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 2dqr_1_B DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LKVLQSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKK EGXXXQEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRCKKLIEKA LSDNF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.599 174.600 -0.001 0.000 1.055 8 S CA 0.000 58.209 58.200 0.015 0.000 1.107 8 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 9 T N -0.245 114.312 114.554 0.005 0.000 2.663 9 T HA 0.631 4.981 4.350 -0.000 0.000 0.302 9 T C -0.760 173.953 174.700 0.022 0.000 1.523 9 T CA 0.530 62.628 62.100 -0.004 0.000 1.011 9 T CB 0.777 69.630 68.868 -0.025 0.000 1.841 9 T HN 1.983 nan 8.240 nan 0.000 0.462 10 G N 1.050 109.868 108.800 0.031 0.000 2.781 10 G HA2 0.441 4.401 3.960 -0.000 0.000 0.468 10 G HA3 0.441 4.401 3.960 -0.000 0.000 0.468 10 G C -0.150 174.855 174.900 0.176 0.000 1.186 10 G CA 0.135 45.280 45.100 0.075 0.000 1.220 10 G HN 1.975 nan 8.290 nan 0.000 0.564 11 F N 0.529 120.471 119.950 -0.013 0.000 2.524 11 F HA -0.255 4.272 4.527 -0.000 0.000 0.760 11 F C -0.081 175.707 175.800 -0.020 0.000 0.485 11 F CA 1.793 59.783 58.000 -0.016 0.000 0.757 11 F CB -1.095 37.894 39.000 -0.019 0.000 1.604 11 F HN 0.718 nan 8.300 nan 0.000 0.280 12 L N 1.154 122.031 121.223 -0.577 0.000 2.322 12 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 12 L C 0.161 176.910 176.870 -0.202 0.000 1.012 12 L CA -0.940 53.573 54.840 -0.545 0.000 0.815 12 L CB 1.544 43.136 42.059 -0.779 0.000 1.295 12 L HN 0.432 nan 8.230 nan 0.000 0.438 13 V N 2.398 122.216 119.914 -0.159 0.000 2.872 13 V HA -0.127 3.993 4.120 -0.000 0.000 0.302 13 V C 0.339 176.405 176.094 -0.046 0.000 1.166 13 V CA 0.216 62.477 62.300 -0.064 0.000 1.298 13 V CB 0.283 32.103 31.823 -0.004 0.000 0.894 13 V HN 0.637 nan 8.190 nan 0.000 0.509 14 K N 5.501 125.903 120.400 0.004 0.000 2.368 14 K HA 0.070 4.390 4.320 -0.000 0.000 0.282 14 K C 1.088 177.703 176.600 0.026 0.000 1.035 14 K CA 0.242 56.540 56.287 0.017 0.000 0.973 14 K CB 0.571 33.102 32.500 0.051 0.000 0.957 14 K HN 0.821 nan 8.250 nan 0.000 0.474 15 Q N 3.564 123.341 119.800 -0.038 0.000 2.112 15 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 15 Q C 1.910 177.971 176.000 0.102 0.000 0.987 15 Q CA 1.720 57.481 55.803 -0.069 0.000 0.858 15 Q CB 0.103 28.790 28.738 -0.085 0.000 0.905 15 Q HN 0.522 nan 8.270 nan 0.000 0.420 16 R N -0.471 120.089 120.500 0.099 0.000 2.081 16 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 16 R C 2.249 178.655 176.300 0.176 0.000 1.131 16 R CA 1.213 57.386 56.100 0.122 0.000 0.960 16 R CB -0.316 30.037 30.300 0.088 0.000 0.856 16 R HN 0.387 nan 8.270 nan 0.000 0.436 17 A N 0.556 123.494 122.820 0.197 0.000 1.865 17 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 17 A C 1.986 179.753 177.584 0.305 0.000 1.191 17 A CA 1.501 53.704 52.037 0.276 0.000 0.623 17 A CB -0.949 18.160 19.000 0.181 0.000 0.826 17 A HN 0.493 nan 8.150 nan 0.000 0.444 18 F N 0.644 120.652 119.950 0.095 0.000 2.063 18 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 18 F C 2.048 177.974 175.800 0.211 0.000 1.109 18 F CA 2.203 60.270 58.000 0.110 0.000 1.212 18 F CB -0.301 38.684 39.000 -0.024 0.000 0.973 18 F HN 0.182 nan 8.300 nan 0.000 0.480 19 L N 0.239 121.733 121.223 0.451 0.000 1.989 19 L HA -0.305 4.035 4.340 -0.000 0.000 0.211 19 L C 2.520 179.515 176.870 0.208 0.000 1.071 19 L CA 1.981 57.006 54.840 0.309 0.000 0.749 19 L CB -0.881 41.295 42.059 0.196 0.000 0.890 19 L HN 0.126 nan 8.230 nan 0.000 0.431 20 K N -0.157 120.334 120.400 0.152 0.000 2.113 20 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 20 K C 2.047 178.713 176.600 0.109 0.000 1.047 20 K CA 1.473 57.795 56.287 0.058 0.000 0.928 20 K CB -0.491 31.976 32.500 -0.055 0.000 0.716 20 K HN 0.153 nan 8.250 nan 0.000 0.446 21 L N 0.344 121.690 121.223 0.205 0.000 2.017 21 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 21 