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 2j1y_1_D DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCXXS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGS DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.608 174.600 0.014 0.000 1.055 96 S CA 0.000 58.206 58.200 0.009 0.000 1.107 96 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 97 V N 0.480 120.398 119.914 0.007 0.000 2.808 97 V HA 0.860 4.980 4.120 0.000 0.000 0.308 97 V C -3.041 173.053 176.094 -0.001 0.000 1.099 97 V CA -1.890 60.416 62.300 0.009 0.000 0.920 97 V CB 0.655 32.488 31.823 0.018 0.000 1.014 97 V HN 0.740 nan 8.190 nan 0.000 0.425 98 P HA 0.328 nan 4.420 nan 0.000 0.271 98 P C -0.005 177.294 177.300 -0.002 0.000 1.216 98 P CA 0.254 63.349 63.100 -0.008 0.000 0.776 98 P CB 0.835 32.527 31.700 -0.014 0.000 0.881 99 S N 1.404 117.104 115.700 -0.001 0.000 2.562 99 S HA 0.037 4.507 4.470 0.000 0.000 0.281 99 S C 0.617 175.228 174.600 0.019 0.000 1.333 99 S CA -0.211 57.992 58.200 0.005 0.000 1.052 99 S CB 0.069 63.268 63.200 -0.002 0.000 0.884 99 S HN 0.574 nan 8.310 nan 0.000 0.506 100 Q N 2.570 122.386 119.800 0.025 0.000 2.135 100 Q HA 0.327 4.667 4.340 0.000 0.000 0.231 100 Q C -0.190 175.846 176.000 0.060 0.000 0.817 100 Q CA -0.540 55.286 55.803 0.039 0.000 1.073 100 Q CB 0.052 28.805 28.738 0.024 0.000 1.176 100 Q HN 0.556 nan 8.270 nan 0.000 0.478 101 K N 1.954 122.389 120.400 0.058 0.000 2.379 101 K HA 0.122 4.442 4.320 0.000 0.000 0.284 101 K C -0.664 176.010 176.600 0.123 0.000 1.044 101 K CA 0.006 56.336 56.287 0.071 0.000 0.974 101 K CB 0.709 33.234 32.500 0.041 0.000 0.962 101 K HN 0.065 nan 8.250 nan 0.000 0.474 102 T N 4.265 118.896 114.554 0.129 0.000 2.908 102 T HA -0.068 4.282 4.350 0.000 0.000 0.301 102 T C -0.810 174.038 174.700 0.247 0.000 1.019 102 T CA 0.463 62.661 62.100 0.163 0.000 1.152 102 T CB -0.043 68.895 68.868 0.118 0.000 0.966 102 T HN 0.458 nan 8.240 nan 0.000 0.540 103 Y N 2.450 122.817 120.300 0.112 0.000 2.317 103 Y HA 0.255 4.805 4.550 0.000 0.000 0.329 103 Y C 0.737 176.736 175.900 0.165 0.000 1.101 103 Y CA -1.046 57.120 58.100 0.111 0.000 1.228 103 Y CB 0.822 39.340 38.460 0.097 0.000 1.123 103 Y HN 0.665 nan 8.280 nan 0.000 0.457 104 Q N 3.968 123.698 119.800 -0.116 0.000 2.187 104 Q HA 0.200 4.540 4.340 0.000 0.000 0.199 104 Q C 1.185 176.978 176.000 -0.344 0.000 0.957 104 Q CA 0.891 56.623 55.803 -0.119 0.000 0.857 104 Q CB 0.178 28.886 28.738 -0.051 0.000 0.929 104 Q HN 1.020 nan 8.270 nan 0.000 0.453 105 G N 0.572 108.887 108.800 -0.808 0.000 2.752 105 G HA2 -0.323 3.637 3.960 0.000 0.000 0.234 105 G HA3 -0.323 3.637 3.960 0.000 0.000 0.234 105 G C 0.523 175.211 174.900 -0.354 0.000 1.367 105 G CA -0.019 44.597 45.100 -0.807 0.000 0.879 105 G HN 0.254 nan 8.290 nan 0.000 0.563 106 S N -0.822 114.661 115.700 -0.361 0.000 2.400 106 S HA -0.109 4.361 4.470 0.000 0.000 0.232 106 S C 1.735 175.989 174.600 -0.577 0.000 1.025 106 S CA 2.446 60.353 58.200 -0.488 0.000 0.993 106 S CB -0.256 62.525 63.200 -0.698 0.000 0.808 106 S HN 0.522 nan 8.310 nan 0.000 0.478 107 Y N 0.828 121.083 120.300 -0.075 0.000 2.466 107 Y HA 0.358 4.908 4.550 0.000 0.000 0.272 107 Y C 1.661 177.569 175.900 0.013 0.000 1.169 107 Y CA -0.375 57.704 58.100 -0.036 0.000 1.285 107 Y CB -0.515 37.904 38.460 -0.069 0.000 1.078 107 Y HN 0.271 nan 8.280 nan 0.000 0.523 108 G N 0.985 109.821 108.800 0.061 0.000 2.295 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.287 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.287 108 G C -0.131 174.858 174.900 0.147 0.000 1.055 108 G CA -0.142 45.000 45.100 0.070 0.000 0.922 108 G HN 0.332 nan 8.290 nan 0.000 0.503 109 F N 2.297 122.251 119.950 0.006 0.000 2.495 109 F HA 0.653 5.180 4.527 0.000 0.000 0.365 109 F C 0.741 176.570 175.800 0.047 0.000 1.090 109 F CA -0.601 57.420 58.000 0.034 0.000 1.235 109 F CB 0.601 39.602 39.000 0.002 0.000 1.119 109 F HN 0.587 nan 8.300 nan 0.000 0.562 110 R N 6.226 126.284 120.500 -0.737 0.000 2.690 110 R HA 0.453 4.794 4.340 0.000 0.000 0.269 110 R C -2.304 173.641 176.300 -0.591 0.000 1.037 110 R CA -0.902 54.798 56.100 -0.667 0.000 0.877 110 R CB 0.544 30.686 30.300 -0.264 0.000 1.255 110 R HN 0.744 nan 8.270 nan 0.000 0.467 111 L N 0.489 121.449 121.223 -0.439 0.000 2.379 111 L HA 0.807 5.147 4.340 0.000 0.000 0.269 111 L C 0.835 177.436 176.870 -0.448 0.000 1.084 111 L CA -0.553 54.060 54.840 -0.378 0.000 0.802 111 L CB 1.623 43.481 42.059 -0.335 0.000 1.175 111 L HN 0.935 nan 8.230 nan 0.000 0.448 112 G N 0.574 109.026 108.800 -0.581 0.000 2.642 112 G HA2 0.771 4.731 3.960 0.000 0.000 0.293 112 G HA3 0.771 4.731 3.960 0.000 0.000 0.293 112 G C -1.641 172.666 174.900 -0.988 0.000 1.341 112 G CA -0.351 44.421 45.100 -0.546 0.000 0.916 112 G HN 0.300 nan 8.290 nan 0.000 0.474 113 F N -0.818 118.962 119.950 -0.283 0.000 2.626 113 F HA 0.510 5.037 4.527 0.000 0.000 0.311 113 F C 0.281 175.904 175.800 -0.295 0.000 1.088 113 F CA -0.980 56.844 58.000 -0.294 0.000 0.949 113 F CB 1.796 40.490 39.000 -0.510 0.000 1.322 113 F HN 0.224 nan 8.300 nan 0.000 0.461 114 L N 2.376 123.588 121.223 -0.017 0.000 2.483 114 L HA 0.122 4.462 4.340 0.000 0.000 0.275 114 L C 0.119 176.884 176.870 -0.175 0.000 1.220 114 L CA -0.269 54.495 54.840 -0.127 0.000 0.833 114 L CB 0.163 42.229 42.059 0.011 0.000 1.102 114 L HN 0.523 nan 8.230 nan 0.000 0.490 115 H N 1.956 121.112 119.070 0.144 0.000 2.820 115 H HA 0.138 4.694 4.556 0.000 0.000 0.248 115 H C 0.573 175.956 175.328 0.092 0.000 1.714 115 H CA -0.214 55.907 56.048 0.122 0.000 1.334 115 H CB 0.495 30.315 29.762 0.096 0.000 1.693 115 H HN 0.585 nan 8.280 nan 0.000 0.548 116 S N 1.085 116.869 115.700 0.140 0.000 2.470 116 S HA 0.142 4.612 4.470 0.000 0.000 0.225 116 S C 1.418 176.062 174.600 0.073 0.000 1.006 116 S CA 0.371 58.629 58.200 0.097 0.000 0.934 116 S CB 0.360 63.610 63.200 0.084 0.000 0.778 116 S HN 0.989 nan 8.310 nan 0.000 0.517 117 G N 1.350 110.192 108.800 0.069 0.000 2.741 117 G HA2 -0.221 3.739 3.960 0.000 0.000 0.222 117 G HA3 -0.221 3.739 3.960 0.000 0.000 0.222 117 G C 0.173 175.068 174.900 -0.008 0.000 1.364 117 G CA -0.032 45.085 45.100 0.028 0.000 0.866 117 G HN 0.692 nan 8.290 nan 0.000 0.555 118 T N -2.309 112.227 114.554 -0.030 0.000 3.296 118 T HA 0.743 5.094 4.350 0.000 0.000 0.285 118 T C 0.875 175.551 174.700 -0.040 0.000 1.014 118 T CA 1.262 63.326 62.100 -0.060 0.000 0.920 118 T CB 0.341 69.148 68.868 -0.102 0.000 1.143 118 T HN 2.207 nan 8.240 nan 0.000 0.522 119 A N 2.298 125.108 122.820 -0.017 0.000 2.466 119 A HA 0.382 4.702 