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 1kpa_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 0.000 174.952 174.900 0.087 0.000 0.946 14 G CA 0.000 45.169 45.100 0.115 0.000 0.502 15 G N 1.717 110.546 108.800 0.049 0.000 2.453 15 G HA2 0.467 4.427 3.960 0.000 0.000 0.665 15 G HA3 0.467 4.427 3.960 0.000 0.000 0.665 15 G C -0.011 174.870 174.900 -0.032 0.000 1.411 15 G CA 0.416 45.442 45.100 -0.123 0.000 0.889 15 G HN 1.251 nan 8.290 nan 0.000 0.651 16 D N -0.594 119.811 120.400 0.009 0.000 2.339 16 D HA 0.135 4.776 4.640 0.000 0.000 0.217 16 D C 1.461 177.759 176.300 -0.002 0.000 1.050 16 D CA 1.024 55.045 54.000 0.035 0.000 0.856 16 D CB 0.017 40.870 40.800 0.089 0.000 0.922 16 D HN 0.841 nan 8.370 nan 0.000 0.518 17 T N -2.092 112.436 114.554 -0.042 0.000 2.880 17 T HA 0.357 4.707 4.350 0.000 0.000 0.279 17 T C 1.534 176.148 174.700 -0.144 0.000 0.990 17 T CA -0.696 61.349 62.100 -0.091 0.000 0.938 17 T CB 0.715 69.517 68.868 -0.110 0.000 1.206 17 T HN -0.192 nan 8.240 nan 0.000 0.573 18 I N -0.323 120.097 120.570 -0.250 0.000 2.286 18 I HA -0.007 4.163 4.170 0.000 0.000 0.248 18 I C 2.096 178.134 176.117 -0.131 0.000 1.115 18 I CA 1.237 62.401 61.300 -0.226 0.000 1.392 18 I CB -0.938 36.859 38.000 -0.337 0.000 1.065 18 I HN 0.470 nan 8.210 nan 0.000 0.418 19 F N 1.256 121.082 119.950 -0.207 0.000 2.269 19 F HA -0.025 4.502 4.527 0.000 0.000 0.301 19 F C 2.509 178.116 175.800 -0.322 0.000 1.082 19 F CA 0.797 58.601 58.000 -0.328 0.000 1.360 19 F CB -1.794 36.870 39.000 -0.560 0.000 1.041 19 F HN 0.099 nan 8.300 nan 0.000 0.512 20 G N 0.093 108.850 108.800 -0.071 0.000 2.459 20 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 20 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 20 G C 1.848 176.714 174.900 -0.056 0.000 1.183 20 G CA 0.691 45.752 45.100 -0.065 0.000 0.776 20 G HN 0.264 nan 8.290 nan 0.000 0.552 21 K N -0.151 120.211 120.400 -0.063 0.000 2.103 21 K HA 0.038 4.358 4.320 0.000 0.000 0.207 21 K C 2.441 178.987 176.600 -0.091 0.000 1.048 21 K CA 0.960 57.206 56.287 -0.067 0.000 0.930 21 K CB -0.216 32.243 32.500 -0.069 0.000 0.716 21 K HN 0.338 nan 8.250 nan 0.000 0.444 22 I N 0.748 121.246 120.570 -0.120 0.000 2.286 22 I HA -0.244 3.926 4.170 0.000 0.000 0.245 22 I C 2.174 178.186 176.117 -0.175 0.000 1.104 22 I CA 1.082 62.258 61.300 -0.207 0.000 1.397 22 I CB -0.183 37.587 38.000 -0.384 0.000 1.072 22 I HN 0.122 nan 8.210 nan 0.000 0.417 23 I N 0.511 121.006 120.570 -0.126 0.000 2.226 23 I HA -0.259 3.911 4.170 0.000 0.000 0.245 23 I C 2.169 178.252 176.117 -0.058 0.000 1.100 23 I CA 1.415 62.667 61.300 -0.080 0.000 1.374 23 I CB -0.315 37.661 38.000 -0.039 0.000 1.057 23 I HN 0.125 nan 8.210 nan 0.000 0.413 