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 2bin_1_A DATA FIRST_RESID 97 DATA SEQUENCE VPSQKTYQGS YGFRLGFLHS XXXXSVTCTY SPALNKLFCQ LAKTCPVQLW DATA SEQUENCE VDSTPPPGTR VRAMAIYKQX XXXXEVVRRC PHHERXXXSD GLAPPQHLIR DATA SEQUENCE VEGNLRAEYL DDRNTFRHSV VVPYEPPEVG SDCTTIHYNY MCYSSCMGGM DATA SEQUENCE NRRPILTIIT LEDSSGNLLG RDSFEVRVCA CPGRDRRTEE ENLRK 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.093 176.094 -0.001 0.000 1.182 97 V CA 0.000 62.304 62.300 0.007 0.000 1.235 97 V CB 0.000 31.831 31.823 0.013 0.000 1.184 98 P HA 0.231 nan 4.420 nan 0.000 0.265 98 P C 0.029 177.326 177.300 -0.006 0.000 1.193 98 P CA 0.418 63.511 63.100 -0.011 0.000 0.765 98 P CB 0.514 32.201 31.700 -0.021 0.000 0.823 99 S N 1.630 117.328 115.700 -0.004 0.000 2.568 99 S HA 0.020 4.490 4.470 0.000 0.000 0.282 99 S C 0.750 175.359 174.600 0.015 0.000 1.338 99 S CA -0.174 58.027 58.200 0.002 0.000 1.045 99 S CB 0.231 63.427 63.200 -0.006 0.000 0.873 99 S HN 0.601 nan 8.310 nan 0.000 0.516 100 Q N 1.755 121.569 119.800 0.023 0.000 2.139 100 Q HA 0.339 4.679 4.340 0.000 0.000 0.219 100 Q C -0.259 175.777 176.000 0.060 0.000 0.805 100 Q CA -0.635 55.190 55.803 0.036 0.000 1.024 100 Q CB 0.038 28.789 28.738 0.022 0.000 1.163 100 Q HN 0.435 nan 8.270 nan 0.000 0.485 101 K N 2.196 122.629 120.400 0.055 0.000 2.416 101 K HA 0.094 4.414 4.320 0.000 0.000 0.283 101 K C -0.644 176.031 176.600 0.125 0.000 1.037 101 K CA 0.349 56.679 56.287 0.071 0.000 0.995 101 K CB 0.701 33.225 32.500 0.041 0.000 0.938 101 K HN 0.043 nan 8.250 nan 0.000 0.475 102 T N 4.905 119.542 114.554 0.138 0.000 2.888 102 T HA 0.038 4.388 4.350 0.000 0.000 0.301 102 T C -1.017 173.838 174.700 0.257 0.000 1.001 102 T CA 0.436 62.644 62.100 0.181 0.000 1.147 102 T CB -0.041 68.911 68.868 0.140 0.000 0.931 102 T HN 0.465 nan 8.240 nan 0.000 0.541 103 Y N 2.548 122.922 120.300 0.124 0.000 2.359 103 Y HA 0.260 4.810 4.550 0.000 0.000 0.336 103 Y C 0.830 176.831 175.900 0.167 0.000 1.098 103 Y CA -0.930 57.240 58.100 0.116 0.000 1.272 103 Y CB 0.598 39.115 38.460 0.096 0.000 1.112 103 Y HN 0.673 nan 8.280 nan 0.000 0.481 104 Q N 3.897 123.660 119.800 -0.062 0.000 2.167 104 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 104 Q C 1.272 177.086 176.000 -0.311 0.000 0.970 104 Q CA 1.014 56.768 55.803 -0.081 0.000 0.855 104 Q CB 0.087 28.809 28.738 -0.027 0.000 0.911 104 Q HN 1.023 nan 8.270 nan 0.000 0.438 105 G N 0.363 108.706 108.800 -0.763 0.000 2.697 105 G HA2 -0.324 3.636 3.960 0.000 0.000 0.240 105 G HA3 -0.324 3.636 3.960 0.000 0.000 0.240 105 G C 0.466 175.159 174.900 -0.345 0.000 1.346 105 G CA -0.031 44.563 45.100 -0.843 0.000 0.887 105 G HN 0.267 nan 8.290 nan 0.000 0.569 106 S N -0.754 114.749 115.700 -0.328 0.000 2.447 106 S HA -0.020 4.450 4.470 0.000 0.000 0.233 106 S C 1.562 175.848 174.600 -0.523 0.000 1.006 106 S CA 2.197 60.146 58.200 -0.418 0.000 0.957 106 S CB -0.186 62.685 63.200 -0.548 0.000 0.773 106 S HN 0.505 nan 8.310 nan 0.000 0.507 107 Y N 0.692 120.943 120.300 -0.082 0.000 2.485 107 Y HA 0.379 4.929 4.550 0.000 0.000 0.260 107 Y C 1.555 177.460 175.900 0.008 0.000 1.173 107 Y CA -0.411 57.664 58.100 -0.042 0.000 1.252 107 Y CB -0.267 38.148 38.460 -0.075 0.000 1.123 107 Y HN 0.232 nan 8.280 nan 0.000 0.524 108 G N 1.216 110.061 108.800 0.076 0.000 2.314 108 G HA2 -0.351 3.609 3.960 0.000 0.000 0.292 108 G HA3 -0.351 3.609 3.960 0.000 0.000 0.292 108 G C -0.192 174.798 174.900 0.150 0.000 1.059 108 G CA -0.165 44.980 45.100 0.075 0.000 0.982 108 G HN 0.337 nan 8.290 nan 0.000 0.505 109 F N 2.322 122.280 119.950 0.013 0.000 2.456 109 F HA 0.681 5.208 4.527 0.000 0.000 0.358 109 F C 0.762 176.595 175.800 0.055 0.000 1.095 109 F CA -0.603 57.422 58.000 0.042 0.000 1.216 109 F CB 0.611 39.617 39.000 0.011 0.000 1.125 109 F HN 0.595 nan 8.300 nan 0.000 0.549 110 R N 6.117 126.235 120.500 -0.637 0.000 2.716 110 R HA 0.484 4.824 4.340 0.000 0.000 0.271 110 R C -2.367 173.608 176.300 -0.542 0.000 1.028 110 R CA -0.907 54.871 56.100 -0.537 0.000 0.883 110 R CB 0.695 30.870 30.300 -0.209 0.000 1.250 110 R HN 0.742 nan 8.270 nan 0.000 0.465 111 L N 0.371 121.360 121.223 -0.390 0.000 2.360 111 L HA 0.804 5.144 4.340 0.000 0.000 0.271 111 L C 0.725 177.324 176.870 -0.452 0.000 1.057 111 L CA -0.764 53.839 54.840 -0.395 0.000 0.803 111 L CB 1.901 43.718 42.059 -0.405 0.000 1.207 111 L HN 0.930 nan 8.230 nan 0.000 0.445 112 G N 0.699 109.175 108.800 -0.539 0.000 2.574 112 G HA2 0.768 4.728 3.960 0.000 0.000 0.299 112 G HA3 0.768 4.728 3.960 0.000 0.000 0.299 112 G C -1.571 172.794 174.900 -0.891 0.000 1.298 112 G CA -0.328 44.500 45.100 -0.454 0.000 0.952 112 G HN 0.283 nan 8.290 nan 0.000 0.477 113 F N -0.967 118.861 119.950 -0.203 0.000 2.620 113 F HA 0.720 5.247 4.527 0.000 0.000 0.320 113 F C -0.083 175.712 175.800 -0.008 0.000 1.069 113 F CA -0.910 56.960 58.000 -0.217 0.000 0.953 113 F CB 2.388 41.031 39.000 -0.596 0.000 1.322 113 F HN 0.148 nan 8.300 nan 0.000 0.479 114 L N 1.099 122.467 121.223 0.241 0.000 2.401 114 L HA 0.372 4.712 4.340 0.000 0.000 0.266 114 L C -0.951 176.062 176.870 0.239 0.000 0.991 114 L CA -0.946 54.026 54.840 0.220 0.000 0.818 114 L CB 2.109 44.266 42.059 0.164 0.000 1.321 114 L HN 0.603 nan 8.230 nan 0.000 0.413 115 H N 2.345 121.498 119.070 0.137 0.000 2.742 115 H HA 0.320 4.876 4.556 0.000 0.000 0.302 115 H C -0.849 174.530 175.328 0.084 0.000 1.069 115 H CA 0.408 56.524 56.048 0.113 0.000 1.446 115 H CB 1.636 31.453 29.762 0.092 0.000 1.462 115 H HN 0.598 nan 8.280 nan 0.000 0.499 122 V N 5.359 125.308 119.914 0.058 0.000 2.383 122 V HA 0.382 4.502 4.120 0.000 0.000 0.275 122 V C 1.607 177.699 176.094 -0.003 0.000 1.036 122 V CA 0.318 62.631 62.300 0.021 0.000 0.889 122 V CB 0.908 32.720 31.823 -0.019 0.000 0.985 122 V HN 1.052 nan 8.190 nan 0.000 0.459 123 T N -0.255 114.290 114.554 -0.014 0.000 3.040 123 T HA 0.113 4.463 4.350 0.000 0.000 0.252 123 T C 0.479 175.180 174.700 0.001 0.000 1.064 123 T CA 0.101 62.208 62.100 0.011 0.000 1.110 123 T CB 0.247 69.129 68.868 0.022 0.000 0.921 123 T HN 0.587 nan 8.240 nan 0.000 0.480 124 C N 1.378 120.637 119.300 -0.068 0.000 