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 3hfu_1_B DATA FIRST_RESID 89 DATA SEQUENCE TRGSLRIAVT PTFTSYFIGP LXADFYARYP SITLQLQEXS QEKIEDXLCR DATA SEQUENCE DELDVGIAFA PVHSPELEAI PLLTESLALV VAQHHPLAVH EQVALSRLHD DATA SEQUENCE EKLVLLSAEF ATREQIDHYC EKAGLHPQVV IEANSISAVL ELIRRTSLST DATA SEQUENCE LLPAAIATQH DGLKAISLAP PLLERTAVLL RRKNSWQTAA AKAFLHXALD DATA SEQUENCE KCAV 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 89 T HA 0.000 nan 4.350 nan 0.000 0.228 89 T C 0.000 174.699 174.700 -0.002 0.000 1.109 89 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 89 T CB 0.000 68.871 68.868 0.005 0.000 0.612 90 R N 2.064 122.561 120.500 -0.006 0.000 2.196 90 R HA 0.109 4.448 4.340 -0.000 0.000 0.227 90 R C 1.197 177.506 176.300 0.016 0.000 1.108 90 R CA 2.863 58.965 56.100 0.002 0.000 0.884 90 R CB -0.843 29.454 30.300 -0.004 0.000 0.839 90 R HN 2.287 nan 8.270 nan 0.000 0.431 91 G N -0.902 107.912 108.800 0.023 0.000 3.435 91 G HA2 0.019 3.979 3.960 -0.000 0.000 0.683 91 G HA3 0.019 3.979 3.960 -0.000 0.000 0.683 91 G C -0.956 173.974 174.900 0.050 0.000 1.189 91 G CA 0.218 45.349 45.100 0.052 0.000 1.069 91 G HN 0.566 nan 8.290 nan 0.000 0.508 92 S N 0.425 116.158 115.700 0.055 0.000 2.674 92 S HA 0.576 5.046 4.470 -0.000 0.000 0.321 92 S C -1.702 172.895 174.600 -0.005 0.000 0.934 92 S CA -0.248 57.968 58.200 0.027 0.000 0.827 92 S CB 0.995 64.199 63.200 0.007 0.000 1.041 92 S HN 2.161 nan 8.310 nan 0.000 0.470 93 L N 4.914 126.115 121.223 -0.037 0.000 2.737 93 L HA 0.576 4.916 4.340 -0.000 0.000 0.261 93 L C -1.150 175.616 176.870 -0.173 0.000 0.949 93 L CA -0.031 54.727 54.840 -0.136 0.000 0.952 93 L CB 1.618 43.551 42.059 -0.211 0.000 1.337 93 L HN 0.771 nan 8.230 nan 0.000 0.430 94 R N 5.894 126.288 120.500 -0.176 0.000 2.229 94 R HA 0.780 5.119 4.340 -0.000 0.000 0.328 94 R C -0.886 175.278 176.300 -0.226 0.000 1.009 94 R CA -0.353 55.652 56.100 -0.158 0.000 0.864 94 R CB 1.208 31.445 30.300 -0.105 0.000 1.085 94 R HN 0.537 nan 8.270 nan 0.000 0.453 95 I N 1.626 122.062 120.570 -0.224 0.000 2.509 95 I HA 0.604 4.774 4.170 -0.000 0.000 0.293 95 I C -0.405 175.631 176.117 -0.134 0.000 1.020 95 I CA -0.932 60.216 61.300 -0.253 0.000 1.088 95 I CB 2.250 40.041 38.000 -0.349 0.000 1.267 95 I HN 0.607 nan 8.210 nan 0.000 0.430 96 A N 5.507 128.260 122.820 -0.111 0.000 2.393 96 A HA 0.888 5.208 4.320 -0.000 0.000 0.306 96 A C -0.902 176.655 177.584 -0.046 0.000 1.050 96 A CA -0.587 51.416 52.037 -0.056 0.000 0.724 96 A CB 1.866 20.837 19.000 -0.048 0.000 1.248 96 A HN 0.676 nan 8.150 nan 0.000 0.424 97 V N -0.338 119.580 119.914 0.007 0.000 3.078 97 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 97 V C 0.041 176.223 176.094 0.147 0.000 1.138 97 V CA -0.171 62.155 62.300 0.043 0.000 1.007 97 V CB 1.336 33.208 31.823 0.081 0.000 1.045 97 V HN 1.367 nan 8.190 nan 0.000 0.432 98 T N 0.257 114.970 114.554 0.264 0.000 2.899 98 T HA 0.428 4.778 4.350 -0.000 0.000 0.295 98 T C -1.599 173.276 174.700 0.292 0.000 1.033 98 T CA -0.845 61.421 62.100 0.276 0.000 1.084 98 T CB 0.813 69.886 68.868 0.343 0.000 0.979 98 T HN 0.629 nan 8.240 nan 0.000 0.532 99 P HA -0.290 nan 4.420 nan 0.000 0.222 99 P C 2.023 179.438 177.300 0.193 0.000 1.159 99 P CA 2.524 65.784 63.100 0.266 0.000 0.920 99 P CB -0.383 31.578 31.700 0.435 0.000 0.793 100 T N -3.889 110.736 114.554 0.118 0.000 2.759 100 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 100 T C 1.621 176.346 174.700 0.041 0.000 1.042 100 T CA 1.273 63.404 62.100 0.051 0.000 1.140 100 T CB -1.594 67.263 68.868 -0.019 0.000 0.864 100 T HN 0.018 nan 8.240 nan 0.000 0.455 101 F N 2.146 122.158 119.950 0.103 0.000 2.269 101 F HA -0.005 4.521 4.527 -0.002 0.000 0.301 101 F C 2.907 178.652 175.800 -0.092 0.000 1.082 101 F CA 1.162 59.066 58.000 -0.159 0.000 1.360 101 F CB -1.044 37.862 39.000 -0.157 0.000 1.041 101 F HN 0.166 nan 8.300 nan 0.000 0.512 102 T N -1.383 113.289 114.554 0.196 0.000 2.881 102 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 102 T C 1.850 176.638 174.700 0.147 0.000 1.068 102 T CA 1.556 63.749 62.100 0.156 0.000 1.131 102 T CB -0.307 68.652 68.868 0.153 0.000 0.871 102 T HN 0.172 nan 8.240 nan 0.000 0.479 103 S N 0.268 116.082 115.700 0.190 0.000 2.593 103 S HA 0.165 4.634 4.470 -0.000 0.000 0.217 103 S C 1.024 175.838 174.600 0.357 0.000 0.966 103 S CA -0.030 58.323 58.200 0.254 0.000 0.914 103 S CB -0.119 63.233 63.200 0.254 0.000 0.776 103 S HN 0.914 nan 8.310 nan 0.000 0.523 104 Y N -3.771 116.636 120.300 0.178 0.000 2.537 104 Y HA 0.419 4.970 4.550 0.001 0.000 0.302 104 Y C 1.028 177.047 175.900 0.198 0.000 0.959 104 Y CA -0.782 57.415 58.100 0.160 0.000 0.971 104 Y CB -0.204 38.350 38.460 0.156 0.000 1.416 104 Y HN 0.070 nan 8.280 nan 0.000 0.585 105 F N 1.009 120.608 119.950 -0.585 0.000 2.287 105 F HA 0.193 4.720 4.527 -0.000 0.000 0.276 105 F C 1.991 177.717 175.800 -0.124 0.000 1.047 105 F CA 1.030 58.814 58.000 -0.359 0.000 1.194 105 F CB -0.348 38.360 39.000 -0.486 0.000 1.118 105 F HN -0.002 nan 8.300 nan 0.000 0.556 106 I N 1.097 121.726 120.570 0.097 0.000 2.423 106 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 106 I C 2.336 178.455 176.117 0.003 0.000 1.151 106 I CA 1.661 63.010 61.300 0.080 0.000 1.421 106 I CB -1.176 36.925 38.000 0.168 0.000 1.079 106 I HN 0.299 nan 8.210 nan 0.000 0.431 107 G N 1.308 110.106 108.800 -0.004 0.000 2.484 107 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.215 107 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.215 107 G C -0.294 174.591 174.900 -0.024 0.000 1.219 107 G CA 0.977 46.080 45.100 0.006 0.000 0.791 107 G HN 0.377 nan 8.290 nan 0.000 0.550 108 P HA 0.025 nan 4.420 nan 0.000 0.220 108 P C 1.137 178.369 177.300 -0.115 0.000 1.148 108 P CA 0.338 63.386 63.100 -0.087 0.000 0.803 108 P CB 0.015 31.649 31.700 -0.110 0.000 0.782 112 D N -0.124 120.344 120.400 0.113 0.000 2.097 112 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 112 D C 1.605 177.972 176.300 0.113 0.000 0.984 112 D CA 1.670 55.712 54.000 0.069 0.000 0.826 112 D CB -0.387 40.424 40.800 0.019 0.000 0.973 112 D HN 0.414 nan 8.370 nan 0.000 0.460 113 F N 0.864 120.871 119.950 0.095 0.000 2.091 113 F HA -0.310 4.214 4.527 -0.006 0.000 0.299 113 F C 2.370 178.297 175.800 0.212 0.000 1.103 113 F CA 1.359 59.487 58.000 0.214 0.000 1.228 113 F CB -0.495 38.693 39.000 0.314 0.000 0.984 113 F HN -0.055 nan 8.300 nan 0.000 0.477 114 Y N 0.768 121.196 120.300 0.213 0.000 2.145 114 Y HA -0.181 4.378 4.550 0.014 0.000 0.286 114 Y C 2.388 178.253 175.900 -0.058 0.000 1.145 114 Y CA 1.732 59.886 58.100 0.090 0.000 1.148 114 Y CB -1.051 37.488 38.460 0.133 0.000 0.981 114 Y HN 0.092 nan 8.280 nan 0.000 0.507 115 A N 0.318 123.075 122.820 -0.105 0.000 1.933 115 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 115 A C 2.339 179.704 