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 1kpb_1_B DATA FIRST_RESID 14 DATA SEQUENCE GGDTIFGKII RKEIPAKIIF EDDRCLAFHD ISPQAPTHFL VIPKKHISQI DATA SEQUENCE SVAEDDDESL LGHLMIVGKK CAADLGLNKG YRMVVNEGSD GGQSVYHVHL DATA SEQUENCE HVLGGRQMHW PPG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.992 174.900 0.153 0.000 0.946 14 G CA 0.000 45.210 45.100 0.184 0.000 0.502 15 G N 1.803 110.592 108.800 -0.018 0.000 2.423 15 G HA2 0.344 4.304 3.960 0.000 0.000 0.684 15 G HA3 0.344 4.304 3.960 0.000 0.000 0.684 15 G C 0.107 174.890 174.900 -0.195 0.000 1.309 15 G CA 0.218 45.127 45.100 -0.317 0.000 0.950 15 G HN 1.018 nan 8.290 nan 0.000 0.587 16 D N -0.822 119.429 120.400 -0.249 0.000 2.342 16 D HA 0.151 4.791 4.640 0.000 0.000 0.221 16 D C 1.221 177.477 176.300 -0.074 0.000 1.101 16 D CA 0.942 54.881 54.000 -0.101 0.000 0.837 16 D CB 0.223 40.995 40.800 -0.046 0.000 0.938 16 D HN 0.847 nan 8.370 nan 0.000 0.508 17 T N -2.436 112.065 114.554 -0.087 0.000 2.870 17 T HA 0.380 4.730 4.350 0.000 0.000 0.277 17 T C 1.505 176.138 174.700 -0.112 0.000 1.000 17 T CA -0.699 61.356 62.100 -0.076 0.000 0.982 17 T CB 1.002 69.843 68.868 -0.044 0.000 1.249 17 T HN -0.208 nan 8.240 nan 0.000 0.589 18 I N -0.263 120.186 120.570 -0.201 0.000 2.226 18 I HA -0.015 4.155 4.170 0.000 0.000 0.245 18 I C 2.121 178.168 176.117 -0.115 0.000 1.100 18 I CA 1.346 62.527 61.300 -0.198 0.000 1.374 18 I CB -0.877 36.934 38.000 -0.314 0.000 1.057 18 I HN 0.476 nan 8.210 nan 0.000 0.413 19 F N 1.258 121.121 119.950 -0.145 0.000 2.269 19 F HA -0.069 4.458 4.527 0.000 0.000 0.301 19 F C 2.510 178.156 175.800 -0.255 0.000 1.082 19 F CA 0.934 58.780 58.000 -0.257 0.000 1.360 19 F CB -1.776 36.937 39.000 -0.478 0.000 1.041 19 F HN 0.099 nan 8.300 nan 0.000 0.512 20 G N -0.115 108.680 108.800 -0.009 0.000 2.421 20 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 20 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 20 G C 1.834 176.713 174.900 -0.034 0.000 1.171 20 G CA 0.536 45.624 45.100 -0.020 0.000 0.775 20 G HN 0.267 nan 8.290 nan 0.000 0.543 21 K N -0.188 120.182 120.400 -0.050 0.000 2.147 21 K HA 0.062 4.382 4.320 0.000 0.000 0.205 21 K C 2.384 178.933 176.600 -0.084 0.000 1.049 21 K CA 0.767 57.017 56.287 -0.061 0.000 0.936 21 K CB -0.167 32.294 32.500 -0.065 0.000 0.722 21 K HN 0.350 nan 8.250 nan 0.000 0.446 22 I N 0.644 121.148 120.570 -0.110 0.000 2.333 22 I HA -0.216 3.954 4.170 0.000 0.000 0.246 22 I C 2.135 178.157 176.117 -0.159 0.000 1.106 22 I CA 0.966 62.146 61.300 -0.200 0.000 1.411 22 I CB -0.138 37.630 38.000 -0.387 0.000 1.082 22 I HN 0.090 nan 8.210 nan 0.000 0.420 23 I N 0.560 121.070 120.570 -0.099 0.000 2.226 23 I HA -0.253 3.917 4.170 0.000 0.000 0.245 23 I C 2.167 178.260 176.117 -0.040 0.000 1.100 23 I CA 1.402 62.671 61.300 -0.051 0.000 1.374 23 I CB -0.314 37.686 38.000 0.000 0.000 1.057 23 I HN 0.123 nan 8.210 nan 0.000 0.413 24 R N 1.011 121.488 120.500 -0.038 0.000 2.328 24 R HA 0.008 4.348 4.340 0.000 0.000 0.200 24 R C 0.264 176.538 176.300 -0.044 0.000 0.983 24 R CA 0.092 56.173 56.100 -0.031 0.000 1.062 24 R CB -0.034 30.251 30.300 -0.025 0.000 0.956 24 R HN 0.200 nan 8.270 nan 0.000 0.479 25 K N -0.393 119.969 120.400 -0.063 0.000 3.088 25 K HA -0.266 4.054 4.320 0.000 0.000 0.273 25 K C 0.243 176.807 176.600 -0.060 0.000 1.111 25 K CA 1.119 57.364 56.287 -0.069 0.000 0.803 25 K CB -1.009 31.457 32.500 -0.056 0.000 1.226 25 K HN 0.388 nan 8.250 nan 0.000 0.485 26 E N 0.174 120.338 120.200 -0.059 0.000 2.216 26 E HA -0.013 4.337 4.350 0.000 0.000 0.192 26 E C 0.807 177.374 176.600 -0.056 0.000 0.988 26 E CA 1.067 57.437 56.400 -0.050 0.000 0.834 26 E CB 0.109 29.783 29.700 -0.044 0.000 0.772 26 E HN 0.568 nan 8.360 nan 0.000 0.479 27 I N -1.523 119.003 120.570 -0.074 0.000 2.545 27 I HA 0.493 4.663 4.170 0.000 0.000 0.292 27 I C -2.819 173.238 