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 3dr6_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXTIRFADKA DCAAITEIYN HAVLHTAAIW NDRTVDTDNR LAWYEARQLL DATA SEQUENCE GYPVLVSEEN GVVTGYASFG DWRSFDGFRY TVEHSVYVHP AHQGKGLGRK DATA SEQUENCE LLSRLIDEAR RCGKHVXVAG IESQNAASIR LHHSLGFTVT AQXPQVGVKF DATA SEQUENCE GRWLDLTFXQ LQLDEHAAP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.579 177.584 -0.008 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 0 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 I N 1.805 122.347 120.570 -0.046 0.000 2.433 3 I HA 0.706 4.877 4.170 0.001 0.000 0.292 3 I C 0.179 176.237 176.117 -0.099 0.000 1.001 3 I CA -0.928 60.332 61.300 -0.067 0.000 1.119 3 I CB 1.842 39.794 38.000 -0.080 0.000 1.289 3 I HN 0.847 nan 8.210 nan 0.000 0.438 4 R N 4.059 124.500 120.500 -0.098 0.000 2.855 4 R HA 0.598 4.938 4.340 0.001 0.000 0.266 4 R C -1.488 174.728 176.300 -0.140 0.000 1.034 4 R CA -0.882 55.152 56.100 -0.110 0.000 0.944 4 R CB 1.036 31.339 30.300 0.005 0.000 1.219 4 R HN 0.107 nan 8.270 nan 0.000 0.474 5 F N 1.207 121.195 119.950 0.062 0.000 2.529 5 F HA 0.328 4.856 4.527 0.001 0.000 0.365 5 F C 1.133 176.991 175.800 0.096 0.000 1.102 5 F CA 0.391 58.440 58.000 0.082 0.000 1.271 5 F CB 0.812 39.855 39.000 0.071 0.000 1.120 5 F HN 0.726 nan 8.300 nan 0.000 0.579 6 A N 2.600 125.613 122.820 0.322 0.000 2.366 6 A HA 0.473 4.793 4.320 0.001 0.000 0.249 6 A C -0.355 177.342 177.584 0.189 0.000 1.084 6 A CA -0.389 51.773 52.037 0.207 0.000 0.794 6 A CB 0.167 19.289 19.000 0.204 0.000 1.034 6 A HN 0.781 nan 8.150 nan 0.000 0.491 7 D N -0.694 119.689 120.400 -0.029 0.000 2.687 7 D HA 0.382 5.022 4.640 0.001 0.000 0.264 7 D C 0.476 176.484 176.300 -0.487 0.000 1.091 7 D CA -0.744 53.175 54.000 -0.134 0.000 1.123 7 D CB 0.642 41.444 40.800 0.003 0.000 1.407 7 D HN 0.327 nan 8.370 nan 0.000 0.591 8 K N -0.582 119.579 120.400 -0.398 0.000 2.113 8 K HA -0.152 4.169 4.320 0.001 0.000 0.208 8 K C 1.886 178.356 176.600 -0.216 0.000 1.047 8 K CA 1.621 57.697 56.287 -0.351 0.000 0.928 8 K CB -0.410 32.024 32.500 -0.110 0.000 0.716 8 K HN 0.493 nan 8.250 nan 0.000 0.446 9 A N 1.399 124.139 122.820 -0.134 0.000 2.121 9 A HA -0.148 4.173 4.320 0.001 0.000 0.218 9 A C 1.161 178.699 177.584 -0.076 0.000 1.154 9 A CA 1.459 53.450 52.037 -0.077 0.000 0.679 9 A CB -0.123 18.852 19.000 -0.042 0.000 0.795 9 A HN 0.195 nan 8.150 nan 0.000 0.458 10 D N -1.078 119.254 120.400 -0.113 0.000 2.355 10 D HA 0.002 4.642 4.640 0.001 0.000 0.218 10 D C 1.513 177.768 176.300 -0.075 0.000 1.004 10 D CA 0.414 54.371 54.000 -0.073 0.000 0.880 10 D CB -0.279 40.487 40.800 -0.057 0.000 0.911 10 D HN 0.446 nan 8.370 nan 0.000 0.528 11 C N 1.016 120.245 119.300 -0.117 0.000 2.446 11 C HA 0.054 4.514 4.460 0.001 0.000 0.279 11 C C 2.844 177.804 174.990 -0.050 0.000 1.366 11 C CA 0.528 59.491 59.018 -0.093 0.000 1.763 11 C CB -0.757 26.925 27.740 -0.097 0.000 1.929 11 C HN 0.362 nan 8.230 nan 0.000 0.509 12 A N 0.912 123.715 122.820 -0.029 0.000 1.877 12 A HA 0.012 4.333 4.320 0.001 0.000 0.216 12 A C 2.383 179.983 177.584 0.026 0.000 1.186 12 A CA 2.139 54.175 52.037 -0.001 0.000 0.620 12 A CB -0.911 18.093 19.000 0.006 0.000 0.822 12 A HN 0.551 nan 8.150 nan 0.000 0.443 13 A N -0.106 122.735 122.820 0.036 0.000 1.877 13 A HA -0.077 4.243 4.320 0.001 0.000 0.216 13 A C 2.123 179.773 177.584 0.110 0.000 1.186 13 A CA 1.494 53.585 52.037 0.090 0.000 0.620 13 A CB -0.651 18.399 19.000 0.084 0.000 0.822 13 A HN 0.491 nan 8.150 nan 0.000 0.443 14 I N -0.198 120.392 120.570 0.035 0.000 2.194 14 I HA -0.271 3.900 4.170 0.001 0.000 0.246 14 I C 2.571 178.655 176.117 -0.055 0.000 1.093 14 I CA 1.825 63.081 61.300 -0.072 0.000 1.355 14 I CB -0.622 37.201 38.000 -0.294 0.000 1.046 14 I HN 0.280 nan 8.210 nan 0.000 0.413 15 T N -0.256 114.272 114.554 -0.043 0.000 2.720 15 T HA -0.261 4.089 4.350 0.001 0.000 0.268 15 T C 1.790 176.549 174.700 0.097 0.000 1.037 15 T CA 1.731 63.833 62.100 0.003 0.000 1.144 15 T CB -0.273 68.590 68.868 -0.009 0.000 0.864 15 T HN 0.455 nan 8.240 nan 0.000 0.444 16 E N 0.511 120.770 120.200 0.099 0.000 2.077 16 E HA -0.113 4.238 4.350 0.001 0.000 0.193 16 E C 2.110 178.778 176.600 0.113 0.000 0.989 16 E CA 1.027 57.489 56.400 0.104 0.000 0.800 16 E CB -0.227 29.546 29.700 0.122 0.000 0.746 16 E HN 0.504 nan 8.360 nan 0.000 0.452 17 I N 0.021 120.700 120.570 0.180 0.000 2.202 17 I HA -0.244 3.926 4.170 0.001 0.000 0.242 17 I C 2.335 178.609 176.117 0.261 0.000 1.091 17 I CA 1.131 62.570 61.300 0.231 0.000 1.368 17 I CB -0.429 37.821 38.000 0.417 0.000 1.058 17 I HN 0.241 nan 8.210 nan 0.000 0.410 18 Y N 2.406 122.803 120.300 0.161 0.000 2.097 18 Y HA -0.325 4.225 4.550 0.001 0.000 0.282 18 Y C 2.444 178.296 175.900 -0.081 0.000 1.152 18 Y CA 1.905 60.000 58.100 -0.008 0.000 1.136 18 Y CB -0.399 37.981 38.460 -0.133 0.000 0.975 18 Y HN 0.178 nan 8.280 nan 0.000 0.498 19 N N -0.640 118.068 118.700 0.014 0.000 2.166 19 N HA -0.235 4.506 4.740 0.001 0.000 0.186 19 N C 2.022 177.458 175.510 -0.123 0.000 1.019 19 N CA 1.575 54.571 53.050 -0.091 0.000 0.856 19 N CB -0.898 37.606 38.487 0.028 0.000 0.993 19 N HN 0.589 nan 8.380 nan 0.000 0.426 20 H N 0.880 119.906 119.070 -0.073 0.000 2.290 20 H HA -0.084 4.472 4.556 0.001 0.000 0.298 20 H C 1.713 177.023 175.328 -0.030 0.000 1.087 20 H CA 1.918 57.978 56.048 0.020 0.000 1.291 20 H CB 0.018 29.781 29.762 0.000 0.000 1.369 20 H HN 0.187 nan 8.280 nan 0.000 0.492 21 A N 0.682 123.402 122.820 -0.165 0.000 1.883 21 A HA -0.129 4.192 4.320 0.001 0.000 0.217 21 A C 2.939 180.281 177.584 -0.403 0.000 1.186 21 A CA 1.792 53.659 52.037 -0.284 0.000 0.624 21 A CB -1.054 17.663 19.000 -0.471 0.000 0.822 21 A HN 0.327 nan 8.150 nan 0.000 0.444 22 V N -0.079 119.514 119.914 -0.535 0.000 2.287 22 V HA -0.273 3.848 4.120 0.001 0.000 0.248 22 V C 2.573 178.442 176.094 -0.375 0.000 1.053 22 V CA 2.148 64.145 62.300 -0.505 0.000 1.027 22 V CB -0.644 30.829 31.823 -0.582 0.000 0.646 22 V HN 0.579 nan 8.190 nan 0.000 0.447 23 L N -1.088 119.873 121.223 -0.437 0.000 2.156 23 L HA -0.075 4.265 4.340 0.001 0.000 0.208 23 L C 2.156 178.701 176.870 -0.543 0.000 1.095 23 L CA 1.193 55.691 54.840 -0.570 0.000 0.770 23 L CB -0.403 41.108 42.059 -0.913 0.000 0.914 23 L HN 0.465 nan 8.230 nan 0.000 0.439 24 H N -2.953 116.004 119.070 -0.188 0.000 2.893 24 H HA 0.260 4.817 4.556 0.001 0.000 0.270 24 H C 0.226 175.493 175.328 -0.102 0.000 1.095 24 H CA 0.156 56.083 56.048 -0.201 0.000 1.186 24 H CB 1.032 30.526 29.762 -0.446 0.000 1.562 24 H HN 0.058 nan 8.280 nan 0.000 0.536 25 T N -0.454 114.145 114.554 0.075 0.000 2.916 25 T HA 0.575 4.925 4.350 0.001 0.000 0.292 25 T C 0.438 175.233 174.700 0.157 0.000 1.055 25 T CA -0.076 62.072 62.100 0.080 0.000 1.009 25 T CB 1.779 70.656 68.868 0.015 0.000 1.118 25 T HN 0.145 nan 8.240 nan 0.000 0.497 26 A N 1.602 124.488 122.820 0.110 0.000 2.275 26 A HA 0.568 4.889 4.320 0.001 0.000 0.212 26 A C 2.059 179.423 177.584 -0.366 0.000 1.201 26 A CA 0.875 52.875 52.037 -0.061 0.000 0.843 26 A CB -0.554 18.458 19.000 0.020 0.000 0.873 26 A HN 0.935 nan 8.150 nan 0.000 0.492 27 A N -0.328 122.351 122.820 -0.236 0.000 1.968 27 A HA 0.254 4.574 4.320 0.001 0.000 0.217 27 A C 0.951 178.326 177.584 -0.349 0.000 1.169 27 A CA 0.648 52.538 52.037 -0.244 0.000 0.638 27 A CB -0.173 18.829 19.000 0.003 0.000 0.812 27 A HN 0.544 nan 8.150 nan 0.000 0.446 28 I N -1.460 118.925 120.570 -0.308 0.000 2.412 28 I HA 0.363 4.533 4.170 0.001 0.000 0.296 28 I C -0.539 175.384 176.117 -0.323 0.000 0.987 28 I CA -0.879 60.270 61.300 -0.251 0.000 1.180 28 I CB 1.424 39.195 38.000 -0.381 0.000 1.340 28 I HN 0.408 nan 8.210 nan 0.000 0.455 29 W N 5.860 127.153 121.300 -0.012 0.000 3.364 29 W HA 0.296 4.957 4.660 0.001 0.000 0.397 29 W C -0.068 176.418 176.519 -0.055 0.000 1.107 29 W CA -0.413 56.914 57.345 -0.030 0.000 1.892 29 W CB -0.183 29.290 29.460 0.022 0.000 1.027 29 W HN 0.417 nan 8.180 nan 0.000 0.761 30 N N 0.820 119.541 118.700 0.036 0.000 2.265 30 N HA 0.119 4.860 4.740 0.001 0.000 0.300 30 N C -0.037 175.377 175.510 -0.161 0.000 1.148 30 N CA -0.509 52.530 53.050 -0.018 0.000 0.772 30 N CB 1.627 40.140 38.487 0.043 0.000 1.434 30 N HN -0.012 nan 8.380 nan 0.000 0.481 31 D N 0.360 120.676 120.400 -0.140 0.000 2.582 31 D HA 0.072 4.713 4.640 0.001 0.000 0.246 31 D C -0.539 175.673 176.300 -0.146 0.000 1.334 31 D CA -0.102 53.775 54.000 -0.206 0.000 0.805 31 D CB 0.614 41.254 40.800 -0.266 0.000 1.087 31 D HN 0.276 nan 8.370 nan 0.000 0.499 32 R N 1.236 121.682 120.500 -0.090 0.000 2.343 32 R HA 0.348 4.688 4.340 0.001 0.000 0.320 32 R C 0.180 176.468 176.300 -0.021 0.000 0.956 32 R CA -0.450 55.622 56.100 -0.047 0.000 0.836 32 R CB 1.685 31.981 30.300 -0.006 0.000 1.151 32 R HN 0.098 nan 8.270 nan 0.000 0.450 33 T N -0.721 113.811 114.554 -0.036 0.000 2.900 33 T HA 0.312 4.662 4.350 0.001 0.000 0.307 33 T C 0.711 175.446 174.700 0.058 0.000 1.065 33 T CA -0.671 61.431 62.100 0.003 0.000 1.105 33 T CB 0.955 69.809 68.868 -0.023 0.000 0.979 33 T HN 0.390 nan 8.240 nan 0.000 0.544 34 V N -0.749 119.225 119.914 0.100 0.000 3.126 34 V HA 0.800 4.920 4.120 0.001 0.000 0.314 34 V C -0.757 175.354 176.094 0.028 0.000 1.138 34 V CA -1.298 61.035 62.300 0.054 0.000 1.034 34 V CB 1.903 33.736 31.823 0.017 0.000 1.075 34 V HN 1.088 nan 8.190 nan 0.000 0.442 35 D N -0.237 120.167 120.400 0.006 0.000 2.387 35 D HA 0.376 5.017 4.640 0.001 0.000 0.255 35 D C 0.957 177.251 176.300 -0.010 0.000 1.081 35 D CA 0.078 54.080 54.000 0.004 0.000 0.994 35 D CB 1.075 41.879 40.800 0.007 0.000 1.127 35 D HN 0.516 nan 8.370 nan 0.000 0.513 36 T N -0.377 114.174 114.554 -0.005 0.000 2.720 36 T HA -0.149 4.202 4.350 0.001 0.000 0.268 36 T C 0.966 175.663 174.700 -0.004 0.000 1.037 36 T CA 1.508 63.602 62.100 -0.011 0.000 1.144 36 T CB -0.339 68.526 68.868 -0.004 0.000 0.864 36 T HN 0.441 nan 8.240 nan 0.000 0.444 37 D N 1.035 121.438 120.400 0.004 0.000 2.149 37 D HA -0.124 4.517 4.640 0.001 0.000 0.198 37 D C 2.168 178.483 176.300 0.025 0.000 0.990 37 D CA 0.706 54.715 54.000 0.016 0.000 0.839 37 D CB -0.473 40.336 40.800 0.015 0.000 0.948 37 D HN 0.339 nan 8.370 nan 0.000 0.460 38 N N 0.979 119.683 118.700 0.007 0.000 2.084 38 N HA -0.158 4.583 4.740 0.001 0.000 0.190 38 N C 1.655 177.175 175.510 0.017 0.000 1.030 38 N CA 0.863 53.915 53.050 0.002 0.000 0.849 38 N CB 0.115 38.582 38.487 -0.033 0.000 1.012 38 N HN 0.018 nan 8.380 nan 0.000 0.423 39 R N 0.853 121.332 120.500 -0.035 0.000 2.115 39 R HA 0.035 4.375 4.340 0.001 0.000 0.230 39 R C 2.398 178.816 176.300 0.197 0.000 1.111 39 R CA 0.150 56.250 56.100 0.001 0.000 0.976 39 R CB -1.054 29.147 30.300 -0.165 0.000 0.870 39 R HN 0.355 nan 8.270 nan 0.000 0.445 40 L N 0.397 121.688 121.223 0.113 0.000 1.990 40 L HA -0.231 4.109 4.340 0.001 0.000 0.213 40 L C 2.507 179.498 176.870 0.202 0.000 1.072 40 L CA 1.698 56.623 54.840 0.142 0.000 0.755 40 L CB -0.538 41.563 42.059 0.070 0.000 0.889 40 L HN 0.173 nan 8.230 nan 