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 2q9i_1_C DATA FIRST_RESID 102 DATA SEQUENCE THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD TVQIHDITGK DATA SEQUENCE DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW TVFQKRLDGS DATA SEQUENCE VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA IPYALRVELE DATA SEQUENCE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD GFDFGDDPSD DATA SEQUENCE KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA GHLNGVYYQG DATA SEQUENCE GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR LT 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 102 T HA 0.000 nan 4.350 nan 0.000 0.228 102 T C 0.000 174.816 174.700 0.194 0.000 1.109 102 T CA 0.000 62.133 62.100 0.056 0.000 1.349 102 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 103 H N 2.276 121.353 119.070 0.011 0.000 2.882 103 H HA 0.467 5.023 4.556 -0.000 0.000 0.258 103 H C -0.094 175.240 175.328 0.010 0.000 1.579 103 H CA 0.148 56.208 56.048 0.020 0.000 1.340 103 H CB -0.006 29.771 29.762 0.025 0.000 1.645 103 H HN 0.732 nan 8.280 nan 0.000 0.541 104 D N -1.188 119.275 120.400 0.104 0.000 2.335 104 D HA -0.120 4.520 4.640 -0.000 0.000 0.284 104 D C 1.760 178.044 176.300 -0.025 0.000 1.096 104 D CA 0.154 54.174 54.000 0.034 0.000 0.844 104 D CB -0.054 40.756 40.800 0.016 0.000 1.454 104 D HN 0.274 nan 8.370 nan 0.000 0.526 105 S N -0.009 115.674 115.700 -0.028 0.000 2.469 105 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 105 S C 1.715 176.169 174.600 -0.243 0.000 0.998 105 S CA 1.130 59.255 58.200 -0.126 0.000 0.957 105 S CB -0.435 62.736 63.200 -0.048 0.000 0.764 105 S HN 0.191 nan 8.310 nan 0.000 0.514 106 S N 1.708 117.389 115.700 -0.031 0.000 2.404 106 S HA 0.213 4.683 4.470 -0.000 0.000 0.223 106 S C 1.539 176.179 174.600 0.067 0.000 1.040 106 S CA 0.604 58.893 58.200 0.147 0.000 0.957 106 S CB -0.411 62.870 63.200 0.135 0.000 0.826 106 S HN 0.412 nan 8.310 nan 0.000 0.491 107 I N 2.390 122.967 120.570 0.012 0.000 2.623 107 I HA -0.166 4.004 4.170 -0.000 0.000 0.261 107 I C 2.195 178.291 176.117 -0.035 0.000 1.204 107 I CA 1.137 62.437 61.300 0.001 0.000 1.444 107 I CB -0.553 37.442 38.000 -0.009 0.000 1.094 107 I HN 0.139 nan 8.210 nan 0.000 0.451 108 R N -1.001 119.423 120.500 -0.126 0.000 2.057 108 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 108 R C 2.296 178.525 176.300 -0.118 0.000 1.136 108 R CA 1.357 57.350 56.100 -0.178 0.000 0.952 108 R CB -0.616 29.483 30.300 -0.335 0.000 0.848 108 R HN 0.224 nan 8.270 nan 0.000 0.430 109 Y N 0.851 121.158 120.300 0.011 0.000 2.114 109 Y HA -0.201 4.348 4.550 -0.000 0.000 0.282 109 Y C 1.805 177.725 175.900 0.033 0.000 1.165 109 Y CA 1.012 59.122 58.100 0.016 0.000 1.148 109 Y CB -0.518 37.945 38.460 0.004 0.000 0.972 109 Y HN -0.027 nan 8.280 nan 0.000 0.504 110 L N -0.176 121.165 121.223 0.196 0.000 2.675 110 L HA -0.070 4.270 4.340 -0.000 0.000 0.238 110 L C 1.823 178.777 176.870 0.140 0.000 1.155 110 L CA 1.066 55.993 54.840 0.144 0.000 0.881 110 L CB -0.765 41.354 42.059 0.100 0.000 1.008 110 L HN 0.210 nan 8.230 nan 0.000 0.443 111 Q N -0.833 119.039 119.800 0.121 0.000 2.580 111 Q HA 0.047 4.387 4.340 -0.000 0.000 0.239 111 Q C 1.897 177.986 176.000 0.148 0.000 0.873 111 Q CA 0.518 56.400 55.803 0.132 0.000 0.951 111 Q CB 0.303 29.069 28.738 0.046 0.000 1.172 111 Q HN 0.449 nan 8.270 nan 0.000 0.616 112 E N 0.235 120.495 120.200 0.100 0.000 2.160 112 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 112 E C 1.408 178.067 176.600 0.099 0.000 0.991 112 E CA 1.012 57.464 56.400 0.087 0.000 0.810 112 E CB 0.094 29.850 29.700 0.093 0.000 0.742 112 E HN 0.319 nan 8.360 nan 0.000 0.466 113 I N -0.063 120.584 120.570 0.128 0.000 2.385 113 I HA -0.165 4.005 4.170 -0.000 0.000 0.244 113 I C 2.310 178.487 176.117 0.100 0.000 1.089 113 I CA 0.876 62.238 61.300 0.104 0.000 1.410 113 I CB -1.044 37.024 38.000 0.113 0.000 1.117 113 I HN 0.114 nan 8.210 nan 0.000 0.429 114 Y N 2.967 123.285 120.300 0.030 0.000 2.030 114 Y HA -0.304 4.246 4.550 -0.000 0.000 0.274 114 Y C 2.435 178.344 175.900 0.015 0.000 1.153 114 Y CA 2.117 60.229 58.100 0.020 0.000 1.115 114 Y CB -0.511 37.960 38.460 0.019 0.000 0.969 114 Y HN 0.208 nan 8.280 nan 0.000 0.488 115 N N 0.174 118.936 118.700 0.102 0.000 2.272 115 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 115 N C 2.061 177.524 175.510 -0.078 0.000 1.014 115 N CA 1.429 54.469 53.050 -0.017 0.000 0.870 115 N CB -0.467 38.092 38.487 0.120 0.000 0.975 115 N HN 0.614 nan 8.380 nan 0.000 0.433 116 S N 2.492 118.169 115.700 -0.039 0.000 2.325 116 S HA -0.139 4.331 4.470 -0.000 0.000 0.213 116 S C 1.618 176.177 174.600 -0.069 0.000 1.031 116 S CA 1.252 59.431 58.200 -0.034 0.000 0.984 116 S CB -0.738 62.462 63.200 -0.000 0.000 0.939 116 S HN 0.394 nan 8.310 nan 0.000 0.438 117 N N 2.534 121.189 118.700 -0.074 0.000 2.585 117 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 117 N C 1.287 176.715 175.510 -0.136 0.000 1.102 117 N CA 1.234 54.235 53.050 -0.082 0.000 0.920 117 N CB -0.972 37.480 38.487 -0.059 0.000 0.963 117 N HN 0.595 nan 8.380 nan 0.000 0.447 118 N N 0.324 118.891 118.700 -0.222 0.000 2.290 118 N HA -0.152 4.588 4.740 -0.000 0.000 0.179 118 N C 1.513 176.929 175.510 -0.158 0.000 1.016 118 N CA 0.847 53.727 53.050 -0.282 0.000 0.871 118 N CB 0.005 38.170 38.487 -0.537 0.000 0.987 118 N HN 0.452 nan 8.380 nan 0.000 0.431 119 Q N 1.250 120.980 119.800 -0.117 0.000 2.123 119 Q HA 0.028 4.368 4.340 -0.000 0.000 0.199 119 Q C 1.691 177.658 176.000 -0.055 0.000 0.966 119 Q CA 1.336 57.098 55.803 -0.068 0.000 0.845 119 Q CB -0.012 28.698 28.738 -0.047 0.000 0.907 119 Q HN 0.087 nan 8.270 nan 0.000 0.439 120 K N 0.394 120.759 120.400 -0.057 0.000 2.152 120 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 120 K C 2.022 178.597 176.600 -0.042 0.000 1.048 120 K CA 1.382 57.644 56.287 -0.043 0.000 0.933 120 K CB -0.322 32.154 32.500 -0.040 0.000 0.721 120 K HN 0.398 nan 8.250 nan 0.000 0.447 121 I N 0.898 121.434 120.570 -0.057 0.000 2.361 121 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 121 I C 2.175 178.270 176.117 -0.037 0.000 1.133 121 I CA 0.844 62.114 61.300 -0.049 0.000 1.413 121 I CB -0.238 37.724 38.000 -0.063 0.000 1.073 121 I HN -0.138 nan 8.210 nan 0.000 0.424 122 V N 0.833 120.724 119.914 -0.039 0.000 2.453 122 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 122 V C 1.760 177.841 176.094 -0.021 0.000 1.048 122 V CA 1.912 64.195 62.300 -0.028 0.000 1.049 122 V CB -0.874 30.932 31.823 -0.028 0.000 0.672 122 V HN 0.486 nan 8.190 nan 0.000 0.457 123 N N -0.010 118.676 118.700 -0.022 0.000 2.457 123 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 123 N C 1.621 177.122 175.510 -0.015 0.000 1.050 123 N CA 0.387 53.427 53.050 -0.017 0.000 0.906 123 N CB 0.029 38.507 38.487 -0.017 0.000 0.968 123 N HN 0.292 nan 8.380 nan 0.000 0.445 124 L N 1.808 123.020 121.223 -0.018 0.000 2.095 124 L HA -0.003 4.337 4.340 -0.000 0.000 0.204 124 L C 1.597 178.459 176.870 -0.013 0.000 1.080 124 L CA 1.653 56.484 54.840 -0.015 0.000 0.759 124 L CB -0.238 41.810 42.059 -0.018 0.000 0.914 124 L HN -0.080 nan 8.230 nan 0.000 0.439 125 K N -0.556 119.836 120.400 -0.014 0.000 2.362 125 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 125 K C 1.758 178.352 176.600 -0.009 0.000 1.046 125 K CA 0.766 57.046 56.287 -0.011 0.000 0.952 125 K CB -0.005 32.488 32.500 -0.012 0.000 0.753 125 K HN 0.366 nan 8.250 nan 0.000 0.466 126 E N 1.463 121.657 120.200 -0.010 0.000 2.016 126 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 126 E C 1.812 178.408 176.600 -0.007 0.000 0.985 126 E CA 1.246 57.641 56.400 -0.008 0.000 0.802 126 E CB -0.026 29.669 29.700 -0.009 0.000 0.762 126 E HN 0.288 nan 8.360 nan 0.000 0.448 127 K N 0.681 121.076 120.400 -0.008 0.000 2.148 127 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 127 K C 2.279 178.875 176.600 -0.007 0.000 1.050 127 K CA 0.704 56.987 56.287 -0.007 0.000 0.942 127 K CB -0.088 32.408 32.500 -0.008 0.000 0.724 127 K HN -0.075 nan 8.250 nan 0.000 0.446 128 V N 1.625 121.535 119.914 -0.007 0.000 2.261 128 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 128 V C 2.408 178.499 176.094 -0.006 0.000 1.047 128 V CA 2.122 64.418 62.300 -0.006 0.000 1.015 128 V CB -0.618 31.200 31.823 -0.007 0.000 0.642 128 V HN 0.368 nan 8.190 nan 0.000 0.446 129 A N -1.090 121.727 122.820 -0.006 0.000 1.908 129 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 129 A C 2.135 179.716 177.584 -0.005 0.000 1.181 129 A CA 2.022 54.056 52.037 -0.005 0.000 0.627 129 A CB -0.527 18.470 19.000 -0.005 0.000 0.818 129 A HN 0.649 nan 8.150 nan 0.000 0.445 130 Q N -1.322 118.475 119.800 -0.005 0.000 2.170 130 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 130 Q C 2.058 178.055 176.000 -0.004 0.000 0.976 130 Q CA 1.406 57.206 55.803 -0.005 0.000 0.858 130 Q CB -0.277 28.458 28.738 -0.005 0.000 0.907 130 Q HN 0.608 nan 8.270 nan 0.000 0.433 131 L N 0.942 122.162 121.223 -0.005 0.000 2.072 131 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 131 L C 2.190 179.058 176.870 -0.004 0.000 1.079 131 L CA 1.708 56.545 54.840 -0.004 0.000 0.752 131 L CB -0.343 41.713 42.059 -0.005 0.000 0.906 131 L HN 0.154 nan 8.230 nan 0.000 0.436 132 E N -0.424 119.773 120.200 -0.004 0.000 2.097 132 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 132 E C 1.992 178.590 176.600 -0.004 0.000 1.000 132 E CA 1.315 57.713 56.400 -0.004 0.000 0.804 132 E CB -0.184 29.514 29.700 -0.003 0.000 0.740 132 E HN 0.615 nan 8.360 nan 0.000 0.454 133 A N 0.374 123.192 122.820 -0.004 0.000 2.121 133 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 133 A C 1.956 179.538 177.584 -0.004 0.000 1.154 133 A CA 0.876 52.911 52.037 -0.004 0.000 0.679 133 A CB -0.127 18.871 19.000 -0.004 0.000 0.795 133 A HN 0.244 nan 8.150 nan 0.000 0.458 134 Q N -1.241 118.557 119.800 -0.004 0.000 2.250 134 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 134 Q C 0.896 176.893 176.000 -0.004 0.000 0.941 134 Q CA 0.934 56.734 55.803 -0.004 0.000 0.872 134 Q CB -0.034 28.701 28.738 -0.004 0.000 0.965 134 Q HN 0.646 nan 8.270 nan 0.000 0.480 135 C N 1.860 121.158 119.300 -0.004 0.000 2.336 135 C HA 0.261 4.721 4.460 -0.000 0.000 0.332 135 C C 1.641 176.629 174.990 -0.003 0.000 1.375 135 C CA -0.493 58.523 59.018 -0.004 0.000 1.785 135 C CB -0.590 27.148 27.740 -0.003 0.000 2.407 135 C HN 0.332 nan 8.230 nan 0.000 0.562 136 Q N 0.469 120.267 119.800 -0.004 0.000 2.373 136 Q