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 1zia_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HYGMGMVGVV QVGDAPANLE DATA SEQUENCE AVKGAKNPKK AQERLDAALA ALGN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.524 177.584 -0.100 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 D N 0.768 121.015 120.400 -0.255 0.000 2.362 2 D HA 0.779 5.420 4.640 0.002 0.000 0.247 2 D C -1.058 175.008 176.300 -0.390 0.000 1.050 2 D CA 0.366 54.260 54.000 -0.176 0.000 0.839 2 D CB 1.405 42.130 40.800 -0.126 0.000 1.283 2 D HN 0.273 nan 8.370 nan 0.000 0.477 3 F N 0.208 120.115 119.950 -0.072 0.000 2.611 3 F HA 0.413 4.941 4.527 0.002 0.000 0.324 3 F C 0.527 176.245 175.800 -0.135 0.000 1.061 3 F CA -0.840 57.109 58.000 -0.085 0.000 0.954 3 F CB 1.866 40.811 39.000 -0.092 0.000 1.301 3 F HN 0.016 nan 8.300 nan 0.000 0.482 4 E N 0.501 120.741 120.200 0.067 0.000 2.266 4 E HA 0.675 5.026 4.350 0.002 0.000 0.268 4 E C -1.664 174.873 176.600 -0.104 0.000 0.879 4 E CA -0.865 55.481 56.400 -0.090 0.000 0.762 4 E CB 3.026 32.673 29.700 -0.088 0.000 1.199 4 E HN 0.244 nan 8.360 nan 0.000 0.422 5 V N 3.297 123.067 119.914 -0.239 0.000 2.531 5 V HA 0.233 4.354 4.120 0.002 0.000 0.301 5 V C -0.584 175.497 176.094 -0.022 0.000 1.034 5 V CA -0.796 61.460 62.300 -0.074 0.000 0.865 5 V CB 1.490 33.249 31.823 -0.107 0.000 0.995 5 V HN 0.662 nan 8.190 nan 0.000 0.424 6 H N 5.163 124.320 119.070 0.144 0.000 2.487 6 H HA 0.519 5.076 4.556 0.001 0.000 0.333 6 H C -0.528 174.852 175.328 0.086 0.000 1.114 6 H CA -0.369 55.748 56.048 0.115 0.000 1.310 6 H CB 1.778 31.577 29.762 0.062 0.000 1.462 6 H HN 0.462 nan 8.280 nan 0.000 0.516 7 M N 4.562 124.221 119.600 0.098 0.000 2.066 7 M HA 0.249 4.730 4.480 0.002 0.000 0.340 7 M C -1.037 175.110 176.300 -0.254 0.000 1.053 7 M CA -0.580 54.587 55.300 -0.222 0.000 0.983 7 M CB 1.033 33.520 32.600 -0.189 0.000 1.520 7 M HN 0.127 nan 8.290 nan 0.000 0.428 8 L N 2.435 123.452 121.223 -0.342 0.000 2.354 8 L HA 0.440 4.781 4.340 0.002 0.000 0.264 8 L C 0.799 177.560 176.870 -0.183 0.000 1.008 8 L CA -0.246 54.491 54.840 -0.171 0.000 0.819 8 L CB 1.651 43.669 42.059 -0.069 0.000 1.339 8 L HN 0.692 nan 8.230 nan 0.000 0.420 9 N N 0.803 119.507 118.700 0.006 0.000 2.270 9 N HA -0.062 4.679 4.740 0.002 0.000 0.181 9 N C -0.264 175.222 175.510 -0.040 0.000 1.016 9 N CA 0.824 53.884 53.050 0.018 0.000 0.870 9 N CB 0.388 38.903 38.487 0.046 0.000 0.979 9 N HN 0.490 nan 8.380 nan 0.000 0.431 10 K N -0.494 119.887 120.400 -0.032 0.000 2.543 10 K HA 0.595 4.916 4.320 0.002 0.000 0.255 10 K C -0.956 175.631 176.600 -0.023 0.000 0.934 10 K CA -0.987 55.282 56.287 -0.029 0.000 0.810 10 K CB 2.311 34.800 32.500 -0.019 0.000 1.315 10 K HN -0.060 nan 8.250 nan 0.000 0.433 11 G N 1.184 109.974 108.800 -0.018 0.000 2.870 11 G HA2 0.227 4.188 3.960 0.002 0.000 0.299 11 G HA3 0.227 4.188 3.960 0.002 0.000 0.299 11 G C 0.064 174.963 174.900 -0.001 0.000 1.324 11 G CA -0.489 44.605 45.100 -0.009 0.000 0.808 11 G HN 0.691 nan 8.290 nan 0.000 0.535 12 K N -0.741 119.662 120.400 0.004 0.000 2.063 12 K HA -0.122 4.199 4.320 0.002 0.000 0.208 12 K C 1.165 177.772 176.600 0.011 0.000 1.048 12 K CA 2.247 58.538 56.287 0.008 0.000 0.928 12 K CB -0.136 32.370 32.500 0.010 0.000 0.713 12 K HN 0.262 nan 8.250 nan 0.000 0.442 13 D N 0.239 120.649 120.400 0.017 0.000 2.324 13 D HA 0.145 4.787 4.640 0.002 0.000 0.235 13 D C 0.345 176.654 176.300 0.014 0.000 1.095 13 D CA 0.990 55.002 54.000 0.020 0.000 0.871 13 D CB 0.376 41.197 40.800 0.034 0.000 0.906 13 D HN 0.574 nan 8.370 nan 0.000 0.522 14 G N -0.611 108.192 108.800 0.005 0.000 2.396 14 G HA2 0.163 4.124 3.960 0.002 0.000 0.254 14 G HA3 0.163 4.124 3.960 0.002 0.000 0.254 14 G C -0.407 174.486 174.900 -0.011 0.000 1.248 14 G CA -0.386 44.714 45.100 -0.001 0.000 1.033 14 G HN 0.457 nan 8.290 nan 0.000 0.502 15 A N -0.640 122.170 122.820 -0.017 0.000 2.340 15 A HA 0.715 5.036 4.320 0.002 0.000 0.268 15 A C 1.066 178.618 177.584 -0.054 0.000 1.100 15 A CA 0.886 52.901 52.037 -0.037 0.000 0.803 15 A CB 0.047 19.026 19.000 -0.035 0.000 1.043 15 A HN 2.110 nan 8.150 nan 0.000 0.488 16 M N -0.232 119.308 119.600 -0.100 0.000 3.616 16 M HA -0.140 