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 3gp4_1_B DATA FIRST_RESID 18 DATA SEQUENCE SLNIKEASEK SGVSADTIRY YERIGLIPPI HRNESGVRKF GAEDLRWILF DATA SEQUENCE TRQMRRAGLS IEALIDYLAL FREGEHTLEA RAELLKKQRI ELKNRIDVMQ DATA SEQUENCE EALDRLDFKI DNYDTHLIPA QEELKDFNVE 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.658 174.600 0.097 0.000 1.055 18 S CA 0.000 58.243 58.200 0.072 0.000 1.107 18 S CB 0.000 63.237 63.200 0.061 0.000 0.593 19 L N 2.262 123.580 121.223 0.159 0.000 2.325 19 L HA 0.579 4.919 4.340 -0.001 0.000 0.278 19 L C 0.244 177.270 176.870 0.259 0.000 1.023 19 L CA -1.027 53.908 54.840 0.159 0.000 0.811 19 L CB 1.309 43.433 42.059 0.109 0.000 1.249 19 L HN 0.924 nan 8.230 nan 0.000 0.431 20 N N 1.505 120.313 118.700 0.179 0.000 2.364 20 N HA 0.113 4.853 4.740 -0.001 0.000 0.264 20 N C 0.703 176.324 175.510 0.186 0.000 1.263 20 N CA -0.432 52.752 53.050 0.223 0.000 0.959 20 N CB 0.971 39.533 38.487 0.125 0.000 1.204 20 N HN 0.716 nan 8.380 nan 0.000 0.550 21 I N -1.052 119.646 120.570 0.214 0.000 2.315 21 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 21 I C 2.218 178.275 176.117 -0.101 0.000 1.117 21 I CA 1.341 62.652 61.300 0.019 0.000 1.404 21 I CB -0.092 38.022 38.000 0.189 0.000 1.071 21 I HN 0.717 nan 8.210 nan 0.000 0.419 22 K N 0.872 121.259 120.400 -0.023 0.000 2.057 22 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 22 K C 1.860 178.427 176.600 -0.056 0.000 1.050 22 K CA 1.708 57.974 56.287 -0.036 0.000 0.935 22 K CB -0.068 32.428 32.500 -0.007 0.000 0.715 22 K HN 0.382 nan 8.250 nan 0.000 0.439 23 E N 0.027 120.203 120.200 -0.041 0.000 2.110 23 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 23 E C 1.921 178.466 176.600 -0.092 0.000 0.988 23 E CA 1.066 57.442 56.400 -0.041 0.000 0.804 23 E CB -0.089 29.609 29.700 -0.004 0.000 0.745 23 E HN 0.442 nan 8.360 nan 0.000 0.458 24 A N 0.767 123.473 122.820 -0.190 0.000 1.930 24 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 24 A C 2.225 179.663 177.584 -0.244 0.000 1.175 24 A CA 1.612 53.458 52.037 -0.318 0.000 0.627 24 A CB -0.479 18.006 19.000 -0.858 0.000 0.815 24 A HN 0.222 nan 8.150 nan 0.000 0.443 25 S N -0.309 115.264 115.700 -0.210 0.000 2.355 25 S HA -0.189 4.281 4.470 -0.001 0.000 0.222 25 S C 1.877 176.423 174.600 -0.089 0.000 1.031 25 S CA 1.641 59.756 58.200 -0.142 0.000 0.993 25 S CB -0.371 62.760 63.200 -0.115 0.000 0.859 25 S HN 0.649 nan 8.310 nan 0.000 0.453 26 E N 0.734 120.890 120.200 -0.073 0.000 2.077 26 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 26 E C 2.162 178.738 176.600 -0.039 0.000 0.989 26 E CA 1.342 57.714 56.400 -0.046 0.000 0.800 26 E CB -0.155 29.524 29.700 -0.035 0.000 0.746 26 E HN 0.546 nan 8.360 nan 0.000 0.452 27 K N 0.880 121.253 120.400 -0.045 0.000 2.057 27 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 27 K C 2.136 178.722 176.600 -0.024 0.000 1.049 27 K CA 1.758 58.027 56.287 -0.031 0.000 0.931 27 K CB -0.016 32.468 32.500 -0.028 0.000 0.714 27 K HN 0.117 nan 8.250 nan 0.000 0.440 28 S N -1.219 114.460 115.700 -0.035 0.000 2.528 28 S HA 0.137 4.607 4.470 -0.001 0.000 0.219 28 S C 1.375 175.972 174.600 -0.005 0.000 0.985 28 S CA 0.333 58.527 58.200 -0.011 0.000 0.914 28 S CB 0.141 63.337 63.200 -0.006 0.000 0.776 28 S HN 0.557 nan 8.310 nan 0.000 0.526 29 G N 0.579 109.366 108.800 -0.021 0.000 2.187 29 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.261 29 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.261 29 G C -0.011 174.875 174.900 -0.022 0.000 1.000 29 G CA 0.371 45.460 45.100 -0.019 0.000 0.718 29 G HN 0.727 nan 8.290 nan 0.000 0.519 30 V N 1.050 120.942 119.914 -0.036 0.000 2.513 30 V HA 0.687 4.806 4.120 -0.001 0.000 0.299 30 V C 1.001 177.036 176.094 -0.098 0.000 1.035 30 V CA -0.225 62.039 62.300 -0.059 0.000 0.889 30 V CB 1.794 33.589 31.823 -0.047 0.000 0.988 30 V HN 0.919 nan 8.190 nan 0.000 0.440 31 S N 3.866 119.502 115.700 -0.106 0.000 2.579 31 S HA 0.366 4.836 4.470 -0.001 0.000 0.275 31 S C 1.424 175.955 174.600 -0.115 0.000 1.345 31 S CA 0.153 58.295 58.200 -0.096 0.000 1.031 31 S CB 1.402 64.551 63.200 -0.084 0.000 0.892 31 S HN 1.193 nan 8.310 nan 0.000 0.529 32 A N 2.109 124.877 122.820 -0.087 0.000 1.917 32 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 32 A C 1.791 179.347 177.584 -0.047 0.000 1.182 32 A CA 2.047 54.042 52.037 -0.069 0.000 0.633 32 A CB -1.162 17.816 19.000 -0.037 0.000 0.819 32 A HN 0.894 nan 8.150 nan 0.000 0.448 33 D N -1.092 119.280 120.400 -0.047 0.000 2.178 33 D HA -0.055 4.584 4.640 -0.001 0.000 0.202 33 D C 1.974 178.246 176.300 -0.046 0.000 0.974 33 D CA 1.594 55.576 54.000 -0.029 0.000 