REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bbo_1_U DATA FIRST_RESID 30 DATA SEQUENCE DEITTRGYSI SMSVDKARRV IDQIRGRSYA ETLMILELMP YRACYPIFKL DATA SEQUENCE IYSAAANASH NKQFNKANLI ISKAEVNKGI TLKKVKPRAR GRSYMILRPT DATA SEQUENCE CHITIVLRDI THFDSYDKFL ES 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.266 176.300 -0.057 0.000 2.045 30 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 30 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 31 E N 0.695 120.841 120.200 -0.089 0.000 1.987 31 E HA 0.004 4.355 4.350 0.000 0.000 0.200 31 E C 0.642 177.120 176.600 -0.203 0.000 0.990 31 E CA 0.807 57.100 56.400 -0.178 0.000 0.859 31 E CB 0.227 29.708 29.700 -0.365 0.000 0.805 31 E HN 0.464 nan 8.360 nan 0.000 0.499 32 I N 1.008 121.424 120.570 -0.256 0.000 2.339 32 I HA 0.139 4.309 4.170 0.000 0.000 0.290 32 I C -0.449 175.582 176.117 -0.143 0.000 0.994 32 I CA 0.116 61.289 61.300 -0.211 0.000 1.191 32 I CB 1.831 39.667 38.000 -0.274 0.000 1.343 32 I HN -0.169 nan 8.210 nan 0.000 0.458 33 T N 4.525 119.017 114.554 -0.102 0.000 2.912 33 T HA 0.570 4.921 4.350 0.000 0.000 0.326 33 T C -0.179 174.486 174.700 -0.060 0.000 1.080 33 T CA -0.708 61.350 62.100 -0.071 0.000 1.000 33 T CB 0.695 69.534 68.868 -0.047 0.000 1.008 33 T HN 0.695 nan 8.240 nan 0.000 0.473 34 T N 1.237 115.753 114.554 -0.065 0.000 2.893 34 T HA 0.876 5.226 4.350 0.000 0.000 0.293 34 T C -0.107 174.563 174.700 -0.050 0.000 1.027 34 T CA -0.839 61.226 62.100 -0.058 0.000 0.988 34 T CB 3.122 71.943 68.868 -0.078 0.000 1.043 34 T HN 0.394 nan 8.240 nan 0.000 0.461 35 R N 1.488 121.960 120.500 -0.047 0.000 4.140 35 R HA 0.589 4.930 4.340 0.000 0.000 0.090 35 R C 0.134 176.389 176.300 -0.075 0.000 0.487 35 R CA 0.899 56.970 56.100 -0.049 0.000 0.481 35 R CB 0.099 30.383 30.300 -0.027 0.000 0.578 35 R HN 1.341 nan 8.270 nan 0.000 0.339 36 G N -0.548 108.218 108.800 -0.056 0.000 2.367 36 G HA2 0.349 4.309 3.960 0.000 0.000 0.272 36 G HA3 0.349 4.309 3.960 0.000 0.000 0.272 36 G C -1.888 173.003 174.900 -0.014 0.000 1.271 36 G CA 0.082 45.084 45.100 -0.164 0.000 0.893 36 G HN 0.686 nan 8.290 nan 0.000 0.485 37 Y N -3.294 117.029 120.300 0.037 0.000 2.871 37 Y HA 0.671 5.221 4.550 0.000 0.000 0.331 37 Y C 0.724 176.636 175.900 0.019 0.000 1.378 37 Y CA -0.624 57.512 58.100 0.060 0.000 1.079 37 Y CB 0.619 39.094 38.460 0.024 0.000 1.441 37 Y HN 1.567 nan 8.280 nan 0.000 0.446 38 S N 0.063 115.986 115.700 0.370 0.000 3.581 38 S HA -0.198 4.272 4.470 0.000 0.000 0.354 38 S C -0.081 174.589 174.600 0.116 0.000 1.059 38 S CA 0.854 59.185 58.200 0.218 0.000 1.060 38 S CB -2.064 61.313 63.200 0.295 0.000 0.908 38 S HN 0.584 nan 8.310 nan 0.000 0.475 39 I N 0.889 121.518 120.570 0.098 0.000 2.836 39 I HA 0.061 4.231 4.170 0.000 0.000 0.285 39 I C 1.417 177.564 176.117 0.050 0.000 1.174 39 I CA 0.080 61.409 61.300 0.047 0.000 1.405 39 I CB 0.728 38.750 38.000 0.036 0.000 1.385 39 I HN 0.121 nan 8.210 nan 0.000 0.594 40 S N 4.479 120.201 115.700 0.037 0.000 2.631 40 S HA 0.188 4.658 4.470 0.000 0.000 0.217 40 S C 0.704 175.332 174.600 0.046 0.000 0.958 40 S CA 0.117 58.343 58.200 0.043 0.000 0.920 40 S CB -0.137 63.089 63.200 0.044 0.000 0.776 40 S HN 0.435 nan 8.310 nan 0.000 0.517 41 M N 0.210 119.837 119.600 0.046 0.000 2.088 41 M HA 0.297 4.777 4.480 0.000 0.000 0.197 41 M C 0.869 177.199 176.300 0.050 0.000 1.105 41 M CA -0.110 55.220 55.300 0.050 0.000 1.275 41 M CB 0.143 32.772 32.600 0.048 0.000 1.111 41 M HN 0.105 nan 8.290 nan 0.000 0.664 42 S N -1.094 114.636 115.700 0.050 0.000 2.810 42 S HA 0.538 5.008 4.470 0.000 0.000 0.315 42 S C 0.164 174.791 174.600 0.044 0.000 1.138 42 S CA -0.647 57.581 58.200 0.047 0.000 0.889 42 S CB 1.535 64.760 63.200 0.043 0.000 1.236 42 S HN 0.513 nan 8.310 nan 0.000 0.548 43 V N -1.000 118.938 119.914 0.039 0.000 3.523 43 V HA 0.323 4.444 4.120 0.000 0.000 0.255 43 V C 1.394 177.502 176.094 0.025 0.000 1.226 43 V CA 1.107 63.426 62.300 0.031 0.000 1.092 43 V CB -0.161 31.681 31.823 0.033 0.000 0.817 43 V HN 0.806 nan 8.190 nan 0.000 0.458 44 D N 1.390 121.807 120.400 0.029 0.000 2.355 44 D HA -0.063 4.577 4.640 0.000 0.000 0.233 44 D C 2.004 178.327 176.300 0.038 0.000 0.997 44 D CA 1.271 55.287 54.000 0.028 0.000 