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 2wc8_1_B DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH KE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.591 174.600 -0.016 0.000 1.055 0 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 1 T N 0.345 114.891 114.554 -0.014 0.000 2.824 1 T HA 0.465 4.801 4.350 -0.023 0.000 0.277 1 T C 1.180 175.851 174.700 -0.048 0.000 0.975 1 T CA -0.494 61.595 62.100 -0.018 0.000 0.966 1 T CB 0.550 69.417 68.868 -0.002 0.000 1.054 1 T HN 0.532 nan 8.240 nan 0.000 0.533 2 K N -0.547 119.819 120.400 -0.056 0.000 2.057 2 K HA -0.052 4.255 4.320 -0.023 0.000 0.207 2 K C 2.058 178.566 176.600 -0.154 0.000 1.049 2 K CA 1.013 57.217 56.287 -0.137 0.000 0.931 2 K CB -0.472 31.986 32.500 -0.071 0.000 0.714 2 K HN 0.425 nan 8.250 nan 0.000 0.440 3 L N 2.046 123.272 121.223 0.005 0.000 2.042 3 L HA -0.198 4.128 4.340 -0.023 0.000 0.210 3 L C 1.721 178.627 176.870 0.061 0.000 1.076 3 L CA 1.840 56.735 54.840 0.093 0.000 0.749 3 L CB -0.278 41.830 42.059 0.082 0.000 0.893 3 L HN 0.148 nan 8.230 nan 0.000 0.432 4 E N -0.627 119.582 120.200 0.015 0.000 2.106 4 E HA -0.225 4.111 4.350 -0.023 0.000 0.192 4 E C 2.021 178.624 176.600 0.005 0.000 0.984 4 E CA 1.368 57.780 56.400 0.019 0.000 0.806 4 E CB -0.116 29.590 29.700 0.010 0.000 0.750 4 E HN 0.628 nan 8.360 nan 0.000 0.458 5 E N -0.012 120.150 120.200 -0.062 0.000 2.110 5 E HA -0.178 4.159 4.350 -0.023 0.000 0.193 5 E C 2.014 178.587 176.600 -0.044 0.000 0.988 5 E CA 0.840 57.188 56.400 -0.087 0.000 0.804 5 E CB -0.023 29.571 29.700 -0.177 0.000 0.745 5 E HN 0.363 nan 8.360 nan 0.000 0.458 6 H N 0.456 119.556 119.070 0.049 0.000 2.389 6 H HA -0.045 4.497 4.556 -0.024 0.000 0.299 6 H C 2.316 177.688 175.328 0.073 0.000 1.081 6 H CA 0.865 56.948 56.048 0.058 0.000 1.345 6 H CB -0.206 29.587 29.762 0.050 0.000 1.393 6 H HN 0.163 nan 8.280 nan 0.000 0.520 7 L N 0.444 121.779 121.223 0.186 0.000 1.989 7 L HA -0.189 4.137 4.340 -0.023 0.000 0.211 7 L C 2.603 179.553 176.870 0.133 0.000 1.071 7 L CA 1.581 56.509 54.840 0.148 0.000 0.749 7 L CB -0.504 41.620 42.059 0.109 0.000 0.890 7 L HN 0.268 nan 8.230 nan 0.000 0.431 8 E N 0.296 120.553 120.200 0.095 0.000 2.085 8 E HA -0.198 4.138 4.350 -0.023 0.000 0.194 8 E C 2.167 178.830 176.600 0.106 0.000 0.994 8 E CA 1.185 57.632 56.400 0.077 0.000 0.801 8 E CB -0.156 29.575 29.700 0.053 0.000 0.743 8 E HN 0.479 nan 8.360 nan 0.000 0.453 9 G N 1.124 110.000 108.800 0.127 0.000 2.440 9 G HA2 -0.252 3.694 3.960 -0.023 0.000 0.218 9 G HA3 -0.252 3.694 3.960 -0.023 0.000 0.218 9 G C 1.564 176.577 174.900 0.189 0.000 1.154 9 G CA 0.968 46.159 45.100 0.152 0.000 0.767 9 G HN 0.251 nan 8.290 nan 0.000 0.552 10 I N 0.375 121.077 120.570 0.220 0.000 2.226 10 I HA -0.165 3.991 4.170 -0.023 0.000 0.245 10 I C 2.768 179.108 176.117 0.371 0.000 1.100 10 I CA 0.539 62.022 61.300 0.306 0.000 1.374 10 I CB -0.304 37.872 38.000 0.293 0.000 1.057 10 I HN 0.026 nan 8.210 nan 0.000 0.413 11 V N 1.175 121.235 119.914 0.243 0.000 2.343 11 V HA -0.270 3.836 4.120 -0.023 0.000 0.247 11 V C 2.179 178.271 176.094 -0.003 0.000 1.051 11 V CA 1.886 64.200 62.300 0.022 0.000 1.036 11 V CB -0.880 30.826 31.823 -0.196 0.000 0.654 11 V HN 0.449 nan 8.190 nan 0.000 0.451 12 N N 0.227 118.992 118.700 0.110 0.000 2.120 12 N HA -0.098 4.628 4.740 -0.023 0.000 0.188 12 N C 1.736 177.357 175.510 0.184 0.000 1.024 12 N CA 1.582 54.727 53.050 0.160 0.000 0.852 12 N CB -0.348 38.225 38.487 0.143 0.000 1.003 12 N HN 0.447 nan 8.380 nan 0.000 0.424 13 I N -0.057 120.636 120.570 0.205 0.000 2.252 13 I HA -0.236 3.920 4.170 -0.023 0.000 0.245 13 I C 2.060 178.299 176.117 0.204 0.000 1.102 13 I CA 0.667 62.106 61.300 0.232 0.000 1.385 13 I CB -0.251 37.902 38.000 0.256 0.000 1.064 13 I HN -0.012 nan 8.210 nan 0.000 0.414 14 F N 1.458 121.364 119.950 -0.073 0.000 2.091 14 F HA -0.310 4.212 4.527 -0.008 0.000 0.299 14 F C 2.485 178.265 175.800 -0.034 0.000 1.103 14 F CA 2.053 59.849 58.000 -0.339 0.000 1.228 14 F CB -0.533 38.199 39.000 -0.448 0.000 0.984 14 F HN 0.112 nan 8.300 nan 0.000 0.477 15 H N -0.958 118.193 119.070 0.135 0.000 2.428 15 H HA -0.102 4.443 4.556 -0.018 0.000 0.296 15 H C 2.108 177.430 175.328 -0.010 0.000 1.062 15 H CA 1.041 57.121 56.048 0.054 0.000 1.350 15 H CB -0.061 29.790 29.762 0.147 0.000 1.403 15 H HN 0.416 nan 8.280 nan 0.000 0.533 16 Q N -0.304 119.585 119.800 0.149 0.000 2.226 16 Q HA -0.167 4.159 4.340 -0.023 0.000 0.204 16 Q C 1.147 177.109 176.000 -0.064 0.000 0.975 16 Q CA 1.350 57.180 55.803 0.045 0.000 0.866 16 Q CB 0.093 28.858 28.738 0.045 0.000 0.915 16 Q HN 0.615 nan 8.270 nan 0.000 0.440 17 Y N -0.445 119.770 120.300 -0.143 0.000 2.301 17 Y HA -0.135 4.404 4.550 -0.018 0.000 0.295 17 Y C 2.838 178.598 175.900 -0.233 0.000 1.119 17 Y CA 1.054 59.038 58.100 -0.193 0.000 1.162 17 Y CB -0.001 38.303 38.460 -0.261 0.000 1.046 17 Y HN 0.158 nan 8.280 nan 0.000 0.538 18 S N -0.792 114.783 115.700 -0.208 0.000 2.383 18 S HA -0.172 4.284 4.470 -0.023 0.000 0.227 18 S C 2.041 176.629 174.600 -0.021 0.000 1.026 18 S CA 1.128 59.192 58.200 -0.226 0.000 0.981 18 S CB -1.061 61.877 63.200 -0.437 0.000 0.818 18 S HN 0.240 nan 8.310 nan 0.000 0.472 19 V N 1.969 121.898 119.914 0.026 0.000 2.867 19 V HA -0.086 4.020 4.120 -0.023 0.000 0.260 19 V C 2.621 178.726 176.094 0.018 0.000 1.099 19 V CA 1.641 63.976 62.300 0.058 0.000 1.122 19 V CB -0.735 31.104 31.823 0.027 0.000 0.708 19 V HN 0.486 nan 8.190 nan 0.000 0.490 20 R N 0.549 121.041 120.500 -0.014 0.000 2.057 20 R HA 0.019 4.345 4.340 -0.023 0.000 0.229 20 R C 0.804 177.098 176.300 -0.010 0.000 1.136 20 R CA 1.356 57.438 56.100 -0.030 0.000 0.952 20 R CB -0.004 30.259 30.300 -0.063 0.000 0.848 20 R HN 0.589 nan 8.270 nan 0.000 0.430 21 K N -1.333 119.069 120.400 0.003 0.000 2.466 21 K HA 0.543 4.849 4.320 -0.023 0.000 0.260 21 K C 0.187 176.809 176.600 0.036 0.000 1.011 21 K CA -0.472 55.824 56.287 0.015 0.000 0.871 21 K CB 1.886 34.391 32.500 0.008 0.000 1.404 21 K HN 0.109 nan 8.250 nan 0.000 0.450 22 G N 0.833 109.657 108.800 0.041 0.000 2.574 22 G HA2 -0.369 3.577 3.960 -0.023 0.000 0.286 22 G HA3 -0.369 3.577 3.960 -0.023 0.000 0.286 22 G C -0.569 174.387 174.900 0.092 0.000 1.212 22 G CA 0.700 45.839 45.100 0.064 0.000 0.979 22 G HN 1.101 nan 8.290 nan 0.000 0.557 23 H N 1.064 120.139 119.070 0.009 0.000 