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 1dza_1_B DATA FIRST_RESID 102 DATA SEQUENCE ESAAAKFERQ HMDSGNXXXX SSTYcNQMMR RRNMTQGRcK PVNTFVHESL DATA SEQUENCE VDVQNVcFQE KVTcKNGQGN cYKSNSSMHI TDcRLTNGSR YPNcAYRTSP DATA SEQUENCE KERHIIVAcE GSPYVPVHFD ASVED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 102 E HA 0.000 nan 4.350 nan 0.000 0.291 102 E C 0.000 176.623 176.600 0.039 0.000 1.382 102 E CA 0.000 56.419 56.400 0.032 0.000 0.976 102 E CB 0.000 29.717 29.700 0.029 0.000 0.812 103 S N 2.397 118.123 115.700 0.044 0.000 2.606 103 S HA 0.432 4.902 4.470 -0.000 0.000 0.257 103 S C 1.427 176.067 174.600 0.065 0.000 1.327 103 S CA 0.140 58.370 58.200 0.049 0.000 0.984 103 S CB 1.437 64.666 63.200 0.048 0.000 0.941 103 S HN 0.692 nan 8.310 nan 0.000 0.576 104 A N 1.225 124.084 122.820 0.066 0.000 1.898 104 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 104 A C 2.425 180.082 177.584 0.122 0.000 1.181 104 A CA 1.714 53.804 52.037 0.087 0.000 0.620 104 A CB -1.713 17.325 19.000 0.065 0.000 0.819 104 A HN 1.341 nan 8.150 nan 0.000 0.442 105 A N -0.150 122.726 122.820 0.094 0.000 1.933 105 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 105 A C 2.475 180.163 177.584 0.173 0.000 1.175 105 A CA 1.985 54.093 52.037 0.118 0.000 0.628 105 A CB -0.936 18.105 19.000 0.069 0.000 0.814 105 A HN 1.034 nan 8.150 nan 0.000 0.444 106 A N -0.195 122.698 122.820 0.122 0.000 1.930 106 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 106 A C 2.101 179.747 177.584 0.103 0.000 1.175 106 A CA 1.976 54.076 52.037 0.105 0.000 0.627 106 A CB -0.421 18.620 19.000 0.069 0.000 0.815 106 A HN 0.571 nan 8.150 nan 0.000 0.443 107 K N -1.371 119.095 120.400 0.110 0.000 2.057 107 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 107 K C 1.778 178.440 176.600 0.103 0.000 1.049 107 K CA 1.690 58.029 56.287 0.086 0.000 0.931 107 K CB -0.364 32.194 32.500 0.097 0.000 0.714 107 K HN 0.388 nan 8.250 nan 0.000 0.440 108 F N 2.049 122.046 119.950 0.079 0.000 2.102 108 F HA -0.198 4.329 4.527 0.000 0.000 0.298 108 F C 2.263 178.129 175.800 0.110 0.000 1.105 108 F CA 2.175 60.269 58.000 0.156 0.000 1.239 108 F CB -0.301 38.789 39.000 0.149 0.000 0.991 108 F HN 0.212 nan 8.300 nan 0.000 0.474 109 E N 0.259 120.580 120.200 0.200 0.000 2.051 109 E HA -0.304 4.046 4.350 -0.000 0.000 0.192 109 E C 2.518 179.088 176.600 -0.050 0.000 0.991 109 E CA 1.469 57.914 56.400 0.075 0.000 0.799 109 E CB -0.370 29.417 29.700 0.145 0.000 0.748 109 E HN 0.445 nan 8.360 nan 0.000 0.449 110 R N 0.090 120.566 120.500 -0.041 0.000 2.096 110 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 110 R C 2.272 178.477 176.300 -0.159 0.000 1.127 110 R CA 1.996 58.059 56.100 -0.062 0.000 0.968 110 R CB -0.047 30.227 30.300 -0.042 0.000 0.861 110 R HN 0.306 nan 8.270 nan 0.000 0.440 111 Q N -1.558 118.014 119.800 -0.381 0.000 2.212 111 Q HA -0.067 4.273 4.340 -0.000 0.000 0.199 111 Q C 0.905 176.216 176.000 -1.149 0.000 0.950 111 Q CA 0.853 56.194 55.803 -0.770 0.000 0.863 111 Q CB 0.443 28.520 28.738 -1.103 0.000 0.944 111 Q HN 0.572 nan 8.270 nan 0.000 0.465 112 H N -2.167 116.584 119.070 -0.532 0.000 3.360 112 H HA 0.258 4.814 4.556 -0.000 0.000 0.262 112 H C -0.002 175.138 175.328 -0.313 0.000 1.149 112 H CA 0.009 55.657 56.048 -0.667 0.000 1.181 112 H CB 0.912 30.070 29.762 -1.008 0.000 1.564 112 H HN 0.090 nan 8.280 nan 0.000 0.565 113 M N 1.175 120.743 119.600 -0.054 0.000 2.300 113 M HA 0.235 4.715 4.480 -0.000 0.000 0.348 113 M C -0.552 175.835 176.300 0.144 0.000 1.151 113 M CA -0.169 55.169 55.300 0.063 0.000 1.046 113 M CB 1.774 34.425 32.600 0.084 0.000 1.647 113 M HN -0.017 nan 8.290 nan 0.000 0.451 114 D N 0.935 121.423 120.400 0.147 0.000 2.823 114 D HA 0.146 4.786 4.640 -0.000 0.000 0.255 114 D C 0.652 177.095 176.300 0.238 0.000 1.257 114 D CA -0.002 54.104 54.000 0.177 0.000 0.803 114 D CB 0.677 41.594 40.800 0.197 0.000 1.384 114 D HN 0.560 nan 8.370 nan 0.000 0.541 115 S N -0.487 115.307 115.700 0.156 0.000 2.522 115 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 115 S C 1.905 176.568 174.600 0.104 0.000 0.986 115 S CA 0.661 58.949 58.200 0.146 0.000 0.929 115 S CB 0.251 63.518 63.200 0.111 0.000 0.769 115 S HN 0.284 nan 8.310 nan 0.000 