 62 S N -1.489 114.260 115.700 0.082 0.000 2.474 62 S HA -0.054 4.416 4.470 -0.001 0.000 0.235 62 S C 1.502 176.128 174.600 0.042 0.000 0.997 62 S CA 0.945 59.181 58.200 0.059 0.000 0.949 62 S CB -1.076 62.164 63.200 0.067 0.000 0.766 62 S HN 0.148 nan 8.310 nan 0.000 0.517 63 L N 0.668 121.918 121.223 0.045 0.000 2.966 63 L HA 0.298 4.637 4.340 -0.001 0.000 0.262 63 L C 2.073 178.928 176.870 -0.024 0.000 1.165 63 L CA -0.047 54.798 54.840 0.008 0.000 0.978 63 L CB 0.054 42.115 42.059 0.003 0.000 1.337 63 L HN 0.336 nan 8.230 nan 0.000 0.563 64 K N 0.452 120.861 120.400 0.015 0.000 2.218 64 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 64 K C 1.812 178.394 176.600 -0.030 0.000 1.046 64 K CA 1.867 58.163 56.287 0.015 0.000 0.933 64 K CB -0.375 32.167 32.500 0.071 0.000 0.728 64 K HN 0.288 nan 8.250 nan 0.000 0.454 65 S N 0.082 115.766 115.700 -0.026 0.000 2.603 65 S HA 0.119 4.589 4.470 -0.001 0.000 0.220 65 S C 1.472 176.038 174.600 -0.056 0.000 0.967 65 S CA -0.312 57.869 58.200 -0.031 0.000 0.920 65 S CB 0.083 63.273 63.200 -0.017 0.000 0.773 65 S HN 0.425 nan 8.310 nan 0.000 0.529 66 R N -0.713 119.736 120.500 -0.085 0.000 2.568 66 R HA 0.398 4.737 4.340 -0.001 0.000 0.254 66 R C -0.495 175.712 176.300 -0.156 0.000 0.925 66 R CA 0.048 56.088 56.100 -0.100 0.000 1.025 66 R CB 0.965 31.220 30.300 -0.075 0.000 1.428 66 R HN 0.333 nan 8.270 nan 0.000 0.573 67 V N 1.707 121.480 119.914 -0.236 0.000 2.630 67 V HA 0.593 4.712 4.120 -0.001 0.000 0.305 67 V C -0.772 174.981 176.094 -0.569 0.000 1.046 67 V CA -0.304 61.785 62.300 -0.353 0.000 0.934 67 V CB 1.934 33.545 31.823 -0.352 0.000 1.003 67 V HN 0.365 nan 8.190 nan 0.000 0.451 68 S N 6.218 121.658 115.700 -0.434 0.000 2.607 68 S HA 0.823 5.293 4.470 -0.001 0.000 0.273 68 S C -1.050 173.510 174.600 -0.067 0.000 1.148 68 S CA -0.946 57.033 58.200 -0.368 0.000 0.833 68 S CB 1.981 65.104 63.200 -0.128 0.000 1.130 68 S HN 0.647 nan 8.310 nan 0.000 0.470 69 M N 1.927 121.665 119.600 0.231 0.000 2.572 69 M HA 0.677 5.156 4.480 -0.001 0.000 0.299 69 M C -0.810 175.670 176.300 0.300 0.000 1.205 69 M CA -0.481 55.020 55.300 0.336 0.000 0.876 69 M CB 2.723 35.653 32.600 0.550 0.000 1.728 69 M HN 1.020 nan 8.290 nan 0.000 0.458 70 S N 0.499 116.372 115.700 0.289 0.000 2.661 70 S HA 0.876 5.346 4.470 -0.001 0.000 0.285 70 S C -1.499 173.259 174.600 0.262 0.000 1.138 70 S CA -0.872 57.461 58.200 0.223 0.000 0.855 70 S CB 2.246 65.531 63.200 0.141 0.000 1.136 70 S HN 0.659 nan 8.310 nan 0.000 0.484 71 V N 0.791 120.818 119.914 0.188 0.000 2.709 71 V HA 0.648 4.767 4.120 -0.001 0.000 0.308 71 V C -1.847 174.310 176.094 0.105 0.000 1.062 71 V CA -0.505 61.900 62.300 0.175 0.000 0.901 71 V CB 1.986 33.896 31.823 0.145 0.000 1.003 71 V HN 1.083 nan 8.190 nan 0.000 0.425 72 D N 3.799 124.250 120.400 0.085 0.000 2.434 72 D HA 0.223 4.863 4.640 -0.001 0.000 0.275 72 D C 1.280 177.601 176.300 0.035 0.000 1.172 72 D CA 0.395 54.425 54.000 0.051 0.000 0.916 72 D CB 1.507 42.330 40.800 0.039 0.000 1.041 72 D HN 0.784 nan 8.370 nan 0.000 0.501 73 T N -0.772 113.808 114.554 0.043 0.000 2.897 73 T HA -0.214 4.135 4.350 -0.001 0.000 0.271 73 T C 1.848 176.563 174.700 0.025 0.000 1.084 73 T CA 1.554 63.679 62.100 0.041 0.000 1.123 73 T CB -0.146 68.771 68.868 0.082 0.000 0.865 73 T HN 0.234 nan 8.240 nan 0.000 0.496 74 S N 1.650 117.364 115.700 0.023 0.000 2.406 74 S HA -0.011 4.459 4.470 -0.001 0.000 0.228 74 S C 2.095 176.699 174.600 0.008 0.000 1.020 74 S CA 0.262 58.472 58.200 0.016 0.000 0.965 74 S CB -0.374 62.836 63.200 0.016 0.000 0.798 74 S HN 0.598 nan 8.310 nan 0.000 0.488 75 R N 0.714 121.217 120.500 0.004 0.000 2.334 75 R HA 0.312 4.652 4.340 -0.001 0.000 0.216 75 R C -0.316 175.973 176.300 -0.017 0.000 0.905 75 R CA 0.228 56.326 56.100 -0.004 0.000 1.064 75 R CB -0.266 30.032 30.300 -0.003 0.000 1.046 75 R HN 0.491 nan 8.270 nan 0.000 0.508 76 N N 1.710 120.397 118.700 -0.022 0.000 2.725 76 N HA -0.213 4.526 4.740 -0.001 0.000 0.251 76 N C -1.167 174.291 175.510 -0.086 0.000 1.031 76 N CA 0.744 53.759 53.050 -0.058 0.000 0.720 76 N CB -0.579 37.878 38.487 -0.050 0.000 0.930 76 N HN 0.338 nan 8.380 nan 0.000 0.543 77 Q N -0.153 119.618 119.800 -0.048 0.000 2.451 77 Q HA 0.757 5.097 4.340 -0.001 0.000 0.281 77 Q C -0.779 175.267 176.000 0.078 0.000 1.099 77 Q CA -0.990 54.792 55.803 -0.036 0.000 0.806 77 Q CB 1.968 30.690 28.738 -0.027 0.000 1.419 77 Q HN 0.319 nan 8.270 nan 0.000 0.427 78 F N -2.142 117.754 119.950 -0.091 0.000 2.643 78 F HA 0.876 5.401 4.527 -0.003 0.000 0.314 78 F C -0.933 175.020 175.800 0.254 0.000 1.096 78 F CA -0.738 57.285 58.000 0.038 0.000 0.953 78 F CB 1.771 40.763 39.000 -0.013 0.000 1.345 78 F HN 0.353 nan 8.300 nan 0.000 0.468 79 S N 1.360 117.283 115.700 0.373 0.000 2.627 79 S HA 0.784 5.253 4.470 -0.001 0.000 0.283 79 S C -1.944 172.815 174.600 0.265 0.000 1.127 79 S CA -0.691 57.660 58.200 0.252 0.000 0.863 79 S CB 2.087 65.341 63.200 0.089 0.000 1.121 79 S HN 0.845 nan 8.310 nan 0.000 0.479 80 L N 1.546 122.637 121.223 -0.220 0.000 2.386 80 L HA 0.676 5.016 4.340 -0.001 0.000 0.271 80 L C -1.062 175.595 176.870 -0.354 0.000 0.993 80 L CA 0.002 54.563 54.840 -0.464 0.000 0.819 80 L CB 1.648 42.919 42.059 -1.315 0.000 1.294 80 L HN 0.720 nan 8.230 nan 0.000 0.414 81 E N 3.732 123.784 120.200 -0.247 0.000 2.288 81 E HA 0.832 5.182 4.350 -0.001 0.000 0.268 81 E