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 3b6v_1_A DATA FIRST_RESID 8 DATA SEQUENCE SEALKVVARC RPLSRKEEAA GHEQILTMDV KLGQVTLRNP RAAPGELPKT DATA SEQUENCE FTFDAVYDAS SKQADLYDET VRPLIDSVLQ GFNGTVFAYG QTGTGKTYTM DATA SEQUENCE QGTWVEPELR GVIPNAFEHI FTHISRSQNQ QYLVRASYLE IYQEEIRDLL DATA SEQUENCE SXXXXKRLEL KENPETGVYI KDLSSFVTKN VKEIEHVMNL GNQTRXXXXX DATA SEQUENCE XXXXXSSRSH AIFIITVECS EXXXXXXXHI RVGKLNLVDL AGSEXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXNLSL SALGNVIAAL DATA SEQUENCE AXXXXXHIPY RDSKLTRLLQ DSLGGNAKTI MVATLGPASH SYDESLSTLR DATA SEQUENCE FANRAKNIKN KPRVNEDPKD TLLR 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.604 174.600 0.007 0.000 1.055 8 S CA 0.000 58.212 58.200 0.021 0.000 1.107 8 S CB 0.000 63.211 63.200 0.018 0.000 0.593 9 E N 1.242 121.444 120.200 0.004 0.000 2.431 9 E HA 0.555 4.928 4.350 0.038 0.000 0.287 9 E C -1.272 175.327 176.600 -0.001 0.000 1.032 9 E CA -0.657 55.737 56.400 -0.009 0.000 0.839 9 E CB 1.215 30.896 29.700 -0.032 0.000 1.218 9 E HN 0.930 nan 8.360 nan 0.000 0.424 10 A N 3.428 126.247 122.820 -0.002 0.000 2.354 10 A HA 0.406 4.749 4.320 0.038 0.000 0.269 10 A C -0.127 177.462 177.584 0.008 0.000 1.109 10 A CA -0.608 51.433 52.037 0.006 0.000 0.800 10 A CB 0.602 19.607 19.000 0.007 0.000 1.045 10 A HN 0.539 nan 8.150 nan 0.000 0.489 11 L N 1.794 123.029 121.223 0.021 0.000 2.559 11 L HA 0.089 4.452 4.340 0.038 0.000 0.274 11 L C 0.590 177.470 176.870 0.017 0.000 1.205 11 L CA 0.905 55.762 54.840 0.029 0.000 0.907 11 L CB -0.299 41.790 42.059 0.051 0.000 1.153 11 L HN 0.767 nan 8.230 nan 0.000 0.490 12 K N 4.805 125.205 120.400 -0.000 0.000 2.285 12 K HA 0.442 4.784 4.320 0.038 0.000 0.286 12 K C -1.224 175.361 176.600 -0.024 0.000 1.072 12 K CA -0.582 55.703 56.287 -0.003 0.000 0.913 12 K CB 0.711 33.200 32.500 -0.017 0.000 1.067 12 K HN 0.526 nan 8.250 nan 0.000 0.479 13 V N 5.674 125.598 119.914 0.015 0.000 2.435 13 V HA 0.423 4.565 4.120 0.038 0.000 0.290 13 V C -0.280 175.792 176.094 -0.037 0.000 1.030 13 V CA -0.798 61.479 62.300 -0.038 0.000 0.881 13 V CB 1.239 33.077 31.823 0.025 0.000 0.983 13 V HN 0.665 nan 8.190 nan 0.000 0.445 14 V N 1.832 121.662 119.914 -0.140 0.000 2.962 14 V HA 1.039 5.181 4.120 0.038 0.000 0.313 14 V C -0.171 175.785 176.094 -0.231 0.000 1.099 14 V CA -0.807 61.441 62.300 -0.087 0.000 0.971 14 V CB 1.903 33.795 31.823 0.114 0.000 1.028 14 V HN 1.110 nan 8.190 nan 0.000 0.430 15 A N 3.660 126.372 122.820 -0.179 0.000 2.324 15 A HA 0.928 5.271 4.320 0.038 0.000 0.330 15 A C -0.179 177.436 177.584 0.052 0.000 1.165 15 A CA -0.880 51.049 52.037 -0.180 0.000 0.813 15 A CB 1.346 20.228 19.000 -0.197 0.000 1.197 15 A HN 1.069 nan 8.150 nan 0.000 0.484 16 R N 0.938 121.451 120.500 0.021 0.000 2.628 16 R HA 0.572 4.935 4.340 0.038 0.000 0.288 16 R C -1.812 174.507 176.300 0.031 0.000 0.980 16 R CA -0.343 55.803 56.100 0.077 0.000 0.891 16 R CB 1.759 32.083 30.300 0.040 0.000 1.188 16 R HN 0.823 nan 8.270 nan 0.000 0.450 17 C N 5.211 124.537 119.300 0.045 0.000 2.369 17 C HA 0.553 5.036 4.460 0.038 0.000 0.322 17 C C 0.069 175.057 174.990 -0.003 0.000 1.258 17 C CA -0.753 58.273 59.018 0.014 0.000 1.487 17 C CB 0.725 28.479 27.740 0.023 0.000 2.165 17 C HN 1.028 nan 8.230 nan 0.000 0.483 18 R N 5.248 125.726 120.500 -0.037 0.000 2.637 18 R HA 0.620 4.982 4.340 0.038 0.000 0.269 18 R C -2.608 173.664 176.300 -0.047 0.000 1.089 18 R CA -0.748 55.307 56.100 -0.076 0.000 1.177 18 R CB -0.232 29.998 30.300 -0.116 0.000 1.091 18 R HN 0.415 nan 8.270 nan 0.000 0.540 19 P HA -0.014 nan 4.420 nan 0.000 0.272 19 P C -0.791 176.501 177.300 -0.013 0.000 1.240 19 P CA -0.529 62.556 63.100 -0.024 0.000 0.791 19 P CB 0.371 32.058 31.700 -0.023 0.000 0.978 20 L N 1.384 122.607 121.223 0.000 0.000 2.426 20 L HA 0.275 4.638 4.340 0.038 0.000 0.271 20 L C 0.361 177.244 176.870 0.022 0.000 1.169 20 L CA 0.443 55.290 54.840 0.012 0.000 0.836 20 L CB 0.163 42.231 42.059 0.016 0.000 1.112 20 L HN 0.458 nan 8.230 nan 0.000 0.465 21 S N 3.765 119.488 115.700 0.039 0.000 2.616 21 S HA 0.406 4.898 4.470 0.038 0.000 0.277 21 S C 1.099 175.728 174.600 0.048 0.000 1.234 21 S CA -0.553 57.672 58.200 0.042 0.000 1.028 21 S CB 1.516 64.747 63.200 0.052 0.000 0.988 21 S HN 0.723 nan 8.310 nan 0.000 0.522 22 R N 1.556 122.079 120.500 0.039 0.000 2.082 22 R HA -0.072 4.290 4.340 0.038 0.000 0.234 22 R C 2.563 178.889 176.300 0.043 0.000 1.136 22 R CA 2.132 58.253 56.100 0.035 0.000 0.935 22 R CB -1.158 29.159 30.300 0.028 0.000 0.842 22 R HN 0.668 nan 8.270 nan 0.000 0.430 23 K N 0.422 120.851 120.400 0.048 0.000 2.059 23 K HA -0.221 4.122 4.320 0.038 0.000 0.212 23 K C 2.044 178.696 176.600 0.085 0.000 1.050 23 K CA 2.196 58.516 56.287 0.054 0.000 0.927 23 K CB -0.419 32.112 32.500 0.052 0.000 0.714 23 K HN 0.568 nan 8.250 nan 0.000 0.447 24 E N -0.554 119.724 120.200 0.130 0.000 2.077 24 E HA -0.142 4.231 4.350 0.038 0.000 0.193 24 E C 2.402 179.099 176.600 0.161 0.000 0.989 24 E CA 1.531 58.074 56.400 0.238 0.000 0.800 24 E CB -0.097 29.752 29.700 0.248 0.000 0.746 24 E HN 0.397 nan 8.360 nan 0.000 0.452 25 E N 0.014 120.266 120.200 0.087 0.000 2.106 25 E HA -0.140 4.233 4.350 0.038 0.000 0.192 25 E C 1.982 178.583 176.600 0.003 0.000 0.984 25 E CA 0.746 57.171 56.400 0.042 0.000 0.806 25 E CB -0.330 29.389 29.700 0.032 0.000 0.750 25 E HN 0.466 nan 8.360 nan 0.000 0.458 26 A N 0.701 123.524 122.820 0.006 0.000 1.972 26 A HA 0.010 4.352 4.320 0.038 0.000 0.219 26 A C 2.435 179.989 177.584 -0.050 0.000 1.169 26 A CA 1.801 53.831 52.037 -0.013 0.000 0.635 26 A CB -0.647 18.353 19.000 0.001 0.000 0.810 26 A HN 0.461 nan 8.150 nan 0.000 0.446 27 A N -1.871 120.902 122.820 -0.079 0.000 2.168 27 A HA 0.385 4.727 4.320 0.038 0.000 0.215 27 A C 1.746 179.120 177.584 -0.351 0.000 1.152 27 A CA 1.333 53.251 52.037 -0.199 0.000 0.716 27 A CB -0.830 18.047 19.000 -0.205 0.000 0.794 27 A HN 1.955 nan 8.150 nan 0.000 0.465 28 G N -1.213 107.435 108.800 -0.254 0.000 2.164 28 G HA2 -0.192 3.791 3.960 0.038 0.000 0.212 28 G HA3 -0.192 3.791 3.960 0.038 0.000 0.212 28 G C -0.260 174.533 174.900 -0.180 0.000 1.031 28 G CA 0.121 45.107 45.100 -0.190 0.000 0.730 28 G HN 0.780 nan 8.290 nan 0.000 0.501 29 H N 0.731 119.823 119.070 0.037 0.000 2.556 29 H HA 0.596 5.171 4.556 0.032 0.000 0.310 29 H C 0.640 175.968 175.328 -0.000 0.000 1.057 29 H CA 0.241 56.305 56.048 0.027 0.000 1.264 29 H CB 1.014 30.809 29.762 0.056 0.000 1.404 29 H HN 0.601 nan 8.280 nan 0.000 0.462 30 E N 3.023 123.292 120.200 0.116 0.000 2.373 30 E HA 0.046 4.418 4.350 0.038 0.000 0.263 30 E C 0.169 176.787 176.600 0.030 0.000 1.073 30 E CA -0.801 55.632 56.400 0.055 0.000 0.894 30 E CB 0.592 30.314 29.700 0.037 0.000 1.008 30 E HN 0.762 nan 8.360 nan 0.000 0.420 31 Q N 0.052 119.864 119.800 0.019 0.000 2.364 31 Q HA 0.378 4.740 4.340 0.038 0.000 0.267 31 Q C 0.579 176.588 176.000 0.015 0.000 0.999 31 Q CA 0.707 56.513 55.803 0.006 0.000 0.886 31 Q CB 0.229 28.974 28.738 0.012 0.000 1.243 31 Q HN 0.817 nan 8.270 nan 0.000 0.415 32 I N 0.469 121.050 120.570 0.018 0.000 4.670 32 I HA 0.313 4.505 4.170 0.038 0.000 0.339 32 I C -0.816 175.342 176.117 0.069 0.000 1.310 32 I CA -0.481 60.848 61.300 0.049 0.000 1.288 32 I CB 0.686 38.730 38.000 0.073 0.000 1.427 32 I HN 0.352 nan 8.210 nan 0.000 0.494 33 L N 1.960 123.212 121.223 0.048 0.000 2.282 33 L HA 0.686 5.049 4.340 0.038 0.000 0.288 33 L C -0.498 176.402 176.870 0.051 0.000 1.033 33 L CA 0.334 55.209 54.840 0.058 0.000 0.807 33 L CB 1.669 43.751 42.059 0.039 0.000 1.209 33 L HN 0.064 nan 8.230 nan 0.000 0.423 34 T N 5.828 120.421 114.554 0.064 0.000 2.893 34 T HA 0.665 5.038 4.350 0.038 0.000 0.291 34 T C -0.620 174.119 174.700 0.064 0.000 1.028 34 T CA -0.516 61.616 62.100 0.054 0.000 0.995 34 T CB 1.389 70.286 68.868 0.048 0.000 1.051 34 T HN 0.490 nan 8.240 nan 0.000 0.470 35 M N 2.153 121.783 119.600 0.052 0.000 2.530 35 M HA 0.439 4.941 4.480 0.038 0.000 0.307 35 M C -1.194 175.126 176.300 0.033 0.000 1.161 35 M CA -0.937 54.395 55.300 0.054 0.000 0.903 35 M CB 2.220 34.850 32.600 0.050 0.000 1.711 35 M HN 0.421 nan 8.290 nan 0.000 0.451 36 D N 1.942 122.359 120.400 0.029 0.000 2.461 36 D HA 0.298 4.960 4.640 0.038 0.000 0.240 36 D C 0.341 176.637 176.300 -0.007 0.000 1.094 36 D CA -0.307 53.699 54.000 0.010 0.000 0.868 36 D CB 1.719 42.525 40.800 0.009 0.000 1.062 36 D HN 0.329 nan 8.370 nan 0.000 0.530 37 V N 4.142 124.041 119.914 -0.025 0.000 2.427 37 V HA -0.205 3.937 4.120 0.038 0.000 0.248 37 V C 2.839 178.895 176.094 -0.064 0.000 1.051 37 V CA 2.511 64.772 62.300 -0.064 0.000 1.048 37 V CB -0.657 31.122 31.823 -0.073 0.000 0.666 37 V HN 0.685 nan 8.190 nan 0.000 0.456 38 K N 0.142 120.519 120.400 -0.039 0.000 2.032 38 K HA -0.114 4.228 4.320 0.038 0.000 0.209 38 K C 1.853 178.435 176.600 -0.030 0.000 1.048 38 K CA 2.149 58.416 56.287 -0.033 0.000 0.927 38 K CB -0.892 31.596 32.500 -0.021 0.000 0.712 38 K HN 0.562 nan 8.250 nan 0.000 0.441 39 L N -0.580 120.629 121.223 -0.022 0.000 2.592 39 L HA 0.252 4.614 4.340 0.038 0.000 0.227 39 L C 1.443 178.306 176.870 -0.011 0.000 1.127 39 L CA 0.304 55.133 54.840 -0.017 0.000 0.884 39 L CB -0.064 41.986 42.059 -0.015 0.000 1.065 39 L HN 0.610 nan 8.230 nan 0.000 0.457 40 G N 0.986 109.781 108.800 -0.010 0.000 2.314 40 G HA2 -0.269 3.714 3.960 0.038 0.000 0.292 40 G HA3 -0.269 3.714 3.960 0.038 0.000 0.292 40 G C -0.052 174.893 174.900 0.075 0.000 1.059 40 G CA 0.085 45.200 45.100 0.025 0.000 0.982 40 G HN 0.465 nan 8.290 nan 0.000 0.505 41 Q N -1.438 118.400 119.800 0.063 0.000 2.377 41 Q HA 0.683 5.045 4.340 0.038 0.000 0.271 41 Q C -0.489 175.591 176.000 0.133 0.000 1.077 41 Q CA -0.979 54.870 55.803 0.077 0.000 0.820 41 Q CB 3.057 31.809 28.738 0.023 0.000 1.347 41 Q HN 0.204 nan 8.270 nan 0.000 0.444 42 V N 1.239 121.271 119.914 0.196 0.000 2.604 42 V HA 0.537 4.680 4.120 0.038 0.000 0.305 42 V C -0.474 175.749 176.094 0.214 0.000 1.043 42 V CA -0.535 61.899 62.300 0.223 0.000 0.888 42 V CB 2.090 34.108 31.823 0.326 0.000 0.995 42 V HN 0.775 nan 8.190 nan 0.000 0.429 43 T N 5.405 120.056 114.554 0.162 0.000 2.824 43 T HA 0.644 5.017 4.350 0.038 0.000 0.282 43 T C -1.127 173.667 174.700 0.157 0.000 0.993 43 T CA -0.313 61.876 62.100 0.148 0.000 0.967 43 T CB 1.505 70.425 68.868 0.087 0.000 0.960 43 T HN 