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 3eby_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVAQVAQSAI DDFNAAYGLC LDDDRLEQWP TLFVDDCLYQ VIARENVDNG DATA SEQUENCE LPAAVXYCDS KGXLADRVVA LRKANXXXXH FNRHLIGRAV ITGVEGDQVS DATA SEQUENCE AEASYVVFQT RNDGETRIYN AGKYVDRFDL SGGTVRLKSR TCIYDTLRIA DATA SEQUENCE TLLATPI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.593 176.600 -0.011 0.000 1.382 6 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 6 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 7 V N 1.643 121.550 119.914 -0.011 0.000 2.515 7 V HA 0.035 4.156 4.120 0.002 0.000 0.250 7 V C 2.934 179.016 176.094 -0.019 0.000 1.058 7 V CA 2.478 64.769 62.300 -0.015 0.000 1.064 7 V CB -0.305 31.511 31.823 -0.012 0.000 0.675 7 V HN 0.792 nan 8.190 nan 0.000 0.461 8 A N -0.469 122.341 122.820 -0.016 0.000 1.873 8 A HA -0.249 4.073 4.320 0.002 0.000 0.215 8 A C 2.343 179.913 177.584 -0.023 0.000 1.186 8 A CA 2.103 54.128 52.037 -0.019 0.000 0.616 8 A CB -0.706 18.286 19.000 -0.012 0.000 0.823 8 A HN 0.473 nan 8.150 nan 0.000 0.442 9 Q N -0.419 119.371 119.800 -0.018 0.000 2.135 9 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 9 Q C 2.159 178.144 176.000 -0.025 0.000 0.981 9 Q CA 2.013 57.805 55.803 -0.018 0.000 0.856 9 Q CB -0.988 27.743 28.738 -0.012 0.000 0.902 9 Q HN 0.563 nan 8.270 nan 0.000 0.425 10 V N 0.927 120.826 119.914 -0.026 0.000 2.307 10 V HA -0.170 3.951 4.120 0.002 0.000 0.245 10 V C 2.736 178.801 176.094 -0.049 0.000 1.045 10 V CA 1.966 64.247 62.300 -0.031 0.000 1.024 10 V CB -1.466 30.342 31.823 -0.025 0.000 0.651 10 V HN 0.681 nan 8.190 nan 0.000 0.449 11 A N -0.461 122.325 122.820 -0.057 0.000 1.902 11 A HA -0.303 4.019 4.320 0.002 0.000 0.217 11 A C 2.183 179.699 177.584 -0.114 0.000 1.181 11 A CA 2.210 54.193 52.037 -0.091 0.000 0.623 11 A CB -0.582 18.370 19.000 -0.079 0.000 0.818 11 A HN 0.552 nan 8.150 nan 0.000 0.443 12 Q N 0.326 120.081 119.800 -0.076 0.000 2.030 12 Q HA -0.147 4.195 4.340 0.002 0.000 0.204 12 Q C 2.239 178.199 176.000 -0.066 0.000 0.986 12 Q CA 2.549 58.312 55.803 -0.067 0.000 0.843 12 Q CB -0.517 28.201 28.738 -0.034 0.000 0.904 12 Q HN 0.549 nan 8.270 nan 0.000 0.420 13 S N 0.092 115.763 115.700 -0.049 0.000 2.368 13 S HA -0.132 4.340 4.470 0.002 0.000 0.225 13 S C 1.939 176.512 174.600 -0.046 0.000 1.030 13 S CA 0.951 59.130 58.200 -0.035 0.000 0.999 13 S CB -0.689 62.498 63.200 -0.022 0.000 0.844 13 S HN 0.605 nan 8.310 nan 0.000 0.459 14 A N 1.396 124.172 122.820 -0.073 0.000 1.908 14 A HA -0.093 4.229 4.320 0.002 0.000 0.218 14 A C 2.089 179.593 177.584 -0.133 0.000 1.181 14 A CA 1.388 53.374 52.037 -0.085 0.000 0.627 14 A CB -0.705 18.230 19.000 -0.109 0.000 0.818 14 A HN 0.492 nan 8.150 nan 0.000 0.445 15 I N -0.469 119.947 120.570 -0.257 0.000 2.286 15 I HA -0.178 3.994 4.170 0.002 0.000 0.245 15 I C 1.810 177.858 176.117 -0.116 0.000 1.104 15 I CA 1.273 62.318 61.300 -0.424 0.000 1.397 15 I CB -0.381 37.256 38.000 -0.605 0.000 1.072 15 I HN 0.235 nan 8.210 nan 0.000 0.417 16 D N 0.874 121.243 120.400 -0.051 0.000 2.144 16 D HA -0.176 4.465 4.640 0.002 0.000 0.199 16 D C 1.719 178.053 176.300 0.057 0.000 0.984 16 D CA 1.231 55.247 54.000 0.027 0.000 0.834 16 D CB -0.312 40.501 40.800 0.022 0.000 0.955 16 D HN 0.281 nan 8.370 nan 0.000 0.465 17 D N -0.066 120.357 120.400 0.038 0.000 2.097 17 D HA -0.140 4.502 4.640 0.002 0.000 0.195 17 D C 1.834 178.174 176.300 0.066 0.000 0.989 17 D CA 0.363 54.388 54.000 0.043 0.000 0.827 17 D CB -0.526 40.290 40.800 0.026 0.000 0.966 17 D HN 0.167 nan 8.370 nan 0.000 0.456 18 F N 1.997 121.922 119.950 -0.042 0.000 2.091 18 F HA -0.244 4.285 4.527 0.002 0.000 0.299 18 F C 1.926 177.757 175.800 0.052 0.000 1.103 18 F CA 1.410 59.407 58.000 -0.004 0.000 1.228 18 F CB -0.259 38.715 39.000 -0.042 0.000 0.984 18 F HN -0.131 nan 8.300 nan 0.000 0.477 19 N N 0.694 119.565 118.700 0.286 0.000 2.120 19 N HA -0.136 4.605 4.740 0.002 0.000 0.188 19 N C 2.022 177.615 175.510 0.138 0.000 1.024 19 N CA 1.450 54.630 53.050 0.218 0.000 0.852 19 N CB -0.913 37.715 38.487 0.235 0.000 1.003 19 N HN 0.437 nan 8.380 nan 0.000 0.424 20 A N 0.883 123.762 122.820 0.098 0.000 1.883 20 A HA -0.037 4.284 4.320 0.002 0.000 0.217 20 A C 2.315 179.911 177.584 0.020 0.000 1.186 20 A CA 2.126 54.207 52.037 0.073 0.000 0.624 20 A CB -0.870 18.162 19.000 0.055 0.000 0.822 20 A HN 0.327 nan 8.150 nan 0.000 0.444 21 A N -2.043 120.752 122.820 -0.042 0.000 1.968 21 A HA 0.006 4.327 4.320 0.002 0.000 0.217 21 A C 2.090 179.589 177.584 -0.143 0.000 1.169 21 A CA 1.459 53.435 52.037 -0.101 0.000 0.638 21 A CB -0.685 18.228 19.000 -0.145 0.000 0.812 21 A HN 0.709 nan 8.150 nan 0.000 0.446 22 Y N 0.812 120.917 120.300 -0.325 0.000 2.145 22 Y HA -0.050 4.501 4.550 0.002 0.000 0.286 22 Y C 2.430 178.192 175.900 -0.229 0.000 1.145 22 Y CA 1.577 59.490 58.100 -0.312 0.000 1.148 22 Y CB -0.738 37.506 38.460 -0.359 0.000 0.981 22 Y HN 0.229 nan 8.280 nan 0.000 0.507 23 G N 0.338 109.147 108.800 0.016 0.000 2.418 23 G HA2 -0.244 3.718 3.960 0.002 