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 2ao9_1_B DATA FIRST_RESID 14 DATA SEQUENCE MAKLDELKQK LTAKQIQAAY LLVENELMEX XXXEKRTQDE MANELGINRT DATA SEQUENCE TLWEWRTKNQ DFIAFKSEVA DSFLAEKREQ VYSKLMQLIL GPQPSVKAMQ DATA SEQUENCE LYMQRFGLLT DKKVIEGD 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.325 176.300 0.041 0.000 1.140 14 M CA 0.000 55.321 55.300 0.035 0.000 0.988 14 M CB 0.000 32.616 32.600 0.027 0.000 1.302 15 A N 0.669 123.505 122.820 0.027 0.000 1.855 15 A HA -0.107 4.213 4.320 0.000 0.000 0.215 15 A C 2.010 179.615 177.584 0.034 0.000 1.191 15 A CA 2.186 54.238 52.037 0.026 0.000 0.613 15 A CB -0.620 18.389 19.000 0.015 0.000 0.829 15 A HN 0.537 nan 8.150 nan 0.000 0.442 16 K N -0.495 119.923 120.400 0.029 0.000 2.057 16 K HA -0.027 4.293 4.320 0.000 0.000 0.206 16 K C 1.921 178.563 176.600 0.071 0.000 1.050 16 K CA 1.150 57.457 56.287 0.033 0.000 0.935 16 K CB -0.286 32.221 32.500 0.012 0.000 0.715 16 K HN 0.460 nan 8.250 nan 0.000 0.439 17 L N 0.904 122.179 121.223 0.088 0.000 2.017 17 L HA -0.230 4.111 4.340 0.000 0.000 0.208 17 L C 1.855 178.872 176.870 0.245 0.000 1.073 17 L CA 1.422 56.377 54.840 0.191 0.000 0.745 17 L CB -0.379 41.779 42.059 0.165 0.000 0.894 17 L HN 0.213 nan 8.230 nan 0.000 0.432 18 D N -0.574 119.909 120.400 0.138 0.000 2.117 18 D HA -0.214 4.427 4.640 0.000 0.000 0.198 18 D C 2.014 178.343 176.300 0.047 0.000 0.982 18 D CA 0.962 55.014 54.000 0.085 0.000 0.828 18 D CB -0.103 40.730 40.800 0.055 0.000 0.967 18 D HN 0.327 nan 8.370 nan 0.000 0.464 19 E N 0.456 120.685 120.200 0.049 0.000 2.058 19 E HA -0.175 4.176 4.350 0.000 0.000 0.194 19 E C 2.094 178.710 176.600 0.026 0.000 0.997 19 E CA 0.801 57.218 56.400 0.028 0.000 0.801 19 E CB -0.134 29.583 29.700 0.028 0.000 0.746 19 E HN 0.258 nan 8.360 nan 0.000 0.450 20 L N 0.645 121.913 121.223 0.074 0.000 2.156 20 L HA -0.110 4.230 4.340 0.000 0.000 0.208 20 L C 2.818 179.654 176.870 -0.057 0.000 1.095 20 L CA 1.065 55.957 54.840 0.087 0.000 0.770 20 L CB -0.373 41.831 42.059 0.242 0.000 0.914 20 L HN 0.102 nan 8.230 nan 0.000 0.439 21 K N 0.581 120.906 120.400 -0.126 0.000 2.209 21 K HA -0.263 4.057 4.320 0.000 0.000 0.204 21 K C 2.115 178.560 176.600 -0.257 0.000 1.048 21 K CA 1.369 57.399 56.287 -0.428 0.000 0.940 21 K CB 0.018 32.375 32.500 -0.237 0.000 0.729 21 K HN 0.318 nan 8.250 nan 0.000 0.451 22 Q N 0.921 120.643 119.800 -0.130 0.000 2.170 22 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 22 Q C 1.001 176.941 176.000 -0.099 0.000 0.976 22 Q CA 1.685 57.434 55.803 -0.091 0.000 0.858 22 Q CB 0.157 28.866 28.738 -0.049 0.000 0.907 22 Q HN 0.192 nan 8.270 nan 0.000 0.433 23 K N -0.633 119.701 120.400 -0.110 0.000 2.444 23 K HA 0.115 4.435 4.320 0.000 0.000 0.193 23 K C -0.651 175.874 176.600 -0.125 0.000 1.024 23 K CA -0.076 56.156 56.287 -0.093 0.000 1.077 23 K CB 0.470 32.932 32.500 -0.064 0.000 0.833 23 K HN 0.059 nan 8.250 nan 0.000 0.517 24 L N 0.193 121.307 121.223 -0.182 0.000 2.319 24 L HA 0.261 4.601 4.340 0.000 0.000 0.267 24 L C 0.496 177.249 176.870 -0.195 0.000 1.011 24 L CA -0.587 54.120 54.840 -0.222 0.000 0.818 24 L CB 1.645 43.512 42.059 -0.320 0.000 1.316 24 L HN 0.021 nan 8.230 nan 0.000 0.432 25 T N -1.531 112.899 114.554 -0.207 0.000 2.788 25 T HA 0.453 4.803 4.350 0.000 0.000 0.287 25 T C 1.228 175.856 174.700 -0.121 0.000 1.007 25 T CA -0.030 61.984 62.100 -0.144 0.000 1.005 25 T CB 0.893 69.686 68.868 -0.125 0.000 1.012 25 T HN 0.636 nan 8.240 nan 0.000 0.530 26 A N 1.044 123.830 122.820 -0.057 0.000 1.908 26 A HA -0.064 4.256 4.320 0.000 0.000 0.218 26 A C 2.397 179.995 177.584 0.024 0.000 1.181 26 A CA 1.220 53.247 52.037 -0.018 0.000 0.627 26 A CB -0.795 18.207 19.000 0.004 0.000 0.818 26 A HN 0.740 nan 8.150 nan 0.000 0.445 27 K N -0.244 120.185 120.400 0.047 0.000 2.057 27 K HA -0.135 4.185 4.320 0.000 0.000 0.207 27 K C 2.194 178.876 176.600 0.135 0.000 1.049 