L C 2.111 178.993 176.870 0.020 0.000 1.073 21 L CA 1.637 56.557 54.840 0.133 0.000 0.745 21 L CB -0.554 41.510 42.059 0.009 0.000 0.894 21 L HN 0.075 nan 8.230 nan 0.000 0.432 22 Y N -0.478 119.806 120.300 -0.027 0.000 2.114 22 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 22 Y C 2.569 178.471 175.900 0.004 0.000 1.165 22 Y CA 2.345 60.449 58.100 0.006 0.000 1.148 22 Y CB -0.449 38.063 38.460 0.088 0.000 0.972 22 Y HN 0.187 nan 8.280 nan 0.000 0.504 23 M N -0.924 118.762 119.600 0.143 0.000 2.108 23 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 23 M C 2.105 178.391 176.300 -0.023 0.000 1.066 23 M CA 1.814 57.123 55.300 0.015 0.000 1.107 23 M CB -0.709 31.855 32.600 -0.060 0.000 1.356 23 M HN 0.283 nan 8.290 nan 0.000 0.406 24 I N -0.195 120.392 120.570 0.028 0.000 2.252 24 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 24 I C 2.361 178.568 176.117 0.150 0.000 1.102 24 I CA 1.342 62.715 61.300 0.121 0.000 1.385 24 I CB -0.486 37.636 38.000 0.202 0.000 1.064 24 I HN 0.298 nan 8.210 nan 0.000 0.414 25 T N 0.451 115.049 114.554 0.073 0.000 2.777 25 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 25 T C 1.922 176.639 174.700 0.027 0.000 1.040 25 T CA 1.333 63.463 62.100 0.049 0.000 1.141 25 T CB -0.186 68.643 68.868 -0.065 0.000 0.868 25 T HN 0.241 nan 8.240 nan 0.000 0.444 26 M N 0.951 120.553 119.600 0.005 0.000 2.159 26 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 26 M C 2.530 178.775 176.300 -0.091 0.000 1.063 26 M CA 1.384 56.673 55.300 -0.017 0.000 1.110 26 M CB -0.658 31.943 32.600 0.002 0.000 1.374 26 M HN 0.227 nan 8.290 nan 0.000 0.411 27 T N -0.214 114.234 114.554 -0.176 0.000 2.746 27 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 27 T C 1.550 176.062 174.700 -0.313 0.000 1.039 27 T CA 1.292 63.146 62.100 -0.411 0.000 1.142 27 T CB -0.299 68.065 68.868 -0.840 0.000 0.866 27 T HN 0.456 nan 8.240 nan 0.000 0.444 28 E N 0.839 121.051 120.200 0.020 0.000 2.171 28 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 28 E C 2.020 178.661 176.600 0.069 0.000 0.997 28 E CA 0.984 57.532 56.400 0.246 0.000 0.810 28 E CB -0.063 29.814 29.700 0.295 0.000 0.738 28 E HN 0.512 nan 8.360 nan 0.000 0.467 29 Q N -0.149 119.657 119.800 0.009 0.000 2.365 29 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 29 Q C -0.703 175.276 176.000 -0.034 0.000 0.929 29 Q CA 0.047 55.848 55.803 -0.004 0.000 0.948 29 Q CB 0.516 29.257 28.738 0.004 0.000 1.043 29 Q HN 0.153 nan 8.270 nan 0.000 0.505 30 E N 0.229 120.378 120.200 -0.085 0.000 2.340 30 E HA -0.243 4.107 4.350 -0.000 0.000 0.240 30 E C -0.236 176.269 176.600 -0.157 0.000 1.154 30 E CA 0.670 56.996 56.400 -0.123 0.000 0.717 30 E CB -0.976 28.685 29.700 -0.065 0.000 1.250 30 E HN 0.501 nan 8.360 nan 0.000 0.386 31 R N -0.316 120.063 120.500 -0.201 0.000 2.517 31 R HA 0.240 4.580 4.340 -0.000 0.000 0.434 31 R C -0.286 175.875 176.300 -0.231 0.000 0.884 31 R CA -0.619 55.361 56.100 -0.200 0.000 1.090 31 R CB 0.176 30.501 30.300 0.043 0.000 1.601 31 R HN 0.072 nan 8.270 nan 0.000 0.579 32 L N 2.811 123.855 121.223 -0.299 0.000 2.334 32 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 32 L C -0.892 175.854 176.870 -0.206 0.000 1.108 32 L CA -0.422 54.330 54.840 -0.148 0.000 0.875 32 L CB 0.161 42.175 42.059 -0.077 0.000 1.246 32 L HN 0.233 nan 8.230 nan 0.000 0.439 33 Y N 1.538 121.890 120.300 0.087 0.000 2.320 33 Y HA 0.212 4.762 4.550 -0.000 0.000 0.324 33 Y C 1.416 177.410 175.900 0.156 0.000 1.190 33 Y CA 0.013 58.162 58.100 0.081 0.000 1.215 33 Y CB 1.888 40.370 38.460 0.037 0.000 1.221 33 Y HN 0.621 nan 8.280 nan 0.000 0.486 34 G N 1.895 110.884 108.800 0.316 0.000 2.421 34 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 34 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 34 G C 1.204 176.264 174.900 0.267 0.000 1.171 34 G CA 1.171 46.463 45.100 0.319 0.000 0.775 34 G HN 0.587 nan 8.290 nan 0.000 0.543 35 L N 1.136 122.483 121.223 