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 3e3i_1_L DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXXX XHQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILD 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 D N 1.740 122.149 120.400 0.016 0.000 2.123 2 D HA -0.080 4.559 4.640 -0.001 0.000 0.196 2 D C 1.877 178.185 176.300 0.014 0.000 0.992 2 D CA 1.288 55.299 54.000 0.019 0.000 0.833 2 D CB 0.281 41.088 40.800 0.012 0.000 0.954 2 D HN 0.314 nan 8.370 nan 0.000 0.455 3 K N 0.191 120.591 120.400 -0.001 0.000 2.063 3 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 3 K C 1.989 178.568 176.600 -0.034 0.000 1.048 3 K CA 0.660 56.937 56.287 -0.018 0.000 0.928 3 K CB -0.102 32.382 32.500 -0.028 0.000 0.713 3 K HN 0.223 nan 8.250 nan 0.000 0.442 4 I N 1.713 122.265 120.570 -0.030 0.000 2.286 4 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 4 I C 2.087 178.210 176.117 0.011 0.000 1.104 4 I CA 1.294 62.553 61.300 -0.068 0.000 1.397 4 I CB -0.783 37.199 38.000 -0.030 0.000 1.072 4 I HN 0.155 nan 8.210 nan 0.000 0.417 5 K N 0.248 120.709 120.400 0.101 0.000 2.063 5 K HA -0.262 4.057 4.320 -0.001 0.000 0.208 5 K C 2.096 178.775 176.600 0.132 0.000 1.048 5 K CA 1.446 57.833 56.287 0.167 0.000 0.928 5 K CB -0.167 32.394 32.500 0.102 0.000 0.713 5 K HN 0.162 nan 8.250 nan 0.000 0.442 6 Q N 1.465 121.302 119.800 0.060 0.000 2.084 6 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 6 Q C 1.903 177.928 176.000 0.042 0.000 0.978 6 Q CA 1.285 57.115 55.803 0.046 0.000 0.844 6 Q CB -0.275 28.473 28.738 0.016 0.000 0.898 6 Q HN 0.344 nan 8.270 nan 0.000 0.426 7 L N -0.811 120.401 121.223 -0.019 0.000 2.017 7 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 7 L C 1.852 178.717 176.870 -0.008 0.000 1.073 7 L CA 1.301 56.094 54.840 -0.079 0.000 0.745 7 L CB -0.313 41.621 42.059 -0.209 0.000 0.894 7 L HN 0.242 nan 8.230 nan 0.000 0.432 8 F N 0.204 120.178 119.950 0.039 0.000 2.126 8 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 8 F C 2.596 178.454 175.800 0.096 0.000 1.096 8 F CA 1.204 59.239 58.000 0.059 0.000 1.255 8 F CB -1.198 37.816 39.000 0.025 0.000 0.997 8 F HN 0.184 nan 8.300 nan 0.000 0.479 9 A N 0.210 123.194 122.820 0.273 0.000 1.877 9 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 9 A C 2.171 179.888 177.584 0.221 0.000 1.186 9 A CA 1.927 54.091 52.037 0.212 0.000 0.620 9 A CB -0.874 18.209 19.000 0.138 0.000 0.822 9 A HN 0.350 nan 8.150 nan 0.000 0.443 10 N N 0.592 119.389 118.700 0.161 0.000 2.069 10 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 10 N C 1.701 177.338 175.510 0.212 0.000 1.031 10 N CA 1.525 54.659 53.050 0.140 0.000 0.852 10 N CB -0.745 37.779 38.487 0.062 0.000 1.018 10 N HN 0.708 nan 8.380 nan 0.000 0.423 11 N N -0.220 118.617 118.700 0.229 0.000 2.120 11 N HA -0.216 4.523 4.740 -0.001 0.000 0.188 11 N C 1.757 177.501 175.510 0.390 0.000 1.024 11 N CA 0.939 54.182 53.050 0.321 0.000 0.852 11 N CB -0.208 38.446 38.487 0.279 0.000 1.003 11 N HN 0.265 nan 8.380 nan 0.000 0.424 12 Y N 1.752 122.178 120.300 0.210 0.000 2.133 12 Y HA -0.089 4.460 4.550 -0.002 0.000 0.287 12 Y C 2.829 178.794 175.900 0.108 0.000 1.134 12 Y CA 1.756 59.939 58.100 0.138 0.000 1.133 12 Y CB -0.662 37.858 38.460 0.100 0.000 0.987 12 Y HN 0.018 nan 8.280 nan 0.000 0.502 13 S N -0.163 115.642 115.700 0.175 0.000 2.365 13 S HA -0.283 4.186 4.470 -0.001 0.000 0.225 13 S C 1.600 176.228 174.600 0.047 0.000 1.039 13 S CA 1.676 59.919 58.200 0.072 0.000 1.033 13 S CB -0.958 62.325 63.200 0.137 0.000 0.887 13 S HN 0.776 nan 8.310 nan 0.000 0.447 14 W N 2.289 123.571 121.300 -0.031 0.000 2.353 14 W HA -0.100 4.560 4.660 -0.001 0.000 0.319 14 W C 2.456 178.935 176.519 -0.067 0.000 1.207 14 W CA 1.402 58.724 57.345 -0.039 0.000 1.291 14 W CB -0.939 28.511 29.460 -0.016 0.000 1.159 14 W HN 0.219 nan 8.180 nan 0.000 0.478 15 A N 0.082 122.701 122.820 -0.334 0.000 1.933 15 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 15 A C 2.065 179.334 177.584 -0.524 0.000 1.175 15 A CA 1.972 53.597 52.037 -0.687 0.000 0.628 15 A CB -1.103 17.741 19.000 -0.259 0.000 0.814 15 A HN 0.600 nan 8.150 nan 0.000 0.444 16 Q N -0.699 118.830 119.800 -0.453 0.000 2.079 16 Q HA -0.190 4.149 4.340 -0.001 0.000 0.200 16 Q C 2.361 178.172 176.000 -0.315 0.000 0.974 16 Q CA 1.507 57.052 55.803 -0.430 0.000 0.840 16 Q CB -0.136 28.230 28.738 -0.620 0.000 0.898 16 Q HN 0.707 nan 8.270 nan 0.000 0.430 17 R N -0.233 120.096 120.500 -0.286 0.000 2.091 17 R HA -0.206 4.133 4.340 -0.001 0.000 0.238 17 R C 2.155 178.306 176.300 -0.248 0.000 1.136 17 R CA 1.745 57.720 56.100 -0.209 0.000 0.959 17 R CB -0.200 30.019 30.300 -0.135 0.000 0.856 17 R HN 0.217 nan 8.270 nan 0.000 0.437 18 M N 1.246 120.603 119.600 -0.406 0.000 2.073 18 M HA -0.202 4.278 4.480 -0.001 0.000 0.258 18 M C 2.178 178.319 176.300 -0.265 0.000 1.070 18 M CA 1.956 57.016 55.300 -0.400 0.000 1.103 18 M CB -0.310 31.876 32.600 -0.690 0.000 1.321 18 M HN 0.090 nan 8.290 nan 0.000 0.405 19 K N -0.180 120.060 120.400 -0.267 0.000 2.002 19 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 19 K C 1.748 178.267 176.600 -0.134 0.000 1.048 19 K CA 1.832 58.010 56.287 -0.183 0.000 0.930 19 K CB -0.306 32.088 32.500 -0.178 0.000 0.714 19 K HN 0.618 nan 8.250 nan 0.000 0.438 20 E N 0.258 120.376 120.200 -0.136 0.000 2.418 20 E HA -0.122 4.227 4.350 -0.001 0.000 0.197 20 E C 0.553 177.104 176.600 -0.081 0.000 1.026 20 E CA 0.381 56.723 56.400 -0.097 0.000 0.862 20 E CB 0.109 29.753 29.700 -0.092 0.000 0.799 20 E HN 0.378 nan 8.360 nan 0.000 0.518 33 Q N 0.814 120.688 119.800 0.124 0.000 2.212 33 Q HA 0.083 4.422 4.340 -0.001 0.000 0.199 33 Q C 0.274 176.318 176.000 0.073 0.000 0.950 33 Q CA 1.245 57.103 55.803 0.093 0.000 0.863 33 Q CB 0.772 29.541 28.738 0.050 0.000 0.944 33 Q HN 0.270 nan 8.270 nan 0.000 0.465 34 T N 3.072 117.649 114.554 0.040 0.000 2.779 34 T HA 0.441 4.790 4.350 -0.001 0.000 0.280 34 T C -2.641 172.032 174.700 -0.045 0.000 0.987 34 T CA -1.564 60.504 62.100 -0.053 0.000 0.966 34 T CB 1.656 70.427 68.868 -0.161 0.000 0.933 34 T HN 0.104 nan 8.240 nan 0.000 0.442 35 P HA 0.311 nan 4.420 nan 0.000 0.274 35 P C -0.333 176.905 177.300 -0.103 0.000 1.237 35 P CA -0.360 62.807 63.100 0.112 0.000 0.793 35 P CB 0.980 32.814 31.700 0.222 0.000 0.977 36 H N -1.444 117.644 119.070 0.030 0.000 2.755 36 H HA 0.303 4.858 4.556 -0.001 0.000 0.273 36 H C -0.579 174.500 175.328 -0.415 0.000 1.055 36 H CA 0.285 56.191 56.048 -0.237 0.000 1.191 36 H CB -0.104 29.432 29.762 -0.376 0.000 1.536 36 H HN 0.353 nan 8.280 nan 0.000 0.529 37 Y N 0.027 120.500 120.300 0.288 0.000 2.470 37 Y HA 0.309 4.858 4.550 -0.001 0.000 0.341 37 Y C -1.025 175.059 175.900 0.307 0.000 1.021 37 Y CA -1.386 56.894 58.100 0.301 0.000 1.025 37 Y CB 1.745 40.398 38.460 0.322 0.000 1.266 37 Y HN -0.131 nan 8.280 nan 0.000 0.448 38 L N 4.146 125.627 121.223 0.430 0.000 2.275 38 L HA 0.404 4.744 4.340 -0.001 0.000 0.288 38 L C -1.207 175.898 176.870 0.392 0.000 1.046 38 L CA -0.794 54.296 54.840 0.418 0.000 0.805 38 L CB 0.539 42.791 42.059 0.322 0.000 1.193 38 L HN 0.791 nan 8.230 nan 0.000 0.426 39 W N 8.416 129.820 121.300 0.173 0.000 2.318 39 W HA 0.449 5.109 4.660 -0.001 0.000 