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 2e7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KSTLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNYHVE LGNKLAQIPG VWGVYFVLGD DATA SEQUENCE NDFIVMARYK TREEFMEKFL ERVMSIPEVE RTSTQVVVKI IKESPNIVIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N -1.177 119.231 120.400 0.015 0.000 2.867 2 D HA 0.282 4.924 4.640 0.004 0.000 0.308 2 D C 0.294 176.605 176.300 0.018 0.000 1.202 2 D CA -0.550 53.461 54.000 0.018 0.000 1.035 2 D CB 0.332 41.146 40.800 0.023 0.000 1.427 2 D HN 0.562 nan 8.370 nan 0.000 0.570 3 E N -0.346 119.866 120.200 0.020 0.000 2.110 3 E HA -0.131 4.221 4.350 0.004 0.000 0.193 3 E C 1.891 178.505 176.600 0.023 0.000 0.988 3 E CA 0.902 57.315 56.400 0.021 0.000 0.804 3 E CB -0.008 29.705 29.700 0.020 0.000 0.745 3 E HN 0.456 nan 8.360 nan 0.000 0.458 4 I N 1.999 122.585 120.570 0.026 0.000 2.252 4 I HA -0.242 3.930 4.170 0.004 0.000 0.245 4 I C 1.998 178.132 176.117 0.028 0.000 1.102 4 I CA 1.176 62.494 61.300 0.030 0.000 1.385 4 I CB -1.289 36.732 38.000 0.035 0.000 1.064 4 I HN 0.082 nan 8.210 nan 0.000 0.414 5 D N 0.867 121.280 120.400 0.022 0.000 2.123 5 D HA -0.161 4.482 4.640 0.004 0.000 0.196 5 D C 2.454 178.762 176.300 0.012 0.000 0.992 5 D CA 1.050 55.059 54.000 0.014 0.000 0.833 5 D CB -0.154 40.649 40.800 0.005 0.000 0.954 5 D HN 0.294 nan 8.370 nan 0.000 0.455 6 L N 0.412 121.643 121.223 0.014 0.000 2.083 6 L HA -0.144 4.198 4.340 0.004 0.000 0.209 6 L C 2.625 179.507 176.870 0.019 0.000 1.083 6 L CA 1.074 55.922 54.840 0.013 0.000 0.752 6 L CB -0.195 41.874 42.059 0.017 0.000 0.899 6 L HN -0.051 nan 8.230 nan 0.000 0.433 7 R N -0.132 120.383 120.500 0.026 0.000 2.092 7 R HA -0.100 4.242 4.340 0.004 0.000 0.231 7 R C 2.237 178.561 176.300 0.039 0.000 1.119 7 R CA 1.170 57.290 56.100 0.033 0.000 0.970 7 R CB -0.274 30.046 30.300 0.034 0.000 0.864 7 R HN 0.331 nan 8.270 nan 0.000 0.440 8 I N 0.701 121.294 120.570 0.037 0.000 2.202 8 I HA -0.270 3.902 4.170 0.004 0.000 0.242 8 I C 2.133 178.273 176.117 0.039 0.000 1.091 8 I CA 1.264 62.592 61.300 0.046 0.000 1.368 8 I CB -0.223 37.801 38.000 0.041 0.000 1.058 8 I HN 0.130 nan 8.210 nan 0.000 0.410 9 L N 0.565 121.798 121.223 0.016 0.000 2.083 9 L HA -0.220 4.123 4.340 0.004 0.000 0.209 9 L C 2.570 179.431 176.870 -0.015 0.000 1.083 9 L CA 1.321 56.156 54.840 -0.009 0.000 0.752 9 L CB -0.560 41.482 42.059 -0.028 0.000 0.899 9 L HN 0.230 nan 8.230 nan 0.000 0.433 10 K N 0.601 121.006 120.400 0.009 0.000 2.209 10 K HA -0.147 4.176 4.320 0.004 0.000 0.204 10 K C 1.965 178.624 176.600 0.098 0.000 1.048 10 K CA 1.112 57.417 56.287 0.030 0.000 0.940 10 K CB 0.061 32.590 32.500 0.048 0.000 0.729 10 K HN 0.282 nan 8.250 nan 0.000 0.451 11 I N 0.393 121.009 120.570 0.077 0.000 2.339 11 I HA -0.204 3.969 4.170 0.004 0.000 0.245 11 I C 1.922 178.089 176.117 0.084 0.000 1.096 11 I CA 0.616 61.966 61.300 0.084 0.000 1.408 11 I CB -0.057 37.985 38.000 0.071 0.000 1.092 11 I HN 0.097 nan 8.210 nan 0.000 0.423 12 L N 0.989 122.251 121.223 0.065 0.000 2.191 12 L HA -0.215 4.127 4.340 0.004 0.000 0.212 12 L C 2.684 179.556 176.870 0.003 0.000 1.103 12 L CA 1.208 56.089 54.840 0.069 0.000 0.769 12 L CB -0.663 41.453 42.059 0.095 0.000 0.908 12 L HN 0.460 nan 8.230 nan 0.000 0.438 13 Q N -0.957 118.790 119.800 -0.089 0.000 2.364 13 Q HA -0.201 4.142 4.340 0.004 0.000 0.207 13 Q C 1.525 177.335 176.000 -0.318 0.000 0.970 13 Q CA 1.547 57.202 55.803 -0.247 0.000 0.888 13 Q CB -0.163 28.347 28.738 -0.381 0.000 0.951 13 Q HN 0.456 nan 8.270 nan 0.000 0.469 14 Y N 0.107 120.347 120.300 -0.101 0.000 2.464 14 Y HA 0.251 4.804 4.550 0.004 0.000 0.288 14 Y C 0.516 176.369 175.900 -0.079 0.000 1.133 14 Y CA 0.081 58.114 58.100 -0.112 0.000 1.223 14 Y CB 0.731 39.110 38.460 -0.136 0.000 1.187 14 Y HN 0.145 nan 8.280 nan 0.000 0.539 15 N N -0.079 118.680 118.700 0.099 0.000 2.607 15 N HA 0.339 5.081 4.740 0.004 0.000 0.271 15 N C -0.192 175.370 175.510 0.088 0.000 1.142 15 N CA 0.212 53.296 53.050 0.057 0.000 0.810 15 N CB 1.361 39.824 38.487 -0.040 0.000 1.306 15 N HN 0.126 nan 8.380 nan 0.000 0.536 16 A N 2.697 125.575 122.820 0.098 0.000 2.238 16 A HA 0.086 4.409 4.320 0.004 0.000 0.208 16 A C 1.410 179.009 177.584 0.024 0.000 1.177 16 A CA 0.710 52.808 52.037 0.102 0.000 0.804 16 A CB 0.047 19.165 19.000 0.195 0.000 0.823 16 A HN 0.418 nan 8.150 nan 0.000 0.482 17 K N -1.122 119.316 120.400 0.063 0.000 2.374 17 K HA 0.125 4.447 4.320 0.004 0.000 0.196 17 K C -0.512 176.160 176.600 0.120 0.000 1.023 17 K CA -0.290 56.028 56.287 0.051 0.000 1.103 17 K CB -0.197 32.333 32.500 0.051 0.000 0.848 17 K HN 0.464 nan 8.250 nan 0.000 0.528 18 Y N 2.983 123.277 120.300 -0.011 0.000 2.620 18 Y HA -0.092 4.461 4.550 0.004 0.000 0.330 18 Y C 0.898 176.788 175.900 -0.017 0.000 1.186 18 Y CA -0.728 57.368 58.100 -0.007 0.000 1.467 18 Y CB 0.270 38.734 38.460 0.006 0.000 1.262 18 Y HN 0.030 nan 8.280 nan 0.000 0.550 19 S N 4.905 120.478 115.700 -0.211 0.000 2.584 19 S HA 0.078 4.550 4.470 0.004 0.000 0.270 19 S C 1.256 175.737 174.600 -0.199 0.000 1.346 19 S CA -0.608 57.479 58.200 -0.189 0.000 1.018 19 S CB 0.625 63.707 