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 3b39_1_A DATA FIRST_RESID 109 DATA SEQUENCE NAHQRQTLYQ LMDGLNTFYQ QSLQQPVATS ARQYLEKRGL SHEVIARFAI DATA SEQUENCE GFAPPGWDNV LKRFGGNPEN RQSLIDAGML VTNDXXRSYD RFRERVMFPI DATA SEQUENCE RDKRGRVIGF GGRVLGNDTP KYLNSPETDI FHKGRQLYGL YEAQQDNAEP DATA SEQUENCE NRLLVVEGYM DVVALAQYGI NYAVASLGTS TTADHIQLLF RATNNVICCY DATA SEQUENCE DGDRAGRDAA WCALETALPY MTDGRQLRFM FLPDGEDPDT LVRKEGKEAF DATA SEQUENCE EARMEQAMPL SAFLFNSLMP QVDLSTPDGR ARLSTLALPL ISQVPGETLR DATA SEQUENCE IYLRQELGNK LGILDDSQL 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 109 N HA 0.000 nan 4.740 nan 0.000 0.220 109 N C 0.000 175.542 175.510 0.053 0.000 1.280 109 N CA 0.000 53.076 53.050 0.044 0.000 0.885 109 N CB 0.000 38.509 38.487 0.037 0.000 1.341 110 A N -0.529 122.335 122.820 0.073 0.000 1.909 110 A HA 0.055 4.373 4.320 -0.004 0.000 0.209 110 A C 1.811 179.446 177.584 0.085 0.000 1.247 110 A CA 0.906 52.987 52.037 0.075 0.000 0.660 110 A CB -0.809 18.240 19.000 0.081 0.000 0.910 110 A HN 0.485 nan 8.150 nan 0.000 0.465 111 H N 0.245 119.323 119.070 0.015 0.000 2.400 111 H HA -0.242 4.311 4.556 -0.005 0.000 0.295 111 H C 2.032 177.353 175.328 -0.012 0.000 1.118 111 H CA 2.279 58.334 56.048 0.011 0.000 1.256 111 H CB -0.134 29.635 29.762 0.011 0.000 1.365 111 H HN 0.672 nan 8.280 nan 0.000 0.502 112 Q N 0.299 120.189 119.800 0.149 0.000 2.291 112 Q HA -0.125 4.212 4.340 -0.004 0.000 0.206 112 Q C 2.351 178.305 176.000 -0.078 0.000 0.976 112 Q CA 1.012 56.849 55.803 0.056 0.000 0.875 112 Q CB 0.116 28.877 28.738 0.039 0.000 0.927 112 Q HN 0.470 nan 8.270 nan 0.000 0.450 113 R N -0.507 119.915 120.500 -0.131 0.000 2.075 113 R HA -0.112 4.225 4.340 -0.004 0.000 0.226 113 R C 2.244 178.230 176.300 -0.523 0.000 1.114 113 R CA 1.276 57.154 56.100 -0.370 0.000 0.972 113 R CB -0.078 30.051 30.300 -0.285 0.000 0.869 113 R HN 0.184 nan 8.270 nan 0.000 0.437 114 Q N 0.372 120.065 119.800 -0.179 0.000 2.167 114 Q HA -0.086 4.252 4.340 -0.004 0.000 0.202 114 Q C 1.620 177.581 176.000 -0.065 0.000 0.970 114 Q CA 1.871 57.673 55.803 -0.002 0.000 0.855 114 Q CB -0.092 28.617 28.738 -0.049 0.000 0.911 114 Q HN 0.185 nan 8.270 nan 0.000 0.438 115 T N 0.449 114.925 114.554 -0.131 0.000 2.746 115 T HA -0.121 4.226 4.350 -0.004 0.000 0.267 115 T C 1.357 176.017 174.700 -0.067 0.000 1.039 115 T CA 1.195 63.253 62.100 -0.070 0.000 1.142 115 T CB -0.168 68.685 68.868 -0.025 0.000 0.866 115 T HN 0.135 nan 8.240 nan 0.000 0.444 116 L N 0.003 121.134 121.223 -0.153 0.000 2.093 116 L HA 0.029 4.367 4.340 -0.004 0.000 0.208 116 L C 2.181 178.989 176.870 -0.104 0.000 1.085 116 L CA 1.418 56.161 54.840 -0.162 0.000 0.755 116 L CB -1.304 40.605 42.059 -0.249 0.000 0.904 116 L HN 0.277 nan 8.230 nan 0.000 0.435 117 Y N -0.287 119.994 120.300 -0.031 0.000 2.181 117 Y HA -0.245 4.303 4.550 -0.003 0.000 0.288 117 Y C 2.813 178.691 175.900 -0.038 0.000 1.146 117 Y CA 1.391 59.465 58.100 -0.043 0.000 1.164 117 Y CB -0.853 37.580 38.460 -0.045 0.000 0.982 117 Y HN 0.305 nan 8.280 nan 0.000 0.515 118 Q N -0.302 119.572 119.800 0.124 0.000 2.079 118 Q HA -0.177 4.161 4.340 -0.004 0.000 0.200 118 Q C 2.218 178.253 176.000 0.059 0.000 0.974 118 Q CA 1.281 57.128 55.803 0.074 0.000 0.840 118 Q CB -0.322 28.447 28.738 0.052 0.000 0.898 118 Q HN 0.425 nan 8.270 nan 0.000 0.430 119 L N 0.233 121.479 121.223 0.038 0.000 2.046 119 L HA -0.186 4.151 4.340 -0.004 0.000 0.208 119 L C 2.067 178.908 176.870 -0.048 0.000 1.077 119 L CA 1.753 56.599 54.840 0.009 0.000 0.747 119 L CB -0.371 41.684 42.059 -0.007 0.000 0.896 119 L HN 0.323 nan 8.230 nan 0.000 0.432 120 M N -1.112 118.488 119.600 0.000 0.000 2.236 120 M HA -0.121 4.357 4.480 -0.004 0.000 0.266 120 M C 2.030 178.359 176.300 0.049 0.000 1.070 120 M CA 1.502 56.825 55.300 0.038 0.000 1.137 120 M CB -1.310 31.302 32.600 0.020 0.000 1.378 120 M HN 0.353 nan 8.290 nan 0.000 0.426 121 D N 0.264 120.683 120.400 0.031 0.000 2.116 121 D HA -0.148 4.490 4.640 -0.004 0.000 0.193 121 D C 1.997 178.329 176.300 0.053 0.000 0.998 121 D CA 2.028 56.048 54.000 0.032 0.000 0.836 121 D CB -0.296 40.521 40.800 0.028 0.000 0.951 121 D HN 0.340 nan 8.370 nan 0.000 0.449 122 G N -0.117 108.718 108.800 0.058 0.000 2.421 122 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.216 122 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.216 122 G C 1.523 176.420 174.900 -0.005 0.000 1.171 122 G CA 0.785 45.963 45.100 0.131 0.000 0.775 122 G HN 0.274 nan 8.290 nan 0.000 0.543 123 L N 1.303 122.311 121.223 -0.359 0.000 2.013 123 L HA -0.112 4.226 4.340 -0.004 0.000 0.212 123 L C 2.495 179.135 176.870 -0.383 0.000 1.073 123 L CA 1.942 56.386 54.840 -0.661 0.000 0.753 123 L CB -1.099 40.626 42.059 -0.556 0.000 0.890 123 L HN 0.294 nan 8.230 nan 0.000 0.432 124 N N -1.189 117.566 118.700 0.091 0.000 2.069 124 N HA -0.191 4.547 4.740 -0.004 0.000 0.191 124 N C 1.739 177.331 175.510 0.137 0.000 1.031 124 N CA 2.055 55.278 53.050 0.288 0.000 0.852 124 N CB -0.215 38.437 38.487 0.276 0.000 1.018 124 N HN 0.301 nan 8.380 nan 0.000 0.423 125 T N -0.112 114.502 114.554 0.100 0.000 2.684 125 T HA -0.148 4.199 4.350 -0.004 0.000 0.267 125 T C 1.501 176.267 174.700 0.110 0.000 1.036 125 T CA 1.319 63.482 62.100 0.104 0.000 1.148 125 T CB -0.614 68.322 68.868 0.113 0.000 0.863 125 T HN 0.357 nan 8.240 nan 0.000 0.436 126 F N 1.189 121.117 119.950 -0.036 0.000 2.126 126 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 126 F C 1.885 177.660 175.800 -0.041 0.000 1.096 126 F CA 1.150 59.121 58.000 -0.049 0.000 1.255 126 F CB -0.605 38.363 39.000 -0.053 0.000 0.997 126 F HN 0.173 nan 8.300 nan 0.000 0.479 127 Y N 0.774 120.945 120.300 -0.215 0.000 2.242 127 Y HA -0.151 4.396 4.550 -0.005 0.000 0.291 127 Y C 2.649 178.433 175.900 -0.194 0.000 1.137 127 Y CA 1.387 59.282 58.100 -0.342 0.000 1.181 127 Y CB -1.345 36.959 38.460 -0.260 0.000 0.989 127 Y HN 0.225 nan 8.280 nan 0.000 0.527 128 Q N -0.075 119.766 119.800 0.068 0.000 2.046 128 Q HA -0.239 4.099 4.340 -0.004 0.000 0.200 128 Q C 2.204 178.212 176.000 0.014 0.000 0.975 128 Q CA 1.636 57.471 55.803 0.053 0.000 0.836 128 Q CB -0.298 28.485 28.738 0.074 0.000 0.896 128 Q HN 0.581 nan 8.270 nan 0.000 0.428 129 Q N 0.114 119.908 119.800 -0.010 0.000 2.062 129 Q HA -0.202 4.135 4.340 -0.004 0.000 0.209 129 Q C 2.288 178.249 176.000 -0.065 0.000 0.996 129 Q CA 1.839 57.629 55.803 -0.022 0.000 0.859 129 Q CB -0.180 28.558 28.738 0.001 0.000 0.920 129 Q HN 0.220 nan 8.270 nan 0.000 0.415 130 S N 0.805 116.397 115.700 -0.180 0.000 2.400 130 S HA -0.140 4.327 4.470 -0.004 0.000 0.232 130 S C 1.767 176.387 174.600 0.033 0.000 1.025 130 S CA 0.904 59.010 58.200 -0.156 0.000 0.993 130 S CB -0.245 62.720 63.200 -0.390 0.000 0.808 130 S HN 0.247 nan 8.310 nan 0.000 0.478 131 L N 1.808 123.057 121.223 0.043 0.000 2.191 131 L HA -0.066 4.272 4.340 -0.004 0.000 0.212 131 L C 1.835 178.684 176.870 -0.036 0.000 1.103 131 L CA 1.694 56.550 54.840 0.026 0.000 0.769 131 L CB -0.565 41.508 42.059 0.024 0.000 0.908 131 L HN 0.276 nan 8.230 nan 0.000 0.438 132 Q N -1.037 118.749 119.800 -0.023 0.000 2.425 132 Q HA 0.031 4.368 4.340 -0.004 0.000 0.204 132 Q C 0.369 176.348 176.000 -0.036 0.000 0.933 132 Q CA 0.041 55.820 55.803 -0.041 0.000 0.939 132 Q CB 0.170 28.889 28.738 -0.031 0.000 1.044 132 Q HN 0.599 nan 8.270 nan 0.000 0.513 133 Q N 0.294 120.083 119.800 -0.018 0.000 2.249 133 Q HA 0.086 4.423 4.340 -0.004 0.000 0.226 133 Q C -1.742 174.250 176.000 -0.014 0.000 0.983 133 Q CA -1.909 53.891 55.803 -0.006 0.000 0.930 133 Q CB 0.423 29.171 28.738 0.017 0.000 1.193 133 Q HN -0.121 nan 8.270 nan 0.000 0.508 134 P HA -0.191 nan 4.420 nan 0.000 0.218 134 P C 1.206 178.504 177.300 -0.005 0.000 1.148 134 P CA 0.851 63.944 63.100 -0.012 0.000 0.822 134 P CB 0.127 31.826 31.700 -0.001 0.000 0.784 135 V N -0.325 119.608 119.914 0.032 0.000 2.720 135 V HA -0.137 3.981 4.120 -0.004 0.000 0.256 135 V C 1.673 177.811 176.094 0.073 0.000 1.082 135 V CA 2.076 64.423 62.300 0.078 0.000 1.101 135 V CB -1.176 30.726 31.823 0.131 0.000 0.693 135 V HN 0.093 nan 8.190 nan 0.000 0.479 136 A N -1.598 121.200 122.820 -0.038 0.000 2.460 136 A HA 0.203 4.520 4.320 -0.004 0.000 0.258 136 A C 1.805 179.200 177.584 -0.315 0.000 1.300 136 A CA 0.697 52.520 52.037 -0.357 0.000 0.913 136 A CB -0.365 18.448 19.000 -0.313 0.000 1.031 136 A HN 0.462 nan 8.150 nan 0.000 0.512 137 T N 0.188 114.639 114.554 -0.172 0.000 2.684 137 T HA -0.150 4.198 4.350 -0.004 0.000 0.267 137 T C 2.235 176.846 174.700 -0.148 0.000 1.036 137 T CA 2.225 64.246 62.100 -0.132 0.000 1.148 137 T CB -0.129 68.692 68.868 -0.078 0.000 0.863 137 T HN 0.525 nan 8.240 nan 0.000 0.436 138 S N 1.288 116.891 115.700 -0.163 0.000 2.368 138 S HA -0.009 4.458 4.470 -0.004 0.000 0.225 138 S C 2.595 177.089 174.600 -0.176 0.000 1.030 138 S CA 0.920 59.039 58.200 -0.134 0.000 0.999 138 S CB -0.587 62.549 63.200 -0.108 0.000 0.844 138 S HN 0.595 nan 8.310 nan 0.000 0.459 139 A N 2.161 124.744 122.820 -0.396 0.000 1.883 139 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 139 A C 2.155 179.616 177.584 -0.206 0.000 1.186 139 A CA 1.392 53.164 52.037 -0.441 0.000 0.624 139 A CB -0.549 17.783 19.000 -1.114 0.000 0.822 139 A HN 0.397 nan 8.150 nan 0.000 0.444 140 R N -0.925 119.440 120.500 -0.224 0.000 2.091 140 R HA -0.207 4.131 4.340 -0.004 0.000 0.238 140 R C 2.509 178.769 176.300 -0.067 0.000 1.136 140 R CA 1.869 57.896 56.100 -0.121 0.000 0.959 140 R CB -0.360 29.867 30.300 -0.121 0.000 0.856 140 R HN 0.697 nan 8.270 nan 0.000 0.437 141 Q N -0.704 119.059 119.800 -0.062 0.000 2.096 141 Q HA -0.225 4.113 4.340 -0.004 0.000 0.204 141 Q C 1.819 177.820 176.000 0.001 0.000 0.982 141 Q CA 1.821 57.606 55.803 -0.030 0.000 0.850 141 Q CB -0.182 28.541 28.738 -0.025 0.000 0.901 141 Q HN 0.387 nan 8.270 nan 0.000 0.422 142 Y N 0.476 120.724 120.300 -0.088 0.000 2.181 142 Y HA -0.198 4.350 4.550 -0.004 0.000 0.288 142 Y C 1.633 177.510 175.900 -0.037 0.000 1.146 142 Y CA 1.362 59.426 58.100 -0.059 0.000 1.164 142 Y CB -0.078 38.340 38.460 -0.069 0.000 0.982 142 Y HN 0.042 nan 8.280 nan 0.000 0.515 143 L N -0.063 121.137 121.223 -0.038 0.000 2.093 143 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 143 L C 2.388 179.185 176.870 -0.121 0.000 1.085 143 L CA 1.228 56.017 54.840 -0.085 0.000 0.755 143 L CB -0.430 41.633 42.059 0.007 0.000 0.904 143 L HN 0.220 nan 8.230 nan 0.000 0.435 144 E N 0.098 120.242 120.200 -0.094 0.000 2.107 144 E HA -0.212 4.136 4.350 -0.004 0.000 0.191 144 E C 2.006 178.545 176.600 -0.101 0.000 0.982 144 E CA 0.744 57.098 56.400 -0.076 0.000 0.809 144 E CB -0.093 29.574 29.700 -0.054 0.000 0.756 144 E HN 0.379 nan 8.360 nan 0.000 0.459 145 K N 0.978 121.296 120.400 -0.138 0.000 2.074 145 K HA -0.146 4.171 4.320 -0.004 0.000 0.209 145 K C 1.862 178.353 176.600 -0.181 0.000 1.048 145 K CA 1.113 57.309 56.287 -0.151 0.000 0.926 145 K CB 0.112 32.509 32.500 -0.172 0.000 0.713 145 K HN -0.117 nan 8.250 nan 0.000 0.444 146 R N -0.595 119.734 120.500 -0.284 0.000 2.339 146 R HA -0.024 4.313 4.340 -0.004 0.000 0.199 146 R C 1.156 177.402 176.300 -0.090 0.000 