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 3k33_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISRY GGLPGMSDPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGHIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.174 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 R N 1.534 121.875 120.500 -0.264 0.000 2.410 2 R HA 0.589 4.916 4.340 -0.022 0.000 0.288 2 R C -0.647 175.532 176.300 -0.201 0.000 1.051 2 R CA -0.491 55.504 56.100 -0.174 0.000 1.021 2 R CB 0.776 30.966 30.300 -0.182 0.000 1.032 2 R HN 0.579 nan 8.270 nan 0.000 0.481 3 H N 1.453 120.601 119.070 0.131 0.000 2.754 3 H HA 0.403 4.946 4.556 -0.021 0.000 0.352 3 H C -0.206 175.203 175.328 0.136 0.000 1.213 3 H CA -0.752 55.453 56.048 0.263 0.000 1.244 3 H CB 1.562 31.495 29.762 0.285 0.000 1.843 3 H HN 0.219 nan 8.280 nan 0.000 0.587 4 I N 1.744 122.481 120.570 0.278 0.000 2.354 4 I HA 0.085 4.242 4.170 -0.022 0.000 0.292 4 I C 0.906 177.150 176.117 0.213 0.000 0.989 4 I CA -0.584 60.794 61.300 0.131 0.000 1.188 4 I CB 0.842 38.823 38.000 -0.031 0.000 1.342 4 I HN 0.431 nan 8.210 nan 0.000 0.457 5 S N 6.391 122.178 115.700 0.145 0.000 2.617 5 S HA 0.431 4.888 4.470 -0.022 0.000 0.269 5 S C -1.899 172.771 174.600 0.118 0.000 1.292 5 S CA -0.997 57.276 58.200 0.122 0.000 1.010 5 S CB 1.429 64.681 63.200 0.086 0.000 0.944 5 S HN 0.389 nan 8.310 nan 0.000 0.536 6 P HA -0.167 nan 4.420 nan 0.000 0.216 6 P C 1.389 178.746 177.300 0.095 0.000 1.154 6 P CA 1.445 64.596 63.100 0.084 0.000 0.865 6 P CB 0.064 31.788 31.700 0.040 0.000 0.789 7 E N -0.151 120.096 120.200 0.077 0.000 2.106 7 E HA -0.212 4.125 4.350 -0.022 0.000 0.192 7 E C 1.736 178.386 176.600 0.084 0.000 0.984 7 E CA 0.992 57.437 56.400 0.075 0.000 0.806 7 E CB -0.176 29.556 29.700 0.054 0.000 0.750 7 E HN 0.321 nan 8.360 nan 0.000 0.458 8 E N 0.209 120.458 120.200 0.082 0.000 2.152 8 E HA -0.170 4.167 4.350 -0.022 0.000 0.192 8 E C 2.142 178.797 176.600 0.092 0.000 0.983 8 E CA 0.507 56.951 56.400 0.073 0.000 0.818 8 E CB 0.005 29.742 29.700 0.061 0.000 0.758 8 E HN 0.218 nan 8.360 nan 0.000 0.467 9 L N 1.086 122.389 121.223 0.134 0.000 2.056 9 L HA -0.140 4.187 4.340 -0.022 0.000 0.207 9 L C 2.093 179.099 176.870 0.226 0.000 1.078 9 L CA 1.311 56.263 54.840 0.188 0.000 0.749 9 L CB -0.103 42.107 42.059 0.251 0.000 0.901 9 L HN 0.085 nan 8.230 nan 0.000 0.433 10 I N -0.507 120.215 120.570 0.254 0.000 2.163 10 I HA -0.340 3.817 4.170 -0.022 0.000 0.243 10 I C 2.586 178.785 176.117 0.136 0.000 1.085 10 I CA 1.329 62.787 61.300 0.262 0.000 1.347 10 I CB -0.721 37.407 38.000 0.214 0.000 1.044 10 I HN 0.349 nan 8.210 nan 0.000 0.408 11 A N 0.656 123.534 122.820 0.097 0.000 1.898 11 A HA -0.173 4.134 4.320 -0.022 0.000 0.216 11 A C 2.392 179.990 177.584 0.024 0.000 1.181 11 A CA 1.254 53.323 52.037 0.054 0.000 0.620 11 A CB -0.808 18.218 19.000 0.043 0.000 0.819 11 A HN 0.473 nan 8.150 nan 0.000 0.442 12 L N -1.027 120.213 121.223 0.029 0.000 2.083 12 L HA -0.216 4.111 4.340 -0.022 0.000 0.209 12 L C 2.675 179.522 176.870 -0.038 0.000 1.083 12 L CA 2.169 57.012 54.840 0.005 0.000 0.752 12 L CB -0.420 41.651 42.059 0.022 0.000 0.899 12 L HN 0.710 nan 8.230 nan 0.000 0.433 13 H N -0.415 118.526 119.070 -0.215 0.000 2.363 13 H HA -0.158 4.386 4.556 -0.021 0.000 0.301 13 H C 1.543 176.705 175.328 -0.276 0.000 1.074 13 H CA 1.697 57.499 56.048 -0.411 0.000 1.354 13 H CB 0.094 29.200 29.762 -1.093 0.000 1.397 13 H HN 0.399 nan 8.280 nan 0.000 0.516 14 D N 0.977 121.300 120.400 -0.129 0.000 2.117 14 D HA -0.089 4.538 4.640 -0.022 0.000 0.197 14 D C 2.290 178.508 176.300 -0.137 0.000 0.987 14 D CA 1.354 55.285 54.000 -0.116 0.000 0.829 14 D CB -0.505 40.305 40.800 0.017 0.000 0.961 14 D HN 0.490 nan 8.370 nan 0.000 0.460 15 A N 1.076 123.842 122.820 -0.091 0.000 1.902 15 A HA -0.216 4.091 4.320 -0.022 0.000 0.217 15 A C 2.038 179.573 177.584 -0.082 0.000 1.181 15 A CA 1.530 53.523 52.037 -0.074 0.000 0.623 15 A CB -0.612 18.362 19.000 -0.043 0.000 0.818 15 A HN 0.193 nan 8.150 nan 0.000 0.443 16 N N 0.019 118.669 118.700 -0.084 0.000 2.171 16 N HA -0.109 4.618 4.740 -0.022 0.000 0.184 16 N C 1.653 177.140 175.510 -0.038 0.000 1.021 16 N CA 1.262 54.327 53.050 0.024 0.000 0.854 16 N CB -0.168 38.310 38.487 -0.015 0.000 0.994 