27 K CA 1.724 58.101 56.287 0.150 0.000 0.931 27 K CB -0.465 32.207 32.500 0.287 0.000 0.714 27 K HN 0.715 nan 8.250 nan 0.000 0.440 28 Q N 0.015 119.708 119.800 -0.178 0.000 2.084 28 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 28 Q C 2.217 178.313 176.000 0.160 0.000 0.978 28 Q CA 1.279 56.905 55.803 -0.294 0.000 0.844 28 Q CB -0.131 28.238 28.738 -0.616 0.000 0.898 28 Q HN 0.267 nan 8.270 nan 0.000 0.426 29 I N 0.470 121.066 120.570 0.045 0.000 2.179 29 I HA -0.327 3.843 4.170 0.000 0.000 0.242 29 I C 2.648 178.998 176.117 0.388 0.000 1.088 29 I CA 1.266 62.655 61.300 0.148 0.000 1.357 29 I CB -0.318 37.680 38.000 -0.003 0.000 1.051 29 I HN 0.292 nan 8.210 nan 0.000 0.409 30 Q N 0.954 120.920 119.800 0.276 0.000 2.096 30 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 30 Q C 2.345 178.548 176.000 0.338 0.000 0.982 30 Q CA 2.121 58.093 55.803 0.281 0.000 0.850 30 Q CB -0.136 28.720 28.738 0.196 0.000 0.901 30 Q HN 0.576 nan 8.270 nan 0.000 0.422 31 A N 0.630 123.686 122.820 0.394 0.000 1.902 31 A HA -0.146 4.175 4.320 0.000 0.000 0.217 31 A C 2.268 180.107 177.584 0.425 0.000 1.181 31 A CA 1.735 54.052 52.037 0.467 0.000 0.623 31 A CB -0.992 18.419 19.000 0.685 0.000 0.818 31 A HN 0.562 nan 8.150 nan 0.000 0.443 32 A N -1.310 121.735 122.820 0.376 0.000 1.883 32 A HA -0.125 4.195 4.320 0.000 0.000 0.217 32 A C 2.104 179.633 177.584 -0.092 0.000 1.186 32 A CA 1.653 53.681 52.037 -0.014 0.000 0.624 32 A CB -0.918 18.019 19.000 -0.104 0.000 0.822 32 A HN 0.590 nan 8.150 nan 0.000 0.444 33 Y N -1.030 119.310 120.300 0.066 0.000 2.165 33 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 33 Y C 2.289 178.170 175.900 -0.032 0.000 1.155 33 Y CA 1.521 59.628 58.100 0.012 0.000 1.164 33 Y CB -0.332 38.204 38.460 0.127 0.000 0.978 33 Y HN 0.339 nan 8.280 nan 0.000 0.513 34 L N -0.207 121.132 121.223 0.193 0.000 2.017 34 L HA -0.198 4.142 4.340 0.000 0.000 0.208 34 L C 2.056 178.948 176.870 0.036 0.000 1.073 34 L CA 1.614 56.527 54.840 0.122 0.000 0.745 34 L CB -0.874 41.274 42.059 0.148 0.000 0.894 34 L HN 0.209 nan 8.230 nan 0.000 0.432 35 L N -1.784 119.461 121.223 0.036 0.000 2.042 35 L HA -0.242 4.098 4.340 0.000 0.000 0.210 35 L C 2.383 179.171 176.870 -0.135 0.000 1.076 35 L CA 1.164 55.995 54.840 -0.014 0.000 0.749 35 L CB -0.621 41.459 42.059 0.036 0.000 0.893 35 L HN 0.128 nan 8.230 nan 0.000 0.432 36 V N -0.476 119.275 119.914 -0.272 0.000 2.379 36 V HA -0.234 3.886 4.120 0.000 0.000 0.245 36 V C 2.316 178.085 176.094 -0.542 0.000 1.044 36 V CA 1.639 63.641 62.300 -0.497 0.000 1.036 36 V CB -0.448 30.892 31.823 -0.805 0.000 0.664 36 V HN 0.437 nan 8.190 nan 0.000 0.453 37 E N 0.380 120.321 120.200 -0.432 0.000 2.118 37 E HA -0.283 4.067 4.350 0.000 0.000 0.195 37 E C 2.072 178.637 176.600 -0.059 0.000 0.992 37 E CA 1.529 57.833 56.400 -0.159 0.000 0.804 37 E CB -0.287 29.450 29.700 0.061 0.000 0.741 37 E HN 0.551 nan 8.360 nan 0.000 0.458 38 N N 0.383 119.048 118.700 -0.058 0.000 2.272 38 N HA -0.173 4.568 4.740 0.000 0.000 0.185 38 N C 1.462 176.952 175.510 -0.033 0.000 1.014 38 N CA 1.089 54.126 53.050 -0.023 0.000 0.870 38 N CB 0.220 38.699 38.487 -0.013 0.000 0.975 38 N HN 0.119 nan 8.380 nan 0.000 0.433 39 E N -1.135 119.021 120.200 -0.073 0.000 2.201 39 E HA 0.075 4.425 4.350 0.000 0.000 0.193 39 E C 0.573 177.148 176.600 -0.042 0.000 0.957 39 E CA 0.291 56.655 56.400 -0.061 0.000 0.858 39 E CB 0.192 29.840 29.700 -0.088 0.000 0.816 39 E HN 0.219 nan 8.360 nan 0.000 0.475 40 L N -0.017 121.171 121.223 -0.059 0.000 2.808 40 L HA 0.352 4.692 4.340 0.000 0.000 0.246 40 L C -0.161 176.798 176.870 0.149 0.000 1.153 40 L CA 0.027 54.884 54.840 0.029 0.000 0.956 40 L CB 0.102 42.167 42.059 0.011 0.000 1.270 40 L HN 0.024 nan 8.230 nan 0.000 0.528 41 M N -0.522 119.150 119.600 0.120 0.000 2.518 41 M HA 0.424 4.904 4.480 0.000 0.000 0.300 41 M C -0.172 176.179 176.300 0.085 0.000 1.175 