0.920 44 D CB 0.253 41.069 40.800 0.026 0.000 1.063 44 D HN 0.379 nan 8.370 nan 0.000 0.465 45 K N 0.837 121.267 120.400 0.050 0.000 2.113 45 K HA -0.057 4.263 4.320 0.000 0.000 0.208 45 K C 1.405 178.053 176.600 0.079 0.000 1.047 45 K CA 0.924 57.257 56.287 0.076 0.000 0.928 45 K CB -0.054 32.494 32.500 0.080 0.000 0.716 45 K HN 0.098 nan 8.250 nan 0.000 0.446 46 A N 0.545 123.398 122.820 0.055 0.000 2.336 46 A HA 0.268 4.588 4.320 0.000 0.000 0.278 46 A C 0.998 178.589 177.584 0.012 0.000 1.371 46 A CA 0.488 52.549 52.037 0.039 0.000 0.842 46 A CB 0.288 19.310 19.000 0.036 0.000 1.363 46 A HN 0.402 nan 8.150 nan 0.000 0.517 47 R N -1.745 118.752 120.500 -0.004 0.000 3.075 47 R HA -0.265 4.075 4.340 0.000 0.000 0.235 47 R C 1.724 178.004 176.300 -0.034 0.000 0.799 47 R CA 2.111 58.200 56.100 -0.018 0.000 1.783 47 R CB -1.347 28.945 30.300 -0.013 0.000 1.344 47 R HN 0.794 nan 8.270 nan 0.000 0.587 48 R N 0.810 121.287 120.500 -0.040 0.000 2.303 48 R HA -0.054 4.286 4.340 0.000 0.000 0.225 48 R C 1.538 177.759 176.300 -0.132 0.000 1.114 48 R CA 1.696 57.754 56.100 -0.071 0.000 1.007 48 R CB 0.114 30.378 30.300 -0.060 0.000 0.861 48 R HN 0.334 nan 8.270 nan 0.000 0.471 49 V N 0.982 120.820 119.914 -0.126 0.000 2.825 49 V HA -0.114 4.006 4.120 0.000 0.000 0.246 49 V C 2.058 178.107 176.094 -0.074 0.000 1.068 49 V CA 1.279 63.492 62.300 -0.146 0.000 1.088 49 V CB -0.039 31.715 31.823 -0.115 0.000 0.733 49 V HN 0.447 nan 8.190 nan 0.000 0.468 50 I N -1.878 118.665 120.570 -0.046 0.000 2.716 50 I HA -0.019 4.151 4.170 0.000 0.000 0.259 50 I C 1.620 177.720 176.117 -0.028 0.000 1.172 50 I CA 1.283 62.567 61.300 -0.026 0.000 1.478 50 I CB -0.527 37.461 38.000 -0.020 0.000 1.104 50 I HN 0.134 nan 8.210 nan 0.000 0.439 51 D N 1.181 121.559 120.400 -0.037 0.000 2.378 51 D HA -0.158 4.482 4.640 0.000 0.000 0.222 51 D C 1.884 178.166 176.300 -0.031 0.000 0.980 51 D CA 1.001 54.983 54.000 -0.031 0.000 0.907 51 D CB 0.202 40.983 40.800 -0.032 0.000 0.899 51 D HN 0.498 nan 8.370 nan 0.000 0.527 52 Q N 0.498 120.274 119.800 -0.040 0.000 2.392 52 Q HA 0.074 4.414 4.340 0.000 0.000 0.219 52 Q C 1.945 177.932 176.000 -0.021 0.000 0.895 52 Q CA 0.212 55.993 55.803 -0.037 0.000 0.929 52 Q CB 0.163 28.866 28.738 -0.059 0.000 1.077 52 Q HN 0.416 nan 8.270 nan 0.000 0.532 53 I N -2.128 118.433 120.570 -0.015 0.000 3.728 53 I HA 0.250 4.421 4.170 0.000 0.000 0.307 53 I C 0.849 176.968 176.117 0.005 0.000 1.276 53 I CA -0.358 60.942 61.300 -0.000 0.000 1.285 53 I CB -0.059 37.947 38.000 0.010 0.000 1.038 53 I HN -0.102 nan 8.210 nan 0.000 0.445 54 R N 2.292 122.791 120.500 -0.001 0.000 2.590 54 R HA 0.244 4.584 4.340 0.000 0.000 0.274 54 R C 1.174 177.478 176.300 0.007 0.000 1.061 54 R CA 1.134 57.235 56.100 0.003 0.000 1.081 54 R CB 0.404 30.702 30.300 -0.003 0.000 0.984 54 R HN 0.516 nan 8.270 nan 0.000 0.448 55 G N 3.119 111.927 108.800 0.014 0.000 2.166 55 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 55 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 55 G C -0.192 174.719 174.900 0.019 0.000 0.986 55 G CA 0.233 45.343 45.100 0.017 0.000 0.683 55 G HN 0.515 nan 8.290 nan 0.000 0.527 56 R N 0.471 120.985 120.500 0.023 0.000 2.604 56 R HA 0.645 4.986 4.340 0.000 0.000 0.287 56 R C 0.985 177.314 176.300 0.049 0.000 0.970 56 R CA 0.082 56.197 56.100 0.024 0.000 0.946 56 R CB 1.292 31.600 30.300 0.012 0.000 1.127 56 R HN 0.541 nan 8.270 nan 0.000 0.473 57 S N 1.026 116.758 115.700 0.052 0.000 2.617 57 S HA -0.045 4.425 4.470 0.000 0.000 0.255 57 S C 1.280 175.958 174.600 0.129 0.000 1.318 57 S CA -0.134 58.138 58.200 0.120 0.000 0.978 57 S CB 0.027 63.285 63.200 0.097 0.000 0.961 57 S HN 0.682 nan 8.310 nan 0.000 0.582 58 Y N -1.337 118.977 120.300 0.022 0.000 2.509 58 Y HA 0.328 4.879 4.550 0.000 0.000 0.293 58 Y C 1.961 177.879 175.900 0.030 0.000 1.133 58 Y CA 0.090 58.205 58.100 0.025 0.000 1.283 58 Y CB -1.212 37.265 38.460 0.029 0.000 1.001 58 Y HN 0.672 nan 8.280 nan 0.000 0.555 59 A N 1.054 123.493 122.820 -0.634 0.000 1.887 59 A HA 0.015 4.335 4.320 0.000 0.000 0.210 59 A C 1.980 179.443 177.584 -0.202 0.000 1.221 59 A CA 0.694 52.423 52.037 -0.514 0.000 0.635 59 A CB -0.521 18.099 19.000 -0.632 0.000 0.881 59 A HN 0.428 