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 3crr_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPPAIFLMG PTAAGKTDLA MALADALPCE LISVDSALIY RGMDIGTAKP DATA SEQUENCE SRELLARYPH RLIDIRDPAE SYSAAEFRAD ALAAMAKATA RGRIPLLVGG DATA SEQUENCE TMLYYKALLE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXLPYT DATA SEQUENCE VAQLAIAPEQ RQVLHARIAQ RFRQMLEQGF IAEVEALHAR SDLHAGLPSI DATA SEQUENCE RAVGYRQVWD YLDGKLSYAE MTERGIIATR QLAKRQFTWL RSWSHLHWMD DATA SEQUENCE SLAGDNLPRA LRYLKTVSIL A 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.554 174.600 -0.077 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 3 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 4 L N 2.707 123.881 121.223 -0.081 0.000 2.295 4 L HA 0.600 4.940 4.340 -0.000 0.000 0.285 4 L C -2.019 174.797 176.870 -0.090 0.000 1.035 4 L CA -2.132 52.638 54.840 -0.117 0.000 0.806 4 L CB 1.452 43.447 42.059 -0.108 0.000 1.214 4 L HN 0.541 nan 8.230 nan 0.000 0.426 5 P HA 0.143 nan 4.420 nan 0.000 0.269 5 P C -2.651 174.715 177.300 0.111 0.000 1.215 5 P CA -1.157 61.934 63.100 -0.016 0.000 0.780 5 P CB 0.004 31.687 31.700 -0.029 0.000 0.898 6 P HA 0.301 nan 4.420 nan 0.000 0.274 6 P C -0.998 176.393 177.300 0.151 0.000 1.237 6 P CA -0.056 63.104 63.100 0.099 0.000 0.793 6 P CB 0.785 32.508 31.700 0.040 0.000 0.977 7 A N 2.240 125.104 122.820 0.073 0.000 2.589 7 A HA 0.705 5.025 4.320 -0.000 0.000 0.296 7 A C -1.202 176.391 177.584 0.015 0.000 1.062 7 A CA -0.636 51.419 52.037 0.029 0.000 0.686 7 A CB 1.013 19.981 19.000 -0.054 0.000 1.282 7 A HN 0.413 nan 8.150 nan 0.000 0.404 8 I N 1.332 121.964 120.570 0.103 0.000 2.545 8 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 8 I C -1.388 174.974 176.117 0.408 0.000 1.040 8 I CA -0.472 60.917 61.300 0.150 0.000 1.068 8 I CB 1.895 39.962 38.000 0.112 0.000 1.251 8 I HN 0.482 nan 8.210 nan 0.000 0.424 9 F N 6.137 126.122 119.950 0.059 0.000 2.444 9 F HA 0.491 5.018 4.527 -0.000 0.000 0.342 9 F C -0.221 175.557 175.800 -0.037 0.000 1.121 9 F CA -1.146 56.886 58.000 0.052 0.000 0.997 9 F CB 1.674 40.660 39.000 -0.023 0.000 1.130 9 F HN 0.207 nan 8.300 nan 0.000 0.454 10 L N 6.938 128.242 121.223 0.136 0.000 2.366 10 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 10 L C -0.661 176.177 176.870 -0.053 0.000 1.010 10 L CA -0.251 54.597 54.840 0.013 0.000 0.879 10 L CB 0.600 42.678 42.059 0.032 0.000 1.228 10 L HN 0.713 nan 8.230 nan 0.000 0.439 11 M N 2.735 122.204 119.600 -0.218 0.000 2.852 11 M HA 1.008 5.488 4.480 -0.000 0.000 0.301 11 M C -0.112 176.015 176.300 -0.288 0.000 1.229 11 M CA -0.587 54.544 55.300 -0.282 0.000 0.832 11 M CB 2.197 34.442 32.600 -0.591 0.000 1.726 11 M HN 0.406 nan 8.290 nan 0.000 0.497 12 G N -0.146 108.487 108.800 -0.278 0.000 2.350 12 G HA2 0.328 4.288 3.960 -0.000 0.000 0.304 12 G HA3 0.328 4.288 3.960 -0.000 0.000 0.304 12 G C -3.542 171.211 174.900 -0.243 0.000 1.421 12 G CA -0.968 43.990 45.100 -0.237 0.000 0.934 12 G HN 0.621 nan 8.290 nan 0.000 0.632 13 P HA 0.310 nan 4.420 nan 0.000 0.272 13 P C 0.426 177.618 177.300 -0.180 0.000 1.240 13 P CA 0.146 63.029 63.100 -0.361 0.000 0.791 13 P CB 0.810 32.090 31.700 -0.701 0.000 0.978 14 T N 0.133 114.608 114.554 -0.131 0.000 2.928 14 T HA 0.302 4.652 4.350 -0.000 0.000 0.305 14 T C 1.046 175.733 174.700 -0.022 0.000 1.035 14 T CA 1.063 63.123 62.100 -0.066 0.000 1.145 14 T CB -1.113 67.731 68.868 -0.040 0.000 0.963 14 T HN 0.634 nan 8.240 nan 0.000 0.545 15 A N 2.915 125.727 122.820 -0.013 0.000 3.384 15 A HA -0.141 4.179 4.320 -0.000 0.000 0.260 15 A C 1.736 179.331 177.584 0.018 0.000 1.168 15 A CA 1.366 53.410 52.037 0.011 0.000 1.253 15 A CB -2.310 16.714 19.000 0.041 0.000 1.122 15 A HN 1.681 nan 8.150 nan 0.000 0.934 16 A N -0.841 121.981 122.820 0.003 0.000 2.119 16 A HA 0.464 4.784 4.320 -0.000 0.000 0.217 16 A C 2.533 180.127 177.584 0.017 0.000 1.153 16 A CA 2.009 54.059 52.037 0.022 0.000 0.692 16 A CB -0.689 18.317 19.000 0.011 0.000 0.799 16 A HN 2.766 nan 8.150 nan 0.000 0.458 17 G N -0.909 107.891 108.800 -0.000 0.000 2.141 17 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 17 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 17 G C 0.677 175.570 174.900 -0.012 0.000 1.012 17 G CA 0.524 45.622 45.100 -0.004 0.000 0.696 17 G HN 0.476 nan 8.290 nan 0.000 0.508 18 K N -0.433 119.955 120.400 -0.021 0.000 2.002 18 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 18 K C 2.577 179.168 176.600 -0.015 0.000 1.048 18 K CA 1.885 58.158 56.287 -0.023 0.000 0.930 18 K CB -0.319 32.161 32.500 -0.033 0.000 0.714 18 K HN 0.318 nan 8.250 nan 0.000 0.438 19 T N 1.287 115.834 114.554 -0.012 0.000 2.759 19 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 19 T C 1.490 176.164 174.700 -0.043 0.000 1.042 19 T CA 1.768 63.867 62.100 -0.001 0.000 1.140 19 T CB -0.349 68.509 68.868 -0.016 0.000 0.864 19 T HN 0.277 nan 8.240 nan 0.000 0.455 20 D N 0.933 121.306 120.400 -0.045 0.000 2.084 20 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 20 D C 1.977 178.234 176.300 -0.072 0.000 0.990 20 D CA 0.737 54.701 54.000 -0.060 0.000 0.826 20 D CB -0.404 40.377 40.800 -0.032 0.000 0.971 20 D HN 0.235 nan 8.370 nan 0.000 0.453 21 L N 0.265 121.462 121.223 -0.043 0.000 2.141 21 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 21 L C 2.117 178.958 176.870 -0.049 0.000 1.094 21 L CA 1.837 56.657 54.840 -0.033 0.000 0.763 21 L CB -0.919 41.134 42.059 -0.009 0.000 0.908 21 L HN 0.063 nan 8.230 nan 0.000 0.437 22 A N -0.512 122.274 122.820 -0.056 0.000 1.877 22 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 22 A C 2.276 179.780 177.584 -0.134 0.000 1.186 22 A CA 2.167 54.166 52.037 -0.063 0.000 0.620 22 A CB -0.554 18.424 19.000 -0.037 0.000 0.822 22 A HN 0.510 nan 8.150 nan 0.000 0.443 23 M N -0.532 118.915 119.600 -0.255 0.000 2.159 23 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 23 M C 2.475 178.575 176.300 -0.333 0.000 1.063 23 M CA 1.341 56.284 55.300 -0.595 0.000 1.110 23 M CB -0.364 31.666 32.600 -0.950 0.000 1.374 23 M HN 0.497 nan 8.290 nan 0.000 0.411 24 A N 0.446 123.167 122.820 -0.166 0.000 1.873 24 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 24 A C 2.078 179.656 177.584 -0.010 0.000 1.186 24 A CA 1.328 53.333 52.037 -0.053 0.000 0.616 24 A CB -0.902 18.080 19.000 -0.029 0.000 0.823 24 A HN 0.444 nan 8.150 nan 0.000 0.442 25 L N -0.671 120.542 121.223 -0.016 0.000 2.131 25 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 25 L C 2.978 179.864 176.870 0.026 0.000 1.092 25 L CA 0.903 55.748 54.840 0.009 0.000 0.759 25 L CB -0.458 41.606 42.059 0.008 0.000 0.903 25 L HN 0.445 nan 8.230 nan 0.000 0.435 26 A N -0.722 122.113 122.820 0.025 0.000 2.070 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 26 A C 1.729 179.391 177.584 0.131 0.000 1.159 26 A CA 1.641 53.729 52.037 0.085 0.000 0.656 26 A CB -0.307 18.779 19.000 0.144 0.000 0.800 26 A HN 0.363 nan 8.150 nan 0.000 0.453 27 D N -1.027 119.449 120.400 0.126 0.000 2.350 27 D HA 0.274 4.914 4.640 -0.000 0.000 0.213 27 D C 1.660 178.001 176.300 0.069 0.000 1.031 27 D CA 0.935 55.008 54.000 0.120 0.000 0.861 27 D CB 0.401 41.285 40.800 0.140 0.000 0.926 27 D HN 0.457 nan 8.370 nan 0.000 0.520 28 A N -0.181 122.671 122.820 0.053 0.000 2.085 28 A HA 0.305 4.625 4.320 -0.000 0.000 0.208 28 A C 0.845 178.448 177.584 0.032 0.000 1.191 28 A CA 0.286 52.346 52.037 0.038 0.000 0.799 28 A CB 0.535 19.555 19.000 0.032 0.000 0.877 28 A HN 0.076 nan 8.150 nan 0.000 0.473 29 L N -0.282 120.961 121.223 0.034 0.000 2.359 29 L HA 0.404 4.744 4.340 -0.000 0.000 0.256 29 L C -2.609 174.280 176.870 0.031 0.000 1.026 29 L CA -2.337 52.520 54.840 0.028 0.000 0.828 29 L CB 2.464 44.536 42.059 0.023 0.000 1.406 29 L HN -0.083 nan 8.230 nan 0.000 0.413 30 P HA 0.161 nan 4.420 nan 0.000 0.268 30 P C -0.895 176.419 177.300 0.024 0.000 1.541 30 P CA -0.156 62.958 63.100 0.024 0.000 1.093 30 P CB 0.195 31.907 31.700 0.019 0.000 1.551 31 C N 2.571 121.887 119.300 0.027 0.000 2.407 31 C HA 0.571 5.031 4.460 -0.000 0.000 0.366 31 C C 0.549 175.544 174.990 0.009 0.000 1.213 31 C CA -0.169 58.860 59.018 0.019 0.000 2.011 31 C CB 1.196 28.946 27.740 0.017 0.000 2.306 31 C HN 0.466 nan 8.230 nan 0.000 0.527 32 E N 0.984 121.181 120.200 -0.005 0.000 2.267 32 E HA 0.485 4.835 4.350 -0.000 0.000 0.248 32 E C -1.328 175.239 