0.315 39 W C -1.456 175.119 176.519 0.094 0.000 1.033 39 W CA -0.849 56.554 57.345 0.097 0.000 1.275 39 W CB 1.327 30.831 29.460 0.073 0.000 1.250 39 W HN 0.419 nan 8.180 nan 0.000 0.421 40 I N 6.408 126.947 120.570 -0.052 0.000 2.330 40 I HA 0.531 4.700 4.170 -0.001 0.000 0.289 40 I C 0.294 176.346 176.117 -0.108 0.000 1.001 40 I CA -0.126 61.191 61.300 0.028 0.000 1.193 40 I CB 0.945 38.975 38.000 0.052 0.000 1.345 40 I HN 0.418 nan 8.210 nan 0.000 0.461 41 A N 5.001 127.843 122.820 0.037 0.000 2.535 41 A HA 0.633 4.952 4.320 -0.001 0.000 0.296 41 A C -1.320 176.323 177.584 0.099 0.000 1.248 41 A CA -0.517 51.566 52.037 0.076 0.000 0.686 41 A CB 1.322 20.501 19.000 0.299 0.000 1.315 41 A HN 0.671 nan 8.150 nan 0.000 0.460 42 C N -0.179 119.210 119.300 0.148 0.000 2.405 42 C HA 0.566 5.025 4.460 -0.001 0.000 0.365 42 C C 1.945 176.967 174.990 0.054 0.000 1.233 42 C CA 0.351 59.442 59.018 0.121 0.000 2.230 42 C CB 0.610 28.491 27.740 0.234 0.000 2.443 42 C HN 0.812 nan 8.230 nan 0.000 0.556 43 S N 2.438 118.142 115.700 0.006 0.000 2.440 43 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 43 S C 1.372 175.955 174.600 -0.028 0.000 1.010 43 S CA 1.562 59.739 58.200 -0.037 0.000 0.972 43 S CB -0.288 62.868 63.200 -0.073 0.000 0.774 43 S HN 0.840 nan 8.310 nan 0.000 0.501 44 D N 1.068 121.468 120.400 0.000 0.000 2.116 44 D HA -0.087 4.553 4.640 -0.001 0.000 0.193 44 D C 0.983 177.225 176.300 -0.098 0.000 0.998 44 D CA 1.170 55.149 54.000 -0.035 0.000 0.836 44 D CB -0.428 40.373 40.800 0.001 0.000 0.951 44 D HN 0.317 nan 8.370 nan 0.000 0.449 45 S N -0.377 115.255 115.700 -0.113 0.000 3.608 45 S HA -0.216 4.254 4.470 -0.001 0.000 0.382 45 S C 1.135 175.686 174.600 -0.082 0.000 0.945 45 S CA 0.169 58.328 58.200 -0.068 0.000 1.256 45 S CB -0.556 62.613 63.200 -0.052 0.000 0.913 45 S HN 0.170 nan 8.310 nan 0.000 0.518 46 R N 0.508 120.935 120.500 -0.121 0.000 2.060 46 R HA 0.121 4.460 4.340 -0.001 0.000 0.225 46 R C 0.967 177.272 176.300 0.009 0.000 1.155 46 R CA 1.580 57.646 56.100 -0.057 0.000 0.930 46 R CB -0.714 29.536 30.300 -0.084 0.000 0.829 46 R HN 0.448 nan 8.270 nan 0.000 0.433 47 V N 4.658 124.618 119.914 0.076 0.000 2.364 47 V HA 0.216 4.336 4.120 -0.001 0.000 0.272 47 V C -2.158 173.850 176.094 -0.144 0.000 1.036 47 V CA -1.895 60.347 62.300 -0.097 0.000 0.880 47 V CB 1.206 32.861 31.823 -0.280 0.000 0.991 47 V HN 0.132 nan 8.190 nan 0.000 0.460 48 P HA 0.149 nan 4.420 nan 0.000 0.269 48 P C 0.768 177.890 177.300 -0.296 0.000 1.209 48 P CA -0.075 62.914 63.100 -0.185 0.000 0.776 48 P CB 0.848 32.439 31.700 -0.183 0.000 0.876 49 A N 2.579 125.141 122.820 -0.430 0.000 1.940 49 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 49 A C 1.826 179.014 177.584 -0.661 0.000 1.176 49 A CA 1.812 53.329 52.037 -0.866 0.000 0.631 49 A CB -1.078 16.963 19.000 -1.598 0.000 0.814 49 A HN 0.558 nan 8.150 nan 0.000 0.446 50 E N -0.447 119.484 120.200 -0.447 0.000 2.150 50 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 50 E C 1.980 178.418 176.600 -0.270 0.000 0.985 50 E CA 1.503 57.710 56.400 -0.322 0.000 0.814 50 E CB -0.135 29.422 29.700 -0.238 0.000 0.752 50 E HN 0.716 nan 8.360 nan 0.000 0.466 51 K N 0.229 120.470 120.400 -0.265 0.000 2.076 51 K HA 0.029 4.348 4.320 -0.001 0.000 0.204 51 K C 1.836 178.289 176.600 -0.245 0.000 1.051 51 K CA 0.512 56.664 56.287 -0.225 0.000 0.949 51 K CB 0.012 32.389 32.500 -0.205 0.000 0.726 51 K HN 0.047 nan 8.250 nan 0.000 0.443 52 L N 0.506 121.554 121.223 -0.292 0.000 2.131 52 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 52 L C 2.286 179.033 176.870 -0.206 0.000 1.092 52 L CA 1.808 56.487 54.840 -0.268 0.000 0.759 52 L CB -0.450 41.459 42.059 -0.249 0.000 0.903 52 L HN 0.458 nan 8.230 nan 0.000 0.435 53 T N -6.129 108.283 114.554 -0.237 0.000 2.969 53 T HA 0.017 4.367 4.350 -0.001 0.000 0.250 53 T C 1.034 175.629 174.700 -0.175 0.000 1.021 53 T CA 0.113 62.097 62.100 -0.193 0.000 1.003 53 T CB -0.157 68.555 68.868 -0.260 0.000 1.040 53 T HN 0.341 nan 8.240 nan 0.000 0.492 54 N N 0.995 119.586 118.700 -0.181 0.000 2.721 54 N HA -0.131 4.608 4.740 -0.001 0.000 0.249 54 N C -0.678 174.758 175.510 -0.124 0.000 1.072 54 N CA -0.086 52.879 53.050 -0.142 0.000 0.710 54 N CB -1.147 37.270 38.487 -0.117 0.000 0.993 54 N HN 0.541 nan 8.380 nan 0.000 0.547 55 L N 0.810 121.945 121.223 -0.147 0.000 2.466 55 L HA 0.201 4.540 4.340 -0.001 0.000 0.257 55 L C 0.869 177.676 176.870 -0.104 0.000 1.189 55 L CA -0.413 54.363 54.840 -0.108 0.000 0.813 55 L CB 0.435 42.421 42.059 -0.122 0.000 1.118 55 L HN 0.171 nan 8.230 nan 0.000 0.471 56 E N 1.256 121.394 120.200 -0.105 0.000 2.418 56 E HA 0.098 4.447 4.350 -0.001 0.000 0.261 56 E C -2.284 174.171 176.600 -0.241 0.000 1.070 56 E CA -1.170 55.080 56.400 -0.251 0.000 0.931 56 E CB -0.215 29.169 29.700 -0.527 0.000 0.954 56 E HN 0.269 nan 8.360 nan 0.000 0.439 57 P HA 0.035 nan 4.420 nan 0.000 0.266 57 P C 0.549 177.818 177.300 -0.052 0.000 1.195 57 P CA 0.896 63.926 63.100 -0.116 0.000 0.768 57 P CB 0.569 32.228 31.700 -0.067 0.000 0.838 58 G N 2.124 110.946 108.800 0.037 0.000 2.162 58 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 58 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 58 G C 0.948 175.966 174.900 0.196 0.000 0.976 58 G CA -0.115 45.060 45.100 0.126 0.000 0.655 58 G HN 0.525 nan 8.290 nan 0.000 0.533 59 E N -0.489 119.826 120.200 0.192 0.000 2.435 59 E HA 0.179 4.528 4.350 -0.001 0.000 0.195 59 E C 1.247 178.088 176.600 0.402 0.000 1.029 59 E CA 0.354 56.957 56.400 0.338 0.000 0.865 59 E CB 0.194 30.110 29.700 0.361 0.000 0.833 59 E HN 0.618 nan 8.360 nan 0.000 0.510 60 L N 0.844 122.228 121.223 0.268 0.000 2.307 60 L HA 0.323 4.663 4.340 -0.001 0.000 0.284 60 L C -0.333 176.742 176.870 0.340 0.000 1.023 60 L CA -0.822 54.192 54.840 0.289 0.000 0.810 60 L CB 0.971 43.083 42.059 0.087 0.000 1.231 60 L HN -0.154 nan 8.230 nan 0.000 0.423 61 F N 3.706 123.783 119.950 0.213 0.000 2.415 61 F HA 0.584 5.110 4.527 -0.002 0.000 0.348 61 F C -0.353 175.582 175.800 0.225 0.000 1.119 61 F CA -0.571 57.543 58.000 0.191 0.000 1.069 61 F CB 1.342 40.453 39.000 0.184 0.000 1.124 61 F HN 0.003 nan 8.300 nan 0.000 0.472 62 V N 5.538 125.364 119.914 -0.148 0.000 2.540 62 V HA 0.322 4.441 4.120 -0.001 0.000 0.302 62 V C -1.227 174.846 176.094 -0.035 0.000 1.035 62 V CA -0.802 61.508 62.300 0.018 0.000 0.873 62 V CB 1.668 33.499 31.823 0.013 0.000 0.992 62 V HN 0.757 nan 8.190 nan 0.000 0.428 63 H N 4.289 123.363 119.070 0.007 0.000 2.589 63 H HA 0.724 5.279 4.556 -0.001 0.000 0.351 63 H C -0.615 174.750 175.328 0.061 0.000 1.074 63 H CA -0.613 55.432 56.048 -0.004 0.000 1.203 63 H CB 1.342 31.110 29.762 0.011 0.000 1.558 63 H HN 0.595 nan 8.280 nan 0.000 0.522 64 R N 3.659 123.839 120.500 -0.533 0.000 2.561 64 R HA 0.348 4.687 4.340 -0.001 0.000 0.297 64 R C -1.007 175.005 176.300 -0.480 0.000 0.969 64 R CA -1.018 54.876 56.100 -0.343 0.000 0.879 64 R CB 1.437 31.657 30.300 -0.134 0.000 1.178 64 R HN 0.893 nan 8.270 nan 0.000 0.445 65 N N -1.004 117.543 118.700 -0.255 0.000 2.774 65 N HA 0.221 4.961 4.740 -0.001 0.000 0.264 65 N C -1.164 174.349 175.510 0.004 0.000 1.415 65 N CA -0.887 52.073 53.050 -0.149 0.000 0.815 65 N CB 0.926 