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 1ykb_1_B DATA FIRST_RESID 38 DATA SEQUENCE SHcRLDKSNF QQPYITNRTF MLAKEASLAD NNTDVRLIGE KLFHGVSMSE DATA SEQUENCE RcYLMKQVLN FTLEEVLFPQ SDRFQPYMQE VVPFLARLSN RLSTcHIEGD DATA SEQUENCE DLHIQRNVQK LKDTVKKLGE SGEIKAIGEL DLLFMSLRNA cI 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 38 S HA 0.000 nan 4.470 nan 0.000 0.327 38 S C 0.000 174.555 174.600 -0.074 0.000 1.055 38 S CA 0.000 58.105 58.200 -0.159 0.000 1.107 38 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 39 H N -2.220 116.880 119.070 0.049 0.000 3.014 39 H HA 0.612 5.168 4.556 0.001 0.000 0.337 39 H C -1.402 173.950 175.328 0.041 0.000 1.320 39 H CA -1.130 54.946 56.048 0.046 0.000 1.128 39 H CB -0.070 29.714 29.762 0.036 0.000 1.862 39 H HN 0.625 nan 8.280 nan 0.000 0.536 40 c N 3.173 121.905 118.600 0.221 0.000 2.158 40 c HA 0.746 5.317 4.570 0.001 0.000 0.350 40 c C 0.121 174.238 174.090 0.044 0.000 1.064 40 c CA -0.057 56.350 56.329 0.132 0.000 1.507 40 c CB -2.246 40.338 42.510 0.125 0.000 1.934 40 c HN 0.690 nan 8.230 nan 0.000 0.479 41 R N 3.306 123.830 120.500 0.040 0.000 2.739 41 R HA 0.493 4.834 4.340 0.001 0.000 0.266 41 R C -2.479 173.837 176.300 0.026 0.000 1.044 41 R CA -0.532 55.546 56.100 -0.037 0.000 0.885 41 R CB 0.742 30.898 30.300 -0.240 0.000 1.260 41 R HN 0.610 nan 8.270 nan 0.000 0.477 42 L N 2.013 123.269 121.223 0.056 0.000 2.381 42 L HA 0.416 4.757 4.340 0.001 0.000 0.268 42 L C -0.014 176.913 176.870 0.096 0.000 0.997 42 L CA -1.055 53.839 54.840 0.089 0.000 0.818 42 L CB 2.043 44.197 42.059 0.159 0.000 1.310 42 L HN 0.634 nan 8.230 nan 0.000 0.416 43 D N 2.423 122.862 120.400 0.064 0.000 2.390 43 D HA 0.001 4.642 4.640 0.001 0.000 0.249 43 D C 0.912 177.283 176.300 0.118 0.000 1.144 43 D CA -0.218 53.822 54.000 0.066 0.000 0.880 43 D CB 1.485 42.310 40.800 0.042 0.000 1.182 43 D HN 0.645 nan 8.370 nan 0.000 0.451 44 K N 1.325 121.803 120.400 0.130 0.000 2.293 44 K HA -0.202 4.119 4.320 0.001 0.000 0.204 44 K C 1.508 178.219 176.600 0.186 0.000 1.045 44 K CA 1.607 58.007 56.287 0.188 0.000 0.933 44 K CB -0.209 32.358 32.500 0.111 0.000 0.736 44 K HN 0.303 nan 8.250 nan 0.000 0.463 45 S N 0.781 116.545 115.700 0.106 0.000 2.447 45 S HA -0.090 4.381 4.470 0.001 0.000 0.233 45 S C 1.669 176.303 174.600 0.057 0.000 1.006 45 S CA 0.709 58.956 58.200 0.079 0.000 0.957 45 S CB -0.372 62.857 63.200 0.048 0.000 0.773 45 S HN 0.344 nan 8.310 nan 0.000 0.507 46 N N 1.042 119.732 118.700 -0.016 0.000 2.289 46 N HA 0.001 4.741 4.740 0.001 0.000 0.184 46 N C -0.124 175.233 175.510 -0.256 0.000 1.016 46 N CA 1.031 53.946 53.050 -0.225 0.000 0.872 46 N CB -0.263 37.912 38.487 -0.520 0.000 0.973 46 N HN 0.543 nan 8.380 nan 0.000 0.433 47 F N 0.189 120.243 119.950 0.175 0.000 2.837 47 F HA 0.312 4.840 4.527 0.001 0.000 0.298 47 F C 1.202 177.090 175.800 0.146 0.000 1.161 47 F CA -0.171 57.944 58.000 0.190 0.000 1.353 47 F CB 0.558 39.586 39.000 0.046 0.000 0.951 47 F HN -0.155 nan 8.300 nan 0.000 0.508 48 Q N -0.611 119.315 119.800 0.211 0.000 2.113 48 Q HA 0.075 4.416 4.340 0.001 0.000 0.225 48 Q C 0.505 176.555 176.000 0.085 0.000 0.786 48 Q CA -0.219 55.670 55.803 0.143 0.000 0.989 48 Q CB 0.937 29.747 28.738 0.120 0.000 1.174 48 Q HN 0.391 nan 8.270 nan 0.000 0.470 49 Q N 1.841 121.684 119.800 0.072 0.000 2.333 49 Q HA -0.045 4.295 4.340 0.001 0.000 0.299 49 Q C -1.786 174.195 176.000 -0.032 0.000 1.067 49 Q CA -0.854 54.961 55.803 0.019 0.000 0.943 49 Q CB 0.599 29.354 28.738 0.028 0.000 1.233 49 Q HN -0.101 nan 8.270 nan 0.000 0.401 50 P HA -0.275 nan 4.420 nan 0.000 0.246 50 P C -0.373 176.948 177.300 0.035 0.000 0.850 50 P CA 2.034 65.136 63.100 0.004 0.000 1.109 50 P CB -0.211 31.466 31.700 -0.038 0.000 0.744 51 Y N -2.751 117.525 120.300 -0.040 0.000 2.833 51 Y HA 0.420 4.971 4.550 0.001 0.000 0.339 51 Y C 1.388 177.226 175.900 -0.103 0.000 1.032 51 Y CA -0.629 57.436 58.100 -0.058 0.000 1.450 51 Y CB -0.765 37.674 38.460 -0.035 0.000 1.296 51 Y HN -0.019 nan 8.280 nan 0.000 0.535 52 I N 1.039 121.457 120.570 -0.252 0.000 2.252 52 I HA -0.209 3.962 4.170 0.001 0.000 0.245 52 I C 1.717 177.631 176.117 -0.337 0.000 1.102 52 I CA 1.479 62.545 61.300 -0.389 0.000 1.385 52 I CB -0.624 36.951 38.000 -0.708 0.000 1.064 52 I HN 0.471 nan 8.210 nan 0.000 0.414 53 T N 1.345 115.752 114.554 -0.244 0.000 2.684 53 T HA -0.168 4.182 4.350 0.001 0.000 0.267 53 T C 1.796 176.404 174.700 -0.153 0.000 1.036 53 T CA 1.459 63.392 62.100 -0.277 0.000 1.148 53 T CB -0.295 68.511 68.868 -0.103 0.000 0.863 53 T HN 0.294 nan 8.240 nan 0.000 0.436 54 N N 0.856 119.503 118.700 -0.089 0.000 2.069 54 N HA -0.081 4.660 4.740 0.001 0.000 0.191 54 N C 2.126 177.635 175.510 -0.002 0.000 1.031 54 N CA 0.995 54.017 53.050 -0.047 0.000 0.852 54 N CB -0.166 38.324 38.487 0.005 0.000 1.018 54 N HN 0.209 nan 8.380 nan 0.000 0.423 55 R N 0.403 120.921 120.500 0.029 0.000 2.083 55 R HA -0.048 4.292 4.340 0.001 0.000 0.237 55 