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 1c28_1_B DATA FIRST_RESID 113 DATA SEQUENCE MYRSAFSVGL XXXXXXPNVP IRFTKIFYNQ QNHYDGSTGK FYCNIPGLYY DATA SEQUENCE FSYHITVYMK DVKVSLFKKD KXVLFTYDQY QEKXVDQASG SVLLHLEVGD DATA SEQUENCE QVWLQVYXXX XXXXXXXXXX XDSTFTGFLL YHD 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 176.014 176.300 -0.477 0.000 1.140 113 M CA 0.000 55.115 55.300 -0.308 0.000 0.988 113 M CB 0.000 32.487 32.600 -0.188 0.000 1.302 114 Y N 0.029 120.250 120.300 -0.131 0.000 2.508 114 Y HA 0.669 5.219 4.550 -0.000 0.000 0.292 114 Y C 0.754 176.688 175.900 0.055 0.000 1.038 114 Y CA 0.609 58.681 58.100 -0.046 0.000 0.969 114 Y CB 0.254 38.675 38.460 -0.067 0.000 1.388 114 Y HN 1.063 nan 8.280 nan 0.000 0.570 115 R N 0.716 121.271 120.500 0.092 0.000 2.534 115 R HA 0.646 4.985 4.340 -0.000 0.000 0.301 115 R C -1.296 175.144 176.300 0.233 0.000 0.961 115 R CA -0.338 55.838 56.100 0.126 0.000 0.871 115 R CB 1.954 32.316 30.300 0.104 0.000 1.170 115 R HN 0.334 nan 8.270 nan 0.000 0.446 116 S N 1.344 117.216 115.700 0.286 0.000 2.599 116 S HA 0.685 5.154 4.470 -0.000 0.000 0.269 116 S C -1.816 173.076 174.600 0.487 0.000 1.135 116 S CA -0.361 58.152 58.200 0.522 0.000 1.027 116 S CB 1.153 64.834 63.200 0.801 0.000 1.129 116 S HN 0.788 nan 8.310 nan 0.000 0.458 117 A N 3.223 126.353 122.820 0.516 0.000 2.610 117 A HA 0.973 5.292 4.320 -0.000 0.000 0.291 117 A C -1.590 176.366 177.584 0.620 0.000 1.086 117 A CA -0.714 51.573 52.037 0.416 0.000 0.677 117 A CB 1.046 20.148 19.000 0.169 0.000 1.278 117 A HN 1.781 nan 8.150 nan 0.000 0.414 118 F N -1.394 118.724 119.950 0.281 0.000 2.719 118 F HA 0.840 5.367 4.527 -0.000 0.000 0.309 118 F C -0.793 175.050 175.800 0.072 0.000 1.138 118 F CA -0.418 57.738 58.000 0.259 0.000 0.943 118 F CB 1.276 40.376 39.000 0.166 0.000 1.304 118 F HN 0.921 nan 8.300 nan 0.000 0.445 119 S N 2.179 117.988 115.700 0.183 0.000 2.668 119 S HA 0.788 5.258 4.470 -0.000 0.000 0.277 119 S C -1.497 173.293 174.600 0.316 0.000 1.170 119 S CA -0.129 58.109 58.200 0.064 0.000 0.994 119 S CB 1.056 64.318 63.200 0.102 0.000 1.051 119 S HN 1.800 nan 8.310 nan 0.000 0.484 120 V N 1.931 121.969 119.914 0.207 0.000 3.130 120 V HA 1.109 5.229 4.120 -0.000 0.000 0.310 120 V C 0.235 176.474 176.094 0.241 0.000 1.158 120 V CA -0.114 62.284 62.300 0.164 0.000 1.029 120 V CB 1.283 33.028 31.823 -0.131 0.000 1.057 120 V HN 1.070 nan 8.190 nan 0.000 0.436 121 G N 0.528 109.517 108.800 0.314 0.000 2.749 121 G HA2 0.805 4.764 3.960 -0.000 0.000 0.300 121 G HA3 0.805 4.764 3.960 -0.000 0.000 0.300 121 G C -2.075 173.118 174.900 0.489 0.000 1.352 121 G CA -0.615 44.791 45.100 0.510 0.000 0.789 121 G HN 0.985 nan 8.290 nan 0.000 0.509 130 N N -1.027 117.677 118.700 0.008 0.000 2.678 130 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 130 N C -0.378 175.089 175.510 -0.071 0.000 1.119 130 N CA 1.224 54.273 53.050 -0.002 0.000 0.718 130 N CB -0.708 37.803 38.487 0.039 0.000 1.060 130 N HN 0.330 nan 8.380 nan 0.000 0.552 131 V N -0.524 119.320 119.914 -0.117 0.000 3.087 131 V HA 0.484 4.603 4.120 -0.000 0.000 0.306 131 V C -2.348 173.619 176.094 -0.213 0.000 1.187 131 V CA -1.662 60.536 62.300 -0.169 0.000 0.999 131 V CB 2.481 34.219 31.823 -0.141 0.000 1.049 131 V HN -0.230 nan 8.190 nan 0.000 0.431 132 P HA 0.272 nan 4.420 nan 0.000 0.266 132 P C -0.642 176.547 177.300 -0.186 0.000 1.195 132 P CA 0.266 63.170 63.100 -0.327 0.000 0.768 132 P CB 0.274 31.533 31.700 -0.735 0.000 0.838 133 I N 3.780 124.273 120.570 -0.128 0.000 2.379 133 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 133 I C 1.145 177.094 176.117 -0.279 0.000 1.063 133 I CA -0.006 61.114 61.300 -0.300 