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 2f96_1_B DATA FIRST_RESID 19 DATA SEQUENCE RHPXARRFRG YLPVVVDVET GGFNSATDAL LEIAATTVGX DEKGFLFPEH DATA SEQUENCE TYFFRIEPFE GANIEPAALE FTGIKLDHPL RXAVQEEAAL TEIFRGIRKA DATA SEQUENCE LKANGCKRAI LVGHNSSFDL GFLNAAVART GIKRNPFHPF SSFDTATLAG DATA SEQUENCE LAYGQTVLAK ACQAAGXEFD NREAHSARYD TEKTAELFCG IVNRWKEXGG DATA SEQUENCE W 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.353 176.300 0.089 0.000 0.893 19 R CA 0.000 56.138 56.100 0.064 0.000 0.921 19 R CB 0.000 nan 30.300 nan 0.000 0.687 20 H N 1.455 120.544 119.070 0.031 0.000 2.972 20 H HA 0.357 4.913 4.556 0.001 0.000 0.343 20 H C -1.902 173.453 175.328 0.045 0.000 1.054 20 H CA 0.098 56.170 56.048 0.040 0.000 1.412 20 H CB 1.147 30.934 29.762 0.043 0.000 1.385 20 H HN 0.519 nan 8.280 nan 0.000 0.600 24 R N -0.094 120.471 120.500 0.108 0.000 2.240 24 R HA 0.100 4.441 4.340 0.001 0.000 0.203 24 R C 2.026 178.407 176.300 0.136 0.000 1.011 24 R CA 0.984 57.161 56.100 0.130 0.000 1.007 24 R CB 0.012 30.407 30.300 0.159 0.000 0.911 24 R HN 0.331 nan 8.270 nan 0.000 0.468 25 R N 0.530 120.976 120.500 -0.090 0.000 2.073 25 R HA -0.009 4.332 4.340 0.001 0.000 0.229 25 R C 0.357 176.175 176.300 -0.803 0.000 1.120 25 R CA 1.479 57.186 56.100 -0.655 0.000 0.967 25 R CB 0.072 29.768 30.300 -1.006 0.000 0.862 25 R HN 0.099 nan 8.270 nan 0.000 0.436 26 F N -0.550 119.403 119.950 0.006 0.000 2.841 26 F HA 0.387 4.915 4.527 0.001 0.000 0.358 26 F C 0.048 175.883 175.800 0.058 0.000 1.261 26 F CA -0.766 57.292 58.000 0.098 0.000 1.233 26 F CB 0.618 39.768 39.000 0.251 0.000 1.008 26 F HN -0.130 nan 8.300 nan 0.000 0.507 27 R N 1.336 121.904 120.500 0.112 0.000 3.423 27 R HA -0.170 4.171 4.340 0.001 0.000 0.271 27 R C 0.946 177.110 176.300 -0.226 0.000 1.093 27 R CA 0.576 56.660 56.100 -0.026 0.000 0.730 27 R CB -1.735 28.557 30.300 -0.013 0.000 1.190 27 R HN 0.970 nan 8.270 nan 0.000 0.437 28 G N -2.356 106.379 108.800 -0.107 0.000 2.179 28 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 28 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 28 G C -0.319 174.518 174.900 -0.105 0.000 0.977 28 G CA 0.449 45.467 45.100 -0.137 0.000 0.641 28 G HN 0.367 nan 8.290 nan 0.000 0.533 29 Y N -0.812 119.532 120.300 0.074 0.000 2.323 29 Y HA 0.674 5.225 4.550 0.001 0.000 0.331 29 Y C 0.415 176.337 175.900 0.038 0.000 1.092 29 Y CA -1.758 56.340 58.100 -0.003 0.000 1.150 29 Y CB 1.540 39.947 38.460 -0.088 0.000 1.200 29 Y HN 0.168 nan 8.280 nan 0.000 0.472 30 L N 6.983 128.276 121.223 0.117 0.000 2.257 30 L HA 0.562 4.903 4.340 0.001 0.000 0.290 30 L C -2.652 174.177 176.870 -0.068 0.000 1.044 30 L CA -2.243 52.622 54.840 0.042 0.000 0.810 30 L CB 0.835 42.877 42.059 -0.028 0.000 1.193 30 L HN 0.337 nan 8.230 nan 0.000 0.425 31 P HA 0.183 nan 4.420 nan 0.000 0.271 31 P C -1.346 175.882 177.300 -0.120 0.000 1.216 31 P CA -0.050 62.935 63.100 -0.192 0.000 0.771 31 P CB 0.973 32.562 31.700 -0.184 0.000 0.864 32 V N 4.489 124.339 119.914 -0.107 0.000 2.524 32 V HA 0.163 4.284 4.120 0.001 0.000 0.297 32 V C 0.002 176.128 176.094 0.053 0.000 1.035 32 V CA -0.818 61.498 62.300 0.027 0.000 0.867 32 V CB 2.203 34.094 31.823 0.115 0.000 1.004 32 V HN 0.210 nan 8.190 nan 0.000 0.426 33 V N 5.643 125.571 119.914 0.023 0.000 2.555 33 V HA 0.407 4.527 4.120 0.001 0.000 0.286 33 V C 0.059 176.210 176.094 0.095 0.000 1.044 33 V CA -0.083 62.225 62.300 0.013 0.000 1.026 33 V CB 1.409 33.239 31.823 0.013 0.000 0.981 33 V HN 0.614 nan 8.190 nan 0.000 0.480 34 V N 4.007 123.963 119.914 0.070 0.000 2.709 34 V HA 0.543 4.663 4.120 0.001 0.000 0.308 34 V C -0.853 175.303 176.094 0.103 0.000 1.062 34 V CA -0.599 61.751 62.300 0.082 0.000 0.901 34 V CB 2.186 34.000 31.823 -0.015 0.000 1.003 34 V HN 0.980 nan 8.190 nan 0.000 0.425 35 D N 2.032 122.516 120.400 0.139 0.000 2.780 35 D HA 0.679 5.319 4.640 0.001 0.000 0.242 35 D C -0.875 175.532 176.300 0.178 0.000 1.135 35 D CA -0.265 53.840 54.000 0.175 0.000 0.859 35 D CB 2.328 43.245 40.800 0.195 0.000 1.530 35 D HN 0.571 nan 8.370 nan 0.000 0.493 36 V N 0.372 120.390 119.914 0.173 0.000 2.815 36 V HA 0.746 4.866 4.120 0.001 0.000 0.314 36 V C -0.534 175.632 176.094 0.120 0.000 1.064 36 V CA -0.667 61.702 62.300 0.115 0.000 0.952 36 V CB 1.955 33.783 31.823 0.009 0.000 1.020 36 V HN 0.460 nan 8.190 nan 0.000 0.439 37 E N 2.254 122.504 120.200 0.084 0.000 2.202 37 E HA 0.693 5.044 4.350 0.001 0.000 0.272 37 E C -0.309 176.250 176.600 -0.068 0.000 0.951 37 E CA -0.208 56.218 56.400 0.043 0.000 0.813 37 E CB 2.249 32.008 29.700 0.098 0.000 1.151 37 E HN 1.099 nan 8.360 nan 0.000 0.398 38 T N -2.709 111.766 114.554 -0.131 0.000 2.841 38 T HA 0.494 4.844 4.350 0.001 0.000 0.296 38 T C 0.718 175.347 174.700 -0.119 0.000 1.166 38 T CA -0.606 61.367 62.100 -0.212 0.000 1.007 38 T CB 1.435 69.933 68.868 -0.616 0.000 1.253 38 T HN 0.342 nan 8.240 nan 0.000 0.511 39 G N -1.048 107.722 108.800 -0.049 0.000 3.088 39 G HA2 0.550 4.511 3.960 0.001 0.000 0.212 39 G HA3 0.550 4.511 3.960 0.001 0.000 0.212 39 G C 0.707 175.578 174.900 -0.049 0.000 1.173 39 G CA 0.164 45.242 45.100 -0.036 0.000 0.779 39 G HN 1.425 nan 8.290 nan 0.000 0.540 40 G N -1.236 107.508 108.800 -0.093 0.000 2.333 40 G HA2 0.265 4.226 3.960 0.001 0.000 0.288 40 G HA3 0.265 4.226 3.960 0.001 0.000 0.288 40 G C -0.406 174.436 174.900 -0.098 0.000 1.286 40 G CA -0.771 44.221 45.100 -0.181 0.000 0.865 40 G HN -0.038 nan 8.290 nan 0.000 0.506 41 F N 0.597 120.736 119.950 0.315 0.000 2.727 41 F HA 0.332 4.860 4.527 0.001 0.000 0.302 41 F C 1.254 177.320 175.800 0.442 0.000 1.097 41 F CA -0.118 58.167 58.000 0.475 0.000 1.330 41 F CB 0.674 39.840 39.000 0.277 0.000 1.084 41 F HN 0.248 nan 8.300 nan 0.000 0.578 42 N N 0.377 119.323 118.700 0.410 0.000 2.485 42 N HA 0.013 4.754 4.740 0.001 0.000 0.243 42 N C 0.988 176.431 175.510 -0.112 0.000 0.987 42 N CA 0.128 53.269 53.050 0.152 0.000 0.940 42 N CB 1.113 39.672 38.487 0.120 0.000 1.122 42 N HN 0.046 nan 8.380 nan 0.000 0.509 43 S N 2.654 118.023 115.700 -0.552 0.000 2.447 43 S HA -0.110 4.360 4.470 0.001 0.000 0.233 43 S C 1.731 175.992 174.600 -0.565 0.000 1.006 43 S CA 0.809 58.255 58.200 -1.258 0.000 0.957 43 S CB -0.162 62.333 63.200 -1.175 0.000 0.773 43 S HN 0.522 nan 8.310 nan 0.000 0.507 44 A N 1.846 124.500 122.820 -0.277 0.000 1.929 44 A HA 0.054 4.374 4.320 0.001 0.000 0.216 44 A C 2.424 179.992 177.584 -0.027 0.000 1.176 44 A CA 1.753 53.703 52.037 -0.146 0.000 0.628 44 A CB -0.905 18.042 19.000 -0.088 0.000 0.816 44 A HN 0.772 nan 8.150 nan 0.000 0.444 45 T N -4.168 110.414 114.554 0.048 0.000 2.959 45 T HA 0.204 4.554 4.350 0.001 0.000 0.254 45 T C -0.192 174.653 174.700 0.242 0.000 1.003 45 T CA -0.060 62.141 62.100 0.168 0.000 0.950 45 T CB 0.105 69.030 68.868 0.095 0.000 1.090 45 T HN 0.136 nan 8.240 nan 0.000 0.503 46 D N 2.047 122.586 120.400 0.231 0.000 2.193 46 D HA 0.668 5.308 4.640 0.001 0.000 0.249 46 D C -0.095 176.407 176.300 0.336 0.000 1.034 46 D CA -0.433 53.706 54.000 0.231 0.000 0.902 46 D CB 1.631 42.597 40.800 0.277 0.000 1.182 46 D HN 0.441 nan 8.370 nan 0.000 0.436 47 A N 1.361 124.244 122.820 0.105 0.000 2.462 47 A HA 0.252 4.573 4.320 0.001 0.000 0.243 47 A C -0.177 177.530 177.584 0.205 0.000 1.076 47 A CA -0.302 51.769 52.037 0.057 0.000 0.773 47 A CB 0.153 19.074 19.000 -0.133 0.000 1.010 47 A HN 0.478 nan 8.150 nan 0.000 0.493 48 L N 2.682 124.068 121.223 0.271 0.000 2.313 48 L HA 0.378 4.719 4.340 0.001 0.000 0.282 48 L C 0.394 177.308 176.870 0.074 0.000 1.092 48 L CA 0.420 55.356 54.840 0.161 0.000 0.831 48 L CB 0.360 42.532 42.059 0.187 0.000 1.159 48 L HN 0.722 nan 8.230 nan 0.000 0.442 49 L N 3.461 124.700 121.223 0.028 0.000 2.642 49 L HA 0.418 4.759 4.340 0.001 0.000 0.233 49 L C 0.143 177.028 176.870 0.025 0.000 1.077 49 L CA 0.007 54.858 54.840 0.018 0.000 0.879 49 L CB 0.287 42.351 42.059 0.008 0.000 1.151 49 L HN 0.616 nan 8.230 nan 0.000 0.495 50 E N 0.159 120.386 120.200 0.046 0.000 2.390 50 E HA 0.513 4.864 4.350 0.001 0.000 0.280 50 E C -1.484 175.179 176.600 0.106 0.000 0.992 50 E CA -0.512 55.927 56.400 0.066 0.000 0.790 50 E CB 3.518 33.332 29.700 0.190 0.000 1.248 50 E HN -0.052 nan 8.360 nan 0.000 0.447 51 I N 1.066 121.710 120.570 0.122 0.000 2.607 51 I HA 0.719 4.889 4.170 0.001 0.000 0.290 51 I C -1.827 174.469 176.117 0.298 0.000 1.129 51 I CA -0.450 60.956 61.300 0.177 0.000 1.042 51 I CB 1.380 39.448 38.000 0.113 0.000 1.242 51 I HN 0.680 nan 8.210 nan 0.000 0.421 52 A N 5.783 128.797 122.820 0.323 0.000 2.386 52 A HA 0.981 5.302 4.320 0.001 0.000 0.311 52 A C -1.249 176.493 177.584 0.263 0.000 1.068 52 A CA -0.307 51.945 52.037 0.359 0.000 0.743 52 A CB 1.687 20.875 19.000 0.313 0.000 1.258 52 A HN 1.031 nan 8.150 nan 0.000 0.429 53 A N 1.072 124.072 122.820 0.300 0.000 2.422 53 A HA 0.831 5.151 4.320 0.001 0.000 0.302 53 A C -0.536 177.236 177.584 0.312 0.000 1.041 53 A CA -0.453 51.759 52.037 0.292 0.000 0.708 53 A CB 1.477 20.676 19.000 0.332 0.000 1.257 53 A HN 0.848 nan 8.150 nan 0.000 0.414 54 T N 2.277 116.969 114.554 0.229 0.000 2.890 54 T HA 0.537 4.887 4.350 0.001 0.000 0.295 54 T C 0.267 175.060 174.700 0.156 0.000 0.993 54 T CA -0.000 62.209 62.100 0.182 0.000 0.979 54 T CB 1.024 69.955 68.868 0.105 0.000 0.967 54 T HN 1.046 nan 8.240 nan 0.000 0.441 55 T N 0.777 115.443 114.554 0.186 0.000 2.860 55 T HA 0.566 4.916 4.350 0.001 0.000 0.299 55 T C 0.167 174.868 174.700 0.002 0.000 1.045 55 T CA -0.559 61.608 62.100 0.112 0.000 1.071 55 T CB 0.580 69.559 68.868 0.185 0.000 0.985 55 T HN 0.263 nan 8.240 nan 0.000 0.537 56 V N 1.873 121.767 119.914 -0.034 0.000 2.581 56 V HA 0.756 4.877 4.120 0.001 0.000 0.303 56 V C 0.915 176.857 176.094 -0.253 0.000 1.041 56 V CA -0.421 61.811 62.300 -0.114 0.000 0.907 56 V CB 1.549 33.413 31.823 0.069 0.000 0.994 56 V HN 1.287 nan 8.190 nan 0.000 0.442 60 E N 0.459 120.742 120.200 0.138 0.000 2.268 60 E HA -0.133 4.218 4.350 0.001 0.000 0.195 60 E C 0.750 177.397 176.600 0.078 0.000 0.995 60 E CA 1.053 57.505 56.400 0.087 0.000 0.836 60 E CB -0.361 29.377 29.700 0.062 0.000 0.763 60 E HN 0.615 nan 8.360 nan 0.000 0.491 61 K N 0.009 120.484 120.400 0.126 0.000 2.387 61 K HA 0.237 4.558 4.320 0.001 0.000 0.198 61 K C 0.726 177.264 176.600 -0.103 0.000 1.022 61 K CA 0.400 56.743 56.287 0.093 0.000 1.128 61 K CB 0.596 33.260 32.500 0.274 0.000 0.853 61 K HN 0.273 nan 8.250 nan 0.000 0.523 62 G N 1.414 110.188 108.800 -0.043 0.000 2.157 62 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 62 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 62 G C -0.146 174.635 174.900 -0.199 0.000 0.979 62 G CA -0.406 44.613 45.100 -0.135 0.000 0.650 62 G HN 0.222 nan 8.290 nan 0.000 0.529 63 F N 0.919 120.942 119.950 0.122 0.000 2.404 63 F HA 0.617 5.144 4.527 0.001 0.000 0.345 63 F C 1.267 177.187 175.800 0.201 0.000 1.110 63 F CA -1.028 57.049 58.000 0.129 0.000 1.130 63 F CB 0.975 40.045 39.000 0.117 0.000 1.129 63 F HN -0.078 nan 8.300 nan 0.000 0.500 64 L N 4.206 125.625 121.223 0.326 0.000 2.417 64 L HA 0.355 4.696 4.340 0.001 0.000 0.268 64 L C -0.495 176.574 176.870 0.332 0.000 1.158 64 L CA -0.351 54.629 54.840 0.234 0.000 0.819 64 L CB 0.402 42.544 42.059 0.138 0.000 1.112 64 L HN 0.581 nan 8.230 nan 0.000 0.458 65 F N 0.724 120.759 119.950 0.142 0.000 2.613 65 F HA 0.665 5.193 4.527 0.001 0.000 0.310 65 F C -2.906 172.950 175.800 0.094 0.000 1.085 65 F CA -3.117 54.944 58.000 0.102 0.000 0.945 65 F CB 0.791 39.833 39.000 0.071 0.000 1.298 65 F HN 0.130 nan 8.300 nan 0.000 0.455 66 P HA 0.218 nan 4.420 nan 0.000 0.271 66 P C -0.540 176.800 177.300 0.067 0.000 1.226 66 P CA 0.206 63.347 63.100 0.069 0.000 0.765 66 P CB 1.617 33.379 31.700 0.103 0.000 0.835 67 E N 2.652 122.800 120.200 -0.087 0.000 3.018 67 E HA 0.077 4.428 4.350 0.001 0.000 0.293 67 E C -0.113 176.377 176.600 -0.183 0.000 0.886 67 E CA -0.178 56.113 56.400 -0.181 0.000 1.132 67 E CB 0.356 29.786 29.700 -0.450 0.000 2.610 67 E HN 0.496 nan 8.360 nan 0.000 0.572 68 H N 0.524 119.630 119.070 0.059 0.000 2.473 68 H HA 0.336 4.893 4.556 0.001 0.000 0.327 68 H C -0.758 174.547 175.328 -0.039 0.000 1.105 68 H CA -0.123 55.921 56.048 -0.007 0.000 1.280 68 H CB 1.524 31.302 29.762 0.025 0.000 1.450 68 H HN 0.152 nan 8.280 nan 0.000 0.492 69 T N 3.682 118.200 114.554 -0.059 0.000 2.855 69 T HA 0.426 4.776 4.350 0.001 0.000 0.281 69 T C -0.583 173.923 174.700 -0.323 0.000 1.007 69 T CA -0.564 61.499 62.100 -0.061 0.000 1.009 69 T CB 0.619 69.471 68.868 -0.027 0.000 0.983 69 T HN 0.334 nan 8.240 nan 0.000 0.455 70 Y N 1.437 121.806 120.300 0.114 0.000 2.485 70 Y HA 0.742 5.293 4.550 0.001 0.000 0.345 70 Y C -0.641 175.323 175.900 0.108 0.000 0.998 70 Y CA -1.464 56.680 58.100 0.073 0.000 1.059 70 Y CB 1.776 40.329 38.460 0.156 0.000 1.234 70 Y HN 0.655 nan 8.280 nan 0.000 0.461 71 F N 3.335 123.173 119.950 -0.186 0.000 2.604 71 F HA 0.717 5.245 4.527 0.001 0.000 0.316 71 F C -2.411 173.083 175.800 -0.509 0.000 1.136 