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_A 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 0.000 177.668 177.584 0.140 0.000 1.274 2 A CA 0.000 52.104 52.037 0.112 0.000 0.836 2 A CB 0.000 19.063 19.000 0.105 0.000 0.831 3 I N 1.802 122.506 120.570 0.223 0.000 2.395 3 I HA 0.233 4.405 4.170 0.004 0.000 0.289 3 I C -0.174 176.055 176.117 0.185 0.000 1.023 3 I CA -0.298 61.137 61.300 0.225 0.000 1.350 3 I CB 1.237 39.449 38.000 0.353 0.000 1.409 3 I HN 0.663 nan 8.210 nan 0.000 0.507 4 D N 5.588 126.011 120.400 0.038 0.000 2.325 4 D HA 0.018 4.660 4.640 0.004 0.000 0.251 4 D C 0.840 177.010 176.300 -0.217 0.000 1.196 4 D CA 0.025 54.005 54.000 -0.034 0.000 0.866 4 D CB 1.723 42.508 40.800 -0.025 0.000 1.101 4 D HN 0.336 nan 8.370 nan 0.000 0.476 5 V N 5.332 125.043 119.914 -0.339 0.000 2.469 5 V HA -0.218 3.905 4.120 0.004 0.000 0.251 5 V C 2.043 177.991 176.094 -0.244 0.000 1.064 5 V CA 1.641 63.581 62.300 -0.601 0.000 1.066 5 V CB -0.321 31.267 31.823 -0.391 0.000 0.667 5 V HN 0.648 nan 8.190 nan 0.000 0.461 6 L N -0.319 120.833 121.223 -0.119 0.000 2.376 6 L HA -0.059 4.284 4.340 0.004 0.000 0.219 6 L C 2.001 178.828 176.870 -0.071 0.000 1.133 6 L CA 1.110 55.926 54.840 -0.040 0.000 0.816 6 L CB -0.600 41.443 42.059 -0.027 0.000 0.933 6 L HN 0.334 nan 8.230 nan 0.000 0.449 7 D N -0.659 119.676 120.400 -0.108 0.000 2.317 7 D HA -0.056 4.586 4.640 0.004 0.000 0.211 7 D C 2.128 178.352 176.300 -0.126 0.000 0.966 7 D CA 0.778 54.720 54.000 -0.097 0.000 0.876 7 D CB 0.472 41.226 40.800 -0.078 0.000 0.927 7 D HN 0.163 nan 8.370 nan 0.000 0.519 8 V N 0.189 119.991 119.914 -0.187 0.000 2.581 8 V HA 0.135 4.258 4.120 0.004 0.000 0.240 8 V C 1.007 176.983 176.094 -0.197 0.000 1.054 8 V CA 0.637 62.813 62.300 -0.205 0.000 1.076 8 V CB 0.712 32.346 31.823 -0.314 0.000 0.748 8 V HN -0.001 nan 8.190 nan 0.000 0.474 9 I N 0.592 121.040 120.570 -0.203 0.000 2.548 9 I HA 0.316 4.488 4.170 0.004 0.000 0.287 9 I C 0.073 176.080 176.117 -0.184 0.000 1.103 9 I CA -0.279 60.833 61.300 -0.313 0.000 1.049 9 I CB 2.231 39.823 38.000 -0.680 0.000 1.232 9 I HN 0.175 nan 8.210 nan 0.000 0.429 10 S N 5.075 120.680 115.700 -0.158 0.000 2.589 10 S HA 0.170 4.643 4.470 0.004 0.000 0.265 10 S C 0.972 175.603 174.600 0.051 0.000 1.342 10 S CA -0.543 57.630 58.200 -0.045 0.000 1.005 10 S CB 1.177 64.343 63.200 -0.057 0.000 0.909 10 S HN 0.619 nan 8.310 nan 0.000 0.555 11 L N 2.079 123.355 121.223 0.088 0.000 2.042 11 L HA -0.090 4.252 4.340 0.004 0.000 0.210 11 L C 2.734 179.656 176.870 0.086 0.000 1.076 11 L CA 2.584 57.495 54.840 0.118 0.000 0.749 11 L CB -1.530 40.560 42.059 0.051 0.000 0.893 11 L HN 1.031 nan 8.230 nan 0.000 0.432 12 S N -1.410 114.308 115.700 0.030 0.000 2.402 12 S HA -0.167 4.306 4.470 0.004 0.000 0.229 12 S C 2.079 176.669 174.600 -0.018 0.000 1.021 12 S CA 1.289 59.498 58.200 0.015 0.000 0.974 12 S CB -0.863 62.336 63.200 -0.002 0.000 0.800 12 S HN 