0.206 0.000 2.007 35 L HA 0.077 4.416 4.340 -0.000 0.000 0.205 35 L C 2.843 179.794 176.870 0.134 0.000 1.073 35 L CA 1.955 56.880 54.840 0.140 0.000 0.744 35 L CB -0.694 41.411 42.059 0.078 0.000 0.898 35 L HN 0.235 nan 8.230 nan 0.000 0.435 36 K N 0.036 120.505 120.400 0.116 0.000 2.001 36 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 36 K C 1.923 178.583 176.600 0.100 0.000 1.048 36 K CA 1.056 57.394 56.287 0.086 0.000 0.932 36 K CB -0.881 31.650 32.500 0.052 0.000 0.715 36 K HN -0.016 nan 8.250 nan 0.000 0.437 37 L N 0.982 122.271 121.223 0.109 0.000 2.974 37 L HA -0.339 4.001 4.340 -0.000 0.000 0.209 37 L C 2.060 178.917 176.870 -0.021 0.000 3.092 37 L CA 2.394 57.261 54.840 0.045 0.000 0.654 37 L CB -1.467 40.610 42.059 0.031 0.000 2.281 37 L HN 0.443 nan 8.230 nan 0.000 0.388 38 L N -0.735 120.497 121.223 0.014 0.000 2.005 38 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 38 L C 2.488 179.361 176.870 0.004 0.000 1.072 38 L CA 2.090 56.922 54.840 -0.012 0.000 0.744 38 L CB -0.708 41.420 42.059 0.116 0.000 0.895 38 L HN 0.306 nan 8.230 nan 0.000 0.433 39 K N -0.368 120.052 120.400 0.034 0.000 2.059 39 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 39 K C 2.068 178.663 176.600 -0.009 0.000 1.050 39 K CA 1.857 58.153 56.287 0.015 0.000 0.927 39 K CB -1.241 31.273 32.500 0.023 0.000 0.714 39 K HN 0.338 nan 8.250 nan 0.000 0.447 40 V N 1.986 121.897 119.914 -0.004 0.000 2.252 40 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 40 V C 2.571 178.631 176.094 -0.057 0.000 1.056 40 V CA 1.763 64.051 62.300 -0.020 0.000 1.022 40 V CB -0.573 31.254 31.823 0.007 0.000 0.641 40 V HN 0.180 nan 8.190 nan 0.000 0.445 41 L N -0.806 120.389 121.223 -0.047 0.000 2.027 41 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 41 L C 2.709 179.564 176.870 -0.025 0.000 1.074 41 L CA 1.603 56.422 54.840 -0.034 0.000 0.745 41 L CB -0.618 41.453 42.059 0.020 0.000 0.898 41 L HN 0.310 nan 8.230 nan 0.000 0.433 42 Q N -0.857 118.921 119.800 -0.037 0.000 2.197 42 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 42 Q C 2.426 178.396 176.000 -0.051 0.000 0.984 42 Q CA 1.830 57.603 55.803 -0.050 0.000 0.869 42 Q CB -0.201 28.504 28.738 -0.054 0.000 0.906 42 Q HN 0.455 nan 8.270 nan 0.000 0.426 43 S N 0.197 115.854 115.700 -0.073 0.000 2.406 43 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 43 S C 1.759 176.264 174.600 -0.159 0.000 1.020 43 S CA 0.717 58.865 58.200 -0.086 0.000 0.965 43 S CB 0.003 63.163 63.200 -0.066 0.000 0.798 43 S HN 0.254 nan 8.310 nan 0.000 0.488 44 E N 0.204 120.214 120.200 -0.317 0.000 2.110 44 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 44 E C 1.218 177.475 176.600 -0.572 0.000 0.988 44 E CA 1.177 57.219 56.400 -0.596 0.000 0.804 44 E CB -0.213 28.804 29.700 -1.138 0.000 0.745 44 E HN 0.779 nan 8.360 nan 0.000 0.458 45 F N 0.187 120.112 119.950 -0.041 0.000 2.724 45 F HA 0.154 4.681 4.527 -0.000 0.000 0.306 45 F C 1.158 176.961 175.800 0.005 0.000 1.100 45 F CA -0.528 57.480 58.000 0.013 0.000 1.255 45 F CB 0.334 39.356 39.000 0.037 0.000 1.072 45 F HN -0.297 nan 8.300 nan 0.000 0.589 46 K N 2.702 123.158 120.400 0.092 0.000 2.524 46 K HA -0.146 4.174 4.320 -0.000 0.000 0.279 46 K C 0.927 177.562 176.600 0.058 0.000 0.993 46 K CA 1.080 57.398 56.287 0.052 0.000 1.030 46 K CB 0.330 32.835 32.500 0.009 0.000 0.891 46 K HN 0.524 nan 8.250 nan 0.000 0.488 47 E N 2.553 122.789 120.200 0.060 0.000 4.289 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.375 47 E C -0.391 176.259 176.600 0.082 0.000 0.624 47 E CA 1.322 57.755 56.400 0.055 0.000 1.443 47 E CB -1.282 28.440 29.700 0.038 0.000 1.807 47 E HN 0.694 nan 8.360 nan 0.000 0.378 48 I N -0.951 119.694 120.570 0.124 0.000 4.219 48 I HA 0.369 4.539 4.170 -0.000 0.000 0.329 48 I C 1.188 177.392 176.117 0.145 0.000 1.427 48 I CA 0.118 61.503 61.300 0.142 0.000 1.151 48 I CB 1.352 39.475 38.000 0.204 0.000 1.369 48 I HN 0.188 nan 