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 3d0a_1_B DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQRMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRSPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLRK 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.600 174.600 0.000 0.000 1.055 95 S CA 0.000 58.200 58.200 0.000 0.000 1.107 95 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 96 S N 1.015 116.714 115.700 -0.000 0.000 2.732 96 S HA 0.848 5.312 4.470 -0.010 0.000 0.293 96 S C -0.812 173.788 174.600 0.000 0.000 1.159 96 S CA -0.147 58.053 58.200 -0.000 0.000 0.847 96 S CB 1.587 64.786 63.200 -0.001 0.000 1.169 96 S HN 1.272 nan 8.310 nan 0.000 0.501 97 V N -1.148 118.766 119.914 0.000 0.000 2.495 97 V HA 0.787 4.901 4.120 -0.010 0.000 0.298 97 V C -3.054 173.039 176.094 -0.002 0.000 1.031 97 V CA -1.942 60.359 62.300 0.001 0.000 0.871 97 V CB 0.313 32.139 31.823 0.006 0.000 0.988 97 V HN 0.809 nan 8.190 nan 0.000 0.432 98 P HA 0.295 nan 4.420 nan 0.000 0.271 98 P C 0.012 177.312 177.300 0.001 0.000 1.218 98 P CA 0.159 63.257 63.100 -0.004 0.000 0.780 98 P CB 0.776 32.470 31.700 -0.009 0.000 0.901 99 S N 1.165 116.867 115.700 0.004 0.000 2.562 99 S HA 0.043 4.507 4.470 -0.010 0.000 0.281 99 S C 0.677 175.290 174.600 0.022 0.000 1.333 99 S CA -0.270 57.935 58.200 0.010 0.000 1.052 99 S CB 0.094 63.296 63.200 0.004 0.000 0.884 99 S HN 0.535 nan 8.310 nan 0.000 0.506 100 Q N 2.478 122.295 119.800 0.027 0.000 2.155 100 Q HA 0.316 4.650 4.340 -0.010 0.000 0.220 100 Q C -0.122 175.917 176.000 0.064 0.000 0.819 100 Q CA -0.464 55.363 55.803 0.040 0.000 1.032 100 Q CB 0.020 28.772 28.738 0.024 0.000 1.151 100 Q HN 0.561 nan 8.270 nan 0.000 0.487 101 K N 2.139 122.577 120.400 0.064 0.000 2.378 101 K HA 0.113 4.427 4.320 -0.010 0.000 0.288 101 K C -0.671 176.011 176.600 0.136 0.000 1.057 101 K CA -0.021 56.313 56.287 0.078 0.000 0.971 101 K CB 0.642 33.169 32.500 0.046 0.000 0.975 101 K HN -0.011 nan 8.250 nan 0.000 0.475 102 T N 4.478 119.118 114.554 0.144 0.000 2.866 102 T HA -0.113 4.231 4.350 -0.010 0.000 0.293 102 T C -0.848 174.008 174.700 0.259 0.000 1.005 102 T CA 0.608 62.818 62.100 0.183 0.000 1.162 102 T CB -0.137 68.814 68.868 0.138 0.000 0.968 102 T HN 0.445 nan 8.240 nan 0.000 0.530 103 Y N 2.895 123.271 120.300 0.126 0.000 2.344 103 Y HA 0.258 4.802 4.550 -0.010 0.000 0.328 103 Y C 0.789 176.791 175.900 0.171 0.000 1.067 103 Y CA -1.161 57.009 58.100 0.117 0.000 1.247 103 Y CB 0.743 39.260 38.460 0.094 0.000 1.113 103 Y HN 0.654 nan 8.280 nan 0.000 0.465 104 Q N 3.974 123.735 119.800 -0.065 0.000 2.167 104 Q HA 0.145 4.480 4.340 -0.010 0.000 0.202 104 Q C 1.154 176.977 176.000 -0.294 0.000 0.970 104 Q CA 1.160 56.916 55.803 -0.078 0.000 0.855 104 Q CB 0.063 28.791 28.738 -0.018 0.000 0.911 104 Q HN 1.040 nan 8.270 nan 0.000 0.438 105 G N 0.607 108.946 108.800 -0.768 0.000 2.750 105 G HA2 -0.351 3.604 3.960 -0.010 0.000 0.228 105 G HA3 -0.351 3.604 3.960 -0.010 0.000 0.228 105 G C 0.525 175.235 174.900 -0.316 0.000 1.367 105 G CA 0.288 44.907 45.100 -0.801 0.000 0.871 105 G HN 0.383 nan 8.290 nan 0.000 0.560 106 S N -1.411 114.104 115.700 -0.308 0.000 2.447 106 S HA -0.002 4.462 4.470 -0.010 0.000 0.233 106 S C 1.731 176.044 174.600 -0.479 0.000 1.006 106 S CA 2.171 60.131 58.200 -0.400 0.000 0.957 106 S CB -0.234 62.653 63.200 -0.523 0.000 0.773 106 S HN 0.778 nan 8.310 nan 0.000 0.507 107 Y N 1.419 121.670 120.300 -0.082 0.000 2.457 107 Y HA 0.443 4.987 4.550 -0.010 0.000 0.263 107 Y C 1.684 177.588 175.900 0.007 0.000 1.164 107 Y CA -0.442 57.629 58.100 -0.047 0.000 1.274 107 Y CB -0.253 38.152 38.460 -0.091 0.000 1.097 107 Y HN 0.337 nan 8.280 nan 0.000 0.523 108 G N 1.191 110.043 108.800 0.086 0.000 2.314 108 G HA2 -0.348 3.606 3.960 -0.010 0.000 0.292 108 G HA3 -0.348 3.606 3.960 -0.010 0.000 0.292 108 G C -0.220 174.771 174.900 0.153 0.000 1.059 108 G CA -0.232 44.917 45.100 0.082 0.000 0.982 108 G HN 0.331 nan 8.290 nan 0.000 0.505 109 F N 2.201 122.153 119.950 0.003 0.000 2.506 109 F HA 0.615 5.136 4.527 -0.010 0.000 0.371 109 F C 0.953 176.781 175.800 0.048 0.000 1.078 109 F CA -0.481 57.538 58.000 0.032 0.000 1.195 109 F CB 0.489 39.486 39.000 -0.005 0.000 1.099 109 F HN 0.599 nan 8.300 nan 0.000 0.548 110 R N 5.896 126.120 120.500 -0.459 0.000 2.781 110 R HA 0.718 5.052 4.340 -0.010 0.000 0.269 110 R C -2.128 173.891 176.300 -0.467 0.000 1.025 110 R CA -1.124 54.727 56.100 -0.416 0.000 0.914 110 R CB 1.444 31.630 30.300 -0.189 0.000 1.236 110 R HN 0.654 nan 8.270 nan 0.000 0.465 111 L N 0.216 121.239 121.223 -0.334 0.000 2.330 111 L HA 0.754 5.088 4.340 -0.010 0.000 0.271 111 L C 0.199 176.838 176.870 -0.385 0.000 1.013 111 L CA -0.961 53.677 54.840 -0.336 0.000 0.816 111 L CB 2.148 43.998 42.059 -0.348 0.000 1.287 111 L HN 0.951 nan 8.230 nan 0.000 0.435 112 G N 0.847 109.376 108.800 -0.452 0.000 2.563 112 G HA2 0.768 4.722 3.960 -0.010 0.000 0.302 112 G HA3 0.768 4.722 3.960 -0.010 0.000 0.302 112 G C -1.644 172.757 174.900 -0.832 0.000 1.301 112 G CA -0.333 44.514 45.100 -0.422 0.000 0.965 112 G HN 0.287 nan 8.290 nan 0.000 0.480 113 F N -0.188 119.624 119.950 -0.229 0.000 2.576 113 F HA 0.513 5.035 4.527 -0.009 0.000 0.313 113 F C 0.501 176.257 175.800 -0.074 0.000 1.078 113 F CA -0.977 56.852 58.000 -0.284 0.000 0.921 113 F CB 1.871 40.388 39.000 -0.805 0.000 1.232 113 F HN 0.198 nan 8.300 nan 0.000 0.459 114 L N 1.220 122.539 121.223 0.160 0.000 2.479 114 L HA 0.322 4.656 4.340 -0.010 0.000 0.270 114 L C 0.823 177.802 176.870 0.182 0.000 1.236 114 L CA -0.249 54.681 54.840 0.149 0.000 0.823 114 L CB -0.058 42.078 42.059 0.127 0.000 1.098 114 L HN 0.883 nan 8.230 nan 0.000 0.500 115 H N -0.149 119.006 119.070 0.141 0.000 2.556 115 H HA 0.484 5.035 4.556 -0.010 0.000 0.310 115 H C 0.348 175.735 175.328 0.099 0.000 1.057 115 H CA -0.302 55.822 56.048 0.128 0.000 1.264 115 H CB 1.290 31.110 29.762 0.097 0.000 1.404 115 H HN 0.652 nan 8.280 nan 0.000 0.462 116 S N 1.310 117.068 115.700 0.096 0.000 2.554 116 S HA 0.495 4.959 4.470 -0.010 0.000 0.227 116 S C 1.425 176.053 174.600 0.046 0.000 1.050 116 S CA 0.403 58.648 58.200 0.075 0.000 0.927 116 S CB 0.344 63.601 63.200 0.094 0.000 0.859 116 S HN 1.926 nan 8.310 nan 0.000 0.494 117 G N 1.700 110.520 108.800 0.032 0.000 2.757 117 G HA2 -0.148 3.806 3.960 -0.010 0.000 0.638 117 G HA3 -0.148 3.806 3.960 -0.010 0.000 0.638 117 G C -0.038 174.854 174.900 -0.014 0.000 1.344 117 G CA -0.172 44.932 45.100 0.006 0.000 0.855 117 G HN 0.667 nan 8.290 nan 0.000 0.537 118 T N -2.469 112.065 114.554 -0.033 0.000 3.415 118 T HA 0.735 5.079 4.350 -0.010 0.000 0.282 118 T C 0.740 175.412 174.700 -0.046 0.000 1.007 118 T CA 1.198 63.262 62.100 -0.060 0.000 0.958 118 T CB 0.504 69.313 68.868 -0.099 0.000 1.171 118 T HN 2.265 nan 8.240 nan 0.000 0.500 119 A