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 3g6n_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSHMMITMDD IIREGNPTLR EVAKEVSLPL SEEDISLGKE MLEFLKNSQD DATA SEQUENCE PIKAEELHLR GGVGLAAPQL DISKRIIAVH VPSXXXXXXX XSLSTVMYNP DATA SEQUENCE KILSHSVQDA CLGEGEGCLS VDREVPGYVV RHAKITVSYY DMNGEKHKIR DATA SEQUENCE LKNYESIVVQ HEIDHINGVM FYDHINDQNP FALKEGVLVI E 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.915 174.900 0.025 0.000 0.946 -3 G CA 0.000 45.126 45.100 0.043 0.000 0.502 -2 S N 1.473 117.197 115.700 0.041 0.000 2.547 -2 S HA 0.914 5.384 4.470 -0.000 0.000 0.270 -2 S C -0.821 173.817 174.600 0.063 0.000 1.150 -2 S CA -0.515 57.677 58.200 -0.012 0.000 0.850 -2 S CB 1.980 65.156 63.200 -0.041 0.000 1.118 -2 S HN 2.257 nan 8.310 nan 0.000 0.461 -1 H N -0.260 118.818 119.070 0.014 0.000 2.932 -1 H HA 0.725 5.281 4.556 -0.000 0.000 0.307 -1 H C -1.289 174.049 175.328 0.017 0.000 1.391 -1 H CA -1.146 54.912 56.048 0.017 0.000 1.130 -1 H CB 0.671 30.445 29.762 0.020 0.000 1.836 -1 H HN 0.695 nan 8.280 nan 0.000 0.522 0 M N 1.148 120.886 119.600 0.230 0.000 2.705 0 M HA 0.489 4.969 4.480 -0.000 0.000 0.311 0 M C -0.791 175.660 176.300 0.252 0.000 1.214 0 M CA -0.790 54.600 55.300 0.150 0.000 0.920 0 M CB 2.211 34.862 32.600 0.085 0.000 1.687 0 M HN 0.525 nan 8.290 nan 0.000 0.481 1 M N 1.861 121.557 119.600 0.160 0.000 2.321 1 M HA 0.508 4.988 4.480 -0.000 0.000 0.315 1 M C -0.902 175.468 176.300 0.115 0.000 1.052 1 M CA -0.666 54.731 55.300 0.161 0.000 0.936 1 M CB 2.331 35.024 32.600 0.155 0.000 1.639 1 M HN 0.565 nan 8.290 nan 0.000 0.433 2 I N 2.987 123.632 120.570 0.125 0.000 2.556 2 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 2 I C 0.767 176.971 176.117 0.145 0.000 1.114 2 I CA 0.151 61.488 61.300 0.061 0.000 1.418 2 I CB 0.813 38.765 38.000 -0.080 0.000 1.394 2 I HN 0.706 nan 8.210 nan 0.000 0.552 3 T N 2.927 117.526 114.554 0.075 0.000 2.938 3 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 3 T C 1.013 175.764 174.700 0.086 0.000 1.028 3 T CA -0.993 61.179 62.100 0.120 0.000 1.005 3 T CB 1.542 70.460 68.868 0.084 0.000 1.157 3 T HN 0.331 nan 8.240 nan 0.000 0.550 4 M N 0.695 120.373 119.600 0.130 0.000 2.279 4 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 4 M C 1.155 177.473 176.300 0.030 0.000 1.062 4 M CA 1.268 56.626 55.300 0.096 0.000 1.099 4 M CB -1.658 31.016 32.600 0.124 0.000 1.394 4 M HN 0.679 nan 8.290 nan 0.000 0.426 5 D N 0.412 120.830 120.400 0.030 0.000 2.219 5 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 5 D C 1.476 177.768 176.300 -0.014 0.000 0.970 5 D CA 0.827 54.834 54.000 0.011 0.000 0.851 5 D CB -0.172 40.639 40.800 0.019 0.000 0.943 5 D HN 0.340 nan 8.370 nan 0.000 0.488 6 D N 0.164 120.545 120.400 -0.032 0.000 2.264 6 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 6 D C 0.547 176.794 176.300 -0.087 0.000 0.966 6 D CA 0.431 54.397 54.000 -0.058 0.000 0.864 6 D CB 0.305 41.060 40.800 -0.074 0.000 0.933 6 D HN 0.296 nan 8.370 nan 0.000 0.499 7 I N 2.911 123.420 120.570 -0.102 0.000 2.379 7 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 7 I C 0.976 177.058 176.117 -0.058 0.000 1.063 7 I CA -0.531 60.702 61.300 -0.113 0.000 1.351 7 I CB 0.733 38.652 38.000 -0.134 0.000 1.410 7 I HN -0.124 nan 8.210 nan 0.000 0.505 8 I N 4.668 125.204 120.570 -0.057 0.000 2.945 8 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 8 I C 0.130 176.242 176.117 -0.009 0.000 1.093 8 I CA -0.586 60.697 61.300 -0.029 0.000 1.336 8 I CB 0.476 38.458 38.000 -0.031 0.000 1.435 8 I HN 0.466 nan 8.210 nan 0.000 0.593 9 R N 2.077 122.583 120.500 0.010 0.000 2.856 9 R HA 0.353 4.693 4.340 -0.000 0.000 0.258 9 R C -0.613 175.715 176.300 0.046 0.000 1.066 9 R CA -1.059 55.063 56.100 0.036 0.000 1.045 9 R CB 0.564 30.886 30.300 0.037 0.000 1.178 9 R HN 0.780 nan 8.270 nan 0.000 0.499 10 E N 0.131 120.377 120.200 0.077 0.000 2.529 10 E HA 0.064 4.414 4.350 -0.000 0.000 0.259 10 E C 0.357 176.988 176.600 0.051 0.000 0.966 10 E CA 1.373 57.829 56.400 0.093 0.000 0.937 10 E CB 0.141 29.920 29.700 0.133 0.000 0.923 10 E HN 0.733 nan 8.360 nan 0.000 0.468 11 G N 4.243 113.069 108.800 0.044 0.000 2.391 11 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.204 11 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.204 11 G C 0.232 175.141 174.900 0.015 0.000 1.012 11 G CA -0.024 45.089 45.100 0.021 0.000 0.651 11 G HN 0.646 nan 8.290 nan 0.000 0.494 12 N N 2.311 121.021 118.700 0.016 0.000 2.475 12 N HA 0.332 5.072 4.740 -0.000 0.000 0.267 12 N C -0.972 174.542 175.510 0.006 0.000 1.169 12 N CA -1.078 51.976 53.050 0.007 0.000 0.947 12 N CB 1.607 40.095 38.487 0.002 0.000 1.061 12 N HN 0.077 nan 8.380 nan 0.000 0.466 13 P HA -0.074 nan 4.420 nan 0.000 0.220 13 P C 0.857 178.156 177.300 -0.001 0.000 1.144 13 P CA 1.255 64.355 63.100 0.000 0.000 0.800 13 P CB 0.253 31.952 31.700 -0.002 0.000 0.772 14 T N -0.602 113.949 114.554 -0.005 0.000 2.881 14 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 14 T C 1.557 176.253 174.700 -0.007 0.000 1.068 14 T CA 0.898 62.993 62.100 -0.009 0.000 1.131 14 T CB -0.693 68.165 68.868 -0.016 0.000 0.871 14 T HN 0.149 nan 8.240 nan 0.000 0.479 15 L N 0.154 121.377 121.223 -0.001 0.000 2.376 15 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 15 L C 2.393 179.274 176.870 0.017 0.000 1.133 15 L CA 0.704 55.553 54.840 0.014 0.000 0.816 15 L CB -0.226 41.851 42.059 0.031 0.000 0.933 15 L HN 0.019 nan 8.230 nan 0.000 0.449 16 R N 0.013 120.515 120.500 0.004 0.000 2.362 16 R HA 0.205 4.545 4.340 -0.000 0.000 0.227 16 R C 0.134 176.430 176.300 -0.007 0.000 0.905 16 R CA 0.094 56.190 56.100 -0.007 0.000 1.067 16 R CB 0.061 30.356 30.300 -0.008 0.000 1.078 16 R HN 0.445 nan 8.270 nan 0.000 0.516 17 E N 0.557 120.756 120.200 -0.002 0.000 2.314 17 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 17 E C -0.447 176.154 176.600 0.002 0.000 1.093 17 E CA -0.669 55.730 56.400 -0.002 0.000 0.908 17 E CB 1.820 31.520 29.700 -0.001 0.000 1.091 17 E HN -0.265 nan 8.360 nan 0.000 0.425 18 V N 1.949 121.864 119.914 0.003 0.000 2.432 18 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 18 V C 0.408 176.510 176.094 0.012 0.000 1.046 18 V CA -0.534 61.771 62.300 0.008 0.000 0.945 18 V CB 0.715 32.543 31.823 0.007 0.000 0.992 18 V HN 0.762 nan 8.190 nan 0.000 0.471 19 A N 6.294 129.124 122.820 0.017 0.000 2.466 19 A HA 0.370 4.690 