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 2f5g_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELKSTRHTKY LCNYHFVWIP KHRRNTLVNE IAEYTKEVLK SIAEELGCEI DATA SEQUENCE IALEVMPDHI HLFVNCPPRY APSYLANYFK GKSARLILKK FPQLNKGKLW DATA SEQUENCE TRSYFVATAG NVSSEVIKKY IEEQWRKEGE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.543 176.600 -0.095 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 3 L N 1.640 122.802 121.223 -0.102 0.000 2.525 3 L HA 0.100 4.440 4.340 0.001 0.000 0.278 3 L C 0.698 177.421 176.870 -0.244 0.000 1.218 3 L CA 0.757 55.500 54.840 -0.162 0.000 0.878 3 L CB 0.150 42.138 42.059 -0.119 0.000 1.127 3 L HN 0.187 nan 8.230 nan 0.000 0.492 4 K N 1.778 121.893 120.400 -0.474 0.000 2.166 4 K HA 0.641 4.961 4.320 0.001 0.000 0.245 4 K C -0.760 175.432 176.600 -0.681 0.000 0.967 4 K CA -0.664 55.274 56.287 -0.583 0.000 0.863 4 K CB 1.988 34.065 32.500 -0.705 0.000 1.107 4 K HN 0.529 nan 8.250 nan 0.000 0.436 5 S N -0.415 115.070 115.700 -0.358 0.000 2.667 5 S HA 0.592 5.062 4.470 0.001 0.000 0.292 5 S C -0.828 173.773 174.600 0.002 0.000 1.126 5 S CA -0.731 57.372 58.200 -0.161 0.000 0.881 5 S CB 2.156 65.308 63.200 -0.081 0.000 1.132 5 S HN 0.647 nan 8.310 nan 0.000 0.492 6 T N -0.809 113.788 114.554 0.072 0.000 2.671 6 T HA 0.397 4.748 4.350 0.001 0.000 0.300 6 T C 0.767 175.511 174.700 0.074 0.000 1.238 6 T CA -0.597 61.564 62.100 0.102 0.000 1.020 6 T CB 1.263 70.231 68.868 0.166 0.000 1.503 6 T HN 0.545 nan 8.240 nan 0.000 0.497 7 R N -0.469 120.090 120.500 0.097 0.000 2.105 7 R HA -0.078 4.263 4.340 0.001 0.000 0.239 7 R C 0.337 176.600 176.300 -0.061 0.000 1.135 7 R CA 1.992 58.133 56.100 0.068 0.000 0.967 7 R CB -0.191 30.239 30.300 0.216 0.000 0.861 7 R HN 0.608 nan 8.270 nan 0.000 0.442 8 H N -1.407 117.682 119.070 0.031 0.000 2.637 8 H HA 0.347 4.903 4.556 0.001 0.000 0.245 8 H C -1.220 174.148 175.328 0.066 0.000 1.190 8 H CA -0.205 55.864 56.048 0.035 0.000 0.934 8 H CB 1.322 31.091 29.762 0.012 0.000 1.950 8 H HN -0.015 nan 8.280 nan 0.000 0.614 9 T N 0.469 115.125 114.554 0.170 0.000 2.942 9 T HA 0.358 4.709 4.350 0.001 0.000 0.327 9 T C -1.054 173.747 174.700 0.168 0.000 1.360 9 T CA -1.096 61.114 62.100 0.184 0.000 1.055 9 T CB 2.450 71.447 68.868 0.215 0.000 1.261 9 T HN -0.062 nan 8.240 nan 0.000 0.485 10 K N 2.473 122.942 120.400 0.114 0.000 2.463 10 K HA 0.606 4.927 4.320 0.001 0.000 0.255 10 K C -1.432 175.170 176.600 0.003 0.000 0.942 10 K CA -0.708 55.571 56.287 -0.014 0.000 0.814 10 K CB 1.980 34.471 32.500 -0.016 0.000 1.122 10 K HN 0.828 nan 8.250 nan 0.000 0.425 11 Y N -0.432 119.833 120.300 -0.059 0.000 2.609 11 Y HA 0.707 5.258 4.550 0.001 0.000 0.336 11 Y C -1.446 174.422 175.900 -0.054 0.000 1.129 11 Y CA -1.369 56.692 58.100 -0.065 0.000 1.040 11 Y CB 1.699 40.134 38.460 -0.041 0.000 1.310 11 Y HN 0.373 nan 8.280 nan 0.000 0.460 12 L N 3.068 124.376 121.223 0.141 0.000 2.617 12 L HA 0.530 4.871 4.340 0.001 0.000 0.259 12 L C -1.888 174.998 176.870 0.027 0.000 0.995 12 L CA -0.272 54.601 54.840 0.054 0.000 0.899 12 L CB 0.745 42.784 42.059 -0.033 0.000 1.181 12 L HN 0.986 nan 8.230 nan 0.000 0.437 13 C N 2.897 122.224 119.300 0.046 0.000 2.294 13 C HA 0.545 5.005 4.460 0.001 0.000 0.319 13 C C -0.067 174.728 174.990 -0.324 0.000 1.164 13 C CA -0.900 58.021 59.018 -0.162 0.000 1.497 13 C CB 0.169 27.901 27.740 -0.013 0.000 2.061 13 C HN 0.612 nan 8.230 nan 0.000 0.438 14 N N 2.144 120.562 118.700 -0.470 0.000 2.362 14 N HA 0.625 5.365 4.740 0.001 0.000 0.298 14 N C -1.242 173.957 175.510 -0.518 0.000 1.048 14 N CA -0.295 52.514 53.050 -0.401 0.000 0.858 14 N CB 1.502 39.830 38.487 -0.264 0.000 1.218 14 N HN 0.585 nan 8.380 nan 0.000 0.488 15 Y N -0.229 120.062 120.300 -0.015 0.000 2.492 15 Y HA 0.324 4.874 4.550 0.001 0.000 0.346 15 Y C 0.059 175.925 175.900 -0.057 0.000 0.997 15 Y CA -0.893 57.142 58.100 -0.109 0.000 1.025 15 Y CB 1.624 39.845 38.460 -0.399 0.000 1.263 15 Y HN 0.349 nan 8.280 nan 0.000 0.454 16 H N 2.933 122.104 119.070 0.168 0.000 2.488 16 H HA 0.373 4.929 4.556 0.001 0.000 0.322 16 H C -1.410 173.941 175.328 0.038 0.000 1.078 16 H CA -0.485 55.718 56.048 0.259 0.000 1.260 16 H CB 0.994 30.899 29.762 0.239 0.000 1.425 16 H HN 0.529 nan 8.280 nan 0.000 0.471 17 F N 1.940 122.191 119.950 0.501 0.000 2.482 17 F HA 0.375 4.902 4.527 0.000 0.000 0.331 17 F C -0.107 175.923 175.800 0.385 0.000 1.115 17 F CA -0.823 57.445 58.000 0.448 0.000 0.955 17 F CB 1.834 