0.841 33 D CB -0.454 40.325 40.800 -0.035 0.000 0.953 33 D HN 0.411 nan 8.370 nan 0.000 0.478 34 T N 0.543 115.018 114.554 -0.132 0.000 2.821 34 T HA -0.018 4.332 4.350 -0.001 0.000 0.267 34 T C 2.148 176.601 174.700 -0.410 0.000 1.046 34 T CA 0.405 62.352 62.100 -0.255 0.000 1.139 34 T CB -0.029 68.629 68.868 -0.351 0.000 0.871 34 T HN 0.160 nan 8.240 nan 0.000 0.454 35 I N 0.720 121.115 120.570 -0.291 0.000 2.226 35 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 35 I C 2.761 178.922 176.117 0.074 0.000 1.100 35 I CA 1.279 62.501 61.300 -0.132 0.000 1.374 35 I CB -0.312 37.645 38.000 -0.072 0.000 1.057 35 I HN 0.144 nan 8.210 nan 0.000 0.413 36 R N -0.194 120.356 120.500 0.082 0.000 2.091 36 R HA -0.247 4.092 4.340 -0.001 0.000 0.238 36 R C 2.411 178.801 176.300 0.151 0.000 1.136 36 R CA 2.011 58.187 56.100 0.126 0.000 0.959 36 R CB -0.688 29.672 30.300 0.099 0.000 0.856 36 R HN 0.368 nan 8.270 nan 0.000 0.437 37 Y N 0.491 120.800 120.300 0.016 0.000 2.163 37 Y HA -0.269 4.281 4.550 -0.001 0.000 0.288 37 Y C 1.946 177.949 175.900 0.171 0.000 1.136 37 Y CA 1.289 59.424 58.100 0.058 0.000 1.147 37 Y CB -0.401 38.070 38.460 0.019 0.000 0.987 37 Y HN -0.017 nan 8.280 nan 0.000 0.509 38 Y N 1.117 121.403 120.300 -0.024 0.000 2.114 38 Y HA -0.266 4.284 4.550 -0.001 0.000 0.282 38 Y C 2.729 178.566 175.900 -0.106 0.000 1.165 38 Y CA 1.595 59.633 58.100 -0.104 0.000 1.148 38 Y CB -1.203 37.289 38.460 0.055 0.000 0.972 38 Y HN 0.374 nan 8.280 nan 0.000 0.504 39 E N 0.219 120.515 120.200 0.160 0.000 2.072 39 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 39 E C 2.505 179.098 176.600 -0.012 0.000 0.985 39 E CA 1.007 57.445 56.400 0.063 0.000 0.801 39 E CB -0.099 29.651 29.700 0.083 0.000 0.750 39 E HN 0.351 nan 8.360 nan 0.000 0.452 40 R N 0.815 121.307 120.500 -0.012 0.000 2.091 40 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 40 R C 2.482 178.735 176.300 -0.079 0.000 1.136 40 R CA 1.927 58.010 56.100 -0.029 0.000 0.959 40 R CB -0.412 29.897 30.300 0.015 0.000 0.856 40 R HN 0.407 nan 8.270 nan 0.000 0.437 41 I N -3.351 117.118 120.570 -0.170 0.000 3.793 41 I HA 0.395 4.564 4.170 -0.001 0.000 0.315 41 I C 0.608 176.643 176.117 -0.137 0.000 1.275 41 I CA 0.518 61.712 61.300 -0.177 0.000 1.214 41 I CB 0.804 38.630 38.000 -0.290 0.000 1.018 41 I HN 0.274 nan 8.210 nan 0.000 0.439 42 G N 2.010 110.737 108.800 -0.123 0.000 2.165 42 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.226 42 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.226 42 G C 0.366 175.193 174.900 -0.122 0.000 1.035 42 G CA 0.345 45.377 45.100 -0.113 0.000 0.744 42 G HN 0.440 nan 8.290 nan 0.000 0.501 43 L N -0.469 120.677 121.223 -0.128 0.000 2.270 43 L HA 0.383 4.722 4.340 -0.001 0.000 0.210 43 L C 1.716 178.519 176.870 -0.112 0.000 1.104 43 L CA 1.208 55.965 54.840 -0.139 0.000 0.804 43 L CB -0.061 41.837 42.059 -0.268 0.000 0.937 43 L HN 0.649 nan 8.230 nan 0.000 0.450 44 I N -4.813 115.701 120.570 -0.092 0.000 2.828 44 I HA 0.555 4.724 4.170 -0.001 0.000 0.302 44 I C -2.711 173.272 176.117 -0.223 0.000 1.101 44 I CA -2.636 58.599 61.300 -0.108 0.000 1.031 44 I CB 1.732 39.823 38.000 0.152 0.000 1.231 44 I HN -0.311 nan 8.210 nan 0.000 0.427 45 P HA 0.256 nan 4.420 nan 0.000 0.271 45 P C -2.579 174.622 177.300 -0.166 0.000 1.233 45 P CA -0.879 62.032 63.100 -0.314 0.000 0.789 45 P CB -0.472 31.024 31.700 -0.340 0.000 0.951 46 P HA 0.050 nan 4.420 nan 0.000 0.265 46 P C -0.381 176.808 177.300 -0.185 0.000 1.193 46 P CA 0.658 63.668 63.100 -0.150 0.000 0.765 46 P CB 0.105 31.711 31.700 -0.157 0.000 0.823 47 I N 3.135 123.587 120.570 -0.198 0.000 2.428 47 I HA 0.191 4.361 4.170 -0.001 0.000 0.296 47 I C 0.995 176.958 176.117 -0.258 0.000 0.985 47 I CA -0.641 60.496 61.300 -0.271 0.000 1.260 47 I CB 0.205 37.913 38.000 -0.486 0.000 1.389 47 I HN 0.436 nan 8.210 nan 0.000 0.484 48 H N 5.194 124.145 119.070 -0.197 0.000 2.897 48 H HA 0.165 4.720 4.556 -0.001 0.000 0.347 48 H C -0.053 175.186 175.328 -0.148 0.000 1.068 48 H CA 0.415 56.383 56.048 -0.135 0.000 1.426 48 H CB 0.515 30.218 29.762 -0.097 0.000 1.410 48 H HN 0.197 nan 8.280 nan 0.000 0.597 49 R N 2.595 123.107 120.500 0.019 0.000 2.387 49 R HA 0.172 4.511 4.340 -0.001 0.000 0.314 49 R C 0.065 176.379 176.300 0.025 0.000 0.958 49 R CA -1.019 55.078 56.100 -0.004 0.000 0.846 49 R CB 0.711 31.000 30.300 -0.018 0.000 1.147 49 R HN 0.814 nan 8.270 nan 0.000 0.447 50 N N 0.789 119.499 118.700 0.017 0.000 2.322 50 N HA -0.020 4.719 4.740 -0.001 0.000 0.270 50 N C 0.537 176.055 175.510 0.014 0.000 1.286 50 N CA -0.241 52.819 53.050 0.017 0.000 0.948 50 N CB 0.478 38.974 38.487 