R C 2.162 178.418 176.300 -0.073 0.000 1.137 55 R CA 1.204 57.327 56.100 0.037 0.000 0.951 55 R CB -1.481 28.873 30.300 0.090 0.000 0.851 55 R HN 0.308 nan 8.270 nan 0.000 0.434 56 T N 1.141 115.615 114.554 -0.133 0.000 2.720 56 T HA -0.105 4.245 4.350 0.001 0.000 0.268 56 T C 1.668 176.265 174.700 -0.173 0.000 1.037 56 T CA 1.290 63.273 62.100 -0.194 0.000 1.144 56 T CB -0.269 68.353 68.868 -0.410 0.000 0.864 56 T HN 0.071 nan 8.240 nan 0.000 0.444 57 F N 0.728 120.514 119.950 -0.274 0.000 2.206 57 F HA 0.060 4.588 4.527 0.002 0.000 0.298 57 F C 2.370 178.014 175.800 -0.260 0.000 1.090 57 F CA 0.632 58.499 58.000 -0.222 0.000 1.323 57 F CB -0.456 38.441 39.000 -0.172 0.000 1.028 57 F HN 0.060 nan 8.300 nan 0.000 0.492 58 M N -0.848 118.658 119.600 -0.157 0.000 2.117 58 M HA -0.148 4.332 4.480 0.001 0.000 0.262 58 M C 2.325 178.233 176.300 -0.653 0.000 1.065 58 M CA 1.208 56.249 55.300 -0.431 0.000 1.114 58 M CB -1.287 30.948 32.600 -0.608 0.000 1.361 58 M HN 0.209 nan 8.290 nan 0.000 0.408 59 L N 0.741 121.630 121.223 -0.557 0.000 2.017 59 L HA -0.087 4.253 4.340 0.001 0.000 0.208 59 L C 2.461 179.106 176.870 -0.375 0.000 1.073 59 L CA 2.269 56.873 54.840 -0.394 0.000 0.745 59 L CB -1.138 40.820 42.059 -0.168 0.000 0.894 59 L HN 0.251 nan 8.230 nan 0.000 0.432 60 A N -0.811 121.812 122.820 -0.328 0.000 1.902 60 A HA -0.249 4.072 4.320 0.001 0.000 0.217 60 A C 2.380 179.801 177.584 -0.271 0.000 1.181 60 A CA 2.015 53.863 52.037 -0.314 0.000 0.623 60 A CB -0.532 18.254 19.000 -0.356 0.000 0.818 60 A HN 0.505 nan 8.150 nan 0.000 0.443 61 K N -0.849 119.410 120.400 -0.234 0.000 2.057 61 K HA -0.182 4.139 4.320 0.001 0.000 0.207 61 K C 2.175 178.686 176.600 -0.149 0.000 1.049 61 K CA 1.564 57.756 56.287 -0.158 0.000 0.931 61 K CB -0.098 32.331 32.500 -0.119 0.000 0.714 61 K HN 0.503 nan 8.250 nan 0.000 0.440 62 E N 0.959 121.042 120.200 -0.194 0.000 2.017 62 E HA -0.156 4.194 4.350 0.001 0.000 0.193 62 E C 1.743 178.240 176.600 -0.172 0.000 0.997 62 E CA 1.766 58.109 56.400 -0.095 0.000 0.804 62 E CB -0.280 29.427 29.700 0.012 0.000 0.757 62 E HN 0.268 nan 8.360 nan 0.000 0.448 63 A N -0.164 122.339 122.820 -0.529 0.000 1.978 63 A HA -0.161 4.160 4.320 0.001 0.000 0.220 63 A C 2.420 179.886 177.584 -0.197 0.000 1.170 63 A CA 1.848 53.525 52.037 -0.601 0.000 0.636 63 A CB -0.719 17.773 19.000 -0.847 0.000 0.810 63 A HN 0.283 nan 8.150 nan 0.000 0.448 64 S N -0.359 115.240 115.700 -0.167 0.000 2.399 64 S HA -0.058 4.413 4.470 0.001 0.000 0.231 64 S C 1.734 176.314 174.600 -0.034 0.000 1.022 64 S CA 1.130 59.276 58.200 -0.089 0.000 0.983 64 S CB -0.403 62.742 63.200 -0.091 0.000 0.803 64 S HN 0.558 nan 8.310 nan 0.000 0.480 65 L N 0.715 121.929 121.223 -0.016 0.000 2.079 65 L HA -0.119 4.222 4.340 0.001 0.000 0.210 65 L C 2.333 179.230 176.870 0.045 0.000 1.081 65 L CA 1.222 56.076 54.840 0.022 0.000 0.752 65 L CB -0.451 41.636 42.059 0.046 0.000 0.896 65 L HN 0.311 nan 8.230 nan 0.000 0.433 66 A N -1.609 121.255 122.820 0.073 0.000 2.278 66 A HA -0.044 4.276 4.320 0.001 0.000 0.212 66 A C 0.482 178.106 177.584 0.066 0.000 1.213 66 A CA -0.037 52.058 52.037 0.096 0.000 0.840 66 A CB -0.336 18.776 19.000 0.187 0.000 0.866 66 A HN 0.211 nan 8.150 nan 0.000 0.489 67 D N 0.677 121.097 120.400 0.034 0.000 2.422 67 D HA 0.108 4.749 4.640 0.001 0.000 0.227 67 D C 0.772 177.083 176.300 0.018 0.000 1.190 67 D CA -0.234 53.779 54.000 0.021 0.000 0.905 67 D CB 0.064 40.862 40.800 -0.002 0.000 1.034 67 D HN 0.300 nan 8.370 nan 0.000 0.507 68 N N 3.168 121.882 118.700 0.023 0.000 2.028 68 N HA -0.171 4.570 4.740 0.001 0.000 0.194 68 N C 0.669 176.187 175.510 0.013 0.000 1.050 68 N CA 0.644 53.705 53.050 0.019 0.000 0.848 68 N CB -0.362 38.137 38.487 0.020 0.000 1.038 68 N HN 0.386 nan 8.380 nan 0.000 0.423 69 N N 1.350 120.057 118.700 0.012 0.000 2.406 69 N HA 0.008 4.748 4.740 0.001 0.000 0.265 69 N C -0.298 175.215 175.510 0.004 0.000 1.203 69 N CA 0.523 53.578 53.050 0.008 0.000 0.945 69 N CB 0.672 39.164 38.487 0.009 0.000 1.165 69 N HN 0.102 nan 8.380 nan 0.000 0.485 70 T N 1.505 116.060 114.554 0.002 0.000 3.043 70 T HA 0.122 4.473 4.350 0.001 0.000 0.272 70 T C 0.097 174.796 174.700 -0.002 0.000 0.990 70 T CA -0.127 61.972 62.100 -0.002 0.000 0.897 70 T CB 0.237 69.103 68.868 -0.003 0.000 1.111 70 T HN 0.393 nan 8.240 nan 0.000 0.529 71 D N 0.928 121.328 120.400 -0.001 0.000 2.349 71 D HA 0.113 4.754 4.640 0.001 0.000 0.224 71 D C 0.078 176.376 176.300 -0.003 0.000 1.029 71 D CA 0.394 54.393 54.000 -0.001 0.000 0.879 71 D CB 0.393 41.194 40.800 0.001 0.000 0.906 71 D HN 0.244 nan 8.370 nan 0.000 0.528 72 V N 1.524 121.436 119.914 -0.004 0.000 2.444 72 V HA 0.418 4.539 4.120 0.001 0.000 0.294 72 V C 0.003 176.090 176.094 -0.012 0.000 1.022 72 V CA -0.991 61.304 62.300 -0.008 0.000 0.850 72 V CB 1.897 33.716 31.823 -0.006 0.000 0.992 72 V HN -0.096 nan 8.190 nan 0.000 0.426 73 R N 3.628 124.118 120.500 -0.017 0.000 2.664 73 R HA 0.648 