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 1e2f_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARRGALIVLE GVDRAGKSTQ SRKLVEALCA AGHRAELLRF PERSTEIGKL DATA SEQUENCE LSSYLQKKSD VEDHSVHLLF SANRWEQVPL IKEKLSQGVT LVVDRYAFSG DATA SEQUENCE VAFTGAKENF SLDWCKQPDV GLPKPDLVLF LQLQLADAAK RGAFGHERYE DATA SEQUENCE NGAFQERALR CFHQLMKDTT LNWKMVDASK SIEAVHEDIR VLSEDAIATA DATA SEQUENCE TEKPLGELWK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.040 52.037 0.004 0.000 0.836 3 A CB 0.000 19.003 19.000 0.004 0.000 0.831 4 R N 1.870 122.374 120.500 0.006 0.000 2.488 4 R HA 0.206 4.545 4.340 -0.001 0.000 0.317 4 R C 0.780 177.084 176.300 0.007 0.000 0.941 4 R CA 0.288 56.393 56.100 0.007 0.000 1.076 4 R CB 0.199 30.506 30.300 0.011 0.000 0.917 4 R HN 0.796 nan 8.270 nan 0.000 0.407 5 R N 1.621 122.122 120.500 0.002 0.000 2.679 5 R HA 0.294 4.633 4.340 -0.001 0.000 0.269 5 R C 0.219 176.516 176.300 -0.004 0.000 1.076 5 R CA -0.261 55.838 56.100 -0.002 0.000 1.160 5 R CB 0.552 30.848 30.300 -0.007 0.000 1.054 5 R HN 0.591 nan 8.270 nan 0.000 0.507 6 G N -0.135 108.659 108.800 -0.010 0.000 2.599 6 G HA2 0.445 4.405 3.960 -0.001 0.000 0.264 6 G HA3 0.445 4.405 3.960 -0.001 0.000 0.264 6 G C -0.805 174.072 174.900 -0.039 0.000 1.200 6 G CA -0.539 44.549 45.100 -0.020 0.000 0.896 6 G HN 0.822 nan 8.290 nan 0.000 0.536 7 A N -0.315 122.470 122.820 -0.058 0.000 2.304 7 A HA 0.609 4.929 4.320 -0.001 0.000 0.301 7 A C -0.594 176.934 177.584 -0.093 0.000 1.132 7 A CA -0.514 51.477 52.037 -0.076 0.000 0.819 7 A CB 1.316 20.262 19.000 -0.090 0.000 1.094 7 A HN 0.863 nan 8.150 nan 0.000 0.492 8 L N 3.129 124.285 121.223 -0.111 0.000 2.262 8 L HA 0.578 4.917 4.340 -0.001 0.000 0.288 8 L C -0.894 175.875 176.870 -0.169 0.000 1.035 8 L CA 0.030 54.780 54.840 -0.149 0.000 0.820 8 L CB 0.168 42.122 42.059 -0.174 0.000 1.204 8 L HN 0.537 nan 8.230 nan 0.000 0.424 9 I N 5.679 126.154 120.570 -0.159 0.000 2.362 9 I HA 0.426 4.596 4.170 -0.001 0.000 0.289 9 I C -0.646 175.380 176.117 -0.152 0.000 0.994 9 I CA -0.787 60.424 61.300 -0.148 0.000 1.158 9 I CB 1.864 39.794 38.000 -0.117 0.000 1.315 9 I HN 0.228 nan 8.210 nan 0.000 0.451 10 V N 7.238 127.060 119.914 -0.153 0.000 2.581 10 V HA 0.438 4.558 4.120 -0.001 0.000 0.303 10 V C -0.327 175.739 176.094 -0.047 0.000 1.041 10 V CA -0.663 61.580 62.300 -0.096 0.000 0.907 10 V CB 2.115 33.901 31.823 -0.062 0.000 0.994 10 V HN 0.379 nan 8.190 nan 0.000 0.442 11 L N 4.829 126.054 121.223 0.004 0.000 2.313 11 L HA 0.621 4.961 4.340 -0.001 0.000 0.283 11 L C 0.134 177.038 176.870 0.056 0.000 1.013 11 L CA 0.173 55.015 54.840 0.003 0.000 0.816 11 L CB 1.396 43.446 42.059 -0.015 0.000 1.236 11 L HN 0.567 nan 8.230 nan 0.000 0.419 12 E N 1.389 121.607 120.200 0.031 0.000 2.393 12 E HA 0.922 5.271 4.350 -0.001 0.000 0.265 12 E C -0.397 175.971 176.600 -0.387 0.000 0.941 12 E CA -0.764 55.652 56.400 0.027 0.000 0.801 12 E CB 2.505 32.379 29.700 0.290 0.000 1.313 12 E HN 0.630 nan 8.360 nan 0.000 0.435 13 G N -0.719 107.678 108.800 -0.671 0.000 2.321 13 G HA2 0.272 4.232 3.960 -0.001 0.000 0.298 13 G HA3 0.272 4.232 3.960 -0.001 0.000 0.298 13 G C -0.669 173.898 174.900 -0.555 0.000 1.385 13 G CA -0.311 44.107 45.100 -1.137 0.000 0.856 13 G HN 0.428 nan 8.290 nan 0.000 0.584 14 V N -1.154 118.500 119.914 -0.434 0.000 3.003 14 V HA 0.606 4.726 4.120 -0.001 0.000 0.305 14 V C 0.656 176.780 176.094 0.051 0.000 1.078 14 V CA -0.157 62.125 62.300 -0.030 0.000 1.083 14 V CB 1.377 33.228 31.823 0.047 0.000 1.039 14 V HN 0.840 nan 8.190 nan 0.000 0.481 15 D N 1.632 122.146 120.400 0.190 0.000 2.583 15 D HA 0.069 4.709 4.640 -0.001 0.000 0.232 15 D C 1.074 177.438 176.300 0.107 0.000 1.128 15 D CA 1.150 55.279 54.000 0.216 0.000 0.859 15 D CB -0.040 40.979 40.800 0.365 0.000 1.169 15 D HN 0.770 nan 8.370 nan 0.000 0.481 16 R N 1.497 122.046 120.500 0.082 0.000 3.875 16 R HA -0.278 4.062 4.340 -0.001 0.000 0.321 16 R C 1.140 177.437 176.300 -0.004 0.000 1.196 16 R CA 0.667 56.782 56.100 0.026 0.000 0.868 16 R CB -1.754 28.542 30.300 -0.007 0.000 1.333 16 R HN 0.460 nan 8.270 nan 0.000 0.522 17 A N -0.084 122.725 122.820 -0.018 0.000 2.067 17 A HA 0.232 4.552 4.320 -0.001 0.000 0.219 17 A C 1.718 179.267 177.584 -0.058 0.000 1.158 17 A CA 1.688 53.687 52.037 -0.064 0.000 0.661 17 A CB 0.070 18.983 19.000 -0.145 0.000 0.801 17 A HN 0.993 nan 8.150 nan 0.000 0.452 18 G N -1.291 107.487 108.800 -0.038 0.000 2.148 18 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.157 18 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.157 18 G C 0.747 175.630 174.900 -0.029 0.000 1.012 18 G CA 0.487 45.569 45.100 -0.029 0.000 0.677 18 G HN 0.457 nan 8.290 nan 0.000 0.506 19 K N 0.639 121.020 120.400 -0.033 0.000 2.032 19 K HA -0.070 4.249 4.320 -0.001 0.000 0.209 19 K C 2.562 179.156 176.600 -0.010 0.000 1.048 19 K CA 1.880 58.152 56.287 -0.025 0.000 0.927 19 K CB -0.233 32.260 32.500 -0.011 0.000 0.712 19 K HN 0.325 nan 8.250 nan 0.000 0.441 20 S N 0.318 116.016 115.700 -0.003 0.000 2.395 20 S HA -0.075 4.395 4.470 -0.001 0.000 0.225 20 S C 2.051 176.643 174.600 -0.013 0.000 1.027 20 S CA 1.363 59.559 58.200 -0.006 0.000 0.965 20 S CB -0.221 62.978 63.200 -0.001 0.000 0.812 20 S HN 0.311 nan 8.310 nan 0.000 0.482 21 T N 2.465 117.010 114.554 -0.014 0.000 2.708 21 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 21 T C 1.911 176.598 174.700 -0.021 0.000 1.037 21 T CA 1.099 63.186 62.100 -0.022 0.000 1.146 21 T CB -0.262 68.593 68.868 -0.021 0.000 0.865 21 T HN 0.270 nan 8.240 nan 0.000 0.435 22 Q N 1.049 120.846 119.800 -0.005 0.000 2.172 22 Q HA -0.027 4.312 4.340 -0.001 0.000 0.200 22 Q C 2.773 178.786 176.000 0.023 0.000 0.964 22 Q CA 1.409 57.226 55.803 0.023 0.000 0.855 22 Q CB -0.610 28.143 28.738 0.025 0.000 0.918 22 Q HN 0.714 nan 8.270 nan 0.000 0.444 23 S N 0.587 116.287 115.700 -0.000 0.000 2.368 23 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 23 S C 1.954 176.547 174.600 -0.012 0.000 1.030 23 S CA 0.679 58.874 58.200 -0.007 0.000 0.999 23 S CB -0.231 62.959 63.200 -0.016 0.000 0.844 23 S HN 0.273 nan 8.310 nan 0.000 0.459 24 R N 1.466 121.952 120.500 -0.022 0.000 2.075 24 R HA 0.075 4.415 4.340 -0.001 0.000 0.232 24 R C 2.564 178.839 176.300 -0.041 0.000 1.126 24 R CA 1.470 57.550 56.100 -0.032 0.000 0.963 24 R CB -0.264 30.013 30.300 -0.039 0.000 0.858 24 R HN 0.469 nan 8.270 nan 0.000 0.435 25 K N 0.444 120.806 120.400 -0.063 0.000 2.097 25 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 25 K C 2.043 178.634 176.600 -0.014 0.000 1.050 25 K CA 0.823 57.018 56.287 -0.153 0.000 0.938 25 K CB -0.177 32.110 32.500 -0.356 0.000 0.718 25 K HN 0.024 nan 8.250 nan 0.000 0.442 26 L N 1.048 122.329 121.223 0.097 0.000 2.017 26 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 26 L C 2.017 178.930 176.870 0.070 0.000 1.073 26 L CA 1.534 56.462 54.840 0.146 0.000 0.745 26 L CB -0.404 41.695 42.059 0.067 0.000 0.894 26 L HN -0.120 nan 8.230 nan 0.000 0.432 27 V N 0.014 119.941 119.914 0.022 0.000 2.343 27 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 27 V C 2.603 178.709 176.094 0.020 0.000 1.051 27 V CA 2.007 64.311 62.300 0.007 0.000 1.036 27 V CB -0.752 31.064 31.823 -0.011 0.000 0.654 27 V HN 0.638 nan 8.190 nan 0.000 0.451 28 E N 0.425 120.631 120.200 0.010 0.000 2.058 28 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 28 E C 2.225 178.848 176.600 0.038 0.000 0.997 28 E CA 1.642 58.046 56.400 0.006 