0.000 1.351 133 I CB 0.184 37.867 38.000 -0.529 0.000 1.410 133 I HN 0.113 nan 8.210 nan 0.000 0.505 134 R N 6.613 126.988 120.500 -0.210 0.000 2.325 134 R HA 0.242 4.582 4.340 -0.000 0.000 0.323 134 R C -0.992 175.302 176.300 -0.011 0.000 1.177 134 R CA -0.324 55.758 56.100 -0.031 0.000 1.018 134 R CB 0.073 30.357 30.300 -0.026 0.000 1.070 134 R HN 0.375 nan 8.270 nan 0.000 0.495 135 F N 1.271 121.401 119.950 0.301 0.000 2.471 135 F HA 0.030 4.557 4.527 -0.000 0.000 0.365 135 F C 1.938 177.881 175.800 0.237 0.000 1.095 135 F CA 0.010 58.158 58.000 0.246 0.000 1.174 135 F CB 1.182 40.336 39.000 0.257 0.000 1.105 135 F HN 0.456 nan 8.300 nan 0.000 0.535 136 T N -1.063 113.653 114.554 0.269 0.000 3.040 136 T HA 0.023 4.373 4.350 -0.000 0.000 0.252 136 T C 0.831 175.586 174.700 0.091 0.000 1.064 136 T CA -0.222 61.982 62.100 0.172 0.000 1.110 136 T CB -0.048 68.875 68.868 0.091 0.000 0.921 136 T HN 0.366 nan 8.240 nan 0.000 0.480 137 K N 2.174 122.594 120.400 0.035 0.000 2.278 137 K HA 0.204 4.524 4.320 -0.000 0.000 0.289 137 K C -0.730 175.661 176.600 -0.348 0.000 1.080 137 K CA -0.488 55.687 56.287 -0.187 0.000 0.934 137 K CB -0.030 32.321 32.500 -0.249 0.000 1.093 137 K HN 0.200 nan 8.250 nan 0.000 0.459 138 I N 6.956 127.381 120.570 -0.243 0.000 2.291 138 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 138 I C 0.437 176.443 176.117 -0.185 0.000 1.064 138 I CA -0.124 61.097 61.300 -0.132 0.000 1.269 138 I CB -0.118 37.897 38.000 0.025 0.000 1.418 138 I HN 0.654 nan 8.210 nan 0.000 0.485 139 F N 5.525 125.549 119.950 0.123 0.000 2.387 139 F HA 0.044 4.571 4.527 -0.000 0.000 0.294 139 F C 0.556 176.475 175.800 0.198 0.000 1.093 139 F CA 0.409 58.485 58.000 0.126 0.000 1.420 139 F CB 0.096 39.156 39.000 0.098 0.000 1.086 139 F HN 0.345 nan 8.300 nan 0.000 0.531 140 Y N -0.138 120.299 120.300 0.227 0.000 2.521 140 Y HA 0.312 4.862 4.550 -0.000 0.000 0.332 140 Y C -0.708 175.310 175.900 0.197 0.000 1.121 140 Y CA -1.588 56.609 58.100 0.163 0.000 1.037 140 Y CB 1.287 39.818 38.460 0.119 0.000 1.330 140 Y HN 0.027 nan 8.280 nan 0.000 0.452 141 N N 4.209 122.713 118.700 -0.327 0.000 2.628 141 N HA -0.043 4.697 4.740 -0.000 0.000 0.235 141 N C 0.274 175.603 175.510 -0.302 0.000 1.390 141 N CA 0.031 53.042 53.050 -0.067 0.000 1.380 141 N CB 0.441 39.010 38.487 0.135 0.000 1.444 141 N HN 0.749 nan 8.380 nan 0.000 0.573 142 Q N 0.342 119.666 119.800 -0.794 0.000 2.096 142 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 142 Q C 0.892 176.768 176.000 -0.207 0.000 0.993 142 Q CA 1.985 57.502 55.803 -0.476 0.000 0.862 142 Q CB 0.078 28.552 28.738 -0.440 0.000 0.915 142 Q HN 0.539 nan 8.270 nan 0.000 0.416 143 Q N -0.114 119.581 119.800 -0.174 0.000 2.472 143 Q HA 0.024 4.364 4.340 -0.000 0.000 0.208 143 Q C -0.052 175.759 176.000 -0.315 0.000 0.958 143 Q CA 0.316 55.929 55.803 -0.317 0.000 0.932 143 Q CB 0.036 28.407 28.738 -0.612 0.000 1.007 143 Q HN 0.468 nan 8.270 nan 0.000 0.508 144 N N -0.988 117.648 118.700 -0.107 0.000 2.741 144 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 144 N C -0.138 175.450 175.510 0.130 0.000 1.112 144 N CA 0.376 53.433 53.050 0.012 0.000 0.750 144 N CB -0.790 37.685 38.487 -0.019 0.000 1.119 144 N HN 0.339 nan 8.380 nan 0.000 0.561 145 H N -1.034 118.162 119.070 0.211 0.000 2.546 145 H HA -0.000 4.555 4.556 -0.000 0.000 0.277 145 H C 0.144 175.602 175.328 0.217 0.000 1.004 145 H CA 0.675 56.827 56.048 0.173 0.000 1.231 145 H CB -0.115 29.810 29.762 0.271 0.000 1.382 145 H HN 0.479 nan 8.280 nan 0.000 0.580 146 Y N 1.790 122.243 120.300 0.254 0.000 2.341 146 Y HA 0.278 4.828 4.550 -0.000 0.000 0.340 146 Y C -0.544 175.404 175.900 0.079 0.000 0.997 