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 2cx8_1_B DATA FIRST_RESID 56 DATA SEQUENCE RYRVLEERRP EREVGVEVVL YVALLKGDKL AEVVRAATEL GATRIQPLVT DATA SEQUENCE RHSVPKEXGE GKLRRLRAVA LEAAKQSGRV VVPEVLPPIP LKAVPQVAQG DATA SEQUENCE LVAHVGATAR VREVLDPEKP LALAVGPEGG FAEEEVALLE ARGFTPVSLG DATA SEQUENCE RRILRAETAA LALLALCTAG EGR 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.317 176.300 0.028 0.000 0.893 56 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 56 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 57 Y N -1.404 118.896 120.300 0.000 0.000 2.952 57 Y HA 0.675 5.216 4.550 -0.014 0.000 0.346 57 Y C -1.964 173.936 175.900 0.000 0.000 1.388 57 Y CA -1.265 56.835 58.100 0.000 0.000 1.097 57 Y CB 1.176 39.636 38.460 0.000 0.000 1.732 57 Y HN 0.653 nan 8.280 nan 0.000 0.431 58 R N 0.899 121.694 120.500 0.492 0.000 2.563 58 R HA 0.584 4.915 4.340 -0.014 0.000 0.262 58 R C -2.109 174.315 176.300 0.207 0.000 1.128 58 R CA -0.806 55.480 56.100 0.310 0.000 0.969 58 R CB 2.156 32.534 30.300 0.129 0.000 1.251 58 R HN 0.749 nan 8.270 nan 0.000 0.442 59 V N 6.881 126.899 119.914 0.174 0.000 2.442 59 V HA -0.055 4.056 4.120 -0.014 0.000 0.272 59 V C 1.548 177.666 176.094 0.040 0.000 0.989 59 V CA 0.711 63.049 62.300 0.063 0.000 1.123 59 V CB 0.126 31.986 31.823 0.060 0.000 1.008 59 V HN 0.750 nan 8.190 nan 0.000 0.469 60 L N 3.160 124.394 121.223 0.018 0.000 2.313 60 L HA 0.222 4.554 4.340 -0.014 0.000 0.214 60 L C 1.003 177.876 176.870 0.005 0.000 1.119 60 L CA 0.800 55.649 54.840 0.014 0.000 0.809 60 L CB 0.084 42.147 42.059 0.007 0.000 0.933 60 L HN 0.823 nan 8.230 nan 0.000 0.449 61 E N 0.195 120.394 120.200 -0.003 0.000 3.386 61 E HA 0.075 4.417 4.350 -0.014 0.000 0.370 61 E C -0.973 175.621 176.600 -0.010 0.000 1.006 61 E CA -0.303 56.094 56.400 -0.004 0.000 0.812 61 E CB 0.863 30.560 29.700 -0.005 0.000 1.301 61 E HN 0.059 nan 8.360 nan 0.000 0.460 62 E N 3.122 123.318 120.200 -0.006 0.000 2.392 62 E HA 0.344 4.685 4.350 -0.014 0.000 0.256 62 E C -0.023 176.571 176.600 -0.010 0.000 1.145 62 E CA 0.102 56.496 56.400 -0.009 0.000 0.929 62 E CB 0.890 30.587 29.700 -0.004 0.000 0.998 62 E HN 0.534 nan 8.360 nan 0.000 0.442 63 R N 0.586 121.079 120.500 -0.012 0.000 2.690 63 R HA 0.397 4.728 4.340 -0.014 0.000 0.269 63 R C -0.968 175.326 176.300 -0.011 0.000 1.037 63 R CA -0.989 55.104 56.100 -0.011 0.000 0.877 63 R CB 0.853 31.145 30.300 -0.013 0.000 1.255 63 R HN 0.277 nan 8.270 nan 0.000 0.467 64 R N 1.452 121.946 120.500 -0.009 0.000 2.449 64 R HA 0.184 4.516 4.340 -0.014 0.000 0.296 64 R C -1.924 174.370 176.300 -0.010 0.000 1.047 64 R CA -1.230 54.865 56.100 -0.008 0.000 1.018 64 R CB 0.062 30.358 30.300 -0.006 0.000 0.962 64 R HN 0.426 nan 8.270 nan 0.000 0.428 65 P HA -0.118 nan 4.420 nan 0.000 0.264 65 P C -0.769 176.525 177.300 -0.010 0.000 1.179 65 P CA 0.205 63.298 63.100 -0.011 0.000 0.763 65 P CB 0.417 32.111 31.700 -0.010 0.000 0.806 66 E N 3.348 123.542 120.200 -0.011 0.000 2.217 66 E HA 0.083 4.425 4.350 -0.014 0.000 0.279 66 E C 0.180 176.775 176.600 -0.008 0.000 1.068 66 E CA -0.510 55.884 56.400 -0.010 0.000 0.882 66 E CB 0.729 30.422 29.700 -0.011 0.000 1.039 66 E HN 0.259 nan 8.360 nan 0.000 0.418 67 R N 1.717 122.213 120.500 -0.007 0.000 2.279 67 R HA 0.130 4.461 4.340 -0.014 0.000 0.195 67 R C 0.090 176.387 176.300 -0.005 0.000 0.905 67 R CA 0.167 56.264 56.100 -0.006 0.000 1.044 67 R CB 0.265 30.562 30.300 -0.005 0.000 1.056 67 R HN 0.567 nan 8.270 nan 0.000 0.535 68 E N 0.739 120.935 120.200 -0.006 0.000 2.349 68 E HA 0.061 4.402 4.350 -0.014 0.000 0.262 68 E C 1.233 177.830 176.600 -0.005 0.000 1.088 68 E CA -0.206 56.190 56.400 -0.006 0.000 0.899 68 E CB 1.479 31.175 29.700 -0.006 0.000 1.044 68 E HN -0.272 nan 8.360 nan 0.000 0.420 69 V N 0.993 120.904 119.914 -0.005 0.000 2.970 69 V HA -0.065 4.047 4.120 -0.014 0.000 0.260 69 V C 1.492 177.583 176.094 -0.005 0.000 1.100 69 V CA 1.925 64.222 62.300 -0.004 0.000 1.122 69 V CB -0.588 31.234 31.823 -0.002 0.000 0.721 69 V HN 0.960 nan 8.190 nan 0.000 0.483 70 G N 0.005 108.802 108.800 -0.006 0.000 2.493 70 G HA2 -0.213 3.738 3.960 -0.014 0.000 0.206 70 G HA3 -0.213 3.738 3.960 -0.014 0.000 0.206 70 G C 0.365 175.261 174.900 -0.007 0.000 1.109 70 G CA 0.224 45.320 45.100 -0.007 0.000 0.689 70 G HN 1.047 nan 8.290 nan 0.000 0.516 71 V N -1.821 118.089 119.914 -0.007 0.000 3.166 71 V HA 0.910 5.021 4.120 -0.014 0.000 0.317 71 V C -0.032 176.058 176.094 -0.007 0.000 1.136 71 V CA -1.279 61.017 62.300 -0.007 0.000 1.035 71 V CB 1.831 33.649 31.823 -0.009 0.000 1.110 71 V HN 0.219 nan 8.190 nan 0.000 0.450 72 E N 0.834 121.030 120.200 -0.008 0.000 2.354 72 E HA 0.476 4.817 4.350 -0.014 0.000 0.269 72 E C -0.952 175.644 176.600 -0.008 0.000 1.036 72 E CA -0.096 56.298 56.400 -0.009 0.000 0.876 72 E CB 1.654 31.349 29.700 -0.008 0.000 1.009 72 E HN 0.615 nan 8.360 nan 0.000 0.416 73 V N 3.414 123.322 119.914 -0.010 0.000 2.398 73 V HA 0.158 4.269 4.120 -0.014 0.000 0.282 73 V C -0.309 175.772 176.094 -0.021 0.000 1.014 73 V CA -0.784 61.514 62.300 -0.004 0.000 0.838 73 V CB 1.652 33.476 31.823 0.002 0.000 1.018 73 V HN 0.327 nan 8.190 nan 0.000 0.432 74 V N 6.000 125.897 119.914 -0.029 0.000 2.350 74 V HA 0.435 4.546 4.120 -0.014 0.000 0.276 74 V C -0.189 175.842 176.094 -0.106 0.000 1.028 74 V CA -0.507 61.718 62.300 -0.124 0.000 0.860 74 V CB 1.639 33.346 31.823 -0.194 0.000 0.990 74 V HN 0.663 nan 8.190 nan 0.000 0.453 75 L N 6.836 127.986 121.223 -0.121 0.000 2.265 75 L HA 0.512 4.843 4.340 -0.014 0.000 0.289 75 L C -0.954 175.873 176.870 -0.071 0.000 1.033 75 L CA 0.007 54.842 54.840 -0.008 0.000 0.814 75 L CB 0.605 42.675 42.059 0.018 0.000 1.203 75 L HN 0.548 nan 8.230 nan 0.000 0.423 76 Y N 4.830 125.212 120.300 0.136 0.000 2.518 76 Y HA 0.473 5.014 4.550 -0.014 0.000 0.344 76 Y C 0.064 176.028 175.900 0.106 0.000 0.982 76 Y CA -0.259 57.911 