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 2py8_1_C DATA FIRST_RESID 2 DATA SEQUENCE QTKHIAQATV KVLQSYLTYQ AVLRIQSELG ETNPPQAIWL NQYLASHSIQ DATA SEQUENCE NGETFLTELL DENKELVLRI LAVREDIAES VLDFLPGMTR NSLAESNIAH DATA SEQUENCE RRHLLERLTR TVAEVDNFPS ETS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 2 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 2 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 3 T N 1.934 116.464 114.554 -0.039 0.000 2.699 3 T HA -0.180 4.170 4.350 0.000 0.000 0.268 3 T C 1.709 176.386 174.700 -0.038 0.000 1.036 3 T CA 1.960 64.043 62.100 -0.028 0.000 1.147 3 T CB -0.010 68.841 68.868 -0.030 0.000 0.862 3 T HN 0.153 nan 8.240 nan 0.000 0.446 4 K N -0.233 120.105 120.400 -0.103 0.000 2.057 4 K HA -0.158 4.162 4.320 0.000 0.000 0.207 4 K C 2.288 178.866 176.600 -0.037 0.000 1.049 4 K CA 1.185 57.409 56.287 -0.104 0.000 0.931 4 K CB -0.085 32.308 32.500 -0.179 0.000 0.714 4 K HN 0.396 nan 8.250 nan 0.000 0.440 5 H N 0.519 119.592 119.070 0.005 0.000 2.387 5 H HA -0.075 4.481 4.556 0.000 0.000 0.299 5 H C 2.100 177.431 175.328 0.006 0.000 1.090 5 H CA 1.322 57.373 56.048 0.006 0.000 1.332 5 H CB -0.167 29.598 29.762 0.005 0.000 1.386 5 H HN 0.237 nan 8.280 nan 0.000 0.516 6 I N 0.246 120.888 120.570 0.121 0.000 2.252 6 I HA -0.198 3.972 4.170 0.000 0.000 0.245 6 I C 2.728 178.875 176.117 0.050 0.000 1.102 6 I CA 0.869 62.210 61.300 0.069 0.000 1.385 6 I CB -0.330 37.696 38.000 0.043 0.000 1.064 6 I HN 0.147 nan 8.210 nan 0.000 0.414 7 A N 0.468 123.312 122.820 0.040 0.000 1.883 7 A HA -0.283 4.037 4.320 0.000 0.000 0.217 7 A C 2.263 179.872 177.584 0.041 0.000 1.186 7 A CA 1.763 53.818 52.037 0.031 0.000 0.624 7 A CB -0.721 18.290 19.000 0.018 0.000 0.822 7 A HN 0.466 nan 8.150 nan 0.000 0.444 8 Q N -0.818 119.018 119.800 0.059 0.000 2.096 8 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 8 Q C 2.439 178.472 176.000 0.054 0.000 0.982 8 Q CA 1.501 57.343 55.803 0.065 0.000 0.850 8 Q CB -0.388 28.410 28.738 0.099 0.000 0.901 8 Q HN 0.699 nan 8.270 nan 0.000 0.422 9 A N 0.362 123.214 122.820 0.055 0.000 1.898 9 A HA -0.148 4.172 4.320 0.000 0.000 0.216 9 A C 2.231 179.834 177.584 0.032 0.000 1.181 9 A CA 1.718 53.778 52.037 0.038 0.000 0.620 9 A CB -0.769 18.251 19.000 0.033 0.000 0.819 9 A HN 0.308 nan 8.150 nan 0.000 0.442 10 T N -0.188 114.385 114.554 0.031 0.000 2.788 10 T HA -0.117 4.233 4.350 0.000 0.000 0.268 10 T C 1.874 176.593 174.700 0.031 0.000 1.044 10 T CA 1.501 63.615 62.100 0.025 0.000 1.139 10 T CB -0.424 68.456 68.868 0.021 0.000 0.867 10 T HN 0.157 nan 8.240 nan 0.000 0.454 11 V N 1.595 121.531 119.914 0.036 0.000 2.287 11 V HA -0.235 3.885 4.120 0.000 0.000 0.248 11 V C 2.465 178.588 176.094 0.048 0.000 1.053 11 V CA 1.699 64.024 62.300 0.042 0.000 1.027 11 V CB -0.504 31.343 31.823 0.040 0.000 0.646 11 V HN 0.491 nan 8.190 nan 0.000 0.447 12 K N -0.402 120.025 120.400 0.045 0.000 2.063 12 K HA -0.160 4.160 4.320 0.000 0.000 0.208 12 K C 2.051 178.683 176.600 0.054 0.000 1.048 12 K CA 1.495 57.811 56.287 0.048 0.000 0.928 12 K CB -0.451 32.074 32.500 0.041 0.000 0.713 12 K HN 0.342 nan 8.250 nan 0.000 0.442 13 V N 1.872 121.814 119.914 0.046 0.000 2.295 13 V HA -0.240 3.880 4.120 0.000 0.000 0.246 13 V C 2.238 178.381 176.094 0.082 0.000 1.049 13 V CA 1.582 63.911 62.300 0.049 0.000 1.024 13 V CB -0.389 31.445 31.823 0.020 0.000 0.648 13 V HN 0.284 nan 8.190 nan 0.000 0.447 14 L N -0.523 120.746 121.223 0.076 0.000 2.017 14 L HA -0.268 4.072 4.340 0.000 0.000 0.208 14 L C 2.656 179.610 176.870 0.140 0.000 1.073 14 L CA 2.112 57.019 54.840 0.112 0.000 0.745 14 L CB -0.635 41.473 42.059 0.082 0.000 0.894 14 L HN 0.404 nan 8.230 nan 0.000 0.432 15 Q N -0.194 119.666 119.800 0.099 0.000 2.061 15 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 15 Q C 2.297 178.354 176.000 0.094 0.000 0.984 15 Q CA 2.358 58.213 55.803 0.088 0.000 0.846 15 Q CB 0.043 28.823 28.738 0.070 0.000 0.902 15 Q HN 0.392 nan 8.270 nan 0.000 0.421 16 S N -0.433 115.326 115.700 0.098 0.000 2.368 16 S HA -0.176 4.294 4.470 0.000 0.000 0.225 16 S C 1.510 176.180 174.600 0.116 0.000 1.030 16 S CA 1.171 59.424 58.200 0.088 0.000 0.999 16 S CB -0.524 62.720 63.200 0.074 0.000 0.844 16 S HN 