41.057 39.000 0.372 0.000 1.136 17 F HN 0.116 nan 8.300 nan 0.000 0.452 18 V N 2.628 122.910 119.914 0.613 0.000 2.686 18 V HA 0.556 4.676 4.120 0.001 0.000 0.306 18 V C -1.333 175.016 176.094 0.424 0.000 1.065 18 V CA -0.881 61.580 62.300 0.268 0.000 0.894 18 V CB 1.765 33.585 31.823 -0.005 0.000 1.004 18 V HN 0.832 nan 8.190 nan 0.000 0.424 19 W N 5.258 126.614 121.300 0.094 0.000 3.005 19 W HA 0.878 5.539 4.660 0.001 0.000 0.343 19 W C -1.660 174.894 176.519 0.058 0.000 1.243 19 W CA -1.308 56.071 57.345 0.056 0.000 1.186 19 W CB 1.039 30.470 29.460 -0.048 0.000 1.453 19 W HN 0.675 nan 8.180 nan 0.000 0.575 20 I N -1.224 119.579 120.570 0.388 0.000 2.892 20 I HA 0.802 4.972 4.170 0.001 0.000 0.306 20 I C -2.695 173.755 176.117 0.554 0.000 1.078 20 I CA -2.856 58.648 61.300 0.340 0.000 1.032 20 I CB 2.198 40.331 38.000 0.222 0.000 1.229 20 I HN 0.050 nan 8.210 nan 0.000 0.435 21 P HA 0.133 nan 4.420 nan 0.000 0.273 21 P C -0.209 177.220 177.300 0.214 0.000 1.250 21 P CA -0.215 63.156 63.100 0.452 0.000 0.793 21 P CB 0.712 32.585 31.700 0.287 0.000 1.011 22 K N 0.395 120.819 120.400 0.040 0.000 2.166 22 K HA -0.057 4.263 4.320 0.001 0.000 0.201 22 K C 1.327 177.692 176.600 -0.392 0.000 1.052 22 K CA 1.144 57.294 56.287 -0.228 0.000 0.969 22 K CB 0.081 32.281 32.500 -0.500 0.000 0.761 22 K HN 0.485 nan 8.250 nan 0.000 0.459 23 H N -0.677 118.429 119.070 0.060 0.000 2.481 23 H HA 0.264 4.820 4.556 0.001 0.000 0.291 23 H C 0.163 175.515 175.328 0.039 0.000 1.009 23 H CA 0.249 56.322 56.048 0.041 0.000 1.282 23 H CB 0.701 30.476 29.762 0.021 0.000 1.457 23 H HN -0.030 nan 8.280 nan 0.000 0.525 24 R N 0.709 121.315 120.500 0.176 0.000 2.750 24 R HA 0.430 4.771 4.340 0.001 0.000 0.281 24 R C 0.470 176.822 176.300 0.088 0.000 0.972 24 R CA -0.636 55.528 56.100 0.108 0.000 0.912 24 R CB 2.157 32.509 30.300 0.086 0.000 1.187 24 R HN 0.022 nan 8.270 nan 0.000 0.464 25 R N 0.496 121.038 120.500 0.069 0.000 2.313 25 R HA 0.042 4.382 4.340 0.001 0.000 0.199 25 R C 0.667 177.000 176.300 0.055 0.000 0.958 25 R CA 0.410 56.550 56.100 0.068 0.000 1.047 25 R CB 0.143 30.477 30.300 0.056 0.000 0.955 25 R HN 0.477 nan 8.270 nan 0.000 0.481 26 N N 0.664 119.389 118.700 0.043 0.000 2.467 26 N HA 0.057 4.798 4.740 0.001 0.000 0.278 26 N C -0.045 175.474 175.510 0.015 0.000 1.306 26 N CA -0.007 53.058 53.050 0.024 0.000 0.905 26 N CB 0.723 39.218 38.487 0.013 0.000 1.236 26 N HN -0.034 nan 8.380 nan 0.000 0.509 27 T N 0.197 114.770 114.554 0.032 0.000 2.770 27 T HA 0.107 4.458 4.350 0.001 0.000 0.258 27 T C 1.095 175.792 174.700 -0.005 0.000 1.039 27 T CA 0.620 62.731 62.100 0.018 0.000 1.143 27 T CB 0.167 69.065 68.868 0.050 0.000 0.866 27 T HN 0.256 nan 8.240 nan 0.000 0.428 28 L N 3.820 125.059 121.223 0.027 0.000 2.384 28 L HA 0.379 4.719 4.340 0.001 0.000 0.258 28 L C -0.260 176.605 176.870 -0.008 0.000 1.266 28 L CA -0.620 54.234 54.840 0.024 0.000 1.162 28 L CB -0.672 41.431 42.059 0.075 0.000 1.375 28 L HN 0.114 nan 8.230 nan 0.000 0.420 29 V N -1.574 118.316 119.914 -0.040 0.000 3.102 29 V HA 0.654 4.775 4.120 0.001 0.000 0.312 29 V C 0.346 176.404 176.094 -0.060 0.000 1.135 29 V CA -0.945 61.331 62.300 -0.040 0.000 1.022 29 V CB 1.729 33.530 31.823 -0.037 0.000 1.056 29 V HN 0.660 nan 8.190 nan 0.000 0.436 30 N N 1.123 119.801 118.700 -0.036 0.000 1.129 30 N HA -0.325 4.416 4.740 0.001 0.000 0.117 30 N C 1.106 176.602 175.510 -0.023 0.000 0.722 30 N CA 2.209 55.241 53.050 -0.030 0.000 0.850 30 N CB -0.829 37.631 38.487 -0.044 0.000 1.124 30 N HN 1.018 nan 8.380 nan 0.000 0.607 31 E N 1.010 121.187 120.200 -0.039 0.000 2.160 31 E HA -0.014 4.336 4.350 0.001 0.000 0.195 31 E C 2.079 178.680 176.600 0.002 0.000 0.991 31 E CA 1.393 57.806 56.400 0.022 0.000 0.810 31 E CB -0.191 29.548 29.700 0.065 0.000 0.742 31 E HN 0.511 nan 8.360 nan 0.000 0.466 32 I N 0.558 120.959 120.570 -0.282 0.000 2.179 32 I HA -0.292 3.879 4.170 0.001 0.000 0.242 32 I C 2.367 178.516 176.117 0.053 0.000 1.088 32 I CA 1.141 62.256 61.300 -0.308 0.000 1.357 32 I CB -0.377 37.376 38.000 -0.411 0.000 1.051 32 I HN 0.119 nan 8.210 nan 0.000 0.409 33 A N 1.131 123.965 122.820 0.023 0.000 1.902 33 A HA -0.251 4.069 4.320 0.001 0.000 0.217 33 A C 2.293 179.939 177.584 0.104 0.000 1.181 33 A CA 1.947 54.022 52.037 0.064 0.000 0.623 33 A CB -0.756 18.256 19.000 0.021 0.000 0.818 33 A HN 0.647 nan 8.150 nan 0.000 0.443 34 E N -1.890 118.382 120.200 0.119 0.000 2.072 34 E HA -0.263 