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 1fxl_1_A DATA FIRST_RESID 37 DATA SEQUENCE SKTNLIVNYL PQNMTQEEFR SLFGSIGEIE SCKLVRDKIT GQSLGYGFVN DATA SEQUENCE YIDPKDAEKA INTLNGLRLQ TKTIKVSYAR PSSASIRDAN LYVSGLPKTM DATA SEQUENCE TQKELEQLFS QYGRIITSRI LVDQVTGVSR GVGFIRFDKR IEAEEAIKGL DATA SEQUENCE NGQKPSGATE PITVKFA 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.331 174.600 -0.448 0.000 1.055 37 S CA 0.000 57.821 58.200 -0.632 0.000 1.107 37 S CB 0.000 62.897 63.200 -0.505 0.000 0.593 38 K N -1.092 119.125 120.400 -0.305 0.000 2.908 38 K HA 0.146 4.276 4.320 -0.316 0.000 0.290 38 K C 0.756 177.476 176.600 0.200 0.000 2.706 38 K CA 0.957 57.233 56.287 -0.018 0.000 1.454 38 K CB -0.443 32.054 32.500 -0.005 0.000 2.981 38 K HN 0.530 nan 8.250 nan 0.000 0.361 39 T N -1.207 113.471 114.554 0.207 0.000 2.959 39 T HA 0.255 4.415 4.350 -0.316 0.000 0.254 39 T C 0.287 175.164 174.700 0.295 0.000 1.003 39 T CA -0.129 62.127 62.100 0.260 0.000 0.950 39 T CB -0.004 68.977 68.868 0.187 0.000 1.090 39 T HN 0.129 nan 8.240 nan 0.000 0.503 40 N N 1.327 120.182 118.700 0.259 0.000 2.434 40 N HA 0.523 5.073 4.740 -0.316 0.000 0.272 40 N C -1.055 174.633 175.510 0.296 0.000 1.040 40 N CA -0.591 52.598 53.050 0.232 0.000 0.956 40 N CB 0.545 39.129 38.487 0.162 0.000 1.108 40 N HN 0.374 nan 8.380 nan 0.000 0.481 41 L N 2.684 124.051 121.223 0.240 0.000 2.333 41 L HA 0.608 4.758 4.340 -0.316 0.000 0.269 41 L C -0.222 176.744 176.870 0.161 0.000 1.010 41 L CA -1.094 53.847 54.840 0.168 0.000 0.818 41 L CB 2.001 44.113 42.059 0.088 0.000 1.306 41 L HN 0.436 nan 8.230 nan 0.000 0.430 42 I N 1.618 122.215 120.570 0.046 0.000 2.433 42 I HA 0.488 4.468 4.170 -0.316 0.000 0.292 42 I C -1.121 174.892 176.117 -0.174 0.000 1.001 42 I CA -0.634 60.538 61.300 -0.215 0.000 1.119 42 I CB 1.792 39.671 38.000 -0.202 0.000 1.289 42 I HN 0.229 nan 8.210 nan 0.000 0.438 43 V N 7.737 127.521 119.914 -0.217 0.000 2.384 43 V HA 0.481 4.411 4.120 -0.316 0.000 0.287 43 V C -0.123 175.909 176.094 -0.102 0.000 1.020 43 V CA -0.724 61.538 62.300 -0.062 0.000 0.850 43 V CB 1.205 33.057 31.823 0.050 0.000 0.987 43 V HN 0.706 nan 8.190 nan 0.000 0.436 44 N N 2.556 121.195 118.700 -0.102 0.000 2.483 44 N HA 0.492 5.042 4.740 -0.316 0.000 0.285 44 N C -0.558 174.851 175.510 -0.169 0.000 1.210 44 N CA -0.549 52.322 53.050 -0.299 0.000 0.931 44 N CB 1.249 39.360 38.487 -0.625 0.000 1.220 44 N HN 0.640 nan 8.380 nan 0.000 0.542 45 Y N -1.319 118.982 120.300 0.001 0.000 3.389 45 Y HA -0.196 4.158 4.550 -0.326 0.000 0.213 45 Y C -0.151 175.760 175.900 0.019 0.000 1.272 45 Y CA 0.009 58.110 58.100 0.001 0.000 1.444 45 Y CB -2.138 36.319 38.460 -0.005 0.000 1.445 45 Y HN 0.353 nan 8.280 nan 0.000 0.583 46 L N 3.247 124.511 121.223 0.068 0.000 2.371 46 L HA 0.380 4.531 4.340 -0.316 0.000 0.272 46 L C -1.511 175.384 176.870 0.042 0.000 1.124 46 L CA -1.924 52.950 54.840 0.058 0.000 0.816 46 L CB 0.872 42.912 42.059 -0.032 0.000 1.129 46 L HN -0.072 nan 8.230 nan 0.000 0.448 47 P HA -0.009 nan 4.420 nan 0.000 0.271 47 P C -0.282 177.023 177.300 0.007 0.000 1.218 47 P CA -0.360 62.760 63.100 0.035 0.000 0.780 47 P CB 1.085 32.809 31.700 0.041 0.000 0.901 48 Q N 2.719 122.520 119.800 0.003 0.000 2.234 48 Q HA -0.182 3.968 4.340 -0.316 0.000 0.206 48 Q C 1.679 177.672 176.000 -0.012 0.000 0.980 48 Q CA 1.925 57.721 55.803 -0.012 0.000 0.869 48 Q CB -0.527 28.207 28.738 -0.007 0.000 0.912 48 Q HN 0.497 nan 8.270 nan 0.000 0.436 49 N N -0.840 117.860 118.700 0.001 0.000 2.416 49 N HA -0.107 4.443 4.740 -0.316 0.000 0.177 49 N C 0.595 176.112 175.510 0.011 0.000 1.036 49 N CA 0.136 53.189 53.050 0.005 0.000 0.901 49 N CB -0.432 38.061 38.487 0.011 0.000 0.976 49 N HN 0.317 nan 8.380 nan 0.000 0.444 50 M N 2.019 121.629 119.600 0.017 0.000 2.246 50 M HA 0.022 4.312 4.480 -0.316 0.000 0.350 50 M C 0.127 176.440 176.300 0.022 0.000 1.406 50 M CA 0.246 55.569 55.300 0.037 0.000 1.089 50 M CB 0.751 33.391 32.600 0.067 0.000 1.782 50 M HN -0.019 nan 8.290 nan 0.000 0.457 51 T N 2.080 116.661 114.554 0.046 0.000 2.847 51 T HA 0.112 4.272 4.350 -0.316 0.000 0.279 51 T C 0.663 175.412 174.700 0.081 0.000 0.984 51 T CA -0.416 61.706 62.100 0.038 0.000 0.988 51 T CB 1.534 70.425 68.868 0.039 0.000 1.040 51 T HN 0.890 nan 8.240 nan 0.000 0.528 52 Q N 1.032 120.867 119.800 0.058 0.000 2.124 52 Q HA -0.108 4.043 4.340 -0.316 0.000 0.202 52 Q C 1.728 177.827 176.000 0.165 0.000 0.977 52 Q CA 2.179 58.046 55.803 0.108 0.000 0.850 52 Q CB -0.190 28.578 28.738 0.050 0.000 0.901 52 Q HN 0.779 nan 8.270 nan 0.000 0.429 53 E N 0.110 120.373 120.200 0.105 0.000 2.112 53 E HA -0.099 4.062 4.350 -0.316 0.000 0.190 53 E C 1.801 178.462 176.600 0.101 0.000 0.979 53 E CA 1.249 57.701 56.400 0.087 0.000 0.814 53 E CB -0.017 29.715 29.700 0.053 0.000 0.762 53 E HN 0.511 nan 8.360 nan 0.000 0.460 54 E N -0.370 119.900 120.200 0.117 0.000 2.150 54 E HA -0.134 4.026 4.350 -0.316 0.000 0.193 54 E C 1.524 178.237 176.600 0.189 0.000 0.985 54 E CA 0.488 56.958 56.400 0.118 0.000 0.814 54 E CB -0.096 29.666 29.700 0.103 0.000 0.752 54 E HN 0.180 nan 8.360 nan 0.000 0.466 55 F N 1.830 121.828 119.950 0.080 0.000 2.084 55 F HA -0.120 4.209 4.527 -0.331 0.000 0.296 55 F C 2.366 178.284 175.800 0.197 0.000 1.111 55 F CA 1.600 59.686 58.000 0.144 0.000 1.224 55 F CB -0.130 38.905 39.000 0.057 0.000 0.991 55 F HN -0.235 nan 8.300 nan 0.000 0.471 56 R N -0.428 120.101 120.500 0.049 0.000 2.120 56 R HA -0.135 4.015 4.340 -0.316 0.000 0.234 56 R C 2.453 178.742 176.300 -0.019 0.000 1.123 56 R CA 1.443 57.504 56.100 -0.065 0.000 0.975 56 R CB -0.596 29.712 30.300 0.012 0.000 0.866 56 R HN 0.375 nan 8.270 nan 0.000 0.446 57 S N 0.341 116.055 115.700 0.024 0.000 2.371 57 S HA -0.101 4.179 4.470 -0.316 0.000 0.224 57 S C 1.831 176.424 174.600 -0.012 0.000 1.029 57 