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 1wmq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNXX XXSTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.812 174.700 0.187 0.000 1.109 2 T CA 0.000 62.203 62.100 0.173 0.000 1.349 2 T CB 0.000 68.906 68.868 0.064 0.000 0.612 3 L N 2.156 123.379 121.223 -0.000 0.000 2.455 3 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 3 L C 0.691 177.509 176.870 -0.087 0.000 1.174 3 L CA -0.549 54.148 54.840 -0.239 0.000 0.869 3 L CB 0.097 41.977 42.059 -0.297 0.000 1.130 3 L HN 0.777 nan 8.230 nan 0.000 0.474 4 H N 3.156 122.146 119.070 -0.134 0.000 2.819 4 H HA 0.014 4.570 4.556 0.000 0.000 0.303 4 H C 0.961 176.266 175.328 -0.039 0.000 1.058 4 H CA 0.166 56.185 56.048 -0.049 0.000 1.471 4 H CB 0.821 30.573 29.762 -0.017 0.000 1.480 4 H HN 0.518 nan 8.280 nan 0.000 0.517 5 K N 3.268 123.562 120.400 -0.178 0.000 2.089 5 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 5 K C 0.719 177.359 176.600 0.067 0.000 1.048 5 K CA 2.138 58.383 56.287 -0.070 0.000 0.926 5 K CB 0.155 32.581 32.500 -0.123 0.000 0.714 5 K HN 0.769 nan 8.250 nan 0.000 0.448 6 E N -0.475 119.877 120.200 0.253 0.000 2.489 6 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 6 E C 0.316 177.086 176.600 0.285 0.000 1.057 6 E CA 0.120 56.683 56.400 0.272 0.000 0.866 6 E CB 0.398 30.280 29.700 0.303 0.000 0.916 6 E HN 0.246 nan 8.360 nan 0.000 0.500 7 R N 0.723 121.407 120.500 0.306 0.000 2.690 7 R HA 0.227 4.567 4.340 -0.000 0.000 0.419 7 R C -0.268 176.181 176.300 0.249 0.000 1.090 7 R CA -0.279 56.045 56.100 0.372 0.000 1.064 7 R CB 0.581 31.041 30.300 0.267 0.000 1.391 7 R HN -0.156 nan 8.270 nan 0.000 0.586 8 R N 1.494 122.043 120.500 0.081 0.000 2.459 8 R HA 0.072 4.412 4.340 -0.000 0.000 0.301 8 R C 1.350 177.592 176.300 -0.096 0.000 1.286 8 R CA -0.019 56.064 56.100 -0.030 0.000 1.046 8 R CB 0.038 30.311 30.300 -0.045 0.000 1.071 8 R HN 0.300 nan 8.270 nan 0.000 0.512 9 I N 1.896 122.412 120.570 -0.090 0.000 2.185 9 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 9 I C 1.931 177.946 176.117 -0.170 0.000 1.088 9 I CA 1.929 63.096 61.300 -0.223 0.000 1.347 9 I CB -0.052 37.959 38.000 0.017 0.000 1.041 9 I HN 0.721 nan 8.210 nan 0.000 0.415 10 G N 0.257 109.008 108.800 -0.081 0.000 2.434 10 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.214 10 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.214 10 G C 1.731 176.605 174.900 -0.043 0.000 1.202 10 G CA 0.852 45.928 45.100 -0.040 0.000 0.788 10 G HN 0.385 nan 8.290 nan 0.000 0.539 11 R N -0.003 120.468 120.500 -0.050 0.000 2.091 11 R HA 0.027 4.367 4.340 -0.000 0.000 0.238 11 R C 2.595 178.851 176.300 -0.075 0.000 1.136 11 R CA 1.228 57.304 56.100 -0.041 0.000 0.959 11 R CB -0.412 29.861 30.300 -0.044 0.000 0.856 11 R HN 0.388 nan 8.270 nan 0.000 0.437 12 L N 0.661 121.798 121.223 -0.144 0.000 2.046 12 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 12 L C 2.719 179.476 176.870 -0.188 0.000 1.077 12 L CA 1.688 56.405 54.840 -0.205 0.000 0.747 12 L CB -0.509 41.320 42.059 -0.384 0.000 0.896 12 L HN 0.413 nan 8.230 nan 0.000 0.432 13 S N -0.963 114.629 115.700 -0.179 0.000 2.383 13 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 13 S C 1.875 176.445 174.600 -0.051 0.000 1.026 13 S CA 1.035 59.162 58.200 -0.121 0.000 0.981 13 S CB -0.619 62.523 63.200 -0.097 0.000 0.818 13 S HN 0.168 nan 8.310 nan 0.000 0.472 14 V N 1.998 121.906 119.914 -0.010 0.000 2.379 14 V HA -0.026 4.094 4.120 -0.000 0.000 0.245 14 V C 2.565 178.680 176.094 0.034 0.000 1.044 14 V CA 1.518 63.865 62.300 0.079 0.000 1.036 14 V CB -0.805 31.141 31.823 0.204 0.000 0.664 14 V HN 0.450 nan 8.190 nan 0.000 0.453 15 L N -0.647 120.566 121.223 -0.015 0.000 2.083 15 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 15 L C 2.447 179.292 176.870 -0.041 0.000 1.083 15 L CA 1.267 56.085 54.840 -0.037 0.000 0.752 15 L CB -0.517 41.511 42.059 -0.052 0.000 0.899 15 L HN 0.359 nan 8.230 nan 0.000 0.433 16 L N -0.355 120.838 121.223 -0.050 0.000 2.056 16 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 16 L C 2.267 179.121 176.870 -0.028 0.000 1.078 16 L CA 1.586 56.397 54.840 -0.047 0.000 0.749 16 L CB -0.491 41.529 42.059 -0.065 0.000 0.901 16 L HN 0.093 nan 8.230 nan 0.000 0.433 17 L N -0.781 120.436 121.223 -0.011 0.000 2.083 17 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 17 L C 2.026 178.906 176.870 0.017 0.000 1.083 17 L CA 1.719 56.570 54.840 0.019 0.000 0.752 17 L CB -0.422 41.669 42.059 0.053 0.000 0.899 17 L HN 0.296 nan 8.230 nan 0.000 0.433 18 L N -1.203 120.004 121.223 -0.027 0.000 2.591 18 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 18 L C 0.906 177.740 176.870 -0.060 0.000 1.133 18 L CA -0.164 54.619 54.840 -0.094 0.000 0.880 18 L CB -0.606 41.359 42.059 -0.157 0.000 1.033 18 L HN 0.301 nan 8.230 nan 0.000 0.450 25 T N 2.344 116.897 114.554 -0.001 0.000 3.044 25 T HA -0.238 4.112 4.350 -0.000 0.000 0.450 25 T C 0.572 175.276 174.700 0.006 0.000 0.774 25 T CA 1.552 63.654 62.100 