1.018 146 R CA 0.949 56.917 56.100 -0.220 0.000 1.036 146 R CB -0.130 29.987 30.300 -0.304 0.000 0.899 146 R HN 0.648 nan 8.270 nan 0.000 0.473 147 G N 0.821 109.577 108.800 -0.074 0.000 2.159 147 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.256 147 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.256 147 G C 0.121 175.001 174.900 -0.033 0.000 0.977 147 G CA -0.099 44.981 45.100 -0.033 0.000 0.652 147 G HN 0.267 nan 8.290 nan 0.000 0.531 148 L N 2.583 123.785 121.223 -0.034 0.000 2.369 148 L HA 0.433 4.770 4.340 -0.004 0.000 0.279 148 L C 1.449 178.316 176.870 -0.005 0.000 1.108 148 L CA 0.067 54.901 54.840 -0.011 0.000 0.852 148 L CB 0.889 42.954 42.059 0.011 0.000 1.169 148 L HN 0.438 nan 8.230 nan 0.000 0.452 149 S N 0.478 116.173 115.700 -0.009 0.000 2.608 149 S HA -0.012 4.455 4.470 -0.004 0.000 0.261 149 S C 0.992 175.627 174.600 0.058 0.000 1.314 149 S CA -0.358 57.849 58.200 0.012 0.000 0.992 149 S CB 0.886 64.076 63.200 -0.017 0.000 0.935 149 S HN 0.695 nan 8.310 nan 0.000 0.564 150 H N 0.557 119.620 119.070 -0.012 0.000 2.457 150 H HA 0.045 4.598 4.556 -0.005 0.000 0.294 150 H C 1.531 176.869 175.328 0.016 0.000 1.064 150 H CA 2.023 58.070 56.048 -0.001 0.000 1.330 150 H CB -0.235 29.521 29.762 -0.009 0.000 1.395 150 H HN 0.795 nan 8.280 nan 0.000 0.541 151 E N -0.351 119.774 120.200 -0.126 0.000 2.051 151 E HA -0.114 4.234 4.350 -0.004 0.000 0.192 151 E C 2.424 178.975 176.600 -0.081 0.000 0.991 151 E CA 1.166 57.478 56.400 -0.146 0.000 0.799 151 E CB -0.496 29.168 29.700 -0.059 0.000 0.748 151 E HN 0.301 nan 8.360 nan 0.000 0.449 152 V N 0.501 120.419 119.914 0.006 0.000 2.427 152 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 152 V C 1.875 178.087 176.094 0.197 0.000 1.051 152 V CA 1.251 63.636 62.300 0.142 0.000 1.048 152 V CB -0.218 31.678 31.823 0.121 0.000 0.666 152 V HN 0.263 nan 8.190 nan 0.000 0.456 153 I N 0.310 120.920 120.570 0.066 0.000 2.226 153 I HA -0.225 3.942 4.170 -0.004 0.000 0.245 153 I C 2.634 178.768 176.117 0.029 0.000 1.100 153 I CA 1.587 62.925 61.300 0.064 0.000 1.374 153 I CB -0.566 37.475 38.000 0.069 0.000 1.057 153 I HN 0.368 nan 8.210 nan 0.000 0.413 154 A N 0.736 123.474 122.820 -0.136 0.000 1.898 154 A HA -0.226 4.092 4.320 -0.004 0.000 0.216 154 A C 2.431 179.984 177.584 -0.051 0.000 1.181 154 A CA 1.664 53.615 52.037 -0.144 0.000 0.620 154 A CB -0.605 18.205 19.000 -0.316 0.000 0.819 154 A HN 0.403 nan 8.150 nan 0.000 0.442 155 R N -1.686 118.793 120.500 -0.034 0.000 2.115 155 R HA -0.067 4.270 4.340 -0.004 0.000 0.230 155 R C 0.655 176.790 176.300 -0.275 0.000 1.111 155 R CA 1.580 57.594 56.100 -0.145 0.000 0.976 155 R CB -0.281 29.921 30.300 -0.164 0.000 0.870 155 R HN 0.434 nan 8.270 nan 0.000 0.445 156 F N 0.438 120.411 119.950 0.038 0.000 2.641 156 F HA 0.414 4.938 4.527 -0.005 0.000 0.302 156 F C 0.873 176.721 175.800 0.081 0.000 1.098 156 F CA 0.229 58.285 58.000 0.093 0.000 1.318 156 F CB 0.688 39.800 39.000 0.185 0.000 1.035 156 F HN 0.133 nan 8.300 nan 0.000 0.551 157 A N 0.909 123.813 122.820 0.141 0.000 2.704 157 A HA -0.278 4.039 4.320 -0.004 0.000 0.299 157 A C 0.471 178.119 177.584 0.107 0.000 1.507 157 A CA 0.246 52.343 52.037 0.100 0.000 0.776 157 A CB -2.664 16.382 19.000 0.076 0.000 1.027 157 A HN 0.399 nan 8.150 nan 0.000 0.475 158 I N -0.085 120.532 120.570 0.078 0.000 2.598 158 I HA 0.350 4.518 4.170 -0.004 0.000 0.284 158 I C 1.346 177.439 176.117 -0.040 0.000 1.140 158 I CA 1.007 62.271 61.300 -0.061 0.000 1.420 158 I CB 0.859 38.767 38.000 -0.153 0.000 1.387 158 I HN 0.519 nan 8.210 nan 0.000 0.553 159 G N 5.606 114.363 108.800 -0.071 0.000 3.209 159 G HA2 0.645 4.603 3.960 -0.004 0.000 0.236 159 G HA3 0.645 4.603 3.960 -0.004 0.000 0.236 159 G C -1.687 173.211 174.900 -0.003 0.000 1.329 159 G CA -0.293 44.806 45.100 -0.001 0.000 1.015 159 G HN 0.362 nan 8.290 nan 0.000 0.571 160 F N 0.154 119.989 119.950 -0.192 0.000 2.574 160 F HA 0.678 5.203 4.527 -0.003 0.000 0.313 160 F C -0.275 175.380 175.800 -0.242 0.000 1.130 160 F CA -1.459 56.399 58.000 -0.236 0.000 0.936 160 F CB 1.849 40.750 39.000 -0.165 0.000 1.219 160 F HN 0.650 nan 8.300 nan 0.000 0.445 161 A N 7.741 130.002 122.820 -0.931 0.000 2.294 161 A HA 0.682 4.999 4.320 -0.004 0.000 0.316 161 A C -2.720 174.167 177.584 -1.162 0.000 1.359 161 A CA -1.613 49.958 52.037 -0.778 0.000 0.956 161 A CB -0.401 18.231 19.000 -0.612 0.000 1.155 161 A HN 0.443 nan 8.150 nan 0.000 0.544 162 P HA 0.218 nan 4.420 nan 0.000 0.271 162 P C -2.577 174.515 177.300 -0.347 0.000 1.233 162 P CA -1.135 61.593 63.100 -0.619 0.000 0.789 162 P CB -0.184 31.430 31.700 -0.142 0.000 0.951 163 P HA 0.278 nan 4.420 nan 0.000 0.272 163 P C 0.224 177.424 177.300 -0.167 0.000 1.230 163 P CA 0.732 63.725 63.100 -0.177 0.000 0.788 163 P CB 0.213 31.860 31.700 -0.089 0.000 0.949 164 G N 0.579 109.198 108.800 -0.301 0.000 2.423 164 G HA2 -0.077 3.880 3.960 -0.004 0.000 0.684 164 G HA3 -0.077 3.880 3.960 -0.004 0.000 0.684 164 G C -0.732 173.992 174.900 -0.294 0.000 1.309 164 G CA -0.662 44.281 45.100 -0.262 0.000 0.950 164 G HN 0.415 nan 8.290 nan 0.000 0.587 165 W N -0.058 121.252 121.300 0.017 0.000 3.107 165 W HA 0.352 5.014 4.660 0.003 0.000 0.293 165 W C 1.398 177.976 176.519 0.099 0.000 1.239 165 W CA 0.791 58.159 57.345 0.038 0.000 1.653 165 W CB 0.660 30.110 29.460 -0.016 0.000 1.068 165 W HN 0.690 nan 8.180 nan 0.000 0.615 166 D N -2.799 117.752 120.400 0.252 0.000 2.672 166 D HA 0.013 4.650 4.640 -0.004 0.000 0.287 166 D C 0.892 177.258 176.300 0.111 0.000 1.559 166 D CA -0.078 54.032 54.000 0.184 0.000 0.796 166 D CB -1.279 39.619 40.800 0.164 0.000 1.181 166 D HN -0.110 nan 8.370 nan 0.000 0.458 167 N N 0.622 119.388 118.700 0.110 0.000 2.043 167 N HA -0.111 4.627 4.740 -0.004 0.000 0.193 167 N C 1.597 177.087 175.510 -0.034 0.000 1.037 167 N CA 1.468 54.569 53.050 0.085 0.000 0.851 167 N CB 0.226 38.841 38.487 0.213 0.000 1.027 167 N HN 0.099 nan 8.380 nan 0.000 0.422 168 V N 1.412 121.333 119.914 0.011 0.000 2.649 168 V HA -0.079 4.038 4.120 -0.004 0.000 0.248 168 V C 2.302 178.443 176.094 0.079 0.000 1.054 168 V CA 0.425 62.717 62.300 -0.012 0.000 1.073 168 V CB -0.288 31.514 31.823 -0.035 0.000 0.699 168 V HN 0.148 nan 8.190 nan 0.000 0.463 169 L N 0.498 121.763 121.223 0.071 0.000 2.013 169 L HA -0.205 4.133 4.340 -0.004 0.000 0.212 169 L C 2.366 179.259 176.870 0.037 0.000 1.073 169 L CA 2.101 56.982 54.840 0.068 0.000 0.753 169 L CB -0.710 41.400 42.059 0.086 0.000 0.890 169 L HN 0.187 nan 8.230 nan 0.000 0.432 170 K N -0.865 119.543 120.400 0.013 0.000 2.025 170 K HA -0.198 4.120 4.320 -0.004 0.000 0.207 170 K C 2.373 178.915 176.600 -0.097 0.000 1.049 170 K CA 1.729 58.000 56.287 -0.027 0.000 0.933 170 K CB -0.183 32.306 32.500 -0.018 0.000 0.714 170 K HN 0.310 nan 8.250 nan 0.000 0.438 171 R N -0.294 120.102 120.500 -0.173 0.000 2.093 171 R HA -0.036 4.302 4.340 -0.004 0.000 0.224 171 R C 1.267 177.248 176.300 -0.532 0.000 1.101 171 R CA 1.221 57.079 56.100 -0.403 0.000 0.979 171 R CB 0.144 30.054 30.300 -0.650 0.000 0.877 171 R HN 0.070 nan 8.270 nan 0.000 0.441 172 F N -1.980 117.861 119.950 -0.182 0.000 2.682 172 F HA 0.389 4.913 4.527 -0.006 0.000 0.308 172 F C 1.179 176.931 175.800 -0.080 0.000 1.093 172 F CA -0.026 57.895 58.000 -0.132 0.000 1.244 172 F CB 1.518 40.427 39.000 -0.151 0.000 1.052 172 F HN 0.052 nan 8.300 nan 0.000 0.573 173 G N -0.198 108.648 108.800 0.077 0.000 4.547 173 G HA2 0.355 4.312 3.960 -0.004 0.000 0.301 173 G HA3 0.355 4.312 3.960 -0.004 0.000 0.301 173 G C 1.244 176.153 174.900 0.016 0.000 1.240 173 G CA 0.159 45.289 45.100 0.050 0.000 0.970 173 G HN 0.334 nan 8.290 nan 0.000 0.574 174 G N 0.663 109.460 108.800 -0.004 0.000 2.511 174 G HA2 0.100 4.058 3.960 -0.004 0.000 0.217 174 G HA3 0.100 4.058 3.960 -0.004 0.000 0.217 174 G C 0.694 175.589 174.900 -0.009 0.000 1.133 174 G CA 0.438 45.528 45.100 -0.017 0.000 0.792 174 G HN 0.622 nan 8.290 nan 0.000 0.539 175 N N -1.269 117.430 118.700 -0.002 0.000 2.469 175 N HA 0.469 5.206 4.740 -0.004 0.000 0.286 175 N C -2.479 173.035 175.510 0.007 0.000 1.275 175 N CA -2.200 50.851 53.050 0.001 0.000 0.790 175 N CB 1.233 39.720 38.487 -0.000 0.000 1.446 175 N HN -0.300 nan 8.380 nan 0.000 0.501 176 P HA -0.129 nan 4.420 nan 0.000 0.216 176 P C 0.757 178.063 177.300 0.010 0.000 1.150 176 P CA 1.437 64.541 63.100 0.007 0.000 0.843 176 P CB 0.265 31.968 31.700 0.004 0.000 0.787 177 E N -0.717 119.490 120.200 0.012 0.000 2.047 177 E HA -0.142 4.206 4.350 -0.004 0.000 0.191 177 E C 1.803 178.416 176.600 0.023 0.000 0.987 177 E CA 0.996 57.406 56.400 0.017 0.000 0.799 177 E CB -1.079 28.632 29.700 0.018 0.000 0.752 177 E HN 0.258 nan 8.360 nan 0.000 0.449 178 N N 0.980 119.694 118.700 0.024 0.000 2.120 178 N HA -0.158 4.579 4.740 -0.004 0.000 0.188 178 N C 1.808 177.340 175.510 0.037 0.000 1.024 178 N CA 1.032 54.103 53.050 0.036 0.000 0.852 178 N CB -0.365 38.144 38.487 0.035 0.000 1.003 178 N HN 0.161 nan 8.380 nan 0.000 0.424 179 R N 0.593 121.109 120.500 0.027 0.000 2.096 179 R HA -0.136 4.202 4.340 -0.004 0.000 0.235 179 R C 1.980 178.290 176.300 0.016 0.000 1.127 179 R CA 1.328 57.442 56.100 0.023 0.000 0.968 179 R CB -0.052 30.257 30.300 0.016 0.000 0.861 179 R HN 0.099 nan 8.270 nan 0.000 0.440 180 Q N 0.292 120.101 119.800 0.015 0.000 2.079 180 Q HA -0.063 4.274 4.340 -0.004 0.000 0.200 180 Q C 1.827 177.834 176.000 0.013 0.000 0.974 180 Q CA 2.420 58.230 55.803 0.011 0.000 0.840 180 Q CB -0.022 28.722 28.738 0.011 0.000 0.898 180 Q HN 0.352 nan 8.270 nan 0.000 0.430 181 S N -0.012 115.699 115.700 0.017 0.000 2.419 181 S HA -0.114 4.354 4.470 -0.004 0.000 0.233 181 S C 1.587 176.192 174.600 0.009 0.000 1.016 181 S CA 1.065 59.273 58.200 0.013 0.000 0.974 181 S CB -0.205 63.007 63.200 0.020 0.000 0.786 181 S HN 0.374 nan 8.310 nan 0.000 0.492 182 L N 1.109 122.341 121.223 0.015 0.000 2.307 182 L HA 0.357 4.694 4.340 -0.004 0.000 0.211 182 L C 1.735 178.614 176.870 0.015 0.000 1.099 182 L CA 1.024 55.871 54.840 0.012 0.000 0.816 182 L CB -0.292 41.779 42.059 0.021 0.000 0.952 182 L HN 0.212 nan 8.230 nan 0.000 0.455 183 I N -0.377 120.199 120.570 0.011 0.000 2.315 183 I HA -0.209 3.958 4.170 -0.004 0.000 0.248 183 I C 1.621 177.747 176.117 0.015 0.000 1.117 183 I CA 0.931 62.235 61.300 0.007 0.000 1.404 183 I CB -0.371 37.628 38.000 -0.002 0.000 1.071 183 I HN 0.216 nan 8.210 nan 0.000 0.419 184 D N 1.240 121.648 120.400 0.012 0.000 2.178 184 D HA -0.088 4.549 4.640 -0.004 0.000 0.202 184 D C 2.192 178.501 176.300 0.014 0.000 0.974 184 D CA 1.227 55.233 54.000 0.011 0.000 0.841 184 D CB -0.102 40.699 40.800 0.001 0.000 0.953 184 D HN 0.297 nan 8.370 nan 0.000 0.478 185 A N -0.103 122.726 122.820 0.015 0.000 2.172 185 A HA 0.274 4.592 4.320 -0.004 0.000 0.216 185 A C 1.859 179.484 177.584 0.068 0.000 1.154 185 A CA 1.393 53.445 52.037 0.025 0.000 0.701 185 A CB -0.442 18.569 19.000 0.019 0.000 0.789 185 A HN 0.286 nan 8.150 nan 0.000 0.465 186 G N -2.478 106.368 108.800 0.076 0.000 2.136 186 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.242 186 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.242 