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 4p2p_1_A 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 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 2 L N 1.496 122.894 121.223 0.293 0.000 2.021 2 L HA -0.151 4.189 4.340 0.000 0.000 0.215 2 L C 2.385 179.381 176.870 0.211 0.000 1.074 2 L CA 3.428 58.462 54.840 0.324 0.000 0.760 2 L CB -0.413 41.703 42.059 0.096 0.000 0.889 2 L HN 0.988 nan 8.230 nan 0.000 0.433 3 W N -0.663 120.715 121.300 0.131 0.000 2.392 3 W HA -0.164 4.496 4.660 -0.000 0.000 0.279 3 W C 1.718 178.306 176.519 0.116 0.000 1.225 3 W CA 0.942 58.347 57.345 0.101 0.000 1.233 3 W CB -1.184 28.317 29.460 0.069 0.000 1.122 3 W HN 0.373 nan 8.180 nan 0.000 0.561 4 Q N -0.504 118.863 119.800 -0.722 0.000 2.269 4 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 4 Q C 2.135 178.015 176.000 -0.199 0.000 0.946 4 Q CA 1.081 56.455 55.803 -0.714 0.000 0.877 4 Q CB -0.522 27.586 28.738 -1.051 0.000 0.963 4 Q HN 0.138 nan 8.270 nan 0.000 0.472 5 F N 2.032 121.879 119.950 -0.172 0.000 2.084 5 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 5 F C 1.998 177.773 175.800 -0.042 0.000 1.111 5 F CA 1.426 59.388 58.000 -0.064 0.000 1.224 5 F CB -0.152 38.907 39.000 0.100 0.000 0.991 5 F HN -0.145 nan 8.300 nan 0.000 0.471 6 R N -0.012 120.452 120.500 -0.061 0.000 2.096 6 R HA -0.203 4.138 4.340 0.000 0.000 0.240 6 R C 2.542 178.827 176.300 -0.024 0.000 1.139 6 R CA 2.001 58.050 56.100 -0.085 0.000 0.952 6 R CB -1.056 29.289 30.300 0.075 0.000 0.854 6 R HN 0.456 nan 8.270 nan 0.000 0.436 7 S N 0.366 116.098 115.700 0.053 0.000 2.423 7 S HA -0.140 4.330 4.470 0.000 0.000 0.231 7 S C 1.962 176.614 174.600 0.086 0.000 1.014 7 S CA 0.933 59.203 58.200 0.116 0.000 0.965 7 S CB -0.066 63.265 63.200 0.219 0.000 0.785 7 S HN 0.283 nan 8.310 nan 0.000 0.495 8 M N 0.331 119.915 119.600 -0.027 0.000 2.254 8 M HA 0.127 4.607 4.480 0.000 0.000 0.265 8 M C 1.810 178.067 176.300 -0.071 0.000 1.066 8 M CA 1.259 56.521 55.300 -0.063 0.000 1.123 8 M CB -0.196 32.287 32.600 -0.195 0.000 1.388 8 M HN 0.397 nan 8.290 nan 0.000 0.425 9 I N -0.114 120.360 120.570 -0.159 0.000 2.193 9 I HA -0.310 3.860 4.170 0.000 0.000 0.240 9 I C 2.352 178.454 176.117 -0.025 0.000 1.084 9 I CA 1.230 62.424 61.300 -0.175 0.000 1.365 9 I CB -0.415 37.397 38.000 -0.314 0.000 1.064 9 I HN 0.241 nan 8.210 nan 0.000 0.410 10 K N 0.605 121.018 120.400 0.022 0.000 2.074 10 K HA -0.296 4.024 4.320 0.000 0.000 0.209 10 K C 2.393 179.030 176.600 0.061 0.000 1.048 10 K CA 2.144 58.472 56.287 0.068 0.000 0.926 10 K CB -0.468 32.083 32.500 0.085 0.000 0.713 10 K HN 0.520 nan 8.250 nan 0.000 0.444 11 c N 0.274 118.914 118.600 0.067 0.000 2.413 11 c HA -0.091 4.479 4.570 0.000 0.000 0.278 11 c C 2.779 176.899 174.090 0.049 0.000 1.224 11 c CA 1.656 58.033 56.329 0.079 0.000 1.732 11 c CB -1.288 41.304 42.510 0.137 0.000 2.050 11 c HN 0.604 nan 8.230 nan 0.000 0.463 12 A N -0.061 122.773 122.820 0.023 0.000 1.969 12 A HA 0.210 4.530 4.320 0.000 0.000 0.218 12 A C 1.220 178.820 177.584 0.025 0.000 1.169 12 A CA 1.484 53.527 52.037 0.010 0.000 0.635 12 A CB -0.461 18.523 19.000 -0.026 0.000 0.810 12 A HN 0.721 nan 8.150 nan 0.000 0.445 13 I N -0.343 120.252 120.570 0.042 0.000 2.750 13 I HA 0.200 4.370 4.170 0.000 0.000 0.279 13 I C -2.106 174.049 176.117 0.064 0.000 1.206 13 I CA -1.762 59.577 61.300 0.065 0.000 1.101 13 I CB 1.816 39.887 38.000 0.118 0.000 1.431 13 I HN -0.005 nan 8.210 nan 0.000 0.551 14 P HA -0.210 nan 4.420 nan 0.000 0.217 14 P C 1.568 178.889 177.300 0.036 0.000 1.158 14 P CA 1.385 64.508 63.100 0.040 0.000 0.887 14 P CB 0.125 31.843 31.700 0.030 0.000 0.792 15 G N -1.096 107.720 108.800 0.027 0.000 3.186 15 G HA2 0.084 4.044 3.960 0.000 0.000 0.214 15 G HA3 0.084 4.044 3.960 0.000 0.000 0.214 15 G C 0.318 175.226 174.900 0.012 0.000 1.222 15 G CA 0.297 45.404 45.100 0.011 0.000 0.921 15 G HN 0.481 nan 8.290 nan 0.000 0.504 16 S N -1.857 113.872 115.700 0.049 0.000 2.677 16 S HA 0.554 5.024 4.470 0.000 0.000 0.304 16 S C -0.739 173.940 174.600 0.131 0.000 1.108 16 S CA -0.971 57.270 58.200 0.069 0.000 0.944 16 S CB 1.936 65.227 63.200 0.151 0.000 1.127 16 S HN 0.306 nan 8.310 nan 0.000 0.511 17 H N 1.260 120.319 