4.320 0.000 0.000 0.238 119 A C 1.731 179.310 177.584 -0.009 0.000 1.074 119 A CA -0.041 51.991 52.037 -0.010 0.000 0.774 119 A CB 0.357 19.358 19.000 0.002 0.000 1.015 119 A HN 0.705 nan 8.150 nan 0.000 0.498 120 K N 0.574 120.970 120.400 -0.006 0.000 2.113 120 K HA -0.188 4.132 4.320 0.000 0.000 0.208 120 K C 1.465 178.071 176.600 0.010 0.000 1.047 120 K CA 2.173 58.459 56.287 -0.001 0.000 0.928 120 K CB -0.377 32.124 32.500 0.001 0.000 0.716 120 K HN 0.662 nan 8.250 nan 0.000 0.446 121 S N 0.680 116.388 115.700 0.013 0.000 2.561 121 S HA 0.044 4.514 4.470 0.000 0.000 0.225 121 S C 0.859 175.475 174.600 0.027 0.000 0.977 121 S CA -0.232 57.981 58.200 0.021 0.000 0.926 121 S CB -0.169 63.042 63.200 0.019 0.000 0.769 121 S HN 0.203 nan 8.310 nan 0.000 0.533 122 V N 3.736 123.664 119.914 0.024 0.000 2.673 122 V HA 0.159 4.279 4.120 0.000 0.000 0.303 122 V C 1.616 177.738 176.094 0.047 0.000 1.046 122 V CA 1.119 63.438 62.300 0.033 0.000 1.126 122 V CB 1.042 32.882 31.823 0.028 0.000 0.934 122 V HN 0.705 nan 8.190 nan 0.000 0.487 123 T N 2.039 116.625 114.554 0.054 0.000 3.037 123 T HA 0.162 4.512 4.350 0.000 0.000 0.251 123 T C 0.396 175.149 174.700 0.089 0.000 1.079 123 T CA 0.444 62.584 62.100 0.067 0.000 1.067 123 T CB -0.079 68.821 68.868 0.053 0.000 0.948 123 T HN 0.745 nan 8.240 nan 0.000 0.496 124 C N 1.333 120.688 119.300 0.091 0.000 2.871 124 C HA 0.724 5.184 4.460 0.000 0.000 0.378 124 C C -1.020 174.043 174.990 0.121 0.000 1.052 124 C CA -0.158 58.933 59.018 0.121 0.000 1.250 124 C CB 0.763 28.577 27.740 0.124 0.000 1.689 124 C HN 0.496 nan 8.230 nan 0.000 0.506 125 T N 4.257 118.901 114.554 0.149 0.000 2.993 125 T HA 0.564 4.914 4.350 0.000 0.000 0.312 125 T C -1.843 172.973 174.700 0.193 0.000 1.115 125 T CA -0.196 61.985 62.100 0.136 0.000 1.027 125 T CB 1.234 70.135 68.868 0.055 0.000 1.116 125 T HN 0.805 nan 8.240 nan 0.000 0.464 126 Y N 3.396 123.696 120.300 0.000 0.000 2.342 126 Y HA 0.661 5.211 4.550 0.000 0.000 0.334 126 Y C -0.002 175.885 175.900 -0.021 0.000 1.067 126 Y CA -0.676 57.359 58.100 -0.109 0.000 1.128 126 Y CB 1.656 39.900 38.460 -0.360 0.000 1.200 126 Y HN 0.547 nan 8.280 nan 0.000 0.464 127 S N 8.005 123.309 115.700 -0.660 0.000 2.420 127 S HA 0.378 4.848 4.470 0.000 0.000 0.313 127 S C -2.126 171.939 174.600 -0.891 0.000 1.079 127 S CA -1.679 56.212 58.200 -0.515 0.000 1.104 127 S CB 0.962 64.079 63.200 -0.138 0.000 0.969 127 S HN 0.652 nan 8.310 nan 0.000 0.471 128 P HA 0.013 nan 4.420 nan 0.000 0.217 128 P C 1.398 178.604 177.300 -0.157 0.000 1.151 128 P CA 1.057 63.991 63.100 -0.277 0.000 0.828 128 P CB 0.068 31.783 31.700 0.025 0.000 0.788 129 A N -0.632 122.111 122.820 -0.128 0.000 1.940 129 A HA -0.140 4.180 4.320 0.000 0.000 0.219 129 A C 1.977 179.524 177.584 -0.061 0.000 1.176 129 A CA 1.530 53.526 52.037 -0.067 0.000 0.631 129 A CB -1.488 17.480 19.000 -0.053 0.000 0.814 129 A HN 0.175 nan 8.150 nan 0.000 0.446 130 L N -1.363 119.801 121.223 -0.098 0.000 2.616 130 L HA 0.166 4.506 4.340 0.000 0.000 0.229 130 L C 0.824 177.652 176.870 -0.070 0.000 1.110 130 L CA 0.241 55.047 54.840 -0.056 0.000 0.884 130 L CB -0.347 41.712 42.059 -0.001 0.000 1.115 130 L HN 0.630 nan 8.230 nan 0.000 0.481 131 N N 2.016 120.630 118.700 -0.143 0.000 2.705 131 N HA -0.240 4.500 4.740 0.000 0.000 0.255 131 N C -0.122 175.406 175.510 0.030 0.000 1.008 131 N CA 0.443 53.496 53.050 0.004 0.000 0.742 131 N CB -0.303 38.272 38.487 0.147 0.000 0.906 131 N HN 0.365 nan 8.380 nan 0.000 0.541 132 K N 1.466 121.745 120.400 -0.201 0.000 2.507 132 K HA 0.380 4.700 4.320 0.000 0.000 0.251 132 K C -1.154 175.361 176.600 -0.143 0.000 0.943 132 K CA -0.781 55.425 56.287 -0.134 0.000 0.794 132 K CB 1.135 33.508 32.500 -0.211 0.000 1.188 132 K HN 0.166 nan 8.250 nan 0.000 0.428 133 L N 4.925 126.119 121.223 -0.049 0.000 2.292 133 L HA 0.508 4.848 4.340 0.000 0.000 0.284 133 L C -1.598 175.192 176.870 -0.133 0.000 1.065 133 L CA 0.097 54.933 54.840 -0.007 0.000 0.806 133 L CB 0.414 42.462 42.059 -0.017 0.000 1.175 133 L HN 0.503 nan 8.230 nan 0.000 0.431 134 F N 4.829 124.763 119.950 -0.027 0.000 2.426 134 F HA 0.586 5.113 4.527 0.000 0.000 0.348 134 F C 0.239 176.044 175.800 0.009 0.000 1.124 134 F CA -0.517 57.472 58.000 -0.018 0.000 1.008 134 F CB 1.267 40.257 39.000 -0.017 0.000 1.139 134 F HN 0.683 nan 8.300 nan 0.000 0.452 135 C N 1.065 120.452 119.300 0.145 0.000 3.171 135 C HA 0.692 5.153 4.460 0.000 0.000 0.308 135 C C -0.667 174.404 174.990 0.134 0.000 1.334 135 C CA -1.104 57.995 59.018 0.135 0.000 1.473 135 C CB 1.298 29.115 27.740 0.128 0.000 1.866 135 C HN 0.829 nan 8.230 nan 0.000 0.465 136 Q N 0.511 120.391 119.800 0.133 0.000 2.317 136 Q HA 0.468 4.808 4.340 0.000 0.000 0.229 136 Q C -0.413 175.619 176.000 0.054 0.000 0.984 136 Q CA -0.643 55.242 55.803 0.137 0.000 0.911 136 Q CB 1.006 29.819 28.738 0.125 0.000 1.217 136 Q HN 0.706 nan 8.270 nan 0.000 0.501 137 L N 1.286 122.472 121.223 -0.060 0.000 2.513 137 L HA 0.107 4.447 4.340 0.000 0.000 0.272 137 L C 0.495 177.291 176.870 -0.123 0.000 1.187 137 L CA 1.554 56.219 54.840 -0.292 0.000 0.895 137 L CB 0.002 41.608 42.059 -0.755 0.000 1.147 137 L HN 0.877 nan 8.230 nan 0.000 0.483 138 A N 2.548 125.318 122.820 -0.083 0.000 3.420 138 A HA -0.276 4.044 4.320 0.000 0.000 0.269 138 A C 0.959 178.552 177.584 0.016 0.000 1.122 138 A CA 1.800 53.819 52.037 -0.030 0.000 1.023 138 A CB -2.205 16.762 19.000 -0.056 0.000 1.099 138 A HN 0.706 nan 8.150 nan 0.000 0.860 139 K N 0.346 120.769 120.400 0.038 0.000 2.107 139 K HA 0.420 4.740 4.320 0.000 0.000 0.251 139 K C 0.277 176.909 176.600 0.053 0.000 1.012 139 K CA 0.088 56.400 56.287 0.041 0.000 0.920 139 K CB 0.326 32.852 32.500 0.045 0.000 1.033 139 K HN 0.299 nan 8.250 nan 0.000 0.478 140 T N 1.399 115.952 114.554 -0.003 0.000 2.831 140 T HA -0.008 4.342 4.350 0.000 0.000 0.291 140 T C -0.196 174.499 174.700 -0.009 0.000 0.981 140 T CA 0.073 62.130 62.100 -0.072 0.000 1.174 140 T CB -0.394 68.326 68.868 -0.247 0.000 0.929 140 T HN 0.458 nan 8.240 nan 0.000 0.532 141 C N 7.782 127.133 119.300 0.084 0.000 2.335 141 C HA 0.386 4.846 4.460 0.000 0.000 0.318 141 C C -2.298 172.820 174.990 0.213 0.000 1.150 141 C CA -1.833 57.307 59.018 0.204 0.000 1.466 141 C CB 0.147 28.133 27.740 0.409 0.000 2.024 141 C HN 0.622 nan 8.230 nan 0.000 0.429 142 P HA 0.299 nan 4.420 nan 0.000 0.276 142 P C -0.633 176.771 177.300 0.174 0.000 1.243 142 P CA 0.134 63.358 63.100 0.207 0.000 0.768 142 P CB 0.764 32.550 31.700 0.144 0.000 0.856 143 V N 5.057 125.056 119.914 0.143 0.000 2.487 