186 G C 0.515 175.509 174.900 0.156 0.000 0.989 186 G CA 0.598 45.765 45.100 0.112 0.000 0.682 186 G HN 0.269 nan 8.290 nan 0.000 0.522 187 M N -1.210 118.469 119.600 0.132 0.000 2.333 187 M HA 0.539 5.016 4.480 -0.004 0.000 0.257 187 M C 0.282 176.650 176.300 0.114 0.000 1.078 187 M CA 0.010 55.420 55.300 0.184 0.000 1.005 187 M CB 0.200 32.874 32.600 0.125 0.000 1.444 187 M HN 0.310 nan 8.290 nan 0.000 0.496 188 L N -0.076 121.170 121.223 0.037 0.000 2.431 188 L HA 0.613 4.950 4.340 -0.004 0.000 0.266 188 L C -1.174 175.628 176.870 -0.114 0.000 0.978 188 L CA -0.568 54.256 54.840 -0.027 0.000 0.822 188 L CB 2.167 44.217 42.059 -0.015 0.000 1.310 188 L HN -0.197 nan 8.230 nan 0.000 0.409 189 V N 2.837 122.585 119.914 -0.278 0.000 2.483 189 V HA 0.695 4.812 4.120 -0.004 0.000 0.295 189 V C -0.155 175.653 176.094 -0.477 0.000 1.035 189 V CA -0.401 61.647 62.300 -0.419 0.000 0.896 189 V CB 1.891 33.330 31.823 -0.639 0.000 0.986 189 V HN 0.858 nan 8.190 nan 0.000 0.447 190 T N 3.750 118.144 114.554 -0.266 0.000 2.863 190 T HA 0.390 4.737 4.350 -0.004 0.000 0.285 190 T C 0.406 175.050 174.700 -0.094 0.000 1.009 190 T CA -0.431 61.570 62.100 -0.164 0.000 0.989 190 T CB 2.002 70.818 68.868 -0.087 0.000 1.004 190 T HN 0.713 nan 8.240 nan 0.000 0.455 191 N N 1.134 119.810 118.700 -0.041 0.000 3.166 191 N HA 0.125 4.863 4.740 -0.004 0.000 0.242 191 N C -0.691 174.826 175.510 0.012 0.000 1.017 191 N CA 0.506 53.567 53.050 0.019 0.000 1.113 191 N CB 0.486 39.033 38.487 0.101 0.000 1.629 191 N HN 0.706 nan 8.380 nan 0.000 0.601 196 S N 0.509 116.246 115.700 0.062 0.000 2.548 196 S HA 0.688 5.155 4.470 -0.004 0.000 0.276 196 S C -1.768 172.908 174.600 0.126 0.000 1.129 196 S CA -0.669 57.526 58.200 -0.007 0.000 0.931 196 S CB 1.524 64.718 63.200 -0.010 0.000 1.068 196 S HN 0.271 nan 8.310 nan 0.000 0.480 197 Y N -0.980 119.370 120.300 0.082 0.000 2.609 197 Y HA 0.610 5.155 4.550 -0.008 0.000 0.336 197 Y C -1.074 174.913 175.900 0.146 0.000 1.129 197 Y CA -1.532 56.662 58.100 0.156 0.000 1.040 197 Y CB 0.008 38.636 38.460 0.281 0.000 1.310 197 Y HN 0.337 nan 8.280 nan 0.000 0.460 198 D N 1.756 122.360 120.400 0.340 0.000 2.531 198 D HA 0.043 4.681 4.640 -0.004 0.000 0.239 198 D C 1.075 177.509 176.300 0.224 0.000 1.144 198 D CA 0.371 54.506 54.000 0.225 0.000 0.869 198 D CB 0.995 41.912 40.800 0.196 0.000 1.160 198 D HN 0.745 nan 8.370 nan 0.000 0.484 199 R N 2.288 122.848 120.500 0.100 0.000 2.115 199 R HA -0.038 4.300 4.340 -0.004 0.000 0.226 199 R C -0.005 176.148 176.300 -0.245 0.000 1.100 199 R CA 0.785 56.843 56.100 -0.069 0.000 0.980 199 R CB 0.122 30.324 30.300 -0.162 0.000 0.875 199 R HN 0.307 nan 8.270 nan 0.000 0.445 200 F N 1.279 121.205 119.950 -0.041 0.000 2.388 200 F HA 0.464 4.988 4.527 -0.004 0.000 0.358 200 F C -0.344 175.344 175.800 -0.188 0.000 1.122 200 F CA -0.715 57.197 58.000 -0.145 0.000 1.056 200 F CB 1.637 40.476 39.000 -0.269 0.000 1.155 200 F HN -0.169 nan 8.300 nan 0.000 0.461 201 R N 2.104 122.546 120.500 -0.097 0.000 2.538 201 R HA 0.308 4.645 4.340 -0.004 0.000 0.292 201 R C -0.572 175.576 176.300 -0.254 0.000 1.008 201 R CA -1.040 54.929 56.100 -0.219 0.000 0.896 201 R CB 1.872 31.972 30.300 -0.335 0.000 1.187 201 R HN 0.745 nan 8.270 nan 0.000 0.440 202 E N 1.909 121.904 120.200 -0.342 0.000 2.320 202 E HA -0.258 4.089 4.350 -0.004 0.000 0.234 202 E C -1.057 175.480 176.600 -0.105 0.000 1.183 202 E CA 0.679 56.931 56.400 -0.246 0.000 0.713 202 E CB -0.234 29.398 29.700 -0.114 0.000 1.226 202 E HN 0.447 nan 8.360 nan 0.000 0.382 203 R N -0.282 120.085 120.500 -0.221 0.000 2.621 203 R HA 0.406 4.743 4.340 -0.004 0.000 0.292 203 R C -0.436 175.860 176.300 -0.006 0.000 0.969 203 R CA -0.857 55.200 56.100 -0.073 0.000 0.887 203 R CB 2.009 32.278 30.300 -0.051 0.000 1.180 203 R HN -0.048 nan 8.270 nan 0.000 0.450 204 V N 4.746 124.699 119.914 0.065 0.000 2.529 204 V HA 0.051 4.168 4.120 -0.004 0.000 0.292 204 V C 0.415 176.389 176.094 -0.200 0.000 1.028 204 V CA 0.480 62.769 62.300 -0.020 0.000 1.074 204 V CB 0.667 32.456 31.823 -0.056 0.000 0.958 204 V HN 0.582 nan 8.190 nan 0.000 0.481 205 M N 5.925 125.311 119.600 -0.357 0.000 2.180 205 M HA 0.474 4.951 4.480 -0.004 0.000 0.350 205 M C -0.867 175.200 176.300 -0.388 0.000 1.125 205 M CA -0.287 54.771 55.300 -0.403 0.000 1.031 205 M CB 0.995 33.189 32.600 -0.678 0.000 1.623 205 M HN 0.414 nan 8.290 nan 0.000 0.451 206 F N 5.337 125.222 119.950 -0.108 0.000 2.307 206 F HA 0.368 4.892 4.527 -0.005 0.000 0.369 206 F C -1.747 174.050 175.800 -0.005 0.000 1.076 206 F CA -1.897 56.049 58.000 -0.089 0.000 1.149 206 F CB 0.684 39.387 39.000 -0.496 0.000 1.410 206 F HN 0.292 nan 8.300 nan 0.000 0.481 207 P HA 0.114 nan 4.420 nan 0.000 0.268 207 P C -0.308 177.020 177.300 0.047 0.000 1.204 207 P CA 0.192 63.208 63.100 -0.141 0.000 0.768 207 P CB 1.345 32.992 31.700 -0.088 0.000 0.842 208 I N 4.081 124.572 120.570 -0.133 0.000 2.330 208 I HA 0.338 4.505 4.170 -0.004 0.000 0.289 208 I C 1.005 177.088 176.117 -0.057 0.000 1.001 208 I CA -0.497 60.871 61.300 0.112 0.000 1.193 208 I CB 0.984 39.068 38.000 0.141 0.000 1.345 208 I HN 0.135 nan 8.210 nan 0.000 0.461 209 R N 4.026 124.497 120.500 -0.048 0.000 2.604 209 R HA 0.351 4.689 4.340 -0.004 0.000 0.287 209 R C -0.640 175.594 176.300 -0.111 0.000 0.970 209 R CA -0.856 55.126 56.100 -0.198 0.000 0.946 209 R CB 1.658 31.686 30.300 -0.453 0.000 1.127 209 R HN 0.617 nan 8.270 nan 0.000 0.473 210 D N 0.857 121.178 120.400 -0.132 0.000 2.469 210 D HA 0.013 4.650 4.640 -0.004 0.000 0.278 210 D C 0.738 177.036 176.300 -0.003 0.000 1.231 210 D CA -0.493 53.492 54.000 -0.024 0.000 1.075 210 D CB 0.468 41.264 40.800 -0.008 0.000 1.121 210 D HN 0.318 nan 8.370 nan 0.000 0.571 211 K N -0.874 119.561 120.400 0.060 0.000 2.103 211 K HA -0.113 4.204 4.320 -0.004 0.000 0.207 211 K C 1.682 178.383 176.600 0.168 0.000 1.048 211 K CA 1.001 57.366 56.287 0.130 0.000 0.930 211 K CB 0.047 32.586 32.500 0.065 0.000 0.716 211 K HN 0.275 nan 8.250 nan 0.000 0.444 212 R N -1.040 119.472 120.500 0.020 0.000 2.334 212 R HA 0.074 4.412 4.340 -0.004 0.000 0.220 212 R C 0.767 177.000 176.300 -0.111 0.000 0.917 212 R CA 0.516 56.609 56.100 -0.011 0.000 1.073 212 R CB 0.573 30.819 30.300 -0.089 0.000 1.056 212 R HN 0.466 nan 8.270 nan 0.000 0.506 213 G N 1.753 110.312 108.800 -0.402 0.000 2.143 213 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.249 213 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.249 213 G C -0.064 174.489 174.900 -0.578 0.000 0.981 213 G CA -0.234 44.245 45.100 -1.034 0.000 0.665 213 G HN 0.280 nan 8.290 nan 0.000 0.528 214 R N -0.018 120.246 120.500 -0.393 0.000 2.340 214 R HA 0.456 4.794 4.340 -0.004 0.000 0.300 214 R C 0.519 176.677 176.300 -0.235 0.000 1.069 214 R CA -0.547 55.372 56.100 -0.302 0.000 0.984 214 R CB 1.462 31.511 30.300 -0.417 0.000 1.003 214 R HN 0.083 nan 8.270 nan 0.000 0.459 215 V N 5.702 125.505 119.914 -0.187 0.000 2.521 215 V HA 0.005 4.123 4.120 -0.004 0.000 0.286 215 V C 1.390 177.409 176.094 -0.125 0.000 1.034 215 V CA 0.439 62.606 62.300 -0.221 0.000 1.045 215 V CB 0.419 32.081 31.823 -0.267 0.000 0.974 215 V HN 0.794 nan 8.190 nan 0.000 0.480 216 I N 1.607 122.078 120.570 -0.164 0.000 4.327 216 I HA 0.735 4.903 4.170 -0.004 0.000 0.331 216 I C 0.697 176.595 176.117 -0.366 0.000 1.348 216 I CA 0.199 61.465 61.300 -0.057 0.000 1.152 216 I CB 0.765 38.880 38.000 0.191 0.000 1.151 216 I HN 0.647 nan 8.210 nan 0.000 0.410 217 G N 0.677 109.085 108.800 -0.653 0.000 2.441 217 G HA2 0.562 4.519 3.960 -0.004 0.000 0.294 217 G HA3 0.562 4.519 3.960 -0.004 0.000 0.294 217 G C -2.045 172.369 174.900 -0.809 0.000 1.393 217 G CA -0.547 44.034 45.100 -0.865 0.000 0.796 217 G HN 0.019 nan 8.290 nan 0.000 0.494 218 F N -0.739 118.998 119.950 -0.355 0.000 2.613 218 F HA 0.734 5.259 4.527 -0.004 0.000 0.310 218 F C 0.654 176.328 175.800 -0.210 0.000 1.085 218 F CA -0.287 57.509 58.000 -0.339 0.000 0.945 218 F CB 2.777 41.377 39.000 -0.666 0.000 1.298 218 F HN 0.769 nan 8.300 nan 0.000 0.455 219 G N -0.233 108.516 108.800 -0.086 0.000 2.453 219 G HA2 0.644 4.601 3.960 -0.004 0.000 0.323 219 G HA3 0.644 4.601 3.960 -0.004 0.000 0.323 219 G C -1.159 173.765 174.900 0.041 0.000 1.198 219 G CA -1.017 44.006 45.100 -0.127 0.000 0.959 219 G HN 0.925 nan 8.290 nan 0.000 0.482 220 G N 0.042 109.012 108.800 0.283 0.000 2.740 220 G HA2 0.590 4.547 3.960 -0.004 0.000 0.296 220 G HA3 0.590 4.547 3.960 -0.004 0.000 0.296 220 G C -1.169 173.856 174.900 0.208 0.000 1.439 220 G CA -0.721 44.537 45.100 0.264 0.000 1.066 220 G HN 0.622 nan 8.290 nan 0.000 0.527 221 R N 1.843 122.412 120.500 0.116 0.000 2.599 221 R HA 0.604 4.941 4.340 -0.004 0.000 0.295 221 R C 0.556 176.760 176.300 -0.159 0.000 0.963 221 R CA -0.614 55.408 56.100 -0.130 0.000 0.883 221 R CB 1.948 32.142 30.300 -0.177 0.000 1.171 221 R HN 0.637 nan 8.270 nan 0.000 0.450 222 V N 2.800 122.578 119.914 -0.227 0.000 3.139 222 V HA 0.054 4.171 4.120 -0.004 0.000 0.307 222 V C 1.311 177.192 176.094 -0.356 0.000 1.095 222 V CA -0.008 62.162 62.300 -0.217 0.000 1.160 222 V CB 0.409 32.122 31.823 -0.184 0.000 1.003 222 V HN 0.855 nan 8.190 nan 0.000 0.489 223 L N 2.376 123.400 121.223 -0.331 0.000 2.395 223 L HA 0.311 4.648 4.340 -0.004 0.000 0.218 223 L C 1.622 178.178 176.870 -0.524 0.000 1.130 223 L CA 1.189 55.700 54.840 -0.548 0.000 0.826 223 L CB -0.640 41.252 42.059 -0.279 0.000 0.941 223 L HN 1.069 nan 8.230 nan 0.000 0.451 224 G N -1.341 107.289 108.800 -0.284 0.000 3.394 224 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.153 224 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.153 224 G C 0.286 175.129 174.900 -0.095 0.000 1.355 224 G CA -0.142 44.878 45.100 -0.133 0.000 1.281 224 G HN -0.004 nan 8.290 nan 0.000 0.738 225 N N 1.035 119.696 118.700 -0.064 0.000 2.322 225 N HA 0.166 4.903 4.740 -0.004 0.000 0.181 225 N C 0.122 175.602 175.510 -0.049 0.000 1.088 225 N CA -0.014 53.011 53.050 -0.043 0.000 0.885 225 N CB 0.300 38.774 38.487 -0.020 0.000 1.013 225 N HN 0.367 nan 8.380 nan 0.000 0.472 226 D N 0.636 120.998 120.400 -0.064 0.000 2.548 226 D HA -0.065 4.573 4.640 -0.004 0.000 0.231 226 D C -0.085 176.177 176.300 -0.063 0.000 1.142 226 D CA 0.912 54.875 54.000 -0.062 0.000 0.866 226 D CB 0.660 41.413 40.800 -0.079 0.000 1.190 226 D HN -0.050 nan 8.370 nan 0.000 0.469 227 T N 2.425 116.953 114.554 -0.044 0.000 2.940 227 T HA 0.618 4.965 4.350 -0.004 0.000 0.288 227 T C -2.455 172.226 174.700 -0.031 0.000 1.033 227 T CA -1.678 60.403 62.100 -0.032 0.000 1.033 227 T CB 1.033 69.895 68.868 -0.010 0.000 1.079 227 T HN 0.237 nan 8.240 nan 0.000 0.496 228 P HA 0.265 nan 4.420 nan 0.000 0.271 228 P C 0.713 177.994 177.300 -0.032 0.000 1.220 228 P CA -0.413 62.686 63.100 -0.003 0.000 0.768 228 P CB 0.643 32.357 31.700 0.024 0.000 0.848 229 K N 2.438 122.813 120.400 -0.042 0.000 2.032 229 K HA -0.190 4.127 4.320 -0.004 0.000 0.218 229 K C -0.184 176.227 176.600 -0.314 0.000 1.054 229 K CA 1.629 57.814 56.287 -0.170 0.000 0.941 229 K CB -0.243 32.199 32.500 -0.097 0.000 0.720 229 K HN 0.454 nan 8.250 nan 0.000 0.449 230 Y N -0.260 120.071 120.300 