2.811 124 C HA 0.741 5.201 4.460 0.000 0.000 0.352 124 C C -1.050 173.839 174.990 -0.170 0.000 1.098 124 C CA -0.193 58.801 59.018 -0.040 0.000 1.295 124 C CB 0.896 28.651 27.740 0.025 0.000 1.758 124 C HN 0.520 nan 8.230 nan 0.000 0.488 125 T N 4.094 118.617 114.554 -0.052 0.000 2.993 125 T HA 0.563 4.913 4.350 0.000 0.000 0.312 125 T C -1.956 172.838 174.700 0.157 0.000 1.115 125 T CA -0.190 61.879 62.100 -0.052 0.000 1.027 125 T CB 1.173 69.952 68.868 -0.148 0.000 1.116 125 T HN 0.744 nan 8.240 nan 0.000 0.464 126 Y N 3.515 123.827 120.300 0.019 0.000 2.352 126 Y HA 0.654 5.204 4.550 0.000 0.000 0.339 126 Y C -0.058 175.846 175.900 0.006 0.000 0.992 126 Y CA -0.783 57.283 58.100 -0.057 0.000 1.100 126 Y CB 1.769 40.106 38.460 -0.205 0.000 1.192 126 Y HN 0.548 nan 8.280 nan 0.000 0.458 127 S N 8.407 123.700 115.700 -0.678 0.000 2.434 127 S HA 0.356 4.826 4.470 0.000 0.000 0.318 127 S C -2.077 171.970 174.600 -0.923 0.000 1.062 127 S CA -1.642 56.232 58.200 -0.544 0.000 1.116 127 S CB 0.789 63.900 63.200 -0.148 0.000 0.977 127 S HN 0.653 nan 8.310 nan 0.000 0.480 128 P HA -0.037 nan 4.420 nan 0.000 0.217 128 P C 1.407 178.603 177.300 -0.174 0.000 1.150 128 P CA 1.156 64.064 63.100 -0.320 0.000 0.832 128 P CB 0.092 31.785 31.700 -0.010 0.000 0.787 129 A N -0.784 121.951 122.820 -0.143 0.000 1.940 129 A HA -0.145 4.175 4.320 0.000 0.000 0.219 129 A C 2.038 179.583 177.584 -0.064 0.000 1.176 129 A CA 1.523 53.516 52.037 -0.073 0.000 0.631 129 A CB -1.504 17.462 19.000 -0.056 0.000 0.814 129 A HN 0.169 nan 8.150 nan 0.000 0.446 130 L N -1.341 119.822 121.223 -0.099 0.000 2.554 130 L HA 0.135 4.475 4.340 0.000 0.000 0.225 130 L C 0.865 177.692 176.870 -0.071 0.000 1.104 130 L CA 0.322 55.129 54.840 -0.055 0.000 0.866 130 L CB -0.304 41.755 42.059 0.000 0.000 1.047 130 L HN 0.658 nan 8.230 nan 0.000 0.468 131 N N 1.722 120.336 118.700 -0.144 0.000 2.714 131 N HA -0.239 4.501 4.740 0.000 0.000 0.253 131 N C -0.095 175.423 175.510 0.013 0.000 1.024 131 N CA 0.396 53.441 53.050 -0.008 0.000 0.726 131 N CB -0.327 38.238 38.487 0.131 0.000 0.908 131 N HN 0.326 nan 8.380 nan 0.000 0.542 132 K N 1.265 121.544 120.400 -0.201 0.000 2.443 132 K HA 0.436 4.756 4.320 0.000 0.000 0.252 132 K C -1.211 175.273 176.600 -0.194 0.000 0.933 132 K CA -0.808 55.373 56.287 -0.176 0.000 0.792 132 K CB 1.184 33.514 32.500 -0.284 0.000 1.185 132 K HN 0.158 nan 8.250 nan 0.000 0.425 133 L N 4.810 125.963 121.223 -0.117 0.000 2.289 133 L HA 0.531 4.871 4.340 0.000 0.000 0.285 133 L C -1.665 175.052 176.870 -0.255 0.000 1.049 133 L CA 0.038 54.846 54.840 -0.053 0.000 0.804 133 L CB 0.531 42.588 42.059 -0.003 0.000 1.195 133 L HN 0.514 nan 8.230 nan 0.000 0.428 134 F N 4.750 124.672 119.950 -0.047 0.000 2.444 134 F HA 0.607 5.134 4.527 0.000 0.000 0.342 134 F C 0.191 175.966 175.800 -0.042 0.000 1.121 134 F CA -0.480 57.490 58.000 -0.049 0.000 0.997 134 F CB 1.360 40.331 39.000 -0.047 0.000 1.130 134 F HN 0.692 nan 8.300 nan 0.000 0.454 135 C N 1.105 120.462 119.300 0.093 0.000 3.086 135 C HA 0.648 5.108 4.460 0.000 0.000 0.311 135 C C -0.749 174.299 174.990 0.097 0.000 1.260 135 C CA -1.116 57.949 59.018 0.078 0.000 1.426 135 C CB 1.229 29.003 27.740 0.056 0.000 1.826 135 C HN 0.836 nan 8.230 nan 0.000 0.474 136 Q N 0.713 120.574 119.800 0.101 0.000 2.312 136 Q HA 0.433 4.773 4.340 0.000 0.000 0.236 136 Q C -0.280 175.751 176.000 0.052 0.000 0.965 136 Q CA -0.588 55.286 55.803 0.120 0.000 0.894 136 Q CB 1.087 29.890 28.738 0.108 0.000 1.225 136 Q HN 0.735 nan 8.270 nan 0.000 0.478 137 L N 1.509 122.706 121.223 -0.043 0.000 2.559 137 L HA 0.043 4.383 4.340 0.000 0.000 0.274 137 L C 0.509 177.329 176.870 -0.083 0.000 1.205 137 L CA 1.548 56.244 54.840 -0.240 0.000 0.907 137 L CB 0.006 41.710 42.059 -0.591 0.000 1.153 137 L HN 0.890 nan 8.230 nan 0.000 0.490 138 A N 2.460 125.251 122.820 -0.048 0.000 3.132 138 A HA -0.225 4.095 4.320 0.000 0.000 0.266 138 A C 0.832 178.437 177.584 0.034 0.000 1.216 138 A CA 1.519 53.555 52.037 -0.002 0.000 0.985 138 A CB -2.056 16.929 19.000 -0.026 0.000 1.102 138 A HN 0.648 nan 8.150 nan 0.000 0.833 139 K N 0.672 121.105 120.400 0.054 0.000 2.107 139 K HA 0.437 4.757 4.320 0.000 0.000 0.251 139 K C 0.365 177.003 176.600 0.062 0.000 1.012 139 K CA 0.028 56.345 56.287 0.050 0.000 0.920 139 K CB 0.112 32.642 32.500 0.050 0.000 1.033 139 K HN 0.337 nan 8.250 nan 0.000 0.478 140 T N 1.243 115.802 114.554 0.007 0.000 2.867 140 T HA 0.053 4.403 4.350 0.000 0.000 0.297 140 T C -0.015 174.682 174.700 -0.004 0.000 0.989 140 T CA 0.044 62.111 62.100 -0.056 0.000 1.159 140 T CB -0.232 68.502 68.868 -0.223 0.000 0.928 140 T HN 0.411 nan 8.240 nan 0.000 0.538 141 C N 7.429 126.782 119.300 0.087 0.000 2.362 141 C HA 0.376 4.836 4.460 0.000 0.000 0.309 141 C C -2.370 172.750 174.990 0.217 0.000 1.110 141 C CA -1.808 57.329 59.018 0.199 0.000 1.485 141 C CB 0.172 28.152 27.740 0.400 0.000 1.949 141 C HN 0.628 nan 8.230 nan 0.000 0.419 142 P HA 0.256 nan 4.420 nan 0.000 0.276 142 P C -0.569 176.836 177.300 0.175 0.000 1.264 142 P CA 0.213 63.444 63.100 0.219 0.000 0.769 142 P CB 0.667 32.463 31.700 0.159 0.000 0.840 143 V N 5.192 125.200 119.914 0.157 0.000 2.448 143 V HA 0.278 4.398 4.120 0.000 0.000 0.295 143 V C 0.158 176.203 176.094 -0.082 0.000 1.025 143 V CA -0.536 61.758 62.300 -0.011 0.000 0.859 143 V CB 1.587 33.545 31.823 0.225 0.000 0.988 143 V HN 0.439 nan 8.190 nan 0.000 0.431 144 Q N 4.380 124.044 119.800 -0.227 0.000 2.230 144 Q HA 0.668 5.008 4.340 0.000 0.000 0.253 144 Q C -1.175 174.772 176.000 -0.089 0.000 0.919 144 Q CA -0.515 55.208 55.803 -0.134 0.000 0.908 144 Q CB 2.312 31.050 28.738 0.001 0.000 1.245 144 Q HN 0.594 nan 8.270 nan 0.000 0.437 145 L N 2.251 123.418 121.223 -0.094 0.000 2.287 145 L HA 0.479 4.819 4.340 0.000 0.000 0.287 145 L C -1.137 175.703 176.870 -0.049 0.000 1.022 145 L CA -0.611 54.254 54.840 0.042 0.000 0.814 145 L CB 0.592 42.813 42.059 0.269 0.000 1.217 145 L HN 0.527 nan 8.230 nan 0.000 0.420 146 W N 3.823 125.062 121.300 -0.102 0.000 2.587 146 W HA 0.652 5.312 4.660 0.000 0.000 0.324 146 W C -0.467 176.060 176.519 0.014 0.000 