0.003 0.000 2.290 25 T CB -1.319 67.554 68.868 0.008 0.000 1.648 25 T HN 0.816 nan 8.240 nan 0.000 0.569 26 Q N 0.460 120.259 119.800 -0.002 0.000 2.389 26 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 26 Q C 1.896 177.897 176.000 0.002 0.000 0.944 26 Q CA 0.888 56.689 55.803 -0.004 0.000 0.908 26 Q CB 0.115 28.842 28.738 -0.017 0.000 1.002 26 Q HN 0.599 nan 8.270 nan 0.000 0.493 27 V N 1.179 121.096 119.914 0.005 0.000 2.427 27 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 27 V C 2.691 178.809 176.094 0.040 0.000 1.051 27 V CA 2.266 64.576 62.300 0.018 0.000 1.048 27 V CB -1.216 30.616 31.823 0.014 0.000 0.666 27 V HN 0.710 nan 8.190 nan 0.000 0.456 28 E N 0.170 120.389 120.200 0.033 0.000 2.051 28 E HA -0.331 4.019 4.350 -0.000 0.000 0.192 28 E C 2.119 178.751 176.600 0.053 0.000 0.991 28 E CA 1.714 58.138 56.400 0.039 0.000 0.799 28 E CB -0.661 29.055 29.700 0.028 0.000 0.748 28 E HN 0.785 nan 8.360 nan 0.000 0.449 29 E N -0.191 120.038 120.200 0.048 0.000 2.038 29 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 29 E C 2.325 178.989 176.600 0.107 0.000 1.000 29 E CA 1.243 57.679 56.400 0.061 0.000 0.803 29 E CB -0.239 29.488 29.700 0.045 0.000 0.750 29 E HN 0.534 nan 8.360 nan 0.000 0.448 30 L N 0.711 121.999 121.223 0.108 0.000 2.012 30 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 30 L C 2.543 179.591 176.870 0.295 0.000 1.073 30 L CA 1.717 56.680 54.840 0.205 0.000 0.748 30 L CB -0.491 41.603 42.059 0.060 0.000 0.891 30 L HN 0.229 nan 8.230 nan 0.000 0.431 31 E N -0.314 119.992 120.200 0.176 0.000 2.110 31 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 31 E C 2.319 178.981 176.600 0.103 0.000 0.988 31 E CA 0.765 57.251 56.400 0.144 0.000 0.804 31 E CB -0.088 29.668 29.700 0.094 0.000 0.745 31 E HN 0.424 nan 8.360 nan 0.000 0.458 32 R N 0.863 121.417 120.500 0.090 0.000 2.120 32 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 32 R C 1.011 177.342 176.300 0.051 0.000 1.123 32 R CA 1.392 57.527 56.100 0.059 0.000 0.975 32 R CB -0.134 30.197 30.300 0.052 0.000 0.866 32 R HN 0.170 nan 8.270 nan 0.000 0.446 33 D N -1.261 119.195 120.400 0.094 0.000 2.336 33 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 33 D C 0.912 177.154 176.300 -0.097 0.000 1.061 33 D CA 0.784 54.813 54.000 0.049 0.000 0.875 33 D CB 0.648 41.554 40.800 0.176 0.000 0.904 33 D HN 0.417 nan 8.370 nan 0.000 0.525 34 G N -0.393 108.374 108.800 -0.055 0.000 2.176 34 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 34 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 34 G C -0.143 174.674 174.900 -0.138 0.000 0.986 34 G CA -0.637 44.380 45.100 -0.138 0.000 0.643 34 G HN 0.218 nan 8.290 nan 0.000 0.522 35 W N 0.960 122.271 121.300 0.018 0.000 2.202 35 W HA 0.676 5.336 4.660 -0.000 0.000 0.332 35 W C 0.420 176.957 176.519 0.030 0.000 1.263 35 W CA -0.503 56.858 57.345 0.027 0.000 1.223 35 W CB 0.665 30.140 29.460 0.025 0.000 1.128 35 W HN -0.076 nan 8.180 nan 0.000 0.573 36 K N 1.930 122.518 120.400 0.313 0.000 2.240 36 K HA 0.499 4.819 4.320 -0.000 0.000 0.271 36 K C -0.867 175.848 176.600 0.191 0.000 1.018 36 K CA -0.485 55.918 56.287 0.192 0.000 0.874 36 K CB 1.003 33.590 32.500 0.146 0.000 1.098 36 K HN 0.190 nan 8.250 nan 0.000 0.458 37 V N 1.874 121.870 119.914 0.137 0.000 2.769 37 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 37 V C -0.824 175.317 176.094 0.078 0.000 1.061 37 V CA -0.979 61.379 62.300 0.096 0.000 0.931 37 V CB 2.000 33.862 31.823 0.066 0.000 1.010 37 V HN 0.888 nan 8.190 nan 0.000 0.433 38 C N 5.416 124.762 119.300 0.077 0.000 2.608 38 C HA 0.794 5.254 4.460 -0.000 0.000 0.325 38 C C -1.291 173.740 174.990 0.068 0.000 1.147 38 C CA -0.368 58.704 59.018 0.089 0.000 1.359 38 C CB 0.233 28.057 27.740 0.140 0.000 1.912 38 C HN 0.915 nan 8.230 nan 0.000 0.466 39 L N 5.473 126.688 121.223 -0.014 0.000 2.381 39 L HA 0.903 5.243 4.340 -0.000 0.000 0.268 39 L C 0.512 177.140 176.870 -0.402 0.000 0.997 39 L CA 0.004 54.742 54.840 -0.170 0.000 0.818 39 L CB 2.214 44.194 42.059 -0.131 0.000 1.310 39 L HN 0.977 nan 8.230 nan 0.000 0.416 40 G N 1.685 109.871 108.800 -1.023 0.000 2.663 40 G HA2 0.697 4.657 3.960 -0.000 0.000 0.299 40 G HA3 0.697 4.657 3.960 -0.000 0.000 0.299 40 G C -2.118 172.049 174.900 -1.222 0.000 1.372 40 G CA -0.642 43.691 45.100 -1.278 0.000 0.781 40 G HN 0.525 nan 8.290 nan 0.000 0.491 41 K N -1.504 118.538 120.400 -0.596 0.000 2.543 41 K HA 0.746 5.066 4.320 -0.000 0.000 0.255 41 K C -1.790 174.857 176.600 0.079 0.000 0.934 41 K CA -0.952 55.225 56.287 -0.184 0.000 0.810 41 K CB 2.680 35.101 32.500 -0.132 0.000 1.315 41 K HN 0.929 nan 8.250 nan 0.000 0.433 42 V N 0.479 120.485 119.914 0.154 0.000 3.048 42 V HA 0.873 4.993 4.120 -0.000 0.000 0.303 42 V C -1.370 174.752 176.094 0.048 0.000 1.214 42 V CA -0.116 62.258 62.300 0.122 0.000 0.984 42 V CB 2.205 34.132 31.823 0.172 0.000 1.054 42 V HN 1.013 nan 8.190 nan 0.000 0.430 43 G N 2.381 111.186 108.800 0.009 0.000 2.662 43 G HA2 0.752 4.712 3.960 -0.000 0.000 0.302 