0.390 nan 8.240 nan 0.000 0.441 44 L N 3.872 125.210 121.223 0.192 0.000 2.343 44 L HA 0.535 4.897 4.340 0.038 0.000 0.278 44 L C -0.233 176.777 176.870 0.232 0.000 0.996 44 L CA -0.476 54.491 54.840 0.211 0.000 0.831 44 L CB 1.002 43.198 42.059 0.228 0.000 1.232 44 L HN 0.516 nan 8.230 nan 0.000 0.413 45 R N 2.745 123.351 120.500 0.178 0.000 2.438 45 R HA 0.244 4.607 4.340 0.038 0.000 0.287 45 R C -0.208 176.155 176.300 0.104 0.000 1.077 45 R CA -0.472 55.699 56.100 0.118 0.000 1.034 45 R CB 0.426 30.759 30.300 0.056 0.000 0.993 45 R HN 0.549 nan 8.270 nan 0.000 0.459 46 N N 3.731 122.387 118.700 -0.073 0.000 2.408 46 N HA 0.115 4.878 4.740 0.038 0.000 0.257 46 N C -1.961 173.348 175.510 -0.335 0.000 1.064 46 N CA -2.259 50.455 53.050 -0.559 0.000 0.952 46 N CB 1.271 39.451 38.487 -0.511 0.000 1.093 46 N HN 0.261 nan 8.380 nan 0.000 0.490 47 P HA -0.010 nan 4.420 nan 0.000 0.226 47 P C 0.494 177.712 177.300 -0.136 0.000 1.153 47 P CA 0.996 64.007 63.100 -0.148 0.000 0.777 47 P CB 0.208 31.858 31.700 -0.084 0.000 0.794 48 R N -0.350 120.029 120.500 -0.201 0.000 2.586 48 R HA 0.657 5.020 4.340 0.038 0.000 0.306 48 R C 0.820 177.048 176.300 -0.119 0.000 1.079 48 R CA 0.204 56.226 56.100 -0.129 0.000 1.083 48 R CB -1.253 28.980 30.300 -0.111 0.000 1.306 48 R HN 0.281 nan 8.270 nan 0.000 0.567 49 A N 0.593 123.339 122.820 -0.123 0.000 2.363 49 A HA 0.752 5.095 4.320 0.038 0.000 0.270 49 A C 0.872 178.429 177.584 -0.046 0.000 1.121 49 A CA 0.047 52.033 52.037 -0.085 0.000 0.800 49 A CB 0.329 19.281 19.000 -0.079 0.000 1.052 49 A HN 1.081 nan 8.150 nan 0.000 0.493 50 A N 3.702 126.505 122.820 -0.030 0.000 2.406 50 A HA 0.562 4.905 4.320 0.038 0.000 0.243 50 A C -2.018 175.558 177.584 -0.014 0.000 1.082 50 A CA -1.117 50.910 52.037 -0.018 0.000 0.786 50 A CB -0.538 18.456 19.000 -0.010 0.000 1.029 50 A HN 0.706 nan 8.150 nan 0.000 0.495 51 P HA 0.249 nan 4.420 nan 0.000 0.267 51 P C 0.742 178.038 177.300 -0.006 0.000 1.209 51 P CA 1.340 64.435 63.100 -0.008 0.000 0.763 51 P CB 0.710 32.406 31.700 -0.007 0.000 0.816 52 G N 1.918 110.715 108.800 -0.005 0.000 2.195 52 G HA2 -0.210 3.772 3.960 0.038 0.000 0.224 52 G HA3 -0.210 3.772 3.960 0.038 0.000 0.224 52 G C 0.090 174.988 174.900 -0.003 0.000 0.990 52 G CA -0.094 45.004 45.100 -0.004 0.000 0.639 52 G HN 0.670 nan 8.290 nan 0.000 0.514 53 E N 0.606 120.804 120.200 -0.003 0.000 2.313 53 E HA 0.543 4.915 4.350 0.038 0.000 0.276 53 E C 0.179 176.781 176.600 0.003 0.000 1.031 53 E CA -0.584 55.816 56.400 -0.000 0.000 0.857 53 E CB 0.363 30.063 29.700 -0.001 0.000 1.040 53 E HN 0.340 nan 8.360 nan 0.000 0.408 54 L N 5.968 127.195 121.223 0.005 0.000 2.307 54 L HA 0.385 4.747 4.340 0.038 0.000 0.282 54 L C -1.918 174.965 176.870 0.021 0.000 1.051 54 L CA -2.141 52.704 54.840 0.007 0.000 0.804 54 L CB 1.112 43.169 42.059 -0.003 0.000 1.197 54 L HN 0.549 nan 8.230 nan 0.000 0.431 55 P HA 0.038 nan 4.420 nan 0.000 0.269 55 P C -1.052 176.277 177.300 0.048 0.000 1.211 55 P CA -0.103 63.035 63.100 0.063 0.000 0.781 55 P CB 0.391 32.130 31.700 0.064 0.000 0.877 56 K N 0.784 121.236 120.400 0.086 0.000 2.143 56 K HA 0.453 4.796 4.320 0.038 0.000 0.272 56 K C -0.299 176.301 176.600 0.001 0.000 1.001 56 K CA -0.321 55.969 56.287 0.005 0.000 0.915 56 K CB 0.853 33.390 32.500 0.062 0.000 1.047 56 K HN 0.365 nan 8.250 nan 0.000 0.458 57 T N 2.752 117.205 114.554 -0.168 0.000 2.824 57 T HA 0.487 4.859 4.350 0.038 0.000 0.282 57 T C -0.966 173.531 174.700 -0.339 0.000 0.993 57 T CA -0.570 61.466 62.100 -0.107 0.000 0.967 57 T CB 0.359 69.178 68.868 -0.081 0.000 0.960 57 T HN 0.238 nan 8.240 nan 0.000 0.441 58 F N 1.307 121.194 119.950 -0.104 0.000 2.508 58 F HA 0.537 5.086 4.527 0.035 0.000 0.325 58 F C 0.756 176.266 175.800 -0.482 0.000 1.090 58 F CA -0.741 57.085 58.000 -0.290 0.000 0.945 58 F CB 2.161 41.022 39.000 -0.232 0.000 1.156 58 F HN 0.346 nan 8.300 nan 0.000 0.463 59 T N 3.731 117.994 114.554 -0.486 0.000 2.797 59 T HA 0.654 5.026 4.350 0.038 0.000 0.279 59 T C -0.916 173.369 174.700 -0.692 0.000 0.991 59 T CA -0.421 61.420 62.100 -0.433 0.000 0.979 59 T CB 0.594 69.334 68.868 -0.214 0.000 0.943 59 T HN 0.261 nan 8.240 nan 0.000 0.444 60 F N 0.275 120.256 119.950 0.052 0.000 2.640 60 F HA 0.369 4.918 4.527 0.035 0.000 0.324 60 F C 1.305 177.110 175.800 0.009 0.000 1.077 60 F CA -1.176 56.845 58.000 0.034 0.000 0.965 60 F CB 1.367 40.390 39.000 0.038 0.000 1.351 60 F HN 0.425 nan 8.300 nan 0.000 0.487 61 D N 0.742 121.277 120.400 0.224 0.000 2.178 61 D HA 0.050 4.713 4.640 0.038 0.000 0.201 61 D C 0.272 176.615 176.300 0.073 0.000 0.980 61 D CA 1.291 55.355 54.000 0.106 0.000 0.842 61 D CB 0.142 40.990 40.800 0.081 0.000 0.948 61 D HN 0.419 nan 8.370 nan 0.000 0.472 62 A N -0.243 122.633 122.820 0.093 0.000 2.604 62 A HA 0.532 4.875 4.320 0.038 0.000 0.295 62 A C -0.984 176.587 177.584 -0.022 0.000 1.067 62 A CA -0.722 51.300 52.037 -0.024 0.000 0.683 62 A CB 1.643 20.613 19.000 -0.050 0.000 1.281 62 A HN -0.028 nan 8.150 nan 0.000 0.407 63 V N -1.427 118.370 119.914 -0.196 0.000 2.914 63 V HA 0.919 5.062 4.120 0.038 0.000 0.314 63 V C -1.357 174.496 176.094 -0.401 0.000 1.084 63 V CA -0.971 61.262 62.300 -0.113 0.000 0.963 63 V CB 1.414 33.257 31.823 0.033 0.000 1.025 63 V HN 0.844 nan 8.190 nan 0.000 0.432 64 Y N 1.978 122.292 120.300 0.022 0.000 2.373 64 Y HA 0.696 5.268 4.550 0.037 0.000 0.336 64 Y C -0.199 175.712 175.900 0.018 0.000 0.979 64 Y CA -0.727 57.385 58.100 0.021 0.000 1.080 64 Y CB 1.834 40.305 38.460 0.017 0.000 1.190 64 Y HN 0.987 nan 8.280 nan 0.000 0.446 65 D N 0.850 121.332 120.400 0.136 0.000 2.592 65 D HA 0.495 5.157 4.640 0.038 0.000 0.259 65 D C 1.083 177.428 176.300 0.076 0.000 1.144 65 D CA -0.442 53.608 54.000 0.083 0.000 1.080 65 D CB 0.792 41.622 40.800 0.050 0.000 1.225 65 D HN 0.525 nan 8.370 nan 0.000 0.619 66 A N 0.116 122.962 122.820 0.043 0.000 1.927 66 A HA -0.213 4.130 4.320 0.038 0.000 0.220 66 A C 1.956 179.563 177.584 0.039 0.000 1.185 66 A CA 3.077 55.129 52.037 0.025 0.000 0.639 66 A CB -1.234 17.774 19.000 0.012 0.000 0.820 66 A HN 0.704 nan 8.150 nan 0.000 0.451 67 S N -0.890 114.839 115.700 0.048 0.000 2.593 67 S HA 0.207 4.699 4.470 0.038 0.000 0.217 67 S C 0.551 175.198 174.600 0.078 0.000 0.966 67 S CA 0.347 58.579 58.200 0.054 0.000 0.914 67 S CB -0.385 62.840 63.200 0.041 0.000 0.776 67 S HN 0.266 nan 8.310 nan 0.000 0.523 68 S N 2.600 118.366 115.700 0.110 0.000 2.528 68 S HA 0.298 4.790 4.470 0.038 0.000 0.277 68 S C 0.145 174.835 174.600 0.149 0.000 1.297 68 S CA -0.485 57.813 58.200 0.164 0.000 1.052 68 S CB 0.628 64.001 63.200 0.289 0.000 0.917 68 S HN 0.429 nan 8.310 nan 0.000 0.492 69 K N 2.284 122.764 120.400 0.134 0.000 2.087 69 K HA 0.235 4.578 4.320 0.038 0.000 0.255 69 K C 1.154 177.807 176.600 0.088 0.000 0.988 69 K CA -0.802 55.551 56.287 0.110 0.000 0.915 69 K CB 0.515 33.065 32.500 0.082 0.000 1.043 69 K HN 0.569 nan 8.250 nan 0.000 0.457 70 Q N 0.459 120.300 119.800 0.069 0.000 2.124 70 Q HA -0.171 4.191 4.340 0.038 0.000 0.202 70 Q C 1.933 177.944 176.000 0.018 0.000 0.977 70 Q CA 1.760 57.573 55.803 0.016 0.000 0.850 70 Q CB -0.316 28.400 28.738 -0.036 0.000 0.901 70 Q HN 0.758 nan 8.270 nan 0.000 0.429 71 A N 1.687 124.526 122.820 0.031 0.000 1.933 71 A HA -0.196 4.147 4.320 0.038 0.000 0.218 71 A C 1.707 179.347 177.584 0.095 0.000 1.175 71 A CA 1.600 53.670 52.037 0.054 0.000 0.628 71 A CB -0.312 18.707 19.000 0.031 0.000 0.814 71 A HN 0.242 nan 8.150 nan 0.000 0.444 72 D N -0.018 120.438 120.400 0.094 0.000 2.087 72 D HA -0.181 4.482 4.640 0.038 0.000 0.192 72 D C 1.953 178.334 176.300 0.135 0.000 0.993 72 D CA 1.468 55.554 54.000 0.145 0.000 0.828 72 D CB -0.660 40.269 40.800 0.215 0.000 0.968 72 D HN 0.437 nan 8.370 nan 0.000 0.448 73 L N -0.345 120.859 121.223 -0.033 0.000 2.079 73 L HA -0.252 4.111 4.340 0.038 0.000 0.210 73 L C 2.477 179.260 176.870 -0.146 0.000 1.081 73 L CA 1.348 55.959 54.840 -0.382 0.000 0.752 73 L CB -0.207 41.467 42.059 -0.642 0.000 0.896 73 L HN 0.022 nan 8.230 nan 0.000 0.433 74 Y N 0.657 120.885 120.300 -0.121 0.000 2.109 74 Y HA -0.270 4.302 4.550 0.037 0.000 0.285 74 Y C 2.313 178.191 175.900 -0.037 0.000 1.131 74 Y CA 2.055 60.106 58.100 -0.082 0.000 1.121 74 Y CB -0.189 38.224 38.460 -0.078 0.000 0.987 74 Y HN 0.263 nan 8.280 nan 0.000 0.495 75 D N -0.583 119.884 120.400 0.113 0.000 2.219 75 D HA -0.119 4.544 4.640 0.038 0.000 0.205 75 D C 2.008 178.300 176.300 -0.014 0.000 0.970 75 D CA 1.277 55.310 54.000 0.054 0.000 0.851 75 D CB 0.004 40.859 40.800 0.093 0.000 0.943 75 D HN 0.426 nan 8.370 nan 0.000 0.488 76 E N -0.714 119.496 120.200 0.017 0.000 2.127 76 E HA 0.029 4.401 4.350 0.038 0.000 0.191 76 E C 2.100 178.707 176.600 0.012 0.000 0.964 76 E CA 0.691 57.118 56.400 0.044 0.000 0.832 76 E CB -0.083 29.697 29.700 0.134 0.000 0.790 76 E HN 0.321 nan 8.360 nan 0.000 0.465 77 T N -0.288 114.255 114.554 -0.018 0.000 3.046 77 T HA 0.098 4.471 4.350 0.038 0.000 0.242 77 T C 1.913 176.522 174.700 -0.153 0.000 1.018 77 T CA 0.748 62.823 62.100 -0.043 0.000 1.131 77 T CB 0.248 69.118 68.868 0.003 0.000 0.904 77 T HN 0.099 nan 8.240 nan 0.000 0.459 78 V N 1.367 121.103 119.914 -0.296 0.000 2.949 78 V HA 0.152 4.295 4.120 0.038 0.000 0.245 78 V C 2.464 178.248 176.094 -0.516 0.000 1.086 78 V CA 0.707 62.766 62.300 -0.402 0.000 1.097 78 V CB -0.322 31.222 31.823 -0.466 0.000 0.762 78 V HN 0.277 nan 8.190 nan 0.000 0.470 79 R N 1.277 121.351 120.500 -0.710 0.000 2.103 79 R HA -0.189 4.174 4.340 0.038 0.000 0.242 79 R C -0.404 175.862 176.300 -0.057 0.000 1.142 79 R CA 2.316 58.177 56.100 -0.400 0.000 0.960 79 R CB -1.287 28.868 30.300 -0.242 0.000 0.858 79 R HN 0.417 nan 8.270 nan 0.000 0.439 80 P HA -0.117 nan 4.420 nan 0.000 0.219 80 P C 1.259 178.520 177.300 -0.065 0.000 1.150 80 P CA 0.732 63.805 63.100 -0.045 0.000 0.814 80 P CB -0.096 31.569 31.700 -0.058 0.000 0.787 81 L N -0.735 120.428 121.223 -0.099 0.000 2.046 81 L HA -0.095 4.267 4.340 0.038 0.000 0.208 81 L C 2.146 178.975 176.870 -0.069 0.000 1.077 81 L CA 1.796 56.581 54.840 -0.092 0.000 0.747 81 L CB -1.030 40.973 42.059 -0.093 0.000 0.896 81 L HN -0.154 nan 8.230 nan 0.000 0.432 82 I N -0.615 119.909 120.570 -0.076 0.000 2.546 82 I HA -0.205 3.988 4.170 0.038 0.000 0.255 82 I C 1.853 177.861 176.117 -0.181 0.000 