0.014 0.000 1.164 50 N HN 0.449 nan 8.380 nan 0.000 0.551 51 E N -0.863 119.344 120.200 0.012 0.000 2.130 51 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 51 E C 1.154 177.760 176.600 0.009 0.000 0.998 51 E CA 1.776 58.181 56.400 0.010 0.000 0.806 51 E CB -0.119 29.586 29.700 0.008 0.000 0.738 51 E HN 0.576 nan 8.360 nan 0.000 0.459 52 S N -1.472 114.235 115.700 0.011 0.000 2.527 52 S HA 0.119 4.589 4.470 -0.001 0.000 0.222 52 S C 1.325 175.932 174.600 0.012 0.000 0.985 52 S CA 0.565 58.772 58.200 0.012 0.000 0.921 52 S CB 0.800 64.008 63.200 0.014 0.000 0.772 52 S HN 0.531 nan 8.310 nan 0.000 0.529 53 G N 0.491 109.297 108.800 0.011 0.000 2.184 53 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.206 53 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.206 53 G C 0.075 174.981 174.900 0.010 0.000 0.995 53 G CA -0.190 44.915 45.100 0.008 0.000 0.651 53 G HN 0.353 nan 8.290 nan 0.000 0.511 54 V N 1.967 121.891 119.914 0.016 0.000 2.607 54 V HA 0.451 4.570 4.120 -0.001 0.000 0.289 54 V C 1.222 177.323 176.094 0.011 0.000 1.053 54 V CA -0.654 61.661 62.300 0.026 0.000 0.996 54 V CB 1.299 33.146 31.823 0.040 0.000 0.995 54 V HN 0.382 nan 8.190 nan 0.000 0.476 55 R N 3.763 124.269 120.500 0.009 0.000 2.537 55 R HA 0.283 4.622 4.340 -0.001 0.000 0.280 55 R C -0.614 175.650 176.300 -0.060 0.000 1.058 55 R CA -0.203 55.834 56.100 -0.104 0.000 1.057 55 R CB 0.354 30.551 30.300 -0.172 0.000 0.973 55 R HN 0.431 nan 8.270 nan 0.000 0.438 56 K N 3.794 124.095 120.400 -0.165 0.000 2.463 56 K HA 0.305 4.624 4.320 -0.001 0.000 0.255 56 K C -1.000 175.540 176.600 -0.099 0.000 0.942 56 K CA -0.461 55.813 56.287 -0.022 0.000 0.814 56 K CB 1.441 33.948 32.500 0.012 0.000 1.122 56 K HN 0.364 nan 8.250 nan 0.000 0.425 57 F N 0.637 120.630 119.950 0.070 0.000 2.427 57 F HA 0.437 4.963 4.527 -0.001 0.000 0.346 57 F C 1.344 177.188 175.800 0.074 0.000 1.120 57 F CA -0.432 57.620 58.000 0.086 0.000 1.033 57 F CB 1.735 40.783 39.000 0.080 0.000 1.126 57 F HN 0.565 nan 8.300 nan 0.000 0.462 58 G N 0.899 109.834 108.800 0.224 0.000 2.557 58 G HA2 0.480 4.439 3.960 -0.001 0.000 0.302 58 G HA3 0.480 4.439 3.960 -0.001 0.000 0.302 58 G C 0.748 175.751 174.900 0.170 0.000 1.311 58 G CA -0.252 44.941 45.100 0.156 0.000 1.030 58 G HN 0.791 nan 8.290 nan 0.000 0.509 59 A N -0.710 122.183 122.820 0.121 0.000 1.883 59 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 59 A C 2.097 179.755 177.584 0.123 0.000 1.186 59 A CA 2.346 54.446 52.037 0.105 0.000 0.624 59 A CB -0.643 18.398 19.000 0.068 0.000 0.822 59 A HN 0.745 nan 8.150 nan 0.000 0.444 60 E N 0.304 120.593 120.200 0.148 0.000 2.110 60 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 60 E C 1.369 178.157 176.600 0.313 0.000 0.988 60 E CA 1.563 58.078 56.400 0.191 0.000 0.804 60 E CB -0.196 29.644 29.700 0.233 0.000 0.745 60 E HN 0.570 nan 8.360 nan 0.000 0.458 61 D N 0.618 121.206 120.400 0.312 0.000 2.116 61 D HA -0.197 4.443 4.640 -0.001 0.000 0.193 61 D C 2.088 178.601 176.300 0.355 0.000 0.998 61 D CA 1.310 55.536 54.000 0.376 0.000 0.836 61 D CB -0.265 40.776 40.800 0.402 0.000 0.951 61 D HN 0.324 nan 8.370 nan 0.000 0.449 62 L N 0.395 121.772 121.223 0.257 0.000 2.083 62 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 62 L C 2.675 179.627 176.870 0.137 0.000 1.083 62 L CA 0.984 55.926 54.840 0.169 0.000 0.752 62 L CB -0.413 41.708 42.059 0.104 0.000 0.899 62 L HN -0.027 nan 8.230 nan 0.000 0.433 63 R N -0.594 119.962 120.500 0.094 0.000 2.081 63 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 63 R C 2.189 178.469 176.300 -0.035 0.000 1.131 63 R CA 1.883 57.969 56.100 -0.023 0.000 0.960 63 R CB -0.362 29.855 30.300 -0.138 0.000 0.856 63 R HN 0.358 nan 8.270 nan 0.000 0.436 64 W N 0.888 122.225 121.300 0.062 0.000 2.358 64 W HA -0.096 4.563 4.660 -0.001 0.000 0.303 64 W C 2.000 178.602 176.519 0.138 0.000 1.208 64 W CA 0.698 58.093 57.345 0.085 0.000 1.274 64 W CB -0.236 29.243 29.460 0.032 0.000 1.138 64 W HN 0.026 nan 8.180 nan 0.000 0.515 65 I N -0.185 120.606 120.570 0.368 0.000 2.163 65 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 65 I C 2.278 178.546 176.117 0.251 0.000 1.085 65 I CA 1.323 62.828 61.300 0.342 0.000 1.347 65 I CB -0.776 37.399 38.000 0.291 0.000 1.044 65 I HN -0.035 nan 8.210 nan 0.000 0.408 66 L N -0.462 120.866 121.223 0.174 0.000 2.046 66 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 66 L C 2.621 179.553 176.870 0.104 0.000 1.077 66 L CA 1.408 56.316 54.840 0.114 0.000 0.747 66 L CB -0.650 41.452 42.059 0.072 0.000 0.896 66 L HN 0.229 nan 8.230 nan 0.000 0.432 67 F N 1.040 120.957 119.950 -0.055 0.000 2.134 67 