43 G HA3 0.752 4.712 3.960 -0.000 0.000 0.302 43 G C -1.075 173.803 174.900 -0.037 0.000 1.389 43 G CA 0.112 45.199 45.100 -0.021 0.000 0.998 43 G HN 1.327 nan 8.290 nan 0.000 0.502 44 S N 0.605 116.271 115.700 -0.057 0.000 2.645 44 S HA 0.406 4.876 4.470 -0.000 0.000 0.268 44 S C -0.094 174.455 174.600 -0.085 0.000 1.110 44 S CA -0.544 57.610 58.200 -0.076 0.000 0.823 44 S CB 1.006 64.141 63.200 -0.109 0.000 1.091 44 S HN 0.501 nan 8.310 nan 0.000 0.466 45 M N 1.474 121.020 119.600 -0.090 0.000 2.346 45 M HA 0.331 4.811 4.480 -0.000 0.000 0.280 45 M C -0.976 175.262 176.300 -0.104 0.000 1.075 45 M CA 0.091 55.342 55.300 -0.080 0.000 0.989 45 M CB 0.357 32.923 32.600 -0.056 0.000 1.447 45 M HN 0.362 nan 8.290 nan 0.000 0.511 46 D N 0.526 120.822 120.400 -0.173 0.000 2.471 46 D HA 0.338 4.978 4.640 -0.000 0.000 0.245 46 D C 0.506 176.612 176.300 -0.322 0.000 1.116 46 D CA -0.038 53.791 54.000 -0.287 0.000 0.853 46 D CB 2.011 42.486 40.800 -0.543 0.000 1.123 46 D HN 0.082 nan 8.370 nan 0.000 0.540 47 A N 2.643 125.350 122.820 -0.189 0.000 1.978 47 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 47 A C 1.717 179.227 177.584 -0.124 0.000 1.170 47 A CA 1.710 53.665 52.037 -0.137 0.000 0.636 47 A CB -0.876 18.075 19.000 -0.082 0.000 0.810 47 A HN 0.771 nan 8.150 nan 0.000 0.448 48 H N -0.796 118.256 119.070 -0.030 0.000 2.456 48 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 48 H C 1.647 176.962 175.328 -0.022 0.000 1.079 48 H CA 1.708 57.746 56.048 -0.015 0.000 1.322 48 H CB -0.308 29.453 29.762 -0.001 0.000 1.388 48 H HN 0.465 nan 8.280 nan 0.000 0.538 49 K N 0.430 120.633 120.400 -0.328 0.000 2.103 49 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 49 K C 2.151 178.699 176.600 -0.086 0.000 1.052 49 K CA 1.085 57.289 56.287 -0.139 0.000 0.945 49 K CB 0.119 32.488 32.500 -0.218 0.000 0.722 49 K HN 0.185 nan 8.250 nan 0.000 0.443 50 V N 1.861 121.701 119.914 -0.122 0.000 2.307 50 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 50 V C 2.166 178.164 176.094 -0.160 0.000 1.045 50 V CA 1.570 63.797 62.300 -0.122 0.000 1.024 50 V CB -0.377 31.370 31.823 -0.127 0.000 0.651 50 V HN 0.252 nan 8.190 nan 0.000 0.449 51 I N 0.623 121.122 120.570 -0.118 0.000 2.163 51 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 51 I C 2.683 178.756 176.117 -0.073 0.000 1.085 51 I CA 1.604 62.840 61.300 -0.107 0.000 1.347 51 I CB -0.631 37.353 38.000 -0.026 0.000 1.044 51 I HN 0.291 nan 8.210 nan 0.000 0.408 52 A N 0.751 123.564 122.820 -0.013 0.000 1.902 52 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 52 A C 2.559 180.129 177.584 -0.024 0.000 1.181 52 A CA 1.833 53.877 52.037 0.011 0.000 0.623 52 A CB -0.839 18.198 19.000 0.061 0.000 0.818 52 A HN 0.434 nan 8.150 nan 0.000 0.443 53 A N 0.006 122.797 122.820 -0.049 0.000 1.902 53 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 53 A C 2.115 179.618 177.584 -0.136 0.000 1.181 53 A CA 1.596 53.621 52.037 -0.020 0.000 0.623 53 A CB -0.629 18.399 19.000 0.047 0.000 0.818 53 A HN 0.505 nan 8.150 nan 0.000 0.443 54 I N -0.742 119.566 120.570 -0.437 0.000 2.226 54 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 54 I C 2.590 178.573 176.117 -0.223 0.000 1.100 54 I CA 1.718 62.630 61.300 -0.647 0.000 1.374 54 I CB -0.292 37.285 38.000 -0.704 0.000 1.057 54 I HN 0.528 nan 8.210 nan 0.000 0.413 55 E N 0.698 120.824 120.200 -0.123 0.000 2.047 55 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 55 E C 2.103 178.707 176.600 0.006 0.000 0.987 55 E CA 1.919 58.300 56.400 -0.033 0.000 0.799 55 E CB 0.059 29.761 29.700 0.004 0.000 0.752 55 E HN 0.393 nan 8.360 nan 0.000 0.449 56 T N 0.897 115.460 114.554 0.015 0.000 2.684 56 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 56 T C 1.907 176.647 174.700 0.066 0.000 1.036 56 T CA 1.484 63.609 62.100 0.042 0.000 1.148 56 T CB -0.355 68.541 68.868 0.047 0.000 0.863 56 T HN 0.327 nan 8.240 nan 0.000 0.436 57 A N 1.256 124.138 122.820 0.103 0.000 1.933 57 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 57 A C 2.619 180.277 177.584 0.123 0.000 1.175 57 A CA 1.878 54.008 52.037 0.155 0.000 0.628 57 A CB -0.816 18.383 19.000 0.332 0.000 0.814 57 A HN 0.435 nan 8.150 nan 0.000 0.444 58 S N -0.386 115.371 115.700 0.095 0.000 2.383 58 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 58 S C 1.936 176.573 174.600 0.062 0.000 1.026 58 S CA 1.555 59.801 58.200 0.077 0.000 0.981 58 S CB -0.165 63.062 63.200 0.045 0.000 0.818 58 S HN 0.633 nan 8.310 nan 0.000 0.472 59 K N 0.767 121.199 120.400 0.052 0.000 2.167 59 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 59 K C 2.123 178.751 176.600 0.046 0.000 1.052 59 K CA 0.712 57.027 56.287 0.046 0.000 0.956 59 K CB -0.043 32.481 32.500 0.041 0.000 0.735 59 K HN 0.101 nan 8.250 nan 0.000 0.451 60 K N 0.840 121.270 120.400 0.051 0.000 2.057 60 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 60 K C 2.040 178.668 176.600 0.047 0.000 1.050 60 K CA 1.618 57.933 56.287 0.047 0.000 0.935 60 K CB 0.067 32.597 32.500 0.050 0.000 