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 3bvh_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 GYANGIIWAT WKTRWYSMKK TTMKIIPFNR LTI 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 0.000 174.755 174.700 0.091 0.000 1.109 102 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 102 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 103 H N 1.316 120.392 119.070 0.010 0.000 2.389 103 H HA -0.042 4.514 4.556 0.000 0.000 0.299 103 H C 2.193 177.535 175.328 0.023 0.000 1.081 103 H CA 1.074 57.131 56.048 0.016 0.000 1.345 103 H CB 0.158 29.928 29.762 0.013 0.000 1.393 103 H HN 0.164 nan 8.280 nan 0.000 0.520 104 D N 0.497 120.981 120.400 0.142 0.000 2.149 104 D HA -0.155 4.485 4.640 0.000 0.000 0.194 104 D C 2.083 178.433 176.300 0.083 0.000 1.001 104 D CA 1.642 55.695 54.000 0.088 0.000 0.849 104 D CB -0.027 40.806 40.800 0.054 0.000 0.939 104 D HN 0.183 nan 8.370 nan 0.000 0.449 105 S N -1.081 114.667 115.700 0.081 0.000 2.371 105 S HA -0.080 4.390 4.470 0.000 0.000 0.221 105 S C 1.979 176.647 174.600 0.112 0.000 1.036 105 S CA 0.899 59.147 58.200 0.080 0.000 0.965 105 S CB -0.278 62.951 63.200 0.048 0.000 0.845 105 S HN 0.303 nan 8.310 nan 0.000 0.475 106 S N 1.313 117.076 115.700 0.104 0.000 2.383 106 S HA -0.041 4.429 4.470 0.000 0.000 0.229 106 S C 1.746 176.432 174.600 0.145 0.000 1.030 106 S CA 1.035 59.305 58.200 0.116 0.000 1.002 106 S CB -0.354 62.903 63.200 0.095 0.000 0.829 106 S HN 0.519 nan 8.310 nan 0.000 0.467 107 I N 0.273 120.904 120.570 0.101 0.000 2.480 107 I HA 0.044 4.214 4.170 0.000 0.000 0.251 107 I C 2.263 178.423 176.117 0.072 0.000 1.124 107 I CA 0.722 62.060 61.300 0.064 0.000 1.444 107 I CB -0.086 37.934 38.000 0.033 0.000 1.098 107 I HN 0.202 nan 8.210 nan 0.000 0.428 108 R N -0.511 120.044 120.500 0.091 0.000 2.307 108 R HA -0.152 4.188 4.340 0.000 0.000 0.199 108 R C 1.938 178.304 176.300 0.110 0.000 1.000 108 R CA 0.738 56.885 56.100 0.080 0.000 1.023 108 R CB -0.244 30.100 30.300 0.073 0.000 0.908 108 R HN 0.461 nan 8.270 nan 0.000 0.473 109 Y N 1.409 121.723 120.300 0.023 0.000 2.263 109 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 109 Y C 1.684 177.602 175.900 0.030 0.000 1.130 109 Y CA 1.168 59.283 58.100 0.024 0.000 1.179 109 Y CB -0.202 38.270 38.460 0.021 0.000 0.998 109 Y HN -0.100 nan 8.280 nan 0.000 0.532 110 L N 0.022 121.136 121.223 -0.181 0.000 2.056 110 L HA -0.245 4.095 4.340 0.000 0.000 0.207 110 L C 2.481 179.275 176.870 -0.126 0.000 1.078 110 L CA 1.653 56.347 54.840 -0.243 0.000 0.749 110 L CB -0.874 41.134 42.059 -0.085 0.000 0.901 110 L HN 0.230 nan 8.230 nan 0.000 0.433 111 Q N 0.432 120.208 119.800 -0.041 0.000 2.152 111 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 111 Q C 1.954 177.968 176.000 0.024 0.000 0.985 111 Q CA 1.876 57.695 55.803 0.028 0.000 0.863 111 Q CB -0.274 28.482 28.738 0.029 0.000 0.904 111 Q HN 0.583 nan 8.270 nan 0.000 0.422 112 E N -0.212 119.968 120.200 -0.034 0.000 2.347 112 E HA -0.110 4.240 4.350 0.000 0.000 0.196 112 E C 1.553 178.106 176.600 -0.078 0.000 1.008 112 E CA 0.408 56.785 56.400 -0.038 0.000 0.852 112 E CB 0.211 29.901 29.700 -0.017 0.000 0.783 112 E HN 0.302 nan 8.360 nan 0.000 0.505 113 I N -0.371 120.119 120.570 -0.133 0.000 2.810 113 I HA -0.131 4.039 4.170 0.000 0.000 0.262 113 I C 2.107 178.189 176.117 -0.058 0.000 1.131 113 I CA 0.693 61.913 61.300 -0.133 0.000 1.453 113 I CB -0.934 36.922 38.000 -0.241 0.000 1.161 113 I HN 0.121 nan 8.210 nan 0.000 0.444 114 Y N 2.696 122.929 120.300 -0.112 0.000 2.165 114 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 114 Y C 2.076 177.944 175.900 -0.054 0.000 1.155 114 Y CA 2.027 60.083 58.100 -0.074 0.000 1.164 114 Y CB -0.684 37.738 38.460 -0.064 0.000 0.978 114 Y HN 0.259 nan 8.280 nan 0.000 0.513 115 N N -0.973 117.626 118.700 -0.169 0.000 2.494 115 N HA -0.116 4.624 4.740 0.000 0.000 0.182 115 N C 1.873 177.273 175.510 -0.184 0.000 1.076 115 N CA 0.636 53.552 53.050 -0.224 0.000 0.908 115 N CB -0.091 38.366 38.487 -0.049 0.000 0.967 115 N HN 0.300 nan 8.380 nan 0.000 0.449 116 S N 1.326 116.941 115.700 -0.142 0.000 2.371 116 S HA 0.005 4.476 4.470 0.000 0.000 0.221 116 S C 1.542 176.067 174.600 -0.124 0.000 1.036 116 S CA 0.900 59.038 58.200 -0.104 0.000 0.965 116 S CB -0.169 62.986 63.200 -0.075 0.000 0.845 116 S HN 0.294 nan 8.310 nan 0.000 0.475 117 N N 1.136 119.745 118.700 -0.152 0.000 2.104 117 N HA -0.114 4.627 4.740 0.000 0.000 0.190 117 N C 1.619 177.024 175.510 -0.174 0.000 1.024 117 N CA 1.387 54.353 53.050 -0.140 0.000 0.853 117 N CB -0.287 38.124 38.487 -0.126 0.000 1.008 117 N HN 0.378 nan 8.380 nan 0.000 0.424 118 N N 1.090 119.620 118.700 -0.283 0.000 2.025 118 N HA -0.198 4.542 4.740 0.000 0.000 0.194 118 N C 1.709 177.128 175.510 -0.152 0.000 1.044 118 N CA 1.025 53.919 53.050 -0.261 0.000 0.851 118 N CB -0.312 37.942 38.487 -0.388 0.000 1.036 118 N HN 0.136 nan 8.380 nan 0.000 0.422 119 Q N 1.044 120.764 119.800 -0.133 0.000 2.234 119 Q HA -0.073 4.268 4.340 0.000 0.000 0.206 119 Q C 1.435 177.395 176.000 -0.067 0.000 0.980 119 Q CA 1.614 57.366 55.803 -0.085 0.000 0.869 119 Q CB -0.025 28.671 28.738 -0.070 0.000 0.912 119 Q HN 0.306 nan 8.270 nan 0.000 0.436 120 K N -0.485 119.871 120.400 -0.073 0.000 2.062 120 K HA -0.027 4.293 4.320 0.000 0.000 0.205 120 K C 2.031 178.601 176.600 -0.049 0.000 1.051 120 K CA 1.330 57.584 56.287 -0.054 0.000 0.941 120 K CB -0.104 32.364 32.500 -0.053 0.000 0.719 120 K HN 0.276 nan 8.250 nan 0.000 0.440 121 I N 0.685 121.218 120.570 -0.061 0.000 2.226 121 I HA -0.274 3.896 4.170 0.000 0.000 0.245 121 I C 2.165 178.258 176.117 -0.041 0.000 1.100 121 I CA 0.977 62.248 61.300 -0.050 0.000 1.374 121 I CB -0.276 37.688 38.000 -0.059 0.000 1.057 121 I HN -0.065 nan 8.210 nan 0.000 0.413 122 V N 1.516 121.402 119.914 -0.047 0.000 2.332 122 V HA -0.293 3.827 4.120 0.000 0.000 0.248 122 V C 2.094 178.171 176.094 -0.028 0.000 1.055 122 V CA 2.054 64.332 62.300 -0.036 0.000 1.038 122 V CB -0.789 31.010 31.823 -0.040 0.000 0.651 122 V HN 0.492 nan 8.190 nan 0.000 0.450 123 N N -0.222 118.460 118.700 -0.030 0.000 2.300 123 N HA -0.061 4.679 4.740 0.000 0.000 0.179 123 N C 1.628 177.126 175.510 -0.020 0.000 1.016 123 N CA 0.847 53.883 53.050 -0.023 0.000 0.876 123 N CB -0.307 38.166 38.487 -0.023 0.000 0.979 123 N HN 0.379 nan 8.380 nan 0.000 0.432 124 L N 1.758 122.967 121.223 -0.022 0.000 2.109 124 L HA -0.008 4.332 4.340 0.000 0.000 0.207 124 L C 1.718 178.579 176.870 -0.016 0.000 1.086 124 L CA 1.645 56.474 54.840 -0.018 0.000 0.760 124 L CB -0.325 41.722 42.059 -0.020 0.000 0.910 124 L HN -0.056 nan 8.230 nan 0.000 0.437 125 K N -0.498 119.892 120.400 -0.017 0.000 2.217 125 K HA -0.112 4.208 4.320 0.000 0.000 0.202 125 K C 1.832 178.425 176.600 -0.012 0.000 1.051 125 K CA 1.319 57.598 56.287 -0.014 0.000 0.952 125 K CB -0.032 32.459 32.500 -0.015 0.000 0.736 125 K HN 0.486 nan 8.250 nan 0.000 0.453 126 E N 0.763 120.955 120.200 -0.013 0.000 2.152 126 E HA -0.123 4.227 4.350 0.000 0.000 0.192 126 E C 1.654 178.249 176.600 -0.010 0.000 0.983 126 E CA 0.871 57.264 56.400 -0.011 0.000 0.818 126 E CB 0.154 29.847 29.700 -0.012 0.000 0.758 126 E HN 0.219 nan 8.360 nan 0.000 0.467 127 K N 0.418 120.812 120.400 -0.010 0.000 2.167 127 K HA -0.021 4.299 4.320 0.000 0.000 0.203 127 K C 2.094 178.689 176.600 -0.008 0.000 1.052 127 K CA 0.542 56.824 56.287 -0.009 0.000 0.956 127 K CB 0.182 32.677 32.500 -0.009 0.000 0.735 127 K HN -0.044 nan 8.250 nan 0.000 0.451 128 V N 1.519 121.428 119.914 -0.008 0.000 2.490 128 V HA -0.244 3.876 4.120 0.000 0.000 0.250 128 V C 2.285 178.375 176.094 -0.006 0.000 1.061 128 V CA 1.998 64.294 62.300 -0.007 0.000 1.064 128 V CB -0.575 31.243 31.823 -0.007 0.000 0.670 128 V HN 0.327 nan 8.190 nan 0.000 0.461 129 A N -0.657 122.159 122.820 -0.007 0.000 1.898 129 A HA -0.245 4.075 4.320 0.000 0.000 0.216 129 A C 2.179 179.759 177.584 -0.006 0.000 1.181 129 A CA 1.625 53.659 52.037 -0.006 0.000 0.620 129 A CB -0.423 18.574 19.000 -0.006 0.000 0.819 129 A HN 0.589 nan 8.150 nan 0.000 0.442 130 Q N -1.016 118.781 119.800 -0.006 0.000 2.124 130 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 130 Q C 2.034 178.030 176.000 -0.005 0.000 0.977 130 Q CA 1.413 57.213 55.803 -0.006 0.000 0.850 130 Q CB -0.336 28.399 28.738 -0.006 0.000 0.901 130 Q HN 0.595 nan 8.270 nan 0.000 0.429 131 L N 1.017 122.237 121.223 -0.005 0.000 2.056 131 L HA -0.166 4.174 4.340 0.000 0.000 0.207 131 L C 2.125 178.992 176.870 -0.005 0.000 1.078 131 L CA 1.868 56.706 54.840 -0.005 0.000 0.749 131 L CB -0.406 41.650 42.059 -0.005 0.000 0.901 131 L HN 0.161 nan 8.230 nan 0.000 0.433 132 E N -0.466 119.731 120.200 -0.005 0.000 2.085 132 E HA -0.264 4.086 4.350 0.000 0.000 0.194 132 E C 2.066 178.663 176.600 -0.004 0.000 0.994 132 E CA 1.224 57.621 56.400 -0.004 0.000 0.801 132 E CB -0.212 29.486 29.700 -0.004 0.000 0.743 132 E HN 0.638 nan 8.360 nan 0.000 0.453 133 A N 0.396 123.213 122.820 -0.004 0.000 2.070 133 A HA -0.164 4.156 4.320 0.000 0.000 0.220 133 A C 1.804 179.385 177.584 -0.004 0.000 1.159 133 A CA 1.110 53.145 52.037 -0.004 0.000 0.656 133 A CB -0.125 18.872 19.000 -0.004 0.000 0.800 133 A HN 0.231 nan 8.150 nan 0.000 0.453 134 Q N -1.559 118.238 119.800 -0.004 0.000 2.319 134 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 134 Q C 0.481 176.478 176.000 -0.004 0.000 0.896 134 Q CA 0.378 56.178 55.803 -0.004 0.000 0.942 134 Q CB -0.203 28.532 28.738 -0.004 0.000 1.083 134 Q HN 0.628 nan 8.270 nan 0.000 0.510 135 C N 1.571 120.869 119.300 -0.004 0.000 2.513 135 C HA 0.341 4.801 4.460 0.000 0.000 0.281 135 C C 1.355 176.343 174.990 -0.004 0.000 1.501 135 C CA -0.503 58.512 59.018 -0.004 0.000 1.749 135 C CB -0.134 27.604 27.740 -0.004 0.000 2.955 135 C HN 0.295 nan 8.230 nan 0.000 0.532 136 Q N 0.259 120.056 119.800 -0.004 0.000 2.423 136 Q HA 0.173 4.513 4.340 0.000 0.000 0.231 136 Q C 0.735 176.732 176.000 -0.004 0.000 0.894 136 Q CA 0.603 56.403 55.803 -0.004 0.000 0.938 136 Q CB 0.294 29.030 28.738 -0.004 0.000 1.079 136 Q HN 0.616 nan 8.270 nan 0.000 0.552 137 E N 2.245 122.442 120.200 -0.005 0.000 2.390 137 E HA 0.243 4.593 4.350 0.000 0.000 0.261 137 E C -1.880 174.717 176.600 -0.006 0.000 1.076 137 E CA -1.326 55.070 56.400 -0.006 0.000 0.905 137 E CB 0.067 29.763 29.700 -0.007 0.000 