119.070 -0.018 0.000 2.448 17 H HA 0.316 4.872 4.556 0.000 0.000 0.237 17 H C -2.092 173.234 175.328 -0.003 0.000 1.391 17 H CA -2.435 53.608 56.048 -0.008 0.000 1.477 17 H CB 1.075 30.811 29.762 -0.043 0.000 1.520 17 H HN 0.446 nan 8.280 nan 0.000 0.502 18 P HA -0.287 nan 4.420 nan 0.000 0.218 18 P C 1.731 179.038 177.300 0.012 0.000 1.165 18 P CA 0.803 64.051 63.100 0.246 0.000 0.922 18 P CB 0.523 32.362 31.700 0.233 0.000 0.794 19 L N -1.368 119.795 121.223 -0.101 0.000 1.976 19 L HA -0.242 4.098 4.340 0.000 0.000 0.223 19 L C 2.902 179.607 176.870 -0.275 0.000 1.081 19 L CA 2.419 57.162 54.840 -0.163 0.000 0.784 19 L CB -1.120 40.858 42.059 -0.135 0.000 0.896 19 L HN -0.128 nan 8.230 nan 0.000 0.438 20 M N -1.493 117.744 119.600 -0.605 0.000 2.077 20 M HA -0.198 4.282 4.480 0.000 0.000 0.261 20 M C 1.953 178.076 176.300 -0.294 0.000 1.070 20 M CA 1.818 56.866 55.300 -0.420 0.000 1.125 20 M CB -0.702 31.601 32.600 -0.494 0.000 1.339 20 M HN 0.295 nan 8.290 nan 0.000 0.409 21 D N 0.311 120.450 120.400 -0.436 0.000 2.087 21 D HA -0.125 4.515 4.640 0.000 0.000 0.192 21 D C 1.629 177.535 176.300 -0.657 0.000 0.993 21 D CA 1.673 55.257 54.000 -0.693 0.000 0.828 21 D CB -0.276 39.774 40.800 -1.250 0.000 0.968 21 D HN 0.350 nan 8.370 nan 0.000 0.448 22 F N 0.150 120.056 119.950 -0.074 0.000 2.749 22 F HA 0.182 4.710 4.527 0.001 0.000 0.300 22 F C 1.049 176.848 175.800 -0.002 0.000 1.103 22 F CA -0.429 57.494 58.000 -0.128 0.000 1.342 22 F CB -0.441 38.365 39.000 -0.324 0.000 1.098 22 F HN -0.230 nan 8.300 nan 0.000 0.586 23 N N 1.121 119.888 118.700 0.113 0.000 2.514 23 N HA 0.056 4.796 4.740 0.000 0.000 0.277 23 N C -0.399 175.174 175.510 0.105 0.000 1.126 23 N CA -0.080 53.036 53.050 0.109 0.000 0.978 23 N CB 0.132 38.651 38.487 0.052 0.000 1.106 23 N HN 0.169 nan 8.380 nan 0.000 0.461 24 N N 1.362 120.127 118.700 0.108 0.000 2.696 24 N HA -0.285 4.455 4.740 0.000 0.000 0.256 24 N C -1.810 173.763 175.510 0.104 0.000 1.031 24 N CA 0.445 53.542 53.050 0.079 0.000 0.730 24 N CB -1.032 37.478 38.487 0.038 0.000 0.894 24 N HN 0.443 nan 8.380 nan 0.000 0.544 25 Y N 0.355 120.663 120.300 0.013 0.000 2.409 25 Y HA 0.588 5.139 4.550 0.001 0.000 0.343 25 Y C 1.178 177.080 175.900 0.002 0.000 0.973 25 Y CA 0.587 58.678 58.100 -0.015 0.000 1.064 25 Y CB 1.139 39.573 38.460 -0.044 0.000 1.207 25 Y HN 0.267 nan 8.280 nan 0.000 0.452 26 G N 2.717 111.275 108.800 -0.404 0.000 2.627 26 G HA2 -0.366 3.594 3.960 0.000 0.000 0.312 26 G HA3 -0.366 3.594 3.960 0.000 0.000 0.312 26 G C 0.818 175.680 174.900 -0.064 0.000 1.299 26 G CA 0.576 45.549 45.100 -0.213 0.000 0.989 26 G HN 0.933 nan 8.290 nan 0.000 0.547 27 c N -1.805 116.798 118.600 0.006 0.000 2.700 27 c HA 0.433 5.003 4.570 0.000 0.000 0.297 27 c C 2.193 176.125 174.090 -0.264 0.000 1.293 27 c CA 1.293 57.554 56.329 -0.112 0.000 1.756 27 c CB -0.914 41.532 42.510 -0.108 0.000 2.210 27 c HN 0.518 nan 8.230 nan 0.000 0.553 28 Y N -0.988 119.360 120.300 0.081 0.000 2.535 28 Y HA 0.218 4.768 4.550 0.000 0.000 0.264 28 Y C 1.575 177.566 175.900 0.152 0.000 1.087 28 Y CA -0.193 57.972 58.100 0.109 0.000 1.285 28 Y CB -0.247 38.278 38.460 0.109 0.000 1.200 28 Y HN 0.052 nan 8.280 nan 0.000 0.514 29 c N 2.821 121.605 118.600 0.307 0.000 2.663 29 c HA 0.565 5.135 4.570 0.000 0.000 0.379 29 c C 1.059 175.282 174.090 0.222 0.000 1.255 29 c CA 0.453 56.955 56.329 0.288 0.000 1.503 29 c CB -1.959 40.717 42.510 0.277 0.000 2.187 29 c HN 0.674 nan 8.230 nan 0.000 0.580 30 G N 2.790 111.717 108.800 0.211 0.000 2.359 30 G HA2 0.266 4.227 3.960 0.000 0.000 0.314 30 G HA3 0.266 4.227 3.960 0.000 0.000 0.314 30 G C -1.301 173.673 174.900 0.124 0.000 1.364 30 G CA -1.099 44.085 45.100 0.139 0.000 0.978 30 G HN 0.390 nan 8.290 nan 0.000 0.615 31 L N 1.595 122.869 121.223 0.086 0.000 2.525 31 L HA 0.488 4.828 4.340 0.000 0.000 0.278 31 L C 1.592 178.495 176.870 0.055 0.000 1.218 31 L CA 2.675 57.563 54.840 0.080 0.000 0.878 31 L CB 0.258 42.351 42.059 0.057 0.000 1.127 31 L HN 2.609 nan 8.230 nan 0.000 0.492 32 G N 2.645 111.486 108.800 0.068 0.000 2.645 32 G HA2 0.336 4.296 3.960 0.000 0.000 0.239 32 G HA3 0.336 4.296 3.960 0.000 0.000 0.239 32 G C -0.067 174.824 174.900 -0.014 0.000 1.331 32 G