1.040 146 W CA -0.695 56.624 57.345 -0.044 0.000 1.222 146 W CB 2.014 31.413 29.460 -0.101 0.000 1.381 146 W HN 0.193 nan 8.180 nan 0.000 0.483 147 V N -0.639 119.446 119.914 0.284 0.000 3.007 147 V HA 0.506 4.626 4.120 0.000 0.000 0.311 147 V C -0.000 176.214 176.094 0.201 0.000 1.120 147 V CA -0.843 61.600 62.300 0.240 0.000 0.980 147 V CB 2.431 34.373 31.823 0.199 0.000 1.033 147 V HN 0.536 nan 8.190 nan 0.000 0.429 148 D N 1.620 122.121 120.400 0.168 0.000 2.194 148 D HA 0.084 4.724 4.640 0.000 0.000 0.204 148 D C 0.854 177.228 176.300 0.123 0.000 0.964 148 D CA 1.613 55.690 54.000 0.128 0.000 0.846 148 D CB 0.366 41.217 40.800 0.086 0.000 0.962 148 D HN 0.827 nan 8.370 nan 0.000 0.490 149 S N -0.914 114.882 115.700 0.159 0.000 2.549 149 S HA 0.451 4.921 4.470 0.000 0.000 0.280 149 S C -0.385 174.330 174.600 0.192 0.000 1.109 149 S CA -0.922 57.381 58.200 0.171 0.000 0.905 149 S CB 2.140 65.444 63.200 0.174 0.000 1.081 149 S HN -0.180 nan 8.310 nan 0.000 0.477 150 T N 4.752 119.372 114.554 0.110 0.000 2.799 150 T HA 0.346 4.696 4.350 0.000 0.000 0.296 150 T C -2.004 172.572 174.700 -0.206 0.000 0.947 150 T CA -0.582 61.515 62.100 -0.005 0.000 1.141 150 T CB -0.013 68.885 68.868 0.050 0.000 0.891 150 T HN 0.503 nan 8.240 nan 0.000 0.533 151 P HA 0.262 nan 4.420 nan 0.000 0.272 151 P C -2.704 174.310 177.300 -0.476 0.000 1.240 151 P CA -1.563 60.855 63.100 -1.137 0.000 0.791 151 P CB -0.356 30.556 31.700 -1.314 0.000 0.978 152 P HA 0.149 nan 4.420 nan 0.000 0.270 152 P C -2.155 175.089 177.300 -0.093 0.000 1.223 152 P CA -1.051 61.974 63.100 -0.126 0.000 0.785 152 P CB -1.193 30.468 31.700 -0.065 0.000 0.923 153 P HA 0.066 nan 4.420 nan 0.000 0.271 153 P C 0.661 177.948 177.300 -0.023 0.000 1.218 153 P CA 0.547 63.639 63.100 -0.012 0.000 0.780 153 P CB 0.446 32.142 31.700 -0.008 0.000 0.901 154 G N 1.158 109.950 108.800 -0.013 0.000 2.195 154 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 154 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 154 G C 0.301 175.182 174.900 -0.031 0.000 0.990 154 G CA -0.012 45.075 45.100 -0.021 0.000 0.639 154 G HN 0.651 nan 8.290 nan 0.000 0.514 155 T N 1.521 116.049 114.554 -0.043 0.000 2.930 155 T HA 0.546 4.896 4.350 0.000 0.000 0.306 155 T C 0.658 175.351 174.700 -0.012 0.000 1.045 155 T CA 0.382 62.430 62.100 -0.086 0.000 1.134 155 T CB 0.904 69.637 68.868 -0.225 0.000 0.961 155 T HN 0.500 nan 8.240 nan 0.000 0.545 156 R N 0.836 121.311 120.500 -0.041 0.000 2.854 156 R HA 0.731 5.071 4.340 0.000 0.000 0.271 156 R C -1.416 174.874 176.300 -0.018 0.000 0.994 156 R CA -0.900 55.193 56.100 -0.011 0.000 0.945 156 R CB 1.908 32.192 30.300 -0.026 0.000 1.194 156 R HN 0.354 nan 8.270 nan 0.000 0.476 157 V N 1.752 121.678 119.914 0.021 0.000 2.443 157 V HA 0.457 4.577 4.120 0.000 0.000 0.293 157 V C -0.409 175.724 176.094 0.066 0.000 1.021 157 V CA -0.795 61.535 62.300 0.050 0.000 0.848 157 V CB 1.447 33.350 31.823 0.134 0.000 0.998 157 V HN 0.608 nan 8.190 nan 0.000 0.424 158 R N 3.327 123.859 120.500 0.055 0.000 2.460 158 R HA 0.840 5.180 4.340 0.000 0.000 0.303 158 R C -0.567 175.779 176.300 0.077 0.000 0.968 158 R CA -0.332 55.799 56.100 0.053 0.000 0.889 158 R CB 1.746 32.056 30.300 0.018 0.000 1.123 158 R HN 0.823 nan 8.270 nan 0.000 0.455 159 A N 5.276 128.129 122.820 0.055 0.000 2.343 159 A HA 0.607 4.927 4.320 0.000 0.000 0.316 159 A C -1.018 176.531 177.584 -0.059 0.000 1.104 159 A CA -0.775 51.239 52.037 -0.039 0.000 0.768 159 A CB 1.443 20.314 19.000 -0.216 0.000 1.213 159 A HN 0.819 nan 8.150 nan 0.000 0.456 160 M N 2.587 122.133 119.600 -0.089 0.000 2.421 160 M HA 0.693 5.173 4.480 0.000 0.000 0.287 160 M C -1.210 175.015 176.300 -0.125 0.000 1.183 160 M CA -0.501 54.748 55.300 -0.085 0.000 0.916 160 M CB 2.048 34.612 32.600 -0.060 0.000 1.701 160 M HN 0.930 nan 8.290 nan 0.000 0.470 161 A N 4.972 127.714 122.820 -0.129 0.000 2.317 161 A HA 0.870 5.190 4.320 0.000 0.000 0.327 161 A C -0.893 176.566 177.584 -0.210 0.000 1.178 161 A CA -0.745 51.196 52.037 -0.160 0.000 0.817 161 A CB 0.595 19.521 19.000 -0.123 0.000 1.189 161 A HN 0.934 nan 8.150 nan 0.000 0.489 162 I N -1.971 118.464 120.570 -0.224 0.000 2.969 162 I HA 0.645 4.815 4.170 0.000 0.000 0.307 162 I C -1.447 174.516 176.117 -0.256 0.000 1.149 162 I CA -1.148 60.013 61.300 -0.233 0.000 1.008 162 I CB 1.609 39.544 38.000 -0.108 0.000 1.232 162 I HN 0.512 nan 8.210 nan 0.000 0.435 163 Y N 2.438 122.718 120.300 -0.034 0.000 2.377 163 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 163 Y C 1.515 177.396 175.900 -0.031 0.000 1.108 163 Y CA -0.135 57.947 58.100 -0.030 0.000 1.308 163 Y CB 1.085 39.532 38.460 -0.021 0.000 1.216 163 Y HN 0.660 nan 8.280 nan 0.000 0.518 164 K N 1.706 122.183 120.400 0.129 0.000 2.063 164 K HA -0.166 4.154 4.320 0.000 0.000 0.208 164 K C 0.208 176.843 176.600 0.058 0.000 1.048 164 K CA 1.339 57.661 56.287 0.059 0.000 0.928 164 K CB 0.154 32.675 32.500 0.034 0.000 0.713 164 K HN 0.771 nan 8.250 nan 0.000 0.442 172 V N 2.716 122.672 119.914 0.071 0.000 2.498 172 V HA 0.282 4.402 4.120 0.000 0.000 0.279 172 V C 0.231 176.290 176.094 -0.058 0.000 1.048 172 V CA -0.750 61.524 62.300 -0.044 0.000 0.967 172 V CB 1.417 33.170 31.823 -0.116 0.000 0.988 172 V HN 0.540 nan 8.190 nan 0.000 0.473 173 V N 7.556 127.317 119.914 -0.255 0.000 2.508 173 V HA 0.458 4.578 4.120 0.000 0.000 0.281 173 V C 0.437 176.458 176.094 -0.123 0.000 1.041 173 V CA -0.052 62.053 62.300 -0.326 0.000 1.016 173 V CB 0.516 32.041 31.823 -0.497 0.000 0.984 173 V HN 1.066 nan 8.190 nan 0.000 0.478 174 R N 3.906 124.417 120.500 0.018 0.000 2.752 174 R HA 0.630 4.970 4.340 0.000 0.000 0.271 174 R C -0.828 175.556 176.300 0.139 0.000 1.026 174 R CA -1.194 54.980 56.100 0.124 0.000 0.901 174 R CB 1.675 32.077 30.300 0.170 0.000 1.243 174 R HN 0.409 nan 8.270 nan 0.000 0.463 175 R N 0.288 120.880 120.500 0.154 0.000 2.738 175 R HA 0.165 4.505 4.340 0.000 0.000 0.268 175 R C 0.435 176.834 176.300 0.166 0.000 1.062 175 R CA 0.018 56.211 56.100 0.154 0.000 1.158 175 R CB 0.396 30.780 30.300 0.141 0.000 1.046 175 R HN 0.788 nan 8.270 nan 0.000 0.493 176 C N 0.901 