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 2r4i_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNQRDVILD CEKKLLTAIQ NNDVESLEVL LHDDLLFIIP SGETVTKETD DATA SEQUENCE IAAYSSGKIA LRAVVPSDYI IRIIHDTVVV SVNIEIKGEY XEHTLDNTFR DATA SEQUENCE YLRVWKLFDG NWKVIAGSCT AIG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.890 174.900 -0.016 0.000 0.946 0 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 3 Q N -0.119 119.653 119.800 -0.046 0.000 2.124 3 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 3 Q C 1.592 177.540 176.000 -0.086 0.000 0.977 3 Q CA 1.408 57.178 55.803 -0.056 0.000 0.850 3 Q CB -0.171 28.542 28.738 -0.043 0.000 0.901 3 Q HN 0.670 nan 8.270 nan 0.000 0.429 4 R N 0.856 121.304 120.500 -0.087 0.000 2.083 4 R HA -0.156 4.184 4.340 0.001 0.000 0.237 4 R C 1.491 177.701 176.300 -0.151 0.000 1.137 4 R CA 1.683 57.710 56.100 -0.122 0.000 0.951 4 R CB 0.043 30.284 30.300 -0.099 0.000 0.851 4 R HN 0.181 nan 8.270 nan 0.000 0.434 5 D N -0.085 120.246 120.400 -0.114 0.000 2.123 5 D HA -0.149 4.491 4.640 0.001 0.000 0.196 5 D C 1.953 178.169 176.300 -0.139 0.000 0.992 5 D CA 1.224 55.154 54.000 -0.117 0.000 0.833 5 D CB -0.214 40.540 40.800 -0.077 0.000 0.954 5 D HN 0.128 nan 8.370 nan 0.000 0.455 6 V N 1.297 121.138 119.914 -0.121 0.000 2.295 6 V HA -0.215 3.905 4.120 0.001 0.000 0.246 6 V C 2.592 178.565 176.094 -0.202 0.000 1.049 6 V CA 1.102 63.329 62.300 -0.122 0.000 1.024 6 V CB -0.370 31.408 31.823 -0.075 0.000 0.648 6 V HN 0.162 nan 8.190 nan 0.000 0.447 7 I N -0.356 120.074 120.570 -0.233 0.000 2.208 7 I HA -0.263 3.907 4.170 0.001 0.000 0.245 7 I C 1.913 177.743 176.117 -0.479 0.000 1.097 7 I CA 1.730 62.822 61.300 -0.348 0.000 1.363 7 I CB -0.187 37.643 38.000 -0.284 0.000 1.051 7 I HN 0.252 nan 8.210 nan 0.000 0.413 8 L N 0.094 121.069 121.223 -0.413 0.000 2.611 8 L HA -0.011 4.329 4.340 0.001 0.000 0.229 8 L C 1.612 178.254 176.870 -0.380 0.000 1.137 8 L CA -0.006 54.549 54.840 -0.475 0.000 0.901 8 L CB -0.450 41.311 42.059 -0.496 0.000 1.098 8 L HN 0.216 nan 8.230 nan 0.000 0.456 9 D N 0.294 120.498 120.400 -0.326 0.000 2.104 9 D HA -0.220 4.421 4.640 0.001 0.000 0.194 9 D C 2.119 178.273 176.300 -0.243 0.000 0.994 9 D CA 1.702 55.566 54.000 -0.226 0.000 0.830 9 D CB 0.115 40.817 40.800 -0.164 0.000 0.959 9 D HN 0.311 nan 8.370 nan 0.000 0.452 10 C N 0.574 119.626 119.300 -0.413 0.000 2.457 10 C HA 0.025 4.486 4.460 0.001 0.000 0.278 10 C C 2.473 177.234 174.990 -0.382 0.000 1.309 10 C CA 0.106 58.854 59.018 -0.449 0.000 1.735 10 C CB -0.838 26.463 27.740 -0.730 0.000 1.992 10 C HN 0.393 nan 8.230 nan 0.000 0.493 11 E N 1.338 121.255 120.200 -0.472 0.000 2.070 11 E HA -0.193 4.158 4.350 0.001 0.000 0.197 11 E C 2.132 178.752 176.600 0.033 0.000 1.004 11 E CA 1.283 57.651 56.400 -0.055 0.000 0.805 11 E CB -0.246 29.409 29.700 -0.075 0.000 0.744 11 E HN 0.541 nan 8.360 nan 0.000 0.451 12 K N 0.942 121.312 120.400 -0.050 0.000 2.057 12 K HA -0.065 4.255 4.320 0.001 0.000 0.206 12 K C 2.075 178.682 176.600 0.012 0.000 1.050 12 K CA 0.862 57.145 56.287 -0.006 0.000 0.935 12 K CB -0.330 32.148 32.500 -0.037 0.000 0.715 12 K HN 0.103 nan 8.250 nan 0.000 0.439 13 K N 0.686 121.087 120.400 0.002 0.000 2.097 13 K HA -0.124 4.196 4.320 0.001 0.000 0.206 13 K C 2.091 178.729 176.600 0.064 0.000 1.049 13 K CA 0.877 57.182 56.287 0.030 0.000 0.933 13 K CB -0.247 32.274 32.500 0.035 0.000 0.717 13 K HN -0.038 nan 8.250 nan 0.000 0.442 14 L N 1.424 122.722 121.223 0.126 0.000 2.017 14 L HA -0.138 4.202 4.340 0.001 0.000 0.208 14 L C 1.867 178.761 176.870 0.040 0.000 1.073 14 L CA 1.555 56.478 54.840 0.138 0.000 0.745 14 L CB -0.360 41.878 42.059 0.299 0.000 0.894 14 L HN 0.119 nan 8.230 nan 0.000 0.432 15 L N -1.233 120.017 121.223 0.045 0.000 2.083 15 L HA -0.207 4.133 4.340 0.001 0.000 0.209 15 L C 2.329 179.199 176.870 0.001 0.000 1.083 15 L CA 1.680 56.525 54.840 0.007 0.000 0.752 15 L CB -1.228 40.847 42.059 0.026 0.000 0.899 15 L HN 0.291 nan 8.230 nan 0.000 0.433 16 T N -0.001 114.559 114.554 0.010 0.000 2.746 16 T HA -0.137 4.213 4.350 0.001 0.000 