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 1i7f_1_A DATA FIRST_RESID 6 DATA SEQUENCE HDQLHRYLFE NFAVRGELVT VSETLQQILE NHDYPQPVKN VLAELLVATS DATA SEQUENCE LLTATLKFDG DITVQLQGDG PXNLAVINGN NNQQXRGVAR VQGEIPENAD DATA SEQUENCE LKTLVGNGYV VITITPSEGE RYQGVVGLEG DTLAADLEDY FXRSEQLPTR DATA SEQUENCE LFIRTGDVDG KPAAGGXLLQ VXPAQNAQQD DFDHLATLTE TIKTEELLTL DATA SEQUENCE PANEVLWRLY HEEEVTVYDP QDVEFKCT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.350 175.328 0.036 0.000 0.993 6 H CA 0.000 56.065 56.048 0.029 0.000 1.023 6 H CB 0.000 29.781 29.762 0.031 0.000 1.292 7 D N 2.550 123.045 120.400 0.158 0.000 2.316 7 D HA 0.394 5.033 4.640 -0.001 0.000 0.245 7 D C -0.265 176.074 176.300 0.066 0.000 1.171 7 D CA -0.064 53.998 54.000 0.104 0.000 0.856 7 D CB 1.109 41.946 40.800 0.062 0.000 1.090 7 D HN 0.444 nan 8.370 nan 0.000 0.476 8 Q N 1.145 120.979 119.800 0.055 0.000 2.416 8 Q HA 0.548 4.887 4.340 -0.001 0.000 0.281 8 Q C -1.353 174.578 176.000 -0.115 0.000 1.067 8 Q CA -1.014 54.740 55.803 -0.081 0.000 0.809 8 Q CB 2.933 31.559 28.738 -0.186 0.000 1.418 8 Q HN 0.405 nan 8.270 nan 0.000 0.411 9 L N 1.894 122.984 121.223 -0.221 0.000 2.325 9 L HA 0.502 4.842 4.340 -0.001 0.000 0.281 9 L C -1.514 175.190 176.870 -0.276 0.000 1.004 9 L CA -0.475 54.290 54.840 -0.126 0.000 0.823 9 L CB 0.799 42.823 42.059 -0.058 0.000 1.236 9 L HN 0.700 nan 8.230 nan 0.000 0.415 10 H N 3.862 122.974 119.070 0.071 0.000 2.459 10 H HA 0.511 5.066 4.556 -0.001 0.000 0.332 10 H C -0.763 174.649 175.328 0.140 0.000 1.094 10 H CA -0.574 55.529 56.048 0.093 0.000 1.224 10 H CB 1.191 31.012 29.762 0.099 0.000 1.449 10 H HN 0.440 nan 8.280 nan 0.000 0.484 11 R N 2.719 123.318 120.500 0.165 0.000 2.368 11 R HA 0.373 4.713 4.340 -0.001 0.000 0.302 11 R C -1.085 175.305 176.300 0.149 0.000 1.002 11 R CA -0.831 55.307 56.100 0.063 0.000 0.929 11 R CB 1.003 31.297 30.300 -0.009 0.000 1.073 11 R HN 0.695 nan 8.270 nan 0.000 0.464 12 Y N -0.019 120.266 120.300 -0.025 0.000 2.571 12 Y HA 0.651 5.201 4.550 -0.001 0.000 0.341 12 Y C -1.575 174.254 175.900 -0.118 0.000 1.076 12 Y CA -1.618 56.420 58.100 -0.102 0.000 1.029 12 Y CB 1.250 39.606 38.460 -0.174 0.000 1.308 12 Y HN 0.365 nan 8.280 nan 0.000 0.461 13 L N 2.734 123.941 121.223 -0.028 0.000 2.385 13 L HA 0.610 4.950 4.340 -0.001 0.000 0.273 13 L C -1.861 174.947 176.870 -0.102 0.000 0.990 13 L CA -1.030 53.790 54.840 -0.033 0.000 0.821 13 L CB 1.178 43.235 42.059 -0.003 0.000 1.279 13 L HN 0.662 nan 8.230 nan 0.000 0.412 14 F N 4.715 124.714 119.950 0.080 0.000 2.567 14 F HA 0.269 4.796 4.527 -0.000 0.000 0.352 14 F C 1.508 177.304 175.800 -0.006 0.000 1.229 14 F CA -0.226 57.801 58.000 0.045 0.000 1.228 14 F CB 0.008 39.071 39.000 0.106 0.000 1.568 14 F HN 0.613 nan 8.300 nan 0.000 0.634 15 E N 1.032 121.263 120.200 0.052 0.000 2.181 15 E HA -0.323 4.026 4.350 -0.001 0.000 0.225 15 E C 1.518 178.129 176.600 0.019 0.000 1.073 15 E CA 1.944 58.355 56.400 0.018 0.000 0.916 15 E CB -0.210 29.473 29.700 -0.029 0.000 0.793 15 E HN 0.558 nan 8.360 nan 0.000 0.472 16 N N -0.372 118.284 118.700 -0.073 0.000 2.331 16 N HA -0.059 4.681 4.740 -0.001 0.000 0.180 16 N C 1.727 177.298 175.510 0.102 0.000 1.019 16 N CA 0.743 53.730 53.050 -0.105 0.000 0.881 16 N CB -0.257 38.027 38.487 -0.339 0.000 0.972 16 N HN 0.280 nan 8.380 nan 0.000 0.435 17 F N 0.323 120.335 119.950 0.103 0.000 2.695 17 F HA 0.358 4.885 4.527 -0.000 0.000 0.303 17 F C 0.894 176.728 175.800 0.057 0.000 1.091 17 F CA -0.380 57.657 58.000 0.061 0.000 1.300 17 F CB 0.337 39.350 39.000 0.022 0.000 1.071 17 F HN -0.162 nan 8.300 nan 0.000 0.578 18 A N 1.254 124.225 122.820 0.252 0.000 2.578 18 A HA -0.144 4.175 4.320 -0.001 0.000 0.298 18 A C -0.600 177.074 177.584 0.151 0.000 1.472 18 A CA 0.317 52.450 52.037 0.159 0.000 0.734 18 A CB -2.196 16.870 19.000 0.110 0.000 1.091 18 A HN 0.142 nan 8.150 nan 0.000 0.426 19 V N 2.703 122.747 119.914 0.218 0.000 2.524 19 V HA 0.500 4.620 4.120 -0.001 0.000 0.297 19 V C 0.565 176.811 176.094 0.254 0.000 1.035 19 V CA -0.142 62.270 62.300 0.185 0.000 0.867 19 V CB 1.736 33.637 31.823 0.130 0.000 1.004 19 V HN 0.963 nan 8.190 nan 0.000 0.426 20 R N 3.252 123.812 120.500 0.100 0.000 2.490 20 R HA 0.800 5.140 4.340 -0.001 0.000 0.278 20 R C 0.041 176.293 176.300 -0.080 0.000 1.069 20 R CA -0.220 55.883 56.100 0.005 0.000 1.080 20 R CB 1.517 31.785 30.300 -0.053 0.000 1.030 20 R HN 0.724 nan 8.270 nan 0.000 0.491 21 G N 0.938 109.496 108.800 -0.404 0.000 2.533 21 G HA2 0.467 4.427 3.960 -0.001 0.000 0.304 21 G HA3 0.467 4.427 3.960 -0.001 0.000 0.304 21 G C -1.442 172.835 174.900 -1.038 0.000 1.263 21 G CA -0.741 43.848 45.100 -0.852 0.000 0.964 21 G HN 0.623 nan 8.290 nan 0.000 0.479 22 E N 0.043 119.911 120.200 -0.554 0.000 2.290 22 E HA 0.363 4.713 4.350 -0.001 0.000 0.274 22 E C -1.540 175.175 176.600 0.191 0.000 0.889 22 E CA -0.705 55.614 56.400 -0.135 0.000 0.760 22 E CB 2.867 32.526 29.700 -0.067 0.000 1.206 22 E HN 0.265 nan 8.360 nan 0.000 0.419 23 L N 4.324 125.757 121.223 0.351 0.000 2.381 23 L HA 0.712 5.052 4.340 -0.001 0.000 0.274 23 L C -1.592 175.433 176.870 0.258 0.000 0.988 23 L CA -0.683 54.356 54.840 0.332 0.000 0.824 23 L CB 1.607 43.873 42.059 0.344 0.000 1.263 23 L HN 0.498 nan 8.230 nan 0.000 0.410 24 V N 4.130 124.156 119.914 0.186 0.000 3.087 24 V HA 0.804 4.924 4.120 -0.001 0.000 0.306 24 V C -0.738 175.431 176.094 0.124 0.000 1.187 24 V CA -0.049 62.340 62.300 0.148 0.000 0.999 24 V CB 2.825 34.703 31.823 0.091 0.000 1.049 24 V HN 0.981 nan 8.190 nan 0.000 0.431 25 T N 2.071 116.695 114.554 0.116 0.000 2.912 25 T HA 0.801 5.151 4.350 -0.001 0.000 0.299 25 T C -0.876 173.870 174.700 0.077 0.000 1.052 25 T CA -0.437 61.721 62.100 0.096 0.000 0.996 25 T CB 1.397 70.331 68.868 0.111 0.000 1.070 25 T HN 1.493 nan 8.240 nan 0.000 0.465 26 V N -0.102 119.847 119.914 0.058 0.000 2.735 26 V HA 0.952 5.071 4.120 -0.001 0.000 0.310 26 V C 0.023 176.139 176.094 0.036 0.000 1.061 26 V CA -0.563 61.763 62.300 0.044 0.000 0.913 26 V CB 1.411 33.255 31.823 0.034 0.000 1.005 26 V HN 1.041 nan 8.190 nan 0.000 0.428 27 S N 0.739 116.458 115.700 0.031 0.000 4.476 27 S HA 0.058 4.528 4.470 -0.001 0.000 0.193 27 S C 1.270 175.883 174.600 0.021 0.000 1.131 27 S CA 0.363 58.576 58.200 0.021 0.000 1.198 27 S CB -0.228 62.979 63.200 0.011 0.000 1.566 27 S HN 0.852 nan 8.310 nan 0.000 0.507 28 E N 1.791 122.004 120.200 0.022 0.000 2.031 28 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 28 E C 1.736 178.353 176.600 0.028 0.000 0.994 28 E CA 1.795 58.209 56.400 0.023 0.000 0.800 28 E CB -0.354 29.363 29.700 0.028 0.000 0.752 28 E HN 0.480 nan 8.360 nan 0.000 0.447 29 T N 1.793 116.365 114.554 0.030 0.000 2.777 29 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 29 T C 1.887 176.605 174.700 0.029 0.000 1.040 29 T CA 0.934 63.051 62.100 0.029 0.000 1.141 29 T CB -0.269 68.615 68.868 0.026 0.000 0.868 29 T HN 0.058 nan 8.240 nan 0.000 0.444 30 L N 1.342 122.581 121.223 0.028 0.000 2.083 30 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 30 L C 2.407 179.301 176.870 0.040 0.000 1.083 30 L CA 1.654 56.511 54.840 0.027 0.000 0.752 30 L CB -0.714 41.359 42.059 0.024 0.000 0.899 30 L HN 0.107 nan 8.230 nan 0.000 0.433 31 Q N -0.299 119.525 119.800 0.039 0.000 2.050 31 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 31 Q C 2.166 178.201 176.000 0.059 0.000 0.980 31 Q CA 2.079 57.909 55.803 0.046 0.000 0.840 31 Q CB -0.535 28.223 28.738 0.034 0.000 0.898 