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 1vq5_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGEADADVED IADKVEELR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.054 177.300 -0.411 0.000 1.155 1 P CA 0.000 62.784 63.100 -0.526 0.000 0.800 1 P CB 0.000 31.520 31.700 -0.300 0.000 0.726 2 V N -0.728 118.994 119.914 -0.321 0.000 2.788 2 V HA -0.003 4.117 4.120 0.000 0.000 0.251 2 V C 1.916 177.965 176.094 -0.076 0.000 1.068 2 V CA 1.664 63.888 62.300 -0.127 0.000 1.090 2 V CB -1.131 30.687 31.823 -0.008 0.000 0.710 2 V HN 0.422 nan 8.190 nan 0.000 0.467 3 Y N -0.156 120.081 120.300 -0.105 0.000 2.457 3 Y HA 0.680 5.230 4.550 0.000 0.000 0.263 3 Y C 0.592 176.421 175.900 -0.118 0.000 1.164 3 Y CA -0.842 57.212 58.100 -0.077 0.000 1.274 3 Y CB -0.705 37.717 38.460 -0.064 0.000 1.097 3 Y HN 0.021 nan 8.280 nan 0.000 0.523 4 V N 2.924 122.479 119.914 -0.599 0.000 2.348 4 V HA 0.134 4.254 4.120 0.000 0.000 0.270 4 V C -0.137 175.760 176.094 -0.327 0.000 1.037 4 V CA -0.398 61.432 62.300 -0.783 0.000 0.872 4 V CB 1.149 32.282 31.823 -1.149 0.000 1.002 4 V HN 0.318 nan 8.190 nan 0.000 0.464 5 D N 4.176 124.513 120.400 -0.106 0.000 2.395 5 D HA 0.228 4.868 4.640 0.000 0.000 0.213 5 D C -0.270 176.144 176.300 0.189 0.000 1.110 5 D CA 0.564 54.601 54.000 0.061 0.000 0.835 5 D CB 0.769 41.694 40.800 0.207 0.000 0.965 5 D HN 0.542 nan 8.370 nan 0.000 0.505 6 F N -0.767 119.297 119.950 0.191 0.000 2.703 6 F HA 0.453 4.980 4.527 -0.000 0.000 0.308 6 F C -1.540 174.354 175.800 0.157 0.000 1.126 6 F CA -1.547 56.541 58.000 0.147 0.000 0.959 6 F CB 0.967 40.052 39.000 0.141 0.000 1.297 6 F HN -0.398 nan 8.300 nan 0.000 0.441 7 D N 1.378 122.002 120.400 0.372 0.000 2.233 7 D HA 0.546 5.186 4.640 0.000 0.000 0.240 7 D C -1.254 175.233 176.300 0.311 0.000 1.074 7 D CA -0.366 53.784 54.000 0.250 0.000 0.838 7 D CB 2.041 42.911 40.800 0.116 0.000 1.124 7 D HN 0.584 nan 8.370 nan 0.000 0.475 8 V N 6.237 126.334 119.914 0.304 0.000 2.368 8 V HA 0.305 4.425 4.120 0.000 0.000 0.266 8 V C -1.848 174.333 176.094 0.145 0.000 1.045 8 V CA -1.484 60.965 62.300 0.247 0.000 0.899 8 V CB 0.891 32.889 31.823 0.291 0.000 1.006 8 V HN 0.633 nan 8.190 nan 0.000 0.470 9 P HA 0.062 nan 4.420 nan 0.000 0.264 9 P C 0.900 178.242 177.300 0.070 0.000 1.183 9 P CA 0.276 63.418 63.100 0.070 0.000 0.763 9 P CB 0.818 32.547 31.700 0.049 0.000 0.807 10 A N 4.062 126.918 122.820 0.060 0.000 1.929 10 A HA -0.308 4.012 4.320 0.000 0.000 0.221 10 A C 1.841 179.460 177.584 0.058 0.000 1.211 10 A CA 2.303 54.375 52.037 0.058 0.000 0.657 10 A CB -1.263 17.763 19.000 0.044 0.000 0.827 10 A HN 0.569 nan 8.150 nan 0.000 0.462 11 D N -0.376 120.052 120.400 0.047 0.000 2.092 11 D HA -0.172 4.468 4.640 0.000 0.000 0.193 11 D C 1.999 178.328 176.300 0.049 0.000 0.994 11 D CA 1.412 55.437 54.000 0.042 0.000 0.828 11 D CB -0.543 40.275 40.800 0.030 0.000 0.963 11 D HN 0.477 nan 8.370 nan 0.000 0.450 12 L N 0.977 122.229 121.223 0.048 0.000 2.012 12 L HA -0.231 4.109 4.340 0.000 0.000 0.210 12 L C 2.560 179.474 176.870 0.074 0.000 1.073 12 L CA 1.655 56.524 54.840 0.048 0.000 0.748 12 L CB -0.234 41.849 42.059 0.039 0.000 0.891 12 L HN 0.039 nan 8.230 nan 0.000 0.431 13 E N -0.302 119.955 120.200 0.095 0.000 2.118 13 E HA -0.284 4.066 4.350 0.000 0.000 0.195 13 E C 1.650 178.327 176.600 0.129 0.000 0.992 13 E CA 1.762 58.240 56.400 0.130 0.000 0.804 13 E CB -0.022 29.759 29.700 0.134 0.000 0.741 13 E HN 0.556 nan 8.360 nan 0.000 0.458 14 D N 0.819 121.276 120.400 0.095 0.000 2.097 14 D HA -0.165 4.475 4.640 0.000 0.000 0.195 14 D C 1.624 177.975 176.300 0.086 0.000 0.989 14 D CA 1.240 55.289 54.000 0.083 0.000 0.827 14 D CB -0.330 40.507 40.800 0.061 0.000 0.966 14 D HN 0.286 nan 8.370 nan 0.000 0.456 15 D N 0.957 121.402 120.400 0.076 0.000 2.123 15 D HA -0.118 4.522 4.640 0.000 0.000 0.196 15 D C 2.065 178.428 176.300 0.104 0.000 0.992 15 D CA 1.079 55.121 54.000 0.070 0.000 0.833 15 D CB -0.244 40.585 40.800 0.049 0.000 0.954 15 D HN 0.120 nan 8.370 nan 0.000 0.455 16 A N 1.013 123.916 122.820 