C -1.610 174.858 176.600 -0.221 0.000 0.885 81 E CA -0.819 55.449 56.400 -0.220 0.000 0.767 81 E CB 2.826 32.439 29.700 -0.144 0.000 1.220 81 E HN 0.591 nan 8.360 nan 0.000 0.427 82 V N -1.364 118.515 119.914 -0.058 0.000 3.062 82 V HA 0.631 4.750 4.120 -0.001 0.000 0.261 82 V C -0.726 175.342 176.094 -0.043 0.000 1.772 82 V CA -0.841 61.429 62.300 -0.050 0.000 0.967 82 V CB 1.113 32.899 31.823 -0.062 0.000 1.331 82 V HN 0.872 nan 8.190 nan 0.000 0.459 83 T N -0.399 114.136 114.554 -0.033 0.000 2.742 83 T HA 0.853 5.203 4.350 -0.001 0.000 0.282 83 T C 1.209 175.890 174.700 -0.032 0.000 1.025 83 T CA -0.010 62.068 62.100 -0.037 0.000 1.020 83 T CB 1.640 70.488 68.868 -0.033 0.000 1.317 83 T HN 2.259 nan 8.240 nan 0.000 0.538 84 A N 0.139 122.933 122.820 -0.044 0.000 2.076 84 A HA 0.231 4.551 4.320 -0.001 0.000 0.220 84 A C 2.439 180.009 177.584 -0.023 0.000 1.160 84 A CA 1.934 53.944 52.037 -0.045 0.000 0.653 84 A CB -1.527 17.431 19.000 -0.070 0.000 0.801 84 A HN 1.353 nan 8.150 nan 0.000 0.455 85 A N -0.398 122.413 122.820 -0.016 0.000 2.121 85 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 85 A C 1.396 178.990 177.584 0.016 0.000 1.154 85 A CA 1.470 53.505 52.037 -0.004 0.000 0.679 85 A CB -0.267 18.731 19.000 -0.004 0.000 0.795 85 A HN 0.486 nan 8.150 nan 0.000 0.458 86 D N -0.473 119.946 120.400 0.032 0.000 2.339 86 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 86 D C -0.044 176.343 176.300 0.146 0.000 1.050 86 D CA 0.360 54.416 54.000 0.093 0.000 0.856 86 D CB -0.054 40.796 40.800 0.084 0.000 0.922 86 D HN 0.177 nan 8.370 nan 0.000 0.518 87 T N 1.621 116.222 114.554 0.078 0.000 2.817 87 T HA 0.421 4.771 4.350 -0.001 0.000 0.295 87 T C 0.176 174.926 174.700 0.083 0.000 0.958 87 T CA 0.090 62.244 62.100 0.089 0.000 1.157 87 T CB 0.761 69.652 68.868 0.039 0.000 0.898 87 T HN 0.158 nan 8.240 nan 0.000 0.536 88 A N 3.164 126.062 122.820 0.130 0.000 2.549 88 A HA 0.552 4.871 4.320 -0.001 0.000 0.291 88 A C -0.964 176.646 177.584 0.043 0.000 1.034 88 A CA -0.828 51.211 52.037 0.004 0.000 0.655 88 A CB 0.755 19.620 19.000 -0.225 0.000 1.299 88 A HN 0.555 nan 8.150 nan 0.000 0.427 89 V N 1.544 121.422 119.914 -0.060 0.000 2.488 89 V HA 0.342 4.461 4.120 -0.001 0.000 0.277 89 V C -0.906 175.033 176.094 -0.259 0.000 1.046 89 V CA 0.286 62.515 62.300 -0.118 0.000 0.986 89 V CB 0.214 31.908 31.823 -0.216 0.000 0.989 89 V HN 0.637 nan 8.190 nan 0.000 0.475 90 Y N 4.604 124.793 120.300 -0.185 0.000 2.331 90 Y HA 0.571 5.122 4.550 0.002 0.000 0.338 90 Y C -0.252 175.640 175.900 -0.014 0.000 0.992 90 Y CA -0.671 57.418 58.100 -0.018 0.000 1.121 90 Y CB 1.121 39.601 38.460 0.034 0.000 1.184 90 Y HN 0.526 nan 8.280 nan 0.000 0.469 91 Y N 1.834 122.383 120.300 0.416 0.000 2.409 91 Y HA 0.513 5.065 4.550 0.004 0.000 0.339 91 Y C 0.312 176.326 175.900 0.191 0.000 1.033 91 Y CA -1.394 56.907 58.100 0.336 0.000 1.094 91 Y CB 1.110 39.804 38.460 0.391 0.000 1.210 91 Y HN 0.687 nan 8.280 nan 0.000 0.456 92 c N 0.806 119.439 118.600 0.056 0.000 2.364 92 c HA 1.012 5.582 4.570 -0.001 0.000 0.356 92 c C 0.126 174.158 174.090 -0.097 0.000 1.201 92 c CA -0.691 55.398 56.329 -0.399 0.000 2.227 92 c CB 0.190 42.116 42.510 -0.973 0.000 2.387 92 c HN 1.033 nan 8.230 nan 0.000 0.546 93 A N 1.898 124.679 122.820 -0.065 0.000 2.612 93 A HA 0.831 5.151 4.320 -0.001 0.000 0.293 93 A C -0.950 176.653 177.584 0.033 0.000 1.075 93 A CA -0.721 51.213 52.037 -0.171 0.000 0.680 93 A CB 1.178 19.692 19.000 -0.810 0.000 1.279 93 A HN 1.030 nan 8.150 nan 0.000 0.411 94 R N 0.590 121.023 120.500 -0.111 0.000 2.474 94 R HA 0.541 4.880 4.340 -0.001 0.000 0.295 94 R C -1.416 174.736 176.300 -0.247 0.000 0.980 94 R CA -0.493 55.328 56.100 -0.465 0.000 0.934 94 R CB 0.917 30.790 30.300 -0.711 0.000 1.101 94 R HN 0.781 nan 8.270 nan 0.000 0.469 95 D N 3.268 123.493 120.400 -0.292 0.000 2.272 95 D HA 0.381 5.020 4.640 -0.001 0.000 0.247 95 D C -0.632 175.582 176.300 -0.142 0.000 0.990 95 D CA -0.068 53.764 54.000 -0.280 0.000 0.931 95 D CB 1.296 41.933 40.800 -0.270 0.000 1.195 95 D HN 0.350 nan 8.370 nan 0.000 0.477 96 F N -1.914 117.874 119.950 -0.271 0.000 2.692 96 F HA 0.877 5.401 4.527 -0.006 0.000 0.320 96 F C 0.333 175.974 175.800 -0.264 0.000 1.123 96 F CA -0.705 57.176 58.000 -0.197 0.000 0.961 96 F CB 1.472 40.398 39.000 -0.125 0.000 1.383 96 F HN 0.540 nan 8.300 nan 0.000 0.483 97 G N 0.732 109.557 108.800 0.042 0.000 2.591 97 G HA2 0.381 4.340 3.960 -0.001 0.000 0.104 97 G HA3 0.381 4.340 3.960 -0.001 0.000 0.104 97 G C -2.032 172.841 174.900 -0.046 0.000 1.097 97 G CA -0.423 44.626 45.100 -0.085 0.000 1.076 97 G HN 0.891 nan 8.290 nan 0.000 0.485 98 E N -1.105 119.032 120.200 -0.106 0.000 2.248 98 E HA 0.677 5.027 4.350 -0.001 0.000 0.267 98 E C -1.588 174.974 176.600 -0.063 0.000 0.877 98 E CA -0.827 55.536 56.400 -0.061 0.000 0.759 98 E CB 1.864 31.522 29.700 -0.070 0.000 1.182 98 E HN 0.521 nan 8.360 nan 0.000 0.418 99 Y N 4.592 124.812 120.300 -0.133 0.000 2.774 99 Y HA 0.419 4.968 4.550 -0.002 0.000 0.305 99 Y C -1.428 174.416 175.900 -0.093 0.000 1.067 99 Y CA -0.601 57.415 58.100 -0.139 0.000 1.304 99 Y CB 0.143 38.526 38.460 -0.128 0.000 1.209 99 Y HN 0.351 nan 8.280 nan 0.000 0.543 100 F N 1.089 120.807 119.950 -0.386 0.000 2.427 100 F HA 0.272 4.795 4.527 -0.006 0.000 0.348 100 F C 0.865 176.827 175.800 0.271 0.000 1.125 100 F CA -1.235 56.644 