0.000 0.801 28 E CB -0.242 29.440 29.700 -0.030 0.000 0.746 28 E HN 0.556 nan 8.360 nan 0.000 0.450 29 A N 1.006 123.872 122.820 0.077 0.000 1.898 29 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 29 A C 2.250 179.905 177.584 0.118 0.000 1.181 29 A CA 1.082 53.194 52.037 0.126 0.000 0.620 29 A CB -0.610 18.547 19.000 0.262 0.000 0.819 29 A HN 0.316 nan 8.150 nan 0.000 0.442 30 L N -0.855 120.432 121.223 0.107 0.000 2.046 30 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 30 L C 2.701 179.683 176.870 0.186 0.000 1.077 30 L CA 1.331 56.262 54.840 0.153 0.000 0.747 30 L CB -0.702 41.367 42.059 0.016 0.000 0.896 30 L HN 0.476 nan 8.230 nan 0.000 0.432 31 C N -0.274 119.087 119.300 0.101 0.000 2.425 31 C HA -0.098 4.362 4.460 -0.001 0.000 0.277 31 C C 3.064 178.084 174.990 0.049 0.000 1.280 31 C CA 0.658 59.719 59.018 0.072 0.000 1.744 31 C CB -1.025 26.738 27.740 0.039 0.000 1.989 31 C HN 0.601 nan 8.230 nan 0.000 0.491 32 A N -0.037 122.812 122.820 0.049 0.000 2.067 32 A HA 0.262 4.582 4.320 -0.001 0.000 0.219 32 A C 2.007 179.605 177.584 0.024 0.000 1.158 32 A CA 1.561 53.616 52.037 0.031 0.000 0.661 32 A CB -0.396 18.623 19.000 0.031 0.000 0.801 32 A HN 0.579 nan 8.150 nan 0.000 0.452 33 A N -1.700 121.146 122.820 0.043 0.000 2.415 33 A HA 0.463 4.783 4.320 -0.001 0.000 0.248 33 A C 1.548 179.064 177.584 -0.112 0.000 1.299 33 A CA 0.905 52.944 52.037 0.003 0.000 0.899 33 A CB -0.933 18.106 19.000 0.065 0.000 0.997 33 A HN 1.738 nan 8.150 nan 0.000 0.506 34 G N -0.869 107.881 108.800 -0.083 0.000 2.176 34 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.253 34 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.253 34 G C 0.161 174.965 174.900 -0.160 0.000 0.979 34 G CA 0.282 45.304 45.100 -0.129 0.000 0.641 34 G HN 0.675 nan 8.290 nan 0.000 0.530 35 H N 0.209 119.276 119.070 -0.005 0.000 2.547 35 H HA 0.413 4.969 4.556 -0.000 0.000 0.362 35 H C 0.723 176.046 175.328 -0.008 0.000 1.181 35 H CA -0.147 55.896 56.048 -0.007 0.000 1.376 35 H CB 0.648 30.405 29.762 -0.009 0.000 1.488 35 H HN 0.192 nan 8.280 nan 0.000 0.583 36 R N 0.942 121.519 120.500 0.129 0.000 2.196 36 R HA 0.525 4.865 4.340 -0.001 0.000 0.340 36 R C -0.688 175.644 176.300 0.053 0.000 1.043 36 R CA -0.385 55.755 56.100 0.066 0.000 0.883 36 R CB 0.703 31.027 30.300 0.039 0.000 1.078 36 R HN 0.578 nan 8.270 nan 0.000 0.462 37 A N 3.324 126.164 122.820 0.035 0.000 2.515 37 A HA 0.531 4.851 4.320 -0.001 0.000 0.298 37 A C -1.052 176.528 177.584 -0.007 0.000 1.059 37 A CA -0.787 51.251 52.037 0.002 0.000 0.698 37 A CB 1.749 20.745 19.000 -0.008 0.000 1.289 37 A HN 0.670 nan 8.150 nan 0.000 0.404 38 E N 0.245 120.431 120.200 -0.022 0.000 2.367 38 E HA 0.485 4.835 4.350 -0.001 0.000 0.273 38 E C -1.653 174.923 176.600 -0.040 0.000 0.903 38 E CA -0.933 55.451 56.400 -0.026 0.000 0.764 38 E CB 2.649 32.335 29.700 -0.025 0.000 1.252 38 E HN 0.506 nan 8.360 nan 0.000 0.446 39 L N 2.763 123.959 121.223 -0.045 0.000 2.307 39 L HA 0.494 4.834 4.340 -0.001 0.000 0.282 39 L C -1.492 175.326 176.870 -0.085 0.000 1.051 39 L CA -0.041 54.764 54.840 -0.059 0.000 0.804 39 L CB 0.539 42.568 42.059 -0.051 0.000 1.197 39 L HN 0.463 nan 8.230 nan 0.000 0.431 40 L N 5.058 126.213 121.223 -0.112 0.000 2.309 40 L HA 0.756 5.095 4.340 -0.001 0.000 0.261 40 L C -0.739 175.983 176.870 -0.246 0.000 1.021 40 L CA -1.072 53.647 54.840 -0.201 0.000 0.823 40 L CB 2.041 43.977 42.059 -0.205 0.000 1.366 40 L HN 0.658 nan 8.230 nan 0.000 0.423 41 R N 0.814 121.055 120.500 -0.431 0.000 2.707 41 R HA 0.608 4.948 4.340 -0.001 0.000 0.272 41 R C -2.260 173.655 176.300 -0.642 0.000 1.011 41 R CA -0.586 55.316 56.100 -0.330 0.000 0.893 41 R CB 1.577 31.787 30.300 -0.150 0.000 1.233 41 R HN 0.319 nan 8.270 nan 0.000 0.464 42 F N 1.381 121.384 119.950 0.087 0.000 2.565 42 F HA 0.558 5.085 4.527 -0.000 0.000 0.313 42 F C -1.946 173.927 175.800 0.121 0.000 1.091 42 F CA -2.189 55.877 58.000 0.110 0.000 0.915 42 F CB 2.262 41.333 39.000 0.119 0.000 1.208 42 F HN 0.377 nan 8.300 nan 0.000 0.453 43 P HA 0.079 nan 4.420 nan 0.000 0.272 43 P C -0.815 176.578 177.300 0.155 0.000 1.223 43 P CA -0.262 63.067 63.100 0.381 0.000 0.784 43 P CB 1.019 32.938 31.700 0.365 0.000 0.923 44 E N 1.906 122.186 120.200 0.133 0.000 1.963 44 E HA 0.101 4.451 4.350 -0.001 0.000 0.274 44 E C 0.528 177.147 176.600 0.032 0.000 1.061 44 E CA -0.100 56.290 56.400 -0.016 0.000 0.847 44 E CB -0.095 29.570 29.700 -0.059 0.000 1.083 44 E HN 0.181 nan 8.360 nan 0.000 0.402 45 R N 2.139 122.648 120.500 0.015 0.000 2.323 45 R HA 0.004 4.343 4.340 -0.001 0.000 0.198 45 R C 1.364 177.668 176.300 0.006 0.000 0.988 45 R CA 0.861 56.971 56.100 0.017 0.000 1.041 45 R CB 0.075 30.386 30.300 0.018 0.000 0.926 45 R HN 0.504 nan 8.270 nan 0.000 0.476 46 S N -0.423 115.278 115.700 0.002 0.000 2.496 46 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 46 S C 1.274 175.878 174.600 0.006 0.000 0.996 46 S CA 0.249 58.449 58.200 0.000 0.000 0.927 46 S CB -0.118 63.078 63.200 -0.006 0.000 0.774 46 S HN 0.282 nan 8.310 nan 0.000 0.524 47 T N -0.094 114.469 114.554 0.015 0.000 2.810 47 T HA 0.401 4.750 4.350 -0.001 0.000 0.277 47 T C 0.799 175.505 174.700 0.010 0.000 0.973 47 T CA -0.548 61.563 62.100 0.018 0.000 0.949 47 T CB 0.675 69.564 68.868 0.034 0.000 1.075 47 T HN 0.212 nan 8.240 nan 0.000 0.537 48 E N -0.131 120.075 120.200 0.009 0.000 2.077 48 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 48 E C 2.040 178.635 176.600 -0.007 0.000 0.989 48 E CA 1.108 57.508 56.400 0.001 0.000 0.800 48 E CB -0.341 29.360 29.700 0.003 0.000 0.746 48 E HN 0.594 nan 8.360 nan 0.000 0.452 49 I N 0.862 121.429 120.570 -0.005 0.000 2.252 49 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 49 I C 2.542 178.633 176.117 -0.045 0.000 1.102 49 I CA 1.080 62.364 61.300 -0.026 0.000 1.385 49 I CB -0.529 37.463 38.000 -0.013 0.000 1.064 49 I HN 0.180 nan 8.210 nan 0.000 0.414 50 G N 0.929 109.721 108.800 -0.012 0.000 2.442 50 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 50 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 50 G C 1.732 176.620 174.900 -0.020 0.000 1.141 50 G CA 0.640 45.734 45.100 -0.009 0.000 0.763 50 G HN 0.331 nan 8.290 nan 0.000 0.554 51 K N -0.123 120.269 120.400 -0.014 0.000 2.097 51 K HA 0.077 4.397 4.320 -0.001 0.000 0.206 51 K C 2.492 179.082 176.600 -0.018 0.000 1.049 51 K CA 0.710 56.991 56.287 -0.011 0.000 0.933 51 K CB -0.271 32.225 32.500 -0.006 0.000 0.717 51 K HN 0.287 nan 8.250 nan 0.000 0.442 52 L N 0.829 122.032 121.223 -0.034 0.000 2.046 52 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 52 L C 2.315 179.154 176.870 -0.052 0.000 1.077 52 L CA 1.122 55.937 54.840 -0.041 0.000 0.747 52 L CB -0.519 41.502 42.059 -0.065 0.000 0.896 52 L HN 0.181 nan 8.230 nan 0.000 0.432 53 L N -1.118 120.036 121.223 -0.116 0.000 2.093 53 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 53 L C 2.836 179.707 176.870 0.001 0.000 1.085 53 L CA 1.026 55.763 54.840 -0.172 0.000 0.755 53 L CB -0.446 41.392 42.059 -0.368 0.000 0.904 53 L HN 0.216 nan 8.230 nan 0.000 0.435 54 S N -0.886 114.816 115.700 0.003 0.000 2.368 54 S HA -0.205 4.265 4.470 -0.001 0.000 0.224 54 S C 2.307 176.918 174.600 0.019 0.000 1.029 54 S CA 1.684 59.898 58.200 0.023 0.000 0.988 54 S CB -0.131 63.077 63.200 0.012 0.000 0.838 54 S HN 0.429 nan 8.310 nan 0.000 0.462 55 S N -0.451 115.262 115.700 0.021 0.000 2.368 55 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 