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 3d8l_1_B DATA FIRST_RESID 1 DATA SEQUENCE GAKQLSTARK FKMITGKDLF QQQKAMDTEL KKEDGEITDL MEFVQYGLYL DATA SEQUENCE ALFQDNIVKA KSDFSDFRSS FEFDTDGKGL KELVELWQKE I 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 A N 1.333 124.152 122.820 -0.001 0.000 3.132 2 A HA 0.343 4.663 4.320 -0.000 0.000 0.288 2 A C 0.641 178.224 177.584 -0.002 0.000 1.959 2 A CA 0.692 52.728 52.037 -0.003 0.000 1.374 2 A CB -0.771 18.227 19.000 -0.004 0.000 0.918 2 A HN 0.303 nan 8.150 nan 0.000 0.594 3 K N 2.017 122.416 120.400 -0.002 0.000 2.294 3 K HA 0.229 4.549 4.320 -0.000 0.000 0.288 3 K C 0.137 176.735 176.600 -0.003 0.000 1.072 3 K CA 0.445 56.731 56.287 -0.001 0.000 0.960 3 K CB -0.010 32.490 32.500 -0.001 0.000 1.043 3 K HN 0.840 nan 8.250 nan 0.000 0.455 4 Q N 2.475 122.274 119.800 -0.001 0.000 2.626 4 Q HA 0.390 4.730 4.340 -0.000 0.000 0.300 4 Q C -1.019 174.980 176.000 -0.002 0.000 0.988 4 Q CA -1.033 54.767 55.803 -0.005 0.000 0.761 4 Q CB 1.507 30.240 28.738 -0.009 0.000 1.494 4 Q HN 0.433 nan 8.270 nan 0.000 0.439 5 L N 1.596 122.814 121.223 -0.009 0.000 2.380 5 L HA 0.293 4.633 4.340 -0.000 0.000 0.273 5 L C 0.439 177.310 176.870 0.001 0.000 1.138 5 L CA -0.305 54.532 54.840 -0.005 0.000 0.832 5 L CB 0.885 42.933 42.059 -0.019 0.000 1.124 5 L HN 0.700 nan 8.230 nan 0.000 0.454 6 S N -0.241 115.474 115.700 0.025 0.000 2.593 6 S HA 0.042 4.512 4.470 -0.000 0.000 0.269 6 S C 1.167 175.780 174.600 0.021 0.000 1.334 6 S CA -0.097 58.133 58.200 0.050 0.000 1.015 6 S CB 1.404 64.667 63.200 0.105 0.000 0.912 6 S HN 0.805 nan 8.310 nan 0.000 0.541 7 T N -0.829 113.743 114.554 0.030 0.000 2.951 7 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 7 T C 1.876 176.482 174.700 -0.155 0.000 1.073 7 T CA 0.927 62.989 62.100 -0.063 0.000 1.134 7 T CB -0.855 67.971 68.868 -0.070 0.000 0.884 7 T HN 0.870 nan 8.240 nan 0.000 0.479 8 A N 1.819 124.573 122.820 -0.109 0.000 1.933 8 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 8 A C 2.461 180.030 177.584 -0.026 0.000 1.175 8 A CA 1.691 53.614 52.037 -0.190 0.000 0.628 8 A CB -0.733 18.236 19.000 -0.050 0.000 0.814 8 A HN 0.442 nan 8.150 nan 0.000 0.444 9 R N 0.268 120.782 120.500 0.023 0.000 2.075 9 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 9 R C 1.864 178.156 176.300 -0.013 0.000 1.126 9 R CA 1.986 58.102 56.100 0.027 0.000 0.963 9 R CB -0.531 29.786 30.300 0.029 0.000 0.858 9 R HN 0.562 nan 8.270 nan 0.000 0.435 10 K N -1.052 119.322 120.400 -0.043 0.000 2.057 10 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 10 K C 1.917 178.441 176.600 -0.128 0.000 1.050 10 K CA 1.529 57.762 56.287 -0.090 0.000 0.935 10 K CB -0.381 32.054 32.500 -0.109 0.000 0.715 10 K HN 0.120 nan 8.250 nan 0.000 0.439 11 F N 2.220 122.009 119.950 -0.268 0.000 2.095 11 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 11 F C 2.177 177.812 175.800 -0.276 0.000 1.104 11 F CA 1.638 59.440 58.000 -0.331 0.000 1.232 11 F CB 0.025 38.788 39.000 -0.395 0.000 0.987 11 F HN -0.144 nan 8.300 nan 0.000 0.475 12 K N -0.135 120.263 120.400 -0.002 0.000 2.097 12 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 12 K C 2.137 178.650 176.600 -0.146 0.000 1.049 12 K CA 