0.138 0.000 1.865 16 A HA -0.144 4.176 4.320 0.000 0.000 0.217 16 A C 2.440 180.233 177.584 0.348 0.000 1.191 16 A CA 1.035 53.215 52.037 0.239 0.000 0.623 16 A CB -0.880 18.255 19.000 0.226 0.000 0.826 16 A HN 0.199 nan 8.150 nan 0.000 0.444 17 L N -0.802 120.573 121.223 0.253 0.000 2.093 17 L HA -0.193 4.147 4.340 0.000 0.000 0.208 17 L C 2.610 179.515 176.870 0.058 0.000 1.085 17 L CA 1.433 56.347 54.840 0.124 0.000 0.755 17 L CB -0.585 41.532 42.059 0.098 0.000 0.904 17 L HN 0.500 nan 8.230 nan 0.000 0.435 18 E N 0.258 120.504 120.200 0.077 0.000 2.038 18 E HA -0.251 4.099 4.350 0.000 0.000 0.195 18 E C 2.332 178.958 176.600 0.044 0.000 1.000 18 E CA 1.269 57.699 56.400 0.050 0.000 0.803 18 E CB -0.209 29.522 29.700 0.051 0.000 0.750 18 E HN 0.504 nan 8.360 nan 0.000 0.448 19 A N 1.272 124.139 122.820 0.078 0.000 1.908 19 A HA -0.204 4.116 4.320 0.000 0.000 0.218 19 A C 2.185 179.806 177.584 0.062 0.000 1.181 19 A CA 1.245 53.331 52.037 0.082 0.000 0.627 19 A CB -0.618 18.457 19.000 0.125 0.000 0.818 19 A HN 0.222 nan 8.150 nan 0.000 0.445 20 L N 0.125 121.374 121.223 0.043 0.000 2.042 20 L HA -0.178 4.162 4.340 0.000 0.000 0.210 20 L C 2.262 179.074 176.870 -0.096 0.000 1.076 20 L CA 2.392 57.173 54.840 -0.098 0.000 0.749 20 L CB -0.658 41.150 42.059 -0.419 0.000 0.893 20 L HN 0.522 nan 8.230 nan 0.000 0.432 21 E N -0.814 119.340 120.200 -0.076 0.000 2.085 21 E HA -0.220 4.130 4.350 0.000 0.000 0.194 21 E C 2.157 178.729 176.600 -0.047 0.000 0.994 21 E CA 1.905 58.262 56.400 -0.072 0.000 0.801 21 E CB -0.297 29.372 29.700 -0.052 0.000 0.743 21 E HN 0.611 nan 8.360 nan 0.000 0.453 22 V N -1.416 118.486 119.914 -0.021 0.000 2.591 22 V HA 0.004 4.124 4.120 0.000 0.000 0.249 22 V C 2.269 178.356 176.094 -0.011 0.000 1.053 22 V CA 1.359 63.652 62.300 -0.011 0.000 1.068 22 V CB -0.571 31.253 31.823 0.003 0.000 0.689 22 V HN 0.166 nan 8.190 nan 0.000 0.462 23 A N 2.494 125.310 122.820 -0.008 0.000 1.940 23 A HA -0.224 4.096 4.320 0.000 0.000 0.219 23 A C 2.435 180.009 177.584 -0.016 0.000 1.176 23 A CA 2.303 54.339 52.037 -0.001 0.000 0.631 23 A CB -0.603 18.405 19.000 0.014 0.000 0.814 23 A HN 0.815 nan 8.150 nan 0.000 0.446 24 R N -0.706 119.772 120.500 -0.038 0.000 2.115 24 R HA -0.048 4.292 4.340 0.000 0.000 0.226 24 R C 0.960 177.240 176.300 -0.032 0.000 1.100 24 R CA 1.557 57.631 56.100 -0.043 0.000 0.980 24 R CB -0.512 29.747 30.300 -0.067 0.000 0.875 24 R HN 0.377 nan 8.270 nan 0.000 0.445 25 D N 0.143 120.525 120.400 -0.029 0.000 2.249 25 D HA -0.012 4.628 4.640 0.000 0.000 0.205 25 D C 1.140 177.432 176.300 -0.013 0.000 0.962 25 D CA 1.354 55.341 54.000 -0.022 0.000 0.860 25 D CB 0.305 41.091 40.800 -0.022 0.000 0.955 25 D HN 0.296 nan 8.370 nan 0.000 0.505 26 T N -0.129 114.420 114.554 -0.009 0.000 3.031 26 T HA 0.189 4.539 4.350 0.000 0.000 0.236 26 T C 1.314 176.013 174.700 -0.002 0.000 1.005 26 T CA 0.661 62.759 62.100 -0.004 0.000 1.230 26 T CB -0.261 68.607 68.868 0.000 0.000 0.913 26 T HN 0.098 nan 8.240 nan 0.000 0.419 27 G N 0.978 109.778 108.800 0.001 0.000 2.783 27 G HA2 0.609 4.569 3.960 0.000 0.000 0.182 27 G HA3 0.609 4.569 3.960 0.000 0.000 0.182 27 G C -0.610 174.291 174.900 0.001 0.000 1.516 27 G CA 0.027 45.130 45.100 0.004 0.000 1.079 27 G HN 0.675 nan 8.290 nan 0.000 0.573 28 A N -1.512 121.312 122.820 0.006 0.000 2.413 28 A HA 0.756 5.076 4.320 0.000 0.000 0.307 28 A C -0.627 176.961 177.584 0.006 0.000 1.087 28 A CA -0.194 51.844 52.037 0.003 0.000 0.750 28 A CB 1.807 20.810 19.000 0.005 0.000 1.296 28 A HN 1.887 nan 8.150 nan 0.000 0.423 29 V N -1.387 118.525 119.914 -0.003 0.000 3.007 29 V HA 0.807 4.927 4.120 0.000 0.000 0.311 29 V C -1.240 174.852 176.094 -0.003 0.000 1.120 29 V CA -1.147 61.150 62.300 -0.004 0.000 0.980 29 V CB 2.102 33.903 31.823 -0.037 0.000 1.033 29 V HN 0.683 nan 8.190 nan 0.000 0.429 30 K N 2.584 122.990 120.400 0.009 0.000 2.274 30 K HA 0.578 4.898 4.320 0.000 0.000 0.262 30 K C -0.958 175.644 176.600 0.005 0.000 0.961 30 K CA -0.387 55.907 56.287 0.011 0.000 0.833 30 K CB 1.989 34.505 32.500 