143 V HA 0.277 4.397 4.120 0.000 0.000 0.298 143 V C 0.023 176.064 176.094 -0.088 0.000 1.028 143 V CA -0.536 61.760 62.300 -0.007 0.000 0.860 143 V CB 1.605 33.595 31.823 0.279 0.000 0.991 143 V HN 0.445 nan 8.190 nan 0.000 0.427 144 Q N 4.546 124.199 119.800 -0.245 0.000 2.241 144 Q HA 0.643 4.984 4.340 0.000 0.000 0.254 144 Q C -1.103 174.874 176.000 -0.039 0.000 0.917 144 Q CA -0.489 55.235 55.803 -0.131 0.000 0.919 144 Q CB 2.290 31.000 28.738 -0.046 0.000 1.237 144 Q HN 0.610 nan 8.270 nan 0.000 0.434 145 L N 2.634 123.859 121.223 0.004 0.000 2.264 145 L HA 0.399 4.739 4.340 0.000 0.000 0.287 145 L C -1.009 175.924 176.870 0.107 0.000 1.039 145 L CA -0.574 54.381 54.840 0.192 0.000 0.829 145 L CB 0.267 42.548 42.059 0.370 0.000 1.211 145 L HN 0.500 nan 8.230 nan 0.000 0.427 146 W N 4.021 125.302 121.300 -0.032 0.000 2.417 146 W HA 0.598 5.258 4.660 0.000 0.000 0.317 146 W C -0.174 176.384 176.519 0.064 0.000 1.121 146 W CA -0.541 56.798 57.345 -0.009 0.000 1.208 146 W CB 1.725 31.137 29.460 -0.081 0.000 1.253 146 W HN 0.191 nan 8.180 nan 0.000 0.533 147 V N -0.433 119.651 119.914 0.284 0.000 3.007 147 V HA 0.478 4.598 4.120 0.000 0.000 0.311 147 V C -0.059 176.158 176.094 0.204 0.000 1.120 147 V CA -0.869 61.580 62.300 0.247 0.000 0.980 147 V CB 2.411 34.358 31.823 0.206 0.000 1.033 147 V HN 0.511 nan 8.190 nan 0.000 0.429 148 D N 1.595 122.101 120.400 0.178 0.000 2.249 148 D HA 0.115 4.755 4.640 0.000 0.000 0.205 148 D C 0.921 177.299 176.300 0.130 0.000 0.962 148 D CA 1.699 55.781 54.000 0.137 0.000 0.860 148 D CB 0.592 41.449 40.800 0.095 0.000 0.955 148 D HN 0.909 nan 8.370 nan 0.000 0.505 149 S N -1.243 114.561 115.700 0.174 0.000 2.556 149 S HA 0.418 4.888 4.470 0.000 0.000 0.271 149 S C -0.501 174.219 174.600 0.199 0.000 1.135 149 S CA -0.883 57.426 58.200 0.182 0.000 0.858 149 S CB 2.041 65.357 63.200 0.194 0.000 1.114 149 S HN -0.166 nan 8.310 nan 0.000 0.468 150 T N 4.506 119.121 114.554 0.103 0.000 2.799 150 T HA 0.399 4.749 4.350 0.000 0.000 0.296 150 T C -2.198 172.326 174.700 -0.293 0.000 0.947 150 T CA -0.543 61.548 62.100 -0.014 0.000 1.141 150 T CB 0.157 69.050 68.868 0.042 0.000 0.891 150 T HN 0.551 nan 8.240 nan 0.000 0.533 151 P HA 0.235 nan 4.420 nan 0.000 0.272 151 P C -2.539 174.453 177.300 -0.514 0.000 1.230 151 P CA -1.616 60.717 63.100 -1.278 0.000 0.788 151 P CB -0.299 30.608 31.700 -1.323 0.000 0.949 152 P HA 0.255 nan 4.420 nan 0.000 0.274 152 P C -2.564 174.696 177.300 -0.068 0.000 1.231 152 P CA -1.669 61.353 63.100 -0.130 0.000 0.790 152 P CB -0.947 30.712 31.700 -0.068 0.000 0.951 153 P HA 0.103 nan 4.420 nan 0.000 0.266 153 P C 1.028 178.322 177.300 -0.011 0.000 1.195 153 P CA 1.260 64.361 63.100 0.001 0.000 0.768 153 P CB -0.098 31.598 31.700 -0.008 0.000 0.838 154 G N 0.924 109.722 108.800 -0.003 0.000 2.238 154 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 154 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 154 G C 0.389 175.278 174.900 -0.019 0.000 0.996 154 G CA -0.091 45.001 45.100 -0.013 0.000 0.632 154 G HN 0.609 nan 8.290 nan 0.000 0.503 155 T N 2.707 117.245 114.554 -0.026 0.000 2.926 155 T HA 0.539 4.890 4.350 0.000 0.000 0.307 155 T C 0.578 175.276 174.700 -0.004 0.000 1.059 155 T CA 0.291 62.350 62.100 -0.068 0.000 1.122 155 T CB 0.798 69.539 68.868 -0.211 0.000 0.972 155 T HN 0.450 nan 8.240 nan 0.000 0.545 156 R N 0.792 121.270 120.500 -0.037 0.000 2.854 156 R HA 0.696 5.036 4.340 0.000 0.000 0.271 156 R C -1.523 174.761 176.300 -0.026 0.000 0.994 156 R CA -0.921 55.174 56.100 -0.009 0.000 0.945 156 R CB 1.963 32.250 30.300 -0.021 0.000 1.194 156 R HN 0.342 nan 8.270 nan 0.000 0.476 157 V N 1.912 121.832 119.914 0.011 0.000 2.443 157 V HA 0.442 4.563 4.120 0.000 0.000 0.293 157 V C -0.148 175.979 176.094 0.055 0.000 1.021 157 V CA -0.801 61.517 62.300 0.029 0.000 0.848 157 V CB 1.599 33.485 31.823 0.104 0.000 0.998 157 V HN 0.607 nan 8.190 nan 0.000 0.424 158 R N 3.212 123.740 120.500 0.046 0.000 2.589 158 R HA 0.864 5.204 4.340 0.000 0.000 0.293 158 R C -0.638 175.703 176.300 0.068 0.000 0.963 158 R CA -0.360 55.768 56.100 0.047 0.000 0.905 158 R CB 1.884 32.193 30.300 0.015 0.000 1.144 158 R HN 0.817 nan 8.270 nan 0.000 0.459 159 A N 4.779 127.623 122.820 0.040 0.000 2.355 159 A HA 0.645 4.966 4.320 0.000 0.000 0.317 159 A C -1.099 176.445 177.584 -0.067 0.000 1.094 159 A CA -0.775 51.229 52.037 -0.054 0.000 0.764 159 A CB 1.595 20.440 19.000 -0.258 0.000 1.230 159 A HN 0.800 nan 8.150 nan 0.000 0.448 160 M N 2.287 121.833 119.600 -0.089 0.000 2.421 160 M HA 0.686 5.166 4.480 0.000 0.000 0.287 160 M C -1.285 174.944 176.300 -0.119 0.000 1.183 160 M CA -0.495 54.757 55.300 -0.081 0.000 0.916 160 M CB 2.055 34.626 32.600 -0.050 0.000 1.701 160 M HN 0.991 nan 8.290 nan 0.000 0.470 161 A N 4.717 127.462 122.820 -0.124 0.000 2.324 161 A HA 0.896 5.216 4.320 0.000 0.000 0.330 161 A C -0.941 176.525 177.584 -0.197 0.000 1.165 161 A CA -0.757 51.184 52.037 -0.161 0.000 0.813 161 A CB 0.730 19.648 19.000 -0.138 0.000 1.197 161 A HN 0.934 nan 8.150 nan 0.000 0.484 162 I N -2.105 118.338 120.570 -0.212 0.000 2.969 162 I HA 0.642 4.812 4.170 0.000 0.000 0.307 162 I C -1.390 174.584 176.117 -0.239 0.000 1.149 162 I CA -1.131 60.050 61.300 -0.198 0.000 1.008 162 I CB 1.586 39.540 38.000 -0.075 0.000 1.232 162 I HN 0.531 nan 8.210 nan 0.000 0.435 163 Y N 2.277 122.572 120.300 -0.009 0.000 2.359 163 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 163 Y C 1.451 177.360 175.900 0.015 0.000 1.143 163 Y CA 0.005 58.109 58.100 0.008 0.000 1.318 163 Y CB 1.097 39.587 38.460 0.051 0.000 1.234 163 Y HN 0.640 nan 8.280 nan 0.000 0.522 164 K N 1.512 122.012 120.400 0.166 0.000 2.116 164 K HA -0.067 4.254 4.320 0.000 0.000 0.203 164 K C -0.157 176.504 176.600 0.102 0.000 1.052 164 K CA 0.740 57.082 56.287 0.091 0.000 0.952 164 K CB 0.150 32.681 32.500 0.052 0.000 0.729 164 K HN 0.737 nan 8.250 nan 0.000 0.446 165 Q N 0.818 120.707 119.800 0.147 0.000 2.313 165 Q HA -0.007 4.333 4.340 0.000 0.000 0.266 165 Q C 1.111 177.148 176.000 0.061 0.000 0.989 165 Q CA -0.011 55.852 55.803 0.101 0.000 0.890 165 Q CB 1.542 30.367 28.738 0.144 0.000 1.200 165 Q HN 0.311 nan 8.270 nan 0.000 0.396 166 S N 2.229 117.935 115.700 0.009 0.000 2.374 166 S HA -0.288 4.182 4.470 0.000 0.000 0.227 166 S C 1.609 176.172 174.600 -0.060 0.000 1.037 166 S CA 1.647 59.840 58.200 -0.012 0.000 1.024 166 S CB -0.210 62.977 63.200 -0.021 0.000 0.861 166 S HN 0.796 nan 8.310 nan 0.000 0.456 167 Q N 0.576 120.278 119.800 -0.164 0.000 2.437 167 Q HA -0.111 4.229 