55 S C 1.740 176.361 174.600 0.035 0.000 1.030 55 S CA 1.456 59.667 58.200 0.019 0.000 0.999 55 S CB -0.758 62.454 63.200 0.021 0.000 0.844 55 S HN 0.736 nan 8.310 nan 0.000 0.459 56 Y N 1.895 122.157 120.300 -0.064 0.000 2.145 56 Y HA -0.029 4.521 4.550 -0.001 0.000 0.286 56 Y C 1.899 177.743 175.900 -0.093 0.000 1.145 56 Y CA 1.773 59.830 58.100 -0.071 0.000 1.148 56 Y CB -0.544 37.871 38.460 -0.074 0.000 0.981 56 Y HN 0.269 nan 8.280 nan 0.000 0.507 57 L N -0.046 121.100 121.223 -0.129 0.000 2.201 57 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 57 L C 2.169 178.894 176.870 -0.241 0.000 1.105 57 L CA 1.377 56.064 54.840 -0.254 0.000 0.775 57 L CB -0.466 41.579 42.059 -0.024 0.000 0.913 57 L HN 0.301 nan 8.230 nan 0.000 0.440 58 Q N 0.031 119.744 119.800 -0.145 0.000 2.444 58 Q HA -0.037 4.303 4.340 -0.001 0.000 0.206 58 Q C 0.078 175.996 176.000 -0.135 0.000 0.948 58 Q CA 0.011 55.746 55.803 -0.113 0.000 0.946 58 Q CB 0.355 29.058 28.738 -0.058 0.000 1.027 58 Q HN 0.250 nan 8.270 nan 0.000 0.513 59 K N -0.805 119.475 120.400 -0.198 0.000 3.281 59 K HA -0.227 4.093 4.320 -0.001 0.000 0.295 59 K C 0.224 176.769 176.600 -0.093 0.000 1.233 59 K CA 0.884 57.061 56.287 -0.182 0.000 0.866 59 K CB -1.502 30.896 32.500 -0.170 0.000 1.265 59 K HN 0.290 nan 8.250 nan 0.000 0.482 60 K N 0.948 121.310 120.400 -0.063 0.000 2.400 60 K HA 0.005 4.325 4.320 -0.001 0.000 0.194 60 K C 0.816 177.413 176.600 -0.006 0.000 1.033 60 K CA 0.880 57.150 56.287 -0.028 0.000 1.021 60 K CB 0.306 32.795 32.500 -0.019 0.000 0.808 60 K HN 0.458 nan 8.250 nan 0.000 0.505 61 S N -0.050 115.655 115.700 0.008 0.000 2.550 61 S HA 0.346 4.816 4.470 -0.001 0.000 0.270 61 S C -1.673 172.991 174.600 0.105 0.000 1.145 61 S CA -1.222 57.008 58.200 0.050 0.000 0.852 61 S CB 2.198 65.435 63.200 0.062 0.000 1.119 61 S HN -0.126 nan 8.310 nan 0.000 0.465 62 D N 0.833 121.303 120.400 0.116 0.000 2.185 62 D HA 0.682 5.322 4.640 -0.001 0.000 0.247 62 D C -0.802 175.605 176.300 0.177 0.000 1.027 62 D CA -0.299 53.810 54.000 0.180 0.000 0.861 62 D CB 2.001 42.866 40.800 0.109 0.000 1.202 62 D HN 0.452 nan 8.370 nan 0.000 0.453 63 V N 1.317 121.355 119.914 0.207 0.000 2.686 63 V HA 0.126 4.245 4.120 -0.001 0.000 0.306 63 V C 0.247 176.359 176.094 0.030 0.000 1.065 63 V CA -0.998 61.311 62.300 0.014 0.000 0.894 63 V CB 2.309 33.988 31.823 -0.239 0.000 1.004 63 V HN 0.431 nan 8.190 nan 0.000 0.424 64 E N 2.551 122.787 120.200 0.060 0.000 2.502 64 E HA -0.060 4.290 4.350 -0.001 0.000 0.261 64 E C 0.382 177.066 176.600 0.140 0.000 0.974 64 E CA 0.177 56.651 56.400 0.124 0.000 0.936 64 E CB 0.964 30.745 29.700 0.136 0.000 0.926 64 E HN 0.668 nan 8.360 nan 0.000 0.459 65 D N 3.447 123.965 120.400 0.197 0.000 2.149 65 D HA -0.172 4.468 4.640 -0.001 0.000 0.198 65 D C 1.478 177.882 176.300 0.174 0.000 0.990 65 D CA 1.402 55.485 54.000 0.139 0.000 0.839 65 D CB -0.063 40.809 40.800 0.120 0.000 0.948 65 D HN 0.566 nan 8.370 nan 0.000 0.460 66 H N -0.142 119.143 119.070 0.359 0.000 2.333 66 H HA -0.005 4.551 4.556 -0.001 0.000 0.302 66 H C 2.247 177.818 175.328 0.405 0.000 1.075 66 H CA 1.372 57.699 56.048 0.465 0.000 1.348 66 H CB -0.410 29.526 29.762 0.291 0.000 1.393 66 H HN -0.043 nan 8.280 nan 0.000 0.509 67 S N -0.080 115.833 115.700 0.356 0.000 2.365 67 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 67 S C 2.362 177.036 174.600 0.123 0.000 1.039 67 S CA 1.310 59.633 58.200 0.204 0.000 1.033 67 S CB -0.664 62.600 63.200 0.107 0.000 0.887 67 S HN 0.275 nan 8.310 nan 0.000 0.447 68 V N 1.074 121.017 119.914 0.047 0.000 2.515 68 V HA -0.104 4.016 4.120 -0.001 0.000 0.250 68 V C 2.222 178.413 176.094 0.161 0.000 1.058 68 V CA 2.610 64.853 62.300 -0.094 0.000 1.064 68 V CB -0.752 30.803 31.823 -0.448 0.000 0.675 68 V HN 0.781 nan 8.190 nan 0.000 0.461 69 H N -0.215 118.985 119.070 0.218 0.000 2.353 69 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 69 H C 1.978 177.459 175.328 0.254 0.000 1.090 69 H CA 2.404 58.635 56.048 0.304 0.000 1.327 69 H CB -0.172 29.790 29.762 0.334 0.000 1.383 69 H HN 0.429 nan 8.280 nan 0.000 0.508 70 L N -0.309 121.048 121.223 0.224 0.000 2.141 70 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 70 L C 2.413 179.304 176.870 0.034 0.000 1.094 70 L CA 0.695 55.597 54.840 0.103 0.000 0.763 70 L CB -0.327 41.834 42.059 0.170 0.000 0.908 70 L HN 0.325 nan 8.230 nan 0.000 0.437 71 L N -1.389 119.837 121.223 0.005 0.000 2.056 71 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 71 L C 2.562 179.379 176.870 -0.088 0.000 1.078 71 L CA 1.228 56.022 54.840 -0.077 0.000 0.749 71 L CB -0.503 41.446 42.059 -0.184 0.000 0.901 71 L HN 0.115 nan 8.230 nan 0.000 0.433 72 F N -0.241 119.669 119.950 -0.067 0.000 2.126 72 F HA -0.267 4.260 4.527 -0.001 0.000 0.299 72 F C 3.005 178.714 175.800 -0.150 0.000 1.096 72 F CA 1.817 59.765 58.000 -0.085 0.000 1.255 72 F CB -0.734 38.205 39.000 -0.101 0.000 0.997 72 F HN 0.018 nan 8.300 nan 0.000 0.479 73 S N -0.344 115.350 115.700 -0.009 0.000 2.368 73 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 73 S C 2.317 176.964 174.600 0.079 0.000 1.029 73 S CA 1.020 59.185 58.200 -0.058 0.000 0.988 73 S CB -0.570 62.600 63.200 -0.049 0.000 0.838 73 S HN 0.283 nan 8.310 nan 0.000 0.462 74 A N 1.940 124.829 122.820 0.115 0.000 1.978 74 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 74 A C 2.054 179.710 177.584 0.121 0.000 1.170 74 A CA 1.696 53.825 52.037 0.153 0.000 0.636 74 A CB -1.066 17.976 19.000 0.069 0.000 0.810 74 A HN 0.776 nan 8.150 nan 0.000 0.448 75 N N -0.573 118.167 118.700 0.068 0.000 2.223 75 N HA -0.157 4.583 4.740 -0.001 0.000 0.185 75 N C 1.958 177.530 175.510 0.103 0.000 1.016 75 N CA 1.084 54.199 53.050 0.110 0.000 0.863 75 N CB -0.087 38.479 38.487 0.132 0.000 0.983 75 N HN 0.536 nan 8.380 nan 0.000 0.429 76 R N -0.641 119.756 120.500 -0.173 0.000 2.073 76 R HA -0.068 4.271 4.340 -0.001 0.000 0.229 76 R C 2.009 178.153 176.300 -0.261 0.000 1.120 76 R CA 1.347 57.118 56.100 -0.548 0.000 0.967 76 R CB -0.301 29.389 30.300 -1.017 0.000 0.862 76 R HN 0.325 nan 8.270 nan 0.000 0.436 77 W N 2.033 123.250 121.300 -0.138 0.000 2.342 77 W HA -0.197 4.463 4.660 -0.001 0.000 0.297 77 W C 2.159 178.672 176.519 -0.011 0.000 1.213 77 W CA 1.417 58.717 57.345 -0.075 0.000 1.251 77 W CB -0.079 29.335 29.460 -0.076 0.000 1.136 77 W HN 0.288 nan 8.180 nan 0.000 0.526 78 E N -0.366 119.972 120.200 0.231 0.000 2.333 78 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 78 E C 1.515 178.208 176.600 0.155 0.000 1.007 78 E CA 0.966 57.466 56.400 0.167 0.000 0.845 78 E CB -0.391 29.386 29.700 0.128 0.000 0.766 78 E HN 0.301 nan 8.360 nan 0.000 0.507 79 Q N 0.456 120.362 119.800 0.176 0.000 2.319 79 Q HA 0.111 4.451 4.340 -0.001 0.000 0.202 79 Q C 2.100 178.182 176.000 0.138 0.000 0.896 79 Q CA 0.122 56.034 55.803 0.180 0.000 0.942 79 Q CB 0.919 29.851 28.738 0.323 0.000 1.083 79 Q HN 0.236 nan 8.270 nan 0.000 0.510 80 V N 1.734 121.718 119.914 0.116 0.000 2.343 80 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 80 V C -0.722 175.427 176.094 0.091 0.000 1.051 80 V CA 1.839 64.189 62.300 0.084 0.000 1.036 80 V CB -1.342 30.543 31.823 0.102 0.000 0.654 80 V HN 0.208 nan 8.190 nan 0.000 0.451 81 P HA -0.149 nan 4.420 nan 0.000 0.216 81 P C 1.897 179.231 177.300 0.057 0.000 1.153 81 P CA 1.153 64.298 63.100 0.075 0.000 0.848 81 P CB -0.048 31.695 31.700 0.072 0.000 0.787 82 L N -0.868 