58.100 0.115 0.000 1.234 76 Y CB 1.276 39.808 38.460 0.120 0.000 1.114 76 Y HN 0.408 nan 8.280 nan 0.000 0.515 77 V N 3.803 123.820 119.914 0.171 0.000 2.417 77 V HA 0.769 4.880 4.120 -0.014 0.000 0.291 77 V C -0.035 176.098 176.094 0.066 0.000 1.024 77 V CA -0.968 61.398 62.300 0.110 0.000 0.861 77 V CB 1.083 32.942 31.823 0.059 0.000 0.985 77 V HN 0.817 nan 8.190 nan 0.000 0.436 78 A N 6.746 129.572 122.820 0.010 0.000 2.511 78 A HA 0.419 4.731 4.320 -0.014 0.000 0.242 78 A C 0.128 177.695 177.584 -0.029 0.000 1.069 78 A CA -0.094 51.920 52.037 -0.038 0.000 0.763 78 A CB -0.089 18.805 19.000 -0.177 0.000 1.001 78 A HN 0.927 nan 8.150 nan 0.000 0.498 79 L N 1.376 122.591 121.223 -0.013 0.000 2.529 79 L HA 0.117 4.449 4.340 -0.014 0.000 0.287 79 L C -0.004 176.851 176.870 -0.025 0.000 1.241 79 L CA 0.484 55.317 54.840 -0.011 0.000 0.857 79 L CB 0.025 42.082 42.059 -0.004 0.000 1.113 79 L HN 0.610 nan 8.230 nan 0.000 0.504 80 L N 2.281 123.491 121.223 -0.021 0.000 2.309 80 L HA 0.496 4.828 4.340 -0.014 0.000 0.261 80 L C -0.139 176.720 176.870 -0.018 0.000 1.021 80 L CA -1.002 53.823 54.840 -0.025 0.000 0.823 80 L CB 1.753 43.796 42.059 -0.027 0.000 1.366 80 L HN 0.446 nan 8.230 nan 0.000 0.423 81 K N 0.003 120.392 120.400 -0.018 0.000 2.132 81 K HA 0.430 4.742 4.320 -0.014 0.000 0.240 81 K C 0.725 177.318 176.600 -0.012 0.000 1.036 81 K CA 0.651 56.930 56.287 -0.013 0.000 0.888 81 K CB 0.207 32.699 32.500 -0.014 0.000 1.071 81 K HN 0.792 nan 8.250 nan 0.000 0.502 82 G N 1.004 109.799 108.800 -0.009 0.000 2.614 82 G HA2 -0.357 3.594 3.960 -0.014 0.000 0.303 82 G HA3 -0.357 3.594 3.960 -0.014 0.000 0.303 82 G C 0.330 175.225 174.900 -0.007 0.000 1.270 82 G CA 0.797 45.892 45.100 -0.008 0.000 0.988 82 G HN 0.759 nan 8.290 nan 0.000 0.551 83 D N 0.032 120.428 120.400 -0.007 0.000 2.407 83 D HA 0.160 4.791 4.640 -0.014 0.000 0.208 83 D C 2.247 178.543 176.300 -0.006 0.000 1.083 83 D CA 0.702 54.699 54.000 -0.006 0.000 0.844 83 D CB -0.055 40.742 40.800 -0.005 0.000 0.967 83 D HN 0.545 nan 8.370 nan 0.000 0.506 84 K N 0.314 120.710 120.400 -0.008 0.000 2.108 84 K HA -0.242 4.069 4.320 -0.014 0.000 0.219 84 K C 2.083 178.678 176.600 -0.007 0.000 1.054 84 K CA 1.320 57.602 56.287 -0.009 0.000 0.945 84 K CB -0.345 32.148 32.500 -0.013 0.000 0.728 84 K HN 0.219 nan 8.250 nan 0.000 0.462 85 L N 0.261 121.480 121.223 -0.007 0.000 2.043 85 L HA -0.278 4.054 4.340 -0.014 0.000 0.212 85 L C 2.525 179.393 176.870 -0.003 0.000 1.075 85 L CA 1.392 56.230 54.840 -0.005 0.000 0.752 85 L CB -0.488 41.568 42.059 -0.004 0.000 0.891 85 L HN 0.352 nan 8.230 nan 0.000 0.432 86 A N -0.095 122.723 122.820 -0.003 0.000 1.892 86 A HA -0.285 4.026 4.320 -0.014 0.000 0.218 86 A C 1.995 179.577 177.584 -0.003 0.000 1.188 86 A CA 2.093 54.129 52.037 -0.003 0.000 0.631 86 A CB -0.560 18.438 19.000 -0.003 0.000 0.822 86 A HN 0.581 nan 8.150 nan 0.000 0.447 87 E N -0.527 119.671 120.200 -0.003 0.000 2.153 87 E HA -0.097 4.244 4.350 -0.014 0.000 0.194 87 E C 1.906 178.505 176.600 -0.001 0.000 0.988 87 E CA 1.117 57.515 56.400 -0.002 0.000 0.811 87 E CB -0.272 29.426 29.700 -0.003 0.000 0.746 87 E HN 0.411 nan 8.360 nan 0.000 0.466 88 V N 0.849 120.762 119.914 -0.001 0.000 2.358 88 V HA -0.216 3.896 4.120 -0.014 0.000 0.246 88 V C 2.286 178.381 176.094 0.002 0.000 1.047 88 V CA 1.189 63.490 62.300 0.002 0.000 1.035 88 V CB -0.232 31.593 31.823 0.003 0.000 0.658 88 V HN 0.137 nan 8.190 nan 0.000 0.452 89 V N 0.033 119.947 119.914 -0.000 0.000 2.261 89 V HA -0.294 3.817 4.120 -0.014 0.000 0.246 89 V C 2.536 178.629 176.094 -0.002 0.000 1.047 89 V CA 2.539 64.838 62.300 -0.003 0.000 1.015 89 V CB -0.758 31.063 31.823 -0.004 0.000 0.642 89 V HN 0.505 nan 8.190 nan 0.000 0.446 90 R N 0.221 120.720 120.500 -0.002 0.000 2.088 90 R HA -0.205 4.126 4.340 -0.014 0.000 0.232 90 R C 2.366 178.666 176.300 -0.000 0.000 1.136 90 R CA 2.026 58.125 56.100 -0.002 0.000 0.926 90 R CB -0.667 29.632 30.300 -0.001 0.000 0.837 90 R HN 0.455 nan 8.270 nan 0.000 0.429 91 A N 0.660 123.480 122.820 0.001 0.000 1.908 91 A HA -0.162 4.150 4.320 -0.014 0.000 0.218 91 A C 2.385 179.971 177.584 0.004 0.000 1.181 91 A CA 1.976 54.015 52.037 0.003 0.000 0.627 91 A CB -0.920 18.082 19.000 0.004 0.000 0.818 91 A HN 0.623 nan 8.150 nan 0.000 0.445 92 A N -1.279 121.543 122.820 0.004 0.000 1.972 92 A HA -0.082 4.230 4.320 -0.014 0.000 0.219 92 A C 2.268 179.852 177.584 0.001 0.000 1.169 92 A CA 2.258 54.298 52.037 0.005 0.000 0.635 92 A CB -1.148 17.854 19.000 0.005 0.000 0.810 92 A HN 0.443 nan 8.150 nan 0.000 0.446 93 T N 0.057 114.610 114.554 -0.001 0.000 2.777 93 T HA -0.118 4.223 4.350 -0.014 0.000 0.266 93 T C 1.710 176.409 174.700 -0.002 0.000 1.040 93 T CA 1.669 63.767 62.100 -0.003 0.000 1.141 93 T CB -0.239 68.626 68.868 -0.004 0.000 0.868 93 T HN 0.702 nan 8.240 nan 0.000 0.444 94 E N 0.865 121.065 120.200 -0.000 0.000 2.153 94 E HA 0.002 4.344 4.350 -0.014 0.000 0.194 94 E C 1.678 178.279 176.600 0.001 0.000 0.988 94 E CA 0.713 57.113 56.400 0.000 0.000 0.811 94 E CB -0.210 29.490 29.700 0.001 0.000 0.746 94 E HN 0.412 nan 8.360 nan 0.000 0.466 95 L N -0.223 121.002 121.223 0.003 0.000 2.627 95 L HA 0.144 4.475 4.340 -0.014 0.000 0.233 95 L C 1.160 178.032 176.870 0.004 0.000 1.144 95 L CA 0.296 55.139 54.840 0.005 0.000 0.892 95 L CB 0.011 42.075 42.059 0.009 0.000 1.039 95 L HN 0.313 nan 8.230 nan 0.000 0.442 96 G N -0.194 108.607 108.800 0.001 0.000 2.141 96 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.231 96 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.231 96 G C 0.392 175.290 174.900 -0.002 0.000 0.984 96 G CA -0.066 45.033 45.100 -0.001 0.000 0.660 96 G HN 0.484 nan 8.290 nan 0.000 0.525 97 A N -0.045 122.774 122.820 -0.003 0.000 2.445 97 A HA 0.685 4.996 4.320 -0.014 0.000 0.242 97 A C 1.543 179.118 177.584 -0.015 0.000 1.075 97 A CA 1.506 53.539 52.037 -0.008 