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 2rce_1_I DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NXXXXXXLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGXXXXXX DATA SEQUENCE QNFLQTDASI NHGNXGGALV NSLGELMGIN TLSFDXXXXX ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRD 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.003 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 38 D N 1.460 121.914 120.400 0.090 0.000 2.462 38 D HA 0.386 5.026 4.640 0.000 0.000 0.245 38 D C 0.071 176.452 176.300 0.135 0.000 1.122 38 D CA -0.047 53.961 54.000 0.013 0.000 0.864 38 D CB 1.859 42.651 40.800 -0.014 0.000 1.098 38 D HN 0.745 nan 8.370 nan 0.000 0.541 39 S N 1.126 116.932 115.700 0.176 0.000 2.597 39 S HA -0.034 4.436 4.470 0.000 0.000 0.224 39 S C 1.627 176.277 174.600 0.084 0.000 0.955 39 S CA 0.366 58.672 58.200 0.175 0.000 0.933 39 S CB -0.303 63.050 63.200 0.255 0.000 0.788 39 S HN 0.481 nan 8.310 nan 0.000 0.488 40 T N -0.412 114.173 114.554 0.051 0.000 2.867 40 T HA -0.093 4.257 4.350 0.000 0.000 0.268 40 T C 1.168 175.882 174.700 0.023 0.000 1.057 40 T CA 1.292 63.408 62.100 0.027 0.000 1.136 40 T CB -0.502 68.373 68.868 0.011 0.000 0.874 40 T HN 0.263 nan 8.240 nan 0.000 0.466 41 D N 1.443 121.859 120.400 0.027 0.000 2.277 41 D HA 0.096 4.736 4.640 0.000 0.000 0.208 41 D C 0.883 177.194 176.300 0.018 0.000 0.962 41 D CA 0.428 54.440 54.000 0.019 0.000 0.865 41 D CB -0.045 40.766 40.800 0.019 0.000 0.939 41 D HN 0.664 nan 8.370 nan 0.000 0.510 42 E N 0.308 120.524 120.200 0.026 0.000 2.392 42 E HA 0.216 4.566 4.350 0.000 0.000 0.256 42 E C -0.226 176.378 176.600 0.006 0.000 1.145 42 E CA 0.265 56.675 56.400 0.017 0.000 0.929 42 E CB 0.807 30.522 29.700 0.024 0.000 0.998 42 E HN -0.146 nan 8.360 nan 0.000 0.442 43 T N 2.900 117.451 114.554 -0.006 0.000 2.792 43 T HA 0.357 4.707 4.350 0.000 0.000 0.280 43 T C -2.233 172.451 174.700 -0.028 0.000 0.990 43 T CA -1.469 60.622 62.100 -0.016 0.000 0.960 43 T CB 1.095 69.950 68.868 -0.022 0.000 0.939 43 T HN 0.264 nan 8.240 nan 0.000 0.439 44 P HA 0.470 nan 4.420 nan 0.000 0.276 44 P C -0.560 176.695 177.300 -0.075 0.000 1.230 44 P CA -0.609 62.466 63.100 -0.042 0.000 0.776 44 P CB 0.309 31.991 31.700 -0.030 0.000 0.888 45 A N 2.174 124.938 122.820 -0.095 0.000 2.546 45 A HA 0.428 4.748 4.320 0.000 0.000 0.243 45 A C 0.445 177.895 177.584 -0.223 0.000 1.063 45 A CA 0.504 52.443 52.037 -0.164 0.000 0.757 45 A CB -0.319 18.591 19.000 -0.150 0.000 0.991 45 A HN 0.504 nan 8.150 nan 0.000 0.503 46 S N 0.777 116.263 115.700 -0.357 0.000 2.537 46 S HA 0.544 5.014 4.470 0.000 0.000 0.271 46 S C -0.960 173.343 174.600 -0.496 0.000 1.148 46 S CA -0.491 57.513 58.200 -0.327 0.000 0.868 46 S CB 0.630 63.746 63.200 -0.139 0.000 1.115 46 S HN 0.546 nan 8.310 nan 0.000 0.461 47 Y N 2.846 123.147 120.300 0.001 0.000 2.681 47 Y HA 0.360 4.910 4.550 -0.000 0.000 0.267 47 Y C 2.004 177.904 175.900 -0.000 0.000 1.166 47 Y CA -0.390 57.709 58.100 -0.001 0.000 1.209 47 Y CB 0.067 38.526 38.460 -0.001 0.000 1.161 47 Y HN 0.716 nan 8.280 nan 0.000 0.534 48 N N 0.854 119.596 118.700 0.069 0.000 2.205 48 N HA -0.196 4.544 4.740 0.000 0.000 0.186 48 N C 1.893 177.429 175.510 0.044 0.000 1.015 48 N CA 0.980 54.060 53.050 0.049 0.000 0.862 48 N CB 0.056 38.554 38.487 0.018 0.000 0.986 48 N HN 0.442 nan 8.380 nan 0.000 0.429 49 L N 1.617 122.864 121.223 0.040 0.000 1.989 49 L HA -0.108 4.232 4.340 0.000 0.000 0.211 49 L C 2.453 179.348 176.870 0.042 0.000 1.071 49 L CA 2.064 56.925 54.840 0.034 0.000 0.749 49 L CB -1.011 41.065 42.059 0.029 0.000 0.890 49 L HN 0.188 nan 8.230 nan 0.000 0.431 50 A N -1.307 121.553 122.820 0.067 0.000 1.940 50 A HA -0.158 4.162 4.320 0.000 0.000 0.219 50 A C 2.276 179.882 177.584 0.036 0.000 1.176 50 A CA 2.007 54.075 52.037 0.052 0.000 0.631 50 A CB -1.125 17.917 19.000 0.070 0.000 0.814 50 A HN 0.332 nan 8.150 nan 0.000 0.446 51 V N 0.092 120.036 119.914 0.049 0.000 2.261 51 V HA -0.291 3.829 4.120 0.000 0.000 0.246 51 V C 2.646 178.755 176.094 0.025 0.000 1.047 51 V CA 2.329 64.650 62.300 0.036 0.000 1.015 51 V CB -0.807 31.044 31.823 0.045 0.000 0.642 51 V HN 0.545 nan 8.190 nan 0.000 0.446 52 R N -0.408 120.107 120.500 0.025 0.000 2.120 52 R HA -0.129 4.211 4.340 0.000 0.000 0.234 52 R C 2.492 178.800 176.300 0.014 0.000 1.123 52 R CA 1.388 57.500 56.100 0.019 0.000 0.975 52 R CB -0.318 29.993 30.300 0.017 0.000 0.866 52 R HN 0.499 nan 8.270 nan 0.000 0.446 53 R N -0.272 120.236 120.500 0.012 0.000 2.093 53 R HA 0.025 4.365 4.340 0.000 0.000 0.224 53 R C 2.074 178.374 176.300 0.000 0.000 1.101 53 R CA 1.324 57.427 56.100 0.005 0.000 0.979 53 R CB 0.002 30.303 30.300 0.002 0.000 0.877 53 R HN 0.169 nan 8.270 nan 0.000 0.441 54 A N 0.364 123.184 122.820 0.000 0.000 1.963 54 A HA 0.266 4.586 4.320 0.000 0.000 0.207 54 A C 2.159 179.743 177.584 -0.001 0.000 1.243 54 A CA 0.600 52.633 52.037 -0.006 0.000 0.728 54 A CB -0.242 18.750 19.000 -0.014 0.000 0.895 54 A HN 0.272 nan 8.150 nan 0.000 0.467 55 A N 0.851 123.674 122.820 0.006 0.000 1.940 55 A HA -0.028 4.292 4.320 0.000 0.000 0.219 55 A C -0.016 177.575 177.584 0.012 0.000 1.176 55 A CA 1.934 53.976 52.037 0.009 0.000 0.631 55 A CB -1.649 17.359 19.000 0.014 0.000 0.814 55 A HN 0.424 nan 8.150 nan 0.000 0.446 56 P HA -0.098 nan 4.420 nan 0.000 0.219 56 P C 1.282 178.593 177.300 0.017 0.000 1.146 56 P CA 1.717 64.828 63.100 0.019 0.000 0.808 56 P CB -0.039 31.672 31.700 0.018 0.000 0.779 57 A N -1.334 121.491 122.820 0.009 0.000 2.218 57 A HA 0.121 4.441 4.320 0.000 0.000 0.209 57 A C 0.803 178.387 177.584 0.000 0.000 1.168 57 A CA 0.304 52.343 52.037 0.003 0.000 0.804 57 A CB -0.398 18.601 19.000 -0.002 0.000 0.834 57 A HN 0.019 nan 8.150 nan 0.000 0.482 58 V N 1.684 121.599 119.914 0.001 0.000 2.407 58 V HA 0.416 4.536 4.120 0.000 0.000 0.278 58 V C 0.167 176.258 176.094 -0.004 0.000 1.037 58 V CA -0.457 61.839 62.300 -0.006 0.000 0.900 58 V CB 0.963 32.780 31.823 -0.010 0.000 0.983 58 V HN 0.338 nan 8.190 nan 0.000 0.459 59 V N 2.405 122.310 119.914 -0.015 0.000 2.881 59 V HA 0.701 4.821 4.120 0.000 0.000 0.316 59 V C -0.277 175.780 176.094 -0.062 0.000 1.070 59 V CA -1.059 61.234 62.300 -0.010 0.000 0.976 59 V CB 2.107 33.935 31.823 0.007 0.000 1.038 59 V HN 0.719 nan 8.190 nan 0.000 0.446 60 N N 1.698 120.354 118.700 -0.074 0.000 2.444 60 N HA 0.532 5.272 4.740 0.000 0.000 0.271 60 N C -0.687 174.589 175.510 -0.390 0.000 1.069 60 N CA -0.219 52.678 53.050 -0.255 0.000 0.965 60 N CB 1.590 39.946 38.487 -0.218 0.000 1.092 60 N HN 0.655 nan 8.380 nan 