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 1gd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTFTRcGLVH ELRKHGFEEN LMRNWVcLVE HESSRDTSKT NTNRNGSKDY DATA SEQUENCE GLFQINDRYW cSKGASPGKD cNVKcSDLLT DDITKAAKcA KKIYKRHRFD DATA SEQUENCE AWYGWKNHcQ GSLPDISSc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.418 176.600 -0.303 0.000 0.988 1 K CA 0.000 56.137 56.287 -0.250 0.000 0.838 1 K CB 0.000 32.285 32.500 -0.358 0.000 1.064 2 T N 4.177 118.555 114.554 -0.294 0.000 2.770 2 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 2 T C -0.656 173.894 174.700 -0.250 0.000 0.988 2 T CA -0.361 61.617 62.100 -0.203 0.000 0.957 2 T CB 0.028 68.835 68.868 -0.103 0.000 0.930 2 T HN 0.255 nan 8.240 nan 0.000 0.443 3 F N 2.315 122.222 119.950 -0.072 0.000 2.371 3 F HA 0.423 4.950 4.527 -0.000 0.000 0.329 3 F C 1.706 177.466 175.800 -0.067 0.000 1.107 3 F CA -0.751 57.206 58.000 -0.071 0.000 1.137 3 F CB 0.765 39.715 39.000 -0.084 0.000 1.214 3 F HN 0.474 nan 8.300 nan 0.000 0.536 4 T N -1.358 113.288 114.554 0.153 0.000 2.847 4 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 4 T C 1.282 176.019 174.700 0.062 0.000 0.984 4 T CA -0.789 61.350 62.100 0.065 0.000 0.988 4 T CB 1.204 70.094 68.868 0.036 0.000 1.040 4 T HN 0.723 nan 8.240 nan 0.000 0.528 5 R N -0.396 120.114 120.500 0.018 0.000 2.096 5 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 5 R C 2.018 178.316 176.300 -0.004 0.000 1.139 5 R CA 2.099 58.196 56.100 -0.004 0.000 0.952 5 R CB -0.953 29.340 30.300 -0.012 0.000 0.854 5 R HN 0.787 nan 8.270 nan 0.000 0.436 6 c N -0.113 118.495 118.600 0.014 0.000 2.464 6 c HA 0.125 4.695 4.570 -0.000 0.000 0.278 6 c C 2.616 176.733 174.090 0.045 0.000 1.375 6 c CA 0.477 56.820 56.329 0.024 0.000 1.761 6 c CB -0.963 41.566 42.510 0.031 0.000 1.944 6 c HN 0.806 nan 8.230 nan 0.000 0.509 7 G N 0.711 109.548 108.800 0.061 0.000 2.418 7 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 7 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 7 G C 1.521 176.429 174.900 0.013 0.000 1.158 7 G CA 0.899 46.064 45.100 0.108 0.000 0.771 7 G HN 0.457 nan 8.290 nan 0.000 0.545 8 L N 0.921 122.071 121.223 -0.121 0.000 2.017 8 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 8 L C 2.896 179.576 176.870 -0.317 0.000 1.073 8 L CA 1.542 56.096 54.840 -0.477 0.000 0.745 8 L CB -0.641 41.216 42.059 -0.336 0.000 0.894 8 L HN 0.073 nan 8.230 nan 0.000 0.432 9 V N -0.023 119.805 119.914 -0.144 0.000 2.392 9 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 9 V C 2.656 178.721 176.094 -0.049 0.000 1.059 9 V CA 2.023 64.269 62.300 -0.090 0.000 1.051 9 V CB -1.141 30.665 31.823 -0.029 0.000 0.658 9 V HN 0.685 nan 8.190 nan 0.000 0.455 10 H N 0.221 119.230 119.070 -0.100 0.000 2.299 10 H HA -0.127 4.429 4.556 -0.000 0.000 0.302 10 H C 2.380 177.662 175.328 -0.078 0.000 1.078 10 H CA 1.862 57.873 56.048 -0.061 0.000 1.323 10 H CB 0.114 29.863 29.762 -0.021 0.000 1.381 10 H HN 0.365 nan 8.280 nan 0.000 0.498 11 E N 0.493 120.757 120.200 0.107 0.000 2.077 11 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 11 E C 2.565 179.168 176.600 0.004 0.000 0.989 11 E CA 0.388 56.821 56.400 0.055 0.000 0.800 11 E CB -0.276 29.305 29.700 -0.198 0.000 0.746 11 E HN 0.303 nan 8.360 nan 0.000 0.452 12 L N 0.967 122.072 121.223 -0.196 0.000 2.042 12 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 12 L C 2.387 179.240 176.870 -0.028 0.000 1.076 12 L CA 1.547 56.209 54.840 -0.297 0.000 0.749 12 L CB -0.639 41.107 42.059 -0.521 0.000 0.893 12 L HN 0.041 nan 8.230 nan 0.000 0.432 13 R N -0.743 119.724 120.500 -0.055 0.000 2.081 13 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 13 R C 2.227 178.495 176.300 -0.054 0.000 1.131 13 R CA 1.246 57.322 56.100 -0.040 0.000 0.960 13 R CB -0.295 29.938 30.300 -0.110 0.000 0.856 13 R HN 0.255 nan 8.270 nan 0.000 0.436 14 K N -0.034 120.299 120.400 -0.111 0.000 2.281 14 K HA -0.141 4.178 4.320 -0.000 0.000 0.203 14 K C 0.783 177.218 176.600 -0.274 0.000 1.046 14 K CA 1.125 57.297 56.287 -0.191 0.000 0.938 14 K CB 0.120 32.507 32.500 -0.188 0.000 0.737 14 K HN 0.346 nan 8.250 nan 0.000 0.458 15 H N -1.247 117.857 119.070 0.056 0.000 2.487 15 H HA 0.133 4.689 4.556 -0.000 0.000 0.290 15 H C 0.652 176.035 175.328 0.092 0.000 1.081 15 H CA 0.595 56.707 56.048 0.107 0.000 1.116 15 H CB 0.943 30.822 29.762 0.195 0.000 1.560 15 H HN 0.444 nan 8.280 nan 0.000 0.548 16 G N 1.187 110.047 108.800 0.100 0.000 2.160 16 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 16 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 16 G C -0.147 174.727 174.900 -0.044 0.000 1.008 16 G CA -0.199 44.905 45.100 0.006 0.000 0.724 16 G HN 0.184 nan 8.290 nan 0.000 0.514 17 F N 1.464 121.334 119.950 -0.132 0.000 2.484 17 F HA 0.334 4.861 4.527 -0.000 0.000 0.360 17 F C 1.228 176.987 175.800 -0.068 0.000 1.101 17 F CA -0.767 57.119 58.000 -0.190 0.000 1.251 17 F CB 0.633 39.397 39.000 -0.393 0.000 1.132 17 F HN 0.054 nan 8.300 nan 0.000 0.570 18 E N 2.447 122.700 120.200 0.088 0.000 2.585 18 E HA -0.137 4.213 4.350 -0.000 0.000 0.252 18 E C 1.106 177.795 176.600 0.150 0.000 0.981 18 E CA 0.169 56.630 56.400 0.102 0.000 0.943 18 E CB 0.484 30.244 29.700 0.100 0.000 0.923 18 E HN 0.564 nan 8.360 nan 0.000 0.486 19 E N 3.975 124.234 120.200 0.098 0.000 2.160 19 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 19 E C 1.216 177.878 176.600 0.105 0.000 0.991 19 E CA 1.954 58.408 56.400 0.090 0.000 0.810 19 E CB -0.112 29.620 29.700 0.053 0.000 0.742 19 E HN 0.627 nan 8.360 nan 0.000 0.466 20 N N -1.031 117.731 118.700 0.103 0.000 2.467 20 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 20 N C 0.995 176.589 175.510 0.140 0.000 1.106 20 N CA 0.434 53.545 53.050 0.103 0.000 0.892 20 N CB 0.066 38.603 38.487 0.084 0.000 0.969 20 N HN 0.111 nan 8.380 nan 0.000 0.454 21 L N -0.685 120.655 121.223 0.194 0.000 2.693 21 L HA 0.404 4.744 4.340 -0.000 0.000 0.235 21 L C 1.648 178.722 176.870 0.340 0.000 1.127 21 L CA 0.172 55.167 54.840 0.259 0.000 0.914 21 L CB -0.282 41.950 42.059 0.288 0.000 1.193 21 L HN 0.182 nan 8.230 nan 0.000 0.502 22 M N -0.292 119.479 119.600 0.285 0.000 2.082 22 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 22 M C 2.204 178.611 176.300 0.179 0.000 1.069 22 M CA 1.805 57.259 55.300 0.256 0.000 1.102 22 M CB -0.272 32.413 32.600 0.142 0.000 1.336 22 M HN 0.112 nan 8.290 nan 0.000 0.404 23 R N -0.209 120.360 120.500 0.115 0.000 2.105 23 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 23 R C 1.969 178.295 176.300 0.043 0.000 1.135 23 R CA 1.504 57.645 56.100 0.068 0.000 0.967 23 R CB -1.419 28.912 30.300 0.052 0.000 0.861 23 R HN 0.571 nan 8.270 nan 0.000 0.442 24 N N 0.111 118.818 118.700 0.012 0.000 2.106 24 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 24 N C 1.814 177.166 175.510 -0.264 0.000 1.029 24 N CA 1.190 54.141 53.050 -0.164 0.000 0.848 24 N CB -0.308 37.939 38.487 -0.400 0.000 1.007 24 N HN 0.311 nan 8.380 nan 0.000 0.423 25 W N 1.378 122.590 121.300 -0.147 0.000 2.338 25 W HA -0.127 4.533 4.660 -0.000 0.000 0.304 25 W C 2.360 178.789 176.519 -0.150 0.000 1.212 25 W CA 0.363 57.626 57.345 -0.137 0.000 1.264 25 W CB -0.527 28.912 29.460 -0.036 0.000 1.142 25 W HN -0.164 nan 8.180 nan 0.000 0.512 26 V N -0.680 119.310 119.914 0.128 0.000 2.343 26 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 26 V C 2.142 178.253 176.094 0.029 0.000 1.051 26 V CA 1.707 64.023 62.300 0.027 0.000 1.036 26 V CB -1.175 30.656 31.823 0.014 0.000 0.654 26 V HN 0.431 nan 8.190 nan 0.000 0.451 27 c N -0.423 118.209 118.600 0.053 0.000 2.432 27 c HA -0.136 4.433 4.570 -0.000 0.000 0.277 27 c C 2.664 176.868 174.090 0.190 0.000 1.249 27 c CA 1.421 57.825 56.329 0.125 0.000 1.725 27 c CB -0.984 41.556 42.510 0.051 0.000 2.028 27 c HN 0.618 nan 8.230 nan 0.000 0.477 28 L N 0.397 121.675 121.223 0.092 0.000 1.970 28 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 28 L C 2.577 179.478 176.870 0.051 0.000 1.071 28 L CA 2.212 57.095 54.840 0.071 0.000 0.751 28 L CB -0.521 41.422 42.059 -0.194 0.000 0.889 28 L HN 0.274 nan 8.230 nan 0.000 0.432 29 V N 0.234 120.138 119.914 -0.016 0.000 2.287 29 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 29 V C 2.434 178.485 176.094 -0.071 0.000 1.053 29 V CA 2.252 64.494 62.300 -0.098 0.000 1.027 29 V CB -0.661 31.026 31.823 -0.227 0.000 0.646 29 V HN 0.521 nan 8.190 nan 0.000 0.447 30 E N -1.043 