176.600 -0.056 0.000 0.899 32 E CA -0.096 56.291 56.400 -0.021 0.000 0.764 32 E CB 0.256 29.950 29.700 -0.011 0.000 1.227 32 E HN 0.538 nan 8.360 nan 0.000 0.421 33 L N 5.369 126.524 121.223 -0.115 0.000 2.462 33 L HA 0.320 4.660 4.340 -0.000 0.000 0.272 33 L C -0.041 176.714 176.870 -0.192 0.000 1.166 33 L CA 0.186 54.877 54.840 -0.249 0.000 0.880 33 L CB 0.266 41.970 42.059 -0.592 0.000 1.142 33 L HN 0.570 nan 8.230 nan 0.000 0.473 34 I N 2.667 123.168 120.570 -0.115 0.000 2.439 34 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 34 I C 0.076 176.207 176.117 0.024 0.000 1.021 34 I CA -0.209 61.074 61.300 -0.028 0.000 1.091 34 I CB 1.989 39.977 38.000 -0.019 0.000 1.242 34 I HN 0.502 nan 8.210 nan 0.000 0.439 35 S N 5.032 120.785 115.700 0.090 0.000 2.548 35 S HA 0.387 4.857 4.470 -0.000 0.000 0.277 35 S C -0.230 174.405 174.600 0.058 0.000 1.315 35 S CA -0.326 57.933 58.200 0.099 0.000 1.050 35 S CB 0.617 63.888 63.200 0.118 0.000 0.918 35 S HN 0.372 nan 8.310 nan 0.000 0.497 36 V N 6.311 126.173 119.914 -0.085 0.000 2.266 36 V HA 0.467 4.587 4.120 -0.000 0.000 0.266 36 V C -0.382 175.507 176.094 -0.342 0.000 1.036 36 V CA -0.538 61.578 62.300 -0.307 0.000 0.828 36 V CB 0.666 32.025 31.823 -0.774 0.000 1.081 36 V HN 0.861 nan 8.190 nan 0.000 0.449 37 D N 1.925 122.199 120.400 -0.211 0.000 2.764 37 D HA 0.122 4.762 4.640 -0.000 0.000 0.227 37 D C 0.990 177.173 176.300 -0.196 0.000 1.347 37 D CA 0.107 53.946 54.000 -0.269 0.000 0.953 37 D CB 2.574 43.276 40.800 -0.163 0.000 1.476 37 D HN 0.383 nan 8.370 nan 0.000 0.585 38 S N 1.832 117.309 115.700 -0.372 0.000 2.507 38 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 38 S C 1.476 176.059 174.600 -0.028 0.000 0.988 38 S CA 0.901 59.011 58.200 -0.150 0.000 0.944 38 S CB 0.266 63.298 63.200 -0.279 0.000 0.762 38 S HN 0.419 nan 8.310 nan 0.000 0.526 39 A N 1.532 124.319 122.820 -0.055 0.000 1.963 39 A HA 0.484 4.804 4.320 -0.000 0.000 0.207 39 A C 1.984 179.571 177.584 0.004 0.000 1.243 39 A CA 0.100 52.160 52.037 0.039 0.000 0.728 39 A CB -0.466 18.529 19.000 -0.007 0.000 0.895 39 A HN 0.459 nan 8.150 nan 0.000 0.467 40 L N 1.018 122.197 121.223 -0.072 0.000 2.456 40 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 40 L C 2.237 179.021 176.870 -0.144 0.000 1.148 40 L CA 0.891 55.679 54.840 -0.087 0.000 0.825 40 L CB -0.656 41.348 42.059 -0.092 0.000 0.937 40 L HN 0.645 nan 8.230 nan 0.000 0.450 41 I N -3.772 116.638 120.570 -0.267 0.000 2.830 41 I HA -0.163 4.007 4.170 -0.000 0.000 0.263 41 I C 0.361 176.199 176.117 -0.465 0.000 1.230 41 I CA 0.513 61.538 61.300 -0.457 0.000 1.480 41 I CB -0.484 37.041 38.000 -0.792 0.000 1.095 41 I HN -0.061 nan 8.210 nan 0.000 0.455 42 Y N 2.838 123.055 120.300 -0.139 0.000 2.365 42 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 42 Y C 0.669 176.517 175.900 -0.086 0.000 1.016 42 Y CA -0.778 57.253 58.100 -0.115 0.000 1.196 42 Y CB 0.547 38.930 38.460 -0.129 0.000 1.167 42 Y HN -0.033 nan 8.280 nan 0.000 0.509 43 R N 1.234 121.791 120.500 0.094 0.000 2.643 43 R HA 0.275 4.615 4.340 -0.000 0.000 0.270 43 R C 1.083 177.423 176.300 0.066 0.000 1.061 43 R CA 0.748 56.879 56.100 0.051 0.000 1.107 43 R CB 0.290 30.611 30.300 0.035 0.000 0.999 43 R HN 1.070 nan 8.270 nan 0.000 0.460 44 G N 1.626 110.457 108.800 0.051 0.000 2.179 44 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 44 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 44 G C 0.155 175.108 174.900 0.088 0.000 0.977 44 G CA 0.159 45.297 45.100 0.064 0.000 0.641 44 G HN 0.517 nan 8.290 nan 0.000 0.533 45 M N 1.291 120.932 119.600 0.068 0.000 2.066 45 M HA 0.362 4.842 4.480 -0.000 0.000 0.264 45 M C -0.171 176.167 176.300 0.064 0.000 0.886 45 M CA -0.468 54.884 55.300 0.086 0.000 0.810 45 M CB 1.066 33.602 32.600 -0.106 0.000 1.451 45 M HN 0.042 nan 8.290 nan 0.000 0.373 46 D N 0.966 121.399 120.400 0.055 0.000 2.597 46 D HA 0.179 4.819 4.640 -0.000 0.000 0.261 46 D C 1.798 178.055 176.300 -0.072 0.000 1.023 46 D CA 0.741 54.734 54.000 -0.012 0.000 0.927 46 D CB 0.734 41.525 40.800 -0.015 0.000 1.168 46 D HN 0.428 nan 8.370 nan 0.000 0.491 47 I N 1.729 122.236 120.570 -0.105 0.000 2.193 47 I HA -0.078 4.092 4.170 -0.000 0.000 0.240 47 I C 2.487 178.302 176.117 -0.503 0.000 1.084 47 I CA 1.497 62.656 61.300 -0.234 0.000 1.365 47 I CB -0.407 37.478 38.000 -0.191 0.000 1.064 47 I HN -0.000 nan 8.210 nan 0.000 0.410 48 G N 0.088 108.393 108.800 -0.825 0.000 2.559 48 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 48 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 48 G C 1.500 176.152 174.900 -0.414 0.000 1.126 48 G CA 1.251 45.450 45.100 -1.500 0.000 0.778 48 G HN 0.485 nan 8.290 nan 0.000 0.543 49 T N -3.449 111.038 114.554 -0.112 0.000 3.069 49 T HA 0.502 4.852 4.350 -0.000 0.000 0.252 49 T C 1.477 176.129 174.700 -0.079 0.000 1.053 49 T CA 0.915 63.006 62.100 -0.015 0.000 0.964 49 T CB 0.227 69.103 68.868 0.014 0.000 1.005 49 T HN 1.273 nan 8.240 nan 0.000 0.532 50 A N 0.968 123.707 122.820 -0.134 0.000 2.872 50 A HA -0.205 4.115 4.320 -0.000 0.000 0.273 50 A C 0.457 177.984 177.584 -0.096 0.000 1.442 50 A CA 1.112 53.082 52.037 -0.112 0.000 0.801 50 A CB -2.550 16.399 19.000 -0.085 0.000 1.031 50 A HN 0.765 nan 8.150 nan 0.000 0.582 51 K N 0.030 120.373 120.400 -0.096 0.000 2.350 51 K HA 0.375 4.695 4.320 -0.000 0.000 0.279 51 K C -2.218 174.320 176.600 -0.104 0.000 1.027 51 K CA -1.356 54.870 56.287 -0.102 0.000 0.969 51 K CB 0.329 32.779 32.500 -0.084 0.000 0.954 51 K HN 0.224 nan 8.250 nan 0.000 0.474 52 P HA -0.076 nan 4.420 nan 0.000 0.265 52 P C -0.774 176.482 177.300 -0.073 0.000 1.187 52 P CA -0.060 62.973 63.100 -0.111 0.000 0.766 52 P CB 0.683 32.274 31.700 -0.181 0.000 0.820 53 S N 2.411 118.088 115.700 -0.039 0.000 2.572 53 S HA 0.043 4.513 4.470 -0.000 0.000 0.267 53 S C 1.352 175.943 174.600 -0.015 0.000 1.361 53 S CA -0.290 57.896 58.200 -0.024 0.000 1.009 53 S CB 0.539 63.734 63.200 -0.009 0.000 0.888 53 S HN 0.366 nan 8.310 nan 0.000 0.553 54 R N 1.288 121.780 120.500 -0.012 0.000 2.127 54 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 54 R C 2.297 178.599 176.300 0.002 0.000 1.134 54 R CA 1.960 58.056 56.100 -0.007 0.000 0.975 54 R CB -0.340 29.956 30.300 -0.006 0.000 0.865 54 R HN 0.877 nan 8.270 nan 0.000 0.447 55 E N 0.352 120.556 120.200 0.006 0.000 2.072 55 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 55 E C 2.075 178.691 176.600 0.026 0.000 0.985 55 E CA 1.052 57.458 56.400 0.009 0.000 0.801 55 E CB -0.528 29.178 29.700 0.009 0.000 0.750 55 E HN 0.405 nan 8.360 nan 0.000 0.452 56 L N 0.478 121.733 121.223 0.053 0.000 2.141 56 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 56 L C 2.704 179.668 176.870 0.156 0.000 1.094 56 L CA 0.666 55.586 54.840 0.133 0.000 0.763 56 L CB -0.353 41.783 42.059 0.128 0.000 0.908 56 L HN 0.061 nan 8.230 nan 0.000 0.437 57 L N -0.703 120.566 121.223 0.076 0.000 2.156 57 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 57 L C 2.837 179.750 176.870 0.071 0.000 1.095 57 L CA 0.828 55.719 54.840 0.084 0.000 0.770 57 L CB -0.627 41.443 42.059 0.018 0.000 0.914 57 L HN 0.220 nan 8.230 nan 0.000 0.439 58 A N 1.340 124.175 122.820 0.024 0.000 1.877 58 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 58 A C 2.352 179.904 177.584 -0.054 0.000 1.186 58 A CA 1.817 53.849 52.037 -0.009 0.000 0.620 58 A CB -0.461 18.527 19.000 -0.019 0.000 0.822 58 A HN 0.536 nan 8.150 nan 0.000 0.443 59 R N -2.851 117.580 120.500 -0.115 0.000 2.240 59 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 59 R C -0.566 175.424 176.300 -0.516 0.000 1.011 59 R CA 0.711 56.612 56.100 -0.331 0.000 1.007 59 R CB -0.171 29.860 30.300 -0.450 0.000 0.911 59 R HN 0.437 nan 8.270 nan 0.000 0.468 60 Y N 1.327 121.666 120.300 0.066 0.000 2.662 60 Y HA 0.457 5.007 4.550 -0.000 0.000 0.358 60 Y C -2.525 173.481 175.900 0.177 0.000 1.041 60 Y CA -3.560 54.600 58.100 0.099 0.000 1.184 60 Y CB 1.228 39.772 38.460 0.140 0.000 1.114 60 Y HN -0.033 nan 8.280 nan 0.000 0.650 61 P HA 0.022 nan 4.420 nan 0.000 0.265 61 P C -0.613 176.801 177.300 0.188 0.000 1.193 61 P CA 0.602 63.804 63.100 0.170 0.000 0.765 61 P CB 0.453 32.195 31.700 0.070 0.000 0.823 62 H N 2.031 121.121 119.070 0.033 0.000 2.529 62 H HA 0.417 4.973 4.556 0.000 0.000 0.348 62 H C 0.339 175.666 175.328 -0.001 