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 3ehw_1_C DATA FIRST_RESID 25 DATA SEQUENCE QLRFARLSEH ATAPTRGSAR AAGYDLYSAY DYTIPPMEKA VVKTDIQIAL DATA SEQUENCE PSGCYGRVAP RSGLAAKHFI DVGAGVIDED YRGNVGVVLF NFGKEKFEVK DATA SEQUENCE KGDRIAQLIC ERIFYPEIEE VQALDDTERG SGGFGSTGKN 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.024 176.000 0.041 0.000 1.003 25 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 25 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 26 L N 2.641 123.886 121.223 0.036 0.000 2.272 26 L HA 0.507 4.842 4.340 -0.008 0.000 0.284 26 L C -0.778 176.119 176.870 0.045 0.000 1.045 26 L CA 0.092 54.943 54.840 0.019 0.000 0.842 26 L CB 0.607 42.637 42.059 -0.049 0.000 1.224 26 L HN -0.002 nan 8.230 nan 0.000 0.430 27 R N 4.891 125.424 120.500 0.055 0.000 2.410 27 R HA 0.620 4.955 4.340 -0.008 0.000 0.288 27 R C -0.927 175.455 176.300 0.137 0.000 1.051 27 R CA -0.252 55.882 56.100 0.056 0.000 1.021 27 R CB 1.013 31.312 30.300 -0.001 0.000 1.032 27 R HN 0.660 nan 8.270 nan 0.000 0.481 28 F N -0.650 119.263 119.950 -0.061 0.000 2.626 28 F HA 0.835 5.357 4.527 -0.008 0.000 0.311 28 F C -1.438 174.335 175.800 -0.045 0.000 1.088 28 F CA -1.221 56.747 58.000 -0.053 0.000 0.949 28 F CB 1.610 40.570 39.000 -0.066 0.000 1.322 28 F HN 0.512 nan 8.300 nan 0.000 0.461 29 A N 2.504 125.252 122.820 -0.121 0.000 2.401 29 A HA 0.775 5.091 4.320 -0.008 0.000 0.310 29 A C -0.916 176.678 177.584 0.017 0.000 1.075 29 A CA -1.209 50.700 52.037 -0.213 0.000 0.746 29 A CB 1.287 20.209 19.000 -0.130 0.000 1.277 29 A HN 0.889 nan 8.150 nan 0.000 0.425 30 R N 1.313 121.802 120.500 -0.018 0.000 2.347 30 R HA 0.320 4.655 4.340 -0.008 0.000 0.304 30 R C 0.134 176.456 176.300 0.036 0.000 1.072 30 R CA -0.167 55.978 56.100 0.076 0.000 0.980 30 R CB 0.515 30.842 30.300 0.045 0.000 0.986 30 R HN 0.698 nan 8.270 nan 0.000 0.448 31 L N 1.119 122.381 121.223 0.065 0.000 2.529 31 L HA 0.099 4.434 4.340 -0.008 0.000 0.223 31 L C 0.558 177.464 176.870 0.060 0.000 1.113 31 L CA 0.205 55.079 54.840 0.056 0.000 0.861 31 L CB 0.071 42.177 42.059 0.078 0.000 1.012 31 L HN 0.712 nan 8.230 nan 0.000 0.461 32 S N -2.959 112.771 115.700 0.050 0.000 2.615 32 S HA 0.391 4.856 4.470 -0.008 0.000 0.269 32 S C 0.364 174.913 174.600 -0.085 0.000 1.161 32 S CA -0.035 58.177 58.200 0.020 0.000 0.817 32 S CB 1.543 64.826 63.200 0.138 0.000 1.131 32 S HN -0.029 nan 8.310 nan 0.000 0.467 33 E N -0.190 119.864 120.200 -0.243 0.000 2.463 33 E HA -0.068 4.277 4.350 -0.008 0.000 0.201 33 E C 1.174 177.518 176.600 -0.427 0.000 1.045 33 E CA 1.470 57.658 56.400 -0.354 0.000 0.872 33 E CB -1.008 28.431 29.700 -0.435 0.000 0.797 33 E HN 0.706 nan 8.360 nan 0.000 0.538 34 H N -1.251 117.767 119.070 -0.086 0.000 2.622 34 H HA 0.549 5.103 4.556 -0.004 0.000 0.269 34 H C 1.109 176.347 175.328 -0.150 0.000 0.977 34 H CA 0.398 56.344 56.048 -0.170 0.000 1.179 34 H CB 0.208 29.755 29.762 -0.359 0.000 1.458 34 H HN 0.514 nan 8.280 nan 0.000 0.531 35 A N 1.258 124.073 122.820 -0.009 0.000 2.332 35 A HA 0.439 4.755 4.320 -0.008 0.000 0.258 35 A C 0.143 177.695 177.584 -0.053 0.000 1.087 35 A CA 0.064 52.104 52.037 0.004 0.000 0.802 35 A CB 0.410 19.448 19.000 0.062 0.000 1.042 35 A HN 0.167 nan 8.150 nan 0.000 0.489 36 T N 1.030 115.515 114.554 -0.116 0.000 2.881 36 T HA 0.572 4.917 4.350 -0.008 0.000 0.290 36 T C 0.040 174.541 174.700 -0.332 0.000 1.000 36 T CA 0.296 62.206 62.100 -0.317 0.000 0.978 36 T CB 1.444 69.874 68.868 -0.730 0.000 0.997 36 T HN 1.198 nan 8.240 nan 0.000 0.443 37 A N 4.988 127.637 122.820 -0.285 0.000 2.548 37 A HA 0.422 4.737 4.320 -0.008 0.000 0.247 37 A C -2.237 175.134 177.584 -0.355 0.000 1.067 37 A CA -0.701 51.071 52.037 -0.442 0.000 0.757 37 A CB -0.629 18.317 19.000 -0.090 0.000 0.996 37 A HN 0.488 nan 8.150 nan 0.000 0.504 38 P HA 0.169 nan 4.420 nan 0.000 0.265 38 P C 0.053 177.480 177.300 0.213 0.000 1.187 38 P CA 0.547 63.650 63.100 0.006 0.000 0.766 38 P CB 0.599 32.180 31.700 -0.199 0.000 0.820 39 T N 0.282 115.088 114.554 0.420 0.000 2.900 39 T HA 0.529 4.874 4.350 -0.008 0.000 0.295 39 T C -0.400 174.404 174.700 0.172 0.000 1.044 39 T CA -1.199 61.104 62.100 0.339 0.000 0.995 39 T CB 1.484 70.516 68.868 0.274 0.000 1.072 39 T HN 0.141 nan 8.240 nan 0.000 0.473 40 R N 0.608 121.088 120.500 -0.034 0.000 2.297 40 R HA 0.485 4.820 4.340 -0.008 0.000 0.308 40 R C 1.461 177.707 176.300 -0.089 0.000 1.029 40 R CA -0.380 55.594 56.100 -0.209 0.000 0.929 40 R CB 1.111 31.192 30.300 -0.365 0.000 1.046 40 R HN 0.991 nan 8.270 nan 0.000 0.461 41 G N 0.808 109.556 108.800 -0.087 0.000 2.572 41 G HA2 -0.120 3.835 3.960 -0.008 0.000 0.216 41 G HA3 -0.120 3.835 3.960 -0.008 0.000 0.216 41 G C 0.244 175.113 174.900 -0.051 0.000 1.133 41 G CA 0.524 45.592 45.100 -0.053 0.000 0.791 41 G HN 0.602 nan 8.290 nan 0.000 0.538 42 S N -2.680 112.977 115.700 -0.071 