63.200 -0.196 0.000 0.899 19 S HN 0.818 nan 8.310 nan 0.000 0.542 20 L N 0.675 121.830 121.223 -0.113 0.000 2.083 20 L HA -0.122 4.221 4.340 0.004 0.000 0.209 20 L C 2.225 179.036 176.870 -0.099 0.000 1.083 20 L CA 1.518 56.311 54.840 -0.077 0.000 0.752 20 L CB -0.641 41.392 42.059 -0.045 0.000 0.899 20 L HN 0.705 nan 8.230 nan 0.000 0.433 21 D N -0.018 120.311 120.400 -0.119 0.000 2.117 21 D HA -0.186 4.456 4.640 0.004 0.000 0.197 21 D C 2.068 178.275 176.300 -0.155 0.000 0.987 21 D CA 1.258 55.191 54.000 -0.111 0.000 0.829 21 D CB -0.032 40.708 40.800 -0.100 0.000 0.961 21 D HN 0.446 nan 8.370 nan 0.000 0.460 22 E N 0.259 120.283 120.200 -0.294 0.000 2.072 22 E HA -0.071 4.281 4.350 0.004 0.000 0.191 22 E C 2.401 178.843 176.600 -0.263 0.000 0.985 22 E CA 0.373 56.520 56.400 -0.423 0.000 0.801 22 E CB 0.058 29.149 29.700 -1.015 0.000 0.750 22 E HN 0.290 nan 8.360 nan 0.000 0.452 23 I N 1.169 121.612 120.570 -0.211 0.000 2.202 23 I HA -0.251 3.921 4.170 0.004 0.000 0.242 23 I C 2.579 178.715 176.117 0.032 0.000 1.091 23 I CA 0.895 62.224 61.300 0.048 0.000 1.368 23 I CB -0.346 37.708 38.000 0.089 0.000 1.058 23 I HN 0.080 nan 8.210 nan 0.000 0.410 24 A N 0.803 123.617 122.820 -0.010 0.000 1.940 24 A HA -0.263 4.060 4.320 0.004 0.000 0.219 24 A C 2.447 180.033 177.584 0.004 0.000 1.176 24 A CA 1.890 53.928 52.037 0.002 0.000 0.631 24 A CB -0.680 18.313 19.000 -0.011 0.000 0.814 24 A HN 0.373 nan 8.150 nan 0.000 0.446 25 R N -0.438 120.055 120.500 -0.011 0.000 2.092 25 R HA -0.134 4.208 4.340 0.004 0.000 0.231 25 R C 2.185 178.499 176.300 0.024 0.000 1.119 25 R CA 1.637 57.737 56.100 -0.001 0.000 0.970 25 R CB -0.234 30.056 30.300 -0.018 0.000 0.864 25 R HN 0.729 nan 8.270 nan 0.000 0.440 26 E N 0.678 120.908 120.200 0.050 0.000 2.046 26 E HA -0.156 4.197 4.350 0.004 0.000 0.190 26 E C 1.890 178.523 176.600 0.055 0.000 0.982 26 E CA 1.506 57.950 56.400 0.074 0.000 0.800 26 E CB -0.076 29.708 29.700 0.141 0.000 0.756 26 E HN 0.587 nan 8.360 nan 0.000 0.449 27 I N -1.999 118.604 120.570 0.055 0.000 3.578 27 I HA 0.165 4.338 4.170 0.004 0.000 0.295 27 I C 0.656 176.792 176.117 0.032 0.000 1.280 27 I CA -0.052 61.275 61.300 0.044 0.000 1.347 27 I CB 0.071 38.100 38.000 0.049 0.000 1.051 27 I HN 0.033 nan 8.210 nan 0.000 0.460 28 R N 2.391 122.908 120.500 0.027 0.000 3.076 28 R HA -0.127 4.216 4.340 0.004 0.000 0.261 28 R C -1.083 175.228 176.300 0.019 0.000 0.930 28 R CA 0.864 56.975 56.100 0.020 0.000 0.649 28 R CB -1.401 28.910 30.300 0.018 0.000 1.350 28 R HN 0.845 nan 8.270 nan 0.000 0.453 29 I N -2.209 118.373 120.570 0.020 0.000 3.004 29 I HA 0.666 4.838 4.170 0.004 0.000 0.305 29 I C -2.659 173.469 176.117 0.017 0.000 1.312 29 I CA -3.067 58.246 61.300 0.021 0.000 0.992 29 I CB 2.275 40.293 38.000 0.030 0.000 1.282 29 I HN -0.119 nan 8.210 nan 0.000 0.449 30 P HA 0.129 nan 4.420 nan 0.000 0.266 30 P C 0.088 177.399 177.300 0.017 0.000 1.195 30 P CA -0.236 62.871 63.100 0.012 0.000 0.768 30 P CB 0.810 32.516 31.700 0.009 0.000 0.838 31 K N 2.014 122.419 120.400 0.009 0.000 2.097 31 K HA -0.162 4.161 4.320 0.004 0.000 0.206 31 K C 1.861 178.476 176.600 0.024 0.000 1.049 31 K CA 1.945 58.237 56.287 0.009 0.000 0.933 31 K CB -0.243 32.254 32.500 -0.005 0.000 0.717 31 K HN 0.553 nan 8.250 nan 0.000 0.442 32 S N -0.564 115.150 115.700 0.023 0.000 2.368 32 S HA -0.127 4.345 4.470 0.004 0.000 0.225 32 S C 1.941 176.584 174.600 0.071 0.000 1.030 32 S CA 1.713 59.934 58.200 0.036 0.000 0.999 32 S CB -0.653 62.555 63.200 0.015 0.000 0.844 32 S HN 0.264 nan 8.310 nan 0.000 0.459 33 T N 2.664 117.256 114.554 0.063 0.000 2.821 33 T HA 0.082 4.434 4.350 0.004 0.000 0.267 33 T C 1.668 176.450 174.700 0.136 0.000 1.046 33 T CA 1.196 63.358 62.100 0.103 0.000 1.139 33 T CB -0.540 68.366 68.868 0.063 0.000 0.871 33 T HN 0.301 nan 8.240 nan 0.000 0.454 34 L N 1.323 122.596 121.223 0.083 0.000 2.017 34 L HA -0.025 4.318 4.340 0.004 0.000 0.208 34 L C 2.463 179.373 176.870 0.067 0.000 1.073 34 L CA 1.759 56.639 54.840 0.066 0.000 0.745 34 L CB -1.001 41.083 42.059 0.042 0.000 0.894 34 L HN 0.080 nan 8.230 nan 0.000 0.432 35 S N -1.463 114.278 115.700 0.069 0.000 2.382 35 S HA -0.240 4.232 4.470 0.004 0.000 0.228 35 S C 1.836 176.482 174.600 0.077 0.000 1.027 35 S CA 1.522 59.758 58.200 0.059 0.000 0.991 35 S CB -0.685 62.547 63.200 0.054 0.000 0.823 35 S HN 0.660 nan 8.310 nan 0.000 0.469 36 Y N 2.386 122.693 120.300 0.010 0.000 2.145 36 Y HA -0.107 4.445 4.550 0.004 0.000 0.286 36 Y C 2.299 178.209 175.900 0.015 0.000 1.145 36 Y CA 1.486 59.593 58.100 0.011 0.000 1.148 36 Y CB -0.322 38.143 38.460 0.008 0.000 0.981 36 Y HN 0.052 nan 8.280 nan 0.000 0.507 37 R N 0.020 120.481 120.500 -0.065 0.000 2.081 37 R HA -0.145 4.197 4.340 0.004 0.000 0.235 37 R C 2.334 178.555 176.300 -0.132 0.000 1.131 37 R CA 2.013 58.034 56.100 -0.131 0.000 0.960 37 R CB -0.459 29.853 30.300 0.020 0.000 0.856 37 R HN 0.414 nan 8.270 nan 0.000 0.436 38 I N 0.934 121.470 120.570 -0.057 0.000 2.179 38 I HA -0.294 3.879 4.170 0.004 0.000 0.242 38 I C 2.128 178.217 176.117 -0.048 0.000 1.088 38 I CA 1.428 62.715 61.300 -0.020 0.000 1.357 38 I CB -0.235 37.782 38.000 