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 3doz_1_F DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAERE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.472 174.600 -0.214 0.000 1.055 10 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 10 S CB 0.000 63.154 63.200 -0.078 0.000 0.593 11 Q N 0.555 120.229 119.800 -0.210 0.000 2.257 11 Q HA 0.527 4.913 4.340 0.077 0.000 0.255 11 Q C -1.685 174.113 176.000 -0.338 0.000 0.920 11 Q CA -0.213 55.452 55.803 -0.230 0.000 0.927 11 Q CB 1.292 29.899 28.738 -0.218 0.000 1.229 11 Q HN 0.423 nan 8.270 nan 0.000 0.433 12 F N 2.119 121.936 119.950 -0.223 0.000 2.427 12 F HA 0.397 4.967 4.527 0.072 0.000 0.346 12 F C -0.188 175.535 175.800 -0.129 0.000 1.120 12 F CA -0.552 57.456 58.000 0.014 0.000 1.033 12 F CB 0.596 39.558 39.000 -0.063 0.000 1.126 12 F HN 0.427 nan 8.300 nan 0.000 0.462 13 F N 2.399 122.616 119.950 0.444 0.000 2.364 13 F HA 0.303 4.871 4.527 0.067 0.000 0.316 13 F C 1.559 177.345 175.800 -0.023 0.000 1.133 13 F CA -0.698 57.330 58.000 0.047 0.000 1.051 13 F CB 0.253 39.205 39.000 -0.080 0.000 1.342 13 F HN 0.359 nan 8.300 nan 0.000 0.507 14 I N 1.474 122.106 120.570 0.103 0.000 2.185 14 I HA -0.290 3.926 4.170 0.077 0.000 0.246 14 I C 2.452 178.597 176.117 0.045 0.000 1.088 14 I CA 1.820 63.142 61.300 0.036 0.000 1.347 14 I CB -0.621 37.394 38.000 0.025 0.000 1.041 14 I HN 0.693 nan 8.210 nan 0.000 0.415 15 E N -0.721 119.476 120.200 -0.005 0.000 2.347 15 E HA -0.247 4.149 4.350 0.077 0.000 0.196 15 E C 1.816 178.488 176.600 0.121 0.000 1.008 15 E CA 1.567 57.967 56.400 -0.000 0.000 0.852 15 E CB -0.770 28.889 29.700 -0.069 0.000 0.783 15 E HN 0.712 nan 8.360 nan 0.000 0.505 16 H N 0.769 120.024 119.070 0.309 0.000 2.343 16 H HA 0.153 4.755 4.556 0.078 0.000 0.303 16 H C 2.356 177.974 175.328 0.484 0.000 1.068 16 H CA 1.232 57.611 56.048 0.550 0.000 1.359 16 H CB 0.133 30.258 29.762 0.605 0.000 1.402 16 H HN 0.045 nan 8.280 nan 0.000 0.515 17 I N 0.535 121.343 120.570 0.395 0.000 2.163 17 I HA -0.265 3.950 4.170 0.077 0.000 0.243 17 I C 1.707 177.906 176.117 0.137 0.000 1.085 17 I CA 0.735 62.163 61.300 0.215 0.000 1.347 17 I CB -0.136 37.867 38.000 0.005 0.000 1.044 17 I HN 0.252 nan 8.210 nan 0.000 0.408 18 L N 0.418 121.705 121.223 0.107 0.000 2.079 18 L HA -0.231 4.155 4.340 0.077 0.000 0.210 18 L C 2.459 179.342 176.870 0.021 0.000 1.081 18 L CA 1.826 56.697 54.840 0.052 0.000 0.752 18 L CB -1.272 40.817 42.059 0.050 0.000 0.896 18 L HN 0.394 nan 8.230 nan 0.000 0.433 19 Q N -1.561 118.280 119.800 0.067 0.000 2.436 19 Q HA -0.056 4.330 4.340 0.077 0.000 0.209 19 Q C 1.502 177.369 176.000 -0.221 0.000 0.965 19 Q CA 0.530 56.316 55.803 -0.029 0.000 0.910 19 Q CB 0.417 29.198 28.738 0.072 0.000 0.980 19 Q HN 0.417 nan 8.270 nan 0.000 0.491 20 I N -0.673 119.756 120.570 -0.236 0.000 3.443 20 I HA 0.082 4.298 4.170 0.077 0.000 0.277 20 I C 0.747 176.468 176.117 -0.660 0.000 1.169 20 I CA 0.397 61.395 61.300 -0.503 0.000 1.419 20 I CB -0.188 37.462 38.000 -0.582 0.000 1.331 20 I HN 0.065 nan 8.210 nan 0.000 0.458 21 L N 3.831 124.842 121.223 -0.353 0.000 2.326 21 L HA 0.199 4.585 4.340 0.077 0.000 0.278 21 L C -1.132 175.671 176.870 -0.112 0.000 1.092 21 L CA -1.104 53.582 54.840 -0.256 0.000 0.810 21 L CB 0.915 42.952 42.059 -0.037 0.000 1.153 21 L HN -0.044 nan 8.230 nan 0.000 0.439 22 P HA -0.058 nan 4.420 nan 0.000 0.231 22 P C 0.098 177.340 177.300 -0.097 0.000 1.168 22 P CA 0.483 63.509 63.100 -0.124 0.000 0.779 22 P CB 0.108 31.700 31.700 -0.180 0.000 0.844 23 H N 0.766 119.788 119.070 -0.081 0.000 2.948 23 H HA 0.238 4.841 4.556 0.078 0.000 0.351 23 H C 1.126 176.434 175.328 -0.033 0.000 1.079 23 H CA 0.751 56.766 56.048 -0.055 0.000 1.407 23 H CB 0.243 29.974 29.762 -0.051 0.000 1.373 23 H HN -0.030 nan 8.280 nan 0.000 0.605 24 R N 0.819 121.376 120.500 0.095 0.000 2.831 24 R HA 0.167 4.553 4.340 0.077 0.000 0.266 24 R C -0.990 175.363 176.300 0.087 0.000 1.051 24 R CA -1.264 54.887 56.100 0.084 0.000 0.943 24 R CB 0.904 31.241 30.300 0.061 0.000 1.228 24 R HN 0.644 nan 8.270 nan 0.000 0.467 25 Y N 4.010 124.318 120.300 0.013 0.000 2.810 25 Y HA 0.031 4.619 4.550 0.063 0.000 0.332 25 Y C -1.094 174.806 175.900 -0.001 0.000 1.243 25 Y CA -0.313 57.791 58.100 0.007 0.000 1.537 25 Y CB 0.557 39.018 38.460 0.002 0.000 1.265 25 Y HN 0.287 nan 8.280 nan 0.000 0.572 26 P HA 0.151 nan 4.420 nan 0.000 0.250 26 P C -0.359 176.723 177.300 -0.364 0.000 1.808 26 P CA 0.128 62.651 63.100 -0.961 0.000 1.117 26 P CB 0.391 31.373 31.700 -1.198 0.000 1.602 27 M N -0.262 119.239 119.600 -0.165 0.000 2.347 27 M HA 0.202 4.728 4.480 0.077 0.000 0.302 27 M C 0.064 176.379 176.300 0.026 0.000 1.051 27 M CA -0.533 54.736 55.300 -0.051 0.000 0.988 27 M CB 0.331 32.929 32.600 -0.004 0.000 1.475 27 M HN 0.016 nan 8.290 nan 0.000 0.530 28 L N 2.099 123.337 121.223 0.025 0.000 2.270 28 L HA 0.349 4.735 4.340 0.077 0.000 0.286 28 L C -0.083 176.788 176.870 0.003 0.000 1.059 28 L CA 0.392 55.244 54.840 0.020 0.000 0.839 28 L CB 0.064 42.156 42.059 0.056 0.000 1.221 28 L HN 0.215 nan 8.230 nan 0.000 0.431 29 L N 5.999 127.205 121.223 -0.028 0.000 2.984 29 L HA 0.373 4.759 4.340 0.077 0.000 0.246 29 L C -0.588 176.318 176.870 0.061 0.000 1.268 29 L CA -0.295 54.573 54.840 0.048 0.000 1.054 29 L CB 0.137 42.267 42.059 0.118 0.000 1.393 29 L HN 0.328 nan 8.230 nan 0.000 0.532 30 V N -0.988 118.917 119.914 -0.015 0.000 2.525 30 V HA 0.260 4.426 4.120 0.077 0.000 0.299 30 V C -0.017 176.013 176.094 -0.106 0.000 1.034 30 V CA -0.479 61.809 62.300 -0.020 0.000 0.863 30 V CB 2.175 33.929 31.823 -0.115 0.000 0.999 30 V HN 0.094 nan 8.190 nan 0.000 0.423 31 D N 2.678 122.965 120.400 -0.188 0.000 2.262 31 D HA 0.139 4.825 4.640 0.077 0.000 0.212 31 D C 0.865 176.947 176.300 -0.363 0.000 0.964 31 D CA 0.760 54.610 54.000 -0.250 0.000 0.875 31 D CB 0.803 41.440 40.800 -0.271 0.000 0.996 31 D HN 0.457 nan 8.370 nan 0.000 0.497 32 R N 0.026 120.185 120.500 -0.569 0.000 2.629 32 R HA 0.334 4.720 4.340 0.077 0.000 0.266 32 R C -1.775 174.252 176.300 -0.456 0.000 1.051 32 R CA -0.565 55.198 56.100 -0.562 0.000 0.895 32 R CB 1.707 31.573 30.300 -0.724 0.000 1.246 32 R HN -0.220 nan 8.270 nan 0.000 0.459 33 I N 3.573 123.932 120.570 -0.352 0.000 2.355 33 I HA 0.172 4.388 4.170 0.077 0.000 0.288 33 I C 1.378 177.429 176.117 -0.110 0.000 0.999 33 I CA -0.300 60.857 61.300 -0.238 0.000 1.163 33 I CB 1.312 39.114 38.000 -0.329 0.000 1.316 33 I HN 0.875 nan 8.210 nan 0.000 0.454 34 T N 1.288 115.812 114.554 -0.050 0.000 3.037 34 T HA 0.208 4.604 4.350 0.077 0.000 0.252 34 T C 0.525 175.230 174.700 0.010 0.000 1.073 34 T CA 0.189 62.278 62.100 -0.017 0.000 1.091 34 T CB 0.751 69.637 68.868 0.030 0.000 0.935 34 T HN 0.582 nan 8.240 nan 0.000 0.488 35 E N -0.319 119.895 120.200 0.023 0.000 2.343 35 E HA 0.601 4.997 4.350 0.077 0.000 0.278 35 E C -2.370 174.278 176.600 0.081 0.000 0.910 35 E CA -0.950 55.478 56.400 0.047 0.000 0.757 35 E CB 2.305 32.011 29.700 0.010 0.000 1.218 35 E HN 0.212 nan 8.360 nan 0.000 0.435 36 L N 2.801 124.101 121.223 0.128 0.000 2.543 36 L HA 0.400 4.786 4.340 0.077 0.000 0.265 36 L C -1.983 174.961 176.870 0.124 0.000 0.945 36 L CA 0.037 54.964 54.840 0.145 0.000 0.869 36 L CB 1.911 44.121 42.059 0.250 0.000 1.294 36 L HN 0.548 nan 8.230 nan 0.000 0.405 37 Q N 4.520 124.373 119.800 0.090 0.000 2.337 37 Q HA 0.680 5.066 4.340 0.077 0.000 0.260 37 Q C -0.346 175.692 176.000 0.063 0.000 0.982 37 Q CA -0.727 55.121 55.803 0.076 0.000 0.734 37 Q CB 2.072 30.849 28.738 0.065 0.000 1.272 37 Q HN 0.913 nan 8.270 nan 0.000 0.461 38 A N 2.724 125.579 122.820 0.057 0.000 2.608 38 A HA -0.130 4.236 4.320 0.077 0.000 0.239 38 A C 0.469 178.083 177.584 0.050 0.000 1.018 38 A CA 1.132 53.192 52.037 0.039 0.000 0.766 38 A CB -0.451 18.572 19.000 0.038 0.000 0.928 38 A HN 1.093 nan 8.150 nan 0.000 0.512 39 N N 0.448 119.182 118.700 0.057 0.000 2.713 39 N HA -0.283 4.503 4.740 0.077 0.000 0.251 39 N C 0.856 176.414 175.510 0.079 0.000 1.117 39 N CA 1.710 54.799 53.050 0.066 0.000 0.770 39 N CB -0.609 37.914 38.487 0.061 0.000 1.137 39 N HN 0.874 nan 8.380 nan 0.000 0.566 40 Q N -0.733 119.115 119.800 0.080 0.000 2.474 40 Q HA 0.212 4.598 4.340 0.077 0.000 0.191 40 Q C 0.119 176.168 176.000 0.082 0.000 0.700 40 Q CA 0.211 56.060 55.803 0.077 0.000 0.849 40 Q CB 0.685 29.461 28.738 0.064 0.000 1.232 40 Q HN 0.363 nan 8.270 nan 0.000 0.563 41 K N -0.144 120.300 120.400 0.073 0.000 2.548 41 K HA 0.683 5.049 4.320 0.077 0.000 0.282 41 K C -1.703 174.932 176.600 0.058 0.000 1.006 41 K CA -0.762 55.568 56.287 0.072 0.000 0.892 41 K CB 2.242 34.786 32.500 0.074 0.000 1.499 41 K HN 0.163 nan 8.250 nan 0.000 0.433 42 I N 1.127 121.726 120.570 0.048 0.000 2.775 42 I HA 0.408 4.624 4.170 0.077 0.000 0.295 42 I C -1.914 174.191 176.117 -0.020 0.000 1.287 42 I CA -0.956 60.359 61.300 0.025 0.000 1.029 42 I CB 2.357 40.376 38.000 0.032 0.000 1.282 42 I HN 0.490 nan 8.210 nan 0.000 0.426 43 V N 6.897 126.769 119.914 -0.069 0.000 2.487 43 V HA 0.944 5.110 4.120 0.077 0.000 0.298 43 V C -0.074 175.969 176.094 -0.084 0.000 1.028 43 V CA -0.135 62.052 62.300 -0.188 0.000 0.860 43 V CB 1.135 32.779 31.823 -0.299 0.000 0.991 43 V HN 0.884 nan 8.190 nan 0.000 0.427 44 A N 4.583 127.396 122.820 -0.012 0.000 2.567 44 A HA 1.070 5.436 4.320 0.077 0.000 0.289 44 A C -1.560 176.103 177.584 0.131 0.000 1.177 44 A CA -0.599 51.462 52.037 0.040 0.000 0.694 44 A CB 2.218 21.227 19.000 0.014 0.000 1.292 44 A HN 1.482 nan 8.150 nan 0.000 0.425 45 Y N -1.360 118.900 120.300 -0.066 0.000 2.689 45 Y HA 0.805 5.381 4.550 0.045 0.000 0.333 45 Y C -1.054 174.769 175.900 -0.128 0.000 1.208 45 Y CA -0.970 56.991 58.100 -0.233 0.000 1.055 45 Y CB 1.354 39.685 38.460 -0.215 0.000 1.304 45 Y HN 0.774 nan 8.280 nan 0.000 0.455 46 K N 2.286 122.654 120.400 -0.054 0.000 2.482 46 K HA 0.427 4.793 4.320 0.077 0.000 0.251 46 K C -1.629 174.986 176.600 0.026 0.000 0.936 46 K CA -0.779 55.482 56.287 -0.044 0.000 0.791 46 K CB 1.461 33.964 32.500 0.005 0.000 1.213 46 K HN 0.868 nan 8.250 nan 0.000 0.428 47 N N 3.251 121.989 118.700 0.064 0.000 2.530 47 N HA 0.249 5.035 4.740 0.077 0.000 0.273 47 N C -0.544 174.945 175.510 -0.036 0.000 1.173 47 N CA -0.109 52.973 53.050 0.054 0.000 0.967 47 