4.989 4.340 0.001 0.000 0.286 73 R C 0.281 176.563 176.300 -0.031 0.000 0.967 73 R CA -0.673 55.414 56.100 -0.020 0.000 0.933 73 R CB 2.198 32.489 30.300 -0.016 0.000 1.146 73 R HN 0.612 nan 8.270 nan 0.000 0.468 74 L N 1.119 122.322 121.223 -0.033 0.000 2.356 74 L HA 0.360 4.701 4.340 0.001 0.000 0.193 74 L C 0.735 177.567 176.870 -0.063 0.000 1.087 74 L CA 0.558 55.369 54.840 -0.047 0.000 0.817 74 L CB 0.134 42.174 42.059 -0.033 0.000 1.035 74 L HN 0.372 nan 8.230 nan 0.000 0.482 75 I N 0.254 120.798 120.570 -0.043 0.000 2.365 75 I HA 0.505 4.676 4.170 0.001 0.000 0.291 75 I C 0.317 176.439 176.117 0.010 0.000 1.004 75 I CA -0.148 61.132 61.300 -0.035 0.000 1.311 75 I CB 1.200 39.197 38.000 -0.005 0.000 1.401 75 I HN 0.185 nan 8.210 nan 0.000 0.491 76 G N 4.281 113.106 108.800 0.041 0.000 2.317 76 G HA2 -0.001 3.959 3.960 0.001 0.000 0.293 76 G HA3 -0.001 3.959 3.960 0.001 0.000 0.293 76 G C 0.215 175.218 174.900 0.171 0.000 1.287 76 G CA -0.308 44.854 45.100 0.103 0.000 0.850 76 G HN 0.545 nan 8.290 nan 0.000 0.515 77 E N 0.384 120.672 120.200 0.147 0.000 2.108 77 E HA -0.260 4.091 4.350 0.001 0.000 0.203 77 E C 1.981 178.590 176.600 0.016 0.000 1.022 77 E CA 2.026 58.528 56.400 0.170 0.000 0.823 77 E CB -0.270 29.502 29.700 0.121 0.000 0.744 77 E HN 0.540 nan 8.360 nan 0.000 0.456 78 K N 0.100 120.354 120.400 -0.244 0.000 2.063 78 K HA -0.173 4.148 4.320 0.001 0.000 0.208 78 K C 2.372 178.676 176.600 -0.495 0.000 1.048 78 K CA 1.213 57.070 56.287 -0.717 0.000 0.928 78 K CB -0.358 31.883 32.500 -0.432 0.000 0.713 78 K HN 0.137 nan 8.250 nan 0.000 0.442 79 L N 0.455 121.483 121.223 -0.326 0.000 2.189 79 L HA -0.155 4.186 4.340 0.001 0.000 0.214 79 L C 1.469 178.036 176.870 -0.505 0.000 1.097 79 L CA 1.696 56.270 54.840 -0.444 0.000 0.764 79 L CB -0.269 41.428 42.059 -0.604 0.000 0.900 79 L HN 0.054 nan 8.230 nan 0.000 0.436 80 F N -2.142 117.781 119.950 -0.046 0.000 2.727 80 F HA 0.159 4.687 4.527 0.002 0.000 0.302 80 F C 1.096 176.972 175.800 0.127 0.000 1.097 80 F CA -0.524 57.499 58.000 0.038 0.000 1.330 80 F CB -0.735 38.288 39.000 0.039 0.000 1.084 80 F HN 0.020 nan 8.300 nan 0.000 0.578 81 H N 0.258 119.405 119.070 0.127 0.000 3.094 81 H HA 0.169 4.725 4.556 0.001 0.000 0.320 81 H C 1.449 176.818 175.328 0.069 0.000 1.000 81 H CA 0.417 56.514 56.048 0.082 0.000 1.413 81 H CB 0.326 30.116 29.762 0.046 0.000 1.405 81 H HN 0.461 nan 8.280 nan 0.000 0.586 82 G N 2.804 111.686 108.800 0.137 0.000 2.168 82 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 82 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 82 G C -0.020 174.895 174.900 0.025 0.000 0.997 82 G CA 0.405 45.522 45.100 0.028 0.000 0.708 82 G HN 0.499 nan 8.290 nan 0.000 0.520 83 V N 1.350 121.339 119.914 0.126 0.000 2.417 83 V HA 0.676 4.797 4.120 0.001 0.000 0.291 83 V C 0.855 177.026 176.094 0.129 0.000 1.024 83 V CA -0.225 62.171 62.300 0.161 0.000 0.861 83 V CB 1.649 33.610 31.823 0.230 0.000 0.985 83 V HN 0.823 nan 8.190 nan 0.000 0.436 84 S N 5.609 121.365 115.700 0.092 0.000 2.614 84 S HA 0.329 4.800 4.470 0.001 0.000 0.265 84 S C 1.219 175.864 174.600 0.075 0.000 1.303 84 S CA -0.647 57.590 58.200 0.062 0.000 1.000 84 S CB 0.839 64.061 63.200 0.037 0.000 0.935 84 S HN 0.505 nan 8.310 nan 0.000 0.551 85 M N 1.880 121.505 119.600 0.041 0.000 2.106 85 M HA -0.112 4.369 4.480 0.001 0.000 0.259 85 M C 2.500 178.828 176.300 0.045 0.000 1.068 85 M CA 2.168 57.486 55.300 0.030 0.000 1.100 85 M CB -2.150 30.451 32.600 0.001 0.000 1.351 85 M HN 0.987 nan 8.290 nan 0.000 0.404 86 S N -0.341 115.385 115.700 0.044 0.000 2.423 86 S HA -0.115 4.356 4.470 0.001 0.000 0.231 86 S C 1.559 176.206 174.600 0.078 0.000 1.014 86 S CA 1.059 59.288 58.200 0.048 0.000 0.965 86 S CB -0.506 62.715 63.200 0.035 0.000 0.785 86 S HN 0.598 nan 8.310 nan 0.000 0.495 87 E N 0.887 121.150 120.200 0.105 0.000 2.385 87 E HA 0.122 4.472 4.350 0.001 0.000 0.194 87 E C 2.194 178.912 176.600 0.197 0.000 1.013 87 E CA -0.114 56.379 56.400 0.155 0.000 0.866 87 E CB -0.055 29.748 29.700 0.172 0.000 0.832 87 E HN 0.491 nan 8.360 nan 0.000 0.500 88 R N 0.543 121.148 120.500 0.174 0.000 2.103 88 R HA -0.193 4.147 4.340 0.001 0.000 0.242 88 R C 2.539 178.934 176.300 0.159 0.000 1.142 88 R CA 1.559 57.781 56.100 0.203 0.000 0.960 88 R CB -0.721 29.701 30.300 0.203 0.000 0.858 88 R HN 0.263 nan 8.270 nan 0.000 0.439 89 c N 0.028 118.704 118.600 0.127 0.000 2.413 89 c HA -0.160 4.411 4.570 0.001 0.000 0.277 89 c C 2.503 176.657 174.090 0.106 0.000 1.265 89 c CA 0.585 56.973 56.329 0.097 0.000 1.752 89 c CB -1.066 41.492 42.510 0.080 0.000 1.998 89 c HN 0.545 nan 8.230 nan 0.000 0.489 90 Y N 1.117 121.436 120.300 0.031 0.000 2.200 90 Y HA -0.070 4.481 4.550 0.002 0.000 0.290 90 Y C 2.166 178.071 175.900 0.008 0.000 1.137 90 Y CA 2.050 60.159 58.100 0.015 0.000 1.163 90 Y CB -0.733 37.744 38.460 0.027 0.000 0.988 90 Y HN 0.350 nan 8.280 nan 0.000 0.518 91 L N -0.227 121.019 121.223 0.038 0.000 