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 3jvo_1_D DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.663 177.584 0.132 0.000 1.274 2 A CA 0.000 52.103 52.037 0.110 0.000 0.836 2 A CB 0.000 19.065 19.000 0.109 0.000 0.831 3 I N 1.687 122.383 120.570 0.210 0.000 2.396 3 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 3 I C -0.274 175.947 176.117 0.173 0.000 0.999 3 I CA -0.361 61.063 61.300 0.207 0.000 1.310 3 I CB 1.305 39.499 38.000 0.323 0.000 1.404 3 I HN 0.660 nan 8.210 nan 0.000 0.496 4 D N 5.555 125.974 120.400 0.032 0.000 2.317 4 D HA 0.027 4.667 4.640 -0.000 0.000 0.252 4 D C 0.829 176.998 176.300 -0.217 0.000 1.174 4 D CA -0.005 53.973 54.000 -0.037 0.000 0.866 4 D CB 1.826 42.611 40.800 -0.026 0.000 1.127 4 D HN 0.346 nan 8.370 nan 0.000 0.467 5 V N 5.292 125.008 119.914 -0.331 0.000 2.380 5 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 5 V C 2.018 177.956 176.094 -0.261 0.000 1.063 5 V CA 1.676 63.610 62.300 -0.610 0.000 1.055 5 V CB -0.285 31.314 31.823 -0.373 0.000 0.657 5 V HN 0.641 nan 8.190 nan 0.000 0.455 6 L N -0.305 120.847 121.223 -0.119 0.000 2.465 6 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 6 L C 1.895 178.719 176.870 -0.077 0.000 1.145 6 L CA 0.870 55.687 54.840 -0.038 0.000 0.834 6 L CB -0.610 41.438 42.059 -0.018 0.000 0.944 6 L HN 0.320 nan 8.230 nan 0.000 0.451 7 D N -0.540 119.791 120.400 -0.114 0.000 2.323 7 D HA -0.048 4.592 4.640 -0.000 0.000 0.209 7 D C 2.155 178.373 176.300 -0.136 0.000 0.973 7 D CA 0.748 54.686 54.000 -0.104 0.000 0.874 7 D CB 0.464 41.214 40.800 -0.083 0.000 0.930 7 D HN 0.145 nan 8.370 nan 0.000 0.521 8 V N 0.260 120.053 119.914 -0.202 0.000 2.492 8 V HA 0.129 4.249 4.120 -0.000 0.000 0.241 8 V C 1.046 177.011 176.094 -0.215 0.000 1.041 8 V CA 0.648 62.814 62.300 -0.223 0.000 1.057 8 V CB 0.629 32.248 31.823 -0.340 0.000 0.711 8 V HN 0.009 nan 8.190 nan 0.000 0.468 9 I N 0.747 121.181 120.570 -0.226 0.000 2.512 9 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 9 I C 0.033 176.017 176.117 -0.221 0.000 1.069 9 I CA -0.379 60.709 61.300 -0.353 0.000 1.056 9 I CB 2.151 39.689 38.000 -0.769 0.000 1.229 9 I HN 0.187 nan 8.210 nan 0.000 0.429 10 S N 5.099 120.684 115.700 -0.193 0.000 2.579 10 S HA 0.124 4.594 4.470 -0.000 0.000 0.275 10 S C 0.962 175.573 174.600 0.019 0.000 1.345 10 S CA -0.578 57.579 58.200 -0.072 0.000 1.031 10 S CB 1.297 64.449 63.200 -0.079 0.000 0.892 10 S HN 0.639 nan 8.310 nan 0.000 0.529 11 L N 2.598 123.870 121.223 0.082 0.000 2.043 11 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 11 L C 2.735 179.651 176.870 0.077 0.000 1.075 11 L CA 2.631 57.544 54.840 0.122 0.000 0.752 11 L CB -1.417 40.675 42.059 0.055 0.000 0.891 11 L HN 1.050 nan 8.230 nan 0.000 0.432 12 S N -1.067 114.646 115.700 0.022 0.000 2.382 12 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 12 S C 2.090 176.674 174.600 -0.026 0.000 1.027 12 S CA 1.536 59.741 58.200 0.007 0.000 0.991 12 S CB -0.894 62.302 63.200 -0.007 0.000 0.823 12 S HN 0.518 nan 