2.722 23 H HA 0.433 4.985 4.556 -0.008 0.000 0.328 23 H C 1.728 177.037 175.328 -0.032 0.000 1.067 23 H CA 0.519 56.556 56.048 -0.020 0.000 1.447 23 H CB 0.225 29.936 29.762 -0.085 0.000 1.469 23 H HN 0.668 nan 8.280 nan 0.000 0.544 24 F N 1.798 121.637 119.950 -0.185 0.000 2.408 24 F HA -0.035 4.462 4.527 -0.050 0.000 0.300 24 F C 0.891 176.750 175.800 0.098 0.000 1.090 24 F CA 0.722 58.681 58.000 -0.069 0.000 1.427 24 F CB 0.054 38.959 39.000 -0.158 0.000 1.070 24 F HN 0.452 nan 8.300 nan 0.000 0.549 25 D N 0.214 120.495 120.400 -0.199 0.000 2.479 25 D HA 0.148 4.774 4.640 -0.023 0.000 0.218 25 D C 0.090 176.558 176.300 0.280 0.000 1.177 25 D CA 0.420 54.466 54.000 0.077 0.000 0.830 25 D CB 0.375 41.065 40.800 -0.183 0.000 1.014 25 D HN 0.410 nan 8.370 nan 0.000 0.503 26 T N -1.886 112.763 114.554 0.159 0.000 2.887 26 T HA 0.702 5.038 4.350 -0.023 0.000 0.292 26 T C -0.423 174.279 174.700 0.003 0.000 1.087 26 T CA -0.999 61.184 62.100 0.138 0.000 1.009 26 T CB 1.713 70.614 68.868 0.055 0.000 1.203 26 T HN 0.064 nan 8.240 nan 0.000 0.518 27 L N -0.731 120.493 121.223 0.002 0.000 2.393 27 L HA 0.868 5.194 4.340 -0.023 0.000 0.260 27 L C 0.012 176.889 176.870 0.011 0.000 1.002 27 L CA -1.141 53.679 54.840 -0.032 0.000 0.818 27 L CB 2.171 44.159 42.059 -0.119 0.000 1.369 27 L HN 0.943 nan 8.230 nan 0.000 0.412 28 S N 0.786 116.492 115.700 0.009 0.000 2.589 28 S HA 0.236 4.692 4.470 -0.023 0.000 0.265 28 S C 0.741 175.338 174.600 -0.006 0.000 1.342 28 S CA -0.303 57.905 58.200 0.014 0.000 1.005 28 S CB 1.121 64.329 63.200 0.014 0.000 0.909 28 S HN 0.861 nan 8.310 nan 0.000 0.555 29 K N 1.153 121.551 120.400 -0.003 0.000 2.097 29 K HA -0.053 4.253 4.320 -0.023 0.000 0.206 29 K C 2.323 178.892 176.600 -0.052 0.000 1.049 29 K CA 1.266 57.529 56.287 -0.040 0.000 0.933 29 K CB -0.979 31.518 32.500 -0.006 0.000 0.717 29 K HN 0.819 nan 8.250 nan 0.000 0.442 30 G N 1.601 110.389 108.800 -0.021 0.000 2.459 30 G HA2 -0.295 3.651 3.960 -0.023 0.000 0.217 30 G HA3 -0.295 3.651 3.960 -0.023 0.000 0.217 30 G C 1.184 176.077 174.900 -0.013 0.000 1.183 30 G CA 0.959 46.050 45.100 -0.015 0.000 0.776 30 G HN 0.340 nan 8.290 nan 0.000 0.552 31 E N -0.315 119.885 120.200 -0.001 0.000 2.110 31 E HA -0.088 4.248 4.350 -0.023 0.000 0.193 31 E C 2.374 178.951 176.600 -0.038 0.000 0.988 31 E CA 0.645 57.063 56.400 0.030 0.000 0.804 31 E CB -0.177 29.558 29.700 0.058 0.000 0.745 31 E HN 0.327 nan 8.360 nan 0.000 0.458 32 L N 1.645 122.809 121.223 -0.100 0.000 2.046 32 L HA -0.184 4.142 4.340 -0.023 0.000 0.208 32 L C 1.951 178.718 176.870 -0.172 0.000 1.077 32 L CA 1.805 56.540 54.840 -0.174 0.000 0.747 32 L CB -0.156 41.766 42.059 -0.228 0.000 0.896 32 L HN -0.081 nan 8.230 nan 0.000 0.432 33 K N -0.910 119.411 120.400 -0.133 0.000 2.103 33 K HA -0.223 4.083 4.320 -0.023 0.000 0.207 33 K C 2.078 178.645 176.600 -0.054 0.000 1.048 33 K CA 1.909 58.139 56.287 -0.094 0.000 0.930 33 K CB -0.107 32.355 32.500 -0.063 0.000 0.716 33 K HN 0.557 nan 8.250 nan 0.000 0.444 34 Q N 0.524 120.312 119.800 -0.020 0.000 2.079 34 Q HA -0.128 4.198 4.340 -0.023 0.000 0.200 34 Q C 2.246 178.269 176.000 0.038 0.000 0.974 34 Q CA 1.032 56.861 