120.324 119.300 0.205 0.000 2.580 176 C HA 0.283 4.743 4.460 0.000 0.000 0.371 176 C C -1.203 173.873 174.990 0.143 0.000 1.308 176 C CA -1.721 57.404 59.018 0.178 0.000 2.428 176 C CB 0.728 28.596 27.740 0.213 0.000 2.529 176 C HN 0.590 nan 8.230 nan 0.000 0.657 177 P HA -0.220 nan 4.420 nan 0.000 0.216 177 P C 1.705 179.043 177.300 0.063 0.000 1.153 177 P CA 2.032 65.179 63.100 0.079 0.000 0.858 177 P CB -0.423 31.318 31.700 0.068 0.000 0.789 178 H N -0.907 118.141 119.070 -0.035 0.000 2.352 178 H HA -0.157 4.399 4.556 0.000 0.000 0.299 178 H C 1.439 176.671 175.328 -0.161 0.000 1.097 178 H CA 1.728 57.699 56.048 -0.128 0.000 1.311 178 H CB -0.382 29.246 29.762 -0.223 0.000 1.377 178 H HN 0.279 nan 8.280 nan 0.000 0.504 179 H N -0.012 119.042 119.070 -0.026 0.000 2.551 179 H HA 0.027 4.583 4.556 0.000 0.000 0.266 179 H C 1.969 177.252 175.328 -0.075 0.000 0.977 179 H CA 0.379 56.374 56.048 -0.088 0.000 1.163 179 H CB 0.387 30.165 29.762 0.026 0.000 1.381 179 H HN 0.532 nan 8.280 nan 0.000 0.581 180 E N 0.555 120.777 120.200 0.037 0.000 2.204 180 E HA -0.049 4.301 4.350 0.000 0.000 0.194 180 E C 0.565 177.146 176.600 -0.031 0.000 0.989 180 E CA 0.567 56.977 56.400 0.016 0.000 0.824 180 E CB 0.337 30.051 29.700 0.023 0.000 0.756 180 E HN 0.449 nan 8.360 nan 0.000 0.477 186 D N 1.859 122.217 120.400 -0.070 0.000 2.398 186 D HA 0.283 4.923 4.640 0.000 0.000 0.210 186 D C 1.357 177.619 176.300 -0.065 0.000 1.094 186 D CA 0.717 54.684 54.000 -0.054 0.000 0.839 186 D CB -0.183 40.593 40.800 -0.040 0.000 0.963 186 D HN 1.463 nan 8.370 nan 0.000 0.506 187 G N 0.404 109.149 108.800 -0.091 0.000 2.153 187 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 187 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 187 G C 0.605 175.441 174.900 -0.106 0.000 0.994 187 G CA 0.886 45.933 45.100 -0.089 0.000 0.698 187 G HN 0.442 nan 8.290 nan 0.000 0.521 188 L N -1.107 120.019 121.223 -0.161 0.000 2.638 188 L HA 0.574 4.914 4.340 0.000 0.000 0.195 188 L C 1.788 178.339 176.870 -0.531 0.000 1.065 188 L CA 0.485 55.224 54.840 -0.168 0.000 0.859 188 L CB -0.218 41.836 42.059 -0.010 0.000 1.269 188 L HN 0.339 nan 8.230 nan 0.000 0.484 189 A N 1.391 123.717 122.820 -0.824 0.000 2.409 189 A HA 0.470 4.790 4.320 0.000 0.000 0.267 189 A C -2.337 174.792 177.584 -0.758 0.000 1.127 189 A CA -1.012 50.175 52.037 -1.417 0.000 0.795 189 A CB -0.490 17.920 19.000 -0.983 0.000 1.061 189 A HN -0.054 nan 8.150 nan 0.000 0.502 190 P HA 0.080 nan 4.420 nan 0.000 0.267 190 P C -1.699 175.439 177.300 -0.269 0.000 1.200 190 P CA -1.002 61.830 63.100 -0.446 0.000 0.772 190 P CB 0.352 31.760 31.700 -0.487 0.000 0.855 191 P HA -0.189 nan 4.420 nan 0.000 0.221 191 P C 0.727 178.019 177.300 -0.014 0.000 1.145 191 P CA 1.590 64.645 63.100 -0.075 0.000 0.795 191 P CB 0.177 31.847 31.700 -0.051 0.000 0.775 192 Q N -1.566 118.234 119.800 -0.000 0.000 2.389 192 Q HA 0.012 4.352 4.340 0.000 0.000 0.204 192 Q C 0.953 177.000 176.000 0.078 0.000 0.944 192 Q CA 0.406 56.248 55.803 0.065 0.000 0.908 192 Q CB -0.757 28.037 28.738 0.093 0.000 1.002 192 Q HN 0.557 nan 8.270 nan 0.000 0.493 193 H N 0.479 119.427 119.070 -0.202 0.000 2.899 193 H HA -0.018 4.538 4.556 0.000 0.000 0.303 193 H C 0.785 176.114 175.328 0.001 0.000 1.042 193 H CA -0.408 55.581 56.048 -0.099 0.000 1.479 193 H CB 1.178 30.865 29.762 -0.125 0.000 1.493 193 H HN 0.114 nan 8.280 nan 0.000 0.534 194 L N 5.298 126.597 121.223 0.128 0.000 2.072 194 L HA 0.035 4.375 4.340 0.000 0.000 0.205 194 L C 0.521 177.390 176.870 -0.001 0.000 1.079 194 L CA 1.563 56.444 54.840 0.068 0.000 0.752 194 L CB 0.160 42.258 42.059 0.065 0.000 0.906 194 L HN 0.475 nan 8.230 nan 0.000 0.436 195 I N 0.733 121.297 120.570 -0.011 0.000 2.336 195 I HA 0.292 4.462 4.170 0.000 0.000 0.292 195 I C 0.141 176.342 176.117 0.141 0.000 0.991 195 I CA -0.350 60.880 61.300 -0.116 0.000 1.227 195 I CB 1.195 39.060 38.000 -0.226 0.000 1.366 195 I HN 0.122 nan 8.210 nan 0.000 0.466 196 R N 5.177 125.749 120.500 0.119 0.000 2.803 196 R HA 0.760 5.100 4.340 0.000 0.000 0.276 196 R C -1.711 174.743 176.300 0.256 0.000 0.978 196 R CA -0.575 55.681 56.100 0.260 0.000 0.939 196 R CB 2.144 32.504 30.300 0.100 0.000 1.179 196 R HN 0.432 nan 8.270 nan 0.000 0.472 197 V N 2.526 122.593 119.914 0.255 0.000 2.547 197 V HA 0.326 4.446 4.120 0.000 0.000 0.299 197 V C -0.295 175.833 176.094 0.058 0.000 1.040 197 V CA -0.551 61.785 62.300 0.061 0.000 0.913 197 V CB 1.602 33.389 31.823 -0.061 0.000 0.992 197 V HN 0.800 nan 8.190 nan 0.000 0.449 198 E N 2.484 122.693 120.200 0.015 0.000 2.183 198 E HA 0.527 4.877 4.350 0.000 0.000 0.271 198 E C 0.685 177.296 176.600 0.019 0.000 0.919 198 E CA 0.180 56.607 56.400 0.046 0.000 0.781 198 E CB 1.539 31.288 29.700 0.083 0.000 1.140 198 E HN 0.995 nan 8.360 nan 0.000 0.402 199 G N 3.891 112.699 108.800 0.013 0.000 2.198 199 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 199 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 199 G C -0.278 174.581 174.900 -0.069 0.000 1.025 199 G CA 0.457 45.545 45.100 -0.019 0.000 0.769 199 G HN 0.517 nan 8.290 nan 0.000 0.507 200 N N -0.308 118.354 118.700 -0.063 0.000 2.461 200 N HA 0.379 5.119 4.740 0.000 0.000 0.284 200 N C 1.265 176.743 175.510 -0.052 0.000 1.049 200 N CA -0.716 52.283 53.050 -0.084 0.000 0.889 200 N CB 1.232 39.647 38.487 -0.119 0.000 1.365 200 N HN 0.031 nan 8.380 nan 0.000 0.499 201 L N 2.013 123.205 121.223 -0.051 0.000 2.622 201 L HA 0.116 4.456 4.340 0.000 0.000 0.233 201 L C 1.150 177.999 176.870 -0.035 0.000 1.156 201 L CA 0.589 55.408 54.840 -0.034 0.000 0.866 201 L CB 0.026 42.063 42.059 -0.036 0.000 0.980 201 L HN 0.234 nan 8.230 nan 0.000 0.448 202 R N 0.231 120.699 120.500 -0.053 0.000 2.700 202 R HA 0.376 4.716 4.340 0.000 0.000 0.399 202 R C -0.036 176.216 176.300 -0.080 0.000 1.115 202 R CA -0.182 55.884 56.100 -0.057 0.000 1.058 202 R CB 0.492 30.756 30.300 -0.060 0.000 1.389 202 R HN 0.011 nan 8.270 nan 0.000 0.582 203 A N 1.159 123.924 122.820 -0.091 0.000 2.409 203 A HA 0.297 4.617 4.320 0.000 0.000 0.262 203 A C -0.144 177.298 177.584 -0.235 0.000 1.113 203 A CA -0.022 