N CB 0.621 39.167 38.487 0.099 0.000 1.109 47 N HN 0.444 nan 8.380 nan 0.000 0.453 48 I N 1.055 121.596 120.570 -0.048 0.000 2.355 48 I HA 0.246 4.462 4.170 0.077 0.000 0.288 48 I C 0.731 176.902 176.117 0.089 0.000 0.999 48 I CA -0.328 60.953 61.300 -0.032 0.000 1.163 48 I CB 0.769 38.704 38.000 -0.109 0.000 1.316 48 I HN 0.290 nan 8.210 nan 0.000 0.454 49 T N 4.235 118.903 114.554 0.190 0.000 2.916 49 T HA 0.379 4.775 4.350 0.077 0.000 0.292 49 T C 0.595 175.443 174.700 0.246 0.000 1.055 49 T CA -0.374 61.833 62.100 0.178 0.000 1.009 49 T CB 1.133 70.092 68.868 0.151 0.000 1.118 49 T HN 0.350 nan 8.240 nan 0.000 0.497 50 F N 2.975 122.930 119.950 0.008 0.000 2.293 50 F HA 0.177 4.735 4.527 0.052 0.000 0.300 50 F C 1.615 177.524 175.800 0.182 0.000 1.086 50 F CA 0.881 58.850 58.000 -0.051 0.000 1.375 50 F CB -0.091 38.854 39.000 -0.092 0.000 1.045 50 F HN 0.581 nan 8.300 nan 0.000 0.516 51 N N 1.770 120.571 118.700 0.168 0.000 2.715 51 N HA -0.032 4.754 4.740 0.077 0.000 0.254 51 N C -1.191 174.390 175.510 0.118 0.000 1.306 51 N CA 0.213 53.330 53.050 0.112 0.000 0.956 51 N CB -0.553 38.015 38.487 0.135 0.000 1.296 51 N HN 0.384 nan 8.380 nan 0.000 0.512 52 E N -0.918 119.371 120.200 0.149 0.000 2.210 52 E HA 0.060 4.456 4.350 0.077 0.000 0.266 52 E C -0.154 176.453 176.600 0.011 0.000 0.883 52 E CA -0.708 55.766 56.400 0.122 0.000 0.761 52 E CB 1.544 31.321 29.700 0.127 0.000 1.156 52 E HN 0.082 nan 8.360 nan 0.000 0.412 53 D N 1.966 122.373 120.400 0.011 0.000 2.172 53 D HA -0.171 4.515 4.640 0.077 0.000 0.196 53 D C 1.656 177.879 176.300 -0.127 0.000 0.999 53 D CA 0.958 54.938 54.000 -0.032 0.000 0.856 53 D CB 0.178 40.983 40.800 0.009 0.000 0.934 53 D HN 0.313 nan 8.370 nan 0.000 0.453 54 V N -0.238 119.525 119.914 -0.252 0.000 2.546 54 V HA -0.245 3.921 4.120 0.077 0.000 0.254 54 V C 1.927 177.807 176.094 -0.357 0.000 1.076 54 V CA 1.490 63.563 62.300 -0.379 0.000 1.087 54 V CB -0.685 30.785 31.823 -0.587 0.000 0.674 54 V HN 0.203 nan 8.190 nan 0.000 0.470 55 F N 0.065 119.934 119.950 -0.135 0.000 2.699 55 F HA -0.003 4.552 4.527 0.046 0.000 0.298 55 F C 2.203 177.937 175.800 -0.110 0.000 1.154 55 F CA 0.734 58.652 58.000 -0.136 0.000 1.457 55 F CB -0.280 38.563 39.000 -0.262 0.000 1.106 55 F HN 0.259 nan 8.300 nan 0.000 0.585 56 N N 0.178 118.896 118.700 0.030 0.000 2.244 56 N HA -0.073 4.713 4.740 0.077 0.000 0.183 56 N C 1.929 177.473 175.510 0.055 0.000 1.016 56 N CA 1.376 54.450 53.050 0.041 0.000 0.866 56 N CB -0.293 38.202 38.487 0.013 0.000 0.980 56 N HN 0.307 nan 8.380 nan 0.000 0.430 57 G N -1.807 107.004 108.800 0.018 0.000 3.596 57 G HA2 -0.008 3.998 3.960 0.077 0.000 0.274 57 G HA3 -0.008 3.998 3.960 0.077 0.000 0.274 57 G C -0.138 174.728 174.900 -0.057 0.000 1.007 57 G CA -0.071 45.035 45.100 0.010 0.000 0.825 57 G HN 0.261 nan 8.290 nan 0.000 0.508 58 H N -0.127 118.826 119.070 -0.195 0.000 2.490 58 H HA 0.426 5.029 4.556 0.077 0.000 0.230 58 H C -1.507 173.642 175.328 -0.298 0.000 1.417 58 H CA -0.538 55.157 56.048 -0.588 0.000 1.449 58 H CB -0.127 29.258 29.762 -0.629 0.000 1.649 58 H HN 0.055 nan 8.280 nan 0.000 0.519 59 F N 1.173 121.192 119.950 0.114 0.000 2.611 59 F HA 0.447 5.021 4.527 0.079 0.000 0.324 59 F C -1.993 173.854 175.800 0.078 0.000 1.061 59 F CA -2.566 55.433 58.000 -0.002 0.000 0.954 59 F CB 1.034 39.974 39.000 -0.100 0.000 1.301 59 F HN 0.219 nan 8.300 nan 0.000 0.482 60 P HA 0.065 nan 4.420 nan 0.000 0.264 60 P C -0.382 177.021 177.300 0.172 0.000 1.183 60 P CA 0.821 64.033 63.100 0.186 0.000 0.763 60 P CB 0.205 31.986 31.700 0.134 0.000 0.807 61 N N -0.238 118.562 118.700 0.166 0.000 2.732 61 N HA -0.250 4.536 4.740 0.077 0.000 0.250 61 N C -0.102 175.481 175.510 0.122 0.000 1.097 61 N CA 1.689 54.812 53.050 0.122 0.000 0.812 61 N CB -1.138 37.394 38.487 0.075 0.000 1.148 61 N HN 0.392 nan 8.380 nan 0.000 0.572 62 K N -0.674 119.836 120.400 0.184 0.000 2.897 62 K HA 0.228 4.594 4.320 0.077 0.000 0.243 62 K C -3.043 173.725 176.600 0.280 0.000 1.189 62 K CA -1.375 55.024 56.287 0.187 0.000 1.032 62 K CB 1.119 33.712 32.500 0.154 0.000 1.302 62 K HN -0.141 nan 8.250 nan 0.000 0.568 63 P HA 0.163 nan 4.420 nan 0.000 0.271 63 P C -0.605 176.874 177.300 0.300 0.000 1.233 63 P CA -0.152 63.087 63.100 0.232 0.000 0.764 63 P CB 0.601 32.220 31.700 -0.134 0.000 0.825 64 I N 4.838 125.731 120.570 0.538 0.000 2.500 64 I HA 0.210 4.426 4.170 0.077 0.000 0.286 64 I C 0.029 176.462 176.117 0.528 0.000 1.063 64 I CA -1.085 60.514 61.300 0.498 0.000 1.062 64 I CB 1.099 39.379 38.000 0.465 0.000 1.223 64 I HN 0.233 nan 8.210 nan 0.000 0.435 65 F N 8.631 128.791 119.950 0.350 0.000 2.578 65 F HA 0.256 4.842 4.527 0.099 0.000 0.381 65 F C -1.739 173.918 175.800 -0.239 0.000 1.069 65 F CA -1.325 56.694 58.000 0.032 0.000 1.231 65 F CB 0.458 39.521 39.000 0.104 0.000 1.086 65 F HN 0.269 nan 8.300 nan 0.000 0.564 66 P HA 0.017 nan 4.420 nan 0.000 0.261 66 P C 0.646 177.600 177.300 -0.576 0.000 1.183 66 P CA 0.664 63.162 63.100 -1.003 0.000 0.761 66 P CB 0.686 31.722 31.700 -1.107 0.000 0.785 67 G N 3.048 111.537 108.800 -0.519 0.000 2.442 67 G HA2 -0.261 3.745 3.960 