0.984 137 E HN 0.075 nan 8.360 nan 0.000 0.427 138 P HA 0.193 nan 4.420 nan 0.000 0.278 138 P C -0.515 176.780 177.300 -0.009 0.000 1.266 138 P CA -0.551 62.544 63.100 -0.007 0.000 0.807 138 P CB 0.552 32.248 31.700 -0.007 0.000 1.094 139 C N 0.926 120.221 119.300 -0.009 0.000 2.679 139 C HA 0.148 4.608 4.460 0.000 0.000 0.417 139 C C 0.913 175.895 174.990 -0.013 0.000 1.302 139 C CA 0.050 59.061 59.018 -0.010 0.000 1.973 139 C CB -0.981 26.753 27.740 -0.011 0.000 2.715 139 C HN 0.440 nan 8.230 nan 0.000 0.628 140 K N 2.310 122.701 120.400 -0.015 0.000 2.297 140 K HA 0.175 4.495 4.320 0.000 0.000 0.286 140 K C -0.245 176.342 176.600 -0.022 0.000 1.053 140 K CA 0.281 56.557 56.287 -0.018 0.000 0.940 140 K CB 0.298 32.788 32.500 -0.018 0.000 1.019 140 K HN 0.649 nan 8.250 nan 0.000 0.475 141 D N 2.392 122.776 120.400 -0.027 0.000 2.249 141 D HA 0.032 4.672 4.640 0.000 0.000 0.246 141 D C 0.568 176.845 176.300 -0.038 0.000 1.114 141 D CA -0.076 53.905 54.000 -0.031 0.000 0.854 141 D CB 1.461 42.241 40.800 -0.033 0.000 1.132 141 D HN 0.718 nan 8.370 nan 0.000 0.461 142 T N 0.217 114.749 114.554 -0.036 0.000 2.962 142 T HA -0.064 4.286 4.350 0.000 0.000 0.270 142 T C 1.124 175.793 174.700 -0.052 0.000 1.088 142 T CA 0.405 62.482 62.100 -0.039 0.000 1.127 142 T CB -0.179 68.671 68.868 -0.030 0.000 0.883 142 T HN 0.188 nan 8.240 nan 0.000 0.493 143 V N 1.425 121.305 119.914 -0.058 0.000 2.383 143 V HA 0.547 4.667 4.120 0.000 0.000 0.275 143 V C -0.930 175.098 176.094 -0.109 0.000 1.036 143 V CA -0.812 61.442 62.300 -0.077 0.000 0.889 143 V CB 1.182 32.968 31.823 -0.062 0.000 0.985 143 V HN 0.333 nan 8.190 nan 0.000 0.459 144 Q N 5.379 125.078 119.800 -0.168 0.000 2.387 144 Q HA 0.603 4.943 4.340 0.000 0.000 0.273 144 Q C -0.925 174.864 176.000 -0.351 0.000 1.089 144 Q CA -0.599 55.066 55.803 -0.230 0.000 0.824 144 Q CB 3.048 31.632 28.738 -0.256 0.000 1.367 144 Q HN 0.865 nan 8.270 nan 0.000 0.443 145 I N 1.681 122.056 120.570 -0.325 0.000 2.359 145 I HA 0.226 4.396 4.170 0.000 0.000 0.294 145 I C -0.073 175.789 176.117 -0.425 0.000 0.987 145 I CA -0.654 60.414 61.300 -0.386 0.000 1.225 145 I CB 0.936 38.766 38.000 -0.283 0.000 1.366 145 I HN 0.471 nan 8.210 nan 0.000 0.466 146 H N 4.047 122.852 119.070 -0.440 0.000 2.690 146 H HA 0.049 4.605 4.556 0.000 0.000 0.365 146 H C 0.516 175.773 175.328 -0.119 0.000 1.142 146 H CA 0.008 55.844 56.048 -0.353 0.000 1.417 146 H CB 0.875 30.228 29.762 -0.681 0.000 1.446 146 H HN 0.524 nan 8.280 nan 0.000 0.599 147 D N 1.543 122.007 120.400 0.106 0.000 2.117 147 D HA -0.087 4.553 4.640 0.000 0.000 0.198 147 D C 0.593 176.986 176.300 0.155 0.000 0.982 147 D CA 0.962 55.030 54.000 0.112 0.000 0.828 147 D CB 0.212 41.061 40.800 0.081 0.000 0.967 147 D HN 0.407 nan 8.370 nan 0.000 0.464 148 I N 0.896 121.588 120.570 0.204 0.000 2.710 148 I HA -0.033 4.137 4.170 0.000 0.000 0.286 148 I C 0.879 177.130 176.117 0.224 0.000 1.181 148 I CA 0.626 62.038 61.300 0.186 0.000 1.430 148 I CB 0.799 38.897 38.000 0.164 0.000 1.367 148 I HN -0.147 nan 8.210 nan 0.000 0.577 149 T N 3.550 118.176 114.554 0.120 0.000 2.883 149 T HA 0.839 5.189 4.350 0.000 0.000 0.296 149 T C -0.485 174.226 174.700 0.018 0.000 1.117 149 T CA -0.147 62.010 62.100 0.095 0.000 1.006 149 T CB 1.893 70.828 68.868 0.111 0.000 1.191 149 T HN 0.924 nan 8.240 nan 0.000 0.508 150 G N 1.188 109.981 108.800 -0.012 0.000 2.489 150 G HA2 0.335 4.295 3.960 0.000 0.000 0.305 150 G HA3 0.335 4.295 3.960 0.000 0.000 0.305 150 G C -0.136 174.738 174.900 -0.044 0.000 1.311 150 G CA -0.510 44.570 45.100 -0.033 0.000 0.813 150 G HN 0.701 nan 8.290 nan 0.000 0.480 151 K N -0.391 119.992 120.400 -0.029 0.000 2.148 151 K HA 0.109 4.429 4.320 0.000 0.000 0.204 151 K C 0.359 176.959 176.600 -0.000 0.000 1.050 151 K CA 1.959 58.241 56.287 -0.009 0.000 0.942 151 K CB -0.072 32.440 32.500 0.020 0.000 0.724 151 K HN 0.669 nan 8.250 nan 0.000 0.446 152 D N -3.296 117.102 120.400 -0.002 0.000 2.768 152 D HA 0.072 4.712 4.640 0.000 0.000 0.327 152 D C 0.148 176.423 176.300 -0.043 0.000 1.302 152 D CA -0.777 53.233 54.000 0.018 0.000 0.897 152 D CB 0.179 41.069 40.800 0.149 0.000 1.420 152 D HN -0.192 nan 8.370 nan 0.000 0.494 153 c N -0.809 117.767 118.600 -0.039 0.000 2.432 153 c HA -0.027 4.543 4.570 0.000 0.000 0.282 153 c C 2.210 176.210 174.090 -0.151 0.000 1.388 153 c CA 1.096 57.345 56.329 -0.133 0.000 1.777 153 c CB -1.093 41.365 42.510 -0.086 0.000 1.882 153 c HN 0.614 nan 8.230 nan 0.000 0.520 154 Q N 1.390 121.132 119.800 -0.097 0.000 2.187 154 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 154 Q C 1.649 177.575 176.000 -0.123 0.000 0.957 154 Q CA 1.718 57.443 55.803 -0.130 0.000 0.857 154 Q CB -0.434 28.222 28.738 -0.136 0.000 0.929 154 Q HN 0.606 nan 8.270 nan 0.000 0.453 155 D N -0.433 119.910 120.400 -0.096 0.000 2.117 155 D HA -0.118 4.522 4.640 0.000 0.000 0.197 155 D C 1.645 177.880 176.300 -0.109 0.000 0.987 155 D CA 1.201 55.150 54.000 -0.084 0.000 0.829 155 D CB -0.068 40.698 40.800 -0.056 0.000 0.961 155 D HN 0.392 nan 8.370 nan 0.000 0.460 156 I N 0.188 120.665 120.570 -0.155 0.000 2.252 156 I HA -0.204 3.966 4.170 0.000 0.000 0.245 156 I C 2.391 178.379 176.117 -0.216 0.000 1.102 156 I CA 0.949 62.122 61.300 -0.213 0.000 1.385 156 I CB -0.265 37.500 38.000 -0.391 0.000 1.064 156 I HN 0.033 nan 8.210 nan 0.000 0.414 157 A N 0.985 123.676 122.820 -0.216 0.000 1.898 157 A HA -0.194 4.126 4.320 0.000 0.000 0.216 157 A C 1.991 179.501 177.584 -0.123 0.000 1.181 157 A CA 1.704 53.636 52.037 -0.175 0.000 0.620 157 A CB -0.636 18.267 19.000 -0.162 0.000 0.819 157 A HN 0.376 nan 8.150 nan 0.000 0.442 158 N N 0.361 118.993 118.700 -0.114 0.000 2.205 158 N HA -0.134 4.606 4.740 0.000 0.000 0.186 158 N C 1.279 176.745 175.510 -0.072 0.000 1.015 158 N CA 1.396 54.393 53.050 -0.089 0.000 0.862 158 N CB -0.306 38.130 38.487 -0.085 0.000 0.986 158 N HN 0.575 nan 8.380 nan 0.000 0.429 159 K N -0.659 119.696 120.400 -0.074 0.000 2.525 159 K HA 0.144 4.464 4.320 0.000 0.000 0.192 159 K C 0.863 177.436 176.600 -0.046 0.000 1.029 159 K CA 0.535 56.790 56.287 -0.053 0.000 1.029 159 K CB 0.362 32.835 32.500 -0.045 0.000 0.814 159 K HN 0.292 nan 8.250 nan 0.000 0.503 160 G N 0.730 109.495 108.800 -0.059 0.000 2.231 160 G HA2 -0.224 3.736 3.960 0.000 0.000 0.206 160 G HA3 -0.224 3.736 3.960 0.000 0.000 0.206 160 G C 0.234 175.103 174.900 -0.052 0.000 0.996 160 G CA -0.233 44.839 45.100 -0.047 0.000 0.645 160 G HN 0.407 nan 8.290 nan 0.000 0.498 161 A N 0.037 122.812 122.820 -0.075 0.000 2.565 161 A HA 0.592 4.912 4.320 0.000 0.000 0.237 161 A C 1.022 178.550 177.584 -0.093 0.000 1.053 161 A CA 1.732 53.719 52.037 -0.083 0.000 0.755 161 A CB 0.466 19.357 19.000 -0.182 0.000 0.980 161 A HN 0.465 nan 8.150 nan 0.000 0.506 162 K N -0.234 120.124 120.400 -0.069 0.000 2.438 162 K HA 0.110 4.430 4.320 0.000 0.000 0.206 162 K C 0.125 176.695 176.600 -0.050 0.000 1.081 162 K CA 0.468 56.721 56.287 -0.056 0.000 1.053 162 K CB 0.419 32.898 32.500 -0.034 0.000 0.908 162 K HN 0.870 nan 8.250 nan 0.000 0.556 163 Q N -0.449 119.310 119.800 -0.068 0.000 2.375 163 Q HA 0.511 4.851 4.340 0.000 0.000 0.271 163 Q C -0.874 175.110 176.000 -0.027 0.000 1.074 163 Q CA -0.833 54.943 55.803 -0.045 0.000 0.808 163 Q CB 1.855 30.573 28.738 -0.033 0.000 1.327 163 Q HN -0.175 nan 8.270 nan 0.000 0.441 164 S N 0.580 116.276 115.700 -0.006 0.000 2.579 164 S HA 0.696 5.166 4.470 0.000 0.000 0.275 164 S C 0.290 174.904 174.600 0.023 0.000 1.345 164 S CA 0.586 58.749 58.200 -0.060 0.000 1.031 164 S CB 0.860 64.038 63.200 -0.036 0.000 0.892 164 S HN 0.930 nan 8.310 nan 0.000 0.529 165 G N 0.634 109.373 108.800 -0.102 0.000 2.398 165 G HA2 0.239 4.199 3.960 0.000 0.000 0.251 165 G HA3 0.239 4.199 3.960 0.000 0.000 0.251 165 G C -1.977 172.949 174.900 0.043 0.000 1.277 165 G CA -1.076 44.082 45.100 0.097 0.000 0.927 165 G HN 0.610 nan 8.290 nan 0.000 0.477 166 L N 0.623 121.817 121.223 -0.049 0.000 2.289 166 L HA 0.733 5.073 4.340 0.000 0.000 0.285 166 L C -0.921 175.725 176.870 -0.374 0.000 1.049 166 L CA -0.661 54.100 54.840 -0.132 0.000 0.804 166 L CB 1.137 43.087 42.059 -0.183 0.000 1.195 166 L HN 0.538 nan 8.230 nan 0.000 0.428 167 Y N 1.393 121.587 120.300 -0.177 0.000 2.581 167 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 167 Y C -0.493 175.231 175.900 -0.294 0.000 1.036 167 Y CA -0.792 57.205 58.100 -0.172 0.000 1.042 167 Y CB 1.778 40.187 38.460 -0.085 0.000 1.289 167 Y HN 0.214 nan 8.280 nan 0.000 0.471 168 F N 3.024 123.021 119.950 0.079 0.000 2.399 168 F HA 0.631 5.158 4.527 0.000 0.000 0.334 168 F C 0.217 175.940 175.800 -0.129 0.000 1.097 168 F CA -1.050 56.915 58.000 -0.058 0.000 1.076 168 F CB 1.013 39.981 39.000 -0.053 0.000 1.162 168 F HN 0.260 nan 8.300 nan 0.000 0.495 169 I N 0.041 120.531 120.570 -0.134 0.000 2.828 169 I HA 0.605 4.775 4.170 0.000 0.000 0.302 169 I C -1.177 174.698 176.117 -0.404 0.000 1.101 169 I CA -1.031 60.112 61.300 -0.262 0.000 1.031 169 I CB 2.478 40.281 38.000 -0.329 0.000 1.231 169 I HN 0.506 nan 8.210 nan 0.000 0.427 170 K N 4.758 125.026 120.400 -0.220 0.000 2.752 170 K HA 0.498 4.818 4.320 0.000 0.000 0.199 170 K C -2.756 173.816 176.600 -0.047 0.000 1.069 170 K CA -1.515 54.691 56.287 -0.134 0.000 1.033 170 K CB 1.346 33.805 32.500 -0.068 0.000 1.229 170 K HN 0.383 nan 8.250 nan 0.000 0.572 171 P HA -0.116 nan 4.420 nan 0.000 0.264 171 P C 0.907 178.232 177.300 0.042 0.000 1.183 171 P CA -0.278 62.852 63.100 0.049 0.000 0.763 171 P CB 0.546 32.311 31.700 0.108 0.000 0.807 172 L N 3.945 125.189 121.223 0.035 0.000 2.119 172 L HA -0.279 4.061 4.340 0.000 0.000 0.226 172 L C 1.696 178.580 176.870 0.024 0.000 1.093 172 L CA 2.181 57.037 54.840 0.026 0.000 0.806 172 L CB -0.790 41.287 42.059 0.029 0.000 0.902 172 L HN 0.442 nan 8.230 nan 0.000 0.444 173 K N -1.663 118.752 120.400 0.025 0.000 2.354 173 K HA 0.298 4.618 4.320 0.000 0.000 0.194 173 K C 0.762 177.383 176.600 0.036 0.000 1.038 173 K CA 0.328 56.628 56.287 0.023 0.000 1.052 173 K CB 0.206 32.713 32.500 0.011 0.000 0.861 173 K HN 0.345 nan 8.250 nan 0.000 0.535 174 A N 1.817 124.671 122.820 0.057 0.000 2.547 174 A HA -0.032 4.288 4.320 0.000 0.000 0.233 174 A C 0.657 178.284 177.584 0.072 0.000 1.067 174 A CA -0.012 52.079 52.037 0.090 0.000 0.763 174 A CB 0.160 19.270 19.000 0.184 