0.000 0.777 97 A CB 0.364 19.359 19.000 -0.009 0.000 1.013 97 A HN 1.513 nan 8.150 nan 0.000 0.493 98 T N -1.357 113.184 114.554 -0.022 0.000 2.985 98 T HA 0.325 4.666 4.350 -0.014 0.000 0.254 98 T C 0.521 175.199 174.700 -0.036 0.000 1.021 98 T CA 0.168 62.253 62.100 -0.024 0.000 0.957 98 T CB -0.020 68.836 68.868 -0.020 0.000 1.047 98 T HN 0.727 nan 8.240 nan 0.000 0.511 99 R N 0.542 121.009 120.500 -0.056 0.000 2.515 99 R HA 0.581 4.913 4.340 -0.014 0.000 0.278 99 R C -2.031 174.201 176.300 -0.114 0.000 1.107 99 R CA -0.708 55.343 56.100 -0.082 0.000 0.945 99 R CB 1.360 31.600 30.300 -0.101 0.000 1.219 99 R HN 0.271 nan 8.270 nan 0.000 0.434 100 I N 3.994 124.508 120.570 -0.093 0.000 2.354 100 I HA 0.225 4.386 4.170 -0.014 0.000 0.286 100 I C -0.526 175.531 176.117 -0.100 0.000 1.007 100 I CA -0.738 60.509 61.300 -0.089 0.000 1.167 100 I CB 1.860 39.835 38.000 -0.042 0.000 1.320 100 I HN 0.466 nan 8.210 nan 0.000 0.458 101 Q N 9.375 129.081 119.800 -0.156 0.000 2.425 101 Q HA 0.458 4.790 4.340 -0.014 0.000 0.254 101 Q C -2.653 173.363 176.000 0.026 0.000 1.032 101 Q CA -1.942 53.803 55.803 -0.096 0.000 0.798 101 Q CB 1.492 30.095 28.738 -0.226 0.000 1.210 101 Q HN 0.235 nan 8.270 nan 0.000 0.491 102 P HA 0.104 nan 4.420 nan 0.000 0.269 102 P C -1.024 176.331 177.300 0.091 0.000 1.209 102 P CA 0.185 63.318 63.100 0.055 0.000 0.776 102 P CB 0.636 32.354 31.700 0.030 0.000 0.876 103 L N 2.019 123.298 121.223 0.093 0.000 2.381 103 L HA 0.503 4.834 4.340 -0.014 0.000 0.268 103 L C -0.527 176.378 176.870 0.058 0.000 0.997 103 L CA -1.234 53.667 54.840 0.101 0.000 0.818 103 L CB 2.179 44.327 42.059 0.148 0.000 1.310 103 L HN 0.014 nan 8.230 nan 0.000 0.416 104 V N 1.233 121.178 119.914 0.051 0.000 2.383 104 V HA 0.557 4.669 4.120 -0.014 0.000 0.275 104 V C 0.389 176.505 176.094 0.037 0.000 1.036 104 V CA -0.234 62.084 62.300 0.030 0.000 0.889 104 V CB 1.324 33.161 31.823 0.023 0.000 0.985 104 V HN 0.958 nan 8.190 nan 0.000 0.459 105 T N 1.944 116.514 114.554 0.026 0.000 2.831 105 T HA 0.498 4.840 4.350 -0.014 0.000 0.287 105 T C 0.859 175.564 174.700 0.009 0.000 1.070 105 T CA -0.678 61.448 62.100 0.045 0.000 1.010 105 T CB 1.898 70.813 68.868 0.078 0.000 1.264 105 T HN 0.349 nan 8.240 nan 0.000 0.532 106 R N 0.468 120.975 120.500 0.012 0.000 2.136 106 R HA -0.189 4.142 4.340 -0.014 0.000 0.242 106 R C 1.533 177.688 176.300 -0.242 0.000 1.131 106 R CA 2.487 58.517 56.100 -0.117 0.000 0.937 106 R CB -1.423 28.813 30.300 -0.108 0.000 0.863 106 R HN 0.886 nan 8.270 nan 0.000 0.435 107 H N -0.888 118.168 119.070 -0.024 0.000 2.551 107 H HA 0.276 4.831 4.556 -0.001 0.000 0.271 107 H C -0.109 175.185 175.328 -0.057 0.000 0.984 107 H CA 0.473 56.496 56.048 -0.041 0.000 1.164 107 H CB 0.195 29.926 29.762 -0.052 0.000 1.437 107 H HN 0.245 nan 8.280 nan 0.000 0.550 108 S N 0.117 115.830 115.700 0.022 0.000 2.531 108 S HA 0.046 4.507 4.470 -0.014 0.000 0.279 108 S C 1.479 176.076 174.600 -0.006 0.000 1.305 108 S CA -0.504 57.691 58.200 -0.008 0.000 1.058 108 S CB 1.168 64.356 63.200 -0.020 0.000 0.899 108 S HN 0.055 nan 8.310 nan 0.000 0.493 109 V N 3.820 123.731 119.914 -0.005 0.000 2.223 109 V HA 0.027 4.138 4.120 -0.014 0.000 0.244 109 V C -1.112 174.977 176.094 -0.008 0.000 1.045 109 V CA 1.274 63.570 62.300 -0.006 0.000 1.000 109 V CB -1.599 30.221 31.823 -0.005 0.000 0.635 109 V HN 0.838 nan 8.190 nan 0.000 0.445 110 P HA 0.159 nan 4.420 nan 0.000 0.274 110 P C -0.377 176.920 177.300 -0.005 0.000 1.237 110 P CA 0.069 63.165 63.100 -0.006 0.000 0.793 110 P CB 0.800 32.497 31.700 -0.005 0.000 0.977 111 K N 0.103 120.501 120.400 -0.003 0.000 2.477 111 K HA 0.165 4.477 4.320 -0.014 0.000 0.208 111 K C 0.709 177.311 176.600 0.004 0.000 1.117 111 K CA 0.259 56.546 56.287 -0.000 0.000 1.039 111 K CB 1.241 33.738 32.500 -0.004 0.000 0.937 111 K HN 0.710 nan 8.250 nan 0.000 0.570 115 E N -0.310 119.891 120.200 0.003 0.000 2.209 115 E HA -0.101 4.241 4.350 -0.014 0.000 0.196 115 E C 2.236 178.837 176.600 0.002 0.000 0.993 115 E CA 1.811 58.212 56.400 0.002 0.000 0.819 115 E CB -0.206 29.496 29.700 0.002 0.000 0.745 115 E HN 0.593 nan 8.360 nan 0.000 0.477 116 G N 0.733 109.533 108.800 0.001 0.000 2.394 116 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.215 116 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.215 116 G C 1.514 176.414 174.900 0.000 0.000 1.165 116 G CA 0.507 45.607 45.100 0.000 0.000 0.784 116 G HN 0.127 nan 8.290 nan 0.000 0.535 117 K N -0.574 119.827 120.400 0.000 0.000 2.097 117 K HA -0.003 4.309 4.320 -0.014 0.000 0.206 117 K C 2.315 178.915 176.600 -0.000 0.000 1.049 117 K CA 0.819 57.106 56.287 -0.000 0.000 0.933 117 K CB -0.222 32.278 32.500 0.000 0.000 0.717 117 K HN 0.253 nan 8.250 nan 0.000 0.442 118 L N 1.235 122.459 121.223 0.001 0.000 2.141 118 L HA -0.099 4.233 4.340 -0.014 0.000 0.209 118 L C 2.108 178.977 176.870 -0.000 0.000 1.094 118 L CA 1.550 56.390 54.840 0.001 0.000 0.763 118 L CB -0.320 41.740 42.059 0.002 0.000 0.908 118 L HN 0.035 nan 8.230 nan 0.000 0.437 119 R N -0.743 119.757 120.500 -0.000 0.000 2.115 119 R HA -0.126 4.206 4.340 -0.014 0.000 0.226 119 R C 2.469 178.768 176.300 -0.001 0.000 1.100 119 R CA 1.036 57.135 56.100 -0.001 0.000 0.980 119 R CB -0.106 30.193 30.300 -0.000 0.000 0.875 119 R HN 0.349 nan 8.270 nan 0.000 0.445 120 R N 0.485 120.985 120.500 -0.001 0.000 2.075 120 R HA -0.041 4.290 4.340 -0.014 0.000 0.232 120 R C 2.241 178.540 176.300 -0.002 0.000 1.126 120 R CA 1.154 57.253 56.100 -0.002 0.000 0.963 120 R CB -0.202 30.097 30.300 -0.001 0.000 0.858 120 R HN 0.226 nan 8.270 nan 0.000 0.435 121 L N 0.045 121.267 121.223 -0.002 0.000 2.191 121 L HA -0.136 4.196 4.340 -0.014 0.000 0.212 121 L C 2.472 179.339 176.870 -0.004 0.000 1.103 121 L CA 1.272 56.111 54.840 -0.003 0.000 0.769 121 L CB -0.378 41.679 42.059 -0.003 0.000 0.908 121 L HN 0.228 nan 8.230 nan 0.000 0.438 