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_A 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 0.000 174.975 174.900 0.125 0.000 0.946 14 G CA 0.000 45.193 45.100 0.155 0.000 0.502 15 G N 1.676 110.470 108.800 -0.011 0.000 2.497 15 G HA2 0.377 4.337 3.960 0.000 0.000 0.686 15 G HA3 0.377 4.337 3.960 0.000 0.000 0.686 15 G C -0.281 174.515 174.900 -0.174 0.000 1.288 15 G CA 0.164 45.095 45.100 -0.281 0.000 0.899 15 G HN 1.395 nan 8.290 nan 0.000 0.608 16 D N -0.753 119.503 120.400 -0.241 0.000 2.755 16 D HA 0.439 5.079 4.640 0.000 0.000 0.257 16 D C 0.966 177.220 176.300 -0.076 0.000 1.291 16 D CA 0.402 54.341 54.000 -0.102 0.000 0.836 16 D CB 0.638 41.406 40.800 -0.053 0.000 1.059 16 D HN 0.728 nan 8.370 nan 0.000 0.486 17 T N -3.755 110.750 114.554 -0.082 0.000 2.910 17 T HA 0.335 4.685 4.350 0.000 0.000 0.287 17 T C 0.951 175.617 174.700 -0.055 0.000 1.050 17 T CA -1.015 61.051 62.100 -0.057 0.000 1.011 17 T CB 1.430 70.271 68.868 -0.044 0.000 1.195 17 T HN 0.025 nan 8.240 nan 0.000 0.540 18 I N -0.242 120.269 120.570 -0.098 0.000 2.567 18 I HA -0.044 4.126 4.170 0.000 0.000 0.257 18 I C 1.281 177.441 176.117 0.072 0.000 1.184 18 I CA 1.336 62.607 61.300 -0.049 0.000 1.451 18 I CB -0.195 37.758 38.000 -0.077 0.000 1.089 18 I HN 0.568 nan 8.210 nan 0.000 0.441 19 F N 0.931 120.806 119.950 -0.124 0.000 2.259 19 F HA 0.025 4.553 4.527 0.000 0.000 0.298 19 F C 2.529 178.197 175.800 -0.221 0.000 1.088 19 F CA 0.869 58.741 58.000 -0.214 0.000 1.358 19 F CB -1.736 37.055 39.000 -0.349 0.000 1.040 19 F HN 0.114 nan 8.300 nan 0.000 0.505 20 G N -0.105 108.727 108.800 0.053 0.000 2.408 20 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 20 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 20 G C 1.829 176.720 174.900 -0.014 0.000 1.150 20 G CA 0.453 45.566 45.100 0.021 0.000 0.776 20 G HN 0.263 nan 8.290 nan 0.000 0.542 21 K N -0.152 120.234 120.400 -0.023 0.000 2.097 21 K HA 0.095 4.415 4.320 0.000 0.000 0.205 21 K C 2.360 178.914 176.600 -0.077 0.000 1.050 21 K CA 0.700 56.961 56.287 -0.042 0.000 0.938 21 K CB -0.164 32.313 32.500 -0.038 0.000 0.718 21 K HN 0.323 nan 8.250 nan 0.000 0.442 22 I N 0.848 121.350 120.570 -0.113 0.000 2.202 22 I HA -0.258 3.912 4.170 0.000 0.000 0.242 22 I C 2.201 178.201 176.117 -0.196 0.000 1.091 22 I CA 1.155 62.321 61.300 -0.223 0.000 1.368 22 I CB -0.213 37.528 38.000 -0.433 0.000 1.058 22 I HN 0.109 nan 8.210 nan 0.000 0.410 23 I N 0.599 121.084 120.570 -0.142 0.000 2.208 23 I HA -0.293 3.877 4.170 0.000 0.000 0.245 23 I C 2.250 178.331 176.117 -0.061 0.000 1.097 23 I CA 1.511 62.760 61.300 -0.084 0.000 1.363 23 I CB -0.345 37.642 38.000 -0.022 0.000 1.051 23 I HN 0.166 nan 8.210 nan 0.000 0.413 24 R N 1.091 121.561 120.500 -0.050 0.000 2.323 24 R HA -0.020 4.320 4.340 0.000 0.000 0.198 24 R C 0.150 176.420 176.300 -0.051 0.000 0.988 24 R CA 0.121 56.198 56.100 -0.039 0.000 1.041 24 R CB 0.103 30.387 30.300 -0.026 0.000 0.926 24 R HN 0.165 nan 8.270 nan 0.000 0.476 25 K N -0.223 120.133 120.400 -0.074 0.000 3.130 25 K HA -0.241 4.079 4.320 0.000 0.000 0.282 25 K C 0.299 176.861 176.600 -0.064 0.000 1.145 25 K CA 1.091 57.331 56.287 -0.078 0.000 0.831 25 K CB -1.732 30.729 32.500 -0.064 0.000 1.226 25 K HN 0.493 nan 8.250 nan 0.000 0.478 26 E N 0.147 120.310 120.200 -0.060 0.000 2.152 26 E HA -0.014 4.336 4.350 0.000 0.000 0.192 26 E C 1.245 177.814 176.600 -0.052 0.000 0.983 26 E CA 1.207 57.578 56.400 -0.048 0.000 0.818 26 E CB 0.032 29.709 29.700 -0.039 0.000 0.758 26 E HN 0.662 nan 8.360 nan 0.000 0.467 27 I N -1.966 118.562 120.570 -0.069 0.000 2.785 27 I HA 0.500 4.670 4.170 0.000 0.000 0.302 27 I C -2.730 173.330 176.117 -0.094 0.000 1.069 27 I CA -2.960 58.298 61.300 -0.069 0.000 1.045 27 I CB 2.093 40.056 38.000 -0.062 0.000 1.236 27 I HN -0.297 nan 8.210 nan 0.000 0.429 28 P HA 