0.529 116 G N 0.568 109.417 108.800 0.083 0.000 2.813 116 G HA2 0.331 4.291 3.960 -0.000 0.000 0.209 116 G HA3 0.331 4.291 3.960 -0.000 0.000 0.209 116 G C 0.219 175.128 174.900 0.016 0.000 1.150 116 G CA -0.326 44.799 45.100 0.041 0.000 0.785 116 G HN 0.546 nan 8.290 nan 0.000 0.535 123 S N 2.222 117.950 115.700 0.047 0.000 2.442 123 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 123 S C 1.682 176.334 174.600 0.086 0.000 1.007 123 S CA 1.830 60.069 58.200 0.064 0.000 0.965 123 S CB -0.805 62.422 63.200 0.045 0.000 0.773 123 S HN 0.776 nan 8.310 nan 0.000 0.504 124 T N -2.350 112.252 114.554 0.080 0.000 3.060 124 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 124 T C 1.332 176.074 174.700 0.071 0.000 1.079 124 T CA -0.063 62.078 62.100 0.068 0.000 1.013 124 T CB -0.667 68.222 68.868 0.035 0.000 0.975 124 T HN 0.401 nan 8.240 nan 0.000 0.518 125 Y N 1.530 121.813 120.300 -0.029 0.000 2.081 125 Y HA -0.224 4.326 4.550 -0.000 0.000 0.280 125 Y C 2.488 178.336 175.900 -0.086 0.000 1.163 125 Y CA 1.661 59.719 58.100 -0.071 0.000 1.135 125 Y CB -0.859 37.556 38.460 -0.075 0.000 0.970 125 Y HN 0.353 nan 8.280 nan 0.000 0.498 126 c N 0.844 119.489 118.600 0.075 0.000 2.425 126 c HA -0.164 4.406 4.570 -0.000 0.000 0.277 126 c C 2.487 176.487 174.090 -0.150 0.000 1.280 126 c CA 1.120 57.408 56.329 -0.068 0.000 1.744 126 c CB -1.426 41.150 42.510 0.110 0.000 1.989 126 c HN 0.638 nan 8.230 nan 0.000 0.491 127 N N 0.693 119.406 118.700 0.021 0.000 2.069 127 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 127 N C 1.811 177.296 175.510 -0.041 0.000 1.031 127 N CA 1.317 54.417 53.050 0.083 0.000 0.852 127 N CB -0.684 37.859 38.487 0.094 0.000 1.018 127 N HN 0.685 nan 8.380 nan 0.000 0.423 128 Q N -0.321 119.404 119.800 -0.126 0.000 2.046 128 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 128 Q C 1.683 177.526 176.000 -0.262 0.000 0.975 128 Q CA 1.114 56.814 55.803 -0.171 0.000 0.836 128 Q CB 0.076 28.699 28.738 -0.192 0.000 0.896 128 Q HN 0.189 nan 8.270 nan 0.000 0.428 129 M N -0.232 119.086 119.600 -0.470 0.000 2.175 129 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 129 M C 2.107 178.251 176.300 -0.260 0.000 1.063 129 M CA 1.114 56.086 55.300 -0.547 0.000 1.119 129 M CB -0.758 31.123 32.600 -1.198 0.000 1.377 129 M HN 0.335 nan 8.290 nan 0.000 0.415 130 M N -0.729 118.732 119.600 -0.232 0.000 2.159 130 M HA -0.159 4.320 4.480 -0.000 0.000 0.263 130 M C 2.180 178.439 176.300 -0.069 0.000 1.063 130 M CA 1.498 56.690 55.300 -0.179 0.000 1.110 130 M CB -1.268 31.000 32.600 -0.553 0.000 1.374 130 M HN 0.304 nan 8.290 nan 0.000 0.411 131 R N -0.096 120.373 120.500 -0.051 0.000 2.062 131 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 131 R C 2.322 178.604 176.300 -0.030 0.000 1.125 131 R CA 0.863 56.960 56.100 -0.005 0.000 0.966 131 R CB 0.099 30.402 30.300 0.005 0.000 0.861 131 R HN 0.160 nan 8.270 nan 0.000 0.433 132 R N 0.429 120.886 120.500 -0.072 0.000 2.120 132 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 132 R C 1.726 177.993 176.300 -0.055 0.000 1.123 132 R CA 0.920 56.977 56.100 -0.071 0.000 0.975 132 R CB -0.241 29.992 30.300 -0.111 0.000 0.866 132 R HN 0.197 nan 8.270 nan 0.000 0.446 133 R N 0.836 121.305 120.500 -0.051 0.000 2.320 133 R HA 0.057 4.397 4.340 -0.000 0.000 0.211 133 R C -0.121 176.163 176.300 -0.026 0.000 0.931 133 R CA -0.148 55.937 56.100 -0.025 0.000 1.071 133 R CB -0.503 29.816 30.300 0.032 0.000 1.025 133 R HN 0.141 nan 8.270 nan 0.000 0.495 134 N N -0.228 118.462 118.700 -0.018 0.000 2.780 134 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 134 N C 0.010 175.513 175.510 -0.011 0.000 1.102 134 N CA 0.789 53.834 53.050 -0.008 0.000 0.697 134 N CB -1.376 37.105 38.487 -0.010 0.000 1.028 134 N HN 0.271 nan 8.380 nan 0.000 0.554 135 M N -0.997 118.597 119.600 -0.010 0.000 2.404 135 M HA 0.128 4.608 4.480 -0.000 0.000 0.271 135 M C 0.743 177.073 176.300 0.051 0.000 1.128 135 M CA 0.585 55.879 55.300 -0.009 0.000 0.982 135 M CB 0.319 32.883 32.600 -0.060 0.000 1.445 135 M HN 0.277 nan 8.290 nan 0.000 0.495 136 T N -3.296 111.306 114.554 0.080 0.000 3.393 136 T HA 0.258 4.607 4.350 -0.000 0.000 0.298 136 T C 0.065 174.862 174.700 0.161 0.000 1.004 136 T CA -0.536 61.659 62.100 0.159 0.000 0.956 136 T CB 0.212 69.215 68.868 0.225 0.000 1.182 136 T HN 0.054 nan 8.240 nan 0.000 0.497 137 Q N 1.339 121.172 119.800 0.054 0.000 2.406 137 Q HA 0.472 4.812 4.340 -0.000 0.000 0.242 137 Q C 1.302 177.227 176.000 -0.126 0.000 1.036 137 Q CA 0.686 56.508 55.803 0.032 0.000 0.904 137 Q CB 0.852 29.596 28.738 0.010 0.000 1.244 137 Q HN 0.772 nan 8.270 nan 0.000 0.478 138 G N 3.545 112.151 108.800 -0.323 0.000 2.284 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.247 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.247 138 G C 0.187 174.369 174.900 -1.198 0.000 1.012 138 G CA 0.616 45.291 45.100 -0.708 0.000 0.618 138 G HN 0.603 nan 8.290 nan 0.000 0.521 139 R N -1.669 118.325 120.500 -0.844 0.000 2.690 139 R HA 0.654 4.994 4.340 -0.000 0.000 0.269 139 R C -0.901 175.341 176.300 -0.097 0.000 1.037 139 R CA -0.245 55.572 56.100 -0.471 0.000 0.877 139 R CB 0.138 30.303 30.300 -0.225 0.000 1.255 139 R HN 0.406 nan 8.270 nan 0.000 0.467 140 c N 1.875 120.508 118.600 0.054 0.000 2.303 140 c HA 0.441 5.011 4.570 -0.000 0.000 0.341 140 c C 0.145 174.312 174.090 0.128 0.000 1.244 140 c CA -0.469 55.948 56.329 0.145 0.000 1.765 140 c CB 0.060 42.627 42.510 0.095 0.000 2.379 140 c HN 0.808 nan 8.230 nan 0.000 0.530 141 K N 4.502 125.005 120.400 0.172 0.000 2.484 141 K HA 0.049 4.369 4.320 -0.000 0.000 0.280 141 K C -1.501 175.222 176.600 0.204 0.000 1.013 141 K CA -0.582 55.786 56.287 0.135 0.000 1.029 141 K CB 0.767 33.316 32.500 0.081 0.000 0.902 141 K HN 0.361 nan 8.250 nan 0.000 0.481 142 P HA -0.069 nan 4.420 nan 0.000 0.217 142 P C -0.555 176.843 177.300 0.163 0.000 1.151 142 P CA 0.499 63.666 63.100 0.113 0.000 0.828 142 P CB 0.375 32.112 31.700 0.061 0.000 0.788 143 V N -0.872 119.120 119.914 0.131 0.000 2.888 143 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 143 V C -0.914 175.196 176.094 0.026 0.000 1.114 143 V CA -0.596 61.766 62.300 0.104 0.000 0.940 143 V CB 2.177 34.044 31.823 0.074 0.000 1.021 143 V HN -0.053 nan 8.190 nan 0.000 0.426 144 N N 0.783 119.455 118.700 -0.048 0.000 2.446 144 N HA 0.606 5.346 4.740 -0.000 0.000 0.272 144 N C -1.291 174.022 175.510 -0.328 0.000 1.127 144 N CA -0.266 52.652 53.050 -0.219 0.000 0.896 144 N CB 2.430 40.699 38.487 -0.363 0.000 1.658 144 N HN 0.656 nan 8.380 nan 0.000 0.483 145 T N 2.309 116.548 114.554 -0.526 0.000 2.823 145 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 145 T C -1.001 173.240 174.700 -0.765 0.000 0.998 145 T CA -0.168 61.562 62.100 -0.616 0.000 0.994 145 T CB 0.295 68.580 68.868 -0.971 0.000 0.960 145 T HN 0.246 nan 8.240 nan 0.000 0.448 146 F N 1.393 121.160 119.950 -0.305 0.000 2.450 146 F HA 0.602 5.129 4.527 -0.000 0.000 0.332 146 F C 0.014 175.518 175.800 -0.493 0.000 1.093 146 F CA -0.999 56.816 58.000 -0.308 0.000 1.003 146 F CB 1.509 40.447 39.000 -0.103 0.000 1.151 146 F HN 0.168 nan 8.300 nan 0.000 0.474 147 V N 3.046 122.820 119.914 -0.233 0.000 2.417 147 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 147 V C -0.298 175.646 176.094 -0.250 0.000 1.024 147 V CA -0.822 61.343 62.300 -0.225 0.000 0.861 147 V CB 1.091 32.927 31.823 0.022 0.000 0.985 147 V HN 0.643 nan 8.190 nan 0.000 0.436 148 H N 3.720 122.864 119.070 0.124 0.000 2.498 148 H HA 0.513 5.069 4.556 -0.000 0.000 0.239 148 H C -0.227 175.170 175.328 0.115 0.000 1.586 148 H CA -0.246 55.860 56.048 0.097 0.000 1.164 148 H CB 0.305 30.097 29.762 0.050 0.000 1.597 148 H HN 0.605 nan 8.280 nan 0.000 0.516 149 E N 0.716 121.021 120.200 0.175 0.000 2.416 149 E HA 0.229 4.578 4.350 -0.000 0.000 0.273 149 E C -0.006 176.670 176.600 0.126 0.000 0.935 149 E CA -0.742 55.747 56.400 0.148 0.000 0.784 149 E CB 2.152 31.929 29.700 0.128 0.000 1.301 149 E HN 0.345 nan 8.360 nan 0.000 0.454 150 S N 0.239 116.002 115.700 0.105 0.000 2.576 150 S HA 0.018 4.488 4.470 -0.000 0.000 0.272 150 S C 1.203 175.867 174.600 0.106 0.000 1.352 150 S CA -0.481 57.775 58.200 0.094 0.000 1.021 150 S CB 0.583 63.827 63.200 0.073 0.000 0.887 150 S HN 0.537 nan 8.310 nan 0.000 0.542 151 L N 2.886 124.173 121.223 0.106 0.000 2.083 151 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 151 L C 2.264 179.195 176.870 0.101 0.000 1.083 151 L CA 1.529 56.443 54.840 