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 3bbo_1_S DATA FIRST_RESID 1 DATA SEQUENCE MTRVKRGYIA RRRRKKIRFF ASSFRGAHSR LTRTIAQQKI RALVSAHRDR DATA SEQUENCE DRQKRDFRRL WITRINAAIR ERGVYYNYSK FIHDLYKRQL LLNRKILAQI DATA SEQUENCE AILNPNCIYM IYNEIIKKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 T N 4.045 118.600 114.554 0.003 0.000 2.761 2 T HA 0.116 4.466 4.350 -0.000 0.000 0.262 2 T C 0.909 175.612 174.700 0.004 0.000 0.968 2 T CA 0.166 62.268 62.100 0.004 0.000 1.235 2 T CB -0.605 68.265 68.868 0.004 0.000 0.925 2 T HN 0.757 nan 8.240 nan 0.000 0.545 3 R N 1.784 122.287 120.500 0.004 0.000 3.073 3 R HA 0.168 4.507 4.340 -0.000 0.000 0.290 3 R C 1.209 177.513 176.300 0.007 0.000 1.130 3 R CA -0.726 55.377 56.100 0.005 0.000 1.186 3 R CB -0.086 30.216 30.300 0.004 0.000 1.166 3 R HN 0.284 nan 8.270 nan 0.000 0.563 4 V N 0.884 120.803 119.914 0.007 0.000 3.611 4 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 4 V C -0.531 175.572 176.094 0.014 0.000 1.247 4 V CA 0.268 62.574 62.300 0.010 0.000 1.198 4 V CB -1.531 30.297 31.823 0.009 0.000 0.977 4 V HN 0.719 nan 8.190 nan 0.000 0.445 5 K N 0.369 120.778 120.400 0.014 0.000 6.536 5 K HA -0.200 4.119 4.320 -0.000 0.000 0.703 5 K C 0.999 177.613 176.600 0.024 0.000 1.892 5 K CA 0.736 57.034 56.287 0.019 0.000 1.651 5 K CB -0.883 31.630 32.500 0.021 0.000 1.852 5 K HN 0.564 nan 8.250 nan 0.000 0.324 6 R N 1.317 121.829 120.500 0.019 0.000 2.080 6 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 6 R C 1.901 178.223 176.300 0.037 0.000 1.137 6 R CA 1.701 57.811 56.100 0.018 0.000 0.943 6 R CB -0.277 30.027 30.300 0.008 0.000 0.846 6 R HN 0.916 nan 8.270 nan 0.000 0.431 7 G N 0.718 109.546 108.800 0.047 0.000 2.692 7 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.339 7 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.339 7 G C 0.709 175.683 174.900 0.123 0.000 1.226 7 G CA 1.036 46.185 45.100 0.081 0.000 0.979 7 G HN 0.495 nan 8.290 nan 0.000 0.549 8 Y N 1.820 122.124 120.300 0.006 0.000 2.439 8 Y HA 0.118 4.668 4.550 -0.000 0.000 0.292 8 Y C 2.895 178.797 175.900 0.004 0.000 1.130 8 Y CA 1.339 59.443 58.100 0.007 0.000 1.254 8 Y CB -0.084 38.380 38.460 0.006 0.000 1.000 8 Y HN 0.353 nan 8.280 nan 0.000 0.554 9 I N 0.228 120.785 120.570 -0.022 0.000 2.127 9 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 9 I C 2.465 178.503 176.117 -0.133 0.000 1.075 9 I CA 1.701 62.943 61.300 -0.097 0.000 1.334 9 I CB -1.877 36.108 38.000 -0.025 0.000 1.040 9 I HN 0.271 nan 8.210 nan 0.000 0.405 10 A N 0.016 122.792 122.820 -0.074 0.000 2.209 10 A HA -0.115 4.205 4.320 -0.000 0.000 0.212 10 A C 2.314 179.850 177.584 -0.079 0.000 1.158 10 A CA 0.619 52.618 52.037 -0.063 0.000 0.742 10 A CB -0.443 18.541 19.000 -0.027 0.000 0.790 10 A HN 0.212 nan 8.150 nan 0.000 0.472 11 R N 0.328 120.750 120.500 -0.129 0.000 2.127 11 R HA 0.091 4.431 4.340 -0.000 0.000 0.217 11 R C 1.745 177.921 176.300 -0.206 0.000 1.074 11 R CA 0.891 56.918 56.100 -0.122 0.000 0.991 11 R CB -0.288 29.978 30.300 -0.056 0.000 0.895 11 R HN 0.574 nan 8.270 nan 0.000 0.450 12 R N -0.316 119.963 120.500 -0.368 0.000 2.240 12 R HA 0.103 4.442 4.340 -0.000 0.000 0.203 12 R C 1.960 178.155 176.300 -0.175 0.000 1.011 12 R CA 0.467 56.371 56.100 -0.327 0.000 1.007 12 R CB 0.034 30.072 30.300 -0.436 0.000 0.911 12 R HN 0.092 nan 8.270 nan 0.000 0.468 13 R N 0.117 120.537 120.500 -0.134 0.000 2.276 13 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 13 R C 1.738 178.011 176.300 -0.045 0.000 1.017 13 R CA 0.710 56.762 56.100 -0.081 0.000 1.010 13 R CB 0.153 30.413 30.300 -0.067 0.000 0.900 13 R HN 0.164 nan 8.270 nan 0.000 0.469 14 R N 0.080 120.561 120.500 -0.031 0.000 2.194 14 R HA 0.039 4.379 4.340 -0.000 0.000 0.194 14 R C 2.012 178.349 176.300 0.061 0.000 0.985 14 R CA 0.174 56.281 56.100 0.012 0.000 1.104 14 R CB 0.028 30.336 30.300 0.014 0.000 1.092 14 R HN -0.044 nan 8.270 nan 0.000 0.555 15 K N 3.063 123.505 120.400 0.070 0.000 2.147 15 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 15 K C 1.603 178.353 176.600 0.250 0.000 1.049 15 K CA 1.877 58.282 56.287 0.196 0.000 0.936 15 K CB -0.109 32.523 32.500 0.220 0.000 0.722 15 K HN 