4.320 -0.000 0.000 0.238 19 A C 0.389 177.987 177.584 0.024 0.000 1.074 19 A CA -0.214 51.834 52.037 0.018 0.000 0.774 19 A CB 0.160 19.172 19.000 0.021 0.000 1.015 19 A HN 0.679 nan 8.150 nan 0.000 0.498 20 K N 1.446 121.861 120.400 0.025 0.000 2.205 20 K HA 0.211 4.530 4.320 -0.000 0.000 0.279 20 K C 0.161 176.785 176.600 0.041 0.000 1.027 20 K CA -0.249 56.055 56.287 0.028 0.000 0.932 20 K CB 1.200 33.714 32.500 0.023 0.000 1.032 20 K HN 0.861 nan 8.250 nan 0.000 0.466 21 E N 1.391 121.617 120.200 0.043 0.000 2.437 21 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 21 E C -0.240 176.391 176.600 0.052 0.000 1.030 21 E CA -0.308 56.126 56.400 0.056 0.000 0.934 21 E CB 0.643 30.372 29.700 0.048 0.000 0.943 21 E HN 0.322 nan 8.360 nan 0.000 0.444 22 V N 1.339 121.296 119.914 0.071 0.000 2.837 22 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 22 V C -0.071 176.027 176.094 0.006 0.000 1.059 22 V CA -0.817 61.519 62.300 0.059 0.000 1.004 22 V CB 1.768 33.666 31.823 0.126 0.000 1.045 22 V HN 0.643 nan 8.190 nan 0.000 0.465 23 S N 3.179 118.869 115.700 -0.017 0.000 2.617 23 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 23 S C -0.352 174.187 174.600 -0.101 0.000 1.292 23 S CA -0.563 57.605 58.200 -0.052 0.000 1.010 23 S CB 0.872 64.049 63.200 -0.038 0.000 0.944 23 S HN 0.673 nan 8.310 nan 0.000 0.536 24 L N 2.136 123.282 121.223 -0.128 0.000 2.401 24 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 24 L C -1.879 174.919 176.870 -0.119 0.000 0.991 24 L CA -1.827 52.912 54.840 -0.170 0.000 0.818 24 L CB 1.526 43.416 42.059 -0.281 0.000 1.321 24 L HN 0.539 nan 8.230 nan 0.000 0.413 25 P HA 0.181 nan 4.420 nan 0.000 0.270 25 P C -0.673 176.551 177.300 -0.126 0.000 1.223 25 P CA -0.498 62.529 63.100 -0.122 0.000 0.785 25 P CB 0.792 32.441 31.700 -0.086 0.000 0.923 26 L N 1.281 122.404 121.223 -0.167 0.000 2.540 26 L HA 0.011 4.351 4.340 -0.000 0.000 0.276 26 L C 1.535 178.342 176.870 -0.105 0.000 1.212 26 L CA -0.164 54.569 54.840 -0.178 0.000 0.893 26 L CB 0.014 41.882 42.059 -0.319 0.000 1.138 26 L HN 0.598 nan 8.230 nan 0.000 0.491 27 S N 1.351 117.010 115.700 -0.067 0.000 2.596 27 S HA -0.016 4.454 4.470 -0.000 0.000 0.260 27 S C 0.748 175.333 174.600 -0.025 0.000 1.336 27 S CA -0.361 57.819 58.200 -0.033 0.000 0.993 27 S CB 1.096 64.289 63.200 -0.012 0.000 0.923 27 S HN 0.712 nan 8.310 nan 0.000 0.567 28 E N -0.222 119.973 120.200 -0.009 0.000 2.442 28 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 28 E C 1.768 178.382 176.600 0.022 0.000 1.030 28 E CA 0.725 57.127 56.400 0.003 0.000 0.869 28 E CB -0.092 29.611 29.700 0.005 0.000 0.857 28 E HN 0.827 nan 8.360 nan 0.000 0.505 29 E N 0.114 120.329 120.200 0.025 0.000 2.076 29 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 29 E C 0.959 177.597 176.600 0.063 0.000 0.979 29 E CA 1.329 57.752 56.400 0.038 0.000 0.807 29 E CB 0.047 29.765 29.700 0.030 0.000 0.761 29 E HN 0.215 nan 8.360 nan 0.000 0.454 30 D N 0.536 120.978 120.400 0.069 0.000 2.178 30 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 30 D C 1.952 178.380 176.300 0.213 0.000 0.974 30 D CA 0.796 54.884 54.000 0.147 0.000 0.841 30 D CB -0.008 40.870 40.800 0.130 0.000 0.953 30 D HN 0.326 nan 8.370 nan 0.000 0.478 31 I N 0.171 120.800 120.570 0.098 0.000 2.353 31 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 31 I C 2.218 178.411 176.117 0.128 0.000 1.119 31 I CA 0.568 61.934 61.300 0.111 0.000 1.417 31 I CB -0.044 37.969 38.000 0.022 0.000 1.078 31 I HN -0.118 nan 8.210 nan 0.000 0.421 32 S N 0.955 116.709 115.700 0.090 0.000 2.368 32 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 32 S C 1.923 176.570 174.600 0.078 0.000 1.030 32 S CA 1.179 59.425 58.200 0.076 0.000 0.999 32 S CB -0.335 62.904 63.200 0.066 0.000 0.844 32 S HN 0.285 nan 8.310 nan 0.000 0.459 33 L N 2.067 123.341 121.223 0.086 0.000 2.012 33 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 33 L C 2.228 179.131 176.870 0.055 0.000 1.073 33 L CA 2.125 57.003 54.840 0.062 0.000 0.748 33 L CB -1.378 40.719 42.059 0.062 0.000 0.891 33 L HN 0.299 nan 8.230 nan 0.000 0.431 34 G N 0.096 108.960 108.800 0.108 0.000 2.514 34 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 34 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 34 G C 1.453 176.383 174.900 0.051 0.000 1.198 34 G CA 1.042 46.187 45.100 0.075 0.000 0.780 34 G HN 0.635 nan 8.290 nan 0.000 0.565 35 K N 0.577 121.017 120.400 0.068 0.000 2.486 35 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 35 K C 1.929 178.522 176.600 -0.012 0.000 1.033 35 K CA 1.280 57.581 56.287 0.023 0.000 1.004 35 K CB 0.087 32.597 32.500 0.017 0.000 0.798 35 K HN 0.488 nan 8.250 nan 0.000 0.495 36 E N 1.237 121.441 120.200 0.007 0.000 2.122 36 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 36 E C 1.954 178.580 176.600 0.043 0.000 0.977 36 E CA 0.565 56.971 56.400 0.010 0.000 0.820 36 E CB 0.023 29.741 29.700 0.032 0.000 0.770 36 E HN 0.336 nan 8.360 nan 0.000 0.462 37 M N 0.601 120.219 119.600 0.030 0.000 2.132 37 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 37 M C 2.396 178.752 176.300 0.093 0.000 1.065 37 M CA 0.987 56.313 55.300 0.044 0.000 1.122 37 M CB -0.108 32.483 32.600 -0.015 0.000 1.365 37 M HN 0.243 nan 8.290 nan 0.000 0.411 38 L N 0.118 121.362 121.223 0.034 0.000 2.093 38 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 38 L C 2.186 179.033 176.870 -0.038 0.000 1.085 38 L CA 1.799 56.644 54.840 0.007 0.000 0.755 38 L CB -0.455 41.600 42.059 -0.007 0.000 0.904 38 L HN 0.279 nan 8.230 nan 0.000 0.435 39 E N -0.155 120.027 120.200 -0.030 0.000 2.150 39 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 39 E C 1.896 178.471 176.600 -0.042 0.000 0.985 39 E CA 1.206 57.562 56.400 -0.073 0.000 0.814 39 E CB -0.461 29.184 29.700 -0.090 0.000 0.752 39 E HN 0.463 nan 8.360 nan 0.000 0.466 40 F N 0.587 120.491 119.950 -0.076 0.000 2.095 40 F HA -0.163 4.364 4.527 0.000 0.000 0.298 40 F C 1.740 177.507 175.800 -0.055 0.000 1.104 40 F CA 1.539 59.509 58.000 -0.051 0.000 1.232 40 F CB -0.337 38.644 39.000 -0.032 0.000 0.987 40 F HN 0.029 nan 8.300 nan 0.000 0.475 41 L N 0.264 121.431 121.223 -0.094 0.000 2.012 41 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 41 L C 2.531 179.243 176.870 -0.264 0.000 1.073 41 L CA 1.814 56.553 54.840 -0.168 0.000 0.748 41 L CB -0.813 41.272 42.059 0.044 0.000 0.891 41 L HN 0.105 