CA -0.226 44.892 45.100 0.030 0.000 0.890 32 G HN 1.772 nan 8.290 nan 0.000 0.572 33 G N -2.327 106.374 108.800 -0.165 0.000 2.376 33 G HA2 0.739 4.700 3.960 0.000 0.000 0.302 33 G HA3 0.739 4.700 3.960 0.000 0.000 0.302 33 G C -0.559 174.011 174.900 -0.550 0.000 1.586 33 G CA 0.935 45.639 45.100 -0.659 0.000 0.907 33 G HN 2.758 nan 8.290 nan 0.000 0.655 34 S N -0.463 114.818 115.700 -0.698 0.000 2.615 34 S HA 1.013 5.483 4.470 0.000 0.000 0.269 34 S C 0.657 175.184 174.600 -0.122 0.000 1.161 34 S CA 0.403 58.471 58.200 -0.219 0.000 0.817 34 S CB 1.390 64.510 63.200 -0.134 0.000 1.131 34 S HN 2.962 nan 8.310 nan 0.000 0.467 35 G N 0.677 109.511 108.800 0.057 0.000 2.598 35 G HA2 -0.011 3.949 3.960 0.000 0.000 0.244 35 G HA3 -0.011 3.949 3.960 0.000 0.000 0.244 35 G C -0.349 174.699 174.900 0.246 0.000 1.302 35 G CA -0.097 45.064 45.100 0.102 0.000 0.903 35 G HN 1.548 nan 8.290 nan 0.000 0.575 36 T N 3.880 118.552 114.554 0.197 0.000 2.823 36 T HA 0.656 5.006 4.350 0.000 0.000 0.279 36 T C -2.223 172.601 174.700 0.206 0.000 0.998 36 T CA -0.428 61.782 62.100 0.183 0.000 0.994 36 T CB 2.053 70.972 68.868 0.085 0.000 0.960 36 T HN 0.647 nan 8.240 nan 0.000 0.448 37 P HA 0.024 nan 4.420 nan 0.000 0.266 37 P C 1.210 178.534 177.300 0.040 0.000 1.195 37 P CA -0.182 63.023 63.100 0.174 0.000 0.768 37 P CB 0.538 32.288 31.700 0.083 0.000 0.838 38 V N -1.034 118.849 119.914 -0.051 0.000 3.041 38 V HA 0.016 4.136 4.120 0.000 0.000 0.260 38 V C 0.456 176.424 176.094 -0.209 0.000 1.105 38 V CA 1.485 63.654 62.300 -0.218 0.000 1.125 38 V CB -1.159 30.365 31.823 -0.498 0.000 0.730 38 V HN 0.663 nan 8.190 nan 0.000 0.479 39 D N -2.088 118.264 120.400 -0.079 0.000 2.851 39 D HA 0.166 4.806 4.640 0.000 0.000 0.339 39 D C 0.742 177.076 176.300 0.057 0.000 1.347 39 D CA 0.076 54.085 54.000 0.015 0.000 0.888 39 D CB 0.878 41.731 40.800 0.088 0.000 1.431 39 D HN -0.104 nan 8.370 nan 0.000 0.509 40 E N -0.400 119.843 120.200 0.071 0.000 2.047 40 E HA -0.074 4.276 4.350 0.000 0.000 0.191 40 E C 1.816 178.464 176.600 0.081 0.000 0.987 40 E CA 1.338 57.779 56.400 0.068 0.000 0.799 40 E CB -0.391 29.348 29.700 0.065 0.000 0.752 40 E HN 0.398 nan 8.360 nan 0.000 0.449 41 L N 0.932 122.200 121.223 0.075 0.000 2.046 41 L HA -0.104 4.236 4.340 0.000 0.000 0.208 41 L C 1.876 178.785 176.870 0.064 0.000 1.077 41 L CA 2.407 57.253 54.840 0.009 0.000 0.747 41 L CB -0.937 41.016 42.059 -0.178 0.000 0.896 41 L HN 0.172 nan 8.230 nan 0.000 0.432 42 D N -0.806 119.689 120.400 0.158 0.000 2.144 42 D HA -0.226 4.414 4.640 0.000 0.000 0.199 42 D C 2.265 178.661 176.300 0.160 0.000 0.984 42 D CA 0.791 54.923 54.000 0.220 0.000 0.834 42 D CB -0.154 40.784 40.800 0.230 0.000 0.955 42 D HN 0.122 nan 8.370 nan 0.000 0.465 43 R N 0.145 120.703 120.500 0.096 0.000 2.115 43 R HA -0.037 4.303 4.340 0.000 0.000 0.230 43 R C 2.095 178.429 176.300 0.056 0.000 1.111 43 R CA 0.610 56.727 56.100 0.028 0.000 0.976 43 R CB -1.127 29.186 30.300 0.022 0.000 0.870 43 R HN 0.315 nan 8.270 nan 0.000 0.445 44 c N -0.345 118.338 118.600 0.138 0.000 2.436 44 c HA -0.146 4.424 4.570 0.000 0.000 0.277 44 c C 3.005 177.248 174.090 0.255 0.000 1.241 44 c CA 0.856 57.312 56.329 0.210 0.000 1.721 44 c CB -1.137 41.616 42.510 0.404 0.000 2.043 44 c HN 0.579 nan 8.230 nan 0.000 0.472 45 c N 0.161 118.970 118.600 0.347 0.000 2.413 45 c HA -0.140 4.430 4.570 0.000 0.000 0.276 45 c C 2.708 176.932 174.090 0.223 0.000 1.248 45 c CA 1.340 57.884 56.329 0.359 0.000 1.742 45 c CB -1.454 41.278 42.510 0.369 0.000 2.017 45 c HN 0.677 nan 8.230 nan 0.000 0.481 46 E N 0.511 120.737 120.200 0.044 0.000 2.051 46 E HA -0.207 4.143 4.350 0.000 0.000 0.192 46 E C 1.959 178.479 176.600 -0.134 0.000 0.991 46 E CA 1.743 57.962 56.400 -0.301 0.000 0.799 46 E CB -0.209 28.988 29.700 -0.839 0.000 0.748 46 E HN 0.561 nan 8.360 nan 0.000 0.449 47 T N 0.209 114.731 114.554 -0.054 0.000 2.833 47 T HA -0.172 4.178 4.350 0.000 0.000 0.269 47 T C 1.602 176.317 174.700 0.024 0.000 1.054 47 T CA 1.308 63.395 62.100 -0.021 0.000 1.135 47 T CB -0.373 68.488 68.868 -0.011 0.000 0.869 47 T HN 0.366 nan 8.240 nan 0.000 0.466 48 H N 0.812 119.842 119.070 -0.067 0.000 2.363 48 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 