8.310 nan 0.000 0.469 13 L N -0.613 120.553 121.223 -0.095 0.000 2.046 13 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 13 L C 2.519 179.261 176.870 -0.212 0.000 1.077 13 L CA 1.469 56.202 54.840 -0.179 0.000 0.747 13 L CB -0.627 41.263 42.059 -0.283 0.000 0.896 13 L HN 0.255 nan 8.230 nan 0.000 0.432 14 F N 0.597 120.407 119.950 -0.234 0.000 2.126 14 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 14 F C 2.484 178.194 175.800 -0.149 0.000 1.096 14 F CA 1.573 59.314 58.000 -0.431 0.000 1.255 14 F CB -0.421 38.127 39.000 -0.753 0.000 0.997 14 F HN -0.055 nan 8.300 nan 0.000 0.479 15 K N -0.297 120.176 120.400 0.122 0.000 2.097 15 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 15 K C 1.998 178.661 176.600 0.105 0.000 1.050 15 K CA 1.304 57.677 56.287 0.145 0.000 0.938 15 K CB -0.258 32.334 32.500 0.154 0.000 0.718 15 K HN 0.360 nan 8.250 nan 0.000 0.442 16 Q N 0.345 120.175 119.800 0.050 0.000 2.119 16 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 16 Q C 2.154 178.177 176.000 0.039 0.000 0.972 16 Q CA 1.174 56.994 55.803 0.028 0.000 0.847 16 Q CB -0.028 28.704 28.738 -0.010 0.000 0.903 16 Q HN 0.203 nan 8.270 nan 0.000 0.433 17 Q N 1.516 121.346 119.800 0.050 0.000 2.077 17 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 17 Q C 1.602 177.672 176.000 0.116 0.000 0.989 17 Q CA 1.778 57.639 55.803 0.097 0.000 0.853 17 Q CB -0.169 28.671 28.738 0.169 0.000 0.907 17 Q HN 0.632 nan 8.270 nan 0.000 0.418 18 I N -3.214 117.424 120.570 0.113 0.000 3.861 18 I HA 0.242 4.412 4.170 -0.000 0.000 0.329 18 I C -0.439 175.700 176.117 0.035 0.000 1.321 18 I CA -0.086 61.210 61.300 -0.008 0.000 1.126 18 I CB 0.026 37.814 38.000 -0.354 0.000 1.018 18 I HN -0.075 nan 8.210 nan 0.000 0.407 19 E N 1.481 121.723 120.200 0.070 0.000 2.269 19 E HA -0.270 4.080 4.350 -0.000 0.000 0.223 19 E C -0.708 175.966 176.600 0.123 0.000 1.244 19 E CA 0.730 57.176 56.400 0.078 0.000 0.713 19 E CB -1.518 28.219 29.700 0.062 0.000 1.178 19 E HN 0.606 nan 8.360 nan 0.000 0.370 20 F N 0.447 120.362 119.950 -0.057 0.000 2.427 20 F HA 0.219 4.746 4.527 -0.000 0.000 0.346 20 F C 1.356 177.149 175.800 -0.011 0.000 1.120 20 F CA -0.719 57.252 58.000 -0.048 0.000 1.033 20 F CB 0.939 39.838 39.000 -0.168 0.000 1.126 20 F HN -0.219 nan 8.300 nan 0.000 0.462 21 E N 2.725 122.642 120.200 -0.472 0.000 2.251 21 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 21 E C 0.110 176.525 176.600 -0.308 0.000 0.964 21 E CA 0.392 56.616 56.400 -0.294 0.000 0.868 21 E CB 0.067 29.631 29.700 -0.228 0.000 0.828 21 E HN 0.666 nan 8.360 nan 0.000 0.481 22 E N 1.241 121.090 120.200 -0.586 0.000 2.392 22 E HA 0.021 4.371 4.350 -0.000 0.000 0.259 22 E C -0.213 176.386 176.600 -0.001 0.000 1.108 22 E CA 0.242 56.480 56.400 -0.270 0.000 0.916 22 E CB 0.457 29.995 29.700 -0.269 0.000 0.989 22 E HN -0.123 nan 8.360 nan 0.000 0.432 23 D N 0.527 120.952 120.400 0.042 0.000 2.463 23 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 23 D C -0.322 176.040 176.300 0.103 0.000 1.174 