0.000 2.596 42 S HA 0.645 5.110 4.470 -0.008 0.000 0.270 42 S C 0.967 175.523 174.600 -0.073 0.000 1.155 42 S CA 0.297 58.462 58.200 -0.059 0.000 0.827 42 S CB 1.288 64.457 63.200 -0.051 0.000 1.130 42 S HN 0.571 nan 8.310 nan 0.000 0.467 43 A N 1.115 123.902 122.820 -0.054 0.000 1.917 43 A HA -0.022 4.293 4.320 -0.008 0.000 0.219 43 A C 1.650 179.193 177.584 -0.068 0.000 1.182 43 A CA 1.229 53.234 52.037 -0.053 0.000 0.633 43 A CB -0.521 18.458 19.000 -0.035 0.000 0.819 43 A HN 0.658 nan 8.150 nan 0.000 0.448 44 R N -0.999 119.461 120.500 -0.067 0.000 2.700 44 R HA 0.432 4.767 4.340 -0.008 0.000 0.399 44 R C -0.002 176.248 176.300 -0.082 0.000 1.115 44 R CA 0.317 56.376 56.100 -0.070 0.000 1.058 44 R CB -0.674 29.596 30.300 -0.049 0.000 1.389 44 R HN 0.405 nan 8.270 nan 0.000 0.582 45 A N 0.547 123.305 122.820 -0.104 0.000 2.511 45 A HA 0.388 4.703 4.320 -0.008 0.000 0.242 45 A C 1.435 178.940 177.584 -0.132 0.000 1.069 45 A CA 0.583 52.552 52.037 -0.113 0.000 0.763 45 A CB 0.480 19.402 19.000 -0.130 0.000 1.001 45 A HN 0.409 nan 8.150 nan 0.000 0.498 46 A N 2.663 125.421 122.820 -0.103 0.000 2.014 46 A HA 0.359 4.674 4.320 -0.008 0.000 0.218 46 A C 1.300 178.820 177.584 -0.106 0.000 1.163 46 A CA 1.436 53.416 52.037 -0.095 0.000 0.652 46 A CB -0.488 18.467 19.000 -0.074 0.000 0.808 46 A HN 1.486 nan 8.150 nan 0.000 0.449 47 G N -2.295 106.436 108.800 -0.116 0.000 2.420 47 G HA2 0.504 4.459 3.960 -0.008 0.000 0.331 47 G HA3 0.504 4.459 3.960 -0.008 0.000 0.331 47 G C -1.166 173.657 174.900 -0.129 0.000 1.168 47 G CA -0.542 44.508 45.100 -0.083 0.000 0.936 47 G HN 0.161 nan 8.290 nan 0.000 0.479 48 Y N 1.257 121.529 120.300 -0.047 0.000 2.350 48 Y HA 0.162 4.707 4.550 -0.009 0.000 0.340 48 Y C 0.344 176.213 175.900 -0.051 0.000 1.006 48 Y CA -0.417 57.659 58.100 -0.039 0.000 1.166 48 Y CB 1.061 39.497 38.460 -0.040 0.000 1.168 48 Y HN 0.379 nan 8.280 nan 0.000 0.502 49 D N 4.334 124.785 120.400 0.085 0.000 2.424 49 D HA 0.154 4.789 4.640 -0.008 0.000 0.244 49 D C -0.477 175.799 176.300 -0.040 0.000 1.134 49 D CA 0.350 54.320 54.000 -0.050 0.000 0.881 49 D CB 0.839 41.535 40.800 -0.174 0.000 1.191 49 D HN 0.410 nan 8.370 nan 0.000 0.445 50 L N 2.487 123.657 121.223 -0.088 0.000 2.309 50 L HA 0.362 4.698 4.340 -0.008 0.000 0.282 50 L C -0.460 176.362 176.870 -0.081 0.000 1.036 50 L CA -0.893 53.945 54.840 -0.004 0.000 0.806 50 L CB 0.720 42.786 42.059 0.011 0.000 1.220 50 L HN 0.290 nan 8.230 nan 0.000 0.429 51 Y N 0.893 121.191 120.300 -0.003 0.000 2.360 51 Y HA 0.238 4.782 4.550 -0.010 0.000 0.337 51 Y C 0.740 176.658 175.900 0.031 0.000 1.039 51 Y CA -0.320 57.788 58.100 0.012 0.000 1.109 51 Y CB 2.048 40.506 38.460 -0.003 0.000 1.201 51 Y HN 0.513 nan 8.280 nan 0.000 0.458 52 S N 1.612 117.426 115.700 0.189 0.000 2.549 52 S HA 0.270 4.735 4.470 -0.008 0.000 0.283 52 S C 0.916 175.601 174.600 0.142 0.000 1.320 52 S CA 0.028 58.343 58.200 0.192 0.000 1.058 52 S CB 0.521 63.856 63.200 0.225 0.000 0.882 52 S HN 0.861 nan 8.310 nan 0.000 0.498 53 A N 4.438 127.313 122.820 0.092 0.000 2.238 53 A HA 0.364 4.679 4.320 -0.008 0.000 0.210 53 A C -0.272 176.887 177.584 -0.708 0.000 1.179 53 A CA 0.386 52.278 52.037 -0.242 0.000 0.827 53 A CB -0.039 18.797 19.000 -0.274 0.000 0.856 53 A HN 0.797 nan 8.150 nan 0.000 0.488 54 Y N -1.183 119.184 120.300 0.111 0.000 2.644 54 Y HA 0.452 4.994 4.550 -0.012 0.000 0.338 54 Y C -0.984 174.861 175.900 -0.092 0.000 1.119 54 Y CA -1.811 56.233 58.100 -0.093 0.000 1.060 54 Y CB 0.952 39.232 38.460 -0.299 0.000 1.294 54 Y HN -0.028 nan 8.280 nan 0.000 0.472 55 D N 0.861 121.224 120.400 -0.061 0.000 2.304 55 D HA 0.295 4.930 4.640 -0.008 0.000 0.250 55 D C -1.275 174.853 176.300 -0.286 0.000 1.107 55 D CA 0.350 54.304 54.000 -0.077 0.000 0.885 55 D CB 0.558 41.313 40.800 -0.075 0.000 1.192 55 D HN 0.316 nan 8.370 nan 0.000 0.436 56 Y N -0.238 120.072 120.300 0.017 0.000 2.492 56 Y HA 0.348 4.893 4.550 -0.007 0.000 0.346 56 Y C 0.247 176.134 175.900 -0.021 0.000 0.997 56 Y CA -0.875 57.233 58.100 0.013 0.000 1.025 56 Y CB 2.139 40.625 38.460 0.043 0.000 1.263 56 Y HN 0.020 nan 8.280 nan 0.000 0.454 57 T N 4.733 119.365 114.554 0.130 0.000 2.788 57 T HA 0.544 4.889 4.350 -0.008 0.000 0.296 57 T C -0.370 174.393 174.700 0.105 0.000 1.009 57 T CA -0.443 61.699 62.100 0.070 0.000 0.949 57 T CB -0.038 68.845 68.868 0.024 0.000 0.946 57 T HN 0.360 nan 8.240 nan 0.000 0.453 58 I N 6.081 126.725 120.570 0.123 0.000 2.307 58 I HA 0.299 4.464 4.170 -0.008 0.000 0.289 58 I C -2.234 173.937 176.117 0.090 0.000 1.021 58 I CA -2.593 58.777 61.300 0.117 0.000 1.224 58 I CB 1.309 39.397 38.000 0.148 0.000 1.376 58 I HN 0.266 nan 8.210 nan 0.000 0.470 59 P HA 0.157 nan 4.420 nan 0.000 0.271 59 P C -2.495 174.821 177.300 0.026 0.000 1.233 59 P CA -1.234 61.889 63.100 0.039 0.000 0.789 59 P CB -0.313 31.401 31.700 0.024 0.000 