4.340 0.000 0.000 0.210 167 Q C 0.806 176.573 176.000 -0.389 0.000 0.972 167 Q CA 1.320 56.943 55.803 -0.299 0.000 0.903 167 Q CB -0.631 27.854 28.738 -0.421 0.000 0.967 167 Q HN 0.794 nan 8.270 nan 0.000 0.486 168 H N -0.852 118.199 119.070 -0.032 0.000 2.986 168 H HA 0.283 4.840 4.556 0.000 0.000 0.267 168 H C 1.457 176.820 175.328 0.058 0.000 1.072 168 H CA -0.076 55.927 56.048 -0.076 0.000 1.202 168 H CB 0.326 29.939 29.762 -0.248 0.000 1.535 168 H HN 0.181 nan 8.280 nan 0.000 0.522 169 M N 1.396 121.097 119.600 0.169 0.000 2.267 169 M HA -0.145 4.335 4.480 0.000 0.000 0.263 169 M C 2.014 178.396 176.300 0.138 0.000 1.063 169 M CA 1.843 57.241 55.300 0.164 0.000 1.090 169 M CB 0.026 32.679 32.600 0.090 0.000 1.392 169 M HN 0.209 nan 8.290 nan 0.000 0.422 170 T N -2.761 111.857 114.554 0.106 0.000 3.088 170 T HA 0.011 4.361 4.350 0.000 0.000 0.259 170 T C 0.606 175.376 174.700 0.117 0.000 1.122 170 T CA 0.017 62.172 62.100 0.091 0.000 1.095 170 T CB -0.281 68.625 68.868 0.063 0.000 0.930 170 T HN 0.465 nan 8.240 nan 0.000 0.508 171 E N 1.499 121.799 120.200 0.166 0.000 2.259 171 E HA 0.329 4.679 4.350 0.000 0.000 0.281 171 E C -0.719 176.011 176.600 0.217 0.000 1.037 171 E CA -0.551 55.957 56.400 0.179 0.000 0.854 171 E CB 0.994 30.786 29.700 0.153 0.000 1.051 171 E HN 0.106 nan 8.360 nan 0.000 0.409 172 V N 5.067 125.043 119.914 0.103 0.000 2.585 172 V HA -0.021 4.099 4.120 0.000 0.000 0.296 172 V C 0.197 176.279 176.094 -0.019 0.000 1.035 172 V CA -0.235 62.057 62.300 -0.014 0.000 1.084 172 V CB 1.144 32.904 31.823 -0.105 0.000 0.953 172 V HN 0.471 nan 8.190 nan 0.000 0.483 173 V N 7.992 127.807 119.914 -0.164 0.000 2.455 173 V HA 0.426 4.546 4.120 0.000 0.000 0.273 173 V C 0.513 176.517 176.094 -0.150 0.000 1.045 173 V CA -0.080 62.073 62.300 -0.245 0.000 0.976 173 V CB 0.362 31.913 31.823 -0.453 0.000 0.993 173 V HN 1.048 nan 8.190 nan 0.000 0.475 174 R N 4.202 124.690 120.500 -0.021 0.000 2.795 174 R HA 0.624 4.964 4.340 0.000 0.000 0.268 174 R C -0.760 175.609 176.300 0.114 0.000 1.041 174 R CA -1.171 54.971 56.100 0.070 0.000 0.927 174 R CB 1.725 32.081 30.300 0.094 0.000 1.235 174 R HN 0.404 nan 8.270 nan 0.000 0.463 175 R N 0.216 120.804 120.500 0.147 0.000 2.679 175 R HA 0.176 4.516 4.340 0.000 0.000 0.269 175 R C 0.424 176.813 176.300 0.149 0.000 1.076 175 R CA 0.031 56.217 56.100 0.145 0.000 1.160 175 R CB 0.430 30.812 30.300 0.137 0.000 1.054 175 R HN 0.788 nan 8.270 nan 0.000 0.507 176 C N 0.699 120.108 119.300 0.182 0.000 2.500 176 C HA 0.325 4.785 4.460 0.000 0.000 0.367 176 C C -1.261 173.803 174.990 0.123 0.000 1.283 176 C CA -1.759 57.352 59.018 0.155 0.000 2.456 176 C CB 0.813 28.663 27.740 0.184 0.000 2.457 176 C HN 0.580 nan 8.230 nan 0.000 0.632 177 P HA -0.171 nan 4.420 nan 0.000 0.216 177 P C 1.473 178.812 177.300 0.065 0.000 1.153 177 P CA 2.127 65.270 63.100 0.071 0.000 0.858 177 P CB -0.272 31.465 31.700 0.061 0.000 0.789 178 H N -1.148 117.895 119.070 -0.044 0.000 2.321 178 H HA -0.138 4.418 4.556 0.000 0.000 0.300 178 H C 1.764 177.016 175.328 -0.126 0.000 1.087 178 H CA 1.952 57.927 56.048 -0.122 0.000 1.319 178 H CB -0.844 28.780 29.762 -0.229 0.000 1.379 178 H HN 0.266 nan 8.280 nan 0.000 0.501 179 H N -0.845 118.161 119.070 -0.106 0.000 2.495 179 H HA -0.006 4.551 4.556 0.000 0.000 0.287 179 H C 2.167 177.431 175.328 -0.108 0.000 1.033 179 H CA 0.812 56.761 56.048 -0.165 0.000 1.307 179 H CB 0.274 30.015 29.762 -0.035 0.000 1.401 179 H HN 0.588 nan 8.280 nan 0.000 0.555 180 E N 0.844 121.070 120.200 0.043 0.000 2.150 180 E HA -0.194 4.156 4.350 0.000 0.000 0.193 180 E C 2.112 178.699 176.600 -0.021 0.000 0.985 180 E CA 0.771 57.186 56.400 0.024 0.000 0.814 180 E CB 0.255 29.980 29.700 0.041 0.000 0.752 180 E HN 0.171 nan 8.360 nan 0.000 0.466 181 R N -0.384 120.082 120.500 -0.056 0.000 2.146 181 R HA 0.181 4.521 4.340 0.000 0.000 0.206 181 R C 0.128 176.371 176.300 -0.095 0.000 1.049 181 R CA 0.800 56.863 56.100 -0.062 0.000 1.029 181 R CB -0.141 30.137 30.300 -0.037 0.000 0.949 181 R HN 0.166 nan 8.270 nan 0.000 0.471 186 D N 2.659 123.027 120.400 -0.053 0.000 2.328 186 D HA 0.241 4.881 4.640 0.000 0.000 0.221 186 D C 1.492 177.766 176.300 -0.044 0.000 1.072 186 D CA 0.876 54.854 54.000 -0.037 0.000 0.850 186 D CB -0.246 40.541 40.800 -0.022 0.000 0.922 186 D HN 1.339 nan 8.370 nan 0.000 0.516 187 G N 0.238 109.000 108.800 -0.064 0.000 2.284 187 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 187 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 187 G C 0.800 175.651 174.900 -0.081 0.000 0.997 187 G CA 0.680 45.741 45.100 -0.064 0.000 0.621 187 G HN 0.368 nan 8.290 nan 0.000 0.534 188 L N 0.794 121.961 121.223 -0.093 0.000 2.388 188 L HA 0.702 5.042 4.340 0.000 0.000 0.209 188 L C 1.993 178.673 176.870 -0.317 0.000 1.061 188 L CA 1.178 55.961 54.840 -0.094 0.000 0.834 188 L CB -0.601 41.477 42.059 0.032 0.000 1.029 188 L HN 0.584 nan 8.230 nan 0.000 0.473 189 A N 0.446 122.967 122.820 -0.497 0.000 2.363 189 A HA 0.553 4.873 4.320 0.000 0.000 0.270 189 A C -2.210 174.960 177.584 -0.691 0.000 1.121 189 A CA -0.968 50.431 52.037 -1.064 0.000 0.800 189 A CB -0.474 18.071 19.000 -0.759 0.000 1.052 189 A HN 0.006 nan 8.150 nan 0.000 0.493 190 P HA 0.139 nan 4.420 nan 0.000 0.268 190 P C -1.791 175.330 177.300 -0.298 0.000 1.204 190 P CA -1.036 61.756 63.100 -0.513 0.000 0.768 190 P CB 0.408 31.661 31.700 -0.746 0.000 0.842 191 P HA -0.153 nan 4.420 nan 0.000 0.222 191 P C 0.967 178.264 177.300 -0.005 0.000 1.147 191 P CA 1.505 64.558 63.100 -0.078 0.000 0.790 191 P CB 0.227 31.893 31.700 -0.056 0.000 0.780 192 Q N -1.530 118.285 119.800 0.025 0.000 2.389 192 Q HA -0.022 4.318 4.340 0.000 0.000 0.204 192 Q C 0.694 176.821 176.000 0.211 0.000 0.944 192 Q CA 0.184 56.066 55.803 0.133 0.000 0.908 192 Q CB -0.183 28.667 28.738 0.188 0.000 1.002 192 Q HN 0.570 nan 8.270 nan 0.000 0.493 193 H N 0.662 119.684 119.070 -0.081 0.000 2.848 193 H HA -0.032 4.524 4.556 0.000 0.000 0.317 193 H C 0.944 176.304 175.328 0.053 0.000 1.046 193 H CA -0.544 55.507 56.048 0.005 0.000 1.470 193 H CB 1.420 31.144 29.762 -0.064 0.000 1.483 193 H HN 0.111 nan 8.280 nan 0.000 0.548 194 L N 5.136 126.446 121.223 0.146 0.000 2.056 194 L HA 0.028 4.368 4.340 0.000 0.000 0.207 194 L C 0.483 177.373 176.870 0.034 0.000 1.078 194 L CA 1.613 56.504 54.840 0.084 0.000 0.749 194 L CB 0.145 42.246 42.059 0.070 0.000 0.901 194 L HN 0.482 nan 8.230 nan 0.000 0.433 195 I N 1.254 121.835 120.570 0.019 0.000 2.336 195 I HA 0.295 4.465 4.170 0.000 0.000 0.292 195 I C 0.008 176.212 