176.117 -0.099 0.000 1.040 27 I CA -3.086 58.168 61.300 -0.076 0.000 1.068 27 I CB 1.814 39.768 38.000 -0.076 0.000 1.251 27 I HN -0.321 nan 8.210 nan 0.000 0.424 28 P HA 0.542 nan 4.420 nan 0.000 0.272 28 P C -0.904 176.330 177.300 -0.110 0.000 1.230 28 P CA -0.282 62.768 63.100 -0.084 0.000 0.788 28 P CB 1.016 32.686 31.700 -0.050 0.000 0.949 29 A N 0.652 123.407 122.820 -0.109 0.000 2.594 29 A HA 0.371 4.691 4.320 0.000 0.000 0.296 29 A C -1.034 176.551 177.584 0.002 0.000 1.061 29 A CA -0.811 51.165 52.037 -0.101 0.000 0.689 29 A CB 1.000 19.776 19.000 -0.373 0.000 1.280 29 A HN 0.390 nan 8.150 nan 0.000 0.406 30 K N 2.253 122.721 120.400 0.113 0.000 2.167 30 K HA 0.206 4.526 4.320 0.000 0.000 0.275 30 K C -0.272 176.456 176.600 0.215 0.000 1.103 30 K CA -0.172 56.217 56.287 0.170 0.000 0.963 30 K CB -0.206 32.441 32.500 0.245 0.000 1.243 30 K HN 0.471 nan 8.250 nan 0.000 0.407 31 I N 4.116 124.755 120.570 0.114 0.000 2.588 31 I HA -0.028 4.142 4.170 0.000 0.000 0.283 31 I C 1.460 177.616 176.117 0.066 0.000 1.119 31 I CA 0.203 61.562 61.300 0.099 0.000 1.419 31 I CB 0.471 38.490 38.000 0.032 0.000 1.394 31 I HN 0.551 nan 8.210 nan 0.000 0.562 32 I N 5.261 125.842 120.570 0.019 0.000 3.339 32 I HA 0.131 4.301 4.170 0.000 0.000 0.285 32 I C 0.093 176.253 176.117 0.073 0.000 1.201 32 I CA 0.527 61.802 61.300 -0.041 0.000 1.434 32 I CB 0.401 38.221 38.000 -0.301 0.000 1.152 32 I HN 0.472 nan 8.210 nan 0.000 0.443 33 F N 0.758 120.660 119.950 -0.081 0.000 2.703 33 F HA 0.508 5.035 4.527 0.000 0.000 0.308 33 F C -1.395 174.398 175.800 -0.012 0.000 1.126 33 F CA -0.575 57.393 58.000 -0.054 0.000 0.959 33 F CB 1.376 40.325 39.000 -0.084 0.000 1.297 33 F HN -0.150 nan 8.300 nan 0.000 0.441 34 E N 3.411 122.953 120.200 -1.097 0.000 2.375 34 E HA 0.460 4.810 4.350 0.000 0.000 0.280 34 E C -2.266 173.784 176.600 -0.917 0.000 0.972 34 E CA -0.622 55.334 56.400 -0.739 0.000 0.782 34 E CB 2.258 31.777 29.700 -0.302 0.000 1.229 34 E HN 0.727 nan 8.360 nan 0.000 0.439 35 D N 1.507 121.650 120.400 -0.428 0.000 2.812 35 D HA 0.091 4.731 4.640 0.000 0.000 0.318 35 D C 0.410 176.691 176.300 -0.031 0.000 1.234 35 D CA -0.323 53.566 54.000 -0.184 0.000 0.989 35 D CB 0.025 40.843 40.800 0.030 0.000 1.442 35 D HN 0.446 nan 8.370 nan 0.000 0.537 36 D N -0.495 119.912 120.400 0.011 0.000 2.310 36 D HA -0.133 4.507 4.640 0.000 0.000 0.212 36 D C 1.097 177.427 176.300 0.050 0.000 0.965 36 D CA 0.744 54.755 54.000 0.018 0.000 0.879 36 D CB 0.130 40.936 40.800 0.009 0.000 0.921 36 D HN 0.360 nan 8.370 nan 0.000 0.510 37 R N -0.601 119.958 120.500 0.098 0.000 2.279 37 R HA 0.243 4.583 4.340 0.000 0.000 0.195 37 R C 0.641 177.056 176.300 0.192 0.000 0.905 37 R CA 0.535 56.712 56.100 0.128 0.000 1.044 37 R CB 0.780 31.134 30.300 0.091 0.000 1.056 37 R HN 0.375 nan 8.270 nan 0.000 0.535 38 C N -2.037 117.396 119.300 0.221 0.000 3.332 38 C HA 0.757 5.217 4.460 0.000 0.000 0.329 38 C C -1.703 173.389 174.990 0.169 0.000 1.434 38 C CA -1.452 57.690 59.018 0.207 0.000 1.314 38 C CB 1.005 28.888 27.740 0.239 0.000 1.664 38 C HN 0.120 nan 8.230 nan 0.000 0.457 39 L N 1.453 122.775 121.223 0.165 0.000 2.431 39 L HA 0.835 5.175 4.340 0.000 0.000 0.266 39 L C -0.278 176.715 176.870 0.205 0.000 0.978 39 L CA -0.276 54.670 54.840 0.178 0.000 0.822 39 L CB 1.816 43.978 42.059 0.172 0.000 1.310 39 L HN 1.411 nan 8.230 nan 0.000 0.409 40 A N 4.499 127.454 122.820 0.225 0.000 2.335 40 A HA 0.846 5.166 4.320 0.000 0.000 0.304 40 A C -1.316 176.326 177.584 0.098 0.000 1.118 40 A CA -0.356 51.739 52.037 0.098 0.000 0.757 40 A CB 0.509 19.577 19.000 0.113 0.000 1.188 40 A HN 0.691 nan 8.150 nan 0.000 0.460 41 F N -0.116 119.805 119.950 -0.049 0.000 2.643 41 F HA 0.592 5.119 4.527 0.000 0.000 0.314 41 F C -0.362 175.380 175.800 -0.098 0.000 1.096 41 F CA -1.122 56.815 58.000 -0.104 0.000 0.953 41 F CB 0.904 