122 R N -0.228 120.270 120.500 -0.004 0.000 2.193 122 R HA 0.007 4.338 4.340 -0.014 0.000 0.213 122 R C 2.362 178.660 176.300 -0.004 0.000 1.055 122 R CA 0.912 57.009 56.100 -0.004 0.000 0.995 122 R CB -0.123 30.175 30.300 -0.004 0.000 0.893 122 R HN 0.310 nan 8.270 nan 0.000 0.459 123 A N 0.329 123.147 122.820 -0.003 0.000 1.970 123 A HA -0.023 4.289 4.320 -0.014 0.000 0.216 123 A C 2.167 179.749 177.584 -0.003 0.000 1.170 123 A CA 0.657 52.693 52.037 -0.003 0.000 0.645 123 A CB -0.126 18.873 19.000 -0.002 0.000 0.816 123 A HN 0.074 nan 8.150 nan 0.000 0.447 124 V N -0.010 119.902 119.914 -0.003 0.000 2.358 124 V HA -0.235 3.876 4.120 -0.014 0.000 0.246 124 V C 3.053 179.145 176.094 -0.003 0.000 1.047 124 V CA 1.902 64.201 62.300 -0.003 0.000 1.035 124 V CB -1.050 30.771 31.823 -0.003 0.000 0.658 124 V HN 0.590 nan 8.190 nan 0.000 0.452 125 A N -0.306 122.511 122.820 -0.004 0.000 1.902 125 A HA -0.204 4.107 4.320 -0.014 0.000 0.217 125 A C 2.230 179.811 177.584 -0.005 0.000 1.181 125 A CA 2.143 54.177 52.037 -0.005 0.000 0.623 125 A CB -0.548 18.448 19.000 -0.007 0.000 0.818 125 A HN 0.527 nan 8.150 nan 0.000 0.443 126 L N -0.750 120.470 121.223 -0.004 0.000 2.056 126 L HA -0.153 4.178 4.340 -0.014 0.000 0.207 126 L C 2.417 179.285 176.870 -0.003 0.000 1.078 126 L CA 2.485 57.323 54.840 -0.004 0.000 0.749 126 L CB -0.258 41.799 42.059 -0.004 0.000 0.901 126 L HN 0.426 nan 8.230 nan 0.000 0.433 127 E N 0.389 120.588 120.200 -0.003 0.000 2.106 127 E HA -0.174 4.168 4.350 -0.014 0.000 0.192 127 E C 1.987 178.586 176.600 -0.002 0.000 0.984 127 E CA 1.564 57.963 56.400 -0.002 0.000 0.806 127 E CB -0.237 29.462 29.700 -0.002 0.000 0.750 127 E HN 0.576 nan 8.360 nan 0.000 0.458 128 A N 0.415 123.233 122.820 -0.003 0.000 2.014 128 A HA 0.132 4.443 4.320 -0.014 0.000 0.218 128 A C 2.342 179.925 177.584 -0.003 0.000 1.163 128 A CA 1.497 53.532 52.037 -0.002 0.000 0.652 128 A CB -0.678 18.321 19.000 -0.002 0.000 0.808 128 A HN 0.349 nan 8.150 nan 0.000 0.449 129 A N 0.507 123.325 122.820 -0.003 0.000 1.877 129 A HA -0.135 4.177 4.320 -0.014 0.000 0.216 129 A C 2.039 179.621 177.584 -0.003 0.000 1.186 129 A CA 1.742 53.777 52.037 -0.004 0.000 0.620 129 A CB -0.316 18.682 19.000 -0.004 0.000 0.822 129 A HN 0.358 nan 8.150 nan 0.000 0.443 130 K N -0.280 120.118 120.400 -0.003 0.000 2.097 130 K HA -0.137 4.175 4.320 -0.014 0.000 0.205 130 K C 1.970 178.569 176.600 -0.002 0.000 1.050 130 K CA 1.606 57.892 56.287 -0.002 0.000 0.938 130 K CB -0.541 31.958 32.500 -0.002 0.000 0.718 130 K HN 0.558 nan 8.250 nan 0.000 0.442 131 Q N 0.908 120.707 119.800 -0.002 0.000 2.119 131 Q HA -0.062 4.269 4.340 -0.014 0.000 0.201 131 Q C 1.911 177.910 176.000 -0.001 0.000 0.972 131 Q CA 1.791 57.593 55.803 -0.001 0.000 0.847 131 Q CB -0.038 28.699 28.738 -0.001 0.000 0.903 131 Q HN 0.443 nan 8.270 nan 0.000 0.433 132 S N -1.923 113.776 115.700 -0.002 0.000 2.561 132 S HA 0.156 4.617 4.470 -0.014 0.000 0.225 132 S C 1.376 175.974 174.600 -0.002 0.000 0.977 132 S CA 0.402 58.601 58.200 -0.002 0.000 0.926 132 S CB 0.262 63.461 63.200 -0.002 0.000 0.769 132 S HN 0.500 nan 8.310 nan 0.000 0.533 133 G N 1.190 109.989 108.800 -0.002 0.000 2.132 133 G HA2 -0.233 3.719 3.960 -0.014 0.000 0.234 133 G HA3 -0.233 3.719 3.960 -0.014 0.000 0.234 133 G C 0.001 174.899 174.900 -0.003 0.000 0.989 133 G CA -0.198 44.900 45.100 -0.003 0.000 0.676 133 G HN 0.595 nan 8.290 nan 0.000 0.522 134 R N -0.886 119.612 120.500 -0.004 0.000 2.500 134 R HA 0.630 4.961 4.340 -0.014 0.000 0.277 134 R C 1.107 177.404 176.300 -0.004 0.000 1.026 134 R CA -0.350 55.747 56.100 -0.004 0.000 1.058 134 R CB 1.639 31.936 30.300 -0.004 0.000 1.078 134 R HN 0.056 nan 8.270 nan 0.000 0.509 135 V N 1.222 121.133 119.914 -0.005 0.000 2.922 135 V HA 0.017 4.129 4.120 -0.014 0.000 0.242 135 V C 0.462 176.554 176.094 -0.005 0.000 1.094 135 V CA 0.482 62.779 62.300 -0.004 0.000 1.106 135 V CB 0.753 32.574 31.823 -0.004 0.000 0.799 135 V HN 0.417 nan 8.190 nan 0.000 0.474 136 V N 2.308 122.218 119.914 -0.005 0.000 2.479 136 V HA 0.113 4.225 4.120 -0.014 0.000 0.281 136 V C -0.012 176.078 176.094 -0.007 0.000 1.031 136 V CA 0.181 62.477 62.300 -0.006 0.000 1.038 136 V CB 1.118 32.937 31.823 -0.007 0.000 0.981 136 V HN 0.168 nan 8.190 nan 0.000 0.478 137 V N 8.691 128.600 119.914 -0.007 0.000 2.364 137 V HA 0.270 4.382 4.120 -0.014 0.000 0.272 137 V C -1.947 174.141 176.094 -0.010 0.000 1.036 137 V CA -1.743 60.553 62.300 -0.008 0.000 0.880 137 V CB 1.210 33.029 31.823 -0.007 0.000 0.991 137 V HN 0.790 nan 8.190 nan 0.000 0.460 138 P HA 0.066 nan 4.420 nan 0.000 0.264 138 P C -0.181 177.109 177.300 -0.018 0.000 1.193 138 P CA 0.010 63.100 63.100 -0.017 0.000 0.763 138 P CB 0.461 32.150 31.700 -0.018 0.000 0.810 139 E N 2.573 122.760 120.200 -0.022 0.000 2.180 139 E HA 0.198 4.540 4.350 -0.014 0.000 0.283 139 E C -0.935 175.649 176.600 -0.026 0.000 1.061 139 E CA -0.494 55.894 56.400 -0.021 0.000 0.861 139 E CB 0.357 30.045 29.700 -0.020 0.000 1.056 139 E HN 0.114 nan 8.360 nan 0.000 0.407 140 V N 6.930 126.833 119.914 -0.019 0.000 2.383 140 V HA 0.273 4.384 4.120 -0.014 0.000 0.275 140 V C 0.239 176.325 176.094 -0.013 0.000 1.036 140 V CA -0.474 61.815 62.300 -0.019 0.000 0.889 140 V CB 0.759 32.574 31.823 -0.013 0.000 0.985 140 V HN 0.629 nan 8.190 nan 0.000 0.459 141 L N 6.067 127.281 121.223 -0.015 0.000 2.332 141 L HA 0.590 4.922 4.340 -0.014 0.000 0.269 141 L C -2.430 174.443 176.870 0.005 0.000 1.016 141 L CA -2.219 52.618 54.840 -0.004 0.000 0.809 141 L CB 1.713 43.770 42.059 -0.004 0.000 1.280 141 L HN 0.370 nan 8.230 nan 0.000 0.447 142 P HA 0.094 nan 4.420 nan 0.000 0.271 142 P C -2.428 174.887 177.300 0.025 0.000 1.216 142 P CA -0.874 62.235 63.100 0.016 0.000 0.771 142 P CB -0.128 31.581 31.700 0.015 0.000 0.864 143 P HA 0.002 nan 4.420 nan 0.000 0.265 143 P C -0.333 176.993 177.300 0.043 0.000 