0.499 nan 8.310 nan 0.000 0.459 17 Y N 2.235 122.558 120.300 0.039 0.000 2.181 17 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 17 Y C 1.873 177.840 175.900 0.112 0.000 1.146 17 Y CA 1.198 59.342 58.100 0.073 0.000 1.164 17 Y CB -0.450 38.041 38.460 0.053 0.000 0.982 17 Y HN 0.148 nan 8.280 nan 0.000 0.515 18 L N -0.720 120.565 121.223 0.103 0.000 2.131 18 L HA -0.209 4.132 4.340 0.000 0.000 0.210 18 L C 2.669 179.520 176.870 -0.033 0.000 1.092 18 L CA 1.855 56.705 54.840 0.016 0.000 0.759 18 L CB -0.939 41.162 42.059 0.071 0.000 0.903 18 L HN 0.353 nan 8.230 nan 0.000 0.435 19 T N -1.993 112.560 114.554 -0.002 0.000 2.857 19 T HA -0.272 4.078 4.350 0.000 0.000 0.266 19 T C 1.873 176.528 174.700 -0.076 0.000 1.048 19 T CA 1.033 63.122 62.100 -0.018 0.000 1.139 19 T CB -0.423 68.458 68.868 0.023 0.000 0.874 19 T HN 0.435 nan 8.240 nan 0.000 0.455 20 Y N 1.529 121.686 120.300 -0.239 0.000 2.097 20 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 20 Y C 2.796 178.532 175.900 -0.272 0.000 1.152 20 Y CA 1.847 59.769 58.100 -0.296 0.000 1.136 20 Y CB -0.265 38.001 38.460 -0.325 0.000 0.975 20 Y HN 0.152 nan 8.280 nan 0.000 0.498 21 Q N 0.379 119.930 119.800 -0.415 0.000 2.096 21 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 21 Q C 2.532 178.360 176.000 -0.288 0.000 0.982 21 Q CA 1.518 57.060 55.803 -0.435 0.000 0.850 21 Q CB -0.756 27.799 28.738 -0.306 0.000 0.901 21 Q HN 0.682 nan 8.270 nan 0.000 0.422 22 A N 0.265 122.974 122.820 -0.185 0.000 1.873 22 A HA -0.110 4.210 4.320 0.000 0.000 0.215 22 A C 2.464 179.981 177.584 -0.111 0.000 1.186 22 A CA 1.427 53.398 52.037 -0.109 0.000 0.616 22 A CB -0.692 18.278 19.000 -0.050 0.000 0.823 22 A HN 0.203 nan 8.150 nan 0.000 0.442 23 V N 0.345 120.178 119.914 -0.136 0.000 2.332 23 V HA -0.286 3.834 4.120 0.000 0.000 0.248 23 V C 2.582 178.595 176.094 -0.135 0.000 1.055 23 V CA 2.042 64.285 62.300 -0.094 0.000 1.038 23 V CB -0.784 30.979 31.823 -0.101 0.000 0.651 23 V HN 0.567 nan 8.190 nan 0.000 0.450 24 L N -0.531 120.525 121.223 -0.278 0.000 2.046 24 L HA -0.198 4.143 4.340 0.000 0.000 0.208 24 L C 2.740 179.520 176.870 -0.149 0.000 1.077 24 L CA 1.962 56.649 54.840 -0.254 0.000 0.747 24 L CB -0.632 41.180 42.059 -0.413 0.000 0.896 24 L HN 0.282 nan 8.230 nan 0.000 0.432 25 R N 0.749 121.165 120.500 -0.141 0.000 2.081 25 R HA -0.166 4.174 4.340 0.000 0.000 0.235 25 R C 2.315 178.584 176.300 -0.052 0.000 1.131 25 R CA 1.468 57.516 56.100 -0.086 0.000 0.960 25 R CB -0.219 30.036 30.300 -0.076 0.000 0.856 25 R HN 0.276 nan 8.270 nan 0.000 0.436 26 I N 1.125 121.670 120.570 -0.043 0.000 2.208 26 I HA -0.318 3.852 4.170 0.000 0.000 0.245 26 I C 2.595 178.712 176.117 -0.000 0.000 1.097 26 I CA 1.629 62.921 61.300 -0.013 0.000 1.363 26 I CB -0.353 37.650 38.000 0.005 0.000 1.051 26 I HN 0.349 nan 8.210 nan 0.000 0.413 27 Q N 1.294 121.093 119.800 -0.002 0.000 2.167 27 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 27 Q C 2.054 178.058 176.000 0.007 0.000 0.970 27 Q CA 2.345 58.160 55.803 0.020 0.000 0.855 27 Q CB -0.599 28.156 28.738 0.028 0.000 0.911 27 Q HN 0.533 nan 8.270 nan 0.000 0.438 28 S N -0.186 115.505 115.700 -0.015 0.000 2.368 28 S HA -0.148 4.322 4.470 0.000 0.000 0.224 28 S C 1.800 176.395 174.600 -0.007 0.000 1.029 28 S CA 0.976 59.168 58.200 -0.013 0.000 0.988 28 S CB -0.414 62.769 63.200 -0.027 0.000 0.838 28 S HN 0.559 nan 8.310 nan 0.000 0.462 29 E N 1.311 121.506 120.200 -0.009 0.000 2.110 29 E HA -0.012 4.338 4.350 0.000 0.000 0.193 29 E C 2.027 178.628 176.600 0.001 0.000 0.988 29 E CA 1.253 57.649 56.400 -0.006 0.000 0.804 29 E CB -0.401 29.294 29.700 -0.008 0.000 0.745 29 E HN 0.518 nan 8.360 nan 0.000 0.458 30 L N 0.306 121.534 121.223 0.008 0.000 2.191 30 L HA -0.088 4.252 4.340 0.000 0.000 0.212 30 L C 2.509 179.390 176.870 0.018 0.000 1.103 30 L CA 0.767 55.617 54.840 0.016 0.000 0.769 30 L CB -0.674 41.404 42.059 0.032 0.000 0.908 30 L HN 0.251 nan 8.230 nan 0.000 0.438 31 G N 1.119 109.929 108.800 0.016 0.000 2.505 31 G HA2 -0.320 3.641 3.960 0.000 0.000 0.220 31 G HA3 -0.320 3.641 3.960 0.000 0.000 0.220 31 G C 1.404 176.311 174.900 0.012 0.000 1.145 31 G CA 1.365 46.475 45.100 0.016 0.000 0.761 31 G HN 0.676 nan 8.290 nan 0.000 