0.267 16 T C 2.042 176.735 174.700 -0.012 0.000 1.039 16 T CA 1.318 63.421 62.100 0.005 0.000 1.142 16 T CB -0.181 68.692 68.868 0.009 0.000 0.866 16 T HN 0.451 nan 8.240 nan 0.000 0.444 17 A N 0.972 123.776 122.820 -0.027 0.000 1.930 17 A HA 0.029 4.349 4.320 0.001 0.000 0.217 17 A C 2.266 179.762 177.584 -0.146 0.000 1.175 17 A CA 1.029 53.025 52.037 -0.068 0.000 0.627 17 A CB -0.704 18.258 19.000 -0.063 0.000 0.815 17 A HN 0.510 nan 8.150 nan 0.000 0.443 18 I N -0.744 119.728 120.570 -0.163 0.000 2.179 18 I HA -0.305 3.865 4.170 0.001 0.000 0.242 18 I C 2.802 178.918 176.117 -0.001 0.000 1.088 18 I CA 1.840 63.025 61.300 -0.192 0.000 1.357 18 I CB -0.328 37.614 38.000 -0.098 0.000 1.051 18 I HN 0.501 nan 8.210 nan 0.000 0.409 19 Q N 1.081 120.890 119.800 0.014 0.000 2.170 19 Q HA -0.200 4.141 4.340 0.001 0.000 0.203 19 Q C 1.139 177.168 176.000 0.047 0.000 0.976 19 Q CA 1.778 57.610 55.803 0.048 0.000 0.858 19 Q CB 0.014 28.772 28.738 0.035 0.000 0.907 19 Q HN 0.589 nan 8.270 nan 0.000 0.433 20 N N 0.044 118.757 118.700 0.022 0.000 2.203 20 N HA 0.130 4.870 4.740 0.001 0.000 0.207 20 N C -0.901 174.625 175.510 0.026 0.000 1.130 20 N CA -0.086 52.979 53.050 0.024 0.000 0.861 20 N CB 0.539 39.033 38.487 0.012 0.000 1.005 20 N HN 0.177 nan 8.380 nan 0.000 0.507 21 N N 1.667 120.386 118.700 0.032 0.000 2.727 21 N HA -0.183 4.557 4.740 0.001 0.000 0.249 21 N C -1.157 174.355 175.510 0.003 0.000 1.048 21 N CA 0.649 53.733 53.050 0.056 0.000 0.714 21 N CB -0.727 37.831 38.487 0.118 0.000 0.959 21 N HN 0.407 nan 8.380 nan 0.000 0.544 22 D N 0.973 121.346 120.400 -0.046 0.000 2.470 22 D HA 0.212 4.852 4.640 0.001 0.000 0.226 22 D C 1.247 177.521 176.300 -0.043 0.000 1.196 22 D CA -0.253 53.729 54.000 -0.030 0.000 0.979 22 D CB 0.507 41.291 40.800 -0.025 0.000 1.059 22 D HN 0.006 nan 8.370 nan 0.000 0.515 23 V N 3.354 123.260 119.914 -0.013 0.000 2.490 23 V HA -0.240 3.881 4.120 0.001 0.000 0.250 23 V C 1.961 178.056 176.094 0.002 0.000 1.061 23 V CA 1.571 63.871 62.300 -0.001 0.000 1.064 23 V CB -0.291 31.552 31.823 0.034 0.000 0.670 23 V HN 0.407 nan 8.190 nan 0.000 0.461 24 E N 0.154 120.358 120.200 0.006 0.000 2.077 24 E HA -0.142 4.209 4.350 0.001 0.000 0.193 24 E C 2.445 179.054 176.600 0.015 0.000 0.989 24 E CA 1.580 57.987 56.400 0.012 0.000 0.800 24 E CB -0.469 29.239 29.700 0.012 0.000 0.746 24 E HN 0.498 nan 8.360 nan 0.000 0.452 25 S N 0.289 115.996 115.700 0.010 0.000 2.368 25 S HA -0.036 4.434 4.470 0.001 0.000 0.224 25 S C 1.903 176.520 174.600 0.028 0.000 1.029 25 S CA 0.647 58.861 58.200 0.023 0.000 0.988 25 S CB -0.217 62.994 63.200 0.018 0.000 0.838 25 S HN 0.157 nan 8.310 nan 0.000 0.462 26 L N 1.310 122.529 121.223 -0.007 0.000 2.079 26 L HA -0.158 4.182 4.340 0.001 0.000 0.210 26 L C 2.668 179.554 176.870 0.025 0.000 1.081 26 L CA 1.454 56.289 54.840 -0.008 0.000 0.752 26 L CB -0.585 41.431 42.059 -0.073 0.000 0.896 26 L HN 0.302 nan 8.230 nan 0.000 0.433 27 E N 0.356 120.569 120.200 0.023 0.000 2.153 27 E HA -0.162 4.189 4.350 0.001 0.000 0.194 27 E C 1.929 178.548 176.600 0.031 0.000 0.988 27 E CA 1.414 57.827 56.400 0.023 0.000 0.811 27 E CB -0.118 29.592 29.700 0.017 0.000 0.746 27 E HN 0.247 nan 8.360 nan 0.000 0.466 28 V N 0.272 120.217 119.914 0.050 0.000 2.535 28 V HA -0.081 4.039 4.120 0.001 0.000 0.246 28 V C 2.320 178.488 176.094 0.125 0.000 1.045 28 V CA 1.266 63.611 62.300 0.075 0.000 1.058 28 V CB -0.310 31.559 31.823 0.076 0.000 0.689 28 V HN 0.271 nan 8.190 nan 0.000 0.461 29 L N -0.544 120.765 121.223 0.144 0.000 2.270 29 L HA 0.112 4.452 4.340 0.001 0.000 0.210 29 L C 0.641 177.595 176.870 0.141 0.000 1.104 29 L CA 0.705 55.687 54.840 0.236 0.000 0.804 29 L CB -0.064 42.157 42.059 0.269 0.000 0.937 29 L HN 0.216 nan 8.230 nan 0.000 0.450 30 L N -0.311 120.952 121.223 0.066 0.000 2.295 30 L HA 0.273 4.614 4.340 0.001 0.000 0.285 30 L C 0.141 177.018 176.870 0.013 0.000 1.035 30 L CA -0.583 54.261 54.840 0.007 0.000 0.806 30 L CB 1.004 43.073 42.059 0.016 0.000 1.214 30 L HN 0.047 nan 8.230 nan 0.000 0.426 31 H N 2.895 121.901 119.070 -0.106 0.000 2.683 31 H HA 0.000 4.557 4.556 0.001 0.000 0.339 31 H C 0.102 175.348 175.328 -0.136 0.000 1.081 31 H CA -0.046 55.931 56.048 -0.118 0.000 1.432 31 H CB 1.445 31.090 29.762 -0.195 0.000 1.462 31 H HN 0.661 nan 8.280 nan 0.000 0.557 32 D N 2.381 122.631 120.400 -0.252 0.000 2.203 32 D HA -0.153 4.487 4.640 0.001 0.000 0.199 32 D C 0.464 176.762 176.300 -0.003 0.000 0.997 32 D CA 1.393 55.324 54.000 -0.116 0.000 0.863 32 D CB 0.175 40.880 40.800 -0.159 0.000 0.928 32 D HN 0.589 nan 8.370 nan 0.000 0.458 33 D N 0.032 120.547 120.400 0.193 0.000 2.427 33 D HA 0.093 4.734 4.640 0.001 0.000 0.224 33 D C 0.455 176.713 176.300 -0.070 0.000 1.157 33 D CA -0.254 53.785 54.000 0.065 0.000 0.828 33 D CB -0.092 40.755 40.800 0.079 0.000 0.974 33 D HN 0.224 nan 8.370 nan 0.000 0.498 34 L N -1.198 119.946 121.223 -0.133 0.000 2.476 34 L HA 0.355 4.696 4.340 0.001 0.000 0.264 34 L C -0.369 176.311 176.870 -0.317 0.000 1.224 34 L CA -0.165 54.495 54.840 -0.299 0.000 0.821 34 L CB 0.379 42.139 42.059 -0.499 0.000 1.101 34 L HN -0.211 nan 8.230 nan 0.000 0.488 35 L N 1.546 122.582 121.223 -0.312 0.000 2.386 35 L HA 0.572 4.912 4.340 0.001 0.000 0.271 35 L C -1.104 175.665 176.870 -0.169 0.000 0.993 35 L CA -0.284 54.428 54.840 -0.215 0.000 0.819 35 L CB 1.772 43.776 42.059 -0.091 0.000 1.294 35 L HN 0.476 nan 8.230 nan 0.000 0.414 36 F N 3.145 123.088 119.950 -0.012 0.000 2.532 36 F HA 0.561 5.088 4.527 0.001 0.000 0.321 36 F C -0.012 175.781 175.800 -0.012 0.000 1.089 36 F CA -0.987 57.009 58.000 -0.007 0.000 0.926 36 F CB 1.935 40.944 39.000 0.014 0.000 1.168 36 F HN 0.065 nan 8.300 nan 0.000 0.459 37 I N 4.851 125.533 120.570 0.185 0.000 2.377 37 I HA 0.441 4.611 4.170 0.001 0.000 0.293 37 I C 0.139 176.259 176.117 0.005 0.000 0.987 37 I CA -0.818 60.524 61.300 0.071 0.000 1.185 37 I CB 1.093 39.112 38.000 0.032 0.000 1.341 37 I HN 0.514 nan 8.210 nan 0.000 0.455 38 I N 4.112 124.672 120.570 -0.016 0.000 2.947 38 I HA 0.543 4.713 4.170 0.001 0.000 0.314 38 I C -1.922 174.148 176.117 -0.078 0.000 1.028 38 I CA -2.215 59.034 61.300 -0.085 0.000 1.077 38 I CB 1.167 39.122 38.000 -0.076 0.000 1.274 38 I HN 0.165 nan 8.210 nan 0.000 0.485 39 P HA -0.167 nan 4.420 nan 0.000 0.218 39 P C 1.529 178.805 177.300 -0.041 0.000 1.146 39 P CA 1.790 64.857 63.100 -0.055 0.000 0.813 39 P CB -0.028 31.657 31.700 -0.024 0.000 0.778 40 S N -1.861 113.813 115.700 -0.043 0.000 2.507 40 S HA 0.067 4.537 4.470 0.001 0.000 0.235 40 S C 1.781 176.371 174.600 -0.017 0.000 0.988 40 S CA 0.923 59.106 58.200 -0.028 0.000 0.944 40 S CB -1.376 61.811 63.200 -0.022 0.000 0.762 40 S HN 0.307 nan 8.310 nan 0.000 0.526 41 G N 0.466 109.256 108.800 -0.017 0.000 2.175 41 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 41 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 41 G C -0.258 174.643 174.900 0.001 0.000 0.982 41 G CA 0.068 45.163 45.100 -0.009 0.000 0.641 41 G HN 0.622 nan 8.290 nan 0.000 0.527 42 E N 0.818 121.021 120.200 0.005 0.000 2.383 42 E HA 0.460 4.810 4.350 0.001 0.000 0.264 42 E C -0.027 176.591 176.600 0.030 0.000 1.050 42 E CA 0.356 56.766 56.400 0.017 0.000 0.896 42 E CB 0.622 30.334 29.700 0.021 0.000 0.982 42 E HN 0.123 nan 8.360 nan 0.000 0.424 43 T N 2.123 116.697 114.554 0.033 0.000 2.743 43 T HA 0.334 4.684 4.350 0.001 0.000 0.292 43 T C -0.468 174.264 174.700 0.053 0.000 0.972 43 T CA -0.593 61.532 62.100 0.043 0.000 0.967 43 T CB 0.649 69.530 68.868 0.022 0.000 0.926 43 T HN 0.094 nan 8.240 nan 0.000 0.459 44 V N 4.063 124.033 119.914 0.094 0.000 2.581 44 V HA 0.609 4.730 4.120 0.001 0.000 0.303 44 V C 0.763 176.897 176.094 0.066 0.000 1.041 44 V CA -0.964 61.404 62.300 0.113 0.000 0.907 44 V CB 1.984 33.927 31.823 0.200 0.000 0.994 44 V HN 1.053 nan 8.190 nan 0.000 0.442 45 T N 0.493 115.063 114.554 0.027 0.000 2.912 45 T HA 0.346 4.697 4.350 0.001 0.000 0.280 45 T C 1.022 175.702 174.700 -0.034 0.000 0.989 45 T CA -0.446 61.626 62.100 -0.046 0.000 0.995 45 T CB 1.497 70.347 68.868 -0.029 0.000 1.077 45 T HN 0.650 nan 8.240 nan 0.000 0.531 46 K N 0.356 120.697 120.400 -0.099 