0.123 0.000 0.752 151 L CB -0.749 41.380 42.059 0.116 0.000 0.899 151 L HN 0.715 nan 8.230 nan 0.000 0.433 152 V N -0.364 119.596 119.914 0.076 0.000 2.343 152 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 152 V C 2.243 178.374 176.094 0.062 0.000 1.051 152 V CA 1.888 64.224 62.300 0.059 0.000 1.036 152 V CB -0.763 31.084 31.823 0.041 0.000 0.654 152 V HN 0.441 nan 8.190 nan 0.000 0.451 153 D N -0.034 120.408 120.400 0.069 0.000 2.144 153 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 153 D C 2.156 178.506 176.300 0.084 0.000 0.978 153 D CA 1.151 55.192 54.000 0.069 0.000 0.833 153 D CB -0.161 40.681 40.800 0.070 0.000 0.961 153 D HN 0.313 nan 8.370 nan 0.000 0.470 154 V N 0.765 120.744 119.914 0.108 0.000 2.358 154 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 154 V C 2.413 178.551 176.094 0.073 0.000 1.047 154 V CA 1.435 63.812 62.300 0.128 0.000 1.035 154 V CB -0.471 31.486 31.823 0.224 0.000 0.658 154 V HN 0.179 nan 8.190 nan 0.000 0.452 155 Q N -0.082 119.757 119.800 0.065 0.000 2.170 155 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 155 Q C 2.198 178.243 176.000 0.076 0.000 0.976 155 Q CA 1.447 57.264 55.803 0.024 0.000 0.858 155 Q CB -0.319 28.450 28.738 0.052 0.000 0.907 155 Q HN 0.654 nan 8.270 nan 0.000 0.433 156 N N 0.283 119.047 118.700 0.107 0.000 2.520 156 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 156 N C 1.335 176.942 175.510 0.161 0.000 1.068 156 N CA 0.357 53.513 53.050 0.176 0.000 0.911 156 N CB 0.311 38.850 38.487 0.086 0.000 0.961 156 N HN 0.082 nan 8.380 nan 0.000 0.446 157 V N 0.537 120.491 119.914 0.068 0.000 2.720 157 V HA -0.234 3.886 4.120 -0.000 0.000 0.256 157 V C 2.285 178.338 176.094 -0.069 0.000 1.082 157 V CA 0.988 63.310 62.300 0.036 0.000 1.101 157 V CB -0.712 31.129 31.823 0.030 0.000 0.693 157 V HN 0.490 nan 8.190 nan 0.000 0.479 158 c N -0.426 118.030 118.600 -0.240 0.000 2.430 158 c HA -0.073 4.497 4.570 -0.000 0.000 0.288 158 c C 1.880 175.338 174.090 -1.053 0.000 1.448 158 c CA 0.586 56.450 56.329 -0.776 0.000 1.784 158 c CB -1.604 40.404 42.510 -0.837 0.000 1.776 158 c HN 0.579 nan 8.230 nan 0.000 0.547 159 F N 0.087 119.871 119.950 -0.277 0.000 2.647 159 F HA 0.196 4.723 4.527 -0.000 0.000 0.300 159 F C 1.503 177.267 175.800 -0.060 0.000 1.106 159 F CA -0.139 57.767 58.000 -0.156 0.000 1.313 159 F CB -0.262 38.695 39.000 -0.072 0.000 1.007 159 F HN 0.324 nan 8.300 nan 0.000 0.536 160 Q N -0.237 119.613 119.800 0.083 0.000 3.058 160 Q HA 0.195 4.535 4.340 -0.000 0.000 0.200 160 Q C -0.037 176.086 176.000 0.206 0.000 1.157 160 Q CA -0.874 55.015 55.803 0.143 0.000 0.438 160 Q CB 0.306 29.118 28.738 0.123 0.000 5.373 160 Q HN 0.098 nan 8.270 nan 0.000 0.311 161 E N 1.749 122.050 120.200 0.168 0.000 2.257 161 E HA 0.051 4.401 4.350 -0.000 0.000 0.278 161 E C -1.034 175.640 176.600 0.122 0.000 1.049 161 E CA -0.062 56.413 56.400 0.125 0.000 0.876 161 E CB 0.648 30.372 29.700 0.040 0.000 1.035 161 E HN 0.144 nan 8.360 nan 0.000 0.419 162 K N 4.133 124.586 120.400 0.088 0.000 2.349 162 K HA 0.155 4.475 4.320 -0.000 0.000 0.288 162 K C -0.634 175.850 176.600 -0.194 0.000 1.058 162 K CA -0.422 55.769 56.287 -0.161 0.000 0.953 162 K CB 0.485 32.944 32.500 -0.069 0.000 0.997 162 K HN 0.353 nan 8.250 nan 0.000 0.477 163 V N 0.241 119.981 119.914 -0.290 0.000 3.130 163 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 163 V C -0.323 175.649 176.094 -0.204 0.000 1.158 163 V CA -1.021 61.165 62.300 -0.191 0.000 1.029 163 V CB 1.754 33.489 31.823 -0.147 0.000 1.057 163 V HN 0.656 nan 8.190 nan 0.000 0.436 164 T N 1.589 116.061 114.554 -0.138 0.000 2.919 164 T HA 0.308 4.658 4.350 -0.000 0.000 0.302 164 T C 0.259 174.891 174.700 -0.113 0.000 1.031 164 T CA 0.039 62.068 62.100 -0.119 0.000 1.127 164 T CB 0.354 69.172 68.868 -0.083 0.000 0.952 164 T HN 0.972 nan 8.240 nan 0.000 0.540 165 c N 3.578 122.114 118.600 -0.107 0.000 2.656 165 c HA 0.144 4.714 4.570 -0.000 0.000 0.391 165 c C 2.294 176.353 174.090 -0.051 0.000 1.300 165 c CA -0.806 55.475 56.329 -0.080 0.000 2.302 165 c CB 0.180 42.647 42.510 -0.072 0.000 2.655 165 c HN 0.866 nan 8.230 nan 0.000 0.656 166 K N 2.013 122.398 120.400 -0.024 0.000 2.103 166 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 