0.571 32 E N -1.777 118.427 120.200 0.006 0.000 2.251 32 E HA 0.120 4.470 4.350 0.000 0.000 0.194 32 E C 2.183 178.784 176.600 0.003 0.000 0.964 32 E CA 0.886 57.288 56.400 0.004 0.000 0.868 32 E CB -0.338 29.362 29.700 0.001 0.000 0.828 32 E HN 0.172 nan 8.360 nan 0.000 0.481 33 T N 0.500 115.055 114.554 0.002 0.000 2.896 33 T HA -0.021 4.329 4.350 0.000 0.000 0.263 33 T C 0.546 175.245 174.700 -0.002 0.000 1.050 33 T CA 1.158 63.256 62.100 -0.002 0.000 1.140 33 T CB -0.215 68.650 68.868 -0.005 0.000 0.877 33 T HN 0.242 nan 8.240 nan 0.000 0.457 34 N N 0.033 118.735 118.700 0.003 0.000 2.785 34 N HA 0.141 4.881 4.740 0.000 0.000 0.224 34 N C -2.720 172.801 175.510 0.019 0.000 1.448 34 N CA -1.021 52.031 53.050 0.003 0.000 0.748 34 N CB 1.352 39.834 38.487 -0.009 0.000 1.385 34 N HN -0.071 nan 8.380 nan 0.000 0.538 35 P HA -0.089 nan 4.420 nan 0.000 0.216 35 P C -1.669 175.662 177.300 0.052 0.000 1.150 35 P CA 1.239 64.360 63.100 0.034 0.000 0.843 35 P CB -0.397 31.318 31.700 0.026 0.000 0.787 36 P HA -0.168 nan 4.420 nan 0.000 0.215 36 P C 1.804 179.171 177.300 0.111 0.000 1.153 36 P CA 1.461 64.603 63.100 0.070 0.000 0.853 36 P CB -0.339 31.385 31.700 0.039 0.000 0.788 37 Q N -0.415 119.429 119.800 0.073 0.000 2.230 37 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 37 Q C 2.016 178.125 176.000 0.181 0.000 0.963 37 Q CA 1.500 57.361 55.803 0.097 0.000 0.866 37 Q CB -1.130 27.607 28.738 -0.002 0.000 0.931 37 Q HN 0.096 nan 8.270 nan 0.000 0.452 38 A N 0.699 123.592 122.820 0.122 0.000 1.898 38 A HA -0.122 4.198 4.320 0.000 0.000 0.216 38 A C 2.000 179.664 177.584 0.133 0.000 1.181 38 A CA 1.454 53.559 52.037 0.114 0.000 0.620 38 A CB -0.959 18.081 19.000 0.067 0.000 0.819 38 A HN 0.626 nan 8.150 nan 0.000 0.442 39 I N -4.210 116.440 120.570 0.134 0.000 2.353 39 I HA -0.151 4.019 4.170 0.000 0.000 0.248 39 I C 2.366 178.577 176.117 0.157 0.000 1.119 39 I CA 1.594 62.966 61.300 0.120 0.000 1.417 39 I CB -0.563 37.495 38.000 0.096 0.000 1.078 39 I HN 0.492 nan 8.210 nan 0.000 0.421 40 W N 1.973 123.302 121.300 0.048 0.000 2.335 40 W HA -0.194 4.466 4.660 0.000 0.000 0.311 40 W C 2.401 178.981 176.519 0.102 0.000 1.213 40 W CA 1.885 59.269 57.345 0.065 0.000 1.274 40 W CB -0.149 29.331 29.460 0.033 0.000 1.148 40 W HN 0.109 nan 8.180 nan 0.000 0.498 41 L N 0.964 122.406 121.223 0.365 0.000 2.056 41 L HA -0.247 4.093 4.340 0.000 0.000 0.207 41 L C 2.533 179.461 176.870 0.098 0.000 1.078 41 L CA 1.966 56.951 54.840 0.241 0.000 0.749 41 L CB -1.045 41.185 42.059 0.286 0.000 0.901 41 L HN 0.137 nan 8.230 nan 0.000 0.433 42 N N 0.194 118.948 118.700 0.089 0.000 2.036 42 N HA -0.285 4.455 4.740 0.000 0.000 0.195 42 N C 1.737 177.260 175.510 0.022 0.000 1.037 42 N CA 1.975 55.061 53.050 0.060 0.000 0.855 42 N CB -0.098 38.420 38.487 0.052 0.000 1.033 42 N HN 0.513 nan 8.380 nan 0.000 0.423 43 Q N -1.240 118.537 119.800 -0.039 0.000 2.167 43 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 43 Q C 1.785 177.716 176.000 -0.115 0.000 0.970 43 Q CA 1.083 56.836 55.803 -0.083 0.000 0.855 43 Q CB -0.204 28.469 28.738 -0.109 0.000 0.911 43 Q HN 0.507 nan 8.270 nan 0.000 0.438 44 Y N 1.132 121.212 120.300 -0.366 0.000 2.181 44 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 44 Y C 1.966 177.907 175.900 0.069 0.000 1.146 44 Y CA 1.201 59.117 58.100 -0.307 0.000 1.164 44 Y CB -0.103 37.884 38.460 -0.788 0.000 0.982 44 Y HN 0.063 nan 8.280 nan 0.000 0.515 45 L N -0.435 120.929 121.223 0.234 0.000 2.042 45 L HA -0.253 4.087 4.340 0.000 0.000 0.210 45 L C 2.562 179.503 176.870 0.118 0.000 1.076 45 L CA 1.623 56.621 54.840 0.263 0.000 0.749 45 L CB -0.860 41.319 42.059 0.201 0.000 0.893 45 L HN 0.419 nan 8.230 nan 0.000 0.432 46 A N -0.498 122.348 122.820 0.043 0.000 1.940 46 A HA -0.220 4.100 4.320 0.000 0.000 0.219 46 A C 2.219 179.767 177.584 -0.060 0.000 1.176 46 A CA 2.155 54.189 52.037 -0.006 0.000 0.631 46 A CB -0.504 18.483 19.000 -0.022 0.000 0.814 46 A HN 0.637 nan 8.150 nan 0.000 0.446 47 S N -1.978 113.648 115.700 -0.123 0.000 2.540 47 S HA 0.238 4.708 4.470 0.000 0.000 0.218 47 S C 0.050 174.347 174.600 -0.506 0.000 0.977 47 S CA -0.381 57.648 58.200 -0.285 0.000 0.918 47 S CB -0.209 62.786 63.200 -0.342 0.000 0.806 