4.087 4.350 0.001 0.000 0.191 34 E C 1.928 178.657 176.600 0.214 0.000 0.985 34 E CA 1.505 57.990 56.400 0.141 0.000 0.801 34 E CB -0.565 29.215 29.700 0.132 0.000 0.750 34 E HN 0.613 nan 8.360 nan 0.000 0.452 35 Y N 2.174 122.575 120.300 0.169 0.000 2.242 35 Y HA -0.102 4.449 4.550 0.001 0.000 0.291 35 Y C 2.284 178.299 175.900 0.192 0.000 1.137 35 Y CA 1.889 60.111 58.100 0.203 0.000 1.181 35 Y CB -0.461 38.204 38.460 0.342 0.000 0.989 35 Y HN 0.039 nan 8.280 nan 0.000 0.527 36 T N 0.508 115.170 114.554 0.180 0.000 2.746 36 T HA -0.190 4.160 4.350 0.001 0.000 0.267 36 T C 1.823 176.563 174.700 0.067 0.000 1.039 36 T CA 1.931 64.111 62.100 0.132 0.000 1.142 36 T CB -0.139 68.869 68.868 0.235 0.000 0.866 36 T HN 0.313 nan 8.240 nan 0.000 0.444 37 K N 0.826 121.264 120.400 0.062 0.000 2.057 37 K HA -0.132 4.189 4.320 0.001 0.000 0.207 37 K C 2.446 179.058 176.600 0.020 0.000 1.049 37 K CA 1.372 57.682 56.287 0.039 0.000 0.931 37 K CB -0.157 32.365 32.500 0.037 0.000 0.714 37 K HN 0.485 nan 8.250 nan 0.000 0.440 38 E N 1.213 121.412 120.200 -0.002 0.000 2.058 38 E HA -0.195 4.155 4.350 0.001 0.000 0.194 38 E C 2.014 178.567 176.600 -0.078 0.000 0.997 38 E CA 1.816 58.201 56.400 -0.024 0.000 0.801 38 E CB 0.017 29.718 29.700 0.001 0.000 0.746 38 E HN 0.212 nan 8.360 nan 0.000 0.450 39 V N -0.604 119.186 119.914 -0.207 0.000 2.515 39 V HA -0.173 3.948 4.120 0.001 0.000 0.250 39 V C 2.372 178.482 176.094 0.027 0.000 1.058 39 V CA 1.320 63.524 62.300 -0.160 0.000 1.064 39 V CB -0.662 30.984 31.823 -0.295 0.000 0.675 39 V HN 0.232 nan 8.190 nan 0.000 0.461 40 L N -0.292 120.986 121.223 0.093 0.000 2.093 40 L HA -0.097 4.244 4.340 0.001 0.000 0.208 40 L C 2.890 179.888 176.870 0.213 0.000 1.085 40 L CA 1.932 56.906 54.840 0.222 0.000 0.755 40 L CB -0.572 41.594 42.059 0.177 0.000 0.904 40 L HN 0.296 nan 8.230 nan 0.000 0.435 41 K N -0.605 119.861 120.400 0.111 0.000 2.057 41 K HA -0.165 4.156 4.320 0.001 0.000 0.207 41 K C 2.401 179.056 176.600 0.093 0.000 1.049 41 K CA 1.580 57.924 56.287 0.095 0.000 0.931 41 K CB -0.257 32.275 32.500 0.054 0.000 0.714 41 K HN 0.101 nan 8.250 nan 0.000 0.440 42 S N 1.065 116.803 115.700 0.064 0.000 2.382 42 S HA -0.098 4.372 4.470 0.001 0.000 0.228 42 S C 1.935 176.560 174.600 0.041 0.000 1.027 42 S CA 0.936 59.162 58.200 0.044 0.000 0.991 42 S CB -0.201 63.012 63.200 0.022 0.000 0.823 42 S HN 0.193 nan 8.310 nan 0.000 0.469 43 I N 1.545 122.151 120.570 0.060 0.000 2.315 43 I HA -0.109 4.061 4.170 0.001 0.000 0.248 43 I C 2.790 178.842 176.117 -0.109 0.000 1.117 43 I CA 0.969 62.252 61.300 -0.027 0.000 1.404 43 I CB -0.519 37.450 38.000 -0.053 0.000 1.071 43 I HN 0.368 nan 8.210 nan 0.000 0.419 44 A N 1.269 124.171 122.820 0.138 0.000 1.883 44 A HA -0.284 4.037 4.320 0.001 0.000 0.217 44 A C 2.242 179.857 177.584 0.050 0.000 1.186 44 A CA 2.222 54.378 52.037 0.198 0.000 0.624 44 A CB -0.710 18.474 19.000 0.307 0.000 0.822 44 A HN 0.562 nan 8.150 nan 0.000 0.444 45 E N 0.165 120.393 120.200 0.047 0.000 2.150 45 E HA -0.220 4.130 4.350 0.001 0.000 0.193 45 E C 1.845 178.445 176.600 -0.000 0.000 0.985 45 E CA 1.557 57.974 56.400 0.029 0.000 0.814 45 E CB -0.361 29.360 29.700 0.035 0.000 0.752 45 E HN 0.711 nan 8.360 nan 0.000 0.466 46 E N 0.298 120.479 120.200 -0.030 0.000 2.110 46 E HA -0.147 4.204 4.350 0.001 0.000 0.193 46 E C 1.580 178.124 176.600 -0.093 0.000 0.988 46 E CA 1.139 57.511 56.400 -0.047 0.000 0.804 46 E CB -0.028 29.646 29.700 -0.043 0.000 0.745 46 E HN 0.445 nan 8.360 nan 0.000 0.458 47 L N -0.367 120.745 121.223 -0.184 0.000 2.611 47 L HA 0.234 4.574 4.340 0.001 0.000 0.229 47 L C 1.182 178.058 176.870 0.011 0.000 1.137 47 L CA 0.283 54.992 54.840 -0.219 0.000 0.901 47 L CB 0.332 42.019 42.059 -0.620 0.000 1.098 47 L HN 0.324 nan 8.230 nan 0.000 0.456 48 G N -0.115 108.704 108.800 0.032 0.000 2.198 48 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 48 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 48 G C 0.158 175.124 174.900 0.111 0.000 1.025 48 G CA 0.119 45.269 45.100 0.084 0.000 0.769 48 G HN 0.383 nan 8.290 nan 0.000 0.507 49 C N -0.223 119.134 119.300 0.094 0.000 2.370 49 C HA 0.704 5.165 4.460 0.001 0.000 0.354 49 C C 0.618 175.672 174.990 0.108 0.000 1.218 49 C CA -0.696 58.403 59.018 0.135 0.000 2.154 49 C CB 1.618 29.477 27.740 0.197 0.000 2.391 49 C HN 0.569 nan 8.230 nan 0.000 0.540 50 E N 1.927 122.177 120.200 0.084 0.000 2.129 50 E HA 0.440 4.790 4.350 0.001 0.000 