0.000 1.079 62 H CA -0.551 55.508 56.048 0.019 0.000 1.198 62 H CB 1.036 30.804 29.762 0.010 0.000 1.521 62 H HN 0.151 nan 8.280 nan 0.000 0.514 63 R N 2.626 123.171 120.500 0.075 0.000 2.531 63 R HA 0.253 4.593 4.340 -0.000 0.000 0.273 63 R C 0.309 176.633 176.300 0.039 0.000 1.070 63 R CA -0.568 55.552 56.100 0.033 0.000 1.112 63 R CB 0.403 30.701 30.300 -0.002 0.000 1.049 63 R HN 0.876 nan 8.270 nan 0.000 0.508 64 L N 0.883 122.105 121.223 -0.001 0.000 3.898 64 L HA -0.225 4.115 4.340 -0.000 0.000 0.407 64 L C -0.370 176.458 176.870 -0.070 0.000 1.207 64 L CA 0.537 55.355 54.840 -0.037 0.000 0.931 64 L CB -1.639 40.443 42.059 0.038 0.000 2.014 64 L HN 0.582 nan 8.230 nan 0.000 0.858 65 I N 0.346 120.884 120.570 -0.053 0.000 2.509 65 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 65 I C 0.332 176.397 176.117 -0.087 0.000 1.020 65 I CA -0.439 60.816 61.300 -0.075 0.000 1.088 65 I CB 1.723 39.697 38.000 -0.042 0.000 1.267 65 I HN 0.090 nan 8.210 nan 0.000 0.430 66 D N 4.570 124.904 120.400 -0.109 0.000 2.746 66 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 66 D C 0.692 176.933 176.300 -0.099 0.000 1.129 66 D CA 1.031 54.980 54.000 -0.084 0.000 0.691 66 D CB -0.655 40.118 40.800 -0.045 0.000 1.077 66 D HN 0.650 nan 8.370 nan 0.000 0.432 67 I N -4.042 116.426 120.570 -0.171 0.000 3.956 67 I HA 0.277 4.447 4.170 -0.000 0.000 0.333 67 I C 0.741 176.755 176.117 -0.173 0.000 1.302 67 I CA 0.010 61.210 61.300 -0.165 0.000 1.122 67 I CB 0.443 38.319 38.000 -0.207 0.000 1.013 67 I HN -0.172 nan 8.210 nan 0.000 0.405 68 R N 1.163 121.545 120.500 -0.197 0.000 2.740 68 R HA 0.434 4.774 4.340 -0.000 0.000 0.273 68 R C -1.607 174.722 176.300 0.049 0.000 0.998 68 R CA -0.687 55.344 56.100 -0.115 0.000 0.900 68 R CB 1.609 31.746 30.300 -0.272 0.000 1.223 68 R HN 0.178 nan 8.270 nan 0.000 0.466 69 D N 1.333 121.803 120.400 0.118 0.000 2.264 69 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 69 D C -1.637 174.810 176.300 0.246 0.000 1.070 69 D CA -1.911 52.178 54.000 0.148 0.000 0.912 69 D CB 1.498 42.350 40.800 0.087 0.000 1.193 69 D HN 0.184 nan 8.370 nan 0.000 0.427 70 P HA -0.090 nan 4.420 nan 0.000 0.223 70 P C 0.384 177.620 177.300 -0.108 0.000 1.144 70 P CA 0.999 64.015 63.100 -0.140 0.000 0.783 70 P CB 0.128 31.740 31.700 -0.147 0.000 0.771 71 A N -1.083 121.745 122.820 0.013 0.000 2.167 71 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 71 A C 0.952 178.570 177.584 0.057 0.000 1.151 71 A CA 0.655 52.703 52.037 0.019 0.000 0.735 71 A CB -0.493 18.534 19.000 0.045 0.000 0.802 71 A HN 0.204 nan 8.150 nan 0.000 0.467 72 E N -0.309 119.968 120.200 0.129 0.000 2.250 72 E HA 0.453 4.803 4.350 -0.000 0.000 0.269 72 E C -0.530 176.220 176.600 0.249 0.000 1.018 72 E CA -0.436 56.065 56.400 0.168 0.000 0.873 72 E CB 1.263 31.060 29.700 0.162 0.000 1.134 72 E HN 0.159 nan 8.360 nan 0.000 0.403 73 S N 0.881 116.701 115.700 0.200 0.000 2.638 73 S HA 0.456 4.926 4.470 -0.000 0.000 0.298 73 S C -1.679 173.082 174.600 0.269 0.000 1.111 73 S CA -0.483 57.851 58.200 0.224 0.000 1.027 73 S CB 0.576 63.856 63.200 0.133 0.000 1.064 73 S HN 0.478 nan 8.310 nan 0.000 0.525 74 Y N 2.176 122.530 120.300 0.090 0.000 2.330 74 Y HA 0.433 4.983 4.550 0.000 0.000 0.324 74 Y C -0.192 175.746 175.900 0.063 0.000 1.093 74 Y CA -0.659 57.459 58.100 0.031 0.000 1.103 74 Y CB 1.390 39.825 38.460 -0.042 0.000 1.183 74 Y HN 0.789 nan 8.280 nan 0.000 0.433 75 S N 2.967 118.503 115.700 -0.272 0.000 2.672 75 S HA 0.691 5.161 4.470 -0.000 0.000 0.276 75 S C 1.102 175.498 174.600 -0.340 0.000 1.207 75 S CA -0.229 57.857 58.200 -0.189 0.000 1.002 75 S CB 1.695 64.817 63.200 -0.129 0.000 0.998 75 S HN 0.922 nan 8.310 nan 0.000 0.542 76 A N 0.955 123.702 122.820 -0.121 0.000 2.015 76 A HA 0.216 4.536 4.320 -0.000 0.000 0.219 76 A C 2.250 179.735 177.584 -0.166 0.000 1.163 76 A CA 1.498 53.452 52.037 -0.139 0.000 0.646 76 A CB -1.513 17.538 19.000 0.085 0.000 0.806 76 A HN 1.264 nan 8.150 nan 0.000 0.448 77 A N 0.033 122.760 122.820 -0.155 0.000 1.898 77 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 77 A C 1.908 179.351 177.584 -0.234 0.000 1.181 77 A CA 1.515 53.468 52.037 -0.140 0.000 0.620 77 A CB -0.425 18.517 19.000 -0.096 0.000 0.819 77 A HN 0.623 nan 8.150 nan 0.000 0.442 78 E N -1.306 118.669 120.200 -0.375 0.000 2.107 78 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 78 E C 1.741 178.032 176.600 -0.515 0.000 0.982 78 E CA 1.117 57.242 56.400 -0.457 0.000 0.809 78 E CB -0.274 29.036 29.700 -0.650 0.000 0.756 78 E HN 0.708 nan 8.360 nan 0.000 0.459 79 F N 2.489 121.942 119.950 -0.829 0.000 2.102 79 F HA -0.210 4.317 4.527 0.000 0.000 0.298 79 F C 2.429 178.022 175.800 -0.345 0.000 1.105 79 F CA 1.797 59.433 58.000 -0.607 0.000 1.239 79 F CB -0.159 38.163 39.000 -1.129 0.000 0.991 79 F HN -0.209 nan 8.300 nan 0.000 0.474 80 R N 0.986 121.185 120.500 -0.501 0.000 2.096 80 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 80 R C 2.266 178.345 176.300 -0.368 0.000 1.139 80 R CA 2.023 57.875 56.100 -0.414 0.000 0.952 80 R CB -1.137 29.079 30.300 -0.140 0.000 0.854 80 R HN 0.363 nan 8.270 nan 0.000 0.436 81 A N 0.523 123.181 122.820 -0.270 0.000 1.873 81 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 81 A C 1.789 179.253 177.584 -0.199 0.000 1.186 81 A CA 1.849 53.775 52.037 -0.185 0.000 0.616 81 A CB -0.670 18.250 19.000 -0.133 0.000 0.823 81 A HN 0.492 nan 8.150 nan 0.000 0.442 82 D N 0.077 120.336 120.400 -0.234 0.000 2.117 82 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 82 D C 2.201 178.345 176.300 -0.261 0.000 0.987 82 D CA 1.524 55.416 54.000 -0.180 0.000 0.829 82 D CB -0.419 40.336 40.800 -0.075 0.000 0.961 82 D HN 0.419 nan 8.370 nan 0.000 0.460 83 A N 0.508 123.024 122.820 -0.505 0.000 1.898 83 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 83 A C 2.349 179.762 177.584 -0.285 0.000 1.181 83 A CA 0.764 52.494 52.037 -0.512 0.000 0.620 83 A CB -0.728 17.666 19.000 -1.010 0.000 0.819 83 A HN 0.195 nan 8.150 nan 0.000 0.442 84 L N -0.807 120.274 121.223 -0.236 0.000 2.083 84 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 84 L C 3.081 179.926 176.870 -0.041 0.000 1.083 84 L CA 1.020 55.808 54.840 -0.087 0.000 0.752 84 L CB -0.510 41.521 42.059 -0.046 0.000 0.899 84 L HN 0.458 nan 8.230 nan 0.000 0.433 85 A N -0.041 122.735 122.820 -0.073 0.000 1.873 85 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 85 A C 2.524 180.088 177.584 -0.033 0.000 1.186 85 A CA 1.584 53.597 52.037 -0.040 0.000 0.616 85 A CB -0.658 18.312 19.000 -0.050 0.000 0.823 85 A HN 0.382 nan 8.150 nan 0.000 0.442 86 A N -0.586 122.195 122.820 -0.064 0.000 1.933 86 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 86 A C 2.253 179.815 177.584 -0.037 0.000 1.175 86 A CA 1.776 53.782 52.037 -0.051 0.000 0.628 86 A CB -0.531 18.427 19.000 -0.070 0.000 0.814 86 A HN 0.533 nan 8.150 nan 0.000 0.444 87 M N -0.641 118.923 119.600 -0.060 0.000 2.132 87 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 87 M C 2.530 178.885 176.300 0.091 0.000 1.065 87 M CA 1.402 56.662 55.300 -0.067 0.000 1.122 87 M CB -0.370 32.062 32.600 -0.281 0.000 1.365 87 M HN 0.471 nan 8.290 nan 0.000 0.411 88 A N 0.295 123.194 122.820 0.133 0.000 1.930 88 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 88 A C 2.142 179.773 177.584 0.078 0.000 1.175 88 A CA 1.824 53.950 52.037 0.148 0.000 0.627 88 A CB -0.609 18.451 19.000 0.099 0.000 0.815 88 A HN 0.444 nan 8.150 nan 0.000 0.443 89 K N -0.334 120.092 120.400 0.043 0.000 2.097 89 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 89 K C 2.112 178.728 176.600 0.027 0.000 1.049 89 K CA 1.172 57.473 56.287 0.024 0.000 0.933 89 K CB -0.285 32.220 32.500 0.008 0.000 0.717 89 K HN 0.370 nan 8.250 nan 0.000 0.442 90 A N 0.380 123.218 122.820 0.030 0.000 1.897 90 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 90 A C 2.161 179.775 177.584 0.049 0.000 1.181 90 A CA 1.919 53.973 52.037 0.029 0.000 0.620 90 A CB -0.934 18.077 19.000 0.017 0.000 0.821 90 A HN 0.384 nan 8.150 nan 0.000 0.443 91 T N 0.599 115.204 114.554 0.086 0.000 2.684 91 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 91 T C 2.166 176.900 174.700 0.057 0.000 1.036 91 T CA 1.728 63.890 62.100 0.104 0.000 1.148 91 T CB -0.492 68.486 68.868 0.185 0.000 0.863 91 T HN 0.599 nan 8.240 nan 0.000 