48 H C 1.769 177.011 175.328 -0.143 0.000 1.074 48 H CA 1.389 57.351 56.048 -0.143 0.000 1.354 48 H CB 0.025 29.671 29.762 -0.192 0.000 1.397 48 H HN 0.210 nan 8.280 nan 0.000 0.516 49 D N 0.603 120.975 120.400 -0.046 0.000 2.106 49 D HA -0.167 4.473 4.640 0.000 0.000 0.191 49 D C 1.928 178.214 176.300 -0.024 0.000 0.997 49 D CA 1.224 55.200 54.000 -0.040 0.000 0.834 49 D CB -0.369 40.507 40.800 0.126 0.000 0.956 49 D HN 0.410 nan 8.370 nan 0.000 0.448 50 N N -0.138 118.556 118.700 -0.011 0.000 2.223 50 N HA -0.139 4.601 4.740 0.000 0.000 0.185 50 N C 1.922 177.453 175.510 0.034 0.000 1.016 50 N CA 0.492 53.546 53.050 0.007 0.000 0.863 50 N CB -0.902 37.579 38.487 -0.011 0.000 0.983 50 N HN 0.271 nan 8.380 nan 0.000 0.429 51 c N 0.391 119.008 118.600 0.028 0.000 2.432 51 c HA -0.116 4.454 4.570 0.000 0.000 0.277 51 c C 2.419 176.626 174.090 0.195 0.000 1.249 51 c CA 0.405 56.800 56.329 0.111 0.000 1.725 51 c CB -1.299 41.237 42.510 0.043 0.000 2.028 51 c HN 0.359 nan 8.230 nan 0.000 0.477 52 Y N 1.169 121.340 120.300 -0.214 0.000 2.242 52 Y HA -0.038 4.513 4.550 0.001 0.000 0.291 52 Y C 2.773 178.578 175.900 -0.157 0.000 1.137 52 Y CA 1.279 59.216 58.100 -0.271 0.000 1.181 52 Y CB -0.643 37.544 38.460 -0.454 0.000 0.989 52 Y HN 0.313 nan 8.280 nan 0.000 0.527 53 R N 0.191 120.724 120.500 0.054 0.000 2.073 53 R HA -0.148 4.192 4.340 0.000 0.000 0.234 53 R C 1.638 177.933 176.300 -0.008 0.000 1.134 53 R CA 1.617 57.730 56.100 0.023 0.000 0.952 53 R CB -0.680 29.640 30.300 0.032 0.000 0.850 53 R HN 0.395 nan 8.270 nan 0.000 0.433 54 D N 0.873 121.282 120.400 0.015 0.000 2.092 54 D HA -0.139 4.501 4.640 0.000 0.000 0.193 54 D C 1.888 178.064 176.300 -0.207 0.000 0.994 54 D CA 1.500 55.486 54.000 -0.022 0.000 0.828 54 D CB -0.463 40.400 40.800 0.105 0.000 0.963 54 D HN 0.161 nan 8.370 nan 0.000 0.450 55 A N 1.620 124.261 122.820 -0.298 0.000 1.896 55 A HA -0.317 4.003 4.320 0.000 0.000 0.220 55 A C 2.064 179.524 177.584 -0.206 0.000 1.206 55 A CA 2.214 53.929 52.037 -0.538 0.000 0.647 55 A CB -0.695 18.070 19.000 -0.393 0.000 0.828 55 A HN 0.182 nan 8.150 nan 0.000 0.455 56 K N -0.548 119.795 120.400 -0.095 0.000 2.160 56 K HA -0.162 4.159 4.320 0.000 0.000 0.206 56 K C 1.064 177.639 176.600 -0.041 0.000 1.047 56 K CA 1.633 57.922 56.287 0.004 0.000 0.930 56 K CB -0.376 32.125 32.500 0.002 0.000 0.720 56 K HN 0.692 nan 8.250 nan 0.000 0.450 57 N N 0.765 119.412 118.700 -0.088 0.000 2.421 57 N HA 0.031 4.771 4.740 0.000 0.000 0.201 57 N C -0.547 174.890 175.510 -0.123 0.000 1.198 57 N CA -0.213 52.786 53.050 -0.086 0.000 0.838 57 N CB 0.136 38.582 38.487 -0.068 0.000 1.011 57 N HN 0.029 nan 8.380 nan 0.000 0.463 58 L N 1.602 122.724 121.223 -0.168 0.000 2.268 58 L HA 0.112 4.452 4.340 0.000 0.000 0.289 58 L C 0.628 177.407 176.870 -0.151 0.000 1.064 58 L CA -0.516 54.211 54.840 -0.188 0.000 0.824 58 L CB 0.881 42.771 42.059 -0.282 0.000 1.202 58 L HN 0.192 nan 8.230 nan 0.000 0.433 59 D N -0.264 120.069 120.400 -0.112 0.000 2.309 59 D HA -0.206 4.434 4.640 0.000 0.000 0.212 59 D C 1.738 177.969 176.300 -0.115 0.000 0.968 59 D CA 1.232 55.174 54.000 -0.097 0.000 0.882 59 D CB 0.076 40.835 40.800 -0.069 0.000 0.918 59 D HN 0.511 nan 8.370 nan 0.000 0.503 60 S N -1.198 114.424 115.700 -0.130 0.000 2.528 60 S HA 0.101 4.571 4.470 0.000 0.000 0.219 60 S C 0.545 175.024 174.600 -0.203 0.000 0.985 60 S CA -0.586 57.533 58.200 -0.136 0.000 0.914 60 S CB -0.397 62.742 63.200 -0.102 0.000 0.776 60 S HN 0.296 nan 8.310 nan 0.000 0.526 61 c N 2.423 120.852 118.600 -0.284 0.000 2.298 61 c HA 0.758 5.328 4.570 0.000 0.000 0.323 61 c C 0.072 173.821 174.090 -0.568 0.000 1.284 61 c CA -0.882 55.137 56.329 -0.517 0.000 1.577 61 c CB 0.801 42.890 42.510 -0.701 0.000 2.249 61 c HN 0.419 nan 8.230 nan 0.000 0.497 62 K N 3.501 123.562 120.400 -0.565 0.000 2.682 62 K HA 0.434 4.754 4.320 0.000 0.000 0.189 62 K C -0.658 175.757 176.600 -0.308 0.000 1.062 62 K CA -0.541 55.534 56.287 -0.353 0.000 0.997 62 K CB -0.639 31.748 32.500 -0.187 0.000 1.405 62 K HN 0.454 nan 8.250 nan 0.000 0.588 63 F N 1.784 121.705 119.950 -0.048 0.000 2.629 63 F HA 0.015 4.542 4.527 0.000 0.000 0.369 63 F C 0.986 176.782 175.800 -0.007 0.000 1.125 