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 3e1i_1_C DATA FIRST_RESID 105 DATA SEQUENCE SSIRYLQEIY NSNNQKIVNL KEKVAQLEAQ CQEPCKDTVQ IHDITGKDcQ DATA SEQUENCE DIANKGAKQS GLYFIKPLKA NQQFLVYcEI DGSGNGWTVF QKRLDGSVDF DATA SEQUENCE KKNWIQYKEG FGHLSPTGTT EFWLGNEKIH LISTQSAIPY ALRVELEDWN DATA SEQUENCE GRTSTADYAM FKVGPEADKY RLTYAYFAGG DAGDAFDGFD FGDDPSDKFF DATA SEQUENCE TSHNGMQFST WDNDNDKFEG NcAEQDGSGW WMNKcHAGHL NGVYYQGGTY DATA SEQUENCE SKASTPNGYD NGIIWATWKT RWYSMKKTTM KIIPFNRL 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 105 S HA 0.000 nan 4.470 nan 0.000 0.327 105 S C 0.000 174.605 174.600 0.008 0.000 1.055 105 S CA 0.000 58.203 58.200 0.006 0.000 1.107 105 S CB 0.000 63.203 63.200 0.006 0.000 0.593 106 S N 2.069 117.774 115.700 0.009 0.000 2.532 106 S HA 0.755 5.221 4.470 -0.008 0.000 0.301 106 S C -0.323 174.289 174.600 0.019 0.000 1.083 106 S CA -0.823 57.384 58.200 0.012 0.000 1.025 106 S CB 0.800 64.005 63.200 0.008 0.000 1.056 106 S HN 0.671 nan 8.310 nan 0.000 0.494 107 I N 0.580 121.165 120.570 0.025 0.000 2.621 107 I HA 0.580 4.746 4.170 -0.008 0.000 0.276 107 I C -0.386 175.766 176.117 0.059 0.000 1.118 107 I CA -0.441 60.886 61.300 0.044 0.000 1.159 107 I CB 0.288 38.315 38.000 0.044 0.000 1.357 107 I HN 0.278 nan 8.210 nan 0.000 0.513 108 R N 3.414 123.946 120.500 0.054 0.000 2.502 108 R HA 0.356 4.692 4.340 -0.008 0.000 0.298 108 R C -0.284 176.045 176.300 0.049 0.000 1.018 108 R CA -0.737 55.378 56.100 0.025 0.000 0.899 108 R CB 1.596 31.877 30.300 -0.031 0.000 1.181 108 R HN 0.686 nan 8.270 nan 0.000 0.444 109 Y N 2.065 122.364 120.300 -0.002 0.000 2.301 109 Y HA 0.130 4.676 4.550 -0.008 0.000 0.295 109 Y C 1.106 177.007 175.900 0.003 0.000 1.119 109 Y CA 0.093 58.190 58.100 -0.005 0.000 1.162 109 Y CB -0.042 38.413 38.460 -0.008 0.000 1.046 109 Y HN 0.446 nan 8.280 nan 0.000 0.538 110 L N -1.676 119.132 121.223 -0.691 0.000 3.640 110 L HA -0.577 3.759 4.340 -0.008 0.000 0.053 110 L C 1.383 178.151 176.870 -0.168 0.000 4.284 110 L CA 2.654 57.221 54.840 -0.456 0.000 0.728 110 L CB -1.843 40.107 42.059 -0.181 0.000 3.467 110 L HN 0.471 nan 8.230 nan 0.000 0.808 111 Q N -1.568 118.258 119.800 0.043 0.000 2.243 111 Q HA -0.335 4.000 4.340 -0.008 0.000 0.208 111 Q C 1.427 177.539 176.000 0.186 0.000 0.722 111 Q CA 2.001 57.907 55.803 0.171 0.000 1.420 111 Q CB -1.660 27.237 28.738 0.266 0.000 1.787 111 Q HN 0.842 nan 8.270 nan 0.000 0.653 112 E N 0.085 120.349 120.200 0.108 0.000 2.204 112 E HA -0.119 4.226 4.350 -0.008 0.000 0.194 112 E C 1.639 178.284 176.600 0.076 0.000 0.989 112 E CA 0.864 57.318 56.400 0.091 0.000 0.824 112 E CB -0.029 29.696 29.700 0.041 0.000 0.756 112 E HN 0.455 nan 8.360 nan 0.000 0.477 113 I N 0.355 120.969 120.570 0.073 0.000 2.286 113 I HA -0.256 3.909 4.170 -0.008 0.000 0.248 113 I C 2.146 178.318 176.117 0.091 0.000 1.115 113 I CA 1.133 62.471 61.300 0.062 0.000 1.392 113 I CB -0.517 37.514 38.000 0.052 0.000 1.065 113 I HN 0.246 nan 8.210 nan 0.000 0.418 114 Y N 1.726 122.039 120.300 0.021 0.000 2.133 114 Y HA -0.248 4.297 4.550 -0.008 0.000 0.287 114 Y C 2.272 178.185 175.900 0.021 0.000 1.134 114 Y CA 1.946 60.060 58.100 0.023 0.000 1.133 114 Y CB -0.490 37.988 38.460 0.031 0.000 0.987 114 Y HN 0.169 nan 8.280 nan 0.000 0.502 115 N N -0.718 118.016 118.700 0.057 0.000 2.244 115 N HA -0.161 4.574 4.740 -0.008 0.000 0.183 115 N C 1.959 177.424 175.510 -0.076 0.000 1.016 115 N CA 1.290 54.316 53.050 -0.039 0.000 0.866 115 N CB -0.350 38.196 38.487 0.098 0.000 0.980 115 N HN 0.256 nan 8.380 nan 0.000 0.430 116 S N -0.022 115.658 115.700 -0.034 0.000 2.428 116 S HA 0.051 4.516 4.470 -0.008 0.000 0.230 116 S C 1.545 176.107 174.600 -0.064 0.000 1.014 116 S CA 0.941 59.120 58.200 -0.034 0.000 0.957 116 S CB -0.251 62.944 63.200 -0.009 0.000 0.784 116 S HN 0.348 nan 8.310 nan 0.000 0.499 117 N N 0.805 119.445 118.700 -0.100 0.000 2.171 117 N HA -0.007 4.729 4.740 -0.008 0.000 0.184 117 N C 1.641 177.061 175.510 -0.151 0.000 1.021 117 N CA 1.077 54.059 53.050 -0.114 0.000 0.854 117 N CB -0.222 38.196 38.487 -0.114 0.000 0.994 117 N HN 0.487 nan 8.380 nan 0.000 0.426 118 N N 0.714 119.267 118.700 -0.244 0.000 2.104 118 N HA -0.239 4.496 4.740 -0.008 0.000 0.190 118 N C 1.799 177.239 175.510 -0.115 0.000 1.024 118 N CA 0.943 53.866 53.050 -0.212 0.000 0.853 118 N CB -0.017 38.301 38.487 -0.281 0.000 1.008 118 N HN 0.198 nan 8.380 nan 0.000 0.424 119 Q N 1.637 121.381 119.800 -0.093 0.000 2.172 119 Q HA -0.039 4.296 4.340 -0.008 0.000 0.200 119 Q C 1.654 177.627 176.000 -0.045 0.000 0.964 119 Q CA 1.450 57.220 55.803 -0.055 0.000 0.855 119 Q CB 0.068 28.783 28.738 -0.039 0.000 0.918 119 Q HN 0.137 nan 8.270 nan 0.000 0.444 120 K N -0.451 119.919 120.400 -0.050 0.000 2.148 120 K HA -0.013 4.302 4.320 -0.008 0.000 0.204 120 K C 1.840 178.417 176.600 -0.038 0.000 1.050 120 K CA 1.040 57.304 56.287 -0.038 0.000 0.942 120 K CB -0.032 32.446 32.500 -0.037 0.000 0.724 120 K HN 0.282 nan 8.250 nan 0.000 0.446 121 I N 0.104 120.644 120.570 -0.049 0.000 2.193 121 I HA -0.255 3.910 4.170 -0.008 0.000 0.240 121 I C 1.993 178.090 176.117 -0.033 0.000 1.084 121 I CA 0.833 62.108 61.300 -0.042 0.000 1.365 121 I CB -0.087 37.880 38.000 -0.055 0.000 1.064 121 I HN -0.068 nan 8.210 nan 0.000 0.410 122 V N 1.205 121.097 119.914 -0.036 0.000 2.392 122 V HA -0.311 3.805 4.120 -0.008 0.000 0.249 122 V C 1.835 177.917 176.094 -0.020 0.000 1.059 122 V CA 2.359 64.643 62.300 -0.027 0.000 1.051 122 V CB -1.080 30.727 31.823 -0.027 0.000 0.658 122 V HN 0.494 nan 8.190 nan 0.000 0.455 123 N N -0.245 118.442 118.700 -0.021 0.000 2.270 123 N HA -0.094 4.641 4.740 -0.008 0.000 0.181 123 N C 1.691 177.192 175.510 -0.015 0.000 1.016 123 N CA 0.732 53.772 53.050 -0.016 0.000 0.870 123 N CB -0.108 38.370 38.487 -0.016 0.000 0.979 123 N HN 0.342 nan 8.380 nan 0.000 0.431 124 L N 1.883 123.096 121.223 -0.017 0.000 2.056 124 L HA -0.060 4.275 4.340 -0.008 0.000 0.207 124 L C 1.679 178.542 176.870 -0.012 0.000 1.078 124 L CA 1.711 56.542 54.840 -0.014 0.000 0.749 124 L CB -0.277 41.773 42.059 -0.016 0.000 0.901 124 L HN -0.049 nan 8.230 nan 0.000 0.433 125 K N -0.385 120.007 120.400 -0.014 0.000 2.152 125 K HA -0.203 4.113 4.320 -0.008 0.000 0.206 125 K C 1.933 178.528 176.600 -0.009 0.000 1.048 125 K CA 1.810 58.090 56.287 -0.011 0.000 0.933 125 K CB -0.157 32.336 32.500 -0.012 0.000 0.721 125 K HN 0.509 nan 8.250 nan 0.000 0.447 126 E N 0.675 120.869 120.200 -0.010 0.000 2.072 126 E HA -0.166 4.179 4.350 -0.008 0.000 0.191 126 E C 2.010 178.605 176.600 -0.007 0.000 0.985 126 E CA 0.914 57.309 56.400 -0.008 0.000 0.801 126 E CB 0.067 29.762 29.700 -0.008 0.000 0.750 126 E HN 0.178 nan 8.360 nan 0.000 0.452 127 K N 0.777 121.173 120.400 -0.008 0.000 2.097 127 K HA -0.120 4.196 4.320 -0.008 0.000 0.206 127 K C 2.123 178.720 176.600 -0.006 0.000 1.049 127 K CA 0.874 57.157 56.287 -0.007 0.000 0.933 127 K CB 0.072 32.568 32.500 -0.007 0.000 0.717 127 K HN -0.011 nan 8.250 nan 0.000 0.442 128 V N 1.124 121.035 119.914 -0.007 0.000 2.343 128 V HA -0.237 3.878 4.120 -0.008 0.000 0.247 128 V C 2.367 178.458 176.094 -0.005 0.000 1.051 128 V CA 1.960 64.257 62.300 -0.006 0.000 1.036 128 V CB -0.629 31.191 31.823 -0.006 0.000 0.654 128 V HN 0.387 nan 8.190 nan 0.000 0.451 129 A N -0.817 122.000 122.820 -0.005 0.000 1.972 129 A HA -0.273 4.043 4.320 -0.008 0.000 0.219 129 A C 2.178 179.759 177.584 -0.004 0.000 1.169 129 A CA 1.838 53.873 52.037 -0.004 0.000 0.635 129 A CB -0.414 18.584 19.000 -0.005 0.000 0.810 129 A HN 0.639 nan 8.150 nan 0.000 0.446 130 Q N -1.268 118.530 119.800 -0.004 0.000 2.123 130 Q HA -0.051 4.284 4.340 -0.008 0.000 0.199 130 Q C 2.038 178.035 176.000 -0.004 0.000 0.966 130 Q CA 1.221 57.022 55.803 -0.004 0.000 0.845 130 Q CB -0.232 28.503 28.738 -0.004 0.000 0.907 130 Q HN 0.609 nan 8.270 nan 0.000 0.439 131 L N 1.037 122.258 121.223 -0.004 0.000 2.093 131 L HA -0.147 4.188 4.340 -0.008 0.000 0.208 131 L C 2.167 179.035 176.870 -0.004 0.000 1.085 131 L CA 1.733 56.571 54.840 -0.004 0.000 0.755 131 L CB -0.270 41.787 42.059 -0.004 0.000 0.904 131 L HN 0.168 nan 8.230 nan 0.000 0.435 132 E N -0.263 119.935 120.200 -0.003 0.000 2.058 132 E HA -0.267 4.079 4.350 -0.008 0.000 0.194 132 E C 2.029 178.627 176.600 -0.003 0.000 0.997 132 E CA 1.292 57.690 56.400 -0.003 0.000 0.801 132 E CB -0.222 29.476 29.700 -0.003 0.000 0.746 132 E HN 0.615 nan 8.360 nan 0.000 0.450 133 A N 0.283 123.101 122.820 -0.003 0.000 2.121 133 A HA -0.119 4.196 4.320 -0.008 0.000 0.218 133 A C 1.844 179.426 177.584 -0.003 0.000 1.154 133 A CA 0.871 52.906 52.037 -0.003 0.000 0.679 133 A CB -0.074 18.924 19.000 -0.003 0.000 0.795 133 A HN 0.228 nan 8.150 nan 0.000 0.458 134 Q N -1.564 118.234 119.800 -0.003 0.000 2.360 134 Q HA 0.109 4.444 4.340 -0.008 0.000 0.202 134 Q C 0.252 176.249 176.000 -0.004 0.000 0.915 134 Q CA 0.405 56.206 55.803 -0.004 0.000 0.943 134 Q CB 0.034 28.770 28.738 -0.004 0.000 1.064 134 Q HN 0.613 nan 8.270 nan 0.000 0.511 135 C N 1.452 120.750 119.300 -0.003 0.000 2.667 135 C HA 0.348 4.803 4.460 -0.008 0.000 0.261 135 C C 1.317 176.306 174.990 -0.003 0.000 1.590 135 C CA -0.536 58.480 59.018 -0.003 0.000 1.668 135 C CB -0.058 27.680 27.740 -0.003 0.000 2.962 135 C HN 0.293 nan 8.230 nan 0.000 0.525 136 Q N 0.185 119.983 119.800 -0.003 0.000 2.431 136 Q HA 0.183 4.518 4.340 -0.008 0.000 0.244 136 Q C 0.652 176.650 176.000 -0.003 0.000 0.880 136 Q CA 0.631 56.432 55.803 -0.003 0.000 0.954 136 Q CB 0.405 29.141 28.738 -0.003 0.000 1.105 136 Q HN 0.610 nan 8.270 nan 0.000 0.558 137 E N 2.498 122.696 120.200 -0.004 0.000 2.349 137 E HA 0.252 4.597 4.350 -0.008 0.000 0.265 137 E C -1.789 174.808 176.600 -0.005 0.000 1.064 137 E CA -1.366 55.031 56.400 -0.004 0.000 0.886 137 E CB 0.457 30.154 29.700 -0.005 0.000 1.036 137 E HN 0.127 nan 8.360 nan 0.000 0.413 138 P HA 0.203 nan 4.420 nan 0.000 0.277 138 P C -0.280 177.016 177.300 -0.006 0.000 1.271 138 P CA -0.532 62.565 63.100 -0.005 0.000 0.795 138 P CB 0.504 32.201 31.700 -0.004 0.000 1.101 139 C N 0.481 119.777 119.300 -0.007 0.000 2.634 139 C HA 0.078 4.533 4.460 -0.008 0.000 0.417 139 C C 1.068 176.052 174.990 -0.010 0.000 1.334 139 C CA 0.055 59.068 59.018 -0.008 