0.715 60 K HN 0.101 nan 8.250 nan 0.000 0.439 61 S N -0.938 114.796 115.700 0.057 0.000 2.561 61 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 61 S C 1.351 175.984 174.600 0.055 0.000 0.977 61 S CA 0.482 58.715 58.200 0.056 0.000 0.926 61 S CB 0.086 63.327 63.200 0.068 0.000 0.769 61 S HN 0.428 nan 8.310 nan 0.000 0.533 62 G N 0.393 109.224 108.800 0.052 0.000 2.143 62 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 62 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 62 G C 0.625 175.560 174.900 0.057 0.000 0.991 62 G CA 0.245 45.375 45.100 0.049 0.000 0.689 62 G HN 0.593 nan 8.290 nan 0.000 0.522 63 V N 0.263 120.216 119.914 0.066 0.000 2.515 63 V HA 0.137 4.257 4.120 -0.000 0.000 0.250 63 V C 1.536 177.669 176.094 0.065 0.000 1.058 63 V CA 2.229 64.575 62.300 0.077 0.000 1.064 63 V CB -0.463 31.412 31.823 0.087 0.000 0.675 63 V HN 0.864 nan 8.190 nan 0.000 0.461 64 I N -3.738 116.863 120.570 0.052 0.000 2.969 64 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 64 I C -0.489 175.649 176.117 0.036 0.000 1.149 64 I CA -1.043 60.281 61.300 0.040 0.000 1.008 64 I CB 1.815 39.833 38.000 0.031 0.000 1.232 64 I HN -0.157 nan 8.210 nan 0.000 0.435 65 Q N 2.010 121.828 119.800 0.031 0.000 2.330 65 Q HA 0.159 4.499 4.340 -0.000 0.000 0.279 65 Q C 0.636 176.657 176.000 0.035 0.000 1.024 65 Q CA -0.016 55.806 55.803 0.031 0.000 0.900 65 Q CB 1.187 29.941 28.738 0.027 0.000 1.221 65 Q HN 0.782 nan 8.270 nan 0.000 0.396 66 S N 1.410 117.131 115.700 0.034 0.000 2.446 66 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 66 S C 0.209 174.833 174.600 0.039 0.000 1.016 66 S CA 0.632 58.853 58.200 0.036 0.000 0.943 66 S CB 0.278 63.497 63.200 0.031 0.000 0.786 66 S HN 0.480 nan 8.310 nan 0.000 0.508 67 E N 0.880 121.102 120.200 0.036 0.000 2.283 67 E HA 0.549 4.899 4.350 -0.000 0.000 0.271 67 E C 0.686 177.316 176.600 0.050 0.000 1.031 67 E CA -0.072 56.350 56.400 0.037 0.000 0.868 67 E CB 0.880 30.596 29.700 0.028 0.000 1.094 67 E HN 0.270 nan 8.360 nan 0.000 0.401 68 G N 0.556 109.391 108.800 0.059 0.000 2.829 68 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.628 68 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.628 68 G C -0.344 174.650 174.900 0.157 0.000 1.412 68 G CA 0.172 45.323 45.100 0.086 0.000 0.864 68 G HN 0.547 nan 8.290 nan 0.000 0.544 69 Y N 0.592 120.893 120.300 0.002 0.000 2.539 69 Y HA 0.240 4.790 4.550 0.000 0.000 0.284 69 Y C 2.844 178.767 175.900 0.039 0.000 1.134 69 Y CA 1.588 59.696 58.100 0.013 0.000 1.251 69 Y CB -0.413 38.043 38.460 -0.008 0.000 1.260 69 Y HN 0.788 nan 8.280 nan 0.000 0.528 70 R N 0.945 121.436 120.500 -0.015 0.000 2.206 70 R HA -0.293 4.047 4.340 -0.000 0.000 0.240 70 R C 1.884 178.116 176.300 -0.113 0.000 1.117 70 R CA 2.962 58.997 56.100 -0.108 0.000 0.915 70 R CB -0.407 29.870 30.300 -0.038 0.000 0.888 70 R HN 0.492 nan 8.270 nan 0.000 0.432 71 E N -0.511 119.657 120.200 -0.053 0.000 2.150 71 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 71 E C 2.097 178.672 176.600 -0.042 0.000 0.985 71 E CA 1.248 57.621 56.400 -0.044 0.000 0.814 71 E CB 0.029 29.723 29.700 -0.011 0.000 0.752 71 E HN 0.369 nan 8.360 nan 0.000 0.466 72 S N 0.064 115.746 115.700 -0.030 0.000 2.383 72 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 72 S C 1.784 176.349 174.600 -0.059 0.000 1.026 72 S CA 0.646 58.847 58.200 0.002 0.000 0.981 72 S CB -0.274 62.986 63.200 0.099 0.000 0.818 72 S HN 0.403 nan 8.310 nan 0.000 0.472 73 H N 1.433 120.274 119.070 -0.382 0.000 2.353 73 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 73 H C 2.257 177.540 175.328 -0.075 0.000 1.090 73 H CA 1.505 57.311 56.048 -0.403 0.000 1.327 73 H CB -0.247 29.040 29.762 -0.792 0.000 1.383 73 H HN 0.396 nan 8.280 nan 0.000 0.508 74 A N 1.240 123.997 122.820 -0.105 0.000 1.902 74 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 74 A C 2.508 180.035 177.584 -0.095 0.000 1.181 74 A CA 1.432 53.379 52.037 -0.150 0.000 0.623 74 A CB -0.828 18.058 19.000 -0.190 0.000 0.818 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 L N -1.743 119.445 121.223 -0.058 0.000 2.056 75 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 75 L C 2.272 179.110 176.870 -0.053 0.000 1.078 75 L CA 2.231 57.047 54.840 -0.040 0.000 0.749 75 L CB -0.901 41.147 42.059 -0.017 0.000 0.901 75 L HN 0.511 nan 8.230 nan 0.000 0.433 76 Y N -0.421 119.775 120.300 -0.174 0.000 2.128 76 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 76 Y C 2.735 178.462 175.900 -0.288 0.000 1.154 76 Y CA 2.299 60.257 58.100 -0.236 0.000 1.149 76 Y CB -0.376 37.905 38.460 -0.299 0.000 0.976 76 Y HN 0.357 nan 8.280 nan 0.000 0.505 77 H N -0.851 118.116 119.070 -0.171 0.000 2.423 77 H HA -0.018 4.538 4.556 0.000 0.000 0.297 77 H C 2.268 177.494 175.328 -0.169 0.000 1.075 77 H CA 1.079 57.007 56.048 -0.200 0.000 1.342 77 H CB -0.367 29.277 29.762 -0.197 0.000 1.395 77 H HN 0.509 nan 8.280 nan 0.000 0.530 78 A N 0.395 123.187 122.820 -0.046 0.000 1.930 78 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 