0.028 0.000 1.051 38 I HN 0.145 nan 8.210 nan 0.000 0.409 39 K N 0.735 121.085 120.400 -0.083 0.000 2.097 39 K HA -0.237 4.086 4.320 0.004 0.000 0.206 39 K C 2.156 178.672 176.600 -0.141 0.000 1.049 39 K CA 1.279 57.515 56.287 -0.085 0.000 0.933 39 K CB -0.176 32.279 32.500 -0.074 0.000 0.717 39 K HN 0.240 nan 8.250 nan 0.000 0.442 40 K N 1.387 121.627 120.400 -0.266 0.000 2.097 40 K HA -0.084 4.238 4.320 0.004 0.000 0.205 40 K C 2.034 178.549 176.600 -0.140 0.000 1.050 40 K CA 0.793 56.927 56.287 -0.256 0.000 0.938 40 K CB 0.022 32.275 32.500 -0.413 0.000 0.718 40 K HN 0.034 nan 8.250 nan 0.000 0.442 41 L N 0.830 121.983 121.223 -0.117 0.000 2.093 41 L HA -0.166 4.176 4.340 0.004 0.000 0.208 41 L C 2.175 179.003 176.870 -0.071 0.000 1.085 41 L CA 1.366 56.159 54.840 -0.078 0.000 0.755 41 L CB -0.287 41.735 42.059 -0.061 0.000 0.904 41 L HN 0.271 nan 8.230 nan 0.000 0.435 42 E N -0.269 119.895 120.200 -0.059 0.000 2.046 42 E HA -0.160 4.193 4.350 0.004 0.000 0.190 42 E C 2.140 178.714 176.600 -0.045 0.000 0.982 42 E CA 0.631 57.001 56.400 -0.049 0.000 0.800 42 E CB 0.039 29.739 29.700 0.000 0.000 0.756 42 E HN 0.262 nan 8.360 nan 0.000 0.449 43 K N 1.064 121.436 120.400 -0.046 0.000 2.063 43 K HA -0.135 4.188 4.320 0.004 0.000 0.208 43 K C 1.406 177.985 176.600 -0.036 0.000 1.048 43 K CA 1.077 57.342 56.287 -0.037 0.000 0.928 43 K CB -0.273 32.200 32.500 -0.044 0.000 0.713 43 K HN 0.109 nan 8.250 nan 0.000 0.442 44 D N -0.518 119.855 120.400 -0.046 0.000 2.363 44 D HA 0.026 4.668 4.640 0.004 0.000 0.226 44 D C 1.024 177.303 176.300 -0.035 0.000 1.020 44 D CA 0.833 54.811 54.000 -0.037 0.000 0.892 44 D CB 0.165 40.941 40.800 -0.040 0.000 0.900 44 D HN 0.418 nan 8.370 nan 0.000 0.531 45 G N 0.070 108.845 108.800 -0.042 0.000 2.159 45 G HA2 -0.340 3.622 3.960 0.004 0.000 0.256 45 G HA3 -0.340 3.622 3.960 0.004 0.000 0.256 45 G C 1.292 176.158 174.900 -0.057 0.000 0.977 45 G CA 0.484 45.557 45.100 -0.045 0.000 0.652 45 G HN 0.327 nan 8.290 nan 0.000 0.531 46 V N 0.317 120.193 119.914 -0.063 0.000 2.323 46 V HA 0.134 4.256 4.120 0.004 0.000 0.244 46 V C 1.721 177.750 176.094 -0.108 0.000 1.041 46 V CA 1.776 64.034 62.300 -0.070 0.000 1.025 46 V CB -0.132 31.655 31.823 -0.060 0.000 0.656 46 V HN 0.478 nan 8.190 nan 0.000 0.451 47 I N 0.834 121.322 120.570 -0.137 0.000 2.291 47 I HA 0.178 4.350 4.170 0.004 0.000 0.290 47 I C 0.966 176.938 176.117 -0.242 0.000 1.050 47 I CA 0.002 61.160 61.300 -0.237 0.000 1.245 47 I CB 1.123 38.965 38.000 -0.264 0.000 1.405 47 I HN 0.142 nan 8.210 nan 0.000 0.478 48 K N 4.426 124.674 120.400 -0.253 0.000 2.400 48 K HA 0.303 4.625 4.320 0.004 0.000 0.194 48 K C 0.790 177.252 176.600 -0.229 0.000 1.033 48 K CA -0.055 56.125 56.287 -0.179 0.000 1.021 48 K CB 0.537 32.977 32.500 -0.100 0.000 0.808 48 K HN 0.848 nan 8.250 nan 0.000 0.505 49 G N -0.033 108.477 108.800 -0.482 0.000 2.315 49 G HA2 0.267 4.229 3.960 0.004 0.000 0.294 49 G HA3 0.267 4.229 3.960 0.004 0.000 0.294 49 G C -2.175 172.150 174.900 -0.958 0.000 1.300 49 G CA -0.954 43.834 45.100 -0.520 0.000 0.843 49 G HN 0.023 nan 8.290 nan 0.000 0.527 50 Y N -0.232 119.853 120.300 -0.357 0.000 2.373 50 Y HA 0.680 5.232 4.550 0.004 0.000 0.336 50 Y C -0.476 175.377 175.900 -0.079 0.000 0.979 50 Y CA -0.694 57.238 58.100 -0.280 0.000 1.080 50 Y CB 2.063 40.467 38.460 -0.093 0.000 1.190 50 Y HN 0.568 nan 8.280 nan 0.000 0.446 51 Y N 0.764 121.137 120.300 0.122 0.000 2.524 51 Y HA 0.797 5.349 4.550 0.003 0.000 0.344 51 Y C -0.077 175.874 175.900 0.085 0.000 1.012 51 Y CA -1.881 56.264 58.100 0.077 0.000 1.068 51 Y CB 1.915 40.394 38.460 0.031 0.000 1.249 51 Y HN 0.634 nan 8.280 nan 0.000 0.468 52 A N 1.482 124.448 122.820 0.243 0.000 2.301 52 A HA 0.306 4.628 4.320 0.004 0.000 0.298 52 A C -1.616 176.074 177.584 0.176 0.000 1.185 52 A CA -0.384 51.749 52.037 0.161 0.000 0.830 52 A CB -0.002 19.052 19.000 0.090 0.000 1.112 52 A HN 0.646 nan 8.150 nan 0.000 0.508 53 Y N 4.173 124.495 120.300 0.036 0.000 2.504 53 Y HA 0.493 5.045 4.550 0.003 0.000 0.351 53 Y C -0.416 175.476 175.900 -0.014 0.000 0.988 53 Y CA -1.061 57.040 58.100 0.002 0.000 1.239 53 Y CB -0.062 38.395 38.460 -0.004 0.000 1.128 53 Y HN 0.500 nan 8.280 nan 0.000 0.525 54 I N 5.822 126.208 120.570 -0.306 0.000 2.353 54 I HA 0.118 4.291 4.170 0.004 0.000 0.293 54 I C 0.047 175.835 176.117 -0.548 0.000 0.992 54 I CA -0.838 60.248 61.300 -0.357 0.000 1.268 54 I CB 0.955 38.852 38.000 -0.172 0.000 1.387 54 I HN 0.576 nan 8.210 nan 0.000 0.478 55 N N 8.439 126.858 118.700 -0.467 0.000 2.427 55 N HA 0.096 4.838 4.740 0.004 0.000 0.269 55 N C -1.826 173.559 175.510 -0.208 0.000 1.235 55 N CA -1.339 51.489 53.050 -0.369 0.000 0.934 55 N CB 0.840 39.186 38.487 -0.236 0.000 1.121 55 N HN 0.259 nan 8.380 nan 0.000 0.480 56 P HA -0.150 nan 4.420 nan 0.000 0.217 56 P C 0.653 177.918 177.300 -0.059 0.000 1.148 56 P CA 1.167 64.210 63.100 -0.094 0.000 0.828 56 P CB 0.159 31.819 31.700 -0.066 0.000 0.783 57 A N -0.704 122.083 122.820 -0.056 0.000 1.933 57 A HA -0.159 4.163 4.320 0.004 0.000 0.218 57 A C 2.280 179.845 177.584 -0.031 0.000 1.175 57 A CA 1.938 53.956 52.037 -0.031 0.000 0.628 57 