0.052 0.000 2.360 230 Y HA 0.427 4.975 4.550 -0.004 0.000 0.337 230 Y C -0.538 175.416 175.900 0.090 0.000 1.039 230 Y CA -1.154 57.000 58.100 0.090 0.000 1.109 230 Y CB 1.686 40.214 38.460 0.114 0.000 1.201 230 Y HN 0.024 nan 8.280 nan 0.000 0.458 231 L N 4.356 125.740 121.223 0.268 0.000 2.381 231 L HA 0.564 4.902 4.340 -0.004 0.000 0.274 231 L C -1.498 175.563 176.870 0.319 0.000 0.988 231 L CA -0.594 54.348 54.840 0.171 0.000 0.824 231 L CB 1.285 43.319 42.059 -0.042 0.000 1.263 231 L HN 0.585 nan 8.230 nan 0.000 0.410 232 N N 2.199 121.063 118.700 0.273 0.000 2.372 232 N HA 0.385 5.123 4.740 -0.004 0.000 0.291 232 N C -0.721 174.995 175.510 0.345 0.000 1.024 232 N CA -0.391 52.876 53.050 0.362 0.000 0.873 232 N CB 1.953 40.639 38.487 0.332 0.000 1.206 232 N HN 0.680 nan 8.380 nan 0.000 0.486 233 S N 2.228 118.209 115.700 0.469 0.000 2.560 233 S HA 0.272 4.739 4.470 -0.004 0.000 0.284 233 S C -2.155 172.626 174.600 0.302 0.000 1.327 233 S CA -0.761 57.670 58.200 0.384 0.000 1.055 233 S CB 0.487 63.897 63.200 0.351 0.000 0.868 233 S HN 0.363 nan 8.310 nan 0.000 0.506 234 P HA 0.180 nan 4.420 nan 0.000 0.274 234 P C -0.291 177.212 177.300 0.337 0.000 1.256 234 P CA -0.421 62.824 63.100 0.242 0.000 0.795 234 P CB 0.364 32.153 31.700 0.148 0.000 1.038 235 E N 0.070 120.421 120.200 0.252 0.000 2.481 235 E HA 0.122 4.469 4.350 -0.004 0.000 0.263 235 E C 0.106 176.803 176.600 0.161 0.000 0.992 235 E CA 0.974 57.485 56.400 0.186 0.000 0.938 235 E CB -0.012 29.750 29.700 0.103 0.000 0.933 235 E HN 0.390 nan 8.360 nan 0.000 0.453 236 T N 1.359 115.974 114.554 0.102 0.000 2.816 236 T HA 0.107 4.454 4.350 -0.004 0.000 0.299 236 T C 0.327 174.964 174.700 -0.106 0.000 1.230 236 T CA -0.748 61.378 62.100 0.044 0.000 1.007 236 T CB 1.249 70.177 68.868 0.099 0.000 1.289 236 T HN 0.224 nan 8.240 nan 0.000 0.508 237 D N 0.926 121.289 120.400 -0.062 0.000 2.182 237 D HA -0.078 4.559 4.640 -0.004 0.000 0.201 237 D C 1.772 177.974 176.300 -0.164 0.000 0.986 237 D CA 1.341 55.301 54.000 -0.067 0.000 0.847 237 D CB 0.024 40.801 40.800 -0.038 0.000 0.942 237 D HN 0.636 nan 8.370 nan 0.000 0.467 238 I N -4.140 116.328 120.570 -0.171 0.000 3.968 238 I HA 0.230 4.397 4.170 -0.004 0.000 0.328 238 I C -0.132 175.978 176.117 -0.012 0.000 1.290 238 I CA -0.312 60.929 61.300 -0.097 0.000 1.163 238 I CB 0.352 38.242 38.000 -0.184 0.000 1.024 238 I HN -0.267 nan 8.210 nan 0.000 0.413 239 F N 2.797 122.540 119.950 -0.344 0.000 2.577 239 F HA 0.513 5.037 4.527 -0.005 0.000 0.344 239 F C -1.205 174.412 175.800 -0.305 0.000 1.145 239 F CA -0.765 57.103 58.000 -0.219 0.000 0.996 239 F CB 0.810 39.767 39.000 -0.071 0.000 1.248 239 F HN 0.008 nan 8.300 nan 0.000 0.447 240 H N 5.688 124.520 119.070 -0.398 0.000 2.725 240 H HA 0.305 4.858 4.556 -0.004 0.000 0.283 240 H C 0.843 175.868 175.328 -0.504 0.000 1.110 240 H CA -0.618 55.206 56.048 -0.373 0.000 1.289 240 H CB 1.362 31.022 29.762 -0.169 0.000 1.400 240 H HN 0.581 nan 8.280 nan 0.000 0.493 241 K N 2.061 122.137 120.400 -0.540 0.000 2.218 241 K HA -0.147 4.170 4.320 -0.004 0.000 0.205 241 K C 2.181 178.744 176.600 -0.062 0.000 1.046 241 K CA 1.245 57.327 56.287 -0.341 0.000 0.933 241 K CB 0.016 32.416 32.500 -0.167 0.000 0.728 241 K HN 0.748 nan 8.250 nan 0.000 0.454 242 G N 0.768 109.501 108.800 -0.112 0.000 2.498 242 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.219 242 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.219 242 G C 1.187 175.760 174.900 -0.544 0.000 1.119 242 G CA 0.357 45.312 45.100 -0.240 0.000 0.766 242 G HN 0.263 nan 8.290 nan 0.000 0.552 243 R N -0.665 119.670 120.500 -0.275 0.000 2.629 243 R HA 0.264 4.602 4.340 -0.004 0.000 0.408 243 R C -0.378 175.894 176.300 -0.047 0.000 1.057 243 R CA -0.146 55.832 56.100 -0.204 0.000 1.119 243 R CB 0.671 30.912 30.300 -0.098 0.000 1.403 243 R HN 0.187 nan 8.270 nan 0.000 0.576 244 Q N 0.650 120.480 119.800 0.050 0.000 2.416 244 Q HA 0.439 4.777 4.340 -0.004 0.000 0.281 244 Q C -1.172 174.979 176.000 0.251 0.000 1.067 244 Q CA -0.724 55.170 55.803 0.151 0.000 0.809 244 Q CB 3.085 31.919 28.738 0.160 0.000 1.418 244 Q HN 0.075 nan 8.270 nan 0.000 0.411 245 L N 1.755 123.092 121.223 0.190 0.000 2.343 245 L HA 0.380 4.717 4.340 -0.004 0.000 0.278 245 L C -0.776 176.196 176.870 0.170 0.000 0.996 245 L CA -0.969 53.952 54.840 0.135 0.000 0.831 245 L CB 1.263 43.359 42.059 0.062 0.000 1.232 245 L HN 0.569 nan 8.230 nan 0.000 0.413 246 Y N 3.215 123.573 120.300 0.097 0.000 2.632 246 Y HA 0.329 4.877 4.550 -0.004 0.000 0.329 246 Y C 1.202 177.189 175.900 0.145 0.000 1.174 246 Y CA 1.333 59.527 58.100 0.158 0.000 1.469 246 Y CB 0.757 39.324 38.460 0.178 0.000 1.242 246 Y HN 0.793 nan 8.280 nan 0.000 0.540 247 G N 4.121 112.677 108.800 -0.406 0.000 2.195 247 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.224 247 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.224 247 G C 0.557 175.414 174.900 -0.071 0.000 0.990 247 G CA 0.256 45.213 45.100 -0.238 0.000 0.639 247 G HN 0.752 nan 8.290 nan 0.000 0.514 248 L N 0.044 121.253 121.223 -0.025 0.000 2.109 248 L HA 0.249 4.586 4.340 -0.004 0.000 0.207 248 L C 2.304 179.168 176.870 -0.010 0.000 1.086 248 L CA 2.620 57.458 54.840 -0.004 0.000 0.760 248 L CB -0.756 41.316 42.059 0.022 0.000 0.910 248 L HN 0.404 nan 8.230 nan 0.000 0.437 249 Y N 0.870 121.113 120.300 -0.096 0.000 2.053 249 Y HA -0.330 4.218 4.550 -0.004 0.000 0.277 249 Y C 2.399 178.214 175.900 -0.142 0.000 1.159 249 Y CA 2.366 60.401 58.100 -0.108 0.000 1.125 249 Y CB -0.342 38.049 38.460 -0.116 0.000 0.969 249 Y HN 0.310 nan 8.280 nan 0.000 0.492 250 E N 0.288 120.355 120.200 -0.222 0.000 2.058 250 E HA -0.204 4.144 4.350 -0.004 0.000 0.194 250 E C 2.393 178.813 176.600 -0.300 0.000 0.997 250 E CA 1.558 57.733 56.400 -0.376 0.000 0.801 250 E CB -0.672 28.726 29.700 -0.502 0.000 0.746 250 E HN 0.574 nan 8.360 nan 0.000 0.450 251 A N 0.814 123.530 122.820 -0.172 0.000 1.865 251 A HA -0.286 4.032 4.320 -0.004 0.000 0.217 251 A C 2.037 179.543 177.584 -0.130 0.000 1.191 251 A CA 1.776 53.757 52.037 -0.094 0.000 0.623 251 A CB -0.657 18.330 19.000 -0.022 0.000 0.826 251 A HN 0.234 nan 8.150 nan 0.000 0.444 252 Q N -0.825 118.877 119.800 -0.164 0.000 2.500 252 Q HA -0.136 4.202 4.340 -0.004 0.000 0.213 252 Q C 1.990 177.859 176.000 -0.217 0.000 0.974 252 Q CA 0.746 56.454 55.803 -0.158 0.000 0.918 252 Q CB -0.022 28.637 28.738 -0.131 0.000 0.980 252 Q HN 0.621 nan 8.270 nan 0.000 0.505 253 Q N 0.494 120.108 119.800 -0.311 0.000 2.033 253 Q HA -0.116 4.222 4.340 -0.004 0.000 0.196 253 Q C 1.494 177.388 176.000 -0.178 0.000 0.970 253 Q CA 1.108 56.732 55.803 -0.298 0.000 0.828 253 Q CB -0.085 28.413 28.738 -0.400 0.000 0.895 253 Q HN 0.445 nan 8.270 nan 0.000 0.440 254 D N 0.824 121.134 120.400 -0.149 0.000 2.078 254 D HA -0.099 4.539 4.640 -0.004 0.000 0.193 254 D C 0.691 176.948 176.300 -0.072 0.000 0.990 254 D CA 1.050 54.995 54.000 -0.091 0.000 0.827 254 D CB -0.143 40.621 40.800 -0.060 0.000 0.975 254 D HN 0.083 nan 8.370 nan 0.000 0.451 255 N N -0.578 118.081 118.700 -0.069 0.000 2.448 255 N HA 0.335 5.072 4.740 -0.004 0.000 0.279 255 N C 0.009 175.480 175.510 -0.064 0.000 1.025 255 N CA -0.307 52.710 53.050 -0.055 0.000 0.898 255 N CB 1.843 40.308 38.487 -0.037 0.000 1.303 255 N HN -0.104 nan 8.380 nan 0.000 0.495 256 A N 3.261 126.044 122.820 -0.062 0.000 2.067 256 A HA -0.000 4.317 4.320 -0.004 0.000 0.219 256 A C 0.306 177.863 177.584 -0.044 0.000 1.158 256 A CA 1.158 53.160 52.037 -0.059 0.000 0.661 256 A CB -0.003 18.966 19.000 -0.051 0.000 0.801 256 A HN 0.736 nan 8.150 nan 0.000 0.452 257 E N 0.491 120.667 120.200 -0.039 0.000 3.132 257 E HA 0.209 4.556 4.350 -0.004 0.000 0.241 257 E C -2.838 173.738 176.600 -0.039 0.000 1.196 257 E CA -2.059 54.322 56.400 -0.032 0.000 0.869 257 E CB 1.277 30.961 29.700 -0.026 0.000 1.387 257 E HN 0.314 nan 8.360 nan 0.000 0.393 258 P HA -0.054 nan 4.420 nan 0.000 0.269 258 P C 0.268 177.522 177.300 -0.078 0.000 1.209 258 P CA 0.049 63.113 63.100 -0.061 0.000 0.776 258 P CB 0.840 32.513 31.700 -0.045 0.000 0.876 259 N N 3.196 121.828 118.700 -0.113 0.000 2.457 259 N HA -0.087 4.650 4.740 -0.004 0.000 0.180 259 N C 0.319 175.749 175.510 -0.134 0.000 1.050 259 N CA 0.274 53.259 53.050 -0.108 0.000 0.906 259 N CB 0.374 38.798 38.487 -0.106 0.000 0.968 259 N HN 0.525 nan 8.380 nan 0.000 0.445 260 R N -0.727 119.650 120.500 -0.205 0.000 2.692 260 R HA 0.523 4.861 4.340 -0.004 0.000 0.269 260 R C -1.788 174.422 176.300 -0.150 0.000 1.030 260 R CA -0.859 55.128 56.100 -0.187 0.000 0.882 260 R CB 1.019 31.185 30.300 -0.223 0.000 1.250 260 R HN -0.066 nan 8.270 nan 0.000 0.465 261 L N 1.739 122.922 121.223 -0.066 0.000 2.381 261 L HA 0.559 4.897 4.340 -0.004 0.000 0.268 261 L C -1.253 175.635 176.870 0.029 0.000 0.997 261 L CA -1.372 53.485 54.840 0.028 0.000 0.818 261 L CB 2.260 44.291 42.059 -0.048 0.000 1.310 261 L HN 0.549 nan 8.230 nan 0.000 0.416 262 L N 3.523 124.813 121.223 0.111 0.000 2.298 262 L HA 0.520 4.857 4.340 -0.004 0.000 0.284 262 L C -0.780 176.046 176.870 -0.073 0.000 1.013 262 L CA -0.294 54.563 54.840 0.030 0.000 0.824 262 L CB 1.704 43.835 42.059 0.121 0.000 1.221 262 L HN 0.251 nan 8.230 nan 0.000 0.418 263 V N 6.411 126.225 119.914 -0.165 0.000 2.385 263 V HA 0.503 4.620 4.120 -0.004 0.000 0.269 263 V C 0.277 176.210 176.094 -0.269 0.000 1.043 263 V CA -0.181 61.987 62.300 -0.219 0.000 0.906 263 V CB 0.994 32.651 31.823 -0.275 0.000 0.995 263 V HN 0.665 nan 8.190 nan 0.000 0.467 264 V N 2.330 122.113 119.914 -0.217 0.000 3.181 264 V HA 0.692 4.810 4.120 -0.004 0.000 0.314 264 V C 0.864 176.820 176.094 -0.230 0.000 1.173 264 V CA -0.452 61.720 62.300 -0.214 0.000 1.052 264 V CB 2.142 33.880 31.823 -0.141 0.000 1.123 264 V HN 0.593 nan 8.190 nan 0.000 0.454 265 E N 1.297 121.368 120.200 -0.215 0.000 2.060 265 E HA 0.311 4.658 4.350 -0.004 0.000 0.189 265 E C 0.767 177.184 176.600 -0.305 0.000 0.974 265 E CA 1.568 57.835 56.400 -0.221 0.000 0.808 265 E CB -0.310 29.294 29.700 -0.161 0.000 0.768 265 E HN 1.160 nan 8.360 nan 0.000 0.453 266 G N -2.400 106.191 108.800 -0.349 0.000 2.733 266 G HA2 0.319 4.276 3.960 -0.004 0.000 0.288 266 G HA3 0.319 4.276 3.960 -0.004 0.000 0.288 266 G C -0.452 174.128 174.900 -0.533 0.000 1.373 266 G CA -0.288 44.473 45.100 -0.566 0.000 0.895 266 G HN 0.065 nan 8.290 nan 0.000 0.479 267 Y N 0.126 120.064 120.300 -0.603 0.000 2.069 267 Y HA -0.206 4.342 4.550 -0.004 0.000 0.278 267 Y C 3.081 178.673 175.900 -0.513 0.000 1.175 267 Y CA 1.749 59.366 58.100 -0.805 0.000 1.134 267 Y CB -0.264 37.380 38.460 -1.360 0.000 0.965 267 Y HN 0.207 nan 8.280 nan 0.000 0.498 268 M N -0.320 119.101 119.600 -0.298 0.000 2.319 268 M HA -0.156 4.322 4.480 -0.004 0.000 0.265 268 M C 1.292 177.524 176.300 -0.114 0.000 1.068 268 M CA 1.212 56.437 55.300 -0.124 0.000 1.118 268 M CB -0.841 31.767 32.600 0.013 0.000 1.395 268 M HN 0.313 nan 8.290 nan 0.000 0.435 269 D N -0.020 120.285 120.400 -0.158 0.000 2.117 269 D HA -0.099 4.539 4.640 -0.004 0.000 0.198 269 D C 2.187 178.395 176.300 -0.153 0.000 0.982 269 D CA 1.114 55.022 54.000 -0.154 0.000 0.828 269 