41 M CA -0.204 55.187 55.300 0.152 0.000 0.890 41 M CB 1.898 34.645 32.600 0.246 0.000 1.710 41 M HN 0.193 nan 8.290 nan 0.000 0.453 48 K N 1.322 121.728 120.400 0.010 0.000 2.585 48 K HA 0.308 4.628 4.320 0.000 0.000 0.198 48 K C -0.184 176.426 176.600 0.016 0.000 1.403 48 K CA 0.072 56.367 56.287 0.014 0.000 1.021 48 K CB 0.436 32.946 32.500 0.016 0.000 1.558 48 K HN 0.454 nan 8.250 nan 0.000 0.524 49 R N 1.623 122.134 120.500 0.019 0.000 2.539 49 R HA 0.138 4.478 4.340 0.000 0.000 0.275 49 R C 0.072 176.385 176.300 0.022 0.000 1.077 49 R CA 0.017 56.130 56.100 0.022 0.000 1.097 49 R CB 1.205 31.521 30.300 0.027 0.000 1.018 49 R HN 0.073 nan 8.270 nan 0.000 0.483 50 T N 0.478 115.046 114.554 0.023 0.000 2.816 50 T HA 0.004 4.354 4.350 0.000 0.000 0.282 50 T C 1.361 176.080 174.700 0.032 0.000 0.993 50 T CA -0.599 61.516 62.100 0.026 0.000 0.994 50 T CB 0.981 69.863 68.868 0.023 0.000 1.025 50 T HN 0.449 nan 8.240 nan 0.000 0.529 51 Q N 1.273 121.096 119.800 0.039 0.000 2.096 51 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 51 Q C 1.807 177.828 176.000 0.036 0.000 0.982 51 Q CA 1.885 57.716 55.803 0.048 0.000 0.850 51 Q CB -0.421 28.360 28.738 0.071 0.000 0.901 51 Q HN 0.683 nan 8.270 nan 0.000 0.422 52 D N 0.731 121.148 120.400 0.029 0.000 2.097 52 D HA -0.139 4.501 4.640 0.000 0.000 0.195 52 D C 1.847 178.155 176.300 0.012 0.000 0.989 52 D CA 1.024 55.032 54.000 0.014 0.000 0.827 52 D CB -0.108 40.697 40.800 0.009 0.000 0.966 52 D HN 0.394 nan 8.370 nan 0.000 0.456 53 E N -0.151 120.060 120.200 0.018 0.000 2.110 53 E HA -0.117 4.234 4.350 0.000 0.000 0.193 53 E C 2.210 178.826 176.600 0.026 0.000 0.988 53 E CA 0.726 57.138 56.400 0.020 0.000 0.804 53 E CB -0.058 29.654 29.700 0.021 0.000 0.745 53 E HN 0.293 nan 8.360 nan 0.000 0.458 54 M N 0.206 119.826 119.600 0.033 0.000 2.132 54 M HA -0.106 4.374 4.480 0.000 0.000 0.263 54 M C 2.520 178.845 176.300 0.041 0.000 1.065 54 M CA 1.221 56.549 55.300 0.047 0.000 1.122 54 M CB -0.194 32.442 32.600 0.059 0.000 1.365 54 M HN 0.135 nan 8.290 nan 0.000 0.411 55 A N 0.815 123.647 122.820 0.019 0.000 1.883 55 A HA -0.240 4.080 4.320 0.000 0.000 0.217 55 A C 1.807 179.388 177.584 -0.006 0.000 1.186 55 A CA 2.426 54.456 52.037 -0.011 0.000 0.624 55 A CB -1.126 17.852 19.000 -0.038 0.000 0.822 55 A HN 0.563 nan 8.150 nan 0.000 0.444 56 N N -0.330 118.370 118.700 0.001 0.000 2.069 56 N HA -0.210 4.530 4.740 0.000 0.000 0.191 56 N C 1.751 177.271 175.510 0.017 0.000 1.031 56 N CA 1.955 55.008 53.050 0.004 0.000 0.852 56 N CB -0.307 38.183 38.487 0.005 0.000 1.018 56 N HN 0.628 nan 8.380 nan 0.000 0.423 57 E N -0.337 119.879 120.200 0.028 0.000 2.085 57 E HA -0.157 4.193 4.350 0.000 0.000 0.194 57 E C 1.646 178.275 176.600 0.049 0.000 0.994 57 E CA 1.055 57.479 56.400 0.039 0.000 0.801 57 E CB -0.105 29.624 29.700 0.048 0.000 0.743 57 E HN 0.434 nan 8.360 nan 0.000 0.453 58 L N -0.651 120.606 121.223 0.056 0.000 2.478 58 L HA 0.096 4.436 4.340 0.000 0.000 0.223 58 L C 1.335 178.238 176.870 0.056 0.000 1.140 58 L CA 0.400 55.286 54.840 0.077 0.000 0.842 58 L CB 0.002 42.124 42.059 0.106 0.000 0.953 58 L HN 0.346 nan 8.230 nan 0.000 0.452 59 G N 1.663 110.480 108.800 0.028 0.000 2.273 59 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 59 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 59 G C 0.108 175.005 174.900 -0.005 0.000 1.047 59 G CA 0.692 45.800 45.100 0.014 0.000 0.869 59 G HN 0.499 nan 8.290 nan 0.000 0.502 60 I N -3.927 116.620 120.570 -0.038 0.000 3.002 60 I HA 0.666 4.836 4.170 0.000 0.000 0.310 60 I C 0.008 176.051 176.117 -0.123 0.000 1.087 60 I CA -1.694 59.543 61.300 -0.104 0.000 1.017 60 I CB 1.776 39.648 38.000 -0.213 0.000 1.226 60 I HN -0.039 nan 8.210 nan 0.000 0.443 61 N N 2.171 120.781 118.700 -0.150 0.000 2.492 61 N HA 0.018 4.758 4.740 0.000 0.000 0.260 61 N C 0.838 176.252 175.510 -0.160 0.000 1.215 61 N CA 0.189 53.158 