A CB -1.442 17.542 19.000 -0.027 0.000 0.814 57 A HN 0.136 nan 8.150 nan 0.000 0.444 58 S N -0.299 115.370 115.700 -0.051 0.000 2.442 58 S HA -0.026 4.447 4.470 0.004 0.000 0.236 58 S C 1.289 175.870 174.600 -0.031 0.000 1.007 58 S CA 1.105 59.279 58.200 -0.044 0.000 0.965 58 S CB -0.277 62.886 63.200 -0.062 0.000 0.773 58 S HN 0.516 nan 8.310 nan 0.000 0.504 59 L N 0.841 122.044 121.223 -0.032 0.000 2.700 59 L HA 0.280 4.622 4.340 0.004 0.000 0.234 59 L C -0.060 176.812 176.870 0.004 0.000 1.156 59 L CA -0.122 54.708 54.840 -0.017 0.000 0.946 59 L CB -0.629 41.414 42.059 -0.026 0.000 1.216 59 L HN 0.249 nan 8.230 nan 0.000 0.493 60 N N -0.215 118.489 118.700 0.006 0.000 2.714 60 N HA -0.205 4.537 4.740 0.004 0.000 0.250 60 N C -0.185 175.352 175.510 0.045 0.000 1.117 60 N CA 0.199 53.265 53.050 0.026 0.000 0.719 60 N CB -1.315 37.192 38.487 0.033 0.000 1.081 60 N HN 0.265 nan 8.380 nan 0.000 0.557 61 L N 0.595 121.836 121.223 0.030 0.000 2.395 61 L HA 0.106 4.448 4.340 0.004 0.000 0.268 61 L C 0.632 177.532 176.870 0.050 0.000 1.223 61 L CA 0.088 54.955 54.840 0.044 0.000 1.093 61 L CB 0.190 42.253 42.059 0.007 0.000 1.349 61 L HN 0.186 nan 8.230 nan 0.000 0.427 62 D N 0.386 120.837 120.400 0.086 0.000 2.360 62 D HA -0.034 4.609 4.640 0.004 0.000 0.210 62 D C 0.010 176.349 176.300 0.065 0.000 1.047 62 D CA 0.462 54.502 54.000 0.067 0.000 0.854 62 D CB 0.516 41.362 40.800 0.076 0.000 0.936 62 D HN 0.283 nan 8.370 nan 0.000 0.514 63 Y N 2.012 122.319 120.300 0.012 0.000 2.700 63 Y HA 0.197 4.749 4.550 0.003 0.000 0.333 63 Y C -0.324 175.537 175.900 -0.066 0.000 1.036 63 Y CA -0.646 57.438 58.100 -0.027 0.000 1.287 63 Y CB 0.140 38.615 38.460 0.025 0.000 1.132 63 Y HN -0.240 nan 8.280 nan 0.000 0.510 64 I N 6.593 127.046 120.570 -0.195 0.000 2.336 64 I HA 0.379 4.551 4.170 0.004 0.000 0.292 64 I C -0.237 175.746 176.117 -0.223 0.000 0.991 64 I CA -0.819 60.404 61.300 -0.129 0.000 1.227 64 I CB 0.874 38.838 38.000 -0.060 0.000 1.366 64 I HN 0.254 nan 8.210 nan 0.000 0.466 65 V N 4.955 124.754 119.914 -0.190 0.000 2.962 65 V HA 0.684 4.807 4.120 0.004 0.000 0.313 65 V C -0.630 175.379 176.094 -0.142 0.000 1.099 65 V CA -0.767 61.403 62.300 -0.217 0.000 0.971 65 V CB 2.854 34.471 31.823 -0.344 0.000 1.028 65 V HN 0.482 nan 8.190 nan 0.000 0.430 66 I N 2.127 122.646 120.570 -0.085 0.000 2.448 66 I HA 0.438 4.610 4.170 0.004 0.000 0.281 66 I C -0.304 175.830 176.117 0.028 0.000 1.027 66 I CA -0.119 61.156 61.300 -0.041 0.000 1.111 66 I CB 1.980 39.967 38.000 -0.021 0.000 1.236 66 I HN 0.719 nan 8.210 nan 0.000 0.452 67 T N 3.981 118.582 114.554 0.078 0.000 2.771 67 T HA 0.334 4.686 4.350 0.004 0.000 0.281 67 T C 0.092 174.913 174.700 0.201 0.000 0.982 67 T CA -0.391 61.824 62.100 0.192 0.000 0.978 67 T CB 1.393 70.484 68.868 0.371 0.000 0.930 67 T HN 0.394 nan 8.240 nan 0.000 0.447 68 S N 2.253 118.062 115.700 0.181 0.000 2.525 68 S HA 0.575 5.048 4.470 0.004 0.000 0.278 68 S C -0.191 174.533 174.600 0.207 0.000 1.234 68 S CA -0.728 57.579 58.200 0.179 0.000 1.058 68 S CB 0.940 64.217 63.200 0.128 0.000 0.983 68 S HN 0.489 nan 8.310 nan 0.000 0.495 69 V N 4.034 124.101 119.914 0.256 0.000 2.487 69 V HA 0.412 4.534 4.120 0.004 0.000 0.298 69 V C -0.268 175.993 176.094 0.279 0.000 1.028 69 V CA -0.839 61.622 62.300 0.269 0.000 0.860 69 V CB 1.734 33.758 31.823 0.334 0.000 0.991 69 V HN 0.722 nan 8.190 nan 0.000 0.427 70 K N 3.203 123.726 120.400 0.205 0.000 2.213 70 K HA 0.785 5.107 4.320 0.004 0.000 0.270 70 K C -0.123 176.590 176.600 0.188 0.000 1.002 70 K CA -0.250 56.148 56.287 0.185 0.000 0.868 70 K CB 2.075 34.639 32.500 0.105 0.000 1.093 70 K HN 0.833 nan 8.250 nan 0.000 0.454 71 A N 3.159 126.114 122.820 0.226 0.000 2.269 71 A HA 0.375 4.697 4.320 0.004 0.000 0.319 71 A C -0.569 177.051 177.584 0.060 0.000 1.110 71 A CA -0.679 51.435 52.037 0.130 0.000 0.847 71 A CB 0.573 19.596 19.000 0.040 0.000 1.161 71 A HN 0.642 nan 8.150 nan 0.000 0.497 72 K N 1.308 121.713 120.400 0.008 0.000 2.267 72 K HA 0.290 4.612 4.320 0.004 0.000 0.282 72 K C -1.380 175.214 176.600 -0.010 0.000 1.078 72 K CA -0.135 56.158 56.287 0.011 0.000 0.903 72 K CB 0.512 33.019 32.500 0.012 0.000 1.111 72 K HN 0.581 nan 8.250 nan 0.000 0.475 73 Y N 0.956 121.071 120.300 -0.307 0.000 2.597 73 Y HA 0.280 4.833 4.550 0.005 0.000 0.336 73 Y C 1.210 177.071 175.900 -0.065 0.000 1.216 73 Y CA 0.107 58.011 58.100 -0.327 0.000 1.463 73 Y CB 0.966 39.319 38.460 -0.178 0.000 1.303 73 Y HN 0.754 nan 8.280 nan 0.000 0.576 74 G N 1.651 110.572 108.800 0.202 0.000 2.523 74 G HA2 0.361 4.323 3.960 0.004 0.000 0.291 74 G HA3 0.361 4.323 3.960 0.004 0.000 0.291 74 G C -1.642 173.389 174.900 0.218 0.000 1.450 74 G CA -1.307 43.905 45.100 0.187 0.000 0.790 74 G HN 0.342 nan 8.290 nan 0.000 0.496 75 K N 0.559 121.043 120.400 0.140 0.000 2.472 75 K HA 0.107 4.429 4.320 0.004 0.000 0.280 75 K C 0.992 177.662 176.600 0.115 0.000 1.028 75 K CA 0.888 57.239 56.287 0.108 0.000 1.045 75 K CB -0.767 31.775 32.500 0.071 0.000 0.902 75 K HN 0.638 nan 8.250 nan 0.000 0.478 76 N N 2.710 121.476 118.700 0.110 0.000 2.725 76 N HA -0.315 4.428 4.740 0.004 0.000 0.249 76 N C 0.005 