0.000 0.476 61 V N 3.479 123.098 119.914 -0.492 0.000 2.398 61 V HA 0.342 4.462 4.120 0.000 0.000 0.286 61 V C -0.882 174.894 176.094 -0.529 0.000 1.026 61 V CA -0.616 61.469 62.300 -0.359 0.000 0.868 61 V CB 0.216 31.923 31.823 -0.194 0.000 0.982 61 V HN 0.491 nan 8.190 nan 0.000 0.443 62 Y N 3.197 123.491 120.300 -0.009 0.000 2.328 62 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 62 Y C 0.492 176.389 175.900 -0.004 0.000 0.960 62 Y CA -0.732 57.364 58.100 -0.007 0.000 1.134 62 Y CB 1.304 39.767 38.460 0.003 0.000 1.166 62 Y HN 0.565 nan 8.280 nan 0.000 0.464 63 N N 4.506 123.275 118.700 0.115 0.000 2.469 63 N HA 0.167 4.907 4.740 0.000 0.000 0.239 63 N C -0.882 174.681 175.510 0.088 0.000 1.053 63 N CA -0.303 52.791 53.050 0.073 0.000 0.937 63 N CB 0.328 38.835 38.487 0.034 0.000 1.163 63 N HN 0.669 nan 8.380 nan 0.000 0.509 64 R N 2.033 122.579 120.500 0.077 0.000 2.255 64 R HA 0.426 4.766 4.340 0.000 0.000 0.326 64 R C 0.573 176.897 176.300 0.040 0.000 0.986 64 R CA -0.733 55.401 56.100 0.058 0.000 0.847 64 R CB 1.375 31.703 30.300 0.046 0.000 1.111 64 R HN 0.512 nan 8.270 nan 0.000 0.452 65 G N 1.846 110.667 108.800 0.036 0.000 2.532 65 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 65 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 65 G C -1.144 173.768 174.900 0.021 0.000 1.349 65 G CA -0.553 44.563 45.100 0.028 0.000 1.038 65 G HN 0.360 nan 8.290 nan 0.000 0.518 66 L N 0.115 121.348 121.223 0.017 0.000 2.317 66 L HA 0.671 5.011 4.340 0.000 0.000 0.281 66 L C -0.435 176.441 176.870 0.011 0.000 1.024 66 L CA -0.695 54.152 54.840 0.012 0.000 0.810 66 L CB 1.695 43.760 42.059 0.011 0.000 1.240 66 L HN 0.570 nan 8.230 nan 0.000 0.427 75 E N 2.952 123.156 120.200 0.007 0.000 2.277 75 E HA 0.557 4.907 4.350 0.000 0.000 0.266 75 E C -0.931 175.685 176.600 0.026 0.000 0.901 75 E CA -1.092 55.315 56.400 0.010 0.000 0.782 75 E CB 2.844 32.552 29.700 0.015 0.000 1.228 75 E HN 0.309 nan 8.360 nan 0.000 0.424 76 I N 2.909 123.500 120.570 0.034 0.000 2.517 76 I HA 0.060 4.231 4.170 0.000 0.000 0.285 76 I C 1.297 177.460 176.117 0.077 0.000 1.106 76 I CA 0.720 62.064 61.300 0.073 0.000 1.402 76 I CB 0.303 38.366 38.000 0.105 0.000 1.399 76 I HN 0.517 nan 8.210 nan 0.000 0.535 77 R N 3.061 123.608 120.500 0.079 0.000 2.072 77 R HA 0.134 4.474 4.340 0.000 0.000 0.214 77 R C 0.117 176.472 176.300 0.091 0.000 1.168 77 R CA 0.769 56.913 56.100 0.072 0.000 1.020 77 R CB 0.252 30.585 30.300 0.056 0.000 0.914 77 R HN 0.634 nan 8.270 nan 0.000 0.449 78 T N 1.698 116.304 114.554 0.086 0.000 2.887 78 T HA 0.565 4.915 4.350 0.000 0.000 0.288 78 T C -0.968 173.759 174.700 0.045 0.000 1.021 78 T CA -0.819 61.330 62.100 0.081 0.000 1.000 78 T CB 2.030 70.925 68.868 0.046 0.000 1.034 78 T HN 0.061 nan 8.240 nan 0.000 0.467 79 L N -0.653 120.558 121.223 -0.020 0.000 2.401 79 L HA 1.064 5.404 4.340 0.000 0.000 0.266 79 L C -0.048 176.651 176.870 -0.286 0.000 0.991 79 L CA -0.485 54.271 54.840 -0.141 0.000 0.818 79 L CB 1.730 43.749 42.059 -0.067 0.000 1.321 79 L HN 0.859 nan 8.230 nan 0.000 0.413 80 G N 0.349 108.957 108.800 -0.320 0.000 2.846 80 G HA2 0.780 4.740 3.960 0.000 0.000 0.299 80 G HA3 0.780 4.740 3.960 0.000 0.000 0.299 80 G C -1.461 173.273 174.900 -0.277 0.000 1.242 80 G CA -0.446 44.472 45.100 -0.302 0.000 0.800 80 G HN 0.743 nan 8.290 nan 0.000 0.538 81 S N -2.024 113.555 115.700 -0.202 0.000 2.709 81 S HA 0.926 5.396 4.470 0.000 0.000 0.302 81 S C -0.189 174.344 174.600 -0.111 0.000 1.127 81 S CA -0.082 58.026 58.200 -0.153 0.000 0.905 81 S CB 1.862 64.995 63.200 -0.111 0.000 1.151 81 S HN 1.504 nan 8.310 nan 0.000 0.510 82 G N -0.337 108.417 108.800 -0.078 0.000 2.677 82 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 82 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 82 G C -2.038 172.846 174.900 -0.027 0.000 1.435 82 G CA -0.530 44.542 45.100 -0.047 0.000 0.826 82 G HN 0.637 nan 8.290 nan 0.000 0.491 83 V N 1.213 121.121 119.914 -0.011 0.000 2.483 83 V HA 0.385 4.505 4.120 0.000 0.000 0.297 83 V C 0.082 176.177 176.094 0.002 0.000 1.027 83 V CA -0.603 61.696 62.300 -0.002 0.000 0.855 83 V CB 1.435 33.263 31.823 0.008 0.000 0.995 83 V HN 0.668 nan 8.190 nan 0.000 0.424 84 I N 5.872 126.439 120.570 -0.005 0.000 2.505 84 I HA 0.096 4.266 4.170 0.000 0.000 0.287 84 I C 1.155 177.278 176.117 0.010 0.000 1.104 84 I CA 0.142 61.437 61.300 -0.007 0.000 1.387 84 I CB 0.860 38.844 38.000 -0.028 0.000 1.404 84 I HN 0.609 nan 8.210 nan 0.000 0.528 85 M N 4.143 123.763 119.600 0.032 0.000 2.545 85 M HA 0.135 4.615 4.480 0.000 0.000 0.264 85 M C 0.377 176.704 176.300 0.043 0.000 1.155 85 M CA 0.917 56.241 55.300 0.040 0.000 1.162 85 M CB -0.578 32.053 32.600 0.052 0.000 1.330 85 M HN 0.627 nan 8.290 nan 0.000 0.479 86 D N -1.464 118.973 120.400 0.062 0.000 2.615 86 D HA 0.146 4.786 4.640 0.000 0.000 0.267 86 D C 0.033 176.357 176.300 0.040 0.000 1.236 86 D CA -0.389 53.646 54.000 0.058 0.000 0.839 86 D CB 1.428 42.279 40.800 0.084 0.000 1.380 86 D HN -0.185 nan 8.370 nan 0.000 0.433 87 Q N 0.139 119.955 119.800 0.027 0.000 2.181 87 Q HA -0.112 4.228 4.340 0.000 0.000 0.205 87 Q C 1.946 177.931 176.000 -0.024 0.000 0.980 87 Q CA 1.427 57.230 55.803 0.000 0.000 0.862 87 Q CB -0.155 28.587 28.738 0.007 0.000 0.905 87 Q HN 0.490 nan 8.270 nan 0.000 0.429 88 R N -0.967 119.535 120.500 0.004 0.000 2.096 88 R HA -0.081 4.259 4.340 0.000 0.000 0.235 88 R C 1.305 177.481 176.300 -0.207 0.000 1.127 88 R CA 1.139 57.205 56.100 -0.058 0.000 0.968 88 R CB 0.047 30.370 30.300 0.039 0.000 0.861 88 R HN 0.389 nan 8.270 nan 0.000 0.440 89 G N -1.422 107.248 108.800 -0.217 0.000 2.161 89 G HA2 -0.172 3.788 3.960 0.000 0.000 0.140 89 G HA3 -0.172 3.788 3.960 0.000 0.000 0.140 89 G C -0.683 174.015 174.900 -0.337 0.000 1.040 89 G CA -0.869 44.047 45.100 -0.308 0.000 0.735 89 G HN 0.157 nan 8.290 nan 0.000 0.496 90 Y N 0.273 120.531 120.300 -0.070 0.000 2.336 90 Y HA 0.662 5.212 4.550 0.000 0.000 0.335 90 Y C 1.017 176.888 175.900 -0.048 0.000 1.046 90 Y CA -0.338 57.731 58.100 -0.051 0.000 1.198 90 Y CB 0.903 39.342 38.460 -0.034 0.000 1.182 90 Y HN 0.109 nan 8.280 nan 0.000 0.502 91 I N 4.986 125.613 120.570 0.096 0.000 2.498 91 I HA 0.337 4.507 4.170 0.000 0.000 0.290 91 I C -0.623 175.521 176.117 0.046 0.000 1.032 91 I CA -0.679 60.644 61.300 0.038 0.000 1.073 91 I CB 1.811 39.804 38.000 -0.012 0.000 1.251 91 I HN 0.468 nan 8.210 nan 0.000 0.426 92 I N 4.860 125.451 120.570 0.034 0.000 2.428 92 I HA 0.326 4.496 4.170 0.000 0.000 0.289 92 I C 0.415 176.537 176.117 0.009 0.000 1.019 92 I CA 