HA 0.143 4.483 4.340 -0.000 0.000 0.210 136 Q C 1.041 177.038 176.000 -0.004 0.000 0.913 136 Q CA 0.663 56.464 55.803 -0.003 0.000 0.911 136 Q CB 0.236 28.972 28.738 -0.003 0.000 1.040 136 Q HN 0.660 nan 8.270 nan 0.000 0.521 137 E N 1.821 122.018 120.200 -0.005 0.000 2.391 137 E HA 0.171 4.521 4.350 -0.000 0.000 0.255 137 E C -1.707 174.890 176.600 -0.005 0.000 1.187 137 E CA -0.987 55.410 56.400 -0.005 0.000 0.941 137 E CB 0.296 29.992 29.700 -0.006 0.000 1.010 137 E HN 0.146 nan 8.360 nan 0.000 0.458 138 P HA 0.350 nan 4.420 nan 0.000 0.314 138 P C -0.656 176.641 177.300 -0.006 0.000 1.306 138 P CA -0.517 62.580 63.100 -0.005 0.000 0.782 138 P CB 0.685 32.383 31.700 -0.005 0.000 1.337 139 C N -0.316 118.980 119.300 -0.006 0.000 2.463 139 C HA 0.362 4.822 4.460 -0.000 0.000 0.380 139 C C 0.840 175.824 174.990 -0.010 0.000 1.264 139 C CA -0.390 58.624 59.018 -0.008 0.000 2.161 139 C CB -0.488 27.248 27.740 -0.007 0.000 2.515 139 C HN 0.481 nan 8.230 nan 0.000 0.565 140 K N 1.858 122.251 120.400 -0.012 0.000 2.383 140 K HA 0.078 4.398 4.320 -0.000 0.000 0.286 140 K C -0.220 176.370 176.600 -0.016 0.000 1.051 140 K CA 0.142 56.420 56.287 -0.015 0.000 0.974 140 K CB 0.221 32.712 32.500 -0.016 0.000 0.968 140 K HN 0.661 nan 8.250 nan 0.000 0.475 141 D N 2.781 123.170 120.400 -0.019 0.000 2.295 141 D HA -0.018 4.622 4.640 -0.000 0.000 0.248 141 D C 1.104 177.389 176.300 -0.024 0.000 1.154 141 D CA -0.107 53.882 54.000 -0.019 0.000 0.857 141 D CB 1.456 42.245 40.800 -0.018 0.000 1.117 141 D HN 0.674 nan 8.370 nan 0.000 0.468 142 T N 0.294 114.836 114.554 -0.020 0.000 2.929 142 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 142 T C 1.099 175.784 174.700 -0.024 0.000 1.085 142 T CA 0.737 62.825 62.100 -0.020 0.000 1.125 142 T CB -0.408 68.453 68.868 -0.012 0.000 0.874 142 T HN 0.210 nan 8.240 nan 0.000 0.494 143 V N 0.167 120.066 119.914 -0.025 0.000 2.461 143 V HA 0.632 4.752 4.120 -0.000 0.000 0.275 143 V C -0.833 175.226 176.094 -0.058 0.000 1.047 143 V CA -0.960 61.322 62.300 -0.029 0.000 0.955 143 V CB 0.748 32.562 31.823 -0.016 0.000 0.988 143 V HN 0.470 nan 8.190 nan 0.000 0.471 144 Q N 4.552 124.298 119.800 -0.090 0.000 2.397 144 Q HA 0.680 5.020 4.340 -0.000 0.000 0.275 144 Q C -1.168 174.707 176.000 -0.208 0.000 1.090 144 Q CA -0.700 55.012 55.803 -0.151 0.000 0.809 144 Q CB 3.252 31.873 28.738 -0.194 0.000 1.362 144 Q HN 0.827 nan 8.270 nan 0.000 0.431 145 I N 2.056 122.480 120.570 -0.243 0.000 2.354 145 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 145 I C -0.469 175.435 176.117 -0.355 0.000 0.989 145 I CA -0.818 60.299 61.300 -0.306 0.000 1.188 145 I CB 0.930 38.701 38.000 -0.381 0.000 1.342 145 I HN 0.577 nan 8.210 nan 0.000 0.457 146 H N 3.733 122.484 119.070 -0.532 0.000 2.771 146 H HA 0.014 4.570 4.556 -0.000 0.000 0.364 146 H C 0.128 175.313 175.328 -0.239 0.000 1.133 146 H CA 0.230 55.994 56.048 -0.474 0.000 1.423 146 H CB 0.520 29.722 29.762 -0.933 0.000 1.425 146 H HN 0.499 nan 8.280 nan 0.000 0.606 147 D N 0.953 121.345 120.400 -0.013 0.000 2.363 147 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 147 D C 0.194 176.562 176.300 0.114 0.000 0.994 147 D CA 0.388 54.417 54.000 0.048 0.000 0.890 147 D CB 0.101 40.916 40.800 0.026 0.000 0.906 147 D HN 0.396 nan 8.370 nan 0.000 0.530 148 I N 0.357 121.036 120.570 0.182 0.000 2.581 148 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 148 I C 0.389 176.637 176.117 0.218 0.000 1.047 148 I CA 0.031 61.450 61.300 0.197 0.000 1.374 148 I CB 1.368 39.505 38.000 0.227 0.000 1.423 148 I HN -0.215 nan 8.210 nan 0.000 0.549 149 T N 2.855 117.486 114.554 0.128 0.000 2.896 149 T HA 0.754 5.104 4.350 -0.000 0.000 0.297 149 T C -0.114 174.604 174.700 0.030 0.000 1.108 149 T CA -0.652 61.507 62.100 0.098 0.000 1.004 149 T CB 2.213 71.134 68.868 0.088 0.000 1.159 149 T HN 0.948 nan 8.240 nan 0.000 0.499 150 G N 0.270 109.067 108.800 -0.005 0.000 2.634 150 G HA2 0.442 4.402 3.960 -0.000 0.000 0.309 150 G HA3 0.442 4.402 3.960 -0.000 0.000 0.309 150 G C -0.448 174.426 174.900 -0.043 0.000 1.299 150 G CA -0.766 44.317 45.100 -0.028 0.000 0.798 150 G HN 0.537 nan 8.290 nan 0.000 0.490 151 K N -0.021 120.360 120.400 -0.031 0.000 2.400 151 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 151 K C -0.229 176.367 176.600 -0.006 0.000 1.033 151 K CA 0.981 57.257 56.287 -0.018 0.000 1.021 151 K CB 0.193 32.699 32.500 0.010 0.000 0.808 151 K HN 0.631 nan 8.250 nan 0.000 0.505 152 D N -2.923 117.466 120.400 -0.020 0.000 2.926 152 D HA -0.030 4.610 4.640 -0.000 0.000 0.282 152 D C 0.346 176.611 176.300 -0.058 0.000 1.201 152 D CA -0.743 53.257 54.000 0.001 0.000 0.735 152 D CB 0.005 40.879 40.800 0.123 0.000 1.257 152 D HN -0.186 nan 8.370 nan 0.000 0.428 153 c N -0.392 118.170 118.600 -0.063 0.000 2.403 153 c HA -0.121 4.449 4.570 -0.000 0.000 0.282 153 c C 2.374 176.362 174.090 -0.171 0.000 1.297 153 c CA 1.514 57.745 56.329 -0.163 0.000 1.785 153 c CB -1.156 41.285 42.510 -0.114 0.000 1.963 153 c HN 0.618 nan 8.230 nan 0.000 0.507 154 Q N 1.510 121.239 119.800 -0.118 0.000 2.020 154 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 154 Q C 1.856 177.780 176.000 -0.126 0.000 0.974 154 Q CA 1.995 57.712 55.803 -0.143 0.000 0.829 154 Q CB -0.640 28.003 28.738 -0.157 0.000 0.894 154 Q HN 0.579 nan 8.270 nan 0.000 0.433 155 D N -0.134 120.208 120.400 -0.096 0.000 2.126 155 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 155 D C 1.858 178.102 176.300 -0.093 0.000 1.001 155 D CA 1.585 55.538 54.000 -0.078 0.000 0.841 155 D CB -0.321 40.448 40.800 -0.052 0.000 0.949 155 D HN 0.419 nan 8.370 nan 0.000 0.446 156 I N 0.336 120.829 120.570 -0.128 0.000 2.264 156 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 156 I C 2.443 178.454 176.117 -0.176 0.000 1.111 156 I CA 1.133 62.334 61.300 -0.165 0.000 1.382 156 I CB -0.236 37.579 38.000 -0.308 0.000 1.060 156 I HN 0.050 nan 8.210 nan 0.000 0.418 157 A N 0.897 123.602 122.820 -0.192 0.000 1.873 157 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 157 A C 1.988 179.511 177.584 -0.101 0.000 1.186 157 A CA 1.705 53.647 52.037 -0.158 0.000 0.616 157 A CB -0.642 18.265 19.000 -0.156 0.000 0.823 157 A HN 0.391 nan 8.150 nan 0.000 0.442 158 N N 0.254 118.898 118.700 -0.094 0.000 2.272 158 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 158 N C 1.241 176.720 175.510 -0.052 0.000 1.014 158 N CA 1.146 54.154 53.050 -0.070 0.000 0.870 158 N CB -0.292 38.154 38.487 -0.070 0.000 0.975 158 N HN 0.551 nan 8.380 nan 0.000 0.433 159 K N -0.452 119.917 120.400 -0.052 0.000 2.525 159 K HA 0.090 4.410 4.320 -0.000 0.000 0.192 159 K C 0.964 177.555 176.600 -0.016 0.000 1.029 159 K CA 0.496 56.766 56.287 -0.029 0.000 1.029 159 K CB 0.358 32.846 32.500 -0.022 0.000 0.814 159 K HN 0.296 nan 8.250 nan 0.000 0.503 160 G N 0.690 109.475 108.800 -0.025 0.000 2.481 160 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.200 160 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.200 160 G C 0.231 175.130 174.900 -0.002 0.000 1.012 160 G CA -0.279 44.816 45.100 -0.009 0.000 0.676 160 G HN 0.403 nan 8.290 nan 0.000 0.488 161 A N 0.533 123.349 122.820 -0.006 0.000 2.603 161 A HA 0.442 4.762 4.320 -0.000 0.000 0.235 161 A C 1.305 178.879 177.584 -0.017 0.000 1.035 161 A CA 1.578 53.622 52.037 0.012 0.000 0.755 161 A CB 0.268 19.219 19.000 -0.081 0.000 0.954 161 A HN 0.303 nan 8.150 nan 0.000 0.511 162 K N 0.187 120.600 120.400 0.021 0.000 2.464 162 K HA 0.078 4.398 4.320 -0.000 0.000 0.206 162 K C 0.365 176.969 176.600 0.008 0.000 1.186 162 K CA 0.360 56.651 56.287 0.007 0.000 0.990 162 K CB 0.553 33.066 32.500 0.022 0.000 1.003 162 K HN 0.962 nan 8.250 nan 0.000 0.562 163 Q N 0.283 120.096 119.800 0.021 0.000 2.351 163 Q HA 0.414 4.754 4.340 -0.000 0.000 0.273 163 Q C -0.556 175.427 176.000 -0.027 0.000 1.077 163 Q CA -0.551 55.262 55.803 0.016 0.000 0.843 163 Q CB 1.345 30.121 28.738 0.063 0.000 1.367 163 Q HN -0.235 nan 8.270 nan 0.000 0.449 164 S N -0.232 115.453 115.700 -0.025 0.000 2.576 164 S HA 0.777 5.247 4.470 -0.000 0.000 0.276 164 S C 0.231 174.781 174.600 -0.084 0.000 1.339 164 S CA 0.416 58.551 58.200 -0.108 0.000 1.039 164 S CB 0.764 63.951 63.200 -0.022 0.000 0.902 164 S HN 0.956 nan 8.310 nan 0.000 0.516 165 G N 0.594 109.249 108.800 -0.241 0.000 2.333 165 G HA2 0.289 4.249 3.960 -0.000 0.000 0.288 165 G HA3 0.289 4.249 3.960 -0.000 0.000 0.288 165 G C -1.948 172.935 174.900 -0.029 0.000 1.286 165 G CA -1.117 43.949 45.100 -0.056 0.000 0.865 165 G HN 0.602 nan 8.290 nan 0.000 0.506 166 L N 0.788 122.013 121.223 0.003 0.000 2.265 166 L HA 0.631 4.971 4.340 -0.000 0.000 0.288 166 L C -0.826 175.911 176.870 -0.222 0.000 1.058 166 L CA -0.499 54.326 54.840 -0.024 0.000 0.809 166 L CB 0.592 42.617 42.059 -0.057 0.000 1.179 166 L HN 0.487 nan 8.230 nan 0.000 0.429 167 Y N 1.806 121.985 120.300 -0.201 0.000 2.605 167 Y HA 0.481 5.031 4.550 -0.000 0.000 0.343 167 Y C -0.432 175.324 175.900 -0.240 0.000 1.036 167 Y CA -0.904 57.071 58.100 -0.208 0.000 1.065 167 Y CB 1.799 40.171 38.460 -0.148 0.000 1.288 167 Y HN 0.251 nan 8.280 nan 0.000 0.481 168 F N 3.294 123.298 119.950 0.090 0.000 2.408 168 F HA 0.591 5.118 4.527 -0.000 0.000 0.344 168 F C 0.063 175.789 175.800 -0.123 0.000 1.112 168 F CA -0.821 57.151 58.000 -0.048 0.000 1.096 168 F CB 0.950 39.927 39.000 -0.037 0.000 1.129 168 F HN 0.267 nan 8.300 nan 0.000 0.486 169 I N 1.065 121.574 120.570 -0.101 0.000 2.689 169 I HA 0.609 4.779 4.170 -0.000 0.000 0.299 169 I C -1.289 174.572 176.117 -0.427 0.000 1.059 169 I CA -0.982 60.167 61.300 -0.252 0.000 1.055 169 I CB 2.293 40.109 38.000 -0.307 0.000 1.243 169 I HN 0.523 nan 8.210 nan 0.000 0.425 170 K N 5.960 126.223 120.400 -0.229 0.000 2.675 170 K HA 0.559 4.879 4.320 -0.000 0.000 0.224 170 K C -2.783 173.780 176.600 -0.062 0.000 1.003 170 K CA -1.399 54.798 56.287 -0.150 0.000 1.034 170 K CB 1.315 33.764 32.500 -0.084 0.000 1.218 170 K HN 0.388 nan 8.250 nan 0.000 0.507 171 P HA -0.070 nan 4.420 nan 0.000 0.271 171 P C 0.803 178.112 177.300 0.016 0.000 1.233 171 P CA -0.237 62.872 63.100 0.016 0.000 0.795 171 P CB 0.646 32.378 31.700 0.054 0.000 0.936 172 L N 0.595 121.825 121.223 0.012 0.000 1.915 172 L HA -0.200 4.140 4.340 -0.000 0.000 0.225 172 L C 1.612 178.486 176.870 0.007 0.000 1.084 172 L CA 1.834 56.678 54.840 0.007 0.000 0.788 172 L CB -0.918 41.145 42.059 0.008 0.000 0.892 172 L HN 0.378 nan 8.230 nan 0.000 0.434 173 K N 0.726 121.125 120.400 -0.001 0.000 2.773 173 K