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 67 F C 2.452 178.213 175.800 -0.065 0.000 1.097 67 F CA 2.088 60.025 58.000 -0.105 0.000 1.264 67 F CB -0.470 38.391 39.000 -0.232 0.000 1.001 67 F HN -0.051 nan 8.300 nan 0.000 0.479 68 T N 0.977 115.482 114.554 -0.081 0.000 2.708 68 T HA -0.211 4.138 4.350 -0.001 0.000 0.266 68 T C 2.131 176.704 174.700 -0.212 0.000 1.037 68 T CA 1.551 63.478 62.100 -0.288 0.000 1.146 68 T CB -0.416 68.141 68.868 -0.520 0.000 0.865 68 T HN 0.256 nan 8.240 nan 0.000 0.435 69 R N 0.879 121.375 120.500 -0.006 0.000 2.094 69 R HA -0.197 4.143 4.340 -0.001 0.000 0.239 69 R C 2.589 178.874 176.300 -0.025 0.000 1.137 69 R CA 2.051 58.204 56.100 0.089 0.000 0.943 69 R CB -0.362 30.021 30.300 0.137 0.000 0.850 69 R HN 0.492 nan 8.270 nan 0.000 0.433 70 Q N -0.493 119.260 119.800 -0.078 0.000 2.050 70 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 70 Q C 2.075 177.967 176.000 -0.180 0.000 0.980 70 Q CA 1.759 57.497 55.803 -0.109 0.000 0.840 70 Q CB 0.049 28.731 28.738 -0.094 0.000 0.898 70 Q HN 0.316 nan 8.270 nan 0.000 0.424 71 M N -0.023 119.374 119.600 -0.339 0.000 2.175 71 M HA -0.088 4.392 4.480 -0.001 0.000 0.264 71 M C 2.022 178.195 176.300 -0.212 0.000 1.063 71 M CA 1.253 56.338 55.300 -0.359 0.000 1.119 71 M CB -0.832 31.378 32.600 -0.649 0.000 1.377 71 M HN 0.175 nan 8.290 nan 0.000 0.415 72 R N 0.307 120.706 120.500 -0.169 0.000 2.081 72 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 72 R C 2.210 178.483 176.300 -0.044 0.000 1.131 72 R CA 1.293 57.349 56.100 -0.074 0.000 0.960 72 R CB -0.671 29.623 30.300 -0.010 0.000 0.856 72 R HN 0.421 nan 8.270 nan 0.000 0.436 73 R N 0.100 120.575 120.500 -0.043 0.000 2.148 73 R HA 0.029 4.368 4.340 -0.001 0.000 0.227 73 R C 1.941 178.218 176.300 -0.039 0.000 1.103 73 R CA 1.143 57.227 56.100 -0.028 0.000 0.983 73 R CB -0.176 30.112 30.300 -0.019 0.000 0.874 73 R HN 0.149 nan 8.270 nan 0.000 0.451 74 A N -0.128 122.655 122.820 -0.063 0.000 2.235 74 A HA 0.201 4.521 4.320 -0.001 0.000 0.208 74 A C 1.389 178.940 177.584 -0.055 0.000 1.172 74 A CA 0.846 52.847 52.037 -0.061 0.000 0.786 74 A CB -0.181 18.772 19.000 -0.079 0.000 0.804 74 A HN 0.444 nan 8.150 nan 0.000 0.479 75 G N -1.976 106.793 108.800 -0.051 0.000 2.159 75 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.227 75 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.227 75 G C -0.099 174.775 174.900 -0.043 0.000 0.986 75 G CA 0.052 45.130 45.100 -0.037 0.000 0.651 75 G HN 0.338 nan 8.290 nan 0.000 0.523 76 L N 2.438 123.619 121.223 -0.070 0.000 2.410 76 L HA 0.520 4.859 4.340 -0.001 0.000 0.273 76 L C 1.500 178.341 176.870 -0.049 0.000 1.152 76 L CA 0.658 55.455 54.840 -0.071 0.000 0.855 76 L CB 1.201 43.188 42.059 -0.120 0.000 1.129 76 L HN 0.519 nan 8.230 nan 0.000 0.463 77 S N 3.434 119.119 115.700 -0.024 0.000 2.579 77 S HA 0.150 4.620 4.470 -0.001 0.000 0.275 77 S C 1.529 176.128 174.600 -0.001 0.000 1.345 77 S CA -0.212 57.987 58.200 -0.003 0.000 1.031 77 S CB 0.276 63.481 63.200 0.009 0.000 0.892 77 S HN 0.588 nan 8.310 nan 0.000 0.529 78 I N -1.004 119.578 120.570 0.020 0.000 2.264 78 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 78 I C 1.953 178.078 176.117 0.014 0.000 1.111 78 I CA 1.424 62.736 61.300 0.020 0.000 1.382 78 I CB -0.540 37.497 38.000 0.062 0.000 1.060 78 I HN 0.506 nan 8.210 nan 0.000 0.418 79 E N 1.895 122.109 120.200 0.023 0.000 2.106 79 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 79 E C 2.476 179.098 176.600 0.037 0.000 0.984 79 E CA 1.546 57.962 56.400 0.026 0.000 0.806 79 E CB -0.406 29.310 29.700 0.027 0.000 0.750 79 E HN 0.683 nan 8.360 nan 0.000 0.458 80 A N 1.115 123.957 122.820 0.036 0.000 1.930 80 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 80 A C 2.374 180.018 177.584 0.099 0.000 1.175 80 A CA 0.956 53.028 52.037 0.057 0.000 0.627 80 A CB -0.611 18.409 19.000 0.033 0.000 0.815 80 A HN 0.165 nan 8.150 nan 0.000 0.443 81 L N -0.705 120.560 121.223 0.070 0.000 2.109 81 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 81 L C 2.434 179.394 176.870 0.151 0.000 1.086 81 L CA 0.879 55.792 54.840 0.123 0.000 0.760 81 L CB -0.438 41.629 42.059 0.013 0.000 0.910 81 L HN 0.358 nan 8.230 nan 0.000 0.437 82 I N 0.045 120.653 120.570 0.062 0.000 2.163 82 I HA -0.343 3.827 4.170 -0.001 0.000 0.243 82 I C 2.087 178.238 176.117 0.056 0.000 1.085 82 I CA 1.434 62.750 61.300 0.027 0.000 1.347 82 I CB -0.371 37.625 38.000 -0.006 0.000 1.044 82 I HN 0.265 nan 8.210 nan 0.000 0.408 83 D N -0.152 120.297 120.400 0.083 0.000 2.123 83 D HA -0.245 4.395 4.640 -0.001 0.000 0.196 83 D C 1.928 178.311 176.300 0.139 0.000 