8.210 nan 0.000 0.521 49 G N 1.981 110.859 108.800 0.130 0.000 2.160 49 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 49 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 49 G C -0.134 174.873 174.900 0.178 0.000 1.008 49 G CA 0.112 45.279 45.100 0.112 0.000 0.724 49 G HN 0.337 nan 8.290 nan 0.000 0.514 50 F N 0.912 120.869 119.950 0.012 0.000 2.449 50 F HA 0.708 5.235 4.527 -0.000 0.000 0.342 50 F C -0.204 175.609 175.800 0.020 0.000 1.127 50 F CA -2.158 55.813 58.000 -0.047 0.000 0.975 50 F CB 1.590 40.482 39.000 -0.179 0.000 1.146 50 F HN 0.031 nan 8.300 nan 0.000 0.444 51 K N 8.367 128.528 120.400 -0.398 0.000 2.604 51 K HA 0.501 4.820 4.320 -0.000 0.000 0.247 51 K C -3.012 173.255 176.600 -0.555 0.000 0.956 51 K CA -1.826 54.220 56.287 -0.402 0.000 0.896 51 K CB 1.460 33.878 32.500 -0.137 0.000 1.131 51 K HN 0.337 nan 8.250 nan 0.000 0.440 52 P HA 0.144 nan 4.420 nan 0.000 0.278 52 P C -1.210 175.986 177.300 -0.174 0.000 1.238 52 P CA -0.479 62.334 63.100 -0.477 0.000 0.794 52 P CB 0.631 32.059 31.700 -0.454 0.000 0.955 53 N N -0.421 118.244 118.700 -0.059 0.000 2.477 53 N HA 0.086 4.826 4.740 -0.000 0.000 0.284 53 N C 1.187 176.748 175.510 0.085 0.000 1.182 53 N CA -0.444 52.623 53.050 0.029 0.000 0.949 53 N CB 0.074 38.596 38.487 0.057 0.000 1.204 53 N HN 0.403 nan 8.380 nan 0.000 0.526 54 H N 0.572 119.685 119.070 0.073 0.000 2.292 54 H HA -0.185 4.371 4.556 -0.000 0.000 0.292 54 H C 0.580 176.036 175.328 0.213 0.000 1.100 54 H CA 2.937 59.096 56.048 0.184 0.000 1.238 54 H CB -0.279 29.590 29.762 0.178 0.000 1.355 54 H HN 0.725 nan 8.280 nan 0.000 0.484 55 T N 1.332 116.047 114.554 0.269 0.000 2.684 55 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 55 T C 1.890 176.651 174.700 0.101 0.000 1.036 55 T CA 1.420 63.641 62.100 0.201 0.000 1.148 55 T CB -0.079 68.888 68.868 0.164 0.000 0.863 55 T HN 0.345 nan 8.240 nan 0.000 0.436 56 E N 0.777 121.015 120.200 0.063 0.000 2.023 56 E HA -0.075 4.274 4.350 -0.000 0.000 0.196 56 E C 2.554 179.133 176.600 -0.036 0.000 1.003 56 E CA 0.766 57.185 56.400 0.031 0.000 0.809 56 E CB -0.902 28.824 29.700 0.044 0.000 0.755 56 E HN 0.303 nan 8.360 nan 0.000 0.449 57 V N 0.421 120.257 119.914 -0.131 0.000 2.343 57 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 57 V C 2.119 177.915 176.094 -0.497 0.000 1.051 57 V CA 1.717 63.822 62.300 -0.325 0.000 1.036 57 V CB -0.615 30.935 31.823 -0.456 0.000 0.654 57 V HN 0.265 nan 8.190 nan 0.000 0.451 58 Y N -0.177 119.990 120.300 -0.221 0.000 2.337 58 Y HA -0.084 4.466 4.550 -0.000 0.000 0.293 58 Y C 2.654 178.490 175.900 -0.107 0.000 1.123 58 Y CA 1.448 59.395 58.100 -0.256 0.000 1.201 58 Y CB -0.188 38.096 38.460 -0.293 0.000 1.011 58 Y HN 0.095 nan 8.280 nan 0.000 0.545 59 R N 0.313 120.878 120.500 0.109 0.000 2.081 59 R HA -0.140 4.199 4.340 -0.000 0.000 0.235 59 R C 2.127 178.449 176.300 0.037 0.000 1.131 59 R CA 1.915 58.084 56.100 0.115 0.000 0.960 59 R CB -0.408 29.950 30.300 0.096 0.000 0.856 59 R HN 0.107 nan 8.270 nan 0.000 0.436 60 S N 0.810 116.491 115.700 -0.032 0.000 2.343 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.219 60 S C 1.732 176.251 174.600 -0.136 0.000 1.033 60 S CA 1.281 59.443 58.200 -0.063 0.000 1.014 60 S CB -0.541 62.622 63.200 -0.063 0.000 0.915 60 S HN 0.310 nan 8.310 nan 0.000 0.435 61 L N 1.567 122.638 121.223 -0.253 0.000 2.043 61 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 61 L C 2.014 178.715 176.870 -0.282 0.000 1.075 61 L CA 1.980 56.599 54.840 -0.369 0.000 0.752 61 L CB -0.729 40.994 42.059 -0.560 0.000 0.891 61 L HN 0.385 nan 8.230 nan 0.000 0.432 62 H N -1.265 117.775 119.070 -0.050 0.000 2.428 62 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 62 H C 2.105 177.422 175.328 -0.019 0.000 1.062 62 H CA 1.193 57.234 56.048 -0.012 0.000 1.350 62 H CB 0.165 29.947 29.762 0.033 0.000 1.403 62 H HN 0.473 nan 8.280 nan 0.000 0.533 63 E N 0.666 120.909 120.200 0.072 0.000 