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 1w2b_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE 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 0.000 177.084 177.300 -0.360 0.000 1.155 1 P CA 0.000 62.817 63.100 -0.472 0.000 0.800 1 P CB 0.000 31.540 31.700 -0.266 0.000 0.726 2 V N -0.844 118.918 119.914 -0.253 0.000 3.354 2 V HA 0.105 4.225 4.120 0.000 0.000 0.258 2 V C 1.535 177.615 176.094 -0.024 0.000 1.159 2 V CA 1.502 63.755 62.300 -0.079 0.000 1.125 2 V CB -0.953 30.890 31.823 0.032 0.000 0.774 2 V HN 0.456 nan 8.190 nan 0.000 0.464 3 Y N -0.656 119.570 120.300 -0.123 0.000 2.584 3 Y HA 0.787 5.337 4.550 0.000 0.000 0.254 3 Y C 0.094 175.906 175.900 -0.146 0.000 1.177 3 Y CA -0.948 57.095 58.100 -0.094 0.000 1.216 3 Y CB -0.429 37.987 38.460 -0.072 0.000 1.172 3 Y HN 0.011 nan 8.280 nan 0.000 0.529 4 V N 2.007 121.587 119.914 -0.557 0.000 2.459 4 V HA 0.260 4.380 4.120 0.000 0.000 0.295 4 V C -0.362 175.525 176.094 -0.345 0.000 1.029 4 V CA -0.606 61.236 62.300 -0.764 0.000 0.874 4 V CB 1.843 32.910 31.823 -1.260 0.000 0.985 4 V HN 0.295 nan 8.190 nan 0.000 0.438 5 D N 3.535 123.814 120.400 -0.201 0.000 2.503 5 D HA 0.243 4.883 4.640 0.000 0.000 0.218 5 D C -0.458 175.931 176.300 0.148 0.000 1.183 5 D CA 0.560 54.564 54.000 0.006 0.000 0.827 5 D CB 1.096 41.999 40.800 0.171 0.000 1.034 5 D HN 0.509 nan 8.370 nan 0.000 0.510 6 F N -0.521 119.525 119.950 0.161 0.000 2.688 6 F HA 0.475 5.002 4.527 0.000 0.000 0.308 6 F C -1.489 174.392 175.800 0.135 0.000 1.117 6 F CA -1.467 56.611 58.000 0.131 0.000 0.976 6 F CB 0.969 40.056 39.000 0.144 0.000 1.291 6 F HN -0.402 nan 8.300 nan 0.000 0.439 7 D N 1.248 121.844 120.400 0.327 0.000 2.168 7 D HA 0.593 5.233 4.640 0.000 0.000 0.246 7 D C -1.220 175.263 176.300 0.304 0.000 1.050 7 D CA -0.387 53.748 54.000 0.226 0.000 0.857 7 D CB 2.165 43.023 40.800 0.097 0.000 1.169 7 D HN 0.567 nan 8.370 nan 0.000 0.453 8 V N 5.603 125.689 119.914 0.287 0.000 2.348 8 V HA 0.313 4.433 4.120 0.000 0.000 0.270 8 V C -1.950 174.226 176.094 0.136 0.000 1.037 8 V CA -1.616 60.826 62.300 0.236 0.000 0.872 8 V CB 1.005 32.998 31.823 0.284 0.000 1.002 8 V HN 0.632 nan 8.190 nan 0.000 0.464 9 P HA -0.010 nan 4.420 nan 0.000 0.258 9 P C 0.954 178.293 177.300 0.066 0.000 1.172 9 P CA 0.419 63.558 63.100 0.065 0.000 0.762 9 P CB 0.704 32.431 31.700 0.045 0.000 0.764 10 A N 4.508 127.364 122.820 0.060 0.000 1.954 10 A HA -0.297 4.023 4.320 0.000 0.000 0.222 10 A C 1.855 179.473 177.584 0.057 0.000 1.199 10 A CA 2.133 54.206 52.037 0.060 0.000 0.657 10 A CB -1.000 18.028 19.000 0.046 0.000 0.823 10 A HN 0.529 nan 8.150 nan 0.000 0.463 11 D N -0.678 119.749 120.400 0.046 0.000 2.178 11 D HA -0.102 4.538 4.640 0.000 0.000 0.201 11 D C 1.874 178.201 176.300 0.044 0.000 0.980 11 D CA 1.078 55.102 54.000 0.041 0.000 0.842 11 D CB -0.178 40.639 40.800 0.030 0.000 0.948 11 D HN 0.518 nan 8.370 nan 0.000 0.472 12 L N 0.820 122.071 121.223 0.047 0.000 2.131 12 L HA -0.085 4.255 4.340 0.000 0.000 0.206 12 L C 2.399 179.309 176.870 0.066 0.000 1.087 12 L CA 0.932 55.798 54.840 0.043 0.000 0.767 12 L CB -0.006 42.072 42.059 0.033 0.000 0.917 12 L HN -0.076 nan 8.230 nan 0.000 0.441 13 E N -0.163 120.090 120.200 0.088 0.000 2.106 13 E HA -0.244 4.106 4.350 0.000 0.000 0.192 13 E C 1.441 178.117 176.600 0.125 0.000 0.984 13 E CA 1.391 57.864 56.400 0.123 0.000 0.806 13 E CB 0.096 29.874 29.700 0.129 0.000 0.750 13 E HN 0.524 nan 8.360 nan 0.000 0.458 14 D N 1.102 121.557 120.400 0.093 0.000 2.084 14 D HA -0.169 4.471 4.640 0.000 0.000 0.194 14 D C 1.610 177.961 176.300 0.086 0.000 0.990 14 D CA 1.117 55.167 54.000 0.083 0.000 0.826 14 D CB -0.356 40.481 40.800 0.061 0.000 0.971 14 D HN 0.261 nan 8.370 nan 0.000 0.453 15 D N 0.941 121.384 120.400 0.072 0.000 2.149 15 D HA -0.138 4.502 4.640 0.000 0.000 0.198 15 D C 1.999 178.358 176.300 0.099 0.000 0.990 15 D CA 1.033 55.073 54.000 0.066 0.000 0.839 15 D CB -0.080 40.746 40.800 0.044 0.000 0.948 15 D HN 0.113 nan 8.370 nan 0.000 0.460 16 A N 1.289 124.188 122.820 