4.341 4.480 0.002 0.000 0.163 16 M C -0.231 175.996 176.300 -0.122 0.000 1.444 16 M CA 0.687 55.894 55.300 -0.155 0.000 0.961 16 M CB -3.061 29.440 32.600 -0.164 0.000 1.306 16 M HN 1.348 nan 8.290 nan 0.000 0.505 17 V N -1.193 118.616 119.914 -0.174 0.000 3.001 17 V HA 0.883 5.004 4.120 0.002 0.000 0.314 17 V C -0.333 175.638 176.094 -0.206 0.000 1.099 17 V CA -1.163 61.082 62.300 -0.093 0.000 0.989 17 V CB 2.786 34.606 31.823 -0.005 0.000 1.040 17 V HN 0.298 nan 8.190 nan 0.000 0.434 18 F N 0.618 120.590 119.950 0.037 0.000 2.421 18 F HA 0.643 5.171 4.527 0.001 0.000 0.337 18 F C 0.621 176.472 175.800 0.084 0.000 1.105 18 F CA -0.126 57.926 58.000 0.086 0.000 1.049 18 F CB 1.623 40.713 39.000 0.150 0.000 1.139 18 F HN 0.595 nan 8.300 nan 0.000 0.479 19 E N 4.957 125.319 120.200 0.271 0.000 2.216 19 E HA 0.288 4.639 4.350 0.002 0.000 0.260 19 E C -2.530 174.194 176.600 0.207 0.000 0.880 19 E CA -2.107 54.407 56.400 0.191 0.000 0.765 19 E CB 2.087 31.861 29.700 0.123 0.000 1.174 19 E HN 0.210 nan 8.360 nan 0.000 0.417 20 P HA 0.127 nan 4.420 nan 0.000 0.276 20 P C -0.238 177.145 177.300 0.140 0.000 1.244 20 P CA -0.193 62.979 63.100 0.119 0.000 0.801 20 P CB 1.355 33.098 31.700 0.071 0.000 1.006 21 A N 1.051 123.943 122.820 0.120 0.000 2.238 21 A HA 0.221 4.543 4.320 0.002 0.000 0.210 21 A C 0.484 178.099 177.584 0.052 0.000 1.179 21 A CA 0.542 52.654 52.037 0.126 0.000 0.827 21 A CB -0.269 18.810 19.000 0.131 0.000 0.856 21 A HN 0.499 nan 8.150 nan 0.000 0.488 22 S N -0.521 115.192 115.700 0.022 0.000 2.614 22 S HA 0.660 5.131 4.470 0.002 0.000 0.288 22 S C -1.265 173.303 174.600 -0.053 0.000 1.137 22 S CA -0.426 57.764 58.200 -0.017 0.000 0.992 22 S CB 1.624 64.820 63.200 -0.008 0.000 1.026 22 S HN 0.384 nan 8.310 nan 0.000 0.486 23 L N 2.489 123.645 121.223 -0.113 0.000 2.482 23 L HA 0.617 4.958 4.340 0.002 0.000 0.263 23 L C -1.282 175.433 176.870 -0.258 0.000 0.957 23 L CA -0.330 54.392 54.840 -0.197 0.000 0.836 23 L CB 1.913 43.809 42.059 -0.272 0.000 1.324 23 L HN 0.655 nan 8.230 nan 0.000 0.406 24 K N 4.156 124.389 120.400 -0.278 0.000 2.274 24 K HA 0.793 5.114 4.320 0.002 0.000 0.262 24 K C -1.189 175.174 176.600 -0.395 0.000 0.961 24 K CA -0.627 55.504 56.287 -0.259 0.000 0.833 24 K CB 1.577 33.994 32.500 -0.139 0.000 1.102 24 K HN 0.586 nan 8.250 nan 0.000 0.436 25 V N -0.006 119.675 119.914 -0.388 0.000 3.155 25 V HA 0.899 5.020 4.120 0.002 0.000 0.313 25 V C -0.671 175.357 176.094 -0.111 0.000 1.162 25 V CA -1.035 61.048 62.300 -0.362 0.000 1.048 25 V CB 1.414 32.968 31.823 -0.448 0.000 1.092 25 V HN 0.835 nan 8.190 nan 0.000 0.447 26 A N 0.968 123.798 122.820 0.017 0.000 2.282 26 A HA 0.914 5.236 4.320 0.002 0.000 0.319 26 A C -2.709 174.906 177.584 0.053 0.000 1.121 26 A CA -2.095 49.965 52.037 0.038 0.000 0.836 26 A CB 0.389 19.432 19.000 0.071 0.000 1.146 26 A HN 0.807 nan 8.150 nan 0.000 0.494 27 P HA 0.244 nan 4.420 nan 0.000 0.261 27 P C 0.972 178.320 177.300 0.082 0.000 1.183 27 P CA 2.133 65.281 63.100 0.080 0.000 0.761 27 P CB 0.592 32.334 31.700 0.069 0.000 0.785 28 G N 2.170 111.029 108.800 0.098 0.000 2.234 28 G HA2 -0.194 3.767 3.960 0.002 0.000 0.235 28 G HA3 -0.194 3.767 3.960 0.002 0.000 0.235 28 G C 0.136 175.086 174.900 0.085 0.000 0.997 28 G CA -0.283 44.862 45.100 0.074 0.000 0.623 28 G HN 0.477 nan 8.290 nan 0.000 0.514 29 D N 0.977 121.452 120.400 0.126 0.000 2.361 29 D HA 0.538 5.180 4.640 0.002 0.000 0.239 29 D C 0.532 176.941 176.300 0.181 0.000 1.200 29 D CA 0.786 54.887 54.000 0.169 0.000 0.915 29 D CB 0.849 41.812 40.800 0.273 0.000 1.170 29 D HN 0.107 nan 8.370 nan 0.000 0.444 30 T N 0.302 114.953 114.554 0.162 0.000 2.856 30 T HA 0.534 4.885 4.350 0.002 0.000 0.283 30 T C -0.521 174.269 174.700 0.150 0.000 1.008 30 T CA -0.617 61.537 62.100 0.089 0.000 0.997 30 T CB 1.445 70.311 68.868 -0.003 0.000 0.992 30 T HN -0.022 nan 8.240 nan 0.000 0.454 31 V N 2.869 122.836 119.914 0.088 0.000 2.531 31 V HA 0.477 4.598 4.120 0.002 0.000 0.301 31 V C -0.058 175.934 176.094 -0.169 0.000 1.034 31 V CA -0.802 61.489 62.300 -0.014 0.000 0.865 31 V CB 2.169 33.968 31.823 -0.041 0.000 0.995 31 V HN 0.967 nan 8.190 nan 0.000 0.424 32 T N 5.306 119.741 