47 S HN 0.576 nan 8.310 nan 0.000 0.496 48 H N 1.353 120.289 119.070 -0.224 0.000 2.658 48 H HA 0.596 5.152 4.556 0.000 0.000 0.337 48 H C -0.494 174.884 175.328 0.083 0.000 1.009 48 H CA -0.537 55.419 56.048 -0.154 0.000 1.231 48 H CB 1.597 31.107 29.762 -0.421 0.000 1.508 48 H HN 0.160 nan 8.280 nan 0.000 0.517 49 S N 2.500 118.295 115.700 0.158 0.000 2.549 49 S HA 0.047 4.517 4.470 0.000 0.000 0.286 49 S C 0.963 175.700 174.600 0.229 0.000 1.314 49 S CA -0.272 58.008 58.200 0.132 0.000 1.062 49 S CB 0.145 63.387 63.200 0.069 0.000 0.865 49 S HN 0.713 nan 8.310 nan 0.000 0.498 50 I N 4.033 124.635 120.570 0.053 0.000 3.974 50 I HA 0.170 4.340 4.170 0.000 0.000 0.334 50 I C 1.279 177.362 176.117 -0.057 0.000 1.437 50 I CA -0.127 61.112 61.300 -0.101 0.000 1.113 50 I CB 0.004 37.781 38.000 -0.372 0.000 1.063 50 I HN 0.603 nan 8.210 nan 0.000 0.400 51 Q N 0.836 120.628 119.800 -0.013 0.000 2.291 51 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 51 Q C 0.572 176.587 176.000 0.024 0.000 0.970 51 Q CA 0.803 56.598 55.803 -0.013 0.000 0.876 51 Q CB -0.388 28.343 28.738 -0.013 0.000 0.935 51 Q HN 0.343 nan 8.270 nan 0.000 0.455 52 N N -0.014 118.721 118.700 0.059 0.000 2.518 52 N HA 0.171 4.911 4.740 0.000 0.000 0.254 52 N C 0.623 176.206 175.510 0.123 0.000 0.979 52 N CA 0.025 53.123 53.050 0.079 0.000 0.930 52 N CB 1.227 39.761 38.487 0.079 0.000 1.152 52 N HN 0.038 nan 8.380 nan 0.000 0.505 53 G N 2.253 111.113 108.800 0.099 0.000 2.448 53 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 53 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 53 G C 1.114 176.131 174.900 0.196 0.000 1.127 53 G CA 0.552 45.726 45.100 0.125 0.000 0.766 53 G HN 0.524 nan 8.290 nan 0.000 0.552 54 E N 0.776 121.062 120.200 0.144 0.000 2.028 54 E HA -0.111 4.239 4.350 0.000 0.000 0.190 54 E C 2.993 179.676 176.600 0.138 0.000 0.984 54 E CA 1.697 58.173 56.400 0.127 0.000 0.800 54 E CB -1.027 28.725 29.700 0.087 0.000 0.758 54 E HN 0.562 nan 8.360 nan 0.000 0.448 55 T N -0.663 113.974 114.554 0.138 0.000 2.867 55 T HA -0.134 4.217 4.350 0.000 0.000 0.268 55 T C 1.941 176.741 174.700 0.165 0.000 1.057 55 T CA 0.896 63.071 62.100 0.125 0.000 1.136 55 T CB -0.611 68.321 68.868 0.107 0.000 0.874 55 T HN 0.100 nan 8.240 nan 0.000 0.466 56 F N 2.066 122.069 119.950 0.088 0.000 2.095 56 F HA 0.060 4.587 4.527 0.000 0.000 0.298 56 F C 1.969 177.839 175.800 0.116 0.000 1.104 56 F CA 1.202 59.274 58.000 0.120 0.000 1.232 56 F CB -0.375 38.699 39.000 0.124 0.000 0.987 56 F HN 0.071 nan 8.300 nan 0.000 0.475 57 L N -0.657 120.720 121.223 0.257 0.000 2.093 57 L HA -0.194 4.146 4.340 0.000 0.000 0.208 57 L C 2.369 179.244 176.870 0.008 0.000 1.085 57 L CA 1.622 56.533 54.840 0.119 0.000 0.755 57 L CB -1.082 41.080 42.059 0.171 0.000 0.904 57 L HN 0.148 nan 8.230 nan 0.000 0.435 58 T N -0.664 113.911 114.554 0.035 0.000 2.746 58 T HA -0.194 4.156 4.350 0.000 0.000 0.267 58 T C 1.753 176.448 174.700 -0.009 0.000 1.039 58 T CA 1.395 63.506 62.100 0.018 0.000 1.142 58 T CB -0.092 68.799 68.868 0.039 0.000 0.866 58 T HN 0.368 nan 8.240 nan 0.000 0.444 59 E N 0.521 120.709 120.200 -0.021 0.000 2.106 59 E HA 0.032 4.382 4.350 0.000 0.000 0.192 59 E C 2.194 178.756 176.600 -0.063 0.000 0.984 59 E CA 0.446 56.835 56.400 -0.018 0.000 0.806 59 E CB -0.181 29.527 29.700 0.013 0.000 0.750 59 E HN 0.315 nan 8.360 nan 0.000 0.458 60 L N 0.977 122.089 121.223 -0.185 0.000 2.127 60 L HA -0.207 4.133 4.340 0.000 0.000 0.211 60 L C 2.216 178.991 176.870 -0.158 0.000 1.089 60 L CA 0.939 55.607 54.840 -0.287 0.000 0.757 60 L CB -0.176 41.637 42.059 -0.411 0.000 0.899 60 L HN 0.285 nan 8.230 nan 0.000 0.434 61 L N -0.347 120.821 121.223 -0.092 0.000 2.089 61 L HA -0.323 4.017 4.340 0.000 0.000 0.213 61 L C 2.086 178.927 176.870 -0.048 0.000 1.079 61 L CA 1.510 56.315 54.840 -0.058 0.000 0.758 61 L CB -0.599 41.442 42.059 -0.030 0.000 0.891 61 L HN 0.349 nan 8.230 nan 0.000 0.433 62 D N -0.664 119.718 120.400 -0.031 0.000 2.264 62 D HA -0.166 4.474 4.640 0.000 0.000 0.208 62 D C 2.022 178.314 176.300 -0.013 0.000 0.966 62 D CA 1.032 55.026 54.000 -0.010 0.000 0.864 62 D CB 0.160 40.971 40.800 0.018 0.000 0.933 62 D HN 0.362 nan 8.370 nan 0.000 0.499 63 E N -0.525 119.655 