71 F CA -1.766 56.123 58.000 -0.185 0.000 0.989 71 F CB 1.058 39.978 39.000 -0.133 0.000 1.258 71 F HN 0.349 nan 8.300 nan 0.000 0.451 72 F N 4.569 124.102 119.950 -0.696 0.000 2.596 72 F HA 0.557 5.084 4.527 0.001 0.000 0.311 72 F C -0.270 175.079 175.800 -0.751 0.000 1.116 72 F CA -0.886 56.736 58.000 -0.629 0.000 0.957 72 F CB 2.162 41.008 39.000 -0.256 0.000 1.250 72 F HN 0.277 nan 8.300 nan 0.000 0.444 73 R N 3.368 123.620 120.500 -0.415 0.000 2.390 73 R HA 0.565 4.905 4.340 0.001 0.000 0.291 73 R C -0.898 175.366 176.300 -0.059 0.000 1.070 73 R CA -0.615 55.365 56.100 -0.200 0.000 1.014 73 R CB 0.963 31.186 30.300 -0.128 0.000 1.007 73 R HN 0.373 nan 8.270 nan 0.000 0.466 74 I N 2.411 122.959 120.570 -0.035 0.000 2.441 74 I HA 0.183 4.354 4.170 0.001 0.000 0.295 74 I C 0.571 176.683 176.117 -0.008 0.000 0.994 74 I CA -0.706 60.583 61.300 -0.020 0.000 1.144 74 I CB 1.582 39.581 38.000 -0.003 0.000 1.314 74 I HN 0.445 nan 8.210 nan 0.000 0.445 75 E N 6.483 126.677 120.200 -0.009 0.000 2.344 75 E HA 0.199 4.550 4.350 0.001 0.000 0.270 75 E C -2.197 174.405 176.600 0.004 0.000 1.021 75 E CA -1.508 54.889 56.400 -0.005 0.000 0.887 75 E CB 0.445 30.141 29.700 -0.007 0.000 0.997 75 E HN 0.221 nan 8.360 nan 0.000 0.429 76 P HA -0.095 nan 4.420 nan 0.000 0.261 76 P C -0.203 177.055 177.300 -0.070 0.000 1.183 76 P CA 0.214 63.263 63.100 -0.084 0.000 0.761 76 P CB -0.100 31.514 31.700 -0.142 0.000 0.785 77 F N 0.595 120.542 119.950 -0.005 0.000 2.595 77 F HA 0.119 4.647 4.527 0.001 0.000 0.359 77 F C 0.814 176.610 175.800 -0.008 0.000 1.147 77 F CA -0.914 57.079 58.000 -0.011 0.000 1.341 77 F CB -0.114 38.878 39.000 -0.013 0.000 1.104 77 F HN 0.317 nan 8.300 nan 0.000 0.603 78 E N 1.822 122.128 120.200 0.177 0.000 2.493 78 E HA 0.283 4.633 4.350 0.001 0.000 0.255 78 E C 1.126 177.802 176.600 0.126 0.000 0.999 78 E CA 0.981 57.433 56.400 0.086 0.000 0.934 78 E CB -0.187 29.564 29.700 0.085 0.000 0.940 78 E HN 1.101 nan 8.360 nan 0.000 0.473 79 G N 2.586 111.377 108.800 -0.016 0.000 2.175 79 G HA2 -0.298 3.662 3.960 0.001 0.000 0.244 79 G HA3 -0.298 3.662 3.960 0.001 0.000 0.244 79 G C 0.309 175.124 174.900 -0.143 0.000 0.982 79 G CA -0.034 45.066 45.100 0.001 0.000 0.641 79 G HN 0.878 nan 8.290 nan 0.000 0.527 80 A N -0.091 122.358 122.820 -0.618 0.000 2.445 80 A HA 0.566 4.887 4.320 0.001 0.000 0.242 80 A C 0.394 177.766 177.584 -0.353 0.000 1.075 80 A CA 0.817 52.287 52.037 -0.946 0.000 0.777 80 A CB 0.244 18.304 19.000 -1.567 0.000 1.013 80 A HN 1.016 nan 8.150 nan 0.000 0.493 81 N N 0.331 118.918 118.700 -0.189 0.000 2.479 81 N HA 0.511 5.252 4.740 0.001 0.000 0.285 81 N C -1.063 174.403 175.510 -0.073 0.000 1.075 81 N CA -0.154 52.849 53.050 -0.079 0.000 0.967 81 N CB 0.417 38.902 38.487 -0.004 0.000 1.137 81 N HN 0.464 nan 8.380 nan 0.000 0.472 82 I N 2.275 122.810 120.570 -0.059 0.000 2.439 82 I HA 0.205 4.376 4.170 0.001 0.000 0.283 82 I C -0.364 175.740 176.117 -0.021 0.000 1.023 82 I CA -0.872 60.403 61.300 -0.043 0.000 1.100 82 I CB 1.484 39.452 38.000 -0.054 0.000 1.238 82 I HN 0.348 nan 8.210 nan 0.000 0.445 83 E N 7.257 127.449 120.200 -0.012 0.000 2.324 83 E HA 0.111 4.461 4.350 0.001 0.000 0.271 83 E C -1.653 174.947 176.600 0.001 0.000 1.028 83 E CA -1.706 54.693 56.400 -0.001 0.000 0.890 83 E CB 0.819 30.519 29.700 0.001 0.000 1.004 83 E HN 0.311 nan 8.360 nan 0.000 0.431 84 P HA -0.244 nan 4.420 nan 0.000 0.218 84 P C 0.984 178.300 177.300 0.027 0.000 1.154 84 P CA 2.121 65.230 63.100 0.016 0.000 0.872 84 P CB 0.268 31.978 31.700 0.017 0.000 0.790 85 A N -0.707 122.131 122.820 0.030 0.000 2.014 85 A HA 0.005 4.325 4.320 0.001 0.000 0.218 85 A C 2.263 179.883 177.584 0.060 0.000 1.163 85 A CA 1.644 53.708 52.037 0.046 0.000 0.652 85 A CB -1.368 17.656 19.000 0.039 0.000 0.808 85 A HN 0.198 nan 8.150 nan 0.000 0.449 86 A N 0.078 122.908 122.820 0.017 0.000 1.902 86 A HA -0.049 4.271 4.320 0.001 0.000 0.217 86 A C 2.121 179.751 177.584 0.077 0.000 1.181 86 A CA 1.468 53.516 52.037 0.019 0.000 0.623 86 A CB -0.580 18.382 19.000 -0.064 0.000 0.818 86 A HN 0.468 nan 8.150 nan 0.000 0.443 87 L N -0.890 120.359 121.223 0.043 0.000 2.093 87 L HA -0.180 4.160 4.340 0.001 0.000 0.208 87 L C 2.655 179.555 176.870 0.049 0.000 1.085 87 L CA 1.673 56.535 54.840 0.037 0.000 0.755 87 L CB -0.463 41.608 42.059 0.020 0.000 0.904 87 L HN 0.488 nan 8.230 nan 0.000 0.435 88 E N 0.512 120.755 120.200 0.071 0.000 2.072 88 E HA -0.265 4.086 4.350 0.001 0.000 0.191 88 E C 1.993 178.661 176.600 0.115 0.000 0.985 88 E CA 1.385 57.831 56.400 0.078 0.000 0.801 88 E CB -0.340 29.410 29.700 0.082 0.000 0.750 88 E HN 0.322 nan 8.360 nan 0.000 0.452 89 F N 1.091 121.037 119.950 -0.007 0.000 2.102 89 F HA -0.168 4.360 4.527 0.001 0.000 0.298 89 F C 2.292 178.102 175.800 0.016 0.000 1.105 89 F CA 2.415 60.413 58.000 -0.002 0.000 1.239 89 F CB -0.898 38.082 39.000 -0.033 0.000 0.991 89 F HN 0.211 nan 8.300 nan 0.000 0.474 90 T N -2.978 111.506 114.554 -0.117 0.000 3.043 90 T HA 0.256 4.607 4.350 0.001 0.000 0.263 90 T C 1.808 176.444 174.700 -0.107 0.000 1.094 90 T CA 0.692 62.690 62.100 -0.169 0.000 1.127 90 T CB -0.522 68.330 68.868 -0.027 0.000 0.905 90 T HN 0.733 nan 8.240 nan 0.000 0.490 91 G N 1.414 110.177 108.800 -0.063 0.000 2.148 91 G HA2 -0.223 3.737 3.960 0.001 0.000 0.254 91 G HA3 -0.223 3.737 3.960 0.001 0.000 0.254 91 G C 0.046 174.931 174.900 -0.023 0.000 0.981 91 G CA 0.081 45.154 45.100 -0.045 0.000 0.670 91 G HN 0.667 nan 8.290 nan 0.000 0.528 92 I N 0.710 121.275 120.570 -0.008 0.000 2.556 92 I HA 0.209 4.380 4.170 0.001 0.000 0.284 92 I C 0.703 176.828 176.117 0.013 0.000 1.114 92 I CA 0.512 61.814 61.300 0.004 0.000 1.418 92 I CB 0.735 38.743 38.000 0.014 0.000 1.394 92 I HN -0.044 nan 8.210 nan 0.000 0.552 93 K N 7.259 127.673 120.400 0.022 0.000 2.473 93 K HA 0.318 4.638 4.320 0.001 0.000 0.246 93 K C 0.574 177.212 176.600 0.064 0.000 1.011 93 K CA -0.426 55.893 56.287 0.052 0.000 0.984 93 K CB 1.387 33.942 32.500 0.093 0.000 1.250 93 K HN 0.600 nan 8.250 nan 0.000 0.454 94 L N 1.065 122.312 121.223 0.040 0.000 2.191 94 L HA -0.178 4.162 4.340 0.001 0.000 0.212 94 L C 0.799 177.693 176.870 0.040 0.000 1.103 94 L CA 1.270 56.128 54.840 0.030 0.000 0.769 94 L CB 0.030 42.093 42.059 0.008 0.000 0.908 94 L HN 0.549 nan 8.230 nan 0.000 0.438 95 D N -2.644 117.784 120.400 0.047 0.000 2.363 95 D HA 0.005 4.645 4.640 0.001 0.000 0.214 95 D C 0.599 176.928 176.300 0.047 0.000 1.093 95 D CA 0.047 54.068 