S CA 0.930 59.138 58.200 0.014 0.000 0.978 57 S CB -0.199 63.016 63.200 0.025 0.000 0.833 57 S HN 0.369 nan 8.310 nan 0.000 0.466 58 L N 0.480 121.692 121.223 -0.018 0.000 2.017 58 L HA 0.148 4.298 4.340 -0.316 0.000 0.208 58 L C 1.710 178.420 176.870 -0.266 0.000 1.073 58 L CA 1.971 56.732 54.840 -0.131 0.000 0.745 58 L CB -0.803 41.180 42.059 -0.126 0.000 0.894 58 L HN 0.371 nan 8.230 nan 0.000 0.432 59 F N -0.701 119.146 119.950 -0.171 0.000 2.512 59 F HA 0.185 4.488 4.527 -0.374 0.000 0.296 59 F C 2.349 178.151 175.800 0.004 0.000 1.110 59 F CA 0.734 58.672 58.000 -0.103 0.000 1.446 59 F CB -0.897 37.926 39.000 -0.295 0.000 1.092 59 F HN 0.142 nan 8.300 nan 0.000 0.554 60 G N -0.622 108.227 108.800 0.080 0.000 2.534 60 G HA2 -0.190 3.580 3.960 -0.316 0.000 0.217 60 G HA3 -0.190 3.580 3.960 -0.316 0.000 0.217 60 G C 1.706 176.649 174.900 0.072 0.000 1.128 60 G CA 0.938 46.083 45.100 0.075 0.000 0.784 60 G HN 0.416 nan 8.290 nan 0.000 0.542 61 S N 0.364 116.079 115.700 0.025 0.000 2.453 61 S HA 0.035 4.315 4.470 -0.316 0.000 0.231 61 S C 2.140 176.742 174.600 0.004 0.000 1.005 61 S CA 0.333 58.531 58.200 -0.002 0.000 0.949 61 S CB -0.121 63.052 63.200 -0.045 0.000 0.774 61 S HN 0.144 nan 8.310 nan 0.000 0.510 62 I N 1.920 122.512 120.570 0.036 0.000 2.233 62 I HA 0.252 4.233 4.170 -0.316 0.000 0.243 62 I C 1.573 177.694 176.117 0.007 0.000 1.093 62 I CA 1.299 62.594 61.300 -0.008 0.000 1.380 62 I CB -1.844 36.127 38.000 -0.049 0.000 1.067 62 I HN 0.592 nan 8.210 nan 0.000 0.413 63 G N -0.214 108.663 108.800 0.128 0.000 2.342 63 G HA2 0.242 4.012 3.960 -0.316 0.000 0.297 63 G HA3 0.242 4.012 3.960 -0.316 0.000 0.297 63 G C -1.420 173.619 174.900 0.231 0.000 1.313 63 G CA -0.763 44.409 45.100 0.120 0.000 0.830 63 G HN 0.065 nan 8.290 nan 0.000 0.506 64 E N -0.238 120.066 120.200 0.174 0.000 2.465 64 E HA 0.375 4.535 4.350 -0.316 0.000 0.260 64 E C 0.018 176.729 176.600 0.185 0.000 0.980 64 E CA 0.530 57.017 56.400 0.144 0.000 0.927 64 E CB 0.938 30.694 29.700 0.093 0.000 0.934 64 E HN 0.391 nan 8.360 nan 0.000 0.459 65 I N 2.769 123.368 120.570 0.049 0.000 2.377 65 I HA 0.081 4.061 4.170 -0.316 0.000 0.293 65 I C 1.202 177.288 176.117 -0.051 0.000 0.987 65 I CA -0.435 60.807 61.300 -0.097 0.000 1.185 65 I CB 1.717 39.594 38.000 -0.205 0.000 1.341 65 I HN 0.634 nan 8.210 nan 0.000 0.455 66 E N 4.384 124.553 120.200 -0.052 0.000 2.122 66 E HA 0.014 4.175 4.350 -0.316 0.000 0.190 66 E C 0.241 176.818 176.600 -0.038 0.000 0.977 66 E CA 0.427 56.815 56.400 -0.021 0.000 0.820 66 E CB 0.277 29.978 29.700 0.001 0.000 0.770 66 E HN 0.586 nan 8.360 nan 0.000 0.462 67 S N -1.415 114.243 115.700 -0.070 0.000 2.611 67 S HA 0.610 4.890 4.470 -0.316 0.000 0.270 67 S C -0.938 173.618 174.600 -0.073 0.000 1.131 67 S CA -0.703 57.464 58.200 -0.054 0.000 0.826 67 S CB 0.971 64.153 63.200 -0.030 0.000 1.095 67 S HN 0.897 nan 8.310 nan 0.000 0.461 68 C N 0.133 119.420 119.300 -0.022 0.000 3.283 68 C HA 0.894 5.164 4.460 -0.316 0.000 0.359 68 C C -1.573 173.495 174.990 0.130 0.000 1.160 68 C CA -0.567 58.473 59.018 0.038 0.000 1.232 68 C CB 0.794 28.490 27.740 -0.074 0.000 1.571 68 C HN 1.392 nan 8.230 nan 0.000 0.522 69 K N 2.042 122.574 120.400 0.220 0.000 2.535 69 K HA 0.645 4.775 4.320 -0.316 0.000 0.251 69 K C -1.906 174.675 176.600 -0.031 0.000 0.942 69 K CA -0.606 55.751 56.287 0.116 0.000 0.798 69 K CB 1.855 34.392 32.500 0.062 0.000 1.267 69 K HN 0.919 nan 8.250 nan 0.000 0.434 70 L N 5.410 126.516 121.223 -0.195 0.000 2.261 70 L HA 0.281 4.431 4.340 -0.316 0.000 0.289 70 L C -0.981 175.675 176.870 -0.357 0.000 1.059 70 L CA -0.183 54.348 54.840 -0.514 0.000 0.816 70 L CB 1.084 42.871 42.059 -0.453 0.000 1.191 70 L HN 0.374 nan 8.230 nan 0.000 0.431 71 V N 6.747 126.378 119.914 -0.471 0.000 2.585 71 V HA 0.282 4.212 4.120 -0.316 0.000 0.296 71 V C 0.647 176.518 176.094 -0.371 0.000 1.035 71 V CA -0.032 62.009 62.300 -0.431 0.000 1.084 71 V CB 0.151 31.541 31.823 -0.722 0.000 0.953 71 V HN 0.762 nan 8.190 nan 0.000 0.483 72 R N 2.518 122.888 120.500 -0.218 0.000 2.854 72 R HA 0.375 4.525 4.340 -0.316 0.000 0.271 72 R C -0.457 175.785 176.300 -0.097 0.000 0.994 72 R CA -0.953 55.057 56.100 -0.150 0.000 0.945 72 R CB 1.564 31.798 30.300 -0.111 0.000 1.194 72 R HN 0.771 nan 8.270 nan 0.000 0.476 73 D N 1.827 122.186 120.400 -0.069 0.000 2.488 73 D HA -0.083 4.367 4.640 -0.316 0.000 0.238 73 D C 0.597 176.877 176.300 -0.033 0.000 1.138 73 D CA 0.498 54.475 54.000 -0.038 0.000 0.873 73 D CB 1.053 41.836 40.800 -0.028 0.000 1.183 73 D HN 0.474 nan 8.370 nan 0.000 0.458 74 K N 3.650 124.037 120.400 -0.023 0.000 2.211 74 K HA -0.143 3.987 4.320 -0.316 0.000 0.204 74 K C 1.387 177.976 176.600 -0.018 0.000 1.047 74 K CA 0.953 57.229 56.287 -0.020 0.000 0.935 74 K CB 0.208 32.700 32.500 -0.012 0.000 0.728 74 K HN 0.468 nan 8.250 nan 0.000 0.452 75 I N 0.176 120.737 120.570 -0.016 0.000 2.899 75 I HA -0.108 3.873 4.170 -0.316 0.000 0.257 75 I C 2.491 178.598 176.117 -0.016 0.000 1.115 75 I CA 1.261 62.553 61.300 -0.014 0.000 1.451 75 I CB -1.311 36.683 38.000 -0.010 0.000 1.251 75 I HN 0.247 nan 8.210 nan 0.000 0.456 76 T N -0.879 113.664 114.554 -0.017 0.000 2.995 76 T HA 0.054 4.215 4.350 -0.316 0.000 0.269 76 T C 1.701 176.387 174.700 -0.023 0.000 1.091 76 T CA 1.105 63.194 62.100 -0.018 0.000 1.128 76 T CB -0.333 68.525 68.868 -0.017 0.000 0.891 76 T HN 0.544 nan 8.240 nan 0.000 0.492 77 G N 0.888 109.670 108.800 -0.030 0.000 2.168 77 G HA2 -0.231 3.539 3.960 -0.316 0.000 0.263 77 G HA3 -0.231 3.539 3.960 -0.316 0.000 0.263 77 G C -0.040 174.833 174.900 -0.045 0.000 0.977 77 G CA 0.170 45.248 45.100 -0.037 0.000 0.659 77 G HN 0.664 nan 8.290 nan 0.000 0.533 78 Q N 0.465 120.239 119.800 -0.044 0.000 2.299 78 Q HA 0.517 4.668 4.340 -0.316 0.000 0.246 78 Q C 0.679 176.634 176.000 -0.074 