166 K C 1.418 178.012 176.600 -0.010 0.000 1.048 166 K CA 1.763 58.045 56.287 -0.008 0.000 0.930 166 K CB -0.442 32.071 32.500 0.022 0.000 0.716 166 K HN 0.829 nan 8.250 nan 0.000 0.444 167 N N -0.634 118.056 118.700 -0.018 0.000 2.461 167 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 167 N C 1.040 176.527 175.510 -0.038 0.000 1.134 167 N CA 1.030 54.063 53.050 -0.029 0.000 0.878 167 N CB 0.337 38.794 38.487 -0.051 0.000 0.972 167 N HN 0.228 nan 8.380 nan 0.000 0.456 168 G N -1.370 107.405 108.800 -0.043 0.000 2.195 168 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.224 168 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.224 168 G C -0.083 174.785 174.900 -0.053 0.000 0.990 168 G CA 0.142 45.215 45.100 -0.045 0.000 0.639 168 G HN 0.606 nan 8.290 nan 0.000 0.514 169 Q N 1.322 121.085 119.800 -0.062 0.000 2.417 169 Q HA 0.573 4.913 4.340 -0.000 0.000 0.241 169 Q C 1.557 177.507 176.000 -0.083 0.000 1.008 169 Q CA 0.659 56.422 55.803 -0.067 0.000 0.901 169 Q CB 0.846 29.539 28.738 -0.075 0.000 1.259 169 Q HN 0.478 nan 8.270 nan 0.000 0.489 170 G N 1.926 110.677 108.800 -0.081 0.000 2.744 170 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.211 170 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.211 170 G C 0.436 175.237 174.900 -0.164 0.000 1.146 170 G CA 0.244 45.279 45.100 -0.108 0.000 0.787 170 G HN 0.730 nan 8.290 nan 0.000 0.534 171 N N 0.692 119.321 118.700 -0.119 0.000 3.091 171 N HA 0.133 4.873 4.740 -0.000 0.000 0.301 171 N C -0.599 174.760 175.510 -0.251 0.000 1.325 171 N CA -0.342 52.642 53.050 -0.110 0.000 1.143 171 N CB -0.672 37.867 38.487 0.087 0.000 1.450 171 N HN -0.047 nan 8.380 nan 0.000 0.542 172 c N 0.757 119.066 118.600 -0.485 0.000 2.493 172 c HA 0.581 5.151 4.570 -0.000 0.000 0.326 172 c C -0.792 172.801 174.090 -0.829 0.000 1.200 172 c CA -0.580 55.487 56.329 -0.437 0.000 1.739 172 c CB 0.054 42.421 42.510 -0.238 0.000 2.300 172 c HN 0.499 nan 8.230 nan 0.000 0.500 173 Y N 1.045 121.273 120.300 -0.119 0.000 2.442 173 Y HA 0.494 5.043 4.550 -0.000 0.000 0.344 173 Y C 0.030 175.872 175.900 -0.096 0.000 0.976 173 Y CA -0.648 57.394 58.100 -0.097 0.000 1.040 173 Y CB 1.263 39.656 38.460 -0.111 0.000 1.228 173 Y HN 0.518 nan 8.280 nan 0.000 0.451 174 K N 2.154 122.583 120.400 0.049 0.000 2.185 174 K HA 0.498 4.818 4.320 -0.000 0.000 0.269 174 K C -0.280 176.368 176.600 0.079 0.000 0.987 174 K CA -0.600 55.697 56.287 0.018 0.000 0.865 174 K CB 0.907 33.381 32.500 -0.044 0.000 1.090 174 K HN 0.798 nan 8.250 nan 0.000 0.450 175 S N 3.263 119.028 115.700 0.108 0.000 2.560 175 S HA 0.025 4.495 4.470 -0.000 0.000 0.284 175 S C 0.727 175.456 174.600 0.215 0.000 1.327 175 S CA -0.534 57.750 58.200 0.141 0.000 1.055 175 S CB 0.786 64.055 63.200 0.115 0.000 0.868 175 S HN 0.684 nan 8.310 nan 0.000 0.506 176 N N 1.715 120.506 118.700 0.151 0.000 2.166 176 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 176 N C 0.930 176.570 175.510 0.216 0.000 1.019 176 N CA 1.336 54.477 53.050 0.152 0.000 0.856 176 N CB -0.479 38.065 38.487 0.096 0.000 0.993 176 N HN 0.868 nan 8.380 nan 0.000 0.426 177 S N -0.759 115.010 115.700 0.114 0.000 2.689 177 S HA 0.555 5.025 4.470 -0.000 0.000 0.306 177 S C 0.109 174.537 174.600 -0.285 0.000 1.104 177 S CA -0.846 57.336 58.200 -0.030 0.000 0.973 177 S CB 1.911 65.085 63.200 -0.042 0.000 1.121 177 S HN 0.211 nan 8.310 nan 0.000 0.523 178 S N 0.853 116.244 115.700 -0.515 0.000 2.593 178 S HA 0.583 5.053 4.470 -0.000 0.000 0.269 178 S C -0.185 174.237 174.600 -0.297 0.000 1.334 178 S CA -0.636 57.247 58.200 -0.529 0.000 1.015 178 S CB -0.244 62.683 63.200 -0.455 0.000 0.912 178 S HN 0.771 nan 8.310 nan 0.000 0.541 179 M N 1.106 120.569 119.600 -0.229 0.000 2.572 179 M HA 0.334 4.814 4.480 -0.000 0.000 0.299 179 M C -1.128 175.066 176.300 -0.177 0.000 1.205 179 M CA -0.507 54.688 55.300 -0.174 0.000 0.876 179 M CB 2.189 34.779 32.600 -0.018 0.000 1.728 179 M HN 0.794 nan 8.290 nan 0.000 0.458 180 H N 2.498 121.600 119.070 0.054 0.000 2.742 180 H HA 0.507 5.063 4.556 -0.000 0.000 0.302 180 H C -0.524 174.871 175.328 0.112 0.000 1.069 180 H CA -0.097 56.006 56.048 0.092 0.000 1.446 180 H CB 0.406 30.238 29.762 0.116 0.000 1.462 180 H HN 0.466 nan 