0.436 92 A N 1.563 124.411 122.820 0.046 0.000 2.024 92 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 92 A C 2.159 179.755 177.584 0.019 0.000 1.164 92 A CA 1.103 53.154 52.037 0.025 0.000 0.643 92 A CB -0.295 18.717 19.000 0.020 0.000 0.806 92 A HN 0.339 nan 8.150 nan 0.000 0.451 93 R N -1.379 119.134 120.500 0.022 0.000 2.359 93 R HA 0.187 4.527 4.340 -0.000 0.000 0.231 93 R C 1.218 177.529 176.300 0.017 0.000 0.913 93 R CA 0.640 56.750 56.100 0.016 0.000 1.075 93 R CB -0.196 30.113 30.300 0.014 0.000 1.087 93 R HN 0.717 nan 8.270 nan 0.000 0.515 94 G N 2.027 110.840 108.800 0.023 0.000 2.162 94 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 94 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 94 G C 0.144 175.060 174.900 0.026 0.000 0.976 94 G CA 0.212 45.325 45.100 0.022 0.000 0.655 94 G HN 0.305 nan 8.290 nan 0.000 0.533 95 R N -0.463 120.054 120.500 0.029 0.000 2.459 95 R HA 0.613 4.953 4.340 -0.000 0.000 0.281 95 R C 0.480 176.802 176.300 0.037 0.000 1.050 95 R CA -0.601 55.515 56.100 0.027 0.000 1.055 95 R CB 0.900 31.212 30.300 0.021 0.000 1.045 95 R HN 0.271 nan 8.270 nan 0.000 0.495 96 I N 3.954 124.543 120.570 0.032 0.000 2.312 96 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 96 I C -2.055 174.079 176.117 0.027 0.000 1.031 96 I CA -2.365 58.958 61.300 0.038 0.000 1.293 96 I CB 1.359 39.379 38.000 0.033 0.000 1.403 96 I HN 0.216 nan 8.210 nan 0.000 0.484 97 P HA 0.089 nan 4.420 nan 0.000 0.266 97 P C -0.704 176.616 177.300 0.034 0.000 1.215 97 P CA 0.031 63.127 63.100 -0.006 0.000 0.763 97 P CB 0.467 32.117 31.700 -0.083 0.000 0.806 98 L N 5.206 126.445 121.223 0.026 0.000 2.337 98 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 98 L C -1.058 175.842 176.870 0.050 0.000 1.018 98 L CA -1.000 53.873 54.840 0.054 0.000 0.876 98 L CB 0.481 42.548 42.059 0.014 0.000 1.236 98 L HN 0.167 nan 8.230 nan 0.000 0.436 99 L N 5.462 126.762 121.223 0.128 0.000 2.278 99 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 99 L C -0.054 176.886 176.870 0.117 0.000 1.072 99 L CA 0.193 55.081 54.840 0.080 0.000 0.819 99 L CB 1.366 43.433 42.059 0.015 0.000 1.176 99 L HN 0.293 nan 8.230 nan 0.000 0.435 100 V N 3.829 123.779 119.914 0.060 0.000 2.540 100 V HA 1.032 5.152 4.120 -0.000 0.000 0.302 100 V C 0.004 176.119 176.094 0.034 0.000 1.035 100 V CA 0.420 62.765 62.300 0.075 0.000 0.873 100 V CB 1.200 33.052 31.823 0.048 0.000 0.992 100 V HN 0.849 nan 8.190 nan 0.000 0.428 101 G N 3.892 112.718 108.800 0.043 0.000 2.337 101 G HA2 0.443 4.403 3.960 -0.000 0.000 0.298 101 G HA3 0.443 4.403 3.960 -0.000 0.000 0.298 101 G C 0.048 174.928 174.900 -0.034 0.000 1.335 101 G CA -0.050 45.016 45.100 -0.056 0.000 0.875 101 G HN 1.392 nan 8.290 nan 0.000 0.579 102 G N -0.930 107.781 108.800 -0.149 0.000 3.596 102 G HA2 0.420 4.380 3.960 -0.000 0.000 0.274 102 G HA3 0.420 4.380 3.960 -0.000 0.000 0.274 102 G C 0.277 174.995 174.900 -0.304 0.000 1.007 102 G CA 0.656 45.646 45.100 -0.183 0.000 0.825 102 G HN 0.783 nan 8.290 nan 0.000 0.508 103 T N 3.258 117.549 114.554 -0.439 0.000 2.992 103 T HA 0.131 4.481 4.350 -0.000 0.000 0.299 103 T C 1.826 176.159 174.700 -0.610 0.000 1.027 103 T CA -0.382 61.333 62.100 -0.641 0.000 1.001 103 T CB 0.712 68.952 68.868 -1.047 0.000 1.005 103 T HN -0.036 nan 8.240 nan 0.000 0.599 104 M N 2.149 121.372 119.600 -0.628 0.000 2.202 104 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 104 M C 2.020 177.925 176.300 -0.657 0.000 1.063 104 M CA 1.228 56.101 55.300 -0.712 0.000 1.097 104 M CB -1.232 30.579 32.600 -1.316 0.000 1.382 104 M HN 0.486 nan 8.290 nan 0.000 0.413 105 L N -0.870 119.927 121.223 -0.711 0.000 2.131 105 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 105 L C 2.384 179.248 176.870 -0.009 0.000 1.092 105 L CA 1.247 55.896 54.840 -0.319 0.000 0.759 105 L CB -0.352 41.596 42.059 -0.186 0.000 0.903 105 L HN 0.122 nan 8.230 nan 0.000 0.435 106 Y N -1.345 118.706 120.300 -0.415 0.000 2.184 106 Y HA -0.221 4.330 4.550 0.000 0.000 0.290 106 Y C 2.425 178.194 175.900 -0.217 0.000 1.129 106 Y CA 0.924 58.674 58.100 -0.584 0.000 1.144 106 Y CB -1.243 36.299 38.460 -1.531 0.000 0.995 106 Y HN 0.151 nan 8.280 nan 0.000 0.513 107 Y N 0.030 120.312 120.300 -0.029 0.000 2.165 107 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 107 Y C 2.568 178.693 175.900 0.375 0.000 1.155 107 Y CA 1.704 59.884 58.100 0.134 0.000 1.164 107 Y CB -0.238 38.262 38.460 0.067 0.000 0.978 107 Y HN -0.047 nan 8.280 nan 0.000 0.513 108 K N 0.513 121.225 120.400 0.519 0.000 2.009 108 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 108 K C 2.238 179.023 176.600 0.309 0.000 1.049 108 K CA 1.473 58.025 56.287 0.443 0.000 0.929 108 K CB -0.701 32.049 32.500 0.417 0.000 0.714 108 K HN 0.230 nan 8.250 nan 0.000 0.440 109 A N 0.381 123.361 122.820 0.267 0.000 1.978 109 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 109 A C 2.241 179.949 177.584 0.207 0.000 1.170 109 A CA 1.503 53.666 52.037 0.210 0.000 0.636 109 A CB -0.615 18.497 19.000 0.187 0.000 0.810 109 A HN 0.334 nan 8.150 nan 0.000 0.448 110 L N -0.951 120.442 121.223 0.284 0.000 2.044 110 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 110 L C 2.566 179.596 176.870 0.267 0.000 1.075 110 L CA 1.111 56.107 54.840 0.259 0.000 0.747 110 L CB -0.305 41.957 42.059 0.338 0.000 0.903 110 L HN 0.402 nan 8.230 nan 0.000 0.435 111 L N -0.972 120.443 121.223 0.321 0.000 2.056 111 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 111 L C 2.050 179.007 176.870 0.146 0.000 1.078 111 L CA 1.298 56.282 54.840 0.240 0.000 0.749 111 L CB -0.161 42.026 42.059 0.213 0.000 0.901 111 L HN 0.310 nan 8.230 nan 0.000 0.433 112 E N -1.370 118.915 120.200 0.143 0.000 2.225 112 E HA 0.421 4.771 4.350 -0.000 0.000 0.202 112 E C 0.461 177.120 176.600 0.098 0.000 0.987 112 E CA 0.325 56.787 56.400 0.103 0.000 1.010 112 E CB 0.421 30.180 29.700 0.100 0.000 1.464 112 E HN 0.265 nan 8.360 nan 0.000 0.508 200 P HA 0.240 nan 4.420 nan 0.000 0.218 200 P C -1.387 175.661 177.300 -0.420 0.000 1.793 200 P CA 0.141 63.155 63.100 -0.143 0.000 0.941 200 P CB -0.436 31.140 31.700 -0.207 0.000 1.919 201 Y N -1.663 118.628 120.300 -0.014 0.000 2.544 201 Y HA 0.261 4.811 4.550 0.000 0.000 0.342 201 Y C 0.447 176.310 175.900 -0.063 0.000 1.062 201 Y CA -0.813 57.271 58.100 -0.028 0.000 1.023 201 Y CB 1.588 40.043 38.460 -0.008 0.000 1.308 201 Y HN -0.284 nan 8.280 nan 0.000 0.457 202 T N 3.197 117.797 114.554 0.076 0.000 2.794 202 T HA 0.424 4.774 4.350 -0.000 0.000 0.304 202 T C -0.428 174.251 174.700 -0.035 0.000 0.973 202 T CA -0.426 61.666 62.100 -0.014 0.000 0.972 202 T CB -0.332 68.513 68.868 -0.039 0.000 0.952 202 T HN 0.284 nan 8.240 nan 0.000 0.509 203 V N 2.898 122.746 119.914 -0.110 0.000 2.439 203 V HA 0.688 4.808 4.120 -0.000 0.000 0.282 203 V C 0.428 176.408 176.094 -0.189 0.000 1.039 203 V CA -1.085 61.076 62.300 -0.232 0.000 0.913 203 V CB 1.222 32.720 31.823 -0.542 0.000 0.983 203 V HN 0.936 nan 8.190 nan 0.000 0.460 204 A N 4.740 127.484 122.820 -0.127 0.000 2.271 204 A HA 0.634 4.954 4.320 -0.000 0.000 0.317 204 A C -0.215 177.411 177.584 0.071 0.000 1.245 204 A CA -0.585 51.459 52.037 0.013 0.000 0.857 204 A CB 0.462 19.468 19.000 0.009 0.000 1.175 204 A HN 0.839 nan 8.150 nan 0.000 0.512 205 Q N 2.362 122.253 119.800 0.152 0.000 2.347 205 Q HA 0.563 4.903 4.340 -0.000 0.000 0.262 205 Q C -1.154 174.873 176.000 0.045 0.000 0.980 205 Q CA -0.148 55.723 55.803 0.113 0.000 0.867 205 Q CB 1.841 30.664 28.738 0.142 0.000 1.242 205 Q HN 0.711 nan 8.270 nan 0.000 0.453 206 L N 1.412 122.631 121.223 -0.007 0.000 2.334 206 L HA 0.902 5.242 4.340 -0.000 0.000 0.273 206 L C -0.453 176.256 176.870 -0.270 0.000 1.013 206 L CA -0.944 53.832 54.840 -0.107 0.000 0.816 206 L CB 1.752 43.806 42.059 -0.009 0.000 1.278 206 L HN 0.610 nan 8.230 nan 0.000 0.431 207 A N 3.344 125.897 122.820 -0.446 0.000 2.449 207 A HA 0.823 5.143 4.320 -0.000 0.000 0.302 207 A C -1.380 175.974 177.584 -0.384 0.000 1.048 207 A CA -0.417 51.219 52.037 -0.667 0.000 0.708 207 A CB 1.834 19.922 19.000 -1.520 0.000 1.274 207 A HN 0.697 nan 8.150 nan 0.000 0.410 208 I N 1.007 121.475 120.570 -0.170 0.000 2.582 208 I HA 0.825 4.995 4.170 -0.000 0.000 0.292 208 I C -0.401 175.829 176.117 0.188 0.000 1.066 208 I CA -0.312 61.027 61.300 0.066 