0.223 nan 8.250 nan 0.000 0.446 16 K N 0.693 121.111 120.400 0.031 0.000 2.209 16 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 16 K C 2.129 178.809 176.600 0.134 0.000 1.048 16 K CA 1.506 57.770 56.287 -0.039 0.000 0.940 16 K CB -0.404 32.038 32.500 -0.098 0.000 0.729 16 K HN 0.193 nan 8.250 nan 0.000 0.451 17 I N 0.832 121.480 120.570 0.131 0.000 2.928 17 I HA -0.059 4.111 4.170 -0.000 0.000 0.266 17 I C 2.228 178.488 176.117 0.239 0.000 1.234 17 I CA 0.468 61.852 61.300 0.140 0.000 1.483 17 I CB -0.092 37.946 38.000 0.062 0.000 1.097 17 I HN 0.164 nan 8.210 nan 0.000 0.455 18 R N 0.035 120.707 120.500 0.285 0.000 2.090 18 R HA 0.031 4.371 4.340 -0.000 0.000 0.219 18 R C 2.173 178.657 176.300 0.307 0.000 1.100 18 R CA 0.915 57.180 56.100 0.274 0.000 0.991 18 R CB -0.271 30.157 30.300 0.214 0.000 0.893 18 R HN 0.133 nan 8.270 nan 0.000 0.443 19 F N 0.440 120.464 119.950 0.122 0.000 2.126 19 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 19 F C 2.118 177.983 175.800 0.109 0.000 1.096 19 F CA 1.178 59.233 58.000 0.092 0.000 1.255 19 F CB -0.623 38.421 39.000 0.074 0.000 0.997 19 F HN -0.051 nan 8.300 nan 0.000 0.479 20 F N 0.642 120.733 119.950 0.234 0.000 2.216 20 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 20 F C 1.667 177.520 175.800 0.089 0.000 1.085 20 F CA 0.619 58.704 58.000 0.141 0.000 1.326 20 F CB -0.497 38.598 39.000 0.157 0.000 1.027 20 F HN -0.155 nan 8.300 nan 0.000 0.497 21 A N -0.078 123.023 122.820 0.467 0.000 2.923 21 A HA 0.498 4.818 4.320 -0.000 0.000 0.306 21 A C 0.401 178.046 177.584 0.101 0.000 1.542 21 A CA 0.178 52.470 52.037 0.426 0.000 1.225 21 A CB -0.674 18.687 19.000 0.602 0.000 1.147 21 A HN 0.201 nan 8.150 nan 0.000 0.542 22 S N 0.381 115.984 115.700 -0.161 0.000 3.025 22 S HA 0.197 4.667 4.470 -0.000 0.000 0.251 22 S C 0.490 174.949 174.600 -0.234 0.000 0.954 22 S CA 0.235 58.346 58.200 -0.150 0.000 1.092 22 S CB 0.060 63.177 63.200 -0.138 0.000 1.079 22 S HN 1.195 nan 8.310 nan 0.000 0.543 23 S N -0.401 115.066 115.700 -0.389 0.000 2.933 23 S HA 0.393 4.862 4.470 -0.000 0.000 0.236 23 S C -0.467 173.947 174.600 -0.310 0.000 0.836 23 S CA -0.385 57.612 58.200 -0.338 0.000 1.298 23 S CB -0.458 62.519 63.200 -0.371 0.000 1.243 23 S HN 0.135 nan 8.310 nan 0.000 0.607 24 F N 2.723 122.691 119.950 0.030 0.000 2.397 24 F HA 0.650 5.177 4.527 -0.000 0.000 0.331 24 F C 1.820 177.634 175.800 0.022 0.000 1.090 24 F CA -1.475 56.541 58.000 0.026 0.000 1.065 24 F CB 0.841 39.875 39.000 0.058 0.000 1.184 24 F HN -0.120 nan 8.300 nan 0.000 0.499 25 R N 1.796 122.422 120.500 0.209 0.000 2.056 25 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 25 R C 1.283 177.665 176.300 0.136 0.000 1.149 25 R CA 0.825 56.996 56.100 0.118 0.000 0.937 25 R CB -1.018 29.323 30.300 0.068 0.000 0.835 25 R HN 0.806 nan 8.270 nan 0.000 0.430 26 G N -0.291 108.596 108.800 0.146 0.000 2.647 26 G HA2 0.215 4.174 3.960 -0.000 0.000 0.271 26 G HA3 0.215 4.174 3.960 -0.000 0.000 0.271 26 G C 0.319 175.406 174.900 0.311 0.000 1.300 26 G CA 0.210 45.461 45.100 0.253 0.000 0.997 26 G HN 0.402 nan 8.290 nan 0.000 0.533 27 A N -1.062 121.899 122.820 0.235 0.000 2.281 27 A HA 0.225 4.545 4.320 -0.000 0.000 0.231 27 A C 1.022 178.638 177.584 0.053 0.000 1.317 27 A CA 0.105 52.204 52.037 0.103 0.000 0.959 27 A CB -0.643 18.363 19.000 0.010 0.000 0.900 27 A HN 0.611 nan 8.150 nan 0.000 0.497 28 H N 0.020 119.100 119.070 0.018 0.000 2.566 28 H HA 0.107 4.663 4.556 -0.000 0.000 0.280 28 H C 1.369 176.728 175.328 0.053 0.000 1.042 28 H CA 0.788 56.806 56.048 -0.051 0.000 1.168 28 H CB 0.078 29.698 29.762 -0.236 0.000 1.340 28 H HN 0.556 nan 8.280 nan 0.000 0.597 29 S N -0.843 115.006 115.700 0.249 0.000 2.937 29 S HA 0.253 4.723 4.470 -0.000 0.000 0.252 29 S C 0.932 175.624 174.600 0.152 0.000 1.022 29 S CA -0.677 57.693 58.200 0.285 0.000 1.079 29 S CB 0.563 63.979 63.200 0.360 0.000 1.035 29 S HN 0.105 nan 8.310 nan 0.000 0.594 30 R N 1.229 121.786 120.500 0.095 0.000 2.615 30 R HA 0.488 4.828 4.340 -0.000 0.000 0.448 30 R C -1.020 175.299 176.300 0.031 0.000 1.009 30 R CA -0.164 55.969 56.100 0.056 0.000 1.111 30 R CB 0.797 31.122 30.300 0.042 0.000 1.461 30 R