146 Y CA -1.497 56.632 58.100 0.048 0.000 1.149 146 Y CB 0.733 39.013 38.460 -0.300 0.000 1.171 146 Y HN -0.132 nan 8.280 nan 0.000 0.494 147 D N 4.146 124.200 120.400 -0.576 0.000 2.373 147 D HA 0.231 4.871 4.640 -0.000 0.000 0.227 147 D C 0.973 176.788 176.300 -0.809 0.000 1.091 147 D CA 0.010 53.719 54.000 -0.485 0.000 0.840 147 D CB 1.395 42.062 40.800 -0.222 0.000 1.060 147 D HN 0.940 nan 8.370 nan 0.000 0.502 148 G N 2.076 110.541 108.800 -0.557 0.000 2.598 148 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.215 148 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.215 148 G C 1.339 176.170 174.900 -0.114 0.000 1.131 148 G CA 0.845 45.803 45.100 -0.237 0.000 0.785 148 G HN 0.512 nan 8.290 nan 0.000 0.539 149 S N 0.038 115.652 115.700 -0.144 0.000 2.470 149 S HA -0.061 4.408 4.470 -0.000 0.000 0.225 149 S C 2.117 176.653 174.600 -0.108 0.000 1.006 149 S CA 1.580 59.721 58.200 -0.098 0.000 0.934 149 S CB -0.201 62.942 63.200 -0.096 0.000 0.778 149 S HN 0.404 nan 8.310 nan 0.000 0.517 150 T N -3.726 110.747 114.554 -0.135 0.000 2.969 150 T HA 0.524 4.874 4.350 -0.000 0.000 0.250 150 T C 1.672 176.282 174.700 -0.150 0.000 1.021 150 T CA 0.729 62.746 62.100 -0.138 0.000 1.003 150 T CB -0.066 68.753 68.868 -0.081 0.000 1.040 150 T HN 1.148 nan 8.240 nan 0.000 0.492 151 G N 1.799 110.526 108.800 -0.121 0.000 2.179 151 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.260 151 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.260 151 G C -0.090 174.965 174.900 0.259 0.000 0.977 151 G CA 0.279 45.448 45.100 0.116 0.000 0.641 151 G HN 0.704 nan 8.290 nan 0.000 0.533 152 K N -0.405 120.006 120.400 0.018 0.000 2.123 152 K HA 0.652 4.972 4.320 -0.000 0.000 0.259 152 K C -0.658 176.000 176.600 0.096 0.000 0.960 152 K CA -0.939 55.401 56.287 0.089 0.000 0.872 152 K CB 1.702 34.045 32.500 -0.262 0.000 1.079 152 K HN 0.153 nan 8.250 nan 0.000 0.440 153 F N 2.191 122.163 119.950 0.037 0.000 2.421 153 F HA 0.366 4.893 4.527 -0.000 0.000 0.337 153 F C -1.239 174.503 175.800 -0.097 0.000 1.105 153 F CA -0.646 57.408 58.000 0.090 0.000 1.049 153 F CB 0.617 39.740 39.000 0.205 0.000 1.139 153 F HN 0.342 nan 8.300 nan 0.000 0.479 154 Y N 4.919 124.692 120.300 -0.878 0.000 2.377 154 Y HA 0.395 4.945 4.550 -0.000 0.000 0.339 154 Y C -0.078 175.136 175.900 -1.143 0.000 1.011 154 Y CA -1.170 56.496 58.100 -0.723 0.000 1.093 154 Y CB 1.323 39.557 38.460 -0.378 0.000 1.201 154 Y HN 0.812 nan 8.280 nan 0.000 0.455 155 C N 3.815 122.763 119.300 -0.588 0.000 2.325 155 C HA 0.343 4.803 4.460 -0.000 0.000 0.347 155 C C 0.955 175.790 174.990 -0.258 0.000 1.263 155 C CA -0.127 58.635 59.018 -0.427 0.000 1.806 155 C CB -0.793 26.831 27.740 -0.194 0.000 2.405 155 C HN 0.996 nan 8.230 nan 0.000 0.537 156 N N 2.660 121.185 118.700 -0.291 0.000 2.463 156 N HA 0.358 5.098 4.740 -0.000 0.000 0.183 156 N C -0.363 175.151 175.510 0.007 0.000 1.064 156 N CA 0.564 53.504 53.050 -0.184 0.000 0.879 156 N CB 0.209 38.494 38.487 -0.338 0.000 1.148 156 N HN 0.716 nan 8.380 nan 0.000 0.451 157 I N 2.946 123.589 120.570 0.123 0.000 2.359 157 I HA 0.303 4.472 4.170 -0.000 0.000 0.284 157 I C -2.319 173.975 176.117 0.296 0.000 1.018 157 I CA -2.097 59.336 61.300 0.221 0.000 1.173 157 I CB 1.838 40.003 38.000 0.275 0.000 1.326 157 I HN -0.109 nan 8.210 nan 0.000 0.462 158 P HA 0.273 nan 4.420 nan 0.000 0.268 158 P C -0.005 177.400 177.300 0.176 0.000 1.204 158 P CA 0.441 63.641 63.100 0.166 0.000 0.768 158 P CB 1.481 33.269 31.700 0.146 0.000 0.842 159 G N 1.833 110.653 108.800 0.033 0.000 2.317 159 G HA2 0.211 4.171 3.960 -0.000 0.000 0.293 159 G HA3 0.211 4.171 3.960 -0.000 0.000 0.293 159 G C -1.991 172.930 174.900 