54.000 0.034 0.000 0.837 95 D CB 0.006 40.811 40.800 0.009 0.000 0.948 95 D HN 0.208 nan 8.370 nan 0.000 0.507 96 H N 2.827 121.897 119.070 0.000 0.000 2.964 96 H HA 0.008 4.564 4.556 0.001 0.000 0.328 96 H C -1.335 173.995 175.328 0.003 0.000 1.030 96 H CA -0.766 55.283 56.048 0.002 0.000 1.445 96 H CB 1.620 31.384 29.762 0.004 0.000 1.449 96 H HN -0.111 nan 8.280 nan 0.000 0.581 97 P HA -0.095 nan 4.420 nan 0.000 0.222 97 P C 1.022 178.390 177.300 0.113 0.000 1.147 97 P CA 0.965 64.046 63.100 -0.033 0.000 0.790 97 P CB 0.320 31.943 31.700 -0.127 0.000 0.780 98 L N -1.664 119.770 121.223 0.351 0.000 2.818 98 L HA 0.263 4.603 4.340 0.001 0.000 0.243 98 L C 1.546 178.511 176.870 0.158 0.000 1.185 98 L CA -0.571 54.410 54.840 0.234 0.000 0.988 98 L CB -0.232 41.962 42.059 0.224 0.000 1.292 98 L HN -0.094 nan 8.230 nan 0.000 0.519 102 V N -0.913 118.992 119.914 -0.015 0.000 3.074 102 V HA 0.787 4.908 4.120 0.001 0.000 0.314 102 V C -0.329 175.716 176.094 -0.081 0.000 1.117 102 V CA -1.052 61.215 62.300 -0.054 0.000 1.014 102 V CB 1.842 33.604 31.823 -0.102 0.000 1.057 102 V HN 0.882 nan 8.190 nan 0.000 0.438 103 Q N 1.933 121.679 119.800 -0.089 0.000 2.330 103 Q HA 0.094 4.435 4.340 0.001 0.000 0.279 103 Q C 1.441 177.362 176.000 -0.130 0.000 1.024 103 Q CA 0.884 56.638 55.803 -0.081 0.000 0.900 103 Q CB 1.259 29.955 28.738 -0.069 0.000 1.221 103 Q HN 1.073 nan 8.270 nan 0.000 0.396 104 E N 1.782 121.928 120.200 -0.089 0.000 2.118 104 E HA -0.276 4.074 4.350 0.001 0.000 0.195 104 E C 1.237 177.731 176.600 -0.177 0.000 0.992 104 E CA 1.466 57.796 56.400 -0.117 0.000 0.804 104 E CB -0.038 29.635 29.700 -0.044 0.000 0.741 104 E HN 0.734 nan 8.360 nan 0.000 0.458 105 E N 1.159 121.272 120.200 -0.144 0.000 2.077 105 E HA -0.203 4.147 4.350 0.001 0.000 0.193 105 E C 2.119 178.593 176.600 -0.210 0.000 0.989 105 E CA 1.141 57.447 56.400 -0.157 0.000 0.800 105 E CB -0.141 29.497 29.700 -0.104 0.000 0.746 105 E HN 0.367 nan 8.360 nan 0.000 0.452 106 A N 1.141 123.830 122.820 -0.218 0.000 1.930 106 A HA -0.051 4.269 4.320 0.001 0.000 0.217 106 A C 2.356 179.677 177.584 -0.437 0.000 1.175 106 A CA 1.686 53.565 52.037 -0.263 0.000 0.627 106 A CB -0.642 18.223 19.000 -0.225 0.000 0.815 106 A HN 0.412 nan 8.150 nan 0.000 0.443 107 A N -0.055 122.426 122.820 -0.565 0.000 1.855 107 A HA -0.017 4.303 4.320 0.001 0.000 0.215 107 A C 2.166 179.402 177.584 -0.581 0.000 1.191 107 A CA 1.439 52.935 52.037 -0.901 0.000 0.613 107 A CB -0.692 17.875 19.000 -0.722 0.000 0.829 107 A HN 0.452 nan 8.150 nan 0.000 0.442 108 L N -0.556 120.361 121.223 -0.510 0.000 2.042 108 L HA -0.196 4.144 4.340 0.001 0.000 0.210 108 L C 2.803 179.185 176.870 -0.814 0.000 1.076 108 L CA 1.869 56.241 54.840 -0.779 0.000 0.749 108 L CB -1.131 40.441 42.059 -0.812 0.000 0.893 108 L HN 0.365 nan 8.230 nan 0.000 0.432 109 T N -1.059 113.225 114.554 -0.451 0.000 2.720 109 T HA -0.240 4.110 4.350 0.001 0.000 0.268 109 T C 1.775 176.386 174.700 -0.149 0.000 1.037 109 T CA 1.731 63.698 62.100 -0.222 0.000 1.144 109 T CB -0.139 68.645 68.868 -0.141 0.000 0.864 109 T HN 0.268 nan 8.240 nan 0.000 0.444 110 E N 0.958 121.045 120.200 -0.188 0.000 2.047 110 E HA -0.014 4.336 4.350 0.001 0.000 0.191 110 E C 2.032 178.578 176.600 -0.090 0.000 0.987 110 E CA 0.941 57.300 56.400 -0.067 0.000 0.799 110 E CB -0.493 29.202 29.700 -0.008 0.000 0.752 110 E HN 0.511 nan 8.360 nan 0.000 0.449 111 I N 0.045 120.517 120.570 -0.164 0.000 2.163 111 I HA -0.255 3.916 4.170 0.001 0.000 0.243 111 I C 1.864 177.919 176.117 -0.103 0.000 1.085 111 I CA 0.864 61.993 61.300 -0.284 0.000 1.347 111 I CB -0.342 37.595 38.000 -0.105 0.000 1.044 111 I HN 0.131 nan 8.210 nan 0.000 0.408 112 F N 0.920 120.800 119.950 -0.116 0.000 2.134 112 F HA -0.187 4.341 4.527 0.001 0.000 0.299 112 F C 2.683 178.418 175.800 -0.107 0.000 1.097 112 F CA 1.289 59.241 58.000 -0.080 0.000 1.264 112 F CB -1.261 37.721 39.000 -0.030 0.000 1.001 112 F HN 0.069 nan 8.300 nan 0.000 0.479 113 R N 0.469 121.025 120.500 0.093 0.000 2.091 113 R HA -0.140 4.201 4.340 0.001 0.000 0.238 113 R C 2.487 178.785 176.300 -0.004 0.000 1.136 113 R CA 1.689 57.809 56.100 0.033 0.000 0.959 113 R CB -0.906 29.411 30.300 0.028 0.000 0.856 113 R HN 0.331 nan 8.270 nan 0.000 0.437 114 G N 0.947 109.703 108.800 -0.074 0.000 2.418 114 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 114 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 114 G C 1.504 176.389 174.900 -0.025 0.000 1.158 114 G CA 0.827 45.897 45.100 -0.049 0.000 0.771 114 G HN 0.290 nan 8.290 nan 0.000 0.545 115 I N 0.039 120.556 120.570 -0.088 0.000 2.252 115 I HA -0.139 4.032 4.170 0.001 0.000 0.245 115 I C 3.022 179.093 176.117 -0.077 0.000 1.102 115 I CA 0.827 62.084 61.300 -0.072 0.000 1.385 115 I CB -0.214 37.694 38.000 -0.152 0.000 1.064 115 I HN 0.083 nan 8.210 nan 0.000 0.414 116 R N 0.702 121.159 120.500 -0.071 0.000 2.117 116 R HA -0.232 4.109 4.340 0.001 0.000 0.243 116 R C 2.321 178.602 176.300 -0.031 0.000 1.143 116 R CA 1.471 57.535 56.100 -0.061 0.000 0.968 116 R CB -0.315 29.959 30.300 -0.043 0.000 0.863 116 R HN 0.319 nan 8.270 nan 0.000 0.444 117 K N 0.326 120.720 120.400 -0.010 0.000 2.057 117 K HA -0.118 4.202 4.320 0.001 0.000 0.207 117 K C 2.050 178.660 176.600 0.016 0.000 1.049 117 K CA 1.361 57.651 56.287 0.005 0.000 0.931 117 K CB -0.068 32.437 32.500 0.008 0.000 0.714 117 K HN 0.160 nan 8.250 nan 0.000 0.440 118 A N 1.204 124.044 122.820 0.032 0.000 1.933 118 A HA -0.130 4.191 4.320 0.001 0.000 0.218 118 A C 2.066 179.648 177.584 -0.004 0.000 1.175 118 A CA 1.186 53.260 52.037 0.062 0.000 0.628 118 A CB -0.580 18.488 19.000 0.113 0.000 0.814 118 A HN 0.273 nan 8.150 nan 0.000 0.444 119 L N -0.792 120.408 121.223 -0.037 0.000 1.989 119 L HA -0.255 4.085 4.340 0.001 0.000 0.211 119 L C 2.651 179.490 176.870 -0.053 0.000 1.071 119 L CA 2.083 56.887 54.840 -0.060 0.000 0.749 119 L CB -0.562 41.452 42.059 -0.076 0.000 0.890 119 L HN 0.353 nan 8.230 nan 0.000 0.431 120 K N -0.093 120.287 120.400 -0.032 0.000 2.063 120 K HA -0.167 4.153 4.320 0.001 0.000 0.208 120 K C 2.086 178.675 176.600 -0.017 0.000 1.048 120 K CA 1.495 57.771 56.287 -0.018 0.000 0.928 120 K CB -0.256 32.242 32.500 -0.003 0.000 0.713 120 K HN 0.313 nan 8.250 nan 0.000 0.442 121 A N 1.034 123.848 122.820 -0.011 0.000 2.119 121 A HA -0.069 4.251 4.320 0.001 0.000 0.217 121 A C 1.348 178.863 177.584 -0.116 0.000 1.153 121 A CA 1.093 53.132 52.037 0.003 0.000 0.692 121 A CB -0.103 