HA 0.160 4.480 4.320 -0.000 0.000 0.222 173 K C 0.022 176.629 176.600 0.013 0.000 0.985 173 K CA -0.239 56.049 56.287 0.001 0.000 1.126 173 K CB -0.316 32.178 32.500 -0.012 0.000 0.919 173 K HN 0.255 nan 8.250 nan 0.000 0.487 174 A N 1.950 124.788 122.820 0.030 0.000 2.292 174 A HA 0.209 4.529 4.320 -0.000 0.000 0.319 174 A C 0.163 177.777 177.584 0.051 0.000 1.206 174 A CA -0.957 51.117 52.037 0.061 0.000 0.835 174 A CB 0.330 19.411 19.000 0.134 0.000 1.164 174 A HN 0.393 nan 8.150 nan 0.000 0.505 175 N N 0.851 119.579 118.700 0.047 0.000 2.322 175 N HA 0.313 5.053 4.740 -0.000 0.000 0.216 175 N C -0.337 175.191 175.510 0.030 0.000 1.144 175 N CA -0.042 53.026 53.050 0.030 0.000 0.830 175 N CB 0.479 38.979 38.487 0.022 0.000 1.034 175 N HN 0.555 nan 8.380 nan 0.000 0.484 176 Q N 0.537 120.372 119.800 0.058 0.000 2.507 176 Q HA 0.077 4.417 4.340 -0.000 0.000 0.248 176 Q C -1.653 174.407 176.000 0.100 0.000 0.941 176 Q CA -0.531 55.300 55.803 0.047 0.000 1.003 176 Q CB 1.058 29.823 28.738 0.046 0.000 1.517 176 Q HN 0.428 nan 8.270 nan 0.000 0.443 177 Q N 2.463 122.249 119.800 -0.023 0.000 2.392 177 Q HA 0.590 4.930 4.340 -0.000 0.000 0.262 177 Q C -0.668 175.331 176.000 -0.003 0.000 1.003 177 Q CA -0.176 55.563 55.803 -0.106 0.000 0.888 177 Q CB 0.554 29.130 28.738 -0.270 0.000 1.260 177 Q HN 0.480 nan 8.270 nan 0.000 0.435 178 F N -1.003 118.965 119.950 0.031 0.000 2.631 178 F HA 0.553 5.080 4.527 -0.000 0.000 0.308 178 F C -1.701 174.324 175.800 0.375 0.000 1.097 178 F CA -1.789 56.299 58.000 0.147 0.000 0.952 178 F CB 0.794 39.828 39.000 0.056 0.000 1.307 178 F HN 0.514 nan 8.300 nan 0.000 0.450 179 L N 3.591 125.160 121.223 0.577 0.000 2.397 179 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 179 L C -0.337 176.637 176.870 0.174 0.000 1.148 179 L CA -0.138 54.851 54.840 0.247 0.000 0.825 179 L CB 1.268 43.369 42.059 0.070 0.000 1.117 179 L HN 0.822 nan 8.230 nan 0.000 0.456 180 V N 1.811 121.760 119.914 0.059 0.000 3.206 180 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 180 V C -1.520 174.631 176.094 0.095 0.000 1.257 180 V CA -1.057 61.292 62.300 0.081 0.000 1.057 180 V CB 1.444 33.342 31.823 0.125 0.000 1.075 180 V HN 0.664 nan 8.190 nan 0.000 0.443 181 Y N 1.051 121.368 120.300 0.028 0.000 2.335 181 Y HA 0.741 5.291 4.550 -0.000 0.000 0.339 181 Y C -0.186 175.794 175.900 0.134 0.000 0.987 181 Y CA -0.657 57.498 58.100 0.092 0.000 1.140 181 Y CB 1.107 39.651 38.460 0.140 0.000 1.173 181 Y HN 0.962 nan 8.280 nan 0.000 0.486 182 c N 6.204 124.497 118.600 -0.512 0.000 2.319 182 c HA 0.333 4.903 4.570 -0.000 0.000 0.335 182 c C -0.127 173.629 174.090 -0.557 0.000 1.274 182 c CA -0.769 55.310 56.329 -0.416 0.000 1.806 182 c CB 0.428 42.640 42.510 -0.496 0.000 2.329 182 c HN 0.826 nan 8.230 nan 0.000 0.524 183 E N 3.344 123.439 120.200 -0.175 0.000 2.092 183 E HA 0.533 4.883 4.350 -0.000 0.000 0.271 183 E C -1.192 175.434 176.600 0.044 0.000 0.919 183 E CA -0.144 56.243 56.400 -0.020 0.000 0.760 183 E CB 0.562 30.358 29.700 0.161 0.000 1.106 183 E HN 0.638 nan 8.360 nan 0.000 0.408 184 I N 4.819 125.377 120.570 -0.021 0.000 2.410 184 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 184 I C -0.201 175.931 176.117 0.025 0.000 1.009 184 I CA -0.988 60.306 61.300 -0.010 0.000 1.111 184 I CB 1.375 39.321 38.000 -0.090 0.000 1.262 184 I HN 0.508 nan 8.210 nan 0.000 0.443 185 D N 4.437 124.871 120.400 0.057 0.000 2.478 185 D HA 0.266 4.906 4.640 -0.000 0.000 0.263 185 D C 1.261 177.576 176.300 0.026 0.000 1.153 185 D CA -0.634 53.396 54.000 0.050 0.000 1.038 185 D CB 0.735 41.582 40.800 0.079 0.000 1.120 185 D HN 0.492 nan 8.370 nan 0.000 0.564 186 G N -0.679 108.134 108.800 0.022 0.000 2.446 186 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 186 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 186 G C 1.319 176.223 174.900 0.006 0.000 1.168 186 G CA 1.375 46.482 45.100 0.012 0.000 0.771 186 G HN 0.615 nan 8.290 nan 0.000 0.551 187 S N 0.184 115.891 115.700 0.012 0.000 2.571 187 S HA 0.264 4.734 4.470 -0.000 0.000 0.245 187 S C 1.691 176.284 174.600 -0.011 0.000 0.976 187 S CA 0.962 59.164 58.200 0.003 0.000 0.954 187 S CB -0.658 62.549 63.200 0.012 0.000 0.756 187 S HN 1.691 nan 8.310 nan 0.000 0.535 188 G N 1.378 110.171 108.800 -0.013 0.000 2.256 188 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.272 188 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.272 188 G C -0.454 174.412 174.900 -0.057 0.000 1.076 188 G CA -0.186 44.894 45.100 -0.035 0.000 0.882 188 G HN 0.553 nan 8.290 nan 0.000 0.497 189 N N 0.231 118.907 118.700 -0.041 0.000 2.400 189 N HA 0.567 5.307 4.740 -0.000 0.000 0.288 189 N C 0.378 175.834 175.510 -0.091 0.000 1.024 189 N CA 0.373 53.366 53.050 -0.095 0.000 0.894 189 N CB 1.817 40.268 38.487 -0.059 0.000 1.173 189 N HN 0.470 nan 8.380 nan 0.000 0.487 190 G N 1.723 110.412 108.800 -0.185 0.000 2.800 190 G HA2 0.307 4.267 3.960 -0.000 0.000 0.340 190 G HA3 0.307 4.267 3.960 -0.000 0.000 0.340 190 G C -0.893 173.934 174.900 -0.122 0.000 1.089 190 G CA -0.528 44.486 45.100 -0.144 0.000 1.144 190 G HN 0.461 nan 8.290 nan 0.000 0.461 191 W N 2.078 123.350 121.300 -0.046 0.000 2.345 191 W HA 0.373 5.033 4.660 -0.000 0.000 0.308 191 W C 0.453 176.986 176.519 0.025 0.000 1.273 191 W CA -0.333 57.018 57.345 0.010 0.000 1.243 191 W CB 1.306 30.772 29.460 0.010 0.000 1.260 191 W HN 0.230 nan 8.180 nan 0.000 0.509 192 T N 3.759 118.494 114.554 0.302 0.000 2.727 192 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 192 T C -0.023 174.886 174.700 0.348 0.000 0.942 192 T CA -0.622 61.632 62.100 0.257 0.000 0.997 192 T CB 0.240 69.242 68.868 0.224 0.000 0.917 192 T HN 0.049 nan 8.240 nan 0.000 0.487 193 V N 5.421 125.549 119.914 0.357 0.000 2.498 193 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 193 V C 0.615 176.967 176.094 0.430 0.000 1.048 193 V CA -0.351 62.144 62.300 0.324 0.000 0.967 193 V CB 0.221 32.279 31.823 0.392 0.000 0.988 193 V HN 0.969 nan 8.190 nan 0.000 0.473 194 F N 1.205 121.242 119.950 0.145 0.000 2.728 194 F HA 0.513 5.040 4.527 -0.000 0.000 0.314 194 F C 0.363 176.040 175.800 -0.205 0.000 1.094 194 F CA -0.129 57.905 58.000 0.057 0.000 1.217 194 F CB 0.344 39.273 39.000 -0.118 0.000 1.056 194 F HN 0.439 nan 8.300 nan 0.000 0.577 195 Q N 1.844 121.324 119.800 -0.534 0.000 2.379 195 Q HA 0.528 4.868 4.340 -0.000 0.000 0.278 195 Q C -1.961 173.671 176.000 -0.614 0.000 1.068 195 Q CA -0.615 54.935 55.803 -0.421 0.000 0.816 195 Q CB 2.867 31.594 28.738 -0.019 0.000 1.387 195 Q HN 0.245 nan 8.270 nan 0.000 0.413 196 K N 1.828 121.920 120.400 -0.514 0.000 2.570 196 K HA 0.489 4.809 4.320 -0.000 0.000 0.256 196 K C -1.849 174.637 176.600 -0.190 0.000 0.939 196 K CA -0.360 55.679 56.287 -0.413 0.000 0.833 196 K CB 1.174 33.326 32.500 -0.580 0.000 1.318 196 K HN 0.473 nan 8.250 nan 0.000 0.433 197 R N 4.133 124.537 120.500 -0.159 0.000 2.621 197 R HA 0.532 4.872 4.340 -0.000 0.000 0.284 197 R C -0.320 175.938 176.300 -0.070 0.000 0.998 197 R CA -0.710 55.333 56.100 -0.095 0.000 0.895 197 R CB 1.185 31.421 30.300 -0.107 0.000 1.195 197 R HN 0.633 nan 8.270 nan 0.000 0.450 198 L N -1.679 119.503 121.223 -0.068 0.000 3.174 198 L HA 0.381 4.721 4.340 -0.000 0.000 0.313 198 L C -0.436 176.340 176.870 -0.156 0.000 1.021 198 L CA -0.119 54.670 54.840 -0.086 0.000 1.269 198 L CB 0.008 42.001 42.059 -0.109 0.000 2.173 198 L HN 0.511 nan 8.230 nan 0.000 0.591 199 D N -0.404 119.749 120.400 -0.412 0.000 2.753 199 D HA 0.503 5.143 4.640 -0.000 0.000 0.224 199 D C 0.668 176.333 176.300 -1.058 0.000 1.213 199 D CA -0.064 53.513 54.000 -0.704 0.000 0.833 199 D CB 1.118 41.752 40.800 -0.276 0.000 1.607 199 D HN 0.091 nan 8.370 nan 0.000 0.463 200 G N -0.016 107.992 108.800 -1.320 0.000 3.286 200 G HA2 0.005 3.965 3.960 -0.000 0.000 0.213 200 G HA3 0.005 3.965 3.960 -0.000 0.000 0.213 200 G C 1.090 175.851 174.900 -0.231 0.000 1.274 200 G CA 0.560 45.261 45.100 -0.665 0.000 1.218 200 G HN 0.542 nan 8.290 nan 0.000 0.504 201 S N -0.599 114.985 115.700 -0.193 0.000 2.351 201 S HA -0.072 4.398 4.470 -0.000 0.000 0.220 201 S C 1.043 175.668 174.600 0.041 0.000 1.035 201 S CA 0.811 58.980 58.200 -0.053 0.000 1.031 201 S CB -0.260 62.917 63.200 -0.038 0.000 0.928 201 S HN 0.063 nan 8.310 nan 0.000 0.433 202 V N 3.146 123.140 119.914 0.133 0.000 2.509 202 V HA 0.362 4.481 4.120 -0.000 0.000 0.284 202 V C -0.088 176.153 176.094 0.246 0.000 1.047 202 V CA -0.707 61.721 62.300 0.212 0.000 0.952 202 V CB 1.304 33.321 31.823 0.323 0.000 0.988 202 V HN 0.435 nan 8.190 nan 0.000 0.469 203 D N 2.700 123.161 120.400 0.103 0.000 2.325 203 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 203 D C 0.173 176.449 176.300 -0.040 0.000 1.196 203 D CA -0.114 53.922 54.000 0.060 0.000 0.866 203 D CB 0.859 41.641 40.800 -0.030 0.000 1.101 203 D HN 0.373 nan 8.370 nan 0.000 0.476 204 F N 2.231 122.172 119.950 -0.016 0.000 2.765 204 F HA 0.132 4.659 4.527 -0.000 0.000 0.302 204 F C 1.599 177.398 175.800 -0.001 0.000 1.111 204 F CA -0.009 58.001 58.000 0.017 0.000 1.359 204 F CB 0.111 39.231 39.000 0.201 0.000 1.097 204 F HN 0.237 nan 8.300 nan 0.000 0.577 205 K N 2.136 122.585 120.400 0.080 0.000 2.127 205 K HA 0.094 4.414 4.320 -0.000 0.000 0.261 205 K C -0.161 176.469 176.600 0.049 0.000 1.129 205 K CA 0.011 56.373 56.287 0.124 0.000 0.993 205 K CB -0.142 32.406 32.500 0.080 0.000 1.410 205 K HN -0.116 nan 8.250 nan 0.000 0.380 206 K N 1.517 121.973 120.400 0.094 0.000 2.316 206 K HA 0.274 4.594 4.320 -0.000 0.000 0.234 206 K C -0.126 176.674 176.600 0.333 0.000 1.054 206 K CA -0.932 55.343 56.287 -0.021 0.000 0.879 206 K CB 0.940 33.000 32.500 -0.733 0.000 1.252 206 K HN 0.613 nan 8.250 nan 0.000 0.471 207 N N -1.686 117.145 118.700 0.218 0.000 2.530 207 N HA 0.114 4.854 4.740 -0.000 0.000 0.283 207 N C 0.907 176.561 175.510 0.240 0.000 1.238 207 N CA -0.776 52.356 53.050 0.138 0.000 0.971 207 N CB 0.340 38.859 38.487 0.052 0.000 1.195 207 N HN 0.673 nan 8.380 nan 0.000 0.583 208 W N 0.245 121.523 121.300 -0.036 0.000 2.317 208 W HA -0.235 4.425 4.660 -0.000 0.000 0.318 208 W C 1.129 177.706 176.519 0.096 0.000 1.227 208 W CA 1.305 58.684 57.345 0.056 0.000 1.269 208 W CB -0.242 29.202 29.460 -0.027 0.000 1.155 208 W HN 0.481 nan 8.180 nan 0.000 0.484 209 I N 1.296 121.959 120.570 0.154 0.000 2.163 209 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 209 I C 2.609 178.716 176.117 -0.016 0.000 1.085 209 I CA 1.940 63.267 61.300 0.046 0.000 1.347 209 I CB -1.361 36.691 38.000 0.087 0.000 1.044 209 I HN 0.109 nan 8.210 nan 0.000 0.408 210 Q N -1.060 118.749 119.800 0.016 0.000 2.181 210 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 210 Q C 2.143 178.178 176.000 0.058 0.000 0.980 210 Q CA 1.711 57.513 55.803 -0.002 0.000 0.862 210 Q CB -0.281 28.386 28.738 -0.120 0.000 0.905 210 Q HN 0.565 nan 8.270 nan 0.000 0.429 211 Y N 0.444 120.751 120.300 0.012 0.000 2.448 211 Y HA -0.048 4.502 4.550 -0.000 0.000 0.289 211 Y C 2.388 178.131 175.900 -0.261 0.000 1.114 211 Y CA 0.736 58.811 58.100 -0.041 0.000 1.235 211 Y CB 0.343 38.668 38.460 -0.225 0.000 1.045 211 Y HN -0.037 nan 8.280 nan 0.000 0.554 212 K N 0.272 120.478 120.400 -0.323 0.000 2.062 212 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 212 K C 1.459 177.885 176.600 -0.290 0.000 1.051 212 K CA 1.479 57.466 56.287 -0.500 0.000 0.941 212 K CB 0.159 32.400 32.500 -0.432 0.000 0.719 212 K HN 0.151 nan 8.250 nan 0.000 0.440 213 E N 0.000 120.107 120.200 -0.155 0.000 2.190 213 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 213 E C 0.723 177.257 176.600 -0.110 0.000 0.978 213 E CA 0.892 57.219 56.400 -0.122 0.000 0.839 213 E CB 0.437 30.099 29.700 -0.063 0.000 0.787 213 E HN 0.488 nan 8.360 nan 0.000 0.473 214 G N 1.044 109.832 108.800 -0.020 0.000 2.587 214 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 214 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 214 G C -0.657 174.260 174.900 0.028 0.000 1.236 214 G CA -0.466 44.616 45.100 -0.030 0.000 0.820 214 G HN 0.145 nan 8.290 nan 0.000 0.645 215 F N -1.036 118.879 119.950 -0.058 0.000 2.789 215 F HA 0.949 5.476 4.527 -0.000 0.000 0.319 215 F C 0.825 176.563 175.800 -0.105 0.000 1.168 215 F CA -0.269 57.633 58.000 -0.162 0.000 0.934 215 F CB 0.988 39.817 39.000 -0.285 0.000 1.375 215 F HN 2.504 nan 8.300 nan 0.000 0.480 216 G N 0.529 109.382 108.800 0.090 0.000 2.698 216 G HA2 0.188 4.148 3.960 -0.000 0.000 0.225 216 G HA3 0.188 4.148 3.960 -0.000 0.000 0.225 216 G C -1.783 173.007 174.900 -0.184 0.000 1.345 216 G CA -0.311 44.845 45.100 0.094 0.000 0.871 216 G HN 1.274 nan 8.290 nan 0.000 0.540 217 H N -1.533 117.603 119.070 0.110 0.000 2.855 217 H HA 0.795 5.351 4.556 -0.000 0.000 0.363 217 H C 0.072 175.369 175.328 -0.052 0.000 1.185 217 H CA -0.761 55.297 56.048 0.018 0.000 1.174 217 H CB 1.420 31.199 29.762 0.027 0.000 1.857 217 H HN 0.547 nan 8.280 nan 0.000 0.565 218 L N 1.394 122.616 121.223 -0.001 0.000 2.322 218 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 218 L C -0.402 176.475 176.870 0.012 0.000 1.014 218 L CA -0.753 54.017 54.840 -0.117 0.000 0.815 218 L CB 1.579 43.514 42.059 -0.207 0.000 1.247 218 L HN 0.692 nan 8.230 nan 0.000 0.421 219 S N 1.188 116.904 115.700 0.028 0.000 2.513 219 S HA 0.561 5.031 4.470 -0.000 0.000 0.299 219 S C -2.402 172.280 174.600 0.136 0.000 1.087 219 S CA -1.481 56.748 58.200 0.048 0.000 1.012 219 S CB 2.283 65.491 63.200 0.013 0.000 1.044 219 S HN 0.301 nan 8.310 nan 0.000 0.485 220 P HA -0.028 nan 4.420 nan 0.000 0.221 220 P C 1.420 178.900 177.300 0.299 0.000 1.150 220 P CA 1.214 64.456 63.100 0.236 0.000 0.800 220 P CB -0.218 31.558 31.700 0.126 0.000 0.787 221 T N -5.183 109.465 114.554 0.157 0.000 3.113 221 T HA 0.212 4.562 4.350 -0.000 0.000 0.256 221 T C 1.570 176.294 174.700 0.039 0.000 1.131 221 T CA 0.453 62.618 62.100 0.109 0.000 1.074 221 T CB -1.203 67.692 68.868 0.045 0.000 0.944 221 T HN 0.210 nan 8.240 nan 0.000 0.516 222 G N 2.130 110.860 108.800 -0.116 0.000 2.283 222 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 222 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 222 G C 0.576 175.332 174.900 -0.240 0.000 1.029 222 G CA 0.705 45.487 45.100 -0.529 0.000 0.840 222 G HN 1.068 nan 8.290 nan 0.000 0.505 223 T N -3.018 111.468 114.554 -0.114 0.000 3.243 223 T HA 0.539 4.889 4.350 -0.000 0.000 0.264 223 T C 0.454 175.127 174.700 -0.046 0.000 1.000 223 T CA 0.618 62.674 62.100 -0.074 0.000 0.901 223 T CB 1.153 69.994 68.868 -0.045 0.000 1.083 223 T HN 0.583 nan 8.240 nan 0.000 0.559 224 T N 1.267 115.806 114.554 -0.024 0.000 2.863 224 T HA 0.383 4.733 4.350 -0.000 0.000 0.285 224 T C -0.846 173.939 174.700 0.143 0.000 1.009 224 T CA -0.620 61.518 62.100 0.063 0.000 0.989 224 T CB 1.518 70.445 68.868 0.099 0.000 1.004 224 T HN 0.329 nan 8.240 nan 0.000 0.455 225 E N 3.024 123.323 120.200 0.166 0.000 2.283 225 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 225 E C -0.721 176.115 176.600 0.393 0.000 1.027 225 E CA -0.329 56.196 56.400 0.207 0.000 0.843 225 E CB 1.006 30.840 29.700 0.222 0.000 1.062 225 E HN 0.559 nan 8.360 nan 0.000 0.401 226 F N -0.035 120.057 119.950 0.237 0.000 2.926 226 F HA 0.521 5.048 4.527 -0.000 0.000 0.321 226 F C -2.210 173.683 175.800 0.155 0.000 1.168 226 F CA -1.232 56.832 58.000 0.107 0.000 0.890 226 F CB 1.269 40.280 39.000 0.018 0.000 1.357 226 F HN 0.513 nan 8.300 nan 0.000 0.468 227 W N 4.484 125.751 121.300 -0.055 0.000 2.835 227 W HA 0.542 5.202 4.660 -0.000 0.000 0.326 227 W C -1.942 174.529 176.519 -0.081 0.000 1.024 227 W CA -0.936 56.292 57.345 -0.194 0.000 1.267 227 W CB 1.625 30.564 29.460 -0.868 0.000 1.267 227 W HN 0.900 nan 8.180 nan 0.000 0.412 228 L N 4.642 125.815 121.223 -0.083 0.000 2.482 228 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 228 L C 1.158 177.733 176.870 -0.493 0.000 1.228 228 L CA 1.114 55.845 54.840 -0.181 0.000 0.827 228 L CB 0.470 42.524 42.059 -0.008 0.000 1.099 228 L HN 0.503 nan 8.230 nan 0.000 0.494 229 G N 2.028 110.613 108.800 -0.359 0.000 2.432 229 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.239 229 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.239 229 G C 0.720 175.334 174.900 -0.477 0.000 1.291 229 G CA -0.286 44.601 45.100 -0.355 0.000 0.863 229 G HN 0.843 nan 8.290 nan 0.000 0.560 230 N N 0.683 119.080 118.700 -0.504 0.000 2.069 230 N HA -0.146 4.593 4.740 -0.000 0.000 0.191 230 N C 2.057 177.135 175.510 -0.721 0.000 1.031 230 N CA 1.481 54.052 53.050 -0.797 0.000 0.852 230 N CB -0.117 37.458 38.487 -1.520 0.000 1.018 230 N HN 0.735 nan 8.380 nan 0.000 0.423 231 E N 1.621 121.460 120.200 -0.601 0.000 2.058 231 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 231 E C 1.646 178.147 176.600 -0.165 0.000 0.997 231 E CA 1.516 57.835 56.400 -0.134 0.000 0.801 231 E CB -0.047 29.618 29.700 -0.058 0.000 0.746 231 E HN 0.307 nan 8.360 nan 0.000 0.450 232 K N -0.033 120.146 120.400 -0.368 0.000 2.032 232 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 232 K C 2.330 178.784 176.600 -0.244 0.000 1.048 232 K CA 1.769 57.770 56.287 -0.478 0.000 0.927 232 K CB -0.361 31.679 32.500 -0.767 0.000 0.712 232 K HN 0.236 nan 8.250 nan 0.000 0.441 233 I N 0.488 120.875 120.570 -0.305 0.000 2.226 233 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 233 I C 2.659 178.649 176.117 -0.211 0.000 1.100 233 I CA 1.448 62.559 61.300 -0.315 0.000 1.374 233 I CB -0.491 37.181 38.000 -0.546 0.000 1.057 233 I HN 0.273 nan 8.210 nan 0.000 0.413 234 H N 1.747 120.693 119.070 -0.207 0.000 2.290 234 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 234 H C 2.114 177.380 175.328 -0.104 0.000 1.087 234 H CA 1.948 57.935 56.048 -0.102 0.000 1.291 234 H CB -0.493 29.316 29.762 0.079 0.000 1.369 234 H HN 0.179 nan 8.280 nan 0.000 0.492 235 L N -0.301 120.716 121.223 -0.344 0.000 2.012 235 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 235 L C 2.753 179.488 176.870 -0.226 0.000 1.073 235 L CA 1.732 56.380 54.840 -0.321 0.000 0.748 235 L CB -0.518 41.487 42.059 -0.090 0.000 0.891 235 L HN 0.338 nan 8.230 nan 0.000 0.431 236 I N -0.241 120.232 120.570 -0.162 0.000 2.113 236 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 236 I C 2.811 178.626 176.117 -0.504 0.000 1.070 236 I CA 1.799 62.975 61.300 -0.206 0.000 1.332 236 I CB -0.552 37.364 38.000 -0.140 0.000 1.044 236 I HN 0.354 nan 8.210 nan 0.000 0.402 237 S N -0.268 115.088 115.700 -0.574 0.000 2.419 237 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 237 S C 1.821 176.229 174.600 -0.319 0.000 1.016 237 S CA 1.497 59.283 58.200 -0.691 0.000 0.974 237 S CB -0.880 62.019 63.200 -0.501 0.000 0.786 237 S HN 0.635 nan 8.310 nan 0.000 0.492 238 T N -0.757 113.641 114.554 -0.259 0.000 3.054 238 T HA 0.173 4.523 4.350 -0.000 0.000 0.255 238 T C 1.763 176.404 174.700 -0.099 0.000 1.035 238 T CA 0.312 62.326 62.100 -0.144 0.000 0.941 238 T CB -0.241 68.522 68.868 -0.174 0.000 1.026 238 T HN 0.625 nan 8.240 nan 0.000 0.533 239 Q N 2.373 122.109 119.800 -0.106 0.000 2.242 239 Q HA -0.135 4.205 4.340 -0.000 0.000 0.211 239 Q C 0.894 176.903 176.000 0.014 0.000 0.992 239 Q CA 1.639 57.417 55.803 -0.042 0.000 0.889 239 Q CB -0.421 28.313 28.738 -0.007 0.000 0.913 239 Q HN 0.682 nan 8.270 nan 0.000 0.422 240 S N -2.921 112.816 115.700 0.062 0.000 2.656 240 S HA 0.716 5.186 4.470 -0.000 0.000 0.273 240 S C 0.548 175.189 174.600 0.069 0.000 1.168 240 S CA -0.637 57.598 58.200 0.058 0.000 0.817 240 S CB 0.836 64.071 63.200 0.058 0.000 1.146 240 S HN 0.219 nan 8.310 nan 0.000 0.475 241 A N 1.231 124.080 122.820 0.047 0.000 1.852 241 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 241 A C 1.199 178.817 177.584 0.057 0.000 1.215 241 A CA 2.016 54.080 52.037 0.045 0.000 0.641 241 A CB -2.080 16.937 19.000 0.029 0.000 0.838 241 A HN 1.577 nan 8.150 nan 0.000 0.450 242 I N -0.594 119.999 120.570 0.038 0.000 3.076 242 I HA 0.097 4.267 4.170 -0.000 0.000 0.321 242 I C -2.154 173.995 176.117 0.053 0.000 1.216 242 I CA -1.367 59.943 61.300 0.016 0.000 1.460 242 I CB -0.748 37.223 38.000 -0.049 0.000 1.313 242 I HN 0.198 nan 8.210 nan 0.000 0.546 243 P HA 0.313 nan 4.420 nan 0.000 0.284 243 P C -1.312 176.029 177.300 0.069 0.000 1.258 243 P CA -0.203 62.980 63.100 0.139 0.000 0.824 243 P CB 0.838 32.648 31.700 0.185 0.000 1.038 244 Y N 0.129 120.467 120.300 0.063 0.000 2.596 244 Y HA 0.620 5.170 4.550 -0.000 0.000 0.326 244 Y C 0.627 176.525 175.900 -0.003 0.000 1.167 244 Y CA -0.356 57.789 58.100 0.075 0.000 1.246 244 Y CB 1.555 40.099 38.460 0.140 0.000 1.347 244 Y HN 0.473 nan 8.280 nan 0.000 0.515 245 A N 1.413 124.343 122.820 0.183 0.000 2.449 245 A HA 0.701 5.021 4.320 -0.000 0.000 0.302 245 A C -2.146 175.563 177.584 0.209 0.000 1.048 245 A CA -0.636 51.416 52.037 0.025 0.000 0.708 245 A CB 1.336 20.285 19.000 -0.085 0.000 1.274 245 A HN 0.645 nan 8.150 nan 0.000 0.410 246 L N 1.314 122.617 121.223 0.133 0.000 2.329 246 L HA 0.826 5.166 4.340 -0.000 0.000 0.279 246 L C -0.053 176.896 176.870 0.132 