51.898 52.037 -0.195 0.000 0.790 203 A CB 0.468 19.338 19.000 -0.216 0.000 1.046 203 A HN 0.217 nan 8.150 nan 0.000 0.496 204 E N 1.038 121.053 120.200 -0.309 0.000 2.158 204 E HA 0.394 4.744 4.350 0.000 0.000 0.271 204 E C -1.774 174.601 176.600 -0.374 0.000 0.911 204 E CA -0.221 56.049 56.400 -0.216 0.000 0.767 204 E CB 1.500 31.137 29.700 -0.106 0.000 1.120 204 E HN 0.644 nan 8.360 nan 0.000 0.405 205 Y N 2.720 123.005 120.300 -0.024 0.000 2.353 205 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 205 Y C -0.133 175.799 175.900 0.053 0.000 0.972 205 Y CA -0.494 57.590 58.100 -0.027 0.000 1.157 205 Y CB 0.701 38.988 38.460 -0.288 0.000 1.157 205 Y HN 0.273 nan 8.280 nan 0.000 0.495 206 L N 3.436 124.837 121.223 0.297 0.000 2.341 206 L HA 0.634 4.974 4.340 0.000 0.000 0.267 206 L C -1.145 175.891 176.870 0.277 0.000 1.009 206 L CA -0.982 53.987 54.840 0.216 0.000 0.819 206 L CB 2.089 44.208 42.059 0.101 0.000 1.323 206 L HN 0.468 nan 8.230 nan 0.000 0.425 207 D N -0.026 120.486 120.400 0.186 0.000 2.593 207 D HA 0.176 4.816 4.640 0.000 0.000 0.251 207 D C -0.989 175.328 176.300 0.028 0.000 1.140 207 D CA -0.473 53.634 54.000 0.179 0.000 0.855 207 D CB 1.786 42.718 40.800 0.220 0.000 1.267 207 D HN 0.340 nan 8.370 nan 0.000 0.532 208 D N 1.459 121.846 120.400 -0.021 0.000 2.425 208 D HA -0.031 4.609 4.640 0.000 0.000 0.247 208 D C 1.105 177.258 176.300 -0.244 0.000 1.147 208 D CA 0.016 53.959 54.000 -0.095 0.000 0.879 208 D CB 0.983 41.738 40.800 -0.074 0.000 1.179 208 D HN 0.431 nan 8.370 nan 0.000 0.456 209 R N 3.763 124.128 120.500 -0.226 0.000 2.148 209 R HA -0.115 4.225 4.340 0.000 0.000 0.227 209 R C 0.971 177.007 176.300 -0.440 0.000 1.103 209 R CA 1.501 57.406 56.100 -0.325 0.000 0.983 209 R CB 0.132 30.329 30.300 -0.172 0.000 0.874 209 R HN 0.524 nan 8.270 nan 0.000 0.451 210 N N -1.354 117.179 118.700 -0.277 0.000 2.436 210 N HA -0.059 4.681 4.740 0.000 0.000 0.178 210 N C 1.255 176.731 175.510 -0.058 0.000 1.026 210 N CA 1.221 54.176 53.050 -0.158 0.000 0.880 210 N CB 0.378 38.829 38.487 -0.060 0.000 1.061 210 N HN 0.264 nan 8.380 nan 0.000 0.434 211 T N -2.531 111.994 114.554 -0.048 0.000 3.037 211 T HA 0.143 4.493 4.350 0.000 0.000 0.251 211 T C 0.538 175.383 174.700 0.242 0.000 1.079 211 T CA -0.058 62.105 62.100 0.104 0.000 1.067 211 T CB -0.260 68.629 68.868 0.034 0.000 0.948 211 T HN 0.210 nan 8.240 nan 0.000 0.496 212 F N 0.479 120.414 119.950 -0.026 0.000 2.871 212 F HA -0.189 4.338 4.527 0.000 0.000 0.326 212 F C 0.708 176.427 175.800 -0.135 0.000 0.675 212 F CA 0.144 58.122 58.000 -0.036 0.000 1.188 212 F CB -1.853 37.127 39.000 -0.033 0.000 1.567 212 F HN 0.208 nan 8.300 nan 0.000 0.325 213 R N 0.300 120.784 120.500 -0.027 0.000 2.543 213 R HA 0.375 4.715 4.340 0.000 0.000 0.277 213 R C 0.152 176.379 176.300 -0.122 0.000 1.074 213 R CA -0.131 55.872 56.100 -0.161 0.000 1.076 213 R CB 0.368 30.609 30.300 -0.099 0.000 0.993 213 R HN 0.354 nan 8.270 nan 0.000 0.459 214 H N -0.286 118.691 119.070 -0.156 0.000 2.488 214 H HA 0.378 4.934 4.556 0.000 0.000 0.347 214 H C -0.009 175.203 175.328 -0.193 0.000 1.174 214 H CA -0.546 55.304 56.048 -0.330 0.000 1.307 214 H CB 1.564 30.825 29.762 -0.835 0.000 1.517 214 H HN 0.681 nan 8.280 nan 0.000 0.554 215 S N 0.710 116.451 115.700 0.069 0.000 2.567 215 S HA 0.417 4.887 4.470 0.000 0.000 0.270 215 S C -1.587 173.106 174.600 0.154 0.000 1.152 215 S CA -0.972 57.277 58.200 0.081 0.000 0.835 215 S CB 1.567 64.787 63.200 0.035 0.000 1.115 215 S HN 0.491 nan 8.310 nan 0.000 0.459 216 V N 1.534 121.489 119.914 0.067 0.000 2.588 216 V HA 0.834 4.954 4.120 0.000 0.000 0.304 216 V C -1.324 174.730 176.094 -0.066 0.000 1.042 216 V CA -0.426 61.815 62.300 -0.099 0.000 0.877 216 V CB 1.477 33.213 31.823 -0.146 0.000 0.996 216 V HN 1.012 nan 8.190 nan 0.000 0.425 217 V N 6.774 126.606 119.914 -0.137 0.000 2.680 217 V HA 0.769 4.889 4.120 0.000 0.000 0.309 217 V C -0.261 175.773 176.094 -0.101 0.000 1.052 217 V CA -0.276 61.983 62.300 -0.069 0.000 0.908 217 V CB 1.957 33.748 31.823 -0.053 0.000 1.001 217 V HN 1.023 nan 8.190 nan 0.000 0.431 218 V N 2.273 122.155 119.914 -0.054 0.000 2.962 218 V HA 0.764 4.884 4.120 0.000 0.000 0.313 218 V C -2.977 173.092 176.094 -0.042 0.000 1.099 218 V CA -2.923 59.333 62.300 -0.072 0.000 0.971 218 V CB 2.062 33.828 31.823 -0.095 0.000 1.028 218 V HN 0.665 nan 8.190 nan 0.000 0.430 219 P HA 0.205 nan 4.420 nan 0.000 0.271 219 P C -1.299 175.986 177.300 -0.025 0.000 1.218 219 P CA 0.177 63.258 63.100 -0.031 0.000 0.780 219 P CB 0.089 31.758 31.700 -0.051 0.000 0.901 220 Y N 2.256 122.503 120.300 -0.088 0.000 2.319 220 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 220 Y C 0.049 175.892 175.900 -0.094 0.000 1.133 220 Y CA 0.187 58.232 58.100 -0.092 0.000 1.265 220 Y CB 0.674 39.065 38.460 -0.116 0.000 1.218 220 Y HN 0.377 nan 8.280 nan 0.000 0.508 221 E N 7.754 127.348 120.200 -1.010 0.000 2.248 221 E HA 0.349 4.699 4.350 0.000 0.000 0.267 221 E C -2.667 173.336 176.600 -0.995 0.000 0.877 221 E CA -2.396 53.572 56.400 -0.720 0.000 0.759 221 E CB 1.827 31.281 29.700 -0.410 0.000 1.182 221 E HN 0.493 nan 8.360 nan 0.000 0.418 222 P HA 0.098 nan 4.420 nan 0.000 0.272 222 P C -2.512 174.640 177.300 -0.246 0.000 1.240 222 P CA -1.069 61.886 63.100 -0.241 0.000 0.791 222 P CB -0.093 31.578 31.700 -0.049 0.000 0.978 223 P HA 0.079 nan 4.420 nan 0.000 0.268 223 P C -0.241 176.968 177.300 -0.152 0.000 1.208 223 P CA 0.248 63.232 63.100 -0.194 0.000 0.777 223 P CB 0.327 31.913 31.700 -0.190 0.000 0.875 224 E N 0.651 120.760 120.200 -0.151 0.000 2.390 224 E HA 0.099 4.449 4.350 0.000 0.000 0.261 224 E C -0.501 176.046 176.600 -0.088 0.000 1.076 224 E CA -0.208 56.123 56.400 -0.115 0.000 0.905 224 E CB 0.216 29.850 29.700 -0.111 0.000 0.984 224 E HN 0.061 nan 8.360 nan 0.000 0.427 225 V N 4.003 123.876 119.914 -0.068 0.000 2.484 225 V HA 0.197 4.317 4.120 0.000 0.000 0.276 225 V C 1.446 177.512 176.094 -0.047 0.000 0.976 225 V CA 1.811 64.081 62.300 -0.050 0.000 1.141 225 V CB -0.627 31.172 31.823 -0.040 0.000 0.975 225 V HN 0.959 nan 8.190 nan 0.000 0.466 226 G N 3.826 112.600 