0.130 0.000 1.841 16 A HA -0.170 4.150 4.320 0.000 0.000 0.216 16 A C 2.476 180.273 177.584 0.354 0.000 1.199 16 A CA 1.136 53.310 52.037 0.228 0.000 0.621 16 A CB -1.005 18.124 19.000 0.215 0.000 0.835 16 A HN 0.187 nan 8.150 nan 0.000 0.445 17 L N -0.727 120.667 121.223 0.285 0.000 2.013 17 L HA -0.268 4.072 4.340 0.000 0.000 0.212 17 L C 2.633 179.540 176.870 0.061 0.000 1.073 17 L CA 1.931 56.852 54.840 0.136 0.000 0.753 17 L CB -0.866 41.249 42.059 0.093 0.000 0.890 17 L HN 0.507 nan 8.230 nan 0.000 0.432 18 E N 0.095 120.339 120.200 0.073 0.000 2.114 18 E HA -0.293 4.057 4.350 0.000 0.000 0.199 18 E C 2.246 178.870 176.600 0.039 0.000 1.008 18 E CA 1.388 57.815 56.400 0.044 0.000 0.810 18 E CB -0.215 29.514 29.700 0.047 0.000 0.739 18 E HN 0.561 nan 8.360 nan 0.000 0.456 19 A N 0.913 123.779 122.820 0.076 0.000 1.930 19 A HA -0.129 4.191 4.320 0.000 0.000 0.217 19 A C 2.130 179.747 177.584 0.056 0.000 1.175 19 A CA 0.866 52.950 52.037 0.079 0.000 0.627 19 A CB -0.399 18.675 19.000 0.123 0.000 0.815 19 A HN 0.228 nan 8.150 nan 0.000 0.443 20 L N 0.217 121.458 121.223 0.032 0.000 2.131 20 L HA -0.125 4.215 4.340 0.000 0.000 0.210 20 L C 2.080 178.881 176.870 -0.114 0.000 1.092 20 L CA 2.192 56.962 54.840 -0.116 0.000 0.759 20 L CB -0.552 41.234 42.059 -0.454 0.000 0.903 20 L HN 0.515 nan 8.230 nan 0.000 0.435 21 E N -0.621 119.527 120.200 -0.087 0.000 2.028 21 E HA -0.185 4.165 4.350 0.000 0.000 0.191 21 E C 2.178 178.744 176.600 -0.057 0.000 0.988 21 E CA 1.764 58.111 56.400 -0.088 0.000 0.799 21 E CB -0.373 29.282 29.700 -0.075 0.000 0.755 21 E HN 0.549 nan 8.360 nan 0.000 0.447 22 V N -0.690 119.207 119.914 -0.029 0.000 2.759 22 V HA -0.112 4.008 4.120 0.000 0.000 0.256 22 V C 2.204 178.289 176.094 -0.016 0.000 1.080 22 V CA 1.454 63.744 62.300 -0.017 0.000 1.101 22 V CB -0.804 31.018 31.823 -0.002 0.000 0.698 22 V HN 0.196 nan 8.190 nan 0.000 0.477 23 A N 2.786 125.595 122.820 -0.019 0.000 1.845 23 A HA -0.209 4.111 4.320 0.000 0.000 0.215 23 A C 2.422 179.989 177.584 -0.028 0.000 1.195 23 A CA 2.272 54.301 52.037 -0.014 0.000 0.616 23 A CB -0.650 18.344 19.000 -0.010 0.000 0.832 23 A HN 0.752 nan 8.150 nan 0.000 0.443 24 R N -0.353 120.116 120.500 -0.052 0.000 2.159 24 R HA -0.103 4.237 4.340 0.000 0.000 0.237 24 R C 0.962 177.239 176.300 -0.038 0.000 1.131 24 R CA 1.789 57.857 56.100 -0.053 0.000 0.982 24 R CB -0.538 29.716 30.300 -0.078 0.000 0.868 24 R HN 0.471 nan 8.270 nan 0.000 0.453 25 D N -0.158 120.222 120.400 -0.034 0.000 2.262 25 D HA 0.006 4.646 4.640 0.000 0.000 0.212 25 D C 1.322 177.613 176.300 -0.015 0.000 0.964 25 D CA 1.306 55.291 54.000 -0.024 0.000 0.875 25 D CB 0.237 41.022 40.800 -0.025 0.000 0.996 25 D HN 0.243 nan 8.370 nan 0.000 0.497 26 T N -0.064 114.483 114.554 -0.012 0.000 2.953 26 T HA 0.145 4.495 4.350 0.000 0.000 0.247 26 T C 1.362 176.060 174.700 -0.004 0.000 1.029 26 T CA 0.872 62.969 62.100 -0.006 0.000 1.144 26 T CB 0.240 69.107 68.868 -0.002 0.000 0.870 26 T HN 0.125 nan 8.240 nan 0.000 0.446 27 G N 0.873 109.671 108.800 -0.003 0.000 3.434 27 G HA2 0.682 4.642 3.960 0.000 0.000 0.192 27 G HA3 0.682 4.642 3.960 0.000 0.000 0.192 27 G C -0.791 174.108 174.900 -0.002 0.000 1.704 27 G CA 0.108 45.208 45.100 0.001 0.000 0.936 27 G HN 0.615 nan 8.290 nan 0.000 0.623 28 A N -1.342 121.479 122.820 0.002 0.000 2.549 28 A HA 0.727 5.047 4.320 0.000 0.000 0.297 28 A C -0.954 176.631 177.584 0.002 0.000 1.061 28 A CA -0.060 51.977 52.037 -0.001 0.000 0.690 28 A CB 1.664 20.666 19.000 0.003 0.000 1.287 28 A HN 1.935 nan 8.150 nan 0.000 0.402 29 V N -1.377 118.533 119.914 -0.008 0.000 3.049 29 V HA 0.811 4.931 4.120 0.000 0.000 0.309 29 V C -1.336 174.753 176.094 -0.008 0.000 1.148 29 V CA -1.209 61.086 62.300 -0.009 0.000 0.990 29 V CB 2.147 33.943 31.823 -0.044 0.000 1.039 29 V HN 0.696 nan 8.190 nan 0.000 0.430 30 K N 2.265 122.667 120.400 0.003 0.000 2.235 30 K HA 0.553 4.873 4.320 0.000 0.000 0.266 30 K C -0.863 175.735 176.600 -0.003 0.000 0.980 30 K CA -0.370 55.920 56.287 0.005 0.000 0.849 30 K CB 1.856 