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 1fxf_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 2 L N 1.192 122.612 121.223 0.329 0.000 2.131 2 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 2 L C 2.232 179.235 176.870 0.223 0.000 1.092 2 L CA 3.005 58.061 54.840 0.360 0.000 0.759 2 L CB -0.446 41.643 42.059 0.050 0.000 0.903 2 L HN 0.944 nan 8.230 nan 0.000 0.435 3 W N -0.604 120.773 121.300 0.128 0.000 2.374 3 W HA -0.172 4.488 4.660 -0.000 0.000 0.288 3 W C 1.760 178.348 176.519 0.114 0.000 1.218 3 W CA 0.914 58.316 57.345 0.095 0.000 1.245 3 W CB -1.264 28.235 29.460 0.065 0.000 1.126 3 W HN 0.346 nan 8.180 nan 0.000 0.545 4 Q N -0.038 119.290 119.800 -0.787 0.000 2.083 4 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 4 Q C 2.231 178.111 176.000 -0.200 0.000 0.969 4 Q CA 1.618 56.953 55.803 -0.779 0.000 0.838 4 Q CB -0.714 27.346 28.738 -1.130 0.000 0.900 4 Q HN 0.130 nan 8.270 nan 0.000 0.436 5 F N 2.026 121.895 119.950 -0.135 0.000 2.126 5 F HA -0.213 4.314 4.527 0.000 0.000 0.299 5 F C 2.311 178.106 175.800 -0.008 0.000 1.096 5 F CA 1.616 59.608 58.000 -0.014 0.000 1.255 5 F CB -0.312 38.792 39.000 0.174 0.000 0.997 5 F HN -0.099 nan 8.300 nan 0.000 0.479 6 R N 0.017 120.539 120.500 0.037 0.000 2.091 6 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 6 R C 2.215 178.535 176.300 0.034 0.000 1.136 6 R CA 2.036 58.135 56.100 -0.003 0.000 0.959 6 R CB -0.325 30.040 30.300 0.109 0.000 0.856 6 R HN 0.411 nan 8.270 nan 0.000 0.437 7 S N -0.090 115.664 115.700 0.090 0.000 2.446 7 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 7 S C 1.951 176.623 174.600 0.120 0.000 1.016 7 S CA 0.667 58.965 58.200 0.164 0.000 0.943 7 S CB -0.101 63.294 63.200 0.326 0.000 0.786 7 S HN 0.262 nan 8.310 nan 0.000 0.508 8 M N 1.228 120.780 119.600 -0.081 0.000 2.080 8 M HA -0.064 4.416 4.480 -0.000 0.000 0.260 8 M C 2.047 178.326 176.300 -0.035 0.000 1.068 8 M CA 1.679 56.901 55.300 -0.130 0.000 1.109 8 M CB -0.663 31.808 32.600 -0.214 0.000 1.342 8 M HN 0.295 nan 8.290 nan 0.000 0.405 9 I N -0.091 120.420 120.570 -0.098 0.000 2.208 9 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 9 I C 2.183 178.317 176.117 0.027 0.000 1.097 9 I CA 1.464 62.728 61.300 -0.061 0.000 1.363 9 I CB -0.446 37.502 38.000 -0.088 0.000 1.051 9 I HN 0.248 nan 8.210 nan 0.000 0.413 10 K N -0.162 120.263 120.400 0.042 0.000 2.209 10 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 10 K C 2.265 178.900 176.600 0.058 0.000 1.048 10 K CA 1.188 57.503 56.287 0.048 0.000 0.940 10 K CB -0.343 32.189 32.500 0.054 0.000 0.729 10 K HN 0.460 nan 8.250 nan 0.000 0.451 11 c N 0.559 119.212 118.600 0.088 0.000 2.473 11 c HA -0.039 4.531 4.570 -0.000 0.000 0.279 11 c C 2.779 176.907 174.090 0.063 0.000 1.250 11 c CA 1.416 57.806 56.329 0.101 0.000 1.713 11 c CB -0.763 41.854 42.510 0.178 0.000 2.066 11 c HN 0.535 nan 8.230 nan 0.000 0.474 12 A N -0.483 122.365 122.820 0.047 0.000 2.066 12 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 12 A C 1.046 178.649 177.584 0.031 0.000 1.157 12 A CA 1.055 53.109 52.037 0.028 0.000 0.670 12 A CB -0.358 18.643 19.000 0.002 0.000 0.804 12 A HN 0.679 nan 8.150 nan 0.000 0.453 13 I N -0.507 120.087 120.570 0.040 0.000 2.698 13 I HA 0.192 4.362 4.170 -0.000 0.000 0.276 13 I C -2.175 173.953 176.117 0.019 0.000 1.166 13 I CA -1.717 59.611 61.300 0.046 0.000 1.101 13 I CB 1.859 39.919 38.000 0.101 0.000 1.305 13 I HN -0.033 nan 8.210 nan 0.000 0.526 14 P HA -0.224 nan 4.420 nan 0.000 0.217 14 P C 1.746 179.015 177.300 -0.052 0.000 1.162 14 P CA 1.804 64.896 63.100 -0.013 0.000 0.901 14 P CB 0.267 31.962 31.700 -0.008 0.000 0.793 15 G N -0.776 107.985 108.800 -0.065 0.000 2.514 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 15 G C 0.461 175.204 174.900 -0.261 0.000 1.198 15 G CA 0.732 45.757 45.100 -0.126 0.000 0.780 15 G HN 0.269 nan 8.290 nan 0.000 0.565 16 S N 1.176 116.729 115.700 -0.243 0.000 4.234 16 S HA -0.131 4.339 4.470 -0.000 0.000 0.500 16 S C -0.161 174.132 174.600 -0.512 0.000 1.062 16 S CA 0.532 58.569 58.200 -0.270 0.000 0.852 16 S CB -0.299 62.879 63.200 -0.037 0.000 1.045 16 S HN 0.527 nan 8.310 nan 0.000 0.429 17 H N 3.982 122.983 119.070 -0.116 0.000 2.643 17 H HA 0.207 4.763 4.556 -0.000 0.000 0.259 17 H C -2.113 173.136 