78 A C 2.568 180.096 177.584 -0.094 0.000 1.175 78 A CA 1.751 53.767 52.037 -0.035 0.000 0.627 78 A CB -0.674 18.315 19.000 -0.020 0.000 0.815 78 A HN 0.319 nan 8.150 nan 0.000 0.443 79 T N 0.147 114.591 114.554 -0.184 0.000 2.777 79 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 79 T C 1.986 176.529 174.700 -0.262 0.000 1.040 79 T CA 1.529 63.487 62.100 -0.237 0.000 1.141 79 T CB -0.247 68.441 68.868 -0.300 0.000 0.868 79 T HN 0.275 nan 8.240 nan 0.000 0.444 80 M N 1.373 120.762 119.600 -0.353 0.000 2.080 80 M HA -0.062 4.418 4.480 -0.000 0.000 0.260 80 M C 2.231 178.502 176.300 -0.048 0.000 1.068 80 M CA 1.536 56.665 55.300 -0.285 0.000 1.109 80 M CB -1.079 31.340 32.600 -0.300 0.000 1.342 80 M HN 0.385 nan 8.290 nan 0.000 0.405 81 E N 0.139 120.359 120.200 0.033 0.000 2.077 81 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 81 E C 2.068 178.722 176.600 0.090 0.000 0.989 81 E CA 1.292 57.777 56.400 0.141 0.000 0.800 81 E CB -0.145 29.605 29.700 0.084 0.000 0.746 81 E HN 0.507 nan 8.360 nan 0.000 0.452 82 A N 1.326 124.142 122.820 -0.006 0.000 1.933 82 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 82 A C 2.184 179.741 177.584 -0.045 0.000 1.175 82 A CA 0.873 52.886 52.037 -0.039 0.000 0.628 82 A CB -0.565 18.380 19.000 -0.091 0.000 0.814 82 A HN 0.136 nan 8.150 nan 0.000 0.444 83 L N -1.514 119.656 121.223 -0.088 0.000 2.265 83 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 83 L C 2.377 179.181 176.870 -0.110 0.000 1.117 83 L CA 1.217 55.981 54.840 -0.126 0.000 0.782 83 L CB -0.550 41.389 42.059 -0.201 0.000 0.914 83 L HN 0.505 nan 8.230 nan 0.000 0.441 84 H N -0.865 118.183 119.070 -0.036 0.000 2.387 84 H HA -0.104 4.452 4.556 0.000 0.000 0.299 84 H C 2.236 177.573 175.328 0.014 0.000 1.090 84 H CA 1.430 57.474 56.048 -0.007 0.000 1.332 84 H CB -0.106 29.658 29.762 0.003 0.000 1.386 84 H HN 0.312 nan 8.280 nan 0.000 0.516 85 G N -0.493 108.389 108.800 0.137 0.000 2.422 85 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 85 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 85 G C 1.705 176.667 174.900 0.103 0.000 1.140 85 G CA 0.927 46.101 45.100 0.124 0.000 0.775 85 G HN 0.260 nan 8.290 nan 0.000 0.545 86 V N 1.422 121.365 119.914 0.049 0.000 2.407 86 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 86 V C 3.202 179.310 176.094 0.024 0.000 1.041 86 V CA 2.351 64.671 62.300 0.032 0.000 1.040 86 V CB -0.433 31.377 31.823 -0.022 0.000 0.671 86 V HN 0.618 nan 8.190 nan 0.000 0.455 87 T N -2.891 111.661 114.554 -0.003 0.000 3.051 87 T HA 0.031 4.381 4.350 -0.000 0.000 0.255 87 T C 1.013 175.728 174.700 0.026 0.000 1.085 87 T CA -0.013 62.080 62.100 -0.011 0.000 1.109 87 T CB -0.175 68.656 68.868 -0.063 0.000 0.921 87 T HN 0.373 nan 8.240 nan 0.000 0.488 88 R N 1.150 121.685 120.500 0.059 0.000 3.188 88 R HA -0.129 4.211 4.340 -0.000 0.000 0.247 88 R C 1.101 177.446 176.300 0.076 0.000 0.918 88 R CA 0.345 56.496 56.100 0.084 0.000 0.629 88 R CB -1.837 28.513 30.300 0.083 0.000 1.087 88 R HN 0.839 nan 8.270 nan 0.000 0.462 89 G N -1.175 107.678 108.800 0.088 0.000 2.909 89 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.198 89 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.198 89 G C -0.751 174.178 174.900 0.049 0.000 1.124 89 G CA -0.193 44.952 45.100 0.075 0.000 0.796 89 G HN 0.224 nan 8.290 nan 0.000 0.489 90 E N 0.477 120.687 120.200 0.017 0.000 2.216 90 E HA 0.483 4.833 4.350 -0.000 0.000 0.260 90 E C -0.392 176.184 176.600 -0.040 0.000 0.880 90 E CA -0.691 55.706 56.400 -0.004 0.000 0.765 90 E CB 1.501 31.203 29.700 0.002 0.000 1.174 90 E HN 0.393 nan 8.360 nan 0.000 0.417 91 M N 4.534 124.090 119.600 -0.073 0.000 3.709 91 M HA 0.203 4.683 4.480 -0.000 0.000 0.197 91 M C -1.268 174.990 176.300 -0.071 0.000 1.511 91 M CA 0.245 55.476 55.300 -0.114 0.000 1.688 91 M CB -0.462 32.032 32.600 -0.176 0.000 1.109 91 M HN 0.333 nan 8.290 nan 0.000 0.561 92 L N 0.772 121.964 121.223 -0.051 0.000 2.401 92 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 92 L C -0.247 176.598 176.870 -0.042 0.000 0.991 92 L CA -0.704 54.114 54.840 -0.037 0.000 0.818 92 L CB 2.216 44.263 42.059 -0.021 0.000 1.321 92 L HN 0.431 nan 8.230 nan 0.000 0.413 93 L N 0.822 122.018 121.223 -0.044 0.000 3.405 93 L HA 0.352 4.692 4.340 -0.000 0.000 0.176 93 L C 2.153 178.999 176.870 -0.041 0.000 1.340 93 L CA 0.752 55.562 54.840 -0.051 0.000 0.975 93 L CB -0.623 41.395 42.059 -0.068 0.000 1.509 93 L HN 0.820 nan 8.230 nan 0.000 0.646 94 G N 0.424 109.199 108.800 -0.041 0.000 2.469 94 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 94 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 94 G C 1.689 176.578 174.900 -0.019 0.000 1.136 94 G CA 1.321 46.403 45.100 -0.030 0.000 0.759 94 G HN 0.488 nan 8.290 nan 0.000 0.562 95 S N -0.030 115.662 115.700 -0.013 0.000 2.469 95 S HA 0.115 4.585 4.470 -0.000 0.000 0.238 95 S C 1.700 176.295 174.600 -0.008 0.000 0.998 95 S CA 0.590 58.786 58.200 -0.006 0.000 0.957 95 S CB -0.137 63.063 63.200 -0.001 0.000 