34.368 32.500 0.020 0.000 1.098 30 K HN 0.834 nan 8.250 nan 0.000 0.445 31 K N 1.191 121.585 120.400 -0.009 0.000 2.334 31 K HA 0.616 4.936 4.320 0.000 0.000 0.265 31 K C -0.103 176.498 176.600 0.001 0.000 1.039 31 K CA -0.779 55.500 56.287 -0.013 0.000 0.920 31 K CB 1.351 33.838 32.500 -0.022 0.000 1.160 31 K HN 0.774 nan 8.250 nan 0.000 0.451 32 G N 1.127 109.932 108.800 0.009 0.000 2.326 32 G HA2 -0.117 3.843 3.960 0.000 0.000 0.299 32 G HA3 -0.117 3.843 3.960 0.000 0.000 0.299 32 G C 0.329 175.243 174.900 0.024 0.000 1.643 32 G CA -0.912 44.197 45.100 0.015 0.000 0.916 32 G HN 0.321 nan 8.290 nan 0.000 0.700 33 T N 1.449 116.019 114.554 0.026 0.000 2.720 33 T HA -0.193 4.157 4.350 0.000 0.000 0.268 33 T C 2.250 176.985 174.700 0.059 0.000 1.037 33 T CA 1.897 64.018 62.100 0.035 0.000 1.144 33 T CB -0.141 68.750 68.868 0.039 0.000 0.864 33 T HN 0.543 nan 8.240 nan 0.000 0.444 34 N N 0.894 119.622 118.700 0.046 0.000 2.142 34 N HA -0.076 4.664 4.740 0.000 0.000 0.186 34 N C 1.847 177.381 175.510 0.039 0.000 1.023 34 N CA 1.227 54.303 53.050 0.044 0.000 0.852 34 N CB -0.071 38.429 38.487 0.022 0.000 0.998 34 N HN 0.500 nan 8.380 nan 0.000 0.424 35 E N -0.785 119.433 120.200 0.030 0.000 2.028 35 E HA -0.105 4.245 4.350 0.000 0.000 0.191 35 E C 1.761 178.381 176.600 0.033 0.000 0.988 35 E CA 1.449 57.864 56.400 0.026 0.000 0.799 35 E CB -0.292 29.419 29.700 0.019 0.000 0.755 35 E HN 0.341 nan 8.360 nan 0.000 0.447 36 T N 1.012 115.587 114.554 0.035 0.000 2.597 36 T HA -0.221 4.129 4.350 0.000 0.000 0.267 36 T C 2.034 176.758 174.700 0.040 0.000 1.053 36 T CA 2.130 64.253 62.100 0.039 0.000 1.165 36 T CB -0.654 68.235 68.868 0.035 0.000 0.863 36 T HN 0.206 nan 8.240 nan 0.000 0.427 37 T N 2.140 116.726 114.554 0.053 0.000 2.620 37 T HA -0.188 4.162 4.350 0.000 0.000 0.267 37 T C 1.991 176.729 174.700 0.064 0.000 1.044 37 T CA 1.632 63.781 62.100 0.080 0.000 1.161 37 T CB -0.340 68.628 68.868 0.167 0.000 0.862 37 T HN 0.507 nan 8.240 nan 0.000 0.438 38 K N 0.916 121.347 120.400 0.051 0.000 2.103 38 K HA -0.053 4.267 4.320 0.000 0.000 0.207 38 K C 2.809 179.430 176.600 0.036 0.000 1.048 38 K CA 1.361 57.671 56.287 0.039 0.000 0.930 38 K CB -0.275 32.243 32.500 0.029 0.000 0.716 38 K HN 0.177 nan 8.250 nan 0.000 0.444 39 S N 1.585 117.307 115.700 0.036 0.000 2.359 39 S HA -0.155 4.315 4.470 0.000 0.000 0.223 39 S C 1.989 176.611 174.600 0.038 0.000 1.039 39 S CA 1.343 59.564 58.200 0.036 0.000 1.042 39 S CB -0.325 62.899 63.200 0.040 0.000 0.915 39 S HN 0.225 nan 8.310 nan 0.000 0.439 40 I N 1.453 122.048 120.570 0.043 0.000 2.335 40 I HA -0.224 3.946 4.170 0.000 0.000 0.251 40 I C 2.357 178.500 176.117 0.042 0.000 1.129 40 I CA 1.343 62.670 61.300 0.045 0.000 1.402 40 I CB -0.487 37.540 38.000 0.046 0.000 1.069 40 I HN 0.385 nan 8.210 nan 0.000 0.424 41 E N 0.569 120.794 120.200 0.041 0.000 2.158 41 E HA -0.110 4.240 4.350 0.000 0.000 0.191 41 E C 1.945 178.562 176.600 0.028 0.000 0.982 41 E CA 0.628 57.050 56.400 0.036 0.000 0.823 41 E CB 0.039 29.761 29.700 0.037 0.000 0.766 41 E HN 0.474 nan 8.360 nan 0.000 0.468 42 R N -0.486 120.030 120.500 0.027 0.000 2.334 42 R HA 0.128 4.468 4.340 0.000 0.000 0.216 42 R C 1.214 177.527 176.300 0.021 0.000 0.905 42 R CA 0.469 56.582 56.100 0.021 0.000 1.064 42 R CB 0.679 30.991 30.300 0.020 0.000 1.046 42 R HN 0.224 nan 8.270 nan 0.000 0.508 43 G N 1.041 109.856 108.800 0.025 0.000 2.228 43 G HA2 -0.390 3.570 3.960 0.000 0.000 0.270 43 G HA3 -0.390 3.570 3.960 0.000 0.000 0.270 43 G C 0.951 175.865 174.900 0.022 0.000 0.976 43 G CA 0.883 45.998 45.100 0.023 0.000 0.636 43 G HN 0.477 nan 8.290 nan 0.000 0.542 44 S N -0.402 115.312 115.700 0.023 0.000 2.653 44 S HA 0.554 5.024 4.470 0.000 0.000 0.233 44 S C 1.079 175.695 174.600 0.028 0.000 0.970 44 S CA 1.197 59.410 58.200 0.022 0.000 0.947 44 S CB 0.049 63.261 63.200 0.020 0.000 0.771 44 S HN 1.871 nan 8.310 nan 0.000 0.538 45 A N 0.430 123.270 122.820 0.033 0.000 2.312 45 A HA 0.689 5.009 4.320 0.000 0.000 0.326 45 A C 0.585 178.191 177.584 0.036 0.000 1.172 