2.077 63 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 63 E C 1.956 178.549 176.600 -0.011 0.000 0.989 63 E CA 0.848 57.266 56.400 0.030 0.000 0.800 63 E CB -0.015 29.691 29.700 0.010 0.000 0.746 63 E HN 0.445 nan 8.360 nan 0.000 0.452 64 L N 0.483 121.669 121.223 -0.062 0.000 2.131 64 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 64 L C 2.281 179.134 176.870 -0.029 0.000 1.092 64 L CA 0.666 55.454 54.840 -0.087 0.000 0.759 64 L CB -0.209 41.765 42.059 -0.142 0.000 0.903 64 L HN 0.169 nan 8.230 nan 0.000 0.435 65 L N -0.894 120.330 121.223 0.002 0.000 2.049 65 L HA -0.152 4.187 4.340 -0.000 0.000 0.203 65 L C 2.270 179.176 176.870 0.061 0.000 1.074 65 L CA 1.042 55.916 54.840 0.057 0.000 0.749 65 L CB -0.536 41.592 42.059 0.116 0.000 0.907 65 L HN 0.164 nan 8.230 nan 0.000 0.439 66 D N 0.280 120.718 120.400 0.064 0.000 2.106 66 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 66 D C 1.696 178.017 176.300 0.035 0.000 0.997 66 D CA 1.567 55.597 54.000 0.049 0.000 0.834 66 D CB -0.392 40.436 40.800 0.048 0.000 0.956 66 D HN 0.311 nan 8.370 nan 0.000 0.448 67 D N -0.591 119.824 120.400 0.024 0.000 2.263 67 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 67 D C 1.589 177.903 176.300 0.023 0.000 0.971 67 D CA 1.428 55.439 54.000 0.017 0.000 0.867 67 D CB -0.018 40.782 40.800 -0.000 0.000 0.929 67 D HN 0.395 nan 8.370 nan 0.000 0.492 68 G N 0.044 108.863 108.800 0.031 0.000 2.134 68 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.209 68 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.209 68 G C 0.944 175.880 174.900 0.060 0.000 0.993 68 G CA 0.229 45.356 45.100 0.046 0.000 0.669 68 G HN 0.275 nan 8.290 nan 0.000 0.519 69 I N 0.114 120.715 120.570 0.051 0.000 2.353 69 I HA 0.210 4.380 4.170 -0.000 0.000 0.248 69 I C 1.499 177.710 176.117 0.156 0.000 1.119 69 I CA 1.267 62.624 61.300 0.095 0.000 1.417 69 I CB -0.063 37.962 38.000 0.042 0.000 1.078 69 I HN 0.273 nan 8.210 nan 0.000 0.421 70 L N 1.272 122.550 121.223 0.092 0.000 2.334 70 L HA 0.410 4.750 4.340 -0.000 0.000 0.276 70 L C -0.182 176.760 176.870 0.121 0.000 1.014 70 L CA -0.837 54.063 54.840 0.099 0.000 0.815 70 L CB 1.463 43.545 42.059 0.039 0.000 1.268 70 L HN 0.057 nan 8.230 nan 0.000 0.428 71 K N 2.228 122.703 120.400 0.124 0.000 2.156 71 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 71 K C -0.875 175.790 176.600 0.108 0.000 0.950 71 K CA -0.838 55.514 56.287 0.108 0.000 0.849 71 K CB 2.407 34.949 32.500 0.069 0.000 1.100 71 K HN 0.596 nan 8.250 nan 0.000 0.434 72 Q N 2.260 122.099 119.800 0.066 0.000 2.260 72 Q HA 0.359 4.699 4.340 -0.000 0.000 0.242 72 Q C -1.235 174.680 176.000 -0.141 0.000 0.932 72 Q CA -0.643 55.079 55.803 -0.135 0.000 0.891 72 Q CB 1.032 29.698 28.738 -0.120 0.000 1.222 72 Q HN 0.690 nan 8.270 nan 0.000 0.453 73 I N 1.400 121.833 120.570 -0.227 0.000 3.174 73 I HA 0.471 4.641 4.170 -0.000 0.000 0.313 73 I C -1.266 174.772 176.117 -0.133 0.000 1.155 73 I CA -0.736 60.481 61.300 -0.139 0.000 0.977 73 I CB 2.368 40.298 38.000 -0.116 0.000 1.248 73 I HN 0.617 nan 8.210 nan 0.000 0.453 74 K N 2.311 122.665 120.400 -0.076 0.000 2.318 74 K HA 0.748 5.068 4.320 -0.000 0.000 0.249 74 K C -0.382 176.202 176.600 -0.027 0.000 0.942 74 K CA -0.443 55.815 56.287 -0.049 0.000 0.808 74 K CB 2.253 34.733 32.500 -0.033 0.000 1.189 74 K HN 0.462 nan 8.250 nan 0.000 0.428 75 V N -1.795 118.117 119.914 -0.003 0.000 5.044 75 V HA 0.382 4.502 4.120 -0.000 0.000 0.132 75 V C -0.522 175.584 176.094 0.020 0.000 1.180 75 V CA -0.431 61.877 62.300 0.014 0.000 1.156 75 V CB -0.754 31.089 31.823 0.034 0.000 1.523 75 V HN 0.704 nan 8.190 nan 0.000 0.618 76 K N 0.401 120.822 120.400 0.034 0.000 6.984 76 K HA -0.058 4.262 4.320 -0.000 0.000 0.664 76 K C -1.013 175.591 176.600 0.007 0.000 2.558 76 K CA 0.745 57.041 56.287 0.014 0.000 1.934 76 K CB -0.493 32.008 32.500 0.001 0.000 2.338 76 K HN 0.778 nan 8.250 nan 0.000 0.216 77 K N 2.647 