176.117 0.145 0.000 0.991 195 I CA -0.517 60.729 61.300 -0.091 0.000 1.227 195 I CB 1.001 38.884 38.000 -0.195 0.000 1.366 195 I HN 0.227 nan 8.210 nan 0.000 0.466 196 R N 4.932 125.511 120.500 0.132 0.000 2.854 196 R HA 0.810 5.150 4.340 0.000 0.000 0.271 196 R C -1.815 174.644 176.300 0.266 0.000 0.994 196 R CA -0.802 55.480 56.100 0.304 0.000 0.945 196 R CB 1.838 32.236 30.300 0.164 0.000 1.194 196 R HN 0.300 nan 8.270 nan 0.000 0.476 197 V N 1.419 121.491 119.914 0.262 0.000 2.472 197 V HA 0.261 4.381 4.120 0.000 0.000 0.290 197 V C -0.095 176.041 176.094 0.069 0.000 1.037 197 V CA -0.541 61.809 62.300 0.082 0.000 0.908 197 V CB 1.367 33.171 31.823 -0.032 0.000 0.985 197 V HN 0.836 nan 8.190 nan 0.000 0.454 198 E N 3.215 123.433 120.200 0.030 0.000 2.204 198 E HA 0.522 4.872 4.350 0.000 0.000 0.276 198 E C 0.797 177.413 176.600 0.026 0.000 0.974 198 E CA 0.196 56.625 56.400 0.050 0.000 0.815 198 E CB 1.391 31.137 29.700 0.077 0.000 1.119 198 E HN 0.989 nan 8.360 nan 0.000 0.393 199 G N 3.804 112.616 108.800 0.020 0.000 2.221 199 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 199 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 199 G C -0.292 174.579 174.900 -0.048 0.000 1.041 199 G CA 0.488 45.583 45.100 -0.007 0.000 0.807 199 G HN 0.542 nan 8.290 nan 0.000 0.502 200 N N -0.354 118.322 118.700 -0.041 0.000 2.594 200 N HA 0.308 5.048 4.740 0.000 0.000 0.280 200 N C 1.178 176.670 175.510 -0.029 0.000 1.156 200 N CA -0.694 52.321 53.050 -0.059 0.000 0.831 200 N CB 0.889 39.320 38.487 -0.094 0.000 1.379 200 N HN 0.026 nan 8.380 nan 0.000 0.536 201 L N 1.992 123.199 121.223 -0.026 0.000 2.549 201 L HA 0.053 4.393 4.340 0.000 0.000 0.229 201 L C 1.486 178.350 176.870 -0.011 0.000 1.158 201 L CA 0.695 55.529 54.840 -0.010 0.000 0.842 201 L CB 0.044 42.095 42.059 -0.014 0.000 0.952 201 L HN 0.262 nan 8.230 nan 0.000 0.452 202 R N 0.141 120.622 120.500 -0.031 0.000 2.317 202 R HA 0.230 4.570 4.340 0.000 0.000 0.208 202 R C 0.797 177.067 176.300 -0.049 0.000 0.914 202 R CA -0.070 56.008 56.100 -0.037 0.000 1.060 202 R CB 0.194 30.464 30.300 -0.050 0.000 1.015 202 R HN 0.162 nan 8.270 nan 0.000 0.498 203 A N 1.652 124.442 122.820 -0.050 0.000 2.511 203 A HA 0.024 4.344 4.320 0.000 0.000 0.242 203 A C -0.157 177.343 177.584 -0.140 0.000 1.069 203 A CA 0.183 52.145 52.037 -0.125 0.000 0.763 203 A CB 0.104 19.037 19.000 -0.112 0.000 1.001 203 A HN 0.313 nan 8.150 nan 0.000 0.498 204 E N 1.850 121.894 120.200 -0.260 0.000 2.210 204 E HA 0.546 4.896 4.350 0.000 0.000 0.266 204 E C -1.880 174.516 176.600 -0.340 0.000 0.883 204 E CA -0.473 55.828 56.400 -0.165 0.000 0.761 204 E CB 0.972 30.624 29.700 -0.079 0.000 1.156 204 E HN 0.618 nan 8.360 nan 0.000 0.412 205 Y N 2.884 123.172 120.300 -0.020 0.000 2.377 205 Y HA 0.456 5.006 4.550 0.000 0.000 0.339 205 Y C -0.372 175.544 175.900 0.028 0.000 1.011 205 Y CA -0.932 57.160 58.100 -0.014 0.000 1.093 205 Y CB 1.696 40.022 38.460 -0.225 0.000 1.201 205 Y HN 0.454 nan 8.280 nan 0.000 0.455 206 L N 3.367 124.749 121.223 0.265 0.000 2.365 206 L HA 0.592 4.932 4.340 0.000 0.000 0.273 206 L C -1.509 175.540 176.870 0.297 0.000 1.000 206 L CA -0.509 54.456 54.840 0.208 0.000 0.819 206 L CB 1.599 43.731 42.059 0.122 0.000 1.284 206 L HN 0.505 nan 8.230 nan 0.000 0.418 207 D N 3.452 123.996 120.400 0.239 0.000 2.441 207 D HA 0.198 4.838 4.640 0.000 0.000 0.231 207 D C -0.817 175.593 176.300 0.183 0.000 1.073 207 D CA -0.063 54.111 54.000 0.290 0.000 0.850 207 D CB 1.147 42.106 40.800 0.265 0.000 1.062 207 D HN 0.496 nan 8.370 nan 0.000 0.524 208 D N 1.640 122.123 120.400 0.138 0.000 2.450 208 D HA -0.052 4.588 4.640 0.000 0.000 0.247 208 D C 1.467 177.750 176.300 -0.028 0.000 1.162 208 D CA 0.001 54.019 54.000 0.029 0.000 0.879 208 D CB 0.950 41.734 40.800 -0.025 0.000 1.163 208 D HN 0.461 nan 8.370 nan 0.000 0.472 209 R N 3.129 123.606 120.500 -0.038 0.000 2.193 209 R HA -0.127 4.213 4.340 0.000 0.000 0.229 209 R C 0.699 176.848 176.300 -0.251 0.000 1.110 209 R CA 1.256 57.323 56.100 -0.054 0.000 0.988 209 R CB -0.159 30.135 30.300 -0.010 0.000 0.871 209 R HN 0.385 nan 8.270 nan 0.000 0.458 210 N N -0.037 118.458 118.700 -0.342 0.000 2.499 210 N HA -0.054 4.686 4.740 0.000 0.000 0.182 210 N C 1.262 176.286 175.510 -0.810 0.000 1.034 210 N CA 1.025 53.784 53.050 -0.485 0.000 0.882 210 N CB 0.534 38.877 38.487 -0.239 0.000 1.125 210 N HN 0.330 nan 8.380 nan 0.000 0.436 211 T N -2.391 111.826 114.554 -0.562 0.000 3.057 211 T HA 0.124 4.474 4.350 0.000 0.000 0.254 211 T C 0.343 174.864 174.700 -0.298 0.000 1.094 211 T CA 0.019 61.877 62.100 -0.404 0.000 1.088 211 T CB -0.275 68.504 68.868 -0.149 0.000 0.934 211 T HN 0.178 nan 8.240 nan 0.000 0.497 212 F N 0.110 120.076 119.950 0.026 0.000 2.825 212 F HA -0.186 4.341 4.527 0.000 0.000 0.358 212 F C 0.669 176.470 175.800 0.000 0.000 0.639 212 F CA -0.035 57.986 58.000 0.036 0.000 1.153 212 F CB -2.233 36.776 39.000 0.016 0.000 1.610 212 F HN 0.246 nan 8.300 nan 0.000 0.305 213 R N 0.415 120.963 120.500 0.080 0.000 2.582 213 R HA 0.416 4.756 4.340 0.000 0.000 0.271 213 R C 0.153 176.503 176.300 0.082 0.000 1.078 213 R CA -0.296 55.796 56.100 -0.014 0.000 1.127 213 R CB 0.435 30.718 30.300 -0.028 0.000 1.038 213 R HN 0.393 nan 8.270 nan 0.000 0.500 214 H N -0.283 118.721 119.070 -0.111 0.000 2.472 214 H HA 0.341 4.897 4.556 0.000 0.000 0.335 214 H C -0.090 175.138 175.328 -0.167 0.000 1.136 214 H CA -0.686 55.196 56.048 -0.276 0.000 1.264 214 H CB 1.679 30.948 29.762 -0.823 0.000 1.486 214 H HN 0.660 nan 8.280 nan 0.000 0.517 215 S N 1.330 117.097 115.700 0.113 0.000 2.588 215 S HA 0.456 4.926 4.470 0.000 0.000 0.269 215 S C -1.486 173.205 174.600 0.152 0.000 1.157 215 S CA -0.934 57.323 58.200 0.095 0.000 0.824 215 S CB 1.808 65.037 63.200 0.048 0.000 1.126 215 S HN 0.443 nan 8.310 nan 0.000 0.464 216 V N 1.101 121.034 119.914 0.031 0.000 2.656 216 V HA 0.903 5.023 4.120 0.000 0.000 0.307 216 V C -1.128 174.897 176.094 -0.116 0.000 1.051 216 V CA -0.458 61.724 62.300 -0.197 0.000 0.893 216 V CB 1.472 33.121 31.823 -0.290 0.000 0.999 216 V HN 1.232 nan 8.190 nan 0.000 0.426 217 V N 7.319 127.128 119.914 -0.176 0.000 2.789 217 V HA 0.890 5.011 4.120 0.000 0.000 0.311 217 V C -0.796 175.237 176.094 -0.102 0.000 1.073 217 V CA 0.217 62.469 62.300 -0.081 0.000 0.921 217 V CB 2.258 34.050 31.823 -0.051 0.000 1.009 217 V HN 1.320 nan 8.190 nan 0.000 0.426 218 V N 3.604 123.485 119.914 -0.055 0.000 3.102 218 V HA 0.811 4.931 4.120 0.000 0.000 0.312 218 V C -2.933 173.138 176.094 -0.039 0.000 1.135 218 V