0.951 60 P HA -0.002 nan 4.420 nan 0.000 0.265 60 P C 0.270 177.558 177.300 -0.020 0.000 1.187 60 P CA 0.794 63.899 63.100 0.009 0.000 0.766 60 P CB -0.174 31.540 31.700 0.024 0.000 0.820 61 M N -1.378 118.191 119.600 -0.052 0.000 2.818 61 M HA -0.193 4.282 4.480 -0.008 0.000 0.194 61 M C -0.006 176.239 176.300 -0.092 0.000 0.586 61 M CA 1.315 56.581 55.300 -0.056 0.000 0.664 61 M CB -2.194 30.396 32.600 -0.016 0.000 2.418 61 M HN 0.455 nan 8.290 nan 0.000 0.517 62 E N 0.896 121.035 120.200 -0.102 0.000 2.316 62 E HA 0.725 5.070 4.350 -0.008 0.000 0.258 62 E C 0.175 176.721 176.600 -0.089 0.000 0.952 62 E CA -0.541 55.813 56.400 -0.077 0.000 0.818 62 E CB 2.067 31.754 29.700 -0.021 0.000 1.260 62 E HN 0.468 nan 8.360 nan 0.000 0.416 63 K N -0.919 119.467 120.400 -0.022 0.000 2.400 63 K HA 0.895 5.210 4.320 -0.008 0.000 0.246 63 K C -1.204 175.425 176.600 0.048 0.000 0.995 63 K CA -1.069 55.258 56.287 0.067 0.000 0.840 63 K CB 2.165 34.773 32.500 0.179 0.000 1.293 63 K HN 0.391 nan 8.250 nan 0.000 0.445 64 A N 0.772 123.606 122.820 0.023 0.000 2.594 64 A HA 0.513 4.828 4.320 -0.008 0.000 0.295 64 A C -1.462 176.065 177.584 -0.096 0.000 1.071 64 A CA -0.855 51.169 52.037 -0.022 0.000 0.685 64 A CB 1.906 20.879 19.000 -0.045 0.000 1.285 64 A HN 0.362 nan 8.150 nan 0.000 0.405 65 V N 1.948 121.815 119.914 -0.078 0.000 2.334 65 V HA 0.322 4.438 4.120 -0.008 0.000 0.267 65 V C -0.045 175.934 176.094 -0.193 0.000 1.040 65 V CA -0.488 61.755 62.300 -0.095 0.000 0.866 65 V CB 0.948 32.767 31.823 -0.008 0.000 1.019 65 V HN 0.598 nan 8.190 nan 0.000 0.468 66 V N 6.222 125.943 119.914 -0.321 0.000 2.432 66 V HA 0.223 4.338 4.120 -0.008 0.000 0.271 66 V C 0.598 176.688 176.094 -0.006 0.000 1.046 66 V CA -0.570 61.463 62.300 -0.444 0.000 0.945 66 V CB 0.976 32.538 31.823 -0.434 0.000 0.992 66 V HN 0.765 nan 8.190 nan 0.000 0.471 67 K N 2.879 123.431 120.400 0.254 0.000 2.276 67 K HA 0.233 4.548 4.320 -0.008 0.000 0.283 67 K C 1.152 177.931 176.600 0.298 0.000 1.044 67 K CA 0.115 56.585 56.287 0.305 0.000 0.944 67 K CB 1.190 33.933 32.500 0.405 0.000 1.012 67 K HN 0.868 nan 8.250 nan 0.000 0.472 68 T N -1.740 112.938 114.554 0.207 0.000 3.051 68 T HA -0.022 4.323 4.350 -0.008 0.000 0.255 68 T C 0.237 175.032 174.700 0.159 0.000 1.085 68 T CA 0.073 62.272 62.100 0.165 0.000 1.109 68 T CB -0.038 68.904 68.868 0.123 0.000 0.921 68 T HN 0.653 nan 8.240 nan 0.000 0.488 69 D N 1.298 121.817 120.400 0.198 0.000 2.911 69 D HA -0.133 4.503 4.640 -0.008 0.000 0.227 69 D C -0.029 176.356 176.300 0.141 0.000 1.164 69 D CA 1.124 55.232 54.000 0.180 0.000 0.782 69 D CB -1.844 39.067 40.800 0.184 0.000 1.094 69 D HN 0.876 nan 8.370 nan 0.000 0.425 70 I N -2.443 118.212 120.570 0.141 0.000 2.693 70 I HA 0.536 4.701 4.170 -0.008 0.000 0.303 70 I C -0.028 176.167 176.117 0.130 0.000 1.025 70 I CA -1.051 60.346 61.300 0.162 0.000 1.086 70 I CB 1.861 39.973 38.000 0.187 0.000 1.268 70 I HN -0.135 nan 8.210 nan 0.000 0.440 71 Q N 6.008 125.875 119.800 0.112 0.000 2.274 71 Q HA 0.767 5.102 4.340 -0.008 0.000 0.260 71 Q C -0.856 175.206 176.000 0.104 0.000 0.974 71 Q CA -0.880 54.951 55.803 0.046 0.000 0.876 71 Q CB 2.729 31.445 28.738 -0.038 0.000 1.297 71 Q HN 0.857 nan 8.270 nan 0.000 0.446 72 I N -2.126 118.497 120.570 0.089 0.000 2.892 72 I HA 0.913 5.078 4.170 -0.008 0.000 0.306 72 I C -1.334 174.831 176.117 0.080 0.000 1.078 72 I CA -1.403 59.966 61.300 0.114 0.000 1.032 72 I CB 2.433 40.502 38.000 0.115 0.000 1.229 72 I HN 0.720 nan 8.210 nan 0.000 0.435 73 A N 5.730 128.594 122.820 0.073 0.000 2.466 73 A HA 0.668 4.983 4.320 -0.008 0.000 0.291 73 A C -0.672 176.952 177.584 0.066 0.000 1.234 73 A CA -0.484 51.589 52.037 0.060 0.000 0.752 73 A CB 0.485 19.504 19.000 0.032 0.000 1.153 73 A HN 0.735 nan 8.150 nan 0.000 0.458 74 L N 2.875 124.149 121.223 0.085 0.000 2.461 74 L HA 0.263 4.598 4.340 -0.008 0.000 0.272 74 L C -1.857 175.058 176.870 0.075 0.000 1.197 74 L CA -1.427 53.463 54.840 0.083 0.000 0.836 74 L CB 0.388 42.514 42.059 0.112 0.000 1.105 74 L HN 0.428 nan 8.230 nan 0.000 0.477 75 P HA -0.013 nan 4.420 nan 0.000 0.269 75 P C -0.492 176.856 177.300 0.081 0.000 1.209 75 P CA -0.221 62.916 63.100 0.062 0.000 0.776 75 P CB 0.630 32.364 31.700 0.057 0.000 0.876 76 S N 1.613 117.355 115.700 0.069 0.000 2.552 76 S HA 0.308 4.773 4.470 -0.008 0.000 0.289 76 S C 1.340 176.016 174.600 0.126 0.000 1.304 76 S CA 1.065 59.313 58.200 0.080 0.000 1.063 76 S CB -1.215 62.014 63.200 0.048 0.000 0.848 76 S HN 0.898 nan 8.310 nan 0.000 0.499 77 G N 2.348 111.283 108.800 0.226 0.000 2.141 77 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.231 77 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.231 77 G C 0.323 175.337 174.900 0.190 0.000 0.984 77 G CA 0.101 45.355 45.100 0.256 0.000 0.660 77 G HN 1.851 nan 8.290 nan 0.000 0.525 78 C N -1.343 118.087 119.300 