55.803 0.044 0.000 0.840 34 Q CB -0.082 28.731 28.738 0.125 0.000 0.898 34 Q HN 0.319 nan 8.270 nan 0.000 0.430 35 L N 0.542 121.699 121.223 -0.111 0.000 2.056 35 L HA -0.180 4.146 4.340 -0.023 0.000 0.207 35 L C 2.259 179.055 176.870 -0.124 0.000 1.078 35 L CA 0.760 55.409 54.840 -0.318 0.000 0.749 35 L CB -0.182 41.415 42.059 -0.770 0.000 0.901 35 L HN 0.248 nan 8.230 nan 0.000 0.433 36 L N -0.163 120.997 121.223 -0.105 0.000 2.017 36 L HA -0.205 4.121 4.340 -0.023 0.000 0.208 36 L C 2.650 179.498 176.870 -0.036 0.000 1.073 36 L CA 2.661 57.459 54.840 -0.070 0.000 0.745 36 L CB -1.001 41.003 42.059 -0.091 0.000 0.894 36 L HN 0.587 nan 8.230 nan 0.000 0.432 37 T N -3.170 111.369 114.554 -0.024 0.000 2.857 37 T HA -0.196 4.140 4.350 -0.023 0.000 0.266 37 T C 1.973 176.679 174.700 0.011 0.000 1.048 37 T CA 1.549 63.645 62.100 -0.007 0.000 1.139 37 T CB -0.328 68.540 68.868 -0.000 0.000 0.874 37 T HN 0.438 nan 8.240 nan 0.000 0.455 38 K N 0.449 120.868 120.400 0.033 0.000 2.078 38 K HA 0.020 4.326 4.320 -0.023 0.000 0.203 38 K C 2.290 178.924 176.600 0.055 0.000 1.043 38 K CA 0.731 57.053 56.287 0.057 0.000 0.960 38 K CB 0.181 32.745 32.500 0.107 0.000 0.761 38 K HN 0.144 nan 8.250 nan 0.000 0.448 39 E N 0.612 120.849 120.200 0.062 0.000 2.285 39 E HA -0.050 4.286 4.350 -0.023 0.000 0.194 39 E C 1.248 177.866 176.600 0.030 0.000 0.997 39 E CA 0.662 57.101 56.400 0.066 0.000 0.845 39 E CB 0.324 30.076 29.700 0.086 0.000 0.782 39 E HN 0.361 nan 8.360 nan 0.000 0.491 40 L N 0.186 121.412 121.223 0.006 0.000 3.066 40 L HA 0.341 4.667 4.340 -0.023 0.000 0.265 40 L C 1.719 178.576 176.870 -0.021 0.000 1.232 40 L CA -0.163 54.669 54.840 -0.014 0.000 1.031 40 L CB 0.253 42.295 42.059 -0.029 0.000 1.379 40 L HN -0.064 nan 8.230 nan 0.000 0.563 41 A N 0.573 123.387 122.820 -0.011 0.000 2.032 41 A HA -0.189 4.117 4.320 -0.023 0.000 0.221 41 A C 1.756 179.321 177.584 -0.032 0.000 1.165 41 A CA 1.685 53.713 52.037 -0.015 0.000 0.645 41 A CB -0.285 18.714 19.000 -0.003 0.000 0.807 41 A HN 0.528 nan 8.150 nan 0.000 0.453 42 N N -1.595 117.077 118.700 -0.045 0.000 2.236 42 N HA 0.035 4.761 4.740 -0.023 0.000 0.196 42 N C 0.640 176.072 175.510 -0.130 0.000 1.114 42 N CA 1.037 54.037 53.050 -0.083 0.000 0.859 42 N CB 0.596 39.035 38.487 -0.081 0.000 0.982 42 N HN 0.487 nan 8.380 nan 0.000 0.493 43 T N -0.010 114.491 114.554 -0.088 0.000 3.138 43 T HA 0.292 4.628 4.350 -0.023 0.000 0.245 43 T C 0.626 175.296 174.700 -0.050 0.000 0.982 43 T CA 0.145 62.196 62.100 -0.082 0.000 1.134 43 T CB 1.025 69.859 68.868 -0.056 0.000 1.032 43 T HN -0.077 nan 8.240 nan 0.000 0.442 44 I N 3.099 123.645 120.570 -0.040 0.000 2.306 44 I HA 0.398 4.554 4.170 -0.023 0.000 0.288 44 I C 0.442 176.544 176.117 -0.026 0.000 1.036 44 I CA 0.078 61.359 61.300 -0.030 0.000 1.221 44 I CB 0.908 38.889 38.000 -0.032 0.000 1.385 44 I HN 0.270 nan 8.210 nan 0.000 0.472 45 K N 3.786 124.175 120.400 -0.019 0.000 2.491 45 K HA 0.127 4.433 4.320 -0.023 0.000 0.211 45 K C 0.046 176.642 176.600 -0.006 0.000 1.210 45 K CA -0.112 56.167 56.287 -0.013 0.000 1.003 45 K CB 0.648 33.141 32.500 -0.013 0.000 1.009 45 K HN 0.642 nan 8.250 nan 0.000 0.577 46 N