120.200 -0.033 0.000 2.201 63 E HA 0.091 4.441 4.350 0.000 0.000 0.193 63 E C 0.248 176.761 176.600 -0.143 0.000 0.957 63 E CA 0.191 56.568 56.400 -0.038 0.000 0.858 63 E CB 0.569 30.309 29.700 0.066 0.000 0.816 63 E HN -0.078 nan 8.360 nan 0.000 0.475 64 N N -0.173 118.432 118.700 -0.158 0.000 2.747 64 N HA 0.081 4.821 4.740 0.000 0.000 0.262 64 N C -0.428 175.005 175.510 -0.128 0.000 1.261 64 N CA 0.060 52.997 53.050 -0.188 0.000 0.809 64 N CB 0.616 38.926 38.487 -0.295 0.000 1.450 64 N HN -0.131 nan 8.380 nan 0.000 0.560 65 K N 1.068 121.410 120.400 -0.097 0.000 2.026 65 K HA -0.158 4.162 4.320 0.000 0.000 0.208 65 K C 1.387 177.952 176.600 -0.059 0.000 1.048 65 K CA 1.369 57.616 56.287 -0.066 0.000 0.929 65 K CB 0.229 32.697 32.500 -0.053 0.000 0.713 65 K HN 0.592 nan 8.250 nan 0.000 0.439 66 E N 1.244 121.402 120.200 -0.069 0.000 2.118 66 E HA -0.217 4.133 4.350 0.000 0.000 0.195 66 E C 1.994 178.564 176.600 -0.050 0.000 0.992 66 E CA 0.911 57.276 56.400 -0.058 0.000 0.804 66 E CB -0.009 29.650 29.700 -0.069 0.000 0.741 66 E HN 0.251 nan 8.360 nan 0.000 0.458 67 L N 0.391 121.574 121.223 -0.067 0.000 2.072 67 L HA -0.126 4.214 4.340 0.000 0.000 0.205 67 L C 2.438 179.302 176.870 -0.010 0.000 1.079 67 L CA 0.871 55.685 54.840 -0.043 0.000 0.752 67 L CB -0.190 41.830 42.059 -0.066 0.000 0.906 67 L HN 0.170 nan 8.230 nan 0.000 0.436 68 V N 0.553 120.455 119.914 -0.021 0.000 2.287 68 V HA -0.354 3.766 4.120 0.000 0.000 0.248 68 V C 2.511 178.615 176.094 0.017 0.000 1.053 68 V CA 1.929 64.234 62.300 0.009 0.000 1.027 68 V CB -0.446 31.373 31.823 -0.007 0.000 0.646 68 V HN 0.396 nan 8.190 nan 0.000 0.447 69 L N -0.808 120.415 121.223 0.001 0.000 2.083 69 L HA -0.177 4.163 4.340 0.000 0.000 0.209 69 L C 2.773 179.647 176.870 0.006 0.000 1.083 69 L CA 1.553 56.395 54.840 0.003 0.000 0.752 69 L CB -0.624 41.431 42.059 -0.006 0.000 0.899 69 L HN 0.223 nan 8.230 nan 0.000 0.433 70 R N 0.442 120.943 120.500 0.002 0.000 2.081 70 R HA -0.151 4.189 4.340 0.000 0.000 0.235 70 R C 2.250 178.558 176.300 0.013 0.000 1.131 70 R CA 1.548 57.650 56.100 0.003 0.000 0.960 70 R CB -0.284 30.015 30.300 -0.002 0.000 0.856 70 R HN 0.366 nan 8.270 nan 0.000 0.436 71 I N 0.671 121.258 120.570 0.029 0.000 2.252 71 I HA -0.286 3.884 4.170 0.000 0.000 0.245 71 I C 2.256 178.394 176.117 0.035 0.000 1.102 71 I CA 0.969 62.294 61.300 0.041 0.000 1.385 71 I CB -0.198 37.854 38.000 0.087 0.000 1.064 71 I HN 0.161 nan 8.210 nan 0.000 0.414 72 L N 0.583 121.829 121.223 0.038 0.000 2.012 72 L HA -0.233 4.107 4.340 0.000 0.000 0.210 72 L C 2.851 179.735 176.870 0.023 0.000 1.073 72 L CA 1.532 56.392 54.840 0.034 0.000 0.748 72 L CB -0.733 41.345 42.059 0.032 0.000 0.891 72 L HN 0.256 nan 8.230 nan 0.000 0.431 73 A N -0.605 122.225 122.820 0.016 0.000 1.898 73 A HA -0.129 4.191 4.320 0.000 0.000 0.216 73 A C 2.305 179.895 177.584 0.010 0.000 1.181 73 A CA 1.616 53.660 52.037 0.012 0.000 0.620 73 A CB -0.775 18.230 19.000 0.007 0.000 0.819 73 A HN 0.189 nan 8.150 nan 0.000 0.442 74 V N 0.009 119.926 119.914 0.006 0.000 2.515 74 V HA -0.211 3.909 4.120 0.000 0.000 0.250 74 V C 2.611 178.705 176.094 -0.001 0.000 1.058 74 V CA 2.113 64.412 62.300 -0.001 0.000 1.064 74 V CB -0.791 31.026 31.823 -0.010 0.000 0.675 74 V HN 0.663 nan 8.190 nan 0.000 0.461 75 R N 0.229 120.732 120.500 0.005 0.000 2.096 75 R HA -0.228 4.112 4.340 0.000 0.000 0.235 75 R C 2.346 178.658 176.300 0.019 0.000 1.127 75 R CA 2.051 58.157 56.100 0.009 0.000 0.968 75 R CB -0.222 30.090 30.300 0.020 0.000 0.861 75 R HN 0.699 nan 8.270 nan 0.000 0.440 76 E N 0.250 120.463 120.200 0.021 0.000 2.051 76 E HA -0.216 4.134 4.350 0.000 0.000 0.192 76 E C 1.138 177.754 176.600 0.025 0.000 0.991 76 E CA 1.749 58.164 56.400 0.025 0.000 0.799 76 E CB -0.032 29.681 29.700 0.022 0.000 0.748 76 E HN 0.338 nan 8.360 nan 0.000 0.449 77 D N 0.672 121.083 120.400 0.019 0.000 2.116 77 D HA -0.201 4.439 4.640 0.000 0.000 0.193 77 D C 2.075 178.390 176.300 0.025 0.000 0.998 77 D CA 1.350 55.361 54.000 0.019 0.000 0.836 77 D CB -0.291 40.515 40.800 0.010 0.000 0.951 77 D HN 0.356 nan 8.370 nan 0.000 0.449 78 I N 0.954 121.535 120.570 0.019 0.000 2.252 78 I HA -0.210 3.960 4.170 0.000 0.000 0.245 78 I C 2.520 178.665 