8.280 nan 0.000 0.499 181 I N -0.634 120.059 120.570 0.206 0.000 3.239 181 I HA 0.650 4.820 4.170 -0.000 0.000 0.314 181 I C -0.839 175.355 176.117 0.129 0.000 1.126 181 I CA -0.939 60.389 61.300 0.047 0.000 0.973 181 I CB 2.789 40.799 38.000 0.017 0.000 1.252 181 I HN 0.286 nan 8.210 nan 0.000 0.463 182 T N 1.265 115.860 114.554 0.068 0.000 2.840 182 T HA 0.343 4.693 4.350 -0.000 0.000 0.287 182 T C -1.205 173.565 174.700 0.117 0.000 0.991 182 T CA -0.318 61.874 62.100 0.153 0.000 0.964 182 T CB 1.113 70.112 68.868 0.218 0.000 0.954 182 T HN 0.492 nan 8.240 nan 0.000 0.438 183 D N 1.931 122.386 120.400 0.091 0.000 2.249 183 D HA 0.358 4.998 4.640 -0.000 0.000 0.246 183 D C -0.428 175.947 176.300 0.124 0.000 1.114 183 D CA -0.285 53.755 54.000 0.067 0.000 0.854 183 D CB 0.804 41.641 40.800 0.061 0.000 1.132 183 D HN 0.481 nan 8.370 nan 0.000 0.461 184 c N 3.421 122.090 118.600 0.115 0.000 2.281 184 c HA 0.514 5.083 4.570 -0.000 0.000 0.325 184 c C 0.511 174.746 174.090 0.241 0.000 1.282 184 c CA -0.844 55.588 56.329 0.172 0.000 1.640 184 c CB 0.115 42.655 42.510 0.050 0.000 2.288 184 c HN 0.451 nan 8.230 nan 0.000 0.507 185 R N 3.080 123.763 120.500 0.304 0.000 2.439 185 R HA 0.524 4.863 4.340 -0.000 0.000 0.310 185 R C -0.825 175.592 176.300 0.194 0.000 0.955 185 R CA -0.728 55.515 56.100 0.238 0.000 0.853 185 R CB 0.809 31.186 30.300 0.128 0.000 1.171 185 R HN 0.736 nan 8.270 nan 0.000 0.449 186 L N 4.449 125.719 121.223 0.077 0.000 2.540 186 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 186 L C 0.240 177.014 176.870 -0.160 0.000 1.212 186 L CA 0.877 55.532 54.840 -0.309 0.000 0.893 186 L CB 0.903 42.814 42.059 -0.246 0.000 1.138 186 L HN 0.807 nan 8.230 nan 0.000 0.491 187 T N 1.123 115.562 114.554 -0.192 0.000 2.860 187 T HA 0.128 4.478 4.350 -0.000 0.000 0.299 187 T C 1.167 175.821 174.700 -0.077 0.000 1.045 187 T CA 0.164 62.209 62.100 -0.091 0.000 1.071 187 T CB 0.158 68.980 68.868 -0.076 0.000 0.985 187 T HN 0.807 nan 8.240 nan 0.000 0.537 188 N N 0.424 119.099 118.700 -0.041 0.000 2.494 188 N HA 0.046 4.786 4.740 -0.000 0.000 0.182 188 N C 1.772 177.264 175.510 -0.030 0.000 1.076 188 N CA 0.118 53.151 53.050 -0.029 0.000 0.908 188 N CB -0.186 38.292 38.487 -0.014 0.000 0.967 188 N HN 0.735 nan 8.380 nan 0.000 0.449 189 G N 0.112 108.891 108.800 -0.035 0.000 2.880 189 G HA2 0.024 3.984 3.960 -0.000 0.000 0.209 189 G HA3 0.024 3.984 3.960 -0.000 0.000 0.209 189 G C 0.246 175.122 174.900 -0.041 0.000 1.157 189 G CA -0.330 44.751 45.100 -0.032 0.000 0.779 189 G HN 0.179 nan 8.290 nan 0.000 0.539 190 S N -0.117 115.546 115.700 -0.063 0.000 2.572 190 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 190 S C 0.278 174.857 174.600 -0.034 0.000 1.341 190 S CA -0.171 57.986 58.200 -0.072 0.000 1.043 190 S CB 1.120 64.237 63.200 -0.138 0.000 0.887 190 S HN 0.524 nan 8.310 nan 0.000 0.516 191 R N 2.119 122.608 120.500 -0.019 0.000 2.695 191 R HA 0.154 4.493 4.340 -0.000 0.000 0.288 191 R C -1.566 174.751 176.300 0.029 0.000 1.344 191 R CA -0.601 55.508 56.100 0.015 0.000 1.005 191 R CB 0.260 30.558 30.300 -0.003 0.000 1.233 191 R HN 0.667 nan 8.270 nan 0.000 0.442 192 Y N 6.514 126.802 120.300 -0.020 0.000 2.895 192 Y HA 0.025 4.575 4.550 -0.000 0.000 0.334 192 Y C -1.454 174.443 175.900 -0.005 0.000 1.261 192 Y CA -0.481 57.614 58.100 -0.008 0.000 1.560 192 Y CB 0.925 39.385 38.460 -0.000 0.000 1.253 192 Y HN 0.558 nan 8.280 nan 0.000 0.582 193 P HA -0.002 nan 4.420 nan 0.000 0.255 193 P C -0.839 176.255 177.300 -0.344 0.000 1.248 193 P CA 0.351 62.841 63.100 -1.017 0.000 0.807 193 P CB 0.271 31.454 31.700 -0.861 0.000 1.150 194 N N 0.920 119.510 118.700 -0.183 0.000 2.482 194 N HA 0.107 4.847 4.740 -0.000 0.000 0.242 194 N C -0.578 174.902 175.510 -0.050 0.000 1.100 194 N CA 0.020 53.016 53.050 -0.090 0.000 0.946 194 N CB 0.316 38.760 38.487 -0.073 0.000 1.227 194 N HN 0.103 nan 8.380 nan 0.000 0.508 195 c N 2.078 120.670 118.600 -0.013 0.000 2.239 195 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 195 c C 0.717 174.755 174.090 -0.085 0.000 1.205 195 c CA -0.949 55.358 56.329 -0.036 0.000 1.584 195 c CB -0.719 41.869 42.510 0.130 0.000 2.201 195 c HN 0.630 nan 8.230 nan 0.000 0.475 196 A N 3.451 126.130 