0.000 0.935 78 Q CA 0.086 55.859 55.803 -0.050 0.000 0.887 78 Q CB 1.473 30.190 28.738 -0.036 0.000 1.223 78 Q HN 0.358 nan 8.270 nan 0.000 0.439 79 S N 1.304 116.951 115.700 -0.088 0.000 2.558 79 S HA 0.057 4.337 4.470 -0.316 0.000 0.288 79 S C 0.937 175.465 174.600 -0.121 0.000 1.318 79 S CA -0.223 57.896 58.200 -0.135 0.000 1.056 79 S CB 0.180 63.299 63.200 -0.134 0.000 0.853 79 S HN 0.560 nan 8.310 nan 0.000 0.505 80 L N 4.156 125.272 121.223 -0.178 0.000 2.607 80 L HA 0.289 4.439 4.340 -0.316 0.000 0.228 80 L C 1.832 178.692 176.870 -0.016 0.000 1.123 80 L CA 0.375 55.161 54.840 -0.091 0.000 0.890 80 L CB -0.573 41.431 42.059 -0.093 0.000 1.103 80 L HN 1.066 nan 8.230 nan 0.000 0.468 81 G N 0.051 108.791 108.800 -0.099 0.000 2.175 81 G HA2 -0.311 3.459 3.960 -0.316 0.000 0.244 81 G HA3 -0.311 3.459 3.960 -0.316 0.000 0.244 81 G C -0.042 174.835 174.900 -0.039 0.000 0.982 81 G CA 0.266 45.338 45.100 -0.047 0.000 0.641 81 G HN 0.429 nan 8.290 nan 0.000 0.527 82 Y N -2.076 118.047 120.300 -0.295 0.000 2.670 82 Y HA 0.801 5.155 4.550 -0.327 0.000 0.334 82 Y C 0.242 175.847 175.900 -0.491 0.000 1.185 82 Y CA -1.083 56.784 58.100 -0.389 0.000 1.053 82 Y CB 0.897 39.111 38.460 -0.410 0.000 1.298 82 Y HN 0.976 nan 8.280 nan 0.000 0.459 83 G N 0.224 108.698 108.800 -0.543 0.000 2.663 83 G HA2 0.649 4.419 3.960 -0.316 0.000 0.299 83 G HA3 0.649 4.419 3.960 -0.316 0.000 0.299 83 G C -2.537 172.074 174.900 -0.482 0.000 1.372 83 G CA -1.074 43.645 45.100 -0.634 0.000 0.781 83 G HN 0.516 nan 8.290 nan 0.000 0.491 84 F N -0.732 119.243 119.950 0.041 0.000 2.565 84 F HA 0.676 5.010 4.527 -0.321 0.000 0.313 84 F C -0.139 175.669 175.800 0.014 0.000 1.091 84 F CA -0.806 57.222 58.000 0.047 0.000 0.915 84 F CB 2.935 41.949 39.000 0.023 0.000 1.208 84 F HN 0.275 nan 8.300 nan 0.000 0.453 85 V N 2.158 122.099 119.914 0.045 0.000 2.525 85 V HA 0.395 4.325 4.120 -0.316 0.000 0.299 85 V C -1.157 174.841 176.094 -0.159 0.000 1.034 85 V CA -0.853 61.312 62.300 -0.226 0.000 0.863 85 V CB 1.844 33.312 31.823 -0.591 0.000 0.999 85 V HN 0.682 nan 8.190 nan 0.000 0.423 86 N N 3.237 121.831 118.700 -0.177 0.000 2.476 86 N HA 0.492 5.042 4.740 -0.316 0.000 0.257 86 N C -1.101 174.321 175.510 -0.148 0.000 0.970 86 N CA -0.310 52.700 53.050 -0.067 0.000 0.938 86 N CB 0.761 39.243 38.487 -0.009 0.000 1.144 86 N HN 0.521 nan 8.380 nan 0.000 0.500 87 Y N 2.257 122.590 120.300 0.055 0.000 2.326 87 Y HA 0.254 4.589 4.550 -0.359 0.000 0.324 87 Y C 1.381 177.308 175.900 0.045 0.000 1.291 87 Y CA -0.563 57.566 58.100 0.049 0.000 1.348 87 Y CB 0.720 39.216 38.460 0.059 0.000 1.294 87 Y HN 0.444 nan 8.280 nan 0.000 0.525 88 I N 0.024 120.724 120.570 0.216 0.000 2.277 88 I HA -0.125 3.856 4.170 -0.316 0.000 0.243 88 I C 0.503 176.694 176.117 0.123 0.000 1.094 88 I CA 1.246 62.622 61.300 0.127 0.000 1.393 88 I CB -0.058 37.998 38.000 0.093 0.000 1.078 88 I HN 0.511 nan 8.210 nan 0.000 0.417 89 D N 1.007 121.488 120.400 0.135 0.000 2.274 89 D HA 0.147 4.597 4.640 -0.316 0.000 0.239 89 D C -1.720 174.631 176.300 0.085 0.000 1.104 89 D CA -2.433 51.618 54.000 0.084 0.000 0.840 89 D CB 1.770 42.599 40.800 0.048 0.000 1.100 89 D HN -0.027 nan 8.370 nan 0.000 0.477 90 P HA -0.147 nan 4.420 nan 0.000 0.221 90 P C 0.874 178.211 177.300 0.061 0.000 1.145 90 P CA 0.884 64.045 63.100 0.101 0.000 0.795 90 P CB 0.545 32.296 31.700 0.085 0.000 0.775 91 K N -0.304 120.108 120.400 0.021 0.000 2.147 91 K HA -0.117 4.014 4.320 -0.316 0.000 0.205 91 K C 1.636 178.188 176.600 -0.080 0.000 1.049 91 K CA 1.257 57.538 56.287 -0.009 0.000 0.936 91 K CB -0.313 32.181 32.500 -0.010 0.000 0.722 91 K HN 0.130 nan 8.250 nan 0.000 0.446 92 D N 0.551 120.858 120.400 -0.156 0.000 2.194 92 D HA -0.055 4.395 4.640 -0.316 0.000 0.204 92 D C 1.783 177.708 176.300 -0.624 0.000 0.964 92 D CA 0.807 54.574 54.000 -0.389 0.000 0.846 92 D CB 0.020 40.539 40.800 -0.469 0.000 0.962 92 D HN 0.161 nan 8.370 nan 0.000 0.490 93 A N 1.067 123.659 122.820 -0.380 0.000 1.930 93 A HA -0.198 3.932 4.320 -0.316 0.000 0.217 93 A C 2.110 179.625 177.584 -0.114 0.000 1.175 93 A CA 1.660 53.605 52.037 -0.154 0.000 0.627 93 A CB -0.492 18.636 19.000 0.213 0.000 0.815 93 A HN 0.269 nan 8.150 nan 0.000 0.443 94 E N -0.024 120.158 120.200 -0.031 0.000 2.072 94 E HA -0.242 3.919 4.350 -0.316 0.000 0.191 94 E C 2.029 178.589 176.600 -0.066 0.000 0.985 94 E CA 1.514 57.915 56.400 0.001 0.000 0.801 94 E CB -0.160 29.583 29.700 0.071 0.000 0.750 94 E HN 0.606 nan 8.360 nan 0.000 0.452 95 K N 0.109 120.443 120.400 -0.110 0.000 2.097 95 K HA -0.111 4.019 4.320 -0.316 0.000 0.205 95 K C 2.012 178.542 176.600 -0.116 0.000 1.050 95 K CA 1.117 57.338 56.287 -0.110 0.000 0.938 95 K CB -0.185 32.236 32.500 -0.132 0.000 0.718 95 K HN 0.189 nan 8.250 nan 0.000 0.442 96 A N 1.309 124.037 122.820 -0.154 0.000 1.877 96 A HA -0.151 3.979 4.320 -0.316 0.000 0.216 96 A C 2.085 179.666 177.584 -0.005 0.000 1.186 96 A CA 1.595 53.602 52.037 -0.051 0.000 0.620 96 A CB -0.602 18.459 19.000 0.103 0.000 0.822 96 A HN 0.346 nan 8.150 nan 0.000 0.443 97 I N -0.055 120.489 120.570 -0.044 0.000 2.179 97 I HA -0.304 3.677 4.170 -0.316 0.000 0.242 97 I C 2.229 178.326 176.117 -0.034 0.000 1.088 97 I CA 1.798 63.067 61.300 -0.052 0.000 1.357 97 I CB -0.672 37.238 38.000 -0.150 0.000 1.051 97 I HN 0.459 nan 8.210 nan 0.000 0.409 98 N N -0.084 118.591 118.700 -0.041 0.000 2.166 98 N HA -0.180 4.370 4.740 -0.316 0.000 0.186 98 N C 1.702 177.193 175.510 -0.033 0.000 1.019 98 N CA 1.906 54.939 53.050 -0.029 0.000 0.856 98 N CB -0.096 38.375 38.487 -0.027 0.000 0.993 98 N HN 0.502 nan 8.380 nan 0.000 0.426 99 T N -1.817 112.707 114.554 -0.049 0.000 3.039 99 T HA 0.182 4.342 4.350 -0.316 0.000 0.250 99 T C 1.696 176.354 174.700 -0.070 0.000 1.052 99 T CA 0.137 62.201 62.100 -0.059 0.000 1.125 99 T CB -0.090 68.732 68.868 -0.076 0.000 0.908 99 T HN 0.048 nan 8.240 nan 0.000 0.473 100 L N 0.608 121.785 121.223 -0.077 0.000 2.463 100 L HA 0.360 4.510 4.340 -0.316 0.000 0.219 100 L C 0.941 177.806 176.870 -0.008 0.000 1.088 100 L CA -0.328 54.456 54.840 -0.092 0.000 0.849 100 L CB -0.402 41.522 42.059 -0.225 0.000 1.012 100 L HN 0.210 nan 8.230 nan 0.000 0.468 101 N N 0.791 119.503 118.700 0.020 0.000 2.454 101 N HA 0.174 4.724 4.740 -0.316 0.000 0.260 101 N C 1.046 176.571 175.510 0.026 0.000 1.218 101 N CA 1.380 54.457 53.050 0.044 0.000 0.904 101 N CB 0.745 39.251 38.487 0.032 0.000 1.065 101 N HN 0.288 nan 8.380 nan 0.000 0.462 102 G N 1.917 110.740 108.800 0.039 0.000 2.176 102 G HA2 -0.276 3.494 3.960 -0.316 0.000 0.253 102 G HA3 -0.276 3.494 3.960 -0.316 0.000 0.253 102 G C -0.023 174.884 174.900 0.012 0.000 0.979 102 G CA 0.217 45.328 45.100 0.018 0.000 0.641 102 G HN 0.673 nan 8.290 nan 0.000 0.530 103 L N 1.770 123.003 121.223 0.016 0.000 2.455 103 L HA 0.497 4.647 4.340 -0.316 0.000 0.272 103 L C 0.913 177.795 176.870 0.019 0.000 1.174 103 L CA -0.013 54.830 54.840 0.004 0.000 0.869 103 L CB 0.269 42.320 42.059 -0.013 0.000 1.130 103 L HN 0.258 nan 8.230 nan 0.000 0.474 104 R N 6.651 127.157 120.500 0.009 0.000 2.196 104 R HA 0.450 4.600 4.340 -0.316 0.000 0.340 104 R C -1.189 175.122 176.300 0.018 0.000 1.043 104 R CA -0.444 55.663 56.100 0.013 0.000 0.883 104 R CB 0.454 30.755 30.300 0.002 0.000 1.078 104 R HN 0.604 nan 8.270 nan 0.000 0.462 105 L N 4.390 125.632 121.223 0.033 0.000 2.325 105 L HA 0.233 4.383 4.340 -0.316 0.000 0.281 105 L C 0.177 177.067 176.870 0.032 0.000 1.004 105 L CA -0.599 54.262 54.840 0.036 0.000 0.823 105 L CB 1.557 43.650 42.059 0.057 0.000 1.236 105 L HN 0.664 nan 8.230 nan 0.000 0.415 106 Q N 0.724 120.538 119.800 0.023 0.000 1.918 106 Q HA -0.316 3.834 4.340 -0.316 0.000 0.390 106 Q C 1.355 177.364 176.000 0.016 0.000 0.761 106 Q CA 2.611 58.425 55.803 0.019 0.000 0.885 106 Q CB -1.145 27.607 28.738 0.022 0.000 3.219 106 Q HN 0.913 nan 8.270 nan 0.000 0.778 107 T N -1.998 112.567 114.554 0.017 0.000 3.086 107 T HA 0.276 4.436 4.350 -0.316 0.000 0.250 107 T C 0.205 174.912 174.700 0.011 0.000 1.074 107 T CA 0.102 62.208 62.100 0.011 0.000 0.988 107 T CB 0.285 69.159 68.868 0.010 0.000 0.988 107 T HN 0.088 nan 8.240 nan 0.000 0.530 108 K N 1.508 121.924 120.400 0.025 0.000 2.139 108 K HA 0.563 4.693 4.320 -0.316 0.000 0.243 108 K C -0.645 175.971 176.600 0.026 0.000 0.983 108 K CA -0.541 55.767 56.287 0.034 0.000 0.890 108 K CB 1.549 34.098 32.500 0.081 0.000 1.090 108 K HN -0.029 nan 8.250 nan 0.000 0.445 109 T N 1.987 116.549 114.554 0.015 0.000 2.991 109 T HA 0.327 4.487 4.350 -0.316 0.000 0.347 109 T C 0.451 175.191 174.700 0.066 0.000 1.122 109 T CA -0.663 61.442 62.100 0.010 0.000 1.062 109 T CB -0.137 68.705 68.868 -0.044 0.000 1.043 109 T HN 0.528 nan 8.240 nan 0.000 0.491 110 I N 0.271 120.912 120.570 0.118 0.000 2.938 110 I HA 0.466 4.446 4.170 -0.316 0.000 0.285 110 I C 0.083 176.314 176.117 0.191 0.000 1.182 110 I CA -0.435 60.983 61.300 0.197 0.000 1.388 110 I CB 0.693 38.816 38.000 0.204 0.000 1.390 110 I HN 0.334 nan 8.210 nan 0.000 0.600 111 K N 4.534 125.082 120.400 0.246 0.000 2.324 111 K HA 0.661 4.791 4.320 -0.316 0.000 0.253 111 K C -1.835 174.852 176.600 0.146 0.000 0.932 111 K CA -0.737 55.665 56.287 0.191 0.000 0.799 111 K CB 2.082 34.738 32.500 0.261 0.000 1.154 111 K HN 0.642 nan 8.250 nan 0.000 0.425 112 V N 3.448 123.432 119.914 0.117 0.000 2.483 112 V HA 0.453 4.383 4.120 -0.316 0.000 0.297 112 V C -0.684 175.419 176.094 0.016 0.000 1.027 112 V CA -0.540 61.824 62.300 0.107 0.000 0.855 112 V CB 1.208 33.147 31.823 0.194 0.000 0.995 112 V HN 0.997 nan 8.190 nan 0.000 0.424 113 S N 3.509 119.196 115.700 -0.022 0.000 2.705 113 S HA 0.737 5.017 4.470 -0.316 0.000 0.280 113 S C -1.280 173.274 174.600 -0.077 0.000 1.174 113 S CA -0.894 57.264 58.200 -0.070 0.000 0.823 113 S CB 1.206 64.420 63.200 0.023 0.000 1.162 113 S HN 0.314 nan 8.310 nan 0.000 0.487 114 Y N 1.226 121.580 120.300 0.091 0.000 2.425 114 Y HA 0.522 5.157 4.550 0.141 0.000 0.331 114 Y C 0.990 176.959 175.900 0.115 0.000 1.157 114 Y CA 0.251 58.413 58.100 0.103 0.000 1.372 114 Y CB 0.438 38.950 38.460 0.086 0.000 1.253 114 Y HN 0.924 nan 8.280 nan 0.000 0.536 115 A N 5.648 128.663 122.820 0.325 0.000 2.362 115 A HA 0.478 4.608 4.320 -0.316 0.000 0.276 115 A C 0.200 177.919 177.584 0.226 0.000 1.153 115 A CA -0.751 51.469 52.037 0.305 0.000 0.813 115 A CB 0.088 19.344 19.000 0.428 0.000 1.081 115 A HN 0.884 nan 8.150 nan 0.000 0.507 116 R N 2.133 122.741 120.500 0.180 0.000 2.615 116 R HA 0.365 4.516 4.340 -0.316 0.000 0.270 116 R C -2.336 174.018 176.300 0.090 0.000 1.081 116 R CA -1.333 54.839 56.100 0.120 0.000 1.154 116 R CB -0.149 30.214 30.300 0.105 0.000 1.063 116 R HN 0.479 nan 8.270 nan 0.000 0.519 117 P HA -0.085 nan 4.420 nan 0.000 0.264 117 P C -0.628 176.684 177.300 0.020 0.000 1.183 117 P CA 0.369 63.484 63.100 0.026 0.000 0.763 117 P CB 0.562 32.274 31.700 0.020 0.000 0.807 118 S N 2.298 117.990 115.700 -0.013 0.000 2.465 118 S HA 0.266 4.546 4.470 -0.316 0.000 0.307 118 S C 0.097 174.694 174.600 -0.004 0.000 1.187 118 S CA 0.056 58.244 58.200 -0.020 0.000 1.141 118 S CB -0.982 62.174 63.200 -0.074 0.000 1.108 118 S HN 0.438 nan 8.310 nan 0.000 0.525 119 S N 3.501 119.210 115.700 0.014 0.000 2.549 119 S HA 0.674 4.955 4.470 -0.316 0.000 0.280 119 S C 0.752 175.364 174.600 0.019 0.000 1.109 119 S CA -0.205 58.004 58.200 0.014 0.000 0.905 119 S CB 1.460 64.672 63.200 0.021 0.000 1.081 119 S HN 0.799 nan 8.310 nan 0.000 0.477 120 A N 2.484 125.312 122.820 0.013 0.000 2.121 120 A HA 0.033 4.163 4.320 -0.316 0.000 0.218 120 A C 2.075 179.669 177.584 0.017 0.000 1.154 120 A CA 1.727 53.771 52.037 0.011 0.000 0.679 120 A