31 Q HN 0.695 nan 8.270 nan 0.000 0.424 32 Q N -0.102 119.729 119.800 0.052 0.000 2.226 32 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 32 Q C 2.048 178.097 176.000 0.082 0.000 0.975 32 Q CA 0.718 56.557 55.803 0.060 0.000 0.866 32 Q CB 0.004 28.770 28.738 0.047 0.000 0.915 32 Q HN 0.401 nan 8.270 nan 0.000 0.440 33 I N 0.047 120.658 120.570 0.068 0.000 3.059 33 I HA -0.140 4.030 4.170 -0.001 0.000 0.270 33 I C 1.594 177.763 176.117 0.087 0.000 1.238 33 I CA 0.677 62.011 61.300 0.057 0.000 1.478 33 I CB 0.198 38.209 38.000 0.020 0.000 1.097 33 I HN 0.186 nan 8.210 nan 0.000 0.455 34 L N 0.082 121.390 121.223 0.141 0.000 2.575 34 L HA 0.095 4.434 4.340 -0.001 0.000 0.228 34 L C 1.079 178.095 176.870 0.244 0.000 1.075 34 L CA -0.049 54.930 54.840 0.231 0.000 0.867 34 L CB -0.037 42.135 42.059 0.190 0.000 1.097 34 L HN 0.197 nan 8.230 nan 0.000 0.485 35 E N 1.102 121.411 120.200 0.182 0.000 2.376 35 E HA -0.013 4.337 4.350 -0.001 0.000 0.266 35 E C -0.498 176.161 176.600 0.097 0.000 1.009 35 E CA -0.066 56.403 56.400 0.115 0.000 0.902 35 E CB 0.099 29.838 29.700 0.067 0.000 0.972 35 E HN 0.308 nan 8.360 nan 0.000 0.439 36 N N 1.884 120.561 118.700 -0.038 0.000 2.861 36 N HA -0.170 4.570 4.740 -0.001 0.000 0.247 36 N C -1.525 173.656 175.510 -0.549 0.000 1.117 36 N CA 0.385 53.302 53.050 -0.222 0.000 0.703 36 N CB -1.314 37.040 38.487 -0.222 0.000 1.052 36 N HN 0.629 nan 8.380 nan 0.000 0.555 37 H N -0.604 118.299 119.070 -0.278 0.000 3.198 37 H HA 0.154 4.710 4.556 -0.001 0.000 0.317 37 H C -1.125 173.891 175.328 -0.519 0.000 1.178 37 H CA -0.669 55.022 56.048 -0.595 0.000 1.609 37 H CB 0.830 29.850 29.762 -1.236 0.000 1.819 37 H HN 0.075 nan 8.280 nan 0.000 0.533 38 D N 2.419 122.686 120.400 -0.221 0.000 2.826 38 D HA -0.017 4.623 4.640 -0.001 0.000 0.229 38 D C -0.358 175.935 176.300 -0.012 0.000 1.091 38 D CA 0.171 54.119 54.000 -0.087 0.000 1.061 38 D CB -0.426 40.342 40.800 -0.052 0.000 1.155 38 D HN 0.457 nan 8.370 nan 0.000 0.450 39 Y N 1.293 121.635 120.300 0.070 0.000 2.511 39 Y HA 0.140 4.690 4.550 -0.001 0.000 0.332 39 Y C -1.131 174.785 175.900 0.028 0.000 1.177 39 Y CA -1.996 56.132 58.100 0.045 0.000 1.422 39 Y CB 0.228 38.707 38.460 0.032 0.000 1.271 39 Y HN 0.257 nan 8.280 nan 0.000 0.550 40 P HA -0.041 nan 4.420 nan 0.000 0.275 40 P C 0.081 177.434 177.300 0.088 0.000 1.270 40 P CA -0.237 62.925 63.100 0.104 0.000 0.791 40 P CB 0.926 32.670 31.700 0.073 0.000 1.089 41 Q N 0.018 119.850 119.800 0.055 0.000 2.030 41 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 41 Q C -0.496 175.515 176.000 0.018 0.000 0.986 41 Q CA 2.489 58.315 55.803 0.038 0.000 0.843 41 Q CB -2.243 26.511 28.738 0.027 0.000 0.904 41 Q HN 0.422 nan 8.270 nan 0.000 0.420 42 P HA -0.142 nan 4.420 nan 0.000 0.216 42 P C 1.616 178.897 177.300 -0.030 0.000 1.154 42 P CA 1.220 64.316 63.100 -0.007 0.000 0.865 42 P CB -0.053 31.645 31.700 -0.002 0.000 0.789 43 V N -0.142 119.750 119.914 -0.036 0.000 2.358 43 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 43 V C 2.180 178.175 176.094 -0.165 0.000 1.047 43 V CA 1.753 63.985 62.300 -0.113 0.000 1.035 43 V CB -1.033 30.714 31.823 -0.125 0.000 0.658 43 V HN 0.146 nan 8.190 nan 0.000 0.452 44 K N 0.311 120.658 120.400 -0.088 0.000 2.152 44 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 44 K C 2.001 178.566 176.600 -0.058 0.000 1.048 44 K CA 1.428 57.676 56.287 -0.066 0.000 0.933 44 K CB -0.250 32.268 32.500 0.029 0.000 0.721 44 K HN 0.474 nan 8.250 nan 0.000 0.447 45 N N 0.631 119.305 118.700 -0.043 0.000 2.135 45 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 45 N C 2.009 177.492 175.510 -0.044 0.000 1.027 45 N CA 1.601 54.633 53.050 -0.030 0.000 0.849 45 N CB -0.389 38.088 38.487 -0.017 0.000 1.002 45 N HN 0.163 nan 8.380 nan 0.000 0.425 46 V N -0.272 119.604 119.914 -0.064 0.000 2.515 46 V HA -0.045 4.074 4.120 -0.001 0.000 0.250 46 V C 2.096 178.142 176.094 -0.081 0.000 1.058 46 V CA 1.173 63.434 62.300 -0.066 0.000 1.064 46 V CB -0.819 30.959 31.823 -0.074 0.000 0.675 46 V HN 0.129 nan 8.190 nan 0.000 0.461 47 L N 0.411 121.563 121.223 -0.117 0.000 2.201 47 L HA 0.022 4.361 4.340 -0.001 0.000 0.212 47 L C 2.983 179.810 176.870 -0.071 0.000 1.105 47 L CA 1.336 56.100 54.840 -0.126 0.000 0.775 47 L CB -0.793 41.142 42.059 -0.206 0.000 0.913 47 L HN 0.464 nan 8.230 nan 0.000 0.440 48 A N 0.085 122.875 122.820 -0.050 0.000 1.873 48 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 48 A C 2.153 179.730 177.584 -0.012 0.000 1.186 48 A CA 1.386 53.411 52.037 -0.020 0.000 0.616 48 A CB -0.365 18.630 19.000 -0.009 0.000 0.823 48 A HN 0.382 nan 8.150 nan 0.000 0.442 49 E N -0.151 120.039 120.200 -0.015 0.000 2.058 49 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 49 E C 1.956 178.551 176.600 -0.009 0.000 0.997 49 E CA 1.230 57.627 56.400 -0.006 0.000 0.801 49 E CB -0.295 29.399 29.700 -0.010 0.000 0.746 49 E HN 0.596 nan 8.360 nan 0.000 0.450 50 L N 0.499 121.706 121.223 -0.027 0.000 2.083 50 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 50 L C 2.501 179.361 176.870 -0.018 0.000 1.083 50 L CA 0.324 55.147 54.840 -0.028 0.000 0.752 50 L CB -0.250 41.780 42.059 -0.048 0.000 0.899 50 L HN 0.208 nan 8.230 nan 0.000 0.433 51 L N -0.726 120.487 121.223 -0.017 0.000 2.093 51 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 51 L C 2.285 179.161 176.870 0.009 0.000 1.085 51 L CA 1.609 56.445 54.840 -0.006 0.000 0.755 51 L CB -0.324 41.731 42.059 -0.005 0.000 0.904 51 L HN -0.087 nan 8.230 nan 0.000 0.435 52 V N -0.077 119.847 119.914 0.016 0.000 2.270 52 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 52 V C 2.787 178.900 176.094 0.032 0.000 1.043 52 V CA 1.523 63.841 62.300 0.031 0.000 1.014 52 V CB -1.245 30.603 31.823 0.041 0.000 0.645 52 V HN 0.582 nan 8.190 nan 0.000 0.447 53 A N -0.044 122.792 122.820 0.025 0.000 1.883 53 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 53 A C 2.401 180.004 177.584 0.032 0.000 1.186 53 A CA 2.788 54.844 52.037 0.032 0.000 0.624 53 A CB -1.138 17.876 19.000 0.023 0.000 0.822 53 A HN 0.515 nan 8.150 nan 0.000 0.444 54 T N -0.662 113.901 114.554 0.016 0.000 2.708 54 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 54 T C 2.269 176.979 174.700 0.016 0.000 1.037 54 T CA 1.698 63.806 62.100 0.013 0.000 1.146 54 T CB -0.424 68.444 68.868 -0.000 0.000 0.865 54 T HN 0.512 nan 8.240 nan 0.000 0.435 55 S N 0.662 116.370 115.700 0.015 0.000 2.370 55 S HA -0.036 4.434 4.470 -0.001 0.000 0.226 55 S C 2.003 176.610 174.600 0.011 0.000 1.033 55 S CA 0.926 59.133 58.200 0.012 0.000 1.011 55 S CB -0.515 62.694 63.200 0.016 0.000 0.852 55 S HN 0.407 nan 8.310 nan 0.000 0.457 56 L N 0.467 121.702 121.223 0.020 0.000 2.027 56 L HA -0.076 4.264 4.340 -0.001 0.000 0.206 56 L C 2.324 179.196 176.870 0.003 0.000 1.074 56 L CA 0.717 55.564 54.840 0.013 0.000 0.745 56 L CB -0.563 41.508 42.059 0.021 0.000 0.898 56 L HN 0.301 nan 8.230 nan 0.000 0.433 57 L N -0.360 120.881 121.223 0.031 0.000 2.131 57 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 57 L C 2.623 179.505 176.870 0.020 0.000 1.092 57 L CA 1.827 56.703 54.840 0.060 0.000 0.759 57 L CB -1.367 40.765 42.059 0.122 0.000 0.903 57 L HN 0.237 nan 8.230 nan 0.000 0.435 58 T N -0.461 114.095 114.554 0.003 0.000 2.720 58 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 58 T C 1.741 176.411 174.700 -0.050 0.000 1.037 58 T CA 1.347 63.435 62.100 -0.021 0.000 1.144 58 T CB -0.350 68.510 68.868 -0.013 0.000 0.864 58 T HN 