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 2oyi_1_C DATA FIRST_RESID 96 DATA SEQUENCE YEASILTHDS SIRYLQEIYN SNNQKIVNLK EKVAQLEAQC QEPCKDTVQI DATA SEQUENCE HDITGKDcQD IANKGAKQSG LYFIKPLKAN QQFLVYcEID GSGNGWTVFQ DATA SEQUENCE KRLDGSVDFK KNWIQYKEGF GHLSPTGTTE FWLGNEKIHL ISTQSAIPYA DATA SEQUENCE LRVELEDWNG RTSTADYAMF KVGPEADKYR LTYAYFAGGD AGDAFDGFDF DATA SEQUENCE GDAPSAKFFT SHNGMQFSTW DNDNDKFEGN cAEQDGSGWW MNKcHAGHLN DATA SEQUENCE GVYYQGGTYS KASTPNGYDN GIIWATWKTR WYSMKKTTMK IIPFNRLTI 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 96 Y HA 0.000 nan 4.550 nan 0.000 0.201 96 Y C 0.000 175.908 175.900 0.013 0.000 1.272 96 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 96 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 97 E N 1.832 121.419 120.200 -1.022 0.000 2.619 97 E HA 0.571 4.905 4.350 -0.027 0.000 0.320 97 E C -0.849 175.242 176.600 -0.847 0.000 1.085 97 E CA 0.455 56.392 56.400 -0.770 0.000 0.638 97 E CB 0.136 29.497 29.700 -0.565 0.000 1.315 97 E HN 0.875 nan 8.360 nan 0.000 0.407 98 A N 2.116 124.717 122.820 -0.365 0.000 2.520 98 A HA 0.467 4.771 4.320 -0.027 0.000 0.235 98 A C 0.720 178.212 177.584 -0.153 0.000 1.065 98 A CA 0.458 52.407 52.037 -0.148 0.000 0.764 98 A CB 0.153 19.154 19.000 0.001 0.000 1.002 98 A HN 0.906 nan 8.150 nan 0.000 0.502 99 S N 1.427 117.063 115.700 -0.108 0.000 2.593 99 S HA 0.275 4.729 4.470 -0.027 0.000 0.269 99 S C 1.096 175.513 174.600 -0.305 0.000 1.334 99 S CA -0.081 58.030 58.200 -0.149 0.000 1.015 99 S CB 0.237 63.394 63.200 -0.072 0.000 0.912 99 S HN 0.502 nan 8.310 nan 0.000 0.541 100 I N 0.992 121.326 120.570 -0.393 0.000 2.315 100 I HA -0.211 3.943 4.170 -0.027 0.000 0.251 100 I C 1.918 177.810 176.117 -0.376 0.000 1.125 100 I CA 1.222 62.139 61.300 -0.639 0.000 1.392 100 I CB -0.583 37.216 38.000 -0.336 0.000 1.065 100 I HN 0.656 nan 8.210 nan 0.000 0.424 101 L N -0.105 121.007 121.223 -0.185 0.000 2.265 101 L HA -0.166 4.158 4.340 -0.027 0.000 0.215 101 L C 2.410 179.256 176.870 -0.040 0.000 1.117 101 L CA 1.148 55.940 54.840 -0.081 0.000 0.782 101 L CB -1.064 40.966 42.059 -0.048 0.000 0.914 101 L HN 0.247 nan 8.230 nan 0.000 0.441 102 T N -2.067 112.454 114.554 -0.055 0.000 2.904 102 T HA -0.114 4.219 4.350 -0.027 0.000 0.267 102 T C 1.676 176.453 174.700 0.128 0.000 1.059 102 T CA 0.814 62.932 62.100 0.030 0.000 1.137 102 T CB -0.279 68.613 68.868 0.040 0.000 0.879 102 T HN 0.480 nan 8.240 nan 0.000 0.467 103 H N 0.638 119.706 119.070 -0.004 0.000 2.353 103 H HA -0.126 4.414 4.556 -0.027 0.000 0.298 103 H C 2.218 177.553 175.328 0.011 0.000 1.103 103 H CA 1.100 57.149 56.048 0.000 0.000 1.293 103 H CB -0.014 29.744 29.762 -0.006 0.000 1.372 103 H HN 0.249 nan 8.280 nan 0.000 0.501 104 D N -0.061 120.423 120.400 0.141 0.000 2.117 104 D HA -0.109 4.514 4.640 -0.027 0.000 0.197 104 D C 2.226 178.572 176.300 0.076 0.000 0.987 104 D CA 1.301 55.352 54.000 0.084 0.000 0.829 104 D CB 0.030 40.862 40.800 0.054 0.000 0.961 104 D HN 0.169 nan 8.370 nan 0.000 0.460 105 S N -0.790 114.955 115.700 0.074 0.000 2.371 105 S HA -0.068 4.385 4.470 -0.027 0.000 0.224 105 S C 2.135 176.795 174.600 0.101 0.000 1.029 105 S CA 0.744 58.988 58.200 0.073 0.000 0.978 105 S CB -0.156 63.073 63.200 0.049 0.000 0.833 105 S HN 0.150 nan 8.310 nan 0.000 0.466 106 S N 1.938 117.696 115.700 0.097 0.000 2.368 106 S HA -0.022 4.432 4.470 -0.027 0.000 0.225 106 S C 1.816 176.493 174.600 0.128 0.000 1.030 106 S CA 0.872 59.141 58.200 0.115 0.000 0.999 106 S CB -0.401 62.847 63.200 0.080 0.000 0.844 106 S HN 0.318 nan 8.310 nan 0.000 0.459 107 I N 1.857 122.475 120.570 0.081 0.000 2.208 107 I HA -0.172 3.981 4.170 -0.027 0.000 0.245 107 I C 2.454 178.610 176.117 0.066 0.000 1.097 107 I CA 1.512 62.843 61.300 0.051 0.000 1.363 107 I CB -1.080 36.939 38.000 0.032 0.000 1.051 107 I HN 0.297 nan 8.210 nan 0.000 0.413 108 R N -0.636 119.916 120.500 0.087 0.000 2.075 108 R HA -0.204 4.120 4.340 -0.027 0.000 0.232 108 R C 2.382 178.748 176.300 0.109 0.000 1.126 108 R CA 1.263 57.414 56.100 0.084 0.000 0.963 108 R CB -0.613 29.736 30.300 0.083 0.000 0.858 108 R HN 0.291 nan 8.270 nan 0.000 0.435 109 Y N 2.073 122.391 120.300 0.030 0.000 2.081 109 Y HA -0.261 4.278 4.550 -0.018 0.000 0.280 109 Y C 1.974 177.900 175.900 0.042 0.000 1.163 109 Y CA 1.635 59.755 58.100 0.032 0.000 1.135 109 Y CB -0.449 38.028 38.460 0.029 0.000 0.970 109 Y HN -0.047 nan 8.280 nan 0.000 0.498 110 L N -0.237 120.993 121.223 0.012 0.000 2.042 110 L HA -0.296 4.027 4.340 -0.027 0.000 0.210 110 L C 2.497 179.349 176.870 -0.029 0.000 1.076 110 L CA 1.895 56.703 54.840 -0.053 0.000 0.749 110 L CB -0.854 41.224 42.059 0.031 0.000 0.893 110 L HN 0.311 nan 8.230 nan 0.000 0.432 111 Q N -0.018 119.789 119.800 0.012 0.000 2.124 111 Q HA -0.216 4.107 4.340 -0.027 0.000 0.202 111 Q C 2.117 178.149 176.000 0.053 0.000 0.977 111 Q CA 1.488 57.335 55.803 0.074 0.000 0.850 111 Q CB -0.080 28.688 28.738 0.050 0.000 0.901 111 Q HN 0.553 nan 8.270 nan 0.000 0.429 112 E N 0.600 120.777 120.200 -0.038 0.000 2.072 112 E HA -0.170 4.164 4.350 -0.027 0.000 0.191 112 E C 2.096 178.620 176.600 -0.127 0.000 0.985 112 E CA 1.350 57.706 56.400 -0.072 0.000 0.801 112 E CB -0.162 29.494 29.700 -0.074 0.000 0.750 112 E HN 0.541 nan 8.360 nan 0.000 0.452 113 I N -1.531 118.904 120.570 -0.224 0.000 2.584 113 I HA -0.109 4.045 4.170 -0.027 0.000 0.255 113 I C 2.456 178.505 176.117 -0.113 0.000 1.145 113 I CA 0.580 61.756 61.300 -0.206 0.000 1.462 113 I CB -0.370 37.440 38.000 -0.318 0.000 1.102 113 I HN -0.009 nan 8.210 nan 0.000 0.433 114 Y N 3.109 123.328 120.300 -0.135 0.000 2.097 114 Y HA -0.289 4.256 4.550 -0.008 0.000 0.282 114 Y C 2.046 177.908 175.900 -0.063 0.000 1.152 114 Y CA 2.290 60.341 58.100 -0.082 0.000 1.136 114 Y CB -1.007 37.414 38.460 -0.066 0.000 0.975 114 Y HN 0.269 nan 8.280 nan 0.000 0.498 115 N N -0.819 117.691 118.700 -0.316 0.000 2.244 115 N HA -0.178 4.545 4.740 -0.027 0.000 0.183 115 N C 2.023 177.374 175.510 -0.265 0.000 1.016 115 N CA 1.023 53.864 53.050 -0.348 0.000 0.866 115 N CB -0.285 38.149 38.487 -0.087 0.000 0.980 115 N HN 0.323 nan 8.380 nan 0.000 0.430 116 S N 0.783 116.370 115.700 -0.189 0.000 2.371 116 S HA -0.019 4.435 4.470 -0.027 0.000 0.224 116 S C 1.616 176.126 174.600 -0.151 0.000 1.029 116 S CA 1.023 59.140 58.200 -0.138 0.000 0.978 116 S CB -0.255 62.882 63.200 -0.106 0.000 0.833 116 S HN 0.303 nan 8.310 nan 0.000 0.466 117 N N 1.128 119.718 118.700 -0.182 0.000 2.120 117 N HA -0.111 4.612 4.740 -0.027 0.000 0.188 117 N C 1.883 177.281 175.510 -0.187 0.000 1.024 117 N CA 1.033 53.989 53.050 -0.156 0.000 0.852 117 N CB -0.263 38.140 38.487 -0.140 0.000 1.003 117 N HN 0.467 nan 8.380 nan 0.000 0.424 118 N N 1.105 119.619 118.700 -0.310 0.000 2.069 118 N HA -0.221 4.503 4.740 -0.027 0.000 0.191 118 N C 1.856 177.266 175.510 -0.167 0.000 1.031 118 N CA 1.282 54.160 53.050 -0.286 0.000 0.852 118 N CB -0.003 38.215 38.487 -0.449 0.000 1.018 118 N HN 0.239 nan 8.380 nan 0.000 0.423 119 Q N 1.564 121.273 119.800 -0.151 0.000 2.050 119 Q HA -0.081 4.242 4.340 -0.027 0.000 0.202 119 Q C 1.696 177.651 176.000 -0.075 0.000 0.980 119 Q CA 1.703 57.448 55.803 -0.096 0.000 0.840 119 Q CB -0.110 28.578 28.738 -0.083 0.000 0.898 119 Q HN 0.226 nan 8.270 nan 0.000 0.424 120 K N -0.206 120.148 120.400 -0.077 0.000 2.152 120 K HA -0.136 4.167 4.320 -0.027 0.000 0.206 120 K C 2.054 178.624 176.600 -0.050 0.000 1.048 120 K CA 1.491 57.745 56.287 -0.056 0.000 0.933 120 K CB -0.215 32.253 32.500 -0.054 0.000 0.721 120 K HN 0.323 nan 8.250 nan 0.000 0.447 121 I N 0.296 120.829 120.570 -0.061 0.000 2.193 121 I HA -0.244 3.910 4.170 -0.027 0.000 0.240 121 I C 2.146 178.239 176.117 -0.040 0.000 1.084 121 I CA 0.883 62.154 61.300 -0.048 0.000 1.365 121 I CB -0.286 37.681 38.000 -0.055 0.000 1.064 121 I HN -0.096 nan 8.210 nan 0.000 0.410 122 V N 1.664 121.549 119.914 -0.047 0.000 2.439 122 V HA -0.313 3.790 4.120 -0.027 0.000 0.253 122 V C 2.083 178.159 176.094 -0.030 0.000 1.074 122 V CA 1.946 64.224 62.300 -0.037 0.000 1.076 122 V CB -0.909 30.890 31.823 -0.041 0.000 0.664 122 V HN 0.479 nan 8.190 nan 0.000 0.461 123 N N -0.425 118.256 118.700 -0.032 0.000 2.207 123 N HA -0.044 4.680 4.740 -0.027 0.000 0.182 123 N C 1.667 177.165 175.510 -0.021 0.000 1.020 123 N CA 0.936 53.971 53.050 -0.025 0.000 0.858 123 N CB -0.329 38.142 38.487 -0.026 0.000 0.991 123 N HN 0.387 nan 8.380 nan 0.000 0.427 124 L N 2.166 123.375 121.223 -0.023 0.000 2.017 124 L HA -0.080 4.243 4.340 -0.027 0.000 0.208 124 L C 1.822 178.683 176.870 -0.015 0.000 1.073 124 L CA 1.749 56.578 54.840 -0.018 0.000 0.745 124 L CB -0.515 41.532 42.059 -0.019 0.000 0.894 124 L HN -0.015 nan 8.230 nan 0.000 0.432 125 K N -0.462 119.928 120.400 -0.017 0.000 2.103 125 K HA -0.219 4.084 4.320 -0.027 0.000 0.207 125 K C 1.975 178.568 176.600 -0.012 0.000 1.048 125 K CA 1.840 58.119 56.287 -0.014 0.000 0.930 125 K CB -0.215 32.277 32.500 -0.014 0.000 0.716 125 K HN 0.498 nan 8.250 nan 0.000 0.444 126 E N 0.872 121.064 120.200 -0.013 0.000 2.051 126 E HA -0.184 4.150 4.350 -0.027 0.000 0.192 126 E C 1.943 178.537 176.600 -0.010 0.000 0.991 126 E CA 1.270 57.663 56.400 -0.012 0.000 0.799 126 E CB 0.071 29.763 29.700 -0.013 0.000 0.748 126 E HN 0.215 nan 8.360 nan 0.000 0.449 127 K N 0.283 120.677 120.400 -0.011 0.000 2.097 127 K HA -0.100 4.204 4.320 -0.027 0.000 0.205 127 K C 2.098 178.693 176.600 -0.008 0.000 1.050 127 K CA 0.865 57.147 56.287 -0.009 0.000 0.938 127 K CB 0.061 32.555 32.500 -0.010 0.000 0.718 127 K HN -0.004 nan 8.250 nan 0.000 0.442 128 V N 1.114 121.023 119.914 -0.009 0.000 2.490 128 V HA -0.235 3.869 4.120 -0.027 0.000 0.250 128 V C 2.254 178.344 176.094 -0.007 0.000 1.061 128 V CA 1.985 64.281 62.300 -0.007 0.000 1.064 128 V CB -0.562 31.257 31.823 -0.007 0.000 0.670 128 V HN 0.337 nan 8.190 nan 0.000 0.461 129 A N -0.845 121.970 122.820 -0.007 0.000 1.929 129 A HA -0.218 4.086 4.320 -0.027 0.000 0.216 129 A C 2.174 179.754 177.584 -0.006 0.000 1.176 129 A CA 1.467 53.500 52.037 -0.006 0.000 0.628 129 A CB -0.361 18.635 19.000 -0.007 0.000 0.816 129 A HN 0.592 nan 8.150 nan 0.000 0.444 130 Q N -1.131 118.666 119.800 -0.006 0.000 2.230 130 Q HA -0.050 4.273 4.340 -0.027 0.000 0.202 130 Q C 1.960 177.956 176.000 -0.006 0.000 0.963 130 Q CA 1.060 56.860 55.803 -0.006 0.000 0.866 130 Q CB -0.201 28.533 28.738 -0.006 0.000 0.931 130 Q HN 0.593 nan 8.270 nan 0.000 0.452 131 L N 1.060 122.279 121.223 -0.006 0.000 2.056 131 L HA -0.159 4.164 4.340 -0.027 0.000 0.207 131 L C 2.085 178.952 176.870 -0.005 0.000 1.078 