N 1.199 124.004 122.820 -0.024 0.000 2.546 119 A HA 0.530 4.844 4.320 -0.010 0.000 0.243 119 A C 1.901 179.474 177.584 -0.019 0.000 1.063 119 A CA 0.394 52.421 52.037 -0.017 0.000 0.757 119 A CB -0.189 18.809 19.000 -0.004 0.000 0.991 119 A HN 0.921 nan 8.150 nan 0.000 0.503 120 K N 2.348 122.736 120.400 -0.020 0.000 2.108 120 K HA -0.263 4.051 4.320 -0.010 0.000 0.219 120 K C 2.197 178.790 176.600 -0.012 0.000 1.054 120 K CA 3.107 59.382 56.287 -0.021 0.000 0.945 120 K CB -1.257 31.235 32.500 -0.013 0.000 0.728 120 K HN 0.758 nan 8.250 nan 0.000 0.462 121 S N -1.532 114.169 115.700 0.002 0.000 2.294 121 S HA 0.330 4.795 4.470 -0.010 0.000 0.182 121 S C 0.830 175.441 174.600 0.018 0.000 1.053 121 S CA 0.466 58.675 58.200 0.015 0.000 1.161 121 S CB 0.045 63.257 63.200 0.021 0.000 0.890 121 S HN 1.453 nan 8.310 nan 0.000 0.448 122 V N 2.003 121.930 119.914 0.022 0.000 3.636 122 V HA -0.236 3.878 4.120 -0.010 0.000 0.518 122 V C 1.297 177.420 176.094 0.048 0.000 0.682 122 V CA 0.990 63.308 62.300 0.031 0.000 2.073 122 V CB -0.794 31.044 31.823 0.025 0.000 2.488 122 V HN 0.930 nan 8.190 nan 0.000 0.513 123 T N 2.392 116.977 114.554 0.053 0.000 2.904 123 T HA 0.063 4.407 4.350 -0.010 0.000 0.267 123 T C 0.727 175.481 174.700 0.090 0.000 1.059 123 T CA 1.077 63.216 62.100 0.064 0.000 1.137 123 T CB 0.022 68.922 68.868 0.053 0.000 0.879 123 T HN 1.936 nan 8.240 nan 0.000 0.467 124 C N 1.096 120.455 119.300 0.098 0.000 2.871 124 C HA 0.700 5.154 4.460 -0.010 0.000 0.378 124 C C -0.805 174.267 174.990 0.137 0.000 1.052 124 C CA -0.297 58.800 59.018 0.132 0.000 1.250 124 C CB 0.885 28.713 27.740 0.146 0.000 1.689 124 C HN 0.568 nan 8.230 nan 0.000 0.506 125 T N 4.120 118.775 114.554 0.168 0.000 2.933 125 T HA 0.614 4.958 4.350 -0.010 0.000 0.305 125 T C -1.825 173.018 174.700 0.238 0.000 1.092 125 T CA -0.199 61.998 62.100 0.163 0.000 1.008 125 T CB 1.340 70.255 68.868 0.077 0.000 1.102 125 T HN 0.773 nan 8.240 nan 0.000 0.469 126 Y N 3.017 123.347 120.300 0.050 0.000 2.377 126 Y HA 0.662 5.206 4.550 -0.010 0.000 0.339 126 Y C -0.137 175.755 175.900 -0.013 0.000 1.011 126 Y CA -0.761 57.316 58.100 -0.039 0.000 1.093 126 Y CB 1.867 40.209 38.460 -0.196 0.000 1.201 126 Y HN 0.543 nan 8.280 nan 0.000 0.455 127 S N 8.179 123.453 115.700 -0.710 0.000 2.474 127 S HA 0.366 4.830 4.470 -0.010 0.000 0.320 127 S C -2.083 171.976 174.600 -0.901 0.000 1.067 127 S CA -1.742 56.133 58.200 -0.543 0.000 1.127 127 S CB 0.776 63.885 63.200 -0.152 0.000 0.971 127 S HN 0.649 nan 8.310 nan 0.000 0.472 128 P HA -0.101 nan 4.420 nan 0.000 0.216 128 P C 1.440 178.633 177.300 -0.179 0.000 1.153 128 P CA 1.432 64.360 63.100 -0.286 0.000 0.858 128 P CB 0.091 31.772 31.700 -0.032 0.000 0.789 129 A N -0.723 122.007 122.820 -0.149 0.000 1.908 129 A HA -0.163 4.151 4.320 -0.010 0.000 0.218 129 A C 2.086 179.622 177.584 -0.079 0.000 1.181 129 A CA 1.656 53.641 52.037 -0.085 0.000 0.627 129 A CB -1.606 17.352 19.000 -0.070 0.000 0.818 129 A HN 0.166 nan 8.150 nan 0.000 0.445 130 L N -1.475 119.682 121.223 -0.110 0.000 2.529 130 L HA 0.078 4.413 4.340 -0.010 0.000 0.223 130 L C 0.823 177.642 176.870 -0.086 0.000 1.113 130 L CA 0.392 55.193 54.840 -0.065 0.000 0.861 130 L CB -0.351 41.709 42.059 0.001 0.000 1.012 130 L HN 0.523 nan 8.230 nan 0.000 0.461 131 N N 1.684 120.280 118.700 -0.173 0.000 2.714 131 N HA -0.258 4.476 4.740 -0.010 0.000 0.253 131 N C -0.236 175.239 175.510 -0.058 0.000 1.024 131 N CA 0.777 53.773 53.050 -0.091 0.000 0.726 131 N CB -0.721 37.820 38.487 0.089 0.000 0.908 131 N HN 0.476 nan 8.380 nan 0.000 0.542 132 K N 0.739 120.972 120.400 -0.278 0.000 2.535 132 K HA 0.404 4.718 4.320 -0.010 0.000 0.250 132 K C -0.712 175.766 176.600 -0.203 0.000 0.948 132 K CA -0.855 55.322 56.287 -0.182 0.000 0.796 132 K CB 0.786 33.148 32.500 -0.229 0.000 1.216 132 K HN 0.162 nan 8.250 nan 0.000 0.432 133 M N 4.367 123.921 119.600 -0.076 0.000 2.216 133 M HA 0.414 4.888 4.480 -0.010 0.000 0.356 133 M C -1.716 174.432 176.300 -0.254 0.000 1.205 133 M CA 0.127 55.425 55.300 -0.003 0.000 1.122 133 M CB 0.377 33.033 32.600 0.092 0.000 1.571 133 M HN 0.492 nan 8.290 nan 0.000 0.464 134 F N 5.115 125.059 119.950 -0.009 0.000 2.449 134 F HA 0.632 5.153 4.527 -0.010 0.000 0.342 134 F C -0.136 175.665 175.800 0.002 0.000 1.127 134 F CA -0.511 57.476 58.000 -0.022 0.000 0.975 134 F CB 1.294 40.277 39.000 -0.028 0.000 1.146 134 F HN 0.876 nan 8.300 nan 0.000 0.444 135 C N 0.893 120.261 119.300 0.114 0.000 3.241 135 C HA 0.688 5.143 4.460 -0.010 0.000 0.312 135 C C -0.953 174.092 174.990 0.092 0.000 1.350 135 C CA -1.080 58.003 59.018 0.109 0.000 1.415 135 C CB 1.457 29.263 27.740 0.110 0.000 1.770 135 C HN 0.814 nan 8.230 nan 0.000 0.466 136 Q N 0.677 120.537 119.800 0.100 0.000 2.227 136 Q HA 0.477 4.811 4.340 -0.010 0.000 0.245 136 Q C -0.380 175.679 176.000 0.098 0.000 0.926 136 Q CA -0.547 55.309 55.803 0.088 0.000 0.895 136 Q CB 1.664 30.448 28.738 0.077 0.000 1.230 136 Q HN 0.753 nan 8.270 nan 0.000 0.450 137 L N 1.878 123.149 121.223 0.079 0.000 2.628 137 L HA -0.075 4.259 4.340 -0.010 0.000 0.274 137 L C 0.419 177.328 176.870 0.063 0.000 1.209 137 L CA 1.048 55.925 54.840 0.062 0.000 0.930 137 L CB 0.020 42.083 42.059 0.006 0.000 1.183 137 L HN 1.020 nan 8.230 nan 0.000 0.492 138 A N 2.715 125.582 122.820 0.080 0.000 3.021 138 A HA -0.177 4.137 4.320 -0.010 0.000 0.257 138 A C 0.402 178.029 177.584 0.072 0.000 1.277 138 A CA 1.035 53.111 52.037 0.064 0.000 1.012 138 A CB -1.696 17.323 19.000 0.032 0.000 1.147 138 A HN 0.603 nan 8.150 nan 0.000 0.861 139 K N 0.872 121.330 120.400 0.097 0.000 2.110 139 K HA 0.484 4.799 4.320 -0.010 0.000 0.263 139 K C 0.187 176.850 176.600 0.104 0.000 0.975 139 K CA -0.195 56.141 56.287 0.081 0.000 0.895 139 K CB 0.923 33.470 32.500 0.078 0.000 1.060 139 K HN 0.320 nan 8.250 nan 0.000 0.448 140 T N 1.775 116.357 114.554 0.047 0.000 2.866 140 T HA -0.013 4.331 4.350 -0.010 0.000 0.293 140 T C 0.021 174.787 174.700 0.110 0.000 1.005 140 T CA 0.271 62.383 62.100 0.020 0.000 1.162 140 T CB -0.358 68.411 68.868 -0.164 0.000 0.968 140 T HN 0.440 nan 8.240 nan 0.000 0.530 141 C N 8.011 127.442 119.300 0.219 0.000 2.362 141 C HA 0.388 4.843 4.460 -0.010 0.000 0.309 141 C C -2.294 172.907 174.990 0.351 0.000 1.110 141 C CA -1.859 57.348 59.018 0.315 0.000 1.485 141 C CB 0.075 28.107 27.740 0.487 0.000 1.949 141 C HN 0.618 nan 8.230 nan 0.000 0.419 142 P HA 0.337 nan 4.420 nan 0.000 0.281 142 P C -0.663 176.742 177.300 0.175 0.000 1.252 142 P CA 0.064 63.343 63.100 0.297 0.000 0.778 142 P CB 0.852 32.709 31.700 0.262 0.000 0.895 143 V N 4.693 124.672 119.914 0.109 0.000 2.444 143 V HA 0.259 4.374 4.120 -0.010 0.000 0.294 143 V C 0.034 176.043 176.094 -0.143 0.000 1.022 143 V CA -0.578 61.678 62.300 -0.073 0.000 0.850 143 V CB 1.491 33.425 31.823 0.184 0.000 