0.497 nan 4.420 nan 0.000 0.274 28 P C -0.962 176.266 177.300 -0.120 0.000 1.237 28 P CA -0.153 62.894 63.100 -0.087 0.000 0.793 28 P CB 1.551 33.220 31.700 -0.052 0.000 0.977 29 A N 1.464 124.204 122.820 -0.133 0.000 2.606 29 A HA 0.466 4.786 4.320 0.000 0.000 0.293 29 A C -0.743 176.825 177.584 -0.028 0.000 1.082 29 A CA -0.822 51.123 52.037 -0.154 0.000 0.685 29 A CB 1.231 19.952 19.000 -0.465 0.000 1.284 29 A HN 0.415 nan 8.150 nan 0.000 0.408 30 K N 1.814 122.270 120.400 0.093 0.000 2.307 30 K HA 0.304 4.624 4.320 0.000 0.000 0.240 30 K C -0.760 175.972 176.600 0.221 0.000 1.214 30 K CA 0.117 56.509 56.287 0.176 0.000 1.149 30 K CB -0.262 32.396 32.500 0.262 0.000 1.668 30 K HN 0.555 nan 8.250 nan 0.000 0.314 31 I N 2.786 123.418 120.570 0.104 0.000 2.662 31 I HA -0.116 4.054 4.170 0.000 0.000 0.285 31 I C 1.442 177.594 176.117 0.059 0.000 1.161 31 I CA 0.308 61.658 61.300 0.084 0.000 1.415 31 I CB 0.384 38.386 38.000 0.003 0.000 1.385 31 I HN 0.483 nan 8.210 nan 0.000 0.552 32 I N 5.902 126.481 120.570 0.015 0.000 2.729 32 I HA 0.111 4.281 4.170 0.000 0.000 0.256 32 I C 0.327 176.475 176.117 0.053 0.000 1.115 32 I CA 0.660 61.926 61.300 -0.056 0.000 1.446 32 I CB 0.272 38.087 38.000 -0.310 0.000 1.176 32 I HN 0.455 nan 8.210 nan 0.000 0.446 33 F N 0.550 120.436 119.950 -0.107 0.000 2.668 33 F HA 0.562 5.089 4.527 0.000 0.000 0.309 33 F C -1.237 174.545 175.800 -0.031 0.000 1.117 33 F CA -0.611 57.342 58.000 -0.078 0.000 0.951 33 F CB 1.688 40.618 39.000 -0.116 0.000 1.323 33 F HN -0.152 nan 8.300 nan 0.000 0.451 34 E N 2.830 122.328 120.200 -1.170 0.000 2.363 34 E HA 0.395 4.745 4.350 0.000 0.000 0.281 34 E C -2.198 173.823 176.600 -0.964 0.000 0.953 34 E CA -0.630 55.311 56.400 -0.765 0.000 0.778 34 E CB 2.136 31.629 29.700 -0.345 0.000 1.220 34 E HN 0.738 nan 8.360 nan 0.000 0.431 35 D N 1.364 121.507 120.400 -0.428 0.000 2.837 35 D HA 0.138 4.778 4.640 0.000 0.000 0.294 35 D C 0.508 176.776 176.300 -0.053 0.000 1.158 35 D CA -0.315 53.576 54.000 -0.182 0.000 1.073 35 D CB -0.037 40.810 40.800 0.079 0.000 1.419 35 D HN 0.407 nan 8.370 nan 0.000 0.584 36 D N -1.016 119.381 120.400 -0.004 0.000 2.348 36 D HA -0.134 4.506 4.640 0.000 0.000 0.216 36 D C 1.131 177.440 176.300 0.015 0.000 0.970 36 D CA 0.771 54.769 54.000 -0.004 0.000 0.889 36 D CB -0.051 40.745 40.800 -0.006 0.000 0.912 36 D HN 0.599 nan 8.370 nan 0.000 0.524 37 R N -0.333 120.192 120.500 0.042 0.000 2.531 37 R HA 0.302 4.642 4.340 0.000 0.000 0.316 37 R C 0.227 176.605 176.300 0.129 0.000 0.955 37 R CA -0.134 56.001 56.100 0.059 0.000 1.120 37 R CB -0.269 30.028 30.300 -0.005 0.000 1.361 37 R HN 0.281 nan 8.270 nan 0.000 0.534 38 C N -0.828 118.570 119.300 0.163 0.000 3.318 38 C HA 0.843 5.303 4.460 0.000 0.000 0.322 38 C C -1.688 173.387 174.990 0.143 0.000 1.398 38 C CA -1.228 57.905 59.018 0.192 0.000 1.339 38 C CB 1.576 29.487 27.740 0.284 0.000 1.668 38 C HN 0.336 nan 8.230 nan 0.000 0.462 39 L N 1.738 123.047 121.223 0.145 0.000 2.455 39 L HA 0.852 5.192 4.340 0.000 0.000 0.264 39 L C -0.256 176.717 176.870 0.171 0.000 0.968 39 L CA -0.175 54.745 54.840 0.134 0.000 0.827 39 L CB 1.807 43.932 42.059 0.110 0.000 1.317 39 L HN 1.452 nan 8.230 nan 0.000 0.407 40 A N 4.253 127.182 122.820 0.182 0.000 2.342 40 A HA 0.928 5.248 4.320 0.000 0.000 0.323 40 A C -1.329 176.320 177.584 0.107 0.000 1.125 40 A CA -0.349 51.727 52.037 0.065 0.000 0.785 40 A CB 0.794 19.820 19.000 0.044 0.000 1.221 40 A HN 0.933 nan 8.150 nan 0.000 0.463 41 F N -1.005 118.878 119.950 -0.112 0.000 2.688 41 F HA 0.573 5.100 4.527 0.000 0.000 0.308 41 F C -0.762 174.974 175.800 -0.108 0.000 1.117 41 F CA -1.035 56.880 58.000 -0.141 0.000 0.976 41 F CB 0.381 39.315 39.000 -0.110 0.000 1.291 41 F HN 0.610 nan 8.300 nan 0.000 0.439 42 H N 1.361 120.539 119.070 0.180 0.000 2.928 42 H HA 0.109 4.665 4.556 