0.077 0.000 0.219 67 G HA3 -0.261 3.745 3.960 0.077 0.000 0.219 67 G C 1.341 176.063 174.900 -0.296 0.000 1.141 67 G CA 1.077 45.747 45.100 -0.716 0.000 0.763 67 G HN 0.498 nan 8.290 nan 0.000 0.554 68 V N -1.082 118.682 119.914 -0.251 0.000 2.626 68 V HA 0.058 4.224 4.120 0.077 0.000 0.252 68 V C 2.524 178.562 176.094 -0.093 0.000 1.067 68 V CA 1.330 63.573 62.300 -0.095 0.000 1.081 68 V CB -0.421 31.318 31.823 -0.140 0.000 0.686 68 V HN 0.333 nan 8.190 nan 0.000 0.468 69 L N -0.753 120.340 121.223 -0.217 0.000 2.418 69 L HA 0.146 4.532 4.340 0.077 0.000 0.218 69 L C 2.461 179.430 176.870 0.165 0.000 1.125 69 L CA 0.871 55.614 54.840 -0.160 0.000 0.835 69 L CB -0.287 41.416 42.059 -0.594 0.000 0.953 69 L HN 0.277 nan 8.230 nan 0.000 0.454 70 I N -0.842 119.874 120.570 0.243 0.000 2.233 70 I HA -0.213 4.003 4.170 0.077 0.000 0.243 70 I C 2.430 178.744 176.117 0.328 0.000 1.093 70 I CA 0.882 62.440 61.300 0.431 0.000 1.380 70 I CB -0.201 38.062 38.000 0.437 0.000 1.067 70 I HN -0.026 nan 8.210 nan 0.000 0.413 71 V N 0.917 120.999 119.914 0.279 0.000 2.332 71 V HA -0.291 3.875 4.120 0.077 0.000 0.248 71 V C 2.519 178.739 176.094 0.210 0.000 1.055 71 V CA 2.184 64.627 62.300 0.239 0.000 1.038 71 V CB -0.669 31.285 31.823 0.218 0.000 0.651 71 V HN 0.441 nan 8.190 nan 0.000 0.450 72 E N 1.036 121.337 120.200 0.168 0.000 2.110 72 E HA -0.125 4.271 4.350 0.077 0.000 0.193 72 E C 2.185 178.778 176.600 -0.010 0.000 0.988 72 E CA 1.596 58.100 56.400 0.172 0.000 0.804 72 E CB -0.731 29.031 29.700 0.103 0.000 0.745 72 E HN 0.480 nan 8.360 nan 0.000 0.458 73 G N 0.092 108.847 108.800 -0.076 0.000 2.408 73 G HA2 -0.222 3.783 3.960 0.077 0.000 0.217 73 G HA3 -0.222 3.783 3.960 0.077 0.000 0.217 73 G C 1.585 175.870 174.900 -1.025 0.000 1.150 73 G CA 0.927 45.748 45.100 -0.464 0.000 0.776 73 G HN 0.260 nan 8.290 nan 0.000 0.542 74 M N 0.763 119.990 119.600 -0.621 0.000 2.175 74 M HA 0.082 4.608 4.480 0.077 0.000 0.264 74 M C 3.012 179.178 176.300 -0.222 0.000 1.063 74 M CA 1.227 56.295 55.300 -0.386 0.000 1.119 74 M CB -0.136 32.463 32.600 -0.001 0.000 1.377 74 M HN 0.294 nan 8.290 nan 0.000 0.415 75 A N 0.153 122.895 122.820 -0.129 0.000 1.898 75 A HA -0.192 4.174 4.320 0.077 0.000 0.216 75 A C 2.015 179.465 177.584 -0.223 0.000 1.181 75 A CA 1.471 53.408 52.037 -0.166 0.000 0.620 75 A CB -0.634 18.253 19.000 -0.188 0.000 0.819 75 A HN 0.537 nan 8.150 nan 0.000 0.442 76 Q N -0.300 119.339 119.800 -0.269 0.000 2.084 76 Q HA -0.113 4.273 4.340 0.077 0.000 0.202 76 Q C 2.462 178.337 176.000 -0.208 0.000 0.978 76 Q CA 1.641 57.260 55.803 -0.307 0.000 0.844 76 Q CB -0.209 28.260 28.738 -0.448 0.000 0.898 76 Q HN 0.647 nan 8.270 nan 0.000 0.426 77 S N 0.438 115.982 115.700 -0.260 0.000 2.365 77 S HA -0.173 4.343 4.470 0.077 0.000 0.225 77 S C 1.948 176.510 174.600 -0.064 0.000 1.039 77 S CA 1.304 59.408 58.200 -0.160 0.000 1.033 77 S CB -0.653 62.443 63.200 -0.174 0.000 0.887 77 S HN 0.654 nan 8.310 nan 0.000 0.447 78 G N 0.831 109.579 108.800 -0.087 0.000 2.443 78 G HA2 0.018 4.024 3.960 0.077 0.000 0.219 78 G HA3 0.018 4.024 3.960 0.077 0.000 0.219 78 G C 1.377 176.206 174.900 -0.118 0.000 1.131 78 G CA 0.863 45.921 45.100 -0.071 0.000 0.775 78 G HN 0.561 nan 8.290 nan 0.000 0.547 79 G N 0.561 109.315 108.800 -0.077 0.000 2.421 79 G HA2 -0.212 3.794 3.960 0.077 0.000 0.216 79 G HA3 -0.212 3.794 3.960 0.077 0.000 0.216 79 G C 1.587 176.567 174.900 0.133 0.000 1.171 79 G CA 0.816 45.928 45.100 0.019 0.000 0.775 79 G HN 0.360 nan 8.290 nan 0.000 0.543 80 F N 0.552 120.449 119.950 -0.088 0.000 2.171 80 F HA -0.005 4.573 4.527 0.084 0.000 0.300 80 F C 2.248 177.946 175.800 -0.170 0.000 1.090 80 F CA 1.099 59.017 58.000 -0.137 0.000 1.293 80 F CB 0.001 38.872 39.000 -0.215 0.000 1.013 80 F HN 0.125 nan 8.300 nan 0.000 0.486 81 L N 0.356 121.560 121.223 -0.031 0.000 2.156 81 L HA 0.051 4.437 4.340 0.077 0.000 0.208 81 L C 2.318 178.877 176.870 -0.519 0.000 1.095 81 L CA 1.869 56.606 54.840 -0.173 0.000 0.770 81 L CB -1.391 40.610 42.059 -0.096 0.000 0.914 81 L HN 0.131 nan 8.230 nan 0.000 0.439 82 A N -0.803 121.584 122.820 -0.721 0.000 1.855 82 A HA -0.159 4.206 4.320 0.077 0.000 0.215 82 A C 2.096 179.120 177.584 -0.933 0.000 1.191 82 A CA 1.713 52.905 52.037 -1.408 0.000 0.613 82 A CB -1.074 17.100 19.000 -1.376 0.000 0.829 82 A HN 0.392 nan 8.150 nan 0.000 0.442 83 F N 1.340 120.923 119.950 -0.611 0.000 2.065 83 F HA -0.235 4.339 4.527 0.079 0.000 0.298 83 F C 3.055 178.624 175.800 -0.385 0.000 1.112 83 F CA 2.219 59.994 58.000 -0.374 0.000 1.212 83 F CB -1.109 37.708 39.000 -0.304 0.000 0.975 83 F HN 0.383 nan 8.300 nan 0.000 0.476 84 T N -3.266 111.105 114.554 -0.304 0.000 2.746 84 T HA -0.179 4.217 4.350 0.077 0.000 0.267 84 T C 2.087 176.666 174.700 -0.202 0.000 1.039 84 T CA 1.577 63.517 62.100 -0.268 0.000 1.142 84 T CB -0.960 67.682 68.868 -0.376 0.000 0.866 84 T HN 0.154 nan 8.240 nan 0.000 0.444 85 S N 1.233 116.762 115.700 -0.285 0.000 2.419 85 S HA 0.062 4.578 4.470 0.077 0.000 0.233 85 S C 1.777 176.251 174.600 -0.211 0.000 1.016 85 S CA 0.628 58.714 58.200 -0.191 0.000 0.974 85 S CB -0.425 62.677 