120.391 121.223 0.060 0.000 2.056 82 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 82 L C 2.162 179.055 176.870 0.039 0.000 1.078 82 L CA 1.715 56.582 54.840 0.046 0.000 0.749 82 L CB -1.140 40.948 42.059 0.049 0.000 0.901 82 L HN -0.144 nan 8.230 nan 0.000 0.433 83 I N -0.430 120.170 120.570 0.050 0.000 2.179 83 I HA -0.328 3.842 4.170 -0.001 0.000 0.242 83 I C 2.440 178.566 176.117 0.015 0.000 1.088 83 I CA 1.559 62.879 61.300 0.033 0.000 1.357 83 I CB -0.356 37.671 38.000 0.044 0.000 1.051 83 I HN 0.258 nan 8.210 nan 0.000 0.409 84 K N 0.234 120.648 120.400 0.023 0.000 2.097 84 K HA -0.227 4.092 4.320 -0.001 0.000 0.205 84 K C 2.061 178.670 176.600 0.015 0.000 1.050 84 K CA 1.369 57.667 56.287 0.017 0.000 0.938 84 K CB -0.152 32.366 32.500 0.030 0.000 0.718 84 K HN 0.340 nan 8.250 nan 0.000 0.442 85 E N 1.144 121.356 120.200 0.020 0.000 2.047 85 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 85 E C 1.784 178.389 176.600 0.009 0.000 0.987 85 E CA 1.117 57.526 56.400 0.016 0.000 0.799 85 E CB 0.278 29.989 29.700 0.019 0.000 0.752 85 E HN 0.042 nan 8.360 nan 0.000 0.449 86 K N 0.471 120.875 120.400 0.008 0.000 2.026 86 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 86 K C 2.337 178.935 176.600 -0.003 0.000 1.048 86 K CA 0.947 57.235 56.287 0.001 0.000 0.929 86 K CB -0.467 32.032 32.500 -0.002 0.000 0.713 86 K HN 0.278 nan 8.250 nan 0.000 0.439 87 L N 1.446 122.664 121.223 -0.007 0.000 2.046 87 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 87 L C 2.611 179.477 176.870 -0.006 0.000 1.077 87 L CA 1.626 56.458 54.840 -0.013 0.000 0.747 87 L CB -0.718 41.328 42.059 -0.022 0.000 0.896 87 L HN 0.225 nan 8.230 nan 0.000 0.432 88 S N -0.875 114.825 115.700 -0.001 0.000 2.447 88 S HA -0.207 4.262 4.470 -0.001 0.000 0.233 88 S C 1.769 176.371 174.600 0.004 0.000 1.006 88 S CA 0.759 58.961 58.200 0.003 0.000 0.957 88 S CB -0.280 62.923 63.200 0.006 0.000 0.773 88 S HN 0.501 nan 8.310 nan 0.000 0.507 89 Q N 0.530 120.332 119.800 0.004 0.000 2.444 89 Q HA 0.305 4.645 4.340 -0.001 0.000 0.206 89 Q C 1.213 177.217 176.000 0.006 0.000 0.948 89 Q CA 0.325 56.131 55.803 0.005 0.000 0.946 89 Q CB 0.053 28.794 28.738 0.005 0.000 1.027 89 Q HN 0.813 nan 8.270 nan 0.000 0.513 90 G N 0.107 108.910 108.800 0.005 0.000 2.141 90 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.231 90 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.231 90 G C -0.070 174.837 174.900 0.012 0.000 0.984 90 G CA -0.159 44.947 45.100 0.010 0.000 0.660 90 G HN 0.184 nan 8.290 nan 0.000 0.525 91 V N 1.758 121.674 119.914 0.004 0.000 2.406 91 V HA 0.513 4.632 4.120 -0.001 0.000 0.272 91 V C 0.991 177.076 176.094 -0.015 0.000 1.043 91 V CA 0.018 62.318 62.300 0.001 0.000 0.915 91 V CB 1.362 33.184 31.823 -0.002 0.000 0.988 91 V HN 0.286 nan 8.190 nan 0.000 0.466 92 T N 7.154 121.694 114.554 -0.022 0.000 2.884 92 T HA 0.491 4.841 4.350 -0.001 0.000 0.298 92 T C -0.158 174.509 174.700 -0.056 0.000 0.998 92 T CA 0.044 62.112 62.100 -0.054 0.000 1.124 92 T CB 0.226 69.040 68.868 -0.090 0.000 0.931 92 T HN 0.363 nan 8.240 nan 0.000 0.531 93 L N 3.632 124.814 121.223 -0.069 0.000 2.313 93 L HA 0.554 4.894 4.340 -0.001 0.000 0.283 93 L C -0.494 176.323 176.870 -0.087 0.000 1.013 93 L CA -1.061 53.737 54.840 -0.070 0.000 0.816 93 L CB 1.783 43.802 42.059 -0.067 0.000 1.236 93 L HN 0.313 nan 8.230 nan 0.000 0.419 94 V N 4.477 124.346 119.914 -0.075 0.000 2.350 94 V HA 0.367 4.487 4.120 -0.001 0.000 0.276 94 V C -0.054 176.000 176.094 -0.068 0.000 1.028 94 V CA -0.544 61.712 62.300 -0.073 0.000 0.860 94 V CB 1.846 33.636 31.823 -0.055 0.000 0.990 94 V HN 0.428 nan 8.190 nan 0.000 0.453 95 V N 3.709 123.583 119.914 -0.067 0.000 2.409 95 V HA 0.356 4.475 4.120 -0.001 0.000 0.291 95 V C -0.261 175.847 176.094 0.024 0.000 1.020 95 V CA -0.648 61.634 62.300 -0.030 0.000 0.848 95 V CB 1.896 33.692 31.823 -0.044 0.000 0.990 95 V HN 0.851 nan 8.190 nan 0.000 0.430 96 D N 6.271 126.686 120.400 0.024 0.000 2.422 96 D HA 0.358 4.998 4.640 -0.001 0.000 0.227 96 D C 0.344 176.728 176.300 0.140 0.000 1.190 96 D CA 0.143 54.174 54.000 0.053 0.000 0.905 96 D CB -0.121 40.684 40.800 0.009 0.000 1.034 96 D HN 0.587 nan 8.370 nan 0.000 0.507 97 R N 1.044 121.666 120.500 0.204 0.000 0.993 97 R HA -0.233 4.106 4.340 -0.001 0.000 0.431 97 R C -1.329 175.251 176.300 0.466 0.000 1.365 97 R CA 0.163 56.449 56.100 0.310 0.000 1.251 97 R CB -0.967 29.486 30.300 0.255 0.000 3.538 97 R HN 0.550 nan 8.270 nan 0.000 0.512 98 Y N -0.342 120.087 120.300 0.216 0.000 3.129 98 Y HA 0.538 5.087 4.550 -0.000 0.000 0.266 98 Y C 0.702 176.490 175.900 -0.187 0.000 2.052 98 Y CA 0.345 58.439 58.100 -0.009 0.000 1.035 98 Y CB 0.040 38.464 38.460 -0.060 0.000 2.140 98 Y HN 0.587 nan 8.280 nan 0.000 0.420 99 A N 0.328 122.666 122.820 -0.804 0.000 2.019 99 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 99 A C 1.693 179.093 177.584 -0.307 0.000 1.164 99 A CA 1.899 53.493 52.037 -0.739 0.000 0.644 99 A CB -1.216 17.104 19.000 -1.134 0.000 0.805 99 A HN 0.537 nan 8.150 nan 0.000 0.449 100 F N 0.269 120.370 119.950 0.251 0.000 2.134 100 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 100 F C 2.773 178.781 175.800 0.347 0.000 1.097 100 F CA 1.373 59.654 58.000 0.469 0.000 1.264 100 F CB -0.976 38.443 39.000 0.698 0.000 1.001 100 F HN 0.103 nan 8.300 nan 0.000 0.479 101 S N 0.180 116.207 115.700 0.544 0.000 2.368 101 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 101 S C 2.518 177.219 174.600 0.168 0.000 1.030 101 S CA 1.155 59.616 58.200 0.435 0.000 0.999 101 S CB -1.102 62.297 63.200 0.331 0.000 0.844 101 S HN 0.509 nan 8.310 nan 0.000 0.459 102 G N 1.228 110.045 108.800 0.027 0.000 2.491 102 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 102 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 102 G C 1.450 176.423 174.900 0.122 0.000 1.180 102 G CA 1.318 46.380 45.100 -0.063 0.000 0.774 102 G HN 0.443 nan 8.290 nan 0.000 0.562 103 V N 1.321 121.325 119.914 0.150 0.000 2.379 103 V HA -0.019 4.100 4.120 -0.001 0.000 0.245 103 V C 3.303 179.374 176.094 -0.039 0.000 1.044 103 V CA 1.882 64.259 62.300 0.129 0.000 1.036 103 V CB -0.757 31.142 31.823 0.127 0.000 0.664 103 V HN 0.486 nan 8.190 nan 0.000 0.453 104 A N -0.456 122.248 122.820 -0.192 0.000 1.933 104 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 104 A C 2.027 179.327 177.584 -0.472 0.000 1.175 104 A CA 1.802 53.537 52.037 -0.503 0.000 0.628 104 A CB -0.655 17.561 19.000 -1.306 0.000 0.814 104 A HN 0.466 nan 8.150 nan 0.000 0.444 105 F N 0.133 119.904 119.950 -0.299 0.000 2.128 105 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 105 F C 2.748 178.415 175.800 -0.221 0.000 1.100 105 F CA 1.870 59.711 58.000 -0.264 0.000 1.260 105 F CB -0.747 38.082 39.000 -0.285 0.000 1.009 105 F HN 0.109 nan 8.300 nan 0.000 0.476 106 T N -0.933 113.607 114.554 -0.023 0.000 2.904 106 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 106 T C 2.269 176.783 174.700 -0.310 0.000 1.059 106 T CA 1.208 63.178 62.100 -0.217 0.000 1.137 106 T CB -0.801 67.945 68.868 -0.203 0.000 0.879 106 T HN 0.402 nan 8.240 nan 0.000 0.467 107 G N 0.866 109.551 108.800 -0.193 0.000 2.509 107 G HA2 0.049 4.008 3.960 -0.001 0.000 0.218 107 G HA3 0.049 4.008 3.960 -0.001 0.000 0.218 107 G C 1.579 176.357 174.900 -0.204 0.000 1.124 107 G CA 0.682 45.700 45.100 -0.137 0.000 0.776 107 G HN 0.559 nan 8.290 nan 0.000 0.547 108 A N -0.178 122.422 122.820 -0.367 0.000 2.167 108 A HA 0.261 4.581 4.320 -0.001 0.000 0.214 108 A C 1.340 178.736 177.584 -0.314 0.000 1.151 108 A CA 0.381 52.098 52.037 -0.533 0.000 0.735 108 A CB 0.017 18.276 19.000 -1.235 0.000 0.802 108 A HN 0.356 nan 8.150 nan 0.000 0.467 109 K N 1.166 121.502 120.400 -0.108 0.000 2.154 109 K HA 0.283 4.603 4.320 -0.001 0.000 0.264 109 K C -0.352 176.341 176.600 0.155 0.000 1.008 109 K CA -0.576 55.766 56.287 0.092 0.000 0.937 109 K CB 0.616 33.144 32.500 0.047 0.000 1.002 109 K HN 0.192 nan 8.250 nan 0.000 0.469 110 E N 2.143 122.440 120.200 0.162 0.000 2.392 110 E HA -0.040 4.310 4.350 -0.001 0.000 0.264 110 E C -0.087 176.577 176.600 0.108 0.000 1.024 110 E CA 0.260 56.722 56.400 0.105 0.000 0.903 110 E CB 0.344 30.084 29.700 0.067 0.000 0.963 110 E HN 0.598 nan 8.360 nan 0.000 0.432 111 N N 1.280 119.980 118.700 -0.001 0.000 2.776 111 N HA -0.232 4.508 4.740 -0.001 0.000 0.250 111 N C -0.936 174.365 175.510 -0.349 0.000 1.112 111 N CA 0.591 53.551 53.050 -0.150 0.000 0.733 111 N CB -1.387 36.983 38.487 -0.195 0.000 1.097 111 N HN 0.278 nan 8.380 nan 0.000 0.558 112 F N 1.528 121.392 119.950 -0.143 0.000 2.434 112 F HA 0.261 4.788 4.527 -0.000 0.000 0.355 112 F C 0.897 176.645 175.800 -0.087 0.000 1.115 112 F CA -0.641 57.259 58.000 -0.168 0.000 1.010 112 F CB 1.226 40.116 39.000 -0.183 0.000 1.234 112 F HN -0.054 nan 8.300 nan 0.000 0.439 113 S N 2.907 118.649 115.700 0.071 0.000 2.592 113 S HA 0.223 4.692 4.470 -0.001 0.000 0.271 113 S C 0.972 175.634 174.600 0.103 0.000 1.326 113 S CA -0.764 57.477 58.200 0.068 0.000 1.024 113 S CB 1.279 64.510 63.200 0.051 0.000 0.921 113 S HN 0.592 nan 8.310 nan 0.000 0.527 114 L N 1.519 122.756 121.223 0.024 0.000 2.083 114 L HA -0.022 4.317 4.340 -0.001 0.000 0.209 114 L C 2.201 179.047 176.870 -0.040 0.000 1.083 114 L CA 2.025 56.850 54.840 -0.025 0.000 0.752 114 L CB -1.294 40.720 42.059 -0.075 0.000 0.899 114 L HN 1.025 nan 8.230 nan 0.000 0.433 115 D N -1.904 118.486 120.400 -0.016 0.000 2.092 115 D HA -0.325 4.315 4.640 -0.001 0.000 0.193 115 D C 2.066 178.388 176.300 0.036 0.000 0.994 115 D CA 1.643 55.627 54.000 -0.027 0.000 0.828 115 D CB -0.333 40.471 40.800 0.007 0.000 0.963 115 D HN 0.383 nan 8.370 nan 0.000 0.450 116 W N 0.341 121.620 121.300 -0.035 0.000 2.363 116 W HA -0.197 4.463 4.660 -0.000 0.000 0.296 116 W C 2.328 178.864 176.519 0.027 0.000 1.212 116 W CA 1.291 58.641 57.345 0.008 0.000 1.260 116 W CB -0.433 29.038 29.460 0.018 0.000 1.131 116 W HN 0.122 nan 8.180 nan 0.000 0.530 117 C N 0.337 119.778 119.300 0.235 0.000 2.440 117 C HA -0.136 4.324 4.460 -0.001 0.000 0.278 117 C C 2.520 177.558 174.990 0.080 0.000 1.295 117 C CA 1.382 60.446 59.018 0.076 0.000 1.738 117 C CB -1.189 26.585 27.740 0.056 0.000 1.987 117 C HN 0.299 nan 8.230 nan 0.000 0.492 118 K N 0.232 120.577 120.400 -0.091 0.000 2.148 118 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 118 K C 2.294 178.882 176.600 -0.019 0.000 1.050 118 K CA 0.940 57.110 56.287 -0.195 0.000 0.942 118 K CB -0.137 31.983 32.500 -0.633 0.000 0.724 118 K HN 0.477 nan 8.250 nan 0.000 0.446 119 Q N 0.254 119.991 119.800 -0.105 0.000 2.077 119 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 119 Q C -0.750 175.249 176.000 -0.001 0.000 0.989 119 Q CA 1.674 57.432 55.803 -0.075 0.000 0.853 119 Q CB -1.674 26.957 28.738 -0.178 0.000 0.907 119 Q HN 0.308 nan 8.270 nan 0.000 0.418 120 P HA -0.112 nan 4.420 nan 0.000 0.218 120 P C 0.469 177.932 177.300 0.272 0.000 1.148 120 P CA 1.305 64.436 63.100 0.051 0.000 0.822 120 P CB -0.046 31.645 31.700 -0.015 0.000 0.784 121 D N -1.341 119.175 120.400 0.193 0.000 2.339 121 D HA 0.031 4.671 4.640 -0.001 0.000 0.217 121 D C 0.298 176.701 176.300 0.172 0.000 1.050 121 D CA 0.126 54.181 54.000 0.093 0.000 0.856 121 D CB 0.032 40.781 40.800 -0.083 0.000 0.922 121 D HN -0.011 nan 8.370 nan 0.000 0.518 122 V N 0.551 120.648 119.914 0.305 0.000 2.557 122 V HA 0.274 4.393 4.120 -0.001 0.000 0.301 122 V C 1.650 177.927 176.094 0.305 0.000 1.026 122 V CA 1.392 63.870 62.300 0.297 0.000 1.137 122 V CB 0.734 32.698 31.823 0.236 0.000 0.917 122 V HN 0.502 nan 8.190 nan 0.000 0.484 123 G N 3.865 112.784 108.800 0.197 0.000 2.213 123 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.226 123 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.226 123 G C 0.161 175.114 174.900 0.087 0.000 0.992 123 G CA -0.012 45.228 45.100 0.234 0.000 0.632 123 G HN 0.554 nan 8.290 nan 0.000 0.511 124 L N 1.555 122.609 121.223 -0.281 0.000 2.479 124 L HA 0.276 4.615 4.340 -0.001 0.000 0.270 124 L C -1.514 175.198 176.870 -0.265 0.000 1.236 124 L CA -1.512 52.943 54.840 -0.641 0.000 0.823 124 L CB 0.161 41.712 42.059 -0.846 0.000 1.098 124 L HN -0.060 nan 8.230 nan 0.000 0.500 125 P HA -0.046 nan 4.420 nan 0.000 0.262 125 P C -1.006 176.251 177.300 -0.071 0.000 1.182 125 P CA 0.290 63.339 63.100 -0.084 0.000 0.761 125 P CB 0.317 31.980 31.700 -0.062 0.000 0.795 126 K N 5.784 126.134 120.400 -0.083 0.000 2.276 126 K HA 0.273 4.593 4.320 -0.001 0.000 0.285 126 K C -2.334 174.198 176.600 -0.112 0.000 1.062 126 K CA -2.157 54.073 56.287 -0.095 0.000 0.918 126 K CB 0.073 32.527 32.500 -0.077 0.000 1.055 126 K HN 0.265 nan 8.250 nan 0.000 0.477 127 P HA -0.037 nan 4.420 nan 0.000 0.265 127 P C -0.458 176.752 177.300 -0.149 0.000 1.193 127 P CA 0.037 63.028 63.100 -0.181 0.000 0.765 127 P CB 0.586 32.175 31.700 -0.185 0.000 0.823 128 D N 1.185 121.501 120.400 -0.139 0.000 2.289 128 D HA 0.033 4.673 4.640 -0.001 0.000 0.207 128 D C 0.340 176.565 176.300 -0.125 0.000 0.966 128 D CA 1.136 55.070 54.000 -0.111 0.000 0.868 128 D CB 0.263 41.008 40.800 -0.092 0.000 0.943 128 D HN 0.136 nan 8.370 nan 0.000 0.514 129 L N 0.393 121.520 121.223 -0.159 0.000 2.543 129 L HA 0.285 4.625 4.340 -0.001 0.000 0.265 129 L C -1.667 175.064 176.870 -0.232 0.000 0.945 129 L CA -0.688 54.053 54.840 -0.165 0.000 0.869 129 L CB 2.350 44.338 42.059 -0.118 0.000 1.294 129 L HN -0.360 nan 8.230 nan 0.000 0.405 130 V N 6.242 125.957 119.914 -0.331 0.000 2.326 130 V HA 0.454 4.574 4.120 -0.001 0.000 0.281 130 V C -0.021 175.948 176.094 -0.209 0.000 1.015 130 V CA -0.458 61.569 62.300 -0.455 0.000 0.823 130 V CB 1.264 32.384 31.823 -1.171 0.000 1.009 130 V HN 0.631 nan 8.190 nan 0.000 0.436 131 L N 5.099 126.272 121.223 -0.083 0.000 2.305 131 L HA 0.491 4.831 4.340 -0.001 0.000 0.281 131 L C -0.546 176.399 176.870 0.125 0.000 1.085 131 L CA -0.103 54.753 54.840 0.028 0.000 0.813 131 L CB 0.901 42.951 42.059 -0.015 0.000 1.157 131 L HN 0.561 nan 8.230 nan 0.000 0.436 132 F N 4.365 124.352 119.950 0.061 0.000 2.375 132 F HA 0.439 4.965 4.527 -0.000 0.000 0.361 132 F C -0.619 175.167 175.800 -0.024 0.000 1.117 132 F CA -0.797 57.218 58.000 0.025 0.000 1.037 132 F CB 0.965 40.004 39.000 0.065 0.000 1.192 132 F HN 0.168 nan 8.300 nan 0.000 0.452 133 L N 6.401 127.296 121.223 -0.547 0.000 2.363 133 L HA 0.235 4.575 4.340 -0.001 0.000 0.286 133 L C 0.015 176.623 176.870 -0.437 0.000 1.106 133 L CA 0.430 55.053 54.840 -0.362 0.000 0.859 133 L CB 0.356 42.250 42.059 -0.275 0.000 1.223 133 L HN 0.554 nan 8.230 nan 0.000 0.446 134 Q N 3.267 122.980 119.800 -0.145 0.000 2.259 134 Q HA 0.686 5.026 4.340 -0.001 0.000 0.249 134 Q C -0.971 175.025 176.000 -0.007 0.000 0.914 134 Q CA -0.708 55.092 55.803 -0.005 0.000 0.904 134 Q CB 2.308 31.145 28.738 0.164 0.000 1.213 134 Q HN 0.359 nan 8.270 nan 0.000 0.428 135 L N 0.643 121.877 121.223 0.019 0.000 