N -0.705 117.991 118.700 -0.007 0.000 2.509 46 N HA 0.270 4.996 4.740 -0.023 0.000 0.280 46 N C 0.560 176.064 175.510 -0.010 0.000 1.306 46 N CA -0.800 52.246 53.050 -0.005 0.000 0.782 46 N CB 0.498 38.985 38.487 -0.000 0.000 1.493 46 N HN -0.235 nan 8.380 nan 0.000 0.498 47 I N -0.204 120.361 120.570 -0.008 0.000 2.151 47 I HA -0.297 3.859 4.170 -0.023 0.000 0.243 47 I C 2.388 178.497 176.117 -0.014 0.000 1.080 47 I CA 1.554 62.849 61.300 -0.009 0.000 1.339 47 I CB -0.212 37.784 38.000 -0.006 0.000 1.039 47 I HN 0.716 nan 8.210 nan 0.000 0.409 48 K N 0.731 121.118 120.400 -0.021 0.000 2.026 48 K HA -0.244 4.062 4.320 -0.023 0.000 0.208 48 K C 1.743 178.322 176.600 -0.035 0.000 1.048 48 K CA 1.998 58.266 56.287 -0.032 0.000 0.929 48 K CB -0.092 32.381 32.500 -0.046 0.000 0.713 48 K HN 0.241 nan 8.250 nan 0.000 0.439 49 D N 0.593 120.972 120.400 -0.037 0.000 2.149 49 D HA -0.086 4.540 4.640 -0.023 0.000 0.201 49 D C 1.741 178.030 176.300 -0.018 0.000 0.972 49 D CA 1.034 55.013 54.000 -0.035 0.000 0.835 49 D CB 0.127 40.905 40.800 -0.036 0.000 0.966 49 D HN 0.266 nan 8.370 nan 0.000 0.476 50 K N 0.703 121.095 120.400 -0.013 0.000 2.147 50 K HA -0.044 4.262 4.320 -0.023 0.000 0.205 50 K C 2.078 178.682 176.600 0.007 0.000 1.049 50 K CA 0.933 57.218 56.287 -0.003 0.000 0.936 50 K CB 0.035 32.532 32.500 -0.006 0.000 0.722 50 K HN -0.008 nan 8.250 nan 0.000 0.446 51 A N 0.991 123.810 122.820 -0.001 0.000 1.902 51 A HA -0.121 4.185 4.320 -0.023 0.000 0.217 51 A C 2.343 179.929 177.584 0.004 0.000 1.181 51 A CA 1.369 53.406 52.037 0.001 0.000 0.623 51 A CB -0.606 18.389 19.000 -0.009 0.000 0.818 51 A HN 0.063 nan 8.150 nan 0.000 0.443 52 V N 0.267 120.178 119.914 -0.005 0.000 2.295 52 V HA -0.282 3.824 4.120 -0.023 0.000 0.246 52 V C 2.415 178.520 176.094 0.019 0.000 1.049 52 V CA 2.086 64.381 62.300 -0.008 0.000 1.024 52 V CB -0.763 31.047 31.823 -0.022 0.000 0.648 52 V HN 0.574 nan 8.190 nan 0.000 0.447 53 I N 0.070 120.670 120.570 0.050 0.000 2.179 53 I HA -0.224 3.932 4.170 -0.023 0.000 0.242 53 I C 2.313 178.548 176.117 0.196 0.000 1.088 53 I CA 1.597 62.982 61.300 0.142 0.000 1.357 53 I CB -0.540 37.525 38.000 0.109 0.000 1.051 53 I HN 0.282 nan 8.210 nan 0.000 0.409 54 D N 0.556 121.021 120.400 0.109 0.000 2.149 54 D HA -0.211 4.416 4.640 -0.023 0.000 0.198 54 D C 2.102 178.446 176.300 0.074 0.000 0.990 54 D CA 0.991 55.052 54.000 0.101 0.000 0.839 54 D CB -0.216 40.615 40.800 0.051 0.000 0.948 54 D HN 0.302 nan 8.370 nan 0.000 0.460 55 E N 0.391 120.610 120.200 0.031 0.000 2.051 55 E HA -0.147 4.189 4.350 -0.023 0.000 0.192 55 E C 2.152 178.720 176.600 -0.053 0.000 0.991 55 E CA 0.489 56.883 56.400 -0.010 0.000 0.799 55 E CB -0.095 29.591 29.700 -0.024 0.000 0.748 55 E HN 0.173 nan 8.360 nan 0.000 0.449 56 I N 0.103 120.619 120.570 -0.091 0.000 2.226 56 I HA -0.213 3.943 4.170 -0.023 0.000 0.245 56 I C 1.631 177.457 176.117 -0.485 0.000 1.100 56 I CA 1.086 62.208 61.300 -0.297 0.000 1.374 56 I CB -0.426 37.347 38.000 -0.377 0.000 1.057 56 I HN 0.027 nan 8.210 nan 0.000 0.413 57 F N 0.068 120.005 119.950 -0.021 0.000 2.645 57 F HA 0.196 4.709 4.527 -0.023 0.000 0.300 57 F C 0.713 176.508 175.800 -0.009 0.000 1.115 57 F CA -0.325 57.668 58.000 -0.012 0.000 1.355 57 F CB -0.495 38.500 39.000 -0.007 0.000 1.026 57 F HN -0.045 nan 8.300 nan 0.000 0.536 58 Q N 0.504 120.340 119.800 0.060 0.000 2.453 58 Q HA -0.125 4.201 4.340 -0.023 0.000 0.294 58 Q C 0.568 176.609 176.000 0.069 0.000 1.295 58 Q CA 1.034 56.864 55.803 0.045 0.000 0.853 58 Q CB -1.840 26.917 28.738 0.031 0.000 1.193 58 Q HN 0.647 nan 8.270 nan 0.000 0.461 59 G N -0.657 108.195 108.800 0.086 0.000 3.313 59 G HA2 -0.172 3.774 3.960 -0.023 0.000 0.563 59 G HA3 -0.172 3.774 3.960 -0.023 0.000 0.563 59 G C 0.140 175.091 174.900 0.085 0.000 1.037 59 G CA -0.184 44.958 45.100 0.071 0.000 0.848 59 G HN 0.459 nan 8.290 nan 0.000 0.416 60 L N 1.312 122.581 121.223 0.077 0.000 2.201 60 L HA 0.110 4.436 4.340 -0.023 0.000 0.212 60 L C 2.077 178.948 176.870 0.001 0.000 1.105 60 L CA 2.437 57.295 54.840 0.030 0.000 0.775 60 L CB -0.061 41.969 42.059 -0.049 0.000 0.913 60 L HN 0.586 nan 8.230 nan 0.000 0.440 61 D N 0.049 120.454 120.400 0.009 0.000 2.348 61 D HA 0.093 4.719 4.640 -0.023 0.000 0.216 61 D C 0.768 177.075 176.300 0.012 0.000 0.970 61 D CA 0.831 54.834 54.000 0.004 0.000 0.889 61 D CB 0.058 40.861 40.800 0.005 0.000 0.912 61 D HN 0.416 nan 8.370 nan 0.000 0.524 62 A N 0.180 123.014 122.820 0.023 0.000 2.303 62 A HA 0.420 4.726 4.320 -0.023 0.000 0.317 62 A C 0.292 177.893 177.584 0.028 0.000 1.149 62 A CA -0.504 51.547 52.037 0.024 0.000 0.822 62 A CB 0.118 19.135 19.000 0.028 0.000 1.131 62 A HN 0.256 nan 8.150 nan 0.000 0.493 63 N N 0.968 119.682 118.700 0.023 0.000 2.688 63 N HA -0.172 4.554 4.740 -0.023 0.000 0.258 63 N C 0.491 176.016 175.510 0.025 0.000 1.016 63 N CA 0.788 53.852 53.050 0.024 0.000 0.747 63 N CB -0.685 37.820 38.487 0.029 0.000 0.895 63 N HN 0.773 nan 8.380 nan 0.000 0.543 64 Q N -0.429 119.381 119.800 0.017 0.000 2.488 64 Q HA -0.104 4.222 4.340 -0.023 0.000 0.211 64 Q C 0.528 176.536 176.000 0.013 0.000 0.967 64 Q CA 0.756 56.565 55.803 0.011 0.000 0.926 64 Q CB 0.182 28.922 28.738 0.004 0.000 0.992 64 Q HN 0.535 nan 8.270 nan 0.000 0.506 65 D N 1.111 121.521 120.400 0.017 0.000 2.277 65 D HA -0.028 4.598 4.640 -0.023 0.000 0.208 65 D C 0.049 176.364 176.300 0.025 0.000 0.962 65 D CA 0.456 54.468 54.000 0.019 0.000 0.865 65 D CB 0.091 40.901 40.800 0.018 0.000 0.939 65 D HN 0.264 nan 8.370 nan 0.000 0.510 66 E N 1.347 121.565 120.200 0.030 0.000 2.452 66 E HA -0.018 4.318 4.350 -0.023 0.000 0.261 66 E C 0.264 176.892 176.600 0.047 0.000 0.987 66 E CA 0.096 56.519 56.400 0.039 0.000 0.926 66 E CB 0.551 30.282 29.700 0.051 0.000 0.934 66 E HN 0.046 nan 8.360 nan 0.000 0.452 67 Q N 1.537 121.363 119.800 0.044 0.000 2.259 67 Q HA 0.291 4.617 4.340 -0.023 0.000 0.249 67 Q C -0.696 175.354 176.000 0.084 0.000 0.914 67 Q CA -0.322 55.511 55.803 0.049 0.000 0.904 67 Q CB 1.751 30.503 28.738 0.023 0.000 1.213 67 Q HN 0.254 nan 8.270 nan 0.000 0.428 68 V N 3.307 123.292 119.914 0.119 0.000 2.448 68 V HA 0.198 4.304 4.120 -0.023 0.000 0.295 68 V C -0.146 176.091 176.094 0.238 0.000 1.025 68 V CA -0.829 61.590 62.300 0.198 0.000 0.859 68 V CB 1.854 33.822 31.823 0.242 0.000 0.988 68 V HN 0.795 nan 8.190 nan 