0.025 0.000 1.102 30 K HN 0.893 nan 8.250 nan 0.000 0.436 31 K N 0.724 121.122 120.400 -0.003 0.000 2.274 31 K HA 0.726 5.046 4.320 0.000 0.000 0.262 31 K C -0.062 176.540 176.600 0.004 0.000 0.961 31 K CA -1.004 55.279 56.287 -0.007 0.000 0.833 31 K CB 1.710 34.198 32.500 -0.020 0.000 1.102 31 K HN 0.706 nan 8.250 nan 0.000 0.436 32 G N 1.230 110.036 108.800 0.011 0.000 2.885 32 G HA2 -0.173 3.787 3.960 0.000 0.000 0.685 32 G HA3 -0.173 3.787 3.960 0.000 0.000 0.685 32 G C 0.364 175.277 174.900 0.022 0.000 1.216 32 G CA -0.656 44.453 45.100 0.015 0.000 0.790 32 G HN 0.451 nan 8.290 nan 0.000 0.631 33 T N 1.478 116.046 114.554 0.023 0.000 2.759 33 T HA -0.203 4.147 4.350 0.000 0.000 0.269 33 T C 2.298 177.028 174.700 0.050 0.000 1.042 33 T CA 1.962 64.081 62.100 0.032 0.000 1.140 33 T CB -0.187 68.703 68.868 0.038 0.000 0.864 33 T HN 0.606 nan 8.240 nan 0.000 0.455 34 N N 1.044 119.767 118.700 0.038 0.000 2.084 34 N HA -0.089 4.651 4.740 0.000 0.000 0.190 34 N C 1.820 177.349 175.510 0.033 0.000 1.030 34 N CA 1.324 54.395 53.050 0.035 0.000 0.849 34 N CB -0.149 38.348 38.487 0.017 0.000 1.012 34 N HN 0.494 nan 8.380 nan 0.000 0.423 35 E N -1.162 119.053 120.200 0.026 0.000 2.204 35 E HA -0.083 4.267 4.350 0.000 0.000 0.194 35 E C 1.454 178.072 176.600 0.030 0.000 0.989 35 E CA 1.098 57.512 56.400 0.023 0.000 0.824 35 E CB -0.023 29.687 29.700 0.017 0.000 0.756 35 E HN 0.402 nan 8.360 nan 0.000 0.477 36 T N 0.377 114.952 114.554 0.034 0.000 2.812 36 T HA -0.093 4.257 4.350 0.000 0.000 0.264 36 T C 2.002 176.723 174.700 0.036 0.000 1.042 36 T CA 1.439 63.561 62.100 0.036 0.000 1.140 36 T CB -0.248 68.638 68.868 0.030 0.000 0.870 36 T HN 0.157 nan 8.240 nan 0.000 0.445 37 T N 2.368 116.953 114.554 0.053 0.000 2.684 37 T HA -0.092 4.258 4.350 0.000 0.000 0.267 37 T C 1.929 176.662 174.700 0.055 0.000 1.036 37 T CA 1.092 63.240 62.100 0.081 0.000 1.148 37 T CB -0.203 68.757 68.868 0.153 0.000 0.863 37 T HN 0.433 nan 8.240 nan 0.000 0.436 38 K N 1.044 121.469 120.400 0.042 0.000 2.283 38 K HA 0.032 4.352 4.320 0.000 0.000 0.202 38 K C 2.658 179.275 176.600 0.028 0.000 1.048 38 K CA 0.864 57.169 56.287 0.030 0.000 0.948 38 K CB -0.088 32.425 32.500 0.022 0.000 0.742 38 K HN 0.182 nan 8.250 nan 0.000 0.458 39 S N 1.489 117.208 115.700 0.031 0.000 2.345 39 S HA -0.029 4.441 4.470 0.000 0.000 0.219 39 S C 1.971 176.589 174.600 0.031 0.000 1.031 39 S CA 0.838 59.056 58.200 0.030 0.000 0.984 39 S CB -0.146 63.075 63.200 0.036 0.000 0.874 39 S HN 0.198 nan 8.310 nan 0.000 0.451 40 I N 1.782 122.372 120.570 0.033 0.000 2.264 40 I HA -0.234 3.936 4.170 0.000 0.000 0.248 40 I C 2.385 178.521 176.117 0.032 0.000 1.111 40 I CA 1.366 62.686 61.300 0.033 0.000 1.382 40 I CB -0.508 37.508 38.000 0.027 0.000 1.060 40 I HN 0.381 nan 8.210 nan 0.000 0.418 41 E N 0.718 120.938 120.200 0.032 0.000 2.072 41 E HA -0.131 4.219 4.350 0.000 0.000 0.190 41 E C 2.101 178.714 176.600 0.022 0.000 0.982 41 E CA 0.736 57.153 56.400 0.029 0.000 0.803 41 E CB -0.054 29.663 29.700 0.028 0.000 0.755 41 E HN 0.445 nan 8.360 nan 0.000 0.453 42 R N -0.279 120.234 120.500 0.021 0.000 2.313 42 R HA 0.058 4.398 4.340 0.000 0.000 0.199 42 R C 1.336 177.646 176.300 0.018 0.000 0.958 42 R CA 0.508 56.618 56.100 0.018 0.000 1.047 42 R CB 0.264 30.574 30.300 0.016 0.000 0.955 42 R HN 0.309 nan 8.270 nan 0.000 0.481 43 G N 0.626 109.438 108.800 0.020 0.000 2.328 43 G HA2 -0.396 3.564 3.960 0.000 0.000 0.256 43 G HA3 -0.396 3.564 3.960 0.000 0.000 0.256 43 G C 0.903 175.815 174.900 0.020 0.000 1.014 43 G CA 0.735 45.847 45.100 0.020 0.000 0.620 43 G HN 0.477 nan 8.290 nan 0.000 0.530 44 S N 0.157 115.869 115.700 0.020 0.000 2.889 44 S HA 0.568 5.038 4.470 0.000 0.000 0.235 44 S C 0.842 175.458 174.600 0.026 0.000 0.978 44 S CA 1.157 59.370 58.200 0.020 0.000 1.010 44 S CB -0.121 63.090 63.200 0.019 0.000 0.799 44 S HN 1.901 nan 8.310 nan 0.000 0.534 45 A N 0.270 123.107 122.820 0.029 0.000 2.304 45 A HA 0.651 4.971 4.320 0.000 0.000 0.323 45 A C 0.568 178.172 177.584 0.033 0.000 1.195 45 A CA -0.778 