0.385 61.701 61.300 0.027 0.000 1.351 92 I CB 1.679 39.697 38.000 0.031 0.000 1.412 92 I HN 0.608 nan 8.210 nan 0.000 0.513 93 T N 4.575 119.131 114.554 0.004 0.000 2.654 93 T HA 0.359 4.709 4.350 0.000 0.000 0.289 93 T C -0.820 173.877 174.700 -0.005 0.000 1.062 93 T CA -0.731 61.358 62.100 -0.018 0.000 1.041 93 T CB 1.251 70.091 68.868 -0.048 0.000 1.417 93 T HN 0.608 nan 8.240 nan 0.000 0.510 94 N N 0.745 119.422 118.700 -0.039 0.000 2.456 94 N HA 0.283 5.023 4.740 0.000 0.000 0.288 94 N C 1.168 176.649 175.510 -0.048 0.000 1.059 94 N CA -0.529 52.517 53.050 -0.007 0.000 0.946 94 N CB 1.592 40.069 38.487 -0.017 0.000 1.150 94 N HN 0.614 nan 8.380 nan 0.000 0.479 95 K N 2.382 122.815 120.400 0.056 0.000 2.097 95 K HA -0.188 4.132 4.320 0.000 0.000 0.205 95 K C 1.609 178.235 176.600 0.043 0.000 1.050 95 K CA 1.307 57.622 56.287 0.046 0.000 0.938 95 K CB -0.199 32.343 32.500 0.071 0.000 0.718 95 K HN 0.686 nan 8.250 nan 0.000 0.442 96 H N 0.489 119.570 119.070 0.018 0.000 2.521 96 H HA 0.014 4.570 4.556 0.000 0.000 0.286 96 H C 1.738 177.077 175.328 0.018 0.000 1.034 96 H CA 1.020 57.080 56.048 0.020 0.000 1.278 96 H CB -0.422 29.355 29.762 0.024 0.000 1.386 96 H HN 0.101 nan 8.280 nan 0.000 0.567 97 V N 1.941 121.564 119.914 -0.485 0.000 2.379 97 V HA -0.192 3.928 4.120 0.000 0.000 0.245 97 V C 2.403 178.418 176.094 -0.131 0.000 1.044 97 V CA 1.785 63.887 62.300 -0.330 0.000 1.036 97 V CB -0.405 31.211 31.823 -0.345 0.000 0.664 97 V HN 0.527 nan 8.190 nan 0.000 0.453 98 I N -2.663 117.855 120.570 -0.087 0.000 3.956 98 I HA 0.299 4.469 4.170 0.000 0.000 0.333 98 I C 0.531 176.648 176.117 -0.000 0.000 1.302 98 I CA -0.462 60.820 61.300 -0.031 0.000 1.122 98 I CB -0.746 37.241 38.000 -0.023 0.000 1.013 98 I HN 0.001 nan 8.210 nan 0.000 0.405 99 N N 3.036 121.742 118.700 0.010 0.000 2.458 99 N HA -0.035 4.705 4.740 0.000 0.000 0.258 99 N C 0.087 175.614 175.510 0.029 0.000 1.219 99 N CA 0.791 53.859 53.050 0.030 0.000 0.902 99 N CB -0.023 38.495 38.487 0.052 0.000 1.076 99 N HN 0.252 nan 8.380 nan 0.000 0.455 100 D N -1.500 118.917 120.400 0.027 0.000 2.837 100 D HA -0.196 4.444 4.640 0.000 0.000 0.230 100 D C -0.532 175.783 176.300 0.026 0.000 1.152 100 D CA 0.678 54.693 54.000 0.026 0.000 0.736 100 D CB -1.265 39.551 40.800 0.028 0.000 1.084 100 D HN 0.578 nan 8.370 nan 0.000 0.429 101 A N 0.365 123.200 122.820 0.025 0.000 2.328 101 A HA 0.312 4.632 4.320 0.000 0.000 0.284 101 A C 1.118 178.718 177.584 0.026 0.000 1.160 101 A CA -0.332 51.721 52.037 0.027 0.000 0.818 101 A CB 0.761 19.777 19.000 0.027 0.000 1.087 101 A HN -0.082 nan 8.150 nan 0.000 0.504 102 D N 0.158 120.574 120.400 0.027 0.000 2.249 102 D HA 0.015 4.655 4.640 0.000 0.000 0.205 102 D C 0.526 176.841 176.300 0.025 0.000 0.962 102 D CA 1.322 55.336 54.000 0.023 0.000 0.860 102 D CB 0.363 41.176 40.800 0.021 0.000 0.955 102 D HN 0.687 nan 8.370 nan 0.000 0.505 103 Q N 0.140 119.959 119.800 0.031 0.000 2.327 103 Q HA 0.372 4.712 4.340 0.000 0.000 0.265 103 Q C -1.755 174.274 176.000 0.050 0.000 0.993 103 Q CA -0.419 55.406 55.803 0.036 0.000 0.885 103 Q CB 1.768 30.525 28.738 0.032 0.000 1.379 103 Q HN -0.049 nan 8.270 nan 0.000 0.408 104 I N 4.387 124.988 120.570 0.052 0.000 2.339 104 I HA 0.392 4.562 4.170 0.000 0.000 0.290 104 I C -0.391 175.780 176.117 0.090 0.000 0.994 104 I CA -0.745 60.593 61.300 0.064 0.000 1.191 104 I CB 1.198 39.223 38.000 0.041 0.000 1.343 104 I HN 0.443 nan 8.210 nan 0.000 0.458 105 I N 7.107 127.761 120.570 0.140 0.000 2.412 105 I HA 0.405 4.575 4.170 0.000 0.000 0.296 105 I C -0.123 176.132 176.117 0.230 0.000 0.987 105 I CA -0.793 60.619 61.300 0.187 0.000 1.180 105 I CB 1.887 40.003 38.000 0.193 0.000 1.340 105 I HN 0.148 nan 8.210 nan 0.000 0.455 106 V N 5.397 125.440 119.914 0.215 0.000 2.409 106 V HA 0.677 4.797 4.120 0.000 0.000 0.291 106 V C 0.179 176.430 176.094 0.262 0.000 1.020 106 V CA -0.632 61.785 62.300 0.195 0.000 0.848 106 V CB 1.672 33.579 31.823 0.140 0.000 0.990 106 V HN 0.870 nan 8.190 nan 0.000 0.430 107 A N 6.002 128.966 122.820 0.240 0.000 2.287 107 A HA 0.857 5.177 4.320 0.000 0.000 0.317 107 A C -0.926 176.757 177.584 0.164 0.000 1.220 107 A CA -0.437 51.735 52.037 0.225 0.000 0.835 107 A CB 0.779 19.965 19.000 0.310 0.000 1.180 107 A HN 0.675 nan 8.150 nan 0.000 0.500 108 L N 1.338 122.661 121.223 0.168 0.000 2.399 108 L HA 0.316 4.656 4.340 0.000 0.000 0.265 108 L C 1.470 178.394 176.870 0.090 0.000 1.089 108 L CA -0.019 54.900 54.840 0.131 0.000 0.802 108 L CB 0.858 43.025 42.059 0.179 0.000 1.180 108 L HN 0.726 nan 8.230 nan 0.000 0.454 109 Q N 0.708 120.549 119.800 0.068 0.000 2.364 109 Q HA -0.128 4.212 4.340 0.000 0.000 0.207 109 Q C 0.941 176.968 176.000 0.046 0.000 0.970 109 Q CA 0.887 56.721 55.803 0.051 0.000 0.888 109 Q CB -0.314 28.448 28.738 0.039 0.000 0.951 109 Q HN 0.784 nan 8.270 nan 0.000 0.469 110 D N -1.182 119.249 120.400 0.052 0.000 2.349 110 D HA 0.047 4.687 4.640 0.000 0.000 0.224 110 D C 1.123 177.443 176.300 0.033 0.000 1.029 110 D CA 0.819 54.844 54.000 0.043 0.000 0.879 110 D CB 0.004 40.834 40.800 0.049 0.000 0.906 110 D HN 0.251 nan 8.370 nan 0.000 0.528 111 G N 0.180 109.001 108.800 0.035 0.000 2.195 111 G HA2 -0.270 3.690 3.960 0.000 0.000 0.224 111 G HA3 -0.270 3.690 3.960 0.000 0.000 0.224 111 G C 0.277 175.166 174.900 -0.018 0.000 0.990 111 G CA -0.242 44.865 45.100 0.011 0.000 0.639 111 G HN 0.422 nan 8.290 nan 0.000 0.514 112 R N 0.044 120.538 120.500 -0.010 0.000 2.491 112 R HA 0.517 4.857 4.340 0.000 0.000 0.283 112 R C -0.371 175.831 176.300 -0.162 0.000 1.072 112 R CA -0.043 55.979 56.100 -0.129 0.000 1.048 112 R CB 1.517 31.780 30.300 -0.061 0.000 0.983 112 R HN 0.095 nan 8.270 nan 0.000 0.450 113 V N 4.773 124.455 119.914 -0.388 0.000 2.588 113 V HA 0.468 4.588 4.120 0.000 0.000 0.304 113 V C -0.881 174.928 176.094 -0.475 0.000 1.042 113 V CA -0.626 61.532 62.300 -0.237 0.000 0.877 113 V CB 1.371 33.122 31.823 -0.120 0.000 0.996 113 V HN 0.530 nan 8.190 nan 0.000 0.425 114 F N 1.401 121.364 119.950 0.022 0.000 2.563 114 F HA 0.513 5.040 4.527 0.000 0.000 0.316 114 F C 0.293 176.103 175.800 0.016 0.000 1.076 114 F CA -0.794 57.212 58.000 0.010 0.000 0.921 114 F CB 1.770 40.770 39.000 -0.001 0.000 1.209 114 F HN 0.413 nan 8.300 nan 0.000 0.462 115 E N 1.483 121.798 120.200 0.192 0.000 2.259 115 E HA 0.606 4.956 4.350 0.000 0.000 0.281 115 E C -0.956 175.712 176.600 0.114 0.000 1.027 115 E CA -0.490 55.983 56.400 0.122 0.000 0.838 115 E CB 1.073 30.817 29.700 0.073 0.000 1.066 115 E HN 0.717 nan 8.360 nan 0.000 0.401 116 A N 