0.000 0.432 41 A N -0.938 121.970 122.820 0.147 0.000 1.877 41 A HA -0.308 4.013 4.320 0.001 0.000 0.216 41 A C 1.959 179.634 177.584 0.151 0.000 1.186 41 A CA 1.774 53.883 52.037 0.120 0.000 0.620 41 A CB -1.263 17.788 19.000 0.085 0.000 0.822 41 A HN 0.686 nan 8.150 nan 0.000 0.443 42 W N -0.452 120.847 121.300 -0.001 0.000 2.318 42 W HA -0.297 4.363 4.660 0.001 0.000 0.313 42 W C 2.060 178.598 176.519 0.032 0.000 1.221 42 W CA 2.248 59.589 57.345 -0.007 0.000 1.266 42 W CB -0.591 28.830 29.460 -0.065 0.000 1.150 42 W HN 0.485 nan 8.180 nan 0.000 0.496 43 Y N 1.600 121.921 120.300 0.035 0.000 2.145 43 Y HA -0.244 4.306 4.550 0.001 0.000 0.286 43 Y C 2.351 178.137 175.900 -0.189 0.000 1.145 43 Y CA 2.548 60.544 58.100 -0.173 0.000 1.148 43 Y CB -0.646 37.837 38.460 0.038 0.000 0.981 43 Y HN -0.073 nan 8.280 nan 0.000 0.507 44 E N 0.445 120.581 120.200 -0.106 0.000 2.106 44 E HA -0.164 4.186 4.350 0.001 0.000 0.192 44 E C 2.399 178.852 176.600 -0.245 0.000 0.984 44 E CA 1.031 57.315 56.400 -0.194 0.000 0.806 44 E CB -0.604 29.088 29.700 -0.014 0.000 0.750 44 E HN 0.609 nan 8.360 nan 0.000 0.458 45 A N 1.762 124.458 122.820 -0.206 0.000 1.933 45 A HA -0.162 4.159 4.320 0.001 0.000 0.218 45 A C 2.139 179.540 177.584 -0.305 0.000 1.175 45 A CA 1.032 52.944 52.037 -0.209 0.000 0.628 45 A CB -0.227 18.689 19.000 -0.140 0.000 0.814 45 A HN 0.024 nan 8.150 nan 0.000 0.444 46 R N -0.510 119.733 120.500 -0.429 0.000 2.075 46 R HA -0.078 4.263 4.340 0.001 0.000 0.232 46 R C 2.170 178.217 176.300 -0.421 0.000 1.126 46 R CA 1.250 57.090 56.100 -0.433 0.000 0.963 46 R CB -0.631 29.323 30.300 -0.577 0.000 0.858 46 R HN 0.571 nan 8.270 nan 0.000 0.435 47 Q N 0.739 120.235 119.800 -0.508 0.000 2.124 47 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 47 Q C 2.197 178.003 176.000 -0.323 0.000 0.977 47 Q CA 0.931 56.467 55.803 -0.446 0.000 0.850 47 Q CB -0.438 27.973 28.738 -0.545 0.000 0.901 47 Q HN 0.188 nan 8.270 nan 0.000 0.429 48 L N 0.165 121.209 121.223 -0.299 0.000 2.131 48 L HA -0.105 4.235 4.340 0.001 0.000 0.210 48 L C 1.967 178.670 176.870 -0.279 0.000 1.092 48 L CA 1.170 55.867 54.840 -0.239 0.000 0.759 48 L CB -0.201 41.739 42.059 -0.198 0.000 0.903 48 L HN 0.137 nan 8.230 nan 0.000 0.435 49 L N -0.880 120.102 121.223 -0.400 0.000 2.599 49 L HA 0.169 4.510 4.340 0.001 0.000 0.230 49 L C 1.484 178.003 176.870 -0.585 0.000 1.141 49 L CA 0.536 55.004 54.840 -0.620 0.000 0.877 49 L CB -0.743 40.667 42.059 -1.081 0.000 1.009 49 L HN 0.485 nan 8.230 nan 0.000 0.447 50 G N -0.871 107.723 108.800 -0.343 0.000 2.179 50 G HA2 -0.305 3.655 3.960 0.001 0.000 0.257 50 G HA3 -0.305 3.655 3.960 0.001 0.000 0.257 50 G C -0.112 174.790 174.900 0.004 0.000 1.010 50 G CA -0.125 44.875 45.100 -0.167 0.000 0.736 50 G HN 0.182 nan 8.290 nan 0.000 0.513 51 Y N 0.504 120.692 120.300 -0.186 0.000 2.320 51 Y HA 0.527 5.078 4.550 0.001 0.000 0.324 51 Y C -1.537 174.140 175.900 -0.372 0.000 1.190 51 Y CA -3.449 54.462 58.100 -0.314 0.000 1.215 51 Y CB 1.043 39.300 38.460 -0.339 0.000 1.221 51 Y HN 0.027 nan 8.280 nan 0.000 0.486 52 P HA 0.217 nan 4.420 nan 0.000 0.279 52 P C -1.012 176.258 177.300 -0.050 0.000 1.239 52 P CA -0.184 62.896 63.100 -0.032 0.000 0.789 52 P CB 1.563 33.315 31.700 0.087 0.000 0.933 53 V N 4.643 124.632 119.914 0.126 0.000 2.407 53 V HA 0.356 4.477 4.120 0.001 0.000 0.291 53 V C 0.373 176.638 176.094 0.285 0.000 1.018 53 V CA -0.521 61.903 62.300 0.205 0.000 0.842 53 V CB 1.217 33.195 31.823 0.257 0.000 0.996 53 V HN 0.399 nan 8.190 nan 0.000 0.426 54 L N 5.435 126.788 121.223 0.216 0.000 2.330 54 L HA 0.862 5.203 4.340 0.001 0.000 0.271 54 L C -0.337 176.637 176.870 0.174 0.000 1.013 54 L CA -1.000 53.900 54.840 0.100 0.000 0.816 54 L CB 2.170 44.211 42.059 -0.029 0.000 1.287 54 L HN 0.579 nan 8.230 nan 0.000 0.435 55 V N -1.489 118.489 119.914 0.108 0.000 2.823 55 V HA 0.727 4.848 4.120 0.001 0.000 0.312 55 V C -0.065 176.054 176.094 0.042 0.000 1.072 55 V CA -0.722 61.651 62.300 0.122 0.000 0.937 55 V CB 1.650 33.544 31.823 0.118 0.000 1.013 55 V HN 0.803 nan 8.190 nan 0.000 0.430 56 S N 1.846 117.566 115.700 0.033 0.000 2.586 56 S HA 0.734 5.204 4.470 0.001 0.000 0.274 56 S C -0.437 174.143 174.600 -0.034 0.000 1.281 56 S CA -0.486 57.705 58.200 -0.014 0.000 1.035 56 S CB 1.532 64.716 63.200 -0.026 0.000 0.962 56 S HN 1.069 nan 8.310 nan 0.000 0.512 57 E N 0.155 120.326 120.200 -0.049 0.000 2.314 57 E HA 0.428 4.779 4.350 0.001 0.000 0.272 57 E C -1.613 174.944 176.600 -0.072 0.000 0.884 57 E CA -0.470 55.892 56.400 -0.063 0.000 0.753 57 E CB 1.634 31.314 29.700 -0.033 0.000 1.213 57 E HN 0.800 nan 8.360 nan 0.000 0.432 58 E N 3.906 124.048 120.200 -0.096 0.000 2.281 58 E HA 0.220 4.571 4.350 0.001 0.000 0.266 58 E C -1.122 175.448 176.600 -0.050 0.000 0.893 58 E CA -0.339 56.020 56.400 -0.067 0.000 0.798 58 E CB 0.551 30.208 29.700 -0.072 0.000 1.245 58 E HN 0.806 nan 8.360 nan 0.000 0.410 59 N N 3.251 121.935 118.700 -0.026 0.000 2.721 59 N HA -0.283 4.458 4.740 0.001 0.000 0.249 59 N C 0.674 176.171 175.510 -0.021 0.000 1.072 59 N CA 0.565 53.606 53.050 -0.016 0.000 0.710 59 N CB -0.953 37.531 38.487 -0.005 0.000 0.993 59 N HN 0.930 nan 8.380 nan 0.000 0.547 60 G N -2.310 106.474 108.800 -0.027 0.000 2.179 60 G HA2 -0.330 3.631 3.960 0.001 0.000 0.260 60 G HA3 -0.330 3.631 3.960 0.001 0.000 0.260 60 G C 0.132 175.009 174.900 -0.038 0.000 0.977 60 G CA 0.304 45.389 45.100 -0.025 0.000 0.641 60 G HN 0.414 nan 8.290 nan 0.000 0.533 61 V