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 2p9x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGRDILTKT IILALREVAP GLEAVLEAHL RATLNSGIEL AYDDPQKFKE DATA SEQUENCE AVSKLFGEYS ARLLEMVIIS KLKGRLGEDI EANSLEELVS EIRKIYGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.418 174.600 -0.304 0.000 1.055 2 S CA 0.000 58.065 58.200 -0.225 0.000 1.107 2 S CB 0.000 63.081 63.200 -0.199 0.000 0.593 3 K N 0.451 120.655 120.400 -0.326 0.000 2.063 3 K HA -0.023 4.347 4.320 0.082 0.000 0.208 3 K C 2.146 178.367 176.600 -0.631 0.000 1.048 3 K CA 1.756 57.759 56.287 -0.475 0.000 0.928 3 K CB -0.828 31.315 32.500 -0.595 0.000 0.713 3 K HN 0.715 nan 8.250 nan 0.000 0.442 4 G N 1.087 109.507 108.800 -0.633 0.000 2.408 4 G HA2 -0.257 3.752 3.960 0.082 0.000 0.217 4 G HA3 -0.257 3.752 3.960 0.082 0.000 0.217 4 G C 1.491 176.178 174.900 -0.356 0.000 1.150 4 G CA 0.501 45.382 45.100 -0.365 0.000 0.776 4 G HN 0.212 nan 8.290 nan 0.000 0.542 5 R N 0.244 120.282 120.500 -0.771 0.000 2.075 5 R HA -0.080 4.309 4.340 0.082 0.000 0.232 5 R C 2.185 178.228 176.300 -0.428 0.000 1.126 5 R CA 1.786 57.276 56.100 -1.017 0.000 0.963 5 R CB -0.354 29.251 30.300 -1.158 0.000 0.858 5 R HN 0.352 nan 8.270 nan 0.000 0.435 6 D N 0.153 120.350 120.400 -0.340 0.000 2.097 6 D HA -0.144 4.546 4.640 0.082 0.000 0.195 6 D C 1.855 178.060 176.300 -0.158 0.000 0.989 6 D CA 1.520 55.392 54.000 -0.213 0.000 0.827 6 D CB -0.032 40.652 40.800 -0.194 0.000 0.966 6 D HN 0.313 nan 8.370 nan 0.000 0.456 7 I N -0.104 120.365 120.570 -0.169 0.000 2.226 7 I HA -0.191 4.029 4.170 0.082 0.000 0.245 7 I C 2.305 178.395 176.117 -0.045 0.000 1.100 7 I CA 0.474 61.720 61.300 -0.090 0.000 1.374 7 I CB -0.238 37.718 38.000 -0.072 0.000 1.057 7 I HN 0.159 nan 8.210 nan 0.000 0.413 8 L N 0.362 121.562 121.223 -0.039 0.000 2.027 8 L HA -0.154 4.235 4.340 0.082 0.000 0.206 8 L C 2.471 179.319 176.870 -0.038 0.000 1.074 8 L CA 2.116 56.955 54.840 -0.001 0.000 0.745 8 L CB -0.954 41.150 42.059 0.074 0.000 0.898 8 L HN 0.135 nan 8.230 nan 0.000 0.433 9 T N -0.566 113.948 114.554 -0.067 0.000 2.708 9 T HA -0.213 4.187 4.350 0.082 0.000 0.266 9 T C 1.902 176.577 174.700 -0.042 0.000 1.037 9 T CA 1.752 63.812 62.100 -0.067 0.000 1.146 9 T CB -0.215 68.606 68.868 -0.079 0.000 0.865 9 T HN 0.138 nan 8.240 nan 0.000 0.435 10 K N 1.039 121.413 120.400 -0.043 0.000 2.057 10 K HA -0.041 4.328 4.320 0.082 0.000 0.207 10 K C 2.322 178.916 176.600 -0.010 0.000 1.049 10 K CA 1.501 57.773 56.287 -0.025 0.000 0.931 10 K CB -0.901 31.580 32.500 -0.031 0.000 0.714 10 K HN 0.253 nan 8.250 nan 0.000 0.440 11 T N 1.057 115.605 114.554 -0.009 0.000 2.746 11 T HA -0.078 4.321 4.350 0.082 0.000 0.267 11 T C 1.801 176.508 174.700 0.012 0.000 1.039 11 T CA 1.602 63.705 62.100 0.005 0.000 1.142 11 T CB -0.208 68.666 68.868 0.010 0.000 0.866 11 T HN 0.155 nan 8.240 nan 0.000 0.444 12 I N 0.428 121.000 120.570 0.003 0.000 2.202 12 I HA -0.116 4.103 4.170 0.082 0.000 0.242 12 I C 2.259 178.402 176.117 0.043 0.000 1.091 12 I CA 1.264 62.576 61.300 0.021 0.000 1.368 12 I CB -0.395 37.596 38.000 -0.014 0.000 1.058 12 I HN 0.208 nan 8.210 nan 0.000 0.410 13 I N 0.635 121.223 120.570 0.030 0.000 2.208 13 I HA -0.320 3.899 4.170 0.082 0.000 0.245 13 I C 2.449 178.587 176.117 0.035 0.000 1.097 13 I CA 1.549 62.872 61.300 0.038 0.000 1.363 13 I CB -0.258 37.756 38.000 