119.114 120.200 -0.073 0.000 2.153 30 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 30 E C 2.048 178.503 176.600 -0.241 0.000 0.988 30 E CA 1.149 57.455 56.400 -0.157 0.000 0.811 30 E CB -0.154 29.426 29.700 -0.200 0.000 0.746 30 E HN 0.711 nan 8.360 nan 0.000 0.466 31 H N -0.346 118.692 119.070 -0.053 0.000 2.544 31 H HA 0.096 4.652 4.556 -0.000 0.000 0.269 31 H C 1.590 176.928 175.328 0.017 0.000 0.970 31 H CA 0.571 56.577 56.048 -0.069 0.000 1.219 31 H CB 0.665 30.379 29.762 -0.079 0.000 1.421 31 H HN 0.130 nan 8.280 nan 0.000 0.555 32 E N 0.273 120.557 120.200 0.141 0.000 2.201 32 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 32 E C 1.533 178.189 176.600 0.093 0.000 0.957 32 E CA 0.796 57.298 56.400 0.169 0.000 0.858 32 E CB 0.495 30.333 29.700 0.230 0.000 0.816 32 E HN 0.360 nan 8.360 nan 0.000 0.475 33 S N -1.410 114.306 115.700 0.026 0.000 2.817 33 S HA 0.148 4.618 4.470 -0.000 0.000 0.262 33 S C 0.402 174.985 174.600 -0.029 0.000 1.051 33 S CA 0.147 58.349 58.200 0.004 0.000 1.185 33 S CB 0.652 63.853 63.200 0.002 0.000 1.152 33 S HN -0.072 nan 8.310 nan 0.000 0.653 34 S N 2.443 118.108 115.700 -0.058 0.000 3.635 34 S HA -0.180 4.290 4.470 -0.000 0.000 0.328 34 S C 0.364 174.937 174.600 -0.045 0.000 1.135 34 S CA 0.780 58.937 58.200 -0.072 0.000 0.942 34 S CB -1.639 61.525 63.200 -0.061 0.000 0.930 34 S HN 0.841 nan 8.310 nan 0.000 0.512 35 R N -0.960 119.513 120.500 -0.046 0.000 3.525 35 R HA -0.204 4.136 4.340 -0.000 0.000 0.276 35 R C -0.706 175.636 176.300 0.070 0.000 1.116 35 R CA 1.086 57.192 56.100 0.010 0.000 0.745 35 R CB -1.600 28.731 30.300 0.051 0.000 1.185 35 R HN 0.547 nan 8.270 nan 0.000 0.454 36 D N 0.144 120.553 120.400 0.014 0.000 2.381 36 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 36 D C 1.228 177.539 176.300 0.017 0.000 1.068 36 D CA -0.043 53.959 54.000 0.002 0.000 0.832 36 D CB 1.318 42.108 40.800 -0.016 0.000 1.101 36 D HN 0.169 nan 8.370 nan 0.000 0.515 37 T N -0.353 114.217 114.554 0.026 0.000 3.072 37 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 37 T C 1.329 176.062 174.700 0.055 0.000 1.127 37 T CA 0.954 63.088 62.100 0.056 0.000 1.107 37 T CB -0.081 68.830 68.868 0.071 0.000 0.910 37 T HN 0.237 nan 8.240 nan 0.000 0.513 38 S N -0.787 114.929 115.700 0.027 0.000 2.568 38 S HA 0.307 4.777 4.470 -0.000 0.000 0.232 38 S C 0.360 174.976 174.600 0.026 0.000 0.975 38 S CA -0.802 57.419 58.200 0.035 0.000 0.949 38 S CB -0.249 62.958 63.200 0.011 0.000 0.829 38 S HN 0.495 nan 8.310 nan 0.000 0.479 39 K N 2.434 122.848 120.400 0.023 0.000 2.298 39 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 39 K C -0.430 176.164 176.600 -0.010 0.000 1.032 39 K CA 0.213 56.503 56.287 0.005 0.000 0.958 39 K CB 0.523 33.028 32.500 0.007 0.000 0.978 39 K HN 0.445 nan 8.250 nan 0.000 0.472 40 T N 0.689 115.206 114.554 -0.060 0.000 2.900 40 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 40 T C -0.945 173.680 174.700 -0.125 0.000 1.044 40 T CA -1.068 60.935 62.100 -0.162 0.000 0.995 40 T CB 1.525 70.241 68.868 -0.253 0.000 1.072 40 T HN 0.604 nan 8.240 nan 0.000 0.473 41 N N 0.200 118.813 118.700 -0.145 0.000 2.260 41 N HA 0.527 5.267 4.740 -0.000 0.000 0.293 41 N C -1.478 173.974 175.510 -0.096 0.000 1.058 41 N CA -0.400 52.599 53.050 -0.084 0.000 0.824 41 N CB 2.373 40.841 38.487 -0.033 0.000 1.551 41 N HN 0.711 nan 8.380 nan 0.000 0.475 42 T N 2.418 116.931 114.554 -0.070 0.000 2.771 42 T HA 0.467 4.817 4.350 -0.000 0.000 0.281 42 T C -0.315 174.364 174.700 -0.036 0.000 0.982 42 T CA -0.709 61.357 62.100 -0.056 0.000 0.978 42 T CB 0.344 69.184 68.868 -0.048 0.000 0.930 42 T HN 0.438 nan 8.240 nan 0.000 0.447 43 N N 1.530 120.214 118.700 -0.026 0.000 2.491 43 N HA 0.344 5.084 4.740 -0.000 0.000 0.279 43 N C 1.244 176.745 175.510 -0.015 0.000 1.236 43 N CA -0.772 52.266 53.050 -0.020 0.000 0.982 43 N CB 0.834 39.316 38.487 -0.009 0.000 1.194 43 N HN 0.294 nan 8.380 nan 0.000 0.582 44 R N 1.160 121.653 120.500 -0.012 0.000 2.070 44 R HA -0.096 4.243 4.340 -0.000 0.000 0.233 44 R C 1.243 177.541 176.300 -0.004 0.000 1.137 44 R CA 1.735 57.831 56.100 -0.006 0.000 0.945 44 R CB -0.944 29.355 30.300 -0.001 0.000 0.845 44 R HN 0.746 nan 