123.041 120.400 -0.009 0.000 2.350 77 K HA 0.522 4.842 4.320 -0.000 0.000 0.241 77 K C -0.806 175.779 176.600 -0.024 0.000 0.994 77 K CA -0.849 55.430 56.287 -0.014 0.000 0.839 77 K CB 1.193 33.685 32.500 -0.013 0.000 1.244 77 K HN 0.569 nan 8.250 nan 0.000 0.443 78 E N 0.373 120.562 120.200 -0.019 0.000 2.598 78 E HA 0.282 4.632 4.350 -0.000 0.000 0.273 78 E C 0.461 177.049 176.600 -0.021 0.000 1.029 78 E CA 2.076 58.466 56.400 -0.017 0.000 0.985 78 E CB -0.090 29.602 29.700 -0.014 0.000 0.988 78 E HN 0.749 nan 8.360 nan 0.000 0.460 84 E N -0.298 119.901 120.200 -0.003 0.000 2.684 84 E HA 0.234 4.584 4.350 -0.000 0.000 0.204 84 E C -0.537 176.067 176.600 0.006 0.000 0.900 84 E CA 0.354 56.754 56.400 -0.000 0.000 1.481 84 E CB 1.539 31.237 29.700 -0.003 0.000 1.468 84 E HN 0.343 nan 8.360 nan 0.000 0.778 85 V N 1.594 121.512 119.914 0.008 0.000 3.656 85 V HA -0.225 3.894 4.120 -0.000 0.000 0.521 85 V C -0.362 175.750 176.094 0.030 0.000 0.682 85 V CA 0.295 62.610 62.300 0.026 0.000 2.078 85 V CB -0.553 31.287 31.823 0.029 0.000 2.490 85 V HN 0.083 nan 8.190 nan 0.000 0.514 86 V N 5.869 125.799 119.914 0.026 0.000 2.407 86 V HA 0.638 4.758 4.120 -0.000 0.000 0.278 86 V C -0.033 176.004 176.094 -0.095 0.000 1.037 86 V CA -0.267 61.985 62.300 -0.080 0.000 0.900 86 V CB 1.430 33.172 31.823 -0.134 0.000 0.983 86 V HN 0.724 nan 8.190 nan 0.000 0.459 87 L N 5.880 126.959 121.223 -0.240 0.000 2.365 87 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 87 L C -0.958 175.626 176.870 -0.478 0.000 1.000 87 L CA -0.344 54.285 54.840 -0.351 0.000 0.819 87 L CB 1.641 43.516 42.059 -0.306 0.000 1.284 87 L HN 0.534 nan 8.230 nan 0.000 0.418 88 Y N 3.507 123.677 120.300 -0.217 0.000 2.304 88 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 88 Y C 0.406 176.152 175.900 -0.258 0.000 1.123 88 Y CA 0.069 58.054 58.100 -0.191 0.000 1.218 88 Y CB 1.081 39.435 38.460 -0.177 0.000 1.207 88 Y HN 0.523 nan 8.280 nan 0.000 0.495 89 Q N 1.835 121.593 119.800 -0.070 0.000 2.458 89 Q HA 0.412 4.752 4.340 -0.000 0.000 0.282 89 Q C -1.242 174.681 176.000 -0.129 0.000 1.106 89 Q CA -1.163 54.549 55.803 -0.152 0.000 0.814 89 Q CB 2.271 30.966 28.738 -0.072 0.000 1.425 89 Q HN 0.578 nan 8.270 nan 0.000 0.437 90 F N 1.233 121.195 119.950 0.019 0.000 2.518 90 F HA 0.023 4.549 4.527 -0.000 0.000 0.359 90 F C 1.494 177.326 175.800 0.054 0.000 1.118 90 F CA 0.634 58.668 58.000 0.056 0.000 1.287 90 F CB 0.676 39.718 39.000 0.070 0.000 1.132 90 F HN 0.525 nan 8.300 nan 0.000 0.587 91 K N 0.719 121.294 120.400 0.291 0.000 2.362 91 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 91 K C -0.122 176.570 176.600 0.154 0.000 1.198 91 K CA 0.225 56.617 56.287 0.175 0.000 0.908 91 K CB 0.409 32.982 32.500 0.121 0.000 1.236 91 K HN 0.543 nan 8.250 nan 0.000 0.487 92 D N 0.665 121.159 120.400 0.156 0.000 2.517 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.301 92 D C 0.201 176.550 176.300 0.082 0.000 1.202 92 D CA -0.603 53.457 54.000 0.099 0.000 0.910 92 D CB -0.007 40.825 40.800 0.054 0.000 1.021 92 D HN 0.260 nan 8.370 nan 0.000 0.499 93 Y N 2.203 122.450 120.300 -0.087 0.000 2.298 93 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 93 Y C 1.625 177.361 175.900 -0.274 0.000 1.164 93 Y CA 1.441 59.319 58.100 -0.371 0.000 1.229 93 Y CB 0.518 38.656 38.460 -0.536 0.000 0.977 93 Y HN 0.224 nan 8.280 nan 0.000 0.538 94 E N 0.378 120.410 120.200 -0.279 0.000 2.110 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 94 E C 2.368 178.825 176.600 -0.237 0.000 0.988 94 E CA 1.077 57.295 56.400 -0.304 0.000 0.804 94 E CB -0.467 29.151 29.700 -0.137 0.000 0.745 94 E HN 0.628 nan 8.360 nan 0.000 0.458 95 A N 1.447 124.187 122.820 -0.133 0.000 1.929 95 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 95 A C 2.433 179.984 177.584 -0.056 0.000 1.176 95 A CA 1.637 53.636 52.037 -0.063 0.000 0.628 95 A CB -0.490 18.502 19.000 -0.013 0.000 0.816 95 A HN 0.250 nan 8.150 