nan 8.150 nan 0.000 0.456 60 E N -0.550 119.565 120.200 -0.142 0.000 2.396 60 E HA -0.142 4.208 4.350 0.000 0.000 0.200 60 E C 1.630 178.212 176.600 -0.029 0.000 1.023 60 E CA 1.259 57.620 56.400 -0.065 0.000 0.857 60 E CB -0.165 29.510 29.700 -0.041 0.000 0.775 60 E HN 0.595 nan 8.360 nan 0.000 0.525 61 T N 0.139 114.681 114.554 -0.021 0.000 3.039 61 T HA -0.002 4.348 4.350 0.000 0.000 0.250 61 T C 1.543 176.272 174.700 0.048 0.000 1.052 61 T CA 0.220 62.330 62.100 0.018 0.000 1.125 61 T CB 0.178 69.066 68.868 0.033 0.000 0.908 61 T HN 0.139 nan 8.240 nan 0.000 0.473 62 L N -0.975 120.267 121.223 0.033 0.000 2.558 62 L HA 0.548 4.888 4.340 0.000 0.000 0.225 62 L C 1.788 178.720 176.870 0.103 0.000 1.128 62 L CA 0.960 55.859 54.840 0.097 0.000 0.868 62 L CB -0.706 41.379 42.059 0.043 0.000 1.006 62 L HN 0.161 nan 8.230 nan 0.000 0.454 63 M N -0.974 118.647 119.600 0.035 0.000 2.382 63 M HA 0.252 4.733 4.480 0.000 0.000 0.247 63 M C 1.731 178.044 176.300 0.022 0.000 1.104 63 M CA 0.655 55.967 55.300 0.020 0.000 1.030 63 M CB 0.646 33.237 32.600 -0.016 0.000 1.424 63 M HN 0.392 nan 8.290 nan 0.000 0.486 64 I N -0.174 120.416 120.570 0.033 0.000 3.445 64 I HA -0.024 4.146 4.170 0.000 0.000 0.288 64 I C 1.743 177.882 176.117 0.038 0.000 1.198 64 I CA 0.427 61.742 61.300 0.025 0.000 1.417 64 I CB 0.350 38.357 38.000 0.011 0.000 1.205 64 I HN 0.153 nan 8.210 nan 0.000 0.448 65 L N 1.591 122.860 121.223 0.076 0.000 2.083 65 L HA -0.195 4.145 4.340 0.000 0.000 0.209 65 L C 2.243 179.126 176.870 0.022 0.000 1.083 65 L CA 1.797 56.693 54.840 0.095 0.000 0.752 65 L CB -0.801 41.397 42.059 0.231 0.000 0.899 65 L HN 0.388 nan 8.230 nan 0.000 0.433 66 E N -0.299 119.899 120.200 -0.002 0.000 2.515 66 E HA -0.142 4.209 4.350 0.000 0.000 0.201 66 E C 1.448 178.009 176.600 -0.065 0.000 1.071 66 E CA 0.512 56.842 56.400 -0.117 0.000 0.880 66 E CB 0.115 29.764 29.700 -0.085 0.000 0.828 66 E HN 0.398 nan 8.360 nan 0.000 0.540 67 L N 0.006 121.220 121.223 -0.014 0.000 2.878 67 L HA 0.261 4.601 4.340 0.000 0.000 0.253 67 L C 0.451 177.349 176.870 0.046 0.000 1.135 67 L CA 0.149 54.992 54.840 0.005 0.000 0.943 67 L CB 0.044 42.110 42.059 0.011 0.000 1.307 67 L HN 0.262 nan 8.230 nan 0.000 0.545 68 M N 3.432 123.075 119.600 0.072 0.000 2.292 68 M HA 0.152 4.632 4.480 0.000 0.000 0.342 68 M C -1.471 174.974 176.300 0.242 0.000 1.538 68 M CA -1.580 53.832 55.300 0.187 0.000 1.163 68 M CB 0.069 32.738 32.600 0.115 0.000 1.823 68 M HN -0.114 nan 8.290 nan 0.000 0.462 69 P HA 0.020 nan 4.420 nan 0.000 0.271 69 P C -1.084 176.176 177.300 -0.067 0.000 1.535 69 P CA 0.397 63.512 63.100 0.025 0.000 0.820 69 P CB -0.433 31.220 31.700 -0.078 0.000 1.606 70 Y N -0.648 119.652 120.300 -0.001 0.000 2.387 70 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 70 Y C 1.973 177.887 175.900 0.023 0.000 1.067 70 Y CA -1.085 57.023 58.100 0.012 0.000 1.114 70 Y CB 1.162 39.633 38.460 0.019 0.000 1.208 70 Y HN -0.211 nan 8.280 nan 0.000 0.458 71 R N 1.629 122.224 120.500 0.158 0.000 2.115 71 R HA -0.125 4.215 4.340 0.000 0.000 0.230 71 R C 1.790 178.186 176.300 0.160 0.000 1.111 71 R CA 1.249 57.426 56.100 0.128 0.000 0.976 71 R CB -0.208 30.148 30.300 0.094 0.000 0.870 71 R HN 0.947 nan 8.270 nan 0.000 0.445 72 A N 0.505 123.427 122.820 0.169 0.000 2.084 72 A HA -0.227 4.093 4.320 0.000 0.000 0.221 72 A C 2.319 179.985 177.584 0.137 0.000 1.161 72 A CA 1.495 53.609 52.037 0.130 0.000 0.653 72 A CB -1.250 17.812 19.000 0.103 0.000 0.802 72 A HN 0.657 nan 8.150 nan 0.000 0.457 73 C N -2.177 117.222 119.300 0.165 0.000 2.413 73 C HA 0.039 4.500 4.460 0.000 0.000 0.292 73 C C 0.658 175.821 174.990 0.288 0.000 1.435 73 C CA 0.826 59.951 59.018 0.179 0.000 1.791 73 C CB -1.588 26.225 27.740 0.121 0.000 1.784 73 C HN 0.546 nan 8.230 nan 0.000 0.548 74 Y N 0.483 120.842 120.300 0.099 0.000 2.504 74 Y HA 0.462 5.012 4.550 0.000 0.000 0.344 74 Y C -2.310 173.640 175.900 0.084 0.000 1.023 74 Y CA -2.390 55.777 58.100 0.111 0.000 1.020 74 Y CB 1.527 40.037 38.460 0.084 0.000 1.282 74 Y HN -0.063 nan 8.280 nan 0.000 0.454 75 P HA 0.156 nan 4.420 nan 0.000 0.253 75 P C 0.691 177.889 177.300 -0.169 0.000 1.508 75 P CA 0.665 63.285 63.100 -0.800 0.000 0.883 75 P CB -0.130 