CB -0.964 18.038 19.000 0.003 0.000 0.795 120 A HN 1.293 nan 8.150 nan 0.000 0.458 121 S N 0.545 116.260 115.700 0.024 0.000 2.453 121 S HA -0.097 4.184 4.470 -0.316 0.000 0.231 121 S C 1.619 176.249 174.600 0.051 0.000 1.005 121 S CA 1.052 59.272 58.200 0.034 0.000 0.949 121 S CB -0.781 62.440 63.200 0.034 0.000 0.774 121 S HN 0.872 nan 8.310 nan 0.000 0.510 122 I N -1.746 118.856 120.570 0.054 0.000 3.793 122 I HA 0.329 4.309 4.170 -0.316 0.000 0.315 122 I C 0.643 176.799 176.117 0.066 0.000 1.275 122 I CA -0.598 60.745 61.300 0.071 0.000 1.214 122 I CB -0.085 37.957 38.000 0.070 0.000 1.018 122 I HN -0.032 nan 8.210 nan 0.000 0.439 123 R N 1.981 122.509 120.500 0.047 0.000 2.531 123 R HA 0.167 4.317 4.340 -0.316 0.000 0.273 123 R C -0.221 176.100 176.300 0.035 0.000 1.070 123 R CA -0.389 55.731 56.100 0.033 0.000 1.112 123 R CB 0.339 30.647 30.300 0.014 0.000 1.049 123 R HN 0.185 nan 8.270 nan 0.000 0.508 124 D N 0.419 120.838 120.400 0.032 0.000 2.723 124 D HA -0.185 4.265 4.640 -0.316 0.000 0.236 124 D C -0.256 176.136 176.300 0.154 0.000 1.138 124 D CA 1.416 55.432 54.000 0.027 0.000 0.676 124 D CB -0.961 39.772 40.800 -0.112 0.000 1.069 124 D HN 0.693 nan 8.370 nan 0.000 0.430 125 A N -0.101 122.848 122.820 0.215 0.000 2.574 125 A HA 0.223 4.353 4.320 -0.316 0.000 0.283 125 A C 0.607 178.394 177.584 0.339 0.000 1.270 125 A CA -0.349 51.885 52.037 0.329 0.000 0.945 125 A CB 0.244 19.406 19.000 0.270 0.000 1.127 125 A HN 0.155 nan 8.150 nan 0.000 0.522 126 N N 0.488 119.375 118.700 0.311 0.000 2.438 126 N HA 0.585 5.135 4.740 -0.316 0.000 0.282 126 N C -0.919 174.772 175.510 0.302 0.000 1.037 126 N CA -0.027 53.179 53.050 0.260 0.000 0.942 126 N CB 0.563 39.172 38.487 0.203 0.000 1.136 126 N HN 0.255 nan 8.380 nan 0.000 0.481 127 L N 2.617 123.962 121.223 0.203 0.000 2.346 127 L HA 0.434 4.585 4.340 -0.316 0.000 0.274 127 L C -1.037 175.864 176.870 0.052 0.000 1.007 127 L CA -1.202 53.694 54.840 0.092 0.000 0.818 127 L CB 1.545 43.584 42.059 -0.034 0.000 1.284 127 L HN 0.539 nan 8.230 nan 0.000 0.424 128 Y N 2.584 122.800 120.300 -0.141 0.000 2.331 128 Y HA 0.647 5.006 4.550 -0.317 0.000 0.338 128 Y C -0.855 174.857 175.900 -0.314 0.000 0.992 128 Y CA -0.631 57.212 58.100 -0.429 0.000 1.121 128 Y CB 1.443 39.702 38.460 -0.335 0.000 1.184 128 Y HN 0.221 nan 8.280 nan 0.000 0.469 129 V N 5.619 124.949 119.914 -0.974 0.000 2.680 129 V HA 0.711 4.641 4.120 -0.316 0.000 0.309 129 V C -0.757 174.915 176.094 -0.703 0.000 1.052 129 V CA -0.566 61.382 62.300 -0.585 0.000 0.908 129 V CB 1.665 33.272 31.823 -0.361 0.000 1.001 129 V HN 0.869 nan 8.190 nan 0.000 0.431 130 S N 1.165 116.658 115.700 -0.346 0.000 2.618 130 S HA 0.830 5.110 4.470 -0.316 0.000 0.277 130 S C 0.446 174.993 174.600 -0.088 0.000 1.138 130 S CA -0.024 58.043 58.200 -0.221 0.000 0.844 130 S CB 1.833 64.982 63.200 -0.085 0.000 1.127 130 S HN 2.343 nan 8.310 nan 0.000 0.474 131 G N 0.146 108.913 108.800 -0.056 0.000 2.143 131 G HA2 -0.192 3.578 3.960 -0.316 0.000 0.249 131 G HA3 -0.192 3.578 3.960 -0.316 0.000 0.249 131 G C -0.125 174.761 174.900 -0.022 0.000 0.981 131 G CA 0.159 45.243 45.100 -0.026 0.000 0.665 131 G HN 0.839 nan 8.290 nan 0.000 0.528 132 L N 0.652 121.854 121.223 -0.035 0.000 2.452 132 L HA 0.351 4.501 4.340 -0.316 0.000 0.267 132 L C -1.521 175.342 176.870 -0.011 0.000 1.188 132 L CA -1.865 52.965 54.840 -0.016 0.000 0.821 132 L CB 0.262 42.306 42.059 -0.025 0.000 1.102 132 L HN -0.093 nan 8.230 nan 0.000 0.470 133 P HA 0.028 nan 4.420 nan 0.000 0.265 133 P C -0.176 177.121 177.300 -0.005 0.000 1.193 133 P CA 0.021 63.120 63.100 -0.002 0.000 0.765 133 P CB 0.447 32.149 31.700 0.002 0.000 0.823 134 K N 0.919 121.316 120.400 -0.005 0.000 2.504 134 K HA -0.044 4.086 4.320 -0.316 0.000 0.195 134 K C 1.263 177.860 176.600 -0.004 0.000 1.036 134 K CA 1.283 57.566 56.287 -0.006 0.000 0.984 134 K CB -0.295 32.202 32.500 -0.005 0.000 0.788 134 K HN 0.600 nan 8.250 nan 0.000 0.488 135 T N -1.759 112.793 114.554 -0.002 0.000 3.065 135 T HA 0.103 4.263 4.350 -0.316 0.000 0.252 135 T C 0.838 175.539 174.700 0.001 0.000 1.099 135 T CA -0.233 61.867 62.100 -0.001 0.000 1.063 135 T CB 0.027 68.895 68.868 0.000 0.000 0.948 135 T HN 0.030 nan 8.240 nan 0.000 0.506 136 M N 4.130 123.731 119.600 0.002 0.000 2.239 136 M HA 0.232 4.522 4.480 -0.316 0.000 0.348 136 M C 0.139 176.440 176.300 0.003 0.000 1.239 136 M CA 0.022 55.326 55.300 0.006 0.000 1.114 136 M CB 0.680 33.287 32.600 0.012 0.000 1.641 136 M HN 0.392 nan 8.290 nan 0.000 0.453 137 T N 0.907 115.464 114.554 0.006 0.000 2.944 137 T HA 0.198 4.358 4.350 -0.316 0.000 0.284 137 T C 0.599 175.301 174.700 0.004 0.000 1.010 137 T CA -0.780 61.322 62.100 0.002 0.000 1.025 137 T CB 1.529 70.399 68.868 0.003 0.000 1.079 137 T HN 0.850 nan 8.240 nan 0.000 0.516 138 Q N 0.243 120.041 119.800 -0.003 0.000 2.170 138 Q HA -0.171 3.979 4.340 -0.316 0.000 0.203 138 Q C 2.134 178.137 176.000 0.005 0.000 0.976 138 Q CA 1.442 57.241 55.803 -0.006 0.000 0.858 138 Q CB -0.118 28.610 28.738 -0.016 0.000 0.907 138 Q HN 0.792 nan 8.270 nan 0.000 0.433 139 K N 0.283 120.688 120.400 0.007 0.000 2.057 139 K HA -0.190 3.941 4.320 -0.316 0.000 0.207 139 K C 1.648 178.264 176.600 0.026 0.000 1.049 139 K CA 1.762 58.057 56.287 0.014 0.000 0.931 139 K CB 0.065 32.571 32.500 0.010 0.000 0.714 139 K HN 0.318 nan 8.250 nan 0.000 0.440 140 E N 0.507 120.724 120.200 0.028 0.000 2.107 140 E HA -0.175 3.985 4.350 -0.316 0.000 0.191 140 E C 2.018 178.660 176.600 0.070 0.000 0.982 140 E CA 0.685 57.108 56.400 0.039 0.000 0.809 140 E CB -0.090 29.627 29.700 0.029 0.000 0.756 140 E HN 0.187 nan 8.360 nan 0.000 0.459 141 L N 1.713 122.982 121.223 0.076 0.000 2.083 141 L HA -0.157 3.993 4.340 -0.316 0.000 0.209 141 L C 1.939 178.932 176.870 0.205 0.000 1.083 141 L CA 1.825 56.750 