18.932 19.000 0.058 0.000 0.799 121 A HN 0.262 nan 8.150 nan 0.000 0.458 122 N N -0.967 117.593 118.700 -0.234 0.000 2.205 122 N HA 0.137 4.878 4.740 0.001 0.000 0.201 122 N C 0.943 176.162 175.510 -0.484 0.000 1.128 122 N CA 0.732 53.424 53.050 -0.598 0.000 0.867 122 N CB 0.624 38.916 38.487 -0.326 0.000 0.996 122 N HN 0.522 nan 8.380 nan 0.000 0.503 123 G N 1.337 110.030 108.800 -0.179 0.000 2.203 123 G HA2 -0.282 3.678 3.960 0.001 0.000 0.263 123 G HA3 -0.282 3.678 3.960 0.001 0.000 0.263 123 G C 0.159 175.042 174.900 -0.027 0.000 1.012 123 G CA 0.215 45.294 45.100 -0.034 0.000 0.749 123 G HN 0.367 nan 8.290 nan 0.000 0.512 124 C N -0.412 118.858 119.300 -0.051 0.000 2.358 124 C HA 0.677 5.138 4.460 0.001 0.000 0.354 124 C C 1.749 176.723 174.990 -0.027 0.000 1.183 124 C CA -0.016 58.986 59.018 -0.026 0.000 2.150 124 C CB 1.778 29.509 27.740 -0.014 0.000 2.361 124 C HN 0.662 nan 8.230 nan 0.000 0.535 125 K N 0.769 121.158 120.400 -0.018 0.000 2.335 125 K HA 0.288 4.608 4.320 0.001 0.000 0.195 125 K C 0.645 177.245 176.600 0.000 0.000 1.058 125 K CA 0.287 56.563 56.287 -0.017 0.000 0.988 125 K CB 0.682 33.165 32.500 -0.028 0.000 0.880 125 K HN 0.624 nan 8.250 nan 0.000 0.513 126 R N -0.272 120.267 120.500 0.064 0.000 2.781 126 R HA 0.533 4.873 4.340 0.001 0.000 0.269 126 R C -1.694 174.583 176.300 -0.039 0.000 1.025 126 R CA -0.671 55.448 56.100 0.030 0.000 0.914 126 R CB 2.376 32.780 30.300 0.174 0.000 1.236 126 R HN 0.200 nan 8.270 nan 0.000 0.465 127 A N 1.623 124.267 122.820 -0.295 0.000 2.303 127 A HA 0.624 4.944 4.320 0.001 0.000 0.317 127 A C -0.813 176.523 177.584 -0.414 0.000 1.149 127 A CA -0.525 51.237 52.037 -0.459 0.000 0.822 127 A CB 0.702 19.080 19.000 -1.036 0.000 1.131 127 A HN 0.662 nan 8.150 nan 0.000 0.493 128 I N 2.266 122.612 120.570 -0.373 0.000 2.406 128 I HA 0.454 4.624 4.170 0.001 0.000 0.290 128 I C -0.751 175.239 176.117 -0.212 0.000 0.999 128 I CA -1.006 60.025 61.300 -0.449 0.000 1.124 128 I CB 1.200 38.678 38.000 -0.870 0.000 1.289 128 I HN 0.739 nan 8.210 nan 0.000 0.441 129 L N 8.257 129.462 121.223 -0.030 0.000 2.410 129 L HA 0.377 4.717 4.340 0.001 0.000 0.273 129 L C -1.005 175.766 176.870 -0.165 0.000 1.152 129 L CA -0.092 54.747 54.840 -0.001 0.000 0.855 129 L CB 0.961 42.944 42.059 -0.128 0.000 1.129 129 L HN 0.426 nan 8.230 nan 0.000 0.463 130 V N 4.787 124.610 119.914 -0.151 0.000 2.459 130 V HA 0.897 5.018 4.120 0.001 0.000 0.295 130 V C 0.432 176.483 176.094 -0.073 0.000 1.029 130 V CA -0.087 62.096 62.300 -0.195 0.000 0.874 130 V CB 1.180 32.698 31.823 -0.508 0.000 0.985 130 V HN 0.964 nan 8.190 nan 0.000 0.438 131 G N 1.643 110.439 108.800 -0.007 0.000 2.646 131 G HA2 0.478 4.438 3.960 0.001 0.000 0.291 131 G HA3 0.478 4.438 3.960 0.001 0.000 0.291 131 G C -1.991 172.979 174.900 0.117 0.000 1.445 131 G CA -0.800 44.347 45.100 0.078 0.000 0.814 131 G HN 0.723 nan 8.290 nan 0.000 0.495 132 H N 1.457 120.586 119.070 0.099 0.000 2.782 132 H HA 0.357 4.913 4.556 0.001 0.000 0.285 132 H C 0.528 175.916 175.328 0.100 0.000 1.093 132 H CA 0.308 56.414 56.048 0.096 0.000 1.410 132 H CB 0.165 29.984 29.762 0.095 0.000 1.439 132 H HN 0.484 nan 8.280 nan 0.000 0.469 133 N N 2.976 121.604 118.700 -0.119 0.000 2.681 133 N HA -0.222 4.519 4.740 0.001 0.000 0.259 133 N C 0.896 176.481 175.510 0.125 0.000 1.066 133 N CA 1.002 54.062 53.050 0.016 0.000 0.717 133 N CB -1.232 37.288 38.487 0.056 0.000 0.885 133 N HN 0.771 nan 8.380 nan 0.000 0.547 134 S N -1.245 114.502 115.700 0.079 0.000 2.419 134 S HA -0.193 4.277 4.470 0.001 0.000 0.233 134 S C 2.069 176.733 174.600 0.107 0.000 1.016 134 S CA 1.284 59.538 58.200 0.090 0.000 0.974 134 S CB -0.175 63.045 63.200 0.034 0.000 0.786 134 S HN 0.627 nan 8.310 nan 0.000 0.492 135 S N 1.305 117.074 115.700 0.114 0.000 2.399 135 S HA -0.120 4.350 4.470 0.001 0.000 0.231 135 S C 1.519 176.223 174.600 0.174 0.000 1.022 135 S CA 0.837 59.105 58.200 0.114 0.000 0.983 135 S CB -1.033 62.230 63.200 0.105 0.000 0.803 135 S HN 0.519 nan 8.310 nan 0.000 0.480 136 F N 3.409 123.428 119.950 0.114 0.000 2.069 136 F HA -0.128 4.400 4.527 0.001 0.000 0.298 136 F C 2.052 178.002 175.800 0.250 0.000 1.113 136 F CA 2.179 60.300 58.000 0.202 0.000 1.214 136 F CB -0.543 38.577 39.000 0.199 0.000 0.978 136 F HN 0.196 nan 8.300 nan 0.000 0.474 137 D N 0.298 120.852 120.400 0.257 0.000 2.144 137 D HA -0.172 4.468 4.640 0.001 0.000 0.200 137 D C 2.252 178.564 176.300 0.020 0.000 0.978 137 D CA 1.338 55.413 54.000 0.126 0.000 0.833 137 D CB -0.479 40.413 40.800 0.153 0.000 0.961 137 D HN 0.309 nan 8.370 nan 0.000 0.470 138 L N 1.610 122.832 121.223 -0.002 0.000 2.083 138 L HA -0.038 4.302 4.340 0.001 0.000 0.209 138 L C 2.332 179.169 176.870 -0.056 0.000 1.083 138 L CA 1.865 56.670 54.840 -0.059 0.000 0.752 138 L CB -0.926 41.106 42.059 -0.043 0.000 0.899 138 L HN -0.005 nan 8.230 nan 0.000 0.433 139 G N -1.445 107.323 108.800 -0.054 0.000 2.422 139 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 139 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 139 G C 1.456 176.221 174.900 -0.225 0.000 1.146 139 G CA 0.892 45.909 45.100 -0.138 0.000 0.769 139 G HN 0.414 nan 8.290 nan 0.000 0.547 140 F N -0.139 119.660 119.950 -0.251 0.000 2.206 140 F HA 0.119 4.647 4.527 0.001 0.000 0.298 140 F C 2.386 178.104 175.800 -0.138 0.000 1.090 140 F CA 0.636 58.508 58.000 -0.213 0.000 1.323 140 F CB -0.244 38.592 39.000 -0.273 0.000 1.028 140 F HN 0.114 nan 8.300 nan 0.000 0.492 141 L N 0.477 121.716 121.223 0.027 0.000 2.046 141 L HA -0.223 4.118 4.340 0.001 0.000 0.208 141 L C 2.021 178.873 176.870 -0.029 0.000 1.077 141 L CA 1.837 56.664 54.840 -0.021 0.000 0.747 141 L CB -0.925 41.063 42.059 -0.119 0.000 0.896 141 L HN -0.007 nan 8.230 nan 0.000 0.432 142 N N -0.067 118.596 118.700 -0.061 0.000 2.244 142 N HA -0.083 4.658 4.740 0.001 0.000 0.183 142 N C 1.780 177.238 175.510 -0.086 0.000 1.016 142 N CA 1.377 54.392 53.050 -0.059 0.000 0.866 142 N CB -0.342 38.107 38.487 -0.063 0.000 0.980 142 N HN 0.536 nan 8.380 nan 0.000 0.430 143 A N 0.655 123.393 122.820 -0.136 0.000 1.929 143 A HA 0.144 4.464 4.320 0.001 0.000 0.216 143 A C 2.304 179.782 177.584 -0.178 0.000 1.176 143 A CA 1.568 53.493 52.037 -0.187 0.000 0.628 143 A CB -0.569 18.262 19.000 -0.282 0.000 0.816 143 A HN 0.286 nan 8.150 nan 0.000 0.444 144 A N -0.535 122.216 122.820 -0.115 0.000 1.897 144 A HA 0.056 4.376 4.320 0.001 0.000 0.215 144 A C 2.180 179.714 177.584 -0.084 0.000 1.181 144 A CA 