177.584 -0.365 0.000 1.175 115 A CA 1.834 53.751 52.037 -0.200 0.000 0.628 115 A CB -0.608 18.359 19.000 -0.056 0.000 0.814 115 A HN 0.543 nan 8.150 nan 0.000 0.444 116 R N -2.305 117.917 120.500 -0.463 0.000 2.075 116 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 116 R C -0.238 175.425 176.300 -1.061 0.000 1.114 116 R CA 1.078 56.701 56.100 -0.794 0.000 0.972 116 R CB -0.039 29.657 30.300 -1.006 0.000 0.869 116 R HN 0.615 nan 8.270 nan 0.000 0.437 117 Y N -0.137 119.837 120.300 -0.544 0.000 2.495 117 Y HA 0.269 4.817 4.550 -0.003 0.000 0.362 117 Y C -1.829 173.767 175.900 -0.506 0.000 0.956 117 Y CA -2.435 55.354 58.100 -0.518 0.000 1.127 117 Y CB 1.013 39.060 38.460 -0.687 0.000 1.173 117 Y HN 0.041 nan 8.280 nan 0.000 0.639 118 P HA -0.195 nan 4.420 nan 0.000 0.219 118 P C 0.964 178.139 177.300 -0.210 0.000 1.144 118 P CA 1.617 64.292 63.100 -0.708 0.000 0.806 118 P CB 0.264 31.618 31.700 -0.577 0.000 0.771 119 S N -0.929 114.711 115.700 -0.100 0.000 2.561 119 S HA 0.061 4.531 4.470 -0.000 0.000 0.225 119 S C 1.084 175.717 174.600 0.056 0.000 0.977 119 S CA 0.121 58.320 58.200 -0.002 0.000 0.926 119 S CB -0.652 62.545 63.200 -0.006 0.000 0.769 119 S HN 0.148 nan 8.310 nan 0.000 0.533 120 I N 3.355 123.980 120.570 0.091 0.000 2.321 120 I HA 0.206 4.375 4.170 -0.000 0.000 0.291 120 I C 0.467 176.732 176.117 0.246 0.000 0.998 120 I CA -0.532 60.873 61.300 0.176 0.000 1.227 120 I CB 1.391 39.560 38.000 0.282 0.000 1.368 120 I HN 0.065 nan 8.210 nan 0.000 0.466 121 T N 5.585 120.245 114.554 0.177 0.000 2.897 121 T HA 0.619 4.969 4.350 -0.000 0.000 0.294 121 T C -0.385 174.400 174.700 0.141 0.000 1.004 121 T CA -0.608 61.589 62.100 0.161 0.000 1.106 121 T CB 0.853 69.778 68.868 0.095 0.000 0.949 121 T HN 0.350 nan 8.240 nan 0.000 0.520 122 L N 1.943 123.244 121.223 0.130 0.000 2.342 122 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 122 L C -0.222 176.654 176.870 0.011 0.000 1.008 122 L CA -1.137 53.742 54.840 0.065 0.000 0.818 122 L CB 2.056 44.182 42.059 0.113 0.000 1.296 122 L HN 0.614 nan 8.230 nan 0.000 0.427 123 Q N 3.120 122.899 119.800 -0.036 0.000 2.309 123 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 123 Q C -1.843 174.122 176.000 -0.059 0.000 1.023 123 Q CA -0.282 55.498 55.803 -0.039 0.000 0.758 123 Q CB 1.736 30.448 28.738 -0.044 0.000 1.247 123 Q HN 0.462 nan 8.270 nan 0.000 0.455 124 L N 3.936 125.140 121.223 -0.031 0.000 2.362 124 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 124 L C -1.569 175.296 176.870 -0.007 0.000 0.998 124 L CA -0.294 54.531 54.840 -0.025 0.000 0.820 124 L CB 1.869 43.929 42.059 0.002 0.000 1.270 124 L HN 0.878 nan 8.230 nan 0.000 0.415 125 Q N 3.626 123.421 119.800 -0.008 0.000 2.305 125 Q HA 0.377 4.717 4.340 -0.000 0.000 0.271 125 Q C -0.935 175.080 176.000 0.024 0.000 1.046 125 Q CA -0.649 55.158 55.803 0.007 0.000 0.798 125 Q CB 3.022 31.756 28.738 -0.007 0.000 1.286 125 Q HN 0.705 nan 8.270 nan 0.000 0.435 129 Q N 0.707 120.548 119.800 0.068 0.000 2.135 129 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 129 Q C 1.276 177.300 176.000 0.040 0.000 0.981 129 Q CA 2.543 58.383 55.803 0.061 0.000 0.856 129 Q CB -0.278 28.512 28.738 0.086 0.000 0.902 129 Q HN 0.785 nan 8.270 nan 0.000 0.425 130 E N 0.645 120.875 120.200 0.050 0.000 2.085 130 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 130 E C 1.815 178.430 176.600 0.025 0.000 0.994 130 E CA 1.567 57.997 56.400 0.050 0.000 0.801 130 E CB -0.019 29.709 29.700 0.048 0.000 0.743 130 E HN 0.348 nan 8.360 nan 0.000 0.453 131 K N 0.035 120.444 120.400 0.014 0.000 2.057 131 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 131 K C 2.173 178.772 176.600 -0.002 0.000 1.050 131 K CA 1.101 57.390 56.287 0.002 0.000 0.935 131 K CB -0.186 32.311 32.500 -0.005 0.000 0.715 131 K HN 0.110 nan 8.250 nan 0.000 0.439 132 I N 1.308 121.877 120.570 -0.002 0.000 2.076 132 I HA -0.309 3.861 4.170 -0.000 0.000 0.237 132 I C 2.255 178.362 176.117 -0.017 0.000 1.059 132 I CA 1.519 62.810 61.300 -0.015 0.000 1.317 132 I CB -0.452 37.536 38.000 -0.019 0.000 1.037 132 I HN 0.242 nan 8.210 nan 0.000 0.398 133 E N 0.594 120.789 120.200 -0.009 0.000 2.086 133 E HA -0.262 4.087 4.350 -0.000 0.000 0.200 133 E C 0.872 177.470 176.600 -0.003 0.000 1.012 133 E CA 1.347 57.744 56.400 -0.006 0.000 0.812 133 E CB -0.275 29.431 29.700 0.011 0.000 0.743 133 E HN 0.444 nan 8.360 nan 0.000 0.453 137 C N 0.654 119.943 119.300 -0.020 0.000 2.446 137 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 137 C C 2.183 177.163 174.990 -0.016 0.000 1.366 137 C CA 0.656 59.664 59.018 -0.017 0.000 1.763 137 C CB -0.899 26.834 27.740 -0.011 0.000 1.929 137 C HN 0.289 nan 8.230 nan 0.000 0.509 138 R N 0.788 121.279 120.500 -0.016 0.000 2.391 138 R HA 0.048 4.388 4.340 -0.000 0.000 0.249 138 R C -0.258 176.032 176.300 -0.017 0.000 0.957 138 R CA 0.159 56.250 56.100 -0.015 0.000 1.093 138 R CB -0.261 30.031 30.300 -0.013 0.000 1.156 138 R HN 0.464 nan 8.270 nan 0.000 0.526 139 D N 1.336 121.724 120.400 -0.020 0.000 2.751 139 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 139 D C 0.052 176.337 176.300 -0.024 0.000 1.149 139 D CA 1.151 55.138 54.000 -0.021 0.000 0.682 139 D CB -0.631 40.160 40.800 -0.015 0.000 1.068 139 D HN 0.555 nan 8.370 nan 0.000 0.429 140 E N -0.540 119.644 120.200 -0.027 0.000 2.476 140 E HA 0.199 4.548 4.350 -0.000 0.000 0.199 140 E C 0.868 177.443 176.600 -0.041 0.000 1.021 140 E CA 0.314 56.697 56.400 -0.029 0.000 0.907 140 E CB 0.917 30.603 29.700 -0.024 0.000 0.974 140 E HN 0.323 nan 8.360 nan 0.000 0.489 141 L N 0.424 121.618 121.223 -0.049 0.000 2.393 141 L HA 0.290 4.630 4.340 -0.000 0.000 0.260 141 L C 0.204 177.027 176.870 -0.079 0.000 1.002 141 L CA -0.682 54.116 54.840 -0.070 0.000 0.818 141 L CB 2.260 44.276 42.059 -0.071 0.000 1.369 141 L HN -0.163 nan 8.230 nan 0.000 0.412 142 D N 0.133 120.464 120.400 -0.115 0.000 2.338 142 D HA 0.146 4.786 4.640 -0.000 0.000 0.224 142 D C -0.005 176.216 176.300 -0.132 0.000 0.967 142 D CA 1.113 55.042 54.000 -0.119 0.000 0.896 142 D CB 1.231 41.937 40.800 -0.156 0.000 1.028 142 D HN 0.075 nan 8.370 nan 0.000 0.493 143 V N -0.186 119.616 119.914 -0.186 0.000 2.925 143 V HA 0.707 4.826 4.120 -0.000 0.000 0.311 143 V C 0.006 176.009 176.094 -0.151 0.000 1.104 143 V CA -0.848 61.350 62.300 -0.171 0.000 0.954 143 V CB 2.311 33.975 31.823 -0.265 0.000 1.022 143 V HN 0.155 nan 8.190 nan 0.000 0.427 144 G N 2.483 111.214 108.800 -0.113 0.000 2.612 144 G HA2 0.789 4.749 3.960 -0.000 0.000 0.298 144 G HA3 0.789 4.749 3.960 -0.000 0.000 0.298 144 G C -1.993 172.807 174.900 -0.166 0.000 1.336 144 G CA -0.546 44.482 45.100 -0.119 0.000 0.953 144 G HN 0.440 nan 8.290 nan 0.000 0.482 145 I N 0.903 121.331 120.570 -0.237 0.000 2.478 145 I HA 0.750 4.919 4.170 -0.000 0.000 0.287 145 I C 0.429 176.270 