0.000 1.829 139 C CB -1.443 26.292 27.740 -0.008 0.000 2.665 139 C HN 0.464 nan 8.230 nan 0.000 0.614 140 K N 2.489 122.882 120.400 -0.012 0.000 2.339 140 K HA 0.175 4.490 4.320 -0.008 0.000 0.286 140 K C -0.267 176.322 176.600 -0.018 0.000 1.050 140 K CA 0.293 56.571 56.287 -0.015 0.000 0.956 140 K CB 0.247 32.738 32.500 -0.015 0.000 0.990 140 K HN 0.642 nan 8.250 nan 0.000 0.475 141 D N 2.536 122.923 120.400 -0.021 0.000 2.280 141 D HA 0.046 4.682 4.640 -0.008 0.000 0.243 141 D C 0.603 176.884 176.300 -0.032 0.000 1.129 141 D CA -0.168 53.817 54.000 -0.025 0.000 0.848 141 D CB 1.354 42.140 40.800 -0.024 0.000 1.107 141 D HN 0.693 nan 8.370 nan 0.000 0.471 142 T N 0.242 114.777 114.554 -0.031 0.000 2.962 142 T HA -0.035 4.310 4.350 -0.008 0.000 0.270 142 T C 1.029 175.701 174.700 -0.047 0.000 1.088 142 T CA 0.229 62.309 62.100 -0.034 0.000 1.127 142 T CB -0.123 68.730 68.868 -0.026 0.000 0.883 142 T HN 0.130 nan 8.240 nan 0.000 0.493 143 V N 2.448 122.334 119.914 -0.047 0.000 2.405 143 V HA 0.326 4.441 4.120 -0.008 0.000 0.264 143 V C -0.111 175.932 176.094 -0.086 0.000 1.048 143 V CA -0.364 61.900 62.300 -0.060 0.000 0.966 143 V CB 0.416 32.212 31.823 -0.045 0.000 1.015 143 V HN 0.506 nan 8.190 nan 0.000 0.477 144 Q N 4.073 123.793 119.800 -0.133 0.000 2.413 144 Q HA 0.663 4.998 4.340 -0.008 0.000 0.276 144 Q C -1.072 174.765 176.000 -0.272 0.000 1.099 144 Q CA -0.778 54.918 55.803 -0.179 0.000 0.814 144 Q CB 3.139 31.761 28.738 -0.193 0.000 1.379 144 Q HN 0.626 nan 8.270 nan 0.000 0.436 145 I N 1.479 121.897 120.570 -0.253 0.000 2.359 145 I HA 0.264 4.429 4.170 -0.008 0.000 0.294 145 I C -0.229 175.681 176.117 -0.346 0.000 0.987 145 I CA -0.661 60.454 61.300 -0.309 0.000 1.225 145 I CB 0.938 38.802 38.000 -0.227 0.000 1.366 145 I HN 0.553 nan 8.210 nan 0.000 0.466 146 H N 3.693 122.511 119.070 -0.420 0.000 2.757 146 H HA 0.041 4.593 4.556 -0.007 0.000 0.370 146 H C 0.312 175.551 175.328 -0.148 0.000 1.172 146 H CA 0.193 56.007 56.048 -0.389 0.000 1.426 146 H CB 0.858 30.095 29.762 -0.875 0.000 1.438 146 H HN 0.532 nan 8.280 nan 0.000 0.612 147 D N 0.948 121.405 120.400 0.095 0.000 2.216 147 D HA -0.009 4.627 4.640 -0.008 0.000 0.208 147 D C 0.375 176.765 176.300 0.150 0.000 0.960 147 D CA 0.534 54.600 54.000 0.109 0.000 0.861 147 D CB 0.226 41.070 40.800 0.073 0.000 0.985 147 D HN 0.285 nan 8.370 nan 0.000 0.493 148 I N 0.898 121.582 120.570 0.190 0.000 2.775 148 I HA -0.029 4.136 4.170 -0.008 0.000 0.290 148 I C 0.965 177.219 176.117 0.228 0.000 1.203 148 I CA 0.880 62.290 61.300 0.184 0.000 1.433 148 I CB 0.693 38.798 38.000 0.176 0.000 1.354 148 I HN -0.230 nan 8.210 nan 0.000 0.579 149 T N 3.074 117.703 114.554 0.125 0.000 2.838 149 T HA 0.920 5.265 4.350 -0.008 0.000 0.292 149 T C -0.403 174.310 174.700 0.021 0.000 1.113 149 T CA -0.047 62.114 62.100 0.102 0.000 1.008 149 T CB 1.638 70.570 68.868 0.106 0.000 1.259 149 T HN 0.927 nan 8.240 nan 0.000 0.520 150 G N 0.884 109.678 108.800 -0.010 0.000 2.341 150 G HA2 0.324 4.280 3.960 -0.008 0.000 0.299 150 G HA3 0.324 4.280 3.960 -0.008 0.000 0.299 150 G C -0.223 174.644 174.900 -0.054 0.000 1.274 150 G CA -0.430 44.647 45.100 -0.037 0.000 0.853 150 G HN 0.568 nan 8.290 nan 0.000 0.493 151 K N -0.151 120.223 120.400 -0.044 0.000 2.155 151 K HA 0.128 4.443 4.320 -0.008 0.000 0.203 151 K C 0.465 177.042 176.600 -0.038 0.000 1.052 151 K CA 1.955 58.221 56.287 -0.036 0.000 0.948 151 K CB -0.044 32.453 32.500 -0.004 0.000 0.728 151 K HN 0.752 nan 8.250 nan 0.000 0.448 152 D N -2.918 117.464 120.400 -0.030 0.000 2.838 152 D HA 0.077 4.712 4.640 -0.008 0.000 0.334 152 D C 0.473 176.736 176.300 -0.062 0.000 1.315 152 D CA -0.686 53.310 54.000 -0.007 0.000 0.917 152 D CB 0.075 40.944 40.800 0.116 0.000 1.435 152 D HN -0.190 nan 8.370 nan 0.000 0.517 153 c N -0.896 117.671 118.600 -0.055 0.000 2.448 153 c HA -0.006 4.560 4.570 -0.008 0.000 0.280 153 c C 2.242 176.222 174.090 -0.183 0.000 1.398 153 c CA 0.980 57.212 56.329 -0.161 0.000 1.774 153 c CB -0.982 41.462 42.510 -0.110 0.000 1.888 153 c HN 0.597 nan 8.230 nan 0.000 0.519 154 Q N 1.605 121.327 119.800 -0.130 0.000 2.083 154 Q HA -0.113 4.222 4.340 -0.008 0.000 0.198 154 Q C 1.696 177.610 176.000 -0.143 0.000 0.969 154 Q CA 1.841 57.544 55.803 -0.167 0.000 0.838 154 Q CB -0.523 28.101 28.738 -0.191 0.000 0.900 154 Q HN 0.583 nan 8.270 nan 0.000 0.436 155 D N -0.451 119.885 120.400 -0.106 0.000 2.123 155 D HA -0.133 4.502 4.640 -0.008 0.000 0.196 155 D C 1.708 177.940 176.300 -0.114 0.000 0.992 155 D CA 1.177 55.123 54.000 -0.090 0.000 0.833 155 D CB -0.126 40.639 40.800 -0.059 0.000 0.954 155 D HN 0.396 nan 8.370 nan 0.000 0.455 156 I N 0.225 120.698 120.570 -0.161 0.000 2.226 156 I HA -0.240 3.926 4.170 -0.008 0.000 0.245 156 I C 2.418 178.401 176.117 -0.223 0.000 1.100 156 I CA 1.023 62.192 61.300 -0.218 0.000 1.374 156 I CB -0.226 37.537 38.000 -0.395 0.000 1.057 156 I HN 0.022 nan 8.210 nan 0.000 0.413 157 A N 0.897 123.580 122.820 -0.230 0.000 1.902 157 A HA -0.210 4.105 4.320 -0.008 0.000 0.217 157 A C 2.001 179.508 177.584 -0.129 0.000 1.181 157 A CA 1.855 53.781 52.037 -0.186 0.000 0.623 157 A CB -0.669 18.223 19.000 -0.181 0.000 0.818 157 A HN 0.391 nan 8.150 nan 0.000 0.443 158 N N 0.220 118.849 118.700 -0.119 0.000 2.205 158 N HA -0.120 4.615 4.740 -0.008 0.000 0.186 158 N C 1.214 176.682 175.510 -0.071 0.000 1.015 158 N CA 1.304 54.300 53.050 -0.090 0.000 0.862 158 N CB -0.298 38.137 38.487 -0.085 0.000 0.986 158 N HN 0.569 nan 8.380 nan 0.000 0.429 159 K N -0.488 119.869 120.400 -0.072 0.000 2.505 159 K HA 0.155 4.470 4.320 -0.008 0.000 0.192 159 K C 0.752 177.327 176.600 -0.042 0.000 1.025 159 K CA 0.417 56.674 56.287 -0.049 0.000 1.086 159 K CB 0.300 32.776 32.500 -0.041 0.000 0.840 159 K HN 0.256 nan 8.250 nan 0.000 0.514 160 G N 0.730 109.497 108.800 -0.055 0.000 2.179 160 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.220 160 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.220 160 G C 0.205 175.080 174.900 -0.042 0.000 0.990 160 G CA -0.154 44.921 45.100 -0.042 0.000 0.646 160 G HN 0.418 nan 8.290 nan 0.000 0.517 161 A N 0.170 122.951 122.820 -0.064 0.000 2.520 161 A HA 0.591 4.906 4.320 -0.008 0.000 0.245 161 A C 1.289 178.822 177.584 -0.086 0.000 1.072 161 A CA 1.030 53.026 52.037 -0.067 0.000 0.761 161 A CB 0.369 19.288 19.000 -0.134 0.000 1.004 161 A HN 0.208 nan 8.150 nan 0.000 0.499 162 K N 1.122 121.492 120.400 -0.050 0.000 2.425 162 K HA 0.110 4.425 4.320 -0.008 0.000 0.201 162 K C 0.035 176.617 176.600 -0.030 0.000 1.128 162 K CA 0.518 56.781 56.287 -0.039 0.000 1.000 162 K CB 0.626 33.117 32.500 -0.015 0.000 0.961 162 K HN 0.836 nan 8.250 nan 0.000 0.555 163 Q N 1.272 121.053 119.800 -0.032 0.000 2.290 163 Q HA 0.290 4.625 4.340 -0.008 0.000 0.259 163 Q C -0.653 175.344 176.000 -0.006 0.000 0.941 163 Q CA -0.321 55.481 55.803 -0.001 0.000 0.912 163 Q CB 1.858 30.628 28.738 0.054 0.000 1.244 163 Q HN -0.083 nan 8.270 nan 0.000 0.441 164 S N 1.088 116.790 115.700 0.003 0.000 2.560 164 S HA 0.527 4.992 4.470 -0.008 0.000 0.284 164 S C 0.364 174.969 174.600 0.008 0.000 1.327 164 S CA 0.342 58.501 58.200 -0.069 0.000 1.055 164 S CB 0.701 63.889 63.200 -0.020 0.000 0.868 164 S HN 0.866 nan 8.310 nan 0.000 0.506 165 G N 1.236 109.952 108.800 -0.139 0.000 2.368 165 G HA2 0.209 4.164 3.960 -0.008 0.000 0.269 165 G HA3 0.209 4.164 3.960 -0.008 0.000 0.269 165 G C -1.845 173.097 174.900 0.070 0.000 1.291 165 G CA -1.120 44.025 45.100 0.074 0.000 0.903 165 G HN 0.606 nan 8.290 nan 0.000 0.483 166 L N 0.510 121.748 121.223 0.025 0.000 2.292 166 L HA 0.690 5.026 4.340 -0.008 0.000 0.284 166 L C -0.904 175.813 176.870 -0.255 0.000 1.065 166 L CA -0.522 54.279 54.840 -0.066 0.000 0.806 166 L CB 0.939 42.917 42.059 -0.136 0.000 1.175 166 L HN 0.534 nan 8.230 nan 0.000 0.431 167 Y N 1.482 121.692 120.300 -0.149 0.000 2.534 167 Y HA 0.428 4.974 4.550 -0.007 0.000 0.345 167 Y C -0.375 175.368 175.900 -0.262 0.000 1.031 167 Y CA -0.727 57.288 58.100 -0.141 0.000 1.022 167 Y CB 1.785 40.193 38.460 -0.088 0.000 1.292 167 Y HN 0.232 nan 8.280 nan 0.000 0.459 168 F N 4.657 124.657 119.950 0.083 0.000 2.412 168 F HA 0.468 4.990 4.527 -0.008 0.000 0.348 168 F C 0.373 176.111 175.800 -0.103 0.000 1.102 168 F CA -0.640 57.337 58.000 -0.037 0.000 1.196 168 F CB 0.794 39.771 39.000 -0.038 0.000 1.144 168 F HN 0.196 nan 8.300 nan 0.000 0.541 169 I N 0.709 121.214 120.570 -0.109 0.000 2.934 169 I HA 0.573 4.738 4.170 -0.008 0.000 0.306 169 I C -1.509 174.365 176.117 -0.405 0.000 1.110 169 I CA -1.256 59.897 61.300 -0.244 0.000 1.019 169 I CB 2.148 39.989 38.000 -0.264 0.000 1.227 169 I HN 0.628 nan 8.210 nan 0.000 0.434 170 K N 4.584 124.840 120.400 -0.239 0.000 2.764 170 K HA 0.531 4.846 4.320 -0.008 0.000 0.239 170 K C -2.833 173.724 176.600 -0.072 0.000 1.048 170 K CA -1.359 54.830 56.287 -0.162 0.000 1.057 170 K CB 1.454 33.906 32.500 -0.080 0.000 1.251 170 K HN 0.392 nan 8.250 nan 0.000 0.524 171 P HA -0.057 nan 4.420 nan 0.000 0.266 171 P C 0.749 178.059 177.300 0.017 0.000 1.193 171 P CA 0.011 63.118 63.100 0.011 0.000 0.770 171 P CB 0.663 32.394 31.700 0.052 0.000 0.836 172 L N 2.145 123.373 121.223 0.009 0.000 2.034 172 L HA -0.262 4.073 4.340 -0.008 0.000 0.217 172 L C 1.977 178.857 176.870 0.017 0.000 1.077 172 L CA 2.026 56.872 54.840 0.009 0.000 0.769 172 L CB -0.820 41.243 42.059 0.006 0.000 0.890 172 L HN 0.436 nan 8.230 nan 0.000 0.435 173 K N -0.101 120.310 120.400 0.017 0.000 2.459 173 K HA 0.192 4.507 4.320 -0.008 0.000 0.193 173 K C 0.747 177.375 176.600 0.047 0.000 1.030 173 K CA 0.207 56.508 56.287 0.024 0.000 1.026 173 K CB 0.013 32.519 32.500 0.010 0.000 0.809 173 K HN 0.269 nan 8.250 nan 0.000 0.504 174 A N 1.829 124.692 122.820 0.071 0.000 2.440 174 A HA 0.062 4.377 4.320 -0.008 0.000 0.251 174 A C 0.625 178.263 177.584 0.089 0.000 1.089 174 A CA -0.377 51.730 52.037 0.118 0.000 0.779 174 A CB 0.235 19.369 19.000 0.222 0.000 1.022 174 A HN 0.159 nan 8.150 nan 0.000 0.492 175 N N 0.048 118.800 118.700 0.087 0.000 2.270 175 N HA -0.040 4.695 4.740 -0.008 0.000 0.181 175 N C 0.520 176.067 175.510 0.062 0.000 1.016 175 N CA 1.047 54.134 53.050 0.062 0.000 0.870 175 N CB -0.002 38.517 38.487 0.054 