0.000 2.032 46 K HA -0.185 4.136 4.320 0.001 0.000 0.209 46 K C 2.026 178.649 176.600 0.038 0.000 1.048 46 K CA 1.741 58.000 56.287 -0.047 0.000 0.927 46 K CB -0.188 32.268 32.500 -0.073 0.000 0.712 46 K HN 0.710 nan 8.250 nan 0.000 0.441 47 E N -0.154 120.057 120.200 0.019 0.000 2.085 47 E HA -0.156 4.194 4.350 0.001 0.000 0.194 47 E C 2.053 178.685 176.600 0.053 0.000 0.994 47 E CA 1.730 58.150 56.400 0.034 0.000 0.801 47 E CB -0.169 29.541 29.700 0.017 0.000 0.743 47 E HN 0.433 nan 8.360 nan 0.000 0.453 48 T N 0.993 115.581 114.554 0.056 0.000 2.708 48 T HA -0.175 4.175 4.350 0.001 0.000 0.266 48 T C 1.606 176.362 174.700 0.093 0.000 1.037 48 T CA 1.708 63.846 62.100 0.063 0.000 1.146 48 T CB -0.374 68.530 68.868 0.061 0.000 0.865 48 T HN 0.217 nan 8.240 nan 0.000 0.435 49 D N 0.755 121.251 120.400 0.160 0.000 2.092 49 D HA -0.067 4.573 4.640 0.001 0.000 0.193 49 D C 1.998 178.463 176.300 0.275 0.000 0.994 49 D CA 1.045 55.193 54.000 0.247 0.000 0.828 49 D CB -0.266 40.786 40.800 0.420 0.000 0.963 49 D HN 0.339 nan 8.370 nan 0.000 0.450 50 I N 0.401 121.119 120.570 0.246 0.000 2.286 50 I HA -0.222 3.949 4.170 0.001 0.000 0.248 50 I C 2.469 178.696 176.117 0.183 0.000 1.115 50 I CA 0.912 62.365 61.300 0.254 0.000 1.392 50 I CB -0.378 37.705 38.000 0.139 0.000 1.065 50 I HN 0.085 nan 8.210 nan 0.000 0.418 51 A N 0.911 123.788 122.820 0.096 0.000 1.978 51 A HA -0.217 4.103 4.320 0.001 0.000 0.220 51 A C 2.547 180.127 177.584 -0.005 0.000 1.170 51 A CA 1.938 54.001 52.037 0.042 0.000 0.636 51 A CB -0.730 18.284 19.000 0.024 0.000 0.810 51 A HN 0.454 nan 8.150 nan 0.000 0.448 52 A N -1.321 121.461 122.820 -0.064 0.000 1.902 52 A HA -0.064 4.256 4.320 0.001 0.000 0.217 52 A C 2.064 179.469 177.584 -0.299 0.000 1.181 52 A CA 1.581 53.475 52.037 -0.237 0.000 0.623 52 A CB -0.752 18.018 19.000 -0.383 0.000 0.818 52 A HN 0.602 nan 8.150 nan 0.000 0.443 53 Y N 0.321 120.583 120.300 -0.063 0.000 2.263 53 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 53 Y C 2.990 178.870 175.900 -0.034 0.000 1.130 53 Y CA 1.343 59.413 58.100 -0.051 0.000 1.179 53 Y CB -0.459 37.989 38.460 -0.020 0.000 0.998 53 Y HN 0.243 nan 8.280 nan 0.000 0.532 54 S N -0.422 115.350 115.700 0.120 0.000 2.382 54 S HA -0.174 4.297 4.470 0.001 0.000 0.228 54 S C 2.056 176.670 174.600 0.022 0.000 1.027 54 S CA 1.449 59.688 58.200 0.064 0.000 0.991 54 S CB -0.564 62.667 63.200 0.050 0.000 0.823 54 S HN 0.601 nan 8.310 nan 0.000 0.469 55 S N 0.423 116.119 115.700 -0.007 0.000 2.607 55 S HA 0.308 4.779 4.470 0.001 0.000 0.224 55 S C 1.498 176.076 174.600 -0.037 0.000 0.969 55 S CA 0.643 58.828 58.200 -0.026 0.000 0.927 55 S CB -0.231 62.943 63.200 -0.043 0.000 0.772 55 S HN 0.748 nan 8.310 nan 0.000 0.533 56 G N 0.624 109.403 108.800 -0.036 0.000 2.148 56 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 56 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 56 G C 0.841 175.693 174.900 -0.079 0.000 0.981 56 G CA 0.658 45.735 45.100 -0.039 0.000 0.670 56 G HN 1.028 nan 8.290 nan 0.000 0.528 57 K N -0.476 119.844 120.400 -0.133 0.000 2.296 57 K HA 0.610 4.930 4.320 0.001 0.000 0.200 57 K C 1.015 177.449 176.600 -0.277 0.000 1.048 57 K CA 1.353 57.526 56.287 -0.190 0.000 0.966 57 K CB 0.049 32.416 32.500 -0.222 0.000 0.754 57 K HN 0.750 nan 8.250 nan 0.000 0.466 58 I N 0.410 120.799 120.570 -0.303 0.000 2.406 58 I HA 0.506 4.676 4.170 0.001 0.000 0.290 58 I C -0.357 175.710 176.117 -0.082 0.000 0.999 58 I CA -1.169 59.942 61.300 -0.316 0.000 1.124 58 I CB 2.243 39.899 38.000 -0.574 0.000 1.289 58 I HN 0.129 nan 8.210 nan 0.000 0.441 59 A N 8.197 131.007 122.820 -0.016 0.000 3.082 59 A HA 0.582 4.903 4.320 0.001 0.000 0.328 59 A C -0.687 176.939 177.584 0.070 0.000 1.089 59 A CA -0.382 51.676 52.037 0.034 0.000 0.802 59 A CB 0.185 19.197 19.000 0.019 0.000 1.138 59 A HN 0.647 nan 8.150 nan 0.000 0.474 60 L N 2.250 123.532 121.223 0.098 0.000 2.290 60 L HA 0.365 4.705 4.340 0.001 0.000 0.284 60 L C 1.808 178.728 176.870 0.084 0.000 1.078 60 L CA -0.658 54.250 54.840 0.113 0.000 0.815 60 L CB 1.320 43.468 