1.187 143 P CA 0.677 63.799 63.100 0.037 0.000 0.766 143 P CB 0.382 32.099 31.700 0.028 0.000 0.820 144 I N -0.324 120.283 120.570 0.061 0.000 3.108 144 I HA 0.705 4.867 4.170 -0.014 0.000 0.312 144 I C -2.926 173.227 176.117 0.060 0.000 1.095 144 I CA -3.733 57.604 61.300 0.061 0.000 1.000 144 I CB 1.924 39.973 38.000 0.081 0.000 1.229 144 I HN 0.002 nan 8.210 nan 0.000 0.454 145 P HA 0.151 nan 4.420 nan 0.000 0.274 145 P C 0.371 177.694 177.300 0.039 0.000 1.231 145 P CA -0.441 62.681 63.100 0.037 0.000 0.790 145 P CB 0.871 32.586 31.700 0.024 0.000 0.951 146 L N 3.903 125.148 121.223 0.037 0.000 2.191 146 L HA -0.186 4.146 4.340 -0.014 0.000 0.212 146 L C 1.849 178.703 176.870 -0.027 0.000 1.103 146 L CA 1.927 56.778 54.840 0.018 0.000 0.769 146 L CB -1.052 41.038 42.059 0.052 0.000 0.908 146 L HN 0.306 nan 8.230 nan 0.000 0.438 147 K N -0.558 119.835 120.400 -0.011 0.000 2.217 147 K HA 0.055 4.366 4.320 -0.014 0.000 0.202 147 K C 1.659 178.251 176.600 -0.014 0.000 1.051 147 K CA 1.181 57.457 56.287 -0.019 0.000 0.952 147 K CB -0.642 31.853 32.500 -0.008 0.000 0.736 147 K HN 0.225 nan 8.250 nan 0.000 0.453 148 A N 1.592 124.415 122.820 0.005 0.000 2.255 148 A HA 0.146 4.457 4.320 -0.014 0.000 0.206 148 A C 0.347 177.946 177.584 0.025 0.000 1.193 148 A CA -0.128 51.922 52.037 0.023 0.000 0.794 148 A CB -0.366 18.660 19.000 0.042 0.000 0.794 148 A HN 0.122 nan 8.150 nan 0.000 0.481 149 V N 3.380 123.275 119.914 -0.031 0.000 2.479 149 V HA 0.120 4.231 4.120 -0.014 0.000 0.281 149 V C -1.564 174.509 176.094 -0.036 0.000 1.031 149 V CA -1.279 60.958 62.300 -0.105 0.000 1.038 149 V CB 0.518 32.156 31.823 -0.308 0.000 0.981 149 V HN 0.421 nan 8.190 nan 0.000 0.478 150 P HA 0.080 nan 4.420 nan 0.000 0.272 150 P C -0.551 176.783 177.300 0.056 0.000 1.240 150 P CA -0.486 62.650 63.100 0.060 0.000 0.791 150 P CB 0.673 32.441 31.700 0.113 0.000 0.978 151 Q N 0.107 119.929 119.800 0.037 0.000 2.352 151 Q HA 0.282 4.613 4.340 -0.014 0.000 0.260 151 Q C -0.430 175.563 176.000 -0.011 0.000 0.976 151 Q CA -0.159 55.655 55.803 0.018 0.000 0.881 151 Q CB 0.953 29.694 28.738 0.006 0.000 1.235 151 Q HN 0.212 nan 8.270 nan 0.000 0.419 152 V N 1.603 121.470 119.914 -0.078 0.000 2.680 152 V HA 0.343 4.455 4.120 -0.014 0.000 0.309 152 V C 0.796 176.803 176.094 -0.144 0.000 1.052 152 V CA -0.164 62.040 62.300 -0.158 0.000 0.908 152 V CB 1.593 33.162 31.823 -0.423 0.000 1.001 152 V HN 0.949 nan 8.190 nan 0.000 0.431 153 A N 2.782 125.537 122.820 -0.109 0.000 1.898 153 A HA -0.038 4.274 4.320 -0.014 0.000 0.216 153 A C 0.959 178.477 177.584 -0.111 0.000 1.181 153 A CA 1.281 53.267 52.037 -0.085 0.000 0.620 153 A CB -0.026 18.940 19.000 -0.058 0.000 0.819 153 A HN 0.756 nan 8.150 nan 0.000 0.442 154 Q N -1.209 118.499 119.800 -0.154 0.000 2.275 154 Q HA 0.490 4.821 4.340 -0.014 0.000 0.258 154 Q C -1.064 174.770 176.000 -0.277 0.000 0.960 154 Q CA -0.201 55.503 55.803 -0.165 0.000 0.801 154 Q CB 1.660 30.340 28.738 -0.098 0.000 1.302 154 Q HN 0.419 nan 8.270 nan 0.000 0.433 155 G N 3.091 111.667 108.800 -0.373 0.000 2.571 155 G HA2 0.709 4.661 3.960 -0.014 0.000 0.304 155 G HA3 0.709 4.661 3.960 -0.014 0.000 0.304 155 G C -1.400 173.403 174.900 -0.162 0.000 1.314 155 G CA -0.476 44.261 45.100 -0.605 0.000 0.975 155 G HN 0.498 nan 8.290 nan 0.000 0.485 156 L N 1.286 122.556 121.223 0.079 0.000 2.385 156 L HA 0.664 4.995 4.340 -0.014 0.000 0.273 156 L C -0.712 176.361 176.870 0.339 0.000 0.990 156 L CA -1.204 53.748 54.840 0.187 0.000 0.821 156 L CB 2.177 44.305 42.059 0.116 0.000 1.279 156 L HN 0.362 nan 8.230 nan 0.000 0.412 157 V N 2.886 122.945 119.914 0.242 0.000 2.487 157 V HA 0.713 4.824 4.120 -0.014 0.000 0.298 157 V C 0.020 176.209 176.094 0.159 0.000 1.028 157 V CA -0.397 62.002 62.300 0.164 0.000 0.860 157 V CB 1.860 33.677 31.823 -0.011 0.000 0.991 157 V HN 0.840 nan 8.190 nan 0.000 0.427 158 A N 6.246 129.178 122.820 0.188 0.000 2.396 158 A HA 0.514 4.826 4.320 -0.014 0.000 0.279 158 A C -0.240 177.473 177.584 0.215 0.000 1.165 158 A CA 0.018 52.159 52.037 0.172 0.000 0.824 158 A CB -0.178 18.907 19.000 0.143 0.000 1.100 158 A HN 1.019 nan 8.150 nan 0.000 0.516 159 H N 2.879 121.996 119.070 0.079 0.000 2.782 159 H HA 0.251 4.803 4.556 -0.007 0.000 0.347 159 H C 0.487 175.843 175.328 0.047 0.000 1.038 159 H CA -0.521 55.569 56.048 0.069 0.000 1.255 159 H CB 2.067 31.853 29.762 0.040 0.000 1.623 159 H HN 0.310 nan 8.280 nan 0.000 0.525 160 V N 3.859 123.612 119.914 -0.269 0.000 2.568 160 V HA -0.203 3.909 4.120 -0.014 0.000 0.253 160 V C 2.279 178.381 176.094 0.013 0.000 1.072 160 V CA 2.243 64.467 62.300 -0.125 0.000 1.084 160 V CB -0.642 31.072 31.823 -0.182 0.000 0.676 160 V HN 0.883 nan 8.190 nan 0.000 0.469 161 G N -0.538 108.379 108.800 0.196 0.000 2.426 161 G HA2 0.178 4.129 3.960 -0.014 0.000 0.214 161 G HA3 0.178 4.129 3.960 -0.014 0.000 0.214 161 G C 0.906 175.922 174.900 0.193 0.000 1.156 161 G CA 0.530 45.792 45.100 0.269 0.000 0.802 161 G HN 0.661 nan 8.290 nan 0.000 0.534 162 A N 0.038 122.991 122.820 0.221 0.000 2.521 162 A HA 0.418 4.729 4.320 -0.014 0.000 0.237 162 A C 1.620 179.245 177.584 0.068 0.000 1.087 162 A CA 1.319 53.414 52.037 0.097 0.000 0.777 162 A CB 0.193 19.245 19.000 0.086 0.000 1.035 162 A HN 0.596 nan 8.150 nan 0.000 0.510 163 T N -2.074 112.505 114.554 0.042 0.000 2.954 163 T HA 0.496 4.837 4.350 -0.014 0.000 0.252 163 T C 0.759 175.476 174.700 0.028 0.000 0.983 163 T CA 0.558 62.677 62.100 0.033 0.000 0.941 163 T CB -0.426 68.456 68.868 0.023 0.000 1.141 163 T HN 1.463 nan 8.240 nan 0.000 0.500 164 A N 2.435 125.271 122.820 0.027 0.000 2.520 164 A HA 0.492 4.804 4.320 -0.014 0.000 0.245 164 A C 0.425 178.026 177.584 0.028 0.000 1.072 164 A CA -0.359 51.691 52.037 0.023 0.000 0.761 164 A CB -0.006 19.005 19.000 0.019 0.000 1.004 164 A HN 0.531 nan 8.150 nan 0.000 0.499 165 R N 1.939 122.453 120.500 0.023 