0.000 0.979 175 N HN 0.798 nan 8.380 nan 0.000 0.431 176 Q N 0.440 120.299 119.800 0.100 0.000 2.451 176 Q HA 0.195 4.530 4.340 -0.008 0.000 0.281 176 Q C -1.152 174.942 176.000 0.157 0.000 1.099 176 Q CA -0.788 55.071 55.803 0.093 0.000 0.806 176 Q CB 1.630 30.419 28.738 0.084 0.000 1.419 176 Q HN 0.194 nan 8.270 nan 0.000 0.427 177 Q N 1.629 121.467 119.800 0.064 0.000 2.454 177 Q HA 0.488 4.823 4.340 -0.008 0.000 0.247 177 Q C -0.958 175.173 176.000 0.218 0.000 1.028 177 Q CA -0.242 55.573 55.803 0.020 0.000 0.910 177 Q CB 0.492 29.172 28.738 -0.097 0.000 1.276 177 Q HN 0.507 nan 8.270 nan 0.000 0.489 178 F N -1.196 118.885 119.950 0.218 0.000 2.631 178 F HA 0.544 5.066 4.527 -0.008 0.000 0.308 178 F C -1.692 174.256 175.800 0.247 0.000 1.097 178 F CA -1.714 56.430 58.000 0.241 0.000 0.952 178 F CB 0.738 39.793 39.000 0.092 0.000 1.307 178 F HN 0.481 nan 8.300 nan 0.000 0.450 179 L N 3.351 124.731 121.223 0.261 0.000 2.397 179 L HA 0.744 5.079 4.340 -0.008 0.000 0.271 179 L C -0.321 176.561 176.870 0.020 0.000 1.148 179 L CA -0.299 54.468 54.840 -0.122 0.000 0.825 179 L CB 1.324 43.211 42.059 -0.287 0.000 1.117 179 L HN 0.781 nan 8.230 nan 0.000 0.456 180 V N 2.001 121.888 119.914 -0.044 0.000 3.159 180 V HA 0.475 4.591 4.120 -0.008 0.000 0.308 180 V C -1.234 174.884 176.094 0.039 0.000 1.190 180 V CA -1.100 61.215 62.300 0.025 0.000 1.037 180 V CB 1.410 33.297 31.823 0.107 0.000 1.060 180 V HN 0.651 nan 8.190 nan 0.000 0.437 181 Y N 1.587 121.852 120.300 -0.059 0.000 2.327 181 Y HA 0.663 5.208 4.550 -0.008 0.000 0.336 181 Y C -0.026 175.951 175.900 0.129 0.000 1.035 181 Y CA -0.438 57.685 58.100 0.039 0.000 1.165 181 Y CB 0.825 39.309 38.460 0.041 0.000 1.181 181 Y HN 0.932 nan 8.280 nan 0.000 0.494 182 c N 6.779 125.148 118.600 -0.384 0.000 2.295 182 c HA 0.287 4.853 4.570 -0.008 0.000 0.331 182 c C -0.046 173.718 174.090 -0.544 0.000 1.280 182 c CA -0.866 55.270 56.329 -0.322 0.000 1.746 182 c CB 0.206 42.505 42.510 -0.353 0.000 2.328 182 c HN 0.803 nan 8.230 nan 0.000 0.521 183 E N 3.430 123.529 120.200 -0.168 0.000 2.115 183 E HA 0.504 4.849 4.350 -0.008 0.000 0.282 183 E C -1.145 175.497 176.600 0.070 0.000 0.987 183 E CA -0.141 56.251 56.400 -0.012 0.000 0.797 183 E CB 0.573 30.378 29.700 0.177 0.000 1.086 183 E HN 0.642 nan 8.360 nan 0.000 0.397 184 I N 4.835 125.403 120.570 -0.002 0.000 2.389 184 I HA 0.179 4.345 4.170 -0.008 0.000 0.288 184 I C -0.077 176.059 176.117 0.033 0.000 0.999 184 I CA -0.936 60.359 61.300 -0.007 0.000 1.129 184 I CB 1.388 39.328 38.000 -0.100 0.000 1.288 184 I HN 0.535 nan 8.210 nan 0.000 0.444 185 D N 4.369 124.807 120.400 0.063 0.000 2.529 185 D HA 0.215 4.851 4.640 -0.008 0.000 0.273 185 D C 1.271 177.582 176.300 0.019 0.000 1.197 185 D CA -0.726 53.308 54.000 0.056 0.000 1.070 185 D CB 0.872 41.732 40.800 0.100 0.000 1.134 185 D HN 0.518 nan 8.370 nan 0.000 0.590 186 G N -1.470 107.339 108.800 0.015 0.000 2.708 186 G HA2 -0.059 3.896 3.960 -0.008 0.000 0.210 186 G HA3 -0.059 3.896 3.960 -0.008 0.000 0.210 186 G C 0.634 175.529 174.900 -0.008 0.000 1.141 186 G CA 0.226 45.327 45.100 0.001 0.000 0.788 186 G HN 0.364 nan 8.290 nan 0.000 0.531 187 S N -0.657 115.038 115.700 -0.009 0.000 2.593 187 S HA 0.402 4.867 4.470 -0.008 0.000 0.236 187 S C 1.586 176.158 174.600 -0.046 0.000 0.991 187 S CA 0.334 58.519 58.200 -0.025 0.000 0.963 187 S CB 0.665 63.853 63.200 -0.019 0.000 0.865 187 S HN 1.026 nan 8.310 nan 0.000 0.488 188 G N 2.393 111.164 108.800 -0.050 0.000 2.143 188 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.249 188 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.249 188 G C -0.339 174.493 174.900 -0.113 0.000 0.981 188 G CA -0.315 44.739 45.100 -0.078 0.000 0.665 188 G HN 0.578 nan 8.290 nan 0.000 0.528 189 N N 0.603 119.238 118.700 -0.107 0.000 2.470 189 N HA 0.492 5.227 4.740 -0.008 0.000 0.268 189 N C 0.472 175.873 175.510 -0.181 0.000 1.136 189 N CA 0.563 53.493 53.050 -0.200 0.000 0.961 189 N CB 1.202 39.574 38.487 -0.192 0.000 1.067 189 N HN 0.404 nan 8.380 nan 0.000 0.468 190 G N 2.001 110.640 108.800 -0.267 0.000 2.603 190 G HA2 0.285 4.241 3.960 -0.008 0.000 0.324 190 G HA3 0.285 4.241 3.960 -0.008 0.000 0.324 190 G C -1.133 173.654 174.900 -0.189 0.000 1.178 190 G CA -0.607 44.380 45.100 -0.189 0.000 1.023 190 G HN 0.495 nan 8.290 nan 0.000 0.482 191 W N 1.784 123.048 121.300 -0.060 0.000 2.316 191 W HA 0.429 5.084 4.660 -0.008 0.000 0.311 191 W C 0.457 176.994 176.519 0.029 0.000 1.217 191 W CA -0.379 56.967 57.345 0.002 0.000 1.199 191 W CB 1.454 30.918 29.460 0.007 0.000 1.202 191 W HN 0.259 nan 8.180 nan 0.000 0.528 192 T N 3.230 117.983 114.554 0.331 0.000 2.733 192 T HA 0.322 4.668 4.350 -0.008 0.000 0.294 192 T C -0.221 174.690 174.700 0.352 0.000 0.956 192 T CA -0.614 61.660 62.100 0.291 0.000 0.987 192 T CB 0.435 69.465 68.868 0.271 0.000 0.920 192 T HN 0.078 nan 8.240 nan 0.000 0.470 193 V N 5.700 125.831 119.914 0.361 0.000 2.406 193 V HA 0.257 4.372 4.120 -0.008 0.000 0.272 193 V C 0.591 176.933 176.094 0.414 0.000 1.043 193 V CA -0.390 62.106 62.300 0.327 0.000 0.915 193 V CB 0.149 32.249 31.823 0.461 0.000 0.988 193 V HN 0.968 nan 8.190 nan 0.000 0.466 194 F N 1.716 121.757 119.950 0.151 0.000 2.720 194 F HA 0.487 5.009 4.527 -0.008 0.000 0.301 194 F C 0.442 176.089 175.800 -0.255 0.000 1.103 194 F CA -0.062 57.944 58.000 0.010 0.000 1.291 194 F CB 0.344 39.245 39.000 -0.165 0.000 1.086 194 F HN 0.440 nan 8.300 nan 0.000 0.592 195 Q N 1.817 121.311 119.800 -0.511 0.000 2.340 195 Q HA 0.442 4.777 4.340 -0.008 0.000 0.276 195 Q C -2.014 173.618 176.000 -0.613 0.000 1.048 195 Q CA -0.547 54.989 55.803 -0.444 0.000 0.832 195 Q CB 2.749 31.547 28.738 0.098 0.000 1.373 195 Q HN 0.281 nan 8.270 nan 0.000 0.409 196 K N 2.234 122.240 120.400 -0.655 0.000 2.535 196 K HA 0.526 4.842 4.320 -0.008 0.000 0.251 196 K C -1.569 174.896 176.600 -0.225 0.000 0.942 196 K CA -0.444 55.566 56.287 -0.461 0.000 0.798 196 K CB 1.190 33.353 32.500 -0.562 0.000 1.267 196 K HN 0.442 nan 8.250 nan 0.000 0.434 197 R N 4.466 124.861 120.500 -0.176 0.000 2.670 197 R HA 0.571 4.906 4.340 -0.008 0.000 0.289 197 R C -0.084 176.172 176.300 -0.072 0.000 0.965 197 R CA -0.675 55.355 56.100 -0.117 0.000 0.899 197 R CB 1.247 31.488 30.300 -0.099 0.000 1.173 197 R HN 0.768 nan 8.270 nan 0.000 0.456 198 L N 0.164 121.331 121.223 -0.093 0.000 3.174 198 L HA 0.089 4.425 4.340 -0.008 0.000 0.313 198 L C 0.015 176.773 176.870 -0.186 0.000 1.021 198 L CA 0.507 55.282 54.840 -0.109 0.000 1.269 198 L CB 0.640 42.634 42.059 -0.109 0.000 2.173 198 L HN 0.627 nan 8.230 nan 0.000 0.591 199 D N -1.879 118.207 120.400 -0.524 0.000 2.520 199 D HA 0.123 4.758 4.640 -0.008 0.000 0.386 199 D C 1.074 176.815 176.300 -0.933 0.000 1.267 199 D CA 0.730 54.387 54.000 -0.571 0.000 0.958 199 D CB 0.232 40.907 40.800 -0.207 0.000 1.462 199 D HN 0.134 nan 8.370 nan 0.000 0.438 200 G N 0.772 108.797 108.800 -1.292 0.000 2.136 200 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.242 200 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.242 200 G C 1.134 175.910 174.900 -0.206 0.000 0.989 200 G CA 0.998 45.677 45.100 -0.702 0.000 0.682 200 G HN 0.920 nan 8.290 nan 0.000 0.522 201 S N -1.786 113.825 115.700 -0.149 0.000 2.453 201 S HA 0.392 4.857 4.470 -0.008 0.000 0.231 201 S C 0.874 175.513 174.600 0.065 0.000 1.005 201 S CA 0.950 59.134 58.200 -0.026 0.000 0.949 201 S CB 0.566 63.754 63.200 -0.020 0.000 0.774 201 S HN 0.916 nan 8.310 nan 0.000 0.510 202 V N 2.461 122.463 119.914 0.146 0.000 2.459 202 V HA 0.410 4.525 4.120 -0.008 0.000 0.295 202 V C -0.614 175.654 176.094 0.289 0.000 1.029 202 V CA -1.000 61.438 62.300 0.230 0.000 0.874 202 V CB 1.650 33.665 31.823 0.320 0.000 0.985 202 V HN 0.216 nan 8.190 nan 0.000 0.438 203 D N 2.457 122.932 120.400 0.126 0.000 2.343 203 D HA 0.233 4.869 4.640 -0.008 0.000 0.255 203 D C 0.005 176.301 176.300 -0.007 0.000 1.187 203 D CA 0.081 54.133 54.000 0.087 0.000 0.875 203 D CB 0.900 41.688 40.800 -0.021 0.000 1.136 203 D HN 0.373 nan 8.370 nan 0.000 0.469 204 F N 1.984 121.935 119.950 0.003 0.000 2.664 204 F HA 0.185 4.708 4.527 -0.008 0.000 0.303 204 F C 1.380 177.215 175.800 0.059 0.000 1.092 204 F CA -0.257 57.777 58.000 0.058 0.000 1.305 204 F CB 0.248 39.380 39.000 0.218 0.000 1.054 204 F HN 0.195 nan 8.300 nan 0.000 0.565 205 K N 2.269 122.738 120.400 0.114 0.000 2.150 205 K HA 0.145 4.460 4.320 -0.008 0.000 0.261 205 K C -0.337 176.295 176.600 0.054 0.000 1.127 205 K CA 0.072 56.438 56.287 0.131 0.000 0.989 205 K CB -0.143 32.403 32.500 0.076 0.000 1.475 205 K HN -0.103 nan 8.250 nan 0.000 0.391 206 K N 1.832 122.308 120.400 0.126 0.000 2.400 206 K HA 0.222 4.537 4.320 -0.008 0.000 0.246 206 K C -0.299 176.499 176.600 0.330 0.000 0.995 206 K CA -0.990 55.270 56.287 -0.045 0.000 0.840 206 K CB 1.474 33.454 32.500 -0.866 0.000 1.293 206 K HN 0.591 nan 8.250 nan 0.000 0.445 207 N N -0.855 117.992 118.700 0.246 0.000 2.418 207 N HA 0.070 4.806 4.740 -0.008 0.000 0.283 207 N C 0.997 176.659 175.510 0.253 0.000 1.267 207 N CA -0.557 52.605 53.050 0.186 0.000 0.975 207 N CB 0.213 38.762 38.487 0.103 0.000 1.167 207 N HN 0.706 nan 8.380 nan 0.000 0.581 208 W N 0.080 121.369 121.300 -0.019 0.000 2.333 208 W HA -0.138 4.517 4.660 -0.008 0.000 0.316 208 W C 1.249 177.839 176.519 0.118 0.000 1.215 208 W CA 1.072 58.461 57.345 0.072 0.000 1.278 208 W CB -0.139 29.308 29.460 -0.022 0.000 1.154 208 W HN 0.347 nan 8.180 nan 0.000 0.486 209 I N 1.168 121.842 120.570 0.172 0.000 2.163 209 I HA -0.331 3.834 4.170 -0.008 0.000 0.243 209 I C 2.439 178.565 176.117 0.014 0.000 1.085 209 I CA 1.719 63.064 61.300 0.075 0.000 1.347 209 I CB -1.419 36.648 38.000 0.112 0.000 1.044 209 I HN 0.182 nan 8.210 nan 0.000 0.408 210 Q N -0.402 119.423 119.800 0.042 0.000 2.084 210 Q HA -0.222 4.113 4.340 -0.008 0.000 0.202 210 Q C 2.256 178.322 176.000 0.111 0.000 0.978 210 Q CA 1.674 57.498 55.803 0.035 0.000 0.844 210 Q CB -0.250 28.428 28.738 -0.100 0.000 0.898 210 Q HN 0.469 nan 8.270 nan 0.000 0.426 211 Y N 0.921 121.256 120.300 0.059 0.000 2.314 211 Y HA -0.161 4.385 4.550 -0.008 0.000 0.293 211 Y C 2.350 178.102 175.900 -0.247 0.000 1.129 211 Y CA 1.165 59.240 58.100 -0.042 0.000 