131 L CA 1.844 56.681 54.840 -0.005 0.000 0.749 131 L CB -0.399 41.657 42.059 -0.005 0.000 0.901 131 L HN 0.162 nan 8.230 nan 0.000 0.433 132 E N -0.386 119.811 120.200 -0.005 0.000 2.070 132 E HA -0.288 4.046 4.350 -0.027 0.000 0.197 132 E C 2.046 178.644 176.600 -0.004 0.000 1.004 132 E CA 1.402 57.800 56.400 -0.004 0.000 0.805 132 E CB -0.239 29.458 29.700 -0.004 0.000 0.744 132 E HN 0.634 nan 8.360 nan 0.000 0.451 133 A N 0.395 123.212 122.820 -0.005 0.000 2.125 133 A HA -0.160 4.143 4.320 -0.027 0.000 0.219 133 A C 1.910 179.492 177.584 -0.005 0.000 1.156 133 A CA 1.025 53.059 52.037 -0.005 0.000 0.671 133 A CB -0.164 18.834 19.000 -0.005 0.000 0.794 133 A HN 0.240 nan 8.150 nan 0.000 0.459 134 Q N -1.420 118.377 119.800 -0.005 0.000 2.424 134 Q HA 0.044 4.368 4.340 -0.027 0.000 0.204 134 Q C 0.789 176.786 176.000 -0.005 0.000 0.933 134 Q CA 0.630 56.430 55.803 -0.005 0.000 0.929 134 Q CB -0.124 28.611 28.738 -0.005 0.000 1.037 134 Q HN 0.671 nan 8.270 nan 0.000 0.511 135 C N 1.331 120.629 119.300 -0.005 0.000 2.638 135 C HA 0.297 4.740 4.460 -0.027 0.000 0.282 135 C C 1.520 176.507 174.990 -0.004 0.000 1.473 135 C CA -0.535 58.480 59.018 -0.004 0.000 1.781 135 C CB -0.145 27.592 27.740 -0.004 0.000 2.780 135 C HN 0.303 nan 8.230 nan 0.000 0.531 136 Q N 0.814 120.611 119.800 -0.004 0.000 2.373 136 Q HA 0.159 4.483 4.340 -0.027 0.000 0.210 136 Q C 0.631 176.628 176.000 -0.005 0.000 0.913 136 Q CA 0.634 56.435 55.803 -0.004 0.000 0.911 136 Q CB 0.340 29.075 28.738 -0.004 0.000 1.040 136 Q HN 0.713 nan 8.270 nan 0.000 0.521 137 E N 2.205 122.402 120.200 -0.005 0.000 2.349 137 E HA 0.272 4.606 4.350 -0.027 0.000 0.265 137 E C -1.987 174.610 176.600 -0.006 0.000 1.064 137 E CA -1.458 54.939 56.400 -0.006 0.000 0.886 137 E CB 0.407 30.102 29.700 -0.007 0.000 1.036 137 E HN 0.063 nan 8.360 nan 0.000 0.413 138 P HA 0.160 nan 4.420 nan 0.000 0.278 138 P C -0.715 176.581 177.300 -0.008 0.000 1.266 138 P CA -0.626 62.470 63.100 -0.006 0.000 0.807 138 P CB 0.517 32.214 31.700 -0.006 0.000 1.094 139 C N 0.770 120.066 119.300 -0.008 0.000 2.634 139 C HA 0.119 4.563 4.460 -0.027 0.000 0.417 139 C C 0.974 175.957 174.990 -0.012 0.000 1.334 139 C CA -0.022 58.990 59.018 -0.009 0.000 1.829 139 C CB -1.220 26.515 27.740 -0.008 0.000 2.665 139 C HN 0.433 nan 8.230 nan 0.000 0.614 140 K N 2.200 122.591 120.400 -0.013 0.000 2.339 140 K HA 0.141 4.445 4.320 -0.027 0.000 0.286 140 K C -0.085 176.503 176.600 -0.020 0.000 1.050 140 K CA 0.331 56.608 56.287 -0.017 0.000 0.956 140 K CB 0.230 32.719 32.500 -0.018 0.000 0.990 140 K HN 0.635 nan 8.250 nan 0.000 0.475 141 D N 2.393 122.779 120.400 -0.024 0.000 2.277 141 D HA 0.028 4.652 4.640 -0.027 0.000 0.249 141 D C 0.661 176.941 176.300 -0.034 0.000 1.134 141 D CA -0.049 53.935 54.000 -0.026 0.000 0.863 141 D CB 1.358 42.142 40.800 -0.027 0.000 1.143 141 D HN 0.714 nan 8.370 nan 0.000 0.458 142 T N 0.562 115.098 114.554 -0.031 0.000 2.737 142 T HA -0.119 4.215 4.350 -0.027 0.000 0.265 142 T C 1.349 176.021 174.700 -0.047 0.000 1.038 142 T CA 0.487 62.567 62.100 -0.034 0.000 1.144 142 T CB -0.310 68.543 68.868 -0.024 0.000 0.866 142 T HN 0.212 nan 8.240 nan 0.000 0.434 143 V N 2.541 122.428 119.914 -0.045 0.000 2.479 143 V HA 0.360 4.464 4.120 -0.027 0.000 0.281 143 V C -0.746 175.294 176.094 -0.089 0.000 1.031 143 V CA -0.367 61.898 62.300 -0.058 0.000 1.038 143 V CB 0.145 31.944 31.823 -0.040 0.000 0.981 143 V HN 0.608 nan 8.190 nan 0.000 0.478 144 Q N 5.587 125.302 119.800 -0.142 0.000 2.423 144 Q HA 0.623 4.947 4.340 -0.027 0.000 0.278 144 Q C -1.211 174.607 176.000 -0.303 0.000 1.097 144 Q CA -0.795 54.890 55.803 -0.197 0.000 0.809 144 Q CB 3.043 31.653 28.738 -0.214 0.000 1.391 144 Q HN 0.781 nan 8.270 nan 0.000 0.428 145 I N 1.759 122.153 120.570 -0.293 0.000 2.354 145 I HA 0.283 4.437 4.170 -0.027 0.000 0.292 145 I C -0.372 175.513 176.117 -0.387 0.000 0.989 145 I CA -0.739 60.351 61.300 -0.350 0.000 1.188 145 I CB 0.920 38.745 38.000 -0.291 0.000 1.342 145 I HN 0.564 nan 8.210 nan 0.000 0.457 146 H N 3.442 122.242 119.070 -0.449 0.000 2.822 146 H HA 0.025 4.565 4.556 -0.027 0.000 0.373 146 H C 0.041 175.251 175.328 -0.196 0.000 1.223 146 H CA 0.215 56.022 56.048 -0.402 0.000 1.436 146 H CB 0.623 29.924 29.762 -0.768 0.000 1.439 146 H HN 0.539 nan 8.280 nan 0.000 0.618 147 D N 0.150 120.573 120.400 0.038 0.000 2.305 147 D HA 0.063 4.687 4.640 -0.027 0.000 0.206 147 D C 0.100 176.471 176.300 0.118 0.000 0.974 147 D CA 0.318 54.361 54.000 0.072 0.000 0.871 147 D CB 0.184 41.012 40.800 0.046 0.000 0.947 147 D HN 0.387 nan 8.370 nan 0.000 0.516 148 I N 1.014 121.683 120.570 0.165 0.000 2.517 148 I HA 0.046 4.200 4.170 -0.027 0.000 0.285 148 I C 0.612 176.868 176.117 0.231 0.000 1.106 148 I CA 0.308 61.720 61.300 0.185 0.000 1.402 148 I CB 0.744 38.867 38.000 0.204 0.000 1.399 148 I HN -0.127 nan 8.210 nan 0.000 0.535 149 T N 4.101 118.734 114.554 0.131 0.000 2.924 149 T HA 0.860 5.194 4.350 -0.027 0.000 0.291 149 T C -0.256 174.462 174.700 0.031 0.000 1.045 149 T CA -0.328 61.834 62.100 0.105 0.000 1.015 149 T CB 1.835 70.760 68.868 0.096 0.000 1.103 149 T HN 0.879 nan 8.240 nan 0.000 0.496 150 G N 1.248 110.046 108.800 -0.004 0.000 2.554 150 G HA2 0.343 4.286 3.960 -0.027 0.000 0.306 150 G HA3 0.343 4.286 3.960 -0.027 0.000 0.306 150 G C -0.152 174.722 174.900 -0.042 0.000 1.320 150 G CA -0.627 44.456 45.100 -0.028 0.000 0.800 150 G HN 0.663 nan 8.290 nan 0.000 0.481 151 K N -0.460 119.923 120.400 -0.029 0.000 2.211 151 K HA 0.144 4.448 4.320 -0.027 0.000 0.203 151 K C 0.198 176.794 176.600 -0.006 0.000 1.050 151 K CA 1.777 58.056 56.287 -0.013 0.000 0.945 151 K CB -0.043 32.466 32.500 0.015 0.000 0.732 151 K HN 0.676 nan 8.250 nan 0.000 0.451 152 D N -3.805 116.587 120.400 -0.013 0.000 2.738 152 D HA 0.074 4.697 4.640 -0.027 0.000 0.308 152 D C 0.192 176.459 176.300 -0.055 0.000 1.311 152 D CA -0.783 53.221 54.000 0.007 0.000 0.799 152 D CB 0.166 41.051 40.800 0.142 0.000 1.332 152 D HN -0.223 nan 8.370 nan 0.000 0.441 153 c N -0.832 117.735 118.600 -0.054 0.000 2.425 153 c HA -0.084 4.469 4.570 -0.027 0.000 0.277 153 c C 2.354 176.336 174.090 -0.180 0.000 1.280 153 c CA 1.415 57.649 56.329 -0.159 0.000 1.744 153 c CB -1.029 41.416 42.510 -0.109 0.000 1.989 153 c HN 0.682 nan 8.230 nan 0.000 0.491 154 Q N 1.558 121.283 119.800 -0.125 0.000 2.079 154 Q HA -0.150 4.174 4.340 -0.027 0.000 0.200 154 Q C 1.762 177.673 176.000 -0.148 0.000 0.974 154 Q CA 2.086 57.787 55.803 -0.170 0.000 0.840 154 Q CB -0.658 27.965 28.738 -0.190 0.000 0.898 154 Q HN 0.611 nan 8.270 nan 0.000 0.430 155 D N -0.352 119.983 120.400 -0.109 0.000 2.104 155 D HA -0.159 4.465 4.640 -0.027 0.000 0.194 155 D C 1.846 178.083 176.300 -0.106 0.000 0.994 155 D CA 1.382 55.328 54.000 -0.091 0.000 0.830 155 D CB -0.225 40.541 40.800 -0.056 0.000 0.959 155 D HN 0.426 nan 8.370 nan 0.000 0.452 156 I N 0.517 121.002 120.570 -0.142 0.000 2.179 156 I HA -0.280 3.873 4.170 -0.027 0.000 0.242 156 I C 2.523 178.533 176.117 -0.179 0.000 1.088 156 I CA 1.183 62.381 61.300 -0.170 0.000 1.357 156 I CB -0.381 37.435 38.000 -0.308 0.000 1.051 156 I HN 0.016 nan 8.210 nan 0.000 0.409 157 A N 0.879 123.568 122.820 -0.219 0.000 1.940 157 A HA -0.214 4.090 4.320 -0.027 0.000 0.219 157 A C 1.930 179.440 177.584 -0.124 0.000 1.176 157 A CA 1.837 53.765 52.037 -0.182 0.000 0.631 157 A CB -0.668 18.217 19.000 -0.191 0.000 0.814 157 A HN 0.442 nan 8.150 nan 0.000 0.446 158 N N -0.039 118.591 118.700 -0.117 0.000 2.453 158 N HA -0.066 4.657 4.740 -0.027 0.000 0.183 158 N C 1.007 176.476 175.510 -0.069 0.000 1.041 158 N CA 0.918 53.913 53.050 -0.091 0.000 0.900 158 N CB -0.159 38.274 38.487 -0.090 0.000 0.961 158 N HN 0.570 nan 8.380 nan 0.000 0.443 159 K N -0.474 119.886 120.400 -0.067 0.000 2.417 159 K HA 0.195 4.498 4.320 -0.027 0.000 0.196 159 K C 0.895 177.477 176.600 -0.031 0.000 1.023 159 K CA 0.297 56.559 56.287 -0.042 0.000 1.122 159 K CB 0.713 33.193 32.500 -0.033 0.000 0.850 159 K HN 0.194 nan 8.250 nan 0.000 0.521 160 G N 1.257 110.032 108.800 -0.041 0.000 2.612 160 G HA2 -0.247 3.697 3.960 -0.027 0.000 0.200 160 G HA3 -0.247 3.697 3.960 -0.027 0.000 0.200 160 G C 0.210 175.093 174.900 -0.029 0.000 1.053 160 G CA -0.359 44.724 45.100 -0.027 0.000 0.707 160 G HN 0.393 nan 8.290 nan 0.000 0.497 161 A N 0.577 123.380 122.820 -0.028 0.000 2.608 161 A HA 0.407 4.711 4.320 -0.027 0.000 0.246 161 A C 1.175 178.723 177.584 -0.060 0.000 0.998 161 A CA 2.180 54.202 52.037 -0.025 0.000 0.796 161 A CB 0.259 19.198 19.000 -0.101 0.000 0.895 161 A HN 0.877 nan 8.150 nan 0.000 0.508 162 K N 0.547 120.928 120.400 -0.032 0.000 2.436 162 K HA 0.089 4.393 4.320 -0.027 0.000 0.198 162 K C 0.681 177.260 176.600 -0.035 0.000 1.174 162 K CA 1.206 57.471 56.287 -0.036 0.000 0.951 162 K CB 0.320 32.811 32.500 -0.015 0.000 1.040 162 K HN 0.906 nan 8.250 nan 0.000 0.536 163 Q N -0.182 119.598 119.800 -0.034 0.000 2.306 163 Q HA 0.561 4.885 4.340 -0.027 0.000 0.265 163 Q C -0.766 175.205 176.000 -0.048 0.000 1.022 163 Q CA -0.876 54.912 55.803 -0.026 0.000 0.853 163 Q CB 1.946 30.693 28.738 0.015 0.000 1.327 163 Q HN -0.157 nan 8.270 nan 0.000 0.449 164 S N 0.482 116.161 115.700 -0.035 0.000 2.579 164 S HA 0.669 5.123 4.470 -0.027 0.000 0.275 164 S C 0.234 174.807 174.600 -0.046 0.000 1.345 164 S CA 0.420 58.558 58.200 -0.103 0.000 1.031 164 S CB 0.726 63.885 63.200 -0.068 0.000 0.892 164 S HN 0.919 nan 8.310 nan 0.000 0.529 165 G N 0.434 109.129 108.800 -0.174 0.000 2.345 165 G HA2 0.225 4.169 3.960 -0.027 0.000 0.285 165 G HA3 0.225 4.169 3.960 -0.027 0.000 0.285 165 G C -1.807 173.114 174.900 0.035 0.000 1.297 165 G CA -1.160 43.964 45.100 0.040 0.000 0.875 165 G HN 0.618 nan 8.290 nan 0.000 0.506 166 L N 0.304 121.555 121.223 0.048 0.000 2.349 166 L HA 0.667 4.991 4.340 -0.027 0.000 0.275 166 L C -0.615 176.149 176.870 -0.176 0.000 1.115 166 L CA -0.404 54.415 54.840 -0.036 0.000 0.820 166 L CB 0.665 42.646 42.059 -0.129 0.000 1.135 166 L HN 0.539 nan 8.230 nan 0.000 0.445 167 Y N 1.393 121.587 120.300 -0.177 0.000 2.615 167 Y HA 0.493 5.027 4.550 -0.027 0.000 0.341 167 Y C -0.625 175.113 175.900 -0.271 0.000 1.089 167 Y CA -0.737 57.264 58.100 -0.165 0.000 1.049 167 Y CB 1.845 40.237 38.460 -0.113 0.000 1.296 167 Y HN 0.201 nan 8.280 nan 0.000 0.470 168 F N 3.233 123.234 119.950 0.085 0.000 2.420 168 F HA 0.633 5.143 4.527 -0.027 0.000 0.342 168 F C 0.144 175.871 175.800 -0.123 0.000 1.113 168 F CA -1.141 56.829 58.000 -0.050 0.000 1.059 168 F CB 0.987 39.960 39.000 -0.046 0.000 1.128 168 F HN 0.269 nan 8.300 nan 