0.000 1.007 174 A HN 0.243 nan 8.150 nan 0.000 0.506 175 N N 0.105 118.848 118.700 0.072 0.000 2.250 175 N HA -0.041 4.699 4.740 0.000 0.000 0.181 175 N C 0.445 175.986 175.510 0.051 0.000 1.017 175 N CA 1.041 54.121 53.050 0.051 0.000 0.866 175 N CB 0.070 38.583 38.487 0.044 0.000 0.985 175 N HN 0.764 nan 8.380 nan 0.000 0.429 176 Q N -0.080 119.772 119.800 0.087 0.000 2.495 176 Q HA 0.241 4.581 4.340 0.000 0.000 0.287 176 Q C -0.854 175.228 176.000 0.137 0.000 1.078 176 Q CA -0.757 55.093 55.803 0.077 0.000 0.793 176 Q CB 2.348 31.126 28.738 0.067 0.000 1.459 176 Q HN 0.153 nan 8.270 nan 0.000 0.422 177 Q N 0.736 120.561 119.800 0.041 0.000 2.306 177 Q HA 0.598 4.938 4.340 0.000 0.000 0.241 177 Q C -0.902 175.192 176.000 0.156 0.000 0.948 177 Q CA -0.315 55.477 55.803 -0.018 0.000 0.886 177 Q CB 0.598 29.256 28.738 -0.132 0.000 1.227 177 Q HN 0.468 nan 8.270 nan 0.000 0.457 178 F N -1.296 118.774 119.950 0.201 0.000 2.643 178 F HA 0.629 5.156 4.527 0.000 0.000 0.314 178 F C -1.575 174.401 175.800 0.294 0.000 1.096 178 F CA -1.756 56.386 58.000 0.236 0.000 0.953 178 F CB 0.802 39.852 39.000 0.084 0.000 1.345 178 F HN 0.457 nan 8.300 nan 0.000 0.468 179 L N 2.882 124.291 121.223 0.310 0.000 2.350 179 L HA 0.815 5.155 4.340 0.000 0.000 0.275 179 L C -0.447 176.436 176.870 0.022 0.000 1.099 179 L CA -0.489 54.311 54.840 -0.068 0.000 0.808 179 L CB 1.486 43.399 42.059 -0.243 0.000 1.149 179 L HN 0.818 nan 8.230 nan 0.000 0.442 180 V N 1.828 121.710 119.914 -0.053 0.000 3.188 180 V HA 0.507 4.627 4.120 0.000 0.000 0.305 180 V C -1.527 174.589 176.094 0.036 0.000 1.232 180 V CA -1.028 61.277 62.300 0.009 0.000 1.043 180 V CB 1.451 33.327 31.823 0.088 0.000 1.068 180 V HN 0.696 nan 8.190 nan 0.000 0.439 181 Y N 1.344 121.607 120.300 -0.061 0.000 2.328 181 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 181 Y C -0.128 175.840 175.900 0.113 0.000 1.008 181 Y CA -0.587 57.526 58.100 0.022 0.000 1.129 181 Y CB 1.108 39.568 38.460 -0.000 0.000 1.185 181 Y HN 0.986 nan 8.280 nan 0.000 0.476 182 c N 5.654 123.978 118.600 -0.460 0.000 2.376 182 c HA 0.393 4.963 4.570 0.000 0.000 0.335 182 c C -0.260 173.508 174.090 -0.537 0.000 1.229 182 c CA -0.834 55.289 56.329 -0.345 0.000 1.867 182 c CB 0.866 43.192 42.510 -0.308 0.000 2.319 182 c HN 0.866 nan 8.230 nan 0.000 0.515 183 E N 2.800 122.895 120.200 -0.175 0.000 2.102 183 E HA 0.451 4.801 4.350 0.000 0.000 0.263 183 E C -1.000 175.623 176.600 0.039 0.000 0.894 183 E CA -0.331 56.041 56.400 -0.046 0.000 0.746 183 E CB 0.426 30.185 29.700 0.098 0.000 1.129 183 E HN 0.520 nan 8.360 nan 0.000 0.416 184 I N 4.649 125.201 120.570 -0.029 0.000 2.339 184 I HA 0.216 4.386 4.170 0.000 0.000 0.290 184 I C 0.105 176.230 176.117 0.014 0.000 0.994 184 I CA -0.868 60.416 61.300 -0.027 0.000 1.191 184 I CB 0.743 38.684 38.000 -0.100 0.000 1.343 184 I HN 0.583 nan 8.210 nan 0.000 0.458 185 D N 3.977 124.403 120.400 0.042 0.000 2.478 185 D HA 0.303 4.943 4.640 0.000 0.000 0.263 185 D C 1.315 177.621 176.300 0.009 0.000 1.153 185 D CA -0.601 53.423 54.000 0.041 0.000 1.038 185 D CB 0.781 41.629 40.800 0.081 0.000 1.120 185 D HN 0.524 nan 8.370 nan 0.000 0.564 186 G N -1.119 107.687 108.800 0.009 0.000 2.470 186 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 186 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 186 G C 0.980 175.873 174.900 -0.012 0.000 1.121 186 G CA 0.476 45.574 45.100 -0.003 0.000 0.766 186 G HN 0.409 nan 8.290 nan 0.000 0.553 187 S N -0.110 115.584 115.700 -0.010 0.000 2.634 187 S HA 0.379 4.849 4.470 0.000 0.000 0.221 187 S C 1.669 176.243 174.600 -0.044 0.000 0.952 187 S CA 0.480 58.665 58.200 -0.025 0.000 0.930 187 S CB 0.131 63.319 63.200 -0.020 0.000 0.780 187 S HN 1.076 nan 8.310 nan 0.000 0.498 188 G N 2.133 110.905 108.800 -0.046 0.000 2.153 188 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 188 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 188 G C -0.277 174.566 174.900 -0.095 0.000 0.994 188 G CA -0.221 44.837 45.100 -0.069 0.000 0.698 188 G HN 0.570 nan 8.290 nan 0.000 0.521 189 N N 0.256 118.906 118.700 -0.084 0.000 2.499 189 N HA 0.535 5.275 4.740 0.000 0.000 0.281 189 N C 0.363 175.800 175.510 -0.121 0.000 1.098 189 N CA 0.435 53.394 53.050 -0.152 0.000 0.979 189 N CB 1.293 39.694 38.487 -0.144 0.000 1.121 189 N HN 0.395 nan 8.380 nan 0.000 0.466 190 G N 1.723 110.401 108.800 -0.203 0.000 2.660 190 G HA2 0.361 4.321 3.960 0.000 0.000 0.305 190 G HA3 0.361 4.321 3.960 0.000 0.000 0.305 190 G C -1.389 173.461 174.900 -0.083 0.000 1.329 190 G CA -0.554 44.475 45.100 -0.119 0.000 1.000 190 G HN 0.470 nan 8.290 nan 0.000 0.514 191 W N 1.500 122.770 121.300 -0.049 0.000 2.417 191 W HA 0.480 5.140 4.660 0.000 0.000 0.317 191 W C 0.323 176.851 176.519 0.015 0.000 1.121 191 W CA -0.538 56.809 57.345 0.003 0.000 1.208 191 W CB 1.774 31.236 29.460 0.004 0.000 1.253 191 W HN 0.284 nan 8.180 nan 0.000 0.533 192 T N 3.110 117.858 114.554 0.324 0.000 2.762 192 T HA 0.295 4.645 4.350 0.000 0.000 0.303 192 T C -0.097 174.781 174.700 0.297 0.000 0.977 192 T CA -0.600 61.649 62.100 0.249 0.000 0.961 192 T CB 0.045 69.041 68.868 0.214 0.000 0.944 192 T HN 0.099 nan 8.240 nan 0.000 0.481 193 V N 5.485 125.580 119.914 0.301 0.000 2.508 193 V HA 0.191 4.311 4.120 0.000 0.000 0.281 193 V C 0.750 177.076 176.094 0.387 0.000 1.041 193 V CA -0.123 62.343 62.300 0.277 0.000 1.016 193 V CB -0.210 31.864 31.823 0.417 0.000 0.984 193 V HN 0.952 nan 8.190 nan 0.000 0.478 194 F N 1.291 121.327 119.950 0.143 0.000 2.728 194 F HA 0.507 5.034 4.527 0.000 0.000 0.314 194 F C 0.358 176.070 175.800 -0.148 0.000 1.094 194 F CA -0.177 57.845 58.000 0.037 0.000 1.217 194 F CB 0.335 39.236 39.000 -0.164 0.000 1.056 194 F HN 0.445 nan 8.300 nan 0.000 0.577 195 Q N 1.887 121.471 119.800 -0.361 0.000 2.353 195 Q HA 0.460 4.800 4.340 0.000 0.000 0.275 195 Q C -2.024 173.632 176.000 -0.573 0.000 1.029 195 Q CA -0.486 55.117 55.803 -0.335 0.000 0.848 195 Q CB 2.784 31.593 28.738 0.120 0.000 1.390 195 Q HN 0.282 nan 8.270 nan 0.000 0.401 196 K N 2.276 122.297 120.400 -0.632 0.000 2.565 196 K HA 0.521 4.841 4.320 0.000 0.000 0.251 196 K C -1.675 174.754 176.600 -0.285 0.000 0.956 196 K CA -0.403 55.584 56.287 -0.501 0.000 0.809 196 K CB 1.182 33.278 32.500 -0.674 0.000 1.267 196 K HN 0.457 nan 8.250 nan 0.000 0.438 197 R N 3.741 124.101 120.500 -0.233 0.000 2.750 197 R HA 0.577 4.917 4.340 0.000 0.000 0.281 197 R C -0.363 175.854 176.300 -0.139 0.000 0.972 197 R CA -0.835 55.146 56.100 -0.199 0.000 0.912 197 R CB 1.246 31.431 30.300 -0.192 0.000 1.187 197 R HN 0.645 nan 8.270 nan 0.000 0.464 198 L N -1.579 119.543 121.223 -0.169 0.000 4.914 198 L HA 0.308 4.648 4.340 0.000 0.000 0.494 198 L C -0.052 176.681 176.870 -0.227 0.000 0.929 198 L CA 0.130 54.886 54.840 -0.139 0.000 1.912 198 L CB -0.243 41.733 42.059 -0.138 0.000 1.710 198 L HN 0.601 nan 8.230 nan 0.000 0.601 199 D N -1.033 119.018 120.400 -0.583 0.000 2.520 199 D HA 0.255 4.895 4.640 0.000 0.000 0.386 199 D C 1.270 177.018 176.300 -0.920 0.000 1.267 199 D CA 0.558 54.211 54.000 -0.578 0.000 0.958 199 D CB -0.350 40.319 40.800 -0.220 0.000 1.462 199 D HN 0.600 nan 8.370 nan 0.000 0.438 200 G N 0.923 108.900 108.800 -1.371 0.000 2.225 200 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 200 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 200 G C 1.098 175.856 174.900 -0.237 0.000 1.024 200 G CA 1.212 45.851 45.100 -0.769 0.000 0.784 200 G HN 0.944 nan 8.290 nan 0.000 0.507 201 S N -2.213 113.389 115.700 -0.163 0.000 2.446 201 S HA 0.373 4.843 4.470 0.000 0.000 0.225 201 S C 0.977 175.606 174.600 0.047 0.000 1.016 201 S CA 0.811 58.988 58.200 -0.037 0.000 0.943 201 S CB 0.593 63.777 63.200 -0.027 0.000 0.786 201 S HN 0.759 nan 8.310 nan 0.000 0.508 202 V N 2.858 122.846 119.914 0.123 0.000 2.481 202 V HA 0.396 4.516 4.120 0.000 0.000 0.286 202 V C -0.426 175.825 176.094 0.263 0.000 1.042 202 V CA -0.835 61.588 62.300 0.206 0.000 0.928 202 V CB 1.427 33.439 31.823 0.315 0.000 0.986 202 V HN 0.312 nan 8.190 nan 0.000 0.462 203 D N 2.596 123.062 120.400 0.111 0.000 2.316 203 D HA 0.246 4.886 4.640 0.000 0.000 0.245 203 D C 0.164 176.476 176.300 0.021 0.000 1.171 203 D CA -0.096 53.958 54.000 0.089 0.000 0.856 203 D CB 0.736 41.525 40.800 -0.017 0.000 1.090 203 D HN 0.344 nan 8.370 nan 0.000 0.476 204 F N 2.200 122.165 119.950 0.026 0.000 2.797 204 F HA 0.149 4.676 4.527 0.000 0.000 0.302 204 F C 1.443 177.309 175.800 0.110 0.000 1.130 204 F CA -0.007 58.061 58.000 0.112 0.000 1.387 204 F CB -0.070 39.056 39.000 0.211 0.000 1.107 204 F HN 0.271 nan 8.300 nan 0.000 0.577 205 K N 2.102 122.586 120.400 0.140 0.000 2.150 205 K HA 0.129 4.449 4.320 0.000 0.000 0.261 205 K C -0.330 176.333 176.600 0.106 0.000 1.127 205 K CA -0.030 56.356 56.287 0.165 0.000 0.989 205 K CB -0.141 32.417 32.500 0.096 0.000 1.475 205 K HN -0.162 nan 8.250 nan 0.000 0.391 206 K N 1.722 122.241 120.400 0.198 0.000 2.395 206 K HA 0.241 4.561 4.320 0.000 0.000 0.245 206 K C -0.292 176.535 176.600 0.377 0.000 1.017 206 K CA -0.994 55.350 56.287 0.096 0.000 0.852 206 K CB 1.168 33.370 32.500 -0.498 0.000 1.311 206 K HN 0.639 nan 8.250 nan 0.000 0.452 207 N N -1.065 117.790 118.700 0.259 0.000 2.364 207 N HA 0.047 4.787 4.740 0.000 0.000 0.264 207 N C 1.001 176.652 175.510 0.235 0.000 1.263 207 N CA -0.538 52.584 53.050 0.119 0.000 0.959 207 N CB 0.316 38.830 38.487 0.046 0.000 1.204 207 N HN 0.698 nan 8.380 nan 0.000 0.550 208 W N 0.205 121.478 121.300 -0.044 0.000 2.335 208 W HA -0.151 4.509 4.660 0.000 0.000 0.311 208 W C 1.295 177.879 176.519 0.107 0.000 1.213 208 W CA 1.139 58.518 57.345 0.057 0.000 1.274 208 W CB -0.149 29.298 29.460 -0.021 0.000 1.148 208 W HN 0.483 nan 8.180 nan 0.000 0.498 209 I N 0.677 121.330 120.570 0.137 0.000 2.315 209 I HA -0.344 3.826 4.170 0.000 0.000 0.248 209 I C 2.504 178.617 176.117 -0.006 0.000 1.117 209 I CA 1.419 62.738 61.300 0.031 0.000 1.404 209 I CB -0.612 37.438 38.000 0.083 0.000 1.071 209 I HN 0.062 nan 8.210 nan 0.000 0.419 210 Q N -0.482 119.338 119.800 0.033 0.000 2.167 210 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 210 Q C 1.924 177.993 176.000 0.114 0.000 0.970 210 Q CA 1.425 57.247 55.803 0.032 0.000 0.855 210 Q CB -0.079 28.601 28.738 -0.096 0.000 0.911 210 Q HN 0.504 nan 8.270 nan 0.000 0.438 