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 1odb_1_D DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH K 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 0.000 174.586 174.600 -0.023 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 1 T N 0.982 115.523 114.554 -0.022 0.000 2.788 1 T HA 0.616 4.966 4.350 -0.000 0.000 0.287 1 T C 1.297 175.958 174.700 -0.064 0.000 1.007 1 T CA 0.775 62.858 62.100 -0.029 0.000 1.005 1 T CB 0.995 69.855 68.868 -0.013 0.000 1.012 1 T HN 0.574 nan 8.240 nan 0.000 0.530 2 K N 0.304 120.657 120.400 -0.080 0.000 2.097 2 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 2 K C 2.283 178.732 176.600 -0.251 0.000 1.050 2 K CA 1.431 57.608 56.287 -0.183 0.000 0.938 2 K CB -1.279 31.151 32.500 -0.116 0.000 0.718 2 K HN 0.701 nan 8.250 nan 0.000 0.442 3 L N 0.468 121.659 121.223 -0.052 0.000 2.046 3 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 3 L C 2.509 179.394 176.870 0.024 0.000 1.077 3 L CA 2.095 56.966 54.840 0.052 0.000 0.747 3 L CB -0.271 41.828 42.059 0.066 0.000 0.896 3 L HN 0.568 nan 8.230 nan 0.000 0.432 4 E N -0.381 119.813 120.200 -0.010 0.000 2.150 4 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 4 E C 2.154 178.749 176.600 -0.009 0.000 0.985 4 E CA 1.168 57.570 56.400 0.005 0.000 0.814 4 E CB -0.054 29.647 29.700 0.001 0.000 0.752 4 E HN 0.647 nan 8.360 nan 0.000 0.466 5 E N 1.279 121.433 120.200 -0.077 0.000 2.106 5 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 5 E C 1.688 178.260 176.600 -0.045 0.000 0.984 5 E CA 1.337 57.684 56.400 -0.090 0.000 0.806 5 E CB -0.839 28.767 29.700 -0.155 0.000 0.750 5 E HN 0.339 nan 8.360 nan 0.000 0.458 6 H N 0.078 119.175 119.070 0.045 0.000 2.389 6 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 6 H C 2.369 177.737 175.328 0.066 0.000 1.081 6 H CA 1.325 57.405 56.048 0.053 0.000 1.345 6 H CB -0.210 29.579 29.762 0.044 0.000 1.393 6 H HN 0.347 nan 8.280 nan 0.000 0.520 7 L N 0.271 121.596 121.223 0.170 0.000 2.027 7 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 7 L C 2.584 179.530 176.870 0.127 0.000 1.074 7 L CA 1.256 56.179 54.840 0.138 0.000 0.745 7 L CB -0.376 41.744 42.059 0.102 0.000 0.898 7 L HN 0.205 nan 8.230 nan 0.000 0.433 8 E N 0.225 120.482 120.200 0.093 0.000 2.085 8 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 8 E C 2.169 178.834 176.600 0.108 0.000 0.994 8 E CA 1.249 57.698 56.400 0.081 0.000 0.801 8 E CB -0.197 29.537 29.700 0.056 0.000 0.743 8 E HN 0.459 nan 8.360 nan 0.000 0.453 9 G N 0.739 109.614 108.800 0.125 0.000 2.440 9 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 9 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 9 G C 1.551 176.557 174.900 0.176 0.000 1.154 9 G CA 0.890 46.077 45.100 0.145 0.000 0.767 9 G HN 0.230 nan 8.290 nan 0.000 0.552 10 I N 0.295 120.984 120.570 0.198 0.000 2.226 10 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 10 I C 2.756 179.055 176.117 0.304 0.000 1.100 10 I CA 0.451 61.907 61.300 0.259 0.000 1.374 10 I CB -0.201 37.948 38.000 0.249 0.000 1.057 10 I HN 0.031 nan 8.210 nan 0.000 0.413 11 V N 1.101 121.146 119.914 0.219 0.000 2.295 11 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 11 V C 2.167 178.273 176.094 0.019 