nan 8.230 nan 0.000 0.431 42 K N -0.212 119.984 120.400 -0.340 0.000 2.057 42 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 42 K C 1.932 178.377 176.600 -0.259 0.000 1.049 42 K CA 1.317 57.349 56.287 -0.426 0.000 0.931 42 K CB -0.206 32.000 32.500 -0.491 0.000 0.714 42 K HN 0.269 nan 8.250 nan 0.000 0.440 43 N N 0.609 119.154 118.700 -0.259 0.000 2.188 43 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 43 N C 1.805 177.163 175.510 -0.254 0.000 1.018 43 N CA 1.609 54.528 53.050 -0.220 0.000 0.858 43 N CB -0.243 38.130 38.487 -0.191 0.000 0.989 43 N HN 0.207 nan 8.380 nan 0.000 0.426 44 S N -0.071 115.391 115.700 -0.397 0.000 2.481 44 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 44 S C 1.513 176.007 174.600 -0.176 0.000 0.996 44 S CA 0.591 58.581 58.200 -0.351 0.000 0.942 44 S CB -0.060 62.800 63.200 -0.565 0.000 0.768 44 S HN 0.316 nan 8.310 nan 0.000 0.520 45 Q N 0.443 120.163 119.800 -0.132 0.000 2.356 45 Q HA 0.238 4.578 4.340 -0.000 0.000 0.205 45 Q C -0.432 175.546 176.000 -0.037 0.000 0.901 45 Q CA 0.120 55.895 55.803 -0.047 0.000 0.938 45 Q CB 0.174 28.928 28.738 0.027 0.000 1.081 45 Q HN 0.627 nan 8.270 nan 0.000 0.517 46 D N 1.308 121.670 120.400 -0.063 0.000 2.313 46 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 46 D C -1.514 174.759 176.300 -0.045 0.000 1.142 46 D CA -2.226 51.747 54.000 -0.046 0.000 0.847 46 D CB 1.293 42.059 40.800 -0.056 0.000 1.082 46 D HN -0.152 nan 8.370 nan 0.000 0.480 47 P HA -0.203 nan 4.420 nan 0.000 0.216 47 P C 1.508 178.792 177.300 -0.027 0.000 1.153 47 P CA 1.168 64.254 63.100 -0.024 0.000 0.858 47 P CB 0.308 32.000 31.700 -0.014 0.000 0.789 48 I N -0.071 120.482 120.570 -0.028 0.000 2.142 48 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 48 I C 2.579 178.669 176.117 -0.046 0.000 1.078 48 I CA 1.660 62.941 61.300 -0.031 0.000 1.343 48 I CB -0.642 37.343 38.000 -0.026 0.000 1.046 48 I HN -0.069 nan 8.210 nan 0.000 0.405 49 K N 0.989 121.358 120.400 -0.053 0.000 2.097 49 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 49 K C 2.274 178.824 176.600 -0.083 0.000 1.050 49 K CA 1.336 57.582 56.287 -0.068 0.000 0.938 49 K CB -0.222 32.237 32.500 -0.069 0.000 0.718 49 K HN 0.294 nan 8.250 nan 0.000 0.442 50 A N 1.819 124.591 122.820 -0.079 0.000 1.933 50 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 50 A C 1.904 179.458 177.584 -0.050 0.000 1.175 50 A CA 1.494 53.486 52.037 -0.075 0.000 0.628 50 A CB -0.322 18.639 19.000 -0.066 0.000 0.814 50 A HN 0.294 nan 8.150 nan 0.000 0.444 51 E N -0.604 119.569 120.200 -0.044 0.000 2.107 51 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 51 E C 1.883 178.407 176.600 -0.127 0.000 0.982 51 E CA 0.992 57.376 56.400 -0.026 0.000 0.809 51 E CB -0.043 29.652 29.700 -0.009 0.000 0.756 51 E HN 0.511 nan 8.360 nan 0.000 0.459 52 E N 0.247 120.352 120.200 -0.158 0.000 2.216 52 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 52 E C 1.788 178.157 176.600 -0.385 0.000 0.988 52 E CA 0.613 56.871 56.400 -0.236 0.000 0.834 52 E CB 0.250 29.875 29.700 -0.125 0.000 0.772 52 E HN 0.304 nan 8.360 nan 0.000 0.479 53 L N 0.264 121.322 121.223 -0.275 0.000 2.607 53 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 53 L C -0.330 176.462 176.870 -0.129 0.000 1.123 53 L CA -0.155 54.567 54.840 -0.197 0.000 0.890 53 L CB -0.203 41.813 42.059 -0.071 0.000 1.103 53 L HN 0.100 nan 8.230 nan 0.000 0.468 54 H N 0.296 119.377 119.070 0.018 0.000 2.672 54 H HA -0.113 4.443 4.556 -0.000 0.000 0.325 54 H C -0.400 174.952 175.328 0.041 0.000 1.158 54 H CA 0.544 56.608 56.048 0.026 0.000 1.134 54 H CB -1.861 27.920 29.762 0.031 0.000 1.553 54 H HN 0.269 nan 8.280 nan 0.000 0.419 55 L N 0.479 121.759 121.223 0.096 0.000 2.334 55 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 55 L C 1.072 177.969 176.870 0.046 0.000 1.013 55 L CA -0.729 54.154 54.840 0.072 0.000 0.816 55 L CB 2.031 44.055 42.059 -0.058 0.000 1.278 55 L HN 0.034 nan 8.230 nan 0.000 0.431 56 R N 0.572 121.125 120.500 0.089 0.000 2.349 56 R HA 0.373 4.713 4.340 -0.000 0.000 0.299 56 R C 0.131 176.447 176.300 0.027 0.000 1.027 56 R CA -0.511 55.632 56.100 0.072 0.000 0.958 56 R CB 1.571 31.938 30.300 0.111 0.000 1.047 56 R HN 0.848 nan 8.270 nan 0.000 0.468 57 G N 0.846 109.646 108.800 -0.000 0.000 2.432 57 G HA2 0.356 4.316 3.960 -0.000 0.000 0.239 57 G HA3 0.356 4.316 3.960 -0.000 0.000 0.239 57 G C -0.272 174.638 174.900 0.018 0.000 1.291 57 G CA -0.100 44.983 45.100 -0.028 0.000 0.863 57 G HN 0.660 nan 8.290 nan 0.000 0.560 58 G N -0.849 107.952 108.800 0.002 0.000 2.696 58 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 58 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 58 G C 0.230 175.160 174.900 0.049 0.000 1.398 58 G CA 0.149 45.290 45.100 0.068 0.000 0.920 58 G HN 1.369 nan 8.290 nan 0.000 0.492 59 V N -1.713 118.219 119.914 0.031 0.000 3.556 59 V HA 0.700 4.820 4.120 -0.000 0.000 0.287 59 V C 0.722 176.806 176.094 -0.016 0.000 1.422 59 V CA 0.634 62.942 62.300 0.012 0.000 1.038 59 V CB 0.294 32.098 31.823 -0.032 0.000 0.850 59 V HN 1.258 nan 8.190 nan 0.000 0.437 60 G N 0.188 108.987 108.800 -0.002 0.000 2.690 60 G HA2 0.710 4.670 3.960 -0.000 0.000 0.293 60 G HA3 0.710 4.670 3.960 -0.000 0.000 0.293 60 G C -2.246 172.693 174.900 0.064 0.000 1.399 60 G CA -0.722 44.379 45.100 0.003 0.000 0.890 60 G HN 0.376 nan 8.290 nan 0.000 0.485 61 L N 0.242 121.497 121.223 0.052 0.000 2.592 61 L HA 0.820 5.160 4.340 -0.000 0.000 0.258 61 L C -0.648 176.211 176.870 -0.018 0.000 0.926 61 L CA -0.439 54.415 54.840 0.023 0.000 0.885 61 L CB 1.893 43.963 42.059 0.018 0.000 1.380 61 L HN 1.221 nan 8.230 nan 0.000 0.415 62 A N 2.874 125.654 122.820 -0.068 0.000 2.350 62 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 62 A C 0.917 178.429 177.584 -0.121 0.000 1.118 62 A CA -0.035 51.957 52.037 -0.075 0.000 0.783 62 A CB 1.486 20.468 19.000 -0.030 0.000 1.236 62 A HN 1.403 nan 8.150 nan 0.000 0.457 63 A N 2.559 125.325 122.820 -0.090 0.000 1.986 63 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 63 A C -0.539 176.991 177.584 -0.089 0.000 1.171 63 A CA 2.272 54.260 52.037 -0.083 0.000 0.640 63 A CB -1.509 17.459 19.000 -0.052 0.000 0.811 63 A HN 0.589 nan 8.150 nan 0.000 0.451 64 P HA -0.138 nan 4.420 nan 0.000 0.222 64 P C 1.254 178.476 177.300 -0.130 0.000 1.147 64 P CA 1.177 64.224 63.100 -0.089 0.000 0.790 64 P CB -0.056 