1.989 91 L HA -0.264 4.077 4.340 0.001 0.000 0.211 91 L C 2.051 178.839 176.870 -0.135 0.000 1.071 91 L CA 2.104 56.902 54.840 -0.071 0.000 0.749 91 L CB -0.778 41.283 42.059 0.004 0.000 0.890 91 L HN 0.209 nan 8.230 nan 0.000 0.431 92 M N -0.263 119.304 119.600 -0.056 0.000 2.279 92 M HA -0.199 4.282 4.480 0.001 0.000 0.264 92 M C 2.205 178.460 176.300 -0.075 0.000 1.062 92 M CA 1.495 56.768 55.300 -0.044 0.000 1.099 92 M CB -1.346 31.268 32.600 0.023 0.000 1.394 92 M HN 0.416 nan 8.290 nan 0.000 0.426 93 K N 0.005 120.330 120.400 -0.126 0.000 2.026 93 K HA -0.185 4.136 4.320 0.001 0.000 0.208 93 K C 1.904 178.392 176.600 -0.187 0.000 1.048 93 K CA 1.144 57.338 56.287 -0.155 0.000 0.929 93 K CB 0.138 32.507 32.500 -0.219 0.000 0.713 93 K HN 0.252 nan 8.250 nan 0.000 0.439 94 Q N 0.488 120.119 119.800 -0.281 0.000 2.084 94 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 94 Q C 2.302 178.246 176.000 -0.093 0.000 0.978 94 Q CA 1.270 56.942 55.803 -0.219 0.000 0.844 94 Q CB -0.482 28.090 28.738 -0.277 0.000 0.898 94 Q HN 0.206 nan 8.270 nan 0.000 0.426 95 V N 1.274 121.133 119.914 -0.092 0.000 2.427 95 V HA -0.217 3.904 4.120 0.001 0.000 0.248 95 V C 2.318 178.434 176.094 0.037 0.000 1.051 95 V CA 1.378 63.664 62.300 -0.024 0.000 1.048 95 V CB -0.641 31.142 31.823 -0.067 0.000 0.666 95 V HN 0.222 nan 8.190 nan 0.000 0.456 96 L N 0.970 122.188 121.223 -0.008 0.000 2.056 96 L HA -0.142 4.199 4.340 0.001 0.000 0.207 96 L C 2.262 179.110 176.870 -0.037 0.000 1.078 96 L CA 2.097 56.931 54.840 -0.011 0.000 0.749 96 L CB -1.105 40.946 42.059 -0.014 0.000 0.901 96 L HN 0.368 nan 8.230 nan 0.000 0.433 97 N N -0.505 118.176 118.700 -0.032 0.000 2.069 97 N HA -0.291 4.450 4.740 0.001 0.000 0.191 97 N C 2.061 177.553 175.510 -0.029 0.000 1.031 97 N CA 1.937 54.965 53.050 -0.038 0.000 0.852 97 N CB -0.419 38.055 38.487 -0.022 0.000 1.018 97 N HN 0.468 nan 8.380 nan 0.000 0.423 98 F N 1.853 121.739 119.950 -0.106 0.000 2.102 98 F HA -0.129 4.398 4.527 0.001 0.000 0.298 98 F C 2.382 178.113 175.800 -0.115 0.000 1.105 98 F CA 1.789 59.731 58.000 -0.095 0.000 1.239 98 F CB -0.890 38.059 39.000 -0.085 0.000 0.991 98 F HN -0.015 nan 8.300 nan 0.000 0.474 99 T N 1.609 116.111 114.554 -0.086 0.000 2.720 99 T HA -0.201 4.150 4.350 0.001 0.000 0.268 99 T C 2.157 176.652 174.700 -0.341 0.000 1.037 99 T CA 1.802 63.785 62.100 -0.195 0.000 1.144 99 T CB -0.563 68.275 68.868 -0.049 0.000 0.864 99 T HN 0.236 nan 8.240 nan 0.000 0.444 100 L N 0.627 121.622 121.223 -0.380 0.000 1.988 100 L HA -0.087 4.254 4.340 0.001 0.000 0.207 100 L C 2.994 179.302 176.870 -0.938 0.000 1.071 100 L CA 1.308 55.719 54.840 -0.716 0.000 0.744 100 L CB -0.446 41.205 42.059 -0.681 0.000 0.893 100 L HN 0.191 nan 8.230 nan 0.000 0.433 101 E N -0.013 119.851 120.200 -0.560 0.000 2.051 101 E HA -0.190 4.161 4.350 0.001 0.000 0.192 101 E C 1.807 178.250 176.600 -0.260 0.000 0.991 101 E CA 1.150 57.391 56.400 -0.266 0.000 0.799 101 E CB -0.102 29.530 29.700 -0.113 0.000 0.748 101 E HN 0.506 nan 8.360 nan 0.000 0.449 102 E N 0.057 119.971 120.200 -0.478 0.000 2.474 102 E HA 0.067 4.418 4.350 0.001 0.000 0.195 102 E C 1.573 177.933 176.600 -0.400 0.000 1.039 102 E CA 0.095 56.202 56.400 -0.488 0.000 0.881 102 E CB 1.124 30.313 29.700 -0.851 0.000 0.970 102 E HN 0.067 nan 8.360 nan 0.000 0.486 103 V N -0.264 119.432 119.914 -0.364 0.000 3.177 103 V HA 0.023 4.143 4.120 0.001 0.000 0.219 103 V C 1.999 178.020 176.094 -0.120 0.000 1.344 103 V CA 0.118 62.293 62.300 -0.209 0.000 1.324 103 V CB -0.024 31.685 31.823 -0.190 0.000 1.165 103 V HN 0.052 nan 8.190 nan 0.000 0.510 104 L N -0.622 120.489 121.223 -0.188 0.000 2.044 104 L HA -0.040 4.301 4.340 0.001 0.000 0.205 104 L C 2.467 179.356 176.870 0.032 0.000 1.075 104 L CA 1.645 56.421 54.840 -0.105 0.000 0.747 104 L CB -0.572 41.374 42.059 -0.187 0.000 0.903 104 L HN 0.260 nan 8.230 nan 0.000 0.435 105 F N 0.113 120.051 119.950 -0.020 0.000 2.216 105 F HA -0.068 4.460 4.527 0.001 0.000 0.300 105 F C -0.155 175.636 175.800 -0.014 0.000 1.085 105 F CA 0.435 58.426 58.000 -0.015 0.000 1.326 105 F CB -2.365 36.619 39.000 -0.027 0.000 1.027 105 F HN 0.125 nan 8.300 nan 0.000 0.497 106 P HA -0.045 nan 4.420 nan 0.000 0.236 106 P C 1.056 178.388 177.300 0.054 0.000 1.177 106 P CA 1.018 64.161 63.100 0.072 0.000 0.773 106 P CB 0.134 31.849 31.700 0.025 0.000 0.878 107 Q N -1.436 118.407 119.800 0.071 0.000 2.171 107 Q HA 0.127 4.468 4.340 0.001 0.000 0.218 107 Q C 1.471 177.523 176.000 0.087 0.000 0.822 107 Q CA 0.236 56.082 55.803 0.071 0.000 0.987 107 Q CB 0.118 28.929 28.738 0.121 0.000 1.144 107 Q HN 0.278 nan 8.270 nan 0.000 0.494 108 S N 1.020 116.782 115.700 0.103 0.000 2.484 108 S HA -0.192 4.278 4.470 0.001 0.000 0.250 108 S C 1.120 175.760 174.600 0.066 0.000 0.995 108 S CA 1.793 60.059 58.200 0.110 0.000 0.967 108 S CB -0.271 63.005 63.200 0.126 0.000 0.752 108 S HN 0.419 nan 8.310 nan 0.000 0.517 109 D N 0.015 120.432 120.400 