24 R N 1.059 121.529 120.500 -0.051 0.000 2.328 24 R HA 0.007 4.347 4.340 0.000 0.000 0.200 24 R C 0.200 176.471 176.300 -0.049 0.000 0.983 24 R CA 0.099 56.176 56.100 -0.038 0.000 1.062 24 R CB -0.052 30.232 30.300 -0.027 0.000 0.956 24 R HN 0.217 nan 8.270 nan 0.000 0.479 25 K N -0.419 119.939 120.400 -0.069 0.000 3.069 25 K HA -0.265 4.055 4.320 0.000 0.000 0.267 25 K C 0.198 176.761 176.600 -0.061 0.000 1.082 25 K CA 1.070 57.313 56.287 -0.072 0.000 0.782 25 K CB -1.055 31.409 32.500 -0.060 0.000 1.230 25 K HN 0.363 nan 8.250 nan 0.000 0.488 26 E N 0.256 120.420 120.200 -0.061 0.000 2.230 26 E HA 0.022 4.372 4.350 0.000 0.000 0.192 26 E C 0.792 177.359 176.600 -0.055 0.000 0.987 26 E CA 1.004 57.374 56.400 -0.050 0.000 0.841 26 E CB 0.190 29.864 29.700 -0.043 0.000 0.783 26 E HN 0.573 nan 8.360 nan 0.000 0.481 27 I N -1.915 118.612 120.570 -0.073 0.000 2.582 27 I HA 0.508 4.678 4.170 0.000 0.000 0.292 27 I C -2.793 173.267 176.117 -0.095 0.000 1.066 27 I CA -3.045 58.210 61.300 -0.074 0.000 1.053 27 I CB 1.815 39.772 38.000 -0.072 0.000 1.241 27 I HN -0.311 nan 8.210 nan 0.000 0.421 28 P HA 0.430 nan 4.420 nan 0.000 0.269 28 P C -0.865 176.371 177.300 -0.107 0.000 1.217 28 P CA -0.181 62.872 63.100 -0.079 0.000 0.783 28 P CB 0.744 32.416 31.700 -0.046 0.000 0.898 29 A N 0.926 123.681 122.820 -0.108 0.000 2.577 29 A HA 0.368 4.688 4.320 0.000 0.000 0.297 29 A C -0.958 176.624 177.584 -0.004 0.000 1.060 29 A CA -0.811 51.156 52.037 -0.116 0.000 0.697 29 A CB 1.076 19.832 19.000 -0.406 0.000 1.281 29 A HN 0.403 nan 8.150 nan 0.000 0.402 30 K N 2.496 122.963 120.400 0.113 0.000 2.167 30 K HA 0.224 4.544 4.320 0.000 0.000 0.275 30 K C -0.293 176.428 176.600 0.201 0.000 1.103 30 K CA -0.283 56.102 56.287 0.162 0.000 0.963 30 K CB -0.110 32.526 32.500 0.228 0.000 1.243 30 K HN 0.492 nan 8.250 nan 0.000 0.407 31 I N 4.064 124.694 120.570 0.101 0.000 2.556 31 I HA -0.046 4.124 4.170 0.000 0.000 0.284 31 I C 1.462 177.603 176.117 0.040 0.000 1.114 31 I CA 0.244 61.591 61.300 0.078 0.000 1.418 31 I CB 0.322 38.330 38.000 0.014 0.000 1.394 31 I HN 0.570 nan 8.210 nan 0.000 0.552 32 I N 5.498 126.060 120.570 -0.013 0.000 3.172 32 I HA 0.107 4.277 4.170 0.000 0.000 0.278 32 I C 0.107 176.247 176.117 0.039 0.000 1.174 32 I CA 0.576 61.829 61.300 -0.079 0.000 1.445 32 I CB 0.407 38.198 38.000 -0.349 0.000 1.175 32 I HN 0.474 nan 8.210 nan 0.000 0.447 33 F N 0.645 120.526 119.950 -0.116 0.000 2.665 33 F HA 0.502 5.029 4.527 -0.000 0.000 0.308 33 F C -1.245 174.534 175.800 -0.036 0.000 1.112 33 F CA -0.569 57.383 58.000 -0.080 0.000 0.972 33 F CB 1.370 40.302 39.000 -0.114 0.000 1.295 33 F HN -0.175 nan 8.300 nan 0.000 0.440 34 E N 3.468 123.054 120.200 -1.024 0.000 