31.090 31.700 -0.799 0.000 1.519 76 I N -1.808 118.776 120.570 0.023 0.000 2.928 76 I HA -0.151 4.020 4.170 0.000 0.000 0.266 76 I C 2.018 178.240 176.117 0.175 0.000 1.234 76 I CA 0.752 62.098 61.300 0.077 0.000 1.483 76 I CB -0.468 37.581 38.000 0.081 0.000 1.097 76 I HN -0.067 nan 8.210 nan 0.000 0.455 77 F N 2.951 122.980 119.950 0.132 0.000 2.113 77 F HA -0.209 4.318 4.527 0.000 0.000 0.297 77 F C 2.461 178.359 175.800 0.163 0.000 1.103 77 F CA 1.659 59.753 58.000 0.156 0.000 1.248 77 F CB -0.248 38.878 39.000 0.210 0.000 0.999 77 F HN -0.023 nan 8.300 nan 0.000 0.475 78 K N -0.023 120.472 120.400 0.159 0.000 2.439 78 K HA -0.086 4.235 4.320 0.000 0.000 0.197 78 K C 1.859 178.482 176.600 0.038 0.000 1.041 78 K CA 1.191 57.522 56.287 0.073 0.000 0.970 78 K CB -0.558 32.060 32.500 0.197 0.000 0.773 78 K HN 0.388 nan 8.250 nan 0.000 0.479 79 L N 1.696 122.927 121.223 0.014 0.000 1.988 79 L HA -0.057 4.283 4.340 0.000 0.000 0.207 79 L C 2.165 179.028 176.870 -0.011 0.000 1.071 79 L CA 1.305 56.140 54.840 -0.008 0.000 0.744 79 L CB -0.629 41.426 42.059 -0.006 0.000 0.893 79 L HN 0.236 nan 8.230 nan 0.000 0.433 80 I N -1.228 119.340 120.570 -0.004 0.000 2.423 80 I HA -0.306 3.865 4.170 0.000 0.000 0.254 80 I C 2.217 178.351 176.117 0.028 0.000 1.151 80 I CA 1.499 62.804 61.300 0.008 0.000 1.421 80 I CB -0.541 37.469 38.000 0.017 0.000 1.079 80 I HN 0.518 nan 8.210 nan 0.000 0.431 81 Y N -0.423 119.789 120.300 -0.148 0.000 2.420 81 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 81 Y C 2.669 178.517 175.900 -0.087 0.000 1.119 81 Y CA 1.211 59.231 58.100 -0.134 0.000 1.229 81 Y CB -0.416 37.913 38.460 -0.217 0.000 1.026 81 Y HN 0.237 nan 8.280 nan 0.000 0.554 82 S N -0.143 115.496 115.700 -0.102 0.000 2.357 82 S HA -0.108 4.363 4.470 0.000 0.000 0.221 82 S C 2.314 176.809 174.600 -0.175 0.000 1.031 82 S CA 1.130 59.237 58.200 -0.154 0.000 0.982 82 S CB -0.717 62.439 63.200 -0.073 0.000 0.853 82 S HN 0.549 nan 8.310 nan 0.000 0.458 83 A N 1.327 124.071 122.820 -0.126 0.000 1.978 83 A HA 0.396 4.716 4.320 0.000 0.000 0.220 83 A C 1.320 178.800 177.584 -0.173 0.000 1.170 83 A CA 1.413 53.372 52.037 -0.131 0.000 0.636 83 A CB -0.968 17.980 19.000 -0.087 0.000 0.810 83 A HN 0.731 nan 8.150 nan 0.000 0.448 84 A N -3.348 119.364 122.820 -0.181 0.000 2.378 84 A HA 0.671 4.991 4.320 0.000 0.000 0.293 84 A C 1.637 179.028 177.584 -0.321 0.000 1.250 84 A CA 0.383 52.300 52.037 -0.200 0.000 0.915 84 A CB 0.036 18.980 19.000 -0.094 0.000 1.402 84 A HN 2.023 nan 8.150 nan 0.000 0.502 85 A N -0.906 121.740 122.820 -0.290 0.000 1.467 85 A HA -0.309 4.011 4.320 0.000 0.000 0.224 85 A C 1.671 179.005 177.584 -0.416 0.000 0.387 85 A CA 2.194 54.046 52.037 -0.308 0.000 1.098 85 A CB -2.497 16.195 19.000 -0.514 0.000 1.464 85 A HN 0.851 nan 8.150 nan 0.000 0.719 86 N N 0.353 118.775 118.700 -0.462 0.000 2.120 86 N HA 0.028 4.769 4.740 0.000 0.000 0.188 86 N C 1.762 176.852 175.510 -0.699 0.000 1.024 86 N CA 1.840 54.472 53.050 -0.698 0.000 0.852 86 N CB -0.583 37.724 38.487 -0.299 0.000 1.003 86 N HN 1.124 nan 8.380 nan 0.000 0.424 87 A N 0.217 122.783 122.820 -0.423 0.000 2.248 87 A HA 0.057 4.377 4.320 0.000 0.000 0.210 87 A C 2.071 179.516 177.584 -0.231 0.000 1.174 87 A CA 0.759 52.589 52.037 -0.345 0.000 0.750 87 A CB -0.181 18.594 19.000 -0.375 0.000 0.780 87 A HN 0.180 nan 8.150 nan 0.000 0.478 88 S N -0.907 114.616 115.700 -0.295 0.000 2.475 88 S HA 0.036 4.506 4.470 0.000 0.000 0.224 88 S C 1.568 176.121 174.600 -0.079 0.000 1.042 88 S CA 0.927 59.044 58.200 -0.138 0.000 0.935 88 S CB -0.204 62.930 63.200 -0.110 0.000 0.801 88 S HN 1.011 nan 8.310 nan 0.000 0.509 89 H N 0.206 119.263 119.070 -0.022 0.000 2.750 89 H HA 0.418 4.974 4.556 0.000 0.000 0.263 89 H C 1.396 176.715 175.328 -0.014 0.000 0.964 89 H CA 0.138 56.177 56.048 -0.015 0.000 1.205 89 H CB -0.335 29.413 29.762 -0.022 0.000 1.454 89 H HN 0.094 nan 8.280 nan 0.000 0.503 90 N N 0.015 118.697 118.700 -0.029 0.000 2.305 90 N HA 0.041 4.781 4.740 0.000 0.000 0.179 90 N C 0.553 176.066 175.510 0.005 0.000 1.019 90 N CA 0.670 53.744 53.050 0.040 0.000 0.869 90 N CB 0.443 38.900 38.487 -0.049 0.000 1.000 90 N HN 0.239 nan 8.380 nan 0.000 0.431 91 K N 0.486 120.870 