0.992 143 V HN 0.450 nan 8.190 nan 0.000 0.426 144 Q N 4.752 124.396 119.800 -0.260 0.000 2.256 144 Q HA 0.627 4.961 4.340 -0.010 0.000 0.254 144 Q C -1.060 174.882 176.000 -0.097 0.000 0.916 144 Q CA -0.342 55.364 55.803 -0.161 0.000 0.932 144 Q CB 1.862 30.594 28.738 -0.010 0.000 1.207 144 Q HN 0.605 nan 8.270 nan 0.000 0.426 145 L N 2.681 123.837 121.223 -0.111 0.000 2.272 145 L HA 0.453 4.787 4.340 -0.010 0.000 0.289 145 L C -1.012 175.819 176.870 -0.066 0.000 1.032 145 L CA -0.590 54.255 54.840 0.008 0.000 0.810 145 L CB 0.437 42.624 42.059 0.212 0.000 1.205 145 L HN 0.534 nan 8.230 nan 0.000 0.422 146 W N 3.917 125.148 121.300 -0.115 0.000 2.587 146 W HA 0.650 5.304 4.660 -0.010 0.000 0.324 146 W C -0.410 176.115 176.519 0.009 0.000 1.040 146 W CA -0.712 56.602 57.345 -0.051 0.000 1.222 146 W CB 1.869 31.268 29.460 -0.102 0.000 1.381 146 W HN 0.204 nan 8.180 nan 0.000 0.483 147 V N -0.700 119.378 119.914 0.274 0.000 3.040 147 V HA 0.564 4.678 4.120 -0.010 0.000 0.312 147 V C -0.197 176.013 176.094 0.192 0.000 1.115 147 V CA -0.752 61.687 62.300 0.232 0.000 0.998 147 V CB 2.540 34.470 31.823 0.179 0.000 1.042 147 V HN 0.504 nan 8.190 nan 0.000 0.433 148 D N 0.880 121.381 120.400 0.167 0.000 2.269 148 D HA 0.103 4.737 4.640 -0.010 0.000 0.220 148 D C 1.472 177.842 176.300 0.117 0.000 0.962 148 D CA 1.592 55.669 54.000 0.127 0.000 0.884 148 D CB 0.350 41.204 40.800 0.090 0.000 1.023 148 D HN 0.795 nan 8.370 nan 0.000 0.484 149 S N -0.578 115.211 115.700 0.149 0.000 2.414 149 S HA 0.505 4.969 4.470 -0.010 0.000 0.267 149 S C 0.205 174.899 174.600 0.156 0.000 1.165 149 S CA -0.487 57.812 58.200 0.164 0.000 1.028 149 S CB 0.706 64.028 63.200 0.204 0.000 1.154 149 S HN -0.053 nan 8.310 nan 0.000 0.472 150 T N 2.685 117.320 114.554 0.133 0.000 2.937 150 T HA 0.559 4.903 4.350 -0.010 0.000 0.297 150 T C -2.909 171.640 174.700 -0.252 0.000 0.991 150 T CA -0.881 61.202 62.100 -0.030 0.000 0.990 150 T CB 1.541 70.429 68.868 0.033 0.000 0.991 150 T HN 0.332 nan 8.240 nan 0.000 0.440 151 P HA 0.243 nan 4.420 nan 0.000 0.269 151 P C -2.330 174.703 177.300 -0.444 0.000 1.215 151 P CA -1.137 61.289 63.100 -1.124 0.000 0.780 151 P CB -0.295 30.639 31.700 -1.277 0.000 0.898 152 P HA 0.117 nan 4.420 nan 0.000 0.269 152 P C -2.349 174.901 177.300 -0.083 0.000 1.217 152 P CA -0.651 62.384 63.100 -0.108 0.000 0.783 152 P CB -1.321 30.346 31.700 -0.054 0.000 0.898 153 P HA 0.202 nan 4.420 nan 0.000 0.268 153 P C 0.856 178.144 177.300 -0.021 0.000 1.204 153 P CA 0.899 63.994 63.100 -0.009 0.000 0.768 153 P CB -0.423 nan 31.700 nan 0.000 0.842 154 G N 1.013 109.804 108.800 -0.015 0.000 2.218 154 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.216 154 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.216 154 G C 0.629 175.510 174.900 -0.032 0.000 0.994 154 G CA 0.325 45.411 45.100 -0.022 0.000 0.637 154 G HN 0.860 nan 8.290 nan 0.000 0.505 155 T N 2.573 117.097 114.554 -0.050 0.000 2.940 155 T HA 0.502 4.846 4.350 -0.010 0.000 0.309 155 T C 0.616 175.301 174.700 -0.025 0.000 1.056 155 T CA 0.363 62.410 62.100 -0.087 0.000 1.137 155 T CB 0.812 69.552 68.868 -0.212 0.000 0.976 155 T HN 0.442 nan 8.240 nan 0.000 0.547 156 R N 1.060 121.533 120.500 -0.045 0.000 2.854 156 R HA 0.690 5.024 4.340 -0.010 0.000 0.271 156 R C -1.404 174.885 176.300 -0.019 0.000 0.994 156 R CA -0.932 55.159 56.100 -0.014 0.000 0.945 156 R CB 1.991 32.277 30.300 -0.023 0.000 1.194 156 R HN 0.340 nan 8.270 nan 0.000 0.476 157 V N 2.100 122.027 119.914 0.021 0.000 2.407 157 V HA 0.448 4.562 4.120 -0.010 0.000 0.291 157 V C -0.202 175.937 176.094 0.075 0.000 1.018 157 V CA -0.761 61.574 62.300 0.058 0.000 0.842 157 V CB 1.519 33.425 31.823 0.138 0.000 0.996 157 V HN 0.620 nan 8.190 nan 0.000 0.426 158 R N 3.401 123.946 120.500 0.076 0.000 2.637 158 R HA 0.865 5.200 4.340 -0.010 0.000 0.291 158 R C -0.759 175.602 176.300 0.102 0.000 0.963 158 R CA -0.382 55.762 56.100 0.072 0.000 0.901 158 R CB 1.970 32.291 30.300 0.034 0.000 1.160 158 R HN 0.798 nan 8.270 nan 0.000 0.457 159 A N 4.763 127.633 122.820 0.084 0.000 2.355 159 A HA 0.659 4.973 4.320 -0.010 0.000 0.317 159 A C -1.105 176.467 177.584 -0.019 0.000 1.094 159 A CA -0.800 51.233 52.037 -0.006 0.000 0.764 159 A CB 1.638 20.539 19.000 -0.165 0.000 1.230 159 A HN 0.801 nan 8.150 nan 0.000 0.448 160 M N 2.445 122.012 119.600 -0.055 0.000 2.371 160 M HA 0.659 5.134 4.480 -0.010 0.000 0.287 160 M C -1.016 175.225 176.300 -0.098 0.000 1.149 160 M CA -0.474 54.798 55.300 -0.048 0.000 0.929 160 M CB 1.918 34.502 32.600 -0.026 0.000 1.683 160 M HN 0.962 nan 8.290 nan 0.000 0.470 161 A N 5.162 127.920 122.820 -0.103 0.000 2.306 161 A HA 0.847 5.161 4.320 -0.010 0.000 0.314 161 A C -0.728 176.738 177.584 -0.197 0.000 1.164 161 A CA -0.722 51.226 52.037 -0.149 0.000 0.822 161 A CB 0.445 19.369 19.000 -0.126 0.000 1.130 161 A HN 0.930 nan 8.150 nan 0.000 0.496 162 I N -1.986 118.454 120.570 -0.217 0.000 2.969 162 I HA 0.636 4.800 4.170 -0.010 0.000 0.307 162 I C -1.337 174.621 176.117 -0.264 0.000 1.149 162 I CA -1.162 60.003 61.300 -0.224 0.000 1.008 162 I CB 1.561 39.501 38.000 -0.100 0.000 1.232 162 I HN 0.536 nan 8.210 nan 0.000 0.435 163 Y N 2.398 122.676 120.300 -0.037 0.000 2.425 163 Y HA 0.179 4.729 4.550 0.000 0.000 0.331 163 Y C 1.510 177.390 175.900 -0.033 0.000 1.157 163 Y CA 0.000 58.080 58.100 -0.034 0.000 1.372 163 Y CB 0.890 39.334 38.460 -0.027 0.000 1.253 163 Y HN 0.637 nan 8.280 nan 0.000 0.536 164 K N 1.126 121.601 120.400 0.125 0.000 2.103 164 K HA -0.088 4.226 4.320 -0.010 0.000 0.204 164 K C 0.048 176.683 176.600 0.058 0.000 1.052 164 K CA 0.825 57.146 56.287 0.055 0.000 0.945 164 K CB 0.237 32.755 32.500 0.030 0.000 0.722 164 K HN 0.613 nan 8.250 nan 0.000 0.443 165 Q N 0.727 120.571 119.800 0.073 0.000 2.288 165 Q HA 0.017 4.351 4.340 -0.010 0.000 0.254 165 Q C 1.003 177.023 176.000 0.033 0.000 0.932 165 Q CA 0.156 55.980 55.803 0.035 0.000 0.902 165 Q CB 1.857 30.601 28.738 0.010 0.000 1.203 165 Q HN 0.303 nan 8.270 nan 0.000 0.415 166 S N 1.993 117.703 115.700 0.018 0.000 2.419 166 S HA -0.213 4.251 4.470 -0.010 0.000 0.233 166 S C 1.416 176.019 174.600 0.005 0.000 1.016 166 S CA 1.055 59.264 58.200 0.015 0.000 0.974 166 S CB -0.027 63.178 63.200 0.009 0.000 0.786 166 S HN 0.650 nan 8.310 nan 0.000 0.492 167 Q N 1.392 121.186 119.800 -0.010 0.000 2.234 167 Q HA -0.050 4.284 4.340 -0.010 0.000 0.206 167 Q C 1.527 177.500 176.000 -0.045 0.000 0.980 167 Q CA 1.142 56.928 55.803 -0.028 0.000 0.869 167 Q CB -0.419 28.297 28.738 -0.038 0.000 0.912 167 Q HN 0.612 nan 8.270 nan 0.000 0.436 168 R N -0.686 119.785 120.500 -0.049 0.000 2.508 168 R HA 0.340 4.675 4.340 -0.010 0.000 0.300 168 R C 1.771 178.121 176.300 0.084 0.000 0.970 168 R CA -0.167 55.887 56.100 -0.077 0.000 1.102 168 R CB 0.166 30.250 30.300 -0.361 0.000 1.246 