0.000 1.049 11 V CA 1.887 64.226 62.300 0.064 0.000 1.024 11 V CB -0.842 30.928 31.823 -0.088 0.000 0.648 11 V HN 0.444 nan 8.190 nan 0.000 0.447 12 N N 0.107 118.880 118.700 0.120 0.000 2.149 12 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 12 N C 1.706 177.324 175.510 0.181 0.000 1.019 12 N CA 1.598 54.749 53.050 0.168 0.000 0.857 12 N CB -0.314 38.257 38.487 0.140 0.000 0.997 12 N HN 0.453 nan 8.380 nan 0.000 0.426 13 I N -0.345 120.347 120.570 0.203 0.000 2.333 13 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 13 I C 2.002 178.286 176.117 0.279 0.000 1.106 13 I CA 0.399 61.847 61.300 0.248 0.000 1.411 13 I CB -0.187 37.976 38.000 0.272 0.000 1.082 13 I HN -0.030 nan 8.210 nan 0.000 0.420 14 F N 1.619 121.586 119.950 0.029 0.000 2.065 14 F HA -0.345 4.182 4.527 -0.000 0.000 0.298 14 F C 2.501 178.299 175.800 -0.005 0.000 1.112 14 F CA 2.136 60.023 58.000 -0.189 0.000 1.212 14 F CB -0.579 38.174 39.000 -0.413 0.000 0.975 14 F HN 0.113 nan 8.300 nan 0.000 0.476 15 H N -0.622 118.524 119.070 0.127 0.000 2.423 15 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 15 H C 2.250 177.537 175.328 -0.068 0.000 1.075 15 H CA 1.063 57.125 56.048 0.023 0.000 1.342 15 H CB -0.177 29.665 29.762 0.133 0.000 1.395 15 H HN 0.537 nan 8.280 nan 0.000 0.530 16 Q N 0.081 119.910 119.800 0.048 0.000 2.291 16 Q HA -0.172 4.168 4.340 -0.000 0.000 0.205 16 Q C 0.837 176.612 176.000 -0.374 0.000 0.970 16 Q CA 1.417 57.124 55.803 -0.159 0.000 0.876 16 Q CB -0.059 28.551 28.738 -0.214 0.000 0.935 16 Q HN 0.572 nan 8.270 nan 0.000 0.455 17 Y N 1.115 121.350 120.300 -0.108 0.000 2.441 17 Y HA 0.048 4.598 4.550 -0.000 0.000 0.288 17 Y C 2.902 178.680 175.900 -0.204 0.000 1.118 17 Y CA 0.894 58.907 58.100 -0.144 0.000 1.215 17 Y CB 0.221 38.589 38.460 -0.154 0.000 1.118 17 Y HN 0.317 nan 8.280 nan 0.000 0.547 18 S N 0.060 115.617 115.700 -0.237 0.000 2.423 18 S HA -0.134 4.335 4.470 -0.000 0.000 0.231 18 S C 1.893 176.458 174.600 -0.059 0.000 1.014 18 S CA 1.156 59.182 58.200 -0.289 0.000 0.965 18 S CB -1.252 61.553 63.200 -0.659 0.000 0.785 18 S HN 0.283 nan 8.310 nan 0.000 0.495 19 V N -0.406 119.507 119.914 -0.002 0.000 3.305 19 V HA 0.122 4.242 4.120 -0.000 0.000 0.269 19 V C 2.323 178.438 176.094 0.035 0.000 1.157 19 V CA 0.894 63.233 62.300 0.065 0.000 1.157 19 V CB -1.087 30.761 31.823 0.042 0.000 0.772 19 V HN 0.352 nan 8.190 nan 0.000 0.498 20 R N 1.047 121.551 120.500 0.006 0.000 2.066 20 R HA 0.123 4.463 4.340 -0.000 0.000 0.232 20 R C 0.369 176.680 176.300 0.019 0.000 1.131 20 R CA 1.037 57.138 56.100 0.002 0.000 0.955 20 R CB -0.042 30.258 30.300 0.000 0.000 0.851 20 R HN 0.486 nan 8.270 nan 0.000 0.432 21 K N -0.600 119.819 120.400 0.032 0.000 2.482 21 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 21 K C 0.189 176.826 176.600 0.061 0.000 0.969 21 K CA 0.027 56.337 56.287 0.038 0.000 0.842 21 K CB 2.199 34.716 32.500 0.029 0.000 1.359 21 K HN 0.253 nan 8.250 nan 0.000 0.441 22 G N 1.133 109.972 108.800 0.064 0.000 2.574 22 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.286 22 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.286 22 G C -0.253 174.727 174.900 0.133 0.000 1.212 22 G CA 0.479 45.633 45.100 0.091 0.000 