0.764 95 S HN 0.261 nan 8.310 nan 0.000 0.514 96 L N 1.081 122.297 121.223 -0.013 0.000 2.965 96 L HA 0.423 4.763 4.340 -0.000 0.000 0.254 96 L C 0.105 176.966 176.870 -0.016 0.000 1.220 96 L CA -0.426 54.407 54.840 -0.012 0.000 1.023 96 L CB 0.082 42.134 42.059 -0.012 0.000 1.355 96 L HN 0.210 nan 8.230 nan 0.000 0.545 97 L N 1.795 123.008 121.223 -0.018 0.000 3.660 97 L HA -0.249 4.091 4.340 -0.000 0.000 0.440 97 L C 0.332 177.185 176.870 -0.030 0.000 1.262 97 L CA 1.169 55.997 54.840 -0.020 0.000 0.837 97 L CB -1.010 41.040 42.059 -0.015 0.000 1.689 97 L HN 0.656 nan 8.230 nan 0.000 0.890 98 R N -1.646 118.831 120.500 -0.037 0.000 2.774 98 R HA 0.875 5.215 4.340 -0.000 0.000 0.272 98 R C -0.583 175.683 176.300 -0.057 0.000 1.000 98 R CA -0.340 55.729 56.100 -0.052 0.000 0.906 98 R CB 2.009 32.274 30.300 -0.058 0.000 1.227 98 R HN 0.130 nan 8.270 nan 0.000 0.468 99 T N 0.266 114.779 114.554 -0.067 0.000 2.906 99 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 99 T C -1.556 173.096 174.700 -0.080 0.000 1.075 99 T CA -0.664 61.396 62.100 -0.068 0.000 1.005 99 T CB 1.956 70.789 68.868 -0.059 0.000 1.136 99 T HN 0.378 nan 8.240 nan 0.000 0.498 100 V N 2.010 121.878 119.914 -0.076 0.000 2.735 100 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 100 V C 0.115 176.167 176.094 -0.070 0.000 1.061 100 V CA -0.234 62.018 62.300 -0.080 0.000 0.913 100 V CB 1.972 33.749 31.823 -0.077 0.000 1.005 100 V HN 1.130 nan 8.190 nan 0.000 0.428 101 G N 6.053 114.806 108.800 -0.079 0.000 2.660 101 G HA2 0.670 4.630 3.960 -0.000 0.000 0.305 101 G HA3 0.670 4.630 3.960 -0.000 0.000 0.305 101 G C -1.344 173.507 174.900 -0.082 0.000 1.329 101 G CA -0.350 44.709 45.100 -0.068 0.000 1.000 101 G HN 0.617 nan 8.290 nan 0.000 0.514 102 L N 1.287 122.487 121.223 -0.038 0.000 2.323 102 L HA 0.702 5.042 4.340 -0.000 0.000 0.265 102 L C 0.152 177.037 176.870 0.026 0.000 1.012 102 L CA -1.160 53.669 54.840 -0.018 0.000 0.820 102 L CB 2.811 44.887 42.059 0.028 0.000 1.334 102 L HN 0.387 nan 8.230 nan 0.000 0.427 103 R N 0.989 121.507 120.500 0.030 0.000 2.670 103 R HA 0.724 5.064 4.340 -0.000 0.000 0.289 103 R C -1.580 174.771 176.300 0.086 0.000 0.965 103 R CA -0.479 55.616 56.100 -0.009 0.000 0.899 103 R CB 1.888 32.209 30.300 0.035 0.000 1.173 103 R HN 0.493 nan 8.270 nan 0.000 0.456 104 F N 0.293 120.239 119.950 -0.006 0.000 2.626 104 F HA 0.885 5.412 4.527 -0.000 0.000 0.311 104 F C -1.575 174.212 175.800 -0.021 0.000 1.088 104 F CA -1.269 56.715 58.000 -0.027 0.000 0.949 104 F CB 1.654 40.628 39.000 -0.043 0.000 1.322 104 F HN 0.521 nan 8.300 nan 0.000 0.461 105 A N 1.558 124.538 122.820 0.266 0.000 2.449 105 A HA 0.814 5.134 4.320 -0.000 0.000 0.302 105 A C -2.012 175.670 177.584 0.163 0.000 1.048 105 A CA -0.870 51.261 52.037 0.156 0.000 0.708 105 A CB 1.763 20.784 19.000 0.035 0.000 1.274 105 A HN 0.937 nan 8.150 nan 0.000 0.410 106 V N 2.612 122.615 119.914 0.148 0.000 2.483 106 V HA 0.566 4.686 4.120 -0.000 0.000 0.297 106 V C -1.012 175.129 176.094 0.078 0.000 1.027 106 V CA -0.438 61.922 62.300 0.101 0.000 0.855 106 V CB 1.313 33.202 31.823 0.109 0.000 0.995 106 V HN 0.826 nan 8.190 nan 0.000 0.424 107 L N 5.364 126.623 121.223 0.060 0.000 2.365 107 L HA 0.726 5.066 4.340 -0.000 0.000 0.273 107 L C -0.418 176.566 176.870 0.189 0.000 1.000 107 L CA -0.304 54.577 54.840 0.068 0.000 0.819 107 L CB 1.654 43.649 42.059 -0.107 0.000 1.284 107 L HN 0.720 nan 8.230 nan 0.000 0.418 108 R N 3.483 124.172 120.500 0.314 0.000 2.561 108 R HA 0.828 5.168 4.340 -0.000 0.000 0.297 108 R C -0.899 175.695 176.300 0.491 0.000 0.969 108 R CA -0.070 56.241 56.100 0.351 0.000 0.879 108 R CB 1.729 32.154 30.300 0.209 0.000 1.178 108 R HN 0.917 nan 8.270 nan 0.000 0.445 109 G N 1.944 111.007 108.800 0.439 0.000 2.315 109 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.294 109 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.294 109 G C -1.949 173.032 174.900 0.134 0.000 1.300 109 G CA -0.856 44.286 45.100 0.069 0.000 0.843 109 G HN 0.486 nan 8.290 nan 0.000 0.527 110 N N 1.221 119.844 118.700 -0.127 0.000 2.439 110 N HA 0.465 5.205 4.740 -0.000 0.000 0.249 110 N C -1.451 174.056 175.510 -0.005 0.000 1.003 110 N CA -2.156 50.944 53.050 0.083 0.000 0.942 110 N CB 2.082 40.605 38.487 0.060 0.000 1.115 110 N HN 0.207 nan 8.380 nan 0.000 0.505 111 P HA 0.077 nan 4.420 nan 0.000 0.255 111 P C -0.556 176.570 177.300 -0.290 0.000 1.248 111 P CA 0.257 63.324 63.100 -0.056 0.000 0.807 111 P CB 0.198 31.794 31.700 -0.174 0.000 1.150 112 Y N 0.327 120.598 120.300 -0.047 0.000 2.432 112 Y HA 0.246 4.796 4.550 -0.000 0.000 0.322 112 Y C 2.089 178.020 175.900 0.052 0.000 1.246 112 Y CA -0.512 57.575 58.100 -0.022 0.000 1.268 112 Y CB 0.739 39.153 38.460 -0.076 0.000 1.276 112 Y HN -0.231 nan 8.280 nan 0.000 0.499 113 E N -0.056 120.297 120.200 0.254 0.000 2.152 113 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 113 E C 0.284 176.972 176.600 0.148 0.000 0.983 113 E CA 0.741 57.280 56.400 0.232 0.000 0.818 113 E