0.000 0.217 23 G HA3 -0.244 3.718 3.960 0.002 0.000 0.217 23 G C 1.703 176.495 174.900 -0.180 0.000 1.158 23 G CA 1.176 46.158 45.100 -0.197 0.000 0.771 23 G HN 0.458 nan 8.290 nan 0.000 0.545 24 L N 0.079 121.253 121.223 -0.082 0.000 2.109 24 L HA -0.076 4.266 4.340 0.002 0.000 0.207 24 L C 3.076 179.887 176.870 -0.098 0.000 1.086 24 L CA 0.919 55.724 54.840 -0.058 0.000 0.760 24 L CB -0.427 41.612 42.059 -0.034 0.000 0.910 24 L HN 0.468 nan 8.230 nan 0.000 0.437 25 C N 0.444 119.655 119.300 -0.148 0.000 2.413 25 C HA -0.198 4.263 4.460 0.002 0.000 0.276 25 C C 2.677 177.564 174.990 -0.171 0.000 1.236 25 C CA 0.898 59.824 59.018 -0.153 0.000 1.735 25 C CB -0.814 26.817 27.740 -0.182 0.000 2.031 25 C HN 0.445 nan 8.230 nan 0.000 0.474 26 L N 0.613 121.677 121.223 -0.265 0.000 2.072 26 L HA -0.042 4.299 4.340 0.002 0.000 0.205 26 L C 2.509 179.332 176.870 -0.080 0.000 1.079 26 L CA 1.848 56.545 54.840 -0.238 0.000 0.752 26 L CB -0.778 41.071 42.059 -0.349 0.000 0.906 26 L HN 0.311 nan 8.230 nan 0.000 0.436 27 D N -0.087 120.297 120.400 -0.026 0.000 2.178 27 D HA -0.159 4.482 4.640 0.002 0.000 0.202 27 D C 1.510 177.813 176.300 0.005 0.000 0.974 27 D CA 1.066 55.102 54.000 0.060 0.000 0.841 27 D CB -0.194 40.669 40.800 0.104 0.000 0.953 27 D HN 0.242 nan 8.370 nan 0.000 0.478 28 D N 0.186 120.567 120.400 -0.033 0.000 2.363 28 D HA -0.066 4.575 4.640 0.002 0.000 0.226 28 D C 0.168 176.443 176.300 -0.041 0.000 1.020 28 D CA 0.341 54.314 54.000 -0.046 0.000 0.892 28 D CB -0.065 40.705 40.800 -0.050 0.000 0.900 28 D HN 0.100 nan 8.370 nan 0.000 0.531 29 D N 0.191 120.568 120.400 -0.038 0.000 2.870 29 D HA -0.216 4.426 4.640 0.002 0.000 0.228 29 D C -0.387 175.888 176.300 -0.042 0.000 1.147 29 D CA 0.364 54.342 54.000 -0.037 0.000 0.757 29 D CB -0.920 39.874 40.800 -0.009 0.000 1.091 29 D HN 0.192 nan 8.370 nan 0.000 0.429 30 R N 0.551 121.020 120.500 -0.051 0.000 4.390 30 R HA 0.238 4.579 4.340 0.002 0.000 0.229 30 R C 1.546 177.829 176.300 -0.028 0.000 1.674 30 R CA -0.311 55.767 56.100 -0.037 0.000 1.526 30 R CB 0.006 30.282 30.300 -0.039 0.000 1.418 30 R HN 0.377 nan 8.270 nan 0.000 0.790 31 L N 0.171 121.376 121.223 -0.029 0.000 2.191 31 L HA -0.166 4.175 4.340 0.002 0.000 0.212 31 L C 1.437 178.352 176.870 0.075 0.000 1.103 31 L CA 1.211 56.043 54.840 -0.014 0.000 0.769 31 L CB -0.121 41.908 42.059 -0.050 0.000 0.908 31 L HN 0.304 nan 8.230 nan 0.000 0.438 32 E N -0.044 120.183 120.200 0.045 0.000 2.204 32 E HA -0.261 4.090 4.350 0.002 0.000 0.195 32 E C 2.104 178.741 176.600 0.061 0.000 0.990 32 E CA 0.800 57.232 56.400 0.053 0.000 0.821 32 E CB -0.117 29.598 29.700 0.024 0.000 0.750 32 E HN 0.430 nan 8.360 nan 0.000 0.477 33 Q N -1.009 118.823 119.800 0.053 0.000 2.297 33 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 33 Q C 1.606 177.657 176.000 0.085 0.000 0.962 33 Q CA 0.849 56.676 55.803 0.040 0.000 0.879 33 Q CB -0.142 28.595 28.738 -0.002 0.000 0.947 33 Q HN 0.467 nan 8.270 nan 0.000 0.462 34 W N 1.969 123.219 121.300 -0.084 0.000 2.355 34 W HA -0.069 4.593 4.660 0.003 0.000 0.309 34 W C -1.299 175.283 176.519 0.104 0.000 1.206 34 W CA 1.504 58.804 57.345 -0.075 0.000 1.284 34 W CB -1.089 28.276 29.460 -0.160 0.000 1.145 34 W HN 0.183 nan 8.180 nan 0.000 0.502 35 P HA -0.161 nan 4.420 nan 0.000 0.220 35 P C 1.701 178.979 177.300 -0.036 0.000 1.148 35 P CA 3.037 65.974 63.100 -0.271 0.000 0.803 35 P CB -0.637 30.959 31.700 -0.173 0.000 0.782 36 T N -3.096 111.464 114.554 0.011 0.000 3.007 36 T HA -0.050 4.302 4.350 0.002 0.000 0.270 36 T C 1.522 176.260 174.700 0.064 0.000 1.107 36 T CA 0.766 62.885 62.100 0.033 0.000 1.118 36 T CB -1.190 67.690 68.868 0.020 0.000 0.889 36 T HN 0.068 nan 8.240 nan 0.000 0.506 37 L N -0.835 120.431 121.223 0.073 0.000 2.599 37 L HA 0.364 4.706 4.340 0.002 0.000 0.230 37 L C 0.034 176.886 176.870 -0.029 0.000 1.141 37 L CA -0.029 54.853 54.840 0.070 0.000 0.877 37 L CB -0.307 41.738 42.059 -0.023 0.000 1.009 37 L HN 0.211 nan 8.230 nan 0.000 0.447 38 F N -0.930 118.989 119.950 -0.051 0.000 2.523 38 F HA 0.430 4.958 4.527 0.002 0.000 0.329 38 F C 0.551 176.303 175.800 -0.080 0.000 1.061 38 F CA -1.309 56.631 58.000 -0.100 0.000 0.967 38 F CB 1.207 40.075 39.000 -0.219 0.000 1.218 38 F HN -0.344 nan 8.300 nan 0.000 0.480 39 V N -1.053 118.926 119.914 0.110 0.000 3.319 39 V HA 0.194 4.315 4.120 0.002 0.000 0.303 39 V C 0.531 176.646 176.094 0.035 0.000 1.094 39 V CA -0.402 61.927 62.300 0.049 0.000 1.106 39 V CB 0.657 32.490 31.823 0.018 0.000 1.099 39 V HN 0.739 nan 8.190 nan 0.000 0.476 40 D N 0.453 120.857 120.400 0.006 0.000 2.097 40 D HA -0.062 4.580 4.640 0.002 0.000 0.197 40 D C 0.950 177.232 176.300 -0.029 0.000 0.984 40 D CA 2.100 56.089 54.000 -0.017 0.000 0.826 40 D CB -0.208 40.584 40.800 -0.014 0.000 0.973 40 D HN 0.904 nan 8.370 nan 0.000 0.460 41 D N 0.575 120.965 120.400 -0.017 0.000 2.767 41 D HA 0.079 4.720 4.640 0.002 0.000 0.241 41 D C -0.274 176.014 176.300 -0.020 0.000 1.187 41 D CA -0.437 53.550 54.000 -0.021 0.000 0.999 41 D CB -0.521 40.272 40.800 -0.012 0.000 1.042 41 D HN 0.151 nan 8.370 nan 0.000 0.510 42 C N 0.796 120.075 119.300 -0.034 0.000 2.451 42 C HA 0.890 5.351 4.460 0.002 0.000 0.391 42 C C -0.438 174.519 174.990 -0.056 0.000 1.286 42 C CA -1.141 57.869 59.018 -0.013 0.000 1.935 42 C CB 0.454 28.217 27.740 0.038 0.000 2.188 42 C HN 0.414 nan 8.230 nan 0.000 0.523 43 L N 1.148 122.358 121.223 -0.022 0.000 2.439 43 L HA 0.605 4.946 4.340 0.002 0.000 0.270 43 L C -1.461 175.425 176.870 0.027 0.000 0.972 43 L CA -0.300 54.495 54.840 -0.076 0.000 0.836 43 L CB 1.477 43.496 42.059 -0.066 0.000 1.255 43 L HN 0.882 nan 8.230 nan 0.000 0.404 44 Y N 4.830 125.019 120.300 -0.185 0.000 2.350 44 Y HA 0.697 5.248 4.550 0.002 0.000 0.338 44 Y C -0.984 174.894 175.900 -0.035 0.000 0.961 44 Y CA -0.262 57.813 58.100 -0.041 0.000 1.100 44 Y CB 1.352 39.731 38.460 -0.136 0.000 1.179 44 Y HN 0.752 nan 8.280 nan 0.000 0.454 45 Q N 3.929 123.430 119.800 -0.498 0.000 2.462 45 Q HA 0.771 5.112 4.340 0.002 0.000 0.285 45 Q C -2.333 173.480 176.000 -0.312 0.000 1.035 45 Q CA -1.244 54.384 55.803 -0.291 0.000 0.799 45 Q CB 2.595 31.338 28.738 0.008 0.000 1.452 45 Q HN 0.443 nan 8.270 nan 0.000 0.404 46 V N 2.855 122.725 119.914 -0.075 0.000 2.409 46 V HA 0.548 4.669 4.120 0.002 0.000 0.290 46 V C -0.703 175.544 176.094 0.254 0.000 1.017 46 V CA -0.374 61.975 62.300 0.082 0.000 0.841 46 V CB 1.214 33.077 31.823 0.066 0.000 1.003 46 V HN 0.684 nan 8.190 nan 0.000 0.426 47 I N 3.451 124.189 120.570 0.280 0.000 2.569 47 I HA 0.653 4.824 4.170 0.002 0.000 0.290 47 I C 0.476 176.479 176.117 -0.191 0.000 1.088 47 I CA -0.875 60.500 61.300 0.125 0.000 1.047 47 I CB 2.149 40.178 38.000 0.048 0.000 1.237 47 I HN 0.620 nan 8.210 nan 0.000 0.421 48 A N 5.512 128.040 122.820 -0.486 0.000 2.498 48 A HA 0.149 4.471 4.320 0.002 0.000 0.239 48 A C 1.508 178.832 177.584 -0.434 0.000 1.068 48 A CA 0.069 51.570 52.037 -0.893 0.000 0.766 48 A CB 0.248 18.907 19.000 -0.569 0.000 1.003 48 A HN 0.985 nan 8.150 nan 0.000 0.497 49 R N 0.919 121.182 120.500 -0.396 0.000 2.113 49 R HA -0.205 4.136 4.340 0.002 0.000 0.244 49 R C 1.518 177.729 176.300 -0.150 0.000 1.142 49 R CA 2.397 58.373 56.100 -0.208 0.000 0.953 49 R CB -0.205 29.992 30.300 -0.172 0.000 0.860 49 R HN 0.933 nan 8.270 nan 0.000 0.438 50 E N -0.325 119.783 120.200 -0.154 0.000 2.268 50 E HA -0.128 4.223 4.350 0.002 0.000 0.195 50 E C 1.441 177.989 176.600 -0.086 0.000 0.995 50 E CA 0.864 57.202 56.400 -0.103 0.000 0.836 50 E CB -0.002 29.642 29.700 -0.092 0.000 0.763 50 E HN 0.410 nan 8.360 nan 0.000 0.491 51 N N 0.318 118.956 118.700 -0.103 0.000 2.457 51 N HA -0.085 4.656 4.740 0.002 0.000 0.180 51 N C 1.618 177.097 175.510 -0.051 0.000 1.050 51 N CA 0.169 53.176 53.050 -0.070 0.000 0.906 51 N CB -0.080 38.365 38.487 -0.071 0.000 0.968 51 N HN -0.017 nan 8.380 nan 0.000 0.445 52 V N 1.966 121.845 119.914 -0.058 0.000 2.380 52 V HA -0.245 3.876 4.120 0.002 0.000 0.251 52 V C 1.579 177.657 176.094 -0.026 0.000 1.063 52 V CA 2.438 64.716 62.300 -0.036 0.000 1.055 52 V CB -0.270 31.531 31.823 -0.038 0.000 0.657 52 V HN 0.416 nan 8.190 nan 0.000 0.455 53 D N -2.012 118.370 120.400 -0.031 0.000 2.367 53 D HA 0.015 4.656 4.640 0.002 0.000 0.207 53 D C 0.670 176.957 176.300 -0.021 0.000 1.034 53 D CA -0.206 53.780 54.000 -0.023 0.000 0.861 53 D CB -0.648 40.137 40.800 -0.025 0.000 0.943 53 D HN 0.387 nan 8.370 nan 0.000 0.515 54 N N 0.736 119.421 118.700 -0.025 0.000 2.374 54 N HA 0.165 4.907 4.740 0.002 0.000 0.241 54 N C 1.558 177.058 175.510 -0.017 0.000 1.262 54 N CA 0.845 53.882 53.050 -0.022 0.000 0.880 54 N CB 0.883 39.355 38.487 -0.025 0.000 1.105 54 N HN 0.249 nan 8.380 nan 0.000 0.438 55 G N 0.866 109.657 108.800 -0.015 0.000 2.450 55 G HA2 -0.117 3.845 3.960 0.002 0.000 0.220 55 G HA3 -0.117 3.845 3.960 0.002 0.000 0.220 55 G C 0.416 175.308 174.900 -0.013 0.000 1.130 55 G CA 0.652 45.744 45.100 -0.012 0.000 0.760 55 G HN 0.500 nan 8.290 nan 0.000 0.557 56 L N 1.231 122.445 121.223 -0.016 0.000 2.470 56 L HA 0.288 4.629 4.340 0.002 0.000 0.253 56 L C -2.585 174.273 176.870 -0.021 0.000 1.163 56 L CA -1.671 53.158 54.840 -0.020 0.000 0.932 56 L CB 2.231 44.277 42.059 -0.022 0.000 1.213 56 L HN -0.127 nan 8.230 nan 0.000 0.485 57 P HA 0.075 nan 4.420 nan 0.000 0.264 57 P C -0.053 177.240 177.300 -0.011 0.000 1.236 57 P CA 0.062 63.153 63.100 -0.014 0.000 0.811 57 P CB 0.743 32.439 31.700 -0.006 0.000 0.840 58 A N 3.899 126.713 122.820 -0.011 0.000 2.404 58 A HA 0.518 4.839 4.320 0.002 0.000 0.273 58 A C 0.563 178.166 177.584 0.032 0.000 1.144 58 A CA -0.260 51.775 52.037 -0.003 0.000 0.806 58 A CB -0.051 18.950 19.000 0.002 0.000 1.080 58 A HN 0.539 nan 8.150 nan 0.000 0.509 59 A N 3.114 125.960 122.820 0.042 0.000 2.301 59 A HA 0.568 4.889 4.320 0.002 0.000 0.298 59 A C 0.403 178.060 177.584 0.121 0.000 1.185 59 A CA -0.361 51.745 52.037 0.113 0.000 0.830 59 A CB 0.543 19.654 19.000 0.185 0.000 1.112 59 A HN 1.494 nan 8.150 nan 0.000 0.508 63 C N 5.095 124.200 119.300 -0.326 0.000 2.446 63 C HA 0.426 4.887 4.460 0.002 0.000 