39.878 39.000 -0.044 0.000 1.345 41 F HN 0.524 nan 8.300 nan 0.000 0.468 42 H N 1.500 120.708 119.070 0.230 0.000 2.764 42 H HA 0.070 4.626 4.556 0.000 0.000 0.341 42 H C -0.671 174.741 175.328 0.140 0.000 1.072 42 H CA 0.325 56.463 56.048 0.151 0.000 1.444 42 H CB 1.043 30.873 29.762 0.113 0.000 1.458 42 H HN 0.634 nan 8.280 nan 0.000 0.572 43 D N 3.281 123.725 120.400 0.073 0.000 2.348 43 D HA -0.017 4.624 4.640 0.000 0.000 0.253 43 D C 1.554 177.879 176.300 0.042 0.000 1.161 43 D CA -0.321 53.644 54.000 -0.058 0.000 0.876 43 D CB 0.776 41.255 40.800 -0.535 0.000 1.160 43 D HN 0.608 nan 8.370 nan 0.000 0.459 44 I N 0.647 121.271 120.570 0.090 0.000 3.001 44 I HA -0.050 4.120 4.170 0.000 0.000 0.268 44 I C 0.378 176.532 176.117 0.061 0.000 1.267 44 I CA 0.335 61.683 61.300 0.079 0.000 1.472 44 I CB 0.077 38.123 38.000 0.076 0.000 1.089 44 I HN -0.017 nan 8.210 nan 0.000 0.468 45 S N 3.675 119.407 115.700 0.053 0.000 2.080 45 S HA 0.390 4.860 4.470 0.000 0.000 0.162 45 S C -2.326 172.345 174.600 0.118 0.000 1.618 45 S CA -1.039 57.208 58.200 0.077 0.000 1.200 45 S CB 0.248 63.497 63.200 0.082 0.000 1.135 45 S HN 0.269 nan 8.310 nan 0.000 0.455 46 P HA 0.152 nan 4.420 nan 0.000 0.268 46 P C -0.233 177.250 177.300 0.305 0.000 1.205 46 P CA -0.120 63.166 63.100 0.309 0.000 0.771 46 P CB 0.742 32.579 31.700 0.229 0.000 0.858 47 Q N 0.324 120.340 119.800 0.360 0.000 2.188 47 Q HA 0.502 4.842 4.340 0.000 0.000 0.212 47 Q C 0.192 176.196 176.000 0.007 0.000 0.846 47 Q CA -0.131 55.725 55.803 0.088 0.000 0.989 47 Q CB 0.714 29.437 28.738 -0.026 0.000 1.114 47 Q HN 0.634 nan 8.270 nan 0.000 0.488 48 A N -0.307 122.550 122.820 0.062 0.000 2.597 48 A HA 0.519 4.839 4.320 0.000 0.000 0.292 48 A C -2.372 175.272 177.584 0.101 0.000 1.057 48 A CA -0.919 51.143 52.037 0.041 0.000 0.674 48 A CB 0.504 19.491 19.000 -0.022 0.000 1.278 48 A HN -0.149 nan 8.150 nan 0.000 0.416 49 P HA -0.074 nan 4.420 nan 0.000 0.216 49 P C 0.528 177.905 177.300 0.130 0.000 1.154 49 P CA 1.810 64.963 63.100 0.088 0.000 0.865 49 P CB 0.177 31.916 31.700 0.066 0.000 0.789 50 T N -0.591 114.058 114.554 0.158 0.000 2.779 50 T HA 0.381 4.731 4.350 0.000 0.000 0.280 50 T C -0.906 173.977 174.700 0.305 0.000 0.987 50 T CA -0.148 62.096 62.100 0.241 0.000 0.966 50 T CB 0.601 69.605 68.868 0.225 0.000 0.933 50 T HN -0.000 nan 8.240 nan 0.000 0.442 51 H N 3.893 123.111 119.070 0.246 0.000 3.275 51 H HA 0.440 4.996 4.556 0.000 0.000 0.326 51 H C -1.604 173.859 175.328 0.225 0.000 1.096 51 H CA -1.639 54.508 56.048 0.164 0.000 1.579 51 H CB -0.048 29.789 29.762 0.124 0.000 1.834 51 H HN 0.569 nan 8.280 nan 0.000 0.510 52 F N 3.009 123.033 119.950 0.123 0.000 2.631 52 F HA 0.789 5.316 4.527 0.000 0.000 0.328 52 F C -1.712 173.931 175.800 -0.261 0.000 1.067 52 F CA -1.311 56.575 58.000 -0.190 0.000 0.969 52 F CB 1.364 40.151 39.000 -0.355 0.000 1.332 52 F HN 0.211 nan 8.300 nan 0.000 0.490 53 L N 2.132 123.104 121.223 -0.419 0.000 2.342 53 L HA 0.783 5.123 4.340 0.000 0.000 0.271 53 L C -1.091 175.462 176.870 -0.529 0.000 1.008 53 L CA -1.368 53.088 54.840 -0.639 0.000 0.818 53 L CB 2.065 43.527 42.059 -0.995 0.000 1.296 53 L HN 0.546 nan 8.230 nan 0.000 0.427 54 V N 3.807 123.510 119.914 -0.351 0.000 2.407 54 V HA 0.499 4.619 4.120 0.000 0.000 0.291 54 V C -0.208 175.786 176.094 -0.167 0.000 1.018 54 V CA -0.472 61.724 62.300 -0.173 0.000 0.842 54 V CB 1.762 33.537 31.823 -0.080 0.000 0.996 54 V HN 0.616 nan 8.190 nan 0.000 0.426 55 I N 3.516 124.020 120.570 -0.110 0.000 2.569 55 I HA 0.785 4.955 4.170 0.000 0.000 0.296 55 I C -2.737 173.448 176.117 0.115 0.000 1.028 55 I CA -2.654 58.626 61.300 -0.033 0.000 1.082 55 I CB 3.028 40.894 38.000 -0.223 0.000 1.264 55 I HN 0.362 nan 8.210 nan 0.000 0.429 56 P HA 0.235 nan 4.420 nan 0.000 0.278 56 P C -0.561 176.904 177.300 0.275 0.000 1.238 56 P CA -0.363 62.860 