0.418 nan 8.240 nan 0.000 0.444 59 A N 1.448 124.242 122.820 -0.043 0.000 2.239 59 A HA 0.058 4.378 4.320 -0.001 0.000 0.209 59 A C 2.288 179.826 177.584 -0.076 0.000 1.171 59 A CA 1.363 53.365 52.037 -0.058 0.000 0.768 59 A CB -0.770 18.202 19.000 -0.047 0.000 0.790 59 A HN 0.612 nan 8.150 nan 0.000 0.478 60 T N -2.847 111.659 114.554 -0.080 0.000 3.040 60 T HA 0.357 4.707 4.350 -0.001 0.000 0.250 60 T C 0.536 175.146 174.700 -0.149 0.000 1.058 60 T CA -0.327 61.718 62.100 -0.091 0.000 0.988 60 T CB -0.486 68.348 68.868 -0.056 0.000 0.993 60 T HN 0.212 nan 8.240 nan 0.000 0.519 61 L N 1.898 122.992 121.223 -0.215 0.000 2.525 61 L HA 0.199 4.539 4.340 -0.001 0.000 0.278 61 L C 1.376 177.997 176.870 -0.414 0.000 1.218 61 L CA -0.171 54.398 54.840 -0.451 0.000 0.878 61 L CB 0.445 42.214 42.059 -0.483 0.000 1.127 61 L HN 0.062 nan 8.230 nan 0.000 0.492 62 K N 3.463 123.534 120.400 -0.548 0.000 2.358 62 K HA 0.217 4.536 4.320 -0.001 0.000 0.197 62 K C -0.398 176.153 176.600 -0.082 0.000 1.025 62 K CA 0.213 56.372 56.287 -0.214 0.000 1.104 62 K CB 0.299 32.769 32.500 -0.050 0.000 0.855 62 K HN 0.464 nan 8.250 nan 0.000 0.531 63 F N -1.352 118.600 119.950 0.004 0.000 2.692 63 F HA 0.526 5.053 4.527 -0.001 0.000 0.320 63 F C -1.012 174.795 175.800 0.011 0.000 1.123 63 F CA -1.776 56.228 58.000 0.006 0.000 0.961 63 F CB 0.358 39.362 39.000 0.007 0.000 1.383 63 F HN -0.332 nan 8.300 nan 0.000 0.483 64 D N 0.448 121.029 120.400 0.302 0.000 2.249 64 D HA 0.614 5.254 4.640 -0.001 0.000 0.246 64 D C 0.287 176.743 176.300 0.260 0.000 1.114 64 D CA 0.268 54.379 54.000 0.185 0.000 0.854 64 D CB 1.261 42.131 40.800 0.116 0.000 1.132 64 D HN 1.088 nan 8.370 nan 0.000 0.461 65 G N 1.262 110.175 108.800 0.189 0.000 2.321 65 G HA2 0.364 4.324 3.960 -0.001 0.000 0.296 65 G HA3 0.364 4.324 3.960 -0.001 0.000 0.296 65 G C -2.033 172.939 174.900 0.119 0.000 1.287 65 G CA -0.856 44.354 45.100 0.184 0.000 0.846 65 G HN 0.461 nan 8.290 nan 0.000 0.508 66 D N -0.861 119.605 120.400 0.109 0.000 2.342 66 D HA 0.615 5.255 4.640 -0.001 0.000 0.243 66 D C -0.734 175.614 176.300 0.081 0.000 1.019 66 D CA -0.580 53.463 54.000 0.072 0.000 0.864 66 D CB 2.820 43.650 40.800 0.050 0.000 1.315 66 D HN 0.593 nan 8.370 nan 0.000 0.468 67 I N 0.457 121.060 120.570 0.055 0.000 2.603 67 I HA 0.469 4.639 4.170 -0.001 0.000 0.300 67 I C -1.104 175.026 176.117 0.022 0.000 1.017 67 I CA -0.257 61.074 61.300 0.052 0.000 1.098 67 I CB 2.063 40.093 38.000 0.050 0.000 1.279 67 I HN 0.540 nan 8.210 nan 0.000 0.437 68 T N 5.716 120.272 114.554 0.004 0.000 2.916 68 T HA 0.616 4.966 4.350 -0.001 0.000 0.298 68 T C -1.437 173.235 174.700 -0.047 0.000 1.031 68 T CA -0.488 61.602 62.100 -0.018 0.000 0.993 68 T CB 1.435 70.293 68.868 -0.017 0.000 1.045 68 T HN 0.320 nan 8.240 nan 0.000 0.454 69 V N 6.143 126.025 119.914 -0.053 0.000 2.409 69 V HA 0.593 4.713 4.120 -0.001 0.000 0.291 69 V C -0.226 175.826 176.094 -0.071 0.000 1.020 69 V CA -0.650 61.600 62.300 -0.083 0.000 0.848 69 V CB 1.190 32.969 31.823 -0.074 0.000 0.990 69 V HN 1.020 nan 8.190 nan 0.000 0.430 70 Q N 5.064 124.818 119.800 -0.077 0.000 2.451 70 Q HA 0.854 5.194 4.340 -0.001 0.000 0.281 70 Q C -1.777 174.196 176.000 -0.045 0.000 1.099 70 Q CA -1.051 54.718 55.803 -0.056 0.000 0.806 70 Q CB 2.877 31.588 28.738 -0.045 0.000 1.419 70 Q HN 0.555 nan 8.270 nan 0.000 0.427 71 L N 1.297 122.499 121.223 -0.035 0.000 2.329 71 L HA 0.540 4.880 4.340 -0.001 0.000 0.279 71 L C -0.557 176.310 176.870 -0.005 0.000 1.014 71 L CA -0.696 54.132 54.840 -0.020 0.000 0.814 71 L CB 1.905 43.944 42.059 -0.035 0.000 1.257 71 L HN 0.659 nan 8.230 nan 0.000 0.424 72 Q N 1.663 121.478 119.800 0.025 0.000 2.359 72 Q HA 0.801 5.141 4.340 -0.001 0.000 0.274 72 Q C -0.521 175.495 176.000 0.026 0.000 1.074 72 Q CA -0.793 55.033 55.803 0.037 0.000 0.810 72 Q CB 3.215 32.000 28.738 0.078 0.000 1.342 72 Q HN 0.834 nan 8.270 nan 0.000 0.427 73 G N 0.674 109.477 108.800 0.005 0.000 2.554 73 G HA2 0.299 4.259 3.960 -0.001 0.000 0.306 73 G HA3 0.299 4.259 3.960 -0.001 0.000 0.306 73 G C -1.032 173.859 174.900 -0.015 0.000 1.320 73 G CA -0.546 44.539 45.100 -0.025 0.000 0.800 73 G HN 0.664 nan 8.290 nan 0.000 0.481 74 D N -0.868 119.516 120.400 -0.027 0.000 2.360 74 D HA 0.266 4.906 4.640 -0.001 0.000 0.210 74 D C 1.412 177.702 176.300 -0.016 0.000 1.047 74 D CA 0.653 54.644 54.000 -0.016 0.000 0.854 74 D CB -0.001 40.788 40.800 -0.019 0.000 0.936 74 D HN 0.673 nan 8.370 nan 0.000 0.514 75 G N 1.362 110.148 108.800 -0.023 0.000 2.647 75 G HA2 0.308 4.267 3.960 -0.001 0.000 0.271 75 G HA3 0.308 4.267 3.960 -0.001 0.000 0.271 75 G C -1.917 172.977 174.900 -0.010 0.000 1.300 75 G CA -0.845 44.244 45.100 -0.018 0.000 0.997 75 G HN 0.071 nan 8.290 nan 0.000 0.533 79 L N 1.583 122.803 121.223 -0.005 0.000 2.482 79 L HA 0.864 5.203 4.340 -0.001 0.000 0.263 79 L C -1.928 174.922 176.870 -0.033 0.000 0.957 79 L CA -0.372 54.462 54.840 -0.012 0.000 0.836 79 L CB 2.056 44.115 42.059 0.001 0.000 1.324 79 L HN 0.321 nan 8.230 nan 0.000 0.406 80 A N 4.180 126.972 122.820 -0.047 0.000 2.442 80 A HA 0.775 5.094 4.320 -0.001 0.000 0.284 80 A C -1.897 175.648 177.584 -0.065 0.000 1.058 80 A CA -0.299 51.691 52.037 -0.079 0.000 0.738 80 A CB 1.615 20.557 19.000 -0.096 0.000 1.242 80 A HN 1.141 nan 8.150 nan 0.000 0.421 81 V N 3.983 123.858 119.914 -0.066 0.000 3.007 81 V HA 0.815 4.935 4.120 -0.001 0.000 0.311 81 V C -1.771 174.293 176.094 -0.051 0.000 1.120 81 V CA -0.827 61.442 62.300 -0.051 0.000 0.980 81 V CB 1.949 33.752 31.823 -0.034 0.000 1.033 81 V HN 0.771 nan 8.190 nan 0.000 0.429 82 I N 5.143 125.689 120.570 -0.041 0.000 2.607 82 I HA 0.493 4.663 4.170 -0.001 0.000 0.290 82 I C -0.785 175.320 176.117 -0.020 0.000 1.129 82 I CA -0.411 60.870 61.300 -0.031 0.000 1.042 82 I CB 2.012 39.992 38.000 -0.032 0.000 1.242 82 I HN 0.817 nan 8.210 nan 0.000 0.421 83 N N 3.562 122.256 118.700 -0.010 0.000 2.258 83 N HA 0.749 5.489 4.740 -0.001 0.000 0.299 83 N C -0.980 174.533 175.510 0.005 0.000 1.047 83 N CA -0.154 52.895 53.050 -0.001 0.000 0.814 83 N CB 3.183 41.672 38.487 0.003 0.000 1.413 83 N HN 0.825 nan 8.380 nan 0.000 0.478 84 G N 1.101 109.906 108.800 0.009 0.000 2.672 84 G HA2 0.432 4.392 3.960 -0.001 0.000 0.292 84 G HA3 0.432 4.392 3.960 -0.001 0.000 0.292 84 G C -1.403 173.506 174.900 0.014 0.000 1.375 84 G CA -0.674 44.432 45.100 0.010 0.000 0.890 84 G HN 0.775 nan 8.290 nan 0.000 0.476 85 N N -1.519 117.188 118.700 0.012 0.000 2.577 85 N HA 0.251 4.991 4.740 -0.001 0.000 0.285 85 N C 1.044 176.554 175.510 0.000 0.000 1.309 85 N CA -0.740 52.319 53.050 0.015 0.000 0.798 85 N CB 0.799 39.299 38.487 0.022 0.000 1.463 85 N HN 0.380 nan 8.380 nan 0.000 0.518 86 N N 0.069 118.768 118.700 -0.003 0.000 2.258 86 N HA -0.218 4.521 4.740 -0.001 0.000 0.187 86 N C -0.157 175.342 175.510 -0.018 0.000 1.012 86 N CA 1.122 54.158 53.050 -0.023 0.000 0.870 86 N CB -0.682 37.793 38.487 -0.020 0.000 0.977 86 N HN 0.539 nan 8.380 nan 0.000 0.434 87 N N 0.598 119.295 118.700 -0.006 0.000 2.370 87 N HA -0.028 4.711 4.740 -0.001 0.000 0.198 87 N C -0.195 175.310 175.510 -0.009 0.000 1.156 87 N CA 0.104 53.150 53.050 -0.007 0.000 0.839 87 N CB 0.071 38.558 38.487 0.000 0.000 0.989 87 N HN 0.141 nan 8.380 nan 0.000 0.468 88 Q N -0.046 119.748 119.800 -0.010 0.000 2.475 88 Q HA -0.201 4.139 4.340 -0.001 0.000 0.280 88 Q C -0.558 175.441 176.000 -0.001 0.000 1.234 88 Q CA 0.868 56.665 55.803 -0.009 0.000 0.873 88 Q CB -1.585 27.143 