51.282 52.037 0.038 0.000 0.826 45 A CB 1.010 20.035 19.000 0.043 0.000 1.184 45 A HN 0.413 nan 8.150 nan 0.000 0.496 46 E N 0.808 121.030 120.200 0.038 0.000 2.206 46 E HA 0.229 4.579 4.350 0.000 0.000 0.195 46 E C -0.675 175.936 176.600 0.017 0.000 0.935 46 E CA 0.396 56.811 56.400 0.025 0.000 0.875 46 E CB 0.449 30.166 29.700 0.029 0.000 0.841 46 E HN 0.511 nan 8.360 nan 0.000 0.477 47 L N 0.777 122.026 121.223 0.044 0.000 2.505 47 L HA 0.316 4.656 4.340 0.000 0.000 0.266 47 L C -1.374 175.539 176.870 0.071 0.000 0.954 47 L CA -1.007 53.835 54.840 0.004 0.000 0.852 47 L CB 2.032 44.076 42.059 -0.025 0.000 1.282 47 L HN -0.134 nan 8.230 nan 0.000 0.403 48 V N 0.818 120.740 119.914 0.014 0.000 2.581 48 V HA 0.698 4.818 4.120 0.000 0.000 0.303 48 V C -0.689 175.412 176.094 0.011 0.000 1.041 48 V CA -0.542 61.827 62.300 0.116 0.000 0.907 48 V CB 1.591 33.465 31.823 0.086 0.000 0.994 48 V HN 0.549 nan 8.190 nan 0.000 0.442 49 F N 2.418 122.399 119.950 0.053 0.000 2.458 49 F HA 0.848 5.375 4.527 -0.000 0.000 0.330 49 F C 0.102 175.941 175.800 0.064 0.000 1.082 49 F CA -0.962 57.081 58.000 0.072 0.000 0.995 49 F CB 2.234 41.275 39.000 0.069 0.000 1.170 49 F HN 0.401 nan 8.300 nan 0.000 0.478 50 V N 2.219 122.304 119.914 0.286 0.000 2.612 50 V HA 0.651 4.771 4.120 0.000 0.000 0.301 50 V C -0.174 176.138 176.094 0.364 0.000 1.059 50 V CA -1.179 61.277 62.300 0.259 0.000 0.886 50 V CB 1.475 33.431 31.823 0.222 0.000 1.007 50 V HN 1.000 nan 8.190 nan 0.000 0.426 51 A N 3.339 126.310 122.820 0.252 0.000 2.346 51 A HA 0.527 4.847 4.320 0.000 0.000 0.252 51 A C 0.760 178.486 177.584 0.236 0.000 1.089 51 A CA 0.010 52.178 52.037 0.218 0.000 0.797 51 A CB 0.321 19.406 19.000 0.142 0.000 1.047 51 A HN 0.920 nan 8.150 nan 0.000 0.494 52 E N -0.406 119.868 120.200 0.124 0.000 2.490 52 E HA -0.018 4.332 4.350 0.000 0.000 0.209 52 E C -0.534 176.067 176.600 0.003 0.000 0.971 52 E CA 0.273 56.670 56.400 -0.006 0.000 0.988 52 E CB 0.330 29.943 29.700 -0.144 0.000 1.029 52 E HN 0.814 nan 8.360 nan 0.000 0.496 53 D N 1.332 121.760 120.400 0.045 0.000 2.894 53 D HA 0.047 4.687 4.640 0.000 0.000 0.248 53 D C -0.061 176.272 176.300 0.055 0.000 1.291 53 D CA -0.279 53.739 54.000 0.031 0.000 0.840 53 D CB 0.107 40.921 40.800 0.024 0.000 1.044 53 D HN -0.201 nan 8.370 nan 0.000 0.484 54 V N 0.855 120.826 119.914 0.096 0.000 2.407 54 V HA 0.333 4.453 4.120 0.000 0.000 0.278 54 V C 0.084 176.226 176.094 0.079 0.000 1.037 54 V CA -0.471 61.883 62.300 0.089 0.000 0.900 54 V CB 1.415 33.298 31.823 0.100 0.000 0.983 54 V HN 0.241 nan 8.190 nan 0.000 0.459 55 Q N 5.996 125.824 119.800 0.048 0.000 2.274 55 Q HA 0.445 4.785 4.340 0.000 0.000 0.268 55 Q C -2.629 173.387 176.000 0.025 0.000 1.015 55 Q CA -1.353 54.472 55.803 0.037 0.000 0.775 55 Q CB 2.735 31.488 28.738 0.025 0.000 1.256 55 Q HN 0.714 nan 8.270 nan 0.000 0.442 56 P HA 0.245 nan 4.420 nan 0.000 0.274 56 P C -0.027 177.297 177.300 0.039 0.000 1.231 56 P CA -0.128 62.989 63.100 0.028 0.000 0.790 56 P CB 1.188 32.898 31.700 0.017 0.000 0.951 57 E N 0.509 120.749 120.200 0.067 0.000 2.268 57 E HA -0.164 4.186 4.350 0.000 0.000 0.195 57 E C 1.418 178.024 176.600 0.011 0.000 0.995 57 E CA 0.866 57.330 56.400 0.107 0.000 0.836 57 E CB 0.069 29.900 29.700 0.218 0.000 0.763 57 E HN 0.549 nan 8.360 nan 0.000 0.491 58 E N 0.885 121.094 120.200 0.015 0.000 2.130 58 E HA -0.186 4.164 4.350 0.000 0.000 0.196 58 E C 1.768 178.365 176.600 -0.005 0.000 0.998 58 E CA 0.847 57.249 56.400 0.003 0.000 0.806 58 E CB -0.148 29.553 29.700 0.002 0.000 0.738 58 E HN 0.301 nan 8.360 nan 0.000 0.459 59 I N -0.129 120.432 120.570 -0.015 0.000 2.623 59 I HA -0.228 3.942 4.170 0.000 0.000 0.261 59 I C 1.207 177.321 176.117 -0.004 0.000 1.204 59 I CA 0.733 62.032 61.300 -0.002 0.000 1.444 59 I CB 0.084 38.079 38.000 -0.009 0.000 1.094 59 I HN 0.030 nan 8.210 nan 0.000 0.451 60 V N -1.137 118.689 119.914 -0.147 0.000 3.359 60 V HA 0.046 4.166 4.120 0.000 0.000 0.270 60 V C 1.835 177.639 176.094 -0.483 0.000 1.583 60 V CA 0.055 62.132 62.300 -0.371 0.000 