N 1.444 121.319 119.914 -0.066 0.000 2.439 61 V HA 0.516 4.636 4.120 0.001 0.000 0.282 61 V C 1.007 177.020 176.094 -0.135 0.000 1.039 61 V CA -0.759 61.479 62.300 -0.103 0.000 0.913 61 V CB 1.831 33.570 31.823 -0.140 0.000 0.983 61 V HN 0.224 nan 8.190 nan 0.000 0.460 62 V N 5.201 125.061 119.914 -0.091 0.000 2.446 62 V HA 0.117 4.237 4.120 0.001 0.000 0.276 62 V C 1.374 177.398 176.094 -0.117 0.000 1.030 62 V CA 0.833 63.100 62.300 -0.055 0.000 1.033 62 V CB 0.970 32.811 31.823 0.030 0.000 0.993 62 V HN 1.135 nan 8.190 nan 0.000 0.477 63 T N 0.846 115.302 114.554 -0.164 0.000 3.023 63 T HA 0.496 4.846 4.350 0.001 0.000 0.253 63 T C 0.591 175.299 174.700 0.014 0.000 1.038 63 T CA 0.356 62.294 62.100 -0.271 0.000 0.962 63 T CB 0.536 69.100 68.868 -0.505 0.000 1.018 63 T HN 1.022 nan 8.240 nan 0.000 0.521 64 G N 0.527 109.376 108.800 0.081 0.000 2.489 64 G HA2 0.511 4.472 3.960 0.001 0.000 0.291 64 G HA3 0.511 4.472 3.960 0.001 0.000 0.291 64 G C -1.992 173.028 174.900 0.199 0.000 1.487 64 G CA -0.929 44.236 45.100 0.109 0.000 0.795 64 G HN 0.535 nan 8.290 nan 0.000 0.513 65 Y N -1.587 118.801 120.300 0.145 0.000 2.615 65 Y HA 0.904 5.454 4.550 0.001 0.000 0.341 65 Y C -0.373 175.639 175.900 0.186 0.000 1.089 65 Y CA -1.276 56.928 58.100 0.173 0.000 1.049 65 Y CB 1.754 40.356 38.460 0.236 0.000 1.296 65 Y HN 1.439 nan 8.280 nan 0.000 0.470 66 A N 1.638 124.676 122.820 0.364 0.000 2.488 66 A HA 0.793 5.114 4.320 0.001 0.000 0.298 66 A C -1.216 176.600 177.584 0.387 0.000 1.044 66 A CA -0.181 52.019 52.037 0.273 0.000 0.693 66 A CB 1.721 20.778 19.000 0.096 0.000 1.272 66 A HN 1.096 nan 8.150 nan 0.000 0.402 67 S N 0.182 116.143 115.700 0.435 0.000 2.625 67 S HA 0.910 5.380 4.470 0.001 0.000 0.271 67 S C -1.582 173.231 174.600 0.356 0.000 1.161 67 S CA -0.457 57.925 58.200 0.303 0.000 0.820 67 S CB 1.090 64.515 63.200 0.374 0.000 1.137 67 S HN 1.683 nan 8.310 nan 0.000 0.470 68 F N -0.226 119.857 119.950 0.221 0.000 2.613 68 F HA 0.985 5.513 4.527 0.001 0.000 0.314 68 F C 0.042 175.898 175.800 0.094 0.000 1.075 68 F CA -0.523 57.581 58.000 0.173 0.000 0.945 68 F CB 1.019 40.077 39.000 0.097 0.000 1.310 68 F HN 0.752 nan 8.300 nan 0.000 0.467 69 G N -0.138 108.936 108.800 0.456 0.000 3.022 69 G HA2 0.411 4.371 3.960 0.001 0.000 0.284 69 G HA3 0.411 4.371 3.960 0.001 0.000 0.284 69 G C -1.670 173.437 174.900 0.345 0.000 1.375 69 G CA -1.009 44.338 45.100 0.411 0.000 0.902 69 G HN 0.633 nan 8.290 nan 0.000 0.538 70 D N -0.383 120.254 120.400 0.394 0.000 2.455 70 D HA 0.022 4.662 4.640 0.001 0.000 0.241 70 D C 0.444 176.934 176.300 0.317 0.000 1.138 70 D CA -0.257 53.940 54.000 0.328 0.000 0.877 70 D CB 1.686 42.671 40.800 0.308 0.000 1.187 70 D HN 0.396 nan 8.370 nan 0.000 0.451 71 W N 4.251 125.602 121.300 0.085 0.000 2.355 71 W HA -0.104 4.556 4.660 0.000 0.000 0.309 71 W C 0.354 176.866 176.519 -0.011 0.000 1.206 71 W CA 1.103 58.456 57.345 0.013 0.000 1.284 71 W CB 0.310 29.724 29.460 -0.077 0.000 1.145 71 W HN 0.213 nan 8.180 nan 0.000 0.502 72 R N -0.557 119.863 120.500 -0.135 0.000 2.808 72 R HA 0.279 4.619 4.340 0.001 0.000 0.272 72 R C -0.417 175.892 176.300 0.016 0.000 0.995 72 R CA -0.663 55.252 56.100 -0.308 0.000 0.917 72 R CB 1.448 31.251 30.300 -0.828 0.000 1.217 72 R HN -0.318 nan 8.270 nan 0.000 0.471 73 S N 1.631 117.267 115.700 -0.107 0.000 2.945 73 S HA 0.339 4.809 4.470 0.001 0.000 0.227 73 S C -1.054 173.280 174.600 -0.445 0.000 1.353 73 S CA -0.191 57.873 58.200 -0.226 0.000 1.236 73 S CB -0.537 62.467 63.200 -0.327 0.000 1.069 73 S HN 0.255 nan 8.310 nan 0.000 0.509 74 F N 0.018 120.072 119.950 0.173 0.000 2.569 74 F HA 0.360 4.888 4.527 0.002 0.000 0.312 74 F C 0.691 176.598 175.800 0.179 0.000 1.109 74 F CA -1.241 56.875 58.000 0.194 0.000 0.919 74 F CB 1.249 40.430 39.000 0.301 0.000 1.211 74 F HN -0.049 nan 8.300 nan 0.000 0.446 75 D N 1.786 122.325 120.400 0.231 0.000 2.221 75 D HA -0.109 4.531 4.640 0.001 0.000 0.204 75 D C 2.208 178.557 176.300 0.081 0.000 0.982 75 D CA 1.396 55.474 54.000 0.130 0.000 0.857 75 D CB -0.294 40.551 40.800 0.074 0.000 0.934 75 D HN 0.838 nan 8.370 nan 0.000 0.475 76 G N -0.575 108.211 108.800 -0.025 0.000 2.535 76 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 76 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 76 G C 0.838 175.536 174.900 -0.337 0.000 1.122 76 G CA -0.014 44.933 45.100 -0.255 0.000 0.769 76 G HN 0.257 nan 8.290 nan 0.000 0.549 77 F N 0.315 120.380 119.950 0.192 0.000 2.639 77 F HA 0.228 4.755 4.527 0.000 0.000 0.300 77 F C 2.266 178.202 175.800 0.227 0.000 1.109 77 F CA -0.458 57.686 58.000 0.240 0.000 1.335 77 F CB 0.364 39.527 39.000 0.271 0.000 1.014 77 F HN 0.082 nan 8.300 nan 0.000 0.537 78 R N -0.813 119.840 120.500 0.255 0.000 2.285 78 R HA -0.140 4.201 4.340 0.001 0.000 0.213 78 R C 0.362 176.648 176.300 -0.023 0.000 1.068 78 R CA 1.450 57.615 56.100 0.109 0.000 1.004 78 R CB -0.741 29.548 30.300 -0.018 0.000 0.873 78 R HN 0.319 nan 8.270 nan 0.000 0.467 79 Y N 0.824 121.219 120.300 0.159 0.000 2.485 79 Y HA 0.271 4.822 4.550 0.001 0.000 0.260 79 Y C 0.103 176.067 175.900 0.108 0.000 1.173 79 Y CA -0.083 58.093 58.100 0.126 0.000 1.252 79 Y CB 1.034 39.561 38.460 0.111 0.000 1.123 79 Y HN -0.076 nan 8.280 nan 0.000 0.524 80 T N 1.642 116.357 114.554 0.268 0.000 2.807 80 T HA 0.603 4.953 4.350 0.001 0.000 0.279 80 T C -0.512 174.266 174.700 0.130 0.000 0.993 80 T CA -0.670 61.533 62.100 0.171 0.000 0.970 80 T CB 1.597 70.638 68.868 0.289 0.000 0.950 80 