175.328 -0.131 0.000 1.298 17 H CA -2.190 53.796 56.048 -0.103 0.000 1.301 17 H CB 0.479 30.170 29.762 -0.118 0.000 1.422 17 H HN 0.381 nan 8.280 nan 0.000 0.521 18 P HA -0.152 nan 4.420 nan 0.000 0.215 18 P C 1.783 179.112 177.300 0.049 0.000 1.157 18 P CA 0.858 64.017 63.100 0.100 0.000 0.868 18 P CB 0.452 32.210 31.700 0.096 0.000 0.788 19 L N -2.116 119.132 121.223 0.042 0.000 2.131 19 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 19 L C 2.565 179.440 176.870 0.008 0.000 1.092 19 L CA 1.337 56.197 54.840 0.033 0.000 0.759 19 L CB -0.490 41.590 42.059 0.035 0.000 0.903 19 L HN 0.062 nan 8.230 nan 0.000 0.435 20 M N -0.419 119.170 119.600 -0.019 0.000 2.134 20 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 20 M C 1.609 177.848 176.300 -0.101 0.000 1.076 20 M CA 1.848 57.117 55.300 -0.052 0.000 1.143 20 M CB -0.039 32.520 32.600 -0.069 0.000 1.346 20 M HN 0.277 nan 8.290 nan 0.000 0.421 21 D N -0.943 119.289 120.400 -0.279 0.000 2.277 21 D HA -0.048 4.592 4.640 -0.000 0.000 0.209 21 D C 1.590 177.692 176.300 -0.330 0.000 0.970 21 D CA 0.936 54.694 54.000 -0.404 0.000 0.874 21 D CB -0.217 39.976 40.800 -1.012 0.000 0.982 21 D HN 0.340 nan 8.370 nan 0.000 0.504 22 F N 1.008 120.950 119.950 -0.013 0.000 2.473 22 F HA 0.123 4.650 4.527 -0.000 0.000 0.294 22 F C 1.124 176.901 175.800 -0.038 0.000 1.103 22 F CA -0.486 57.428 58.000 -0.143 0.000 1.442 22 F CB -0.701 38.056 39.000 -0.406 0.000 1.097 22 F HN -0.191 nan 8.300 nan 0.000 0.547 23 N N 1.278 120.054 118.700 0.128 0.000 2.518 23 N HA -0.009 4.731 4.740 -0.000 0.000 0.266 23 N C 0.133 175.715 175.510 0.119 0.000 1.196 23 N CA 0.270 53.389 53.050 0.114 0.000 0.947 23 N CB 0.082 38.614 38.487 0.074 0.000 1.098 23 N HN 0.125 nan 8.380 nan 0.000 0.450 24 N N 1.437 120.205 118.700 0.114 0.000 2.727 24 N HA -0.278 4.462 4.740 -0.000 0.000 0.251 24 N C -1.962 173.623 175.510 0.124 0.000 1.040 24 N CA 0.677 53.782 53.050 0.091 0.000 0.712 24 N CB -1.783 36.738 38.487 0.058 0.000 0.912 24 N HN 0.567 nan 8.380 nan 0.000 0.545 25 Y N 0.459 120.769 120.300 0.017 0.000 2.350 25 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 25 Y C 1.160 177.055 175.900 -0.008 0.000 0.961 25 Y CA 0.772 58.862 58.100 -0.016 0.000 1.100 25 Y CB 1.199 39.630 38.460 -0.048 0.000 1.179 25 Y HN 0.561 nan 8.280 nan 0.000 0.454 26 G N 2.834 111.435 108.800 -0.332 0.000 2.564 26 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.273 26 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.273 26 G C 0.644 175.500 174.900 -0.072 0.000 1.242 26 G CA 0.041 45.008 45.100 -0.222 0.000 0.951 26 G HN 0.879 nan 8.290 nan 0.000 0.564 27 c N -1.096 117.497 118.600 -0.012 0.000 2.673 27 c HA 0.449 5.019 4.570 -0.000 0.000 0.264 27 c C 1.815 175.732 174.090 -0.289 0.000 1.304 27 c CA 1.245 57.495 56.329 -0.132 0.000 1.727 27 c CB -1.108 41.308 42.510 -0.157 0.000 1.932 27 c HN 0.486 nan 8.230 nan 0.000 0.563 28 Y N -1.655 118.688 120.300 0.072 0.000 2.425 28 Y HA 0.232 4.781 4.550 -0.000 0.000 0.261 28 Y C 1.279 177.256 175.900 0.130 0.000 1.084 28 Y CA -0.290 57.869 58.100 0.098 0.000 1.248 28 Y CB 0.003 38.523 38.460 0.100 0.000 1.270 28 Y HN 0.090 nan 8.280 nan 0.000 0.524 29 c N 2.436 121.196 118.600 0.267 0.000 2.345 29 c HA 0.727 5.297 4.570 -0.000 0.000 0.349 29 c C 1.069 175.263 174.090 0.173 0.000 1.130 29 c CA 0.141 56.605 56.329 0.225 0.000 1.574 29 c CB -1.470 41.167 42.510 0.211 0.000 2.108 29 c HN 0.721 nan 8.230 nan 0.000 0.516 30 G N 2.454 111.352 108.800 0.163 0.000 2.340 30 G HA2 0.149 4.109 3.960 -0.000 0.000 0.282 30 G HA3 0.149 4.109 3.960 -0.000 0.000 0.282 30 G C -1.139 173.833 174.900 0.119 0.000 1.312 30 G CA -1.042 44.130 45.100 0.120 0.000 0.942 30 G HN 0.482 nan 8.290 nan 0.000 0.495 31 L N 1.419 122.695 121.223 0.088 0.000 2.461 31 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 31 L C 1.984 178.895 176.870 0.070 0.000 1.197 31 L CA 1.373 56.268 54.840 0.092 0.000 0.836 31 L CB 0.218 42.317 42.059 0.068 0.000 1.105 31 L HN 2.033 nan 8.230 nan 0.000 0.477 32 G N 2.443 111.297 108.800 0.090 0.000 2.652 32 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.318 32 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.318 32 G C 0.313 175.228 174.900 0.026 0.000 1.295 32 G CA 0.012 45.149 45.100 0.062 0.000 0.999 32 G HN 