176.117 -0.461 0.000 1.042 145 I CA -0.358 60.653 61.300 -0.482 0.000 1.067 145 I CB 1.451 38.963 38.000 -0.813 0.000 1.233 145 I HN 0.878 nan 8.210 nan 0.000 0.431 146 A N 4.347 126.905 122.820 -0.437 0.000 4.431 146 A HA 0.906 5.226 4.320 -0.000 0.000 0.247 146 A C -1.623 175.646 177.584 -0.525 0.000 0.974 146 A CA -0.384 51.473 52.037 -0.300 0.000 0.633 146 A CB 0.654 19.612 19.000 -0.070 0.000 1.698 146 A HN 0.302 nan 8.150 nan 0.000 0.843 147 F N -0.754 119.248 119.950 0.087 0.000 2.611 147 F HA 0.725 5.252 4.527 0.000 0.000 0.324 147 F C 0.722 176.510 175.800 -0.020 0.000 1.061 147 F CA -0.279 57.753 58.000 0.053 0.000 0.954 147 F CB 1.872 40.909 39.000 0.060 0.000 1.301 147 F HN 0.712 nan 8.300 nan 0.000 0.482 148 A N 1.907 124.849 122.820 0.203 0.000 2.354 148 A HA 0.669 4.989 4.320 -0.000 0.000 0.269 148 A C -2.405 175.217 177.584 0.063 0.000 1.109 148 A CA -1.212 50.871 52.037 0.077 0.000 0.800 148 A CB -0.368 18.672 19.000 0.068 0.000 1.045 148 A HN 0.474 nan 8.150 nan 0.000 0.489 149 P HA 0.439 nan 4.420 nan 0.000 0.286 149 P C -0.882 176.294 177.300 -0.207 0.000 1.261 149 P CA -0.373 62.696 63.100 -0.052 0.000 0.821 149 P CB 1.330 33.035 31.700 0.008 0.000 1.013 150 V N 3.774 123.606 119.914 -0.136 0.000 2.498 150 V HA 0.072 4.192 4.120 -0.000 0.000 0.279 150 V C 1.579 177.610 176.094 -0.105 0.000 1.048 150 V CA -0.162 62.041 62.300 -0.162 0.000 0.967 150 V CB 0.350 32.134 31.823 -0.066 0.000 0.988 150 V HN 0.629 nan 8.190 nan 0.000 0.473 151 H N 0.898 119.978 119.070 0.017 0.000 2.465 151 H HA 0.131 4.687 4.556 -0.000 0.000 0.289 151 H C 1.070 176.400 175.328 0.003 0.000 1.022 151 H CA 0.290 56.344 56.048 0.011 0.000 1.340 151 H CB 0.292 30.061 29.762 0.012 0.000 1.437 151 H HN 0.542 nan 8.280 nan 0.000 0.539 152 S N 3.975 119.739 115.700 0.106 0.000 2.505 152 S HA 0.060 4.530 4.470 -0.000 0.000 0.276 152 S C -1.343 173.275 174.600 0.030 0.000 1.274 152 S CA -0.955 57.278 58.200 0.054 0.000 1.053 152 S CB 1.583 64.800 63.200 0.029 0.000 0.919 152 S HN 0.307 nan 8.310 nan 0.000 0.490 153 P HA 0.046 nan 4.420 nan 0.000 0.236 153 P C 0.201 177.498 177.300 -0.007 0.000 1.177 153 P CA 0.544 63.649 63.100 0.008 0.000 0.773 153 P CB 0.240 31.945 31.700 0.008 0.000 0.878 154 E N -0.315 119.880 120.200 -0.009 0.000 2.435 154 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 154 E C 0.740 177.323 176.600 -0.027 0.000 1.029 154 E CA 0.283 56.670 56.400 -0.021 0.000 0.865 154 E CB -0.288 29.399 29.700 -0.020 0.000 0.833 154 E HN 0.313 nan 8.360 nan 0.000 0.510 155 L N 1.026 122.237 121.223 -0.021 0.000 2.343 155 L HA 0.345 4.684 4.340 -0.000 0.000 0.275 155 L C 0.416 177.269 176.870 -0.028 0.000 1.056 155 L CA -0.591 54.233 54.840 -0.027 0.000 0.804 155 L CB 1.386 43.430 42.059 -0.025 0.000 1.203 155 L HN 0.055 nan 8.230 nan 0.000 0.440 156 E N 1.266 121.446 120.200 -0.033 0.000 2.222 156 E HA 0.675 5.025 4.350 -0.000 0.000 0.272 156 E C -1.373 175.208 176.600 -0.031 0.000 0.982 156 E CA -0.743 55.639 56.400 -0.029 0.000 0.842 156 E CB 2.155 31.837 29.700 -0.030 0.000 1.144 156 E HN 0.653 nan 8.360 nan 0.000 0.397 157 A N 4.607 127.410 122.820 -0.027 0.000 2.357 157 A HA 0.492 4.812 4.320 -0.000 0.000 0.295 157 A C -0.930 176.639 177.584 -0.025 0.000 1.121 157 A CA -0.619 51.397 52.037 -0.034 0.000 0.742 157 A CB 0.405 19.385 19.000 -0.034 0.000 1.181 157 A HN 0.546 nan 8.150 nan 0.000 0.454 158 I N 3.669 124.220 120.570 -0.032 0.000 2.330 158 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 158 I C -2.321 173.776 176.117 -0.034 0.000 1.001 158 I CA -2.169 59.120 61.300 -0.020 0.000 1.193 158 I CB 1.953 39.949 38.000 -0.007 0.000 1.345 158 I HN 0.366 nan 8.210 nan 0.000 0.461 159 P HA -0.030 nan 4.420 nan 0.000 0.263 159 P C 0.027 177.310 177.300 -0.028 0.000 1.195 159 P CA 0.051 63.141 63.100 -0.016 0.000 0.762 159 P CB 0.858 32.561 31.700 0.005 0.000 0.799 160 L N 5.323 126.510 121.223 -0.060 0.000 2.356 160 L HA 0.363 4.703 4.340 -0.000 0.000 0.193 160 L C 0.197 177.048 176.870 -0.031 0.000 1.087 160 L CA 1.416 56.203 54.840 -0.087 0.000 0.817 160 L CB -0.215 41.695 42.059 -0.248 0.000 1.035 160 L HN 0.354 nan 8.230 nan 0.000 0.482 161 L N -5.023 116.197 121.223 -0.005 0.000 2.838 161 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 161 L C -0.866 176.068 176.870 0.106 0.000 1.040 161 L CA -0.565 54.313 54.840 0.063 0.000 0.906 161 L CB 1.239 43.358 42.059 0.099 0.000 1.501 161 L HN -0.299 nan 8.230 nan 0.000 0.407 162 T N 0.704 115.321 114.554 0.104 0.000 2.770 162 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 162 T C -0.689 174.072 174.700 0.101 0.000 0.997 162 T CA -0.155 62.004 62.100 0.099 0.000 0.949 162 T CB 0.738 69.639 68.868 0.054 0.000 0.941 162 T HN 0.731 nan 8.240 nan 0.000 0.457 163 E N 3.184 123.464 120.200 0.134 0.000 2.092 163 E HA 0.403 4.753 4.350 -0.000 0.000 0.271 163 E C -0.492 176.095 176.600 -0.021 0.000 0.919 163 E CA -0.699 55.750 56.400 0.082 0.000 0.760 163 E CB 0.602 30.415 29.700 0.189 0.000 1.106 163 E HN 0.613 nan 8.360 nan 0.000 0.408 164 S N 4.944 120.610 115.700 -0.055 0.000 2.451 164 S HA 0.410 4.880 4.470 -0.000 0.000 0.301 164 S C 0.188 174.725 174.600 -0.106 0.000 1.116 164 S CA -0.944 57.203 58.200 -0.090 0.000 1.093 164 S CB 0.896 64.052 63.200 -0.073 0.000 1.017 164 S HN 0.542 nan 8.310 nan 0.000 0.482 165 L N 2.578 123.728 121.223 -0.123 0.000 2.485 165 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 165 L C 0.678 177.491 176.870 -0.096 0.000 1.207 165 L CA -0.041 54.731 54.840 -0.114 0.000 0.855 165 L CB 0.272 42.263 42.059 -0.114 0.000 1.114 165 L HN 0.982 nan 8.230 nan 0.000 0.485 166 A N 3.066 125.830 122.820 -0.094 0.000 2.532 166 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 166 A C -1.273 176.257 177.584 -0.089 0.000 1.143 166 A CA -0.665 51.321 52.037 -0.086 0.000 0.728 166 A CB 1.481 20.430 19.000 -0.085 0.000 1.317 166 A HN 0.507 nan 8.150 nan 0.000 0.414 167 L N 1.505 122.673 121.223 -0.092 0.000 2.283 167 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 167 L C -0.708 176.085 176.870 -0.127 0.000 1.073 167 L CA 0.106 54.880 54.840 -0.109 0.000 0.822 167 L CB 0.744 42.730 42.059 -0.123 0.000 1.186 167 L HN 0.374 nan 8.230 nan 0.000 0.436 168 V N 6.542 126.385 119.914 -0.119 0.000 2.383 168 V HA 0.585 4.705 4.120 -0.000 0.000 0.275 168 V C 0.056 176.065 176.094 -0.140 0.000 1.036 168 V CA -0.223 62.007 62.300 -0.116 0.000 0.889 168 V CB 1.286 33.054 31.823 -0.093 0.000 0.985 168 V HN 0.656 nan 8.190 nan 0.000 0.459 169 V N 2.415 122.230 119.914 -0.165 0.000 3.160 169 V HA 1.036 5.156 4.120 -0.000 0.000 0.310 169 V C 0.025 176.034 176.094 -0.141 0.000 1.181 169 V CA -0.840 61.351 62.300 -0.183 0.000 1.047 169 V CB 1.840 33.414 31.823 -0.416 0.000 1.068 169 V HN 0.969 nan 8.190 nan 0.000 0.441 170 A N 1.141 123.856 122.820 -0.174 0.000 