0.000 1.053 208 I CB 1.924 39.937 38.000 0.022 0.000 1.241 208 I HN 1.245 nan 8.210 nan 0.000 0.421 209 A N 6.382 129.376 122.820 0.290 0.000 2.567 209 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 209 A C -3.119 174.587 177.584 0.203 0.000 1.048 209 A CA -0.989 51.219 52.037 0.285 0.000 0.661 209 A CB 1.330 20.628 19.000 0.498 0.000 1.288 209 A HN 0.387 nan 8.150 nan 0.000 0.424 210 P HA 0.349 nan 4.420 nan 0.000 0.277 210 P C 0.405 177.717 177.300 0.020 0.000 1.240 210 P CA -0.128 63.016 63.100 0.073 0.000 0.798 210 P CB 0.754 32.489 31.700 0.057 0.000 0.979 211 E N 0.034 120.218 120.200 -0.026 0.000 2.106 211 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 211 E C 0.207 176.733 176.600 -0.123 0.000 0.984 211 E CA 1.000 57.347 56.400 -0.088 0.000 0.806 211 E CB 0.128 29.782 29.700 -0.077 0.000 0.750 211 E HN 0.482 nan 8.360 nan 0.000 0.458 212 Q N 0.435 120.178 119.800 -0.095 0.000 2.314 212 Q HA 0.216 4.556 4.340 -0.000 0.000 0.259 212 Q C 0.551 176.465 176.000 -0.142 0.000 0.951 212 Q CA 0.003 55.732 55.803 -0.123 0.000 0.909 212 Q CB 1.352 30.038 28.738 -0.088 0.000 1.236 212 Q HN 0.136 nan 8.270 nan 0.000 0.444 213 R N 1.190 121.548 120.500 -0.237 0.000 2.189 213 R HA -0.148 4.192 4.340 -0.000 0.000 0.223 213 R C 1.731 177.788 176.300 -0.405 0.000 1.092 213 R CA 0.833 56.737 56.100 -0.327 0.000 0.989 213 R CB 0.263 30.274 30.300 -0.482 0.000 0.876 213 R HN 0.647 nan 8.270 nan 0.000 0.457 214 Q N 0.756 120.398 119.800 -0.262 0.000 2.170 214 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 214 Q C 1.882 177.856 176.000 -0.043 0.000 0.976 214 Q CA 1.150 56.865 55.803 -0.146 0.000 0.858 214 Q CB 0.241 28.936 28.738 -0.071 0.000 0.907 214 Q HN 0.187 nan 8.270 nan 0.000 0.433 215 V N 0.864 120.753 119.914 -0.042 0.000 2.358 215 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 215 V C 2.207 178.327 176.094 0.043 0.000 1.047 215 V CA 1.366 63.670 62.300 0.007 0.000 1.035 215 V CB -0.476 31.349 31.823 0.003 0.000 0.658 215 V HN 0.384 nan 8.190 nan 0.000 0.452 216 L N -0.369 120.881 121.223 0.045 0.000 2.056 216 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 216 L C 2.369 179.358 176.870 0.198 0.000 1.078 216 L CA 2.012 56.923 54.840 0.118 0.000 0.749 216 L CB -0.806 41.356 42.059 0.172 0.000 0.901 216 L HN 0.420 nan 8.230 nan 0.000 0.433 217 H N -1.263 117.845 119.070 0.063 0.000 2.353 217 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 217 H C 2.144 177.493 175.328 0.035 0.000 1.090 217 H CA 0.725 56.801 56.048 0.047 0.000 1.327 217 H CB 0.063 29.844 29.762 0.032 0.000 1.383 217 H HN 0.539 nan 8.280 nan 0.000 0.508 218 A N 1.259 124.176 122.820 0.162 0.000 1.902 218 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 218 A C 2.258 179.891 177.584 0.082 0.000 1.181 218 A CA 1.740 53.834 52.037 0.095 0.000 0.623 218 A CB -0.398 18.642 19.000 0.067 0.000 0.818 218 A HN 0.224 nan 8.150 nan 0.000 0.443 219 R N 0.365 120.916 120.500 0.085 0.000 2.096 219 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 219 R C 1.694 178.043 176.300 0.081 0.000 1.127 219 R CA 1.726 57.870 56.100 0.072 0.000 0.968 219 R CB -0.861 29.478 30.300 0.065 0.000 0.861 219 R HN 0.544 nan 8.270 nan 0.000 0.440 220 I N 0.338 120.967 120.570 0.098 0.000 2.226 220 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 220 I C 2.249 178.430 176.117 0.106 0.000 1.100 220 I CA 1.428 62.786 61.300 0.097 0.000 1.374 220 I CB -0.418 37.634 38.000 0.086 0.000 1.057 220 I HN 0.339 nan 8.210 nan 0.000 0.413 221 A N -0.163 122.702 122.820 0.076 0.000 1.898 221 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 221 A C 2.321 179.975 177.584 0.116 0.000 1.181 221 A CA 1.431 53.511 52.037 0.071 0.000 0.620 221 A CB -0.606 18.412 19.000 0.031 0.000 0.819 221 A HN 0.440 nan 8.150 nan 0.000 0.442 222 Q N -0.039 119.815 119.800 0.090 0.000 2.079 222 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 222 Q C 2.319 178.368 176.000 0.082 0.000 0.974 222 Q CA 1.775 57.625 55.803 0.078 0.000 0.840 222 Q CB -0.295 28.477 28.738 0.056 0.000 0.898 222 Q HN 0.700 nan 8.270 nan 0.000 0.430 223 R N -0.730 119.819 120.500 0.082 0.000 2.081 223 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 223 R C 2.249 178.585 176.300 0.060 0.000 1.131 223 R CA 1.429 57.562 56.100 0.053 0.000 0.960 223 R CB -0.444 29.884 30.300 0.045 0.000 0.856 223 R HN 0.267 nan 8.270 nan 0.000 0.436 224 F N 1.301 121.251 119.950 -0.000 0.000 2.134 224 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 224 F C 2.229 178.045 175.800 0.028 0.000 1.097 224 F CA 1.509 59.518 58.000 0.015 0.000 1.264 224 F CB 0.004 39.013 39.000 0.015 0.000 1.001 224 F HN -0.069 nan 8.300 nan 0.000 0.479 225 R N -0.411 120.220 120.500 0.218 0.000 2.115 225 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 225 R C 2.176 178.497 176.300 0.035 0.000 1.111 225 R CA 1.061 57.242 56.100 0.136 0.000 0.976 225 R CB -0.407 29.972 30.300 0.132 0.000 0.870 225 R HN 0.344 nan 8.270 nan 0.000 0.445 226 Q N 0.341 120.146 119.800 0.008 0.000 2.123 226 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 226 Q C 2.080 178.043 176.000 -0.063 0.000 0.966 226 Q CA 1.299 57.091 55.803 -0.018 0.000 0.845 226 Q CB -0.010 28.719 28.738 -0.015 0.000 0.907 226 Q HN 0.389 nan 8.270 nan 0.000 0.439 227 M N -0.125 119.391 119.600 -0.140 0.000 2.108 227 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 227 M C 1.903 178.154 176.300 -0.082 0.000 1.066 227 M CA 1.127 56.300 55.300 -0.212 0.000 1.107 227 M CB -0.234 32.087 32.600 -0.465 0.000 1.356 227 M HN 0.135 nan 8.290 nan 0.000 0.406 228 L N -0.054 121.123 121.223 -0.077 0.000 2.083 228 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 228 L C 2.435 179.323 176.870 0.031 0.000 1.083 228 L CA 1.704 56.537 54.840 -0.012 0.000 0.752 228 L CB -1.469 40.573 42.059 -0.027 0.000 0.899 228 L HN 0.338 nan 8.230 nan 0.000 0.433 229 E N -0.249 119.962 120.200 0.018 0.000 2.152 229 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 229 E C 1.881 178.485 176.600 0.008 0.000 0.983 229 E CA 0.641 57.053 56.400 0.020 0.000 0.818 229 E CB 0.128 29.836 29.700 0.013 0.000 0.758 229 E HN 0.478 nan 8.360 nan 0.000 0.467 230 Q N -0.714 119.081 119.800 -0.008 0.000 2.365 230 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 230 Q C 0.748 176.749 176.000 0.000 0.000 0.929 230 Q CA 0.588 56.383 55.803 -0.013 0.000 0.948 230 Q CB 0.884 29.599 28.738 -0.038 0.000 1.043 230 Q HN 0.354 nan 8.270 nan 0.000 0.505 231 G N 0.444 109.259 108.800 0.025 0.000 2.151 231 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.156 231 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.156 231 G C 0.287 175.246 174.900 0.098 0.000 1.017 231 G CA -0.013 45.114 45.100 0.045 0.000 0.686 231 G HN 0.303 nan 8.290 nan 0.000 0.503 232 F N 1.103 120.977 119.950 -0.126 0.000 2.102 232 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 232 F C 2.447 178.157 175.800 -0.150 0.000 1.105 232 F CA 1.477 59.362 58.000 -0.191 0.000 1.239 232 F CB -0.483 38.315 39.000 -0.337 0.000 0.991 232 F HN 0.315 nan 8.300 nan 0.000 0.474 233 I N 0.121 120.676 120.570 -0.026 0.000 2.226 233 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 233 I C 2.651 178.758 176.117 -0.016 0.000 1.100 233 I CA 1.293 62.533 61.300 -0.100 0.000 1.374 233 I CB -1.001 36.983 38.000 -0.028 0.000 1.057 233 I HN 0.127 nan 8.210 nan 0.000 0.413 234 A N 0.302 123.139 122.820 0.028 0.000 1.933 234 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 234 A C 2.308 179.922 177.584 0.050 0.000 1.175 234 A CA 1.893 53.947 52.037 0.028 0.000 0.628 234 A CB -0.628 18.391 19.000 0.031 0.000 0.814 234 A HN 0.517 nan 8.150 nan 0.000 0.444 235 E N -0.174 120.085 120.200 0.098 0.000 2.051 235 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 235 E C 1.753 178.454 176.600 0.167 0.000 0.991 235 E CA 1.649 58.137 56.400 0.146 0.000 0.799 235 E CB -0.112 29.717 29.700 0.214 0.000 0.748 235 E HN 0.332 nan 8.360 nan 0.000 0.449 236 V N 1.322 121.326 119.914 0.151 0.000 2.667 236 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 236 V C 1.975 178.064 176.094 -0.008 0.000 1.065 236 V CA 1.755 64.132 62.300 0.129 0.000 1.083 236 V CB -0.485 31.354 31.823 0.026 0.000 0.692 236 V HN 0.270 nan 8.190 nan 0.000 0.468 237 E N 0.838 121.009 120.200 -0.047 0.000 2.118 237 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 