45 A CA -0.724 51.338 52.037 0.043 0.000 0.821 45 A CB 0.981 20.013 19.000 0.053 0.000 1.166 45 A HN 0.375 nan 8.150 nan 0.000 0.493 46 E N 0.162 120.387 120.200 0.042 0.000 2.332 46 E HA 0.259 4.609 4.350 0.000 0.000 0.202 46 E C -0.864 175.751 176.600 0.025 0.000 0.877 46 E CA 0.198 56.614 56.400 0.027 0.000 0.979 46 E CB 0.622 30.337 29.700 0.026 0.000 0.969 46 E HN 0.476 nan 8.360 nan 0.000 0.495 47 L N 0.913 122.174 121.223 0.063 0.000 2.493 47 L HA 0.383 4.723 4.340 0.000 0.000 0.265 47 L C -1.465 175.497 176.870 0.153 0.000 0.954 47 L CA -1.072 53.800 54.840 0.053 0.000 0.844 47 L CB 2.068 44.148 42.059 0.036 0.000 1.302 47 L HN -0.115 nan 8.230 nan 0.000 0.405 48 V N 0.782 120.756 119.914 0.101 0.000 2.680 48 V HA 0.715 4.835 4.120 0.000 0.000 0.309 48 V C -0.875 175.308 176.094 0.148 0.000 1.052 48 V CA -0.542 61.886 62.300 0.214 0.000 0.908 48 V CB 1.724 33.628 31.823 0.134 0.000 1.001 48 V HN 0.544 nan 8.190 nan 0.000 0.431 49 F N 2.538 122.519 119.950 0.051 0.000 2.470 49 F HA 0.881 5.408 4.527 -0.000 0.000 0.329 49 F C 0.164 175.999 175.800 0.059 0.000 1.072 49 F CA -1.099 56.941 58.000 0.067 0.000 0.989 49 F CB 2.205 41.245 39.000 0.067 0.000 1.193 49 F HN 0.441 nan 8.300 nan 0.000 0.481 50 V N 1.583 121.664 119.914 0.279 0.000 2.711 50 V HA 0.665 4.785 4.120 0.000 0.000 0.304 50 V C -0.366 175.950 176.094 0.370 0.000 1.097 50 V CA -1.202 61.259 62.300 0.269 0.000 0.906 50 V CB 1.567 33.541 31.823 0.252 0.000 1.015 50 V HN 0.993 nan 8.190 nan 0.000 0.427 51 A N 3.084 126.063 122.820 0.266 0.000 2.351 51 A HA 0.568 4.888 4.320 0.000 0.000 0.257 51 A C 0.749 178.473 177.584 0.233 0.000 1.087 51 A CA -0.100 52.070 52.037 0.221 0.000 0.798 51 A CB 0.391 19.478 19.000 0.145 0.000 1.033 51 A HN 0.934 nan 8.150 nan 0.000 0.488 52 E N 0.035 120.298 120.200 0.106 0.000 2.389 52 E HA -0.050 4.300 4.350 0.000 0.000 0.199 52 E C -0.328 176.273 176.600 0.001 0.000 0.978 52 E CA 0.397 56.768 56.400 -0.048 0.000 0.912 52 E CB 0.224 29.814 29.700 -0.184 0.000 0.907 52 E HN 0.846 nan 8.360 nan 0.000 0.494 53 D N 1.450 121.876 120.400 0.044 0.000 3.060 53 D HA 0.042 4.682 4.640 0.000 0.000 0.245 53 D C -0.031 176.306 176.300 0.062 0.000 1.274 53 D CA -0.114 53.908 54.000 0.037 0.000 0.864 53 D CB 0.112 40.929 40.800 0.028 0.000 1.073 53 D HN -0.182 nan 8.370 nan 0.000 0.473 54 V N 0.589 120.567 119.914 0.106 0.000 2.532 54 V HA 0.413 4.533 4.120 0.000 0.000 0.295 54 V C 0.027 176.167 176.094 0.076 0.000 1.041 54 V CA -0.516 61.837 62.300 0.087 0.000 0.926 54 V CB 1.694 33.566 31.823 0.083 0.000 0.992 54 V HN 0.299 nan 8.190 nan 0.000 0.457 55 Q N 3.743 123.568 119.800 0.041 0.000 2.313 55 Q HA 0.397 4.737 4.340 0.000 0.000 0.260 55 Q C -2.862 173.148 176.000 0.016 0.000 0.972 55 Q CA -1.201 54.620 55.803 0.031 0.000 0.886 55 Q CB 2.546 31.299 28.738 0.026 0.000 1.373 55 Q HN 0.649 nan 8.270 nan 0.000 0.416 56 P HA 0.121 nan 4.420 nan 0.000 0.268 56 P C 0.074 177.378 177.300 0.007 0.000 1.208 56 P CA 0.038 63.144 63.100 0.009 0.000 0.777 56 P CB 0.655 32.355 31.700 -0.000 0.000 0.875 57 E N 0.401 120.615 120.200 0.023 0.000 2.482 57 E HA -0.124 4.226 4.350 0.000 0.000 0.196 57 E C 1.198 177.757 176.600 -0.069 0.000 1.047 57 E CA 0.379 56.790 56.400 0.019 0.000 0.869 57 E CB 0.099 29.883 29.700 0.140 0.000 0.836 57 E HN 0.497 nan 8.360 nan 0.000 0.520 58 E N 0.968 121.148 120.200 -0.033 0.000 2.058 58 E HA -0.187 4.163 4.350 0.000 0.000 0.194 58 E C 1.754 178.330 176.600 -0.040 0.000 0.997 58 E CA 0.979 57.358 56.400 -0.034 0.000 0.801 58 E CB -0.146 29.540 29.700 -0.024 0.000 0.746 58 E HN 0.267 nan 8.360 nan 0.000 0.450 59 I N -0.140 120.405 120.570 -0.041 0.000 2.576 59 I HA -0.287 3.883 4.170 0.000 0.000 0.263 59 I C 1.484 177.606 176.117 0.009 0.000 1.183 59 I CA 0.766 62.059 61.300 -0.013 0.000 1.432 59 I CB -0.154 37.832 38.000 -0.023 0.000 1.100 59 I HN 0.033 nan 8.210 nan 0.000 0.452 60 V N -1.030 118.787 119.914 -0.163 0.000 3.250 60 V HA 0.022 4.142 4.120 0.000 0.000 0.240 60 V C 1.992 177.838 176.094 -0.413 0.000 1.275 60 V CA 0.262 62.343 