0.024 0.000 1.051 13 I HN 0.209 nan 8.210 nan 0.000 0.413 14 L N 0.194 121.432 121.223 0.025 0.000 2.093 14 L HA -0.178 4.212 4.340 0.082 0.000 0.208 14 L C 2.820 179.707 176.870 0.028 0.000 1.085 14 L CA 1.154 56.007 54.840 0.023 0.000 0.755 14 L CB -0.730 41.338 42.059 0.016 0.000 0.904 14 L HN 0.243 nan 8.230 nan 0.000 0.435 15 A N 0.365 123.206 122.820 0.035 0.000 1.902 15 A HA -0.148 4.222 4.320 0.082 0.000 0.217 15 A C 2.240 179.852 177.584 0.046 0.000 1.181 15 A CA 1.319 53.380 52.037 0.040 0.000 0.623 15 A CB -0.633 18.396 19.000 0.048 0.000 0.818 15 A HN 0.357 nan 8.150 nan 0.000 0.443 16 L N -1.209 120.050 121.223 0.060 0.000 2.046 16 L HA -0.178 4.212 4.340 0.082 0.000 0.208 16 L C 2.802 179.701 176.870 0.048 0.000 1.077 16 L CA 1.473 56.353 54.840 0.067 0.000 0.747 16 L CB -0.532 41.581 42.059 0.089 0.000 0.896 16 L HN 0.341 nan 8.230 nan 0.000 0.432 17 R N -0.106 120.418 120.500 0.040 0.000 2.115 17 R HA -0.173 4.216 4.340 0.082 0.000 0.230 17 R C 2.192 178.506 176.300 0.023 0.000 1.111 17 R CA 1.149 57.267 56.100 0.030 0.000 0.976 17 R CB -0.159 30.157 30.300 0.026 0.000 0.870 17 R HN 0.418 nan 8.270 nan 0.000 0.445 18 E N 0.524 120.738 120.200 0.022 0.000 2.107 18 E HA -0.124 4.275 4.350 0.082 0.000 0.191 18 E C 1.786 178.393 176.600 0.012 0.000 0.982 18 E CA 0.808 57.217 56.400 0.016 0.000 0.809 18 E CB 0.271 29.981 29.700 0.016 0.000 0.756 18 E HN 0.071 nan 8.360 nan 0.000 0.459 19 V N 0.902 120.824 119.914 0.015 0.000 2.237 19 V HA -0.089 4.080 4.120 0.082 0.000 0.245 19 V C 0.980 177.073 176.094 -0.001 0.000 1.046 19 V CA 1.487 63.789 62.300 0.004 0.000 1.007 19 V CB -0.343 31.483 31.823 0.004 0.000 0.638 19 V HN 0.436 nan 8.190 nan 0.000 0.445 20 A N -1.949 120.876 122.820 0.008 0.000 2.599 20 A HA 0.602 4.972 4.320 0.082 0.000 0.294 20 A C -2.213 175.382 177.584 0.019 0.000 1.055 20 A CA -0.352 51.690 52.037 0.007 0.000 0.683 20 A CB 0.450 19.449 19.000 -0.002 0.000 1.278 20 A HN 0.056 nan 8.150 nan 0.000 0.412 21 P HA -0.158 nan 4.420 nan 0.000 0.216 21 P C 1.271 178.589 177.300 0.030 0.000 1.154 21 P CA 2.366 65.479 63.100 0.021 0.000 0.865 21 P CB 0.107 31.817 31.700 0.017 0.000 0.789 22 G N -1.267 107.553 108.800 0.034 0.000 3.088 22 G HA2 0.011 4.021 3.960 0.082 0.000 0.217 22 G HA3 0.011 4.021 3.960 0.082 0.000 0.217 22 G C 1.302 176.241 174.900 0.066 0.000 1.159 22 G CA -0.138 44.989 45.100 0.046 0.000 0.760 22 G HN 0.151 nan 8.290 nan 0.000 0.550 23 L N 0.914 122.178 121.223 0.069 0.000 2.046 23 L HA 0.017 4.406 4.340 0.082 0.000 0.208 23 L C 2.462 179.396 176.870 0.106 0.000 1.077 23 L CA 2.275 57.176 54.840 0.103 0.000 0.747 23 L CB -0.397 41.714 42.059 0.087 0.000 0.896 23 L HN 0.397 nan 8.230 nan 0.000 0.432 24 E N -0.699 119.551 120.200 0.083 0.000 2.058 24 E HA -0.266 4.134 4.350 0.082 0.000 0.194 24 E C 2.076 178.722 176.600 0.077 0.000 0.997 24 E CA 1.328 57.777 56.400 0.082 0.000 0.801 24 E CB -0.175 29.562 29.700 0.063 0.000 0.746 24 E HN 0.603 nan 8.360 nan 0.000 0.450 25 A N 0.408 123.266 122.820 0.064 0.000 1.902 25 A HA -0.127 4.242 4.320 0.082 0.000 0.217 25 A C 2.397 180.017 177.584 0.061 0.000 1.181 25 A CA 1.421 53.491 52.037 0.055 0.000 0.623 25 A CB -0.588 18.439 19.000 0.045 0.000 0.818 25 A HN 0.232 nan 8.150 nan 0.000 0.443 26 V N -0.361 119.597 119.914 0.075 0.000 2.270 26 V HA -0.207 3.963 4.120 0.082 0.000 0.245 26 V C 