39.429 38.487 0.028 0.000 1.514 65 N HN 0.097 nan 8.380 nan 0.000 0.523 66 V N 0.511 120.412 119.914 -0.020 0.000 2.421 66 V HA 0.422 4.542 4.120 -0.001 0.000 0.271 66 V C 1.047 177.332 176.094 0.319 0.000 1.031 66 V CA 0.617 62.977 62.300 0.100 0.000 1.032 66 V CB -0.632 31.186 31.823 -0.009 0.000 1.009 66 V HN 1.199 nan 8.190 nan 0.000 0.477 67 A N 5.407 128.330 122.820 0.173 0.000 2.969 67 A HA -0.195 4.124 4.320 -0.001 0.000 0.252 67 A C 0.906 178.557 177.584 0.113 0.000 1.377 67 A CA 0.673 52.777 52.037 0.112 0.000 0.859 67 A CB -2.155 16.893 19.000 0.080 0.000 1.077 67 A HN 2.081 nan 8.150 nan 0.000 0.671 68 N N -1.872 116.914 118.700 0.143 0.000 2.688 68 N HA -0.229 4.510 4.740 -0.001 0.000 0.258 68 N C -0.338 175.225 175.510 0.087 0.000 1.016 68 N CA 1.557 54.670 53.050 0.106 0.000 0.747 68 N CB -1.612 36.911 38.487 0.059 0.000 0.895 68 N HN 0.930 nan 8.380 nan 0.000 0.543 69 Q N 0.025 119.909 119.800 0.140 0.000 2.222 69 Q HA 0.555 4.894 4.340 -0.001 0.000 0.252 69 Q C -0.120 175.890 176.000 0.017 0.000 0.926 69 Q CA -0.824 54.985 55.803 0.010 0.000 0.899 69 Q CB 2.267 30.907 28.738 -0.163 0.000 1.250 69 Q HN 0.241 nan 8.270 nan 0.000 0.441 70 V N 4.198 124.060 119.914 -0.086 0.000 2.266 70 V HA 0.310 4.429 4.120 -0.001 0.000 0.271 70 V C -0.111 175.830 176.094 -0.256 0.000 1.032 70 V CA -0.350 61.887 62.300 -0.104 0.000 0.806 70 V CB 0.346 32.128 31.823 -0.069 0.000 1.052 70 V HN 0.652 nan 8.190 nan 0.000 0.449 71 I N 3.698 124.062 120.570 -0.344 0.000 2.519 71 I HA 0.263 4.432 4.170 -0.001 0.000 0.287 71 I C 1.664 177.583 176.117 -0.331 0.000 1.047 71 I CA -0.492 60.468 61.300 -0.566 0.000 1.381 71 I CB 1.045 38.590 38.000 -0.757 0.000 1.417 71 I HN 0.600 nan 8.210 nan 0.000 0.540 72 H N 3.127 122.062 119.070 -0.226 0.000 2.387 72 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 72 H C 1.530 176.787 175.328 -0.118 0.000 1.099 72 H CA 1.963 57.921 56.048 -0.149 0.000 1.315 72 H CB -0.281 29.414 29.762 -0.111 0.000 1.380 72 H HN 0.661 nan 8.280 nan 0.000 0.513 73 T N -1.719 112.846 114.554 0.019 0.000 3.228 73 T HA 0.079 4.429 4.350 -0.001 0.000 0.278 73 T C 0.064 174.796 174.700 0.053 0.000 1.014 73 T CA -0.503 61.617 62.100 0.032 0.000 0.904 73 T CB 0.038 68.949 68.868 0.072 0.000 1.110 73 T HN -0.035 nan 8.240 nan 0.000 0.541 74 D N 0.891 121.302 120.400 0.018 0.000 2.374 74 D HA 0.230 4.869 4.640 -0.001 0.000 0.240 74 D C 0.585 176.938 176.300 0.087 0.000 1.229 74 D CA -1.101 52.962 54.000 0.105 0.000 0.895 74 D CB -0.055 40.817 40.800 0.120 0.000 1.046 74 D HN 0.172 nan 8.370 nan 0.000 0.498 75 F N 3.544 123.521 119.950 0.046 0.000 2.161 75 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 75 F C 2.128 177.930 175.800 0.004 0.000 1.089 75 F CA 1.177 59.190 58.000 0.022 0.000 1.282 75 F CB -0.010 39.006 39.000 0.026 0.000 1.010 75 F HN 0.426 nan 8.300 nan 0.000 0.485 76 N N 0.095 118.940 118.700 0.241 0.000 2.028 76 N HA -0.246 4.493 4.740 -0.001 0.000 0.194 76 N C 2.241 177.700 175.510 -0.084 0.000 1.050 76 N CA 1.914 55.038 53.050 0.123 0.000 0.848 76 N CB -1.153 37.427 38.487 0.155 0.000 1.038 76 N HN 0.420 nan 8.380 nan 0.000 0.423 77 C N 0.890 120.092 119.300 -0.163 0.000 2.413 77 C HA 0.025 4.484 4.460 -0.001 0.000 0.276 77 C C 2.775 177.634 174.990 -0.219 0.000 1.236 77 C CA 0.347 59.124 59.018 -0.401 0.000 1.735 77 C CB -1.432 26.203 27.740 -0.175 0.000 2.031 77 C HN 0.483 nan 8.230 nan 0.000 0.474 78 L N 0.631 121.762 121.223 -0.153 0.000 2.131 78 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 78 L C 2.723 179.502 176.870 -0.152 0.000 1.092 78 L CA 1.806 56.543 54.840 -0.173 0.000 0.759 78 L CB -1.509 40.404 42.059 -0.243 0.000 0.903 78 L HN 0.423 nan 8.230 nan 0.000 0.435 79 S N -0.428 115.201 115.700 -0.118 0.000 2.368 79 S HA -0.120 4.349 4.470 -0.001 0.000 0.224 79 S C 2.137 176.777 174.600 0.067 0.000 1.029 79 S CA 0.955 59.148 58.200 -0.011 0.000 0.988 79 S CB -0.056 63.204 63.200 0.100 0.000 0.838 79 S HN 0.188 nan 8.310 nan 0.000 0.462 80 V N 1.535 121.470 119.914 0.036 0.000 2.287 80 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 80 V C 2.309 178.535 176.094 0.220 0.000 1.053 80 V CA 1.642 64.043 62.300 0.168 0.000 1.027 80 V CB -0.814 31.007 31.823 -0.003 0.000 0.646 80 V HN 0.337 nan 8.190 nan 0.000 0.447 81 V N -0.317 119.633 119.914 0.060 0.000 2.343 81 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 81 V C 2.497 178.596 176.094 0.007 0.000 1.051 81 V CA 2.210 64.526 62.300 0.027 0.000 1.036 81 V CB -0.663 31.128 31.823 -0.052 0.000 0.654 81 V HN 0.569 nan 8.190 nan 0.000 0.451 82 Q N -0.790 119.009 119.800 -0.002 0.000 2.119 82 Q HA -0.232 4.107 4.340 -0.001 0.000 0.201 82 Q C 2.217 178.233 176.000 0.026 0.000 0.972 82 Q CA 1.993 57.783 55.803 -0.021 0.000 0.847 82 Q CB -0.287 28.427 28.738 -0.040 0.000 0.903 82 Q HN 0.738 nan 8.270 nan 0.000 0.433 83 Y N 0.693 120.974 120.300 -0.032 0.000 2.163 83 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 83 Y C 2.204 178.017 175.900 -0.146 0.000 1.136 83 Y CA 1.911 59.980 58.100 -0.053 0.000 1.147 83 Y CB -0.526 37.950 38.460 0.026 0.000 0.987 83 Y HN 0.177 nan 8.280 nan 0.000 0.509 84 A N -0.638 122.143 122.820 -0.064 0.000 1.883 84 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 84 A C 2.319 179.765 177.584 -0.229 0.000 1.186 84 A CA 2.373 54.272 52.037 -0.231 0.000 0.624 84 A CB -1.330 17.686 19.000 0.027 0.000 0.822 84 A HN 0.339 nan 8.150 nan 0.000 0.444 85 V N 0.240 120.063 119.914 -0.151 0.000 2.273 85 V HA -0.153 3.966 4.120 -0.001 0.000 0.242 85 V C 2.087 178.074 176.094 -0.177 0.000 1.035 85 V CA 2.172 64.376 62.300 -0.160 0.000 1.013 85 V CB -0.746 30.985 31.823 -0.154 0.000 0.652 85 V HN 0.483 nan 8.190 nan 0.000 0.452 86 D N -0.354 119.947 120.400 -0.164 0.000 2.194 86 D HA -0.044 4.595 4.640 -0.001 0.000 0.204 86 D C 1.949 178.136 176.300 -0.189 0.000 0.964 86 D CA 0.991 54.902 54.000 -0.148 0.000 0.846 86 D CB 0.174 40.911 40.800 -0.104 0.000 0.962 86 D HN 0.345 nan 8.370 nan 0.000 0.490 87 V N 0.369 120.108 119.914 -0.292 0.000 2.627 87 V HA 0.032 4.151 4.120 -0.001 0.000 0.239 87 V C 2.338 178.167 176.094 -0.442 0.000 1.077 87 V CA 0.419 62.490 62.300 -0.382 0.000 1.103 87 V CB -0.109 31.374 31.823 -0.565 0.000 0.802 87 V HN 0.093 nan 8.190 nan 0.000 0.482 88 L N -0.109 120.768 121.223 -0.577 0.000 2.395 88 L HA 0.091 4.431 4.340 -0.001 0.000 0.218 88 L C 0.817 177.483 176.870 -0.340 0.000 1.130 88 L CA 0.355 54.901 54.840 -0.489 0.000 0.826 88 L CB -0.308 41.388 42.059 -0.604 0.000 0.941 88 L HN 0.317 nan 8.230 nan 0.000 0.451 89 K N 0.328 120.558 120.400 -0.283 0.000 3.117 89 K HA -0.161 4.158 4.320 -0.001 0.000 0.269 89 K C -0.107 176.364 176.600 -0.215 0.000 1.098 89 K CA 0.673 56.832 56.287 -0.213 0.000 0.785 89 K CB -2.461 29.932 32.500 -0.177 0.000 1.242 89 K HN 0.333 nan 8.250 nan 0.000 0.491 90 I N 1.133 121.570 120.570 -0.222 0.000 2.648 90 I HA -0.075 4.095 4.170 -0.001 0.000 0.284 90 I C 1.622 177.641 176.117 -0.163 0.000 1.153 90 I CA 0.569 61.758 61.300 -0.184 0.000 1.426 90 I CB 0.399 38.331 38.000 -0.115 0.000 1.381 90 I HN 0.156 nan 8.210 nan 0.000 0.571 91 E N 4.273 124.331 120.200 -0.237 0.000 2.489 91 E HA 0.120 4.469 4.350 -0.001 0.000 0.204 91 E C -0.569 175.731 