1.163 82 I CA 0.808 62.039 61.300 -0.115 0.000 1.457 82 I CB -0.381 37.550 38.000 -0.116 0.000 1.092 82 I HN 0.285 nan 8.210 nan 0.000 0.434 83 D N 0.377 120.727 120.400 -0.083 0.000 2.144 83 D HA -0.124 4.538 4.640 0.038 0.000 0.200 83 D C 2.360 178.643 176.300 -0.029 0.000 0.978 83 D CA 1.254 55.216 54.000 -0.063 0.000 0.833 83 D CB -0.006 40.826 40.800 0.054 0.000 0.961 83 D HN 0.199 nan 8.370 nan 0.000 0.470 84 S N 0.199 115.898 115.700 -0.001 0.000 2.368 84 S HA -0.110 4.382 4.470 0.038 0.000 0.225 84 S C 2.363 177.085 174.600 0.203 0.000 1.030 84 S CA 0.542 58.800 58.200 0.097 0.000 0.999 84 S CB -0.307 62.827 63.200 -0.109 0.000 0.844 84 S HN 0.087 nan 8.310 nan 0.000 0.459 85 V N 2.166 122.128 119.914 0.081 0.000 2.392 85 V HA -0.167 3.975 4.120 0.038 0.000 0.249 85 V C 2.092 178.201 176.094 0.025 0.000 1.059 85 V CA 1.476 63.818 62.300 0.069 0.000 1.051 85 V CB -0.727 31.102 31.823 0.011 0.000 0.658 85 V HN 0.433 nan 8.190 nan 0.000 0.455 86 L N -0.704 120.484 121.223 -0.059 0.000 2.275 86 L HA -0.170 4.193 4.340 0.038 0.000 0.215 86 L C 2.143 179.033 176.870 0.033 0.000 1.119 86 L CA 1.266 56.046 54.840 -0.101 0.000 0.790 86 L CB -0.328 41.489 42.059 -0.402 0.000 0.919 86 L HN 0.400 nan 8.230 nan 0.000 0.443 87 Q N -0.552 119.291 119.800 0.072 0.000 2.220 87 Q HA 0.211 4.574 4.340 0.038 0.000 0.205 87 Q C 0.955 176.952 176.000 -0.006 0.000 0.865 87 Q CA 0.437 56.292 55.803 0.088 0.000 0.960 87 Q CB 0.921 29.757 28.738 0.162 0.000 1.097 87 Q HN 0.445 nan 8.270 nan 0.000 0.493 88 G N 0.380 109.174 108.800 -0.010 0.000 2.140 88 G HA2 -0.243 3.740 3.960 0.038 0.000 0.211 88 G HA3 -0.243 3.740 3.960 0.038 0.000 0.211 88 G C -0.338 174.427 174.900 -0.226 0.000 1.013 88 G CA -0.521 44.510 45.100 -0.116 0.000 0.705 88 G HN 0.250 nan 8.290 nan 0.000 0.508 89 F N 0.525 120.473 119.950 -0.003 0.000 2.450 89 F HA 0.581 5.131 4.527 0.038 0.000 0.328 89 F C 0.691 176.492 175.800 0.001 0.000 1.068 89 F CA -1.027 56.972 58.000 -0.001 0.000 1.007 89 F CB 1.082 40.080 39.000 -0.004 0.000 1.251 89 F HN -0.063 nan 8.300 nan 0.000 0.492 90 N N 0.644 119.484 118.700 0.234 0.000 2.438 90 N HA 0.491 5.254 4.740 0.038 0.000 0.282 90 N C -0.254 175.334 175.510 0.131 0.000 1.037 90 N CA -0.286 52.847 53.050 0.139 0.000 0.942 90 N CB 1.680 40.226 38.487 0.100 0.000 1.136 90 N HN 0.773 nan 8.380 nan 0.000 0.481 91 G N -0.251 108.606 108.800 0.095 0.000 2.519 91 G HA2 0.660 4.642 3.960 0.038 0.000 0.307 91 G HA3 0.660 4.642 3.960 0.038 0.000 0.307 91 G C -1.105 173.845 174.900 0.083 0.000 1.266 91 G CA -0.350 44.792 45.100 0.071 0.000 0.970 91 G HN 0.335 nan 8.290 nan 0.000 0.481 92 T N 0.080 114.689 114.554 0.092 0.000 2.971 92 T HA 0.534 4.906 4.350 0.038 0.000 0.304 92 T C -0.747 174.033 174.700 0.134 0.000 1.038 92 T CA -0.342 61.841 62.100 0.139 0.000 1.007 92 T CB 1.833 70.815 68.868 0.190 0.000 1.055 92 T HN 0.466 nan 8.240 nan 0.000 0.451 93 V N 4.363 124.356 119.914 0.131 0.000 2.495 93 V HA 0.812 4.955 4.120 0.038 0.000 0.298 93 V C -0.832 175.372 176.094 0.184 0.000 1.031 93 V CA -1.024 61.317 62.300 0.068 0.000 0.871 93 V CB 1.004 32.827 31.823 0.001 0.000 0.988 93 V HN 0.893 nan 8.190 nan 0.000 0.432 94 F N 2.051 122.031 119.950 0.051 0.000 2.569 94 F HA 0.947 5.496 4.527 0.036 0.000 0.312 94 F C -0.191 175.655 175.800 0.077 0.000 1.109 94 F CA -1.249 56.796 58.000 0.074 0.000 0.919 94 F CB 1.601 40.662 39.000 0.102 0.000 1.211 94 F HN 0.576 nan 8.300 nan 0.000 0.446 95 A N 3.679 126.625 122.820 0.209 0.000 2.252 95 A HA 0.568 4.911 4.320 0.038 0.000 0.309 95 A C -1.965 175.757 177.584 0.230 0.000 1.285 95 A CA -0.558 51.548 52.037 0.114 0.000 0.900 95 A CB 0.032 19.068 19.000 0.059 0.000 1.157 95 A HN 0.917 nan 8.150 nan 0.000 0.536 96 Y N 2.266 122.606 120.300 0.067 0.000 2.341 96 Y HA 0.610 5.182 4.550 0.036 0.000 0.338 96 Y C 0.355 176.221 175.900 -0.056 0.000 0.965 96 Y CA 0.544 58.662 58.100 0.029 0.000 1.108 96 Y CB 1.642 40.125 38.460 0.039 0.000 1.180 96 Y HN 1.076 nan 8.280 nan 0.000 0.458 97 G N 4.623 113.125 108.800 -0.497 0.000 2.338 97 G HA2 0.100 4.083 3.960 0.038 0.000 0.295 97 G HA3 0.100 4.083 3.960 0.038 0.000 0.295 97 G C -2.031 172.671 174.900 -0.330 0.000 1.461 97 G CA -1.190 43.713 45.100 -0.327 0.000 0.817 97 G HN 0.701 nan 8.290 nan 0.000 0.556 98 Q N -0.009 119.666 119.800 -0.208 0.000 2.395 98 Q HA 0.335 4.697 4.340 0.038 0.000 0.271 98 Q C 0.372 176.298 176.000 -0.123 0.000 1.026 98 Q CA 0.202 55.912 55.803 -0.154 0.000 0.900 98 Q CB 0.298 28.985 28.738 -0.086 0.000 1.266 98 Q HN 0.535 nan 8.270 nan 0.000 0.430 99 T N 2.353 116.840 114.554 -0.111 0.000 2.933 99 T HA 0.214 4.587 4.350 0.038 0.000 0.306 99 T C 0.982 175.645 174.700 -0.061 0.000 1.045 99 T CA 0.757 62.806 62.100 -0.085 0.000 1.143 99 T CB 0.260 69.081 68.868 -0.078 0.000 1.003 99 T HN 0.941 nan 8.240 nan 0.000 0.540 100 G N 2.379 111.148 108.800 -0.052 0.000 2.195 100 G HA2 -0.331 3.652 3.960 0.038 0.000 0.246 100 G HA3 -0.331 3.652 3.960 0.038 0.000 0.246 100 G C 0.921 175.799 174.900 -0.036 0.000 0.984 100 G CA 0.627 45.704 45.100 -0.039 0.000 0.633 100 G HN 1.052 nan 8.290 nan 0.000 0.525 101 T N -1.867 112.661 114.554 -0.043 0.000 3.107 101 T HA 0.471 4.844 4.350 0.038 0.000 0.249 101 T C 1.964 176.637 174.700 -0.045 0.000 1.096 101 T CA 1.417 63.491 62.100 -0.042 0.000 1.012 101 T CB 0.543 69.384 68.868 -0.045 0.000 0.977 101 T HN 2.194 nan 8.240 nan 0.000 0.527 102 G N 1.459 110.240 108.800 -0.032 0.000 2.151 102 G HA2 -0.194 3.789 3.960 0.038 0.000 0.156 102 G HA3 -0.194 3.789 3.960 0.038 0.000 0.156 102 G C 0.623 175.550 174.900 0.045 0.000 1.017 102 G CA 0.086 45.191 45.100 0.007 0.000 0.686 102 G HN 0.476 nan 8.290 nan 0.000 0.503 103 K N -0.332 120.074 120.400 0.010 0.000 2.057 103 K HA -0.065 4.277 4.320 0.038 0.000 0.207 103 K C 2.551 179.168 176.600 0.028 0.000 1.049 103 K CA 1.942 58.238 56.287 0.013 0.000 0.931 103 K CB -0.199 32.299 32.500 -0.004 0.000 0.714 103 K HN 0.365 nan 8.250 nan 0.000 0.440 104 T N 0.192 114.762 114.554 0.027 0.000 2.812 104 T HA -0.148 4.224 4.350 0.038 0.000 0.264 104 T C 1.571 176.277 174.700 0.010 0.000 1.042 104 T CA 0.922 63.029 62.100 0.013 0.000 1.140 104 T CB -0.392 68.475 68.868 -0.002 0.000 0.870 104 T HN 0.255 nan 8.240 nan 0.000 0.445 105 Y N 2.149 122.404 120.300 -0.075 0.000 2.165 105 Y HA -0.222 4.351 4.550 0.039 0.000 0.286 105 Y C 2.557 178.417 175.900 -0.067 0.000 1.155 105 Y CA 1.604 59.657 58.100 -0.077 0.000 1.164 105 Y CB -0.602 37.824 38.460 -0.058 0.000 0.978 105 Y HN 0.117 nan 8.280 nan 0.000 0.513 106 T N 0.314 114.930 114.554 0.104 0.000 2.777 106 T HA -0.141 4.232 4.350 0.038 0.000 0.266 106 T C 1.802 176.456 174.700 -0.077 0.000 1.040 106 T CA 1.594 63.702 62.100 0.014 0.000 1.141 106 T CB -0.125 68.755 68.868 0.020 0.000 0.868 106 T HN 0.236 nan 8.240 nan 0.000 0.444 107 M N 0.730 120.290 119.600 -0.067 0.000 2.248 107 M HA 0.144 4.647 4.480 0.038 0.000 0.265 107 M C 2.130 178.332 176.300 -0.164 0.000 1.079 107 M CA 1.428 56.674 55.300 -0.090 0.000 1.150 107 M CB -0.783 31.795 32.600 -0.036 0.000 1.366 107 M HN 0.269 nan 8.290 nan 0.000 0.433 108 Q N -0.752 118.949 119.800 -0.165 0.000 2.462 108 Q HA 0.346 4.708 4.340 0.038 0.000 0.224 108 Q C 0.438 176.294 176.000 -0.242 0.000 0.911 108 Q CA 0.532 56.211 55.803 -0.208 0.000 0.925 108 Q CB 0.943 29.595 28.738 -0.142 0.000 1.063 108 Q HN 0.559 nan 8.270 nan 0.000 0.572 109 G N 0.773 109.402 108.800 -0.284 0.000 2.675 109 G HA2 -0.222 3.761 3.960 0.038 0.000 0.686 109 G HA3 -0.222 3.761 3.960 0.038 0.000 0.686 109 G C 0.322 175.026 174.900 -0.326 0.000 1.215 109 G CA 0.006 44.860 45.100 -0.410 0.000 0.777 109 G HN 0.185 nan 8.290 nan 0.000 0.638 110 T N -2.692 111.609 114.554 -0.422 0.000 3.044 110 T HA 0.286 4.659 4.350 0.038 0.000 0.255 110 T C 0.807 175.116 174.700 -0.651 0.000 1.073 110 T CA 1.263 63.049 62.100 -0.524 0.000 1.125 110 T CB 0.122 68.615 68.868 -0.626 0.000 0.908 110 T HN 0.728 nan 8.240 nan 0.000 0.480 111 W N 0.880 122.131 121.300 -0.082 0.000 2.578 111 W HA 0.591 5.274 4.660 0.038 0.000 0.353 111 W C 1.175 177.642 176.519 -0.086 0.000 1.088 111 W CA -1.055 56.256 57.345 -0.057 0.000 1.235 111 W CB 1.633 31.074 29.460 -0.033 0.000 1.362 111 W HN -0.137 nan 8.180 nan 0.000 0.592 112 V N -1.895 118.136 119.914 0.194 0.000 3.471 112 V HA 0.132 4.275 4.120 0.038 0.000 0.258 112 V C 0.332 176.454 176.094 0.047 0.000 1.192 112 V CA 0.377 62.721 62.300 0.074 0.000 1.116 112 V CB -0.489 31.374 31.823 0.067 0.000 0.792 112 V HN 0.463 nan 8.190 nan 0.000 0.459 113 E N 2.155 122.395 120.200 0.067 0.000 2.442 113 E HA 0.172 4.544 4.350 0.038 0.000 0.262 113 E C -1.554 175.042 176.600 -0.007 0.000 1.004 113 E CA -1.326 55.085 56.400 0.019 0.000 0.928 113 E CB 0.686 30.387 29.700 0.002 0.000 0.937 113 E HN 0.244 nan 8.360 nan 0.000 0.446 114 P HA -0.212 nan 4.420 nan 0.000 0.217 114 P C 0.871 178.143 177.300 -0.047 0.000 1.148 114 P CA 1.981 65.056 63.100 -0.041 0.000 0.828 114 P CB 0.216 31.895 31.700 -0.035 0.000 0.783 115 E N -0.647 119.536 120.200 -0.029 0.000 2.358 115 E HA -0.003 4.370 4.350 0.038 0.000 0.195 115 E C 1.742 178.335 176.600 -0.012 0.000 1.010 115 E CA 0.770 57.158 56.400 -0.020 0.000 0.856 115 E CB -1.152 28.541 29.700 -0.012 0.000 0.795 115 E HN 0.251 nan 8.360 nan 0.000 0.504 116 L N -0.609 120.607 121.223 -0.011 0.000 2.817 116 L HA 0.258 4.620 4.340 0.038 0.000 0.248 116 L C 0.938 177.749 176.870 -0.098 0.000 1.133 116 L CA -0.440 54.403 54.840 0.004 0.000 0.935 116 L CB 0.484 42.613 42.059 0.117 0.000 1.266 116 L HN 0.074 nan 8.230 nan 0.000 0.535 117 R N 0.879 121.317 120.500 -0.103 0.000 2.758 117 R HA 0.154 4.516 4.340 0.038 0.000 0.263 117 R C 0.628 176.787 176.300 -0.235 0.000 1.010 117 R CA 0.464 56.463 56.100 -0.169 0.000 1.114 117 R CB 0.070 30.272 30.300 -0.164 0.000 0.985 117 R HN 0.101 nan 8.270 nan 0.000 0.439 118 G N -0.232 108.408 108.800 -0.268 0.000 2.543 118 G HA2 0.265 4.247 3.960 0.038 0.000 0.267 118 G HA3 0.265 4.247 3.960 0.038 0.000 0.267 118 G C 1.004 175.774 174.900 -0.216 0.000 1.406 118 G CA -0.136 44.814 45.100 -0.250 0.000 1.048 118 G HN 0.479 nan 8.290 nan 0.000 0.548 119 V N -1.529 118.292 119.914 -0.155 0.000 2.591 119 V HA 0.022 4.164 4.120 0.038 0.000 0.249 119 V C 2.468 178.432 176.094 -0.216 0.000 1.053 119 V CA 1.343 63.608 62.300 -0.058 