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 2v4j_1_C DATA FIRST_RESID 3 DATA SEQUENCE EVTYKGKSFE VDEDGFLLRF DDWCPEWVEY VKESEGISDI SPDHQKIIDF DATA SEQUENCE LQDYYKKNGI APMVRILSKN TGFKLKEVYE LFPSGPGKGA CKMAGLPKPT DATA SEQUENCE GCV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.665 176.600 0.108 0.000 1.382 3 E CA 0.000 56.456 56.400 0.093 0.000 0.976 3 E CB 0.000 29.773 29.700 0.121 0.000 0.812 4 V N 2.754 122.753 119.914 0.142 0.000 2.604 4 V HA 0.486 4.602 4.120 -0.007 0.000 0.305 4 V C -0.453 175.674 176.094 0.055 0.000 1.043 4 V CA -0.160 62.219 62.300 0.132 0.000 0.888 4 V CB 1.806 33.762 31.823 0.222 0.000 0.995 4 V HN 0.433 nan 8.190 nan 0.000 0.429 5 T N 2.337 116.892 114.554 0.002 0.000 2.888 5 T HA 0.754 5.100 4.350 -0.007 0.000 0.284 5 T C -1.180 173.510 174.700 -0.016 0.000 1.017 5 T CA -0.699 61.373 62.100 -0.047 0.000 1.022 5 T CB 1.792 70.635 68.868 -0.042 0.000 1.013 5 T HN 0.639 nan 8.240 nan 0.000 0.465 6 Y N 0.930 121.111 120.300 -0.198 0.000 2.390 6 Y HA 0.349 4.895 4.550 -0.006 0.000 0.324 6 Y C -0.051 175.796 175.900 -0.089 0.000 1.151 6 Y CA -1.048 56.974 58.100 -0.130 0.000 1.053 6 Y CB 1.397 39.757 38.460 -0.167 0.000 1.277 6 Y HN 0.931 nan 8.280 nan 0.000 0.432 7 K N 4.661 124.737 120.400 -0.540 0.000 3.078 7 K HA -0.256 4.060 4.320 -0.007 0.000 0.261 7 K C 0.960 177.431 176.600 -0.215 0.000 0.947 7 K CA 1.310 57.347 56.287 -0.417 0.000 0.702 7 K CB -1.527 30.666 32.500 -0.512 0.000 1.318 7 K HN 1.461 nan 8.250 nan 0.000 0.473 8 G N -0.429 108.268 108.800 -0.172 0.000 2.205 8 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.261 8 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.261 8 G C -0.031 174.768 174.900 -0.168 0.000 0.980 8 G CA 0.642 45.658 45.100 -0.139 0.000 0.632 8 G HN 0.305 nan 8.290 nan 0.000 0.533 9 K N 0.833 121.103 120.400 -0.217 0.000 2.172 9 K HA 0.543 4.859 4.320 -0.007 0.000 0.276 9 K C -0.435 175.867 176.600 -0.498 0.000 1.013 9 K CA -0.220 55.834 56.287 -0.389 0.000 0.913 9 K CB 1.659 33.861 32.500 -0.498 0.000 1.055 9 K HN 0.087 nan 8.250 nan 0.000 0.461 10 S N 2.568 117.970 115.700 -0.496 0.000 2.462 10 S HA 0.535 5.001 4.470 -0.007 0.000 0.294 10 S C -1.112 173.218 174.600 -0.449 0.000 1.144 10 S CA -0.613 57.380 58.200 -0.345 0.000 1.088 10 S CB 0.199 63.295 63.200 -0.173 0.000 1.009 10 S HN 0.353 nan 8.310 nan 0.000 0.484 11 F N 2.103 122.055 119.950 0.002 0.000 2.493 11 F HA 0.354 4.878 4.527 -0.006 0.000 0.329 11 F C 0.608 176.428 175.800 0.032 0.000 1.126 11 F CA -0.833 57.180 58.000 0.022 0.000 0.937 11 F CB 1.486 40.567 39.000 0.136 0.000 1.146 11 F HN 0.383 nan 8.300 nan 0.000 0.442 12 E N 3.268 123.585 120.200 0.196 0.000 2.152 12 E HA 0.401 4.747 4.350 -0.007 0.000 0.285 12 E C -0.930 175.739 176.600 0.115 0.000 1.043 12 E CA -0.119 56.355 56.400 0.124 0.000 0.839 12 E CB 1.845 31.591 29.700 0.076 0.000 1.069 12 E HN 0.340 nan 8.360 nan 0.000 0.399 13 V N 3.049 123.053 119.914 0.151 0.000 3.141 13 V HA 0.177 4.293 4.120 -0.007 0.000 0.312 13 V C -0.501 175.689 176.094 0.160 0.000 1.157 13 V CA -0.777 61.627 62.300 0.173 0.000 1.041 13 V CB 2.540 34.541 31.823 0.296 0.000 1.071 13 V HN 0.733 nan 8.190 nan 0.000 0.441 14 D N 0.382 120.891 120.400 0.182 0.000 2.487 14 D HA 0.290 4.926 4.640 -0.007 0.000 0.262 14 D C 0.596 176.993 176.300 0.161 0.000 1.130 14 D CA -0.482 53.609 54.000 0.151 0.000 1.038 14 D CB 0.761 41.640 40.800 0.133 0.000 1.142 14 D HN 0.410 nan 8.370 nan 0.000 0.575 15 E N -0.812 119.463 120.200 0.125 0.000 2.209 15 E HA -0.126 4.220 4.350 -0.007 