D CB -0.096 40.608 40.800 -0.160 0.000 0.967 269 D HN 0.166 nan 8.370 nan 0.000 0.464 270 V N 0.969 120.816 119.914 -0.111 0.000 2.307 270 V HA -0.187 3.930 4.120 -0.004 0.000 0.245 270 V C 2.717 178.706 176.094 -0.175 0.000 1.045 270 V CA 0.984 63.238 62.300 -0.076 0.000 1.024 270 V CB -0.448 31.435 31.823 0.101 0.000 0.651 270 V HN 0.032 nan 8.190 nan 0.000 0.449 271 V N 0.432 120.185 119.914 -0.269 0.000 2.295 271 V HA -0.257 3.861 4.120 -0.004 0.000 0.246 271 V C 2.745 178.740 176.094 -0.165 0.000 1.049 271 V CA 2.048 64.097 62.300 -0.419 0.000 1.024 271 V CB -1.213 30.444 31.823 -0.277 0.000 0.648 271 V HN 0.552 nan 8.190 nan 0.000 0.447 272 A N -0.365 122.395 122.820 -0.099 0.000 1.908 272 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 272 A C 2.245 179.806 177.584 -0.037 0.000 1.181 272 A CA 1.890 53.904 52.037 -0.039 0.000 0.627 272 A CB -0.533 18.421 19.000 -0.076 0.000 0.818 272 A HN 0.503 nan 8.150 nan 0.000 0.445 273 L N -0.979 120.153 121.223 -0.152 0.000 2.027 273 L HA -0.182 4.155 4.340 -0.004 0.000 0.206 273 L C 3.152 179.974 176.870 -0.080 0.000 1.074 273 L CA 1.049 55.762 54.840 -0.211 0.000 0.745 273 L CB -0.627 41.237 42.059 -0.324 0.000 0.898 273 L HN 0.442 nan 8.230 nan 0.000 0.433 274 A N -0.230 122.566 122.820 -0.041 0.000 1.948 274 A HA -0.339 3.979 4.320 -0.004 0.000 0.220 274 A C 2.173 179.793 177.584 0.061 0.000 1.177 274 A CA 2.181 54.253 52.037 0.058 0.000 0.636 274 A CB -0.645 18.499 19.000 0.239 0.000 0.815 274 A HN 0.465 nan 8.150 nan 0.000 0.449 275 Q N -1.024 118.808 119.800 0.053 0.000 2.135 275 Q HA -0.174 4.164 4.340 -0.004 0.000 0.204 275 Q C 0.954 176.880 176.000 -0.123 0.000 0.981 275 Q CA 1.926 57.721 55.803 -0.013 0.000 0.856 275 Q CB -0.562 28.178 28.738 0.003 0.000 0.902 275 Q HN 0.761 nan 8.270 nan 0.000 0.425 276 Y N -1.042 119.216 120.300 -0.071 0.000 2.532 276 Y HA 0.328 4.875 4.550 -0.005 0.000 0.283 276 Y C 1.253 177.120 175.900 -0.054 0.000 1.181 276 Y CA 0.140 58.200 58.100 -0.067 0.000 1.256 276 Y CB 0.487 38.887 38.460 -0.099 0.000 1.112 276 Y HN 0.276 nan 8.280 nan 0.000 0.521 277 G N 0.864 109.691 108.800 0.045 0.000 2.148 277 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.254 277 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.254 277 G C 0.073 174.986 174.900 0.021 0.000 0.981 277 G CA -0.071 45.048 45.100 0.033 0.000 0.670 277 G HN 0.367 nan 8.290 nan 0.000 0.528 278 I N 2.075 122.611 120.570 -0.056 0.000 2.269 278 I HA 0.157 4.324 4.170 -0.004 0.000 0.293 278 I C 0.747 176.671 176.117 -0.322 0.000 1.106 278 I CA -0.416 60.722 61.300 -0.270 0.000 1.248 278 I CB 0.473 38.240 38.000 -0.388 0.000 1.444 278 I HN 0.294 nan 8.210 nan 0.000 0.497 279 N N 6.257 124.853 118.700 -0.173 0.000 2.321 279 N HA -0.053 4.685 4.740 -0.004 0.000 0.242 279 N C -0.060 175.482 175.510 0.053 0.000 1.141 279 N CA -0.301 52.741 53.050 -0.013 0.000 0.864 279 N CB 0.028 38.548 38.487 0.055 0.000 1.100 279 N HN 0.666 nan 8.380 nan 0.000 0.510 280 Y N -2.853 117.454 120.300 0.012 0.000 2.742 280 Y HA 0.705 5.252 4.550 -0.004 0.000 0.248 280 Y C -0.134 175.757 175.900 -0.016 0.000 1.132 280 Y CA -1.609 56.484 58.100 -0.012 0.000 1.142 280 Y CB -0.300 38.148 38.460 -0.020 0.000 1.222 280 Y HN 0.174 nan 8.280 nan 0.000 0.575 281 A N 1.636 124.390 122.820 -0.110 0.000 2.301 281 A HA 0.814 5.131 4.320 -0.004 0.000 0.312 281 A C -0.156 177.419 177.584 -0.016 0.000 1.182 281 A CA -0.096 51.895 52.037 -0.077 0.000 0.826 281 A CB 0.755 19.666 19.000 -0.148 0.000 1.134 281 A HN 0.794 nan 8.150 nan 0.000 0.501 282 V N -1.410 118.488 119.914 -0.027 0.000 3.102 282 V HA 0.980 5.097 4.120 -0.004 0.000 0.312 282 V C -0.193 175.875 176.094 -0.043 0.000 1.135 282 V CA -0.470 61.823 62.300 -0.012 0.000 1.022 282 V CB 1.519 33.325 31.823 -0.028 0.000 1.056 282 V HN 1.809 nan 8.190 nan 0.000 0.436 283 A N 1.520 124.338 122.820 -0.003 0.000 2.343 283 A HA 0.809 5.126 4.320 -0.004 0.000 0.308 283 A C 0.041 177.551 177.584 -0.124 0.000 1.092 283 A CA -0.492 51.485 52.037 -0.099 0.000 0.751 283 A CB 1.268 20.180 19.000 -0.146 0.000 1.203 283 A HN 1.108 nan 8.150 nan 0.000 0.452 284 S N 1.368 116.920 115.700 -0.247 0.000 2.563 284 S HA 0.244 4.712 4.470 -0.004 0.000 0.284 284 S C 1.095 175.570 174.600 -0.209 0.000 1.331 284 S CA -0.133 57.846 58.200 -0.367 0.000 1.047 284 S CB 0.470 63.362 63.200 -0.513 0.000 0.859 284 S HN 0.593 nan 8.310 nan 0.000 0.514 285 L N 1.158 122.322 121.223 -0.098 0.000 2.519 285 L HA 0.274 4.611 4.340 -0.004 0.000 0.194 285 L C 1.809 178.690 176.870 0.018 0.000 1.072 285 L CA 0.346 55.177 54.840 -0.014 0.000 0.845 285 L CB -0.942 41.208 42.059 0.153 0.000 1.138 285 L HN 0.774 nan 8.230 nan 0.000 0.487 286 G N 0.179 109.020 108.800 0.068 0.000 2.447 286 G HA2 0.051 4.008 3.960 -0.004 0.000 0.269 286 G HA3 0.051 4.008 3.960 -0.004 0.000 0.269 286 G C 1.099 176.028 174.900 0.048 0.000 1.455 286 G CA 0.651 45.795 45.100 0.073 0.000 1.061 286 G HN 0.283 nan 8.290 nan 0.000 0.545 287 T N -2.396 112.195 114.554 0.061 0.000 2.995 287 T HA 0.196 4.543 4.350 -0.004 0.000 0.269 287 T C 0.969 175.708 174.700 0.065 0.000 1.091 287 T CA 1.041 63.174 62.100 0.055 0.000 1.128 287 T CB -0.343 68.559 68.868 0.058 0.000 0.891 287 T HN 1.029 nan 8.240 nan 0.000 0.492 288 S N -0.345 115.405 115.700 0.084 0.000 2.596 288 S HA 0.500 4.967 4.470 -0.004 0.000 0.270 288 S C -0.856 173.823 174.600 0.132 0.000 1.155 288 S CA -1.053 57.206 58.200 0.100 0.000 0.827 288 S CB 1.383 64.644 63.200 0.102 0.000 1.130 288 S HN 0.090 nan 8.310 nan 0.000 0.467 289 T N 3.033 117.661 114.554 0.123 0.000 2.851 289 T HA 0.551 4.898 4.350 -0.004 0.000 0.298 289 T C 0.563 175.413 174.700 0.250 0.000 0.977 289 T CA 0.018 62.221 62.100 0.172 0.000 1.126 289 T CB 0.395 69.325 68.868 0.103 0.000 0.916 289 T HN 0.917 nan 8.240 nan 0.000 0.529 290 T N -0.384 114.398 114.554 0.381 0.000 2.938 290 T HA 0.680 5.027 4.350 -0.004 0.000 0.285 290 T C 1.654 176.388 174.700 0.057 0.000 1.028 290 T CA -0.513 61.663 62.100 0.126 0.000 1.005 290 T CB 1.347 70.187 68.868 -0.046 0.000 1.157 290 T HN 0.409 nan 8.240 nan 0.000 0.550 291 A N 0.651 123.487 122.820 0.025 0.000 1.940 291 A HA -0.099 4.219 4.320 -0.004 0.000 0.219 291 A C 1.940 179.388 177.584 -0.228 0.000 1.176 291 A CA 1.813 53.826 52.037 -0.041 0.000 0.631 291 A CB -1.114 17.965 19.000 0.132 0.000 0.814 291 A HN 0.934 nan 8.150 nan 0.000 0.446 292 D N -0.755 119.533 120.400 -0.186 0.000 2.123 292 D HA -0.178 4.460 4.640 -0.004 0.000 0.196 292 D C 1.637 177.815 176.300 -0.203 0.000 0.992 292 D CA 1.831 55.696 54.000 -0.225 0.000 0.833 292 D CB -0.534 40.109 40.800 -0.262 0.000 0.954 292 D HN 0.760 nan 8.370 nan 0.000 0.455 293 H N 0.410 119.421 119.070 -0.099 0.000 2.353 293 H HA -0.059 4.494 4.556 -0.005 0.000 0.300 293 H C 2.270 177.510 175.328 -0.148 0.000 1.090 293 H CA 0.444 56.432 56.048 -0.099 0.000 1.327 293 H CB 0.192 29.911 29.762 -0.071 0.000 1.383 293 H HN 0.079 nan 8.280 nan 0.000 0.508 294 I N 1.022 121.566 120.570 -0.044 0.000 2.142 294 I HA -0.264 3.904 4.170 -0.004 0.000 0.240 294 I C 2.108 178.143 176.117 -0.138 0.000 1.078 294 I CA 1.511 62.741 61.300 -0.117 0.000 1.343 294 I CB -1.134 36.828 38.000 -0.062 0.000 1.046 294 I HN 0.418 nan 8.210 nan 0.000 0.405 295 Q N 0.007 119.655 119.800 -0.254 0.000 2.124 295 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 295 Q C 2.279 178.247 176.000 -0.054 0.000 0.977 295 Q CA 1.115 56.825 55.803 -0.155 0.000 0.850 295 Q CB -0.205 28.393 28.738 -0.234 0.000 0.901 295 Q HN 0.280 nan 8.270 nan 0.000 0.429 296 L N 0.460 121.642 121.223 -0.069 0.000 2.012 296 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 296 L C 2.044 178.884 176.870 -0.050 0.000 1.073 296 L CA 1.679 56.498 54.840 -0.035 0.000 0.748 296 L CB -0.714 41.340 42.059 -0.007 0.000 0.891 296 L HN 0.249 nan 8.230 nan 0.000 0.431 297 L N -2.319 118.832 121.223 -0.120 0.000 2.017 297 L HA -0.236 4.101 4.340 -0.004 0.000 0.208 297 L C 2.305 179.037 176.870 -0.229 0.000 1.073 297 L CA 1.365 56.063 54.840 -0.235 0.000 0.745 297 L CB -0.451 41.348 42.059 -0.433 0.000 0.894 297 L HN 0.156 nan 8.230 nan 0.000 0.432 298 F N -0.898 119.028 119.950 -0.040 0.000 2.604 298 F HA -0.076 4.448 4.527 -0.004 0.000 0.298 298 F C 2.611 178.398 175.800 -0.023 0.000 1.131 298 F CA 0.330 58.313 58.000 -0.028 0.000 1.457 298 F CB -0.072 38.918 39.000 -0.016 0.000 1.095 298 F HN -0.043 nan 8.300 nan 0.000 0.574 299 R N 0.095 120.664 120.500 0.116 0.000 2.153 299 R HA -0.017 4.320 4.340 -0.004 0.000 0.218 299 R C 2.118 178.441 176.300 0.039 0.000 1.072 299 R CA 0.959 57.098 56.100 0.066 0.000 0.990 299 R CB -0.104 30.216 30.300 0.033 0.000 0.889 299 R HN 0.236 nan 8.270 nan 0.000 0.452 300 A N -0.893 121.938 122.820 0.019 0.000 1.997 300 A HA 0.092 4.409 4.320 -0.004 0.000 0.212 300 A C 0.916 178.501 177.584 0.001 0.000 1.178 300 A CA 0.949 52.985 52.037 -0.003 0.000 0.698 300 A CB 0.451 19.435 19.000 -0.026 0.000 0.842 300 A HN 0.285 nan 8.150 nan 0.000 0.458 301 T N -2.695 111.871 114.554 0.021 0.000 2.792 301 T HA 0.348 4.695 4.350 -0.004 0.000 0.303 301 T C -0.718 174.066 174.700 0.140 0.000 1.310 301 T CA -0.568 61.551 62.100 0.031 0.000 1.007 301 T CB 1.134 69.987 68.868 -0.025 0.000 1.335 301 T HN 0.034 nan 8.240 nan 0.000 0.504 302 N N 1.723 120.499 118.700 0.126 0.000 2.254 302 N HA 0.184 4.922 4.740 -0.004 0.000 0.190 302 N C -0.437 175.208 175.510 0.226 0.000 1.107 302 N CA 0.133 53.298 53.050 0.191 0.000 0.869 302 N CB 0.223 38.753 38.487 0.071 0.000 0.983 302 N HN 0.495 nan 8.380 nan 0.000 0.487 303 N N 0.432 119.209 118.700 0.127 0.000 2.549 303 N HA 0.235 4.972 4.740 -0.004 0.000 0.281 303 N C -1.820 173.669 175.510 -0.033 0.000 1.084 303 N CA -0.217 52.868 53.050 0.059 0.000 0.862 303 N CB 1.314 39.796 38.487 -0.008 0.000 1.333 303 N HN -0.352 nan 8.380 nan 0.000 0.523 304 V N 3.982 123.859 119.914 -0.061 0.000 2.487 304 V HA 0.558 4.676 4.120 -0.004 0.000 0.298 304 V C -0.379 175.587 176.094 -0.214 0.000 1.028 304 V CA -0.699 61.479 62.300 -0.203 0.000 0.860 304 V CB 1.313 32.882 31.823 -0.423 0.000 0.991 304 V HN 0.460 nan 8.190 nan 0.000 0.427 305 I N 4.234 124.677 120.570 -0.212 0.000 2.362 305 I HA 0.419 4.587 4.170 -0.004 0.000 0.289 305 I C 0.000 175.924 176.117 -0.322 0.000 0.994 305 I CA 0.068 61.212 61.300 -0.259 0.000 1.158 305 I CB 1.366 39.269 38.000 -0.162 0.000 1.315 305 I HN 0.526 nan 8.210 nan 0.000 0.451 306 C N 4.984 124.005 119.300 -0.464 0.000 2.347 306 C HA 0.404 4.861 4.460 -0.004 0.000 0.353 306 C C 0.455 175.161 174.990 -0.474 0.000 1.273 306 C CA -0.837 57.900 59.018 -0.469 0.000 1.861 306 C CB 0.176 27.686 27.740 -0.383 0.000 2.420 306 C HN 0.885 nan 8.230 nan 0.000 0.542 307 C N 5.855 124.828 119.300 -0.545 0.000 2.264 307 C HA 0.699 5.156 4.460 -0.004 0.000 0.322 307 C C -0.730 173.975 174.990 -0.475 0.000 1.210 307 C CA -0.301 58.478 59.018 -0.397 0.000 1.539 307 C CB -1.758 25.853 27.740 -0.215 0.000 2.167 307 C HN 0.853 nan 8.230 nan 0.000 0.463 308 Y N 2.202 122.431 120.300 -0.118 0.000 2.621 308 Y HA 0.459 5.007 4.550 -0.005 0.000 0.334 308 Y C 0.518 176.527 175.900 0.182 0.000 1.074 308 Y CA -0.647 57.486 58.100 