120.400 -0.027 0.000 2.331 91 K HA 0.285 4.605 4.320 0.000 0.000 0.238 91 K C -0.809 175.885 176.600 0.157 0.000 1.058 91 K CA -0.402 55.920 56.287 0.059 0.000 0.871 91 K CB 1.121 33.619 32.500 -0.004 0.000 1.292 91 K HN -0.190 nan 8.250 nan 0.000 0.470 92 Q N 1.284 121.242 119.800 0.263 0.000 3.150 92 Q HA 0.273 4.613 4.340 0.000 0.000 0.297 92 Q C -1.208 174.882 176.000 0.150 0.000 1.382 92 Q CA -0.114 55.784 55.803 0.158 0.000 1.059 92 Q CB -0.032 28.733 28.738 0.045 0.000 1.559 92 Q HN 0.192 nan 8.270 nan 0.000 0.548 93 F N 0.857 120.763 119.950 -0.072 0.000 2.499 93 F HA 0.305 4.832 4.527 0.000 0.000 0.333 93 F C 0.420 176.155 175.800 -0.108 0.000 1.138 93 F CA -1.277 56.670 58.000 -0.088 0.000 0.945 93 F CB 1.074 40.013 39.000 -0.103 0.000 1.181 93 F HN 0.147 nan 8.300 nan 0.000 0.435 94 N N 3.115 121.802 118.700 -0.020 0.000 2.371 94 N HA 0.028 4.768 4.740 0.000 0.000 0.243 94 N C 1.340 176.774 175.510 -0.126 0.000 1.287 94 N CA -0.084 52.930 53.050 -0.060 0.000 0.911 94 N CB 0.860 39.302 38.487 -0.076 0.000 1.142 94 N HN 0.668 nan 8.380 nan 0.000 0.451 95 K N -0.353 119.945 120.400 -0.169 0.000 2.147 95 K HA 0.023 4.343 4.320 0.000 0.000 0.205 95 K C 0.883 176.990 176.600 -0.822 0.000 1.049 95 K CA 0.768 56.842 56.287 -0.355 0.000 0.936 95 K CB 0.045 32.451 32.500 -0.156 0.000 0.722 95 K HN 0.454 nan 8.250 nan 0.000 0.446 96 A N 1.294 123.859 122.820 -0.424 0.000 2.257 96 A HA 0.272 4.592 4.320 0.000 0.000 0.290 96 A C 0.008 177.487 177.584 -0.175 0.000 1.201 96 A CA -0.273 51.593 52.037 -0.285 0.000 0.863 96 A CB 0.117 19.128 19.000 0.018 0.000 1.256 96 A HN 0.475 nan 8.150 nan 0.000 0.506 97 N N -2.173 116.526 118.700 -0.001 0.000 2.778 97 N HA -0.147 4.593 4.740 0.000 0.000 0.249 97 N C -0.628 174.897 175.510 0.024 0.000 1.069 97 N CA 1.170 54.232 53.050 0.020 0.000 0.831 97 N CB -1.419 37.060 38.487 -0.014 0.000 1.142 97 N HN 0.566 nan 8.380 nan 0.000 0.573 98 L N 1.125 122.342 121.223 -0.009 0.000 2.292 98 L HA 0.569 4.909 4.340 0.000 0.000 0.284 98 L C 0.538 177.490 176.870 0.136 0.000 1.065 98 L CA -0.154 54.705 54.840 0.032 0.000 0.806 98 L CB 1.386 43.379 42.059 -0.110 0.000 1.175 98 L HN 0.119 nan 8.230 nan 0.000 0.431 99 I N 3.617 124.249 120.570 0.104 0.000 2.656 99 I HA 0.353 4.523 4.170 0.000 0.000 0.292 99 I C -0.401 175.755 176.117 0.064 0.000 1.144 99 I CA -0.730 60.626 61.300 0.093 0.000 1.038 99 I CB 2.294 40.339 38.000 0.075 0.000 1.244 99 I HN 0.473 nan 8.210 nan 0.000 0.420 100 I N 6.753 127.355 120.570 0.053 0.000 2.574 100 I HA -0.030 4.141 4.170 0.000 0.000 0.291 100 I C 1.364 177.495 176.117 0.023 0.000 1.131 100 I CA 0.444 61.762 61.300 0.030 0.000 1.352 100 I CB 0.739 38.753 38.000 0.024 0.000 1.431 100 I HN 0.672 nan 8.210 nan 0.000 0.543 101 S N 5.243 120.955 115.700 0.019 0.000 2.329 101 S HA -0.073 4.397 4.470 0.000 0.000 0.215 101 S C 0.954 175.558 174.600 0.006 0.000 1.031 101 S CA 1.088 59.298 58.200 0.017 0.000 0.985 101 S CB 0.252 63.464 63.200 0.019 0.000 0.917 101 S HN 0.550 nan 8.310 nan 0.000 0.441 102 K N 0.469 120.868 120.400 -0.002 0.000 2.203 102 K HA 0.730 5.050 4.320 0.000 0.000 0.251 102 K C -1.525 175.066 176.600 -0.014 0.000 0.944 102 K CA -0.162 56.119 56.287 -0.009 0.000 0.829 102 K CB 1.735 34.228 32.500 -0.012 0.000 1.125 102 K HN 0.322 nan 8.250 nan 0.000 0.430 103 A N 3.112 125.921 122.820 -0.018 0.000 2.530 103 A HA 0.560 4.880 4.320 0.000 0.000 0.297 103 A C -1.882 175.684 177.584 -0.030 0.000 1.059 103 A CA -0.752 51.270 52.037 -0.024 0.000 0.782 103 A CB 1.021 20.011 19.000 -0.017 0.000 1.301 103 A HN 0.701 nan 8.150 nan 0.000 0.394 104 E N 1.301 121.475 120.200 -0.044 0.000 2.400 104 E HA 0.459 4.809 4.350 0.000 0.000 0.285 104 E C -2.009 174.543 176.600 -0.080 0.000 1.005 104 E CA -0.614 55.754 56.400 -0.052 0.000 0.816 104 E CB 0.935 30.606 29.700 -0.048 0.000 1.220 104 E HN 0.663 nan 8.360 nan 0.000 0.426 105 V N 3.132 123.002 119.914 -0.073 0.000 2.370 105 V HA 0.420 4.540 4.120 0.000 0.000 0.279 105 V C -0.168 175.860 176.094 -0.110 0.000 1.029 105 V CA -0.724 61.519 62.300 -0.095 0.000 0.870 105 V CB 1.037 32.832 31.823 -0.046 0.000 0.984 105 V HN 0.552 nan 8.190 nan 0.000 0.451 106 N N 3.288 121.856 118.700 -0.220 0.000 2.335 106 N HA 0.369 