176.117 0.048 0.000 1.102 78 I CA 0.887 62.201 61.300 0.022 0.000 1.385 78 I CB -0.249 37.752 38.000 0.002 0.000 1.064 78 I HN -0.078 nan 8.210 nan 0.000 0.414 79 A N 0.703 123.552 122.820 0.049 0.000 1.865 79 A HA -0.221 4.099 4.320 0.000 0.000 0.217 79 A C 2.225 179.853 177.584 0.074 0.000 1.191 79 A CA 1.664 53.740 52.037 0.065 0.000 0.623 79 A CB -0.546 18.487 19.000 0.055 0.000 0.826 79 A HN 0.352 nan 8.150 nan 0.000 0.444 80 E N 0.478 120.714 120.200 0.061 0.000 2.153 80 E HA -0.149 4.201 4.350 0.000 0.000 0.194 80 E C 2.352 179.014 176.600 0.103 0.000 0.988 80 E CA 1.491 57.930 56.400 0.066 0.000 0.811 80 E CB -0.518 29.211 29.700 0.049 0.000 0.746 80 E HN 0.790 nan 8.360 nan 0.000 0.466 81 S N -0.478 115.285 115.700 0.104 0.000 2.481 81 S HA -0.001 4.469 4.470 0.000 0.000 0.231 81 S C 1.952 176.683 174.600 0.218 0.000 0.996 81 S CA 0.601 58.883 58.200 0.136 0.000 0.942 81 S CB 0.282 63.522 63.200 0.067 0.000 0.768 81 S HN 0.052 nan 8.310 nan 0.000 0.520 82 V N 0.324 120.360 119.914 0.202 0.000 3.219 82 V HA 0.303 4.423 4.120 0.000 0.000 0.240 82 V C 2.046 178.304 176.094 0.274 0.000 1.222 82 V CA 0.193 62.639 62.300 0.242 0.000 1.181 82 V CB -0.155 31.747 31.823 0.132 0.000 0.941 82 V HN 0.376 nan 8.190 nan 0.000 0.471 83 L N 0.401 121.723 121.223 0.165 0.000 2.051 83 L HA -0.269 4.072 4.340 0.000 0.000 0.214 83 L C 2.066 178.977 176.870 0.069 0.000 1.076 83 L CA 2.026 56.928 54.840 0.104 0.000 0.758 83 L CB -0.576 41.522 42.059 0.064 0.000 0.890 83 L HN 0.404 nan 8.230 nan 0.000 0.433 84 D N -0.879 119.527 120.400 0.009 0.000 2.312 84 D HA -0.098 4.542 4.640 0.000 0.000 0.211 84 D C 1.910 178.075 176.300 -0.226 0.000 0.964 84 D CA 1.055 54.962 54.000 -0.156 0.000 0.877 84 D CB 0.032 40.653 40.800 -0.297 0.000 0.924 84 D HN 0.320 nan 8.370 nan 0.000 0.515 85 F N 0.323 120.283 119.950 0.016 0.000 2.664 85 F HA 0.131 4.658 4.527 0.000 0.000 0.296 85 F C 2.217 178.025 175.800 0.014 0.000 1.125 85 F CA 0.083 58.092 58.000 0.015 0.000 1.444 85 F CB -0.051 38.959 39.000 0.017 0.000 1.114 85 F HN -0.121 nan 8.300 nan 0.000 0.576 86 L N 0.174 121.496 121.223 0.165 0.000 2.056 86 L HA -0.108 4.232 4.340 0.000 0.000 0.207 86 L C -0.385 176.526 176.870 0.067 0.000 1.078 86 L CA 1.159 56.064 54.840 0.109 0.000 0.749 86 L CB -1.909 40.200 42.059 0.084 0.000 0.901 86 L HN 0.058 nan 8.230 nan 0.000 0.433 87 P HA -0.150 nan 4.420 nan 0.000 0.215 87 P C 1.604 178.923 177.300 0.032 0.000 1.157 87 P CA 1.800 64.915 63.100 0.026 0.000 0.868 87 P CB -0.182 31.522 31.700 0.006 0.000 0.788 88 G N -0.841 107.983 108.800 0.040 0.000 2.404 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 88 G C 1.484 176.420 174.900 0.060 0.000 1.174 88 G CA 0.881 46.009 45.100 0.047 0.000 0.780 88 G HN 0.194 nan 8.290 nan 0.000 0.537 89 M N 0.492 120.143 119.600 0.085 0.000 2.229 89 M HA -0.021 4.459 4.480 0.000 0.000 0.264 89 M C 2.705 179.033 176.300 0.046 0.000 1.063 89 M CA 1.393 56.736 55.300 0.072 0.000 1.114 89 M CB -0.317 32.336 32.600 0.088 0.000 1.387 89 M HN 0.112 nan 8.290 nan 0.000 0.420 90 T N 0.028 114.607 114.554 0.043 0.000 2.821 90 T HA -0.067 4.283 4.350 0.000 0.000 0.267 90 T C 1.851 176.565 174.700 0.024 0.000 1.046 90 T CA 1.050 63.166 62.100 0.028 0.000 1.139 90 T CB -0.173 68.709 68.868 0.024 0.000 0.871 90 T HN 0.362 nan 8.240 nan 0.000 0.454 91 R N 1.059 121.574 120.500 0.026 0.000 2.081 91 R HA -0.037 4.303 4.340 0.000 0.000 0.235 91 R C 2.422 178.735 176.300 0.022 0.000 1.131 91 R CA 1.277 57.390 56.100 0.022 0.000 0.960 91 R CB -0.243 30.069 30.300 0.020 0.000 0.856 91 R HN 0.286 nan 8.270 nan 0.000 0.436 92 N N 0.132 118.847 118.700 0.025 0.000 2.069 92 N HA -0.165 4.575 4.740 0.000 0.000 0.191 92 N C 1.758 177.277 175.510 0.016 0.000 1.031 92 N CA 1.546 54.609 53.050 0.021 0.000 0.852 92 N CB -0.520 37.983 38.487 0.025 0.000 1.018 92 N HN 0.055 nan 8.380 nan 0.000 0.423 93 S N 0.331 116.041 115.700 0.017 0.000 2.382 93 S HA 0.015 4.485 4.470 0.000 0.000 0.228 93 S C 1.989 176.598 174.600 0.015 0.000 1.027 93 S CA 0.664 58.871 58.200 0.011 0.000 0.991 93 S CB -0.232 62.975 63.200 0.011 0.000 0.823 93 S HN 0.229 nan 8.310 nan 0.000 0.469 94 L N 1.024 122.260 121.223 0.021 0.000 2.046 94 L HA -0.045 4.295 4.340 0.000 