168 R HN 0.173 nan 8.270 nan 0.000 0.539 169 M N 0.877 120.528 119.600 0.087 0.000 2.296 169 M HA -0.122 4.352 4.480 -0.010 0.000 0.265 169 M C 1.840 178.190 176.300 0.084 0.000 1.064 169 M CA 1.742 57.109 55.300 0.111 0.000 1.109 169 M CB 0.122 32.759 32.600 0.061 0.000 1.396 169 M HN 0.076 nan 8.290 nan 0.000 0.430 170 T N -2.582 112.006 114.554 0.056 0.000 3.055 170 T HA -0.025 4.319 4.350 -0.010 0.000 0.265 170 T C 0.660 175.387 174.700 0.046 0.000 1.111 170 T CA 0.091 62.212 62.100 0.036 0.000 1.118 170 T CB -0.282 68.597 68.868 0.017 0.000 0.909 170 T HN 0.492 nan 8.240 nan 0.000 0.501 171 E N 1.404 121.659 120.200 0.091 0.000 2.316 171 E HA 0.321 4.666 4.350 -0.010 0.000 0.275 171 E C -0.691 175.992 176.600 0.138 0.000 1.029 171 E CA -0.594 55.874 56.400 0.113 0.000 0.871 171 E CB 0.930 30.701 29.700 0.119 0.000 1.022 171 E HN 0.107 nan 8.360 nan 0.000 0.418 172 V N 5.111 125.044 119.914 0.032 0.000 2.585 172 V HA -0.026 4.089 4.120 -0.010 0.000 0.296 172 V C 0.095 176.145 176.094 -0.074 0.000 1.035 172 V CA -0.231 62.016 62.300 -0.089 0.000 1.084 172 V CB 1.106 32.817 31.823 -0.187 0.000 0.953 172 V HN 0.490 nan 8.190 nan 0.000 0.483 173 V N 8.027 127.799 119.914 -0.238 0.000 2.470 173 V HA 0.388 4.502 4.120 -0.010 0.000 0.276 173 V C 0.519 176.521 176.094 -0.153 0.000 1.040 173 V CA -0.073 62.052 62.300 -0.292 0.000 1.008 173 V CB 0.183 31.704 31.823 -0.503 0.000 0.990 173 V HN 1.042 nan 8.190 nan 0.000 0.477 174 R N 3.953 124.443 120.500 -0.016 0.000 2.831 174 R HA 0.683 5.017 4.340 -0.010 0.000 0.266 174 R C -0.748 175.621 176.300 0.115 0.000 1.051 174 R CA -1.257 54.891 56.100 0.079 0.000 0.943 174 R CB 1.711 32.083 30.300 0.120 0.000 1.228 174 R HN 0.384 nan 8.270 nan 0.000 0.467 175 R N 0.413 120.993 120.500 0.133 0.000 2.643 175 R HA 0.139 4.473 4.340 -0.010 0.000 0.270 175 R C 0.488 176.874 176.300 0.143 0.000 1.061 175 R CA -0.180 56.002 56.100 0.137 0.000 1.107 175 R CB 0.311 30.685 30.300 0.122 0.000 0.999 175 R HN 0.766 nan 8.270 nan 0.000 0.460 176 C N 1.723 121.128 119.300 0.175 0.000 2.705 176 C HA 0.182 4.636 4.460 -0.010 0.000 0.382 176 C C -1.081 173.982 174.990 0.122 0.000 1.322 176 C CA -1.545 57.564 59.018 0.152 0.000 2.290 176 C CB 0.259 28.104 27.740 0.176 0.000 2.650 176 C HN 0.617 nan 8.230 nan 0.000 0.695 177 P HA -0.148 nan 4.420 nan 0.000 0.218 177 P C 1.424 178.766 177.300 0.069 0.000 1.148 177 P CA 2.132 65.275 63.100 0.073 0.000 0.822 177 P CB -0.310 31.427 31.700 0.062 0.000 0.784 178 H N -0.738 118.310 119.070 -0.036 0.000 2.270 178 H HA -0.136 4.413 4.556 -0.010 0.000 0.299 178 H C 1.885 177.156 175.328 -0.095 0.000 1.077 178 H CA 1.999 57.981 56.048 -0.110 0.000 1.294 178 H CB -0.938 28.687 29.762 -0.228 0.000 1.371 178 H HN 0.216 nan 8.280 nan 0.000 0.491 179 H N -0.524 118.458 119.070 -0.147 0.000 2.457 179 H HA -0.034 4.516 4.556 -0.010 0.000 0.294 179 H C 2.216 177.468 175.328 -0.125 0.000 1.064 179 H CA 0.964 56.892 56.048 -0.200 0.000 1.330 179 H CB 0.173 29.917 29.762 -0.031 0.000 1.395 179 H HN 0.540 nan 8.280 nan 0.000 0.541 180 E N 1.202 121.432 120.200 0.051 0.000 2.209 180 E HA -0.171 4.173 4.350 -0.010 0.000 0.196 180 E C 1.367 177.955 176.600 -0.019 0.000 0.993 180 E CA 0.817 57.232 56.400 0.025 0.000 0.819 180 E CB 0.166 29.891 29.700 0.041 0.000 0.745 180 E HN 0.438 nan 8.360 nan 0.000 0.477 181 R N -1.080 119.385 120.500 -0.059 0.000 2.393 181 R HA 0.171 4.505 4.340 -0.010 0.000 0.244 181 R C 1.511 177.756 176.300 -0.092 0.000 0.920 181 R CA -0.265 55.800 56.100 -0.058 0.000 1.076 181 R CB 0.191 30.473 30.300 -0.030 0.000 1.119 181 R HN 0.157 nan 8.270 nan 0.000 0.524 182 C N 0.777 119.993 119.300 -0.141 0.000 2.522 182 C HA 0.061 4.516 4.460 -0.010 0.000 0.271 182 C C 0.586 175.543 174.990 -0.054 0.000 1.425 182 C CA 0.459 59.391 59.018 -0.143 0.000 1.751 182 C CB -0.810 26.829 27.740 -0.167 0.000 1.775 182 C HN 0.516 nan 8.230 nan 0.000 0.557 183 S N 1.812 117.488 115.700 -0.041 0.000 3.484 183 S HA -0.181 4.284 4.470 -0.010 0.000 0.384 183 S C -0.099 174.490 174.600 -0.018 0.000 0.932 183 S CA 1.063 59.247 58.200 -0.027 0.000 1.293 183 S CB -1.011 62.178 63.200 -0.019 0.000 0.919 183 S HN 0.921 nan 8.310 nan 0.000 0.540 184 D N -0.828 119.560 120.400 -0.020 0.000 2.696 184 D HA 0.286 4.920 4.640 -0.010 0.000 0.269 184 D C 0.326 176.609 176.300 -0.028 0.000 1.319 184 D CA -0.100 53.892 54.000 -0.013 0.000 0.826 184 D CB 0.150 40.951 40.800 0.002 0.000 1.086 184 D HN 0.335 nan 8.370 nan 0.000 0.481 185 S N 1.011 116.687 115.700 -0.040 0.000 2.558 185 S HA -0.032 4.432 4.470 -0.010 0.000 0.293 185 S C 0.888 175.460 174.600 -0.046 0.000 1.292 185 S CA 0.041 58.206 58.200 -0.059 0.000 1.063 185 S CB 0.515 63.680 63.200 -0.059 0.000 0.831 185 S HN 0.343 nan 8.310 nan 0.000 0.499 186 D N 2.702 123.069 120.400 -0.055 0.000 2.328 186 D HA 0.217 4.851 4.640 -0.010 0.000 0.221 186 D C 1.317 177.600 176.300 -0.028 0.000 1.072 186 D CA 0.620 54.602 54.000 -0.031 0.000 0.850 186 D CB -0.488 40.302 40.800 -0.016 0.000 0.922 186 D HN 0.894 nan 8.370 nan 0.000 0.516 187 G N -0.028 108.746 108.800 -0.043 0.000 2.254 187 G HA2 -0.277 3.678 3.960 -0.010 0.000 0.225 187 G HA3 -0.277 3.678 3.960 -0.010 0.000 0.225 187 G C 0.797 175.671 174.900 -0.042 0.000 1.003 187 G CA 0.335 45.414 45.100 -0.035 0.000 0.622 187 G HN 0.405 nan 8.290 nan 0.000 0.507 188 L N 0.000 121.189 121.223 -0.057 0.000 2.885 188 L HA 0.609 4.944 4.340 -0.010 0.000 0.251 188 L C 1.644 178.373 176.870 -0.236 0.000 1.071 188 L CA 0.493 55.303 54.840 -0.051 0.000 0.956 188 L CB 0.265 42.369 42.059 0.074 0.000 1.483 188 L HN 0.392 nan 8.230 nan 0.000 0.525 189 A N 1.835 124.398 122.820 -0.428 0.000 2.454 189 A HA 0.453 4.767 4.320 -0.010 0.000 0.260 189 A C -2.307 174.882 177.584 -0.658 0.000 1.106 189 A CA -0.886 50.507 52.037 -1.073 0.000 0.780 189 A CB -0.571 17.948 19.000 -0.800 0.000 1.044 189 A HN -0.071 nan 8.150 nan 0.000 0.498 190 P HA 0.151 nan 4.420 nan 0.000 0.272 190 P C -1.898 175.270 177.300 -0.220 0.000 1.223 190 P CA -1.197 61.694 63.100 -0.348 0.000 0.784 190 P CB 0.244 31.782 31.700 -0.270 0.000 0.923 191 P HA -0.125 nan 4.420 nan 0.000 0.229 191 P C 1.062 178.351 177.300 -0.017 0.000 1.160 191 P CA 1.163 64.224 63.100 -0.065 0.000 0.777 191 P CB 0.001 31.674 31.700 -0.045 0.000 0.814 192 Q N -0.695 119.101 119.800 -0.007 0.000 2.389 192 Q HA -0.076 4.258 4.340 -0.010 0.000 0.204 192 Q C 0.426 176.421 176.000 -0.007 0.000 0.944 192 Q CA 0.700 56.509 55.803 0.010 0.000 0.908 192 Q CB -1.022 27.721 28.738 0.009 0.000 1.002 192 Q HN 0.425 nan 8.270 nan 0.000 0.493 193 H N 1.203 120.158 119.070 -0.191 0.000 2.848 193 H HA 0.038 4.589 4.556 -0.008 0.000 0.317 193 H C 0.916 176.248 175.328 0.007 0.000 1.046 193 H CA -0.161 55.826 56.048 -0.101 0.000 1.470 193 H CB 1.750 31.419 29.762 -0.157 0.000 1.483 193 H HN 0.130 