16 N HN 0.338 nan 8.380 nan 0.000 0.426 17 I N 1.466 121.889 120.570 -0.245 0.000 2.264 17 I HA -0.217 3.940 4.170 -0.022 0.000 0.248 17 I C 2.431 178.480 176.117 -0.113 0.000 1.111 17 I CA 1.216 62.379 61.300 -0.229 0.000 1.382 17 I CB -1.159 36.618 38.000 -0.372 0.000 1.060 17 I HN 0.246 nan 8.210 nan 0.000 0.418 18 S N 0.151 115.784 115.700 -0.112 0.000 2.446 18 S HA -0.131 4.326 4.470 -0.022 0.000 0.225 18 S C 2.117 176.645 174.600 -0.120 0.000 1.016 18 S CA 0.393 58.538 58.200 -0.092 0.000 0.943 18 S CB -0.253 62.899 63.200 -0.080 0.000 0.786 18 S HN 0.426 nan 8.310 nan 0.000 0.508 19 R N -0.804 119.592 120.500 -0.173 0.000 2.173 19 R HA 0.158 4.485 4.340 -0.022 0.000 0.208 19 R C 0.903 176.920 176.300 -0.472 0.000 1.035 19 R CA 0.868 56.754 56.100 -0.356 0.000 1.004 19 R CB -0.015 29.977 30.300 -0.513 0.000 0.917 19 R HN 0.531 nan 8.270 nan 0.000 0.462 20 Y N -1.173 119.088 120.300 -0.065 0.000 2.423 20 Y HA 0.403 4.940 4.550 -0.022 0.000 0.257 20 Y C 0.701 176.570 175.900 -0.051 0.000 1.087 20 Y CA 0.382 58.450 58.100 -0.053 0.000 1.258 20 Y CB 1.539 39.966 38.460 -0.056 0.000 1.237 20 Y HN 0.264 nan 8.280 nan 0.000 0.517 21 G N -0.256 108.582 108.800 0.062 0.000 2.661 21 G HA2 0.403 4.349 3.960 -0.022 0.000 0.685 21 G HA3 0.403 4.349 3.960 -0.022 0.000 0.685 21 G C -0.198 174.705 174.900 0.005 0.000 1.298 21 G CA -0.359 44.753 45.100 0.020 0.000 0.855 21 G HN 1.040 nan 8.290 nan 0.000 0.560 22 G N -1.659 107.142 108.800 0.001 0.000 2.340 22 G HA2 0.471 4.418 3.960 -0.022 0.000 0.527 22 G HA3 0.471 4.418 3.960 -0.022 0.000 0.527 22 G C -0.415 174.493 174.900 0.013 0.000 1.381 22 G CA -0.306 44.798 45.100 0.007 0.000 1.001 22 G HN 1.500 nan 8.290 nan 0.000 0.626 23 L N 1.408 122.655 121.223 0.039 0.000 2.416 23 L HA 0.378 4.704 4.340 -0.022 0.000 0.272 23 L C -1.660 175.259 176.870 0.081 0.000 1.161 23 L CA -1.374 53.500 54.840 0.056 0.000 0.845 23 L CB 0.761 42.862 42.059 0.070 0.000 1.119 23 L HN 0.387 nan 8.230 nan 0.000 0.464 24 P HA 0.515 nan 4.420 nan 0.000 0.280 24 P C -0.159 177.245 177.300 0.174 0.000 1.272 24 P CA -0.107 63.068 63.100 0.125 0.000 0.819 24 P CB 1.371 33.115 31.700 0.073 0.000 1.122 25 G N -0.574 108.371 108.800 0.242 0.000 2.756 25 G HA2 -0.134 3.813 3.960 -0.022 0.000 0.678 25 G HA3 -0.134 3.813 3.960 -0.022 0.000 0.678 25 G C -0.744 174.274 174.900 0.196 0.000 1.349 25 G CA -0.738 44.477 45.100 0.191 0.000 0.847 25 G HN 0.528 nan 8.290 nan 0.000 0.548 26 M N 0.763 120.422 119.600 0.097 0.000 2.342 26 M HA 0.366 4.833 4.480 -0.022 0.000 0.332 26 M C 1.960 178.234 176.300 -0.043 0.000 1.166 26 M CA 0.102 55.373 55.300 -0.048 0.000 1.086 26 M CB 1.587 34.111 32.600 -0.127 0.000 1.541 26 M HN 1.029 nan 8.290 nan 0.000 0.462 27 S N 0.015 115.654 115.700 -0.101 0.000 2.453 27 S HA -0.010 4.447 4.470 -0.022 0.000 0.231 27 S C 0.018 174.625 174.600 0.012 0.000 1.005 27 S CA 0.688 58.897 58.200 0.016 0.000 0.949 27 S CB -0.072 63.207 63.200 0.131 0.000 0.774 27 S HN 0.788 nan 8.310 nan 0.000 0.510 28 D N 0.444 120.819 120.400 -0.041 0.000 2.886 28 D HA 0.453 5.080 4.640 -0.022 0.000 0.216 28 D C -3.293 172.975 176.300 -0.054 0.000 1.256 28 D CA -1.509 52.471 54.000 -0.033 0.000 0.844 28 D CB 1.608 42.392 40.800 -0.028 0.000 1.669 28 D HN -0.169 nan 8.370 nan 0.000 0.513 29 P HA 0.215 nan 4.420 nan 0.000 0.261 29 P C 0.626 177.899 177.300 -0.046 0.000 1.183 29 P CA 0.822 63.903 63.100 -0.033 0.000 0.761 29 P CB 0.595 32.284 31.700 -0.018 0.000 0.785 30 G N 3.143 111.913 108.800 -0.051 0.000 2.168 30 G HA2 -0.361 3.586 3.960 -0.022 0.000 0.257 30 G HA3 -0.361 3.586 3.960 -0.022 0.000 0.257 30 G C 1.191 176.042 174.900 -0.082 0.000 0.997 30 G CA 0.455 45.522 45.100 -0.055 0.000 0.708 30 G HN 0.602 nan 8.290 nan 0.000 0.520 31 R N 0.065 120.492 120.500 -0.120 0.000 2.148 31 R HA 0.285 4.612 4.340 -0.022 0.000 0.223 31 R C 2.915 179.105 176.300 -0.184 0.000 1.088 31 R CA 1.800 57.810 56.100 -0.150 0.000 0.985 31 R CB -0.322 29.871 30.300 -0.179 0.000 0.880 31 R HN 0.648 nan 8.270 nan 0.000 0.451 32 A N 0.658 123.350 122.820 -0.213 0.000 1.898 32 A HA -0.189 4.118 4.320 -0.022 0.000 0.216 32 A C 1.950 179.487 177.584 -0.077 0.000 1.181 32 A CA 1.521 53.453 52.037 -0.175 0.000 0.620 32 A CB -0.428 18.494 19.000 -0.131 0.000 0.819 32 A