HN 0.400 nan 8.270 nan 0.000 0.587 31 L N -0.084 121.157 121.223 0.029 0.000 2.666 31 L HA 0.164 4.504 4.340 -0.000 0.000 0.259 31 L C 1.172 178.047 176.870 0.008 0.000 0.919 31 L CA 0.072 54.915 54.840 0.005 0.000 0.927 31 L CB 2.290 44.331 42.059 -0.030 0.000 1.423 31 L HN -0.008 nan 8.230 nan 0.000 0.426 32 T N 2.817 117.376 114.554 0.010 0.000 2.803 32 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 32 T C 1.630 176.322 174.700 -0.014 0.000 1.052 32 T CA 2.133 64.237 62.100 0.008 0.000 1.136 32 T CB 0.104 68.975 68.868 0.005 0.000 0.864 32 T HN 0.668 nan 8.240 nan 0.000 0.467 33 R N 0.221 120.704 120.500 -0.029 0.000 2.066 33 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 33 R C 2.919 179.178 176.300 -0.069 0.000 1.122 33 R CA 1.741 57.814 56.100 -0.044 0.000 0.974 33 R CB -0.816 29.457 30.300 -0.046 0.000 0.871 33 R HN 0.550 nan 8.270 nan 0.000 0.435 34 T N 0.028 114.522 114.554 -0.100 0.000 2.849 34 T HA -0.110 4.239 4.350 -0.000 0.000 0.270 34 T C 1.842 176.475 174.700 -0.112 0.000 1.066 34 T CA 0.915 62.896 62.100 -0.197 0.000 1.130 34 T CB -0.088 68.617 68.868 -0.273 0.000 0.864 34 T HN 0.065 nan 8.240 nan 0.000 0.481 35 I N 1.330 121.873 120.570 -0.045 0.000 2.867 35 I HA 0.299 4.469 4.170 -0.000 0.000 0.265 35 I C 2.658 178.744 176.117 -0.051 0.000 1.162 35 I CA 0.868 62.154 61.300 -0.024 0.000 1.471 35 I CB -1.109 36.927 38.000 0.060 0.000 1.123 35 I HN 0.336 nan 8.210 nan 0.000 0.440 36 A N 1.485 124.278 122.820 -0.044 0.000 1.908 36 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 36 A C 2.073 179.623 177.584 -0.058 0.000 1.181 36 A CA 2.131 54.137 52.037 -0.051 0.000 0.627 36 A CB -0.798 18.177 19.000 -0.042 0.000 0.818 36 A HN 0.733 nan 8.150 nan 0.000 0.445 37 Q N -1.520 118.252 119.800 -0.047 0.000 2.451 37 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 37 Q C 1.750 177.723 176.000 -0.044 0.000 0.947 37 Q CA 1.220 57.003 55.803 -0.034 0.000 0.937 37 Q CB -0.075 28.654 28.738 -0.015 0.000 1.025 37 Q HN 0.619 nan 8.270 nan 0.000 0.511 38 Q N 1.760 121.512 119.800 -0.081 0.000 2.200 38 Q HA 0.016 4.356 4.340 -0.000 0.000 0.197 38 Q C 1.876 177.764 176.000 -0.187 0.000 0.953 38 Q CA 1.394 57.075 55.803 -0.202 0.000 0.851 38 Q CB 0.123 28.625 28.738 -0.394 0.000 0.938 38 Q HN 0.315 nan 8.270 nan 0.000 0.488 39 K N 0.597 120.903 120.400 -0.158 0.000 2.063 39 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 39 K C 2.024 178.545 176.600 -0.133 0.000 1.048 39 K CA 1.728 57.901 56.287 -0.189 0.000 0.928 39 K CB -0.497 31.846 32.500 -0.261 0.000 0.713 39 K HN 0.497 nan 8.250 nan 0.000 0.442 40 I N -1.380 119.131 120.570 -0.099 0.000 2.264 40 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 40 I C 1.949 178.044 176.117 -0.037 0.000 1.111 40 I CA 1.293 62.555 61.300 -0.064 0.000 1.382 40 I CB -0.457 37.513 38.000 -0.051 0.000 1.060 40 I HN 0.074 nan 8.210 nan 0.000 0.418 41 R N 1.794 122.271 120.500 -0.038 0.000 2.075 41 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 41 R C 2.311 178.626 176.300 0.025 0.000 1.126 41 R CA 1.438 57.530 56.100 -0.014 0.000 0.963 41 R CB -0.466 29.811 30.300 -0.038 0.000 0.858 41 R HN 0.517 nan 8.270 nan 0.000 0.435 42 A N 0.541 123.387 122.820 0.044 0.000 2.259 42 A HA 0.026 4.345 4.320 -0.000 0.000 0.208 42 A C 1.652 179.290 177.584 0.090 0.000 1.201 42 A CA 0.370 52.483 52.037 0.127 0.000 0.824 42 A CB 0.036 19.204 19.000 0.279 0.000 0.838 42 A HN 0.186 nan 8.150 nan 0.000 0.485 43 L N -1.767 119.472 121.223 0.026 0.000 2.537 43 L HA 0.222 4.562 4.340 -0.000 0.000 0.224 43 L C 1.795 178.689 176.870 0.040 0.000 1.065 43 L CA 1.228 56.074 54.840 0.009 0.000 0.860 43 L CB 0.443 42.472 42.059 -0.049 0.000 1.086 43 L HN 0.077 nan 8.230 nan 0.000 0.482 44 V N -2.032 117.911 119.914 0.047 0.000 2.627 44 V HA 0.011 4.131 4.120 -0.000 0.000 0.239 44 V C 2.351 178.507 176.094 0.103 0.000 1.077 44 V CA 1.237 63.582 62.300 0.075 0.000 1.103 44 V CB 0.099 31.948 31.823 0.043 0.000 0.802 44 V HN 0.413 nan 8.190 nan 0.000 0.482 45 S N 0.518 116.262 115.700 0.073 0.000 2.400 45 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 45 S C 2.084 176.733 174.600 0.081 0.000 1.025 45 S CA 1.761 60.000 58.200 0.066 