1.019 60 V CB 0.465 31.933 31.823 -0.592 0.000 0.831 60 V HN 0.204 nan 8.190 nan 0.000 0.426 61 M N 1.288 120.690 119.600 -0.329 0.000 2.164 61 M HA -0.301 4.179 4.480 0.000 0.000 0.251 61 M C 2.163 178.423 176.300 -0.067 0.000 1.087 61 M CA 2.650 57.861 55.300 -0.148 0.000 1.071 61 M CB -0.858 31.754 32.600 0.021 0.000 1.347 61 M HN 0.709 nan 8.290 nan 0.000 0.399 62 H N -0.057 118.929 119.070 -0.141 0.000 2.436 62 H HA 0.014 4.570 4.556 0.000 0.000 0.294 62 H C 1.932 177.185 175.328 -0.125 0.000 1.048 62 H CA 0.805 56.794 56.048 -0.098 0.000 1.353 62 H CB -0.666 29.051 29.762 -0.074 0.000 1.414 62 H HN 0.285 nan 8.280 nan 0.000 0.536 63 I N 2.253 122.355 120.570 -0.781 0.000 2.091 63 I HA -0.225 3.945 4.170 0.000 0.000 0.240 63 I C -0.344 175.485 176.117 -0.481 0.000 1.046 63 I CA 1.394 62.323 61.300 -0.619 0.000 1.306 63 I CB -2.338 35.303 38.000 -0.599 0.000 1.018 63 I HN 0.254 nan 8.210 nan 0.000 0.404 64 P HA -0.223 nan 4.420 nan 0.000 0.205 64 P C 1.772 179.021 177.300 -0.086 0.000 1.164 64 P CA 1.784 64.586 63.100 -0.497 0.000 0.938 64 P CB -0.137 31.459 31.700 -0.173 0.000 0.777 65 E N -0.895 119.305 120.200 -0.000 0.000 2.130 65 E HA -0.236 4.114 4.350 0.000 0.000 0.196 65 E C 1.891 178.519 176.600 0.047 0.000 0.998 65 E CA 0.891 57.325 56.400 0.057 0.000 0.806 65 E CB -0.602 29.133 29.700 0.058 0.000 0.738 65 E HN -0.045 nan 8.360 nan 0.000 0.459 66 L N 0.827 122.059 121.223 0.014 0.000 2.017 66 L HA -0.119 4.221 4.340 0.000 0.000 0.208 66 L C 2.295 179.188 176.870 0.037 0.000 1.073 66 L CA 2.355 57.214 54.840 0.032 0.000 0.745 66 L CB -0.848 41.235 42.059 0.041 0.000 0.894 66 L HN 0.178 nan 8.230 nan 0.000 0.432 67 A N -1.131 121.704 122.820 0.025 0.000 1.972 67 A HA -0.194 4.126 4.320 0.000 0.000 0.219 67 A C 1.955 179.626 177.584 0.144 0.000 1.169 67 A CA 1.785 53.882 52.037 0.099 0.000 0.635 67 A CB -0.721 18.388 19.000 0.181 0.000 0.810 67 A HN 0.576 nan 8.150 nan 0.000 0.446 68 D N -0.077 120.417 120.400 0.158 0.000 2.234 68 D HA -0.104 4.536 4.640 0.000 0.000 0.205 68 D C 1.641 177.988 176.300 0.078 0.000 0.962 68 D CA 1.366 55.447 54.000 0.136 0.000 0.855 68 D CB -0.224 40.671 40.800 0.158 0.000 0.951 68 D HN 0.885 nan 8.370 nan 0.000 0.500 69 E N 0.013 120.253 120.200 0.066 0.000 2.465 69 E HA 0.034 4.384 4.350 0.000 0.000 0.191 69 E C 0.990 177.614 176.600 0.039 0.000 1.053 69 E CA 0.129 56.557 56.400 0.047 0.000 0.869 69 E CB 0.289 30.015 29.700 0.042 0.000 0.977 69 E HN -0.082 nan 8.360 nan 0.000 0.483 70 K N -0.008 120.419 120.400 0.045 0.000 2.438 70 K HA 0.141 4.461 4.320 0.000 0.000 0.206 70 K C 0.930 177.549 176.600 0.032 0.000 1.081 70 K CA 0.434 56.743 56.287 0.037 0.000 1.053 70 K CB 1.342 33.865 32.500 0.039 0.000 0.908 70 K HN 0.293 nan 8.250 nan 0.000 0.556 71 G N 1.796 110.617 108.800 0.034 0.000 2.175 71 G HA2 -0.260 3.700 3.960 0.000 0.000 0.265 71 G HA3 -0.260 3.700 3.960 0.000 0.000 0.265 71 G C 0.255 175.164 174.900 0.015 0.000 0.979 71 G CA 0.601 45.712 45.100 0.019 0.000 0.663 71 G HN 0.121 nan 8.290 nan 0.000 0.533 72 V N 1.629 121.566 119.914 0.039 0.000 2.498 72 V HA 0.412 4.532 4.120 0.000 0.000 0.279 72 V C -1.399 174.721 176.094 0.042 0.000 1.048 72 V CA -1.358 60.965 62.300 0.038 0.000 0.967 72 V CB 1.485 33.341 31.823 0.054 0.000 0.988 72 V HN 0.113 nan 8.190 nan 0.000 0.473 73 P HA 0.401 nan 4.420 nan 0.000 0.275 73 P C -1.031 176.233 177.300 -0.060 0.000 1.227 73 P CA -0.078 62.952 63.100 -0.117 0.000 0.781 73 P CB 0.419 32.034 31.700 -0.141 0.000 0.906 74 F N 1.789 121.637 119.950 -0.170 0.000 2.613 74 F HA 0.785 5.312 4.527 0.000 0.000 0.310 74 F C -1.573 174.054 175.800 -0.287 0.000 1.085 74 F CA -1.480 56.375 58.000 -0.242 0.000 0.945 74 F CB 1.175 40.045 39.000 -0.217 0.000 1.298 74 F HN 0.210 nan 8.300 nan 0.000 0.455 75 I N 2.606 123.102 120.570 -0.124 0.000 2.730 75 I HA 0.578 4.748 4.170 0.000 0.000 0.298 75 I C -1.643 174.440 176.117 -0.057 0.000 1.089 75 I CA -1.017 60.201 61.300 -0.137 0.000 1.041 75 I CB 2.139 39.991 38.000 -0.247 0.000 1.235 75 I HN 0.714 nan 8.210 nan 0.000 0.423 76 