53.050 -0.135 0.000 0.923 61 N CB 1.273 39.681 38.487 -0.131 0.000 1.092 61 N HN 0.750 nan 8.380 nan 0.000 0.448 62 R N 1.858 122.294 120.500 -0.106 0.000 2.133 62 R HA -0.172 4.168 4.340 0.000 0.000 0.247 62 R C 1.848 178.104 176.300 -0.073 0.000 1.151 62 R CA 2.668 58.723 56.100 -0.074 0.000 0.971 62 R CB -0.972 29.298 30.300 -0.051 0.000 0.866 62 R HN 0.815 nan 8.270 nan 0.000 0.447 63 T N -3.898 110.589 114.554 -0.112 0.000 2.867 63 T HA -0.047 4.303 4.350 0.000 0.000 0.268 63 T C 1.798 176.422 174.700 -0.127 0.000 1.057 63 T CA 1.539 63.574 62.100 -0.109 0.000 1.136 63 T CB -0.494 68.293 68.868 -0.135 0.000 0.874 63 T HN 0.223 nan 8.240 nan 0.000 0.466 64 T N 2.226 116.618 114.554 -0.270 0.000 2.737 64 T HA 0.072 4.423 4.350 0.000 0.000 0.265 64 T C 1.765 175.968 174.700 -0.829 0.000 1.038 64 T CA 1.107 62.873 62.100 -0.557 0.000 1.144 64 T CB -0.528 67.945 68.868 -0.659 0.000 0.866 64 T HN 0.215 nan 8.240 nan 0.000 0.434 65 L N 0.890 121.767 121.223 -0.578 0.000 2.042 65 L HA -0.035 4.306 4.340 0.000 0.000 0.210 65 L C 2.179 178.967 176.870 -0.138 0.000 1.076 65 L CA 1.656 56.262 54.840 -0.390 0.000 0.749 65 L CB -0.801 41.159 42.059 -0.165 0.000 0.893 65 L HN 0.462 nan 8.230 nan 0.000 0.432 66 W N 0.926 122.104 121.300 -0.203 0.000 2.335 66 W HA -0.288 4.372 4.660 0.000 0.000 0.311 66 W C 2.320 178.792 176.519 -0.078 0.000 1.213 66 W CA 2.294 59.577 57.345 -0.103 0.000 1.274 66 W CB -0.370 29.037 29.460 -0.088 0.000 1.148 66 W HN 0.503 nan 8.180 nan 0.000 0.498 67 E N -0.516 119.788 120.200 0.173 0.000 2.077 67 E HA -0.245 4.105 4.350 0.000 0.000 0.193 67 E C 2.055 178.734 176.600 0.131 0.000 0.989 67 E CA 1.924 58.411 56.400 0.144 0.000 0.800 67 E CB -0.842 28.911 29.700 0.088 0.000 0.746 67 E HN 0.102 nan 8.360 nan 0.000 0.452 68 W N 1.081 122.262 121.300 -0.198 0.000 2.355 68 W HA -0.070 4.590 4.660 0.000 0.000 0.309 68 W C 2.394 178.732 176.519 -0.303 0.000 1.206 68 W CA 0.710 57.791 57.345 -0.440 0.000 1.284 68 W CB -0.917 27.969 29.460 -0.956 0.000 1.145 68 W HN 0.145 nan 8.180 nan 0.000 0.502 69 R N -0.577 119.928 120.500 0.008 0.000 2.120 69 R HA -0.105 4.235 4.340 0.000 0.000 0.234 69 R C 2.055 178.343 176.300 -0.019 0.000 1.123 69 R CA 2.116 58.269 56.100 0.088 0.000 0.975 69 R CB -0.662 29.618 30.300 -0.034 0.000 0.866 69 R HN 0.272 nan 8.270 nan 0.000 0.446 70 T N -2.604 111.878 114.554 -0.120 0.000 3.000 70 T HA 0.179 4.529 4.350 0.000 0.000 0.248 70 T C 1.543 176.236 174.700 -0.012 0.000 1.034 70 T CA -0.013 62.002 62.100 -0.143 0.000 1.060 70 T CB 0.422 69.099 68.868 -0.319 0.000 0.983 70 T HN -0.024 nan 8.240 nan 0.000 0.482 71 K N 0.679 121.106 120.400 0.046 0.000 2.450 71 K HA 0.251 4.571 4.320 0.000 0.000 0.206 71 K C 0.176 176.827 176.600 0.085 0.000 1.148 71 K CA -0.136 56.194 56.287 0.073 0.000 1.014 71 K CB 0.429 32.986 32.500 0.095 0.000 0.966 71 K HN 0.197 nan 8.250 nan 0.000 0.566 72 N N 2.626 121.392 118.700 0.110 0.000 2.527 72 N HA 0.041 4.782 4.740 0.000 0.000 0.236 72 N C 0.678 176.266 175.510 0.130 0.000 0.999 72 N CA 0.177 53.290 53.050 0.106 0.000 0.935 72 N CB 1.129 39.659 38.487 0.072 0.000 1.132 72 N HN -0.050 nan 8.380 nan 0.000 0.511 73 Q N 1.545 121.393 119.800 0.081 0.000 2.170 73 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 73 Q C 0.459 176.498 176.000 0.065 0.000 0.976 73 Q CA 1.288 57.130 55.803 0.064 0.000 0.858 73 Q CB 0.186 28.947 28.738 0.038 0.000 0.907 73 Q HN 0.618 nan 8.270 nan 0.000 0.433 74 D N -0.176 120.261 120.400 0.061 0.000 2.117 74 D HA -0.118 4.522 4.640 0.000 0.000 0.198 74 D C 1.672 178.025 176.300 0.088 0.000 0.982 74 D CA 0.558 54.587 54.000 0.048 0.000 0.828 74 D CB -0.363 40.441 40.800 0.007 0.000 0.967 74 D HN 0.164 nan 8.370 nan 0.000 0.464 75 F N 1.569 121.493 119.950 -0.043 0.000 2.075 75 F HA -0.150 4.377 4.527 0.000 0.000 0.297 75 F C 2.217 178.043 175.800 0.044 0.000 1.113 75 F CA 1.205 59.194 58.000 -0.019 