HN 0.501 nan 8.150 nan 0.000 0.442 33 E N -0.171 119.994 120.200 -0.059 0.000 2.106 33 E HA -0.072 4.265 4.350 -0.022 0.000 0.192 33 E C 2.074 178.643 176.600 -0.052 0.000 0.984 33 E CA 1.029 57.407 56.400 -0.038 0.000 0.806 33 E CB -0.252 29.431 29.700 -0.029 0.000 0.750 33 E HN 0.537 nan 8.360 nan 0.000 0.458 34 A N 0.836 123.615 122.820 -0.067 0.000 1.877 34 A HA -0.162 4.145 4.320 -0.022 0.000 0.216 34 A C 2.031 179.568 177.584 -0.077 0.000 1.186 34 A CA 1.343 53.338 52.037 -0.070 0.000 0.620 34 A CB -0.404 18.553 19.000 -0.072 0.000 0.822 34 A HN 0.286 nan 8.150 nan 0.000 0.443 35 I N 0.040 120.558 120.570 -0.086 0.000 2.235 35 I HA -0.100 4.057 4.170 -0.022 0.000 0.241 35 I C 2.350 178.414 176.117 -0.089 0.000 1.085 35 I CA 0.752 62.000 61.300 -0.087 0.000 1.378 35 I CB -1.214 36.732 38.000 -0.090 0.000 1.076 35 I HN 0.180 nan 8.210 nan 0.000 0.415 36 I N 1.287 121.821 120.570 -0.061 0.000 2.286 36 I HA -0.152 4.005 4.170 -0.022 0.000 0.248 36 I C 2.677 178.748 176.117 -0.077 0.000 1.115 36 I CA 1.449 62.722 61.300 -0.045 0.000 1.392 36 I CB -1.959 36.079 38.000 0.062 0.000 1.065 36 I HN 0.195 nan 8.210 nan 0.000 0.418 37 G N 0.804 109.566 108.800 -0.063 0.000 2.440 37 G HA2 -0.250 3.697 3.960 -0.022 0.000 0.218 37 G HA3 -0.250 3.697 3.960 -0.022 0.000 0.218 37 G C 1.912 176.751 174.900 -0.101 0.000 1.154 37 G CA 0.371 45.428 45.100 -0.072 0.000 0.767 37 G HN 0.324 nan 8.290 nan 0.000 0.552 38 R N -0.399 120.037 120.500 -0.106 0.000 2.115 38 R HA 0.062 4.389 4.340 -0.022 0.000 0.226 38 R C 2.631 178.843 176.300 -0.147 0.000 1.100 38 R CA 0.661 56.691 56.100 -0.118 0.000 0.980 38 R CB -0.343 29.893 30.300 -0.107 0.000 0.875 38 R HN 0.299 nan 8.270 nan 0.000 0.445 39 V N 1.340 121.139 119.914 -0.193 0.000 2.295 39 V HA -0.278 3.829 4.120 -0.022 0.000 0.246 39 V C 2.197 178.117 176.094 -0.291 0.000 1.049 39 V CA 1.805 63.927 62.300 -0.297 0.000 1.024 39 V CB -0.379 31.142 31.823 -0.503 0.000 0.648 39 V HN 0.371 nan 8.190 nan 0.000 0.447 40 Q N -0.561 119.077 119.800 -0.269 0.000 2.167 40 Q HA -0.102 4.225 4.340 -0.022 0.000 0.202 40 Q C 2.310 178.215 176.000 -0.157 0.000 0.970 40 Q CA 1.519 57.161 55.803 -0.269 0.000 0.855 40 Q CB -0.317 28.231 28.738 -0.316 0.000 0.911 40 Q HN 0.685 nan 8.270 nan 0.000 0.438 41 A N 1.106 123.856 122.820 -0.116 0.000 1.968 41 A HA -0.146 4.161 4.320 -0.022 0.000 0.217 41 A C 2.000 179.580 177.584 -0.008 0.000 1.169 41 A CA 1.023 53.025 52.037 -0.058 0.000 0.638 41 A CB -0.345 18.608 19.000 -0.077 0.000 0.812 41 A HN 0.202 nan 8.150 nan 0.000 0.446 42 R N -0.188 120.285 120.500 -0.044 0.000 2.081 42 R HA -0.089 4.238 4.340 -0.022 0.000 0.235 42 R C 1.833 178.163 176.300 0.050 0.000 1.131 42 R CA 1.769 57.874 56.100 0.009 0.000 0.960 42 R CB -0.375 29.894 30.300 -0.051 0.000 0.856 42 R HN 0.281 nan 8.270 nan 0.000 0.436 43 V N 1.077 120.988 119.914 -0.005 0.000 2.295 43 V HA -0.220 3.887 4.120 -0.022 0.000 0.246 43 V C 2.496 178.627 176.094 0.061 0.000 1.049 43 V CA 1.990 64.308 62.300 0.029 0.000 1.024 43 V CB -0.715 31.136 31.823 0.047 0.000 0.648 43 V HN 0.556 nan 8.190 nan 0.000 0.447 44 A N -1.218 121.635 122.820 0.055 0.000 1.930 44 A HA -0.225 4.082 4.320 -0.022 0.000 0.217 44 A C 2.161 179.798 177.584 0.089 0.000 1.175 44 A CA 1.856 53.932 52.037 0.065 0.000 0.627 44 A CB -0.694 18.334 19.000 0.047 0.000 0.815 44 A HN 0.626 nan 8.150 nan 0.000 0.443 45 Y N 0.554 120.843 120.300 -0.019 0.000 2.220 45 Y HA -0.079 4.462 4.550 -0.014 0.000 0.291 45 Y C 2.012 177.906 175.900 -0.009 0.000 1.129 45 Y CA 2.082 60.172 58.100 -0.016 0.000 1.161 45 Y CB -0.042 38.403 38.460 -0.025 0.000 0.997 45 Y HN 0.409 nan 8.280 nan 0.000 0.522 46 E N 0.273 120.500 120.200 0.044 0.000 2.489 46 E HA -0.032 4.305 4.350 -0.022 0.000 0.193 46 E C -0.474 176.104 176.600 -0.036 0.000 1.057 46 E CA 0.503 56.881 56.400 -0.037 0.000 0.866 46 E CB 0.098 29.828 29.700 0.050 0.000 0.916 46 E HN 0.455 nan 8.360 nan 0.000 0.500 47 E N 0.749 120.942 120.200 -0.012 0.000 2.240 47 E HA -0.216 4.121 4.350 -0.022 0.000 0.194 47 E C -0.690 175.926 176.600 0.027 0.000 1.385 47 E CA 0.151 56.555 56.400 0.006 0.000 0.686 47 E CB -1.484 28.204 29.700 -0.019 0.000 1.125 47 E HN 0.351 nan 8.360 nan 0.000 0.359 48 I N 1.243 121.842 120.570 0.048 0.000 2.352 