8.270 nan 0.000 0.430 45 N N -0.876 117.822 118.700 -0.002 0.000 2.635 45 N HA 0.022 4.762 4.740 -0.000 0.000 0.191 45 N C 0.844 176.346 175.510 -0.014 0.000 1.155 45 N CA 1.098 54.145 53.050 -0.006 0.000 0.927 45 N CB -0.033 38.451 38.487 -0.005 0.000 0.976 45 N HN 0.375 nan 8.380 nan 0.000 0.448 46 G N -1.252 107.541 108.800 -0.012 0.000 2.175 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 46 G C 0.099 174.992 174.900 -0.011 0.000 0.982 46 G CA 0.314 45.407 45.100 -0.012 0.000 0.641 46 G HN 0.853 nan 8.290 nan 0.000 0.527 47 S N -0.571 115.120 115.700 -0.015 0.000 2.646 47 S HA 0.798 5.268 4.470 -0.000 0.000 0.276 47 S C -0.151 174.457 174.600 0.012 0.000 1.222 47 S CA -0.416 57.783 58.200 -0.002 0.000 1.014 47 S CB 2.375 65.555 63.200 -0.033 0.000 0.991 47 S HN 0.418 nan 8.310 nan 0.000 0.533 48 K N 0.496 120.929 120.400 0.055 0.000 2.267 48 K HA 0.478 4.798 4.320 -0.000 0.000 0.246 48 K C -1.471 175.149 176.600 0.032 0.000 0.954 48 K CA -0.848 55.408 56.287 -0.051 0.000 0.824 48 K CB 1.275 33.623 32.500 -0.253 0.000 1.167 48 K HN 0.623 nan 8.250 nan 0.000 0.431 49 D N 1.593 121.944 120.400 -0.081 0.000 2.278 49 D HA 0.273 4.912 4.640 -0.000 0.000 0.245 49 D C -0.973 175.317 176.300 -0.018 0.000 1.052 49 D CA -0.212 53.855 54.000 0.113 0.000 0.834 49 D CB 1.077 41.954 40.800 0.128 0.000 1.194 49 D HN 0.260 nan 8.370 nan 0.000 0.481 50 Y N 0.417 120.806 120.300 0.148 0.000 2.409 50 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 50 Y C 1.337 177.335 175.900 0.163 0.000 1.033 50 Y CA -0.541 57.640 58.100 0.136 0.000 1.094 50 Y CB 1.681 40.216 38.460 0.125 0.000 1.210 50 Y HN 0.638 nan 8.280 nan 0.000 0.456 51 G N 1.700 110.656 108.800 0.260 0.000 2.633 51 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 51 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 51 G C 0.905 175.885 174.900 0.132 0.000 1.310 51 G CA 0.136 45.351 45.100 0.191 0.000 0.914 51 G HN 0.782 nan 8.290 nan 0.000 0.569 52 L N -1.185 120.064 121.223 0.043 0.000 2.034 52 L HA -0.135 4.205 4.340 -0.000 0.000 0.217 52 L C 2.591 179.293 176.870 -0.279 0.000 1.077 52 L CA 2.678 57.389 54.840 -0.214 0.000 0.769 52 L CB -0.444 41.297 42.059 -0.530 0.000 0.890 52 L HN 0.511 nan 8.230 nan 0.000 0.435 53 F N -1.217 118.833 119.950 0.166 0.000 2.693 53 F HA 0.133 4.660 4.527 -0.000 0.000 0.303 53 F C 0.762 176.834 175.800 0.454 0.000 1.097 53 F CA -0.495 57.669 58.000 0.273 0.000 1.330 53 F CB -0.085 39.119 39.000 0.340 0.000 1.067 53 F HN 0.037 nan 8.300 nan 0.000 0.565 54 Q N 1.090 121.158 119.800 0.447 0.000 2.443 54 Q HA -0.209 4.131 4.340 -0.000 0.000 0.337 54 Q C -0.182 176.082 176.000 0.439 0.000 1.401 54 Q CA 0.608 56.650 55.803 0.399 0.000 0.943 54 Q CB -1.794 27.164 28.738 0.366 0.000 1.177 54 Q HN 0.528 nan 8.270 nan 0.000 0.394 55 I N 0.970 121.801 120.570 0.435 0.000 2.529 55 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 55 I C 1.305 177.662 176.117 0.400 0.000 1.082 55 I CA -0.004 61.503 61.300 0.344 0.000 1.406 55 I CB 0.603 38.776 38.000 0.288 0.000 1.405 55 I HN 0.176 nan 8.210 nan 0.000 0.548 56 N N 4.489 123.439 118.700 0.417 0.000 2.524 56 N HA -0.001 4.739 4.740 -0.000 0.000 0.283 56 N C 0.390 176.077 175.510 0.295 0.000 1.142 56 N CA -0.351 52.928 53.050 0.382 0.000 0.984 56 N CB 1.346 40.039 38.487 0.343 0.000 1.155 56 N HN 0.576 nan 8.380 nan 0.000 0.467 57 D N 2.405 122.928 120.400 0.204 0.000 2.097 57 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 57 D C 1.654 177.905 176.300 -0.083 0.000 0.989 57 D CA 1.380 55.440 54.000 0.100 0.000 0.827 57 D CB 0.277 41.150 40.800 0.122 0.000 0.966 57 D HN 0.558 nan 8.370 nan 0.000 0.456 58 R N -0.798 119.536 120.500 -0.277 0.000 2.073 58 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 58 R C 2.076 178.035 176.300 -0.570 0.000 1.134 58 R CA 1.248 57.023 56.100 -0.542 0.000 0.952 58 R CB -0.169 29.522 30.300 -1.015 0.000 0.850 58 R HN 0.350 nan 8.270 nan 0.000 0.433 59 Y N -3.037 117.116 120.300 -0.246 0.000 2.558 59 Y HA 0.080 4.629 4.550 -0.000 0.000 0.273 59 Y C 1.431 176.885 175.900 -0.743 0.000 1.100 59 Y CA -0.384 57.352 58.100 -0.607 0.000 1.276 59 Y CB -0.167 37.694 38.460 -0.999 0.000 1.196 59 Y HN 0.054 nan 8.280 nan 0.000 