211 Y N 0.849 121.177 120.300 0.048 0.000 2.395 211 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 211 Y C 2.302 178.059 175.900 -0.237 0.000 1.123 211 Y CA 0.976 59.060 58.100 -0.026 0.000 1.227 211 Y CB 0.242 38.571 38.460 -0.219 0.000 1.012 211 Y HN -0.020 nan 8.280 nan 0.000 0.552 212 K N 0.095 120.330 120.400 -0.275 0.000 2.044 212 K HA -0.121 4.199 4.320 0.000 0.000 0.204 212 K C 1.525 177.963 176.600 -0.269 0.000 1.049 212 K CA 1.512 57.529 56.287 -0.450 0.000 0.945 212 K CB 0.090 32.356 32.500 -0.389 0.000 0.724 212 K HN 0.064 nan 8.250 nan 0.000 0.440 213 E N 0.203 120.320 120.200 -0.137 0.000 2.299 213 E HA 0.096 4.446 4.350 0.000 0.000 0.193 213 E C 0.630 177.170 176.600 -0.101 0.000 0.998 213 E CA 0.864 57.200 56.400 -0.107 0.000 0.851 213 E CB 0.489 30.160 29.700 -0.049 0.000 0.795 213 E HN 0.534 nan 8.360 nan 0.000 0.492 214 G N 1.134 109.916 108.800 -0.030 0.000 2.629 214 G HA2 0.021 3.981 3.960 0.000 0.000 0.686 214 G HA3 0.021 3.981 3.960 0.000 0.000 0.686 214 G C -0.663 174.262 174.900 0.041 0.000 1.232 214 G CA -0.469 44.594 45.100 -0.061 0.000 0.803 214 G HN 0.161 nan 8.290 nan 0.000 0.638 215 F N -1.171 118.734 119.950 -0.076 0.000 2.741 215 F HA 0.921 5.448 4.527 0.000 0.000 0.311 215 F C 0.625 176.351 175.800 -0.124 0.000 1.149 215 F CA -0.074 57.828 58.000 -0.164 0.000 0.930 215 F CB 1.136 39.977 39.000 -0.264 0.000 1.312 215 F HN 2.542 nan 8.300 nan 0.000 0.450 216 G N 0.939 109.785 108.800 0.076 0.000 2.526 216 G HA2 0.249 4.209 3.960 0.000 0.000 0.250 216 G HA3 0.249 4.209 3.960 0.000 0.000 0.250 216 G C -2.131 172.655 174.900 -0.190 0.000 1.289 216 G CA -0.619 44.510 45.100 0.048 0.000 0.947 216 G HN 1.295 nan 8.290 nan 0.000 0.517 217 H N -1.326 117.815 119.070 0.119 0.000 2.690 217 H HA 0.712 5.268 4.556 0.000 0.000 0.368 217 H C 0.063 175.366 175.328 -0.043 0.000 1.150 217 H CA -0.706 55.357 56.048 0.025 0.000 1.174 217 H CB 1.657 31.433 29.762 0.023 0.000 1.684 217 H HN 0.528 nan 8.280 nan 0.000 0.538 218 L N 2.112 123.317 121.223 -0.030 0.000 2.307 218 L HA 0.524 4.864 4.340 0.000 0.000 0.282 218 L C -0.174 176.668 176.870 -0.047 0.000 1.051 218 L CA -0.558 54.178 54.840 -0.173 0.000 0.804 218 L CB 1.211 43.118 42.059 -0.252 0.000 1.197 218 L HN 0.685 nan 8.230 nan 0.000 0.431 219 S N 1.168 116.840 115.700 -0.048 0.000 2.542 219 S HA 0.547 5.017 4.470 0.000 0.000 0.293 219 S C -2.366 172.257 174.600 0.039 0.000 1.089 219 S CA -1.427 56.761 58.200 -0.019 0.000 0.961 219 S CB 2.206 65.388 63.200 -0.031 0.000 1.062 219 S HN 0.291 nan 8.310 nan 0.000 0.483 220 P HA -0.053 nan 4.420 nan 0.000 0.217 220 P C 1.320 178.769 177.300 0.249 0.000 1.150 220 P CA 1.451 64.640 63.100 0.149 0.000 0.832 220 P CB -0.253 31.473 31.700 0.042 0.000 0.787 221 T N -4.933 109.691 114.554 0.116 0.000 3.169 221 T HA 0.301 4.651 4.350 0.000 0.000 0.250 221 T C 1.291 175.992 174.700 0.002 0.000 1.111 221 T CA 0.200 62.356 62.100 0.094 0.000 1.010 221 T CB -1.163 67.725 68.868 0.034 0.000 0.984 221 T HN 0.239 nan 8.240 nan 0.000 0.537 222 G N 2.415 111.099 108.800 -0.193 0.000 2.371 222 G HA2 -0.245 3.715 3.960 0.000 0.000 0.299 222 G HA3 -0.245 3.715 3.960 0.000 0.000 0.299 222 G C 0.410 175.164 174.900 -0.244 0.000 1.014 222 G CA 0.464 45.216 45.100 -0.580 0.000 1.097 222 G HN 1.032 nan 8.290 nan 0.000 0.512 223 T N -2.602 111.873 114.554 -0.133 0.000 3.296 223 T HA 0.552 4.902 4.350 0.000 0.000 0.285 223 T C 0.522 175.194 174.700 -0.047 0.000 1.014 223 T CA 0.571 62.623 62.100 -0.080 0.000 0.920 223 T CB 0.650 69.485 68.868 -0.054 0.000 1.143 223 T HN 1.200 nan 8.240 nan 0.000 0.522 224 T N -1.226 113.321 114.554 -0.011 0.000 2.907 224 T HA 0.629 4.979 4.350 0.000 0.000 0.292 224 T C -0.854 173.926 174.700 0.135 0.000 1.043 224 T CA -0.958 61.184 62.100 0.070 0.000 1.003 224 T CB 2.303 71.245 68.868 0.124 0.000 1.084 224 T HN 0.237 nan 8.240 nan 0.000 0.483 225 E N 0.954 121.241 120.200 0.146 0.000 2.277 225 E HA 0.666 5.016 4.350 0.000 0.000 0.274 225 E C -0.866 175.919 176.600 0.308 0.000 1.022 225 E CA -0.740 55.748 56.400 0.147 0.000 0.853 225 E CB 1.232 31.045 29.700 0.189 0.000 1.086 225 E HN 0.700 nan 8.360 nan 0.000 0.397 226 F N -1.083 118.997 119.950 0.216 0.000 2.842 226 F HA 0.446 4.973 4.527 0.000 0.000 0.319 226 F C -2.177 173.656 175.800 0.055 0.000 1.159 226 F CA -1.236 56.787 58.000 0.038 0.000 0.902 226 F CB 1.179 40.159 39.000 -0.034 0.000 1.311 226 F HN 0.538 nan 8.300 nan 0.000 0.453 227 W N 5.169 126.287 121.300 -0.304 0.000 2.587 227 W HA 0.395 5.055 4.660 0.000 0.000 0.324 227 W C -0.466 175.968 176.519 -0.142 0.000 1.008 227 W CA -0.926 56.200 57.345 -0.365 0.000 1.265 227 W CB 2.079 30.863 29.460 -1.128 0.000 1.328 227 W HN 0.878 nan 8.180 nan 0.000 0.432 228 L N 5.267 126.297 121.223 -0.322 0.000 2.042 228 L HA 0.120 4.460 4.340 0.000 0.000 0.210 228 L C 0.948 177.540 176.870 -0.463 0.000 1.076 228 L CA 2.864 57.533 54.840 -0.284 0.000 0.749 228 L CB -0.687 41.280 42.059 -0.154 0.000 0.893 228 L HN 0.691 nan 8.230 nan 0.000 0.432 229 G N -1.680 106.646 108.800 -0.791 0.000 3.239 229 G HA2 -0.176 3.784 3.960 0.000 0.000 0.666 229 G HA3 -0.176 3.784 3.960 0.000 0.000 0.666 229 G C 0.119 174.688 174.900 -0.551 0.000 1.313 229 G CA -0.040 44.782 45.100 -0.465 0.000 1.001 229 G HN 0.291 nan 8.290 nan 0.000 0.573 230 N N 0.206 118.571 118.700 -0.558 0.000 2.091 230 N HA -0.225 4.515 4.740 0.000 0.000 0.193 230 N C 1.985 177.045 175.510 -0.750 0.000 1.021 230 N CA 1.646 54.169 53.050 -0.878 0.000 0.862 230 N CB 0.011 37.447 38.487 -1.752 0.000 1.018 230 N HN 0.619 nan 8.380 nan 0.000 0.429 231 E N 1.556 121.385 120.200 -0.619 0.000 2.085 231 E HA -0.145 4.205 4.350 0.000 0.000 0.194 231 E C 1.436 177.919 176.600 -0.196 0.000 0.994 231 E CA 1.488 57.799 56.400 -0.150 0.000 0.801 231 E CB 0.090 29.743 29.700 -0.079 0.000 0.743 231 E HN 0.273 nan 8.360 nan 0.000 0.453 232 K N -0.321 119.829 120.400 -0.417 0.000 2.155 232 K HA 0.032 4.352 4.320 0.000 0.000 0.203 232 K C 2.176 178.586 176.600 -0.317 0.000 1.052 232 K CA 1.203 57.142 56.287 -0.580 0.000 0.948 232 K CB -0.073 31.850 32.500 -0.962 0.000 0.728 232 K HN 0.221 nan 8.250 nan 0.000 0.448 233 I N 0.267 120.639 120.570 -0.329 0.000 2.353 233 I HA -0.235 3.935 4.170 0.000 0.000 0.248 233 I C 2.505 178.527 176.117 -0.157 0.000 1.119 233 I CA 1.190 62.312 61.300 -0.297 0.000 1.417 233 I CB -0.369 37.327 38.000 -0.506 0.000 1.078 233 I HN 0.222 nan 8.210 nan 0.000 0.421 234 H N 1.627 120.598 119.070 -0.166 0.000 2.357 234 H HA -0.076 4.480 4.556 0.000 0.000 0.301 234 H C 2.087 177.385 175.328 -0.050 0.000 1.082 234 H CA 1.626 57.639 56.048 -0.059 0.000 1.342 234 H CB -0.186 29.633 29.762 0.094 0.000 1.389 234 H HN 0.174 nan 8.280 nan 0.000 0.511 235 L N -0.275 120.796 121.223 -0.255 0.000 2.017 235 L HA -0.142 4.198 4.340 0.000 0.000 0.208 235 L C 2.528 179.310 176.870 -0.148 0.000 1.073 235 L CA 1.428 56.127 54.840 -0.234 0.000 0.745 235 L CB -0.401 41.628 42.059 -0.051 0.000 0.894 235 L HN 0.321 nan 8.230 nan 0.000 0.432 236 I N -0.198 120.314 120.570 -0.097 0.000 2.113 236 I HA -0.288 3.882 4.170 0.000 0.000 0.238 236 I C 2.709 178.606 176.117 -0.367 0.000 1.070 236 I CA 1.734 62.949 61.300 -0.142 0.000 1.332 236 I CB -0.491 37.428 38.000 -0.136 0.000 1.044 236 I HN 0.324 nan 8.210 nan 0.000 0.402 237 S N -0.383 115.068 115.700 -0.416 0.000 2.500 237 S HA -0.113 4.357 4.470 0.000 0.000 0.239 237 S C 1.469 176.010 174.600 -0.100 0.000 0.989 237 S CA 1.221 59.188 58.200 -0.388 0.000 0.951 237 S CB -0.908 62.167 63.200 -0.208 0.000 0.759 237 S HN 0.618 nan 8.310 nan 0.000 0.523 238 T N -1.877 112.596 114.554 -0.136 0.000 3.228 238 T HA 0.355 4.705 4.350 0.000 0.000 0.278 238 T C 0.215 174.896 174.700 -0.032 0.000 1.014 238 T CA -0.682 61.370 62.100 -0.080 0.000 0.904 238 T CB -0.031 68.726 68.868 -0.185 0.000 1.110 238 T HN 0.352 nan 8.240 nan 0.000 0.541 239 Q N 1.412 121.235 119.800 0.039 0.000 2.631 239 Q HA 0.334 4.674 4.340 0.000 0.000 0.210 239 Q C 0.174 176.217 176.000 0.071 0.000 1.094 239 Q CA -0.325 55.516 55.803 0.062 0.000 1.055 239 Q CB 0.330 29.144 28.738 0.126 0.000 1.261 239 Q HN 0.349 nan 8.270 nan 0.000 0.615 240 S N 0.689 116.421 115.700 0.053 0.000 2.599 240 S HA -0.004 4.466 4.470 0.000 0.000 0.303 240 S C -0.282 174.347 174.600 0.048 0.000 1.267 240 S CA -0.083 58.142 58.200 0.041 0.000 1.055 240 S CB 0.132 63.349 63.200 0.027 0.000 0.790 240 S HN 0.630 nan 8.310 nan 0.000 0.500 241 A N 3.892 126.735 122.820 0.039 0.000 2.589 241 A HA 0.135 4.455 4.320 0.000 0.000 0.265 241 A C 0.257 177.855 177.584 0.025 0.000 0.973 241 A CA 0.807 52.867 52.037 0.038 0.000 0.902 241 A CB -0.779 18.238 19.000 0.028 0.000 0.846 241 A HN 0.800 nan 8.150 nan 0.000 0.489 242 I N 4.646 125.232 120.570 0.025 0.000 2.784 242 I HA 0.093 4.263 4.170 0.000 0.000 0.274 242 I C -2.558 173.537 176.117 -0.037 0.000 1.578 242 I CA -0.925 60.356 61.300 -0.032 0.000 1.200 242 I CB 2.037 39.980 38.000 -0.095 0.000 1.592 242 I HN 0.604 nan 8.210 nan 0.000 0.409 243 P HA 0.197 nan 4.420 nan 0.000 0.271 243 P C -1.422 175.872 177.300 -0.011 0.000 1.216 243 P CA 0.246 63.375 63.100 0.048 0.000 0.776 243 P CB 0.690 32.419 31.700 0.047 0.000 0.881 244 Y N 0.758 121.129 120.300 0.119 0.000 2.453 244 Y HA 0.546 5.096 4.550 0.000 0.000 0.326 244 Y C 0.747 176.756 175.900 0.182 0.000 1.186 244 Y CA -0.444 57.756 58.100 0.168 0.000 1.200 244 Y CB 1.739 40.335 38.460 0.227 0.000 1.247 244 Y HN 0.467 nan 8.280 nan 0.000 0.482 245 A N 2.413 125.442 122.820 0.349 0.000 2.350 245 A HA 0.702 5.022 4.320 0.000 0.000 0.324 245 A C -1.880 175.887 177.584 0.306 0.000 1.118 245 A CA -0.658 51.553 52.037 0.289 0.000 0.783 245 A CB 1.074 20.295 19.000 0.367 0.000 1.236 245 A HN 0.653 nan 8.150 nan 0.000 0.457 246 L N 1.630 122.988 121.223 0.224 0.000 2.322 246 L HA 0.816 5.156 4.340 0.000 0.000 0.281 246 L C -0.113 176.847 176.870 0.150 0.000 1.014 246 L CA -0.329 54.545 54.840 0.056 0.000 0.815 246 L CB 1.448 43.300 42.059 -0.346 0.000 1.247 246 L HN 0.770 nan 8.230 nan 0.000 0.421 247 R N 3.983 124.530 120.500 0.078 0.000 2.534 247 R HA 0.777 5.117 4.340 0.000 0.000 0.301 247 R C -1.858 174.293 176.300 -0.247 0.000 0.961 247 R CA -0.670 55.385 56.100 -0.074 0.000 0.871 247 R CB 1.821 31.982 30.300 -0.232 0.000 1.170 247 R HN 0.595 nan 8.270 nan 0.000 0.446 248 V N 3.605 123.353 