48 I HA 0.072 4.229 4.170 -0.022 0.000 0.290 48 I C 1.726 177.890 176.117 0.079 0.000 1.036 48 I CA 0.260 61.594 61.300 0.057 0.000 1.336 48 I CB 0.912 38.944 38.000 0.053 0.000 1.407 48 I HN 0.299 nan 8.210 nan 0.000 0.497 49 T N -0.297 114.300 114.554 0.073 0.000 2.969 49 T HA 0.030 4.366 4.350 -0.022 0.000 0.250 49 T C 0.623 175.374 174.700 0.085 0.000 1.021 49 T CA -0.249 61.898 62.100 0.077 0.000 1.003 49 T CB 0.140 69.042 68.868 0.057 0.000 1.040 49 T HN 0.532 nan 8.240 nan 0.000 0.492 50 D N 1.790 122.247 120.400 0.095 0.000 2.401 50 D HA 0.075 4.701 4.640 -0.022 0.000 0.254 50 D C 1.200 177.571 176.300 0.119 0.000 1.192 50 D CA -0.111 53.961 54.000 0.121 0.000 0.885 50 D CB 0.840 41.731 40.800 0.152 0.000 1.147 50 D HN 0.225 nan 8.370 nan 0.000 0.478 51 L N 3.637 124.888 121.223 0.047 0.000 2.191 51 L HA -0.197 4.130 4.340 -0.022 0.000 0.212 51 L C 1.905 178.753 176.870 -0.038 0.000 1.103 51 L CA 0.833 55.677 54.840 0.007 0.000 0.769 51 L CB -0.326 41.575 42.059 -0.263 0.000 0.908 51 L HN 0.466 nan 8.230 nan 0.000 0.438 52 F N -0.066 119.985 119.950 0.169 0.000 2.293 52 F HA -0.106 4.407 4.527 -0.024 0.000 0.297 52 F C 2.564 178.421 175.800 0.095 0.000 1.089 52 F CA 0.837 58.920 58.000 0.138 0.000 1.377 52 F CB -0.265 38.798 39.000 0.106 0.000 1.051 52 F HN -0.000 nan 8.300 nan 0.000 0.511 53 E N 0.503 120.837 120.200 0.223 0.000 2.107 53 E HA -0.101 4.235 4.350 -0.022 0.000 0.191 53 E C 2.136 178.769 176.600 0.055 0.000 0.982 53 E CA 0.944 57.420 56.400 0.126 0.000 0.809 53 E CB -0.231 29.530 29.700 0.101 0.000 0.756 53 E HN 0.148 nan 8.360 nan 0.000 0.459 54 V N -0.019 119.913 119.914 0.030 0.000 2.323 54 V HA -0.202 3.905 4.120 -0.022 0.000 0.244 54 V C 2.393 178.358 176.094 -0.216 0.000 1.041 54 V CA 1.736 63.972 62.300 -0.106 0.000 1.025 54 V CB -0.794 30.968 31.823 -0.101 0.000 0.656 54 V HN 0.310 nan 8.190 nan 0.000 0.451 55 S N 0.217 115.812 115.700 -0.175 0.000 2.359 55 S HA -0.224 4.232 4.470 -0.022 0.000 0.224 55 S C 2.152 176.795 174.600 0.071 0.000 1.035 55 S CA 1.783 59.947 58.200 -0.060 0.000 1.018 55 S CB -0.412 62.883 63.200 0.159 0.000 0.876 55 S HN 0.615 nan 8.310 nan 0.000 0.448 56 A N 0.292 123.164 122.820 0.088 0.000 1.972 56 A HA -0.066 4.240 4.320 -0.022 0.000 0.219 56 A C 2.331 179.937 177.584 0.037 0.000 1.169 56 A CA 2.231 54.317 52.037 0.082 0.000 0.635 56 A CB -1.429 17.625 19.000 0.089 0.000 0.810 56 A HN 0.609 nan 8.150 nan 0.000 0.446 57 T N -1.393 113.152 114.554 -0.015 0.000 2.777 57 T HA -0.132 4.205 4.350 -0.022 0.000 0.266 57 T C 1.710 176.337 174.700 -0.120 0.000 1.040 57 T CA 1.669 63.715 62.100 -0.091 0.000 1.141 57 T CB -0.422 68.343 68.868 -0.171 0.000 0.868 57 T HN 0.545 nan 8.240 nan 0.000 0.444 58 Y N 0.973 121.206 120.300 -0.112 0.000 2.145 58 Y HA -0.004 4.537 4.550 -0.015 0.000 0.286 58 Y C 2.248 178.132 175.900 -0.026 0.000 1.145 58 Y CA 0.742 58.793 58.100 -0.081 0.000 1.148 58 Y CB -0.492 37.891 38.460 -0.128 0.000 0.981 58 Y HN 0.115 nan 8.280 nan 0.000 0.507 59 L N -1.068 120.247 121.223 0.152 0.000 1.994 59 L HA -0.227 4.100 4.340 -0.022 0.000 0.208 59 L C 2.212 179.125 176.870 0.072 0.000 1.071 59 L CA 1.235 56.139 54.840 0.107 0.000 0.745 59 L CB -0.510 41.605 42.059 0.093 0.000 0.892 59 L HN 0.035 nan 8.230 nan 0.000 0.431 60 V N 0.066 120.007 119.914 0.045 0.000 2.295 60 V HA -0.299 3.808 4.120 -0.022 0.000 0.246 60 V C 2.762 178.866 176.094 0.016 0.000 1.049 60 V CA 1.727 64.043 62.300 0.026 0.000 1.024 60 V CB -1.024 30.806 31.823 0.012 0.000 0.648 60 V HN 0.599 nan 8.190 nan 0.000 0.447 61 A N -0.325 122.491 122.820 -0.007 0.000 1.940 61 A HA -0.238 4.069 4.320 -0.022 0.000 0.219 61 A C 2.379 179.970 177.584 0.011 0.000 1.176 61 A CA 2.641 54.665 52.037 -0.022 0.000 0.631 61 A CB -0.871 18.084 19.000 -0.074 0.000 0.814 61 A HN 0.529 nan 8.150 nan 0.000 0.446 62 T N -0.185 114.399 114.554 0.050 0.000 2.851 62 T HA 0.163 4.500 4.350 -0.022 0.000 0.262 62 T C 2.251 177.002 174.700 0.085 0.000 1.043 62 T CA 1.117 63.268 62.100 0.085 0.000 1.140 62 T CB -0.354 68.600 68.868 0.144 0.000 0.872 62 T HN 0.570 nan 8.240 nan 0.000 0.446 63 A N 1.995 124.859 122.820 0.075 0.000 1.940 63 A HA -0.101 4.205 4.320 -0.022 0.000 0.219 63 A C 2.337 179.961 177.584 0.067 0.000 1.176 63 A CA 1.180 53.259 