0.000 0.208 94 L C 2.971 179.859 176.870 0.030 0.000 1.077 94 L CA 1.251 56.108 54.840 0.029 0.000 0.747 94 L CB -0.678 41.397 42.059 0.027 0.000 0.896 94 L HN 0.411 nan 8.230 nan 0.000 0.432 95 A N -0.272 122.560 122.820 0.021 0.000 1.902 95 A HA -0.253 4.067 4.320 0.000 0.000 0.217 95 A C 2.194 179.785 177.584 0.012 0.000 1.181 95 A CA 1.886 53.934 52.037 0.019 0.000 0.623 95 A CB -0.458 18.551 19.000 0.015 0.000 0.818 95 A HN 0.366 nan 8.150 nan 0.000 0.443 96 E N -0.308 119.894 120.200 0.003 0.000 2.110 96 E HA -0.128 4.223 4.350 0.000 0.000 0.193 96 E C 2.225 178.803 176.600 -0.037 0.000 0.988 96 E CA 1.243 57.635 56.400 -0.014 0.000 0.804 96 E CB -0.209 29.482 29.700 -0.015 0.000 0.745 96 E HN 0.554 nan 8.360 nan 0.000 0.458 97 S N -0.210 115.477 115.700 -0.022 0.000 2.368 97 S HA -0.136 4.334 4.470 0.000 0.000 0.224 97 S C 1.744 176.341 174.600 -0.005 0.000 1.029 97 S CA 1.313 59.485 58.200 -0.047 0.000 0.988 97 S CB -0.316 62.921 63.200 0.063 0.000 0.838 97 S HN 0.265 nan 8.310 nan 0.000 0.462 98 N N 1.573 120.313 118.700 0.068 0.000 2.120 98 N HA 0.004 4.744 4.740 0.000 0.000 0.188 98 N C 1.704 177.242 175.510 0.048 0.000 1.024 98 N CA 1.513 54.618 53.050 0.092 0.000 0.852 98 N CB -0.604 37.921 38.487 0.064 0.000 1.003 98 N HN 0.477 nan 8.380 nan 0.000 0.424 99 I N 0.809 121.384 120.570 0.008 0.000 2.208 99 I HA -0.279 3.891 4.170 0.000 0.000 0.245 99 I C 2.206 178.309 176.117 -0.022 0.000 1.097 99 I CA 1.234 62.533 61.300 -0.002 0.000 1.363 99 I CB -0.241 37.754 38.000 -0.009 0.000 1.051 99 I HN 0.094 nan 8.210 nan 0.000 0.413 100 A N -0.094 122.670 122.820 -0.093 0.000 1.898 100 A HA -0.205 4.115 4.320 0.000 0.000 0.216 100 A C 2.190 179.713 177.584 -0.101 0.000 1.181 100 A CA 1.410 53.360 52.037 -0.145 0.000 0.620 100 A CB -0.785 18.059 19.000 -0.260 0.000 0.819 100 A HN 0.408 nan 8.150 nan 0.000 0.442 101 H N -0.701 118.408 119.070 0.065 0.000 2.389 101 H HA -0.067 4.489 4.556 0.000 0.000 0.299 101 H C 2.198 177.562 175.328 0.061 0.000 1.081 101 H CA 1.602 57.699 56.048 0.083 0.000 1.345 101 H CB -0.291 29.499 29.762 0.047 0.000 1.393 101 H HN 0.568 nan 8.280 nan 0.000 0.520 102 R N 1.172 121.757 120.500 0.142 0.000 2.083 102 R HA -0.136 4.204 4.340 0.000 0.000 0.237 102 R C 2.490 178.835 176.300 0.075 0.000 1.137 102 R CA 1.464 57.614 56.100 0.083 0.000 0.951 102 R CB -0.032 30.302 30.300 0.055 0.000 0.851 102 R HN 0.162 nan 8.270 nan 0.000 0.434 103 R N -0.641 119.903 120.500 0.073 0.000 2.083 103 R HA -0.219 4.121 4.340 0.000 0.000 0.237 103 R C 2.378 178.754 176.300 0.126 0.000 1.137 103 R CA 2.171 58.313 56.100 0.070 0.000 0.951 103 R CB -0.494 29.830 30.300 0.039 0.000 0.851 103 R HN 0.517 nan 8.270 nan 0.000 0.434 104 H N -0.213 118.874 119.070 0.030 0.000 2.353 104 H HA -0.107 4.449 4.556 0.000 0.000 0.300 104 H C 2.170 177.523 175.328 0.042 0.000 1.090 104 H CA 1.326 57.399 56.048 0.041 0.000 1.327 104 H CB 0.099 29.904 29.762 0.072 0.000 1.383 104 H HN 0.234 nan 8.280 nan 0.000 0.508 105 L N 0.586 121.825 121.223 0.026 0.000 2.046 105 L HA -0.183 4.157 4.340 0.000 0.000 0.208 105 L C 2.564 179.436 176.870 0.004 0.000 1.077 105 L CA 0.982 55.793 54.840 -0.049 0.000 0.747 105 L CB -0.277 41.767 42.059 -0.025 0.000 0.896 105 L HN 0.357 nan 8.230 nan 0.000 0.432 106 L N 0.168 121.413 121.223 0.037 0.000 2.083 106 L HA -0.246 4.095 4.340 0.000 0.000 0.209 106 L C 2.389 179.286 176.870 0.045 0.000 1.083 106 L CA 1.867 56.728 54.840 0.035 0.000 0.752 106 L CB -0.599 41.482 42.059 0.036 0.000 0.899 106 L HN 0.300 nan 8.230 nan 0.000 0.433 107 E N -0.641 119.604 120.200 0.076 0.000 2.106 107 E HA -0.232 4.118 4.350 0.000 0.000 0.192 107 E C 2.229 178.872 176.600 0.072 0.000 0.984 107 E CA 0.952 57.403 56.400 0.085 0.000 0.806 107 E CB -0.013 29.765 29.700 0.131 0.000 0.750 107 E HN 0.537 nan 8.360 nan 0.000 0.458 108 R N 0.418 120.953 120.500 0.059 0.000 2.075 108 R HA -0.079 4.261 4.340 0.000 0.000 0.232 108 R C 2.723 179.034 176.300 0.019 0.000 1.126 108 R CA 1.068 57.184 56.100 0.027 0.000 0.963 108 R CB -0.551 29.732 30.300 -0.029 0.000 0.858 108 R HN 0.291 nan 8.270 nan 0.000 0.435 109 L N 0.997 122.228 121.223 0.013 0.000 2.042 109 L HA -0.198 4.142 4.340 0.000 0.000 0.210 109 L C 1.907 178.790 176.870 