5.109 4.740 0.000 0.000 0.304 106 N C -0.678 174.848 175.510 0.027 0.000 1.135 106 N CA -0.837 52.121 53.050 -0.154 0.000 0.817 106 N CB 2.155 40.487 38.487 -0.257 0.000 1.294 106 N HN 0.412 nan 8.380 nan 0.000 0.497 107 K N 0.951 121.436 120.400 0.141 0.000 2.234 107 K HA 0.351 4.672 4.320 0.000 0.000 0.282 107 K C 0.350 177.097 176.600 0.246 0.000 1.039 107 K CA -0.197 56.195 56.287 0.175 0.000 0.928 107 K CB 0.815 33.367 32.500 0.086 0.000 1.039 107 K HN 0.734 nan 8.250 nan 0.000 0.470 108 G N 4.123 113.012 108.800 0.148 0.000 3.372 108 G HA2 0.170 4.130 3.960 0.000 0.000 0.178 108 G HA3 0.170 4.130 3.960 0.000 0.000 0.178 108 G C -0.116 174.742 174.900 -0.070 0.000 1.817 108 G CA -0.449 44.583 45.100 -0.113 0.000 0.996 108 G HN 0.637 nan 8.290 nan 0.000 0.559 109 I N 0.389 120.907 120.570 -0.086 0.000 2.385 109 I HA 0.521 4.691 4.170 0.000 0.000 0.294 109 I C -0.136 175.970 176.117 -0.018 0.000 0.988 109 I CA -0.341 60.926 61.300 -0.054 0.000 1.265 109 I CB 1.967 39.923 38.000 -0.073 0.000 1.388 109 I HN 0.407 nan 8.210 nan 0.000 0.480 110 T N 7.145 121.694 114.554 -0.008 0.000 2.940 110 T HA 0.476 4.827 4.350 0.000 0.000 0.288 110 T C -1.022 173.681 174.700 0.005 0.000 1.033 110 T CA -0.704 61.399 62.100 0.005 0.000 1.033 110 T CB 1.274 70.148 68.868 0.011 0.000 1.079 110 T HN 0.568 nan 8.240 nan 0.000 0.496 111 L N 3.538 124.769 121.223 0.013 0.000 2.333 111 L HA 0.595 4.935 4.340 0.000 0.000 0.280 111 L C -0.099 176.783 176.870 0.021 0.000 1.004 111 L CA -0.830 54.019 54.840 0.014 0.000 0.820 111 L CB 1.228 43.297 42.059 0.016 0.000 1.247 111 L HN 0.649 nan 8.230 nan 0.000 0.416 112 K N 6.316 126.728 120.400 0.020 0.000 2.171 112 K HA 0.155 4.475 4.320 0.000 0.000 0.274 112 K C -0.365 176.256 176.600 0.035 0.000 1.110 112 K CA -0.266 56.038 56.287 0.029 0.000 0.952 112 K CB 0.373 32.888 32.500 0.025 0.000 1.309 112 K HN 0.536 nan 8.250 nan 0.000 0.414 113 K N 2.422 122.850 120.400 0.047 0.000 2.090 113 K HA 0.318 4.638 4.320 0.000 0.000 0.250 113 K C -1.061 175.582 176.600 0.071 0.000 1.004 113 K CA -0.751 55.565 56.287 0.050 0.000 0.919 113 K CB 1.204 33.735 32.500 0.052 0.000 1.045 113 K HN 0.252 nan 8.250 nan 0.000 0.471 114 V N 2.687 122.628 119.914 0.045 0.000 2.588 114 V HA 0.377 4.498 4.120 0.000 0.000 0.304 114 V C -1.131 174.935 176.094 -0.046 0.000 1.042 114 V CA -0.850 61.461 62.300 0.019 0.000 0.877 114 V CB 1.720 33.533 31.823 -0.017 0.000 0.996 114 V HN 0.744 nan 8.190 nan 0.000 0.425 115 K N 4.973 125.271 120.400 -0.171 0.000 2.545 115 K HA 0.523 4.843 4.320 0.000 0.000 0.252 115 K C -2.875 173.327 176.600 -0.663 0.000 0.948 115 K CA -1.686 54.442 56.287 -0.266 0.000 0.827 115 K CB 2.558 35.054 32.500 -0.007 0.000 1.128 115 K HN 0.369 nan 8.250 nan 0.000 0.429 116 P HA 0.088 nan 4.420 nan 0.000 0.269 116 P C -0.037 177.072 177.300 -0.319 0.000 1.217 116 P CA -0.095 62.802 63.100 -0.338 0.000 0.783 116 P CB 0.790 32.391 31.700 -0.165 0.000 0.898 117 R N 0.472 120.850 120.500 -0.204 0.000 3.464 117 R HA 0.400 4.740 4.340 0.000 0.000 0.053 117 R C -1.095 175.207 176.300 0.003 0.000 0.786 117 R CA 0.392 56.469 56.100 -0.039 0.000 2.479 117 R CB -0.056 30.323 30.300 0.132 0.000 1.406 117 R HN 0.434 nan 8.270 nan 0.000 0.473 118 A N 1.134 123.956 122.820 0.003 0.000 2.741 118 A HA 0.450 4.770 4.320 0.000 0.000 0.298 118 A C -0.247 177.342 177.584 0.008 0.000 1.153 118 A CA -0.175 51.871 52.037 0.017 0.000 0.816 118 A CB 0.622 19.648 19.000 0.045 0.000 1.396 118 A HN 0.504 nan 8.150 nan 0.000 0.407 119 R N 0.733 121.227 120.500 -0.011 0.000 4.010 119 R HA -0.216 4.124 4.340 0.000 0.000 0.409 119 R C 0.894 177.183 176.300 -0.018 0.000 1.120 119 R CA 1.601 57.695 56.100 -0.010 0.000 1.244 119 R CB -1.867 28.436 30.300 0.004 0.000 1.799 119 R HN 2.558 nan 8.270 nan 0.000 0.559 120 G N 0.829 109.608 108.800 -0.035 0.000 2.686 120 G HA2 -0.204 3.757 3.960 0.000 0.000 0.211 120 G HA3 -0.204 3.757 3.960 0.000 0.000 0.211 120 G C 0.106 175.015 174.900 0.016 0.000 0.829 120 G CA 0.765 45.835 45.100 -0.050 0.000 0.993 120 G HN 0.475 nan 8.290 nan 0.000 0.330 121 R N 0.235 120.783 120.500 0.081 0.000 3.730 121 R HA 0.138 4.479 4.340 0.000 0.000 0.089 121 R C 1.874 178.254 176.300 0.134 0.000 0.744 121 R CA 1.308 