0.000 0.475 169 I N 0.224 120.722 120.570 -0.120 0.000 3.067 169 I HA 0.673 4.826 4.170 -0.027 0.000 0.312 169 I C -1.095 174.775 176.117 -0.411 0.000 1.073 169 I CA -1.094 60.058 61.300 -0.246 0.000 1.016 169 I CB 2.489 40.312 38.000 -0.295 0.000 1.227 169 I HN 0.512 nan 8.210 nan 0.000 0.456 170 K N 3.483 123.735 120.400 -0.246 0.000 2.832 170 K HA 0.480 4.783 4.320 -0.027 0.000 0.243 170 K C -2.858 173.721 176.600 -0.035 0.000 1.117 170 K CA -1.278 54.919 56.287 -0.150 0.000 1.068 170 K CB 1.417 33.874 32.500 -0.073 0.000 1.286 170 K HN 0.379 nan 8.250 nan 0.000 0.553 171 P HA -0.041 nan 4.420 nan 0.000 0.269 171 P C 1.005 178.336 177.300 0.052 0.000 1.211 171 P CA -0.136 63.001 63.100 0.061 0.000 0.781 171 P CB 0.672 32.438 31.700 0.109 0.000 0.877 172 L N 1.161 122.408 121.223 0.040 0.000 1.976 172 L HA -0.268 4.056 4.340 -0.027 0.000 0.223 172 L C 1.699 178.589 176.870 0.033 0.000 1.081 172 L CA 1.969 56.827 54.840 0.031 0.000 0.784 172 L CB -0.882 41.193 42.059 0.028 0.000 0.896 172 L HN 0.436 nan 8.230 nan 0.000 0.438 173 K N 0.221 120.640 120.400 0.031 0.000 2.546 173 K HA 0.231 4.534 4.320 -0.027 0.000 0.198 173 K C 0.265 176.897 176.600 0.053 0.000 1.028 173 K CA -0.228 56.080 56.287 0.034 0.000 1.150 173 K CB 0.050 32.563 32.500 0.022 0.000 0.876 173 K HN 0.264 nan 8.250 nan 0.000 0.508 174 A N 1.164 124.029 122.820 0.075 0.000 2.331 174 A HA 0.174 4.478 4.320 -0.027 0.000 0.283 174 A C 0.585 178.221 177.584 0.086 0.000 1.142 174 A CA -0.676 51.427 52.037 0.111 0.000 0.812 174 A CB 0.402 19.528 19.000 0.209 0.000 1.074 174 A HN 0.148 nan 8.150 nan 0.000 0.497 175 N N 0.814 119.561 118.700 0.078 0.000 2.080 175 N HA -0.086 4.637 4.740 -0.027 0.000 0.189 175 N C 0.506 176.050 175.510 0.055 0.000 1.036 175 N CA 1.298 54.381 53.050 0.055 0.000 0.846 175 N CB -0.092 38.422 38.487 0.045 0.000 1.015 175 N HN 0.813 nan 8.380 nan 0.000 0.423 176 Q N -0.237 119.615 119.800 0.086 0.000 2.484 176 Q HA 0.221 4.545 4.340 -0.027 0.000 0.285 176 Q C -0.664 175.424 176.000 0.146 0.000 1.097 176 Q CA -0.781 55.067 55.803 0.075 0.000 0.802 176 Q CB 2.432 31.200 28.738 0.050 0.000 1.444 176 Q HN 0.210 nan 8.270 nan 0.000 0.429 177 Q N 0.854 120.680 119.800 0.042 0.000 2.443 177 Q HA 0.445 4.769 4.340 -0.027 0.000 0.232 177 Q C -0.956 175.146 176.000 0.170 0.000 1.026 177 Q CA -0.122 55.677 55.803 -0.007 0.000 0.924 177 Q CB 0.428 29.071 28.738 -0.157 0.000 1.256 177 Q HN 0.463 nan 8.270 nan 0.000 0.519 178 F N -1.688 118.370 119.950 0.180 0.000 2.631 178 F HA 0.546 5.057 4.527 -0.027 0.000 0.308 178 F C -1.617 174.395 175.800 0.353 0.000 1.097 178 F CA -1.691 56.456 58.000 0.245 0.000 0.952 178 F CB 0.723 39.781 39.000 0.095 0.000 1.307 178 F HN 0.468 nan 8.300 nan 0.000 0.450 179 L N 3.287 124.746 121.223 0.392 0.000 2.417 179 L HA 0.770 5.094 4.340 -0.027 0.000 0.268 179 L C -0.224 176.673 176.870 0.046 0.000 1.158 179 L CA -0.161 54.652 54.840 -0.045 0.000 0.819 179 L CB 1.392 43.296 42.059 -0.259 0.000 1.112 179 L HN 0.840 nan 8.230 nan 0.000 0.458 180 V N 1.521 121.414 119.914 -0.035 0.000 3.226 180 V HA 0.504 4.607 4.120 -0.027 0.000 0.304 180 V C -1.617 174.511 176.094 0.056 0.000 1.336 180 V CA -1.065 61.260 62.300 0.042 0.000 1.066 180 V CB 1.446 33.334 31.823 0.109 0.000 1.087 180 V HN 0.672 nan 8.190 nan 0.000 0.451 181 Y N 0.621 120.908 120.300 -0.021 0.000 2.341 181 Y HA 0.781 5.314 4.550 -0.027 0.000 0.337 181 Y C -0.335 175.622 175.900 0.095 0.000 1.014 181 Y CA -0.592 57.528 58.100 0.034 0.000 1.111 181 Y CB 1.513 39.977 38.460 0.006 0.000 1.194 181 Y HN 0.979 nan 8.280 nan 0.000 0.462 182 c N 6.014 124.314 118.600 -0.500 0.000 2.345 182 c HA 0.340 4.894 4.570 -0.027 0.000 0.323 182 c C -0.378 173.419 174.090 -0.489 0.000 1.276 182 c CA -0.898 55.213 56.329 -0.363 0.000 1.543 182 c CB 0.532 42.772 42.510 -0.451 0.000 2.211 182 c HN 0.860 nan 8.230 nan 0.000 0.493 183 E N 3.562 123.699 120.200 -0.106 0.000 2.081 183 E HA 0.523 4.856 4.350 -0.027 0.000 0.276 183 E C -1.158 175.493 176.600 0.085 0.000 0.950 183 E CA -0.201 56.220 56.400 0.035 0.000 0.776 183 E CB 0.542 30.364 29.700 0.203 0.000 1.094 183 E HN 0.678 nan 8.360 nan 0.000 0.402 184 I N 5.356 125.925 120.570 -0.002 0.000 2.382 184 I HA 0.159 4.313 4.170 -0.027 0.000 0.285 184 I C -0.099 176.035 176.117 0.029 0.000 1.007 184 I CA -0.977 60.318 61.300 -0.008 0.000 1.142 184 I CB 1.150 39.090 38.000 -0.100 0.000 1.289 184 I HN 0.620 nan 8.210 nan 0.000 0.453 185 D N 4.529 124.970 120.400 0.069 0.000 2.447 185 D HA 0.147 4.771 4.640 -0.027 0.000 0.265 185 D C 1.287 177.597 176.300 0.016 0.000 1.250 185 D CA -0.581 53.452 54.000 0.056 0.000 1.046 185 D CB 0.578 41.434 40.800 0.094 0.000 1.095 185 D HN 0.504 nan 8.370 nan 0.000 0.555 186 G N -1.794 107.013 108.800 0.012 0.000 3.210 186 G HA2 0.101 4.045 3.960 -0.027 0.000 0.220 186 G HA3 0.101 4.045 3.960 -0.027 0.000 0.220 186 G C 0.310 175.203 174.900 -0.012 0.000 1.200 186 G CA -0.277 44.822 45.100 -0.002 0.000 0.834 186 G HN 0.309 nan 8.290 nan 0.000 0.524 187 S N -0.472 115.219 115.700 -0.014 0.000 2.749 187 S HA 0.400 4.854 4.470 -0.027 0.000 0.246 187 S C 1.548 176.116 174.600 -0.054 0.000 1.023 187 S CA 0.218 58.400 58.200 -0.030 0.000 1.012 187 S CB 0.681 63.867 63.200 -0.023 0.000 0.942 187 S HN 0.996 nan 8.310 nan 0.000 0.531 188 G N 2.641 111.405 108.800 -0.060 0.000 2.148 188 G HA2 -0.231 3.713 3.960 -0.027 0.000 0.254 188 G HA3 -0.231 3.713 3.960 -0.027 0.000 0.254 188 G C -0.337 174.488 174.900 -0.126 0.000 0.981 188 G CA -0.435 44.613 45.100 -0.087 0.000 0.670 188 G HN 0.474 nan 8.290 nan 0.000 0.528 189 N N 1.045 119.670 118.700 -0.124 0.000 2.408 189 N HA 0.485 5.208 4.740 -0.027 0.000 0.257 189 N C 0.439 175.815 175.510 -0.223 0.000 1.064 189 N CA 0.725 53.642 53.050 -0.221 0.000 0.952 189 N CB 1.477 39.838 38.487 -0.209 0.000 1.093 189 N HN 0.456 nan 8.380 nan 0.000 0.490 190 G N 1.975 110.597 108.800 -0.296 0.000 2.468 190 G HA2 0.353 4.296 3.960 -0.027 0.000 0.320 190 G HA3 0.353 4.296 3.960 -0.027 0.000 0.320 190 G C -0.836 173.930 174.900 -0.224 0.000 1.137 190 G CA -0.569 44.399 45.100 -0.221 0.000 0.984 190 G HN 0.451 nan 8.290 nan 0.000 0.462 191 W N 1.410 122.676 121.300 -0.057 0.000 2.376 191 W HA 0.466 5.110 4.660 -0.027 0.000 0.322 191 W C 0.339 176.869 176.519 0.019 0.000 1.160 191 W CA -0.427 56.919 57.345 0.002 0.000 1.218 191 W CB 1.779 31.242 29.460 0.005 0.000 1.205 191 W HN 0.268 nan 8.180 nan 0.000 0.559 192 T N 3.064 117.818 114.554 0.334 0.000 2.947 192 T HA 0.295 4.629 4.350 -0.027 0.000 0.337 192 T C -0.169 174.722 174.700 0.318 0.000 1.139 192 T CA -0.623 61.635 62.100 0.263 0.000 0.992 192 T CB -0.029 68.970 68.868 0.218 0.000 1.043 192 T HN 0.073 nan 8.240 nan 0.000 0.498 193 V N 4.728 124.841 119.914 0.331 0.000 2.655 193 V HA 0.192 4.296 4.120 -0.027 0.000 0.300 193 V C 0.805 177.116 176.094 0.361 0.000 1.044 193 V CA 0.148 62.607 62.300 0.264 0.000 1.095 193 V CB -0.056 31.979 31.823 0.353 0.000 0.952 193 V HN 0.943 nan 8.190 nan 0.000 0.485 194 F N 0.660 120.652 119.950 0.068 0.000 2.817 194 F HA 0.489 4.999 4.527 -0.027 0.000 0.333 194 F C 0.236 175.808 175.800 -0.379 0.000 1.085 194 F CA -0.228 57.739 58.000 -0.056 0.000 1.170 194 F CB 0.341 39.223 39.000 -0.196 0.000 1.066 194 F HN 0.439 nan 8.300 nan 0.000 0.564 195 Q N 2.050 121.544 119.800 -0.510 0.000 2.309 195 Q HA 0.480 4.804 4.340 -0.027 0.000 0.273 195 Q C -2.019 173.612 176.000 -0.615 0.000 1.040 195 Q CA -0.391 55.149 55.803 -0.438 0.000 0.834 195 Q CB 2.813 31.635 28.738 0.139 0.000 1.345 195 Q HN 0.315 nan 8.270 nan 0.000 0.414 196 K N 2.363 122.371 120.400 -0.654 0.000 2.535 196 K HA 0.560 4.864 4.320 -0.027 0.000 0.251 196 K C -1.628 174.853 176.600 -0.198 0.000 0.942 196 K CA -0.426 55.595 56.287 -0.444 0.000 0.798 196 K CB 1.220 33.415 32.500 -0.509 0.000 1.267 196 K HN 0.479 nan 8.250 nan 0.000 0.434 197 R N 3.776 124.180 120.500 -0.160 0.000 2.744 197 R HA 0.573 4.897 4.340 -0.027 0.000 0.279 197 R C -0.404 175.868 176.300 -0.046 0.000 0.977 197 R CA -0.828 55.219 56.100 -0.087 0.000 0.906 197 R CB 1.200 31.423 30.300 -0.129 0.000 1.197 197 R HN 0.664 nan 8.270 nan 0.000 0.463 198 L N -1.912 119.297 121.223 -0.024 0.000 4.914 198 L HA 0.325 4.649 4.340 -0.027 0.000 0.494 198 L C -0.024 176.772 176.870 -0.122 0.000 0.929 198 L CA 0.205 55.019 54.840 -0.045 0.000 1.912 198 L CB -0.041 41.970 42.059 -0.081 0.000 1.710 198 L HN 0.587 nan 8.230 nan 0.000 0.601 199 D N -1.189 118.960 120.400 -0.418 0.000 2.411 199 D HA 0.291 4.915 4.640 -0.027 0.000 0.374 199 D C 1.322 177.003 176.300 -1.032 0.000 1.187 199 D CA 0.549 54.228 54.000 -0.535 0.000 0.928 199 D CB -0.146 40.525 40.800 -0.214 0.000 1.402 199 D HN 0.517 nan 8.370 nan 0.000 0.478 200 G N 0.835 108.796 108.800 -1.398 0.000 2.198 200 G HA2 -0.323 3.620 3.960 -0.027 0.000 0.260 200 G HA3 -0.323 3.620 3.960 -0.027 0.000 0.260 200 G C 1.080 175.809 174.900 -0.285 0.000 1.025 200 G CA 1.098 45.663 45.100 -0.891 0.000 0.769 200 G HN 0.895 nan 8.290 nan 0.000 0.507 201 S N -2.215 113.374 115.700 -0.185 0.000 2.425 201 S HA 0.366 4.819 4.470 -0.027 0.000 0.225 201 S C 0.972 175.588 174.600 0.026 0.000 1.024 201 S CA 0.834 58.998 58.200 -0.060 0.000 0.951 201 S CB 0.582 63.754 63.200 -0.047 0.000 0.796 201 S HN 0.805 nan 8.310 nan 0.000 0.498 202 V N 3.255 123.233 119.914 0.107 0.000 2.439 202 V HA 0.366 4.470 4.120 -0.027 0.000 0.282 202 V C -0.398 175.816 176.094 0.199 0.000 1.039 202 V CA -0.817 61.581 62.300 0.163 0.000 0.913 202 V CB 1.311 33.281 31.823 0.246 0.000 0.983 202 V HN 0.336 nan 8.190 nan 0.000 0.460 203 D N 3.341 123.771 120.400 0.050 0.000 2.325 203 D HA 0.174 4.797 4.640 -0.027 0.000 0.251 203 D C 0.206 176.457 176.300 -0.082 0.000 1.196 203 D CA -0.092 53.929 54.000 0.035 0.000 0.866 203 D CB 0.676 41.452 40.800 -0.040 0.000 1.101 203 D HN 0.365 nan 8.370 nan 0.000 0.476 204 F N 2.334 122.288 119.950 0.006 0.000 2.731 204 F HA 0.134 4.645 4.527 -0.027 0.000 0.304 204 F C 1.555 177.391 175.800 0.060 0.000 1.133 204 F CA 0.004 58.039 58.000 0.058 0.000 1.380 204 F CB -0.013 39.100 39.000 0.189 0.000 1.079 204 F HN 0.269 nan 8.300 nan 0.000 0.550 205 K N 1.719 122.169 120.400 0.083 0.000 2.333 205 K HA 0.115 4.419 4.320 -0.027 0.000 0.241 205 K C -0.213 176.446 176.600 0.097 0.000 1.193 205 K CA -0.138 56.235 56.287 0.143 0.000 1.142 205 K CB -0.178 32.372 32.500 0.084 0.000 1.731 205 K HN -0.187 nan 8.250 nan 0.000 0.344 206 K N 1.300 121.774 120.400 0.123 0.000 2.211 206 K HA 0.221 4.525 4.320 -0.027 0.000 0.237 206 K C 0.102 176.921 176.600 0.365 0.000 1.002 206 K CA -0.845 55.448 56.287 