2.372 34 E HA 0.475 4.825 4.350 0.000 0.000 0.279 34 E C -2.240 173.815 176.600 -0.910 0.000 0.946 34 E CA -0.628 55.362 56.400 -0.684 0.000 0.769 34 E CB 2.360 31.877 29.700 -0.305 0.000 1.230 34 E HN 0.737 nan 8.360 nan 0.000 0.442 35 D N 1.351 121.498 120.400 -0.422 0.000 2.759 35 D HA 0.020 4.660 4.640 0.000 0.000 0.321 35 D C 0.372 176.649 176.300 -0.038 0.000 1.267 35 D CA -0.303 53.576 54.000 -0.201 0.000 0.933 35 D CB -0.045 40.743 40.800 -0.021 0.000 1.431 35 D HN 0.496 nan 8.370 nan 0.000 0.504 36 D N -0.466 119.935 120.400 0.001 0.000 2.351 36 D HA -0.163 4.477 4.640 0.000 0.000 0.216 36 D C 0.936 177.264 176.300 0.047 0.000 0.968 36 D CA 0.653 54.660 54.000 0.013 0.000 0.899 36 D CB 0.277 41.079 40.800 0.003 0.000 0.907 36 D HN 0.322 nan 8.370 nan 0.000 0.514 37 R N -0.686 119.874 120.500 0.100 0.000 2.419 37 R HA 0.238 4.578 4.340 0.000 0.000 0.235 37 R C 0.336 176.756 176.300 0.199 0.000 0.899 37 R CA 0.288 56.471 56.100 0.138 0.000 1.048 37 R CB 1.054 31.424 30.300 0.117 0.000 1.182 37 R HN 0.380 nan 8.270 nan 0.000 0.544 38 C N -2.171 117.258 119.300 0.214 0.000 3.320 38 C HA 0.736 5.196 4.460 0.000 0.000 0.335 38 C C -1.956 173.127 174.990 0.156 0.000 1.430 38 C CA -1.442 57.693 59.018 0.194 0.000 1.271 38 C CB 0.985 28.854 27.740 0.216 0.000 1.609 38 C HN 0.106 nan 8.230 nan 0.000 0.457 39 L N 1.543 122.854 121.223 0.146 0.000 2.464 39 L HA 0.836 5.176 4.340 0.000 0.000 0.266 39 L C -0.264 176.721 176.870 0.192 0.000 0.965 39 L CA -0.179 54.753 54.840 0.154 0.000 0.833 39 L CB 1.811 43.948 42.059 0.130 0.000 1.296 39 L HN 1.465 nan 8.230 nan 0.000 0.405 40 A N 4.405 127.343 122.820 0.195 0.000 2.330 40 A HA 0.875 5.195 4.320 0.000 0.000 0.313 40 A C -1.281 176.337 177.584 0.057 0.000 1.124 40 A CA -0.351 51.715 52.037 0.049 0.000 0.774 40 A CB 0.545 19.552 19.000 0.012 0.000 1.198 40 A HN 0.707 nan 8.150 nan 0.000 0.465 41 F N -0.230 119.665 119.950 -0.092 0.000 2.662 41 F HA 0.588 5.115 4.527 -0.000 0.000 0.312 41 F C -0.359 175.384 175.800 -0.096 0.000 1.113 41 F CA -1.142 56.782 58.000 -0.126 0.000 0.951 41 F CB 0.863 39.827 39.000 -0.059 0.000 1.344 41 F HN 0.536 nan 8.300 nan 0.000 0.462 42 H N 1.146 120.341 119.070 0.209 0.000 2.732 42 H HA 0.101 4.657 4.556 0.000 0.000 0.351 42 H C -0.774 174.628 175.328 0.123 0.000 1.090 42 H CA 0.219 56.348 56.048 0.134 0.000 1.431 42 H CB 1.172 31.003 29.762 0.114 0.000 1.447 42 H HN 0.620 nan 8.280 nan 0.000 0.582 43 D N 2.632 123.072 120.400 0.067 0.000 2.308 43 D HA 0.005 4.645 4.640 0.000 0.000 0.251 43 D C 1.447 177.771 176.300 0.039 0.000 1.127 43 D CA -0.373 53.590 54.000 -0.062 0.000 0.876 43 D CB 0.893 41.354 40.800 -0.564 0.000 1.176 43 D HN 0.579 nan 8.370 nan 0.000 0.446 44 I N 