CB 0.129 29.939 29.700 0.184 0.000 0.758 113 E HN 0.314 nan 8.360 nan 0.000 0.467 114 S N 0.920 116.705 115.700 0.142 0.000 2.489 114 S HA -0.007 4.463 4.470 -0.000 0.000 0.277 114 S C 0.847 175.498 174.600 0.085 0.000 1.230 114 S CA -0.399 57.853 58.200 0.086 0.000 1.053 114 S CB 1.066 64.299 63.200 0.055 0.000 0.955 114 S HN 0.107 nan 8.310 nan 0.000 0.488 115 E N 3.722 123.954 120.200 0.053 0.000 2.338 115 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 115 E C 1.671 178.303 176.600 0.053 0.000 1.007 115 E CA 0.728 57.154 56.400 0.043 0.000 0.849 115 E CB -0.064 29.645 29.700 0.016 0.000 0.774 115 E HN 0.821 nan 8.360 nan 0.000 0.506 116 A N 0.849 123.697 122.820 0.046 0.000 2.168 116 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 116 A C 1.678 179.296 177.584 0.057 0.000 1.152 116 A CA 0.539 52.598 52.037 0.037 0.000 0.716 116 A CB -0.066 18.945 19.000 0.018 0.000 0.794 116 A HN 0.072 nan 8.150 nan 0.000 0.465 117 E N -0.230 120.024 120.200 0.090 0.000 2.418 117 E HA 0.160 4.510 4.350 -0.000 0.000 0.197 117 E C 1.410 178.202 176.600 0.320 0.000 1.026 117 E CA 0.629 57.127 56.400 0.163 0.000 0.862 117 E CB -0.600 29.137 29.700 0.061 0.000 0.799 117 E HN 0.675 nan 8.360 nan 0.000 0.518 118 G N 1.691 110.619 108.800 0.213 0.000 2.641 118 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 118 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 118 G C -0.545 174.538 174.900 0.304 0.000 1.315 118 G CA -0.077 45.131 45.100 0.180 0.000 0.907 118 G HN 0.175 nan 8.290 nan 0.000 0.572 119 D N -0.377 120.137 120.400 0.190 0.000 2.304 119 D HA 0.608 5.248 4.640 -0.000 0.000 0.247 119 D C -0.126 176.311 176.300 0.228 0.000 1.089 119 D CA 0.358 54.501 54.000 0.239 0.000 0.910 119 D CB 0.724 41.594 40.800 0.117 0.000 1.199 119 D HN 0.423 nan 8.370 nan 0.000 0.426 120 W N 0.874 122.280 121.300 0.178 0.000 2.975 120 W HA 0.609 5.269 4.660 -0.000 0.000 0.342 120 W C -0.495 176.127 176.519 0.171 0.000 1.168 120 W CA -0.810 56.653 57.345 0.196 0.000 1.141 120 W CB 1.136 30.753 29.460 0.262 0.000 1.445 120 W HN 0.103 nan 8.180 nan 0.000 0.560 121 I N 1.739 122.503 120.570 0.324 0.000 2.647 121 I HA 0.794 4.964 4.170 -0.000 0.000 0.295 121 I C -1.080 175.150 176.117 0.188 0.000 1.078 121 I CA -0.829 60.599 61.300 0.213 0.000 1.048 121 I CB 1.455 39.515 38.000 0.100 0.000 1.239 121 I HN 0.474 nan 8.210 nan 0.000 0.421 122 A N 6.757 129.658 122.820 0.134 0.000 2.356 122 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 122 A C -1.594 176.011 177.584 0.035 0.000 1.075 122 A CA -0.490 51.595 52.037 0.080 0.000 0.746 122 A CB 1.651 20.682 19.000 0.051 0.000 1.221 122 A HN 0.431 nan 8.150 nan 0.000 0.443 123 V N 2.303 122.222 119.914 0.007 0.000 2.409 123 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 123 V C -0.016 176.047 176.094 -0.053 0.000 1.020 123 V CA -0.285 62.001 62.300 -0.023 0.000 0.848 123 V CB 1.504 33.289 31.823 -0.064 0.000 0.990 123 V HN 0.892 nan 8.190 nan 0.000 0.430 124 S N 6.056 121.727 115.700 -0.047 0.000 2.513 124 S HA 0.821 5.291 4.470 -0.000 0.000 0.299 124 S C -0.723 173.813 174.600 -0.108 0.000 1.087 124 S CA -0.604 57.514 58.200 -0.136 0.000 1.012 124 S CB 1.548 64.671 63.200 -0.130 0.000 1.044 124 S HN 0.518 nan 8.310 nan 0.000 0.485 125 L N 3.150 124.225 121.223 -0.246 0.000 2.408 125 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 125 L C -1.436 175.349 176.870 -0.142 0.000 0.986 125 L CA -0.899 53.869 54.840 -0.120 0.000 0.820 125 L CB 1.599 43.597 42.059 -0.101 0.000 1.303 125 L HN 0.720 nan 8.230 nan 0.000 0.411 126 Y N 1.705 121.962 120.300 -0.072 0.000 2.479 126 Y HA 0.799 5.349 4.550 -0.000 0.000 0.338 126 Y C -0.282 175.662 175.900 0.074 0.000 1.055 126 Y CA -0.219 57.920 58.100 0.064 0.000 1.023 126 Y CB 2.201 40.767 38.460 0.177 0.000 1.287 126 Y HN 0.695 nan 8.280 nan 0.000 0.447 127 G N 2.023 110.299 108.800 -0.873 0.000 2.498 127 G HA2 0.448 4.408 3.960 -0.000 0.000 0.181 127 G HA3 0.448 4.408 3.960 -0.000 0.000 0.181 127 G C -1.235 173.387 174.900 -0.464 0.000 1.169 127 G CA -0.206 44.480 45.100 -0.689 0.000 0.992 127 G HN 1.022 nan 8.290 nan 0.000 0.490 128 T N -1.681 112.726 114.554 -0.244 0.000 2.907 128 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 128 T C -0.821 173.796 174.700 -0.138 0.000 1.043 128 T CA -0.592 61.416 62.100 -0.154 0.000 1.003 128 T CB 2.237 71.033 68.868 -0.120 0.000 1.084 128 T HN 1.154 nan 8.240 nan 0.000 0.483 129 I N 0.517 120.981 120.570 -0.175 0.000 2.686 129 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 129 I C -0.186 175.769 176.117 -0.271 0.000 1.114 129 I CA -0.245 60.940 61.300 -0.192 0.000 1.038 129 I CB 1.626 39.525 38.000 -0.169 0.000 1.238 129 I HN 1.167 nan 8.210 nan 0.000 0.420 130 G N 4.137 112.826 108.800 -0.186 0.000 2.427 130 G HA2 0.600 4.560 3.960 -0.000 0.000 0.306 130 G HA3 0.600 4.560 3.960 -0.000 0.000 0.306 130 G C -1.606 173.235 174.900 -0.099 0.000 1.280 130 G CA -0.161 44.839 45.100 -0.167 0.000 0.837 130 G HN 0.863 nan 8.290 nan 0.000 0.482 131 A N -0.245 