0.000 0.993 45 S CB -0.289 62.944 63.200 0.056 0.000 0.808 45 S HN 0.588 nan 8.310 nan 0.000 0.478 46 A N 0.269 123.153 122.820 0.106 0.000 1.902 46 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 46 A C 1.949 179.607 177.584 0.124 0.000 1.181 46 A CA 1.968 54.075 52.037 0.116 0.000 0.623 46 A CB -1.191 17.893 19.000 0.140 0.000 0.818 46 A HN 0.765 nan 8.150 nan 0.000 0.443 47 H N -0.598 118.494 119.070 0.037 0.000 2.546 47 H HA 0.100 4.656 4.556 -0.000 0.000 0.277 47 H C 2.010 177.353 175.328 0.025 0.000 1.004 47 H CA 1.342 57.407 56.048 0.028 0.000 1.231 47 H CB 0.011 29.786 29.762 0.021 0.000 1.382 47 H HN 0.490 nan 8.280 nan 0.000 0.580 48 R N -0.606 119.886 120.500 -0.014 0.000 2.084 48 R HA 0.040 4.380 4.340 -0.000 0.000 0.209 48 R C 1.813 178.090 176.300 -0.038 0.000 1.173 48 R CA 0.904 56.970 56.100 -0.058 0.000 1.053 48 R CB -0.096 30.203 30.300 -0.001 0.000 0.948 48 R HN 0.468 nan 8.270 nan 0.000 0.460 49 D N 1.653 122.056 120.400 0.004 0.000 2.228 49 D HA -0.236 4.404 4.640 -0.000 0.000 0.203 49 D C 1.739 178.044 176.300 0.008 0.000 0.988 49 D CA 1.253 55.262 54.000 0.015 0.000 0.864 49 D CB -0.260 40.562 40.800 0.036 0.000 0.928 49 D HN 0.286 nan 8.370 nan 0.000 0.469 50 R N 0.656 121.152 120.500 -0.007 0.000 2.092 50 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 50 R C 1.139 177.419 176.300 -0.034 0.000 1.119 50 R CA 1.772 57.864 56.100 -0.013 0.000 0.970 50 R CB -0.748 29.546 30.300 -0.009 0.000 0.864 50 R HN 0.429 nan 8.270 nan 0.000 0.440 51 D N -0.431 119.931 120.400 -0.063 0.000 2.327 51 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 51 D C 1.744 178.028 176.300 -0.027 0.000 0.989 51 D CA -0.093 53.873 54.000 -0.057 0.000 0.873 51 D CB 0.081 40.821 40.800 -0.101 0.000 0.955 51 D HN 0.002 nan 8.370 nan 0.000 0.515 52 R N 0.352 120.840 120.500 -0.019 0.000 2.153 52 R HA -0.002 4.338 4.340 -0.000 0.000 0.218 52 R C 2.117 178.434 176.300 0.029 0.000 1.072 52 R CA 0.602 56.702 56.100 0.001 0.000 0.990 52 R CB -0.683 29.617 30.300 -0.000 0.000 0.889 52 R HN 0.445 nan 8.270 nan 0.000 0.452 53 Q N 1.295 121.114 119.800 0.033 0.000 2.197 53 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 53 Q C 1.974 178.001 176.000 0.045 0.000 0.984 53 Q CA 1.781 57.624 55.803 0.067 0.000 0.869 53 Q CB 0.076 28.821 28.738 0.012 0.000 0.906 53 Q HN 0.205 nan 8.270 nan 0.000 0.426 54 K N 0.015 120.420 120.400 0.009 0.000 2.076 54 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 54 K C 2.218 178.844 176.600 0.044 0.000 1.051 54 K CA 0.898 57.198 56.287 0.022 0.000 0.949 54 K CB -0.073 32.455 32.500 0.046 0.000 0.726 54 K HN 0.075 nan 8.250 nan 0.000 0.443 55 R N 0.620 121.141 120.500 0.034 0.000 2.090 55 R HA -0.141 4.198 4.340 -0.000 0.000 0.228 55 R C 1.679 177.957 176.300 -0.036 0.000 1.110 55 R CA 1.892 57.999 56.100 0.012 0.000 0.973 55 R CB -0.286 30.020 30.300 0.010 0.000 0.869 55 R HN 0.212 nan 8.270 nan 0.000 0.440 56 D N -0.492 119.912 120.400 0.007 0.000 2.190 56 D HA -0.202 4.438 4.640 -0.000 0.000 0.200 56 D C 1.185 177.347 176.300 -0.230 0.000 0.992 56 D CA 1.395 55.363 54.000 -0.053 0.000 0.854 56 D CB -0.021 40.802 40.800 0.038 0.000 0.936 56 D HN 0.254 nan 8.370 nan 0.000 0.462 57 F N 0.016 119.649 119.950 -0.528 0.000 2.619 57 F HA 0.302 4.829 4.527 -0.000 0.000 0.293 57 F C 2.327 177.271 175.800 -1.428 0.000 1.119 57 F CA 0.152 57.517 58.000 -1.059 0.000 1.445 57 F CB -0.200 38.028 39.000 -1.287 0.000 1.119 57 F HN -0.158 nan 8.300 nan 0.000 0.573 58 R N 0.690 120.819 120.500 -0.619 0.000 2.117 58 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 58 R C 2.244 178.513 176.300 -0.051 0.000 1.143 58 R CA 1.843 57.872 56.100 -0.118 0.000 0.968 58 R CB -0.409 29.943 30.300 0.086 0.000 0.863 58 R HN 0.387 nan 8.270 nan 0.000 0.444 59 R N 0.377 120.777 120.500 -0.167 0.000 2.127 59 R HA 0.034 4.374 4.340 -0.000 0.000 0.217 59 R C 2.064 178.255 176.300 -0.181 0.000 1.074 59 R CA 0.595 56.620 56.100 -0.124 0.000 0.991 59 R CB -0.498 29.730 30.300 -0.121 0.000 0.895 59 R HN 0.119 nan 8.270 nan 0.000 0.450 60 L N 0.173 121.193 121.223 -0.338 0.000 1.961 60 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 60 L C 2.632 179.400 176.870 -0.170 0.000 1.072 60 L CA 1.453 56.082 54.840 -0.352 0.000 0.749 60 L CB -0.755 40.937 42.059 -0.611 0.000 0.889 60 L HN 0.237 nan 8.230 nan 0.000 0.432 61 W N 0.672 121.954 121.300 -0.030 0.000 2.304 61 W HA -0.251 4.408 4.660 -0.000 0.000 0.315 61 W C 2.467 178.917 176.519 -0.115 0.000 1.233 61 W CA 1.130 58.457 57.345 -0.030 0.000 1.261 61 W CB -1.196 28.281 29.460 0.029 0.000 1.150 61 W HN 0.198 nan 8.180 nan 0.000 0.494 62 I N -0.025 120.592 120.570 0.077 0.000 2.286 62 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 62 I C 2.177 178.148 176.117 -0.244 0.000 1.115 62 I CA 1.714 62.881 61.300 -0.222 0.000 1.392 62 I CB -0.985 36.896 38.000 -0.199 0.000 1.065 62 I HN -0.102 nan 8.210 nan 0.000 0.418 63 T N 0.444 114.914 114.554 -0.140 0.000 2.904 63 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 63 T C 2.006 176.646 174.700 -0.100 0.000 1.059 63 T CA 0.745 62.770 62.100 -0.125 0.000 1.137 63 T CB -0.086 68.713 68.868 -0.116 0.000 0.879 63 T HN 0.211 nan 8.240 nan 0.000 0.467 64 R N 1.172 121.630 120.500 -0.069 0.000 2.073 64 R HA 0.099 4.439 4.340 -0.000 0.000 0.234 64 R C 2.348 178.615 176.300 -0.054 0.000 1.134 64 R CA 1.072 57.150 56.100 -0.036 0.000 0.952 64 R CB -1.006 29.311 30.300 0.028 0.000 0.850 64 R HN 0.443 nan 8.270 nan 0.000 0.433 65 I N 0.862 121.377 120.570 -0.091 0.000 2.353 65 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 65 I C 2.355 178.401 176.117 -0.119 0.000 1.119 65 I CA 0.873 62.101 61.300 -0.120 0.000 1.417 65 I CB -0.468 37.421 38.000 -0.185 0.000 1.078 65 I HN 0.289 nan 8.210 nan 0.000 0.421 66 N N 1.432 120.036 118.700 -0.161 0.000 2.094 66 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 66 N C 1.864 177.344 175.510 -0.049 0.000 1.023 66 N CA 1.326 54.310 53.050 -0.110 0.000 0.857 66 N CB 0.024 38.435 38.487 -0.126 0.000 1.013 66 N HN 0.337 nan 8.380 nan 0.000 0.426 67 A N -0.220 122.569 122.820 -0.052 0.000 2.168 67 A HA 0.217 4.536 4.320 -0.000 0.000 0.215 67 A C 1.878 179.448 177.584 -0.022 0.000 1.152 67 A CA 1.154 53.172 52.037 -0.032 0.000 0.716 67 A CB -0.245 18.733 19.000 -0.037 0.000 0.794 67 A HN 0.487 nan 8.150 nan 0.000 0.465 68 A N -0.976 121.828 122.820 -0.027 0.000 2.303 68 A HA 0.353 4.673 4.320 -0.000 0.000 0.217 68 A C 1.567 179.148 177.584 -0.005 0.000 1.205 68 A CA 0.268 52.292 52.037 -0.021 0.000 0.875 68 A CB -0.021 18.962 19.000 -0.028 0.000 0.910 68 A HN 0.329 nan 8.150 nan 0.000 0.501 69 I N -0.225 120.354 120.570 0.015 0.000 2.703 69 I HA 0.027 4.197 4.170 -0.000 0.000 0.259 69 I C 1.006 177.175 176.117 0.086 0.000 1.151 69 I CA 0.712 62.054 61.300 0.069 0.000 1.470 69 I CB -0.819 37.242 38.000 0.103 0.000 1.112 69 I HN 0.244 nan 8.210 nan 0.000 0.437 70 R N 2.099 122.634 120.500 0.058 0.000 4.779 70 R HA 0.013 4.353 4.340 -0.000 0.000 0.217 70 R C 0.787 177.110 176.300 0.038 0.000 1.934 70 R CA 0.138 56.275 56.100 0.063 0.000 1.623 70 R CB -0.163 30.162 30.300 0.042 0.000 1.364 70 R HN 0.571 nan 8.270 nan 0.000 0.799 71 E N -2.058 118.164 120.200 0.037 0.000 2.067 71 E HA -0.013 4.337 4.350 -0.000 0.000 0.219 71 E C 0.902 177.502 176.600 -0.000 0.000 1.054 71 E CA -0.544 55.862 56.400 0.010 0.000 1.472 71 E CB -0.073 29.620 29.700 -0.011 0.000 3.768 71 E HN 0.044 nan 8.360 nan 0.000 1.006 72 R N 1.063 121.545 120.500 -0.030 0.000 2.147 72 R HA 0.201 4.541 4.340 -0.000 0.000 0.209 72 R C 1.827 178.169 176.300 0.070 0.000 1.129 72 R CA 2.057 58.076 56.100 -0.136 0.000 0.914 72 R CB -0.308 29.739 30.300 -0.421 0.000 0.771 72 R HN 0.311 nan 8.270 nan 0.000 0.474 73 G N -1.300 107.647 108.800 0.245 0.000 3.069 73 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.170 73 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.170 73 G C -0.175 175.003 174.900 0.462 0.000 1.494 73 G CA -0.415 44.908 45.100 0.371 0.000 0.737 73 G HN 0.119 nan 8.290 nan 0.000 0.992 74 V N 4.331 124.532 119.914 0.478 0.000 1.956 74 V HA 0.081 4.201 4.120 -0.000 0.000 0.248 74 V C 1.354 177.655 176.094 0.346 0.000 1.615 74 V CA -0.038 62.494 62.300 0.388 0.000 1.558 74 V CB -1.803 30.243 31.823 0.372 0.000 1.529 74 V HN 0.545 nan 8.190 nan 0.000 0.505 75 Y N 0.729 121.149 120.300 0.200 0.000 2.680 75 Y HA -0.090 