0.000 0.196 15 E C 0.779 177.461 176.600 0.136 0.000 0.993 15 E CA 1.232 57.699 56.400 0.113 0.000 0.819 15 E CB -0.063 29.686 29.700 0.082 0.000 0.745 15 E HN 0.389 nan 8.360 nan 0.000 0.477 16 D N -1.168 119.344 120.400 0.187 0.000 2.349 16 D HA 0.063 4.699 4.640 -0.007 0.000 0.215 16 D C 0.933 177.394 176.300 0.268 0.000 1.016 16 D CA 0.904 55.055 54.000 0.251 0.000 0.870 16 D CB 0.553 41.561 40.800 0.347 0.000 0.917 16 D HN 0.285 nan 8.370 nan 0.000 0.524 17 G N 0.747 109.699 108.800 0.252 0.000 2.137 17 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.237 17 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.237 17 G C -0.048 175.009 174.900 0.262 0.000 1.002 17 G CA -0.425 44.809 45.100 0.223 0.000 0.702 17 G HN 0.211 nan 8.290 nan 0.000 0.515 18 F N -0.199 119.875 119.950 0.206 0.000 2.399 18 F HA 0.655 5.177 4.527 -0.008 0.000 0.334 18 F C 0.790 176.615 175.800 0.041 0.000 1.097 18 F CA -1.297 56.799 58.000 0.159 0.000 1.076 18 F CB 1.173 40.217 39.000 0.074 0.000 1.162 18 F HN -0.066 nan 8.300 nan 0.000 0.495 19 L N 4.109 125.333 121.223 0.001 0.000 2.453 19 L HA -0.017 4.319 4.340 -0.007 0.000 0.272 19 L C 0.989 177.862 176.870 0.007 0.000 1.182 19 L CA 0.307 55.021 54.840 -0.210 0.000 0.858 19 L CB 0.374 42.138 42.059 -0.492 0.000 1.120 19 L HN 0.576 nan 8.230 nan 0.000 0.474 20 L N 3.459 124.691 121.223 0.015 0.000 2.313 20 L HA 0.041 4.377 4.340 -0.007 0.000 0.214 20 L C 0.820 177.722 176.870 0.053 0.000 1.119 20 L CA 1.073 55.941 54.840 0.046 0.000 0.809 20 L CB -0.585 41.503 42.059 0.049 0.000 0.933 20 L HN 0.593 nan 8.230 nan 0.000 0.449 21 R N -1.716 118.812 120.500 0.047 0.000 2.514 21 R HA 0.144 4.480 4.340 -0.007 0.000 0.296 21 R C 0.425 176.807 176.300 0.135 0.000 1.012 21 R CA -0.543 55.614 56.100 0.096 0.000 0.897 21 R CB 1.181 31.527 30.300 0.077 0.000 1.184 21 R HN -0.243 nan 8.270 nan 0.000 0.440 22 F N 2.530 122.509 119.950 0.048 0.000 2.161 22 F HA -0.207 4.316 4.527 -0.007 0.000 0.300 22 F C 1.253 177.120 175.800 0.111 0.000 1.089 22 F CA 1.883 59.925 58.000 0.069 0.000 1.282 22 F CB 0.167 39.267 39.000 0.165 0.000 1.010 22 F HN 0.565 nan 8.300 nan 0.000 0.485 23 D N 0.094 120.528 120.400 0.056 0.000 2.218 23 D HA -0.136 4.500 4.640 -0.007 0.000 0.204 23 D C 1.525 177.822 176.300 -0.005 0.000 0.976 23 D CA 1.200 55.182 54.000 -0.030 0.000 0.853 23 D CB -0.424 40.404 40.800 0.046 0.000 0.939 23 D HN 0.338 nan 8.370 nan 0.000 0.481 24 D N -0.831 119.584 120.400 0.026 0.000 2.363 24 D HA -0.025 4.611 4.640 -0.007 0.000 0.226 24 D C 0.245 176.596 176.300 0.085 0.000 1.020 24 D CA -0.072 53.962 54.000 0.057 0.000 0.892 24 D CB -0.246 40.589 40.800 0.059 0.000 0.900 24 D HN 0.304 nan 8.370 nan 0.000 0.531 25 W N 1.481 122.664 121.300 -0.195 0.000 2.218 25 W HA 0.282 4.937 4.660 -0.007 0.000 0.326 25 W C -0.015 176.476 176.519 -0.045 0.000 1.276 25 W CA -0.570 56.645 57.345 -0.216 0.000 1.210 25 W CB 0.470 29.722 29.460 -0.347 0.000 1.143 25 W HN 0.044 nan 8.180 nan 0.000 0.563 26 C N 4.463 123.294 119.300 -0.782 0.000 3.288 26 C HA 0.451 4.907 4.460 -0.007 0.000 0.318 26 C C -1.577 172.621 174.990 -1.320 0.000 1.356 26 C CA -1.846 56.721 59.018 -0.752 0.000 1.359 26 C CB 1.487 29.133 27.740 -0.156 0.000 1.688 26 C HN 0.517 nan 8.230 nan 0.000 0.467 27 P HA -0.113 nan 4.420 nan 0.000 0.218 27 P C 1.450 178.607 177.300 -0.240 0.000 1.146 27 P CA 1.555 64.388 63.100 -0.445 0.000 0.813 27 P CB 0.133 31.779 31.700 -0.090 0.000 0.778 28 E N -1.612 118.514 120.200 -0.125 0.000 2.208 28 E HA -0.155 4.191 4.350 -0.007 0.000 