0.992 83 D CA 1.333 55.387 54.000 0.090 0.000 0.833 83 D CB -0.360 40.497 40.800 0.095 0.000 0.954 83 D HN 0.358 nan 8.370 nan 0.000 0.455 84 Y N 0.782 121.138 120.300 0.092 0.000 2.181 84 Y HA -0.153 4.397 4.550 -0.001 0.000 0.288 84 Y C 2.102 178.107 175.900 0.176 0.000 1.146 84 Y CA 1.024 59.216 58.100 0.153 0.000 1.164 84 Y CB -0.420 38.176 38.460 0.227 0.000 0.982 84 Y HN -0.032 nan 8.280 nan 0.000 0.515 85 L N 0.554 121.852 121.223 0.124 0.000 2.046 85 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 85 L C 2.431 179.232 176.870 -0.115 0.000 1.077 85 L CA 2.102 56.851 54.840 -0.152 0.000 0.747 85 L CB -1.305 40.561 42.059 -0.322 0.000 0.896 85 L HN 0.238 nan 8.230 nan 0.000 0.432 86 A N -0.386 122.395 122.820 -0.064 0.000 1.908 86 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 86 A C 2.260 179.808 177.584 -0.060 0.000 1.181 86 A CA 2.121 54.125 52.037 -0.056 0.000 0.627 86 A CB -0.957 18.024 19.000 -0.031 0.000 0.818 86 A HN 0.517 nan 8.150 nan 0.000 0.445 87 L N -2.176 119.007 121.223 -0.068 0.000 2.046 87 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 87 L C 2.482 179.259 176.870 -0.154 0.000 1.077 87 L CA 1.645 56.415 54.840 -0.118 0.000 0.747 87 L CB -0.571 41.427 42.059 -0.101 0.000 0.896 87 L HN 0.531 nan 8.230 nan 0.000 0.432 88 F N 0.965 120.730 119.950 -0.308 0.000 2.126 88 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 88 F C 2.662 178.358 175.800 -0.174 0.000 1.096 88 F CA 1.538 59.381 58.000 -0.262 0.000 1.255 88 F CB -0.103 38.749 39.000 -0.246 0.000 0.997 88 F HN -0.140 nan 8.300 nan 0.000 0.479 89 R N 0.050 120.543 120.500 -0.012 0.000 2.189 89 R HA -0.095 4.244 4.340 -0.001 0.000 0.218 89 R C 1.881 178.104 176.300 -0.129 0.000 1.074 89 R CA 0.994 57.050 56.100 -0.073 0.000 0.991 89 R CB -0.324 29.953 30.300 -0.038 0.000 0.883 89 R HN 0.303 nan 8.270 nan 0.000 0.457 90 E N 0.251 120.369 120.200 -0.137 0.000 2.338 90 E HA -0.015 4.334 4.350 -0.001 0.000 0.197 90 E C 1.126 177.642 176.600 -0.140 0.000 1.007 90 E CA 0.914 57.252 56.400 -0.104 0.000 0.849 90 E CB 0.039 29.664 29.700 -0.124 0.000 0.774 90 E HN 0.442 nan 8.360 nan 0.000 0.506 91 G N 1.169 109.811 108.800 -0.262 0.000 2.545 91 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 91 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 91 G C 0.514 175.268 174.900 -0.243 0.000 1.314 91 G CA 0.033 44.978 45.100 -0.257 0.000 0.906 91 G HN 0.203 nan 8.290 nan 0.000 0.563 92 E N 0.090 120.208 120.200 -0.137 0.000 2.265 92 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 92 E C 1.917 178.481 176.600 -0.060 0.000 0.996 92 E CA 1.619 57.961 56.400 -0.097 0.000 0.832 92 E CB -0.213 29.458 29.700 -0.048 0.000 0.756 92 E HN 0.790 nan 8.360 nan 0.000 0.491 93 H N -0.608 118.423 119.070 -0.064 0.000 2.546 93 H HA 0.015 4.570 4.556 -0.001 0.000 0.277 93 H C 1.803 177.110 175.328 -0.034 0.000 1.004 93 H CA 1.518 57.540 56.048 -0.042 0.000 1.231 93 H CB -0.204 29.536 29.762 -0.037 0.000 1.382 93 H HN 0.037 nan 8.280 nan 0.000 0.580 94 T N -1.996 112.287 114.554 -0.452 0.000 3.122 94 T HA 0.193 4.542 4.350 -0.001 0.000 0.250 94 T C 1.595 176.216 174.700 -0.132 0.000 1.067 94 T CA -0.190 61.729 62.100 -0.302 0.000 0.966 94 T CB -0.350 68.296 68.868 -0.370 0.000 1.002 94 T HN 0.337 nan 8.240 nan 0.000 0.542 95 L N 0.797 121.963 121.223 -0.095 0.000 2.013 95 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 95 L C 2.959 179.833 176.870 0.007 0.000 1.073 95 L CA 1.916 56.736 54.840 -0.034 0.000 0.753 95 L CB -0.539 41.507 42.059 -0.022 0.000 0.890 95 L HN 0.368 nan 8.230 nan 0.000 0.432 96 E N -0.235 119.969 120.200 0.006 0.000 2.077 96 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 96 E C 2.274 178.894 176.600 0.033 0.000 0.989 96 E CA 1.109 57.523 56.400 0.023 0.000 0.800 96 E CB -0.154 29.559 29.700 0.022 0.000 0.746 96 E HN 0.522 nan 8.360 nan 0.000 0.452 97 A N 1.294 124.128 122.820 0.022 0.000 1.969 97 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 97 A C 2.023 179.653 177.584 0.075 0.000 1.169 97 A CA 0.999 53.059 52.037 0.037 0.000 0.635 97 A CB -0.269 18.742 19.000 0.019 0.000 0.810 97 A HN 0.069 nan 8.150 nan 0.000 0.445 98 R N -0.574 119.976 120.500 0.083 0.000 2.075 98 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 98 R C 2.507 178.942 176.300 0.226 0.000 1.126 98 R CA 1.134 57.355 56.100 0.202 0.000 0.963 98 R CB -0.427 29.974 30.300 0.168 0.000 0.858 98 R HN 0.499 nan 8.270 nan 0.000 0.435 99 A N 1.329 124.233 122.820 0.139 0.000 1.902 99 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 99 A C 1.896 179.529 177.584 0.082 0.000 1.181 99 A CA 1.343 53.442 52.037 0.103 0.000 0.623 