62.300 -0.365 0.000 1.206 60 V CB 0.214 31.650 31.823 -0.645 0.000 0.976 60 V HN 0.212 nan 8.190 nan 0.000 0.467 61 M N 1.404 120.782 119.600 -0.369 0.000 2.208 61 M HA -0.323 4.157 4.480 0.000 0.000 0.248 61 M C 2.095 178.374 176.300 -0.035 0.000 1.097 61 M CA 2.622 57.827 55.300 -0.158 0.000 1.057 61 M CB -0.913 31.673 32.600 -0.023 0.000 1.357 61 M HN 0.693 nan 8.290 nan 0.000 0.398 62 H N -0.161 118.836 119.070 -0.121 0.000 2.403 62 H HA 0.017 4.573 4.556 0.000 0.000 0.298 62 H C 1.985 177.262 175.328 -0.085 0.000 1.059 62 H CA 0.841 56.845 56.048 -0.074 0.000 1.363 62 H CB -0.746 28.981 29.762 -0.058 0.000 1.410 62 H HN 0.263 nan 8.280 nan 0.000 0.528 63 I N 2.457 122.585 120.570 -0.735 0.000 2.151 63 I HA -0.259 3.911 4.170 0.000 0.000 0.236 63 I C -0.266 175.634 176.117 -0.362 0.000 1.000 63 I CA 1.625 62.601 61.300 -0.540 0.000 1.285 63 I CB -2.410 35.270 38.000 -0.535 0.000 0.994 63 I HN 0.231 nan 8.210 nan 0.000 0.396 64 P HA -0.250 nan 4.420 nan 0.000 0.214 64 P C 1.768 179.075 177.300 0.013 0.000 1.164 64 P CA 2.197 65.040 63.100 -0.428 0.000 0.942 64 P CB -0.127 31.472 31.700 -0.167 0.000 0.791 65 E N -1.246 118.982 120.200 0.046 0.000 2.204 65 E HA -0.173 4.177 4.350 0.000 0.000 0.194 65 E C 1.842 178.496 176.600 0.091 0.000 0.989 65 E CA 0.396 56.855 56.400 0.099 0.000 0.824 65 E CB -0.464 29.285 29.700 0.082 0.000 0.756 65 E HN -0.018 nan 8.360 nan 0.000 0.477 66 L N 1.138 122.395 121.223 0.057 0.000 1.948 66 L HA -0.126 4.214 4.340 0.000 0.000 0.212 66 L C 2.397 179.319 176.870 0.085 0.000 1.074 66 L CA 2.448 57.326 54.840 0.064 0.000 0.753 66 L CB -1.042 41.045 42.059 0.047 0.000 0.888 66 L HN 0.142 nan 8.230 nan 0.000 0.432 67 A N -0.704 122.176 122.820 0.100 0.000 1.927 67 A HA -0.315 4.005 4.320 0.000 0.000 0.220 67 A C 2.047 179.742 177.584 0.185 0.000 1.185 67 A CA 2.258 54.402 52.037 0.177 0.000 0.639 67 A CB -1.178 18.032 19.000 0.350 0.000 0.820 67 A HN 0.676 nan 8.150 nan 0.000 0.451 68 D N -0.115 120.432 120.400 0.245 0.000 2.116 68 D HA -0.184 4.456 4.640 0.000 0.000 0.193 68 D C 1.775 178.128 176.300 0.088 0.000 0.998 68 D CA 1.733 55.832 54.000 0.165 0.000 0.836 68 D CB -0.454 40.461 40.800 0.191 0.000 0.951 68 D HN 0.898 nan 8.370 nan 0.000 0.449 69 E N 0.011 120.261 120.200 0.083 0.000 2.512 69 E HA -0.030 4.320 4.350 0.000 0.000 0.195 69 E C 0.913 177.541 176.600 0.046 0.000 1.083 69 E CA 0.390 56.823 56.400 0.056 0.000 0.873 69 E CB 0.181 29.912 29.700 0.053 0.000 0.897 69 E HN -0.009 nan 8.360 nan 0.000 0.514 70 K N -0.232 120.199 120.400 0.052 0.000 2.447 70 K HA 0.154 4.474 4.320 0.000 0.000 0.205 70 K C 1.035 177.652 176.600 0.029 0.000 1.059 70 K CA 0.408 56.720 56.287 0.041 0.000 1.065 70 K CB 1.323 33.852 32.500 0.049 0.000 0.885 70 K HN 0.305 nan 8.250 nan 0.000 0.545 71 G N 1.345 110.157 108.800 0.021 0.000 2.353 71 G HA2 -0.305 3.655 3.960 0.000 0.000 0.258 71 G HA3 -0.305 3.655 3.960 0.000 0.000 0.258 71 G C 0.414 175.305 174.900 -0.015 0.000 1.013 71 G CA 0.558 45.656 45.100 -0.004 0.000 0.622 71 G HN 0.140 nan 8.290 nan 0.000 0.535 72 V N 3.166 123.089 119.914 0.016 0.000 2.557 72 V HA 0.303 4.423 4.120 0.000 0.000 0.301 72 V C -1.240 174.847 176.094 -0.012 0.000 1.026 72 V CA -0.110 62.201 62.300 0.020 0.000 1.137 72 V CB 0.934 32.795 31.823 0.063 0.000 0.917 72 V HN 0.245 nan 8.190 nan 0.000 0.484 73 P HA 0.563 nan 4.420 nan 0.000 0.284 73 P C -1.044 176.169 177.300 -0.144 0.000 1.258 73 P CA -0.316 62.648 63.100 -0.226 0.000 0.824 73 P CB 0.827 32.403 31.700 -0.207 0.000 1.038 74 F N 0.549 120.398 119.950 -0.168 0.000 2.626 74 F HA 0.780 5.307 4.527 0.000 0.000 0.311 74 F C -1.528 174.095 175.800 -0.294 0.000 1.088 74 F CA -1.519 56.339 58.000 -0.237 0.000 0.949 74 F CB 1.111 39.986 39.000 -0.208 0.000 1.322 74 F HN 0.182 nan 8.300 nan 0.000 0.461 75 I N 1.948 122.470 120.570 -0.081 0.000 2.686 75 I HA 0.554 4.724 4.170 0.000 0.000 0.295 75 I C -1.711 174.375 176.117 -0.051 0.000 1.114 75 I CA -0.956 60.279 61.300 -0.107 0.000 1.038 75 I CB 2.022 39.859 38.000 -0.272 0.000 1.238 75 I HN 0.676 