0.268 50 E C -0.992 175.605 176.600 -0.004 0.000 0.900 50 E CA -0.309 56.112 56.400 0.035 0.000 0.755 50 E CB 0.659 30.366 29.700 0.011 0.000 1.117 50 E HN 0.594 nan 8.360 nan 0.000 0.410 51 I N 6.217 126.788 120.570 0.001 0.000 2.533 51 I HA 0.001 4.172 4.170 0.001 0.000 0.284 51 I C 1.186 177.257 176.117 -0.078 0.000 1.109 51 I CA 0.196 61.475 61.300 -0.035 0.000 1.412 51 I CB 0.728 38.724 38.000 -0.007 0.000 1.396 51 I HN 0.707 nan 8.210 nan 0.000 0.543 52 I N 5.423 125.899 120.570 -0.157 0.000 2.628 52 I HA 0.174 4.344 4.170 0.001 0.000 0.255 52 I C 0.902 177.003 176.117 -0.026 0.000 1.119 52 I CA 0.473 61.675 61.300 -0.164 0.000 1.448 52 I CB 0.098 37.818 38.000 -0.468 0.000 1.133 52 I HN 0.650 nan 8.210 nan 0.000 0.438 53 A N 0.853 123.683 122.820 0.017 0.000 2.566 53 A HA 0.705 5.025 4.320 0.001 0.000 0.297 53 A C -1.847 175.717 177.584 -0.033 0.000 1.059 53 A CA -0.332 51.718 52.037 0.022 0.000 0.691 53 A CB 1.764 20.806 19.000 0.070 0.000 1.282 53 A HN 0.063 nan 8.150 nan 0.000 0.401 54 L N 1.349 122.535 121.223 -0.061 0.000 2.441 54 L HA 0.638 4.978 4.340 0.001 0.000 0.270 54 L C -0.945 175.866 176.870 -0.097 0.000 0.973 54 L CA -0.051 54.736 54.840 -0.089 0.000 0.842 54 L CB 1.722 43.742 42.059 -0.065 0.000 1.239 54 L HN 0.729 nan 8.230 nan 0.000 0.406 55 E N 5.010 125.135 120.200 -0.126 0.000 2.113 55 E HA 0.487 4.837 4.350 0.001 0.000 0.273 55 E C -1.045 175.442 176.600 -0.188 0.000 0.924 55 E CA -0.846 55.482 56.400 -0.120 0.000 0.764 55 E CB 2.330 31.983 29.700 -0.077 0.000 1.104 55 E HN 0.354 nan 8.360 nan 0.000 0.406 56 V N 5.277 125.097 119.914 -0.158 0.000 2.277 56 V HA 0.204 4.325 4.120 0.001 0.000 0.269 56 V C -0.185 175.803 176.094 -0.177 0.000 1.036 56 V CA -0.449 61.752 62.300 -0.164 0.000 0.821 56 V CB 0.318 32.103 31.823 -0.063 0.000 1.052 56 V HN 0.720 nan 8.190 nan 0.000 0.462 57 M N 5.310 124.717 119.600 -0.322 0.000 2.471 57 M HA 0.455 4.936 4.480 0.001 0.000 0.309 57 M C -1.464 174.746 176.300 -0.149 0.000 1.186 57 M CA -2.761 52.374 55.300 -0.274 0.000 1.008 57 M CB 0.910 33.216 32.600 -0.490 0.000 1.551 57 M HN 0.068 nan 8.290 nan 0.000 0.477 58 P HA -0.173 nan 4.420 nan 0.000 0.216 58 P C 0.269 177.591 177.300 0.038 0.000 1.150 58 P CA 1.580 64.678 63.100 -0.002 0.000 0.843 58 P CB 0.103 31.809 31.700 0.009 0.000 0.787 59 D N -2.799 117.640 120.400 0.064 0.000 2.440 59 D HA 0.018 4.658 4.640 0.001 0.000 0.216 59 D C 0.374 176.797 176.300 0.205 0.000 1.150 59 D CA -0.229 53.851 54.000 0.134 0.000 0.832 59 D CB -0.591 40.289 40.800 0.133 0.000 0.992 59 D HN 0.328 nan 8.370 nan 0.000 0.502 60 H N -1.944 117.124 119.070 -0.002 0.000 2.969 60 H HA 0.437 4.994 4.556 0.001 0.000 0.304 60 H C -2.043 173.162 175.328 -0.204 0.000 1.400 60 H CA -0.881 55.113 56.048 -0.091 0.000 1.182 60 H CB -0.040 29.661 29.762 -0.101 0.000 1.865 60 H HN -0.157 nan 8.280 nan 0.000 0.512 61 I N 1.600 121.907 120.570 -0.439 0.000 2.509 61 I HA 0.281 4.451 4.170 0.001 0.000 0.293 61 I C -0.270 175.609 176.117 -0.396 0.000 1.020 61 I CA -0.246 60.661 61.300 -0.655 0.000 1.088 61 I CB 1.721 38.919 38.000 -1.336 0.000 1.267 61 I HN 0.675 nan 8.210 nan 0.000 0.430 62 H N 6.402 125.293 119.070 -0.300 0.000 2.860 62 H HA 0.584 5.141 4.556 0.001 0.000 0.312 62 H C -1.695 173.583 175.328 -0.084 0.000 0.995 62 H CA -0.968 55.021 56.048 -0.099 0.000 1.311 62 H CB 1.343 31.123 29.762 0.030 0.000 1.478 62 H HN 0.526 nan 8.280 nan 0.000 0.508 63 L N 6.626 127.948 121.223 0.164 0.000 2.280 63 L HA 0.339 4.680 4.340 0.001 0.000 0.287 63 L C -1.861 175.189 176.870 0.301 0.000 1.023 63 L CA -0.593 54.295 54.840 0.080 0.000 0.819 63 L CB 0.744 42.769 42.059 -0.056 0.000 1.212 63 L HN 0.505 nan 8.230 nan 0.000 0.420 64 F N 6.509 126.427 119.950 -0.053 0.000 2.375 64 F HA 0.735 5.263 4.527 0.001 0.000 0.361 64 F C -1.054 174.714 175.800 -0.054 0.000 1.117 64 F CA -0.885 57.056 58.000 -0.099 0.000 1.037 64 F CB 1.201 40.072 39.000 -0.214 0.000 1.192 64 F HN 0.227 nan 8.300 nan 0.000 0.452 65 V N 5.723 125.583 119.914 -0.090 0.000 2.925 65 V HA 0.362 4.482 4.120 0.001 0.000 0.311 65 V C -0.699 175.342 176.094 -0.088 0.000 1.104 65 V CA -1.216 61.021 62.300 -0.104 0.000 0.954 65 V CB 2.237 34.113 31.823 0.088 0.000 1.022 65 V HN 0.710 nan 8.190 nan 0.000 0.427 66 N N 1.838 120.485 118.700 -0.089 0.000 2.426 66 N HA 0.450 5.191 4.740 0.001 0.000 0.275 66 N C -1.133 174.463 175.510 0.144 0.000 1.019 66 N CA -0.056 52.980 53.050 -0.023 0.000 0.941 