0.527 60 W N -0.507 120.865 121.300 0.119 0.000 2.792 60 W HA 0.333 4.993 4.660 -0.000 0.000 0.262 60 W C 0.333 176.865 176.519 0.022 0.000 1.212 60 W CA -0.209 57.182 57.345 0.076 0.000 1.433 60 W CB 0.174 29.684 29.460 0.084 0.000 1.004 60 W HN -0.029 nan 8.180 nan 0.000 0.608 61 c N -0.115 118.581 118.600 0.159 0.000 2.994 61 c HA 0.855 5.425 4.570 -0.000 0.000 0.304 61 c C 0.362 174.431 174.090 -0.035 0.000 1.273 61 c CA -1.161 55.190 56.329 0.036 0.000 1.537 61 c CB 0.959 43.443 42.510 -0.044 0.000 2.001 61 c HN 0.127 nan 8.230 nan 0.000 0.471 62 S N 0.606 116.277 115.700 -0.048 0.000 2.525 62 S HA 0.461 4.931 4.470 -0.000 0.000 0.290 62 S C 0.188 174.746 174.600 -0.070 0.000 1.152 62 S CA -0.754 57.417 58.200 -0.049 0.000 1.072 62 S CB 1.121 64.305 63.200 -0.027 0.000 1.027 62 S HN 0.845 nan 8.310 nan 0.000 0.500 63 K N 1.534 121.908 120.400 -0.043 0.000 2.487 63 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 63 K C 1.279 177.876 176.600 -0.005 0.000 1.027 63 K CA 0.299 56.575 56.287 -0.018 0.000 1.054 63 K CB -0.275 32.245 32.500 0.033 0.000 0.824 63 K HN 0.751 nan 8.250 nan 0.000 0.510 64 G N 0.659 109.453 108.800 -0.011 0.000 2.525 64 G HA2 0.201 4.160 3.960 -0.000 0.000 0.276 64 G HA3 0.201 4.160 3.960 -0.000 0.000 0.276 64 G C 0.602 175.501 174.900 -0.002 0.000 1.388 64 G CA 0.090 45.187 45.100 -0.003 0.000 1.050 64 G HN 0.181 nan 8.290 nan 0.000 0.520 65 A N -1.388 121.433 122.820 0.001 0.000 2.303 65 A HA 0.531 4.851 4.320 -0.000 0.000 0.217 65 A C 1.241 178.826 177.584 0.002 0.000 1.205 65 A CA 0.796 52.836 52.037 0.004 0.000 0.875 65 A CB -0.002 19.002 19.000 0.006 0.000 0.910 65 A HN 0.634 nan 8.150 nan 0.000 0.501 66 S N 1.456 117.156 115.700 -0.000 0.000 2.472 66 S HA 0.574 5.044 4.470 -0.000 0.000 0.303 66 S C -2.934 171.665 174.600 -0.001 0.000 1.099 66 S CA -1.841 56.360 58.200 0.001 0.000 1.077 66 S CB 1.211 64.412 63.200 0.001 0.000 1.031 66 S HN 0.191 nan 8.310 nan 0.000 0.487 67 P HA 0.413 nan 4.420 nan 0.000 0.271 67 P C -0.015 177.288 177.300 0.005 0.000 1.216 67 P CA 0.032 63.135 63.100 0.004 0.000 0.776 67 P CB 0.860 32.566 31.700 0.011 0.000 0.881 68 G N 0.611 109.415 108.800 0.007 0.000 2.561 68 G HA2 0.521 4.481 3.960 -0.000 0.000 0.310 68 G HA3 0.521 4.481 3.960 -0.000 0.000 0.310 68 G C -1.314 173.595 174.900 0.015 0.000 1.292 68 G CA -0.704 44.400 45.100 0.007 0.000 0.811 68 G HN 0.467 nan 8.290 nan 0.000 0.482 69 K N -1.610 118.790 120.400 0.001 0.000 1.004 69 K HA -0.145 4.175 4.320 -0.000 0.000 0.819 69 K C 0.466 177.081 176.600 0.024 0.000 2.144 69 K CA 0.974 57.256 56.287 -0.008 0.000 1.464 69 K CB -0.853 31.644 32.500 -0.005 0.000 2.730 69 K HN 0.633 nan 8.250 nan 0.000 0.209 70 D N -0.106 120.293 120.400 -0.003 0.000 2.271 70 D HA -0.095 4.544 4.640 -0.000 0.000 0.207 70 D C 1.488 177.927 176.300 0.230 0.000 0.983 70 D CA 1.358 55.401 54.000 0.071 0.000 0.878 70 D CB -0.069 40.673 40.800 -0.096 0.000 0.920 70 D HN 0.440 nan 8.370 nan 0.000 0.479 71 c N -0.288 118.472 118.600 0.267 0.000 2.791 71 c HA 0.182 4.751 4.570 -0.000 0.000 0.270 71 c C 0.758 174.919 174.090 0.119 0.000 1.257 71 c CA -0.443 56.019 56.329 0.221 0.000 1.699 71 c CB -1.660 40.994 42.510 0.240 0.000 1.904 71 c HN 0.482 nan 8.230 nan 0.000 0.603 72 N N 0.438 119.193 118.700 0.092 0.000 2.714 72 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 72 N C -0.758 174.779 175.510 0.046 0.000 1.024 72 N CA 0.377 53.459 53.050 0.053 0.000 0.726 72 N CB -0.460 38.054 38.487 0.045 0.000 0.908 72 N HN 0.397 nan 8.380 nan 0.000 0.542 73 V N 0.713 120.654 119.914 0.045 0.000 3.147 73 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 73 V C -1.050 175.046 176.094 0.003 0.000 1.209 73 V CA -0.869 61.449 62.300 0.029 0.000 1.023 73 V CB 2.073 33.922 31.823 0.043 0.000 1.059 73 V HN 0.193 nan 8.190 nan 0.000 0.435 74 K N 3.036 123.429 120.400 -0.012 0.000 2.234 74 K HA 0.345 4.665 4.320 -0.000 0.000 0.282 74 K C 0.794 177.338 176.600 -0.093 0.000 1.039 74 K CA -0.233 56.028 56.287 -0.044 0.000 0.928 74 K CB 1.028 33.514 32.500 -0.024 0.000 1.039 74 K HN 0.768 nan 8.250 nan 0.000 0.470 75 c N 1.165 119.640 118.600 -0.210 0.000 2.403 75 c HA -0.192 4.378 4.570 -0.000 0.000 0.277 75 