2.545 135 L HA 0.352 4.692 4.340 -0.001 0.000 0.258 135 L C -1.342 175.554 176.870 0.045 0.000 0.942 135 L CA -0.127 54.723 54.840 0.017 0.000 0.855 135 L CB 1.781 43.833 42.059 -0.012 0.000 1.374 135 L HN 0.713 nan 8.230 nan 0.000 0.411 136 Q N 3.053 122.874 119.800 0.035 0.000 2.261 136 Q HA 0.448 4.787 4.340 -0.001 0.000 0.252 136 Q C 0.750 176.767 176.000 0.028 0.000 0.915 136 Q CA 0.154 55.979 55.803 0.037 0.000 0.915 136 Q CB 0.931 29.685 28.738 0.027 0.000 1.204 136 Q HN 0.938 nan 8.270 nan 0.000 0.421 137 L N 1.249 122.494 121.223 0.036 0.000 2.051 137 L HA -0.292 4.048 4.340 -0.001 0.000 0.214 137 L C 2.759 179.632 176.870 0.006 0.000 1.076 137 L CA 2.089 56.946 54.840 0.029 0.000 0.758 137 L CB -0.441 41.645 42.059 0.046 0.000 0.890 137 L HN 0.974 nan 8.230 nan 0.000 0.433 138 A N -0.628 122.197 122.820 0.008 0.000 1.933 138 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 138 A C 1.819 179.397 177.584 -0.010 0.000 1.175 138 A CA 2.011 54.047 52.037 -0.001 0.000 0.628 138 A CB -0.420 18.582 19.000 0.004 0.000 0.814 138 A HN 0.430 nan 8.150 nan 0.000 0.444 139 D N -0.494 119.902 120.400 -0.007 0.000 2.277 139 D HA 0.146 4.785 4.640 -0.001 0.000 0.208 139 D C 2.027 178.314 176.300 -0.023 0.000 0.962 139 D CA 1.135 55.128 54.000 -0.012 0.000 0.865 139 D CB -0.063 40.734 40.800 -0.005 0.000 0.939 139 D HN 0.450 nan 8.370 nan 0.000 0.510 140 A N 1.167 123.971 122.820 -0.027 0.000 1.862 140 A HA 0.225 4.544 4.320 -0.001 0.000 0.211 140 A C 2.303 179.832 177.584 -0.093 0.000 1.220 140 A CA 1.316 53.324 52.037 -0.048 0.000 0.616 140 A CB -0.831 18.149 19.000 -0.032 0.000 0.878 140 A HN 0.142 nan 8.150 nan 0.000 0.453 141 A N -0.138 122.619 122.820 -0.106 0.000 2.023 141 A HA -0.213 4.107 4.320 -0.001 0.000 0.223 141 A C 2.268 179.779 177.584 -0.123 0.000 1.180 141 A CA 3.291 55.234 52.037 -0.157 0.000 0.659 141 A CB -1.119 17.826 19.000 -0.091 0.000 0.817 141 A HN 0.844 nan 8.150 nan 0.000 0.466 142 K N -0.190 120.164 120.400 -0.078 0.000 2.362 142 K HA 0.012 4.331 4.320 -0.001 0.000 0.200 142 K C 1.407 177.972 176.600 -0.057 0.000 1.046 142 K CA 1.214 57.469 56.287 -0.054 0.000 0.952 142 K CB -0.504 31.976 32.500 -0.033 0.000 0.753 142 K HN 0.646 nan 8.250 nan 0.000 0.466 143 R N 0.197 120.655 120.500 -0.071 0.000 3.701 143 R HA 0.354 4.693 4.340 -0.001 0.000 0.210 143 R C 1.009 177.263 176.300 -0.077 0.000 1.598 143 R CA 0.407 56.470 56.100 -0.061 0.000 1.427 143 R CB -0.532 29.738 30.300 -0.050 0.000 1.339 143 R HN 0.635 nan 8.270 nan 0.000 0.720 144 G N 0.873 109.634 108.800 -0.065 0.000 2.552 144 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.265 144 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.265 144 G C -0.404 174.435 174.900 -0.101 0.000 1.234 144 G CA -0.293 44.771 45.100 -0.061 0.000 0.944 144 G HN 0.689 nan 8.290 nan 0.000 0.568 145 A N -1.861 120.904 122.820 -0.091 0.000 2.524 145 A HA 0.831 5.150 4.320 -0.001 0.000 0.286 145 A C -0.570 176.958 177.584 -0.093 0.000 1.203 145 A CA -0.431 51.525 52.037 -0.134 0.000 0.736 145 A CB 0.841 19.817 19.000 -0.040 0.000 1.322 145 A HN 1.291 nan 8.150 nan 0.000 0.424 146 F N 0.753 120.724 119.950 0.035 0.000 2.506 146 F HA 0.449 4.976 4.527 -0.001 0.000 0.351 146 F C 1.426 177.242 175.800 0.026 0.000 1.136 146 F CA 0.753 58.777 58.000 0.040 0.000 1.298 146 F CB 0.683 39.712 39.000 0.048 0.000 1.145 146 F HN 0.693 nan 8.300 nan 0.000 0.593 147 G N -0.570 108.416 108.800 0.310 0.000 2.543 147 G HA2 0.398 4.357 3.960 -0.001 0.000 0.290 147 G HA3 0.398 4.357 3.960 -0.001 0.000 0.290 147 G C 0.400 175.352 174.900 0.086 0.000 1.310 147 G CA 0.114 45.301 45.100 0.145 0.000 1.025 147 G HN 0.938 nan 8.290 nan 0.000 0.502 148 H N -1.095 117.993 119.070 0.029 0.000 2.551 148 H HA 0.396 4.952 4.556 -0.001 0.000 0.271 148 H C 0.997 176.287 175.328 -0.064 0.000 0.984 148 H CA 0.476 56.515 56.048 -0.015 0.000 1.164 148 H CB -0.194 29.559 29.762 -0.015 0.000 1.437 148 H HN 0.546 nan 8.280 nan 0.000 0.550 149 E N 0.553 120.717 120.200 -0.059 0.000 2.392 149 E HA 0.172 4.521 4.350 -0.001 0.000 0.259 149 E C -0.021 176.456 176.600 -0.206 0.000 1.108 149 E CA -0.704 55.624 56.400 -0.120 0.000 0.916 149 E CB 1.314 30.968 29.700 -0.077 0.000 0.989 149 E HN 0.513 nan 8.360 nan 0.000 0.432 150 R N 0.573 120.860 120.500 -0.355 0.000 2.698 150 R HA -0.134 4.206 4.340 -0.001 0.000 0.266 150 R C -0.314 175.698 176.300 -0.481 0.000 1.026 150 R CA 0.534 56.278 56.100 -0.592 0.000 1.102 150 R CB 0.111 29.796 30.300 -1.025 0.000 0.978 150 R HN 0.588 nan 8.270 nan 0.000 0.436 151 Y N -1.530 118.565 120.300 -0.342 0.000 4.929 151 Y HA -0.272 4.277 4.550 -0.001 0.000 0.253 151 Y C -0.154 175.634 175.900 -0.187 0.000 0.946 151 Y CA 0.938 58.808 58.100 -0.383 0.000 1.905 151 Y CB -1.733 36.655 38.460 -0.121 0.000 1.400 151 Y HN 0.705 nan 8.280 nan 0.000 0.531 152 E N 2.169 122.273 120.200 -0.161 0.000 2.222 152 E HA 0.222 4.572 4.350 -0.001 0.000 0.312 152 E C 0.129 176.081 176.600 -1.081 0.000 1.263 152 E CA 0.347 56.459 56.400 -0.481 0.000 1.356 152 E CB -0.743 28.826 29.700 -0.219 0.000 1.180 152 E HN 0.724 nan 8.360 nan 0.000 0.494 153 N N -2.659 115.547 118.700 -0.823 0.000 2.396 153 N HA 0.219 4.958 4.740 -0.001 0.000 0.275 153 N C 0.819 176.231 175.510 -0.163 0.000 1.218 153 N CA -0.798 51.905 53.050 -0.580 0.000 0.812 153 N CB 0.988 39.364 38.487 -0.186 0.000 1.592 153 N HN -0.059 nan 8.380 nan 0.000 0.480 154 G N 0.112 108.973 108.800 0.101 0.000 2.442 154 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 154 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 154 G C 1.252 176.239 174.900 0.146 0.000 1.141 154 G CA 1.054 46.288 45.100 0.224 0.000 0.763 154 G HN 0.807 nan 8.290 nan 0.000 0.554 155 A N 0.086 122.974 122.820 0.113 0.000 1.898 155 A HA 0.131 4.450 4.320 -0.001 0.000 0.216 155 A C 2.170 179.801 177.584 0.078 0.000 1.181 155 A CA 1.415 53.504 52.037 0.087 0.000 0.620 155 A CB -0.476 18.575 19.000 0.086 0.000 0.819 155 A HN 0.364 nan 8.150 nan 0.000 0.442 156 F N 0.386 120.327 119.950 -0.014 0.000 2.163 156 F HA -0.140 4.387 4.527 -0.001 0.000 0.297 156 F C 2.565 178.313 175.800 -0.087 0.000 1.094 156 F CA 1.773 59.745 58.000 -0.047 0.000 1.290 156 F CB -0.037 38.962 39.000 -0.002 0.000 1.017 156 F HN 0.178 nan 8.300 nan 0.000 0.483 157 Q N 0.365 120.267 119.800 0.169 0.000 2.124 157 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 157 Q C 2.228 178.226 176.000 -0.004 0.000 0.977 157 Q CA 1.483 57.351 55.803 0.109 0.000 0.850 157 Q CB -0.689 28.210 28.738 0.269 0.000 0.901 157 Q HN 0.505 nan 8.270 nan 0.000 0.429 158 E N 1.239 121.443 120.200 0.007 0.000 2.077 158 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 158 E C 1.913 178.455 176.600 -0.097 0.000 0.989 158 E CA 0.888 57.285 56.400 -0.006 0.000 0.800 158 E CB 0.096 29.804 29.700 0.014 0.000 0.746 158 E HN 0.298 nan 8.360 nan 0.000 0.452 159 R N -0.068 120.298 120.500 -0.222 0.000 2.096 159 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 159 R C 2.427 178.489 176.300 -0.397 0.000 1.127 159 R CA 1.110 57.023 56.100 -0.311 0.000 0.968 159 R CB -0.277 29.769 30.300 -0.424 0.000 0.861 159 R HN 0.123 nan 8.270 nan 0.000 0.440 160 A N 1.236 123.722 122.820 -0.557 0.000 1.898 160 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 160 A C 2.057 179.506 177.584 -0.226 0.000 1.181 160 A CA 0.932 52.588 52.037 -0.635 0.000 0.620 160 A CB -0.435 17.913 19.000 -1.087 0.000 0.819 160 A HN 0.217 nan 8.150 