2.287 170 A HA 0.491 4.811 4.320 -0.000 0.000 0.273 170 A C 1.064 178.488 177.584 -0.266 0.000 1.091 170 A CA 0.085 51.964 52.037 -0.263 0.000 0.817 170 A CB 0.581 19.264 19.000 -0.529 0.000 1.069 170 A HN 1.194 nan 8.150 nan 0.000 0.492 171 Q N 0.706 120.412 119.800 -0.156 0.000 2.291 171 Q HA -0.204 4.135 4.340 -0.000 0.000 0.206 171 Q C 0.935 176.921 176.000 -0.024 0.000 0.976 171 Q CA 1.794 57.566 55.803 -0.052 0.000 0.875 171 Q CB -0.472 28.280 28.738 0.023 0.000 0.927 171 Q HN 0.962 nan 8.270 nan 0.000 0.450 172 H N -1.367 117.739 119.070 0.061 0.000 2.539 172 H HA 0.125 4.680 4.556 -0.001 0.000 0.269 172 H C 0.117 175.490 175.328 0.075 0.000 0.980 172 H CA -0.307 55.772 56.048 0.052 0.000 1.152 172 H CB -0.308 29.471 29.762 0.028 0.000 1.407 172 H HN 0.214 nan 8.280 nan 0.000 0.564 173 H N 4.152 123.092 119.070 -0.218 0.000 2.764 173 H HA 0.053 4.609 4.556 -0.000 0.000 0.341 173 H C -1.390 173.933 175.328 -0.008 0.000 1.072 173 H CA -1.901 54.092 56.048 -0.091 0.000 1.444 173 H CB 1.781 31.465 29.762 -0.130 0.000 1.458 173 H HN 0.118 nan 8.280 nan 0.000 0.572 174 P HA -0.137 nan 4.420 nan 0.000 0.220 174 P C 1.324 178.796 177.300 0.286 0.000 1.144 174 P CA 0.975 64.150 63.100 0.124 0.000 0.800 174 P CB 0.389 32.089 31.700 0.000 0.000 0.772 175 L N -1.425 120.131 121.223 0.556 0.000 2.529 175 L HA 0.189 4.529 4.340 -0.000 0.000 0.223 175 L C 2.575 179.572 176.870 0.211 0.000 1.113 175 L CA 0.455 55.499 54.840 0.340 0.000 0.861 175 L CB -0.722 41.432 42.059 0.160 0.000 1.012 175 L HN -0.118 nan 8.230 nan 0.000 0.461 176 A N 0.133 123.025 122.820 0.120 0.000 2.042 176 A HA -0.233 4.086 4.320 -0.000 0.000 0.222 176 A C 2.366 179.955 177.584 0.008 0.000 1.167 176 A CA 1.931 53.982 52.037 0.023 0.000 0.649 176 A CB -0.799 18.208 19.000 0.012 0.000 0.809 176 A HN 0.238 nan 8.150 nan 0.000 0.457 177 V N -0.214 119.687 119.914 -0.021 0.000 2.720 177 V HA -0.128 3.991 4.120 -0.000 0.000 0.256 177 V C 0.901 176.857 176.094 -0.230 0.000 1.082 177 V CA 1.482 63.692 62.300 -0.151 0.000 1.101 177 V CB -0.907 30.766 31.823 -0.250 0.000 0.693 177 V HN 0.737 nan 8.190 nan 0.000 0.479 178 H N -0.810 118.257 119.070 -0.006 0.000 2.496 178 H HA 0.453 5.008 4.556 -0.000 0.000 0.342 178 H C 0.712 176.026 175.328 -0.024 0.000 1.170 178 H CA -0.252 55.789 56.048 -0.012 0.000 1.274 178 H CB 1.234 30.989 29.762 -0.012 0.000 1.538 178 H HN 0.040 nan 8.280 nan 0.000 0.542 179 E N -0.100 120.168 120.200 0.113 0.000 2.251 179 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 179 E C -0.199 176.422 176.600 0.035 0.000 0.964 179 E CA 0.295 56.723 56.400 0.046 0.000 0.868 179 E CB 0.734 30.450 29.700 0.026 0.000 0.828 179 E HN 0.513 nan 8.360 nan 0.000 0.481 180 Q N 0.234 120.065 119.800 0.053 0.000 2.315 180 Q HA 0.487 4.827 4.340 -0.000 0.000 0.273 180 Q C -1.481 174.498 176.000 -0.033 0.000 1.053 180 Q CA -0.753 55.053 55.803 0.004 0.000 0.817 180 Q CB 2.013 30.750 28.738 -0.000 0.000 1.326 180 Q HN 0.028 nan 8.270 nan 0.000 0.423 181 V N -0.418 119.451 119.914 -0.076 0.000 3.141 181 V HA 0.984 5.104 4.120 -0.000 0.000 0.312 181 V C -0.351 175.691 176.094 -0.086 0.000 1.157 181 V CA -0.699 61.521 62.300 -0.134 0.000 1.041 181 V CB 1.336 33.044 31.823 -0.191 0.000 1.071 181 V HN 0.919 nan 8.190 nan 0.000 0.441 182 A N 1.070 123.839 122.820 -0.086 0.000 2.462 182 A HA 0.484 4.804 4.320 -0.000 0.000 0.243 182 A C 0.841 178.398 177.584 -0.045 0.000 1.076 182 A CA 0.050 52.054 52.037 -0.055 0.000 0.773 182 A CB 0.179 19.150 19.000 -0.050 0.000 1.010 182 A HN 1.463 nan 8.150 nan 0.000 0.493 183 L N 2.978 124.182 121.223 -0.033 0.000 2.265 183 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 183 L C 2.579 179.440 176.870 -0.015 0.000 1.117 183 L CA 2.664 57.489 54.840 -0.026 0.000 0.782 183 L CB -0.617 41.430 42.059 -0.021 0.000 0.914 183 L HN 0.872 nan 8.230 nan 0.000 0.441 184 S N -1.410 114.283 115.700 -0.013 0.000 2.442 184 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 184 S C 2.013 176.626 174.600 0.021 0.000 1.007 184 S CA 0.436 58.637 58.200 0.003 0.000 0.965 184 S CB -0.601 62.591 63.200 -0.013 0.000 0.773 184 S HN 0.465 nan 8.310 nan 0.000 0.504 185 R N 1.121 121.621 120.500 0.000 0.000 2.241 185 R HA 0.118 4.457 4.340 -0.000 0.000 0.224 185 R C 2.011 178.336 176.300 0.041 0.000 1.101 185 R CA 0.731 56.837 56.100 0.011 0.000 0.995 185 R CB -0.909 29.376 30.300 -0.025 0.000 0.870 185 R HN 0.517 nan 8.270 nan 0.000 0.463 186 L N -0.172 121.071 121.223 0.032 0.000 2.265 186 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 186 L C 2.586 179.487 176.870 0.053 0.000 1.117 186 L CA 0.931 55.787 54.840 0.027 0.000 0.782 186 L CB -0.726 41.331 42.059 -0.002 0.000 0.914 186 L HN 0.272 nan 8.230 nan 0.000 0.441 187 H N 0.870 119.939 119.070 -0.001 0.000 2.422 187 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 187 H C 1.128 176.467 175.328 0.018 0.000 1.098 187 H CA 1.611 57.667 56.048 0.013 0.000 1.315 187 H CB 0.274 30.045 29.762 0.015 0.000 1.382 187 H HN 0.378 nan 8.280 nan 0.000 0.523 188 D N 0.623 121.134 120.400 0.186 0.000 2.339 188 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 188 D C 0.097 176.438 176.300 0.068 0.000 1.050 188 D CA 0.142 54.221 54.000 0.132 0.000 0.856 188 D CB 0.383 41.253 40.800 0.117 0.000 0.922 188 D HN 0.305 nan 8.370 nan 0.000 0.518 189 E N 1.378 121.610 120.200 0.054 0.000 2.289 189 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 189 E C 0.115 176.730 176.600 0.026 0.000 1.032 189 E CA -0.035 56.398 56.400 0.055 0.000 0.854 189 E CB 1.337 31.069 29.700 0.053 0.000 1.046 189 E HN 0.002 nan 8.360 nan 0.000 0.409 190 K N 3.644 124.064 120.400 0.033 0.000 2.262 190 K HA 0.334 4.654 4.320 -0.000 0.000 0.282 190 K C -0.051 176.561 176.600 0.020 0.000 1.066 190 K CA -0.275 56.021 56.287 0.015 0.000 0.901 190 K CB 0.682 33.189 32.500 0.012 0.000 1.089 190 K HN 0.263 nan 8.250 nan 0.000 0.476 191 L N 2.334 123.560 121.223 0.005 0.000 2.352 191 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 191 L C -0.216 176.650 176.870 -0.007 0.000 1.034 191 L CA -1.311 53.529 54.840 -0.001 0.000 0.806 191 L CB 1.540 43.592 42.059 -0.012 0.000 1.244 191 L HN 0.192 nan 8.230 nan 0.000 0.447 192 V N 3.312 123.216 119.914 -0.016 0.000 2.376 192 V HA 0.485 4.604 4.120 -0.000 0.000 0.287 192 V C -0.067 176.001 176.094 -0.042 0.000 1.015 192 V CA -0.298 61.988 62.300 -0.024 0.000 0.834 192 V CB 1.536 33.344 31.823 -0.024 0.000 1.001 192 V HN 0.495 nan 8.190 nan 0.000 0.428 193 L N 4.258 125.455 121.223 -0.043 0.000 2.301 193 L HA 0.632 4.971 4.340 -0.000 0.000 0.264 193 L C -0.359 176.459 176.870 -0.087 0.000 1.016 193 L CA -0.957 53.847 54.840 -0.061 0.000 0.821 193 L CB 2.217 44.255 42.059 -0.035 0.000 1.346 193 L HN 0.373 nan 8.230 nan 0.000 0.429 194 L N 0.611 121.750 121.223 -0.141 0.000 2.452 194 L HA 0.179 4.519 