nan 0.000 0.444 96 A N -0.242 122.522 122.820 -0.094 0.000 1.940 96 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 96 A C 2.109 179.616 177.584 -0.128 0.000 1.176 96 A CA 2.102 54.109 52.037 -0.051 0.000 0.631 96 A CB -0.407 18.608 19.000 0.025 0.000 0.814 96 A HN 0.528 nan 8.150 nan 0.000 0.446 97 K N -1.288 118.890 120.400 -0.370 0.000 2.062 97 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 97 K C 1.806 178.313 176.600 -0.154 0.000 1.051 97 K CA 0.874 56.946 56.287 -0.359 0.000 0.941 97 K CB -0.217 31.951 32.500 -0.552 0.000 0.719 97 K HN 0.319 nan 8.250 nan 0.000 0.440 98 L N 0.233 121.391 121.223 -0.108 0.000 2.017 98 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 98 L C 2.065 178.937 176.870 0.004 0.000 1.073 98 L CA 1.706 56.517 54.840 -0.047 0.000 0.745 98 L CB -0.789 41.255 42.059 -0.024 0.000 0.894 98 L HN 0.214 nan 8.230 nan 0.000 0.432 99 Y N 0.275 120.532 120.300 -0.073 0.000 2.128 99 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 99 Y C 2.530 178.401 175.900 -0.048 0.000 1.154 99 Y CA 1.963 60.036 58.100 -0.044 0.000 1.149 99 Y CB -0.052 38.394 38.460 -0.023 0.000 0.976 99 Y HN 0.129 nan 8.280 nan 0.000 0.505 100 K N 0.055 120.514 120.400 0.100 0.000 2.063 100 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 100 K C 2.084 178.637 176.600 -0.079 0.000 1.048 100 K CA 1.976 58.267 56.287 0.007 0.000 0.928 100 K CB -0.177 32.331 32.500 0.013 0.000 0.713 100 K HN 0.307 nan 8.250 nan 0.000 0.442 101 K N 0.883 121.236 120.400 -0.078 0.000 2.057 101 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 101 K C 2.284 178.817 176.600 -0.113 0.000 1.049 101 K CA 1.503 57.738 56.287 -0.086 0.000 0.931 101 K CB -0.062 32.393 32.500 -0.074 0.000 0.714 101 K HN 0.143 nan 8.250 nan 0.000 0.440 102 Q N 0.252 119.962 119.800 -0.150 0.000 2.077 102 Q HA -0.160 4.179 4.340 -0.000 0.000 0.206 102 Q C 1.985 177.855 176.000 -0.217 0.000 0.989 102 Q CA 1.285 56.974 55.803 -0.189 0.000 0.853 102 Q CB 0.013 28.603 28.738 -0.247 0.000 0.907 102 Q HN 0.183 nan 8.270 nan 0.000 0.418 103 L N 0.541 121.592 121.223 -0.286 0.000 2.141 103 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 103 L C 2.200 178.988 176.870 -0.137 0.000 1.094 103 L CA 1.472 56.169 54.840 -0.239 0.000 0.763 103 L CB -0.847 41.056 42.059 -0.261 0.000 0.908 103 L HN 0.191 nan 8.230 nan 0.000 0.437 104 K N 0.400 120.730 120.400 -0.118 0.000 1.991 104 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 104 K C 1.984 178.541 176.600 -0.072 0.000 1.049 104 K CA 1.846 58.083 56.287 -0.083 0.000 0.932 104 K CB -0.744 31.713 32.500 -0.072 0.000 0.717 104 K HN 0.032 nan 8.250 nan 0.000 0.441 105 V N 1.233 121.100 119.914 -0.077 0.000 2.324 105 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 105 V C 2.503 178.557 176.094 -0.065 0.000 1.060 105 V CA 2.386 64.647 62.300 -0.065 0.000 1.042 105 V CB -0.701 31.082 31.823 -0.067 0.000 0.650 105 V HN 0.543 nan 8.190 nan 0.000 0.450 106 E N 0.349 120.501 120.200 -0.081 0.000 2.031 106 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 106 E C 2.045 178.609 176.600 -0.060 0.000 0.994 106 E CA 1.598 57.953 56.400 -0.075 0.000 0.800 106 E CB -0.462 29.183 29.700 -0.091 0.000 0.752 106 E HN 0.532 nan 8.360 nan 0.000 0.447 107 L N 0.660 121.853 121.223 -0.051 0.000 1.970 107 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 107 L C 2.217 179.068 176.870 -0.032 0.000 1.071 107 L CA 1.760 56.583 54.840 -0.028 0.000 0.751 107 L CB -0.782 41.266 42.059 -0.018 0.000 0.889 107 L HN 0.185 nan 8.230 nan 0.000 0.432 108 D N -0.357 120.022 120.400 -0.035 0.000 2.170 108 D HA -0.256 4.384 4.640 -0.000 0.000 0.193 108 D C 2.187 178.467 176.300 -0.034 0.000 1.004 108 D CA 1.318 55.300 54.000 -0.030 0.000 0.860 108 D CB -0.262 40.520 40.800 -0.031 0.000 0.931 108 D HN 0.228 nan 8.370 nan 0.000 0.448 109 R N 0.070 120.544 120.500 -0.043 0.000 2.073 109 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 109 