54.840 0.142 0.000 0.752 141 L CB -0.111 41.982 42.059 0.057 0.000 0.899 141 L HN 0.004 nan 8.230 nan 0.000 0.433 142 E N -1.039 119.222 120.200 0.102 0.000 2.107 142 E HA -0.200 3.960 4.350 -0.316 0.000 0.191 142 E C 2.099 178.772 176.600 0.123 0.000 0.982 142 E CA 1.063 57.518 56.400 0.093 0.000 0.809 142 E CB -0.037 29.680 29.700 0.028 0.000 0.756 142 E HN 0.679 nan 8.360 nan 0.000 0.459 143 Q N 0.297 120.152 119.800 0.091 0.000 2.167 143 Q HA -0.153 3.998 4.340 -0.316 0.000 0.202 143 Q C 2.288 178.332 176.000 0.074 0.000 0.970 143 Q CA 0.708 56.551 55.803 0.067 0.000 0.855 143 Q CB -0.087 28.675 28.738 0.040 0.000 0.911 143 Q HN 0.181 nan 8.270 nan 0.000 0.438 144 L N -0.207 121.076 121.223 0.101 0.000 2.005 144 L HA -0.111 4.040 4.340 -0.316 0.000 0.207 144 L C 1.788 178.682 176.870 0.039 0.000 1.072 144 L CA 1.779 56.647 54.840 0.046 0.000 0.744 144 L CB -0.431 41.658 42.059 0.050 0.000 0.895 144 L HN 0.051 nan 8.230 nan 0.000 0.433 145 F N -0.506 119.536 119.950 0.153 0.000 2.512 145 F HA -0.047 4.290 4.527 -0.315 0.000 0.296 145 F C 2.641 178.661 175.800 0.367 0.000 1.110 145 F CA 0.887 59.073 58.000 0.311 0.000 1.446 145 F CB -0.544 38.547 39.000 0.152 0.000 1.092 145 F HN 0.259 nan 8.300 nan 0.000 0.554 146 S N -0.202 115.688 115.700 0.316 0.000 2.469 146 S HA -0.230 4.050 4.470 -0.316 0.000 0.238 146 S C 1.624 176.320 174.600 0.159 0.000 0.998 146 S CA 0.877 59.223 58.200 0.243 0.000 0.957 146 S CB -0.640 62.637 63.200 0.127 0.000 0.764 146 S HN 0.529 nan 8.310 nan 0.000 0.514 147 Q N -0.213 119.598 119.800 0.018 0.000 2.226 147 Q HA -0.080 4.070 4.340 -0.316 0.000 0.204 147 Q C 1.004 176.804 176.000 -0.334 0.000 0.975 147 Q CA 1.496 57.154 55.803 -0.242 0.000 0.866 147 Q CB -0.448 27.974 28.738 -0.527 0.000 0.915 147 Q HN 0.794 nan 8.270 nan 0.000 0.440 148 Y N -0.389 119.982 120.300 0.118 0.000 2.466 148 Y HA 0.314 4.673 4.550 -0.318 0.000 0.272 148 Y C 1.073 176.962 175.900 -0.019 0.000 1.169 148 Y CA 0.352 58.454 58.100 0.004 0.000 1.285 148 Y CB 0.908 39.302 38.460 -0.110 0.000 1.078 148 Y HN 0.102 nan 8.280 nan 0.000 0.523 149 G N -0.119 108.871 108.800 0.316 0.000 2.356 149 G HA2 0.063 3.833 3.960 -0.316 0.000 0.300 149 G HA3 0.063 3.833 3.960 -0.316 0.000 0.300 149 G C -1.595 173.576 174.900 0.452 0.000 1.331 149 G CA -1.367 43.918 45.100 0.309 0.000 0.905 149 G HN -0.027 nan 8.290 nan 0.000 0.587 150 R N 0.052 120.752 120.500 0.333 0.000 2.370 150 R HA 0.406 4.556 4.340 -0.316 0.000 0.309 150 R C 0.160 176.600 176.300 0.234 0.000 1.059 150 R CA -0.242 56.000 56.100 0.238 0.000 0.981 150 R CB -0.010 30.388 30.300 0.163 0.000 0.972 150 R HN 0.389 nan 8.270 nan 0.000 0.437 151 I N 6.387 127.002 120.570 0.074 0.000 2.371 151 I HA -0.002 3.978 4.170 -0.316 0.000 0.290 151 I C 1.155 177.251 176.117 -0.034 0.000 1.028 151 I CA -0.492 60.742 61.300 -0.109 0.000 1.345 151 I CB 1.335 39.232 38.000 -0.171 0.000 1.407 151 I HN 0.667 nan 8.210 nan 0.000 0.501 152 I N 3.569 124.113 120.570 -0.042 0.000 2.494 152 I HA 0.016 3.996 4.170 -0.316 0.000 0.250 152 I C 1.116 177.226 176.117 -0.011 0.000 1.112 152 I CA 1.198 62.500 61.300 0.003 0.000 1.438 152 I CB -0.615 37.397 38.000 0.021 0.000 1.111 152 I HN 0.665 nan 8.210 nan 0.000 0.431 153 T N -1.058 113.468 114.554 -0.046 0.000 2.853 153 T HA 0.636 4.796 4.350 -0.316 0.000 0.311 153 T C -0.531 174.121 174.700 -0.079 0.000 1.307 153 T CA -0.656 61.426 62.100 -0.028 0.000 1.019 153 T CB 2.426 71.309 68.868 0.026 0.000 1.264 153 T HN 0.190 nan 8.240 nan 0.000 0.497 154 S N 0.597 116.260 115.700 -0.062 0.000 2.533 154 S HA 0.849 5.129 4.470 -0.316 0.000 0.271 154 S C -1.062 173.514 174.600 -0.041 0.000 1.143 154 S CA -1.082 57.066 58.200 -0.086 0.000 0.891 154 S CB 2.336 65.466 63.200 -0.117 0.000 1.105 154 S HN 1.261 nan 8.310 nan 0.000 0.468 155 R N 1.410 121.901 120.500 -0.015 0.000 2.604 155 R HA 0.658 4.808 4.340 -0.316 0.000 0.270 155 R C -2.077 174.230 176.300 0.012 0.000 1.052 155 R CA -0.567 55.538 56.100 0.010 0.000 0.902 155 R CB 1.210 31.536 30.300 0.042 0.000 1.233 155 R HN 0.827 nan 8.270 nan 0.000 0.455 156 I N 5.732 126.299 120.570 -0.004 0.000 2.355 156 I HA 0.297 4.277 4.170 -0.316 0.000 0.288 156 I C -0.128 175.994 176.117 0.008 0.000 0.999 156 I CA -0.859 60.431 61.300 -0.018 0.000 1.163 156 I CB 1.478 39.463 38.000 -0.026 0.000 1.316 156 I HN 0.452 nan 8.210 nan 0.000 0.454 157 L N 6.876 128.113 121.223 0.024 0.000 2.410 157 L HA 0.283 4.433 4.340 -0.316 0.000 0.273 157 L C -0.128 176.756 176.870 0.023 0.000 1.152 157 L CA -0.210 54.660 54.840 0.050 0.000 0.855 157 L CB 0.826 42.942 42.059 0.095 0.000 1.129 157 L HN 0.317 nan 8.230 nan 0.000 0.463 158 V N 2.323 122.251 119.914 0.022 0.000 2.581 158 V HA 0.118 4.048 4.120 -0.316 0.000 0.303 158 V C -0.083 176.021 176.094 0.017 0.000 1.041 158 V CA -0.730 61.577 62.300 0.013 0.000 0.907 158 V CB 2.153 33.978 31.823 0.005 0.000 0.994 158 V HN 0.721 nan 8.190 nan 0.000 0.442 159 D N 2.744 123.152 120.400 0.014 0.000 2.531 159 D HA -0.025 4.425 4.640 -0.316 0.000 0.239 159 D C 0.454 176.762 176.300 0.013 0.000 1.144 159 D CA 0.281 54.290 54.000 0.015 0.000 0.869 159 D CB 0.700 41.507 40.800 0.011 0.000 1.160 159 D HN 0.382 nan 8.370 nan 0.000 0.484 160 Q N 3.281 123.091 119.800 0.015 0.000 3.141 160 Q HA 0.130 4.280 4.340 -0.316 0.000 0.304 160 Q C -0.112 175.894 176.000 0.009 0.000 1.305 160 Q CA 0.032 55.842 55.803 0.012 0.000 0.929 160 Q CB 0.310 29.057 28.738 0.015 0.000 1.701 160 Q HN 0.398 nan 8.270 nan 0.000 0.483 161 V N -1.210 118.708 119.914 0.007 0.000 6.027 161 V HA -0.088 3.843 4.120 -0.316 0.000 0.091 161 V C 1.702 177.798 176.094 0.004 0.000 1.024 161 V CA 0.747 63.051 62.300 0.006 0.000 0.923 161 V CB -0.060 31.767 31.823 0.006 0.000 1.378 161 V HN 0.449 nan 8.190 nan 0.000 0.676 162 T N -0.734 113.822 114.554 0.004 0.000 3.023 