0.193 28 E C 1.685 178.301 176.600 0.026 0.000 0.988 28 E CA 0.615 57.067 56.400 0.086 0.000 0.828 28 E CB -0.772 29.082 29.700 0.257 0.000 0.763 28 E HN 0.470 nan 8.360 nan 0.000 0.478 29 W N 1.540 122.628 121.300 -0.353 0.000 2.363 29 W HA -0.197 4.458 4.660 -0.007 0.000 0.296 29 W C 1.536 177.846 176.519 -0.348 0.000 1.212 29 W CA 1.246 58.237 57.345 -0.589 0.000 1.260 29 W CB -0.055 28.853 29.460 -0.921 0.000 1.131 29 W HN -0.126 nan 8.180 nan 0.000 0.530 30 V N 1.221 120.988 119.914 -0.244 0.000 2.332 30 V HA -0.299 3.817 4.120 -0.007 0.000 0.248 30 V C 2.179 178.102 176.094 -0.284 0.000 1.055 30 V CA 2.461 64.661 62.300 -0.167 0.000 1.038 30 V CB -1.120 30.751 31.823 0.079 0.000 0.651 30 V HN -0.004 nan 8.190 nan 0.000 0.450 31 E N -0.663 119.403 120.200 -0.224 0.000 2.106 31 E HA -0.193 4.153 4.350 -0.007 0.000 0.192 31 E C 1.972 178.339 176.600 -0.389 0.000 0.984 31 E CA 1.246 57.534 56.400 -0.187 0.000 0.806 31 E CB -0.438 29.276 29.700 0.023 0.000 0.750 31 E HN 0.769 nan 8.360 nan 0.000 0.458 32 Y N -0.323 119.427 120.300 -0.916 0.000 2.242 32 Y HA -0.124 4.422 4.550 -0.006 0.000 0.291 32 Y C 1.804 177.212 175.900 -0.821 0.000 1.137 32 Y CA 1.163 58.499 58.100 -1.273 0.000 1.181 32 Y CB -0.200 37.276 38.460 -1.639 0.000 0.989 32 Y HN -0.102 nan 8.280 nan 0.000 0.527 33 V N 2.572 121.798 119.914 -1.145 0.000 2.535 33 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 33 V C 2.374 178.093 176.094 -0.625 0.000 1.045 33 V CA 1.702 63.355 62.300 -1.077 0.000 1.058 33 V CB -0.649 30.487 31.823 -1.144 0.000 0.689 33 V HN 0.503 nan 8.190 nan 0.000 0.461 34 K N 1.023 121.143 120.400 -0.467 0.000 2.071 34 K HA -0.362 3.954 4.320 -0.007 0.000 0.217 34 K C 1.907 178.341 176.600 -0.277 0.000 1.054 34 K CA 2.626 58.721 56.287 -0.319 0.000 0.937 34 K CB -0.543 31.788 32.500 -0.281 0.000 0.719 34 K HN 0.403 nan 8.250 nan 0.000 0.454 35 E N 1.167 121.202 120.200 -0.275 0.000 2.118 35 E HA -0.170 4.176 4.350 -0.007 0.000 0.195 35 E C 2.148 178.628 176.600 -0.200 0.000 0.992 35 E CA 1.848 58.123 56.400 -0.208 0.000 0.804 35 E CB -0.054 29.541 29.700 -0.175 0.000 0.741 35 E HN 0.596 nan 8.360 nan 0.000 0.458 36 S N -0.130 115.411 115.700 -0.266 0.000 2.442 36 S HA -0.102 4.364 4.470 -0.007 0.000 0.236 36 S C 1.222 175.720 174.600 -0.170 0.000 1.007 36 S CA 0.813 58.878 58.200 -0.226 0.000 0.965 36 S CB -0.011 63.004 63.200 -0.308 0.000 0.773 36 S HN 0.110 nan 8.310 nan 0.000 0.504 37 E N 0.835 120.929 120.200 -0.176 0.000 2.496 37 E HA 0.301 4.647 4.350 -0.007 0.000 0.200 37 E C 1.020 177.569 176.600 -0.085 0.000 1.016 37 E CA 0.252 56.587 56.400 -0.108 0.000 0.962 37 E CB -0.020 29.629 29.700 -0.085 0.000 1.071 37 E HN 0.639 nan 8.360 nan 0.000 0.457 38 G N 1.608 110.349 108.800 -0.098 0.000 2.198 38 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.260 38 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.260 38 G C 0.227 175.061 174.900 -0.110 0.000 1.025 38 G CA 0.359 45.409 45.100 -0.082 0.000 0.769 38 G HN 0.301 nan 8.290 nan 0.000 0.507 39 I N 0.547 121.021 120.570 -0.160 0.000 2.465 39 I HA 0.397 4.563 4.170 -0.007 0.000 0.291 39 I C 1.270 177.264 176.117 -0.205 0.000 1.014 39 I CA -0.254 60.915 61.300 -0.218 0.000 1.093 39 I CB 1.994 39.782 38.000 -0.353 0.000 1.267 39 I HN 0.134 nan 8.210 nan 0.000 0.431 40 S N 2.345 117.940 115.700 -0.176 0.000 2.510 40 S HA 0.222 4.688 4.470 -0.007 0.000 0.230 40 S C 0.247 174.756 174.600 -0.151 0.000 1.066 40 S CA 0.007 58.123 58.200 -0.138 0.000 0.941 40 S CB 0.218 63.362 63.200 -0.092 0.000 0.829 