99 A CB -0.237 18.804 19.000 0.068 0.000 0.818 99 A HN 0.152 nan 8.150 nan 0.000 0.443 100 E N -0.221 120.024 120.200 0.074 0.000 2.077 100 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 100 E C 2.071 178.710 176.600 0.066 0.000 0.989 100 E CA 1.075 57.510 56.400 0.059 0.000 0.800 100 E CB -0.633 29.097 29.700 0.050 0.000 0.746 100 E HN 0.679 nan 8.360 nan 0.000 0.452 101 L N 0.531 121.811 121.223 0.096 0.000 1.989 101 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 101 L C 2.373 179.283 176.870 0.067 0.000 1.071 101 L CA 1.213 56.113 54.840 0.101 0.000 0.749 101 L CB -0.233 41.928 42.059 0.171 0.000 0.890 101 L HN 0.113 nan 8.230 nan 0.000 0.431 102 L N -0.309 120.954 121.223 0.065 0.000 2.083 102 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 102 L C 2.662 179.535 176.870 0.006 0.000 1.083 102 L CA 1.377 56.216 54.840 -0.002 0.000 0.752 102 L CB -0.536 41.510 42.059 -0.022 0.000 0.899 102 L HN 0.262 nan 8.230 nan 0.000 0.433 103 K N 0.213 120.628 120.400 0.024 0.000 2.097 103 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 103 K C 2.154 178.762 176.600 0.013 0.000 1.049 103 K CA 1.239 57.536 56.287 0.017 0.000 0.933 103 K CB -0.008 32.506 32.500 0.023 0.000 0.717 103 K HN 0.268 nan 8.250 nan 0.000 0.442 104 K N 0.429 120.840 120.400 0.018 0.000 2.057 104 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 104 K C 2.205 178.808 176.600 0.005 0.000 1.049 104 K CA 1.037 57.332 56.287 0.014 0.000 0.931 104 K CB 0.030 32.543 32.500 0.022 0.000 0.714 104 K HN 0.104 nan 8.250 nan 0.000 0.440 105 Q N 0.560 120.360 119.800 -0.000 0.000 2.124 105 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 105 Q C 2.120 178.108 176.000 -0.020 0.000 0.977 105 Q CA 1.050 56.843 55.803 -0.016 0.000 0.850 105 Q CB -0.245 28.473 28.738 -0.033 0.000 0.901 105 Q HN 0.208 nan 8.270 nan 0.000 0.429 106 R N 0.951 121.441 120.500 -0.016 0.000 2.080 106 R HA -0.085 4.254 4.340 -0.001 0.000 0.236 106 R C 2.248 178.542 176.300 -0.010 0.000 1.137 106 R CA 1.140 57.231 56.100 -0.014 0.000 0.943 106 R CB -0.632 29.663 30.300 -0.008 0.000 0.846 106 R HN 0.305 nan 8.270 nan 0.000 0.431 107 I N 0.697 121.264 120.570 -0.005 0.000 2.226 107 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 107 I C 2.240 178.353 176.117 -0.005 0.000 1.100 107 I CA 1.509 62.807 61.300 -0.003 0.000 1.374 107 I CB -0.261 37.740 38.000 0.001 0.000 1.057 107 I HN 0.269 nan 8.210 nan 0.000 0.413 108 E N 0.362 120.558 120.200 -0.007 0.000 2.077 108 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 108 E C 2.039 178.632 176.600 -0.013 0.000 0.989 108 E CA 1.204 57.599 56.400 -0.008 0.000 0.800 108 E CB -0.124 29.571 29.700 -0.008 0.000 0.746 108 E HN 0.267 nan 8.360 nan 0.000 0.452 109 L N 1.475 122.688 121.223 -0.018 0.000 2.027 109 L HA -0.172 4.168 4.340 -0.001 0.000 0.206 109 L C 2.120 178.980 176.870 -0.017 0.000 1.074 109 L CA 1.878 56.705 54.840 -0.022 0.000 0.745 109 L CB -0.460 41.580 42.059 -0.031 0.000 0.898 109 L HN -0.116 nan 8.230 nan 0.000 0.433 110 K N 0.072 120.464 120.400 -0.013 0.000 2.063 110 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 110 K C 1.871 178.466 176.600 -0.008 0.000 1.048 110 K CA 1.834 58.115 56.287 -0.010 0.000 0.928 110 K CB -0.457 32.039 32.500 -0.007 0.000 0.713 110 K HN 0.400 nan 8.250 nan 0.000 0.442 111 N N 0.611 119.307 118.700 -0.008 0.000 2.104 111 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 111 N C 1.735 177.241 175.510 -0.007 0.000 1.024 111 N CA 1.343 54.390 53.050 -0.006 0.000 0.853 111 N CB -0.211 38.273 38.487 -0.005 0.000 1.008 111 N HN 0.271 nan 8.380 nan 0.000 0.424 112 R N 0.499 120.993 120.500 -0.009 0.000 2.081 112 R HA 0.026 4.365 4.340 -0.001 0.000 0.235 112 R C 2.287 178.581 176.300 -0.010 0.000 1.131 112 R CA 0.835 56.929 56.100 -0.010 0.000 0.960 112 R CB -0.377 29.915 30.300 -0.013 0.000 0.856 112 R HN 0.269 nan 8.270 nan 0.000 0.436 113 I N 1.103 121.667 120.570 -0.011 0.000 2.163 113 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 113 I C 1.608 177.721 176.117 -0.007 0.000 1.085 113 I CA 1.344 62.638 61.300 -0.009 0.000 1.347 113 I CB -0.415 37.579 38.000 -0.010 0.000 1.044 113 I HN 0.122 nan 8.210 nan 0.000 0.408 114 D N 0.539 120.935 120.400 -0.006 0.000 2.117 114 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 114 D C 2.351 178.648 176.300 -0.005 0.000 0.987 114 D CA 1.037 55.034 54.000 -0.005 0.000 0.829 114 D CB -0.343 40.454 40.800 -0.005 0.000 0.961 114 D HN 0.131 nan 8.370 nan 0.000 0.460 115 V N 0.816 120.727 119.914 -0.005 0.000 2.255 115 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 115 V C 2.539 178.631 176.094 -0.004 0.000 1.051 