2.480 178.610 176.094 0.060 0.000 1.043 26 V CA 1.930 64.273 62.300 0.071 0.000 1.014 26 V CB -0.732 31.161 31.823 0.116 0.000 0.645 26 V HN 0.586 nan 8.190 nan 0.000 0.447 27 L N 0.235 121.510 121.223 0.087 0.000 2.046 27 L HA -0.143 4.247 4.340 0.082 0.000 0.208 27 L C 2.302 179.233 176.870 0.102 0.000 1.077 27 L CA 1.925 56.814 54.840 0.082 0.000 0.747 27 L CB -0.759 41.373 42.059 0.122 0.000 0.896 27 L HN 0.364 nan 8.230 nan 0.000 0.432 28 E N -0.657 119.598 120.200 0.092 0.000 2.106 28 E HA -0.175 4.225 4.350 0.082 0.000 0.192 28 E C 2.190 178.822 176.600 0.054 0.000 0.984 28 E CA 1.043 57.489 56.400 0.076 0.000 0.806 28 E CB -0.240 29.499 29.700 0.066 0.000 0.750 28 E HN 0.652 nan 8.360 nan 0.000 0.458 29 A N 0.606 123.458 122.820 0.054 0.000 1.902 29 A HA -0.242 4.128 4.320 0.082 0.000 0.217 29 A C 1.924 179.531 177.584 0.039 0.000 1.181 29 A CA 1.938 53.998 52.037 0.038 0.000 0.623 29 A CB -0.701 18.321 19.000 0.037 0.000 0.818 29 A HN 0.328 nan 8.150 nan 0.000 0.443 30 H N 0.002 119.039 119.070 -0.055 0.000 2.321 30 H HA 0.004 4.599 4.556 0.065 0.000 0.300 30 H C 1.710 176.998 175.328 -0.066 0.000 1.087 30 H CA 1.998 57.993 56.048 -0.087 0.000 1.319 30 H CB -0.283 29.387 29.762 -0.153 0.000 1.379 30 H HN 0.351 nan 8.280 nan 0.000 0.501 31 L N -0.437 120.729 121.223 -0.094 0.000 2.093 31 L HA -0.109 4.280 4.340 0.082 0.000 0.208 31 L C 2.738 179.547 176.870 -0.101 0.000 1.085 31 L CA 1.363 56.125 54.840 -0.129 0.000 0.755 31 L CB -0.317 41.751 42.059 0.013 0.000 0.904 31 L HN 0.199 nan 8.230 nan 0.000 0.435 32 R N 0.553 121.021 120.500 -0.054 0.000 2.066 32 R HA -0.104 4.286 4.340 0.082 0.000 0.232 32 R C 2.302 178.565 176.300 -0.061 0.000 1.131 32 R CA 1.609 57.687 56.100 -0.038 0.000 0.955 32 R CB -0.437 29.856 30.300 -0.012 0.000 0.851 32 R HN 0.291 nan 8.270 nan 0.000 0.432 33 A N -0.867 121.905 122.820 -0.079 0.000 1.969 33 A HA -0.114 4.255 4.320 0.082 0.000 0.218 33 A C 2.107 179.622 177.584 -0.115 0.000 1.169 33 A CA 1.882 53.871 52.037 -0.080 0.000 0.635 33 A CB -0.749 18.215 19.000 -0.060 0.000 0.810 33 A HN 0.612 nan 8.150 nan 0.000 0.445 34 T N -3.888 110.545 114.554 -0.201 0.000 3.040 34 T HA 0.336 4.736 4.350 0.082 0.000 0.252 34 T C 1.090 175.702 174.700 -0.146 0.000 1.064 34 T CA 0.887 62.863 62.100 -0.208 0.000 1.110 34 T CB -0.060 68.585 68.868 -0.372 0.000 0.921 34 T HN 0.227 nan 8.240 nan 0.000 0.480 35 L N 0.349 121.495 121.223 -0.129 0.000 3.386 35 L HA 0.431 4.821 4.340 0.082 0.000 0.307 35 L C 0.392 177.237 176.870 -0.042 0.000 1.235 35 L CA -0.338 54.459 54.840 -0.073 0.000 1.056 35 L CB 0.000 42.022 42.059 -0.063 0.000 1.453 35 L HN 0.198 nan 8.230 nan 0.000 0.615 36 N N 0.989 119.662 118.700 -0.045 0.000 2.714 36 N HA -0.197 4.593 4.740 0.082 0.000 0.252 36 N C -0.770 174.736 175.510 -0.007 0.000 1.014 36 N CA 0.868 53.903 53.050 -0.024 0.000 0.735 36 N CB -0.593 37.883 38.487 -0.018 0.000 0.924 36 N HN 0.343 nan 8.380 nan 0.000 0.540 37 S N -1.798 113.901 115.700 -0.002 0.000 2.667 37 S HA 0.914 5.433 4.470 0.082 0.000 0.292 37 S C 0.571 175.196 174.600 0.041 0.000 1.126 37 S CA -0.388 57.827 58.200 0.025 0.000 0.881 37 S CB 2.062 65.288 63.200 0.043 0.000 1.132 37 S HN 0.510 nan 8.310 nan 0.000 0.492 38 G N -0.018 108.817 108.800 0.059 0.000 2.887 38 G HA2 0.527 4.537 3.960 0.082 0.000 0.277 38 G HA3 0.527 4.537 3.960 0.082 0.000 0.277 38 