1.749 58.005 56.287 -0.052 0.000 0.933 12 K CB -0.194 32.333 32.500 0.045 0.000 0.717 12 K HN 0.349 nan 8.250 nan 0.000 0.442 13 M N 0.120 119.638 119.600 -0.137 0.000 2.159 13 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 13 M C 1.994 178.175 176.300 -0.198 0.000 1.063 13 M CA 1.490 56.712 55.300 -0.130 0.000 1.110 13 M CB -0.105 32.434 32.600 -0.102 0.000 1.374 13 M HN 0.141 nan 8.290 nan 0.000 0.411 14 I N -0.878 119.497 120.570 -0.325 0.000 2.339 14 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 14 I C 2.528 178.275 176.117 -0.618 0.000 1.096 14 I CA 1.607 62.643 61.300 -0.440 0.000 1.408 14 I CB -0.269 37.384 38.000 -0.579 0.000 1.092 14 I HN 0.387 nan 8.210 nan 0.000 0.423 15 T N -3.149 110.899 114.554 -0.843 0.000 3.023 15 T HA 0.294 4.644 4.350 -0.000 0.000 0.249 15 T C 1.622 176.158 174.700 -0.274 0.000 1.050 15 T CA 0.609 62.135 62.100 -0.955 0.000 1.088 15 T CB 0.763 68.792 68.868 -1.398 0.000 0.946 15 T HN 0.452 nan 8.240 nan 0.000 0.480 16 G N 1.206 109.879 108.800 -0.211 0.000 2.175 16 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 16 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 16 G C -0.060 174.858 174.900 0.030 0.000 0.982 16 G CA 0.217 45.292 45.100 -0.041 0.000 0.641 16 G HN 0.713 nan 8.290 nan 0.000 0.527 17 K N 0.284 120.718 120.400 0.056 0.000 2.267 17 K HA 0.428 4.748 4.320 -0.000 0.000 0.246 17 K C -1.181 175.589 176.600 0.283 0.000 0.954 17 K CA -0.899 55.487 56.287 0.164 0.000 0.824 17 K CB 1.511 34.137 32.500 0.210 0.000 1.167 17 K HN 0.086 nan 8.250 nan 0.000 0.431 18 D N 2.735 123.273 120.400 0.230 0.000 2.317 18 D HA 0.031 4.671 4.640 -0.000 0.000 0.252 18 D C 0.977 177.339 176.300 0.103 0.000 1.174 18 D CA 0.074 54.195 54.000 0.203 0.000 0.866 18 D CB 1.154 42.053 40.800 0.164 0.000 1.127 18 D HN 0.439 nan 8.370 nan 0.000 0.467 19 L N 3.873 124.980 121.223 -0.194 0.000 2.042 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 19 L C 1.919 178.494 176.870 -0.491 0.000 1.076 19 L CA 1.239 55.563 54.840 -0.861 0.000 0.749 19 L CB -0.140 41.036 42.059 -1.471 0.000 0.893 19 L HN 0.500 nan 8.230 nan 0.000 0.432 20 F N -0.292 119.624 119.950 -0.058 0.000 2.269 20 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 20 F C 2.583 178.411 175.800 0.046 0.000 1.082 20 F CA 1.022 59.067 58.000 0.075 0.000 1.360 20 F CB -0.180 38.881 39.000 0.102 0.000 1.041 20 F HN 0.158 nan 8.300 nan 0.000 0.512 21 Q N -0.491 119.417 119.800 0.179 0.000 2.378 21 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 21 Q C 2.112 178.153 176.000 0.068 0.000 0.954 21 Q CA 0.567 56.439 55.803 0.115 0.000 0.901 21 Q CB 0.048 28.845 28.738 0.097 0.000 0.981 21 Q HN 0.263 nan 8.270 nan 0.000 0.483 22 Q N 0.242 120.059 119.800 0.029 0.000 2.020 22 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 22 Q C 1.884 177.903 176.000 0.031 0.000 0.974 22 Q CA 1.440 57.254 55.803 0.018 0.000 0.829 22 Q CB -0.140 28.586 28.738 -0.020 0.000 0.894 22 Q HN 0.427 nan 8.270 nan 0.000 0.433 23 Q N 0.568 120.392 119.800 0.040 0.000 2.124 23 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 23 Q C 1.973 178.011 176.000 0.063 0.000 0.977 23 Q CA 1.540 57.382 55.803 0.065 0.000 0.850 23 Q CB -0.161 28.635 28.738 0.097 0.000 