0.028 0.000 2.346 109 D HA 0.151 4.792 4.640 0.001 0.000 0.206 109 D C 0.995 177.267 176.300 -0.046 0.000 1.001 109 D CA 0.011 54.007 54.000 -0.007 0.000 0.871 109 D CB -0.070 40.718 40.800 -0.020 0.000 0.943 109 D HN 0.423 nan 8.370 nan 0.000 0.518 110 R N -1.079 119.375 120.500 -0.078 0.000 2.606 110 R HA 0.363 4.704 4.340 0.001 0.000 0.249 110 R C -0.420 175.810 176.300 -0.117 0.000 1.127 110 R CA -0.755 55.196 56.100 -0.247 0.000 1.133 110 R CB 0.258 30.256 30.300 -0.504 0.000 1.243 110 R HN -0.086 nan 8.270 nan 0.000 0.558 111 F N -0.229 119.755 119.950 0.056 0.000 3.019 111 F HA -0.260 4.268 4.527 0.002 0.000 0.259 111 F C -0.051 175.795 175.800 0.077 0.000 0.976 111 F CA 0.689 58.754 58.000 0.108 0.000 0.876 111 F CB -1.577 37.509 39.000 0.144 0.000 0.784 111 F HN 0.405 nan 8.300 nan 0.000 0.786 112 Q N 1.420 121.263 119.800 0.072 0.000 2.306 112 Q HA 0.270 4.611 4.340 0.001 0.000 0.241 112 Q C -0.717 175.130 176.000 -0.254 0.000 0.948 112 Q CA -1.338 54.441 55.803 -0.039 0.000 0.886 112 Q CB 0.496 29.207 28.738 -0.044 0.000 1.227 112 Q HN 0.091 nan 8.270 nan 0.000 0.457 113 P HA 0.017 nan 4.420 nan 0.000 0.261 113 P C 0.253 177.500 177.300 -0.088 0.000 1.268 113 P CA 0.421 63.406 63.100 -0.192 0.000 0.833 113 P CB 0.278 31.878 31.700 -0.167 0.000 1.231 114 Y N 0.291 120.647 120.300 0.094 0.000 2.097 114 Y HA -0.195 4.356 4.550 0.001 0.000 0.282 114 Y C 2.759 178.710 175.900 0.084 0.000 1.152 114 Y CA 1.299 59.450 58.100 0.084 0.000 1.136 114 Y CB -1.656 36.849 38.460 0.074 0.000 0.975 114 Y HN -0.111 nan 8.280 nan 0.000 0.498 115 M N 0.634 120.401 119.600 0.278 0.000 2.113 115 M HA -0.342 4.139 4.480 0.001 0.000 0.255 115 M C 1.998 178.390 176.300 0.154 0.000 1.073 115 M CA 1.954 57.378 55.300 0.207 0.000 1.091 115 M CB -0.625 32.104 32.600 0.215 0.000 1.309 115 M HN 0.341 nan 8.290 nan 0.000 0.407 116 Q N -0.794 119.078 119.800 0.121 0.000 2.234 116 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 116 Q C 1.820 177.878 176.000 0.097 0.000 0.980 116 Q CA 1.817 57.677 55.803 0.095 0.000 0.869 116 Q CB -0.229 28.546 28.738 0.062 0.000 0.912 116 Q HN 0.691 nan 8.270 nan 0.000 0.436 117 E N -0.476 119.787 120.200 0.106 0.000 2.190 117 E HA -0.050 4.301 4.350 0.001 0.000 0.191 117 E C 1.858 178.508 176.600 0.083 0.000 0.978 117 E CA 0.634 57.082 56.400 0.081 0.000 0.839 117 E CB 0.412 30.165 29.700 0.089 0.000 0.787 117 E HN 0.088 nan 8.360 nan 0.000 0.473 118 V N 0.659 120.640 119.914 0.111 0.000 2.599 118 V HA -0.132 3.989 4.120 0.001 0.000 0.245 118 V C 2.214 178.432 176.094 0.208 0.000 1.046 118 V CA 0.741 63.119 62.300 0.129 0.000 1.065 118 V CB 0.067 31.942 31.823 0.086 0.000 0.703 118 V HN 0.089 nan 8.190 nan 0.000 0.464 119 V N 0.663 120.682 119.914 0.176 0.000 2.255 119 V HA -0.163 3.958 4.120 0.001 0.000 0.247 119 V C 0.148 176.366 176.094 0.206 0.000 1.051 119 V CA 2.591 65.003 62.300 0.188 0.000 1.018 119 V CB -1.893 30.053 31.823 0.205 0.000 0.641 119 V HN 0.490 nan 8.190 nan 0.000 0.445 120 P HA -0.217 nan 4.420 nan 0.000 0.216 120 P C 1.723 179.105 177.300 0.137 0.000 1.150 120 P CA 1.632 64.819 63.100 0.146 0.000 0.843 120 P CB -0.150 31.617 31.700 0.111 0.000 0.787 121 F N 0.058 120.035 119.950 0.045 0.000 2.102 121 F HA -0.144 4.384 4.527 0.001 0.000 0.298 121 F C 1.878 177.703 175.800 0.041 0.000 1.105 121 F CA 1.457 59.474 58.000 0.028 0.000 1.239 121 F CB -0.836 38.184 39.000 0.033 0.000 0.991 121 F HN -0.252 nan 8.300 nan 0.000 0.474 122 L N -0.046 121.229 121.223 0.086 0.000 2.141 122 L HA -0.124 4.216 4.340 0.001 0.000 0.209 122 L C 2.791 179.619 176.870 -0.069 0.000 1.094 122 L CA 0.919 55.755 54.840 -0.007 0.000 0.763 122 L CB -1.149 40.997 42.059 0.144 0.000 0.908 122 L HN 0.278 nan 8.230 nan 0.000 0.437 123 A N 0.249 123.077 122.820 0.015 0.000 1.902 123 A HA -0.237 4.084 4.320 0.001 0.000 0.217 123 A C 2.447 180.016 177.584 -0.025 0.000 1.181 123 A CA 1.685 53.761 52.037 0.067 0.000 0.623 123 A CB -0.529 18.584 19.000 0.189 0.000 0.818 123 A HN 0.334 nan 8.150 nan 0.000 0.443 124 R N -0.327 120.114 120.500 -0.099 0.000 2.096 124 R HA -0.041 4.299 4.340 0.001 0.000 0.235 124 R C 1.965 178.144 176.300 -0.202 0.000 1.127 124 R CA 1.346 57.361 56.100 -0.141 0.000 0.968 124 R CB -0.381 29.817 30.300 -0.171 0.000 0.861 124 R HN 0.529 nan 8.270 nan 0.000 0.440 125 L N -0.120 120.907 121.223 -0.326 0.000 2.017 125 L HA -0.189 4.151 4.340 0.001 0.000 0.208 125 L C 2.648 179.430 176.870 -0.147 0.000 1.073 125 L CA 1.484 56.140 54.840 -0.306 0.000 0.745 125 L CB -0.599 41.226 42.059 -0.389 0.000 0.894 125 L HN 0.279 nan 8.230 nan 0.000 0.432 126 S N 0.104 115.742 115.700 -0.103 0.000 2.353 126 S HA -0.198 4.273 4.470 0.001 0.000 0.222 126 S C 1.823 176.397 174.600 -0.044 0.000 1.035 126 S CA 1.717 59.883 58.200 -0.056 0.000 1.025 126 S CB -0.242 62.940 63.200 -0.031 0.000 0.902 126 S HN 0.444 nan 8.310 nan 0.000 0.440 127 N N 1.283 119.960 118.700 -0.038 0.000 2.061 127 N HA -0.113 4.628 4.740 