0.055 0.000 1.149 308 Y CB 0.686 39.247 38.460 0.168 0.000 1.302 308 Y HN 0.499 nan 8.280 nan 0.000 0.501 309 D N 0.226 120.856 120.400 0.383 0.000 2.424 309 D HA 0.120 4.758 4.640 -0.004 0.000 0.244 309 D C 1.121 177.635 176.300 0.356 0.000 1.134 309 D CA 0.465 54.639 54.000 0.291 0.000 0.881 309 D CB 1.378 42.292 40.800 0.190 0.000 1.191 309 D HN 0.870 nan 8.370 nan 0.000 0.445 310 G N 1.950 110.909 108.800 0.265 0.000 2.471 310 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.219 310 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.219 310 G C 0.627 175.507 174.900 -0.033 0.000 1.125 310 G CA 0.321 45.484 45.100 0.106 0.000 0.775 310 G HN 0.601 nan 8.290 nan 0.000 0.548 311 D N -0.611 119.810 120.400 0.035 0.000 2.406 311 D HA -0.036 4.601 4.640 -0.004 0.000 0.234 311 D C 1.805 178.097 176.300 -0.012 0.000 1.196 311 D CA -0.053 53.954 54.000 0.011 0.000 0.881 311 D CB 0.419 41.243 40.800 0.041 0.000 1.205 311 D HN 0.169 nan 8.370 nan 0.000 0.453 312 R N 2.342 122.826 120.500 -0.027 0.000 2.120 312 R HA -0.168 4.170 4.340 -0.004 0.000 0.234 312 R C 1.855 178.151 176.300 -0.006 0.000 1.123 312 R CA 1.630 57.707 56.100 -0.038 0.000 0.975 312 R CB -0.424 29.849 30.300 -0.045 0.000 0.866 312 R HN 0.524 nan 8.270 nan 0.000 0.446 313 A N 0.475 123.306 122.820 0.018 0.000 1.865 313 A HA -0.074 4.243 4.320 -0.004 0.000 0.217 313 A C 2.452 180.071 177.584 0.059 0.000 1.191 313 A CA 1.706 53.766 52.037 0.038 0.000 0.623 313 A CB -1.516 17.513 19.000 0.048 0.000 0.826 313 A HN 0.575 nan 8.150 nan 0.000 0.444 314 G N -0.874 107.983 108.800 0.096 0.000 2.442 314 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.219 314 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.219 314 G C 1.725 176.677 174.900 0.087 0.000 1.141 314 G CA 0.902 46.101 45.100 0.164 0.000 0.763 314 G HN 0.568 nan 8.290 nan 0.000 0.554 315 R N 0.064 120.612 120.500 0.080 0.000 2.240 315 R HA 0.047 4.385 4.340 -0.004 0.000 0.203 315 R C 1.680 178.063 176.300 0.138 0.000 1.011 315 R CA 0.777 56.944 56.100 0.110 0.000 1.007 315 R CB 0.046 30.313 30.300 -0.054 0.000 0.911 315 R HN 0.251 nan 8.270 nan 0.000 0.468 316 D N 0.869 121.308 120.400 0.065 0.000 2.149 316 D HA -0.069 4.568 4.640 -0.004 0.000 0.201 316 D C 1.752 178.119 176.300 0.112 0.000 0.972 316 D CA 1.222 55.278 54.000 0.094 0.000 0.835 316 D CB -0.037 40.790 40.800 0.045 0.000 0.966 316 D HN 0.184 nan 8.370 nan 0.000 0.476 317 A N 1.165 123.978 122.820 -0.012 0.000 1.897 317 A HA 0.090 4.407 4.320 -0.004 0.000 0.215 317 A C 2.315 179.688 177.584 -0.352 0.000 1.181 317 A CA 1.754 53.727 52.037 -0.107 0.000 0.620 317 A CB -0.667 18.287 19.000 -0.076 0.000 0.821 317 A HN 0.200 nan 8.150 nan 0.000 0.443 318 A N -0.981 121.419 122.820 -0.701 0.000 1.892 318 A HA -0.244 4.074 4.320 -0.004 0.000 0.218 318 A C 2.139 179.757 177.584 0.058 0.000 1.188 318 A CA 1.524 53.247 52.037 -0.523 0.000 0.631 318 A CB -1.033 17.817 19.000 -0.250 0.000 0.822 318 A HN 0.851 nan 8.150 nan 0.000 0.447 319 W N 0.251 121.604 121.300 0.089 0.000 2.358 319 W HA -0.226 4.432 4.660 -0.005 0.000 0.303 319 W C 2.148 178.708 176.519 0.068 0.000 1.208 319 W CA 1.753 59.160 57.345 0.104 0.000 1.274 319 W CB -0.496 28.964 29.460 0.000 0.000 1.138 319 W HN 0.424 nan 8.180 nan 0.000 0.515 320 C N 0.593 119.959 119.300 0.111 0.000 2.429 320 C HA -0.140 4.317 4.460 -0.004 0.000 0.277 320 C C 3.150 178.148 174.990 0.014 0.000 1.262 320 C CA 1.730 60.773 59.018 0.043 0.000 1.733 320 C CB -1.572 26.228 27.740 0.101 0.000 2.010 320 C HN 0.459 nan 8.230 nan 0.000 0.483 321 A N 0.119 122.988 122.820 0.082 0.000 1.902 321 A HA -0.135 4.182 4.320 -0.004 0.000 0.217 321 A C 2.037 179.732 177.584 0.185 0.000 1.181 321 A CA 1.734 53.881 52.037 0.183 0.000 0.623 321 A CB -0.657 18.548 19.000 0.341 0.000 0.818 321 A HN 0.515 nan 8.150 nan 0.000 0.443 322 L N 0.198 121.500 121.223 0.131 0.000 2.017 322 L HA -0.168 4.169 4.340 -0.004 0.000 0.208 322 L C 2.160 178.943 176.870 -0.146 0.000 1.073 322 L CA 2.530 57.402 54.840 0.054 0.000 0.745 322 L CB -0.747 41.167 42.059 -0.241 0.000 0.894 322 L HN 0.519 nan 8.230 nan 0.000 0.432 323 E N -1.068 118.915 120.200 -0.361 0.000 2.118 323 E HA -0.222 4.126 4.350 -0.004 0.000 0.195 323 E C 1.905 178.467 176.600 -0.063 0.000 0.992 323 E CA 1.827 58.063 56.400 -0.274 0.000 0.804 323 E CB -0.203 29.336 29.700 -0.268 0.000 0.741 323 E HN 0.581 nan 8.360 nan 0.000 0.458 324 T N 0.211 114.775 114.554 0.017 0.000 2.942 324 T HA -0.003 4.345 4.350 -0.004 0.000 0.265 324 T C 1.820 176.651 174.700 0.218 0.000 1.062 324 T CA 0.947 63.115 62.100 0.114 0.000 1.139 324 T CB 0.056 68.998 68.868 0.123 0.000 0.883 324 T HN 0.209 nan 8.240 nan 0.000 0.468 325 A N 0.971 123.917 122.820 0.209 0.000 1.975 325 A HA 0.241 4.558 4.320 -0.004 0.000 0.215 325 A C 2.192 179.928 177.584 0.253 0.000 1.170 325 A CA 0.453 52.677 52.037 0.312 0.000 0.656 325 A CB -0.618 18.558 19.000 0.293 0.000 0.821 325 A HN 0.419 nan 8.150 nan 0.000 0.449 326 L N -0.233 121.056 121.223 0.109 0.000 2.021 326 L HA -0.189 4.149 4.340 -0.004 0.000 0.215 326 L C -0.552 176.292 176.870 -0.044 0.000 1.074 326 L CA 1.871 56.727 54.840 0.026 0.000 0.760 326 L CB -1.499 40.539 42.059 -0.036 0.000 0.889 326 L HN 0.248 nan 8.230 nan 0.000 0.433 327 P HA -0.175 nan 4.420 nan 0.000 0.221 327 P C 0.670 177.676 177.300 -0.490 0.000 1.145 327 P CA 1.436 64.316 63.100 -0.367 0.000 0.795 327 P CB -0.051 31.311 31.700 -0.563 0.000 0.775 328 Y N -2.752 117.555 120.300 0.011 0.000 2.457 328 Y HA 0.203 4.750 4.550 -0.004 0.000 0.263 328 Y C 1.142 176.965 175.900 -0.129 0.000 1.164 328 Y CA -0.041 58.050 58.100 -0.015 0.000 1.274 328 Y CB -0.404 38.103 38.460 0.079 0.000 1.097 328 Y HN -0.140 nan 8.280 nan 0.000 0.523 329 M N 2.244 121.826 119.600 -0.030 0.000 3.436 329 M HA 0.122 4.599 4.480 -0.004 0.000 0.240 329 M C 0.384 176.616 176.300 -0.113 0.000 1.469 329 M CA -0.086 55.149 55.300 -0.109 0.000 1.622 329 M CB -1.543 31.045 32.600 -0.020 0.000 1.098 329 M HN 0.173 nan 8.290 nan 0.000 0.568 330 T N -2.309 112.154 114.554 -0.151 0.000 2.788 330 T HA 0.331 4.678 4.350 -0.004 0.000 0.280 330 T C 0.269 174.902 174.700 -0.112 0.000 0.984 330 T CA -0.944 61.092 62.100 -0.107 0.000 0.972 330 T CB 1.333 70.147 68.868 -0.090 0.000 1.039 330 T HN 0.375 nan 8.240 nan 0.000 0.530 331 D N 0.285 120.643 120.400 -0.071 0.000 2.455 331 D HA 0.375 5.012 4.640 -0.004 0.000 0.241 331 D C 1.461 177.719 176.300 -0.071 0.000 1.138 331 D CA 1.711 55.677 54.000 -0.057 0.000 0.877 331 D CB 0.747 41.527 40.800 -0.034 0.000 1.187 331 D HN 1.021 nan 8.370 nan 0.000 0.451 332 G N 2.666 111.427 108.800 -0.064 0.000 2.254 332 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.225 332 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.225 332 G C 0.397 175.251 174.900 -0.076 0.000 1.003 332 G CA -0.317 44.748 45.100 -0.058 0.000 0.622 332 G HN 0.515 nan 8.290 nan 0.000 0.507 333 R N 0.606 121.014 120.500 -0.154 0.000 2.368 333 R HA 0.655 4.992 4.340 -0.004 0.000 0.302 333 R C -0.154 176.087 176.300 -0.100 0.000 1.002 333 R CA -0.375 55.581 56.100 -0.241 0.000 0.929 333 R CB 1.353 31.181 30.300 -0.786 0.000 1.073 333 R HN 0.330 nan 8.270 nan 0.000 0.464 334 Q N 2.865 122.704 119.800 0.065 0.000 2.321 334 Q HA 0.411 4.748 4.340 -0.004 0.000 0.270 334 Q C -1.839 174.277 176.000 0.193 0.000 1.032 334 Q CA -0.934 54.925 55.803 0.095 0.000 0.784 334 Q CB 1.680 30.450 28.738 0.052 0.000 1.264 334 Q HN 0.364 nan 8.270 nan 0.000 0.448 335 L N 3.726 125.034 121.223 0.142 0.000 2.381 335 L HA 0.622 4.960 4.340 -0.004 0.000 0.274 335 L C -1.426 175.389 176.870 -0.092 0.000 0.988 335 L CA -0.033 54.831 54.840 0.040 0.000 0.824 335 L CB 1.818 43.958 42.059 0.134 0.000 1.263 335 L HN 0.683 nan 8.230 nan 0.000 0.410 336 R N 3.382 123.706 120.500 -0.293 0.000 2.919 336 R HA 0.705 5.042 4.340 -0.004 0.000 0.260 336 R C -1.614 174.295 176.300 -0.653 0.000 1.067 336 R CA -0.698 55.254 56.100 -0.246 0.000 1.003 336 R CB 1.966 32.202 30.300 -0.107 0.000 1.192 336 R HN 0.462 nan 8.270 nan 0.000 0.488 337 F N 1.141 120.960 119.950 -0.219 0.000 2.539 337 F HA 0.444 4.968 4.527 -0.005 0.000 0.328 337 F C -0.063 175.368 175.800 -0.615 0.000 1.148 337 F CA -0.536 57.169 58.000 -0.491 0.000 0.940 337 F CB 1.831 40.344 39.000 -0.812 0.000 1.194 337 F HN 0.131 nan 8.300 nan 0.000 0.438 338 M N 4.504 123.780 119.600 -0.539 0.000 2.364 338 M HA 0.605 5.083 4.480 -0.004 0.000 0.334 338 M C -1.867 174.055 176.300 -0.629 0.000 1.107 338 M CA -0.391 54.638 55.300 -0.451 0.000 0.988 338 M CB 1.330 33.755 32.600 -0.292 0.000 1.673 338 M HN 0.559 nan 8.290 nan 0.000 0.441 339 F N 4.908 124.884 119.950 0.043 0.000 2.493 339 F HA 0.482 5.006 4.527 -0.005 0.000 0.329 339 F C -0.610 175.205 175.800 0.025 0.000 1.126 339 F CA -0.773 57.268 58.000 0.069 0.000 0.937 339 F CB 1.439 40.494 39.000 0.092 0.000 1.146 339 F HN 0.391 nan 8.300 nan 0.000 0.442 340 L N 4.480 125.828 121.223 0.208 0.000 2.399 340 L HA 0.442 4.780 4.340 -0.004 0.000 0.266 340 L C -2.082 174.862 176.870 0.123 0.000 1.114 340 L CA -1.943 52.965 54.840 0.114 0.000 0.804 340 L CB 0.626 42.745 42.059 0.101 0.000 1.146 340 L HN 0.323 nan 8.230 nan 0.000 0.451 341 P HA -0.026 nan 4.420 nan 0.000 0.271 341 P C -1.301 176.041 177.300 0.068 0.000 1.238 341 P CA -0.169 62.972 63.100 0.068 0.000 0.794 341 P CB 0.368 32.098 31.700 0.050 0.000 0.959 342 D N 0.304 120.736 120.400 0.054 0.000 2.316 342 D HA 0.368 5.006 4.640 -0.004 0.000 0.245 342 D C 1.320 177.646 176.300 0.044 0.000 1.171 342 D CA 0.603 54.633 54.000 0.050 0.000 0.856 342 D CB 0.237 41.060 40.800 0.038 0.000 1.090 342 D HN 0.644 nan 8.370 nan 0.000 0.476 343 G N 2.156 110.985 108.800 0.048 0.000 2.141 343 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.231 343 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.231 343 G C 0.103 175.029 174.900 0.044 0.000 0.984 343 G CA -0.338 44.788 45.100 0.042 0.000 0.660 343 G HN 0.427 nan 8.290 nan 0.000 0.525 344 E N 0.938 121.169 120.200 0.052 0.000 2.244 344 E HA 0.587 4.934 4.350 -0.004 0.000 0.266 344 E C -0.570 176.064 176.600 0.056 0.000 0.914 344 E CA -0.359 56.073 56.400 0.052 0.000 0.794 344 E CB 2.121 31.858 29.700 0.061 0.000 1.210 344 E HN 0.473 nan 8.360 nan 0.000 0.414 345 D N -0.397 120.029 120.400 0.044 0.000 2.493 345 D HA 0.338 4.975 4.640 -0.004 0.000 0.239 345 D C -2.307 174.017 176.300 0.039 0.000 1.049 345 D CA -2.078 51.943 54.000 0.035 0.000 1.008 345 D CB 0.983 41.785 40.800 0.003 0.000 1.398 345 D HN -0.095 nan 8.370 nan 0.000 0.513 346 P HA -0.141 nan 4.420 nan 0.000 0.216 346 P C 0.868 178.046 177.300 -0.203 0.000 1.150 346 P CA 1.313 64.390 63.100 -0.039 0.000 0.843 346 P CB 0.202 31.839 31.700 -0.105 0.000 0.787 347 D N -0.690 119.627 120.400 -0.139 0.000 2.092 347 D HA -0.168 4.469 4.640 -0.004 0.000 0.193 347 D C 1.878 178.108 176.300 -0.117 0.000 0.994 347 D CA 2.425 56.348 54.000 -0.129 0.000 0.828 347 D CB -0.795 39.967 40.800 -0.064 0.000 0.963 347 D HN 0.173 nan 8.370 nan 0.000 0.450 348 T N -1.365 113.152 114.554 -0.061 0.000 2.812 348 T HA -0.064 4.284 4.350 -0.004 0.000 0.264 348 T C 2.477 177.144 174.700 -0.055 