T HN -0.036 nan 8.240 nan 0.000 0.441 81 V N 0.645 120.524 119.914 -0.058 0.000 3.001 81 V HA 0.837 4.958 4.120 0.001 0.000 0.314 81 V C -0.749 175.327 176.094 -0.031 0.000 1.099 81 V CA -1.147 61.110 62.300 -0.072 0.000 0.989 81 V CB 2.134 33.663 31.823 -0.489 0.000 1.040 81 V HN 0.909 nan 8.190 nan 0.000 0.434 82 E N 1.273 121.558 120.200 0.140 0.000 2.248 82 E HA 0.556 4.906 4.350 0.001 0.000 0.267 82 E C -1.059 175.702 176.600 0.268 0.000 0.877 82 E CA -0.741 55.741 56.400 0.137 0.000 0.759 82 E CB 1.734 31.596 29.700 0.271 0.000 1.182 82 E HN 1.103 nan 8.360 nan 0.000 0.418 83 H N 0.598 119.846 119.070 0.297 0.000 2.499 83 H HA 0.639 5.196 4.556 0.001 0.000 0.352 83 H C -0.979 174.566 175.328 0.361 0.000 1.237 83 H CA -0.945 55.315 56.048 0.352 0.000 1.343 83 H CB 1.520 31.457 29.762 0.292 0.000 1.578 83 H HN 0.160 nan 8.280 nan 0.000 0.577 84 S N 1.156 117.245 115.700 0.649 0.000 2.746 84 S HA 0.407 4.878 4.470 0.001 0.000 0.273 84 S C -1.379 173.435 174.600 0.357 0.000 1.172 84 S CA -0.809 57.761 58.200 0.618 0.000 1.116 84 S CB 0.659 64.327 63.200 0.780 0.000 1.057 84 S HN 0.529 nan 8.310 nan 0.000 0.483 85 V N 4.503 124.358 119.914 -0.097 0.000 2.444 85 V HA 0.582 4.702 4.120 0.001 0.000 0.294 85 V C -1.425 174.091 176.094 -0.962 0.000 1.022 85 V CA -0.529 61.533 62.300 -0.397 0.000 0.850 85 V CB 0.919 32.532 31.823 -0.350 0.000 0.992 85 V HN 0.809 nan 8.190 nan 0.000 0.426 86 Y N 2.561 122.593 120.300 -0.446 0.000 2.492 86 Y HA 0.699 5.249 4.550 0.001 0.000 0.346 86 Y C -0.222 175.522 175.900 -0.260 0.000 0.997 86 Y CA -0.929 56.955 58.100 -0.361 0.000 1.025 86 Y CB 2.441 40.660 38.460 -0.401 0.000 1.263 86 Y HN 0.363 nan 8.280 nan 0.000 0.454 87 V N 1.951 121.893 119.914 0.046 0.000 2.513 87 V HA 0.228 4.348 4.120 0.001 0.000 0.299 87 V C -0.344 175.837 176.094 0.146 0.000 1.035 87 V CA -1.060 61.285 62.300 0.076 0.000 0.889 87 V CB 1.417 33.269 31.823 0.048 0.000 0.988 87 V HN 0.827 nan 8.190 nan 0.000 0.440 88 H N 7.672 126.800 119.070 0.097 0.000 3.034 88 H HA 0.076 4.633 4.556 0.001 0.000 0.324 88 H C -1.357 173.978 175.328 0.011 0.000 1.015 88 H CA -0.647 55.459 56.048 0.096 0.000 1.429 88 H CB 1.294 31.164 29.762 0.181 0.000 1.429 88 H HN 0.407 nan 8.280 nan 0.000 0.585 89 P HA -0.197 nan 4.420 nan 0.000 0.219 89 P C 0.521 177.765 177.300 -0.094 0.000 1.146 89 P CA 1.699 64.553 63.100 -0.409 0.000 0.808 89 P CB 0.105 31.195 31.700 -1.016 0.000 0.779 90 A N -1.167 121.767 122.820 0.190 0.000 2.251 90 A HA -0.021 4.300 4.320 0.001 0.000 0.209 90 A C 1.178 178.510 177.584 -0.420 0.000 1.187 90 A CA 0.377 52.367 52.037 -0.079 0.000 0.823 90 A CB -0.865 18.079 19.000 -0.094 0.000 0.846 90 A HN 0.247 nan 8.150 nan 0.000 0.486 91 H N -0.155 118.964 119.070 0.082 0.000 2.575 91 H HA 0.186 4.742 4.556 0.001 0.000 0.256 91 H C -0.280 175.059 175.328 0.019 0.000 1.162 91 H CA -0.250 55.817 56.048 0.032 0.000 0.969 91 H CB 0.207 29.984 29.762 0.026 0.000 1.796 91 H HN 0.602 nan 8.280 nan 0.000 0.607 92 Q N -0.137 119.695 119.800 0.052 0.000 2.382 92 Q HA 0.288 4.628 4.340 0.001 0.000 0.229 92 Q C 0.938 176.947 176.000 0.016 0.000 1.006 92 Q CA 0.247 56.069 55.803 0.033 0.000 0.916 92 Q CB 1.290 30.036 28.738 0.013 0.000 1.235 92 Q HN 0.521 nan 8.270 nan 0.000 0.512 93 G N 0.890 109.697 108.800 0.010 0.000 2.168 93 G HA2 -0.317 3.643 3.960 0.001 0.000 0.257 93 G HA3 -0.317 3.643 3.960 0.001 0.000 0.257 93 G C 0.427 175.331 174.900 0.006 0.000 0.997 93 G CA 0.645 45.747 45.100 0.003 0.000 0.708 93 G HN 0.570 nan 8.290 nan 0.000 0.520 94 K N -0.324 120.085 120.400 0.015 0.000 2.399 94 K HA 0.408 4.729 4.320 0.001 0.000 0.204 94 K C 1.733 178.336 176.600 0.005 0.000 1.023 94 K CA 0.210 56.508 56.287 0.017 0.000 1.127 94 K CB 0.469 32.994 32.500 0.042 0.000 0.856 94 K HN 1.176 nan 8.250 nan 0.000 0.514 95 G N 1.813 110.610 108.800 -0.004 0.000 2.179 95 G HA2 -0.292 3.669 3.960 0.001 0.000 0.257 95 G HA3 -0.292 3.669 3.960 0.001 0.000 0.257 95 G C 0.709 175.593 174.900 -0.026 0.000 1.010 95 G CA 0.283 45.373 45.100 -0.017 0.000 0.736 95 G HN 0.276 nan 8.290 nan 0.000 0.513 96 L N -0.063 121.149 121.223 -0.019 0.000 2.056 96 L HA 0.062 4.403 4.340 0.001 0.000 0.207 96 L C 3.165 179.999 176.870 -0.060 0.000 1.078 96 L CA 1.627 56.450 54.840 -0.029 0.000 0.749 96 L CB -0.777 41.277 42.059 -0.009 0.000 0.901 96 L HN 0.356 nan 8.230 nan 0.000 0.433 97 G N -0.142 108.613 108.800 -0.075 0.000 2.476 97 G HA2 -0.334 3.626 3.960 0.001 0.000 0.218 97 G HA3 -0.334 3.626 3.960 0.001 0.000 0.218 97 G C 1.754 176.569 174.900 -0.142 0.000 1.164 97 G CA 0.946 45.970 45.100 -0.127 0.000 0.768 97 G HN 0.256 nan 8.290 nan 0.000 0.560 98 R N 0.419 120.853 120.500 -0.109 0.000 2.075 98 R HA -0.021 4.319 4.340 0.001 0.000 0.232 98 R C 2.609 178.858 176.300 -0.085 0.000 1.126 98 R CA 1.537 57.573 56.100 -0.105 0.000 0.963 98 R CB -0.205 30.053 30.300 -0.071 0.000 0.858 98 R HN 0.312 nan 8.270 nan 0.000 0.435 99 K N 0.222 120.582 120.400 -0.065 0.000 2.026 99 K HA -0.123 4.198 4.320 0.001 0.000 0.208 99 K C 2.173 178.738 176.600 -0.058 0.000 1.048 99 K CA 1.359 57.615 56.287 -0.051 0.000 0.929 99 K CB -0.156 32.320 32.500 -0.040 0.000 0.713 99 K HN 0.164 nan 8.250 nan 0.000 0.439 100 L N 0.672 121.853 121.223 -0.071 0.000 2.017 100 L HA -0.212 4.128 4.340 0.001 0.000 0.208 100 L C 2.423 179.245 176.870 -0.080 0.000 1.073 100 L CA 0.646 55.444 54.840 -0.069 0.000 0.745 100 L CB -0.405 41.609 42.059 -0.076 0.000 0.894 100 L HN 0.171 nan 8.230 nan 0.000 0.432 101 L N -0.803 120.339 121.223 -0.135 0.000 2.046 101 L HA -0.175 4.166 4.340 0.001 0.000 0.208 101 L C 2.593 179.426 176.870 -0.062 0.000 1.077 101 L CA 1.754 56.493 54.840 -0.168 0.000 0.747 101 L CB -0.641 41.229 42.059 -0.316 0.000 0.896 101 L HN 0.099 nan 8.230 nan 0.000 0.432 102 S N -0.461 115.208 115.700 -0.051 0.000 2.359 102 S HA -0.247 4.223 4.470 0.001 0.000 0.224 102 S C 2.074 176.675 174.600 0.003 0.000 1.035 102 S CA 1.563 59.756 58.200 -0.013 0.000 1.018 102 S CB -0.385 62.803 63.200 -0.020 0.000 0.876 102 S HN 0.448 nan 8.310 nan 0.000 0.448 103 R N 1.226 121.719 120.500 -0.011 0.000 2.092 103 R HA 0.057 4.397 4.340 0.001 0.000 0.231 103 R C 2.040 178.361 176.300 0.035 0.000 1.119 103 R CA 1.071 57.166 56.100 -0.008 0.000 0.970 103 R CB -0.913 29.357 30.300 -0.049 0.000 0.864 103 R HN 0.364 nan 8.270 nan 0.000 0.440 104 L N 0.141 121.399 121.223 0.058 0.000 2.093 104 L HA 0.021 4.361 4.340 0.001 0.000 0.208 104 L C 2.005 179.001 176.870 0.209 0.000 1.085 104 L CA 1.551 56.486 54.840 0.160 0.000 0.755 104 L CB -0.291 41.869 42.059 0.168 0.000 0.904 104 L HN 0.282 nan 8.230 nan 0.000 0.435 105 I N -0.510 120.135 120.570 0.125 0.000 2.163 105 I HA -0.320 3.851 4.170 0.001 0.000 0.243 105 I C 2.045 178.205 176.117 0.072 0.000 1.085 105 I CA 1.424 62.776 61.300 0.086 0.000 1.347 105 I CB -0.533 37.500 38.000 0.056 0.000 1.044 105 I HN 0.279 nan 8.210 nan 0.000 0.408 106 D N 0.666 121.109 120.400 0.072 0.000 2.116 106 D HA -0.189 4.451 4.640 0.001 0.000 0.193 106 D C 2.132 178.508 176.300 0.125 0.000 0.998 106 D CA 1.189 55.233 54.000 0.074 0.000 0.836 106 D CB -0.302 40.534 40.800 0.059 0.000 0.951 106 D HN 0.330 nan 8.370 nan 0.000 0.449 107 E N 0.613 120.923 120.200 0.183 0.000 2.110 107 E HA -0.093 4.257 4.350 0.001 0.000 0.193 107 E C 2.103 178.918 176.600 0.358 0.000 0.988 107 E CA 0.768 57.335 56.400 0.278 0.000 0.804 107 E CB -0.287 29.596 29.700 0.304 0.000 0.745 107 E HN 0.242 nan 8.360 nan 0.000 0.458 108 A N 1.572 124.586 122.820 0.323 0.000 1.902 108 A HA -0.175 4.145 4.320 0.001 0.000 0.217 108 A C 2.196 179.804 177.584 0.039 0.000 1.181 108 A CA 1.253 53.324 52.037 0.056 0.000 0.623 108 A CB -0.380 18.453 19.000 -0.278 0.000 0.818 108 A HN 0.100 nan 8.150 nan 0.000 0.443 109 R N -0.699 119.831 120.500 0.050 0.000 2.073 109 R HA -0.089 4.251 4.340 0.001 0.000 0.234 109 R C 2.429 178.787 176.300 0.097 0.000 1.134 109 R CA 1.526 57.653 56.100 0.046 0.000 0.952 109 R CB -0.331 29.984 30.300 0.025 0.000 0.850 109 R HN 0.481 nan 8.270 nan 0.000 0.433 110 R N -0.113 120.464 120.500 0.128 0.000 2.127 110 R HA -0.107 4.233 4.340 0.001 0.000 0.238 110 R C 2.094 178.490 176.300 0.159 0.000 1.134 110 R CA 1.239 57.424 56.100 0.141 0.000 0.975 110 R CB -0.315 30.079 30.300 0.157 0.000 0.865 110 R HN 0.253 nan 8.270 nan 0.000 0.447 111 C N -0.046 119.375 119.300 0.201 0.000 2.539 111 C HA 0.156 4.617 4.460 0.001 0.000 0.271 111 C C 1.561 176.658 174.990 0.177 0.000 1.412 111 C CA 0.561 59.714 59.018 0.226 0.000 1.729 111 C CB -0.987 26.971 27.740 0.363 0.000 1.739 111 C HN 0.827 nan 8.230 nan 0.000 0.570 112 G N 0.840 109.733 108.800 0.156 0.000 2.155 112 G HA2 -0.222 3.739 3.960 0.001 0.000 0.257 112 G HA3 -0.222 3.739 3.960 0.001 0.000 0.257 112 G C 0.062 175.091 174.900 0.216 0.000 0.983 112 G CA 0.029 45.242 45.100 0.188 0.000 0.676 112 G HN 0.479 nan 8.290 nan 0.000 0.528 113 K N -0.499 119.972 120.400 0.118 0.000 2.295 113 K HA 0.305 4.626 4.320 0.001 0.000 0.270 113 K C 0.921 177.592 176.600 0.117 0.000 1.011 113 K CA -0.210 56.137 56.287 0.100 0.000 0.953 113 K CB 0.989 33.414 32.500 -0.126 0.000 0.956 113 K HN 0.391 nan 8.250 nan 0.000 0.477 114 H N 0.217 119.326 119.070 0.066 0.000 2.486 114 H HA 0.174 4.730 4.556 0.001 0.000 0.287 114 H C 0.117 175.384 175.328 -0.101 0.000 1.010 114 H CA 0.650 56.675 56.048 -0.039 0.000 1.324 114 H CB 0.649 30.391 29.762 -0.033 0.000 1.446 114 H HN 0.233 nan 8.280 nan 0.000 0.537 118 A N 2.000 124.759 122.820 -0.101 0.000 2.343 118 A HA 0.867 5.188 4.320 0.001 0.000 0.308 118 A C 0.104 177.732 177.584 0.073 0.000 1.092 118 A CA -0.022 51.878 52.037 -0.227 0.000 0.751 118 A CB 1.660 20.322 19.000 -0.564 0.000 1.203 118 A HN 1.571 nan 8.150 nan 0.000 0.452 119 G N 2.113 111.039 108.800 0.211 0.000 2.404 119 G HA2 0.537 4.497 3.960 0.001 0.000 0.316 119 G HA3 0.537 4.497 3.960 0.001 0.000 0.316 119 G C -0.464 174.580 174.900 0.240 0.000 1.074 119 G CA -0.208 44.958 45.100 0.109 0.000 0.989 119 G HN 0.647 nan 8.290 nan 0.000 0.430 120 I N 1.547 122.178 120.570 0.103 0.000 2.377 120 I HA 0.228 4.398 4.170 0.001 0.000 0.293 120 I C 0.397 176.648 176.117 0.224 0.000 0.987 120 I CA -0.914 60.456 61.300 0.116 0.000 1.185 120 I CB 2.115 40.063 38.000 -0.086 0.000 1.341 120 I HN 0.336 nan 8.210 nan 0.000 0.455 121 E N 4.133 124.399 120.200 0.110 0.000 2.415 121 E HA 0.028 4.379 4.350 0.001 0.000 0.263 121 E C 0.504 177.132 176.600 0.046 0.000 0.995 121 E CA 0.264 56.682 56.400 0.029 0.000 0.915 121 E CB 1.030 30.490 29.700 -0.400 0.000 0.951 121 E HN 0.658 nan 8.360 nan 0.000 0.449 122 S N 3.935 119.690 115.700 0.092 0.000 2.442 122 S HA -0.128 4.342 4.470 0.001 0.000 0.236 122 S C 1.295 175.917 174.600 0.035 0.000 1.007 122 S CA 0.646 58.879 58.200 0.056 0.000 0.965 122 S CB 0.125 63.362 63.200 0.061 0.000 0.773 122 S HN 0.481 nan 8.310 nan 0.000 0.504 123 Q N 1.209 121.026 119.800 0.028 0.000 2.451 123 Q HA 0.158 4.499 4.340 0.001 0.000 0.206 123 Q C 0.488 176.492 176.000 0.007 0.000 0.947 123 Q CA 0.133 