0.000 0.000 0.338 42 H C -0.227 175.155 175.328 0.090 0.000 1.047 42 H CA 0.663 56.784 56.048 0.122 0.000 1.435 42 H CB 0.417 30.247 29.762 0.114 0.000 1.428 42 H HN 0.601 nan 8.280 nan 0.000 0.590 43 D N 3.084 123.504 120.400 0.033 0.000 2.401 43 D HA -0.091 4.549 4.640 0.000 0.000 0.254 43 D C 1.225 177.547 176.300 0.037 0.000 1.192 43 D CA 0.107 54.044 54.000 -0.104 0.000 0.885 43 D CB 0.598 41.024 40.800 -0.623 0.000 1.147 43 D HN 0.600 nan 8.370 nan 0.000 0.478 44 I N 2.866 123.503 120.570 0.111 0.000 2.657 44 I HA -0.198 3.972 4.170 0.000 0.000 0.261 44 I C 0.794 176.952 176.117 0.067 0.000 1.212 44 I CA 0.920 62.280 61.300 0.100 0.000 1.453 44 I CB 0.207 38.272 38.000 0.108 0.000 1.092 44 I HN 0.126 nan 8.210 nan 0.000 0.452 45 S N 2.020 117.750 115.700 0.050 0.000 2.112 45 S HA 0.368 4.838 4.470 0.000 0.000 0.151 45 S C -2.420 172.238 174.600 0.096 0.000 1.723 45 S CA -1.477 56.764 58.200 0.068 0.000 1.263 45 S CB 0.312 63.557 63.200 0.075 0.000 1.194 45 S HN 0.089 nan 8.310 nan 0.000 0.419 46 P HA 0.123 nan 4.420 nan 0.000 0.264 46 P C -0.252 177.240 177.300 0.320 0.000 1.193 46 P CA 0.047 63.312 63.100 0.275 0.000 0.763 46 P CB 0.714 32.530 31.700 0.193 0.000 0.810 47 Q N 0.691 120.760 119.800 0.450 0.000 2.198 47 Q HA 0.468 4.808 4.340 0.000 0.000 0.209 47 Q C 0.366 176.374 176.000 0.015 0.000 0.848 47 Q CA -0.085 55.789 55.803 0.118 0.000 0.974 47 Q CB 0.917 29.645 28.738 -0.016 0.000 1.115 47 Q HN 0.624 nan 8.270 nan 0.000 0.494 48 A N -0.029 122.829 122.820 0.064 0.000 2.586 48 A HA 0.535 4.855 4.320 0.000 0.000 0.290 48 A C -2.349 175.292 177.584 0.094 0.000 1.086 48 A CA -0.949 51.110 52.037 0.035 0.000 0.665 48 A CB 0.521 19.503 19.000 -0.031 0.000 1.279 48 A HN -0.164 nan 8.150 nan 0.000 0.423 49 P HA -0.038 nan 4.420 nan 0.000 0.216 49 P C 0.398 177.772 177.300 0.123 0.000 1.150 49 P CA 1.757 64.907 63.100 0.082 0.000 0.843 49 P CB 0.185 31.922 31.700 0.062 0.000 0.787 50 T N -0.809 113.837 114.554 0.153 0.000 2.840 50 T HA 0.324 4.674 4.350 0.000 0.000 0.287 50 T C -1.046 173.816 174.700 0.270 0.000 0.991 50 T CA -0.447 61.800 62.100 0.245 0.000 0.964 50 T CB 0.721 69.737 68.868 0.247 0.000 0.954 50 T HN 0.080 nan 8.240 nan 0.000 0.438 51 H N 3.771 122.966 119.070 0.209 0.000 3.239 51 H HA 0.498 5.054 4.556 0.000 0.000 0.320 51 H C -1.348 174.077 175.328 0.161 0.000 1.074 51 H CA -1.076 55.035 56.048 0.105 0.000 1.553 51 H CB 0.514 30.335 29.762 0.099 0.000 1.752 51 H HN 0.608 nan 8.280 nan 0.000 0.513 52 F N 3.275 123.322 119.950 0.161 0.000 2.654 52 F HA 0.739 5.266 4.527 0.000 0.000 0.334 52 F C -1.970 173.705 175.800 -0.208 0.000 1.078 52 F CA -1.290 56.630 58.000 -0.133 0.000 0.986 52 F CB 1.349 40.174 39.000 -0.292 0.000 1.362 52 F HN 0.184 nan 8.300 nan 0.000 0.498 53 L N 1.935 122.998 121.223 -0.266 0.000 2.381 53 L HA 0.736 5.076 4.340 0.000 0.000 0.268 53 L C -1.288 175.358 176.870 -0.373 0.000 0.997 53 L CA -1.276 53.276 54.840 -0.480 0.000 0.818 53 L CB 2.209 43.733 42.059 -0.892 0.000 1.310 53 L HN 0.543 nan 8.230 nan 0.000 0.416 54 V N 3.913 123.705 119.914 -0.204 0.000 2.444 54 V HA 0.533 4.653 4.120 0.000 0.000 0.294 54 V C -0.218 175.845 176.094 -0.051 0.000 1.022 54 V CA -0.485 61.771 62.300 -0.073 0.000 0.850 54 V CB 1.783 33.618 31.823 0.020 0.000 0.992 54 V HN 0.631 nan 8.190 nan 0.000 0.426 55 I N 3.353 123.916 120.570 -0.011 0.000 2.689 55 I HA 0.796 4.966 4.170 0.000 0.000 0.299 55 I C -2.766 173.465 176.117 0.190 0.000 1.059 55 I CA -2.641 58.715 61.300 0.093 0.000 1.055 55 I CB 3.032 41.021 38.000 -0.018 0.000 1.243 55 I HN 0.360 nan 8.210 nan 0.000 0.425 56 P HA 0.228 nan 4.420 nan 0.000 0.278 56 P C -0.559 176.929 177.300 0.314 0.000 1.238 56 P CA -0.369 62.879 63.100 0.246 0.000 0.794 56 P CB 1.483 33.300 31.700 0.194 0.000 0.955 57 K N 0.701 121.228 120.400 0.211 0.000 2.217 57 K HA -0.042 