0.216 0.000 3.323 78 C HA 0.995 5.451 4.460 -0.008 0.000 0.324 78 C C -0.301 174.833 174.990 0.240 0.000 1.428 78 C CA -1.050 58.047 59.018 0.132 0.000 1.368 78 C CB 1.172 28.925 27.740 0.023 0.000 1.731 78 C HN 1.530 nan 8.230 nan 0.000 0.455 79 Y N -0.071 120.255 120.300 0.043 0.000 2.659 79 Y HA 0.840 5.385 4.550 -0.009 0.000 0.333 79 Y C -0.037 175.887 175.900 0.041 0.000 1.064 79 Y CA -0.802 57.335 58.100 0.061 0.000 1.141 79 Y CB 0.981 39.459 38.460 0.030 0.000 1.316 79 Y HN 1.149 nan 8.280 nan 0.000 0.509 80 G N 1.829 110.626 108.800 -0.005 0.000 2.377 80 G HA2 0.440 4.395 3.960 -0.008 0.000 0.316 80 G HA3 0.440 4.395 3.960 -0.008 0.000 0.316 80 G C -1.250 173.582 174.900 -0.113 0.000 1.115 80 G CA -1.079 43.956 45.100 -0.108 0.000 0.952 80 G HN 0.794 nan 8.290 nan 0.000 0.441 81 R N 3.028 123.339 120.500 -0.315 0.000 2.221 81 R HA 0.359 4.695 4.340 -0.008 0.000 0.327 81 R C -0.338 175.939 176.300 -0.038 0.000 1.033 81 R CA -0.514 55.529 56.100 -0.095 0.000 0.887 81 R CB 0.886 31.100 30.300 -0.143 0.000 1.057 81 R HN 0.265 nan 8.270 nan 0.000 0.455 82 V N 4.698 124.614 119.914 0.004 0.000 2.439 82 V HA 0.309 4.424 4.120 -0.008 0.000 0.271 82 V C 0.461 176.534 176.094 -0.035 0.000 1.040 82 V CA -0.113 62.174 62.300 -0.022 0.000 1.002 82 V CB 0.541 32.345 31.823 -0.033 0.000 1.000 82 V HN 0.887 nan 8.190 nan 0.000 0.477 83 A N 8.233 131.028 122.820 -0.041 0.000 2.356 83 A HA 0.978 5.293 4.320 -0.008 0.000 0.323 83 A C -2.740 174.813 177.584 -0.051 0.000 1.119 83 A CA -2.043 49.969 52.037 -0.042 0.000 0.790 83 A CB 1.676 20.653 19.000 -0.038 0.000 1.273 83 A HN 0.608 nan 8.150 nan 0.000 0.452 84 P HA 0.320 nan 4.420 nan 0.000 0.277 84 P C -0.761 176.515 177.300 -0.041 0.000 1.240 84 P CA -0.300 62.771 63.100 -0.048 0.000 0.798 84 P CB 0.615 32.298 31.700 -0.028 0.000 0.979 85 R N 0.693 121.167 120.500 -0.043 0.000 2.441 85 R HA 0.190 4.526 4.340 -0.008 0.000 0.284 85 R C 1.605 177.888 176.300 -0.028 0.000 1.070 85 R CA -0.128 55.950 56.100 -0.037 0.000 1.047 85 R CB 0.452 30.732 30.300 -0.035 0.000 1.016 85 R HN 0.549 nan 8.270 nan 0.000 0.477 86 S N 1.253 116.935 115.700 -0.029 0.000 2.406 86 S HA -0.089 4.376 4.470 -0.008 0.000 0.228 86 S C 1.957 176.538 174.600 -0.031 0.000 1.020 86 S CA 0.702 58.883 58.200 -0.031 0.000 0.965 86 S CB -0.222 62.957 63.200 -0.034 0.000 0.798 86 S HN 0.799 nan 8.310 nan 0.000 0.488 87 G N 2.695 111.482 108.800 -0.021 0.000 2.480 87 G HA2 -0.107 3.848 3.960 -0.008 0.000 0.216 87 G HA3 -0.107 3.848 3.960 -0.008 0.000 0.216 87 G C 1.445 176.343 174.900 -0.003 0.000 1.200 87 G CA 1.083 46.175 45.100 -0.013 0.000 0.782 87 G HN 0.494 nan 8.290 nan 0.000 0.554 88 L N 0.707 121.948 121.223 0.031 0.000 2.079 88 L HA -0.096 4.240 4.340 -0.008 0.000 0.210 88 L C 3.435 180.300 176.870 -0.009 0.000 1.081 88 L CA 1.035 55.903 54.840 0.047 0.000 0.752 88 L CB -0.575 41.476 42.059 -0.014 0.000 0.896 88 L HN 0.337 nan 8.230 nan 0.000 0.433 89 A N 0.264 123.074 122.820 -0.017 0.000 1.858 89 A HA -0.161 4.154 4.320 -0.008 0.000 0.216 89 A C 2.517 180.073 177.584 -0.046 0.000 1.190 89 A CA 1.937 53.975 52.037 0.002 0.000 0.617 89 A CB -0.729 18.271 19.000 0.000 0.000 0.827 89 A HN 0.394 nan 8.150 nan 0.000 0.443 90 A N -0.681 122.091 122.820 -0.081 0.000 1.930 90 A HA -0.035 4.280 4.320 -0.008 0.000 0.215 90 A C 2.100 179.590 177.584 -0.157 0.000 1.176 90 A CA 1.607 53.570 52.037 -0.123 0.000 0.632 90 A CB -0.279 18.660 19.000 -0.102 0.000 0.819 90 A HN 0.541 nan 8.150 nan 0.000 0.445 91 K N -1.466 118.809 120.400 -0.209 0.000 2.137 91 K HA 0.019 4.334 4.320 -0.008 0.000 0.202 91 K C 0.955 177.261 176.600 -0.491 0.000 1.052 91 K CA 1.182 57.220 56.287 -0.414 0.000 0.961 91 K CB -0.004 32.118 32.500 -0.630 0.000 0.741 91 K HN 0.549 nan 8.250 nan 0.000 0.452 92 H N -1.737 117.359 119.070 0.042 0.000 3.233 92 H HA 0.133 4.687 4.556 -0.003 0.000 0.263 92 H C -0.420 174.994 175.328 0.143 0.000 1.168 92 H CA -0.363 55.728 56.048 0.072 0.000 1.159 92 H CB 0.620 30.396 29.762 0.023 0.000 1.593 92 H HN 0.023 nan 8.280 nan 0.000 0.580 93 F N 1.531 121.500 119.950 0.031 0.000 3.071 93 F HA -0.219 4.303 4.527 -0.007 0.000 0.295 93 F C -0.700 175.122 175.800 0.038 0.000 0.919 93 F CA -0.359 57.686 58.000 0.075 0.000 1.050 93 F CB -1.468 37.609 39.000 0.129 0.000 1.040 93 F HN -0.007 nan 8.300 nan 0.000 0.692 94 I N 1.132 121.776 120.570 0.124 0.000 2.365 94 I HA 0.308 4.473 4.170 -0.008 0.000 0.291 94 I C 0.544 176.683 176.117 0.036 0.000 1.004 94 I CA -0.065 61.179 61.300 -0.093 0.000 1.311 94 I CB 1.303 39.063 38.000 -0.399 0.000 1.401 94 I HN 0.108 nan 8.210 nan 0.000 0.491 95 D N 4.566 124.978 120.400 0.019 0.000 2.493 95 D HA 0.585 5.220 4.640 -0.008 0.000 0.239 95 D C -1.281 174.924 176.300 -0.159 0.000 1.049 95 D CA -0.331 53.716 54.000 0.078 0.000 1.008 95 D CB 2.523 43.572 40.800 0.415 0.000 1.398 95 D HN 0.105 nan 