23 D CA 0.081 54.132 54.000 0.085 0.000 0.829 23 D CB 0.219 41.045 40.800 0.042 0.000 0.993 23 D HN 0.376 nan 8.370 nan 0.000 0.497 24 D N -0.743 119.742 120.400 0.142 0.000 2.462 24 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 24 D C 0.887 177.280 176.300 0.155 0.000 1.173 24 D CA -0.225 53.848 54.000 0.121 0.000 0.831 24 D CB 0.416 41.272 40.800 0.093 0.000 1.001 24 D HN -0.110 nan 8.370 nan 0.000 0.499 25 R N 0.459 121.088 120.500 0.215 0.000 2.616 25 R HA 0.147 4.486 4.340 -0.000 0.000 0.427 25 R C 0.071 176.416 176.300 0.074 0.000 1.030 25 R CA -0.222 55.968 56.100 0.149 0.000 1.133 25 R CB 0.477 30.891 30.300 0.191 0.000 1.444 25 R HN -0.001 nan 8.270 nan 0.000 0.578 26 D N 1.316 121.762 120.400 0.077 0.000 2.117 26 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 26 D C 1.585 177.877 176.300 -0.013 0.000 0.987 26 D CA 1.212 55.237 54.000 0.042 0.000 0.829 26 D CB 0.398 41.224 40.800 0.043 0.000 0.961 26 D HN 0.275 nan 8.370 nan 0.000 0.460 27 E N -0.206 119.978 120.200 -0.026 0.000 2.051 27 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 27 E C 2.127 178.652 176.600 -0.125 0.000 0.991 27 E CA 0.392 56.756 56.400 -0.059 0.000 0.799 27 E CB -0.122 29.551 29.700 -0.046 0.000 0.748 27 E HN 0.132 nan 8.360 nan 0.000 0.449 28 L N 1.145 122.268 121.223 -0.167 0.000 2.017 28 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 28 L C 2.204 178.767 176.870 -0.511 0.000 1.073 28 L CA 1.464 56.086 54.840 -0.364 0.000 0.745 28 L CB -0.327 41.530 42.059 -0.335 0.000 0.894 28 L HN 0.113 nan 8.230 nan 0.000 0.432 29 I N -1.076 119.360 120.570 -0.224 0.000 2.264 29 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 29 I C 2.183 178.291 176.117 -0.015 0.000 1.111 29 I CA 1.733 63.034 61.300 0.002 0.000 1.382 29 I CB -0.594 37.459 38.000 0.088 0.000 1.060 29 I HN 0.302 nan 8.210 nan 0.000 0.418 30 T N 1.073 115.567 114.554 -0.100 0.000 2.788 30 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 30 T C 1.950 176.588 174.700 -0.104 0.000 1.044 30 T CA 1.112 63.137 62.100 -0.126 0.000 1.139 30 T CB -0.291 68.525 68.868 -0.086 0.000 0.867 30 T HN 0.301 nan 8.240 nan 0.000 0.454 31 L N -0.209 120.942 121.223 -0.120 0.000 2.012 31 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 31 L C 2.344 179.245 176.870 0.051 0.000 1.073 31 L CA 1.624 56.418 54.840 -0.076 0.000 0.748 31 L CB -0.361 41.608 42.059 -0.150 0.000 0.891 31 L HN 0.228 nan 8.230 nan 0.000 0.431 32 Y N -0.051 120.274 120.300 0.042 0.000 2.165 32 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 32 Y C 2.651 178.644 175.900 0.155 0.000 1.155 32 Y CA 0.770 58.920 58.100 0.084 0.000 1.164 32 Y CB -1.437 37.048 38.460 0.042 0.000 0.978 32 Y HN 0.293 nan 8.280 nan 0.000 0.513 33 A N -0.121 122.789 122.820 0.151 0.000 1.902 33 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 33 A C 2.189 179.734 177.584 -0.066 0.000 1.181 33 A CA 1.785 53.595 52.037 -0.378 0.000 0.623 33 A CB -0.779 17.451 19.000 -1.284 0.000 0.818 33 A HN 0.532 nan 8.150 nan 0.000 0.443 34 Q N -0.668 119.135 119.800 0.004 0.000 2.084 34 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 34 Q C 2.430 178.550 176.000 0.201 0.000 0.978 34 Q CA 1.439 57.317 55.803 0.125 0.000 0.844 34 Q CB -0.387 28.398 28.738 0.078 0.000 0.898 34 Q HN 0.690 nan 8.270 nan 0.000 0.426 35 A N 1.026 123.954 122.820 0.181 0.000 1.873 35 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 35 A C 2.299 180.026 177.584 0.239 0.000 1.186 35 A CA 1.566 53.718 52.037 0.192 0.000 0.616 35 A CB -0.872 18.231 19.000 0.172 0.000 0.823 35 A HN 0.401 nan 8.150 nan 0.000 0.442 36 A N -1.100 121.877 122.820 0.261 0.000 1.883 36 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 36 A C 2.069 179.876 177.584 0.372 0.000 1.186 36 A CA 1.755 53.977 52.037 0.310 0.000 0.624 36 A CB -0.765 18.451 19.000 0.359 0.000 0.822 36 A HN 0.659 nan 8.150 nan 0.000 0.444 37 F N 1.093 121.163 119.950 0.199 0.000 2.102 37 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 37 F C 1.897 177.804 175.800 0.179 0.000 1.105 37 F CA 2.015 60.124 58.000 0.181 0.000 1.239 37 F CB -0.575 38.510 39.000 0.142 0.000 0.991 37 F HN 0.361 nan 8.300 nan 0.000 0.474 38 D N -0.983 119.493 120.400 0.125 0.000 2.116 38 D HA -0.318 4.322 4.640 -0.000 0.000 0.193 38 D C 2.215 178.547 176.300 0.053 0.000 0.998 38 D CA 1.842 55.860 54.000 0.029 0.000 0.836 38 D CB -0.663 40.210 40.800 0.121 0.000 0.951 38 D HN 0.440 nan 8.370 nan 0.000 0.449 39 Y N 0.758 121.092 120.300 0.058 0.000 2.097 39 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 39 Y C 1.302 177.266 175.900 0.106 0.000 1.152 39 Y CA 0.934 59.086 58.100 0.088 0.000 1.136 39 Y CB -0.523 37.993 38.460 0.093 0.000 0.975 39 Y HN 0.072 nan 8.280 nan 0.000 0.498 43 W N 0.966 122.096 121.300 -0.283 0.000 2.335 43 W HA -0.194 4.466 4.660 -0.000 0.000 0.311 43 W C 1.583 178.028 176.519 -0.124 0.000 1.213 43 W CA 2.150 59.349 57.345 -0.244 0.000 1.274 43 W CB -0.118 29.127 29.460 -0.358 0.000 1.148 43 W HN 0.214 nan 8.180 nan 0.000 0.498 44 C N -0.535 118.935 119.300 0.283 0.000 2.457 44 C HA -0.121 4.339 4.460 -0.000 0.000 0.278 44 C C 0.857 175.777 174.990 -0.117 0.000 1.309 44 C CA 1.039 60.161 59.018 0.173 0.000 1.735 44 C CB -1.132 26.792 27.740 0.306 0.000 1.992 44 C HN 0.464 nan 8.230 nan 0.000 0.493 45 D N 0.983 121.301 120.400 -0.136 0.000 2.689 45 D HA -0.169 4.471 4.640 -0.000 0.000 0.237 45 D C -0.254 175.866 176.300 -0.300 0.000 1.148 45 D CA 0.848 54.731 54.000 -0.195 0.000 0.656 45 D CB -0.767 39.917 40.800 -0.194 0.000 1.050 45 D HN 0.614 nan 8.370 nan 0.000 0.426 46 E N 0.326 120.241 120.200 -0.475 0.000 2.063 46 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 46 E C -1.920 174.365 176.600 -0.525 0.000 0.919 46 E CA -1.829 54.127 56.400 -0.741 0.000 0.756 46 E CB 1.237 29.917 29.700 -1.700 0.000 1.120 46 E HN 0.038 nan 8.360 nan 0.000 0.414 47 P HA -0.012 nan 4.420 nan 0.000 0.226 47 P C 0.618 177.849 177.300 -0.114 0.000 1.153 47 P CA 0.754 63.760 63.100 -0.157 0.000 0.777 47 P CB 0.346 31.974 31.700 -0.120 0.000 0.794 48 A N -1.597 121.108 122.820 -0.192 0.000 2.172 48 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 48 A C 0.379 178.034 177.584 0.118 0.000 1.154 48 A CA 0.368 52.364 52.037 -0.069 0.000 0.701 48 A CB -0.980 17.965 19.000 -0.092 0.000 0.789 48 A HN 0.167 nan 8.150 nan 0.000 0.465 49 W N 0.659 121.966 121.300 0.012 0.000 2.318 49 W HA 0.510 5.170 4.660 -0.000 0.000 0.362 49 W C 0.527 177.067 176.519 0.035 0.000 0.978 49 W CA -0.952 56.407 57.345 0.024 0.000 1.509 49 W CB 0.413 29.889 29.460 0.027 0.000 1.437 49 W HN 0.146 nan 8.180 nan 0.000 0.361 50 K N 1.413 121.952 120.400 0.230 0.000 2.166 50 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 50 K C 0.866 177.542 176.600 0.127 0.000 1.052 50 K CA 0.780 57.154 56.287 0.145 0.000 0.969 50 K CB 0.183 32.742 32.500 0.099 0.000 0.761 50 K HN 0.214 nan 8.250 nan 0.000 0.459 51 V N -4.137 115.844 119.914 0.112 0.000 3.126 51 V HA 0.665 4.785 4.120 -0.000 0.000 0.314 51 V C 0.920 177.047 176.094 0.053 0.000 1.138 51 V CA -0.507 61.838 62.300 0.075 0.000 1.034 51 V CB 1.432 33.280 31.823 0.043 0.000 1.075 51 V HN -0.017 nan 8.190 nan 0.000 0.442 52 A N 1.239 124.071 122.820 0.019 0.000 1.903 52 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 52 A C 2.197 179.742 177.584 -0.066 0.000 1.191 52 A CA 3.063 55.082 52.037 -0.031 0.000 0.638 52 A CB -1.264 17.698 19.000 -0.065 0.000 0.823 52 A HN 1.998 nan 8.150 nan 0.000 0.451 53 A N -0.790 121.998 122.820 -0.054 0.000 2.172 53 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 53 A C 1.511 179.040 177.584 -0.092 0.000 1.154 53 A CA 1.599 53.594 52.037 -0.070 0.000 0.701 53 A CB -0.474 18.501 19.000 -0.043 0.000 0.789 53 A HN 0.477 nan 8.150 nan 0.000 0.465 54 D N -0.003 120.347 120.400 -0.084 0.000 2.269 54 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 54 D C 0.530 176.553 176.300 -0.462 0.000 0.963 54 D CA 0.403 54.327 54.000 -0.126 0.000 0.864 54 D CB -0.102 40.728 40.800 0.050 0.000 0.936 54 D HN 0.274 nan 8.370 nan 0.000 0.505 55 I N 3.038 123.325 120.570 -0.472 0.000 2.505 55 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 55 I C -1.980 173.792 176.117 -0.575 0.000 1.104 55 I CA -2.171 58.697 61.300 -0.721 0.000 1.387 55 I CB -0.350 37.443 38.000 -0.346 0.000 1.404 55 I HN -0.249 nan 8.210 nan 0.000 0.528 56 P HA 0.182 nan 4.420 nan 0.000 0.272 56 P C 0.581 177.694 177.300 -0.312 0.000 1.223 56 P CA -0.317 62.490 63.100 -0.489 0.000 0.784 56 P CB 0.828 32.029 31.700 -0.831 0.000 0.923 57 A N 2.222 124.947 122.820 -0.159 0.000 1.933 57 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 57 A C 2.088 179.644 177.584 -0.047 0.000 1.175 57 A CA 2.057 54.040 52.037 -0.090 0.000 0.628 57 A CB -1.607 17.365 19.000 -0.046 0.000 0.814 57 A HN 0.561 nan 8.150 nan 0.000 0.444 58 A N -0.634 122.194 122.820 0.012 0.000 1.930 58 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 58 A C 2.180 179.801 177.584 0.061 0.000 1.175 58 A CA 1.687 53.778 52.037 0.090 0.000 0.627 58 A CB -0.731 18.415 19.000 0.243 0.000 0.815 58 A HN 0.374 