0.034 0.000 1.287 159 G CA -0.758 44.371 45.100 0.048 0.000 0.850 159 G HN 0.582 nan 8.290 nan 0.000 0.515 160 L N 0.685 121.972 121.223 0.107 0.000 2.276 160 L HA 0.679 5.019 4.340 -0.000 0.000 0.286 160 L C -1.090 175.716 176.870 -0.108 0.000 1.061 160 L CA -0.570 54.345 54.840 0.125 0.000 0.807 160 L CB 0.656 42.799 42.059 0.141 0.000 1.177 160 L HN 0.581 nan 8.230 nan 0.000 0.429 161 Y N 3.881 124.143 120.300 -0.064 0.000 2.468 161 Y HA 0.321 4.871 4.550 -0.000 0.000 0.342 161 Y C -0.484 175.172 175.900 -0.405 0.000 1.021 161 Y CA -0.513 57.414 58.100 -0.289 0.000 1.079 161 Y CB 1.742 39.982 38.460 -0.366 0.000 1.226 161 Y HN 0.440 nan 8.280 nan 0.000 0.460 162 Y N 2.768 122.563 120.300 -0.842 0.000 2.360 162 Y HA 0.671 5.220 4.550 -0.000 0.000 0.337 162 Y C -1.830 173.408 175.900 -1.104 0.000 1.039 162 Y CA -1.716 55.856 58.100 -0.880 0.000 1.109 162 Y CB 0.740 38.455 38.460 -1.242 0.000 1.201 162 Y HN 0.480 nan 8.280 nan 0.000 0.458 163 F N 3.368 122.773 119.950 -0.908 0.000 2.565 163 F HA 0.613 5.140 4.527 -0.000 0.000 0.313 163 F C -0.450 174.924 175.800 -0.710 0.000 1.091 163 F CA -0.637 57.024 58.000 -0.565 0.000 0.915 163 F CB 2.345 41.280 39.000 -0.108 0.000 1.208 163 F HN 0.508 nan 8.300 nan 0.000 0.453 164 S N 1.928 117.541 115.700 -0.145 0.000 2.564 164 S HA 0.892 5.362 4.470 -0.000 0.000 0.274 164 S C -1.605 173.150 174.600 0.258 0.000 1.124 164 S CA -0.770 57.377 58.200 -0.089 0.000 0.869 164 S CB 2.376 65.526 63.200 -0.084 0.000 1.105 164 S HN 0.783 nan 8.310 nan 0.000 0.472 165 Y N -1.680 118.677 120.300 0.095 0.000 2.624 165 Y HA 0.725 5.275 4.550 -0.000 0.000 0.334 165 Y C -1.169 174.836 175.900 0.176 0.000 1.155 165 Y CA -0.999 57.185 58.100 0.140 0.000 1.046 165 Y CB 1.115 39.620 38.460 0.075 0.000 1.316 165 Y HN 1.049 nan 8.280 nan 0.000 0.457 166 H N 4.694 123.918 119.070 0.257 0.000 3.287 166 H HA 0.490 5.046 4.556 -0.000 0.000 0.329 166 H C -1.832 173.625 175.328 0.216 0.000 1.130 166 H CA -0.709 55.435 56.048 0.159 0.000 1.593 166 H CB 1.209 31.006 29.762 0.057 0.000 1.916 166 H HN 0.911 nan 8.280 nan 0.000 0.503 167 I N 1.815 122.389 120.570 0.006 0.000 2.846 167 I HA 0.480 4.650 4.170 -0.000 0.000 0.307 167 I C -0.789 175.202 176.117 -0.210 0.000 1.053 167 I CA -0.644 60.631 61.300 -0.042 0.000 1.050 167 I CB 1.959 40.039 38.000 0.132 0.000 1.239 167 I HN 0.348 nan 8.210 nan 0.000 0.439 168 T N 4.419 118.832 114.554 -0.234 0.000 2.733 168 T HA 0.449 4.799 4.350 -0.000 0.000 0.294 168 T C 1.161 175.635 174.700 -0.377 0.000 0.956 168 T CA -0.345 61.520 62.100 -0.393 0.000 0.987 168 T CB 1.557 70.166 68.868 -0.431 0.000 0.920 168 T HN 0.511 nan 8.240 nan 0.000 0.470 169 V N 2.978 122.673 119.914 -0.365 0.000 2.490 169 V HA 0.146 4.266 4.120 -0.000 0.000 0.238 169 V C 0.315 176.371 176.094 -0.063 0.000 1.056 169 V CA 0.066 62.257 62.300 -0.182 0.000 1.075 169 V CB -0.890 30.885 31.823 -0.079 0.000 0.746 169 V HN 1.090 nan 8.190 nan 0.000 0.479 170 Y N -0.377 119.921 120.300 -0.004 0.000 3.057 170 Y HA -0.225 4.325 4.550 -0.000 0.000 0.192 170 Y C 0.082 175.980 175.900 -0.003 0.000 1.448 170 Y CA -0.304 57.795 58.100 -0.002 0.000 1.065 170 Y CB -1.463 36.997 38.460 -0.001 0.000 1.369 170 Y HN 0.324 nan 8.280 nan 0.000 0.460 171 M N 0.219 119.899 119.600 0.134 0.000 2.575 171 M HA 0.667 5.147 4.480 -0.000 0.000 0.284 171 M C -0.074 176.258 176.300 0.054 0.000 1.253 171 M CA -0.480 54.865 55.300 0.075 0.000 0.861 171 M CB 2.063 34.690 32.600 0.046 0.000 1.733 171 M HN 0.148 nan 8.290 nan 0.000 0.462 172 K N -0.229 120.198 120.400 0.045 0.000 2.106 172 K HA 0.450 4.769 4.320 -0.000 0.000 0.246 172 K C -0.185 176.440 176.600 0.042 0.000 0.987 172 K CA -0.550 