4.278 4.320 0.000 0.000 0.202 57 K C 1.147 177.881 176.600 0.223 0.000 1.051 57 K CA 0.758 57.164 56.287 0.199 0.000 0.952 57 K CB 0.000 32.568 32.500 0.114 0.000 0.736 57 K HN 0.395 nan 8.250 nan 0.000 0.453 58 K N 1.856 122.355 120.400 0.165 0.000 2.412 58 K HA -0.059 4.261 4.320 0.000 0.000 0.281 58 K C -0.646 176.008 176.600 0.090 0.000 1.027 58 K CA 0.025 56.381 56.287 0.115 0.000 0.989 58 K CB 0.388 32.925 32.500 0.063 0.000 0.935 58 K HN 0.138 nan 8.250 nan 0.000 0.475 59 H N 6.470 125.520 119.070 -0.033 0.000 3.067 59 H HA 0.146 4.702 4.556 0.000 0.000 0.265 59 H C -0.763 174.464 175.328 -0.169 0.000 1.234 59 H CA -0.401 55.535 56.048 -0.186 0.000 1.452 59 H CB 0.023 29.769 29.762 -0.026 0.000 1.527 59 H HN 0.445 nan 8.280 nan 0.000 0.486 60 I N 5.161 125.469 120.570 -0.436 0.000 2.359 60 I HA -0.035 4.135 4.170 0.000 0.000 0.284 60 I C 1.583 177.496 176.117 -0.339 0.000 1.018 60 I CA -0.372 60.734 61.300 -0.323 0.000 1.173 60 I CB 1.742 39.663 38.000 -0.131 0.000 1.326 60 I HN 0.599 nan 8.210 nan 0.000 0.462 61 S N 4.716 120.182 115.700 -0.390 0.000 2.383 61 S HA -0.118 4.352 4.470 0.000 0.000 0.229 61 S C 0.638 175.336 174.600 0.163 0.000 1.030 61 S CA 0.835 58.991 58.200 -0.073 0.000 1.002 61 S CB -0.126 63.057 63.200 -0.028 0.000 0.829 61 S HN 0.750 nan 8.310 nan 0.000 0.467 62 Q N -1.468 118.388 119.800 0.093 0.000 2.482 62 Q HA 0.545 4.885 4.340 0.000 0.000 0.286 62 Q C 0.053 176.087 176.000 0.057 0.000 1.007 62 Q CA -0.551 55.329 55.803 0.130 0.000 0.801 62 Q CB 1.505 30.358 28.738 0.190 0.000 1.455 62 Q HN 0.098 nan 8.270 nan 0.000 0.398 63 I N 1.200 121.800 120.570 0.050 0.000 2.286 63 I HA -0.265 3.905 4.170 0.000 0.000 0.248 63 I C 1.937 178.070 176.117 0.026 0.000 1.115 63 I CA 2.315 63.633 61.300 0.029 0.000 1.392 63 I CB -0.069 37.942 38.000 0.019 0.000 1.065 63 I HN 0.814 nan 8.210 nan 0.000 0.418 64 S N -0.175 115.546 115.700 0.035 0.000 2.442 64 S HA -0.114 4.356 4.470 0.000 0.000 0.236 64 S C 1.581 176.190 174.600 0.015 0.000 1.007 64 S CA 1.066 59.282 58.200 0.027 0.000 0.965 64 S CB -1.179 62.041 63.200 0.035 0.000 0.773 64 S HN 0.453 nan 8.310 nan 0.000 0.504 65 V N -2.186 117.734 119.914 0.010 0.000 3.376 65 V HA 0.722 4.842 4.120 0.000 0.000 0.313 65 V C 0.662 176.748 176.094 -0.013 0.000 1.393 65 V CA -0.579 61.717 62.300 -0.006 0.000 1.125 65 V CB -0.958 30.854 31.823 -0.018 0.000 1.037 65 V HN 0.553 nan 8.190 nan 0.000 0.440 66 A N 0.999 123.816 122.820 -0.005 0.000 2.477 66 A HA 0.493 4.813 4.320 0.000 0.000 0.246 66 A C 0.351 177.934 177.584 -0.003 0.000 1.078 66 A CA -0.112 51.922 52.037 -0.006 0.000 0.770 66 A CB -0.033 18.970 19.000 0.005 0.000 1.011 66 A HN 0.711 nan 8.150 nan 0.000 0.494 67 E N 1.088 121.285 120.200 -0.004 0.000 2.314 67 E HA 0.141 4.491 4.350 0.000 0.000 0.262 67 E C -0.101 176.501 176.600 0.003 0.000 1.093 67 E CA -0.701 55.698 56.400 -0.002 0.000 0.908 67 E CB 0.644 30.342 29.700 -0.004 0.000 1.091 67 E HN 0.638 nan 8.360 nan 0.000 0.425 68 D N 1.379 121.782 120.400 0.004 0.000 2.149 68 D HA -0.160 4.480 4.640 0.000 0.000 0.198 68 D C 0.849 177.153 176.300 0.008 0.000 0.990 68 D CA 1.391 55.395 54.000 0.007 0.000 0.839 68 D CB -0.185 40.618 40.800 0.006 0.000 0.948 68 D HN 0.446 nan 8.370 nan 0.000 0.460 69 D N 0.612 121.015 120.400 0.006 0.000 2.263 69 D HA -0.111 4.529 4.640 0.000 0.000 0.208 69 D C 1.030 177.335 176.300 0.008 0.000 0.971 69 D CA 0.753 54.756 54.000 0.006 0.000 0.867 69 D CB -0.059 40.743 40.800 0.003 0.000 0.929 69 D HN 0.176 nan 8.370 nan 0.000 0.492 70 D N 0.282 120.688 120.400 0.010 0.000 2.349 70 D HA -0.055 4.585 4.640 0.000 0.000 0.224 70 D C 1.567 177.881 176.300 0.023 0.000 1.029 70 D CA 0.170 54.179 54.000 0.015 0.000 0.879 70 D CB 0.008 40.815 40.800 0.013 0.000 0.906 70 D HN 0.369 nan 8.370 nan 0.000 0.528 71 E N 0.987 121.200 120.200 0.021 0.000 