55.948 55.803 0.019 0.000 0.937 123 Q CB -0.532 28.218 28.738 0.020 0.000 1.025 123 Q HN 0.326 nan 8.270 nan 0.000 0.511 124 N N 1.218 119.916 118.700 -0.004 0.000 2.971 124 N HA 0.088 4.828 4.740 0.001 0.000 0.294 124 N C 0.634 176.149 175.510 0.009 0.000 1.210 124 N CA 0.123 53.168 53.050 -0.008 0.000 1.157 124 N CB 0.258 38.728 38.487 -0.028 0.000 1.450 124 N HN 0.084 nan 8.380 nan 0.000 0.527 125 A N 2.204 125.035 122.820 0.018 0.000 1.978 125 A HA -0.144 4.176 4.320 0.001 0.000 0.220 125 A C 2.215 179.821 177.584 0.036 0.000 1.170 125 A CA 1.778 53.834 52.037 0.033 0.000 0.636 125 A CB -0.635 18.384 19.000 0.031 0.000 0.810 125 A HN 0.592 nan 8.150 nan 0.000 0.448 126 A N -0.805 122.029 122.820 0.023 0.000 1.865 126 A HA -0.147 4.174 4.320 0.001 0.000 0.217 126 A C 2.520 180.122 177.584 0.030 0.000 1.191 126 A CA 2.309 54.359 52.037 0.021 0.000 0.623 126 A CB -1.053 17.952 19.000 0.008 0.000 0.826 126 A HN 0.588 nan 8.150 nan 0.000 0.444 127 S N -0.633 115.088 115.700 0.036 0.000 2.368 127 S HA -0.090 4.381 4.470 0.001 0.000 0.224 127 S C 1.918 176.601 174.600 0.138 0.000 1.029 127 S CA 1.252 59.505 58.200 0.089 0.000 0.988 127 S CB -0.565 62.672 63.200 0.062 0.000 0.838 127 S HN 0.457 nan 8.310 nan 0.000 0.462 128 I N 1.430 122.027 120.570 0.046 0.000 2.163 128 I HA -0.210 3.960 4.170 0.001 0.000 0.243 128 I C 2.856 179.020 176.117 0.078 0.000 1.085 128 I CA 1.602 62.907 61.300 0.009 0.000 1.347 128 I CB -0.413 37.600 38.000 0.022 0.000 1.044 128 I HN 0.321 nan 8.210 nan 0.000 0.408 129 R N 1.022 121.594 120.500 0.119 0.000 2.073 129 R HA -0.225 4.115 4.340 0.001 0.000 0.234 129 R C 2.432 178.796 176.300 0.107 0.000 1.134 129 R CA 1.749 57.937 56.100 0.146 0.000 0.952 129 R CB -0.458 29.894 30.300 0.087 0.000 0.850 129 R HN 0.241 nan 8.270 nan 0.000 0.433 130 L N 0.798 122.046 121.223 0.041 0.000 2.013 130 L HA -0.210 4.130 4.340 0.001 0.000 0.212 130 L C 1.900 178.699 176.870 -0.118 0.000 1.073 130 L CA 2.142 56.950 54.840 -0.055 0.000 0.753 130 L CB -0.768 41.215 42.059 -0.127 0.000 0.890 130 L HN 0.264 nan 8.230 nan 0.000 0.432 131 H N -1.692 117.294 119.070 -0.140 0.000 2.353 131 H HA -0.116 4.441 4.556 0.001 0.000 0.300 131 H C 2.243 177.603 175.328 0.054 0.000 1.090 131 H CA 1.852 57.758 56.048 -0.237 0.000 1.327 131 H CB -0.198 29.266 29.762 -0.496 0.000 1.383 131 H HN 0.432 nan 8.280 nan 0.000 0.508 132 H N -0.079 119.095 119.070 0.172 0.000 2.352 132 H HA -0.124 4.433 4.556 0.001 0.000 0.299 132 H C 2.461 177.858 175.328 0.115 0.000 1.097 132 H CA 1.659 57.795 56.048 0.146 0.000 1.311 132 H CB -0.444 29.374 29.762 0.092 0.000 1.377 132 H HN 0.452 nan 8.280 nan 0.000 0.504 133 S N 0.233 116.053 115.700 0.200 0.000 2.447 133 S HA -0.048 4.422 4.470 0.001 0.000 0.233 133 S C 1.865 176.527 174.600 0.103 0.000 1.006 133 S CA 0.645 58.913 58.200 0.113 0.000 0.957 133 S CB -0.404 62.832 63.200 0.060 0.000 0.773 133 S HN 0.313 nan 8.310 nan 0.000 0.507 134 L N 0.815 122.125 121.223 0.146 0.000 2.700 134 L HA 0.412 4.752 4.340 0.001 0.000 0.234 134 L C 1.575 178.568 176.870 0.205 0.000 1.156 134 L CA 0.243 55.183 54.840 0.166 0.000 0.946 134 L CB -0.053 42.112 42.059 0.177 0.000 1.216 134 L HN 0.586 nan 8.230 nan 0.000 0.493 135 G N -0.558 108.364 108.800 0.203 0.000 2.157 135 G HA2 -0.278 3.683 3.960 0.001 0.000 0.239 135 G HA3 -0.278 3.683 3.960 0.001 0.000 0.239 135 G C 0.084 175.028 174.900 0.072 0.000 0.982 135 G CA -0.527 44.631 45.100 0.097 0.000 0.650 135 G HN 0.131 nan 8.290 nan 0.000 0.527 136 F N 0.883 120.866 119.950 0.055 0.000 2.410 136 F HA 0.649 5.176 4.527 0.000 0.000 0.334 136 F C 1.050 176.877 175.800 0.044 0.000 1.134 136 F CA 0.701 58.727 58.000 0.042 0.000 1.227 136 F CB 1.550 40.601 39.000 0.086 0.000 1.194 136 F HN 0.030 nan 8.300 nan 0.000 0.571 137 T N 1.332 115.998 114.554 0.186 0.000 2.924 137 T HA 0.576 4.927 4.350 0.001 0.000 0.291 137 T C -1.105 173.658 174.700 0.104 0.000 1.045 137 T CA -0.719 61.471 62.100 0.150 0.000 1.015 137 T CB 1.087 70.015 68.868 0.100 0.000 1.103 137 T HN 0.266 nan 8.240 nan 0.000 0.496 138 V N 4.260 124.236 119.914 0.104 0.000 2.470 138 V HA 0.302 4.423 4.120 0.001 0.000 0.276 138 V C 1.517 177.660 176.094 0.081 0.000 1.040 138 V CA 0.519 62.865 62.300 0.077 0.000 1.008 138 V CB 0.843 32.722 31.823 0.093 0.000 0.990 138 V HN 1.144 nan 8.190 nan 0.000 0.477 139 T N 0.803 115.410 114.554 0.088 0.000 3.043 139 T HA 0.639 4.989 4.350 0.001 0.000 0.272 139 T C 0.163 174.938 174.700 0.125 0.000 0.990 139 T CA 0.426 62.574 62.100 0.081 0.000 0.897 139 T CB 0.574 69.461 68.868 0.032 0.000 1.111 139 T HN 0.952 nan 8.240 nan 0.000 0.529 140 A N 0.468 123.386 122.820 0.165 0.000 2.574 140 A HA 0.831 5.151 4.320 0.001 0.000 0.297 140 A C -1.368 176.270 177.584 0.089 0.000 1.062 140 A CA -0.719 51.423 52.037 0.175 0.000 0.686 140 A CB 2.149 21.369 19.000 0.368 0.000 1.285 140 A HN 0.205 nan 8.150 nan 0.000 0.403 144 Q N 0.072 119.843 119.800 -0.048 0.000 2.481 144 Q HA -0.198 4.142 4.340 0.001 0.000 0.272 144 Q C 0.995 176.930 176.000 -0.108 0.000 1.157 144 Q CA 1.039 56.782 55.803 -0.099 0.000 0.935 144 Q CB -2.121 26.356 28.738 -0.435 0.000 1.338 144 Q HN 0.560 nan 8.270 nan 0.000 0.494 145 V N -4.241 115.644 119.914 -0.049 0.000 3.129 145 V HA 0.299 4.419 4.120 0.001 0.000 0.259 145 V C 0.930 177.015 176.094 -0.014 0.000 1.116 145 V CA 1.293 63.548 62.300 -0.075 0.000 1.127 145 V CB 0.625 32.360 31.823 -0.147 0.000 0.742 145 V HN 0.327 nan 8.190 nan 0.000 0.474 146 G N -0.182 108.689 108.800 