119.914 -0.277 0.000 2.472 248 V HA 0.383 4.503 4.120 0.000 0.000 0.290 248 V C -0.288 175.520 176.094 -0.476 0.000 1.037 248 V CA -0.522 61.525 62.300 -0.421 0.000 0.908 248 V CB 1.698 33.139 31.823 -0.637 0.000 0.985 248 V HN 0.812 nan 8.190 nan 0.000 0.454 249 E N 3.831 123.754 120.200 -0.463 0.000 2.255 249 E HA 0.471 4.821 4.350 0.000 0.000 0.256 249 E C -1.625 174.728 176.600 -0.411 0.000 0.887 249 E CA -0.698 55.441 56.400 -0.435 0.000 0.782 249 E CB 2.089 31.563 29.700 -0.376 0.000 1.214 249 E HN 0.302 nan 8.360 nan 0.000 0.417 250 L N 1.910 122.847 121.223 -0.476 0.000 2.332 250 L HA 0.529 4.869 4.340 0.000 0.000 0.269 250 L C -0.127 176.598 176.870 -0.241 0.000 1.016 250 L CA -0.501 54.118 54.840 -0.368 0.000 0.809 250 L CB 1.227 42.993 42.059 -0.488 0.000 1.280 250 L HN 0.546 nan 8.230 nan 0.000 0.447 251 E N 0.105 120.282 120.200 -0.040 0.000 2.343 251 E HA 0.277 4.627 4.350 0.000 0.000 0.288 251 E C -1.625 175.058 176.600 0.137 0.000 0.907 251 E CA -0.555 55.871 56.400 0.044 0.000 0.792 251 E CB 1.494 31.144 29.700 -0.082 0.000 1.275 251 E HN 0.738 nan 8.360 nan 0.000 0.402 252 D N 1.745 122.341 120.400 0.326 0.000 2.440 252 D HA 0.084 4.724 4.640 0.000 0.000 0.269 252 D C 0.215 176.604 176.300 0.148 0.000 1.249 252 D CA -0.255 53.966 54.000 0.369 0.000 1.055 252 D CB 0.317 41.346 40.800 0.382 0.000 1.104 252 D HN 0.445 nan 8.370 nan 0.000 0.561 253 W N -0.850 120.597 121.300 0.244 0.000 3.433 253 W HA 0.316 4.976 4.660 0.000 0.000 0.376 253 W C 0.649 177.240 176.519 0.119 0.000 1.160 253 W CA -0.370 57.059 57.345 0.140 0.000 1.832 253 W CB -0.418 29.103 29.460 0.101 0.000 1.011 253 W HN 0.255 nan 8.180 nan 0.000 0.766 254 N N -0.902 117.947 118.700 0.248 0.000 2.193 254 N HA 0.120 4.860 4.740 0.000 0.000 0.210 254 N C 1.524 177.098 175.510 0.106 0.000 1.215 254 N CA 0.986 54.133 53.050 0.162 0.000 0.901 254 N CB 1.258 39.821 38.487 0.126 0.000 1.060 254 N HN 0.153 nan 8.380 nan 0.000 0.508 255 G N 1.050 109.905 108.800 0.092 0.000 2.184 255 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 255 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 255 G C 0.064 175.010 174.900 0.076 0.000 0.995 255 G CA -0.447 44.688 45.100 0.058 0.000 0.651 255 G HN 0.112 nan 8.290 nan 0.000 0.511 256 R N 0.885 121.464 120.500 0.131 0.000 2.459 256 R HA 0.633 4.973 4.340 0.000 0.000 0.281 256 R C 0.234 176.683 176.300 0.248 0.000 1.050 256 R CA 0.654 56.867 56.100 0.189 0.000 1.055 256 R CB 1.268 31.706 30.300 0.230 0.000 1.045 256 R HN 0.567 nan 8.270 nan 0.000 0.495 257 T N -1.968 112.681 114.554 0.159 0.000 2.916 257 T HA 0.522 4.872 4.350 0.000 0.000 0.305 257 T C -0.444 174.114 174.700 -0.238 0.000 1.119 257 T CA -0.768 61.305 62.100 -0.046 0.000 1.008 257 T CB 1.809 70.614 68.868 -0.105 0.000 1.129 257 T HN 0.613 nan 8.240 nan 0.000 0.480 258 S N 0.954 116.267 115.700 -0.645 0.000 2.740 258 S HA 0.970 5.440 4.470 0.000 0.000 0.300 258 S C -0.350 173.892 174.600 -0.596 0.000 1.147 258 S CA -0.409 57.368 58.200 -0.705 0.000 0.871 258 S CB 1.575 63.947 63.200 -1.382 0.000 1.173 258 S HN 1.649 nan 8.310 nan 0.000 0.510 259 T N -2.982 111.296 114.554 -0.461 0.000 2.864 259 T HA 0.842 5.192 4.350 0.000 0.000 0.299 259 T C -1.132 173.403 174.700 -0.275 0.000 1.166 259 T CA -0.629 61.241 62.100 -0.383 0.000 1.007 259 T CB 1.324 70.026 68.868 -0.278 0.000 1.219 259 T HN 1.865 nan 8.240 nan 0.000 0.506 260 A N 1.773 124.454 122.820 -0.232 0.000 2.466 260 A HA 0.647 4.967 4.320 0.000 0.000 0.284 260 A C -1.323 176.224 177.584 -0.061 0.000 1.049 260 A CA -0.816 51.207 52.037 -0.024 0.000 0.760 260 A CB 0.992 20.094 19.000 0.170 0.000 1.274 260 A HN 0.800 nan 8.150 nan 0.000 0.412 261 D N 0.939 121.173 120.400 -0.277 0.000 2.181 261 D HA 0.588 5.228 4.640 0.000 0.000 0.248 261 D C -1.270 174.699 176.300 -0.552 0.000 1.020 261 D CA 0.466 54.326 54.000 -0.234 0.000 0.891 261 D CB 1.432 42.129 40.800 -0.171 0.000 1.187 261 D HN 0.431 nan 8.370 nan 0.000 0.443 262 Y N -0.066 120.170 120.300 -0.107 0.000 2.386 262 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 262 Y C 0.258 176.032 175.900 -0.210 0.000 1.002 262 Y CA -1.055 56.934 58.100 -0.184 0.000 1.068 262 Y CB 1.795 40.147 38.460 -0.180 0.000 1.203 262 Y HN 0.395 nan 8.280 nan 0.000 0.443 263 A N 2.829 125.400 122.820 -0.415 0.000 2.340 263 A HA 0.573 4.893 4.320 0.000 0.000 0.268 263 A C 0.315 177.701 177.584 -0.329 0.000 1.100 263 A CA -0.496 51.112 52.037 -0.715 0.000 0.803 263 A CB 0.040 18.193 19.000 -1.411 0.000 1.043 263 A HN 0.944 nan 8.150 nan 0.000 0.488 264 M N 0.225 119.634 119.600 -0.318 0.000 2.393 264 M HA -0.172 4.308 4.480 0.000 0.000 0.201 264 M C -0.161 176.215 176.300 0.128 0.000 0.403 264 M CA 0.414 55.682 55.300 -0.052 0.000 0.471 264 M CB -2.372 30.199 32.600 -0.048 0.000 1.669 264 M HN 0.690 nan 8.290 nan 0.000 0.864 265 F N 1.296 121.296 119.950 0.083 0.000 2.589 265 F HA 0.399 4.926 4.527 0.000 0.000 0.352 265 F C 0.691 176.549 175.800 0.097 0.000 1.168 265 F CA 0.877 58.958 58.000 0.134 0.000 1.353 265 F CB 0.401 39.505 39.000 0.175 0.000 1.116 265 F HN 0.265 nan 8.300 nan 0.000 0.608 266 K N 3.284 123.067 120.400 -1.028 0.000 2.639 266 K HA 0.571 4.891 4.320 0.000 0.000 0.279 266 K C -2.394 173.735 176.600 -0.785 0.000 0.976 266 K CA -0.800 55.067 56.287 -0.700 0.000 0.861 266 K CB 1.729 34.081 32.500 -0.246 0.000 1.436 266 K HN 0.461 nan 8.250 nan 0.000 0.400 267 V N 2.178 121.855 119.914 -0.395 0.000 2.569 267 V HA 0.467 4.587 4.120 0.000 0.000 0.301 267 V C 0.561 176.730 176.094 0.126 0.000 1.044 267 V CA -0.524 61.686 62.300 -0.150 0.000 0.874 267 V CB 1.466 33.255 31.823 -0.058 0.000 1.002 267 V HN 0.927 nan 8.190 nan 0.000 0.424 268 G N 5.615 114.442 108.800 0.044 0.000 2.683 268 G HA2 0.454 4.414 3.960 0.000 0.000 0.260 268 G HA3 0.454 4.414 3.960 0.000 0.000 0.260 268 G C -2.424 172.145 174.900 -0.551 0.000 1.238 268 G CA -0.862 44.188 45.100 -0.084 0.000 0.934 268 G HN 0.538 nan 8.290 nan 0.000 0.534 269 P HA 0.097 nan 4.420 nan 0.000 0.274 269 P C 0.388 177.207 177.300 -0.802 0.000 1.246 269 P CA -0.204 62.315 63.100 -0.968 0.000 0.795 269 P CB 1.408 32.832 31.700 -0.461 0.000 1.006 270 E N 1.110 120.767 120.200 -0.905 0.000 2.209 270 E HA -0.205 4.145 4.350 0.000 0.000 0.196 270 E C 1.845 178.246 176.600 -0.332 0.000 0.993 270 E CA 1.299 57.175 56.400 -0.873 0.000 0.819 270 E CB -0.444 29.003 29.700 -0.422 0.000 0.745 270 E HN 0.478 nan 8.360 nan 0.000 0.477 271 A N 0.890 123.565 122.820 -0.243 0.000 1.933 271 A HA -0.189 4.131 4.320 0.000 0.000 0.218 271 A C 1.779 179.293 177.584 -0.117 0.000 1.175 271 A CA 1.762 53.718 52.037 -0.134 0.000 0.628 271 A CB -0.202 18.737 19.000 -0.102 0.000 0.814 271 A HN 0.291 nan 8.150 nan 0.000 0.444 272 D N -1.058 119.256 120.400 -0.143 0.000 2.491 272 D HA 0.137 4.777 4.640 0.000 0.000 0.228 272 D C -0.131 176.154 176.300 -0.024 0.000 1.183 272 D CA -0.086 53.867 54.000 -0.078 0.000 0.827 272 D CB -0.174 40.584 40.800 -0.070 0.000 0.989 272 D HN 0.083 nan 8.370 nan 0.000 0.494 273 K N 0.353 120.740 120.400 -0.021 0.000 3.071 273 K HA -0.263 4.057 4.320 0.000 0.000 0.265 273 K C -0.492 176.338 176.600 0.382 0.000 1.060 273 K CA 0.476 56.900 56.287 0.229 0.000 0.767 273 K CB -2.713 29.912 32.500 0.209 0.000 1.241 273 K HN 0.502 nan 8.250 nan 0.000 0.486 274 Y N -1.421 118.988 120.300 0.181 0.000 3.225 274 Y HA -0.313 4.237 4.550 0.000 0.000 0.211 274 Y C 1.070 177.148 175.900 0.297 0.000 1.223 274 Y CA 1.268 59.443 58.100 0.125 0.000 1.284 274 Y CB -1.745 36.743 38.460 0.046 0.000 1.367 274 Y HN 0.353 nan 8.280 nan 0.000 0.566 275 R N 0.971 121.637 120.500 0.276 0.000 2.638 275 R HA 0.220 4.560 4.340 0.000 0.000 0.268 275 R C 0.028 176.370 176.300 0.071 0.000 1.006 275 R CA -0.264 55.969 56.100 0.222 0.000 1.088 275 R CB 0.312 30.654 30.300 0.070 0.000 0.950 275 R HN 0.367 nan 8.270 nan 0.000 0.419 276 L N 3.854 124.987 121.223 -0.150 0.000 2.289 276 L HA 0.456 4.796 4.340 0.000 0.000 0.285 276 L C -0.804 175.813 176.870 -0.420 0.000 1.049 276 L CA 0.232 54.704 54.840 -0.613 0.000 0.804 276 L CB 1.803 42.975 42.059 -1.478 0.000 1.195 276 L HN 0.865 nan 8.230 nan 0.000 0.428 277 T N 1.715 116.027 114.554 -0.403 0.000 2.894 277 T HA 0.752 5.102 4.350 0.000 0.000 0.309 277 T C -1.045 173.570 174.700 -0.142 0.000 1.208 277 T CA -0.509 61.419 62.100 -0.287 0.000 1.016 277 T CB 1.459 70.204 68.868 -0.206 0.000 1.192 277 T HN 0.821 nan 8.240 nan 0.000 0.491 278 Y N -0.794 119.469 120.300 -0.061 0.000 2.624 278 Y HA 0.826 5.376 4.550 0.000 0.000 0.334 278 Y C 0.686 176.631 175.900 0.074 0.000 1.155 278 Y CA -1.045 57.078 58.100 0.040 0.000 1.046 278 Y CB 0.886 39.467 38.460 0.202 0.000 1.316 278 Y HN 0.770 nan 8.280 nan 0.000 0.457 279 A N 1.439 124.421 122.820 0.270 0.000 1.898 279 A HA 0.349 4.669 4.320 0.000 0.000 0.214 279 A C -0.225 177.685 177.584 0.543 0.000 1.183 279 A CA 2.031 54.239 52.037 0.284 0.000 0.622 279 A CB -0.587 18.582 19.000 0.281 0.000 0.824 279 A HN 1.210 nan 8.150 nan 0.000 0.444 280 Y N -5.706 114.927 120.300 0.555 0.000 2.774 280 Y HA 0.529 5.079 4.550 0.000 0.000 0.346 280 Y C -0.943 175.186 175.900 0.382 0.000 1.222 280 Y CA -2.513 55.909 58.100 0.537 0.000 1.088 280 Y CB -0.039 38.588 38.460 0.278 0.000 1.354 280 Y HN 0.077 nan 8.280 nan 0.000 0.455 281 F N 2.606 122.704 119.950 0.246 0.000 2.504 281 F HA 0.605 5.132 4.527 0.000 0.000 0.369 281 F C 0.835 176.618 175.800 -0.028 0.000 1.082 281 F CA 0.079 57.960 58.000 -0.199 0.000 1.216 281 F CB 1.413 40.366 39.000 -0.079 0.000 1.108 281 F HN 0.816 nan 8.300 nan 0.000 0.554 282 A N 4.262 126.641 122.820 -0.734 0.000 2.081 282 A HA 0.581 4.901 4.320 0.000 0.000 0.214 282 A C 1.011 178.199 177.584 -0.661 0.000 1.158 282 A CA 0.754 52.527 52.037 -0.439 0.000 0.724 282 A CB -0.902 17.939 19.000 -0.265 0.000 0.826 282 A HN 1.550 nan 8.150 nan 0.000 0.463 283 G N -3.346 104.515 108.800 -1.565 0.000 2.351 283 G HA2 0.557 4.517 3.960 0.000 0.000 0.353 283 G HA3 0.557 4.517 3.960 0.000 0.000 0.353 283 G C -0.143 174.347 174.900 -0.683 0.000 1.358 283 G CA -0.126 44.366 45.100 -1.013 0.000 0.995 283 G HN 2.150 nan 8.290 nan 0.000 0.611 284 G N -0.626 108.096 108.800 -0.129 0.000 2.326 284 G HA2 0.531 4.491 3.960 0.000 0.000 0.478 284 G HA3 0.531 4.491 3.960 0.000 0.000 0.478 284 G C -0.015 174.963 174.900 0.130 0.000 1.551 284 G CA 0.730 