1.626 nan 8.290 nan 0.000 0.548 33 G N -2.532 106.200 108.800 -0.114 0.000 2.957 33 G HA2 0.592 4.552 3.960 -0.000 0.000 0.636 33 G HA3 0.592 4.552 3.960 -0.000 0.000 0.636 33 G C -0.389 174.289 174.900 -0.370 0.000 1.401 33 G CA 0.992 45.809 45.100 -0.473 0.000 0.941 33 G HN 2.787 nan 8.290 nan 0.000 0.610 34 S N 0.965 116.352 115.700 -0.523 0.000 2.625 34 S HA 1.112 5.582 4.470 -0.000 0.000 0.271 34 S C 0.531 175.053 174.600 -0.130 0.000 1.161 34 S CA 0.529 58.640 58.200 -0.149 0.000 0.820 34 S CB 1.609 64.771 63.200 -0.065 0.000 1.137 34 S HN 3.149 nan 8.310 nan 0.000 0.470 35 G N 0.356 109.199 108.800 0.072 0.000 2.631 35 G HA2 0.093 4.053 3.960 -0.000 0.000 0.504 35 G HA3 0.093 4.053 3.960 -0.000 0.000 0.504 35 G C -0.543 174.493 174.900 0.227 0.000 1.306 35 G CA -0.378 44.777 45.100 0.092 0.000 0.897 35 G HN 1.392 nan 8.290 nan 0.000 0.520 36 T N 3.390 118.039 114.554 0.160 0.000 2.744 36 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 36 T C -2.063 172.744 174.700 0.177 0.000 0.957 36 T CA -0.439 61.750 62.100 0.149 0.000 1.002 36 T CB 1.432 70.344 68.868 0.074 0.000 0.919 36 T HN 0.526 nan 8.240 nan 0.000 0.468 37 P HA -0.015 nan 4.420 nan 0.000 0.264 37 P C 1.091 178.417 177.300 0.044 0.000 1.179 37 P CA -0.158 63.043 63.100 0.169 0.000 0.763 37 P CB 0.450 32.158 31.700 0.015 0.000 0.806 38 V N -0.946 118.948 119.914 -0.033 0.000 3.406 38 V HA 0.127 4.247 4.120 -0.000 0.000 0.263 38 V C 0.197 176.196 176.094 -0.157 0.000 1.172 38 V CA 1.151 63.320 62.300 -0.218 0.000 1.140 38 V CB -0.892 30.574 31.823 -0.594 0.000 0.784 38 V HN 0.621 nan 8.190 nan 0.000 0.467 39 D N -2.057 118.343 120.400 -0.001 0.000 2.692 39 D HA 0.108 4.748 4.640 -0.000 0.000 0.290 39 D C 0.814 177.174 176.300 0.099 0.000 1.281 39 D CA -0.002 54.056 54.000 0.096 0.000 0.804 39 D CB 0.938 41.873 40.800 0.224 0.000 1.331 39 D HN 0.029 nan 8.370 nan 0.000 0.432 40 E N -0.649 119.606 120.200 0.091 0.000 2.097 40 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 40 E C 1.777 178.427 176.600 0.083 0.000 1.000 40 E CA 1.226 57.668 56.400 0.070 0.000 0.804 40 E CB -0.031 29.707 29.700 0.063 0.000 0.740 40 E HN 0.370 nan 8.360 nan 0.000 0.454 41 L N 1.703 122.985 121.223 0.098 0.000 2.012 41 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 41 L C 2.014 178.945 176.870 0.101 0.000 1.073 41 L CA 2.421 57.291 54.840 0.050 0.000 0.748 41 L CB -0.685 41.302 42.059 -0.120 0.000 0.891 41 L HN 0.158 nan 8.230 nan 0.000 0.431 42 D N -0.738 119.779 120.400 0.196 0.000 2.218 42 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 42 D C 2.240 178.617 176.300 0.127 0.000 0.976 42 D CA 1.029 55.167 54.000 0.229 0.000 0.853 42 D CB 0.053 40.986 40.800 0.222 0.000 0.939 42 D HN 0.369 nan 8.370 nan 0.000 0.481 43 R N -0.654 119.884 120.500 0.063 0.000 2.115 43 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 43 R C 2.538 178.849 176.300 0.020 0.000 1.100 43 R CA 0.874 56.963 56.100 -0.018 0.000 0.980 43 R CB -0.407 29.882 30.300 -0.018 0.000 0.875 43 R HN 0.288 nan 8.270 nan 0.000 0.445 44 c N -0.072 118.590 118.600 0.103 0.000 2.413 44 c HA -0.145 4.425 4.570 -0.000 0.000 0.276 44 c C 2.854 177.077 174.090 0.221 0.000 1.248 44 c CA 0.252 56.677 56.329 0.160 0.000 1.742 44 c CB -0.856 41.843 42.510 0.315 0.000 2.017 44 c HN 0.596 nan 8.230 nan 0.000 0.481 45 c N 0.070 118.836 118.600 0.276 0.000 2.457 45 c HA -0.082 4.488 4.570 -0.000 0.000 0.278 45 c C 2.706 176.909 174.090 0.189 0.000 1.309 45 c CA 0.904 57.412 56.329 0.298 0.000 1.735 45 c CB -1.327 41.373 42.510 0.316 0.000 1.992 45 c HN 0.668 nan 8.230 nan 0.000 0.493 46 E N 0.902 121.100 120.200 -0.004 0.000 2.058 46 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 46 E C 1.939 178.476 176.600 -0.105 0.000 0.997 46 E CA 1.871 58.093 56.400 -0.297 0.000 0.801 46 E CB -0.171 29.031 29.700 -0.829 0.000 0.746 46 E HN 0.546 nan 8.360 nan 0.000 0.450 47 T N 0.505 115.020 114.554 -0.066 0.000 2.720 47 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 47 T C 1.666 176.347 174.700 -0.032 0.000 1.037 47 T CA 1.449 63.519 62.100 -0.048 0.000 1.144 47 T CB -0.517 68.323 68.868 -0.048 0.000 0.864 47 T HN 0.352 nan 8.240 nan 0.000 0.444 48 H N 1.313 120.316 119.070 -0.112 0.000 2.387 48 H HA -0.104 4.452 4.556 0.000 0.000 0.299 48 H C 1.685 176.886 175.328 -0.212 0.000 1.090 48 H CA 1.582 57.499 56.048 -0.218 0.000 1.332 48 H CB -0.168 29.439 29.762 -0.257 0.000 1.386 48 H HN 0.267 nan 8.280 nan 0.000 0.516 49 D N 0.380 120.813 120.400 0.056 0.000 2.117 49 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 49 D C 1.941 178.267 176.300 0.044 0.000 0.987 49 D CA 0.743 54.790 54.000 0.079 0.000 0.829 49 D CB -0.272 40.645 40.800 0.194 0.000 0.961 49 D HN 0.412 nan 8.370 nan 0.000 0.460 50 N N 0.038 118.747 118.700 0.016 0.000 2.270 50 N HA -0.105 4.635 4.740 -0.000 0.000 0.181 50 N C 1.915 177.442 175.510 0.028 0.000 1.016 50 N CA 0.293 53.355 53.050 0.020 0.000 0.870 50 N CB -0.630 37.854 38.487 -0.005 0.000 0.979 50 N HN 0.216 nan 8.380 nan 0.000 0.431 51 c N 0.488 119.076 118.600 -0.021 0.000 2.429 51 c HA -0.100 4.470 4.570 -0.000 0.000 0.277 51 c C 2.432 176.636 174.090 0.189 0.000 1.262 51 c CA 0.367 56.718 56.329 0.037 0.000 1.733 51 c CB -1.312 41.104 42.510 -0.157 0.000 2.010 51 c HN 0.348 nan 8.230 nan 0.000 0.483 52 Y N 1.275 121.457 120.300 -0.196 0.000 2.242 52 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 52 Y C 2.712 178.560 175.900 -0.086 0.000 1.137 52 Y CA 1.277 59.269 58.100 -0.180 0.000 1.181 52 Y CB -0.674 37.634 38.460 -0.254 0.000 0.989 52 Y HN 0.377 nan 8.280 nan 0.000 0.527 53 R N -0.163 120.399 120.500 0.103 0.000 2.075 53 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 53 R C 1.697 177.990 176.300 -0.012 0.000 1.126 53 R CA 1.421 57.545 56.100 0.039 0.000 0.963 53 R CB -0.355 29.972 30.300 0.046 0.000 0.858 53 R HN 0.327 nan 8.270 nan 0.000 0.435 54 D N 1.021 121.430 120.400 0.016 0.000 2.087 54 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 54 D C 1.905 178.067 176.300 -0.231 0.000 0.993 54 D CA 1.675 55.650 54.000 -0.042 0.000 0.828 54 D CB -0.502 40.365 40.800 0.113 0.000 0.968 54 D HN 0.180 nan 8.370 nan 0.000 0.448 55 A N 1.497 124.193 122.820 -0.206 0.000 1.915 55 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 55 A C 2.016 179.411 177.584 -0.316 0.000 1.198 55 A CA 2.022 53.816 52.037 -0.405 0.000 0.647 55 A CB -0.558 18.326 19.000 -0.194 0.000 0.825 55 A HN 0.190 nan 8.150 nan 0.000 0.456 56 K N -0.754 119.524 120.400 -0.203 0.000 2.283 56 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 56 K C 0.933 177.437 176.600 -0.159 0.000 1.048 56 K CA 1.376 57.566 56.287 -0.161 0.000 0.948 56 K CB -0.290 32.150 32.500 -0.100 0.000 0.742 56 K HN 0.637 nan 8.250 nan 0.000 0.458 57 N N 0.514 119.112 118.700 -0.169 0.000 2.270 57 N HA 0.019 4.758 4.740 -0.000 0.000 0.198 57 N C -0.410 174.983 175.510 -0.196 0.000 1.117 57 N CA -0.249 52.712 53.050 -0.150 0.000 0.845 57 N CB 0.405 38.826 38.487 -0.109 0.000 0.980 57 N HN -0.031 nan 8.380 nan 0.000 0.486 58 L N 1.514 122.569 121.223 -0.280 0.000 2.281 58 L HA 0.106 4.446 4.340 -0.000 0.000 0.285 58 L C 0.990 177.710 176.870 -0.250 0.000 1.074 58 L CA 0.504 55.151 54.840 -0.321 0.000 0.817 58 L CB 1.023 42.743 42.059 -0.564 0.000 1.168 58 L HN 0.108 nan 8.230 nan 0.000 0.434 59 D N 2.527 122.806 120.400 -0.202 0.000 2.157 59 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 59 D C 1.569 177.752 176.300 -0.195 0.000 1.004 59 D CA 2.120 56.009 54.000 -0.185 0.000 0.854 59 D CB 0.556 41.270 40.800 -0.143 0.000 0.936 59 D HN 0.663 nan 8.370 nan 0.000 0.446 60 S N -1.470 114.127 115.700 -0.171 0.000 2.500 60 S HA -0.100 4.370 4.470 -0.000 0.000 0.239 60 S C 1.468 175.989 174.600 -0.131 0.000 0.989 60 S CA 0.694 58.816 58.200 -0.130 0.000 0.951 60 S CB -0.153 62.992 63.200 -0.093 0.000 0.759 60 S HN 0.471 nan 8.310 nan 0.000 0.523 61 c N 1.743 120.235 118.600 -0.180 0.000 2.778 61 c HA 0.194 4.764 4.570 -0.000 0.000 0.294 61 c C 2.077 176.071 174.090 -0.160 0.000 1.331 61 c CA -0.925 55.315 56.329 -0.148 0.000 1.741 61 c CB -1.035 41.362 42.510 -0.189 0.000 2.106 61 c HN 0.674 nan 8.230 nan 0.000 0.603 62 K N 0.327 120.573 120.400 -0.256 0.000 2.280 62 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 62 K C 1.018 177.444 176.600 -0.290 0.000 1.047 62 K CA 1.649 57.741 56.287 -0.324 0.000 0.942 62 K CB -0.397 31.822 32.500 -0.467 0.000 0.739 62 K HN 0.482 nan 8.250 nan 0.000 0.457 63 F N 1.094 121.020 119.950 -0.041 0.000 2.765 63 F HA 0.168 4.694 4.527 -0.001 0.000 0.302 63 F C 0.558 176.342 175.800 -0.026 0.000 1.111 63 F CA -0.985 56.999 58.000 -0.028 0.000 1.359 63 F CB 0.496 39.484 39.000 -0.020 0.000 1.097 63 F HN -0.016 nan 8.300 nan 0.000 0.577 64 L N 1.184 122.465 121.223 0.095 0.000 2.315 64 L HA 0.242 4.582 4.340 -0.000 0.000 0.278 64 L C 0.914 177.792 176.870 0.014 0.000 1.088 64 L CA -0.150 54.714 54.840 0.040 0.000 0.899 64 L CB 0.667 42.718 42.059 -0.012 0.000 1.277 64 L HN 0.065 nan 8.230 nan 0.000 0.431 65 V N 0.318 120.255 119.914 0.037 0.000 3.354 65 V HA 0.176 4.296 4.120 -0.000 0.000 0.258 65 V C 0.923 177.027 176.094 0.016 0.000 1.159 65 V CA 0.649 62.963 62.300 0.023 0.000 1.125 65 V CB -0.342 31.505 31.823 0.039 0.000 0.774 65 V HN 0.715 nan 8.190 nan 0.000 0.464 66 D N 1.419 121.832 120.400 0.022 0.000 2.277 66 D HA 0.163 4.803 4.640 -0.000 0.000 0.279 66 D C 0.357 176.664 176.300 0.012 0.000 1.197 66 D CA 0.100 54.117 54.000 0.028 0.000 1.037 66 D CB 0.027 40.854 40.800 0.044 0.000 1.128 66 D HN 0.479 nan 8.370 nan 0.000 0.531 67 N N -0.269 118.452 118.700 0.035 0.000 2.443 67 N HA 0.170 4.910 4.740 -0.000 0.000 0.295 67 N C -2.237 173.243 175.510 -0.050 0.000 1.076 67 N CA -1.714 51.350 53.050 0.024 0.000 0.919 67 N CB 2.023 40.587 38.487 0.128 0.000 1.176 67 N HN -0.107 nan 8.380 nan 0.000 0.487 68 P HA -0.069 nan 4.420 nan 0.000 0.221 68 P C 0.530 177.658 177.300 -0.286 0.000 1.145 68 P CA 1.026 63.828 63.100 -0.496 0.000 0.795 68 P CB -0.049 30.843 31.700 -1.346 0.000 0.775 69 Y N -0.171 120.155 120.300 0.044 0.000 2.483 69 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 69 Y C 2.092 178.053 175.900 0.102 0.000 1.143 69 Y CA 1.589 59.801 58.100 0.187 0.000 1.289 69 Y CB -1.515 37.105 38.460 0.267 0.000 0.983 69 Y HN 0.102 nan 8.280 nan 0.000 0.556 70 T N -2.943 111.725 114.554 0.190 0.000 3.122 70 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 70 T C 0.279 175.030 174.700 0.086 0.000 1.067 70 T CA -0.190 61.996 62.100 0.144 0.000 0.966 70 T CB -0.185 68.753 68.868 0.117 0.000 1.002 70 T HN 0.111 nan 8.240 nan 0.000 0.542 71 E N 1.588 121.815 120.200 0.045 0.000 2.130 71 E HA 0.458 4.808 4.350 -0.000 0.000 0.284 71 E C -0.569 176.025 176.600 -0.010 0.000 1.018 71 E CA -0.291 56.126 56.400 0.029 0.000 0.817 71 E CB 0.977 30.684 29.700 0.012 0.000 1.078 71 E HN 0.122 nan 8.360 nan 0.000 0.396 72 S N 3.566 119.262 115.700 -0.008 0.000 2.565 72 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 72 S C -0.947 173.623 174.600 -0.050 0.000 1.326 72 S CA -0.386 57.753 58.200 -0.102 0.000 1.045 72 S CB 0.026 63.254 63.200 0.047 0.000 0.918 72 S HN 0.490 nan 8.310 nan 0.000 0.505 73 Y N 0.173 120.489 120.300 0.028 0.000 2.857 73 Y HA 0.797 5.347 4.550 -0.000 0.000 0.318 73 Y C -0.191 175.750 175.900 0.069 0.000 1.313 73 Y CA -1.598 56.524 58.100 0.036 0.000 1.117 73 Y CB 0.437 38.902 38.460 0.009 0.000 1.344 73 Y HN 0.430 nan 8.280 nan 0.000 0.525 74 S N 0.513 116.456 115.700 0.406 0.000 2.478 74 S HA 0.702 5.172 4.470 -0.000 0.000 0.312 74 S C -1.517 173.295 174.600 0.353 0.000 1.094 74 S CA -0.375 58.002 58.200 0.295 0.000 1.081 74 S CB 0.340 63.640 63.200 0.167 0.000 1.007 74 S HN 0.994 nan 8.310 nan 0.000 0.475 75 Y N 1.822 122.223 120.300 0.169 0.000 2.615 75 Y HA 0.817 5.367 4.550 -0.000 0.000 0.341 75 Y C -1.050 174.899 175.900 0.081 0.000 1.089 75 Y CA -0.712 57.457 58.100 0.115 0.000 1.049 75 Y CB 1.222 39.786 38.460 0.173 0.000 1.296 75 Y HN 0.581 nan 8.280 nan 0.000 0.470 76 S N 1.174 116.644 115.700 -0.384 0.000 2.595 76 S HA 0.649 5.119 4.470 -0.000 0.000 0.281 76 S C -1.914 172.489 174.600 -0.328 0.000 1.117 76 S CA -0.651 57.240 58.200 -0.515 0.000 0.873 76 S CB 1.668 64.755 63.200 -0.189 0.000 1.108 76 S HN 0.937 nan 8.310 nan 0.000 0.477 77 c N 2.258 120.700 118.600 -0.264 0.000 2.396 77 c HA 0.888 5.458 4.570 -0.000 0.000 0.321 77 c C -0.541 173.532 174.090 -0.028 0.000 1.233 77 c CA -0.196 56.106 56.329 -0.044 0.000 1.440 77 c CB 0.355 42.886 42.510 0.035 0.000 2.110 77 c HN 0.791 nan 8.230 nan 0.000 0.473 78 S N 5.520 121.222 115.700 0.003 0.000 2.649 78 S HA 0.475 4.945 4.470 -0.000 0.000 0.274 78 S C -0.474 174.134 174.600 0.013 0.000 1.176 78 S CA -0.359 57.843 58.200 0.003 0.000 0.988 78 S CB 0.327 63.524 63.200 -0.005 0.000 1.071 78 S HN 1.031 nan 8.310 nan 0.000 0.478 79 N N 2.982 121.691 118.700 0.014 0.000 2.735 79 