2.048 71 E HA -0.231 4.119 4.350 0.000 0.000 0.202 71 E C 1.915 178.536 176.600 0.035 0.000 1.021 71 E CA 2.083 58.498 56.400 0.025 0.000 0.825 71 E CB 0.195 29.907 29.700 0.020 0.000 0.756 71 E HN 0.231 nan 8.360 nan 0.000 0.454 72 S N 0.240 115.960 115.700 0.032 0.000 2.402 72 S HA -0.153 4.317 4.470 0.000 0.000 0.229 72 S C 2.027 176.667 174.600 0.067 0.000 1.021 72 S CA 0.925 59.151 58.200 0.043 0.000 0.974 72 S CB -0.328 62.888 63.200 0.026 0.000 0.800 72 S HN 0.318 nan 8.310 nan 0.000 0.484 73 L N 1.560 122.815 121.223 0.052 0.000 2.046 73 L HA 0.137 4.477 4.340 0.000 0.000 0.208 73 L C 2.241 179.182 176.870 0.120 0.000 1.077 73 L CA 1.507 56.392 54.840 0.076 0.000 0.747 73 L CB -0.645 41.443 42.059 0.048 0.000 0.896 73 L HN 0.330 nan 8.230 nan 0.000 0.432 74 L N -0.818 120.454 121.223 0.083 0.000 2.046 74 L HA -0.110 4.230 4.340 0.000 0.000 0.208 74 L C 2.526 179.443 176.870 0.079 0.000 1.077 74 L CA 1.223 56.107 54.840 0.074 0.000 0.747 74 L CB -1.459 40.630 42.059 0.050 0.000 0.896 74 L HN 0.466 nan 8.230 nan 0.000 0.432 75 G N -1.576 107.273 108.800 0.081 0.000 2.422 75 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 75 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 75 G C 1.506 176.467 174.900 0.101 0.000 1.146 75 G CA 0.507 45.652 45.100 0.076 0.000 0.769 75 G HN 0.430 nan 8.290 nan 0.000 0.547 76 H N 0.543 119.630 119.070 0.028 0.000 2.387 76 H HA 0.043 4.599 4.556 0.000 0.000 0.299 76 H C 2.532 177.879 175.328 0.031 0.000 1.090 76 H CA 1.016 57.083 56.048 0.031 0.000 1.332 76 H CB 0.038 29.828 29.762 0.046 0.000 1.386 76 H HN 0.296 nan 8.280 nan 0.000 0.516 77 L N -0.008 121.265 121.223 0.083 0.000 2.083 77 L HA -0.214 4.126 4.340 0.000 0.000 0.209 77 L C 2.823 179.673 176.870 -0.034 0.000 1.083 77 L CA 0.990 55.843 54.840 0.022 0.000 0.752 77 L CB -0.359 41.736 42.059 0.061 0.000 0.899 77 L HN 0.303 nan 8.230 nan 0.000 0.433 78 M N -0.784 118.807 119.600 -0.015 0.000 2.156 78 M HA -0.149 4.331 4.480 0.000 0.000 0.264 78 M C 2.300 178.570 176.300 -0.049 0.000 1.067 78 M CA 1.363 56.653 55.300 -0.016 0.000 1.131 78 M CB -0.232 32.377 32.600 0.014 0.000 1.368 78 M HN 0.150 nan 8.290 nan 0.000 0.416 79 I N -0.032 120.488 120.570 -0.082 0.000 2.179 79 I HA -0.197 3.973 4.170 0.000 0.000 0.242 79 I C 2.483 178.473 176.117 -0.212 0.000 1.088 79 I CA 1.354 62.584 61.300 -0.118 0.000 1.357 79 I CB -1.142 36.796 38.000 -0.104 0.000 1.051 79 I HN 0.101 nan 8.210 nan 0.000 0.409 80 V N 1.281 120.999 119.914 -0.326 0.000 2.343 80 V HA -0.210 3.910 4.120 0.000 0.000 0.247 80 V C 2.687 178.628 176.094 -0.255 0.000 1.051 80 V CA 2.079 64.135 62.300 -0.408 0.000 1.036 80 V CB -1.359 30.213 31.823 -0.417 0.000 0.654 80 V HN 0.518 nan 8.190 nan 0.000 0.451 81 G N -0.436 108.298 108.800 -0.110 0.000 2.446 81 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 81 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 81 G C 1.648 176.513 174.900 -0.058 0.000 1.168 81 G CA 1.146 46.259 45.100 0.022 0.000 0.771 81 G HN 0.492 nan 8.290 nan 0.000 0.551 82 K N 0.725 121.067 120.400 -0.096 0.000 2.057 82 K HA -0.099 4.221 4.320 0.000 0.000 0.207 82 K C 2.433 178.971 176.600 -0.103 0.000 1.049 82 K CA 1.434 57.678 56.287 -0.071 0.000 0.931 82 K CB -0.244 32.266 32.500 0.016 0.000 0.714 82 K HN 0.244 nan 8.250 nan 0.000 0.440 83 K N 0.189 120.494 120.400 -0.157 0.000 2.025 83 K HA -0.110 4.210 4.320 0.000 0.000 0.207 83 K C 2.328 178.789 176.600 -0.231 0.000 1.049 83 K CA 1.606 57.776 56.287 -0.194 0.000 0.933 83 K CB -0.192 32.142 32.500 -0.276 0.000 0.714 83 K HN 0.237 nan 8.250 nan 0.000 0.438 84 C N 0.661 119.778 119.300 -0.304 0.000 2.425 84 C HA -0.070 4.390 4.460 0.000 0.000 0.277 84 C C 2.903 177.697 174.990 -0.326 0.000 1.280 84 C CA 0.741 59.517 59.018 -0.404 0.000 1.744 84 C CB -0.903 26.449 27.740 -0.647 0.000 1.989 84 C HN 0.545 