0.000 1.014 246 L CA -0.373 54.492 54.840 0.041 0.000 0.814 246 L CB 1.549 43.334 42.059 -0.456 0.000 1.257 246 L HN 0.749 nan 8.230 nan 0.000 0.424 247 R N 4.368 124.925 120.500 0.096 0.000 2.371 247 R HA 0.625 4.965 4.340 -0.000 0.000 0.312 247 R C -1.857 174.290 176.300 -0.255 0.000 0.980 247 R CA -0.595 55.451 56.100 -0.090 0.000 0.867 247 R CB 1.383 31.485 30.300 -0.330 0.000 1.163 247 R HN 0.580 nan 8.270 nan 0.000 0.492 248 V N 4.137 123.902 119.914 -0.247 0.000 2.461 248 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 248 V C 0.017 175.824 176.094 -0.478 0.000 1.047 248 V CA -0.120 61.944 62.300 -0.394 0.000 0.955 248 V CB 1.321 32.809 31.823 -0.558 0.000 0.988 248 V HN 0.777 nan 8.190 nan 0.000 0.471 249 E N 5.157 125.080 120.200 -0.462 0.000 2.216 249 E HA 0.583 4.933 4.350 -0.000 0.000 0.260 249 E C -1.467 174.883 176.600 -0.416 0.000 0.880 249 E CA -0.542 55.588 56.400 -0.450 0.000 0.765 249 E CB 1.384 30.843 29.700 -0.402 0.000 1.174 249 E HN 0.598 nan 8.360 nan 0.000 0.417 250 L N 2.606 123.544 121.223 -0.475 0.000 2.313 250 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 250 L C -0.190 176.537 176.870 -0.238 0.000 1.010 250 L CA -0.893 53.741 54.840 -0.344 0.000 0.814 250 L CB 1.793 43.633 42.059 -0.366 0.000 1.304 250 L HN 0.542 nan 8.230 nan 0.000 0.441 251 E N 0.585 120.778 120.200 -0.012 0.000 2.311 251 E HA 0.223 4.573 4.350 -0.000 0.000 0.281 251 E C -1.821 174.872 176.600 0.155 0.000 0.905 251 E CA -0.617 55.830 56.400 0.079 0.000 0.778 251 E CB 1.981 31.637 29.700 -0.073 0.000 1.240 251 E HN 0.723 nan 8.360 nan 0.000 0.410 252 D N 1.785 122.373 120.400 0.313 0.000 2.469 252 D HA 0.129 4.769 4.640 -0.000 0.000 0.278 252 D C 0.233 176.554 176.300 0.035 0.000 1.231 252 D CA -0.311 53.841 54.000 0.252 0.000 1.075 252 D CB 0.218 41.205 40.800 0.312 0.000 1.121 252 D HN 0.489 nan 8.370 nan 0.000 0.571 253 W N -1.377 120.048 121.300 0.209 0.000 3.400 253 W HA 0.303 4.963 4.660 -0.000 0.000 0.347 253 W C 0.351 176.937 176.519 0.112 0.000 1.218 253 W CA -0.269 57.153 57.345 0.129 0.000 1.837 253 W CB -0.583 28.941 29.460 0.106 0.000 1.067 253 W HN 0.282 nan 8.180 nan 0.000 0.701 254 N N -0.723 118.121 118.700 0.240 0.000 2.171 254 N HA 0.216 4.956 4.740 -0.000 0.000 0.212 254 N C 1.480 177.056 175.510 0.110 0.000 1.184 254 N CA 0.699 53.844 53.050 0.159 0.000 0.888 254 N CB 1.077 39.636 38.487 0.119 0.000 1.038 254 N HN 0.021 nan 8.380 nan 0.000 0.517 255 G N 0.577 109.433 108.800 0.092 0.000 2.175 255 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 255 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 255 G C 0.149 175.096 174.900 0.078 0.000 0.982 255 G CA -0.308 44.827 45.100 0.058 0.000 0.641 255 G HN 0.227 nan 8.290 nan 0.000 0.527 256 R N 0.977 121.560 120.500 0.139 0.000 2.490 256 R HA 0.562 4.902 4.340 -0.000 0.000 0.278 256 R C 0.446 176.889 176.300 0.238 0.000 1.069 256 R CA 0.743 56.959 56.100 0.194 0.000 1.080 256 R CB 0.827 31.287 30.300 0.266 0.000 1.030 256 R HN 0.443 nan 8.270 nan 0.000 0.491 257 T N -1.663 112.956 114.554 0.107 0.000 2.909 257 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 257 T C -0.470 174.044 174.700 -0.311 0.000 1.073 257 T CA -0.850 61.193 62.100 -0.095 0.000 0.999 257 T CB 1.865 70.656 68.868 -0.130 0.000 1.098 257 T HN 0.604 nan 8.240 nan 0.000 0.477 258 S N 0.775 116.057 115.700 -0.697 0.000 2.661 258 S HA 0.944 5.414 4.470 -0.000 0.000 0.285 258 S C -0.474 173.736 174.600 -0.650 0.000 1.138 258 S CA -0.571 57.165 58.200 -0.774 0.000 0.855 258 S CB 1.651 63.975 63.200 -1.460 0.000 1.136 258 S HN 1.564 nan 8.310 nan 0.000 0.484 259 T N -2.524 111.739 114.554 -0.486 0.000 2.864 259 T HA 0.855 5.205 4.350 -0.000 0.000 0.299 259 T C -1.011 173.524 174.700 -0.274 0.000 1.166 259 T CA -0.679 61.178 62.100 -0.406 0.000 1.007 259 T CB 1.380 70.062 68.868 -0.311 0.000 1.219 259 T HN 1.777 nan 8.240 nan 0.000 0.506 260 A N 1.605 124.290 122.820 -0.224 0.000 2.375 260 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 260 A C -1.452 176.102 177.584 -0.050 0.000 1.066 260 A CA -0.783 51.267 52.037 0.023 0.000 0.722 260 A CB 1.085 20.292 19.000 0.345 0.000 1.206 260 A HN 0.838 nan 8.150 nan 0.000 0.435 261 D N 0.642 120.863 120.400 -0.298 0.000 2.185 261 D HA 0.642 5.282 4.640 -0.000 0.000 0.247 261 D C -1.345 174.678 176.300 -0.462 0.000 1.027 261 D CA 0.422 54.290 54.000 -0.221 0.000 0.861 261 D CB 1.160 41.855 40.800 -0.174 0.000 1.202 261 D HN 0.421 nan 8.370 nan 0.000 0.453 262 Y N 0.361 120.596 120.300 -0.109 0.000 2.406 262 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 262 Y C 0.060 175.819 175.900 -0.235 0.000 0.975 262 Y CA -1.276 56.750 58.100 -0.124 0.000 1.056 262 Y CB 1.807 40.191 38.460 -0.128 0.000 1.210 262 Y HN 0.419 nan 8.280 nan 0.000 0.448 263 A N 2.529 125.132 122.820 -0.362 0.000 2.293 263 A HA 0.673 4.993 4.320 -0.000 0.000 0.302 263 A C 0.118 177.442 177.584 -0.434 0.000 1.119 263 A CA -0.659 50.868 52.037 -0.850 0.000 0.823 263 A CB 0.301 18.484 19.000 -1.362 0.000 1.097 263 A HN 0.936 nan 8.150 nan 0.000 0.491 264 M N 0.016 119.380 119.600 -0.394 0.000 2.360 264 M HA -0.161 4.319 4.480 -0.000 0.000 0.202 264 M C -0.441 175.908 176.300 0.082 0.000 0.390 264 M CA 0.360 55.623 55.300 -0.062 0.000 0.470 264 M CB -1.879 30.707 32.600 -0.023 0.000 1.637 264 M HN 0.662 nan 8.290 nan 0.000 0.885 265 F N 1.289 121.241 119.950 0.003 0.000 2.506 265 F HA 0.492 5.019 4.527 -0.000 0.000 0.371 265 F C 0.453 176.278 175.800 0.043 0.000 1.078 265 F CA 0.161 58.197 58.000 0.058 0.000 1.195 265 F CB 0.269 39.325 39.000 0.095 0.000 1.099 265 F HN 0.095 nan 8.300 nan 0.000 0.548 266 K N 3.593 123.585 120.400 -0.680 0.000 2.482 266 K HA 0.734 5.054 4.320 -0.000 0.000 0.257 266 K C -1.593 174.580 176.600 -0.712 0.000 0.969 266 K CA -0.798 55.137 56.287 -0.587 0.000 0.842 266 K CB 2.462 34.833 32.500 -0.216 0.000 1.359 266 K HN 0.322 nan 8.250 nan 0.000 0.441 267 V N 1.906 121.569 119.914 -0.418 0.000 2.443 267 V HA 0.493 4.613 4.120 -0.000 0.000 0.293 267 V C 0.408 176.556 176.094 0.089 0.000 1.021 267 V CA -1.041 61.159 62.300 -0.167 0.000 0.848 267 V CB 1.544 33.300 31.823 -0.111 0.000 0.998 267 V HN 0.880 nan 8.190 nan 0.000 0.424 268 G N 6.167 114.985 108.800 0.031 0.000 2.732 268 G HA2 0.344 4.304 3.960 -0.000 0.000 0.244 268 G HA3 0.344 4.304 3.960 -0.000 0.000 0.244 268 G C -2.570 172.073 174.900 -0.428 0.000 1.226 268 G CA -0.566 44.487 45.100 -0.078 0.000 0.860 268 G HN 0.536 nan 8.290 nan 0.000 0.583 269 P HA 0.162 nan 4.420 nan 0.000 0.274 269 P C 0.611 177.401 177.300 -0.850 0.000 1.256 269 P CA -0.435 62.077 63.100 -0.980 0.000 0.795 269 P CB 0.898 32.307 31.700 -0.486 0.000 1.038 270 E N 0.936 120.547 120.200 -0.982 0.000 2.204 270 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 270 E C 1.625 177.995 176.600 -0.383 0.000 0.990 270 E CA 1.238 57.025 56.400 -1.022 0.000 0.821 270 E CB -0.549 28.873 29.700 -0.463 0.000 0.750 270 E HN 0.421 nan 8.360 nan 0.000 0.477 271 A N 0.767 123.424 122.820 -0.272 0.000 2.019 271 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 271 A C 1.575 179.080 177.584 -0.131 0.000 1.164 271 A CA 1.637 53.583 52.037 -0.151 0.000 0.644 271 A CB -0.144 18.789 19.000 -0.112 0.000 0.805 271 A HN 0.321 nan 8.150 nan 0.000 0.449 272 D N -0.732 119.569 120.400 -0.164 0.000 2.772 272 D HA 0.174 4.814 4.640 -0.000 0.000 0.272 272 D C -0.186 176.098 176.300 -0.027 0.000 1.314 272 D CA -0.233 53.716 54.000 -0.085 0.000 0.835 272 D CB -0.239 40.517 40.800 -0.073 0.000 1.080 272 D HN 0.046 nan 8.370 nan 0.000 0.482 273 K N 0.695 121.086 120.400 -0.016 0.000 3.012 273 K HA -0.286 4.034 4.320 -0.000 0.000 0.259 273 K C -0.424 176.420 176.600 0.407 0.000 0.989 273 K CA 0.524 56.963 56.287 0.253 0.000 0.728 273 K CB -2.982 29.647 32.500 0.216 0.000 1.260 273 K HN 0.669 nan 8.250 nan 0.000 0.480 274 Y N -1.427 118.997 120.300 0.206 0.000 3.001 274 Y HA -0.330 4.220 4.550 -0.000 0.000 0.207 274 Y C 1.092 177.211 175.900 0.365 0.000 1.231 274 Y CA 0.860 59.049 58.100 0.148 0.000 1.024 274 Y CB -1.324 37.151 38.460 0.025 0.000 1.267 274 Y HN 0.333 nan 8.280 nan 0.000 0.501 275 R N 1.369 122.069 120.500 0.333 0.000 2.640 275 R HA 0.252 4.592 4.340 -0.000 0.000 0.270 275 R C 0.027 176.421 176.300 0.155 0.000 1.024 275 R CA -0.298 55.982 56.100 0.300 0.000 1.085 275 R CB 0.385 30.759 30.300 0.122 0.000 0.963 275 R HN 0.503 nan 8.270 nan 0.000 0.426 276 L N 4.435 125.597 121.223 -0.102 0.000 2.276 276 L HA 0.349 4.688 4.340 -0.000 0.000 0.286 276 L C -0.717 175.976 176.870 -0.295 0.000 1.061 276 L CA -0.073 54.431 54.840 -0.559 0.000 0.807 276 L CB 1.354 42.478 42.059 -1.559 0.000 1.177 276 L HN 0.874 nan 8.230 nan 0.000 0.429 277 T N 1.821 116.239 114.554 -0.226 0.000 2.971 277 T HA 0.569 4.919 4.350 -0.000 0.000 0.304 277 T C -0.995 173.718 174.700 0.022 0.000 1.038 277 T CA -0.571 61.452 62.100 -0.128 0.000 1.007 277 T CB 1.329 70.128 68.868 -0.115 0.000 1.055 277 T HN 0.575 nan 8.240 nan 0.000 0.451 278 Y N 1.021 121.333 120.300 0.019 0.000 2.524 278 Y HA 0.839 5.389 4.550 -0.000 0.000 0.347 278 Y C 0.804 176.755 175.900 0.085 0.000 1.005 278 Y CA -1.148 57.013 58.100 0.101 0.000 1.025 278 Y CB 1.182 39.797 38.460 0.259 0.000 1.275 278 Y HN 0.677 nan 8.280 nan 0.000 0.460 279 A N 2.226 125.112 122.820 0.110 0.000 1.897 279 A HA 0.251 4.571 4.320 -0.000 0.000 0.215 279 A C -0.297 177.449 177.584 0.269 0.000 1.181 279 A CA 1.981 54.065 52.037 0.078 0.000 0.620 279 A CB -0.651 18.358 19.000 0.016 0.000 0.821 279 A HN 1.148 nan 8.150 nan 0.000 0.443 280 Y N -5.712 114.884 120.300 0.493 0.000 2.717 280 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 280 Y C -0.941 175.268 175.900 0.514 0.000 1.187 280 Y CA -2.659 55.758 58.100 0.528 0.000 1.128 280 Y CB -0.285 38.354 38.460 0.298 0.000 1.360 280 Y HN 0.105 nan 8.280 nan 0.000 0.467 281 F N 2.776 123.018 119.950 0.486 0.000 2.529 281 F HA 0.550 5.077 4.527 -0.000 0.000 0.365 281 F C 0.622 176.520 175.800 0.163 0.000 1.102 281 F CA 0.158 58.142 58.000 -0.027 0.000 1.271 281 F CB 1.237 40.236 39.000 -0.002 0.000 1.120 281 F HN 0.811 nan 8.300 nan 0.000 0.579 282 A N 4.810 127.242 122.820 -0.647 0.000 2.637 282 A HA 0.589 4.909 4.320 -0.000 0.000 0.293 282 A C 0.675 177.858 177.584 -0.668 0.000 1.216 282 A CA 0.173 52.008 52.037 -0.336 0.000 0.956 282 A CB -1.136 17.817 19.000 -0.078 0.000 1.174 282 A HN 1.828 nan 8.150 nan 0.000 0.525 283 G N -1.472 106.425 108.800 -1.505 0.000 2.781 283 G HA2 0.505 4.465 3.960 -0.000 0.000 