40 S HN 0.543 nan 8.310 nan 0.000 0.530 41 D N 1.466 121.761 120.400 -0.175 0.000 2.505 41 D HA 0.435 5.071 4.640 -0.007 0.000 0.249 41 D C -1.106 175.020 176.300 -0.291 0.000 1.082 41 D CA -0.502 53.401 54.000 -0.162 0.000 0.839 41 D CB 1.560 42.312 40.800 -0.081 0.000 1.317 41 D HN 0.081 nan 8.370 nan 0.000 0.497 42 I N 2.429 122.846 120.570 -0.255 0.000 2.278 42 I HA 0.020 4.186 4.170 -0.007 0.000 0.296 42 I C 1.410 177.508 176.117 -0.031 0.000 1.121 42 I CA -0.299 60.818 61.300 -0.305 0.000 1.267 42 I CB -0.754 37.153 38.000 -0.154 0.000 1.447 42 I HN 0.238 nan 8.210 nan 0.000 0.509 43 S N 8.471 124.292 115.700 0.202 0.000 2.640 43 S HA 0.416 4.882 4.470 -0.007 0.000 0.262 43 S C -1.702 173.012 174.600 0.190 0.000 1.232 43 S CA -0.806 57.523 58.200 0.215 0.000 0.988 43 S CB 0.622 63.952 63.200 0.215 0.000 1.034 43 S HN 0.369 nan 8.310 nan 0.000 0.569 44 P HA 0.110 nan 4.420 nan 0.000 0.222 44 P C 0.419 177.817 177.300 0.164 0.000 1.153 44 P CA 0.782 63.965 63.100 0.139 0.000 0.798 44 P CB -0.054 31.714 31.700 0.113 0.000 0.796 45 D N -1.957 118.510 120.400 0.112 0.000 2.183 45 D HA -0.131 4.505 4.640 -0.007 0.000 0.203 45 D C 1.915 178.203 176.300 -0.020 0.000 0.969 45 D CA 1.035 55.085 54.000 0.083 0.000 0.842 45 D CB -0.587 40.128 40.800 -0.142 0.000 0.957 45 D HN 0.299 nan 8.370 nan 0.000 0.484 46 H N 0.169 119.241 119.070 0.005 0.000 2.293 46 H HA -0.091 4.461 4.556 -0.006 0.000 0.300 46 H C 2.028 177.495 175.328 0.231 0.000 1.082 46 H CA 1.287 57.370 56.048 0.059 0.000 1.308 46 H CB -0.071 29.631 29.762 -0.100 0.000 1.375 46 H HN 0.112 nan 8.280 nan 0.000 0.495 47 Q N 1.432 121.421 119.800 0.314 0.000 2.135 47 Q HA -0.128 4.208 4.340 -0.007 0.000 0.204 47 Q C 2.314 178.467 176.000 0.256 0.000 0.981 47 Q CA 1.490 57.454 55.803 0.268 0.000 0.856 47 Q CB -0.099 28.767 28.738 0.212 0.000 0.902 47 Q HN 0.286 nan 8.270 nan 0.000 0.425 48 K N -0.307 120.251 120.400 0.263 0.000 2.026 48 K HA -0.147 4.169 4.320 -0.007 0.000 0.208 48 K C 2.000 178.783 176.600 0.305 0.000 1.048 48 K CA 1.526 57.977 56.287 0.274 0.000 0.929 48 K CB -0.248 32.448 32.500 0.327 0.000 0.713 48 K HN 0.304 nan 8.250 nan 0.000 0.439 49 I N 0.964 121.731 120.570 0.328 0.000 2.202 49 I HA -0.289 3.877 4.170 -0.007 0.000 0.242 49 I C 2.294 178.542 176.117 0.218 0.000 1.091 49 I CA 1.072 62.537 61.300 0.275 0.000 1.368 49 I CB -0.138 37.992 38.000 0.217 0.000 1.058 49 I HN 0.195 nan 8.210 nan 0.000 0.410 50 I N 0.535 121.241 120.570 0.227 0.000 2.179 50 I HA -0.320 3.846 4.170 -0.007 0.000 0.242 50 I C 2.080 178.266 176.117 0.115 0.000 1.088 50 I CA 1.393 62.789 61.300 0.160 0.000 1.357 50 I CB -0.515 37.632 38.000 0.245 0.000 1.051 50 I HN 0.252 nan 8.210 nan 0.000 0.409 51 D N 0.634 121.132 120.400 0.164 0.000 2.097 51 D HA -0.221 4.415 4.640 -0.007 0.000 0.195 51 D C 1.909 178.293 176.300 0.141 0.000 0.989 51 D CA 1.287 55.367 54.000 0.133 0.000 0.827 51 D CB -0.415 40.483 40.800 0.164 0.000 0.966 51 D HN 0.236 nan 8.370 nan 0.000 0.456 52 F N 1.491 121.486 119.950 0.075 0.000 2.069 52 F HA -0.166 4.358 4.527 -0.005 0.000 0.298 52 F C 2.191 178.036 175.800 0.074 0.000 1.113 52 F CA 1.232 59.277 58.000 0.075 0.000 1.214 52 F CB -0.478 38.562 39.000 0.066 0.000 0.978 52 F HN -0.107 nan 8.300 nan 0.000 0.474 53 L N -0.009 121.204 121.223 -0.018 0.000 2.013 53 L HA -0.304 4.032 4.340 -0.007 0.000 0.212 53 L C 2.593 179.386 176.870 -0.129 0.000 1.073 53 L CA 1.867 56.629 54.840 -0.130 0.000 0.753 53 L CB -1.010 41.011 42.059 -0.063 0.000 0.890 53 L HN 0.295 nan 8.230 nan 0.000 