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 79 N C 0.591 176.113 175.510 0.019 0.000 1.083 79 N CA 2.061 55.120 53.050 0.014 0.000 0.703 79 N CB -2.473 36.020 38.487 0.009 0.000 1.005 79 N HN 1.807 nan 8.380 nan 0.000 0.550 80 T N -4.934 109.637 114.554 0.029 0.000 5.221 80 T HA -0.319 4.031 4.350 -0.000 0.000 0.299 80 T C -0.259 174.463 174.700 0.037 0.000 1.489 80 T CA 1.702 63.823 62.100 0.035 0.000 2.593 80 T CB -1.108 67.775 68.868 0.025 0.000 1.859 80 T HN 0.482 nan 8.240 nan 0.000 0.982 81 E N 0.411 120.634 120.200 0.038 0.000 2.166 81 E HA 0.644 4.993 4.350 -0.000 0.000 0.275 81 E C 0.168 176.807 176.600 0.065 0.000 0.941 81 E CA -0.826 55.596 56.400 0.037 0.000 0.784 81 E CB 1.272 30.984 29.700 0.021 0.000 1.115 81 E HN 0.669 nan 8.360 nan 0.000 0.399 82 I N 2.387 123.005 120.570 0.080 0.000 2.359 82 I HA 0.212 4.382 4.170 -0.000 0.000 0.294 82 I C 0.173 176.354 176.117 0.107 0.000 0.987 82 I CA -0.328 61.063 61.300 0.151 0.000 1.225 82 I CB 1.633 39.710 38.000 0.127 0.000 1.366 82 I HN 0.165 nan 8.210 nan 0.000 0.466 83 T N 5.051 119.688 114.554 0.139 0.000 2.791 83 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 83 T C -0.511 174.254 174.700 0.109 0.000 0.999 83 T CA -0.306 61.840 62.100 0.076 0.000 0.952 83 T CB 0.638 69.521 68.868 0.026 0.000 0.938 83 T HN 0.522 nan 8.240 nan 0.000 0.444 84 c N 4.892 123.517 118.600 0.041 0.000 2.281 84 c HA 0.330 4.900 4.570 -0.000 0.000 0.336 84 c C 1.232 175.332 174.090 0.017 0.000 1.217 84 c CA -1.211 55.127 56.329 0.014 0.000 1.730 84 c CB -1.014 41.442 42.510 -0.090 0.000 2.338 84 c HN 0.804 nan 8.230 nan 0.000 0.521 85 N N 1.786 120.514 118.700 0.048 0.000 2.353 85 N HA -0.071 4.669 4.740 -0.000 0.000 0.248 85 N C 1.305 176.829 175.510 0.023 0.000 1.240 85 N CA 0.453 53.526 53.050 0.037 0.000 0.862 85 N CB 0.932 39.453 38.487 0.057 0.000 1.086 85 N HN 0.796 nan 8.380 nan 0.000 0.453 86 S N 3.246 118.956 115.700 0.017 0.000 2.419 86 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 86 S C 1.135 175.746 174.600 0.020 0.000 1.016 86 S CA 0.883 59.090 58.200 0.012 0.000 0.974 86 S CB 0.089 63.294 63.200 0.009 0.000 0.786 86 S HN 0.590 nan 8.310 nan 0.000 0.492 87 K N 1.559 121.976 120.400 0.028 0.000 2.458 87 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 87 K C -0.323 176.304 176.600 0.044 0.000 1.024 87 K CA -0.130 56.177 56.287 0.034 0.000 1.108 87 K CB -0.295 32.226 32.500 0.035 0.000 0.846 87 K HN 0.318 nan 8.250 nan 0.000 0.518 88 N N 2.657 121.385 118.700 0.047 0.000 2.492 88 N HA 0.013 4.753 4.740 -0.000 0.000 0.262 88 N C 0.193 175.731 175.510 0.047 0.000 1.202 88 N CA 0.303 53.388 53.050 0.058 0.000 0.926 88 N CB 0.469 38.988 38.487 0.054 0.000 1.078 88 N HN 0.083 nan 8.380 nan 0.000 0.454 89 N N 0.609 119.342 118.700 0.054 0.000 2.347 89 N HA 0.104 4.844 4.740 -0.000 0.000 0.253 89 N C 1.112 176.650 175.510 0.046 0.000 1.274 89 N CA -0.311 52.767 53.050 0.046 0.000 0.941 89 N CB 0.322 38.839 38.487 0.050 0.000 1.200 89 N HN 0.539 nan 8.380 nan 0.000 0.514 90 A N 0.172 123.015 122.820 0.038 0.000 1.877 90 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 90 A C 2.486 180.100 177.584 0.051 0.000 1.186 90 A CA 1.578 53.639 52.037 0.039 0.000 0.620 90 A CB -1.173 17.839 19.000 0.020 0.000 0.822 90 A HN 0.776 nan 8.150 nan 0.000 0.443 91 c N -0.446 118.171 118.600 0.029 0.000 2.398 91 c HA -0.162 4.408 4.570 -0.000 0.000 0.276 91 c C 2.676 176.807 174.090 0.069 0.000 1.222 91 c CA 1.872 58.214 56.329 0.021 0.000 1.746 91 c CB -1.326 41.182 42.510 -0.003 0.000 2.039 91 c HN 0.700 nan 8.230 nan 0.000 0.470 92 E N 0.696 120.940 120.200 0.073 0.000 2.077 92 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 92 E C 2.373 178.994 176.600 0.036 0.000 0.989 92 E CA 1.613 58.076 56.400 0.104 0.000 0.800 92 E CB -0.453 29.327 29.700 0.133 0.000 0.746 92 E HN 0.726 nan 8.360 nan 0.000 0.452 93 A N 0.343 123.180 122.820 0.028 0.000 1.883 93 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 93 A C 2.123 179.672 177.584 -0.059 0.000 1.186 93 A CA 1.480 53.501 52.037 -0.026 0.000 0.624 93 A CB -0.944 18.060 19.000 0.006 0.000 0.822 93 A HN 0.338 nan 8.150 nan 0.000 0.444 94 F N 0.490 120.370 119.950 -0.116 0.000 2.069 94 F HA -0.195 4.333 4.527 0.000 0.000 0.298 94 F C 2.082 177.776 175.800 -0.178 0.000 1.113 94 F CA 2.065 