52.037 0.070 0.000 0.631 63 A CB -0.280 18.753 19.000 0.056 0.000 0.814 63 A HN 0.311 nan 8.150 nan 0.000 0.446 64 R N -1.375 119.156 120.500 0.052 0.000 2.265 64 R HA 0.058 4.385 4.340 -0.022 0.000 0.194 64 R C 2.088 178.421 176.300 0.056 0.000 0.931 64 R CA 0.696 56.826 56.100 0.049 0.000 1.032 64 R CB -0.214 30.102 30.300 0.028 0.000 0.980 64 R HN 0.492 nan 8.270 nan 0.000 0.497 65 G N 0.451 109.277 108.800 0.043 0.000 2.534 65 G HA2 -0.240 3.707 3.960 -0.022 0.000 0.217 65 G HA3 -0.240 3.707 3.960 -0.022 0.000 0.217 65 G C 0.466 175.408 174.900 0.069 0.000 1.128 65 G CA 0.169 45.284 45.100 0.025 0.000 0.784 65 G HN 0.529 nan 8.290 nan 0.000 0.542 66 H N -0.243 118.812 119.070 -0.026 0.000 2.592 66 H HA -0.147 4.395 4.556 -0.023 0.000 0.323 66 H C 1.288 176.547 175.328 -0.116 0.000 1.117 66 H CA 0.637 56.668 56.048 -0.028 0.000 1.120 66 H CB -1.269 28.483 29.762 -0.018 0.000 1.561 66 H HN 0.440 nan 8.280 nan 0.000 0.409 67 I N -0.027 120.362 120.570 -0.302 0.000 2.353 67 I HA -0.152 4.005 4.170 -0.022 0.000 0.248 67 I C 0.990 176.594 176.117 -0.854 0.000 1.119 67 I CA 1.018 61.954 61.300 -0.607 0.000 1.417 67 I CB -0.110 37.357 38.000 -0.889 0.000 1.078 67 I HN 0.028 nan 8.210 nan 0.000 0.421 68 F N -0.080 119.655 119.950 -0.358 0.000 2.483 68 F HA 0.295 4.811 4.527 -0.019 0.000 0.329 68 F C 1.276 176.832 175.800 -0.408 0.000 1.064 68 F CA -0.763 57.009 58.000 -0.380 0.000 0.986 68 F CB 0.306 38.998 39.000 -0.514 0.000 1.218 68 F HN -0.224 nan 8.300 nan 0.000 0.484 69 N N -0.421 118.286 118.700 0.011 0.000 2.309 69 N HA -0.119 4.608 4.740 -0.022 0.000 0.182 69 N C -0.420 175.131 175.510 0.069 0.000 1.018 69 N CA 0.922 53.987 53.050 0.026 0.000 0.876 69 N CB 0.147 38.697 38.487 0.103 0.000 0.972 69 N HN 0.460 nan 8.380 nan 0.000 0.434 70 D N -2.414 118.081 120.400 0.158 0.000 2.639 70 D HA 0.349 4.976 4.640 -0.022 0.000 0.271 70 D C -0.962 175.463 176.300 0.208 0.000 1.254 70 D CA -0.007 54.080 54.000 0.146 0.000 0.810 70 D CB 1.298 42.163 40.800 0.109 0.000 1.351 70 D HN -0.012 nan 8.370 nan 0.000 0.427 71 A N 1.397 124.278 122.820 0.101 0.000 2.869 71 A HA -0.236 4.071 4.320 -0.022 0.000 0.280 71 A C 0.989 178.652 177.584 0.131 0.000 1.458 71 A CA 1.107 53.176 52.037 0.053 0.000 0.776 71 A CB -2.162 16.775 19.000 -0.105 0.000 1.028 71 A HN 0.586 nan 8.150 nan 0.000 0.547 72 N N -0.193 118.597 118.700 0.150 0.000 2.207 72 N HA -0.079 4.647 4.740 -0.022 0.000 0.182 72 N C 1.700 177.282 175.510 0.120 0.000 1.020 72 N CA 1.543 54.702 53.050 0.182 0.000 0.858 72 N CB -0.180 38.384 38.487 0.129 0.000 0.991 72 N HN 0.792 nan 8.380 nan 0.000 0.427 73 K N 1.207 121.653 120.400 0.077 0.000 2.002 73 K HA -0.044 4.263 4.320 -0.022 0.000 0.209 73 K C 2.217 178.832 176.600 0.025 0.000 1.048 73 K CA 1.001 57.317 56.287 0.048 0.000 0.930 73 K CB -0.097 32.421 32.500 0.030 0.000 0.714 73 K HN 0.108 nan 8.250 nan 0.000 0.438 74 R N 0.173 120.670 120.500 -0.005 0.000 2.083 74 R HA -0.106 4.221 4.340 -0.022 0.000 0.237 74 R C 2.380 178.668 176.300 -0.019 0.000 1.137 74 R CA 1.941 58.011 56.100 -0.052 0.000 0.951 74 R CB -0.470 29.761 30.300 -0.114 0.000 0.851 74 R HN 0.208 nan 8.270 nan 0.000 0.434 75 T N 0.636 115.200 114.554 0.017 0.000 2.833 75 T HA -0.133 4.204 4.350 -0.022 0.000 0.269 75 T C 1.832 176.581 174.700 0.081 0.000 1.054 75 T CA 1.265 63.392 62.100 0.046 0.000 1.135 75 T CB -0.184 68.727 68.868 0.072 0.000 0.869 75 T HN 0.390 nan 8.240 nan 0.000 0.466 76 A N 1.402 124.277 122.820 0.091 0.000 1.855 76 A HA 0.011 4.318 4.320 -0.022 0.000 0.215 76 A C 2.238 179.864 177.584 0.070 0.000 1.191 76 A CA 1.308 53.403 52.037 0.097 0.000 0.613 76 A CB -0.868 18.185 19.000 0.088 0.000 0.829 76 A HN 0.410 nan 8.150 nan 0.000 0.442 77 L N 0.426 121.675 121.223 0.043 0.000 2.046 77 L HA -0.163 4.164 4.340 -0.022 0.000 0.208 77 L C 1.864 178.741 176.870 0.013 0.000 1.077 77 L CA 2.270 57.128 54.840 0.030 0.000 0.747 77 L CB -0.720 41.346 42.059 0.010 0.000 0.896 77 L HN 0.344 nan 8.230 nan 0.000 0.432 78 N N -0.404 118.297 118.700 0.001 0.000 2.142 78 N HA -0.150 4.576 4.740 -0.022 0.000 0.186 78 N C 1.995 177.499 175.510 -0.010 0.000 1.023 78 N CA 1.614 54.657 53.050 -0.011 0.000 0.852 78 N CB -0.506 37.974 38.487 -0.013 0.000 0.998 78 N HN 0.603 nan 8.380 nan 0.000 