0.000 1.042 348 T CA 0.755 62.829 62.100 -0.043 0.000 1.140 348 T CB -0.690 68.175 68.868 -0.004 0.000 0.870 348 T HN 0.159 nan 8.240 nan 0.000 0.445 349 L N 0.595 121.805 121.223 -0.021 0.000 1.976 349 L HA -0.015 4.323 4.340 -0.004 0.000 0.209 349 L C 2.866 179.705 176.870 -0.051 0.000 1.071 349 L CA 1.411 56.276 54.840 0.042 0.000 0.746 349 L CB -0.656 41.545 42.059 0.238 0.000 0.890 349 L HN 0.227 nan 8.230 nan 0.000 0.432 350 V N -0.102 119.664 119.914 -0.247 0.000 3.330 350 V HA -0.218 3.899 4.120 -0.004 0.000 0.273 350 V C 2.334 178.011 176.094 -0.695 0.000 1.179 350 V CA 1.399 63.395 62.300 -0.506 0.000 1.174 350 V CB -0.554 30.772 31.823 -0.830 0.000 0.794 350 V HN 0.395 nan 8.190 nan 0.000 0.527 351 R N -0.686 119.564 120.500 -0.416 0.000 2.087 351 R HA 0.116 4.454 4.340 -0.004 0.000 0.213 351 R C 2.371 178.606 176.300 -0.108 0.000 1.137 351 R CA 0.694 56.633 56.100 -0.270 0.000 1.022 351 R CB -0.295 29.935 30.300 -0.116 0.000 0.920 351 R HN 0.352 nan 8.270 nan 0.000 0.451 352 K N 1.074 121.433 120.400 -0.068 0.000 2.020 352 K HA -0.131 4.186 4.320 -0.004 0.000 0.212 352 K C 0.579 177.173 176.600 -0.011 0.000 1.050 352 K CA 1.333 57.608 56.287 -0.021 0.000 0.929 352 K CB -0.056 32.441 32.500 -0.005 0.000 0.714 352 K HN 0.251 nan 8.250 nan 0.000 0.443 353 E N -0.535 119.657 120.200 -0.013 0.000 2.312 353 E HA 0.230 4.577 4.350 -0.004 0.000 0.259 353 E C 0.285 176.869 176.600 -0.026 0.000 1.122 353 E CA -0.700 55.703 56.400 0.006 0.000 0.922 353 E CB 1.029 30.756 29.700 0.044 0.000 1.109 353 E HN 0.225 nan 8.360 nan 0.000 0.442 354 G N 0.238 109.047 108.800 0.015 0.000 2.553 354 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.278 354 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.278 354 G C 0.648 175.558 174.900 0.018 0.000 1.349 354 G CA -0.095 45.022 45.100 0.028 0.000 1.037 354 G HN 0.553 nan 8.290 nan 0.000 0.508 355 K N -0.537 119.906 120.400 0.071 0.000 2.009 355 K HA -0.127 4.190 4.320 -0.004 0.000 0.210 355 K C 2.156 178.838 176.600 0.137 0.000 1.049 355 K CA 1.893 58.239 56.287 0.098 0.000 0.929 355 K CB -0.149 32.436 32.500 0.142 0.000 0.714 355 K HN 0.382 nan 8.250 nan 0.000 0.440 356 E N 0.517 120.782 120.200 0.110 0.000 2.118 356 E HA -0.182 4.166 4.350 -0.004 0.000 0.195 356 E C 2.002 178.653 176.600 0.086 0.000 0.992 356 E CA 1.311 57.768 56.400 0.095 0.000 0.804 356 E CB -0.398 29.344 29.700 0.070 0.000 0.741 356 E HN 0.501 nan 8.360 nan 0.000 0.458 357 A N 0.785 123.654 122.820 0.082 0.000 1.873 357 A HA -0.150 4.167 4.320 -0.004 0.000 0.215 357 A C 2.124 179.748 177.584 0.065 0.000 1.186 357 A CA 1.174 53.247 52.037 0.061 0.000 0.616 357 A CB -0.852 18.180 19.000 0.052 0.000 0.823 357 A HN 0.256 nan 8.150 nan 0.000 0.442 358 F N 0.634 120.567 119.950 -0.029 0.000 2.095 358 F HA -0.190 4.334 4.527 -0.004 0.000 0.298 358 F C 2.244 178.037 175.800 -0.012 0.000 1.104 358 F CA 2.296 60.273 58.000 -0.038 0.000 1.232 358 F CB -0.223 38.732 39.000 -0.076 0.000 0.987 358 F HN 0.390 nan 8.300 nan 0.000 0.475 359 E N -0.027 120.299 120.200 0.210 0.000 2.110 359 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 359 E C 2.136 178.748 176.600 0.020 0.000 0.988 359 E CA 1.078 57.564 56.400 0.143 0.000 0.804 359 E CB -0.295 29.511 29.700 0.176 0.000 0.745 359 E HN 0.453 nan 8.360 nan 0.000 0.458 360 A N 0.544 123.367 122.820 0.004 0.000 2.015 360 A HA -0.108 4.210 4.320 -0.004 0.000 0.219 360 A C 2.031 179.579 177.584 -0.060 0.000 1.163 360 A CA 1.012 53.040 52.037 -0.015 0.000 0.646 360 A CB -0.317 18.684 19.000 0.001 0.000 0.806 360 A HN 0.140 nan 8.150 nan 0.000 0.448 361 R N -1.231 119.190 120.500 -0.132 0.000 2.120 361 R HA -0.065 4.273 4.340 -0.004 0.000 0.234 361 R C 2.100 178.301 176.300 -0.166 0.000 1.123 361 R CA 1.617 57.609 56.100 -0.181 0.000 0.975 361 R CB -0.333 29.762 30.300 -0.341 0.000 0.866 361 R HN 0.556 nan 8.270 nan 0.000 0.446 362 M N 0.554 120.053 119.600 -0.168 0.000 2.149 362 M HA -0.203 4.274 4.480 -0.004 0.000 0.261 362 M C 2.043 178.303 176.300 -0.066 0.000 1.064 362 M CA 1.774 57.003 55.300 -0.118 0.000 1.102 362 M CB -0.114 32.451 32.600 -0.058 0.000 1.369 362 M HN 0.188 nan 8.290 nan 0.000 0.408 363 E N -0.795 119.379 120.200 -0.043 0.000 2.338 363 E HA -0.203 4.145 4.350 -0.004 0.000 0.197 363 E C 1.434 178.030 176.600 -0.008 0.000 1.007 363 E CA 0.697 57.084 56.400 -0.021 0.000 0.849 363 E CB -0.242 29.451 29.700 -0.011 0.000 0.774 363 E HN 0.441 nan 8.360 nan 0.000 0.506 364 Q N 0.650 120.442 119.800 -0.013 0.000 2.444 364 Q HA 0.241 4.578 4.340 -0.004 0.000 0.206 364 Q C 0.269 176.288 176.000 0.033 0.000 0.948 364 Q CA 0.536 56.349 55.803 0.017 0.000 0.946 364 Q CB 0.362 29.111 28.738 0.019 0.000 1.027 364 Q HN 0.368 nan 8.270 nan 0.000 0.513 365 A N 1.034 123.850 122.820 -0.006 0.000 2.540 365 A HA 0.120 4.437 4.320 -0.004 0.000 0.239 365 A C 0.315 177.938 177.584 0.065 0.000 1.061 365 A CA 0.004 52.033 52.037 -0.013 0.000 0.758 365 A CB -0.043 18.909 19.000 -0.081 0.000 0.991 365 A HN 0.273 nan 8.150 nan 0.000 0.502 366 M N 3.888 123.574 119.600 0.144 0.000 2.217 366 M HA 0.153 4.630 4.480 -0.004 0.000 0.352 366 M C -2.109 174.351 176.300 0.266 0.000 1.376 366 M CA -1.277 54.176 55.300 0.255 0.000 1.107 366 M CB 0.261 33.112 32.600 0.419 0.000 1.723 366 M HN 0.389 nan 8.290 nan 0.000 0.461 367 P HA -0.022 nan 4.420 nan 0.000 0.269 367 P C 0.725 178.239 177.300 0.357 0.000 1.217 367 P CA -0.100 63.132 63.100 0.219 0.000 0.783 367 P CB 0.586 32.377 31.700 0.153 0.000 0.898 368 L N 1.992 123.429 121.223 0.357 0.000 2.043 368 L HA -0.292 4.046 4.340 -0.004 0.000 0.212 368 L C 2.203 179.303 176.870 0.384 0.000 1.075 368 L CA 2.566 57.681 54.840 0.458 0.000 0.752 368 L CB -0.705 41.564 42.059 0.349 0.000 0.891 368 L HN 0.458 nan 8.230 nan 0.000 0.432 369 S N -0.388 115.525 115.700 0.354 0.000 2.368 369 S HA -0.181 4.286 4.470 -0.004 0.000 0.225 369 S C 2.082 176.955 174.600 0.456 0.000 1.030 369 S CA 0.911 59.368 58.200 0.429 0.000 0.999 369 S CB -0.811 62.742 63.200 0.588 0.000 0.844 369 S HN 0.528 nan 8.310 nan 0.000 0.459 370 A N 1.258 124.317 122.820 0.399 0.000 1.873 370 A HA 0.097 4.415 4.320 -0.004 0.000 0.215 370 A C 1.987 179.788 177.584 0.361 0.000 1.186 370 A CA 1.408 53.660 52.037 0.359 0.000 0.616 370 A CB -1.122 18.059 19.000 0.301 0.000 0.823 370 A HN 0.538 nan 8.150 nan 0.000 0.442 371 F N 0.361 120.450 119.950 0.232 0.000 2.134 371 F HA -0.138 4.386 4.527 -0.004 0.000 0.299 371 F C 1.884 177.756 175.800 0.120 0.000 1.097 371 F CA 1.507 59.600 58.000 0.154 0.000 1.264 371 F CB -0.441 38.568 39.000 0.015 0.000 1.001 371 F HN 0.215 nan 8.300 nan 0.000 0.479 372 L N -0.905 120.293 121.223 -0.041 0.000 1.970 372 L HA -0.269 4.068 4.340 -0.004 0.000 0.212 372 L C 2.406 179.143 176.870 -0.221 0.000 1.071 372 L CA 1.970 56.702 54.840 -0.180 0.000 0.751 372 L CB -0.667 41.253 42.059 -0.232 0.000 0.889 372 L HN 0.110 nan 8.230 nan 0.000 0.432 373 F N -0.078 119.874 119.950 0.004 0.000 2.186 373 F HA -0.168 4.356 4.527 -0.004 0.000 0.299 373 F C 2.292 178.050 175.800 -0.071 0.000 1.090 373 F CA 1.011 58.999 58.000 -0.021 0.000 1.307 373 F CB -0.522 38.482 39.000 0.006 0.000 1.019 373 F HN 0.205 nan 8.300 nan 0.000 0.489 374 N N -0.203 118.548 118.700 0.086 0.000 2.364 374 N HA -0.126 4.612 4.740 -0.004 0.000 0.183 374 N C 1.749 177.174 175.510 -0.142 0.000 1.022 374 N CA 1.303 54.354 53.050 0.002 0.000 0.883 374 N CB -0.389 38.132 38.487 0.057 0.000 0.965 374 N HN 0.170 nan 8.380 nan 0.000 0.438 375 S N 0.243 115.767 115.700 -0.294 0.000 2.421 375 S HA 0.183 4.650 4.470 -0.004 0.000 0.224 375 S C 2.017 176.359 174.600 -0.430 0.000 1.035 375 S CA 0.117 58.045 58.200 -0.452 0.000 0.953 375 S CB 0.124 62.882 63.200 -0.737 0.000 0.810 375 S HN 0.205 nan 8.310 nan 0.000 0.497 376 L N 0.903 121.927 121.223 -0.331 0.000 2.156 376 L HA -0.021 4.316 4.340 -0.004 0.000 0.208 376 L C 2.435 179.224 176.870 -0.135 0.000 1.095 376 L CA 0.628 55.322 54.840 -0.245 0.000 0.770 376 L CB -0.515 41.452 42.059 -0.153 0.000 0.914 376 L HN 0.276 nan 8.230 nan 0.000 0.439 377 M N 0.205 119.760 119.600 -0.074 0.000 2.080 377 M HA -0.102 4.376 4.480 -0.004 0.000 0.260 377 M C -0.233 176.030 176.300 -0.062 0.000 1.068 377 M CA 1.848 57.129 55.300 -0.032 0.000 1.109 377 M CB -2.215 30.384 32.600 -0.002 0.000 1.342 377 M HN 0.070 nan 8.290 nan 0.000 0.405 378 P HA -0.143 nan 4.420 nan 0.000 0.226 378 P C 1.006 178.250 177.300 -0.093 0.000 1.146 378 P CA 1.202 64.249 63.100 -0.088 0.000 0.773 378 P CB -0.321 31.315 31.700 -0.106 0.000 0.772 379 Q N -0.321 119.413 119.800 -0.111 0.000 2.354 379 Q HA 0.084 4.422 4.340 -0.004 0.000 0.203 379 Q C 1.039 176.994 176.000 -0.075 0.000 0.933 379 Q CA 0.393 56.130 55.803 -0.109 0.000 0.901 379 Q CB 0.207 28.855 28.738 -0.150 0.000 1.007 379 Q HN 0.226 nan 8.270 nan 0.000 0.495 380 V N -1.724 118.155 119.914 -0.059 0.000 2.769 380 V HA 0.477 4.595 4.120 -0.004 0.000 0.312 380 V C -1.028 175.047 176.094 -0.031 0.000 1.058 380 V CA -1.131 61.146 62.300 -0.039 0.000 0.952 380 V CB 2.074 33.882 31.823 -0.025 0.000 1.019 380 V HN -0.127 nan 8.190 nan 0.000 0.445 381 D N 2.998 123.382 120.400 -0.025 0.000 2.460 381 D HA 0.425 5.062 4.640 -0.004 0.000 0.232 381 D C 0.439 176.729 176.300 -0.017 0.000 1.079 381 D CA -0.215 53.772 54.000 -0.022 0.000 0.864 381 D CB 1.633 42.420 40.800 -0.022 0.000 1.048 381 D HN 0.423 nan 8.370 nan 0.000 0.523 382 L N 1.729 122.942 121.223 -0.016 0.000 2.622 382 L HA -0.055 4.282 4.340 -0.004 0.000 0.233 382 L C 2.135 178.996 176.870 -0.015 0.000 1.156 382 L CA 0.892 55.724 54.840 -0.014 0.000 0.866 382 L CB -0.663 41.386 42.059 -0.015 0.000 0.980 382 L HN 0.294 nan 8.230 nan 0.000 0.448 383 S N -2.937 112.754 115.700 -0.015 0.000 2.414 383 S HA 0.012 4.479 4.470 -0.004 0.000 0.227 383 S C 1.058 175.651 174.600 -0.012 0.000 1.022 383 S CA 0.448 58.640 58.200 -0.014 0.000 0.958 383 S CB -0.636 62.556 63.200 -0.013 0.000 0.797 383 S HN 0.479 nan 8.310 nan 0.000 0.493 384 T N -0.965 113.581 114.554 -0.013 0.000 2.945 384 T HA 0.536 4.884 4.350 -0.004 0.000 0.286 384 T C -2.125 172.568 174.700 -0.011 0.000 1.025 384 T CA -2.044 60.050 62.100 -0.012 0.000 1.039 384 T CB 1.716 70.577 68.868 -0.012 0.000 1.068 384 T HN -0.102 nan 8.240 nan 0.000 0.497 385 P HA -0.062 nan 4.420 nan 0.000 0.216 385 P C 0.701 177.996 177.300 -0.008 0.000 1.153 385 P CA 1.137 64.232 63.100 -0.008 0.000 0.848 385 P CB 0.054 31.750 31.700 -0.008 0.000 0.787 386 D N -0.168 120.226 120.400 -0.009 0.000 2.144 386 D HA -0.087 4.551 4.640 -0.004 0.000 0.199 386 D C 2.323 178.617 176.300 -0.011 0.000 0.984 386 D CA 1.627 55.621 54.000 -0.010 0.000 0.834 386 D CB -1.081 39.712 40.800 -0.011 0.000 0.955 386 D HN 0.204 nan 8.370 nan 0.000 0.465 387 G N 0.180 108.972 108.800 -0.012 0.000 2.403 387 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.216 387 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.216 387 G C 1.716 176.610 174.900 -0.009 0.000 1.154 387 G CA 0.179 45.270 45.100 -0.014 0.000 0.784 387 G HN 0.203 nan 8.290 nan 0.000 0.538 388 R N 0.302 120.798 120.500 -0.007 0.000 2.090 388 R HA 0.136 4.474 4.340 -0.004 0.000 0.228 388 R C 2.961 