0.000 1.218 75 F CB -0.332 38.625 39.000 -0.071 0.000 0.984 75 F HN -0.149 nan 8.300 nan 0.000 0.472 76 I N 0.376 121.018 120.570 0.121 0.000 2.127 76 I HA -0.366 3.804 4.170 0.000 0.000 0.241 76 I C 2.734 178.798 176.117 -0.088 0.000 1.075 76 I CA 1.409 62.705 61.300 -0.006 0.000 1.334 76 I CB -1.135 36.901 38.000 0.061 0.000 1.040 76 I HN 0.261 nan 8.210 nan 0.000 0.405 77 A N 0.645 123.448 122.820 -0.028 0.000 1.908 77 A HA -0.282 4.038 4.320 0.000 0.000 0.218 77 A C 2.260 179.812 177.584 -0.053 0.000 1.181 77 A CA 1.801 53.818 52.037 -0.033 0.000 0.627 77 A CB -1.050 17.954 19.000 0.006 0.000 0.818 77 A HN 0.476 nan 8.150 nan 0.000 0.445 78 F N 0.597 120.431 119.950 -0.193 0.000 2.113 78 F HA -0.112 4.415 4.527 0.000 0.000 0.297 78 F C 2.167 177.779 175.800 -0.312 0.000 1.103 78 F CA 2.166 60.032 58.000 -0.223 0.000 1.248 78 F CB -0.260 38.607 39.000 -0.222 0.000 0.999 78 F HN 0.220 nan 8.300 nan 0.000 0.475 79 K N -0.251 119.866 120.400 -0.472 0.000 2.097 79 K HA -0.151 4.169 4.320 0.000 0.000 0.206 79 K C 2.250 178.569 176.600 -0.470 0.000 1.049 79 K CA 1.644 57.569 56.287 -0.602 0.000 0.933 79 K CB -0.313 31.814 32.500 -0.621 0.000 0.717 79 K HN 0.237 nan 8.250 nan 0.000 0.442 80 S N 0.695 116.199 115.700 -0.326 0.000 2.382 80 S HA -0.149 4.321 4.470 0.000 0.000 0.228 80 S C 1.685 176.137 174.600 -0.247 0.000 1.027 80 S CA 1.459 59.517 58.200 -0.236 0.000 0.991 80 S CB -0.237 62.870 63.200 -0.154 0.000 0.823 80 S HN 0.363 nan 8.310 nan 0.000 0.469 81 E N 1.180 121.204 120.200 -0.293 0.000 2.072 81 E HA -0.070 4.281 4.350 0.000 0.000 0.191 81 E C 1.915 178.309 176.600 -0.342 0.000 0.985 81 E CA 0.885 57.120 56.400 -0.274 0.000 0.801 81 E CB -0.388 29.164 29.700 -0.246 0.000 0.750 81 E HN 0.243 nan 8.360 nan 0.000 0.452 82 V N 0.838 120.402 119.914 -0.583 0.000 2.332 82 V HA -0.297 3.823 4.120 0.000 0.000 0.248 82 V C 2.356 178.294 176.094 -0.259 0.000 1.055 82 V CA 1.849 63.818 62.300 -0.552 0.000 1.038 82 V CB -1.028 30.193 31.823 -1.004 0.000 0.651 82 V HN 0.433 nan 8.190 nan 0.000 0.450 83 A N -0.023 122.611 122.820 -0.310 0.000 1.892 83 A HA -0.300 4.020 4.320 0.000 0.000 0.218 83 A C 2.004 179.544 177.584 -0.073 0.000 1.188 83 A CA 2.229 54.146 52.037 -0.199 0.000 0.631 83 A CB -0.719 18.158 19.000 -0.206 0.000 0.822 83 A HN 0.553 nan 8.150 nan 0.000 0.447 84 D N -0.639 119.704 120.400 -0.095 0.000 2.123 84 D HA -0.119 4.521 4.640 0.000 0.000 0.196 84 D C 2.264 178.551 176.300 -0.022 0.000 0.992 84 D CA 1.582 55.547 54.000 -0.059 0.000 0.833 84 D CB -0.447 40.307 40.800 -0.077 0.000 0.954 84 D HN 0.416 nan 8.370 nan 0.000 0.455 85 S N -0.664 115.029 115.700 -0.011 0.000 2.356 85 S HA -0.153 4.318 4.470 0.000 0.000 0.223 85 S C 1.914 176.530 174.600 0.028 0.000 1.032 85 S CA 0.762 58.965 58.200 0.004 0.000 1.005 85 S CB -0.385 62.819 63.200 0.007 0.000 0.867 85 S HN 0.084 nan 8.310 nan 0.000 0.449 86 F N 1.216 121.111 119.950 -0.092 0.000 2.134 86 F HA -0.002 4.525 4.527 0.000 0.000 0.299 86 F C 2.076 177.837 175.800 -0.065 0.000 1.097 86 F CA 0.996 58.957 58.000 -0.065 0.000 1.264 86 F CB -0.728 38.231 39.000 -0.069 0.000 1.001 86 F HN 0.251 nan 8.300 nan 0.000 0.479 87 L N 0.172 121.461 121.223 0.110 0.000 2.046 87 L HA -0.100 4.240 4.340 0.000 0.000 0.208 87 L C 2.426 179.282 176.870 -0.022 0.000 1.077 87 L CA 1.900 56.756 54.840 0.027 0.000 0.747 87 L CB -1.156 40.904 42.059 0.001 0.000 0.896 87 L HN 0.059 nan 8.230 nan 0.000 0.432 88 A N -1.047 121.751 122.820 -0.036 0.000 1.940 88 A HA -0.249 4.071 4.320 0.000 0.000 0.219 88 A C 2.291 179.820 177.584 -0.093 0.000 1.176 88 A CA 1.779 53.776 52.037 -0.067 0.000 0.631 88 A CB -0.730 18.234 19.000 -0.061 0.000 0.814 88 A HN 0.548 nan 8.150 nan 0.000 0.446 89 E N 0.118 120.262 120.200 -0.094 0.000 2.338 89 E HA -0.143 4.207 4.350 0.000 0.000 0.197 89 E C 0.718 177.254 176.600 -0.108 0.000 1.007 89 E CA 0.660 56.989 56.400 -0.117 0.000 0.849 