0.495 nan 8.310 nan 0.000 0.484 13 L N -0.510 120.662 121.223 -0.084 0.000 2.093 13 L HA 0.022 4.365 4.340 0.004 0.000 0.208 13 L C 2.481 179.221 176.870 -0.215 0.000 1.085 13 L CA 1.390 56.127 54.840 -0.172 0.000 0.755 13 L CB -0.580 41.315 42.059 -0.274 0.000 0.904 13 L HN 0.269 nan 8.230 nan 0.000 0.435 14 F N 0.557 120.377 119.950 -0.217 0.000 2.095 14 F HA -0.280 4.248 4.527 0.002 0.000 0.298 14 F C 2.528 178.253 175.800 -0.126 0.000 1.104 14 F CA 1.501 59.267 58.000 -0.390 0.000 1.232 14 F CB -0.199 38.359 39.000 -0.736 0.000 0.987 14 F HN -0.067 nan 8.300 nan 0.000 0.475 15 K N -0.133 120.349 120.400 0.137 0.000 2.148 15 K HA -0.189 4.134 4.320 0.004 0.000 0.204 15 K C 1.940 178.606 176.600 0.110 0.000 1.050 15 K CA 1.309 57.691 56.287 0.159 0.000 0.942 15 K CB -0.257 32.348 32.500 0.175 0.000 0.724 15 K HN 0.379 nan 8.250 nan 0.000 0.446 16 Q N 0.375 120.208 119.800 0.054 0.000 2.119 16 Q HA -0.215 4.128 4.340 0.004 0.000 0.201 16 Q C 2.176 178.199 176.000 0.038 0.000 0.972 16 Q CA 1.229 57.050 55.803 0.029 0.000 0.847 16 Q CB -0.039 28.694 28.738 -0.008 0.000 0.903 16 Q HN 0.210 nan 8.270 nan 0.000 0.433 17 Q N 1.437 121.266 119.800 0.048 0.000 2.112 17 Q HA -0.185 4.157 4.340 0.004 0.000 0.206 17 Q C 1.620 177.677 176.000 0.096 0.000 0.987 17 Q CA 1.746 57.599 55.803 0.083 0.000 0.858 17 Q CB -0.150 28.680 28.738 0.153 0.000 0.905 17 Q HN 0.639 nan 8.270 nan 0.000 0.420 18 I N -3.166 117.457 120.570 0.089 0.000 3.928 18 I HA 0.270 4.442 4.170 0.004 0.000 0.335 18 I C -0.609 175.526 176.117 0.030 0.000 1.325 18 I CA 0.003 61.291 61.300 -0.019 0.000 1.107 18 I CB -0.289 37.504 38.000 -0.345 0.000 1.014 18 I HN 0.058 nan 8.210 nan 0.000 0.400 19 E N 1.127 121.366 120.200 0.066 0.000 2.297 19 E HA -0.274 4.078 4.350 0.004 0.000 0.228 19 E C -0.459 176.215 176.600 0.123 0.000 1.213 19 E CA 0.286 56.732 56.400 0.076 0.000 0.712 19 E CB -1.577 28.160 29.700 0.061 0.000 1.202 19 E HN 0.595 nan 8.360 nan 0.000 0.376 20 F N 0.939 120.857 119.950 -0.054 0.000 2.388 20 F HA 0.240 4.768 4.527 0.003 0.000 0.358 20 F C 0.651 176.448 175.800 -0.005 0.000 1.122 20 F CA -0.693 57.283 58.000 -0.040 0.000 1.056 20 F CB 0.856 39.762 39.000 -0.158 0.000 1.155 20 F HN -0.102 nan 8.300 nan 0.000 0.461 21 E N 4.630 124.584 120.200 -0.410 0.000 2.815 21 E HA 0.156 4.509 4.350 0.004 0.000 0.211 21 E C -0.764 175.629 176.600 -0.345 0.000 1.004 21 E CA -0.086 56.156 56.400 -0.264 0.000 1.173 21 E CB 0.539 30.150 29.700 -0.148 0.000 1.163 21 E HN 0.669 nan 8.360 nan 0.000 0.449 22 E N -0.129 119.736 120.200 -0.558 0.000 2.392 22 E HA 0.241 4.594 4.350 0.004 0.000 0.269 22 E C -0.415 176.133 176.600 -0.087 0.000 0.924 22 E CA -0.616 55.575 56.400 -0.349 0.000 0.784 22 E CB 1.421 30.843 29.700 -0.463 0.000 1.292 22 E HN -0.091 nan 8.360 nan 0.000 0.447 23 D N 0.251 120.653 120.400 0.002 0.000 2.433 23 D HA -0.020 4.623 4.640 0.004 0.000 0.211 23 D C 0.076 176.437 176.300 0.101 0.000 