4.340 -0.000 0.000 0.267 194 L C 0.646 177.497 176.870 -0.032 0.000 1.188 194 L CA -0.056 54.636 54.840 -0.247 0.000 0.821 194 L CB 1.147 42.928 42.059 -0.463 0.000 1.102 194 L HN 0.745 nan 8.230 nan 0.000 0.470 195 S N 1.120 116.879 115.700 0.099 0.000 2.614 195 S HA 0.291 4.760 4.470 -0.000 0.000 0.265 195 S C 1.154 175.908 174.600 0.257 0.000 1.303 195 S CA -0.290 58.020 58.200 0.183 0.000 1.000 195 S CB 1.432 64.750 63.200 0.197 0.000 0.935 195 S HN 0.716 nan 8.310 nan 0.000 0.551 196 A N 1.189 124.101 122.820 0.153 0.000 2.009 196 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 196 A C 1.974 179.634 177.584 0.126 0.000 1.175 196 A CA 2.125 54.236 52.037 0.123 0.000 0.651 196 A CB -1.315 17.730 19.000 0.075 0.000 0.815 196 A HN 0.985 nan 8.150 nan 0.000 0.459 197 E N -1.007 119.263 120.200 0.117 0.000 2.108 197 E HA -0.207 4.143 4.350 -0.000 0.000 0.203 197 E C -0.240 176.293 176.600 -0.111 0.000 1.022 197 E CA 0.936 57.312 56.400 -0.040 0.000 0.823 197 E CB -0.439 29.173 29.700 -0.146 0.000 0.744 197 E HN 0.685 nan 8.360 nan 0.000 0.456 198 F N 0.063 120.031 119.950 0.030 0.000 2.443 198 F HA 0.206 4.731 4.527 -0.002 0.000 0.353 198 F C 1.381 177.199 175.800 0.030 0.000 1.101 198 F CA -0.069 57.951 58.000 0.034 0.000 1.226 198 F CB 0.754 39.772 39.000 0.029 0.000 1.140 198 F HN -0.096 nan 8.300 nan 0.000 0.557 199 A N 2.223 125.153 122.820 0.183 0.000 1.908 199 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 199 A C 2.199 179.837 177.584 0.091 0.000 1.181 199 A CA 2.305 54.411 52.037 0.115 0.000 0.627 199 A CB -1.122 17.944 19.000 0.110 0.000 0.818 199 A HN 0.816 nan 8.150 nan 0.000 0.445 200 T N -0.519 114.101 114.554 0.110 0.000 2.684 200 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 200 T C 2.128 176.854 174.700 0.043 0.000 1.036 200 T CA 1.839 63.956 62.100 0.027 0.000 1.148 200 T CB -0.263 68.613 68.868 0.013 0.000 0.863 200 T HN 0.531 nan 8.240 nan 0.000 0.436 201 R N 1.646 122.199 120.500 0.088 0.000 2.083 201 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 201 R C 2.268 178.616 176.300 0.079 0.000 1.137 201 R CA 2.202 58.346 56.100 0.072 0.000 0.951 201 R CB -0.866 29.495 30.300 0.102 0.000 0.851 201 R HN 0.618 nan 8.270 nan 0.000 0.434 202 E N -0.272 119.983 120.200 0.092 0.000 2.065 202 E HA -0.293 4.057 4.350 -0.000 0.000 0.201 202 E C 1.721 178.385 176.600 0.106 0.000 1.016 202 E CA 1.643 58.095 56.400 0.086 0.000 0.818 202 E CB -0.084 29.660 29.700 0.072 0.000 0.749 202 E HN 0.416 nan 8.360 nan 0.000 0.453 203 Q N 0.108 119.967 119.800 0.099 0.000 2.084 203 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 203 Q C 2.410 178.552 176.000 0.236 0.000 0.978 203 Q CA 1.012 56.918 55.803 0.172 0.000 0.844 203 Q CB -0.256 28.520 28.738 0.064 0.000 0.898 203 Q HN 0.456 nan 8.270 nan 0.000 0.426 204 I N 1.702 122.342 120.570 0.117 0.000 2.091 204 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 204 I C 1.820 177.995 176.117 0.097 0.000 1.061 204 I CA 1.534 62.887 61.300 0.088 0.000 1.317 204 I CB -1.374 36.645 38.000 0.032 0.000 1.031 204 I HN 0.183 nan 8.210 nan 0.000 0.401 205 D N -0.461 119.987 120.400 0.081 0.000 2.158 205 D HA -0.231 4.408 4.640 -0.000 0.000 0.197 205 D C 2.139 178.464 176.300 0.042 0.000 0.995 205 D CA 1.258 55.290 54.000 0.053 0.000 0.846 205 D CB -0.478 40.357 40.800 0.057 0.000 0.941 205 D HN 0.475 nan 8.370 nan 0.000 0.456 206 H N -0.223 118.837 119.070 -0.017 0.000 2.276 206 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 206 H C 1.795 176.993 175.328 -0.216 0.000 1.073 206 H CA 1.378 57.350 56.048 -0.126 0.000 1.311 206 H CB -0.321 29.334 29.762 -0.178 0.000 1.379 206 H HN 0.194 nan 8.280 nan 0.000 0.494 207 Y N -0.041 120.299 120.300 0.066 0.000 2.439 207 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 207 Y C 3.193 179.036 175.900 -0.095 0.000 1.130 207 Y CA 0.735 58.827 58.100 -0.013 0.000 1.254 207 Y CB -0.405 38.088 38.460 0.056 0.000 1.000 207 Y HN 0.266 nan 8.280 nan 0.000 0.554 208 C N -0.455 118.846 119.300 0.003 0.000 2.462 208 C HA -0.163 4.296 4.460 -0.000 0.000 0.278 208 C C 2.778 177.639 174.990 -0.214 0.000 1.253 208 C CA 1.458 60.421 59.018 -0.092 0.000 1.713 208 C CB -0.718 26.964 27.740 -0.097 0.000 2.049 208 C HN 0.564 nan 8.230 nan 0.000 0.477 209 E N 1.454 121.520 120.200 -0.222 0.000 2.085 209 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 209 E C 2.140 178.622 176.600 -0.197 0.000 0.994 209 E CA 1.663 57.935 56.400 -0.215 0.000 0.801 209 E CB -0.352 29.274 29.700 -0.123 0.000 0.743 209 E HN 0.537 nan 8.360 nan 0.000 0.453 210 K N -0.715 119.525 120.400 -0.266 0.000 2.211 210 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 210 K C 1.478 178.010 176.600 -0.114 0.000 1.047 210 K CA 1.300 57.442 56.287 -0.242 0.000 0.935 210 K CB -0.152 32.125 32.500 -0.371 0.000 0.728 210 K HN 0.219 nan 8.250 nan 0.000 0.452 211 A N -0.425 122.339 122.820 -0.093 0.000 2.348 211 A HA 0.279 4.599 4.320 -0.000 0.000 0.224 211 A C 1.150 178.696 177.584 -0.064 0.000 1.227 211 A CA 0.626 52.633 52.037 -0.050 0.000 0.885 211 A CB 0.196 19.183 19.000 -0.022 0.000 0.933 211 A HN 0.467 nan 8.150 nan 0.000 0.506 212 G N -0.833 107.900 108.800 -0.111 0.000 2.141 212 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 212 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 212 G C -0.031 174.745 174.900 -0.207 0.000 0.982 212 G CA 0.261 45.319 45.100 -0.069 0.000 0.662 212 G HN 0.452 nan 8.290 nan 0.000 0.527 213 L N 1.029 122.032 121.223 -0.365 0.000 2.289 213 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 213 L C 0.357 176.842 176.870 -0.641 0.000 1.049 213 L CA -0.893 53.758 54.840 -0.316 0.000 0.804 213 L CB 1.062 43.035 42.059 -0.144 0.000 1.195 213 L HN 0.157 nan 8.230 nan 0.000 0.428 214 H N 2.530 121.583 119.070 -0.028 0.000 2.535 214 H HA 0.241 4.797 4.556 -0.000 0.000 0.232 214 H C -2.214 173.040 175.328 -0.122 0.000 1.405 214 H CA -1.405 54.605 56.048 -0.063 0.000 1.224 214 H CB 0.203 29.931 29.762 -0.056 0.000 1.763 214 H HN 0.475 nan 8.280 nan 0.000 0.529 215 P HA -0.008 nan 4.420 nan 0.000 0.270 215 P C 0.103 177.371 177.300 -0.052 0.000 1.223 215 P CA -0.166 62.884 63.100 -0.084 0.000 0.785 215 P CB 1.647 33.316 31.700 -0.052 0.000 0.923 216 Q N 0.564 120.328 119.800 -0.059 0.000 2.279 216 Q HA 0.297 4.637 4.340 -0.000 0.000 0.256 216 Q C -0.975 175.014 176.000 -0.018 0.000 0.937 216 Q CA -0.575 55.207 55.803 -0.035 0.000 0.933 216 Q CB 0.676 29.390 28.738 -0.039 0.000 1.189 216 Q HN 0.195 nan 8.270 nan 0.000 0.417 217 V N 6.426 126.334 119.914 -0.010 0.000 2.288 217 V HA 0.053 4.173 4.120 -0.000 0.000 0.266 217 V C 1.003 177.095 176.094 -0.003 0.000 1.048 217 V CA -0.213 62.084 62.300 -0.006 0.000 0.842 217 V CB 0.657 32.479 31.823 -0.001 0.000 1.064 217 V HN 0.835 nan 8.190 nan 0.000 0.472 218 V N 3.138 123.050 119.914 -0.003 