176.600 -0.500 0.000 1.006 91 E CA 0.141 56.323 56.400 -0.363 0.000 0.936 91 E CB 0.471 29.880 29.700 -0.486 0.000 1.002 91 E HN 0.511 nan 8.360 nan 0.000 0.488 92 H N 0.176 119.312 119.070 0.110 0.000 2.744 92 H HA 0.402 4.958 4.556 -0.001 0.000 0.339 92 H C -0.627 174.839 175.328 0.229 0.000 1.004 92 H CA -0.538 55.651 56.048 0.236 0.000 1.257 92 H CB 1.330 31.265 29.762 0.288 0.000 1.552 92 H HN -0.059 nan 8.280 nan 0.000 0.522 93 I N 4.553 125.316 120.570 0.321 0.000 2.406 93 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 93 I C -0.116 176.063 176.117 0.103 0.000 0.999 93 I CA -0.482 60.930 61.300 0.186 0.000 1.124 93 I CB 1.620 39.673 38.000 0.088 0.000 1.289 93 I HN 0.316 nan 8.210 nan 0.000 0.441 94 I N 7.001 127.530 120.570 -0.069 0.000 2.406 94 I HA 0.425 4.594 4.170 -0.001 0.000 0.290 94 I C -0.385 175.419 176.117 -0.521 0.000 0.999 94 I CA -0.381 60.646 61.300 -0.454 0.000 1.124 94 I CB 1.734 39.256 38.000 -0.796 0.000 1.289 94 I HN 0.370 nan 8.210 nan 0.000 0.441 95 I N 5.670 125.958 120.570 -0.471 0.000 2.321 95 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 95 I C -0.579 175.285 176.117 -0.423 0.000 0.998 95 I CA -0.382 60.697 61.300 -0.368 0.000 1.227 95 I CB 1.463 39.360 38.000 -0.172 0.000 1.368 95 I HN 0.552 nan 8.210 nan 0.000 0.466 96 C N 5.987 125.023 119.300 -0.440 0.000 2.322 96 C HA 0.802 5.261 4.460 -0.001 0.000 0.324 96 C C 0.631 175.624 174.990 0.004 0.000 1.249 96 C CA -0.179 58.702 59.018 -0.228 0.000 1.453 96 C CB -0.051 27.459 27.740 -0.383 0.000 2.145 96 C HN 0.950 nan 8.230 nan 0.000 0.466 97 G N 3.090 111.920 108.800 0.050 0.000 2.552 97 G HA2 0.769 4.729 3.960 -0.001 0.000 0.318 97 G HA3 0.769 4.729 3.960 -0.001 0.000 0.318 97 G C -1.200 173.684 174.900 -0.027 0.000 1.240 97 G CA -0.362 44.755 45.100 0.029 0.000 1.002 97 G HN 1.056 nan 8.290 nan 0.000 0.493 98 H N -2.911 115.997 119.070 -0.270 0.000 3.046 98 H HA 0.624 5.179 4.556 -0.001 0.000 0.363 98 H C 0.048 175.183 175.328 -0.322 0.000 1.203 98 H CA -0.463 55.253 56.048 -0.553 0.000 1.169 98 H CB 0.777 30.047 29.762 -0.819 0.000 1.851 98 H HN 0.689 nan 8.280 nan 0.000 0.546 99 T N -0.042 114.333 114.554 -0.298 0.000 2.802 99 T HA 0.105 4.455 4.350 -0.001 0.000 0.305 99 T C 0.688 175.288 174.700 -0.167 0.000 1.053 99 T CA 0.027 62.004 62.100 -0.204 0.000 1.058 99 T CB 0.215 69.042 68.868 -0.069 0.000 0.988 99 T HN 0.992 nan 8.240 nan 0.000 0.539 100 N N -0.873 117.744 118.700 -0.138 0.000 2.727 100 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 100 N C -0.389 174.939 175.510 -0.303 0.000 1.048 100 N CA 0.461 53.454 53.050 -0.096 0.000 0.714 100 N CB -1.799 36.734 38.487 0.077 0.000 0.959 100 N HN 0.899 nan 8.380 nan 0.000 0.544 101 C N -0.251 118.663 119.300 -0.643 0.000 2.482 101 C HA 0.619 5.078 4.460 -0.001 0.000 0.378 101 C C 2.320 176.980 174.990 -0.549 0.000 1.284 101 C CA 0.051 58.704 59.018 -0.608 0.000 1.826 101 C CB -0.417 26.875 27.740 -0.747 0.000 2.473 101 C HN 0.561 nan 8.230 nan 0.000 0.562 102 G N 4.443 113.117 108.800 -0.210 0.000 2.442 102 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.219 102 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.219 102 G C 1.569 176.422 174.900 -0.078 0.000 1.141 102 G CA 1.075 46.116 45.100 -0.098 0.000 0.763 102 G HN 1.021 nan 8.290 nan 0.000 0.554 103 G N 1.038 109.793 108.800 -0.075 0.000 2.421 103 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 103 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 103 G C 1.663 176.514 174.900 -0.080 0.000 1.171 103 G CA 0.836 45.920 45.100 -0.028 0.000 0.775 103 G HN 0.317 nan 8.290 nan 0.000 0.543 104 I N 0.885 121.348 120.570 -0.178 0.000 2.179 104 I HA -0.112 4.057 4.170 -0.001 0.000 0.242 104 I C 2.521 178.557 176.117 -0.134 0.000 1.088 104 I CA 1.166 62.351 61.300 -0.192 0.000 1.357 104 I CB -1.267 36.586 38.000 -0.246 0.000 1.051 104 I HN 0.169 nan 8.210 nan 0.000 0.409 105 H N 1.186 120.166 119.070 -0.149 0.000 2.319 105 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 105 H C 2.315 177.550 175.328 -0.154 0.000 1.092 105 H CA 1.582 57.543 56.048 -0.146 0.000 1.302 105 H CB -0.657 29.050 29.762 -0.091 0.000 1.373 105 H HN 0.311 nan 8.280 nan 0.000 0.497 106 A N 0.929 123.765 122.820 0.027 0.000 1.972 106 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 106 A C 2.660 180.193 177.584 -0.086 0.000 1.169 106 A CA 1.826 53.852 52.037 -0.019 0.000 0.635 106 A CB -0.839 18.166 19.000 0.007 0.000 0.810 106 A HN 0.462 nan 8.150 nan 0.000 0.446 107 A N -0.634 122.106 122.820 -0.133 0.000 1.898 107 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 107 A C 2.203 179.527 177.584 -0.434 0.000 1.181 107 A CA 1.713 53.623 52.037 -0.211 0.000 0.620 107 A CB -0.468 18.411 19.000 -0.203 0.000 0.819 107 A HN 0.520 nan 8.150 nan 0.000 0.442 108 M N -0.220 119.043 119.600 -0.563 0.000 2.319 108 M HA 0.088 4.568 4.480 -0.001 0.000 0.265 108 M C 1.307 177.284 176.300 -0.537 0.000 1.068 108 M CA 0.512 55.248 55.300 -0.941 0.000 1.118 108 M CB -0.350 31.823 32.600 -0.710 0.000 1.395 108 M HN 0.407 nan 8.290 nan 0.000 0.435 109 A N 0.254 122.912 122.820 -0.269 0.000 2.346 109 A HA 0.016 4.336 4.320 -0.001 0.000 0.252 109 A C 0.579 178.120 177.584 -0.071 0.000 1.089 109 A CA -0.096 51.864 52.037 -0.128 0.000 0.797 109 A CB 0.187 19.142 19.000 -0.076 0.000 1.047 109 A HN 0.235 nan 8.150 nan 0.000 0.494 110 D N -0.548 119.847 120.400 -0.009 0.000 2.354 110 D HA 0.080 4.719 4.640 -0.001 0.000 0.209 110 D C 0.209 176.527 176.300 0.030 0.000 1.015 110 D CA 0.683 54.705 54.000 0.037 0.000 0.867 110 D CB 0.068 40.902 40.800 0.057 0.000 0.933 110 D HN 0.469 nan 8.370 nan 0.000 0.520 111 K N 0.974 121.381 120.400 0.012 0.000 2.298 111 K HA 0.079 4.399 4.320 -0.001 0.000 0.280 111 K C -0.539 176.072 176.600 0.019 0.000 1.032 111 K CA -0.390 55.906 56.287 0.015 0.000 0.958 111 K CB 0.922 33.426 32.500 0.007 0.000 0.978 111 K HN -0.058 nan 8.250 nan 0.000 0.472 112 D N 3.367 123.781 120.400 0.023 0.000 2.325 112 D HA 0.067 4.706 4.640 -0.001 0.000 0.251 112 D C 0.357 176.669 176.300 0.021 0.000 1.196 112 D CA 0.016 54.032 54.000 0.026 0.000 0.866 112 D CB 0.611 41.427 40.800 0.027 0.000 1.101 112 D HN 0.365 nan 8.370 nan 0.000 0.476 113 L N 2.970 124.207 121.223 0.023 0.000 2.640 113 L HA 0.396 4.735 4.340 -0.001 0.000 0.230 113 L C 1.451 178.334 176.870 0.020 0.000 1.123 113 L CA 0.079 54.930 54.840 0.019 0.000 0.900 113 L CB -0.469 41.601 42.059 0.019 0.000 1.146 113 L HN 0.697 nan 8.230 nan 0.000 0.484 114 G N 0.316 109.131 108.800 0.026 0.000 2.443 114 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.209 114 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.209 114 G C 0.135 175.058 174.900 0.038 0.000 1.176 114 G CA -0.094 45.022 45.100 0.026 0.000 1.074 114 G HN -0.079 nan 8.290 nan 0.000 0.577 115 L N 0.432 121.676 121.223 0.036 0.000 2.021 115 L HA 0.009 4.348 4.340 -0.001 0.000 0.215 115 L C 2.760 179.680 176.870 0.082 0.000 1.074 115 L CA 3.144 58.015 54.840 0.051 0.000 0.760 115 L CB -0.698 41.381 42.059 0.034 0.000 0.889 115 L HN 0.796 nan 8.230 nan 0.000 0.433 116 I N -0.079 120.532 120.570 0.067 0.000 2.315 116 I HA -0.330 3.839 4.170 -0.001 0.000 0.251 116 I C 2.019 178.231 176.117 0.157 0.000 1.125 