1.201 211 Y CB 0.032 38.353 38.460 -0.232 0.000 0.999 211 Y HN 0.010 nan 8.280 nan 0.000 0.541 212 K N 0.222 120.451 120.400 -0.286 0.000 2.026 212 K HA -0.174 4.141 4.320 -0.008 0.000 0.208 212 K C 1.444 177.907 176.600 -0.227 0.000 1.048 212 K CA 1.769 57.818 56.287 -0.396 0.000 0.929 212 K CB 0.094 32.414 32.500 -0.300 0.000 0.713 212 K HN 0.175 nan 8.250 nan 0.000 0.439 213 E N -0.317 119.821 120.200 -0.103 0.000 2.364 213 E HA 0.125 4.470 4.350 -0.008 0.000 0.196 213 E C 0.611 177.163 176.600 -0.080 0.000 0.990 213 E CA 0.746 57.095 56.400 -0.085 0.000 0.886 213 E CB 0.857 30.537 29.700 -0.033 0.000 0.866 213 E HN 0.495 nan 8.360 nan 0.000 0.493 214 G N 1.270 110.066 108.800 -0.007 0.000 2.629 214 G HA2 0.032 3.987 3.960 -0.008 0.000 0.686 214 G HA3 0.032 3.987 3.960 -0.008 0.000 0.686 214 G C -0.620 174.298 174.900 0.029 0.000 1.232 214 G CA -0.482 44.590 45.100 -0.048 0.000 0.803 214 G HN 0.143 nan 8.290 nan 0.000 0.638 215 F N -1.237 118.672 119.950 -0.069 0.000 2.789 215 F HA 0.925 5.447 4.527 -0.007 0.000 0.319 215 F C 0.859 176.580 175.800 -0.131 0.000 1.168 215 F CA -0.166 57.733 58.000 -0.168 0.000 0.934 215 F CB 0.860 39.694 39.000 -0.276 0.000 1.375 215 F HN 2.520 nan 8.300 nan 0.000 0.480 216 G N 0.589 109.414 108.800 0.041 0.000 2.681 216 G HA2 0.124 4.080 3.960 -0.008 0.000 0.220 216 G HA3 0.124 4.080 3.960 -0.008 0.000 0.220 216 G C -1.781 172.957 174.900 -0.270 0.000 1.353 216 G CA -0.209 44.885 45.100 -0.010 0.000 0.872 216 G HN 1.295 nan 8.290 nan 0.000 0.557 217 H N -1.518 117.619 119.070 0.112 0.000 2.821 217 H HA 0.726 5.277 4.556 -0.008 0.000 0.373 217 H C 0.004 175.301 175.328 -0.053 0.000 1.165 217 H CA -0.729 55.331 56.048 0.020 0.000 1.154 217 H CB 1.588 31.366 29.762 0.027 0.000 1.765 217 H HN 0.543 nan 8.280 nan 0.000 0.549 218 L N 1.841 123.042 121.223 -0.036 0.000 2.307 218 L HA 0.586 4.922 4.340 -0.008 0.000 0.284 218 L C -0.364 176.485 176.870 -0.035 0.000 1.023 218 L CA -0.631 54.105 54.840 -0.173 0.000 0.810 218 L CB 1.478 43.375 42.059 -0.269 0.000 1.231 218 L HN 0.686 nan 8.230 nan 0.000 0.423 219 S N 0.964 116.657 115.700 -0.012 0.000 2.536 219 S HA 0.543 5.008 4.470 -0.008 0.000 0.287 219 S C -2.410 172.257 174.600 0.112 0.000 1.101 219 S CA -1.449 56.766 58.200 0.024 0.000 0.950 219 S CB 2.174 65.377 63.200 0.005 0.000 1.056 219 S HN 0.292 nan 8.310 nan 0.000 0.481 220 P HA -0.048 nan 4.420 nan 0.000 0.220 220 P C 1.391 178.842 177.300 0.251 0.000 1.148 220 P CA 1.303 64.502 63.100 0.165 0.000 0.803 220 P CB -0.230 31.498 31.700 0.046 0.000 0.782 221 T N -5.465 109.172 114.554 0.137 0.000 3.100 221 T HA 0.267 4.613 4.350 -0.008 0.000 0.253 221 T C 1.433 176.155 174.700 0.037 0.000 1.118 221 T CA 0.340 62.500 62.100 0.100 0.000 1.058 221 T CB -1.055 67.835 68.868 0.037 0.000 0.953 221 T HN 0.209 nan 8.240 nan 0.000 0.515 222 G N 2.152 110.888 108.800 -0.106 0.000 2.323 222 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.292 222 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.292 222 G C 0.500 175.270 174.900 -0.215 0.000 1.040 222 G CA 0.600 45.408 45.100 -0.487 0.000 0.942 222 G HN 1.033 nan 8.290 nan 0.000 0.506 223 T N -2.840 111.652 114.554 -0.104 0.000 3.182 223 T HA 0.518 4.863 4.350 -0.008 0.000 0.277 223 T C 0.667 175.350 174.700 -0.028 0.000 1.013 223 T CA 0.746 62.810 62.100 -0.061 0.000 0.900 223 T CB 0.686 69.531 68.868 -0.038 0.000 1.098 223 T HN 1.220 nan 8.240 nan 0.000 0.543 224 T N -0.889 113.672 114.554 0.012 0.000 2.908 224 T HA 0.607 4.952 4.350 -0.008 0.000 0.290 224 T C -0.804 174.000 174.700 0.173 0.000 1.034 224 T CA -0.919 61.237 62.100 0.093 0.000 1.010 224 T CB 2.252 71.203 68.868 0.137 0.000 1.068 224 T HN 0.207 nan 8.240 nan 0.000 0.481 225 E N 1.203 121.516 120.200 0.188 0.000 2.283 225 E HA 0.588 4.933 4.350 -0.008 0.000 0.278 225 E C -0.885 175.942 176.600 0.378 0.000 1.027 225 E CA -0.622 55.910 56.400 0.221 0.000 0.843 225 E CB 0.968 30.818 29.700 0.250 0.000 1.062 225 E HN 0.678 nan 8.360 nan 0.000 0.401 226 F N -0.391 119.688 119.950 0.216 0.000 2.719 226 F HA 0.471 4.993 4.527 -0.008 0.000 0.309 226 F C -1.925 173.921 175.800 0.077 0.000 1.138 226 F CA -1.262 56.763 58.000 0.041 0.000 0.943 226 F CB 1.146 40.122 39.000 -0.040 0.000 1.304 226 F HN 0.488 nan 8.300 nan 0.000 0.445 227 W N 5.640 126.680 121.300 -0.433 0.000 2.471 227 W HA 0.399 5.054 4.660 -0.008 0.000 0.318 227 W C -0.262 176.163 176.519 -0.157 0.000 1.034 227 W CA -0.952 56.150 57.345 -0.406 0.000 1.224 227 W CB 2.133 30.950 29.460 -1.073 0.000 1.335 227 W HN 0.884 nan 8.180 nan 0.000 0.452 228 L N 5.523 126.542 121.223 -0.341 0.000 2.131 228 L HA 0.178 4.513 4.340 -0.008 0.000 0.210 228 L C 0.817 177.453 176.870 -0.389 0.000 1.092 228 L CA 2.496 57.207 54.840 -0.215 0.000 0.759 228 L CB -0.686 41.352 42.059 -0.036 0.000 0.903 228 L HN 0.676 nan 8.230 nan 0.000 0.435 229 G N -1.308 107.104 108.800 -0.648 0.000 3.014 229 G HA2 -0.192 3.764 3.960 -0.008 0.000 0.683 229 G HA3 -0.192 3.764 3.960 -0.008 0.000 0.683 229 G C 0.075 174.703 174.900 -0.452 0.000 1.271 229 G CA -0.131 44.769 45.100 -0.333 0.000 0.843 229 G HN 0.111 nan 8.290 nan 0.000 0.612 230 N N 0.443 118.870 118.700 -0.456 0.000 2.149 230 N HA -0.109 4.626 4.740 -0.008 0.000 0.188 230 N C 1.990 177.000 175.510 -0.834 0.000 1.019 230 N CA 1.593 54.128 53.050 -0.858 0.000 0.857 230 N CB -0.029 37.443 38.487 -1.692 0.000 0.997 230 N HN 0.783 nan 8.380 nan 0.000 0.426 231 E N 1.476 121.293 120.200 -0.638 0.000 2.077 231 E HA -0.095 4.251 4.350 -0.008 0.000 0.193 231 E C 1.561 178.044 176.600 -0.196 0.000 0.989 231 E CA 1.407 57.682 56.400 -0.208 0.000 0.800 231 E CB 0.019 29.665 29.700 -0.091 0.000 0.746 231 E HN 0.286 nan 8.360 nan 0.000 0.452 232 K N 0.106 120.263 120.400 -0.404 0.000 2.057 232 K HA -0.085 4.231 4.320 -0.008 0.000 0.207 232 K C 2.068 178.509 176.600 -0.264 0.000 1.049 232 K CA 1.475 57.449 56.287 -0.523 0.000 0.931 232 K CB -0.213 31.762 32.500 -0.876 0.000 0.714 232 K HN 0.190 nan 8.250 nan 0.000 0.440 233 I N 0.903 121.288 120.570 -0.309 0.000 2.226 233 I HA -0.263 3.902 4.170 -0.008 0.000 0.245 233 I C 2.498 178.514 176.117 -0.169 0.000 1.100 233 I CA 1.766 62.892 61.300 -0.289 0.000 1.374 233 I CB -1.483 36.218 38.000 -0.499 0.000 1.057 233 I HN 0.282 nan 8.210 nan 0.000 0.413 234 H N 1.808 120.764 119.070 -0.190 0.000 2.290 234 H HA -0.138 4.414 4.556 -0.008 0.000 0.298 234 H C 2.199 177.482 175.328 -0.074 0.000 1.087 234 H CA 1.844 57.839 56.048 -0.088 0.000 1.291 234 H CB -0.440 29.360 29.762 0.063 0.000 1.369 234 H HN 0.221 nan 8.280 nan 0.000 0.492 235 L N -0.386 120.668 121.223 -0.281 0.000 2.042 235 L HA -0.159 4.176 4.340 -0.008 0.000 0.210 235 L C 2.618 179.384 176.870 -0.172 0.000 1.076 235 L CA 1.507 56.201 54.840 -0.244 0.000 0.749 235 L CB -0.385 41.663 42.059 -0.018 0.000 0.893 235 L HN 0.340 nan 8.230 nan 0.000 0.432 236 I N -0.570 119.928 120.570 -0.119 0.000 2.252 236 I HA -0.236 3.929 4.170 -0.008 0.000 0.245 236 I C 2.584 178.439 176.117 -0.438 0.000 1.102 236 I CA 1.568 62.765 61.300 -0.172 0.000 1.385 236 I CB -0.302 37.642 38.000 -0.093 0.000 1.064 236 I HN 0.294 nan 8.210 nan 0.000 0.414 237 S N -0.840 114.610 115.700 -0.417 0.000 2.562 237 S HA -0.028 4.437 4.470 -0.008 0.000 0.221 237 S C 1.482 175.932 174.600 -0.250 0.000 0.975 237 S CA 0.699 58.629 58.200 -0.450 0.000 0.918 237 S CB -0.608 62.434 63.200 -0.263 0.000 0.772 237 S HN 0.534 nan 8.310 nan 0.000 0.531 238 T N -1.345 113.058 114.554 -0.251 0.000 3.228 238 T HA 0.327 4.672 4.350 -0.008 0.000 0.278 238 T C 0.077 174.708 174.700 -0.115 0.000 1.014 238 T CA -0.601 61.395 62.100 -0.174 0.000 0.904 238 T CB -0.266 68.462 68.868 -0.233 0.000 1.110 238 T HN 0.341 nan 8.240 nan 0.000 0.541 239 Q N 2.695 122.444 119.800 -0.084 0.000 2.349 239 Q HA 0.217 4.552 4.340 -0.008 0.000 0.287 239 Q C 0.230 176.240 176.000 0.018 0.000 1.044 239 Q CA -0.099 55.692 55.803 -0.019 0.000 0.918 239 Q CB 0.514 29.267 28.738 0.024 0.000 1.242 239 Q HN 0.657 nan 8.270 nan 0.000 0.405 240 S N 1.309 117.017 115.700 0.015 0.000 2.509 240 S HA 0.306 4.771 4.470 -0.008 0.000 0.287 240 S C 0.553 175.174 174.600 0.036 0.000 1.248 240 S CA -0.225 57.988 58.200 0.021 0.000 1.089 240 S CB 0.654 63.864 63.200 0.016 0.000 0.900 240 S HN 0.937 nan 8.310 nan 0.000 0.496 241 A N 3.056 125.901 122.820 0.041 0.000 2.667 241 A HA -0.149 4.166 4.320 -0.008 0.000 0.298 241 A C 0.131 177.753 177.584 0.063 0.000 1.483 241 A CA 0.790 52.856 52.037 0.049 0.000 0.738 241 A CB -2.405 16.616 19.000 0.036 0.000 1.067 241 A HN 1.038 nan 8.150 nan 0.000 0.451 242 I N 0.175 120.801 120.570 0.094 0.000 2.583 242 I HA 0.268 4.434 4.170 -0.008 0.000 0.276 242 I C -2.470 173.760 176.117 0.188 0.000 1.089 242 I CA -2.014 59.360 61.300 0.123 0.000 1.103 242 I CB 1.849 39.941 38.000 0.152 0.000 1.209 242 I HN 0.071 nan 8.210 nan 0.000 0.484 243 P HA 0.084 nan 4.420 nan 0.000 0.267 243 P C -1.207 176.215 177.300 0.204 0.000 1.205 243 P CA 0.379 63.584 63.100 0.176 0.000 0.765 243 P CB 0.340 32.145 31.700 0.176 0.000 0.828 244 Y N 1.355 121.724 120.300 0.115 0.000 2.528 244 Y HA 0.648 5.194 4.550 -0.006 0.000 0.335 244 Y C 0.242 176.240 175.900 0.165 0.000 1.093 244 Y CA -0.538 57.661 58.100 0.164 0.000 1.134 244 Y CB 1.811 40.399 38.460 0.213 0.000 1.253 244 Y HN 0.395 nan 8.280 nan 0.000 0.478 245 A N 2.580 125.568 122.820 0.280 0.000 2.401 245 A HA 0.706 5.021 4.320 -0.008 0.000 0.310 245 A C -2.135 175.619 177.584 0.283 0.000 1.075 245 A CA -0.672 51.510 52.037 0.242 0.000 0.746 245 A CB 1.301 20.477 19.000 0.292 0.000 1.277 245 A HN 0.647 nan 8.150 nan 0.000 0.425 246 L N 1.247 122.575 121.223 0.175 0.000 2.322 246 L HA 0.771 5.106 4.340 -0.008 0.000 0.281 246 L C -0.053 176.899 176.870 0.136 0.000 1.014 246 L CA -0.323 54.530 54.840 0.022 0.000 0.815 246 L CB 1.430 43.267 42.059 -0.370 0.000 1.247 246 L HN 0.755 nan 8.230 nan 0.000 0.421 247 R N 4.009 124.569 120.500 0.100 0.000 2.387 247 R HA 0.710 5.045 4.340 -0.008 0.000 0.314 247 R C -1.742 174.425 176.300 -0.222 0.000 0.958 247 R CA -0.658 55.391 56.100 -0.084 0.000 0.846 247 R CB 1.603 31.740 30.300 -0.272 0.000 1.147 247 R HN 0.606 nan 8.270 nan 0.000 0.447 248 V N 5.256 125.023 119.914 -0.245 0.000 2.370 248 V HA 