0.000 2.532 165 R HA 0.326 4.658 4.340 -0.014 0.000 0.272 165 R C 0.938 177.253 176.300 0.024 0.000 1.032 165 R CA -0.794 55.321 56.100 0.025 0.000 1.089 165 R CB 0.876 31.188 30.300 0.019 0.000 1.098 165 R HN 0.482 nan 8.270 nan 0.000 0.526 166 V N 2.256 122.186 119.914 0.027 0.000 2.407 166 V HA -0.252 3.859 4.120 -0.014 0.000 0.248 166 V C 2.370 178.475 176.094 0.018 0.000 1.055 166 V CA 2.071 64.387 62.300 0.027 0.000 1.049 166 V CB -0.751 31.091 31.823 0.031 0.000 0.662 166 V HN 0.756 nan 8.190 nan 0.000 0.455 167 R N 0.762 121.271 120.500 0.016 0.000 2.235 167 R HA -0.096 4.235 4.340 -0.014 0.000 0.213 167 R C 1.645 177.950 176.300 0.008 0.000 1.059 167 R CA 1.557 57.663 56.100 0.011 0.000 0.997 167 R CB -0.395 29.911 30.300 0.010 0.000 0.884 167 R HN 0.535 nan 8.270 nan 0.000 0.462 168 E N 0.707 120.913 120.200 0.010 0.000 2.385 168 E HA 0.000 4.342 4.350 -0.014 0.000 0.194 168 E C 1.353 177.956 176.600 0.005 0.000 1.013 168 E CA 0.531 56.935 56.400 0.007 0.000 0.866 168 E CB 0.597 30.302 29.700 0.008 0.000 0.832 168 E HN 0.183 nan 8.360 nan 0.000 0.500 169 V N 0.484 120.402 119.914 0.006 0.000 3.151 169 V HA 0.054 4.166 4.120 -0.014 0.000 0.241 169 V C 0.680 176.773 176.094 -0.002 0.000 1.173 169 V CA -0.175 62.127 62.300 0.003 0.000 1.154 169 V CB 0.180 32.008 31.823 0.007 0.000 0.898 169 V HN 0.160 nan 8.190 nan 0.000 0.473 170 L N 2.181 123.405 121.223 0.002 0.000 2.490 170 L HA 0.211 4.543 4.340 -0.014 0.000 0.274 170 L C -0.161 176.706 176.870 -0.006 0.000 1.201 170 L CA 0.775 55.614 54.840 -0.002 0.000 0.869 170 L CB 0.211 42.272 42.059 0.004 0.000 1.123 170 L HN 0.186 nan 8.230 nan 0.000 0.484 171 D N 6.765 127.158 120.400 -0.011 0.000 2.464 171 D HA 0.301 4.932 4.640 -0.014 0.000 0.243 171 D C -1.838 174.456 176.300 -0.011 0.000 1.104 171 D CA -2.011 51.982 54.000 -0.012 0.000 0.883 171 D CB 1.434 42.224 40.800 -0.016 0.000 1.050 171 D HN 0.380 nan 8.370 nan 0.000 0.524 172 P HA -0.125 nan 4.420 nan 0.000 0.227 172 P C 0.584 177.879 177.300 -0.008 0.000 1.145 172 P CA 0.833 63.929 63.100 -0.006 0.000 0.769 172 P CB 0.552 32.250 31.700 -0.004 0.000 0.769 173 E N -0.430 119.764 120.200 -0.010 0.000 2.276 173 E HA 0.048 4.390 4.350 -0.014 0.000 0.193 173 E C 0.638 177.230 176.600 -0.013 0.000 0.983 173 E CA 0.388 56.782 56.400 -0.010 0.000 0.861 173 E CB 0.158 29.852 29.700 -0.010 0.000 0.817 173 E HN 0.378 nan 8.360 nan 0.000 0.485 174 K N 0.997 121.387 120.400 -0.016 0.000 2.139 174 K HA 0.321 4.633 4.320 -0.014 0.000 0.243 174 K C -2.550 174.037 176.600 -0.021 0.000 0.983 174 K CA -2.130 54.145 56.287 -0.020 0.000 0.890 174 K CB 0.972 33.456 32.500 -0.027 0.000 1.090 174 K HN -0.213 nan 8.250 nan 0.000 0.445 175 P HA 0.049 nan 4.420 nan 0.000 0.271 175 P C -0.919 176.364 177.300 -0.029 0.000 1.238 175 P CA -0.004 63.084 63.100 -0.020 0.000 0.794 175 P CB 0.498 32.187 31.700 -0.018 0.000 0.959 176 L N 0.270 121.482 121.223 -0.018 0.000 2.381 176 L HA 0.716 5.048 4.340 -0.014 0.000 0.268 176 L C -0.705 176.170 176.870 0.009 0.000 0.997 176 L CA -0.823 54.007 54.840 -0.017 0.000 0.818 176 L CB 1.958 44.018 42.059 0.003 0.000 1.310 176 L HN 0.349 nan 8.230 nan 0.000 0.416 177 A N 5.134 127.947 122.820 -0.012 0.000 2.335 177 A HA 0.820 5.131 4.320 -0.014 0.000 0.304 177 A C -1.284 176.448 177.584 0.247 0.000 1.118 177 A CA -0.406 51.704 52.037 0.122 0.000 0.757 177 A CB 1.061 19.952 19.000 -0.182 0.000 1.188 177 A HN 0.609 nan 8.150 nan 0.000 0.460 178 L N 1.858 123.354 121.223 0.454 0.000 2.365 178 L HA 0.825 5.157 4.340 -0.014 0.000 0.273 178 L C 0.153 177.335 176.870 0.520 0.000 1.000 178 L CA -0.661 54.431 54.840 0.419 0.000 0.819 178 L CB 2.201 44.397 42.059 0.227 0.000 1.284 178 L HN 0.788 nan 8.230 nan 0.000 0.418 179 A N 3.091 126.152 122.820 0.401 0.000 2.371 179 A HA 0.897 5.209 4.320 -0.014 0.000 0.311 179 A C -1.073 176.708 177.584 0.328 0.000 1.068 179 A CA -0.528 51.669 52.037 0.266 0.000 0.744 179 A CB 1.898 20.787 19.000 -0.186 0.000 1.239 179 A HN 0.396 nan 8.150 nan 0.000 0.435 180 V N 1.389 121.529 119.914 0.377 0.000 2.841 180 V HA 0.724 4.836 4.120 -0.014 0.000 0.310 180 V C 0.789 176.846 176.094 -0.062 0.000 1.090 180 V CA -0.097 62.361 62.300 0.263 0.000 0.930 180 V CB 2.158 34.049 31.823 0.113 0.000 1.014 180 V HN 1.278 nan 8.190 nan 0.000 0.425 181 G N 3.386 111.869 108.800 -0.529 0.000 2.535 181 G HA2 0.695 4.646 3.960 -0.014 0.000 0.303 181 G HA3 0.695 4.646 3.960 -0.014 0.000 0.303 181 G C -2.537 172.072 174.900 -0.485 0.000 1.237 181 G CA -1.219 43.174 45.100 -1.179 0.000 0.986 181 G HN 0.545 nan 8.290 nan 0.000 0.494 182 P HA 0.208 nan 4.420 nan 0.000 0.293 182 P C 0.106 177.308 177.300 -0.163 0.000 1.298 182 P CA -0.142 62.838 63.100 -0.199 0.000 0.757 182 P CB 1.176 32.793 31.700 -0.138 0.000 1.262 183 E N -0.427 119.711 120.200 -0.102 0.000 2.160 183 E HA -0.086 4.256 4.350 -0.014 0.000 0.195 183 E C 2.084 178.621 176.600 -0.106 0.000 0.991 183 E CA 1.931 58.279 56.400 -0.086 0.000 0.810 183 E CB -1.176 28.491 29.700 -0.055 0.000 0.742 183 E HN 0.671 nan 8.360 nan 0.000 0.466 184 G N -0.655 108.077 108.800 -0.113 0.000 2.712 184 G HA2 0.315 4.266 3.960 -0.014 0.000 0.212 184 G HA3 0.315 4.266 3.960 -0.014 0.000 0.212 184 G C 0.740 175.471 174.900 -0.281 0.000 1.142 184 G CA 0.229 45.223 45.100 -0.176 0.000 0.789 184 G HN 0.541 nan 8.290 nan 0.000 0.535 185 G N -1.065 107.587 108.800 -0.247 0.000 2.660 185 G HA2 -0.096 3.855 3.960 -0.014 0.000 0.247 185 G HA3 -0.096 3.855 3.960 -0.014 0.000 0.247 185 G C -0.476 174.269 174.900 -0.260 0.000 1.328 185 G CA -0.720 44.222 45.100 -0.263 0.000 0.884 185 G HN 0.271 nan 8.290 nan 0.000 0.531 186 F N 1.004 120.925 119.950 -0.049 0.000 2.399 186 F HA 0.644 5.157 4.527 -0.022 0.000 0.328 186 F C 1.145 176.966 175.800 0.034 0.000 1.084 186 F CA 0.166 58.178 58.000 0.021 0.000 1.053 186 F CB 1.788 40.805 39.000 0.028 0.000 1.209 186 F HN 