c C 2.726 176.653 174.090 -0.271 0.000 1.248 75 c CA 1.640 57.691 56.329 -0.463 0.000 1.762 75 c CB -1.111 40.748 42.510 -1.084 0.000 2.014 75 c HN 1.024 nan 8.230 nan 0.000 0.486 76 S N 0.788 116.421 115.700 -0.111 0.000 2.442 76 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 76 S C 1.106 175.727 174.600 0.036 0.000 1.007 76 S CA 1.752 59.964 58.200 0.020 0.000 0.965 76 S CB -0.492 62.728 63.200 0.033 0.000 0.773 76 S HN 0.557 nan 8.310 nan 0.000 0.504 77 D N 1.244 121.652 120.400 0.013 0.000 2.363 77 D HA 0.154 4.794 4.640 -0.000 0.000 0.226 77 D C 1.033 177.370 176.300 0.061 0.000 1.020 77 D CA 0.433 54.455 54.000 0.036 0.000 0.892 77 D CB -0.041 40.775 40.800 0.027 0.000 0.900 77 D HN 0.479 nan 8.370 nan 0.000 0.531 78 L N -0.253 121.014 121.223 0.074 0.000 2.769 78 L HA 0.125 4.465 4.340 -0.000 0.000 0.240 78 L C 0.801 177.774 176.870 0.173 0.000 1.163 78 L CA -0.043 54.877 54.840 0.134 0.000 0.962 78 L CB 0.650 42.799 42.059 0.151 0.000 1.258 78 L HN -0.091 nan 8.230 nan 0.000 0.513 79 L N -0.045 121.265 121.223 0.146 0.000 2.959 79 L HA 0.207 4.547 4.340 -0.000 0.000 0.259 79 L C 1.162 178.086 176.870 0.090 0.000 1.185 79 L CA 0.459 55.383 54.840 0.139 0.000 0.998 79 L CB -0.358 41.794 42.059 0.156 0.000 1.337 79 L HN 0.204 nan 8.230 nan 0.000 0.555 80 T N -4.906 109.699 114.554 0.084 0.000 2.847 80 T HA 0.252 4.602 4.350 -0.000 0.000 0.279 80 T C 0.866 175.601 174.700 0.058 0.000 0.984 80 T CA -0.483 61.654 62.100 0.061 0.000 0.988 80 T CB 1.669 70.573 68.868 0.060 0.000 1.040 80 T HN -0.094 nan 8.240 nan 0.000 0.528 81 D N -0.148 120.272 120.400 0.035 0.000 2.183 81 D HA 0.004 4.644 4.640 -0.000 0.000 0.203 81 D C 0.529 176.878 176.300 0.082 0.000 0.969 81 D CA 0.937 54.947 54.000 0.017 0.000 0.842 81 D CB -0.091 40.694 40.800 -0.024 0.000 0.957 81 D HN 0.673 nan 8.370 nan 0.000 0.484 82 D N 0.643 121.094 120.400 0.086 0.000 2.348 82 D HA 0.019 4.659 4.640 -0.000 0.000 0.253 82 D C 1.024 177.386 176.300 0.103 0.000 1.161 82 D CA -0.222 53.846 54.000 0.114 0.000 0.876 82 D CB 0.846 41.703 40.800 0.096 0.000 1.160 82 D HN 0.189 nan 8.370 nan 0.000 0.459 83 I N 1.373 121.993 120.570 0.085 0.000 3.904 83 I HA 0.073 4.243 4.170 -0.000 0.000 0.333 83 I C 1.769 177.799 176.117 -0.146 0.000 1.361 83 I CA -0.278 61.029 61.300 0.010 0.000 1.116 83 I CB 0.064 38.067 38.000 0.005 0.000 1.028 83 I HN 0.257 nan 8.210 nan 0.000 0.398 84 T N -0.038 114.451 114.554 -0.108 0.000 2.746 84 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 84 T C 1.744 176.431 174.700 -0.022 0.000 1.039 84 T CA 1.589 63.634 62.100 -0.092 0.000 1.142 84 T CB -0.283 68.695 68.868 0.183 0.000 0.866 84 T HN 0.483 nan 8.240 nan 0.000 0.444 85 K N 0.794 121.206 120.400 0.021 0.000 2.057 85 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 85 K C 2.799 179.415 176.600 0.026 0.000 1.050 85 K CA 1.091 57.396 56.287 0.030 0.000 0.935 85 K CB -0.424 32.103 32.500 0.045 0.000 0.715 85 K HN 0.478 nan 8.250 nan 0.000 0.439 86 A N 1.386 124.242 122.820 0.060 0.000 1.930 86 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 86 A C 2.328 179.867 177.584 -0.075 0.000 1.175 86 A CA 1.763 53.865 52.037 0.108 0.000 0.627 86 A CB -0.594 18.592 19.000 0.311 0.000 0.815 86 A HN 0.329 nan 8.150 nan 0.000 0.443 87 A N -0.019 122.762 122.820 -0.066 0.000 1.902 87 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 87 A C 2.105 179.593 177.584 -0.161 0.000 1.181 87 A CA 1.661 53.620 52.037 -0.130 0.000 0.623 87 A CB -0.379 18.611 19.000 -0.016 0.000 0.818 87 A HN 0.484 nan 8.150 nan 0.000 0.443 88 K N -0.837 119.505 120.400 -0.096 0.000 2.097 88 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 88 K C 2.129 178.675 176.600 -0.091 0.000 1.050 88 K CA 1.295 57.531 56.287 -0.085 0.000 0.938 88 K CB -0.631 31.853 32.500 -0.026 0.000 0.718 88 K HN 0.592 nan 8.250 nan 0.000 0.442 89 c N 1.031 119.581 118.600 -0.083 0.000 2.457 89 c HA 0.063 4.633 4.570 -0.000 0.000 0.278 89 c C 2.888 176.892 174.090 -0.145 0.000 1.309 89 c CA 0.905 57.194 56.329 -0.066 0.000 1.735 89 c CB -0.791 41.715 42.510 -0.006 0.000 1.992 89 c HN 0.507 nan 8.230 nan 0.000 0.493 90 A N 0.389 123.065 122.820 -0.239 0.000 1.902 90 