63.100 0.206 0.000 0.794 56 P CB 1.571 33.365 31.700 0.158 0.000 0.955 57 K N 0.969 121.489 120.400 0.201 0.000 2.217 57 K HA -0.055 4.266 4.320 0.000 0.000 0.202 57 K C 1.135 177.871 176.600 0.227 0.000 1.051 57 K CA 0.785 57.188 56.287 0.194 0.000 0.952 57 K CB -0.016 32.557 32.500 0.121 0.000 0.736 57 K HN 0.407 nan 8.250 nan 0.000 0.453 58 K N 1.998 122.503 120.400 0.176 0.000 2.379 58 K HA -0.052 4.269 4.320 0.000 0.000 0.284 58 K C -0.704 175.976 176.600 0.134 0.000 1.044 58 K CA -0.060 56.308 56.287 0.135 0.000 0.974 58 K CB 0.381 32.925 32.500 0.073 0.000 0.962 58 K HN 0.111 nan 8.250 nan 0.000 0.474 59 H N 6.476 125.564 119.070 0.029 0.000 3.015 59 H HA 0.131 4.687 4.556 0.000 0.000 0.268 59 H C -0.782 174.451 175.328 -0.158 0.000 1.113 59 H CA -0.244 55.728 56.048 -0.126 0.000 1.479 59 H CB 0.199 29.979 29.762 0.030 0.000 1.493 59 H HN 0.495 nan 8.280 nan 0.000 0.486 60 I N 5.221 125.443 120.570 -0.580 0.000 2.382 60 I HA -0.041 4.129 4.170 0.000 0.000 0.286 60 I C 1.553 177.361 176.117 -0.514 0.000 1.002 60 I CA -0.408 60.634 61.300 -0.429 0.000 1.135 60 I CB 1.926 39.805 38.000 -0.201 0.000 1.288 60 I HN 0.632 nan 8.210 nan 0.000 0.448 61 S N 4.827 120.234 115.700 -0.488 0.000 2.370 61 S HA -0.147 4.323 4.470 0.000 0.000 0.226 61 S C 0.587 175.213 174.600 0.044 0.000 1.033 61 S CA 0.789 58.898 58.200 -0.151 0.000 1.011 61 S CB -0.162 63.048 63.200 0.016 0.000 0.852 61 S HN 0.785 nan 8.310 nan 0.000 0.457 62 Q N -1.482 118.318 119.800 -0.000 0.000 2.578 62 Q HA 0.475 4.815 4.340 0.000 0.000 0.284 62 Q C 0.142 176.130 176.000 -0.019 0.000 0.960 62 Q CA -0.759 55.045 55.803 0.002 0.000 0.809 62 Q CB 0.786 29.566 28.738 0.071 0.000 1.462 62 Q HN 0.081 nan 8.270 nan 0.000 0.392 63 I N 2.160 122.712 120.570 -0.030 0.000 2.335 63 I HA -0.273 3.897 4.170 0.000 0.000 0.251 63 I C 2.047 178.157 176.117 -0.011 0.000 1.129 63 I CA 2.527 63.811 61.300 -0.026 0.000 1.402 63 I CB -0.031 37.950 38.000 -0.032 0.000 1.069 63 I HN 0.793 nan 8.210 nan 0.000 0.424 64 S N -0.235 115.466 115.700 0.002 0.000 2.442 64 S HA -0.124 4.346 4.470 0.000 0.000 0.236 64 S C 1.608 176.211 174.600 0.006 0.000 1.007 64 S CA 1.064 59.270 58.200 0.009 0.000 0.965 64 S CB -1.179 62.035 63.200 0.024 0.000 0.773 64 S HN 0.456 nan 8.310 nan 0.000 0.504 65 V N -2.093 117.821 119.914 0.000 0.000 3.376 65 V HA 0.711 4.831 4.120 0.000 0.000 0.313 65 V C 0.711 176.793 176.094 -0.020 0.000 1.393 65 V CA -0.621 61.674 62.300 -0.008 0.000 1.125 65 V CB -1.054 30.764 31.823 -0.009 0.000 1.037 65 V HN 0.540 nan 8.190 nan 0.000 0.440 66 A N 0.876 123.684 122.820 -0.020 0.000 2.498 66 A HA 0.413 4.733 4.320 0.000 0.000 0.239 66 A C 0.390 177.966 177.584 -0.013 0.000 1.068 66 A CA 0.001 52.025 52.037 -0.022 0.000 0.766 66 A CB 0.000 18.990 19.000 -0.017 0.000 1.003 66 A HN 0.692 nan 8.150 nan 0.000 0.497 67 E N 0.536 120.729 120.200 -0.012 0.000 2.280 67 E HA 0.146 4.496 4.350 0.000 0.000 0.264 67 E C -0.231 176.367 176.600 -0.003 0.000 1.064 67 E CA -0.673 55.723 56.400 -0.007 0.000 0.900 67 E CB 0.697 30.393 29.700 -0.006 0.000 1.123 67 E HN 0.663 nan 8.360 nan 0.000 0.418 68 D N 1.064 121.464 120.400 -0.001 0.000 2.182 68 D HA -0.181 4.459 4.640 0.000 0.000 0.201 68 D C 1.322 177.623 176.300 0.002 0.000 0.986 68 D CA 1.132 55.133 54.000 0.001 0.000 0.847 68 D CB -0.074 40.726 40.800 0.001 0.000 0.942 68 D HN 0.519 nan 8.370 nan 0.000 0.467 69 D N -0.000 120.401 120.400 0.002 0.000 2.348 69 D HA -0.133 4.507 4.640 0.000 0.000 0.216 69 D C 0.582 176.884 176.300 0.004 0.000 0.970 69 D CA 0.553 54.555 54.000 0.002 0.000 0.889 69 D CB -0.064 40.737 40.800 0.002 0.000 0.912 69 D HN 0.057 nan 8.370 nan 0.000 0.524 70 D N 1.305 121.708 120.400 0.004 0.000 2.349 70 D HA -0.086 4.554 4.640 0.000 0.000 0.224 70 D C 2.003 178.311 176.300 0.013 0.000 1.029 70 D CA 0.296 54.300 54.000 0.007 0.000 0.879 70 D