57.460 56.100 0.087 0.000 1.870 121 R CB -0.588 29.748 30.300 0.060 0.000 1.596 121 R HN 1.092 nan 8.270 nan 0.000 0.447 122 S N 1.073 116.882 115.700 0.182 0.000 3.811 122 S HA 0.404 4.874 4.470 0.000 0.000 0.205 122 S C -0.852 173.832 174.600 0.141 0.000 1.445 122 S CA -0.379 57.899 58.200 0.130 0.000 1.097 122 S CB -0.662 62.580 63.200 0.069 0.000 1.350 122 S HN 0.250 nan 8.310 nan 0.000 0.471 123 Y N -0.152 120.150 120.300 0.003 0.000 2.562 123 Y HA 0.597 5.147 4.550 0.000 0.000 0.345 123 Y C 0.577 176.479 175.900 0.004 0.000 1.045 123 Y CA -1.088 57.015 58.100 0.004 0.000 1.028 123 Y CB 2.147 40.609 38.460 0.004 0.000 1.297 123 Y HN 0.246 nan 8.280 nan 0.000 0.463 124 M N 0.758 120.422 119.600 0.107 0.000 1.778 124 M HA 0.339 4.819 4.480 0.000 0.000 0.187 124 M C -0.988 175.354 176.300 0.071 0.000 1.383 124 M CA -0.002 55.339 55.300 0.069 0.000 0.883 124 M CB 1.186 33.797 32.600 0.019 0.000 1.599 124 M HN 0.510 nan 8.290 nan 0.000 0.592 125 I N 2.911 123.505 120.570 0.040 0.000 8.900 125 I HA -0.268 3.902 4.170 0.000 0.000 0.126 125 I C -1.405 174.731 176.117 0.032 0.000 1.856 125 I CA 0.366 61.693 61.300 0.045 0.000 2.051 125 I CB -0.524 37.536 38.000 0.100 0.000 3.903 125 I HN 0.298 nan 8.210 nan 0.000 0.173 126 L N 6.491 127.727 121.223 0.022 0.000 2.505 126 L HA 0.525 4.865 4.340 0.000 0.000 0.259 126 L C -0.399 176.484 176.870 0.022 0.000 0.952 126 L CA -0.737 54.115 54.840 0.020 0.000 0.840 126 L CB 2.290 44.358 42.059 0.013 0.000 1.358 126 L HN 0.486 nan 8.230 nan 0.000 0.409 127 R N 2.307 122.821 120.500 0.024 0.000 2.423 127 R HA 0.304 4.644 4.340 0.000 0.000 0.293 127 R C -2.458 173.860 176.300 0.030 0.000 1.196 127 R CA -1.753 54.363 56.100 0.028 0.000 1.262 127 R CB 0.616 30.934 30.300 0.030 0.000 1.116 127 R HN 0.205 nan 8.270 nan 0.000 0.566 128 P HA -0.093 nan 4.420 nan 0.000 0.250 128 P C 0.106 177.437 177.300 0.051 0.000 1.198 128 P CA 0.660 63.783 63.100 0.039 0.000 1.118 128 P CB 0.404 32.125 31.700 0.034 0.000 1.208 129 T N 2.811 117.400 114.554 0.059 0.000 2.816 129 T HA 0.442 4.792 4.350 0.000 0.000 0.282 129 T C 0.026 174.801 174.700 0.126 0.000 0.993 129 T CA -0.399 61.748 62.100 0.078 0.000 0.994 129 T CB 0.126 69.034 68.868 0.066 0.000 1.025 129 T HN 0.511 nan 8.240 nan 0.000 0.529 130 C N 3.711 123.099 119.300 0.147 0.000 2.712 130 C HA 0.825 5.286 4.460 0.000 0.000 0.308 130 C C -0.287 174.860 174.990 0.261 0.000 1.201 130 C CA -0.848 58.279 59.018 0.182 0.000 1.554 130 C CB 0.990 28.776 27.740 0.076 0.000 2.117 130 C HN 1.066 nan 8.230 nan 0.000 0.480 131 H N 1.914 121.013 119.070 0.048 0.000 2.947 131 H HA 0.342 4.899 4.556 0.000 0.000 0.222 131 H C -0.302 175.053 175.328 0.045 0.000 1.414 131 H CA -0.720 55.371 56.048 0.071 0.000 1.224 131 H CB -0.775 29.061 29.762 0.124 0.000 2.100 131 H HN 0.934 nan 8.280 nan 0.000 0.524 132 I N 2.482 122.992 120.570 -0.102 0.000 3.058 132 I HA -0.013 4.158 4.170 0.000 0.000 0.299 132 I C -0.237 175.841 176.117 -0.066 0.000 1.238 132 I CA 1.285 62.514 61.300 -0.118 0.000 1.423 132 I CB 0.712 38.674 38.000 -0.064 0.000 1.330 132 I HN 0.631 nan 8.210 nan 0.000 0.589 133 T N 6.708 121.222 114.554 -0.067 0.000 3.176 133 T HA 0.446 4.797 4.350 0.000 0.000 0.337 133 T C -0.353 174.325 174.700 -0.037 0.000 0.957 133 T CA -0.778 61.301 62.100 -0.036 0.000 1.092 133 T CB 0.270 69.127 68.868 -0.018 0.000 1.018 133 T HN 0.568 nan 8.240 nan 0.000 0.473 134 I N 0.577 121.126 120.570 -0.035 0.000 3.514 134 I HA 0.955 5.125 4.170 0.000 0.000 0.300 134 I C -0.675 175.418 176.117 -0.040 0.000 1.194 134 I CA -1.382 59.898 61.300 -0.032 0.000 0.968 134 I CB 1.646 39.631 38.000 -0.026 0.000 1.418 134 I HN 0.456 nan 8.210 nan 0.000 0.614 135 V N 2.437 122.328 119.914 -0.038 0.000 3.000 135 V HA 0.515 4.636 4.120 0.000 0.000 0.300 135 V C -1.214 174.852 176.094 -0.046 0.000 1.251 135 V CA -0.509 61.758 62.300 -0.055 0.000 0.972 135 V CB 2.193 33.986 31.823 -0.051 0.000 1.065 135 V HN 0.723 nan 8.190 nan 0.000 0.431 136 L N 5.494 126.671 121.223 -0.076 0.000 2.322 136 L HA 0.827 5.167 4.340 0.000 0.000 0.269 136 L C -0.215 176.630 176.870 -0.042 0.000 1.012 136 L CA -0.792 54.020 54.840 -0.046 0.000 0.815 136 L CB 2.093 44.117 42.059 -0.058 0.000 1.295 136 L HN 0.782 