1.114 23 D CA 0.312 54.352 54.000 0.067 0.000 0.837 23 D CB 0.350 41.168 40.800 0.030 0.000 0.984 23 D HN 0.414 nan 8.370 nan 0.000 0.505 24 D N -0.491 119.983 120.400 0.125 0.000 2.328 24 D HA -0.004 4.638 4.640 0.004 0.000 0.221 24 D C 0.941 177.336 176.300 0.158 0.000 1.072 24 D CA -0.019 54.052 54.000 0.117 0.000 0.850 24 D CB 0.278 41.131 40.800 0.089 0.000 0.922 24 D HN -0.091 nan 8.370 nan 0.000 0.516 25 R N 0.472 121.116 120.500 0.240 0.000 2.659 25 R HA 0.145 4.488 4.340 0.004 0.000 0.418 25 R C 0.101 176.469 176.300 0.113 0.000 1.076 25 R CA -0.258 55.951 56.100 0.182 0.000 1.093 25 R CB 0.412 30.849 30.300 0.229 0.000 1.400 25 R HN 0.021 nan 8.270 nan 0.000 0.583 26 D N 1.260 121.722 120.400 0.104 0.000 2.144 26 D HA -0.183 4.459 4.640 0.004 0.000 0.199 26 D C 1.571 177.873 176.300 0.003 0.000 0.984 26 D CA 1.227 55.264 54.000 0.063 0.000 0.834 26 D CB 0.392 41.224 40.800 0.054 0.000 0.955 26 D HN 0.370 nan 8.370 nan 0.000 0.465 27 E N -0.220 119.972 120.200 -0.013 0.000 2.072 27 E HA -0.138 4.214 4.350 0.004 0.000 0.191 27 E C 2.105 178.638 176.600 -0.111 0.000 0.985 27 E CA 0.303 56.674 56.400 -0.048 0.000 0.801 27 E CB -0.006 29.673 29.700 -0.036 0.000 0.750 27 E HN 0.088 nan 8.360 nan 0.000 0.452 28 L N 1.032 122.167 121.223 -0.147 0.000 2.027 28 L HA -0.132 4.210 4.340 0.004 0.000 0.206 28 L C 2.113 178.701 176.870 -0.470 0.000 1.074 28 L CA 1.480 56.121 54.840 -0.332 0.000 0.745 28 L CB -0.297 41.578 42.059 -0.306 0.000 0.898 28 L HN 0.181 nan 8.230 nan 0.000 0.433 29 I N -0.886 119.570 120.570 -0.189 0.000 2.264 29 I HA -0.317 3.856 4.170 0.004 0.000 0.248 29 I C 2.188 178.303 176.117 -0.004 0.000 1.111 29 I CA 1.706 63.033 61.300 0.045 0.000 1.382 29 I CB -0.637 37.441 38.000 0.129 0.000 1.060 29 I HN 0.312 nan 8.210 nan 0.000 0.418 30 T N 1.216 115.710 114.554 -0.099 0.000 2.746 30 T HA -0.196 4.156 4.350 0.004 0.000 0.267 30 T C 1.960 176.592 174.700 -0.112 0.000 1.039 30 T CA 1.223 63.242 62.100 -0.134 0.000 1.142 30 T CB -0.327 68.487 68.868 -0.090 0.000 0.866 30 T HN 0.318 nan 8.240 nan 0.000 0.444 31 L N -0.240 120.908 121.223 -0.125 0.000 2.017 31 L HA -0.156 4.187 4.340 0.004 0.000 0.208 31 L C 2.330 179.219 176.870 0.031 0.000 1.073 31 L CA 1.621 56.410 54.840 -0.086 0.000 0.745 31 L CB -0.355 41.609 42.059 -0.158 0.000 0.894 31 L HN 0.236 nan 8.230 nan 0.000 0.432 32 Y N 0.007 120.340 120.300 0.056 0.000 2.181 32 Y HA -0.205 4.349 4.550 0.007 0.000 0.288 32 Y C 2.662 178.667 175.900 0.174 0.000 1.146 32 Y CA 0.706 58.871 58.100 0.109 0.000 1.164 32 Y CB -1.423 37.089 38.460 0.086 0.000 0.982 32 Y HN 0.289 nan 8.280 nan 0.000 0.515 33 A N 0.053 122.962 122.820 0.147 0.000 1.877 33 A HA -0.258 4.065 4.320 0.004 0.000 0.216 33 A C 2.183 179.729 177.584 -0.063 0.000 1.186 33 A CA 1.901 53.698 52.037 -0.399 0.000 0.620 33 A CB -0.788 17.451 19.000 -1.269 0.000 0.822 33 A HN 0.544 nan 8.150 nan 0.000 0.443 34 Q N -0.684 119.118 119.800 0.004 