0.979 22 G HN 0.893 nan 8.290 nan 0.000 0.557 23 H N 1.089 120.192 119.070 0.055 0.000 2.886 23 H HA 0.359 4.915 4.556 -0.000 0.000 0.329 23 H C 1.751 177.093 175.328 0.023 0.000 1.044 23 H CA 0.632 56.713 56.048 0.055 0.000 1.456 23 H CB 0.134 29.897 29.762 0.002 0.000 1.464 23 H HN 0.673 nan 8.280 nan 0.000 0.573 24 F N 2.170 122.164 119.950 0.074 0.000 2.451 24 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 24 F C 0.948 176.861 175.800 0.188 0.000 1.101 24 F CA 0.611 58.651 58.000 0.067 0.000 1.436 24 F CB 0.149 39.124 39.000 -0.042 0.000 1.074 24 F HN 0.439 nan 8.300 nan 0.000 0.553 25 D N 0.286 120.413 120.400 -0.454 0.000 2.479 25 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 25 D C 0.014 176.347 176.300 0.054 0.000 1.177 25 D CA 0.484 54.299 54.000 -0.308 0.000 0.830 25 D CB 0.405 40.772 40.800 -0.722 0.000 1.014 25 D HN 0.402 nan 8.370 nan 0.000 0.503 26 T N -2.420 112.131 114.554 -0.005 0.000 2.906 26 T HA 0.625 4.974 4.350 -0.000 0.000 0.295 26 T C -0.384 174.305 174.700 -0.018 0.000 1.075 26 T CA -0.889 61.233 62.100 0.037 0.000 1.005 26 T CB 1.539 70.363 68.868 -0.073 0.000 1.136 26 T HN -0.086 nan 8.240 nan 0.000 0.498 27 L N 3.097 124.336 121.223 0.026 0.000 2.265 27 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 27 L C 1.134 178.100 176.870 0.160 0.000 1.033 27 L CA -0.899 53.959 54.840 0.031 0.000 0.814 27 L CB 1.440 43.525 42.059 0.044 0.000 1.203 27 L HN 1.016 nan 8.230 nan 0.000 0.423 28 S N 1.274 117.044 115.700 0.116 0.000 2.598 28 S HA -0.026 4.444 4.470 -0.000 0.000 0.256 28 S C 1.267 175.909 174.600 0.071 0.000 1.350 28 S CA -0.062 58.205 58.200 0.111 0.000 0.984 28 S CB 1.250 64.465 63.200 0.026 0.000 0.930 28 S HN 0.473 nan 8.310 nan 0.000 0.577 29 K N 0.975 121.227 120.400 -0.247 0.000 2.097 29 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 29 K C 2.318 178.799 176.600 -0.198 0.000 1.049 29 K CA 1.665 57.623 56.287 -0.550 0.000 0.933 29 K CB -1.581 30.330 32.500 -0.982 0.000 0.717 29 K HN 0.830 nan 8.250 nan 0.000 0.442 30 G N 0.433 109.154 108.800 -0.130 0.000 2.418 30 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 30 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 30 G C 1.543 176.438 174.900 -0.009 0.000 1.158 30 G CA 1.093 46.157 45.100 -0.060 0.000 0.771 30 G HN 0.655 nan 8.290 nan 0.000 0.545 31 E N -0.416 119.793 120.200 0.015 0.000 2.072 31 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 31 E C 2.363 178.970 176.600 0.013 0.000 0.982 31 E CA 0.494 56.928 56.400 0.056 0.000 0.803 31 E CB -0.147 29.582 29.700 0.049 0.000 0.755 31 E HN 0.321 nan 8.360 nan 0.000 0.453 32 L N 1.902 123.146 121.223 0.035 0.000 2.046 32 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 32 L C 2.204 179.065 176.870 -0.015 0.000 1.077 32 L CA 1.862 56.733 54.840 0.053 0.000 0.747 32 L CB -0.293 41.899 42.059 0.221 0.000 0.896 32 L HN -0.086 nan 8.230 nan 0.000 0.432 33 K N -1.064 119.326 120.400 -0.017 0.000 2.103 33 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 33 K C 2.090 178.653 176.600 -0.061 0.000 1.048 33 K CA 1.840 58.108 56.287 -0.032 0.000 0.930 33 K CB -0.085 32.394 32.500 -0.035 0.000 0.716 33 K HN 0.531 nan 8.250 nan 0.000 0.444 34 Q N 0.530 120.290 119.800 -0.066 0.000 2.083 34 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 34 Q C 2.252 178.040 176.000 -0.354 0.000 0.969 34 Q CA 1.183 56.950 55.803 -0.058 0.000 0.838 34 Q CB -0.067 28.758 28.738 0.146 0.000 0.900 34 Q HN 0.327 nan 8.270 nan 0.000 0.436 35 L N 0.656 121.437 121.223 -0.737 0.000 1.971 35 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 35 L C 2.132 178.778 176.870 -0.372 0.000 1.072 35 L CA 1.412 55.657 54.840 -0.991 0.000 0.758 35 L CB -0.225 41.439 42.059 -0.658 0.000 0.889 35 L HN 0.246 nan 8.230 nan 0.000 0.433 36 L N -1.093 120.021 121.223 -0.182 0.000 2.017 36 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 36 L C 2.496 179.325 176.870 -0.069 0.000 1.073 36 L CA 1.904 56.696 54.840 -0.081 0.000 0.745 36 L CB -0.993 41.045 42.059 -0.035 0.000 0.894 36 L HN 0.317 nan 8.230 nan 0.000 0.432 37 T N -0.434 114.078 114.554 -0.069 0.000 2.746 37 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 37 T C 2.276 176.963 174.700 -0.021 0.000 1.039 37 T CA 2.084 64.163 62.100 -0.034 0.000 1.142 37 T CB -0.233 68.622 68.868 -0.021 0.000 0.866 37 T HN 0.476 nan 8.240 nan 0.000 0.444 38 K N 1.324 121.707 120.400 -0.029 0.000 2.099 38 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 38 K C 1.969 178.584 176.600 0.024 0.000 1.047 38 K CA 0.832 57.135 56.287 0.027 0.000 0.963 38 K CB -0.290 32.275 32.500 0.109 0.000 0.759 38 K HN 0.283 nan 8.250 nan 0.000 0.451 39 E N -0.531 119.663 120.200 -0.012 0.000 2.452 39 E HA 0.146 4.495 4.350 -0.000 0.000 0.197 39 E C -0.036 176.570 176.600 0.009 0.000 1.022 39 E CA 0.123 56.537 56.400 0.024 0.000 0.890 39 E CB 0.873 30.600 29.700 0.045 0.000 0.918 39 E HN 0.241 nan 8.360 nan 0.000 0.496 40 L N 0.130 121.344 121.223 -0.015 0.000 3.288 40 L HA 0.364 4.704 4.340 -0.000 0.000 0.293 40 L C 1.212 178.067 176.870 -0.025 0.000 1.294 40 L CA -0.222 54.606 54.840 -0.020 0.000 1.006 40 L CB 0.127 42.171 42.059 -0.025 0.000 1.407 40 L HN -0.090 nan 8.230 nan 0.000 0.592 41 A N -0.110 122.699 122.820 -0.018 0.000 1.969 41 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 41 A C 1.582 179.152 177.584 -0.024 0.000 1.169 41 A CA 1.459 53.486 52.037 -0.017 0.000 0.635 41 A CB -0.157 18.839 19.000 -0.006 0.000 0.810 41 A HN 0.544 nan 8.150 nan 0.000 0.445 42 N N -1.225 117.455 118.700 -0.035 0.000 2.230 42 N HA 0.031 4.770 4.740 -0.000 0.000 0.202 42 N C 0.577 176.039 175.510 -0.080 0.000 1.119 42 N CA 0.833 53.852 53.050 -0.053 0.000 0.851 42 N CB 0.578 39.030 38.487 -0.059 0.000 0.990 42 N HN 0.390 nan 8.380 nan 0.000 0.497 43 T N 0.267 114.782 114.554 -0.066 0.000 3.038 43 T HA 0.331 4.681 4.350 -0.000 0.000 0.244 43 T C 0.854 175.520 174.700 -0.055 0.000 1.016 43 T CA 0.233 62.289 62.100 -0.073 0.000 1.098 43 T CB 0.997 69.829 68.868 -0.060 0.000 0.954 43 T HN 0.000 nan 8.240 nan 0.000 0.469 44 I N 2.175 122.718 120.570 -0.044 0.000 2.339 44 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 44 I C 0.459 176.557 176.117 -0.031 0.000 0.994 44 I CA -0.909 60.368 61.300 -0.039 0.000 1.191 44 I CB 1.189 39.169 38.000 -0.035 0.000 1.343 44 I HN 0.011 nan 8.210 nan 0.000 0.458 45 K N 4.033 124.415 120.400 -0.030 0.000 2.485 45 K HA 0.101 4.421 4.320 -0.000 0.000 0.277 45 K C 0.574 