58.000 -0.202 0.000 0.989 100 F CB 0.986 39.668 39.000 -0.531 0.000 1.165 100 F HN 0.192 nan 8.300 nan 0.000 0.442 101 D N 1.518 122.180 120.400 0.436 0.000 2.277 101 D HA 0.036 4.675 4.640 -0.001 0.000 0.209 101 D C 0.138 176.633 176.300 0.325 0.000 0.970 101 D CA 0.668 54.911 54.000 0.405 0.000 0.874 101 D CB 0.478 41.421 40.800 0.239 0.000 0.982 101 D HN 0.268 nan 8.370 nan 0.000 0.504 102 L N 0.407 121.748 121.223 0.197 0.000 2.341 102 L HA 0.430 4.769 4.340 -0.001 0.000 0.278 102 L C -1.491 175.490 176.870 0.184 0.000 1.005 102 L CA -0.525 54.443 54.840 0.212 0.000 0.818 102 L CB 1.966 44.081 42.059 0.093 0.000 1.259 102 L HN -0.054 nan 8.230 nan 0.000 0.418 103 W N 2.290 123.650 121.300 0.101 0.000 2.844 103 W HA 0.718 5.389 4.660 0.018 0.000 0.340 103 W C 0.581 177.175 176.519 0.125 0.000 1.093 103 W CA -0.725 56.677 57.345 0.095 0.000 1.212 103 W CB 1.586 31.049 29.460 0.006 0.000 1.422 103 W HN 0.661 nan 8.180 nan 0.000 0.515 104 G N 0.436 109.463 108.800 0.379 0.000 2.611 104 G HA2 0.118 4.077 3.960 -0.001 0.000 0.273 104 G HA3 0.118 4.077 3.960 -0.001 0.000 0.273 104 G C 0.285 175.425 174.900 0.401 0.000 1.305 104 G CA -0.351 44.936 45.100 0.311 0.000 1.010 104 G HN 0.604 nan 8.290 nan 0.000 0.509 105 Q N -0.567 119.409 119.800 0.294 0.000 2.398 105 Q HA 0.250 4.590 4.340 -0.001 0.000 0.204 105 Q C 1.148 177.337 176.000 0.314 0.000 0.932 105 Q CA 0.560 56.532 55.803 0.281 0.000 0.916 105 Q CB 0.320 29.157 28.738 0.166 0.000 1.024 105 Q HN 0.996 nan 8.270 nan 0.000 0.504 106 G N 0.968 109.907 108.800 0.232 0.000 2.719 106 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 106 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 106 G C -0.737 174.128 174.900 -0.058 0.000 1.201 106 G CA -0.206 44.800 45.100 -0.157 0.000 0.768 106 G HN 0.053 nan 8.290 nan 0.000 0.629 107 T N 0.925 115.448 114.554 -0.051 0.000 2.881 107 T HA 0.561 4.910 4.350 -0.001 0.000 0.290 107 T C -0.150 174.569 174.700 0.032 0.000 1.000 107 T CA -0.441 61.667 62.100 0.014 0.000 0.978 107 T CB 1.164 70.058 68.868 0.044 0.000 0.997 107 T HN 1.541 nan 8.240 nan 0.000 0.443 108 L N 6.511 127.753 121.223 0.031 0.000 2.360 108 L HA 0.624 4.964 4.340 -0.001 0.000 0.276 108 L C -0.874 176.036 176.870 0.067 0.000 1.121 108 L CA 0.230 55.107 54.840 0.062 0.000 0.845 108 L CB 0.679 42.770 42.059 0.053 0.000 1.143 108 L HN 0.458 nan 8.230 nan 0.000 0.452 109 V N 4.506 124.489 119.914 0.115 0.000 2.409 109 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 109 V C 0.006 176.145 176.094 0.074 0.000 1.020 109 V CA -0.517 61.807 62.300 0.041 0.000 0.848 109 V CB 1.641 33.409 31.823 -0.091 0.000 0.990 109 V HN 0.846 nan 8.190 nan 0.000 0.430 110 T N 4.475 119.058 114.554 0.048 0.000 2.770 110 T HA 0.434 4.783 4.350 -0.001 0.000 0.283 110 T C -0.209 174.502 174.700 0.018 0.000 0.988 110 T CA -0.320 61.818 62.100 0.062 0.000 0.957 110 T CB 1.431 70.368 68.868 0.115 0.000 0.930 110 T HN 0.328 nan 8.240 nan 0.000 0.443 111 V N 3.909 123.821 119.914 -0.003 0.000 2.353 111 V HA 0.668 4.787 4.120 -0.001 0.000 0.264 111 V C 0.238 176.284 176.094 -0.080 0.000 1.049 111 V CA -0.148 62.127 62.300 -0.041 0.000 0.896 111 V CB 0.613 32.414 31.823 -0.037 0.000 1.025 111 V HN 0.942 nan 8.190 nan 0.000 0.475 112 S N 2.828 118.465 115.700 -0.105 0.000 2.565 112 S HA 0.275 4.744 4.470 -0.001 0.000 0.274 112 S C 0.897 175.392 174.600 -0.175 0.000 1.144 112 S CA 0.099 58.179 58.200 -0.200 0.000 0.849 112 S CB 1.952 64.967 63.200 -0.309 0.000 1.103 112 S HN 0.906 nan 8.310 nan 0.000 0.455 113 S N 2.694 118.267 115.700 -0.212 0.000 2.481 113 S HA 0.268 4.737 4.470 -0.001 0.000 0.231 113 S C 1.471 175.997 174.600 -0.124 0.000 0.996 113 S CA 1.157 59.270 58.200 -0.144 0.000 0.942 113 S CB -0.573 62.548 63.200 -0.131 0.000 0.768 113 S HN 2.374 nan 8.310 nan 0.000 0.520 114 A N 0.046 122.731 122.820 -0.225 0.000 2.979 114 A HA -0.162 4.157 4.320 -0.001 0.000 0.260 114 A C 0.710 178.342 177.584 0.080 0.000 1.282 114 A CA 0.725 52.745 52.037 -0.028 0.000 0.971 114 A CB -2.763 16.299 19.000 0.103 0.000 1.124 114 A HN 0.672 nan 8.150 nan 0.000 0.826 115 S N 1.369 117.047 115.700 -0.036 0.000 2.537 115 S HA 0.363 4.832 4.470 -0.001 0.000 0.286 115 S C 0.740 175.466 174.600 0.210 0.000 1.299 115 S CA 0.693 58.928 58.200 0.058 0.000 1.067 115 S CB 0.544 63.744 63.200 0.000 0.000 0.864 115 S HN 0.587 nan 8.310 nan 0.000 0.494 116 T N 4.766 119.452 114.554 0.220 0.000 2.779 116 T HA 0.229 4.578 4.350 -0.001 0.000 0.296 116 T C 0.131 174.977 174.700 0.243 0.000 0.938 116 T CA -0.008 62.261 62.100 0.282 0.000 1.119 116 T CB 0.141 69.121 68.868 0.187 0.000 0.891 116 T HN 0.456 nan 8.240 nan 0.000 0.526 117 K N 2.390 122.976 120.400 0.311 0.000 2.541 117 K HA 0.540 4.860 4.320 -0.001 0.000 0.250 117 K C 0.186 176.889 176.600 0.171 0.000 0.950 117 K CA -0.690 55.721 56.287 0.205 0.000 0.805 117 K CB 1.389 33.983 32.500 0.157 0.000 1.166 117 K HN 0.735 nan 8.250 nan 0.000 0.430 118 G N 3.982 112.864 108.800 0.137 0.000 2.503 118 G HA2 0.308 4.268 3.960 -0.001 0.000 0.257 118 G HA3 0.308 4.268 3.960 -0.001 0.000 0.257 118 G C -2.416 172.474 174.900 -0.017 0.000 1.214 118 G CA -1.003 44.136 45.100 0.067 0.000 0.839 118 G HN 0.436 nan 8.290 nan 0.000 0.559 119 P HA 0.230 nan 4.420 nan 0.000 0.277 119 P C -0.233 177.003 177.300 -0.107 0.000 1.240 119 P CA -0.379 62.693 63.100 -0.048 0.000 0.798 119 P CB 1.408 