66 N CB 1.397 39.840 38.487 -0.074 0.000 1.123 66 N HN 0.766 nan 8.380 nan 0.000 0.486 67 C N 3.188 122.635 119.300 0.245 0.000 2.889 67 C HA 0.588 5.048 4.460 0.001 0.000 0.307 67 C C -2.369 172.766 174.990 0.241 0.000 1.251 67 C CA -1.262 57.940 59.018 0.308 0.000 1.593 67 C CB 1.697 29.697 27.740 0.434 0.000 2.104 67 C HN 0.601 nan 8.230 nan 0.000 0.476 68 P HA 0.166 nan 4.420 nan 0.000 0.271 68 P C -1.794 175.391 177.300 -0.191 0.000 1.218 68 P CA -0.697 62.304 63.100 -0.165 0.000 0.780 68 P CB 0.333 31.968 31.700 -0.108 0.000 0.901 69 P HA -0.085 nan 4.420 nan 0.000 0.234 69 P C 0.830 178.001 177.300 -0.215 0.000 1.167 69 P CA 0.978 63.931 63.100 -0.246 0.000 0.763 69 P CB 0.088 31.601 31.700 -0.311 0.000 0.835 70 R N -1.485 118.792 120.500 -0.372 0.000 2.316 70 R HA -0.011 4.329 4.340 0.001 0.000 0.202 70 R C -0.025 176.005 176.300 -0.451 0.000 1.029 70 R CA 0.408 56.240 56.100 -0.447 0.000 1.018 70 R CB -0.777 29.154 30.300 -0.615 0.000 0.888 70 R HN 0.122 nan 8.270 nan 0.000 0.471 71 Y N 0.944 121.169 120.300 -0.124 0.000 2.360 71 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 71 Y C 0.404 176.279 175.900 -0.041 0.000 1.039 71 Y CA -1.524 56.508 58.100 -0.113 0.000 1.109 71 Y CB 1.480 39.921 38.460 -0.032 0.000 1.201 71 Y HN 0.043 nan 8.280 nan 0.000 0.458 72 A N 4.915 127.825 122.820 0.150 0.000 2.340 72 A HA 0.402 4.723 4.320 0.001 0.000 0.268 72 A C -1.765 175.879 177.584 0.101 0.000 1.100 72 A CA -1.454 50.650 52.037 0.111 0.000 0.803 72 A CB 0.363 19.429 19.000 0.110 0.000 1.043 72 A HN 0.624 nan 8.150 nan 0.000 0.488 73 P HA -0.149 nan 4.420 nan 0.000 0.216 73 P C 1.653 179.045 177.300 0.154 0.000 1.153 73 P CA 2.018 65.130 63.100 0.020 0.000 0.858 73 P CB 0.196 31.895 31.700 -0.000 0.000 0.789 74 S N -2.032 113.769 115.700 0.169 0.000 2.382 74 S HA -0.196 4.274 4.470 0.001 0.000 0.228 74 S C 1.811 176.418 174.600 0.012 0.000 1.027 74 S CA 0.975 59.267 58.200 0.155 0.000 0.991 74 S CB -1.143 62.189 63.200 0.219 0.000 0.823 74 S HN 0.207 nan 8.310 nan 0.000 0.469 75 Y N 2.149 122.427 120.300 -0.037 0.000 2.181 75 Y HA -0.082 4.468 4.550 0.001 0.000 0.288 75 Y C 1.859 177.662 175.900 -0.162 0.000 1.146 75 Y CA 1.286 59.353 58.100 -0.054 0.000 1.164 75 Y CB -0.363 38.110 38.460 0.022 0.000 0.982 75 Y HN 0.135 nan 8.280 nan 0.000 0.515 76 L N -0.406 120.751 121.223 -0.111 0.000 2.017 76 L HA -0.224 4.116 4.340 0.001 0.000 0.208 76 L C 2.822 179.387 176.870 -0.509 0.000 1.073 76 L CA 1.240 55.885 54.840 -0.325 0.000 0.745 76 L CB -1.086 40.853 42.059 -0.199 0.000 0.894 76 L HN 0.311 nan 8.230 nan 0.000 0.432 77 A N 0.250 122.626 122.820 -0.739 0.000 1.883 77 A HA -0.231 4.090 4.320 0.001 0.000 0.217 77 A C 2.073 179.178 177.584 -0.800 0.000 1.186 77 A CA 2.078 53.507 52.037 -1.013 0.000 0.624 77 A CB -0.652 17.477 19.000 -1.452 0.000 0.822 77 A HN 0.477 nan 8.150 nan 0.000 0.444 78 N N -2.010 116.324 118.700 -0.609 0.000 2.331 78 N HA -0.115 4.625 4.740 0.001 0.000 0.180 78 N C 1.544 176.788 175.510 -0.442 0.000 1.019 78 N CA 1.281 54.053 53.050 -0.463 0.000 0.881 78 N CB -0.367 37.931 38.487 -0.314 0.000 0.972 78 N HN 0.712 nan 8.380 nan 0.000 0.435 79 Y N 0.294 120.214 120.300 -0.633 0.000 2.184 79 Y HA -0.111 4.439 4.550 0.001 0.000 0.290 79 Y C 1.923 177.509 175.900 -0.523 0.000 1.129 79 Y CA 1.287 59.002 58.100 -0.641 0.000 1.144 79 Y CB -0.236 37.712 38.460 -0.854 0.000 0.995 79 Y HN -0.167 nan 8.280 nan 0.000 0.513 80 F N 0.654 120.430 119.950 -0.290 0.000 2.102 80 F HA -0.216 4.311 4.527 0.000 0.000 0.298 80 F C 2.251 177.819 175.800 -0.387 0.000 1.105 80 F CA 1.841 59.669 58.000 -0.286 0.000 1.239 80 F CB -0.475 38.307 39.000 -0.363 0.000 0.991 80 F HN -0.069 nan 8.300 nan 0.000 0.474 81 K N -0.434 119.643 120.400 -0.538 0.000 2.031 81 K HA -0.046 4.274 4.320 0.001 0.000 0.205 81 K C 2.462 179.024 176.600 -0.063 0.000 1.049 81 K CA 1.171 57.069 56.287 -0.648 0.000 0.939 81 K CB -0.950 30.918 32.500 -1.054 0.000 0.717 81 K HN 0.329 nan 8.250 nan 0.000 0.438 82 G N 1.754 110.447 108.800 -0.179 0.000 2.421 82 G HA2 -0.292 3.669 3.960 0.001 0.000 0.216 82 G HA3 -0.292 3.669 3.960 0.001 0.000 0.216 82 G C 1.518 176.352 174.900 -0.110 0.000 1.171 82 G CA 0.904 45.930 45.100 -0.124 0.000 0.775 82 G HN 0.206 nan 8.290 nan 0.000 0.543 83 K N 0.762 121.044 120.400 -0.198 0.000 2.103 83 K HA -0.065 4.256 4.320 0.001 0.000 0.204 83 K C 2.874 179.473 176.600 -0.001 0.000 1.052 83 K CA 1.490 57.679 56.287 -0.163 0.000 