175.572 175.510 0.094 0.000 1.103 76 N CA 0.919 54.045 53.050 0.127 0.000 0.707 76 N CB -1.130 37.379 38.487 0.037 0.000 1.043 76 N HN 0.757 nan 8.380 nan 0.000 0.553 77 Y N -0.079 120.286 120.300 0.108 0.000 2.293 77 Y HA -0.186 4.366 4.550 0.004 0.000 0.291 77 Y C 2.543 178.506 175.900 0.106 0.000 1.137 77 Y CA 1.752 59.893 58.100 0.069 0.000 1.202 77 Y CB -0.638 37.846 38.460 0.041 0.000 0.990 77 Y HN 0.428 nan 8.280 nan 0.000 0.537 78 H N -0.514 117.881 119.070 -1.124 0.000 2.387 78 H HA -0.080 4.478 4.556 0.004 0.000 0.299 78 H C 2.005 177.135 175.328 -0.330 0.000 1.090 78 H CA 1.737 57.199 56.048 -0.977 0.000 1.332 78 H CB -1.239 27.315 29.762 -2.014 0.000 1.386 78 H HN 0.410 nan 8.280 nan 0.000 0.516 79 V N 1.724 121.172 119.914 -0.776 0.000 2.346 79 V HA -0.154 3.968 4.120 0.004 0.000 0.244 79 V C 2.528 178.474 176.094 -0.246 0.000 1.037 79 V CA 1.786 63.775 62.300 -0.519 0.000 1.029 79 V CB -0.304 31.192 31.823 -0.545 0.000 0.663 79 V HN 0.391 nan 8.190 nan 0.000 0.454 80 E N 0.186 120.286 120.200 -0.167 0.000 2.051 80 E HA -0.245 4.107 4.350 0.004 0.000 0.192 80 E C 2.155 178.703 176.600 -0.086 0.000 0.991 80 E CA 1.401 57.748 56.400 -0.087 0.000 0.799 80 E CB -0.268 29.417 29.700 -0.025 0.000 0.748 80 E HN 0.389 nan 8.360 nan 0.000 0.449 81 L N 1.206 122.399 121.223 -0.051 0.000 2.109 81 L HA 0.033 4.375 4.340 0.004 0.000 0.207 81 L C 2.216 178.843 176.870 -0.406 0.000 1.086 81 L CA 2.056 56.814 54.840 -0.138 0.000 0.760 81 L CB -0.903 41.179 42.059 0.039 0.000 0.910 81 L HN 0.095 nan 8.230 nan 0.000 0.437 82 G N -0.424 108.103 108.800 -0.455 0.000 2.446 82 G HA2 -0.323 3.639 3.960 0.004 0.000 0.217 82 G HA3 -0.323 3.639 3.960 0.004 0.000 0.217 82 G C 1.428 176.169 174.900 -0.264 0.000 1.168 82 G CA 0.889 45.700 45.100 -0.481 0.000 0.771 82 G HN 0.465 nan 8.290 nan 0.000 0.551 83 N N 0.622 119.212 118.700 -0.184 0.000 2.244 83 N HA -0.031 4.711 4.740 0.004 0.000 0.183 83 N C 2.128 177.569 175.510 -0.116 0.000 1.016 83 N CA 0.822 53.795 53.050 -0.128 0.000 0.866 83 N CB -0.209 38.214 38.487 -0.105 0.000 0.980 83 N HN 0.390 nan 8.380 nan 0.000 0.430 84 K N 0.532 120.852 120.400 -0.133 0.000 2.097 84 K HA 0.048 4.370 4.320 0.004 0.000 0.205 84 K C 2.001 178.533 176.600 -0.113 0.000 1.050 84 K CA 0.604 56.825 56.287 -0.110 0.000 0.938 84 K CB -0.055 32.381 32.500 -0.108 0.000 0.718 84 K HN 0.125 nan 8.250 nan 0.000 0.442 85 L N 0.335 121.461 121.223 -0.163 0.000 2.109 85 L HA -0.101 4.241 4.340 0.004 0.000 0.207 85 L C 2.507 179.347 176.870 -0.049 0.000 1.086 85 L CA 0.872 55.639 54.840 -0.121 0.000 0.760 85 L CB -0.478 41.458 42.059 -0.206 0.000 0.910 85 L HN 0.162 nan 8.230 nan 0.000 0.437 86 A N 0.403 123.175 122.820 -0.080 0.000 2.015 86 A HA -0.211 4.111 4.320 0.004 0.000 0.219 86 A C 2.139 179.717 177.584 -0.010 0.000 1.163 86 A CA 1.453 53.462 52.037 -0.046 0.000 0.646 86 A CB -0.449 18.511 19.000 -0.066 0.000 0.806 86 A HN 0.658 nan 8.150 nan 0.000 0.448 87 Q N -0.473 119.318 119.800 -0.014 0.000 2.403 87 Q HA 0.281 4.623 4.340 0.004 0.000 0.203 87 Q C -0.012 176.008 176.000 0.033 0.000 0.932 87 Q CA -0.129 55.676 55.803 0.003 0.000 0.945 87 Q CB -0.334 28.396 28.738 -0.014 0.000 1.045 87 Q HN 0.593 nan 8.270 nan 0.000 0.511 88 I N 3.488 124.096 120.570 0.062 0.000 2.471 88 I HA 0.173 4.345 4.170 0.004 0.000 0.286 88 I C -2.089 174.131 176.117 0.172 0.000 1.079 88 I CA -2.343 59.030 61.300 0.121 0.000 1.398 88 I CB 0.568 38.678 38.000 0.184 0.000 1.403 88 I HN -0.062 nan 8.210 nan 0.000 0.530 89 P HA 0.050 nan 4.420 nan 0.000 0.265 89 P C 0.808 178.271 177.300 0.272 0.000 1.193 89 P CA 0.633 63.841 63.100 0.179 0.000 0.765 89 P CB 0.671 32.470 31.700 0.165 0.000 0.823 90 G N 1.258 110.132 108.800 0.125 0.000 2.254 90 G HA2 -0.209 3.753 3.960 0.004 0.000 0.225 90 G HA3 -0.209 3.753 3.960 0.004 0.000 0.225 90 G C 0.005 174.855 174.900 -0.083 0.000 1.003 90 G CA -0.219 44.817 45.100 -0.107 0.000 0.622 90 G HN 0.534 nan 8.290 nan 0.000 0.507 91 V N 3.140 123.099 119.914 0.075 0.000 2.408 91 V HA 0.423 4.546 4.120 0.004 0.000 0.267 91 V C 1.321 177.453 176.094 0.065 0.000 1.047 91 V CA 0.413 62.729 62.300 0.027 0.000 0.937 91 V CB 0.463 32.351 31.823 0.109 0.000 0.999 91 V HN 0.560 nan 8.190 nan 0.000 0.472 92 W N 3.669 124.947 121.300 -0.036 0.000 2.993 92 W HA 0.514 5.179 4.660 0.007 0.000 0.290 92 W C 0.229 176.719 176.519 -0.047 0.000 1.203 92 W CA 0.257 57.578 57.345 -0.039 0.000 1.582 92 W CB 0.576 30.014 29.460 -0.038 0.000 1.033 92 W HN 0.611 nan 8.180 nan 0.000 0.594 93 G N 1.667 110.197 108.800 -0.450 0.000 2.687 93 G HA2 0.508 4.470 3.960 0.004 0.000 0.301 93 G HA3 0.508 4.470 3.960 0.004 0.000 0.301 93 G C -2.067 172.544 174.900 -0.482 0.000 1.416 93 G CA -0.405 44.380 45.100 -0.525 0.000 1.005 93 G HN -0.098 nan 8.290 nan 0.000 0.509 94 V N 2.407 121.982 119.914 -0.564 0.000 2.524 94 V HA 0.458 4.580 4.120 0.004 0.000 0.297 94 V C -1.460 174.436 176.094 -0.329 0.000 1.035 94 V CA -0.810 61.326 62.300 -0.274 0.000 0.867 94 V CB 1.188 32.931 31.823 -0.133 0.000 1.004 94 V HN 0.707 nan 8.190 nan 0.000 0.426 95 Y N 4.208 124.646 120.300 0.231 0.000 2.350 95 Y HA 0.582 5.134 4.550 0.003 0.000 0.338 95 