0.000 0.431 69 D N 2.600 123.126 120.400 0.210 0.000 2.529 69 D HA 0.189 4.815 4.640 -0.023 0.000 0.273 69 D C 0.957 177.362 176.300 0.175 0.000 1.197 69 D CA -0.787 53.351 54.000 0.230 0.000 1.070 69 D CB 0.648 41.513 40.800 0.108 0.000 1.134 69 D HN 0.260 nan 8.370 nan 0.000 0.590 70 F N -0.210 119.626 119.950 -0.191 0.000 2.161 70 F HA -0.165 4.347 4.527 -0.026 0.000 0.300 70 F C 2.344 178.048 175.800 -0.160 0.000 1.089 70 F CA 1.684 59.337 58.000 -0.579 0.000 1.282 70 F CB -0.145 38.433 39.000 -0.704 0.000 1.010 70 F HN 0.310 nan 8.300 nan 0.000 0.485 71 Q N 0.801 120.567 119.800 -0.057 0.000 2.050 71 Q HA -0.217 4.109 4.340 -0.023 0.000 0.202 71 Q C 2.031 177.962 176.000 -0.115 0.000 0.980 71 Q CA 2.300 58.056 55.803 -0.077 0.000 0.840 71 Q CB -0.332 28.401 28.738 -0.008 0.000 0.898 71 Q HN 0.574 nan 8.270 nan 0.000 0.424 72 E N -0.928 119.253 120.200 -0.031 0.000 2.072 72 E HA -0.161 4.175 4.350 -0.023 0.000 0.191 72 E C 1.713 178.396 176.600 0.138 0.000 0.985 72 E CA 1.025 57.436 56.400 0.018 0.000 0.801 72 E CB -0.339 29.440 29.700 0.132 0.000 0.750 72 E HN 0.423 nan 8.360 nan 0.000 0.452 73 F N 1.446 121.360 119.950 -0.061 0.000 2.202 73 F HA -0.211 4.310 4.527 -0.011 0.000 0.301 73 F C 1.925 177.552 175.800 -0.287 0.000 1.082 73 F CA 1.137 59.064 58.000 -0.122 0.000 1.313 73 F CB 0.024 38.896 39.000 -0.213 0.000 1.024 73 F HN -0.064 nan 8.300 nan 0.000 0.495 74 I N -0.483 119.810 120.570 -0.461 0.000 2.264 74 I HA -0.345 3.811 4.170 -0.023 0.000 0.248 74 I C 2.373 178.304 176.117 -0.310 0.000 1.111 74 I CA 1.447 62.467 61.300 -0.467 0.000 1.382 74 I CB -0.618 37.167 38.000 -0.359 0.000 1.060 74 I HN 0.088 nan 8.210 nan 0.000 0.418 75 S N 0.723 116.295 115.700 -0.214 0.000 2.382 75 S HA -0.164 4.292 4.470 -0.023 0.000 0.228 75 S C 1.889 176.412 174.600 -0.127 0.000 1.027 75 S CA 1.170 59.270 58.200 -0.167 0.000 0.991 75 S CB -0.353 62.722 63.200 -0.208 0.000 0.823 75 S HN 0.337 nan 8.310 nan 0.000 0.469 76 L N 1.927 123.099 121.223 -0.085 0.000 2.027 76 L HA -0.006 4.320 4.340 -0.023 0.000 0.206 76 L C 2.147 178.852 176.870 -0.274 0.000 1.074 76 L CA 1.524 56.303 54.840 -0.101 0.000 0.745 76 L CB -0.677 41.325 42.059 -0.096 0.000 0.898 76 L HN 0.112 nan 8.230 nan 0.000 0.433 77 V N 0.340 119.958 119.914 -0.492 0.000 2.392 77 V HA -0.316 3.790 4.120 -0.023 0.000 0.249 77 V C 2.821 178.787 176.094 -0.213 0.000 1.059 77 V CA 1.644 63.696 62.300 -0.413 0.000 1.051 77 V CB -1.469 30.063 31.823 -0.486 0.000 0.658 77 V HN 0.633 nan 8.190 nan 0.000 0.455 78 A N -0.005 122.704 122.820 -0.185 0.000 1.877 78 A HA -0.169 4.138 4.320 -0.023 0.000 0.216 78 A C 2.175 179.709 177.584 -0.082 0.000 1.186 78 A CA 1.914 53.882 52.037 -0.115 0.000 0.620 78 A CB -0.523 18.413 19.000 -0.106 0.000 0.822 78 A HN 0.504 nan 8.150 nan 0.000 0.443 79 I N -0.147 120.374 120.570 -0.083 0.000 2.163 79 I HA -0.301 3.855 4.170 -0.023 0.000 0.243 79 I C 2.953 179.042 176.117 -0.047 0.000 1.085 79 I CA 1.160 62.427 61.300 -0.055 0.000 1.347 79 I CB -0.333 37.642 38.000 -0.041 0.000 1.044 79 I HN 0.355 nan 8.210 nan 0.000 0.408 80 A N 0.571 123.350 122.820 -0.069 0.000 1.933 80 A HA -0.146 4.160 4.320 -0.023 0.000 0.218 