89 E CB -0.053 29.548 29.700 -0.165 0.000 0.774 89 E HN 0.371 nan 8.360 nan 0.000 0.506 90 K N 0.536 120.882 120.400 -0.091 0.000 2.525 90 K HA -0.018 4.302 4.320 0.000 0.000 0.192 90 K C 1.727 178.243 176.600 -0.141 0.000 1.029 90 K CA -0.018 56.218 56.287 -0.084 0.000 1.029 90 K CB -0.134 32.337 32.500 -0.048 0.000 0.814 90 K HN 0.142 nan 8.250 nan 0.000 0.503 91 R N 2.160 122.534 120.500 -0.210 0.000 2.112 91 R HA -0.187 4.154 4.340 0.000 0.000 0.242 91 R C 1.974 177.967 176.300 -0.512 0.000 1.137 91 R CA 2.095 57.953 56.100 -0.404 0.000 0.944 91 R CB 0.036 30.058 30.300 -0.463 0.000 0.857 91 R HN 0.277 nan 8.270 nan 0.000 0.435 92 E N 0.498 120.516 120.200 -0.303 0.000 2.204 92 E HA -0.238 4.112 4.350 0.000 0.000 0.194 92 E C 1.620 178.202 176.600 -0.031 0.000 0.989 92 E CA 1.298 57.614 56.400 -0.141 0.000 0.824 92 E CB -0.284 29.396 29.700 -0.034 0.000 0.756 92 E HN 0.579 nan 8.360 nan 0.000 0.477 93 Q N 0.645 120.413 119.800 -0.052 0.000 2.119 93 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 93 Q C 2.510 178.522 176.000 0.021 0.000 0.972 93 Q CA 1.608 57.408 55.803 -0.005 0.000 0.847 93 Q CB 0.026 28.756 28.738 -0.014 0.000 0.903 93 Q HN 0.185 nan 8.270 nan 0.000 0.433 94 V N 0.119 120.027 119.914 -0.010 0.000 2.307 94 V HA -0.253 3.868 4.120 0.000 0.000 0.245 94 V C 1.958 178.163 176.094 0.184 0.000 1.045 94 V CA 1.551 63.879 62.300 0.048 0.000 1.024 94 V CB -0.722 31.102 31.823 0.002 0.000 0.651 94 V HN 0.332 nan 8.190 nan 0.000 0.449 95 Y N 0.484 120.802 120.300 0.030 0.000 2.165 95 Y HA -0.212 4.339 4.550 0.000 0.000 0.286 95 Y C 2.998 178.936 175.900 0.064 0.000 1.155 95 Y CA 1.286 59.419 58.100 0.055 0.000 1.164 95 Y CB -1.263 37.233 38.460 0.060 0.000 0.978 95 Y HN 0.289 nan 8.280 nan 0.000 0.513 96 S N -0.229 115.600 115.700 0.215 0.000 2.370 96 S HA -0.161 4.309 4.470 0.000 0.000 0.226 96 S C 2.135 176.795 174.600 0.100 0.000 1.033 96 S CA 1.280 59.557 58.200 0.130 0.000 1.011 96 S CB -0.003 63.250 63.200 0.089 0.000 0.852 96 S HN 0.251 nan 8.310 nan 0.000 0.457 97 K N 1.032 121.489 120.400 0.094 0.000 2.057 97 K HA 0.023 4.343 4.320 0.000 0.000 0.206 97 K C 2.084 178.729 176.600 0.076 0.000 1.050 97 K CA 0.751 57.080 56.287 0.071 0.000 0.935 97 K CB -1.201 31.335 32.500 0.059 0.000 0.715 97 K HN 0.405 nan 8.250 nan 0.000 0.439 98 L N 1.045 122.332 121.223 0.107 0.000 2.013 98 L HA -0.170 4.170 4.340 0.000 0.000 0.212 98 L C 2.188 179.106 176.870 0.081 0.000 1.073 98 L CA 1.693 56.596 54.840 0.104 0.000 0.753 98 L CB -0.379 41.765 42.059 0.142 0.000 0.890 98 L HN 0.078 nan 8.230 nan 0.000 0.432 99 M N -1.179 118.473 119.600 0.086 0.000 2.175 99 M HA -0.189 4.291 4.480 0.000 0.000 0.264 99 M C 2.268 178.583 176.300 0.024 0.000 1.063 99 M CA 1.511 56.838 55.300 0.046 0.000 1.119 99 M CB -1.182 31.452 32.600 0.055 0.000 1.377 99 M HN 0.429 nan 8.290 nan 0.000 0.415 100 Q N 0.008 119.830 119.800 0.036 0.000 2.084 100 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 100 Q C 2.196 178.206 176.000 0.016 0.000 0.978 100 Q CA 1.130 56.947 55.803 0.023 0.000 0.844 100 Q CB -0.191 28.564 28.738 0.029 0.000 0.898 100 Q HN 0.475 nan 8.270 nan 0.000 0.426 101 L N 0.145 121.381 121.223 0.022 0.000 2.093 101 L HA -0.178 4.163 4.340 0.000 0.000 0.208 101 L C 2.234 179.107 176.870 0.005 0.000 1.085 101 L CA 0.864 55.714 54.840 0.016 0.000 0.755 101 L CB -0.301 41.773 42.059 0.025 0.000 0.904 101 L HN 0.283 nan 8.230 nan 0.000 0.435 102 I N -0.446 120.124 120.570 -0.001 0.000 2.315 102 I HA -0.270 3.900 4.170 0.000 0.000 0.248 102 I C 1.962 178.059 176.117 -0.032 0.000 1.117 102 I CA 1.318 62.603 61.300 -0.026 0.000 1.404 102 I CB 0.006 37.970 38.000 -0.059 0.000 1.071 102 I HN 0.226 nan 8.210 nan 0.000 0.419 103 L N -0.160 121.048 121.223 -0.025 0.000 2.616 103 L HA 0.260 4.600 4.340 0.000 0.000 0.229 103 L C 1.441 178.303 176.870 -0.014 0.000 1.110 103 L CA -0.364 54.461 54.840 -0.026 0.000 