63.200 -0.163 0.000 0.786 85 S HN 0.223 nan 8.310 nan 0.000 0.492 86 L N -0.481 120.482 121.223 -0.433 0.000 2.145 86 L HA 0.202 4.588 4.340 0.077 0.000 0.201 86 L C 1.085 177.517 176.870 -0.730 0.000 1.075 86 L CA 1.432 55.824 54.840 -0.747 0.000 0.773 86 L CB -0.367 40.808 42.059 -1.473 0.000 0.936 86 L HN 0.464 nan 8.230 nan 0.000 0.451 87 W N -1.023 120.246 121.300 -0.051 0.000 2.324 87 W HA 0.561 5.265 4.660 0.075 0.000 0.316 87 W C 0.922 177.429 176.519 -0.020 0.000 0.927 87 W CA 0.360 57.688 57.345 -0.028 0.000 1.438 87 W CB -0.895 28.542 29.460 -0.037 0.000 1.085 87 W HN 0.190 nan 8.180 nan 0.000 0.532 88 G N 1.935 110.807 108.800 0.120 0.000 2.693 88 G HA2 -0.326 3.680 3.960 0.077 0.000 0.226 88 G HA3 -0.326 3.680 3.960 0.077 0.000 0.226 88 G C -0.900 174.073 174.900 0.122 0.000 1.354 88 G CA -0.542 44.628 45.100 0.117 0.000 0.873 88 G HN 0.071 nan 8.290 nan 0.000 0.562 89 F N 2.592 122.568 119.950 0.043 0.000 2.619 89 F HA 0.437 5.009 4.527 0.074 0.000 0.350 89 F C 0.556 176.390 175.800 0.058 0.000 1.259 89 F CA -0.009 58.012 58.000 0.036 0.000 1.204 89 F CB 0.282 39.357 39.000 0.125 0.000 1.556 89 F HN 0.344 nan 8.300 nan 0.000 0.650 90 D N 6.930 127.247 120.400 -0.137 0.000 2.458 90 D HA 0.235 4.921 4.640 0.077 0.000 0.258 90 D C -1.999 174.172 176.300 -0.214 0.000 1.134 90 D CA -1.902 52.045 54.000 -0.087 0.000 0.915 90 D CB 1.534 42.333 40.800 -0.001 0.000 1.028 90 D HN 0.207 nan 8.370 nan 0.000 0.508 91 P HA -0.138 nan 4.420 nan 0.000 0.216 91 P C 1.203 178.414 177.300 -0.149 0.000 1.150 91 P CA 0.824 63.778 63.100 -0.243 0.000 0.843 91 P CB 0.510 32.129 31.700 -0.135 0.000 0.787 92 E N -0.394 119.742 120.200 -0.106 0.000 2.077 92 E HA -0.167 4.229 4.350 0.077 0.000 0.193 92 E C 1.883 178.399 176.600 -0.140 0.000 0.989 92 E CA 1.044 57.386 56.400 -0.096 0.000 0.800 92 E CB -0.395 29.264 29.700 -0.069 0.000 0.746 92 E HN 0.166 nan 8.360 nan 0.000 0.452 93 I N 0.673 121.128 120.570 -0.193 0.000 2.233 93 I HA -0.199 4.017 4.170 0.077 0.000 0.243 93 I C 2.636 178.605 176.117 -0.247 0.000 1.093 93 I CA 0.722 61.837 61.300 -0.308 0.000 1.380 93 I CB -0.481 37.198 38.000 -0.535 0.000 1.067 93 I HN 0.163 nan 8.210 nan 0.000 0.413 94 A N 2.452 125.178 122.820 -0.157 0.000 1.869 94 A HA -0.316 4.050 4.320 0.077 0.000 0.218 94 A C 2.288 179.830 177.584 -0.070 0.000 1.203 94 A CA 2.720 54.726 52.037 -0.052 0.000 0.638 94 A CB -0.963 17.912 19.000 -0.209 0.000 0.831 94 A HN 0.578 nan 8.150 nan 0.000 0.450 95 K N -1.475 118.859 120.400 -0.110 0.000 2.366 95 K HA -0.190 4.175 4.320 0.077 0.000 0.202 95 K C 1.494 178.054 176.600 -0.067 0.000 1.045 95 K CA 1.936 58.171 56.287 -0.087 0.000 0.934 95 K CB -0.629 31.825 32.500 -0.078 0.000 0.746 95 K HN 0.350 nan 8.250 nan 0.000 0.470 96 T N -0.677 113.833 114.554 -0.073 0.000 3.044 96 T HA 0.125 4.521 4.350 0.077 0.000 0.250 96 T C 0.016 174.695 174.700 -0.035 0.000 1.081 96 T CA 0.060 62.120 62.100 -0.066 0.000 1.040 96 T CB 0.194 69.002 68.868 -0.101 0.000 0.962 96 T HN 0.141 nan 8.240 nan 0.000 0.506 97 K N 1.012 121.420 120.400 0.013 0.000 2.210 97 K HA 0.740 5.106 4.320 0.077 0.000 0.236 97 K C -0.150 176.497 176.600 0.078 0.000 1.016 97 K CA -0.838 55.492 56.287 0.070 0.000 0.913 97 K CB 1.250 33.835 32.500 0.141 0.000 1.141 97 K HN 0.325 nan 8.250 nan 0.000 0.462 98 I N -3.708 116.895 120.570 0.055 0.000 3.279 98 I HA 0.646 4.862 4.170 0.077 0.000 0.315 98 I C -1.178 174.918 176.117 -0.036 0.000 1.187 98 I CA -1.346 59.918 61.300 -0.061 0.000 0.953 98 I CB 2.163 40.017 38.000 -0.244 0.000 1.279 98 I HN 0.090 nan 8.210 nan 0.000 0.465 99 V N 2.223 122.053 119.914 -0.141 0.000 2.531 99 V HA 0.459 4.625 4.120 0.077 0.000 0.301 99 V C -1.245 174.746 176.094 -0.172 0.000 1.034 99 V CA -0.397 61.872 62.300 -0.052 0.000 0.865 99 V CB 1.445 33.337 31.823 0.116 0.000 0.995 99 V HN 0.574 nan 8.190 nan 0.000 0.424 100 Y N 3.030 123.347 120.300 0.027 0.000 2.360 100 Y HA 0.565 5.162 4.550 0.078 0.000 0.337 100 Y C -0.099 175.835 175.900 0.056 0.000 1.039 100 Y CA -0.569 57.568 58.100 0.063 0.000 1.109 100 Y CB 1.754 40.251 38.460 0.061 0.000 1.201 100 Y HN 0.549 nan 8.280 nan 0.000 0.458 101 F N 3.550 123.635 119.950 0.225 0.000 2.456 101 F HA 0.180 4.751 4.527 0.074 0.000 0.358 101 F C 0.801 176.680 175.800 0.132 0.000 1.095 101 F CA 0.339 58.427 58.000 0.147 0.000 1.216 101 F CB 0.862 39.928 39.000 0.111 0.000 1.125 101 F HN 0.609 nan 8.300 nan 0.000 0.549 102 M N 1.108 120.900 119.600 0.320 0.000 2.999 102 M HA 0.124 4.650 4.480 0.077 0.000 0.246 102 M C 0.079 176.499 176.300 0.201 0.000 1.478 102 M CA 0.523 55.946 55.300 0.206 0.000 1.243 102 M CB 0.579 33.256 32.600 0.129 0.000 1.213 102 M HN 0.613 nan 8.290 nan 0.000 0.564 103 T N -0.852 113.846 114.554 0.241 0.000 2.894 103 T HA 0.732 5.128 4.350 0.077 0.000 0.309 103 T C -0.935 173.909 174.700 0.240 0.000 1.208 103 T CA -0.810 61.401 62.100 0.186 0.000 1.016 103 T CB 2.228 71.164 68.868 0.114 0.000 1.192 103 T HN 0.093 nan 8.240 nan 0.000 0.491 104 I N 1.289 121.953 120.570 0.156 0.000 2.619 104 I HA 0.721 4.937 4.170 0.077 0.000 0.292 104 I C -1.329 174.834 176.117 0.077 0.000 1.100 104 I CA -0.593 60.794 61.300 0.146 0.000 1.043 104 I CB 2.368 40.417 38.000 0.082 0.000 1.239 104 I HN 0.753 nan 8.210 nan 0.000 0.420 105 D N 4.356 124.794 120.400 0.064 0.000 2.648 105 D HA 0.310 4.996 4.640 0.077 0.000 0.244 105 D C -1.018 175.289 176.300 0.011 0.000 1.244 105 D CA -0.358 53.661 54.000 0.031 0.000 0.772 105 D CB 1.521 42.342 40.800 0.035 0.000 1.379 105 D HN 0.393 nan 8.370 nan 0.000 0.428 106 K N -0.361 120.034 120.400 -0.009 0.000 3.071 106 K HA -0.116 4.250 4.320 0.077 0.000 0.265 106 K C -0.070 176.490 176.600 -0.068 0.000 1.060 106 K CA 0.714 56.985 56.287 -0.027 0.000 0.767 106 K CB -2.629 29.865 32.500 -0.010 0.000 1.241 106 K HN 0.404 nan 8.250 nan 0.000 0.486 107 V N -1.199 118.647 119.914 -0.112 0.000 2.509 107 V HA 0.618 4.784 4.120 0.077 0.000 0.284 107 V C 0.081 175.945 176.094 -0.383 0.000 1.047 107 V CA -0.376 61.774 62.300 -0.249 0.000 0.952 107 V CB 1.306 32.960 31.823 -0.281 0.000 0.988 107 V HN 0.316 nan 8.190 nan 0.000 0.469 108 K N 5.457 125.561 120.400 -0.492 0.000 2.513 108 K HA 0.555 4.921 4.320 0.077 0.000 0.251 108 K C -1.760 174.548 176.600 -0.485 0.000 0.939 108 K CA -0.249 55.787 56.287 -0.418 0.000 0.793 108 K CB 2.400 34.806 32.500 -0.157 0.000 1.241 108 K HN 0.680 nan 8.250 nan 0.000 0.431 109 F N 2.106 122.093 119.950 0.062 0.000 2.411 109 F HA 0.437 5.010 4.527 0.077 0.000 0.352 109 F C 1.332 177.171 175.800 0.064 0.000 1.123 109 F CA -0.701 57.343 58.000 0.073 0.000 1.044 109 F CB 1.527 40.578 39.000 0.085 0.000 1.135 109 F HN 0.378 nan 8.300 nan 0.000 0.461 110 R N 2.251 122.876 120.500 0.209 0.000 2.191 110 R HA 0.403 4.789 4.340 0.077 0.000 0.196 110 R C -0.203 176.177 176.300 0.133 0.000 0.991 110 R CA 0.433 56.614 56.100 0.135 0.000 1.075 110 R CB 0.615 30.965 30.300 0.083 0.000 1.040 110 R HN 0.476 nan 8.270 nan 0.000 0.526 111 I N 1.778 122.437 120.570 0.148 0.000 2.545 111 I HA 0.343 4.559 4.170 0.077 0.000 0.292 111 I C -2.560 173.641 176.117 0.140 0.000 1.040 111 I CA -2.757 58.615 61.300 0.121 0.000 1.068 111 I CB 2.285 40.339 38.000 0.088 0.000 1.251 111 I HN -0.273 nan 8.210 nan 0.000 0.424 112 P HA 0.182 nan 4.420 nan 0.000 0.276 112 P C -0.733 176.650 177.300 0.139 0.000 1.230 112 P CA -0.228 62.955 63.100 0.139 0.000 0.776 112 P CB 0.811 32.592 31.700 0.134 0.000 0.888 113 V N 3.534 123.552 119.914 0.173 0.000 2.481 113 V HA 0.539 4.705 4.120 0.077 0.000 0.286 113 V C 0.674 176.896 176.094 0.213 0.000 1.042 113 V CA -0.003 62.397 62.300 0.167 0.000 0.928 113 V CB 1.334 33.267 31.823 0.184 0.000 0.986 113 V HN 0.776 nan 8.190 nan 0.000 0.462 114 T N 3.052 117.689 114.554 0.139 0.000 2.865 114 T HA 0.622 5.018 4.350 0.077 0.000 0.294 114 T C -3.125 171.594 174.700 0.032 0.000 1.119 114 T CA -2.500 59.662 62.100 0.104 0.000 1.007 114 T CB 2.057 70.957 68.868 0.052 0.000 1.225 114 T HN 0.329 nan 8.240 nan 0.000 0.515 115 P HA 0.340 nan 4.420 nan 0.000 0.265 115 P C 1.087 178.379 177.300 -0.013 0.000 1.193 115 P CA 1.560 64.620 63.100 -0.065 0.000 0.765 115 P CB 0.233 31.864 31.700 -0.115 0.000 0.823 116 G N 1.699 110.504 108.800 0.008 0.000 2.232 116 G HA2 -0.166 3.840 3.960 0.077 0.000 0.226 116 G HA3 -0.166 3.840 3.960 0.077 0.000 0.226 116 G C -0.096 174.797 174.900 -0.011 0.000 0.996 116 G CA -0.366 44.733 45.100 -0.000 0.000 0.626 116 G HN 0.500 nan 8.290 nan 0.000 0.509 117 D N 0.294 120.685 120.400 -0.015 0.000 2.304 117 D HA 0.490 5.176 4.640 0.077 0.000 0.247 117 D C 0.635 176.900 176.300 -0.057 0.000 1.089 117 D CA -0.216 53.764 54.000 -0.033 0.000 0.910 117 D CB 1.016 41.801 40.800 -0.024 0.000 1.199 117 D HN 0.377 nan 8.370 nan 0.000 0.426 118 R N 2.366 122.818 120.500 -0.080 0.000 2.233 118 R HA 0.244 4.630 4.340 0.077 0.000 0.334 118 R C -0.859 175.364 176.300 -0.128 0.000 1.037 118 R CA -0.766 55.268 56.100 -0.111 0.000 0.920 118 R CB 0.038 30.214 30.300 -0.207 0.000 1.137 118 R HN 0.187 nan 8.270 nan 0.000 0.492 119 L N 4.278 125.414 121.223 -0.145 0.000 2.363 119 L HA 0.198 4.584 4.340 0.077 0.000 0.286 119 L C -0.260 176.377 176.870 -0.388 0.000 1.106 119 L CA 0.491 55.184 54.840 -0.246 0.000 0.859 119 L CB 0.714 42.582 42.059 -0.317 0.000 1.223 119 L HN 0.601 nan 8.230 nan 0.000 0.446 120 E N 4.199 124.249 120.200 -0.250 0.000 2.200 120 E HA 0.195 4.591 4.350 0.077 0.000 0.283 120 E C -1.369 175.160 176.600 -0.117 0.000 1.015 120 E CA -0.548 55.750 56.400 -0.170 0.000 0.819 120 E CB 0.581 30.295 29.700 0.023 0.000 1.081 120 E HN 0.556 nan 8.360 nan 0.000 0.397 121 Y N 2.901 123.283 120.300 0.138 0.000 2.320 121 Y HA 0.263 4.860 4.550 0.078 0.000 0.334 121 Y C 0.164 176.102 175.900 0.063 0.000 1.055 121 Y CA -0.715 57.460 58.100 0.125 0.000 1.143 121 Y CB 1.144 39.635 38.460 0.051 0.000 1.193 121 Y HN 0.425 nan 8.280 nan 0.000 0.477 122 H N 5.153 124.343 119.070 0.200 0.000 2.860 122 H HA 0.415 5.015 4.556 0.075 0.000 0.312 122 H C -1.406 173.990 175.328 0.113 0.000 0.995 122 H CA -0.638 55.485 56.048 0.125 0.000 1.311 122 H CB 1.370 31.184 29.762 0.086 0.000 1.478 122 H HN 0.514 nan 8.280 nan 0.000 0.508 123 L N 3.050 124.372 121.223 0.165 0.000 2.381 123 L HA 0.312 4.698 4.340 0.077 0.000 0.268 123 L C -0.004 