nan 8.210 nan 0.000 0.420 76 F N 5.948 126.042 119.950 0.241 0.000 2.394 76 F HA 0.495 5.022 4.527 0.000 0.000 0.340 76 F C -0.130 175.752 175.800 0.136 0.000 1.105 76 F CA -0.762 57.323 58.000 0.142 0.000 1.124 76 F CB 1.717 40.737 39.000 0.033 0.000 1.145 76 F HN 0.032 nan 8.300 nan 0.000 0.505 77 V N 4.083 124.216 119.914 0.366 0.000 2.444 77 V HA 0.155 4.275 4.120 0.000 0.000 0.294 77 V C 0.520 176.719 176.094 0.175 0.000 1.022 77 V CA -0.830 61.625 62.300 0.258 0.000 0.850 77 V CB 1.309 33.299 31.823 0.278 0.000 0.992 77 V HN 0.718 nan 8.190 nan 0.000 0.426 78 E N 2.261 122.535 120.200 0.123 0.000 2.019 78 E HA -0.176 4.174 4.350 0.000 0.000 0.208 78 E C 0.625 177.264 176.600 0.064 0.000 1.030 78 E CA 1.289 57.728 56.400 0.066 0.000 0.856 78 E CB -0.091 29.640 29.700 0.052 0.000 0.781 78 E HN 0.665 nan 8.360 nan 0.000 0.471 79 Q N 1.316 121.159 119.800 0.071 0.000 2.295 79 Q HA 0.042 4.382 4.340 0.000 0.000 0.259 79 Q C 1.121 177.166 176.000 0.075 0.000 0.976 79 Q CA 0.069 55.909 55.803 0.062 0.000 0.923 79 Q CB 1.492 30.262 28.738 0.053 0.000 1.185 79 Q HN 0.346 nan 8.270 nan 0.000 0.410 80 Q N 3.052 122.891 119.800 0.066 0.000 2.119 80 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 80 Q C 0.322 176.357 176.000 0.058 0.000 0.972 80 Q CA 1.428 57.271 55.803 0.067 0.000 0.847 80 Q CB 0.444 29.215 28.738 0.056 0.000 0.903 80 Q HN 0.592 nan 8.270 nan 0.000 0.433 81 D N 0.189 120.619 120.400 0.050 0.000 2.234 81 D HA -0.093 4.547 4.640 0.000 0.000 0.205 81 D C 1.105 177.446 176.300 0.069 0.000 0.962 81 D CA 0.754 54.783 54.000 0.049 0.000 0.855 81 D CB 0.074 40.894 40.800 0.032 0.000 0.951 81 D HN 0.291 nan 8.370 nan 0.000 0.500 82 D N 0.742 121.183 120.400 0.070 0.000 2.092 82 D HA -0.144 4.496 4.640 0.000 0.000 0.193 82 D C 2.003 178.349 176.300 0.077 0.000 0.994 82 D CA 0.452 54.503 54.000 0.085 0.000 0.828 82 D CB -0.264 40.585 40.800 0.082 0.000 0.963 82 D HN 0.090 nan 8.370 nan 0.000 0.450 83 L N 0.064 121.325 121.223 0.064 0.000 2.265 83 L HA 0.034 4.374 4.340 0.000 0.000 0.215 83 L C 1.887 178.746 176.870 -0.018 0.000 1.117 83 L CA 1.752 56.604 54.840 0.020 0.000 0.782 83 L CB -0.623 41.478 42.059 0.070 0.000 0.914 83 L HN 0.072 nan 8.230 nan 0.000 0.441 84 G N -1.985 106.830 108.800 0.025 0.000 2.408 84 G HA2 -0.280 3.680 3.960 0.000 0.000 0.213 84 G HA3 -0.280 3.680 3.960 0.000 0.000 0.213 84 G C 1.484 176.399 174.900 0.026 0.000 1.177 84 G CA 0.677 45.788 45.100 0.020 0.000 0.802 84 G HN 0.572 nan 8.290 nan 0.000 0.533 85 H N 1.198 120.254 119.070 -0.024 0.000 2.389 85 H HA 0.188 4.744 4.556 0.000 0.000 0.299 85 H C 2.576 177.881 175.328 -0.039 0.000 1.081 85 H CA 1.500 57.533 56.048 -0.024 0.000 1.345 85 H CB -0.170 29.584 29.762 -0.012 0.000 1.393 85 H HN 0.271 nan 8.280 nan 0.000 0.520 86 A N 0.357 123.113 122.820 -0.107 0.000 2.019 86 A HA 0.013 4.333 4.320 0.000 0.000 0.219 86 A C 2.404 179.853 177.584 -0.225 0.000 1.164 86 A CA 1.353 53.283 52.037 -0.179 0.000 0.644 86 A CB -0.944 17.980 19.000 -0.127 0.000 0.805 86 A HN 0.560 nan 8.150 nan 0.000 0.449 87 A N -1.660 121.045 122.820 -0.192 0.000 2.208 87 A HA 0.418 4.738 4.320 0.000 0.000 0.209 87 A C 1.615 179.111 177.584 -0.147 0.000 1.161 87 A CA 1.107 53.040 52.037 -0.173 0.000 0.782 87 A CB -0.838 18.081 19.000 -0.134 0.000 0.816 87 A HN 1.902 nan 8.150 nan 0.000 0.477 88 G N -0.976 107.710 108.800 -0.189 0.000 2.248 88 G HA2 -0.159 3.801 3.960 0.000 0.000 0.252 88 G HA3 -0.159 3.801 3.960 0.000 0.000 0.252 88 G C -0.198 174.654 174.900 -0.080 0.000 1.085 88 G CA 0.306 45.305 45.100 -0.167 0.000 0.845 88 G HN 0.419 nan 8.290 nan 0.000 0.494 89 L N -1.321 119.876 121.223 -0.043 0.000 2.286 89 L HA 0.633 4.973 4.340 0.000 0.000 0.265 89 L C 1.306 178.217 176.870 0.069 0.000 1.012 89 L CA -0.767 54.078 54.840 0.009 0.000 0.818 89 L CB 1.828 43.890 42.059 0.005 0.000 1.337 89 L HN 0.255 nan 8.230 nan 0.000 0.438 90 E N -0.203 120.030 120.200 0.055 0.000 2.481 90 E HA 0.140 4.490 4.350 0.000 0.000 0.198 90 E C -0.255 176.372 176.600 0.045 0.000 1.027 90 E CA 0.086 56.524 