80 A C 2.327 179.896 177.584 -0.025 0.000 1.175 80 A CA 1.329 53.333 52.037 -0.055 0.000 0.628 80 A CB -0.758 18.190 19.000 -0.086 0.000 0.814 80 A HN 0.389 nan 8.150 nan 0.000 0.444 81 L N -0.773 120.430 121.223 -0.033 0.000 2.093 81 L HA -0.172 4.154 4.340 -0.023 0.000 0.208 81 L C 2.637 179.539 176.870 0.053 0.000 1.085 81 L CA 1.826 56.664 54.840 -0.003 0.000 0.755 81 L CB -0.271 41.772 42.059 -0.026 0.000 0.904 81 L HN 0.498 nan 8.230 nan 0.000 0.435 82 K N 0.123 120.548 120.400 0.042 0.000 2.057 82 K HA -0.186 4.120 4.320 -0.023 0.000 0.207 82 K C 2.055 178.742 176.600 0.145 0.000 1.049 82 K CA 1.344 57.687 56.287 0.093 0.000 0.931 82 K CB -0.054 32.469 32.500 0.037 0.000 0.714 82 K HN 0.272 nan 8.250 nan 0.000 0.440 83 A N 1.071 123.942 122.820 0.085 0.000 1.898 83 A HA -0.041 4.265 4.320 -0.023 0.000 0.216 83 A C 2.347 180.031 177.584 0.167 0.000 1.181 83 A CA 1.670 53.772 52.037 0.107 0.000 0.620 83 A CB -0.826 18.197 19.000 0.038 0.000 0.819 83 A HN 0.474 nan 8.150 nan 0.000 0.442 84 A N -1.066 121.822 122.820 0.113 0.000 1.908 84 A HA -0.260 4.046 4.320 -0.023 0.000 0.218 84 A C 2.150 179.829 177.584 0.159 0.000 1.181 84 A CA 1.877 53.980 52.037 0.111 0.000 0.627 84 A CB -0.992 18.042 19.000 0.057 0.000 0.818 84 A HN 0.796 nan 8.150 nan 0.000 0.445 85 H N -2.654 116.468 119.070 0.087 0.000 2.326 85 H HA -0.182 4.360 4.556 -0.024 0.000 0.301 85 H C 2.047 177.452 175.328 0.129 0.000 1.081 85 H CA 1.977 58.072 56.048 0.079 0.000 1.334 85 H CB -0.292 29.529 29.762 0.098 0.000 1.385 85 H HN 0.566 nan 8.280 nan 0.000 0.504 86 Y N 1.269 121.540 120.300 -0.048 0.000 2.207 86 Y HA -0.272 4.264 4.550 -0.024 0.000 0.287 86 Y C 2.936 178.796 175.900 -0.066 0.000 1.156 86 Y CA 2.108 60.168 58.100 -0.067 0.000 1.182 86 Y CB -0.754 37.725 38.460 0.032 0.000 0.979 86 Y HN 0.362 nan 8.280 nan 0.000 0.521 87 H N -0.530 118.521 119.070 -0.032 0.000 2.387 87 H HA -0.154 4.388 4.556 -0.023 0.000 0.299 87 H C 2.059 177.252 175.328 -0.226 0.000 1.090 87 H CA 1.959 57.944 56.048 -0.104 0.000 1.332 87 H CB -0.131 29.621 29.762 -0.016 0.000 1.386 87 H HN 0.559 nan 8.280 nan 0.000 0.516 88 T N -1.612 112.706 114.554 -0.393 0.000 2.881 88 T HA -0.146 4.191 4.350 -0.023 0.000 0.270 88 T C 1.331 175.628 174.700 -0.671 0.000 1.068 88 T CA 1.235 63.017 62.100 -0.530 0.000 1.131 88 T CB -0.428 68.124 68.868 -0.528 0.000 0.871 88 T HN 0.491 nan 8.240 nan 0.000 0.479 89 H N 0.279 119.112 119.070 -0.394 0.000 2.520 89 H HA 0.408 4.950 4.556 -0.023 0.000 0.284 89 H C 2.319 177.407 175.328 -0.401 0.000 1.037 89 H CA 0.473 56.302 56.048 -0.364 0.000 1.168 89 H CB 0.049 29.598 29.762 -0.355 0.000 1.497 89 H HN 0.634 nan 8.280 nan 0.000 0.547 90 K N 1.484 121.647 120.400 -0.395 0.000 2.025 90 K HA -0.090 4.216 4.320 -0.023 0.000 0.207 90 K C 1.324 177.798 176.600 -0.210 0.000 1.049 90 K CA 1.325 57.416 56.287 -0.326 0.000 0.933 90 K CB -0.171 32.135 32.500 -0.323 0.000 0.714 90 K HN 0.507 nan 8.250 nan 0.000 0.438 91 E N 0.000 120.070 120.200 -0.217 0.000 2.725 91 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 91 E CA 0.000 56.318 56.400 -0.136 0.000 0.976 91 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440