59.985 58.000 -0.133 0.000 1.214 94 F CB -0.261 38.670 39.000 -0.115 0.000 0.978 94 F HN 0.186 nan 8.300 nan 0.000 0.474 95 I N -0.941 119.672 120.570 0.072 0.000 2.179 95 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 95 I C 2.801 178.747 176.117 -0.285 0.000 1.088 95 I CA 1.258 62.526 61.300 -0.053 0.000 1.357 95 I CB -0.795 37.187 38.000 -0.030 0.000 1.051 95 I HN 0.379 nan 8.210 nan 0.000 0.409 96 c N 1.479 119.739 118.600 -0.567 0.000 2.401 96 c HA -0.217 4.353 4.570 -0.000 0.000 0.276 96 c C 2.541 176.300 174.090 -0.552 0.000 1.233 96 c CA 1.902 57.608 56.329 -1.038 0.000 1.753 96 c CB -1.561 40.369 42.510 -0.967 0.000 2.029 96 c HN 0.523 nan 8.230 nan 0.000 0.478 97 N N -0.693 117.758 118.700 -0.414 0.000 2.270 97 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 97 N C 1.676 176.959 175.510 -0.378 0.000 1.016 97 N CA 1.735 54.566 53.050 -0.366 0.000 0.870 97 N CB -0.252 38.011 38.487 -0.373 0.000 0.979 97 N HN 0.566 nan 8.380 nan 0.000 0.431 98 c N 0.610 118.960 118.600 -0.416 0.000 2.413 98 c HA -0.076 4.494 4.570 -0.000 0.000 0.277 98 c C 2.005 175.918 174.090 -0.294 0.000 1.265 98 c CA 0.620 56.723 56.329 -0.376 0.000 1.752 98 c CB -0.774 41.529 42.510 -0.344 0.000 1.998 98 c HN 0.481 nan 8.230 nan 0.000 0.489 99 D N -0.100 120.129 120.400 -0.284 0.000 2.162 99 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 99 D C 2.340 178.577 176.300 -0.105 0.000 0.967 99 D CA 0.727 54.565 54.000 -0.270 0.000 0.840 99 D CB -0.455 40.248 40.800 -0.161 0.000 0.972 99 D HN 0.431 nan 8.370 nan 0.000 0.482 100 R N 0.556 120.947 120.500 -0.182 0.000 2.073 100 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 100 R C 1.678 177.888 176.300 -0.151 0.000 1.134 100 R CA 1.194 57.206 56.100 -0.147 0.000 0.952 100 R CB 0.008 30.213 30.300 -0.158 0.000 0.850 100 R HN 0.031 nan 8.270 nan 0.000 0.433 101 N N 0.415 119.007 118.700 -0.180 0.000 2.137 101 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 101 N C 1.458 176.842 175.510 -0.210 0.000 1.017 101 N CA 1.709 54.652 53.050 -0.178 0.000 0.859 101 N CB -0.336 38.036 38.487 -0.192 0.000 1.002 101 N HN 0.348 nan 8.380 nan 0.000 0.428 102 A N 0.384 123.059 122.820 -0.242 0.000 1.897 102 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 102 A C 2.290 179.353 177.584 -0.868 0.000 1.181 102 A CA 1.638 53.386 52.037 -0.481 0.000 0.620 102 A CB -0.868 17.925 19.000 -0.345 0.000 0.821 102 A HN 0.292 nan 8.150 nan 0.000 0.443 103 A N 0.019 122.551 122.820 -0.480 0.000 1.933 103 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 103 A C 2.107 179.523 177.584 -0.279 0.000 1.175 103 A CA 1.453 53.221 52.037 -0.448 0.000 0.628 103 A CB -0.590 18.299 19.000 -0.184 0.000 0.814 103 A HN 0.490 nan 8.150 nan 0.000 0.444 104 I N -0.991 119.459 120.570 -0.199 0.000 2.179 104 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 104 I C 2.714 178.774 176.117 -0.096 0.000 1.088 104 I CA 1.260 62.492 61.300 -0.113 0.000 1.357 104 I CB -0.532 37.413 38.000 -0.091 0.000 1.051 104 I HN 0.551 nan 8.210 nan 0.000 0.409 105 c N 1.172 119.687 118.600 -0.142 0.000 2.413 105 c HA -0.239 4.331 4.570 -0.000 0.000 0.276 105 c C 2.853 176.973 174.090 0.050 0.000 1.236 105 c CA 0.774 57.064 56.329 -0.065 0.000 1.735 105 c CB -1.119 41.338 42.510 -0.088 0.000 2.031 105 c HN 0.437 nan 8.230 nan 0.000 0.474 106 F N 2.229 122.061 119.950 -0.196 0.000 2.154 106 F HA -0.116 4.410 4.527 -0.000 0.000 0.301 106 F C 2.854 178.546 175.800 -0.180 0.000 1.087 106 F CA 1.774 59.575 58.000 -0.333 0.000 1.274 106 F CB -1.607 36.956 39.000 -0.729 0.000 1.009 106 F HN 0.445 nan 8.300 nan 0.000 0.485 107 S N -0.692 115.047 115.700 0.065 0.000 2.481 107 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 107 S C 1.476 176.110 174.600 0.057 0.000 0.996 107 S CA 0.587 58.822 58.200 0.058 0.000 0.942 107 S CB -0.297 62.918 63.200 0.026 0.000 0.768 107 S HN 0.450 nan 8.310 nan 0.000 0.520 108 K N 0.659 121.089 120.400 0.050 0.000 2.380 108 K HA 0.421 4.741 4.320 -0.000 0.000 0.198 108 K C 0.414 177.049 176.600 0.059 0.000 1.070 108 K CA 0.302 56.616 56.287 0.045 0.000 1.040 108 K CB 0.669 33.183 32.500 0.024 0.000 0.903 108 K HN 0.377 nan 8.250 nan 0.000 0.549 109 A N 3.637 126.502 122.820 0.074 0.000 2.401 109 A HA 0.321 4.641 4.320 -0.000 0.000 0.259 109 A C -2.349 175.295 