0.000 1.068 119 V CB -0.745 31.091 31.823 0.022 0.000 0.689 119 V HN 0.573 nan 8.190 nan 0.000 0.462 120 I N 0.744 121.087 120.570 -0.379 0.000 2.113 120 I HA -0.064 4.128 4.170 0.038 0.000 0.238 120 I C 0.009 175.401 176.117 -1.209 0.000 1.070 120 I CA 1.842 62.710 61.300 -0.720 0.000 1.332 120 I CB -1.376 36.164 38.000 -0.768 0.000 1.044 120 I HN 0.347 nan 8.210 nan 0.000 0.402 121 P HA -0.086 nan 4.420 nan 0.000 0.220 121 P C 0.995 178.011 177.300 -0.474 0.000 1.148 121 P CA 1.275 63.929 63.100 -0.743 0.000 0.803 121 P CB -0.094 31.406 31.700 -0.333 0.000 0.782 122 N N -0.439 117.971 118.700 -0.483 0.000 2.250 122 N HA -0.040 4.723 4.740 0.038 0.000 0.181 122 N C 1.743 176.965 175.510 -0.480 0.000 1.017 122 N CA 1.280 53.993 53.050 -0.562 0.000 0.866 122 N CB -0.857 37.071 38.487 -0.932 0.000 0.985 122 N HN 0.013 nan 8.380 nan 0.000 0.429 123 A N 1.152 123.787 122.820 -0.309 0.000 1.883 123 A HA -0.148 4.195 4.320 0.038 0.000 0.217 123 A C 1.849 179.498 177.584 0.107 0.000 1.186 123 A CA 1.167 53.211 52.037 0.010 0.000 0.624 123 A CB -0.870 18.126 19.000 -0.007 0.000 0.822 123 A HN 0.133 nan 8.150 nan 0.000 0.444 124 F N -0.022 119.934 119.950 0.010 0.000 2.069 124 F HA -0.102 4.447 4.527 0.038 0.000 0.298 124 F C 3.082 179.002 175.800 0.200 0.000 1.113 124 F CA 1.179 59.259 58.000 0.134 0.000 1.214 124 F CB -1.468 37.600 39.000 0.114 0.000 0.978 124 F HN 0.448 nan 8.300 nan 0.000 0.474 125 E N -0.228 120.137 120.200 0.275 0.000 2.065 125 E HA -0.313 4.059 4.350 0.038 0.000 0.201 125 E C 2.051 178.773 176.600 0.203 0.000 1.016 125 E CA 1.950 58.453 56.400 0.172 0.000 0.818 125 E CB -1.812 27.900 29.700 0.018 0.000 0.749 125 E HN 0.751 nan 8.360 nan 0.000 0.453 126 H N -0.416 118.672 119.070 0.030 0.000 2.267 126 H HA -0.052 4.526 4.556 0.037 0.000 0.297 126 H C 2.486 177.850 175.328 0.061 0.000 1.080 126 H CA 1.480 57.564 56.048 0.059 0.000 1.278 126 H CB -0.126 29.705 29.762 0.115 0.000 1.365 126 H HN 0.391 nan 8.280 nan 0.000 0.489 127 I N 0.037 120.644 120.570 0.061 0.000 2.151 127 I HA -0.324 3.868 4.170 0.038 0.000 0.243 127 I C 1.881 177.857 176.117 -0.234 0.000 1.080 127 I CA 1.431 62.601 61.300 -0.216 0.000 1.339 127 I CB -0.273 37.518 38.000 -0.348 0.000 1.039 127 I HN 0.265 nan 8.210 nan 0.000 0.409 128 F N 0.262 120.245 119.950 0.054 0.000 2.416 128 F HA -0.092 4.458 4.527 0.037 0.000 0.296 128 F C 2.607 178.426 175.800 0.032 0.000 1.099 128 F CA 1.026 59.040 58.000 0.024 0.000 1.427 128 F CB -0.931 38.085 39.000 0.026 0.000 1.079 128 F HN -0.037 nan 8.300 nan 0.000 0.536 129 T N -1.536 113.149 114.554 0.219 0.000 2.708 129 T HA -0.280 4.093 4.350 0.038 0.000 0.266 129 T C 1.744 176.510 174.700 0.110 0.000 1.037 129 T CA 1.996 64.185 62.100 0.147 0.000 1.146 129 T CB -0.603 68.346 68.868 0.135 0.000 0.865 129 T HN 0.360 nan 8.240 nan 0.000 0.435 130 H N 1.125 120.219 119.070 0.040 0.000 2.265 130 H HA -0.049 4.529 4.556 0.038 0.000 0.295 130 H C 2.091 177.351 175.328 -0.112 0.000 1.084 130 H CA 1.808 57.843 56.048 -0.023 0.000 1.261 130 H CB -0.581 29.136 29.762 -0.075 0.000 1.360 130 H HN 0.296 nan 8.280 nan 0.000 0.487 131 I N 0.181 120.652 120.570 -0.164 0.000 2.113 131 I HA -0.348 3.845 4.170 0.038 0.000 0.242 131 I C 2.497 178.586 176.117 -0.046 0.000 1.064 131 I CA 1.938 63.082 61.300 -0.261 0.000 1.320 131 I CB -0.411 37.472 38.000 -0.195 0.000 1.028 131 I HN 0.477 nan 8.210 nan 0.000 0.406 132 S N 0.186 115.896 115.700 0.018 0.000 2.481 132 S HA -0.053 4.439 4.470 0.038 0.000 0.231 132 S C 1.913 176.518 174.600 0.007 0.000 0.996 132 S CA 0.401 58.627 58.200 0.044 0.000 0.942 132 S CB -0.349 62.893 63.200 0.071 0.000 0.768 132 S HN 0.403 nan 8.310 nan 0.000 0.520 133 R N 1.733 122.208 120.500 -0.041 0.000 2.193 133 R HA 0.197 4.560 4.340 0.038 0.000 0.213 133 R C 1.394 177.648 176.300 -0.077 0.000 1.055 133 R CA 0.683 56.748 56.100 -0.058 0.000 0.995 133 R CB -0.563 29.692 30.300 -0.075 0.000 0.893 133 R HN 0.574 nan 8.270 nan 0.000 0.459 134 S N 1.104 116.745 115.700 -0.099 0.000 2.589 134 S HA 0.121 4.614 4.470 0.038 0.000 0.265 134 S C 0.085 174.707 174.600 0.037 0.000 1.342 134 S CA 0.253 58.438 58.200 -0.026 0.000 1.005 134 S CB 0.486 63.781 63.200 0.159 0.000 0.909 134 S HN 0.108 nan 8.310 nan 0.000 0.555 135 Q N -0.477 119.350 119.800 0.045 0.000 2.416 135 Q HA 0.533 4.896 4.340 0.038 0.000 0.281 135 Q C 0.324 176.340 176.000 0.027 0.000 1.067 135 Q CA -0.152 55.671 55.803 0.034 0.000 0.809 135 Q CB 1.329 30.079 28.738 0.020 0.000 1.418 135 Q HN 1.427 nan 8.270 nan 0.000 0.411 136 N N 1.514 120.224 118.700 0.017 0.000 2.710 136 N HA -0.249 4.513 4.740 0.038 0.000 0.249 136 N C -0.583 174.914 175.510 -0.022 0.000 1.059 136 N CA 1.910 54.961 53.050 0.000 0.000 0.720 136 N CB -1.202 37.284 38.487 -0.001 0.000 0.983 136 N HN 0.505 nan 8.380 nan 0.000 0.544 137 Q N -1.160 118.625 119.800 -0.025 0.000 2.281 137 Q HA 0.304 4.667 4.340 0.038 0.000 0.263 137 Q C -1.441 174.484 176.000 -0.125 0.000 0.989 137 Q CA -0.699 55.032 55.803 -0.121 0.000 0.852 137 Q CB 1.458 30.101 28.738 -0.158 0.000 1.337 137 Q HN 0.536 nan 8.270 nan 0.000 0.418 138 Q N 2.138 121.829 119.800 -0.182 0.000 2.271 138 Q HA 0.401 4.763 4.340 0.038 0.000 0.258 138 Q C -1.247 174.638 176.000 -0.190 0.000 0.936 138 Q CA -0.100 55.654 55.803 -0.081 0.000 0.909 138 Q CB 1.353 30.072 28.738 -0.030 0.000 1.253 138 Q HN 0.520 nan 8.270 nan 0.000 0.440 139 Y N 1.315 121.638 120.300 0.039 0.000 2.377 139 Y HA 0.455 5.028 4.550 0.038 0.000 0.339 139 Y C -0.200 175.723 175.900 0.038 0.000 1.011 139 Y CA -1.049 57.069 58.100 0.031 0.000 1.093 139 Y CB 1.574 40.049 38.460 0.026 0.000 1.201 139 Y HN 0.420 nan 8.280 nan 0.000 0.455 140 L N 4.181 125.507 121.223 0.171 0.000 2.316 140 L HA 0.639 5.001 4.340 0.038 0.000 0.280 140 L C -1.297 175.641 176.870 0.113 0.000 1.006 140 L CA -0.651 54.264 54.840 0.125 0.000 0.836 140 L CB 1.022 43.126 42.059 0.075 0.000 1.221 140 L HN 0.436 nan 8.230 nan 0.000 0.418 141 V N 5.996 125.983 119.914 0.121 0.000 2.394 141 V HA 0.607 4.750 4.120 0.038 0.000 0.282 141 V C 0.147 176.314 176.094 0.122 0.000 1.031 141 V CA -0.606 61.748 62.300 0.091 0.000 0.881 141 V CB 1.474 33.316 31.823 0.031 0.000 0.982 141 V HN 0.699 nan 8.190 nan 0.000 0.451 142 R N 2.552 123.109 120.500 0.094 0.000 2.750 142 R HA 0.871 5.233 4.340 0.038 0.000 0.281 142 R C -0.835 175.517 176.300 0.087 0.000 0.972 142 R CA -0.604 55.550 56.100 0.090 0.000 0.912 142 R CB 2.380 32.710 30.300 0.050 0.000 1.187 142 R HN 0.801 nan 8.270 nan 0.000 0.464 143 A N 1.253 124.124 122.820 0.084 0.000 2.371 143 A HA 0.706 5.049 4.320 0.038 0.000 0.311 143 A C -0.948 176.590 177.584 -0.077 0.000 1.068 143 A CA -0.571 51.472 52.037 0.009 0.000 0.744 143 A CB 1.832 20.874 19.000 0.070 0.000 1.239 143 A HN 0.559 nan 8.150 nan 0.000 0.435 144 S N 0.534 116.100 115.700 -0.223 0.000 2.568 144 S HA 0.763 5.256 4.470 0.038 0.000 0.293 144 S C -1.792 172.610 174.600 -0.331 0.000 1.089 144 S CA -0.337 57.760 58.200 -0.172 0.000 0.945 144 S CB 1.424 64.585 63.200 -0.064 0.000 1.077 144 S HN 0.632 nan 8.310 nan 0.000 0.485 145 Y N 3.135 123.263 120.300 -0.288 0.000 2.301 145 Y HA 0.555 5.127 4.550 0.037 0.000 0.325 145 Y C -1.545 174.321 175.900 -0.057 0.000 1.103 145 Y CA -1.750 56.204 58.100 -0.243 0.000 1.182 145 Y CB 0.304 38.624 38.460 -0.234 0.000 1.139 145 Y HN 0.666 nan 8.280 nan 0.000 0.443 146 L N 2.097 123.466 121.223 0.244 0.000 2.277 146 L HA 0.904 5.267 4.340 0.038 0.000 0.254 146 L C -1.028 175.909 176.870 0.113 0.000 1.044 146 L CA -1.206 53.694 54.840 0.100 0.000 0.842 146 L CB 2.324 44.431 42.059 0.079 0.000 1.422 146 L HN 0.487 nan 8.230 nan 0.000 0.422 147 E N 0.570 120.813 120.200 0.071 0.000 2.275 147 E HA 0.587 4.960 4.350 0.038 0.000 0.270 147 E C -1.720 174.957 176.600 0.128 0.000 0.882 147 E CA -0.674 55.785 56.400 0.100 0.000 0.758 147 E CB 1.993 31.715 29.700 0.037 0.000 1.195 147 E HN 0.724 nan 8.360 nan 0.000 0.419 148 I N 4.645 125.326 120.570 0.185 0.000 2.304 148 I HA 0.289 4.481 4.170 0.038 0.000 0.291 148 I C -1.100 175.191 176.117 0.291 0.000 1.018 148 I CA -0.840 60.579 61.300 0.199 0.000 1.260 148 I CB 0.662 38.765 38.000 0.172 0.000 1.390 148 I HN 0.511 nan 8.210 nan 0.000 0.475 149 Y N 6.015 126.362 120.300 0.078 0.000 2.331 149 Y HA 0.250 4.822 4.550 0.036 0.000 0.326 149 Y C 0.049 175.971 175.900 0.036 0.000 1.020 149 Y CA -0.873 57.255 58.100 0.047 0.000 1.136 149 Y CB 1.156 39.621 38.460 0.008 0.000 1.157 149 Y HN 0.666 nan 8.280 nan 0.000 0.444 150 Q N 4.214 123.694 119.800 -0.534 0.000 2.468 150 Q HA -0.293 4.070 4.340 0.038 0.000 0.289 150 Q C -0.179 175.725 176.000 -0.161 0.000 1.299 150 Q CA 1.266 56.822 55.803 -0.412 0.000 0.838 150 Q CB -1.122 27.278 28.738 -0.563 0.000 1.195 150 Q HN 0.958 nan 8.270 nan 0.000 0.456 151 E N -2.130 118.028 120.200 -0.069 0.000 2.269 151 E HA -0.264 4.109 4.350 0.038 0.000 0.223 151 E C -0.163 176.426 176.600 -0.019 0.000 1.244 151 E CA 1.145 57.529 56.400 -0.026 0.000 0.713 151 E CB -0.800 28.881 29.700 -0.032 0.000 1.178 151 E HN 0.656 nan 8.360 nan 0.000 0.370 152 E N 0.543 120.746 120.200 0.004 0.000 2.218 152 E HA 0.555 4.928 4.350 0.038 0.000 0.263 152 E C -0.317 176.316 176.600 0.055 0.000 0.879 152 E CA -0.556 55.859 56.400 0.026 0.000 0.762 152 E CB 0.876 30.598 29.700 0.037 0.000 1.166 152 E HN 0.297 nan 8.360 nan 0.000 0.415 153 I N 2.048 122.640 120.570 0.037 0.000 2.471 153 I HA 0.357 4.550 4.170 0.038 0.000 0.286 153 I C 0.774 176.916 176.117 0.041 0.000 1.079 153 I CA -0.120 61.205 61.300 0.043 0.000 1.398 153 I CB 1.062 39.075 38.000 0.023 0.000 1.403 153 I HN 0.465 nan 8.210 nan 0.000 0.530 154 R N 3.710 124.239 120.500 0.047 0.000 2.637 154 R HA 0.297 4.659 4.340 0.038 0.000 0.291 154 R C -1.054 175.253 176.300 0.012 0.000 0.963 154 R CA -0.841 55.276 56.100 0.028 0.000 0.901 154 R CB 1.470 31.787 30.300 0.028 0.000 1.160 154 R HN 0.521 nan 8.270 nan 0.000 0.457 155 D N 3.803 124.204 120.400 0.003 0.000 2.317 155 D HA 0.102 4.765 4.640 0.038 0.000 0.234 155 D C 0.960 177.244 176.300 -0.027 0.000 1.112 155 D CA -0.155 53.844 54.000 -0.001 0.000 0.840 155 D CB 1.288 42.094 40.800 0.011 0.000 1.078 155 D HN 0.487 nan 8.370 nan 0.000 0.486 156 L N 3.239 124.419 121.223 -0.072 0.000 2.376 156 L HA -0.011 4.351 4.340 0.038 0.000 0.219 156 L C 1.683 178.507 176.870 -0.077 