0.000 2.951 218 V HA 0.271 4.391 4.120 -0.000 0.000 0.255 218 V C 0.651 176.745 176.094 0.000 0.000 1.088 218 V CA 0.978 63.278 62.300 -0.001 0.000 1.109 218 V CB -0.148 31.675 31.823 0.001 0.000 0.724 218 V HN 0.527 nan 8.190 nan 0.000 0.471 219 I N 0.436 121.006 120.570 -0.002 0.000 2.607 219 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 219 I C -0.720 175.393 176.117 -0.007 0.000 1.129 219 I CA -0.637 60.662 61.300 -0.002 0.000 1.042 219 I CB 1.870 39.868 38.000 -0.004 0.000 1.242 219 I HN 0.246 nan 8.210 nan 0.000 0.421 220 E N 3.341 123.540 120.200 -0.002 0.000 2.222 220 E HA 0.841 5.191 4.350 -0.000 0.000 0.267 220 E C -1.050 175.549 176.600 -0.002 0.000 0.884 220 E CA -0.763 55.635 56.400 -0.002 0.000 0.764 220 E CB 3.235 32.944 29.700 0.015 0.000 1.169 220 E HN 0.773 nan 8.360 nan 0.000 0.413 221 A N 2.264 125.072 122.820 -0.019 0.000 2.556 221 A HA 0.361 4.681 4.320 -0.000 0.000 0.294 221 A C -0.555 177.020 177.584 -0.015 0.000 1.091 221 A CA -0.906 51.124 52.037 -0.012 0.000 0.704 221 A CB 1.045 20.025 19.000 -0.033 0.000 1.300 221 A HN 0.700 nan 8.150 nan 0.000 0.406 222 N N 0.225 118.967 118.700 0.069 0.000 2.376 222 N HA 0.139 4.879 4.740 -0.000 0.000 0.249 222 N C -0.497 175.122 175.510 0.183 0.000 1.140 222 N CA 0.487 53.684 53.050 0.244 0.000 0.870 222 N CB 0.387 39.070 38.487 0.327 0.000 1.124 222 N HN 0.861 nan 8.380 nan 0.000 0.505 223 S N -1.026 114.636 115.700 -0.063 0.000 2.603 223 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 223 S C 0.531 175.049 174.600 -0.137 0.000 1.168 223 S CA -0.777 57.397 58.200 -0.043 0.000 0.963 223 S CB 0.549 63.772 63.200 0.037 0.000 1.078 223 S HN -0.104 nan 8.310 nan 0.000 0.477 224 I N 3.425 123.906 120.570 -0.148 0.000 2.194 224 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 224 I C 2.944 179.019 176.117 -0.071 0.000 1.093 224 I CA 2.366 63.593 61.300 -0.122 0.000 1.355 224 I CB -0.641 37.327 38.000 -0.053 0.000 1.046 224 I HN 0.969 nan 8.210 nan 0.000 0.413 225 S N 0.682 116.365 115.700 -0.027 0.000 2.383 225 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 225 S C 2.257 176.832 174.600 -0.042 0.000 1.030 225 S CA 1.048 59.233 58.200 -0.024 0.000 1.002 225 S CB -0.821 62.389 63.200 0.016 0.000 0.829 225 S HN 0.392 nan 8.310 nan 0.000 0.467 226 A N 1.417 124.216 122.820 -0.035 0.000 1.902 226 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 226 A C 2.444 179.999 177.584 -0.049 0.000 1.181 226 A CA 1.612 53.630 52.037 -0.032 0.000 0.623 226 A CB -1.155 17.832 19.000 -0.021 0.000 0.818 226 A HN 0.488 nan 8.150 nan 0.000 0.443 227 V N 0.447 120.318 119.914 -0.072 0.000 2.255 227 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 227 V C 2.587 178.635 176.094 -0.077 0.000 1.051 227 V CA 2.034 64.287 62.300 -0.078 0.000 1.018 227 V CB -0.856 30.902 31.823 -0.108 0.000 0.641 227 V HN 0.575 nan 8.190 nan 0.000 0.445 228 L N -0.290 120.873 121.223 -0.100 0.000 2.012 228 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 228 L C 2.686 179.492 176.870 -0.107 0.000 1.073 228 L CA 1.926 56.684 54.840 -0.137 0.000 0.748 228 L CB -0.729 41.191 42.059 -0.232 0.000 0.891 228 L HN 0.372 nan 8.230 nan 0.000 0.431 229 E N 0.876 121.029 120.200 -0.079 0.000 2.058 229 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 229 E C 2.200 178.789 176.600 -0.020 0.000 0.997 229 E CA 1.460 57.834 56.400 -0.043 0.000 0.801 229 E CB -0.305 29.381 29.700 -0.025 0.000 0.746 229 E HN 0.377 nan 8.360 nan 0.000 0.450 230 L N -0.391 120.820 121.223 -0.020 0.000 2.093 230 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 230 L C 2.273 179.149 176.870 0.009 0.000 1.085 230 L CA 0.477 55.315 54.840 -0.004 0.000 0.755 230 L CB -0.312 41.741 42.059 -0.009 0.000 0.904 230 L HN 0.178 nan 8.230 nan 0.000 0.435 231 I N -0.253 120.312 120.570 -0.009 0.000 2.315 231 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 231 I C 2.740 178.871 176.117 0.024 0.000 1.117 231 I CA 1.283 62.583 61.300 -0.000 0.000 1.404 231 I CB -0.422 37.555 38.000 -0.037 0.000 1.071 231 I HN 0.119 nan 8.210 nan 0.000 0.419 232 R N 0.454 120.965 120.500 0.018 0.000 2.096 232 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 232 R C 1.991 178.387 176.300 0.159 0.000 1.127 232 R CA 1.322 57.461 56.100 0.065 0.000 0.968 232 R CB -0.025 30.294 30.300 0.031 0.000 0.861 232 R HN 0.266 nan 8.270 nan 0.000 0.440 233 R N -0.354 120.207 120.500 0.102 0.000 2.317 233 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 233 R C 0.457 176.817 176.300 0.100 0.000 0.914 233 R CA 0.737 56.889 56.100 0.087 0.000 1.060 233 R CB 0.757 31.080 30.300 0.038 0.000 1.015 233 R HN 0.304 nan 8.270 nan 0.000 0.498 234 T N -4.253 110.393 114.554 0.154 0.000 2.676 234 T HA 0.328 4.678 4.350 -0.000 0.000 0.269 234 T C 0.477 175.327 174.700 0.250 0.000 0.952 234 T CA -0.769 61.418 62.100 0.145 0.000 1.040 234 T CB 1.767 70.679 68.868 0.074 0.000 1.352 234 T HN -0.197 nan 8.240 nan 0.000 0.554 235 S N -0.035 115.749 115.700 0.141 0.000 2.664 235 S HA 0.402 4.872 4.470 -0.000 0.000 0.245 235 S C 0.281 174.913 174.600 0.054 0.000 1.019 235 S CA -0.582 57.670 58.200 0.087 0.000 0.996 235 S CB -0.621 62.590 63.200 0.018 0.000 0.878 235 S HN 0.455 nan 8.310 nan 0.000 0.493 236 L N 1.639 122.920 121.223 0.096 0.000 2.488 236 L HA 0.582 4.922 4.340 -0.000 0.000 0.249 236 L C 0.711 177.670 176.870 0.148 0.000 1.151 236 L CA -0.419 54.480 54.840 0.098 0.000 0.806 236 L CB 0.775 42.864 42.059 0.050 0.000 1.261 236 L HN 0.266 nan 8.230 nan 0.000 0.484 237 S N -1.773 113.981 115.700 0.090 0.000 2.697 237 S HA 0.770 5.240 4.470 -0.000 0.000 0.289 237 S C -0.682 173.908 174.600 -0.017 0.000 1.149 237 S CA -0.663 57.549 58.200 0.019 0.000 0.850 237 S CB 2.233 65.424 63.200 -0.014 0.000 1.151 237 S HN 0.646 nan 8.310 nan 0.000 0.491 238 T N -0.129 114.394 114.554 -0.051 0.000 2.816 238 T HA 0.592 4.942 4.350 -0.000 0.000 0.299 238 T C -2.026 172.633 174.700 -0.068 0.000 1.230 238 T CA -0.805 61.261 62.100 -0.056 0.000 1.007 238 T CB 1.092 69.921 68.868 -0.065 0.000 1.289 238 T HN 0.662 nan 8.240 nan 0.000 0.508 239 L N 3.565 124.748 121.223 -0.067 0.000 2.316 239 L HA 0.688 5.028 4.340 -0.000 0.000 0.280 239 L C -0.927 175.895 176.870 -0.080 0.000 1.006 239 L CA -0.605 54.192 54.840 -0.071 0.000 0.836 239 L CB 1.005 43.029 42.059 -0.059 0.000 1.221 239 L HN 0.456 nan 8.230 nan 0.000 0.418 240 L N 3.432 124.602 121.223 -0.088 0.000 2.479 240 L HA 0.609 4.949 4.340 -0.000 0.000 0.255 240 L C -2.598 174.206 176.870 -0.109 0.000 1.026 240 L CA -2.225 52.559 54.840 -0.093 0.000 0.842 240 L CB 2.405 44.413 42.059 -0.085 0.000 1.444 240 L HN 0.260 nan 8.230 nan 0.000 0.409 241 P HA 0.027 nan 4.420 nan 0.000 0.266 241 P C 0.094 177.279 177.300 -0.191 0.000 1.195 241 P CA 0.060 63.060 63.100 -0.166 0.000 0.768 241 P CB 0.837 32.414 31.700 -0.205 0.000 0.838 