114.554 -0.199 0.000 2.767 32 T HA 0.598 4.949 4.350 0.002 0.000 0.284 32 T C -0.610 173.954 174.700 -0.226 0.000 0.973 32 T CA -0.027 61.993 62.100 -0.134 0.000 0.996 32 T CB 0.457 69.273 68.868 -0.086 0.000 0.927 32 T HN 0.302 nan 8.240 nan 0.000 0.456 33 F N 3.199 123.203 119.950 0.090 0.000 2.391 33 F HA 0.490 5.018 4.527 0.001 0.000 0.359 33 F C 0.407 176.266 175.800 0.099 0.000 1.122 33 F CA -0.885 57.206 58.000 0.152 0.000 1.120 33 F CB 0.509 39.680 39.000 0.285 0.000 1.142 33 F HN 0.344 nan 8.300 nan 0.000 0.483 34 I N 6.342 126.986 120.570 0.125 0.000 2.354 34 I HA 0.270 4.441 4.170 0.002 0.000 0.292 34 I C -2.023 174.166 176.117 0.121 0.000 0.989 34 I CA -2.129 59.200 61.300 0.049 0.000 1.188 34 I CB 1.930 39.819 38.000 -0.185 0.000 1.342 34 I HN 0.326 nan 8.210 nan 0.000 0.457 35 P HA 0.102 nan 4.420 nan 0.000 0.231 35 P C 0.453 177.847 177.300 0.157 0.000 1.811 35 P CA -0.165 63.034 63.100 0.165 0.000 1.051 35 P CB 0.311 32.100 31.700 0.147 0.000 1.951 36 T N -0.422 114.239 114.554 0.179 0.000 2.746 36 T HA -0.055 4.296 4.350 0.002 0.000 0.267 36 T C 0.780 175.561 174.700 0.135 0.000 1.039 36 T CA 1.322 63.527 62.100 0.176 0.000 1.142 36 T CB -0.186 68.813 68.868 0.219 0.000 0.866 36 T HN 0.356 nan 8.240 nan 0.000 0.444 37 D N 0.871 121.370 120.400 0.166 0.000 2.228 37 D HA 0.359 5.000 4.640 0.002 0.000 0.247 37 D C -0.148 176.274 176.300 0.203 0.000 0.995 37 D CA -0.526 53.578 54.000 0.173 0.000 0.903 37 D CB 1.279 42.206 40.800 0.212 0.000 1.205 37 D HN -0.094 nan 8.370 nan 0.000 0.459 38 K N -0.359 120.093 120.400 0.087 0.000 2.126 38 K HA 0.497 4.818 4.320 0.002 0.000 0.257 38 K C 1.001 177.525 176.600 -0.125 0.000 1.007 38 K CA -0.490 55.811 56.287 0.024 0.000 0.928 38 K CB 0.726 33.229 32.500 0.006 0.000 1.013 38 K HN 0.701 nan 8.250 nan 0.000 0.473 39 G N 1.291 110.002 108.800 -0.149 0.000 2.141 39 G HA2 -0.168 3.793 3.960 0.002 0.000 0.231 39 G HA3 -0.168 3.793 3.960 0.002 0.000 0.231 39 G C -0.193 174.503 174.900 -0.339 0.000 0.984 39 G CA -0.117 44.840 45.100 -0.238 0.000 0.660 39 G HN 0.592 nan 8.290 nan 0.000 0.525 40 H N 0.189 119.299 119.070 0.068 0.000 2.731 40 H HA 0.698 5.255 4.556 0.003 0.000 0.368 40 H C 0.382 175.723 175.328 0.020 0.000 1.168 40 H CA 0.042 56.121 56.048 0.051 0.000 1.181 40 H CB 2.064 31.842 29.762 0.028 0.000 1.743 40 H HN 0.496 nan 8.280 nan 0.000 0.547 41 N N -0.285 118.504 118.700 0.148 0.000 3.278 41 N HA 0.392 5.133 4.740 0.002 0.000 0.307 41 N C -1.558 174.017 175.510 0.108 0.000 1.551 41 N CA -0.690 52.403 53.050 0.071 0.000 0.794 41 N CB 1.928 40.404 38.487 -0.018 0.000 1.770 41 N HN 0.359 nan 8.380 nan 0.000 0.612 42 V N -1.103 118.809 119.914 -0.003 0.000 2.841 42 V HA 0.659 4.780 4.120 0.002 0.000 0.310 42 V C -1.330 174.695 176.094 -0.116 0.000 1.090 42 V CA -0.407 61.877 62.300 -0.027 0.000 0.930 42 V CB 1.585 33.228 31.823 -0.300 0.000 1.014 42 V HN 0.921 nan 8.190 nan 0.000 0.425 43 E N 2.767 122.867 120.200 -0.167 0.000 2.343 43 E HA 0.527 4.878 4.350 0.002 0.000 0.278 43 E C -0.887 175.449 176.600 -0.440 0.000 0.910 43 E CA -0.577 55.652 56.400 -0.285 0.000 0.757 43 E CB 2.278 31.847 29.700 -0.217 0.000 1.218 43 E HN 0.864 nan 8.360 nan 0.000 0.435 44 T N 1.138 115.294 114.554 -0.664 0.000 2.913 44 T HA 0.395 4.746 4.350 0.002 0.000 0.297 44 T C 0.712 175.211 174.700 -0.336 0.000 1.029 44 T CA -0.495 61.283 62.100 -0.537 0.000 1.104 44 T CB 0.338 68.872 68.868 -0.557 0.000 0.964 44 T HN 0.336 nan 8.240 nan 0.000 0.532 45 I N 2.215 122.631 120.570 -0.258 0.000 2.441 45 I HA 0.183 4.354 4.170 0.002 0.000 0.287 45 I C 0.958 176.984 176.117 -0.151 0.000 1.049 45 I CA -0.791 60.375 61.300 -0.224 0.000 1.381 45 I CB 0.740 38.644 38.000 -0.161 0.000 1.409 45 I HN 0.571 nan 8.210 nan 0.000 0.523 46 K N 4.524 124.848 120.400 -0.127 0.000 2.484 46 K HA 0.112 4.433 4.320 0.002 0.000 0.280 46 K C 1.090 177.658 176.600 -0.053 0.000 1.013 46 K CA 0.855 57.094 56.287 -0.079 0.000 1.029 46 K CB 0.203 32.673 32.500 -0.051 0.000 0.902 46 K HN 1.002 nan 8.250 nan 0.000 0.481 47 G N 2.811 111.578 108.800 -0.055 0.000 2.184 47 G HA2 -0.294 3.667 3.960 0.002 0.000 0.264 47 G HA3 -0.294 3.667 3.960 0.002 0.000 0.264 47 G C 0.338 175.202 