0.000 1.133 156 L CA 0.593 55.342 54.840 -0.151 0.000 0.816 156 L CB 0.029 41.840 42.059 -0.413 0.000 0.933 156 L HN 0.424 nan 8.230 nan 0.000 0.449 157 L N -1.808 119.427 121.223 0.019 0.000 2.667 157 L HA 0.175 4.537 4.340 0.038 0.000 0.232 157 L C 1.272 178.231 176.870 0.148 0.000 1.138 157 L CA -0.376 54.531 54.840 0.111 0.000 0.921 157 L CB 0.008 42.241 42.059 0.289 0.000 1.180 157 L HN 0.026 nan 8.230 nan 0.000 0.487 164 R N 1.787 122.295 120.500 0.014 0.000 2.458 164 R HA 0.409 4.772 4.340 0.038 0.000 0.303 164 R C -0.686 175.620 176.300 0.009 0.000 1.013 164 R CA 0.080 56.189 56.100 0.015 0.000 1.026 164 R CB -0.461 29.847 30.300 0.014 0.000 0.948 164 R HN 0.554 nan 8.270 nan 0.000 0.417 165 L N 2.629 123.857 121.223 0.009 0.000 2.341 165 L HA 0.500 4.862 4.340 0.038 0.000 0.267 165 L C 0.329 177.194 176.870 -0.009 0.000 1.009 165 L CA -0.774 54.068 54.840 0.003 0.000 0.819 165 L CB 1.881 43.945 42.059 0.007 0.000 1.323 165 L HN 0.709 nan 8.230 nan 0.000 0.425 166 E N 1.659 121.847 120.200 -0.019 0.000 2.212 166 E HA 0.658 5.030 4.350 0.038 0.000 0.270 166 E C -1.371 175.180 176.600 -0.082 0.000 0.956 166 E CA -0.690 55.685 56.400 -0.042 0.000 0.825 166 E CB 2.199 31.876 29.700 -0.039 0.000 1.167 166 E HN 0.407 nan 8.360 nan 0.000 0.400 167 L N 1.054 122.211 121.223 -0.111 0.000 2.307 167 L HA 0.718 5.080 4.340 0.038 0.000 0.284 167 L C 0.328 177.040 176.870 -0.264 0.000 1.023 167 L CA -0.298 54.436 54.840 -0.177 0.000 0.810 167 L CB 1.205 43.191 42.059 -0.120 0.000 1.231 167 L HN 0.857 nan 8.230 nan 0.000 0.423 168 K N 1.892 121.984 120.400 -0.513 0.000 2.422 168 K HA 0.876 5.218 4.320 0.038 0.000 0.251 168 K C -0.488 175.732 176.600 -0.633 0.000 0.933 168 K CA -0.119 55.811 56.287 -0.594 0.000 0.798 168 K CB 1.459 33.524 32.500 -0.724 0.000 1.238 168 K HN 0.655 nan 8.250 nan 0.000 0.428 169 E N 0.219 120.266 120.200 -0.256 0.000 2.489 169 E HA 0.516 4.889 4.350 0.038 0.000 0.232 169 E C 0.053 176.679 176.600 0.044 0.000 0.990 169 E CA -0.194 56.155 56.400 -0.085 0.000 0.768 169 E CB -0.268 29.393 29.700 -0.065 0.000 1.270 169 E HN 1.251 nan 8.360 nan 0.000 0.423 170 N N 2.394 121.218 118.700 0.205 0.000 2.513 170 N HA 0.510 5.273 4.740 0.038 0.000 0.274 170 N C -0.921 174.646 175.510 0.095 0.000 1.189 170 N CA -0.820 52.340 53.050 0.184 0.000 0.975 170 N CB 0.425 39.066 38.487 0.256 0.000 1.157 170 N HN 0.288 nan 8.380 nan 0.000 0.465 171 P HA -0.028 nan 4.420 nan 0.000 0.213 171 P C 1.460 178.771 177.300 0.018 0.000 1.170 171 P CA 2.211 65.327 63.100 0.027 0.000 0.889 171 P CB -0.182 31.529 31.700 0.018 0.000 0.782 172 E N 0.044 120.250 120.200 0.010 0.000 2.006 172 E HA -0.128 4.245 4.350 0.038 0.000 0.192 172 E C 2.443 179.042 176.600 -0.002 0.000 0.993 172 E CA 2.368 58.767 56.400 -0.002 0.000 0.808 172 E CB -2.125 27.567 29.700 -0.013 0.000 0.764 172 E HN 0.418 nan 8.360 nan 0.000 0.449 173 T N -1.118 113.433 114.554 -0.006 0.000 2.635 173 T HA 0.318 4.691 4.350 0.038 0.000 0.267 173 T C 1.854 176.573 174.700 0.031 0.000 1.040 173 T CA 3.344 65.437 62.100 -0.012 0.000 1.156 173 T CB -0.542 68.285 68.868 -0.068 0.000 0.863 173 T HN 1.680 nan 8.240 nan 0.000 0.430 174 G N -1.320 107.529 108.800 0.081 0.000 2.301 174 G HA2 0.201 4.184 3.960 0.038 0.000 0.194 174 G HA3 0.201 4.184 3.960 0.038 0.000 0.194 174 G C -0.914 174.072 174.900 0.143 0.000 1.266 174 G CA -0.168 44.979 45.100 0.079 0.000 1.210 174 G HN 0.873 nan 8.290 nan 0.000 0.524 175 V N 2.077 122.037 119.914 0.075 0.000 2.406 175 V HA 0.662 4.805 4.120 0.038 0.000 0.272 175 V C 0.047 176.197 176.094 0.093 0.000 1.043 175 V CA 0.326 62.637 62.300 0.017 0.000 0.915 175 V CB -0.139 31.655 31.823 -0.048 0.000 0.988 175 V HN 1.198 nan 8.190 nan 0.000 0.466 176 Y N 3.152 123.439 120.300 -0.022 0.000 2.669 176 Y HA 0.848 5.421 4.550 0.038 0.000 0.335 176 Y C -0.942 174.949 175.900 -0.015 0.000 1.116 176 Y CA -1.923 56.166 58.100 -0.018 0.000 1.081 176 Y CB 1.519 39.968 38.460 -0.019 0.000 1.297 176 Y HN 0.377 nan 8.280 nan 0.000 0.484 177 I N 1.947 122.597 120.570 0.134 0.000 2.378 177 I HA 0.550 4.743 4.170 0.038 0.000 0.291 177 I C -0.037 176.176 176.117 0.160 0.000 0.992 177 I CA -1.047 60.282 61.300 0.048 0.000 1.154 177 I CB 1.476 39.500 38.000 0.040 0.000 1.315 177 I HN 0.859 nan 8.210 nan 0.000 0.448 178 K N 3.903 124.356 120.400 0.088 0.000 2.368 178 K HA 0.134 4.477 4.320 0.038 0.000 0.282 178 K C 0.484 177.123 176.600 0.064 0.000 1.035 178 K CA -0.065 56.295 56.287 0.122 0.000 0.973 178 K CB -0.200 32.343 32.500 0.071 0.000 0.957 178 K HN 0.862 nan 8.250 nan 0.000 0.474 179 D N -0.904 119.527 120.400 0.052 0.000 3.076 179 D HA -0.156 4.507 4.640 0.038 0.000 0.218 179 D C -0.021 176.277 176.300 -0.004 0.000 1.156 179 D CA 0.787 54.794 54.000 0.012 0.000 0.921 179 D CB -1.046 39.759 40.800 0.007 0.000 1.113 179 D HN 0.508 nan 8.370 nan 0.000 0.418 180 L N 1.934 123.162 121.223 0.008 0.000 2.433 180 L HA 0.140 4.503 4.340 0.038 0.000 0.275 180 L C 0.961 177.801 176.870 -0.050 0.000 1.128 180 L CA -0.041 54.796 54.840 -0.006 0.000 0.875 180 L CB 0.808 42.876 42.059 0.015 0.000 1.171 180 L HN 0.134 nan 8.230 nan 0.000 0.463 181 S N 3.317 118.972 115.700 -0.075 0.000 2.573 181 S HA 0.405 4.897 4.470 0.038 0.000 0.277 181 S C 0.226 174.716 174.600 -0.184 0.000 1.346 181 S CA -0.113 57.976 58.200 -0.185 0.000 1.034 181 S CB 0.860 63.941 63.200 -0.199 0.000 0.879 181 S HN 0.934 nan 8.310 nan 0.000 0.528 182 S N 2.098 117.601 115.700 -0.329 0.000 2.446 182 S HA 0.424 4.916 4.470 0.038 0.000 0.230 182 S C -1.348 173.121 174.600 -0.219 0.000 1.051 182 S CA -0.809 57.287 58.200 -0.174 0.000 1.113 182 S CB -0.521 62.616 63.200 -0.104 0.000 1.184 182 S HN 0.568 nan 8.310 nan 0.000 0.435 183 F N 2.901 122.843 119.950 -0.012 0.000 2.396 183 F HA 0.461 5.010 4.527 0.037 0.000 0.343 183 F C 0.696 176.508 175.800 0.019 0.000 1.104 183 F CA -0.530 57.472 58.000 0.004 0.000 1.161 183 F CB 1.299 40.301 39.000 0.003 0.000 1.146 183 F HN 0.230 nan 8.300 nan 0.000 0.522 184 V N 1.944 121.977 119.914 0.198 0.000 2.583 184 V HA 0.352 4.494 4.120 0.038 0.000 0.287 184 V C 0.112 176.302 176.094 0.160 0.000 1.051 184 V CA -0.524 61.864 62.300 0.148 0.000 1.010 184 V CB 1.183 33.069 31.823 0.104 0.000 0.988 184 V HN 0.842 nan 8.190 nan 0.000 0.478 185 T N 0.647 115.300 114.554 0.165 0.000 2.930 185 T HA 0.540 4.913 4.350 0.038 0.000 0.313 185 T C 0.384 175.189 174.700 0.175 0.000 1.019 185 T CA -0.081 62.102 62.100 0.139 0.000 1.004 185 T CB 1.532 70.492 68.868 0.153 0.000 0.987 185 T HN 0.735 nan 8.240 nan 0.000 0.456 186 K N 2.916 123.341 120.400 0.041 0.000 2.296 186 K HA 0.180 4.523 4.320 0.038 0.000 0.200 186 K C 0.724 177.140 176.600 -0.306 0.000 1.048 186 K CA 0.735 57.036 56.287 0.024 0.000 0.966 186 K CB -0.371 32.132 32.500 0.005 0.000 0.754 186 K HN 0.706 nan 8.250 nan 0.000 0.466 187 N N -1.335 116.991 118.700 -0.623 0.000 2.312 187 N HA 0.199 4.961 4.740 0.038 0.000 0.296 187 N C 0.690 175.474 175.510 -1.209 0.000 1.193 187 N CA -0.110 52.420 53.050 -0.866 0.000 0.773 187 N CB 1.960 40.210 38.487 -0.395 0.000 1.435 187 N HN -0.102 nan 8.380 nan 0.000 0.484 188 V N 1.536 120.896 119.914 -0.924 0.000 2.407 188 V HA -0.222 3.920 4.120 0.038 0.000 0.248 188 V C 2.075 178.021 176.094 -0.247 0.000 1.055 188 V CA 2.036 64.105 62.300 -0.386 0.000 1.049 188 V CB -0.209 31.564 31.823 -0.082 0.000 0.662 188 V HN 0.593 nan 8.190 nan 0.000 0.455 189 K N 0.431 120.696 120.400 -0.225 0.000 2.032 189 K HA -0.185 4.157 4.320 0.038 0.000 0.209 189 K C 2.129 178.651 176.600 -0.131 0.000 1.048 189 K CA 2.375 58.576 56.287 -0.143 0.000 0.927 189 K CB -0.353 32.066 32.500 -0.135 0.000 0.712 189 K HN 0.711 nan 8.250 nan 0.000 0.441 190 E N -0.452 119.639 120.200 -0.182 0.000 2.107 190 E HA -0.111 4.261 4.350 0.038 0.000 0.191 190 E C 2.084 178.626 176.600 -0.097 0.000 0.982 190 E CA 1.012 57.349 56.400 -0.105 0.000 0.809 190 E CB -0.060 29.575 29.700 -0.107 0.000 0.756 190 E HN 0.313 nan 8.360 nan 0.000 0.459 191 I N 1.151 121.586 120.570 -0.225 0.000 2.546 191 I HA -0.197 3.995 4.170 0.038 0.000 0.255 191 I C 2.498 178.397 176.117 -0.363 0.000 1.163 191 I CA 1.315 62.420 61.300 -0.324 0.000 1.457 191 I CB -0.023 37.649 38.000 -0.547 0.000 1.092 191 I HN 0.077 nan 8.210 nan 0.000 0.434 192 E N -0.322 119.744 120.200 -0.223 0.000 2.150 192 E HA -0.326 4.046 4.350 0.038 0.000 0.193 192 E C 2.021 178.684 176.600 0.106 0.000 0.985 192 E CA 1.485 57.902 56.400 0.028 0.000 0.814 192 E CB -1.150 28.596 29.700 0.077 0.000 0.752 192 E HN 0.763 nan 8.360 nan 0.000 0.466 193 H N -0.531 118.511 119.070 -0.047 0.000 2.389 193 H HA -0.046 4.533 4.556 0.038 0.000 0.299 193 H C 2.243 177.560 175.328 -0.018 0.000 1.081 193 H CA 1.339 57.364 56.048 -0.039 0.000 1.345 193 H CB 0.303 30.015 29.762 -0.084 0.000 1.393 193 H HN 0.309 nan 8.280 nan 0.000 0.520 194 V N 1.447 121.326 119.914 -0.058 0.000 2.295 194 V HA -0.317 3.825 4.120 0.038 0.000 0.246 194 V C 2.786 179.001 176.094 0.201 0.000 1.049 194 V CA 2.044 64.309 62.300 -0.058 0.000 1.024 194 V CB -0.601 31.242 31.823 0.032 0.000 0.648 194 V HN 0.486 nan 8.190 nan 0.000 0.447 195 M N 0.066 119.886 119.600 0.367 0.000 2.213 195 M HA -0.180 4.323 4.480 0.038 0.000 0.263 195 M C 2.044 178.558 176.300 0.356 0.000 1.062 195 M CA 1.757 57.366 55.300 0.515 0.000 1.105 195 M CB -0.319 32.447 32.600 0.278 0.000 1.385 195 M HN 0.383 nan 8.290 nan 0.000 0.417 196 N N 0.812 119.624 118.700 0.186 0.000 2.106 196 N HA -0.097 4.665 4.740 0.038 0.000 0.188 196 N C 1.704 177.250 175.510 0.060 0.000 1.029 196 N CA 1.361 54.483 53.050 0.119 0.000 0.848 196 N CB -0.511 38.046 38.487 0.116 0.000 1.007 196 N HN 0.399 nan 8.380 nan 0.000 0.423 197 L N 0.049 121.247 121.223 -0.041 0.000 2.141 197 L HA -0.024 4.339 4.340 0.038 0.000 0.209 197 L C 2.360 179.204 176.870 -0.042 0.000 1.094 197 L CA 1.088 55.867 54.840 -0.101 0.000 0.763 197 L CB -0.735 41.162 42.059 -0.271 0.000 0.908 197 L HN 0.203 nan 8.230 nan 0.000 0.437 198 G N -0.041 108.789 108.800 0.051 0.000 2.421 198 G HA2 -0.251 3.731 3.960 0.038 0.000 0.216 198 G HA3 -0.251 3.731 3.960 0.038 0.000 0.216 198 G C 1.373 176.157 174.900 -0.193 0.000 1.171 198 G CA 0.587 45.606 45.100 -0.134 0.000 0.775 198 G HN 0.304 nan 8.290 nan 0.000 0.543 199 N N 0.253 118.989 118.700 0.060 0.000 2.244 199 N HA -0.080 4.683 