1.573 53.549 52.037 -0.103 0.000 0.620 144 A CB -0.844 18.132 19.000 -0.039 0.000 0.821 144 A HN 0.335 nan 8.150 nan 0.000 0.443 145 V N -0.026 119.870 119.914 -0.030 0.000 2.343 145 V HA -0.268 3.853 4.120 0.001 0.000 0.247 145 V C 3.039 179.115 176.094 -0.031 0.000 1.051 145 V CA 1.967 64.278 62.300 0.017 0.000 1.036 145 V CB -1.161 30.714 31.823 0.086 0.000 0.654 145 V HN 0.617 nan 8.190 nan 0.000 0.451 146 A N -0.214 122.565 122.820 -0.068 0.000 1.873 146 A HA -0.209 4.112 4.320 0.001 0.000 0.215 146 A C 2.378 179.896 177.584 -0.110 0.000 1.186 146 A CA 1.718 53.705 52.037 -0.085 0.000 0.616 146 A CB -0.515 18.424 19.000 -0.102 0.000 0.823 146 A HN 0.473 nan 8.150 nan 0.000 0.442 147 R N -0.591 119.809 120.500 -0.166 0.000 2.091 147 R HA -0.133 4.208 4.340 0.001 0.000 0.238 147 R C 2.365 178.586 176.300 -0.130 0.000 1.136 147 R CA 2.021 58.001 56.100 -0.201 0.000 0.959 147 R CB -0.733 29.360 30.300 -0.345 0.000 0.856 147 R HN 0.763 nan 8.270 nan 0.000 0.437 148 T N -3.304 111.187 114.554 -0.104 0.000 3.055 148 T HA 0.097 4.448 4.350 0.001 0.000 0.265 148 T C 1.424 176.094 174.700 -0.049 0.000 1.111 148 T CA 0.670 62.727 62.100 -0.073 0.000 1.118 148 T CB 0.302 69.126 68.868 -0.074 0.000 0.909 148 T HN 0.437 nan 8.240 nan 0.000 0.501 149 G N 1.556 110.331 108.800 -0.043 0.000 2.160 149 G HA2 -0.232 3.728 3.960 0.001 0.000 0.251 149 G HA3 -0.232 3.728 3.960 0.001 0.000 0.251 149 G C 0.040 174.937 174.900 -0.006 0.000 1.008 149 G CA 0.088 45.172 45.100 -0.027 0.000 0.724 149 G HN 0.686 nan 8.290 nan 0.000 0.514 150 I N -0.037 120.542 120.570 0.015 0.000 2.598 150 I HA 0.120 4.290 4.170 0.001 0.000 0.284 150 I C 1.575 177.723 176.117 0.052 0.000 1.140 150 I CA 0.393 61.727 61.300 0.056 0.000 1.420 150 I CB 0.966 39.046 38.000 0.133 0.000 1.387 150 I HN 0.105 nan 8.210 nan 0.000 0.553 151 K N 5.118 125.539 120.400 0.035 0.000 2.276 151 K HA 0.147 4.468 4.320 0.001 0.000 0.198 151 K C 0.469 177.070 176.600 0.003 0.000 1.052 151 K CA 0.413 56.706 56.287 0.010 0.000 0.984 151 K CB 0.241 32.740 32.500 -0.001 0.000 0.836 151 K HN 0.442 nan 8.250 nan 0.000 0.490 152 R N 2.353 122.869 120.500 0.026 0.000 4.138 152 R HA 0.096 4.436 4.340 0.001 0.000 0.206 152 R C -0.430 175.841 176.300 -0.048 0.000 1.667 152 R CA -0.328 55.771 56.100 -0.001 0.000 1.481 152 R CB -0.397 29.918 30.300 0.026 0.000 1.388 152 R HN 0.010 nan 8.270 nan 0.000 0.776 153 N N 2.047 120.654 118.700 -0.154 0.000 2.437 153 N HA 0.158 4.898 4.740 0.001 0.000 0.259 153 N C -1.669 173.584 175.510 -0.429 0.000 0.983 153 N CA -2.356 50.422 53.050 -0.453 0.000 0.937 153 N CB 1.309 39.663 38.487 -0.221 0.000 1.122 153 N HN 0.092 nan 8.380 nan 0.000 0.499 154 P HA 0.093 nan 4.420 nan 0.000 0.245 154 P C -0.323 176.707 177.300 -0.450 0.000 1.206 154 P CA 0.183 63.017 63.100 -0.443 0.000 0.781 154 P CB 0.034 31.444 31.700 -0.485 0.000 0.994 155 F N 0.464 120.182 119.950 -0.387 0.000 2.399 155 F HA 0.192 4.720 4.527 0.001 0.000 0.342 155 F C 1.671 177.318 175.800 -0.254 0.000 1.106 155 F CA -0.527 57.302 58.000 -0.286 0.000 1.196 155 F CB 0.168 39.019 39.000 -0.248 0.000 1.163 155 F HN -0.048 nan 8.300 nan 0.000 0.547 156 H N 5.458 124.412 119.070 -0.193 0.000 3.001 156 H HA 0.016 4.572 4.556 0.001 0.000 0.334 156 H C -1.582 173.629 175.328 -0.195 0.000 1.034 156 H CA -0.960 54.906 56.048 -0.303 0.000 1.420 156 H CB 1.446 30.848 29.762 -0.600 0.000 1.405 156 H HN 0.333 nan 8.280 nan 0.000 0.593 157 P HA -0.071 nan 4.420 nan 0.000 0.227 157 P C 0.767 178.177 177.300 0.184 0.000 1.161 157 P CA 0.955 64.048 63.100 -0.012 0.000 0.788 157 P CB 0.093 31.780 31.700 -0.021 0.000 0.822 158 F N -2.377 117.724 119.950 0.253 0.000 2.729 158 F HA 0.439 4.966 4.527 0.001 0.000 0.304 158 F C 0.469 176.281 175.800 0.021 0.000 1.008 158 F CA -0.414 57.665 58.000 0.132 0.000 1.188 158 F CB -0.737 38.317 39.000 0.090 0.000 0.980 158 F HN -0.399 nan 8.300 nan 0.000 0.627 159 S N 2.127 117.540 115.700 -0.477 0.000 2.549 159 S HA 0.532 5.002 4.470 0.001 0.000 0.279 159 S C 0.039 174.391 174.600 -0.414 0.000 1.321 159 S CA 0.045 57.903 58.200 -0.571 0.000 1.054 159 S CB 0.685 63.215 63.200 -1.116 0.000 0.899 159 S HN 0.611 nan 8.310 nan 0.000 0.497 160 S N 1.559 117.083 115.700 -0.292 0.000 2.607 160 S HA 0.743 5.213 4.470 0.001 0.000 0.273 160 S C -1.437 173.073 174.600 -0.150 0.000 1.148 160 S CA -0.916 57.116 58.200 -0.280 0.000 0.833 160 S CB 0.623 63.751 63.200 -0.121 0.000 1.130 160 S HN 0.319 nan 8.310 nan 0.000 0.470 161 F N 1.775 121.620 119.950 -0.175 0.000 2.385 161 F HA 0.481 5.008 4.527 0.001 0.000 0.360 161 F C 0.294 176.031 175.800 -0.105 0.000 1.122 161 F CA -1.331 56.582 58.000 -0.146 0.000 1.090 161 F CB 1.131 40.003 39.000 -0.214 0.000 1.150 161 F HN 0.730 nan 8.300 nan 0.000 0.472 162 D N 1.702 122.183 120.400 0.136 0.000 2.317 162 D HA 0.149 4.789 4.640 0.001 0.000 0.234 162 D C 1.111 177.417 176.300 0.010 0.000 1.112 162 D CA -0.154 53.866 54.000 0.034 0.000 0.840 162 D CB 1.161 41.961 40.800 0.000 0.000 1.078 162 D HN 0.574 nan 8.370 nan 0.000 0.486 163 T N 1.011 115.567 114.554 0.005 0.000 3.085 163 T HA 0.030 4.380 4.350 0.001 0.000 0.263 163 T C 1.782 176.434 174.700 -0.080 0.000 1.127 163 T CA 0.573 62.718 62.100 0.075 0.000 1.103 163 T CB -0.018 69.006 68.868 0.260 0.000 0.921 163 T HN 0.304 nan 8.240 nan 0.000 0.510 164 A N 1.814 124.365 122.820 -0.450 0.000 1.930 164 A HA -0.014 4.307 4.320 0.001 0.000 0.217 164 A C 2.569 180.092 177.584 -0.102 0.000 1.175 164 A CA 1.900 53.691 52.037 -0.410 0.000 0.627 164 A CB -1.359 17.355 19.000 -0.476 0.000 0.815 164 A HN 0.514 nan 8.150 nan 0.000 0.443 165 T N 0.432 114.938 114.554 -0.080 0.000 2.737 165 T HA -0.055 4.295 4.350 0.001 0.000 0.265 165 T C 1.842 176.524 174.700 -0.029 0.000 1.038 165 T CA 1.422 63.499 62.100 -0.038 0.000 1.144 165 T CB -0.377 68.473 68.868 -0.029 0.000 0.866 165 T HN 0.355 nan 8.240 nan 0.000 0.434 166 L N 0.778 121.989 121.223 -0.020 0.000 2.046 166 L HA -0.108 4.232 4.340 0.001 0.000 0.208 166 L C 3.008 179.868 176.870 -0.016 0.000 1.077 166 L CA 1.339 56.162 54.840 -0.028 0.000 0.747 166 L CB -0.626 41.441 42.059 0.014 0.000 0.896 166 L HN 0.246 nan 8.230 nan 0.000 0.432 167 A N 0.063 122.925 122.820 0.070 0.000 1.969 167 A HA -0.071 4.249 4.320 0.001 0.000 0.218 167 A C 2.382 180.021 177.584 0.092 0.000 1.169 167 A CA 1.461 53.589 52.037 0.153 0.000 0.635 167 A CB -1.081 18.096 19.000 0.294 0.000 0.810 167 A HN 0.450 nan 8.150 nan 0.000 0.445 168 G N 0.126 108.956 