0.119 0.000 2.600 146 G HA2 0.666 4.626 3.960 0.001 0.000 0.303 146 G HA3 0.666 4.626 3.960 0.001 0.000 0.303 146 G C -1.116 174.003 174.900 0.366 0.000 1.253 146 G CA -0.102 45.142 45.100 0.240 0.000 0.974 146 G HN 1.056 nan 8.290 nan 0.000 0.483 147 V N -2.258 117.825 119.914 0.281 0.000 2.925 147 V HA 0.962 5.082 4.120 0.001 0.000 0.311 147 V C -0.817 175.287 176.094 0.017 0.000 1.104 147 V CA -1.156 61.227 62.300 0.139 0.000 0.954 147 V CB 1.727 33.562 31.823 0.021 0.000 1.022 147 V HN 0.991 nan 8.190 nan 0.000 0.427 148 K N 2.398 122.743 120.400 -0.092 0.000 2.587 148 K HA 0.608 4.928 4.320 0.001 0.000 0.276 148 K C -1.099 175.356 176.600 -0.241 0.000 0.956 148 K CA -0.748 55.327 56.287 -0.354 0.000 0.857 148 K CB 1.435 33.571 32.500 -0.607 0.000 1.431 148 K HN 0.817 nan 8.250 nan 0.000 0.420 149 F N 1.143 121.041 119.950 -0.087 0.000 3.084 149 F HA -0.217 4.310 4.527 0.001 0.000 0.286 149 F C 0.985 176.723 175.800 -0.103 0.000 0.855 149 F CA 1.529 59.474 58.000 -0.091 0.000 1.091 149 F CB -2.050 36.900 39.000 -0.084 0.000 1.177 149 F HN 0.947 nan 8.300 nan 0.000 0.542 150 G N -0.157 108.623 108.800 -0.032 0.000 2.162 150 G HA2 -0.341 3.620 3.960 0.001 0.000 0.260 150 G HA3 -0.341 3.620 3.960 0.001 0.000 0.260 150 G C 0.327 175.113 174.900 -0.191 0.000 0.976 150 G CA 0.337 45.370 45.100 -0.112 0.000 0.655 150 G HN 0.933 nan 8.290 nan 0.000 0.533 151 R N -1.233 119.180 120.500 -0.145 0.000 2.803 151 R HA 0.636 4.976 4.340 0.001 0.000 0.276 151 R C -0.166 176.049 176.300 -0.143 0.000 0.978 151 R CA -1.398 54.595 56.100 -0.179 0.000 0.939 151 R CB 1.135 31.425 30.300 -0.017 0.000 1.179 151 R HN 0.155 nan 8.270 nan 0.000 0.472 152 W N 2.010 123.340 121.300 0.049 0.000 2.158 152 W HA 0.304 4.966 4.660 0.002 0.000 0.339 152 W C -0.140 176.424 176.519 0.075 0.000 1.294 152 W CA -0.596 56.782 57.345 0.055 0.000 1.231 152 W CB 0.463 29.948 29.460 0.041 0.000 1.143 152 W HN 0.182 nan 8.180 nan 0.000 0.571 153 L N 3.019 124.479 121.223 0.395 0.000 2.381 153 L HA 0.385 4.726 4.340 0.001 0.000 0.268 153 L C -0.519 176.520 176.870 0.282 0.000 0.997 153 L CA -1.188 53.836 54.840 0.307 0.000 0.818 153 L CB 1.573 43.843 42.059 0.351 0.000 1.310 153 L HN 0.285 nan 8.230 nan 0.000 0.416 154 D N 2.396 122.927 120.400 0.218 0.000 2.229 154 D HA 0.547 5.187 4.640 0.001 0.000 0.249 154 D C -0.690 175.727 176.300 0.195 0.000 1.027 154 D CA -0.198 53.888 54.000 0.142 0.000 0.923 154 D CB 2.764 43.616 40.800 0.086 0.000 1.174 154 D HN 0.247 nan 8.370 nan 0.000 0.443 155 L N 0.399 121.649 121.223 0.045 0.000 2.341 155 L HA 0.452 4.793 4.340 0.001 0.000 0.278 155 L C -0.800 175.992 176.870 -0.129 0.000 1.005 155 L CA -0.277 54.538 54.840 -0.041 0.000 0.818 155 L CB 1.712 43.532 42.059 -0.398 0.000 1.259 155 L HN 0.201 nan 8.230 nan 0.000 0.418 156 T N 4.709 119.204 114.554 -0.099 0.000 2.770 156 T HA 0.468 4.818 4.350 0.001 0.000 0.283 156 T C -0.380 174.235 174.700 -0.142 0.000 0.988 156 T CA -0.060 61.986 62.100 -0.090 0.000 0.957 156 T CB 0.585 69.437 68.868 -0.026 0.000 0.930 156 T HN 0.303 nan 8.240 nan 0.000 0.443 160 L N 1.327 122.236 121.223 -0.523 0.000 2.372 160 L HA 0.427 4.767 4.340 0.001 0.000 0.274 160 L C -0.928 175.656 176.870 -0.475 0.000 0.988 160 L CA -0.091 54.312 54.840 -0.730 0.000 0.833 160 L CB 2.048 43.250 42.059 -1.428 0.000 1.236 160 L HN 0.784 nan 8.230 nan 0.000 0.410 161 Q N 3.593 123.159 119.800 -0.390 0.000 2.304 161 Q HA 0.282 4.623 4.340 0.001 0.000 0.260 161 Q C 0.033 175.798 176.000 -0.390 0.000 0.965 161 Q CA -0.022 55.519 55.803 -0.436 0.000 0.898 161 Q CB 1.031 29.524 28.738 -0.409 0.000 1.196 161 Q HN 0.905 nan 8.270 nan 0.000 0.402 162 L N 2.796 123.778 121.223 -0.401 0.000 2.554 162 L HA 0.187 4.527 4.340 0.001 0.000 0.225 162 L C -0.206 176.523 176.870 -0.236 0.000 1.104 162 L CA 0.172 54.848 54.840 -0.273 0.000 0.866 162 L CB 0.027 41.956 42.059 -0.216 0.000 1.047 162 L HN 0.726 nan 8.230 nan 0.000 0.468 163 D N -3.080 117.145 120.400 -0.291 0.000 2.665 163 D HA 0.114 4.755 4.640 0.001 0.000 0.287 163 D C -0.435 175.758 176.300 -0.178 0.000 1.266 163 D CA -0.694 53.140 54.000 -0.278 0.000 0.830 163 D CB 0.672 41.125 40.800 -0.579 0.000 1.356 163 D HN -0.121 nan 8.370 nan 0.000 0.437 164 E N -1.371 118.774 120.200 -0.091 0.000 2.585 164 E HA 0.103 4.453 4.350 0.001 0.000 0.206 164 E C -0.445 176.236 176.600 0.134 0.000 1.007 164 E CA -0.410 56.010 56.400 0.032 0.000 1.028 164 E CB -0.000 29.713 29.700 0.021 0.000 1.087 164 E HN 0.394 nan 8.360 nan 0.000 0.455 165 H N 0.318 119.431 119.070 0.072 0.000 3.070 165 H HA 0.017 4.573 4.556 0.001 0.000 0.313 165 H C 1.387 176.675 175.328 -0.067 0.000 0.997 165 H CA -0.176 55.859 56.048 -0.021 0.000 1.438 165 H CB 1.139 30.855 29.762 -0.077 0.000 1.455 165 H HN 0.235 nan 8.280 nan 0.000 0.575 166 A N 3.798 126.651 122.820 0.054 0.000 1.940 166 A HA 0.072 4.393 4.320 0.001 0.000 0.219 166 A C 1.171 178.715 177.584 -0.068 0.000 1.176 166 A CA 1.546 53.577 52.037 -0.010 0.000 0.631 166 A CB 0.084 19.074 19.000 -0.017 0.000 0.814 166 A HN 0.739 nan 8.150 nan 0.000 0.446 167 A N -1.242 121.518 122.820 -0.100 0.000 2.587 167 A HA 0.637 4.957 4.320 0.001 0.000 0.293 167 A C -2.590 174.856 177.584 -0.229 0.000 1.087 167 A CA -1.217 50.723 52.037 -0.161 0.000 0.692 167 A CB 0.274 19.206 19.000 -0.114 0.000 1.291 167 A HN 0.149 nan 8.150 nan 0.000 0.407 168 P HA 0.000 nan 4.420 nan 0.000 0.216 168 P CA 0.000 62.802 63.100 -0.496 0.000 0.800 168 P CB 0.000 31.356 31.700 -0.573 0.000 0.726