8.370 nan 0.000 0.513 96 V N 1.435 121.236 119.914 -0.189 0.000 2.448 96 V HA 0.752 4.867 4.120 -0.008 0.000 0.295 96 V C 0.965 176.763 176.094 -0.493 0.000 1.025 96 V CA -0.499 61.582 62.300 -0.364 0.000 0.859 96 V CB 1.228 32.932 31.823 -0.199 0.000 0.988 96 V HN 0.622 nan 8.190 nan 0.000 0.431 97 G N 2.452 110.680 108.800 -0.954 0.000 2.537 97 G HA2 0.671 4.626 3.960 -0.008 0.000 0.297 97 G HA3 0.671 4.626 3.960 -0.008 0.000 0.297 97 G C 0.580 175.319 174.900 -0.268 0.000 1.310 97 G CA 0.325 45.007 45.100 -0.696 0.000 1.027 97 G HN 1.467 nan 8.290 nan 0.000 0.505 98 A N -1.277 121.494 122.820 -0.081 0.000 5.318 98 A HA 0.205 4.520 4.320 -0.008 0.000 0.329 98 A C 2.345 179.903 177.584 -0.045 0.000 1.789 98 A CA 3.579 55.590 52.037 -0.043 0.000 0.711 98 A CB -1.399 17.566 19.000 -0.057 0.000 1.398 98 A HN 2.908 nan 8.150 nan 0.000 0.392 99 G N -4.310 104.461 108.800 -0.048 0.000 2.179 99 G HA2 0.122 4.077 3.960 -0.008 0.000 0.220 99 G HA3 0.122 4.077 3.960 -0.008 0.000 0.220 99 G C 0.331 175.273 174.900 0.070 0.000 0.990 99 G CA 0.667 45.762 45.100 -0.008 0.000 0.646 99 G HN 1.965 nan 8.290 nan 0.000 0.517 100 V N 3.605 123.542 119.914 0.039 0.000 2.284 100 V HA 0.383 4.498 4.120 -0.008 0.000 0.260 100 V C 0.481 176.610 176.094 0.058 0.000 1.084 100 V CA -0.771 61.578 62.300 0.081 0.000 0.894 100 V CB 0.772 32.525 31.823 -0.117 0.000 1.119 100 V HN 0.280 nan 8.190 nan 0.000 0.484 101 I N 3.808 124.476 120.570 0.165 0.000 2.337 101 I HA 0.293 4.458 4.170 -0.008 0.000 0.291 101 I C 0.595 176.831 176.117 0.199 0.000 1.046 101 I CA -0.100 61.256 61.300 0.094 0.000 1.324 101 I CB 0.471 38.543 38.000 0.121 0.000 1.409 101 I HN 0.481 nan 8.210 nan 0.000 0.494 102 D N 5.328 125.808 120.400 0.133 0.000 2.313 102 D HA 0.025 4.660 4.640 -0.008 0.000 0.247 102 D C 1.044 177.488 176.300 0.240 0.000 1.094 102 D CA -0.270 53.845 54.000 0.191 0.000 0.925 102 D CB 1.735 42.614 40.800 0.132 0.000 1.188 102 D HN 0.538 nan 8.370 nan 0.000 0.430 103 E N 0.418 120.769 120.200 0.252 0.000 2.160 103 E HA -0.217 4.128 4.350 -0.008 0.000 0.195 103 E C 0.581 177.272 176.600 0.150 0.000 0.991 103 E CA 1.166 57.688 56.400 0.204 0.000 0.810 103 E CB 0.229 30.055 29.700 0.210 0.000 0.742 103 E HN 0.415 nan 8.360 nan 0.000 0.466 104 D N -1.035 119.456 120.400 0.150 0.000 2.328 104 D HA -0.103 4.532 4.640 -0.008 0.000 0.221 104 D C -0.147 176.252 176.300 0.165 0.000 1.072 104 D CA -0.286 53.784 54.000 0.117 0.000 0.850 104 D CB -0.561 40.287 40.800 0.080 0.000 0.922 104 D HN 0.125 nan 8.370 nan 0.000 0.516 105 Y N 1.732 122.068 120.300 0.060 0.000 2.335 105 Y HA 0.337 4.882 4.550 -0.009 0.000 0.331 105 Y C 0.747 176.677 175.900 0.051 0.000 1.094 105 Y CA -0.552 57.581 58.100 0.055 0.000 1.253 105 Y CB 0.826 39.325 38.460 0.064 0.000 1.203 105 Y HN -0.243 nan 8.280 nan 0.000 0.508 106 R N 3.937 124.164 120.500 -0.455 0.000 2.535 106 R HA 0.257 4.592 4.340 -0.008 0.000 0.323 106 R C 0.509 176.465 176.300 -0.572 0.000 0.979 106 R CA 0.281 56.151 56.100 -0.384 0.000 1.120 106 R CB 0.502 30.701 30.300 -0.169 0.000 1.306 106 R HN 0.847 nan 8.270 nan 0.000 0.540 107 G N 0.737 108.779 108.800 -1.264 0.000 2.563 107 G HA2 0.005 3.960 3.960 -0.008 0.000 0.283 107 G HA3 0.005 3.960 3.960 -0.008 0.000 0.283 107 G C -0.090 174.567 174.900 -0.405 0.000 1.309 107 G CA -0.412 44.225 45.100 -0.771 0.000 1.022 107 G HN 0.050 nan 8.290 nan 0.000 0.501 108 N N -0.526 118.165 118.700 -0.015 0.000 2.447 108 N HA 0.013 4.748 4.740 -0.008 0.000 0.263 108 N C 0.144 175.835 175.510 0.301 0.000 1.226 108 N CA -0.122 53.009 53.050 0.136 0.000 0.906 108 N CB 0.892 39.469 38.487 0.149 0.000 1.060 108 N HN 0.056 nan 8.380 nan 0.000 0.468 109 V N 2.952 123.025 119.914 0.266 0.000 2.446 109 V HA 0.283 4.398 4.120 -0.008 0.000 0.276 109 V C 1.217 177.412 176.094 0.168 0.000 1.030 109 V CA -0.372 62.090 62.300 0.271 0.000 1.033 109 V CB 0.417 32.358 31.823 0.196 0.000 0.993 109 V HN 0.687 nan 8.190 nan 0.000 0.477 110 G N 3.968 112.842 108.800 0.123 0.000 2.379 110 G HA2 0.558 4.513 3.960 -0.008 0.000 0.327 110 G HA3 0.558 4.513 3.960 -0.008 0.000 0.327 110 G C -0.885 174.013 174.900 -0.004 0.000 1.145 110 G CA -0.446 44.690 45.100 0.060 0.000 0.905 110 G HN 0.523 nan 8.290 nan 0.000 0.466 111 V N 2.717 122.609 119.914 -0.037 0.000 2.350 111 V HA 0.194 4.309 4.120 -0.008 0.000 0.276 111 V C 0.133 176.139 176.094 -0.147 0.000 1.028 111 V CA -0.602 61.645 62.300 -0.090 0.000 0.860 111 V CB 1.493 33.267 31.823 -0.083 0.000 0.990 111 V HN 0.507 nan 8.190 nan 0.000 0.453 112 V N 7.360 127.161 119.914 -0.190 0.000 2.356 112 V HA 0.285 4.400 4.120 -0.008 0.000 0.258 112 V C 0.180 176.018 176.094 -0.427 0.000 1.065 112 V CA -0.123 62.025 62.300 -0.254 0.000 0.935 112 V CB 0.482 32.163 31.823 -0.237 0.000 1.061 112 V HN 0.585 nan 8.190 nan 0.000 0.484 113 L N 5.766 126.811 121.223 -0.297 0.000 2.292 113 L HA 