G C 0.540 175.513 174.900 0.121 0.000 1.346 38 G CA -0.704 44.440 45.100 0.073 0.000 1.058 38 G HN 0.564 nan 8.290 nan 0.000 0.535 39 I N 1.168 121.810 120.570 0.120 0.000 2.567 39 I HA -0.101 4.119 4.170 0.082 0.000 0.257 39 I C 2.680 178.809 176.117 0.020 0.000 1.184 39 I CA 1.052 62.437 61.300 0.141 0.000 1.451 39 I CB -0.796 37.265 38.000 0.103 0.000 1.089 39 I HN 0.683 nan 8.210 nan 0.000 0.441 40 E N 1.045 121.257 120.200 0.021 0.000 2.401 40 E HA -0.228 4.171 4.350 0.082 0.000 0.199 40 E C 2.106 178.725 176.600 0.032 0.000 1.023 40 E CA 0.717 57.117 56.400 -0.000 0.000 0.859 40 E CB -0.810 28.889 29.700 -0.002 0.000 0.780 40 E HN 0.376 nan 8.360 nan 0.000 0.523 41 L N 1.337 122.600 121.223 0.067 0.000 2.191 41 L HA -0.033 4.356 4.340 0.082 0.000 0.212 41 L C 2.389 179.279 176.870 0.034 0.000 1.103 41 L CA 1.657 56.565 54.840 0.113 0.000 0.769 41 L CB -0.639 41.557 42.059 0.229 0.000 0.908 41 L HN 0.148 nan 8.230 nan 0.000 0.438 42 A N -1.243 121.417 122.820 -0.268 0.000 1.940 42 A HA -0.295 4.074 4.320 0.082 0.000 0.219 42 A C 2.241 179.714 177.584 -0.185 0.000 1.176 42 A CA 2.029 53.704 52.037 -0.603 0.000 0.631 42 A CB -0.990 17.324 19.000 -1.143 0.000 0.814 42 A HN 0.647 nan 8.150 nan 0.000 0.446 43 Y N 0.575 120.766 120.300 -0.181 0.000 2.231 43 Y HA -0.053 4.547 4.550 0.084 0.000 0.294 43 Y C 1.760 177.630 175.900 -0.049 0.000 1.120 43 Y CA 1.462 59.503 58.100 -0.098 0.000 1.141 43 Y CB 0.036 38.445 38.460 -0.085 0.000 1.022 43 Y HN 0.307 nan 8.280 nan 0.000 0.523 44 D N -0.324 120.175 120.400 0.164 0.000 2.144 44 D HA -0.116 4.574 4.640 0.082 0.000 0.199 44 D C 0.117 176.416 176.300 -0.001 0.000 0.984 44 D CA 1.690 55.748 54.000 0.097 0.000 0.834 44 D CB 0.015 40.885 40.800 0.117 0.000 0.955 44 D HN 0.305 nan 8.370 nan 0.000 0.465 45 D N -1.358 119.049 120.400 0.011 0.000 2.668 45 D HA 0.070 4.759 4.640 0.082 0.000 0.247 45 D C -1.997 174.336 176.300 0.055 0.000 1.268 45 D CA -1.348 52.662 54.000 0.018 0.000 0.842 45 D CB 1.354 42.179 40.800 0.042 0.000 1.399 45 D HN -0.145 nan 8.370 nan 0.000 0.530 46 P HA -0.233 nan 4.420 nan 0.000 0.216 46 P C 1.451 178.828 177.300 0.128 0.000 1.153 46 P CA 1.141 64.278 63.100 0.062 0.000 0.858 46 P CB 0.515 32.207 31.700 -0.012 0.000 0.789 47 Q N 0.430 120.272 119.800 0.070 0.000 2.084 47 Q HA -0.190 4.200 4.340 0.082 0.000 0.202 47 Q C 2.449 178.494 176.000 0.075 0.000 0.978 47 Q CA 1.725 57.565 55.803 0.062 0.000 0.844 47 Q CB -0.291 28.464 28.738 0.029 0.000 0.898 47 Q HN 0.109 nan 8.270 nan 0.000 0.426 48 K N -0.519 119.929 120.400 0.081 0.000 2.097 48 K HA -0.161 4.208 4.320 0.082 0.000 0.205 48 K C 1.864 178.525 176.600 0.101 0.000 1.050 48 K CA 1.166 57.495 56.287 0.070 0.000 0.938 48 K CB -0.259 32.278 32.500 0.062 0.000 0.718 48 K HN 0.253 nan 8.250 nan 0.000 0.442 49 F N 1.784 121.743 119.950 0.016 0.000 2.102 49 F HA -0.148 4.390 4.527 0.019 0.000 0.298 49 F C 1.818 177.641 175.800 0.038 0.000 1.105 49 F CA 1.603 59.621 58.000 0.031 0.000 1.239 49 F CB 0.039 39.060 39.000 0.035 0.000 0.991 49 F HN -0.095 nan 8.300 nan 0.000 0.474 50 K N 0.139 120.627 120.400 0.147 0.000 2.057 50 K HA -0.252 4.118 4.320 0.082 0.000 0.207 50 K C 2.181 178.751 176.600 -0.049 0.000 1.049 50 K CA 1.784 58.095 56.287 0.040 0.000 0.931 50 K CB -0.398 32.162 32.500 0.100 0.000 0.714 50 K HN 0.439 nan 8.250 nan 0.000 0.440 51 E N 0.677 