0.810 nan 8.300 nan 0.000 0.502 187 A N 1.763 124.788 122.820 0.342 0.000 2.331 187 A HA 0.261 4.572 4.320 -0.014 0.000 0.283 187 A C 1.065 178.759 177.584 0.183 0.000 1.142 187 A CA -0.550 51.635 52.037 0.246 0.000 0.812 187 A CB 0.426 19.582 19.000 0.260 0.000 1.074 187 A HN 0.832 nan 8.150 nan 0.000 0.497 188 E N 1.244 121.532 120.200 0.147 0.000 2.284 188 E HA -0.238 4.103 4.350 -0.014 0.000 0.200 188 E C 1.620 178.251 176.600 0.052 0.000 1.008 188 E CA 1.665 58.134 56.400 0.114 0.000 0.829 188 E CB 0.110 29.866 29.700 0.094 0.000 0.744 188 E HN 0.917 nan 8.360 nan 0.000 0.491 189 E N 0.400 120.632 120.200 0.055 0.000 2.230 189 E HA -0.118 4.223 4.350 -0.014 0.000 0.192 189 E C 1.337 177.933 176.600 -0.006 0.000 0.987 189 E CA 0.557 56.968 56.400 0.019 0.000 0.841 189 E CB -0.127 29.589 29.700 0.026 0.000 0.783 189 E HN 0.326 nan 8.360 nan 0.000 0.481 190 E N 0.950 121.161 120.200 0.019 0.000 2.158 190 E HA -0.046 4.296 4.350 -0.014 0.000 0.191 190 E C 2.213 178.681 176.600 -0.219 0.000 0.982 190 E CA 0.943 57.318 56.400 -0.042 0.000 0.823 190 E CB 0.259 30.035 29.700 0.126 0.000 0.766 190 E HN 0.093 nan 8.360 nan 0.000 0.468 191 V N 1.255 121.069 119.914 -0.168 0.000 2.548 191 V HA -0.157 3.954 4.120 -0.014 0.000 0.249 191 V C 2.247 178.227 176.094 -0.190 0.000 1.055 191 V CA 1.574 63.729 62.300 -0.242 0.000 1.065 191 V CB -0.461 31.299 31.823 -0.105 0.000 0.681 191 V HN 0.268 nan 8.190 nan 0.000 0.462 192 A N -0.227 122.520 122.820 -0.122 0.000 1.873 192 A HA -0.097 4.214 4.320 -0.014 0.000 0.215 192 A C 2.255 179.783 177.584 -0.094 0.000 1.186 192 A CA 1.468 53.449 52.037 -0.093 0.000 0.616 192 A CB -0.501 18.464 19.000 -0.058 0.000 0.823 192 A HN 0.433 nan 8.150 nan 0.000 0.442 193 L N -0.407 120.753 121.223 -0.105 0.000 1.990 193 L HA -0.228 4.103 4.340 -0.014 0.000 0.213 193 L C 2.621 179.412 176.870 -0.131 0.000 1.072 193 L CA 1.638 56.416 54.840 -0.103 0.000 0.755 193 L CB -0.430 41.563 42.059 -0.110 0.000 0.889 193 L HN 0.440 nan 8.230 nan 0.000 0.432 194 L N -0.628 120.455 121.223 -0.234 0.000 2.012 194 L HA -0.272 4.059 4.340 -0.014 0.000 0.210 194 L C 2.479 179.332 176.870 -0.029 0.000 1.073 194 L CA 1.550 56.217 54.840 -0.288 0.000 0.748 194 L CB -0.607 41.103 42.059 -0.582 0.000 0.891 194 L HN 0.314 nan 8.230 nan 0.000 0.431 195 E N 0.098 120.264 120.200 -0.058 0.000 2.110 195 E HA -0.218 4.124 4.350 -0.014 0.000 0.193 195 E C 2.268 178.873 176.600 0.008 0.000 0.988 195 E CA 1.089 57.485 56.400 -0.006 0.000 0.804 195 E CB -0.182 29.486 29.700 -0.053 0.000 0.745 195 E HN 0.521 nan 8.360 nan 0.000 0.458 196 A N 1.369 124.182 122.820 -0.013 0.000 2.015 196 A HA -0.131 4.181 4.320 -0.014 0.000 0.219 196 A C 1.930 179.524 177.584 0.016 0.000 1.163 196 A CA 0.914 52.947 52.037 -0.008 0.000 0.646 196 A CB -0.126 18.861 19.000 -0.022 0.000 0.806 196 A HN 0.011 nan 8.150 nan 0.000 0.448 197 R N -1.427 119.107 120.500 0.057 0.000 2.240 197 R HA 0.110 4.441 4.340 -0.014 0.000 0.203 197 R C 1.389 177.735 176.300 0.077 0.000 1.011 197 R CA 0.907 57.067 56.100 0.100 0.000 1.007 197 R CB -0.498 29.925 30.300 0.205 0.000 0.911 197 R HN 0.839 nan 8.270 nan 0.000 0.468 198 G N -0.159 108.685 108.800 0.073 0.000 2.205 198 G HA2 -0.200 3.752 3.960 -0.014 0.000 0.180 198 G HA3 -0.200 3.752 3.960 -0.014 0.000 0.180 198 G C -0.204 174.649 174.900 -0.080 0.000 1.004 198 G CA -0.670 44.407 45.100 -0.038 0.000 0.670 198 G HN 0.145 nan 8.290 nan 0.000 0.496 199 F N 2.604 122.507 119.950 -0.079 0.000 2.467 199 F HA 0.531 5.050 4.527 -0.012 0.000 0.362 199 F C 1.054 176.813 175.800 -0.068 0.000 1.090 199 F CA 0.255 58.211 58.000 -0.073 0.000 1.202 199 F CB 1.344 40.277 39.000 -0.112 0.000 1.113 199 F HN -0.110 nan 8.300 nan 0.000 0.541 200 T N 5.769 120.381 114.554 0.096 0.000 2.767 200 T HA 0.295 4.637 4.350 -0.014 0.000 0.288 200 T C -2.513 172.223 174.700 0.059 0.000 0.963 200 T CA -1.524 60.604 62.100 0.047 0.000 1.019 200 T CB 1.104 69.982 68.868 0.017 0.000 0.923 200 T HN 0.171 nan 8.240 nan 0.000 0.468 201 P HA 0.239 nan 4.420 nan 0.000 0.271 201 P C -0.792 176.541 177.300 0.055 0.000 1.220 201 P CA -0.334 62.783 63.100 0.028 0.000 0.768 201 P CB 0.462 32.124 31.700 -0.064 0.000 0.848 202 V N 0.383 120.351 119.914 0.090 0.000 2.876 202 V HA 0.657 4.769 4.120 -0.014 0.000 0.312 202 V C -0.143 176.003 176.094 0.088 0.000 1.085 202 V CA -0.900 61.446 62.300 0.077 0.000 0.945 202 V CB 2.019 33.885 31.823 0.070 0.000 1.017 202 V HN 0.380 nan 8.190 nan 0.000 0.428 203 S N 1.760 117.500 115.700 0.067 0.000 2.584 203 S HA 0.667 5.128 4.470 -0.014 0.000 0.273 203 S C 0.134 174.764 174.600 0.049 0.000 1.311 203 S CA -0.593 57.643 58.200 0.060 0.000 1.034 203 S CB 0.722 63.950 63.200 0.047 0.000 0.939 203 S HN 0.781 nan 8.310 nan 0.000 0.513 204 L N 3.537 124.785 121.223 0.041 0.000 3.267 204 L HA 0.404 4.736 4.340 -0.014 0.000 0.289 204 L C 0.753 177.636 176.870 0.022 0.000 1.260 204 L CA -0.022 54.838 54.840 0.033 0.000 1.034 204 L CB -0.213 41.867 42.059 0.034 0.000 1.413 204 L HN 0.992 nan 8.230 nan 0.000 0.594 205 G N 1.428 110.240 108.800 0.022 0.000 2.603 205 G HA2 -0.199 3.753 3.960 -0.014 0.000 0.686 205 G HA3 -0.199 3.753 3.960 -0.014 0.000 0.686 205 G C 0.130 175.037 174.900 0.010 0.000 1.286 205 G CA -0.386 44.723 45.100 0.015 0.000 0.871 205 G HN 0.445 nan 8.290 nan 0.000 0.568 206 R N -0.480 120.025 120.500 0.008 0.000 2.363 206 R HA 0.350 4.682 4.340 -0.014 0.000 0.236 206 R C 0.782 177.082 176.300 -0.001 0.000 0.966 206 R CA 0.164 56.266 56.100 0.004 0.000 1.100 206 R CB 0.184 30.487 30.300 0.005 0.000 1.125 206 R HN 0.440 nan 8.270 nan 0.000 0.514 207 R N 0.569 121.067 120.500 -0.002 0.000 2.854 207 R HA 0.458 4.789 4.340 -0.014 0.000 0.271 207 R C -0.585 175.708 176.300 -0.011 0.000 0.996 207 R CA -0.940 55.157 56.100 -0.006 0.000 0.961 207 R CB 1.944 32.242 30.300 -0.004 0.000 1.182 207 R HN 0.012 nan 8.270 nan 0.000 0.479 