0.884 103 L CB -0.348 41.695 42.059 -0.026 0.000 1.115 103 L HN 0.150 nan 8.230 nan 0.000 0.481 104 G N 0.688 109.483 108.800 -0.008 0.000 2.553 104 G HA2 0.154 4.114 3.960 0.000 0.000 0.278 104 G HA3 0.154 4.114 3.960 0.000 0.000 0.278 104 G C -1.473 173.424 174.900 -0.005 0.000 1.349 104 G CA -0.507 44.591 45.100 -0.003 0.000 1.037 104 G HN -0.036 nan 8.290 nan 0.000 0.508 105 P HA -0.030 nan 4.420 nan 0.000 0.223 105 P C 0.241 177.539 177.300 -0.003 0.000 1.151 105 P CA 1.018 64.116 63.100 -0.003 0.000 0.787 105 P CB 0.317 32.017 31.700 -0.001 0.000 0.788 106 Q N 0.431 120.230 119.800 -0.002 0.000 2.849 106 Q HA 0.344 4.684 4.340 0.000 0.000 0.289 106 Q C -2.522 173.476 176.000 -0.002 0.000 1.012 106 Q CA -2.059 53.743 55.803 -0.002 0.000 0.899 106 Q CB 0.583 29.322 28.738 0.001 0.000 1.235 106 Q HN 0.153 nan 8.270 nan 0.000 0.457 107 P HA -0.106 nan 4.420 nan 0.000 0.260 107 P C -0.332 176.965 177.300 -0.005 0.000 1.185 107 P CA 0.439 63.533 63.100 -0.010 0.000 0.763 107 P CB 0.725 32.415 31.700 -0.016 0.000 0.776 108 S N 3.057 118.756 115.700 -0.001 0.000 2.416 108 S HA 0.125 4.595 4.470 0.000 0.000 0.287 108 S C 1.332 175.937 174.600 0.007 0.000 1.139 108 S CA -0.725 57.478 58.200 0.006 0.000 1.058 108 S CB -0.019 63.188 63.200 0.013 0.000 0.967 108 S HN 0.142 nan 8.310 nan 0.000 0.495 109 V N 5.917 125.836 119.914 0.007 0.000 2.427 109 V HA -0.080 4.040 4.120 0.000 0.000 0.248 109 V C 2.604 178.710 176.094 0.020 0.000 1.051 109 V CA 1.855 64.162 62.300 0.011 0.000 1.048 109 V CB -0.747 31.081 31.823 0.008 0.000 0.666 109 V HN 0.792 nan 8.190 nan 0.000 0.456 110 K N 1.656 122.067 120.400 0.020 0.000 2.097 110 K HA -0.095 4.226 4.320 0.000 0.000 0.206 110 K C 2.031 178.652 176.600 0.035 0.000 1.049 110 K CA 1.860 58.162 56.287 0.024 0.000 0.933 110 K CB -0.782 31.730 32.500 0.020 0.000 0.717 110 K HN 0.380 nan 8.250 nan 0.000 0.442 111 A N 0.540 123.382 122.820 0.037 0.000 1.902 111 A HA -0.121 4.199 4.320 0.000 0.000 0.217 111 A C 2.224 179.855 177.584 0.079 0.000 1.181 111 A CA 1.860 53.929 52.037 0.054 0.000 0.623 111 A CB -0.504 18.523 19.000 0.045 0.000 0.818 111 A HN 0.406 nan 8.150 nan 0.000 0.443 112 M N -0.978 118.655 119.600 0.055 0.000 2.108 112 M HA -0.238 4.242 4.480 0.000 0.000 0.261 112 M C 2.506 178.873 176.300 0.112 0.000 1.066 112 M CA 2.056 57.396 55.300 0.067 0.000 1.107 112 M CB -0.445 32.165 32.600 0.018 0.000 1.356 112 M HN 0.656 nan 8.290 nan 0.000 0.406 113 Q N 1.129 120.973 119.800 0.074 0.000 2.061 113 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 113 Q C 1.977 178.019 176.000 0.070 0.000 0.984 113 Q CA 1.550 57.392 55.803 0.065 0.000 0.846 113 Q CB -0.154 28.608 28.738 0.039 0.000 0.902 113 Q HN 0.550 nan 8.270 nan 0.000 0.421 114 L N -0.356 120.906 121.223 0.066 0.000 2.046 114 L HA -0.207 4.133 4.340 0.000 0.000 0.208 114 L C 2.479 179.364 176.870 0.026 0.000 1.077 114 L CA 1.518 56.380 54.840 0.036 0.000 0.747 114 L CB -0.736 41.347 42.059 0.039 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 Y N 0.707 121.000 120.300 -0.012 0.000 2.097 115 Y HA -0.327 4.224 4.550 0.000 0.000 0.282 115 Y C 2.679 178.627 175.900 0.080 0.000 1.152 115 Y CA 1.939 60.049 58.100 0.017 0.000 1.136 115 Y CB -0.142 38.346 38.460 0.045 0.000 0.975 115 Y HN 0.030 nan 8.280 nan 0.000 0.498 116 M N -0.238 119.527 119.600 0.276 0.000 2.175 116 M HA -0.265 4.215 4.480 0.000 0.000 0.264 116 M C 2.162 178.498 176.300 0.060 0.000 1.063 116 M CA 1.852 57.277 55.300 0.208 0.000 1.119 116 M CB -0.368 32.339 32.600 0.178 0.000 1.377 116 M HN 0.340 nan 8.290 nan 0.000 0.415 117 Q N -0.312 119.490 119.800 0.004 0.000 2.170 117 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 117 Q C 2.058 177.970 176.000 -0.147 0.000 0.976 117 Q CA 1.113 56.888 55.803 -0.048 0.000 0.858 117 Q CB -0.253 28.463 28.738 -0.037 0.000 0.907 117 Q HN 0.289 nan 8.270 nan 0.000 0.433 118 R N 0.555 120.885 