176.929 176.870 0.106 0.000 0.997 123 L CA -0.628 54.289 54.840 0.127 0.000 0.818 123 L CB 2.414 44.529 42.059 0.092 0.000 1.310 123 L HN 0.648 nan 8.230 nan 0.000 0.416 124 E N 1.161 121.424 120.200 0.104 0.000 2.312 124 E HA 0.669 5.064 4.350 0.077 0.000 0.267 124 E C -1.402 175.263 176.600 0.109 0.000 0.894 124 E CA -1.012 55.447 56.400 0.098 0.000 0.773 124 E CB 2.142 31.895 29.700 0.088 0.000 1.241 124 E HN 0.185 nan 8.360 nan 0.000 0.432 125 V N 3.329 123.315 119.914 0.121 0.000 2.555 125 V HA 0.024 4.190 4.120 0.077 0.000 0.286 125 V C 0.979 177.128 176.094 0.091 0.000 1.044 125 V CA 0.071 62.457 62.300 0.143 0.000 1.026 125 V CB 0.565 32.481 31.823 0.155 0.000 0.981 125 V HN 0.721 nan 8.190 nan 0.000 0.480 126 L N 3.100 124.369 121.223 0.076 0.000 2.445 126 L HA 0.384 4.770 4.340 0.077 0.000 0.207 126 L C 0.794 177.666 176.870 0.003 0.000 1.053 126 L CA 0.474 55.337 54.840 0.039 0.000 0.841 126 L CB 0.150 42.232 42.059 0.038 0.000 1.074 126 L HN 0.671 nan 8.230 nan 0.000 0.479 127 K N 0.582 120.971 120.400 -0.019 0.000 2.598 127 K HA 0.304 4.669 4.320 0.077 0.000 0.271 127 K C -2.005 174.474 176.600 -0.202 0.000 0.947 127 K CA -0.393 55.829 56.287 -0.109 0.000 0.854 127 K CB 2.023 34.460 32.500 -0.106 0.000 1.401 127 K HN 0.243 nan 8.250 nan 0.000 0.415 128 H N -0.047 118.709 119.070 -0.524 0.000 3.046 128 H HA 0.670 5.272 4.556 0.077 0.000 0.363 128 H C -1.769 173.171 175.328 -0.646 0.000 1.203 128 H CA -0.846 54.657 56.048 -0.909 0.000 1.169 128 H CB 2.184 30.684 29.762 -2.102 0.000 1.851 128 H HN 0.659 nan 8.280 nan 0.000 0.546 129 K N 2.833 122.905 120.400 -0.546 0.000 2.589 129 K HA 0.432 4.798 4.320 0.077 0.000 0.253 129 K C 0.492 176.989 176.600 -0.172 0.000 0.974 129 K CA 0.186 56.264 56.287 -0.350 0.000 0.835 129 K CB 1.593 33.942 32.500 -0.252 0.000 1.272 129 K HN 1.177 nan 8.250 nan 0.000 0.444 130 G N 3.541 112.288 108.800 -0.089 0.000 2.622 130 G HA2 -0.340 3.666 3.960 0.077 0.000 0.307 130 G HA3 -0.340 3.666 3.960 0.077 0.000 0.307 130 G C 0.592 175.558 174.900 0.109 0.000 1.226 130 G CA 0.659 45.765 45.100 0.009 0.000 0.997 130 G HN 0.540 nan 8.290 nan 0.000 0.551 131 M N 0.501 120.172 119.600 0.118 0.000 2.495 131 M HA 0.325 4.851 4.480 0.077 0.000 0.237 131 M C 0.894 177.358 176.300 0.274 0.000 1.131 131 M CA 0.434 55.841 55.300 0.177 0.000 1.032 131 M CB -0.300 32.368 32.600 0.114 0.000 1.513 131 M HN 0.285 nan 8.290 nan 0.000 0.488 132 I N 0.080 120.754 120.570 0.174 0.000 2.325 132 I HA 0.137 4.353 4.170 0.077 0.000 0.291 132 I C -1.060 175.112 176.117 0.091 0.000 1.019 132 I CA -0.262 61.120 61.300 0.136 0.000 1.302 132 I CB 0.012 38.024 38.000 0.019 0.000 1.401 132 I HN 0.193 nan 8.210 nan 0.000 0.485 133 W N 5.034 126.320 121.300 -0.023 0.000 2.781 133 W HA 0.458 5.165 4.660 0.079 0.000 0.333 133 W C -0.001 176.513 176.519 -0.010 0.000 1.047 133 W CA -0.552 56.788 57.345 -0.009 0.000 1.236 133 W CB 1.238 30.662 29.460 -0.061 0.000 1.394 133 W HN 0.391 nan 8.180 nan 0.000 0.466 134 Q N 3.503 123.391 119.800 0.147 0.000 2.368 134 Q HA 0.598 4.984 4.340 0.077 0.000 0.263 134 Q C -0.873 175.203 176.000 0.127 0.000 1.009 134 Q CA -0.497 55.370 55.803 0.107 0.000 0.818 134 Q CB 1.268 30.032 28.738 0.043 0.000 1.239 134 Q HN 0.480 nan 8.270 nan 0.000 0.464 135 V N 0.401 120.391 119.914 0.128 0.000 2.960 135 V HA 1.061 5.227 4.120 0.077 0.000 0.315 135 V C -0.124 176.024 176.094 0.091 0.000 1.087 135 V CA -0.418 61.953 62.300 0.119 0.000 0.982 135 V CB 1.767 33.663 31.823 0.122 0.000 1.039 135 V HN 0.727 nan 8.190 nan 0.000 0.437 136 G N -0.897 107.956 108.800 0.087 0.000 2.690 136 G HA2 0.942 4.948 3.960 0.077 0.000 0.291 136 G HA3 0.942 4.948 3.960 0.077 0.000 0.291 136 G C -0.386 174.568 174.900 0.089 0.000 1.403 136 G CA -0.041 45.106 45.100 0.079 0.000 0.864 136 G HN 1.839 nan 8.290 nan 0.000 0.480 137 G N -1.224 107.629 108.800 0.087 0.000 2.398 137 G HA2 0.685 4.691 3.960 0.077 0.000 0.251 137 G HA3 0.685 4.691 3.960 0.077 0.000 0.251 137 G C -0.374 174.587 174.900 0.103 0.000 1.277 137 G CA 1.067 46.230 45.100 0.105 0.000 0.927 137 G HN 1.892 nan 8.290 nan 0.000 0.477 138 T N -2.446 112.189 114.554 0.136 0.000 2.865 138 T HA 0.900 5.296 4.350 0.077 0.000 0.294 138 T C -0.483 174.336 174.700 0.197 0.000 1.119 138 T CA 0.234 62.404 62.100 0.117 0.000 1.007 138 T CB 1.744 70.629 68.868 0.029 0.000 1.225 138 T HN 2.239 nan 8.240 nan 0.000 0.515 139 A N 0.947 123.871 122.820 0.173 0.000 2.343 139 A HA 0.751 5.117 4.320 0.077 0.000 0.316 139 A C -0.585 177.055 177.584 0.094 0.000 1.104 139 A CA -0.773 51.381 52.037 0.196 0.000 0.768 139 A CB 1.189 20.341 19.000 0.254 0.000 1.213 139 A HN 0.798 nan 8.150 nan 0.000 0.456 140 Q N 0.559 120.392 119.800 0.056 0.000 2.394 140 Q HA 0.669 5.055 4.340 0.077 0.000 0.273 140 Q C -1.426 174.567 176.000 -0.012 0.000 1.089 140 Q CA -0.916 54.889 55.803 0.004 0.000 0.812 140 Q CB 3.006 31.711 28.738 -0.054 0.000 1.353 140 Q HN 0.480 nan 8.270 nan 0.000 0.438 141 V N 2.053 121.959 119.914 -0.013 0.000 2.482 141 V HA 0.152 4.318 4.120 0.077 0.000 0.295 141 V C -0.499 175.579 176.094 -0.026 0.000 1.026 141 V CA -0.500 61.784 62.300 -0.026 0.000 0.856 141 V CB 1.453 33.271 31.823 -0.008 0.000 1.001 141 V HN 0.954 nan 8.190 nan 0.000 0.424 142 D N 4.470 124.846 120.400 -0.041 0.000 2.699 142 D HA -0.161 4.524 4.640 0.077 0.000 0.239 142 D C 1.274 177.557 176.300 -0.028 0.000 1.136 142 D CA 1.997 55.975 54.000 -0.037 0.000 0.668 142 D CB -1.048 39.735 40.800 -0.029 0.000 1.060 142 D HN 1.580 nan 8.370 nan 0.000 0.429 143 G N -0.341 108.441 108.800 -0.030 0.000 2.189 143 G HA2 -0.372 3.634 3.960 0.077 0.000 0.267 143 G HA3 -0.372 3.634 3.960 0.077 0.000 0.267 143 G C 0.392 175.268 174.900 -0.040 0.000 0.975 143 G CA 0.842 45.922 45.100 -0.034 0.000 0.644 143 G HN 0.639 nan 8.290 nan 0.000 0.537 144 K N -0.125 120.257 120.400 -0.029 0.000 2.164 144 K HA 0.589 4.955 4.320 0.077 0.000 0.258 144 K C 0.163 176.752 176.600 -0.018 0.000 0.951 144 K CA -0.922 55.353 56.287 -0.020 0.000 0.844 144 K CB 2.603 35.102 32.500 -0.003 0.000 1.099 144 K HN -0.022 nan 8.250 nan 0.000 0.435 145 V N 3.843 123.749 119.914 -0.014 0.000 2.397 145 V HA -0.036 4.130 4.120 0.077 0.000 0.262 145 V C 1.054 177.171 176.094 0.038 0.000 1.047 145 V CA 0.166 62.465 62.300 -0.001 0.000 1.003 145 V CB 0.841 32.659 31.823 -0.008 0.000 1.037 145 V HN 0.678 nan 8.190 nan 0.000 0.480 146 V N 4.551 124.503 119.914 0.063 0.000 2.951 146 V HA 0.345 4.511 4.120 0.077 0.000 0.255 146 V C 0.871 177.065 176.094 0.166 0.000 1.088 146 V CA 1.477 63.843 62.300 0.110 0.000 1.109 146 V CB 0.256 32.146 31.823 0.112 0.000 0.724 146 V HN 0.974 nan 8.190 nan 0.000 0.471 147 A N -0.008 122.896 122.820 0.141 0.000 2.590 147 A HA 0.665 5.031 4.320 0.077 0.000 0.294 147 A C -1.158 176.464 177.584 0.064 0.000 1.046 147 A CA -0.675 51.439 52.037 0.129 0.000 0.684 147 A CB 1.102 20.283 19.000 0.303 0.000 1.279 147 A HN 0.308 nan 8.150 nan 0.000 0.415 148 E N 0.416 120.602 120.200 -0.024 0.000 2.343 148 E HA 0.876 5.271 4.350 0.077 0.000 0.270 148 E C -0.419 176.150 176.600 -0.051 0.000 0.895 148 E CA -0.686 55.708 56.400 -0.010 0.000 0.767 148 E CB 2.325 32.015 29.700 -0.017 0.000 1.248 148 E HN 1.991 nan 8.360 nan 0.000 0.440 149 A N 1.491 124.314 122.820 0.005 0.000 2.540 149 A HA 0.575 4.940 4.320 0.077 0.000 0.291 149 A C -1.675 175.937 177.584 0.047 0.000 1.083 149 A CA -0.908 51.133 52.037 0.007 0.000 0.650 149 A CB 1.659 20.675 19.000 0.028 0.000 1.292 149 A HN 0.644 nan 8.150 nan 0.000 0.435 150 E N -0.546 119.689 120.200 0.059 0.000 2.331 150 E HA 0.595 4.991 4.350 0.077 0.000 0.275 150 E C -1.722 174.944 176.600 0.111 0.000 0.895 150 E CA -0.681 55.764 56.400 0.075 0.000 0.753 150 E CB 2.557 32.289 29.700 0.054 0.000 1.216 150 E HN 0.989 nan 8.360 nan 0.000 0.434 151 L N -1.047 120.247 121.223 0.119 0.000 2.518 151 L HA 0.650 5.036 4.340 0.077 0.000 0.257 151 L C -1.351 175.583 176.870 0.106 0.000 0.980 151 L CA -0.827 54.108 54.840 0.158 0.000 0.837 151 L CB 1.942 44.146 42.059 0.241 0.000 1.410 151 L HN 0.363 nan 8.230 nan 0.000 0.410 152 K N 1.580 122.047 120.400 0.113 0.000 2.376 152 K HA 0.931 5.297 4.320 0.077 0.000 0.257 152 K C -1.220 175.410 176.600 0.050 0.000 0.939 152 K CA -0.346 55.993 56.287 0.088 0.000 0.809 152 K CB 1.929 34.482 32.500 0.088 0.000 1.121 152 K HN 1.060 nan 8.250 nan 0.000 0.425 153 A N 3.878 126.712 122.820 0.022 0.000 2.435 153 A HA 0.768 5.134 4.320 0.077 0.000 0.296 153 A C -1.398 176.228 177.584 0.071 0.000 1.147 153 A CA -0.931 51.086 52.037 -0.034 0.000 0.775 153 A CB 1.640 20.519 19.000 -0.202 0.000 1.340 153 A HN 0.779 nan 8.150 nan 0.000 0.427 154 M N 1.449 121.101 119.600 0.086 0.000 2.263 154 M HA 0.561 5.086 4.480 0.077 0.000 0.295 154 M C -1.954 174.410 176.300 0.106 0.000 1.028 154 M CA -0.439 54.932 55.300 0.119 0.000 0.921 154 M CB 1.060 33.740 32.600 0.134 0.000 1.601 154 M HN 0.630 nan 8.290 nan 0.000 0.440 155 I N 4.134 124.721 120.570 0.029 0.000 2.395 155 I HA 0.601 4.817 4.170 0.077 0.000 0.289 155 I C -0.045 176.117 176.117 0.075 0.000 1.023 155 I CA -0.220 61.056 61.300 -0.041 0.000 1.350 155 I CB 1.461 39.291 38.000 -0.283 0.000 1.409 155 I HN 0.836 nan 8.210 nan 0.000 0.507 156 A N 5.919 128.807 122.820 0.113 0.000 2.515 156 A HA 0.554 4.919 4.320 0.077 0.000 0.296 156 A C -0.712 176.931 177.584 0.098 0.000 1.094 156 A CA -0.705 51.419 52.037 0.145 0.000 0.718 156 A CB 1.443 20.608 19.000 0.274 0.000 1.307 156 A HN 0.553 nan 8.150 nan 0.000 0.408 157 E N 0.336 120.581 120.200 0.075 0.000 2.392 157 E HA 0.083 4.479 4.350 0.077 0.000 0.264 157 E C 0.513 177.143 176.600 0.051 0.000 1.024 157 E CA 0.016 56.437 56.400 0.036 0.000 0.903 157 E CB 0.875 30.587 29.700 0.020 0.000 0.963 157 E HN 0.608 nan 8.360 nan 0.000 0.432 158 R N 2.301 122.814 120.500 0.021 0.000 2.328 158 R HA -0.028 4.358 4.340 0.077 0.000 0.200 158 R C 0.151 176.463 176.300 0.021 0.000 0.983 158 R CA 0.096 56.208 56.100 0.019 0.000 1.062 158 R CB 0.102 30.397 30.300 -0.010 0.000 0.956 158 R HN 0.642 nan 8.270 nan 0.000 0.479 159 E N 0.000 120.211 120.200 0.019 0.000 2.725 159 E HA 0.000 4.396 4.350 0.077 0.000 0.291 159 E CA 0.000 56.408 56.400 0.013 0.000 0.976 159 E CB 0.000 29.713 29.700 0.022 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440