0.426 121.048 120.570 0.087 0.000 3.001 44 I HA -0.023 4.147 4.170 0.000 0.000 0.268 44 I C 0.334 176.486 176.117 0.057 0.000 1.267 44 I CA 0.211 61.556 61.300 0.076 0.000 1.472 44 I CB 0.047 38.093 38.000 0.075 0.000 1.089 44 I HN -0.015 nan 8.210 nan 0.000 0.468 45 S N 3.473 119.203 115.700 0.051 0.000 2.060 45 S HA 0.372 4.842 4.470 0.000 0.000 0.156 45 S C -2.372 172.297 174.600 0.115 0.000 1.690 45 S CA -1.005 57.240 58.200 0.074 0.000 1.238 45 S CB 0.191 63.439 63.200 0.080 0.000 1.150 45 S HN 0.219 nan 8.310 nan 0.000 0.437 46 P HA 0.113 nan 4.420 nan 0.000 0.268 46 P C -0.246 177.224 177.300 0.282 0.000 1.204 46 P CA -0.023 63.251 63.100 0.289 0.000 0.768 46 P CB 0.747 32.567 31.700 0.201 0.000 0.842 47 Q N 0.532 120.537 119.800 0.340 0.000 2.198 47 Q HA 0.479 4.819 4.340 0.000 0.000 0.209 47 Q C 0.237 176.234 176.000 -0.005 0.000 0.848 47 Q CA -0.122 55.729 55.803 0.080 0.000 0.974 47 Q CB 0.710 29.434 28.738 -0.023 0.000 1.115 47 Q HN 0.644 nan 8.270 nan 0.000 0.494 48 A N -0.476 122.373 122.820 0.048 0.000 2.583 48 A HA 0.494 4.814 4.320 0.000 0.000 0.292 48 A C -2.380 175.254 177.584 0.084 0.000 1.045 48 A CA -0.897 51.153 52.037 0.021 0.000 0.672 48 A CB 0.428 19.397 19.000 -0.051 0.000 1.283 48 A HN -0.151 nan 8.150 nan 0.000 0.419 49 P HA -0.107 nan 4.420 nan 0.000 0.217 49 P C 0.582 177.952 177.300 0.117 0.000 1.158 49 P CA 1.936 65.081 63.100 0.075 0.000 0.887 49 P CB 0.183 31.916 31.700 0.055 0.000 0.792 50 T N -0.880 113.759 114.554 0.142 0.000 2.792 50 T HA 0.383 4.733 4.350 0.000 0.000 0.280 50 T C -0.964 173.898 174.700 0.270 0.000 0.990 50 T CA -0.168 62.069 62.100 0.227 0.000 0.960 50 T CB 0.618 69.617 68.868 0.218 0.000 0.939 50 T HN -0.003 nan 8.240 nan 0.000 0.439 51 H N 4.035 123.233 119.070 0.213 0.000 3.275 51 H HA 0.449 5.005 4.556 0.000 0.000 0.326 51 H C -1.578 173.861 175.328 0.185 0.000 1.096 51 H CA -1.613 54.503 56.048 0.113 0.000 1.579 51 H CB -0.063 29.755 29.762 0.093 0.000 1.834 51 H HN 0.567 nan 8.280 nan 0.000 0.510 52 F N 2.964 123.006 119.950 0.153 0.000 2.631 52 F HA 0.794 5.321 4.527 0.000 0.000 0.328 52 F C -1.628 174.038 175.800 -0.223 0.000 1.067 52 F CA -1.309 56.586 58.000 -0.174 0.000 0.969 52 F CB 1.403 40.196 39.000 -0.344 0.000 1.332 52 F HN 0.208 nan 8.300 nan 0.000 0.490 53 L N 1.938 122.953 121.223 -0.347 0.000 2.342 53 L HA 0.797 5.137 4.340 0.000 0.000 0.271 53 L C -1.098 175.510 176.870 -0.437 0.000 1.008 53 L CA -1.388 53.133 54.840 -0.533 0.000 0.818 53 L CB 2.065 43.592 42.059 -0.886 0.000 1.296 53 L HN 0.535 nan 8.230 nan 0.000 0.427 54 V N 3.488 123.238 119.914 -0.273 0.000 2.444 54 V HA 0.516 4.636 4.120 0.000 0.000 0.294 54 V C -0.255 175.761 176.094 -0.129 0.000 1.022 54 V CA -0.472 