45.828 45.100 -0.004 0.000 0.946 284 G HN 1.697 nan 8.290 nan 0.000 0.671 285 D N -0.170 120.244 120.400 0.022 0.000 2.336 285 D HA 0.263 4.903 4.640 0.000 0.000 0.229 285 D C 1.753 178.054 176.300 0.002 0.000 1.061 285 D CA 0.927 54.959 54.000 0.055 0.000 0.875 285 D CB 0.350 41.175 40.800 0.041 0.000 0.904 285 D HN 0.803 nan 8.370 nan 0.000 0.525 286 A N 0.208 122.964 122.820 -0.106 0.000 2.147 286 A HA 0.546 4.866 4.320 0.000 0.000 0.211 286 A C 1.326 179.116 177.584 0.343 0.000 1.160 286 A CA 0.603 52.501 52.037 -0.232 0.000 0.781 286 A CB -0.269 18.404 19.000 -0.544 0.000 0.842 286 A HN 0.580 nan 8.150 nan 0.000 0.475 287 G N -0.586 108.408 108.800 0.324 0.000 2.707 287 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 287 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 287 G C -0.798 174.139 174.900 0.062 0.000 1.315 287 G CA -0.084 45.142 45.100 0.210 0.000 0.832 287 G HN 0.446 nan 8.290 nan 0.000 0.573 288 D N 0.492 120.620 120.400 -0.454 0.000 2.557 288 D HA 0.626 5.266 4.640 0.000 0.000 0.236 288 D C 1.402 177.569 176.300 -0.221 0.000 1.154 288 D CA 0.781 54.427 54.000 -0.589 0.000 0.985 288 D CB 0.351 40.425 40.800 -1.210 0.000 1.010 288 D HN 0.933 nan 8.370 nan 0.000 0.516 289 A N 2.422 124.985 122.820 -0.428 0.000 2.015 289 A HA -0.111 4.209 4.320 0.000 0.000 0.219 289 A C 1.514 179.050 177.584 -0.079 0.000 1.163 289 A CA 0.610 52.273 52.037 -0.623 0.000 0.646 289 A CB -0.648 17.304 19.000 -1.747 0.000 0.806 289 A HN 0.500 nan 8.150 nan 0.000 0.448 290 F N 0.093 120.029 119.950 -0.024 0.000 2.583 290 F HA -0.051 4.476 4.527 0.000 0.000 0.297 290 F C 1.524 177.540 175.800 0.361 0.000 1.131 290 F CA 1.063 59.232 58.000 0.282 0.000 1.467 290 F CB -0.647 38.475 39.000 0.203 0.000 1.097 290 F HN 0.325 nan 8.300 nan 0.000 0.586 291 D N -0.637 120.006 120.400 0.404 0.000 2.363 291 D HA 0.339 4.979 4.640 0.000 0.000 0.214 291 D C 0.909 177.310 176.300 0.168 0.000 1.093 291 D CA 0.862 55.029 54.000 0.277 0.000 0.837 291 D CB 0.175 41.100 40.800 0.209 0.000 0.948 291 D HN 0.245 nan 8.370 nan 0.000 0.507 292 G N -0.012 108.901 108.800 0.188 0.000 2.710 292 G HA2 -0.033 3.927 3.960 0.000 0.000 0.668 292 G HA3 -0.033 3.927 3.960 0.000 0.000 0.668 292 G C -1.000 173.969 174.900 0.115 0.000 1.320 292 G CA -0.495 44.688 45.100 0.140 0.000 0.860 292 G HN 0.284 nan 8.290 nan 0.000 0.538 293 F N 0.575 120.405 119.950 -0.200 0.000 2.722 293 F HA 0.509 5.036 4.527 0.000 0.000 0.336 293 F C -0.625 174.854 175.800 -0.535 0.000 1.216 293 F CA -0.792 56.944 58.000 -0.440 0.000 1.065 293 F CB 1.888 40.455 39.000 -0.723 0.000 1.325 293 F HN 0.603 nan 8.300 nan 0.000 0.524 294 D N 5.358 125.287 120.400 -0.785 0.000 2.357 294 D HA 0.049 4.689 4.640 0.000 0.000 0.265 294 D C 0.835 176.727 176.300 -0.681 0.000 1.334 294 D CA 0.483 54.170 54.000 -0.521 0.000 0.984 294 D CB -0.010 40.573 40.800 -0.362 0.000 1.077 294 D HN 0.432 nan 8.370 nan 0.000 0.514 295 F N 1.902 121.766 119.950 -0.143 0.000 2.451 295 F HA 0.089 4.616 4.527 0.000 0.000 0.299 295 F C 2.429 178.234 175.800 0.009 0.000 1.101 295 F CA 0.943 58.967 58.000 0.040 0.000 1.436 295 F CB 0.002 39.082 39.000 0.133 0.000 1.074 295 F HN 0.623 nan 8.300 nan 0.000 0.553 296 G N -0.425 108.436 108.800 0.103 0.000 2.345 296 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 296 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 296 G C 1.089 176.046 174.900 0.095 0.000 1.058 296 G CA 0.271 45.414 45.100 0.072 0.000 0.632 296 G HN 0.276 nan 8.290 nan 0.000 0.508 297 D N 1.278 121.760 120.400 0.137 0.000 2.271 297 D HA 0.096 4.737 4.640 0.000 0.000 0.207 297 D C 0.778 177.131 176.300 0.088 0.000 0.983 297 D CA 1.911 55.974 54.000 0.104 0.000 0.878 297 D CB 0.128 40.989 40.800 0.100 0.000 0.920 297 D HN 0.658 nan 8.370 nan 0.000 0.479 298 D N -2.907 117.554 120.400 0.101 0.000 2.706 298 D HA 0.130 4.770 4.640 0.000 0.000 0.225 298 D C -2.306 174.047 176.300 0.089 0.000 1.241 298 D CA -1.240 52.816 54.000 0.094 0.000 0.784 298 D CB 1.856 42.725 40.800 0.116 0.000 1.521 298 D HN -0.374 nan 8.370 nan 0.000 0.461 299 P HA -0.057 nan 4.420 nan 0.000 0.218 299 P C 0.878 178.210 177.300 0.055 0.000 1.149 299 P CA 1.062 64.185 63.100 0.038 0.000 0.817 299 P CB 0.125 31.837 31.700 0.020 0.000 0.785 300 S N -2.085 113.682 115.700 0.112 0.000 2.603 300 S HA -0.028 4.442 4.470 0.000 0.000 0.220 300 S C 1.375 176.129 174.600 0.258 0.000 0.967 300 S CA 0.242 58.525 58.200 0.138 0.000 0.920 300 S CB -0.983 62.347 63.200 0.217 0.000 0.773 300 S HN -0.023 nan 8.310 nan 0.000 0.529 301 D N 2.913 123.458 120.400 0.243 0.000 2.137 301 D HA -0.173 4.467 4.640 0.000 0.000 0.189 301 D C 1.778 178.226 176.300 0.247 0.000 0.998 301 D CA 1.791 55.965 54.000 0.291 0.000 0.839 301 D CB -0.446 40.526 40.800 0.286 0.000 0.962 301 D HN 0.476 nan 8.370 nan 0.000 0.446 302 K N 0.013 120.486 120.400 0.122 0.000 2.052 302 K HA -0.215 4.105 4.320 0.000 0.000 0.215 302 K C 2.080 178.729 176.600 0.083 0.000 1.053 302 K CA 1.321 57.645 56.287 0.062 0.000 0.934 302 K CB -0.895 31.604 32.500 -0.003 0.000 0.717 302 K HN 0.180 nan 8.250 nan 0.000 0.450 303 F N -0.176 119.715 119.950 -0.098 0.000 2.126 303 F HA -0.101 4.426 4.527 0.000 0.000 0.299 303 F C 1.500 177.175 175.800 -0.208 0.000 1.096 303 F CA 1.472 59.343 58.000 -0.215 0.000 1.255 303 F CB -0.288 38.465 39.000 -0.412 0.000 0.997 303 F HN 0.038 nan 8.300 nan 0.000 0.479 304 F N 0.285 120.221 119.950 -0.024 0.000 2.748 304 F HA 0.041 4.568 4.527 0.000 0.000 0.299 304 F C 2.146 177.854 175.800 -0.154 0.000 1.154 304 F CA 1.133 59.044 58.000 -0.149 0.000 1.446 304 F CB -1.055 37.956 39.000 0.020 0.000 1.112 304 F HN 0.089 nan 8.300 nan 0.000 0.584 305 T N -3.410 111.188 114.554 0.073 0.000 3.174 305 T HA 0.219 4.569 4.350 0.000 0.000 0.269 305 T C 0.571 175.213 174.700 -0.097 0.000 1.017 305 T CA -0.086 62.042 62.100 0.046 0.000 0.899 305 T CB -0.654 68.405 68.868 0.319 0.000 1.077 305 T HN 0.061 nan 8.240 nan 0.000 0.552 306 S N 0.401 116.006 115.700 -0.159 0.000 2.632 306 S HA 0.445 4.915 4.470 0.000 0.000 0.271 306 S C 0.251 174.682 174.600 -0.283 0.000 1.260 306 S CA -0.508 57.641 58.200 -0.086 0.000 1.010 306 S CB 0.942 64.117 63.200 -0.043 0.000 0.965 306 S HN 0.441 nan 8.310 nan 0.000 0.534 307 H N -0.522 118.610 119.070 0.103 0.000 2.788 307 H HA 0.373 4.929 4.556 0.000 0.000 0.262 307 H C 0.287 175.525 175.328 -0.151 0.000 0.968 307 H CA -0.177 55.861 56.048 -0.016 0.000 1.218 307 H CB -0.123 29.568 29.762 -0.119 0.000 1.443 307 H HN 0.539 nan 8.280 nan 0.000 0.478 308 N N 1.263 119.950 118.700 -0.021 0.000 2.365 308 N HA 0.043 4.783 4.740 0.000 0.000 0.265 308 N C 1.250 176.631 175.510 -0.215 0.000 1.288 308 N CA 1.514 54.404 53.050 -0.266 0.000 0.869 308 N CB 0.386 38.543 38.487 -0.550 0.000 1.071 308 N HN 0.724 nan 8.380 nan 0.000 0.480 309 G N 2.921 111.589 108.800 -0.220 0.000 2.234 309 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 309 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 309 G C 0.189 175.056 174.900 -0.055 0.000 0.997 309 G CA -0.024 44.996 45.100 -0.132 0.000 0.623 309 G HN 0.524 nan 8.290 nan 0.000 0.514 310 M N 1.618 121.202 119.600 -0.027 0.000 2.245 310 M HA 0.324 4.804 4.480 0.000 0.000 0.344 310 M C 0.963 177.402 176.300 0.231 0.000 1.170 310 M CA 0.221 55.572 55.300 0.085 0.000 1.135 310 M CB 0.394 33.069 32.600 0.125 0.000 1.574 310 M HN 0.392 nan 8.290 nan 0.000 0.452 311 Q N 0.752 120.688 119.800 0.226 0.000 2.318 311 Q HA 0.374 4.714 4.340 0.000 0.000 0.222 311 Q C -0.838 175.398 176.000 0.393 0.000 1.003 311 Q CA -0.436 55.562 55.803 0.325 0.000 0.936 311 Q CB 0.923 29.778 28.738 0.196 0.000 1.204 311 Q HN 0.515 nan 8.270 nan 0.000 0.524 312 F N 0.255 120.378 119.950 0.288 0.000 2.389 312 F HA 0.235 4.762 4.527 0.000 0.000 0.337 312 F C -0.321 175.609 175.800 0.217 0.000 1.112 312 F CA 0.278 58.288 58.000 0.016 0.000 1.192 312 F CB 1.045 39.998 39.000 -0.079 0.000 1.185 312 F HN 0.280 nan 8.300 nan 0.000 0.552 313 S N 1.874 117.325 115.700 -0.416 0.000 2.541 313 S HA 0.647 5.117 4.470 0.000 0.000 0.280 313 S C -0.733 173.768 174.600 -0.165 0.000 1.112 313 S CA -0.726 57.413 58.200 -0.101 0.000 0.925 313 S CB 1.879 65.019 63.200 -0.100 0.000 1.067 313 S HN 0.789 nan 8.310 nan 0.000 0.479 314 T N -0.824 113.778 114.554 0.081 0.000 2.901 314 T HA 0.490 4.840 4.350 0.000 0.000 0.293 314 T C 1.181 175.888 174.700 0.011 0.000 1.084 314 T CA -1.052 61.087 62.100 0.066 0.000 1.008 314 T CB 0.894 69.882 68.868 0.199 0.000 1.170 314 T HN 0.840 nan 8.240 nan 0.000 0.509 315 W N 1.799 123.154 121.300 0.091 0.000 2.350 315 W HA -0.080 4.580 4.660 0.000 0.000 0.289 315 W C 0.266 176.814 176.519 0.049 0.000 1.215 315 W CA 1.699 59.082 57.345 0.063 0.000 1.236 315 W CB -0.823 28.677 29.460 0.066 0.000 1.130 315 W HN 0.753 nan 8.180 nan 0.000 0.541 316 D N -0.196 119.612 120.400 -0.987 0.000 2.342 316 D HA 0.032 4.672 4.640 0.000 0.000 0.221 316 D C -0.467 175.562 176.300 -0.451 0.000 1.101 316 D CA -0.112 53.333 54.000 -0.925 0.000 0.837 316 D CB -1.044 38.825 40.800 -1.550 0.000 0.938 316 D HN 0.374 nan 8.370 nan 0.000 0.508 317 N N 0.513 119.022 118.700 -0.319 0.000 2.976 317 N HA -0.025 4.715 4.740 0.000 0.000 0.220 317 N C -1.754 173.609 175.510 -0.246 0.000 1.428 317 N CA -0.335 52.498 53.050 -0.362 0.000 0.748 317 N CB 0.672 38.766 38.487 -0.655 0.000 1.484 317 N HN -0.119 nan 8.380 nan 0.000 0.578 318 D N 1.526 121.829 120.400 -0.161 0.000 2.339 318 D HA 0.149 4.789 4.640 0.000 0.000 0.256 318 D C -0.317 175.923 176.300 -0.099 0.000 1.214 318 D CA 0.339 54.286 54.000 -0.088 0.000 0.877 318 D CB 0.643 41.411 40.800 -0.053 0.000 1.111 318 D HN 0.596 nan 8.370 nan 0.000 0.478 319 N N 2.326 120.989 118.700 -0.061 0.000 2.240 319 N HA 0.074 4.814 4.740 0.000 0.000 0.240 319 N C -0.804 174.713 175.510 0.013 0.000 1.277 319 N CA -0.567 52.461 53.050 -0.037 0.000 0.873 319 N CB 0.670 39.139 38.487 -0.030 0.000 1.222 319 N HN 0.448 nan 8.380 nan 0.000 0.507 320 D N -0.209 120.206 120.400 0.026 0.000 2.433 320 D HA 0.130 4.770 4.640 0.000 0.000 0.255 320 D C 0.519 176.860 176.300 0.069 0.000 1.226 320 D CA -0.297 53.739 54.000 0.060 0.000 1.015 320 D CB 0.781 41.636 40.800 0.093 0.000 1.091 320 D HN -0.276 nan 8.370 nan 0.000 0.527 321 K N -0.595 119.859 120.400 0.090 0.000 2.570 321 K HA 0.190 4.510 4.320 0.000 0.000 0.210 321 