0.424 79 S N 0.719 116.424 115.700 0.009 0.000 2.383 79 S HA 0.026 4.482 4.470 -0.022 0.000 0.227 79 S C 2.167 176.729 174.600 -0.062 0.000 1.026 79 S CA 0.998 59.186 58.200 -0.020 0.000 0.981 79 S CB -0.430 62.791 63.200 0.036 0.000 0.818 79 S HN 0.336 nan 8.310 nan 0.000 0.472 80 A N 1.513 124.336 122.820 0.005 0.000 1.902 80 A HA 0.130 4.437 4.320 -0.022 0.000 0.217 80 A C 2.176 179.786 177.584 0.044 0.000 1.181 80 A CA 1.438 53.496 52.037 0.036 0.000 0.623 80 A CB -0.691 18.359 19.000 0.085 0.000 0.818 80 A HN 0.464 nan 8.150 nan 0.000 0.443 81 L N -1.285 119.931 121.223 -0.012 0.000 2.209 81 L HA 0.058 4.384 4.340 -0.022 0.000 0.207 81 L C 2.220 179.027 176.870 -0.106 0.000 1.094 81 L CA 0.904 55.690 54.840 -0.091 0.000 0.790 81 L CB -0.571 41.397 42.059 -0.151 0.000 0.932 81 L HN 0.435 nan 8.230 nan 0.000 0.447 82 L N -1.236 119.943 121.223 -0.073 0.000 2.083 82 L HA -0.213 4.113 4.340 -0.022 0.000 0.209 82 L C 2.349 179.154 176.870 -0.107 0.000 1.083 82 L CA 1.590 56.379 54.840 -0.086 0.000 0.752 82 L CB -0.652 41.369 42.059 -0.064 0.000 0.899 82 L HN 0.245 nan 8.230 nan 0.000 0.433 83 F N -0.374 119.430 119.950 -0.244 0.000 2.102 83 F HA -0.229 4.287 4.527 -0.018 0.000 0.298 83 F C 1.994 177.652 175.800 -0.236 0.000 1.105 83 F CA 1.949 59.775 58.000 -0.289 0.000 1.239 83 F CB -0.296 38.472 39.000 -0.387 0.000 0.991 83 F HN 0.054 nan 8.300 nan 0.000 0.474 84 L N -0.081 121.026 121.223 -0.193 0.000 2.027 84 L HA -0.179 4.148 4.340 -0.022 0.000 0.206 84 L C 2.716 179.393 176.870 -0.322 0.000 1.074 84 L CA 1.638 56.292 54.840 -0.310 0.000 0.745 84 L CB -0.748 41.194 42.059 -0.195 0.000 0.898 84 L HN 0.084 nan 8.230 nan 0.000 0.433 85 R N 0.404 120.755 120.500 -0.247 0.000 2.091 85 R HA -0.167 4.160 4.340 -0.022 0.000 0.238 85 R C 2.423 178.598 176.300 -0.208 0.000 1.136 85 R CA 1.470 57.452 56.100 -0.197 0.000 0.959 85 R CB -0.095 30.114 30.300 -0.152 0.000 0.856 85 R HN 0.226 nan 8.270 nan 0.000 0.437 86 R N -0.198 120.149 120.500 -0.255 0.000 2.241 86 R HA -0.011 4.316 4.340 -0.022 0.000 0.224 86 R C 0.669 176.781 176.300 -0.313 0.000 1.101 86 R CA 0.876 56.823 56.100 -0.256 0.000 0.995 86 R CB -0.016 30.125 30.300 -0.265 0.000 0.870 86 R HN 0.319 nan 8.270 nan 0.000 0.463 87 N N -0.541 117.910 118.700 -0.414 0.000 2.273 87 N HA 0.071 4.798 4.740 -0.022 0.000 0.231 87 N C 0.396 175.749 175.510 -0.262 0.000 1.134 87 N CA 0.641 53.451 53.050 -0.400 0.000 0.856 87 N CB 1.692 39.800 38.487 -0.632 0.000 1.068 87 N HN 0.337 nan 8.380 nan 0.000 0.510 88 G N 0.060 108.742 108.800 -0.197 0.000 2.176 88 G HA2 -0.265 3.682 3.960 -0.022 0.000 0.253 88 G HA3 -0.265 3.682 3.960 -0.022 0.000 0.253 88 G C 0.048 174.891 174.900 -0.094 0.000 0.979 88 G CA -0.007 45.019 45.100 -0.123 0.000 0.641 88 G HN 0.195 nan 8.290 nan 0.000 0.530 89 V N 1.297 121.131 119.914 -0.133 0.000 2.407 89 V HA 0.746 4.853 4.120 -0.022 0.000 0.278 89 V C 0.817 176.868 176.094 -0.071 0.000 1.037 89 V CA 0.358 62.616 62.300 -0.069 0.000 0.900 89 V CB 1.012 32.773 31.823 -0.103 0.000 0.983 89 V HN 0.924 nan 8.190 nan 0.000 0.459 90 Q N 3.625 123.432 119.800 0.012 0.000 2.288 90 Q HA 0.619 4.946 4.340 -0.022 0.000 0.254 90 Q C -0.422 175.552 176.000 -0.045 0.000 0.932 90 Q CA -0.197 55.620 55.803 0.023 0.000 0.902 90 Q CB 1.475 30.284 28.738 0.118 0.000 1.203 90 Q HN 1.305 nan 8.270 nan 0.000 0.415 91 V N -0.965 118.847 119.914 -0.170 0.000 2.914 91 V HA 1.005 5.111 4.120 -0.022 0.000 0.314 91 V C -0.581 175.436 176.094 -0.129 0.000 1.084 91 V CA -1.144 60.822 62.300 -0.556 0.000 0.963 91 V CB 1.568 32.951 31.823 -0.734 0.000 1.025 91 V HN 1.357 nan 8.190 nan 0.000 0.432 92 F N -0.507 119.458 119.950 0.025 0.000 2.654 92 F HA 0.741 5.256 4.527 -0.021 0.000 0.308 92 F C -0.684 175.228 175.800 0.186 0.000 1.108 92 F CA -1.027 57.045 58.000 0.120 0.000 0.957 92 F CB 0.951 40.041 39.000 0.149 0.000 1.309 92 F HN 0.602 nan 8.300 nan 0.000 0.446 93 D N 1.186 121.769 120.400 0.304 0.000 2.400 93 D HA 0.398 5.024 4.640 -0.022 0.000 0.238 93 D C -0.697 175.774 176.300 0.285 0.000 1.157 93 D CA 0.815 54.942 54.000 0.211 0.000 0.889 93 D CB 1.525 42.410 40.800 0.143 0.000 1.199 93 D HN 0.735 nan 8.370 nan 0.000 0.436 94 S N 1.472 117.279 115.700 0.180 0.000 2.537 94 S HA 0.469 4.926 4.470 -0.022 0.000 