120.865 120.200 -0.020 0.000 2.085 51 E HA -0.219 4.180 4.350 0.082 0.000 0.194 51 E C 1.912 178.484 176.600 -0.047 0.000 0.994 51 E CA 1.151 57.535 56.400 -0.028 0.000 0.801 51 E CB -0.047 29.647 29.700 -0.010 0.000 0.743 51 E HN 0.317 nan 8.360 nan 0.000 0.453 52 A N 0.566 123.342 122.820 -0.073 0.000 1.902 52 A HA -0.131 4.239 4.320 0.082 0.000 0.217 52 A C 2.403 179.964 177.584 -0.037 0.000 1.181 52 A CA 1.517 53.534 52.037 -0.032 0.000 0.623 52 A CB -0.635 18.306 19.000 -0.099 0.000 0.818 52 A HN 0.233 nan 8.150 nan 0.000 0.443 53 V N -0.469 119.304 119.914 -0.236 0.000 2.427 53 V HA -0.186 3.983 4.120 0.082 0.000 0.248 53 V C 2.740 178.750 176.094 -0.139 0.000 1.051 53 V CA 2.175 64.332 62.300 -0.238 0.000 1.048 53 V CB -0.742 30.913 31.823 -0.281 0.000 0.666 53 V HN 0.639 nan 8.190 nan 0.000 0.456 54 S N -0.554 115.090 115.700 -0.092 0.000 2.382 54 S HA -0.212 4.307 4.470 0.082 0.000 0.228 54 S C 2.037 176.594 174.600 -0.071 0.000 1.027 54 S CA 1.576 59.742 58.200 -0.057 0.000 0.991 54 S CB -0.194 62.974 63.200 -0.053 0.000 0.823 54 S HN 0.613 nan 8.310 nan 0.000 0.469 55 K N 0.115 120.472 120.400 -0.070 0.000 2.217 55 K HA 0.014 4.384 4.320 0.082 0.000 0.202 55 K C 1.880 178.356 176.600 -0.207 0.000 1.051 55 K CA 0.871 57.122 56.287 -0.060 0.000 0.952 55 K CB -0.159 32.368 32.500 0.045 0.000 0.736 55 K HN 0.292 nan 8.250 nan 0.000 0.453 56 L N -0.646 120.299 121.223 -0.464 0.000 2.049 56 L HA 0.004 4.393 4.340 0.082 0.000 0.203 56 L C 1.119 177.590 176.870 -0.665 0.000 1.074 56 L CA 1.856 56.163 54.840 -0.889 0.000 0.749 56 L CB 0.014 41.238 42.059 -1.392 0.000 0.907 56 L HN 0.007 nan 8.230 nan 0.000 0.439 57 F N -0.335 119.519 119.950 -0.161 0.000 2.746 57 F HA 0.623 5.191 4.527 0.068 0.000 0.320 57 F C 1.031 176.808 175.800 -0.038 0.000 1.097 57 F CA -0.017 57.933 58.000 -0.084 0.000 1.195 57 F CB -0.073 38.887 39.000 -0.067 0.000 1.056 57 F HN 0.164 nan 8.300 nan 0.000 0.562 58 G N 0.715 109.573 108.800 0.098 0.000 2.612 58 G HA2 -0.191 3.818 3.960 0.082 0.000 0.686 58 G HA3 -0.191 3.818 3.960 0.082 0.000 0.686 58 G C 0.325 175.231 174.900 0.010 0.000 1.274 58 G CA -0.199 44.935 45.100 0.056 0.000 0.849 58 G HN 0.199 nan 8.290 nan 0.000 0.595 59 E N -0.819 119.314 120.200 -0.112 0.000 2.152 59 E HA -0.067 4.332 4.350 0.082 0.000 0.192 59 E C 1.881 178.370 176.600 -0.185 0.000 0.983 59 E CA 1.510 57.796 56.400 -0.191 0.000 0.818 59 E CB -0.091 29.423 29.700 -0.310 0.000 0.758 59 E HN 0.600 nan 8.360 nan 0.000 0.467 60 Y N 0.231 120.544 120.300 0.022 0.000 2.145 60 Y HA -0.173 4.434 4.550 0.097 0.000 0.286 60 Y C 2.855 178.763 175.900 0.013 0.000 1.145 60 Y CA 1.366 59.475 58.100 0.014 0.000 1.148 60 Y CB -0.823 37.641 38.460 0.006 0.000 0.981 60 Y HN 0.042 nan 8.280 nan 0.000 0.507 61 S N -0.314 115.485 115.700 0.166 0.000 2.383 61 S HA -0.172 4.348 4.470 0.082 0.000 0.227 61 S C 2.302 176.952 174.600 0.083 0.000 1.026 61 S CA 1.001 59.254 58.200 0.088 0.000 0.981 61 S CB -0.577 62.667 63.200 0.072 0.000 0.818 61 S HN 0.440 nan 8.310 nan 0.000 0.472 62 A N 2.131 124.998 122.820 0.079 0.000 1.902 62 A HA -0.044 4.325 4.320 0.082 0.000 0.217 62 A C 2.269 179.887 177.584 0.057 0.000 1.181 62 A CA 1.084 53.154 52.037 0.056 0.000 0.623 62 A CB -0.563 18.443 19.000 0.011 0.000 0.818 62 A HN 0.412 nan 8.150 nan 0.000 0.443 63 R N -0.408 120.118 120.500 0.044 0.000 2.081 