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 90 A C 2.261 179.874 177.584 0.048 0.000 1.181 90 A CA 1.594 53.535 52.037 -0.159 0.000 0.623 90 A CB -0.571 17.857 19.000 -0.953 0.000 0.818 90 A HN 0.729 nan 8.150 nan 0.000 0.443 91 K N -0.456 119.857 120.400 -0.144 0.000 2.211 91 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 91 K C 2.088 178.702 176.600 0.023 0.000 1.050 91 K CA 1.473 57.700 56.287 -0.101 0.000 0.945 91 K CB -0.101 32.207 32.500 -0.320 0.000 0.732 91 K HN 0.541 nan 8.250 nan 0.000 0.451 92 K N 1.300 121.684 120.400 -0.027 0.000 2.103 92 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 92 K C 1.954 178.524 176.600 -0.051 0.000 1.052 92 K CA 0.676 56.959 56.287 -0.007 0.000 0.945 92 K CB 0.095 32.610 32.500 0.025 0.000 0.722 92 K HN 0.011 nan 8.250 nan 0.000 0.443 93 I N 0.227 120.668 120.570 -0.215 0.000 2.315 93 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 93 I C 2.188 178.289 176.117 -0.028 0.000 1.117 93 I CA 0.958 61.998 61.300 -0.432 0.000 1.404 93 I CB -0.302 37.178 38.000 -0.866 0.000 1.071 93 I HN 0.216 nan 8.210 nan 0.000 0.419 94 Y N 2.152 122.503 120.300 0.085 0.000 2.200 94 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 94 Y C 2.604 178.467 175.900 -0.062 0.000 1.137 94 Y CA 1.695 59.840 58.100 0.074 0.000 1.163 94 Y CB -0.196 38.356 38.460 0.152 0.000 0.988 94 Y HN -0.041 nan 8.280 nan 0.000 0.518 95 K N 0.395 120.779 120.400 -0.027 0.000 2.211 95 K HA -0.248 4.072 4.320 -0.000 0.000 0.204 95 K C 2.306 178.775 176.600 -0.218 0.000 1.047 95 K CA 1.699 57.910 56.287 -0.126 0.000 0.935 95 K CB -0.169 32.322 32.500 -0.014 0.000 0.728 95 K HN 0.383 nan 8.250 nan 0.000 0.452 96 R N -1.345 119.039 120.500 -0.193 0.000 2.195 96 R HA 0.024 4.364 4.340 -0.000 0.000 0.197 96 R C 1.014 177.010 176.300 -0.507 0.000 0.990 96 R CA 0.469 56.389 56.100 -0.300 0.000 1.048 96 R CB 0.356 30.528 30.300 -0.214 0.000 0.997 96 R HN 0.309 nan 8.270 nan 0.000 0.502 97 H N -0.511 118.440 119.070 -0.198 0.000 3.058 97 H HA 0.286 4.842 4.556 -0.000 0.000 0.266 97 H C 0.101 175.251 175.328 -0.298 0.000 1.135 97 H CA -0.208 55.726 56.048 -0.190 0.000 1.174 97 H CB 1.013 30.699 29.762 -0.126 0.000 1.581 97 H HN -0.012 nan 8.280 nan 0.000 0.553 98 R N -0.849 119.351 120.500 -0.500 0.000 3.938 98 R HA -0.241 4.099 4.340 -0.000 0.000 0.421 98 R C 0.131 176.185 176.300 -0.411 0.000 0.241 98 R CA 1.308 56.887 56.100 -0.869 0.000 1.341 98 R CB -1.605 28.385 30.300 -0.517 0.000 1.049 98 R HN 0.120 nan 8.270 nan 0.000 0.540 99 F N 0.569 120.326 119.950 -0.321 0.000 2.797 99 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 99 F C 1.466 177.141 175.800 -0.209 0.000 1.130 99 F CA 0.831 58.511 58.000 -0.534 0.000 1.387 99 F CB -0.119 37.624 39.000 -2.095 0.000 1.107 99 F HN 0.391 nan 8.300 nan 0.000 0.577 100 D N 0.149 120.591 120.400 0.071 0.000 2.310 100 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 100 D C 2.260 178.650 176.300 0.151 0.000 0.965 100 D CA 0.911 55.029 54.000 0.196 0.000 0.879 100 D CB -0.077 40.807 40.800 0.141 0.000 0.921 100 D HN 0.202 nan 8.370 nan 0.000 0.510 101 A N -0.063 122.777 122.820 0.034 0.000 2.121 101 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 101 A C 0.350 177.810 177.584 -0.207 0.000 1.154 101 A CA 0.385 52.264 52.037 -0.263 0.000 0.679 101 A CB -0.102 18.490 19.000 -0.679 0.000 0.795 101 A HN 0.219 nan 8.150 nan 0.000 0.458 102 W N -0.896 120.522 121.300 0.196 0.000 2.329 102 W HA 0.325 4.985 4.660 -0.000 0.000 0.312 102 W C 0.730 177.461 176.519 0.353 0.000 1.054 102 W CA -1.049 56.466 57.345 0.283 0.000 1.245 102 W CB 0.394 30.031 29.460 0.294 0.000 1.255 102 W HN 0.437 nan 8.180 nan 0.000 0.436 103 Y N 3.245 123.770 120.300 0.376 0.000 2.097 103 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 103 Y C 2.199 178.288 175.900 0.315 0.000 1.152 103 Y CA 2.814 61.086 58.100 0.286 0.000 1.136 103 Y CB -0.571 38.017 38.460 0.213 0.000 0.975 103 Y HN 0.478 nan 8.280 nan 0.000 0.498 104 G N -0.848 108.353 108.800 0.669 0.000 2.469 104 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.219 104 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.219 104 G C 1.486 176.603 174.900 0.362 0.000 1.150 104 G CA 1.026 46.453 45.100 0.546 