31.604 31.700 -0.066 0.000 0.780 65 Q N -1.195 118.488 119.800 -0.196 0.000 2.378 65 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 65 Q C 1.382 177.291 176.000 -0.151 0.000 0.954 65 Q CA 0.698 56.378 55.803 -0.204 0.000 0.901 65 Q CB -0.223 28.353 28.738 -0.271 0.000 0.981 65 Q HN 0.329 nan 8.270 nan 0.000 0.483 66 L N -0.081 121.062 121.223 -0.135 0.000 2.667 66 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 66 L C -0.016 176.809 176.870 -0.074 0.000 1.138 66 L CA -0.150 54.622 54.840 -0.113 0.000 0.921 66 L CB 0.459 42.450 42.059 -0.114 0.000 1.180 66 L HN 0.125 nan 8.230 nan 0.000 0.487 67 D N 0.975 121.334 120.400 -0.068 0.000 3.051 67 D HA -0.176 4.464 4.640 -0.000 0.000 0.218 67 D C -0.205 176.075 176.300 -0.033 0.000 1.129 67 D CA 0.711 54.685 54.000 -0.044 0.000 0.868 67 D CB -0.984 39.796 40.800 -0.035 0.000 1.100 67 D HN 0.258 nan 8.370 nan 0.000 0.429 68 I N 1.147 121.694 120.570 -0.037 0.000 2.405 68 I HA 0.102 4.272 4.170 -0.000 0.000 0.280 68 I C 0.887 176.993 176.117 -0.018 0.000 1.027 68 I CA -0.462 60.825 61.300 -0.022 0.000 1.161 68 I CB 1.664 39.652 38.000 -0.019 0.000 1.300 68 I HN -0.112 nan 8.210 nan 0.000 0.463 69 S N 6.812 122.506 115.700 -0.009 0.000 3.844 69 S HA 0.140 4.610 4.470 -0.000 0.000 0.193 69 S C 0.064 174.668 174.600 0.008 0.000 1.255 69 S CA 0.024 58.222 58.200 -0.003 0.000 1.028 69 S CB -0.795 62.405 63.200 -0.000 0.000 1.436 69 S HN 0.430 nan 8.310 nan 0.000 0.442 70 K N 1.539 121.944 120.400 0.008 0.000 2.316 70 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 70 K C -0.338 176.275 176.600 0.023 0.000 0.934 70 K CA -0.852 55.450 56.287 0.025 0.000 0.802 70 K CB 1.454 33.977 32.500 0.038 0.000 1.171 70 K HN 0.203 nan 8.250 nan 0.000 0.426 71 R N 2.776 123.301 120.500 0.042 0.000 3.641 71 R HA 0.173 4.513 4.340 -0.000 0.000 0.189 71 R C -0.345 175.970 176.300 0.025 0.000 1.706 71 R CA 0.372 56.498 56.100 0.042 0.000 1.311 71 R CB -0.835 29.506 30.300 0.068 0.000 1.330 71 R HN 0.382 nan 8.270 nan 0.000 0.727 72 I N 3.259 123.807 120.570 -0.037 0.000 2.499 72 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 72 I C -0.012 176.013 176.117 -0.153 0.000 1.048 72 I CA -1.055 60.147 61.300 -0.164 0.000 1.062 72 I CB 1.841 39.722 38.000 -0.198 0.000 1.238 72 I HN 0.280 nan 8.210 nan 0.000 0.426 73 I N 2.412 122.869 120.570 -0.189 0.000 2.934 73 I HA 1.008 5.178 4.170 -0.000 0.000 0.306 73 I C -0.937 175.084 176.117 -0.160 0.000 1.110 73 I CA -0.715 60.508 61.300 -0.128 0.000 1.019 73 I CB 2.352 40.308 38.000 -0.073 0.000 1.227 73 I HN 0.569 nan 8.210 nan 0.000 0.434 74 A N 3.879 126.641 122.820 -0.098 0.000 2.435 74 A HA 0.881 5.201 4.320 -0.000 0.000 0.304 74 A C -0.824 176.734 177.584 -0.042 0.000 1.064 74 A CA -0.529 51.462 52.037 -0.076 0.000 0.727 74 A CB 1.904 20.882 19.000 -0.036 0.000 1.284 74 A HN 1.466 nan 8.150 nan 0.000 0.415 75 V N -0.293 119.596 119.914 -0.041 0.000 2.777 75 V HA 0.760 4.880 4.120 -0.000 0.000 0.306 75 V C -1.135 174.980 176.094 0.034 0.000 1.112 75 V CA -0.519 61.763 62.300 -0.030 0.000 0.917 75 V CB 1.485 33.248 31.823 -0.101 0.000 1.018 75 V HN 1.164 nan 8.190 nan 0.000 0.426 76 H N 3.133 122.166 119.070 -0.060 0.000 2.917 76 H HA 0.716 5.272 4.556 -0.000 0.000 0.279 76 H C -1.475 173.831 175.328 -0.036 0.000 1.211 76 H CA -0.300 55.722 56.048 -0.044 0.000 1.534 76 H CB 1.516 31.257 29.762 -0.034 0.000 1.581 76 H HN 0.724 nan 8.280 nan 0.000 0.510 77 V N 7.897 127.657 119.914 -0.255 0.000 2.304 77 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 77 V C -1.939 174.035 176.094 -0.201 0.000 1.036 77 V CA -1.498 60.705 62.300 -0.162 0.000 0.840 77 V CB 0.844 32.596 31.823 -0.117 0.000 1.036 77 V HN 0.698 nan 8.190 nan 0.000 0.466 78 P HA 0.121 nan 4.420 nan 0.000 0.272 78 P C 0.164 177.435 177.300 -0.048 0.000 1.223 78 P CA 0.203 63.221 63.100 -0.136 0.000 0.784 78 P CB 1.221 32.884 31.700 -0.062 0.000 0.923 89 L N 2.027 123.189 121.223 -0.102 0.000 2.620 89 L HA 0.826 5.166 4.340 -0.000 0.000 0.261 89 L C -1.379 175.428 176.870 -0.105 0.000 0.978 89 L CA 0.267 55.053 54.840 -0.090 0.000 0.897 89 L CB 1.750 43.754 42.059 -0.093 0.000 1.207 89 L HN 0.326 nan 8.230 nan 0.000 0.425 90 S N 3.266 118.944 115.700 -0.036 0.000 2.775 90 S HA 0.865 5.335 4.470 -0.000 0.000 0.277 90 S C -0.862 173.761 174.600 0.039 0.000 1.156 90 S CA 0.128 58.371 58.200 0.072 0.000 1.081 90 S CB 0.951 64.291 63.200 0.233 0.000 1.054 90 S HN 0.910 nan 8.310 nan 0.000 0.482 91 T N 2.697 117.252 114.554 0.003 0.000 2.733 91 T HA 0.527 4.877 4.350 -0.000 0.000 0.312 91 T C -1.911 172.755 174.700 -0.057 0.000 1.590 91 T CA -0.334 61.754 62.100 -0.020 0.000 1.005 91 T CB 1.110 69.941 68.868 -0.062 0.000 1.528 91 T HN 0.443 nan 8.240 nan 0.000 0.496 92 V N 3.245 123.143 119.914 -0.025 0.000 2.495 92 V HA 0.630 4.750 4.120 -0.000 0.000 0.298 92 V C -0.239 175.791 176.094 -0.107 0.000 1.031 92 V CA -0.671 61.571 62.300 -0.097 0.000 0.871 92 V CB 1.579 33.371 31.823 -0.052 0.000 0.988 92 V HN 0.818 nan 8.190 nan 0.000 0.432 93 M N 4.964 124.414 119.600 -0.250 0.000 2.243 93 M HA 0.533 5.013 4.480 -0.000 0.000 0.324 93 M C -1.622 174.603 176.300 -0.125 0.000 1.031 93 M CA -0.404 54.823 55.300 -0.123 0.000 0.949 93 M CB 1.763 34.160 32.600 -0.338 0.000 1.615 93 M HN 0.523 nan 8.290 nan 0.000 0.430 94 Y N 2.524 122.983 120.300 0.264 0.000 2.328 94 Y HA 0.301 4.851 4.550 -0.000 0.000 0.337 94 Y C 0.561 176.627 175.900 0.278 0.000 1.008 94 Y CA -0.549 57.685 58.100 0.222 0.000 1.129 94 Y CB 0.909 39.494 38.460 0.208 0.000 1.185 94 Y HN 0.733 nan 8.280 nan 0.000 0.476 95 N N 1.428 120.305 118.700 0.296 0.000 2.725 95 N HA -0.144 4.596 4.740 -0.000 0.000 0.251 95 N C -2.806 172.850 175.510 0.244 0.000 1.031 95 N CA 0.245 53.446 53.050 0.250 0.000 0.720 95 N CB -1.105 37.553 38.487 0.285 0.000 0.930 95 N HN 0.418 nan 8.380 nan 0.000 0.543 96 P HA 0.136 nan 4.420 nan 0.000 0.268 96 P C -0.140 177.236 177.300 0.126 0.000 1.205 96 P CA 0.538 63.738 63.100 0.166 0.000 0.771 96 P CB 1.007 32.753 31.700 0.077 0.000 0.858 97 K N 3.022 123.497 120.400 0.124 0.000 2.513 97 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 97 K C -0.742 175.909 176.600 0.085 0.000 0.939 97 K CA -0.779 55.564 56.287 0.094 0.000 0.793 97 K CB 1.448 34.003 32.500 0.091 0.000 1.241 97 K HN 0.359 nan 8.250 nan 0.000 0.431 98 I N 6.920 127.535 120.570 0.074 0.000 2.322 98 I HA 0.064 