nan 8.230 nan 0.000 0.491 85 A N 0.784 123.506 122.820 -0.164 0.000 1.883 85 A HA -0.037 4.283 4.320 0.000 0.000 0.217 85 A C 2.389 179.934 177.584 -0.065 0.000 1.186 85 A CA 2.317 54.285 52.037 -0.115 0.000 0.624 85 A CB -1.012 17.670 19.000 -0.530 0.000 0.822 85 A HN 0.589 nan 8.150 nan 0.000 0.444 86 A N -0.186 122.600 122.820 -0.056 0.000 1.908 86 A HA -0.180 4.140 4.320 0.000 0.000 0.218 86 A C 1.581 179.146 177.584 -0.032 0.000 1.181 86 A CA 1.887 53.918 52.037 -0.010 0.000 0.627 86 A CB -0.562 18.432 19.000 -0.010 0.000 0.818 86 A HN 0.443 nan 8.150 nan 0.000 0.445 87 D N -0.763 119.589 120.400 -0.080 0.000 2.363 87 D HA 0.096 4.736 4.640 0.000 0.000 0.226 87 D C 1.078 177.340 176.300 -0.064 0.000 1.020 87 D CA 0.437 54.394 54.000 -0.073 0.000 0.892 87 D CB 0.120 40.865 40.800 -0.092 0.000 0.900 87 D HN 0.427 nan 8.370 nan 0.000 0.531 88 L N -0.957 120.229 121.223 -0.062 0.000 2.728 88 L HA 0.242 4.582 4.340 0.000 0.000 0.238 88 L C 1.258 178.145 176.870 0.029 0.000 1.143 88 L CA -0.000 54.828 54.840 -0.019 0.000 0.937 88 L CB 0.490 42.527 42.059 -0.036 0.000 1.225 88 L HN 0.074 nan 8.230 nan 0.000 0.507 89 G N 0.636 109.450 108.800 0.024 0.000 2.148 89 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 89 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 89 G C 0.373 175.313 174.900 0.066 0.000 0.981 89 G CA -0.205 44.919 45.100 0.041 0.000 0.670 89 G HN 0.247 nan 8.290 nan 0.000 0.528 90 L N 1.517 122.797 121.223 0.094 0.000 2.416 90 L HA 0.146 4.486 4.340 0.000 0.000 0.243 90 L C 1.665 178.631 176.870 0.160 0.000 1.373 90 L CA 0.246 55.175 54.840 0.148 0.000 1.227 90 L CB -0.442 41.748 42.059 0.219 0.000 1.428 90 L HN 0.450 nan 8.230 nan 0.000 0.425 91 N N -0.086 118.671 118.700 0.096 0.000 2.463 91 N HA -0.128 4.612 4.740 0.000 0.000 0.181 91 N C 1.128 176.663 175.510 0.042 0.000 1.078 91 N CA 0.597 53.689 53.050 0.069 0.000 0.902 91 N CB 0.079 38.592 38.487 0.043 0.000 0.970 91 N HN 0.316 nan 8.380 nan 0.000 0.451 92 K N -0.594 119.831 120.400 0.041 0.000 2.374 92 K HA 0.326 4.646 4.320 0.000 0.000 0.196 92 K C 0.166 176.750 176.600 -0.027 0.000 1.023 92 K CA 0.210 56.500 56.287 0.005 0.000 1.103 92 K CB 0.511 33.015 32.500 0.007 0.000 0.848 92 K HN 0.329 nan 8.250 nan 0.000 0.528 93 G N 0.714 109.504 108.800 -0.016 0.000 2.355 93 G HA2 0.054 4.014 3.960 0.000 0.000 0.619 93 G HA3 0.054 4.014 3.960 0.000 0.000 0.619 93 G C -1.753 173.143 174.900 -0.006 0.000 1.337 93 G CA -0.922 44.090 45.100 -0.147 0.000 0.993 93 G HN 0.135 nan 8.290 nan 0.000 0.599 94 Y N -2.687 117.595 120.300 -0.029 0.000 2.779 94 Y HA 0.880 5.430 4.550 -0.000 0.000 0.340 94 Y C -0.746 175.123 175.900 -0.052 0.000 1.252 94 Y CA -1.245 56.831 58.100 -0.040 0.000 1.072 94 Y CB 1.057 39.501 38.460 -0.027 0.000 1.343 94 Y HN 0.897 nan 8.280 nan 0.000 0.450 95 R N 1.868 122.478 120.500 0.183 0.000 2.575 95 R HA 0.734 5.074 4.340 0.000 0.000 0.293 95 R C -1.763 174.591 176.300 0.091 0.000 0.983 95 R CA -0.773 55.384 56.100 0.095 0.000 0.887 95 R CB 1.590 31.910 30.300 0.032 0.000 1.184 95 R HN 0.908 nan 8.270 nan 0.000 0.445 96 M N 4.093 123.749 119.600 0.095 0.000 2.300 96 M HA 0.456 4.936 4.480 0.000 0.000 0.348 96 M C -1.048 175.274 176.300 0.037 0.000 1.151 96 M CA -0.996 54.332 55.300 0.046 0.000 1.046 96 M CB 2.130 34.768 32.600 0.063 0.000 1.647 96 M HN 0.269 nan 8.290 nan 0.000 0.451 97 V N 3.372 123.310 119.914 0.039 0.000 2.733 97 V HA 0.545 4.665 4.120 0.000 0.000 0.306 97 V C -0.809 175.334 176.094 0.082 0.000 1.084 97 V CA -0.817 61.506 62.300 0.039 0.000 0.905 97 V CB 2.352 34.158 31.823 -0.029 0.000 1.010 97 V HN 0.626 nan 8.190 nan 0.000 0.424 98 V N 3.865 123.796 119.914 0.029 0.000 2.444 98 V HA 0.535 4.655 4.120 0.000 0.000 0.294 98 V C -0.508 175.572 176.094 -0.023 0.000 1.022 98 V CA -0.707 61.586 62.300 -0.011 0.000 0.850 98 V CB 2.011 