63 R HA -0.038 4.352 4.340 0.082 0.000 0.235 63 R C 2.108 178.445 176.300 0.061 0.000 1.131 63 R CA 1.259 57.388 56.100 0.048 0.000 0.960 63 R CB -1.001 29.325 30.300 0.042 0.000 0.856 63 R HN 0.610 nan 8.270 nan 0.000 0.436 64 L N 0.439 121.701 121.223 0.065 0.000 2.042 64 L HA -0.217 4.173 4.340 0.082 0.000 0.210 64 L C 2.463 179.365 176.870 0.054 0.000 1.076 64 L CA 0.863 55.734 54.840 0.052 0.000 0.749 64 L CB -0.514 41.567 42.059 0.037 0.000 0.893 64 L HN 0.131 nan 8.230 nan 0.000 0.432 65 L N 0.043 121.307 121.223 0.068 0.000 2.046 65 L HA -0.226 4.164 4.340 0.082 0.000 0.208 65 L C 2.446 179.381 176.870 0.109 0.000 1.077 65 L CA 1.789 56.684 54.840 0.093 0.000 0.747 65 L CB -0.557 41.577 42.059 0.125 0.000 0.896 65 L HN 0.268 nan 8.230 nan 0.000 0.432 66 E N -0.769 119.497 120.200 0.110 0.000 2.058 66 E HA -0.285 4.115 4.350 0.082 0.000 0.194 66 E C 2.179 178.823 176.600 0.074 0.000 0.997 66 E CA 1.918 58.382 56.400 0.107 0.000 0.801 66 E CB -0.196 29.559 29.700 0.092 0.000 0.746 66 E HN 0.561 nan 8.360 nan 0.000 0.450 67 M N -0.080 119.556 119.600 0.060 0.000 2.108 67 M HA -0.181 4.349 4.480 0.082 0.000 0.261 67 M C 2.316 178.642 176.300 0.043 0.000 1.066 67 M CA 1.136 56.464 55.300 0.046 0.000 1.107 67 M CB -0.053 32.571 32.600 0.040 0.000 1.356 67 M HN 0.070 nan 8.290 nan 0.000 0.406 68 V N 0.506 120.448 119.914 0.047 0.000 2.343 68 V HA -0.254 3.916 4.120 0.082 0.000 0.247 68 V C 2.168 178.290 176.094 0.046 0.000 1.051 68 V CA 1.701 64.026 62.300 0.043 0.000 1.036 68 V CB -0.520 31.329 31.823 0.043 0.000 0.654 68 V HN 0.432 nan 8.190 nan 0.000 0.451 69 I N -0.377 120.229 120.570 0.060 0.000 2.179 69 I HA -0.260 3.960 4.170 0.082 0.000 0.242 69 I C 2.280 178.421 176.117 0.040 0.000 1.088 69 I CA 1.801 63.133 61.300 0.053 0.000 1.357 69 I CB -0.313 37.726 38.000 0.066 0.000 1.051 69 I HN 0.234 nan 8.210 nan 0.000 0.409 70 I N 0.035 120.630 120.570 0.041 0.000 2.226 70 I HA -0.286 3.933 4.170 0.082 0.000 0.245 70 I C 2.625 178.760 176.117 0.029 0.000 1.100 70 I CA 1.288 62.608 61.300 0.033 0.000 1.374 70 I CB -0.362 37.658 38.000 0.032 0.000 1.057 70 I HN 0.152 nan 8.210 nan 0.000 0.413 71 S N 0.478 116.195 115.700 0.029 0.000 2.368 71 S HA -0.140 4.380 4.470 0.082 0.000 0.225 71 S C 1.994 176.608 174.600 0.024 0.000 1.030 71 S CA 1.139 59.354 58.200 0.024 0.000 0.999 71 S CB -0.107 63.107 63.200 0.023 0.000 0.844 71 S HN 0.293 nan 8.310 nan 0.000 0.459 72 K N 0.918 121.334 120.400 0.026 0.000 2.097 72 K HA 0.109 4.478 4.320 0.082 0.000 0.205 72 K C 1.973 178.589 176.600 0.026 0.000 1.050 72 K CA 0.572 56.874 56.287 0.025 0.000 0.938 72 K CB -0.707 31.809 32.500 0.027 0.000 0.718 72 K HN 0.254 nan 8.250 nan 0.000 0.442 73 L N 1.740 122.981 121.223 0.029 0.000 2.109 73 L HA -0.085 4.304 4.340 0.082 0.000 0.207 73 L C 1.940 178.831 176.870 0.034 0.000 1.086 73 L CA 1.683 56.544 54.840 0.035 0.000 0.760 73 L CB -0.212 41.870 42.059 0.039 0.000 0.910 73 L HN 0.013 nan 8.230 nan 0.000 0.437 74 K N -1.000 119.416 120.400 0.027 0.000 2.097 74 K HA -0.084 4.286 4.320 0.082 0.000 0.206 74 K C 1.926 178.538 176.600 0.020 0.000 1.049 74 K CA 1.156 57.456 56.287 0.022 0.000 0.933 74 K CB -0.565 31.946 32.500 0.018 0.000 0.717 74 K HN 0.499 nan 8.250 nan 0.000 0.442 75 G N 0.875 109.687 108.800 0.020 0.000 2.484 75 G HA2 -0.211 3.799 3.960 0.082 0.000 0.218 75 G HA3 -0.211 3.799 