4.234 4.170 -0.000 0.000 0.292 98 I C 1.083 177.244 176.117 0.074 0.000 1.060 98 I CA -0.271 61.075 61.300 0.077 0.000 1.309 98 I CB 0.716 38.764 38.000 0.080 0.000 1.415 98 I HN 0.610 nan 8.210 nan 0.000 0.492 99 L N 3.927 125.189 121.223 0.065 0.000 2.209 99 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 99 L C 1.031 177.928 176.870 0.046 0.000 1.094 99 L CA 0.724 55.594 54.840 0.049 0.000 0.790 99 L CB -0.224 41.855 42.059 0.032 0.000 0.932 99 L HN 0.628 nan 8.230 nan 0.000 0.447 100 S N -1.033 114.698 115.700 0.051 0.000 2.570 100 S HA 0.505 4.975 4.470 -0.000 0.000 0.270 100 S C -1.594 173.032 174.600 0.044 0.000 1.149 100 S CA -0.746 57.462 58.200 0.014 0.000 0.837 100 S CB 1.463 64.641 63.200 -0.037 0.000 1.124 100 S HN 0.391 nan 8.310 nan 0.000 0.465 101 H N -0.163 118.826 119.070 -0.136 0.000 3.046 101 H HA 0.602 5.158 4.556 -0.000 0.000 0.363 101 H C -0.627 174.590 175.328 -0.184 0.000 1.203 101 H CA -0.469 55.457 56.048 -0.203 0.000 1.169 101 H CB 0.840 30.294 29.762 -0.513 0.000 1.851 101 H HN 0.706 nan 8.280 nan 0.000 0.546 102 S N 0.662 116.314 115.700 -0.081 0.000 2.600 102 S HA 0.141 4.611 4.470 -0.000 0.000 0.265 102 S C 1.209 175.787 174.600 -0.037 0.000 1.325 102 S CA -0.187 57.969 58.200 -0.074 0.000 1.002 102 S CB 1.172 64.376 63.200 0.007 0.000 0.921 102 S HN 0.449 nan 8.310 nan 0.000 0.554 103 V N 0.826 120.718 119.914 -0.036 0.000 2.379 103 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 103 V C 1.648 177.784 176.094 0.071 0.000 1.044 103 V CA 1.640 63.946 62.300 0.011 0.000 1.036 103 V CB -1.021 30.796 31.823 -0.009 0.000 0.664 103 V HN 0.940 nan 8.190 nan 0.000 0.453 104 Q N 0.759 120.592 119.800 0.054 0.000 2.364 104 Q HA 0.046 4.386 4.340 -0.000 0.000 0.267 104 Q C -0.835 175.221 176.000 0.093 0.000 0.999 104 Q CA 0.104 55.943 55.803 0.059 0.000 0.886 104 Q CB 0.580 29.338 28.738 0.034 0.000 1.243 104 Q HN 0.453 nan 8.270 nan 0.000 0.415 105 D N 1.008 121.449 120.400 0.070 0.000 2.384 105 D HA 0.756 5.396 4.640 -0.000 0.000 0.250 105 D C -1.152 175.157 176.300 0.014 0.000 1.029 105 D CA -0.317 53.717 54.000 0.057 0.000 0.990 105 D CB 1.797 42.617 40.800 0.035 0.000 1.175 105 D HN 0.658 nan 8.370 nan 0.000 0.532 106 A N -0.451 122.363 122.820 -0.010 0.000 2.602 106 A HA 0.766 5.086 4.320 -0.000 0.000 0.290 106 A C -1.089 176.464 177.584 -0.052 0.000 1.114 106 A CA -0.608 51.411 52.037 -0.029 0.000 0.683 106 A CB 1.166 20.162 19.000 -0.006 0.000 1.281 106 A HN 0.867 nan 8.150 nan 0.000 0.416 107 C N -0.596 118.663 119.300 -0.068 0.000 3.285 107 C HA 0.755 5.215 4.460 -0.000 0.000 0.325 107 C C -1.251 173.711 174.990 -0.045 0.000 1.304 107 C CA -0.917 58.063 59.018 -0.062 0.000 1.319 107 C CB 0.007 27.683 27.740 -0.106 0.000 1.640 107 C HN 0.933 nan 8.230 nan 0.000 0.477 108 L N 2.742 123.977 121.223 0.019 0.000 2.281 108 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 108 L C 1.642 178.568 176.870 0.094 0.000 1.074 108 L CA 0.558 55.426 54.840 0.047 0.000 0.817 108 L CB 1.290 43.396 42.059 0.079 0.000 1.168 108 L HN 1.143 nan 8.230 nan 0.000 0.434 109 G N 2.139 110.977 108.800 0.063 0.000 2.446 109 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 109 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 109 G C 1.097 176.155 174.900 0.264 0.000 1.168 109 G CA 0.275 45.484 45.100 0.182 0.000 0.771 109 G HN 0.740 nan 8.290 nan 0.000 0.551 110 E N 0.917 121.197 120.200 0.134 0.000 2.478 110 E HA 0.198 4.548 4.350 -0.000 0.000 0.198 110 E C 1.452 178.117 176.600 0.110 0.000 1.046 110 E CA 0.481 56.944 56.400 0.106 0.000 0.870 110 E CB -0.215 29.509 29.700 0.041 0.000 0.818 110 E HN 0.518 nan 8.360 nan 0.000 0.527 111 G N 1.701 110.583 108.800 0.136 0.000 2.746 111 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.685 111 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.685 111 G C -0.840 174.030 174.900 -0.050 0.000 1.350 111 G CA -0.643 44.501 45.100 0.074 0.000 0.837 111 G HN 0.149 nan 8.290 nan 0.000 0.564 112 E N -0.389 119.683 120.200 -0.213 0.000 2.283 112 E HA 0.569 4.919 4.350 -0.000 0.000 0.271 112 E C 0.873 177.176 176.600 -0.496 0.000 1.031 112 E CA -0.075 56.123 56.400 -0.335 0.000 0.868 112 E CB 1.437 30.934 29.700 -0.337 0.000 1.094 112 E HN 0.858 nan 8.360 nan 0.000 0.401 113 G N -0.105 108.507 108.800 -0.313 0.000 2.601 113 G HA2 0.510 4.470 3.960 -0.000 0.000 0.317 113 G HA3 0.510 4.470 3.960 -0.000 0.000 0.317 113 G C -1.347 173.521 174.900 -0.055 0.000 1.246 113 G CA -0.381 44.617 45.100 -0.170 0.000 1.012 113 G HN 0.578 nan 8.290 nan 0.000 0.494 114 C N 1.203 120.584 119.300 0.136 0.000 3.029 114 C HA 0.235 4.695 4.460 -0.000 0.000 0.396 114 C C 1.026 176.158 174.990 0.236 0.000 1.072 114 C CA -0.737 58.460 59.018 0.298 0.000 1.269 114 C CB -0.179 27.894 27.740 0.555 0.000 1.684 114 C HN 0.579 nan 8.230 nan 0.000 0.510 115 L N 3.388 124.720 121.223 0.180 0.000 2.270 115 L HA -0.061 4.279 4.340 -0.000 0.000 0.217 115 L C 2.373 179.317 176.870 0.124 0.000 1.107 115 L CA 1.776 56.702 54.840 0.143 0.000 0.772 115 L CB -1.154 40.981 42.059 0.127 0.000 0.902 115 L HN 0.775 nan 8.230 nan 0.000 0.439 116 S N -1.494 114.294 115.700 0.146 0.000 2.496 116 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 116 S C 0.797 175.496 174.600 0.165 0.000 0.996 116 S CA -0.066 58.207 58.200 0.122 0.000 0.927 116 S CB 0.351 63.612 63.200 0.101 0.000 0.774 116 S HN 0.135 nan 8.310 nan 0.000 0.524 117 V N 2.882 122.937 119.914 0.236 0.000 2.370 117 V HA 0.305 4.425 4.120 -0.000 0.000 0.279 117 V C 0.054 176.264 176.094 0.193 0.000 1.029 117 V CA -0.516 61.937 62.300 0.254 0.000 0.870 117 V CB 1.561 33.638 31.823 0.424 0.000 0.984 117 V HN 0.207 nan 8.190 nan 0.000 0.451 118 D N 3.067 123.546 120.400 0.132 0.000 2.379 118 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 118 D C 0.902 177.253 176.300 0.085 0.000 1.065 118 D CA 0.085 54.144 54.000 0.099 0.000 0.848 118 D CB 0.765 41.607 40.800 0.069 0.000 0.949 118 D HN 0.638 nan 8.370 nan 0.000 0.509 119 R N 0.615 121.167 120.500 0.086 0.000 2.573 119 R HA 0.452 4.792 4.340 -0.000 0.000 0.272 119 R C 0.133 176.496 176.300 0.105 0.000 1.009 119 R CA -0.652 55.484 56.100 0.060 0.000 1.059 119 R CB 1.597 31.901 30.300 0.006 0.000 1.112 119 R HN -0.292 nan 8.270 nan 0.000 0.517 120 E N 1.470 121.722 120.200 0.087 0.000 2.266 120 E HA 0.244 4.594 4.350 -0.000 0.000 0.277 120 E C -1.224 175.449 176.600 