0.010 0.000 0.885 206 K CB 1.042 33.125 32.500 -0.695 0.000 1.136 206 K HN 0.569 nan 8.250 nan 0.000 0.448 207 N N -1.119 117.727 118.700 0.242 0.000 2.443 207 N HA 0.053 4.776 4.740 -0.027 0.000 0.294 207 N C 1.030 176.681 175.510 0.235 0.000 1.289 207 N CA -0.406 52.707 53.050 0.106 0.000 0.966 207 N CB 0.025 38.517 38.487 0.008 0.000 1.122 207 N HN 0.667 nan 8.380 nan 0.000 0.569 208 W N -0.064 121.197 121.300 -0.066 0.000 2.380 208 W HA -0.059 4.585 4.660 -0.027 0.000 0.317 208 W C 1.574 178.152 176.519 0.099 0.000 1.196 208 W CA 1.022 58.391 57.345 0.040 0.000 1.307 208 W CB -0.309 29.127 29.460 -0.041 0.000 1.157 208 W HN 0.410 nan 8.180 nan 0.000 0.483 209 I N 1.054 121.720 120.570 0.160 0.000 2.208 209 I HA -0.399 3.755 4.170 -0.027 0.000 0.245 209 I C 2.653 178.770 176.117 0.000 0.000 1.097 209 I CA 1.662 62.991 61.300 0.049 0.000 1.363 209 I CB -0.767 37.294 38.000 0.101 0.000 1.051 209 I HN 0.126 nan 8.210 nan 0.000 0.413 210 Q N -0.262 119.563 119.800 0.041 0.000 2.061 210 Q HA -0.238 4.086 4.340 -0.027 0.000 0.204 210 Q C 2.164 178.217 176.000 0.089 0.000 0.984 210 Q CA 1.824 57.650 55.803 0.039 0.000 0.846 210 Q CB -0.257 28.441 28.738 -0.067 0.000 0.902 210 Q HN 0.510 nan 8.270 nan 0.000 0.421 211 Y N 0.778 121.094 120.300 0.027 0.000 2.509 211 Y HA -0.130 4.404 4.550 -0.027 0.000 0.293 211 Y C 2.288 178.021 175.900 -0.279 0.000 1.133 211 Y CA 1.018 59.068 58.100 -0.083 0.000 1.283 211 Y CB 0.124 38.408 38.460 -0.292 0.000 1.001 211 Y HN 0.012 nan 8.280 nan 0.000 0.555 212 K N 0.033 120.274 120.400 -0.265 0.000 2.067 212 K HA -0.103 4.200 4.320 -0.027 0.000 0.203 212 K C 1.449 177.903 176.600 -0.242 0.000 1.048 212 K CA 1.268 57.314 56.287 -0.401 0.000 0.954 212 K CB 0.187 32.478 32.500 -0.348 0.000 0.737 212 K HN 0.086 nan 8.250 nan 0.000 0.444 213 E N 0.162 120.288 120.200 -0.124 0.000 2.318 213 E HA 0.100 4.434 4.350 -0.027 0.000 0.193 213 E C 0.676 177.216 176.600 -0.099 0.000 0.998 213 E CA 0.754 57.092 56.400 -0.103 0.000 0.859 213 E CB 0.476 30.148 29.700 -0.046 0.000 0.812 213 E HN 0.524 nan 8.360 nan 0.000 0.492 214 G N 1.101 109.884 108.800 -0.029 0.000 2.662 214 G HA2 -0.003 3.941 3.960 -0.027 0.000 0.686 214 G HA3 -0.003 3.941 3.960 -0.027 0.000 0.686 214 G C -0.564 174.347 174.900 0.018 0.000 1.271 214 G CA -0.452 44.611 45.100 -0.061 0.000 0.816 214 G HN 0.173 nan 8.290 nan 0.000 0.608 215 F N -1.755 118.166 119.950 -0.048 0.000 2.779 215 F HA 0.921 5.432 4.527 -0.027 0.000 0.316 215 F C 0.732 176.485 175.800 -0.078 0.000 1.164 215 F CA -0.004 57.921 58.000 -0.126 0.000 0.924 215 F CB 0.956 39.826 39.000 -0.217 0.000 1.348 215 F HN 2.553 nan 8.300 nan 0.000 0.467 216 G N 0.706 109.587 108.800 0.134 0.000 2.548 216 G HA2 0.238 4.182 3.960 -0.027 0.000 0.208 216 G HA3 0.238 4.182 3.960 -0.027 0.000 0.208 216 G C -2.070 172.755 174.900 -0.125 0.000 1.308 216 G CA -0.466 44.714 45.100 0.133 0.000 0.924 216 G HN 1.310 nan 8.290 nan 0.000 0.540 217 H N -1.294 117.823 119.070 0.079 0.000 2.717 217 H HA 0.699 5.238 4.556 -0.027 0.000 0.366 217 H C 0.032 175.281 175.328 -0.131 0.000 1.132 217 H CA -0.655 55.381 56.048 -0.020 0.000 1.180 217 H CB 1.590 31.353 29.762 0.001 0.000 1.678 217 H HN 0.541 nan 8.280 nan 0.000 0.537 218 L N 2.207 123.360 121.223 -0.117 0.000 2.289 218 L HA 0.524 4.848 4.340 -0.027 0.000 0.285 218 L C -0.184 176.645 176.870 -0.068 0.000 1.049 218 L CA -0.561 54.128 54.840 -0.251 0.000 0.804 218 L CB 1.161 43.049 42.059 -0.284 0.000 1.195 218 L HN 0.678 nan 8.230 nan 0.000 0.428 219 S N 1.268 116.941 115.700 -0.046 0.000 2.526 219 S HA 0.526 4.979 4.470 -0.027 0.000 0.293 219 S C -2.357 172.310 174.600 0.112 0.000 1.092 219 S CA -1.430 56.779 58.200 0.015 0.000 0.980 219 S CB 2.195 65.395 63.200 0.001 0.000 1.048 219 S HN 0.294 nan 8.310 nan 0.000 0.483 220 P HA -0.064 nan 4.420 nan 0.000 0.218 220 P C 1.484 178.941 177.300 0.263 0.000 1.149 220 P CA 1.446 64.655 63.100 0.181 0.000 0.817 220 P CB -0.238 31.502 31.700 0.067 0.000 0.785 221 T N -4.895 109.752 114.554 0.154 0.000 3.148 221 T HA 0.239 4.573 4.350 -0.027 0.000 0.253 221 T C 1.306 176.066 174.700 0.101 0.000 1.134 221 T CA 0.286 62.463 62.100 0.128 0.000 1.051 221 T CB -1.332 67.570 68.868 0.056 0.000 0.959 221 T HN 0.237 nan 8.240 nan 0.000 0.525 222 G N 2.042 110.855 108.800 0.023 0.000 2.350 222 G HA2 -0.224 3.719 3.960 -0.027 0.000 0.298 222 G HA3 -0.224 3.719 3.960 -0.027 0.000 0.298 222 G C 0.392 175.188 174.900 -0.173 0.000 1.037 222 G CA 0.505 45.381 45.100 -0.373 0.000 1.074 222 G HN 1.232 nan 8.290 nan 0.000 0.511 223 T N -2.920 111.581 114.554 -0.088 0.000 3.393 223 T HA 0.559 4.893 4.350 -0.027 0.000 0.298 223 T C 0.443 175.132 174.700 -0.018 0.000 1.004 223 T CA 0.718 62.789 62.100 -0.048 0.000 0.956 223 T CB 0.623 69.475 68.868 -0.028 0.000 1.182 223 T HN 1.380 nan 8.240 nan 0.000 0.497 224 T N -1.332 113.234 114.554 0.019 0.000 2.907 224 T HA 0.646 4.980 4.350 -0.027 0.000 0.292 224 T C -0.757 174.066 174.700 0.206 0.000 1.043 224 T CA -0.879 61.276 62.100 0.092 0.000 1.003 224 T CB 2.293 71.227 68.868 0.110 0.000 1.084 224 T HN 0.245 nan 8.240 nan 0.000 0.483 225 E N 0.983 121.310 120.200 0.212 0.000 2.319 225 E HA 0.641 4.975 4.350 -0.027 0.000 0.268 225 E C -0.761 176.096 176.600 0.428 0.000 1.050 225 E CA -0.646 55.912 56.400 0.263 0.000 0.878 225 E CB 1.002 30.871 29.700 0.282 0.000 1.066 225 E HN 0.692 nan 8.360 nan 0.000 0.406 226 F N -1.320 118.767 119.950 0.228 0.000 2.878 226 F HA 0.419 4.930 4.527 -0.027 0.000 0.322 226 F C -2.240 173.596 175.800 0.060 0.000 1.154 226 F CA -1.268 56.749 58.000 0.029 0.000 0.896 226 F CB 1.098 40.070 39.000 -0.047 0.000 1.313 226 F HN 0.538 nan 8.300 nan 0.000 0.451 227 W N 4.825 125.901 121.300 -0.372 0.000 2.587 227 W HA 0.384 5.027 4.660 -0.027 0.000 0.324 227 W C -0.300 176.131 176.519 -0.145 0.000 1.008 227 W CA -0.912 56.194 57.345 -0.399 0.000 1.265 227 W CB 2.027 30.853 29.460 -1.058 0.000 1.328 227 W HN 0.891 nan 8.180 nan 0.000 0.432 228 L N 5.379 126.400 121.223 -0.336 0.000 2.081 228 L HA 0.108 4.432 4.340 -0.027 0.000 0.212 228 L C 0.837 177.444 176.870 -0.438 0.000 1.080 228 L CA 2.902 57.605 54.840 -0.228 0.000 0.754 228 L CB -0.767 41.241 42.059 -0.086 0.000 0.893 228 L HN 0.680 nan 8.230 nan 0.000 0.433 229 G N -1.565 106.771 108.800 -0.775 0.000 3.187 229 G HA2 -0.183 3.761 3.960 -0.027 0.000 0.682 229 G HA3 -0.183 3.761 3.960 -0.027 0.000 0.682 229 G C 0.140 174.716 174.900 -0.539 0.000 1.266 229 G CA -0.035 44.798 45.100 -0.445 0.000 0.902 229 G HN 0.304 nan 8.290 nan 0.000 0.589 230 N N 0.085 118.473 118.700 -0.520 0.000 2.094 230 N HA -0.196 4.528 4.740 -0.027 0.000 0.191 230 N C 1.998 177.005 175.510 -0.838 0.000 1.023 230 N CA 1.621 54.132 53.050 -0.898 0.000 0.857 230 N CB 0.031 37.497 38.487 -1.703 0.000 1.013 230 N HN 0.648 nan 8.380 nan 0.000 0.426 231 E N 1.634 121.446 120.200 -0.647 0.000 2.031 231 E HA -0.159 4.175 4.350 -0.027 0.000 0.193 231 E C 1.579 178.059 176.600 -0.200 0.000 0.994 231 E CA 1.523 57.808 56.400 -0.192 0.000 0.800 231 E CB 0.077 29.721 29.700 -0.093 0.000 0.752 231 E HN 0.206 nan 8.360 nan 0.000 0.447 232 K N -0.039 120.112 120.400 -0.416 0.000 2.032 232 K HA -0.137 4.166 4.320 -0.027 0.000 0.209 232 K C 2.292 178.724 176.600 -0.280 0.000 1.048 232 K CA 1.782 57.739 56.287 -0.550 0.000 0.927 232 K CB -0.365 31.592 32.500 -0.905 0.000 0.712 232 K HN 0.210 nan 8.250 nan 0.000 0.441 233 I N 0.400 120.770 120.570 -0.333 0.000 2.264 233 I HA -0.312 3.842 4.170 -0.027 0.000 0.248 233 I C 2.588 178.608 176.117 -0.161 0.000 1.111 233 I CA 1.484 62.597 61.300 -0.310 0.000 1.382 233 I CB -0.390 37.280 38.000 -0.550 0.000 1.060 233 I HN 0.285 nan 8.210 nan 0.000 0.418 234 H N 1.367 120.326 119.070 -0.185 0.000 2.321 234 H HA -0.120 4.420 4.556 -0.027 0.000 0.300 234 H C 2.086 177.382 175.328 -0.052 0.000 1.087 234 H CA 1.740 57.747 56.048 -0.068 0.000 1.319 234 H CB -0.264 29.542 29.762 0.073 0.000 1.379 234 H HN 0.195 nan 8.280 nan 0.000 0.501 235 L N -0.266 120.805 121.223 -0.254 0.000 2.046 235 L HA -0.140 4.184 4.340 -0.027 0.000 0.208 235 L C 2.547 179.330 176.870 -0.145 0.000 1.077 235 L CA 1.358 56.061 54.840 -0.228 0.000 0.747 235 L CB -0.361 41.679 42.059 -0.032 0.000 0.896 235 L HN 0.340 nan 8.230 nan 0.000 0.432 236 I N -0.435 120.071 120.570 -0.106 0.000 2.252 236 I HA -0.237 3.917 4.170 -0.027 0.000 0.245 236 I C 2.550 178.408 176.117 -0.432 0.000 1.102 236 I CA 1.587 62.793 61.300 -0.157 0.000 1.385 236 I CB -0.291 37.635 38.000 -0.124 0.000 1.064 236 I HN 0.312 nan 8.210 nan 0.000 0.414 237 S N -0.792 114.665 115.700 -0.404 0.000 2.603 237 S HA -0.021 4.433 4.470 -0.027 0.000 0.220 237 S C 1.255 175.784 174.600 -0.119 0.000 0.967 237 S CA 0.578 58.549 58.200 -0.382 0.000 0.920 237 S CB -0.614 62.473 63.200 -0.188 0.000 0.773 237 S HN 0.517 nan 8.310 nan 0.000 0.529 238 T N -0.726 113.737 114.554 -0.152 0.000 3.374 238 T HA 0.385 4.719 4.350 -0.027 0.000 0.267 238 T C -0.294 174.381 174.700 -0.042 0.000 0.996 238 T CA -0.689 61.357 62.100 -0.091 0.000 0.977 238 T CB -0.099 68.661 68.868 -0.180 0.000 1.149 238 T HN 0.318 nan 8.240 nan 0.000 0.517 239 Q N 1.279 121.105 119.800 0.044 0.000 2.259 239 Q HA 0.467 4.790 4.340 -0.027 0.000 0.246 239 Q C -0.121 175.922 176.000 0.073 0.000 0.920 239 Q CA -0.603 55.238 55.803 0.063 0.000 0.895 239 Q CB 1.085 29.894 28.738 0.119 0.000 1.220 239 Q HN 0.353 nan 8.270 nan 0.000 0.439 240 S N 1.527 117.256 115.700 0.048 0.000 2.626 240 S HA 0.020 4.474 4.470 -0.027 0.000 0.303 240 S C 0.956 175.584 174.600 0.047 0.000 1.256 240 S CA 0.574 58.800 58.200 0.042 0.000 1.069 240 S CB 0.214 63.432 63.200 0.030 0.000 0.807 240 S HN 0.847 nan 8.310 nan 0.000 0.500 241 A N 3.139 125.987 122.820 0.047 0.000 3.790 241 A HA -0.238 4.066 4.320 -0.027 0.000 0.269 241 A C 0.482 178.093 177.584 0.045 0.000 1.009 241 A CA 1.323 53.386 52.037 0.043 0.000 1.029 241 A CB -2.155 16.862 19.000 0.028 0.000 1.060 241 A HN 0.759 nan 8.150 nan 0.000 0.818 242 I N 1.976 122.582 120.570 0.061 0.000 2.281 242 I HA 0.269 4.422 4.170 -0.027 0.000 0.293 242 I C -2.011 174.156 176.117 0.083 0.000 1.085 242 I CA -1.785 59.532 61.300 0.028 0.000 1.257 242 I CB 0.853 38.867 38.000 0.024 0.000 1.430 242 I HN 0.139 nan 8.210 nan 0.000 0.489 243 P HA 0.216 nan 4.420 nan 0.000 0.287 243 P C -1.227 176.147 177.300 0.124 0.000 1.281 243 P CA -0.064 63.117 63.100 0.135 0.000 0.781 243 P CB 0.787 32.560 31.700 0.121 0.000 0.903 244 Y N 1.716 122.112 120.300 0.161 0.000 2.480 244 Y HA 0.624 5.157 4.550 -0.027 0.000 0.323 244 Y C 0.808 176.868 175.900 0.267 0.000 1.267 