177.163 176.600 -0.019 0.000 0.990 45 K CA 0.307 56.580 56.287 -0.023 0.000 0.994 45 K CB -0.536 31.950 32.500 -0.023 0.000 0.906 45 K HN 0.906 nan 8.250 nan 0.000 0.488 46 N N -0.245 118.447 118.700 -0.014 0.000 2.725 46 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 46 N C 0.751 176.254 175.510 -0.011 0.000 1.103 46 N CA 0.529 53.573 53.050 -0.011 0.000 0.707 46 N CB -1.130 37.351 38.487 -0.010 0.000 1.043 46 N HN 0.722 nan 8.380 nan 0.000 0.553 47 I N 0.608 121.171 120.570 -0.013 0.000 2.315 47 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 47 I C 2.484 178.595 176.117 -0.010 0.000 1.125 47 I CA 2.555 63.847 61.300 -0.013 0.000 1.392 47 I CB -0.311 37.679 38.000 -0.017 0.000 1.065 47 I HN 0.404 nan 8.210 nan 0.000 0.424 48 K N -0.145 120.250 120.400 -0.008 0.000 1.984 48 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 48 K C 1.091 177.687 176.600 -0.007 0.000 1.046 48 K CA 1.549 57.832 56.287 -0.007 0.000 0.934 48 K CB -1.468 31.029 32.500 -0.005 0.000 0.717 48 K HN 0.463 nan 8.250 nan 0.000 0.438 49 D N 0.748 121.145 120.400 -0.006 0.000 2.703 49 D HA -0.098 4.541 4.640 -0.000 0.000 0.225 49 D C 1.311 177.607 176.300 -0.006 0.000 1.119 49 D CA 0.817 54.814 54.000 -0.005 0.000 0.845 49 D CB 1.040 41.837 40.800 -0.005 0.000 1.182 49 D HN 0.587 nan 8.370 nan 0.000 0.493 50 K N 2.755 123.151 120.400 -0.007 0.000 2.001 50 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 50 K C 1.755 178.352 176.600 -0.004 0.000 1.048 50 K CA 1.231 57.513 56.287 -0.009 0.000 0.932 50 K CB -0.221 32.272 32.500 -0.012 0.000 0.715 50 K HN 0.313 nan 8.250 nan 0.000 0.437 51 A N 1.577 124.396 122.820 -0.002 0.000 1.927 51 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 51 A C 2.365 179.954 177.584 0.008 0.000 1.185 51 A CA 2.207 54.246 52.037 0.003 0.000 0.639 51 A CB -1.041 17.960 19.000 0.001 0.000 0.820 51 A HN 0.224 nan 8.150 nan 0.000 0.451 52 V N -0.606 119.311 119.914 0.005 0.000 2.568 52 V HA -0.258 3.861 4.120 -0.000 0.000 0.253 52 V C 2.286 178.392 176.094 0.019 0.000 1.072 52 V CA 2.078 64.382 62.300 0.007 0.000 1.084 52 V CB -0.665 31.157 31.823 -0.001 0.000 0.676 52 V HN 0.569 nan 8.190 nan 0.000 0.469 53 I N -0.563 120.019 120.570 0.021 0.000 2.494 53 I HA -0.083 4.087 4.170 -0.000 0.000 0.250 53 I C 2.151 178.313 176.117 0.075 0.000 1.112 53 I CA 0.956 62.280 61.300 0.039 0.000 1.438 53 I CB -0.312 37.695 38.000 0.012 0.000 1.111 53 I HN 0.187 nan 8.210 nan 0.000 0.431 54 D N 1.237 121.665 120.400 0.046 0.000 2.182 54 D HA -0.209 4.430 4.640 -0.000 0.000 0.201 54 D C 2.236 178.608 176.300 0.119 0.000 0.986 54 D CA 1.731 55.772 54.000 0.069 0.000 0.847 54 D CB 0.025 40.842 40.800 0.028 0.000 0.942 54 D HN 0.529 nan 8.370 nan 0.000 0.467 55 E N 0.337 120.583 120.200 0.076 0.000 2.140 55 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 55 E C 2.162 178.793 176.600 0.053 0.000 0.973 55 E CA 0.127 56.560 56.400 0.056 0.000 0.829 55 E CB -0.639 29.076 29.700 0.026 0.000 0.781 55 E HN 0.248 nan 8.360 nan 0.000 0.466 56 I N -0.572 120.033 120.570 0.059 0.000 2.179 56 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 56 I C 2.512 178.667 176.117 0.064 0.000 1.088 56 I CA 1.708 63.034 61.300 0.043 0.000 1.357 56 I CB -0.167 