CB 0.102 40.902 40.800 0.000 0.000 0.906 70 D HN 0.709 nan 8.370 nan 0.000 0.528 71 E N 0.306 120.513 120.200 0.012 0.000 2.153 71 E HA -0.155 4.195 4.350 0.000 0.000 0.194 71 E C 1.848 178.464 176.600 0.025 0.000 0.988 71 E CA 1.145 57.555 56.400 0.016 0.000 0.811 71 E CB -0.120 29.587 29.700 0.012 0.000 0.746 71 E HN -0.034 nan 8.360 nan 0.000 0.466 72 S N 0.161 115.875 115.700 0.023 0.000 2.368 72 S HA -0.116 4.354 4.470 0.000 0.000 0.224 72 S C 1.924 176.557 174.600 0.054 0.000 1.029 72 S CA 0.901 59.118 58.200 0.029 0.000 0.988 72 S CB -0.328 62.877 63.200 0.009 0.000 0.838 72 S HN 0.377 nan 8.310 nan 0.000 0.462 73 L N 1.778 123.030 121.223 0.048 0.000 2.046 73 L HA 0.060 4.400 4.340 0.000 0.000 0.208 73 L C 2.116 179.053 176.870 0.111 0.000 1.077 73 L CA 1.701 56.590 54.840 0.082 0.000 0.747 73 L CB -0.824 41.270 42.059 0.057 0.000 0.896 73 L HN 0.394 nan 8.230 nan 0.000 0.432 74 L N -0.638 120.624 121.223 0.065 0.000 2.017 74 L HA -0.146 4.194 4.340 0.000 0.000 0.208 74 L C 2.515 179.416 176.870 0.051 0.000 1.073 74 L CA 1.457 56.325 54.840 0.047 0.000 0.745 74 L CB -1.402 40.671 42.059 0.024 0.000 0.894 74 L HN 0.467 nan 8.230 nan 0.000 0.432 75 G N -1.977 106.859 108.800 0.059 0.000 2.448 75 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 75 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 75 G C 1.482 176.431 174.900 0.082 0.000 1.127 75 G CA 0.558 45.691 45.100 0.055 0.000 0.766 75 G HN 0.467 nan 8.290 nan 0.000 0.552 76 H N 0.431 119.506 119.070 0.009 0.000 2.357 76 H HA 0.042 4.599 4.556 0.000 0.000 0.301 76 H C 2.553 177.884 175.328 0.004 0.000 1.082 76 H CA 0.962 57.017 56.048 0.011 0.000 1.342 76 H CB 0.012 29.793 29.762 0.032 0.000 1.389 76 H HN 0.279 nan 8.280 nan 0.000 0.511 77 L N 0.133 121.350 121.223 -0.010 0.000 2.042 77 L HA -0.255 4.085 4.340 0.000 0.000 0.210 77 L C 2.853 179.659 176.870 -0.107 0.000 1.076 77 L CA 1.298 56.093 54.840 -0.075 0.000 0.749 77 L CB -0.394 41.658 42.059 -0.013 0.000 0.893 77 L HN 0.351 nan 8.230 nan 0.000 0.432 78 M N -0.951 118.612 119.600 -0.062 0.000 2.156 78 M HA -0.170 4.310 4.480 0.000 0.000 0.264 78 M C 2.285 178.542 176.300 -0.070 0.000 1.067 78 M CA 1.375 56.645 55.300 -0.050 0.000 1.131 78 M CB -0.217 32.377 32.600 -0.011 0.000 1.368 78 M HN 0.135 nan 8.290 nan 0.000 0.416 79 I N -0.040 120.479 120.570 -0.085 0.000 2.226 79 I HA -0.207 3.963 4.170 0.000 0.000 0.245 79 I C 2.402 178.398 176.117 -0.201 0.000 1.100 79 I CA 1.428 62.668 61.300 -0.099 0.000 1.374 79 I CB -1.043 36.927 38.000 -0.049 0.000 1.057 79 I HN 0.108 nan 8.210 nan 0.000 0.413 80 V N 1.033 120.745 119.914 -0.338 0.000 2.427 80 V HA -0.167 3.953 4.120 0.000 0.000 0.248 80 V C 2.626 178.557 176.094 -0.271 0.000 1.051 80 V CA 1.853 63.877 62.300 -0.460 0.000 1.048 80 V CB -1.282 30.198 31.823 -0.571 0.000 0.666 80 V HN 0.506 nan 8.190 nan 0.000 0.456 81 G N 1.258 109.967 108.800 -0.152 0.000 2.402 81 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 81 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 81 G C 1.506 176.347 174.900 -0.099 0.000 1.162 81 G CA 1.144 46.209 45.100 -0.058 0.000 0.777 81 G HN 0.664 nan 8.290 nan 0.000 0.539 82 K N 0.742 121.083 120.400 -0.099 0.000 2.148 82 K HA 0.113 4.433 4.320 0.000 0.000 0.204 82 K C 2.123 178.671 176.600 -0.087 0.000 1.050 82 K CA 1.294 57.545 56.287 -0.060 0.000 0.942 82 K CB -0.151 32.403 32.500 0.090 0.000 0.724 82 K HN 0.232 nan 8.250 nan 0.000 0.446 83 K N 0.369 120.691 120.400 -0.130 0.000 2.062 83 K HA -0.009 4.311 4.320 0.000 0.000 0.205 83 K C 2.158 178.656 176.600 -0.170 0.000 1.051 83 K CA 1.419 57.615 56.287 -0.151 0.000 0.941 83 K CB -0.340 32.023 32.500 -0.228 0.000 0.719 83 K HN 0.191 nan 8.250 nan 0.000 0.440 84 C N 0.803 119.975 119.300 -0.213 0.000 2.446 84 C HA -0.048 4.412 4.460 0.000 0.000 0.277 84 C C 2.905 177.758 174.990 -0.228 0.000 1.275 