0.432 54 Q N -0.331 119.429 119.800 -0.067 0.000 2.050 54 Q HA -0.211 4.125 4.340 -0.007 0.000 0.202 54 Q C 1.868 177.864 176.000 -0.007 0.000 0.980 54 Q CA 1.553 57.361 55.803 0.008 0.000 0.840 54 Q CB -0.211 28.538 28.738 0.019 0.000 0.898 54 Q HN 0.527 nan 8.270 nan 0.000 0.424 55 D N 0.150 120.514 120.400 -0.059 0.000 2.092 55 D HA -0.178 4.458 4.640 -0.007 0.000 0.193 55 D C 1.717 177.925 176.300 -0.152 0.000 0.994 55 D CA 1.130 55.081 54.000 -0.081 0.000 0.828 55 D CB -0.482 40.281 40.800 -0.062 0.000 0.963 55 D HN 0.236 nan 8.370 nan 0.000 0.450 56 Y N 0.020 120.074 120.300 -0.410 0.000 2.128 56 Y HA -0.340 4.206 4.550 -0.005 0.000 0.284 56 Y C 2.423 178.191 175.900 -0.221 0.000 1.154 56 Y CA 1.586 59.448 58.100 -0.396 0.000 1.149 56 Y CB -0.316 37.756 38.460 -0.647 0.000 0.976 56 Y HN -0.028 nan 8.280 nan 0.000 0.505 57 Y N 1.040 121.247 120.300 -0.155 0.000 2.145 57 Y HA -0.215 4.331 4.550 -0.007 0.000 0.286 57 Y C 2.317 178.044 175.900 -0.287 0.000 1.145 57 Y CA 1.945 59.892 58.100 -0.256 0.000 1.148 57 Y CB -0.541 37.639 38.460 -0.468 0.000 0.981 57 Y HN 0.015 nan 8.280 nan 0.000 0.507 58 K N -0.069 120.133 120.400 -0.330 0.000 2.103 58 K HA -0.230 4.086 4.320 -0.007 0.000 0.207 58 K C 2.217 178.648 176.600 -0.282 0.000 1.048 58 K CA 1.823 57.936 56.287 -0.290 0.000 0.930 58 K CB -0.129 32.333 32.500 -0.064 0.000 0.716 58 K HN 0.222 nan 8.250 nan 0.000 0.444 59 K N 0.429 120.667 120.400 -0.271 0.000 2.137 59 K HA -0.035 4.281 4.320 -0.007 0.000 0.202 59 K C 0.983 177.394 176.600 -0.315 0.000 1.052 59 K CA 1.346 57.473 56.287 -0.267 0.000 0.961 59 K CB 0.242 32.583 32.500 -0.266 0.000 0.741 59 K HN 0.112 nan 8.250 nan 0.000 0.452 60 N N -1.469 116.994 118.700 -0.395 0.000 2.294 60 N HA 0.140 4.876 4.740 -0.007 0.000 0.186 60 N C 0.453 175.820 175.510 -0.238 0.000 1.107 60 N CA 0.481 53.324 53.050 -0.345 0.000 0.884 60 N CB 1.439 39.613 38.487 -0.522 0.000 1.030 60 N HN 0.276 nan 8.380 nan 0.000 0.482 61 G N 1.113 109.710 108.800 -0.340 0.000 2.162 61 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.260 61 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.260 61 G C 0.038 174.955 174.900 0.028 0.000 0.976 61 G CA 0.978 45.879 45.100 -0.332 0.000 0.655 61 G HN 0.452 nan 8.290 nan 0.000 0.533 62 I N -3.491 117.183 120.570 0.173 0.000 2.994 62 I HA 0.891 5.057 4.170 -0.007 0.000 0.306 62 I C 0.150 176.460 176.117 0.322 0.000 1.195 62 I CA -1.251 60.200 61.300 0.253 0.000 1.001 62 I CB 1.838 39.933 38.000 0.158 0.000 1.244 62 I HN 0.491 nan 8.210 nan 0.000 0.437 63 A N 3.443 126.332 122.820 0.115 0.000 2.388 63 A HA 0.749 5.065 4.320 -0.007 0.000 0.257 63 A C -2.397 175.131 177.584 -0.093 0.000 1.095 63 A CA -1.313 50.715 52.037 -0.015 0.000 0.791 63 A CB -0.451 18.481 19.000 -0.114 0.000 1.029 63 A HN 0.643 nan 8.150 nan 0.000 0.489 64 P HA 0.227 nan 4.420 nan 0.000 0.277 64 P C -0.250 176.893 177.300 -0.260 0.000 1.240 64 P CA -0.212 62.457 63.100 -0.718 0.000 0.798 64 P CB 0.512 31.544 31.700 -1.113 0.000 0.979 65 M N 1.192 120.693 119.600 -0.165 0.000 2.245 65 M HA -0.019 4.457 4.480 -0.007 0.000 0.330 65 M C 1.780 178.043 176.300 -0.062 0.000 1.098 65 M CA -0.227 55.031 55.300 -0.071 0.000 1.172 65 M CB 0.344 32.928 32.600 -0.027 0.000 1.467 65 M HN 0.089 nan 8.290 nan 0.000 0.454 66 V N 2.277 122.170 119.914 -0.034 0.000 2.324 66 V HA -0.316 3.800 4.120 -0.007 0.000 0.250 66 V C 2.429 178.513 176.094 -0.017 0.000 1.060 66 V CA 2.535 64.824 62.300 -0.018 0.000 1.042 66 V CB -0.985 30.843 31.823 0.010 0.000 0.650 66 V HN 0.903 nan 