K C -0.781 175.900 176.600 0.135 0.000 1.048 321 K CA -0.452 55.896 56.287 0.102 0.000 1.167 321 K CB -0.527 32.044 32.500 0.119 0.000 0.892 321 K HN 0.373 nan 8.250 nan 0.000 0.480 322 F N 1.907 121.815 119.950 -0.071 0.000 2.480 322 F HA 0.173 4.700 4.527 0.000 0.000 0.329 322 F C 1.318 177.072 175.800 -0.076 0.000 1.091 322 F CA -1.879 56.055 58.000 -0.110 0.000 0.972 322 F CB 1.527 40.453 39.000 -0.123 0.000 1.150 322 F HN 0.126 nan 8.300 nan 0.000 0.467 323 E N 2.243 122.219 120.200 -0.372 0.000 2.274 323 E HA 0.165 4.515 4.350 0.000 0.000 0.194 323 E C 0.880 177.032 176.600 -0.746 0.000 0.996 323 E CA 0.627 56.767 56.400 -0.434 0.000 0.840 323 E CB -0.047 29.483 29.700 -0.282 0.000 0.772 323 E HN 0.667 nan 8.360 nan 0.000 0.491 324 G N 0.972 108.703 108.800 -1.781 0.000 2.509 324 G HA2 0.122 4.082 3.960 0.000 0.000 0.269 324 G HA3 0.122 4.082 3.960 0.000 0.000 0.269 324 G C -0.934 173.650 174.900 -0.527 0.000 1.416 324 G CA -0.726 43.614 45.100 -1.266 0.000 1.052 324 G HN 0.227 nan 8.290 nan 0.000 0.542 325 N N -1.136 117.502 118.700 -0.103 0.000 2.706 325 N HA 0.213 4.953 4.740 0.000 0.000 0.240 325 N C 1.045 176.675 175.510 0.200 0.000 1.039 325 N CA -0.791 52.308 53.050 0.082 0.000 0.888 325 N CB 0.666 39.198 38.487 0.075 0.000 1.128 325 N HN 0.337 nan 8.380 nan 0.000 0.512 326 c N 1.923 120.675 118.600 0.254 0.000 2.386 326 c HA -0.194 4.376 4.570 0.000 0.000 0.279 326 c C 2.829 176.984 174.090 0.107 0.000 1.208 326 c CA 1.382 57.788 56.329 0.130 0.000 1.747 326 c CB -1.260 41.296 42.510 0.077 0.000 2.046 326 c HN 0.898 nan 8.230 nan 0.000 0.453 327 A N 0.136 123.022 122.820 0.110 0.000 1.927 327 A HA -0.315 4.005 4.320 0.000 0.000 0.220 327 A C 2.092 179.791 177.584 0.192 0.000 1.185 327 A CA 2.417 54.527 52.037 0.123 0.000 0.639 327 A CB -0.796 18.248 19.000 0.073 0.000 0.820 327 A HN 0.779 nan 8.150 nan 0.000 0.451 328 E N -0.659 119.671 120.200 0.216 0.000 2.047 328 E HA -0.224 4.126 4.350 0.000 0.000 0.191 328 E C 2.225 178.924 176.600 0.164 0.000 0.987 328 E CA 1.191 57.733 56.400 0.235 0.000 0.799 328 E CB -0.192 29.654 29.700 0.243 0.000 0.752 328 E HN 0.766 nan 8.360 nan 0.000 0.449 329 Q N 0.125 120.020 119.800 0.157 0.000 2.061 329 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 329 Q C 1.546 177.653 176.000 0.179 0.000 0.984 329 Q CA 1.806 57.712 55.803 0.172 0.000 0.846 329 Q CB -0.019 28.815 28.738 0.159 0.000 0.902 329 Q HN 0.293 nan 8.270 nan 0.000 0.421 330 D N -1.038 119.452 120.400 0.151 0.000 2.323 330 D HA 0.077 4.717 4.640 0.000 0.000 0.209 330 D C 0.321 176.745 176.300 0.206 0.000 0.973 330 D CA 0.860 54.970 54.000 0.184 0.000 0.874 330 D CB 0.261 41.135 40.800 0.123 0.000 0.930 330 D HN 0.394 nan 8.370 nan 0.000 0.521 331 G N 0.525 109.435 108.800 0.183 0.000 2.368 331 G HA2 -0.109 3.851 3.960 0.000 0.000 0.290 331 G HA3 -0.109 3.851 3.960 0.000 0.000 0.290 331 G C 0.171 175.189 174.900 0.196 0.000 1.098 331 G CA 0.482 45.684 45.100 0.169 0.000 1.073 331 G HN 0.575 nan 8.290 nan 0.000 0.511 332 S N -1.649 114.184 115.700 0.221 0.000 2.724 332 S HA 0.904 5.374 4.470 0.000 0.000 0.278 332 S C -0.120 174.516 174.600 0.061 0.000 1.190 332 S CA 0.054 58.378 58.200 0.207 0.000 0.860 332 S CB 1.500 64.771 63.200 0.119 0.000 1.206 332 S HN 1.907 nan 8.310 nan 0.000 0.507 333 G N -0.136 108.543 108.800 -0.201 0.000 2.590 333 G HA2 0.646 4.606 3.960 0.000 0.000 0.310 333 G HA3 0.646 4.606 3.960 0.000 0.000 0.310 333 G C -1.530 172.950 174.900 -0.699 0.000 1.347 333 G CA -0.631 43.912 45.100 -0.928 0.000 0.963 333 G HN 0.743 nan 8.290 nan 0.000 0.494 334 W N 2.443 122.795 121.300 -1.580 0.000 3.002 334 W HA 0.237 4.897 4.660 0.000 0.000 0.346 334 W C -1.389 174.498 176.519 -1.052 0.000 1.158 334 W CA -1.164 55.516 57.345 -1.109 0.000 1.150 334 W CB 1.015 30.328 29.460 -0.244 0.000 1.446 334 W HN 0.468 nan 8.180 nan 0.000 0.564 335 W N 5.168 126.021 121.300 -0.745 0.000 1.836 335 W HA 0.206 4.866 4.660 0.000 0.000 0.449 335 W C 0.089 176.650 176.519 0.069 0.000 0.787 335 W CA -0.125 57.030 57.345 -0.317 0.000 1.729 335 W CB -0.254 28.995 29.460 -0.352 0.000 1.802 335 W HN -0.119 nan 8.180 nan 0.000 0.257 336 M N 1.417 121.140 119.600 0.204 0.000 2.233 336 M HA 0.022 4.502 4.480 0.000 0.000 0.350 336 M C 1.025 177.401 176.300 0.126 0.000 1.176 336 M CA 0.347 55.798 55.300 0.252 0.000 1.150 336 M CB 0.962 33.655 32.600 0.155 0.000 1.530 336 M HN 0.230 nan 8.290 nan 0.000 0.459 337 N N 2.161 120.896 118.700 0.058 0.000 2.514 337 N HA 0.203 4.943 4.740 0.000 0.000 0.232 337 N C -0.383 175.126 175.510 -0.001 0.000 1.107 337 N CA 0.618 53.665 53.050 -0.006 0.000 1.174 337 N CB 0.734 39.160 38.487 -0.103 0.000 1.545 337 N HN 0.664 nan 8.380 nan 0.000 0.591 338 K N 0.155 120.514 120.400 -0.069 0.000 3.302 338 K HA 0.281 4.601 4.320 0.000 0.000 0.186 338 K C -0.880 175.525 176.600 -0.325 0.000 1.232 338 K CA -0.216 55.930 56.287 -0.236 0.000 0.756 338 K CB -0.586 31.771 32.500 -0.239 0.000 1.076 338 K HN 0.305 nan 8.250 nan 0.000 0.544 339 c N -0.116 118.267 118.600 -0.362 0.000 2.374 339 c HA 0.344 4.914 4.570 0.000 0.000 0.412 339 c C 0.242 174.306 174.090 -0.044 0.000 1.421 339 c CA 0.348 56.519 56.329 -0.263 0.000 2.484 339 c CB -0.085 42.191 42.510 -0.390 0.000 2.598 339 c HN 0.899 nan 8.230 nan 0.000 0.584 340 H N -2.504 116.539 119.070 -0.045 0.000 2.981 340 H HA 0.723 5.279 4.556 0.000 0.000 0.327 340 H C -0.281 175.239 175.328 0.320 0.000 1.342 340 H CA 0.028 56.203 56.048 0.212 0.000 1.123 340 H CB 0.955 30.878 29.762 0.269 0.000 1.851 340 H HN -0.042 nan 8.280 nan 0.000 0.531 341 A N 0.363 123.669 122.820 0.809 0.000 2.141 341 A HA 0.572 4.892 4.320 0.000 0.000 0.196 341 A C 0.831 178.613 177.584 0.330 0.000 1.502 341 A CA 0.458 52.868 52.037 0.622 0.000 1.075 341 A CB 0.058 19.333 19.000 0.458 0.000 1.217 341 A HN 1.046 nan 8.150 nan 0.000 0.477 342 G N -0.745 108.246 108.800 0.318 0.000 2.609 342 G HA2 0.523 4.483 3.960 0.000 0.000 0.308 342 G HA3 0.523 4.483 3.960 0.000 0.000 0.308 342 G C -1.130 173.822 174.900 0.087 0.000 1.369 342 G CA -0.109 45.060 45.100 0.116 0.000 0.958 342 G HN 0.318 nan 8.290 nan 0.000 0.499 343 H N 4.154 123.023 119.070 -0.335 0.000 2.490 343 H HA 0.157 4.713 4.556 0.000 0.000 0.230 343 H C 0.568 175.369 175.328 -0.878 0.000 1.417 343 H CA -0.471 54.917 56.048 -1.099 0.000 1.449 343 H CB 0.654 29.770 29.762 -1.077 0.000 1.649 343 H HN 0.392 nan 8.280 nan 0.000 0.519 344 L N 0.762 121.361 121.223 -1.039 0.000 2.275 344 L HA -0.097 4.243 4.340 0.000 0.000 0.215 344 L C 1.042 177.620 176.870 -0.485 0.000 1.119 344 L CA 0.671 55.229 54.840 -0.470 0.000 0.790 344 L CB -0.190 41.883 42.059 0.024 0.000 0.919 344 L HN 0.380 nan 8.230 nan 0.000 0.443 345 N N 0.451 118.752 118.700 -0.665 0.000 2.295 345 N HA 0.108 4.848 4.740 0.000 0.000 0.221 345 N C 0.719 175.927 175.510 -0.504 0.000 1.129 345 N CA 0.151 52.996 53.050 -0.341 0.000 0.836 345 N CB 0.378 38.957 38.487 0.153 0.000 1.040 345 N HN 0.200 nan 8.380 nan 0.000 0.494 346 G N -0.567 107.733 108.800 -0.833 0.000 2.535 346 G HA2 0.285 4.245 3.960 0.000 0.000 0.282 346 G HA3 0.285 4.245 3.960 0.000 0.000 0.282 346 G C -0.158 174.573 174.900 -0.281 0.000 1.350 346 G CA -0.385 44.355 45.100 -0.599 0.000 1.039 346 G HN 0.009 nan 8.290 nan 0.000 0.509 347 V N 0.138 119.923 119.914 -0.215 0.000 2.521 347 V HA 0.018 4.138 4.120 0.000 0.000 0.286 347 V C -0.282 175.524 176.094 -0.480 0.000 1.034 347 V CA -0.082 62.007 62.300 -0.352 0.000 1.045 347 V CB 0.657 32.158 31.823 -0.536 0.000 0.974 347 V HN 0.493 nan 8.190 nan 0.000 0.480 348 Y N 6.523 126.565 120.300 -0.430 0.000 2.640 348 Y HA 0.275 4.825 4.550 0.000 0.000 0.355 348 Y C -0.215 175.498 175.900 -0.312 0.000 1.088 348 Y CA -0.303 57.630 58.100 -0.279 0.000 1.443 348 Y CB -0.215 38.159 38.460 -0.143 0.000 1.224 348 Y HN 0.569 nan 8.280 nan 0.000 0.516 349 Y N 3.632 123.756 120.300 -0.294 0.000 2.365 349 Y HA 0.190 4.740 4.550 0.000 0.000 0.340 349 Y C 0.539 176.247 175.900 -0.320 0.000 1.016 349 Y CA -0.575 57.370 58.100 -0.257 0.000 1.196 349 Y CB 0.517 38.766 38.460 -0.351 0.000 1.167 349 Y HN 0.482 nan 8.280 nan 0.000 0.509 350 Q N 1.423 121.183 119.800 -0.067 0.000 2.330 350 Q HA 0.352 4.692 4.340 0.000 0.000 0.279 350 Q C 1.128 176.678 176.000 -0.751 0.000 1.024 350 Q CA 1.522 57.171 55.803 -0.258 0.000 0.900 350 Q CB 0.597 29.313 28.738 -0.037 0.000 1.221 350 Q HN 0.942 nan 8.270 nan 0.000 0.396 351 G N 1.682 109.393 108.800 -1.815 0.000 2.320 351 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 351 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 351 G C 0.832 174.600 174.900 -1.888 0.000 1.033 351 G CA 0.450 44.593 45.100 -1.595 0.000 0.620 351 G HN 1.696 nan 8.290 nan 0.000 0.517 352 G N -1.961 105.891 108.800 -1.581 0.000 2.317 352 G HA2 -0.062 3.898 3.960 0.000 0.000 0.227 352 G HA3 -0.062 3.898 3.960 0.000 0.000 0.227 352 G C 0.376 174.910 174.900 -0.609 0.000 1.042 352 G CA 0.971 45.392 45.100 -1.132 0.000 0.623 352 G HN 1.757 nan 8.290 nan 0.000 0.509 353 T N 1.742 116.109 114.554 -0.310 0.000 2.795 353 T HA 0.653 5.003 4.350 0.000 0.000 0.282 353 T C -0.471 174.250 174.700 0.035 0.000 0.980 353 T CA 0.443 62.536 62.100 -0.012 0.000 1.012 353 T CB 1.283 70.159 68.868 0.013 0.000 0.936 353 T HN 0.988 nan 8.240 nan 0.000 0.457 354 Y N 0.051 120.262 120.300 -0.147 0.000 2.644 354 Y HA 0.812 5.362 4.550 0.000 0.000 0.338 354 Y C -0.432 175.380 175.900 -0.147 0.000 1.119 354 Y CA -1.666 56.276 58.100 -0.263 0.000 1.060 354 Y CB 0.837 38.846 38.460 -0.752 0.000 1.294 354 Y HN 0.629 nan 8.280 nan 0.000 0.472 355 S N 0.119 115.605 115.700 -0.357 0.000 2.709 355 S HA 0.387 4.857 4.470 0.000 0.000 0.302 355 S C 0.362 174.611 174.600 -0.585 0.000 1.127 355 S CA -0.906 56.908 58.200 -0.643 0.000 0.905 355 S CB 2.072 64.990 63.200 -0.470 0.000 1.151 355 S HN 0.896 nan 8.310 nan 0.000 0.510 356 K N -0.170 119.643 120.400 -0.978 0.000 2.360 356 K HA -0.087 4.233 4.320 0.000 0.000 0.201 356 K C 1.726 178.217 176.600 -0.182 0.000 1.046 356 K CA 1.214 57.191 56.287 -0.516 0.000 0.940 356 K CB -0.633 31.545 32.500 -0.536 0.000 0.748 356 K HN 0.703 nan 8.250 nan 0.000 0.465 357 A N -0.263 122.437 122.820 -0.201 0.000 2.030 357 A HA 0.020 4.340 4.320 0.000 0.000 0.215 357 A C 1.846 179.421 177.584 -0.015 0.000 1.164 357 A CA 0.871 52.850 52.037 -0.097 0.000 0.697 357 