0.021 0.000 1.076 109 L CA 1.709 56.557 54.840 0.014 0.000 0.749 109 L CB -0.438 41.627 42.059 0.010 0.000 0.893 109 L HN 0.166 nan 8.230 nan 0.000 0.432 110 T N -0.482 114.087 114.554 0.026 0.000 2.746 110 T HA -0.202 4.148 4.350 0.000 0.000 0.267 110 T C 2.045 176.762 174.700 0.028 0.000 1.039 110 T CA 1.179 63.295 62.100 0.026 0.000 1.142 110 T CB -0.268 68.617 68.868 0.028 0.000 0.866 110 T HN 0.283 nan 8.240 nan 0.000 0.444 111 R N 0.721 121.240 120.500 0.031 0.000 2.075 111 R HA -0.063 4.277 4.340 0.000 0.000 0.232 111 R C 2.408 178.729 176.300 0.035 0.000 1.126 111 R CA 1.467 57.586 56.100 0.031 0.000 0.963 111 R CB -0.872 29.448 30.300 0.033 0.000 0.858 111 R HN 0.363 nan 8.270 nan 0.000 0.435 112 T N 0.668 115.242 114.554 0.034 0.000 2.821 112 T HA -0.074 4.276 4.350 0.000 0.000 0.267 112 T C 1.922 176.651 174.700 0.049 0.000 1.046 112 T CA 1.286 63.412 62.100 0.043 0.000 1.139 112 T CB -0.135 68.754 68.868 0.035 0.000 0.871 112 T HN 0.019 nan 8.240 nan 0.000 0.454 113 V N 1.825 121.761 119.914 0.037 0.000 2.407 113 V HA -0.173 3.947 4.120 0.000 0.000 0.248 113 V C 2.904 179.024 176.094 0.044 0.000 1.055 113 V CA 1.653 63.974 62.300 0.035 0.000 1.049 113 V CB -1.247 30.591 31.823 0.024 0.000 0.662 113 V HN 0.531 nan 8.190 nan 0.000 0.455 114 A N -0.233 122.612 122.820 0.041 0.000 1.930 114 A HA -0.223 4.097 4.320 0.000 0.000 0.217 114 A C 2.182 179.801 177.584 0.059 0.000 1.175 114 A CA 1.772 53.834 52.037 0.042 0.000 0.627 114 A CB -0.438 18.581 19.000 0.030 0.000 0.815 114 A HN 0.617 nan 8.150 nan 0.000 0.443 115 E N -0.365 119.877 120.200 0.069 0.000 2.077 115 E HA -0.126 4.224 4.350 0.000 0.000 0.193 115 E C 1.983 178.709 176.600 0.209 0.000 0.989 115 E CA 1.333 57.794 56.400 0.102 0.000 0.800 115 E CB -0.267 29.491 29.700 0.097 0.000 0.746 115 E HN 0.402 nan 8.360 nan 0.000 0.452 116 V N 1.965 121.981 119.914 0.171 0.000 2.261 116 V HA -0.248 3.872 4.120 0.000 0.000 0.246 116 V C 1.682 177.851 176.094 0.125 0.000 1.047 116 V CA 2.001 64.392 62.300 0.151 0.000 1.015 116 V CB -0.469 31.384 31.823 0.051 0.000 0.642 116 V HN 0.206 nan 8.190 nan 0.000 0.446 117 D N 0.488 120.938 120.400 0.084 0.000 2.149 117 D HA -0.121 4.519 4.640 0.000 0.000 0.198 117 D C 1.458 177.807 176.300 0.083 0.000 0.990 117 D CA 1.219 55.257 54.000 0.064 0.000 0.839 117 D CB -0.326 40.499 40.800 0.043 0.000 0.948 117 D HN 0.449 nan 8.370 nan 0.000 0.460 118 N N -0.180 118.579 118.700 0.098 0.000 2.273 118 N HA 0.014 4.754 4.740 0.000 0.000 0.231 118 N C -0.141 175.434 175.510 0.109 0.000 1.134 118 N CA -0.301 52.798 53.050 0.081 0.000 0.856 118 N CB 0.247 38.758 38.487 0.041 0.000 1.068 118 N HN 0.092 nan 8.380 nan 0.000 0.510 119 F N 3.926 123.876 119.950 0.001 0.000 2.623 119 F HA 0.030 4.557 4.527 0.000 0.000 0.383 119 F C -0.641 175.160 175.800 0.001 0.000 1.077 119 F CA -0.898 57.102 58.000 0.001 0.000 1.268 119 F CB 0.916 39.916 39.000 0.001 0.000 1.053 119 F HN 0.093 nan 8.300 nan 0.000 0.571 120 P HA 0.003 nan 4.420 nan 0.000 0.249 120 P C 0.110 177.194 177.300 -0.360 0.000 1.229 120 P CA 0.170 62.797 63.100 -0.788 0.000 0.788 120 P CB 0.182 31.498 31.700 -0.640 0.000 1.072 121 S N 0.340 115.940 115.700 -0.167 0.000 2.584 121 S HA 0.036 4.506 4.470 0.000 0.000 0.270 121 S C 1.266 175.826 174.600 -0.065 0.000 1.346 121 S CA -0.223 57.921 58.200 -0.093 0.000 1.018 121 S CB 1.091 64.264 63.200 -0.045 0.000 0.899 121 S HN 0.069 nan 8.310 nan 0.000 0.542 122 E N 0.582 120.754 120.200 -0.046 0.000 2.250 122 E HA 0.103 4.453 4.350 0.000 0.000 0.192 122 E C 0.657 177.257 176.600 -0.001 0.000 0.986 122 E CA 0.874 57.260 56.400 -0.023 0.000 0.849 122 E CB 0.293 29.980 29.700 -0.023 0.000 0.797 122 E HN 0.849 nan 8.360 nan 0.000 0.482 123 T N -4.800 109.753 114.554 -0.002 0.000 2.626 123 T HA 0.606 4.956 4.350 0.000 0.000 0.299 123 T C -0.415 174.288 174.700 0.006 0.000 1.181 123 T CA -0.364 61.740 62.100 0.006 0.000 1.053 123 T CB 1.382 70.253 68.868 0.004 0.000 1.566 123 T HN -0.003 nan 8.240 nan 0.000 0.486 124 S N 0.000 115.704 115.700 0.007 0.000 2.498 124 S HA 0.000 4.470 4.470 0.000 0.000 0.327 124 S CA 0.000 58.204 58.200 0.007 0.000 1.107 124 S CB 0.000 63.202 63.200 0.004 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517