0.270 94 S C -2.281 172.371 174.600 0.086 0.000 1.142 94 S CA -1.142 57.153 58.200 0.158 0.000 0.870 94 S CB 1.707 64.985 63.200 0.130 0.000 1.112 94 S HN 0.151 nan 8.310 nan 0.000 0.466 95 P HA 0.041 nan 4.420 nan 0.000 0.225 95 P C 0.556 177.873 177.300 0.028 0.000 1.148 95 P CA 0.861 63.986 63.100 0.042 0.000 0.779 95 P CB 0.150 31.872 31.700 0.036 0.000 0.780 96 E N -0.835 119.380 120.200 0.025 0.000 2.299 96 E HA 0.007 4.343 4.350 -0.022 0.000 0.193 96 E C 1.834 178.444 176.600 0.016 0.000 0.998 96 E CA 0.255 56.661 56.400 0.011 0.000 0.851 96 E CB -0.390 29.306 29.700 -0.007 0.000 0.795 96 E HN 0.268 nan 8.360 nan 0.000 0.492 97 L N 0.911 122.151 121.223 0.028 0.000 2.043 97 L HA -0.246 4.081 4.340 -0.022 0.000 0.212 97 L C 2.627 179.510 176.870 0.022 0.000 1.075 97 L CA 1.252 56.113 54.840 0.035 0.000 0.752 97 L CB -0.615 41.473 42.059 0.048 0.000 0.891 97 L HN 0.163 nan 8.230 nan 0.000 0.432 98 A N 0.023 122.852 122.820 0.015 0.000 1.858 98 A HA -0.232 4.075 4.320 -0.022 0.000 0.216 98 A C 1.975 179.565 177.584 0.011 0.000 1.190 98 A CA 2.027 54.069 52.037 0.007 0.000 0.617 98 A CB -0.589 18.412 19.000 0.003 0.000 0.827 98 A HN 0.366 nan 8.150 nan 0.000 0.443 99 D N -0.413 119.994 120.400 0.011 0.000 2.117 99 D HA -0.135 4.492 4.640 -0.022 0.000 0.197 99 D C 1.888 178.197 176.300 0.013 0.000 0.987 99 D CA 1.396 55.402 54.000 0.011 0.000 0.829 99 D CB -0.503 40.302 40.800 0.009 0.000 0.961 99 D HN 0.329 nan 8.370 nan 0.000 0.460 100 L N 0.984 122.216 121.223 0.015 0.000 2.012 100 L HA -0.176 4.151 4.340 -0.022 0.000 0.210 100 L C 2.186 179.071 176.870 0.026 0.000 1.073 100 L CA 1.864 56.715 54.840 0.019 0.000 0.748 100 L CB -0.972 41.101 42.059 0.023 0.000 0.891 100 L HN -0.045 nan 8.230 nan 0.000 0.431 101 T N -1.291 113.279 114.554 0.027 0.000 2.821 101 T HA -0.127 4.210 4.350 -0.022 0.000 0.267 101 T C 1.944 176.660 174.700 0.027 0.000 1.046 101 T CA 1.473 63.590 62.100 0.029 0.000 1.139 101 T CB -0.343 68.539 68.868 0.024 0.000 0.871 101 T HN 0.217 nan 8.240 nan 0.000 0.454 102 V N 1.389 121.315 119.914 0.021 0.000 2.427 102 V HA -0.036 4.070 4.120 -0.022 0.000 0.248 102 V C 2.856 178.963 176.094 0.021 0.000 1.051 102 V CA 1.851 64.164 62.300 0.021 0.000 1.048 102 V CB -1.244 30.589 31.823 0.016 0.000 0.666 102 V HN 0.579 nan 8.190 nan 0.000 0.456 103 G N -0.411 108.400 108.800 0.019 0.000 2.408 103 G HA2 -0.141 3.806 3.960 -0.022 0.000 0.217 103 G HA3 -0.141 3.806 3.960 -0.022 0.000 0.217 103 G C 1.750 176.662 174.900 0.020 0.000 1.150 103 G CA 0.950 46.061 45.100 0.017 0.000 0.776 103 G HN 0.581 nan 8.290 nan 0.000 0.542 104 A N 1.252 124.087 122.820 0.025 0.000 1.902 104 A HA 0.294 4.601 4.320 -0.022 0.000 0.217 104 A C 2.800 180.401 177.584 0.028 0.000 1.181 104 A CA 2.168 54.221 52.037 0.028 0.000 0.623 104 A CB -0.767 18.255 19.000 0.035 0.000 0.818 104 A HN 0.728 nan 8.150 nan 0.000 0.443 105 A N -0.341 122.498 122.820 0.032 0.000 1.930 105 A HA -0.070 4.237 4.320 -0.022 0.000 0.217 105 A C 2.335 179.937 177.584 0.031 0.000 1.175 105 A CA 2.340 54.399 52.037 0.037 0.000 0.627 105 A CB -1.179 17.847 19.000 0.042 0.000 0.815 105 A HN 0.741 nan 8.150 nan 0.000 0.443 106 T N -4.501 110.068 114.554 0.024 0.000 3.067 106 T HA 0.374 4.711 4.350 -0.022 0.000 0.261 106 T C 1.446 176.155 174.700 0.014 0.000 1.110 106 T CA 1.147 63.258 62.100 0.019 0.000 1.113 106 T CB 0.028 68.906 68.868 0.016 0.000 0.917 106 T HN 1.680 nan 8.240 nan 0.000 0.499 107 G N 1.279 110.088 108.800 0.015 0.000 2.141 107 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.231 107 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.231 107 G C 0.522 175.427 174.900 0.009 0.000 0.984 107 G CA 0.309 45.416 45.100 0.011 0.000 0.660 107 G HN 0.565 nan 8.290 nan 0.000 0.525 108 E N -0.660 119.546 120.200 0.010 0.000 2.230 108 E HA 0.235 4.572 4.350 -0.022 0.000 0.192 108 E C 0.952 177.557 176.600 0.009 0.000 0.987 108 E CA 0.484 56.889 56.400 0.008 0.000 0.841 108 E CB 0.396 30.101 29.700 0.008 0.000 0.783 108 E HN 0.645 nan 8.360 nan 0.000 0.481 109 I N 1.682 122.259 120.570 0.011 0.000 2.362 109 I HA 0.102 4.259 4.170 -0.022 0.000 0.289 109 I C 0.270 176.395 176.117 0.014 0.000 0.994 109 I CA -0.787 60.520 61.300 0.012 0.000 1.158 109 I CB 1.681 39.689 38.000 0.014 0.000 