nan 8.150 nan 0.000 0.443 59 V N 0.315 120.218 119.914 -0.018 0.000 2.453 59 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 59 V C 2.372 178.473 176.094 0.011 0.000 1.048 59 V CA 2.054 64.350 62.300 -0.006 0.000 1.049 59 V CB -0.631 31.108 31.823 -0.140 0.000 0.672 59 V HN 0.511 nan 8.190 nan 0.000 0.457 60 K N 0.490 120.862 120.400 -0.046 0.000 2.063 60 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 60 K C 2.277 178.869 176.600 -0.013 0.000 1.048 60 K CA 1.661 57.925 56.287 -0.038 0.000 0.928 60 K CB -0.747 31.689 32.500 -0.106 0.000 0.713 60 K HN 0.560 nan 8.250 nan 0.000 0.442 61 G N 1.395 110.192 108.800 -0.005 0.000 2.446 61 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 61 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 61 G C 1.682 176.614 174.900 0.053 0.000 1.168 61 G CA 1.139 46.248 45.100 0.016 0.000 0.771 61 G HN 0.377 nan 8.290 nan 0.000 0.551 62 A N 0.095 122.954 122.820 0.065 0.000 1.908 62 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 62 A C 2.627 180.291 177.584 0.133 0.000 1.181 62 A CA 1.949 54.032 52.037 0.077 0.000 0.627 62 A CB -0.744 18.289 19.000 0.055 0.000 0.818 62 A HN 0.285 nan 8.150 nan 0.000 0.445 63 V N 0.114 120.130 119.914 0.170 0.000 2.287 63 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 63 V C 2.579 178.868 176.094 0.324 0.000 1.053 63 V CA 2.092 64.557 62.300 0.275 0.000 1.027 63 V CB -0.788 31.233 31.823 0.330 0.000 0.646 63 V HN 0.580 nan 8.190 nan 0.000 0.447 64 L N -0.968 120.383 121.223 0.215 0.000 2.083 64 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 64 L C 2.378 179.431 176.870 0.304 0.000 1.083 64 L CA 1.470 56.459 54.840 0.249 0.000 0.752 64 L CB -0.473 41.621 42.059 0.058 0.000 0.899 64 L HN 0.309 nan 8.230 nan 0.000 0.433 65 L N -1.318 120.016 121.223 0.185 0.000 2.056 65 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 65 L C 2.477 179.417 176.870 0.117 0.000 1.078 65 L CA 0.757 55.675 54.840 0.130 0.000 0.749 65 L CB -0.461 41.646 42.059 0.080 0.000 0.901 65 L HN 0.033 nan 8.230 nan 0.000 0.433 66 V N -0.302 119.694 119.914 0.137 0.000 2.358 66 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 66 V C 2.249 178.397 176.094 0.090 0.000 1.047 66 V CA 1.928 64.275 62.300 0.079 0.000 1.035 66 V CB -0.631 31.253 31.823 0.101 0.000 0.658 66 V HN 0.399 nan 8.190 nan 0.000 0.452 67 F N 1.963 121.965 119.950 0.087 0.000 2.095 67 F HA -0.204 4.323 4.527 0.000 0.000 0.298 67 F C 2.242 178.056 175.800 0.023 0.000 1.104 67 F CA 1.796 59.847 58.000 0.084 0.000 1.232 67 F CB -0.603 38.534 39.000 0.229 0.000 0.987 67 F HN 0.063 nan 8.300 nan 0.000 0.475 68 A N -0.418 122.313 122.820 -0.149 0.000 1.969 68 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 68 A C 1.154 178.569 177.584 -0.281 0.000 1.169 68 A CA 1.096 52.967 52.037 -0.278 0.000 0.635 68 A CB -1.150 17.866 19.000 0.027 0.000 0.810 68 A HN 0.560 nan 8.150 nan 0.000 0.445 72 E N 0.206 120.112 120.200 -0.489 0.000 2.250 72 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 72 E C -0.342 