33.821 31.823 -0.022 0.000 0.992 98 V HN 0.871 nan 8.190 nan 0.000 0.426 99 N N 3.274 121.942 118.700 -0.053 0.000 2.430 99 N HA 0.544 5.284 4.740 0.000 0.000 0.292 99 N C -0.609 174.877 175.510 -0.040 0.000 1.051 99 N CA -0.515 52.513 53.050 -0.037 0.000 0.917 99 N CB 2.130 40.613 38.487 -0.007 0.000 1.164 99 N HN 0.798 nan 8.380 nan 0.000 0.484 100 E N 0.846 121.043 120.200 -0.005 0.000 2.218 100 E HA 0.581 4.931 4.350 0.000 0.000 0.263 100 E C 0.401 177.037 176.600 0.060 0.000 0.879 100 E CA -0.585 55.833 56.400 0.029 0.000 0.762 100 E CB 0.778 30.498 29.700 0.034 0.000 1.166 100 E HN 0.700 nan 8.360 nan 0.000 0.415 101 G N 3.009 111.884 108.800 0.125 0.000 2.622 101 G HA2 -0.338 3.622 3.960 0.000 0.000 0.272 101 G HA3 -0.338 3.622 3.960 0.000 0.000 0.272 101 G C 0.930 175.903 174.900 0.122 0.000 1.308 101 G CA 0.082 45.299 45.100 0.196 0.000 0.919 101 G HN 0.625 nan 8.290 nan 0.000 0.565 102 S N -0.037 115.736 115.700 0.121 0.000 2.343 102 S HA -0.110 4.360 4.470 0.000 0.000 0.219 102 S C 1.874 176.499 174.600 0.042 0.000 1.033 102 S CA 1.941 60.189 58.200 0.079 0.000 1.014 102 S CB -0.406 62.836 63.200 0.070 0.000 0.915 102 S HN 0.660 nan 8.310 nan 0.000 0.435 103 D N 0.944 121.362 120.400 0.031 0.000 2.218 103 D HA -0.015 4.625 4.640 0.000 0.000 0.204 103 D C 1.938 178.239 176.300 0.001 0.000 0.976 103 D CA 1.026 55.033 54.000 0.011 0.000 0.853 103 D CB -0.595 40.209 40.800 0.006 0.000 0.939 103 D HN 0.486 nan 8.370 nan 0.000 0.481 104 G N -0.798 108.007 108.800 0.009 0.000 2.813 104 G HA2 0.201 4.161 3.960 0.000 0.000 0.209 104 G HA3 0.201 4.161 3.960 0.000 0.000 0.209 104 G C 1.170 176.065 174.900 -0.007 0.000 1.150 104 G CA 0.487 45.584 45.100 -0.005 0.000 0.785 104 G HN 0.424 nan 8.290 nan 0.000 0.535 105 G N -0.455 108.348 108.800 0.006 0.000 2.176 105 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 105 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 105 G C 0.197 175.108 174.900 0.018 0.000 1.024 105 G CA 0.388 45.493 45.100 0.009 0.000 0.755 105 G HN 0.755 nan 8.290 nan 0.000 0.507 106 Q N 0.430 120.226 119.800 -0.007 0.000 2.262 106 Q HA 0.442 4.782 4.340 0.000 0.000 0.272 106 Q C 1.728 177.668 176.000 -0.099 0.000 1.076 106 Q CA 0.549 56.324 55.803 -0.047 0.000 0.905 106 Q CB 0.336 28.964 28.738 -0.184 0.000 1.182 106 Q HN 0.632 nan 8.270 nan 0.000 0.390 107 S N 2.363 118.071 115.700 0.013 0.000 2.478 107 S HA 0.121 4.591 4.470 0.000 0.000 0.222 107 S C 0.421 174.912 174.600 -0.181 0.000 1.008 107 S CA -0.164 58.006 58.200 -0.050 0.000 0.928 107 S CB 0.558 63.772 63.200 0.024 0.000 0.781 107 S HN 0.346 nan 8.310 nan 0.000 0.518 108 V N 1.439 121.195 119.914 -0.262 0.000 2.733 108 V HA 0.344 4.464 4.120 0.000 0.000 0.306 108 V C -1.454 174.485 176.094 -0.257 0.000 1.084 108 V CA -0.893 61.185 62.300 -0.370 0.000 0.905 108 V CB 1.503 32.782 31.823 -0.906 0.000 1.010 108 V HN 0.306 nan 8.190 nan 0.000 0.424 109 Y N 3.987 124.332 120.300 0.076 0.000 2.851 109 Y HA 0.349 4.900 4.550 0.000 0.000 0.369 109 Y C 0.501 176.595 175.900 0.324 0.000 1.226 109 Y CA 0.225 58.429 58.100 0.174 0.000 1.949 109 Y CB -0.430 38.106 38.460 0.127 0.000 2.059 109 Y HN 0.715 nan 8.280 nan 0.000 0.420 110 H N -1.189 118.063 119.070 0.303 0.000 3.224 110 H HA 0.391 4.947 4.556 0.000 0.000 0.331 110 H C -1.046 174.558 175.328 0.461 0.000 1.002 110 H CA -0.863 55.447 56.048 0.437 0.000 1.473 110 H CB 0.750 30.804 29.762 0.487 0.000 1.830 110 H HN 0.048 nan 8.280 nan 0.000 0.485 111 V N 6.512 126.654 119.914 0.380 0.000 2.780 111 V HA -0.060 4.060 4.120 0.000 0.000 0.301 111 V C 0.251 176.644 176.094 0.497 0.000 1.168 111 V CA 1.142 63.639 62.300 0.330 0.000 1.305 111 V CB -0.591 31.313 31.823 0.136 0.000 0.858 111 V HN 0.817 nan 8.190 nan 0.000 0.502 112 H N 3.880 123.056 119.070 0.177 0.000 3.029 112 H HA 0.527 5.083 4.556 0.000 0.000 0.358 