33.047 31.700 -0.102 0.000 0.979 120 S N 0.254 115.861 115.700 -0.154 0.000 2.586 120 S HA 0.349 4.819 4.470 -0.001 0.000 0.274 120 S C -0.027 174.251 174.600 -0.537 0.000 1.281 120 S CA -0.490 57.484 58.200 -0.376 0.000 1.035 120 S CB 0.470 63.383 63.200 -0.479 0.000 0.962 120 S HN 0.212 nan 8.310 nan 0.000 0.512 121 V N 4.125 123.674 119.914 -0.608 0.000 2.407 121 V HA 0.491 4.610 4.120 -0.001 0.000 0.291 121 V C -1.217 174.582 176.094 -0.492 0.000 1.018 121 V CA -0.579 61.457 62.300 -0.439 0.000 0.842 121 V CB 0.678 32.361 31.823 -0.233 0.000 0.996 121 V HN 0.710 nan 8.190 nan 0.000 0.426 122 F N 6.314 126.273 119.950 0.014 0.000 2.469 122 F HA 0.630 5.156 4.527 -0.002 0.000 0.332 122 F C -2.120 173.700 175.800 0.034 0.000 1.103 122 F CA -2.955 55.058 58.000 0.022 0.000 0.979 122 F CB 2.003 41.018 39.000 0.024 0.000 1.137 122 F HN 0.275 nan 8.300 nan 0.000 0.463 123 P HA 0.253 nan 4.420 nan 0.000 0.280 123 P C -0.949 176.450 177.300 0.166 0.000 1.244 123 P CA -0.190 63.014 63.100 0.174 0.000 0.784 123 P CB 1.348 33.136 31.700 0.147 0.000 0.913 124 L N 2.564 123.885 121.223 0.162 0.000 2.297 124 L HA 0.459 4.799 4.340 -0.001 0.000 0.277 124 L C 0.927 177.853 176.870 0.093 0.000 1.040 124 L CA -0.895 54.013 54.840 0.114 0.000 0.867 124 L CB 0.808 42.931 42.059 0.107 0.000 1.244 124 L HN 0.371 nan 8.230 nan 0.000 0.433 125 A N 5.564 128.427 122.820 0.072 0.000 2.445 125 A HA 0.468 4.787 4.320 -0.001 0.000 0.242 125 A C -2.051 175.550 177.584 0.029 0.000 1.075 125 A CA -0.882 51.191 52.037 0.059 0.000 0.777 125 A CB -0.356 18.675 19.000 0.052 0.000 1.013 125 A HN 0.438 nan 8.150 nan 0.000 0.493 126 P HA 0.118 nan 4.420 nan 0.000 0.268 126 P C 0.115 177.413 177.300 -0.002 0.000 1.205 126 P CA 0.012 63.105 63.100 -0.011 0.000 0.771 126 P CB 0.670 32.354 31.700 -0.027 0.000 0.858 127 S N 1.674 117.369 115.700 -0.009 0.000 2.579 127 S HA 0.185 4.654 4.470 -0.001 0.000 0.275 127 S C 0.392 174.990 174.600 -0.003 0.000 1.345 127 S CA -0.631 57.566 58.200 -0.005 0.000 1.031 127 S CB -0.260 62.935 63.200 -0.009 0.000 0.892 127 S HN 0.533 nan 8.310 nan 0.000 0.529 128 S N 1.561 117.261 115.700 0.000 0.000 2.516 128 S HA 0.369 4.839 4.470 -0.001 0.000 0.282 128 S C -0.630 173.970 174.600 -0.001 0.000 1.286 128 S CA -0.638 57.563 58.200 0.002 0.000 1.066 128 S CB -0.397 62.806 63.200 0.004 0.000 0.884 128 S HN 0.763 nan 8.310 nan 0.000 0.491 129 K N 1.983 122.382 120.400 -0.000 0.000 2.535 129 K HA 0.446 4.765 4.320 -0.001 0.000 0.250 129 K C -0.424 176.176 176.600 0.001 0.000 0.948 129 K CA -0.482 55.804 56.287 -0.002 0.000 0.796 129 K CB 2.297 34.793 32.500 -0.006 0.000 1.216 129 K HN 0.789 nan 8.250 nan 0.000 0.432 130 S N 0.245 115.946 115.700 0.001 0.000 2.677 130 S HA 0.456 4.925 4.470 -0.001 0.000 0.290 130 S C -0.294 174.307 174.600 0.001 0.000 1.124 130 S CA -0.443 57.759 58.200 0.002 0.000 1.017 130 S CB 0.924 64.126 63.200 0.002 0.000 1.215 130 S HN 0.599 nan 8.310 nan 0.000 0.524 131 T N 1.313 115.868 114.554 0.002 0.000 3.501 131 T HA -0.114 4.236 4.350 -0.001 0.000 0.411 131 T C 0.789 175.490 174.700 0.002 0.000 0.766 131 T CA 1.545 63.646 62.100 0.002 0.000 2.129 131 T CB -2.739 66.129 68.868 0.001 0.000 1.711 131 T HN 2.309 nan 8.240 nan 0.000 0.712 132 S N -1.078 114.624 115.700 0.003 0.000 2.580 132 S HA -0.327 4.143 4.470 -0.001 0.000 0.251 132 S C 2.688 177.290 174.600 0.003 0.000 1.281 132 S CA 2.052 60.254 58.200 0.004 0.000 1.558 132 S CB -1.866 61.336 63.200 0.003 0.000 1.996 132 S HN 2.690 nan 8.310 nan 0.000 0.656 133 G N 1.012 109.812 108.800 0.001 0.000 2.284 133 G HA2 0.119 4.078 3.960 -0.001 0.000 0.261 133 G HA3 0.119 4.078 3.960 -0.001 0.000 0.261 133 G C 1.210 176.106 174.900 -0.006 0.000 0.997 133 G CA 0.721 45.820 45.100 -0.002 0.000 0.621 133 G HN 2.466 nan 8.290 nan 0.000 0.534 134 G N -0.864 107.933 108.800 -0.004 0.000 2.629 134 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.313 134 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.313 134 G C 0.459 175.352 174.900 -0.013 0.000 1.217 134 G CA 1.422 46.518 45.100 -0.007 0.000 0.994 134 G HN 1.713 nan 8.290 nan 0.000 0.549 135 T N 1.162 115.704 114.554 -0.020 0.000 2.934 135 T HA 0.705 5.054 4.350 -0.001 0.000 0.283 135 T C 0.352 175.025 174.700 -0.044 0.000 1.005 135 T CA 0.561 62.641 62.100 -0.034 0.000 1.041 135 T CB 1.669 70.516 68.868 -0.036 0.000 1.042 135 T HN 1.713 nan 8.240 nan 0.000 0.505 136 A N 1.070 123.847 122.820 -0.071 0.000 2.365 136 A HA 0.827 5.147 4.320 -0.001 0.000 0.318 136 A C -0.537 176.969 177.584 -0.130 0.000 1.091 136 A CA -0.919 51.066 52.037 -0.086 0.000 0.763 136 A CB 1.153 20.102 19.000 -0.084 0.000 1.248 136 A HN 1.028 nan 8.150 nan 0.000 0.442 137 A N 1.875 124.631 122.820 -0.108 0.000 2.287 137 A HA 0.711 5.031 4.320 -0.001 0.000 0.317 137 A C -1.008 176.499 177.584 -0.129 0.000 1.220 137 A CA -0.273 51.688 52.037 -0.126 0.000 0.835 137 A CB 0.106 19.063 19.000 -0.072 0.000 1.180 137 A HN 0.750 nan 8.150 nan 0.000 0.500 138 L N 1.746 122.846 121.223 -0.205 0.000 2.341 138 L HA 0.926 5.266 4.340 -0.001 0.000 0.267 138 L C 0.646 177.472 176.870 -0.073 0.000 1.009 138 L CA -0.068 54.690 54.840 -0.137 0.000 0.819 138 L CB 2.061 43.992 42.059 -0.214 0.000 1.323 138 L HN 0.865 nan 8.230 nan 0.000 0.425 139 G N -0.705 108.188 108.800 0.155 0.000 2.727 139 G HA2 0.653 4.612 3.960 -0.001 0.000 0.289 139 G HA3 0.653 4.612 