37.858 38.000 0.042 0.000 1.051 56 I HN 0.398 nan 8.210 nan 0.000 0.409 57 F N 1.452 121.399 119.950 -0.005 0.000 2.134 57 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 57 F C 2.687 178.488 175.800 0.002 0.000 1.097 57 F CA 1.593 59.596 58.000 0.004 0.000 1.264 57 F CB -0.188 38.815 39.000 0.005 0.000 1.001 57 F HN 0.049 nan 8.300 nan 0.000 0.479 58 Q N 0.268 120.136 119.800 0.113 0.000 2.124 58 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 58 Q C 2.530 178.481 176.000 -0.082 0.000 0.977 58 Q CA 1.462 57.274 55.803 0.014 0.000 0.850 58 Q CB -1.308 27.474 28.738 0.073 0.000 0.901 58 Q HN 0.581 nan 8.270 nan 0.000 0.429 59 G N 0.574 109.336 108.800 -0.063 0.000 2.408 59 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 59 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 59 G C 1.520 176.349 174.900 -0.119 0.000 1.150 59 G CA 0.279 45.334 45.100 -0.075 0.000 0.776 59 G HN 0.246 nan 8.290 nan 0.000 0.542 60 L N 0.145 121.268 121.223 -0.167 0.000 2.240 60 L HA 0.108 4.447 4.340 -0.000 0.000 0.211 60 L C 0.949 177.675 176.870 -0.239 0.000 1.106 60 L CA 0.255 54.983 54.840 -0.187 0.000 0.793 60 L CB -0.055 41.901 42.059 -0.171 0.000 0.927 60 L HN 0.067 nan 8.230 nan 0.000 0.446 61 D N 0.743 120.927 120.400 -0.360 0.000 2.551 61 D HA 0.163 4.803 4.640 -0.000 0.000 0.223 61 D C 1.077 177.271 176.300 -0.176 0.000 1.144 61 D CA 0.149 53.946 54.000 -0.338 0.000 1.025 61 D CB 1.064 41.556 40.800 -0.512 0.000 1.085 61 D HN 0.141 nan 8.370 nan 0.000 0.506 62 A N 3.589 126.332 122.820 -0.128 0.000 2.015 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 62 A C 1.716 179.263 177.584 -0.061 0.000 1.163 62 A CA 0.934 52.921 52.037 -0.085 0.000 0.646 62 A CB -0.261 18.694 19.000 -0.074 0.000 0.806 62 A HN 0.580 nan 8.150 nan 0.000 0.448 63 N N 0.054 118.719 118.700 -0.058 0.000 2.268 63 N HA -0.043 4.696 4.740 -0.000 0.000 0.204 63 N C -0.057 175.438 175.510 -0.024 0.000 1.124 63 N CA 0.593 53.622 53.050 -0.035 0.000 0.838 63 N CB -0.445 38.025 38.487 -0.028 0.000 0.994 63 N HN 0.541 nan 8.380 nan 0.000 0.489 64 Q N 0.034 119.814 119.800 -0.033 0.000 2.411 64 Q HA -0.209 4.130 4.340 -0.000 0.000 0.305 64 Q C -0.882 175.131 176.000 0.020 0.000 1.273 64 Q CA 1.333 57.133 55.803 -0.004 0.000 0.895 64 Q CB -2.326 26.416 28.738 0.007 0.000 1.198 64 Q HN 0.723 nan 8.270 nan 0.000 0.470 65 D N 0.163 120.572 120.400 0.016 0.000 2.325 65 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 65 D C 0.133 176.480 176.300 0.079 0.000 1.096 65 D CA 0.096 54.118 54.000 0.037 0.000 0.844 65 D CB 0.282 41.094 40.800 0.019 0.000 0.925 65 D HN 0.296 nan 8.370 nan 0.000 0.513 66 E N -0.734 119.544 120.200 0.131 0.000 2.971 66 E HA -0.185 4.164 4.350 -0.000 0.000 0.278 66 E C -0.487 176.333 176.600 0.366 0.000 1.009 66 E CA 0.762 57.334 56.400 0.288 0.000 0.862 66 E CB -1.682 28.131 29.700 0.188 0.000 1.436 66 E HN 0.561 nan 8.360 nan 0.000 0.434 67 Q N -0.595 119.326 119.800 0.201 0.000 2.389 67 Q HA 0.557 4.896 4.340 -0.000 0.000 0.277 67 Q C -0.270 175.742 176.000 0.021 0.000 1.082 67 Q CA -0.740 55.161 55.803 0.164 0.000 0.810 67 Q CB 2.669 31.451 28.738 0.072 0.000 1.374 67 Q HN -0.022 nan 8.270 nan 0.000 0.422 68 V N 3.010 122.960 119.914 