112 H C -1.461 173.831 175.328 -0.060 0.000 1.129 112 H CA -1.381 54.694 56.048 0.046 0.000 1.230 112 H CB 1.602 31.395 29.762 0.051 0.000 1.827 112 H HN 0.504 nan 8.280 nan 0.000 0.530 113 L N 4.191 125.368 121.223 -0.077 0.000 2.272 113 L HA 0.308 4.648 4.340 0.000 0.000 0.289 113 L C -0.408 176.369 176.870 -0.156 0.000 1.032 113 L CA -0.218 54.564 54.840 -0.098 0.000 0.810 113 L CB 0.516 42.544 42.059 -0.051 0.000 1.205 113 L HN 0.648 nan 8.230 nan 0.000 0.422 114 H N 4.262 123.285 119.070 -0.079 0.000 2.511 114 H HA 0.518 5.074 4.556 0.000 0.000 0.346 114 H C -0.929 174.253 175.328 -0.243 0.000 1.128 114 H CA -0.543 55.455 56.048 -0.082 0.000 1.342 114 H CB 1.825 31.611 29.762 0.040 0.000 1.470 114 H HN 0.409 nan 8.280 nan 0.000 0.546 115 V N 4.961 124.671 119.914 -0.339 0.000 2.482 115 V HA 0.218 4.338 4.120 0.000 0.000 0.295 115 V C -0.657 175.185 176.094 -0.419 0.000 1.026 115 V CA -0.678 61.280 62.300 -0.569 0.000 0.856 115 V CB 1.519 32.560 31.823 -1.303 0.000 1.001 115 V HN 0.406 nan 8.190 nan 0.000 0.424 116 L N 4.295 125.394 121.223 -0.207 0.000 2.385 116 L HA 1.048 5.388 4.340 0.000 0.000 0.273 116 L C 0.528 177.390 176.870 -0.013 0.000 0.990 116 L CA 0.133 54.881 54.840 -0.155 0.000 0.821 116 L CB 1.969 43.863 42.059 -0.274 0.000 1.279 116 L HN 0.811 nan 8.230 nan 0.000 0.412 117 G N -0.471 108.347 108.800 0.030 0.000 2.634 117 G HA2 0.534 4.494 3.960 0.000 0.000 0.309 117 G HA3 0.534 4.494 3.960 0.000 0.000 0.309 117 G C 0.116 175.055 174.900 0.066 0.000 1.299 117 G CA 0.090 45.238 45.100 0.080 0.000 0.798 117 G HN 0.987 nan 8.290 nan 0.000 0.490 118 G N -1.073 107.768 108.800 0.069 0.000 2.157 118 G HA2 0.105 4.065 3.960 0.000 0.000 0.248 118 G HA3 0.105 4.065 3.960 0.000 0.000 0.248 118 G C 0.264 175.182 174.900 0.029 0.000 0.979 118 G CA 1.514 46.648 45.100 0.057 0.000 0.650 118 G HN 1.767 nan 8.290 nan 0.000 0.529 119 R N -1.890 118.613 120.500 0.005 0.000 2.709 119 R HA 0.610 4.950 4.340 0.000 0.000 0.270 119 R C -0.799 175.460 176.300 -0.069 0.000 1.038 119 R CA -0.940 55.147 56.100 -0.022 0.000 0.872 119 R CB 0.366 30.653 30.300 -0.023 0.000 1.259 119 R HN 0.181 nan 8.270 nan 0.000 0.473 120 Q N 2.504 122.249 119.800 -0.091 0.000 2.262 120 Q HA 0.189 4.529 4.340 0.000 0.000 0.272 120 Q C -0.629 175.143 176.000 -0.381 0.000 1.076 120 Q CA 0.310 56.024 55.803 -0.148 0.000 0.905 120 Q CB 0.712 29.412 28.738 -0.063 0.000 1.182 120 Q HN 0.514 nan 8.270 nan 0.000 0.390 121 M N 3.586 123.017 119.600 -0.281 0.000 2.288 121 M HA 0.270 4.750 4.480 0.000 0.000 0.334 121 M C -0.234 175.892 176.300 -0.291 0.000 1.150 121 M CA -0.022 55.089 55.300 -0.314 0.000 1.118 121 M CB 0.627 33.163 32.600 -0.105 0.000 1.501 121 M HN 0.721 nan 8.290 nan 0.000 0.462 122 H N -0.514 118.613 119.070 0.094 0.000 2.630 122 H HA 0.529 5.085 4.556 0.000 0.000 0.343 122 H C -1.178 174.312 175.328 0.269 0.000 1.232 122 H CA -0.679 55.452 56.048 0.137 0.000 1.294 122 H CB 2.006 31.812 29.762 0.074 0.000 1.746 122 H HN 0.642 nan 8.280 nan 0.000 0.593 123 W N 2.609 123.981 121.300 0.121 0.000 2.883 123 W HA 0.268 4.928 4.660 0.000 0.000 0.335 123 W C -2.214 174.324 176.519 0.032 0.000 1.083 123 W CA -1.813 55.560 57.345 0.046 0.000 1.233 123 W CB 1.781 31.256 29.460 0.025 0.000 1.412 123 W HN 0.588 nan 8.180 nan 0.000 0.490 124 P HA 0.170 nan 4.420 nan 0.000 0.273 124 P C -2.374 174.573 177.300 -0.589 0.000 1.250 124 P CA -0.664 61.888 63.100 -0.912 0.000 0.793 124 P CB 0.542 31.874 31.700 -0.614 0.000 1.011 125 P HA 0.196 nan 4.420 nan 0.000 0.220 125 P C 0.053 177.211 177.300 -0.237 0.000 1.778 125 P CA 0.388 63.282 63.100 -0.343 0.000 0.912 125 P CB -0.329 31.179 31.700 -0.320 0.000 1.861 126 G N 0.000 108.681 108.800 -0.199 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 45.016 45.100 -0.140 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925