4.460 4.550 -0.000 0.000 0.303 75 Y C 1.556 177.558 175.900 0.170 0.000 1.166 75 Y CA -0.020 58.170 58.100 0.151 0.000 1.344 75 Y CB -1.154 37.366 38.460 0.099 0.000 1.002 75 Y HN 0.407 nan 8.280 nan 0.000 0.537 76 Y N 2.314 122.388 120.300 -0.376 0.000 2.387 76 Y HA 0.048 4.597 4.550 -0.000 0.000 0.234 76 Y C 0.230 176.092 175.900 -0.062 0.000 1.007 76 Y CA 1.102 59.012 58.100 -0.318 0.000 1.012 76 Y CB -0.369 37.932 38.460 -0.265 0.000 1.017 76 Y HN 0.217 nan 8.280 nan 0.000 0.486 77 N N -2.680 116.330 118.700 0.518 0.000 2.494 77 N HA 0.124 4.864 4.740 -0.000 0.000 0.270 77 N C -0.675 175.043 175.510 0.347 0.000 1.285 77 N CA -0.163 53.127 53.050 0.400 0.000 0.812 77 N CB 0.757 39.505 38.487 0.435 0.000 1.557 77 N HN 0.281 nan 8.380 nan 0.000 0.487 78 Y N -0.363 120.031 120.300 0.155 0.000 2.546 78 Y HA 0.208 4.758 4.550 -0.000 0.000 0.287 78 Y C 1.557 177.563 175.900 0.177 0.000 1.158 78 Y CA 0.493 58.677 58.100 0.141 0.000 1.307 78 Y CB -0.664 37.804 38.460 0.013 0.000 1.036 78 Y HN 0.473 nan 8.280 nan 0.000 0.532 79 S N 0.655 116.196 115.700 -0.265 0.000 2.355 79 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 79 S C 1.831 176.373 174.600 -0.096 0.000 1.031 79 S CA 0.855 58.853 58.200 -0.336 0.000 0.993 79 S CB -0.364 62.765 63.200 -0.119 0.000 0.859 79 S HN 0.338 nan 8.310 nan 0.000 0.453 80 K N 0.687 121.053 120.400 -0.058 0.000 2.152 80 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 80 K C 1.732 178.351 176.600 0.031 0.000 1.048 80 K CA 0.955 57.174 56.287 -0.114 0.000 0.933 80 K CB -0.763 31.539 32.500 -0.330 0.000 0.721 80 K HN 0.502 nan 8.250 nan 0.000 0.447 81 F N 2.253 122.174 119.950 -0.049 0.000 2.075 81 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 81 F C 2.011 177.816 175.800 0.008 0.000 1.113 81 F CA 1.204 59.211 58.000 0.012 0.000 1.218 81 F CB -0.203 38.846 39.000 0.083 0.000 0.984 81 F HN -0.164 nan 8.300 nan 0.000 0.472 82 I N 0.121 120.882 120.570 0.317 0.000 2.361 82 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 82 I C 2.554 178.750 176.117 0.132 0.000 1.133 82 I CA 1.587 62.992 61.300 0.176 0.000 1.413 82 I CB -1.806 36.158 38.000 -0.059 0.000 1.073 82 I HN 0.350 nan 8.210 nan 0.000 0.424 83 H N 1.783 120.856 119.070 0.006 0.000 2.387 83 H HA -0.154 4.401 4.556 -0.000 0.000 0.299 83 H C 1.575 176.929 175.328 0.043 0.000 1.090 83 H CA 1.623 57.692 56.048 0.034 0.000 1.332 83 H CB 0.133 29.877 29.762 -0.030 0.000 1.386 83 H HN 0.330 nan 8.280 nan 0.000 0.516 84 D N 0.532 121.045 120.400 0.188 0.000 2.092 84 D HA -0.142 4.497 4.640 -0.000 0.000 0.193 84 D C 2.481 178.780 176.300 -0.001 0.000 0.994 84 D CA 0.958 54.987 54.000 0.048 0.000 0.828 84 D CB -0.139 40.567 40.800 -0.156 0.000 0.963 84 D HN 0.294 nan 8.370 nan 0.000 0.450 85 L N 0.192 121.418 121.223 0.004 0.000 2.083 85 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 85 L C 2.351 179.246 176.870 0.041 0.000 1.083 85 L CA 1.112 55.965 54.840 0.021 0.000 0.752 85 L CB -1.030 41.080 42.059 0.085 0.000 0.899 85 L HN 0.086 nan 8.230 nan 0.000 0.433 86 Y N 0.878 121.129 120.300 -0.081 0.000 2.089 86 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 86 Y C 2.719 178.529 175.900 -0.150 0.000 1.139 86 Y CA 2.053 60.076 58.100 -0.127 0.000 1.123 86 Y CB -0.259 38.084 38.460 -0.194 0.000 0.980 86 Y HN 0.113 nan 8.280 nan 0.000 0.493 87 K N -0.009 120.250 120.400 -0.235 0.000 2.209 87 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 87 K C 2.318 178.807 176.600 -0.185 0.000 1.048 87 K CA 0.646 56.770 56.287 -0.271 0.000 0.940 87 K CB -0.065 32.370 32.500 -0.110 0.000 0.729 87 K HN 0.115 nan 8.250 nan 0.000 0.451 88 R N 0.971 121.399 120.500 -0.121 0.000 2.150 88 R HA -0.094 4.245 4.340 -0.000 0.000 0.197 88 R C 0.485 176.719 176.300 -0.111 0.000 1.084 88 R CA 2.392 58.435 56.100 -0.096 0.000 0.998 88 R CB -0.192 30.066 30.300 -0.071 0.000 0.737 88 R HN 0.498 nan 8.270 nan 0.000 0.503 89 Q N -0.462 119.287 119.800 -0.085 0.000 2.447 89 Q HA 0.114 4.454 4.340 -0.000 0.000 0.174 89 Q C -1.392 174.584 176.000 -0.040 0.000 0.540 89 Q CA -0.058 55.698 55.803 -0.078 0.000 1.057 89 Q CB -1.234 27.459 28.738 -0.075 0.000 1.427 89 Q HN 0.204 nan 8.270 nan 0.000 0.323 