0.329 63 C C -0.114 174.613 174.990 -0.438 0.000 1.166 63 C CA -0.612 58.263 59.018 -0.238 0.000 1.341 63 C CB 1.096 28.789 27.740 -0.080 0.000 1.970 63 C HN 0.804 nan 8.230 nan 0.000 0.452 64 D N 0.473 120.676 120.400 -0.329 0.000 2.462 64 D HA 0.199 4.841 4.640 0.002 0.000 0.221 64 D C 0.266 176.496 176.300 -0.117 0.000 1.173 64 D CA 0.107 53.965 54.000 -0.236 0.000 0.831 64 D CB 0.203 40.936 40.800 -0.111 0.000 1.001 64 D HN 0.604 nan 8.370 nan 0.000 0.499 65 S N -1.901 113.720 115.700 -0.131 0.000 2.587 65 S HA 0.302 4.774 4.470 0.002 0.000 0.269 65 S C 0.414 174.916 174.600 -0.163 0.000 1.154 65 S CA -0.939 57.196 58.200 -0.109 0.000 0.824 65 S CB 2.075 65.238 63.200 -0.061 0.000 1.118 65 S HN -0.070 nan 8.310 nan 0.000 0.462 66 K N 0.716 121.027 120.400 -0.149 0.000 2.147 66 K HA 0.071 4.392 4.320 0.002 0.000 0.205 66 K C 1.160 177.674 176.600 -0.143 0.000 1.049 66 K CA 1.166 57.341 56.287 -0.187 0.000 0.936 66 K CB -1.067 31.359 32.500 -0.123 0.000 0.722 66 K HN 0.769 nan 8.250 nan 0.000 0.446 70 A N 0.423 123.219 122.820 -0.040 0.000 1.933 70 A HA -0.177 4.144 4.320 0.002 0.000 0.218 70 A C 1.627 179.233 177.584 0.036 0.000 1.175 70 A CA 2.195 54.238 52.037 0.010 0.000 0.628 70 A CB -0.429 18.561 19.000 -0.016 0.000 0.814 70 A HN 0.463 nan 8.150 nan 0.000 0.444 71 D N -0.641 119.775 120.400 0.027 0.000 2.123 71 D HA -0.176 4.466 4.640 0.002 0.000 0.196 71 D C 2.051 178.382 176.300 0.051 0.000 0.992 71 D CA 1.443 55.463 54.000 0.034 0.000 0.833 71 D CB -0.309 40.510 40.800 0.032 0.000 0.954 71 D HN 0.561 nan 8.370 nan 0.000 0.455 72 R N 0.572 121.120 120.500 0.081 0.000 2.073 72 R HA -0.102 4.239 4.340 0.002 0.000 0.234 72 R C 2.156 178.490 176.300 0.058 0.000 1.134 72 R CA 1.011 57.162 56.100 0.084 0.000 0.952 72 R CB -0.224 30.158 30.300 0.137 0.000 0.850 72 R HN 0.004 nan 8.270 nan 0.000 0.433 73 V N 0.282 120.250 119.914 0.090 0.000 2.295 73 V HA -0.226 3.895 4.120 0.002 0.000 0.246 73 V C 2.392 178.503 176.094 0.028 0.000 1.049 73 V CA 1.671 64.006 62.300 0.057 0.000 1.024 73 V CB -0.297 31.588 31.823 0.103 0.000 0.648 73 V HN 0.206 nan 8.190 nan 0.000 0.447 74 V N 0.390 120.322 119.914 0.031 0.000 2.287 74 V HA -0.315 3.806 4.120 0.002 0.000 0.248 74 V C 2.724 178.824 176.094 0.011 0.000 1.053 74 V CA 2.279 64.590 62.300 0.018 0.000 1.027 74 V CB -1.167 30.667 31.823 0.018 0.000 0.646 74 V HN 0.577 nan 8.190 nan 0.000 0.447 75 A N -0.532 122.297 122.820 0.015 0.000 1.902 75 A HA -0.145 4.176 4.320 0.002 0.000 0.217 75 A C 2.208 179.792 177.584 -0.002 0.000 1.181 75 A CA 1.747 53.790 52.037 0.009 0.000 0.623 75 A CB -0.521 18.489 19.000 0.017 0.000 0.818 75 A HN 0.511 nan 8.150 nan 0.000 0.443 76 L N -1.109 120.109 121.223 -0.007 0.000 2.083 76 L HA -0.178 4.163 4.340 0.002 0.000 0.209 76 L C 2.854 179.709 176.870 -0.024 0.000 1.083 76 L CA 0.980 55.806 54.840 -0.024 0.000 0.752 76 L CB -0.486 41.548 42.059 -0.042 0.000 0.899 76 L HN 0.271 nan 8.230 nan 0.000 0.433 77 R N 0.286 120.777 120.500 -0.015 0.000 2.066 77 R HA -0.129 4.212 4.340 0.002 0.000 0.232 77 R C 2.132 178.424 176.300 -0.012 0.000 1.131 77 R CA 1.153 57.245 56.100 -0.013 0.000 0.955 77 R CB -0.599 29.697 30.300 -0.006 0.000 0.851 77 R HN 0.311 nan 8.270 nan 0.000 0.432 78 K N 0.426 120.821 120.400 -0.008 0.000 2.026 78 K HA -0.009 4.312 4.320 0.002 0.000 0.208 78 K C 0.535 177.128 176.600 -0.011 0.000 1.048 78 K CA 1.507 57.790 56.287 -0.007 0.000 0.929 78 K CB 0.029 32.528 32.500 -0.002 0.000 0.713 78 K HN 0.131 nan 8.250 nan 0.000 0.439 79 A N 0.872 123.684 122.820 -0.013 0.000 3.249 79 A HA 0.306 4.627 4.320 0.002 0.000 0.297 79 A C -0.098 177.469 177.584 -0.028 0.000 1.302 79 A CA -0.036 51.990 52.037 -0.017 0.000 1.074 79 A CB -0.993 17.999 19.000 -0.013 0.000 1.132 79 A HN 0.522 nan 8.150 nan 0.000 0.575 86 F N 1.450 121.453 119.950 0.089 0.000 2.427 86 F HA 0.368 4.897 4.527 0.003 0.000 0.346 86 F C 0.633 176.458 175.800 0.041 0.000 1.120 86 F CA -0.785 57.242 58.000 0.045 0.000 1.033 86 F CB 0.943 39.965 39.000 0.037 0.000 1.126 86 F HN 0.223 nan 8.300 nan 0.000 0.462 87 N N 2.092 120.938 118.700 0.244 0.000 2.384 87 N HA 0.596 5.338 4.740 0.002 0.000 0.301 87 N C -0.973 174.662 175.510 0.208 0.000 1.133 87 N CA -0.751 52.401 53.050 0.170 0.000 0.853 87 N CB 2.288 40.849 38.487 0.123 0.000 1.241 87 N HN 0.415 nan 8.380 nan 0.000 0.502 88 R N 0.899 121.545 120.500 0.244 0.000 2.515 88 R HA 0.316 4.657 4.340 0.002 0.000 0.291 88 R C -1.735 174.795 176.300 0.382 0.000 1.046 88 R CA -0.494 55.784 56.100 0.296 0.000 0.914 88 R CB -0.010 30.441 30.300 0.252 0.000 1.191 88 R HN 0.598 nan 8.270 nan 0.000 0.435 89 H N 3.436 122.667 119.070 0.268 0.000 2.473 89 H HA 0.486 5.043 4.556 0.003 0.000 0.327 89 H C -0.472 175.050 175.328 0.324 0.000 1.105 89 H CA -0.244 55.990 56.048 0.310 0.000 1.280 89 H CB 1.284 31.214 29.762 0.279 0.000 1.450 89 H HN 0.330 nan 8.280 nan 0.000 0.492 90 L N 4.913 126.428 121.223 0.488 0.000 2.325 90 L HA 0.465 4.807 4.340 0.002 0.000 0.281 90 L C -0.603 176.487 176.870 0.368 0.000 1.004 90 L CA -0.410 