175.871 176.600 -0.644 0.000 0.986 72 E CA 0.836 56.889 56.400 -0.579 0.000 0.849 72 E CB -0.135 29.156 29.700 -0.683 0.000 0.797 72 E HN 0.554 nan 8.360 nan 0.000 0.482 73 H N 0.142 119.065 119.070 -0.245 0.000 2.786 73 H HA 0.343 4.899 4.556 -0.000 0.000 0.284 73 H C 0.829 176.027 175.328 -0.216 0.000 1.104 73 H CA -0.469 55.462 56.048 -0.195 0.000 1.339 73 H CB 1.011 30.679 29.762 -0.156 0.000 1.427 73 H HN -0.188 nan 8.280 nan 0.000 0.497 74 R N 1.045 121.488 120.500 -0.095 0.000 2.280 74 R HA 0.052 4.392 4.340 -0.000 0.000 0.195 74 R C 0.350 176.611 176.300 -0.064 0.000 0.935 74 R CA 0.309 56.339 56.100 -0.117 0.000 1.033 74 R CB 0.370 30.595 30.300 -0.125 0.000 0.964 74 R HN 0.562 nan 8.270 nan 0.000 0.489 75 T N -3.504 111.021 114.554 -0.048 0.000 2.885 75 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 75 T C 0.966 175.639 174.700 -0.045 0.000 1.019 75 T CA -0.443 61.633 62.100 -0.041 0.000 1.010 75 T CB 2.410 71.255 68.868 -0.038 0.000 1.022 75 T HN -0.026 nan 8.240 nan 0.000 0.466 76 A N 1.309 124.105 122.820 -0.039 0.000 2.066 76 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 76 A C 0.949 178.504 177.584 -0.049 0.000 1.157 76 A CA 0.674 52.686 52.037 -0.041 0.000 0.670 76 A CB -0.368 18.614 19.000 -0.028 0.000 0.804 76 A HN 0.839 nan 8.150 nan 0.000 0.453 77 Q N -0.250 119.521 119.800 -0.048 0.000 2.375 77 Q HA 0.546 4.886 4.340 -0.000 0.000 0.271 77 Q C -0.960 175.004 176.000 -0.060 0.000 1.074 77 Q CA -0.521 55.250 55.803 -0.055 0.000 0.808 77 Q CB 2.243 30.955 28.738 -0.043 0.000 1.327 77 Q HN 0.401 nan 8.270 nan 0.000 0.441 78 S N 0.005 115.660 115.700 -0.076 0.000 2.634 78 S HA 0.361 4.831 4.470 -0.000 0.000 0.296 78 S C 0.087 174.646 174.600 -0.068 0.000 1.104 78 S CA -0.885 57.270 58.200 -0.074 0.000 0.920 78 S CB 1.617 64.757 63.200 -0.100 0.000 1.111 78 S HN 0.663 nan 8.310 nan 0.000 0.493 79 E N -0.104 120.065 120.200 -0.053 0.000 2.435 79 E HA 0.111 4.461 4.350 -0.000 0.000 0.195 79 E C 0.408 176.978 176.600 -0.049 0.000 1.029 79 E CA 0.355 56.728 56.400 -0.044 0.000 0.865 79 E CB 0.217 29.900 29.700 -0.029 0.000 0.833 79 E HN 0.583 nan 8.360 nan 0.000 0.510 80 V N -0.440 119.434 119.914 -0.067 0.000 2.555 80 V HA 0.346 4.465 4.120 -0.000 0.000 0.302 80 V C -0.421 175.585 176.094 -0.148 0.000 1.038 80 V CA -1.419 60.836 62.300 -0.075 0.000 0.887 80 V CB 1.767 33.564 31.823 -0.044 0.000 0.991 80 V HN -0.141 nan 8.190 nan 0.000 0.434 81 Q N 3.334 123.022 119.800 -0.187 0.000 2.330 81 Q HA 0.393 4.733 4.340 -0.000 0.000 0.279 81 Q C -0.952 174.719 176.000 -0.549 0.000 1.024 81 Q CA 0.462 56.045 55.803 -0.368 0.000 0.900 81 Q CB 0.714 29.199 28.738 -0.421 0.000 1.221 81 Q HN 0.850 nan 8.270 nan 0.000 0.396 82 L N 4.441 125.331 121.223 -0.554 0.000 2.334 82 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 82 L C -0.898 175.591 176.870 -0.635 0.000 1.036 82 L CA -0.953 53.579 54.840 -0.513 0.000 0.807 82 L CB 0.875 42.694 42.059 -0.401 0.000 1.231 82 L HN 0.700 nan 8.230 nan 0.000 0.438 83 Y N 0.220 120.467 