84 C CA 0.763 59.611 59.018 -0.282 0.000 1.727 84 C CB -0.857 26.603 27.740 -0.467 0.000 2.010 84 C HN 0.535 nan 8.230 nan 0.000 0.486 85 A N 0.650 123.401 122.820 -0.115 0.000 1.908 85 A HA -0.002 4.318 4.320 0.000 0.000 0.218 85 A C 2.349 179.876 177.584 -0.095 0.000 1.181 85 A CA 2.216 54.153 52.037 -0.166 0.000 0.627 85 A CB -0.835 17.703 19.000 -0.770 0.000 0.818 85 A HN 0.583 nan 8.150 nan 0.000 0.445 86 A N -0.132 122.647 122.820 -0.069 0.000 1.873 86 A HA -0.134 4.186 4.320 0.000 0.000 0.215 86 A C 1.771 179.341 177.584 -0.022 0.000 1.186 86 A CA 1.739 53.774 52.037 -0.004 0.000 0.616 86 A CB -0.544 18.461 19.000 0.008 0.000 0.823 86 A HN 0.441 nan 8.150 nan 0.000 0.442 87 D N 0.161 120.525 120.400 -0.060 0.000 2.144 87 D HA -0.093 4.547 4.640 0.000 0.000 0.199 87 D C 1.563 177.835 176.300 -0.047 0.000 0.984 87 D CA 0.918 54.885 54.000 -0.055 0.000 0.834 87 D CB -0.294 40.458 40.800 -0.081 0.000 0.955 87 D HN 0.435 nan 8.370 nan 0.000 0.465 88 L N -0.285 120.897 121.223 -0.068 0.000 2.650 88 L HA 0.138 4.478 4.340 0.000 0.000 0.235 88 L C 1.278 178.156 176.870 0.014 0.000 1.149 88 L CA 0.247 55.068 54.840 -0.033 0.000 0.887 88 L CB -0.288 41.736 42.059 -0.057 0.000 1.021 88 L HN 0.094 nan 8.230 nan 0.000 0.441 89 G N 0.615 109.424 108.800 0.015 0.000 2.176 89 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 89 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 89 G C 0.317 175.255 174.900 0.064 0.000 1.024 89 G CA -0.204 44.917 45.100 0.036 0.000 0.755 89 G HN 0.319 nan 8.290 nan 0.000 0.507 90 L N 1.154 122.431 121.223 0.090 0.000 2.533 90 L HA 0.159 4.499 4.340 0.000 0.000 0.239 90 L C 1.730 178.714 176.870 0.191 0.000 1.376 90 L CA 0.085 55.020 54.840 0.157 0.000 1.240 90 L CB -0.451 41.733 42.059 0.209 0.000 1.487 90 L HN 0.404 nan 8.230 nan 0.000 0.419 91 N N -0.068 118.698 118.700 0.110 0.000 2.459 91 N HA -0.155 4.585 4.740 0.000 0.000 0.181 91 N C 1.223 176.762 175.510 0.049 0.000 1.046 91 N CA 0.831 53.928 53.050 0.079 0.000 0.904 91 N CB 0.018 38.534 38.487 0.048 0.000 0.964 91 N HN 0.331 nan 8.380 nan 0.000 0.444 92 K N -0.675 119.755 120.400 0.050 0.000 2.400 92 K HA 0.260 4.580 4.320 0.000 0.000 0.194 92 K C 0.404 176.996 176.600 -0.013 0.000 1.033 92 K CA 0.480 56.776 56.287 0.016 0.000 1.021 92 K CB 0.284 32.796 32.500 0.020 0.000 0.808 92 K HN 0.361 nan 8.250 nan 0.000 0.505 93 G N 0.601 109.407 108.800 0.009 0.000 2.353 93 G HA2 0.071 4.031 3.960 0.000 0.000 0.424 93 G HA3 0.071 4.031 3.960 0.000 0.000 0.424 93 G C -1.758 173.156 174.900 0.025 0.000 1.320 93 G CA -0.840 44.188 45.100 -0.120 0.000 0.995 93 G HN 0.146 nan 8.290 nan 0.000 0.580 94 Y N -2.824 117.462 120.300 -0.024 0.000 2.814 94 Y HA 0.870 5.420 4.550 0.000 0.000 0.348 94 Y C -0.778 175.096 175.900 -0.043 0.000 1.245 94 Y CA -1.154 56.928 58.100 -0.030 0.000 1.086 94 Y CB 1.050 39.501 38.460 -0.014 0.000 1.373 94 Y HN 0.897 nan 8.280 nan 0.000 0.451 95 R N 1.929 122.541 120.500 0.187 0.000 2.575 95 R HA 0.743 5.083 4.340 0.000 0.000 0.293 95 R C -1.819 174.535 176.300 0.090 0.000 0.983 95 R CA -0.771 55.384 56.100 0.093 0.000 0.887 95 R CB 1.603 31.923 30.300 0.033 0.000 1.184 95 R HN 0.917 nan 8.270 nan 0.000 0.445 96 M N 3.862 123.513 119.600 0.085 0.000 2.363 96 M HA 0.465 4.946 4.480 0.000 0.000 0.343 96 M C -1.036 175.275 176.300 0.018 0.000 1.165 96 M CA -0.964 54.354 55.300 0.031 0.000 1.046 96 M CB 2.205 34.830 32.600 0.042 0.000 1.648 96 M HN 0.273 nan 8.290 nan 0.000 0.452 97 V N 3.110 123.033 119.914 0.015 0.000 2.808 97 V HA 0.559 4.679 4.120 0.000 0.000 0.308 97 V C -0.920 175.206 176.094 0.053 0.000 1.099 97 V CA -0.818 61.490 62.300 0.013 0.000 0.920 97 V CB 2.378 34.169 31.823 -0.052 0.000 1.014 97 V HN 0.616 nan 8.190 nan 0.000 0.425 98 V N 3.806 123.721 119.914 0.003 0.000 2.443 98 V HA 0.516 4.637 4.120 0.000 0.000 0.293 98 V C -0.530 175.528 