4.740 0.038 0.000 0.183 199 N C 2.148 177.646 175.510 -0.019 0.000 1.016 199 N CA 0.828 53.904 53.050 0.042 0.000 0.866 199 N CB -0.371 38.187 38.487 0.118 0.000 0.980 199 N HN 0.467 nan 8.380 nan 0.000 0.430 200 Q N 0.005 119.795 119.800 -0.016 0.000 2.170 200 Q HA -0.055 4.308 4.340 0.038 0.000 0.203 200 Q C 1.127 177.095 176.000 -0.054 0.000 0.976 200 Q CA 1.219 57.005 55.803 -0.028 0.000 0.858 200 Q CB 0.104 28.830 28.738 -0.021 0.000 0.907 200 Q HN 0.315 nan 8.270 nan 0.000 0.433 201 T N 0.393 114.898 114.554 -0.082 0.000 2.942 201 T HA 0.002 4.375 4.350 0.038 0.000 0.265 201 T C 0.647 175.282 174.700 -0.107 0.000 1.062 201 T CA 0.250 62.293 62.100 -0.094 0.000 1.139 201 T CB 0.032 68.832 68.868 -0.114 0.000 0.883 201 T HN 0.243 nan 8.240 nan 0.000 0.468 214 S N 1.569 117.228 115.700 -0.067 0.000 2.527 214 S HA 0.271 4.763 4.470 0.038 0.000 0.222 214 S C 1.520 176.071 174.600 -0.081 0.000 0.985 214 S CA 0.202 58.358 58.200 -0.073 0.000 0.921 214 S CB -0.222 62.939 63.200 -0.065 0.000 0.772 214 S HN 0.463 nan 8.310 nan 0.000 0.529 215 R N 1.505 121.979 120.500 -0.044 0.000 2.308 215 R HA 0.232 4.595 4.340 0.038 0.000 0.202 215 R C 0.368 176.656 176.300 -0.020 0.000 0.898 215 R CA 0.464 56.559 56.100 -0.007 0.000 1.046 215 R CB 0.458 30.830 30.300 0.121 0.000 1.026 215 R HN 0.557 nan 8.270 nan 0.000 0.512 216 S N -0.187 115.497 115.700 -0.026 0.000 2.687 216 S HA 0.327 4.820 4.470 0.038 0.000 0.283 216 S C -0.407 174.064 174.600 -0.215 0.000 1.170 216 S CA -0.874 57.318 58.200 -0.014 0.000 1.008 216 S CB 1.279 64.514 63.200 0.059 0.000 1.026 216 S HN 0.108 nan 8.310 nan 0.000 0.541 217 H N 0.339 119.468 119.070 0.098 0.000 2.458 217 H HA 0.651 5.230 4.556 0.038 0.000 0.330 217 H C -0.264 175.128 175.328 0.107 0.000 1.111 217 H CA -0.481 55.618 56.048 0.085 0.000 1.245 217 H CB 1.583 31.386 29.762 0.069 0.000 1.456 217 H HN 0.880 nan 8.280 nan 0.000 0.488 218 A N 3.627 126.589 122.820 0.237 0.000 2.318 218 A HA 0.554 4.897 4.320 0.038 0.000 0.324 218 A C -0.615 177.146 177.584 0.294 0.000 1.170 218 A CA -0.602 51.597 52.037 0.270 0.000 0.810 218 A CB 0.406 19.582 19.000 0.294 0.000 1.198 218 A HN 0.488 nan 8.150 nan 0.000 0.484 219 I N 1.881 122.641 120.570 0.317 0.000 2.418 219 I HA 0.380 4.573 4.170 0.038 0.000 0.287 219 I C -0.841 175.456 176.117 0.300 0.000 1.008 219 I CA -0.140 61.317 61.300 0.261 0.000 1.104 219 I CB 1.479 39.581 38.000 0.171 0.000 1.264 219 I HN 0.592 nan 8.210 nan 0.000 0.438 220 F N 7.049 127.036 119.950 0.060 0.000 2.444 220 F HA 0.662 5.211 4.527 0.037 0.000 0.342 220 F C -0.428 175.391 175.800 0.031 0.000 1.121 220 F CA -0.535 57.426 58.000 -0.065 0.000 0.997 220 F CB 0.865 39.700 39.000 -0.276 0.000 1.130 220 F HN 0.204 nan 8.300 nan 0.000 0.454 221 I N 7.489 128.035 120.570 -0.041 0.000 2.406 221 I HA 0.395 4.587 4.170 0.038 0.000 0.290 221 I C -0.715 175.459 176.117 0.095 0.000 0.999 221 I CA -0.711 60.629 61.300 0.066 0.000 1.124 221 I CB 1.829 39.839 38.000 0.018 0.000 1.289 221 I HN 0.423 nan 8.210 nan 0.000 0.441 222 I N 5.422 126.103 120.570 0.185 0.000 2.389 222 I HA 0.309 4.501 4.170 0.038 0.000 0.288 222 I C 0.053 176.230 176.117 0.099 0.000 0.999 222 I CA -0.427 60.980 61.300 0.177 0.000 1.129 222 I CB 2.126 40.271 38.000 0.242 0.000 1.288 222 I HN 0.578 nan 8.210 nan 0.000 0.444 223 T N 2.972 117.569 114.554 0.072 0.000 2.859 223 T HA 0.688 5.061 4.350 0.038 0.000 0.281 223 T C -0.413 174.314 174.700 0.045 0.000 1.005 223 T CA -0.777 61.353 62.100 0.050 0.000 1.025 223 T CB 2.183 71.073 68.868 0.036 0.000 0.977 223 T HN 0.216 nan 8.240 nan 0.000 0.458 224 V N 2.595 122.534 119.914 0.042 0.000 2.398 224 V HA 0.327 4.469 4.120 0.038 0.000 0.282 224 V C -0.140 175.995 176.094 0.069 0.000 1.014 224 V CA -0.834 61.501 62.300 0.060 0.000 0.838 224 V CB 0.941 32.794 31.823 0.049 0.000 1.018 224 V HN 0.946 nan 8.190 nan 0.000 0.432 225 E N 2.562 122.798 120.200 0.062 0.000 2.301 225 E HA 0.515 4.888 4.350 0.038 0.000 0.275 225 E C -0.614 176.000 176.600 0.024 0.000 1.030 225 E CA -0.316 56.101 56.400 0.028 0.000 0.852 225 E CB 1.974 31.680 29.700 0.011 0.000 1.060 225 E HN 0.655 nan 8.360 nan 0.000 0.401 226 C N 2.420 121.687 119.300 -0.055 0.000 2.481 226 C HA 0.477 4.959 4.460 0.038 0.000 0.324 226 C C -0.800 174.064 174.990 -0.209 0.000 1.170 226 C CA -0.319 58.565 59.018 -0.224 0.000 1.361 226 C CB 0.559 28.139 27.740 -0.266 0.000 1.977 226 C HN 0.654 nan 8.230 nan 0.000 0.459 227 S N 3.623 119.182 115.700 -0.235 0.000 2.473 227 S HA 0.868 5.361 4.470 0.038 0.000 0.307 227 S C -0.014 174.492 174.600 -0.156 0.000 1.094 227 S CA -0.018 58.092 58.200 -0.151 0.000 1.070 227 S CB 1.569 64.711 63.200 -0.097 0.000 1.019 227 S HN 1.097 nan 8.310 nan 0.000 0.480 237 I N 1.766 122.301 120.570 -0.058 0.000 2.498 237 I HA 0.597 4.790 4.170 0.038 0.000 0.290 237 I C -0.417 175.660 176.117 -0.065 0.000 1.032 237 I CA -1.049 60.211 61.300 -0.065 0.000 1.073 237 I CB 2.249 40.217 38.000 -0.055 0.000 1.251 237 I HN 0.240 nan 8.210 nan 0.000 0.426 238 R N 3.769 124.226 120.500 -0.071 0.000 2.787 238 R HA 0.828 5.191 4.340 0.038 0.000 0.271 238 R C -1.235 175.036 176.300 -0.047 0.000 0.993 238 R CA -1.020 55.040 56.100 -0.068 0.000 0.993 238 R CB 3.037 33.295 30.300 -0.070 0.000 1.155 238 R HN 0.398 nan 8.270 nan 0.000 0.486 239 V N 0.590 120.476 119.914 -0.046 0.000 2.668 239 V HA 0.745 4.887 4.120 0.038 0.000 0.304 239 V C -1.019 175.064 176.094 -0.018 0.000 1.071 239 V CA -0.284 62.004 62.300 -0.022 0.000 0.894 239 V CB 1.894 33.705 31.823 -0.021 0.000 1.008 239 V HN 0.884 nan 8.190 nan 0.000 0.425 240 G N 4.044 112.850 108.800 0.011 0.000 2.513 240 G HA2 0.595 4.578 3.960 0.038 0.000 0.317 240 G HA3 0.595 4.578 3.960 0.038 0.000 0.317 240 G C -1.202 173.722 174.900 0.040 0.000 1.277 240 G CA -0.588 44.529 45.100 0.029 0.000 0.955 240 G HN 0.708 nan 8.290 nan 0.000 0.484 241 K N 0.594 121.024 120.400 0.051 0.000 2.164 241 K HA 0.648 4.991 4.320 0.038 0.000 0.258 241 K C -0.958 175.685 176.600 0.072 0.000 0.951 241 K CA -0.753 55.568 56.287 0.057 0.000 0.844 241 K CB 1.810 34.341 32.500 0.051 0.000 1.099 241 K HN 0.546 nan 8.250 nan 0.000 0.435 242 L N 2.995 124.268 121.223 0.083 0.000 2.349 242 L HA 0.519 4.882 4.340 0.038 0.000 0.278 242 L C -1.008 175.934 176.870 0.121 0.000 0.996 242 L CA -0.311 54.586 54.840 0.096 0.000 0.825 242 L CB 1.643 43.757 42.059 0.092 0.000 1.243 242 L HN 0.599 nan 8.230 nan 0.000 0.412 243 N N 6.537 125.308 118.700 0.118 0.000 2.425 243 N HA 0.439 5.202 4.740 0.038 0.000 0.268 243 N C -1.223 174.379 175.510 0.153 0.000 0.991 243 N CA -0.195 52.937 53.050 0.136 0.000 0.931 243 N CB 2.004 40.562 38.487 0.120 0.000 1.130 243 N HN 0.561 nan 8.380 nan 0.000 0.493 244 L N 2.415 123.744 121.223 0.176 0.000 2.295 244 L HA 0.450 4.813 4.340 0.038 0.000 0.281 244 L C -0.473 176.503 176.870 0.176 0.000 1.018 244 L CA -0.819 54.111 54.840 0.149 0.000 0.841 244 L CB 1.353 43.469 42.059 0.095 0.000 1.218 244 L HN 0.062 nan 8.230 nan 0.000 0.424 245 V N 1.471 121.502 119.914 0.194 0.000 2.459 245 V HA 0.344 4.486 4.120 0.038 0.000 0.295 245 V C -0.573 175.650 176.094 0.215 0.000 1.029 245 V CA -0.489 61.942 62.300 0.218 0.000 0.874 245 V CB 2.090 34.054 31.823 0.234 0.000 0.985 245 V HN 0.576 nan 8.190 nan 0.000 0.438 246 D N 4.744 125.262 120.400 0.196 0.000 2.461 246 D HA 0.417 5.079 4.640 0.038 0.000 0.240 246 D C -0.369 176.030 176.300 0.166 0.000 1.094 246 D CA -0.250 53.844 54.000 0.157 0.000 0.868 246 D CB 0.921 41.791 40.800 0.116 0.000 1.062 246 D HN 0.371 nan 8.370 nan 0.000 0.530 247 L N 1.795 123.126 121.223 0.179 0.000 2.453 247 L HA 0.515 4.878 4.340 0.038 0.000 0.261 247 L C 1.118 177.984 176.870 -0.007 0.000 1.179 247 L CA -1.055 53.916 54.840 0.219 0.000 0.813 247 L CB 0.830 43.043 42.059 0.257 0.000 1.110 247 L HN 0.434 nan 8.230 nan 0.000 0.466 248 A N 1.258 123.934 122.820 -0.239 0.000 2.531 248 A HA 0.319 4.662 4.320 0.038 0.000 0.236 248 A C 0.718 178.174 177.584 -0.214 0.000 1.062 248 A CA 0.199 52.041 52.037 -0.325 0.000 0.760 248 A CB -0.232 18.437 19.000 -0.552 0.000 0.995 248 A HN 0.833 nan 8.150 nan 0.000 0.501 249 G N 0.872 109.558 108.800 -0.190 0.000 2.391 249 G HA2 0.295 4.278 3.960 0.038 0.000 0.234 249 G HA3 0.295 4.278 3.960 0.038 0.000 0.234 249 G C 1.015 175.760 174.900 -0.258 0.000 1.284 249 G CA 0.338 45.310 45.100 -0.213 0.000 0.873 249 G HN 1.575 nan 8.290 nan 0.000 0.549 250 S N 1.635 117.105 115.700 -0.382 0.000 2.660 250 S HA 0.068 4.560 4.470 0.038 0.000 0.223 250 S C 0.898 175.396 174.600 -0.171 0.000 0.963 250 S CA 0.672 58.650 58.200 -0.371 0.000 0.932 250 S CB -0.671 62.134 63.200 -0.658 0.000 0.775 250 S HN 1.088 nan 8.310 nan 0.000 0.531 295 L N 0.351 121.583 121.223 0.016 0.000 2.201 295 L HA -0.012 4.351 4.340 0.038 0.000 0.212 295 L C 2.085 178.971 176.870 0.026 0.000 1.105 295 L CA 0.957 55.806 54.840 0.014 0.000 0.775 295 L CB -0.133 41.924 42.059 -0.004 0.000 0.913 295 L HN 0.327 nan 8.230 nan 0.000 0.440 296 S N -0.113 115.616 115.700 0.049 0.000 2.371 296 S HA -0.018 4.475 4.470 0.038 0.000 0.224 296 S C 1.968 176.587 174.600 0.031 0.000 1.029 296 S CA 0.887 59.092 58.200 0.008 0.000 0.978 296 S CB -0.127 63.031 63.200 -0.071 0.000 0.833 296 S HN 0.283 nan 8.310 nan 0.000 0.466 297 L N 0.825 122.118 121.223 0.117 0.000 2.141 297 L HA -0.083 4.279 4.340 0.038 0.000 0.209 297 L C 2.654 179.583 176.870 0.098 0.000 1.094 297 L CA 1.052 55.968 54.840 0.126 0.000 0.763 297 L CB -0.459 41.675 42.059 0.124 0.000 0.908 297 L HN 0.337 nan 8.230 nan 0.000 0.437 298 S N -0.293 115.450 115.700 0.071 0.000 2.355 298 S HA -0.175 4.317 4.470 0.038 0.000 0.222 298 S C 2.160 176.788 174.600 0.047 0.000 1.031 298 S CA 1.226 59.462 58.200 0.061 0.000 0.993 298 S CB -0.061 63.164 63.200 0.040 0.000 0.859 298 S HN 0.435 nan 8.310 nan 0.000 0.453 299 A N 1.540 124.374 122.820 0.024 0.000 1.865 299 A HA -0.050 4.292 4.320 0.038 0.000 0.217 299 A C 2.186 179.769 177.584 -0.001 0.000 1.191 299 A CA 1.801 53.836 52.037 -0.002 0.000 0.623 299 A CB -1.125 17.864 19.000 -0.017 0.000 0.826 299 A HN 0.565 nan 8.150 nan 0.000 0.444 300 L N 0.155 121.391 121.223 0.022 0.000 2.042 300 L HA -0.100 4.263 4.340 0.038 0.000 0.210 300 L C 2.486 179.450 176.870 0.157 0.000 1.076 300 L CA 2.345 57.219 54.840 0.057 0.000 0.749 300 L CB -1.051 41.047 42.059 