4.882 127.750 122.820 0.080 0.000 2.312 116 A HA 0.526 4.846 4.320 0.000 0.000 0.328 116 A C -0.716 176.881 177.584 0.021 0.000 1.158 116 A CA -0.645 51.414 52.037 0.035 0.000 0.821 116 A CB 0.625 19.642 19.000 0.027 0.000 1.170 116 A HN 0.662 nan 8.150 nan 0.000 0.490 117 L N 2.350 123.573 121.223 0.000 0.000 2.309 117 L HA 0.349 4.689 4.340 0.000 0.000 0.282 117 L C -0.101 176.778 176.870 0.014 0.000 1.036 117 L CA -0.748 54.096 54.840 0.007 0.000 0.806 117 L CB 1.404 43.462 42.059 -0.001 0.000 1.220 117 L HN 0.575 nan 8.230 nan 0.000 0.429 118 L N 4.000 125.236 121.223 0.022 0.000 2.385 118 L HA 0.098 4.438 4.340 0.000 0.000 0.281 118 L C 0.836 177.729 176.870 0.038 0.000 1.106 118 L CA 0.335 55.192 54.840 0.028 0.000 0.856 118 L CB 1.523 43.596 42.059 0.024 0.000 1.186 118 L HN 0.549 nan 8.230 nan 0.000 0.453 119 V N 5.359 125.307 119.914 0.057 0.000 2.407 119 V HA 0.210 4.330 4.120 0.000 0.000 0.245 119 V C 1.130 177.253 176.094 0.048 0.000 1.041 119 V CA 1.198 63.544 62.300 0.076 0.000 1.040 119 V CB -0.237 31.671 31.823 0.140 0.000 0.671 119 V HN 0.972 nan 8.190 nan 0.000 0.455 120 G N -0.813 108.010 108.800 0.038 0.000 2.338 120 G HA2 0.507 4.467 3.960 0.000 0.000 0.295 120 G HA3 0.507 4.467 3.960 0.000 0.000 0.295 120 G C -1.152 173.761 174.900 0.021 0.000 1.461 120 G CA 0.163 45.277 45.100 0.024 0.000 0.817 120 G HN 0.511 nan 8.290 nan 0.000 0.556 121 S N -0.955 114.755 115.700 0.017 0.000 2.588 121 S HA 0.783 5.253 4.470 0.000 0.000 0.275 121 S C -1.848 172.759 174.600 0.013 0.000 1.130 121 S CA -0.751 57.460 58.200 0.018 0.000 0.855 121 S CB 2.696 65.911 63.200 0.025 0.000 1.116 121 S HN 0.815 nan 8.310 nan 0.000 0.472 122 D N 0.299 120.707 120.400 0.013 0.000 2.505 122 D HA 0.482 5.122 4.640 0.000 0.000 0.250 122 D C 1.067 177.374 176.300 0.013 0.000 1.164 122 D CA -0.339 53.664 54.000 0.005 0.000 0.870 122 D CB 1.816 42.611 40.800 -0.008 0.000 1.160 122 D HN 0.480 nan 8.370 nan 0.000 0.549 123 S N 3.205 118.912 115.700 0.011 0.000 2.406 123 S HA -0.147 4.323 4.470 0.000 0.000 0.228 123 S C 1.988 176.592 174.600 0.007 0.000 1.020 123 S CA 0.161 58.370 58.200 0.016 0.000 0.965 123 S CB -0.299 62.909 63.200 0.012 0.000 0.798 123 S HN 0.574 nan 8.310 nan 0.000 0.488 124 L N 2.184 123.402 121.223 -0.007 0.000 2.083 124 L HA -0.093 4.248 4.340 0.000 0.000 0.209 124 L C 2.491 179.341 176.870 -0.033 0.000 1.083 124 L CA 1.845 56.672 54.840 -0.021 0.000 0.752 124 L CB -0.452 41.588 42.059 -0.031 0.000 0.899 124 L HN 0.671 nan 8.230 nan 0.000 0.433 125 T N -6.258 108.278 114.554 -0.031 0.000 3.010 125 T HA 0.105 4.455 4.350 0.000 0.000 0.257 125 T C 0.811 175.517 174.700 0.010 0.000 1.020 125 T CA 0.317 62.386 62.100 -0.052 0.000 0.938 125 T CB 0.260 69.085 68.868 -0.072 0.000 1.049 125 T HN 0.301 nan 8.240 nan 0.000 0.522 126 D N 0.284 120.710 120.400 0.042 0.000 3.041 126 D HA -0.130 4.510 4.640 0.000 0.000 0.220 126 D C -0.528 175.835 176.300 0.105 0.000 1.157 126 D CA 0.388 54.446 54.000 0.096 0.000 0.876 126 D CB -1.844 39.035 40.800 0.132 0.000 1.107 126 D HN 0.559 nan 8.370 nan 0.000 0.422 127 L N -0.308 120.949 121.223 0.057 0.000 2.334 127 L HA 0.787 5.127 4.340 0.000 0.000 0.275 127 L C 0.638 177.528 176.870 0.034 0.000 1.036 127 L CA -0.349 54.518 54.840 0.044 0.000 0.807 127 L CB 1.744 43.816 42.059 0.021 0.000 1.231 127 L HN 0.128 nan 8.230 nan 0.000 0.438 128 A N 2.445 125.282 122.820 0.028 0.000 2.475 128 A HA 0.815 5.135 4.320 0.000 0.000 0.301 128 A C -1.211 176.387 177.584 0.024 0.000 1.059 128 A CA -0.499 51.551 52.037 0.023 0.000 0.710 128 A CB 1.937 20.948 19.000 0.017 0.000 1.288 128 A HN 0.347 nan 8.150 nan 0.000 0.408 129 V N 2.376 122.310 119.914 0.033 0.000 2.459 129 V HA 0.532 4.652 4.120 0.000 0.000 0.295 129 V C -0.246 175.889 176.094 0.068 0.000 1.029 129 V CA -0.298 62.036 62.300 0.057 0.000 0.874 129 V CB 1.208 33.070 31.823 0.065 0.000 0.985 129 V HN 0.775 nan 8.190 nan 0.000 0.438 130 L N 3.412 124.675 121.223 0.067 0.000 2.303 130 L HA 0.763 5.103 4.340 0.000 0.000 0.266 130 L C -0.516 176.364 176.870 0.017 0.000 1.011 130 L CA -0.969 53.892 54.840 0.036 0.000 0.818 130 L CB 2.128 44.189 42.059 0.004 0.000 1.326 130 L HN 0.489 nan 8.230 nan 0.000 0.435 131 K N 2.216 122.580 120.400 -0.060 0.000 2.471 131 K HA 0.648 4.968 4.320 0.000 0.000 0.252 131 K C -1.226 175.257 176.600 -0.195 0.000 0.938 131 K CA -0.356 55.799 56.287 -0.219 0.000 0.796 131 K CB 1.365 33.710 32.500 -0.259 0.000 1.161 131 K HN 0.528 nan 8.250 nan 0.000 0.425 132 I N 0.085 120.487 120.570 -0.278 0.000 2.797 132 I HA 0.655 4.825 4.170 0.000 0.000 0.307 132 I C -0.895 175.043 176.117 -0.299 0.000 1.033 132 I CA -0.969 60.164 61.300 -0.279 0.000 1.071 132 I CB 2.243 39.960 38.000 -0.471 0.000 1.255 132 I HN 0.325 nan 8.210 nan 0.000 0.445 133 N N 3.533 122.126 118.700 -0.179 0.000 2.479 133 N HA 0.695 5.435 4.740 0.000 0.000 0.261 133 N C -1.076 174.437 175.510 0.004 0.000 0.979 133 N CA -0.352 52.641 53.050 -0.096 0.000 0.930 133 N CB 1.877 40.356 38.487 -0.014 0.000 1.172 133 N HN 0.876 nan 8.380 nan 0.000 0.499 134 A N 0.891 123.672 122.820 -0.065 0.000 2.401 134 A HA 0.661 4.981 4.320 0.000 0.000 0.310 134 A C 0.745 178.368 177.584 0.066 0.000 1.075 134 A CA -0.481 51.616 52.037 0.099 0.000 0.746 134 A CB 1.030 20.000 19.000 -0.050 0.000 1.277 134 A HN 0.453 nan 8.150 nan 0.000 0.425 135 T N 1.252 115.869 114.554 0.106 0.000 2.925 135 T HA 0.071 4.421 4.350 0.000 0.000 0.245 135 T C 1.810 176.538 174.700 0.047 0.000 1.025 135 T CA 1.367 63.502 62.100 0.059 0.000 1.149 135 T CB -0.242 68.658 68.868 0.054 0.000 0.866 135 T HN 0.893 nan 8.240 nan 0.000 0.437 136 G N 0.673 109.511 108.800 0.063 0.000 2.848 136 G HA2 0.424 4.384 3.960 0.000 0.000 0.208 136 G HA3 0.424 4.384 3.960 0.000 0.000 0.208 136 G C 0.721 175.644 174.900 0.038 0.000 1.152 136 G CA 0.247 45.376 45.100 0.048 0.000 0.789 136 G HN 0.853 nan 8.290 nan 0.000 0.531 137 G N -1.172 107.647 108.800 0.031 0.000 2.690 137 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 137 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 137 G C -0.795 174.113 174.900 0.013 0.000 1.277 137 G CA -0.645 44.462 45.100 0.012 0.000 0.799 137 G HN 0.569 nan 8.290 nan 0.000 0.613 138 L N 1.825 123.042 121.223 -0.009 0.000 2.370 138 L HA 0.620 4.960 4.340 0.000 0.000 0.266 138 L C -1.826 175.040 176.870 -0.006 0.000 1.002 138 L CA -2.136 52.693 54.840 -0.019 0.000 0.818 138 L CB 2.691 44.705 42.059 -0.076 0.000 1.325 138 L HN 0.529 nan 8.230 nan 0.000 0.418 139 P HA 0.164 nan 4.420 nan 0.000 0.276 139 P C -0.843 176.455 177.300 -0.004 