0.901 23 Q HN 0.243 nan 8.270 nan 0.000 0.429 24 K N 0.455 120.897 120.400 0.069 0.000 2.103 24 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 24 K C 1.955 178.580 176.600 0.041 0.000 1.048 24 K CA 1.241 57.562 56.287 0.056 0.000 0.930 24 K CB -0.186 32.351 32.500 0.061 0.000 0.716 24 K HN 0.226 nan 8.250 nan 0.000 0.444 25 A N 1.132 123.973 122.820 0.036 0.000 1.845 25 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 25 A C 2.170 179.767 177.584 0.023 0.000 1.195 25 A CA 1.850 53.900 52.037 0.021 0.000 0.616 25 A CB -0.590 18.415 19.000 0.009 0.000 0.832 25 A HN 0.363 nan 8.150 nan 0.000 0.443 26 M N -0.765 118.854 119.600 0.033 0.000 2.195 26 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 26 M C 1.647 177.967 176.300 0.034 0.000 1.066 26 M CA 2.104 57.426 55.300 0.038 0.000 1.089 26 M CB -0.672 31.959 32.600 0.052 0.000 1.377 26 M HN 0.470 nan 8.290 nan 0.000 0.411 27 D N -0.248 120.172 120.400 0.034 0.000 2.084 27 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 27 D C 1.956 178.270 176.300 0.023 0.000 0.985 27 D CA 2.126 56.144 54.000 0.030 0.000 0.826 27 D CB 0.007 40.827 40.800 0.032 0.000 0.978 27 D HN 0.418 nan 8.370 nan 0.000 0.456 28 T N -1.671 112.896 114.554 0.021 0.000 3.088 28 T HA 0.033 4.383 4.350 -0.000 0.000 0.259 28 T C 1.522 176.229 174.700 0.012 0.000 1.122 28 T CA 0.351 62.460 62.100 0.015 0.000 1.095 28 T CB 0.152 69.029 68.868 0.015 0.000 0.930 28 T HN -0.045 nan 8.240 nan 0.000 0.508 29 E N 0.922 121.129 120.200 0.012 0.000 2.216 29 E HA 0.155 4.505 4.350 -0.000 0.000 0.192 29 E C 1.946 178.553 176.600 0.011 0.000 0.988 29 E CA 0.356 56.761 56.400 0.009 0.000 0.834 29 E CB -0.147 29.558 29.700 0.008 0.000 0.772 29 E HN 0.498 nan 8.360 nan 0.000 0.479 30 L N 0.374 121.607 121.223 0.015 0.000 2.179 30 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 30 L C 0.299 177.177 176.870 0.013 0.000 1.096 30 L CA 0.871 55.720 54.840 0.016 0.000 0.779 30 L CB 0.200 42.271 42.059 0.020 0.000 0.922 30 L HN -0.185 nan 8.230 nan 0.000 0.443 31 K N 1.299 121.706 120.400 0.012 0.000 2.248 31 K HA 0.282 4.602 4.320 -0.000 0.000 0.281 31 K C -0.326 176.279 176.600 0.008 0.000 1.054 31 K CA -0.354 55.939 56.287 0.010 0.000 0.903 31 K CB 0.913 33.419 32.500 0.010 0.000 1.077 31 K HN -0.147 nan 8.250 nan 0.000 0.474 32 K N 1.021 121.424 120.400 0.006 0.000 2.544 32 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 32 K C -0.469 176.133 176.600 0.003 0.000 1.020 32 K CA -0.557 55.732 56.287 0.004 0.000 0.830 32 K CB 1.113 33.615 32.500 0.003 0.000 1.521 32 K HN 0.329 nan 8.250 nan 0.000 0.376 33 E N -0.348 119.853 120.200 0.001 0.000 3.555 33 E HA 0.239 4.589 4.350 -0.000 0.000 0.187 33 E C -0.693 175.906 176.600 -0.001 0.000 1.267 33 E CA 0.210 56.611 56.400 0.001 0.000 1.353 33 E CB 0.459 30.159 29.700 0.001 0.000 2.031 33 E HN 0.546 nan 8.360 nan 0.000 0.522 34 D N 1.332 121.731 120.400 -0.002 0.000 2.930 34 D HA 0.297 4.937 4.640 -0.000 0.000 0.304 34 D C -0.261 176.036 176.300 -0.006 0.000 1.298 34 D CA 0.037 54.035 54.000 -0.004 0.000 0.949 34 D CB 0.450 41.248 40.800 -0.004 0.000 1.013 34 D HN 0.268 nan 8.370 nan 0.000 0.510 35 G N 0.142 108.939 108.800 -0.005 0.000 2.653 35 G HA2 0.119 4.079 