179.263 176.300 0.002 0.000 1.110 388 R CA 0.901 57.000 56.100 -0.002 0.000 0.973 388 R CB -0.239 30.058 30.300 -0.005 0.000 0.869 388 R HN 0.331 nan 8.270 nan 0.000 0.440 389 A N 1.110 123.929 122.820 -0.001 0.000 1.969 389 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 389 A C 2.093 179.677 177.584 -0.000 0.000 1.169 389 A CA 1.176 53.213 52.037 -0.000 0.000 0.635 389 A CB -0.360 18.638 19.000 -0.003 0.000 0.810 389 A HN 0.201 nan 8.150 nan 0.000 0.445 390 R N -0.890 119.607 120.500 -0.005 0.000 2.075 390 R HA -0.076 4.262 4.340 -0.004 0.000 0.232 390 R C 1.989 178.287 176.300 -0.004 0.000 1.126 390 R CA 1.438 57.533 56.100 -0.009 0.000 0.963 390 R CB -0.391 29.898 30.300 -0.019 0.000 0.858 390 R HN 0.399 nan 8.270 nan 0.000 0.435 391 L N 0.623 121.850 121.223 0.006 0.000 2.042 391 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 391 L C 1.971 178.865 176.870 0.040 0.000 1.076 391 L CA 1.882 56.738 54.840 0.027 0.000 0.749 391 L CB -0.619 41.470 42.059 0.052 0.000 0.893 391 L HN 0.125 nan 8.230 nan 0.000 0.432 392 S N -1.120 114.601 115.700 0.034 0.000 2.353 392 S HA -0.213 4.255 4.470 -0.004 0.000 0.222 392 S C 1.826 176.438 174.600 0.020 0.000 1.035 392 S CA 1.810 60.030 58.200 0.033 0.000 1.025 392 S CB -0.629 62.584 63.200 0.022 0.000 0.902 392 S HN 0.592 nan 8.310 nan 0.000 0.440 393 T N 2.962 117.522 114.554 0.010 0.000 2.653 393 T HA -0.108 4.240 4.350 -0.004 0.000 0.268 393 T C 1.701 176.404 174.700 0.005 0.000 1.035 393 T CA 1.275 63.378 62.100 0.005 0.000 1.154 393 T CB -0.510 68.358 68.868 -0.001 0.000 0.862 393 T HN 0.240 nan 8.240 nan 0.000 0.441 394 L N 0.145 121.368 121.223 0.001 0.000 2.005 394 L HA -0.027 4.310 4.340 -0.004 0.000 0.207 394 L C 3.019 179.892 176.870 0.004 0.000 1.072 394 L CA 1.422 56.261 54.840 -0.001 0.000 0.744 394 L CB -0.637 41.406 42.059 -0.026 0.000 0.895 394 L HN 0.251 nan 8.230 nan 0.000 0.433 395 A N -0.222 122.596 122.820 -0.002 0.000 1.903 395 A HA -0.033 4.285 4.320 -0.004 0.000 0.213 395 A C 2.229 179.807 177.584 -0.009 0.000 1.185 395 A CA 0.665 52.683 52.037 -0.032 0.000 0.628 395 A CB -0.549 18.448 19.000 -0.004 0.000 0.830 395 A HN 0.277 nan 8.150 nan 0.000 0.446 396 L N -0.240 120.991 121.223 0.015 0.000 2.012 396 L HA -0.143 4.194 4.340 -0.004 0.000 0.210 396 L C -0.567 176.306 176.870 0.004 0.000 1.073 396 L CA 1.701 56.550 54.840 0.016 0.000 0.748 396 L CB -1.351 40.718 42.059 0.018 0.000 0.891 396 L HN 0.271 nan 8.230 nan 0.000 0.431 397 P HA -0.122 nan 4.420 nan 0.000 0.221 397 P C 1.798 179.092 177.300 -0.009 0.000 1.150 397 P CA 1.183 64.283 63.100 -0.000 0.000 0.800 397 P CB 0.103 31.806 31.700 0.006 0.000 0.787 398 L N -1.335 119.880 121.223 -0.013 0.000 2.044 398 L HA -0.075 4.262 4.340 -0.004 0.000 0.205 398 L C 2.449 179.296 176.870 -0.038 0.000 1.075 398 L CA 1.205 56.024 54.840 -0.036 0.000 0.747 398 L CB -0.807 41.223 42.059 -0.050 0.000 0.903 398 L HN -0.114 nan 8.230 nan 0.000 0.435 399 I N -0.212 120.342 120.570 -0.026 0.000 2.286 399 I HA -0.260 3.908 4.170 -0.004 0.000 0.248 399 I C 2.445 178.560 176.117 -0.003 0.000 1.115 399 I CA 1.195 62.492 61.300 -0.005 0.000 1.392 399 I CB -0.279 37.733 38.000 0.020 0.000 1.065 399 I HN 0.223 nan 8.210 nan 0.000 0.418 400 S N 0.304 116.000 115.700 -0.007 0.000 2.465 400 S HA -0.210 4.257 4.470 -0.004 0.000 0.241 400 S C 1.718 176.303 174.600 -0.025 0.000 1.000 400 S CA 1.027 59.221 58.200 -0.011 0.000 0.964 400 S CB -0.318 62.876 63.200 -0.010 0.000 0.763 400 S HN 0.562 nan 8.310 nan 0.000 0.512 401 Q N 0.429 120.208 119.800 -0.034 0.000 2.424 401 Q HA 0.142 4.479 4.340 -0.004 0.000 0.204 401 Q C -0.100 175.863 176.000 -0.062 0.000 0.933 401 Q CA 0.211 55.981 55.803 -0.055 0.000 0.929 401 Q CB 0.146 28.848 28.738 -0.061 0.000 1.037 401 Q HN 0.311 nan 8.270 nan 0.000 0.511 402 V N 3.903 123.794 119.914 -0.038 0.000 2.455 402 V HA 0.031 4.148 4.120 -0.004 0.000 0.273 402 V C -1.324 174.749 176.094 -0.034 0.000 1.045 402 V CA -0.807 61.475 62.300 -0.031 0.000 0.976 402 V CB 1.032 32.855 31.823 0.001 0.000 0.993 402 V HN 0.167 nan 8.190 nan 0.000 0.475 403 P HA 0.056 nan 4.420 nan 0.000 0.226 403 P C 0.837 178.119 177.300 -0.030 0.000 1.161 403 P CA 0.419 63.492 63.100 -0.044 0.000 0.804 403 P CB 0.353 32.015 31.700 -0.062 0.000 0.829 404 G N 1.363 110.145 108.800 -0.031 0.000 2.299 404 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.256 404 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.256 404 G C 0.791 175.693 174.900 0.003 0.000 1.259 404 G CA -0.138 44.949 45.100 -0.021 0.000 0.943 404 G HN 0.201 nan 8.290 nan 0.000 0.479 405 E N 1.719 121.922 120.200 0.005 0.000 2.046 405 E HA -0.138 4.210 4.350 -0.004 0.000 0.190 405 E C 2.310 178.932 176.600 0.037 0.000 0.982 405 E CA 1.471 57.881 56.400 0.017 0.000 0.800 405 E CB 0.087 29.794 29.700 0.011 0.000 0.756 405 E HN 0.510 nan 8.360 nan 0.000 0.449 406 T N 1.935 116.510 114.554 0.035 0.000 2.684 406 T HA -0.197 4.151 4.350 -0.004 0.000 0.267 406 T C 1.799 176.557 174.700 0.096 0.000 1.036 406 T CA 1.278 63.411 62.100 0.055 0.000 1.148 406 T CB -0.354 68.531 68.868 0.029 0.000 0.863 406 T HN 0.105 nan 8.240 nan 0.000 0.436 407 L N 1.416 122.687 121.223 0.079 0.000 2.012 407 L HA -0.029 4.308 4.340 -0.004 0.000 0.210 407 L C 2.544 179.507 176.870 0.155 0.000 1.073 407 L CA 1.799 56.712 54.840 0.122 0.000 0.748 407 L CB -0.654 41.452 42.059 0.079 0.000 0.891 407 L HN 0.102 nan 8.230 nan 0.000 0.431 408 R N -0.399 120.159 120.500 0.096 0.000 2.073 408 R HA -0.160 4.178 4.340 -0.004 0.000 0.234 408 R C 2.369 178.723 176.300 0.089 0.000 1.134 408 R CA 2.071 58.220 56.100 0.082 0.000 0.952 408 R CB -0.415 29.912 30.300 0.044 0.000 0.850 408 R HN 0.470 nan 8.270 nan 0.000 0.433 409 I N 0.049 120.671 120.570 0.088 0.000 2.163 409 I HA -0.328 3.839 4.170 -0.004 0.000 0.243 409 I C 2.288 178.463 176.117 0.097 0.000 1.085 409 I CA 1.472 62.819 61.300 0.079 0.000 1.347 409 I CB -0.486 37.560 38.000 0.077 0.000 1.044 409 I HN 0.269 nan 8.210 nan 0.000 0.408 410 Y N 1.613 121.943 120.300 0.050 0.000 2.145 410 Y HA -0.224 4.324 4.550 -0.004 0.000 0.286 410 Y C 2.331 178.289 175.900 0.096 0.000 1.145 410 Y CA 1.583 59.719 58.100 0.060 0.000 1.148 410 Y CB -0.313 38.185 38.460 0.064 0.000 0.981 410 Y HN 0.009 nan 8.280 nan 0.000 0.507 411 L N -0.364 120.929 121.223 0.116 0.000 2.046 411 L HA -0.256 4.082 4.340 -0.004 0.000 0.208 411 L C 2.646 179.575 176.870 0.099 0.000 1.077 411 L CA 1.569 56.508 54.840 0.165 0.000 0.747 411 L CB -0.573 41.612 42.059 0.210 0.000 0.896 411 L HN 0.132 nan 8.230 nan 0.000 0.432 412 R N -0.311 120.216 120.500 0.046 0.000 2.083 412 R HA -0.246 4.091 4.340 -0.004 0.000 0.237 412 R C 2.329 178.591 176.300 -0.062 0.000 1.137 412 R CA 1.856 57.968 56.100 0.019 0.000 0.951 412 R CB -0.403 29.907 30.300 0.016 0.000 0.851 412 R HN 0.454 nan 8.270 nan 0.000 0.434 413 Q N 0.690 120.405 119.800 -0.142 0.000 2.061 413 Q HA -0.246 4.091 4.340 -0.004 0.000 0.204 413 Q C 1.866 177.678 176.000 -0.315 0.000 0.984 413 Q CA 1.908 57.586 55.803 -0.208 0.000 0.846 413 Q CB 0.040 28.644 28.738 -0.223 0.000 0.902 413 Q HN 0.154 nan 8.270 nan 0.000 0.421 414 E N 0.101 120.004 120.200 -0.495 0.000 2.150 414 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 414 E C 1.818 177.998 176.600 -0.701 0.000 0.985 414 E CA 0.702 56.723 56.400 -0.631 0.000 0.814 414 E CB -0.295 28.937 29.700 -0.780 0.000 0.752 414 E HN 0.375 nan 8.360 nan 0.000 0.466 415 L N 0.042 121.029 121.223 -0.394 0.000 2.012 415 L HA -0.024 4.314 4.340 -0.004 0.000 0.210 415 L C 2.124 178.918 176.870 -0.128 0.000 1.073 415 L CA 2.485 57.256 54.840 -0.115 0.000 0.748 415 L CB -1.182 40.997 42.059 0.200 0.000 0.891 415 L HN 0.232 nan 8.230 nan 0.000 0.431 416 G N -0.321 108.408 108.800 -0.120 0.000 2.491 416 G HA2 -0.412 3.545 3.960 -0.004 0.000 0.218 416 G HA3 -0.412 3.545 3.960 -0.004 0.000 0.218 416 G C 1.548 176.376 174.900 -0.121 0.000 1.180 416 G CA 0.891 45.933 45.100 -0.097 0.000 0.774 416 G HN 0.593 nan 8.290 nan 0.000 0.562 417 N N 0.686 119.281 118.700 -0.175 0.000 2.104 417 N HA -0.143 4.595 4.740 -0.004 0.000 0.190 417 N C 2.031 177.452 175.510 -0.148 0.000 1.024 417 N CA 1.288 54.244 53.050 -0.156 0.000 0.853 417 N CB -0.195 38.183 38.487 -0.181 0.000 1.008 417 N HN 0.094 nan 8.380 nan 0.000 0.424 418 K N 0.989 121.268 120.400 -0.202 0.000 2.063 418 K HA -0.066 4.251 4.320 -0.004 0.000 0.208 418 K C 2.054 178.606 176.600 -0.080 0.000 1.048 418 K CA 0.722 56.919 56.287 -0.149 0.000 0.928 418 K CB -0.529 31.863 32.500 -0.179 0.000 0.713 418 K HN 0.371 nan 8.250 nan 0.000 0.442 419 L N -0.037 121.145 121.223 -0.068 0.000 2.599 419 L HA 0.056 4.393 4.340 -0.004 0.000 0.230 419 L C 1.078 177.925 176.870 -0.038 0.000 1.141 419 L CA 0.474 55.290 54.840 -0.039 0.000 0.877 419 L CB -0.427 41.617 42.059 -0.026 0.000 1.009 419 L HN 0.399 nan 8.230 nan 0.000 0.447 420 G N 1.012 109.783 108.800 -0.049 0.000 2.143 420 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.248 420 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.248 420 G C 0.120 174.998 174.900 -0.037 0.000 0.991 420 G CA -0.046 45.029 45.100 -0.041 0.000 0.689 420 G HN 0.323 nan 8.290 nan 0.000 0.522 421 I N 0.486 121.030 120.570 -0.042 0.000 2.339 421 I HA 0.377 4.544 4.170 -0.004 0.000 0.290 421 I C 1.367 177.459 176.117 -0.041 0.000 0.994 421 I CA -0.765 60.514 61.300 -0.035 0.000 1.191 421 I CB 1.473 39.455 38.000 -0.029 0.000 1.343 421 I HN -0.035 nan 8.210 nan 0.000 0.458 422 L N 4.205 125.409 121.223 -0.032 0.000 2.616 422 L HA 0.242 4.579 4.340 -0.004 0.000 0.229 422 L C -0.021 176.833 176.870 -0.025 0.000 1.110 422 L CA 0.411 55.231 54.840 -0.032 0.000 0.884 422 L CB 0.078 42.123 42.059 -0.024 0.000 1.115 422 L HN 0.574 nan 8.230 nan 0.000 0.481 423 D N 0.242 120.629 120.400 -0.021 0.000 2.492 423 D HA 0.066 4.704 4.640 -0.004 0.000 0.248 423 D C 0.052 176.343 176.300 -0.015 0.000 1.101 423 D CA -0.297 53.694 54.000 -0.015 0.000 0.840 423 D CB 1.730 42.524 40.800 -0.010 0.000 1.209 423 D HN 0.070 nan 8.370 nan 0.000 0.524 424 D N 1.417 121.809 120.400 -0.013 0.000 2.328 424 D HA -0.102 4.535 4.640 -0.004 0.000 0.226 424 D C 1.047 177.345 176.300 -0.003 0.000 1.066 424 D CA 0.078 54.073 54.000 -0.009 0.000 0.861 424 D CB 0.070 40.865 40.800 -0.009 0.000 0.912 424 D HN 0.224 nan 8.370 nan 0.000 0.521 425 S N -0.164 115.534 115.700 -0.003 0.000 2.414 425 S HA -0.195 4.272 4.470 -0.004 0.000 0.227 425 S C 1.936 176.535 174.600 -0.002 0.000 1.022 425 S CA 0.541 58.740 58.200 -0.001 0.000 0.958 425 S CB -0.399 62.800 63.200 -0.001 0.000 0.797 425 S HN 0.286 nan 8.310 nan 0.000 0.493 426 Q N -0.195 119.602 119.800 -0.004 0.000 2.436 426 Q HA 0.168 4.506 4.340 -0.004 0.000 0.209 426 Q C 0.311 176.309 176.000 -0.004 0.000 0.965 426 Q CA 0.039 55.839 55.803 -0.005 0.000 0.910 426 Q CB -0.089 28.645 28.738 -0.008 0.000 0.980 426 Q HN 0.425 nan 8.270 nan 0.000 0.491 427 L N 0.000 121.222 121.223 -0.002 0.000 2.949 427 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 427 L CA 0.000 54.841 54.840 0.002 0.000 0.813 427 L CB 0.000 42.062 42.059 0.004 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502