nan 0.000 0.442 161 L N -0.120 121.109 121.223 0.010 0.000 2.042 161 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 161 L C 2.404 179.382 176.870 0.180 0.000 1.076 161 L CA 1.823 56.808 54.840 0.241 0.000 0.749 161 L CB -0.567 41.635 42.059 0.238 0.000 0.893 161 L HN 0.257 nan 8.230 nan 0.000 0.432 162 R N -0.863 119.669 120.500 0.054 0.000 2.091 162 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 162 R C 2.332 178.622 176.300 -0.016 0.000 1.136 162 R CA 1.654 57.776 56.100 0.036 0.000 0.959 162 R CB -1.711 28.564 30.300 -0.042 0.000 0.856 162 R HN 0.463 nan 8.270 nan 0.000 0.437 163 C N 0.085 119.313 119.300 -0.119 0.000 2.429 163 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 163 C C 2.597 177.505 174.990 -0.136 0.000 1.262 163 C CA 0.202 59.120 59.018 -0.167 0.000 1.733 163 C CB -1.217 26.351 27.740 -0.287 0.000 2.010 163 C HN 0.297 nan 8.230 nan 0.000 0.483 164 F N 0.592 120.458 119.950 -0.140 0.000 2.126 164 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 164 F C 2.661 178.144 175.800 -0.529 0.000 1.096 164 F CA 1.774 59.611 58.000 -0.272 0.000 1.255 164 F CB -0.987 37.824 39.000 -0.315 0.000 0.997 164 F HN 0.420 nan 8.300 nan 0.000 0.479 165 H N -0.624 118.347 119.070 -0.164 0.000 2.457 165 H HA -0.096 4.460 4.556 -0.001 0.000 0.294 165 H C 2.142 177.329 175.328 -0.234 0.000 1.064 165 H CA 1.211 57.091 56.048 -0.281 0.000 1.330 165 H CB -0.113 29.526 29.762 -0.204 0.000 1.395 165 H HN 0.288 nan 8.280 nan 0.000 0.541 166 Q N 0.730 120.493 119.800 -0.061 0.000 2.084 166 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 166 Q C 2.677 178.630 176.000 -0.079 0.000 0.978 166 Q CA 0.579 56.341 55.803 -0.068 0.000 0.844 166 Q CB -0.378 28.325 28.738 -0.058 0.000 0.898 166 Q HN 0.478 nan 8.270 nan 0.000 0.426 167 L N -0.334 120.852 121.223 -0.062 0.000 2.275 167 L HA -0.059 4.281 4.340 -0.001 0.000 0.215 167 L C 2.176 178.974 176.870 -0.119 0.000 1.119 167 L CA 0.535 55.424 54.840 0.082 0.000 0.790 167 L CB -0.290 41.984 42.059 0.359 0.000 0.919 167 L HN 0.212 nan 8.230 nan 0.000 0.443 168 M N -0.881 118.360 119.600 -0.598 0.000 2.562 168 M HA -0.092 4.388 4.480 -0.001 0.000 0.257 168 M C 1.756 177.764 176.300 -0.485 0.000 1.099 168 M CA 1.094 55.716 55.300 -1.130 0.000 1.099 168 M CB -0.062 31.818 32.600 -1.199 0.000 1.427 168 M HN 0.071 nan 8.290 nan 0.000 0.489 169 K N 0.051 120.320 120.400 -0.217 0.000 2.365 169 K HA -0.060 4.260 4.320 -0.001 0.000 0.199 169 K C 0.395 177.005 176.600 0.016 0.000 1.045 169 K CA 0.382 56.618 56.287 -0.085 0.000 0.962 169 K CB -0.100 32.368 32.500 -0.054 0.000 0.759 169 K HN 0.143 nan 8.250 nan 0.000 0.469 170 D N 1.912 122.373 120.400 0.102 0.000 2.367 170 D HA -0.040 4.599 4.640 -0.001 0.000 0.255 170 D C 0.639 177.111 176.300 0.287 0.000 1.300 170 D CA 0.284 54.432 54.000 0.247 0.000 0.959 170 D CB 0.866 41.933 40.800 0.444 0.000 1.064 170 D HN 0.182 nan 8.370 nan 0.000 0.509 171 T N -0.590 114.077 114.554 0.187 0.000 3.215 171 T HA -0.102 4.248 4.350 -0.001 0.000 0.254 171 T C 1.544 176.345 174.700 0.168 0.000 1.149 171 T CA 0.691 62.895 62.100 0.172 0.000 1.042 171 T CB -0.345 68.587 68.868 0.105 0.000 0.966 171 T HN 0.321 nan 8.240 nan 0.000 0.534 172 T N -0.268 114.404 114.554 0.196 0.000 3.118 172 T HA 0.316 4.666 4.350 -0.001 0.000 0.260 172 T C 0.450 175.226 174.700 0.128 0.000 1.139 172 T CA -0.106 62.088 62.100 0.156 0.000 1.085 172 T CB -0.353 68.622 68.868 0.179 0.000 0.934 172 T HN 0.401 nan 8.240 nan 0.000 0.518 173 L N 1.698 123.020 121.223 0.165 0.000 2.346 173 L HA 0.500 4.839 4.340 -0.001 0.000 0.274 173 L C -0.027 176.837 176.870 -0.009 0.000 1.007 173 L CA -1.118 53.732 54.840 0.017 0.000 0.818 173 L CB 1.667 43.674 42.059 -0.087 0.000 1.284 173 L HN -0.058 nan 8.230 nan 0.000 0.424 174 N N 2.125 120.750 118.700 -0.124 0.000 2.968 174 N HA 0.090 4.829 4.740 -0.001 0.000 0.271 174 N C -1.253 174.191 175.510 -0.110 0.000 1.174 174 N CA -0.298 52.713 53.050 -0.065 0.000 1.096 174 N CB -0.003 38.442 38.487 -0.070 0.000 1.403 174 N HN 0.282 nan 8.380 nan 0.000 0.522 175 W N 2.900 124.168 121.300 -0.055 0.000 2.266 175 W HA 0.342 5.002 4.660 -0.000 0.000 0.317 175 W C 0.386 176.883 176.519 -0.037 0.000 1.310 175 W CA -0.530 56.773 57.345 -0.070 0.000 1.207 175 W CB 0.862 30.272 29.460 -0.085 0.000 1.199 175 W HN -0.046 nan 8.180 nan 0.000 0.544 176 K N 4.533 125.068 120.400 0.223 0.000 2.426 176 K HA 0.388 4.708 4.320 -0.001 0.000 0.254 176 K C -0.467 176.240 176.600 0.178 0.000 0.936 176 K CA -0.979 55.396 56.287 0.147 0.000 0.801 176 K CB 1.689 34.229 32.500 0.066 0.000 1.139 176 K HN 0.264 nan 8.250 nan 0.000 0.424 177 M N 2.374 122.064 119.600 0.149 0.000 2.211 177 M HA 0.304 4.783 4.480 -0.001 0.000 0.356 177 M C -0.001 176.360 176.300 0.101 0.000 1.216 177 M CA -0.796 54.600 55.300 0.160 0.000 1.134 177 M CB 0.702 33.380 32.600 0.130 0.000 1.564 177 M HN 0.155 nan 8.290 nan 0.000 0.463 178 V N 2.228 122.195 119.914 0.088 0.000 2.487 178 V HA 0.201 4.321 4.120 -0.001 0.000 0.298 178 V C -0.297 175.812 176.094 0.024 0.000 1.028 178 V CA -1.019 61.302 62.300 0.035 0.000 0.860 178 V CB 2.006 33.832 31.823 0.004 0.000 0.991 178 V HN 0.732 nan 8.190 nan 0.000 0.427 179 D N 4.104 124.516 120.400 0.020 0.000 2.416 179 D HA 0.287 4.927 4.640 -0.001 0.000 0.240 179 D C 0.905 177.205 176.300 0.001 0.000 1.250 179 D CA 0.035 54.045 54.000 0.016 0.000 0.967 179 D CB 1.374 42.184 40.800 0.017 0.000 1.059 179 D HN 0.657 nan 8.370 nan 0.000 0.512 180 A N 2.802 125.614 122.820 -0.013 0.000 2.259 180 A HA -0.020 4.300 4.320 -0.001 0.000 0.208 180 A C 1.921 179.496 177.584 -0.015 0.000 1.201 180 A CA 0.634 52.656 52.037 -0.026 0.000 0.824 180 A CB -0.324 18.640 19.000 -0.061 0.000 0.838 180 A HN 0.510 nan 8.150 nan 0.000 0.485 181 S N -0.325 115.372 115.700 -0.005 0.000 2.527 181 S HA 0.051 4.521 4.470 -0.001 0.000 0.222 181 S C 0.898 175.497 174.600 -0.001 0.000 0.985 181 S CA 0.029 58.228 58.200 -0.002 0.000 0.921 181 S CB -0.126 63.077 63.200 0.004 0.000 0.772 181 S HN 0.562 nan 8.310 nan 0.000 0.529 182 K N 2.030 122.430 120.400 0.001 0.000 2.273 182 K HA 0.330 4.650 4.320 -0.001 0.000 0.240 182 K C 0.677 177.280 176.600 0.004 0.000 1.056 182 K CA 0.034 56.323 56.287 0.003 0.000 0.910 182 K CB 0.113 32.617 32.500 0.006 0.000 1.196 182 K HN 0.379 nan 8.250 nan 0.000 0.509 183 S N -0.399 115.305 115.700 0.007 0.000 2.589 183 S HA 0.056 4.525 4.470 -0.001 0.000 0.265 183 S C 1.484 176.093 174.600 0.015 0.000 1.342 183 S CA -0.478 57.727 58.200 0.008 0.000 1.005 183 S CB 0.166 63.371 63.200 0.009 0.000 0.909 183 S HN 0.518 nan 8.310 nan 0.000 0.555 184 I N 0.860 121.436 120.570 0.010 0.000 2.208 184 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 184 I C 2.577 178.722 176.117 0.047 0.000 1.097 184 I CA 1.499 62.808 61.300 0.016 0.000 1.363 184 I CB -0.400 37.597 38.000 -0.005 0.000 1.051 184 I HN 0.680 nan 8.210 nan 0.000 0.413 185 E N 0.775 121.001 120.200 0.043 0.000 2.106 185 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 185 E C 2.295 178.951 176.600 0.094 0.000 0.984 185 E CA 1.357 57.806 56.400 0.081 0.000 0.806 185 E CB -0.222 29.509 29.700 0.051 0.000 0.750 185 E HN 0.507 nan 8.360 nan 0.000 0.458 186 A N 0.885 123.736 122.820 0.051 0.000 1.898 186 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 186 A C 2.593 180.192 177.584 0.026 0.000 1.181 186 A CA 1.182 53.237 52.037 0.031 0.000 0.620 186 A CB -0.574 18.436 19.000 0.017 0.000 0.819 186 A