0.000 1.230 139 P CA -0.193 62.909 63.100 0.005 0.000 0.776 139 P CB 1.027 32.735 31.700 0.014 0.000 0.888 140 T N 0.153 114.706 114.554 -0.002 0.000 2.908 140 T HA 0.487 4.837 4.350 0.000 0.000 0.290 140 T C 0.008 174.705 174.700 -0.004 0.000 1.034 140 T CA -0.994 61.104 62.100 -0.002 0.000 1.010 140 T CB 1.060 69.930 68.868 0.002 0.000 1.068 140 T HN 0.168 nan 8.240 nan 0.000 0.481 141 I N 3.109 123.676 120.570 -0.005 0.000 2.556 141 I HA 0.339 4.509 4.170 0.000 0.000 0.284 141 I C -2.242 173.860 176.117 -0.025 0.000 1.114 141 I CA -2.088 59.203 61.300 -0.015 0.000 1.418 141 I CB 0.441 38.433 38.000 -0.013 0.000 1.394 141 I HN 0.519 nan 8.210 nan 0.000 0.552 142 P HA 0.261 nan 4.420 nan 0.000 0.267 142 P C -1.020 176.227 177.300 -0.089 0.000 1.205 142 P CA 0.295 63.365 63.100 -0.051 0.000 0.765 142 P CB 0.257 31.928 31.700 -0.050 0.000 0.828 143 I N 3.092 123.612 120.570 -0.083 0.000 2.447 143 I HA 0.272 4.442 4.170 0.000 0.000 0.287 143 I C -0.011 176.041 176.117 -0.108 0.000 1.023 143 I CA -0.654 60.569 61.300 -0.128 0.000 1.083 143 I CB 1.833 39.810 38.000 -0.039 0.000 1.245 143 I HN 0.194 nan 8.210 nan 0.000 0.434 144 N N 5.164 123.750 118.700 -0.190 0.000 2.609 144 N HA 0.365 5.105 4.740 0.000 0.000 0.234 144 N C 0.576 176.079 175.510 -0.011 0.000 1.001 144 N CA -0.270 52.723 53.050 -0.095 0.000 0.926 144 N CB 1.742 40.169 38.487 -0.100 0.000 1.130 144 N HN 0.727 nan 8.380 nan 0.000 0.510 145 A N 3.825 126.709 122.820 0.106 0.000 2.125 145 A HA -0.049 4.271 4.320 0.000 0.000 0.219 145 A C 1.825 179.531 177.584 0.204 0.000 1.156 145 A CA 1.005 53.190 52.037 0.247 0.000 0.671 145 A CB -0.027 19.062 19.000 0.148 0.000 0.794 145 A HN 0.687 nan 8.150 nan 0.000 0.459 146 R N -1.298 119.275 120.500 0.122 0.000 2.312 146 R HA 0.098 4.438 4.340 0.000 0.000 0.205 146 R C 0.445 176.803 176.300 0.098 0.000 0.904 146 R CA -0.225 55.930 56.100 0.092 0.000 1.052 146 R CB 0.068 30.401 30.300 0.055 0.000 1.014 146 R HN 0.274 nan 8.270 nan 0.000 0.503 147 R N 1.512 122.077 120.500 0.109 0.000 2.401 147 R HA 0.078 4.418 4.340 0.000 0.000 0.299 147 R C -0.844 175.533 176.300 0.129 0.000 1.064 147 R CA 0.179 56.325 56.100 0.077 0.000 1.000 147 R CB 0.597 30.885 30.300 -0.020 0.000 0.973 147 R HN -0.204 nan 8.270 nan 0.000 0.438 148 V N 8.919 128.843 119.914 0.016 0.000 2.333 148 V HA 0.339 4.459 4.120 0.000 0.000 0.274 148 V C -2.003 173.883 176.094 -0.346 0.000 1.028 148 V CA -2.001 60.228 62.300 -0.119 0.000 0.851 148 V CB 1.338 33.065 31.823 -0.161 0.000 1.000 148 V HN 0.831 nan 8.190 nan 0.000 0.456 149 P HA 0.284 nan 4.420 nan 0.000 0.271 149 P C -0.830 176.281 177.300 -0.315 0.000 1.216 149 P CA 0.086 63.097 63.100 -0.148 0.000 0.771 149 P CB 0.270 31.985 31.700 0.026 0.000 0.864 150 H N 0.800 119.896 119.070 0.044 0.000 2.569 150 H HA 0.436 4.992 4.556 0.000 0.000 0.357 150 H C 0.191 175.533 175.328 0.023 0.000 1.153 150 H CA -0.960 55.106 56.048 0.031 0.000 1.193 150 H CB 0.897 30.674 29.762 0.024 0.000 1.602 150 H HN 0.284 nan 8.280 nan 0.000 0.523 151 I N 2.066 122.725 120.570 0.148 0.000 2.668 151 I HA 0.067 4.238 4.170 0.000 0.000 0.285 151 I C 1.300 177.458 176.117 0.069 0.000 1.168 151 I CA 1.380 62.729 61.300 0.081 0.000 1.424 151 I CB 0.271 38.307 38.000 0.061 0.000 1.377 151 I HN 1.079 nan 8.210 nan 0.000 0.560 152 G N 3.784 112.609 108.800 0.041 0.000 2.232 152 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 152 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 152 G C 0.014 174.930 174.900 0.026 0.000 0.996 152 G CA -0.486 44.630 45.100 0.026 0.000 0.626 152 G HN 0.576 nan 8.290 nan 0.000 0.509 153 D N 1.172 121.599 120.400 0.045 0.000 2.493 153 D HA 0.368 5.008 4.640 0.000 0.000 0.240 153 D C 1.012 177.303 176.300 -0.015 0.000 1.142 153 D CA 0.109 54.129 54.000 0.034 0.000 0.872 153 D CB 1.455 42.288 40.800 0.054 0.000 1.173 153 D HN 0.224 nan 8.370 nan 0.000 0.467 154 V N 3.184 123.073 119.914 -0.042 0.000 2.585 154 V HA 0.173 4.293 4.120 0.000 0.000 0.296 154 V C 0.620 176.614 176.094 -0.165 0.000 1.035 154 V CA -0.071 62.148 62.300 -0.135 0.000 1.084 154 V CB 0.852 32.552 31.823 -0.205 0.000 0.953 154 V HN 0.372 nan 8.190 nan 0.000 0.483 155 V N 3.917 123.724 119.914 -0.180 0.000 2.962 155 V HA 0.719 4.839 4.120 0.000 0.000 0.313 155 V C -0.847 175.145 176.094 -0.170 0.000 1.099 155 V CA -1.002 61.211 62.300 -0.146 0.000 0.971 155 V CB 2.129 33.906 31.823 -0.077 0.000 1.028 155 V HN 0.587 nan 8.190 nan 0.000 0.430 156 L N 3.001 124.146 121.223 -0.131 0.000 2.341 156 L HA 0.880 5.221 4.340 0.000 0.000 0.278 156 L C 0.342 177.178 176.870 -0.056 0.000 1.005 156 L CA -0.772 54.008 54.840 -0.100 0.000 0.818 156 L CB 1.887 43.896 42.059 -0.084 0.000 1.259 156 L HN 0.981 nan 8.230 nan 0.000 0.418 157 A N 5.246 128.041 122.820 -0.042 0.000 2.290 157 A HA 0.802 5.122 4.320 0.000 0.000 0.310 157 A C -0.513 177.060 177.584 -0.018 0.000 1.202 157 A CA -0.357 51.665 52.037 -0.025 0.000 0.837 157 A CB 0.344 19.331 19.000 -0.023 0.000 1.139 157 A HN 0.666 nan 8.150 nan 0.000 0.509 158 I N 2.444 123.004 120.570 -0.016 0.000 2.418 158 I HA 0.671 4.841 4.170 0.000 0.000 0.287 158 I C 0.562 176.666 176.117 -0.021 0.000 1.008 158 I CA -0.212 61.080 61.300 -0.013 0.000 1.104 158 I CB 1.999 39.993 38.000 -0.010 0.000 1.264 158 I HN 0.822 nan 8.210 nan 0.000 0.438 159 G N 3.952 112.736 108.800 -0.026 0.000 2.561 159 G HA2 0.204 4.164 3.960 0.000 0.000 0.310 159 G HA3 0.204 4.164 3.960 0.000 0.000 0.310 159 G C -1.789 173.082 174.900 -0.049 0.000 1.292 159 G CA -0.512 44.560 45.100 -0.048 0.000 0.811 159 G HN 0.444 nan 8.290 nan 0.000 0.482 160 N N 1.593 120.243 118.700 -0.083 0.000 2.918 160 N HA 0.441 5.181 4.740 0.000 0.000 0.270 160 N C -2.589 172.865 175.510 -0.093 0.000 1.536 160 N CA -1.745 51.263 53.050 -0.070 0.000 0.877 160 N CB 1.510 39.943 38.487 -0.091 0.000 1.190 160 N HN 0.219 nan 8.380 nan 0.000 0.492 161 P HA 0.072 nan 4.420 nan 0.000 0.276 161 P C -0.460 176.857 177.300 0.028 0.000 1.235 161 P CA 0.253 63.285 63.100 -0.113 0.000 0.772 161 P CB 0.201 31.891 31.700 -0.016 0.000 0.871 162 Y N 0.750 121.079 120.300 0.049 0.000 3.978 162 Y HA -0.317 4.233 4.550 0.000 0.000 0.219 162 Y C 1.200 177.146 175.900 0.076 0.000 1.153 162 Y CA 0.945 59.104 58.100 0.098 0.000 1.718 162 Y CB -2.805 35.709 38.460 0.090 0.000 1.541 162 Y HN 0.471 nan 8.280 nan 0.000 0.640 163 N N -0.598 118.185 118.700 0.138 0.000 2.725 163 N HA -0.230 4.510 4.740 0.000 0.000 0.249 163 N C 0.412 176.000 175.510 0.131 0.000 1.103 163 N CA 1.270 54.401 53.050 0.136 0.000 0.707 163 N CB -1.134 37.457 38.487 