176.094 -0.061 0.000 1.021 98 V CA -0.764 61.511 62.300 -0.042 0.000 0.848 98 V CB 1.926 33.715 31.823 -0.057 0.000 0.998 98 V HN 0.860 nan 8.190 nan 0.000 0.424 99 N N 3.293 121.935 118.700 -0.097 0.000 2.438 99 N HA 0.481 5.221 4.740 0.000 0.000 0.282 99 N C -0.518 174.925 175.510 -0.112 0.000 1.037 99 N CA -0.474 52.526 53.050 -0.084 0.000 0.942 99 N CB 2.087 40.547 38.487 -0.044 0.000 1.136 99 N HN 0.770 nan 8.380 nan 0.000 0.481 100 E N 1.150 121.308 120.200 -0.069 0.000 2.185 100 E HA 0.564 4.914 4.350 0.000 0.000 0.261 100 E C 0.431 177.024 176.600 -0.011 0.000 0.879 100 E CA -0.536 55.832 56.400 -0.052 0.000 0.756 100 E CB 0.503 30.188 29.700 -0.027 0.000 1.152 100 E HN 0.727 nan 8.360 nan 0.000 0.416 101 G N 2.845 111.647 108.800 0.003 0.000 2.641 101 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 101 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 101 G C 0.991 175.955 174.900 0.107 0.000 1.315 101 G CA 0.068 45.244 45.100 0.126 0.000 0.907 101 G HN 0.734 nan 8.290 nan 0.000 0.572 102 S N -1.068 114.713 115.700 0.135 0.000 2.351 102 S HA -0.168 4.302 4.470 0.000 0.000 0.220 102 S C 1.940 176.571 174.600 0.052 0.000 1.035 102 S CA 2.403 60.661 58.200 0.097 0.000 1.031 102 S CB -0.478 62.770 63.200 0.081 0.000 0.928 102 S HN 0.623 nan 8.310 nan 0.000 0.433 103 D N 0.257 120.678 120.400 0.034 0.000 2.218 103 D HA 0.025 4.665 4.640 0.000 0.000 0.204 103 D C 1.903 178.202 176.300 -0.001 0.000 0.976 103 D CA 1.138 55.145 54.000 0.012 0.000 0.853 103 D CB -0.768 40.035 40.800 0.005 0.000 0.939 103 D HN 0.533 nan 8.370 nan 0.000 0.481 104 G N -0.790 108.011 108.800 0.001 0.000 2.650 104 G HA2 0.180 4.140 3.960 0.000 0.000 0.214 104 G HA3 0.180 4.140 3.960 0.000 0.000 0.214 104 G C 1.222 176.113 174.900 -0.015 0.000 1.136 104 G CA 0.559 45.649 45.100 -0.018 0.000 0.789 104 G HN 0.440 nan 8.290 nan 0.000 0.536 105 G N -0.693 108.111 108.800 0.007 0.000 2.143 105 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 105 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 105 G C 0.268 175.190 174.900 0.037 0.000 0.991 105 G CA 0.377 45.491 45.100 0.023 0.000 0.689 105 G HN 0.755 nan 8.290 nan 0.000 0.522 106 Q N 0.781 120.579 119.800 -0.002 0.000 2.263 106 Q HA 0.448 4.788 4.340 0.000 0.000 0.270 106 Q C 1.698 177.674 176.000 -0.040 0.000 1.104 106 Q CA 0.542 56.305 55.803 -0.067 0.000 0.909 106 Q CB 0.307 28.876 28.738 -0.281 0.000 1.214 106 Q HN 0.570 nan 8.270 nan 0.000 0.400 107 S N 2.790 118.532 115.700 0.070 0.000 2.341 107 S HA 0.024 4.495 4.470 0.000 0.000 0.216 107 S C 0.692 175.348 174.600 0.092 0.000 1.034 107 S CA 0.133 58.392 58.200 0.099 0.000 0.964 107 S CB 0.066 63.327 63.200 0.102 0.000 0.882 107 S HN 0.422 nan 8.310 nan 0.000 0.469 108 V N 2.317 122.261 119.914 0.051 0.000 2.406 108 V HA 0.263 4.383 4.120 0.000 0.000 0.272 108 V C -0.804 175.335 176.094 0.075 0.000 1.043 108 V CA -0.559 61.739 62.300 -0.003 0.000 0.915 108 V CB -0.009 31.552 31.823 -0.437 0.000 0.988 108 V HN 0.405 nan 8.190 nan 0.000 0.466 109 Y N 4.815 125.222 120.300 0.179 0.000 2.724 109 Y HA 0.321 4.871 4.550 0.000 0.000 0.354 109 Y C 0.568 176.705 175.900 0.395 0.000 1.270 109 Y CA 0.206 58.449 58.100 0.239 0.000 1.902 109 Y CB -0.580 37.975 38.460 0.159 0.000 1.981 109 Y HN 0.653 nan 8.280 nan 0.000 0.428 110 H N -0.302 119.012 119.070 0.406 0.000 3.042 110 H HA 0.282 4.838 4.556 0.000 0.000 0.345 110 H C -1.123 174.499 175.328 0.490 0.000 1.052 110 H CA -0.704 55.663 56.048 0.532 0.000 1.311 110 H CB 1.450 31.634 29.762 0.703 0.000 1.810 110 H HN 0.052 nan 8.280 nan 0.000 0.505 111 V N 7.261 127.326 119.914 0.252 0.000 2.720 111 V HA 0.056 4.176 4.120 0.000 0.000 0.307 111 V C 0.441 176.746 176.094 0.350 0.000 1.071 111 V CA 0.785 63.199 62.300 0.190 0.000 1.199 111 V CB 0.056 31.890 31.823 0.017 0.000 0.900 111 V HN 0.816 nan 8.190 nan 0.000 0.494 