CA -2.759 59.501 62.300 -0.067 0.000 1.022 218 V CB 1.859 33.631 31.823 -0.085 0.000 1.056 218 V HN 0.732 nan 8.190 nan 0.000 0.436 219 P HA 0.233 nan 4.420 nan 0.000 0.275 219 P C -1.307 175.979 177.300 -0.023 0.000 1.227 219 P CA 0.131 63.214 63.100 -0.029 0.000 0.781 219 P CB 0.078 31.748 31.700 -0.050 0.000 0.906 220 Y N 2.658 122.900 120.300 -0.097 0.000 2.377 220 Y HA 0.167 4.718 4.550 0.000 0.000 0.330 220 Y C 0.185 176.021 175.900 -0.107 0.000 1.108 220 Y CA 0.282 58.318 58.100 -0.108 0.000 1.308 220 Y CB 0.530 38.911 38.460 -0.132 0.000 1.216 220 Y HN 0.378 nan 8.280 nan 0.000 0.518 221 E N 8.048 127.693 120.200 -0.925 0.000 2.199 221 E HA 0.350 4.700 4.350 0.000 0.000 0.269 221 E C -2.586 173.370 176.600 -1.074 0.000 0.899 221 E CA -2.372 53.595 56.400 -0.722 0.000 0.772 221 E CB 1.655 31.103 29.700 -0.420 0.000 1.155 221 E HN 0.501 nan 8.360 nan 0.000 0.408 222 P HA 0.096 nan 4.420 nan 0.000 0.272 222 P C -2.451 174.688 177.300 -0.268 0.000 1.230 222 P CA -1.045 61.846 63.100 -0.347 0.000 0.788 222 P CB -0.009 31.626 31.700 -0.109 0.000 0.949 223 P HA 0.112 nan 4.420 nan 0.000 0.272 223 P C -0.383 176.832 177.300 -0.141 0.000 1.230 223 P CA -0.026 62.969 63.100 -0.175 0.000 0.788 223 P CB 0.661 32.263 31.700 -0.164 0.000 0.949 224 E N -0.130 119.986 120.200 -0.141 0.000 2.390 224 E HA 0.154 4.504 4.350 0.000 0.000 0.261 224 E C -0.148 176.401 176.600 -0.084 0.000 1.076 224 E CA -0.754 55.582 56.400 -0.107 0.000 0.905 224 E CB 0.444 30.084 29.700 -0.101 0.000 0.984 224 E HN 0.157 nan 8.360 nan 0.000 0.427 225 V N 2.250 122.126 119.914 -0.063 0.000 2.752 225 V HA -0.020 4.100 4.120 0.000 0.000 0.306 225 V C 1.485 177.553 176.094 -0.043 0.000 1.099 225 V CA 1.894 64.167 62.300 -0.045 0.000 1.240 225 V CB 0.135 31.937 31.823 -0.034 0.000 0.887 225 V HN 1.099 nan 8.190 nan 0.000 0.499 226 G N 3.407 112.187 108.800 -0.033 0.000 2.199 226 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 226 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 226 G C 0.345 175.220 174.900 -0.040 0.000 0.982 226 G CA 0.350 45.435 45.100 -0.026 0.000 0.632 226 G HN 1.136 nan 8.290 nan 0.000 0.529 227 S N -0.839 114.815 115.700 -0.076 0.000 2.578 227 S HA 0.635 5.105 4.470 0.000 0.000 0.301 227 S C 0.173 174.672 174.600 -0.168 0.000 1.091 227 S CA 0.248 58.365 58.200 -0.138 0.000 1.032 227 S CB 1.857 64.949 63.200 -0.180 0.000 1.064 227 S HN 0.146 nan 8.310 nan 0.000 0.508 228 D N 0.472 120.699 120.400 -0.290 0.000 2.431 228 D HA 0.269 4.909 4.640 0.000 0.000 0.213 228 D C -0.103 175.886 176.300 -0.519 0.000 1.130 228 D CA 0.081 53.928 54.000 -0.256 0.000 0.834 228 D CB 0.370 41.169 40.800 -0.001 0.000 0.985 228 D HN 0.655 nan 8.370 nan 0.000 0.504 229 C N -2.007 116.844 119.300 -0.749 0.000 2.994 229 C HA 0.836 5.296 4.460 0.000 0.000 0.304 229 C C -0.250 174.478 174.990 -0.437 0.000 1.273 229 C CA -0.680 57.870 59.018 -0.780 0.000 1.537 229 C CB 1.547 28.309 27.740 -1.629 0.000 2.001 229 C HN -0.034 nan 8.230 nan 0.000 0.471 230 T N 1.951 116.328 114.554 -0.295 0.000 2.829 230 T HA 0.667 5.017 4.350 0.000 0.000 0.280 230 T C -0.265 174.313 174.700 -0.204 0.000 0.999 230 T CA -0.037 61.919 62.100 -0.240 0.000 0.983 230 T CB 1.672 70.399 68.868 -0.234 0.000 0.968 230 T HN 0.880 nan 8.240 nan 0.000 0.446 231 T N 3.299 117.724 114.554 -0.215 0.000 2.823 231 T HA 0.633 4.983 4.350 0.000 0.000 0.279 231 T C -0.189 174.365 174.700 -0.243 0.000 0.998 231 T CA -0.473 61.517 62.100 -0.185 0.000 0.994 231 T CB 0.543 69.315 68.868 -0.160 0.000 0.960 231 T HN 0.391 nan 8.240 nan 0.000 0.448 232 I N 2.811 123.262 120.570 -0.198 0.000 2.474 232 I HA 0.329 4.499 4.170 0.000 0.000 0.294 232 I C -0.483 175.480 176.117 -0.256 0.000 1.005 232 I CA -1.036 60.065 61.300 -0.330 0.000 1.113 232 I CB 1.531 39.282 38.000 -0.416 0.000 1.289 232 I HN 0.521 nan 8.210 nan 0.000 0.436 233 H N 5.579 124.450 119.070 -0.331 0.000 2.556 233 H HA 0.396 4.952 4.556 0.000 0.000 0.310 233 H C -1.092 174.070 175.328 -0.276 0.000 1.057 233 H CA -0.432 55.494 56.048 -0.203 0.000 1.264 233 H CB 0.477 30.178 29.762 -0.103 0.000 1.404 233 H HN 0.286 nan 8.280 nan 0.000 0.462 234 Y N 1.375 121.769 120.300 0.157 0.000 2.496 234 Y HA 0.313 4.863 4.550 0.000 0.000 0.331 234 Y C 0.594 176.499 175.900 0.009 0.000 1.140 234 Y CA -0.611 57.515 58.100 0.044 0.000 1.166 234 Y CB 1.397 39.861 38.460 0.008 0.000 1.249 234 Y HN 0.528 nan 8.280 nan 0.000 0.479 235 N N 0.512 119.269 118.700 0.096 0.000 2.249 235 N HA 0.359 5.099 4.740 0.000 0.000 0.296 235 N C -2.040 173.397 175.510 -0.122 0.000 1.051 235 N CA -0.799 52.279 53.050 0.046 0.000 0.815 235 N CB 1.644 40.155 38.487 0.041 0.000 1.487 235 N HN 0.415 nan 8.380 nan 0.000 0.475 236 Y N 1.691 122.023 120.300 0.053 0.000 2.331 236 Y HA 0.283 4.833 4.550 0.000 0.000 0.338 236 Y C 0.776 176.619 175.900 -0.095 0.000 0.992 236 Y CA -0.743 57.357 58.100 -0.001 0.000 1.121 236 Y CB 1.251 39.708 38.460 -0.004 0.000 1.184 236 Y HN 0.439 nan 8.280 nan 0.000 0.469 237 M N 1.890 121.488 119.600 -0.002 0.000 2.453 237 M HA 0.197 4.677 4.480 0.000 0.000 0.239 237 M C -0.546 175.560 176.300 -0.323 0.000 1.151 237 M CA 0.248 55.464 55.300 -0.140 0.000 0.989 237 M CB -0.590 31.967 32.600 -0.072 0.000 1.548 237 M HN 0.509 nan 8.290 nan 0.000 0.479 238 C N -0.327 118.823 119.300 -0.249 0.000 2.888 238 C HA 0.581 5.041 4.460 0.000 0.000 0.308 238 C C -0.537 174.363 174.990 -0.150 0.000 1.213 238 C CA -0.879 57.991 59.018 -0.246 0.000 1.461 238 C CB 1.630 29.391 27.740 0.035 0.000 1.934 238 C HN 0.401 nan 8.230 nan 0.000 0.474 239 Y N 1.287 121.596 120.300 0.014 0.000 2.301 239 Y HA 0.190 4.740 4.550 0.000 0.000 0.328 239 Y C 1.735 177.667 175.900 0.053 0.000 1.242 239 Y CA 0.364 58.491 58.100 0.045 0.000 1.323 239 Y CB 0.933 39.445 38.460 0.086 0.000 1.266 239 Y HN 0.730 nan 8.280 nan 0.000 0.527 240 S N 0.140 115.973 115.700 0.221 0.000 2.419 240 S HA -0.175 4.295 4.470 0.000 0.000 0.233 240 S C 1.843 176.517 174.600 0.123 0.000 1.016 240 S CA 1.534 59.807 58.200 0.121 0.000 0.974 240 S CB -0.382 62.853 63.200 0.060 0.000 0.786 240 S HN 0.767 nan 8.310 nan 0.000 0.492 241 S N -0.335 115.448 115.700 0.139 0.000 2.603 241 S HA 0.096 4.566 4.470 0.000 0.000 0.220 241 S C 0.634 175.302 174.600 0.114 0.000 0.967 241 S CA -0.350 57.902 58.200 0.087 0.000 0.920 241 S CB -0.812 62.402 63.200 0.023 0.000 0.773 241 S HN 0.382 nan 8.310 nan 0.000 0.529 242 C N 2.654 122.070 119.300 0.192 0.000 2.601 242 C HA 0.137 4.598 4.460 0.000 0.000 0.405 242 C C 1.974 177.036 174.990 0.120 0.000 1.441 242 C CA -0.066 59.072 