116 I CA 1.430 62.794 61.300 0.106 0.000 1.392 116 I CB -0.585 37.446 38.000 0.051 0.000 1.065 116 I HN 0.399 nan 8.210 nan 0.000 0.424 117 N N 0.941 119.702 118.700 0.102 0.000 2.149 117 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 117 N C 1.554 177.122 175.510 0.097 0.000 1.019 117 N CA 1.507 54.609 53.050 0.086 0.000 0.857 117 N CB -0.379 38.143 38.487 0.058 0.000 0.997 117 N HN 0.469 nan 8.380 nan 0.000 0.426 118 N N -0.310 118.460 118.700 0.116 0.000 2.142 118 N HA -0.186 4.553 4.740 -0.001 0.000 0.186 118 N C 1.527 177.123 175.510 0.144 0.000 1.023 118 N CA 0.703 53.814 53.050 0.101 0.000 0.852 118 N CB -0.464 38.091 38.487 0.114 0.000 0.998 118 N HN 0.480 nan 8.380 nan 0.000 0.424 119 W N 1.351 122.686 121.300 0.060 0.000 2.338 119 W HA -0.110 4.550 4.660 -0.001 0.000 0.304 119 W C 0.970 177.567 176.519 0.130 0.000 1.212 119 W CA 0.644 58.063 57.345 0.123 0.000 1.264 119 W CB 0.023 29.531 29.460 0.079 0.000 1.142 119 W HN 0.010 nan 8.180 nan 0.000 0.512 120 L N 0.602 121.936 121.223 0.186 0.000 2.492 120 L HA -0.019 4.320 4.340 -0.001 0.000 0.223 120 L C 2.315 179.185 176.870 0.001 0.000 1.132 120 L CA 0.868 55.756 54.840 0.080 0.000 0.850 120 L CB -1.361 40.761 42.059 0.105 0.000 0.966 120 L HN -0.036 nan 8.230 nan 0.000 0.454 121 L N -1.240 119.959 121.223 -0.040 0.000 2.127 121 L HA -0.252 4.087 4.340 -0.001 0.000 0.211 121 L C 2.569 179.366 176.870 -0.122 0.000 1.089 121 L CA 0.888 55.681 54.840 -0.079 0.000 0.757 121 L CB -0.560 41.418 42.059 -0.134 0.000 0.899 121 L HN 0.414 nan 8.230 nan 0.000 0.434 122 H N -0.368 118.652 119.070 -0.085 0.000 2.387 122 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 122 H C 2.358 177.653 175.328 -0.056 0.000 1.090 122 H CA 1.612 57.591 56.048 -0.114 0.000 1.332 122 H CB 0.014 29.613 29.762 -0.273 0.000 1.386 122 H HN 0.391 nan 8.280 nan 0.000 0.516 123 I N 0.340 120.938 120.570 0.046 0.000 2.439 123 I HA -0.169 4.000 4.170 -0.001 0.000 0.251 123 I C 2.613 178.775 176.117 0.076 0.000 1.139 123 I CA 0.674 61.996 61.300 0.037 0.000 1.438 123 I CB -0.124 37.864 38.000 -0.021 0.000 1.085 123 I HN 0.057 nan 8.210 nan 0.000 0.427 124 R N 0.738 121.281 120.500 0.073 0.000 2.096 124 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 124 R C 1.788 178.277 176.300 0.315 0.000 1.127 124 R CA 1.428 57.624 56.100 0.160 0.000 0.968 124 R CB -0.290 30.126 30.300 0.193 0.000 0.861 124 R HN 0.346 nan 8.270 nan 0.000 0.440 125 D N 0.659 121.212 120.400 0.255 0.000 2.123 125 D HA -0.154 4.485 4.640 -0.001 0.000 0.196 125 D C 1.861 178.315 176.300 0.257 0.000 0.992 125 D CA 1.157 55.315 54.000 0.264 0.000 0.833 125 D CB -0.145 40.752 40.800 0.162 0.000 0.954 125 D HN 0.225 nan 8.370 nan 0.000 0.455 126 I N -0.377 120.334 120.570 0.235 0.000 2.179 126 I HA -0.231 3.939 4.170 -0.001 0.000 0.242 126 I C 2.305 178.635 176.117 0.355 0.000 1.088 126 I CA 0.669 62.141 61.300 0.287 0.000 1.357 126 I CB -0.147 37.995 38.000 0.236 0.000 1.051 126 I HN 0.096 nan 8.210 nan 0.000 0.409 127 W N 1.385 122.700 121.300 0.025 0.000 2.338 127 W HA -0.256 4.404 4.660 -0.001 0.000 0.304 127 W C 2.133 178.585 176.519 -0.112 0.000 1.212 127 W CA 1.577 58.858 57.345 -0.106 0.000 1.264 127 W CB -0.499 28.768 29.460 -0.321 0.000 1.142 127 W HN 0.035 nan 8.180 nan 0.000 0.512 128 F N 0.490 120.509 119.950 0.114 0.000 2.234 128 F HA -0.018 4.508 4.527 -0.001 0.000 0.296 128 F C 2.470 178.231 175.800 -0.064 0.000 1.089 128 F CA 1.806 59.762 58.000 -0.074 0.000 1.343 128 F CB -1.264 37.735 39.000 -0.002 0.000 1.040 128 F HN -0.175 nan 8.300 nan 0.000 0.498 129 K N -0.363 120.123 120.400 0.144 0.000 2.113 129 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 129 K C 0.884 177.353 176.600 -0.218 0.000 1.047 129 K CA 1.683 57.939 56.287 -0.051 0.000 0.928 129 K CB -0.227 32.216 32.500 -0.094 0.000 0.716 129 K HN 0.321 nan 8.250 nan 0.000 0.446 130 H N -1.301 117.793 119.070 0.039 0.000 2.469 130 H HA 0.144 4.700 4.556 -0.001 0.000 0.286 130 H C 1.259 176.556 175.328 -0.050 0.000 1.106 130 H CA 0.307 56.362 56.048 0.012 0.000 1.055 130 H CB 0.967 30.742 29.762 0.023 0.000 1.618 130 H HN 0.407 nan 8.280 nan 0.000 0.559 131 G N 0.006 108.797 108.800 -0.015 0.000 2.432 131 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 131 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 131 G C 1.461 176.335 174.900 -0.043 0.000 1.135 131 G CA 0.384 45.400 45.100 -0.139 0.000 0.767 131 G HN 0.480 nan 8.290 nan 0.000 0.550 132 H N 0.158 119.195 119.070 -0.055 0.000 2.293 132 H HA 0.016 4.572 4.556 -0.001 0.000 0.300 132 H C 2.473 177.786 175.328 -0.024 0.000 1.082 132 H CA 1.369 57.395 56.048 -0.037 0.000 1.308 132 H CB -0.090 29.657 29.762 -0.025 0.000 1.375 132 H HN 0.301 nan 8.280 nan 0.000 0.495 133 L N 0.704 121.925 121.223 -0.003 0.000 1.989 133 L HA -0.220 4.119 4.340 -0.001 0.000 0.211 133 L C 2.548 179.374 176.870 -0.074 0.000 1.071 133 L CA 1.384 56.196 54.840 -0.047 0.000 0.749 133 L CB -0.401 41.688 42.059 0.050 0.000 0.890 133 L HN 0.280 nan 8.230 nan 0.000 0.431 134 L N -0.371 120.824 121.223 -0.047 0.000 2.131 134 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 134 L C 2.590 179.419 176.870 -0.068 0.000 1.092 134 L CA 1.047 55.860 54.840 -0.044 0.000 0.759 134 L CB -1.035 40.989 42.059 -0.058 0.000 0.903 134 L HN 0.431 nan 8.230 nan 0.000 0.435 135 G N 0.030 108.763 108.800 -0.113 0.000 2.422 135 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 135 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 135 G C 1.641 176.484 174.900 -0.095 0.000 1.140 135 G CA 0.365 45.405 45.100 -0.100 0.000 0.775 135 G HN 0.326 nan 8.290 nan 0.000 0.545 136 K N -0.748 119.570 120.400 -0.137 0.000 2.365 136 K HA 0.150 4.469 4.320 -0.001 0.000 0.199 136 K C 0.203 176.763 176.600 -0.068 0.000 1.045 136 K CA -0.260 55.954 56.287 -0.122 0.000 0.962 136 K CB 0.017 32.414 32.500 -0.171 0.000 0.759 136 K HN 0.165 nan 8.250 nan 0.000 0.469 137 L N 0.869 122.062 121.223 -0.049 0.000 2.417 137 L HA 0.062 4.401 4.340 -0.001 0.000 0.268 137 L C 0.555 177.419 176.870 -0.010 0.000 1.158 137 L CA 0.266 55.093 54.840 -0.022 0.000 0.819 137 L CB 1.248 43.304 42.059 -0.004 0.000 1.112 137 L HN -0.097 nan 8.230 nan 0.000 0.458 138 S N 2.840 118.537 115.700 -0.006 0.000 2.560 138 S HA 0.130 4.600 4.470 -0.001 0.000 0.284 138 S C -1.531 173.076 174.600 0.012 0.000 1.327 138 S CA -0.925 57.276 58.200 0.001 0.000 1.055 138 S CB 0.619 63.819 63.200 -0.001 0.000 0.868 138 S HN 0.458 nan 8.310 nan 0.000 0.506 139 P HA -0.127 nan 4.420 nan 0.000 0.218 139 P C 1.252 178.565 177.300 0.022 0.000 1.148 139 P CA 0.861 63.978 63.100 0.029 0.000 0.822 139 P CB -0.012 31.703 31.700 0.024 0.000 0.784 140 E N 0.132 120.338 120.200 0.010 0.000 2.482 140 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 140 E C 1.111 177.718 176.600 0.011 0.000 1.047 140 E CA 1.019 57.421 56.400 0.003 0.000 0.869 140 E CB -0.434 29.265 29.700 -0.002 0.000 0.836 140 E HN 0.218 nan 8.360 nan 0.000 0.520 141 K N 0.554 120.964 120.400 0.016 0.000 2.355 141 K HA 0.227 4.546 4.320 -0.001 0.000 0.198 141 K C 1.897 178.513 176.600 0.028 0.000 1.039 141 K CA -0.195 56.102 56.287 0.017 0.000 1.075 141 K CB 0.495 33.000 32.500 0.009 0.000 0.870 141 K HN 0.075 nan 