F N 5.221 125.311 119.950 0.233 0.000 2.377 76 F HA 0.596 5.123 4.527 -0.000 0.000 0.328 76 F C -0.207 175.684 175.800 0.151 0.000 1.094 76 F CA -0.730 57.363 58.000 0.155 0.000 1.093 76 F CB 1.824 40.847 39.000 0.039 0.000 1.214 76 F HN 0.026 nan 8.300 nan 0.000 0.518 77 V N 2.564 122.707 119.914 0.382 0.000 2.638 77 V HA 0.166 4.286 4.120 0.000 0.000 0.306 77 V C 0.302 176.502 176.094 0.177 0.000 1.052 77 V CA -0.851 61.606 62.300 0.262 0.000 0.885 77 V CB 1.612 33.600 31.823 0.275 0.000 0.999 77 V HN 0.712 nan 8.190 nan 0.000 0.424 78 E N 1.634 121.907 120.200 0.122 0.000 2.012 78 E HA -0.110 4.240 4.350 0.000 0.000 0.197 78 E C 0.713 177.351 176.600 0.063 0.000 1.007 78 E CA 1.086 57.526 56.400 0.066 0.000 0.816 78 E CB -0.019 29.710 29.700 0.049 0.000 0.762 78 E HN 0.641 nan 8.360 nan 0.000 0.451 79 Q N 0.311 120.154 119.800 0.070 0.000 2.382 79 Q HA 0.101 4.441 4.340 0.000 0.000 0.229 79 Q C 1.118 177.163 176.000 0.075 0.000 1.006 79 Q CA 0.196 56.035 55.803 0.060 0.000 0.916 79 Q CB 1.129 29.897 28.738 0.050 0.000 1.235 79 Q HN 0.279 nan 8.270 nan 0.000 0.512 80 Q N 0.144 119.980 119.800 0.060 0.000 2.423 80 Q HA -0.015 4.325 4.340 0.000 0.000 0.231 80 Q C 0.267 176.299 176.000 0.053 0.000 0.894 80 Q CA 0.227 56.068 55.803 0.063 0.000 0.938 80 Q CB 0.719 29.488 28.738 0.053 0.000 1.079 80 Q HN 0.564 nan 8.270 nan 0.000 0.552 81 D N 0.858 121.285 120.400 0.045 0.000 2.289 81 D HA -0.088 4.552 4.640 0.000 0.000 0.207 81 D C 0.805 177.144 176.300 0.064 0.000 0.966 81 D CA 0.619 54.645 54.000 0.044 0.000 0.868 81 D CB 0.293 41.107 40.800 0.024 0.000 0.943 81 D HN 0.283 nan 8.370 nan 0.000 0.514 82 D N 0.673 121.110 120.400 0.061 0.000 2.149 82 D HA -0.089 4.551 4.640 0.000 0.000 0.201 82 D C 2.152 178.498 176.300 0.076 0.000 0.972 82 D CA 0.201 54.248 54.000 0.079 0.000 0.835 82 D CB -0.074 40.767 40.800 0.068 0.000 0.966 82 D HN 0.139 nan 8.370 nan 0.000 0.476 83 L N 0.933 122.189 121.223 0.056 0.000 2.093 83 L HA 0.062 4.402 4.340 0.000 0.000 0.208 83 L C 2.089 178.946 176.870 -0.021 0.000 1.085 83 L CA 1.756 56.600 54.840 0.007 0.000 0.755 83 L CB -0.856 41.234 42.059 0.052 0.000 0.904 83 L HN 0.022 nan 8.230 nan 0.000 0.435 84 G N -2.035 106.779 108.800 0.024 0.000 2.394 84 G HA2 -0.331 3.629 3.960 0.000 0.000 0.215 84 G HA3 -0.331 3.629 3.960 0.000 0.000 0.215 84 G C 1.548 176.462 174.900 0.024 0.000 1.165 84 G CA 0.882 45.993 45.100 0.018 0.000 0.784 84 G HN 0.592 nan 8.290 nan 0.000 0.535 85 H N 0.956 120.009 119.070 -0.029 0.000 2.363 85 H HA 0.236 4.792 4.556 0.000 0.000 0.301 85 H C 2.602 177.904 175.328 -0.044 0.000 1.074 85 H CA 1.518 57.549 56.048 -0.028 0.000 1.354 85 H CB -0.155 29.597 29.762 -0.016 0.000 1.397 85 H HN 0.262 nan 8.280 nan 0.000 0.516 86 A N 0.323 123.107 122.820 -0.060 0.000 2.070 86 A HA 0.026 4.346 4.320 0.000 0.000 0.220 86 A C 2.371 179.839 177.584 -0.193 0.000 1.159 86 A CA 1.323 53.279 52.037 -0.135 0.000 0.656 86 A CB -0.901 18.036 19.000 -0.105 0.000 0.800 86 A HN 0.578 nan 8.150 nan 0.000 0.453 87 A N -2.060 120.655 122.820 -0.174 0.000 2.178 87 A HA 0.422 4.742 4.320 0.000 0.000 0.211 87 A C 1.711 179.212 177.584 -0.139 0.000 1.157 87 A CA 1.242 53.183 52.037 -0.159 0.000 0.780 87 A CB -0.538 18.386 19.000 -0.127 0.000 0.828 87 A HN 1.805 nan 8.150 nan 0.000 0.476 88 G N -1.467 107.226 108.800 -0.177 0.000 2.138 88 G HA2 -0.141 3.819 3.960 0.000 0.000 0.193 88 G HA3 -0.141 3.819 3.960 0.000 0.000 0.193 88 G C -0.080 174.756 174.900 -0.106 0.000 0.998 88 G CA 0.069 45.067 45.100 -0.170 0.000 0.668 88 G HN 0.364 nan 8.290 nan 0.000 0.516 89 L N -0.041 121.138 121.223 -0.073 0.000 2.360 89 L HA 0.536 4.876 4.340 0.000 0.000 0.271 89 L C 1.469 178.357 176.870 0.031 0.000 1.057 89 L CA -0.561 54.268 54.840 -0.018 0.000 0.803 89 L CB 1.557 43.611 42.059 -0.008 0.000 1.207 89 L HN 0.259 nan 8.230 nan 0.000 0.445 90 E N 0.917 121.137 120.200 0.034 0.000 2.489 90 E HA 0.078 4.428 4.350 0.000 0.000 0.193 90 E C -0.315 176.314 176.600 0.047 0.000 1.057 90 E CA 0.110 56.544 56.400 0.056 0.000 0.866 90 E CB 0.551 30.272 