0.683 283 G HA3 0.505 4.465 3.960 -0.000 0.000 0.683 283 G C 0.307 174.817 174.900 -0.650 0.000 1.390 283 G CA -0.273 44.270 45.100 -0.929 0.000 0.850 283 G HN 2.447 nan 8.290 nan 0.000 0.557 284 G N -0.286 108.420 108.800 -0.157 0.000 2.301 284 G HA2 0.562 4.522 3.960 -0.000 0.000 0.290 284 G HA3 0.562 4.522 3.960 -0.000 0.000 0.290 284 G C 0.135 175.077 174.900 0.069 0.000 1.669 284 G CA 0.571 45.634 45.100 -0.062 0.000 0.945 284 G HN 1.730 nan 8.290 nan 0.000 0.710 285 D N 0.035 120.420 120.400 -0.025 0.000 2.392 285 D HA 0.120 4.760 4.640 -0.000 0.000 0.228 285 D C 1.726 177.987 176.300 -0.065 0.000 1.003 285 D CA 0.953 54.950 54.000 -0.006 0.000 0.917 285 D CB 0.148 40.929 40.800 -0.032 0.000 0.890 285 D HN 0.811 nan 8.370 nan 0.000 0.532 286 A N -0.013 122.748 122.820 -0.098 0.000 2.267 286 A HA 0.545 4.865 4.320 -0.000 0.000 0.213 286 A C 1.309 179.171 177.584 0.464 0.000 1.192 286 A CA 0.510 52.488 52.037 -0.098 0.000 0.851 286 A CB -0.201 18.534 19.000 -0.443 0.000 0.881 286 A HN 0.547 nan 8.150 nan 0.000 0.494 287 G N -0.330 108.706 108.800 0.394 0.000 2.795 287 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.664 287 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.664 287 G C -0.641 174.277 174.900 0.031 0.000 1.381 287 G CA -0.026 45.224 45.100 0.251 0.000 0.853 287 G HN 0.481 nan 8.290 nan 0.000 0.545 288 D N 0.486 120.519 120.400 -0.612 0.000 2.557 288 D HA 0.630 5.270 4.640 -0.000 0.000 0.236 288 D C 1.427 177.512 176.300 -0.359 0.000 1.154 288 D CA 0.800 54.306 54.000 -0.823 0.000 0.985 288 D CB 0.312 40.204 40.800 -1.513 0.000 1.010 288 D HN 0.937 nan 8.370 nan 0.000 0.516 289 A N 2.412 124.853 122.820 -0.631 0.000 2.024 289 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 289 A C 1.477 178.955 177.584 -0.177 0.000 1.164 289 A CA 0.805 52.346 52.037 -0.828 0.000 0.643 289 A CB -0.635 17.037 19.000 -2.214 0.000 0.806 289 A HN 0.501 nan 8.150 nan 0.000 0.451 290 F N -0.110 119.826 119.950 -0.023 0.000 2.604 290 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 290 F C 1.658 177.656 175.800 0.330 0.000 1.131 290 F CA 0.727 58.889 58.000 0.271 0.000 1.457 290 F CB -0.782 38.301 39.000 0.139 0.000 1.095 290 F HN 0.331 nan 8.300 nan 0.000 0.574 291 D N -0.477 120.149 120.400 0.376 0.000 2.349 291 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 291 D C 1.090 177.496 176.300 0.177 0.000 1.029 291 D CA 0.999 55.163 54.000 0.273 0.000 0.879 291 D CB 0.101 40.988 40.800 0.146 0.000 0.906 291 D HN 0.276 nan 8.370 nan 0.000 0.528 292 G N -0.604 108.310 108.800 0.189 0.000 2.710 292 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.668 292 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.668 292 G C -0.988 174.004 174.900 0.153 0.000 1.320 292 G CA -0.474 44.720 45.100 0.157 0.000 0.860 292 G HN 0.231 nan 8.290 nan 0.000 0.538 293 F N 0.487 120.404 119.950 -0.054 0.000 2.604 293 F HA 0.528 5.055 4.527 -0.000 0.000 0.316 293 F C -0.680 174.910 175.800 -0.350 0.000 1.136 293 F CA -0.823 57.004 58.000 -0.288 0.000 0.989 293 F CB 2.128 40.799 39.000 -0.548 0.000 1.258 293 F HN 0.597 nan 8.300 nan 0.000 0.451 294 D N 5.054 124.980 120.400 -0.791 0.000 2.342 294 D HA 0.086 4.726 4.640 -0.000 0.000 0.260 294 D C 0.424 176.519 176.300 -0.342 0.000 1.278 294 D CA 0.444 54.188 54.000 -0.427 0.000 0.910 294 D CB 0.151 40.704 40.800 -0.412 0.000 1.079 294 D HN 0.447 nan 8.370 nan 0.000 0.496 295 F N 1.670 121.708 119.950 0.147 0.000 2.664 295 F HA 0.224 4.751 4.527 -0.000 0.000 0.296 295 F C 2.286 178.163 175.800 0.128 0.000 1.125 295 F CA 0.595 58.734 58.000 0.231 0.000 1.444 295 F CB 0.568 39.680 39.000 0.187 0.000 1.114 295 F HN 0.618 nan 8.300 nan 0.000 0.576 296 G N -0.590 108.344 108.800 0.223 0.000 2.612 296 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.200 296 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.200 296 G C 0.628 175.601 174.900 0.121 0.000 1.053 296 G CA 0.216 45.401 45.100 0.142 0.000 0.707 296 G HN 0.302 nan 8.290 nan 0.000 0.497 297 D N 1.226 121.712 120.400 0.144 0.000 1.685 297 D HA 0.086 4.726 4.640 -0.000 0.000 0.313 297 D C 0.734 177.095 176.300 0.101 0.000 1.065 297 D CA 0.691 54.756 54.000 0.108 0.000 0.879 297 D CB -0.178 40.682 40.800 0.102 0.000 1.370 297 D HN 0.196 nan 8.370 nan 0.000 0.483 298 D N -0.566 119.901 120.400 0.111 0.000 2.472 298 D HA -0.025 4.615 4.640 -0.000 0.000 0.237 298 D C -1.602 174.768 176.300 0.117 0.000 1.141 298 D CA -0.957 53.113 54.000 0.116 0.000 0.875 298 D CB 1.226 42.116 40.800 0.150 0.000 1.192 298 D HN 0.156 nan 8.370 nan 0.000 0.450 299 P HA -0.050 nan 4.420 nan 0.000 0.247 299 P C 0.557 177.900 177.300 0.072 0.000 1.225 299 P CA 0.407 63.544 63.100 0.062 0.000 0.768 299 P CB 0.046 31.766 31.700 0.033 0.000 1.020 300 S N -2.670 113.108 115.700 0.130 0.000 2.554 300 S HA 0.105 4.575 4.470 -0.000 0.000 0.226 300 S C 1.197 175.937 174.600 0.234 0.000 0.980 300 S CA -0.418 57.873 58.200 0.151 0.000 0.939 300 S CB -0.434 62.871 63.200 0.176 0.000 0.832 300 S HN -0.157 nan 8.310 nan 0.000 0.486 301 D N 3.098 123.634 120.400 0.227 0.000 2.137 301 D HA -0.191 4.449 4.640 -0.000 0.000 0.189 301 D C 1.702 178.174 176.300 0.286 0.000 0.998 301 D CA 1.533 55.709 54.000 0.294 0.000 0.839 301 D CB -0.235 40.766 40.800 0.335 0.000 0.962 301 D HN 0.505 nan 8.370 nan 0.000 0.446 302 K N -0.559 119.949 120.400 0.180 0.000 2.103 302 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 302 K C 2.188 178.863 176.600 0.124 0.000 1.048 302 K CA 0.830 57.187 56.287 0.117 0.000 0.930 302 K CB -0.265 32.241 32.500 0.010 0.000 0.716 302 K HN 0.038 nan 8.250 nan 0.000 0.444 303 F N 0.575 120.493 119.950 -0.054 0.000 2.051 303 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 303 F C 1.464 177.181 175.800 -0.138 0.000 1.122 303 F CA 1.350 59.254 58.000 -0.160 0.000 1.201 303 F CB -0.517 38.276 39.000 -0.344 0.000 0.978 303 F HN -0.060 nan 8.300 nan 0.000 0.472 304 F N 0.728 120.532 119.950 -0.244 0.000 2.722 304 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 304 F C 2.109 177.747 175.800 -0.269 0.000 1.175 304 F CA 1.215 58.997 58.000 -0.364 0.000 1.462 304 F CB -1.304 37.606 39.000 -0.148 0.000 1.111 304 F HN 0.177 nan 8.300 nan 0.000 0.592 305 T N -4.108 110.445 114.554 -0.002 0.000 3.132 305 T HA 0.209 4.559 4.350 -0.000 0.000 0.274 305 T C 0.593 175.224 174.700 -0.115 0.000 1.011 305 T CA 0.006 62.105 62.100 -0.001 0.000 0.899 305 T CB -0.557 68.471 68.868 0.267 0.000 1.089 305 T HN 0.067 nan 8.240 nan 0.000 0.543 306 S N 0.472 116.070 115.700 -0.170 0.000 2.632 306 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 306 S C 0.217 174.649 174.600 -0.280 0.000 1.260 306 S CA -0.472 57.681 58.200 -0.078 0.000 1.010 306 S CB 0.966 64.172 63.200 0.010 0.000 0.965 306 S HN 0.444 nan 8.310 nan 0.000 0.534 307 H N -0.545 118.622 119.070 0.162 0.000 3.017 307 H HA 0.377 4.933 4.556 -0.000 0.000 0.255 307 H C 0.350 175.631 175.328 -0.078 0.000 0.990 307 H CA -0.273 55.786 56.048 0.018 0.000 1.205 307 H CB -0.032 29.643 29.762 -0.145 0.000 1.460 307 H HN 0.537 nan 8.280 nan 0.000 0.478 308 N N 1.256 120.042 118.700 0.143 0.000 2.357 308 N HA -0.025 4.715 4.740 -0.000 0.000 0.257 308 N C 1.311 176.761 175.510 -0.100 0.000 1.250 308 N CA 1.620 54.623 53.050 -0.077 0.000 0.862 308 N CB 0.480 38.720 38.487 -0.411 0.000 1.066 308 N HN 0.738 nan 8.380 nan 0.000 0.468 309 G N 2.522 111.247 108.800 -0.124 0.000 2.234 309 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 309 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 309 G C 0.371 175.275 174.900 0.008 0.000 0.987 309 G CA 0.309 45.374 45.100 -0.057 0.000 0.625 309 G HN 0.528 nan 8.290 nan 0.000 0.532 310 M N 0.941 120.556 119.600 0.026 0.000 2.240 310 M HA 0.361 4.841 4.480 -0.000 0.000 0.333 310 M C 0.935 177.405 176.300 0.283 0.000 1.110 310 M CA 0.219 55.598 55.300 0.131 0.000 1.173 310 M CB 0.421 33.122 32.600 0.169 0.000 1.458 310 M HN 0.377 nan 8.290 nan 0.000 0.458 311 Q N 0.220 120.202 119.800 0.303 0.000 2.193 311 Q HA 0.445 4.785 4.340 -0.000 0.000 0.246 311 Q C -0.961 175.288 176.000 0.415 0.000 0.959 311 Q CA -0.674 55.370 55.803 0.402 0.000 0.904 311 Q CB 1.357 30.240 28.738 0.242 0.000 1.238 311 Q HN 0.464 nan 8.270 nan 0.000 0.469 312 F N 0.566 120.659 119.950 0.237 0.000 2.450 312 F HA 0.172 4.699 4.527 -0.000 0.000 0.339 312 F C -0.191 175.715 175.800 0.176 0.000 1.146 312 F CA 0.586 58.534 58.000 -0.086 0.000 1.267 312 F CB 0.928 39.822 39.000 -0.176 0.000 1.178 312 F HN 0.306 nan 8.300 nan 0.000 0.585 313 S N 1.373 116.900 115.700 -0.288 0.000 2.536 313 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 313 S C -0.782 173.764 174.600 -0.091 0.000 1.134 313 S CA -0.832 57.359 58.200 -0.016 0.000 0.897 313 S CB 1.856 65.031 63.200 -0.042 0.000 1.094 313 S HN 0.770 nan 8.310 nan 0.000 0.473 314 T N -0.842 113.787 114.554 0.125 0.000 2.887 314 T HA 0.523 4.873 4.350 -0.000 0.000 0.292 314 T C 1.240 175.989 174.700 0.082 0.000 1.087 314 T CA -1.081 61.085 62.100 0.111 0.000 1.009 314 T CB 0.859 69.865 68.868 0.230 0.000 1.203 314 T HN 0.834 nan 8.240 nan 0.000 0.518 315 W N 1.734 123.108 121.300 0.122 0.000 2.342 315 W HA -0.111 4.549 4.660 -0.000 0.000 0.297 315 W C 0.435 176.999 176.519 0.075 0.000 1.213 315 W CA 1.831 59.229 57.345 0.088 0.000 1.251 315 W CB -0.920 28.590 29.460 0.082 0.000 1.136 315 W HN 0.746 nan 8.180 nan 0.000 0.526 316 D N -0.108 119.692 120.400 -1.000 0.000 2.319 316 D HA -0.002 4.638 4.640 -0.000 0.000 0.230 316 D C -0.456 175.582 176.300 -0.437 0.000 1.094 316 D CA -0.003 53.415 54.000 -0.970 0.000 0.856 316 D CB -1.051 38.769 40.800 -1.632 0.000 0.915 316 D HN 0.362 nan 8.370 nan 0.000 0.517 317 N N 0.419 118.954 118.700 -0.274 0.000 2.732 317 N HA 0.008 4.748 4.740 -0.000 0.000 0.247 317 N C -1.730 173.666 175.510 -0.189 0.000 1.305 317 N CA -0.405 52.455 53.050 -0.318 0.000 0.762 317 N CB 0.768 38.892 38.487 -0.604 0.000 1.361 317 N HN -0.151 nan 8.380 nan 0.000 0.545 318 D N 1.543 121.863 120.400 -0.133 0.000 2.343 318 D HA 0.178 4.818 4.640 -0.000 0.000 0.255 318 D C -0.409 175.847 176.300 -0.073 0.000 1.187 318 D CA 0.354 54.315 54.000 -0.064 0.000 0.875 318 D CB 0.676 41.452 40.800 -0.040 0.000 1.136 318 D HN 0.614 nan 8.370 nan 0.000 0.469 319 N N 2.046 120.730 118.700 -0.026 0.000 2.390 319 N HA 0.066 4.806 4.740 -0.000 0.000 0.259 319 N C -1.104 174.430 175.510 0.041 0.000 1.395 319 N CA -0.543 52.506 53.050 -0.002 0.000 0.852 319 N CB 0.680 39.177 38.487 0.016 0.000 1.371 319 N HN 0.389 