42.059 0.148 0.000 1.162 60 L HN 0.910 nan 8.230 nan 0.000 0.435 61 R N 3.005 123.549 120.500 0.073 0.000 2.093 61 R HA 0.315 4.656 4.340 0.001 0.000 0.224 61 R C 0.411 176.742 176.300 0.052 0.000 1.101 61 R CA 0.735 56.868 56.100 0.055 0.000 0.979 61 R CB 0.094 30.422 30.300 0.048 0.000 0.877 61 R HN 0.561 nan 8.270 nan 0.000 0.441 62 A N 0.464 123.319 122.820 0.058 0.000 2.549 62 A HA 0.603 4.923 4.320 0.001 0.000 0.297 62 A C -1.431 176.189 177.584 0.059 0.000 1.061 62 A CA -0.726 51.342 52.037 0.051 0.000 0.690 62 A CB 2.555 21.580 19.000 0.043 0.000 1.287 62 A HN 0.021 nan 8.150 nan 0.000 0.402 63 V N 2.381 122.324 119.914 0.048 0.000 2.439 63 V HA 0.400 4.520 4.120 0.001 0.000 0.277 63 V C -0.790 175.323 176.094 0.031 0.000 1.008 63 V CA -0.424 61.901 62.300 0.042 0.000 0.846 63 V CB 1.165 33.007 31.823 0.031 0.000 1.031 63 V HN 0.697 nan 8.190 nan 0.000 0.441 64 V N 7.344 127.278 119.914 0.033 0.000 2.384 64 V HA 0.532 4.652 4.120 0.001 0.000 0.287 64 V C -2.152 173.947 176.094 0.008 0.000 1.020 64 V CA -1.675 60.640 62.300 0.026 0.000 0.850 64 V CB 2.322 34.161 31.823 0.026 0.000 0.987 64 V HN 0.631 nan 8.190 nan 0.000 0.436 65 P HA 0.540 nan 4.420 nan 0.000 0.284 65 P C -0.869 176.388 177.300 -0.071 0.000 1.258 65 P CA -0.367 62.685 63.100 -0.080 0.000 0.824 65 P CB 1.896 33.563 31.700 -0.054 0.000 1.038 66 S N -0.642 114.967 115.700 -0.151 0.000 2.550 66 S HA 0.444 4.914 4.470 0.001 0.000 0.270 66 S C -0.561 173.955 174.600 -0.139 0.000 1.145 66 S CA -0.539 57.608 58.200 -0.089 0.000 0.852 66 S CB 1.019 64.197 63.200 -0.037 0.000 1.119 66 S HN 0.491 nan 8.310 nan 0.000 0.465 67 D N -0.367 120.003 120.400 -0.049 0.000 2.800 67 D HA -0.182 4.459 4.640 0.001 0.000 0.232 67 D C -0.978 175.305 176.300 -0.028 0.000 1.137 67 D CA 0.699 54.684 54.000 -0.025 0.000 0.718 67 D CB -1.850 38.930 40.800 -0.032 0.000 1.084 67 D HN 0.597 nan 8.370 nan 0.000 0.432 68 Y N -0.076 120.234 120.300 0.017 0.000 2.811 68 Y HA 0.200 4.750 4.550 0.001 0.000 0.334 68 Y C 1.357 177.264 175.900 0.013 0.000 1.247 68 Y CA 0.615 58.725 58.100 0.018 0.000 1.526 68 Y CB 0.443 38.904 38.460 0.001 0.000 1.284 68 Y HN 0.095 nan 8.280 nan 0.000 0.586 69 I N 5.801 126.491 120.570 0.200 0.000 2.439 69 I HA 0.367 4.537 4.170 0.001 0.000 0.285 69 I C -0.814 175.383 176.117 0.133 0.000 1.021 69 I CA -0.394 60.980 61.300 0.123 0.000 1.091 69 I CB 1.181 39.226 38.000 0.076 0.000 1.242 69 I HN 0.368 nan 8.210 nan 0.000 0.439 70 I N 6.198 126.818 120.570 0.083 0.000 2.474 70 I HA 0.551 4.721 4.170 0.001 0.000 0.294 70 I C -0.405 175.727 176.117 0.026 0.000 1.005 70 I CA -0.774 60.553 61.300 0.046 0.000 1.113 70 I CB 1.616 39.603 38.000 -0.021 0.000 1.289 70 I HN 0.380 nan 8.210 nan 0.000 0.436 71 R N 6.327 126.843 120.500 0.028 0.000 2.538 71 R HA 0.585 4.925 4.340 0.001 0.000 0.292 71 R C -1.205 175.106 176.300 0.019 0.000 1.008 71 R CA -0.694 55.418 56.100 0.021 0.000 0.896 71 R CB 2.146 32.463 30.300 0.028 0.000 1.187 71 R HN 0.581 nan 8.270 nan 0.000 0.440 72 I N 4.602 125.179 120.570 0.012 0.000 2.321 72 I HA 0.419 4.589 4.170 0.001 0.000 0.291 72 I C 0.224 176.363 176.117 0.036 0.000 0.998 72 I CA -0.411 60.908 61.300 0.032 0.000 1.227 72 I CB 0.998 39.013 38.000 0.026 0.000 1.368 72 I HN 0.388 nan 8.210 nan 0.000 0.466 73 I N 6.280 126.884 120.570 0.057 0.000 2.521 73 I HA 0.340 4.510 4.170 0.001 0.000 0.277 73 I C 0.282 176.441 176.117 0.070 0.000 1.054 73 I CA -0.251 61.031 61.300 -0.029 0.000 1.117 73 I CB 0.246 38.215 38.000 -0.051 0.000 1.217 73 I HN 0.798 nan 8.210 nan 0.000 0.469 74 H N 2.658 121.786 119.070 0.098 0.000 1.452 74 H HA -0.282 4.274 4.556 0.001 0.000 0.090 74 H C 0.548 175.964 175.328 0.147 0.000 0.648 74 H CA 1.308 57.416 56.048 0.099 0.000 1.901 74 H CB -0.513 29.294 29.762 0.075 0.000 2.257 74 H HN 0.815 nan 8.280 nan 0.000 0.961 75 D N 2.102 122.676 120.400 0.290 0.000 2.352 75 D HA 0.104 4.744 4.640 0.001 0.000 0.236 75 D C -0.314 176.192 176.300 0.344 0.000 1.148 75 D CA 0.641 54.775 54.000 0.223 0.000 0.844 75 D CB 0.098 40.959 40.800 0.101 0.000 0.933 75 D HN 0.296 nan 8.370 