0.000 0.763 104 G HN 0.700 nan 8.290 nan 0.000 0.561 105 W N 0.954 122.357 121.300 0.172 0.000 2.407 105 W HA 0.094 4.754 4.660 0.000 0.000 0.305 105 W C 2.665 179.168 176.519 -0.028 0.000 1.196 105 W CA 1.544 58.891 57.345 0.004 0.000 1.311 105 W CB -0.060 29.388 29.460 -0.021 0.000 1.135 105 W HN 0.114 nan 8.180 nan 0.000 0.514 106 K N 0.304 120.899 120.400 0.326 0.000 2.127 106 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 106 K C 0.647 177.075 176.600 -0.286 0.000 1.047 106 K CA 1.854 58.176 56.287 0.059 0.000 0.927 106 K CB -0.635 31.937 32.500 0.119 0.000 0.716 106 K HN 0.478 nan 8.250 nan 0.000 0.450 107 N N -1.643 116.861 118.700 -0.327 0.000 2.599 107 N HA 0.032 4.772 4.740 -0.000 0.000 0.309 107 N C -0.382 174.747 175.510 -0.635 0.000 1.743 107 N CA -0.377 52.401 53.050 -0.454 0.000 0.918 107 N CB 0.729 38.920 38.487 -0.492 0.000 1.339 107 N HN 0.160 nan 8.380 nan 0.000 0.493 108 H N -0.921 117.903 119.070 -0.411 0.000 3.672 108 H HA 0.168 4.724 4.556 -0.000 0.000 0.244 108 H C 0.049 175.023 175.328 -0.590 0.000 1.046 108 H CA -0.051 55.685 56.048 -0.520 0.000 1.111 108 H CB 0.600 29.855 29.762 -0.845 0.000 1.280 108 H HN 0.341 nan 8.280 nan 0.000 0.754 109 c N 2.175 120.429 118.600 -0.576 0.000 2.863 109 c HA 0.268 4.837 4.570 -0.000 0.000 0.284 109 c C 1.824 175.482 174.090 -0.720 0.000 1.426 109 c CA -0.300 55.639 56.329 -0.649 0.000 1.782 109 c CB 0.094 42.094 42.510 -0.850 0.000 2.554 109 c HN 0.354 nan 8.230 nan 0.000 0.566 110 Q N 1.112 120.568 119.800 -0.573 0.000 2.302 110 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 110 Q C 1.659 177.507 176.000 -0.253 0.000 0.936 110 Q CA 1.063 56.598 55.803 -0.446 0.000 0.886 110 Q CB -0.046 28.466 28.738 -0.377 0.000 0.986 110 Q HN 0.726 nan 8.270 nan 0.000 0.487 111 G N 0.089 108.761 108.800 -0.213 0.000 3.286 111 G HA2 0.130 4.090 3.960 -0.000 0.000 0.173 111 G HA3 0.130 4.090 3.960 -0.000 0.000 0.173 111 G C -0.140 174.698 174.900 -0.103 0.000 1.704 111 G CA -0.226 44.797 45.100 -0.130 0.000 1.041 111 G HN 0.189 nan 8.290 nan 0.000 0.561 112 S N -0.599 115.058 115.700 -0.071 0.000 2.576 112 S HA 0.476 4.946 4.470 -0.000 0.000 0.276 112 S C 0.000 174.573 174.600 -0.045 0.000 1.339 112 S CA -0.434 57.739 58.200 -0.045 0.000 1.039 112 S CB 0.011 63.196 63.200 -0.025 0.000 0.902 112 S HN 0.289 nan 8.310 nan 0.000 0.516 113 L N 4.052 125.259 121.223 -0.027 0.000 2.334 113 L HA 0.504 4.844 4.340 -0.000 0.000 0.270 113 L C -2.042 174.832 176.870 0.005 0.000 1.018 113 L CA -2.419 52.412 54.840 -0.015 0.000 0.811 113 L CB 0.753 42.807 42.059 -0.008 0.000 1.271 113 L HN 0.462 nan 8.230 nan 0.000 0.443 114 P HA -0.046 nan 4.420 nan 0.000 0.266 114 P C -1.075 176.232 177.300 0.012 0.000 1.193 114 P CA -0.099 63.009 63.100 0.015 0.000 0.770 114 P CB 0.331 32.040 31.700 0.015 0.000 0.836 115 D N 2.380 122.785 120.400 0.008 0.000 2.339 115 D HA 0.101 4.741 4.640 -0.000 0.000 0.241 115 D C 0.463 176.768 176.300 0.009 0.000 1.183 115 D CA -0.268 53.738 54.000 0.009 0.000 0.859 115 D CB -0.010 40.793 40.800 0.006 0.000 1.067 115 D HN 0.337 nan 8.370 nan 0.000 0.484 116 I N 1.059 121.637 120.570 0.013 0.000 3.856 116 I HA 0.163 4.333 4.170 -0.000 0.000 0.330 116 I C 1.089 177.214 176.117 0.015 0.000 1.546 116 I CA -0.447 60.861 61.300 0.013 0.000 1.132 116 I CB 0.183 38.193 38.000 0.016 0.000 1.157 116 I HN 0.152 nan 8.210 nan 0.000 0.440 117 S N -0.246 115.462 115.700 0.014 0.000 2.474 117 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 117 S C 1.652 176.260 174.600 0.013 0.000 0.997 117 S CA 1.050 59.258 58.200 0.014 0.000 0.949 117 S CB -0.367 62.840 63.200 0.012 0.000 0.766 117 S HN 0.519 nan 8.310 nan 0.000 0.517 118 S N 0.554 116.261 115.700 0.012 0.000 2.496 118 S HA 0.206 4.676 4.470 -0.000 0.000 0.224 118 S C 1.010 175.620 174.600 0.017 0.000 0.996 118 S CA 0.035 58.242 58.200 0.012 0.000 0.927 118 S CB -0.465 62.741 63.200 0.010 0.000 0.774 118 S HN 0.646 nan 8.310 nan 0.000 0.524 119 c N 0.000 118.611 118.600 0.019 0.000 2.653 119 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 119 c CA 0.000 56.345 56.329 0.026 0.000 1.963 119 c CB 0.000 42.524 42.510 0.023 0.000 2.134 119 c HN 0.000 nan 8.230 nan 0.000 0.568