56.400 0.063 0.000 0.900 90 E CB 0.738 30.462 29.700 0.040 0.000 0.993 90 E HN 0.409 nan 8.360 nan 0.000 0.482 91 V N -1.015 118.923 119.914 0.039 0.000 3.624 91 V HA 0.623 4.743 4.120 0.000 0.000 0.297 91 V C 0.768 176.883 176.094 0.035 0.000 1.319 91 V CA -0.534 61.783 62.300 0.029 0.000 0.990 91 V CB 1.177 33.011 31.823 0.019 0.000 1.247 91 V HN 0.172 nan 8.190 nan 0.000 0.476 92 G N -0.532 108.285 108.800 0.028 0.000 2.667 92 G HA2 0.616 4.576 3.960 0.000 0.000 0.310 92 G HA3 0.616 4.576 3.960 0.000 0.000 0.310 92 G C -1.063 173.852 174.900 0.025 0.000 1.259 92 G CA -0.295 44.824 45.100 0.031 0.000 1.019 92 G HN 0.722 nan 8.290 nan 0.000 0.496 93 S N -1.820 113.897 115.700 0.028 0.000 2.566 93 S HA 0.526 4.996 4.470 0.000 0.000 0.273 93 S C 0.834 175.458 174.600 0.040 0.000 1.157 93 S CA 0.393 58.608 58.200 0.025 0.000 0.938 93 S CB 1.397 64.604 63.200 0.011 0.000 1.087 93 S HN 1.321 nan 8.310 nan 0.000 0.474 94 A N 3.445 126.287 122.820 0.036 0.000 1.930 94 A HA 0.637 4.957 4.320 0.000 0.000 0.217 94 A C 1.000 178.620 177.584 0.060 0.000 1.175 94 A CA 1.164 53.227 52.037 0.043 0.000 0.627 94 A CB -0.376 18.634 19.000 0.018 0.000 0.815 94 A HN 1.708 nan 8.150 nan 0.000 0.443 95 A N -1.864 120.986 122.820 0.050 0.000 2.513 95 A HA 0.683 5.003 4.320 0.000 0.000 0.296 95 A C -0.513 177.109 177.584 0.063 0.000 1.052 95 A CA 0.160 52.240 52.037 0.070 0.000 0.714 95 A CB 0.565 19.577 19.000 0.020 0.000 1.279 95 A HN 1.521 nan 8.150 nan 0.000 0.397 96 A N 0.801 123.681 122.820 0.100 0.000 2.423 96 A HA 1.020 5.340 4.320 0.000 0.000 0.304 96 A C -0.176 177.500 177.584 0.154 0.000 1.104 96 A CA -0.134 51.936 52.037 0.056 0.000 0.757 96 A CB 1.610 20.573 19.000 -0.062 0.000 1.313 96 A HN 2.551 nan 8.150 nan 0.000 0.423 97 A N 0.363 123.250 122.820 0.111 0.000 2.374 97 A HA 0.612 4.932 4.320 0.000 0.000 0.305 97 A C -0.923 176.735 177.584 0.124 0.000 1.053 97 A CA -0.421 51.714 52.037 0.164 0.000 0.726 97 A CB 1.282 20.346 19.000 0.106 0.000 1.229 97 A HN 1.224 nan 8.150 nan 0.000 0.431 98 V N 2.740 122.766 119.914 0.186 0.000 2.313 98 V HA 0.192 4.312 4.120 0.000 0.000 0.252 98 V C 1.026 177.170 176.094 0.083 0.000 1.112 98 V CA 0.233 62.609 62.300 0.126 0.000 0.984 98 V CB 0.398 32.337 31.823 0.193 0.000 1.157 98 V HN 0.893 nan 8.190 nan 0.000 0.493 99 T N 4.205 118.790 114.554 0.052 0.000 2.855 99 T HA 0.231 4.581 4.350 0.000 0.000 0.290 99 T C -0.231 174.487 174.700 0.029 0.000 0.941 99 T CA -0.083 62.039 62.100 0.038 0.000 1.030 99 T CB -1.033 67.852 68.868 0.028 0.000 0.935 99 T HN 0.908 nan 8.240 nan 0.000 0.564 100 D N 2.667 123.085 120.400 0.030 0.000 4.465 100 D HA -0.068 4.572 4.640 0.000 0.000 0.244 100 D C 0.592 176.905 176.300 0.023 0.000 1.062 100 D CA 0.762 54.775 54.000 0.022 0.000 1.227 100 D CB -0.989 39.820 40.800 0.015 0.000 0.829 100 D HN 0.860 nan 8.370 nan 0.000 0.402 101 A N 1.810 124.647 122.820 0.028 0.000 2.208 101 A HA 0.574 4.894 4.320 0.000 0.000 0.334 101 A C 1.185 178.779 177.584 0.017 0.000 1.292 101 A CA 0.730 52.783 52.037 0.028 0.000 0.991 101 A CB 0.087 19.105 19.000 0.031 0.000 1.129 101 A HN 1.400 nan 8.150 nan 0.000 0.525 102 G N -4.563 104.246 108.800 0.015 0.000 2.289 102 G HA2 0.606 4.566 3.960 0.000 0.000 0.315 102 G HA3 0.606 4.566 3.960 0.000 0.000 0.315 102 G C 0.213 175.118 174.900 0.008 0.000 1.587 102 G CA 0.723 45.828 45.100 0.008 0.000 0.949 102 G HN 2.351 nan 8.290 nan 0.000 0.626 103 A N -0.226 122.598 122.820 0.007 0.000 2.765 103 A HA 0.107 4.427 4.320 0.000 0.000 0.286 103 A C 1.664 179.254 177.584 0.010 0.000 1.457 103 A CA 2.900 54.941 52.037 0.006 0.000 0.899 103 A CB -1.253 17.749 19.000 0.004 0.000 0.983 103 A HN 2.667 nan 8.150 nan 0.000 0.584 104 A N -2.611 120.217 122.820 0.013 0.000 2.710 104 A HA 0.699 5.019 4.320 0.000 0.000 0.212 104 A C 1.815 179.410 177.584 0.018 0.000 1.358 104 A CA 1.239 53.288 52.037 0.019 0.000 1.048 104 A CB -0.795 18.222 19.000 0.029 0.000 1.345 104 A HN 2.041 nan 8.150 nan 0.000 0.583 105 A N 0.135 122.963 122.820 0.014 0.000 2.214 105 A HA -0.119 4.201 