3.960 -0.001 0.000 0.289 139 G C -2.009 173.146 174.900 0.425 0.000 1.418 139 G CA -0.478 44.822 45.100 0.334 0.000 0.818 139 G HN 0.619 nan 8.290 nan 0.000 0.486 140 c N -0.287 118.532 118.600 0.366 0.000 2.535 140 c HA 0.645 5.214 4.570 -0.001 0.000 0.319 140 c C -0.545 173.633 174.090 0.145 0.000 1.171 140 c CA -0.606 55.831 56.329 0.181 0.000 1.394 140 c CB 0.766 43.274 42.510 -0.003 0.000 1.990 140 c HN 0.770 nan 8.230 nan 0.000 0.466 141 L N 4.761 126.072 121.223 0.147 0.000 2.264 141 L HA 0.699 5.039 4.340 -0.001 0.000 0.289 141 L C -0.590 176.342 176.870 0.105 0.000 1.044 141 L CA 0.224 55.158 54.840 0.157 0.000 0.807 141 L CB 1.102 43.302 42.059 0.235 0.000 1.192 141 L HN 0.502 nan 8.230 nan 0.000 0.425 142 V N 5.303 125.273 119.914 0.093 0.000 2.277 142 V HA 0.413 4.532 4.120 -0.001 0.000 0.269 142 V C -0.018 176.174 176.094 0.164 0.000 1.036 142 V CA -0.650 61.677 62.300 0.045 0.000 0.821 142 V CB 0.695 32.513 31.823 -0.010 0.000 1.052 142 V HN 0.729 nan 8.190 nan 0.000 0.462 143 K N 3.340 123.804 120.400 0.107 0.000 2.235 143 K HA 0.492 4.811 4.320 -0.001 0.000 0.266 143 K C -0.377 176.312 176.600 0.150 0.000 0.980 143 K CA -0.112 56.273 56.287 0.163 0.000 0.849 143 K CB 0.677 33.313 32.500 0.227 0.000 1.098 143 K HN 0.566 nan 8.250 nan 0.000 0.445 144 D N 2.804 123.277 120.400 0.122 0.000 2.848 144 D HA -0.224 4.415 4.640 -0.001 0.000 0.245 144 D C -1.269 175.085 176.300 0.089 0.000 1.122 144 D CA 1.177 55.210 54.000 0.055 0.000 0.769 144 D CB -1.366 39.469 40.800 0.058 0.000 1.025 144 D HN 0.524 nan 8.370 nan 0.000 0.423 145 Y N -1.336 118.983 120.300 0.031 0.000 2.598 145 Y HA 0.825 5.374 4.550 -0.001 0.000 0.340 145 Y C -0.960 175.051 175.900 0.185 0.000 1.038 145 Y CA -1.728 56.333 58.100 -0.066 0.000 1.100 145 Y CB 1.636 39.859 38.460 -0.396 0.000 1.281 145 Y HN -0.008 nan 8.280 nan 0.000 0.488 146 F N 3.292 123.337 119.950 0.157 0.000 2.654 146 F HA 0.633 5.159 4.527 -0.002 0.000 0.314 146 F C -3.060 172.969 175.800 0.380 0.000 1.116 146 F CA -1.978 56.178 58.000 0.260 0.000 1.017 146 F CB 2.330 41.419 39.000 0.149 0.000 1.285 146 F HN 0.458 nan 8.300 nan 0.000 0.448 147 P HA 0.250 nan 4.420 nan 0.000 0.310 147 P C -0.950 176.266 177.300 -0.139 0.000 1.309 147 P CA -0.286 62.307 63.100 -0.846 0.000 0.769 147 P CB 1.080 32.250 31.700 -0.882 0.000 1.327 148 E N 0.263 120.238 120.200 -0.376 0.000 2.408 148 E HA 0.179 4.528 4.350 -0.001 0.000 0.259 148 E C -1.710 174.827 176.600 -0.104 0.000 1.110 148 E CA -0.645 55.629 56.400 -0.209 0.000 0.929 148 E CB -0.389 29.071 29.700 -0.401 0.000 0.971 148 E HN 0.443 nan 8.360 nan 0.000 0.438 149 P HA 0.424 nan 4.420 nan 0.000 0.295 149 P C -0.987 176.290 177.300 -0.039 0.000 1.303 149 P CA -0.674 62.402 63.100 -0.039 0.000 0.907 149 P CB 1.446 33.107 31.700 -0.064 0.000 1.322 150 V N -0.101 119.737 119.914 -0.126 0.000 2.823 150 V HA 0.547 4.666 4.120 -0.001 0.000 0.312 150 V C 0.187 176.207 176.094 -0.123 0.000 1.072 150 V CA -0.386 61.788 62.300 -0.209 0.000 0.937 150 V CB 2.070 33.580 31.823 -0.522 0.000 1.013 150 V HN 0.886 nan 8.190 nan 0.000 0.430 151 T N 1.184 115.673 114.554 -0.108 0.000 2.888 151 T HA 0.854 5.203 4.350 -0.001 0.000 0.284 151 T C -0.935 173.711 174.700 -0.090 0.000 1.017 151 T CA -0.693 61.362 62.100 -0.075 0.000 1.022 151 T CB 1.751 70.582 68.868 -0.062 0.000 1.013 151 T HN 0.401 nan 8.240 nan 0.000 0.465 152 V N 2.535 122.410 119.914 -0.065 0.000 2.686 152 V HA 0.752 4.871 4.120 -0.001 0.000 0.306 152 V C 0.000 176.046 176.094 -0.081 0.000 1.065 152 V CA -0.802 61.431 62.300 -0.112 0.000 0.894 152 V CB 1.746 33.512 31.823 -0.095 0.000 1.004 152 V HN 1.314 nan 8.190 nan 0.000 0.424 153 S N 2.399 118.007 115.700 -0.154 0.000 2.709 153 S HA 0.852 5.322 4.470 -0.001 0.000 0.302 153 S C -1.717 172.758 174.600 -0.209 0.000 1.127 153 S CA -0.796 57.372 58.200 -0.054 0.000 0.905 153 S CB 2.023 65.219 63.200 -0.008 0.000 1.151 153 S HN 0.538 nan 8.310 nan 0.000 0.510 154 W N 0.613 121.942 121.300 0.049 0.000 2.656 154 W HA 0.532 5.191 4.660 -0.002 0.000 0.327 154 W C -0.307 176.255 176.519 0.071 0.000 1.041 154 W CA -0.246 57.145 57.345 0.076 0.000 1.229 154 W CB 0.938 30.459 29.460 0.100 0.000 1.397 154 W HN 0.841 nan 8.180 nan 0.000 0.479 155 N N 1.757 120.623 118.700 0.277 0.000 2.727 155 N HA -0.245 4.494 4.740 -0.001 0.000 0.249 155 N C 0.229 175.797 175.510 0.096 0.000 1.048 155 N CA 1.654 54.804 53.050 0.166 0.000 0.714 155 N CB -1.723 36.872 38.487 0.180 0.000 0.959 155 N HN 0.521 nan 8.380 nan 0.000 0.544 156 S N -3.235 112.500 115.700 0.059 0.000 3.476 156 S HA -0.144 4.325 4.470 -0.001 0.000 0.309 156 S C 1.343 175.968 174.600 0.042 0.000 1.222 156 S CA 1.741 59.958 58.200 0.029 0.000 0.922 156 S CB -1.546 61.664 63.200 0.017 0.000 1.023 156 S HN 1.752 nan 8.310 nan 0.000 0.591 157 G N -0.512 108.333 108.800 0.075 0.000 2.176 157 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.232 157 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.232 157 G C 0.778 175.725 174.900 0.079 0.000 0.986 157 G CA 0.841 45.986 45.100 0.075 0.000 0.643 157 G HN 1.669 nan 8.290 nan 0.000 0.522 158 A N -0.925 121.945 122.820 0.084 0.000 2.066 158 A HA 0.582 4.901 4.320 -0.001 0.000 0.218 158 A C 1.109 178.745 177.584 0.088 0.000 1.157 158 A CA 1.623 53.702 52.037 0.070 0.000 0.670 158 A CB 0.086 19.120 19.000 0.057 0.000 0.804 158 A HN 1.264 nan 8.150 nan 