174.900 -0.061 0.000 0.975 47 G CA 0.349 45.421 45.100 -0.047 0.000 0.642 47 G HN 0.615 nan 8.290 nan 0.000 0.536 48 M N 0.441 119.993 119.600 -0.081 0.000 2.911 48 M HA 0.441 4.923 4.480 0.002 0.000 0.381 48 M C 0.222 176.433 176.300 -0.149 0.000 1.287 48 M CA -0.051 55.194 55.300 -0.091 0.000 0.858 48 M CB 0.412 32.975 32.600 -0.061 0.000 1.385 48 M HN 0.426 nan 8.290 nan 0.000 0.504 49 I N -2.464 117.994 120.570 -0.186 0.000 2.647 49 I HA 0.773 4.944 4.170 0.002 0.000 0.295 49 I C -2.761 173.175 176.117 -0.300 0.000 1.078 49 I CA -2.255 58.850 61.300 -0.325 0.000 1.048 49 I CB 1.947 39.825 38.000 -0.204 0.000 1.239 49 I HN -0.112 nan 8.210 nan 0.000 0.421 50 P HA 0.193 nan 4.420 nan 0.000 0.274 50 P C -1.030 176.194 177.300 -0.127 0.000 1.256 50 P CA -0.178 62.777 63.100 -0.241 0.000 0.795 50 P CB 0.408 31.954 31.700 -0.257 0.000 1.038 51 D N -0.481 119.876 120.400 -0.071 0.000 2.455 51 D HA 0.278 4.919 4.640 0.002 0.000 0.241 51 D C 1.577 177.874 176.300 -0.004 0.000 1.138 51 D CA 1.489 55.470 54.000 -0.032 0.000 0.877 51 D CB -0.100 40.688 40.800 -0.020 0.000 1.187 51 D HN 0.710 nan 8.370 nan 0.000 0.451 52 G N 0.686 109.493 108.800 0.012 0.000 2.179 52 G HA2 -0.169 3.793 3.960 0.002 0.000 0.260 52 G HA3 -0.169 3.793 3.960 0.002 0.000 0.260 52 G C 0.448 175.389 174.900 0.068 0.000 0.977 52 G CA 0.400 45.522 45.100 0.037 0.000 0.641 52 G HN 0.849 nan 8.290 nan 0.000 0.533 53 A N 0.025 122.890 122.820 0.074 0.000 2.269 53 A HA 0.780 5.101 4.320 0.002 0.000 0.319 53 A C 0.311 177.973 177.584 0.130 0.000 1.110 53 A CA 0.278 52.411 52.037 0.158 0.000 0.847 53 A CB 0.652 19.781 19.000 0.215 0.000 1.161 53 A HN 0.940 nan 8.150 nan 0.000 0.497 54 E N 0.597 120.903 120.200 0.177 0.000 2.221 54 E HA 0.668 5.019 4.350 0.002 0.000 0.268 54 E C -0.185 176.512 176.600 0.162 0.000 0.933 54 E CA -0.805 55.674 56.400 0.132 0.000 0.809 54 E CB 1.680 31.450 29.700 0.117 0.000 1.190 54 E HN 0.724 nan 8.360 nan 0.000 0.406 55 A N 1.887 124.752 122.820 0.074 0.000 2.406 55 A HA 0.496 4.817 4.320 0.002 0.000 0.243 55 A C -0.536 177.102 177.584 0.091 0.000 1.082 55 A CA -0.302 51.729 52.037 -0.010 0.000 0.786 55 A CB -0.256 18.710 19.000 -0.056 0.000 1.029 55 A HN 0.574 nan 8.150 nan 0.000 0.495 56 F N -1.404 118.555 119.950 0.015 0.000 2.626 56 F HA 0.823 5.350 4.527 0.001 0.000 0.311 56 F C -0.629 175.116 175.800 -0.093 0.000 1.088 56 F CA -1.158 56.841 58.000 -0.001 0.000 0.949 56 F CB 1.974 41.020 39.000 0.077 0.000 1.322 56 F HN 0.574 nan 8.300 nan 0.000 0.461 57 K N 1.843 122.313 120.400 0.116 0.000 2.619 57 K HA 0.479 4.800 4.320 0.002 0.000 0.251 57 K C -1.184 175.271 176.600 -0.241 0.000 0.987 57 K CA -0.414 55.824 56.287 -0.082 0.000 0.844 57 K CB 1.871 34.317 32.500 -0.090 0.000 1.237 57 K HN 1.062 nan 8.250 nan 0.000 0.447 58 S N 2.845 118.272 115.700 -0.455 0.000 2.681 58 S HA 0.488 4.959 4.470 0.002 0.000 0.270 58 S C -0.187 174.274 174.600 -0.233 0.000 1.209 58 S CA -0.772 57.055 58.200 -0.622 0.000 0.988 58 S CB 1.037 63.701 63.200 -0.894 0.000 1.006 58 S HN 0.474 nan 8.310 nan 0.000 0.558 59 K N 0.646 120.966 120.400 -0.134 0.000 2.098 59 K HA 0.422 4.743 4.320 0.002 0.000 0.261 59 K C 0.152 176.734 176.600 -0.031 0.000 0.987 59 K CA -0.833 55.420 56.287 -0.056 0.000 0.916 59 K CB 0.431 32.921 32.500 -0.016 0.000 1.039 59 K HN 0.602 nan 8.250 nan 0.000 0.455 60 I N 3.052 123.607 120.570 -0.025 0.000 2.775 60 I HA -0.189 3.982 4.170 0.002 0.000 0.290 60 I C 0.719 176.844 176.117 0.014 0.000 1.203 60 I CA 0.757 62.050 61.300 -0.011 0.000 1.433 60 I CB -0.460 37.521 38.000 -0.032 0.000 1.354 60 I HN 0.645 nan 8.210 nan 0.000 0.579 61 N N 2.271 120.996 118.700 0.040 0.000 2.936 61 N HA -0.206 4.535 4.740 0.002 0.000 0.236 61 N C 0.260 175.815 175.510 0.075 0.000 0.930 61 N CA 1.326 54.411 53.050 0.058 0.000 0.966 61 N CB -0.951 37.557 38.487 0.035 0.000 1.090 61 N HN 0.874 nan 8.380 nan 0.000 0.592 62 E N 0.432 120.682 120.200 0.083 0.000 2.313 62 E HA 0.301 4.652 4.350 0.002 0.000 0.272 62 E C -0.450 176.244 176.600 0.157 0.000 1.038 62 E CA -0.625 55.839 56.400 0.108 0.000 0.863 62 E CB 0.848 30.617 29.700 0.115 0.000 1.060 62 E HN 0.064 nan 8.360 nan 0.000 0.402 63 N N 2.354 121.139 