8.250 nan 0.000 0.540 142 R N 0.782 121.310 120.500 0.046 0.000 2.115 142 R HA -0.011 4.328 4.340 -0.001 0.000 0.230 142 R C 2.234 178.581 176.300 0.078 0.000 1.111 142 R CA 1.216 57.364 56.100 0.081 0.000 0.976 142 R CB -0.233 30.151 30.300 0.140 0.000 0.870 142 R HN 0.083 nan 8.270 nan 0.000 0.445 143 A N 1.508 124.362 122.820 0.056 0.000 1.902 143 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 143 A C 1.483 179.069 177.584 0.004 0.000 1.181 143 A CA 1.700 53.763 52.037 0.045 0.000 0.623 143 A CB -0.326 18.752 19.000 0.130 0.000 0.818 143 A HN 0.135 nan 8.150 nan 0.000 0.443 144 D N -0.925 119.480 120.400 0.008 0.000 2.117 144 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 144 D C 1.814 178.102 176.300 -0.021 0.000 0.987 144 D CA 1.723 55.713 54.000 -0.017 0.000 0.829 144 D CB -0.353 40.445 40.800 -0.004 0.000 0.961 144 D HN 0.387 nan 8.370 nan 0.000 0.460 145 M N 0.267 119.865 119.600 -0.004 0.000 2.132 145 M HA -0.054 4.425 4.480 -0.001 0.000 0.263 145 M C 1.814 178.104 176.300 -0.017 0.000 1.065 145 M CA 0.999 56.293 55.300 -0.011 0.000 1.122 145 M CB -0.487 32.115 32.600 0.003 0.000 1.365 145 M HN 0.047 nan 8.290 nan 0.000 0.411 146 L N -0.429 120.802 121.223 0.014 0.000 2.083 146 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 146 L C 1.983 178.831 176.870 -0.037 0.000 1.083 146 L CA 2.075 56.926 54.840 0.019 0.000 0.752 146 L CB -1.201 40.887 42.059 0.048 0.000 0.899 146 L HN 0.383 nan 8.230 nan 0.000 0.433 147 T N -0.431 114.083 114.554 -0.067 0.000 2.720 147 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 147 T C 1.892 176.551 174.700 -0.068 0.000 1.037 147 T CA 1.914 63.952 62.100 -0.103 0.000 1.144 147 T CB -0.154 68.623 68.868 -0.151 0.000 0.864 147 T HN 0.361 nan 8.240 nan 0.000 0.444 148 K N 0.445 120.815 120.400 -0.050 0.000 2.025 148 K HA 0.098 4.417 4.320 -0.001 0.000 0.207 148 K C 2.281 178.858 176.600 -0.039 0.000 1.049 148 K CA 1.053 57.322 56.287 -0.030 0.000 0.933 148 K CB -0.290 32.194 32.500 -0.026 0.000 0.714 148 K HN 0.286 nan 8.250 nan 0.000 0.438 149 I N 1.618 122.141 120.570 -0.079 0.000 2.226 149 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 149 I C 2.244 178.334 176.117 -0.045 0.000 1.100 149 I CA 1.012 62.230 61.300 -0.137 0.000 1.374 149 I CB -0.373 37.448 38.000 -0.299 0.000 1.057 149 I HN 0.224 nan 8.210 nan 0.000 0.413 150 N N 0.897 119.584 118.700 -0.021 0.000 2.061 150 N HA -0.172 4.567 4.740 -0.001 0.000 0.193 150 N C 1.759 177.282 175.510 0.022 0.000 1.030 150 N CA 1.561 54.616 53.050 0.008 0.000 0.856 150 N CB -0.256 38.220 38.487 -0.019 0.000 1.023 150 N HN 0.096 nan 8.380 nan 0.000 0.424 151 V N 0.663 120.583 119.914 0.011 0.000 2.295 151 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 151 V C 2.394 178.527 176.094 0.065 0.000 1.049 151 V CA 1.878 64.192 62.300 0.024 0.000 1.024 151 V CB -1.198 30.639 31.823 0.023 0.000 0.648 151 V HN 0.498 nan 8.190 nan 0.000 0.447 152 A N -0.461 122.409 122.820 0.083 0.000 1.883 152 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 152 A C 2.190 179.933 177.584 0.266 0.000 1.186 152 A CA 1.855 53.984 52.037 0.153 0.000 0.624 152 A CB -0.464 18.589 19.000 0.089 0.000 0.822 152 A HN 0.543 nan 8.150 nan 0.000 0.444 153 E N -0.206 120.137 120.200 0.238 0.000 2.110 153 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 153 E C 2.192 178.894 176.600 0.169 0.000 0.988 153 E CA 1.145 57.709 56.400 0.274 0.000 0.804 153 E CB -0.318 29.517 29.700 0.226 0.000 0.745 153 E HN 0.643 nan 8.360 nan 0.000 0.458 154 Q N 0.252 120.107 119.800 0.091 0.000 2.172 154 Q HA -0.041 4.298 4.340 -0.001 0.000 0.200 154 Q C 2.461 178.485 176.000 0.039 0.000 0.964 154 Q CA 0.602 56.421 55.803 0.027 0.000 0.855 154 Q CB -0.461 28.273 28.738 -0.007 0.000 0.918 154 Q HN 0.178 nan 8.270 nan 0.000 0.444 155 V N 0.447 120.408 119.914 0.079 0.000 2.427 155 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 155 V C 2.060 178.232 176.094 0.130 0.000 1.051 155 V CA 1.550 63.901 62.300 0.085 0.000 1.048 155 V CB -0.764 31.118 31.823 0.098 0.000 0.666 155 V HN 0.224 nan 8.190 nan 0.000 0.456 156 Y N 2.080 122.375 120.300 -0.008 0.000 2.181 156 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 156 Y C 2.485 178.340 175.900 -0.075 0.000 1.146 156 Y CA 1.669 59.695 58.100 -0.124 0.000 1.164 156 Y CB -0.448 37.738 38.460 -0.457 0.000 0.982 156 Y HN 0.313 nan 8.280 nan 0.000 0.515 157 N N 0.306 118.987 118.700 -0.032 0.000 2.069 157 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 157 N C 1.904 177.373 175.510 -0.068 0.000 1.031 157 N CA 1.535 54.562 53.050 -0.038 0.000 0.852 157 N CB -1.009 37.449 38.487 -0.048 0.000 1.018 157 N HN 0.399 nan 8.380 nan 0.000 0.423 158 L N 0.907 122.096 121.223 -0.057 0.000 2.012 158 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 158 L C 1.976 178.772 176.870 -0.123 0.000 1.073 158 L CA 1.966 56.758 54.840 -0.079 0.000 0.748 158 L CB -1.149 40.879 42.059 -0.052 0.000 0.891 158 L HN 0.216 nan 8.230 nan 0.000 0.431 159 G N -1.409 107.351 108.800 -0.067 0.000 2.598 159 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 159 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 159 G C 1.589 176.447 174.900 -0.070 0.000 1.131 159 G CA 0.449 45.542 45.100 -0.011 0.000 0.785 159 G HN 0.428 nan 8.290 nan 0.000 0.539 160 R N 0.363 120.754 120.500 -0.182 0.000 2.334 160 R HA 0.127 4.467 4.340 -0.001 0.000 0.216 160 R C 1.003 177.191 176.300 -0.186 0.000 0.905 160 R CA 0.366 56.337 56.100 -0.215 0.000 1.064 160 R CB 0.111 30.195 30.300 -0.359 0.000 1.046 160 R HN 0.335 nan 8.270 nan 0.000 0.508 161 T N -1.054 113.394 114.554 -0.176 0.000 2.932 161 T HA -0.041 4.308 4.350 -0.001 0.000 0.312 161 T C 1.533 176.127 174.700 -0.176 0.000 1.071 161 T CA 0.027 62.028 62.100 -0.165 0.000 1.128 161 T CB 1.520 70.287 68.868 -0.168 0.000 0.984 161 T HN 0.178 nan 8.240 nan 0.000 0.549 162 S N 2.539 118.149 115.700 -0.151 0.000 2.400 162 S HA -0.144 4.325 4.470 -0.001 0.000 0.232 162 S C 1.875 176.380 174.600 -0.158 0.000 1.025 162 S CA 0.986 59.106 58.200 -0.134 0.000 0.993 162 S CB -0.901 62.232 63.200 -0.111 0.000 0.808 162 S HN 0.725 nan 8.310 nan 0.000 0.478 163 I N 1.331 121.794 120.570 -0.178 0.000 2.142 163 I HA -0.142 4.028 4.170 -0.001 0.000 0.240 163 I C 2.546 178.497 176.117 -0.276 0.000 1.078 163 I CA 1.186 62.370 61.300 -0.193 0.000 1.343 163 I CB -0.552 37.340 38.000 -0.179 0.000 1.046 163 I HN 0.191 nan 8.210 nan 0.000 0.405 164 V N 0.769 120.459 119.914 -0.373 0.000 2.307 164 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 164 V C 2.437 178.068 176.094 -0.771 0.000 1.045 164 V CA 1.774 63.670 62.300 -0.673 0.000 1.024 164 V CB -0.717 30.632 31.823 -0.789 0.000 0.651 164 V HN 0.365 nan 8.190 nan 0.000 0.449 165 K N 0.100 120.246 120.400 -0.424 0.000 2.063 165 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 165 K C 2.400 178.967 176.600 -0.055 0.000 1.048 165 K CA 1.779 57.994 56.287 -0.120 0.000 0.928 165 K CB -0.345 32.138 32.500 -0.029 0.000 0.713 165 K HN 0.399 nan 8.250 nan 0.000 0.442 166 S N 0.956 116.587 115.700 -0.114 0.000 2.368 166 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 166 S C 2.143 176.703 174.600 -0.066 0.000 1.029 166 S CA 1.156 59.314 58.200 -0.070 0.000 