A CB 0.055 18.986 19.000 -0.116 0.000 0.827 357 A HN 0.216 nan 8.150 nan 0.000 0.457 358 S N 0.125 115.829 115.700 0.007 0.000 2.561 358 S HA 0.023 4.493 4.470 0.000 0.000 0.225 358 S C 1.000 175.729 174.600 0.214 0.000 0.977 358 S CA 0.841 59.101 58.200 0.100 0.000 0.926 358 S CB -0.423 62.819 63.200 0.071 0.000 0.769 358 S HN 0.807 nan 8.310 nan 0.000 0.533 359 T N -0.508 114.171 114.554 0.209 0.000 2.895 359 T HA 0.454 4.804 4.350 0.000 0.000 0.283 359 T C -2.251 172.550 174.700 0.168 0.000 1.014 359 T CA -1.933 60.333 62.100 0.276 0.000 1.037 359 T CB 1.639 70.727 68.868 0.367 0.000 1.006 359 T HN -0.205 nan 8.240 nan 0.000 0.468 360 P HA 0.040 nan 4.420 nan 0.000 0.215 360 P C 0.722 178.067 177.300 0.074 0.000 1.157 360 P CA 0.924 64.087 63.100 0.105 0.000 0.859 360 P CB 0.020 31.785 31.700 0.108 0.000 0.786 361 N N -2.212 116.548 118.700 0.100 0.000 2.299 361 N HA 0.209 4.949 4.740 0.000 0.000 0.187 361 N C 1.203 176.603 175.510 -0.183 0.000 1.099 361 N CA 0.897 53.958 53.050 0.017 0.000 0.867 361 N CB -0.023 38.580 38.487 0.193 0.000 0.974 361 N HN 0.147 nan 8.380 nan 0.000 0.477 362 G N -0.744 108.028 108.800 -0.048 0.000 2.217 362 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 362 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 362 G C -0.480 174.454 174.900 0.058 0.000 0.990 362 G CA -0.228 44.833 45.100 -0.066 0.000 0.627 362 G HN 0.281 nan 8.290 nan 0.000 0.522 363 Y N 1.235 121.645 120.300 0.185 0.000 2.319 363 Y HA 0.599 5.149 4.550 0.000 0.000 0.328 363 Y C 0.979 176.971 175.900 0.153 0.000 1.133 363 Y CA -0.582 57.586 58.100 0.114 0.000 1.265 363 Y CB 1.201 39.673 38.460 0.019 0.000 1.218 363 Y HN 0.446 nan 8.280 nan 0.000 0.508 364 A N 3.065 125.923 122.820 0.064 0.000 2.489 364 A HA 0.092 4.412 4.320 0.000 0.000 0.289 364 A C 0.552 178.256 177.584 0.200 0.000 1.216 364 A CA -0.199 51.794 52.037 -0.075 0.000 0.883 364 A CB -1.214 17.258 19.000 -0.880 0.000 1.110 364 A HN 0.985 nan 8.150 nan 0.000 0.523 365 N N 2.508 121.423 118.700 0.357 0.000 2.275 365 N HA 0.247 4.987 4.740 0.000 0.000 0.236 365 N C 0.643 176.329 175.510 0.294 0.000 1.154 365 N CA -0.075 53.177 53.050 0.337 0.000 0.866 365 N CB 0.712 39.387 38.487 0.313 0.000 1.093 365 N HN 0.529 nan 8.380 nan 0.000 0.515 366 G N 0.647 109.573 108.800 0.210 0.000 2.563 366 G HA2 0.313 4.273 3.960 0.000 0.000 0.283 366 G HA3 0.313 4.273 3.960 0.000 0.000 0.283 366 G C 0.200 175.099 174.900 -0.002 0.000 1.309 366 G CA -0.689 44.426 45.100 0.024 0.000 1.022 366 G HN 0.192 nan 8.290 nan 0.000 0.501 367 I N 1.749 122.267 120.570 -0.088 0.000 2.357 367 I HA 0.156 4.326 4.170 0.000 0.000 0.300 367 I C 0.678 176.825 176.117 0.051 0.000 1.159 367 I CA 0.348 61.582 61.300 -0.110 0.000 1.339 367 I CB -1.473 36.451 38.000 -0.127 0.000 1.458 367 I HN 0.308 nan 8.210 nan 0.000 0.577 368 I N 2.538 123.171 120.570 0.105 0.000 2.910 368 I HA 0.636 4.806 4.170 0.000 0.000 0.310 368 I C -1.103 175.230 176.117 0.360 0.000 1.043 368 I CA -0.723 60.721 61.300 0.240 0.000 1.053 368 I CB 3.271 41.410 38.000 0.232 0.000 1.242 368 I HN 0.500 nan 8.210 nan 0.000 0.452 369 W N 4.443 125.824 121.300 0.135 0.000 2.527 369 W HA 0.442 5.102 4.660 0.000 0.000 0.293 369 W C 0.147 176.706 176.519 0.067 0.000 1.036 369 W CA -0.253 57.163 57.345 0.118 0.000 1.233 369 W CB 1.998 31.541 29.460 0.138 0.000 1.116 369 W HN 0.949 nan 8.180 nan 0.000 0.335 370 A N 2.262 124.964 122.820 -0.197 0.000 1.869 370 A HA -0.310 4.010 4.320 0.000 0.000 0.218 370 A C 1.983 179.157 177.584 -0.683 0.000 1.203 370 A CA 3.194 54.895 52.037 -0.559 0.000 0.638 370 A CB -1.242 17.212 19.000 -0.911 0.000 0.831 370 A HN 0.728 nan 8.150 nan 0.000 0.450 371 T N -5.900 108.345 114.554 -0.515 0.000 3.118 371 T HA -0.165 4.185 4.350 0.000 0.000 0.269 371 T C 1.038 175.846 174.700 0.181 0.000 1.166 371 T CA 1.576 63.590 62.100 -0.144 0.000 1.073 371 T CB -0.284 68.557 68.868 -0.045 0.000 0.884 371 T HN 0.700 nan 8.240 nan 0.000 0.550 372 W N 0.606 121.922 121.300 0.027 0.000 3.231 372 W HA 0.457 5.117 4.660 0.000 0.000 0.234 372 W C -0.233 176.311 176.519 0.041 0.000 1.099 372 W CA -0.277 57.135 57.345 0.112 0.000 1.467 372 W CB 0.978 30.592 29.460 0.257 0.000 0.800 372 W HN -0.167 nan 8.180 nan 0.000 0.739 373 K N -0.157 120.269 120.400 0.042 0.000 2.495 373 K HA 0.287 4.607 4.320 0.000 0.000 0.268 373 K C -0.605 175.971 176.600 -0.040 0.000 1.008 373 K CA -0.663 55.550 56.287 -0.123 0.000 0.882 373 K CB 1.045 33.512 32.500 -0.055 0.000 1.443 373 K HN -0.302 nan 8.250 nan 0.000 0.447 374 T N 0.322 114.871 114.554 -0.008 0.000 2.907 374 T HA 0.088 4.438 4.350 0.000 0.000 0.298 374 T C 1.398 176.145 174.700 0.077 0.000 1.017 374 T CA -0.053 62.078 62.100 0.051 0.000 1.118 374 T CB 0.431 69.369 68.868 0.116 0.000 0.948 374 T HN 0.593 nan 8.240 nan 0.000 0.531 375 R N 2.399 122.879 120.500 -0.033 0.000 2.226 375 R HA -0.121 4.219 4.340 0.000 0.000 0.246 375 R C 0.652 176.742 176.300 -0.350 0.000 1.161 375 R CA 1.586 57.565 56.100 -0.201 0.000 0.997 375 R CB -0.421 29.618 30.300 -0.435 0.000 0.870 375 R HN 0.730 nan 8.270 nan 0.000 0.465 376 W N -0.124 121.182 121.300 0.009 0.000 3.269 376 W HA 0.248 4.908 4.660 0.000 0.000 0.413 376 W C -0.529 175.999 176.519 0.014 0.000 1.057 376 W CA -0.898 56.231 57.345 -0.360 0.000 1.953 376 W CB 0.132 29.323 29.460 -0.449 0.000 1.053 376 W HN 0.004 nan 8.180 nan 0.000 0.753 377 Y N 0.971 121.441 120.300 0.282 0.000 2.349 377 Y HA 0.441 4.991 4.550 0.000 0.000 0.324 377 Y C -0.178 175.909 175.900 0.311 0.000 1.005 377 Y CA -1.234 57.026 58.100 0.268 0.000 1.240 377 Y CB 1.035 39.572 38.460 0.129 0.000 1.117 377 Y HN -0.272 nan 8.280 nan 0.000 0.463 378 S N 6.890 122.585 115.700 -0.009 0.000 2.513 378 S HA 0.463 4.933 4.470 0.000 0.000 0.276 378 S C 0.118 174.678 174.600 -0.065 0.000 1.254 378 S CA -0.845 57.346 58.200 -0.014 0.000 1.053 378 S CB 0.117 63.282 63.200 -0.059 0.000 0.958 378 S HN 0.650 nan 8.310 nan 0.000 0.491 379 M N 3.895 123.526 119.600 0.053 0.000 2.198 379 M HA 0.118 4.598 4.480 0.000 0.000 0.292 379 M C 1.415 177.657 176.300 -0.097 0.000 1.150 379 M CA 0.612 55.960 55.300 0.081 0.000 1.168 379 M CB -0.190 32.458 32.600 0.081 0.000 1.388 379 M HN 0.789 nan 8.290 nan 0.000 0.447 380 K N 0.349 120.539 120.400 -0.350 0.000 2.276 380 K HA 0.120 4.440 4.320 0.000 0.000 0.198 380 K C -0.145 176.271 176.600 -0.307 0.000 1.052 380 K CA 0.841 56.628 56.287 -0.834 0.000 0.984 380 K CB 0.739 32.291 32.500 -1.579 0.000 0.836 380 K HN 0.521 nan 8.250 nan 0.000 0.490 381 K N 0.112 120.391 120.400 -0.202 0.000 2.502 381 K HA 0.313 4.633 4.320 0.000 0.000 0.257 381 K C -1.535 174.980 176.600 -0.141 0.000 0.938 381 K CA -0.736 55.468 56.287 -0.139 0.000 0.819 381 K CB 2.471 34.870 32.500 -0.170 0.000 1.333 381 K HN -0.176 nan 8.250 nan 0.000 0.434 382 T N 0.556 115.014 114.554 -0.160 0.000 2.956 382 T HA 0.452 4.802 4.350 0.000 0.000 0.312 382 T C -1.555 173.005 174.700 -0.233 0.000 1.151 382 T CA -0.619 61.364 62.100 -0.195 0.000 1.024 382 T CB 1.897 70.665 68.868 -0.166 0.000 1.140 382 T HN 0.638 nan 8.240 nan 0.000 0.473 383 T N 2.736 117.127 114.554 -0.273 0.000 3.172 383 T HA 0.631 4.981 4.350 0.000 0.000 0.320 383 T C -1.508 172.968 174.700 -0.373 0.000 1.085 383 T CA -0.667 61.245 62.100 -0.314 0.000 1.052 383 T CB 0.676 69.370 68.868 -0.290 0.000 1.107 383 T HN 0.502 nan 8.240 nan 0.000 0.458 384 M N 5.294 124.607 119.600 -0.478 0.000 2.181 384 M HA 0.543 5.023 4.480 0.000 0.000 0.323 384 M C -0.547 175.248 176.300 -0.842 0.000 1.004 384 M CA -0.750 54.134 55.300 -0.693 0.000 0.941 384 M CB 2.051 34.110 32.600 -0.902 0.000 1.579 384 M HN 0.676 nan 8.290 nan 0.000 0.427 385 K N 3.642 123.748 120.400 -0.491 0.000 2.508 385 K HA 0.880 5.200 4.320 0.000 0.000 0.260 385 K C -1.336 175.382 176.600 0.195 0.000 0.949 385 K CA -0.949 55.263 56.287 -0.126 0.000 0.834 385 K CB 2.476 34.924 32.500 -0.086 0.000 1.365 385 K HN 0.788 nan 8.250 nan 0.000 0.437 386 I N -0.992 119.820 120.570 0.403 0.000 2.846 386 I HA 0.742 4.912 4.170 0.000 0.000 0.307 386 I C -0.967 175.423 176.117 0.454 0.000 1.053 386 I CA -1.237 60.330 61.300 0.444 0.000 1.050 386 I CB 1.988 40.197 38.000 0.349 0.000 1.239 386 I HN 0.821 nan 8.210 nan 0.000 0.439 387 I N 3.097 123.844 120.570 0.295 0.000 2.918 387 I HA 0.501 4.671 4.170 0.000 0.000 0.301 387 I C -2.766 173.311 176.117 -0.067 0.000 1.312 387 I CA -2.191 59.078 61.300 -0.053 0.000 1.007 387 I CB 3.222 40.710 38.000 -0.854 0.000 1.281 387 I HN 0.423 nan 8.210 nan 0.000 0.440 388 P HA 0.025 nan 4.420 nan 0.000 0.265 388 P C 0.064 177.263 177.300 -0.168 0.000 1.193 388 P CA 0.192 63.049 63.100 -0.406 0.000 0.765 388 P CB 0.279 31.744 31.700 -0.392 0.000 0.823 389 F N 4.720 124.532 119.950 -0.229 0.000 2.126 389 F HA -0.246 4.281 4.527 0.000 0.000 0.299 389 F C 1.989 177.707 175.800 -0.137 0.000 1.096 389 F CA 1.906 59.823 58.000 -0.139 0.000 1.255 389 F CB -0.715 38.245 39.000 -0.067 0.000 0.997 389 F HN 0.387 nan 8.300 nan 0.000 0.479 390 N N 0.344 118.915 118.700 -0.215 0.000 2.513 390 N HA -0.237 4.503 4.740 0.000 0.000 0.187 390 N C 1.822 177.152 175.510 -0.301 0.000 1.056 390 N CA 0.994 53.868 53.050 -0.293 0.000 0.907 390 N CB -0.500 37.886 38.487 -0.169 0.000 0.954 390 N HN 0.237 nan 8.380 nan 0.000 0.445 391 R N 0.297 120.620 120.500 -0.295 0.000 2.119 391 R HA 0.195 4.535 4.340 0.000 0.000 0.222 391 R C 0.268 176.386 176.300 -0.304 0.000 1.088 391 R CA 0.057 55.981 56.100 -0.293 0.000 0.984 391 R CB -0.637 29.457 30.300 -0.344 0.000 0.884 391 R HN 0.197 nan 8.270 nan 0.000 0.447 392 L N 2.441 123.459 121.223 -0.342 0.000 2.536 392 L HA 0.095 4.435 4.340 0.000 0.000 0.282 392 L C -0.385 176.326 176.870 -0.265 0.000 1.174 392 L CA 0.941 55.624 54.840 -0.261 0.000 0.989 392 L CB -0.533 41.417 42.059 -0.182 0.000 1.311 392 L HN 0.365 nan 8.230 nan 0.000 0.455 393 T N 3.762 118.209 114.554 -0.178 0.000 3.830 393 T HA -0.299 4.051 4.350 0.000 0.000 0.351 393 T C 0.739 175.323 174.700 -0.193 0.000 0.758 393 T CA 0.900 62.912 62.100 -0.147 0.000 1.857 393 T CB -2.053 66.754 68.868 -0.101 0.000 1.864 393 T HN 0.760 nan 8.240 nan 0.000 0.772 394 I N 0.000 120.421 120.570 -0.248 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.141 61.300 -0.265 0.000 1.566 394 I CB 0.000 37.899 38.000 -0.168 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494