54.662 54.840 0.387 0.000 0.823 90 L CB 1.222 43.505 42.059 0.374 0.000 1.236 90 L HN 0.485 nan 8.230 nan 0.000 0.415 91 I N 2.268 123.039 120.570 0.335 0.000 2.406 91 I HA 0.420 4.591 4.170 0.002 0.000 0.290 91 I C 0.862 177.126 176.117 0.246 0.000 0.999 91 I CA -0.509 61.000 61.300 0.348 0.000 1.124 91 I CB 1.902 40.163 38.000 0.435 0.000 1.289 91 I HN 0.600 nan 8.210 nan 0.000 0.441 92 G N 4.380 113.306 108.800 0.211 0.000 2.667 92 G HA2 0.199 4.160 3.960 0.002 0.000 0.250 92 G HA3 0.199 4.160 3.960 0.002 0.000 0.250 92 G C -0.082 174.907 174.900 0.149 0.000 1.212 92 G CA -0.500 44.691 45.100 0.152 0.000 0.874 92 G HN 0.703 nan 8.290 nan 0.000 0.561 93 R N 0.128 120.692 120.500 0.108 0.000 2.623 93 R HA 0.356 4.697 4.340 0.002 0.000 0.271 93 R C 0.536 176.892 176.300 0.094 0.000 1.043 93 R CA 0.015 56.168 56.100 0.090 0.000 1.083 93 R CB 0.149 30.487 30.300 0.062 0.000 0.974 93 R HN 0.536 nan 8.270 nan 0.000 0.436 94 A N 3.880 126.751 122.820 0.086 0.000 2.388 94 A HA 0.309 4.630 4.320 0.002 0.000 0.257 94 A C -0.505 177.114 177.584 0.058 0.000 1.095 94 A CA -0.567 51.523 52.037 0.088 0.000 0.791 94 A CB 0.990 20.030 19.000 0.066 0.000 1.029 94 A HN 0.523 nan 8.150 nan 0.000 0.489 95 V N 4.629 124.583 119.914 0.066 0.000 2.333 95 V HA 0.194 4.315 4.120 0.002 0.000 0.274 95 V C 0.177 176.299 176.094 0.046 0.000 1.028 95 V CA -0.128 62.200 62.300 0.047 0.000 0.851 95 V CB 0.680 32.531 31.823 0.046 0.000 1.000 95 V HN 0.708 nan 8.190 nan 0.000 0.456 96 I N 5.008 125.594 120.570 0.027 0.000 2.517 96 I HA 0.109 4.280 4.170 0.002 0.000 0.285 96 I C 1.498 177.631 176.117 0.026 0.000 1.106 96 I CA 0.340 61.654 61.300 0.024 0.000 1.402 96 I CB 1.408 39.408 38.000 0.001 0.000 1.399 96 I HN 0.811 nan 8.210 nan 0.000 0.535 97 T N 1.061 115.636 114.554 0.035 0.000 3.023 97 T HA 0.407 4.758 4.350 0.002 0.000 0.253 97 T C 0.499 175.213 174.700 0.023 0.000 1.038 97 T CA -0.057 62.061 62.100 0.029 0.000 0.962 97 T CB 0.515 69.404 68.868 0.035 0.000 1.018 97 T HN 0.768 nan 8.240 nan 0.000 0.521 98 G N 0.054 108.867 108.800 0.023 0.000 2.556 98 G HA2 0.502 4.464 3.960 0.002 0.000 0.294 98 G HA3 0.502 4.464 3.960 0.002 0.000 0.294 98 G C -2.154 172.756 174.900 0.016 0.000 1.516 98 G CA -0.583 44.527 45.100 0.017 0.000 0.824 98 G HN 0.277 nan 8.290 nan 0.000 0.535 99 V N 0.367 120.287 119.914 0.010 0.000 2.524 99 V HA 0.603 4.724 4.120 0.002 0.000 0.297 99 V C -0.704 175.393 176.094 0.005 0.000 1.035 99 V CA -0.820 61.483 62.300 0.006 0.000 0.867 99 V CB 1.906 33.729 31.823 0.000 0.000 1.004 99 V HN 0.713 nan 8.190 nan 0.000 0.426 100 E N 3.049 123.252 120.200 0.006 0.000 2.346 100 E HA 0.607 4.959 4.350 0.002 0.000 0.239 100 E C 0.732 177.334 176.600 0.002 0.000 0.943 100 E CA 0.078 56.480 56.400 0.004 0.000 0.751 100 E CB 1.129 30.832 29.700 0.005 0.000 1.241 100 E HN 1.531 nan 8.360 nan 0.000 0.423 101 G N 2.963 111.763 108.800 0.000 0.000 2.565 101 G HA2 -0.377 3.585 3.960 0.002 0.000 0.295 101 G HA3 -0.377 3.585 3.960 0.002 0.000 0.295 101 G C 0.627 175.526 174.900 -0.002 0.000 1.165 101 G CA 0.503 45.603 45.100 -0.001 0.000 0.977 101 G HN 0.570 nan 8.290 nan 0.000 0.546 102 D N 1.700 122.099 120.400 -0.001 0.000 2.339 102 D HA 0.187 4.828 4.640 0.002 0.000 0.217 102 D C 0.760 177.062 176.300 0.003 0.000 1.050 102 D CA 0.566 54.565 54.000 -0.002 0.000 0.856 102 D CB 0.190 40.989 40.800 -0.002 0.000 0.922 102 D HN 0.337 nan 8.370 nan 0.000 0.518 103 Q N 0.677 120.481 119.800 0.007 0.000 2.303 103 Q HA 0.381 4.722 4.340 0.002 0.000 0.257 103 Q C -0.416 175.599 176.000 0.024 0.000 0.941 103 Q CA -0.456 55.356 55.803 0.016 0.000 0.931 103 Q CB 2.551 31.294 28.738 0.009 0.000 1.215 103 Q HN -0.139 nan 8.270 nan 0.000 0.437 104 V N 1.751 121.695 119.914 0.051 0.000 2.531 104 V HA 0.389 4.511 4.120 0.002 0.000 0.301 104 V C -0.212 175.948 176.094 0.111 0.000 1.034 104 V CA -0.665 61.669 62.300 0.057 0.000 0.865 104 V CB 2.187 34.023 31.823 0.021 0.000 0.995 104 V HN 0.678 nan 8.190 nan 0.000 0.424 105 S N 3.247 118.993 115.700 0.077 0.000 2.508 105 S HA 0.884 5.355 4.470 0.002 0.000 0.284 105 S C 0.043 174.706 174.600 0.104 0.000 1.192 105 S CA -0.265 57.984 58.200 0.082 0.000 1.070 105 S CB 1.591 64.817 63.200 0.043 0.000 1.004 105 S HN 1.145 nan 8.310 nan 0.000 0.493 106 A N 2.943 125.851 122.820 0.147 0.000 2.594 106 A HA 0.804 5.126 4.320 0.002 0.000 0.291 106 A C -1.364 176.311 177.584 0.153 0.000 1.105 106 A CA -0.918 51.208 52.037 0.149 0.000 0.694 106 A CB 1.395 20.502 19.000 0.178 0.000 1.291 106 A HN 0.719 nan 8.150 nan 0.000 0.410 107 E N -0.550 119.735 120.200 0.142 0.000 2.340 107 E HA 0.665 5.016 4.350 0.002 0.000 0.273 107 E C -0.958 175.749 176.600 0.178 0.000 0.891 107 E CA -0.898 55.597 56.400 0.159 0.000 0.757 107 E CB 2.517 32.281 29.700 0.108 0.000 1.231 107 E HN 1.115 nan 8.360 nan 0.000 0.439 108 A N 1.542 124.507 122.820 0.242 0.000 2.459 108 A HA 0.539 4.860 4.320 0.002 0.000 0.296 108 A C -0.680 177.030 177.584 0.209 0.000 1.039 108 A CA -0.704 51.478 52.037 0.243 0.000 0.698 108 A CB 1.635 20.834 19.000 0.331 