8.190 nan 0.000 0.450 67 R N 0.155 120.648 120.500 -0.012 0.000 2.148 67 R HA -0.071 4.265 4.340 -0.007 0.000 0.227 67 R C 2.071 178.355 176.300 -0.027 0.000 1.103 67 R CA 1.833 57.926 56.100 -0.012 0.000 0.983 67 R CB -0.520 29.779 30.300 -0.002 0.000 0.874 67 R HN 0.442 nan 8.270 nan 0.000 0.451 68 I N 0.987 121.540 120.570 -0.029 0.000 2.406 68 I HA -0.172 3.994 4.170 -0.007 0.000 0.249 68 I C 2.290 178.355 176.117 -0.086 0.000 1.122 68 I CA 0.413 61.701 61.300 -0.019 0.000 1.431 68 I CB -0.120 37.876 38.000 -0.006 0.000 1.087 68 I HN 0.155 nan 8.210 nan 0.000 0.424 69 L N 0.266 121.443 121.223 -0.076 0.000 2.017 69 L HA -0.178 4.158 4.340 -0.007 0.000 0.208 69 L C 2.521 179.238 176.870 -0.256 0.000 1.073 69 L CA 1.940 56.680 54.840 -0.166 0.000 0.745 69 L CB -0.619 41.428 42.059 -0.019 0.000 0.894 69 L HN 0.050 nan 8.230 nan 0.000 0.432 70 S N -0.418 115.213 115.700 -0.115 0.000 2.356 70 S HA -0.234 4.232 4.470 -0.007 0.000 0.223 70 S C 1.973 176.493 174.600 -0.133 0.000 1.032 70 S CA 1.704 59.860 58.200 -0.074 0.000 1.005 70 S CB -0.346 62.845 63.200 -0.016 0.000 0.867 70 S HN 0.465 nan 8.310 nan 0.000 0.449 71 K N 1.077 121.399 120.400 -0.131 0.000 2.002 71 K HA -0.093 4.223 4.320 -0.007 0.000 0.209 71 K C 1.769 178.257 176.600 -0.187 0.000 1.048 71 K CA 1.660 57.873 56.287 -0.122 0.000 0.930 71 K CB -0.164 32.295 32.500 -0.067 0.000 0.714 71 K HN 0.195 nan 8.250 nan 0.000 0.438 72 N N -0.663 117.860 118.700 -0.295 0.000 2.188 72 N HA -0.099 4.637 4.740 -0.007 0.000 0.184 72 N C 1.473 176.711 175.510 -0.453 0.000 1.018 72 N CA 1.444 54.266 53.050 -0.381 0.000 0.858 72 N CB -0.104 38.008 38.487 -0.626 0.000 0.989 72 N HN 0.099 nan 8.380 nan 0.000 0.426 73 T N -1.665 112.568 114.554 -0.535 0.000 3.014 73 T HA 0.140 4.486 4.350 -0.007 0.000 0.263 73 T C 1.324 175.715 174.700 -0.515 0.000 1.078 73 T CA 1.062 62.911 62.100 -0.419 0.000 1.135 73 T CB -0.343 68.401 68.868 -0.206 0.000 0.895 73 T HN 0.443 nan 8.240 nan 0.000 0.480 74 G N 0.655 109.231 108.800 -0.373 0.000 2.205 74 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.261 74 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.261 74 G C 0.014 174.723 174.900 -0.318 0.000 0.980 74 G CA -0.070 44.818 45.100 -0.354 0.000 0.632 74 G HN 0.487 nan 8.290 nan 0.000 0.533 75 F N 2.016 121.922 119.950 -0.073 0.000 2.421 75 F HA 0.592 5.114 4.527 -0.009 0.000 0.358 75 F C 0.988 176.769 175.800 -0.031 0.000 1.115 75 F CA -0.795 57.180 58.000 -0.043 0.000 1.160 75 F CB 1.073 40.053 39.000 -0.034 0.000 1.123 75 F HN -0.047 nan 8.300 nan 0.000 0.508 76 K N 1.800 122.302 120.400 0.171 0.000 2.230 76 K HA 0.077 4.393 4.320 -0.007 0.000 0.253 76 K C 1.132 177.809 176.600 0.128 0.000 1.008 76 K CA -0.413 55.937 56.287 0.105 0.000 0.910 76 K CB 0.440 32.985 32.500 0.075 0.000 0.994 76 K HN 0.494 nan 8.250 nan 0.000 0.495 77 L N 2.653 123.943 121.223 0.111 0.000 2.043 77 L HA -0.226 4.110 4.340 -0.007 0.000 0.212 77 L C 2.081 179.081 176.870 0.216 0.000 1.075 77 L CA 1.923 56.863 54.840 0.165 0.000 0.752 77 L CB -0.529 41.617 42.059 0.145 0.000 0.891 77 L HN 0.654 nan 8.230 nan 0.000 0.432 78 K N -0.486 119.992 120.400 0.129 0.000 2.032 78 K HA -0.230 4.086 4.320 -0.007 0.000 0.209 78 K C 1.898 178.571 176.600 0.122 0.000 1.048 78 K CA 2.005 58.356 56.287 0.106 0.000 0.927 78 K CB -0.147 32.385 32.500 0.052 0.000 0.712 78 K HN 0.505 nan 8.250 nan 0.000 0.441 79 E N 0.104 120.364 120.200 0.099 0.000 2.077 79 E HA -0.171 4.175 4.350 -0.007 0.000 0.193 79 E C 2.034 178.619 176.600 -0.026 0.000 0.989 79 