Y C -0.380 175.723 175.900 0.339 0.000 0.961 95 Y CA -0.941 57.300 58.100 0.236 0.000 1.100 95 Y CB 1.869 40.397 38.460 0.114 0.000 1.179 95 Y HN 0.621 nan 8.280 nan 0.000 0.454 96 F N 5.675 125.747 119.950 0.204 0.000 2.421 96 F HA 0.569 5.099 4.527 0.005 0.000 0.358 96 F C -0.333 175.413 175.800 -0.089 0.000 1.115 96 F CA -1.255 56.643 58.000 -0.169 0.000 1.160 96 F CB 0.006 38.919 39.000 -0.144 0.000 1.123 96 F HN 0.254 nan 8.300 nan 0.000 0.508 97 V N 4.999 124.638 119.914 -0.457 0.000 3.113 97 V HA 0.635 4.758 4.120 0.004 0.000 0.316 97 V C -0.850 174.965 176.094 -0.466 0.000 1.125 97 V CA -1.283 60.788 62.300 -0.382 0.000 1.026 97 V CB 1.915 33.657 31.823 -0.134 0.000 1.080 97 V HN 0.638 nan 8.190 nan 0.000 0.444 98 L N 2.409 123.452 121.223 -0.300 0.000 2.307 98 L HA 0.923 5.265 4.340 0.004 0.000 0.282 98 L C 0.748 177.546 176.870 -0.121 0.000 1.051 98 L CA 0.524 55.233 54.840 -0.218 0.000 0.804 98 L CB 0.968 42.923 42.059 -0.172 0.000 1.197 98 L HN 1.340 nan 8.230 nan 0.000 0.431 99 G N 1.976 110.731 108.800 -0.076 0.000 2.325 99 G HA2 -0.121 3.841 3.960 0.004 0.000 0.285 99 G HA3 -0.121 3.841 3.960 0.004 0.000 0.285 99 G C -0.487 174.410 174.900 -0.005 0.000 1.303 99 G CA -0.585 44.493 45.100 -0.036 0.000 0.970 99 G HN 0.479 nan 8.290 nan 0.000 0.490 100 D N 0.839 121.242 120.400 0.006 0.000 2.378 100 D HA 0.070 4.712 4.640 0.004 0.000 0.222 100 D C 0.820 177.149 176.300 0.048 0.000 0.980 100 D CA 0.910 54.923 54.000 0.022 0.000 0.907 100 D CB 0.057 40.866 40.800 0.016 0.000 0.899 100 D HN 0.292 nan 8.370 nan 0.000 0.527 101 N N -0.078 118.653 118.700 0.053 0.000 2.381 101 N HA 0.152 4.894 4.740 0.004 0.000 0.294 101 N C 0.176 175.739 175.510 0.087 0.000 1.216 101 N CA -0.460 52.647 53.050 0.095 0.000 0.803 101 N CB 2.132 40.679 38.487 0.100 0.000 1.372 101 N HN -0.198 nan 8.380 nan 0.000 0.500 102 D N -0.238 120.254 120.400 0.153 0.000 2.422 102 D HA 0.179 4.822 4.640 0.004 0.000 0.218 102 D C -0.311 175.906 176.300 -0.139 0.000 1.047 102 D CA 0.884 54.923 54.000 0.065 0.000 0.885 102 D CB 0.914 41.886 40.800 0.286 0.000 1.035 102 D HN 0.283 nan 8.370 nan 0.000 0.502 103 F N 0.483 120.592 119.950 0.266 0.000 2.588 103 F HA 0.411 4.939 4.527 0.002 0.000 0.310 103 F C -0.400 175.516 175.800 0.192 0.000 1.082 103 F CA -1.040 57.113 58.000 0.255 0.000 0.929 103 F CB 2.282 41.430 39.000 0.245 0.000 1.254 103 F HN -0.343 nan 8.300 nan 0.000 0.455 104 I N 3.368 124.186 120.570 0.413 0.000 2.436 104 I HA 0.475 4.647 4.170 0.004 0.000 0.289 104 I C -0.818 175.475 176.117 0.293 0.000 1.010 104 I CA -0.816 60.657 61.300 0.288 0.000 1.098 104 I CB 1.571 39.694 38.000 0.205 0.000 1.266 104 I HN 0.186 nan 8.210 nan 0.000 0.434 105 V N 6.560 126.583 119.914 0.182 0.000 2.495 105 V HA 0.508 4.630 4.120 0.004 0.000 0.298 105 V C 0.063 176.092 176.094 -0.107 0.000 1.031 105 V CA -0.645 61.695 62.300 0.066 0.000 0.871 105 V CB 2.074 34.008 31.823 0.185 0.000 0.988 105 V HN 0.533 nan 8.190 nan 0.000 0.432 106 M N 4.333 123.709 119.600 -0.373 0.000 2.205 106 M HA 0.826 5.308 4.480 0.004 0.000 0.344 106 M C -0.170 175.674 176.300 -0.759 0.000 1.085 106 M CA -0.262 54.625 55.300 -0.689 0.000 1.001 106 M CB 1.280 33.008 32.600 -1.454 0.000 1.626 106 M HN 0.767 nan 8.290 nan 0.000 0.442 107 A N 3.924 126.481 122.820 -0.438 0.000 2.594 107 A HA 0.943 5.266 4.320 0.004 0.000 0.291 107 A C -1.005 176.462 177.584 -0.194 0.000 1.105 107 A CA -0.912 50.938 52.037 -0.311 0.000 0.694 107 A CB 2.175 20.976 19.000 -0.331 0.000 1.291 107 A HN 0.829 nan 8.150 nan 0.000 0.410 108 R N -0.061 120.227 120.500 -0.354 0.000 2.621 108 R HA 0.679 5.022 4.340 0.004 0.000 0.284 108 R C -1.978 173.909 176.300 -0.689 0.000 0.998 108 R CA -0.471 55.460 56.100 -0.282 0.000 0.895 108 R CB 1.870 32.138 30.300 -0.053 0.000 1.195 108 R HN 0.686 nan 8.270 nan 0.000 0.450 109 Y N -0.013 120.369 120.300 0.137 0.000 2.615 109 Y HA 0.296 4.847 4.550 0.002 0.000 0.341 109 Y C 0.878 176.863 175.900 0.143 0.000 1.089 109 Y CA -1.140 57.050 58.100 0.150 0.000 1.049 109 Y CB 1.761 40.341 38.460 0.201 0.000 1.296 109 Y HN 0.347 nan 8.280 nan 0.000 0.470 110 K N -0.092 120.473 120.400 0.274 0.000 2.137 110 K HA 0.093 4.415 4.320 0.004 0.000 0.202 110 K C 0.193 176.900 176.600 0.178 0.000 1.052 110 K CA 1.451 57.844 56.287 0.177 0.000 0.961 110 K CB 0.203 32.776 32.500 0.122 0.000 0.741 110 K HN 0.779 nan 8.250 nan 0.000 0.452 111 T N -3.346 111.291 114.554 0.139 0.000 2.841 111 T HA 0.265 4.617 4.350 0.004 0.000 0.296 111 T C 0.521 175.025 174.700 -0.326 0.000 1.166 111 T CA -1.020 61.081 62.100 0.003 0.000 1.007 111 T CB 2.335 71.202 68.868 -0.002 0.000 1.253 111 T HN -0.003 nan 8.240 nan 0.000 0.511 112 R N 0.302 120.462 120.500 -0.567 0.000 2.091 112 R HA -0.130 4.213 4.340 0.004 0.000 0.238 112 R C 1.637 177.763 176.300 -0.291 0.000 1.136 112 R CA 2.082 57.707 56.100 -0.793 0.000 0.959 112 R CB -0.394 29.689 30.300 -0.361 0.000 0.856 112 R HN 0.735 nan 8.270 nan 0.000 0.437 113 E N 0.477 120.577 120.200 -0.166 0.000 2.077 113 E HA -0.206 4.147 4.350 0.004 0.000 0.193 113 E C 1.753 178.286 176.600 -0.113 0.000 0.989 113 E CA 1.622 57.959 56.400 -0.105 0.000 0.800 113 E