120.300 -0.088 0.000 2.393 83 Y HA 0.266 4.816 4.550 -0.000 0.000 0.341 83 Y C 0.210 176.084 175.900 -0.044 0.000 0.988 83 Y CA -0.841 57.228 58.100 -0.053 0.000 1.078 83 Y CB 1.460 39.898 38.460 -0.036 0.000 1.203 83 Y HN 0.492 nan 8.280 nan 0.000 0.453 84 E N 2.575 122.837 120.200 0.104 0.000 2.417 84 E HA -0.063 4.287 4.350 -0.000 0.000 0.261 84 E C -0.437 176.202 176.600 0.066 0.000 1.000 84 E CA -0.244 56.190 56.400 0.056 0.000 0.919 84 E CB 0.426 30.151 29.700 0.041 0.000 0.955 84 E HN 0.564 nan 8.360 nan 0.000 0.455 85 N N 3.825 122.554 118.700 0.048 0.000 2.406 85 N HA 0.085 4.825 4.740 -0.000 0.000 0.251 85 N C 0.226 175.750 175.510 0.024 0.000 1.069 85 N CA 0.254 53.328 53.050 0.040 0.000 0.947 85 N CB 1.274 39.787 38.487 0.043 0.000 1.111 85 N HN 0.527 nan 8.380 nan 0.000 0.497 86 A N 4.018 126.850 122.820 0.020 0.000 2.076 86 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 86 A C 2.079 179.667 177.584 0.007 0.000 1.160 86 A CA 1.632 53.675 52.037 0.010 0.000 0.653 86 A CB -0.770 18.233 19.000 0.005 0.000 0.801 86 A HN 0.784 nan 8.150 nan 0.000 0.455 87 A N 0.076 122.904 122.820 0.013 0.000 1.948 87 A HA 0.067 4.386 4.320 -0.000 0.000 0.220 87 A C 2.491 180.082 177.584 0.012 0.000 1.177 87 A CA 2.188 54.236 52.037 0.019 0.000 0.636 87 A CB -0.987 18.027 19.000 0.025 0.000 0.815 87 A HN 1.065 nan 8.150 nan 0.000 0.449 88 A N -0.589 122.230 122.820 -0.001 0.000 1.858 88 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 88 A C 2.121 179.649 177.584 -0.093 0.000 1.190 88 A CA 1.856 53.879 52.037 -0.024 0.000 0.617 88 A CB -0.537 18.451 19.000 -0.021 0.000 0.827 88 A HN 0.530 nan 8.150 nan 0.000 0.443 89 E N 0.518 120.646 120.200 -0.120 0.000 2.106 89 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 89 E C 1.066 177.642 176.600 -0.040 0.000 0.984 89 E CA 0.392 56.666 56.400 -0.209 0.000 0.806 89 E CB -0.115 29.535 29.700 -0.083 0.000 0.750 89 E HN 0.590 nan 8.360 nan 0.000 0.458 94 I N 0.907 121.619 120.570 0.237 0.000 3.083 94 I HA -0.090 4.079 4.170 -0.000 0.000 0.273 94 I C 0.477 176.451 176.117 -0.238 0.000 1.297 94 I CA 1.739 63.041 61.300 0.004 0.000 1.452 94 I CB -0.415 37.614 38.000 0.048 0.000 1.078 94 I HN 0.279 nan 8.210 nan 0.000 0.484 95 H N -1.487 117.661 119.070 0.130 0.000 2.750 95 H HA 0.336 4.892 4.556 -0.000 0.000 0.239 95 H C 0.407 175.799 175.328 0.106 0.000 1.210 95 H CA -0.390 55.770 56.048 0.186 0.000 0.936 95 H CB 0.267 30.275 29.762 0.410 0.000 2.074 95 H HN -0.017 nan 8.280 nan 0.000 0.622 96 R N 1.357 121.878 120.500 0.035 0.000 2.582 96 R HA 0.134 4.474 4.340 -0.000 0.000 0.271 96 R C -0.008 176.188 176.300 -0.174 0.000 1.078 96 R CA -0.050 56.005 56.100 -0.075 0.000 1.127 96 R CB 0.673 30.834 30.300 -0.231 0.000 1.038 96 R HN 0.417 nan 8.270 nan 0.000 0.500 97 N N 0.000 118.569 118.700 -0.218 0.000 1.763 97 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 97 N CA 0.000 52.917 53.050 -0.221 0.000 0.885 97 N CB 0.000 38.330 38.487 -0.262 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667