29.700 0.035 0.000 0.916 90 E HN 0.422 nan 8.360 nan 0.000 0.500 91 V N -0.849 119.088 119.914 0.038 0.000 3.181 91 V HA 0.569 4.689 4.120 0.000 0.000 0.314 91 V C 0.737 176.852 176.094 0.035 0.000 1.173 91 V CA -0.656 61.662 62.300 0.030 0.000 1.052 91 V CB 1.545 33.380 31.823 0.019 0.000 1.123 91 V HN 0.180 nan 8.190 nan 0.000 0.454 92 G N -0.100 108.718 108.800 0.029 0.000 2.522 92 G HA2 0.559 4.519 3.960 0.000 0.000 0.304 92 G HA3 0.559 4.519 3.960 0.000 0.000 0.304 92 G C -0.654 174.261 174.900 0.025 0.000 1.210 92 G CA -0.178 44.941 45.100 0.032 0.000 0.960 92 G HN 0.790 nan 8.290 nan 0.000 0.497 93 S N -1.613 114.104 115.700 0.028 0.000 2.614 93 S HA 0.522 4.992 4.470 0.000 0.000 0.275 93 S C 0.825 175.449 174.600 0.039 0.000 1.161 93 S CA 0.311 58.526 58.200 0.025 0.000 0.969 93 S CB 1.424 64.630 63.200 0.011 0.000 1.059 93 S HN 1.223 nan 8.310 nan 0.000 0.482 94 A N 3.523 126.364 122.820 0.036 0.000 1.968 94 A HA 0.646 4.966 4.320 0.000 0.000 0.217 94 A C 1.037 178.655 177.584 0.056 0.000 1.169 94 A CA 1.175 53.238 52.037 0.043 0.000 0.638 94 A CB -0.403 18.609 19.000 0.020 0.000 0.812 94 A HN 1.521 nan 8.150 nan 0.000 0.446 95 A N -2.113 120.736 122.820 0.047 0.000 2.572 95 A HA 0.771 5.091 4.320 0.000 0.000 0.295 95 A C -0.564 177.062 177.584 0.070 0.000 1.072 95 A CA 0.054 52.131 52.037 0.067 0.000 0.691 95 A CB 0.993 20.003 19.000 0.017 0.000 1.291 95 A HN 1.601 nan 8.150 nan 0.000 0.404 96 A N -0.126 122.770 122.820 0.126 0.000 2.539 96 A HA 0.978 5.298 4.320 0.000 0.000 0.296 96 A C -0.550 177.154 177.584 0.200 0.000 1.073 96 A CA -0.029 52.065 52.037 0.094 0.000 0.700 96 A CB 1.526 20.503 19.000 -0.038 0.000 1.296 96 A HN 2.566 nan 8.150 nan 0.000 0.405 97 A N 0.648 123.551 122.820 0.139 0.000 2.381 97 A HA 0.615 4.935 4.320 0.000 0.000 0.299 97 A C -0.911 176.755 177.584 0.137 0.000 1.049 97 A CA -0.408 51.730 52.037 0.168 0.000 0.715 97 A CB 1.191 20.250 19.000 0.099 0.000 1.222 97 A HN 1.364 nan 8.150 nan 0.000 0.428 98 V N 2.857 122.888 119.914 0.195 0.000 2.352 98 V HA 0.196 4.316 4.120 0.000 0.000 0.253 98 V C 1.061 177.206 176.094 0.085 0.000 1.083 98 V CA 0.387 62.770 62.300 0.139 0.000 0.993 98 V CB 0.534 32.476 31.823 0.198 0.000 1.111 98 V HN 0.885 nan 8.190 nan 0.000 0.490 99 T N 4.248 118.835 114.554 0.055 0.000 2.992 99 T HA 0.269 4.619 4.350 0.000 0.000 0.299 99 T C -0.286 174.432 174.700 0.031 0.000 1.027 99 T CA -0.165 61.959 62.100 0.039 0.000 1.001 99 T CB -1.098 67.788 68.868 0.029 0.000 1.005 99 T HN 0.920 nan 8.240 nan 0.000 0.599 100 D N 2.416 122.835 120.400 0.032 0.000 4.693 100 D HA -0.057 4.583 4.640 0.000 0.000 0.242 100 D C 0.477 176.792 176.300 0.026 0.000 1.084 100 D CA 0.760 54.775 54.000 0.024 0.000 1.227 100 D CB -0.900 39.910 40.800 0.017 0.000 0.779 100 D HN 0.843 nan 8.370 nan 0.000 0.380 101 A N 1.951 124.789 122.820 0.031 0.000 2.250 101 A HA 0.671 4.991 4.320 0.000 0.000 0.284 101 A C 1.147 178.743 177.584 0.020 0.000 1.269 101 A CA 0.528 52.584 52.037 0.032 0.000 0.834 101 A CB 0.288 19.310 19.000 0.037 0.000 1.146 101 A HN 1.207 nan 8.150 nan 0.000 0.509 102 G N -2.046 106.765 108.800 0.018 0.000 2.334 102 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 102 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 102 G C -0.435 174.471 174.900 0.010 0.000 1.310 102 G CA 0.169 45.275 45.100 0.011 0.000 1.308 102 G HN 0.890 nan 8.290 nan 0.000 0.612 103 E N -0.333 119.873 120.200 0.009 0.000 2.722 103 E HA -0.299 4.051 4.350 0.000 0.000 0.265 103 E C 1.044 177.651 176.600 0.012 0.000 1.081 103 E CA 1.106 57.511 56.400 0.008 0.000 0.781 103 E CB -1.034 28.670 29.700 0.006 0.000 1.372 103 E HN 1.377 nan 8.360 nan 0.000 0.423 104 A N -0.572 122.258 122.820 0.016 0.000 2.736 104 A HA 0.072 4.392 4.320 0.000 0.000 0.222 104 A C 0.987 178.584 177.584 0.022 0.000 1.267 104 A CA -0.008 52.042 52.037 0.022 0.000 1.026 104 A CB 0.522 19.540 19.000 0.031 0.000 1.281 104 A HN 0.151 nan 8.150 nan 0.000 0.577 105 D N 1.335 121.745 120.400 0.017 0.000 2.265 105 D HA -0.102 4.538 4.640 0.000 0.000 0.208 