108.800 -0.045 0.000 2.391 226 G HA2 -0.193 3.767 3.960 0.000 0.000 0.204 226 G HA3 -0.193 3.767 3.960 0.000 0.000 0.204 226 G C 0.306 175.178 174.900 -0.048 0.000 1.012 226 G CA -0.006 45.072 45.100 -0.037 0.000 0.651 226 G HN 1.093 nan 8.290 nan 0.000 0.494 227 S N 0.292 115.946 115.700 -0.078 0.000 2.616 227 S HA 0.658 5.128 4.470 0.000 0.000 0.277 227 S C 0.134 174.642 174.600 -0.154 0.000 1.234 227 S CA 0.365 58.497 58.200 -0.114 0.000 1.028 227 S CB 2.037 65.150 63.200 -0.145 0.000 0.988 227 S HN 0.092 nan 8.310 nan 0.000 0.522 228 D N -0.143 120.122 120.400 -0.224 0.000 2.379 228 D HA 0.219 4.859 4.640 0.000 0.000 0.208 228 D C 0.407 176.320 176.300 -0.644 0.000 1.065 228 D CA 0.208 54.033 54.000 -0.292 0.000 0.848 228 D CB 0.331 41.057 40.800 -0.123 0.000 0.949 228 D HN 0.789 nan 8.370 nan 0.000 0.509 229 C N -2.110 116.720 119.300 -0.785 0.000 3.154 229 C HA 0.782 5.242 4.460 0.000 0.000 0.312 229 C C -0.241 174.435 174.990 -0.524 0.000 1.349 229 C CA -0.834 57.604 59.018 -0.966 0.000 1.518 229 C CB 1.518 28.106 27.740 -1.919 0.000 1.934 229 C HN -0.054 nan 8.230 nan 0.000 0.462 230 T N 2.081 116.390 114.554 -0.408 0.000 2.771 230 T HA 0.600 4.950 4.350 0.000 0.000 0.281 230 T C -0.130 174.423 174.700 -0.245 0.000 0.982 230 T CA 0.140 62.062 62.100 -0.297 0.000 0.978 230 T CB 1.168 69.861 68.868 -0.291 0.000 0.930 230 T HN 0.861 nan 8.240 nan 0.000 0.447 231 T N 4.230 118.643 114.554 -0.234 0.000 2.794 231 T HA 0.602 4.952 4.350 0.000 0.000 0.280 231 T C -0.042 174.509 174.700 -0.248 0.000 0.987 231 T CA -0.491 61.495 62.100 -0.189 0.000 0.993 231 T CB 0.555 69.334 68.868 -0.148 0.000 0.939 231 T HN 0.410 nan 8.240 nan 0.000 0.449 232 I N 2.412 122.869 120.570 -0.188 0.000 2.474 232 I HA 0.337 4.507 4.170 0.000 0.000 0.294 232 I C -0.057 175.917 176.117 -0.239 0.000 1.005 232 I CA -0.904 60.207 61.300 -0.316 0.000 1.113 232 I CB 1.732 39.514 38.000 -0.362 0.000 1.289 232 I HN 0.625 nan 8.210 nan 0.000 0.436 233 H N 5.385 124.251 119.070 -0.340 0.000 2.556 233 H HA 0.384 4.940 4.556 0.000 0.000 0.310 233 H C -1.293 173.863 175.328 -0.286 0.000 1.057 233 H CA -0.582 55.343 56.048 -0.205 0.000 1.264 233 H CB 1.036 30.739 29.762 -0.099 0.000 1.404 233 H HN 0.382 nan 8.280 nan 0.000 0.462 234 Y N 1.568 121.979 120.300 0.184 0.000 2.528 234 Y HA 0.274 4.824 4.550 0.000 0.000 0.335 234 Y C 0.164 176.103 175.900 0.064 0.000 1.093 234 Y CA -0.805 57.346 58.100 0.085 0.000 1.134 234 Y CB 1.473 39.980 38.460 0.078 0.000 1.253 234 Y HN 0.602 nan 8.280 nan 0.000 0.478 235 N N 0.318 119.101 118.700 0.139 0.000 2.249 235 N HA 0.376 5.116 4.740 0.000 0.000 0.296 235 N C -2.102 173.366 175.510 -0.070 0.000 1.051 235 N CA -0.826 52.282 53.050 0.096 0.000 0.815 235 N CB 1.751 40.275 38.487 0.061 0.000 1.487 235 N HN 0.388 nan 8.380 nan 0.000 0.475 236 Y N 1.550 121.882 120.300 0.054 0.000 2.331 236 Y HA 0.289 4.839 4.550 0.000 0.000 0.338 236 Y C 0.714 176.560 175.900 -0.090 0.000 0.976 236 Y CA -0.800 57.301 58.100 0.002 0.000 1.137 236 Y CB 1.265 39.721 38.460 -0.006 0.000 1.172 236 Y HN 0.462 nan 8.280 nan 0.000 0.478 237 M N 2.054 121.647 119.600 -0.011 0.000 2.494 237 M HA 0.173 4.653 4.480 0.000 0.000 0.232 237 M C -0.279 175.858 176.300 -0.271 0.000 1.137 237 M CA 0.220 55.450 55.300 -0.118 0.000 1.012 237 M CB -0.523 32.043 32.600 -0.057 0.000 1.567 237 M HN 0.562 nan 8.290 nan 0.000 0.486 238 C N -0.106 119.038 119.300 -0.260 0.000 3.082 238 C HA 0.565 5.025 4.460 0.000 0.000 0.324 238 C C -1.007 173.861 174.990 -0.204 0.000 1.210 238 C CA -0.876 57.952 59.018 -0.318 0.000 1.366 238 C CB 0.989 28.737 27.740 0.013 0.000 1.756 238 C HN 0.404 nan 8.230 nan 0.000 0.485 239 Y N 2.692 122.983 120.300 -0.016 0.000 2.304 239 Y HA 0.229 4.779 4.550 0.000 0.000 0.327 239 Y C 1.804 177.747 175.900 0.073 0.000 1.209 239 Y CA 0.485 58.613 58.100 0.046 0.000 1.299 239 Y CB 1.060 39.570 38.460 0.083 0.000 1.249 239 Y HN 0.769 nan 8.280 nan 0.000 0.519 240 S N 0.475 116.320 115.700 0.243 0.000 2.400 240 S HA -0.204 4.266 4.470 0.000 0.000 0.232 240 S C 1.916 176.609 174.600 0.154 0.000 1.025 240 S CA 1.699 59.992 58.200 0.155 0.000 0.993 240 S CB -0.406 62.851 63.200 0.095 0.000 0.808 240 S HN 0.801 nan 8.310 nan 0.000 0.478 241 S N -0.276 115.520 115.700 0.159 0.000 2.562 241 S HA 0.081 4.551 4.470 0.000 0.000 0.221 241 S C 0.687 175.361 174.600 0.123 0.000 0.975 241 S CA -0.277 57.985 58.200 0.103 0.000 0.918 241 S CB -0.842 62.382 63.200 0.039 0.000 0.772 241 S HN 0.396 nan 8.310 nan 0.000 0.531 242 C N 3.731 123.152 119.300 0.201 0.000 2.592 242 C HA 0.231 4.691 4.460 0.000 0.000 0.408 242 C C 0.876 175.950 174.990 0.140 0.000 1.436 242 C CA -0.377 58.765 59.018 0.208 0.000 1.595 242 C CB -1.562 26.368 27.740 0.316 0.000 2.487 242 C HN 0.599 nan 8.230 nan 0.000 0.610 243 M N 3.541 123.199 119.600 0.096 0.000 2.217 243 M HA 0.364 4.844 4.480 0.000 0.000 0.354 243 M C 1.359 177.706 176.300 0.077 0.000 1.225 243 M CA 1.189 56.527 55.300 0.064 0.000 1.137 243 M CB 0.222 32.842 32.600 0.035 0.000 1.576 243 M HN 0.979 nan 8.290 nan 0.000 0.461 244 G N 1.503 110.344 108.800 0.068 0.000 2.176 244 G HA2 -0.180 3.780 3.960 0.000 0.000 0.253 244 G HA3 -0.180 3.780 3.960 0.000 0.000 0.253 244 G C 0.231 175.195 174.900 0.107 0.000 0.979 244 G CA -0.001 45.143 45.100 0.074 0.000 0.641 244 G HN 1.034 nan 8.290 nan 0.000 0.530 245 G N -0.889 107.991 108.800 0.132 0.000 3.244 245 G HA2 0.547 4.507 3.960 0.000 0.000 0.197 245 G HA3 0.547 4.507 3.960 0.000 0.000 0.197 245 G C 1.239 176.263 174.900 0.207 0.000 1.531 245 G CA 0.425 45.629 45.100 0.174 0.000 0.747 245 G HN 0.236 nan 8.290 nan 0.000 0.763 246 M N 0.290 120.031 119.600 0.234 0.000 2.419 246 M HA 0.121 4.601 4.480 0.000 0.000 0.264 246 M C 1.024 177.412 176.300 0.146 0.000 1.082 246 M CA 0.542 56.027 55.300 0.308 0.000 1.119 246 M CB -0.128 32.649 32.600 0.295 0.000 1.398 246 M HN 0.449 nan 8.290 nan 0.000 0.453 247 N N 2.150 120.917 118.700 0.111 0.000 2.699 247 N HA -0.237 4.503 4.740 0.000 0.000 0.256 247 N C -0.437 175.092 175.510 0.032 0.000 0.993 247 N CA 1.003 54.087 53.050 0.056 0.000 0.759 247 N CB -0.549 37.949 38.487 