0.121 0.000 1.018 120 E CA -0.684 55.789 56.400 0.120 0.000 0.840 120 E CB 1.877 31.629 29.700 0.088 0.000 1.082 120 E HN 0.423 nan 8.360 nan 0.000 0.395 121 V N 6.891 126.928 119.914 0.205 0.000 2.398 121 V HA 0.246 4.366 4.120 -0.000 0.000 0.282 121 V C -2.057 174.137 176.094 0.167 0.000 1.014 121 V CA -1.437 60.970 62.300 0.179 0.000 0.838 121 V CB 1.375 33.357 31.823 0.265 0.000 1.018 121 V HN 0.582 nan 8.190 nan 0.000 0.432 122 P HA 0.571 nan 4.420 nan 0.000 0.272 122 P C 0.241 177.351 177.300 -0.317 0.000 1.223 122 P CA 0.643 63.741 63.100 -0.003 0.000 0.784 122 P CB 1.578 33.339 31.700 0.101 0.000 0.923 123 G N 0.265 108.591 108.800 -0.789 0.000 2.343 123 G HA2 0.068 4.028 3.960 -0.000 0.000 0.465 123 G HA3 0.068 4.028 3.960 -0.000 0.000 0.465 123 G C -2.089 172.452 174.900 -0.599 0.000 1.282 123 G CA -0.955 43.386 45.100 -1.264 0.000 0.996 123 G HN 0.434 nan 8.290 nan 0.000 0.521 124 Y N -1.160 118.986 120.300 -0.256 0.000 2.446 124 Y HA 0.579 5.129 4.550 -0.000 0.000 0.345 124 Y C 0.299 176.198 175.900 -0.003 0.000 0.984 124 Y CA -1.243 56.838 58.100 -0.032 0.000 1.058 124 Y CB 2.695 41.179 38.460 0.040 0.000 1.220 124 Y HN 0.368 nan 8.280 nan 0.000 0.455 125 V N 4.571 124.603 119.914 0.197 0.000 2.313 125 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 125 V C -0.356 175.742 176.094 0.006 0.000 1.017 125 V CA -0.861 61.504 62.300 0.108 0.000 0.823 125 V CB 1.011 32.906 31.823 0.121 0.000 1.010 125 V HN 0.500 nan 8.190 nan 0.000 0.443 126 V N 7.150 127.047 119.914 -0.029 0.000 2.455 126 V HA 0.447 4.567 4.120 -0.000 0.000 0.273 126 V C 0.508 176.478 176.094 -0.207 0.000 1.045 126 V CA -0.307 61.945 62.300 -0.080 0.000 0.976 126 V CB 0.572 32.372 31.823 -0.038 0.000 0.993 126 V HN 0.769 nan 8.190 nan 0.000 0.475 127 R N 2.401 122.782 120.500 -0.199 0.000 2.960 127 R HA 0.535 4.875 4.340 -0.000 0.000 0.249 127 R C -0.667 175.503 176.300 -0.216 0.000 1.192 127 R CA -1.005 54.907 56.100 -0.313 0.000 1.035 127 R CB 0.885 31.055 30.300 -0.216 0.000 1.234 127 R HN 0.652 nan 8.270 nan 0.000 0.493 128 H N 0.169 119.203 119.070 -0.059 0.000 2.683 128 H HA 0.179 4.735 4.556 -0.000 0.000 0.339 128 H C 0.977 176.311 175.328 0.011 0.000 1.081 128 H CA 0.121 56.172 56.048 0.005 0.000 1.432 128 H CB 1.328 31.112 29.762 0.036 0.000 1.462 128 H HN 0.755 nan 8.280 nan 0.000 0.557 129 A N 4.312 127.219 122.820 0.146 0.000 1.902 129 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 129 A C 0.649 178.280 177.584 0.078 0.000 1.181 129 A CA 1.271 53.355 52.037 0.079 0.000 0.623 129 A CB 0.051 19.085 19.000 0.057 0.000 0.818 129 A HN 0.633 nan 8.150 nan 0.000 0.443 130 K N -0.617 119.842 120.400 0.098 0.000 2.426 130 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 130 K C -1.026 175.632 176.600 0.096 0.000 0.941 130 K CA -0.508 55.822 56.287 0.073 0.000 0.808 130 K CB 2.325 34.850 32.500 0.041 0.000 1.265 130 K HN 0.446 nan 8.250 nan 0.000 0.432 131 I N -2.221 118.395 120.570 0.077 0.000 2.894 131 I HA 0.498 4.668 4.170 -0.000 0.000 0.302 131 I C -1.031 175.121 176.117 0.058 0.000 1.188 131 I CA -0.736 60.616 61.300 0.086 0.000 1.014 131 I CB 2.604 40.665 38.000 0.101 0.000 1.242 131 I HN 0.312 nan 8.210 nan 0.000 0.430 132 T N 3.797 118.385 114.554 0.056 0.000 2.770 132 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 132 T C -0.339 174.401 174.700 0.068 0.000 0.988 132 T CA -0.451 61.680 62.100 0.051 0.000 0.957 132 T CB 1.660 70.547 68.868 0.032 0.000 0.930 132 T HN 0.432 nan 8.240 nan 0.000 0.443 133 V N 3.012 122.980 119.914 0.090 0.000 2.628 133 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 133 V C 0.138 176.336 176.094 0.173 0.000 1.045 133 V CA -1.000 61.374 62.300 0.124 0.000 0.905 133 V CB 2.018 33.914 31.823 0.121 0.000 0.997 133 V HN 0.996 nan 8.190 nan 0.000 0.436 134 S N 3.682 119.471 115.700 0.149 0.000 2.537 134 S HA 0.946 5.416 4.470 -0.000 0.000 0.301 134 S C -1.009 173.694 174.600 0.172 0.000 1.092 134 S CA -0.532 57.711 58.200 0.071 0.000 1.048 134 S CB 1.763 64.952 63.200 -0.018 0.000 1.053 134 S HN 1.265 nan 8.310 nan 0.000 0.501 135 Y N -1.191 119.061 120.300 -0.079 0.000 2.741 135 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 135 Y C -2.378 173.458 175.900 -0.107 0.000 1.226 135 Y CA -1.737 56.353 58.100 -0.016 0.000 1.072 135 Y CB 0.409 38.914 38.460 0.075 0.000 1.331 135 Y HN 0.610 nan 8.280 nan 0.000 0.453 136 Y N 1.612 122.089 120.300 0.295 0.000 2.446 136 Y HA 0.464 5.014 4.550 -0.000 0.000 0.338 136 Y C -0.209 175.983 175.900 0.486 0.000 1.055 136 Y CA -0.622 57.608 58.100 0.217 0.000 1.101 136 Y CB 1.506 40.056 38.460 0.150 0.000 1.221 136 Y HN 0.747 nan 8.280 nan 0.000 0.460 137 D N 0.088 120.806 120.400 0.531 0.000 2.529 137 D HA 0.180 4.820 4.640 -0.000 0.000 0.273 137 D C 0.820 177.303 176.300 0.305 0.000 1.197 137 D CA -0.629 53.690 54.000 0.532 0.000 1.070 137 D CB 0.571 41.635 40.800 0.440 0.000 1.134 137 D HN 0.565 nan 8.370 nan 0.000 0.590 138 M N -0.462 119.303 119.600 0.276 0.000 2.346 138 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 138 M C 0.534 176.819 176.300 -0.025 0.000 1.064 138 M CA 1.056 56.385 55.300 0.048 0.000 1.083 138 M CB -0.413 32.271 32.600 0.141 0.000 1.399 138 M HN 0.305 nan 8.290 nan 0.000 0.435 139 N N 0.027 118.759 118.700 0.053 0.000 2.313 139 N HA 0.134 4.874 4.740 -0.000 0.000 0.207 139 N C 1.189 176.711 175.510 0.020 0.000 1.141 139 N CA 0.807 53.874 53.050 0.029 0.000 0.830 139 N CB 0.567 39.089 38.487 0.058 0.000 1.008 139 N HN 0.525 nan 8.380 nan 0.000 0.481 140 G N 1.309 110.118 108.800 0.014 0.000 2.196 140 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 140 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 140 G C 0.107 175.122 174.900 0.192 0.000 0.975 140 G CA 0.541 45.664 45.100 0.040 0.000 0.648 140 G HN 0.530 nan 8.290 nan 0.000 0.538 141 E N 0.740 121.010 120.200 0.118 0.000 2.384 141 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 141 E C 0.475 176.994 176.600 -0.135 0.000 1.012 141 E CA -0.334 56.059 56.400 -0.012 0.000 0.901 141 E CB 0.309 29.954 29.700 -0.091 0.000 0.967 141 E HN 0.352 nan 8.360 nan 0.000 0.435 142 K N 3.610 123.818 120.400 -0.321 0.000 2.174 142 K HA 0.180 4.500 4.320 -0.000 0.000 0.275 142 K C -0.821 175.306 176.600 -0.787 0.000 1.015 142 K CA -0.458 55.438 56.287 -0.652 0.000 0.933 142 K CB 0.663 32.790 32.500 -0.622 0.000 1.025 142 K HN 0.546 nan 8.250 nan 