59.018 0.199 0.000 1.555 242 C CB -1.388 26.526 27.740 0.290 0.000 2.450 242 C HN 0.715 nan 8.230 nan 0.000 0.614 243 M N 3.344 122.993 119.600 0.081 0.000 2.159 243 M HA -0.062 4.418 4.480 0.000 0.000 0.263 243 M C 2.026 178.354 176.300 0.047 0.000 1.063 243 M CA 2.255 57.582 55.300 0.045 0.000 1.110 243 M CB -0.274 32.340 32.600 0.023 0.000 1.374 243 M HN 0.920 nan 8.290 nan 0.000 0.411 244 G N -0.972 107.869 108.800 0.068 0.000 2.848 244 G HA2 -0.003 3.958 3.960 0.000 0.000 0.208 244 G HA3 -0.003 3.958 3.960 0.000 0.000 0.208 244 G C 0.848 175.800 174.900 0.087 0.000 1.152 244 G CA 0.760 45.901 45.100 0.069 0.000 0.789 244 G HN 0.606 nan 8.290 nan 0.000 0.531 245 S N -0.902 114.861 115.700 0.106 0.000 3.962 245 S HA 0.211 4.681 4.470 0.000 0.000 0.175 245 S C 1.722 176.408 174.600 0.144 0.000 1.091 245 S CA 0.129 58.407 58.200 0.131 0.000 1.174 245 S CB -0.034 63.261 63.200 0.160 0.000 1.845 245 S HN -0.039 nan 8.310 nan 0.000 0.835 246 M N 2.086 121.797 119.600 0.186 0.000 2.213 246 M HA 0.225 4.705 4.480 0.000 0.000 0.263 246 M C 0.603 176.944 176.300 0.069 0.000 1.062 246 M CA 1.136 56.571 55.300 0.225 0.000 1.105 246 M CB -0.932 31.804 32.600 0.228 0.000 1.385 246 M HN 0.656 nan 8.290 nan 0.000 0.417 247 N N 1.549 120.282 118.700 0.055 0.000 2.705 247 N HA -0.246 4.494 4.740 0.000 0.000 0.255 247 N C -0.514 174.988 175.510 -0.013 0.000 1.008 247 N CA 1.115 54.170 53.050 0.008 0.000 0.742 247 N CB -0.608 37.858 38.487 -0.035 0.000 0.906 247 N HN 0.539 nan 8.380 nan 0.000 0.541 248 R N -3.106 117.407 120.500 0.021 0.000 3.922 248 R HA -0.254 4.086 4.340 0.000 0.000 0.447 248 R C -0.438 175.866 176.300 0.007 0.000 1.035 248 R CA 1.473 57.582 56.100 0.015 0.000 1.289 248 R CB -1.410 28.893 30.300 0.004 0.000 1.906 248 R HN 0.511 nan 8.270 nan 0.000 0.540 249 R N 2.277 122.773 120.500 -0.007 0.000 2.298 249 R HA 0.214 4.554 4.340 0.000 0.000 0.310 249 R C -1.989 174.382 176.300 0.118 0.000 1.068 249 R CA -1.525 54.573 56.100 -0.004 0.000 0.957 249 R CB 0.503 30.663 30.300 -0.233 0.000 1.003 249 R HN -0.025 nan 8.270 nan 0.000 0.454 250 P HA 0.059 nan 4.420 nan 0.000 0.271 250 P C -0.465 176.884 177.300 0.082 0.000 1.218 250 P CA 0.065 63.199 63.100 0.055 0.000 0.780 250 P CB 0.694 32.406 31.700 0.020 0.000 0.901 251 I N -0.624 119.927 120.570 -0.031 0.000 2.957 251 I HA 0.632 4.802 4.170 0.000 0.000 0.310 251 I C -0.909 175.120 176.117 -0.146 0.000 1.063 251 I CA -1.611 59.620 61.300 -0.116 0.000 1.033 251 I CB 1.947 39.813 38.000 -0.224 0.000 1.230 251 I HN 0.094 nan 8.210 nan 0.000 0.447 252 L N 1.928 123.048 121.223 -0.173 0.000 2.362 252 L HA 0.581 4.921 4.340 0.000 0.000 0.271 252 L C -0.492 176.197 176.870 -0.302 0.000 1.002 252 L CA -0.588 54.122 54.840 -0.216 0.000 0.818 252 L CB 2.254 44.231 42.059 -0.137 0.000 1.298 252 L HN 0.647 nan 8.230 nan 0.000 0.420 253 T N 3.262 117.489 114.554 -0.545 0.000 2.794 253 T HA 0.610 4.960 4.350 0.000 0.000 0.280 253 T C -0.201 174.217 174.700 -0.470 0.000 0.987 253 T CA -0.217 61.542 62.100 -0.568 0.000 0.993 253 T CB 1.060 69.406 68.868 -0.870 0.000 0.939 253 T HN 0.261 nan 8.240 nan 0.000 0.449 254 I N 4.399 124.838 120.570 -0.219 0.000 2.362 254 I HA 0.396 4.566 4.170 0.000 0.000 0.289 254 I C -0.537 175.587 176.117 0.012 0.000 0.994 254 I CA -0.874 60.387 61.300 -0.065 0.000 1.158 254 I CB 1.297 39.281 38.000 -0.028 0.000 1.315 254 I HN 0.333 nan 8.210 nan 0.000 0.451 255 I N 5.719 126.375 120.570 0.144 0.000 2.339 255 I HA 0.347 4.517 4.170 0.000 0.000 0.290 255 I C 0.335 176.615 176.117 0.273 0.000 0.994 255 I CA -0.300 61.140 61.300 0.234 0.000 1.191 255 I CB 1.434 39.677 38.000 0.406 0.000 1.343 255 I HN 0.549 nan 8.210 nan 0.000 0.458 256 T N 4.150 118.787 114.554 0.139 0.000 2.887 256 T HA 0.708 5.058 4.350 0.000 0.000 0.288 256 T C -0.633 173.991 174.700 -0.127 0.000 1.021 256 T CA -0.790 61.340 62.100 0.050 0.000 1.000 256 T CB 2.323 71.218 68.868 0.046 0.000 1.034 256 T HN 0.189 nan 8.240 nan 0.000 0.467 257 L N 2.569 123.598 121.223 -0.323 0.000 2.295 257 L HA 0.581 4.921 4.340 0.000 0.000 0.285 257 L C 0.049 176.805 176.870 -0.190 0.000 1.035 257 L CA -0.132 54.464 54.840 -0.407 0.000 0.806 257 L CB 1.122 42.738 42.059 -0.738 0.000 1.214 257 L HN 0.955 nan 8.230 nan 0.000 0.426 258 E N 1.282 121.400 120.200 -0.136 0.000 2.393 258 E HA 0.517 4.867 4.350 0.000 0.000 0.273 258 E C -1.522 175.036 176.600 -0.070 0.000 0.918 258 E CA -1.004 55.354 56.400 -0.069 0.000 0.773 258 E CB 1.756 31.433 29.700 -0.038 0.000 1.275 258 E HN 0.491 nan 8.360 nan 0.000 0.451 259 D N 0.594 120.971 120.400 -0.039 0.000 2.433 259 D HA -0.014 4.626 4.640 0.000 0.000 0.255 259 D C 1.085 177.368 176.300 -0.028 0.000 1.226 259 D CA -0.103 53.875 54.000 -0.036 0.000 1.015 259 D CB 0.723 41.516 40.800 -0.012 0.000 1.091 259 D HN 0.447 nan 8.370 nan 0.000 0.527 260 S N -1.051 114.635 115.700 -0.023 0.000 2.465 260 S HA -0.147 4.323 4.470 0.000 0.000 0.241 260 S C 1.465 176.057 174.600 -0.013 0.000 1.000 260 S CA 0.826 59.015 58.200 -0.018 0.000 0.964 260 S CB -0.539 62.652 63.200 -0.015 0.000 0.763 260 S HN 0.374 nan 8.310 nan 0.000 0.512 261 S N 0.185 115.879 115.700 -0.011 0.000 2.556 261 S HA 0.485 4.955 4.470 0.000 0.000 0.216 261 S C 1.394 175.989 174.600 -0.008 0.000 0.970 261 S CA 0.277 58.472 58.200 -0.008 0.000 0.912 261 S CB 0.255 63.452 63.200 -0.005 0.000 0.790 261 S HN 1.032 nan 8.310 nan 0.000 0.504 262 G N 2.180 110.973 108.800 -0.011 0.000 2.175 262 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 262 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 262 G C -0.235 174.660 174.900 -0.008 0.000 0.982 262 G CA -0.545 44.548 45.100 -0.011 0.000 0.641 262 G HN 0.443 nan 8.290 nan 0.000 0.527 263 N N 0.372 119.070 118.700 -0.003 0.000 2.518 263 N HA 0.358 5.098 4.740 0.000 0.000 0.266 263 N C 0.343 175.863 175.510 0.017 0.000 1.196 263 N CA -0.320 52.733 53.050 0.005 0.000 0.947 263 N CB 1.617 40.111 38.487 0.011 0.000 1.098 263 N HN 0.350 nan 8.380 nan 0.000 0.450 264 L N 2.430 123.670 121.223 0.029 0.000 2.455 264 L HA 0.047 4.387 4.340 0.000 0.000 0.272 264 L C 0.652 177.615 176.870 0.155 0.000 1.174 264 L CA 0.645 55.527 54.840 0.070 0.000 0.869 264 L CB 0.146 42.236 42.059 0.051 0.000 1.130 264 L HN 0.562 nan 8.230 nan 0.000 0.474 265 L N 4.480 125.784 121.223 0.134 0.000 2.840 265 L HA 0.523 4.863 4.340 0.000 0.000 0.249 265 L C 0.747 177.647 176.870 0.050 0.000 1.119 265 L CA 0.244 55.161 54.840 0.128 0.000 0.930 265 L CB 0.362 42.433 42.059 0.020 0.000 1.295 265 L HN 0.806 nan 8.230 nan 0.000 0.534 266 G N 0.265 109.112 