0.233 4.348 4.120 -0.008 0.000 0.279 248 V C -0.390 175.428 176.094 -0.461 0.000 1.029 248 V CA -0.480 61.593 62.300 -0.380 0.000 0.870 248 V CB 1.358 32.851 31.823 -0.550 0.000 0.984 248 V HN 0.857 nan 8.190 nan 0.000 0.451 249 E N 6.222 126.161 120.200 -0.436 0.000 2.187 249 E HA 0.779 5.124 4.350 -0.008 0.000 0.268 249 E C -1.484 174.874 176.600 -0.403 0.000 0.896 249 E CA -0.865 55.277 56.400 -0.430 0.000 0.766 249 E CB 2.235 31.710 29.700 -0.375 0.000 1.142 249 E HN 0.474 nan 8.360 nan 0.000 0.408 250 L N 1.689 122.643 121.223 -0.448 0.000 2.354 250 L HA 0.561 4.896 4.340 -0.008 0.000 0.269 250 L C -0.334 176.425 176.870 -0.185 0.000 1.005 250 L CA -0.902 53.748 54.840 -0.316 0.000 0.819 250 L CB 2.054 43.898 42.059 -0.359 0.000 1.311 250 L HN 0.692 nan 8.230 nan 0.000 0.423 251 E N 1.330 121.525 120.200 -0.008 0.000 2.234 251 E HA 0.256 4.602 4.350 -0.008 0.000 0.266 251 E C -1.497 175.198 176.600 0.158 0.000 0.877 251 E CA -0.703 55.738 56.400 0.069 0.000 0.758 251 E CB 1.921 31.579 29.700 -0.070 0.000 1.170 251 E HN 0.673 nan 8.360 nan 0.000 0.415 252 D N 1.958 122.529 120.400 0.285 0.000 2.478 252 D HA 0.049 4.684 4.640 -0.008 0.000 0.274 252 D C 0.287 176.616 176.300 0.048 0.000 1.234 252 D CA -0.320 53.829 54.000 0.248 0.000 1.069 252 D CB 0.214 41.100 40.800 0.143 0.000 1.113 252 D HN 0.531 nan 8.370 nan 0.000 0.571 253 W N -1.141 120.297 121.300 0.231 0.000 3.256 253 W HA 0.242 4.898 4.660 -0.007 0.000 0.269 253 W C 0.786 177.369 176.519 0.106 0.000 1.310 253 W CA -0.330 57.096 57.345 0.135 0.000 1.673 253 W CB -0.104 29.413 29.460 0.094 0.000 1.115 253 W HN 0.228 nan 8.180 nan 0.000 0.686 254 N N -0.188 118.649 118.700 0.229 0.000 2.275 254 N HA 0.131 4.866 4.740 -0.008 0.000 0.236 254 N C 1.358 176.923 175.510 0.093 0.000 1.154 254 N CA 0.810 53.946 53.050 0.143 0.000 0.866 254 N CB 0.774 39.327 38.487 0.109 0.000 1.093 254 N HN 0.151 nan 8.380 nan 0.000 0.515 255 G N 1.475 110.318 108.800 0.072 0.000 2.168 255 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.263 255 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.263 255 G C 0.186 175.126 174.900 0.068 0.000 0.977 255 G CA 0.011 45.138 45.100 0.045 0.000 0.659 255 G HN 0.324 nan 8.290 nan 0.000 0.533 256 R N 0.862 121.436 120.500 0.124 0.000 2.410 256 R HA 0.547 4.882 4.340 -0.008 0.000 0.288 256 R C 0.634 177.088 176.300 0.258 0.000 1.051 256 R CA 0.537 56.749 56.100 0.187 0.000 1.021 256 R CB 0.830 31.273 30.300 0.239 0.000 1.032 256 R HN 0.389 nan 8.270 nan 0.000 0.481 257 T N -1.398 113.226 114.554 0.118 0.000 2.912 257 T HA 0.643 4.988 4.350 -0.008 0.000 0.288 257 T C -0.238 174.300 174.700 -0.270 0.000 1.030 257 T CA -0.845 61.215 62.100 -0.067 0.000 1.020 257 T CB 1.864 70.662 68.868 -0.118 0.000 1.056 257 T HN 0.599 nan 8.240 nan 0.000 0.480 258 S N 0.327 115.647 115.700 -0.633 0.000 2.607 258 S HA 0.871 5.336 4.470 -0.008 0.000 0.273 258 S C -0.558 173.659 174.600 -0.639 0.000 1.148 258 S CA -0.665 57.081 58.200 -0.758 0.000 0.833 258 S CB 1.588 63.883 63.200 -1.510 0.000 1.130 258 S HN 1.431 nan 8.310 nan 0.000 0.470 259 T N -1.919 112.345 114.554 -0.484 0.000 2.906 259 T HA 0.892 5.237 4.350 -0.008 0.000 0.295 259 T C -0.693 173.822 174.700 -0.308 0.000 1.075 259 T CA -0.704 61.152 62.100 -0.407 0.000 1.005 259 T CB 1.458 70.142 68.868 -0.307 0.000 1.136 259 T HN 1.800 nan 8.240 nan 0.000 0.498 260 A N 1.579 124.232 122.820 -0.280 0.000 2.408 260 A HA 0.698 5.013 4.320 -0.008 0.000 0.295 260 A C -1.536 175.937 177.584 -0.184 0.000 1.040 260 A CA -0.802 51.178 52.037 -0.095 0.000 0.707 260 A CB 1.309 20.403 19.000 0.155 0.000 1.235 260 A HN 0.785 nan 8.150 nan 0.000 0.418 261 D N 0.767 120.945 120.400 -0.371 0.000 2.256 261 D HA 0.587 5.223 4.640 -0.008 0.000 0.246 261 D C -1.404 174.510 176.300 -0.643 0.000 1.042 261 D CA 0.510 54.311 54.000 -0.331 0.000 0.841 261 D CB 1.177 41.846 40.800 -0.219 0.000 1.223 261 D HN 0.405 nan 8.370 nan 0.000 0.470 262 Y N 0.318 120.562 120.300 -0.092 0.000 2.338 262 Y HA 0.554 5.100 4.550 -0.007 0.000 0.333 262 Y C 0.307 176.079 175.900 -0.214 0.000 0.968 262 Y CA -1.114 56.879 58.100 -0.178 0.000 1.123 262 Y CB 1.804 40.127 38.460 -0.227 0.000 1.165 262 Y HN 0.373 nan 8.280 nan 0.000 0.452 263 A N 4.319 126.908 122.820 -0.384 0.000 2.304 263 A HA 0.666 4.981 4.320 -0.008 0.000 0.301 263 A C 0.265 177.553 177.584 -0.493 0.000 1.132 263 A CA -0.622 50.890 52.037 -0.874 0.000 0.819 263 A CB 0.207 18.156 19.000 -1.751 0.000 1.094 263 A HN 0.905 nan 8.150 nan 0.000 0.492 264 M N 0.623 119.962 119.600 -0.436 0.000 2.360 264 M HA -0.171 4.304 4.480 -0.008 0.000 0.202 264 M C -0.346 176.011 176.300 0.094 0.000 0.390 264 M CA 0.458 55.693 55.300 -0.107 0.000 0.470 264 M CB -2.533 30.006 32.600 -0.100 0.000 1.637 264 M HN 0.747 nan 8.290 nan 0.000 0.885 265 F N 2.536 122.520 119.950 0.056 0.000 2.538 265 F HA 0.420 4.942 4.527 -0.008 0.000 0.371 265 F C 0.473 176.321 175.800 0.080 0.000 1.087 265 F CA 0.760 58.835 58.000 0.125 0.000 1.250 265 F CB 0.494 39.606 39.000 0.187 0.000 1.110 265 F HN 0.185 nan 8.300 nan 0.000 0.570 266 K N 4.963 124.922 120.400 -0.735 0.000 2.501 266 K HA 0.555 4.870 4.320 -0.008 0.000 0.252 266 K C -1.735 174.401 176.600 -0.773 0.000 0.934 266 K CA -0.998 54.913 56.287 -0.627 0.000 0.797 266 K CB 2.612 34.965 32.500 -0.243 0.000 1.270 266 K HN 0.394 nan 8.250 nan 0.000 0.431 267 V N 2.081 121.676 119.914 -0.532 0.000 2.417 267 V HA 0.421 4.536 4.120 -0.008 0.000 0.291 267 V C 0.597 176.752 176.094 0.101 0.000 1.024 267 V CA -0.613 61.563 62.300 -0.206 0.000 0.861 267 V CB 1.525 33.291 31.823 -0.096 0.000 0.985 267 V HN 0.945 nan 8.190 nan 0.000 0.436 268 G N 5.930 114.778 108.800 0.081 0.000 2.621 268 G HA2 0.509 4.464 3.960 -0.008 0.000 0.271 268 G HA3 0.509 4.464 3.960 -0.008 0.000 0.271 268 G C -2.538 172.202 174.900 -0.265 0.000 1.236 268 G CA -0.998 44.112 45.100 0.017 0.000 0.958 268 G HN 0.555 nan 8.290 nan 0.000 0.512 269 P HA 0.135 nan 4.420 nan 0.000 0.276 269 P C 0.472 177.335 177.300 -0.727 0.000 1.261 269 P CA -0.295 62.284 63.100 -0.869 0.000 0.800 269 P CB 1.460 32.867 31.700 -0.489 0.000 1.066 270 E N 0.680 120.371 120.200 -0.848 0.000 2.160 270 E HA -0.216 4.130 4.350 -0.008 0.000 0.195 270 E C 1.849 178.226 176.600 -0.372 0.000 0.991 270 E CA 1.389 57.252 56.400 -0.896 0.000 0.810 270 E CB -0.430 29.018 29.700 -0.421 0.000 0.742 270 E HN 0.479 nan 8.360 nan 0.000 0.466 271 A N 0.744 123.409 122.820 -0.259 0.000 2.019 271 A HA -0.170 4.146 4.320 -0.008 0.000 0.219 271 A C 1.647 179.152 177.584 -0.132 0.000 1.164 271 A CA 1.596 53.542 52.037 -0.152 0.000 0.644 271 A CB -0.075 18.858 19.000 -0.111 0.000 0.805 271 A HN 0.188 nan 8.150 nan 0.000 0.449 272 D N -0.529 119.778 120.400 -0.156 0.000 2.491 272 D HA 0.134 4.769 4.640 -0.008 0.000 0.228 272 D C -0.165 176.114 176.300 -0.035 0.000 1.183 272 D CA -0.095 53.853 54.000 -0.086 0.000 0.827 272 D CB -0.240 40.520 40.800 -0.067 0.000 0.989 272 D HN 0.082 nan 8.370 nan 0.000 0.494 273 K N 0.619 120.989 120.400 -0.050 0.000 3.071 273 K HA -0.269 4.046 4.320 -0.008 0.000 0.262 273 K C -0.483 176.322 176.600 0.341 0.000 0.977 273 K CA 0.414 56.812 56.287 0.185 0.000 0.721 273 K CB -2.436 30.178 32.500 0.190 0.000 1.293 273 K HN 0.475 nan 8.250 nan 0.000 0.475 274 Y N -1.745 118.673 120.300 0.197 0.000 3.305 274 Y HA -0.297 4.249 4.550 -0.008 0.000 0.212 274 Y C 1.012 177.110 175.900 0.330 0.000 1.248 274 Y CA 1.158 59.348 58.100 0.149 0.000 1.359 274 Y CB -1.884 36.581 38.460 0.010 0.000 1.407 274 Y HN 0.352 nan 8.280 nan 0.000 0.572 275 R N 1.058 121.739 120.500 0.302 0.000 2.537 275 R HA 0.167 4.502 4.340 -0.008 0.000 0.281 275 R C 0.195 176.520 176.300 0.041 0.000 0.988 275 R CA -0.367 55.864 56.100 0.217 0.000 1.077 275 R CB 0.242 30.582 30.300 0.067 0.000 0.932 275 R HN 0.327 nan 8.270 nan 0.000 0.409 276 L N 4.979 126.067 121.223 -0.226 0.000 2.360 276 L HA 0.230 4.566 4.340 -0.008 0.000 0.276 276 L C -0.469 176.146 176.870 -0.425 0.000 1.121 276 L CA 0.711 55.136 54.840 -0.692 0.000 0.845 276 L CB 1.222 42.403 42.059 -1.463 0.000 1.143 276 L HN 0.825 nan 8.230 nan 0.000 0.452 277 T N 2.282 116.607 114.554 -0.381 0.000 2.909 277 T HA 0.746 5.092 4.350 -0.008 0.000 0.299 277 T C -0.886 173.738 174.700 -0.126 0.000 1.073 277 T CA -0.551 61.380 62.100 -0.282 0.000 0.999 277 T CB 1.499 70.241 68.868 -0.210 0.000 1.098 277 T HN 0.675 nan 8.240 nan 0.000 0.477 278 Y N -0.504 119.756 120.300 -0.068 0.000 2.638 278 Y HA 0.841 5.386 4.550 -0.008 0.000 0.335 278 Y C 0.744 176.662 175.900 0.031 0.000 1.155 278 Y CA -1.092 57.019 58.100 0.017 0.000 1.046 278 Y CB 0.874 39.438 38.460 0.172 0.000 1.303 278 Y HN 0.740 nan 8.280 nan 0.000 0.460 279 A N 1.152 124.072 122.820 0.167 0.000 1.861 279 A HA 0.310 4.625 4.320 -0.008 0.000 0.212 279 A C -0.263 177.561 177.584 0.401 0.000 1.199 279 A CA 1.813 53.952 52.037 0.170 0.000 0.613 279 A CB -0.560 18.530 19.000 0.151 0.000 0.846 279 A HN 1.034 nan 8.150 nan 0.000 0.446 280 Y N -5.182 115.379 120.300 0.435 0.000 2.624 280 Y HA 0.611 5.156 4.550 -0.009 0.000 0.334 280 Y C -0.779 175.372 175.900 0.420 0.000 1.155 280 Y CA -2.540 55.832 58.100 0.454 0.000 1.046 280 Y CB 0.210 38.815 38.460 0.241 0.000 1.316 280 Y HN 0.108 nan 8.280 nan 0.000 0.457 281 F N 2.602 122.771 119.950 0.364 0.000 2.543 281 F HA 0.540 5.064 4.527 -0.006 0.000 0.375 281 F C 0.597 176.452 175.800 0.090 0.000 1.075 281 F CA -0.042 57.944 58.000 -0.024 0.000 1.225 281 F CB 1.214 40.236 39.000 0.038 0.000 1.099 281 F HN 0.783 nan 8.300 nan 0.000 0.561 282 A N 4.640 127.074 122.820 -0.643 0.000 2.430 282 A HA 0.622 4.937 4.320 -0.008 0.000 0.243 282 A C 0.819 178.030 177.584 -0.622 0.000 1.254 282 A CA 0.366 52.192 52.037 -0.352 0.000 0.914 282 A CB -1.056 17.875 19.000 -0.116 0.000 0.998 282 A HN 1.728 nan 8.150 nan 0.000 0.515 283 G N -2.229 105.681 108.800 -1.482 0.000 2.541 283 G HA2 0.549 4.504 3.960 -0.008 0.000 0.686 283 G HA3 0.549 4.504 3.960 -0.008 0.000 0.686 283 G C 0.155 174.673 174.900 -0.636 0.000 1.286 283 G CA -0.197 44.313 45.100 -0.983 0.000 0.894 283 G HN 2.368 nan 8.290 nan 0.000 0.575 284 G N -0.729 107.970 108.800 -0.168 0.000 2.379 284 G HA2 0.529 4.484 3.960 -0.008 0.000 0.609 284 G HA3 0.529 4.484 