0.000 0.463 143 H N 2.175 120.844 119.070 -0.669 0.000 2.894 143 H HA 0.376 4.932 4.556 -0.000 0.000 0.368 143 H C -1.017 174.042 175.328 -0.449 0.000 1.181 143 H CA -0.874 54.816 56.048 -0.596 0.000 1.146 143 H CB 2.167 31.382 29.762 -0.911 0.000 1.839 143 H HN 0.443 nan 8.280 nan 0.000 0.557 144 K N 2.260 122.621 120.400 -0.064 0.000 2.615 144 K HA 0.395 4.715 4.320 -0.000 0.000 0.249 144 K C -1.335 175.311 176.600 0.075 0.000 0.977 144 K CA -0.360 55.928 56.287 0.002 0.000 0.833 144 K CB 1.381 33.863 32.500 -0.030 0.000 1.208 144 K HN 0.610 nan 8.250 nan 0.000 0.443 145 I N -0.034 120.612 120.570 0.127 0.000 2.865 145 I HA 0.614 4.784 4.170 -0.000 0.000 0.302 145 I C -1.188 174.974 176.117 0.076 0.000 1.140 145 I CA -1.275 60.089 61.300 0.107 0.000 1.021 145 I CB 2.218 40.304 38.000 0.144 0.000 1.233 145 I HN 0.495 nan 8.210 nan 0.000 0.427 146 R N 4.938 125.468 120.500 0.050 0.000 2.255 146 R HA 0.761 5.101 4.340 -0.000 0.000 0.326 146 R C -1.900 174.417 176.300 0.030 0.000 0.986 146 R CA -0.348 55.774 56.100 0.036 0.000 0.847 146 R CB 1.177 31.491 30.300 0.025 0.000 1.111 146 R HN 0.815 nan 8.270 nan 0.000 0.452 147 L N 4.777 126.017 121.223 0.028 0.000 2.346 147 L HA 0.599 4.939 4.340 -0.000 0.000 0.274 147 L C -0.561 176.323 176.870 0.023 0.000 1.007 147 L CA -0.953 53.897 54.840 0.017 0.000 0.818 147 L CB 2.030 44.091 42.059 0.003 0.000 1.284 147 L HN 0.734 nan 8.230 nan 0.000 0.424 148 K N 1.049 121.461 120.400 0.020 0.000 2.482 148 K HA 0.626 4.946 4.320 -0.000 0.000 0.257 148 K C -0.486 176.135 176.600 0.035 0.000 0.969 148 K CA -0.876 55.428 56.287 0.028 0.000 0.842 148 K CB 2.209 34.723 32.500 0.024 0.000 1.359 148 K HN 0.708 nan 8.250 nan 0.000 0.441 149 N N -0.579 118.146 118.700 0.042 0.000 1.192 149 N HA -0.408 4.332 4.740 -0.000 0.000 0.127 149 N C 0.452 176.022 175.510 0.100 0.000 0.811 149 N CA 1.516 54.603 53.050 0.062 0.000 0.897 149 N CB -1.125 37.399 38.487 0.061 0.000 1.110 149 N HN 0.712 nan 8.380 nan 0.000 0.573 150 Y N 2.310 122.591 120.300 -0.031 0.000 2.069 150 Y HA -0.219 4.331 4.550 -0.000 0.000 0.278 150 Y C 2.420 178.296 175.900 -0.041 0.000 1.175 150 Y CA 2.502 60.578 58.100 -0.040 0.000 1.134 150 Y CB -0.522 37.910 38.460 -0.046 0.000 0.965 150 Y HN 0.372 nan 8.280 nan 0.000 0.498 151 E N -1.297 118.878 120.200 -0.042 0.000 2.118 151 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 151 E C 2.445 178.978 176.600 -0.113 0.000 0.992 151 E CA 1.338 57.656 56.400 -0.137 0.000 0.804 151 E CB -0.354 29.310 29.700 -0.060 0.000 0.741 151 E HN 0.388 nan 8.360 nan 0.000 0.458 152 S N 0.560 116.232 115.700 -0.047 0.000 2.383 152 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 152 S C 1.973 176.547 174.600 -0.042 0.000 1.026 152 S CA 0.692 58.879 58.200 -0.022 0.000 0.981 152 S CB -0.095 63.117 63.200 0.019 0.000 0.818 152 S HN 0.174 nan 8.310 nan 0.000 0.472 153 I N 0.918 121.451 120.570 -0.062 0.000 2.353 153 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 153 I C 2.260 178.313 176.117 -0.107 0.000 1.119 153 I CA 0.704 61.963 61.300 -0.068 0.000 1.417 153 I CB -0.273 37.710 38.000 -0.029 0.000 1.078 153 I HN 0.189 nan 8.210 nan 0.000 0.421 154 V N 0.364 120.139 119.914 -0.231 0.000 2.295 154 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 154 V C 2.430 178.459 176.094 -0.109 0.000 1.049 154 V CA 1.546 63.691 62.300 -0.258 0.000 1.024 154 V CB -0.443 31.126 31.823 -0.423 0.000 0.648 154 V HN 0.225 nan 8.190 nan 0.000 0.447 155 V N -0.414 119.437 119.914 -0.104 0.000 2.343 155 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 155 V C 2.476 178.561 176.094 -0.014 0.000 1.051 155 V CA 2.026 64.290 62.300 -0.060 0.000 1.036 155 V CB -0.726 31.055 31.823 -0.070 0.000 0.654 155 V HN 0.590 nan 8.190 nan 0.000 0.451 156 Q N -0.756 119.035 119.800 -0.015 0.000 2.124 156 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 156 Q C 2.192 178.192 176.000 -0.000 0.000 0.977 156 Q CA 2.124 57.918 55.803 -0.016 0.000 0.850 156 Q CB -0.317 28.387 28.738 -0.056 0.000 0.901 156 Q HN 0.831 nan 8.270 nan 0.000 0.429 157 H N 0.434 119.449 119.070 -0.092 0.000 2.387 157 H HA -0.097 4.459 4.556 0.000 0.000 0.299 157 H C 1.674 176.942 175.328 -0.099 0.000 1.090 157 H CA 1.307 57.295 56.048 -0.101 0.000 1.332 157 H CB 0.438 30.146 29.762 -0.091 0.000 1.386 157 H HN 0.099 nan 8.280 nan 0.000 0.516 158 E N 0.220 120.529 120.200 0.182 0.000 2.216 158 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 158 E C 2.278 178.941 176.600 0.105 0.000 0.988 158 E CA 0.534 57.053 56.400 0.197 0.000 0.834 158 E CB 0.166 29.939 29.700 0.122 0.000 0.772 158 E HN 0.646 nan 8.360 nan 0.000 0.479 159 I N 1.084 121.677 120.570 0.038 0.000 2.500 159 I HA -0.165 4.005 4.170 -0.000 0.000 0.252 159 I C 1.615 177.735 176.117 0.006 0.000 1.142 159 I CA 0.616 61.932 61.300 0.026 0.000 1.451 159 I CB -0.026 37.985 38.000 0.019 0.000 1.093 159 I HN -0.100 nan 8.210 nan 0.000 0.430 160 D N 0.243 120.612 120.400 -0.051 0.000 2.144 160 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 160 D C 2.068 178.312 176.300 -0.094 0.000 0.984 160 D CA 1.229 55.169 54.000 -0.100 0.000 0.834 160 D CB -0.230 40.460 40.800 -0.183 0.000 0.955 160 D HN 0.332 nan 8.370 nan 0.000 0.465 161 H N 0.725 119.754 119.070 -0.068 0.000 2.352 161 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 161 H C 2.119 177.423 175.328 -0.040 0.000 1.097 161 H CA 0.886 56.898 56.048 -0.059 0.000 1.311 161 H CB -0.292 29.455 29.762 -0.026 0.000 1.377 161 H HN 0.342 nan 8.280 nan 0.000 0.504 162 I N -1.779 118.854 120.570 0.105 0.000 3.550 162 I HA 0.008 4.178 4.170 -0.000 0.000 0.295 162 I C 0.207 176.344 176.117 0.032 0.000 1.291 162 I CA 0.767 62.099 61.300 0.054 0.000 1.298 162 I CB -0.003 38.022 38.000 0.043 0.000 1.026 162 I HN -0.054 nan 8.210 nan 0.000 0.491 163 N N 1.485 120.197 118.700 0.020 0.000 2.197 163 N HA 0.187 4.927 4.740 -0.000 0.000 0.228 163 N C 1.215 176.714 175.510 -0.018 0.000 1.212 163 N CA 0.745 53.795 53.050 0.000 0.000 0.883 163 N CB 1.293 39.775 38.487 -0.007 0.000 1.107 163 N HN 0.542 nan 8.380 nan 0.000 0.519 164 G N 0.426 109.222 108.800 -0.008 0.000 2.155 164 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 164 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 164 G C -0.090 174.765 174.900 -0.075 0.000 0.983 164 G CA 0.402 45.488 45.100 -0.023 0.000 0.676 164 G HN 0.183 nan 8.290 nan 0.000 0.528 