244 Y CA -0.351 57.880 58.100 0.220 0.000 1.336 244 Y CB 1.355 39.972 38.460 0.262 0.000 1.361 244 Y HN 0.468 nan 8.280 nan 0.000 0.518 245 A N 1.205 124.319 122.820 0.490 0.000 2.449 245 A HA 0.664 4.967 4.320 -0.027 0.000 0.302 245 A C -2.164 175.636 177.584 0.360 0.000 1.048 245 A CA -0.639 51.642 52.037 0.406 0.000 0.708 245 A CB 1.315 20.580 19.000 0.441 0.000 1.274 245 A HN 0.626 nan 8.150 nan 0.000 0.410 246 L N 1.414 122.783 121.223 0.244 0.000 2.307 246 L HA 0.814 5.138 4.340 -0.027 0.000 0.284 246 L C -0.016 176.928 176.870 0.125 0.000 1.023 246 L CA -0.283 54.567 54.840 0.016 0.000 0.810 246 L CB 1.364 43.179 42.059 -0.407 0.000 1.231 246 L HN 0.764 nan 8.230 nan 0.000 0.423 247 R N 4.078 124.589 120.500 0.018 0.000 2.437 247 R HA 0.761 5.084 4.340 -0.027 0.000 0.310 247 R C -1.854 174.288 176.300 -0.264 0.000 0.955 247 R CA -0.640 55.383 56.100 -0.129 0.000 0.851 247 R CB 1.687 31.782 30.300 -0.342 0.000 1.161 247 R HN 0.595 nan 8.270 nan 0.000 0.446 248 V N 3.689 123.441 119.914 -0.269 0.000 2.547 248 V HA 0.400 4.504 4.120 -0.027 0.000 0.299 248 V C -0.393 175.420 176.094 -0.468 0.000 1.040 248 V CA -0.612 61.451 62.300 -0.396 0.000 0.913 248 V CB 1.817 33.328 31.823 -0.520 0.000 0.992 248 V HN 0.823 nan 8.190 nan 0.000 0.449 249 E N 4.197 124.116 120.200 -0.469 0.000 2.241 249 E HA 0.539 4.873 4.350 -0.027 0.000 0.263 249 E C -1.609 174.726 176.600 -0.443 0.000 0.882 249 E CA -0.695 55.435 56.400 -0.450 0.000 0.769 249 E CB 2.048 31.520 29.700 -0.380 0.000 1.185 249 E HN 0.304 nan 8.360 nan 0.000 0.415 250 L N 1.599 122.518 121.223 -0.507 0.000 2.303 250 L HA 0.599 4.923 4.340 -0.027 0.000 0.266 250 L C -0.123 176.581 176.870 -0.277 0.000 1.011 250 L CA -0.623 53.980 54.840 -0.395 0.000 0.818 250 L CB 1.296 43.088 42.059 -0.445 0.000 1.326 250 L HN 0.664 nan 8.230 nan 0.000 0.435 251 E N 0.324 120.478 120.200 -0.076 0.000 2.307 251 E HA 0.275 4.609 4.350 -0.027 0.000 0.280 251 E C -1.520 175.134 176.600 0.090 0.000 0.900 251 E CA -0.501 55.915 56.400 0.026 0.000 0.790 251 E CB 1.899 31.542 29.700 -0.094 0.000 1.261 251 E HN 0.758 nan 8.360 nan 0.000 0.405 252 D N 1.885 122.465 120.400 0.300 0.000 2.398 252 D HA 0.091 4.714 4.640 -0.027 0.000 0.264 252 D C 0.414 176.766 176.300 0.087 0.000 1.263 252 D CA -0.189 53.996 54.000 0.308 0.000 1.037 252 D CB 0.294 41.349 40.800 0.425 0.000 1.101 252 D HN 0.485 nan 8.370 nan 0.000 0.551 253 W N -1.353 120.085 121.300 0.230 0.000 3.290 253 W HA 0.275 4.918 4.660 -0.027 0.000 0.287 253 W C 1.063 177.653 176.519 0.119 0.000 1.288 253 W CA -0.382 57.048 57.345 0.143 0.000 1.725 253 W CB -0.336 29.201 29.460 0.129 0.000 1.103 253 W HN 0.242 nan 8.180 nan 0.000 0.670 254 N N -0.366 118.508 118.700 0.290 0.000 2.325 254 N HA 0.110 4.834 4.740 -0.027 0.000 0.182 254 N C 1.665 177.250 175.510 0.124 0.000 1.088 254 N CA 1.206 54.361 53.050 0.175 0.000 0.879 254 N CB 0.680 39.237 38.487 0.117 0.000 0.983 254 N HN 0.224 nan 8.380 nan 0.000 0.471 255 G N 1.049 109.921 108.800 0.120 0.000 2.184 255 G HA2 -0.223 3.721 3.960 -0.027 0.000 0.206 255 G HA3 -0.223 3.721 3.960 -0.027 0.000 0.206 255 G C 0.035 174.990 174.900 0.093 0.000 0.995 255 G CA -0.511 44.638 45.100 0.081 0.000 0.651 255 G HN 0.244 nan 8.290 nan 0.000 0.511 256 R N 0.900 121.489 120.500 0.148 0.000 2.531 256 R HA 0.602 4.925 4.340 -0.027 0.000 0.273 256 R C 0.304 176.755 176.300 0.252 0.000 1.070 256 R CA 0.550 56.773 56.100 0.206 0.000 1.112 256 R CB 0.879 31.341 30.300 0.271 0.000 1.049 256 R HN 0.427 nan 8.270 nan 0.000 0.508 257 T N -2.005 112.640 114.554 0.152 0.000 2.903 257 T HA 0.603 4.937 4.350 -0.027 0.000 0.299 257 T C -0.529 174.037 174.700 -0.223 0.000 1.093 257 T CA -0.884 61.190 62.100 -0.042 0.000 1.002 257 T CB 1.897 70.709 68.868 -0.094 0.000 1.127 257 T HN 0.657 nan 8.240 nan 0.000 0.488 258 S N 0.481 115.834 115.700 -0.579 0.000 2.579 258 S HA 0.889 5.343 4.470 -0.027 0.000 0.272 258 S C -0.456 173.769 174.600 -0.624 0.000 1.141 258 S CA -0.548 57.226 58.200 -0.710 0.000 0.843 258 S CB 1.597 63.923 63.200 -1.457 0.000 1.122 258 S HN 1.523 nan 8.310 nan 0.000 0.468 259 T N -2.084 112.192 114.554 -0.463 0.000 2.887 259 T HA 0.899 5.233 4.350 -0.027 0.000 0.292 259 T C -0.846 173.688 174.700 -0.276 0.000 1.087 259 T CA -0.658 61.209 62.100 -0.388 0.000 1.009 259 T CB 1.477 70.168 68.868 -0.296 0.000 1.203 259 T HN 1.962 nan 8.240 nan 0.000 0.518 260 A N 1.534 124.220 122.820 -0.223 0.000 2.456 260 A HA 0.673 4.977 4.320 -0.027 0.000 0.288 260 A C -1.601 175.919 177.584 -0.107 0.000 1.042 260 A CA -0.788 51.237 52.037 -0.020 0.000 0.738 260 A CB 1.267 20.384 19.000 0.194 0.000 1.266 260 A HN 0.803 nan 8.150 nan 0.000 0.407 261 D N 0.365 120.559 120.400 -0.343 0.000 2.228 261 D HA 0.694 5.317 4.640 -0.027 0.000 0.247 261 D C -1.371 174.573 176.300 -0.593 0.000 0.995 261 D CA 0.493 54.313 54.000 -0.300 0.000 0.903 261 D CB 1.107 41.767 40.800 -0.235 0.000 1.205 261 D HN 0.403 nan 8.370 nan 0.000 0.459 262 Y N 0.095 120.364 120.300 -0.051 0.000 2.361 262 Y HA 0.537 5.071 4.550 -0.027 0.000 0.328 262 Y C -0.008 175.835 175.900 -0.096 0.000 1.044 262 Y CA -1.237 56.813 58.100 -0.084 0.000 1.085 262 Y CB 1.646 40.085 38.460 -0.034 0.000 1.194 262 Y HN 0.419 nan 8.280 nan 0.000 0.438 263 A N 2.897 125.531 122.820 -0.311 0.000 2.371 263 A HA 0.582 4.886 4.320 -0.027 0.000 0.257 263 A C 0.372 177.779 177.584 -0.295 0.000 1.089 263 A CA -0.446 51.213 52.037 -0.630 0.000 0.794 263 A CB 0.076 18.179 19.000 -1.496 0.000 1.029 263 A HN 0.942 nan 8.150 nan 0.000 0.488 264 M N 0.301 119.738 119.600 -0.271 0.000 2.302 264 M HA -0.168 4.296 4.480 -0.027 0.000 0.200 264 M C -0.203 176.192 176.300 0.158 0.000 0.366 264 M CA 0.377 55.665 55.300 -0.021 0.000 0.440 264 M CB -2.280 30.292 32.600 -0.048 0.000 1.475 264 M HN 0.700 nan 8.290 nan 0.000 0.905 265 F N 1.274 121.302 119.950 0.130 0.000 2.602 265 F HA 0.398 4.908 4.527 -0.027 0.000 0.367 265 F C 0.654 176.524 175.800 0.118 0.000 1.126 265 F CA 0.698 58.799 58.000 0.169 0.000 1.321 265 F CB 0.381 39.511 39.000 0.217 0.000 1.094 265 F HN 0.236 nan 8.300 nan 0.000 0.594 266 K N 4.017 123.884 120.400 -0.889 0.000 2.572 266 K HA 0.584 4.888 4.320 -0.027 0.000 0.263 266 K C -2.232 173.941 176.600 -0.712 0.000 0.932 266 K CA -0.799 55.113 56.287 -0.626 0.000 0.838 266 K CB 1.943 34.309 32.500 -0.222 0.000 1.366 266 K HN 0.462 nan 8.250 nan 0.000 0.425 267 V N 2.619 122.294 119.914 -0.398 0.000 2.483 267 V HA 0.486 4.590 4.120 -0.027 0.000 0.297 267 V C 0.627 176.810 176.094 0.148 0.000 1.027 267 V CA -0.586 61.634 62.300 -0.134 0.000 0.855 267 V CB 1.469 33.268 31.823 -0.040 0.000 0.995 267 V HN 0.935 nan 8.190 nan 0.000 0.424 268 G N 6.000 114.859 108.800 0.098 0.000 2.683 268 G HA2 0.436 4.380 3.960 -0.027 0.000 0.260 268 G HA3 0.436 4.380 3.960 -0.027 0.000 0.260 268 G C -2.439 172.278 174.900 -0.305 0.000 1.238 268 G CA -0.798 44.314 45.100 0.020 0.000 0.934 268 G HN 0.546 nan 8.290 nan 0.000 0.534 269 P HA 0.135 nan 4.420 nan 0.000 0.276 269 P C 0.382 177.233 177.300 -0.749 0.000 1.261 269 P CA -0.265 62.306 63.100 -0.880 0.000 0.800 269 P CB 1.629 33.040 31.700 -0.481 0.000 1.066 270 E N 1.224 120.873 120.200 -0.918 0.000 2.118 270 E HA -0.218 4.115 4.350 -0.027 0.000 0.195 270 E C 1.861 178.238 176.600 -0.370 0.000 0.992 270 E CA 1.559 57.381 56.400 -0.964 0.000 0.804 270 E CB -0.635 28.770 29.700 -0.491 0.000 0.741 270 E HN 0.459 nan 8.360 nan 0.000 0.458 271 A N 0.738 123.408 122.820 -0.250 0.000 2.024 271 A HA -0.202 4.102 4.320 -0.027 0.000 0.220 271 A C 1.697 179.209 177.584 -0.121 0.000 1.164 271 A CA 1.818 53.772 52.037 -0.139 0.000 0.643 271 A CB -0.269 18.671 19.000 -0.101 0.000 0.806 271 A HN 0.359 nan 8.150 nan 0.000 0.451 272 D N -0.997 119.314 120.400 -0.150 0.000 2.643 272 D HA 0.156 4.780 4.640 -0.027 0.000 0.244 272 D C -0.098 176.182 176.300 -0.033 0.000 1.257 272 D CA -0.178 53.774 54.000 -0.079 0.000 0.831 272 D CB -0.209 40.552 40.800 -0.065 0.000 1.043 272 D HN 0.073 nan 8.370 nan 0.000 0.488 273 K N 0.640 121.018 120.400 -0.037 0.000 3.012 273 K HA -0.274 4.030 4.320 -0.027 0.000 0.259 273 K C -0.577 176.221 176.600 0.329 0.000 0.989 273 K CA 0.500 56.906 56.287 0.198 0.000 0.728 273 K CB -2.704 29.919 32.500 0.205 0.000 1.260 273 K HN 0.536 nan 8.250 nan 0.000 0.480 274 Y N -1.457 118.951 120.300 0.181 0.000 3.001 274 Y HA -0.296 4.238 4.550 -0.027 0.000 0.199 274 Y C 1.014 177.103 175.900 0.314 0.000 1.320 274 Y CA 1.102 59.286 58.100 0.140 0.000 0.974 274 Y CB -1.588 36.903 38.460 0.051 0.000 1.291 274 Y HN 0.313 nan 8.280 nan 0.000 0.465 275 R N 1.097 121.766 120.500 0.281 0.000 2.590 275 R HA 0.380 4.704 4.340 -0.027 0.000 0.274 275 R C -0.115 176.216 176.300 0.052 0.000 1.061 275 R CA -0.688 55.543 56.100 0.218 0.000 1.081 275 R CB 0.456 30.806 30.300 0.084 0.000 0.984 275 R HN 0.368 nan 8.270 nan 0.000 0.448 276 L N 3.874 124.993 121.223 -0.173 0.000 2.312 276 L HA 0.428 4.752 4.340 -0.027 0.000 0.281 276 L C -0.851 175.793 176.870 -0.377 0.000 1.070 276 L CA 0.390 54.878 54.840 -0.586 0.000 0.805 276 L CB 1.691 42.933 42.059 -1.361 0.000 1.174 276 L HN 0.862 nan 8.230 nan 0.000 0.434 277 T N 1.864 116.208 114.554 -0.351 0.000 2.982 277 T HA 0.669 5.003 4.350 -0.027 0.000 0.321 277 T C -1.123 173.508 174.700 -0.115 0.000 1.229 277 T CA -0.595 61.352 62.100 -0.254 0.000 1.044 277 T CB 1.171 69.930 68.868 -0.183 0.000 1.184 277 T HN 0.721 nan 8.240 nan 0.000 0.477 278 Y N -0.036 120.246 120.300 -0.030 0.000 2.544 278 Y HA 0.834 5.368 4.550 -0.027 0.000 0.342 278 Y C 0.839 176.804 175.900 0.108 0.000 1.062 278 Y CA -1.121 57.022 58.100 0.071 0.000 1.023 278 Y CB 1.000 39.597 38.460 0.227 0.000 1.308 278 Y HN 0.764 nan 8.280 nan 0.000 0.457 279 A N 2.278 125.244 122.820 0.244 0.000 1.902 279 A HA 0.204 4.508 4.320 -0.027 0.000 0.217 279 A C -0.130 177.772 177.584 0.529 0.000 1.181 279 A CA 2.316 54.516 52.037 0.272 0.000 0.623 279 A CB -0.789 18.361 19.000 0.249 0.000 0.818 279 A HN 1.222 nan 8.150 nan 0.000 0.443 280 Y N -6.091 114.503 120.300 0.489 0.000 2.765 280 Y HA 0.505 5.038 4.550 -0.027 0.000 0.350 280 Y C -0.918 175.266 175.900 0.473 0.000 1.196 280 Y CA -2.557 55.853 58.100 0.516 0.000 1.119 280 Y CB -0.167 38.449 38.460 0.260 0.000 1.368 280 Y HN 0.101 nan 8.280 nan 0.000 0.463 281 F N 2.898 123.061 119.950 0.355 0.000 2.543 281 F HA 0.570 5.080 4.527 -0.027 0.000 0.375 281 F C 0.852 176.645 175.800 -0.011 0.000 1.075 281 F CA -0.092 57.854 58.000 -0.091 0.000 1.225 281 F CB 1.325 40.319 39.000 -0.009 0.000 1.099 281 F HN 0.811 nan 8.300 nan 0.000 0.561 282 A N 4.610 126.977 122.820 -0.754 0.000 2.275 282 A HA 0.537 4.841 4.320 -0.027 0.000 0.212 282 A C 0.992 178.157 177.584 -0.698 0.000 1.201 282 A CA 0.525 52.274 52.037 -0.479 0.000 0.843 282 A CB -1.266 17.561 19.000 -0.288 0.000 0.873 282 A HN 1.778 nan 8.150 nan 0.000 0.492 283 G N -2.647 105.140 108.800 -1.689 0.000 2.619 283 G HA2 0.517 4.461 3.960 -0.027 0.000 0.686 283 G HA3 0.517 4.461 3.960 -0.027 0.000 0.686 283 G C -0.008 174.445 174.900 -0.745 0.000 1.256 283 G CA -0.426 44.019 45.100 -1.093 0.000 0.826 283 G HN 2.245 nan 8.290 nan 0.000 0.619 284 G N 0.049 108.761 108.800 -0.148 0.000 2.282 284 G HA2 0.604 4.547 3.960 -0.027 0.000 0.274 284 G HA3 0.604 4.547 3.960 -0.027 0.000 0.274 284 G C 0.337 175.306 174.900 0.115 0.000 1.718 284 G CA 0.651 45.742 45.100 -0.014 0.000 0.927 284 G HN 1.516 nan 8.290 nan 0.000 0.733 285 D N 0.537 120.942 120.400 0.010 0.000 2.263 285 D HA -0.087 4.536 4.640 -0.027 0.000 0.208 285 D C 2.077 178.366 176.300 -0.019 0.000 0.971 285 D CA 1.210 55.228 54.000 0.030 0.000 0.867 285 D CB -0.000 40.797 40.800 -0.004 0.000 0.929 285 D HN 0.706 nan 8.370 nan 0.000 0.492 286 A N 0.896 123.615 122.820 -0.169 0.000 2.066 286 A HA 0.353 4.657 4.320 -0.027 0.000 0.218 286 A C 1.419 179.138 177.584 0.225 0.000 1.157 286 A CA 1.162 53.007 52.037 -0.320 0.000 0.670 286 A CB -0.682 18.002 19.000 -0.528 0.000 0.804 286 A HN 0.654 nan 8.150 nan 0.000 0.453 287 G N -0.605 108.362 108.800 0.278 0.000 2.721 287 G HA2 -0.036 3.908 3.960 -0.027 0.000 0.686 287 G HA3 -0.036 3.908 3.960 -0.027 0.000 0.686 287 G C -0.766 174.156 174.900 0.037 0.000 1.236 287 G CA -0.104 45.120 45.100 0.208 0.000 0.786 287 G HN 0.409 nan 8.290 nan 0.000 0.616 288 D N 1.212 121.224 120.400 -0.647 0.000 2.348 288 D HA 0.523 5.147 4.640 -0.027 0.000 0.259 288 D C 1.202 177.282 176.300 -0.367 0.000 1.296 288 D CA 0.797 54.248 54.000 -0.916 0.000 0.931 288 D CB 0.681 40.633 40.800 -1.414 0.000 1.067 288 D HN 0.905 nan 8.370 nan 0.000 0.503 289 A N 3.945 126.472 122.820 -0.488 0.000 2.044 289 A HA 0.003 4.306 4.320 -0.027 0.000 0.213 289 A C 1.523 179.020 177.584 -0.145 0.000 1.169 289 A CA 0.073 51.658 52.037 -0.754 0.000 0.724 289 A CB -0.260 17.421 19.000 -2.198 0.000 0.840 289 A HN 0.511 nan 8.150 nan 0.000 0.463 290 F N 0.698 120.632 119.950 -0.026 0.000 2.451 290 F HA -0.050 4.461 4.527 -0.027 0.000 0.299 290 F C 1.712 177.705 175.800 0.323 0.000 1.101 290 F CA 0.931 59.094 58.000 0.271 0.000 1.436 290 F CB -0.696 38.379 39.000 0.124 0.000 1.074 290 F HN 0.358 nan 8.300 nan 0.000 0.553 291 D N -0.535 120.101 120.400 0.393 0.000 2.363 291 D HA 0.251 4.875 4.640 -0.027 0.000 0.220 291 D C 1.059 177.459 176.300 0.166 0.000 0.994 291 D CA 1.073 55.243 54.000 0.284 0.000 0.890 291 D CB 0.118 41.026 40.800 0.180 0.000 0.906 291 D HN 0.286 nan 8.370 nan 0.000 0.530 292 G N -0.962 107.928 108.800 0.150 0.000 2.661 292 G HA2 -0.012 3.932 3.960 -0.027 0.000 0.685 292 G HA3 -0.012 3.932 3.960 -0.027 0.000 0.685 292 G C -1.081 173.880 174.900 0.102 0.000 1.298 292 G CA -0.484 44.671 45.100 0.092 0.000 0.855 292 G HN 0.206 nan 8.290 nan 0.000 0.560 293 F N 0.328 120.175 119.950 -0.172 0.000 2.591 293 F HA 0.607 5.118 4.527 -0.027 0.000 0.309 293 F C -0.787 174.779 175.800 -0.389 0.000 1.098 293 F CA -1.017 56.754 58.000 -0.381 0.000 0.937 293 F CB 2.378 40.939 39.000 -0.732 0.000 1.250 293 F HN 0.515 nan 8.300 nan 0.000 0.447 294 D N 4.415 124.162 120.400 -1.087 0.000 2.483 294 D HA 0.132 4.755 4.640 -0.027 0.000 0.220 294 D C 0.246 176.124 176.300 -0.703 0.000 1.173 294 D CA 0.065 53.659 54.000 -0.677 0.000 0.964 294 D CB -0.332 40.155 40.800 -0.522 0.000 1.046 294 D HN 0.345 nan 8.370 nan 0.000 0.517 295 F N 1.376 121.251 119.950 -0.126 0.000 2.754 295 F HA 0.188 4.698 4.527 -0.027 0.000 0.303 295 F C 2.176 177.983 175.800 0.011 0.000 1.196 295 F CA 0.215 58.250 58.000 0.059 0.000 1.416 295 F CB -0.392 38.688 39.000 0.132 0.000 1.092 295 F HN 0.535 nan 8.300 nan 0.000 0.541 296 G N 1.370 110.204 108.800 0.056 0.000 2.361 296 G HA2 -0.405 3.538 3.960 -0.027 0.000 0.294 296 G HA3 -0.405 3.538 3.960 -0.027 0.000 0.294 296 G C 0.660 175.611 174.900 0.086 0.000 1.004 296 G CA 1.084 46.212 45.100 0.047 0.000 0.870 296 G HN 0.611 nan 8.290 nan 0.000 0.510 297 D N -1.563 118.907 120.400 0.115 0.000 2.454 297 D HA 0.564 5.187 4.640 -0.027 0.000 0.219 297 D C 1.169 177.520 176.300 0.086 0.000 1.081 297 D CA 0.886 54.944 54.000 0.098 0.000 0.867 297 D CB 0.317 41.178 40.800 0.102 0.000 1.054 297 D HN 0.929 nan 8.370 nan 0.000 0.500 298 A N 0.080 122.961 122.820 0.103 0.000 2.479 298 A HA 0.622 4.926 4.320 -0.027 0.000 0.296 298 A C -2.047 175.595 177.584 0.096 0.000 1.121 298 A CA -1.379 50.727 52.037 0.114 0.000 0.743 298 A CB 1.192 20.301 19.000 0.181 0.000 1.323 298 A HN -0.096 nan 8.150 nan 0.000 0.415 299 P HA -0.054 nan 4.420 nan 0.000 0.219 299 P C 1.142 178.476 177.300 0.056 0.000 1.150 299 P CA 1.709 64.846 63.100 0.061 0.000 0.814 299 P CB 0.200 31.935 31.700 0.059 0.000 0.787 300 S N -1.554 114.207 115.700 0.103 0.000 2.671 300 S HA 0.410 4.864 4.470 -0.027 0.000 0.220 300 S C 1.501 176.156 174.600 0.091 0.000 0.951 300 S CA 0.202 58.447 58.200 0.076 0.000 0.932 300 S CB -1.031 62.232 63.200 0.106 0.000 0.777 300 S HN 0.200 nan 8.310 nan 0.000 0.508 301 A N 2.862 125.728 122.820 0.076 0.000 3.014 301 A HA -0.473 3.831 4.320 -0.027 0.000 0.292 301 A C 1.884 179.498 177.584 0.049 0.000 2.512 301 A CA 2.572 54.630 52.037 0.036 0.000 0.986 301 A CB -1.960 17.014 19.000 -0.042 0.000 0.692 301 A HN 0.544 nan 8.150 nan 0.000 0.385 302 K N -1.713 118.686 120.400 -0.002 0.000 1.987 302 K HA -0.144 4.160 4.320 -0.027 0.000 0.216 302 K C 1.679 178.316 176.600 0.062 0.000 1.051 302 K CA 2.248 58.541 56.287 0.010 0.000 0.942 302 K CB -0.738 31.765 32.500 0.005 0.000 0.722 302 K HN 0.607 nan 8.250 nan 0.000 0.444 303 F N 0.406 120.287 119.950 -0.115 0.000 2.080 303 F HA -0.331 4.180 4.527 -0.027 0.000 0.289 303 F C 1.716 177.385 175.800 -0.217 0.000 1.101 303 F CA 2.021 59.884 58.000 -0.228 0.000 1.267 303 F CB -0.870 37.870 39.000 -0.434 0.000 0.943 303 F HN 0.093 nan 8.300 nan 0.000 0.508 304 F N 0.117 119.914 119.950 -0.256 0.000 2.722 304 F HA 0.015 4.526 4.527 -0.027 0.000 0.298 304 F C 1.867 177.505 175.800 -0.268 0.000 1.175 304 F CA 1.251 59.021 58.000 -0.383 0.000 1.462 304 F CB -1.075 37.831 39.000 -0.156 0.000 1.111 304 F HN 0.174 nan 8.300 nan 0.000 0.592 305 T N -3.739 110.793 114.554 -0.037 0.000 3.393 305 T HA 0.261 4.595 4.350 -0.027 0.000 0.298 305 T C 0.276 174.869 174.700 -0.180 0.000 1.004 305 T CA -0.210 61.870 62.100 -0.033 0.000 0.956 305 T CB -0.592 68.424 68.868 0.246 0.000 1.182 305 T HN 0.046 nan 8.240 nan 0.000 0.497 306 S N 0.251 115.802 115.700 -0.247 0.000 2.617 306 S HA 0.538 4.992 4.470 -0.027 0.000 0.283 306 S C 0.145 174.549 174.600 -0.326 0.000 1.189 306 S CA -0.567 57.534 58.200 -0.165 0.000 1.036 306 S CB 1.180 64.353 63.200 -0.046 0.000 1.014 306 S HN 0.443 nan 8.310 nan 0.000 0.522 307 H N -0.363 118.786 119.070 0.131 0.000 3.058 307 H HA 0.370 4.910 4.556 -0.027 0.000 0.258 307 H C 0.126 175.389 175.328 -0.108 0.000 1.015 307 H CA -0.295 55.761 56.048 0.014 0.000 1.210 307 H CB 0.017 29.735 29.762 -0.072 0.000 1.481 307 H HN 0.530 nan 8.280 nan 0.000 0.492 308 N N 1.277 120.012 118.700 0.057 0.000 2.414 308 N HA 0.059 4.783 4.740 -0.027 0.000 0.268 308 N C 1.156 176.567 175.510 -0.166 0.000 1.286 308 N CA 1.423 54.353 53.050 -0.199 0.000 0.896 308 N CB 0.290 38.479 38.487 -0.497 0.000 1.093 308 N HN 0.703 nan 8.380 nan 0.000 0.480 309 G N 2.732 111.422 108.800 -0.184 0.000 2.194 309 G HA2 -0.231 3.712 3.960 -0.027 0.000 0.236 309 G HA3 -0.231 3.712 3.960 -0.027 0.000 0.236 309 G C 0.183 175.068 174.900 -0.024 0.000 0.987 309 G CA -0.069 44.972 45.100 -0.099 0.000 0.635 309 G HN 0.498 nan 8.290 nan 0.000 0.520 310 M N 1.108 120.708 119.600 -0.000 0.000 2.242 310 M HA 0.354 4.818 4.480 -0.027 0.000 0.344 310 M C 0.895 177.340 176.300 0.240 0.000 1.140 310 M CA 0.101 55.467 55.300 0.109 0.000 1.160 310 M CB 0.486 33.185 32.600 0.164 0.000 1.491 310 M HN 0.337 nan 8.290 nan 0.000 0.459 311 Q N 0.602 120.549 119.800 0.245 0.000 2.221 311 Q HA 0.391 4.715 4.340 -0.027 0.000 0.242 311 Q C -0.836 175.382 176.000 0.363 0.000 0.940 311 Q CA -0.587 55.413 55.803 0.328 0.000 0.896 311 Q CB 1.196 30.056 28.738 0.203 0.000 1.226 311 Q HN 0.472 nan 8.270 nan 0.000 0.463 312 F N 0.862 120.957 119.950 0.242 0.000 2.506 312 F HA 0.082 4.592 4.527 -0.027 0.000 0.351 312 F C -0.221 175.664 175.800 0.141 0.000 1.136 312 F CA 0.612 58.549 58.000 -0.104 0.000 1.298 312 F CB 0.779 39.652 39.000 -0.213 0.000 1.145 312 F HN 0.312 nan 8.300 nan 0.000 0.593 313 S N 1.945 117.370 115.700 -0.458 0.000 2.541 313 S HA 0.655 5.108 4.470 -0.027 0.000 0.280 313 S C -0.704 173.796 174.600 -0.167 0.000 1.112 313 S CA -0.768 57.370 58.200 -0.102 0.000 0.925 313 S CB 1.877 65.025 63.200 -0.086 0.000 1.067 313 S HN 0.782 nan 8.310 nan 0.000 0.479 314 T N -0.934 113.670 114.554 0.084 0.000 2.883 314 T HA 0.490 4.824 4.350 -0.027 0.000 0.296 314 T C 1.178 175.911 174.700 0.054 0.000 1.117 314 T CA -1.112 61.030 62.100 0.071 0.000 1.006 314 T CB 0.915 69.901 68.868 0.198 0.000 1.191 314 T HN 0.844 nan 8.240 nan 0.000 0.508 315 W N 2.017 123.380 121.300 0.105 0.000 2.325 315 W HA -0.145 4.498 4.660 -0.027 0.000 0.299 315 W C 0.450 177.010 176.519 0.067 0.000 1.215 315 W CA 1.928 59.321 57.345 0.080 0.000 1.244 315 W CB -0.844 28.666 29.460 0.083 0.000 1.140 315 W HN 0.767 nan 8.180 nan 0.000 0.523 316 D N -0.291 119.566 120.400 -0.905 0.000 2.328 316 D HA 0.003 4.627 4.640 -0.027 0.000 0.221 316 D C -0.360 175.678 176.300 -0.436 0.000 1.072 316 D CA -0.023 53.422 54.000 -0.925 0.000 0.850 316 D CB -1.021 38.751 40.800 -1.715 0.000 0.922 316 D HN 0.395 nan 8.370 nan 0.000 0.516 317 N N 0.499 119.026 118.700 -0.289 0.000 2.827 317 N HA -0.012 4.711 4.740 -0.027 0.000 0.240 317 N C -1.730 173.662 175.510 -0.196 0.000 1.352 317 N CA -0.370 52.477 53.050 -0.337 0.000 0.760 317 N CB 0.763 38.863 38.487 -0.645 0.000 1.426 317 N HN -0.122 nan 8.380 nan 0.000 0.561 318 D N 1.797 122.120 120.400 -0.129 0.000 2.317 318 D HA 0.168 4.792 4.640 -0.027 0.000 0.252 318 D C -0.517 175.742 176.300 -0.069 0.000 1.174 318 D CA 0.198 54.164 54.000 -0.057 0.000 0.866 318 D CB 0.696 41.480 40.800 -0.026 0.000 1.127 318 D HN 0.586 nan 8.370 nan 0.000 0.467 319 N N 2.240 120.924 118.700 -0.026 0.000 2.387 319 N HA 0.106 4.830 4.740 -0.027 0.000 0.259 319 N C -1.193 174.339 175.510 0.037 0.000 1.369 319 N CA -0.586 52.459 53.050 -0.007 0.000 0.867 319 