3.960 -0.008 0.000 0.609 284 G C 0.180 175.119 174.900 0.066 0.000 1.484 284 G CA 0.581 45.644 45.100 -0.061 0.000 0.921 284 G HN 1.973 nan 8.290 nan 0.000 0.658 285 D N -0.061 120.321 120.400 -0.031 0.000 2.371 285 D HA 0.162 4.797 4.640 -0.008 0.000 0.221 285 D C 2.065 178.321 176.300 -0.073 0.000 0.986 285 D CA 1.396 55.391 54.000 -0.008 0.000 0.899 285 D CB -0.129 40.659 40.800 -0.020 0.000 0.902 285 D HN 0.963 nan 8.370 nan 0.000 0.530 286 A N 0.335 123.028 122.820 -0.212 0.000 2.119 286 A HA 0.435 4.750 4.320 -0.008 0.000 0.217 286 A C 1.476 179.230 177.584 0.283 0.000 1.153 286 A CA 0.911 52.792 52.037 -0.259 0.000 0.692 286 A CB -0.813 17.863 19.000 -0.539 0.000 0.799 286 A HN 0.658 nan 8.150 nan 0.000 0.458 287 G N -0.772 108.202 108.800 0.291 0.000 2.828 287 G HA2 -0.106 3.849 3.960 -0.008 0.000 0.463 287 G HA3 -0.106 3.849 3.960 -0.008 0.000 0.463 287 G C -0.601 174.374 174.900 0.125 0.000 1.394 287 G CA 0.013 45.248 45.100 0.224 0.000 0.862 287 G HN 0.472 nan 8.290 nan 0.000 0.540 288 D N 0.603 120.764 120.400 -0.398 0.000 2.557 288 D HA 0.619 5.255 4.640 -0.008 0.000 0.236 288 D C 1.368 177.534 176.300 -0.224 0.000 1.154 288 D CA 0.731 54.389 54.000 -0.569 0.000 0.985 288 D CB 0.310 40.374 40.800 -1.226 0.000 1.010 288 D HN 0.895 nan 8.370 nan 0.000 0.516 289 A N 2.668 125.210 122.820 -0.463 0.000 2.015 289 A HA -0.107 4.208 4.320 -0.008 0.000 0.219 289 A C 1.535 179.052 177.584 -0.112 0.000 1.163 289 A CA 0.604 52.235 52.037 -0.677 0.000 0.646 289 A CB -0.584 17.324 19.000 -1.819 0.000 0.806 289 A HN 0.485 nan 8.150 nan 0.000 0.448 290 F N 0.237 120.151 119.950 -0.060 0.000 2.408 290 F HA -0.073 4.449 4.527 -0.008 0.000 0.300 290 F C 1.641 177.595 175.800 0.257 0.000 1.090 290 F CA 1.035 59.164 58.000 0.215 0.000 1.427 290 F CB -0.786 38.265 39.000 0.086 0.000 1.070 290 F HN 0.301 nan 8.300 nan 0.000 0.549 291 D N -0.500 120.098 120.400 0.331 0.000 2.349 291 D HA 0.265 4.900 4.640 -0.008 0.000 0.224 291 D C 1.073 177.433 176.300 0.100 0.000 1.029 291 D CA 0.931 55.050 54.000 0.198 0.000 0.879 291 D CB 0.008 40.880 40.800 0.120 0.000 0.906 291 D HN 0.268 nan 8.370 nan 0.000 0.528 292 G N -0.327 108.546 108.800 0.121 0.000 2.829 292 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.628 292 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.628 292 G C -0.823 174.094 174.900 0.027 0.000 1.412 292 G CA -0.438 44.707 45.100 0.075 0.000 0.864 292 G HN 0.202 nan 8.290 nan 0.000 0.544 293 F N 0.375 120.157 119.950 -0.280 0.000 2.556 293 F HA 0.572 5.094 4.527 -0.008 0.000 0.314 293 F C -0.173 175.282 175.800 -0.575 0.000 1.106 293 F CA -0.891 56.765 58.000 -0.573 0.000 0.911 293 F CB 2.244 40.625 39.000 -1.031 0.000 1.190 293 F HN 0.499 nan 8.300 nan 0.000 0.448 294 D N 4.951 124.755 120.400 -0.992 0.000 2.508 294 D HA 0.072 4.708 4.640 -0.008 0.000 0.224 294 D C 0.754 176.819 176.300 -0.391 0.000 1.171 294 D CA 0.334 54.001 54.000 -0.556 0.000 1.006 294 D CB -0.307 40.206 40.800 -0.478 0.000 1.073 294 D HN 0.379 nan 8.370 nan 0.000 0.513 295 F N 1.118 121.139 119.950 0.117 0.000 2.206 295 F HA 0.168 4.690 4.527 -0.007 0.000 0.298 295 F C 1.983 177.866 175.800 0.139 0.000 1.090 295 F CA 0.989 59.144 58.000 0.258 0.000 1.323 295 F CB 0.009 39.129 39.000 0.200 0.000 1.028 295 F HN 0.382 nan 8.300 nan 0.000 0.492 296 G N -1.454 107.499 108.800 0.255 0.000 2.694 296 G HA2 0.108 4.063 3.960 -0.008 0.000 0.246 296 G HA3 0.108 4.063 3.960 -0.008 0.000 0.246 296 G C -0.483 174.477 174.900 0.101 0.000 1.205 296 G CA 0.095 45.293 45.100 0.163 0.000 0.891 296 G HN -0.074 nan 8.290 nan 0.000 0.515 297 D N -0.069 120.382 120.400 0.085 0.000 2.183 297 D HA -0.020 4.615 4.640 -0.008 0.000 0.203 297 D C 0.575 176.910 176.300 0.059 0.000 0.969 297 D CA 0.302 54.338 54.000 0.059 0.000 0.842 297 D CB 0.052 40.883 40.800 0.051 0.000 0.957 297 D HN 0.190 nan 8.370 nan 0.000 0.484 298 D N 0.015 120.461 120.400 0.077 0.000 2.472 298 D HA -0.053 4.583 4.640 -0.008 0.000 0.248 298 D C -1.522 174.829 176.300 0.084 0.000 1.174 298 D CA -1.022 53.028 54.000 0.083 0.000 0.883 298 D CB 1.435 42.295 40.800 0.102 0.000 1.149 298 D HN 0.157 nan 8.370 nan 0.000 0.488 299 P HA -0.063 nan 4.420 nan 0.000 0.233 299 P C 0.668 178.011 177.300 0.072 0.000 1.167 299 P CA 0.532 63.662 63.100 0.049 0.000 0.770 299 P CB 0.206 31.922 31.700 0.027 0.000 0.837 300 S N -1.285 114.501 115.700 0.142 0.000 2.578 300 S HA 0.048 4.513 4.470 -0.008 0.000 0.231 300 S C 1.201 176.011 174.600 0.350 0.000 0.994 300 S CA -0.214 58.126 58.200 0.234 0.000 0.956 300 S CB -0.668 62.740 63.200 0.346 0.000 0.870 300 S HN 0.036 nan 8.310 nan 0.000 0.494 301 D N 2.611 123.162 120.400 0.252 0.000 2.144 301 D HA -0.150 4.485 4.640 -0.008 0.000 0.200 301 D C 1.636 178.082 176.300 0.244 0.000 0.978 301 D CA 1.116 55.284 54.000 0.280 0.000 0.833 301 D CB -0.343 40.626 40.800 0.281 0.000 0.961 301 D HN 0.463 nan 8.370 nan 0.000 0.470 302 K N -0.666 119.814 120.400 0.133 0.000 2.025 302 K HA -0.137 4.178 4.320 -0.008 0.000 0.207 302 K C 2.060 178.706 176.600 0.077 0.000 1.049 302 K CA 0.775 57.092 56.287 0.049 0.000 0.933 302 K CB -0.413 32.064 32.500 -0.038 0.000 0.714 302 K HN 0.124 nan 8.250 nan 0.000 0.438 303 F N 0.630 120.540 119.950 -0.067 0.000 2.126 303 F HA -0.192 4.331 4.527 -0.008 0.000 0.299 303 F C 1.444 177.105 175.800 -0.231 0.000 1.096 303 F CA 1.529 59.415 58.000 -0.190 0.000 1.255 303 F CB -0.196 38.613 39.000 -0.318 0.000 0.997 303 F HN -0.020 nan 8.300 nan 0.000 0.479 304 F N -0.025 119.935 119.950 0.017 0.000 2.811 304 F HA 0.062 4.585 4.527 -0.008 0.000 0.301 304 F C 2.069 177.791 175.800 -0.129 0.000 1.151 304 F CA 1.057 58.997 58.000 -0.101 0.000 1.412 304 F CB -0.720 38.298 39.000 0.030 0.000 1.113 304 F HN 0.056 nan 8.300 nan 0.000 0.579 305 T N -3.873 110.714 114.554 0.055 0.000 3.085 305 T HA 0.182 4.528 4.350 -0.008 0.000 0.264 305 T C 0.696 175.304 174.700 -0.154 0.000 1.019 305 T CA -0.012 62.100 62.100 0.020 0.000 0.910 305 T CB -0.566 68.461 68.868 0.266 0.000 1.059 305 T HN 0.052 nan 8.240 nan 0.000 0.542 306 S N 0.676 116.253 115.700 -0.204 0.000 2.617 306 S HA 0.399 4.865 4.470 -0.008 0.000 0.269 306 S C 0.194 174.576 174.600 -0.364 0.000 1.292 306 S CA -0.459 57.639 58.200 -0.170 0.000 1.010 306 S CB 0.833 63.964 63.200 -0.116 0.000 0.944 306 S HN 0.461 nan 8.310 nan 0.000 0.536 307 H N -0.764 118.325 119.070 0.033 0.000 3.255 307 H HA 0.372 4.923 4.556 -0.008 0.000 0.256 307 H C 0.090 175.269 175.328 -0.248 0.000 1.049 307 H CA -0.315 55.673 56.048 -0.100 0.000 1.202 307 H CB 0.075 29.706 29.762 -0.218 0.000 1.497 307 H HN 0.525 nan 8.280 nan 0.000 0.503 308 N N 1.050 119.687 118.700 -0.105 0.000 2.412 308 N HA 0.058 4.793 4.740 -0.008 0.000 0.258 308 N C 1.205 176.560 175.510 -0.259 0.000 1.236 308 N CA 1.432 54.291 53.050 -0.318 0.000 0.882 308 N CB 0.496 38.656 38.487 -0.545 0.000 1.066 308 N HN 0.653 nan 8.380 nan 0.000 0.465 309 G N 2.675 111.317 108.800 -0.263 0.000 2.168 309 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.263 309 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.263 309 G C 0.145 174.992 174.900 -0.089 0.000 0.977 309 G CA 0.190 45.191 45.100 -0.165 0.000 0.659 309 G HN 0.512 nan 8.290 nan 0.000 0.533 310 M N 1.039 120.596 119.600 -0.071 0.000 2.200 310 M HA 0.277 4.752 4.480 -0.008 0.000 0.355 310 M C 1.012 177.433 176.300 0.201 0.000 1.283 310 M CA -0.030 55.303 55.300 0.054 0.000 1.124 310 M CB 0.624 33.286 32.600 0.104 0.000 1.625 310 M HN 0.333 nan 8.290 nan 0.000 0.463 311 Q N 0.951 120.873 119.800 0.203 0.000 2.454 311 Q HA 0.200 4.535 4.340 -0.008 0.000 0.247 311 Q C -0.769 175.474 176.000 0.405 0.000 1.028 311 Q CA -0.004 55.981 55.803 0.305 0.000 0.910 311 Q CB 0.697 29.548 28.738 0.188 0.000 1.276 311 Q HN 0.485 nan 8.270 nan 0.000 0.489 312 F N 0.519 120.647 119.950 0.297 0.000 2.429 312 F HA 0.147 4.669 4.527 -0.008 0.000 0.348 312 F C -0.205 175.719 175.800 0.207 0.000 1.109 312 F CA 0.323 58.337 58.000 0.023 0.000 1.232 312 F CB 0.975 39.900 39.000 -0.125 0.000 1.157 312 F HN 0.260 nan 8.300 nan 0.000 0.564 313 S N 2.496 118.010 115.700 -0.310 0.000 2.521 313 S HA 0.614 5.080 4.470 -0.008 0.000 0.295 313 S C -0.494 174.016 174.600 -0.150 0.000 1.098 313 S CA -0.713 57.457 58.200 -0.051 0.000 0.999 313 S CB 1.729 64.903 63.200 -0.044 0.000 1.034 313 S HN 0.777 nan 8.310 nan 0.000 0.483 314 T N -0.630 114.003 114.554 0.132 0.000 2.910 314 T HA 0.479 4.824 4.350 -0.008 0.000 0.287 314 T C 1.384 176.135 174.700 0.084 0.000 1.050 314 T CA -1.031 61.130 62.100 0.101 0.000 1.011 314 T CB 0.742 69.739 68.868 0.215 0.000 1.195 314 T HN 0.814 nan 8.240 nan 0.000 0.540 315 W N 1.717 123.086 121.300 0.114 0.000 2.342 315 W HA -0.123 4.532 4.660 -0.008 0.000 0.297 315 W C 0.412 176.975 176.519 0.073 0.000 1.213 315 W CA 1.878 59.274 57.345 0.085 0.000 1.251 315 W CB -0.934 28.575 29.460 0.082 0.000 1.136 315 W HN 0.744 nan 8.180 nan 0.000 0.526 316 D N -0.289 119.599 120.400 -0.853 0.000 2.340 316 D HA 0.033 4.668 4.640 -0.008 0.000 0.217 316 D C -0.507 175.544 176.300 -0.415 0.000 1.081 316 D CA -0.082 53.404 54.000 -0.856 0.000 0.842 316 D CB -0.967 38.941 40.800 -1.486 0.000 0.934 316 D HN 0.304 nan 8.370 nan 0.000 0.511 317 N N 0.425 118.966 118.700 -0.264 0.000 2.732 317 N HA 0.034 4.769 4.740 -0.008 0.000 0.247 317 N C -1.960 173.454 175.510 -0.159 0.000 1.305 317 N CA -0.374 52.491 53.050 -0.308 0.000 0.762 317 N CB 0.818 38.947 38.487 -0.597 0.000 1.361 317 N HN -0.119 nan 8.380 nan 0.000 0.545 318 D N 1.637 121.965 120.400 -0.119 0.000 2.347 318 D HA 0.230 4.865 4.640 -0.008 0.000 0.235 318 D C -0.539 175.731 176.300 -0.049 0.000 1.149 318 D CA -0.042 53.933 54.000 -0.042 0.000 0.850 318 D CB 0.610 41.399 40.800 -0.018 0.000 1.061 318 D HN 0.548 nan 8.370 nan 0.000 0.487 319 N N 2.596 121.292 118.700 -0.006 0.000 2.365 319 N HA 0.122 4.858 4.740 -0.008 0.000 0.257 319 N C -0.865 174.677 175.510 0.053 0.000 1.287 319 N CA -0.602 52.455 53.050 0.011 0.000 0.882 319 N CB 0.659 39.161 38.487 0.025 0.000 1.250 319 N HN 0.424 nan 8.380 nan 0.000 0.507 320 D N -0.481 119.958 120.400 0.065 0.000 2.511 320 D HA 0.213 4.849 4.640 -0.008 0.000 0.276 320 D C 0.500 176.866 176.300 0.109 0.000 1.220 320 D CA -0.461 