63 F CA -0.435 57.546 58.000 -0.031 0.000 1.330 63 F CB 0.120 39.090 39.000 -0.050 0.000 1.071 63 F HN 0.230 nan 8.300 nan 0.000 0.595 64 L N 4.675 126.022 121.223 0.207 0.000 2.540 64 L HA 0.139 4.480 4.340 0.000 0.000 0.276 64 L C 0.710 177.657 176.870 0.129 0.000 1.212 64 L CA 0.076 54.993 54.840 0.129 0.000 0.893 64 L CB 0.171 42.301 42.059 0.118 0.000 1.138 64 L HN 0.727 nan 8.230 nan 0.000 0.491 65 V N 1.892 121.861 119.914 0.093 0.000 4.614 65 V HA -0.324 3.796 4.120 0.000 0.000 0.246 65 V C 0.559 176.711 176.094 0.097 0.000 0.564 65 V CA 1.050 63.399 62.300 0.081 0.000 0.790 65 V CB -2.633 29.235 31.823 0.074 0.000 0.747 65 V HN 1.102 nan 8.190 nan 0.000 1.119 66 D N -0.120 120.350 120.400 0.117 0.000 2.860 66 D HA -0.252 4.388 4.640 0.000 0.000 0.229 66 D C 0.276 176.652 176.300 0.126 0.000 1.169 66 D CA 1.735 55.818 54.000 0.138 0.000 0.737 66 D CB -1.074 39.780 40.800 0.091 0.000 1.080 66 D HN 1.120 nan 8.370 nan 0.000 0.424 67 N N -0.105 118.668 118.700 0.122 0.000 2.518 67 N HA 0.225 4.966 4.740 0.000 0.000 0.254 67 N C -2.064 173.399 175.510 -0.078 0.000 0.979 67 N CA -1.997 51.093 53.050 0.067 0.000 0.930 67 N CB 1.555 40.118 38.487 0.128 0.000 1.152 67 N HN -0.275 nan 8.380 nan 0.000 0.505 68 P HA -0.119 nan 4.420 nan 0.000 0.221 68 P C 0.436 177.452 177.300 -0.472 0.000 1.145 68 P CA 0.944 63.437 63.100 -1.011 0.000 0.795 68 P CB 0.019 30.881 31.700 -1.397 0.000 0.775 69 Y N 0.071 120.326 120.300 -0.075 0.000 2.483 69 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 69 Y C 2.264 178.189 175.900 0.042 0.000 1.143 69 Y CA 1.656 59.808 58.100 0.086 0.000 1.289 69 Y CB -1.438 37.117 38.460 0.159 0.000 0.983 69 Y HN 0.102 nan 8.280 nan 0.000 0.556 70 T N -2.775 111.874 114.554 0.158 0.000 3.113 70 T HA -0.021 4.329 4.350 0.000 0.000 0.256 70 T C 0.530 175.305 174.700 0.124 0.000 1.131 70 T CA 0.114 62.304 62.100 0.150 0.000 1.074 70 T CB -0.161 68.794 68.868 0.145 0.000 0.944 70 T HN 0.083 nan 8.240 nan 0.000 0.516 71 E N 2.095 122.333 120.200 0.063 0.000 2.167 71 E HA 0.395 4.745 4.350 0.000 0.000 0.284 71 E C -0.971 175.640 176.600 0.019 0.000 1.016 71 E CA -0.380 56.084 56.400 0.107 0.000 0.817 71 E CB 0.830 30.628 29.700 0.163 0.000 1.080 71 E HN 0.250 nan 8.360 nan 0.000 0.397 72 S N 4.638 120.349 115.700 0.019 0.000 2.480 72 S HA 0.471 4.941 4.470 0.000 0.000 0.286 72 S C -0.788 173.795 174.600 -0.028 0.000 1.180 72 S CA -0.672 57.451 58.200 -0.129 0.000 1.075 72 S CB 0.114 63.340 63.200 0.044 0.000 0.996 72 S HN 0.514 nan 8.310 nan 0.000 0.487 73 Y N -0.247 120.089 120.300 0.060 0.000 2.753 73 Y HA 0.845 5.395 4.550 -0.000 0.000 0.324 73 Y C 0.033 175.999 175.900 0.109 0.000 1.147 73 Y CA -1.730 56.412 58.100 0.071 0.000 1.173 73 Y CB 0.472 38.957 38.460 0.041 0.000 1.361 73 Y HN 0.477 nan 8.280 nan 0.000 0.545 74 S N 0.619 116.583 115.700 0.441 0.000 2.478 74 S HA 0.686 5.156 4.470 0.000 0.000 0.312 74 S C -1.475 173.366 174.600 0.401 0.000 1.094 74 S CA -0.451 57.944 58.200 0.326 0.000 1.081 74 S CB -0.170 63.133 63.200 0.172 0.000 1.007 74 S HN 0.847 nan 8.310 nan 0.000 0.475 75 Y N 1.474 121.887 120.300 0.189 0.000 2.615 75 Y HA 0.822 5.373 4.550 0.000 0.000 0.341 75 Y C -0.849 175.099 175.900 0.079 0.000 1.089 75 Y CA -0.996 57.173 58.100 0.115 0.000 1.049 75 Y CB 1.080 39.620 38.460 0.133 0.000 1.296 75 Y HN 0.594 nan 8.280 nan 0.000 0.470 76 S N 0.795 116.381 115.700 -0.191 0.000 2.548 76 S HA 0.603 5.073 4.470 0.000 0.000 0.286 76 S C -1.552 173.003 174.600 -0.076 0.000 1.098 76 S CA -0.765 57.267 58.200 -0.280 0.000 0.930 76 S CB 1.401 64.523 63.200 -0.129 0.000 1.070 76 S HN 1.176 nan 8.310 nan 0.000 0.480 77 c N 2.539 121.075 118.600 -0.107 0.000 2.321 77 c HA 0.792 5.362 4.570 0.000 0.000 0.323 77 c C -0.059 174.038 174.090 0.012 0.000 1.191 77 c CA -0.133 56.219 56.329 0.038 0.000 1.455 77 c CB -0.260 42.321 42.510 0.119 0.000 2.083 77 c HN 0.902 nan 8.230 nan 0.000 0.442 78 S N 5.656 121.368 115.700 0.021 0.000 2.542 78 S HA 0.391 4.861 4.470 0.000 0.000 0.245 78 S C -0.013 174.598 174.600 0.018 0.000 1.325 78 S CA -0.187 58.021 58.200 0.013 0.000 1.176 78 S CB -0.155 63.047 63.200 0.003 0.000 1.045 78 S HN 1.062 nan 8.310 nan 0.000 0.481 79 N N 3.607 122.320 118.700 