0.945 83 K CB -0.124 32.208 32.500 -0.280 0.000 0.722 83 K HN 0.419 nan 8.250 nan 0.000 0.443 84 S N 0.245 116.012 115.700 0.112 0.000 2.383 84 S HA -0.089 4.381 4.470 0.001 0.000 0.227 84 S C 2.204 176.955 174.600 0.251 0.000 1.026 84 S CA 0.843 59.185 58.200 0.238 0.000 0.981 84 S CB -0.354 63.105 63.200 0.432 0.000 0.818 84 S HN 0.344 nan 8.310 nan 0.000 0.472 85 A N 2.764 125.750 122.820 0.277 0.000 1.902 85 A HA -0.065 4.256 4.320 0.001 0.000 0.217 85 A C 2.347 179.932 177.584 0.001 0.000 1.181 85 A CA 1.471 53.520 52.037 0.020 0.000 0.623 85 A CB -0.801 18.174 19.000 -0.040 0.000 0.818 85 A HN 0.502 nan 8.150 nan 0.000 0.443 86 R N -0.093 120.416 120.500 0.015 0.000 2.073 86 R HA -0.096 4.245 4.340 0.001 0.000 0.234 86 R C 2.029 178.348 176.300 0.032 0.000 1.134 86 R CA 1.802 57.901 56.100 -0.001 0.000 0.952 86 R CB -0.569 29.713 30.300 -0.029 0.000 0.850 86 R HN 0.557 nan 8.270 nan 0.000 0.433 87 L N 0.351 121.616 121.223 0.069 0.000 2.027 87 L HA -0.161 4.179 4.340 0.001 0.000 0.206 87 L C 2.568 179.591 176.870 0.255 0.000 1.074 87 L CA 1.174 56.100 54.840 0.143 0.000 0.745 87 L CB -0.357 41.783 42.059 0.135 0.000 0.898 87 L HN 0.187 nan 8.230 nan 0.000 0.433 88 I N -0.372 120.355 120.570 0.262 0.000 2.252 88 I HA -0.296 3.875 4.170 0.001 0.000 0.245 88 I C 2.371 178.611 176.117 0.205 0.000 1.102 88 I CA 1.302 62.813 61.300 0.353 0.000 1.385 88 I CB -0.219 37.944 38.000 0.272 0.000 1.064 88 I HN 0.207 nan 8.210 nan 0.000 0.414 89 L N 0.575 121.848 121.223 0.083 0.000 2.141 89 L HA -0.183 4.157 4.340 0.001 0.000 0.209 89 L C 2.603 179.480 176.870 0.012 0.000 1.094 89 L CA 1.173 56.037 54.840 0.039 0.000 0.763 89 L CB -0.515 41.537 42.059 -0.011 0.000 0.908 89 L HN 0.240 nan 8.230 nan 0.000 0.437 90 K N 0.929 121.326 120.400 -0.005 0.000 2.097 90 K HA -0.228 4.092 4.320 0.001 0.000 0.205 90 K C 2.209 178.730 176.600 -0.132 0.000 1.050 90 K CA 1.402 57.661 56.287 -0.047 0.000 0.938 90 K CB 0.112 32.593 32.500 -0.031 0.000 0.718 90 K HN 0.099 nan 8.250 nan 0.000 0.442 91 K N -0.422 119.836 120.400 -0.236 0.000 2.116 91 K HA -0.023 4.297 4.320 0.001 0.000 0.203 91 K C -0.320 175.870 176.600 -0.684 0.000 1.052 91 K CA 0.708 56.641 56.287 -0.590 0.000 0.952 91 K CB 0.154 32.005 32.500 -1.082 0.000 0.729 91 K HN 0.001 nan 8.250 nan 0.000 0.446 92 F N 1.903 121.807 119.950 -0.077 0.000 2.311 92 F HA 0.279 4.806 4.527 0.000 0.000 0.371 92 F C -1.604 174.169 175.800 -0.046 0.000 1.083 92 F CA -2.328 55.636 58.000 -0.061 0.000 1.113 92 F CB 1.653 40.627 39.000 -0.044 0.000 1.349 92 F HN 0.023 nan 8.300 nan 0.000 0.470 93 P HA -0.233 nan 4.420 nan 0.000 0.220 93 P C 1.003 178.329 177.300 0.044 0.000 1.148 93 P CA 1.368 64.493 63.100 0.041 0.000 0.803 93 P CB 0.136 31.843 31.700 0.012 0.000 0.782 94 Q N -0.522 119.317 119.800 0.065 0.000 2.488 94 Q HA 0.021 4.361 4.340 0.001 0.000 0.211 94 Q C 0.817 176.823 176.000 0.010 0.000 0.967 94 Q CA 0.217 56.036 55.803 0.027 0.000 0.926 94 Q CB -0.606 28.144 28.738 0.020 0.000 0.992 94 Q HN 0.288 nan 8.270 nan 0.000 0.506 95 L N 3.386 124.630 121.223 0.035 0.000 2.410 95 L HA 0.135 4.476 4.340 0.001 0.000 0.273 95 L C -0.232 176.627 176.870 -0.017 0.000 1.144 95 L CA -0.541 54.304 54.840 0.009 0.000 0.863 95 L CB 0.310 42.393 42.059 0.040 0.000 1.140 95 L HN 0.169 nan 8.230 nan 0.000 0.463 96 N N 5.655 124.322 118.700 -0.056 0.000 2.513 96 N HA 0.216 4.957 4.740 0.001 0.000 0.268 96 N C -0.190 175.270 175.510 -0.083 0.000 1.180 96 N CA -0.252 52.732 53.050 -0.110 0.000 0.948 96 N CB 0.808 39.154 38.487 -0.235 0.000 1.083 96 N HN 0.504 nan 8.380 nan 0.000 0.455 97 K N -0.440 119.921 120.400 -0.065 0.000 0.937 97 K HA -0.178 4.143 4.320 0.001 0.000 0.807 97 K C 0.894 177.500 176.600 0.010 0.000 2.012 97 K CA 0.864 57.144 56.287 -0.012 0.000 1.378 97 K CB -1.097 31.432 32.500 0.048 0.000 2.580 97 K HN 0.690 nan 8.250 nan 0.000 0.292 98 G N 0.258 109.071 108.800 0.022 0.000 2.777 98 G HA2 -0.029 3.932 3.960 0.001 0.000 0.211 98 G HA3 -0.029 3.932 3.960 0.001 0.000 0.211 98 G C -0.168 174.736 174.900 0.006 0.000 1.149 98 G CA 0.409 45.514 45.100 0.008 0.000 0.785 98 G HN 0.105 nan 8.290 nan 0.000 0.536 99 K N 0.377 120.798 120.400 0.035 0.000 2.274 99 K HA 0.414 4.735 4.320 0.001 0.000 0.262 99 K C 0.075 176.662 176.600 -0.022 0.000 0.961 99 K CA -0.771 55.523 56.287 0.011 0.000 0.833 99 K CB 2.313 34.836 32.500 0.038 0.000 1.102 99 K HN 0.037 nan 8.250 nan 0.000 0.436 100 L N 1.875 122.988 121.223 -0.185 0.000 2.221 100 L HA 0.282 4.622 4.340 0.001 0.000 0.202 100 L C -0.221 176.448 176.870 -0.334 0.000 1.074 100 L CA 1.016 55.622 54.840 -0.391 0.000 0.795 100 L CB 0.199 41.773 42.059 -0.808 0.000 0.960 100 L HN 0.540 nan 8.230 nan 0.000 0.458 101 W N -0.155 121.187 121.300 0.070 0.000 2.576 101 W HA 0.545 5.205 4.660 0.001 0.000 0.360 101 W C 0.622 177.159 176.519 0.029 0.000 1.109 101 W CA -0.613 56.782 57.345 0.083 0.000 1.237 101 W CB 0.388 29.866 29.460 0.032 0.000 1.369 101 W HN -0.049 nan 8.180 nan 0.000 0.609 102 T N -1.737 113.014 114.554 0.330 0.000 2.788 102 T HA 0.242 4.592 4.350 0.001 0.000 0.280 102 T C 0.812 175.616 174.700 0.174 0.000 0.984 102 T CA -0.611 61.594 62.100 0.175 0.000 0.972 102 T CB 1.423 70.380 68.868 0.149 0.000 1.039 102 T HN 0.594 nan 8.240 nan 0.000 0.530 103 R N 0.004 120.575 120.500 0.118 0.000 2.276 103 R HA 0.135 4.475 4.340 0.001 0.000 0.203 103 R C 1.040 177.421 176.300 0.135 0.000 1.017 103 R CA 0.142 56.306 56.100 0.108 0.000 1.010 103 R CB -0.208 30.135 30.300 0.072 0.000 0.900 103 R HN 0.641 nan 8.270 nan 0.000 0.469 104 S N -0.591 115.189 115.700 0.133 0.000 2.632 104 S HA 0.356 4.826 4.470 0.001 0.000 0.271 104 S C -1.020 173.728 174.600 0.246 0.000 1.260 104 S CA -0.663 57.601 58.200 0.106 0.000 1.010 104 S CB 0.631 63.873 63.200 0.070 0.000 0.965 104 S HN 0.290 nan 8.310 nan 0.000 0.534 105 Y N 0.557 120.946 120.300 0.148 0.000 2.641 105 Y HA 0.697 5.247 4.550 0.001 0.000 0.333 105 Y C -1.657 174.411 175.900 0.280 0.000 1.174 105 Y CA -1.671 56.577 58.100 0.246 0.000 1.057 105 Y CB 0.475 39.058 38.460 0.205 0.000 1.322 105 Y HN 0.578 nan 8.280 nan 0.000 0.457 106 F N 2.791 122.947 119.950 0.344 0.000 2.469 106 F HA 0.804 5.331 4.527 0.001 0.000 0.332 106 F C -1.663 174.334 175.800 0.328 0.000 1.103 106 F CA -1.202 56.913 58.000 0.191 0.000 0.979 106 F CB 1.758 40.811 39.000 0.087 0.000 1.137 106 F HN 0.662 nan 8.300 nan 0.000 0.463 107 V N 5.364 125.024 119.914 -0.422 0.000 2.733 107 V HA 0.902 5.022 4.120 0.001 0.000 0.306 107 V C -1.675 174.072 176.094 -0.580 0.000 1.084 107 V CA -0.195 61.924 62.300 -0.301 0.000 0.905 107 V CB 1.546 33.375 31.823 0.009 0.000 1.010 107 V HN 1.248 nan 8.190 nan 0.000 0.424 108 A N 3.969 126.620 122.820 -0.282 0.000 2.408 108 A HA 0.805 5.125 4.320 0.001 0.000 0.295 108 A C -0.108 177.546 177.584 0.116 0.000 1.040 108 A CA -0.077 51.896 52.037 -0.107 0.000 0.707 108 A CB 1.602 20.597 19.000 -0.008 0.000 1.235 108 A HN 1.314 nan 8.150 nan 0.000 0.418 109 T N 0.086 114.696 114.554 0.093 0.000 2.860 109 T HA 0.639 4.990 4.350 0.001 0.000 0.299 109 T C 0.257 175.008 174.700 0.086 0.000 1.045 109 T CA 0.244 62.369 62.100 0.042 0.000 1.071 109 T CB 1.294 70.164 68.868 0.003 0.000 0.985 109 T HN 1.925 nan 8.240 nan 0.000 0.537 110 A N 0.579 123.426 122.820 0.046 0.000 2.449 110 A HA 0.970 5.291 4.320 0.001 0.000 0.302 110 A C 0.179 177.801 177.584 0.063 0.000 1.048 110 A CA -0.268 51.851 52.037 0.138 0.000 0.708 110 A CB 1.493 20.679 19.000 0.311 0.000 1.274 110 A HN 1.968 nan 8.150 nan 0.000 0.410 111 G N 0.505 109.347 108.800 0.070 0.000 2.345 111 G HA2 0.401 4.362 3.960 0.001 0.000 0.310 111 G HA3 0.401 4.362 3.960 0.001 0.000 0.310 111 G C -1.780 173.136 174.900 0.027 0.000 1.476 111 G CA -0.890 44.232 45.100 0.037 0.000 0.978 111 G HN 0.975 nan 8.290 nan 0.000 0.656 112 N N -0.653 118.059 118.700 0.020 0.000 2.558 112 N HA 0.488 5.228 4.740 0.001 0.000 0.285 112 N C -0.795 174.720 175.510 0.008 0.000 1.112 112 N CA -0.576 52.484 53.050 0.016 0.000 0.857 112 N CB 2.604 41.104 38.487 0.021 0.000 1.376 112 N HN 0.460 nan 8.380 nan 0.000 0.526 113 V N 1.952 121.869 119.914 0.004 0.000 2.364 113 V HA 0.405 4.525 4.120 0.001 0.000 0.272 113 V C 0.474 176.573 176.094 0.009 0.000 1.036 113 V CA -0.633 61.667 62.300 0.002 0.000 0.880 113 V CB 0.784 32.603 31.823 -0.007 0.000 0.991 113 V HN 0.776 nan 8.190 nan 0.000 0.460 114 S N 3.354 119.061 115.700 0.012 0.000 2.632 114 S HA 0.178 4.648 4.470 0.001 0.000 0.267 114 S C 1.484 176.097 174.600 0.022 0.000 1.276 114 S CA 0.059 58.268 58.200 0.016 0.000 0.998 114 S CB 1.363 64.572 63.200 0.016 0.000 0.953 114 S HN 0.950 nan 8.310 nan 0.000 0.547 115 S N 0.677 116.391 115.700 0.023 0.000 2.419 115 S HA -0.149 4.321 4.470 0.001 0.000 0.233 115 S C 1.275 175.897 174.600 0.036 0.000 1.016 115 S CA 1.121 59.339 58.200 0.030 0.000 0.974 115 S CB -0.788 62.428 63.200 0.026 0.000 0.786 115 S HN 0.793 nan 8.310 nan 