nan 0.000 0.507 76 T N -0.430 114.354 114.554 0.383 0.000 2.886 76 T HA 0.475 4.825 4.350 0.001 0.000 0.292 76 T C -0.613 174.274 174.700 0.312 0.000 1.012 76 T CA -0.680 61.656 62.100 0.393 0.000 0.982 76 T CB 2.486 71.493 68.868 0.232 0.000 1.018 76 T HN -0.139 nan 8.240 nan 0.000 0.451 77 V N 3.222 123.308 119.914 0.285 0.000 2.409 77 V HA 0.477 4.597 4.120 0.001 0.000 0.291 77 V C -0.230 175.983 176.094 0.198 0.000 1.020 77 V CA -0.778 61.581 62.300 0.098 0.000 0.848 77 V CB 1.642 33.344 31.823 -0.201 0.000 0.990 77 V HN 0.726 nan 8.190 nan 0.000 0.430 78 V N 5.854 125.852 119.914 0.140 0.000 2.394 78 V HA 0.534 4.655 4.120 0.001 0.000 0.282 78 V C -0.141 176.045 176.094 0.154 0.000 1.031 78 V CA -0.451 61.941 62.300 0.152 0.000 0.881 78 V CB 1.770 33.654 31.823 0.102 0.000 0.982 78 V HN 0.612 nan 8.190 nan 0.000 0.451 79 V N 3.796 123.837 119.914 0.213 0.000 2.588 79 V HA 0.608 4.728 4.120 0.001 0.000 0.304 79 V C -0.130 176.092 176.094 0.213 0.000 1.042 79 V CA -0.323 62.124 62.300 0.246 0.000 0.877 79 V CB 2.201 34.244 31.823 0.367 0.000 0.996 79 V HN 0.860 nan 8.190 nan 0.000 0.425 80 S N 3.685 119.492 115.700 0.179 0.000 2.502 80 S HA 0.870 5.341 4.470 0.001 0.000 0.304 80 S C -1.293 173.342 174.600 0.059 0.000 1.097 80 S CA -0.454 57.815 58.200 0.115 0.000 1.045 80 S CB 1.609 64.855 63.200 0.076 0.000 1.019 80 S HN 0.869 nan 8.310 nan 0.000 0.481 81 V N 4.607 124.519 119.914 -0.004 0.000 3.077 81 V HA 0.501 4.621 4.120 0.001 0.000 0.299 81 V C -1.665 174.383 176.094 -0.078 0.000 1.276 81 V CA -0.942 61.243 62.300 -0.192 0.000 0.993 81 V CB 2.388 33.855 31.823 -0.594 0.000 1.076 81 V HN 0.967 nan 8.190 nan 0.000 0.434 82 N N 5.367 124.001 118.700 -0.111 0.000 2.488 82 N HA 0.482 5.222 4.740 0.001 0.000 0.274 82 N C -0.836 174.667 175.510 -0.012 0.000 1.111 82 N CA -0.140 52.895 53.050 -0.026 0.000 0.974 82 N CB 1.115 39.576 38.487 -0.044 0.000 1.089 82 N HN 0.498 nan 8.380 nan 0.000 0.465 83 I N 1.553 122.196 120.570 0.121 0.000 2.418 83 I HA 0.205 4.375 4.170 0.001 0.000 0.287 83 I C 0.382 176.601 176.117 0.169 0.000 1.008 83 I CA -0.524 60.848 61.300 0.120 0.000 1.104 83 I CB 1.428 39.498 38.000 0.117 0.000 1.264 83 I HN 0.272 nan 8.210 nan 0.000 0.438 84 E N 6.166 126.424 120.200 0.097 0.000 2.223 84 E HA 0.353 4.703 4.350 0.001 0.000 0.282 84 E C -0.627 176.057 176.600 0.140 0.000 1.046 84 E CA -0.299 56.162 56.400 0.101 0.000 0.857 84 E CB 1.606 31.337 29.700 0.053 0.000 1.055 84 E HN 0.304 nan 8.360 nan 0.000 0.409 85 I N 3.788 124.481 120.570 0.206 0.000 2.382 85 I HA 0.246 4.417 4.170 0.001 0.000 0.286 85 I C -0.355 175.863 176.117 0.169 0.000 1.002 85 I CA -0.590 60.838 61.300 0.212 0.000 1.135 85 I CB 1.119 39.301 38.000 0.304 0.000 1.288 85 I HN 0.353 nan 8.210 nan 0.000 0.448 86 K N 4.360 124.837 120.400 0.128 0.000 2.463 86 K HA 0.798 5.119 4.320 0.001 0.000 0.255 86 K C -0.012 176.652 176.600 0.107 0.000 0.942 86 K CA -0.502 55.848 56.287 0.104 0.000 0.814 86 K CB 2.752 35.296 32.500 0.075 0.000 1.122 86 K HN 0.879 nan 8.250 nan 0.000 0.425 87 G N 1.425 110.292 108.800 0.112 0.000 2.332 87 G HA2 -0.007 3.953 3.960 0.001 0.000 0.265 87 G HA3 -0.007 3.953 3.960 0.001 0.000 0.265 87 G C -1.708 173.268 174.900 0.126 0.000 1.329 87 G CA -0.864 44.299 45.100 0.106 0.000 0.949 87 G HN 0.316 nan 8.290 nan 0.000 0.476 88 E N -0.225 120.042 120.200 0.111 0.000 2.175 88 E HA 0.675 5.025 4.350 0.001 0.000 0.278 88 E C -1.269 175.419 176.600 0.146 0.000 0.969 88 E CA -0.389 56.078 56.400 0.111 0.000 0.796 88 E CB 2.253 31.984 29.700 0.050 0.000 1.104 88 E HN 0.506 nan 8.360 nan 0.000 0.395 92 H N 1.180 120.299 119.070 0.081 0.000 2.690 92 H HA 0.474 5.031 4.556 0.001 0.000 0.314 92 H C -0.410 174.977 175.328 0.098 0.000 1.069 92 H CA 0.236 56.336 56.048 0.086 0.000 1.436 92 H CB 0.903 30.723 29.762 0.098 0.000 1.462 92 H HN -0.168 nan 8.280 nan 0.000 0.511 93 T N 5.352 120.011 114.554 0.175 0.000 2.749 93 T HA 0.297 4.648 4.350 0.001 0.000 0.295 93 T C 0.218 174.998 174.700 0.134 0.000 0.936 93 T CA -0.590 61.588 62.100 0.129 0.000 1.060 93 T CB 0.212 69.129 