118.700 0.142 0.000 2.401 63 N HA 0.032 4.773 4.740 0.002 0.000 0.255 63 N C -1.520 174.112 175.510 0.203 0.000 1.110 63 N CA -0.031 53.109 53.050 0.150 0.000 0.949 63 N CB 0.424 38.961 38.487 0.083 0.000 1.110 63 N HN 0.459 nan 8.380 nan 0.000 0.490 64 Y N 3.062 123.425 120.300 0.104 0.000 2.334 64 Y HA 0.170 4.721 4.550 0.001 0.000 0.336 64 Y C -0.168 175.784 175.900 0.087 0.000 0.960 64 Y CA -0.796 57.351 58.100 0.079 0.000 1.164 64 Y CB 0.642 39.155 38.460 0.089 0.000 1.155 64 Y HN 0.207 nan 8.280 nan 0.000 0.478 65 K N 6.019 126.189 120.400 -0.383 0.000 2.183 65 K HA 0.559 4.880 4.320 0.002 0.000 0.274 65 K C -1.823 174.399 176.600 -0.631 0.000 1.009 65 K CA -0.370 55.707 56.287 -0.350 0.000 0.888 65 K CB 0.857 33.217 32.500 -0.234 0.000 1.078 65 K HN 0.517 nan 8.250 nan 0.000 0.459 66 V N 2.963 122.581 119.914 -0.493 0.000 2.531 66 V HA 0.339 4.460 4.120 0.002 0.000 0.301 66 V C -0.166 175.604 176.094 -0.539 0.000 1.034 66 V CA -0.958 60.926 62.300 -0.693 0.000 0.865 66 V CB 1.757 32.971 31.823 -1.015 0.000 0.995 66 V HN 0.735 nan 8.190 nan 0.000 0.424 67 T N 5.179 119.455 114.554 -0.464 0.000 2.744 67 T HA 0.564 4.915 4.350 0.002 0.000 0.291 67 T C -0.421 174.077 174.700 -0.337 0.000 0.957 67 T CA 0.040 61.985 62.100 -0.260 0.000 1.002 67 T CB 0.144 68.922 68.868 -0.150 0.000 0.919 67 T HN 0.328 nan 8.240 nan 0.000 0.468 68 F N 2.873 122.751 119.950 -0.120 0.000 2.438 68 F HA 0.260 4.790 4.527 0.005 0.000 0.356 68 F C 1.930 177.711 175.800 -0.033 0.000 1.099 68 F CA -0.400 57.512 58.000 -0.147 0.000 1.185 68 F CB 1.066 39.910 39.000 -0.260 0.000 1.115 68 F HN 0.678 nan 8.300 nan 0.000 0.526 69 T N 0.411 115.066 114.554 0.167 0.000 3.031 69 T HA 0.359 4.710 4.350 0.002 0.000 0.236 69 T C 0.969 175.790 174.700 0.201 0.000 1.005 69 T CA 0.307 62.496 62.100 0.149 0.000 1.230 69 T CB -0.490 68.438 68.868 0.100 0.000 0.913 69 T HN 0.522 nan 8.240 nan 0.000 0.419 70 A N 4.685 127.662 122.820 0.262 0.000 2.488 70 A HA 0.530 4.851 4.320 0.002 0.000 0.249 70 A C -2.134 175.618 177.584 0.280 0.000 1.083 70 A CA -1.308 50.866 52.037 0.227 0.000 0.768 70 A CB -0.435 18.680 19.000 0.191 0.000 1.017 70 A HN 0.508 nan 8.150 nan 0.000 0.496 71 P HA 0.510 nan 4.420 nan 0.000 0.274 71 P C 0.374 177.733 177.300 0.099 0.000 1.231 71 P CA 0.772 63.956 63.100 0.141 0.000 0.790 71 P CB 1.223 32.969 31.700 0.076 0.000 0.951 72 G N -0.177 108.676 108.800 0.088 0.000 2.359 72 G HA2 0.132 4.093 3.960 0.002 0.000 0.303 72 G HA3 0.132 4.093 3.960 0.002 0.000 0.303 72 G C -1.717 173.195 174.900 0.019 0.000 1.293 72 G CA -0.738 44.359 45.100 -0.006 0.000 0.964 72 G HN 0.410 nan 8.290 nan 0.000 0.531 73 V N 0.558 120.433 119.914 -0.065 0.000 2.439 73 V HA 0.618 4.740 4.120 0.002 0.000 0.282 73 V C -0.801 175.226 176.094 -0.113 0.000 1.039 73 V CA -0.413 61.873 62.300 -0.023 0.000 0.913 73 V CB 1.096 32.898 31.823 -0.036 0.000 0.983 73 V HN 0.580 nan 8.190 nan 0.000 0.460 74 Y N 2.168 122.434 120.300 -0.057 0.000 2.341 74 Y HA 0.668 5.219 4.550 0.001 0.000 0.338 74 Y C 0.733 176.604 175.900 -0.047 0.000 0.965 74 Y CA -0.552 57.539 58.100 -0.015 0.000 1.108 74 Y CB 2.027 40.531 38.460 0.073 0.000 1.180 74 Y HN 0.706 nan 8.280 nan 0.000 0.458 75 G N 2.274 111.100 108.800 0.045 0.000 2.332 75 G HA2 0.558 4.519 3.960 0.002 0.000 0.310 75 G HA3 0.558 4.519 3.960 0.002 0.000 0.310 75 G C -0.991 173.875 174.900 -0.057 0.000 1.123 75 G CA -0.656 44.441 45.100 -0.006 0.000 0.873 75 G HN 0.622 nan 8.290 nan 0.000 0.460 76 V N -0.038 119.809 119.914 -0.110 0.000 2.914 76 V HA 0.942 5.063 4.120 0.002 0.000 0.314 76 V C -0.452 175.524 176.094 -0.197 0.000 1.084 76 V CA -1.239 60.930 62.300 -0.219 0.000 0.963 76 V CB 1.702 33.343 31.823 -0.304 0.000 1.025 76 V HN 1.027 nan 8.190 nan 0.000 0.432 77 K N 1.882 122.195 120.400 -0.146 0.000 2.433 77 K HA 0.760 5.082 4.320 0.002 0.000 0.252 77 K C -1.183 175.560 176.600 0.238 0.000 1.015 77 K CA -0.640 55.685 56.287 0.063 0.000 0.860 77 K CB 1.961 34.325 32.500 -0.228 0.000 1.359 77 K HN 0.834 nan 8.250 nan 0.000 0.452 78 C N 2.463 121.978 119.300 0.357 0.000 2.265 78 C HA 0.274 4.735 4.460 0.002 0.000 0.332 78 C C 1.473 176.530 174.990 0.111 0.000 1.248 78 C CA -0.101 59.057 