0.000 0.492 116 E N 1.449 121.668 120.200 0.031 0.000 2.072 116 E HA -0.006 4.345 4.350 0.001 0.000 0.191 116 E C 2.135 178.761 176.600 0.044 0.000 0.985 116 E CA 1.023 57.443 56.400 0.034 0.000 0.801 116 E CB -0.651 29.064 29.700 0.025 0.000 0.750 116 E HN 0.399 nan 8.360 nan 0.000 0.452 117 V N 1.036 120.974 119.914 0.040 0.000 2.358 117 V HA -0.215 3.905 4.120 0.001 0.000 0.246 117 V C 2.033 178.175 176.094 0.081 0.000 1.047 117 V CA 1.158 63.486 62.300 0.048 0.000 1.035 117 V CB -0.342 31.496 31.823 0.025 0.000 0.658 117 V HN 0.278 nan 8.190 nan 0.000 0.452 118 I N -0.019 120.595 120.570 0.073 0.000 2.202 118 I HA -0.190 3.981 4.170 0.001 0.000 0.242 118 I C 2.419 178.623 176.117 0.145 0.000 1.091 118 I CA 1.651 63.014 61.300 0.105 0.000 1.368 118 I CB -1.142 36.902 38.000 0.072 0.000 1.058 118 I HN 0.356 nan 8.210 nan 0.000 0.410 119 K N 0.679 121.139 120.400 0.101 0.000 2.057 119 K HA -0.212 4.109 4.320 0.001 0.000 0.207 119 K C 2.135 178.791 176.600 0.094 0.000 1.049 119 K CA 1.205 57.548 56.287 0.093 0.000 0.931 119 K CB -0.136 32.402 32.500 0.062 0.000 0.714 119 K HN 0.232 nan 8.250 nan 0.000 0.440 120 K N 0.451 120.905 120.400 0.089 0.000 2.057 120 K HA -0.223 4.097 4.320 0.001 0.000 0.207 120 K C 2.184 178.833 176.600 0.082 0.000 1.049 120 K CA 1.402 57.733 56.287 0.074 0.000 0.931 120 K CB -0.232 32.307 32.500 0.066 0.000 0.714 120 K HN 0.095 nan 8.250 nan 0.000 0.440 121 Y N 1.584 121.896 120.300 0.019 0.000 2.145 121 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 121 Y C 1.890 177.802 175.900 0.021 0.000 1.145 121 Y CA 1.444 59.549 58.100 0.009 0.000 1.148 121 Y CB -0.124 38.338 38.460 0.004 0.000 0.981 121 Y HN 0.025 nan 8.280 nan 0.000 0.507 122 I N 0.551 121.127 120.570 0.010 0.000 2.163 122 I HA -0.260 3.911 4.170 0.001 0.000 0.243 122 I C 2.219 178.360 176.117 0.040 0.000 1.085 122 I CA 1.543 62.847 61.300 0.007 0.000 1.347 122 I CB -1.264 36.841 38.000 0.175 0.000 1.044 122 I HN 0.312 nan 8.210 nan 0.000 0.408 123 E N 0.792 121.028 120.200 0.061 0.000 2.150 123 E HA -0.187 4.163 4.350 0.001 0.000 0.193 123 E C 2.065 178.674 176.600 0.015 0.000 0.985 123 E CA 0.870 57.321 56.400 0.084 0.000 0.814 123 E CB -0.154 29.578 29.700 0.054 0.000 0.752 123 E HN 0.584 nan 8.360 nan 0.000 0.466 124 E N 0.453 120.600 120.200 -0.089 0.000 2.106 124 E HA -0.157 4.193 4.350 0.001 0.000 0.192 124 E C 2.083 178.559 176.600 -0.206 0.000 0.984 124 E CA 0.642 56.964 56.400 -0.130 0.000 0.806 124 E CB 0.056 29.668 29.700 -0.147 0.000 0.750 124 E HN 0.143 nan 8.360 nan 0.000 0.458 125 Q N -0.314 119.259 119.800 -0.378 0.000 2.079 125 Q HA -0.147 4.194 4.340 0.001 0.000 0.200 125 Q C 1.818 177.597 176.000 -0.369 0.000 0.974 125 Q CA 1.229 56.757 55.803 -0.459 0.000 0.840 125 Q CB -0.414 27.915 28.738 -0.683 0.000 0.898 125 Q HN 0.466 nan 8.270 nan 0.000 0.430 126 W N 1.075 122.292 121.300 -0.138 0.000 2.388 126 W HA -0.037 4.624 4.660 0.000 0.000 0.294 126 W C 2.546 179.022 176.519 -0.071 0.000 1.212 126 W CA 0.660 57.955 57.345 -0.085 0.000 1.271 126 W CB -0.053 29.367 29.460 -0.066 0.000 1.126 126 W HN 0.120 nan 8.180 nan 0.000 0.535 127 R N 1.353 121.929 120.500 0.127 0.000 2.096 127 R HA -0.176 4.164 4.340 0.001 0.000 0.235 127 R C 2.167 178.476 176.300 0.015 0.000 1.127 127 R CA 1.616 57.753 56.100 0.062 0.000 0.968 127 R CB -0.324 29.990 30.300 0.023 0.000 0.861 127 R HN 0.102 nan 8.270 nan 0.000 0.440 128 K N 0.120 120.495 120.400 -0.042 0.000 2.007 128 K HA -0.105 4.215 4.320 0.001 0.000 0.206 128 K C 1.613 178.173 176.600 -0.068 0.000 1.047 128 K CA 1.277 57.520 56.287 -0.073 0.000 0.937 128 K CB 0.124 32.546 32.500 -0.131 0.000 0.718 128 K HN 0.090 nan 8.250 nan 0.000 0.438 129 E N 0.176 120.315 120.200 -0.103 0.000 2.152 129 E HA 0.018 4.369 4.350 0.001 0.000 0.192 129 E C 0.784 177.395 176.600 0.018 0.000 0.983 129 E CA 0.908 57.252 56.400 -0.093 0.000 0.818 129 E CB -0.131 29.422 29.700 -0.244 0.000 0.758 129 E HN 0.547 nan 8.360 nan 0.000 0.467 130 G N 1.401 110.262 108.800 0.102 0.000 2.705 130 G HA2 -0.195 3.765 3.960 0.001 0.000 0.686 130 G HA3 -0.195 3.765 3.960 0.001 0.000 0.686 130 G C -0.680 174.385 174.900 0.274 0.000 1.285 130 G CA -0.327 44.859 45.100 0.144 0.000 0.800 130 G HN 0.100 nan 8.290 nan 0.000 0.611 131 E N 0.000 120.322 120.200 0.204 0.000 2.725 131 E HA 0.000 4.350 4.350 0.001 0.000 0.291 131 E CA 0.000 56.496 56.400 0.161 0.000 0.976 131 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440