0.000 0.453 159 L N 0.784 122.088 121.223 0.134 0.000 2.295 159 L HA 0.474 4.813 4.340 -0.001 0.000 0.281 159 L C 0.838 177.786 176.870 0.130 0.000 1.018 159 L CA 0.751 55.676 54.840 0.142 0.000 0.841 159 L CB 1.447 43.638 42.059 0.221 0.000 1.218 159 L HN 0.269 nan 8.230 nan 0.000 0.424 160 T N -1.058 113.540 114.554 0.074 0.000 2.989 160 T HA 0.147 4.496 4.350 -0.001 0.000 0.250 160 T C 0.820 175.529 174.700 0.015 0.000 0.981 160 T CA 0.407 62.540 62.100 0.055 0.000 0.980 160 T CB -0.113 68.780 68.868 0.041 0.000 1.133 160 T HN 0.456 nan 8.240 nan 0.000 0.489 161 S N 1.193 116.897 115.700 0.006 0.000 2.515 161 S HA 0.421 4.890 4.470 -0.001 0.000 0.285 161 S C 1.604 176.179 174.600 -0.041 0.000 1.265 161 S CA 0.783 58.974 58.200 -0.015 0.000 1.079 161 S CB -0.688 62.508 63.200 -0.007 0.000 0.877 161 S HN 1.450 nan 8.310 nan 0.000 0.493 162 G N 3.093 111.863 108.800 -0.051 0.000 2.159 162 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.256 162 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.256 162 G C 0.085 174.933 174.900 -0.086 0.000 0.977 162 G CA 0.102 45.160 45.100 -0.069 0.000 0.652 162 G HN 0.968 nan 8.290 nan 0.000 0.531 163 V N 1.377 121.253 119.914 -0.064 0.000 2.546 163 V HA 0.621 4.741 4.120 -0.001 0.000 0.284 163 V C 0.265 176.397 176.094 0.063 0.000 1.050 163 V CA -0.442 61.841 62.300 -0.029 0.000 0.981 163 V CB 1.621 33.476 31.823 0.053 0.000 0.990 163 V HN 0.443 nan 8.190 nan 0.000 0.474 164 H N 2.334 121.413 119.070 0.014 0.000 3.108 164 H HA 0.419 4.973 4.556 -0.002 0.000 0.329 164 H C -0.740 174.616 175.328 0.046 0.000 0.978 164 H CA -0.521 55.491 56.048 -0.059 0.000 1.413 164 H CB 1.566 31.250 29.762 -0.129 0.000 1.670 164 H HN 0.629 nan 8.280 nan 0.000 0.512 165 T N 6.181 120.920 114.554 0.307 0.000 2.767 165 T HA 0.362 4.711 4.350 -0.001 0.000 0.284 165 T C -0.137 174.650 174.700 0.146 0.000 0.973 165 T CA -0.299 61.966 62.100 0.275 0.000 0.996 165 T CB 0.145 69.139 68.868 0.211 0.000 0.927 165 T HN 0.209 nan 8.240 nan 0.000 0.456 166 F N 3.328 123.331 119.950 0.088 0.000 2.397 166 F HA 0.457 4.983 4.527 -0.003 0.000 0.331 166 F C -1.774 174.075 175.800 0.082 0.000 1.090 166 F CA -2.514 55.511 58.000 0.042 0.000 1.065 166 F CB 0.333 39.304 39.000 -0.047 0.000 1.184 166 F HN 0.340 nan 8.300 nan 0.000 0.499 167 P HA 0.150 nan 4.420 nan 0.000 0.268 167 P C -0.896 176.529 177.300 0.207 0.000 1.208 167 P CA -0.212 62.997 63.100 0.181 0.000 0.777 167 P CB 0.450 32.238 31.700 0.146 0.000 0.875 168 A N 2.351 125.290 122.820 0.199 0.000 2.386 168 A HA 0.327 4.646 4.320 -0.001 0.000 0.248 168 A C -0.104 177.613 177.584 0.222 0.000 1.082 168 A CA -0.351 51.830 52.037 0.241 0.000 0.789 168 A CB 0.244 19.422 19.000 0.296 0.000 1.025 168 A HN 0.441 nan 8.150 nan 0.000 0.490 169 V N 2.814 122.839 119.914 0.184 0.000 2.509 169 V HA 0.486 4.605 4.120 -0.001 0.000 0.284 169 V C -0.564 175.574 176.094 0.073 0.000 1.047 169 V CA -0.669 61.701 62.300 0.117 0.000 0.952 169 V CB 1.246 33.105 31.823 0.059 0.000 0.988 169 V HN 0.851 nan 8.190 nan 0.000 0.469 170 L N 7.231 128.447 121.223 -0.011 0.000 2.257 170 L HA 0.496 4.835 4.340 -0.001 0.000 0.290 170 L C 0.112 176.874 176.870 -0.180 0.000 1.044 170 L CA 0.388 55.070 54.840 -0.264 0.000 0.810 170 L CB 1.092 42.996 42.059 -0.258 0.000 1.193 170 L HN 0.789 nan 8.230 nan 0.000 0.425 171 Q N 1.884 121.559 119.800 -0.208 0.000 2.256 171 Q HA 0.274 4.613 4.340 -0.001 0.000 0.232 171 Q C 1.163 177.091 176.000 -0.120 0.000 0.965 171 Q CA 0.195 55.924 55.803 -0.124 0.000 0.908 171 Q CB 1.011 29.687 28.738 -0.103 0.000 1.209 171 Q HN 0.797 nan 8.270 nan 0.000 0.489 172 S N -0.748 114.905 115.700 -0.079 0.000 2.507 172 S HA -0.146 4.323 4.470 -0.001 0.000 0.235 172 S C 1.610 176.162 174.600 -0.080 0.000 0.988 172 S CA 1.072 59.230 58.200 -0.069 0.000 0.944 172 S CB -0.300 62.873 63.200 -0.046 0.000 0.762 172 S HN 0.641 nan 8.310 nan 0.000 0.526 173 S N 0.381 116.026 115.700 -0.091 0.000 2.561 173 S HA 0.397 4.866 4.470 -0.001 0.000 0.225 173 S C 1.717 176.234 174.600 -0.137 0.000 0.977 173 S CA 0.478 58.620 58.200 -0.097 0.000 0.926 173 S CB -0.720 62.431 63.200 -0.082 0.000 0.769 173 S HN 1.389 nan 8.310 nan 0.000 0.533 174 G N 0.589 109.288 108.800 -0.167 0.000 2.176 174 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.253 174 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.253 174 G C -0.071 174.674 174.900 -0.258 0.000 0.979 174 G CA 0.385 45.354 45.100 -0.219 0.000 0.641 174 G HN 0.543 nan 8.290 nan 0.000 0.530 175 L N -0.503 120.584 121.223 -0.227 0.000 2.352 175 L HA 0.720 5.059 4.340 -0.001 0.000 0.269 175 L C 0.420 177.071 176.870 -0.364 0.000 1.034 175 L CA -1.525 53.206 54.840 -0.182 0.000 0.806 175 L CB 0.966 42.971 42.059 -0.090 0.000 1.244 175 L HN 0.063 nan 8.230 nan 0.000 0.447 176 Y N -0.285 119.812 120.300 -0.339 0.000 2.376 176 Y HA 0.457 5.006 4.550 -0.003 0.000 0.325 176 Y C 0.334 175.921 175.900 -0.521 0.000 1.199 176 Y CA -0.199 57.580 58.100 -0.536 0.000 1.206 176 Y CB 1.901 39.766 38.460 -0.991 0.000 1.229 176 Y HN 0.449 nan 8.280 nan 0.000 0.480 177 S N 2.152 117.845 115.700 -0.012 0.000 2.546 177 S HA 0.782 5.251 4.470 -0.001 0.000 0.274 177 S C -1.611 173.152 174.600 0.270 0.000 1.121 177 S CA -0.768 57.538 58.200 0.176 0.000 0.887 177 S CB 1.741 65.012 63.200 0.118 0.000 1.094 177 S HN 0.517 nan 8.310 nan 0.000 0.474 178 L N -0.806 120.608 