68.868 0.082 0.000 0.904 93 T HN 0.290 nan 8.240 nan 0.000 0.500 94 L N 3.115 124.421 121.223 0.138 0.000 2.331 94 L HA 0.626 4.966 4.340 0.001 0.000 0.275 94 L C 0.070 177.002 176.870 0.103 0.000 1.022 94 L CA -0.644 54.275 54.840 0.131 0.000 0.812 94 L CB 1.482 43.644 42.059 0.170 0.000 1.257 94 L HN 0.549 nan 8.230 nan 0.000 0.435 95 D N 1.478 121.922 120.400 0.074 0.000 3.449 95 D HA 0.256 4.897 4.640 0.001 0.000 0.262 95 D C -1.350 174.952 176.300 0.002 0.000 1.343 95 D CA -0.283 53.745 54.000 0.046 0.000 0.787 95 D CB 0.416 41.235 40.800 0.032 0.000 1.412 95 D HN 0.568 nan 8.370 nan 0.000 0.652 96 N N -0.741 117.959 118.700 0.000 0.000 2.494 96 N HA 0.558 5.299 4.740 0.001 0.000 0.270 96 N C -1.290 174.117 175.510 -0.170 0.000 1.285 96 N CA -0.595 52.365 53.050 -0.150 0.000 0.812 96 N CB 1.864 40.163 38.487 -0.312 0.000 1.557 96 N HN -0.170 nan 8.380 nan 0.000 0.487 97 T N 1.005 115.374 114.554 -0.308 0.000 2.867 97 T HA 0.621 4.971 4.350 0.001 0.000 0.282 97 T C -1.128 173.281 174.700 -0.484 0.000 1.000 97 T CA -0.162 61.816 62.100 -0.203 0.000 1.042 97 T CB 0.156 68.956 68.868 -0.113 0.000 0.973 97 T HN 0.199 nan 8.240 nan 0.000 0.465 98 F N 1.063 121.006 119.950 -0.012 0.000 2.563 98 F HA 0.634 5.161 4.527 0.000 0.000 0.316 98 F C 0.299 176.053 175.800 -0.076 0.000 1.076 98 F CA -1.391 56.546 58.000 -0.104 0.000 0.921 98 F CB 1.518 40.374 39.000 -0.240 0.000 1.209 98 F HN 0.235 nan 8.300 nan 0.000 0.462 99 R N 1.618 122.131 120.500 0.021 0.000 2.196 99 R HA 0.356 4.696 4.340 0.001 0.000 0.340 99 R C -1.841 174.418 176.300 -0.069 0.000 1.043 99 R CA -0.312 55.791 56.100 0.006 0.000 0.883 99 R CB -0.211 30.077 30.300 -0.021 0.000 1.078 99 R HN 0.531 nan 8.270 nan 0.000 0.462 100 Y N 3.960 124.267 120.300 0.011 0.000 2.308 100 Y HA 0.324 4.874 4.550 0.001 0.000 0.329 100 Y C -0.236 175.672 175.900 0.014 0.000 1.111 100 Y CA -0.641 57.456 58.100 -0.005 0.000 1.179 100 Y CB 1.378 39.825 38.460 -0.022 0.000 1.201 100 Y HN 0.428 nan 8.280 nan 0.000 0.483 101 L N 5.039 126.347 121.223 0.143 0.000 2.307 101 L HA 0.617 4.957 4.340 0.001 0.000 0.284 101 L C -0.947 176.022 176.870 0.164 0.000 1.023 101 L CA -0.595 54.325 54.840 0.133 0.000 0.810 101 L CB 0.886 42.992 42.059 0.079 0.000 1.231 101 L HN 0.619 nan 8.230 nan 0.000 0.423 102 R N 3.441 124.044 120.500 0.171 0.000 2.673 102 R HA 0.742 5.082 4.340 0.001 0.000 0.281 102 R C -1.674 174.692 176.300 0.110 0.000 0.991 102 R CA -0.893 55.271 56.100 0.106 0.000 0.896 102 R CB 2.462 32.799 30.300 0.060 0.000 1.201 102 R HN 0.448 nan 8.270 nan 0.000 0.457 103 V N 2.706 122.628 119.914 0.014 0.000 2.409 103 V HA 0.414 4.534 4.120 0.001 0.000 0.291 103 V C -1.011 175.098 176.094 0.025 0.000 1.020 103 V CA -0.814 61.535 62.300 0.081 0.000 0.848 103 V CB 1.156 33.014 31.823 0.058 0.000 0.990 103 V HN 0.646 nan 8.190 nan 0.000 0.430 104 W N 3.591 124.981 121.300 0.149 0.000 2.520 104 W HA 0.692 5.352 4.660 0.000 0.000 0.323 104 W C 0.112 176.852 176.519 0.369 0.000 1.062 104 W CA -0.567 56.924 57.345 0.243 0.000 1.215 104 W CB 1.520 31.111 29.460 0.218 0.000 1.340 104 W HN 0.340 nan 8.180 nan 0.000 0.516 105 K N 2.544 123.300 120.400 0.593 0.000 2.371 105 K HA 0.510 4.830 4.320 0.001 0.000 0.251 105 K C -1.442 175.313 176.600 0.259 0.000 0.934 105 K CA -1.079 55.452 56.287 0.407 0.000 0.798 105 K CB 1.554 34.155 32.500 0.168 0.000 1.204 105 K HN 0.459 nan 8.250 nan 0.000 0.427 106 L N 5.754 126.860 121.223 -0.196 0.000 2.334 106 L HA 0.406 4.746 4.340 0.001 0.000 0.286 106 L C -1.611 175.180 176.870 -0.132 0.000 1.108 106 L CA 0.227 54.685 54.840 -0.637 0.000 0.875 106 L CB -0.397 40.899 42.059 -1.271 0.000 1.246 106 L HN 0.574 nan 8.230 nan 0.000 0.439 107 F N 4.055 123.911 119.950 -0.156 0.000 2.581 107 F HA 0.323 4.850 4.527 0.001 0.000 0.311 107 F C 0.475 176.261 175.800 -0.024 0.000 1.113 107 F CA -0.746 57.231 58.000 -0.039 0.000 0.935 107 F CB 1.281 40.327 39.000 0.077 0.000 1.232 107 F HN 0.531 nan 8.300 nan 0.000 0.445 108 D N 3.978 124.033 120.400 -0.575 0.000 2.751 108 D HA -0.174 4.467 4.640 0.001 0.000 0.233 108 D C 