120.500 -0.284 0.000 2.105 118 R HA -0.139 4.202 4.340 0.000 0.000 0.239 118 R C 0.766 176.625 176.300 -0.735 0.000 1.135 118 R CA 1.544 57.296 56.100 -0.580 0.000 0.967 118 R CB -0.187 29.575 30.300 -0.896 0.000 0.861 118 R HN 0.179 nan 8.270 nan 0.000 0.442 119 F N -0.543 119.282 119.950 -0.209 0.000 2.639 119 F HA 0.391 4.918 4.527 0.000 0.000 0.302 119 F C 1.215 176.967 175.800 -0.080 0.000 1.097 119 F CA 0.074 57.981 58.000 -0.154 0.000 1.294 119 F CB 0.515 39.396 39.000 -0.198 0.000 1.027 119 F HN 0.223 nan 8.300 nan 0.000 0.550 120 G N 1.264 110.076 108.800 0.021 0.000 2.323 120 G HA2 -0.298 3.662 3.960 0.000 0.000 0.292 120 G HA3 -0.298 3.662 3.960 0.000 0.000 0.292 120 G C 0.777 175.706 174.900 0.048 0.000 1.040 120 G CA 0.445 45.558 45.100 0.022 0.000 0.942 120 G HN 0.496 nan 8.290 nan 0.000 0.506 121 L N -1.330 119.934 121.223 0.068 0.000 2.567 121 L HA 0.334 4.674 4.340 0.000 0.000 0.225 121 L C 1.281 178.181 176.870 0.050 0.000 1.119 121 L CA 0.243 55.126 54.840 0.071 0.000 0.871 121 L CB -0.016 42.107 42.059 0.107 0.000 1.036 121 L HN 0.256 nan 8.230 nan 0.000 0.459 122 L N -0.150 121.096 121.223 0.039 0.000 2.307 122 L HA 0.490 4.830 4.340 0.000 0.000 0.284 122 L C -0.495 176.387 176.870 0.019 0.000 1.023 122 L CA -0.145 54.713 54.840 0.029 0.000 0.810 122 L CB 1.763 43.838 42.059 0.028 0.000 1.231 122 L HN -0.126 nan 8.230 nan 0.000 0.423 123 T N 0.800 115.364 114.554 0.016 0.000 2.893 123 T HA 0.412 4.762 4.350 0.000 0.000 0.293 123 T C -1.139 173.567 174.700 0.010 0.000 1.027 123 T CA -0.715 61.392 62.100 0.012 0.000 0.988 123 T CB 2.191 71.066 68.868 0.012 0.000 1.043 123 T HN 0.392 nan 8.240 nan 0.000 0.461 124 D N 1.821 122.226 120.400 0.007 0.000 2.457 124 D HA 0.338 4.978 4.640 0.000 0.000 0.240 124 D C -0.340 175.963 176.300 0.005 0.000 1.041 124 D CA -0.668 53.336 54.000 0.006 0.000 0.861 124 D CB 2.033 42.836 40.800 0.005 0.000 1.394 124 D HN 0.303 nan 8.370 nan 0.000 0.473 125 K N 1.306 121.709 120.400 0.004 0.000 2.205 125 K HA 0.285 4.605 4.320 0.000 0.000 0.279 125 K C 0.084 176.685 176.600 0.003 0.000 1.027 125 K CA -0.317 55.972 56.287 0.003 0.000 0.932 125 K CB 1.662 34.163 32.500 0.003 0.000 1.032 125 K HN 0.105 nan 8.250 nan 0.000 0.466 126 K N 2.671 123.073 120.400 0.002 0.000 2.413 126 K HA 0.282 4.602 4.320 0.000 0.000 0.257 126 K C -1.315 175.286 176.600 0.001 0.000 0.946 126 K CA -0.613 55.675 56.287 0.002 0.000 0.823 126 K CB 1.565 34.065 32.500 0.001 0.000 1.109 126 K HN 0.273 nan 8.250 nan 0.000 0.427 127 V N 6.361 126.275 119.914 0.001 0.000 2.370 127 V HA 0.427 4.547 4.120 0.000 0.000 0.283 127 V C -0.223 175.872 176.094 0.001 0.000 1.023 127 V CA -0.710 61.591 62.300 0.001 0.000 0.857 127 V CB 1.286 33.109 31.823 0.001 0.000 0.985 127 V HN 0.642 nan 8.190 nan 0.000 0.443 128 I N 4.454 125.025 120.570 0.001 0.000 2.382 128 I HA 0.538 4.708 4.170 0.000 0.000 0.286 128 I C -0.222 175.896 176.117 0.000 0.000 1.002 128 I CA -0.453 60.848 61.300 0.000 0.000 1.135 128 I CB 1.846 39.847 38.000 0.000 0.000 1.288 128 I HN 0.517 nan 8.210 nan 0.000 0.448 129 E N 3.410 123.610 120.200 0.000 0.000 2.235 129 E HA 0.854 5.204 4.350 0.000 0.000 0.265 129 E C -0.221 176.379 176.600 0.000 0.000 0.940 129 E CA -0.228 56.173 56.400 0.000 0.000 0.819 129 E CB 2.100 31.800 29.700 0.000 0.000 1.206 129 E HN 0.811 nan 8.360 nan 0.000 0.409 130 G N 1.848 110.648 108.800 0.000 0.000 2.650 130 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 130 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 130 G C -0.957 173.943 174.900 0.000 0.000 1.205 130 G CA -0.449 44.651 45.100 0.000 0.000 0.781 130 G HN 0.584 nan 8.290 nan 0.000 0.648 131 D N 0.000 120.400 120.400 0.000 0.000 6.856 131 D HA 0.000 4.640 4.640 0.000 0.000 0.175 131 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 131 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 131 D HN 0.000 nan 8.370 nan 0.000 0.683