0.001 0.000 0.193 127 N C 1.859 177.348 175.510 -0.035 0.000 1.030 127 N CA 0.916 53.951 53.050 -0.026 0.000 0.856 127 N CB -0.660 37.813 38.487 -0.024 0.000 1.023 127 N HN 0.236 nan 8.380 nan 0.000 0.424 128 R N 1.365 121.832 120.500 -0.055 0.000 2.159 128 R HA 0.039 4.380 4.340 0.001 0.000 0.237 128 R C 1.713 178.001 176.300 -0.020 0.000 1.131 128 R CA 0.744 56.818 56.100 -0.043 0.000 0.982 128 R CB -0.615 29.641 30.300 -0.073 0.000 0.868 128 R HN 0.331 nan 8.270 nan 0.000 0.453 129 L N 0.725 121.930 121.223 -0.030 0.000 2.592 129 L HA 0.035 4.376 4.340 0.001 0.000 0.227 129 L C 1.879 178.719 176.870 -0.051 0.000 1.127 129 L CA 0.584 55.411 54.840 -0.022 0.000 0.884 129 L CB -0.136 41.909 42.059 -0.024 0.000 1.065 129 L HN 0.144 nan 8.230 nan 0.000 0.457 130 S N -1.043 114.630 115.700 -0.045 0.000 2.462 130 S HA -0.192 4.279 4.470 0.001 0.000 0.243 130 S C 1.743 176.286 174.600 -0.094 0.000 1.003 130 S CA 1.669 59.838 58.200 -0.052 0.000 0.970 130 S CB -0.791 62.403 63.200 -0.010 0.000 0.762 130 S HN 0.570 nan 8.310 nan 0.000 0.510 131 T N -1.955 112.552 114.554 -0.078 0.000 3.069 131 T HA 0.235 4.586 4.350 0.001 0.000 0.252 131 T C 0.779 175.377 174.700 -0.169 0.000 1.053 131 T CA 0.041 62.109 62.100 -0.052 0.000 0.964 131 T CB -0.992 67.897 68.868 0.035 0.000 1.005 131 T HN 0.507 nan 8.240 nan 0.000 0.532 132 c N 3.373 121.854 118.600 -0.197 0.000 2.627 132 c HA 0.520 5.091 4.570 0.001 0.000 0.404 132 c C -0.176 173.794 174.090 -0.201 0.000 1.340 132 c CA -0.303 55.983 56.329 -0.071 0.000 1.758 132 c CB -1.967 40.567 42.510 0.039 0.000 2.501 132 c HN 0.684 nan 8.230 nan 0.000 0.588 133 H N 3.621 122.776 119.070 0.143 0.000 2.977 133 H HA 0.706 5.262 4.556 0.001 0.000 0.350 133 H C -0.242 174.945 175.328 -0.235 0.000 1.238 133 H CA -0.634 55.402 56.048 -0.021 0.000 1.124 133 H CB 1.508 31.262 29.762 -0.013 0.000 1.866 133 H HN 0.777 nan 8.280 nan 0.000 0.550 134 I N -1.343 119.016 120.570 -0.352 0.000 2.892 134 I HA 0.410 4.581 4.170 0.001 0.000 0.306 134 I C 0.790 176.804 176.117 -0.171 0.000 1.078 134 I CA -0.897 60.227 61.300 -0.294 0.000 1.032 134 I CB 2.563 40.291 38.000 -0.453 0.000 1.229 134 I HN 0.689 nan 8.210 nan 0.000 0.435 135 E N 3.781 123.925 120.200 -0.094 0.000 2.045 135 E HA 0.110 4.461 4.350 0.001 0.000 0.190 135 E C 1.195 177.763 176.600 -0.053 0.000 0.968 135 E CA 0.657 57.021 56.400 -0.061 0.000 0.813 135 E CB -0.996 28.686 29.700 -0.031 0.000 0.780 135 E HN 0.826 nan 8.360 nan 0.000 0.455 136 G N 1.552 110.333 108.800 -0.030 0.000 2.413 136 G HA2 -0.122 3.839 3.960 0.001 0.000 0.300 136 G HA3 -0.122 3.839 3.960 0.001 0.000 0.300 136 G C -0.593 174.300 174.900 -0.011 0.000 1.370 136 G CA 0.323 45.423 45.100 0.001 0.000 1.110 136 G HN 0.388 nan 8.290 nan 0.000 0.596 137 D N -1.464 118.957 120.400 0.034 0.000 2.308 137 D HA 0.275 4.915 4.640 0.001 0.000 0.251 137 D C 0.239 176.446 176.300 -0.153 0.000 1.127 137 D CA -0.343 53.653 54.000 -0.008 0.000 0.876 137 D CB 0.978 41.814 40.800 0.059 0.000 1.176 137 D HN 0.297 nan 8.370 nan 0.000 0.446 138 D N 2.947 123.220 120.400 -0.210 0.000 2.525 138 D HA 0.027 4.668 4.640 0.001 0.000 0.229 138 D C 1.364 177.452 176.300 -0.353 0.000 1.202 138 D CA -0.451 53.364 54.000 -0.308 0.000 0.828 138 D CB 0.035 40.809 40.800 -0.042 0.000 1.008 138 D HN 0.338 nan 8.370 nan 0.000 0.493 139 L N 1.161 122.152 121.223 -0.386 0.000 2.056 139 L HA -0.164 4.176 4.340 0.001 0.000 0.207 139 L C 2.189 178.958 176.870 -0.168 0.000 1.078 139 L CA 1.818 56.546 54.840 -0.187 0.000 0.749 139 L CB -0.669 41.359 42.059 -0.051 0.000 0.901 139 L HN 0.284 nan 8.230 nan 0.000 0.433 140 H N -0.746 118.344 119.070 0.033 0.000 2.321 140 H HA -0.146 4.411 4.556 0.001 0.000 0.300 140 H C 2.373 177.718 175.328 0.028 0.000 1.087 140 H CA 1.967 58.035 56.048 0.032 0.000 1.319 140 H CB -0.987 28.800 29.762 0.042 0.000 1.379 140 H HN 0.403 nan 8.280 nan 0.000 0.501 141 I N 1.196 121.727 120.570 -0.065 0.000 2.127 141 I HA -0.259 3.912 4.170 0.001 0.000 0.241 141 I C 2.673 178.765 176.117 -0.041 0.000 1.075 141 I CA 1.278 62.582 61.300 0.007 0.000 1.334 141 I CB -0.307 37.735 38.000 0.070 0.000 1.040 141 I HN 0.157 nan 8.210 nan 0.000 0.405 142 Q N 0.313 120.078 119.800 -0.059 0.000 2.170 142 Q HA -0.202 4.139 4.340 0.001 0.000 0.203 142 Q C 2.196 178.156 176.000 -0.066 0.000 0.976 142 Q CA 1.310 57.077 55.803 -0.060 0.000 0.858 142 Q CB -0.470 28.242 28.738 -0.044 0.000 0.907 142 Q HN 0.481 nan 8.270 nan 0.000 0.433 143 R N 0.417 120.891 120.500 -0.043 0.000 2.090 143 R HA -0.084 4.257 4.340 0.001 0.000 0.228 143 R C 1.572 177.839 176.300 -0.054 0.000 1.110 143 R CA 1.057 57.136 56.100 -0.034 0.000 0.973 143 R CB 0.176 30.478 30.300 0.002 0.000 0.869 143 R HN 0.182 nan 8.270 nan 0.000 0.440 144 N N 0.020 118.688 118.700 -0.053 0.000 2.106 144 N HA -0.126 4.615 4.740 0.001 0.000 0.188 144 N C 1.748 177.167 175.510 -0.151 0.000 1.029 144 N CA 1.414 54.408 53.050 -0.095 0.000 0.848 144 N CB -0.390 38.043 