HN 0.125 nan 8.150 nan 0.000 0.442 187 V N -0.158 119.778 119.914 0.035 0.000 2.343 187 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 187 V C 2.493 178.610 176.094 0.038 0.000 1.051 187 V CA 2.506 64.822 62.300 0.025 0.000 1.036 187 V CB -1.056 30.780 31.823 0.022 0.000 0.654 187 V HN 0.868 nan 8.190 nan 0.000 0.451 188 H N 0.841 119.901 119.070 -0.016 0.000 2.319 188 H HA -0.228 4.328 4.556 -0.001 0.000 0.299 188 H C 2.201 177.521 175.328 -0.013 0.000 1.092 188 H CA 2.397 58.435 56.048 -0.016 0.000 1.302 188 H CB -0.114 29.640 29.762 -0.014 0.000 1.373 188 H HN 0.441 nan 8.280 nan 0.000 0.497 189 E N 0.195 120.284 120.200 -0.186 0.000 2.077 189 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 189 E C 1.731 178.230 176.600 -0.168 0.000 0.989 189 E CA 1.685 57.949 56.400 -0.227 0.000 0.800 189 E CB -0.320 29.333 29.700 -0.077 0.000 0.746 189 E HN 0.573 nan 8.360 nan 0.000 0.452 190 D N -0.098 120.245 120.400 -0.096 0.000 2.104 190 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 190 D C 2.028 178.277 176.300 -0.084 0.000 0.994 190 D CA 1.174 55.134 54.000 -0.068 0.000 0.830 190 D CB -0.232 40.548 40.800 -0.034 0.000 0.959 190 D HN 0.310 nan 8.370 nan 0.000 0.452 191 I N 0.402 120.913 120.570 -0.099 0.000 2.315 191 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 191 I C 2.601 178.641 176.117 -0.127 0.000 1.117 191 I CA 0.715 61.962 61.300 -0.089 0.000 1.404 191 I CB -0.091 37.877 38.000 -0.053 0.000 1.071 191 I HN -0.067 nan 8.210 nan 0.000 0.419 192 R N 0.688 121.049 120.500 -0.230 0.000 2.081 192 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 192 R C 2.273 178.493 176.300 -0.133 0.000 1.131 192 R CA 1.495 57.460 56.100 -0.224 0.000 0.960 192 R CB -0.123 29.930 30.300 -0.411 0.000 0.856 192 R HN 0.162 nan 8.270 nan 0.000 0.436 193 V N 1.446 121.289 119.914 -0.118 0.000 2.358 193 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 193 V C 2.385 178.445 176.094 -0.057 0.000 1.047 193 V CA 1.559 63.817 62.300 -0.070 0.000 1.035 193 V CB -0.353 31.435 31.823 -0.058 0.000 0.658 193 V HN 0.330 nan 8.190 nan 0.000 0.452 194 L N -0.253 120.934 121.223 -0.060 0.000 2.046 194 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 194 L C 2.627 179.461 176.870 -0.061 0.000 1.077 194 L CA 1.712 56.523 54.840 -0.049 0.000 0.747 194 L CB -0.639 41.396 42.059 -0.041 0.000 0.896 194 L HN 0.308 nan 8.230 nan 0.000 0.432 195 S N -0.641 115.011 115.700 -0.079 0.000 2.356 195 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 195 S C 1.840 176.371 174.600 -0.114 0.000 1.032 195 S CA 1.067 59.207 58.200 -0.100 0.000 1.005 195 S CB -0.208 62.925 63.200 -0.111 0.000 0.867 195 S HN 0.406 nan 8.310 nan 0.000 0.449 196 E N 0.949 121.092 120.200 -0.095 0.000 2.118 196 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 196 E C 1.780 178.358 176.600 -0.037 0.000 0.992 196 E CA 1.257 57.618 56.400 -0.064 0.000 0.804 196 E CB -0.368 29.333 29.700 0.003 0.000 0.741 196 E HN 0.462 nan 8.360 nan 0.000 0.458 197 D N 0.374 120.753 120.400 -0.035 0.000 2.117 197 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 197 D C 1.893 178.174 176.300 -0.031 0.000 0.987 197 D CA 1.579 55.566 54.000 -0.023 0.000 0.829 197 D CB -0.045 40.742 40.800 -0.022 0.000 0.961 197 D HN 0.122 nan 8.370 nan 0.000 0.460 198 A N 0.082 122.873 122.820 -0.049 0.000 1.933 198 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 198 A C 2.416 179.966 177.584 -0.057 0.000 1.175 198 A CA 1.135 53.140 52.037 -0.055 0.000 0.628 198 A CB -0.803 18.154 19.000 -0.071 0.000 0.814 198 A HN 0.372 nan 8.150 nan 0.000 0.444 199 I N -0.326 120.199 120.570 -0.075 0.000 2.208 199 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 199 I C 2.947 179.052 176.117 -0.019 0.000 1.097 199 I CA 1.141 62.397 61.300 -0.073 0.000 1.363 199 I CB -0.290 37.619 38.000 -0.153 0.000 1.051 199 I HN 0.379 nan 8.210 nan 0.000 0.413 200 A N 0.585 123.403 122.820 -0.003 0.000 1.840 200 A HA -0.186 4.134 4.320 -0.001 0.000 0.214 200 A C 2.436 180.021 177.584 0.002 0.000 1.198 200 A CA 2.422 54.468 52.037 0.015 0.000 0.608 200 A CB -1.126 17.886 19.000 0.021 0.000 0.839 200 A HN 0.488 nan 8.150 nan 0.000 0.443 201 T N -2.693 111.857 114.554 -0.006 0.000 2.739 201 T HA 0.224 4.574 4.350 -0.001 0.000 0.249 201 T C 2.099 176.792 174.700 -0.013 0.000 1.050 201 T CA 1.657 63.753 62.100 -0.007 0.000 1.165 201 T CB -1.034 67.829 68.868 -0.008 0.000 0.872 201 T HN 0.737 nan 8.240 nan 0.000 0.411 202 A N 2.331 125.138 122.820 -0.022 0.000 2.023 202 A HA -0.203 4.117 4.320 -0.001 0.000 0.223 202 A C 2.625 180.194 177.584 -0.025 0.000 1.180 202 A CA 3.029 55.049 52.037 -0.028 0.000 0.659 202 A CB -1.892 17.082 19.000 -0.043 0.000 0.817 202 A HN 0.871 nan 8.150 nan 0.000 0.466 203 T N -2.623 111.918 114.554 -0.022 0.000 3.072 203 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 203 T C 1.288 175.982 174.700 -0.009 0.000 1.127 203 T CA 1.160 63.249 62.100 -0.017 0.000 1.107 203 T CB -0.321 68.538 68.868 -0.014 0.000 0.910 203 T HN 0.654 nan 8.240 nan 0.000 0.513 204 E N 1.232 121.429 120.200 -0.006 0.000 2.401 204 E HA 0.074 4.424 4.350 -0.001 0.000 0.199 204 E C 1.022 177.621 176.600 -0.002 0.000 1.023 204 E CA 0.858 57.257 56.400 -0.002 0.000 0.859 204 E CB -0.149 29.551 29.700 -0.001 0.000 0.780 204 E HN 0.797 nan 8.360 nan 0.000 0.523 205 K N 1.646 122.044 120.400 -0.004 0.000 2.208 205 K HA 0.420 4.740 4.320 -0.001 0.000 0.247 205 K C -2.855 173.743 176.600 -0.005 0.000 0.953 205 K CA -2.061 54.224 56.287 -0.003 0.000 0.837 205 K CB 0.240 32.739 32.500 -0.003 0.000 1.131 205 K HN -0.225 nan 8.250 nan 0.000 0.431 206 P HA 0.149 nan 4.420 nan 0.000 0.270 206 P C -0.234 177.062 177.300 -0.007 0.000 1.223 206 P CA -0.704 62.395 63.100 -0.002 0.000 0.785 206 P CB 0.321 32.024 31.700 0.004 0.000 0.923 207 L N 1.640 122.857 121.223 -0.010 0.000 2.499 207 L HA 0.330 4.669 4.340 -0.001 0.000 0.273 207 L C 0.729 177.592 176.870 -0.012 0.000 1.195 207 L CA 0.760 55.589 54.840 -0.018 0.000 0.882 207 L CB -0.576 41.472 42.059 -0.019 0.000 1.133 207 L HN 0.479 nan 8.230 nan 0.000 0.483 208 G N 3.895 112.683 108.800 -0.019 0.000 2.557 208 G HA2 0.454 4.413 3.960 -0.001 0.000 0.292 208 G HA3 0.454 4.413 3.960 -0.001 0.000 0.292 208 G C -1.027 173.864 174.900 -0.015 0.000 1.237 208 G CA -0.607 44.487 45.100 -0.011 0.000 0.978 208 G HN 0.718 nan 8.290 nan 0.000 0.498 209 E N -0.688 119.511 120.200 -0.000 0.000 2.187 209 E HA 0.297 4.647 4.350 -0.001 0.000 0.268 209 E C -0.879 175.712 176.600 -0.016 0.000 0.896 209 E CA -0.792 55.609 56.400 0.002 0.000 0.766 209 E CB 2.492 32.219 29.700 0.046 0.000 1.142 209 E HN 0.267 nan 8.360 nan 0.000 0.408 210 L N 4.035 125.203 121.223 -0.092 0.000 2.455 210 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 210 L C -0.377 176.497 176.870 0.006 0.000 1.174 210 L CA 0.470 55.185 54.840 -0.209 0.000 0.869 210 L CB -0.283 41.487 42.059 -0.482 0.000 1.130 210 L HN 0.728 nan 8.230 nan 0.000 0.474 211 W N 3.901 125.239 121.300 0.064 0.000 4.141 211 W HA -0.272 4.387 4.660 -0.000 0.000 0.336 211 W C 0.342 176.894 176.519 0.054 0.000 1.258 211 W CA 0.860 58.244 57.345 0.065 0.000 0.747 211 W CB -1.952 27.540 29.460 0.052 0.000 2.338 211 W HN 0.704 nan 8.180 nan 0.000 1.410 212 K N 0.000 120.533 120.400 0.222 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.377 56.287 0.151 0.000 0.838 212 K CB 0.000 32.577 32.500 0.128 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543