1.040 177.255 176.300 -0.142 0.000 1.149 108 D CA 2.110 55.926 54.000 -0.307 0.000 0.682 108 D CB -1.101 39.620 40.800 -0.131 0.000 1.068 108 D HN 1.546 nan 8.370 nan 0.000 0.429 109 G N -1.101 107.600 108.800 -0.166 0.000 2.168 109 G HA2 -0.337 3.623 3.960 0.001 0.000 0.263 109 G HA3 -0.337 3.623 3.960 0.001 0.000 0.263 109 G C 0.202 175.033 174.900 -0.115 0.000 0.977 109 G CA 0.465 45.483 45.100 -0.136 0.000 0.659 109 G HN 0.624 nan 8.290 nan 0.000 0.533 110 N N -1.129 117.524 118.700 -0.079 0.000 2.284 110 N HA 0.438 5.178 4.740 0.001 0.000 0.289 110 N C -0.902 174.623 175.510 0.025 0.000 1.179 110 N CA -0.674 52.372 53.050 -0.007 0.000 0.774 110 N CB 0.995 39.539 38.487 0.095 0.000 1.548 110 N HN 0.189 nan 8.380 nan 0.000 0.473 111 W N 1.565 122.972 121.300 0.177 0.000 2.356 111 W HA 0.288 4.948 4.660 0.001 0.000 0.311 111 W C 0.499 177.321 176.519 0.505 0.000 1.328 111 W CA -0.196 57.319 57.345 0.285 0.000 1.251 111 W CB 0.554 30.073 29.460 0.099 0.000 1.280 111 W HN 0.060 nan 8.180 nan 0.000 0.524 112 K N 2.298 123.142 120.400 0.740 0.000 2.422 112 K HA 0.472 4.792 4.320 0.001 0.000 0.251 112 K C -1.003 175.729 176.600 0.220 0.000 0.933 112 K CA -1.193 55.384 56.287 0.484 0.000 0.798 112 K CB 2.365 35.062 32.500 0.329 0.000 1.238 112 K HN 0.044 nan 8.250 nan 0.000 0.428 113 V N 4.509 124.251 119.914 -0.286 0.000 2.479 113 V HA 0.026 4.146 4.120 0.001 0.000 0.281 113 V C 1.223 177.176 176.094 -0.235 0.000 1.031 113 V CA 0.176 62.160 62.300 -0.526 0.000 1.038 113 V CB -0.062 31.386 31.823 -0.624 0.000 0.981 113 V HN 0.768 nan 8.190 nan 0.000 0.478 114 I N 2.160 122.603 120.570 -0.212 0.000 3.941 114 I HA 0.731 4.901 4.170 0.001 0.000 0.321 114 I C 0.705 176.684 176.117 -0.230 0.000 1.284 114 I CA 0.302 61.450 61.300 -0.253 0.000 1.226 114 I CB 0.377 38.196 38.000 -0.303 0.000 1.045 114 I HN 0.544 nan 8.210 nan 0.000 0.420 115 A N 0.353 123.081 122.820 -0.153 0.000 2.605 115 A HA 0.844 5.164 4.320 0.001 0.000 0.294 115 A C -0.557 177.091 177.584 0.107 0.000 1.062 115 A CA -0.010 51.990 52.037 -0.062 0.000 0.682 115 A CB 0.935 19.910 19.000 -0.041 0.000 1.278 115 A HN 0.455 nan 8.150 nan 0.000 0.410 116 G N -0.478 108.489 108.800 0.279 0.000 2.506 116 G HA2 0.847 4.807 3.960 0.001 0.000 0.292 116 G HA3 0.847 4.807 3.960 0.001 0.000 0.292 116 G C -0.791 174.255 174.900 0.243 0.000 1.425 116 G CA 0.403 45.684 45.100 0.301 0.000 0.788 116 G HN 2.187 nan 8.290 nan 0.000 0.490 117 S N -2.472 113.286 115.700 0.098 0.000 2.570 117 S HA 0.677 5.147 4.470 0.001 0.000 0.270 117 S C -1.319 173.166 174.600 -0.192 0.000 1.149 117 S CA -0.677 57.515 58.200 -0.015 0.000 0.837 117 S CB 1.527 64.722 63.200 -0.007 0.000 1.124 117 S HN 1.850 nan 8.310 nan 0.000 0.465 118 C N 2.384 121.490 119.300 -0.323 0.000 2.322 118 C HA 0.800 5.260 4.460 0.001 0.000 0.324 118 C C -0.300 174.508 174.990 -0.304 0.000 1.249 118 C CA 0.146 58.779 59.018 -0.641 0.000 1.453 118 C CB -0.124 27.153 27.740 -0.773 0.000 2.145 118 C HN 0.925 nan 8.230 nan 0.000 0.466 119 T N 5.344 119.774 114.554 -0.207 0.000 2.770 119 T HA 0.639 4.989 4.350 0.001 0.000 0.283 119 T C 0.216 174.931 174.700 0.024 0.000 0.988 119 T CA -0.078 61.982 62.100 -0.067 0.000 0.957 119 T CB 1.292 70.118 68.868 -0.069 0.000 0.930 119 T HN 1.016 nan 8.240 nan 0.000 0.443 120 A N 3.904 126.751 122.820 0.045 0.000 2.340 120 A HA 0.632 4.952 4.320 0.001 0.000 0.268 120 A C 0.107 177.589 177.584 -0.170 0.000 1.100 120 A CA -0.623 51.364 52.037 -0.083 0.000 0.803 120 A CB 0.144 19.133 19.000 -0.019 0.000 1.043 120 A HN 0.728 nan 8.150 nan 0.000 0.488 121 I N 2.365 122.767 120.570 -0.280 0.000 2.301 121 I HA 0.486 4.656 4.170 0.001 0.000 0.292 121 I C 1.042 177.056 176.117 -0.170 0.000 1.046 121 I CA 0.951 62.133 61.300 -0.196 0.000 1.282 121 I CB -0.795 37.082 38.000 -0.205 0.000 1.409 121 I HN 1.127 nan 8.210 nan 0.000 0.484 122 G N 0.000 108.731 108.800 -0.114 0.000 5.446 122 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 122 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 122 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925