38.487 -0.091 0.000 1.007 144 N HN 0.005 nan 8.380 nan 0.000 0.423 145 V N 1.141 120.958 119.914 -0.161 0.000 2.392 145 V HA -0.225 3.895 4.120 0.001 0.000 0.249 145 V C 2.436 178.375 176.094 -0.258 0.000 1.059 145 V CA 1.518 63.686 62.300 -0.220 0.000 1.051 145 V CB -0.643 31.057 31.823 -0.203 0.000 0.658 145 V HN 0.273 nan 8.190 nan 0.000 0.455 146 Q N 0.900 120.585 119.800 -0.191 0.000 2.096 146 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 146 Q C 2.100 177.994 176.000 -0.176 0.000 0.982 146 Q CA 2.144 57.839 55.803 -0.179 0.000 0.850 146 Q CB -0.381 28.292 28.738 -0.109 0.000 0.901 146 Q HN 0.554 nan 8.270 nan 0.000 0.422 147 K N -0.243 120.068 120.400 -0.148 0.000 2.097 147 K HA -0.079 4.242 4.320 0.001 0.000 0.205 147 K C 1.919 178.427 176.600 -0.152 0.000 1.050 147 K CA 1.218 57.430 56.287 -0.125 0.000 0.938 147 K CB -0.513 31.924 32.500 -0.105 0.000 0.718 147 K HN 0.380 nan 8.250 nan 0.000 0.442 148 L N 0.400 121.501 121.223 -0.205 0.000 2.056 148 L HA -0.153 4.188 4.340 0.001 0.000 0.207 148 L C 1.843 178.544 176.870 -0.282 0.000 1.078 148 L CA 1.536 56.247 54.840 -0.214 0.000 0.749 148 L CB -0.192 41.728 42.059 -0.232 0.000 0.901 148 L HN 0.106 nan 8.230 nan 0.000 0.433 149 K N -0.304 119.795 120.400 -0.503 0.000 2.057 149 K HA -0.182 4.138 4.320 0.001 0.000 0.207 149 K C 1.754 178.239 176.600 -0.193 0.000 1.049 149 K CA 1.621 57.507 56.287 -0.668 0.000 0.931 149 K CB -0.235 31.766 32.500 -0.833 0.000 0.714 149 K HN 0.354 nan 8.250 nan 0.000 0.440 150 D N 0.245 120.554 120.400 -0.151 0.000 2.097 150 D HA -0.118 4.522 4.640 0.001 0.000 0.195 150 D C 1.906 178.188 176.300 -0.029 0.000 0.989 150 D CA 1.433 55.394 54.000 -0.064 0.000 0.827 150 D CB -0.335 40.427 40.800 -0.063 0.000 0.966 150 D HN 0.144 nan 8.370 nan 0.000 0.456 151 T N 0.646 115.175 114.554 -0.042 0.000 2.684 151 T HA -0.111 4.240 4.350 0.001 0.000 0.267 151 T C 2.276 176.986 174.700 0.016 0.000 1.036 151 T CA 1.001 63.090 62.100 -0.017 0.000 1.148 151 T CB -0.464 68.387 68.868 -0.029 0.000 0.863 151 T HN -0.036 nan 8.240 nan 0.000 0.436 152 V N 1.604 121.543 119.914 0.041 0.000 2.287 152 V HA -0.174 3.946 4.120 0.001 0.000 0.248 152 V C 2.651 178.806 176.094 0.102 0.000 1.053 152 V CA 1.495 63.857 62.300 0.104 0.000 1.027 152 V CB -0.455 31.513 31.823 0.242 0.000 0.646 152 V HN 0.332 nan 8.190 nan 0.000 0.447 153 K N 0.403 120.870 120.400 0.112 0.000 2.026 153 K HA -0.178 4.143 4.320 0.001 0.000 0.208 153 K C 2.123 178.754 176.600 0.051 0.000 1.048 153 K CA 1.449 57.791 56.287 0.091 0.000 0.929 153 K CB -0.547 32.008 32.500 0.092 0.000 0.713 153 K HN 0.445 nan 8.250 nan 0.000 0.439 154 K N 1.182 121.603 120.400 0.034 0.000 2.152 154 K HA -0.095 4.226 4.320 0.001 0.000 0.206 154 K C 1.671 178.285 176.600 0.023 0.000 1.048 154 K CA 0.965 57.266 56.287 0.022 0.000 0.933 154 K CB -0.010 32.497 32.500 0.011 0.000 0.721 154 K HN 0.080 nan 8.250 nan 0.000 0.447 155 L N 0.579 121.819 121.223 0.028 0.000 2.612 155 L HA 0.133 4.474 4.340 0.001 0.000 0.230 155 L C 1.292 178.179 176.870 0.029 0.000 1.140 155 L CA 0.088 54.943 54.840 0.026 0.000 0.896 155 L CB -0.505 41.569 42.059 0.026 0.000 1.065 155 L HN 0.465 nan 8.230 nan 0.000 0.447 156 G N 1.425 110.244 108.800 0.032 0.000 2.596 156 G HA2 -0.478 3.483 3.960 0.001 0.000 0.295 156 G HA3 -0.478 3.483 3.960 0.001 0.000 0.295 156 G C 0.770 175.690 174.900 0.032 0.000 1.240 156 G CA 0.835 45.953 45.100 0.030 0.000 0.985 156 G HN 0.368 nan 8.290 nan 0.000 0.555 157 E N 0.491 120.708 120.200 0.028 0.000 2.130 157 E HA -0.124 4.227 4.350 0.001 0.000 0.196 157 E C 2.830 179.456 176.600 0.044 0.000 0.998 157 E CA 2.742 59.161 56.400 0.032 0.000 0.806 157 E CB -0.510 29.205 29.700 0.024 0.000 0.738 157 E HN 0.970 nan 8.360 nan 0.000 0.459 158 S N -1.375 114.349 115.700 0.041 0.000 2.453 158 S HA 0.037 4.508 4.470 0.001 0.000 0.231 158 S C 2.129 176.755 174.600 0.044 0.000 1.005 158 S CA 0.645 58.873 58.200 0.046 0.000 0.949 158 S CB -0.327 62.895 63.200 0.036 0.000 0.774 158 S HN 0.335 nan 8.310 nan 0.000 0.510 159 G N 1.327 110.152 108.800 0.042 0.000 2.421 159 G HA2 -0.053 3.908 3.960 0.001 0.000 0.217 159 G HA3 -0.053 3.908 3.960 0.001 0.000 0.217 159 G C 1.371 176.301 174.900 0.051 0.000 1.143 159 G CA 0.536 45.663 45.100 0.046 0.000 0.784 159 G HN 0.628 nan 8.290 nan 0.000 0.541 160 E N -0.041 120.189 120.200 0.050 0.000 2.106 160 E HA -0.048 4.302 4.350 0.001 0.000 0.192 160 E C 2.463 179.099 176.600 0.060 0.000 0.984 160 E CA 0.357 56.783 56.400 0.044 0.000 0.806 160 E CB -0.013 29.711 29.700 0.041 0.000 0.750 160 E HN 0.269 nan 8.360 nan 0.000 0.458 161 I N 1.616 122.236 120.570 0.083 0.000 2.179 161 I HA -0.260 3.911 4.170 0.001 0.000 0.242 161 I C 2.414 178.540 176.117 0.014 0.000 1.088 161 I CA 1.440 62.800 61.300 0.099 0.000 1.357 161 I CB -0.932 37.148 38.000 0.135 0.000 1.051 161 I HN 0.079 nan 8.210 nan 0.000 0.409 162 K N 1.207 121.616 120.400 0.015 0.000 2.097 162 K HA -0.154 4.167 4.320 