122.532 122.820 -0.071 0.000 2.366 131 A HA 0.676 4.996 4.320 -0.000 0.000 0.249 131 A C -2.073 175.485 177.584 -0.044 0.000 1.084 131 A CA -0.971 51.038 52.037 -0.047 0.000 0.794 131 A CB 0.029 19.010 19.000 -0.031 0.000 1.034 131 A HN 0.308 nan 8.150 nan 0.000 0.491 132 P HA 0.310 nan 4.420 nan 0.000 0.231 132 P C -1.087 176.198 177.300 -0.026 0.000 1.756 132 P CA 0.807 63.888 63.100 -0.032 0.000 0.990 132 P CB -0.570 31.114 31.700 -0.027 0.000 1.973 133 I N 0.125 120.679 120.570 -0.027 0.000 2.649 133 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 133 I C 0.018 176.121 176.117 -0.023 0.000 1.222 133 I CA -1.421 59.866 61.300 -0.021 0.000 1.046 133 I CB 2.497 40.487 38.000 -0.016 0.000 1.272 133 I HN -0.212 nan 8.210 nan 0.000 0.425 134 K N 4.165 124.554 120.400 -0.019 0.000 2.472 134 K HA 0.403 4.723 4.320 -0.000 0.000 0.280 134 K C 0.905 177.496 176.600 -0.015 0.000 1.028 134 K CA 1.630 57.906 56.287 -0.019 0.000 1.045 134 K CB 0.228 32.720 32.500 -0.015 0.000 0.902 134 K HN 0.838 nan 8.250 nan 0.000 0.478 135 G N 3.464 112.255 108.800 -0.016 0.000 2.345 135 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 135 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 135 G C 0.037 174.933 174.900 -0.007 0.000 1.058 135 G CA 0.052 45.147 45.100 -0.008 0.000 0.632 135 G HN 0.516 nan 8.290 nan 0.000 0.508 136 L N 2.832 124.047 121.223 -0.014 0.000 2.391 136 L HA 0.473 4.813 4.340 -0.000 0.000 0.249 136 L C 0.644 177.492 176.870 -0.037 0.000 1.308 136 L CA 0.293 55.124 54.840 -0.014 0.000 1.209 136 L CB -0.571 41.479 42.059 -0.015 0.000 1.401 136 L HN 0.658 nan 8.230 nan 0.000 0.416 137 E N 0.501 120.682 120.200 -0.032 0.000 2.437 137 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 137 E C -1.423 175.172 176.600 -0.008 0.000 1.044 137 E CA -0.975 55.373 56.400 -0.087 0.000 0.826 137 E CB 1.808 31.456 29.700 -0.087 0.000 1.358 137 E HN 0.349 nan 8.360 nan 0.000 0.459 138 H N -1.549 117.517 119.070 -0.008 0.000 2.977 138 H HA 0.502 5.058 4.556 0.000 0.000 0.350 138 H C -1.000 174.326 175.328 -0.003 0.000 1.238 138 H CA -1.031 55.019 56.048 0.002 0.000 1.124 138 H CB 0.732 30.501 29.762 0.012 0.000 1.866 138 H HN 0.506 nan 8.280 nan 0.000 0.550 139 E N -0.081 120.287 120.200 0.280 0.000 2.408 139 E HA 0.359 4.709 4.350 -0.000 0.000 0.259 139 E C -0.459 176.303 176.600 0.270 0.000 1.110 139 E CA 0.098 56.612 56.400 0.189 0.000 0.929 139 E CB 0.801 30.646 29.700 0.243 0.000 0.971 139 E HN 0.572 nan 8.360 nan 0.000 0.438 140 T N 1.267 115.918 114.554 0.160 0.000 2.900 140 T HA 0.567 4.917 4.350 -0.000 0.000 0.303 140 T C -1.979 172.913 174.700 0.321 0.000 1.142 140 T CA -0.585 61.638 62.100 0.205 0.000 1.007 140 T CB 0.568 69.488 68.868 0.088 0.000 1.156 140 T HN 0.342 nan 8.240 nan 0.000 0.490 141 F N 1.200 121.227 119.950 0.128 0.000 2.613 141 F HA 0.765 5.292 4.527 -0.000 0.000 0.310 141 F C -0.294 175.564 175.800 0.097 0.000 1.085 141 F CA -0.045 58.046 58.000 0.153 0.000 0.945 141 F CB 2.381 41.479 39.000 0.164 0.000 1.298 141 F HN 0.845 nan 8.300 nan 0.000 0.455 142 G N 2.482 111.057 108.800 -0.375 0.000 2.768 142 G HA2 0.564 4.524 3.960 -0.000 0.000 0.297 142 G HA3 0.564 4.524 3.960 -0.000 0.000 0.297 142 G C -2.673 172.046 174.900 -0.302 0.000 1.430 142 G CA -0.653 44.335 45.100 -0.187 0.000 1.030 142 G HN 0.644 nan 8.290 nan 0.000 0.553 143 V N 0.700 120.544 119.914 -0.117 0.000 2.623 143 V HA 0.889 5.010 4.120 -0.000 0.000 0.304 143 V C 0.450 176.543 176.094 -0.003 0.000 1.054 143 V CA -0.241 62.012 62.300 -0.079 0.000 0.882 143 V CB 1.930 33.745 31.823 -0.014 0.000 1.002 143 V HN 1.218 nan 8.190 nan 0.000 0.424 144 G N 4.214 113.012 108.800 -0.003 0.000 2.513 144 G HA2 0.824 4.784 3.960 -0.000 0.000 0.317 144 G HA3 0.824 4.784 3.960 -0.000 0.000 0.317 144 G C -1.283 173.654 174.900 0.062 0.000 1.277 144 G CA -0.515 44.603 45.100 0.030 0.000 0.955 144 G HN 0.579 nan 8.290 nan 0.000 0.484 145 I N 1.685 122.323 120.570 0.112 0.000 2.545 145 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 145 I C -0.828 175.438 176.117 0.247 0.000 1.040 145 I CA -0.927 60.489 61.300 0.193 0.000 1.068 145 I CB 2.695 40.827 38.000 0.220 0.000 1.251 145 I HN 0.392 nan 8.210 nan 0.000 0.424 146 N N 2.932 121.790 118.700 0.263 0.000 2.708 146 N HA 0.329 5.069 4.740 -0.000 0.000 0.257 146 N C -1.231 174.224 175.510 -0.091 0.000 1.373 146 N CA -0.649 52.465 53.050 0.106 0.000 0.843 146 N CB 1.612 40.059 38.487 -0.067 0.000 1.503 146 N HN 0.547 nan 8.380 nan 0.000 0.504 147 H N 0.955 119.663 119.070 -0.604 0.000 2.505 147 H HA 0.641 5.197 4.556 0.000 0.000 0.351 147 H C -0.309 174.725 175.328 -0.491 0.000 1.151 147 H CA -0.271 55.088 56.048 -1.149 0.000 1.339 147 H CB 1.526 30.441 29.762 -1.412 0.000 1.483 147 H HN 0.566 nan 8.280 nan 0.000 0.558 148 I N 0.000 120.344 120.570 -0.376 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 148 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 148 I CB 0.000 37.933 38.000 -0.111 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494