59.018 0.234 0.000 1.727 78 C CB -0.476 27.381 27.740 0.195 0.000 2.348 78 C HN 0.915 nan 8.230 nan 0.000 0.519 79 T N 6.358 120.917 114.554 0.008 0.000 2.597 79 T HA -0.124 4.227 4.350 0.002 0.000 0.267 79 T C -0.631 174.049 174.700 -0.034 0.000 1.053 79 T CA 2.585 64.661 62.100 -0.040 0.000 1.165 79 T CB -1.018 67.807 68.868 -0.071 0.000 0.863 79 T HN 0.784 nan 8.240 nan 0.000 0.427 80 P HA -0.016 nan 4.420 nan 0.000 0.222 80 P C 0.417 177.570 177.300 -0.245 0.000 1.153 80 P CA 1.280 64.217 63.100 -0.273 0.000 0.798 80 P CB -0.170 31.223 31.700 -0.512 0.000 0.796 81 H N -2.944 116.201 119.070 0.125 0.000 2.487 81 H HA 0.125 4.682 4.556 0.002 0.000 0.290 81 H C 1.311 176.753 175.328 0.189 0.000 1.081 81 H CA -0.439 55.689 56.048 0.133 0.000 1.116 81 H CB -0.165 29.680 29.762 0.138 0.000 1.560 81 H HN -0.037 nan 8.280 nan 0.000 0.548 82 Y N 1.336 121.707 120.300 0.119 0.000 2.181 82 Y HA -0.092 4.458 4.550 0.001 0.000 0.288 82 Y C 2.300 178.248 175.900 0.080 0.000 1.146 82 Y CA 1.654 59.812 58.100 0.097 0.000 1.164 82 Y CB -0.555 37.937 38.460 0.053 0.000 0.982 82 Y HN 0.245 nan 8.280 nan 0.000 0.515 83 G N -0.352 108.464 108.800 0.027 0.000 2.471 83 G HA2 -0.198 3.763 3.960 0.002 0.000 0.219 83 G HA3 -0.198 3.763 3.960 0.002 0.000 0.219 83 G C 1.414 176.299 174.900 -0.024 0.000 1.125 83 G CA 0.782 45.826 45.100 -0.093 0.000 0.775 83 G HN 0.458 nan 8.290 nan 0.000 0.548 84 M N 0.124 119.760 119.600 0.060 0.000 2.495 84 M HA 0.272 4.753 4.480 0.002 0.000 0.237 84 M C 1.615 177.952 176.300 0.062 0.000 1.131 84 M CA 0.610 55.948 55.300 0.062 0.000 1.032 84 M CB 0.684 33.339 32.600 0.092 0.000 1.513 84 M HN 0.270 nan 8.290 nan 0.000 0.488 85 G N 1.809 110.654 108.800 0.076 0.000 2.132 85 G HA2 -0.267 3.694 3.960 0.002 0.000 0.234 85 G HA3 -0.267 3.694 3.960 0.002 0.000 0.234 85 G C 0.077 175.080 174.900 0.171 0.000 0.989 85 G CA -0.181 44.977 45.100 0.097 0.000 0.676 85 G HN 0.500 nan 8.290 nan 0.000 0.522 86 M N 1.461 121.196 119.600 0.225 0.000 2.557 86 M HA 0.518 4.999 4.480 0.002 0.000 0.328 86 M C 0.419 176.989 176.300 0.451 0.000 1.423 86 M CA -0.284 55.161 55.300 0.242 0.000 1.418 86 M CB 0.129 32.827 32.600 0.164 0.000 1.381 86 M HN 0.661 nan 8.290 nan 0.000 0.467 87 V N 1.476 121.668 119.914 0.465 0.000 3.159 87 V HA 1.112 5.233 4.120 0.002 0.000 0.308 87 V C -0.424 175.814 176.094 0.239 0.000 1.190 87 V CA -0.445 62.074 62.300 0.365 0.000 1.037 87 V CB 1.507 33.480 31.823 0.250 0.000 1.060 87 V HN 0.722 nan 8.190 nan 0.000 0.437 88 G N -0.326 108.448 108.800 -0.044 0.000 2.649 88 G HA2 0.686 4.647 3.960 0.002 0.000 0.290 88 G HA3 0.686 4.647 3.960 0.002 0.000 0.290 88 G C -2.021 172.834 174.900 -0.075 0.000 1.426 88 G CA -0.573 44.481 45.100 -0.076 0.000 0.794 88 G HN 1.239 nan 8.290 nan 0.000 0.483 89 V N -0.259 119.631 119.914 -0.040 0.000 2.709 89 V HA 0.622 4.743 4.120 0.002 0.000 0.308 89 V C -0.649 175.411 176.094 -0.056 0.000 1.062 89 V CA -0.655 61.628 62.300 -0.027 0.000 0.901 89 V CB 1.984 33.798 31.823 -0.014 0.000 1.003 89 V HN 0.655 nan 8.190 nan 0.000 0.425 90 V N 4.402 124.275 119.914 -0.069 0.000 2.407 90 V HA 0.436 4.557 4.120 0.002 0.000 0.291 90 V C -0.179 175.814 176.094 -0.169 0.000 1.018 90 V CA -0.513 61.657 62.300 -0.215 0.000 0.842 90 V CB 1.509 33.058 31.823 -0.457 0.000 0.996 90 V HN 0.932 nan 8.190 nan 0.000 0.426 91 Q N 3.775 123.471 119.800 -0.174 0.000 2.303 91 Q HA 0.556 4.897 4.340 0.002 0.000 0.257 91 Q C -1.323 174.586 176.000 -0.151 0.000 0.941 91 Q CA -0.412 55.330 55.803 -0.102 0.000 0.931 91 Q CB 1.784 30.474 28.738 -0.080 0.000 1.215 91 Q HN 0.609 nan 8.270 nan 0.000 0.437 92 V N 4.759 124.635 119.914 -0.064 0.000 2.311 92 V HA 0.640 4.761 4.120 0.002 0.000 0.275 92 V C 0.489 176.588 176.094 0.007 0.000 1.022 92 V CA 0.384 62.651 62.300 -0.056 0.000 0.830 92 V CB 0.276 32.122 31.823 0.039 0.000 1.012 92 V HN 1.051 nan 8.190 nan 0.000 0.452 93 G N 4.779 113.570 108.800 -0.015 0.000 2.795 93 G HA2 -0.126 3.835 3.960 0.002 0.000 0.664 93 G HA3 -0.126 3.835 3.960 0.002 0.000 0.664 93 G C -0.845 174.052 174.900 -0.004 0.000 1.381 93 G CA -0.703 44.400 45.100 0.005 0.000 0.853 93 G HN 0.613 nan 8.290 nan 0.000 0.545 94 D N 0.368 120.769 