0.988 166 S CB -0.178 62.973 63.200 -0.083 0.000 0.838 166 S HN 0.431 nan 8.310 nan 0.000 0.462 167 A N 1.206 123.936 122.820 -0.150 0.000 1.902 167 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 167 A C 1.869 179.455 177.584 0.003 0.000 1.181 167 A CA 1.252 53.210 52.037 -0.131 0.000 0.623 167 A CB -0.819 18.034 19.000 -0.245 0.000 0.818 167 A HN 0.615 nan 8.150 nan 0.000 0.443 168 W N -0.286 120.992 121.300 -0.037 0.000 2.355 168 W HA -0.056 4.603 4.660 -0.001 0.000 0.309 168 W C 2.185 178.688 176.519 -0.026 0.000 1.206 168 W CA 1.369 58.697 57.345 -0.029 0.000 1.284 168 W CB -1.071 28.372 29.460 -0.027 0.000 1.145 168 W HN 0.463 nan 8.180 nan 0.000 0.502 169 E N 0.235 120.552 120.200 0.195 0.000 2.204 169 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 169 E C 2.059 178.698 176.600 0.064 0.000 0.989 169 E CA 1.104 57.568 56.400 0.107 0.000 0.824 169 E CB -0.117 29.626 29.700 0.071 0.000 0.756 169 E HN 0.292 nan 8.360 nan 0.000 0.477 170 R N -1.353 119.177 120.500 0.051 0.000 2.334 170 R HA 0.226 4.565 4.340 -0.001 0.000 0.220 170 R C 0.831 177.152 176.300 0.034 0.000 0.917 170 R CA 0.666 56.783 56.100 0.027 0.000 1.073 170 R CB 0.087 30.389 30.300 0.004 0.000 1.056 170 R HN 0.076 nan 8.270 nan 0.000 0.506 171 G N 1.125 109.964 108.800 0.064 0.000 2.137 171 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.237 171 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.237 171 G C -0.294 174.642 174.900 0.061 0.000 1.002 171 G CA 0.327 45.464 45.100 0.061 0.000 0.702 171 G HN 0.576 nan 8.290 nan 0.000 0.515 172 Q N 0.070 119.914 119.800 0.073 0.000 2.288 172 Q HA 0.482 4.821 4.340 -0.001 0.000 0.254 172 Q C 0.535 176.597 176.000 0.104 0.000 0.932 172 Q CA -0.523 55.309 55.803 0.048 0.000 0.902 172 Q CB 0.474 29.211 28.738 -0.001 0.000 1.203 172 Q HN 0.340 nan 8.270 nan 0.000 0.415 173 K N 4.078 124.513 120.400 0.058 0.000 2.316 173 K HA 0.317 4.636 4.320 -0.001 0.000 0.289 173 K C -1.611 175.027 176.600 0.064 0.000 1.070 173 K CA -0.382 55.949 56.287 0.073 0.000 0.928 173 K CB 0.328 32.843 32.500 0.026 0.000 1.039 173 K HN 0.478 nan 8.250 nan 0.000 0.480 174 L N 3.628 124.962 121.223 0.185 0.000 2.614 174 L HA 0.305 4.645 4.340 -0.001 0.000 0.264 174 L C -1.533 175.564 176.870 0.378 0.000 0.940 174 L CA -0.013 54.944 54.840 0.195 0.000 0.903 174 L CB 1.848 43.966 42.059 0.098 0.000 1.306 174 L HN 0.686 nan 8.230 nan 0.000 0.410 175 S N 5.031 120.897 115.700 0.277 0.000 2.503 175 S HA 0.923 5.393 4.470 -0.001 0.000 0.301 175 S C -0.844 173.867 174.600 0.185 0.000 1.087 175 S CA -0.802 57.566 58.200 0.279 0.000 1.042 175 S CB 1.657 65.104 63.200 0.411 0.000 1.043 175 S HN 0.613 nan 8.310 nan 0.000 0.489 176 L N 3.358 124.552 121.223 -0.049 0.000 2.346 176 L HA 0.641 4.980 4.340 -0.001 0.000 0.274 176 L C -0.359 176.262 176.870 -0.415 0.000 1.007 176 L CA -0.772 54.024 54.840 -0.074 0.000 0.818 176 L CB 1.645 43.750 42.059 0.077 0.000 1.284 176 L HN 0.723 nan 8.230 nan 0.000 0.424 177 H N 1.235 120.260 119.070 -0.075 0.000 2.851 177 H HA 0.534 5.089 4.556 -0.001 0.000 0.372 177 H C -0.618 174.478 175.328 -0.386 0.000 1.158 177 H CA -0.788 55.124 56.048 -0.225 0.000 1.159 177 H CB 2.694 32.160 29.762 -0.493 0.000 1.757 177 H HN 0.756 nan 8.280 nan 0.000 0.546 178 G N 2.066 110.779 108.800 -0.144 0.000 2.730 178 G HA2 0.392 4.351 3.960 -0.001 0.000 0.291 178 G HA3 0.392 4.351 3.960 -0.001 0.000 0.291 178 G C -1.497 173.494 174.900 0.152 0.000 1.456 178 G CA -0.442 44.604 45.100 -0.090 0.000 0.996 178 G HN 0.294 nan 8.290 nan 0.000 0.528 179 W N 1.615 122.925 121.300 0.017 0.000 2.799 179 W HA 0.733 5.392 4.660 -0.001 0.000 0.349 179 W C -0.680 175.869 176.519 0.050 0.000 1.100 179 W CA -1.331 56.041 57.345 0.044 0.000 1.174 179 W CB 1.992 31.485 29.460 0.054 0.000 1.427 179 W HN 0.301 nan 8.180 nan 0.000 0.547 180 V N 2.110 122.214 119.914 0.317 0.000 2.876 180 V HA 0.472 4.591 4.120 -0.001 0.000 0.312 180 V C -1.104 175.151 176.094 0.268 0.000 1.085 180 V CA -1.117 61.303 62.300 0.200 0.000 0.945 180 V CB 1.938 33.806 31.823 0.075 0.000 1.017 180 V HN 0.386 nan 8.190 nan 0.000 0.428 181 Y N 0.045 120.455 120.300 0.183 0.000 2.485 181 Y HA 0.762 5.311 4.550 -0.001 0.000 0.345 181 Y C -0.509 175.482 175.900 0.153 0.000 0.998 181 Y CA -1.359 56.843 58.100 0.169 0.000 1.059 181 Y CB 1.318 39.884 38.460 0.177 0.000 1.234 181 Y HN 0.567 nan 8.280 nan 0.000 0.461 182 D N 2.276 122.818 120.400 0.237 0.000 2.312 182 D HA 0.072 4.711 4.640 -0.001 0.000 0.252 182 D C 1.219 177.679 176.300 0.268 0.000 1.150 182 D CA -0.077 54.015 54.000 0.152 0.000 0.870 182 D CB 2.004 42.892 40.800 0.146 0.000 1.153 182 D HN 0.703 nan 8.370 nan 0.000 0.457 183 V N 2.165 122.183 119.914 0.172 0.000 3.026 183 V HA -0.131 3.988 4.120 -0.001 0.000 0.265 183 V C 1.228 177.434 176.094 0.187 0.000 1.121 183 V CA 1.039 63.486 62.300 0.246 0.000 1.142 183 V CB -0.483 31.441 31.823 0.169 0.000 0.730 183 V HN 0.384 nan 8.190 nan 0.000 0.503 184 N N 1.687 120.479 118.700 0.154 0.000 2.422 184 N HA 0.012 4.751 4.740 -0.001 0.000 0.181 184 N C 0.977 176.570 175.510 0.138 0.000 1.080 184 N CA 1.390 54.513 53.050 0.121 0.000 0.893 184 N CB 0.255 38.798 38.487 0.094 0.000 0.973 184 N HN 0.969 nan 8.380 nan 0.000 0.456 185 D N -3.270 117.245 120.400 0.192 0.000 2.410 185 D HA 0.160 4.800 4.640 -0.001 0.000 0.275 185 D C 1.112 177.522 176.300 0.185 0.000 1.152 185 D CA 0.528 54.669 54.000 0.235 0.000 0.825 185 D CB -0.224 40.785 40.800 0.348 0.000 1.312 185 D HN -0.002 nan 8.370 nan 0.000 0.532 186 G N -0.111 108.799 108.800 0.183 0.000 2.184 186 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.264 186 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.264 186 G C -0.176 174.676 174.900 -0.080 0.000 0.975 186 G CA 0.171 45.264 45.100 -0.011 0.000 0.642 186 G HN 0.305 nan 8.290 nan 0.000 0.536 187 F N 0.965 120.956 119.950 0.068 0.000 2.472 187 F HA 0.516 5.042 4.527 -0.001 0.000 0.364 187 F C 1.313 177.162 175.800 0.081 0.000 1.090 187 F CA -0.547 57.474 58.000 0.034 0.000 1.188 187 F CB 0.726 39.737 39.000 0.018 0.000 1.105 187 F HN -0.027 nan 8.300 nan 0.000 0.536 188 L N 4.638 125.953 121.223 0.154 0.000 2.410 188 L HA 0.287 4.626 4.340 -0.001 0.000 0.273 188 L C -0.394 176.493 176.870 0.029 0.000 1.152 188 L CA -0.331 54.574 54.840 0.109 0.000 0.855 188 L CB 0.460 42.471 42.059 -0.080 0.000 1.129 188 L HN 0.286 nan 8.230 nan 0.000 0.463 189 V N 2.225 122.183 119.914 0.074 0.000 2.487 189 V HA 0.189 4.309 4.120 -0.001 0.000 0.298 189 V C -0.237 175.891 176.094 0.057 0.000 1.028 189 V CA -0.830 61.489 62.300 0.031 0.000 0.860 189 V CB 1.877 33.743 31.823 0.071 0.000 0.991 189 V HN 0.620 nan 8.190 nan 0.000 0.427 190 D N 3.532 123.931 120.400 -0.001 0.000 2.425 190 D HA 0.098 4.737 4.640 -0.001 0.000 0.247 190 D C 0.792 177.201 176.300 0.181 0.000 1.147 190 D CA 0.116 54.223 54.000 0.177 0.000 0.879 190 D CB 1.476 42.350 40.800 0.123 0.000 1.179 190 D HN 0.427 nan 8.370 nan 0.000 0.456 191 Q N 2.460 122.400 119.800 0.234 0.000 2.403 191 Q HA 0.170 4.509 4.340 -0.001 0.000 0.203 191 Q C 1.369 177.434 176.000 0.108 0.000 0.932 191 Q CA 0.696 56.580 55.803 0.136 0.000 0.945 191 Q CB 0.671 29.481 28.738 0.120 0.000 1.045 191 Q HN 0.842 nan 8.270 