0.000 2.084 34 Q HA -0.092 4.251 4.340 0.004 0.000 0.202 34 Q C 2.443 178.565 176.000 0.204 0.000 0.978 34 Q CA 1.345 57.221 55.803 0.122 0.000 0.844 34 Q CB -0.400 28.384 28.738 0.076 0.000 0.898 34 Q HN 0.684 nan 8.270 nan 0.000 0.426 35 A N 1.259 124.189 122.820 0.184 0.000 1.877 35 A HA -0.139 4.184 4.320 0.004 0.000 0.216 35 A C 2.326 180.058 177.584 0.246 0.000 1.186 35 A CA 1.645 53.800 52.037 0.198 0.000 0.620 35 A CB -0.850 18.259 19.000 0.183 0.000 0.822 35 A HN 0.399 nan 8.150 nan 0.000 0.443 36 A N -1.219 121.765 122.820 0.273 0.000 1.877 36 A HA -0.055 4.268 4.320 0.004 0.000 0.216 36 A C 2.057 179.870 177.584 0.382 0.000 1.186 36 A CA 1.708 53.937 52.037 0.321 0.000 0.620 36 A CB -0.745 18.476 19.000 0.368 0.000 0.822 36 A HN 0.629 nan 8.150 nan 0.000 0.443 37 F N 1.174 121.246 119.950 0.204 0.000 2.102 37 F HA -0.163 4.367 4.527 0.005 0.000 0.298 37 F C 1.911 177.821 175.800 0.182 0.000 1.105 37 F CA 1.971 60.082 58.000 0.185 0.000 1.239 37 F CB -0.521 38.566 39.000 0.145 0.000 0.991 37 F HN 0.367 nan 8.300 nan 0.000 0.474 38 D N -1.021 119.476 120.400 0.162 0.000 2.104 38 D HA -0.302 4.340 4.640 0.004 0.000 0.194 38 D C 2.229 178.575 176.300 0.076 0.000 0.994 38 D CA 1.746 55.777 54.000 0.052 0.000 0.830 38 D CB -0.702 40.176 40.800 0.131 0.000 0.959 38 D HN 0.423 nan 8.370 nan 0.000 0.452 39 Y N 0.849 121.191 120.300 0.070 0.000 2.097 39 Y HA -0.133 4.418 4.550 0.003 0.000 0.282 39 Y C 1.330 177.299 175.900 0.116 0.000 1.152 39 Y CA 0.939 59.096 58.100 0.095 0.000 1.136 39 Y CB -0.576 37.943 38.460 0.099 0.000 0.975 39 Y HN 0.063 nan 8.280 nan 0.000 0.498 43 W N 0.891 122.022 121.300 -0.283 0.000 2.338 43 W HA -0.193 4.469 4.660 0.003 0.000 0.304 43 W C 1.569 178.001 176.519 -0.145 0.000 1.212 43 W CA 2.121 59.309 57.345 -0.261 0.000 1.264 43 W CB -0.111 29.105 29.460 -0.406 0.000 1.142 43 W HN 0.221 nan 8.180 nan 0.000 0.512 44 C N -0.560 118.888 119.300 0.247 0.000 2.440 44 C HA -0.124 4.339 4.460 0.004 0.000 0.278 44 C C 0.894 175.800 174.990 -0.140 0.000 1.295 44 C CA 1.206 60.314 59.018 0.151 0.000 1.738 44 C CB -1.402 26.511 27.740 0.288 0.000 1.987 44 C HN 0.540 nan 8.230 nan 0.000 0.492 45 D N 0.373 120.674 120.400 -0.165 0.000 2.699 45 D HA -0.189 4.454 4.640 0.004 0.000 0.239 45 D C -0.374 175.738 176.300 -0.314 0.000 1.136 45 D CA 0.661 54.529 54.000 -0.220 0.000 0.668 45 D CB -0.669 39.999 40.800 -0.220 0.000 1.060 45 D HN 0.571 nan 8.370 nan 0.000 0.429 46 E N -0.017 119.893 120.200 -0.482 0.000 2.121 46 E HA 0.397 4.750 4.350 0.004 0.000 0.255 46 E C -1.911 174.350 176.600 -0.566 0.000 0.906 46 E CA -2.116 53.848 56.400 -0.726 0.000 0.745 46 E CB 1.203 29.967 29.700 -1.561 0.000 1.155 46 E HN 0.050 nan 8.360 nan 0.000 0.424 47 P HA -0.039 nan 4.420 nan 0.000 0.222 47 P C 0.628 177.843 177.300 -0.141 0.000 1.147 47 P CA 0.868 63.857 63.100 -0.184 0.000 0.790 47 P CB 0.352 31.972 31.700 -0.133 0.000 0.780 48 A N -1.639 121.050 