120.400 0.002 0.000 2.329 94 D HA 0.608 5.249 4.640 0.002 0.000 0.246 94 D C 1.062 177.363 176.300 0.001 0.000 1.111 94 D CA 1.238 55.238 54.000 -0.001 0.000 0.941 94 D CB 1.054 41.856 40.800 0.003 0.000 1.169 94 D HN 1.896 nan 8.370 nan 0.000 0.441 95 A N 1.290 124.108 122.820 -0.003 0.000 2.312 95 A HA -0.120 4.202 4.320 0.002 0.000 0.286 95 A C -1.937 175.645 177.584 -0.004 0.000 1.425 95 A CA -0.437 51.598 52.037 -0.003 0.000 0.748 95 A CB -1.725 17.274 19.000 -0.001 0.000 1.126 95 A HN 0.359 nan 8.150 nan 0.000 0.368 96 P HA 0.346 nan 4.420 nan 0.000 0.266 96 P C 0.921 178.211 177.300 -0.016 0.000 1.215 96 P CA 0.711 63.804 63.100 -0.011 0.000 0.763 96 P CB 1.019 32.708 31.700 -0.017 0.000 0.806 97 A N 4.201 127.011 122.820 -0.018 0.000 2.067 97 A HA -0.126 4.195 4.320 0.002 0.000 0.217 97 A C 1.510 179.077 177.584 -0.028 0.000 1.156 97 A CA 0.975 53.000 52.037 -0.019 0.000 0.683 97 A CB -0.676 18.315 19.000 -0.015 0.000 0.808 97 A HN 0.655 nan 8.150 nan 0.000 0.455 98 N N -0.141 118.533 118.700 -0.043 0.000 2.230 98 N HA 0.023 4.764 4.740 0.002 0.000 0.202 98 N C 1.083 176.565 175.510 -0.047 0.000 1.119 98 N CA 0.232 53.251 53.050 -0.052 0.000 0.851 98 N CB -0.256 38.181 38.487 -0.083 0.000 0.990 98 N HN 0.253 nan 8.380 nan 0.000 0.497 99 L N 1.526 122.727 121.223 -0.037 0.000 2.012 99 L HA -0.142 4.199 4.340 0.002 0.000 0.210 99 L C 1.602 178.457 176.870 -0.025 0.000 1.073 99 L CA 2.009 56.831 54.840 -0.030 0.000 0.748 99 L CB -0.634 41.411 42.059 -0.023 0.000 0.891 99 L HN 0.026 nan 8.230 nan 0.000 0.431 100 E N 0.081 120.268 120.200 -0.021 0.000 2.110 100 E HA -0.110 4.241 4.350 0.002 0.000 0.193 100 E C 2.162 178.751 176.600 -0.019 0.000 0.988 100 E CA 1.383 57.773 56.400 -0.017 0.000 0.804 100 E CB -0.646 29.045 29.700 -0.014 0.000 0.745 100 E HN 0.615 nan 8.360 nan 0.000 0.458 101 A N 0.502 123.308 122.820 -0.024 0.000 2.016 101 A HA -0.018 4.304 4.320 0.002 0.000 0.217 101 A C 2.361 179.929 177.584 -0.027 0.000 1.162 101 A CA 0.591 52.613 52.037 -0.025 0.000 0.662 101 A CB -0.333 18.649 19.000 -0.030 0.000 0.812 101 A HN 0.155 nan 8.150 nan 0.000 0.450 102 V N 0.223 120.117 119.914 -0.032 0.000 2.427 102 V HA -0.228 3.894 4.120 0.002 0.000 0.248 102 V C 2.370 178.455 176.094 -0.015 0.000 1.051 102 V CA 2.181 64.463 62.300 -0.030 0.000 1.048 102 V CB -0.504 31.295 31.823 -0.040 0.000 0.666 102 V HN 0.539 nan 8.190 nan 0.000 0.456 103 K N 0.024 120.416 120.400 -0.013 0.000 2.147 103 K HA -0.096 4.226 4.320 0.002 0.000 0.205 103 K C 1.997 178.595 176.600 -0.003 0.000 1.049 103 K CA 1.332 57.616 56.287 -0.006 0.000 0.936 103 K CB -0.406 32.090 32.500 -0.006 0.000 0.722 103 K HN 0.559 nan 8.250 nan 0.000 0.446 104 G N 0.757 109.553 108.800 -0.006 0.000 2.880 104 G HA2 0.090 4.051 3.960 0.002 0.000 0.209 104 G HA3 0.090 4.051 3.960 0.002 0.000 0.209 104 G C 0.357 175.257 174.900 -0.000 0.000 1.157 104 G CA 0.137 45.235 45.100 -0.004 0.000 0.779 104 G HN 0.291 nan 8.290 nan 0.000 0.539 105 A N 0.535 123.355 122.820 0.000 0.000 2.483 105 A HA 0.498 4.819 4.320 0.002 0.000 0.238 105 A C 0.107 177.703 177.584 0.020 0.000 1.070 105 A CA 0.044 52.086 52.037 0.008 0.000 0.770 105 A CB 0.445 19.449 19.000 0.006 0.000 1.008 105 A HN 0.073 nan 8.150 nan 0.000 0.497 106 K N 2.723 123.139 120.400 0.026 0.000 2.227 106 K HA 0.411 4.732 4.320 0.002 0.000 0.280 106 K C -0.500 176.134 176.600 0.057 0.000 1.041 106 K CA -0.139 56.166 56.287 0.029 0.000 0.905 106 K CB 0.636 33.149 32.500 0.021 0.000 1.068 106 K HN 0.743 nan 8.250 nan 0.000 0.470 107 N N 2.202 120.922 118.700 0.034 0.000 2.416 107 N HA 0.430 5.172 4.740 0.002 0.000 0.276 107 N C -2.714 172.738 175.510 -0.097 0.000 1.261 107 N CA -1.434 51.626 53.050 0.016 0.000 0.790 107 N CB 1.968 40.491 38.487 0.060 0.000 1.554 107 N HN 0.197 nan 8.380 nan 0.000 0.481 108 P HA 0.117 nan 4.420 nan 0.000 0.269 108 P C 0.724 177.936 177.300 -0.147 0.000 1.209 108 P CA -0.146 62.821 63.100 -0.222 0.000 0.776 108 P CB 1.109 32.600 31.700 -0.348 0.000 0.876 109 K N 2.525 122.870 120.400 -0.092 0.000 2.052 109 K HA -0.233 4.088 4.320 0.002 0.000 0.215 109 K C 1.691 178.263 176.600 -0.046 0.000 1.053 109 K CA 1.943 58.197 56.287 -0.055 0.000 0.934 