nan 8.380 nan 0.000 0.491 320 D N -0.375 120.050 120.400 0.042 0.000 2.423 320 D HA 0.199 4.839 4.640 -0.000 0.000 0.255 320 D C 0.575 176.914 176.300 0.066 0.000 1.174 320 D CA -0.415 53.625 54.000 0.068 0.000 1.008 320 D CB 0.954 41.807 40.800 0.089 0.000 1.101 320 D HN -0.276 nan 8.370 nan 0.000 0.516 321 K N -0.303 120.143 120.400 0.077 0.000 2.446 321 K HA 0.186 4.506 4.320 -0.000 0.000 0.203 321 K C -0.620 176.016 176.600 0.060 0.000 1.027 321 K CA -0.440 55.897 56.287 0.082 0.000 1.166 321 K CB -0.507 32.070 32.500 0.128 0.000 0.869 321 K HN 0.493 nan 8.250 nan 0.000 0.504 322 F N 2.584 122.455 119.950 -0.132 0.000 2.420 322 F HA 0.067 4.594 4.527 -0.000 0.000 0.342 322 F C 1.507 177.237 175.800 -0.117 0.000 1.113 322 F CA -0.746 57.142 58.000 -0.187 0.000 1.059 322 F CB 1.139 40.026 39.000 -0.188 0.000 1.128 322 F HN 0.049 nan 8.300 nan 0.000 0.475 323 E N 3.230 123.162 120.200 -0.447 0.000 2.396 323 E HA -0.011 4.339 4.350 -0.000 0.000 0.200 323 E C 0.748 176.905 176.600 -0.737 0.000 1.023 323 E CA 0.636 56.752 56.400 -0.472 0.000 0.857 323 E CB -0.416 29.088 29.700 -0.327 0.000 0.775 323 E HN 0.681 nan 8.360 nan 0.000 0.525 324 G N 0.641 108.475 108.800 -1.611 0.000 2.828 324 G HA2 0.264 4.224 3.960 -0.000 0.000 0.244 324 G HA3 0.264 4.224 3.960 -0.000 0.000 0.244 324 G C -0.958 173.719 174.900 -0.372 0.000 1.365 324 G CA -0.806 43.630 45.100 -1.106 0.000 1.041 324 G HN 0.193 nan 8.290 nan 0.000 0.560 325 N N -0.826 117.868 118.700 -0.011 0.000 2.626 325 N HA 0.208 4.948 4.740 -0.000 0.000 0.242 325 N C 0.994 176.641 175.510 0.230 0.000 1.005 325 N CA -0.783 52.344 53.050 0.128 0.000 0.905 325 N CB 0.781 39.332 38.487 0.107 0.000 1.128 325 N HN 0.336 nan 8.380 nan 0.000 0.512 326 c N 2.053 120.801 118.600 0.246 0.000 2.413 326 c HA -0.163 4.407 4.570 -0.000 0.000 0.278 326 c C 2.814 176.970 174.090 0.110 0.000 1.224 326 c CA 1.260 57.661 56.329 0.122 0.000 1.732 326 c CB -1.232 41.306 42.510 0.046 0.000 2.050 326 c HN 0.898 nan 8.230 nan 0.000 0.463 327 A N 0.150 123.034 122.820 0.108 0.000 1.927 327 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 327 A C 2.229 179.933 177.584 0.201 0.000 1.185 327 A CA 2.242 54.352 52.037 0.123 0.000 0.639 327 A CB -0.607 18.445 19.000 0.085 0.000 0.820 327 A HN 0.659 nan 8.150 nan 0.000 0.451 328 E N -0.088 120.246 120.200 0.222 0.000 2.046 328 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 328 E C 2.220 178.925 176.600 0.175 0.000 0.982 328 E CA 1.464 58.008 56.400 0.240 0.000 0.800 328 E CB -0.268 29.573 29.700 0.236 0.000 0.756 328 E HN 0.814 nan 8.360 nan 0.000 0.449 329 Q N 0.282 120.187 119.800 0.175 0.000 1.965 329 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 329 Q C 1.717 177.830 176.000 0.190 0.000 0.981 329 Q CA 1.634 57.548 55.803 0.184 0.000 0.834 329 Q CB -0.245 28.614 28.738 0.203 0.000 0.900 329 Q HN 0.184 nan 8.270 nan 0.000 0.426 330 D N 0.021 120.529 120.400 0.180 0.000 2.392 330 D HA 0.054 4.694 4.640 -0.000 0.000 0.228 330 D C 0.332 176.775 176.300 0.238 0.000 1.003 330 D CA 0.867 55.005 54.000 0.230 0.000 0.917 330 D CB -0.329 40.589 40.800 0.197 0.000 0.890 330 D HN 0.457 nan 8.370 nan 0.000 0.532 331 G N 0.634 109.552 108.800 0.197 0.000 2.352 331 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.283 331 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.283 331 G C 0.344 175.370 174.900 0.211 0.000 0.946 331 G CA 0.756 45.966 45.100 0.183 0.000 1.317 331 G HN 0.541 nan 8.290 nan 0.000 0.478 332 S N -0.717 115.131 115.700 0.246 0.000 3.211 332 S HA 0.917 5.387 4.470 -0.000 0.000 0.320 332 S C -0.047 174.640 174.600 0.146 0.000 1.225 332 S CA 0.103 58.464 58.200 0.269 0.000 1.044 332 S CB 1.561 64.918 63.200 0.261 0.000 1.410 332 S HN 1.905 nan 8.310 nan 0.000 0.640 333 G N 0.047 108.775 108.800 -0.120 0.000 2.739 333 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 333 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 333 G C -1.568 172.847 174.900 -0.809 0.000 1.478 333 G CA -0.521 44.065 45.100 -0.858 0.000 1.062 333 G HN 0.723 nan 8.290 nan 0.000 0.532 334 W N 2.870 123.211 121.300 -1.598 0.000 2.929 334 W HA 0.296 4.956 4.660 -0.000 0.000 0.363 334 W C -1.389 174.437 176.519 -1.155 0.000 1.168 334 W CA -1.194 55.385 57.345 -1.277 0.000 1.163 334 W CB 1.003 30.282 29.460 -0.301 0.000 1.455 334 W HN 0.453 nan 8.180 nan 0.000 0.568 335 W N 5.172 126.026 121.300 -0.744 0.000 2.081 335 W HA 0.197 4.857 4.660 -0.000 0.000 0.433 335 W C 0.115 176.697 176.519 0.105 0.000 0.876 335 W CA -0.154 57.020 57.345 -0.286 0.000 1.631 335 W CB -0.202 29.084 29.460 -0.291 0.000 1.757 335 W HN -0.119 nan 8.180 nan 0.000 0.298 336 M N 1.700 121.431 119.600 0.218 0.000 2.241 336 M HA 0.000 4.480 4.480 -0.000 0.000 0.335 336 M C 0.868 177.249 176.300 0.136 0.000 1.122 336 M CA 0.430 55.867 55.300 0.229 0.000 1.164 336 M CB 0.680 33.352 32.600 0.119 0.000 1.459 336 M HN 0.256 nan 8.290 nan 0.000 0.461 337 N N 0.898 119.632 118.700 0.057 0.000 2.361 337 N HA 0.070 4.810 4.740 -0.000 0.000 0.253 337 N C -0.681 174.801 175.510 -0.047 0.000 1.413 337 N CA -0.042 53.004 53.050 -0.007 0.000 0.821 337 N CB 0.436 38.864 38.487 -0.099 0.000 1.380 337 N HN 0.690 nan 8.380 nan 0.000 0.493 338 K N -0.062 120.267 120.400 -0.119 0.000 3.224 338 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 338 K C -0.807 175.543 176.600 -0.417 0.000 1.165 338 K CA 0.782 56.869 56.287 -0.334 0.000 0.801 338 K CB -1.797 30.462 32.500 -0.402 0.000 1.286 338 K HN 0.430 nan 8.250 nan 0.000 0.500 339 c N -1.072 117.265 118.600 -0.437 0.000 2.638 339 c HA 0.287 4.857 4.570 -0.000 0.000 0.470 339 c C 0.174 174.177 174.090 -0.144 0.000 1.382 339 c CA 0.788 56.899 56.329 -0.364 0.000 2.604 339 c CB 0.021 42.194 42.510 -0.562 0.000 2.937 339 c HN 0.885 nan 8.230 nan 0.000 0.556 340 H N -2.326 116.708 119.070 -0.060 0.000 2.987 340 H HA 0.641 5.197 4.556 -0.000 0.000 0.316 340 H C -0.456 175.018 175.328 0.244 0.000 1.380 340 H CA 0.000 56.167 56.048 0.199 0.000 1.160 340 H CB 0.673 30.615 29.762 0.299 0.000 1.865 340 H HN -0.037 nan 8.280 nan 0.000 0.521 341 A N 0.528 123.785 122.820 0.727 0.000 2.427 341 A HA 0.637 4.957 4.320 -0.000 0.000 0.225 341 A C 0.667 178.404 177.584 0.254 0.000 1.257 341 A CA 0.419 52.739 52.037 0.473 0.000 0.985 341 A CB 0.175 19.389 19.000 0.358 0.000 1.136 341 A HN 1.186 nan 8.150 nan 0.000 0.538 342 G N -0.791 108.238 108.800 0.382 0.000 2.744 342 G HA2 0.509 4.469 3.960 -0.000 0.000 0.286 342 G HA3 0.509 4.469 3.960 -0.000 0.000 0.286 342 G C -1.238 173.729 174.900 0.112 0.000 1.497 342 G CA -0.151 45.077 45.100 0.214 0.000 1.070 342 G HN 0.318 nan 8.290 nan 0.000 0.539 343 H N 4.192 123.036 119.070 -0.377 0.000 2.439 343 H HA 0.182 4.738 4.556 -0.000 0.000 0.228 343 H C 0.546 175.308 175.328 -0.943 0.000 1.423 343 H CA -0.609 54.753 56.048 -1.143 0.000 1.386 343 H CB 0.596 29.685 29.762 -1.122 0.000 1.641 343 H HN 0.372 nan 8.280 nan 0.000 0.508 344 L N 0.916 121.544 121.223 -0.992 0.000 2.549 344 L HA -0.042 4.298 4.340 -0.000 0.000 0.229 344 L C 0.705 177.267 176.870 -0.513 0.000 1.158 344 L CA 0.512 55.067 54.840 -0.474 0.000 0.842 344 L CB -0.211 41.853 42.059 0.009 0.000 0.952 344 L HN 0.407 nan 8.230 nan 0.000 0.452 345 N N 0.188 118.448 118.700 -0.733 0.000 2.238 345 N HA 0.119 4.859 4.740 -0.000 0.000 0.222 345 N C 0.768 175.948 175.510 -0.550 0.000 1.133 345 N CA 0.070 52.874 53.050 -0.410 0.000 0.854 345 N CB 0.617 39.206 38.487 0.170 0.000 1.041 345 N HN 0.177 nan 8.380 nan 0.000 0.510 346 G N -0.492 107.724 108.800 -0.974 0.000 2.588 346 G HA2 0.304 4.264 3.960 -0.000 0.000 0.278 346 G HA3 0.304 4.264 3.960 -0.000 0.000 0.278 346 G C -0.060 174.618 174.900 -0.369 0.000 1.307 346 G CA -0.422 44.184 45.100 -0.824 0.000 1.016 346 G HN -0.007 nan 8.290 nan 0.000 0.503 347 V N -0.036 119.731 119.914 -0.245 0.000 2.694 347 V HA -0.015 4.105 4.120 -0.000 0.000 0.306 347 V C -0.033 175.841 176.094 -0.367 0.000 1.054 347 V CA 0.089 62.219 62.300 -0.282 0.000 1.161 347 V CB 0.357 31.934 31.823 -0.411 0.000 0.916 347 V HN 0.497 nan 8.190 nan 0.000 0.490 348 Y N 5.180 125.245 120.300 -0.393 0.000 2.359 348 Y HA 0.387 4.937 4.550 -0.000 0.000 0.334 348 Y C -0.455 175.196 175.900 -0.415 0.000 1.058 348 Y CA -0.293 57.646 58.100 -0.268 0.000 1.244 348 Y CB 0.537 38.920 38.460 -0.129 0.000 1.187 348 Y HN 0.573 nan 8.280 nan 0.000 0.510 349 Y N 4.719 124.774 120.300 -0.408 0.000 2.345 349 Y HA 0.224 4.774 4.550 -0.000 0.000 0.331 349 Y C -0.064 175.652 175.900 -0.306 0.000 0.959 349 Y CA -1.052 56.883 58.100 -0.274 0.000 1.204 349 Y CB 1.153 39.408 38.460 -0.343 0.000 1.135 349 Y HN 0.533 nan 8.280 nan 0.000 0.477 350 Q N 1.842 121.637 119.800 -0.009 0.000 2.263 350 Q HA 0.304 4.644 4.340 -0.000 0.000 0.289 350 Q C 1.099 176.649 176.000 -0.749 0.000 1.061 350 Q CA 1.758 57.460 55.803 -0.170 0.000 0.927 350 Q CB 0.315 29.057 28.738 0.006 0.000 1.154 350 Q HN 0.967 nan 8.270 nan 0.000 0.378 351 G N 2.352 109.926 108.800 -2.044 0.000 2.199 351 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 351 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 351 G C 0.902 174.716 174.900 -1.810 0.000 0.982 351 G CA 0.469 44.471 45.100 -1.830 0.000 0.632 351 G HN 1.710 nan 8.290 nan 0.000 0.529 352 G N -1.407 106.482 108.800 -1.519 0.000 2.990 352 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.225 352 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.225 352 G C 0.669 175.320 174.900 -0.415 0.000 1.304 352 G CA 1.127 45.733 45.100 -0.823 0.000 0.816 352 G HN 1.736 nan 8.290 nan 0.000 0.528 353 T N 1.988 116.409 114.554 -0.221 0.000 2.851 353 T HA 0.562 4.912 4.350 -0.000 0.000 0.298 353 T C -0.276 174.439 174.700 0.025 0.000 0.977 353 T CA 0.906 63.016 62.100 0.017 0.000 1.126 353 T CB 0.483 69.373 68.868 0.037 0.000 0.916 353 T HN 0.999 nan 8.240 nan 0.000 0.529 354 Y N 0.217 120.419 120.300 -0.164 0.000 2.625 354 Y HA 0.717 5.267 4.550 -0.000 0.000 0.338 354 Y C -0.368 175.424 175.900 -0.179 0.000 1.123 354 Y CA -1.368 56.569 58.100 -0.272 0.000 1.046 354 Y CB 0.868 38.864 38.460 -0.773 0.000 1.299 354 Y HN 0.597 nan 8.280 nan 0.000 0.464 355 S N 0.518 116.083 115.700 -0.225 0.000 2.739 355 S HA 0.363 4.833 4.470 -0.000 0.000 0.306 355 S C 0.107 174.426 174.600 -0.469 0.000 1.115 355 S CA -0.615 57.291 58.200 -0.491 0.000 0.985 355 S CB 1.721 64.718 63.200 -0.338 0.000 1.133 355 S HN 0.947 nan 8.310 nan 0.000 0.541 356 K N -0.640 119.268 120.400 -0.820 0.000 2.551 356 K HA 0.311 4.631 4.320 -0.000 0.000 