122.820 -0.219 0.000 2.168 48 A HA -0.069 4.253 4.320 0.004 0.000 0.215 48 A C 0.420 178.064 177.584 0.099 0.000 1.152 48 A CA 0.241 52.230 52.037 -0.080 0.000 0.716 48 A CB -0.932 18.017 19.000 -0.086 0.000 0.794 48 A HN 0.153 nan 8.150 nan 0.000 0.465 49 W N 1.304 122.610 121.300 0.010 0.000 2.497 49 W HA 0.359 5.021 4.660 0.002 0.000 0.354 49 W C 0.361 176.900 176.519 0.034 0.000 1.111 49 W CA -0.959 56.400 57.345 0.022 0.000 1.510 49 W CB 0.083 29.559 29.460 0.027 0.000 1.466 49 W HN 0.198 nan 8.180 nan 0.000 0.409 50 K N 1.803 122.341 120.400 0.229 0.000 2.276 50 K HA 0.094 4.416 4.320 0.004 0.000 0.198 50 K C 0.730 177.409 176.600 0.131 0.000 1.052 50 K CA 0.548 56.921 56.287 0.144 0.000 0.984 50 K CB -0.036 32.522 32.500 0.097 0.000 0.836 50 K HN 0.295 nan 8.250 nan 0.000 0.490 51 V N -3.727 116.261 119.914 0.123 0.000 3.074 51 V HA 0.654 4.777 4.120 0.004 0.000 0.314 51 V C 1.255 177.390 176.094 0.068 0.000 1.117 51 V CA -0.532 61.819 62.300 0.085 0.000 1.014 51 V CB 1.492 33.345 31.823 0.050 0.000 1.057 51 V HN 0.008 nan 8.190 nan 0.000 0.438 52 A N 1.659 124.500 122.820 0.034 0.000 1.915 52 A HA -0.169 4.154 4.320 0.004 0.000 0.220 52 A C 2.239 179.791 177.584 -0.054 0.000 1.198 52 A CA 3.332 55.359 52.037 -0.017 0.000 0.647 52 A CB -1.245 17.723 19.000 -0.053 0.000 0.825 52 A HN 2.025 nan 8.150 nan 0.000 0.456 53 A N -0.708 122.086 122.820 -0.043 0.000 2.125 53 A HA -0.145 4.177 4.320 0.004 0.000 0.219 53 A C 1.553 179.085 177.584 -0.087 0.000 1.156 53 A CA 1.778 53.778 52.037 -0.061 0.000 0.671 53 A CB -0.509 18.470 19.000 -0.035 0.000 0.794 53 A HN 0.509 nan 8.150 nan 0.000 0.459 54 D N -0.055 120.299 120.400 -0.076 0.000 2.317 54 D HA 0.008 4.650 4.640 0.004 0.000 0.211 54 D C 0.493 176.515 176.300 -0.463 0.000 0.966 54 D CA 0.314 54.242 54.000 -0.121 0.000 0.876 54 D CB -0.119 40.724 40.800 0.071 0.000 0.927 54 D HN 0.292 nan 8.370 nan 0.000 0.519 55 I N 3.275 123.561 120.570 -0.473 0.000 2.517 55 I HA 0.102 4.274 4.170 0.004 0.000 0.285 55 I C -1.975 173.774 176.117 -0.612 0.000 1.106 55 I CA -2.138 58.711 61.300 -0.752 0.000 1.402 55 I CB -0.368 37.418 38.000 -0.357 0.000 1.399 55 I HN -0.247 nan 8.210 nan 0.000 0.535 56 P HA 0.188 nan 4.420 nan 0.000 0.272 56 P C 0.544 177.648 177.300 -0.328 0.000 1.230 56 P CA -0.356 62.425 63.100 -0.530 0.000 0.788 56 P CB 0.825 31.984 31.700 -0.903 0.000 0.949 57 A N 1.871 124.591 122.820 -0.166 0.000 1.930 57 A HA -0.077 4.246 4.320 0.004 0.000 0.217 57 A C 2.114 179.676 177.584 -0.038 0.000 1.175 57 A CA 1.947 53.931 52.037 -0.089 0.000 0.627 57 A CB -1.606 17.366 19.000 -0.046 0.000 0.815 57 A HN 0.558 nan 8.150 nan 0.000 0.443 58 A N -0.475 122.363 122.820 0.031 0.000 1.933 58 A HA 0.008 4.330 4.320 0.004 0.000 0.218 58 A C 2.194 179.826 177.584 0.081 0.000 1.175 58 A CA 1.746 53.843 52.037 0.101 0.000 0.628 58 A CB -0.837 18.302 19.000 0.232 0.000 0.814 58 A HN 0.380 nan 8.150 nan 0.000 0.444 59 V N 0.488 