122.820 -0.235 0.000 2.342 196 A HA 0.880 5.200 4.320 -0.000 0.000 0.323 196 A C -1.395 175.986 177.584 -0.339 0.000 1.125 196 A CA -0.317 51.632 52.037 -0.146 0.000 0.785 196 A CB 0.740 19.700 19.000 -0.066 0.000 1.221 196 A HN 0.770 nan 8.150 nan 0.000 0.463 197 Y N 0.261 120.583 120.300 0.037 0.000 2.499 197 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 197 Y C 0.506 176.438 175.900 0.054 0.000 0.987 197 Y CA -0.600 57.530 58.100 0.050 0.000 1.044 197 Y CB 1.800 40.299 38.460 0.066 0.000 1.245 197 Y HN 0.778 nan 8.280 nan 0.000 0.461 198 R N 1.179 121.801 120.500 0.203 0.000 2.308 198 R HA 0.423 4.763 4.340 -0.000 0.000 0.305 198 R C -1.067 175.341 176.300 0.180 0.000 1.053 198 R CA -0.173 56.016 56.100 0.147 0.000 0.957 198 R CB 0.634 30.994 30.300 0.099 0.000 1.022 198 R HN 0.725 nan 8.270 nan 0.000 0.461 199 T N 2.794 117.441 114.554 0.154 0.000 2.749 199 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 199 T C -0.790 173.972 174.700 0.104 0.000 0.970 199 T CA -0.267 61.929 62.100 0.160 0.000 0.980 199 T CB 1.277 70.246 68.868 0.167 0.000 0.924 199 T HN 0.474 nan 8.240 nan 0.000 0.456 200 S N 5.846 121.604 115.700 0.098 0.000 2.745 200 S HA 0.401 4.871 4.470 -0.000 0.000 0.283 200 S C -2.544 172.091 174.600 0.059 0.000 1.170 200 S CA -1.132 57.109 58.200 0.067 0.000 1.119 200 S CB 1.205 64.447 63.200 0.070 0.000 1.035 200 S HN 0.511 nan 8.310 nan 0.000 0.483 201 P HA 0.329 nan 4.420 nan 0.000 0.276 201 P C -0.786 176.549 177.300 0.059 0.000 1.230 201 P CA -0.414 62.707 63.100 0.035 0.000 0.776 201 P CB 0.740 32.426 31.700 -0.023 0.000 0.888 202 K N 0.782 121.236 120.400 0.089 0.000 2.507 202 K HA 0.545 4.865 4.320 -0.000 0.000 0.284 202 K C -1.375 175.289 176.600 0.106 0.000 1.038 202 K CA -0.968 55.370 56.287 0.085 0.000 0.903 202 K CB 1.735 34.275 32.500 0.066 0.000 1.531 202 K HN 0.322 nan 8.250 nan 0.000 0.430 203 E N 1.032 121.270 120.200 0.062 0.000 2.279 203 E HA 0.337 4.687 4.350 -0.000 0.000 0.252 203 E C -1.390 175.182 176.600 -0.046 0.000 0.894 203 E CA -0.548 55.845 56.400 -0.012 0.000 0.785 203 E CB 1.406 31.078 29.700 -0.047 0.000 1.237 203 E HN 0.479 nan 8.360 nan 0.000 0.418 204 R N 1.911 122.379 120.500 -0.053 0.000 2.774 204 R HA 0.361 4.700 4.340 -0.000 0.000 0.272 204 R C -0.729 175.533 176.300 -0.063 0.000 1.000 204 R CA -0.949 55.136 56.100 -0.024 0.000 0.906 204 R CB 1.454 31.793 30.300 0.065 0.000 1.227 204 R HN 0.539 nan 8.270 nan 0.000 0.468 205 H N 2.224 121.300 119.070 0.009 0.000 2.732 205 H HA 0.218 4.774 4.556 -0.000 0.000 0.351 205 H C 0.265 175.597 175.328 0.006 0.000 1.090 205 H CA 0.247 56.296 56.048 0.003 0.000 1.431 205 H CB 0.962 30.719 29.762 -0.008 0.000 1.447 205 H HN 0.422 nan 8.280 nan 0.000 0.582 206 I N 0.321 120.958 120.570 0.111 0.000 2.577 206 I HA 0.505 4.675 4.170 -0.000 0.000 0.305 206 I C -0.475 175.577 176.117 -0.108 0.000 0.986 206 I CA -0.906 60.394 61.300 0.001 0.000 1.189 206 I CB 1.523 39.563 38.000 0.067 0.000 1.355 206 I HN 0.327 nan 8.210 nan 0.000 0.476 207 I N 5.744 126.120 120.570 -0.324 0.000 2.418 207 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 207 I C -0.420 175.429 176.117 -0.446 0.000 1.008 207 I CA -0.929 60.199 61.300 -0.287 0.000 1.104 207 I CB 1.935 39.803 38.000 -0.219 0.000 1.264 207 I HN 0.553 nan 8.210 nan 0.000 0.438 208 V N 2.539 122.299 119.914 -0.256 0.000 2.914 208 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 208 V C -0.090 175.940 176.094 -0.107 0.000 1.084 208 V CA -0.787 61.377 62.300 -0.226 0.000 0.963 208 V CB 1.741 33.441 31.823 -0.205 0.000 1.025 208 V HN 0.751 nan 8.190 nan 0.000 0.432 209 A N 1.822 124.609 122.820 -0.056 0.000 2.301 209 A HA 0.765 5.084 4.320 -0.000 0.000 0.298 209 A C -0.059 177.443 177.584 -0.136 0.000 1.185 209 A CA -0.306 51.710 52.037 -0.035 0.000 0.830 209 A CB 0.323 19.348 19.000 0.042 0.000 1.112 209 A HN 1.139 nan 8.150 nan 0.000 0.508 210 c N 1.127 119.609 118.600 -0.197 0.000 2.562 210 c HA 0.953 5.523 4.570 -0.000 0.000 0.332 210 c C 0.109 173.946 174.090 -0.421 0.000 1.201 210 c CA -0.290 55.724 56.329 -0.525 0.000 1.803 210 c CB 1.573 43.400 42.510 -1.139 0.000 2.328 210 c HN 1.041 nan 8.230 nan 0.000 0.500 211 E N -0.587 119.410 120.200 -0.339 0.000 2.401 211 E