0.000 1.261 108 A HN 0.433 nan 8.150 nan 0.000 0.405 109 S N 0.898 116.661 115.700 0.105 0.000 2.585 109 S HA 0.587 5.059 4.470 0.002 0.000 0.273 109 S C -0.539 174.085 174.600 0.041 0.000 1.339 109 S CA 0.328 58.519 58.200 -0.015 0.000 1.028 109 S CB 0.164 63.342 63.200 -0.038 0.000 0.906 109 S HN 1.128 nan 8.310 nan 0.000 0.528 110 Y N -1.341 118.890 120.300 -0.116 0.000 2.597 110 Y HA 0.787 5.338 4.550 0.002 0.000 0.340 110 Y C -1.537 174.288 175.900 -0.124 0.000 1.097 110 Y CA -1.341 56.703 58.100 -0.094 0.000 1.037 110 Y CB 0.725 39.037 38.460 -0.246 0.000 1.305 110 Y HN 0.296 nan 8.280 nan 0.000 0.463 111 V N 2.858 122.814 119.914 0.069 0.000 2.686 111 V HA 0.547 4.669 4.120 0.002 0.000 0.306 111 V C -0.999 174.980 176.094 -0.191 0.000 1.065 111 V CA -0.916 61.269 62.300 -0.192 0.000 0.894 111 V CB 1.828 33.388 31.823 -0.439 0.000 1.004 111 V HN 0.763 nan 8.190 nan 0.000 0.424 112 V N 5.165 124.926 119.914 -0.255 0.000 2.370 112 V HA 0.518 4.639 4.120 0.002 0.000 0.279 112 V C -0.549 175.357 176.094 -0.313 0.000 1.029 112 V CA -0.364 61.782 62.300 -0.257 0.000 0.870 112 V CB 1.065 32.780 31.823 -0.180 0.000 0.984 112 V HN 0.642 nan 8.190 nan 0.000 0.451 113 F N 3.063 123.048 119.950 0.059 0.000 2.422 113 F HA 0.656 5.183 4.527 0.001 0.000 0.333 113 F C 0.322 176.155 175.800 0.056 0.000 1.095 113 F CA -0.396 57.648 58.000 0.072 0.000 1.038 113 F CB 1.393 40.431 39.000 0.063 0.000 1.156 113 F HN 0.395 nan 8.300 nan 0.000 0.483 114 Q N 0.914 120.829 119.800 0.192 0.000 2.347 114 Q HA 0.515 4.857 4.340 0.002 0.000 0.271 114 Q C -1.618 174.413 176.000 0.051 0.000 1.064 114 Q CA -0.670 55.164 55.803 0.051 0.000 0.800 114 Q CB 2.279 30.921 28.738 -0.160 0.000 1.304 114 Q HN 0.734 nan 8.270 nan 0.000 0.438 115 T N 3.710 118.300 114.554 0.060 0.000 2.786 115 T HA 0.527 4.878 4.350 0.002 0.000 0.283 115 T C -0.426 174.250 174.700 -0.040 0.000 0.992 115 T CA -0.592 61.537 62.100 0.048 0.000 0.954 115 T CB 0.965 69.920 68.868 0.146 0.000 0.934 115 T HN 0.475 nan 8.240 nan 0.000 0.440 116 R N 1.441 121.906 120.500 -0.060 0.000 2.740 116 R HA 0.541 4.882 4.340 0.002 0.000 0.223 116 R C 2.069 178.337 176.300 -0.053 0.000 1.362 116 R CA -0.339 55.737 56.100 -0.041 0.000 1.069 116 R CB -0.087 30.171 30.300 -0.069 0.000 1.739 116 R HN 0.618 nan 8.270 nan 0.000 0.533 117 N N 1.431 120.110 118.700 -0.035 0.000 2.289 117 N HA -0.170 4.571 4.740 0.002 0.000 0.184 117 N C 1.219 176.714 175.510 -0.025 0.000 1.016 117 N CA 1.873 54.894 53.050 -0.048 0.000 0.872 117 N CB -0.837 37.627 38.487 -0.037 0.000 0.973 117 N HN 0.682 nan 8.380 nan 0.000 0.433 118 D N -2.003 118.389 120.400 -0.015 0.000 2.348 118 D HA 0.107 4.748 4.640 0.002 0.000 0.216 118 D C 1.503 177.805 176.300 0.003 0.000 0.970 118 D CA 1.275 55.272 54.000 -0.005 0.000 0.889 118 D CB -0.513 40.286 40.800 -0.002 0.000 0.912 118 D HN 0.686 nan 8.370 nan 0.000 0.524 119 G N 1.011 109.813 108.800 0.003 0.000 2.176 119 G HA2 -0.310 3.652 3.960 0.002 0.000 0.253 119 G HA3 -0.310 3.652 3.960 0.002 0.000 0.253 119 G C 0.037 174.956 174.900 0.031 0.000 0.979 119 G CA 0.256 45.369 45.100 0.022 0.000 0.641 119 G HN 0.554 nan 8.290 nan 0.000 0.530 120 E N 1.187 121.400 120.200 0.023 0.000 2.313 120 E HA 0.471 4.822 4.350 0.002 0.000 0.276 120 E C -0.227 176.399 176.600 0.042 0.000 1.031 120 E CA -0.081 56.337 56.400 0.030 0.000 0.857 120 E CB 0.434 30.148 29.700 0.023 0.000 1.040 120 E HN 0.134 nan 8.360 nan 0.000 0.408 121 T N 5.246 119.836 114.554 0.059 0.000 2.743 121 T HA 0.368 4.720 4.350 0.002 0.000 0.293 121 T C -0.143 174.628 174.700 0.118 0.000 0.945 121 T CA -0.399 61.756 62.100 0.092 0.000 1.030 121 T CB 0.645 69.565 68.868 0.087 0.000 0.912 121 T HN 0.381 nan 8.240 nan 0.000 0.483 122 R N 1.919 122.501 120.500 0.137 0.000 2.892 122 R HA 0.564 4.906 4.340 0.002 0.000 0.265 122 R C -0.476 175.933 176.300 0.181 0.000 1.025 122 R CA -1.082 55.100 56.100 0.136 0.000 0.982 122 R CB 1.697 32.041 30.300 0.074 0.000 1.185 122 R HN 0.520 nan 8.270 nan 0.000 0.484 123 I N 2.436 123.077 120.570 0.118 0.000 2.436 123 I HA -0.044 4.128 4.170 0.002 0.000 0.289 123 I C 0.615 176.724 176.117 -0.014 0.000 1.083 123 I CA 0.252 61.535 61.300 -0.028 0.000 1.372 123 I CB 0.259 38.209 38.000 -0.083 0.000 1.408 123 I HN 0.640 nan 8.210 nan 0.000 0.516 124 Y N 7.199 127.402 120.300 -0.162 0.000 2.262 124 Y HA 0.167 4.717 4.550 0.001 0.000 0.295 124 Y C 0.662 176.485 175.900 -0.129 0.000 1.121 124 Y CA 0.728 58.749 58.100 -0.130 0.000 1.144 124 Y CB 0.481 38.867 38.460 -0.124 0.000 1.043 124 Y HN 0.566 nan 8.280 nan 0.000 0.528 125 N N 0.712 119.206 118.700 -0.342 0.000 2.542 125 N HA 0.430 5.171 4.740 0.002 0.000 0.288 125 N C -1.950 173.456 175.510 -0.173 0.000 1.115 125 N CA 0.038 52.883 53.050 -0.342 0.000 0.924 125 N CB 1.736 39.963 38.487 -0.433 0.000 1.526 125 N HN 0.262 nan 8.380 nan 0.000 0.515 126 A N 1.883 124.572 122.820 -0.220 0.000 2.337 126 A HA 0.949 5.271 4.320 0.002 0.000 0.329 126 A C 0.296 177.590 177.584 -0.482 0.000 1.146 126 A CA -0.038 51.772 52.037 -0.378 0.000 0.800 