R C 2.335 178.598 176.300 -0.062 0.000 1.134 109 R CA 1.428 57.500 56.100 -0.048 0.000 0.952 109 R CB -0.396 29.873 30.300 -0.052 0.000 0.850 109 R HN 0.222 nan 8.270 nan 0.000 0.433 110 C N 0.705 119.957 119.300 -0.079 0.000 2.413 110 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 110 C C 2.619 177.562 174.990 -0.078 0.000 1.236 110 C CA 0.986 59.936 59.018 -0.113 0.000 1.735 110 C CB -0.797 26.871 27.740 -0.121 0.000 2.031 110 C HN 0.555 nan 8.230 nan 0.000 0.474 111 K N 1.009 121.382 120.400 -0.044 0.000 2.074 111 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 111 K C 1.962 178.551 176.600 -0.020 0.000 1.048 111 K CA 1.770 58.043 56.287 -0.023 0.000 0.926 111 K CB -0.135 32.360 32.500 -0.009 0.000 0.713 111 K HN 0.361 nan 8.250 nan 0.000 0.444 112 K N 0.372 120.758 120.400 -0.024 0.000 2.026 112 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 112 K C 1.997 178.590 176.600 -0.012 0.000 1.048 112 K CA 1.211 57.489 56.287 -0.015 0.000 0.929 112 K CB -0.270 32.221 32.500 -0.016 0.000 0.713 112 K HN 0.069 nan 8.250 nan 0.000 0.439 113 L N 1.165 122.370 121.223 -0.029 0.000 2.012 113 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 113 L C 1.757 178.625 176.870 -0.003 0.000 1.073 113 L CA 1.677 56.503 54.840 -0.023 0.000 0.748 113 L CB -0.337 41.680 42.059 -0.070 0.000 0.891 113 L HN 0.214 nan 8.230 nan 0.000 0.431 114 I N -0.922 119.637 120.570 -0.020 0.000 2.394 114 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 114 I C 2.356 178.492 176.117 0.031 0.000 1.136 114 I CA 1.206 62.511 61.300 0.008 0.000 1.425 114 I CB -0.982 37.012 38.000 -0.010 0.000 1.079 114 I HN 0.409 nan 8.210 nan 0.000 0.425 115 E N 1.045 121.258 120.200 0.021 0.000 2.106 115 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 115 E C 2.198 178.822 176.600 0.040 0.000 0.984 115 E CA 1.032 57.450 56.400 0.030 0.000 0.806 115 E CB 0.050 29.761 29.700 0.018 0.000 0.750 115 E HN 0.350 nan 8.360 nan 0.000 0.458 116 K N 0.672 121.092 120.400 0.034 0.000 2.002 116 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 116 K C 2.103 178.735 176.600 0.053 0.000 1.048 116 K CA 1.299 57.608 56.287 0.036 0.000 0.930 116 K CB -0.169 32.348 32.500 0.028 0.000 0.714 116 K HN 0.088 nan 8.250 nan 0.000 0.438 117 A N 1.250 124.111 122.820 0.067 0.000 1.892 117 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 117 A C 2.169 179.844 177.584 0.151 0.000 1.188 117 A CA 1.791 53.885 52.037 0.094 0.000 0.631 117 A CB -0.809 18.260 19.000 0.114 0.000 0.822 117 A HN 0.372 nan 8.150 nan 0.000 0.447 118 L N 0.095 121.422 121.223 0.174 0.000 2.093 118 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 118 L C 2.755 179.775 176.870 0.250 0.000 1.085 118 L CA 1.554 56.555 54.840 0.268 0.000 0.755 118 L CB -0.299 41.841 42.059 0.134 0.000 0.904 118 L HN 0.575 nan 8.230 nan 0.000 0.435 119 S N -2.399 113.380 115.700 0.131 0.000 2.528 119 S HA -0.029 4.441 4.470 -0.000 0.000 0.219 119 S C 1.175 175.807 174.600 0.053 0.000 0.985 119 S CA 0.235 58.491 58.200 0.092 0.000 0.914 119 S CB -0.063 63.172 63.200 0.058 0.000 0.776 119 S HN 0.285 nan 8.310 nan 0.000 0.526 120 D N 1.858 122.278 120.400 0.033 0.000 2.348 120 D HA 0.181 4.821 4.640 -0.000 0.000 0.211 120 D C 0.651 176.896 176.300 -0.091 0.000 0.998 120 D CA 0.527 54.516 54.000 -0.017 0.000 0.873 120 D CB -0.017 40.777 40.800 -0.011 0.000 0.925 120 D HN 0.490 nan 8.370 nan 0.000 0.524 121 N N -1.824 116.774 118.700 -0.170 0.000 2.067 121 N HA 0.179 4.919 4.740 -0.000 0.000 0.227 121 N C -0.547 174.485 175.510 -0.797 0.000 1.348 121 N CA -0.060 52.693 53.050 -0.496 0.000 0.879 121 N CB 1.158 39.223 38.487 -0.703 0.000 1.109 121 N HN -0.054 nan 8.380 nan 0.000 0.501 122 F N 0.000 119.955 119.950 0.008 0.000 2.286 122 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 122 F CA 0.000 58.004 58.000 0.007 0.000 1.383 122 F CB 0.000 39.005 39.000 0.008 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574