CB -0.151 29.512 29.700 -0.062 0.000 0.746 113 E HN 0.500 nan 8.360 nan 0.000 0.452 114 E N -0.434 119.713 120.200 -0.089 0.000 2.077 114 E HA -0.202 4.150 4.350 0.004 0.000 0.193 114 E C 1.842 178.291 176.600 -0.252 0.000 0.989 114 E CA 0.825 57.175 56.400 -0.082 0.000 0.800 114 E CB -0.188 29.540 29.700 0.046 0.000 0.746 114 E HN 0.282 nan 8.360 nan 0.000 0.452 115 F N 1.292 120.971 119.950 -0.452 0.000 2.102 115 F HA -0.176 4.351 4.527 0.000 0.000 0.298 115 F C 2.234 177.834 175.800 -0.334 0.000 1.105 115 F CA 1.969 59.590 58.000 -0.632 0.000 1.239 115 F CB -0.418 38.375 39.000 -0.344 0.000 0.991 115 F HN 0.043 nan 8.300 nan 0.000 0.474 116 M N 0.090 119.437 119.600 -0.421 0.000 2.086 116 M HA -0.212 4.270 4.480 0.004 0.000 0.261 116 M C 2.400 178.505 176.300 -0.324 0.000 1.067 116 M CA 2.294 57.343 55.300 -0.419 0.000 1.116 116 M CB -0.506 31.969 32.600 -0.209 0.000 1.348 116 M HN 0.398 nan 8.290 nan 0.000 0.407 117 E N 0.172 120.231 120.200 -0.235 0.000 2.028 117 E HA -0.223 4.129 4.350 0.004 0.000 0.191 117 E C 1.807 178.305 176.600 -0.170 0.000 0.988 117 E CA 1.428 57.727 56.400 -0.170 0.000 0.799 117 E CB 0.035 29.668 29.700 -0.113 0.000 0.755 117 E HN 0.530 nan 8.360 nan 0.000 0.447 118 K N -0.901 119.380 120.400 -0.198 0.000 2.167 118 K HA -0.055 4.267 4.320 0.004 0.000 0.203 118 K C 1.830 178.384 176.600 -0.077 0.000 1.052 118 K CA 0.953 57.170 56.287 -0.117 0.000 0.956 118 K CB 0.010 32.477 32.500 -0.055 0.000 0.735 118 K HN 0.135 nan 8.250 nan 0.000 0.451 119 F N 0.781 120.489 119.950 -0.404 0.000 2.485 119 F HA 0.135 4.662 4.527 0.000 0.000 0.274 119 F C 1.754 177.358 175.800 -0.327 0.000 0.963 119 F CA 0.199 58.024 58.000 -0.291 0.000 1.169 119 F CB -0.263 38.586 39.000 -0.252 0.000 1.145 119 F HN -0.243 nan 8.300 nan 0.000 0.682 120 L N 0.539 121.477 121.223 -0.475 0.000 1.990 120 L HA -0.258 4.085 4.340 0.004 0.000 0.213 120 L C 2.204 178.872 176.870 -0.338 0.000 1.072 120 L CA 2.102 56.671 54.840 -0.452 0.000 0.755 120 L CB -0.856 40.933 42.059 -0.449 0.000 0.889 120 L HN 0.265 nan 8.230 nan 0.000 0.432 121 E N -0.654 119.381 120.200 -0.276 0.000 2.268 121 E HA -0.163 4.189 4.350 0.004 0.000 0.195 121 E C 2.353 178.841 176.600 -0.185 0.000 0.995 121 E CA 0.569 56.852 56.400 -0.195 0.000 0.836 121 E CB 0.107 29.714 29.700 -0.155 0.000 0.763 121 E HN 0.379 nan 8.360 nan 0.000 0.491 122 R N -0.044 120.321 120.500 -0.225 0.000 2.066 122 R HA -0.016 4.327 4.340 0.004 0.000 0.224 122 R C 2.395 178.555 176.300 -0.235 0.000 1.122 122 R CA 0.741 56.724 56.100 -0.195 0.000 0.974 122 R CB -0.155 30.041 30.300 -0.173 0.000 0.871 122 R HN 0.048 nan 8.270 nan 0.000 0.435 123 V N 2.923 122.617 119.914 -0.367 0.000 2.407 123 V HA -0.295 3.827 4.120 0.004 0.000 0.248 123 V C 2.520 178.482 176.094 -0.219 0.000 1.055 123 V CA 2.079 64.164 62.300 -0.358 0.000 1.049 123 V CB -0.578 30.898 31.823 -0.579 0.000 0.662 123 V HN 0.449 nan 8.190 nan 0.000 0.455 124 M N 1.105 120.587 119.600 -0.196 0.000 2.358 124 M HA -0.093 4.390 4.480 0.004 0.000 0.264 124 M C 1.897 178.139 176.300 -0.096 0.000 1.064 124 M CA 2.272 57.498 55.300 -0.125 0.000 1.093 124 M CB -0.752 31.782 32.600 -0.111 0.000 1.401 124 M HN 0.404 nan 8.290 nan 0.000 0.440 125 S N 0.222 115.860 115.700 -0.104 0.000 2.556 125 S HA 0.322 4.794 4.470 0.004 0.000 0.216 125 S C 0.660 175.218 174.600 -0.069 0.000 0.970 125 S CA -0.644 57.510 58.200 -0.077 0.000 0.912 125 S CB -0.598 62.557 63.200 -0.075 0.000 0.790 125 S HN 0.507 nan 8.310 nan 0.000 0.504 126 I N 3.126 123.646 120.570 -0.082 0.000 2.436 126 I HA 0.193 4.365 4.170 0.004 0.000 0.289 126 I C -1.605 174.488 176.117 -0.041 0.000 1.083 126 I CA -2.003 59.257 61.300 -0.067 0.000 1.372 126 I CB 1.178 39.126 38.000 -0.086 0.000 1.408 126 I HN 0.046 nan 8.210 nan 0.000 0.516 127 P HA -0.174 nan 4.420 nan 0.000 0.217 127 P C 0.836 178.138 177.300 0.004 0.000 1.148 127 P CA 1.182 64.275 63.100 -0.011 0.000 0.828 127 P CB 0.222 31.918 31.700 -0.007 0.000 0.783 128 E N -1.295 118.914 120.200 0.015 0.000 2.511 128 E HA 0.009 4.361 4.350 0.004 0.000 0.196 128 E C 0.180 176.810 176.600 0.050 0.000 1.066 128 E CA 0.187 56.615 56.400 0.047 0.000 0.871 128 E CB -0.352 29.401 29.700 0.088 0.000 0.863 128 E HN 0.071 nan 8.360 nan 0.000 0.520 129 V N 1.571 121.499 119.914 0.023 0.000 2.461 129 V HA 0.053 4.175 4.120 0.004 0.000 0.275 129 V C 1.199 177.307 176.094 0.023 0.000 1.047 129 V CA -0.137 62.181 62.300 0.030 0.000 0.955 129 V CB 1.541 33.360 31.823 -0.008 0.000 0.988 129 V HN 0.053 nan 8.190 nan 0.000 0.471 130 E N 4.961 125.184 120.200 0.039 0.000 2.057 130 E HA 0.112 4.464 4.350 0.004 0.000 0.190 130 E C 0.706 177.319 176.600 0.021 0.000 0.969 130 E CA 0.834 57.247 56.400 0.021 0.000 0.812 130 E CB 0.367 30.078 29.700 0.018 0.000 0.777 130 E HN 0.781 nan 8.360 nan 0.000 0.455 131 R N -2.011 118.514 120.500 0.041 0.000 2.774 131 R HA 0.439 4.781 4.340 0.004 0.000 0.279 131 R C -1.325 175.018 176.300 0.071 0.000 1.022 131 R CA -0.305 55.819 56.100 0.041 0.000 0.855 131 R CB 0.610 30.931 30.300 0.034 0.000 1.279 131 R HN 0.095 nan 8.270 nan 0.000 0.485 132 T N -2.116 112.484 114.554 0.076 0.000 2.883 132 T HA 0.622 