108.800 0.078 0.000 2.519 266 G HA2 0.518 4.478 3.960 0.000 0.000 0.292 266 G HA3 0.518 4.478 3.960 0.000 0.000 0.292 266 G C -1.951 173.107 174.900 0.264 0.000 1.507 266 G CA -0.515 44.637 45.100 0.087 0.000 0.806 266 G HN -0.092 nan 8.290 nan 0.000 0.523 267 R N 0.554 121.357 120.500 0.504 0.000 2.561 267 R HA 0.573 4.913 4.340 0.000 0.000 0.266 267 R C -2.374 174.174 176.300 0.413 0.000 1.091 267 R CA -0.615 55.758 56.100 0.455 0.000 0.927 267 R CB 2.508 32.993 30.300 0.307 0.000 1.240 267 R HN 0.614 nan 8.270 nan 0.000 0.449 268 D N 0.444 121.064 120.400 0.367 0.000 2.596 268 D HA 0.559 5.199 4.640 0.000 0.000 0.262 268 D C -1.637 174.801 176.300 0.231 0.000 1.210 268 D CA 0.053 54.181 54.000 0.214 0.000 0.873 268 D CB 2.418 43.243 40.800 0.041 0.000 1.408 268 D HN 0.590 nan 8.370 nan 0.000 0.441 269 S N -0.458 115.383 115.700 0.235 0.000 2.615 269 S HA 0.864 5.334 4.470 0.000 0.000 0.269 269 S C -1.420 173.379 174.600 0.332 0.000 1.161 269 S CA -0.939 57.371 58.200 0.182 0.000 0.817 269 S CB 1.401 64.635 63.200 0.056 0.000 1.131 269 S HN 0.619 nan 8.310 nan 0.000 0.467 270 F N -1.404 118.617 119.950 0.119 0.000 2.678 270 F HA 0.758 5.285 4.527 0.000 0.000 0.308 270 F C -0.756 175.056 175.800 0.021 0.000 1.118 270 F CA -0.975 57.087 58.000 0.102 0.000 0.959 270 F CB 0.982 40.074 39.000 0.152 0.000 1.305 270 F HN 0.856 nan 8.300 nan 0.000 0.443 271 E N 1.327 121.596 120.200 0.115 0.000 2.349 271 E HA 0.650 5.000 4.350 0.000 0.000 0.265 271 E C -1.539 175.037 176.600 -0.040 0.000 1.064 271 E CA -0.689 55.683 56.400 -0.047 0.000 0.886 271 E CB 1.595 31.254 29.700 -0.068 0.000 1.036 271 E HN 0.611 nan 8.360 nan 0.000 0.413 272 V N 3.663 123.469 119.914 -0.181 0.000 2.709 272 V HA 0.435 4.555 4.120 0.000 0.000 0.308 272 V C -0.516 175.381 176.094 -0.327 0.000 1.062 272 V CA -0.819 61.326 62.300 -0.258 0.000 0.901 272 V CB 1.788 33.364 31.823 -0.411 0.000 1.003 272 V HN 0.681 nan 8.190 nan 0.000 0.425 273 R N 3.081 123.341 120.500 -0.401 0.000 2.435 273 R HA 0.701 5.041 4.340 0.000 0.000 0.308 273 R C -1.782 174.419 176.300 -0.164 0.000 0.975 273 R CA -0.380 55.541 56.100 -0.299 0.000 0.867 273 R CB 1.842 31.885 30.300 -0.429 0.000 1.171 273 R HN 0.563 nan 8.270 nan 0.000 0.470 274 V N 5.373 125.242 119.914 -0.074 0.000 2.383 274 V HA 0.393 4.513 4.120 0.000 0.000 0.275 274 V C 0.228 176.471 176.094 0.249 0.000 1.036 274 V CA -0.432 61.891 62.300 0.039 0.000 0.889 274 V CB 0.512 32.334 31.823 -0.003 0.000 0.985 274 V HN 0.984 nan 8.190 nan 0.000 0.459 275 C N 2.500 121.980 119.300 0.300 0.000 3.318 275 C HA 0.862 5.322 4.460 0.000 0.000 0.322 275 C C 1.316 176.484 174.990 0.296 0.000 1.398 275 C CA -0.227 58.962 59.018 0.286 0.000 1.339 275 C CB 1.312 29.155 27.740 0.171 0.000 1.668 275 C HN 0.873 nan 8.230 nan 0.000 0.462 276 A N -0.689 122.206 122.820 0.126 0.000 1.968 276 A HA 0.160 4.480 4.320 0.000 0.000 0.217 276 A C 0.965 178.611 177.584 0.104 0.000 1.169 276 A CA 1.575 53.687 52.037 0.124 0.000 0.638 276 A CB -0.596 18.396 19.000 -0.013 0.000 0.812 276 A HN 1.131 nan 8.150 nan 0.000 0.446 277 C N 0.365 119.712 119.300 0.078 0.000 3.169 277 C HA 0.352 4.812 4.460 0.000 0.000 0.232 277 C C -1.350 173.676 174.990 0.060 0.000 1.316 277 C CA -0.874 58.178 59.018 0.056 0.000 1.545 277 C CB 0.512 28.266 27.740 0.024 0.000 1.785 277 C HN 0.463 nan 8.230 nan 0.000 0.454 278 P HA -0.131 nan 4.420 nan 0.000 0.216 278 P C 1.635 178.892 177.300 -0.071 0.000 1.150 278 P CA 2.056 65.219 63.100 0.105 0.000 0.837 278 P CB 0.269 32.071 31.700 0.170 0.000 0.786 279 G N 0.551 109.319 108.800 -0.053 0.000 2.421 279 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 279 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 279 G C 1.926 176.740 174.900 -0.144 0.000 1.171 279 G CA 0.849 45.887 45.100 -0.103 0.000 0.775 279 G HN 0.270 nan 8.290 nan 0.000 0.543 280 R N 0.292 120.738 120.500 -0.090 0.000 2.075 280 R HA -0.078 4.262 4.340 0.000 0.000 0.232 280 R C 1.990 178.220 176.300 -0.118 0.000 1.126 280 R CA 1.757 57.807 56.100 -0.083 0.000 0.963 280 R CB -0.323 29.953 30.300 -0.039 0.000 0.858 280 R HN 0.182 nan 8.270 nan 0.000 0.435 281 D N -0.038 120.295 120.400 -0.112 0.000 2.144 281 D HA -0.162 4.478 4.640 0.000 0.000 0.199 281 D C 1.908 177.983 176.300 -0.374 0.000 0.984 281 D CA 0.999 54.943 54.000 -0.093 0.000 0.834 281 D CB -0.179 40.694 40.800 0.123 0.000 0.955 281 D HN 0.285 nan 8.370 nan 0.000 0.465 282 R N 0.658 120.656 120.500 -0.837 0.000 2.066 282 R HA -0.026 4.314 4.340 0.000 0.000 0.232 282 R C 2.268 178.281 176.300 -0.479 0.000 1.131 282 R CA 0.876 56.258 56.100 -1.197 0.000 0.955 282 R CB 0.013 29.582 30.300 -1.219 0.000 0.851 282 R HN 0.007 nan 8.270 nan 0.000 0.432 283 R N -0.314 120.001 120.500 -0.308 0.000 2.091 283 R HA -0.104 4.236 4.340 0.000 0.000 0.238 283 R C 1.816 178.040 176.300 -0.125 0.000 1.136 283 R CA 2.129 58.125 56.100 -0.174 0.000 0.959 283 R CB -0.247 29.979 30.300 -0.124 0.000 0.856 283 R HN 0.264 nan 8.270 nan 0.000 0.437 284 T N 0.553 115.039 114.554 -0.115 0.000 2.777 284 T HA -0.100 4.250 4.350 0.000 0.000 0.266 284 T C 1.356 176.032 174.700 -0.041 0.000 1.040 284 T CA 1.391 63.454 62.100 -0.062 0.000 1.141 284 T CB -0.068 68.777 68.868 -0.039 0.000 0.868 284 T HN 0.422 nan 8.240 nan 0.000 0.444 285 E N 0.724 120.899 120.200 -0.042 0.000 2.208 285 E HA -0.084 4.266 4.350 0.000 0.000 0.193 285 E C 2.100 178.698 176.600 -0.003 0.000 0.988 285 E CA 0.737 57.148 56.400 0.018 0.000 0.828 285 E CB 0.004 29.783 29.700 0.131 0.000 0.763 285 E HN 0.605 nan 8.360 nan 0.000 0.478 286 E N 0.738 120.910 120.200 -0.048 0.000 2.299 286 E HA -0.135 4.215 4.350 0.000 0.000 0.193 286 E C 1.955 178.533 176.600 -0.036 0.000 0.998 286 E CA 0.387 56.761 56.400 -0.044 0.000 0.851 286 E CB 0.075 29.731 29.700 -0.074 0.000 0.795 286 E HN 0.333 nan 8.360 nan 0.000 0.492 287 E N 1.665 121.843 120.200 -0.038 0.000 2.118 287 E HA -0.253 4.097 4.350 0.000 0.000 0.195 287 E C 1.367 177.956 176.600 -0.018 0.000 0.992 287 E CA 1.357 57.739 56.400 -0.029 0.000 0.804 287 E CB -0.140 29.543 29.700 -0.029 0.000 0.741 287 E HN 0.088 nan 8.360 nan 0.000 0.458 288 N N 0.786 119.479 118.700 -0.012 0.000 2.149 288 N HA -0.037 4.704 4.740 0.000 0.000 0.188 288 N C 0.739 176.245 175.510 -0.006 0.000 1.019 288 N CA 0.860 53.907 53.050 -0.006 0.000 0.857 288 N CB -0.230 38.259 38.487 0.002 0.000 0.997 288 N HN 0.161 nan 8.380 nan 0.000 0.426 289 L N 0.000 121.218 121.223 -0.009 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 289 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502