0.573 4.909 4.340 -0.008 0.000 0.284 113 L C -0.470 176.310 176.870 -0.150 0.000 1.065 113 L CA -0.077 54.593 54.840 -0.282 0.000 0.806 113 L CB 1.174 43.131 42.059 -0.169 0.000 1.175 113 L HN 0.450 nan 8.230 nan 0.000 0.431 114 F N 2.192 121.952 119.950 -0.318 0.000 2.467 114 F HA 0.293 4.813 4.527 -0.011 0.000 0.336 114 F C 0.364 175.745 175.800 -0.697 0.000 1.123 114 F CA -0.872 56.774 58.000 -0.591 0.000 0.964 114 F CB 1.705 40.171 39.000 -0.890 0.000 1.136 114 F HN 0.528 nan 8.300 nan 0.000 0.447 115 N N 3.728 122.175 118.700 -0.421 0.000 2.546 115 N HA 0.235 4.970 4.740 -0.008 0.000 0.238 115 N C -0.446 174.815 175.510 -0.414 0.000 0.984 115 N CA -0.466 52.388 53.050 -0.327 0.000 0.935 115 N CB 0.515 38.938 38.487 -0.107 0.000 1.122 115 N HN 0.465 nan 8.380 nan 0.000 0.510 116 F N 1.525 121.293 119.950 -0.302 0.000 2.693 116 F HA 0.318 4.842 4.527 -0.005 0.000 0.303 116 F C 1.695 177.096 175.800 -0.666 0.000 1.097 116 F CA -0.454 57.136 58.000 -0.684 0.000 1.330 116 F CB 0.081 38.266 39.000 -1.359 0.000 1.067 116 F HN 0.352 nan 8.300 nan 0.000 0.565 117 G N 0.033 108.791 108.800 -0.070 0.000 2.580 117 G HA2 0.181 4.136 3.960 -0.008 0.000 0.278 117 G HA3 0.181 4.136 3.960 -0.008 0.000 0.278 117 G C 0.823 175.786 174.900 0.104 0.000 1.212 117 G CA -0.465 44.728 45.100 0.156 0.000 0.939 117 G HN 0.156 nan 8.290 nan 0.000 0.513 118 K N -0.466 120.020 120.400 0.143 0.000 2.365 118 K HA 0.062 4.377 4.320 -0.008 0.000 0.197 118 K C 0.271 176.927 176.600 0.093 0.000 1.042 118 K CA 0.607 56.955 56.287 0.102 0.000 0.987 118 K CB 0.221 32.783 32.500 0.104 0.000 0.779 118 K HN 0.356 nan 8.250 nan 0.000 0.484 119 E N 1.788 122.061 120.200 0.120 0.000 2.214 119 E HA 0.081 4.427 4.350 -0.008 0.000 0.274 119 E C -0.641 176.028 176.600 0.114 0.000 0.977 119 E CA -0.522 55.945 56.400 0.112 0.000 0.827 119 E CB 1.362 31.143 29.700 0.136 0.000 1.130 119 E HN 0.136 nan 8.360 nan 0.000 0.394 120 K N 1.076 121.529 120.400 0.087 0.000 2.380 120 K HA 0.158 4.473 4.320 -0.008 0.000 0.267 120 K C -0.610 176.074 176.600 0.140 0.000 0.990 120 K CA -0.044 56.298 56.287 0.092 0.000 0.946 120 K CB 0.508 33.038 32.500 0.050 0.000 0.937 120 K HN 0.389 nan 8.250 nan 0.000 0.491 121 F N 1.603 121.541 119.950 -0.021 0.000 2.449 121 F HA 0.221 4.747 4.527 -0.002 0.000 0.342 121 F C -0.581 175.204 175.800 -0.025 0.000 1.127 121 F CA -0.821 57.150 58.000 -0.049 0.000 0.975 121 F CB 1.524 40.497 39.000 -0.045 0.000 1.146 121 F HN 0.520 nan 8.300 nan 0.000 0.444 122 E N 5.789 125.575 120.200 -0.691 0.000 2.167 122 E HA 0.275 4.620 4.350 -0.008 0.000 0.284 122 E C -0.839 175.339 176.600 -0.704 0.000 1.016 122 E CA -0.403 55.701 56.400 -0.493 0.000 0.817 122 E CB 2.018 31.530 29.700 -0.315 0.000 1.080 122 E HN 0.338 nan 8.360 nan 0.000 0.397 123 V N 4.396 124.135 119.914 -0.291 0.000 2.394 123 V HA 0.230 4.346 4.120 -0.008 0.000 0.282 123 V C 0.399 176.488 176.094 -0.008 0.000 1.031 123 V CA -0.688 61.551 62.300 -0.101 0.000 0.881 123 V CB 1.253 33.171 31.823 0.158 0.000 0.982 123 V HN 0.365 nan 8.190 nan 0.000 0.451 124 K N 3.139 123.527 120.400 -0.020 0.000 2.156 124 K HA 0.389 4.704 4.320 -0.008 0.000 0.254 124 K C -0.082 176.550 176.600 0.054 0.000 0.950 124 K CA -0.939 55.351 56.287 0.006 0.000 0.849 124 K CB 1.782 34.269 32.500 -0.021 0.000 1.100 124 K HN 0.590 nan 8.250 nan 0.000 0.434 125 K N 0.351 120.773 120.400 0.037 0.000 2.530 125 K HA -0.076 4.239 4.320 -0.008 0.000 0.280 125 K C 0.648 177.285 176.600 0.063 0.000 1.004 125 K CA 1.616 57.920 56.287 0.029 0.000 1.071 125 K CB -0.073 32.401 32.500 -0.043 0.000 0.876 125 K HN 0.818 nan 8.250 nan 0.000 0.487 126 G N 3.179 112.050 108.800 0.118 0.000 2.175 126 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.244 126 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.244 126 G C -0.420 174.647 174.900 0.279 0.000 0.982 126 G CA 0.177 45.402 45.100 0.208 0.000 0.641 126 G HN 0.716 nan 8.290 nan 0.000 0.527 127 D N 0.590 121.078 120.400 0.148 0.000 2.350 127 D HA 0.420 5.055 4.640 -0.008 0.000 0.249 127 D C 0.918 177.193 176.300 -0.041 0.000 1.119 127 D CA -0.091 53.946 54.000 0.061 0.000 0.886 127 D CB 0.531 41.357 40.800 0.043 0.000 1.195 127 D HN 0.299 nan 8.370 nan 0.000 0.437 128 R N 2.205 122.587 120.500 -0.198 0.000 2.220 128 R HA 0.174 4.509 4.340 -0.008 0.000 0.340 128 R C 0.447 176.667 176.300 -0.132 0.000 1.076 128 R CA -0.225 55.656 56.100 -0.365 0.000 0.920 128 R CB 0.257 30.269 30.300 -0.481 0.000 1.062 128 R HN 0.392 nan 8.270 nan 0.000 0.469 129 I N -0.978 119.543 120.570 -0.081 0.000 4.154 129 I HA 0.468 4.633 4.170 -0.008 0.000 0.334 129 I C 0.229 176.322 176.117 -0.040 0.000 1.371 129 I CA -0.418 60.882 61.300 -0.000 0.000 1.110 129 I CB 0.691 38.732 38.000 0.069 0.000 1.085 129 I HN 0.421 nan 8.210 nan 0.000 0.398 130 A N 0.870 123.649 122.820 -0.069 0.000 2.483 130 A HA 0.793 5.108 4.320 -0.008 0.000 0.294 130 A C -1.743 175.801 177.584 -0.066 0.000 1.077 130 A CA -0.556 51.441 52.037 -0.066 0.000 0.633 130 A CB 0.823 19.783 19.000 -0.067 0.000 1.318 130 A HN 0.363 nan 8.150 nan 0.000 0.455 131 Q N -0.288 119.482 119.800 -0.049 0.000 2.421 131 Q HA 0.786 5.121 4.340 -0.008 0.000 0.280 131 Q C -1.952 174.039 176.000 -0.015 0.000 1.085 131 Q CA -0.841 54.943 55.803 -0.031 0.000 0.807 131 Q CB 2.050 30.762 28.738 -0.043 0.000 1.405 131 Q HN 0.986 nan 8.270 nan 0.000 0.419 132 L N 2.432 123.667 121.223 0.021 0.000 2.305 132 L HA 0.579 4.914 4.340 -0.008 0.000 0.284 132 L C -1.511 175.370 176.870 0.017 0.000 1.013 132 L CA -0.509 54.342 54.840 0.019 0.000 0.819 132 L CB 1.402 43.487 42.059 0.044 0.000 1.227 132 L HN 0.717 nan 8.230 nan 0.000 0.417 133 I N 4.375 124.914 120.570 -0.053 0.000 2.404 133 I HA 0.257 4.423 4.170 -0.008 0.000 0.293 133 I C -0.453 175.572 176.117 -0.152 0.000 0.992 133 I CA -0.549 60.699 61.300 -0.087 0.000 1.149 133 I CB 1.557 39.487 38.000 -0.116 0.000 1.315 133 I HN 0.556 nan 8.210 nan 0.000 0.446 134 C N 5.687 124.929 119.300 -0.096 0.000 2.262 134 C HA 0.148 4.603 4.460 -0.008 0.000 0.413 134 C C 0.599 175.485 174.990 -0.174 0.000 1.019 134 C CA -0.718 58.228 59.018 -0.120 0.000 1.320 134 C CB -1.804 25.925 27.740 -0.019 0.000 1.657 134 C HN 0.545 nan 8.230 nan 0.000 0.510 135 E N 2.412 122.407 120.200 -0.341 0.000 2.257 135 E HA 0.125 4.471 4.350 -0.008 0.000 0.278 135 E C 0.164 176.656 176.600 -0.180 0.000 1.049 135 E CA 0.083 56.302 56.400 -0.300 0.000 0.876 135 E CB 0.818 30.221 29.700 -0.495 0.000 1.035 135 E HN 0.607 nan 8.360 nan 0.000 0.419 136 R N 2.832 123.262 120.500 -0.117 0.000 2.389 136 R HA 0.382 4.717 4.340 -0.008 0.000 0.295 136 R C 0.480 176.692 176.300 -0.147 0.000 1.075 136 R CA -0.031 56.006 56.100 -0.105 0.000 1.005 136 R CB 0.244 30.473 30.300 -0.118 0.000 0.987 136 R HN 0.493 nan 8.270 nan 0.000 0.452 137 I N -1.430 119.044 120.570 -0.160 0.000 2.969 137 I HA 0.494 4.660 4.170 -0.008 0.000 0.307 137 I C -0.756 175.172 176.117 -0.314 0.000 1.149 137 I CA -1.232 59.915 61.300 -0.256 0.000 1.008 137 I CB 1.718 39.597 38.000 -0.201 0.000 1.232 137 I HN 0.286 nan 8.210 nan 0.000 0.435 138 F N 1.800 121.679 119.950 -0.118 0.000 2.371 138 F HA 0.391 4.913 4.527 -0.008 0.000 0.329 138 F C -0.562 175.107 175.800 -0.219 0.000 1.107 138 F CA -0.384 57.573 58.000 -0.072 0.000 1.137 138 F CB 0.897 39.885 39.000 -0.019 0.000 1.214 138 F HN 0.350 nan 8.300 nan 0.000 0.536 139 Y N 2.295 122.742 120.300 0.245 0.000 2.960 139 Y HA 0.290 4.835 4.550 -0.008 0.000 0.343 139 Y C -1.875 174.083 175.900 0.097 0.000 1.106 139 Y CA -2.147 56.033 58.100 0.133 0.000 1.221 139 Y CB -0.509 38.009 38.460 0.098 0.000 1.232 139 Y HN 0.304 nan 8.280 nan 0.000 0.577 140 P HA 0.222 nan 4.420 nan 0.000 0.276 140 P C -0.633 176.709 177.300 0.071 0.000 1.244 140 P CA -0.615 62.532 63.100 0.079 0.000 0.801 140 P CB 1.411 33.127 31.700 0.027 0.000 1.006 141 E N 0.412 120.636 120.200 0.039 0.000 2.338 141 E HA 0.283 4.628 4.350 -0.008 0.000 0.272 141 E C -0.142 176.469 176.600 0.018 0.000 1.029 141 E CA -0.233 56.185 56.400 0.030 0.000 0.872 141 E CB 0.383 30.093 29.700 0.018 0.000 1.015 141 E HN 0.383 nan 8.360 nan 0.000 0.417 142 I N 1.936 122.519 120.570 0.021 0.000 2.428 142 I HA 0.150 4.315 4.170 -0.008 0.000 0.289 142 I C -0.582 175.540 176.117 0.008 0.000 1.019 142 I CA 0.083 61.391 61.300 0.014 0.000 1.351 142 I CB 0.799 38.809 38.000 0.017 0.000 1.412 142 I HN 0.258 nan 8.210 nan 0.000 0.513 143 E N 6.827 127.030 120.200 0.004 0.000 2.260 143 E HA 0.228 4.573 4.350 -0.008 0.000 0.266 143 E C -1.121 175.480 176.600 0.002 0.000 0.887 143 E CA -0.786 55.615 56.400 0.002 0.000 0.777 143 E CB 1.665 31.364 29.700 -0.002 0.000 1.205 143 E HN 0.762 nan 8.360 nan 0.000 0.414 144 E N 2.210 122.412 120.200 0.003 0.000 2.289 144 E HA 0.484 4.830 4.350 -0.008 0.000 0.278 144 E C -0.030 176.572 176.600 0.002 0.000 1.032 144 E CA -0.422 55.980 56.400 0.004 0.000 0.854 144 E CB 1.175 30.877 29.700 0.005 0.000 1.046 144 E HN 0.511 nan 8.360 nan 0.000 0.409 145 V N 0.195 120.110 119.914 0.002 0.000 3.126 145 V HA 0.527 4.642 4.120 -0.008 0.000 0.314 145 V C 0.980 177.076 176.094 0.002 0.000 1.138 145 V CA 0.075 62.376 62.300 0.002 0.000 1.034 145 V CB 0.704 32.528 31.823 0.000 0.000 1.075 145 V HN 0.817 nan 8.190 nan 0.000 0.442 146 Q N 0.588 120.389 119.800 0.002 0.000 2.046 146 Q HA 0.598 4.933 4.340 -0.008 0.000 0.200 146 Q C 1.094 177.096 176.000 0.003 0.000 0.975 146 Q CA 1.976 57.780 55.803 0.002 0.000 0.836 146 Q CB -0.385 28.354 28.738 0.002 0.000 0.896 146 Q HN 2.289 nan 8.270 nan 0.000 0.428 147 A N -1.749 121.073 122.820 0.003 0.000 2.609 147 A HA 0.716 5.031 4.320 -0.008 0.000 0.291 147 A C -1.230 176.356 177.584 0.003 0.000 1.096 147 A CA -0.605 51.434 52.037 0.004 0.000 0.684 147 A CB 0.987 19.989 