3.960 -0.000 0.000 0.265 35 G HA3 0.119 4.079 3.960 -0.000 0.000 0.265 35 G C 0.281 175.174 174.900 -0.012 0.000 1.237 35 G CA -0.170 44.926 45.100 -0.006 0.000 0.946 35 G HN 0.256 nan 8.290 nan 0.000 0.522 36 E N -0.320 119.872 120.200 -0.013 0.000 4.120 36 E HA 0.160 4.510 4.350 -0.000 0.000 0.202 36 E C 1.374 177.967 176.600 -0.011 0.000 1.067 36 E CA -0.369 56.017 56.400 -0.022 0.000 1.424 36 E CB 0.208 29.888 29.700 -0.033 0.000 1.164 36 E HN 0.433 nan 8.360 nan 0.000 0.439 37 I N -0.113 120.458 120.570 0.001 0.000 2.264 37 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 37 I C 1.672 177.806 176.117 0.029 0.000 1.111 37 I CA 1.524 62.835 61.300 0.018 0.000 1.382 37 I CB 0.176 38.189 38.000 0.023 0.000 1.060 37 I HN 0.233 nan 8.210 nan 0.000 0.418 38 T N 0.311 114.875 114.554 0.016 0.000 2.597 38 T HA -0.314 4.036 4.350 -0.000 0.000 0.267 38 T C 1.557 176.280 174.700 0.039 0.000 1.053 38 T CA 2.250 64.365 62.100 0.025 0.000 1.165 38 T CB -0.536 68.329 68.868 -0.006 0.000 0.863 38 T HN 0.548 nan 8.240 nan 0.000 0.427 39 D N 0.381 120.776 120.400 -0.007 0.000 2.178 39 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 39 D C 2.036 178.418 176.300 0.137 0.000 0.980 39 D CA 0.563 54.568 54.000 0.009 0.000 0.842 39 D CB -0.336 40.411 40.800 -0.088 0.000 0.948 39 D HN 0.267 nan 8.370 nan 0.000 0.472 40 L N -0.391 120.886 121.223 0.090 0.000 2.027 40 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 40 L C 2.365 179.351 176.870 0.194 0.000 1.074 40 L CA 0.865 55.770 54.840 0.108 0.000 0.745 40 L CB -0.213 41.868 42.059 0.037 0.000 0.898 40 L HN 0.200 nan 8.230 nan 0.000 0.433 41 M N -0.733 118.954 119.600 0.146 0.000 2.159 41 M HA -0.243 4.237 4.480 -0.000 0.000 0.263 41 M C 1.941 178.344 176.300 0.172 0.000 1.063 41 M CA 1.775 57.164 55.300 0.148 0.000 1.110 41 M CB -0.173 32.495 32.600 0.113 0.000 1.374 41 M HN 0.256 nan 8.290 nan 0.000 0.411 42 E N -0.694 119.610 120.200 0.174 0.000 2.158 42 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 42 E C 1.731 178.342 176.600 0.018 0.000 0.982 42 E CA 0.749 57.175 56.400 0.043 0.000 0.823 42 E CB -0.100 29.677 29.700 0.127 0.000 0.766 42 E HN 0.407 nan 8.360 nan 0.000 0.468 43 F N 1.430 121.494 119.950 0.190 0.000 2.046 43 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 43 F C 2.198 178.180 175.800 0.302 0.000 1.123 43 F CA 1.407 59.620 58.000 0.356 0.000 1.199 43 F CB -0.157 39.054 39.000 0.351 0.000 0.972 43 F HN -0.206 nan 8.300 nan 0.000 0.474 44 V N 0.295 120.542 119.914 0.555 0.000 2.358 44 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 44 V C 2.308 178.563 176.094 0.268 0.000 1.047 44 V CA 2.169 64.743 62.300 0.457 0.000 1.035 44 V CB -0.867 31.110 31.823 0.257 0.000 0.658 44 V HN 0.475 nan 8.190 nan 0.000 0.452 45 Q N -0.971 118.930 119.800 0.169 0.000 2.096 45 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 45 Q C 2.274 178.370 176.000 0.162 0.000 0.982 45 Q CA 2.328 58.215 55.803 0.140 0.000 0.850 45 Q CB -0.210 28.603 28.738 0.125 0.000 0.901 45 Q HN 0.717 nan 8.270 nan 0.000 0.422 46 Y N -0.144 120.028 120.300 -0.214 0.000 2.269 46 Y HA 0.145 4.695 4.550 0.000 0.000 0.294 46 Y C 2.040 177.959 175.900 0.032 0.000 1.120 46 Y CA 1.268 59.232 58.100 -0.226 0.000 1.159 46 Y CB -0.739 37.141 38.460 -0.968 0.000 1.024 46 Y HN 0.163 nan 8.280 nan 0.000 0.532 47 G N 0.952 109.725 108.800 -0.045 0.000 2.476 47 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 47 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 47 G C 1.822 176.684 174.900 -0.064 0.000 1.164 47 G CA 1.110 45.959 45.100 -0.417 0.000 0.768 47 G HN 0.462 nan 8.290 nan 0.000 0.560 48 L N -0.865 120.478 121.223 0.199 0.000 2.056 48 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 48 L C 2.621 179.551 176.870 0.100 0.000 1.078 48 L CA 1.566 56.473 54.840 0.111 0.000 0.749 48 L CB -0.320 41.754 42.059 0.025 0.000 0.901 48 L HN 0.406 nan 8.230 nan 0.000 0.433 49 Y N 0.547 120.903 120.300 0.094 0.000 2.181 49 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 49 Y C 2.255 178.251 175.900 0.159 0.000 1.146 49 Y CA 1.674 59.903 58.100 0.216 0.000 1.164 49 Y CB -0.385 38.224 38.460 0.249 0.000 0.982 49 Y HN 0.070 nan 8.280 nan 0.000 0.515 50 L N -0.138 120.956 121.223 -0.214 0.000 2.056 50 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 50 L C 2.758 179.449 176.870 -0.299 0.000 1.078 50 L CA 1.154 55.774 54.840 -0.367 0.000 0.749 50 L CB -0.929 40.904 42.059 -0.378 0.000 0.901 50 L HN 0.346 nan 8.230 nan 0.000 0.433 51 A N -0.437 122.244 122.820 -0.232 0.000 2.067 51 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 51 A C 2.179 179.612 177.584 -0.252 0.000 1.158 51 A CA 1.221 53.133 52.037 -0.208 0.000 0.661 51 A CB -0.379 18.534 19.000 -0.144 0.000 0.801 51 A HN 0.393 nan 8.150 nan 0.000 0.452 52 L N -3.235 117.794 121.223 -0.323 0.000 2.298 52 L HA 0.176 4.516 4.340 -0.000 0.000 0.209 52 L C 1.557 177.907 176.870 -0.868 0.000 1.084 52 L CA 0.701 55.182 54.840 -0.597 0.000 0.816 52 L CB 0.072 41.707 42.059 -0.706 0.000 0.967 52 L HN 0.435 nan 8.230 nan 0.000 0.460 53 F N -2.096 117.665 119.950 -0.314 0.000 2.834 53 F HA 0.198 4.725 4.527 0.000 0.000 0.332 53 F C 0.907 176.538 175.800 -0.281 0.000 1.056 53 F CA -0.521 57.292 58.000 -0.312 0.000 1.178 53 F CB 0.503 39.243 39.000 -0.432 0.000 1.037 53 F HN -0.148 nan 8.300 nan 0.000 0.580 54 Q N 1.600 121.294 119.800 -0.177 0.000 2.390 54 Q HA 0.182 4.522 4.340 -0.000 0.000 0.249 54 Q C 0.176 176.116 176.000 -0.100 0.000 0.996 54 Q CA 0.037 55.771 55.803 -0.115 0.000 0.899 54 Q CB 0.746 29.405 28.738 -0.132 0.000 1.216 54 Q HN 0.126 nan 8.270 nan 0.000 0.465 55 D N 2.399 122.762 120.400 -0.062 0.000 2.183 55 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 55 D C -0.036 176.232 176.300 -0.053 0.000 0.969 55 D CA 0.839 54.804 54.000 -0.058 0.000 0.842 55 D CB -0.034 40.745 40.800 -0.035 0.000 0.957 55 D HN 0.635 nan 8.370 nan 0.000 0.484 56 N N 1.284 119.958 118.700 -0.043 0.000 2.508 56 N HA -0.023 4.716 4.740 -0.000 0.000 0.253 56 N C 0.787 176.266 175.510 -0.051 0.000 1.145 56 N CA -0.428 52.600 53.050 -0.036 0.000 0.973 56 N CB 0.266 38.741 38.487 -0.019 0.000 1.305 56 N HN -0.168 nan 8.380 nan 0.000 0.506 57 I N 3.115 123.648 120.570 -0.061 0.000 2.286 57 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 57 I C 2.199 178.280 176.117 -0.061 0.000 1.115 57 I CA 0.900 62.153 61.300 -0.078 0.000 1.392 57 I CB -1.066 36.887 38.000 -0.079 0.000 1.065 57 