55.762 56.287 0.041 0.000 0.904 172 K CB 0.159 32.688 32.500 0.048 0.000 1.071 172 K HN 0.855 nan 8.250 nan 0.000 0.453 173 D N -0.163 120.268 120.400 0.051 0.000 2.779 173 D HA -0.124 4.516 4.640 -0.000 0.000 0.223 173 D C -0.630 175.684 176.300 0.023 0.000 1.227 173 D CA 0.999 55.046 54.000 0.077 0.000 0.653 173 D CB -1.032 39.883 40.800 0.192 0.000 0.973 173 D HN 0.341 nan 8.370 nan 0.000 0.402 174 V N 0.097 119.988 119.914 -0.037 0.000 2.925 174 V HA 0.438 4.557 4.120 -0.000 0.000 0.311 174 V C -0.175 175.801 176.094 -0.197 0.000 1.104 174 V CA -0.752 61.496 62.300 -0.086 0.000 0.954 174 V CB 2.658 34.465 31.823 -0.028 0.000 1.022 174 V HN 0.009 nan 8.190 nan 0.000 0.427 175 K N 2.755 122.918 120.400 -0.395 0.000 2.350 175 K HA 0.843 5.163 4.320 -0.000 0.000 0.241 175 K C -1.689 174.748 176.600 -0.272 0.000 0.994 175 K CA -0.804 55.180 56.287 -0.504 0.000 0.839 175 K CB 2.569 34.443 32.500 -1.042 0.000 1.244 175 K HN 0.379 nan 8.250 nan 0.000 0.443 176 V N 0.683 120.553 119.914 -0.073 0.000 2.680 176 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 176 V C -0.697 175.510 176.094 0.189 0.000 1.052 176 V CA -0.536 61.817 62.300 0.088 0.000 0.908 176 V CB 1.744 33.613 31.823 0.077 0.000 1.001 176 V HN 0.868 nan 8.190 nan 0.000 0.431 177 S N 3.556 119.383 115.700 0.211 0.000 2.567 177 S HA 0.613 5.082 4.470 -0.000 0.000 0.270 177 S C -1.465 173.169 174.600 0.056 0.000 1.152 177 S CA -0.620 57.680 58.200 0.166 0.000 0.835 177 S CB 1.288 64.635 63.200 0.244 0.000 1.115 177 S HN 0.591 nan 8.310 nan 0.000 0.459 178 L N 2.938 124.113 121.223 -0.080 0.000 2.417 178 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 178 L C -0.858 175.904 176.870 -0.179 0.000 1.158 178 L CA -0.201 54.524 54.840 -0.191 0.000 0.819 178 L CB 0.352 42.287 42.059 -0.206 0.000 1.112 178 L HN 0.589 nan 8.230 nan 0.000 0.458 179 F N 1.847 121.352 119.950 -0.742 0.000 2.561 179 F HA 0.559 5.086 4.527 -0.000 0.000 0.321 179 F C -0.011 175.187 175.800 -1.003 0.000 1.065 179 F CA -0.922 56.504 58.000 -0.958 0.000 0.934 179 F CB 1.809 39.874 39.000 -1.558 0.000 1.215 179 F HN 0.214 nan 8.300 nan 0.000 0.471 180 K N 1.373 121.410 120.400 -0.605 0.000 2.581 180 K HA 0.493 4.812 4.320 -0.000 0.000 0.249 180 K C -0.004 176.435 176.600 -0.268 0.000 0.966 180 K CA -0.119 55.931 56.287 -0.396 0.000 0.811 180 K CB 1.452 33.810 32.500 -0.237 0.000 1.223 180 K HN 0.613 nan 8.250 nan 0.000 0.438 181 K N 2.794 123.118 120.400 -0.128 0.000 2.914 181 K HA -0.213 4.107 4.320 -0.000 0.000 0.253 181 K C -0.397 176.204 176.600 0.001 0.000 0.986 181 K CA 2.056 58.353 56.287 0.017 0.000 0.730 181 K CB -2.649 29.851 32.500 0.000 0.000 1.228 181 K HN 1.035 nan 8.250 nan 0.000 0.483 182 D N -1.307 119.049 120.400 -0.073 0.000 3.653 182 D HA -0.025 4.615 4.640 -0.000 0.000 0.247 182 D C 0.028 176.109 176.300 -0.364 0.000 1.025 182 D CA 1.252 55.247 54.000 -0.009 0.000 1.053 182 D CB -1.031 39.864 40.800 0.158 0.000 0.932 182 D HN 1.205 nan 8.370 nan 0.000 0.414 186 L N 0.865 122.035 121.223 -0.090 0.000 2.372 186 L HA 0.804 5.144 4.340 -0.000 0.000 0.274 186 L C -1.671 175.223 176.870 0.039 0.000 0.988 186 L CA -0.538 54.299 54.840 -0.004 0.000 0.833 186 L CB 1.500 43.565 42.059 0.009 0.000 1.236 186 L HN 0.189 nan 8.230 nan 0.000 0.410 187 F N 3.756 123.647 119.950 -0.099 0.000 2.659 187 F HA 0.535 5.062 4.527 -0.000 0.000 0.342 187 F C -0.289 175.417 175.800 -0.156 0.000 1.168 187 F CA -0.128 57.781 58.000 -0.152 0.000 1.003 187 F CB 1.635 40.460 39.000 -0.292 0.000 1.267 187 F HN 0.485 nan 8.300 nan 0.000 0.463 188 T N 5.577 119.863 114.554 -0.446 0.000 2.767 188 T HA 0.301 4.650 4.350 -0.000 0.000 0.288 188 T C -0.998 173.489 174.700 -0.355 0.000 0.963 188 T CA 0.029 61.998 62.100 -0.220 0.000 1.019 188 T CB 0.156 68.934 68.868 -0.152 0.000 0.923 188 T HN 0.311 nan 8.240 nan 0.000 0.468 189 Y N 3.310 123.606 120.300 -0.008 0.000 2.425 189 Y HA 0.484 5.034 4.550 -0.000 0.000 0.347 189 Y C 0.594 176.499 175.900 0.008 0.000 0.976 189 Y CA -0.794 57.339 58.100 0.055 0.000 1.190 189 Y CB 0.665 39.208 38.460 0.137 0.000 1.136 189 Y HN 0.565 nan 8.280 nan 0.000 0.517 190 D N 0.957 121.410 120.400 0.088 0.000 2.579 190 D HA 0.160 4.800 4.640 -0.000 0.000 0.257 190 D C -1.270 175.066 176.300 0.060 0.000 1.176 190 D CA -0.773 53.253 54.000 0.045 0.000 0.914 190 D CB 1.571 42.350 40.800 -0.035 0.000 1.431 190 D HN 0.501 nan 8.370 nan 0.000 0.454 191 Q N 1.100 120.928 119.800 0.046 0.000 2.340 191 Q HA 0.146 4.486 4.340 -0.000 0.000 0.249 191 Q C -0.941 175.094 176.000 0.058 0.000 0.957 191 Q CA -0.551 55.292 55.803 0.067 0.000 0.882 191 Q CB 0.597 29.361 28.738 0.044 0.000 1.235 191 Q HN 0.571 nan 8.270 nan 0.000 0.439 192 Y N 2.921 123.225 120.300 0.007 0.000 2.480 192 Y HA 0.086 4.636 4.550 -0.000 0.000 0.338 192 Y C -0.628 175.267 175.900 -0.009 0.000 1.220 192 Y CA 0.775 58.873 58.100 -0.003 0.000 1.430 192 Y CB 0.614 39.079 38.460 0.007 0.000 1.311 192 Y HN 0.704 nan 8.280 nan 0.000 0.575 193 Q N 3.211 122.298 119.800 -1.189 0.000 2.738 193 Q HA 0.317 4.657 4.340 -0.000 0.000 0.301 193 Q C -1.810 173.666 176.000 -0.873 0.000 0.901 193 Q CA -1.209 54.068 55.803 -0.877 0.000 0.756 193 Q CB 2.444 30.960 28.738 -0.370 0.000 1.463 193 Q HN 0.749 nan 8.270 nan 0.000 0.432 194 E N 0.966 120.912 120.200 -0.423 0.000 2.317 194 E HA 0.725 5.074 4.350 -0.000 0.000 0.270 194 E C -0.866 175.682 176.600 -0.087 0.000 0.885 194 E CA -0.983 55.298 56.400 -0.198 0.000 0.760 194 E CB 2.895 32.561 29.700 -0.056 0.000 1.227 194 E HN 0.500 nan 8.360 nan 0.000 0.434 198 D N 1.442 121.883 120.400 0.068 0.000 2.431 198 D HA 0.136 4.776 4.640 -0.000 0.000 0.235 198 D C 0.657 176.892 176.300 -0.108 0.000 0.980 198 D CA 0.853 54.916 54.000 0.105 0.000 0.912 198 D CB 0.613 41.542 40.800 0.215 0.000 1.056 198 D HN 0.755 nan 8.370 nan 0.000 0.494 199 Q N -0.047 119.720 119.800 -0.056 0.000 2.418 199 Q HA 0.737 5.076 4.340 -0.000 0.000 0.282 199 Q C -1.632 174.373 176.000 0.007 0.000 1.044 199 Q CA -1.187 54.560 55.803 -0.095 0.000 0.813 199 Q CB 2.821 31.516 28.738 -0.072 0.000 1.428 199 Q HN -0.070 nan 8.270 nan 0.000 0.402 200 A N 1.033 123.879 122.820 0.044 0.000 2.515 200 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 200 A C -1.164 176.565 177.584 0.242 0.000 1.059 200 A CA -0.529 51.596 52.037 0.146 0.000 0.698 200 A CB 2.189 21.292 19.000 0.171 0.000 1.289 200 A HN 0.676 nan 8.150 nan 0.000 0.404 201 S N -0.590 115.171 115.700 0.101 0.000 2.599 201 S HA 0.969 5.439 4.470 -0.000 0.000 0.287 201 S C -0.051 174.183 174.600 -0.611 0.000 1.105 201 S CA -0.162 57.931 58.200 -0.178 0.000 0.899 201 S CB 2.097 65.248 63.200 -0.081 0.000 1.100 201 S HN 1.931 nan 8.310 nan 0.000 0.482 202 G N 0.449 108.518 108.800 -1.218 0.000 2.523 202 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 202 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 202 G C -1.532 172.959 174.900 -0.681 0.000 1.450 202 G CA -0.405 44.118 45.100 -0.960 0.000 0.790 202 G HN 1.291 nan 8.290 nan 0.000 0.496 203 S N -1.952 113.572 115.700 -0.294 0.000 2.556 203 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 203 S C -1.472 173.045 174.600 -0.140 0.000 1.141 203 S CA -0.406 57.638 58.200 -0.259 0.000 0.883 203 S CB 1.640 64.741 63.200 -0.166 0.000 1.103 203 S HN 2.071 nan 8.310 nan 0.000 0.453 204 V N 1.986 121.784 119.914 -0.193 0.000 3.242 204 V HA 0.665 4.784 