126 A CB 1.437 20.266 19.000 -0.285 0.000 1.220 126 A HN 0.800 nan 8.150 nan 0.000 0.472 127 G N 0.557 108.742 108.800 -1.025 0.000 2.435 127 G HA2 0.577 4.539 3.960 0.002 0.000 0.296 127 G HA3 0.577 4.539 3.960 0.002 0.000 0.296 127 G C -1.389 172.981 174.900 -0.883 0.000 1.240 127 G CA -0.202 44.416 45.100 -0.802 0.000 0.872 127 G HN 1.167 nan 8.290 nan 0.000 0.480 128 K N -0.790 119.403 120.400 -0.344 0.000 2.464 128 K HA 0.663 4.984 4.320 0.002 0.000 0.253 128 K C -1.758 174.956 176.600 0.190 0.000 0.933 128 K CA -0.949 55.279 56.287 -0.098 0.000 0.801 128 K CB 2.031 34.510 32.500 -0.035 0.000 1.271 128 K HN 0.387 nan 8.250 nan 0.000 0.430 129 Y N 1.098 121.621 120.300 0.373 0.000 2.377 129 Y HA 0.265 4.816 4.550 0.003 0.000 0.330 129 Y C 0.023 175.996 175.900 0.123 0.000 1.108 129 Y CA -0.752 57.480 58.100 0.219 0.000 1.308 129 Y CB 1.322 39.876 38.460 0.156 0.000 1.216 129 Y HN 0.248 nan 8.280 nan 0.000 0.518 130 V N 5.039 125.096 119.914 0.238 0.000 2.350 130 V HA 0.339 4.460 4.120 0.002 0.000 0.285 130 V C -0.633 175.490 176.094 0.049 0.000 1.014 130 V CA -0.806 61.568 62.300 0.123 0.000 0.831 130 V CB 1.130 33.005 31.823 0.085 0.000 1.000 130 V HN 0.685 nan 8.190 nan 0.000 0.433 131 D N 3.952 124.354 120.400 0.003 0.000 2.433 131 D HA 0.570 5.211 4.640 0.002 0.000 0.236 131 D C -0.352 175.854 176.300 -0.157 0.000 1.026 131 D CA -0.695 53.198 54.000 -0.179 0.000 0.884 131 D CB 2.522 43.098 40.800 -0.374 0.000 1.384 131 D HN 0.357 nan 8.370 nan 0.000 0.477 132 R N 1.335 121.672 120.500 -0.272 0.000 2.388 132 R HA 0.400 4.741 4.340 0.002 0.000 0.314 132 R C -0.803 175.297 176.300 -0.334 0.000 0.959 132 R CA -0.654 55.339 56.100 -0.178 0.000 0.851 132 R CB 1.133 31.373 30.300 -0.101 0.000 1.168 132 R HN 0.226 nan 8.270 nan 0.000 0.472 133 F N 1.036 120.890 119.950 -0.160 0.000 2.399 133 F HA 0.165 4.693 4.527 0.002 0.000 0.334 133 F C 0.725 176.438 175.800 -0.146 0.000 1.097 133 F CA -0.507 57.362 58.000 -0.219 0.000 1.076 133 F CB 1.245 40.087 39.000 -0.263 0.000 1.162 133 F HN 0.325 nan 8.300 nan 0.000 0.495 134 D N 3.293 123.721 120.400 0.045 0.000 2.412 134 D HA 0.247 4.888 4.640 0.002 0.000 0.224 134 D C -0.263 176.053 176.300 0.026 0.000 1.093 134 D CA -0.225 53.788 54.000 0.020 0.000 0.850 134 D CB 1.018 41.814 40.800 -0.007 0.000 1.046 134 D HN 0.285 nan 8.370 nan 0.000 0.507 135 L N 2.960 124.191 121.223 0.014 0.000 2.741 135 L HA 0.175 4.516 4.340 0.002 0.000 0.237 135 L C 0.842 177.710 176.870 -0.004 0.000 1.178 135 L CA -0.083 54.753 54.840 -0.006 0.000 0.973 135 L CB -0.693 41.348 42.059 -0.030 0.000 1.255 135 L HN 0.353 nan 8.230 nan 0.000 0.498 136 S N -1.162 114.539 115.700 0.002 0.000 2.614 136 S HA 0.510 4.981 4.470 0.002 0.000 0.265 136 S C 1.231 175.833 174.600 0.003 0.000 1.303 136 S CA 0.022 58.223 58.200 0.001 0.000 1.000 136 S CB 1.027 64.228 63.200 0.002 0.000 0.935 136 S HN 0.545 nan 8.310 nan 0.000 0.551 137 G N 0.430 109.231 108.800 0.003 0.000 2.305 137 G HA2 0.148 4.109 3.960 0.002 0.000 0.287 137 G HA3 0.148 4.109 3.960 0.002 0.000 0.287 137 G C 1.107 176.011 174.900 0.006 0.000 1.036 137 G CA 0.451 45.554 45.100 0.004 0.000 0.887 137 G HN 2.422 nan 8.290 nan 0.000 0.505 138 G N -1.753 107.049 108.800 0.004 0.000 2.258 138 G HA2 0.162 4.123 3.960 0.002 0.000 0.274 138 G HA3 0.162 4.123 3.960 0.002 0.000 0.274 138 G C 0.714 175.620 174.900 0.010 0.000 1.021 138 G CA 1.698 46.800 45.100 0.004 0.000 0.798 138 G HN 2.719 nan 8.290 nan 0.000 0.507 139 T N -4.223 110.340 114.554 0.014 0.000 2.841 139 T HA 0.717 5.069 4.350 0.002 0.000 0.296 139 T C -0.832 173.887 174.700 0.032 0.000 1.166 139 T CA -0.432 61.685 62.100 0.028 0.000 1.007 139 T CB 2.912 71.800 68.868 0.033 0.000 1.253 139 T HN 0.878 nan 8.240 nan 0.000 0.511 140 V N 1.577 121.531 119.914 0.067 0.000 2.409 140 V HA 0.647 4.769 4.120 0.002 0.000 0.290 140 V C -0.265 175.908 176.094 0.130 0.000 1.017 140 V CA -0.690 61.652 62.300 0.070 0.000 0.841 140 V CB 1.080 32.947 31.823 0.074 0.000 1.003 140 V HN 0.839 nan 8.190 nan 0.000 0.426 141 R N 3.818 124.343 120.500 0.041 0.000 2.725 141 R HA 0.624 4.965 4.340 0.002 0.000 0.277 141 R C -1.344 174.824 176.300 -0.220 0.000 0.987 141 R CA -0.999 55.091 56.100 -0.016 0.000 0.901 141 R CB 2.748 33.062 30.300 0.023 0.000 1.207 141 R HN 0.509 nan 8.270 nan 0.000 0.463 142 L N 2.944 123.891 121.223 -0.460 0.000 2.361 142 L HA 0.101 4.442 4.340 0.002 0.000 0.278 142 L C 1.384 178.102 176.870 -0.254 0.000 1.113 142 L CA -0.041 54.413 54.840 -0.643 0.000 0.849 142 L CB 0.749 42.252 42.059 -0.925 0.000 1.155 142 L HN 0.539 nan 8.230 nan 0.000 0.452 143 K N 1.811 122.073 120.400 -0.229 0.000 2.044 143 K HA 0.037 4.358 4.320 0.002 0.000 0.204 143 K C 0.459 177.029 176.600 -0.049 0.000 1.049 143 K CA 0.735 56.967 56.287 -0.091 0.000 0.945 143 K CB 0.298 32.748 32.500 -0.084 0.000 0.724 143 K HN 0.462 nan 8.250 nan 0.000 0.440 144 S N -0.746 114.882 115.700 -0.121 0.000 2.540 144 S HA 0.584 5.055 4.470 0.002 0.000 0.275 144 S C -1.790 172.749 174.600 -0.102 0.000 1.123 144 S CA -0.937 