nan 8.280 nan 0.000 0.548 194 L N 5.154 126.466 121.223 0.147 0.000 2.044 194 L HA 0.040 4.375 4.340 -0.010 0.000 0.205 194 L C 0.625 177.526 176.870 0.053 0.000 1.075 194 L CA 1.533 56.434 54.840 0.102 0.000 0.747 194 L CB 0.131 42.251 42.059 0.101 0.000 0.903 194 L HN 0.477 nan 8.230 nan 0.000 0.435 195 I N 0.964 121.560 120.570 0.043 0.000 2.342 195 I HA 0.252 4.417 4.170 -0.010 0.000 0.291 195 I C 0.043 176.251 176.117 0.151 0.000 1.010 195 I CA -0.271 60.974 61.300 -0.090 0.000 1.308 195 I CB 0.827 38.718 38.000 -0.180 0.000 1.400 195 I HN 0.149 nan 8.210 nan 0.000 0.488 196 R N 4.338 124.911 120.500 0.122 0.000 2.832 196 R HA 0.759 5.094 4.340 -0.010 0.000 0.271 196 R C -1.254 175.181 176.300 0.224 0.000 0.996 196 R CA -0.996 55.266 56.100 0.270 0.000 0.977 196 R CB 2.611 33.009 30.300 0.165 0.000 1.168 196 R HN 0.307 nan 8.270 nan 0.000 0.482 197 V N 1.796 121.807 119.914 0.161 0.000 2.459 197 V HA 0.221 4.335 4.120 -0.010 0.000 0.295 197 V C -0.146 175.958 176.094 0.018 0.000 1.029 197 V CA -0.683 61.608 62.300 -0.016 0.000 0.874 197 V CB 1.644 33.373 31.823 -0.157 0.000 0.985 197 V HN 0.682 nan 8.190 nan 0.000 0.438 198 E N 2.613 122.815 120.200 0.003 0.000 2.266 198 E HA 0.521 4.865 4.350 -0.010 0.000 0.277 198 E C 1.008 177.615 176.600 0.011 0.000 1.018 198 E CA 0.310 56.729 56.400 0.032 0.000 0.840 198 E CB 1.364 31.104 29.700 0.066 0.000 1.082 198 E HN 1.028 nan 8.360 nan 0.000 0.395 199 G N 2.814 111.621 108.800 0.012 0.000 2.159 199 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.256 199 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.256 199 G C -0.035 174.844 174.900 -0.035 0.000 0.977 199 G CA 0.090 45.191 45.100 0.000 0.000 0.652 199 G HN 0.489 nan 8.290 nan 0.000 0.531 200 N N 0.112 118.785 118.700 -0.045 0.000 2.491 200 N HA 0.449 5.183 4.740 -0.010 0.000 0.274 200 N C 1.413 176.893 175.510 -0.050 0.000 1.023 200 N CA -0.658 52.352 53.050 -0.068 0.000 0.902 200 N CB 1.149 39.571 38.487 -0.108 0.000 1.267 200 N HN 0.050 nan 8.380 nan 0.000 0.503 201 L N 2.373 123.569 121.223 -0.044 0.000 2.275 201 L HA 0.024 4.358 4.340 -0.010 0.000 0.215 201 L C 1.686 178.534 176.870 -0.036 0.000 1.119 201 L CA 0.849 55.671 54.840 -0.031 0.000 0.790 201 L CB 0.015 42.056 42.059 -0.029 0.000 0.919 201 L HN 0.340 nan 8.230 nan 0.000 0.443 202 R N -0.431 120.036 120.500 -0.054 0.000 2.388 202 R HA 0.145 4.479 4.340 -0.010 0.000 0.247 202 R C 0.295 176.548 176.300 -0.079 0.000 0.931 202 R CA -0.239 55.825 56.100 -0.059 0.000 1.082 202 R CB 0.397 30.659 30.300 -0.063 0.000 1.135 202 R HN 0.070 nan 8.270 nan 0.000 0.525 203 V N 1.820 121.679 119.914 -0.092 0.000 2.740 203 V HA -0.003 4.112 4.120 -0.010 0.000 0.303 203 V C -0.122 175.869 176.094 -0.171 0.000 1.054 203 V CA 0.385 62.585 62.300 -0.167 0.000 1.106 203 V CB 0.984 32.693 31.823 -0.191 0.000 0.957 203 V HN 0.246 nan 8.190 nan 0.000 0.486 204 E N 4.723 124.762 120.200 -0.268 0.000 2.293 204 E HA 0.411 4.755 4.350 -0.010 0.000 0.270 204 E C -1.937 174.439 176.600 -0.373 0.000 0.879 204 E CA -0.552 55.733 56.400 -0.192 0.000 0.756 204 E CB 2.404 32.045 29.700 -0.098 0.000 1.208 204 E HN 0.709 nan 8.360 nan 0.000 0.428 205 Y N 1.266 121.512 120.300 -0.091 0.000 2.352 205 Y HA 0.386 4.930 4.550 -0.010 0.000 0.339 205 Y C -0.391 175.492 175.900 -0.027 0.000 0.992 205 Y CA -0.927 57.085 58.100 -0.147 0.000 1.100 205 Y CB 1.326 39.509 38.460 -0.462 0.000 1.192 205 Y HN 0.334 nan 8.280 nan 0.000 0.458 206 L N 4.042 125.406 121.223 0.235 0.000 2.333 206 L HA 0.516 4.850 4.340 -0.010 0.000 0.280 206 L C -1.117 175.948 176.870 0.325 0.000 1.004 206 L CA -0.377 54.593 54.840 0.217 0.000 0.820 206 L CB 1.375 43.514 42.059 0.133 0.000 1.247 206 L HN 0.554 nan 8.230 nan 0.000 0.416 207 D N 3.798 124.348 120.400 0.250 0.000 2.462 207 D HA 0.117 4.752 4.640 -0.010 0.000 0.249 207 D C -0.846 175.545 176.300 0.152 0.000 1.117 207 D CA -0.254 53.896 54.000 0.251 0.000 0.900 207 D CB 0.665 41.603 40.800 0.231 0.000 1.039 207 D HN 0.605 nan 8.370 nan 0.000 0.516 208 D N 2.122 122.595 120.400 0.122 0.000 2.531 208 D HA -0.089 4.546 4.640 -0.010 0.000 0.239 208 D C 1.457 177.791 176.300 0.057 0.000 1.144 208 D CA 0.225 54.268 54.000 0.072 0.000 0.869 208 D CB 0.911 41.741 40.800 0.050 0.000 1.160 208 D HN 0.472 nan 8.370 nan 0.000 0.484 209 R N 4.083 124.611 120.500 0.047 0.000 2.152 209 R HA -0.172 4.162 4.340 -0.010 0.000 0.232 209 R C 1.728 178.044 176.300 0.027 0.000 1.117 209 R CA 2.089 58.212 56.100 0.038 0.000 0.981 209 R CB -1.101 29.218 30.300 0.032 0.000 0.870 209 R HN 0.705 nan 8.270 nan 0.000 0.451 210 N N -1.264 117.449 118.700 0.023 0.000 2.463 210 N HA -0.050 4.684 4.740 -0.010 0.000 0.183 210 N C 1.756 177.271 175.510 0.009 0.000 1.064 210 N CA 1.050 54.108 53.050 0.015 0.000 0.879 210 N CB 0.704 39.198 38.487 0.013 0.000 1.148 210 N HN 0.531 nan 8.380 nan 0.000 0.451 211 T N -3.814 110.745 114.554 0.008 0.000 3.037 211 T HA 0.092 4.437 4.350 -0.010 0.000 0.251 211 T C 0.727 175.417 174.700 -0.016 0.000 1.079 211 T CA -0.108 61.989 62.100 -0.004 0.000 1.067 211 T CB -0.391 68.473 68.868 -0.006 0.000 0.948 211 T HN 0.113 nan 8.240 nan 0.000 0.496 212 F N -0.032 119.914 119.950 -0.006 0.000 2.748 212 F HA -0.197 4.325 4.527 -0.010 0.000 0.370 212 F C 0.788 176.535 175.800 -0.088 0.000 0.620 212 F CA 0.099 58.088 58.000 -0.018 0.000 1.233 212 F CB -2.403 36.581 39.000 -0.027 0.000 1.708 212 F HN 0.492 nan 8.300 nan 0.000 0.298 213 R N -0.045 120.409 120.500 -0.078 0.000 2.539 213 R HA 0.477 4.811 4.340 -0.010 0.000 0.275 213 R C 0.058 176.332 176.300 -0.043 0.000 1.077 213 R CA -0.119 55.896 56.100 -0.142 0.000 1.097 213 R CB 0.492 30.743 30.300 -0.081 0.000 1.018 213 R HN 0.593 nan 8.270 nan 0.000 0.483 214 H N -0.097 118.906 119.070 -0.113 0.000 2.467 214 H HA 0.314 4.865 4.556 -0.009 0.000 0.331 214 H C -0.090 175.236 175.328 -0.003 0.000 1.120 214 H CA -0.636 55.315 56.048 -0.161 0.000 1.270 214 H CB 1.574 30.998 29.762 -0.564 0.000 1.466 214 H HN 0.661 nan 8.280 nan 0.000 0.504 215 S N 1.513 117.379 115.700 0.275 0.000 2.607 215 S HA 0.504 4.968 4.470 -0.010 0.000 0.273 215 S C -1.305 173.417 174.600 0.203 0.000 1.148 215 S CA -0.945 57.370 58.200 0.191 0.000 0.833 215 S CB 1.899 65.157 63.200 0.097 0.000 1.130 215 S HN 0.431 nan 8.310 nan 0.000 0.470 216 V N 1.023 120.985 119.914 0.081 0.000 2.588 216 V HA 0.888 5.002 4.120 -0.010 0.000 0.304 216 V C -1.172 174.871 176.094 -0.085 0.000 1.042 216 V CA -0.528 61.690 62.300 -0.138 0.000 0.877 216 V CB 1.478 33.192 31.823 -0.181 0.000 0.996 216 V HN 1.158 nan 8.190 nan 0.000 0.425 217 V N 7.498 127.308 119.914 -0.173 0.000 2.709 217 V HA 0.843 4.957 4.120 -0.010 0.000 0.308 217 V C -0.837 175.185 176.094 -0.120 0.000 1.062 217 V CA 0.097 62.346 62.300 -0.085 0.000 0.901 217 V CB 2.239 34.031 31.823 -0.051 0.000 1.003 217 V HN 1.249 