1.315 109 I HN -0.036 nan 8.210 nan 0.000 0.451 110 S N 4.970 120.677 115.700 0.012 0.000 2.624 110 S HA 0.215 4.672 4.470 -0.022 0.000 0.263 110 S C 1.424 176.034 174.600 0.018 0.000 1.287 110 S CA -0.623 57.585 58.200 0.013 0.000 0.990 110 S CB 1.529 64.735 63.200 0.011 0.000 0.950 110 S HN 0.495 nan 8.310 nan 0.000 0.561 111 V N -0.079 119.846 119.914 0.017 0.000 2.255 111 V HA -0.171 3.936 4.120 -0.022 0.000 0.247 111 V C 2.372 178.486 176.094 0.034 0.000 1.051 111 V CA 2.209 64.523 62.300 0.024 0.000 1.018 111 V CB -2.053 29.779 31.823 0.015 0.000 0.641 111 V HN 0.865 nan 8.190 nan 0.000 0.445 112 S N 0.264 115.982 115.700 0.029 0.000 2.399 112 S HA -0.203 4.254 4.470 -0.022 0.000 0.231 112 S C 2.180 176.797 174.600 0.028 0.000 1.022 112 S CA 1.811 60.031 58.200 0.033 0.000 0.983 112 S CB -0.493 62.722 63.200 0.025 0.000 0.803 112 S HN 0.725 nan 8.310 nan 0.000 0.480 113 S N 0.689 116.402 115.700 0.020 0.000 2.387 113 S HA -0.020 4.437 4.470 -0.022 0.000 0.226 113 S C 1.885 176.495 174.600 0.016 0.000 1.026 113 S CA 0.763 58.970 58.200 0.012 0.000 0.972 113 S CB -0.287 62.919 63.200 0.009 0.000 0.814 113 S HN 0.306 nan 8.310 nan 0.000 0.477 114 V N 2.193 122.125 119.914 0.030 0.000 2.343 114 V HA -0.131 3.976 4.120 -0.022 0.000 0.247 114 V C 2.854 178.986 176.094 0.062 0.000 1.051 114 V CA 1.788 64.114 62.300 0.043 0.000 1.036 114 V CB -1.258 30.597 31.823 0.054 0.000 0.654 114 V HN 0.599 nan 8.190 nan 0.000 0.451 115 A N -0.220 122.646 122.820 0.076 0.000 1.933 115 A HA -0.236 4.071 4.320 -0.022 0.000 0.218 115 A C 1.967 179.577 177.584 0.044 0.000 1.175 115 A CA 1.937 54.046 52.037 0.120 0.000 0.628 115 A CB -0.544 18.536 19.000 0.134 0.000 0.814 115 A HN 0.560 nan 8.150 nan 0.000 0.444 116 D N -0.337 120.063 120.400 -0.000 0.000 2.084 116 D HA -0.101 4.526 4.640 -0.022 0.000 0.194 116 D C 2.046 178.284 176.300 -0.104 0.000 0.990 116 D CA 1.938 55.904 54.000 -0.056 0.000 0.826 116 D CB -0.924 39.855 40.800 -0.035 0.000 0.971 116 D HN 0.377 nan 8.370 nan 0.000 0.453 117 T N 1.670 116.184 114.554 -0.068 0.000 2.665 117 T HA -0.129 4.208 4.350 -0.022 0.000 0.268 117 T C 2.224 176.835 174.700 -0.149 0.000 1.035 117 T CA 0.802 62.848 62.100 -0.091 0.000 1.151 117 T CB -0.404 68.436 68.868 -0.047 0.000 0.862 117 T HN 0.133 nan 8.240 nan 0.000 0.438 118 L N 0.314 121.495 121.223 -0.069 0.000 2.131 118 L HA -0.026 4.301 4.340 -0.022 0.000 0.210 118 L C 2.813 179.468 176.870 -0.359 0.000 1.092 118 L CA 1.193 56.034 54.840 0.003 0.000 0.759 118 L CB -0.519 41.751 42.059 0.351 0.000 0.903 118 L HN 0.150 nan 8.230 nan 0.000 0.435 119 R N 0.408 120.529 120.500 -0.631 0.000 2.148 119 R HA -0.160 4.167 4.340 -0.022 0.000 0.227 119 R C 2.436 178.384 176.300 -0.586 0.000 1.103 119 R CA 1.087 56.519 56.100 -1.113 0.000 0.983 119 R CB 0.003 29.905 30.300 -0.664 0.000 0.874 119 R HN 0.256 nan 8.270 nan 0.000 0.451 120 R N -0.157 120.125 120.500 -0.364 0.000 2.066 120 R HA -0.003 4.323 4.340 -0.022 0.000 0.224 120 R C 1.990 178.134 176.300 -0.259 0.000 1.122 120 R CA 0.636 56.591 56.100 -0.241 0.000 0.974 120 R CB -0.054 30.144 30.300 -0.170 0.000 0.871 120 R HN 0.169 nan 8.270 nan 0.000 0.435 121 L N 0.159 121.137 121.223 -0.409 0.000 2.046 121 L HA -0.154 4.173 4.340 -0.022 0.000 0.208 121 L C 1.131 177.567 176.870 -0.723 0.000 1.077 121 L CA 1.904 56.332 54.840 -0.687 0.000 0.747 121 L CB -0.533 40.801 42.059 -1.208 0.000 0.896 121 L HN 0.351 nan 8.230 nan 0.000 0.432 122 Y N -1.778 118.491 120.300 -0.051 0.000 2.563 122 Y HA 0.374 4.910 4.550 -0.023 0.000 0.250 122 Y C 1.430 177.433 175.900 0.171 0.000 1.126 122 Y CA -0.683 57.467 58.100 0.083 0.000 1.231 122 Y CB -0.567 37.975 38.460 0.138 0.000 1.288 122 Y HN -0.040 nan 8.280 nan 0.000 0.537 123 G N 0.288 109.081 108.800 -0.012 0.000 2.634 123 G HA2 0.339 4.286 3.960 -0.022 0.000 0.255 123 G HA3 0.339 4.286 3.960 -0.022 0.000 0.255 123 G C 0.067 175.023 174.900 0.094 0.000 1.205 123 G CA -0.021 45.067 45.100 -0.021 0.000 0.884 123 G HN 0.167 nan 8.290 nan 0.000 0.549 124 S N 0.000 115.770 115.700 0.116 0.000 2.498 124 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 124 S CA 0.000 58.256 58.200 0.093 0.000 1.107 124 S CB 0.000 63.265 63.200 0.109 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517