HA 0.575 4.925 4.350 -0.000 0.000 0.280 211 E C -0.178 176.489 176.600 0.113 0.000 1.039 211 E CA 0.972 57.391 56.400 0.032 0.000 0.814 211 E CB 1.523 31.236 29.700 0.021 0.000 1.275 211 E HN 1.578 nan 8.360 nan 0.000 0.448 212 G N 0.984 109.901 108.800 0.196 0.000 2.660 212 G HA2 0.192 4.151 3.960 -0.000 0.000 0.215 212 G HA3 0.192 4.151 3.960 -0.000 0.000 0.215 212 G C -0.944 174.050 174.900 0.156 0.000 1.345 212 G CA -0.216 44.965 45.100 0.136 0.000 0.877 212 G HN 1.565 nan 8.290 nan 0.000 0.549 213 S N 0.376 116.136 115.700 0.100 0.000 2.720 213 S HA 0.703 5.173 4.470 -0.000 0.000 0.278 213 S C -1.876 172.771 174.600 0.078 0.000 1.172 213 S CA -0.189 58.067 58.200 0.093 0.000 1.019 213 S CB 1.885 65.118 63.200 0.054 0.000 1.049 213 S HN 1.189 nan 8.310 nan 0.000 0.483 214 P HA 0.156 nan 4.420 nan 0.000 0.269 214 P C -1.052 176.358 177.300 0.185 0.000 1.215 214 P CA -0.332 62.860 63.100 0.153 0.000 0.780 214 P CB 0.211 31.998 31.700 0.146 0.000 0.898 215 Y N 2.368 122.690 120.300 0.036 0.000 2.587 215 Y HA 0.272 4.822 4.550 0.000 0.000 0.344 215 Y C 0.398 176.227 175.900 -0.118 0.000 1.061 215 Y CA -0.472 57.559 58.100 -0.115 0.000 1.370 215 Y CB -0.324 37.933 38.460 -0.338 0.000 1.163 215 Y HN 0.232 nan 8.280 nan 0.000 0.527 216 V N 4.568 124.369 119.914 -0.189 0.000 3.074 216 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 216 V C -2.969 172.897 176.094 -0.379 0.000 1.117 216 V CA -3.340 58.823 62.300 -0.228 0.000 1.014 216 V CB 2.140 33.906 31.823 -0.095 0.000 1.057 216 V HN 0.483 nan 8.190 nan 0.000 0.438 217 P HA 0.313 nan 4.420 nan 0.000 0.271 217 P C 0.478 177.416 177.300 -0.602 0.000 1.220 217 P CA 0.173 62.842 63.100 -0.718 0.000 0.768 217 P CB 1.132 32.006 31.700 -1.377 0.000 0.848 218 V N -0.023 119.706 119.914 -0.308 0.000 3.604 218 V HA 0.368 4.488 4.120 -0.000 0.000 0.277 218 V C 0.086 176.329 176.094 0.249 0.000 1.399 218 V CA 0.411 62.704 62.300 -0.010 0.000 1.034 218 V CB -0.782 31.047 31.823 0.010 0.000 0.824 218 V HN 0.540 nan 8.190 nan 0.000 0.439 219 H N -0.281 118.859 119.070 0.115 0.000 3.029 219 H HA 0.556 5.112 4.556 -0.000 0.000 0.358 219 H C -1.820 173.654 175.328 0.243 0.000 1.129 219 H CA -0.909 55.284 56.048 0.243 0.000 1.230 219 H CB 1.895 31.707 29.762 0.084 0.000 1.827 219 H HN 0.149 nan 8.280 nan 0.000 0.530 220 F N 4.449 124.098 119.950 -0.502 0.000 2.411 220 F HA 0.211 4.738 4.527 0.000 0.000 0.355 220 F C 0.559 175.933 175.800 -0.711 0.000 1.117 220 F CA -0.056 57.589 58.000 -0.591 0.000 1.139 220 F CB 0.935 39.152 39.000 -1.306 0.000 1.120 220 F HN 0.806 nan 8.300 nan 0.000 0.493 221 D N 3.716 123.672 120.400 -0.741 0.000 2.269 221 D HA 0.395 5.035 4.640 -0.000 0.000 0.220 221 D C -0.143 176.019 176.300 -0.231 0.000 0.962 221 D CA 1.161 54.969 54.000 -0.320 0.000 0.884 221 D CB 0.448 41.161 40.800 -0.145 0.000 1.023 221 D HN 0.653 nan 8.370 nan 0.000 0.484 222 A N -1.165 121.398 122.820 -0.428 0.000 2.456 222 A HA 0.556 4.876 4.320 -0.000 0.000 0.294 222 A C -1.424 176.087 177.584 -0.122 0.000 1.057 222 A CA -0.191 51.781 52.037 -0.108 0.000 0.623 222 A CB 0.474 19.439 19.000 -0.058 0.000 1.338 222 A HN 0.272 nan 8.150 nan 0.000 0.464 223 S N -0.744 115.000 115.700 0.073 0.000 2.570 223 S HA 0.838 5.308 4.470 -0.000 0.000 0.286 223 S C -0.995 173.651 174.600 0.075 0.000 1.099 223 S CA -0.525 57.736 58.200 0.102 0.000 0.913 223 S CB 1.510 64.831 63.200 0.202 0.000 1.085 223 S HN 1.684 nan 8.310 nan 0.000 0.480 224 V N 1.693 121.664 119.914 0.096 0.000 2.680 224 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 224 V C 0.205 176.390 176.094 0.152 0.000 1.052 224 V CA -0.894 61.462 62.300 0.092 0.000 0.908 224 V CB 1.583 33.432 31.823 0.043 0.000 1.001 224 V HN 1.068 nan 8.190 nan 0.000 0.431 225 E N 2.043 122.309 120.200 0.110 0.000 2.442 225 E HA 0.011 4.361 4.350 -0.000 0.000 0.262 225 E C -0.433 176.279 176.600 0.187 0.000 1.004 225 E CA -0.169 56.298 56.400 0.111 0.000 0.928 225 E CB 0.750 30.492 29.700 0.069 0.000 0.937 225 E HN 0.780 nan 8.360 nan 0.000 0.446 226 D N 0.000 120.486 120.400 0.143 0.000 6.856 226 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 226 D CA 0.000 54.099 54.000 0.164 0.000 0.868 226 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683