53.599 54.000 0.099 0.000 1.077 320 D CB 0.837 41.714 40.800 0.129 0.000 1.126 320 D HN -0.289 nan 8.370 nan 0.000 0.583 321 K N -0.779 119.709 120.400 0.147 0.000 2.498 321 K HA 0.195 4.511 4.320 -0.008 0.000 0.207 321 K C -0.745 175.972 176.600 0.195 0.000 1.033 321 K CA -0.464 55.931 56.287 0.180 0.000 1.138 321 K CB -0.312 32.340 32.500 0.254 0.000 0.860 321 K HN 0.350 nan 8.250 nan 0.000 0.490 322 F N 1.223 121.156 119.950 -0.028 0.000 2.480 322 F HA 0.257 4.780 4.527 -0.008 0.000 0.329 322 F C 1.049 176.816 175.800 -0.056 0.000 1.091 322 F CA -1.349 56.601 58.000 -0.083 0.000 0.972 322 F CB 1.790 40.733 39.000 -0.094 0.000 1.150 322 F HN -0.152 nan 8.300 nan 0.000 0.467 323 E N 2.565 122.523 120.200 -0.404 0.000 2.110 323 E HA 0.071 4.416 4.350 -0.008 0.000 0.193 323 E C 1.366 177.513 176.600 -0.755 0.000 0.988 323 E CA 1.299 57.401 56.400 -0.497 0.000 0.804 323 E CB -0.523 28.966 29.700 -0.352 0.000 0.745 323 E HN 0.738 nan 8.360 nan 0.000 0.458 324 G N -0.186 107.603 108.800 -1.684 0.000 2.531 324 G HA2 0.171 4.126 3.960 -0.008 0.000 0.253 324 G HA3 0.171 4.126 3.960 -0.008 0.000 0.253 324 G C -0.646 173.997 174.900 -0.428 0.000 1.439 324 G CA -0.585 43.897 45.100 -1.030 0.000 1.056 324 G HN 0.195 nan 8.290 nan 0.000 0.555 325 N N -1.349 117.327 118.700 -0.040 0.000 2.696 325 N HA 0.238 4.974 4.740 -0.008 0.000 0.246 325 N C 1.001 176.647 175.510 0.226 0.000 1.057 325 N CA -0.700 52.419 53.050 0.115 0.000 0.867 325 N CB 0.640 39.186 38.487 0.098 0.000 1.141 325 N HN 0.320 nan 8.380 nan 0.000 0.517 326 c N 1.616 120.382 118.600 0.277 0.000 2.413 326 c HA -0.174 4.391 4.570 -0.008 0.000 0.277 326 c C 2.744 176.924 174.090 0.150 0.000 1.228 326 c CA 1.386 57.823 56.329 0.181 0.000 1.731 326 c CB -1.150 41.441 42.510 0.135 0.000 2.042 326 c HN 0.885 nan 8.230 nan 0.000 0.468 327 A N -0.070 122.841 122.820 0.152 0.000 1.902 327 A HA -0.246 4.069 4.320 -0.008 0.000 0.217 327 A C 2.104 179.812 177.584 0.208 0.000 1.181 327 A CA 2.024 54.154 52.037 0.155 0.000 0.623 327 A CB -0.694 18.364 19.000 0.097 0.000 0.818 327 A HN 0.733 nan 8.150 nan 0.000 0.443 328 E N -0.492 119.846 120.200 0.230 0.000 2.051 328 E HA -0.238 4.107 4.350 -0.008 0.000 0.192 328 E C 2.233 178.935 176.600 0.171 0.000 0.991 328 E CA 1.318 57.858 56.400 0.232 0.000 0.799 328 E CB -0.149 29.692 29.700 0.235 0.000 0.748 328 E HN 0.754 nan 8.360 nan 0.000 0.449 329 Q N -0.032 119.872 119.800 0.174 0.000 2.050 329 Q HA -0.163 4.172 4.340 -0.008 0.000 0.202 329 Q C 1.194 177.306 176.000 0.187 0.000 0.980 329 Q CA 1.515 57.428 55.803 0.183 0.000 0.840 329 Q CB 0.082 28.930 28.738 0.183 0.000 0.898 329 Q HN 0.246 nan 8.270 nan 0.000 0.424 330 D N -1.270 119.232 120.400 0.169 0.000 2.339 330 D HA 0.116 4.752 4.640 -0.008 0.000 0.217 330 D C 0.340 176.770 176.300 0.217 0.000 1.050 330 D CA 0.605 54.717 54.000 0.186 0.000 0.856 330 D CB 0.444 41.304 40.800 0.099 0.000 0.922 330 D HN 0.375 nan 8.370 nan 0.000 0.518 331 G N 1.204 110.116 108.800 0.187 0.000 2.295 331 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.287 331 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.287 331 G C 0.328 175.347 174.900 0.197 0.000 1.055 331 G CA 0.776 45.976 45.100 0.167 0.000 0.922 331 G HN 0.508 nan 8.290 nan 0.000 0.503 332 S N -1.898 113.935 115.700 0.220 0.000 2.776 332 S HA 0.902 5.367 4.470 -0.008 0.000 0.292 332 S C -0.103 174.540 174.600 0.071 0.000 1.187 332 S CA -0.110 58.211 58.200 0.202 0.000 0.834 332 S CB 1.897 65.173 63.200 0.125 0.000 1.199 332 S HN 1.749 nan 8.310 nan 0.000 0.514 333 G N -0.052 108.600 108.800 -0.247 0.000 2.470 333 G HA2 0.621 4.576 3.960 -0.008 0.000 0.320 333 G HA3 0.621 4.576 3.960 -0.008 0.000 0.320 333 G C -1.491 172.852 174.900 -0.928 0.000 1.245 333 G CA -0.673 43.846 45.100 -0.969 0.000 0.935 333 G HN 0.648 nan 8.290 nan 0.000 0.476 334 W N 2.695 123.065 121.300 -1.551 0.000 2.982 334 W HA 0.298 4.953 4.660 -0.008 0.000 0.344 334 W C -1.230 174.636 176.519 -1.089 0.000 1.215 334 W CA -1.264 55.379 57.345 -1.171 0.000 1.182 334 W CB 1.246 30.535 29.460 -0.284 0.000 1.437 334 W HN 0.459 nan 8.180 nan 0.000 0.570 335 W N 5.011 125.834 121.300 -0.794 0.000 1.836 335 W HA 0.179 4.835 4.660 -0.007 0.000 0.449 335 W C 0.033 176.581 176.519 0.048 0.000 0.787 335 W CA -0.177 56.958 57.345 -0.350 0.000 1.729 335 W CB -0.320 28.919 29.460 -0.368 0.000 1.802 335 W HN -0.127 nan 8.180 nan 0.000 0.257 336 M N 1.028 120.763 119.600 0.225 0.000 2.242 336 M HA 0.052 4.528 4.480 -0.008 0.000 0.344 336 M C 0.775 177.181 176.300 0.176 0.000 1.140 336 M CA 0.472 55.947 55.300 0.293 0.000 1.160 336 M CB 0.930 33.647 32.600 0.193 0.000 1.491 336 M HN 0.343 nan 8.290 nan 0.000 0.459 337 N N 1.431 120.202 118.700 0.117 0.000 2.336 337 N HA 0.224 4.959 4.740 -0.008 0.000 0.191 337 N C -0.398 175.160 175.510 0.079 0.000 1.266 337 N CA -0.277 52.802 53.050 0.049 0.000 1.082 337 N CB 0.958 39.394 38.487 -0.084 0.000 1.349 337 N HN 0.571 nan 8.380 nan 0.000 0.442 338 K N 0.333 120.753 120.400 0.032 0.000 3.262 338 K HA 0.358 4.673 4.320 -0.008 0.000 0.166 338 K C -1.141 175.295 176.600 -0.273 0.000 1.091 338 K CA -0.346 55.853 56.287 -0.147 0.000 0.798 338 K CB 0.159 32.547 32.500 -0.188 0.000 0.953 338 K HN 0.433 nan 8.250 nan 0.000 0.588 339 c N -0.043 118.367 118.600 -0.316 0.000 2.374 339 c HA 0.320 4.886 4.570 -0.008 0.000 0.412 339 c C 0.155 174.261 174.090 0.028 0.000 1.421 339 c CA 0.016 56.231 56.329 -0.190 0.000 2.484 339 c CB -0.184 42.151 42.510 -0.292 0.000 2.598 339 c HN 0.882 nan 8.230 nan 0.000 0.584 340 H N -2.512 116.574 119.070 0.027 0.000 3.042 340 H HA 0.679 5.230 4.556 -0.008 0.000 0.346 340 H C -0.317 175.214 175.328 0.338 0.000 1.294 340 H CA -0.002 56.210 56.048 0.274 0.000 1.141 340 H CB 0.897 30.906 29.762 0.410 0.000 1.872 340 H HN -0.063 nan 8.280 nan 0.000 0.541 341 A N 1.182 124.455 122.820 0.755 0.000 2.226 341 A HA 0.580 4.895 4.320 -0.008 0.000 0.207 341 A C 0.867 178.638 177.584 0.311 0.000 1.293 341 A CA 0.455 52.813 52.037 0.536 0.000 0.968 341 A CB 0.069 19.270 19.000 0.334 0.000 1.044 341 A HN 1.038 nan 8.150 nan 0.000 0.493 342 G N -0.762 108.246 108.800 0.347 0.000 2.609 342 G HA2 0.525 4.480 3.960 -0.008 0.000 0.308 342 G HA3 0.525 4.480 3.960 -0.008 0.000 0.308 342 G C -1.199 173.796 174.900 0.158 0.000 1.369 342 G CA -0.133 45.026 45.100 0.097 0.000 0.958 342 G HN 0.295 nan 8.290 nan 0.000 0.499 343 H N 4.110 123.020 119.070 -0.268 0.000 2.596 343 H HA 0.170 4.721 4.556 -0.008 0.000 0.240 343 H C 0.008 174.805 175.328 -0.885 0.000 1.406 343 H CA -0.430 54.990 56.048 -1.047 0.000 1.504 343 H CB 0.809 29.919 29.762 -1.088 0.000 1.688 343 H HN 0.382 nan 8.280 nan 0.000 0.546 344 L N 1.466 121.927 121.223 -1.271 0.000 2.509 344 L HA 0.047 4.382 4.340 -0.008 0.000 0.222 344 L C 0.961 177.485 176.870 -0.577 0.000 1.123 344 L CA 0.246 54.744 54.840 -0.571 0.000 0.856 344 L CB -0.058 41.945 42.059 -0.095 0.000 0.985 344 L HN 0.334 nan 8.230 nan 0.000 0.456 345 N N 0.702 118.917 118.700 -0.808 0.000 2.313 345 N HA 0.091 4.826 4.740 -0.008 0.000 0.207 345 N C 0.803 176.010 175.510 -0.506 0.000 1.141 345 N CA 0.108 52.904 53.050 -0.424 0.000 0.830 345 N CB 0.322 38.860 38.487 0.085 0.000 1.008 345 N HN 0.179 nan 8.380 nan 0.000 0.481 346 G N -0.434 107.892 108.800 -0.790 0.000 2.553 346 G HA2 0.270 4.226 3.960 -0.008 0.000 0.278 346 G HA3 0.270 4.226 3.960 -0.008 0.000 0.278 346 G C -0.090 174.689 174.900 -0.201 0.000 1.349 346 G CA -0.397 44.421 45.100 -0.471 0.000 1.037 346 G HN 0.010 nan 8.290 nan 0.000 0.508 347 V N 0.067 119.908 119.914 -0.122 0.000 2.572 347 V HA 0.050 4.166 4.120 -0.008 0.000 0.291 347 V C -0.197 175.683 176.094 -0.357 0.000 1.039 347 V CA -0.218 61.937 62.300 -0.241 0.000 1.055 347 V CB 0.715 32.309 31.823 -0.381 0.000 0.969 347 V HN 0.488 nan 8.190 nan 0.000 0.482 348 Y N 5.609 125.693 120.300 -0.360 0.000 2.480 348 Y HA 0.309 4.854 4.550 -0.008 0.000 0.341 348 Y C -0.431 175.250 175.900 -0.365 0.000 1.031 348 Y CA -0.031 57.924 58.100 -0.241 0.000 1.295 348 Y CB 0.226 38.624 38.460 -0.102 0.000 1.162 348 Y HN 0.561 nan 8.280 nan 0.000 0.523 349 Y N 4.122 124.209 120.300 -0.356 0.000 2.328 349 Y HA 0.257 4.802 4.550 -0.008 0.000 0.337 349 Y C 0.016 175.696 175.900 -0.365 0.000 0.966 349 Y CA -1.085 56.842 58.100 -0.288 0.000 1.136 349 Y CB 1.173 39.408 38.460 -0.376 0.000 1.170 349 Y HN 0.487 nan 8.280 nan 0.000 0.470 350 Q N 1.593 121.338 119.800 -0.091 0.000 2.274 350 Q HA 0.366 4.701 4.340 -0.008 0.000 0.280 350 Q C 1.032 176.531 176.000 -0.836 0.000 1.047 350 Q CA 1.575 57.178 55.803 -0.334 0.000 0.907 350 Q CB 0.477 29.181 28.738 -0.056 0.000 1.171 350 Q HN 0.960 nan 8.270 nan 0.000 0.381 351 G N 2.142 109.771 108.800 -1.951 0.000 2.199 351 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.254 351 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.254 351 G C 0.845 174.820 174.900 -1.542 0.000 0.982 351 G CA 0.426 44.629 45.100 -1.496 0.000 0.632 351 G HN 1.607 nan 8.290 nan 0.000 0.529 352 G N -1.435 106.397 108.800 -1.614 0.000 3.206 352 G HA2 -0.145 3.811 3.960 -0.008 0.000 0.217 352 G HA3 -0.145 3.811 3.960 -0.008 0.000 0.217 352 G C 0.643 175.165 174.900 -0.630 0.000 1.350 352 G CA 0.881 45.286 45.100 -1.158 0.000 0.836 352 G HN 1.798 nan 8.290 nan 0.000 0.548 353 T N 2.519 116.817 114.554 -0.427 0.000 2.888 353 T HA 0.534 4.879 4.350 -0.008 0.000 0.301 353 T C -0.141 174.512 174.700 -0.079 0.000 1.001 353 T CA 1.147 63.163 62.100 -0.141 0.000 1.147 353 T CB 0.564 69.372 68.868 -0.101 0.000 0.931 353 T HN 1.184 nan 8.240 nan 0.000 0.541 354 Y N 0.063 120.205 120.300 -0.264 0.000 2.728 354 Y HA 0.789 5.335 4.550 -0.008 0.000 0.330 354 Y C -0.437 175.333 175.900 -0.217 0.000 1.234 354 Y CA -1.597 56.286 58.100 -0.363 0.000 1.070 354 Y CB 0.855 38.751 38.460 -0.940 0.000 1.300 354 Y HN 0.672 nan 8.280 nan 0.000 0.467 355 S N -0.498 114.980 115.700 -0.370 0.000 2.705 355 S HA 0.356 4.821 4.470 -0.008 0.000 0.280 355 S C 0.274 174.511 174.600 -0.604 0.000 1.174 355 S CA -0.588 57.162 58.200 -0.750 0.000 0.823 355 S CB 2.016 64.866 63.200 -0.583 0.000 1.162 355 S HN 0.979 nan 8.310 nan 0.000 0.487 356 K N 0.307 120.133 120.400 -0.957 0.000 2.074 356 K HA -0.105 4.210 4.320 -0.008 0.000 0.209 