162 T HA 0.257 4.417 4.350 -0.316 0.000 0.266 162 T C 1.435 176.136 174.700 0.002 0.000 1.093 162 T CA 1.676 63.777 62.100 0.002 0.000 1.129 162 T CB 0.359 69.229 68.868 0.003 0.000 0.899 162 T HN 1.998 nan 8.240 nan 0.000 0.491 163 G N 0.577 109.378 108.800 0.002 0.000 2.142 163 G HA2 -0.167 3.604 3.960 -0.316 0.000 0.225 163 G HA3 -0.167 3.604 3.960 -0.316 0.000 0.225 163 G C -0.078 174.823 174.900 0.001 0.000 1.015 163 G CA -0.123 44.977 45.100 0.001 0.000 0.716 163 G HN 0.700 nan 8.290 nan 0.000 0.508 164 V N 1.026 120.941 119.914 0.002 0.000 2.509 164 V HA 0.628 4.559 4.120 -0.316 0.000 0.284 164 V C 1.399 177.494 176.094 0.002 0.000 1.047 164 V CA 0.257 62.558 62.300 0.001 0.000 0.952 164 V CB 1.604 33.428 31.823 0.002 0.000 0.988 164 V HN 0.748 nan 8.190 nan 0.000 0.469 165 S N 4.284 119.983 115.700 -0.001 0.000 2.558 165 S HA 0.052 4.332 4.470 -0.316 0.000 0.291 165 S C 1.058 175.656 174.600 -0.003 0.000 1.306 165 S CA 0.221 58.419 58.200 -0.004 0.000 1.056 165 S CB 0.197 63.392 63.200 -0.008 0.000 0.836 165 S HN 0.703 nan 8.310 nan 0.000 0.504 166 R N 2.566 123.063 120.500 -0.004 0.000 2.362 166 R HA 0.248 4.399 4.340 -0.316 0.000 0.227 166 R C 1.557 177.847 176.300 -0.017 0.000 0.905 166 R CA 0.487 56.586 56.100 -0.002 0.000 1.067 166 R CB 0.054 30.361 30.300 0.012 0.000 1.078 166 R HN 0.973 nan 8.270 nan 0.000 0.516 167 G N 1.336 110.118 108.800 -0.030 0.000 2.160 167 G HA2 -0.264 3.507 3.960 -0.316 0.000 0.251 167 G HA3 -0.264 3.507 3.960 -0.316 0.000 0.251 167 G C 0.066 174.910 174.900 -0.093 0.000 1.008 167 G CA 0.459 45.532 45.100 -0.046 0.000 0.724 167 G HN 0.281 nan 8.290 nan 0.000 0.514 168 V N -3.290 116.551 119.914 -0.122 0.000 2.962 168 V HA 1.095 5.025 4.120 -0.316 0.000 0.313 168 V C 0.449 176.370 176.094 -0.289 0.000 1.099 168 V CA 0.129 62.272 62.300 -0.262 0.000 0.971 168 V CB 1.975 33.688 31.823 -0.183 0.000 1.028 168 V HN 1.800 nan 8.190 nan 0.000 0.430 169 G N 1.169 109.645 108.800 -0.541 0.000 2.490 169 G HA2 0.681 4.451 3.960 -0.316 0.000 0.308 169 G HA3 0.681 4.451 3.960 -0.316 0.000 0.308 169 G C -2.136 172.372 174.900 -0.654 0.000 1.286 169 G CA -0.670 44.208 45.100 -0.369 0.000 0.825 169 G HN 0.767 nan 8.290 nan 0.000 0.479 170 F N -0.542 119.276 119.950 -0.221 0.000 2.588 170 F HA 0.780 5.119 4.527 -0.314 0.000 0.314 170 F C -0.277 175.356 175.800 -0.279 0.000 1.069 170 F CA -0.932 56.951 58.000 -0.196 0.000 0.931 170 F CB 2.611 41.572 39.000 -0.065 0.000 1.260 170 F HN 0.132 nan 8.300 nan 0.000 0.465 171 I N 2.396 122.892 120.570 -0.124 0.000 2.548 171 I HA 0.327 4.307 4.170 -0.316 0.000 0.287 171 I C -0.846 175.157 176.117 -0.191 0.000 1.103 171 I CA -0.469 60.633 61.300 -0.330 0.000 1.049 171 I CB 2.056 39.601 38.000 -0.758 0.000 1.232 171 I HN 0.608 nan 8.210 nan 0.000 0.429 172 R N 5.664 126.066 120.500 -0.164 0.000 2.343 172 R HA 0.587 4.737 4.340 -0.316 0.000 0.320 172 R C -1.359 174.886 176.300 -0.092 0.000 0.956 172 R CA -0.387 55.693 56.100 -0.035 0.000 0.836 172 R CB 1.233 31.538 30.300 0.008 0.000 1.151 172 R HN 0.253 nan 8.270 nan 0.000 0.450 173 F N 1.585 121.578 119.950 0.073 0.000 2.368 173 F HA 0.088 4.425 4.527 -0.315 0.000 0.315 173 F C 1.704 177.552 175.800 0.081 0.000 1.145 173 F CA -0.164 57.889 58.000 0.088 0.000 1.095 173 F CB 0.824 39.891 39.000 0.112 0.000 1.286 173 F HN 0.616 nan 8.300 nan 0.000 0.530 174 D N 0.347 120.942 120.400 0.325 0.000 2.084 174 D HA -0.103 4.347 4.640 -0.316 0.000 0.196 174 D C 0.046 176.454 176.300 0.179 0.000 0.985 174 D CA 1.604 55.723 54.000 0.199 0.000 0.826 174 D CB 0.219 41.123 40.800 0.174 0.000 0.978 174 D HN 0.111 nan 8.370 nan 0.000 0.456 175 K N 0.296 120.808 120.400 0.186 0.000 2.207 175 K HA 0.248 4.378 4.320 -0.316 0.000 0.255 175 K C 0.844 177.523 176.600 0.131 0.000 0.941 175 K CA -0.593 55.769 56.287 0.126 0.000 0.825 175 K CB 1.824 34.373 32.500 0.082 0.000 1.119 175 K HN -0.033 nan 8.250 nan 0.000 0.430 176 R N 1.945 122.517 120.500 0.120 0.000 2.105 176 R HA -0.073 4.077 4.340 -0.316 0.000 0.239 176 R C 1.687 178.062 176.300 0.125 0.000 1.135 176 R CA 1.362 57.554 56.100 0.154 0.000 0.967 176 R CB -0.093 30.265 30.300 0.097 0.000 0.861 176 R HN 0.603 nan 8.270 nan 0.000 0.442 177 I N 0.735 121.343 120.570 0.062 0.000 2.286 177 I HA -0.254 3.726 4.170 -0.316 0.000 0.248 177 I C 1.835 177.924 176.117 -0.047 0.000 1.115 177 I CA 1.513 62.830 61.300 0.027 0.000 1.392 177 I CB -0.355 37.657 38.000 0.019 0.000 1.065 177 I HN 0.308 nan 8.210 nan 0.000 0.418 178 E N 1.161 121.293 120.200 -0.114 0.000 2.150 178 E HA -0.160 4.000 4.350 -0.316 0.000 0.193 178 E C 2.358 178.553 176.600 -0.676 0.000 0.985 178 E CA 1.184 57.372 56.400 -0.353 0.000 0.814 178 E CB -0.161 29.311 29.700 -0.381 0.000 0.752 178 E HN 0.525 nan 8.360 nan 0.000 0.466 179 A N 1.605 124.178 122.820 -0.412 0.000 1.968 179 A HA -0.180 3.950 4.320 -0.316 0.000 0.217 179 A C 1.961 179.400 177.584 -0.242 0.000 1.169 179 A CA 0.984 52.869 52.037 -0.254 0.000 0.638 179 A CB -0.182 18.919 19.000 0.169 0.000 0.812 179 A HN 0.088 nan 8.150 nan 0.000 0.446 180 E N 0.193 120.348 120.200 -0.075 0.000 2.051 180 E HA -0.183 3.978 4.350 -0.316 0.000 0.192 180 E C 1.768 178.279 176.600 -0.149 0.000 0.991 180 E CA 1.168 57.550 56.400 -0.029 0.000 0.799 180 E CB -0.312 29.444 29.700 0.093 0.000 0.748 180 E HN 0.580 nan 8.360 nan 0.000 0.449 181 E N 0.720 120.814 120.200 -0.177 0.000 2.153 181 E HA -0.117 4.043 4.350 -0.316 0.000 0.194 181 E C 1.988 178.271 176.600 -0.528 0.000 0.988 181 E CA 0.914 57.196 56.400 -0.196 0.000 0.811 181 E CB -0.188 29.490 29.700 -0.037 0.000 0.746 181 E HN 0.221 nan 8.360 nan 0.000 0.466 182 A N 0.993 123.412 122.820 -0.668 0.000 1.930 182 A HA -0.090 4.040 4.320 -0.316 0.000 0.217 182 A C 2.289 179.557 177.584 -0.527 0.000 1.175 182 A CA 0.738 52.219 52.037 -0.926 0.000 0.627 182 A