61.748 62.300 -0.133 0.000 0.850 54 V CB 1.881 33.679 31.823 -0.041 0.000 0.992 54 V HN 0.629 nan 8.190 nan 0.000 0.426 55 I N 3.489 124.014 120.570 -0.075 0.000 2.608 55 I HA 0.786 4.956 4.170 0.000 0.000 0.295 55 I C -2.765 173.422 176.117 0.117 0.000 1.049 55 I CA -2.645 58.650 61.300 -0.008 0.000 1.063 55 I CB 3.023 40.914 38.000 -0.182 0.000 1.248 55 I HN 0.376 nan 8.210 nan 0.000 0.424 56 P HA 0.229 nan 4.420 nan 0.000 0.279 56 P C -0.591 176.866 177.300 0.262 0.000 1.239 56 P CA -0.350 62.873 63.100 0.204 0.000 0.789 56 P CB 1.602 33.403 31.700 0.168 0.000 0.933 57 K N 1.101 121.613 120.400 0.188 0.000 2.288 57 K HA -0.050 4.270 4.320 0.000 0.000 0.201 57 K C 1.154 177.875 176.600 0.201 0.000 1.048 57 K CA 0.768 57.158 56.287 0.171 0.000 0.956 57 K CB 0.018 32.582 32.500 0.106 0.000 0.746 57 K HN 0.404 nan 8.250 nan 0.000 0.461 58 K N 1.593 122.096 120.400 0.171 0.000 2.322 58 K HA -0.016 4.304 4.320 0.000 0.000 0.283 58 K C -0.919 175.773 176.600 0.153 0.000 1.042 58 K CA -0.148 56.225 56.287 0.143 0.000 0.958 58 K CB 0.484 33.039 32.500 0.093 0.000 0.984 58 K HN 0.107 nan 8.250 nan 0.000 0.473 59 H N 5.396 124.477 119.070 0.019 0.000 2.878 59 H HA 0.186 4.742 4.556 0.000 0.000 0.290 59 H C -0.743 174.495 175.328 -0.150 0.000 1.065 59 H CA -0.506 55.467 56.048 -0.126 0.000 1.477 59 H CB 0.336 30.110 29.762 0.020 0.000 1.484 59 H HN 0.453 nan 8.280 nan 0.000 0.504 60 I N 5.053 125.567 120.570 -0.093 0.000 2.439 60 I HA -0.022 4.148 4.170 0.000 0.000 0.283 60 I C 1.308 177.369 176.117 -0.093 0.000 1.023 60 I CA -0.361 60.862 61.300 -0.128 0.000 1.100 60 I CB 1.975 39.944 38.000 -0.053 0.000 1.238 60 I HN 0.674 nan 8.210 nan 0.000 0.445 61 S N 4.415 120.011 115.700 -0.174 0.000 2.382 61 S HA -0.125 4.346 4.470 0.000 0.000 0.228 61 S C 0.556 175.247 174.600 0.152 0.000 1.027 61 S CA 0.666 58.907 58.200 0.068 0.000 0.991 61 S CB -0.225 63.011 63.200 0.059 0.000 0.823 61 S HN 0.778 nan 8.310 nan 0.000 0.469 62 Q N -1.503 118.341 119.800 0.072 0.000 2.594 62 Q HA 0.456 4.796 4.340 0.000 0.000 0.278 62 Q C 0.034 176.047 176.000 0.022 0.000 0.961 62 Q CA -0.772 55.060 55.803 0.047 0.000 0.844 62 Q CB 0.659 29.443 28.738 0.077 0.000 1.475 62 Q HN 0.039 nan 8.270 nan 0.000 0.389 63 I N 2.316 122.887 120.570 0.002 0.000 2.335 63 I HA -0.290 3.880 4.170 0.000 0.000 0.251 63 I C 2.109 178.232 176.117 0.009 0.000 1.129 63 I CA 2.617 63.918 61.300 0.001 0.000 1.402 63 I CB -0.017 37.977 38.000 -0.010 0.000 1.069 63 I HN 0.812 nan 8.210 nan 0.000 0.424 64 S N -0.503 115.207 115.700 0.017 0.000 2.469 64 S HA -0.097 4.373 4.470 0.000 0.000 0.238 64 S C 1.584 176.195 174.600 0.019 0.000 0.998 64 S CA 0.946 59.159 58.200 0.021 0.000 0.957 64 S CB -1.005 62.215 63.200 