90 L N 2.055 123.267 121.223 -0.019 0.000 2.313 90 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 90 L C 0.786 177.671 176.870 0.024 0.000 1.028 90 L CA -0.535 54.308 54.840 0.005 0.000 0.871 90 L CB 0.975 43.044 42.059 0.017 0.000 1.242 90 L HN 0.360 nan 8.230 nan 0.000 0.434 91 L N 3.251 124.483 121.223 0.015 0.000 2.627 91 L HA 0.002 4.342 4.340 -0.000 0.000 0.233 91 L C 0.574 177.453 176.870 0.015 0.000 1.144 91 L CA 0.184 55.036 54.840 0.020 0.000 0.892 91 L CB -0.399 41.665 42.059 0.009 0.000 1.039 91 L HN 0.523 nan 8.230 nan 0.000 0.442 92 L N -4.231 117.004 121.223 0.020 0.000 2.687 92 L HA 0.454 4.794 4.340 -0.000 0.000 0.252 92 L C 0.799 177.687 176.870 0.030 0.000 1.115 92 L CA -0.926 53.923 54.840 0.016 0.000 0.893 92 L CB -0.417 41.652 42.059 0.017 0.000 1.670 92 L HN -0.035 nan 8.230 nan 0.000 0.531 93 N N 0.531 119.247 118.700 0.027 0.000 2.641 93 N HA -0.206 4.534 4.740 -0.000 0.000 0.267 93 N C -0.360 175.159 175.510 0.015 0.000 1.087 93 N CA 0.852 53.927 53.050 0.041 0.000 0.731 93 N CB -0.129 38.425 38.487 0.112 0.000 0.886 93 N HN 0.959 nan 8.380 nan 0.000 0.547 94 R N 0.219 120.689 120.500 -0.050 0.000 2.517 94 R HA 0.339 4.678 4.340 -0.000 0.000 0.250 94 R C 1.143 177.334 176.300 -0.181 0.000 1.213 94 R CA -0.493 55.541 56.100 -0.109 0.000 1.146 94 R CB 0.326 30.526 30.300 -0.167 0.000 1.279 94 R HN -0.122 nan 8.270 nan 0.000 0.597 95 K N 0.011 120.240 120.400 -0.285 0.000 2.152 95 K HA -0.078 4.241 4.320 -0.000 0.000 0.206 95 K C 1.697 177.843 176.600 -0.757 0.000 1.048 95 K CA 1.418 57.483 56.287 -0.369 0.000 0.933 95 K CB -0.363 31.928 32.500 -0.348 0.000 0.721 95 K HN 0.444 nan 8.250 nan 0.000 0.447 96 I N -0.026 120.004 120.570 -0.899 0.000 2.406 96 I HA -0.098 4.072 4.170 -0.000 0.000 0.249 96 I C 1.445 177.429 176.117 -0.222 0.000 1.122 96 I CA 0.969 61.870 61.300 -0.664 0.000 1.431 96 I CB -0.221 37.488 38.000 -0.485 0.000 1.087 96 I HN -0.006 nan 8.210 nan 0.000 0.424 97 L N 0.576 121.692 121.223 -0.179 0.000 2.650 97 L HA 0.080 4.420 4.340 -0.000 0.000 0.235 97 L C 2.075 178.927 176.870 -0.031 0.000 1.149 97 L CA 0.179 54.978 54.840 -0.069 0.000 0.887 97 L CB -0.679 41.350 42.059 -0.051 0.000 1.021 97 L HN 0.183 nan 8.230 nan 0.000 0.441 98 A N 0.383 123.177 122.820 -0.044 0.000 2.252 98 A HA -0.110 4.210 4.320 -0.000 0.000 0.207 98 A C 2.090 179.693 177.584 0.031 0.000 1.194 98 A CA 0.260 52.294 52.037 -0.005 0.000 0.809 98 A CB -0.387 18.615 19.000 0.003 0.000 0.814 98 A HN 0.656 nan 8.150 nan 0.000 0.482 99 Q N -0.272 119.554 119.800 0.042 0.000 2.515 99 Q HA 0.004 4.344 4.340 -0.000 0.000 0.212 99 Q C 0.940 176.965 176.000 0.042 0.000 0.970 99 Q CA 0.440 56.277 55.803 0.056 0.000 0.941 99 Q CB -0.292 28.485 28.738 0.066 0.000 0.998 99 Q HN 0.497 nan 8.270 nan 0.000 0.518 100 I N 1.093 121.686 120.570 0.038 0.000 3.001 100 I HA -0.094 4.076 4.170 -0.000 0.000 0.268 100 I C 2.164 178.307 176.117 0.044 0.000 1.267 100 I CA 0.839 62.166 61.300 0.045 0.000 1.472 100 I CB -1.349 36.686 38.000 0.057 0.000 1.089 100 I HN 0.332 nan 8.210 nan 0.000 0.468 101 A N 2.333 125.173 122.820 0.034 0.000 1.841 101 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 101 A C 2.296 179.892 177.584 0.019 0.000 1.195 101 A CA 1.628 53.680 52.037 0.024 0.000 0.611 101 A CB -0.712 18.293 19.000 0.007 0.000 0.835 101 A HN 0.418 nan 8.150 nan 0.000 0.443 102 I N -1.907 118.674 120.570 0.019 0.000 2.072 102 I HA -0.051 4.119 4.170 -0.000 0.000 0.235 102 I C 0.453 176.579 176.117 0.015 0.000 1.058 102 I CA 0.701 62.010 61.300 0.014 0.000 1.320 102 I CB -0.802 37.208 38.000 0.017 0.000 1.047 102 I HN 0.045 nan 8.210 nan 0.000 0.397 103 L N 2.759 123.995 121.223 0.022 0.000 2.375 103 L HA 0.140 4.479 4.340 -0.000 0.000 0.271 103 L C -0.014 176.871 176.870 0.026 0.000 1.107 103 L CA 0.060 54.913 54.840 0.021 0.000 0.806 103 L CB 0.150 42.223 42.059 0.024 0.000 1.146 103 L HN 0.696 nan 8.230 nan 0.000 0.447 104 N N 0.950 119.664 118.700 0.022 0.000 2.678 104 N HA -0.160 4.580 4.740 -0.000 0.000 0.268 104 N C -1.975 173.558 175.510 0.039 0.000 1.010 104 N CA 0.442 53.509 53.050 0.028 0.000 0.784 104 N CB -1.317 37.190 38.487 0.033 0.000 0.905 104 N HN 0.503 nan 