237 E C 2.339 178.924 176.600 -0.026 0.000 0.992 237 E CA 1.366 57.715 56.400 -0.085 0.000 0.804 237 E CB -0.298 29.362 29.700 -0.066 0.000 0.741 237 E HN 0.620 nan 8.360 nan 0.000 0.458 238 A N 0.986 123.814 122.820 0.013 0.000 1.969 238 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 238 A C 2.147 179.751 177.584 0.033 0.000 1.169 238 A CA 0.916 52.969 52.037 0.027 0.000 0.635 238 A CB -0.409 18.617 19.000 0.045 0.000 0.810 238 A HN 0.113 nan 8.150 nan 0.000 0.445 239 L N -1.992 119.265 121.223 0.056 0.000 2.095 239 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 239 L C 2.557 179.415 176.870 -0.021 0.000 1.080 239 L CA 1.551 56.452 54.840 0.103 0.000 0.759 239 L CB -0.713 41.493 42.059 0.245 0.000 0.914 239 L HN 0.598 nan 8.230 nan 0.000 0.439 240 H N 0.424 119.229 119.070 -0.441 0.000 2.456 240 H HA -0.099 4.457 4.556 0.000 0.000 0.296 240 H C 2.005 177.111 175.328 -0.370 0.000 1.079 240 H CA 1.281 56.789 56.048 -0.900 0.000 1.322 240 H CB 0.258 29.454 29.762 -0.943 0.000 1.388 240 H HN 0.296 nan 8.280 nan 0.000 0.538 241 A N 0.291 123.033 122.820 -0.130 0.000 2.169 241 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 241 A C 1.059 178.613 177.584 -0.050 0.000 1.153 241 A CA -0.098 51.891 52.037 -0.081 0.000 0.756 241 A CB -0.024 18.965 19.000 -0.019 0.000 0.813 241 A HN 0.291 nan 8.150 nan 0.000 0.471 242 R N 0.737 121.228 120.500 -0.015 0.000 2.267 242 R HA 0.192 4.532 4.340 -0.000 0.000 0.319 242 R C 1.345 177.677 176.300 0.053 0.000 1.067 242 R CA 0.450 56.570 56.100 0.033 0.000 0.936 242 R CB 0.825 31.165 30.300 0.067 0.000 1.006 242 R HN 0.505 nan 8.270 nan 0.000 0.452 243 S N 1.393 117.116 115.700 0.039 0.000 2.423 243 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 243 S C 1.111 175.759 174.600 0.079 0.000 1.014 243 S CA 1.158 59.387 58.200 0.047 0.000 0.965 243 S CB -0.014 63.202 63.200 0.027 0.000 0.785 243 S HN 0.733 nan 8.310 nan 0.000 0.495 244 D N 1.074 121.522 120.400 0.081 0.000 2.336 244 D HA 0.148 4.788 4.640 -0.000 0.000 0.229 244 D C 0.323 176.703 176.300 0.132 0.000 1.061 244 D CA -0.043 54.014 54.000 0.095 0.000 0.875 244 D CB -0.266 40.575 40.800 0.069 0.000 0.904 244 D HN 0.420 nan 8.370 nan 0.000 0.525 245 L N 0.991 122.317 121.223 0.171 0.000 2.354 245 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 245 L C -0.193 176.845 176.870 0.279 0.000 1.005 245 L CA -1.031 53.916 54.840 0.178 0.000 0.819 245 L CB 2.122 44.317 42.059 0.226 0.000 1.311 245 L HN 0.141 nan 8.230 nan 0.000 0.423 246 H N 0.691 119.735 119.070 -0.044 0.000 2.985 246 H HA 0.432 4.988 4.556 -0.000 0.000 0.360 246 H C 0.131 175.024 175.328 -0.724 0.000 1.221 246 H CA -0.627 55.297 56.048 -0.207 0.000 1.121 246 H CB 1.769 31.469 29.762 -0.104 0.000 1.854 246 H HN 0.595 nan 8.280 nan 0.000 0.551 247 A N 0.775 123.008 122.820 -0.977 0.000 2.076 247 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 247 A C 2.072 179.314 177.584 -0.569 0.000 1.160 247 A CA 1.652 52.984 52.037 -1.175 0.000 0.653 247 A CB -1.129 17.287 19.000 -0.974 0.000 0.801 247 A HN 0.858 nan 8.150 nan 0.000 0.455 248 G N -1.079 107.526 108.800 -0.325 0.000 2.985 248 G HA2 0.336 4.296 3.960 -0.000 0.000 0.209 248 G HA3 0.336 4.296 3.960 -0.000 0.000 0.209 248 G C 0.534 175.252 174.900 -0.303 0.000 1.165 248 G CA -0.364 44.628 45.100 -0.180 0.000 0.776 248 G HN 0.402 nan 8.290 nan 0.000 0.541 249 L N 0.290 121.149 121.223 -0.605 0.000 2.467 249 L HA 0.132 4.472 4.340 -0.000 0.000 0.270 249 L C -0.978 175.728 176.870 -0.273 0.000 1.205 249 L CA -1.464 53.096 54.840 -0.467 0.000 0.828 249 L CB 1.176 42.904 42.059 -0.551 0.000 1.101 249 L HN -0.053 nan 8.230 nan 0.000 0.479 250 P HA -0.200 nan 4.420 nan 0.000 0.216 250 P C 1.651 178.861 177.300 -0.151 0.000 1.153 250 P CA 1.619 64.671 63.100 -0.079 0.000 0.858 250 P CB 0.144 31.864 31.700 0.035 0.000 0.789 251 S N -0.601 114.881 115.700 -0.364 0.000 2.370 251 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 251 S C 1.794 176.112 174.600 -0.470 0.000 1.033 251 S CA 1.308 59.051 58.200 -0.761 0.000 1.011 251 S CB -1.534 60.862 63.200 -1.340 0.000 0.852 251 S HN -0.036 nan 8.310 nan 0.000 0.457 252 I N 2.006 122.366 120.570 -0.349 0.000 3.241 252 I HA 0.056 4.226 4.170 -0.000 0.000 0.280 252 I C 2.248 178.311 176.117 -0.089 0.000 1.320 252 I CA 0.653 61.830 61.300 -0.206 0.000 1.413 252 I CB -1.323 36.503 38.000 -0.290 0.000 1.060 252 I HN 0.349 nan 8.210 nan 0.000 0.500 253 R N 1.021 121.458 120.500 -0.105 0.000 2.275 253 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 253 R C 1.074 177.390 176.300 0.027 0.000 0.989 253 R CA 0.156 56.239 56.100 -0.028 0.000 1.016 253 R CB 0.057 30.337 30.300 -0.032 0.000 0.918 253 R HN 0.263 nan 8.270 nan 0.000 0.473 254 A N 1.751 124.572 122.820 0.002 0.000 2.567 254 A HA 0.096 4.416 4.320 -0.000 0.000 0.240 254 A C 0.750 178.492 177.584 0.264 0.000 1.053 254 A CA -0.167 51.913 52.037 0.071 0.000 0.755 254 A CB -0.028 18.920 19.000 -0.088 0.000 0.978 254 A HN 0.195 nan 8.150 nan 0.000 0.507 255 V N 2.161 122.201 119.914 0.209 0.000 2.644 255 V HA 0.419 4.539 4.120 -0.000 0.000 0.305 255 V C 1.381 177.701 176.094 0.377 0.000 1.053 255 V CA 0.435 62.873 62.300 0.229 0.000 1.186 255 V CB -0.318 31.594 31.823 0.148 0.000 0.895 255 V HN 2.591 nan 8.190 nan 0.000 0.490 256 G N 2.900 111.901 108.800 0.336 0.000 2.336 256 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.233 256 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.233 256 G C 0.432 175.509 174.900 0.295 0.000 1.053 256 G CA 0.672 46.034 45.100 0.438 0.000 0.625 256 G HN 0.907 nan 8.290 nan 0.000 0.511 257 Y N 0.834 121.333 120.300 0.333 0.000 2.165 257 Y HA -0.058 4.492 4.550 0.000 0.000 0.286 257 Y C 2.930 178.947 175.900 0.195 0.000 1.155 257 Y CA 2.321 60.581 58.100 0.266 0.000 1.164 257 Y CB -0.320 38.288 38.460 0.247 0.000 0.978 257 Y HN 0.356 nan 8.280 nan 0.000 0.513 258 R N 0.628 121.289 120.500 0.270 0.000 2.096 258 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 258 R C 1.896 178.301 176.300 0.174 0.000 1.127 258 R CA 1.583 57.789 56.100 0.176 0.000 0.968 258 R CB -0.475 29.867 30.300 0.069 0.000 0.861 258 R HN 0.241 nan 8.270 nan 0.000 0.440 259 Q N -0.614 119.252 119.800 0.110 0.000 2.084 259 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 259 Q C 2.081 178.104 176.000 0.038 0.000 0.978 259 Q CA 1.772 57.609 55.803 0.056 0.000 0.844 259 Q CB -0.256 28.483 28.738 0.003 0.000 0.898 259 Q HN 0.182 nan 8.270 nan 0.000 0.426 260 V N -0.385 119.497 119.914 -0.054 0.000 2.358 260 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 260 V C 1.759 177.880 176.094 0.045 0.000 1.047 260 V CA 1.456 63.658 62.300 -0.162 0.000 1.035 260 V CB -0.670 30.803 31.823 -0.584 0.000 0.658 260 V HN 0.569 nan 8.190 nan 0.000 0.452 261 W N 1.551 122.834 121.300 -0.029 0.000 2.335 261 W HA -0.185 4.475 4.660 0.000 0.000 0.311 261 W C 2.109 178.645 176.519 0.029 0.000 1.213 261 W CA 2.229 59.599 57.345 0.042 0.000 1.274 261 W CB -0.459 29.072 29.460 0.119 0.000 1.148 261 W HN 0.363 nan 8.180 nan 0.000 0.498 262 D N -0.984 119.631 120.400 0.358 0.000 2.144 262 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 262 D C 1.755 178.131 176.300 0.128 0.000 0.984 262 D CA 1.480 55.623 54.000 0.238 0.000 0.834 262 D CB -0.986 39.914 40.800 0.166 0.000 0.955 262 D HN 0.250 nan 8.370 nan 0.000 0.465 263 Y N 1.146 121.432 120.300 -0.022 0.000 2.145 263 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 263 Y C 1.892 177.725 175.900 -0.111 0.000 1.145 263 Y CA 1.103 59.161 58.100 -0.070 0.000 1.148 263 Y CB -0.421 37.965 38.460 -0.123 0.000 0.981 263 Y HN -0.124 nan 8.280 nan 0.000 0.507 264 L N 0.530 121.560 121.223 -0.321 0.000 2.265 264 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 264 L C 1.560 178.159 176.870 -0.452 0.000 1.117 264 L CA 1.610 56.102 54.840 -0.579 0.000 0.782 264 L CB -0.788 40.741 42.059 -0.884 0.000 0.914 264 L HN 0.211 nan 8.230 nan 0.000 0.441 265 D N -0.603 119.683 120.400 -0.190 0.000 2.349 265 D HA 0.123 4.763 4.640 -0.000 0.000 0.224 265 D C 1.654 177.926 176.300 -0.047 0.000 1.029 265 D CA 0.910 54.909 54.000 -0.001 0.000 0.879 265 D CB 0.184 41.089 40.800 0.175 0.000 0.906 265 D HN 0.312 nan 8.370 nan 0.000 0.528 266 G N 1.370 110.084 108.800 -0.144 0.000 2.143 266 