0.033 0.000 0.764 64 S HN 0.431 nan 8.310 nan 0.000 0.514 65 V N -2.247 117.678 119.914 0.018 0.000 3.427 65 V HA 0.710 4.830 4.120 0.000 0.000 0.305 65 V C 0.698 176.791 176.094 -0.001 0.000 1.412 65 V CA -0.564 61.740 62.300 0.008 0.000 1.086 65 V CB -0.947 30.879 31.823 0.004 0.000 0.964 65 V HN 0.537 nan 8.190 nan 0.000 0.439 66 A N 0.929 123.750 122.820 0.002 0.000 2.462 66 A HA 0.457 4.778 4.320 0.000 0.000 0.243 66 A C 0.332 177.918 177.584 0.003 0.000 1.076 66 A CA -0.023 52.015 52.037 0.001 0.000 0.773 66 A CB -0.014 18.990 19.000 0.007 0.000 1.010 66 A HN 0.701 nan 8.150 nan 0.000 0.493 67 E N 0.741 120.943 120.200 0.003 0.000 2.283 67 E HA 0.170 4.520 4.350 0.000 0.000 0.267 67 E C -0.121 176.483 176.600 0.007 0.000 1.045 67 E CA -0.747 55.656 56.400 0.004 0.000 0.884 67 E CB 0.697 30.399 29.700 0.003 0.000 1.106 67 E HN 0.658 nan 8.360 nan 0.000 0.408 68 D N 1.394 121.798 120.400 0.007 0.000 2.133 68 D HA -0.222 4.418 4.640 0.000 0.000 0.195 68 D C 1.230 177.536 176.300 0.010 0.000 0.997 68 D CA 1.788 55.793 54.000 0.008 0.000 0.840 68 D CB -0.393 40.411 40.800 0.007 0.000 0.947 68 D HN 0.614 nan 8.370 nan 0.000 0.452 69 D N -0.341 120.065 120.400 0.009 0.000 2.392 69 D HA -0.119 4.521 4.640 0.000 0.000 0.228 69 D C 0.804 177.113 176.300 0.014 0.000 1.003 69 D CA 0.589 54.595 54.000 0.011 0.000 0.917 69 D CB -0.015 40.790 40.800 0.009 0.000 0.890 69 D HN -0.024 nan 8.370 nan 0.000 0.532 70 D N 0.273 120.683 120.400 0.016 0.000 2.339 70 D HA -0.050 4.590 4.640 0.000 0.000 0.217 70 D C 1.656 177.973 176.300 0.027 0.000 1.050 70 D CA 0.234 54.247 54.000 0.022 0.000 0.856 70 D CB 0.090 40.901 40.800 0.019 0.000 0.922 70 D HN 0.695 nan 8.370 nan 0.000 0.518 71 E N -0.106 120.108 120.200 0.024 0.000 2.152 71 E HA -0.075 4.275 4.350 0.000 0.000 0.192 71 E C 1.673 178.294 176.600 0.036 0.000 0.983 71 E CA 0.802 57.218 56.400 0.027 0.000 0.818 71 E CB -0.111 29.602 29.700 0.021 0.000 0.758 71 E HN -0.134 nan 8.360 nan 0.000 0.467 72 S N 0.968 116.688 115.700 0.034 0.000 2.368 72 S HA -0.102 4.368 4.470 0.000 0.000 0.224 72 S C 1.840 176.481 174.600 0.069 0.000 1.029 72 S CA 1.001 59.225 58.200 0.040 0.000 0.988 72 S CB -0.284 62.927 63.200 0.019 0.000 0.838 72 S HN 0.262 nan 8.310 nan 0.000 0.462 73 L N 1.555 122.817 121.223 0.066 0.000 2.083 73 L HA 0.020 4.360 4.340 0.000 0.000 0.209 73 L C 1.910 178.852 176.870 0.119 0.000 1.083 73 L CA 1.548 56.450 54.840 0.102 0.000 0.752 73 L CB -0.375 41.730 42.059 0.077 0.000 0.899 73 L HN 0.268 nan 8.230 nan 0.000 0.433 74 L N -0.959 120.310 121.223 0.077 0.000 2.109 74 L HA -0.056 4.284 4.340 0.000 0.000 0.207 74 L C 2.491 179.396 176.870 0.059 0.000 1.086 74 L CA 1.087 55.962 54.840 0.059 0.000 0.760 74 L