4.974 4.350 0.004 0.000 0.296 132 T C -0.971 173.803 174.700 0.124 0.000 1.117 132 T CA -0.854 61.317 62.100 0.117 0.000 1.006 132 T CB 1.958 70.908 68.868 0.137 0.000 1.191 132 T HN 0.567 nan 8.240 nan 0.000 0.508 133 S N 0.472 116.260 115.700 0.146 0.000 2.733 133 S HA 0.588 5.060 4.470 0.004 0.000 0.294 133 S C -0.872 173.826 174.600 0.162 0.000 1.149 133 S CA -0.518 57.762 58.200 0.134 0.000 1.034 133 S CB 0.953 64.212 63.200 0.099 0.000 1.015 133 S HN 0.863 nan 8.310 nan 0.000 0.486 134 T N 5.008 119.674 114.554 0.188 0.000 2.767 134 T HA 0.389 4.741 4.350 0.004 0.000 0.284 134 T C -0.495 174.268 174.700 0.105 0.000 0.973 134 T CA -0.410 61.808 62.100 0.197 0.000 0.996 134 T CB 1.114 70.189 68.868 0.344 0.000 0.927 134 T HN 0.631 nan 8.240 nan 0.000 0.456 135 Q N 2.271 122.102 119.800 0.052 0.000 2.340 135 Q HA 0.442 4.784 4.340 0.004 0.000 0.259 135 Q C -0.602 175.364 176.000 -0.057 0.000 0.964 135 Q CA -0.639 55.168 55.803 0.006 0.000 0.900 135 Q CB 1.515 30.257 28.738 0.006 0.000 1.228 135 Q HN 0.428 nan 8.270 nan 0.000 0.449 136 V N 3.520 123.379 119.914 -0.091 0.000 2.530 136 V HA 0.085 4.207 4.120 0.004 0.000 0.282 136 V C 0.151 176.149 176.094 -0.160 0.000 1.048 136 V CA -0.418 61.763 62.300 -0.198 0.000 0.997 136 V CB 1.314 32.989 31.823 -0.247 0.000 0.987 136 V HN 0.503 nan 8.190 nan 0.000 0.477 137 V N 6.655 126.461 119.914 -0.180 0.000 2.405 137 V HA 0.080 4.202 4.120 0.004 0.000 0.264 137 V C 0.990 177.009 176.094 -0.125 0.000 1.048 137 V CA 0.102 62.333 62.300 -0.114 0.000 0.966 137 V CB 1.195 32.971 31.823 -0.078 0.000 1.015 137 V HN 0.771 nan 8.190 nan 0.000 0.477 138 V N 4.018 123.880 119.914 -0.087 0.000 2.535 138 V HA 0.075 4.197 4.120 0.004 0.000 0.246 138 V C 0.829 176.893 176.094 -0.050 0.000 1.045 138 V CA 1.264 63.519 62.300 -0.074 0.000 1.058 138 V CB -0.269 31.524 31.823 -0.050 0.000 0.689 138 V HN 0.840 nan 8.190 nan 0.000 0.461 139 K N -0.042 120.338 120.400 -0.034 0.000 2.550 139 K HA 0.438 4.760 4.320 0.004 0.000 0.252 139 K C -1.566 175.031 176.600 -0.004 0.000 0.943 139 K CA -0.634 55.643 56.287 -0.017 0.000 0.806 139 K CB 2.013 34.507 32.500 -0.010 0.000 1.289 139 K HN 0.102 nan 8.250 nan 0.000 0.435 140 I N 6.693 127.267 120.570 0.006 0.000 2.301 140 I HA 0.065 4.237 4.170 0.004 0.000 0.292 140 I C 1.200 177.331 176.117 0.024 0.000 1.046 140 I CA -0.536 60.777 61.300 0.022 0.000 1.282 140 I CB 0.771 38.792 38.000 0.034 0.000 1.409 140 I HN 0.659 nan 8.210 nan 0.000 0.484 141 I N 4.673 125.257 120.570 0.023 0.000 2.333 141 I HA 0.011 4.183 4.170 0.004 0.000 0.246 141 I C 0.975 177.110 176.117 0.030 0.000 1.106 141 I CA 1.289 62.603 61.300 0.023 0.000 1.411 141 I CB -0.627 37.385 38.000 0.019 0.000 1.082 141 I HN 0.561 nan 8.210 nan 0.000 0.420 142 K N 0.718 121.139 120.400 0.036 0.000 2.542 142 K HA 0.316 4.638 4.320 0.004 0.000 0.259 142 K C -1.082 175.543 176.600 0.040 0.000 0.932 142 K CA -0.381 55.928 56.287 0.038 0.000 0.820 142 K CB 2.202 34.728 32.500 0.044 0.000 1.345 142 K HN -0.035 nan 8.250 nan 0.000 0.432 143 E N 2.549 122.760 120.200 0.020 0.000 2.829 143 E HA 0.199 4.552 4.350 0.004 0.000 0.350 143 E C -1.675 174.877 176.600 -0.080 0.000 1.119 143 E CA -0.186 56.216 56.400 0.003 0.000 0.764 143 E CB 1.043 30.755 29.700 0.020 0.000 1.576 143 E HN 0.466 nan 8.360 nan 0.000 0.379 144 S N 4.406 120.055 115.700 -0.084 0.000 2.139 144 S HA 0.216 4.688 4.470 0.004 0.000 0.183 144 S C -1.649 172.862 174.600 -0.149 0.000 1.473 144 S CA -0.792 57.301 58.200 -0.177 0.000 1.263 144 S CB 0.954 64.060 63.200 -0.157 0.000 1.170 144 S HN 0.501 nan 8.310 nan 0.000 0.430 145 P HA -0.130 nan 4.420 nan 0.000 0.225 145 P C 1.072 178.306 177.300 -0.110 0.000 1.148 145 P CA 0.914 63.979 63.100 -0.058 0.000 0.779 145 P CB -0.015 31.669 31.700 -0.028 0.000 0.780 146 N N 0.270 118.850 118.700 -0.199 0.000 2.381 146 N HA -0.077 4.665 4.740 0.004 0.000 0.182 146 N C 0.578 175.886 175.510 -0.337 0.000 1.025 146 N CA 0.621 53.524 53.050 -0.244 0.000 0.888 146 N CB -0.606 37.708 38.487 -0.288 0.000 0.965 146 N HN 0.105 nan 8.380 nan 0.000 0.438 147 I N 2.998 123.329 120.570 -0.398 0.000 2.347 147 I HA 0.004 4.176 4.170 0.004 0.000 0.294 147 I C 1.396 177.272 176.117 -0.402 0.000 1.090 147 I CA -0.327 60.629 61.300 -0.574 0.000 1.314 147 I CB 0.648 38.199 38.000 -0.749 0.000 1.423 147 I HN -0.035 nan 8.210 nan 0.000 0.503 148 V N 4.762 124.497 119.914 -0.299 0.000 3.635 148 V HA 0.381 4.503 4.120 0.004 0.000 0.266 148 V C 0.666 176.755 176.094 -0.008 0.000 1.316 148 V CA 0.348 62.602 62.300 -0.078 0.000 1.060 148 V CB 0.056 31.843 31.823 -0.059 0.000 0.820 148 V HN 0.434 nan 8.190 nan 0.000 0.447 149 I N 1.199 121.680 120.570 -0.149 0.000 2.411 149 I HA 0.532 4.704 4.170 0.004 0.000 0.284 149 I C -0.558 175.501 176.117 -0.097 0.000 1.012 149 I CA -0.415 60.872 61.300 -0.022 0.000 1.119 149 I CB 1.370 39.352 38.000 -0.029 0.000 1.261 149 I HN 0.024 nan 8.210 nan 0.000 0.448 150 F N 0.000 119.955 119.950 0.009 0.000 2.286 150 F HA 0.000 4.529 4.527 0.004 0.000 0.279 150 F CA 0.000 58.019 58.000 0.031 0.000 1.383 150 F CB 0.000 39.010 39.000 0.017 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574