112 H N 3.624 122.725 119.070 0.052 0.000 3.086 112 H HA 0.488 5.045 4.556 0.000 0.000 0.353 112 H C -1.596 173.646 175.328 -0.144 0.000 1.134 112 H CA -1.170 54.806 56.048 -0.120 0.000 1.248 112 H CB 1.601 31.193 29.762 -0.283 0.000 1.878 112 H HN 0.540 nan 8.280 nan 0.000 0.527 113 L N 3.100 124.256 121.223 -0.112 0.000 2.287 113 L HA 0.381 4.721 4.340 0.000 0.000 0.287 113 L C -0.850 175.916 176.870 -0.173 0.000 1.022 113 L CA -0.277 54.491 54.840 -0.120 0.000 0.814 113 L CB 0.695 42.692 42.059 -0.103 0.000 1.217 113 L HN 0.665 nan 8.230 nan 0.000 0.420 114 H N 2.942 121.956 119.070 -0.093 0.000 2.511 114 H HA 0.593 5.149 4.556 0.000 0.000 0.346 114 H C -0.751 174.424 175.328 -0.255 0.000 1.128 114 H CA -0.214 55.778 56.048 -0.095 0.000 1.342 114 H CB 1.560 31.353 29.762 0.051 0.000 1.470 114 H HN 0.389 nan 8.280 nan 0.000 0.546 115 V N 4.571 124.288 119.914 -0.328 0.000 2.525 115 V HA 0.276 4.396 4.120 0.000 0.000 0.299 115 V C -0.843 175.065 176.094 -0.309 0.000 1.034 115 V CA -0.655 61.340 62.300 -0.508 0.000 0.863 115 V CB 1.216 32.329 31.823 -1.183 0.000 0.999 115 V HN 0.438 nan 8.190 nan 0.000 0.423 116 L N 4.223 125.349 121.223 -0.161 0.000 2.365 116 L HA 1.037 5.377 4.340 0.000 0.000 0.273 116 L C 0.535 177.413 176.870 0.013 0.000 1.000 116 L CA 0.147 54.913 54.840 -0.124 0.000 0.819 116 L CB 2.089 43.993 42.059 -0.258 0.000 1.284 116 L HN 0.811 nan 8.230 nan 0.000 0.418 117 G N -0.616 108.216 108.800 0.052 0.000 2.548 117 G HA2 0.519 4.479 3.960 0.000 0.000 0.301 117 G HA3 0.519 4.479 3.960 0.000 0.000 0.301 117 G C 0.108 175.054 174.900 0.078 0.000 1.349 117 G CA 0.111 45.269 45.100 0.098 0.000 0.792 117 G HN 0.930 nan 8.290 nan 0.000 0.481 118 G N -1.140 107.706 108.800 0.076 0.000 2.175 118 G HA2 0.025 3.985 3.960 0.000 0.000 0.244 118 G HA3 0.025 3.985 3.960 0.000 0.000 0.244 118 G C 0.349 175.268 174.900 0.033 0.000 0.982 118 G CA 1.492 46.628 45.100 0.059 0.000 0.641 118 G HN 1.679 nan 8.290 nan 0.000 0.527 119 R N -1.335 119.171 120.500 0.011 0.000 2.734 119 R HA 0.710 5.050 4.340 0.000 0.000 0.271 119 R C -0.630 175.638 176.300 -0.054 0.000 1.021 119 R CA -0.954 55.137 56.100 -0.014 0.000 0.893 119 R CB 0.583 30.872 30.300 -0.018 0.000 1.244 119 R HN 0.141 nan 8.270 nan 0.000 0.464 120 Q N 1.970 121.726 119.800 -0.074 0.000 2.289 120 Q HA 0.192 4.532 4.340 0.000 0.000 0.273 120 Q C -0.774 175.039 176.000 -0.312 0.000 1.029 120 Q CA 0.357 56.088 55.803 -0.121 0.000 0.896 120 Q CB 0.784 29.497 28.738 -0.042 0.000 1.182 120 Q HN 0.536 nan 8.270 nan 0.000 0.385 121 M N 3.733 123.193 119.600 -0.232 0.000 2.277 121 M HA 0.294 4.774 4.480 0.000 0.000 0.350 121 M C -0.407 175.764 176.300 -0.216 0.000 1.180 121 M CA -0.121 55.025 55.300 -0.256 0.000 1.103 121 M CB 0.904 33.455 32.600 -0.082 0.000 1.577 121 M HN 0.746 nan 8.290 nan 0.000 0.459 122 H N 0.155 119.283 119.070 0.097 0.000 2.570 122 H HA 0.485 5.041 4.556 0.000 0.000 0.342 122 H C -1.117 174.371 175.328 0.265 0.000 1.245 122 H CA -0.639 55.491 56.048 0.137 0.000 1.318 122 H CB 2.052 31.860 29.762 0.077 0.000 1.694 122 H HN 0.642 nan 8.280 nan 0.000 0.592 123 W N 2.739 124.115 121.300 0.126 0.000 2.785 123 W HA 0.262 4.922 4.660 0.000 0.000 0.333 123 W C -2.203 174.336 176.519 0.034 0.000 1.062 123 W CA -1.859 55.515 57.345 0.048 0.000 1.233 123 W CB 1.724 31.199 29.460 0.026 0.000 1.413 123 W HN 0.579 nan 8.180 nan 0.000 0.489 124 P HA 0.179 nan 4.420 nan 0.000 0.272 124 P C -2.413 174.587 177.300 -0.501 0.000 1.240 124 P CA -0.713 61.884 63.100 -0.839 0.000 0.791 124 P CB 0.564 31.901 31.700 -0.605 0.000 0.978 125 P HA 0.202 nan 4.420 nan 0.000 0.220 125 P C 0.084 177.252 177.300 -0.220 0.000 1.806 125 P CA 0.395 63.324 63.100 -0.283 0.000 0.976 125 P CB -0.281 31.264 31.700 -0.259 0.000 1.952 126 G N 0.000 108.692 108.800 -0.179 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925