208 I N 3.505 124.066 120.570 -0.015 0.000 2.452 208 I HA 0.138 4.299 4.170 -0.014 0.000 0.287 208 I C -0.207 175.899 176.117 -0.019 0.000 1.079 208 I CA 0.030 61.316 61.300 -0.022 0.000 1.387 208 I CB 0.251 38.235 38.000 -0.027 0.000 1.404 208 I HN 0.227 nan 8.210 nan 0.000 0.522 209 L N 6.699 127.910 121.223 -0.020 0.000 2.325 209 L HA 0.522 4.853 4.340 -0.014 0.000 0.278 209 L C 0.452 177.308 176.870 -0.022 0.000 1.023 209 L CA -0.932 53.898 54.840 -0.015 0.000 0.811 209 L CB 1.179 43.234 42.059 -0.006 0.000 1.249 209 L HN 0.559 nan 8.230 nan 0.000 0.431 210 R N 0.883 121.372 120.500 -0.019 0.000 2.734 210 R HA 0.081 4.413 4.340 -0.014 0.000 0.266 210 R C 1.142 177.426 176.300 -0.025 0.000 1.044 210 R CA 0.346 56.431 56.100 -0.024 0.000 1.128 210 R CB 0.584 30.873 30.300 -0.018 0.000 1.010 210 R HN 0.862 nan 8.270 nan 0.000 0.461 211 A N 3.066 125.864 122.820 -0.037 0.000 1.940 211 A HA -0.247 4.065 4.320 -0.014 0.000 0.219 211 A C 1.748 179.321 177.584 -0.020 0.000 1.176 211 A CA 1.797 53.810 52.037 -0.040 0.000 0.631 211 A CB -0.348 18.614 19.000 -0.063 0.000 0.814 211 A HN 0.850 nan 8.150 nan 0.000 0.446 212 E N -0.400 119.790 120.200 -0.016 0.000 2.038 212 E HA -0.140 4.201 4.350 -0.014 0.000 0.195 212 E C 2.074 178.674 176.600 0.001 0.000 1.000 212 E CA 1.977 58.373 56.400 -0.006 0.000 0.803 212 E CB -0.793 28.902 29.700 -0.007 0.000 0.750 212 E HN 0.578 nan 8.360 nan 0.000 0.448 213 T N 0.700 115.254 114.554 -0.001 0.000 2.746 213 T HA -0.171 4.170 4.350 -0.014 0.000 0.267 213 T C 1.985 176.692 174.700 0.011 0.000 1.039 213 T CA 1.311 63.413 62.100 0.004 0.000 1.142 213 T CB -0.441 68.427 68.868 0.000 0.000 0.866 213 T HN 0.311 nan 8.240 nan 0.000 0.444 214 A N 1.598 124.425 122.820 0.011 0.000 1.877 214 A HA 0.115 4.426 4.320 -0.014 0.000 0.216 214 A C 2.680 180.287 177.584 0.038 0.000 1.186 214 A CA 1.925 53.976 52.037 0.023 0.000 0.620 214 A CB -1.204 17.808 19.000 0.020 0.000 0.822 214 A HN 0.517 nan 8.150 nan 0.000 0.443 215 A N -0.738 122.103 122.820 0.035 0.000 1.877 215 A HA -0.020 4.291 4.320 -0.014 0.000 0.216 215 A C 2.037 179.645 177.584 0.041 0.000 1.186 215 A CA 1.775 53.840 52.037 0.048 0.000 0.620 215 A CB -0.591 18.432 19.000 0.039 0.000 0.822 215 A HN 0.399 nan 8.150 nan 0.000 0.443 216 L N -0.436 120.803 121.223 0.027 0.000 2.056 216 L HA -0.089 4.242 4.340 -0.014 0.000 0.207 216 L C 2.974 179.859 176.870 0.025 0.000 1.078 216 L CA 1.868 56.721 54.840 0.022 0.000 0.749 216 L CB -0.971 41.097 42.059 0.014 0.000 0.901 216 L HN 0.402 nan 8.230 nan 0.000 0.433 217 A N -0.903 121.933 122.820 0.025 0.000 1.873 217 A HA -0.192 4.120 4.320 -0.014 0.000 0.215 217 A C 2.248 179.852 177.584 0.034 0.000 1.186 217 A CA 1.702 53.755 52.037 0.026 0.000 0.616 217 A CB -0.879 18.136 19.000 0.024 0.000 0.823 217 A HN 0.331 nan 8.150 nan 0.000 0.442 218 L N -0.492 120.758 121.223 0.045 0.000 2.046 218 L HA -0.103 4.228 4.340 -0.014 0.000 0.208 218 L C 2.283 179.184 176.870 0.053 0.000 1.077 218 L CA 1.928 56.803 54.840 0.058 0.000 0.747 218 L CB -0.507 41.601 42.059 0.081 0.000 0.896 218 L HN 0.438 nan 8.230 nan 0.000 0.432 219 L N -0.998 120.254 121.223 0.049 0.000 2.056 219 L HA -0.137 4.195 4.340 -0.014 0.000 0.207 219 L C 2.519 179.406 176.870 0.029 0.000 1.078 219 L CA 1.399 56.264 54.840 0.041 0.000 0.749 219 L CB -0.446 41.634 42.059 0.035 0.000 0.901 219 L HN 0.367 nan 8.230 nan 0.000 0.433 220 A N -0.043 122.792 122.820 0.025 0.000 1.908 220 A HA -0.220 4.092 4.320 -0.014 0.000 0.218 220 A C 2.102 179.697 177.584 0.019 0.000 1.181 220 A CA 1.779 53.828 52.037 0.019 0.000 0.627 220 A CB -0.897 18.113 19.000 0.016 0.000 0.818 220 A HN 0.479 nan 8.150 nan 0.000 0.445 221 L N -0.988 120.248 121.223 0.022 0.000 2.265 221 L HA -0.216 4.116 4.340 -0.014 0.000 0.215 221 L C 2.212 179.094 176.870 0.020 0.000 1.117 221 L CA 0.865 55.717 54.840 0.021 0.000 0.782 221 L CB -0.462 41.613 42.059 0.025 0.000 0.914 221 L HN 0.503 nan 8.230 nan 0.000 0.441 222 C N -1.813 117.500 119.300 0.022 0.000 2.590 222 C HA 0.041 4.492 4.460 -0.014 0.000 0.272 222 C C 2.573 177.571 174.990 0.013 0.000 1.338 222 C CA 0.798 59.827 59.018 0.019 0.000 1.746 222 C CB -0.543 27.212 27.740 0.025 0.000 2.020 222 C HN 0.688 nan 8.230 nan 0.000 0.531 223 T N -1.354 113.208 114.554 0.013 0.000 3.391 223 T HA 0.274 4.615 4.350 -0.014 0.000 0.233 223 T C 2.120 176.825 174.700 0.007 0.000 0.960 223 T CA 0.908 63.013 62.100 0.008 0.000 1.342 223 T CB -0.829 68.044 68.868 0.008 0.000 1.124 223 T HN 0.181 nan 8.240 nan 0.000 0.396 224 A N 1.839 124.663 122.820 0.008 0.000 1.892 224 A HA 0.133 4.445 4.320 -0.014 0.000 0.218 224 A C 2.630 180.218 177.584 0.007 0.000 1.188 224 A CA 2.299 54.339 52.037 0.007 0.000 0.631 224 A CB -1.822 17.182 19.000 0.007 0.000 0.822 224 A HN 0.775 nan 8.150 nan 0.000 0.447 225 G N -1.050 107.755 108.800 0.009 0.000 2.448 225 G HA2 -0.131 3.821 3.960 -0.014 0.000 0.219 225 G HA3 -0.131 3.821 3.960 -0.014 0.000 0.219 225 G C 1.094 175.998 174.900 0.006 0.000 1.127 225 G CA 0.933 46.038 45.100 0.008 0.000 0.766 225 G HN 0.498 nan 8.290 nan 0.000 0.552 226 E N 0.310 120.513 120.200 0.005 0.000 2.444 226 E HA 0.192 4.533 4.350 -0.014 0.000 0.191 226 E C 1.444 178.044 176.600 0.002 0.000 1.041 226 E CA 0.206 56.608 56.400 0.003 0.000 0.883 226 E CB -0.128 29.574 29.700 0.003 0.000 1.024 226 E HN 0.325 nan 8.360 nan 0.000 0.470 227 G N 2.989 111.790 108.800 0.002 0.000 2.371 227 G HA2 -0.335 3.616 3.960 -0.014 0.000 0.299 227 G HA3 -0.335 3.616 3.960 -0.014 0.000 0.299 227 G C 0.202 175.101 174.900 -0.001 0.000 1.014 227 G CA 1.173 46.273 45.100 0.000 0.000 1.097 227 G HN 0.393 nan 8.290 nan 0.000 0.512 228 R N 0.000 120.500 120.500 -0.001 0.000 2.786 228 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 228 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 228 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535