E CA 1.434 57.861 56.400 0.045 0.000 0.800 79 E CB -0.038 29.736 29.700 0.124 0.000 0.746 79 E HN 0.120 nan 8.360 nan 0.000 0.452 80 V N 0.636 120.574 119.914 0.040 0.000 2.332 80 V HA -0.276 3.840 4.120 -0.007 0.000 0.248 80 V C 1.877 177.987 176.094 0.027 0.000 1.055 80 V CA 1.797 64.100 62.300 0.004 0.000 1.038 80 V CB -0.640 31.193 31.823 0.016 0.000 0.651 80 V HN 0.278 nan 8.190 nan 0.000 0.450 81 Y N 0.391 120.711 120.300 0.034 0.000 2.373 81 Y HA -0.132 4.418 4.550 0.000 0.000 0.293 81 Y C 2.531 178.438 175.900 0.012 0.000 1.129 81 Y CA 1.420 59.546 58.100 0.044 0.000 1.226 81 Y CB -0.105 38.372 38.460 0.028 0.000 1.000 81 Y HN 0.341 nan 8.280 nan 0.000 0.549 82 E N -0.143 120.113 120.200 0.094 0.000 2.106 82 E HA -0.165 4.181 4.350 -0.007 0.000 0.192 82 E C 1.955 178.503 176.600 -0.085 0.000 0.984 82 E CA 1.085 57.487 56.400 0.004 0.000 0.806 82 E CB -0.139 29.544 29.700 -0.027 0.000 0.750 82 E HN 0.450 nan 8.360 nan 0.000 0.458 83 L N -0.613 120.500 121.223 -0.182 0.000 2.068 83 L HA -0.013 4.323 4.340 -0.007 0.000 0.204 83 L C 0.414 177.041 176.870 -0.404 0.000 1.076 83 L CA 0.643 55.226 54.840 -0.427 0.000 0.753 83 L CB 0.135 41.792 42.059 -0.670 0.000 0.910 83 L HN 0.006 nan 8.230 nan 0.000 0.439 84 F N -0.632 119.263 119.950 -0.092 0.000 2.443 84 F HA 0.315 4.837 4.527 -0.009 0.000 0.369 84 F C -1.688 174.040 175.800 -0.121 0.000 1.090 84 F CA -1.962 55.986 58.000 -0.087 0.000 1.129 84 F CB 0.714 39.631 39.000 -0.138 0.000 1.367 84 F HN -0.244 nan 8.300 nan 0.000 0.465 85 P HA -0.203 nan 4.420 nan 0.000 0.216 85 P C 1.342 178.730 177.300 0.146 0.000 1.150 85 P CA 1.628 64.794 63.100 0.110 0.000 0.843 85 P CB 0.129 31.861 31.700 0.054 0.000 0.787 86 S N -2.458 113.289 115.700 0.079 0.000 2.593 86 S HA 0.422 4.888 4.470 -0.007 0.000 0.217 86 S C 1.063 175.661 174.600 -0.003 0.000 0.966 86 S CA 0.170 58.417 58.200 0.078 0.000 0.914 86 S CB -0.778 62.455 63.200 0.055 0.000 0.776 86 S HN 0.403 nan 8.310 nan 0.000 0.523 87 G N 2.159 110.790 108.800 -0.282 0.000 2.592 87 G HA2 -0.069 3.887 3.960 -0.007 0.000 0.684 87 G HA3 -0.069 3.887 3.960 -0.007 0.000 0.684 87 G C -2.493 172.159 174.900 -0.413 0.000 1.291 87 G CA -0.377 44.283 45.100 -0.732 0.000 0.891 87 G HN 0.100 nan 8.290 nan 0.000 0.544 88 P HA 0.038 nan 4.420 nan 0.000 0.222 88 P C 1.749 178.936 177.300 -0.189 0.000 1.153 88 P CA 2.116 65.034 63.100 -0.304 0.000 0.798 88 P CB -0.079 31.499 31.700 -0.203 0.000 0.796 89 G N 1.018 109.761 108.800 -0.095 0.000 2.572 89 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.214 89 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.214 89 G C 1.659 176.630 174.900 0.118 0.000 1.246 89 G CA 0.601 45.703 45.100 0.004 0.000 0.835 89 G HN 0.223 nan 8.290 nan 0.000 0.551 90 K N 0.390 120.868 120.400 0.130 0.000 2.147 90 K HA 0.017 4.333 4.320 -0.007 0.000 0.205 90 K C 2.257 178.887 176.600 0.050 0.000 1.049 90 K CA 1.570 57.978 56.287 0.201 0.000 0.936 90 K CB -0.432 32.155 32.500 0.144 0.000 0.722 90 K HN 0.288 nan 8.250 nan 0.000 0.446 91 G N 0.067 108.864 108.800 -0.005 0.000 2.655 91 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.217 91 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.217 91 G C 1.516 176.366 174.900 -0.082 0.000 1.279 91 G CA 0.513 45.623 45.100 0.017 0.000 0.870 91 G HN 0.350 nan 8.290 nan 0.000 0.560 92 A N -0.183 122.357 122.820 -0.466 0.000 1.902 92 A HA -0.083 4.233 4.320 -0.007 0.000 0.217 92 A C 2.543 179.975 177.584 -0.254 0.000 1.181 92 A CA 1.974 53.556 52.037 -0.759 0.000 0.623 92 A CB -1.105 