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.248 266 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.248 266 G C 1.126 176.003 174.900 -0.038 0.000 0.991 266 G CA 0.485 45.510 45.100 -0.124 0.000 0.689 266 G HN 0.362 nan 8.290 nan 0.000 0.522 267 K N -1.472 118.930 120.400 0.002 0.000 2.323 267 K HA 0.359 4.679 4.320 -0.000 0.000 0.197 267 K C 0.550 177.182 176.600 0.053 0.000 1.043 267 K CA 0.439 56.748 56.287 0.037 0.000 0.997 267 K CB 0.383 32.920 32.500 0.062 0.000 0.807 267 K HN 0.311 nan 8.250 nan 0.000 0.497 268 L N 0.093 121.365 121.223 0.082 0.000 2.333 268 L HA 0.233 4.573 4.340 -0.000 0.000 0.263 268 L C 0.001 176.994 176.870 0.205 0.000 1.014 268 L CA -0.642 54.270 54.840 0.120 0.000 0.820 268 L CB 1.850 43.981 42.059 0.120 0.000 1.352 268 L HN -0.041 nan 8.230 nan 0.000 0.421 269 S N -0.167 115.632 115.700 0.165 0.000 2.652 269 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 269 S C 1.010 175.733 174.600 0.204 0.000 1.243 269 S CA -0.155 58.171 58.200 0.210 0.000 0.999 269 S CB 0.392 63.667 63.200 0.125 0.000 0.973 269 S HN 0.534 nan 8.310 nan 0.000 0.544 270 Y N 1.665 122.002 120.300 0.063 0.000 2.165 270 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 270 Y C 2.578 178.396 175.900 -0.138 0.000 1.155 270 Y CA 2.195 60.171 58.100 -0.206 0.000 1.164 270 Y CB -0.921 37.444 38.460 -0.159 0.000 0.978 270 Y HN 0.871 nan 8.280 nan 0.000 0.513 271 A N 0.018 122.897 122.820 0.099 0.000 1.902 271 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 271 A C 2.054 179.612 177.584 -0.043 0.000 1.181 271 A CA 1.903 53.961 52.037 0.034 0.000 0.623 271 A CB -0.650 18.384 19.000 0.056 0.000 0.818 271 A HN 0.618 nan 8.150 nan 0.000 0.443 272 E N -0.807 119.377 120.200 -0.026 0.000 2.106 272 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 272 E C 2.058 178.604 176.600 -0.090 0.000 0.984 272 E CA 1.110 57.485 56.400 -0.041 0.000 0.806 272 E CB -0.296 29.404 29.700 -0.000 0.000 0.750 272 E HN 0.628 nan 8.360 nan 0.000 0.458 273 M N 1.105 120.630 119.600 -0.126 0.000 2.117 273 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 273 M C 1.872 178.035 176.300 -0.228 0.000 1.065 273 M CA 1.738 56.930 55.300 -0.181 0.000 1.114 273 M CB -0.516 31.892 32.600 -0.319 0.000 1.361 273 M HN 0.026 nan 8.290 nan 0.000 0.408 274 T N 0.500 114.897 114.554 -0.261 0.000 2.737 274 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 274 T C 1.710 176.219 174.700 -0.319 0.000 1.038 274 T CA 1.800 63.771 62.100 -0.216 0.000 1.144 274 T CB -0.323 68.467 68.868 -0.129 0.000 0.866 274 T HN 0.534 nan 8.240 nan 0.000 0.434 275 E N 0.950 121.025 120.200 -0.208 0.000 2.077 275 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 275 E C 2.360 178.820 176.600 -0.232 0.000 0.989 275 E CA 0.929 57.215 56.400 -0.191 0.000 0.800 275 E CB 0.031 29.664 29.700 -0.111 0.000 0.746 275 E HN 0.385 nan 8.360 nan 0.000 0.452 276 R N -0.649 119.727 120.500 -0.206 0.000 2.189 276 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 276 R C 2.356 178.508 176.300 -0.247 0.000 1.074 276 R CA 0.790 56.783 56.100 -0.177 0.000 0.991 276 R CB -0.121 30.116 30.300 -0.104 0.000 0.883 276 R HN 0.185 nan 8.270 nan 0.000 0.457 277 G N 0.964 109.508 108.800 -0.427 0.000 2.403 277 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 277 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 277 G C 1.417 175.868 174.900 -0.748 0.000 1.154 277 G CA 0.243 44.989 45.100 -0.592 0.000 0.784 277 G HN 0.122 nan 8.290 nan 0.000 0.538 278 I N 0.485 120.557 120.570 -0.830 0.000 2.252 278 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 278 I C 2.618 178.568 176.117 -0.279 0.000 1.102 278 I CA 0.704 61.698 61.300 -0.510 0.000 1.385 278 I CB -0.173 37.599 38.000 -0.381 0.000 1.064 278 I HN 0.132 nan 8.210 nan 0.000 0.414 279 I N 0.958 121.383 120.570 -0.242 0.000 2.163 279 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 279 I C 2.844 178.890 176.117 -0.119 0.000 1.085 279 I CA 1.450 62.653 61.300 -0.162 0.000 1.347 279 I CB -0.506 37.418 38.000 -0.127 0.000 1.044 279 I HN 0.189 nan 8.210 nan 0.000 0.408 280 A N 0.333 123.086 122.820 -0.111 0.000 1.908 280 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 280 A C 2.370 179.939 177.584 -0.026 0.000 1.181 280 A CA 2.573 54.581 52.037 -0.049 0.000 0.627 280 A CB -1.100 17.886 19.000 -0.023 0.000 0.818 280 A HN 0.415 nan 8.150 nan 0.000 0.445 281 T N -1.146 113.383 114.554 -0.041 0.000 2.857 281 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 281 T C 2.047 176.741 174.700 -0.011 0.000 1.048 281 T CA 1.278 63.379 62.100 0.003 0.000 1.139 281 T CB -0.164 68.726 68.868 0.037 0.000 0.874 281 T HN 0.504 nan 8.240 nan 0.000 0.455 282 R N 0.511 120.970 120.500 -0.069 0.000 2.092 282 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 282 R C 2.539 178.834 176.300 -0.008 0.000 1.119 282 R CA 1.088 57.127 56.100 -0.101 0.000 0.970 282 R CB -0.079 30.044 30.300 -0.296 0.000 0.864 282 R HN 0.190 nan 8.270 nan 0.000 0.440 283 Q N 0.418 120.210 119.800 -0.013 0.000 2.119 283 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 283 Q C 1.861 177.893 176.000 0.054 0.000 0.972 283 Q CA 1.171 56.989 55.803 0.025 0.000 0.847 283 Q CB -0.216 28.527 28.738 0.008 0.000 0.903 283 Q HN 0.259 nan 8.270 nan 0.000 0.433 284 L N -0.055 121.190 121.223 0.036 0.000 2.017 284 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 284 L C 1.967 178.858 176.870 0.034 0.000 1.073 284 L CA 2.319 57.176 54.840 0.029 0.000 0.745 284 L CB -1.118 40.945 42.059 0.007 0.000 0.894 284 L HN 0.177 nan 8.230 nan 0.000 0.432 285 A N -0.537 122.312 122.820 0.048 0.000 1.940 285 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 285 A C 2.468 180.156 177.584 0.174 0.000 1.176 285 A CA 2.036 54.096 52.037 0.038 0.000 0.631 285 A CB -0.668 18.417 19.000 0.142 0.000 0.814 285 A HN 0.550 nan 8.150 nan 0.000 0.446 286 K N -0.455 120.095 120.400 0.249 0.000 2.057 286 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 286 K C 2.276 179.024 176.600 0.246 0.000 1.049 286 K CA 1.384 57.849 56.287 0.295 0.000 0.931 286 K CB -0.166 32.449 32.500 0.192 0.000 0.714 286 K HN 0.447 nan 8.250 nan 0.000 0.440 287 R N 0.224 120.834 120.500 0.183 0.000 2.092 287 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 287 R C 2.451 178.937 176.300 0.311 0.000 1.119 287 R CA 1.550 57.785 56.100 0.225 0.000 0.970 287 R CB -0.133 30.287 30.300 0.199 0.000 0.864 287 R HN 0.386 nan 8.270 nan 0.000 0.440 288 Q N -0.304 119.586 119.800 0.150 0.000 2.079 288 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 288 Q C 1.831 177.892 176.000 0.101 0.000 0.974 288 Q CA 1.376 57.204 55.803 0.042 0.000 0.840 288 Q CB -0.109 28.520 28.738 -0.182 0.000 0.898 288 Q HN 0.306 nan 8.270 nan 0.000 0.430 289 F N 0.596 120.636 119.950 0.150 0.000 2.134 289 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 289 F C 2.516 178.410 175.800 0.156 0.000 1.097 289 F CA 1.182 59.270 58.000 0.146 0.000 1.264 289 F CB -0.183 38.872 39.000 0.092 0.000 1.001 289 F HN 0.065 nan 8.300 nan 0.000 0.479 290 T N -1.010 113.745 114.554 0.335 0.000 2.684 290 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 290 T C 1.484 176.303 174.700 0.198 0.000 1.036 290 T CA 1.802 64.020 62.100 0.197 0.000 1.148 290 T CB -0.617 68.313 68.868 0.103 0.000 0.863 290 T HN 0.324 nan 8.240 nan 0.000 0.436 291 W N 1.228 122.599 121.300 0.117 0.000 2.333 291 W HA 0.023 4.683 4.660 -0.000 0.000 0.316 291 W C 2.190 178.788 176.519 0.132 0.000 1.215 291 W CA 0.573 57.992 57.345 0.124 0.000 1.278 291 W CB -0.793 28.660 29.460 -0.011 0.000 1.154 291 W HN 0.186 nan 8.180 nan 0.000 0.486 292 L N 0.390 121.781 121.223 0.279 0.000 2.042 292 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 292 L C 2.640 179.775 176.870 0.442 0.000 1.076 292 L CA 1.956 56.943 54.840 0.245 0.000 0.749 292 L CB -1.005 41.235 42.059 0.300 0.000 0.893 292 L HN 0.092 nan 8.230 nan 0.000 0.432 293 R N 0.188 120.915 120.500 0.378 0.000 2.193 293 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 293 R C 1.913 178.366 176.300 0.254 0.000 1.110 293 R CA 1.557 57.826 56.100 0.282 0.000 0.988 293 R CB -0.588 29.812 30.300 0.167 0.000 0.871 293 R HN 0.397 nan 8.270 nan 0.000 0.458 294 S N -1.721 114.157 115.700 0.296 0.000 2.540 294 S HA 0.124 4.594 4.470 -0.000 0.000 0.218 294 S C -0.421 174.366 174.600 0.313 0.000 0.977 