8.380 nan 0.000 0.552 105 P HA -0.098 nan 4.420 nan 0.000 0.244 105 P C 0.433 177.776 177.300 0.072 0.000 1.211 105 P CA 0.787 63.912 63.100 0.042 0.000 0.760 105 P CB 0.134 31.839 31.700 0.009 0.000 0.961 106 N N -0.186 118.555 118.700 0.068 0.000 2.376 106 N HA -0.075 4.665 4.740 -0.000 0.000 0.177 106 N C 1.464 177.074 175.510 0.166 0.000 1.024 106 N CA 0.954 54.067 53.050 0.104 0.000 0.893 106 N CB -0.593 37.932 38.487 0.064 0.000 0.980 106 N HN 0.026 nan 8.380 nan 0.000 0.439 107 C N -0.339 119.036 119.300 0.125 0.000 2.475 107 C HA 0.199 4.658 4.460 -0.000 0.000 0.279 107 C C 2.442 177.523 174.990 0.152 0.000 1.322 107 C CA -0.141 58.950 59.018 0.121 0.000 1.734 107 C CB -1.050 26.742 27.740 0.086 0.000 2.005 107 C HN 0.548 nan 8.230 nan 0.000 0.495 108 I N -0.162 120.505 120.570 0.162 0.000 3.001 108 I HA -0.151 4.019 4.170 -0.000 0.000 0.268 108 I C 2.102 178.381 176.117 0.270 0.000 1.267 108 I CA 1.005 62.420 61.300 0.192 0.000 1.472 108 I CB -0.265 37.820 38.000 0.141 0.000 1.089 108 I HN 0.412 nan 8.210 nan 0.000 0.468 109 Y N 0.633 121.007 120.300 0.125 0.000 2.420 109 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 109 Y C 2.203 178.222 175.900 0.197 0.000 1.119 109 Y CA 1.141 59.332 58.100 0.150 0.000 1.229 109 Y CB 0.033 38.550 38.460 0.095 0.000 1.026 109 Y HN 0.093 nan 8.280 nan 0.000 0.554 110 M N 0.493 120.155 119.600 0.105 0.000 2.077 110 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 110 M C 2.365 178.657 176.300 -0.015 0.000 1.070 110 M CA 1.673 56.973 55.300 0.000 0.000 1.125 110 M CB -1.533 31.099 32.600 0.053 0.000 1.339 110 M HN 0.461 nan 8.290 nan 0.000 0.409 111 I N -2.464 118.151 120.570 0.075 0.000 2.530 111 I HA -0.285 3.885 4.170 -0.000 0.000 0.257 111 I C 2.483 178.590 176.117 -0.016 0.000 1.179 111 I CA 1.533 62.864 61.300 0.051 0.000 1.440 111 I CB -1.158 36.972 38.000 0.216 0.000 1.087 111 I HN 0.095 nan 8.210 nan 0.000 0.440 112 Y N 3.138 123.412 120.300 -0.043 0.000 2.333 112 Y HA -0.163 4.386 4.550 -0.000 0.000 0.290 112 Y C 1.673 177.472 175.900 -0.168 0.000 1.144 112 Y CA 1.763 59.830 58.100 -0.054 0.000 1.228 112 Y CB -0.461 37.993 38.460 -0.010 0.000 0.985 112 Y HN 0.278 nan 8.280 nan 0.000 0.542 113 N N -0.418 118.100 118.700 -0.303 0.000 2.299 113 N HA 0.023 4.763 4.740 -0.000 0.000 0.187 113 N C 1.122 176.480 175.510 -0.253 0.000 1.099 113 N CA 0.686 53.528 53.050 -0.346 0.000 0.867 113 N CB 0.131 38.451 38.487 -0.278 0.000 0.974 113 N HN 0.461 nan 8.380 nan 0.000 0.477 114 E N 0.242 120.309 120.200 -0.221 0.000 2.340 114 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 114 E C 1.614 178.078 176.600 -0.227 0.000 0.996 114 E CA 0.297 56.588 56.400 -0.183 0.000 0.869 114 E CB 0.178 29.799 29.700 -0.133 0.000 0.835 114 E HN 0.514 nan 8.360 nan 0.000 0.493 115 I N -1.043 119.331 120.570 -0.327 0.000 2.500 115 I HA -0.108 4.062 4.170 -0.000 0.000 0.252 115 I C 1.881 177.833 176.117 -0.275 0.000 1.142 115 I CA 0.621 61.699 61.300 -0.370 0.000 1.451 115 I CB -0.118 37.507 38.000 -0.625 0.000 1.093 115 I HN -0.051 nan 8.210 nan 0.000 0.430 116 I N 2.136 122.536 120.570 -0.284 0.000 2.406 116 I HA -0.121 4.049 4.170 -0.000 0.000 0.249 116 I C 2.465 178.481 176.117 -0.167 0.000 1.122 116 I CA 1.348 62.511 61.300 -0.229 0.000 1.431 116 I CB -1.113 36.728 38.000 -0.266 0.000 1.087 116 I HN 0.311 nan 8.210 nan 0.000 0.424 117 K N 0.724 121.028 120.400 -0.160 0.000 2.097 117 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 117 K C 2.096 178.636 176.600 -0.100 0.000 1.049 117 K CA 0.974 57.191 56.287 -0.118 0.000 0.933 117 K CB -0.001 32.433 32.500 -0.109 0.000 0.717 117 K HN 0.178 nan 8.250 nan 0.000 0.442 118 K N 0.898 121.233 120.400 -0.109 0.000 2.001 118 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 118 K C 1.188 177.746 176.600 -0.071 0.000 1.048 118 K CA 1.227 57.465 56.287 -0.083 0.000 0.932 118 K CB -0.037 32.414 32.500 -0.082 0.000 0.715 118 K HN 0.105 nan 8.250 nan 0.000 0.437 119 E N 0.000 120.144 120.200 -0.093 0.000 2.725 119 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 119 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 119 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440