108.800 0.051 0.000 2.421 168 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 168 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 168 G C 1.490 176.390 174.900 0.000 0.000 1.171 168 G CA 1.233 46.353 45.100 0.033 0.000 0.775 168 G HN 0.492 nan 8.290 nan 0.000 0.543 169 L N 1.353 122.556 121.223 -0.032 0.000 1.970 169 L HA 0.082 4.422 4.340 0.001 0.000 0.212 169 L C 3.013 179.822 176.870 -0.102 0.000 1.071 169 L CA 2.648 57.457 54.840 -0.052 0.000 0.751 169 L CB -0.757 41.263 42.059 -0.065 0.000 0.889 169 L HN 0.227 nan 8.230 nan 0.000 0.432 170 A N -2.235 120.447 122.820 -0.230 0.000 1.930 170 A HA -0.091 4.229 4.320 0.001 0.000 0.215 170 A C 1.598 178.844 177.584 -0.562 0.000 1.176 170 A CA 1.673 53.411 52.037 -0.498 0.000 0.632 170 A CB -0.577 17.890 19.000 -0.888 0.000 0.819 170 A HN 0.651 nan 8.150 nan 0.000 0.445 171 Y N -2.057 118.268 120.300 0.042 0.000 2.563 171 Y HA 0.404 4.954 4.550 0.001 0.000 0.250 171 Y C 1.550 177.467 175.900 0.029 0.000 1.126 171 Y CA -0.034 58.087 58.100 0.034 0.000 1.231 171 Y CB 0.517 38.996 38.460 0.031 0.000 1.288 171 Y HN 0.374 nan 8.280 nan 0.000 0.537 172 G N 0.888 109.756 108.800 0.113 0.000 2.179 172 G HA2 -0.232 3.729 3.960 0.001 0.000 0.257 172 G HA3 -0.232 3.729 3.960 0.001 0.000 0.257 172 G C -0.263 174.693 174.900 0.094 0.000 1.010 172 G CA 0.042 45.193 45.100 0.084 0.000 0.736 172 G HN 0.258 nan 8.290 nan 0.000 0.513 173 Q N -0.685 119.191 119.800 0.128 0.000 2.356 173 Q HA 0.572 4.913 4.340 0.001 0.000 0.270 173 Q C 1.016 177.090 176.000 0.123 0.000 1.058 173 Q CA 0.137 56.007 55.803 0.112 0.000 0.802 173 Q CB 1.727 30.535 28.738 0.117 0.000 1.303 173 Q HN 0.482 nan 8.270 nan 0.000 0.444 174 T N -3.089 111.527 114.554 0.104 0.000 2.990 174 T HA 0.198 4.549 4.350 0.001 0.000 0.250 174 T C 0.800 175.648 174.700 0.247 0.000 1.041 174 T CA 0.033 62.215 62.100 0.137 0.000 1.010 174 T CB 0.364 69.275 68.868 0.072 0.000 1.003 174 T HN 0.219 nan 8.240 nan 0.000 0.499 175 V N 3.306 123.291 119.914 0.119 0.000 2.498 175 V HA 0.288 4.408 4.120 0.001 0.000 0.279 175 V C 1.499 177.499 176.094 -0.156 0.000 1.048 175 V CA -0.688 61.627 62.300 0.025 0.000 0.967 175 V CB 1.139 32.946 31.823 -0.028 0.000 0.988 175 V HN 0.271 nan 8.190 nan 0.000 0.473 176 L N 6.222 127.166 121.223 -0.465 0.000 1.989 176 L HA -0.139 4.201 4.340 0.001 0.000 0.211 176 L C 2.388 178.796 176.870 -0.770 0.000 1.071 176 L CA 2.768 57.139 54.840 -0.781 0.000 0.749 176 L CB -0.753 40.797 42.059 -0.848 0.000 0.890 176 L HN 0.745 nan 8.230 nan 0.000 0.431 177 A N -0.629 121.637 122.820 -0.923 0.000 1.883 177 A HA -0.281 4.039 4.320 0.001 0.000 0.217 177 A C 2.350 179.636 177.584 -0.497 0.000 1.186 177 A CA 2.301 53.661 52.037 -1.128 0.000 0.624 177 A CB -0.607 18.046 19.000 -0.578 0.000 0.822 177 A HN 0.545 nan 8.150 nan 0.000 0.444 178 K N -0.452 119.776 120.400 -0.287 0.000 2.097 178 K HA 0.022 4.342 4.320 0.001 0.000 0.205 178 K C 2.292 178.804 176.600 -0.146 0.000 1.050 178 K CA 0.962 57.158 56.287 -0.152 0.000 0.938 178 K CB -0.299 32.154 32.500 -0.079 0.000 0.718 178 K HN 0.455 nan 8.250 nan 0.000 0.442 179 A N 1.018 123.750 122.820 -0.147 0.000 1.877 179 A HA -0.193 4.127 4.320 0.001 0.000 0.216 179 A C 2.382 179.829 177.584 -0.229 0.000 1.186 179 A CA 1.528 53.511 52.037 -0.089 0.000 0.620 179 A CB -1.033 18.000 19.000 0.054 0.000 0.822 179 A HN 0.417 nan 8.150 nan 0.000 0.443 180 C N -0.966 118.205 119.300 -0.214 0.000 2.429 180 C HA -0.133 4.328 4.460 0.001 0.000 0.277 180 C C 2.910 177.812 174.990 -0.148 0.000 1.262 180 C CA 1.207 60.141 59.018 -0.140 0.000 1.733 180 C CB -1.498 26.246 27.740 0.007 0.000 2.010 180 C HN 0.688 nan 8.230 nan 0.000 0.483 181 Q N 0.757 120.478 119.800 -0.131 0.000 2.084 181 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 181 Q C 2.500 178.403 176.000 -0.162 0.000 0.978 181 Q CA 1.853 57.598 55.803 -0.096 0.000 0.844 181 Q CB -0.349 28.355 28.738 -0.058 0.000 0.898 181 Q HN 0.745 nan 8.270 nan 0.000 0.426 182 A N 0.887 123.559 122.820 -0.247 0.000 1.972 182 A HA -0.096 4.224 4.320 0.001 0.000 0.219 182 A C 2.204 179.451 177.584 -0.561 0.000 1.169 182 A CA 1.493 53.338 52.037 -0.320 0.000 0.635 182 A CB -0.671 18.160 19.000 -0.282 0.000 0.810 182 A HN 0.395 nan 8.150 nan 0.000 0.446 183 A N -1.402 120.944 122.820 -0.790 0.000 2.168 183 A HA 0.427 4.748 4.320 0.001 0.000 0.215 183 A C 1.557 179.019 177.584 -0.204 0.000 1.152 183 A CA 1.444 53.096 52.037 -0.640 0.000 0.716 183 A CB -1.143 17.573 19.000 -0.473 0.000 0.794 183 A HN 2.153 nan 8.150 nan 0.000 0.465 187 F N 1.526 121.496 119.950 0.033 0.000 2.539 187 F HA 0.569 5.097 4.527 0.001 0.000 0.328 187 F C 0.309 176.170 175.800 0.101 0.000 1.148 187 F CA 0.184 58.240 58.000 0.094 0.000 0.940 187 F CB 1.412 40.432 39.000 0.034 0.000 1.194 187 F HN 0.794 nan 8.300 nan 0.000 0.438 188 D N 2.645 123.042 120.400 -0.004 0.000 2.358 188 D HA 0.279 4.919 4.640 0.001 0.000 0.258 188 D C 0.293 176.615 176.300 0.036 0.000 1.223 188 D CA 0.141 54.109 54.000 -0.053 0.000 0.886 188 D CB 0.304 40.945 40.800 -0.264 0.000 1.120 188 D HN 0.943 nan 8.370 nan 0.000 0.482 189 N N 2.617 121.374 118.700 0.094 0.000 2.670 189 N HA 0.249 4.989 4.740 0.001 0.000 0.296 189 N C 0.662 176.177 175.510 0.008 0.000 1.216 189 N CA -0.106 53.004 53.050 0.100 0.000 1.123 189 N CB -0.559 37.976 38.487 0.079 0.000 1.459 189 N HN 0.652 nan 8.380 nan 0.000 0.509 190 R N -0.396 120.077 120.500 -0.044 0.000 2.649 190 R HA 0.253 4.594 4.340 0.001 0.000 0.270 190 R C 0.716 176.965 176.300 -0.085 0.000 1.105 190 R CA -0.107 55.910 56.100 -0.138 0.000 1.193 190 R CB 0.680 30.812 30.300 -0.280 0.000 1.120 190 R HN 0.780 nan 8.270 nan 0.000 0.561 191 E N -0.266 119.869 120.200 -0.109 0.000 2.473 191 E HA 0.186 4.536 4.350 0.001 0.000 0.204 191 E C -0.341 176.189 176.600 -0.116 0.000 0.994 191 E CA -0.141 56.211 56.400 -0.079 0.000 0.945 191 E CB 0.765 30.428 29.700 -0.062 0.000 0.990 191 E HN 0.508 nan 8.360 nan 0.000 0.493 192 A N 1.842 124.563 122.820 -0.164 0.000 2.353 192 A HA 0.261 4.581 4.320 0.001 0.000 0.299 192 A C -1.195 176.251 177.584 -0.231 0.000 1.089 192 A CA -0.675 51.245 52.037 -0.196 0.000 0.736 192 A CB 0.640 19.548 19.000 -0.153 0.000 1.195 192 A HN 0.351 nan 8.150 nan 0.000 0.447 193 H N 1.966 120.782 119.070 -0.423 0.000 2.929 193 H HA 0.357 4.913 4.556 0.001 0.000 0.317 193 H C -0.333 174.878 175.328 -0.195 0.000 1.031 193 H CA 1.378 57.215 56.048 -0.352 0.000 1.466 193 H CB 0.966 30.337 29.762 -0.652 0.000 1.482 