294 S CA -1.021 57.321 58.200 0.237 0.000 0.918 294 S CB -0.011 63.282 63.200 0.155 0.000 0.806 294 S HN 0.340 nan 8.310 nan 0.000 0.496 295 W N 3.759 125.144 121.300 0.142 0.000 2.315 295 W HA 0.597 5.257 4.660 0.000 0.000 0.316 295 W C 0.609 177.166 176.519 0.064 0.000 1.211 295 W CA -0.580 56.837 57.345 0.119 0.000 1.201 295 W CB 1.285 30.829 29.460 0.140 0.000 1.184 295 W HN 0.268 nan 8.180 nan 0.000 0.544 296 S N 1.968 117.697 115.700 0.048 0.000 2.713 296 S HA 0.362 4.832 4.470 -0.000 0.000 0.283 296 S C -0.274 174.289 174.600 -0.062 0.000 1.161 296 S CA -0.411 57.706 58.200 -0.139 0.000 0.999 296 S CB 1.049 63.963 63.200 -0.477 0.000 1.039 296 S HN 0.657 nan 8.310 nan 0.000 0.548 297 H N -0.863 118.286 119.070 0.133 0.000 2.770 297 H HA -0.109 4.447 4.556 -0.000 0.000 0.309 297 H C -1.003 174.409 175.328 0.140 0.000 1.206 297 H CA 0.567 56.697 56.048 0.137 0.000 1.147 297 H CB -2.203 27.619 29.762 0.099 0.000 1.422 297 H HN 0.531 nan 8.280 nan 0.000 0.420 298 L N 1.138 122.469 121.223 0.180 0.000 2.322 298 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 298 L C 0.981 177.791 176.870 -0.100 0.000 1.014 298 L CA -0.500 54.336 54.840 -0.007 0.000 0.815 298 L CB 1.799 43.780 42.059 -0.129 0.000 1.247 298 L HN 0.272 nan 8.230 nan 0.000 0.421 299 H N 3.545 122.382 119.070 -0.388 0.000 2.685 299 H HA 0.148 4.704 4.556 0.000 0.000 0.286 299 H C -1.203 173.927 175.328 -0.330 0.000 1.102 299 H CA -0.652 55.107 56.048 -0.481 0.000 1.254 299 H CB 0.440 29.496 29.762 -1.178 0.000 1.397 299 H HN 0.500 nan 8.280 nan 0.000 0.473 300 W N 5.623 126.689 121.300 -0.390 0.000 2.190 300 W HA 0.239 4.899 4.660 -0.000 0.000 0.330 300 W C 0.184 176.532 176.519 -0.284 0.000 1.299 300 W CA -0.243 56.951 57.345 -0.251 0.000 1.215 300 W CB 0.640 30.009 29.460 -0.153 0.000 1.147 300 W HN 0.410 nan 8.180 nan 0.000 0.563 301 M N 1.809 121.503 119.600 0.157 0.000 2.550 301 M HA 0.184 4.664 4.480 -0.000 0.000 0.292 301 M C -1.342 175.046 176.300 0.148 0.000 1.221 301 M CA -1.001 54.355 55.300 0.094 0.000 0.873 301 M CB 2.182 34.820 32.600 0.064 0.000 1.727 301 M HN 0.275 nan 8.290 nan 0.000 0.459 302 D N -0.000 120.455 120.400 0.092 0.000 2.232 302 D HA 0.325 4.965 4.640 -0.000 0.000 0.242 302 D C 0.334 176.675 176.300 0.068 0.000 1.093 302 D CA -0.018 54.030 54.000 0.081 0.000 0.845 302 D CB 1.439 42.266 40.800 0.045 0.000 1.124 302 D HN 0.502 nan 8.370 nan 0.000 0.467 303 S N 2.600 118.345 115.700 0.074 0.000 2.400 303 S HA -0.107 4.363 4.470 -0.000 0.000 0.232 303 S C 1.744 176.368 174.600 0.040 0.000 1.025 303 S CA 0.734 58.968 58.200 0.057 0.000 0.993 303 S CB -0.163 63.075 63.200 0.063 0.000 0.808 303 S HN 0.596 nan 8.310 nan 0.000 0.478 304 L N 0.813 122.058 121.223 0.036 0.000 2.492 304 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 304 L C 1.097 177.982 176.870 0.025 0.000 1.132 304 L CA -0.301 54.555 54.840 0.026 0.000 0.850 304 L CB -0.534 41.537 42.059 0.020 0.000 0.966 304 L HN 0.167 nan 8.230 nan 0.000 0.454 305 A N 0.213 123.051 122.820 0.030 0.000 2.462 305 A HA 0.395 4.715 4.320 -0.000 0.000 0.243 305 A C 1.270 178.871 177.584 0.028 0.000 1.076 305 A CA 0.411 52.466 52.037 0.029 0.000 0.773 305 A CB 0.481 19.502 19.000 0.036 0.000 1.010 305 A HN 0.310 nan 8.150 nan 0.000 0.493 306 G N 0.430 109.246 108.800 0.026 0.000 2.939 306 G HA2 0.146 4.106 3.960 -0.000 0.000 0.210 306 G HA3 0.146 4.106 3.960 -0.000 0.000 0.210 306 G C 0.230 175.146 174.900 0.027 0.000 1.160 306 G CA 0.729 45.844 45.100 0.024 0.000 0.770 306 G HN 0.844 nan 8.290 nan 0.000 0.543 307 D N -0.033 120.386 120.400 0.032 0.000 2.980 307 D HA 0.110 4.750 4.640 -0.000 0.000 0.333 307 D C 0.344 176.672 176.300 0.046 0.000 1.356 307 D CA -0.582 53.440 54.000 0.037 0.000 0.847 307 D CB -0.287 40.535 40.800 0.036 0.000 1.122 307 D HN -0.102 nan 8.370 nan 0.000 0.475 308 N N 0.490 119.217 118.700 0.045 0.000 2.270 308 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 308 N C 1.748 177.293 175.510 0.057 0.000 1.016 308 N CA 0.229 53.313 53.050 0.057 0.000 0.870 308 N CB 0.205 38.721 38.487 0.049 0.000 0.979 308 N HN 0.252 nan 8.380 nan 0.000 0.431 309 L N 2.912 124.160 121.223 0.043 0.000 1.955 309 L HA -0.057 4.283 4.340 -0.000 0.000 0.213 309 L C -0.818 176.079 176.870 0.046 0.000 1.072 309 L CA 2.103 56.966 54.840 0.039 0.000 0.755 309 L CB -1.556 40.522 42.059 0.030 0.000 0.888 309 L HN 0.082 nan 8.230 nan 0.000 0.432 310 P HA -0.214 nan 4.420 nan 0.000 0.216 310 P C 1.423 178.758 177.300 0.060 0.000 1.150 310 P CA 1.727 64.855 63.100 0.046 0.000 0.837 310 P CB -0.203 31.522 31.700 0.042 0.000 0.786 311 R N -0.157 120.389 120.500 0.078 0.000 2.096 311 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 311 R C 2.558 178.932 176.300 0.122 0.000 1.127 311 R CA 1.482 57.653 56.100 0.118 0.000 0.968 311 R CB -0.850 29.536 30.300 0.143 0.000 0.861 311 R HN 0.178 nan 8.270 nan 0.000 0.440 312 A N 1.200 124.079 122.820 0.098 0.000 1.854 312 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 312 A C 2.151 179.769 177.584 0.056 0.000 1.192 312 A CA 0.906 52.990 52.037 0.079 0.000 0.611 312 A CB -0.537 18.508 19.000 0.074 0.000 0.832 312 A HN 0.156 nan 8.150 nan 0.000 0.442 313 L N -0.557 120.693 121.223 0.045 0.000 2.127 313 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 313 L C 2.776 179.655 176.870 0.014 0.000 1.089 313 L CA 1.430 56.286 54.840 0.027 0.000 0.757 313 L CB -0.511 41.563 42.059 0.025 0.000 0.899 313 L HN 0.404 nan 8.230 nan 0.000 0.434 314 R N -0.284 120.233 120.500 0.028 0.000 2.148 314 R HA -0.204 4.136 4.340 -0.000 0.000 0.223 314 R C 2.209 178.511 176.300 0.004 0.000 1.088 314 R CA 1.344 57.457 56.100 0.021 0.000 0.985 314 R CB -0.457 29.872 30.300 0.048 0.000 0.880 314 R HN 0.340 nan 8.270 nan 0.000 0.451 315 Y N 1.448 121.639 120.300 -0.182 0.000 2.314 315 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 315 Y C 2.032 177.831 175.900 -0.169 0.000 1.129 315 Y CA 1.052 58.980 58.100 -0.287 0.000 1.201 315 Y CB -0.335 37.718 38.460 -0.679 0.000 0.999 315 Y HN -0.038 nan 8.280 nan 0.000 0.541 316 L N 0.116 121.201 121.223 -0.229 0.000 2.103 316 L HA -0.346 3.994 4.340 -0.000 0.000 0.215 316 L C 2.328 179.020 176.870 -0.296 0.000 1.080 316 L CA 1.997 56.680 54.840 -0.262 0.000 0.764 316 L CB -0.636 41.358 42.059 -0.108 0.000 0.890 316 L HN 0.200 nan 8.230 nan 0.000 0.435 317 K N -0.652 119.615 120.400 -0.222 0.000 2.097 317 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 317 K C 2.090 178.560 176.600 -0.216 0.000 1.050 317 K CA 1.674 57.858 56.287 -0.171 0.000 0.938 317 K CB -0.307 32.134 32.500 -0.099 0.000 0.718 317 K HN 0.294 nan 8.250 nan 0.000 0.442 318 T N 1.448 115.821 114.554 -0.303 0.000 2.699 318 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 318 T C 1.732 176.256 174.700 -0.294 0.000 1.036 318 T CA 1.702 63.643 62.100 -0.266 0.000 1.147 318 T CB -0.277 68.443 68.868 -0.246 0.000 0.862 318 T HN 0.168 nan 8.240 nan 0.000 0.446 319 V N -0.411 119.217 119.914 -0.478 0.000 3.602 319 V HA 0.317 4.437 4.120 -0.000 0.000 0.289 319 V C 0.578 176.546 176.094 -0.210 0.000 1.265 319 V CA -0.209 61.897 62.300 -0.325 0.000 1.202 319 V CB -1.276 30.323 31.823 -0.372 0.000 1.012 319 V HN 0.393 nan 8.190 nan 0.000 0.431 320 S N 0.301 115.894 115.700 -0.179 0.000 3.783 320 S HA -0.141 4.329 4.470 -0.000 0.000 0.360 320 S C -0.102 174.431 174.600 -0.112 0.000 1.006 320 S CA 0.880 59.007 58.200 -0.122 0.000 1.115 320 S CB -1.596 61.547 63.200 -0.096 0.000 0.893 320 S HN 0.751 nan 8.310 nan 0.000 0.475 321 I N 1.289 121.783 120.570 -0.127 0.000 2.439 321 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 321 I C -0.330 175.741 176.117 -0.078 0.000 1.021 321 I CA -0.731 60.512 61.300 -0.096 0.000 1.091 321 I CB 1.580 39.517 38.000 -0.104 0.000 1.242 321 I HN 0.144 nan 8.210 nan 0.000 0.439 322 L N 7.313 128.503 121.223 -0.054 0.000 2.259 322 L HA 0.708 5.048 4.340 -0.000 0.000 0.288 322 L C 0.114 176.966 176.870 -0.030 0.000 1.051 322 L CA 0.272 55.087 54.840 -0.041 0.000 0.824 322 L CB 0.535 42.574 42.059 -0.034 0.000 1.206 322 L HN 0.709 nan 8.230 nan 0.000 0.429 323 A N 0.000 122.804 122.820 -0.027 0.000 2.254 323 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 323 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 323 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486