165 V N 2.038 121.880 119.914 -0.119 0.000 2.427 165 V HA 0.722 4.842 4.120 -0.000 0.000 0.286 165 V C 0.544 176.425 176.094 -0.355 0.000 1.034 165 V CA -0.681 61.482 62.300 -0.228 0.000 0.893 165 V CB 1.653 33.343 31.823 -0.222 0.000 0.982 165 V HN 0.280 nan 8.190 nan 0.000 0.452 166 M N 4.023 123.331 119.600 -0.487 0.000 2.472 166 M HA 0.356 4.836 4.480 -0.000 0.000 0.331 166 M C 0.900 176.734 176.300 -0.776 0.000 1.170 166 M CA -0.818 54.041 55.300 -0.736 0.000 1.009 166 M CB 1.346 33.296 32.600 -1.083 0.000 1.672 166 M HN 0.759 nan 8.290 nan 0.000 0.453 167 F N 2.354 121.908 119.950 -0.660 0.000 2.120 167 F HA -0.293 4.234 4.527 0.000 0.000 0.300 167 F C 1.750 177.446 175.800 -0.173 0.000 1.095 167 F CA 1.798 59.613 58.000 -0.308 0.000 1.249 167 F CB -1.515 37.401 39.000 -0.141 0.000 0.995 167 F HN 0.641 nan 8.300 nan 0.000 0.480 168 Y N -0.087 119.638 120.300 -0.957 0.000 2.569 168 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 168 Y C 1.575 177.302 175.900 -0.289 0.000 1.144 168 Y CA 0.360 58.108 58.100 -0.587 0.000 1.321 168 Y CB -1.844 36.171 38.460 -0.741 0.000 0.982 168 Y HN 0.088 nan 8.280 nan 0.000 0.558 169 D N -0.007 120.211 120.400 -0.305 0.000 2.178 169 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 169 D C 1.593 177.752 176.300 -0.235 0.000 0.980 169 D CA 1.446 55.294 54.000 -0.252 0.000 0.842 169 D CB -0.399 40.147 40.800 -0.422 0.000 0.948 169 D HN 0.586 nan 8.370 nan 0.000 0.472 170 H N -0.462 118.566 119.070 -0.071 0.000 2.555 170 H HA 0.175 4.731 4.556 -0.000 0.000 0.269 170 H C 0.612 175.939 175.328 -0.001 0.000 0.988 170 H CA 0.247 56.275 56.048 -0.033 0.000 1.178 170 H CB 0.702 30.448 29.762 -0.026 0.000 1.373 170 H HN 0.178 nan 8.280 nan 0.000 0.588 171 I N 1.449 122.078 120.570 0.099 0.000 2.354 171 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 171 I C 0.532 176.650 176.117 0.002 0.000 0.989 171 I CA -0.481 60.850 61.300 0.051 0.000 1.188 171 I CB 1.651 39.684 38.000 0.055 0.000 1.342 171 I HN 0.005 nan 8.210 nan 0.000 0.457 172 N N 5.934 124.626 118.700 -0.013 0.000 2.415 172 N HA 0.021 4.761 4.740 -0.000 0.000 0.246 172 N C 0.735 176.220 175.510 -0.041 0.000 1.078 172 N CA -0.544 52.495 53.050 -0.019 0.000 0.942 172 N CB 0.676 39.160 38.487 -0.005 0.000 1.140 172 N HN 0.614 nan 8.380 nan 0.000 0.501 173 D N 2.497 122.871 120.400 -0.042 0.000 2.403 173 D HA -0.172 4.468 4.640 -0.000 0.000 0.227 173 D C 0.790 177.070 176.300 -0.032 0.000 0.995 173 D CA 0.767 54.737 54.000 -0.050 0.000 0.928 173 D CB 0.298 41.066 40.800 -0.055 0.000 0.887 173 D HN 0.577 nan 8.370 nan 0.000 0.529 174 Q N -0.421 119.367 119.800 -0.021 0.000 2.350 174 Q HA 0.126 4.466 4.340 -0.000 0.000 0.225 174 Q C 0.070 176.074 176.000 0.007 0.000 0.878 174 Q CA 0.118 55.919 55.803 -0.005 0.000 0.935 174 Q CB 0.688 29.425 28.738 -0.002 0.000 1.099 174 Q HN -0.019 nan 8.270 nan 0.000 0.527 175 N N -0.617 118.083 118.700 -0.000 0.000 2.666 175 N HA 0.176 4.916 4.740 -0.000 0.000 0.253 175 N C -2.521 172.977 175.510 -0.020 0.000 1.621 175 N CA -1.096 51.967 53.050 0.021 0.000 0.785 175 N CB 0.929 39.436 38.487 0.034 0.000 1.332 175 N HN -0.085 nan 8.380 nan 0.000 0.514 176 P HA -0.051 nan 4.420 nan 0.000 0.217 176 P C 0.273 177.221 177.300 -0.587 0.000 1.151 176 P CA 1.366 64.246 63.100 -0.367 0.000 0.849 176 P CB 0.036 31.425 31.700 -0.518 0.000 0.787 177 F N -1.544 118.353 119.950 -0.089 0.000 2.750 177 F HA 0.415 4.942 4.527 -0.000 0.000 0.297 177 F C 0.921 176.804 175.800 0.139 0.000 1.138 177 F CA -0.862 57.068 58.000 -0.117 0.000 1.346 177 F CB -0.502 38.331 39.000 -0.279 0.000 0.965 177 F HN -0.214 nan 8.300 nan 0.000 0.514 178 A N 1.866 124.809 122.820 0.204 0.000 2.451 178 A HA 0.591 4.911 4.320 -0.000 0.000 0.266 178 A C -0.339 177.363 177.584 0.196 0.000 1.119 178 A CA 0.074 52.217 52.037 0.177 0.000 0.786 178 A CB 0.088 19.150 19.000 0.103 0.000 1.061 178 A HN 0.429 nan 8.150 nan 0.000 0.503 179 L N 2.234 123.563 121.223 0.175 0.000 2.381 179 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 179 L C 0.154 177.069 176.870 0.076 0.000 0.997 179 L CA -0.876 54.036 54.840 0.121 0.000 0.818 179 L CB 2.313 44.435 42.059 0.104 0.000 1.310 179 L HN 0.746 nan 8.230 nan 0.000 0.416 180 K N 0.829 121.261 120.400 0.053 0.000 2.102 180 K HA 0.240 4.560 4.320 -0.000 0.000 0.244 180 K C -0.258 176.361 176.600 0.031 0.000 1.021 180 K CA -0.349 55.963 56.287 0.041 0.000 0.913 180 K CB 0.660 33.182 32.500 0.037 0.000 1.062 180 K HN 0.408 nan 8.250 nan 0.000 0.485 181 E N -0.261 119.955 120.200 0.027 0.000 2.415 181 E HA 0.089 4.439 4.350 -0.000 0.000 0.262 181 E C 0.553 177.162 176.600 0.014 0.000 1.038 181 E CA 0.796 57.208 56.400 0.020 0.000 0.921 181 E CB 0.354 30.065 29.700 0.019 0.000 0.950 181 E HN 0.789 nan 8.360 nan 0.000 0.438 182 G N 1.321 110.126 108.800 0.008 0.000 2.168 182 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 182 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 182 G C 0.335 175.233 174.900 -0.002 0.000 0.977 182 G CA 0.416 45.518 45.100 0.003 0.000 0.659 182 G HN 0.579 nan 8.290 nan 0.000 0.533 183 V N 0.252 120.160 119.914 -0.010 0.000 2.775 183 V HA 0.679 4.799 4.120 -0.000 0.000 0.299 183 V C 0.790 176.858 176.094 -0.043 0.000 1.062 183 V CA -1.198 61.088 62.300 -0.023 0.000 1.063 183 V CB 1.359 33.161 31.823 -0.036 0.000 0.994 183 V HN 0.244 nan 8.190 nan 0.000 0.483 184 L N 6.312 127.510 121.223 -0.041 0.000 2.305 184 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 184 L C 0.049 176.871 176.870 -0.080 0.000 1.085 184 L CA 0.343 55.155 54.840 -0.047 0.000 0.813 184 L CB 1.307 43.350 42.059 -0.025 0.000 1.157 184 L HN 0.818 nan 8.230 nan 0.000 0.436 185 V N 6.097 125.955 119.914 -0.095 0.000 2.347 185 V HA 0.441 4.561 4.120 -0.000 0.000 0.280 185 V C 0.006 176.055 176.094 -0.075 0.000 1.021 185 V CA -0.723 61.499 62.300 -0.130 0.000 0.847 185 V CB 1.473 33.177 31.823 -0.198 0.000 0.990 185 V HN 0.455 nan 8.190 nan 0.000 0.444 186 I N 7.183 127.719 120.570 -0.056 0.000 2.371 186 I HA 0.623 4.793 4.170 -0.000 0.000 0.290 186 I C 0.287 176.370 176.117 -0.056 0.000 1.028 186 I CA 0.362 61.637 61.300 -0.042 0.000 1.345 186 I CB 0.248 38.245 38.000 -0.006 0.000 1.407 186 I HN 1.083 nan 8.210 nan 0.000 0.501 187 E N 0.000 120.157 120.200 -0.071 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 187 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440