N CB 0.689 39.179 38.487 0.004 0.000 1.341 319 N HN 0.394 nan 8.380 nan 0.000 0.495 320 D N -0.574 119.854 120.400 0.048 0.000 2.432 320 D HA 0.215 4.839 4.640 -0.027 0.000 0.258 320 D C 0.130 176.483 176.300 0.088 0.000 1.146 320 D CA -0.553 53.495 54.000 0.081 0.000 1.015 320 D CB 0.862 41.730 40.800 0.113 0.000 1.107 320 D HN -0.277 nan 8.370 nan 0.000 0.529 321 K N 0.317 120.781 120.400 0.106 0.000 3.141 321 K HA 0.258 4.561 4.320 -0.027 0.000 0.248 321 K C -1.053 175.650 176.600 0.172 0.000 1.282 321 K CA -0.452 55.907 56.287 0.121 0.000 1.251 321 K CB -0.918 31.656 32.500 0.122 0.000 1.533 321 K HN 0.419 nan 8.250 nan 0.000 0.409 322 F N 0.745 120.667 119.950 -0.047 0.000 2.588 322 F HA 0.131 4.642 4.527 -0.027 0.000 0.314 322 F C 1.131 176.894 175.800 -0.061 0.000 1.134 322 F CA -1.693 56.254 58.000 -0.088 0.000 0.961 322 F CB 1.500 40.432 39.000 -0.115 0.000 1.239 322 F HN 0.232 nan 8.300 nan 0.000 0.448 323 E N 2.826 122.722 120.200 -0.506 0.000 2.171 323 E HA 0.030 4.364 4.350 -0.027 0.000 0.197 323 E C 0.979 177.154 176.600 -0.709 0.000 0.997 323 E CA 1.140 57.243 56.400 -0.495 0.000 0.810 323 E CB -0.146 29.326 29.700 -0.379 0.000 0.738 323 E HN 0.673 nan 8.360 nan 0.000 0.467 324 G N 0.782 108.626 108.800 -1.593 0.000 2.494 324 G HA2 0.110 4.054 3.960 -0.027 0.000 0.270 324 G HA3 0.110 4.054 3.960 -0.027 0.000 0.270 324 G C -0.886 173.795 174.900 -0.364 0.000 1.423 324 G CA -0.529 43.954 45.100 -1.030 0.000 1.055 324 G HN 0.254 nan 8.290 nan 0.000 0.536 325 N N -1.321 117.385 118.700 0.010 0.000 2.626 325 N HA 0.218 4.942 4.740 -0.027 0.000 0.249 325 N C 1.029 176.680 175.510 0.235 0.000 1.021 325 N CA -0.797 52.335 53.050 0.137 0.000 0.886 325 N CB 0.733 39.287 38.487 0.110 0.000 1.149 325 N HN 0.332 nan 8.380 nan 0.000 0.517 326 c N 1.938 120.698 118.600 0.266 0.000 2.388 326 c HA -0.194 4.359 4.570 -0.027 0.000 0.277 326 c C 2.814 176.997 174.090 0.155 0.000 1.210 326 c CA 1.406 57.834 56.329 0.165 0.000 1.743 326 c CB -1.228 41.354 42.510 0.121 0.000 2.047 326 c HN 0.902 nan 8.230 nan 0.000 0.458 327 A N 0.120 123.029 122.820 0.148 0.000 1.917 327 A HA -0.304 4.000 4.320 -0.027 0.000 0.219 327 A C 2.065 179.784 177.584 0.224 0.000 1.182 327 A CA 2.375 54.507 52.037 0.157 0.000 0.633 327 A CB -0.729 18.336 19.000 0.108 0.000 0.819 327 A HN 0.771 nan 8.150 nan 0.000 0.448 328 E N -0.691 119.652 120.200 0.239 0.000 2.046 328 E HA -0.201 4.133 4.350 -0.027 0.000 0.190 328 E C 2.190 178.895 176.600 0.176 0.000 0.982 328 E CA 1.156 57.697 56.400 0.236 0.000 0.800 328 E CB -0.177 29.659 29.700 0.227 0.000 0.756 328 E HN 0.748 nan 8.360 nan 0.000 0.449 329 Q N -0.117 119.795 119.800 0.185 0.000 2.119 329 Q HA -0.134 4.190 4.340 -0.027 0.000 0.201 329 Q C 1.040 177.162 176.000 0.205 0.000 0.972 329 Q CA 1.376 57.299 55.803 0.200 0.000 0.847 329 Q CB 0.197 29.079 28.738 0.240 0.000 0.903 329 Q HN 0.267 nan 8.270 nan 0.000 0.433 330 D N -0.991 119.526 120.400 0.195 0.000 2.339 330 D HA 0.098 4.722 4.640 -0.027 0.000 0.217 330 D C 0.368 176.818 176.300 0.250 0.000 1.050 330 D CA 0.549 54.685 54.000 0.228 0.000 0.856 330 D CB 0.376 41.278 40.800 0.169 0.000 0.922 330 D HN 0.313 nan 8.370 nan 0.000 0.518 331 G N 1.465 110.388 108.800 0.204 0.000 2.371 331 G HA2 -0.220 3.724 3.960 -0.027 0.000 0.299 331 G HA3 -0.220 3.724 3.960 -0.027 0.000 0.299 331 G C 0.366 175.388 174.900 0.204 0.000 1.014 331 G CA 0.913 46.122 45.100 0.181 0.000 1.097 331 G HN 0.490 nan 8.290 nan 0.000 0.512 332 S N -1.629 114.210 115.700 0.231 0.000 2.819 332 S HA 0.899 5.353 4.470 -0.027 0.000 0.299 332 S C -0.126 174.517 174.600 0.072 0.000 1.192 332 S CA -0.132 58.189 58.200 0.202 0.000 0.847 332 S CB 1.899 65.156 63.200 0.096 0.000 1.224 332 S HN 1.749 nan 8.310 nan 0.000 0.537 333 G N 0.171 108.846 108.800 -0.209 0.000 2.644 333 G HA2 0.589 4.533 3.960 -0.027 0.000 0.300 333 G HA3 0.589 4.533 3.960 -0.027 0.000 0.300 333 G C -1.448 172.929 174.900 -0.871 0.000 1.395 333 G CA -0.568 43.941 45.100 -0.984 0.000 0.964 333 G HN 0.611 nan 8.290 nan 0.000 0.511 334 W N 3.175 123.586 121.300 -1.482 0.000 2.989 334 W HA 0.328 4.971 4.660 -0.027 0.000 0.344 334 W C -1.217 174.658 176.519 -1.073 0.000 1.233 334 W CA -1.301 55.339 57.345 -1.176 0.000 1.187 334 W CB 1.338 30.615 29.460 -0.304 0.000 1.443 334 W HN 0.429 nan 8.180 nan 0.000 0.573 335 W N 5.172 125.917 121.300 -0.925 0.000 1.828 335 W HA 0.142 4.786 4.660 -0.027 0.000 0.470 335 W C 0.144 176.673 176.519 0.016 0.000 0.786 335 W CA -0.089 57.004 57.345 -0.420 0.000 1.816 335 W CB -0.369 28.834 29.460 -0.427 0.000 1.798 335 W HN -0.113 nan 8.180 nan 0.000 0.252 336 M N 1.418 121.127 119.600 0.182 0.000 2.243 336 M HA -0.019 4.445 4.480 -0.027 0.000 0.341 336 M C 1.072 177.477 176.300 0.175 0.000 1.130 336 M CA 0.652 56.112 55.300 0.268 0.000 1.162 336 M CB 0.720 33.418 32.600 0.163 0.000 1.497 336 M HN 0.274 nan 8.290 nan 0.000 0.456 337 N N 1.742 120.513 118.700 0.117 0.000 3.039 337 N HA 0.211 4.935 4.740 -0.027 0.000 0.188 337 N C -0.513 174.998 175.510 0.002 0.000 1.310 337 N CA 0.275 53.333 53.050 0.012 0.000 1.111 337 N CB 0.950 39.366 38.487 -0.118 0.000 1.311 337 N HN 0.631 nan 8.380 nan 0.000 0.490 338 K N 0.395 120.746 120.400 -0.082 0.000 3.446 338 K HA 0.343 4.646 4.320 -0.027 0.000 0.168 338 K C -0.747 175.632 176.600 -0.368 0.000 1.108 338 K CA -0.261 55.882 56.287 -0.239 0.000 0.738 338 K CB -0.444 31.938 32.500 -0.198 0.000 0.912 338 K HN 0.322 nan 8.250 nan 0.000 0.541 339 c N -0.203 118.159 118.600 -0.396 0.000 2.374 339 c HA 0.341 4.894 4.570 -0.027 0.000 0.412 339 c C 0.184 174.259 174.090 -0.025 0.000 1.421 339 c CA 0.224 56.397 56.329 -0.260 0.000 2.484 339 c CB -0.127 42.164 42.510 -0.366 0.000 2.598 339 c HN 0.871 nan 8.230 nan 0.000 0.584 340 H N -2.718 116.344 119.070 -0.013 0.000 3.003 340 H HA 0.674 5.214 4.556 -0.027 0.000 0.327 340 H C -0.272 175.232 175.328 0.293 0.000 1.353 340 H CA 0.007 56.192 56.048 0.229 0.000 1.142 340 H CB 0.838 30.838 29.762 0.396 0.000 1.864 340 H HN -0.076 nan 8.280 nan 0.000 0.529 341 A N 0.858 124.093 122.820 0.693 0.000 2.141 341 A HA 0.576 4.880 4.320 -0.027 0.000 0.201 341 A C 0.922 178.681 177.584 0.292 0.000 1.344 341 A CA 0.489 52.804 52.037 0.463 0.000 0.971 341 A CB 0.012 19.175 19.000 0.271 0.000 1.035 341 A HN 1.026 nan 8.150 nan 0.000 0.480 342 G N -0.972 108.089 108.800 0.435 0.000 2.609 342 G HA2 0.519 4.463 3.960 -0.027 0.000 0.308 342 G HA3 0.519 4.463 3.960 -0.027 0.000 0.308 342 G C -1.108 173.823 174.900 0.051 0.000 1.369 342 G CA -0.143 45.071 45.100 0.191 0.000 0.958 342 G HN 0.322 nan 8.290 nan 0.000 0.499 343 H N 4.209 123.061 119.070 -0.364 0.000 2.439 343 H HA 0.166 4.706 4.556 -0.027 0.000 0.228 343 H C 0.677 175.476 175.328 -0.882 0.000 1.423 343 H CA -0.507 54.895 56.048 -1.076 0.000 1.386 343 H CB 0.615 29.775 29.762 -1.003 0.000 1.641 343 H HN 0.364 nan 8.280 nan 0.000 0.508 344 L N 0.542 121.120 121.223 -1.074 0.000 2.362 344 L HA -0.090 4.234 4.340 -0.027 0.000 0.219 344 L C 0.773 177.277 176.870 -0.609 0.000 1.134 344 L CA 0.745 55.237 54.840 -0.581 0.000 0.807 344 L CB -0.210 41.771 42.059 -0.129 0.000 0.927 344 L HN 0.421 nan 8.230 nan 0.000 0.447 345 N N 0.271 118.475 118.700 -0.827 0.000 2.235 345 N HA 0.104 4.828 4.740 -0.027 0.000 0.209 345 N C 0.874 176.004 175.510 -0.634 0.000 1.122 345 N CA 0.133 52.882 53.050 -0.501 0.000 0.845 345 N CB 0.480 39.004 38.487 0.061 0.000 1.004 345 N HN 0.159 nan 8.380 nan 0.000 0.499 346 G N -0.152 108.019 108.800 -1.048 0.000 2.583 346 G HA2 0.222 4.166 3.960 -0.027 0.000 0.275 346 G HA3 0.222 4.166 3.960 -0.027 0.000 0.275 346 G C 0.020 174.709 174.900 -0.352 0.000 1.342 346 G CA -0.365 44.225 45.100 -0.851 0.000 1.030 346 G HN 0.003 nan 8.290 nan 0.000 0.520 347 V N 0.031 119.806 119.914 -0.232 0.000 2.585 347 V HA 0.017 4.121 4.120 -0.027 0.000 0.296 347 V C -0.153 175.670 176.094 -0.452 0.000 1.035 347 V CA -0.148 61.962 62.300 -0.317 0.000 1.084 347 V CB 0.744 32.286 31.823 -0.468 0.000 0.953 347 V HN 0.484 nan 8.190 nan 0.000 0.483 348 Y N 5.949 126.013 120.300 -0.393 0.000 2.585 348 Y HA 0.298 4.832 4.550 -0.027 0.000 0.354 348 Y C -0.322 175.395 175.900 -0.306 0.000 1.024 348 Y CA -0.399 57.544 58.100 -0.262 0.000 1.321 348 Y CB -0.070 38.323 38.460 -0.112 0.000 1.151 348 Y HN 0.561 nan 8.280 nan 0.000 0.525 349 Y N 4.303 124.447 120.300 -0.260 0.000 2.425 349 Y HA 0.197 4.731 4.550 -0.027 0.000 0.347 349 Y C 0.366 176.162 175.900 -0.172 0.000 0.976 349 Y CA -0.687 57.300 58.100 -0.188 0.000 1.190 349 Y CB 0.558 38.816 38.460 -0.338 0.000 1.136 349 Y HN 0.501 nan 8.280 nan 0.000 0.517 350 Q N 2.129 121.993 119.800 0.107 0.000 2.274 350 Q HA 0.360 4.684 4.340 -0.027 0.000 0.280 350 Q C 1.047 176.735 176.000 -0.521 0.000 1.047 350 Q CA 1.346 57.124 55.803 -0.041 0.000 0.907 350 Q CB 0.347 29.139 28.738 0.091 0.000 1.171 350 Q HN 0.955 nan 8.270 nan 0.000 0.381 351 G N 2.425 110.328 108.800 -1.495 0.000 2.399 351 G HA2 -0.194 3.749 3.960 -0.027 0.000 0.216 351 G HA3 -0.194 3.749 3.960 -0.027 0.000 0.216 351 G C 0.778 174.607 174.900 -1.785 0.000 1.096 351 G CA 0.356 44.625 45.100 -1.384 0.000 0.650 351 G HN 1.753 nan 8.290 nan 0.000 0.512 352 G N -1.597 106.464 108.800 -1.231 0.000 2.604 352 G HA2 -0.022 3.922 3.960 -0.027 0.000 0.205 352 G HA3 -0.022 3.922 3.960 -0.027 0.000 0.205 352 G C 0.412 175.174 174.900 -0.230 0.000 1.186 352 G CA 0.696 45.306 45.100 -0.817 0.000 0.753 352 G HN 1.704 nan 8.290 nan 0.000 0.526 353 T N 2.992 117.532 114.554 -0.024 0.000 2.863 353 T HA 0.562 4.895 4.350 -0.027 0.000 0.299 353 T C -0.161 174.585 174.700 0.077 0.000 0.973 353 T CA 0.333 62.518 62.100 0.141 0.000 0.994 353 T CB -0.032 68.890 68.868 0.089 0.000 0.961 353 T HN 0.726 nan 8.240 nan 0.000 0.552 354 Y N 1.163 121.401 120.300 -0.103 0.000 2.568 354 Y HA 0.838 5.371 4.550 -0.027 0.000 0.327 354 Y C 0.151 175.976 175.900 -0.124 0.000 1.163 354 Y CA -1.958 55.997 58.100 -0.241 0.000 1.219 354 Y CB 0.881 38.894 38.460 -0.744 0.000 1.308 354 Y HN 0.464 nan 8.280 nan 0.000 0.503 355 S N 0.129 115.614 115.700 -0.360 0.000 2.709 355 S HA 0.370 4.823 4.470 -0.027 0.000 0.302 355 S C 0.574 174.815 174.600 -0.598 0.000 1.127 355 S CA -0.820 56.969 58.200 -0.685 0.000 0.905 355 S CB 2.001 64.898 63.200 -0.505 0.000 1.151 355 S HN 0.879 nan 8.310 nan 0.000 0.510 356 K N 0.221 120.011 120.400 -1.016 0.000 2.074 356 K HA -0.148 4.156 4.320 -0.027 0.000 0.209 356 K C 2.146 178.663 176.600 -0.137 0.000 1.048 356 K CA 1.595 57.606 56.287 -0.460 0.000 0.926 356 K CB -0.905 31.309 32.500 -0.476 0.000 0.713 356 K HN 0.737 nan 8.250 nan 