0.019 0.000 0.906 247 N HN 0.500 nan 8.380 nan 0.000 0.541 248 R N -3.179 117.356 120.500 0.059 0.000 3.922 248 R HA -0.250 4.090 4.340 0.000 0.000 0.447 248 R C -0.433 175.887 176.300 0.032 0.000 1.035 248 R CA 1.417 57.542 56.100 0.043 0.000 1.289 248 R CB -1.398 28.916 30.300 0.022 0.000 1.906 248 R HN 0.506 nan 8.270 nan 0.000 0.540 249 R N 2.208 122.727 120.500 0.032 0.000 2.340 249 R HA 0.222 4.562 4.340 0.000 0.000 0.300 249 R C -1.974 174.398 176.300 0.120 0.000 1.069 249 R CA -1.513 54.599 56.100 0.018 0.000 0.984 249 R CB 0.525 30.738 30.300 -0.146 0.000 1.003 249 R HN -0.037 nan 8.270 nan 0.000 0.459 250 P HA 0.053 nan 4.420 nan 0.000 0.271 250 P C -0.531 176.835 177.300 0.111 0.000 1.216 250 P CA 0.077 63.216 63.100 0.064 0.000 0.776 250 P CB 0.647 32.358 31.700 0.019 0.000 0.881 251 I N -0.364 120.221 120.570 0.026 0.000 2.957 251 I HA 0.667 4.837 4.170 0.000 0.000 0.310 251 I C -1.153 174.898 176.117 -0.110 0.000 1.063 251 I CA -1.512 59.763 61.300 -0.041 0.000 1.033 251 I CB 1.738 39.666 38.000 -0.121 0.000 1.230 251 I HN -0.004 nan 8.210 nan 0.000 0.447 252 L N 1.930 123.067 121.223 -0.143 0.000 2.362 252 L HA 0.584 4.924 4.340 0.000 0.000 0.271 252 L C -0.298 176.405 176.870 -0.279 0.000 1.002 252 L CA -0.061 54.661 54.840 -0.196 0.000 0.818 252 L CB 2.245 44.229 42.059 -0.125 0.000 1.298 252 L HN 0.698 nan 8.230 nan 0.000 0.420 253 T N 4.086 118.335 114.554 -0.509 0.000 2.767 253 T HA 0.591 4.941 4.350 0.000 0.000 0.284 253 T C -0.278 174.153 174.700 -0.448 0.000 0.973 253 T CA -0.272 61.497 62.100 -0.551 0.000 0.996 253 T CB 0.647 68.971 68.868 -0.907 0.000 0.927 253 T HN 0.141 nan 8.240 nan 0.000 0.456 254 I N 4.846 125.291 120.570 -0.210 0.000 2.339 254 I HA 0.379 4.549 4.170 0.000 0.000 0.290 254 I C -0.300 175.824 176.117 0.012 0.000 0.994 254 I CA -0.909 60.353 61.300 -0.063 0.000 1.191 254 I CB 1.166 39.148 38.000 -0.029 0.000 1.343 254 I HN 0.450 nan 8.210 nan 0.000 0.458 255 I N 6.165 126.819 120.570 0.140 0.000 2.339 255 I HA 0.304 4.474 4.170 0.000 0.000 0.290 255 I C 0.482 176.756 176.117 0.262 0.000 0.994 255 I CA -0.365 61.074 61.300 0.231 0.000 1.191 255 I CB 1.557 39.795 38.000 0.398 0.000 1.343 255 I HN 0.542 nan 8.210 nan 0.000 0.458 256 T N 4.239 118.871 114.554 0.130 0.000 2.807 256 T HA 0.613 4.963 4.350 0.000 0.000 0.279 256 T C -0.550 174.062 174.700 -0.148 0.000 0.993 256 T CA -0.764 61.353 62.100 0.029 0.000 0.970 256 T CB 2.133 71.017 68.868 0.026 0.000 0.950 256 T HN 0.253 nan 8.240 nan 0.000 0.441 257 L N 2.646 123.614 121.223 -0.425 0.000 2.276 257 L HA 0.548 4.888 4.340 0.000 0.000 0.286 257 L C -0.174 176.543 176.870 -0.255 0.000 1.061 257 L CA 0.257 54.771 54.840 -0.544 0.000 0.807 257 L CB 0.383 41.807 42.059 -1.058 0.000 1.177 257 L HN 0.816 nan 8.230 nan 0.000 0.429 258 E N 1.882 121.977 120.200 -0.175 0.000 2.369 258 E HA 0.369 4.719 4.350 0.000 0.000 0.270 258 E C -1.370 175.175 176.600 -0.091 0.000 0.909 258 E CA -0.932 55.411 56.400 -0.094 0.000 0.775 258 E CB 1.583 31.249 29.700 -0.055 0.000 1.270 258 E HN 0.656 nan 8.360 nan 0.000 0.445 259 D N -0.401 119.966 120.400 -0.054 0.000 2.451 259 D HA 0.007 4.647 4.640 0.000 0.000 0.259 259 D C 0.937 177.215 176.300 -0.037 0.000 1.201 259 D CA -0.404 53.567 54.000 -0.048 0.000 1.028 259 D CB 0.429 41.217 40.800 -0.021 0.000 1.095 259 D HN 0.342 nan 8.370 nan 0.000 0.539 260 S N -1.028 114.654 115.700 -0.030 0.000 2.442 260 S HA -0.143 4.327 4.470 0.000 0.000 0.236 260 S C 1.474 176.063 174.600 -0.019 0.000 1.007 260 S CA 0.823 59.008 58.200 -0.024 0.000 0.965 260 S CB -0.594 62.593 63.200 -0.020 0.000 0.773 260 S HN 0.389 nan 8.310 nan 0.000 0.504 261 S N 0.423 116.113 115.700 -0.016 0.000 2.575 261 S HA 0.487 4.957 4.470 0.000 0.000 0.215 261 S C 1.454 176.046 174.600 -0.013 0.000 0.966 261 S CA 0.258 58.451 58.200 -0.013 0.000 0.911 261 S CB 0.193 63.388 63.200 -0.009 0.000 0.780 261 S HN 1.015 nan 8.310 nan 0.000 0.514 262 G N 2.126 110.916 108.800 -0.016 0.000 2.175 262 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 262 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 262 G C -0.165 174.728 174.900 -0.012 0.000 0.982 262 G CA -0.540 44.551 45.100 -0.016 0.000 0.641 262 G HN 0.443 nan 8.290 nan 0.000 0.527 263 N N 0.383 119.079 118.700 -0.007 0.000 2.492 263 N HA 0.308 5.048 4.740 0.000 0.000 0.260 263 N C 0.353 175.870 175.510 0.013 0.000 1.215 263 N CA -0.209 52.843 53.050 0.003 0.000 0.923 263 N CB 1.424 39.917 38.487 0.010 0.000 1.092 263 N HN 0.359 nan 8.380 nan 0.000 0.448 264 L N 2.853 124.093 121.223 0.028 0.000 2.462 264 L HA 0.050 4.390 4.340 0.000 0.000 0.272 264 L C 0.744 177.701 176.870 0.146 0.000 1.166 264 L CA 0.587 55.468 54.840 0.067 0.000 0.880 264 L CB 0.200 42.294 42.059 0.058 0.000 1.142 264 L HN 0.553 nan 8.230 nan 0.000 0.473 265 L N 4.464 125.753 121.223 0.111 0.000 2.609 265 L HA 0.517 4.857 4.340 0.000 0.000 0.230 265 L C 0.825 177.725 176.870 0.049 0.000 1.064 265 L CA 0.294 55.201 54.840 0.113 0.000 0.873 265 L CB 0.253 42.317 42.059 0.007 0.000 1.139 265 L HN 0.804 nan 8.230 nan 0.000 0.490 266 G N 0.124 108.945 108.800 0.034 0.000 2.579 266 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 266 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 266 G C -1.950 173.067 174.900 0.194 0.000 1.484 266 G CA -0.522 44.599 45.100 0.035 0.000 0.813 266 G HN -0.095 nan 8.290 nan 0.000 0.515 267 R N 0.536 121.301 120.500 0.441 0.000 2.604 267 R HA 0.584 4.924 4.340 0.000 0.000 0.270 267 R C -2.370 174.186 176.300 0.427 0.000 1.052 267 R CA -0.630 55.725 56.100 0.425 0.000 0.902 267 R CB 2.524 33.004 30.300 0.300 0.000 1.233 267 R HN 0.587 nan 8.270 nan 0.000 0.455 268 D N 0.562 121.201 120.400 0.399 0.000 2.583 268 D HA 0.535 5.175 4.640 0.000 0.000 0.248 268 D C -1.617 174.842 176.300 0.265 0.000 1.209 268 D CA 0.025 54.182 54.000 0.263 0.000 0.848 268 D CB 2.483 43.357 40.800 0.123 0.000 1.431 268 D HN 0.602 nan 8.370 nan 0.000 0.436 269 S N -0.272 115.587 115.700 0.264 0.000 2.625 269 S HA 0.874 5.344 4.470 0.000 0.000 0.271 269 S C -1.340 173.476 174.600 0.359 0.000 1.161 269 S CA -0.917 57.411 58.200 0.214 0.000 