4.320 0.000 0.000 0.221 105 A C 1.951 179.537 177.584 0.004 0.000 1.167 105 A CA 2.593 54.636 52.037 0.010 0.000 0.670 105 A CB -0.772 18.233 19.000 0.007 0.000 0.797 105 A HN 0.412 nan 8.150 nan 0.000 0.477 106 T N -1.289 113.268 114.554 0.004 0.000 2.904 106 T HA 0.006 4.356 4.350 0.000 0.000 0.243 106 T C 1.898 176.598 174.700 -0.001 0.000 1.024 106 T CA 1.091 63.191 62.100 -0.001 0.000 1.158 106 T CB -0.380 68.488 68.868 -0.000 0.000 0.867 106 T HN 0.168 nan 8.240 nan 0.000 0.429 107 V N 2.760 122.678 119.914 0.006 0.000 2.332 107 V HA -0.127 3.993 4.120 0.000 0.000 0.248 107 V C 2.477 178.574 176.094 0.006 0.000 1.055 107 V CA 1.458 63.762 62.300 0.008 0.000 1.038 107 V CB -0.958 30.876 31.823 0.018 0.000 0.651 107 V HN 0.332 nan 8.190 nan 0.000 0.450 108 L N 0.892 122.124 121.223 0.015 0.000 1.994 108 L HA -0.184 4.156 4.340 0.000 0.000 0.208 108 L C 2.443 179.303 176.870 -0.016 0.000 1.071 108 L CA 2.557 57.405 54.840 0.014 0.000 0.745 108 L CB -1.089 40.990 42.059 0.034 0.000 0.892 108 L HN 0.471 nan 8.230 nan 0.000 0.431 109 E N -0.420 119.771 120.200 -0.016 0.000 2.097 109 E HA -0.296 4.054 4.350 0.000 0.000 0.196 109 E C 1.958 178.532 176.600 -0.043 0.000 1.000 109 E CA 1.889 58.271 56.400 -0.030 0.000 0.804 109 E CB -0.172 29.515 29.700 -0.022 0.000 0.740 109 E HN 0.760 nan 8.360 nan 0.000 0.454 110 E N 0.244 120.423 120.200 -0.034 0.000 2.106 110 E HA -0.147 4.203 4.350 0.000 0.000 0.192 110 E C 2.251 178.817 176.600 -0.056 0.000 0.984 110 E CA 0.938 57.313 56.400 -0.041 0.000 0.806 110 E CB -0.058 29.626 29.700 -0.027 0.000 0.750 110 E HN 0.399 nan 8.360 nan 0.000 0.458 111 I N 1.434 121.972 120.570 -0.053 0.000 2.127 111 I HA -0.307 3.863 4.170 0.000 0.000 0.241 111 I C 2.643 178.689 176.117 -0.119 0.000 1.075 111 I CA 1.082 62.337 61.300 -0.074 0.000 1.334 111 I CB -0.464 37.497 38.000 -0.065 0.000 1.040 111 I HN 0.093 nan 8.210 nan 0.000 0.405 112 A N 0.602 123.348 122.820 -0.123 0.000 1.958 112 A HA -0.288 4.032 4.320 0.000 0.000 0.221 112 A C 1.929 179.415 177.584 -0.162 0.000 1.178 112 A CA 2.359 54.300 52.037 -0.159 0.000 0.642 112 A CB -0.701 18.223 19.000 -0.127 0.000 0.816 112 A HN 0.458 nan 8.150 nan 0.000 0.453 113 D N -0.412 119.915 120.400 -0.121 0.000 2.123 113 D HA -0.099 4.541 4.640 0.000 0.000 0.200 113 D C 1.830 178.054 176.300 -0.126 0.000 0.976 113 D CA 1.304 55.236 54.000 -0.113 0.000 0.831 113 D CB -0.325 40.427 40.800 -0.080 0.000 0.974 113 D HN 0.508 nan 8.370 nan 0.000 0.469 114 K N 0.607 120.937 120.400 -0.116 0.000 2.209 114 K HA -0.066 4.254 4.320 0.000 0.000 0.204 114 K C 2.114 178.612 176.600 -0.169 0.000 1.048 114 K CA 0.481 56.699 56.287 -0.115 0.000 0.940 114 K CB 0.200 32.649 32.500 -0.085 0.000 0.729 114 K HN 0.029 nan 8.250 nan 0.000 0.451 115 V N 1.269 121.045 119.914 -0.230 0.000 2.446 115 V HA -0.126 3.994 4.120 0.000 0.000 0.244 115 V C 2.065 177.918 176.094 -0.402 0.000 1.039 115 V CA 1.300 63.379 62.300 -0.368 0.000 1.045 115 V CB -0.238 31.331 31.823 -0.423 0.000 0.681 115 V HN 0.221 nan 8.190 nan 0.000 0.459 116 E N 0.592 120.609 120.200 -0.305 0.000 2.118 116 E HA -0.256 4.094 4.350 0.000 0.000 0.195 116 E C 2.118 178.597 176.600 -0.202 0.000 0.992 116 E CA 1.555 57.803 56.400 -0.254 0.000 0.804 116 E CB -0.074 29.513 29.700 -0.188 0.000 0.741 116 E HN 0.722 nan 8.360 nan 0.000 0.458 117 E N 0.240 120.335 120.200 -0.174 0.000 2.170 117 E HA -0.075 4.275 4.350 0.000 0.000 0.191 117 E C 1.825 178.341 176.600 -0.140 0.000 0.981 117 E CA -0.012 56.312 56.400 -0.128 0.000 0.830 117 E CB -0.011 29.630 29.700 -0.098 0.000 0.775 117 E HN 0.008 nan 8.360 nan 0.000 0.470 118 L N 1.108 122.213 121.223 -0.197 0.000 2.633 118 L HA -0.043 4.297 4.340 0.000 0.000 0.235 118 L C 0.796 177.525 176.870 -0.235 0.000 1.163 118 L CA 0.875 55.592 54.840 -0.205 0.000 0.859 118 L CB -0.718 41.173 42.059 -0.281 0.000 0.973 118 L HN 0.094 nan 8.230 nan 0.000 0.451 119 R N 0.000 120.362 120.500 -0.230 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 119 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535