28.738 -0.017 0.000 1.256 88 Q HN 0.521 nan 8.270 nan 0.000 0.475 92 G N 0.208 109.004 108.800 -0.008 0.000 2.349 92 G HA2 0.570 4.529 3.960 -0.001 0.000 0.294 92 G HA3 0.570 4.529 3.960 -0.001 0.000 0.294 92 G C -1.300 173.576 174.900 -0.041 0.000 1.380 92 G CA -0.186 44.899 45.100 -0.025 0.000 0.811 92 G HN 1.393 nan 8.290 nan 0.000 0.519 93 V N -3.801 116.085 119.914 -0.047 0.000 3.258 93 V HA 1.024 5.143 4.120 -0.001 0.000 0.299 93 V C -0.327 175.728 176.094 -0.066 0.000 1.376 93 V CA -0.392 61.892 62.300 -0.026 0.000 1.063 93 V CB 1.174 33.027 31.823 0.051 0.000 1.103 93 V HN 2.632 nan 8.190 nan 0.000 0.451 94 A N 1.408 124.208 122.820 -0.033 0.000 2.515 94 A HA 1.008 5.327 4.320 -0.001 0.000 0.296 94 A C -0.857 176.778 177.584 0.086 0.000 1.094 94 A CA -0.997 50.984 52.037 -0.093 0.000 0.718 94 A CB 2.084 20.854 19.000 -0.384 0.000 1.307 94 A HN 0.844 nan 8.150 nan 0.000 0.408 95 R N 1.201 121.730 120.500 0.048 0.000 2.388 95 R HA 0.477 4.817 4.340 -0.001 0.000 0.314 95 R C -1.503 174.835 176.300 0.062 0.000 0.959 95 R CA -0.468 55.679 56.100 0.078 0.000 0.851 95 R CB 1.492 31.821 30.300 0.049 0.000 1.168 95 R HN 0.425 nan 8.270 nan 0.000 0.472 96 V N 4.227 124.196 119.914 0.093 0.000 2.407 96 V HA 0.157 4.276 4.120 -0.001 0.000 0.278 96 V C 1.087 177.212 176.094 0.051 0.000 1.037 96 V CA -0.292 62.049 62.300 0.069 0.000 0.900 96 V CB 1.501 33.381 31.823 0.096 0.000 0.983 96 V HN 0.726 nan 8.190 nan 0.000 0.459 97 Q N 3.575 123.395 119.800 0.033 0.000 2.159 97 Q HA 0.584 4.924 4.340 -0.001 0.000 0.217 97 Q C 0.363 176.375 176.000 0.020 0.000 0.818 97 Q CA 0.192 56.010 55.803 0.026 0.000 1.008 97 Q CB 1.288 30.038 28.738 0.020 0.000 1.148 97 Q HN 0.785 nan 8.270 nan 0.000 0.491 98 G N 0.434 109.247 108.800 0.021 0.000 2.494 98 G HA2 0.211 4.170 3.960 -0.001 0.000 0.308 98 G HA3 0.211 4.170 3.960 -0.001 0.000 0.308 98 G C -1.794 173.116 174.900 0.017 0.000 1.263 98 G CA -0.903 44.206 45.100 0.016 0.000 0.840 98 G HN 0.056 nan 8.290 nan 0.000 0.479 99 E N 0.144 120.351 120.200 0.012 0.000 2.265 99 E HA 0.399 4.749 4.350 -0.001 0.000 0.272 99 E C -0.189 176.417 176.600 0.011 0.000 1.067 99 E CA 0.066 56.473 56.400 0.012 0.000 0.900 99 E CB 0.268 29.973 29.700 0.008 0.000 1.017 99 E HN 0.292 nan 8.360 nan 0.000 0.431 100 I N 8.101 128.680 120.570 0.015 0.000 2.371 100 I HA 0.244 4.414 4.170 -0.001 0.000 0.282 100 I C -1.779 174.345 176.117 0.012 0.000 1.031 100 I CA -2.096 59.212 61.300 0.014 0.000 1.180 100 I CB 1.021 39.034 38.000 0.021 0.000 1.336 100 I HN 0.468 nan 8.210 nan 0.000 0.467 101 P HA 0.050 nan 4.420 nan 0.000 0.268 101 P C -0.406 176.898 177.300 0.007 0.000 1.205 101 P CA -0.240 62.864 63.100 0.006 0.000 0.771 101 P CB 0.572 32.274 31.700 0.003 0.000 0.858 102 E N 1.799 122.003 120.200 0.008 0.000 2.418 102 E HA -0.027 4.323 4.350 -0.001 0.000 0.261 102 E C -0.004 176.599 176.600 0.006 0.000 1.070 102 E CA -0.609 55.796 56.400 0.009 0.000 0.931 102 E CB -0.225 29.480 29.700 0.009 0.000 0.954 102 E HN 0.305 nan 8.360 nan 0.000 0.439 103 N N -0.309 118.395 118.700 0.006 0.000 2.740 103 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 103 N C -1.089 174.421 175.510 0.001 0.000 1.062 103 N CA 1.129 54.181 53.050 0.003 0.000 0.704 103 N CB -1.383 37.106 38.487 0.004 0.000 0.968 103 N HN 0.694 nan 8.380 nan 0.000 0.547 104 A N 0.935 123.755 122.820 -0.001 0.000 2.362 104 A HA 0.340 4.660 4.320 -0.001 0.000 0.276 104 A C 0.654 178.233 177.584 -0.008 0.000 1.153 104 A CA -0.541 51.494 52.037 -0.004 0.000 0.813 104 A CB 0.589 19.586 19.000 -0.004 0.000 1.081 104 A HN 0.317 nan 8.150 nan 0.000 0.507 105 D N 2.409 122.803 120.400 -0.009 0.000 2.329 105 D HA 0.080 4.720 4.640 -0.001 0.000 0.246 105 D C 1.143 177.433 176.300 -0.017 0.000 1.111 105 D CA -0.701 53.292 54.000 -0.012 0.000 0.941 105 D CB 0.909 41.703 40.800 -0.010 0.000 1.169 105 D HN 0.286 nan 8.370 nan 0.000 0.441 106 L N 1.245 122.457 121.223 -0.020 0.000 2.064 106 L HA -0.263 4.076 4.340 -0.001 0.000 0.216 106 L C 2.253 179.105 176.870 -0.030 0.000 1.077 106 L CA 2.062 56.886 54.840 -0.026 0.000 0.766 106 L CB -0.699 41.345 42.059 -0.025 0.000 0.890 106 L HN 0.604 nan 8.230 nan 0.000 0.435 107 K N -1.535 118.848 120.400 -0.028 0.000 2.280 107 K HA -0.150 4.169 4.320 -0.001 0.000 0.202 107 K C 1.742 178.322 176.600 -0.032 0.000 1.047 107 K CA 1.622 57.889 56.287 -0.033 0.000 0.942 107 K CB -0.068 32.414 32.500 -0.030 0.000 0.739 107 K HN 0.719 nan 8.250 nan 0.000 0.457 108 T N -2.039 112.499 114.554 -0.026 0.000 3.033 108 T HA 0.070 4.420 4.350 -0.001 0.000 0.248 108 T C 2.031 176.717 174.700 -0.022 0.000 1.040 108 T CA -0.002 62.085 62.100 -0.022 0.000 1.133 108 T CB -0.200 68.659 68.868 -0.016 0.000 0.895 108 T HN 0.079 nan 8.240 nan 0.000 0.465 109 L N 1.310 122.519 121.223 -0.023 0.000 1.994 109 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 109 L C 0.875 177.728 176.870 -0.027 0.000 1.071 109 L CA 0.689 55.515 54.840 -0.023 0.000 0.745 109 L CB -0.582 41.460 42.059 -0.029 0.000 0.892 109 L HN 0.165 nan 8.230 nan 0.000 0.431 110 V N 0.240 120.133 119.914 -0.035 0.000 2.407 110 V HA 0.334 4.454 4.120 -0.001 0.000 0.278 110 V C 1.012 177.078 176.094 -0.046 0.000 1.037 110 V CA -0.092 62.184 62.300 -0.040 0.000 0.900 110 V CB 0.960 32.755 31.823 -0.047 0.000 0.983 110 V HN 0.282 nan 8.190 nan 0.000 0.459 111 G N 3.952 112.724 108.800 -0.047 0.000 2.751 111 G HA2 0.007 3.967 3.960 -0.001 0.000 0.187 111 G HA3 0.007 3.967 3.960 -0.001 0.000 0.187 111 G C 0.289 175.141 174.900 -0.080 0.000 1.733 111 G CA -0.173 44.896 45.100 -0.052 0.000 0.898 111 G HN 0.617 nan 8.290 nan 0.000 0.408 112 N N 1.269 119.911 118.700 -0.097 0.000 2.501 112 N HA 0.525 5.265 4.740 -0.001 0.000 0.245 112 N C -0.009 175.362 175.510 -0.231 0.000 0.974 112 N CA 0.121 53.078 53.050 -0.155 0.000 0.941 112 N CB 1.547 39.959 38.487 -0.125 0.000 1.122 112 N HN 0.567 nan 8.380 nan 0.000 0.507 113 G N 0.878 109.477 108.800 -0.335 0.000 2.846 113 G HA2 0.609 4.569 3.960 -0.001 0.000 0.299 113 G HA3 0.609 4.569 3.960 -0.001 0.000 0.299 113 G C -1.805 172.701 174.900 -0.655 0.000 1.242 113 G CA -0.283 44.556 45.100 -0.434 0.000 0.800 113 G HN 0.332 nan 8.290 nan 0.000 0.538 114 Y N -1.938 118.344 120.300 -0.030 0.000 2.669 114 Y HA 0.643 5.192 4.550 -0.001 0.000 0.335 114 Y C -0.103 175.767 175.900 -0.051 0.000 1.116 114 Y CA -1.119 56.961 58.100 -0.034 0.000 1.081 114 Y CB 1.765 40.206 38.460 -0.033 0.000 1.297 114 Y HN 0.343 nan 8.280 nan 0.000 0.484 115 V N 1.778 121.768 119.914 0.126 0.000 2.472 115 V HA 0.605 4.725 4.120 -0.001 0.000 0.290 115 V C -0.757 175.314 176.094 -0.038 0.000 1.037 115 V CA -0.863 61.436 62.300 -0.001 0.000 0.908 115 V CB 1.339 33.128 31.823 -0.058 0.000 0.985 115 V HN 0.505 nan 8.190 nan 0.000 0.454 116 V N 5.842 125.700 119.914 -0.093 0.000 2.419 116 V HA 0.437 4.557 4.120 -0.001 0.000 0.287 116 V C -0.581 175.400 176.094 -0.189 0.000 1.017 116 V CA -0.326 61.895 62.300 -0.132 0.000 0.844 116 V CB 1.331 33.098 31.823 -0.093 0.000 1.011 116 V HN 0.683 nan 8.190 nan 0.000 0.429 117 I N 3.973 124.374 120.570 -0.283 0.000 2.325 117 I HA 0.486 4.656 4.170 -0.001 0.000 0.291 117 I C 0.561 176.553 176.117 -0.207 0.000 1.019 117 I CA 0.403 61.539 61.300 -0.273 0.000 1.302 117 I CB 1.749 39.477 38.000 -0.453 0.000 1.401 117 I HN 0.635 nan 8.210 nan 0.000 0.485 118 T N 7.411 121.890 114.554 -0.125 0.000 2.840 118 T HA 0.664 5.014 4.350 -0.001 0.000 0.287 118 T C -0.630 174.083 174.700 0.021 0.000 0.991 118 T CA -0.452 61.585 62.100 -0.105 0.000 0.964 118 T CB 0.243 69.051 68.868 -0.101 0.000 0.954 118 T HN 0.334 nan 8.240 nan 0.000 0.438 119 I N 5.124 125.772 120.570 0.129 0.000 2.371 119 I HA 0.286 4.456 4.170 -0.001 0.000 0.282 119 I C 0.512 176.758 176.117 0.215 0.000 1.031 119 I CA -0.658 60.784 61.300 0.238 0.000 1.180 119 I CB 1.602 39.853 38.000 0.418 0.000 1.336 119 I HN 0.624 nan 8.210 nan 0.000 0.467 120 T N 7.243 121.888 114.554 0.151 0.000 2.801 120 T HA 0.469 4.819 4.350 -0.001 0.000 0.306 120 T C -2.334 172.443 174.700 0.128 0.000 1.020 120 T CA -2.049 60.116 62.100 0.110 0.000 0.948 120 T CB 0.917 69.823 68.868 0.062 0.000 0.962 120 T HN 0.218 nan 8.240 nan 0.000 0.465 121 P HA 0.257 nan 4.420 nan 0.000 0.274 121 P C 0.726 178.068 177.300 0.071 0.000 1.256 121 P CA -0.351 62.816 63.100 0.111 0.000 0.795 121 P CB 0.870 32.523 31.700 -0.078 0.000 1.038 122 S N -0.775 114.981 115.700 0.093 0.000 2.357 122 S HA -0.072 4.398 4.470 -0.001 0.000 0.221 122 S C 0.427 175.042 174.600 0.025 0.000 1.031 122 S CA 1.206 59.441 58.200 0.058 0.000 0.982 122 S CB -0.279 62.959 63.200 0.064 0.000 0.853 122 S HN 0.523 nan 8.310 nan 0.000 0.458 123 E N -0.412 119.791 120.200 0.005 0.000 2.145 123 E HA 0.601 4.950 4.350 -0.001 0.000 0.262 123 E C -0.088 176.482 176.600 -0.050 0.000 0.883 123 E CA -0.271 56.120 56.400 -0.015 0.000 0.748 123 E CB 1.636 31.329 29.700 -0.011 0.000 1.140 123 E HN 0.385 nan 8.360 nan 0.000 0.417 124 G N 2.239 111.012 108.800 -0.045 0.000 2.324 124 G HA2 0.053 4.013 3.960 -0.001 0.000 0.293 124 G HA3 0.053 4.013 3.960 -0.001 0.000 0.293 124 G C -1.341 173.534 174.900 -0.041 0.000 1.297 124 G CA -0.906 44.154 45.100 -0.066 0.000 0.853 124 G HN 0.316 nan 8.290 nan 0.000 0.535 125 E N 0.223 120.399 120.200 -0.040 0.000 2.231 125 E HA 0.325 4.675 4.350 -0.001 0.000 0.277 125 E C 0.374 176.981 176.600 0.012 0.000 0.999 125 E CA -0.719 55.674 56.400 -0.011 0.000 0.827 125 E CB 2.083 31.780 29.700 -0.005 0.000 1.101 125 E HN 0.558 nan 8.360 nan 0.000 0.393 126 R N 2.595 123.112 120.500 0.028 0.000 2.623 126 R HA -0.013 4.327 4.340 -0.001 0.000 0.271 126 R C -1.081 175.278 176.300 0.100 0.000 1.043 126 R CA 0.122 56.255 56.100 0.055 0.000 1.083 126 R CB 0.341 30.655 30.300 0.023 0.000 0.974 126 R HN 0.501 nan 8.270 nan 0.000 0.436 127 Y N 2.359 122.668 120.300 0.014 0.000 2.468 127 Y HA 0.321 4.871 4.550 -0.001 0.000 0.342 127 Y C -1.297 174.618 175.900 0.025 0.000 1.021 127 Y CA -0.850 57.263 58.100 0.021 0.000 1.079 127 Y CB 1.753 40.238 38.460 0.043 0.000 1.226 127 Y HN 0.708 nan 8.280 nan 0.000 0.460 128 Q N 3.661 122.840 119.800 -1.035 0.000 2.271 128 Q HA 0.625 4.965 4.340 -0.001 0.000 0.268 128 Q C -1.616 173.859 176.000 -0.875 0.000 1.021 128 Q CA -0.793 54.496 55.803 -0.856 0.000 0.802 128 Q CB 1.886 30.403 28.738 -0.368 0.000 1.282 128 Q HN 1.095 nan 8.270 nan 0.000 0.431 129 G N 1.623 110.063 108.800 -0.599 0.000 2.452 129 G HA2 0.675 4.634 3.960 -0.001 0.000 0.324 129 G HA3 0.675 4.634 3.960 -0.001 0.000 0.324 129 G C -1.265 173.623 174.900 -0.020 0.000 1.214 129 G CA -0.373 44.673 45.100 -0.090 0.000 0.947 129 G HN 0.448 nan 8.290 nan 0.000 0.478 130 V N 0.794 120.726 119.914 0.030 0.000 2.876 130 V HA 0.801 4.921 4.120 -0.001 0.000 0.312 130 V C -0.735 175.408 176.094 0.083 0.000 1.085 130 V CA -0.817 61.474 62.300 -0.016 0.000 0.945 130 V CB 1.916 33.628 31.823 -0.184 0.000 1.017 130 V HN 0.753 nan 8.190 nan 0.000 0.428 131 V N 1.780 121.777 119.914 0.139 0.000 3.000 131 V HA 0.818 4.938 4.120 -0.001 0.000 0.300 131 V C 0.292 176.551 176.094 0.276 0.000 1.251 131 V CA 0.257 62.670 62.300 0.189 0.000 0.972 131 V CB 2.228 34.163 31.823 0.186 0.000 1.065 131 V HN 1.110 nan 8.190 nan 0.000 0.431 132 G N 3.853 112.817 108.800 0.273 0.000 2.634 132 G HA2 0.438 4.397 3.960 -0.001 0.000 0.255 132 G HA3 0.438 4.397 3.960 -0.001 0.000 0.255 132 G C -0.154 174.752 174.900 0.009 0.000 1.205 132 G CA -0.633 44.535 45.100 0.113 0.000 0.884 132 G HN 0.833 nan 8.290 nan 0.000 0.549 133 L N 1.093 122.263 121.223 -0.089 0.000 2.536 133 L HA 0.160 4.500 4.340 -0.001 0.000 0.242 133 L C 1.470 178.310 176.870 -0.051 0.000 1.280 133 L CA -0.032 54.772 54.840 -0.059 0.000 1.221 133 L CB 0.024 42.034 42.059 -0.082 0.000 1.449 133 L HN 0.860 nan 8.230 nan 0.000 0.405 134 E N -0.164 120.021 120.200 -0.026 0.000 2.321 134 E HA 0.132 4.482 4.350 -0.001 0.000 0.189 134 E C 0.521 177.112 176.600 -0.014 0.000 1.125 134 E CA -0.256 56.131 56.400 -0.022 0.000 1.005 134 E CB 0.361 30.056 29.700 -0.008 0.000 1.140 134 E HN 0.441 nan 8.360 nan 0.000 0.457 135 G N 0.363 109.153 108.800 -0.016 0.000 2.498 135 G HA2 0.238 4.197 3.960 -0.001 0.000 0.312 135 G HA3 0.238 4.197 3.960 -0.001 0.000 0.312 135 G C -0.442 174.449 174.900 -0.015 0.000 1.230 135 G CA -0.628 44.466 45.100 -0.011 0.000 0.968 135 G HN -0.013 nan 8.290 nan 0.000 0.481 136 D N -0.459 119.935 120.400 -0.011 0.000 2.350 136 D HA 0.162 4.801 4.640 -0.001 0.000 0.213 136 D C 0.604 176.899 176.300 -0.008 0.000 1.031 136 D CA 0.822 54.816 54.000 -0.010 0.000 0.861 136 D CB 0.843 41.639 40.800 -0.006 0.000 0.926 136 D HN 0.233 nan 8.370 nan 0.000 0.520 137 T N 0.274 114.824 114.554 -0.008 0.000 2.952 137 T HA 0.170 4.520 4.350 -0.001 0.000 0.305 137 T C 0.645 175.340 174.700 -0.008 0.000 1.064 137 T CA -0.613 61.483 62.100 -0.007 0.000 1.008 137 T CB 2.181 71.046 68.868 -0.006 0.000 1.078 137 T HN -0.224 nan 8.240 nan 0.000 0.459 138 L N 4.178 125.396 121.223 -0.009 0.000 2.046 138 L HA 0.097 4.437 4.340 -0.001 0.000 0.208 138 L C 2.461 179.331 176.870 0.001 0.000 1.077 138 L CA 2.568 57.404 54.840 -0.008 0.000 0.747 138 L CB -0.866 41.186 42.059 -0.011 0.000 0.896 138 L HN 0.810 nan 8.230 nan 0.000 0.432 139 A N -0.650 122.166 122.820 -0.007 0.000 1.972 139 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 139 A C 2.431 180.005 177.584 -0.018 0.000 1.169 139 A CA 1.719 53.743 52.037 -0.021 0.000 0.635 139 A CB -1.053 17.909 19.000 -0.064 0.000 0.810 139 A HN 0.587 nan 8.150 nan 0.000 0.446 140 A N -0.156 122.655 122.820 -0.015 0.000 1.898 140 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 140 A C 1.819 179.417 177.584 0.024 0.000 1.181 140 A CA 1.646 53.680 52.037 -0.005 0.000 0.620 140 A CB -0.459 18.537 19.000 -0.007 0.000 0.819 140 A HN 0.478 nan 8.150 nan 0.000 0.442 141 D N 0.033 120.448 120.400 0.025 0.000 2.117 141 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 141 D C 1.960 178.305 176.300 0.076 0.000 0.982 141 D CA 1.037 55.060 54.000 0.039 0.000 0.828 141 D CB -0.203 40.607 40.800 0.016 0.000 0.967 141 D HN 0.428 nan 8.370 nan 0.000 0.464 142 L N 0.752 122.025 121.223 0.084 0.000 2.093 142 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 142 L C 2.371 179.449 176.870 0.346 0.000 1.085 142 L CA 0.982 55.917 54.840 0.159 0.000 0.755 142 L CB -0.204 41.962 42.059 0.178 0.000 0.904 142 L HN -0.044 nan 8.230 nan 0.000 0.435 143 E N -0.205 120.140 120.200 0.241 0.000 2.150 143 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 143 E C 1.626 178.347 176.600 0.201 0.000 0.985 143 E CA 1.138 57.681 56.400 0.239 0.000 0.814 143 E CB 0.122 29.858 29.700 0.061 0.000 0.752 143 E HN 0.375 nan 8.360 nan 0.000 0.466 144 D N -0.704 119.777 120.400 0.135 0.000 2.117 144 D HA -0.200 4.439 4.640 -0.001 0.000 0.198 144 D C 1.676 178.027 176.300 0.086 0.000 0.982 144 D CA 0.875 54.928 54.000 0.089 0.000 0.828 144 D CB -0.073 40.767 40.800 0.068 0.000 0.967 144 D HN 0.188 nan 8.370 nan 0.000 0.464 145 Y N -0.083 120.193 