120.417 119.914 0.026 0.000 2.343 59 V HA -0.271 3.851 4.120 0.004 0.000 0.247 59 V C 2.398 178.510 176.094 0.029 0.000 1.051 59 V CA 2.227 64.542 62.300 0.026 0.000 1.036 59 V CB -0.700 31.066 31.823 -0.094 0.000 0.654 59 V HN 0.544 nan 8.190 nan 0.000 0.451 60 K N 0.497 120.878 120.400 -0.032 0.000 2.063 60 K HA -0.144 4.179 4.320 0.004 0.000 0.208 60 K C 2.290 178.885 176.600 -0.009 0.000 1.048 60 K CA 1.584 57.853 56.287 -0.030 0.000 0.928 60 K CB -0.717 31.723 32.500 -0.100 0.000 0.713 60 K HN 0.559 nan 8.250 nan 0.000 0.442 61 G N 1.508 110.308 108.800 -0.000 0.000 2.440 61 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 61 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 61 G C 1.689 176.621 174.900 0.054 0.000 1.154 61 G CA 1.049 46.159 45.100 0.017 0.000 0.767 61 G HN 0.368 nan 8.290 nan 0.000 0.552 62 A N 0.134 122.997 122.820 0.072 0.000 1.898 62 A HA 0.086 4.409 4.320 0.004 0.000 0.216 62 A C 2.609 180.281 177.584 0.146 0.000 1.181 62 A CA 1.793 53.884 52.037 0.089 0.000 0.620 62 A CB -0.679 18.365 19.000 0.072 0.000 0.819 62 A HN 0.262 nan 8.150 nan 0.000 0.442 63 V N 0.265 120.288 119.914 0.182 0.000 2.332 63 V HA -0.299 3.823 4.120 0.004 0.000 0.248 63 V C 2.577 178.867 176.094 0.327 0.000 1.055 63 V CA 2.084 64.555 62.300 0.284 0.000 1.038 63 V CB -0.837 31.189 31.823 0.340 0.000 0.651 63 V HN 0.574 nan 8.190 nan 0.000 0.450 64 L N -0.947 120.400 121.223 0.206 0.000 2.046 64 L HA -0.200 4.143 4.340 0.004 0.000 0.208 64 L C 2.410 179.453 176.870 0.287 0.000 1.077 64 L CA 1.522 56.502 54.840 0.232 0.000 0.747 64 L CB -0.523 41.563 42.059 0.046 0.000 0.896 64 L HN 0.301 nan 8.230 nan 0.000 0.432 65 L N -1.158 120.172 121.223 0.179 0.000 2.046 65 L HA -0.191 4.151 4.340 0.004 0.000 0.208 65 L C 2.488 179.435 176.870 0.128 0.000 1.077 65 L CA 0.872 55.792 54.840 0.132 0.000 0.747 65 L CB -0.522 41.589 42.059 0.086 0.000 0.896 65 L HN 0.048 nan 8.230 nan 0.000 0.432 66 V N -0.413 119.593 119.914 0.154 0.000 2.358 66 V HA -0.302 3.820 4.120 0.004 0.000 0.246 66 V C 2.223 178.389 176.094 0.119 0.000 1.047 66 V CA 1.872 64.236 62.300 0.107 0.000 1.035 66 V CB -0.638 31.267 31.823 0.138 0.000 0.658 66 V HN 0.392 nan 8.190 nan 0.000 0.452 67 F N 1.976 121.993 119.950 0.111 0.000 2.069 67 F HA -0.186 4.345 4.527 0.006 0.000 0.298 67 F C 2.287 178.111 175.800 0.040 0.000 1.113 67 F CA 1.816 59.879 58.000 0.105 0.000 1.214 67 F CB -0.650 38.501 39.000 0.251 0.000 0.978 67 F HN 0.060 nan 8.300 nan 0.000 0.474 68 A N -0.309 122.446 122.820 -0.108 0.000 1.933 68 A HA -0.138 4.185 4.320 0.004 0.000 0.218 68 A C 1.187 178.624 177.584 -0.244 0.000 1.175 68 A CA 1.249 53.138 52.037 -0.246 0.000 0.628 68 A CB -1.226 17.790 19.000 0.027 0.000 0.814 68 A HN 0.564 nan 8.150 nan 0.000 0.444 72 E N 0.197 120.116 120.200 -0.469 0.000 2.250 72 E HA 0.092 4.444 4.350 0.004 0.000 0.192 72 E C -0.345 175.880 176.600 -0.626 0.000 0.986 72 E CA 0.848 56.906 56.400 -0.571 