3.960 0.082 0.000 0.218 75 G C 1.577 176.489 174.900 0.021 0.000 1.130 75 G CA 0.165 45.276 45.100 0.018 0.000 0.784 75 G HN 0.053 nan 8.290 nan 0.000 0.543 76 R N -0.249 120.267 120.500 0.027 0.000 2.100 76 R HA 0.291 4.680 4.340 0.082 0.000 0.220 76 R C 2.156 178.481 176.300 0.041 0.000 1.091 76 R CA 0.673 56.792 56.100 0.032 0.000 0.986 76 R CB -0.423 29.899 30.300 0.036 0.000 0.888 76 R HN 0.407 nan 8.270 nan 0.000 0.444 77 L N -2.078 119.170 121.223 0.042 0.000 2.546 77 L HA 0.351 4.741 4.340 0.082 0.000 0.182 77 L C 0.767 177.648 176.870 0.018 0.000 1.167 77 L CA 0.555 55.421 54.840 0.044 0.000 0.845 77 L CB 0.143 42.235 42.059 0.054 0.000 1.134 77 L HN 0.174 nan 8.230 nan 0.000 0.500 78 G N -0.899 107.908 108.800 0.012 0.000 2.740 78 G HA2 0.327 4.337 3.960 0.082 0.000 0.296 78 G HA3 0.327 4.337 3.960 0.082 0.000 0.296 78 G C -0.261 174.643 174.900 0.006 0.000 1.439 78 G CA -0.335 44.766 45.100 0.003 0.000 1.066 78 G HN 0.178 nan 8.290 nan 0.000 0.527 79 E N 0.607 120.810 120.200 0.005 0.000 2.233 79 E HA -0.147 4.252 4.350 0.082 0.000 0.199 79 E C 0.182 176.785 176.600 0.006 0.000 1.004 79 E CA 1.715 58.119 56.400 0.007 0.000 0.819 79 E CB 0.088 29.791 29.700 0.005 0.000 0.738 79 E HN 0.694 nan 8.360 nan 0.000 0.478 80 D N -0.574 119.827 120.400 0.003 0.000 2.735 80 D HA 0.242 4.932 4.640 0.082 0.000 0.291 80 D C -0.474 175.826 176.300 -0.000 0.000 1.205 80 D CA -0.266 53.735 54.000 0.003 0.000 0.777 80 D CB -0.026 40.774 40.800 0.001 0.000 1.234 80 D HN -0.056 nan 8.370 nan 0.000 0.520 81 I N 0.678 121.249 120.570 0.002 0.000 2.948 81 I HA -0.050 4.169 4.170 0.082 0.000 0.290 81 I C 1.363 177.482 176.117 0.003 0.000 1.226 81 I CA 0.429 61.730 61.300 0.001 0.000 1.413 81 I CB 0.895 38.900 38.000 0.007 0.000 1.352 81 I HN 0.283 nan 8.210 nan 0.000 0.597 82 E N 3.343 123.544 120.200 0.001 0.000 2.476 82 E HA 0.175 4.574 4.350 0.082 0.000 0.199 82 E C 0.372 176.975 176.600 0.006 0.000 1.021 82 E CA -0.273 56.129 56.400 0.003 0.000 0.907 82 E CB 0.445 30.145 29.700 -0.000 0.000 0.974 82 E HN 0.736 nan 8.360 nan 0.000 0.489 83 A N 1.883 124.707 122.820 0.007 0.000 2.584 83 A HA -0.077 4.292 4.320 0.082 0.000 0.239 83 A C 0.630 178.222 177.584 0.013 0.000 1.043 83 A CA 0.295 52.337 52.037 0.009 0.000 0.756 83 A CB 0.085 19.091 19.000 0.011 0.000 0.963 83 A HN 0.205 nan 8.150 nan 0.000 0.511 84 N N 0.121 118.829 118.700 0.012 0.000 2.184 84 N HA 0.084 4.874 4.740 0.082 0.000 0.206 84 N C -0.191 175.331 175.510 0.020 0.000 1.151 84 N CA 0.821 53.880 53.050 0.016 0.000 0.878 84 N CB 0.489 38.984 38.487 0.013 0.000 1.014 84 N HN 0.793 nan 8.380 nan 0.000 0.512 85 S N -0.783 114.928 115.700 0.019 0.000 2.588 85 S HA 0.340 4.860 4.470 0.082 0.000 0.275 85 S C 0.560 175.176 174.600 0.025 0.000 1.130 85 S CA -0.727 57.488 58.200 0.025 0.000 0.855 85 S CB 1.774 64.985 63.200 0.019 0.000 1.116 85 S HN -0.089 nan 8.310 nan 0.000 0.472 86 L N 1.342 122.588 121.223 0.039 0.000 2.083 86 L HA 0.083 4.473 4.340 0.082 0.000 0.209 86 L C 2.192 179.064 176.870 0.004 0.000 1.083 86 L CA 2.073 56.933 54.840 0.032 0.000 0.752 86 L CB -1.061 41.040 42.059 0.070 0.000 0.899 86 L HN 0.905 nan 8.230 nan 0.000 0.433 87 E N -0.224 119.980 120.200 0.005 0.000 2.051 87 E HA -0.218 4.181 4.350 0.082 0.000 0.192 87 E C 2.119 178.705 176.600 -0.025 0.000 0.991 87 E CA 1.689 58.078 56.400 -0.017 0.000 0.799 