4.120 -0.000 0.000 0.298 204 V C -1.949 174.146 176.094 0.001 0.000 1.352 204 V CA -0.971 61.317 62.300 -0.020 0.000 1.052 204 V CB 2.155 34.008 31.823 0.048 0.000 1.101 204 V HN 1.053 nan 8.190 nan 0.000 0.446 205 L N 4.034 125.320 121.223 0.106 0.000 2.362 205 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 205 L C -1.261 175.714 176.870 0.175 0.000 0.998 205 L CA -0.506 54.420 54.840 0.144 0.000 0.820 205 L CB 1.801 43.937 42.059 0.129 0.000 1.270 205 L HN 0.458 nan 8.230 nan 0.000 0.415 206 L N 2.774 124.146 121.223 0.248 0.000 2.436 206 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 206 L C -0.646 176.416 176.870 0.319 0.000 0.974 206 L CA -0.731 54.266 54.840 0.262 0.000 0.826 206 L CB 2.127 44.347 42.059 0.268 0.000 1.291 206 L HN 0.548 nan 8.230 nan 0.000 0.406 207 H N 4.820 124.014 119.070 0.206 0.000 2.620 207 H HA 0.480 5.036 4.556 -0.000 0.000 0.313 207 H C -1.468 173.994 175.328 0.223 0.000 1.075 207 H CA -0.220 55.967 56.048 0.231 0.000 1.397 207 H CB 1.081 30.942 29.762 0.166 0.000 1.446 207 H HN 0.459 nan 8.280 nan 0.000 0.493 208 L N 4.417 125.581 121.223 -0.098 0.000 2.334 208 L HA 0.309 4.649 4.340 -0.000 0.000 0.276 208 L C 0.169 176.992 176.870 -0.078 0.000 1.014 208 L CA -0.961 53.871 54.840 -0.012 0.000 0.815 208 L CB 1.979 44.018 42.059 -0.033 0.000 1.268 208 L HN 0.555 nan 8.230 nan 0.000 0.428 209 E N 1.356 121.589 120.200 0.055 0.000 2.227 209 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 209 E C -0.618 176.012 176.600 0.050 0.000 0.990 209 E CA -0.854 55.602 56.400 0.093 0.000 0.856 209 E CB 2.355 32.133 29.700 0.131 0.000 1.159 209 E HN 0.156 nan 8.360 nan 0.000 0.401 210 V N 1.471 121.418 119.914 0.056 0.000 2.644 210 V HA 0.153 4.273 4.120 -0.000 0.000 0.305 210 V C 1.531 177.633 176.094 0.014 0.000 1.053 210 V CA 2.016 64.332 62.300 0.026 0.000 1.186 210 V CB 0.111 31.957 31.823 0.038 0.000 0.895 210 V HN 1.030 nan 8.190 nan 0.000 0.490 211 G N 3.823 112.617 108.800 -0.010 0.000 2.258 211 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 211 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 211 G C -0.019 174.881 174.900 -0.000 0.000 1.006 211 G CA 0.032 45.139 45.100 0.012 0.000 0.620 211 G HN 0.678 nan 8.290 nan 0.000 0.511 212 D N 1.448 121.838 120.400 -0.016 0.000 2.455 212 D HA 0.492 5.132 4.640 -0.000 0.000 0.241 212 D C 0.661 176.918 176.300 -0.073 0.000 1.138 212 D CA 0.688 54.678 54.000 -0.017 0.000 0.877 212 D CB 0.838 41.642 40.800 0.006 0.000 1.187 212 D HN 0.493 nan 8.370 nan 0.000 0.451 213 Q N 0.333 120.109 119.800 -0.040 0.000 2.342 213 Q HA 0.666 5.006 4.340 -0.000 0.000 0.267 213 Q C -1.098 174.948 176.000 0.077 0.000 1.038 213 Q CA -0.773 54.992 55.803 -0.063 0.000 0.832 213 Q CB 2.392 31.103 28.738 -0.044 0.000 1.323 213 Q HN 0.170 nan 8.270 nan 0.000 0.448 214 V N 2.435 122.463 119.914 0.190 0.000 2.789 214 V HA 0.772 4.891 4.120 -0.000 0.000 0.311 214 V C -1.376 174.953 176.094 0.392 0.000 1.073 214 V CA -0.667 61.667 62.300 0.057 0.000 0.921 214 V CB 1.371 33.053 31.823 -0.233 0.000 1.009 214 V HN 0.919 nan 8.190 nan 0.000 0.426 215 W N 3.153 124.513 121.300 0.100 0.000 2.989 215 W HA 0.750 5.410 4.660 -0.000 0.000 0.344 215 W C -2.488 173.965 176.519 -0.109 0.000 1.233 215 W CA -1.005 56.437 57.345 0.162 0.000 1.187 215 W CB 1.079 30.586 29.460 0.078 0.000 1.443 215 W HN 0.551 nan 8.180 nan 0.000 0.573 216 L N 2.344 123.544 121.223 -0.038 0.000 2.325 216 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 216 L C -0.517 176.323 176.870 -0.051 0.000 1.054 216 L CA -0.723 53.920 54.840 -0.329 0.000 0.804 216 L CB 1.811 43.548 42.059 -0.537 0.000 1.200 216 L HN 0.746 nan 8.230 nan 0.000 0.436 217 Q N 