242 A N 4.270 126.989 122.820 -0.167 0.000 1.940 242 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 242 A C 2.174 179.650 177.584 -0.181 0.000 1.176 242 A CA 2.247 54.199 52.037 -0.142 0.000 0.631 242 A CB -1.697 17.241 19.000 -0.104 0.000 0.814 242 A HN 0.559 nan 8.150 nan 0.000 0.446 243 A N 0.191 122.828 122.820 -0.305 0.000 1.927 243 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 243 A C 2.067 179.477 177.584 -0.291 0.000 1.185 243 A CA 1.739 53.545 52.037 -0.385 0.000 0.639 243 A CB -0.756 17.744 19.000 -0.833 0.000 0.820 243 A HN 0.559 nan 8.150 nan 0.000 0.451 244 I N -0.422 119.964 120.570 -0.306 0.000 2.315 244 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 244 I C 2.816 178.987 176.117 0.091 0.000 1.125 244 I CA 1.097 62.386 61.300 -0.018 0.000 1.392 244 I CB -0.345 37.665 38.000 0.016 0.000 1.065 244 I HN 0.402 nan 8.210 nan 0.000 0.424 245 A N 0.511 123.337 122.820 0.011 0.000 2.014 245 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 245 A C 2.354 179.971 177.584 0.055 0.000 1.163 245 A CA 1.835 53.899 52.037 0.045 0.000 0.652 245 A CB -0.884 18.107 19.000 -0.015 0.000 0.808 245 A HN 0.516 nan 8.150 nan 0.000 0.449 246 T N -2.815 111.750 114.554 0.019 0.000 3.113 246 T HA -0.047 4.302 4.350 -0.000 0.000 0.263 246 T C 1.364 176.067 174.700 0.006 0.000 1.143 246 T CA 1.092 63.200 62.100 0.013 0.000 1.090 246 T CB -0.191 68.680 68.868 0.005 0.000 0.922 246 T HN 0.402 nan 8.240 nan 0.000 0.521 247 Q N 0.489 120.294 119.800 0.007 0.000 2.408 247 Q HA 0.168 4.507 4.340 -0.000 0.000 0.205 247 Q C 0.041 175.789 176.000 -0.419 0.000 0.919 247 Q CA 0.580 56.291 55.803 -0.154 0.000 0.932 247 Q CB 0.230 28.891 28.738 -0.129 0.000 1.058 247 Q HN 0.751 nan 8.270 nan 0.000 0.517 248 H N 0.150 119.233 119.070 0.021 0.000 2.667 248 H HA 0.186 4.741 4.556 -0.001 0.000 0.353 248 H C 0.087 175.421 175.328 0.010 0.000 1.072 248 H CA -0.555 55.504 56.048 0.017 0.000 1.214 248 H CB 1.916 31.688 29.762 0.016 0.000 1.600 248 H HN -0.054 nan 8.280 nan 0.000 0.527 249 D N 2.778 123.240 120.400 0.103 0.000 2.084 249 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 249 D C 2.075 178.414 176.300 0.064 0.000 0.985 249 D CA 1.332 55.371 54.000 0.064 0.000 0.826 249 D CB -0.162 40.666 40.800 0.047 0.000 0.978 249 D HN 0.831 nan 8.370 nan 0.000 0.456 250 G N 0.344 109.191 108.800 0.077 0.000 2.586 250 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.215 250 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.215 250 G C 0.825 175.742 174.900 0.027 0.000 1.128 250 G CA 0.228 45.363 45.100 0.059 0.000 0.774 250 G HN 0.153 nan 8.290 nan 0.000 0.543 251 L N -0.268 120.978 121.223 0.039 0.000 2.331 251 L HA 0.623 4.963 4.340 -0.000 0.000 0.275 251 L C -0.207 176.661 176.870 -0.004 0.000 1.022 251 L CA -1.118 53.723 54.840 0.002 0.000 0.812 251 L CB 2.152 44.215 42.059 0.006 0.000 1.257 251 L HN -0.080 nan 8.230 nan 0.000 0.435 252 K N 2.186 122.562 120.400 -0.039 0.000 2.443 252 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 252 K C -1.275 175.286 176.600 -0.065 0.000 0.933 252 K CA -0.303 55.959 56.287 -0.043 0.000 0.792 252 K CB 2.090 34.562 32.500 -0.047 0.000 1.185 252 K HN 0.578 nan 8.250 nan 0.000 0.425 253 A N 5.706 128.493 122.820 -0.055 0.000 2.260 253 A HA 0.596 4.916 4.320 -0.000 0.000 0.308 253 A C -0.554 176.992 177.584 -0.062 0.000 1.254 253 A CA -0.712 51.285 52.037 -0.068 0.000 0.874 253 A CB -0.145 18.815 19.000 -0.066 0.000 1.153 253 A HN 0.744 nan 8.150 nan 0.000 0.527 254 I N 2.449 122.973 120.570 -0.076 0.000 2.321 254 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 254 I C 0.441 176.523 176.117 -0.058 0.000 0.998 254 I CA -0.222 61.043 61.300 -0.060 0.000 1.227 254 I CB 1.670 39.624 38.000 -0.076 0.000 1.368 254 I HN 0.525 nan 8.210 nan 0.000 0.466 255 S N 6.888 122.563 115.700 -0.041 0.000 2.549 255 S HA 0.339 4.809 4.470 -0.000 0.000 0.283 255 S C -0.061 174.511 174.600 -0.047 0.000 1.320 255 S CA -0.407 57.768 58.200 -0.043 0.000 1.058 255 S CB 0.378 63.560 63.200 -0.030 0.000 0.882 255 S HN 0.327 nan 8.310 nan 0.000 0.498 256 L N 2.660 123.852 121.223 -0.051 0.000 2.275 256 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 256 L C 0.161 177.007 176.870 -0.041 0.000 1.046 256 L CA -0.600 54.210 54.840 -0.049 0.000 0.805 256 L CB 1.072 43.100 42.059 -0.052 0.000 1.193 256 L HN 0.660 nan 8.230 nan 0.000 0.426 257 A N 5.888 128.686 122.820 -0.037 0.000 2.310 257 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 257 A C -2.429 175.139 177.584 -0.025 0.000 1.231 257 A CA -1.371 50.648 52.037 -0.029 0.000 0.799 257 A CB 0.686 19.670 19.000 -0.027 0.000 1.162 257 A HN 0.424 nan 8.150 nan 0.000 0.486 258 P HA 0.400 nan 4.420 nan 0.000 0.277 258 P C -2.878 174.405 177.300 -0.028 0.000 1.271 258 P CA -1.573 61.516 63.100 -0.020 0.000 0.795 258 P CB -0.107 31.586 31.700 -0.011 0.000 1.101 259 P HA 0.061 nan 4.420 nan 0.000 0.271 259 P C 0.696 177.961 177.300 -0.060 0.000 1.216 259 P CA -0.171 62.896 63.100 -0.054 0.000 0.776 259 P CB 0.272 31.934 31.700 -0.063 0.000 0.881 260 L N 4.068 125.247 121.223 -0.073 0.000 2.102 260 L HA 0.296 4.635 4.340 -0.000 0.000 0.202 260 L C 0.190 176.952 176.870 -0.180 0.000 1.076 260 L CA 1.716 56.517 54.840 -0.065 0.000 0.761 260 L CB -0.414 41.618 42.059 -0.046 0.000 0.921 260 L HN 0.307 nan 8.230 nan 0.000 0.444 261 L N -0.221 120.860 121.223 -0.237 0.000 2.513 261 L HA 0.499 4.838 4.340 -0.000 0.000 0.261 261 L C -1.696 175.008 176.870 -0.277 0.000 0.945 261 L CA -0.303 54.295 54.840 -0.403 0.000 0.848 261 L CB 2.003 43.818 42.059 -0.408 0.000 1.334 261 L HN 0.178 nan 8.230 nan 0.000 0.407 262 E N 4.862 124.894 120.200 -0.281 0.000 2.244 262 E HA 0.515 4.865 4.350 -0.000 0.000 0.260 262 E C -1.186 175.315 176.600 -0.166 0.000 0.884 262 E CA -0.790 55.506 56.400 -0.173 0.000 0.777 262 E CB 2.168 31.800 29.700 -0.112 0.000 1.197 262 E HN 0.474 nan 8.360 nan 0.000 0.416 263 R N 1.131 121.546 120.500 -0.142 0.000 2.732 263 R HA 0.467 4.806 4.340 -0.000 0.000 0.278 263 R C -0.538 175.848 176.300 0.143 0.000 0.976 263 R CA -0.794 55.243 56.100 -0.105 0.000 0.963 263 R CB 2.007 32.005 30.300 -0.503 0.000 1.150 263 R HN 0.289 nan 8.270 nan 0.000 0.478 264 T N 1.802 116.497 114.554 0.235 0.000 2.762 264 T HA 0.290 4.640 4.350 -0.000 0.000 0.303 264 T C 0.062 174.972 174.700 0.349 0.000 0.977 264 T CA -0.393 61.850 62.100 0.239 0.000 0.961 264 T CB 1.045 69.989 68.868 0.126 0.000 0.944 264 T HN 0.630 nan 8.240 nan 0.000 0.481 265 A N 3.393 126.385 122.820 0.287 0.000 2.462 265 A HA 0.609 4.928 4.320 -0.000 0.000 0.243 265 A C 0.167 177.678 177.584 -0.121 0.000 1.076 265 A CA -0.386 51.660 52.037 0.016 0.000 0.773 265 A CB 0.405 19.464 19.000 0.098 0.000 1.010 265 A HN 0.714 nan 8.150 nan 0.000 0.493 266 V N 3.586 123.339 119.914 -0.269 0.000 3.049 266 