57.233 58.200 -0.050 0.000 0.907 144 S CB 1.004 64.174 63.200 -0.050 0.000 1.081 144 S HN 0.311 nan 8.310 nan 0.000 0.476 145 R N 2.409 122.940 120.500 0.051 0.000 2.514 145 R HA 0.576 4.917 4.340 0.002 0.000 0.296 145 R C -1.615 174.721 176.300 0.060 0.000 1.012 145 R CA -0.312 55.818 56.100 0.049 0.000 0.897 145 R CB 1.626 32.007 30.300 0.134 0.000 1.184 145 R HN 0.577 nan 8.270 nan 0.000 0.440 146 T N 4.276 118.864 114.554 0.057 0.000 2.770 146 T HA 0.306 4.657 4.350 0.002 0.000 0.283 146 T C -0.662 174.132 174.700 0.158 0.000 0.988 146 T CA -0.338 61.791 62.100 0.048 0.000 0.957 146 T CB 0.718 69.615 68.868 0.049 0.000 0.930 146 T HN 0.600 nan 8.240 nan 0.000 0.443 147 C N 5.310 124.702 119.300 0.153 0.000 2.200 147 C HA 0.438 4.899 4.460 0.002 0.000 0.328 147 C C 0.755 175.918 174.990 0.288 0.000 1.148 147 C CA -1.158 58.040 59.018 0.300 0.000 1.624 147 C CB -1.805 26.095 27.740 0.266 0.000 2.167 147 C HN 0.761 nan 8.230 nan 0.000 0.484 148 I N 4.956 125.662 120.570 0.227 0.000 2.291 148 I HA 0.250 4.421 4.170 0.002 0.000 0.292 148 I C -0.008 176.152 176.117 0.070 0.000 1.064 148 I CA -0.143 61.215 61.300 0.097 0.000 1.269 148 I CB -0.075 37.940 38.000 0.025 0.000 1.418 148 I HN 0.661 nan 8.210 nan 0.000 0.485 149 Y N 3.628 123.925 120.300 -0.005 0.000 2.487 149 Y HA 0.521 5.072 4.550 0.001 0.000 0.337 149 Y C 0.047 175.893 175.900 -0.089 0.000 1.076 149 Y CA -1.129 56.938 58.100 -0.056 0.000 1.115 149 Y CB 1.005 39.462 38.460 -0.004 0.000 1.235 149 Y HN 0.331 nan 8.280 nan 0.000 0.468 150 D N 0.515 120.916 120.400 0.001 0.000 2.323 150 D HA 0.026 4.667 4.640 0.002 0.000 0.218 150 D C 0.018 176.331 176.300 0.023 0.000 0.973 150 D CA 0.934 54.896 54.000 -0.063 0.000 0.890 150 D CB -0.054 40.692 40.800 -0.090 0.000 1.011 150 D HN 0.655 nan 8.370 nan 0.000 0.499 151 T N 2.418 117.038 114.554 0.110 0.000 2.834 151 T HA 0.055 4.406 4.350 0.002 0.000 0.298 151 T C 1.334 176.109 174.700 0.125 0.000 0.966 151 T CA -0.344 61.780 62.100 0.040 0.000 1.141 151 T CB 1.507 70.321 68.868 -0.090 0.000 0.905 151 T HN -0.123 nan 8.240 nan 0.000 0.535 152 L N 3.305 124.564 121.223 0.059 0.000 2.005 152 L HA 0.071 4.413 4.340 0.002 0.000 0.207 152 L C 1.231 178.138 176.870 0.062 0.000 1.072 152 L CA 1.731 56.620 54.840 0.081 0.000 0.744 152 L CB -0.188 41.889 42.059 0.029 0.000 0.895 152 L HN 0.411 nan 8.230 nan 0.000 0.433 153 R N 0.854 121.351 120.500 -0.005 0.000 2.347 153 R HA 0.379 4.720 4.340 0.002 0.000 0.304 153 R C -0.631 175.601 176.300 -0.114 0.000 1.072 153 R CA -0.023 56.063 56.100 -0.023 0.000 0.980 153 R CB 0.610 30.907 30.300 -0.005 0.000 0.986 153 R HN 0.391 nan 8.270 nan 0.000 0.448 154 I N 0.517 121.031 120.570 -0.093 0.000 2.827 154 I HA 0.358 4.529 4.170 0.002 0.000 0.298 154 I C -0.653 175.480 176.117 0.026 0.000 1.235 154 I CA -0.838 60.360 61.300 -0.170 0.000 1.021 154 I CB 2.185 39.961 38.000 -0.372 0.000 1.259 154 I HN 0.675 nan 8.210 nan 0.000 0.427 155 A N 3.187 126.108 122.820 0.169 0.000 2.511 155 A HA 0.352 4.673 4.320 0.002 0.000 0.242 155 A C 0.810 178.442 177.584 0.080 0.000 1.069 155 A CA 0.689 52.810 52.037 0.140 0.000 0.763 155 A CB -0.041 19.058 19.000 0.164 0.000 1.001 155 A HN 0.849 nan 8.150 nan 0.000 0.498 156 T N -0.237 114.355 114.554 0.063 0.000 3.040 156 T HA 0.374 4.726 4.350 0.002 0.000 0.266 156 T C -0.013 174.716 174.700 0.049 0.000 1.005 156 T CA 0.059 62.191 62.100 0.053 0.000 0.906 156 T CB -0.209 68.687 68.868 0.046 0.000 1.082 156 T HN 0.539 nan 8.240 nan 0.000 0.531 157 L N 2.238 123.488 121.223 0.046 0.000 2.356 157 L HA 0.592 4.934 4.340 0.002 0.000 0.277 157 L C -0.198 176.689 176.870 0.028 0.000 0.996 157 L CA -1.006 53.855 54.840 0.034 0.000 0.822 157 L CB 1.076 43.151 42.059 0.026 0.000 1.256 157 L HN 0.261 nan 8.230 nan 0.000 0.413 158 L N 4.351 125.586 121.223 0.021 0.000 3.739 158 L HA -0.243 4.098 4.340 0.002 0.000 0.442 158 L C 0.424 177.296 176.870 0.003 0.000 1.241 158 L CA 0.652 55.495 54.840 0.005 0.000 0.819 158 L CB -1.352 40.700 42.059 -0.012 0.000 1.679 158 L HN 0.843 nan 8.230 nan 0.000 0.889 159 A N -0.097 122.736 122.820 0.022 0.000 2.409 159 A HA 0.534 4.856 4.320 0.002 0.000 0.262 159 A C 0.857 178.430 177.584 -0.018 0.000 1.113 159 A CA 0.173 52.229 52.037 0.031 0.000 0.790 159 A CB 0.304 19.347 19.000 0.071 0.000 1.046 159 A HN 0.269 nan 8.150 nan 0.000 0.496 160 T N 4.805 119.335 114.554 -0.039 0.000 2.919 160 T HA 0.385 4.736 4.350 0.002 0.000 0.302 160 T C -2.156 172.469 174.700 -0.125 0.000 1.031 160 T CA -0.253 61.777 62.100 -0.116 0.000 1.127 160 T CB 0.303 69.114 68.868 -0.095 0.000 0.952 160 T HN 0.523 nan 8.240 nan 0.000 0.540 161 P HA 0.151 nan 4.420 nan 0.000 0.267 161 P C -0.078 177.227 177.300 0.008 0.000 1.200 161 P CA -0.404 62.497 63.100 -0.332 0.000 0.772 161 P CB 0.391 31.282 31.700 -1.349 0.000 0.855 162 I N 0.000 120.756 120.570 0.310 0.000 2.984 162 I HA 0.000 4.171 4.170 0.002 0.000 0.288 162 I CA 0.000 61.536 61.300 0.393 0.000 1.566 162 I CB 0.000 38.133 38.000 0.222 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494