CB -1.197 40.885 42.059 0.037 0.000 0.910 74 L HN 0.436 nan 8.230 nan 0.000 0.437 75 G N -1.729 107.112 108.800 0.069 0.000 2.422 75 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 75 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 75 G C 1.489 176.444 174.900 0.093 0.000 1.140 75 G CA 0.463 45.602 45.100 0.065 0.000 0.775 75 G HN 0.442 nan 8.290 nan 0.000 0.545 76 H N 0.455 119.535 119.070 0.018 0.000 2.353 76 H HA 0.038 4.594 4.556 0.000 0.000 0.300 76 H C 2.532 177.868 175.328 0.013 0.000 1.090 76 H CA 0.921 56.981 56.048 0.019 0.000 1.327 76 H CB 0.002 29.787 29.762 0.039 0.000 1.383 76 H HN 0.269 nan 8.280 nan 0.000 0.508 77 L N 0.101 121.306 121.223 -0.029 0.000 2.079 77 L HA -0.247 4.093 4.340 0.000 0.000 0.210 77 L C 2.800 179.611 176.870 -0.099 0.000 1.081 77 L CA 1.249 56.038 54.840 -0.086 0.000 0.752 77 L CB -0.359 41.694 42.059 -0.009 0.000 0.896 77 L HN 0.366 nan 8.230 nan 0.000 0.433 78 M N -1.051 118.518 119.600 -0.052 0.000 2.193 78 M HA -0.147 4.333 4.480 0.000 0.000 0.265 78 M C 2.276 178.544 176.300 -0.053 0.000 1.071 78 M CA 1.266 56.546 55.300 -0.033 0.000 1.140 78 M CB -0.135 32.466 32.600 0.002 0.000 1.369 78 M HN 0.121 nan 8.290 nan 0.000 0.423 79 I N -0.018 120.511 120.570 -0.067 0.000 2.163 79 I HA -0.226 3.944 4.170 0.000 0.000 0.243 79 I C 2.410 178.421 176.117 -0.178 0.000 1.085 79 I CA 1.473 62.727 61.300 -0.077 0.000 1.347 79 I CB -0.998 36.990 38.000 -0.021 0.000 1.044 79 I HN 0.103 nan 8.210 nan 0.000 0.408 80 V N 1.129 120.850 119.914 -0.322 0.000 2.343 80 V HA -0.212 3.908 4.120 0.000 0.000 0.247 80 V C 2.662 178.587 176.094 -0.281 0.000 1.051 80 V CA 2.018 64.042 62.300 -0.459 0.000 1.036 80 V CB -1.393 30.078 31.823 -0.587 0.000 0.654 80 V HN 0.527 nan 8.190 nan 0.000 0.451 81 G N 1.107 109.823 108.800 -0.139 0.000 2.422 81 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 81 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 81 G C 1.488 176.355 174.900 -0.054 0.000 1.146 81 G CA 1.230 46.325 45.100 -0.008 0.000 0.769 81 G HN 0.676 nan 8.290 nan 0.000 0.547 82 K N 0.627 120.985 120.400 -0.071 0.000 2.296 82 K HA 0.198 4.518 4.320 0.000 0.000 0.200 82 K C 2.057 178.607 176.600 -0.082 0.000 1.048 82 K CA 1.031 57.290 56.287 -0.047 0.000 0.966 82 K CB -0.072 32.493 32.500 0.109 0.000 0.754 82 K HN 0.216 nan 8.250 nan 0.000 0.466 83 K N 0.345 120.665 120.400 -0.133 0.000 2.062 83 K HA 0.010 4.330 4.320 0.000 0.000 0.205 83 K C 2.070 178.559 176.600 -0.186 0.000 1.051 83 K CA 1.315 57.506 56.287 -0.160 0.000 0.941 83 K CB -0.360 31.994 32.500 -0.243 0.000 0.719 83 K HN 0.164 nan 8.250 nan 0.000 0.440 84 C N 0.856 120.013 119.300 -0.239 0.000 2.429 84 C HA -0.089 4.371 4.460 0.000 0.000 0.277 84 C C 