0.060 0.000 2.311 68 V HA 0.130 4.250 4.120 -0.000 0.000 0.275 68 V C -0.109 176.069 176.094 0.141 0.000 1.022 68 V CA -0.708 61.610 62.300 0.029 0.000 0.830 68 V CB 0.864 32.727 31.823 0.068 0.000 1.012 68 V HN 0.731 nan 8.190 nan 0.000 0.452 69 D N 2.863 123.312 120.400 0.082 0.000 2.414 69 D HA 0.062 4.702 4.640 -0.000 0.000 0.251 69 D C 1.058 177.436 176.300 0.131 0.000 1.252 69 D CA -0.543 53.528 54.000 0.118 0.000 0.999 69 D CB 0.615 41.423 40.800 0.012 0.000 1.093 69 D HN 0.226 nan 8.370 nan 0.000 0.515 70 F N 0.174 120.034 119.950 -0.149 0.000 2.134 70 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 70 F C 2.868 178.576 175.800 -0.154 0.000 1.097 70 F CA 2.836 60.553 58.000 -0.471 0.000 1.264 70 F CB -0.976 37.684 39.000 -0.567 0.000 1.001 70 F HN 0.480 nan 8.300 nan 0.000 0.479 71 Q N 0.383 120.150 119.800 -0.056 0.000 2.084 71 Q HA -0.244 4.095 4.340 -0.000 0.000 0.202 71 Q C 2.058 177.974 176.000 -0.140 0.000 0.978 71 Q CA 2.004 57.748 55.803 -0.099 0.000 0.844 71 Q CB -1.191 27.534 28.738 -0.021 0.000 0.898 71 Q HN 0.692 nan 8.270 nan 0.000 0.426 72 E N -0.772 119.378 120.200 -0.084 0.000 2.106 72 E HA -0.049 4.300 4.350 -0.000 0.000 0.192 72 E C 1.762 178.314 176.600 -0.081 0.000 0.984 72 E CA 0.959 57.309 56.400 -0.082 0.000 0.806 72 E CB -0.228 29.434 29.700 -0.064 0.000 0.750 72 E HN 0.701 nan 8.360 nan 0.000 0.458 73 F N 1.568 121.383 119.950 -0.225 0.000 2.202 73 F HA -0.172 4.354 4.527 -0.000 0.000 0.301 73 F C 1.851 177.453 175.800 -0.329 0.000 1.082 73 F CA 1.092 58.955 58.000 -0.229 0.000 1.313 73 F CB -0.042 38.835 39.000 -0.205 0.000 1.024 73 F HN -0.072 nan 8.300 nan 0.000 0.495 74 I N -0.466 119.790 120.570 -0.523 0.000 2.335 74 I HA -0.333 3.837 4.170 -0.000 0.000 0.251 74 I C 2.359 178.241 176.117 -0.391 0.000 1.129 74 I CA 1.394 62.375 61.300 -0.532 0.000 1.402 74 I CB -0.661 37.101 38.000 -0.396 0.000 1.069 74 I HN 0.094 nan 8.210 nan 0.000 0.424 75 S N 0.859 116.384 115.700 -0.291 0.000 2.383 75 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 75 S C 1.890 176.341 174.600 -0.248 0.000 1.030 75 S CA 1.297 59.364 58.200 -0.221 0.000 1.002 75 S CB -0.369 62.734 63.200 -0.161 0.000 0.829 75 S HN 0.351 nan 8.310 nan 0.000 0.467 76 L N 1.707 122.728 121.223 -0.336 0.000 2.093 76 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 76 L C 2.125 178.777 176.870 -0.363 0.000 1.085 76 L CA 1.396 56.041 54.840 -0.325 0.000 0.755 76 L CB -0.587 41.267 42.059 -0.341 0.000 0.904 76 L HN 0.109 nan 8.230 nan 0.000 0.435 77 V N 0.256 119.855 119.914 -0.525 0.000 2.343 77 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 77 V C 2.834 178.791 176.094 -0.229 0.000 1.051 77 V CA 1.583 63.651 62.300 -0.387 0.000 1.036 77 V CB -1.396 30.165 31.823 -0.436 0.000 0.654 77 V HN 0.611 nan 8.190 nan 0.000 0.451 78 A N -0.068 122.622 122.820 -0.216 0.000 1.908 78 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 78 A C 2.190 179.709 177.584 -0.109 0.000 1.181 78 A CA 2.121 54.073 52.037 -0.142 0.000 0.627 78 A CB -0.564 18.357 19.000 -0.132 0.000 0.818 78 A HN 0.508 nan 8.150 nan 0.000 0.445 79 I N -0.439 120.057 120.570 -0.123 0.000 2.252 79 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 79 I C 2.917 178.989 