87 E CB -0.172 29.523 29.700 -0.008 0.000 0.748 87 E HN 0.574 nan 8.360 nan 0.000 0.449 88 E N 0.033 120.227 120.200 -0.010 0.000 2.150 88 E HA -0.165 4.235 4.350 0.082 0.000 0.193 88 E C 1.988 178.583 176.600 -0.008 0.000 0.985 88 E CA 0.513 56.907 56.400 -0.009 0.000 0.814 88 E CB -0.053 29.646 29.700 -0.001 0.000 0.752 88 E HN 0.107 nan 8.360 nan 0.000 0.466 89 L N 0.574 121.795 121.223 -0.003 0.000 2.046 89 L HA -0.153 4.237 4.340 0.082 0.000 0.208 89 L C 2.182 179.054 176.870 0.003 0.000 1.077 89 L CA 1.329 56.173 54.840 0.007 0.000 0.747 89 L CB -0.205 41.863 42.059 0.014 0.000 0.896 89 L HN -0.059 nan 8.230 nan 0.000 0.432 90 V N -1.179 118.714 119.914 -0.035 0.000 2.427 90 V HA -0.232 3.938 4.120 0.082 0.000 0.248 90 V C 2.551 178.597 176.094 -0.079 0.000 1.051 90 V CA 1.761 64.006 62.300 -0.092 0.000 1.048 90 V CB -0.537 31.154 31.823 -0.219 0.000 0.666 90 V HN 0.475 nan 8.190 nan 0.000 0.456 91 S N -0.298 115.365 115.700 -0.061 0.000 2.368 91 S HA -0.196 4.323 4.470 0.082 0.000 0.225 91 S C 1.904 176.499 174.600 -0.009 0.000 1.030 91 S CA 1.533 59.709 58.200 -0.040 0.000 0.999 91 S CB -0.263 62.917 63.200 -0.032 0.000 0.844 91 S HN 0.704 nan 8.310 nan 0.000 0.459 92 E N 0.845 121.045 120.200 -0.000 0.000 2.072 92 E HA -0.073 4.327 4.350 0.082 0.000 0.191 92 E C 2.046 178.662 176.600 0.027 0.000 0.985 92 E CA 0.889 57.292 56.400 0.006 0.000 0.801 92 E CB -0.338 29.364 29.700 0.003 0.000 0.750 92 E HN 0.500 nan 8.360 nan 0.000 0.452 93 I N 1.048 121.662 120.570 0.074 0.000 2.226 93 I HA -0.256 3.963 4.170 0.082 0.000 0.245 93 I C 2.573 178.832 176.117 0.238 0.000 1.100 93 I CA 1.127 62.535 61.300 0.180 0.000 1.374 93 I CB -0.224 37.932 38.000 0.259 0.000 1.057 93 I HN 0.008 nan 8.210 nan 0.000 0.413 94 R N 0.773 121.371 120.500 0.164 0.000 2.120 94 R HA -0.135 4.254 4.340 0.082 0.000 0.234 94 R C 2.235 178.597 176.300 0.103 0.000 1.123 94 R CA 1.116 57.312 56.100 0.161 0.000 0.975 94 R CB -0.157 30.186 30.300 0.072 0.000 0.866 94 R HN 0.370 nan 8.270 nan 0.000 0.446 95 K N 0.382 120.808 120.400 0.044 0.000 2.103 95 K HA -0.033 4.336 4.320 0.082 0.000 0.204 95 K C 2.039 178.618 176.600 -0.035 0.000 1.052 95 K CA 1.013 57.303 56.287 0.006 0.000 0.945 95 K CB -0.016 32.478 32.500 -0.010 0.000 0.722 95 K HN 0.148 nan 8.250 nan 0.000 0.443 96 I N -0.024 120.490 120.570 -0.093 0.000 2.226 96 I HA -0.263 3.957 4.170 0.082 0.000 0.245 96 I C 1.410 177.303 176.117 -0.372 0.000 1.100 96 I CA 1.449 62.583 61.300 -0.278 0.000 1.374 96 I CB -0.087 37.642 38.000 -0.451 0.000 1.057 96 I HN 0.137 nan 8.210 nan 0.000 0.413 97 Y N 0.556 120.873 120.300 0.028 0.000 2.457 97 Y HA 0.306 4.904 4.550 0.080 0.000 0.263 97 Y C 1.605 177.520 175.900 0.025 0.000 1.164 97 Y CA 0.104 58.219 58.100 0.025 0.000 1.274 97 Y CB -0.106 38.372 38.460 0.030 0.000 1.097 97 Y HN 0.224 nan 8.280 nan 0.000 0.523 98 G N 1.364 110.234 108.800 0.115 0.000 2.314 98 G HA2 -0.274 3.735 3.960 0.082 0.000 0.292 98 G HA3 -0.274 3.735 3.960 0.082 0.000 0.292 98 G C -0.116 174.845 174.900 0.102 0.000 1.059 98 G CA 0.301 45.451 45.100 0.083 0.000 0.982 98 G HN 0.449 nan 8.290 nan 0.000 0.505 99 E N 0.000 120.279 120.200 0.132 0.000 2.725 99 E HA 0.000 4.399 4.350 0.082 0.000 0.291 99 E CA 0.000 56.478 56.400 0.130 0.000 0.976 99 E CB 0.000 29.814 29.700 0.190 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440