0.021 0.000 2.726 79 N HA -0.197 4.543 4.740 0.000 0.000 0.253 79 N C 0.007 175.530 175.510 0.021 0.000 1.059 79 N CA 1.028 54.090 53.050 0.019 0.000 0.701 79 N CB -1.235 37.260 38.487 0.013 0.000 0.899 79 N HN 0.775 nan 8.380 nan 0.000 0.548 80 T N -1.587 112.984 114.554 0.028 0.000 7.013 80 T HA -0.211 4.139 4.350 0.000 0.000 0.288 80 T C -0.495 174.221 174.700 0.026 0.000 2.146 80 T CA 1.777 63.893 62.100 0.027 0.000 3.498 80 T CB -0.627 68.253 68.868 0.020 0.000 1.517 80 T HN 0.650 nan 8.240 nan 0.000 1.113 81 E N 0.586 120.803 120.200 0.028 0.000 2.183 81 E HA 0.587 4.937 4.350 0.000 0.000 0.271 81 E C -0.022 176.605 176.600 0.045 0.000 0.919 81 E CA -0.601 55.814 56.400 0.025 0.000 0.781 81 E CB 1.829 31.538 29.700 0.015 0.000 1.140 81 E HN 0.494 nan 8.360 nan 0.000 0.402 82 I N 1.461 122.058 120.570 0.046 0.000 2.377 82 I HA 0.304 4.474 4.170 0.000 0.000 0.293 82 I C -0.033 176.124 176.117 0.067 0.000 0.987 82 I CA -0.527 60.828 61.300 0.092 0.000 1.185 82 I CB 1.659 39.704 38.000 0.074 0.000 1.341 82 I HN 0.210 nan 8.210 nan 0.000 0.455 83 T N 4.202 118.816 114.554 0.100 0.000 2.861 83 T HA 0.327 4.677 4.350 0.000 0.000 0.287 83 T C -0.631 174.123 174.700 0.090 0.000 1.003 83 T CA -0.354 61.779 62.100 0.055 0.000 0.977 83 T CB 1.441 70.328 68.868 0.031 0.000 0.996 83 T HN 0.528 nan 8.240 nan 0.000 0.448 84 c N 3.732 122.349 118.600 0.028 0.000 2.307 84 c HA 0.415 4.985 4.570 0.000 0.000 0.340 84 c C 1.052 175.160 174.090 0.031 0.000 1.275 84 c CA -1.006 55.332 56.329 0.015 0.000 1.811 84 c CB -0.365 42.084 42.510 -0.102 0.000 2.372 84 c HN 0.845 nan 8.230 nan 0.000 0.531 85 N N 1.682 120.426 118.700 0.072 0.000 2.412 85 N HA -0.074 4.666 4.740 0.000 0.000 0.254 85 N C 1.263 176.794 175.510 0.034 0.000 1.232 85 N CA 0.584 53.667 53.050 0.055 0.000 0.880 85 N CB 0.910 39.443 38.487 0.077 0.000 1.076 85 N HN 0.829 nan 8.380 nan 0.000 0.458 86 S N 2.728 118.441 115.700 0.022 0.000 2.522 86 S HA 0.030 4.500 4.470 0.000 0.000 0.227 86 S C 1.085 175.698 174.600 0.021 0.000 0.986 86 S CA 0.657 58.866 58.200 0.014 0.000 0.929 86 S CB 0.047 63.251 63.200 0.006 0.000 0.769 86 S HN 0.607 nan 8.310 nan 0.000 0.529 87 K N 1.062 121.481 120.400 0.031 0.000 2.404 87 K HA 0.254 4.574 4.320 0.000 0.000 0.194 87 K C -0.150 176.480 176.600 0.049 0.000 1.023 87 K CA -0.290 56.019 56.287 0.036 0.000 1.094 87 K CB 0.070 32.591 32.500 0.035 0.000 0.841 87 K HN 0.301 nan 8.250 nan 0.000 0.523 88 N N 2.398 121.133 118.700 0.059 0.000 2.453 88 N HA -0.036 4.704 4.740 0.000 0.000 0.253 88 N C -0.227 175.320 175.510 0.063 0.000 1.252 88 N CA 0.070 53.170 53.050 0.083 0.000 0.917 88 N CB 0.504 39.045 38.487 0.090 0.000 1.117 88 N HN 0.239 nan 8.380 nan 0.000 0.442 89 N N -0.419 118.322 118.700 0.068 0.000 2.347 89 N HA 0.253 4.993 4.740 0.000 0.000 0.253 89 N C 0.869 176.411 175.510 0.053 0.000 1.274 89 N CA -0.265 52.813 53.050 0.047 0.000 0.941 89 N CB 0.223 38.730 38.487 0.033 0.000 1.200 89 N HN 0.413 nan 8.380 nan 0.000 0.514 90 A N -0.080 122.764 122.820 0.039 0.000 1.927 90 A HA -0.223 4.097 4.320 0.000 0.000 0.220 90 A C 2.142 179.780 177.584 0.090 0.000 1.185 90 A CA 1.766 53.835 52.037 0.053 0.000 0.639 90 A CB -1.465 17.552 19.000 0.027 0.000 0.820 90 A HN 0.821 nan 8.150 nan 0.000 0.451 91 c N -0.977 117.658 118.600 0.059 0.000 2.462 91 c HA -0.069 4.501 4.570 0.000 0.000 0.278 91 c C 2.628 176.853 174.090 0.225 0.000 1.253 91 c CA 1.010 57.403 56.329 0.105 0.000 1.713 91 c CB -1.431 41.050 42.510 -0.049 0.000 2.049 91 c HN 0.700 nan 8.230 nan 0.000 0.477 92 E N 1.326 121.639 120.200 0.189 0.000 2.058 92 E HA -0.195 4.155 4.350 0.000 0.000 0.194 92 E C 2.399 179.060 176.600 0.102 0.000 0.997 92 E CA 1.421 57.944 56.400 0.205 0.000 0.801 92 E CB -0.349 29.470 29.700 0.198 0.000 0.746 92 E HN 0.648 nan 8.360 nan 0.000 0.450 93 A N 1.167 124.031 122.820 0.074 0.000 1.892 93 A HA -0.244 4.076 4.320 0.000 0.000 0.218 93 A C 2.022 179.580 177.584 -0.043 0.000 1.188 93 A CA 1.510 53.544 52.037 -0.005 0.000 0.631 93 A CB -0.896 18.117 19.000 0.022 0.000 0.822 93 A HN 0.299 nan 8.150 nan 0.000 0.447 94 F N 0.671 120.572 119.950 -0.082 0.000 2.046 94 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 94 F C 2.103 177.794 175.800 -0.181 0.000 1.123 94 F CA 1.820 59.758 58.000 -0.103 0.000 1.199 94 F CB -0.150 38.818 39.000 -0.054 0.000 0.972 94 F HN 0.156 nan 8.300 nan 0.000 0.474 95 I N -0.427 120.194 120.570 0.085 0.000 2.226 95 I HA -0.324 3.846 4.170 0.000 0.000 0.245 95 I C 2.935 178.872 176.117 -0.299 0.000 1.100 95 I CA 1.175 62.380 61.300 -0.159 0.000 1.374 95 I CB -2.163 35.737 38.000 -0.168 0.000 1.057 95 I HN 0.388 nan 8.210 nan 0.000 0.413 96 c N 1.769 120.057 118.600 -0.520 0.000 2.393 96 c HA -0.265 4.305 4.570 0.000 0.000 0.276 96 c C 2.737 176.496 174.090 -0.551 0.000 1.215 96 c CA 1.925 57.654 56.329 -1.000 0.000 1.743 96 c CB -1.474 40.449 42.510 -0.978 0.000 2.044 96 c HN 0.559 nan 8.230 nan 0.000 0.464 97 N N -0.419 118.049 118.700 -0.387 0.000 2.166 97 N HA -0.131 4.609 4.740 0.000 0.000 0.186 97 N C 1.698 177.041 175.510 -0.278 0.000 1.019 97 N CA 2.014 54.871 53.050 -0.320 0.000 0.856 97 N CB -0.416 37.863 38.487 -0.347 0.000 0.993 97 N HN 0.597 nan 8.380 nan 0.000 0.426 98 c N 0.737 119.185 118.600 -0.255 0.000 2.413 98 c HA -0.100 4.470 4.570 0.000 0.000 0.276 98 c C 2.151 176.196 174.090 -0.074 0.000 1.236 98 c CA 0.567 56.835 56.329 -0.102 0.000 1.735 98 c CB -0.916 41.628 42.510 0.056 0.000 2.031 98 c HN 0.485 nan 8.230 nan 0.000 0.474 99 D N 0.194 120.492 120.400 -0.170 0.000 2.084 99 D HA -0.131 4.509 4.640 0.000 0.000 0.194 99 D C 2.226 178.427 176.300 -0.165 0.000 0.990 99 D CA 1.179 54.993 54.000 -0.310 0.000 0.826 99 D CB -0.579 40.096 40.800 -0.208 0.000 0.971 99 D HN 0.481 nan 8.370 nan 0.000 0.453 100 R N 0.664 121.042 120.500 -0.203 0.000 2.094 100 R HA -0.173 4.167 4.340 0.000 0.000 0.239 100 R C 1.800 178.002 176.300 -0.163 0.000 1.137 100 R CA 1.689 57.689 56.100 -0.167 0.000 0.943 100 R CB -0.113 30.088 30.300 -0.166 0.000 0.850 100 R HN 0.074 nan 8.270 nan 0.000 0.433 101 N N 0.413 119.011 118.700 -0.171 0.000 2.149 101 N HA -0.170 4.570 4.740 0.000 0.000 0.188 101 N C 1.570 176.956 175.510 -0.208 0.000 1.019 101 N CA 1.623 54.578 53.050 -0.158 0.000 0.857 101 N CB -0.482 37.922 38.487 -0.137 0.000 0.997 101 N HN 0.413 nan 8.380 nan 0.000 0.426 102 A N 0.945 123.589 122.820 -0.293 0.000 1.877 102 A HA 0.043 4.363 4.320 0.000 0.000 0.216 102 A C 2.389 179.514 177.584 -0.766 0.000 1.186 102 A CA 1.988 53.681 52.037 -0.572 0.000 0.620 102 A CB -1.012 17.503 19.000 -0.808 0.000 0.822 102 A HN 0.308 nan 8.150 nan 0.000 0.443 103 A N 0.110 122.622 122.820 -0.512 0.000 1.865 103 A HA -0.156 4.164 4.320 0.000 0.000 0.217 103 A C 2.135 179.579 177.584 -0.233 0.000 1.191 103 A CA 1.740 53.527 52.037 -0.416 0.000 0.623 103 A CB -0.764 18.101 19.000 -0.225 0.000 0.826 103 A HN 0.513 nan 8.150 nan 0.000 0.444 104 I N -0.971 119.503 120.570 -0.159 0.000 2.127 104 I HA -0.344 3.826 4.170 0.000 0.000 0.241 104 I C 2.695 178.783 176.117 -0.049 0.000 1.075 104 I CA 1.382 62.634 61.300 -0.080 0.000 1.334 104 I CB -0.715 37.245 38.000 -0.068 0.000 1.040 104 I HN 0.551 nan 8.210 nan 0.000 0.405 105 c N 1.064 119.616 118.600 -0.080 0.000 2.367 105 c HA -0.274 4.296 4.570 0.000 0.000 0.276 105 c C 2.851 177.026 174.090 0.141 0.000 1.195 105 c CA 1.124 57.456 56.329 0.005 0.000 1.756 105 c CB -1.125 41.376 42.510 -0.016 0.000 2.046 105 c HN 0.466 nan 8.230 nan 0.000 0.453 106 F N 2.090 121.955 119.950 -0.142 0.000 2.154 106 F HA -0.128 4.400 4.527 0.001 0.000 0.301 106 F C 2.825 178.573 175.800 -0.087 0.000 1.087 106 F CA 1.721 59.605 58.000 -0.193 0.000 1.274 106 F CB -1.653 37.037 39.000 -0.517 0.000 1.009 106 F HN 0.474 nan 8.300 nan 0.000 0.485 107 S N 0.364 116.130 115.700 0.110 0.000 2.348 107 S HA -0.211 4.259 4.470 0.000 0.000 0.221 107 S C 1.772 176.415 174.600 0.072 0.000 1.033 107 S CA 1.120 59.364 58.200 0.073 0.000 1.010 107 S CB -0.717 62.503 63.200 0.033 0.000 0.891 107 S HN 0.390 nan 8.310 nan 0.000 0.442 108 K N 1.842 122.278 120.400 0.059 0.000 2.525 108 K HA 0.359 4.679 4.320 0.000 0.000 0.192 108 K C 0.459 177.098 176.600 0.065 0.000 1.029 108 K CA 0.375 56.693 56.287 0.052 0.000 1.029 108 K CB -0.087 32.434 32.500 0.036 0.000 0.814 108 K HN 0.525 nan 8.250 nan 0.000 0.503 109 A N 2.320 125.192 122.820 0.087 0.000 2.325 109 A HA 0.474 4.795 4.320 0.000 0.000 0.333 109 A C -2.522 175.122 177.584 