0.065 0.000 0.893 300 L HN 0.355 nan 8.230 nan 0.000 0.432 301 G N -0.814 108.112 108.800 0.210 0.000 2.476 301 G HA2 -0.350 3.632 3.960 0.038 0.000 0.218 301 G HA3 -0.350 3.632 3.960 0.038 0.000 0.218 301 G C 1.437 176.392 174.900 0.093 0.000 1.164 301 G CA 1.098 46.354 45.100 0.259 0.000 0.768 301 G HN 0.477 nan 8.290 nan 0.000 0.560 302 N N 0.076 118.795 118.700 0.032 0.000 2.250 302 N HA -0.034 4.728 4.740 0.038 0.000 0.181 302 N C 2.335 177.792 175.510 -0.090 0.000 1.017 302 N CA 0.813 53.849 53.050 -0.023 0.000 0.866 302 N CB -0.441 38.034 38.487 -0.021 0.000 0.985 302 N HN 0.203 nan 8.380 nan 0.000 0.429 303 V N 2.084 121.921 119.914 -0.128 0.000 2.261 303 V HA -0.190 3.952 4.120 0.038 0.000 0.246 303 V C 2.257 178.242 176.094 -0.183 0.000 1.047 303 V CA 1.125 63.282 62.300 -0.238 0.000 1.015 303 V CB -0.377 31.271 31.823 -0.292 0.000 0.642 303 V HN 0.171 nan 8.190 nan 0.000 0.446 304 I N 0.705 121.192 120.570 -0.139 0.000 2.194 304 I HA -0.262 3.931 4.170 0.038 0.000 0.246 304 I C 2.659 178.669 176.117 -0.178 0.000 1.093 304 I CA 2.108 63.292 61.300 -0.193 0.000 1.355 304 I CB -1.756 36.006 38.000 -0.396 0.000 1.046 304 I HN 0.325 nan 8.210 nan 0.000 0.413 305 A N 0.525 123.261 122.820 -0.140 0.000 1.930 305 A HA -0.040 4.303 4.320 0.038 0.000 0.217 305 A C 2.559 180.094 177.584 -0.082 0.000 1.175 305 A CA 1.806 53.783 52.037 -0.100 0.000 0.627 305 A CB -0.696 18.269 19.000 -0.058 0.000 0.815 305 A HN 0.413 nan 8.150 nan 0.000 0.443 306 A N -0.175 122.588 122.820 -0.095 0.000 1.873 306 A HA 0.021 4.363 4.320 0.038 0.000 0.215 306 A C 2.163 179.698 177.584 -0.081 0.000 1.186 306 A CA 1.375 53.360 52.037 -0.087 0.000 0.616 306 A CB -0.609 18.316 19.000 -0.125 0.000 0.823 306 A HN 0.446 nan 8.150 nan 0.000 0.442 307 L N -0.701 120.461 121.223 -0.101 0.000 2.046 307 L HA -0.071 4.291 4.340 0.038 0.000 0.208 307 L C 1.917 178.757 176.870 -0.051 0.000 1.077 307 L CA 0.707 55.507 54.840 -0.067 0.000 0.747 307 L CB -0.662 41.361 42.059 -0.060 0.000 0.896 307 L HN 0.465 nan 8.230 nan 0.000 0.432 315 I N 6.197 126.505 120.570 -0.437 0.000 2.325 315 I HA 0.269 4.462 4.170 0.038 0.000 0.291 315 I C -2.090 173.567 176.117 -0.766 0.000 1.019 315 I CA -2.833 58.133 61.300 -0.556 0.000 1.302 315 I CB 0.806 38.448 38.000 -0.596 0.000 1.401 315 I HN 0.522 nan 8.210 nan 0.000 0.485 316 P HA 0.207 nan 4.420 nan 0.000 0.232 316 P C 0.086 177.219 177.300 -0.278 0.000 1.814 316 P CA -0.253 62.627 63.100 -0.368 0.000 1.085 316 P CB -0.024 31.593 31.700 -0.139 0.000 1.901 317 Y N 1.024 121.247 120.300 -0.128 0.000 2.263 317 Y HA -0.149 4.424 4.550 0.038 0.000 0.292 317 Y C 2.617 178.481 175.900 -0.060 0.000 1.130 317 Y CA 1.068 59.118 58.100 -0.084 0.000 1.179 317 Y CB -0.548 37.864 38.460 -0.079 0.000 0.998 317 Y HN 0.073 nan 8.280 nan 0.000 0.532 318 R N -0.067 120.496 120.500 0.104 0.000 2.339 318 R HA -0.065 4.298 4.340 0.038 0.000 0.199 318 R C 0.810 177.128 176.300 0.029 0.000 1.018 318 R CA 0.862 56.997 56.100 0.057 0.000 1.036 318 R CB -0.929 29.405 30.300 0.056 0.000 0.899 318 R HN 0.429 nan 8.270 nan 0.000 0.473 319 D N 0.345 120.754 120.400 0.017 0.000 2.371 319 D HA 0.013 4.675 4.640 0.038 0.000 0.221 319 D C 0.398 176.696 176.300 -0.004 0.000 0.986 319 D CA 0.977 54.980 54.000 0.006 0.000 0.899 319 D CB 0.131 40.929 40.800 -0.003 0.000 0.902 319 D HN 0.480 nan 8.370 nan 0.000 0.530 320 S N -1.618 114.078 115.700 -0.006 0.000 2.537 320 S HA 0.272 4.765 4.470 0.038 0.000 0.271 320 S C 0.646 175.230 174.600 -0.027 0.000 1.148 320 S CA -0.929 57.258 58.200 -0.022 0.000 0.868 320 S CB 2.204 65.382 63.200 -0.037 0.000 1.115 320 S HN -0.305 nan 8.310 nan 0.000 0.461 321 K N 0.617 120.996 120.400 -0.036 0.000 2.113 321 K HA -0.120 4.223 4.320 0.038 0.000 0.208 321 K C 1.754 178.320 176.600 -0.058 0.000 1.047 321 K CA 1.435 57.697 56.287 -0.040 0.000 0.928 321 K CB -0.803 31.677 32.500 -0.033 0.000 0.716 321 K HN 0.605 nan 8.250 nan 0.000 0.446 322 L N 1.456 122.619 121.223 -0.099 0.000 2.056 322 L HA -0.145 4.217 4.340 0.038 0.000 0.207 322 L C 2.312 179.128 176.870 -0.089 0.000 1.078 322 L CA 2.362 57.112 54.840 -0.149 0.000 0.749 322 L CB -1.031 40.843 42.059 -0.307 0.000 0.901 322 L HN 0.357 nan 8.230 nan 0.000 0.433 323 T N -3.864 110.663 114.554 -0.045 0.000 3.043 323 T HA -0.060 4.312 4.350 0.038 0.000 0.263 323 T C 1.970 176.736 174.700 0.111 0.000 1.094 323 T CA 0.624 62.747 62.100 0.039 0.000 1.127 323 T CB -0.351 68.542 68.868 0.040 0.000 0.905 323 T HN 0.343 nan 8.240 nan 0.000 0.490 324 R N 0.524 121.049 120.500 0.042 0.000 2.075 324 R HA 0.195 4.558 4.340 0.038 0.000 0.232 324 R C 2.431 178.706 176.300 -0.042 0.000 1.126 324 R CA 1.163 57.264 56.100 0.002 0.000 0.963 324 R CB -0.605 29.685 30.300 -0.018 0.000 0.858 324 R HN 0.333 nan 8.270 nan 0.000 0.435 325 L N 0.530 121.732 121.223 -0.035 0.000 2.027 325 L HA -0.141 4.221 4.340 0.038 0.000 0.206 325 L C 2.024 178.876 176.870 -0.030 0.000 1.074 325 L CA 1.180 56.001 54.840 -0.032 0.000 0.745 325 L CB -0.199 41.846 42.059 -0.025 0.000 0.898 325 L HN 0.184 nan 8.230 nan 0.000 0.433 326 L N -0.556 120.648 121.223 -0.031 0.000 2.610 326 L HA -0.093 4.269 4.340 0.038 0.000 0.232 326 L C 2.256 179.116 176.870 -0.016 0.000 1.149 326 L CA 0.100 54.925 54.840 -0.025 0.000 0.872 326 L CB -0.457 41.561 42.059 -0.069 0.000 0.992 326 L HN 0.409 nan 8.230 nan 0.000 0.447 327 Q N 0.785 120.541 119.800 -0.074 0.000 2.103 327 Q HA -0.313 4.050 4.340 0.038 0.000 0.213 327 Q C 1.566 177.433 176.000 -0.222 0.000 1.008 327 Q CA 2.450 58.069 55.803 -0.306 0.000 0.879 327 Q CB 0.087 28.547 28.738 -0.464 0.000 0.946 327 Q HN 0.475 nan 8.270 nan 0.000 0.413 328 D N -0.885 119.444 120.400 -0.120 0.000 2.144 328 D HA -0.070 4.593 4.640 0.038 0.000 0.200 328 D C 1.841 178.147 176.300 0.009 0.000 0.978 328 D CA 1.281 55.248 54.000 -0.054 0.000 0.833 328 D CB -0.073 40.713 40.800 -0.023 0.000 0.961 328 D HN 0.207 nan 8.370 nan 0.000 0.470 329 S N -0.112 115.607 115.700 0.032 0.000 2.515 329 S HA 0.037 4.530 4.470 0.038 0.000 0.231 329 S C 1.116 175.776 174.600 0.102 0.000 0.987 329 S CA 0.278 58.526 58.200 0.079 0.000 0.936 329 S CB 0.332 63.592 63.200 0.099 0.000 0.766 329 S HN 0.213 nan 8.310 nan 0.000 0.528 330 L N 1.236 122.518 121.223 0.099 0.000 2.457 330 L HA 0.515 4.877 4.340 0.038 0.000 0.252 330 L C 0.823 177.795 176.870 0.169 0.000 1.132 330 L CA -0.475 54.447 54.840 0.136 0.000 0.938 330 L CB 0.686 42.837 42.059 0.153 0.000 1.246 330 L HN 0.281 nan 8.230 nan 0.000 0.476 331 G N 0.738 109.603 108.800 0.109 0.000 2.131 331 G HA2 -0.151 3.832 3.960 0.038 0.000 0.223 331 G HA3 -0.151 3.832 3.960 0.038 0.000 0.223 331 G C 0.212 175.149 174.900 0.062 0.000 0.990 331 G CA -0.084 45.075 45.100 0.098 0.000 0.671 331 G HN 0.797 nan 8.290 nan 0.000 0.521 332 G N -0.443 108.381 108.800 0.040 0.000 3.247 332 G HA2 0.501 4.483 3.960 0.038 0.000 0.199 332 G HA3 0.501 4.483 3.960 0.038 0.000 0.199 332 G C -0.158 174.759 174.900 0.029 0.000 1.172 332 G CA 0.160 45.265 45.100 0.009 0.000 0.844 332 G HN 0.661 nan 8.290 nan 0.000 0.619 333 N N 0.764 119.478 118.700 0.024 0.000 3.245 333 N HA 0.544 5.307 4.740 0.038 0.000 0.296 333 N C -0.388 175.168 175.510 0.078 0.000 1.254 333 N CA 0.319 53.400 53.050 0.052 0.000 1.190 333 N CB -0.229 38.279 38.487 0.034 0.000 1.460 333 N HN 0.782 nan 8.380 nan 0.000 0.538 334 A N 1.285 124.157 122.820 0.086 0.000 2.599 334 A HA 0.405 4.747 4.320 0.038 0.000 0.294 334 A C -1.155 176.468 177.584 0.064 0.000 1.055 334 A CA -0.942 51.152 52.037 0.093 0.000 0.683 334 A CB 1.034 20.081 19.000 0.079 0.000 1.278 334 A HN 0.311 nan 8.150 nan 0.000 0.412 335 K N 1.350 121.773 120.400 0.039 0.000 2.248 335 K HA 0.584 4.926 4.320 0.038 0.000 0.281 335 K C -0.822 175.793 176.600 0.024 0.000 1.054 335 K CA -0.080 56.200 56.287 -0.013 0.000 0.903 335 K CB 1.421 33.863 32.500 -0.096 0.000 1.077 335 K HN 0.636 nan 8.250 nan 0.000 0.474 336 T N 3.328 117.903 114.554 0.036 0.000 2.863 336 T HA 0.514 4.886 4.350 0.038 0.000 0.285 336 T C -0.163 174.545 174.700 0.014 0.000 1.009 336 T CA -0.627 61.519 62.100 0.077 0.000 0.989 336 T CB 1.074 70.041 68.868 0.164 0.000 1.004 336 T HN 0.360 nan 8.240 nan 0.000 0.455 337 I N 2.876 123.423 120.570 -0.037 0.000 2.436 337 I HA 0.451 4.644 4.170 0.038 0.000 0.289 337 I C -0.272 175.620 176.117 -0.374 0.000 1.010 337 I CA -0.755 60.460 61.300 -0.141 0.000 1.098 337 I CB 1.949 39.873 38.000 -0.126 0.000 1.266 337 I HN 0.427 nan 8.210 nan 0.000 0.434 338 M N 7.161 126.475 119.600 -0.476 0.000 2.209 338 M HA 0.490 4.992 4.480 0.038 0.000 0.355 338 M C -1.454 174.579 176.300 -0.445 0.000 1.171 338 M CA -0.574 54.217 55.300 -0.850 0.000 1.069 338 M CB 1.384 33.585 32.600 -0.665 0.000 1.622 338 M HN 0.317 nan 8.290 nan 0.000 0.459 339 V N 5.303 124.982 119.914 -0.393 0.000 2.304 339 V HA 0.436 4.578 4.120 0.038 0.000 0.269 339 V C 0.303 176.313 176.094 -0.140 0.000 1.036 339 V CA -0.803 61.370 62.300 -0.211 0.000 0.840 339 V CB 0.461 32.193 31.823 -0.151 0.000 1.036 339 V HN 0.927 nan 8.190 nan 0.000 0.466 340 A N 4.248 126.972 122.820 -0.158 0.000 2.410 340 A HA 0.555 4.897 4.320 0.038 0.000 0.292 340 A C 0.789 178.328 177.584 -0.075 0.000 1.232 340 A CA -0.119 51.865 52.037 -0.088 0.000 0.893 340 A CB -0.159 18.714 19.000 -0.211 0.000 1.131 340 A HN 0.891 nan 8.150 nan 0.000 0.530 341 T N 1.388 115.924 114.554 -0.029 0.000 2.837 341 T HA 0.708 5.080 4.350 0.038 0.000 0.285 341 T C -0.333 174.342 174.700 -0.041 0.000 0.984 341 T CA -0.506 61.572 62.100 -0.036 0.000 1.049 341 T CB 0.584 69.433 68.868 -0.031 0.000 0.947 341 T HN 0.390 nan 8.240 nan 0.000 0.472 342 L N 1.850 123.051 121.223 -0.036 0.000 2.393 342 L HA 0.792 5.154 4.340 0.038 0.000 0.260 342 L C 0.520 177.373 176.870 -0.029 0.000 1.002 342 L CA -1.250 53.570 54.840 -0.034 0.000 0.818 342 L CB 2.487 44.529 42.059 -0.029 0.000 1.369 342 L HN 0.952 nan 8.230 nan 0.000 0.412 343 G N 0.145 108.927 108.800 -0.029 0.000 2.379 343 G HA2 0.581 4.564 3.960 0.038 0.000 0.327 343 G HA3 0.581 4.564 3.960 0.038 0.000 0.327 343 G C -2.116 172.755 174.900 -0.048 0.000 1.145 343 G CA -1.139 43.944 45.100 -0.030 0.000 0.905 343 G HN 0.433 nan 8.290 nan 0.000 0.466 344 P HA 0.130 nan 4.420 nan 0.000 0.241 344 P C 0.751 178.003 177.300 -0.081 0.000 1.191 344 P CA 0.337 63.413 63.100 -0.040 0.000 0.771 