0.000 0.849 72 E CB -0.120 29.148 29.700 -0.720 0.000 0.797 72 E HN 0.553 nan 8.360 nan 0.000 0.482 73 H N 0.169 119.098 119.070 -0.236 0.000 2.786 73 H HA 0.349 4.908 4.556 0.005 0.000 0.284 73 H C 0.770 175.969 175.328 -0.215 0.000 1.104 73 H CA -0.418 55.518 56.048 -0.188 0.000 1.339 73 H CB 0.998 30.671 29.762 -0.148 0.000 1.427 73 H HN -0.164 nan 8.280 nan 0.000 0.497 74 R N 1.137 121.577 120.500 -0.101 0.000 2.312 74 R HA 0.059 4.402 4.340 0.004 0.000 0.205 74 R C 0.217 176.477 176.300 -0.066 0.000 0.904 74 R CA 0.232 56.260 56.100 -0.120 0.000 1.052 74 R CB 0.424 30.646 30.300 -0.129 0.000 1.014 74 R HN 0.538 nan 8.270 nan 0.000 0.503 75 T N -3.525 111.000 114.554 -0.049 0.000 2.885 75 T HA 0.564 4.917 4.350 0.004 0.000 0.285 75 T C 0.986 175.658 174.700 -0.045 0.000 1.019 75 T CA -0.490 61.586 62.100 -0.041 0.000 1.010 75 T CB 2.416 71.261 68.868 -0.037 0.000 1.022 75 T HN -0.028 nan 8.240 nan 0.000 0.466 76 A N 1.526 124.323 122.820 -0.039 0.000 2.067 76 A HA 0.113 4.436 4.320 0.004 0.000 0.219 76 A C 0.962 178.517 177.584 -0.048 0.000 1.158 76 A CA 0.813 52.825 52.037 -0.041 0.000 0.661 76 A CB -0.408 18.574 19.000 -0.029 0.000 0.801 76 A HN 0.847 nan 8.150 nan 0.000 0.452 77 Q N -0.714 119.058 119.800 -0.047 0.000 2.423 77 Q HA 0.569 4.912 4.340 0.004 0.000 0.278 77 Q C -1.057 174.908 176.000 -0.058 0.000 1.097 77 Q CA -0.505 55.266 55.803 -0.054 0.000 0.809 77 Q CB 2.289 31.001 28.738 -0.043 0.000 1.391 77 Q HN 0.385 nan 8.270 nan 0.000 0.428 78 S N -0.361 115.296 115.700 -0.071 0.000 2.595 78 S HA 0.369 4.842 4.470 0.004 0.000 0.281 78 S C -0.109 174.453 174.600 -0.063 0.000 1.117 78 S CA -0.811 57.349 58.200 -0.067 0.000 0.873 78 S CB 1.584 64.734 63.200 -0.085 0.000 1.108 78 S HN 0.591 nan 8.310 nan 0.000 0.477 79 E N 0.272 120.443 120.200 -0.048 0.000 2.285 79 E HA 0.082 4.435 4.350 0.004 0.000 0.194 79 E C 0.746 177.318 176.600 -0.047 0.000 0.997 79 E CA 0.696 57.072 56.400 -0.040 0.000 0.845 79 E CB -0.201 29.483 29.700 -0.026 0.000 0.782 79 E HN 0.638 nan 8.360 nan 0.000 0.491 80 V N -0.424 119.455 119.914 -0.060 0.000 2.483 80 V HA 0.350 4.473 4.120 0.004 0.000 0.295 80 V C -0.115 175.894 176.094 -0.142 0.000 1.035 80 V CA -1.411 60.847 62.300 -0.071 0.000 0.896 80 V CB 1.639 33.440 31.823 -0.037 0.000 0.986 80 V HN -0.109 nan 8.190 nan 0.000 0.447 81 Q N 3.187 122.876 119.800 -0.185 0.000 2.315 81 Q HA 0.315 4.657 4.340 0.004 0.000 0.289 81 Q C -0.829 174.860 176.000 -0.517 0.000 1.044 81 Q CA 0.481 56.064 55.803 -0.366 0.000 0.920 81 Q CB 0.562 29.021 28.738 -0.465 0.000 1.214 81 Q HN 0.842 nan 8.270 nan 0.000 0.392 82 L N 4.638 125.552 121.223 -0.515 0.000 2.325 82 L HA 0.392 4.735 4.340 0.004 0.000 0.279 82 L C -0.903 175.607 176.870 -0.599 0.000 1.054 82 L CA -0.847 53.706 54.840 -0.479 0.000 0.804 82 L CB 0.702 42.536 42.059 -0.375 0.000 1.200 82 L HN 0.708 nan 8.230 nan 0.000 0.436 83 Y N 0.801 121.044 120.300 -0.095 0.000 2.364 83 