120.300 -0.039 0.000 2.128 145 Y HA -0.086 4.464 4.550 -0.001 0.000 0.284 145 Y C 0.443 176.228 175.900 -0.192 0.000 1.154 145 Y CA 1.108 59.114 58.100 -0.156 0.000 1.149 145 Y CB -0.428 37.855 38.460 -0.295 0.000 0.976 145 Y HN -0.139 nan 8.280 nan 0.000 0.505 149 S N -0.413 115.113 115.700 -0.290 0.000 2.559 149 S HA 0.307 4.777 4.470 -0.001 0.000 0.226 149 S C 0.385 174.901 174.600 -0.139 0.000 1.000 149 S CA -0.160 57.868 58.200 -0.288 0.000 0.948 149 S CB 1.088 63.938 63.200 -0.583 0.000 0.870 149 S HN 0.005 nan 8.310 nan 0.000 0.497 150 E N 0.925 121.097 120.200 -0.046 0.000 2.272 150 E HA 0.363 4.712 4.350 -0.001 0.000 0.269 150 E C -0.105 176.507 176.600 0.019 0.000 0.877 150 E CA -0.399 56.024 56.400 0.038 0.000 0.755 150 E CB 1.937 31.748 29.700 0.186 0.000 1.192 150 E HN 0.058 nan 8.360 nan 0.000 0.422 151 Q N 1.521 121.323 119.800 0.004 0.000 2.096 151 Q HA 0.119 4.458 4.340 -0.001 0.000 0.197 151 Q C 0.575 176.573 176.000 -0.004 0.000 0.964 151 Q CA 0.617 56.417 55.803 -0.006 0.000 0.838 151 Q CB 0.142 28.872 28.738 -0.013 0.000 0.906 151 Q HN 0.501 nan 8.270 nan 0.000 0.444 152 L N 3.722 124.944 121.223 -0.002 0.000 2.562 152 L HA 0.066 4.406 4.340 -0.001 0.000 0.271 152 L C -2.056 174.804 176.870 -0.017 0.000 1.167 152 L CA -1.436 53.396 54.840 -0.014 0.000 0.917 152 L CB -0.186 41.860 42.059 -0.021 0.000 1.187 152 L HN -0.099 nan 8.230 nan 0.000 0.482 153 P HA 0.054 nan 4.420 nan 0.000 0.266 153 P C -0.731 176.535 177.300 -0.057 0.000 1.195 153 P CA 0.248 63.331 63.100 -0.028 0.000 0.768 153 P CB 0.677 32.358 31.700 -0.032 0.000 0.838 154 T N 3.758 118.267 114.554 -0.075 0.000 2.952 154 T HA 0.513 4.863 4.350 -0.001 0.000 0.305 154 T C -0.617 173.995 174.700 -0.145 0.000 1.064 154 T CA -0.807 61.198 62.100 -0.158 0.000 1.008 154 T CB 1.391 70.046 68.868 -0.355 0.000 1.078 154 T HN 0.170 nan 8.240 nan 0.000 0.459 155 R N 1.871 122.283 120.500 -0.146 0.000 2.750 155 R HA 0.717 5.057 4.340 -0.001 0.000 0.281 155 R C -1.386 174.717 176.300 -0.327 0.000 0.972 155 R CA -0.815 55.153 56.100 -0.221 0.000 0.912 155 R CB 2.240 32.478 30.300 -0.104 0.000 1.187 155 R HN 0.508 nan 8.270 nan 0.000 0.464 156 L N 2.347 123.218 121.223 -0.586 0.000 2.381 156 L HA 0.593 4.932 4.340 -0.001 0.000 0.268 156 L C -1.206 175.172 176.870 -0.820 0.000 0.997 156 L CA -0.577 53.984 54.840 -0.465 0.000 0.818 156 L CB 1.646 43.586 42.059 -0.197 0.000 1.310 156 L HN 0.425 nan 8.230 nan 0.000 0.416 157 F N 3.673 123.640 119.950 0.029 0.000 2.536 157 F HA 0.608 5.134 4.527 -0.000 0.000 0.322 157 F C -0.321 175.500 175.800 0.036 0.000 1.144 157 F CA -0.486 57.535 58.000 0.034 0.000 0.924 157 F CB 1.479 40.504 39.000 0.042 0.000 1.181 157 F HN 0.091 nan 8.300 nan 0.000 0.438 158 I N 4.307 124.968 120.570 0.152 0.000 2.498 158 I HA 0.535 4.704 4.170 -0.001 0.000 0.290 158 I C -0.693 175.480 176.117 0.093 0.000 1.032 158 I CA -0.845 60.516 61.300 0.102 0.000 1.073 158 I CB 1.744 39.775 38.000 0.052 0.000 1.251 158 I HN 0.461 nan 8.210 nan 0.000 0.426 159 R N 3.266 123.815 120.500 0.082 0.000 2.621 159 R HA 0.619 4.959 4.340 -0.001 0.000 0.292 159 R C -0.912 175.415 176.300 0.046 0.000 0.969 159 R CA -0.714 55.424 56.100 0.064 0.000 0.887 159 R CB 2.318 32.657 30.300 0.065 0.000 1.180 159 R HN 0.505 nan 8.270 nan 0.000 0.450 160 T N 0.368 114.943 114.554 0.035 0.000 2.886 160 T HA 0.802 5.152 4.350 -0.001 0.000 0.292 160 T C -0.501 174.212 174.700 0.022 0.000 1.012 160 T CA -0.243 61.872 62.100 0.026 0.000 0.982 160 T CB 1.611 70.490 68.868 0.018 0.000 1.018 160 T HN 0.791 nan 8.240 nan 0.000 0.451 161 G N 2.745 111.557 108.800 0.020 0.000 2.494 161 G HA2 0.528 4.487 3.960 -0.001 0.000 0.308 161 G HA3 0.528 4.487 3.960 -0.001 0.000 0.308 161 G C -2.118 172.792 174.900 0.016 0.000 1.263 161 G CA -0.627 44.483 45.100 0.017 0.000 0.840 161 G HN 0.608 nan 8.290 nan 0.000 0.479 162 D N -1.122 119.287 120.400 0.014 0.000 2.481 162 D HA 0.631 5.271 4.640 -0.001 0.000 0.244 162 D C -0.773 175.533 176.300 0.009 0.000 1.057 162 D CA -0.096 53.911 54.000 0.013 0.000 0.848 162 D CB 2.592 43.399 40.800 0.013 0.000 1.388 162 D HN 0.260 nan 8.370 nan 0.000 0.475 163 V N 2.865 122.783 119.914 0.007 0.000 2.462 163 V HA 0.255 4.375 4.120 -0.001 0.000 0.288 163 V C -1.026 175.068 176.094 0.000 0.000 1.020 163 V CA -0.793 61.508 62.300 0.003 0.000 0.857 163 V CB 1.542 33.365 31.823 0.000 0.000 1.013 163 V HN 0.705 nan 8.190 nan 0.000 0.431 164 D N 3.848 124.248 120.400 -0.000 0.000 2.809 164 D HA -0.143 4.497 4.640 -0.001 0.000 0.234 164 D C 1.358 177.660 176.300 0.003 0.000 1.111 164 D CA 1.775 55.774 54.000 -0.001 0.000 0.726 164 D CB -1.347 39.449 40.800 -0.005 0.000 1.089 164 D HN 1.348 nan 8.370 nan 0.000 0.436 165 G N -0.776 108.027 108.800 0.005 0.000 2.322 165 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.264 165 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.264 165 G C 0.456 175.363 174.900 0.011 0.000 0.992 165 G CA 1.151 46.256 45.100 0.008 0.000 0.624 165 G HN 0.538 nan 8.290 nan 0.000 0.543 166 K N 2.163 122.569 120.400 0.010 0.000 2.174 166 K HA 0.451 4.771 4.320 -0.001 0.000 0.275 166 K C -2.205 174.404 176.600 0.015 0.000 1.015 166 K CA -1.601 54.694 56.287 0.014 0.000 0.933 166 K CB 1.430 33.936 32.500 0.010 0.000 1.025 166 K HN 0.137 nan 8.250 nan 0.000 0.463 167 P HA 0.121 nan 4.420 nan 0.000 0.275 167 P C -1.359 175.953 177.300 0.020 0.000 1.227 167 P CA -0.247 62.866 63.100 0.022 0.000 0.781 167 P CB 1.394 33.110 31.700 0.028 0.000 0.906 168 A N 2.013 124.845 122.820 0.019 0.000 2.556 168 A HA 0.858 5.178 4.320 -0.001 0.000 0.294 168 A C -1.411 176.188 177.584 0.024 0.000 1.091 168 A CA -0.535 51.515 52.037 0.021 0.000 0.704 168 A CB 1.792 20.802 19.000 0.018 0.000 1.300 168 A HN 0.641 nan 8.150 nan 0.000 0.406 169 A N -0.400 122.437 122.820 0.029 0.000 2.594 169 A HA 0.959 5.279 4.320 -0.001 0.000 0.295 169 A C -0.255 177.357 177.584 0.046 0.000 1.071 169 A CA -0.015 52.042 52.037 0.034 0.000 0.685 169 A CB 1.443 20.459 19.000 0.027 0.000 1.285 169 A HN 2.476 nan 8.150 nan 0.000 0.405 170 G N -1.225 107.608 108.800 0.055 0.000 2.660 170 G HA2 0.906 4.865 3.960 -0.001 0.000 0.290 170 G HA3 0.906 4.865 3.960 -0.001 0.000 0.290 170 G C -0.414 174.538 174.900 0.087 0.000 1.432 170 G CA 0.119 45.262 45.100 0.072 0.000 0.807 170 G HN 2.009 nan 8.290 nan 0.000 0.485 174 L N 4.174 125.462 121.223 0.109 0.000 2.365 174 L HA 0.716 5.055 4.340 -0.001 0.000 0.273 174 L C -0.905 175.951 176.870 -0.024 0.000 1.000 174 L CA -0.309 54.579 54.840 0.080 0.000 0.819 174 L CB 1.935 44.098 42.059 0.174 0.000 1.284 174 L HN 0.721 nan 8.230 nan 0.000 0.418 175 Q N 2.240 122.019 119.800 -0.035 0.000 2.295 175 Q HA 0.417 4.757 4.340 -0.001 0.000 0.268 175 Q C -1.407 174.575 176.000 -0.030 0.000 1.010 175 Q CA -0.604 55.161 55.803 -0.065 0.000 0.856 175 Q CB 2.561 31.229 28.738 -0.115 0.000 1.349 175 Q HN 0.379 nan 8.270 nan 0.000 0.412 179 A N 1.469 124.288 122.820 -0.002 0.000 2.598 179 A HA -0.010 4.310 4.320 -0.001 0.000 0.239 179 A C 1.459 179.049 177.584 0.011 0.000 1.032 179 A CA 1.029 53.073 52.037 0.011 0.000 0.760 179 A CB 0.221 19.233 19.000 0.019 0.000 0.946 179 A HN 0.721 nan 8.150 nan 0.000 0.512 180 Q N 2.582 122.393 119.800 0.018 0.000 2.084 180 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 180 Q C 1.527 177.540 176.000 0.022 0.000 0.978 180 Q CA 2.118 57.931 55.803 0.018 0.000 0.844 180 Q CB -0.249 28.502 28.738 0.023 0.000 0.898 180 Q HN 0.953 nan 8.270 nan 0.000 0.426 181 N N 