I HN 0.394 nan 8.210 nan 0.000 0.418 58 V N 1.457 121.346 119.914 -0.041 0.000 2.324 58 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 58 V C 2.622 178.704 176.094 -0.019 0.000 1.060 58 V CA 2.274 64.558 62.300 -0.027 0.000 1.042 58 V CB -0.865 30.948 31.823 -0.017 0.000 0.650 58 V HN 0.369 nan 8.190 nan 0.000 0.450 59 K N 1.213 121.603 120.400 -0.016 0.000 2.076 59 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 59 K C 2.065 178.665 176.600 -0.001 0.000 1.051 59 K CA 1.606 57.894 56.287 0.001 0.000 0.949 59 K CB -0.745 31.759 32.500 0.006 0.000 0.726 59 K HN 0.303 nan 8.250 nan 0.000 0.443 60 A N 1.317 124.117 122.820 -0.034 0.000 1.948 60 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 60 A C 2.054 179.604 177.584 -0.058 0.000 1.177 60 A CA 1.928 53.924 52.037 -0.069 0.000 0.636 60 A CB -0.521 18.401 19.000 -0.129 0.000 0.815 60 A HN 0.386 nan 8.150 nan 0.000 0.449 61 K N -0.618 119.749 120.400 -0.055 0.000 1.985 61 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 61 K C 2.557 179.189 176.600 0.053 0.000 1.047 61 K CA 1.531 57.800 56.287 -0.030 0.000 0.932 61 K CB -0.358 32.120 32.500 -0.038 0.000 0.716 61 K HN 0.502 nan 8.250 nan 0.000 0.439 62 S N 1.356 117.080 115.700 0.039 0.000 2.374 62 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 62 S C 1.487 176.143 174.600 0.092 0.000 1.037 62 S CA 2.091 60.324 58.200 0.056 0.000 1.024 62 S CB -0.336 62.886 63.200 0.037 0.000 0.861 62 S HN 0.198 nan 8.310 nan 0.000 0.456 63 D N -0.164 120.298 120.400 0.103 0.000 2.144 63 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 63 D C 1.482 177.929 176.300 0.246 0.000 0.978 63 D CA 0.855 54.953 54.000 0.163 0.000 0.833 63 D CB -0.481 40.416 40.800 0.163 0.000 0.961 63 D HN 0.509 nan 8.370 nan 0.000 0.470 64 F N 1.100 121.062 119.950 0.019 0.000 2.084 64 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 64 F C 2.569 178.476 175.800 0.180 0.000 1.111 64 F CA 1.547 59.574 58.000 0.045 0.000 1.224 64 F CB -0.475 38.395 39.000 -0.216 0.000 0.991 64 F HN -0.118 nan 8.300 nan 0.000 0.471 65 S N 0.020 115.852 115.700 0.220 0.000 2.387 65 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 65 S C 1.856 176.458 174.600 0.003 0.000 1.035 65 S CA 1.991 60.250 58.200 0.099 0.000 1.014 65 S CB -0.710 62.547 63.200 0.095 0.000 0.836 65 S HN 0.487 nan 8.310 nan 0.000 0.466 66 D N 0.671 121.101 120.400 0.051 0.000 2.087 66 D HA -0.122 4.518 4.640 -0.000 0.000 0.192 66 D C 1.590 177.877 176.300 -0.023 0.000 0.993 66 D CA 1.575 55.589 54.000 0.022 0.000 0.828 66 D CB -0.830 40.017 40.800 0.079 0.000 0.968 66 D HN 0.599 nan 8.370 nan 0.000 0.448 67 F N 1.884 121.777 119.950 -0.095 0.000 2.192 67 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 67 F C 1.932 177.587 175.800 -0.243 0.000 1.079 67 F CA 1.238 59.151 58.000 -0.145 0.000 1.303 67 F CB 0.056 38.983 39.000 -0.122 0.000 1.024 67 F HN -0.207 nan 8.300 nan 0.000 0.494 68 R N 0.697 120.852 120.500 -0.575 0.000 2.152 68 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 68 R C 2.296 178.185 176.300 -0.684 0.000 1.117 68 R CA 1.251 56.981 56.100 -0.616 0.000 0.981 68 R CB -1.325 28.827 30.300 -0.247 0.000 0.870 68 R HN 0.380 nan 8.270 nan 0.000 0.451 69 S N 0.353 115.725 