177.584 0.100 0.000 1.103 109 A CA -1.300 50.783 52.037 0.078 0.000 0.789 109 A CB -0.214 18.831 19.000 0.076 0.000 1.035 109 A HN -0.067 nan 8.150 nan 0.000 0.491 110 P HA 0.009 nan 4.420 nan 0.000 0.265 110 P C -1.068 176.328 177.300 0.160 0.000 1.193 110 P CA 0.527 63.700 63.100 0.123 0.000 0.765 110 P CB 0.106 31.864 31.700 0.098 0.000 0.823 111 Y N 3.052 123.391 120.300 0.064 0.000 2.367 111 Y HA 0.273 4.823 4.550 -0.000 0.000 0.342 111 Y C -0.014 175.965 175.900 0.133 0.000 0.979 111 Y CA -0.241 57.905 58.100 0.077 0.000 1.161 111 Y CB 0.492 38.970 38.460 0.030 0.000 1.155 111 Y HN 0.317 nan 8.280 nan 0.000 0.503 112 N N 6.261 125.027 118.700 0.110 0.000 2.621 112 N HA 0.170 4.909 4.740 -0.000 0.000 0.237 112 N C 0.679 176.154 175.510 -0.058 0.000 0.997 112 N CA -0.555 52.498 53.050 0.006 0.000 0.918 112 N CB 1.202 39.596 38.487 -0.155 0.000 1.122 112 N HN 0.625 nan 8.380 nan 0.000 0.510 113 K N 1.245 121.686 120.400 0.068 0.000 2.107 113 K HA -0.268 4.052 4.320 -0.000 0.000 0.211 113 K C 0.640 177.205 176.600 -0.058 0.000 1.049 113 K CA 1.698 58.038 56.287 0.089 0.000 0.927 113 K CB 0.169 32.718 32.500 0.080 0.000 0.714 113 K HN 0.519 nan 8.250 nan 0.000 0.452 114 E N -1.300 118.796 120.200 -0.173 0.000 2.478 114 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 114 E C 0.736 177.209 176.600 -0.212 0.000 1.046 114 E CA 0.962 57.243 56.400 -0.199 0.000 0.870 114 E CB -0.123 29.438 29.700 -0.232 0.000 0.818 114 E HN 0.547 nan 8.360 nan 0.000 0.527 115 H N -0.187 118.697 119.070 -0.310 0.000 2.551 115 H HA 0.177 4.733 4.556 -0.000 0.000 0.271 115 H C 0.389 175.286 175.328 -0.719 0.000 0.984 115 H CA -0.422 55.298 56.048 -0.547 0.000 1.164 115 H CB 0.463 29.791 29.762 -0.723 0.000 1.437 115 H HN -0.067 nan 8.280 nan 0.000 0.550 116 K N 1.667 121.865 120.400 -0.336 0.000 2.270 116 K HA -0.029 4.291 4.320 -0.000 0.000 0.276 116 K C 0.105 176.644 176.600 -0.100 0.000 1.023 116 K CA -0.149 56.026 56.287 -0.187 0.000 0.955 116 K CB 0.368 32.895 32.500 0.044 0.000 0.975 116 K HN 0.354 nan 8.250 nan 0.000 0.471 117 N N 2.726 121.393 118.700 -0.055 0.000 2.714 117 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 117 N C -1.060 174.432 175.510 -0.030 0.000 1.024 117 N CA -0.175 52.862 53.050 -0.021 0.000 0.726 117 N CB -0.494 37.993 38.487 0.000 0.000 0.908 117 N HN 0.378 nan 8.380 nan 0.000 0.542 118 L N 1.282 122.472 121.223 -0.054 0.000 2.426 118 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 118 L C 0.667 177.561 176.870 0.040 0.000 1.169 118 L CA 0.293 55.119 54.840 -0.024 0.000 0.836 118 L CB 0.783 42.798 42.059 -0.072 0.000 1.112 118 L HN 0.124 nan 8.230 nan 0.000 0.465 119 D N 2.190 122.665 120.400 0.124 0.000 2.429 119 D HA -0.053 4.587 4.640 -0.000 0.000 0.253 119 D C 1.173 177.539 176.300 0.111 0.000 1.294 119 D CA 0.575 54.651 54.000 0.125 0.000 1.063 119 D CB 0.669 41.574 40.800 0.175 0.000 1.096 119 D HN 0.774 nan 8.370 nan 0.000 0.516 120 T N 0.918 115.493 114.554 0.036 0.000 2.867 120 T HA -0.164 4.185 4.350 -0.000 0.000 0.268 120 T C 1.789 176.472 174.700 -0.027 0.000 1.057 120 T CA 0.707 62.809 62.100 0.003 0.000 1.136 120 T CB 0.151 68.999 68.868 -0.033 0.000 0.874 120 T HN 0.074 nan 8.240 nan 0.000 0.466 121 K N 1.146 121.522 120.400 -0.040 0.000 2.103 121 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 121 K C 2.295 178.826 176.600 -0.115 0.000 1.048 121 K CA 1.302 57.551 56.287 -0.064 0.000 0.930 121 K CB -0.207 32.259 32.500 -0.056 0.000 0.716 121 K HN 0.321 nan 8.250 nan 0.000 0.444 122 K N -1.142 119.152 120.400 -0.177 0.000 2.128 122 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 122 K C 1.049 177.357 176.600 -0.487 0.000 1.050 122 K CA 1.244 57.288 56.287 -0.404 0.000 0.966 122 K CB 0.029 32.154 32.500 -0.624 0.000 0.759 122 K HN 0.113 nan 8.250 nan 0.000 0.454 123 Y N -0.899 119.377 120.300 -0.039 0.000 2.467 123 Y HA 0.278 4.828 4.550 -0.000 0.000 0.250 123 Y C 0.379 176.248 175.900 -0.052 0.000 1.155 123 Y CA -0.773 57.300 58.100 -0.044 0.000 1.249 123 Y CB 0.252 38.681 38.460 -0.052 0.000 1.146 123 Y HN -0.050 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.622 118.600 0.036 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 124 c CB 0.000 42.468 42.510 -0.071 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568