2.569 122.276 119.800 -0.153 0.000 2.295 217 Q HA 0.293 4.632 4.340 -0.000 0.000 0.268 217 Q C -1.740 174.245 176.000 -0.025 0.000 1.010 217 Q CA -0.656 55.033 55.803 -0.190 0.000 0.856 217 Q CB 2.484 30.816 28.738 -0.677 0.000 1.349 217 Q HN 0.435 nan 8.270 nan 0.000 0.412 218 V N 5.966 125.875 119.914 -0.007 0.000 2.326 218 V HA 0.155 4.275 4.120 -0.000 0.000 0.249 218 V C 0.062 176.276 176.094 0.200 0.000 1.114 218 V CA -0.005 62.346 62.300 0.084 0.000 1.028 218 V CB -1.569 30.260 31.823 0.011 0.000 1.170 218 V HN 0.803 nan 8.190 nan 0.000 0.494 235 S N 0.824 116.643 115.700 0.199 0.000 2.585 235 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 235 S C 0.337 175.122 174.600 0.308 0.000 1.241 235 S CA -0.526 57.794 58.200 0.199 0.000 1.041 235 S CB 1.437 64.772 63.200 0.224 0.000 0.987 235 S HN 0.458 nan 8.310 nan 0.000 0.512 236 T N -0.173 114.532 114.554 0.251 0.000 2.916 236 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 236 T C -1.298 173.455 174.700 0.089 0.000 1.055 236 T CA -0.697 61.505 62.100 0.171 0.000 1.009 236 T CB 1.364 70.291 68.868 0.098 0.000 1.118 236 T HN 0.376 nan 8.240 nan 0.000 0.497 237 F N 1.350 121.105 119.950 -0.326 0.000 2.730 237 F HA 0.577 5.104 4.527 -0.000 0.000 0.335 237 F C -1.169 174.488 175.800 -0.238 0.000 1.212 237 F CA -0.790 56.999 58.000 -0.352 0.000 1.016 237 F CB 1.403 39.821 39.000 -0.970 0.000 1.290 237 F HN 0.809 nan 8.300 nan 0.000 0.495 238 T N 3.816 118.197 114.554 -0.290 0.000 2.885 238 T HA 0.868 5.218 4.350 -0.000 0.000 0.285 238 T C -0.280 173.844 174.700 -0.960 0.000 1.019 238 T CA -0.762 60.931 62.100 -0.679 0.000 1.010 238 T CB 1.810 70.532 68.868 -0.244 0.000 1.022 238 T HN 0.883 nan 8.240 nan 0.000 0.466 239 G N 1.717 109.642 108.800 -1.459 0.000 2.719 239 G HA2 0.721 4.681 3.960 -0.000 0.000 0.298 239 G HA3 0.721 4.681 3.960 -0.000 0.000 0.298 239 G C -1.666 172.773 174.900 -0.767 0.000 1.411 239 G CA -0.866 43.453 45.100 -1.303 0.000 0.991 239 G HN 0.679 nan 8.290 nan 0.000 0.509 240 F N 0.526 120.086 119.950 -0.651 0.000 2.635 240 F HA 0.656 5.183 4.527 -0.000 0.000 0.314 240 F C -1.317 174.212 175.800 -0.451 0.000 1.119 240 F CA -1.759 56.017 58.000 -0.373 0.000 1.000 240 F CB 1.420 40.242 39.000 -0.297 0.000 1.278 240 F HN 0.507 nan 8.300 nan 0.000 0.446 241 L N 4.504 125.564 121.223 -0.271 0.000 2.418 241 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 241 L C 0.105 176.845 176.870 -0.217 0.000 1.135 241 L CA 0.112 54.501 54.840 -0.752 0.000 0.870 241 L CB 0.967 42.718 42.059 -0.514 0.000 1.154 241 L HN 0.989 nan 8.230 nan 0.000 0.462 242 L N 5.674 126.742 121.223 -0.259 0.000 2.433 242 L HA 0.376 4.716 4.340 -0.000 0.000 0.200 242 L C -0.613 176.211 176.870 -0.076 0.000 1.059 242 L CA 0.548 55.283 54.840 -0.175 0.000 0.835 242 L CB 0.084 41.921 42.059 -0.369 0.000 1.076 242 L HN 0.532 nan 8.230 nan 0.000 0.481 243 Y N 2.205 122.473 120.300 -0.054 0.000 2.326 243 Y HA 0.390 4.939 4.550 -0.000 0.000 0.331 243 Y C -0.326 175.542 175.900 -0.053 0.000 0.962 243 Y CA -1.904 56.164 58.100 -0.053 0.000 1.167 243 Y CB 0.148 38.585 38.460 -0.038 0.000 1.148 243 Y HN 0.216 nan 8.280 nan 0.000 0.463 244 H N 1.006 120.175 119.070 0.165 0.000 2.525 244 H HA 0.390 4.946 4.556 -0.000 0.000 0.339 244 H C -0.801 174.611 175.328 0.141 0.000 1.109 244 H CA -0.668 55.452 56.048 0.120 0.000 1.352 244 H CB 1.235 31.054 29.762 0.094 0.000 1.461 244 H HN 0.448 nan 8.280 nan 0.000 0.533 245 D N 0.000 120.503 120.400 0.171 0.000 6.856 245 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 245 D CA 0.000 54.091 54.000 0.151 0.000 0.868 245 D CB 0.000 40.943 40.800 0.238 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683