0.820 269 S CB 1.464 64.708 63.200 0.074 0.000 1.137 269 S HN 0.516 nan 8.310 nan 0.000 0.470 270 F N -1.354 118.670 119.950 0.124 0.000 2.641 270 F HA 0.757 5.284 4.527 0.000 0.000 0.308 270 F C -0.665 175.138 175.800 0.004 0.000 1.105 270 F CA -0.990 57.062 58.000 0.087 0.000 0.964 270 F CB 1.004 40.062 39.000 0.096 0.000 1.294 270 F HN 0.825 nan 8.300 nan 0.000 0.442 271 E N 1.330 121.575 120.200 0.074 0.000 2.373 271 E HA 0.645 4.995 4.350 0.000 0.000 0.263 271 E C -1.507 175.038 176.600 -0.092 0.000 1.073 271 E CA -0.640 55.714 56.400 -0.076 0.000 0.894 271 E CB 1.544 31.194 29.700 -0.084 0.000 1.008 271 E HN 0.618 nan 8.360 nan 0.000 0.420 272 V N 3.597 123.384 119.914 -0.212 0.000 2.760 272 V HA 0.419 4.539 4.120 0.000 0.000 0.309 272 V C -0.636 175.254 176.094 -0.340 0.000 1.077 272 V CA -0.795 61.327 62.300 -0.298 0.000 0.910 272 V CB 1.936 33.499 31.823 -0.434 0.000 1.008 272 V HN 0.672 nan 8.190 nan 0.000 0.424 273 R N 3.043 123.293 120.500 -0.417 0.000 2.435 273 R HA 0.690 5.030 4.340 0.000 0.000 0.308 273 R C -1.765 174.451 176.300 -0.140 0.000 0.975 273 R CA -0.385 55.557 56.100 -0.264 0.000 0.867 273 R CB 1.835 31.949 30.300 -0.310 0.000 1.171 273 R HN 0.553 nan 8.270 nan 0.000 0.470 274 V N 5.397 125.278 119.914 -0.056 0.000 2.385 274 V HA 0.354 4.474 4.120 0.000 0.000 0.269 274 V C 0.249 176.494 176.094 0.252 0.000 1.043 274 V CA -0.447 61.875 62.300 0.036 0.000 0.906 274 V CB 0.353 32.174 31.823 -0.002 0.000 0.995 274 V HN 0.959 nan 8.190 nan 0.000 0.467 275 C N 2.519 121.994 119.300 0.293 0.000 3.288 275 C HA 0.862 5.322 4.460 0.000 0.000 0.318 275 C C 1.346 176.509 174.990 0.289 0.000 1.356 275 C CA -0.239 58.958 59.018 0.299 0.000 1.359 275 C CB 1.339 29.187 27.740 0.180 0.000 1.688 275 C HN 0.870 nan 8.230 nan 0.000 0.467 276 A N -0.584 122.314 122.820 0.130 0.000 1.969 276 A HA 0.127 4.447 4.320 0.000 0.000 0.218 276 A C 0.971 178.608 177.584 0.089 0.000 1.169 276 A CA 1.612 53.718 52.037 0.114 0.000 0.635 276 A CB -0.604 18.380 19.000 -0.027 0.000 0.810 276 A HN 1.109 nan 8.150 nan 0.000 0.445 277 C N -0.318 119.020 119.300 0.063 0.000 3.003 277 C HA 0.398 4.858 4.460 0.000 0.000 0.241 277 C C -1.626 173.386 174.990 0.036 0.000 1.224 277 C CA -0.981 58.061 59.018 0.040 0.000 1.560 277 C CB 0.320 28.067 27.740 0.012 0.000 1.768 277 C HN 0.366 nan 8.230 nan 0.000 0.440 278 P HA -0.135 nan 4.420 nan 0.000 0.215 278 P C 1.779 179.024 177.300 -0.091 0.000 1.157 278 P CA 2.040 65.182 63.100 0.070 0.000 0.874 278 P CB 0.172 31.924 31.700 0.086 0.000 0.790 279 G N -0.237 108.517 108.800 -0.075 0.000 2.418 279 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 279 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 279 G C 1.854 176.666 174.900 -0.146 0.000 1.158 279 G CA 0.428 45.465 45.100 -0.105 0.000 0.771 279 G HN 0.146 nan 8.290 nan 0.000 0.545 280 R N 0.778 121.218 120.500 -0.099 0.000 2.066 280 R HA -0.068 4.272 4.340 0.000 0.000 0.232 280 R C 2.008 178.223 176.300 -0.142 0.000 1.131 280 R CA 1.724 57.768 56.100 -0.093 0.000 0.955 280 R CB -0.635 29.637 30.300 -0.047 0.000 0.851 280 R HN 0.201 nan 8.270 nan 0.000 0.432 281 D N -0.035 120.276 120.400 -0.149 0.000 2.178 281 D HA -0.144 4.496 4.640 0.000 0.000 0.202 281 D C 1.949 177.966 176.300 -0.472 0.000 0.974 281 D CA 0.829 54.738 54.000 -0.153 0.000 0.841 281 D CB -0.239 40.589 40.800 0.048 0.000 0.953 281 D HN 0.263 nan 8.370 nan 0.000 0.478 282 R N 0.853 120.787 120.500 -0.943 0.000 2.073 282 R HA -0.052 4.288 4.340 0.000 0.000 0.234 282 R C 2.178 178.152 176.300 -0.544 0.000 1.134 282 R CA 1.005 56.277 56.100 -1.380 0.000 0.952 282 R CB 0.059 29.671 30.300 -1.147 0.000 0.850 282 R HN 0.045 nan 8.270 nan 0.000 0.433 283 R N -0.445 119.853 120.500 -0.338 0.000 2.091 283 R HA -0.096 4.244 4.340 0.000 0.000 0.238 283 R C 2.292 178.510 176.300 -0.137 0.000 1.136 283 R CA 2.183 58.173 56.100 -0.184 0.000 0.959 283 R CB -0.391 29.833 30.300 -0.127 0.000 0.856 283 R HN 0.317 nan 8.270 nan 0.000 0.437 284 T N 0.733 115.208 114.554 -0.131 0.000 2.652 284 T HA -0.159 4.191 4.350 0.000 0.000 0.267 284 T C 1.540 176.208 174.700 -0.052 0.000 1.039 284 T CA 1.464 63.520 62.100 -0.073 0.000 1.153 284 T CB -0.149 68.689 68.868 -0.051 0.000 0.863 284 T HN 0.389 nan 8.240 nan 0.000 0.428 285 E N 0.698 120.865 120.200 -0.054 0.000 2.150 285 E HA -0.123 4.227 4.350 0.000 0.000 0.193 285 E C 2.341 178.938 176.600 -0.005 0.000 0.985 285 E CA 0.886 57.295 56.400 0.014 0.000 0.814 285 E CB -0.068 29.716 29.700 0.140 0.000 0.752 285 E HN 0.604 nan 8.360 nan 0.000 0.466 286 E N 0.704 120.872 120.200 -0.054 0.000 2.107 286 E HA -0.175 4.175 4.350 0.000 0.000 0.191 286 E C 2.048 178.626 176.600 -0.036 0.000 0.982 286 E CA 0.598 56.971 56.400 -0.045 0.000 0.809 286 E CB 0.046 29.700 29.700 -0.076 0.000 0.756 286 E HN 0.243 nan 8.360 nan 0.000 0.459 287 E N 1.073 121.247 120.200 -0.043 0.000 2.077 287 E HA -0.204 4.146 4.350 0.000 0.000 0.193 287 E C 1.538 178.126 176.600 -0.020 0.000 0.989 287 E CA 1.181 57.562 56.400 -0.032 0.000 0.800 287 E CB 0.087 29.766 29.700 -0.035 0.000 0.746 287 E HN 0.105 nan 8.360 nan 0.000 0.452 288 N N 0.475 119.166 118.700 -0.016 0.000 2.331 288 N HA -0.082 4.658 4.740 0.000 0.000 0.180 288 N C 1.691 177.199 175.510 -0.003 0.000 1.019 288 N CA 0.485 53.531 53.050 -0.007 0.000 0.881 288 N CB -0.059 38.428 38.487 -0.000 0.000 0.972 288 N HN 0.179 nan 8.380 nan 0.000 0.435 289 L N 0.479 121.700 121.223 -0.003 0.000 2.056 289 L HA -0.067 4.273 4.340 0.000 0.000 0.207 289 L C 2.419 179.286 176.870 -0.005 0.000 1.078 289 L CA 1.162 56.001 54.840 -0.001 0.000 0.749 289 L CB -0.111 41.947 42.059 -0.001 0.000 0.901 289 L HN 0.160 nan 8.230 nan 0.000 0.433 290 R N 0.628 121.122 120.500 -0.010 0.000 2.081 290 R HA -0.180 4.160 4.340 0.000 0.000 0.235 290 R C 1.367 177.662 176.300 -0.008 0.000 1.131 290 R CA 0.950 57.043 56.100 -0.011 0.000 0.960 290 R CB -0.072 30.219 30.300 -0.015 0.000 0.856 290 R HN 0.230 nan 8.270 nan 0.000 0.436 291 K N 0.000 120.395 120.400 -0.008 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 291 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543