176.117 -0.074 0.000 1.102 79 I CA 1.081 62.327 61.300 -0.091 0.000 1.385 79 I CB -0.223 37.718 38.000 -0.098 0.000 1.064 79 I HN 0.355 nan 8.210 nan 0.000 0.414 80 A N 0.375 123.138 122.820 -0.094 0.000 1.969 80 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 80 A C 2.275 179.836 177.584 -0.038 0.000 1.169 80 A CA 1.164 53.160 52.037 -0.069 0.000 0.635 80 A CB -0.639 18.308 19.000 -0.089 0.000 0.810 80 A HN 0.367 nan 8.150 nan 0.000 0.445 81 L N -0.686 120.509 121.223 -0.046 0.000 2.072 81 L HA -0.149 4.190 4.340 -0.000 0.000 0.205 81 L C 2.613 179.509 176.870 0.043 0.000 1.079 81 L CA 1.751 56.582 54.840 -0.015 0.000 0.752 81 L CB -0.318 41.715 42.059 -0.044 0.000 0.906 81 L HN 0.443 nan 8.230 nan 0.000 0.436 82 K N 0.315 120.735 120.400 0.034 0.000 2.103 82 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 82 K C 1.984 178.675 176.600 0.151 0.000 1.048 82 K CA 1.440 57.785 56.287 0.097 0.000 0.930 82 K CB -0.015 32.512 32.500 0.044 0.000 0.716 82 K HN 0.299 nan 8.250 nan 0.000 0.444 83 A N 0.730 123.602 122.820 0.086 0.000 1.930 83 A HA 0.063 4.382 4.320 -0.000 0.000 0.215 83 A C 2.257 179.948 177.584 0.177 0.000 1.176 83 A CA 1.301 53.401 52.037 0.105 0.000 0.632 83 A CB -0.508 18.502 19.000 0.017 0.000 0.819 83 A HN 0.436 nan 8.150 nan 0.000 0.445 84 A N -0.979 121.915 122.820 0.123 0.000 1.902 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 84 A C 2.099 179.794 177.584 0.186 0.000 1.181 84 A CA 1.725 53.840 52.037 0.130 0.000 0.623 84 A CB -1.030 18.006 19.000 0.060 0.000 0.818 84 A HN 0.765 nan 8.150 nan 0.000 0.443 85 H N -2.524 116.599 119.070 0.088 0.000 2.290 85 H HA -0.239 4.317 4.556 -0.000 0.000 0.298 85 H C 2.070 177.484 175.328 0.143 0.000 1.087 85 H CA 2.241 58.342 56.048 0.088 0.000 1.291 85 H CB -0.308 29.518 29.762 0.106 0.000 1.369 85 H HN 0.575 nan 8.280 nan 0.000 0.492 86 Y N 1.039 121.351 120.300 0.020 0.000 2.114 86 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 86 Y C 3.011 178.909 175.900 -0.002 0.000 1.165 86 Y CA 2.290 60.379 58.100 -0.018 0.000 1.148 86 Y CB -0.813 37.668 38.460 0.035 0.000 0.972 86 Y HN 0.376 nan 8.280 nan 0.000 0.504 87 H N -0.634 118.477 119.070 0.069 0.000 2.387 87 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 87 H C 2.068 177.317 175.328 -0.133 0.000 1.090 87 H CA 1.937 57.978 56.048 -0.011 0.000 1.332 87 H CB -0.095 29.695 29.762 0.047 0.000 1.386 87 H HN 0.582 nan 8.280 nan 0.000 0.516 88 T N -1.745 112.667 114.554 -0.236 0.000 2.867 88 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 88 T C 1.571 175.979 174.700 -0.488 0.000 1.057 88 T CA 1.216 63.089 62.100 -0.378 0.000 1.136 88 T CB -0.460 68.189 68.868 -0.364 0.000 0.874 88 T HN 0.465 nan 8.240 nan 0.000 0.466 89 H N 1.324 120.207 119.070 -0.312 0.000 2.539 89 H HA 0.467 5.023 4.556 -0.000 0.000 0.269 89 H C 1.145 176.262 175.328 -0.353 0.000 0.980 89 H CA 0.756 56.613 56.048 -0.318 0.000 1.152 89 H CB 0.025 29.575 29.762 -0.353 0.000 1.407 89 H HN 0.693 nan 8.280 nan 0.000 0.564 90 K N 0.000 120.198 120.400 -0.337 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 90 K CA 0.000 56.091 56.287 -0.327 0.000 0.838 90 K CB 0.000 nan 32.500 nan 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543