17.176 19.000 -1.198 0.000 0.818 92 A HN 0.427 nan 8.150 nan 0.000 0.443 93 C N -0.878 118.344 119.300 -0.130 0.000 2.429 93 C HA -0.050 4.406 4.460 -0.007 0.000 0.277 93 C C 2.747 177.807 174.990 0.117 0.000 1.262 93 C CA 1.422 60.446 59.018 0.009 0.000 1.733 93 C CB -0.938 26.845 27.740 0.072 0.000 2.010 93 C HN 0.788 nan 8.230 nan 0.000 0.483 94 K N 0.590 121.004 120.400 0.022 0.000 2.002 94 K HA -0.115 4.201 4.320 -0.007 0.000 0.209 94 K C 1.959 178.652 176.600 0.154 0.000 1.048 94 K CA 1.783 57.886 56.287 -0.306 0.000 0.930 94 K CB -0.299 31.697 32.500 -0.839 0.000 0.714 94 K HN 0.385 nan 8.250 nan 0.000 0.438 95 M N 0.102 119.798 119.600 0.160 0.000 2.296 95 M HA -0.055 4.421 4.480 -0.007 0.000 0.265 95 M C 2.110 178.731 176.300 0.535 0.000 1.064 95 M CA 1.394 56.901 55.300 0.344 0.000 1.109 95 M CB -0.068 32.678 32.600 0.242 0.000 1.396 95 M HN 0.347 nan 8.290 nan 0.000 0.430 96 A N -0.281 122.697 122.820 0.263 0.000 2.169 96 A HA 0.349 4.665 4.320 -0.007 0.000 0.212 96 A C 1.754 179.293 177.584 -0.075 0.000 1.153 96 A CA 0.925 53.005 52.037 0.071 0.000 0.756 96 A CB -0.554 18.428 19.000 -0.031 0.000 0.813 96 A HN 0.617 nan 8.150 nan 0.000 0.471 97 G N -1.246 107.653 108.800 0.165 0.000 2.141 97 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.242 97 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.242 97 G C 0.133 175.144 174.900 0.186 0.000 0.982 97 G CA 0.264 45.465 45.100 0.169 0.000 0.662 97 G HN 0.394 nan 8.290 nan 0.000 0.527 98 L N 0.385 121.605 121.223 -0.005 0.000 2.466 98 L HA 0.371 4.707 4.340 -0.007 0.000 0.257 98 L C -1.422 175.346 176.870 -0.170 0.000 1.189 98 L CA -1.830 52.809 54.840 -0.335 0.000 0.813 98 L CB 0.087 41.879 42.059 -0.445 0.000 1.118 98 L HN -0.075 nan 8.230 nan 0.000 0.471 99 P HA 0.045 nan 4.420 nan 0.000 0.269 99 P C -0.756 176.396 177.300 -0.246 0.000 1.209 99 P CA -0.347 62.635 63.100 -0.196 0.000 0.776 99 P CB 0.462 32.041 31.700 -0.203 0.000 0.876 100 K N 3.437 123.589 120.400 -0.413 0.000 2.489 100 K HA 0.096 4.412 4.320 -0.007 0.000 0.278 100 K C -2.042 174.285 176.600 -0.455 0.000 1.000 100 K CA -1.032 54.734 56.287 -0.867 0.000 1.012 100 K CB -0.586 31.324 32.500 -0.984 0.000 0.903 100 K HN 0.318 nan 8.250 nan 0.000 0.485 101 P HA 0.007 nan 4.420 nan 0.000 0.268 101 P C -0.918 176.279 177.300 -0.171 0.000 1.204 101 P CA -0.123 62.856 63.100 -0.201 0.000 0.768 101 P CB 1.026 32.648 31.700 -0.131 0.000 0.842 102 T N -0.659 113.825 114.554 -0.116 0.000 2.910 102 T HA 0.814 5.160 4.350 -0.007 0.000 0.287 102 T C 0.236 174.902 174.700 -0.055 0.000 1.050 102 T CA -0.094 61.955 62.100 -0.087 0.000 1.011 102 T CB 1.607 70.428 68.868 -0.078 0.000 1.195 102 T HN 0.720 nan 8.240 nan 0.000 0.540 103 G N -0.813 107.962 108.800 -0.042 0.000 2.526 103 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.250 103 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.250 103 G C -0.368 174.519 174.900 -0.022 0.000 1.289 103 G CA -0.517 44.566 45.100 -0.027 0.000 0.947 103 G HN 1.275 nan 8.290 nan 0.000 0.517 104 C N 2.253 121.544 119.300 -0.015 0.000 2.305 104 C HA 0.525 4.981 4.460 -0.007 0.000 0.378 104 C C 1.598 176.584 174.990 -0.007 0.000 1.047 104 C CA -0.122 58.891 59.018 -0.010 0.000 1.385 104 C CB -2.171 25.566 27.740 -0.006 0.000 1.825 104 C HN 1.022 nan 8.230 nan 0.000 0.508 105 V N 0.000 119.909 119.914 -0.008 0.000 2.409 105 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 105 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 105 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556