0.192 356 K C 1.283 177.779 176.600 -0.175 0.000 1.027 356 K CA 0.547 56.543 56.287 -0.484 0.000 1.059 356 K CB -0.278 31.858 32.500 -0.608 0.000 0.831 356 K HN 0.536 nan 8.250 nan 0.000 0.508 357 A N 1.663 124.383 122.820 -0.167 0.000 1.901 357 A HA -0.057 4.263 4.320 -0.000 0.000 0.210 357 A C 2.168 179.754 177.584 0.003 0.000 1.208 357 A CA 0.866 52.853 52.037 -0.083 0.000 0.644 357 A CB -0.483 18.456 19.000 -0.103 0.000 0.863 357 A HN 0.445 nan 8.150 nan 0.000 0.454 358 S N 0.610 116.336 115.700 0.043 0.000 2.507 358 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 358 S C 1.065 175.787 174.600 0.204 0.000 0.988 358 S CA 0.952 59.230 58.200 0.131 0.000 0.944 358 S CB -1.430 61.880 63.200 0.184 0.000 0.762 358 S HN 0.750 nan 8.310 nan 0.000 0.526 359 T N 0.310 114.989 114.554 0.208 0.000 2.897 359 T HA 0.364 4.714 4.350 -0.000 0.000 0.294 359 T C -1.108 173.685 174.700 0.155 0.000 1.004 359 T CA -1.619 60.633 62.100 0.254 0.000 1.106 359 T CB 1.193 70.259 68.868 0.329 0.000 0.949 359 T HN 0.026 nan 8.240 nan 0.000 0.520 360 P HA -0.082 nan 4.420 nan 0.000 0.215 360 P C 0.680 178.026 177.300 0.078 0.000 1.157 360 P CA 1.182 64.341 63.100 0.098 0.000 0.863 360 P CB 0.155 31.915 31.700 0.099 0.000 0.787 361 N N -1.260 117.505 118.700 0.108 0.000 2.235 361 N HA 0.134 4.874 4.740 -0.000 0.000 0.209 361 N C 1.278 176.739 175.510 -0.082 0.000 1.122 361 N CA 0.806 53.892 53.050 0.061 0.000 0.845 361 N CB 0.403 38.998 38.487 0.181 0.000 1.004 361 N HN 0.265 nan 8.380 nan 0.000 0.499 362 G N 0.585 109.374 108.800 -0.018 0.000 2.184 362 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 362 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 362 G C -0.308 174.586 174.900 -0.010 0.000 0.975 362 G CA 0.134 45.183 45.100 -0.085 0.000 0.642 362 G HN 0.446 nan 8.290 nan 0.000 0.536 363 Y N 1.705 122.141 120.300 0.227 0.000 2.360 363 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 363 Y C 0.512 176.582 175.900 0.284 0.000 1.039 363 Y CA -0.857 57.371 58.100 0.214 0.000 1.109 363 Y CB 1.091 39.593 38.460 0.070 0.000 1.201 363 Y HN 0.258 nan 8.280 nan 0.000 0.458 364 D N 2.296 122.872 120.400 0.292 0.000 2.426 364 D HA -0.098 4.542 4.640 -0.000 0.000 0.261 364 D C -0.005 176.471 176.300 0.293 0.000 1.245 364 D CA 0.058 54.101 54.000 0.071 0.000 0.917 364 D CB 0.327 40.686 40.800 -0.734 0.000 1.123 364 D HN 0.699 nan 8.370 nan 0.000 0.508 365 N N 1.444 120.372 118.700 0.381 0.000 2.194 365 N HA 0.122 4.862 4.740 -0.000 0.000 0.231 365 N C 0.679 176.302 175.510 0.188 0.000 1.247 365 N CA -0.539 52.715 53.050 0.340 0.000 0.884 365 N CB 0.320 38.994 38.487 0.312 0.000 1.146 365 N HN 0.373 nan 8.380 nan 0.000 0.516 366 G N 0.562 109.419 108.800 0.095 0.000 2.553 366 G HA2 0.446 4.406 3.960 -0.000 0.000 0.278 366 G HA3 0.446 4.406 3.960 -0.000 0.000 0.278 366 G C -0.146 174.664 174.900 -0.149 0.000 1.349 366 G CA -0.744 44.317 45.100 -0.066 0.000 1.037 366 G HN 0.240 nan 8.290 nan 0.000 0.508 367 I N 1.541 122.009 120.570 -0.170 0.000 2.243 367 I HA 0.214 4.384 4.170 -0.000 0.000 0.297 367 I C 0.394 176.488 176.117 -0.040 0.000 1.161 367 I CA 0.094 61.262 61.300 -0.220 0.000 1.298 367 I CB -0.446 37.422 38.000 -0.221 0.000 1.475 367 I HN 0.283 nan 8.210 nan 0.000 0.561 368 I N 1.809 122.385 120.570 0.011 0.000 2.822 368 I HA 0.547 4.717 4.170 -0.000 0.000 0.312 368 I C -0.958 175.338 176.117 0.298 0.000 1.011 368 I CA -0.608 60.785 61.300 0.155 0.000 1.105 368 I CB 2.673 40.750 38.000 0.128 0.000 1.291 368 I HN 0.602 nan 8.210 nan 0.000 0.474 369 W N 4.386 125.742 121.300 0.092 0.000 2.183 369 W HA 0.423 5.083 4.660 -0.000 0.000 0.289 369 W C 0.318 176.882 176.519 0.074 0.000 1.029 369 W CA -0.368 57.042 57.345 0.109 0.000 1.264 369 W CB 1.851 31.414 29.460 0.171 0.000 1.232 369 W HN 0.919 nan 8.180 nan 0.000 0.311 370 A N 1.532 124.252 122.820 -0.167 0.000 1.971 370 A HA -0.313 4.007 4.320 -0.000 0.000 0.222 370 A C 1.940 179.251 177.584 -0.455 0.000 1.182 370 A CA 2.961 54.729 52.037 -0.450 0.000 0.649 370 A CB -0.867 17.662 19.000 -0.785 0.000 0.818 370 A HN 0.587 nan 8.150 nan 0.000 0.458 371 T N -6.484 107.904 114.554 -0.276 0.000 3.163 371 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 371 T C 1.022 175.899 174.700 0.296 0.000 1.156 371 T CA 1.214 63.327 62.100 0.022 0.000 1.072 371 T CB -0.185 68.654 68.868 -0.048 0.000 0.937 371 T HN 0.680 nan 8.240 nan 0.000 0.528 372 W N 1.069 122.447 121.300 0.129 0.000 3.336 372 W HA 0.451 5.111 4.660 -0.000 0.000 0.221 372 W C -0.606 175.968 176.519 0.093 0.000 1.086 372 W CA -0.331 57.127 57.345 0.188 0.000 1.457 372 W CB 1.034 30.698 29.460 0.341 0.000 0.756 372 W HN -0.166 nan 8.180 nan 0.000 0.783 373 K N 0.246 120.662 120.400 0.027 0.000 2.551 373 K HA 0.207 4.527 4.320 -0.000 0.000 0.269 373 K C -0.607 175.954 176.600 -0.065 0.000 0.949 373 K CA -0.667 55.532 56.287 -0.146 0.000 0.849 373 K CB 1.348 33.766 32.500 -0.136 0.000 1.411 373 K HN -0.293 nan 8.250 nan 0.000 0.432 374 T N 0.876 115.381 114.554 -0.081 0.000 2.939 374 T HA -0.042 4.308 4.350 -0.000 0.000 0.319 374 T C 1.402 176.075 174.700 -0.044 0.000 1.082 374 T CA 0.316 62.385 62.100 -0.052 0.000 1.133 374 T CB 0.338 69.221 68.868 0.025 0.000 1.019 374 T HN 0.606 nan 8.240 nan 0.000 0.548 375 R N 2.459 122.845 120.500 -0.190 0.000 2.377 375 R HA -0.046 4.293 4.340 -0.000 0.000 0.207 375 R C 0.528 176.489 176.300 -0.564 0.000 1.075 375 R CA 0.962 56.861 56.100 -0.335 0.000 1.035 375 R CB -0.261 29.765 30.300 -0.458 0.000 0.857 375 R HN 0.744 nan 8.270 nan 0.000 0.475 376 W N -0.005 121.203 121.300 -0.153 0.000 2.862 376 W HA 0.279 4.938 4.660 -0.000 0.000 0.426 376 W C -0.674 175.663 176.519 -0.304 0.000 0.950 376 W CA -1.009 55.969 57.345 -0.610 0.000 2.150 376 W CB 0.414 29.571 29.460 -0.505 0.000 1.161 376 W HN -0.010 nan 8.180 nan 0.000 0.696 377 Y N 1.122 121.465 120.300 0.073 0.000 2.331 377 Y HA 0.466 5.016 4.550 -0.000 0.000 0.326 377 Y C -0.441 175.608 175.900 0.249 0.000 1.020 377 Y CA -1.358 56.833 58.100 0.151 0.000 1.136 377 Y CB 1.380 39.863 38.460 0.038 0.000 1.157 377 Y HN -0.237 nan 8.280 nan 0.000 0.444 378 S N 7.490 123.118 115.700 -0.119 0.000 2.457 378 S HA 0.522 4.992 4.470 -0.000 0.000 0.289 378 S C -0.129 174.362 174.600 -0.181 0.000 1.163 378 S CA -0.920 57.230 58.200 -0.084 0.000 1.078 378 S CB 0.152 63.323 63.200 -0.048 0.000 0.987 378 S HN 0.655 nan 8.310 nan 0.000 0.482 379 M N 4.138 123.701 119.600 -0.062 0.000 2.243 379 M HA 0.088 4.568 4.480 -0.000 0.000 0.309 379 M C 1.440 177.623 176.300 -0.194 0.000 1.050 379 M CA 0.577 55.858 55.300 -0.031 0.000 1.139 379 M CB -0.185 32.434 32.600 0.031 0.000 1.457 379 M HN 0.812 nan 8.290 nan 0.000 0.440 380 K N 0.987 121.105 120.400 -0.470 0.000 2.242 380 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 380 K C -0.107 176.262 176.600 -0.386 0.000 1.050 380 K CA 0.987 56.686 56.287 -0.981 0.000 0.981 380 K CB 0.635 32.062 32.500 -1.789 0.000 0.795 380 K HN 0.535 nan 8.250 nan 0.000 0.477 381 K N 0.146 120.397 120.400 -0.248 0.000 2.502 381 K HA 0.290 4.610 4.320 -0.000 0.000 0.257 381 K C -1.476 175.036 176.600 -0.147 0.000 0.938 381 K CA -0.654 55.540 56.287 -0.154 0.000 0.819 381 K CB 2.454 34.849 32.500 -0.175 0.000 1.333 381 K HN -0.188 nan 8.250 nan 0.000 0.434 382 T N 1.020 115.481 114.554 -0.155 0.000 2.933 382 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 382 T C -1.325 173.239 174.700 -0.226 0.000 1.092 382 T CA -0.529 61.457 62.100 -0.189 0.000 1.008 382 T CB 1.895 70.665 68.868 -0.163 0.000 1.102 382 T HN 0.538 nan 8.240 nan 0.000 0.469 383 T N 3.278 117.668 114.554 -0.274 0.000 2.952 383 T HA 0.575 4.925 4.350 -0.000 0.000 0.305 383 T C -0.900 173.576 174.700 -0.374 0.000 1.064 383 T CA -0.683 61.226 62.100 -0.318 0.000 1.008 383 T CB 1.215 69.896 68.868 -0.312 0.000 1.078 383 T HN 0.448 nan 8.240 nan 0.000 0.459 384 M N 3.931 123.241 119.600 -0.483 0.000 2.093 384 M HA 0.437 4.917 4.480 -0.000 0.000 0.297 384 M C -0.750 175.056 176.300 -0.823 0.000 0.938 384 M CA -0.755 54.118 55.300 -0.712 0.000 0.920 384 M CB 1.757 33.774 32.600 -0.971 0.000 1.517 384 M HN 0.559 nan 8.290 nan 0.000 0.427 385 K N 3.938 124.090 120.400 -0.412 0.000 2.469 385 K HA 0.888 5.208 4.320 -0.000 0.000 0.254 385 K C -1.113 175.704 176.600 0.361 0.000 0.939 385 K CA -0.944 55.337 56.287 -0.010 0.000 0.812 385 K CB 2.530 35.051 32.500 0.037 0.000 1.301 385 K HN 0.741 nan 8.250 nan 0.000 0.433 386 I N -0.626 120.268 120.570 0.540 0.000 2.846 386 I HA 0.736 4.906 4.170 -0.000 0.000 0.307 386 I C -0.823 175.524 176.117 0.383 0.000 1.053 386 I CA -1.291 60.332 61.300 0.539 0.000 1.050 386 I CB 1.897 40.230 38.000 0.555 0.000 1.239 386 I HN 0.835 nan 8.210 nan 0.000 0.439 387 I N 3.078 123.711 120.570 0.106 0.000 2.842 387 I HA 0.486 4.656 4.170 -0.000 0.000 0.297 387 I C -2.787 173.156 176.117 -0.291 0.000 1.380 387 I CA -2.089 59.037 61.300 -0.291 0.000 1.018 387 I CB 3.093 40.392 38.000 -1.167 0.000 1.311 387 I HN 0.408 nan 8.210 nan 0.000 0.439 388 P HA 0.010 nan 4.420 nan 0.000 0.264 388 P C 0.255 177.441 177.300 -0.191 0.000 1.179 388 P CA 0.474 63.248 63.100 -0.545 0.000 0.763 388 P CB 0.286 31.715 31.700 -0.452 0.000 0.806 389 F N 3.594 123.388 119.950 -0.260 0.000 2.095 389 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 389 F C 1.780 177.504 175.800 -0.127 0.000 1.104 389 F CA 1.474 59.394 58.000 -0.134 0.000 1.232 389 F CB -0.143 38.820 39.000 -0.061 0.000 0.987 389 F HN 0.399 nan 8.300 nan 0.000 0.475 390 N N 0.489 119.152 118.700 -0.062 0.000 2.586 390 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 390 N C 1.276 176.701 175.510 -0.142 0.000 1.085 390 N CA 0.813 53.764 53.050 -0.165 0.000 0.921 390 N CB -0.521 37.886 38.487 -0.134 0.000 0.954 390 N HN 0.107 nan 8.380 nan 0.000 0.448 391 R N -0.129 120.295 120.500 -0.125 0.000 2.297 391 R HA 0.345 4.685 4.340 -0.000 0.000 0.197 391 R C -0.595 175.647 176.300 -0.096 0.000 0.943 391 R CA 0.210 56.223 56.100 -0.146 0.000 1.038 391 R CB 0.064 30.216 30.300 -0.247 0.000 0.957 391 R HN 0.340 nan 8.270 nan 0.000 0.484 392 L N 0.179 121.372 121.223 -0.050 0.000 2.381 392 L HA 0.606 4.946 4.340 -0.000 0.000 0.274 392 L C -0.511 176.328 176.870 -0.052 0.000 0.988 392 L CA -0.686 54.156 54.840 0.004 0.000 0.824 392 L CB 2.242 44.371 42.059 0.117 0.000 1.263 392 L HN 0.018 nan 8.230 nan 0.000 0.410 393 T N 0.000 114.528 114.554 -0.043 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 393 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658