0.000 0.444 357 A N 0.452 123.160 122.820 -0.188 0.000 1.978 357 A HA -0.142 4.161 4.320 -0.027 0.000 0.220 357 A C 2.091 179.674 177.584 -0.001 0.000 1.170 357 A CA 2.017 54.002 52.037 -0.086 0.000 0.636 357 A CB -0.466 18.471 19.000 -0.105 0.000 0.810 357 A HN 0.362 nan 8.150 nan 0.000 0.448 358 S N -0.282 115.433 115.700 0.025 0.000 2.399 358 S HA -0.060 4.394 4.470 -0.027 0.000 0.231 358 S C 1.353 176.100 174.600 0.245 0.000 1.022 358 S CA 1.123 59.406 58.200 0.139 0.000 0.983 358 S CB -0.652 62.620 63.200 0.120 0.000 0.803 358 S HN 0.863 nan 8.310 nan 0.000 0.480 359 T N 0.904 115.615 114.554 0.262 0.000 2.919 359 T HA 0.237 4.571 4.350 -0.027 0.000 0.302 359 T C -1.941 172.859 174.700 0.167 0.000 1.031 359 T CA -1.465 60.808 62.100 0.288 0.000 1.127 359 T CB 1.009 70.069 68.868 0.320 0.000 0.952 359 T HN -0.084 nan 8.240 nan 0.000 0.540 360 P HA -0.030 nan 4.420 nan 0.000 0.214 360 P C 1.269 178.609 177.300 0.067 0.000 1.162 360 P CA 1.140 64.297 63.100 0.096 0.000 0.879 360 P CB 0.082 31.837 31.700 0.093 0.000 0.786 361 N N -2.050 116.699 118.700 0.082 0.000 2.132 361 N HA 0.029 4.752 4.740 -0.027 0.000 0.187 361 N C 1.421 176.888 175.510 -0.071 0.000 1.038 361 N CA 1.344 54.419 53.050 0.041 0.000 0.846 361 N CB -0.130 38.433 38.487 0.127 0.000 1.012 361 N HN 0.198 nan 8.380 nan 0.000 0.429 362 G N -1.233 107.517 108.800 -0.083 0.000 3.468 362 G HA2 -0.082 3.862 3.960 -0.027 0.000 0.219 362 G HA3 -0.082 3.862 3.960 -0.027 0.000 0.219 362 G C -0.657 174.148 174.900 -0.158 0.000 0.968 362 G CA -0.568 44.418 45.100 -0.191 0.000 0.851 362 G HN 0.119 nan 8.290 nan 0.000 0.524 363 Y N 3.116 123.487 120.300 0.118 0.000 2.316 363 Y HA 0.434 4.968 4.550 -0.027 0.000 0.324 363 Y C 0.560 176.486 175.900 0.044 0.000 1.267 363 Y CA -1.005 57.116 58.100 0.036 0.000 1.311 363 Y CB 0.519 38.938 38.460 -0.068 0.000 1.267 363 Y HN 0.204 nan 8.280 nan 0.000 0.516 364 D N 0.835 121.204 120.400 -0.053 0.000 2.412 364 D HA -0.056 4.567 4.640 -0.027 0.000 0.257 364 D C -0.182 176.207 176.300 0.148 0.000 1.217 364 D CA -0.076 53.800 54.000 -0.207 0.000 0.897 364 D CB 0.033 40.365 40.800 -0.780 0.000 1.132 364 D HN 0.910 nan 8.370 nan 0.000 0.493 365 N N 1.191 120.113 118.700 0.371 0.000 2.197 365 N HA 0.164 4.888 4.740 -0.027 0.000 0.228 365 N C 0.748 176.467 175.510 0.348 0.000 1.212 365 N CA -0.912 52.364 53.050 0.378 0.000 0.883 365 N CB 0.706 39.402 38.487 0.348 0.000 1.107 365 N HN 0.351 nan 8.380 nan 0.000 0.519 366 G N 0.876 109.815 108.800 0.231 0.000 2.588 366 G HA2 0.368 4.312 3.960 -0.027 0.000 0.281 366 G HA3 0.368 4.312 3.960 -0.027 0.000 0.281 366 G C 0.011 174.908 174.900 -0.005 0.000 1.236 366 G CA -0.808 44.279 45.100 -0.022 0.000 0.969 366 G HN 0.243 nan 8.290 nan 0.000 0.504 367 I N 1.499 121.986 120.570 -0.137 0.000 2.352 367 I HA 0.122 4.275 4.170 -0.027 0.000 0.303 367 I C 0.704 176.818 176.117 -0.006 0.000 1.194 367 I CA 0.233 61.428 61.300 -0.176 0.000 1.518 367 I CB -0.913 36.938 38.000 -0.249 0.000 1.489 367 I HN 0.298 nan 8.210 nan 0.000 0.702 368 I N 1.976 122.604 120.570 0.096 0.000 3.062 368 I HA 0.545 4.699 4.170 -0.027 0.000 0.318 368 I C -0.697 175.635 176.117 0.357 0.000 1.026 368 I CA -0.532 60.904 61.300 0.228 0.000 1.096 368 I CB 2.334 40.473 38.000 0.232 0.000 1.348 368 I HN 0.544 nan 8.210 nan 0.000 0.543 369 W N 3.473 124.843 121.300 0.116 0.000 1.987 369 W HA 0.344 4.988 4.660 -0.027 0.000 0.291 369 W C 0.193 176.740 176.519 0.047 0.000 1.044 369 W CA -0.120 57.285 57.345 0.101 0.000 0.924 369 W CB 1.331 30.861 29.460 0.117 0.000 0.806 369 W HN 0.926 nan 8.180 nan 0.000 0.249 370 A N 1.565 124.274 122.820 -0.185 0.000 2.009 370 A HA -0.313 3.990 4.320 -0.027 0.000 0.222 370 A C 1.961 179.167 177.584 -0.630 0.000 1.175 370 A CA 3.079 54.758 52.037 -0.596 0.000 0.651 370 A CB -0.855 17.362 19.000 -1.305 0.000 0.815 370 A HN 0.680 nan 8.150 nan 0.000 0.459 371 T N -6.591 107.742 114.554 -0.368 0.000 3.163 371 T HA -0.075 4.259 4.350 -0.027 0.000 0.260 371 T C 1.077 175.935 174.700 0.263 0.000 1.156 371 T CA 1.281 63.365 62.100 -0.026 0.000 1.072 371 T CB -0.206 68.664 68.868 0.003 0.000 0.937 371 T HN 0.673 nan 8.240 nan 0.000 0.528 372 W N 0.889 122.251 121.300 0.104 0.000 2.974 372 W HA 0.458 5.102 4.660 -0.027 0.000 0.250 372 W C -0.529 176.054 176.519 0.107 0.000 1.074 372 W CA -0.349 57.088 57.345 0.154 0.000 1.410 372 W CB 1.060 30.672 29.460 0.253 0.000 0.846 372 W HN -0.176 nan 8.180 nan 0.000 0.680 373 K N 0.152 120.621 120.400 0.115 0.000 2.532 373 K HA 0.229 4.533 4.320 -0.027 0.000 0.265 373 K C -0.450 176.183 176.600 0.054 0.000 0.948 373 K CA -0.642 55.639 56.287 -0.011 0.000 0.842 373 K CB 1.280 33.876 32.500 0.159 0.000 1.392 373 K HN -0.287 nan 8.250 nan 0.000 0.436 374 T N 0.297 114.884 114.554 0.056 0.000 2.855 374 T HA -0.030 4.303 4.350 -0.027 0.000 0.322 374 T C 1.481 176.254 174.700 0.122 0.000 1.088 374 T CA 0.383 62.545 62.100 0.103 0.000 1.104 374 T CB 0.413 69.375 68.868 0.158 0.000 0.996 374 T HN 0.657 nan 8.240 nan 0.000 0.549 375 R N 1.638 122.155 120.500 0.029 0.000 2.241 375 R HA -0.052 4.272 4.340 -0.027 0.000 0.224 375 R C 0.925 177.040 176.300 -0.309 0.000 1.101 375 R CA 1.335 57.350 56.100 -0.142 0.000 0.995 375 R CB -0.264 29.832 30.300 -0.340 0.000 0.870 375 R HN 0.757 nan 8.270 nan 0.000 0.463 376 W N -0.313 121.003 121.300 0.027 0.000 3.325 376 W HA 0.222 4.865 4.660 -0.027 0.000 0.370 376 W C -0.498 176.077 176.519 0.094 0.000 1.169 376 W CA -0.854 56.320 57.345 -0.285 0.000 1.874 376 W CB 0.245 29.451 29.460 -0.423 0.000 1.076 376 W HN -0.016 nan 8.180 nan 0.000 0.684 377 Y N 1.111 121.604 120.300 0.323 0.000 2.345 377 Y HA 0.477 5.011 4.550 -0.027 0.000 0.331 377 Y C -0.073 176.026 175.900 0.332 0.000 0.959 377 Y CA -1.453 56.827 58.100 0.301 0.000 1.204 377 Y CB 1.056 39.608 38.460 0.153 0.000 1.135 377 Y HN -0.305 nan 8.280 nan 0.000 0.477 378 S N 7.271 122.918 115.700 -0.088 0.000 2.475 378 S HA 0.451 4.905 4.470 -0.027 0.000 0.281 378 S C -0.019 174.450 174.600 -0.219 0.000 1.198 378 S CA -0.898 57.227 58.200 -0.124 0.000 1.063 378 S CB -0.005 63.121 63.200 -0.124 0.000 0.972 378 S HN 0.639 nan 8.310 nan 0.000 0.486 379 M N 4.077 123.598 119.600 -0.132 0.000 2.245 379 M HA 0.104 4.567 4.480 -0.027 0.000 0.312 379 M C 1.431 177.532 176.300 -0.331 0.000 1.070 379 M CA 0.542 55.767 55.300 -0.125 0.000 1.162 379 M CB -0.140 32.423 32.600 -0.061 0.000 1.448 379 M HN 0.748 nan 8.290 nan 0.000 0.446 380 K N 0.919 120.917 120.400 -0.670 0.000 2.202 380 K HA 0.075 4.379 4.320 -0.027 0.000 0.201 380 K C -0.004 176.278 176.600 -0.530 0.000 1.051 380 K CA 0.986 56.512 56.287 -1.268 0.000 0.977 380 K CB 0.638 32.000 32.500 -1.897 0.000 0.792 380 K HN 0.529 nan 8.250 nan 0.000 0.469 381 K N -0.329 119.866 120.400 -0.343 0.000 2.443 381 K HA 0.324 4.628 4.320 -0.027 0.000 0.251 381 K C -1.389 175.093 176.600 -0.196 0.000 0.972 381 K CA -0.781 55.383 56.287 -0.205 0.000 0.833 381 K CB 2.387 34.767 32.500 -0.199 0.000 1.317 381 K HN -0.192 nan 8.250 nan 0.000 0.441 382 T N 0.479 114.917 114.554 -0.192 0.000 3.159 382 T HA 0.341 4.675 4.350 -0.027 0.000 0.343 382 T C -1.912 172.639 174.700 -0.248 0.000 1.364 382 T CA -0.510 61.452 62.100 -0.231 0.000 1.102 382 T CB 1.627 70.364 68.868 -0.219 0.000 1.263 382 T HN 0.665 nan 8.240 nan 0.000 0.477 383 T N 3.598 117.977 114.554 -0.291 0.000 3.032 383 T HA 0.674 5.007 4.350 -0.027 0.000 0.312 383 T C -1.302 173.169 174.700 -0.381 0.000 1.078 383 T CA -0.673 61.234 62.100 -0.321 0.000 1.028 383 T CB 0.932 69.624 68.868 -0.293 0.000 1.091 383 T HN 0.514 nan 8.240 nan 0.000 0.457 384 M N 5.460 124.774 119.600 -0.478 0.000 2.078 384 M HA 0.479 4.942 4.480 -0.027 0.000 0.320 384 M C -0.438 175.371 176.300 -0.818 0.000 0.969 384 M CA -0.741 54.145 55.300 -0.690 0.000 0.929 384 M CB 1.716 33.781 32.600 -0.892 0.000 1.504 384 M HN 0.646 nan 8.290 nan 0.000 0.419 385 K N 4.277 124.383 120.400 -0.490 0.000 2.435 385 K HA 0.891 5.195 4.320 -0.027 0.000 0.251 385 K C -1.240 175.440 176.600 0.132 0.000 0.954 385 K CA -0.903 55.292 56.287 -0.153 0.000 0.820 385 K CB 2.562 35.007 32.500 -0.091 0.000 1.292 385 K HN 0.793 nan 8.250 nan 0.000 0.436 386 I N -0.719 120.080 120.570 0.380 0.000 2.892 386 I HA 0.734 4.888 4.170 -0.027 0.000 0.306 386 I C -0.977 175.434 176.117 0.490 0.000 1.078 386 I CA -1.258 60.317 61.300 0.459 0.000 1.032 386 I CB 2.008 40.223 38.000 0.359 0.000 1.229 386 I HN 0.853 nan 8.210 nan 0.000 0.435 387 I N 2.862 123.649 120.570 0.363 0.000 2.984 387 I HA 0.475 4.629 4.170 -0.027 0.000 0.303 387 I C -2.813 173.204 176.117 -0.166 0.000 1.381 387 I CA -2.137 59.127 61.300 -0.059 0.000 0.988 387 I CB 3.256 40.720 38.000 -0.894 0.000 1.307 387 I HN 0.416 nan 8.210 nan 0.000 0.460 388 P HA 0.034 nan 4.420 nan 0.000 0.264 388 P C 0.044 177.200 177.300 -0.240 0.000 1.193 388 P CA 0.227 62.961 63.100 -0.609 0.000 0.763 388 P CB 0.232 31.620 31.700 -0.520 0.000 0.810 389 F N 5.186 125.004 119.950 -0.221 0.000 2.161 389 F HA -0.262 4.249 4.527 -0.027 0.000 0.300 389 F C 1.777 177.513 175.800 -0.107 0.000 1.089 389 F CA 2.055 59.993 58.000 -0.103 0.000 1.282 389 F CB -0.653 38.334 39.000 -0.023 0.000 1.010 389 F HN 0.328 nan 8.300 nan 0.000 0.485 390 N N 0.478 119.039 118.700 -0.231 0.000 2.513 390 N HA -0.226 4.498 4.740 -0.027 0.000 0.187 390 N C 1.648 176.968 175.510 -0.316 0.000 1.056 390 N CA 1.288 54.161 53.050 -0.294 0.000 0.907 390 N CB -0.721 37.676 38.487 -0.149 0.000 0.954 390 N HN 0.284 nan 8.380 nan 0.000 0.445 391 R N -0.359 119.948 120.500 -0.322 0.000 2.173 391 R HA 0.246 4.570 4.340 -0.027 0.000 0.208 391 R C 0.504 176.623 176.300 -0.302 0.000 1.035 391 R CA 0.005 55.922 56.100 -0.304 0.000 1.004 391 R CB -0.533 29.558 30.300 -0.350 0.000 0.917 391 R HN 0.215 nan 8.270 nan 0.000 0.462 392 L N 2.586 123.607 121.223 -0.337 0.000 2.697 392 L HA 0.124 4.447 4.340 -0.027 0.000 0.239 392 L C -0.763 175.972 176.870 -0.225 0.000 1.430 392 L CA 0.934 55.637 54.840 -0.229 0.000 1.193 392 L CB -1.250 40.725 42.059 -0.141 0.000 1.516 392 L HN 0.318 nan 8.230 nan 0.000 0.439 393 T N 1.716 116.157 114.554 -0.187 0.000 3.782 393 T HA -0.230 4.104 4.350 -0.027 0.000 0.383 393 T C 0.327 174.911 174.700 -0.193 0.000 0.762 393 T CA 0.843 62.855 62.100 -0.147 0.000 2.005 393 T CB -1.871 66.944 68.868 -0.089 0.000 1.765 393 T HN 0.663 nan 8.240 nan 0.000 0.774 394 I N 0.000 120.422 120.570 -0.247 0.000 2.984 394 I HA 0.000 4.154 4.170 -0.027 0.000 0.288 394 I CA 0.000 61.141 61.300 -0.266 0.000 1.566 394 I CB 0.000 37.911 38.000 -0.148 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494