nan 8.230 nan 0.000 0.438 137 R N 0.109 120.658 120.500 0.081 0.000 2.690 137 R HA 0.232 4.572 4.340 0.000 0.000 0.269 137 R C -1.583 174.875 176.300 0.263 0.000 1.037 137 R CA -0.719 55.540 56.100 0.266 0.000 0.877 137 R CB 1.847 32.258 30.300 0.185 0.000 1.255 137 R HN 0.608 nan 8.270 nan 0.000 0.467 138 D N 1.689 122.261 120.400 0.286 0.000 2.335 138 D HA 0.073 4.713 4.640 0.000 0.000 0.236 138 D C -0.021 176.312 176.300 0.055 0.000 1.297 138 D CA 0.361 54.392 54.000 0.052 0.000 0.906 138 D CB 0.687 41.393 40.800 -0.157 0.000 1.164 138 D HN 0.356 nan 8.370 nan 0.000 0.469 139 I N -0.250 120.341 120.570 0.036 0.000 2.493 139 I HA 0.056 4.226 4.170 0.000 0.000 0.298 139 I C 1.316 177.474 176.117 0.069 0.000 0.998 139 I CA -0.335 60.999 61.300 0.058 0.000 1.137 139 I CB 1.931 39.968 38.000 0.062 0.000 1.310 139 I HN 0.300 nan 8.210 nan 0.000 0.445 140 T N 4.595 119.201 114.554 0.086 0.000 3.407 140 T HA 0.016 4.366 4.350 0.000 0.000 0.204 140 T C 0.078 174.895 174.700 0.195 0.000 0.879 140 T CA 1.493 63.653 62.100 0.100 0.000 2.438 140 T CB -0.229 68.688 68.868 0.080 0.000 1.594 140 T HN 0.884 nan 8.240 nan 0.000 0.353 141 H N -0.737 118.381 119.070 0.080 0.000 4.339 141 H HA -0.118 4.438 4.556 0.000 0.000 0.258 141 H C -1.411 174.041 175.328 0.208 0.000 0.579 141 H CA 0.407 56.521 56.048 0.110 0.000 0.709 141 H CB -1.141 28.664 29.762 0.071 0.000 1.090 141 H HN 0.469 nan 8.280 nan 0.000 0.300 142 F N 5.640 125.192 119.950 -0.663 0.000 3.164 142 F HA 0.255 4.782 4.527 0.000 0.000 0.375 142 F C -1.634 173.871 175.800 -0.493 0.000 1.257 142 F CA -0.323 57.408 58.000 -0.447 0.000 1.171 142 F CB 0.703 39.589 39.000 -0.189 0.000 1.588 142 F HN 0.594 nan 8.300 nan 0.000 0.604 143 D N 2.720 122.620 120.400 -0.834 0.000 2.192 143 D HA 0.528 5.168 4.640 0.000 0.000 0.246 143 D C -1.014 174.950 176.300 -0.560 0.000 1.042 143 D CA -0.655 53.018 54.000 -0.545 0.000 0.847 143 D CB 2.037 42.733 40.800 -0.173 0.000 1.186 143 D HN 0.281 nan 8.370 nan 0.000 0.461 144 S N 1.666 117.116 115.700 -0.417 0.000 2.488 144 S HA 0.057 4.527 4.470 0.000 0.000 0.151 144 S C -0.902 173.638 174.600 -0.100 0.000 1.401 144 S CA -0.774 57.244 58.200 -0.304 0.000 1.221 144 S CB -0.301 62.623 63.200 -0.460 0.000 1.407 144 S HN 0.498 nan 8.310 nan 0.000 0.406 145 Y N 2.738 122.957 120.300 -0.136 0.000 2.497 145 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 145 Y C 0.041 175.899 175.900 -0.070 0.000 1.199 145 Y CA 0.125 58.178 58.100 -0.078 0.000 1.425 145 Y CB 0.513 38.942 38.460 -0.052 0.000 1.291 145 Y HN 0.518 nan 8.280 nan 0.000 0.562 146 D N 3.615 123.579 120.400 -0.727 0.000 2.936 146 D HA 0.422 5.062 4.640 0.000 0.000 0.238 146 D C -1.860 174.024 176.300 -0.694 0.000 1.248 146 D CA -0.727 52.921 54.000 -0.587 0.000 0.903 146 D CB 0.867 41.489 40.800 -0.297 0.000 1.544 146 D HN 0.494 nan 8.370 nan 0.000 0.543 147 K N 0.866 120.942 120.400 -0.541 0.000 2.495 147 K HA 0.703 5.023 4.320 0.000 0.000 0.268 147 K C -1.633 174.866 176.600 -0.168 0.000 1.008 147 K CA -0.707 55.443 56.287 -0.229 0.000 0.882 147 K CB 0.754 33.144 32.500 -0.183 0.000 1.443 147 K HN 0.149 nan 8.250 nan 0.000 0.447 148 F N 0.810 120.706 119.950 -0.090 0.000 2.444 148 F HA 0.532 5.060 4.527 0.000 0.000 0.342 148 F C -0.776 175.008 175.800 -0.028 0.000 1.121 148 F CA -1.079 56.889 58.000 -0.053 0.000 0.997 148 F CB 1.740 40.715 39.000 -0.043 0.000 1.130 148 F HN 0.386 nan 8.300 nan 0.000 0.454 149 L N 3.876 125.159 121.223 0.101 0.000 2.417 149 L HA 0.386 4.727 4.340 0.000 0.000 0.259 149 L C -0.327 176.578 176.870 0.060 0.000 1.023 149 L CA -0.323 54.558 54.840 0.069 0.000 0.901 149 L CB 0.826 42.904 42.059 0.031 0.000 1.227 149 L HN 0.645 nan 8.230 nan 0.000 0.454 150 E N 2.463 122.707 120.200 0.072 0.000 2.313 150 E HA 0.586 4.936 4.350 0.000 0.000 0.276 150 E C -0.841 175.779 176.600 0.035 0.000 1.031 150 E CA -0.079 56.353 56.400 0.055 0.000 0.857 150 E CB 0.818 30.551 29.700 0.055 0.000 1.040 150 E HN 0.704 nan 8.360 nan 0.000 0.408 151 S N 0.000 115.716 115.700 0.026 0.000 2.498 151 S HA 0.000 4.470 4.470 0.000 0.000 0.327 151 S CA 0.000 58.211 58.200 0.018 0.000 1.107 151 S CB 0.000 63.209 63.200 0.015 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517