nan 8.190 nan 0.000 0.425 218 V N 4.081 123.950 119.914 -0.075 0.000 2.864 218 V HA 0.808 4.922 4.120 -0.010 0.000 0.314 218 V C -2.811 173.251 176.094 -0.054 0.000 1.073 218 V CA -2.857 59.390 62.300 -0.089 0.000 0.956 218 V CB 1.691 33.443 31.823 -0.118 0.000 1.023 218 V HN 0.741 nan 8.190 nan 0.000 0.435 219 P HA 0.137 nan 4.420 nan 0.000 0.268 219 P C -1.054 176.227 177.300 -0.031 0.000 1.204 219 P CA 0.242 63.322 63.100 -0.035 0.000 0.768 219 P CB -0.014 31.656 31.700 -0.051 0.000 0.842 220 Y N 3.200 123.443 120.300 -0.095 0.000 2.526 220 Y HA 0.118 4.662 4.550 -0.010 0.000 0.330 220 Y C 0.333 176.173 175.900 -0.100 0.000 1.156 220 Y CA 0.669 58.709 58.100 -0.100 0.000 1.419 220 Y CB 0.412 38.797 38.460 -0.126 0.000 1.250 220 Y HN 0.318 nan 8.280 nan 0.000 0.540 221 E N 7.879 127.522 120.200 -0.928 0.000 2.248 221 E HA 0.330 4.674 4.350 -0.010 0.000 0.267 221 E C -2.614 173.418 176.600 -0.947 0.000 0.877 221 E CA -2.283 53.709 56.400 -0.680 0.000 0.759 221 E CB 1.767 31.237 29.700 -0.384 0.000 1.182 221 E HN 0.502 nan 8.360 nan 0.000 0.418 222 P HA 0.085 nan 4.420 nan 0.000 0.269 222 P C -2.364 174.787 177.300 -0.249 0.000 1.217 222 P CA -0.760 62.211 63.100 -0.216 0.000 0.783 222 P CB -0.266 31.398 31.700 -0.058 0.000 0.898 223 P HA 0.155 nan 4.420 nan 0.000 0.271 223 P C 0.125 177.329 177.300 -0.160 0.000 1.244 223 P CA 0.155 63.131 63.100 -0.208 0.000 0.793 223 P CB -0.014 31.559 31.700 -0.211 0.000 0.984 224 E N -0.076 120.032 120.200 -0.154 0.000 2.369 224 E HA 0.483 4.828 4.350 -0.010 0.000 0.255 224 E C 0.424 176.968 176.600 -0.093 0.000 1.172 224 E CA -0.290 56.041 56.400 -0.115 0.000 0.932 224 E CB -0.552 29.083 29.700 -0.108 0.000 1.040 224 E HN 0.613 nan 8.360 nan 0.000 0.454 225 V N -0.209 119.662 119.914 -0.071 0.000 2.673 225 V HA 0.459 4.573 4.120 -0.010 0.000 0.303 225 V C 1.777 177.839 176.094 -0.053 0.000 1.046 225 V CA 1.259 63.526 62.300 -0.054 0.000 1.126 225 V CB -0.135 31.663 31.823 -0.042 0.000 0.934 225 V HN 2.042 nan 8.190 nan 0.000 0.487 226 G N 2.880 111.652 108.800 -0.046 0.000 2.143 226 G HA2 0.009 3.963 3.960 -0.010 0.000 0.249 226 G HA3 0.009 3.963 3.960 -0.010 0.000 0.249 226 G C 0.377 175.244 174.900 -0.054 0.000 0.981 226 G CA 0.949 46.025 45.100 -0.040 0.000 0.665 226 G HN 2.335 nan 8.290 nan 0.000 0.528 227 S N -1.310 114.340 115.700 -0.082 0.000 2.548 227 S HA 0.670 5.135 4.470 -0.010 0.000 0.286 227 S C 0.489 174.986 174.600 -0.173 0.000 1.098 227 S CA 1.051 59.175 58.200 -0.127 0.000 0.930 227 S CB 1.655 64.762 63.200 -0.154 0.000 1.070 227 S HN 1.084 nan 8.310 nan 0.000 0.480 228 D N 0.461 120.704 120.400 -0.262 0.000 2.369 228 D HA 0.411 5.045 4.640 -0.010 0.000 0.211 228 D C 0.658 176.500 176.300 -0.763 0.000 1.077 228 D CA 0.684 54.466 54.000 -0.362 0.000 0.842 228 D CB -0.529 40.148 40.800 -0.205 0.000 0.947 228 D HN 1.073 nan 8.370 nan 0.000 0.509 229 C N -2.578 116.268 119.300 -0.756 0.000 3.288 229 C HA 0.796 5.250 4.460 -0.010 0.000 0.318 229 C C -0.184 174.506 174.990 -0.501 0.000 1.356 229 C CA -0.753 57.732 59.018 -0.887 0.000 1.359 229 C CB 1.348 28.116 27.740 -1.619 0.000 1.688 229 C HN 0.086 nan 8.230 nan 0.000 0.467 230 T N 2.282 116.595 114.554 -0.403 0.000 2.799 230 T HA 0.585 4.929 4.350 -0.010 0.000 0.286 230 T C 0.016 174.544 174.700 -0.286 0.000 0.973 230 T CA 0.167 62.073 62.100 -0.323 0.000 1.035 230 T CB 1.107 69.769 68.868 -0.343 0.000 0.932 230 T HN 0.853 nan 8.240 nan 0.000 0.469 231 T N 4.773 119.152 114.554 -0.291 0.000 2.771 231 T HA 0.505 4.849 4.350 -0.010 0.000 0.281 231 T C -0.060 174.421 174.700 -0.365 0.000 0.982 231 T CA -0.652 61.276 62.100 -0.287 0.000 0.978 231 T CB 0.424 69.126 68.868 -0.276 0.000 0.930 231 T HN 0.329 nan 8.240 nan 0.000 0.447 232 I N 2.920 123.305 120.570 -0.308 0.000 2.460 232 I HA 0.310 4.474 4.170 -0.010 0.000 0.298 232 I C 0.208 176.098 176.117 -0.378 0.000 0.989 232 I CA -0.713 60.337 61.300 -0.417 0.000 1.173 232 I CB 1.371 39.076 38.000 -0.492 0.000 1.338 232 I HN 0.708 nan 8.210 nan 0.000 0.456 233 H N 5.489 124.381 119.070 -0.297 0.000 2.641 233 H HA 0.362 4.912 4.556 -0.010 0.000 0.295 233 H C -1.003 174.196 175.328 -0.215 0.000 1.070 233 H CA -0.405 55.545 56.048 -0.164 0.000 1.257 233 H CB 0.699 30.412 29.762 -0.083 0.000 1.393 233 H HN 0.353 nan 8.280 nan 0.000 0.464 234 Y N 1.634 122.043 120.300 0.182 0.000 2.354 234 Y HA 0.215 4.760 4.550 -0.009 0.000 0.322 234 Y C 0.481 176.432 175.900 0.085 0.000 1.253 234 Y CA -0.488 57.665 58.100 0.088 0.000 1.272 234 Y CB 0.984 39.489 38.460 0.076 0.000 1.255 234 Y HN 0.591 nan 8.280 nan 0.000 0.500 235 N N 0.110 118.906 118.700 0.159 0.000 2.225 235 N HA 0.387 5.122 4.740 -0.010 0.000 0.298 235 N C -2.060 173.413 175.510 -0.062 0.000 1.076 235 N CA -0.838 52.285 53.050 0.121 0.000 0.792 235 N CB 1.657 40.196 38.487 0.088 0.000 1.498 235 N HN 0.396 nan 8.380 nan 0.000 0.474 236 Y N 1.337 121.708 120.300 0.119 0.000 2.335 236 Y HA 0.331 4.875 4.550 -0.010 0.000 0.338 236 Y C 0.512 176.426 175.900 0.022 0.000 0.977 236 Y CA -0.756 57.390 58.100 0.076 0.000 1.114 236 Y CB 1.388 39.888 38.460 0.067 0.000 1.182 236 Y HN 0.425 nan 8.280 nan 0.000 0.463 237 M N 2.070 121.729 119.600 0.098 0.000 2.419 237 M HA 0.210 4.684 4.480 -0.010 0.000 0.252 237 M C -0.626 175.575 176.300 -0.165 0.000 1.143 237 M CA 0.183 55.468 55.300 -0.025 0.000 0.985 237 M CB -0.210 32.377 32.600 -0.022 0.000 1.489 237 M HN 0.574 nan 8.290 nan 0.000 0.484 238 C N 0.783 120.043 119.300 -0.066 0.000 2.985 238 C HA 0.524 4.978 4.460 -0.010 0.000 0.314 238 C C -0.352 174.657 174.990 0.032 0.000 1.215 238 C CA -0.983 57.992 59.018 -0.073 0.000 1.414 238 C CB 1.727 29.512 27.740 0.075 0.000 1.842 238 C HN 0.382 nan 8.230 nan 0.000 0.477 239 N N 1.685 120.429 118.700 0.073 0.000 2.513 239 N HA 0.168 4.903 4.740 -0.010 0.000 0.274 239 N C 0.987 176.551 175.510 0.091 0.000 1.189 239 N CA 0.058 53.160 53.050 0.086 0.000 0.975 239 N CB 1.491 40.045 38.487 0.111 0.000 1.157 239 N HN 0.715 nan 8.380 nan 0.000 0.465 240 S N 0.221 115.958 115.700 0.062 0.000 2.419 240 S HA -0.145 4.319 4.470 -0.010 0.000 0.235 240 S C 1.807 176.455 174.600 0.080 0.000 1.019 240 S CA 1.378 59.615 58.200 0.063 0.000 0.982 240 S CB -0.128 63.088 63.200 0.026 0.000 0.789 240 S HN 0.751 nan 8.310 nan 0.000 0.490 241 S N -0.285 115.461 115.700 0.078 0.000 2.527 241 S HA 0.074 4.539 4.470 -0.010 0.000 0.222 241 S C 0.728 175.378 174.600 0.083 0.000 0.985 241 S CA -0.286 57.957 58.200 0.072 0.000 0.921 241 S CB -0.785 62.453 63.200 0.063 0.000 0.772 241 S HN 0.397 nan 8.310 nan 0.000 0.529 242 C N 3.655 123.025 119.300 0.116 0.000 2.519 242 C HA 0.250 4.704 4.460 -0.010 0.000 0.402 242 C C 0.927 175.976 174.990 0.099 0.000 1.475 242 C CA -0.389 58.710 59.018 0.135 0.000 1.504 242 C CB -1.738 26.132 27.740 0.216 0.000 2.454 242 C HN 0.528 nan 8.230 nan 0.000 