356 K C 2.049 178.555 176.600 -0.157 0.000 1.048 356 K CA 1.688 57.737 56.287 -0.397 0.000 0.926 356 K CB -0.895 31.362 32.500 -0.405 0.000 0.713 356 K HN 0.719 nan 8.250 nan 0.000 0.444 357 A N 0.234 122.934 122.820 -0.200 0.000 2.070 357 A HA -0.095 4.220 4.320 -0.008 0.000 0.220 357 A C 1.966 179.537 177.584 -0.022 0.000 1.159 357 A CA 1.777 53.752 52.037 -0.103 0.000 0.656 357 A CB -0.359 18.568 19.000 -0.122 0.000 0.800 357 A HN 0.359 nan 8.150 nan 0.000 0.453 358 S N -0.546 115.163 115.700 0.015 0.000 2.453 358 S HA -0.013 4.452 4.470 -0.008 0.000 0.231 358 S C 1.175 175.903 174.600 0.213 0.000 1.005 358 S CA 1.072 59.353 58.200 0.135 0.000 0.949 358 S CB -0.348 62.961 63.200 0.182 0.000 0.774 358 S HN 0.858 nan 8.310 nan 0.000 0.510 359 T N -0.346 114.325 114.554 0.194 0.000 2.918 359 T HA 0.449 4.794 4.350 -0.008 0.000 0.286 359 T C -2.002 172.775 174.700 0.128 0.000 1.026 359 T CA -1.916 60.316 62.100 0.221 0.000 1.031 359 T CB 1.826 70.879 68.868 0.308 0.000 1.046 359 T HN -0.141 nan 8.240 nan 0.000 0.479 360 P HA 0.031 nan 4.420 nan 0.000 0.218 360 P C 0.794 178.135 177.300 0.069 0.000 1.152 360 P CA 0.828 63.975 63.100 0.077 0.000 0.826 360 P CB 0.177 31.921 31.700 0.073 0.000 0.790 361 N N -1.015 117.748 118.700 0.105 0.000 2.299 361 N HA 0.078 4.813 4.740 -0.008 0.000 0.187 361 N C 1.365 176.847 175.510 -0.046 0.000 1.099 361 N CA 1.038 54.151 53.050 0.106 0.000 0.867 361 N CB 0.267 38.899 38.487 0.240 0.000 0.974 361 N HN 0.233 nan 8.380 nan 0.000 0.477 362 G N 0.337 109.109 108.800 -0.047 0.000 2.179 362 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.260 362 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.260 362 G C -0.267 174.509 174.900 -0.207 0.000 0.977 362 G CA 0.127 45.120 45.100 -0.179 0.000 0.641 362 G HN 0.377 nan 8.290 nan 0.000 0.533 363 Y N 1.260 121.675 120.300 0.191 0.000 2.496 363 Y HA 0.460 5.006 4.550 -0.008 0.000 0.331 363 Y C 0.617 176.615 175.900 0.163 0.000 1.140 363 Y CA -0.611 57.572 58.100 0.138 0.000 1.166 363 Y CB 0.875 39.341 38.460 0.009 0.000 1.249 363 Y HN 0.219 nan 8.280 nan 0.000 0.479 364 D N 0.758 121.159 120.400 0.002 0.000 2.349 364 D HA -0.048 4.588 4.640 -0.008 0.000 0.266 364 D C -0.242 176.155 176.300 0.161 0.000 1.293 364 D CA -0.124 53.731 54.000 -0.242 0.000 0.926 364 D CB -0.157 40.098 40.800 -0.909 0.000 1.090 364 D HN 0.896 nan 8.370 nan 0.000 0.502 365 N N 1.204 120.120 118.700 0.361 0.000 2.197 365 N HA 0.160 4.895 4.740 -0.008 0.000 0.228 365 N C 0.790 176.482 175.510 0.304 0.000 1.212 365 N CA -0.896 52.342 53.050 0.313 0.000 0.883 365 N CB 0.708 39.376 38.487 0.301 0.000 1.107 365 N HN 0.319 nan 8.380 nan 0.000 0.519 366 G N 0.910 109.855 108.800 0.241 0.000 2.508 366 G HA2 0.376 4.331 3.960 -0.008 0.000 0.278 366 G HA3 0.376 4.331 3.960 -0.008 0.000 0.278 366 G C -0.174 174.771 174.900 0.075 0.000 1.389 366 G CA -0.783 44.355 45.100 0.064 0.000 1.050 366 G HN 0.228 nan 8.290 nan 0.000 0.522 367 I N 1.353 121.921 120.570 -0.003 0.000 2.256 367 I HA 0.246 4.411 4.170 -0.008 0.000 0.294 367 I C 0.126 176.304 176.117 0.102 0.000 1.127 367 I CA 0.064 61.332 61.300 -0.053 0.000 1.247 367 I CB -0.212 37.724 38.000 -0.105 0.000 1.460 367 I HN 0.310 nan 8.210 nan 0.000 0.511 368 I N 2.213 122.870 120.570 0.145 0.000 2.750 368 I HA 0.603 4.768 4.170 -0.008 0.000 0.308 368 I C -1.196 175.156 176.117 0.393 0.000 1.016 368 I CA -0.563 60.898 61.300 0.268 0.000 1.098 368 I CB 2.674 40.816 38.000 0.238 0.000 1.279 368 I HN 0.553 nan 8.210 nan 0.000 0.454 369 W N 5.140 126.540 121.300 0.166 0.000 2.527 369 W HA 0.468 5.123 4.660 -0.008 0.000 0.293 369 W C -0.050 176.545 176.519 0.127 0.000 1.036 369 W CA -0.532 56.911 57.345 0.162 0.000 1.233 369 W CB 2.237 31.802 29.460 0.175 0.000 1.116 369 W HN 0.894 nan 8.180 nan 0.000 0.335 370 A N 1.954 124.720 122.820 -0.090 0.000 2.070 370 A HA -0.191 4.125 4.320 -0.008 0.000 0.220 370 A C 1.864 179.149 177.584 -0.499 0.000 1.159 370 A CA 2.475 54.333 52.037 -0.300 0.000 0.656 370 A CB -0.496 18.267 19.000 -0.396 0.000 0.800 370 A HN 0.539 nan 8.150 nan 0.000 0.453 371 T N -6.016 108.421 114.554 -0.194 0.000 3.088 371 T HA -0.074 4.272 4.350 -0.008 0.000 0.259 371 T C 1.348 176.212 174.700 0.272 0.000 1.122 371 T CA 0.961 63.097 62.100 0.061 0.000 1.095 371 T CB -0.178 68.758 68.868 0.114 0.000 0.930 371 T HN 0.607 nan 8.240 nan 0.000 0.508 372 W N 1.790 123.167 121.300 0.128 0.000 2.798 372 W HA 0.447 5.103 4.660 -0.007 0.000 0.260 372 W C -0.229 176.307 176.519 0.027 0.000 1.165 372 W CA -0.017 57.406 57.345 0.130 0.000 1.501 372 W CB 0.717 30.307 29.460 0.217 0.000 1.023 372 W HN -0.156 nan 8.180 nan 0.000 0.615 373 K N 0.003 120.424 120.400 0.035 0.000 2.508 373 K HA 0.207 4.522 4.320 -0.008 0.000 0.260 373 K C -0.528 176.040 176.600 -0.054 0.000 0.949 373 K CA -0.756 55.429 56.287 -0.170 0.000 0.834 373 K CB 1.077 33.413 32.500 -0.274 0.000 1.365 373 K HN -0.320 nan 8.250 nan 0.000 0.437 374 T N 0.944 115.463 114.554 -0.058 0.000 2.934 374 T HA -0.079 4.266 4.350 -0.008 0.000 0.321 374 T C 1.488 176.205 174.700 0.028 0.000 1.080 374 T CA 0.459 62.558 62.100 -0.002 0.000 1.132 374 T CB 0.319 69.230 68.868 0.072 0.000 1.039 374 T HN 0.623 nan 8.240 nan 0.000 0.543 375 R N 2.284 122.728 120.500 -0.094 0.000 2.341 375 R HA -0.053 4.282 4.340 -0.008 0.000 0.213 375 R C 0.926 176.977 176.300 -0.414 0.000 1.082 375 R CA 1.206 57.166 56.100 -0.233 0.000 1.017 375 R CB -0.239 29.790 30.300 -0.452 0.000 0.860 375 R HN 0.735 nan 8.270 nan 0.000 0.473 376 W N -0.143 121.086 121.300 -0.118 0.000 3.325 376 W HA 0.255 4.911 4.660 -0.008 0.000 0.370 376 W C -0.426 175.982 176.519 -0.185 0.000 1.169 376 W CA -0.937 56.113 57.345 -0.492 0.000 1.874 376 W CB 0.266 29.442 29.460 -0.473 0.000 1.076 376 W HN -0.013 nan 8.180 nan 0.000 0.684 377 Y N 0.955 121.336 120.300 0.136 0.000 2.331 377 Y HA 0.501 5.046 4.550 -0.008 0.000 0.334 377 Y C -0.215 175.851 175.900 0.277 0.000 0.960 377 Y CA -1.004 57.207 58.100 0.185 0.000 1.130 377 Y CB 1.410 39.915 38.460 0.075 0.000 1.164 377 Y HN -0.308 nan 8.280 nan 0.000 0.458 378 S N 7.186 122.860 115.700 -0.043 0.000 2.437 378 S HA 0.495 4.960 4.470 -0.008 0.000 0.305 378 S C -0.399 174.244 174.600 0.071 0.000 1.109 378 S CA -0.935 57.298 58.200 0.055 0.000 1.099 378 S CB 0.191 63.389 63.200 -0.004 0.000 1.004 378 S HN 0.655 nan 8.310 nan 0.000 0.475 379 M N 4.154 123.854 119.600 0.166 0.000 2.252 379 M HA 0.112 4.587 4.480 -0.008 0.000 0.329 379 M C 1.432 177.708 176.300 -0.040 0.000 1.101 379 M CA 0.415 55.817 55.300 0.170 0.000 1.117 379 M CB -0.043 32.637 32.600 0.134 0.000 1.563 379 M HN 0.784 nan 8.290 nan 0.000 0.445 380 K N 1.899 122.063 120.400 -0.393 0.000 2.062 380 K HA -0.019 4.297 4.320 -0.008 0.000 0.205 380 K C -0.155 176.285 176.600 -0.266 0.000 1.051 380 K CA 1.271 57.030 56.287 -0.881 0.000 0.941 380 K CB 0.530 32.126 32.500 -1.508 0.000 0.719 380 K HN 0.561 nan 8.250 nan 0.000 0.440 381 K N 0.306 120.602 120.400 -0.173 0.000 2.527 381 K HA 0.199 4.515 4.320 -0.008 0.000 0.260 381 K C -1.280 175.255 176.600 -0.107 0.000 0.937 381 K CA -0.782 55.444 56.287 -0.102 0.000 0.826 381 K CB 2.210 34.626 32.500 -0.139 0.000 1.359 381 K HN 0.097 nan 8.250 nan 0.000 0.434 382 T N -1.712 112.766 114.554 -0.126 0.000 2.903 382 T HA 0.609 4.954 4.350 -0.008 0.000 0.299 382 T C -0.741 173.833 174.700 -0.210 0.000 1.093 382 T CA -0.648 61.350 62.100 -0.171 0.000 1.002 382 T CB 1.888 70.670 68.868 -0.144 0.000 1.127 382 T HN 0.373 nan 8.240 nan 0.000 0.488 383 T N 2.915 117.315 114.554 -0.256 0.000 2.921 383 T HA 0.562 4.907 4.350 -0.008 0.000 0.297 383 T C -0.644 173.852 174.700 -0.339 0.000 1.013 383 T CA -0.717 61.205 62.100 -0.296 0.000 0.990 383 T CB 1.248 69.942 68.868 -0.289 0.000 1.023 383 T HN 0.715 nan 8.240 nan 0.000 0.447 384 M N 4.039 123.381 119.600 -0.431 0.000 2.181 384 M HA 0.515 4.990 4.480 -0.008 0.000 0.323 384 M C -0.418 175.415 176.300 -0.779 0.000 1.004 384 M CA -0.786 54.142 55.300 -0.620 0.000 0.941 384 M CB 1.722 33.860 32.600 -0.770 0.000 1.579 384 M HN 0.545 nan 8.290 nan 0.000 0.427 385 K N 3.948 124.083 120.400 -0.442 0.000 2.502 385 K HA 0.870 5.185 4.320 -0.008 0.000 0.257 385 K C -1.350 175.405 176.600 0.259 0.000 0.938 385 K CA -0.935 55.301 56.287 -0.085 0.000 0.819 385 K CB 2.462 34.935 32.500 -0.044 0.000 1.333 385 K HN 0.813 nan 8.250 nan 0.000 0.434 386 I N -0.481 120.377 120.570 0.481 0.000 2.689 386 I HA 0.720 4.885 4.170 -0.008 0.000 0.299 386 I C -1.014 175.389 176.117 0.478 0.000 1.059 386 I CA -1.228 60.403 61.300 0.552 0.000 1.055 386 I CB 1.884 40.237 38.000 0.589 0.000 1.243 386 I HN 0.822 nan 8.210 nan 0.000 0.425 387 I N 4.313 124.955 120.570 0.120 0.000 2.841 387 I HA 0.501 4.666 4.170 -0.008 0.000 0.298 387 I C -2.697 172.890 176.117 -0.883 0.000 1.304 387 I CA -2.240 58.769 61.300 -0.484 0.000 1.019 387 I CB 3.355 40.669 38.000 -1.142 0.000 1.282 387 I HN 0.406 nan 8.210 nan 0.000 0.432 388 P HA -0.030 nan 4.420 nan 0.000 0.262 388 P C 0.154 177.240 177.300 -0.357 0.000 1.182 388 P CA 0.261 62.878 63.100 -0.805 0.000 0.761 388 P CB 0.203 31.609 31.700 -0.490 0.000 0.795 389 F N 4.992 124.751 119.950 -0.317 0.000 2.202 389 F HA -0.216 4.309 4.527 -0.004 0.000 0.301 389 F C 1.813 177.520 175.800 -0.154 0.000 1.082 389 F CA 1.730 59.625 58.000 -0.174 0.000 1.313 389 F CB -0.870 38.089 39.000 -0.069 0.000 1.024 389 F HN 0.405 nan 8.300 nan 0.000 0.495 390 N N -0.312 118.256 118.700 -0.220 0.000 2.519 390 N HA -0.177 4.559 4.740 -0.008 0.000 0.186 390 N C 1.325 176.664 175.510 -0.285 0.000 1.062 390 N CA 0.366 53.249 53.050 -0.278 0.000 0.910 390 N CB -0.337 38.053 38.487 -0.162 0.000 0.958 390 N HN 0.199 nan 8.380 nan 0.000 0.445 391 R N -0.080 120.241 120.500 -0.300 0.000 2.276 391 R HA 0.180 4.515 4.340 -0.008 0.000 0.203 391 R C 0.303 176.445 176.300 -0.264 0.000 1.017 391 R CA 0.077 56.003 56.100 -0.290 0.000 1.010 391 R CB -0.413 29.661 30.300 -0.377 0.000 0.900 391 R HN 0.247 nan 8.270 nan 0.000 0.469 392 L N 0.000 121.040 121.223 -0.305 0.000 2.949 392 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 392 L CA 0.000 54.695 54.840 -0.242 0.000 0.813 392 L CB 0.000 41.940 42.059 -0.198 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502