0.099 0.000 1.155 109 A CA -1.712 50.377 52.037 0.086 0.000 0.814 109 A CB 0.395 19.448 19.000 0.090 0.000 1.206 109 A HN -0.081 nan 8.150 nan 0.000 0.482 110 P HA 0.230 nan 4.420 nan 0.000 0.276 110 P C -1.277 176.106 177.300 0.139 0.000 1.235 110 P CA 0.224 63.391 63.100 0.111 0.000 0.772 110 P CB 0.190 31.944 31.700 0.089 0.000 0.871 111 Y N 3.066 123.380 120.300 0.023 0.000 2.320 111 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 111 Y C -0.156 175.798 175.900 0.090 0.000 1.055 111 Y CA -0.244 57.861 58.100 0.008 0.000 1.143 111 Y CB 0.955 39.387 38.460 -0.047 0.000 1.193 111 Y HN 0.348 nan 8.280 nan 0.000 0.477 112 N N 5.998 124.599 118.700 -0.166 0.000 2.479 112 N HA 0.202 4.942 4.740 0.000 0.000 0.261 112 N C 0.148 175.528 175.510 -0.216 0.000 0.979 112 N CA -0.750 52.224 53.050 -0.127 0.000 0.930 112 N CB 1.462 39.821 38.487 -0.214 0.000 1.172 112 N HN 0.604 nan 8.380 nan 0.000 0.499 113 K N 1.551 121.944 120.400 -0.011 0.000 2.160 113 K HA -0.245 4.075 4.320 0.000 0.000 0.206 113 K C 0.703 177.224 176.600 -0.132 0.000 1.047 113 K CA 1.480 57.793 56.287 0.044 0.000 0.930 113 K CB 0.029 32.582 32.500 0.089 0.000 0.720 113 K HN 0.548 nan 8.250 nan 0.000 0.450 114 E N 0.426 120.466 120.200 -0.266 0.000 2.085 114 E HA -0.185 4.165 4.350 0.000 0.000 0.194 114 E C 1.588 177.976 176.600 -0.353 0.000 0.994 114 E CA 1.490 57.691 56.400 -0.332 0.000 0.801 114 E CB -0.493 28.930 29.700 -0.461 0.000 0.743 114 E HN 0.588 nan 8.360 nan 0.000 0.453 115 H N 0.004 118.858 119.070 -0.361 0.000 2.563 115 H HA 0.077 4.633 4.556 -0.000 0.000 0.272 115 H C 0.488 175.340 175.328 -0.792 0.000 1.005 115 H CA 0.090 55.753 56.048 -0.642 0.000 1.171 115 H CB 0.036 29.276 29.762 -0.871 0.000 1.351 115 H HN -0.068 nan 8.280 nan 0.000 0.602 116 K N 1.479 121.640 120.400 -0.398 0.000 2.326 116 K HA -0.018 4.302 4.320 0.000 0.000 0.275 116 K C -0.334 176.196 176.600 -0.116 0.000 1.018 116 K CA -0.209 55.966 56.287 -0.186 0.000 0.962 116 K CB 0.279 32.795 32.500 0.026 0.000 0.953 116 K HN 0.276 nan 8.250 nan 0.000 0.475 117 N N 1.528 120.188 118.700 -0.067 0.000 2.629 117 N HA -0.251 4.489 4.740 0.000 0.000 0.278 117 N C -1.112 174.376 175.510 -0.037 0.000 1.102 117 N CA 0.112 53.140 53.050 -0.037 0.000 0.759 117 N CB -0.653 37.824 38.487 -0.017 0.000 0.911 117 N HN 0.277 nan 8.380 nan 0.000 0.553 118 L N 0.615 121.812 121.223 -0.042 0.000 2.439 118 L HA 0.340 4.680 4.340 0.000 0.000 0.259 118 L C 0.530 177.431 176.870 0.052 0.000 1.129 118 L CA -0.176 54.677 54.840 0.021 0.000 0.803 118 L CB 0.901 42.955 42.059 -0.008 0.000 1.161 118 L HN 0.224 nan 8.230 nan 0.000 0.462 119 D N 0.218 120.697 120.400 0.131 0.000 2.558 119 D HA 0.033 4.673 4.640 0.000 0.000 0.221 119 D C 1.338 177.593 176.300 -0.075 0.000 1.143 119 D CA 0.520 54.521 54.000 0.001 0.000 1.010 119 D CB 0.349 41.113 40.800 -0.061 0.000 1.068 119 D HN 0.721 nan 8.370 nan 0.000 0.511 120 T N 0.272 114.799 114.554 -0.044 0.000 2.760 120 T HA -0.270 4.080 4.350 0.000 0.000 0.269 120 T C 1.745 176.378 174.700 -0.112 0.000 1.047 120 T CA 1.161 63.222 62.100 -0.066 0.000 1.139 120 T CB -0.066 68.760 68.868 -0.071 0.000 0.855 120 T HN 0.149 nan 8.240 nan 0.000 0.471 121 K N 0.362 120.684 120.400 -0.129 0.000 2.442 121 K HA 0.126 4.446 4.320 0.000 0.000 0.198 121 K C 2.241 178.727 176.600 -0.189 0.000 1.042 121 K CA 0.891 57.098 56.287 -0.132 0.000 0.958 121 K CB 0.014 32.452 32.500 -0.103 0.000 0.766 121 K HN 0.422 nan 8.250 nan 0.000 0.474 122 K N -1.725 118.482 120.400 -0.321 0.000 2.403 122 K HA 0.099 4.419 4.320 0.000 0.000 0.199 122 K C 0.453 176.735 176.600 -0.530 0.000 1.199 122 K CA 0.249 56.229 56.287 -0.510 0.000 0.924 122 K CB 0.480 32.468 32.500 -0.854 0.000 1.137 122 K HN -0.004 nan 8.250 nan 0.000 0.510 123 Y N -0.605 119.672 120.300 -0.039 0.000 2.467 123 Y HA 0.288 4.836 4.550 -0.002 0.000 0.250 123 Y C 0.427 176.299 175.900 -0.047 0.000 1.155 123 Y CA -0.998 57.078 58.100 -0.040 0.000 1.249 123 Y CB -0.042 38.391 38.460 -0.045 0.000 1.146 123 Y HN -0.047 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.616 118.600 0.026 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 42.469 42.510 -0.068 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568