193 H HN 0.599 nan 8.280 nan 0.000 0.561 194 S N 2.866 118.376 115.700 -0.316 0.000 2.513 194 S HA 0.547 5.017 4.470 0.001 0.000 0.299 194 S C 0.717 175.268 174.600 -0.082 0.000 1.087 194 S CA -0.133 57.995 58.200 -0.120 0.000 1.012 194 S CB 1.394 64.496 63.200 -0.163 0.000 1.044 194 S HN 0.788 nan 8.310 nan 0.000 0.485 195 A N 4.307 127.177 122.820 0.083 0.000 1.970 195 A HA 0.096 4.416 4.320 0.001 0.000 0.216 195 A C 2.053 179.651 177.584 0.023 0.000 1.170 195 A CA 0.914 53.037 52.037 0.143 0.000 0.645 195 A CB -0.462 18.700 19.000 0.270 0.000 0.816 195 A HN 0.886 nan 8.150 nan 0.000 0.447 196 R N -1.977 118.411 120.500 -0.186 0.000 2.081 196 R HA -0.178 4.162 4.340 0.001 0.000 0.235 196 R C 2.015 178.223 176.300 -0.154 0.000 1.131 196 R CA 1.888 57.789 56.100 -0.331 0.000 0.960 196 R CB -0.429 29.379 30.300 -0.819 0.000 0.856 196 R HN 0.613 nan 8.270 nan 0.000 0.436 197 Y N 1.246 121.390 120.300 -0.261 0.000 2.163 197 Y HA -0.182 4.369 4.550 0.001 0.000 0.288 197 Y C 1.619 177.415 175.900 -0.174 0.000 1.136 197 Y CA 1.969 59.918 58.100 -0.250 0.000 1.147 197 Y CB -0.138 38.123 38.460 -0.331 0.000 0.987 197 Y HN 0.112 nan 8.280 nan 0.000 0.509 198 D N -1.176 119.192 120.400 -0.053 0.000 2.144 198 D HA -0.137 4.503 4.640 0.001 0.000 0.200 198 D C 2.131 178.437 176.300 0.010 0.000 0.978 198 D CA 1.801 55.807 54.000 0.010 0.000 0.833 198 D CB -0.291 40.572 40.800 0.105 0.000 0.961 198 D HN 0.302 nan 8.370 nan 0.000 0.470 199 T N 0.013 114.573 114.554 0.009 0.000 2.777 199 T HA -0.140 4.211 4.350 0.001 0.000 0.266 199 T C 1.731 176.428 174.700 -0.005 0.000 1.040 199 T CA 1.114 63.235 62.100 0.036 0.000 1.141 199 T CB -0.079 68.829 68.868 0.066 0.000 0.868 199 T HN 0.275 nan 8.240 nan 0.000 0.444 200 E N 0.698 120.849 120.200 -0.082 0.000 2.047 200 E HA -0.173 4.178 4.350 0.001 0.000 0.191 200 E C 2.039 178.577 176.600 -0.102 0.000 0.987 200 E CA 0.945 57.285 56.400 -0.101 0.000 0.799 200 E CB 0.087 29.684 29.700 -0.171 0.000 0.752 200 E HN 0.188 nan 8.360 nan 0.000 0.449 201 K N 0.069 120.358 120.400 -0.185 0.000 2.062 201 K HA -0.043 4.277 4.320 0.001 0.000 0.205 201 K C 2.245 178.871 176.600 0.044 0.000 1.051 201 K CA 1.413 57.640 56.287 -0.100 0.000 0.941 201 K CB -0.592 31.835 32.500 -0.122 0.000 0.719 201 K HN 0.169 nan 8.250 nan 0.000 0.440 202 T N 1.667 116.262 114.554 0.069 0.000 2.746 202 T HA -0.129 4.222 4.350 0.001 0.000 0.267 202 T C 1.995 176.795 174.700 0.167 0.000 1.039 202 T CA 1.486 63.668 62.100 0.136 0.000 1.142 202 T CB -0.214 68.740 68.868 0.143 0.000 0.866 202 T HN 0.316 nan 8.240 nan 0.000 0.444 203 A N 1.682 124.577 122.820 0.124 0.000 1.877 203 A HA -0.163 4.157 4.320 0.001 0.000 0.216 203 A C 2.224 179.930 177.584 0.202 0.000 1.186 203 A CA 1.694 53.829 52.037 0.163 0.000 0.620 203 A CB -0.564 18.499 19.000 0.105 0.000 0.822 203 A HN 0.572 nan 8.150 nan 0.000 0.443 204 E N -0.818 119.461 120.200 0.131 0.000 2.051 204 E HA -0.193 4.158 4.350 0.001 0.000 0.192 204 E C 1.963 178.653 176.600 0.149 0.000 0.991 204 E CA 1.186 57.658 56.400 0.119 0.000 0.799 204 E CB -0.292 29.446 29.700 0.063 0.000 0.748 204 E HN 0.471 nan 8.360 nan 0.000 0.449 205 L N 0.635 121.958 121.223 0.166 0.000 2.012 205 L HA -0.194 4.146 4.340 0.001 0.000 0.210 205 L C 2.130 179.144 176.870 0.239 0.000 1.073 205 L CA 1.627 56.589 54.840 0.203 0.000 0.748 205 L CB -0.554 41.630 42.059 0.208 0.000 0.891 205 L HN 0.093 nan 8.230 nan 0.000 0.431 206 F N -0.605 119.412 119.950 0.111 0.000 2.113 206 F HA -0.221 4.306 4.527 0.001 0.000 0.297 206 F C 2.470 178.326 175.800 0.093 0.000 1.103 206 F CA 1.827 59.880 58.000 0.087 0.000 1.248 206 F CB -0.853 38.191 39.000 0.073 0.000 0.999 206 F HN 0.151 nan 8.300 nan 0.000 0.475 207 C N 0.787 120.119 119.300 0.054 0.000 2.440 207 C HA -0.027 4.433 4.460 0.001 0.000 0.278 207 C C 3.086 178.075 174.990 -0.001 0.000 1.295 207 C CA 1.120 60.124 59.018 -0.023 0.000 1.738 207 C CB -1.937 25.888 27.740 0.142 0.000 1.987 207 C HN 0.725 nan 8.230 nan 0.000 0.492 208 G N 0.441 109.279 108.800 0.063 0.000 2.402 208 G HA2 -0.133 3.827 3.960 0.001 0.000 0.216 208 G HA3 -0.133 3.827 3.960 0.001 0.000 0.216 208 G C 1.471 176.422 174.900 0.085 0.000 1.162 208 G CA 0.678 45.837 45.100 0.099 0.000 0.777 208 G HN 0.529 nan 8.290 nan 0.000 0.539 209 I N 0.268 120.859 120.570 0.035 0.000 2.286 209 I HA -0.100 4.071 4.170 0.001 0.000 0.245 209 I C 2.730 178.823 176.117 -0.039 0.000 1.104 209 I CA 0.324 61.616 61.300 -0.013 0.000 1.397 209 I CB -0.138 37.829 38.000 -0.055 0.000 1.072 209 I HN 0.005 nan 8.210 nan 0.000 0.417 210 V N 1.299 121.106 119.914 -0.178 0.000 2.343 210 V HA -0.257 3.864 4.120 0.001 0.000 0.247 210 V C 2.119 178.245 176.094 0.054 0.000 1.051 210 V CA 1.821 64.029 62.300 -0.153 0.000 1.036 210 V CB -0.837 30.774 31.823 -0.354 0.000 0.654 210 V HN 0.451 nan 8.190 nan 0.000 0.451 211 N N 0.193 118.953 118.700 0.101 0.000 2.188 211 N HA -0.101 4.640 4.740 0.001 0.000 0.184 211 N C 1.967 177.632 175.510 0.258 0.000 1.018 211 N CA 1.151 54.364 53.050 0.272 0.000 0.858 211 N CB -0.342 38.346 38.487 0.336 0.000 0.989 211 N HN 0.462 nan 8.380 nan 0.000 0.426 212 R N -0.103 120.503 120.500 0.176 0.000 2.081 212 R HA -0.123 4.217 4.340 0.001 0.000 0.235 212 R C 2.112 178.506 176.300 0.156 0.000 1.131 212 R CA 0.892 57.081 56.100 0.148 0.000 0.960 212 R CB -0.395 29.969 30.300 0.107 0.000 0.856 212 R HN 0.434 nan 8.270 nan 0.000 0.436 213 W N 2.488 123.789 121.300 0.003 0.000 2.304 213 W HA -0.291 4.370 4.660 0.001 0.000 0.315 213 W C 1.865 178.411 176.519 0.046 0.000 1.233 213 W CA 1.682 59.031 57.345 0.006 0.000 1.261 213 W CB -0.148 29.297 29.460 -0.026 0.000 1.150 213 W HN 0.074 nan 8.180 nan 0.000 0.494 214 K N 0.645 121.138 120.400 0.156 0.000 2.057 214 K HA -0.147 4.173 4.320 0.001 0.000 0.206 214 K C 0.817 177.432 176.600 0.024 0.000 1.050 214 K CA 1.053 57.382 56.287 0.069 0.000 0.935 214 K CB -0.290 32.237 32.500 0.046 0.000 0.715 214 K HN 0.095 nan 8.250 nan 0.000 0.439 218 G N -0.558 107.931 108.800 -0.518 0.000 2.712 218 G HA2 0.297 4.257 3.960 0.001 0.000 0.212 218 G HA3 0.297 4.257 3.960 0.001 0.000 0.212 218 G C 0.470 175.422 174.900 0.085 0.000 1.142 218 G CA 0.360 45.024 45.100 -0.726 0.000 0.789 218 G HN 0.281 nan 8.290 nan 0.000 0.535 219 W N 0.000 121.244 121.300 -0.094 0.000 2.388 219 W HA 0.000 4.660 4.660 0.001 0.000 0.303 219 W CA 0.000 57.349 57.345 0.007 0.000 1.226 219 W CB 0.000 29.502 29.460 0.069 0.000 1.126 219 W HN 0.000 nan 8.180 nan 0.000 0.535