115.700 -0.545 0.000 2.355 69 S HA -0.062 4.408 4.470 -0.000 0.000 0.216 69 S C 1.976 176.127 174.600 -0.748 0.000 1.037 69 S CA 1.126 58.987 58.200 -0.566 0.000 0.955 69 S CB -0.155 62.870 63.200 -0.290 0.000 0.877 69 S HN 0.477 nan 8.310 nan 0.000 0.488 70 S N 1.180 116.594 115.700 -0.477 0.000 2.428 70 S HA 0.034 4.504 4.470 -0.000 0.000 0.230 70 S C 0.889 175.341 174.600 -0.247 0.000 1.014 70 S CA 0.613 58.635 58.200 -0.295 0.000 0.957 70 S CB -0.957 62.179 63.200 -0.105 0.000 0.784 70 S HN 0.523 nan 8.310 nan 0.000 0.499 71 F N 0.771 120.574 119.950 -0.244 0.000 2.973 71 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 71 F C 0.356 176.271 175.800 0.192 0.000 0.737 71 F CA 0.516 58.379 58.000 -0.228 0.000 1.151 71 F CB -2.044 36.874 39.000 -0.136 0.000 1.440 71 F HN 0.296 nan 8.300 nan 0.000 0.367 72 E N 0.627 121.025 120.200 0.330 0.000 2.242 72 E HA 0.652 5.002 4.350 -0.000 0.000 0.275 72 E C -0.107 176.707 176.600 0.356 0.000 1.002 72 E CA -0.490 56.070 56.400 0.266 0.000 0.841 72 E CB 1.346 31.097 29.700 0.086 0.000 1.109 72 E HN 0.206 nan 8.360 nan 0.000 0.394 73 F N -0.866 118.977 119.950 -0.178 0.000 2.817 73 F HA 0.531 5.058 4.527 0.000 0.000 0.317 73 F C -1.813 173.736 175.800 -0.419 0.000 1.168 73 F CA -1.176 56.471 58.000 -0.587 0.000 0.911 73 F CB 1.394 39.510 39.000 -1.473 0.000 1.337 73 F HN 0.283 nan 8.300 nan 0.000 0.464 74 D N -0.132 119.991 120.400 -0.462 0.000 2.857 74 D HA 0.429 5.069 4.640 -0.000 0.000 0.227 74 D C -1.077 175.031 176.300 -0.320 0.000 1.192 74 D CA -0.217 53.552 54.000 -0.386 0.000 0.857 74 D CB 2.684 43.358 40.800 -0.210 0.000 1.645 74 D HN 0.901 nan 8.370 nan 0.000 0.482 75 T N 0.131 114.412 114.554 -0.456 0.000 3.487 75 T HA 0.190 4.540 4.350 -0.000 0.000 0.287 75 T C 0.322 174.569 174.700 -0.756 0.000 1.004 75 T CA -0.399 61.127 62.100 -0.957 0.000 0.977 75 T CB 0.047 68.599 68.868 -0.527 0.000 1.180 75 T HN 0.437 nan 8.240 nan 0.000 0.490 76 D N 1.240 121.374 120.400 -0.443 0.000 2.911 76 D HA -0.169 4.471 4.640 -0.000 0.000 0.227 76 D C 1.241 177.428 176.300 -0.188 0.000 1.164 76 D CA 2.073 55.928 54.000 -0.242 0.000 0.782 76 D CB -1.541 39.154 40.800 -0.175 0.000 1.094 76 D HN 1.422 nan 8.370 nan 0.000 0.425 77 G N -0.229 108.458 108.800 -0.189 0.000 2.147 77 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 77 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 77 G C 0.076 174.924 174.900 -0.088 0.000 1.005 77 G CA 0.581 45.607 45.100 -0.123 0.000 0.713 77 G HN 0.541 nan 8.290 nan 0.000 0.515 78 K N 0.584 120.924 120.400 -0.099 0.000 2.293 78 K HA 0.559 4.879 4.320 -0.000 0.000 0.267 78 K C 0.865 177.486 176.600 0.035 0.000 1.010 78 K CA -0.147 56.132 56.287 -0.013 0.000 0.875 78 K CB 1.813 34.328 32.500 0.024 0.000 1.106 78 K HN 0.257 nan 8.250 nan 0.000 0.450 79 G N 1.891 110.725 108.800 0.056 0.000 2.562 79 G HA2 0.113 4.073 3.960 -0.000 0.000 0.275 79 G HA3 0.113 4.073 3.960 -0.000 0.000 0.275 79 G C 1.066 176.037 174.900 0.118 0.000 1.196 79 G CA -0.670 44.480 45.100 0.082 0.000 0.908 79 G HN 0.583 nan 8.290 nan 0.000 0.524 80 L N -0.135 121.164 121.223 0.126 0.000 1.991 80 L HA -0.239 4.101 4.340 -0.000 0.000 0.221 80 L C 3.030 179.972 176.870 0.120 0.000 1.079 80 L