0.172 0.000 1.043 163 N HN 0.708 nan 8.380 nan 0.000 0.553 164 L N -1.150 120.147 121.223 0.124 0.000 2.395 164 L HA 0.233 4.573 4.340 0.000 0.000 0.218 164 L C 1.520 178.437 176.870 0.078 0.000 1.130 164 L CA 0.786 55.687 54.840 0.102 0.000 0.826 164 L CB -0.362 41.762 42.059 0.108 0.000 0.941 164 L HN 0.519 nan 8.230 nan 0.000 0.451 165 G N -0.295 108.549 108.800 0.074 0.000 2.555 165 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 165 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 165 G C -0.731 174.194 174.900 0.042 0.000 1.275 165 G CA -0.814 44.323 45.100 0.062 0.000 0.871 165 G HN 0.041 nan 8.290 nan 0.000 0.603 166 Q N -0.192 119.628 119.800 0.033 0.000 2.283 166 Q HA 0.403 4.743 4.340 0.000 0.000 0.301 166 Q C -0.199 175.815 176.000 0.023 0.000 1.063 166 Q CA 0.992 56.806 55.803 0.019 0.000 0.952 166 Q CB 0.165 28.915 28.738 0.019 0.000 1.166 166 Q HN 0.581 nan 8.270 nan 0.000 0.381 167 T N 5.204 119.768 114.554 0.017 0.000 2.848 167 T HA 0.482 4.832 4.350 0.000 0.000 0.285 167 T C -0.678 174.031 174.700 0.015 0.000 0.995 167 T CA -0.646 61.468 62.100 0.023 0.000 0.970 167 T CB 0.754 69.640 68.868 0.031 0.000 0.976 167 T HN 0.414 nan 8.240 nan 0.000 0.441 168 I N 4.113 124.695 120.570 0.020 0.000 2.354 168 I HA 0.452 4.622 4.170 0.000 0.000 0.292 168 I C 0.746 176.872 176.117 0.015 0.000 0.989 168 I CA -0.714 60.595 61.300 0.015 0.000 1.188 168 I CB 0.965 38.980 38.000 0.025 0.000 1.342 168 I HN 0.713 nan 8.210 nan 0.000 0.457 169 T N 2.962 117.516 114.554 0.001 0.000 2.908 169 T HA 0.551 4.901 4.350 0.000 0.000 0.290 169 T C -0.537 174.144 174.700 -0.031 0.000 1.034 169 T CA -0.834 61.264 62.100 -0.004 0.000 1.010 169 T CB 2.994 71.861 68.868 -0.002 0.000 1.068 169 T HN 0.563 nan 8.240 nan 0.000 0.481 170 Q N 0.664 120.442 119.800 -0.036 0.000 2.353 170 Q HA 0.661 5.001 4.340 0.000 0.000 0.268 170 Q C -0.673 175.281 176.000 -0.076 0.000 1.045 170 Q CA -0.583 55.169 55.803 -0.086 0.000 0.811 170 Q CB 1.788 30.476 28.738 -0.085 0.000 1.305 170 Q HN 1.150 nan 8.270 nan 0.000 0.447 171 G N 2.552 111.290 108.800 -0.104 0.000 2.772 171 G HA2 0.637 4.597 3.960 0.000 0.000 0.284 171 G HA3 0.637 4.597 3.960 0.000 0.000 0.284 171 G C -1.090 173.754 174.900 -0.092 0.000 1.217 171 G CA -0.342 44.710 45.100 -0.080 0.000 0.831 171 G HN 0.722 nan 8.290 nan 0.000 0.523 172 I N -2.319 118.210 120.570 -0.068 0.000 3.145 172 I HA 0.667 4.837 4.170 0.000 0.000 0.313 172 I C -0.733 175.359 176.117 -0.041 0.000 1.122 172 I CA -1.486 59.782 61.300 -0.054 0.000 0.987 172 I CB 2.285 40.265 38.000 -0.034 0.000 1.236 172 I HN 0.374 nan 8.210 nan 0.000 0.453 173 I N 2.472 123.031 120.570 -0.019 0.000 2.436 173 I HA 0.088 4.258 4.170 0.000 0.000 0.289 173 I C 0.824 176.939 176.117 -0.004 0.000 1.083 173 I CA 0.330 61.628 61.300 -0.003 0.000 1.372 173 I CB 1.193 39.207 38.000 0.023 0.000 1.408 173 I HN 0.676 nan 8.210 nan 0.000 0.516 174 S N 4.776 120.463 115.700 -0.021 0.000 2.458 174 S HA 0.329 4.799 4.470 0.000 0.000 0.223 174 S C 0.528 175.126 174.600 -0.003 0.000 1.019 174 S CA 0.320 58.504 58.200 -0.028 0.000 0.937 174 S CB 0.291 63.449 63.200 -0.070 0.000 0.788 174 S HN 0.826 nan 8.310 nan 0.000 0.511 175 A N 0.612 123.445 122.820 0.021 0.000 2.567 175 A HA 0.589 4.909 4.320 0.000 0.000 0.291 175 A C -0.628 177.004 177.584 0.079 0.000 1.048 175 A CA -0.664 51.403 52.037 0.050 0.000 0.661 175 A CB 0.480 19.515 19.000 0.057 0.000 1.288 175 A HN 0.200 nan 8.150 nan 0.000 0.424 176 T N -1.918 112.684 114.554 0.081 0.000 2.916 176 T HA 0.717 5.067 4.350 0.000 0.000 0.292 176 T C 0.717 175.470 174.700 0.087 0.000 1.064 176 T CA 0.156 62.308 62.100 0.086 0.000 1.011 176 T CB 1.332 70.231 68.868 0.052 0.000 1.152 176 T HN 2.653 nan 8.240 nan 0.000 0.510 177 G N 1.957 110.806 108.800 0.082 0.000 2.351 177 G HA2 -0.160 3.800 3.960 0.000 0.000 0.297 177 G HA3 -0.160 3.800 3.960 0.000 0.000 0.297 177 G C -0.158 174.798 174.900 0.093 0.000 1.054 177 G CA -0.429 44.707 45.100 0.060 0.000 1.123 177 G HN 0.768 nan 8.290 nan 0.000 0.512 178 R N -0.284 120.317 120.500 0.168 0.000 2.664 178 R HA 0.600 4.940 4.340 0.000 0.000 0.286 178 R C 1.526 177.941 176.300 0.192 0.000 0.967 178 R CA -0.654 55.561 56.100 0.192 0.000 0.933 178 R CB 1.091 31.572 30.300 0.302 0.000 1.146 178 R HN 0.587 nan 8.270 nan 0.000 0.468 179 I N -2.099 118.525 120.570 0.090 0.000 3.968 179 I HA 0.321 4.491 4.170 0.000 0.000 0.328 179 I C 0.957 177.028 176.117 -0.076 0.000 1.290 179 I CA -0.229 61.108 61.300 0.063 0.000 1.163 179 I CB 0.421 38.439 38.000 0.029 0.000 1.024 179 I HN 0.445 nan 8.210 nan 0.000 0.413 188 N N 0.606 119.129 118.700 -0.296 0.000 2.392 188 N HA 0.687 5.428 4.740 0.000 0.000 0.283 188 N C -1.876 173.427 175.510 -0.346 0.000 1.003 188 N CA -0.050 52.876 53.050 -0.207 0.000 0.892 188 N CB 0.835 39.230 38.487 -0.152 0.000 1.193 188 N HN 0.242 nan 8.380 nan 0.000 0.487 189 F N 2.401 122.369 119.950 0.030 0.000 2.556 189 F HA 0.433 4.960 4.527 0.000 0.000 0.314 189 F C -0.413 175.471 175.800 0.140 0.000 1.106 189 F CA -0.729 57.330 58.000 0.097 0.000 0.911 189 F CB 1.420 40.497 39.000 0.128 0.000 1.190 189 F HN 0.182 nan 8.300 nan 0.000 0.448 190 L N 3.330 124.766 121.223 0.354 0.000 2.360 190 L HA 0.302 4.642 4.340 0.000 0.000 0.276 190 L C 0.057 177.078 176.870 0.252 0.000 1.121 190 L CA -0.158 54.825 54.840 0.239 0.000 0.845 190 L CB 0.930 43.087 42.059 0.164 0.000 1.143 190 L HN 0.602 nan 8.230 nan 0.000 0.452 191 Q N 2.122 122.010 119.800 0.147 0.000 2.230 191 Q HA 0.425 4.765 4.340 0.000 0.000 0.253 191 Q C -0.742 175.198 176.000 -0.099 0.000 0.919 191 Q CA -0.258 55.512 55.803 -0.055 0.000 0.908 191 Q CB 1.895 30.595 28.738 -0.062 0.000 1.245 191 Q HN 0.622 nan 8.270 nan 0.000 0.437 192 T N 0.799 115.238 114.554 -0.191 0.000 2.900 192 T HA 0.205 4.555 4.350 0.000 0.000 0.303 192 T C -0.772 173.834 174.700 -0.157 0.000 1.142 192 T CA -0.639 61.384 62.100 -0.129 0.000 1.007 192 T CB 1.025 69.847 68.868 -0.077 0.000 1.156 192 T HN 0.761 nan 8.240 nan 0.000 0.490 193 D N 1.551 121.885 120.400 -0.110 0.000 2.368 193 D HA 0.267 4.907 4.640 0.000 0.000 0.218 193 D C 0.724 176.982 176.300 -0.069 0.000 1.112 193 D CA -0.308 53.635 54.000 -0.095 0.000 0.834 193 D CB -0.152 40.601 40.800 -0.078 0.000 0.953 193 D HN 0.606 nan 8.370 nan 0.000 0.505 194 A N 0.603 123.382 122.820 -0.068 0.000 2.491 194 A HA 0.295 4.615 4.320 0.000 0.000 0.261 194 A C 0.608 178.168 177.584 -0.041 0.000 1.101 194 A CA -0.270 51.735 52.037 -0.053 0.000 0.772 194 A CB 0.027 18.994 19.000 -0.056 0.000 1.043 194 A HN 0.142 nan 8.150 nan 0.000 