121.223 0.320 0.000 2.403 178 L HA 0.995 5.334 4.340 -0.001 0.000 0.253 178 L C -0.692 176.282 176.870 0.174 0.000 1.045 178 L CA -0.507 54.474 54.840 0.236 0.000 0.845 178 L CB 1.454 43.672 42.059 0.265 0.000 1.447 178 L HN 0.492 nan 8.230 nan 0.000 0.411 179 S N -0.281 115.515 115.700 0.160 0.000 2.570 179 S HA 0.847 5.316 4.470 -0.001 0.000 0.286 179 S C -1.080 173.675 174.600 0.259 0.000 1.099 179 S CA -0.630 57.657 58.200 0.144 0.000 0.913 179 S CB 1.752 64.969 63.200 0.028 0.000 1.085 179 S HN 0.906 nan 8.310 nan 0.000 0.480 180 S N 1.113 116.991 115.700 0.297 0.000 2.536 180 S HA 0.816 5.285 4.470 -0.001 0.000 0.287 180 S C -1.413 173.480 174.600 0.490 0.000 1.101 180 S CA -0.454 58.017 58.200 0.451 0.000 0.950 180 S CB 0.903 64.384 63.200 0.469 0.000 1.056 180 S HN 0.486 nan 8.310 nan 0.000 0.481 181 V N 3.659 123.810 119.914 0.395 0.000 2.789 181 V HA 0.742 4.861 4.120 -0.001 0.000 0.311 181 V C -0.616 175.408 176.094 -0.116 0.000 1.073 181 V CA -0.750 61.638 62.300 0.146 0.000 0.921 181 V CB 1.853 33.751 31.823 0.125 0.000 1.009 181 V HN 0.713 nan 8.190 nan 0.000 0.426 182 V N 3.611 123.228 119.914 -0.495 0.000 2.656 182 V HA 0.767 4.886 4.120 -0.001 0.000 0.307 182 V C -0.019 175.827 176.094 -0.413 0.000 1.051 182 V CA -0.085 61.860 62.300 -0.592 0.000 0.893 182 V CB 2.563 33.704 31.823 -1.137 0.000 0.999 182 V HN 1.090 nan 8.190 nan 0.000 0.426 183 T N 4.357 118.753 114.554 -0.263 0.000 2.767 183 T HA 0.760 5.109 4.350 -0.001 0.000 0.284 183 T C -0.427 174.149 174.700 -0.206 0.000 0.973 183 T CA -0.323 61.659 62.100 -0.196 0.000 0.996 183 T CB 1.154 69.962 68.868 -0.099 0.000 0.927 183 T HN 1.357 nan 8.240 nan 0.000 0.456 184 V N -0.365 119.418 119.914 -0.218 0.000 3.130 184 V HA 0.864 4.983 4.120 -0.001 0.000 0.310 184 V C -2.973 173.070 176.094 -0.085 0.000 1.158 184 V CA -3.164 59.032 62.300 -0.174 0.000 1.029 184 V CB 1.939 33.560 31.823 -0.336 0.000 1.057 184 V HN 0.736 nan 8.190 nan 0.000 0.436 185 P HA 0.252 nan 4.420 nan 0.000 0.271 185 P C 0.476 177.783 177.300 0.012 0.000 1.216 185 P CA 0.138 63.239 63.100 0.001 0.000 0.776 185 P CB 1.458 33.173 31.700 0.023 0.000 0.881 186 S N 1.617 117.319 115.700 0.004 0.000 2.428 186 S HA -0.119 4.350 4.470 -0.001 0.000 0.230 186 S C 1.986 176.604 174.600 0.030 0.000 1.014 186 S CA 1.472 59.679 58.200 0.012 0.000 0.957 186 S CB -0.700 62.502 63.200 0.003 0.000 0.784 186 S HN 0.728 nan 8.310 nan 0.000 0.499 187 S N 2.257 117.974 115.700 0.028 0.000 2.400 187 S HA -0.109 4.361 4.470 -0.001 0.000 0.232 187 S C 1.570 176.193 174.600 0.038 0.000 1.025 187 S CA 1.330 59.547 58.200 0.028 0.000 0.993 187 S CB -0.494 62.720 63.200 0.022 0.000 0.808 187 S HN 0.557 nan 8.310 nan 0.000 0.478 188 S N 0.332 116.067 115.700 0.058 0.000 2.575 188 S HA 0.422 4.892 4.470 -0.001 0.000 0.237 188 S C 1.151 175.809 174.600 0.097 0.000 0.975 188 S CA -0.490 57.748 58.200 0.064 0.000 0.960 188 S CB -0.435 62.802 63.200 0.062 0.000 0.822 188 S HN 0.432 nan 8.310 nan 0.000 0.472 189 L N 0.983 122.270 121.223 0.108 0.000 2.265 189 L HA 0.038 4.377 4.340 -0.001 0.000 0.215 189 L C 2.483 179.412 176.870 0.098 0.000 1.117 189 L CA 1.320 56.246 54.840 0.144 0.000 0.782 189 L CB -0.491 41.629 42.059 0.102 0.000 0.914 189 L HN 0.610 nan 8.230 nan 0.000 0.441 190 G N -1.525 107.311 108.800 0.059 0.000 2.744 190 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.211 190 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.211 190 G C 1.475 176.387 174.900 0.019 0.000 1.146 190 G CA 0.858 45.981 45.100 0.038 0.000 0.787 190 G HN 0.414 nan 8.290 nan 0.000 0.534 191 T N -3.113 111.448 114.554 0.012 0.000 3.023 191 T HA 0.310 4.660 4.350 -0.001 0.000 0.253 191 T C 0.594 175.266 174.700 -0.047 0.000 1.038 191 T CA -0.106 61.988 62.100 -0.010 0.000 0.962 191 T CB 0.542 69.408 68.868 -0.004 0.000 1.018 191 T HN 0.150 nan 8.240 nan 0.000 0.521 192 Q N 1.706 121.460 119.800 -0.076 0.000 2.330 192 Q HA 0.517 4.856 4.340 -0.001 0.000 0.269 192 Q C -1.191 174.595 176.000 -0.356 0.000 1.022 192 Q CA -0.230 55.433 55.803 -0.234 0.000 0.796 192 Q CB 1.835 30.386 28.738 -0.310 0.000 1.271 192 Q HN 0.134 nan 8.270 nan 0.000 0.450 193 T N 4.281 118.641 114.554 -0.324 0.000 2.856 193 T HA 0.393 4.743 4.350 -0.001 0.000 0.292 193 T C -1.004 173.462 174.700 -0.391 0.000 0.980 193 T CA 0.124 62.089 62.100 -0.225 0.000 1.091 193 T CB 0.170 68.985 68.868 -0.089 0.000 0.936 193 T HN 0.414 nan 8.240 nan 0.000 0.503 194 Y N 2.946 123.321 120.300 0.125 0.000 2.335 194 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 194 Y C 0.080 176.136 175.900 0.260 0.000 0.977 194 Y CA -1.182 57.052 58.100 0.223 0.000 1.114 194 Y CB 1.097 39.690 38.460 0.222 0.000 1.182 194 Y HN 0.324 nan 8.280 nan 0.000 0.463 195 I N 3.601 124.405 120.570 0.391 0.000 2.466 195 I HA 0.262 4.432 4.170 -0.001 0.000 0.289 195 I C -0.380 175.699 176.117 -0.063 0.000 1.026 195 I CA -1.082 60.309 61.300 0.152 0.000 1.078 195 I CB 1.272 39.308 38.000 0.059 0.000 1.249 195 I HN 0.699 nan 8.210 nan 0.000 0.429 196 c N 4.902 123.243 118.600 -0.433 0.000 2.307 196 c HA 0.561 5.131 4.570 -0.001 0.000 0.340 196 c C -0.080 173.726 174.090 -0.474 0.000 1.275 196 c CA -0.743 55.010 56.329 -0.960 0.000 1.811 196 c CB -0.069 41.619 42.510 -1.370 0.000 2.372 196 c HN 0.708 nan 8.230 nan 0.000 0.531 197 N N 3.555 122.017 118.700 -0.398 0.000 2.485 197 N HA 0.386 5.125 4.740 -0.001 0.000 0.243 197 N C -0.750 174.629 175.510 -0.218 0.000 0.987 197 N CA -0.174 52.741 53.050 -0.226 0.000 0.940 197 N CB 1.835 40.237 38.487 -0.143 0.000 1.122 197 N HN 0.643 nan 8.380 nan 0.000 0.509 198 V N 2.463 122.265 119.914 -0.188 0.000 2.472 198 V HA 0.343 4.462 4.120 -0.001 0.000 0.290 198 V C 0.107 176.127 176.094 -0.123 0.000 1.037 198 V CA -0.731 61.468 62.300 -0.167 0.000 0.908 198 V CB 1.597 33.315 31.823 -0.176 0.000 0.985 198 V HN 0.588 nan 8.190 nan 0.000 0.454 199 N N 2.095 120.727 118.700 -0.112 0.000 2.461 199 N HA 0.271 5.011 4.740 -0.001 0.000 0.284 199 N C -1.277 174.193 175.510 -0.066 0.000 1.049 199 N CA -0.541 52.460 53.050 -0.082 0.000 0.889 199 N CB 1.256 39.696 38.487 -0.079 0.000 1.365 199 N HN 0.791 nan 8.380 nan 0.000 0.499 200 H N 2.956 121.928 119.070 -0.162 0.000 2.690 200 H HA 0.367 4.922 4.556 -0.001 0.000 0.280 200 H C 0.767 176.034 175.328 -0.102 0.000 1.138 200 H CA -0.160 55.784 56.048 -0.173 0.000 1.241 200 H CB 0.678 30.332 29.762 -0.179 0.000 1.394 200 H HN 0.482 nan 8.280 nan 0.000 0.489 201 K N 3.968 124.184 120.400 -0.307 0.000 2.063 201 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 201 K C -0.894 175.514 176.600 -0.321 0.000 1.048 201 K CA 1.426 57.562 56.287 -0.253 0.000 0.928 201 K CB -0.680 31.715 32.500 -0.176 0.000 0.713 201 K HN 0.498 nan 8.250 nan 0.000 0.442 202 P HA -0.173 nan 4.420 nan 0.000 0.216 202 P C 1.180 178.357 177.300 -0.204 0.000 1.150 202 P CA 1.633 64.519 63.100 -0.357 0.000 0.843 202 P CB 0.046 31.496 31.700 -0.416 0.000 0.787 203 S N -2.858 112.719 115.700 -0.205 0.000 2.540 203 S HA 0.112 4.581 4.470 -0.001 0.000 0.218 203 S C 0.573 175.177 174.600 0.007 0.000 0.977 203 S CA -0.077 58.141 58.200 0.031 0.000 0.918 203 S CB -1.250 62.101 63.200 0.253 0.000 0.806 203 S HN 0.106 nan 8.310 nan 0.000 0.496 204 N N 0.696 119.364 118.700 -0.054 0.000 2.725 204 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 204 N C -1.050 174.454 175.510 -0.011 0.000 1.103 204 N CA 0.993 54.020 53.050 -0.038 0.000 0.707 204 N CB -1.897 36.573 38.487 -0.027 0.000 1.043 204 N HN 0.387 nan 8.380 nan 0.000 0.553 205 T N 1.155 115.721 114.554 0.020 0.000 2.729 205 T HA 0.246 4.596 4.350 -0.001 0.000 0.296 205 T C 0.287 174.980 174.700 -0.012 0.000 0.928 205 T CA -0.036 62.076 62.100 0.021 0.000 1.045 205 T CB 0.847 69.751 68.868 0.060 0.000 0.902 205 T HN 0.062 nan 8.240 nan 0.000 0.500 206 K N 2.756 123.137 120.400 -0.031 0.000 2.376 206 K HA 0.659 4.979 4.320 -0.001 0.000 0.257 206 K C -1.182 175.383 176.600 -0.058 0.000 0.939 206 K CA -0.766 55.492 56.287 -0.050 0.000 0.809 206 K CB 2.177 34.650 32.500 -0.046 0.000 1.121 206 K HN 0.282 nan 8.250 nan 0.000 0.425 207 V N 2.417 122.283 119.914 -0.079 0.000 2.709 207 V HA 0.256 4.376 4.120 -0.001 0.000 0.308 207 V C -0.983 175.052 176.094 -0.099 0.000 1.062 207 V CA -0.953 61.295 62.300 -0.085 0.000 0.901 207 V CB 2.106 33.866 31.823 -0.105 0.000 1.003 207 V HN 0.725 nan 8.190 nan 0.000 0.425 208 D N 3.580 123.933 120.400 -0.080 0.000 2.472 208 D HA 0.313 4.953 4.640 -0.001 0.000 0.234 208 D C -0.414 175.846 176.300 -0.067 0.000 1.088 208 D CA -0.507 53.444 54.000 -0.082 0.000 0.882 208 D CB 2.095 42.861 40.800 -0.056 0.000 1.037 208 D HN 0.307 nan 8.370 nan 0.000 0.520 209 K N 1.848 122.193 120.400 -0.091 0.000 2.263 209 K HA 0.162 4.482 4.320 -0.001 0.000 0.272 209 K C -0.181 176.419 176.600 -0.001 0.000 1.033 209 K CA -0.665 55.592 56.287 -0.049 0.000 0.884 209 K CB 1.097 33.557 32.500 -0.066 0.000 1.107 209 K HN 0.057 nan 8.250 nan 0.000 0.460 210 K N 3.060 123.485 120.400 0.041 0.000 2.322 210 K HA 0.217 4.536 4.320 -0.001 0.000 0.283 210 K C -1.063 175.617 176.600 0.132 0.000 1.042 210 K CA -0.465 55.878 56.287 0.093 0.000 0.958 210 K CB 0.642 33.186 32.500 0.074 0.000 0.984 210 K HN 0.314 nan 8.250 nan 0.000 0.473 211 V N 5.540 125.582 119.914 0.213 0.000 2.378 211 V HA 0.280 4.400 4.120 -0.001 0.000 0.288 211 V C -0.602 175.619 176.094 0.210 0.000 1.016 211 V CA -0.640 61.795 62.300 0.226 0.000 0.840 211 V CB 1.127 33.150 31.823 0.333 0.000 0.994 211 V HN 0.959 nan 8.190 nan 0.000 0.431 212 E N 5.671 125.959 120.200 0.148 0.000 2.393 212 E HA 0.651 5.001 4.350 -0.001 0.000 0.273 212 E C -3.061 173.593 176.600 0.091 0.000 0.918 212 E CA -2.458 54.019 56.400 0.129 0.000 0.773 212 E CB 2.447 32.212 29.700 0.108 0.000 1.275 212 E HN 0.365 nan 8.360 nan 0.000 0.451 213 P HA 0.032 nan 4.420 nan 0.000 0.266 213 P C -0.815 176.512 177.300 0.045 0.000 1.195 213 P CA 0.069 63.200 63.100 0.052 0.000 0.768 213 P CB 1.102 32.829 31.700 0.046 0.000 0.838 214 K N 0.703 121.124 120.400 0.035 0.000 2.385 214 K HA 0.465 4.784 4.320 -0.001 0.000 0.274 214 K C -0.097 176.516 176.600 0.022 0.000 0.981 214 K CA -0.725 55.579 56.287 0.029 0.000 1.400 214 K CB -0.173 32.343 32.500 0.026 0.000 2.019 214 K HN 0.522 nan 8.250 nan 0.000 0.855 215 S N -0.433 115.277 115.700 0.017 0.000 3.088 215 S HA -0.135 4.335 4.470 -0.001 0.000 0.857 215 S C -0.443 174.165 174.600 0.013 0.000 1.010 215 S CA -0.228 57.979 58.200 0.012 0.000 1.289 215 S CB -0.988 62.218 63.200 0.010 0.000 0.917 215 S HN 0.573 nan 8.310 nan 0.000 0.254 216 C N 0.000 119.306 119.300 0.010 0.000 2.653 216 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.024 59.018 0.010 0.000 1.963 216 C CB 0.000 27.745 27.740 0.009 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568