Y HA 0.252 4.805 4.550 0.004 0.000 0.340 83 Y C 0.336 176.204 175.900 -0.053 0.000 0.975 83 Y CA -0.748 57.317 58.100 -0.059 0.000 1.089 83 Y CB 1.326 39.761 38.460 -0.041 0.000 1.192 83 Y HN 0.478 nan 8.280 nan 0.000 0.454 84 E N 2.556 122.812 120.200 0.093 0.000 2.415 84 E HA -0.072 4.280 4.350 0.004 0.000 0.263 84 E C -0.549 176.086 176.600 0.059 0.000 0.995 84 E CA -0.155 56.273 56.400 0.045 0.000 0.915 84 E CB 0.535 30.253 29.700 0.031 0.000 0.951 84 E HN 0.577 nan 8.360 nan 0.000 0.449 85 N N 3.140 121.864 118.700 0.040 0.000 2.420 85 N HA 0.106 4.848 4.740 0.004 0.000 0.249 85 N C 0.166 175.687 175.510 0.018 0.000 1.033 85 N CA 0.120 53.191 53.050 0.035 0.000 0.944 85 N CB 1.355 39.865 38.487 0.040 0.000 1.113 85 N HN 0.474 nan 8.380 nan 0.000 0.502 86 A N 3.896 126.723 122.820 0.013 0.000 2.070 86 A HA -0.040 4.283 4.320 0.004 0.000 0.220 86 A C 2.051 179.633 177.584 -0.003 0.000 1.159 86 A CA 1.603 53.641 52.037 0.001 0.000 0.656 86 A CB -0.728 18.269 19.000 -0.005 0.000 0.800 86 A HN 0.772 nan 8.150 nan 0.000 0.453 87 A N 0.162 122.986 122.820 0.006 0.000 1.908 87 A HA 0.084 4.407 4.320 0.004 0.000 0.218 87 A C 2.508 180.097 177.584 0.009 0.000 1.181 87 A CA 2.164 54.208 52.037 0.012 0.000 0.627 87 A CB -1.066 17.946 19.000 0.020 0.000 0.818 87 A HN 1.076 nan 8.150 nan 0.000 0.445 88 A N 0.704 123.526 122.820 0.002 0.000 1.859 88 A HA -0.236 4.087 4.320 0.004 0.000 0.217 88 A C 1.976 179.516 177.584 -0.073 0.000 1.198 88 A CA 2.394 54.424 52.037 -0.013 0.000 0.629 88 A CB -0.731 18.265 19.000 -0.007 0.000 0.830 88 A HN 0.765 nan 8.150 nan 0.000 0.446 89 E N 0.377 120.515 120.200 -0.103 0.000 2.150 89 E HA -0.094 4.259 4.350 0.004 0.000 0.193 89 E C 1.296 177.861 176.600 -0.059 0.000 0.985 89 E CA 0.547 56.829 56.400 -0.196 0.000 0.814 89 E CB -0.258 29.369 29.700 -0.121 0.000 0.752 89 E HN 0.601 nan 8.360 nan 0.000 0.466 94 I N 1.168 121.940 120.570 0.336 0.000 2.700 94 I HA -0.127 4.046 4.170 0.004 0.000 0.261 94 I C 0.899 176.906 176.117 -0.183 0.000 1.219 94 I CA 1.997 63.349 61.300 0.087 0.000 1.463 94 I CB -0.549 37.497 38.000 0.076 0.000 1.092 94 I HN 0.293 nan 8.210 nan 0.000 0.452 95 H N -1.678 117.501 119.070 0.181 0.000 2.649 95 H HA 0.320 4.880 4.556 0.006 0.000 0.258 95 H C 0.571 175.988 175.328 0.148 0.000 1.165 95 H CA -0.377 55.807 56.048 0.225 0.000 1.006 95 H CB 0.282 30.297 29.762 0.422 0.000 1.743 95 H HN -0.034 nan 8.280 nan 0.000 0.609 96 R N 1.555 122.117 120.500 0.104 0.000 2.694 96 R HA 0.059 4.401 4.340 0.004 0.000 0.268 96 R C -0.024 176.174 176.300 -0.169 0.000 1.061 96 R CA 0.087 56.158 56.100 -0.048 0.000 1.133 96 R CB 0.548 30.712 30.300 -0.226 0.000 1.020 96 R HN 0.358 nan 8.270 nan 0.000 0.475 97 N N 0.000 118.566 118.700 -0.224 0.000 1.763 97 N HA 0.000 4.743 4.740 0.004 0.000 0.220 97 N CA 0.000 52.914 53.050 -0.227 0.000 0.885 97 N CB 0.000 38.327 38.487 -0.267 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667