0.001 0.000 0.206 162 K C 2.155 178.741 176.600 -0.024 0.000 1.049 162 K CA 1.498 57.779 56.287 -0.010 0.000 0.933 162 K CB 0.032 32.534 32.500 0.003 0.000 0.717 162 K HN 0.239 nan 8.250 nan 0.000 0.442 163 A N 1.354 124.172 122.820 -0.004 0.000 1.898 163 A HA -0.100 4.221 4.320 0.001 0.000 0.216 163 A C 2.047 179.605 177.584 -0.044 0.000 1.181 163 A CA 1.378 53.413 52.037 -0.004 0.000 0.620 163 A CB -0.487 18.531 19.000 0.030 0.000 0.819 163 A HN 0.347 nan 8.150 nan 0.000 0.442 164 I N -0.190 120.342 120.570 -0.064 0.000 2.394 164 I HA -0.154 4.016 4.170 0.001 0.000 0.251 164 I C 2.479 178.483 176.117 -0.188 0.000 1.136 164 I CA 0.978 62.203 61.300 -0.124 0.000 1.425 164 I CB -0.541 37.364 38.000 -0.159 0.000 1.079 164 I HN 0.387 nan 8.210 nan 0.000 0.425 165 G N 0.251 108.947 108.800 -0.173 0.000 2.708 165 G HA2 -0.137 3.824 3.960 0.001 0.000 0.210 165 G HA3 -0.137 3.824 3.960 0.001 0.000 0.210 165 G C 1.113 175.917 174.900 -0.160 0.000 1.141 165 G CA 0.340 45.331 45.100 -0.181 0.000 0.788 165 G HN 0.467 nan 8.290 nan 0.000 0.531 166 E N -0.594 119.526 120.200 -0.133 0.000 2.812 166 E HA 0.266 4.617 4.350 0.001 0.000 0.211 166 E C 1.640 178.167 176.600 -0.121 0.000 0.986 166 E CA -0.327 55.999 56.400 -0.122 0.000 1.119 166 E CB 0.408 30.065 29.700 -0.071 0.000 1.046 166 E HN 0.270 nan 8.360 nan 0.000 0.474 167 L N 1.632 122.769 121.223 -0.143 0.000 2.191 167 L HA -0.200 4.140 4.340 0.001 0.000 0.212 167 L C 2.114 178.905 176.870 -0.132 0.000 1.103 167 L CA 1.314 56.097 54.840 -0.096 0.000 0.769 167 L CB -0.357 41.643 42.059 -0.098 0.000 0.908 167 L HN 0.276 nan 8.230 nan 0.000 0.438 168 D N 0.428 120.614 120.400 -0.356 0.000 2.097 168 D HA -0.239 4.402 4.640 0.001 0.000 0.195 168 D C 2.112 178.271 176.300 -0.234 0.000 0.989 168 D CA 1.444 55.059 54.000 -0.641 0.000 0.827 168 D CB -0.655 39.269 40.800 -1.460 0.000 0.966 168 D HN 0.309 nan 8.370 nan 0.000 0.456 169 L N -0.589 120.547 121.223 -0.144 0.000 2.156 169 L HA -0.015 4.325 4.340 0.001 0.000 0.208 169 L C 2.567 179.479 176.870 0.070 0.000 1.095 169 L CA 0.385 55.222 54.840 -0.005 0.000 0.770 169 L CB -0.427 41.629 42.059 -0.005 0.000 0.914 169 L HN 0.065 nan 8.230 nan 0.000 0.439 170 L N -0.283 120.977 121.223 0.062 0.000 2.017 170 L HA -0.224 4.117 4.340 0.001 0.000 0.208 170 L C 2.390 179.357 176.870 0.163 0.000 1.073 170 L CA 1.732 56.629 54.840 0.094 0.000 0.745 170 L CB -0.672 41.430 42.059 0.072 0.000 0.894 170 L HN 0.106 nan 8.230 nan 0.000 0.432 171 F N -0.408 119.569 119.950 0.045 0.000 2.075 171 F HA -0.250 4.277 4.527 0.001 0.000 0.297 171 F C 2.270 178.114 175.800 0.073 0.000 1.113 171 F CA 1.927 60.001 58.000 0.123 0.000 1.218 171 F CB -0.204 38.887 39.000 0.151 0.000 0.984 171 F HN 0.057 nan 8.300 nan 0.000 0.472 172 M N -0.146 119.639 119.600 0.308 0.000 2.213 172 M HA -0.174 4.307 4.480 0.001 0.000 0.263 172 M C 2.281 178.560 176.300 -0.035 0.000 1.062 172 M CA 1.374 56.750 55.300 0.126 0.000 1.105 172 M CB -1.441 31.282 32.600 0.204 0.000 1.385 172 M HN 0.143 nan 8.290 nan 0.000 0.417 173 S N 0.603 116.319 115.700 0.027 0.000 2.406 173 S HA 0.023 4.494 4.470 0.001 0.000 0.228 173 S C 2.000 176.588 174.600 -0.020 0.000 1.020 173 S CA 0.620 58.846 58.200 0.043 0.000 0.965 173 S CB -0.080 63.232 63.200 0.186 0.000 0.798 173 S HN 0.404 nan 8.310 nan 0.000 0.488 174 L N 1.173 122.354 121.223 -0.071 0.000 2.005 174 L HA -0.078 4.263 4.340 0.001 0.000 0.207 174 L C 2.945 179.627 176.870 -0.313 0.000 1.072 174 L CA 1.160 55.940 54.840 -0.100 0.000 0.744 174 L CB -0.354 41.692 42.059 -0.023 0.000 0.895 174 L HN 0.236 nan 8.230 nan 0.000 0.433 175 R N 0.634 120.705 120.500 -0.714 0.000 2.097 175 R HA -0.231 4.110 4.340 0.001 0.000 0.236 175 R C 1.901 177.892 176.300 -0.515 0.000 1.135 175 R CA 2.308 57.717 56.100 -1.152 0.000 0.934 175 R CB -0.840 28.772 30.300 -1.146 0.000 0.846 175 R HN 0.369 nan 8.270 nan 0.000 0.431 176 N N 0.177 118.691 118.700 -0.309 0.000 2.069 176 N HA -0.137 4.603 4.740 0.001 0.000 0.191 176 N C 1.595 177.031 175.510 -0.122 0.000 1.031 176 N CA 2.034 54.978 53.050 -0.177 0.000 0.852 176 N CB -0.379 38.031 38.487 -0.130 0.000 1.018 176 N HN 0.374 nan 8.380 nan 0.000 0.423 177 A N -0.562 122.204 122.820 -0.089 0.000 1.898 177 A HA -0.082 4.239 4.320 0.001 0.000 0.216 177 A C 2.197 179.770 177.584 -0.019 0.000 1.181 177 A CA 1.260 53.284 52.037 -0.023 0.000 0.620 177 A CB -0.646 18.378 19.000 0.040 0.000 0.819 177 A HN 0.485 nan 8.150 nan 0.000 0.442 178 c N -0.486 118.092 118.600 -0.036 0.000 2.673 178 c HA 0.377 4.948 4.570 0.001 0.000 0.264 178 c C 1.342 175.437 174.090 0.008 0.000 1.304 178 c CA -0.374 55.960 56.329 0.008 0.000 1.727 178 c CB -1.718 40.832 42.510 0.067 0.000 1.932 178 c HN 0.658 nan 8.230 nan 0.000 0.563 179 I N 0.000 120.553 120.570 -0.029 0.000 2.984 179 I HA 0.000 4.171 4.170 0.001 0.000 0.288 179 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 179 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494