109 K CB -0.299 32.177 32.500 -0.040 0.000 0.717 109 K HN 0.244 nan 8.250 nan 0.000 0.450 110 K N -0.342 120.026 120.400 -0.053 0.000 2.148 110 K HA -0.006 4.315 4.320 0.002 0.000 0.204 110 K C 2.083 178.676 176.600 -0.012 0.000 1.050 110 K CA 1.268 57.539 56.287 -0.027 0.000 0.942 110 K CB -0.401 32.086 32.500 -0.022 0.000 0.724 110 K HN 0.288 nan 8.250 nan 0.000 0.446 111 A N 1.012 123.804 122.820 -0.046 0.000 1.897 111 A HA -0.180 4.142 4.320 0.002 0.000 0.215 111 A C 2.253 179.856 177.584 0.031 0.000 1.181 111 A CA 1.421 53.465 52.037 0.011 0.000 0.620 111 A CB -0.367 18.604 19.000 -0.048 0.000 0.821 111 A HN 0.224 nan 8.150 nan 0.000 0.443 112 Q N 0.282 120.079 119.800 -0.004 0.000 2.124 112 Q HA -0.171 4.171 4.340 0.002 0.000 0.202 112 Q C 1.782 177.791 176.000 0.016 0.000 0.977 112 Q CA 2.133 57.944 55.803 0.012 0.000 0.850 112 Q CB -0.357 28.379 28.738 -0.003 0.000 0.901 112 Q HN 0.769 nan 8.270 nan 0.000 0.429 113 E N -0.514 119.692 120.200 0.011 0.000 2.058 113 E HA -0.211 4.140 4.350 0.002 0.000 0.194 113 E C 2.139 178.754 176.600 0.025 0.000 0.997 113 E CA 1.222 57.630 56.400 0.014 0.000 0.801 113 E CB -0.096 29.610 29.700 0.010 0.000 0.746 113 E HN 0.297 nan 8.360 nan 0.000 0.450 114 R N 0.263 120.786 120.500 0.038 0.000 2.090 114 R HA -0.017 4.325 4.340 0.002 0.000 0.228 114 R C 2.502 178.834 176.300 0.054 0.000 1.110 114 R CA 0.621 56.753 56.100 0.052 0.000 0.973 114 R CB -0.190 30.155 30.300 0.075 0.000 0.869 114 R HN 0.156 nan 8.270 nan 0.000 0.440 115 L N 0.793 122.049 121.223 0.056 0.000 2.046 115 L HA -0.217 4.124 4.340 0.002 0.000 0.208 115 L C 1.753 178.641 176.870 0.030 0.000 1.077 115 L CA 1.220 56.089 54.840 0.048 0.000 0.747 115 L CB -0.437 41.654 42.059 0.054 0.000 0.896 115 L HN 0.137 nan 8.230 nan 0.000 0.432 116 D N 0.132 120.547 120.400 0.025 0.000 2.123 116 D HA -0.180 4.461 4.640 0.002 0.000 0.196 116 D C 2.208 178.517 176.300 0.015 0.000 0.992 116 D CA 1.560 55.569 54.000 0.016 0.000 0.833 116 D CB -0.081 40.727 40.800 0.013 0.000 0.954 116 D HN 0.338 nan 8.370 nan 0.000 0.455 117 A N 0.957 123.789 122.820 0.020 0.000 1.902 117 A HA -0.025 4.296 4.320 0.002 0.000 0.217 117 A C 2.314 179.910 177.584 0.019 0.000 1.181 117 A CA 2.228 54.276 52.037 0.019 0.000 0.623 117 A CB -0.708 18.306 19.000 0.024 0.000 0.818 117 A HN 0.239 nan 8.150 nan 0.000 0.443 118 A N -0.386 122.448 122.820 0.024 0.000 1.898 118 A HA 0.008 4.329 4.320 0.002 0.000 0.216 118 A C 2.166 179.754 177.584 0.006 0.000 1.181 118 A CA 1.414 53.462 52.037 0.019 0.000 0.620 118 A CB -0.567 18.449 19.000 0.026 0.000 0.819 118 A HN 0.460 nan 8.150 nan 0.000 0.442 119 L N -0.833 120.393 121.223 0.006 0.000 2.093 119 L HA -0.171 4.170 4.340 0.002 0.000 0.208 119 L C 3.037 179.906 176.870 -0.002 0.000 1.085 119 L CA 1.016 55.855 54.840 -0.001 0.000 0.755 119 L CB -0.440 41.620 42.059 0.000 0.000 0.904 119 L HN 0.435 nan 8.230 nan 0.000 0.435 120 A N -0.160 122.661 122.820 0.002 0.000 2.015 120 A HA -0.075 4.246 4.320 0.002 0.000 0.219 120 A C 2.469 180.053 177.584 0.000 0.000 1.163 120 A CA 1.360 53.398 52.037 0.001 0.000 0.646 120 A CB -0.540 18.463 19.000 0.004 0.000 0.806 120 A HN 0.385 nan 8.150 nan 0.000 0.448 121 A N -0.486 122.335 122.820 0.001 0.000 2.067 121 A HA 0.083 4.404 4.320 0.002 0.000 0.219 121 A C 1.827 179.407 177.584 -0.007 0.000 1.158 121 A CA 1.195 53.232 52.037 -0.000 0.000 0.661 121 A CB -0.424 18.578 19.000 0.003 0.000 0.801 121 A HN 0.468 nan 8.150 nan 0.000 0.452 122 L N -1.549 119.667 121.223 -0.012 0.000 2.592 122 L HA 0.286 4.627 4.340 0.002 0.000 0.227 122 L C 1.350 178.211 176.870 -0.015 0.000 1.127 122 L CA 0.541 55.369 54.840 -0.020 0.000 0.884 122 L CB 0.143 42.186 42.059 -0.028 0.000 1.065 122 L HN 0.519 nan 8.230 nan 0.000 0.457 123 G N 0.065 108.859 108.800 -0.010 0.000 2.145 123 G HA2 -0.244 3.717 3.960 0.002 0.000 0.176 123 G HA3 -0.244 3.717 3.960 0.002 0.000 0.176 123 G C 0.101 174.997 174.900 -0.007 0.000 1.013 123 G CA -0.037 45.059 45.100 -0.007 0.000 0.689 123 G HN 0.388 nan 8.290 nan 0.000 0.506 124 N N 0.000 118.696 118.700 -0.007 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 124 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667