0.257 118.974 118.700 0.028 0.000 2.205 181 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 181 N C 0.745 176.283 175.510 0.046 0.000 1.015 181 N CA 0.544 53.615 53.050 0.035 0.000 0.862 181 N CB -0.131 38.378 38.487 0.036 0.000 0.986 181 N HN 0.226 nan 8.380 nan 0.000 0.429 182 A N 1.644 124.491 122.820 0.045 0.000 2.810 182 A HA 0.010 4.329 4.320 -0.001 0.000 0.247 182 A C 0.163 177.780 177.584 0.055 0.000 1.576 182 A CA -0.030 52.045 52.037 0.064 0.000 1.294 182 A CB -0.389 18.632 19.000 0.036 0.000 0.976 182 A HN 0.297 nan 8.150 nan 0.000 0.631 183 Q N -0.122 119.715 119.800 0.061 0.000 2.315 183 Q HA -0.049 4.291 4.340 -0.001 0.000 0.289 183 Q C 0.928 176.983 176.000 0.091 0.000 1.044 183 Q CA -0.150 55.686 55.803 0.055 0.000 0.920 183 Q CB 0.519 29.287 28.738 0.049 0.000 1.214 183 Q HN 0.622 nan 8.270 nan 0.000 0.392 184 Q N 2.403 122.244 119.800 0.067 0.000 2.173 184 Q HA -0.244 4.096 4.340 -0.001 0.000 0.208 184 Q C 0.646 176.738 176.000 0.154 0.000 0.989 184 Q CA 2.476 58.341 55.803 0.104 0.000 0.872 184 Q CB 0.022 28.796 28.738 0.060 0.000 0.909 184 Q HN 0.681 nan 8.270 nan 0.000 0.420 185 D N -0.213 120.250 120.400 0.106 0.000 2.116 185 D HA -0.174 4.466 4.640 -0.001 0.000 0.193 185 D C 1.312 177.688 176.300 0.127 0.000 0.998 185 D CA 1.614 55.672 54.000 0.095 0.000 0.836 185 D CB -0.217 40.616 40.800 0.055 0.000 0.951 185 D HN 0.307 nan 8.370 nan 0.000 0.449 186 D N -0.389 120.091 120.400 0.133 0.000 2.084 186 D HA -0.129 4.511 4.640 -0.001 0.000 0.196 186 D C 1.741 178.150 176.300 0.182 0.000 0.985 186 D CA 0.473 54.564 54.000 0.152 0.000 0.826 186 D CB -0.636 40.237 40.800 0.121 0.000 0.978 186 D HN 0.154 nan 8.370 nan 0.000 0.456 187 F N 1.880 121.861 119.950 0.051 0.000 2.091 187 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 187 F C 1.671 177.496 175.800 0.041 0.000 1.103 187 F CA 1.713 59.732 58.000 0.031 0.000 1.228 187 F CB -0.173 38.840 39.000 0.021 0.000 0.984 187 F HN -0.176 nan 8.300 nan 0.000 0.477 188 D N -1.436 119.097 120.400 0.220 0.000 2.182 188 D HA -0.226 4.414 4.640 -0.001 0.000 0.201 188 D C 2.210 178.542 176.300 0.052 0.000 0.986 188 D CA 1.547 55.620 54.000 0.122 0.000 0.847 188 D CB -0.562 40.332 40.800 0.157 0.000 0.942 188 D HN 0.516 nan 8.370 nan 0.000 0.467 189 H N 0.395 119.456 119.070 -0.014 0.000 2.299 189 H HA -0.040 4.516 4.556 -0.000 0.000 0.302 189 H C 2.145 177.442 175.328 -0.053 0.000 1.078 189 H CA 0.901 56.937 56.048 -0.021 0.000 1.323 189 H CB -0.149 29.611 29.762 -0.004 0.000 1.381 189 H HN 0.104 nan 8.280 nan 0.000 0.498 190 L N 0.512 121.579 121.223 -0.259 0.000 2.042 190 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 190 L C 3.116 179.826 176.870 -0.267 0.000 1.076 190 L CA 1.114 55.765 54.840 -0.316 0.000 0.749 190 L CB -0.695 41.168 42.059 -0.327 0.000 0.893 190 L HN 0.349 nan 8.230 nan 0.000 0.432 191 A N -0.440 122.180 122.820 -0.334 0.000 1.933 191 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 191 A C 2.317 179.823 177.584 -0.130 0.000 1.175 191 A CA 2.255 54.134 52.037 -0.262 0.000 0.628 191 A CB -0.762 18.062 19.000 -0.294 0.000 0.814 191 A HN 0.422 nan 8.150 nan 0.000 0.444 192 T N -0.165 114.323 114.554 -0.110 0.000 2.985 192 T HA 0.053 4.403 4.350 -0.001 0.000 0.266 192 T C 1.788 176.436 174.700 -0.085 0.000 1.076 192 T CA 0.861 62.925 62.100 -0.060 0.000 1.135 192 T CB -0.200 68.664 68.868 -0.007 0.000 0.890 192 T HN 0.350 nan 8.240 nan 0.000 0.480 193 L N 1.345 122.474 121.223 -0.156 0.000 2.005 193 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 193 L C 3.013 179.828 176.870 -0.092 0.000 1.072 193 L CA 1.845 56.596 54.840 -0.147 0.000 0.744 193 L CB -0.573 41.363 42.059 -0.205 0.000 0.895 193 L HN 0.394 nan 8.230 nan 0.000 0.433 194 T N -3.390 111.140 114.554 -0.040 0.000 2.951 194 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 194 T C 1.530 176.190 174.700 -0.067 0.000 1.073 194 T CA 1.178 63.247 62.100 -0.051 0.000 1.134 194 T CB -0.162 68.738 68.868 0.054 0.000 0.884 194 T HN 0.216 nan 8.240 nan 0.000 0.479 195 E N 1.718 121.885 120.200 -0.056 0.000 2.515 195 E HA -0.023 4.327 4.350 -0.001 0.000 0.201 195 E C 1.675 178.247 176.600 -0.047 0.000 1.071 195 E CA 1.032 57.405 56.400 -0.045 0.000 0.880 195 E CB -0.595 29.085 29.700 -0.033 0.000 0.828 195 E HN 0.819 nan 8.360 nan 0.000 0.540 196 T N -2.226 112.291 114.554 -0.062 0.000 3.069 196 T HA 0.152 4.502 4.350 -0.001 0.000 0.252 196 T C 0.620 175.277 174.700 -0.072 0.000 1.053 196 T CA -0.542 61.524 62.100 -0.057 0.000 0.964 196 T CB -0.263 68.573 68.868 -0.054 0.000 1.005 196 T HN 0.074 nan 8.240 nan 0.000 0.532 197 I N 3.036 123.554 120.570 -0.087 0.000 2.581 197 I HA 0.183 4.353 4.170 -0.001 0.000 0.285 197 I C 0.057 176.129 176.117 -0.075 0.000 1.129 197 I CA -0.864 60.375 61.300 -0.101 0.000 1.397 197 I CB -0.015 37.921 38.000 -0.107 0.000 1.399 197 I HN 0.099 nan 8.210 nan 0.000 0.537 198 K N 5.296 125.651 120.400 -0.075 0.000 2.379 198 K HA 0.031 4.350 4.320 -0.001 0.000 0.284 198 K C 1.515 178.081 176.600 -0.057 0.000 1.044 198 K CA 0.586 56.839 56.287 -0.057 0.000 0.974 198 K CB 0.638 33.105 32.500 -0.054 0.000 0.962 198 K HN 0.775 nan 8.250 nan 0.000 0.474 199 T N 1.504 116.031 114.554 -0.044 0.000 2.737 199 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 199 T C 1.450 176.124 174.700 -0.042 0.000 1.040 199 T CA 1.728 63.804 62.100 -0.040 0.000 1.142 199 T CB -0.062 68.787 68.868 -0.030 0.000 0.861 199 T HN 0.673 nan 8.240 nan 0.000 0.456 200 E N 0.950 121.126 120.200 -0.041 0.000 2.204 200 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 200 E C 2.095 178.664 176.600 -0.052 0.000 0.989 200 E CA 1.211 57.587 56.400 -0.040 0.000 0.824 200 E CB -0.533 29.146 29.700 -0.034 0.000 0.756 200 E HN 0.778 nan 8.360 nan 0.000 0.477 201 E N 0.637 120.799 120.200 -0.064 0.000 2.028 201 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 201 E C 2.148 178.690 176.600 -0.097 0.000 0.988 201 E CA 0.742 57.090 56.400 -0.088 0.000 0.799 201 E CB -0.036 29.602 29.700 -0.103 0.000 0.755 201 E HN 0.178 nan 8.360 nan 0.000 0.447 202 L N 0.656 121.826 121.223 -0.088 0.000 2.083 202 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 202 L C 1.870 178.702 176.870 -0.063 0.000 1.083 202 L CA 1.569 56.359 54.840 -0.082 0.000 0.752 202 L CB -0.152 41.866 42.059 -0.069 0.000 0.899 202 L HN 0.192 nan 8.230 nan 0.000 0.433 203 L N -1.115 120.077 121.223 -0.051 0.000 2.554 203 L HA 0.023 4.363 4.340 -0.001 0.000 0.226 203 L C 1.829 178.677 176.870 -0.037 0.000 1.137 203 L CA 0.983 55.800 54.840 -0.038 0.000 0.863 203 L CB -0.703 41.337 42.059 -0.031 0.000 0.985 203 L HN 0.522 nan 8.230 nan 0.000 0.451 204 T N -4.235 110.292 114.554 -0.045 0.000 2.987 204 T HA 0.256 4.606 4.350 -0.001 0.000 0.248 204 T C 0.662 175.334 174.700 -0.046 0.000 0.997 204 T CA -0.245 61.831 62.100 -0.040 0.000 1.013 204 T CB 0.028 68.874 68.868 -0.037 0.000 1.077 204 T HN -0.034 nan 8.240 nan 0.000 0.483 205 L N 3.328 124.511 121.223 -0.067 0.000 2.399 205 L HA 0.491 4.831 4.340 -0.001 0.000 0.266 205 L C -2.022 174.803 176.870 -0.075 0.000 1.114 205 L CA -2.458 52.333 54.840 -0.081 0.000 0.804 205 L CB 0.294 42.273 42.059 -0.134 0.000 1.146 205 L HN 0.088 nan 8.230 nan 0.000 0.451 206 P HA 0.037 nan 4.420 nan 0.000 0.269 206 P C 0.139 177.398 177.300 -0.069 0.000 1.215 206 P CA -0.250 62.825 63.100 -0.041 0.000 0.780 206 P CB 0.985 32.679 31.700 -0.010 0.000 0.898 207 A N 3.992 126.787 122.820 -0.042 0.000 1.859 207 A HA -0.306 4.014 4.320 -0.001 0.000 0.217 207 A C 1.969 179.518 177.584 -0.058 0.000 1.198 207 A CA 2.629 54.640 52.037 -0.045 0.000 0.629 207 A CB -2.003 16.993 19.000 -0.006 0.000 0.830 207 A HN 0.766 nan 8.150 nan 0.000 0.446 208 N N -0.115 118.579 118.700 -0.010 0.000 2.247 208 N HA -0.239 4.501 4.740 -0.001 0.000 0.189 208 N C 1.500 176.972 175.510 -0.063 0.000 1.009 208 N CA 2.023 55.095 53.050 0.037 0.000 0.872 208 N CB -0.424 38.126 38.487 0.106 0.000 0.980 208 N HN 0.754 nan 8.380 nan 0.000 0.436 209 E N -0.041 120.023 120.200 -0.227 0.000 2.076 209 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 209 E C 1.649 177.669 176.600 -0.966 0.000 0.979 209 E CA 0.675 56.640 56.400 -0.725 0.000 0.807 209 E CB 0.108 29.578 29.700 -0.385 0.000 0.761 209 E HN 0.253 nan 8.360 nan 0.000 0.454 210 V N 1.833 121.447 119.914 -0.500 0.000 2.287 210 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 210 V C 2.494 178.340 176.094 -0.413 0.000 1.053 210 V CA 1.499 63.547 62.300 -0.420 0.000 1.027 210 V CB -0.556 31.120 31.823 -0.245 0.000 0.646 210 V HN 0.340 nan 8.190 nan 0.000 0.447 211 L N -0.002 121.067 121.223 -0.257 0.000 1.951 211 L HA -0.258 4.082 4.340 -0.001 0.000 0.222 211 L C 2.705 179.549 176.870 -0.043 0.000 1.078 211 L CA 2.817 57.610 54.840 -0.079 0.000 0.778 211 L CB -0.926 41.185 42.059 0.086 0.000 0.893 211 L HN 0.676 nan 8.230 nan 0.000 0.436 212 W N 0.485 121.805 121.300 0.033 0.000 2.425 212 W HA -0.154 4.505 4.660 -0.001 0.000 0.277 212 W C 2.181 178.748 176.519 0.080 0.000 1.231 212 W CA 0.504 57.895 57.345 0.077 0.000 1.248 212 W CB -0.734 28.766 29.460 0.066 0.000 1.117 212 W HN 0.170 nan 8.180 nan 0.000 0.568 213 R N 0.965 121.246 120.500 -0.364 0.000 2.237 213 R HA -0.035 4.305 4.340 -0.001 0.000 0.219 213 R C 2.136 178.401 176.300 -0.058 0.000 1.080 213 R CA 0.982 56.904 56.100 -0.296 0.000 0.995 213 R CB -0.148 29.663 30.300 -0.814 0.000 0.875 213 R HN 0.327 nan 8.270 nan 0.000 0.462 214 L N -1.511 119.574 121.223 -0.229 0.000 2.349 214 L HA 0.079 4.418 4.340 -0.001 0.000 0.200 214 L C 0.369 177.002 176.870 -0.395 0.000 1.064 214 L CA 0.440 54.998 54.840 -0.469 0.000 0.821 214 L CB 0.409 41.849 42.059 -1.032 0.000 1.027 214 L HN 0.175 nan 8.230 nan 0.000 0.476 215 Y N -0.823 119.500 120.300 0.038 0.000 2.722 215 Y HA 0.137 4.686 4.550 -0.001 0.000 0.314 215 Y C 1.705 177.627 175.900 0.037 0.000 1.008 215 Y CA -0.645 57.445 58.100 -0.017 0.000 1.294 215 Y CB -0.232 38.221 38.460 -0.012 0.000 1.231 215 Y HN 0.209 nan 8.280 nan 0.000 0.558 216 H N -0.989 118.220 119.070 0.231 0.000 2.491 216 H HA -0.024 4.532 4.556 -0.000 0.000 0.290 216 H C 0.701 176.111 175.328 0.136 0.000 1.050 216 H CA 1.265 57.435 56.048 0.203 0.000 1.309 216 H CB 0.181 30.068 29.762 0.210 0.000 1.392 216 H HN 0.508 nan 8.280 nan 0.000 0.554 217 E N 0.599 120.644 120.200 -0.258 0.000 2.371 217 E HA 0.003 4.353 4.350 -0.001 0.000 0.194 217 E C 0.086 176.688 176.600 0.003 0.000 1.012 217 E CA 0.074 56.409 56.400 -0.109 0.000 0.860 217 E CB 0.476 30.075 29.700 -0.168 0.000 0.811 217 E HN 0.524 nan 8.360 nan 0.000 0.502 218 E N 0.976 121.196 120.200 0.033 0.000 2.227 218 E HA 0.154 4.503 4.350 -0.001 0.000 0.268 218 E C -0.503 176.120 176.600 0.038 0.000 0.990 218 E CA -0.529 55.892 56.400 0.035 0.000 0.856 218 E CB 1.267 30.974 29.700 0.012 0.000 1.159 218 E HN -0.100 nan 8.360 nan 0.000 0.401 219 E N 1.282 121.493 120.200 0.018 0.000 2.070 219 E HA 0.249 4.599 4.350 -0.001 0.000 0.282 219 E C -1.333 175.266 176.600 -0.002 0.000 1.104 219 E CA -0.312 56.097 56.400 0.014 0.000 0.876 219 E CB 0.262 29.968 29.700 0.010 0.000 1.055 219 E HN 0.182 nan 8.360 nan 0.000 0.401 220 V N 4.027 123.944 119.914 0.006 0.000 2.680 220 V HA 0.495 4.615 4.120 -0.001 0.000 0.309 220 V C -0.100 175.972 176.094 -0.037 0.000 1.052 220 V CA -0.927 61.363 62.300 -0.016 0.000 0.908 220 V CB 2.349 34.178 31.823 0.009 0.000 1.001 220 V HN 0.672 nan 8.190 nan 0.000 0.431 221 T N 3.417 117.923 114.554 -0.081 0.000 2.786 221 T HA 0.594 4.944 4.350 -0.001 0.000 0.283 221 T C -0.441 174.083 174.700 -0.293 0.000 0.992 221 T CA -0.324 61.653 62.100 -0.205 0.000 0.954 221 T CB 1.451 70.161 68.868 -0.264 0.000 0.934 221 T HN 0.395 nan 8.240 nan 0.000 0.440 222 V N 4.475 124.217 119.914 -0.286 0.000 2.483 222 V HA 0.515 4.635 4.120 -0.001 0.000 0.295 222 V C -0.863 175.040 176.094 -0.317 0.000 1.035 222 V CA -0.895 61.294 62.300 -0.185 0.000 0.896 222 V CB 0.845 32.646 31.823 -0.036 0.000 0.986 222 V HN 0.775 nan 8.190 nan 0.000 0.447 223 Y N 0.417 120.731 120.300 0.024 0.000 2.565 223 Y HA 0.432 4.982 4.550 -0.001 0.000 0.325 223 Y C 0.699 176.611 175.900 0.020 0.000 1.221 223 Y CA -1.155 56.956 58.100 0.020 0.000 1.316 223 Y CB 0.488 38.957 38.460 0.015 0.000 1.404 223 Y HN 0.516 nan 8.280 nan 0.000 0.527 224 D N 1.909 122.429 120.400 0.199 0.000 2.525 224 D HA 0.088 4.727 4.640 -0.001 0.000 0.235 224 D C -2.105 174.253 176.300 0.097 0.000 1.137 224 D CA -0.470 53.597 54.000 0.112 0.000 0.868 224 D CB 0.231 41.085 40.800 0.089 0.000 1.180 224 D HN 0.264 nan 8.370 nan 0.000 0.465 225 P HA 0.196 nan 4.420 nan 0.000 0.274 225 P C -0.740 176.587 177.300 0.044 0.000 1.246 225 P CA -0.398 62.735 63.100 0.055 0.000 0.795 225 P CB 0.641 32.367 31.700 0.044 0.000 1.006 226 Q N 0.853 120.674 119.800 0.035 0.000 2.323 226 Q HA 0.235 4.575 4.340 -0.001 0.000 0.271 226 Q C -1.290 174.724 176.000 0.024 0.000 1.048 226 Q CA -0.758 55.061 55.803 0.026 0.000 0.792 226 Q CB 1.197 29.947 28.738 0.020 0.000 1.280 226 Q HN 0.350 nan 8.270 nan 0.000 0.441 227 D N 2.343 122.756 120.400 0.022 0.000 2.390 227 D HA 0.157 4.796 4.640 -0.001 0.000 0.249 227 D C -0.697 175.617 176.300 0.023 0.000 1.144 227 D CA 0.180 54.194 54.000 0.022 0.000 0.880 227 D CB 1.323 42.136 40.800 0.022 0.000 1.182 227 D HN 0.193 nan 8.370 nan 0.000 0.451 228 V N 3.670 123.600 119.914 0.026 0.000 2.370 228 V HA 0.308 4.427 4.120 -0.001 0.000 0.283 228 V C 0.444 176.564 176.094 0.044 0.000 1.023 228 V CA -0.432 61.886 62.300 0.030 0.000 0.857 228 V CB 1.116 32.956 31.823 0.029 0.000 0.985 228 V HN 0.547 nan 8.190 nan 0.000 0.443 229 E N 4.211 124.442 120.200 0.052 0.000 2.456 229 E HA 0.523 4.873 4.350 -0.001 0.000 0.276 229 E C -1.304 175.372 176.600 0.127 0.000 0.981 229 E CA -0.959 55.493 56.400 0.088 0.000 0.814 229 E CB 2.087 31.831 29.700 0.073 0.000 1.382 229 E HN 0.300 nan 8.360 nan 0.000 0.459 230 F N 1.563 121.513 119.950 -0.000 0.000 2.456 230 F HA 0.251 4.778 4.527 -0.001 0.000 0.358 230 F C 0.389 176.188 175.800 -0.000 0.000 1.095 230 F CA -0.317 57.683 58.000 -0.001 0.000 1.216 230 F CB 1.019 40.018 39.000 -0.001 0.000 1.125 230 F HN 0.409 nan 8.300 nan 0.000 0.549 231 K N 7.848 127.851 120.400 -0.661 0.000 2.184 231 K HA 0.308 4.627 4.320 -0.001 0.000 0.259 231 K C -0.808 175.354 176.600 -0.730 0.000 1.119 231 K CA -0.615 55.370 56.287 -0.504 0.000 0.991 231 K CB -0.490 31.810 32.500 -0.335 0.000 1.522 231 K HN 0.774 nan 8.250 nan 0.000 0.405 232 C N 1.387 120.436 119.300 -0.419 0.000 2.534 232 C HA 0.485 4.945 4.460 -0.001 0.000 0.385 232 C C 1.181 176.124 174.990 -0.078 0.000 1.264 232 C CA -0.899 58.034 59.018 -0.142 0.000 2.342 232 C CB 0.262 28.139 27.740 0.228 0.000 2.564 232 C HN 0.777 nan 8.230 nan 0.000 0.603 233 T N 0.000 114.539 114.554 -0.026 0.000 3.816 233 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 233 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 233 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 233 T HN 0.000 nan 8.240 nan 0.000 0.658