344 P CB 0.539 32.227 31.700 -0.019 0.000 0.929 345 A N 0.577 123.282 122.820 -0.193 0.000 2.279 345 A HA 0.412 4.754 4.320 0.038 0.000 0.303 345 A C 1.513 178.870 177.584 -0.378 0.000 1.108 345 A CA 0.004 51.843 52.037 -0.330 0.000 0.830 345 A CB 0.500 19.142 19.000 -0.595 0.000 1.106 345 A HN 0.101 nan 8.150 nan 0.000 0.493 346 S N 0.005 115.545 115.700 -0.267 0.000 2.481 346 S HA -0.153 4.340 4.470 0.038 0.000 0.231 346 S C 1.278 175.788 174.600 -0.150 0.000 0.996 346 S CA 1.395 59.522 58.200 -0.121 0.000 0.942 346 S CB -0.734 62.471 63.200 0.007 0.000 0.768 346 S HN 1.003 nan 8.310 nan 0.000 0.520 347 H N 0.664 119.585 119.070 -0.249 0.000 2.559 347 H HA 0.376 4.949 4.556 0.028 0.000 0.273 347 H C 0.464 175.730 175.328 -0.102 0.000 1.000 347 H CA 0.425 56.306 56.048 -0.279 0.000 1.195 347 H CB -0.468 28.915 29.762 -0.632 0.000 1.368 347 H HN 0.325 nan 8.280 nan 0.000 0.592 348 S N -0.319 115.407 115.700 0.043 0.000 2.901 348 S HA 0.062 4.555 4.470 0.038 0.000 0.248 348 S C 0.283 174.921 174.600 0.064 0.000 1.021 348 S CA -0.599 57.673 58.200 0.120 0.000 1.090 348 S CB -0.484 62.820 63.200 0.173 0.000 1.039 348 S HN 0.450 nan 8.310 nan 0.000 0.514 349 Y N 3.088 123.379 120.300 -0.016 0.000 2.114 349 Y HA -0.247 4.318 4.550 0.024 0.000 0.282 349 Y C 1.626 177.542 175.900 0.026 0.000 1.165 349 Y CA 2.030 60.133 58.100 0.004 0.000 1.148 349 Y CB -0.045 38.423 38.460 0.013 0.000 0.972 349 Y HN 0.264 nan 8.280 nan 0.000 0.504 350 D N -0.568 119.840 120.400 0.013 0.000 2.149 350 D HA -0.129 4.534 4.640 0.038 0.000 0.201 350 D C 2.175 178.429 176.300 -0.077 0.000 0.972 350 D CA 1.439 55.404 54.000 -0.059 0.000 0.835 350 D CB -0.143 40.706 40.800 0.081 0.000 0.966 350 D HN 0.458 nan 8.370 nan 0.000 0.476 351 E N 0.524 120.703 120.200 -0.035 0.000 2.072 351 E HA -0.082 4.291 4.350 0.038 0.000 0.191 351 E C 2.432 178.995 176.600 -0.062 0.000 0.985 351 E CA 0.746 57.125 56.400 -0.035 0.000 0.801 351 E CB -0.507 29.182 29.700 -0.019 0.000 0.750 351 E HN 0.307 nan 8.360 nan 0.000 0.452 352 S N 0.767 116.412 115.700 -0.092 0.000 2.348 352 S HA -0.138 4.355 4.470 0.038 0.000 0.221 352 S C 1.969 176.472 174.600 -0.162 0.000 1.033 352 S CA 1.295 59.428 58.200 -0.111 0.000 1.010 352 S CB -0.506 62.631 63.200 -0.105 0.000 0.891 352 S HN 0.244 nan 8.310 nan 0.000 0.442 353 L N 1.996 123.062 121.223 -0.263 0.000 1.990 353 L HA -0.139 4.224 4.340 0.038 0.000 0.213 353 L C 2.317 179.116 176.870 -0.118 0.000 1.072 353 L CA 1.836 56.527 54.840 -0.248 0.000 0.755 353 L CB -1.149 40.677 42.059 -0.389 0.000 0.889 353 L HN 0.171 nan 8.230 nan 0.000 0.432 354 S N -1.322 114.342 115.700 -0.060 0.000 2.374 354 S HA -0.218 4.275 4.470 0.038 0.000 0.227 354 S C 1.792 176.446 174.600 0.091 0.000 1.037 354 S CA 1.817 60.038 58.200 0.035 0.000 1.024 354 S CB -0.502 62.730 63.200 0.054 0.000 0.861 354 S HN 0.648 nan 8.310 nan 0.000 0.456 355 T N 2.428 117.024 114.554 0.070 0.000 2.777 355 T HA 0.042 4.414 4.350 0.038 0.000 0.266 355 T C 1.756 176.481 174.700 0.040 0.000 1.040 355 T CA 0.937 63.130 62.100 0.155 0.000 1.141 355 T CB -0.332 68.595 68.868 0.098 0.000 0.868 355 T HN 0.235 nan 8.240 nan 0.000 0.444 356 L N 0.270 121.397 121.223 -0.160 0.000 2.027 356 L HA -0.033 4.330 4.340 0.038 0.000 0.206 356 L C 2.922 179.568 176.870 -0.373 0.000 1.074 356 L CA 1.329 55.910 54.840 -0.431 0.000 0.745 356 L CB -0.415 41.046 42.059 -0.997 0.000 0.898 356 L HN 0.110 nan 8.230 nan 0.000 0.433 357 R N -0.814 119.554 120.500 -0.220 0.000 2.091 357 R HA -0.227 4.136 4.340 0.038 0.000 0.238 357 R C 2.283 178.645 176.300 0.102 0.000 1.136 357 R CA 1.955 58.099 56.100 0.074 0.000 0.959 357 R CB -0.519 29.855 30.300 0.123 0.000 0.856 357 R HN 0.248 nan 8.270 nan 0.000 0.437 358 F N 0.981 120.897 119.950 -0.057 0.000 2.113 358 F HA -0.103 4.446 4.527 0.037 0.000 0.297 358 F C 2.281 178.021 175.800 -0.100 0.000 1.103 358 F CA 1.359 59.289 58.000 -0.117 0.000 1.248 358 F CB -0.196 38.639 39.000 -0.275 0.000 0.999 358 F HN -0.026 nan 8.300 nan 0.000 0.475 359 A N -0.003 122.925 122.820 0.181 0.000 2.019 359 A HA -0.235 4.107 4.320 0.038 0.000 0.219 359 A C 1.873 179.587 177.584 0.218 0.000 1.164 359 A CA 1.899 54.002 52.037 0.110 0.000 0.644 359 A CB -1.052 17.897 19.000 -0.086 0.000 0.805 359 A HN 0.562 nan 8.150 nan 0.000 0.449 360 N N -0.519 118.330 118.700 0.249 0.000 2.300 360 N HA -0.070 4.693 4.740 0.038 0.000 0.179 360 N C 1.814 177.374 175.510 0.083 0.000 1.016 360 N CA 1.195 54.400 53.050 0.258 0.000 0.876 360 N CB -0.242 38.443 38.487 0.330 0.000 0.979 360 N HN 0.480 nan 8.380 nan 0.000 0.432 361 R N -0.065 120.418 120.500 -0.029 0.000 2.066 361 R HA 0.025 4.387 4.340 0.038 0.000 0.232 361 R C 2.176 178.389 176.300 -0.145 0.000 1.131 361 R CA 1.347 57.377 56.100 -0.117 0.000 0.955 361 R CB -0.501 29.660 30.300 -0.232 0.000 0.851 361 R HN 0.249 nan 8.270 nan 0.000 0.432 362 A N 2.343 125.024 122.820 -0.230 0.000 1.948 362 A HA -0.265 4.077 4.320 0.038 0.000 0.220 362 A C 1.926 179.490 177.584 -0.035 0.000 1.177 362 A CA 2.101 54.039 52.037 -0.166 0.000 0.636 362 A CB -0.508 18.403 19.000 -0.148 0.000 0.815 362 A HN 0.462 nan 8.150 nan 0.000 0.449 363 K N -0.405 120.008 120.400 0.022 0.000 2.442 363 K HA -0.062 4.281 4.320 0.038 0.000 0.198 363 K C 0.282 176.895 176.600 0.022 0.000 1.042 363 K CA 1.502 57.820 56.287 0.052 0.000 0.958 363 K CB -0.485 32.087 32.500 0.120 0.000 0.766 363 K HN 0.516 nan 8.250 nan 0.000 0.474 364 N N 0.960 119.659 118.700 -0.001 0.000 2.378 364 N HA 0.235 4.998 4.740 0.038 0.000 0.243 364 N C -1.010 174.492 175.510 -0.014 0.000 1.137 364 N CA -0.164 52.881 53.050 -0.008 0.000 0.862 364 N CB 0.339 38.816 38.487 -0.016 0.000 1.116 364 N HN 0.154 nan 8.380 nan 0.000 0.499 365 I N 0.477 121.043 120.570 -0.007 0.000 2.404 365 I HA 0.212 4.405 4.170 0.038 0.000 0.293 365 I C -0.297 175.829 176.117 0.015 0.000 0.992 365 I CA -0.867 60.433 61.300 0.001 0.000 1.149 365 I CB 1.451 39.453 38.000 0.003 0.000 1.315 365 I HN -0.175 nan 8.210 nan 0.000 0.446 366 K N 4.510 124.921 120.400 0.018 0.000 2.265 366 K HA 0.434 4.776 4.320 0.038 0.000 0.267 366 K C -0.513 176.106 176.600 0.030 0.000 0.994 366 K CA -0.879 55.420 56.287 0.020 0.000 0.860 366 K CB 1.217 33.727 32.500 0.015 0.000 1.099 366 K HN 0.495 nan 8.250 nan 0.000 0.448 367 N N 1.371 120.090 118.700 0.032 0.000 2.476 367 N HA 0.483 5.245 4.740 0.038 0.000 0.276 367 N C 0.032 175.562 175.510 0.034 0.000 1.204 367 N CA -0.590 52.483 53.050 0.038 0.000 0.974 367 N CB 0.961 39.473 38.487 0.042 0.000 1.204 367 N HN 0.634 nan 8.380 nan 0.000 0.543 368 K N 0.842 121.268 120.400 0.043 0.000 2.679 368 K HA 0.334 4.676 4.320 0.038 0.000 0.188 368 K C -2.736 173.912 176.600 0.079 0.000 1.055 368 K CA -1.599 54.718 56.287 0.051 0.000 1.006 368 K CB 0.048 32.573 32.500 0.043 0.000 1.317 368 K HN 0.429 nan 8.250 nan 0.000 0.584 369 P HA 0.377 nan 4.420 nan 0.000 0.271 369 P C -0.051 177.443 177.300 0.323 0.000 1.220 369 P CA 0.058 63.282 63.100 0.206 0.000 0.768 369 P CB 1.126 32.916 31.700 0.148 0.000 0.848 370 R N 2.257 122.909 120.500 0.253 0.000 2.832 370 R HA 0.589 4.951 4.340 0.038 0.000 0.271 370 R C -0.424 175.741 176.300 -0.225 0.000 0.996 370 R CA -0.811 55.350 56.100 0.101 0.000 0.977 370 R CB 0.389 30.700 30.300 0.019 0.000 1.168 370 R HN 0.387 nan 8.270 nan 0.000 0.482 371 V N 2.764 122.367 119.914 -0.517 0.000 2.686 371 V HA 0.232 4.374 4.120 0.038 0.000 0.295 371 V C -0.217 175.687 176.094 -0.317 0.000 1.055 371 V CA -0.784 61.089 62.300 -0.712 0.000 1.050 371 V CB 1.399 32.844 31.823 -0.629 0.000 0.984 371 V HN 0.903 nan 8.190 nan 0.000 0.482 372 N N 3.120 121.665 118.700 -0.259 0.000 2.400 372 N HA 0.469 5.231 4.740 0.038 0.000 0.288 372 N C 0.101 175.546 175.510 -0.109 0.000 1.024 372 N CA -0.225 52.741 53.050 -0.139 0.000 0.894 372 N CB 1.637 40.066 38.487 -0.098 0.000 1.173 372 N HN 0.840 nan 8.380 nan 0.000 0.487 373 E N 0.442 120.593 120.200 -0.082 0.000 2.371 373 E HA 0.295 4.667 4.350 0.038 0.000 0.257 373 E C -0.791 175.776 176.600 -0.055 0.000 1.134 373 E CA -0.339 56.022 56.400 -0.065 0.000 0.919 373 E CB 0.826 30.494 29.700 -0.054 0.000 1.025 373 E HN 0.567 nan 8.360 nan 0.000 0.438 374 D N 0.414 120.784 120.400 -0.049 0.000 2.936 374 D HA 0.440 5.103 4.640 0.038 0.000 0.238 374 D C -2.694 173.582 176.300 -0.040 0.000 1.248 374 D CA -1.565 52.409 54.000 -0.043 0.000 0.903 374 D CB 1.778 42.553 40.800 -0.042 0.000 1.544 374 D HN 0.229 nan 8.370 nan 0.000 0.543 375 P HA 0.269 nan 4.420 nan 0.000 0.272 375 P C 0.711 177.990 177.300 -0.034 0.000 1.230 375 P CA -0.310 62.768 63.100 -0.036 0.000 0.788 375 P CB 0.589 32.265 31.700 -0.039 0.000 0.949 376 K N 0.908 121.289 120.400 -0.031 0.000 2.001 376 K HA -0.175 4.168 4.320 0.038 0.000 0.214 376 K C 0.972 177.555 176.600 -0.028 0.000 1.050 376 K CA 2.092 58.362 56.287 -0.028 0.000 0.934 376 K CB -1.410 31.075 32.500 -0.025 0.000 0.718 376 K HN 0.642 nan 8.250 nan 0.000 0.443 377 D N 0.476 120.858 120.400 -0.030 0.000 2.402 377 D HA 0.332 4.995 4.640 0.038 0.000 0.235 377 D C 0.054 176.332 176.300 -0.037 0.000 1.226 377 D CA 0.715 54.696 54.000 -0.031 0.000 0.918 377 D CB 0.404 41.185 40.800 -0.031 0.000 1.043 377 D HN 0.484 nan 8.370 nan 0.000 0.506 378 T N 3.442 117.976 114.554 -0.034 0.000 3.308 378 T HA 0.179 4.551 4.350 0.038 0.000 0.270 378 T C 0.438 175.116 174.700 -0.036 0.000 0.992 378 T CA -0.560 61.517 62.100 -0.038 0.000 0.931 378 T CB -0.272 68.577 68.868 -0.032 0.000 1.142 378 T HN 0.231 nan 8.240 nan 0.000 0.525 379 L N 2.086 123.287 121.223 -0.037 0.000 2.477 379 L HA 0.640 5.003 4.340 0.038 0.000 0.272 379 L C -0.539 176.305 176.870 -0.044 0.000 1.157 379 L CA -0.377 54.442 54.840 -0.035 0.000 0.889 379 L CB 0.499 42.540 42.059 -0.031 0.000 1.158 379 L HN 0.418 nan 8.230 nan 0.000 0.473 380 L N 5.402 126.598 121.223 -0.045 0.000 2.424 380 L HA 0.621 4.983 4.340 0.038 0.000 0.258 380 L C -0.516 176.316 176.870 -0.063 0.000 0.995 380 L CA -0.448 54.358 54.840 -0.057 0.000 0.821 380 L CB 1.755 43.778 42.059 -0.060 0.000 1.383 380 L HN 0.714 nan 8.230 nan 0.000 0.410 381 R N 0.000 120.454 120.500 -0.077 0.000 2.786 381 R HA 0.000 4.363 4.340 0.038 0.000 0.208 381 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 381 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 381 R HN 0.000 nan 8.270 nan 0.000 0.535