19.000 0.004 0.000 1.282 147 A HN 0.466 nan 8.150 nan 0.000 0.412 148 L N 0.865 122.091 121.223 0.004 0.000 2.332 148 L HA 0.456 4.791 4.340 -0.008 0.000 0.269 148 L C -0.168 176.705 176.870 0.004 0.000 1.016 148 L CA -1.154 53.689 54.840 0.004 0.000 0.809 148 L CB 1.362 43.425 42.059 0.005 0.000 1.280 148 L HN 0.915 nan 8.230 nan 0.000 0.447 149 D N -0.665 119.737 120.400 0.003 0.000 2.368 149 D HA 0.236 4.871 4.640 -0.008 0.000 0.240 149 D C -0.205 176.097 176.300 0.004 0.000 1.169 149 D CA -0.219 53.783 54.000 0.003 0.000 0.906 149 D CB 0.233 41.034 40.800 0.002 0.000 1.187 149 D HN 0.599 nan 8.370 nan 0.000 0.435 150 D N -0.902 119.501 120.400 0.004 0.000 2.304 150 D HA 0.549 5.184 4.640 -0.008 0.000 0.247 150 D C 0.516 176.820 176.300 0.005 0.000 1.089 150 D CA -0.134 53.869 54.000 0.006 0.000 0.910 150 D CB 0.621 41.424 40.800 0.005 0.000 1.199 150 D HN 0.685 nan 8.370 nan 0.000 0.426 151 T N -2.656 111.902 114.554 0.006 0.000 2.907 151 T HA 0.459 4.804 4.350 -0.008 0.000 0.290 151 T C 0.876 175.580 174.700 0.006 0.000 1.066 151 T CA -0.389 61.714 62.100 0.006 0.000 1.012 151 T CB 1.818 70.689 68.868 0.006 0.000 1.184 151 T HN 0.269 nan 8.240 nan 0.000 0.522 152 E N 0.565 120.768 120.200 0.005 0.000 2.051 152 E HA -0.110 4.235 4.350 -0.008 0.000 0.192 152 E C 2.255 178.858 176.600 0.006 0.000 0.991 152 E CA 1.535 57.938 56.400 0.005 0.000 0.799 152 E CB -0.243 29.459 29.700 0.003 0.000 0.748 152 E HN 0.677 nan 8.360 nan 0.000 0.449 153 R N -0.404 120.099 120.500 0.005 0.000 2.096 153 R HA -0.139 4.196 4.340 -0.008 0.000 0.240 153 R C 1.577 177.884 176.300 0.012 0.000 1.139 153 R CA 1.638 57.742 56.100 0.006 0.000 0.952 153 R CB -0.676 29.625 30.300 0.002 0.000 0.854 153 R HN 0.294 nan 8.270 nan 0.000 0.436 154 G N -0.674 108.133 108.800 0.012 0.000 2.629 154 G HA2 -0.459 3.496 3.960 -0.008 0.000 0.313 154 G HA3 -0.459 3.496 3.960 -0.008 0.000 0.313 154 G C 0.583 175.497 174.900 0.023 0.000 1.217 154 G CA 1.095 46.204 45.100 0.016 0.000 0.994 154 G HN 0.651 nan 8.290 nan 0.000 0.549 155 S N 0.980 116.698 115.700 0.029 0.000 2.572 155 S HA 0.525 4.990 4.470 -0.008 0.000 0.228 155 S C 1.234 175.870 174.600 0.060 0.000 0.963 155 S CA 0.920 59.147 58.200 0.045 0.000 0.939 155 S CB 0.320 63.545 63.200 0.042 0.000 0.804 155 S HN 1.952 nan 8.310 nan 0.000 0.480 156 G N 0.332 109.159 108.800 0.045 0.000 2.272 156 G HA2 0.488 4.444 3.960 -0.008 0.000 0.247 156 G HA3 0.488 4.444 3.960 -0.008 0.000 0.247 156 G C 0.193 175.124 174.900 0.053 0.000 1.272 156 G CA 0.151 45.281 45.100 0.049 0.000 0.921 156 G HN 0.758 nan 8.290 nan 0.000 0.495 157 G N 0.136 108.994 108.800 0.097 0.000 2.619 157 G HA2 0.540 4.495 3.960 -0.008 0.000 0.305 157 G HA3 0.540 4.495 3.960 -0.008 0.000 0.305 157 G C -0.323 174.665 174.900 0.147 0.000 1.330 157 G CA -0.809 44.322 45.100 0.052 0.000 0.789 157 G HN 0.808 nan 8.290 nan 0.000 0.487 158 F N -0.049 119.900 119.950 -0.001 0.000 3.004 158 F HA -0.097 4.425 4.527 -0.009 0.000 0.264 158 F C 1.799 177.598 175.800 -0.003 0.000 0.979 158 F CA 1.844 59.843 58.000 -0.002 0.000 0.896 158 F CB -1.154 37.844 39.000 -0.002 0.000 0.813 158 F HN 2.081 nan 8.300 nan 0.000 0.804 159 G N -0.936 107.902 108.800 0.062 0.000 2.141 159 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.231 159 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.231 159 G C 1.069 175.994 174.900 0.042 0.000 0.984 159 G CA 0.723 45.850 45.100 0.045 0.000 0.660 159 G HN 1.299 nan 8.290 nan 0.000 0.525 160 S N -0.106 115.622 115.700 0.048 0.000 2.419 160 S HA -0.139 4.326 4.470 -0.008 0.000 0.235 160 S C 2.281 176.893 174.600 0.020 0.000 1.019 160 S CA 2.417 60.640 58.200 0.039 0.000 0.982 160 S CB -0.691 62.534 63.200 0.043 0.000 0.789 160 S HN 1.614 nan 8.310 nan 0.000 0.490 161 T N -2.234 112.325 114.554 0.009 0.000 3.100 161 T HA 0.513 4.858 4.350 -0.008 0.000 0.253 161 T C 1.175 175.877 174.700 0.003 0.000 1.118 161 T CA 0.443 62.544 62.100 0.003 0.000 1.058 161 T CB -0.552 68.313 68.868 -0.005 0.000 0.953 161 T HN 1.412 nan 8.240 nan 0.000 0.515 162 G N 1.141 109.945 108.800 0.007 0.000 2.566 162 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.599 162 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.599 162 G C 0.046 174.948 174.900 0.003 0.000 1.292 162 G CA -0.230 44.873 45.100 0.006 0.000 0.922 162 G HN 0.219 nan 8.290 nan 0.000 0.514 163 K N 0.415 120.817 120.400 0.002 0.000 2.284 163 K HA 0.117 4.432 4.320 -0.008 0.000 0.198 163 K C 1.186 177.783 176.600 -0.004 0.000 1.048 163 K CA 1.167 57.454 56.287 -0.000 0.000 0.987 163 K CB 0.067 32.567 32.500 0.001 0.000 0.800 163 K HN 0.696 nan 8.250 nan 0.000 0.486 164 N N 0.000 118.698 118.700 -0.004 0.000 1.763 164 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 164 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 164 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667