0.615 243 M N 3.531 123.171 119.600 0.068 0.000 2.245 243 M HA 0.390 4.864 4.480 -0.010 0.000 0.344 243 M C 1.515 177.848 176.300 0.055 0.000 1.170 243 M CA 0.960 56.288 55.300 0.046 0.000 1.135 243 M CB -0.007 32.607 32.600 0.023 0.000 1.574 243 M HN 1.254 nan 8.290 nan 0.000 0.452 244 G N 0.853 109.681 108.800 0.046 0.000 2.176 244 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.253 244 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.253 244 G C 0.482 175.426 174.900 0.075 0.000 0.979 244 G CA 0.489 45.620 45.100 0.051 0.000 0.641 244 G HN 1.369 nan 8.290 nan 0.000 0.530 245 G N -1.003 107.856 108.800 0.097 0.000 3.244 245 G HA2 0.541 4.495 3.960 -0.010 0.000 0.197 245 G HA3 0.541 4.495 3.960 -0.010 0.000 0.197 245 G C 1.301 176.302 174.900 0.167 0.000 1.531 245 G CA 0.457 45.639 45.100 0.137 0.000 0.747 245 G HN 0.222 nan 8.290 nan 0.000 0.763 246 M N 0.399 120.120 119.600 0.203 0.000 2.213 246 M HA 0.021 4.496 4.480 -0.010 0.000 0.263 246 M C 1.154 177.531 176.300 0.129 0.000 1.062 246 M CA 1.035 56.498 55.300 0.271 0.000 1.105 246 M CB -0.311 32.438 32.600 0.248 0.000 1.385 246 M HN 0.622 nan 8.290 nan 0.000 0.417 247 N N 1.343 120.095 118.700 0.087 0.000 2.727 247 N HA -0.242 4.492 4.740 -0.010 0.000 0.249 247 N C -0.738 174.785 175.510 0.023 0.000 1.048 247 N CA 0.560 53.633 53.050 0.038 0.000 0.714 247 N CB -0.335 38.154 38.487 0.003 0.000 0.959 247 N HN 0.494 nan 8.380 nan 0.000 0.544 248 R N -2.289 118.238 120.500 0.046 0.000 3.936 248 R HA -0.136 4.198 4.340 -0.010 0.000 0.366 248 R C -0.786 175.531 176.300 0.028 0.000 1.158 248 R CA 1.105 57.226 56.100 0.036 0.000 0.969 248 R CB -2.076 28.238 30.300 0.022 0.000 1.504 248 R HN 0.273 nan 8.270 nan 0.000 0.538 249 S N 1.324 117.048 115.700 0.040 0.000 2.489 249 S HA 0.366 4.830 4.470 -0.010 0.000 0.277 249 S C -2.076 172.610 174.600 0.144 0.000 1.230 249 S CA -1.131 57.097 58.200 0.048 0.000 1.053 249 S CB 1.349 64.495 63.200 -0.091 0.000 0.955 249 S HN -0.054 nan 8.310 nan 0.000 0.488 250 P HA 0.290 nan 4.420 nan 0.000 0.271 250 P C -0.507 176.849 177.300 0.094 0.000 1.218 250 P CA -0.367 62.766 63.100 0.055 0.000 0.780 250 P CB 0.303 32.012 31.700 0.016 0.000 0.901 251 I N -0.919 119.645 120.570 -0.009 0.000 2.846 251 I HA 0.597 4.762 4.170 -0.010 0.000 0.307 251 I C -1.078 174.965 176.117 -0.123 0.000 1.053 251 I CA -1.406 59.845 61.300 -0.082 0.000 1.050 251 I CB 1.781 39.681 38.000 -0.168 0.000 1.239 251 I HN 0.031 nan 8.210 nan 0.000 0.439 252 L N 2.488 123.625 121.223 -0.143 0.000 2.334 252 L HA 0.545 4.879 4.340 -0.010 0.000 0.276 252 L C -0.250 176.461 176.870 -0.264 0.000 1.014 252 L CA -0.610 54.117 54.840 -0.188 0.000 0.815 252 L CB 1.877 43.862 42.059 -0.123 0.000 1.268 252 L HN 0.622 nan 8.230 nan 0.000 0.428 253 T N 3.574 117.842 114.554 -0.476 0.000 2.744 253 T HA 0.533 4.878 4.350 -0.010 0.000 0.291 253 T C 0.014 174.449 174.700 -0.441 0.000 0.957 253 T CA -0.197 61.586 62.100 -0.527 0.000 1.002 253 T CB 0.545 68.912 68.868 -0.835 0.000 0.919 253 T HN 0.266 nan 8.240 nan 0.000 0.468 254 I N 4.717 125.163 120.570 -0.207 0.000 2.304 254 I HA 0.328 4.492 4.170 -0.010 0.000 0.291 254 I C -0.147 175.971 176.117 0.003 0.000 1.018 254 I CA -0.755 60.505 61.300 -0.067 0.000 1.260 254 I CB 0.835 38.822 38.000 -0.022 0.000 1.390 254 I HN 0.343 nan 8.210 nan 0.000 0.475 255 I N 5.976 126.619 120.570 0.122 0.000 2.321 255 I HA 0.279 4.444 4.170 -0.010 0.000 0.291 255 I C 0.450 176.738 176.117 0.284 0.000 0.998 255 I CA -0.227 61.211 61.300 0.230 0.000 1.227 255 I CB 1.144 39.370 38.000 0.376 0.000 1.368 255 I HN 0.554 nan 8.210 nan 0.000 0.466 256 T N 4.259 118.910 114.554 0.161 0.000 2.856 256 T HA 0.664 5.008 4.350 -0.010 0.000 0.283 256 T C -0.589 174.033 174.700 -0.131 0.000 1.008 256 T CA -0.783 61.348 62.100 0.052 0.000 0.997 256 T CB 2.295 71.187 68.868 0.040 0.000 0.992 256 T HN 0.249 nan 8.240 nan 0.000 0.454 257 L N 2.828 123.811 121.223 -0.400 0.000 2.289 257 L HA 0.587 4.921 4.340 -0.010 0.000 0.285 257 L C -0.181 176.542 176.870 -0.244 0.000 1.049 257 L CA -0.055 54.481 54.840 -0.507 0.000 0.804 257 L CB 0.828 42.264 42.059 -1.038 0.000 1.195 257 L HN 0.959 nan 8.230 nan 0.000 0.428 258 E N 1.518 121.618 120.200 -0.167 0.000 2.383 258 E HA 0.494 4.838 4.350 -0.010 0.000 0.275 258 E C -1.539 175.013 176.600 -0.080 0.000 0.918 258 E CA -1.053 55.296 56.400 -0.086 0.000 0.764 258 E CB 1.439 31.113 29.700 -0.043 0.000 1.252 258 E HN 0.511 nan 8.360 nan 0.000 0.449 259 D N 0.788 121.160 120.400 -0.047 0.000 2.414 259 D HA 0.002 4.636 4.640 -0.010 0.000 0.259 259 D C 0.970 177.252 176.300 -0.029 0.000 1.269 259 D CA -0.098 53.878 54.000 -0.040 0.000 1.028 259 D CB 0.425 41.216 40.800 -0.014 0.000 1.093 259 D HN 0.410 nan 8.370 nan 0.000 0.545 260 S N -1.148 114.539 115.700 -0.023 0.000 2.442 260 S HA -0.142 4.322 4.470 -0.010 0.000 0.236 260 S C 1.523 176.117 174.600 -0.010 0.000 1.007 260 S CA 0.869 59.059 58.200 -0.017 0.000 0.965 260 S CB -0.553 62.638 63.200 -0.014 0.000 0.773 260 S HN 0.415 nan 8.310 nan 0.000 0.504 261 S N 0.376 116.072 115.700 -0.006 0.000 2.556 261 S HA 0.505 4.969 4.470 -0.010 0.000 0.216 261 S C 1.391 175.991 174.600 -0.000 0.000 0.970 261 S CA 0.203 58.402 58.200 -0.002 0.000 0.912 261 S CB 0.405 63.605 63.200 0.001 0.000 0.790 261 S HN 0.983 nan 8.310 nan 0.000 0.504 262 G N 2.257 111.055 108.800 -0.004 0.000 2.159 262 G HA2 -0.199 3.756 3.960 -0.010 0.000 0.227 262 G HA3 -0.199 3.756 3.960 -0.010 0.000 0.227 262 G C -0.333 174.568 174.900 0.002 0.000 0.986 262 G CA -0.672 44.428 45.100 -0.001 0.000 0.651 262 G HN 0.413 nan 8.290 nan 0.000 0.523 263 N N 0.413 119.116 118.700 0.004 0.000 2.497 263 N HA 0.315 5.049 4.740 -0.010 0.000 0.268 263 N C 0.371 175.894 175.510 0.023 0.000 1.171 263 N CA -0.238 52.821 53.050 0.014 0.000 0.948 263 N CB 1.596 40.094 38.487 0.019 0.000 1.069 263 N HN 0.341 nan 8.380 nan 0.000 0.460 264 L N 2.887 124.135 121.223 0.041 0.000 2.513 264 L HA 0.023 4.357 4.340 -0.010 0.000 0.272 264 L C 0.808 177.754 176.870 0.126 0.000 1.187 264 L CA 0.581 55.467 54.840 0.076 0.000 0.895 264 L CB 0.215 42.331 42.059 0.096 0.000 1.147 264 L HN 0.560 nan 8.230 nan 0.000 0.483 265 L N 4.381 125.648 121.223 0.073 0.000 2.685 265 L HA 0.521 4.855 4.340 -0.010 0.000 0.235 265 L C 0.852 177.688 176.870 -0.056 0.000 1.070 265 L CA 0.272 55.145 54.840 0.055 0.000 0.888 265 L CB 0.169 42.226 42.059 -0.005 0.000 1.203 265 L HN 0.781 nan 8.230 nan 0.000 0.499 266 G N 0.059 108.812 108.800 -0.080 0.000 2.547 266 G HA2 0.567 4.521 3.960 -0.010 0.000 0.291 266 G HA3 0.567 4.521 3.960 -0.010 0.000 0.291 266 G C -1.930 173.043 174.900 0.123 0.000 1.471 266 G CA -0.504 44.546 45.100 -0.083 0.000 0.798 266 G HN -0.091 nan 8.290 nan 0.000 0.504 267 R N 0.130 120.863 120.500 0.388 0.000 2.561 267 R HA 0.513 4.847 4.340 -0.010 0.000 