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 266 V C -0.918 175.009 176.094 -0.278 0.000 1.148 266 V CA -0.855 61.322 62.300 -0.206 0.000 0.990 266 V CB 1.989 33.748 31.823 -0.107 0.000 1.039 266 V HN 0.808 nan 8.190 nan 0.000 0.430 267 L N 5.829 126.939 121.223 -0.188 0.000 2.289 267 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 267 L C -0.615 176.193 176.870 -0.104 0.000 1.049 267 L CA -0.357 54.391 54.840 -0.154 0.000 0.804 267 L CB 1.375 43.385 42.059 -0.082 0.000 1.195 267 L HN 0.464 nan 8.230 nan 0.000 0.428 268 L N 4.835 125.997 121.223 -0.102 0.000 2.334 268 L HA 0.720 5.060 4.340 -0.000 0.000 0.276 268 L C -0.262 176.575 176.870 -0.055 0.000 1.014 268 L CA -0.713 54.082 54.840 -0.075 0.000 0.815 268 L CB 1.744 43.754 42.059 -0.082 0.000 1.268 268 L HN 0.694 nan 8.230 nan 0.000 0.428 269 R N 1.528 122.003 120.500 -0.042 0.000 2.629 269 R HA 0.500 4.840 4.340 -0.000 0.000 0.266 269 R C -1.249 175.031 176.300 -0.033 0.000 1.051 269 R CA -1.065 55.016 56.100 -0.032 0.000 0.895 269 R CB 1.798 32.090 30.300 -0.013 0.000 1.246 269 R HN 0.569 nan 8.270 nan 0.000 0.459 270 R N 2.556 123.037 120.500 -0.033 0.000 2.347 270 R HA 0.187 4.527 4.340 -0.000 0.000 0.304 270 R C -0.561 175.707 176.300 -0.054 0.000 1.072 270 R CA -0.248 55.829 56.100 -0.039 0.000 0.980 270 R CB 0.811 31.090 30.300 -0.035 0.000 0.986 270 R HN 0.602 nan 8.270 nan 0.000 0.448 271 K N 2.848 123.209 120.400 -0.064 0.000 2.187 271 K HA 0.015 4.335 4.320 -0.000 0.000 0.247 271 K C 0.117 176.639 176.600 -0.130 0.000 1.019 271 K CA -0.335 55.894 56.287 -0.096 0.000 0.893 271 K CB 0.305 32.756 32.500 -0.083 0.000 1.025 271 K HN 0.743 nan 8.250 nan 0.000 0.500 272 N N 0.384 118.965 118.700 -0.198 0.000 2.708 272 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 272 N C -1.052 174.332 175.510 -0.210 0.000 1.017 272 N CA 1.044 53.951 53.050 -0.238 0.000 0.742 272 N CB -0.918 37.474 38.487 -0.158 0.000 0.943 272 N HN 0.479 nan 8.380 nan 0.000 0.539 273 S N -0.748 114.821 115.700 -0.218 0.000 2.677 273 S HA 0.419 4.889 4.470 -0.000 0.000 0.283 273 S C -0.799 173.794 174.600 -0.012 0.000 1.159 273 S CA -0.763 57.381 58.200 -0.093 0.000 1.001 273 S CB 0.745 63.923 63.200 -0.037 0.000 1.032 273 S HN 0.333 nan 8.310 nan 0.000 0.487 274 W N 4.036 125.320 121.300 -0.025 0.000 2.311 274 W HA 0.308 4.967 4.660 -0.001 0.000 0.310 274 W C 0.686 177.184 176.519 -0.034 0.000 1.274 274 W CA -0.756 56.572 57.345 -0.028 0.000 1.215 274 W CB 0.809 30.255 29.460 -0.023 0.000 1.227 274 W HN 0.576 nan 8.180 nan 0.000 0.523 275 Q N 1.718 121.791 119.800 0.455 0.000 2.306 275 Q HA 0.197 4.537 4.340 -0.000 0.000 0.241 275 Q C 0.629 176.634 176.000 0.009 0.000 0.948 275 Q CA -0.425 55.471 55.803 0.155 0.000 0.886 275 Q CB 0.955 29.771 28.738 0.130 0.000 1.227 275 Q HN 0.436 nan 8.270 nan 0.000 0.457 276 T N -1.934 112.609 114.554 -0.018 0.000 2.788 276 T HA 0.315 4.665 4.350 -0.000 0.000 0.287 276 T C 1.129 175.779 174.700 -0.083 0.000 1.007 276 T CA -0.239 61.827 62.100 -0.056 0.000 1.005 276 T CB 0.864 69.708 68.868 -0.039 0.000 1.012 276 T HN 0.666 nan 8.240 nan 0.000 0.530 277 A N 0.836 123.597 122.820 -0.098 0.000 1.933 277 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 277 A C 2.612 180.139 177.584 -0.095 0.000 1.175 277 A CA 1.782 53.750 52.037 -0.115 0.000 0.628 277 A CB -1.540 17.390 19.000 -0.116 0.000 0.814 277 A HN 1.175 nan 8.150 nan 0.000 0.444 278 A N 0.013 122.800 122.820 -0.055 0.000 1.858 278 A HA 0.126 4.445 4.320 -0.000 0.000 0.216 278 A C 2.546 180.153 177.584 0.037 0.000 1.190 278 A CA 2.251 54.310 52.037 0.038 0.000 0.617 278 A CB -1.166 17.885 19.000 0.085 0.000 0.827 278 A HN 1.118 nan 8.150 nan 0.000 0.443 279 A N -0.388 122.414 122.820 -0.030 0.000 1.908 279 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 279 A C 2.138 179.738 177.584 0.027 0.000 1.181 279 A CA 1.925 53.941 52.037 -0.036 0.000 0.627 279 A CB -0.441 18.532 19.000 -0.045 0.000 0.818 279 A HN 0.561 nan 8.150 nan 0.000 0.445 280 K N -0.556 119.830 120.400 -0.022 0.000 2.025 280 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 280 K C 2.346 178.901 176.600 -0.074 0.000 1.049 280 K CA 1.073 57.309 56.287 -0.086 0.000 0.933 280 K CB -0.320 32.087 32.500 -0.156 0.000 0.714 280 K HN 0.430 nan 8.250 nan 0.000 0.438 281 A N 0.946 123.769 122.820 0.004 0.000 1.972 281 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 281 A C 1.963 179.696 177.584 0.249 0.000 1.169 281 A CA 1.087 53.192 52.037 0.113 0.000 0.635 281 A CB -0.623 18.370 19.000 -0.012 0.000 0.810 281 A HN 0.314 nan 8.150 nan 0.000 0.446 282 F N 0.565 120.558 119.950 0.071 0.000 2.075 282 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 282 F C 2.019 177.830 175.800 0.019 0.000 1.113 282 F CA 1.774 59.751 58.000 -0.039 0.000 1.218 282 F CB -0.280 38.529 39.000 -0.318 0.000 0.984 282 F HN 0.137 nan 8.300 nan 0.000 0.472 283 L N -0.563 120.765 121.223 0.177 0.000 1.990 283 L HA -0.251 4.088 4.340 -0.000 0.000 0.213 283 L C 1.513 178.447 176.870 0.106 0.000 1.072 283 L CA 1.219 56.123 54.840 0.106 0.000 0.755 283 L CB -1.204 40.905 42.059 0.084 0.000 0.889 283 L HN 0.184 nan 8.230 nan 0.000 0.432 287 L N 0.827 122.079 121.223 0.047 0.000 2.093 287 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 287 L C 1.731 178.624 176.870 0.039 0.000 1.085 287 L CA 1.711 56.584 54.840 0.056 0.000 0.755 287 L CB -0.415 41.681 42.059 0.061 0.000 0.904 287 L HN 0.417 nan 8.230 nan 0.000 0.435 288 D N 0.020 120.428 120.400 0.014 0.000 2.218 288 D HA -0.205 4.435 4.640 -0.000 0.000 0.204 288 D C 2.048 178.354 176.300 0.010 0.000 0.976 288 D CA 1.108 55.106 54.000 -0.004 0.000 0.853 288 D CB 0.107 40.895 40.800 -0.020 0.000 0.939 288 D HN 0.261 nan 8.370 nan 0.000 0.481 289 K N 0.116 120.528 120.400 0.019 0.000 2.228 289 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 289 K C 1.343 178.001 176.600 0.096 0.000 1.051 289 K CA 0.493 56.793 56.287 0.021 0.000 0.960 289 K CB 0.196 32.660 32.500 -0.060 0.000 0.743 289 K HN 0.049 nan 8.250 nan 0.000 0.458 290 C N 1.156 120.537 119.300 0.135 0.000 2.673 290 C HA 0.408 4.868 4.460 -0.000 0.000 0.274 290 C C 0.767 175.810 174.990 0.088 0.000 1.276 290 C CA -0.769 58.340 59.018 0.152 0.000 1.701 290 C CB -0.941 26.893 27.740 0.156 0.000 1.836 290 C HN 0.393 nan 8.230 nan 0.000 0.596 291 A N 0.367 123.222 122.820 0.060 0.000 2.306 291 A HA 0.701 5.021 4.320 -0.000 0.000 0.314 291 A C -0.375 177.230 177.584 0.035 0.000 1.164 291 A CA -0.122 51.937 52.037 0.037 0.000 0.822 291 A CB 0.806 19.817 19.000 0.018 0.000 1.130 291 A HN 0.224 nan 8.150 nan 0.000 0.496 292 V N 0.000 119.931 119.914 0.029 0.000 2.409 292 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 292 V CA 0.000 62.315 62.300 0.025 0.000 1.235 292 V CB 0.000 31.842 31.823 0.031 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556