115 V CA 1.562 63.859 62.300 -0.005 0.000 1.018 115 V CB -0.411 31.409 31.823 -0.005 0.000 0.641 115 V HN 0.184 nan 8.190 nan 0.000 0.445 116 M N -0.777 118.820 119.600 -0.004 0.000 2.149 116 M HA -0.251 4.228 4.480 -0.001 0.000 0.261 116 M C 2.323 178.623 176.300 -0.001 0.000 1.064 116 M CA 2.064 57.362 55.300 -0.003 0.000 1.102 116 M CB -0.358 32.239 32.600 -0.005 0.000 1.369 116 M HN 0.315 nan 8.290 nan 0.000 0.408 117 Q N 0.682 120.482 119.800 -0.001 0.000 2.119 117 Q HA -0.161 4.178 4.340 -0.001 0.000 0.201 117 Q C 1.552 177.554 176.000 0.003 0.000 0.972 117 Q CA 1.716 57.520 55.803 0.001 0.000 0.847 117 Q CB -0.032 28.706 28.738 0.000 0.000 0.903 117 Q HN 0.497 nan 8.270 nan 0.000 0.433 118 E N -0.463 119.737 120.200 -0.000 0.000 2.085 118 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 118 E C 1.826 178.427 176.600 0.003 0.000 0.994 118 E CA 1.128 57.527 56.400 -0.002 0.000 0.801 118 E CB -0.233 29.462 29.700 -0.007 0.000 0.743 118 E HN 0.503 nan 8.360 nan 0.000 0.453 119 A N 0.815 123.637 122.820 0.005 0.000 1.902 119 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 119 A C 2.133 179.728 177.584 0.018 0.000 1.181 119 A CA 0.991 53.035 52.037 0.011 0.000 0.623 119 A CB -0.488 18.516 19.000 0.007 0.000 0.818 119 A HN 0.236 nan 8.150 nan 0.000 0.443 120 L N 0.099 121.331 121.223 0.015 0.000 2.046 120 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 120 L C 1.631 178.521 176.870 0.033 0.000 1.077 120 L CA 2.418 57.269 54.840 0.018 0.000 0.747 120 L CB -0.596 41.470 42.059 0.011 0.000 0.896 120 L HN 0.326 nan 8.230 nan 0.000 0.432 121 D N -0.650 119.769 120.400 0.032 0.000 2.123 121 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 121 D C 2.271 178.618 176.300 0.079 0.000 0.992 121 D CA 1.405 55.433 54.000 0.048 0.000 0.833 121 D CB -0.115 40.701 40.800 0.026 0.000 0.954 121 D HN 0.308 nan 8.370 nan 0.000 0.455 122 R N 0.227 120.762 120.500 0.057 0.000 2.073 122 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 122 R C 2.167 178.549 176.300 0.137 0.000 1.134 122 R CA 0.798 56.949 56.100 0.084 0.000 0.952 122 R CB -0.600 29.724 30.300 0.041 0.000 0.850 122 R HN 0.062 nan 8.270 nan 0.000 0.433 123 L N 1.260 122.535 121.223 0.087 0.000 2.042 123 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 123 L C 1.326 178.243 176.870 0.079 0.000 1.076 123 L CA 1.989 56.871 54.840 0.070 0.000 0.749 123 L CB -0.725 41.353 42.059 0.031 0.000 0.893 123 L HN 0.249 nan 8.230 nan 0.000 0.432 124 D N -1.401 119.050 120.400 0.084 0.000 2.117 124 D HA -0.242 4.397 4.640 -0.001 0.000 0.197 124 D C 2.045 178.412 176.300 0.111 0.000 0.987 124 D CA 1.254 55.299 54.000 0.076 0.000 0.829 124 D CB -0.267 40.576 40.800 0.071 0.000 0.961 124 D HN 0.363 nan 8.370 nan 0.000 0.460 125 F N 1.842 121.804 119.950 0.021 0.000 2.102 125 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 125 F C 1.986 177.818 175.800 0.053 0.000 1.105 125 F CA 1.258 59.277 58.000 0.033 0.000 1.239 125 F CB 0.125 39.146 39.000 0.035 0.000 0.991 125 F HN -0.229 nan 8.300 nan 0.000 0.474 126 K N 0.651 121.167 120.400 0.194 0.000 2.057 126 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 126 K C 2.227 178.900 176.600 0.120 0.000 1.049 126 K CA 1.775 58.151 56.287 0.148 0.000 0.931 126 K CB -1.009 31.610 32.500 0.199 0.000 0.714 126 K HN 0.388 nan 8.250 nan 0.000 0.440 127 I N 1.177 121.778 120.570 0.052 0.000 2.179 127 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 127 I C 2.227 178.333 176.117 -0.019 0.000 1.088 127 I CA 1.522 62.830 61.300 0.012 0.000 1.357 127 I CB -0.322 37.660 38.000 -0.030 0.000 1.051 127 I HN 0.171 nan 8.210 nan 0.000 0.409 128 D N 0.920 121.266 120.400 -0.089 0.000 2.133 128 D HA -0.243 4.396 4.640 -0.001 0.000 0.195 128 D C 1.947 178.088 176.300 -0.264 0.000 0.997 128 D CA 1.549 55.444 54.000 -0.175 0.000 0.840 128 D CB -0.030 40.647 40.800 -0.205 0.000 0.947 128 D HN 0.164 nan 8.370 nan 0.000 0.452 129 N N -0.914 117.612 118.700 -0.290 0.000 2.069 129 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 129 N C 1.671 177.030 175.510 -0.252 0.000 1.031 129 N CA 0.941 53.814 53.050 -0.296 0.000 0.852 129 N CB -0.511 37.801 38.487 -0.291 0.000 1.018 129 N HN 0.380 nan 8.380 nan 0.000 0.423 130 Y N 1.619 121.799 120.300 -0.199 0.000 2.145 130 Y HA -0.153 4.397 4.550 -0.001 0.000 0.286 130 Y C 2.219 178.016 175.900 -0.173 0.000 1.145 130 Y CA 1.319 59.326 58.100 -0.156 0.000 1.148 130 Y CB -0.320 38.077 38.460 -0.104 0.000 0.981 130 Y HN 0.050 nan 8.280 nan 0.000 0.507 131 D N -1.329 119.058 120.400 -0.022 0.000 2.117 131 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 131 D C 2.063 178.267 176.300 -0.159 0.000 0.982 131 D CA 1.881 55.836 54.000 -0.075 0.000 0.828 131 D CB -0.361 40.392 40.800 -0.078 0.000 0.967 131 D HN 0.292 nan 8.370 nan 0.000 0.464 132 T N -0.992 113.384 114.554 -0.297 0.000 2.939 132 T HA 0.024 4.374 4.350 -0.001 0.000 0.254 132 T C 1.434 175.865 174.700 -0.449 0.000 1.041 132 T CA 0.868 62.709 62.100 -0.432 0.000 1.142 132 T CB 0.085 68.538 68.868 -0.692 0.000 0.874 132 T HN 0.300 nan 8.240 nan 0.000 0.452 133 H N -0.322 118.543 119.070 -0.343 0.000 2.338 133 H HA 0.393 4.948 4.556 -0.001 0.000 0.291 133 H C 2.067 177.046 175.328 -0.581 0.000 0.989 133 H CA -0.008 55.666 56.048 -0.624 0.000 1.281 133 H CB 0.247 29.290 29.762 -1.199 0.000 1.484 133 H HN 0.009 nan 8.280 nan 0.000 0.576 134 L N 0.530 121.508 121.223 -0.407 0.000 2.044 134 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 134 L C 2.139 178.904 176.870 -0.175 0.000 1.075 134 L CA 1.164 55.791 54.840 -0.355 0.000 0.747 134 L CB -0.305 41.431 42.059 -0.537 0.000 0.903 134 L HN 0.290 nan 8.230 nan 0.000 0.435 135 I N -0.025 120.475 120.570 -0.117 0.000 2.202 135 I HA -0.172 3.997 4.170 -0.001 0.000 0.242 135 I C -0.221 175.879 176.117 -0.029 0.000 1.091 135 I CA 1.313 62.592 61.300 -0.035 0.000 1.368 135 I CB -1.295 36.711 38.000 0.010 0.000 1.058 135 I HN 0.181 nan 8.210 nan 0.000 0.410 136 P HA -0.137 nan 4.420 nan 0.000 0.216 136 P C 1.337 178.646 177.300 0.015 0.000 1.153 136 P CA 1.556 64.650 63.100 -0.009 0.000 0.848 136 P CB 0.014 31.709 31.700 -0.008 0.000 0.787 137 A N -1.034 121.800 122.820 0.023 0.000 2.119 137 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 137 A C 0.754 178.364 177.584 0.043 0.000 1.152 137 A CA 0.593 52.673 52.037 0.071 0.000 0.708 137 A CB -0.812 18.293 19.000 0.175 0.000 0.805 137 A HN 0.094 nan 8.150 nan 0.000 0.460 138 Q N 0.101 119.908 119.800 0.011 0.000 2.452 138 Q HA -0.146 4.194 4.340 -0.001 0.000 0.318 138 Q C -0.963 175.046 176.000 0.014 0.000 1.386 138 Q CA 1.144 56.952 55.803 0.008 0.000 0.872 138 Q CB -1.471 27.276 28.738 0.015 0.000 1.151 138 Q HN 0.778 nan 8.270 nan 0.000 0.417 139 E N 0.208 120.410 120.200 0.004 0.000 2.340 139 E HA 0.361 4.710 4.350 -0.001 0.000 0.273 139 E C 0.018 176.600 176.600 -0.029 0.000 0.891 139 E CA -0.794 55.620 56.400 0.023 0.000 0.757 139 E CB 1.313 31.076 29.700 0.105 0.000 1.231 139 E HN 0.049 nan 8.360 nan 0.000 0.439 140 E N 1.213 121.404 120.200 -0.015 0.000 2.392 140 E HA 0.011 4.360 4.350 -0.001 0.000 0.259 140 E C 1.066 177.654 176.600 -0.020 0.000 1.108 140 E CA -0.264 56.109 56.400 -0.044 0.000 0.916 140 E CB 1.005 30.700 29.700 -0.009 0.000 0.989 140 E HN 0.343 nan 8.360 nan 0.000 0.432 141 L N 2.695 123.884 121.223 -0.057 0.000 2.042 141 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 141 L C 2.237 179.156 176.870 0.081 0.000 1.076 141 L CA 2.158 57.000 54.840 0.004 0.000 0.749 141 L CB -0.512 41.538 42.059 -0.015 0.000 0.893 141 L HN 0.556 nan 8.230 nan 0.000 0.432 142 K N -0.371 120.057 120.400 0.047 0.000 1.987 142 K HA -0.246 4.074 4.320 -0.001 0.000 0.216 142 K C 1.793 178.418 176.600 0.041 0.000 1.051 142 K CA 2.180 58.491 56.287 0.041 0.000 0.942 142 K CB -0.440 32.076 32.500 0.026 0.000 0.722 142 K HN 0.358 nan 8.250 nan 0.000 0.444 143 D N 0.008 120.434 120.400 0.042 0.000 2.230 143 D HA -0.256 4.383 4.640 -0.001 0.000 0.189 143 D C 1.738 178.067 176.300 0.048 0.000 1.006 143 D CA 1.814 55.838 54.000 0.040 0.000 0.853 143 D CB -0.640 40.192 40.800 0.054 0.000 0.959 143 D HN 0.319 nan 8.370 nan 0.000 0.449 144 F N 1.597 121.513 119.950 -0.057 0.000 2.134 144 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 144 F C 2.024 177.776 175.800 -0.079 0.000 1.097 144 F CA 1.284 59.240 58.000 -0.072 0.000 1.264 144 F CB -0.219 38.726 39.000 -0.092 0.000 1.001 144 F HN -0.154 nan 8.300 nan 0.000 0.479 145 N N 0.693 119.402 118.700 0.015 0.000 2.069 145 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 145 N C 2.194 177.606 175.510 -0.162 0.000 1.031 145 N CA 1.983 54.990 53.050 -0.072 0.000 0.852 145 N CB -1.075 37.430 38.487 0.031 0.000 1.018 145 N HN 0.451 nan 8.380 nan 0.000 0.423 146 V N -0.813 119.034 119.914 -0.112 0.000 2.216 146 V HA -0.150 3.970 4.120 -0.001 0.000 0.242 146 V C 0.625 176.624 176.094 -0.158 0.000 1.042 146 V CA 1.078 63.315 62.300 -0.106 0.000 0.991 146 V CB -0.863 30.924 31.823 -0.060 0.000 0.633 146 V HN 0.462 nan 8.190 nan 0.000 0.449 147 E N 0.000 120.098 120.200 -0.169 0.000 2.725 147 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 147 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 147 E CB 0.000 29.528 29.700 -0.287 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440