0.266 267 R C -1.718 174.817 176.300 0.390 0.000 1.091 267 R CA -0.678 55.655 56.100 0.388 0.000 0.927 267 R CB 1.826 32.296 30.300 0.282 0.000 1.240 267 R HN 0.706 nan 8.270 nan 0.000 0.449 268 N N 0.129 119.044 118.700 0.359 0.000 2.647 268 N HA 0.542 5.276 4.740 -0.010 0.000 0.266 268 N C -1.953 173.698 175.510 0.235 0.000 1.373 268 N CA -0.460 52.737 53.050 0.244 0.000 0.807 268 N CB 2.220 40.797 38.487 0.149 0.000 1.513 268 N HN 0.635 nan 8.380 nan 0.000 0.505 269 S N -0.174 115.667 115.700 0.236 0.000 2.596 269 S HA 0.787 5.251 4.470 -0.010 0.000 0.270 269 S C -1.580 173.218 174.600 0.330 0.000 1.155 269 S CA -0.855 57.454 58.200 0.181 0.000 0.827 269 S CB 1.112 64.346 63.200 0.055 0.000 1.130 269 S HN 0.524 nan 8.310 nan 0.000 0.467 270 F N -1.177 118.850 119.950 0.127 0.000 2.619 270 F HA 0.760 5.282 4.527 -0.009 0.000 0.308 270 F C -0.550 175.258 175.800 0.013 0.000 1.097 270 F CA -1.013 57.047 58.000 0.099 0.000 0.953 270 F CB 1.076 40.173 39.000 0.161 0.000 1.287 270 F HN 0.805 nan 8.300 nan 0.000 0.446 271 E N 1.382 121.637 120.200 0.093 0.000 2.373 271 E HA 0.587 4.931 4.350 -0.010 0.000 0.263 271 E C -1.474 175.087 176.600 -0.066 0.000 1.073 271 E CA -0.580 55.786 56.400 -0.057 0.000 0.894 271 E CB 1.456 31.108 29.700 -0.080 0.000 1.008 271 E HN 0.620 nan 8.360 nan 0.000 0.420 272 V N 4.107 123.902 119.914 -0.199 0.000 2.686 272 V HA 0.384 4.498 4.120 -0.010 0.000 0.306 272 V C -0.504 175.374 176.094 -0.360 0.000 1.065 272 V CA -0.772 61.350 62.300 -0.297 0.000 0.894 272 V CB 1.808 33.383 31.823 -0.413 0.000 1.004 272 V HN 0.655 nan 8.190 nan 0.000 0.424 273 R N 3.375 123.595 120.500 -0.468 0.000 2.360 273 R HA 0.722 5.056 4.340 -0.010 0.000 0.318 273 R C -1.667 174.514 176.300 -0.197 0.000 0.950 273 R CA -0.392 55.518 56.100 -0.317 0.000 0.837 273 R CB 1.808 31.899 30.300 -0.348 0.000 1.165 273 R HN 0.554 nan 8.270 nan 0.000 0.458 274 V N 5.418 125.259 119.914 -0.122 0.000 2.364 274 V HA 0.407 4.522 4.120 -0.010 0.000 0.272 274 V C 0.171 176.281 176.094 0.026 0.000 1.036 274 V CA -0.498 61.774 62.300 -0.047 0.000 0.880 274 V CB 0.454 32.263 31.823 -0.024 0.000 0.991 274 V HN 1.000 nan 8.190 nan 0.000 0.460 275 C N 2.465 121.800 119.300 0.060 0.000 3.321 275 C HA 0.848 5.302 4.460 -0.010 0.000 0.329 275 C C 1.391 176.428 174.990 0.079 0.000 1.394 275 C CA -0.214 58.850 59.018 0.078 0.000 1.291 275 C CB 1.300 29.101 27.740 0.101 0.000 1.606 275 C HN 0.902 nan 8.230 nan 0.000 0.463 276 A N -0.573 122.290 122.820 0.071 0.000 1.933 276 A HA 0.102 4.416 4.320 -0.010 0.000 0.218 276 A C 0.984 178.602 177.584 0.055 0.000 1.175 276 A CA 1.876 53.950 52.037 0.061 0.000 0.628 276 A CB -0.671 18.361 19.000 0.053 0.000 0.814 276 A HN 1.205 nan 8.150 nan 0.000 0.444 277 C N -0.793 118.540 119.300 0.056 0.000 3.188 277 C HA 0.407 4.861 4.460 -0.010 0.000 0.230 277 C C -1.801 173.212 174.990 0.038 0.000 1.239 277 C CA -0.870 58.171 59.018 0.038 0.000 1.494 277 C CB 0.495 28.247 27.740 0.020 0.000 1.798 277 C HN 0.349 nan 8.230 nan 0.000 0.458 278 P HA -0.093 nan 4.420 nan 0.000 0.215 278 P C 1.766 179.020 177.300 -0.076 0.000 1.153 278 P CA 1.809 64.959 63.100 0.084 0.000 0.853 278 P CB 0.220 32.000 31.700 0.133 0.000 0.788 279 G N 0.172 108.933 108.800 -0.065 0.000 2.433 279 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.216 279 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.216 279 G C 1.745 176.552 174.900 -0.156 0.000 1.186 279 G CA 0.899 45.929 45.100 -0.116 0.000 0.779 279 G HN 0.218 nan 8.290 nan 0.000 0.543 280 R N 0.390 120.831 120.500 -0.099 0.000 2.083 280 R HA -0.114 4.221 4.340 -0.010 0.000 0.237 280 R C 2.017 178.241 176.300 -0.127 0.000 1.137 280 R CA 2.039 58.086 56.100 -0.089 0.000 0.951 280 R CB -0.366 29.909 30.300 -0.042 0.000 0.851 280 R HN 0.223 nan 8.270 nan 0.000 0.434 281 D N -0.236 120.087 120.400 -0.128 0.000 2.149 281 D HA -0.141 4.493 4.640 -0.010 0.000 0.201 281 D C 1.928 177.975 176.300 -0.423 0.000 0.972 281 D CA 0.933 54.864 54.000 -0.115 0.000 0.835 281 D CB -0.280 40.573 40.800 0.088 0.000 0.966 281 D HN 0.287 nan 8.370 nan 0.000 0.476 282 R N 0.873 120.808 120.500 -0.942 0.000 2.073 282 R HA -0.066 4.268 4.340 -0.010 0.000 0.234 282 R C 2.184 178.141 176.300 -0.571 0.000 1.134 282 R CA 1.086 56.340 56.100 -1.409 0.000 0.952 282 R CB 0.074 29.619 30.300 -1.258 0.000 0.850 282 R HN 0.061 nan 8.270 nan 0.000 0.433 283 R N -0.571 119.715 120.500 -0.356 0.000 2.081 283 R HA -0.090 4.245 4.340 -0.010 0.000 0.235 283 R C 2.285 178.498 176.300 -0.145 0.000 1.131 283 R CA 2.091 58.071 56.100 -0.200 0.000 0.960 283 R CB -0.393 29.822 30.300 -0.142 0.000 0.856 283 R HN 0.310 nan 8.270 nan 0.000 0.436 284 T N 0.456 114.931 114.554 -0.132 0.000 2.708 284 T HA -0.189 4.156 4.350 -0.010 0.000 0.266 284 T C 1.664 176.333 174.700 -0.051 0.000 1.037 284 T CA 1.445 63.503 62.100 -0.071 0.000 1.146 284 T CB -0.128 68.714 68.868 -0.043 0.000 0.865 284 T HN 0.387 nan 8.240 nan 0.000 0.435 285 E N 0.577 120.746 120.200 -0.052 0.000 2.150 285 E HA -0.129 4.216 4.350 -0.010 0.000 0.193 285 E C 2.122 178.713 176.600 -0.015 0.000 0.985 285 E CA 0.829 57.235 56.400 0.010 0.000 0.814 285 E CB 0.065 29.841 29.700 0.126 0.000 0.752 285 E HN 0.555 nan 8.360 nan 0.000 0.466 286 E N -0.366 119.796 120.200 -0.064 0.000 2.106 286 E HA -0.197 4.147 4.350 -0.010 0.000 0.192 286 E C 2.220 178.793 176.600 -0.045 0.000 0.984 286 E CA 1.260 57.623 56.400 -0.060 0.000 0.806 286 E CB -0.011 29.632 29.700 -0.095 0.000 0.750 286 E HN 0.407 nan 8.360 nan 0.000 0.458 287 E N 1.428 121.599 120.200 -0.048 0.000 2.150 287 E HA -0.158 4.186 4.350 -0.010 0.000 0.193 287 E C 1.636 178.223 176.600 -0.023 0.000 0.985 287 E CA 1.188 57.567 56.400 -0.035 0.000 0.814 287 E CB -0.720 28.958 29.700 -0.037 0.000 0.752 287 E HN 0.122 nan 8.360 nan 0.000 0.466 288 N N -0.241 118.449 118.700 -0.017 0.000 2.364 288 N HA -0.057 4.677 4.740 -0.010 0.000 0.183 288 N C 1.888 177.394 175.510 -0.007 0.000 1.022 288 N CA 1.557 54.603 53.050 -0.008 0.000 0.883 288 N CB -0.321 38.167 38.487 0.000 0.000 0.965 288 N HN 0.559 nan 8.380 nan 0.000 0.438 289 L N -0.154 121.063 121.223 -0.009 0.000 2.478 289 L HA 0.272 4.606 4.340 -0.010 0.000 0.223 289 L C 2.234 179.097 176.870 -0.011 0.000 1.140 289 L CA 1.770 56.605 54.840 -0.009 0.000 0.842 289 L CB -1.801 40.252 42.059 -0.011 0.000 0.953 289 L HN 0.397 nan 8.230 nan 0.000 0.452 290 R N -0.340 120.152 120.500 -0.014 0.000 2.586 290 R HA 0.656 4.990 4.340 -0.010 0.000 0.336 290 R C 0.781 177.075 176.300 -0.011 0.000 1.060 290 R CA 0.877 56.969 56.100 -0.013 0.000 1.079 290 R CB -1.178 29.112 30.300 -0.017 0.000 1.317 290 R HN 0.911 nan 8.270 nan 0.000 0.568 291 K N 0.000 120.395 120.400 -0.009 0.000 2.780 291 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 291 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543