nan 0.000 0.511 192 G N -0.118 108.769 108.800 0.145 0.000 2.194 192 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.236 192 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.236 192 G C 0.155 175.119 174.900 0.107 0.000 0.987 192 G CA 0.183 45.348 45.100 0.108 0.000 0.635 192 G HN 0.212 nan 8.290 nan 0.000 0.520 193 V N 2.472 122.463 119.914 0.127 0.000 2.408 193 V HA 0.751 4.870 4.120 -0.001 0.000 0.267 193 V C 0.389 176.553 176.094 0.116 0.000 1.047 193 V CA 0.110 62.492 62.300 0.137 0.000 0.937 193 V CB 1.456 33.390 31.823 0.186 0.000 0.999 193 V HN 0.412 nan 8.190 nan 0.000 0.472 194 M N 5.113 124.762 119.600 0.082 0.000 2.238 194 M HA 0.689 5.169 4.480 -0.001 0.000 0.278 194 M C -1.184 175.111 176.300 -0.008 0.000 1.040 194 M CA -0.377 54.926 55.300 0.006 0.000 0.969 194 M CB 1.834 34.475 32.600 0.069 0.000 1.694 194 M HN 0.695 nan 8.290 nan 0.000 0.472 195 A N 2.983 125.784 122.820 -0.032 0.000 2.374 195 A HA 0.749 5.068 4.320 -0.001 0.000 0.305 195 A C 0.339 177.899 177.584 -0.039 0.000 1.053 195 A CA -0.262 51.758 52.037 -0.028 0.000 0.726 195 A CB 0.817 19.886 19.000 0.113 0.000 1.229 195 A HN 0.863 nan 8.150 nan 0.000 0.431 196 T N -1.800 112.617 114.554 -0.228 0.000 3.084 196 T HA 0.495 4.844 4.350 -0.001 0.000 0.270 196 T C 0.307 174.475 174.700 -0.887 0.000 1.008 196 T CA 0.491 62.440 62.100 -0.251 0.000 0.900 196 T CB -0.743 68.056 68.868 -0.113 0.000 1.084 196 T HN 1.870 nan 8.240 nan 0.000 0.538 197 S N -0.382 114.447 115.700 -1.453 0.000 2.611 197 S HA 0.522 4.991 4.470 -0.001 0.000 0.270 197 S C 0.182 174.008 174.600 -1.290 0.000 1.131 197 S CA -0.927 56.297 58.200 -1.627 0.000 0.826 197 S CB 1.841 64.635 63.200 -0.676 0.000 1.095 197 S HN 0.043 nan 8.310 nan 0.000 0.461 198 R N 1.000 121.079 120.500 -0.703 0.000 2.120 198 R HA 0.044 4.383 4.340 -0.001 0.000 0.234 198 R C 1.894 178.125 176.300 -0.116 0.000 1.123 198 R CA 2.289 58.291 56.100 -0.164 0.000 0.975 198 R CB -0.620 29.732 30.300 0.086 0.000 0.866 198 R HN 0.831 nan 8.270 nan 0.000 0.446 199 E N -0.907 119.202 120.200 -0.150 0.000 2.072 199 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 199 E C 1.350 177.909 176.600 -0.070 0.000 0.985 199 E CA 1.750 58.104 56.400 -0.077 0.000 0.801 199 E CB 0.033 29.688 29.700 -0.075 0.000 0.750 199 E HN 0.614 nan 8.360 nan 0.000 0.452 200 T N -0.203 114.266 114.554 -0.142 0.000 2.915 200 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 200 T C 1.909 176.589 174.700 -0.033 0.000 1.071 200 T CA 0.791 62.833 62.100 -0.097 0.000 1.132 200 T CB -0.221 68.560 68.868 -0.145 0.000 0.878 200 T HN 0.081 nan 8.240 nan 0.000 0.479 201 L N 1.095 122.296 121.223 -0.037 0.000 2.027 201 L HA 0.017 4.356 4.340 -0.001 0.000 0.206 201 L C 2.640 179.639 176.870 0.215 0.000 1.074 201 L CA 1.814 56.724 54.840 0.116 0.000 0.745 201 L CB -0.669 41.493 42.059 0.171 0.000 0.898 201 L HN 0.031 nan 8.230 nan 0.000 0.433 202 E N 0.066 120.378 120.200 0.187 0.000 2.038 202 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 202 E C 2.317 179.010 176.600 0.154 0.000 1.000 202 E CA 2.016 58.547 56.400 0.218 0.000 0.803 202 E CB -0.409 29.381 29.700 0.151 0.000 0.750 202 E HN 0.589 nan 8.360 nan 0.000 0.448 203 I N 1.168 121.790 120.570 0.087 0.000 2.127 203 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 203 I C 2.614 178.760 176.117 0.049 0.000 1.075 203 I CA 1.621 62.952 61.300 0.050 0.000 1.334 203 I CB -0.447 37.567 38.000 0.023 0.000 1.040 203 I HN 0.108 nan 8.210 nan 0.000 0.405 204 S N 0.312 116.051 115.700 0.065 0.000 2.368 204 S HA -0.287 4.182 4.470 -0.001 0.000 0.225 204 S C 2.125 176.769 174.600 0.073 0.000 1.030 204 S CA 1.148 59.387 58.200 0.064 0.000 0.999 204 S CB -1.038 62.208 63.200 0.075 0.000 0.844 204 S HN 0.524 nan 8.310 nan 0.000 0.459 205 Y N 2.907 123.198 120.300 -0.014 0.000 2.097 205 Y HA -0.093 4.456 4.550 -0.001 0.000 0.282 205 Y C 2.562 178.395 175.900 -0.113 0.000 1.152 205 Y CA 1.837 59.881 58.100 -0.093 0.000 1.136 205 Y CB -0.521 37.780 38.460 -0.266 0.000 0.975 205 Y HN 0.137 nan 8.280 nan 0.000 0.498 206 R N -0.003 120.408 120.500 -0.149 0.000 2.083 206 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 206 R C 1.943 178.131 176.300 -0.187 0.000 1.137 206 R CA 1.649 57.622 56.100 -0.212 0.000 0.951 206 R CB -0.475 29.799 30.300 -0.043 0.000 0.851 206 R HN 0.392 nan 8.270 nan 0.000 0.434 207 N N 0.592 119.232 118.700 -0.100 0.000 2.120 207 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 207 N C 1.623 177.080 175.510 -0.089 0.000 1.024 207 N CA 1.532 54.540 53.050 -0.069 0.000 0.852 207 N CB -0.416 38.055 38.487 -0.027 0.000 1.003 207 N HN 0.242 nan 8.380 nan 0.000 0.424 208 A N 1.363 124.116 122.820 -0.111 0.000 1.877 208 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 208 A C 2.071 179.567 177.584 -0.146 0.000 1.186 208 A CA 0.983 52.961 52.037 -0.098 0.000 0.620 208 A CB -0.462 18.500 19.000 -0.065 0.000 0.822 208 A HN 0.101 nan 8.150 nan 0.000 0.443 209 I N 0.159 120.571 120.570 -0.263 0.000 2.179 209 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 209 I C 2.986 179.028 176.117 -0.125 0.000 1.088 209 I CA 1.408 62.570 61.300 -0.230 0.000 1.357 209 I CB -1.783 36.015 38.000 -0.337 0.000 1.051 209 I HN 0.358 nan 8.210 nan 0.000 0.409 210 A N 0.801 123.548 122.820 -0.121 0.000 1.892 210 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 210 A C 2.574 180.130 177.584 -0.048 0.000 1.188 210 A CA 2.230 54.227 52.037 -0.066 0.000 0.631 210 A CB -0.775 18.189 19.000 -0.059 0.000 0.822 210 A HN 0.390 nan 8.150 nan 0.000 0.447 211 R N -1.169 119.299 120.500 -0.053 0.000 2.081 211 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 211 R C 1.825 178.103 176.300 -0.036 0.000 1.131 211 R CA 1.385 57.463 56.100 -0.037 0.000 0.960 211 R CB -0.351 29.930 30.300 -0.031 0.000 0.856 211 R HN 0.372 nan 8.270 nan 0.000 0.436 212 L N 0.628 121.822 121.223 -0.050 0.000 2.191 212 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 212 L C 1.948 178.795 176.870 -0.037 0.000 1.103 212 L CA 1.607 56.417 54.840 -0.050 0.000 0.769 212 L CB -0.492 41.519 42.059 -0.080 0.000 0.908 212 L HN 0.128 nan 8.230 nan 0.000 0.438 213 S N -1.085 114.598 115.700 -0.028 0.000 2.562 213 S HA 0.178 4.647 4.470 -0.001 0.000 0.221 213 S C 0.916 175.512 174.600 -0.007 0.000 0.975 213 S CA -0.015 58.181 58.200 -0.006 0.000 0.918 213 S CB -0.132 63.077 63.200 0.015 0.000 0.772 213 S HN 0.222 nan 8.310 nan 0.000 0.531 214 I N 2.875 123.437 120.570 -0.014 0.000 2.291 214 I HA 0.226 4.395 4.170 -0.001 0.000 0.292 214 I C -0.413 175.694 176.117 -0.016 0.000 1.064 214 I CA -0.186 61.106 61.300 -0.012 0.000 1.269 214 I CB 0.575 38.568 38.000 -0.012 0.000 1.418 214 I HN -0.003 nan 8.210 nan 0.000 0.485 215 L N 5.662 126.875 121.223 -0.017 0.000 2.357 215 L HA 0.390 4.729 4.340 -0.001 0.000 0.273 215 L C 0.025 176.885 176.870 -0.017 0.000 1.080 215 L CA -0.908 53.920 54.840 -0.020 0.000 0.803 215 L CB 0.872 42.915 42.059 -0.026 0.000 1.174 215 L HN 0.502 nan 8.230 nan 0.000 0.443 216 D N 0.000 120.390 120.400 -0.016 0.000 6.856 216 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 216 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 216 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683