0.501 195 S N 2.222 117.908 115.700 -0.023 0.000 2.546 195 S HA 0.185 4.655 4.470 0.000 0.000 0.290 195 S C 0.089 174.688 174.600 -0.003 0.000 1.262 195 S CA 0.322 58.519 58.200 -0.006 0.000 1.083 195 S CB -0.276 62.932 63.200 0.014 0.000 0.859 195 S HN 0.472 nan 8.310 nan 0.000 0.495 196 I N 4.699 125.267 120.570 -0.003 0.000 2.436 196 I HA 0.442 4.612 4.170 0.000 0.000 0.289 196 I C 0.153 176.274 176.117 0.007 0.000 1.010 196 I CA -0.514 60.783 61.300 -0.006 0.000 1.098 196 I CB 1.646 39.637 38.000 -0.016 0.000 1.266 196 I HN 0.560 nan 8.210 nan 0.000 0.434 197 N N 2.571 121.259 118.700 -0.020 0.000 2.629 197 N HA 0.219 4.959 4.740 0.000 0.000 0.279 197 N C -0.761 174.646 175.510 -0.171 0.000 1.344 197 N CA -0.759 52.260 53.050 -0.052 0.000 0.789 197 N CB 1.381 39.867 38.487 -0.002 0.000 1.508 197 N HN 0.523 nan 8.380 nan 0.000 0.516 198 H N -0.384 118.453 119.070 -0.388 0.000 3.157 198 H HA 0.205 4.761 4.556 0.000 0.000 0.299 198 H C 1.205 176.275 175.328 -0.430 0.000 0.961 198 H CA 2.154 57.971 56.048 -0.384 0.000 1.428 198 H CB -0.306 29.216 29.762 -0.401 0.000 1.459 198 H HN 0.847 nan 8.280 nan 0.000 0.566 199 G N 3.216 111.584 108.800 -0.720 0.000 2.253 199 G HA2 -0.284 3.676 3.960 0.000 0.000 0.209 199 G HA3 -0.284 3.676 3.960 0.000 0.000 0.209 199 G C 0.389 175.117 174.900 -0.286 0.000 0.997 199 G CA 0.037 44.827 45.100 -0.517 0.000 0.640 199 G HN 0.735 nan 8.290 nan 0.000 0.496 203 G N 0.215 109.002 108.800 -0.022 0.000 2.563 203 G HA2 0.680 4.640 3.960 0.000 0.000 0.283 203 G HA3 0.680 4.640 3.960 0.000 0.000 0.283 203 G C 0.142 175.045 174.900 0.004 0.000 1.309 203 G CA 0.339 45.428 45.100 -0.020 0.000 1.022 203 G HN 1.016 nan 8.290 nan 0.000 0.501 204 A N -1.001 121.818 122.820 -0.001 0.000 2.306 204 A HA 0.640 4.960 4.320 0.000 0.000 0.314 204 A C -0.877 176.709 177.584 0.003 0.000 1.164 204 A CA -0.440 51.601 52.037 0.006 0.000 0.822 204 A CB 1.344 20.342 19.000 -0.004 0.000 1.130 204 A HN 0.725 nan 8.150 nan 0.000 0.496 205 L N 3.649 124.880 121.223 0.013 0.000 2.298 205 L HA 0.646 4.986 4.340 0.000 0.000 0.284 205 L C -0.266 176.594 176.870 -0.017 0.000 1.013 205 L CA -0.291 54.550 54.840 0.001 0.000 0.824 205 L CB 1.553 43.626 42.059 0.024 0.000 1.221 205 L HN 0.734 nan 8.230 nan 0.000 0.418 206 V N 2.210 122.100 119.914 -0.039 0.000 2.960 206 V HA 0.756 4.876 4.120 0.000 0.000 0.315 206 V C -0.255 175.798 176.094 -0.069 0.000 1.087 206 V CA -0.807 61.457 62.300 -0.060 0.000 0.982 206 V CB 1.748 33.539 31.823 -0.054 0.000 1.039 206 V HN 0.882 nan 8.190 nan 0.000 0.437 207 N N 1.302 119.959 118.700 -0.073 0.000 2.366 207 N HA 0.218 4.958 4.740 0.000 0.000 0.277 207 N C 1.221 176.702 175.510 -0.048 0.000 1.275 207 N CA 0.063 53.075 53.050 -0.064 0.000 0.964 207 N CB 0.277 38.736 38.487 -0.045 0.000 1.167 207 N HN 0.977 nan 8.380 nan 0.000 0.568 208 S N -1.323 114.364 115.700 -0.022 0.000 2.507 208 S HA -0.031 4.439 4.470 0.000 0.000 0.235 208 S C 1.297 175.943 174.600 0.077 0.000 0.988 208 S CA 0.388 58.629 58.200 0.068 0.000 0.944 208 S CB -0.751 62.549 63.200 0.167 0.000 0.762 208 S HN 0.527 nan 8.310 nan 0.000 0.526 209 L N 0.335 121.574 121.223 0.026 0.000 2.607 209 L HA 0.385 4.725 4.340 0.000 0.000 0.228 209 L C 1.879 178.746 176.870 -0.004 0.000 1.123 209 L CA 0.314 55.163 54.840 0.014 0.000 0.890 209 L CB -0.441 41.617 42.059 -0.000 0.000 1.103 209 L HN 0.548 nan 8.230 nan 0.000 0.468 210 G N 0.468 109.260 108.800 -0.014 0.000 2.176 210 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 210 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 210 G C 0.047 174.911 174.900 -0.060 0.000 0.979 210 G CA -0.200 44.884 45.100 -0.026 0.000 0.641 210 G HN 0.457 nan 8.290 nan 0.000 0.530 211 E N -0.073 120.075 120.200 -0.088 0.000 2.316 211 E HA 0.470 4.820 4.350 0.000 0.000 0.275 211 E C 0.365 176.841 176.600 -0.207 0.000 1.029 211 E CA -0.841 55.464 56.400 -0.157 0.000 0.871 211 E CB 1.470 31.058 29.700 -0.187 0.000 1.022 211 E HN 0.232 nan 8.360 nan 0.000 0.418 212 L N 3.906 124.977 121.223 -0.253 0.000 2.534 212 L HA -0.059 4.282 4.340 0.000 0.000 0.271 212 L C 0.473 177.123 176.870 -0.366 0.000 1.178 212 L CA 0.681 55.385 54.840 -0.227 0.000 0.907 212 L CB 0.357 42.330 42.059 -0.144 0.000 1.164 212 L HN 0.734 nan 8.230 nan 0.000 0.482 213 M N 3.422 122.950 119.600 -0.119 0.000 2.657 213 M HA 0.411 4.891 4.480 0.000 0.000 0.262 213 M C 0.812 177.260 176.300 0.247 0.000 1.213 213 M CA 0.757 56.085 55.300 0.046 0.000 1.182 213 M CB -0.428 32.191 32.600 0.031 0.000 1.303 213 M HN 0.695 nan 8.290 nan 0.000 0.501 214 G N -0.016 108.876 108.800 0.152 0.000 2.495 214 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 214 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 214 G C -1.664 173.306 174.900 0.117 0.000 1.397 214 G CA -0.628 44.571 45.100 0.165 0.000 0.790 214 G HN -0.018 nan 8.290 nan 0.000 0.486 215 I N 1.922 122.566 120.570 0.122 0.000 2.355 215 I HA 0.296 4.466 4.170 0.000 0.000 0.288 215 I C -0.488 175.708 176.117 0.132 0.000 0.999 215 I CA -1.386 59.975 61.300 0.102 0.000 1.163 215 I CB 0.968 39.022 38.000 0.090 0.000 1.316 215 I HN 0.290 nan 8.210 nan 0.000 0.454 216 N N 4.775 123.534 118.700 0.097 0.000 2.447 216 N HA 0.148 4.888 4.740 0.000 0.000 0.263 216 N C 0.771 176.359 175.510 0.129 0.000 1.226 216 N CA 0.356 53.468 53.050 0.102 0.000 0.906 216 N CB 1.287 39.803 38.487 0.048 0.000 1.060 216 N HN 0.573 nan 8.380 nan 0.000 0.468 217 T N 0.984 115.640 114.554 0.170 0.000 3.250 217 T HA 0.281 4.631 4.350 0.000 0.000 0.265 217 T C 0.491 175.270 174.700 0.132 0.000 0.973 217 T CA 0.163 62.385 62.100 0.204 0.000 1.040 217 T CB 0.567 69.632 68.868 0.327 0.000 1.167 217 T HN 0.226 nan 8.240 nan 0.000 0.471 218 L N 0.612 121.886 121.223 0.086 0.000 2.371 218 L HA 0.757 5.097 4.340 0.000 0.000 0.262 218 L C -0.928 176.021 176.870 0.131 0.000 1.006 218 L CA -0.787 54.090 54.840 0.063 0.000 0.818 218 L CB 2.443 44.467 42.059 -0.059 0.000 1.354 218 L HN 0.027 nan 8.230 nan 0.000 0.415 219 S N 0.723 116.491 115.700 0.114 0.000 2.532 219 S HA 0.534 5.005 4.470 0.000 0.000 0.299 219 S C -0.911 173.790 174.600 0.168 0.000 1.105 219 S CA -0.494 57.773 58.200 0.111 0.000 1.018 219 S CB 0.800 64.037 63.200 0.062 0.000 1.021 219 S HN 0.365 nan 8.310 nan 0.000 0.483 220 F N 4.042 124.040 119.950 0.080 0.000 2.518 220 F HA 0.349 4.876 4.527 0.000 0.000 0.359 220 F C 0.625 176.454 175.800 0.049 0.000 1.118 220 F CA 1.076 59.142 58.000 0.111 0.000 1.287 220 F CB 0.438 39.507 39.000 0.114 0.000 1.132 220 F HN 0.568 nan 8.300 nan 0.000 0.587 228 T N 2.317 116.908 