CB -0.454 18.412 19.000 -0.223 0.000 0.815 182 A HN 0.137 nan 8.150 nan 0.000 0.443 183 I N -0.358 120.013 120.570 -0.332 0.000 2.163 183 I HA -0.228 3.752 4.170 -0.316 0.000 0.240 183 I C 2.276 178.269 176.117 -0.207 0.000 1.081 183 I CA 1.195 62.355 61.300 -0.233 0.000 1.353 183 I CB -0.268 37.577 38.000 -0.258 0.000 1.054 183 I HN 0.169 nan 8.210 nan 0.000 0.407 184 K N 1.017 121.299 120.400 -0.197 0.000 2.063 184 K HA -0.133 3.998 4.320 -0.316 0.000 0.208 184 K C 2.053 178.565 176.600 -0.146 0.000 1.048 184 K CA 1.739 57.947 56.287 -0.131 0.000 0.928 184 K CB -1.125 31.321 32.500 -0.091 0.000 0.713 184 K HN 0.448 nan 8.250 nan 0.000 0.442 185 G N 0.456 109.099 108.800 -0.261 0.000 2.430 185 G HA2 -0.079 3.691 3.960 -0.316 0.000 0.216 185 G HA3 -0.079 3.691 3.960 -0.316 0.000 0.216 185 G C 1.511 176.315 174.900 -0.160 0.000 1.146 185 G CA 0.233 45.223 45.100 -0.182 0.000 0.793 185 G HN 0.186 nan 8.290 nan 0.000 0.537 186 L N -0.584 120.477 121.223 -0.270 0.000 2.642 186 L HA 0.256 4.406 4.340 -0.316 0.000 0.233 186 L C 0.627 177.432 176.870 -0.108 0.000 1.077 186 L CA -0.408 54.315 54.840 -0.196 0.000 0.879 186 L CB 0.070 41.915 42.059 -0.357 0.000 1.151 186 L HN 0.016 nan 8.230 nan 0.000 0.495 187 N N 1.330 119.973 118.700 -0.096 0.000 2.440 187 N HA 0.156 4.706 4.740 -0.316 0.000 0.265 187 N C 1.080 176.567 175.510 -0.037 0.000 1.239 187 N CA 1.365 54.386 53.050 -0.050 0.000 0.909 187 N CB 0.690 39.146 38.487 -0.052 0.000 1.066 187 N HN 0.332 nan 8.380 nan 0.000 0.474 188 G N 1.775 110.561 108.800 -0.022 0.000 2.179 188 G HA2 -0.235 3.536 3.960 -0.316 0.000 0.260 188 G HA3 -0.235 3.536 3.960 -0.316 0.000 0.260 188 G C -0.155 174.733 174.900 -0.018 0.000 0.977 188 G CA 0.087 45.177 45.100 -0.016 0.000 0.641 188 G HN 0.627 nan 8.290 nan 0.000 0.533 189 Q N -0.036 119.748 119.800 -0.027 0.000 2.193 189 Q HA 0.546 4.696 4.340 -0.316 0.000 0.246 189 Q C 0.110 176.097 176.000 -0.021 0.000 0.959 189 Q CA -0.292 55.495 55.803 -0.026 0.000 0.904 189 Q CB 1.036 29.753 28.738 -0.035 0.000 1.238 189 Q HN 0.396 nan 8.270 nan 0.000 0.469 190 K N 2.702 123.092 120.400 -0.017 0.000 2.316 190 K HA 0.337 4.467 4.320 -0.316 0.000 0.267 190 K C -2.212 174.378 176.600 -0.016 0.000 1.025 190 K CA -1.589 54.690 56.287 -0.013 0.000 0.896 190 K CB 1.042 33.536 32.500 -0.009 0.000 1.124 190 K HN 0.339 nan 8.250 nan 0.000 0.451 191 P HA -0.037 nan 4.420 nan 0.000 0.271 191 P C -0.370 176.925 177.300 -0.010 0.000 1.233 191 P CA -0.239 62.851 63.100 -0.017 0.000 0.764 191 P CB 0.575 32.268 31.700 -0.010 0.000 0.825 192 S N 2.285 117.978 115.700 -0.011 0.000 4.448 192 S HA -0.052 4.229 4.470 -0.316 0.000 0.534 192 S C 1.401 175.998 174.600 -0.005 0.000 1.024 192 S CA 0.324 58.519 58.200 -0.008 0.000 0.994 192 S CB -1.492 61.702 63.200 -0.009 0.000 0.900 192 S HN 1.120 nan 8.310 nan 0.000 0.467 193 G N 1.988 110.785 108.800 -0.004 0.000 2.241 193 G HA2 0.003 3.773 3.960 -0.316 0.000 0.244 193 G HA3 0.003 3.773 3.960 -0.316 0.000 0.244 193 G C 0.311 175.210 174.900 -0.002 0.000 0.998 193 G CA -0.062 45.036 45.100 -0.003 0.000 0.621 193 G HN 2.084 nan 8.290 nan 0.000 0.519 194 A N 0.784 123.602 122.820 -0.003 0.000 2.409 194 A HA 0.651 4.781 4.320 -0.316 0.000 0.262 194 A C 1.583 179.165 177.584 -0.003 0.000 1.113 194 A CA 1.428 53.464 52.037 -0.002 0.000 0.790 194 A CB 0.403 19.402 19.000 -0.002 0.000 1.046 194 A HN 1.427 nan 8.150 nan 0.000 0.496 195 T N -0.368 114.185 114.554 -0.002 0.000 3.043 195 T HA 0.100 4.261 4.350 -0.316 0.000 0.263 195 T C 0.373 175.072 174.700 -0.002 0.000 1.094 195 T CA 0.700 62.799 62.100 -0.002 0.000 1.127 195 T CB -0.014 68.853 68.868 -0.001 0.000 0.905 195 T HN 0.582 nan 8.240 nan 0.000 0.490 196 E N 2.200 122.398 120.200 -0.002 0.000 2.244 196 E HA 0.479 4.640 4.350 -0.316 0.000 0.266 196 E C -2.808 173.790 176.600 -0.003 0.000 0.914 196 E CA -2.847 53.551 56.400 -0.002 0.000 0.794 196 E CB 1.852 31.551 29.700 -0.002 0.000 1.210 196 E HN 0.203 nan 8.360 nan 0.000 0.414 197 P HA 0.326 nan 4.420 nan 0.000 0.282 197 P C -0.080 177.217 177.300 -0.004 0.000 1.249 197 P CA -0.446 62.651 63.100 -0.005 0.000 0.806 197 P CB 0.914 32.610 31.700 -0.006 0.000 0.984 198 I N -1.052 119.515 120.570 -0.004 0.000 2.664 198 I HA 0.572 4.552 4.170 -0.316 0.000 0.308 198 I C -0.506 175.611 176.117 0.001 0.000 0.984 198 I CA -0.583 60.718 61.300 0.001 0.000 1.213 198 I CB 1.580 39.592 38.000 0.019 0.000 1.379 198 I HN 0.090 nan 8.210 nan 0.000 0.501 199 T N 4.046 118.600 114.554 -0.001 0.000 2.797 199 T HA 0.586 4.746 4.350 -0.316 0.000 0.279 199 T C -0.444 174.258 174.700 0.005 0.000 0.991 199 T CA -0.439 61.665 62.100 0.006 0.000 0.979 199 T CB 1.658 70.539 68.868 0.022 0.000 0.943 199 T HN 0.444 nan 8.240 nan 0.000 0.444 200 V N 4.787 124.707 119.914 0.010 0.000 2.483 200 V HA 0.640 4.570 4.120 -0.316 0.000 0.297 200 V C -0.285 175.789 176.094 -0.034 0.000 1.027 200 V CA -0.960 61.344 62.300 0.008 0.000 0.855 200 V CB 1.428 33.288 31.823 0.061 0.000 0.995 200 V HN 0.943 nan 8.190 nan 0.000 0.424 201 K N 3.059 123.442 120.400 -0.028 0.000 2.533 201 K HA 0.683 4.813 4.320 -0.316 0.000 0.272 201 K C -1.187 175.393 176.600 -0.033 0.000 0.985 201 K CA -0.922 55.344 56.287 -0.035 0.000 0.876 201 K CB 1.823 34.365 32.500 0.070 0.000 1.452 201 K HN 0.236 nan 8.250 nan 0.000 0.439 202 F N 1.749 121.753 119.950 0.091 0.000 2.529 202 F HA 0.201 4.537 4.527 -0.319 0.000 0.365 202 F C 1.381 177.253 175.800 0.120 0.000 1.102 202 F CA 0.298 58.359 58.000 0.102 0.000 1.271 202 F CB 0.830 39.874 39.000 0.074 0.000 1.120 202 F HN 0.778 nan 8.300 nan 0.000 0.579 203 A N 0.000 123.033 122.820 0.356 0.000 2.254 203 A HA 0.000 4.130 4.320 -0.316 0.000 0.244 203 A CA 0.000 52.232 52.037 0.324 0.000 0.836 203 A CB 0.000 19.242 19.000 0.404 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486