CA 2.487 57.405 54.840 0.129 0.000 0.778 80 L CB -0.310 41.818 42.059 0.116 0.000 0.893 80 L HN 0.820 nan 8.230 nan 0.000 0.437 81 K N -0.031 120.428 120.400 0.098 0.000 2.052 81 K HA -0.316 4.004 4.320 -0.000 0.000 0.215 81 K C 2.007 178.667 176.600 0.101 0.000 1.053 81 K CA 2.430 58.770 56.287 0.087 0.000 0.934 81 K CB -0.234 32.306 32.500 0.067 0.000 0.717 81 K HN 0.331 nan 8.250 nan 0.000 0.450 82 E N 0.214 120.476 120.200 0.104 0.000 2.051 82 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 82 E C 2.198 178.894 176.600 0.161 0.000 0.991 82 E CA 1.348 57.817 56.400 0.116 0.000 0.799 82 E CB -0.064 29.698 29.700 0.104 0.000 0.748 82 E HN 0.359 nan 8.360 nan 0.000 0.449 83 L N 0.270 121.608 121.223 0.192 0.000 2.046 83 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 83 L C 2.559 179.564 176.870 0.226 0.000 1.077 83 L CA 0.751 55.737 54.840 0.244 0.000 0.747 83 L CB -0.372 41.844 42.059 0.262 0.000 0.896 83 L HN 0.102 nan 8.230 nan 0.000 0.432 84 V N -0.138 119.898 119.914 0.203 0.000 2.343 84 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 84 V C 2.323 178.542 176.094 0.208 0.000 1.051 84 V CA 1.807 64.264 62.300 0.261 0.000 1.036 84 V CB -0.462 31.489 31.823 0.214 0.000 0.654 84 V HN 0.462 nan 8.190 nan 0.000 0.451 85 E N -0.278 120.001 120.200 0.132 0.000 2.204 85 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 85 E C 2.179 178.823 176.600 0.073 0.000 0.989 85 E CA 0.885 57.328 56.400 0.071 0.000 0.824 85 E CB -0.131 29.605 29.700 0.061 0.000 0.756 85 E HN 0.483 nan 8.360 nan 0.000 0.477 86 L N -0.181 121.120 121.223 0.130 0.000 2.027 86 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 86 L C 2.302 179.248 176.870 0.126 0.000 1.074 86 L CA 1.186 56.100 54.840 0.125 0.000 0.745 86 L CB -0.299 41.861 42.059 0.168 0.000 0.898 86 L HN 0.341 nan 8.230 nan 0.000 0.433 87 W N 0.523 121.805 121.300 -0.031 0.000 2.350 87 W HA -0.228 4.432 4.660 -0.000 0.000 0.289 87 W C 2.346 178.837 176.519 -0.047 0.000 1.215 87 W CA 1.122 58.426 57.345 -0.068 0.000 1.236 87 W CB -0.263 29.132 29.460 -0.108 0.000 1.130 87 W HN 0.154 nan 8.180 nan 0.000 0.541 88 Q N 0.618 120.239 119.800 -0.299 0.000 2.437 88 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 88 Q C 1.801 177.648 176.000 -0.255 0.000 0.972 88 Q CA 1.318 56.859 55.803 -0.438 0.000 0.903 88 Q CB -0.437 28.140 28.738 -0.268 0.000 0.967 88 Q HN 0.489 nan 8.270 nan 0.000 0.486 89 K N 0.513 120.830 120.400 -0.138 0.000 2.365 89 K HA -0.092 4.228 4.320 -0.000 0.000 0.199 89 K C 1.251 177.802 176.600 -0.082 0.000 1.045 89 K CA 0.699 56.938 56.287 -0.080 0.000 0.962 89 K CB 0.168 32.650 32.500 -0.030 0.000 0.759 89 K HN 0.319 nan 8.250 nan 0.000 0.469 90 E N 0.238 120.372 120.200 -0.110 0.000 2.489 90 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 90 E C 0.067 176.613 176.600 -0.091 0.000 1.057 90 E CA 0.059 56.420 56.400 -0.066 0.000 0.866 90 E CB 0.246 29.949 29.700 0.004 0.000 0.916 90 E HN 0.075 nan 8.360 nan 0.000 0.500 91 I N 0.000 120.471 120.570 -0.165 0.000 2.984 91 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 91 I CA 0.000 61.212 61.300 -0.147 0.000 1.566 91 I CB 0.000 37.838 38.000 -0.270 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494