114.554 0.062 0.000 3.042 228 T HA 0.555 4.905 4.350 0.000 0.000 0.356 228 T C -2.465 172.282 174.700 0.079 0.000 1.233 228 T CA -1.347 60.791 62.100 0.064 0.000 1.038 228 T CB 0.090 68.984 68.868 0.043 0.000 1.089 228 T HN 0.011 nan 8.240 nan 0.000 0.531 229 P HA 0.341 nan 4.420 nan 0.000 0.275 229 P C -0.653 176.693 177.300 0.077 0.000 1.227 229 P CA -0.330 62.848 63.100 0.131 0.000 0.781 229 P CB 0.628 32.518 31.700 0.316 0.000 0.906 230 E N 0.976 121.193 120.200 0.028 0.000 2.210 230 E HA 0.437 4.787 4.350 0.000 0.000 0.266 230 E C 0.199 176.783 176.600 -0.026 0.000 0.883 230 E CA -0.660 55.745 56.400 0.009 0.000 0.761 230 E CB 0.932 30.635 29.700 0.005 0.000 1.156 230 E HN 0.698 nan 8.360 nan 0.000 0.412 231 G N 4.511 113.292 108.800 -0.031 0.000 2.221 231 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 231 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 231 G C -0.052 174.774 174.900 -0.124 0.000 1.041 231 G CA 0.473 45.534 45.100 -0.066 0.000 0.807 231 G HN 0.499 nan 8.290 nan 0.000 0.502 232 I N 0.838 121.325 120.570 -0.138 0.000 2.420 232 I HA 0.609 4.779 4.170 0.000 0.000 0.282 232 I C 0.701 176.609 176.117 -0.349 0.000 1.019 232 I CA -0.339 60.796 61.300 -0.275 0.000 1.130 232 I CB 1.553 39.390 38.000 -0.272 0.000 1.262 232 I HN 0.213 nan 8.210 nan 0.000 0.454 233 G N 5.131 113.606 108.800 -0.541 0.000 2.619 233 G HA2 0.805 4.765 3.960 0.000 0.000 0.296 233 G HA3 0.805 4.765 3.960 0.000 0.000 0.296 233 G C -1.524 172.944 174.900 -0.720 0.000 1.334 233 G CA -0.386 44.438 45.100 -0.460 0.000 0.934 233 G HN 0.252 nan 8.290 nan 0.000 0.476 234 F N 0.066 119.964 119.950 -0.087 0.000 2.565 234 F HA 0.781 5.308 4.527 0.000 0.000 0.313 234 F C 0.402 176.219 175.800 0.028 0.000 1.091 234 F CA -0.803 57.120 58.000 -0.127 0.000 0.915 234 F CB 2.819 41.475 39.000 -0.573 0.000 1.208 234 F HN 0.698 nan 8.300 nan 0.000 0.453 235 A N 2.995 126.062 122.820 0.411 0.000 2.414 235 A HA 0.772 5.092 4.320 0.000 0.000 0.306 235 A C -1.005 176.863 177.584 0.474 0.000 1.054 235 A CA -0.731 51.529 52.037 0.373 0.000 0.724 235 A CB 1.024 20.146 19.000 0.203 0.000 1.267 235 A HN 0.613 nan 8.150 nan 0.000 0.418 236 I N 3.370 124.129 120.570 0.315 0.000 2.517 236 I HA 0.179 4.349 4.170 0.000 0.000 0.285 236 I C -1.971 174.187 176.117 0.069 0.000 1.106 236 I CA -1.543 59.797 61.300 0.067 0.000 1.402 236 I CB 0.286 38.287 38.000 0.002 0.000 1.399 236 I HN 0.388 nan 8.210 nan 0.000 0.535 237 P HA -0.045 nan 4.420 nan 0.000 0.266 237 P C 0.812 178.099 177.300 -0.022 0.000 1.195 237 P CA -0.023 63.085 63.100 0.013 0.000 0.768 237 P CB 0.262 31.912 31.700 -0.085 0.000 0.838 238 F N 2.100 122.042 119.950 -0.014 0.000 2.202 238 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 238 F C 1.833 177.617 175.800 -0.026 0.000 1.082 238 F CA 1.111 59.101 58.000 -0.016 0.000 1.313 238 F CB -1.466 37.526 39.000 -0.014 0.000 1.024 238 F HN 0.147 nan 8.300 nan 0.000 0.495 239 Q N 1.102 120.384 119.800 -0.864 0.000 2.020 239 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 239 Q C 2.202 178.041 176.000 -0.269 0.000 0.982 239 Q CA 1.953 57.393 55.803 -0.606 0.000 0.838 239 Q CB -0.798 27.562 28.738 -0.629 0.000 0.899 239 Q HN 0.547 nan 8.270 nan 0.000 0.423 240 L N 0.266 121.353 121.223 -0.227 0.000 2.093 240 L HA -0.023 4.317 4.340 0.000 0.000 0.208 240 L C 2.026 178.837 176.870 -0.098 0.000 1.085 240 L CA 1.818 56.569 54.840 -0.149 0.000 0.755 240 L CB -0.860 41.105 42.059 -0.157 0.000 0.904 240 L HN 0.201 nan 8.230 nan 0.000 0.435 241 A N -1.299 121.480 122.820 -0.068 0.000 1.883 241 A HA -0.227 4.093 4.320 0.000 0.000 0.217 241 A C 2.255 179.833 177.584 -0.010 0.000 1.186 241 A CA 2.425 54.452 52.037 -0.016 0.000 0.624 241 A CB -1.267 17.755 19.000 0.037 0.000 0.822 241 A HN 0.508 nan 8.150 nan 0.000 0.444 242 T N -0.102 114.449 114.554 -0.004 0.000 2.788 242 T HA -0.121 4.229 4.350 0.000 0.000 0.268 242 T C 1.908 176.587 174.700 -0.036 0.000 1.044 242 T CA 1.646 63.744 62.100 -0.002 0.000 1.139 242 T CB -0.155 68.729 68.868 0.026 0.000 0.867 242 T HN 0.521 nan 8.240 nan 0.000 0.454 243 K N 0.427 120.794 120.400 -0.056 0.000 2.062 243 K HA 0.053 4.373 4.320 0.000 0.000 0.205 243 K C 2.247 178.813 176.600 -0.057 0.000 1.051 243 K CA 0.812 57.062 56.287 -0.061 0.000 0.941 243 K CB -0.156 32.300 32.500 -0.074 0.000 0.719 243 K HN 0.233 nan 8.250 nan 0.000 0.440 244 I N 1.504 122.042 120.570 -0.055 0.000 2.226 244 I HA -0.281 3.889 4.170 0.000 0.000 0.245 244 I C 2.482 178.573 176.117 -0.044 0.000 1.100 244 I CA 1.360 62.632 61.300 -0.047 0.000 1.374 244 I CB -0.812 37.163 38.000 -0.042 0.000 1.057 244 I HN 0.319 nan 8.210 nan 0.000 0.413 245 M N 0.786 120.361 119.600 -0.042 0.000 2.080 245 M HA -0.262 4.218 4.480 0.000 0.000 0.260 245 M C 1.703 177.947 176.300 -0.092 0.000 1.068 245 M CA 2.027 57.296 55.300 -0.052 0.000 1.109 245 M CB -0.269 32.308 32.600 -0.038 0.000 1.342 245 M HN 0.134 nan 8.290 nan 0.000 0.405 246 D N 0.279 120.625 120.400 -0.089 0.000 2.144 246 D HA -0.178 4.462 4.640 0.000 0.000 0.199 246 D C 1.864 178.108 176.300 -0.093 0.000 0.984 246 D CA 1.106 55.042 54.000 -0.107 0.000 0.834 246 D CB -0.377 40.374 40.800 -0.082 0.000 0.955 246 D HN 0.464 nan 8.370 nan 0.000 0.465 247 K N 0.659 121.017 120.400 -0.069 0.000 2.025 247 K HA -0.056 4.264 4.320 0.000 0.000 0.207 247 K C 2.252 178.821 176.600 -0.052 0.000 1.049 247 K CA 0.538 56.791 56.287 -0.055 0.000 0.933 247 K CB -0.152 32.321 32.500 -0.045 0.000 0.714 247 K HN 0.113 nan 8.250 nan 0.000 0.438 248 L N 0.944 122.137 121.223 -0.050 0.000 2.131 248 L HA -0.162 4.179 4.340 0.000 0.000 0.210 248 L C 2.376 179.220 176.870 -0.043 0.000 1.092 248 L CA 0.831 55.650 54.840 -0.035 0.000 0.759 248 L CB -0.265 41.782 42.059 -0.019 0.000 0.903 248 L HN 0.212 nan 8.230 nan 0.000 0.435 249 I N -0.004 120.507 120.570 -0.098 0.000 2.202 249 I HA -0.276 3.894 4.170 0.000 0.000 0.242 249 I C 2.813 178.878 176.117 -0.086 0.000 1.091 249 I CA 1.395 62.606 61.300 -0.148 0.000 1.368 249 I CB -0.240 37.529 38.000 -0.385 0.000 1.058 249 I HN 0.321 nan 8.210 nan 0.000 0.410 250 R N 0.365 120.817 120.500 -0.080 0.000 2.119 250 R HA 0.044 4.384 4.340 0.000 0.000 0.222 250 R C 0.283 176.567 176.300 -0.028 0.000 1.088 250 R CA 0.605 56.675 56.100 -0.050 0.000 0.984 250 R CB -0.430 29.840 30.300 -0.051 0.000 0.884 250 R HN 0.184 nan 8.270 nan 0.000 0.447 251 D N 0.000 120.384 120.400 -0.027 0.000 6.856 251 D HA 0.000 4.640 4.640 0.000 0.000 0.175 251 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 251 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683