105 D C 1.893 178.197 176.300 0.007 0.000 0.977 105 D CA 1.338 55.346 54.000 0.013 0.000 0.871 105 D CB -0.186 40.619 40.800 0.009 0.000 0.925 105 D HN 0.517 nan 8.370 nan 0.000 0.485 106 A N 1.726 124.550 122.820 0.006 0.000 1.854 106 A HA -0.167 4.153 4.320 0.000 0.000 0.214 106 A C 1.944 179.529 177.584 0.001 0.000 1.192 106 A CA 1.419 53.457 52.037 0.002 0.000 0.611 106 A CB -0.283 18.719 19.000 0.002 0.000 0.832 106 A HN 0.013 nan 8.150 nan 0.000 0.442 107 D N -0.027 120.378 120.400 0.009 0.000 2.084 107 D HA -0.117 4.523 4.640 0.000 0.000 0.194 107 D C 2.184 178.489 176.300 0.009 0.000 0.990 107 D CA 1.657 55.664 54.000 0.012 0.000 0.826 107 D CB -0.598 40.217 40.800 0.024 0.000 0.971 107 D HN 0.179 nan 8.370 nan 0.000 0.453 108 V N 1.709 121.634 119.914 0.018 0.000 2.231 108 V HA -0.298 3.822 4.120 0.000 0.000 0.250 108 V C 2.591 178.674 176.094 -0.017 0.000 1.058 108 V CA 2.214 64.521 62.300 0.013 0.000 1.022 108 V CB -0.651 31.189 31.823 0.029 0.000 0.640 108 V HN 0.272 nan 8.190 nan 0.000 0.445 109 E N -0.110 120.080 120.200 -0.015 0.000 2.065 109 E HA -0.323 4.027 4.350 0.000 0.000 0.201 109 E C 1.951 178.527 176.600 -0.039 0.000 1.016 109 E CA 2.061 58.445 56.400 -0.028 0.000 0.818 109 E CB -0.218 29.470 29.700 -0.020 0.000 0.749 109 E HN 0.660 nan 8.360 nan 0.000 0.453 110 D N 0.368 120.749 120.400 -0.031 0.000 2.097 110 D HA -0.154 4.486 4.640 0.000 0.000 0.195 110 D C 2.213 178.482 176.300 -0.051 0.000 0.989 110 D CA 1.264 55.242 54.000 -0.036 0.000 0.827 110 D CB -0.268 40.518 40.800 -0.023 0.000 0.966 110 D HN 0.345 nan 8.370 nan 0.000 0.456 111 I N 1.542 122.085 120.570 -0.046 0.000 2.248 111 I HA -0.290 3.880 4.170 0.000 0.000 0.248 111 I C 2.604 178.656 176.117 -0.108 0.000 1.107 111 I CA 1.018 62.280 61.300 -0.063 0.000 1.373 111 I CB -0.278 37.694 38.000 -0.047 0.000 1.055 111 I HN -0.077 nan 8.210 nan 0.000 0.418 112 A N 0.561 123.316 122.820 -0.109 0.000 1.877 112 A HA -0.235 4.085 4.320 0.000 0.000 0.216 112 A C 2.038 179.532 177.584 -0.149 0.000 1.186 112 A CA 1.997 53.949 52.037 -0.143 0.000 0.620 112 A CB -0.599 18.333 19.000 -0.112 0.000 0.822 112 A HN 0.380 nan 8.150 nan 0.000 0.443 113 D N -0.192 120.142 120.400 -0.111 0.000 2.117 113 D HA -0.130 4.510 4.640 0.000 0.000 0.197 113 D C 1.884 178.112 176.300 -0.120 0.000 0.987 113 D CA 1.377 55.314 54.000 -0.105 0.000 0.829 113 D CB -0.242 40.513 40.800 -0.074 0.000 0.961 113 D HN 0.499 nan 8.370 nan 0.000 0.460 114 K N 0.616 120.950 120.400 -0.110 0.000 2.063 114 K HA -0.094 4.226 4.320 0.000 0.000 0.208 114 K C 2.275 178.777 176.600 -0.163 0.000 1.048 114 K CA 0.682 56.903 56.287 -0.110 0.000 0.928 114 K CB -0.053 32.398 32.500 -0.081 0.000 0.713 114 K HN 0.009 nan 8.250 nan 0.000 0.442 115 V N 1.862 121.646 119.914 -0.217 0.000 2.307 115 V HA -0.195 3.925 4.120 0.000 0.000 0.245 115 V C 2.223 178.077 176.094 -0.401 0.000 1.045 115 V CA 1.602 63.692 62.300 -0.350 0.000 1.024 115 V CB -0.387 31.194 31.823 -0.404 0.000 0.651 115 V HN 0.280 nan 8.190 nan 0.000 0.449 116 E N 0.394 120.408 120.200 -0.310 0.000 2.070 116 E HA -0.277 4.073 4.350 0.000 0.000 0.197 116 E C 2.181 178.650 176.600 -0.217 0.000 1.004 116 E CA 1.773 58.015 56.400 -0.263 0.000 0.805 116 E CB -0.222 29.367 29.700 -0.185 0.000 0.744 116 E HN 0.725 nan 8.360 nan 0.000 0.451 117 E N 0.345 120.438 120.200 -0.177 0.000 2.204 117 E HA -0.138 4.212 4.350 0.000 0.000 0.194 117 E C 1.852 178.364 176.600 -0.147 0.000 0.989 117 E CA 0.217 56.537 56.400 -0.133 0.000 0.824 117 E CB -0.055 29.585 29.700 -0.101 0.000 0.756 117 E HN 0.029 nan 8.360 nan 0.000 0.477 118 L N 0.890 121.990 121.223 -0.206 0.000 2.622 118 L HA 0.021 4.361 4.340 0.000 0.000 0.233 118 L C 0.710 177.427 176.870 -0.255 0.000 1.156 118 L CA 0.638 55.352 54.840 -0.211 0.000 0.866 118 L CB -0.681 41.223 42.059 -0.259 0.000 0.980 118 L HN 0.057 nan 8.230 nan 0.000 0.448 119 R N 0.000 120.346 120.500 -0.256 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.976 56.100 -0.206 0.000 0.921 119 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535