2.905 177.757 174.990 -0.229 0.000 1.262 84 C CA 0.940 59.766 59.018 -0.319 0.000 1.733 84 C CB -0.849 26.559 27.740 -0.554 0.000 2.010 84 C HN 0.549 nan 8.230 nan 0.000 0.483 85 A N 0.342 123.108 122.820 -0.091 0.000 1.940 85 A HA 0.000 4.320 4.320 0.000 0.000 0.219 85 A C 2.307 179.823 177.584 -0.114 0.000 1.176 85 A CA 2.206 54.148 52.037 -0.157 0.000 0.631 85 A CB -0.728 17.821 19.000 -0.751 0.000 0.814 85 A HN 0.602 nan 8.150 nan 0.000 0.446 86 A N -0.262 122.508 122.820 -0.084 0.000 1.898 86 A HA -0.083 4.237 4.320 0.000 0.000 0.214 86 A C 1.752 179.319 177.584 -0.028 0.000 1.183 86 A CA 1.604 53.630 52.037 -0.018 0.000 0.622 86 A CB -0.461 18.536 19.000 -0.005 0.000 0.824 86 A HN 0.414 nan 8.150 nan 0.000 0.444 87 D N 0.234 120.596 120.400 -0.063 0.000 2.178 87 D HA -0.085 4.555 4.640 0.000 0.000 0.201 87 D C 1.546 177.820 176.300 -0.043 0.000 0.980 87 D CA 0.863 54.830 54.000 -0.055 0.000 0.842 87 D CB -0.269 40.484 40.800 -0.080 0.000 0.948 87 D HN 0.431 nan 8.370 nan 0.000 0.472 88 L N -0.303 120.886 121.223 -0.057 0.000 2.650 88 L HA 0.137 4.477 4.340 0.000 0.000 0.235 88 L C 1.236 178.121 176.870 0.024 0.000 1.149 88 L CA 0.236 55.068 54.840 -0.013 0.000 0.887 88 L CB -0.343 41.711 42.059 -0.008 0.000 1.021 88 L HN 0.083 nan 8.230 nan 0.000 0.441 89 G N 0.739 109.550 108.800 0.018 0.000 2.198 89 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 89 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 89 G C 0.304 175.238 174.900 0.058 0.000 1.042 89 G CA -0.197 44.924 45.100 0.034 0.000 0.791 89 G HN 0.325 nan 8.290 nan 0.000 0.502 90 L N 0.925 122.191 121.223 0.072 0.000 2.727 90 L HA 0.165 4.505 4.340 0.000 0.000 0.237 90 L C 1.648 178.624 176.870 0.177 0.000 1.370 90 L CA 0.130 55.047 54.840 0.127 0.000 1.248 90 L CB -0.492 41.647 42.059 0.133 0.000 1.556 90 L HN 0.415 nan 8.230 nan 0.000 0.420 91 N N -0.579 118.186 118.700 0.109 0.000 2.571 91 N HA -0.147 4.593 4.740 0.000 0.000 0.189 91 N C 1.210 176.759 175.510 0.065 0.000 1.154 91 N CA 0.703 53.805 53.050 0.087 0.000 0.907 91 N CB 0.036 38.555 38.487 0.053 0.000 0.977 91 N HN 0.316 nan 8.380 nan 0.000 0.449 92 K N -0.803 119.639 120.400 0.070 0.000 2.361 92 K HA 0.271 4.591 4.320 0.000 0.000 0.194 92 K C 0.245 176.854 176.600 0.015 0.000 1.032 92 K CA 0.369 56.677 56.287 0.034 0.000 1.048 92 K CB 0.503 33.021 32.500 0.031 0.000 0.842 92 K HN 0.337 nan 8.250 nan 0.000 0.526 93 G N 0.630 109.465 108.800 0.057 0.000 2.355 93 G HA2 0.044 4.004 3.960 0.000 0.000 0.619 93 G HA3 0.044 4.004 3.960 0.000 0.000 0.619 93 G C -1.695 173.271 174.900 0.110 0.000 1.337 93 G CA -0.886 44.180 45.100 -0.056 0.000 0.993 93 G HN 0.140 nan 8.290 nan 0.000 0.599 94 Y N -2.823 117.457 120.300 -0.034 0.000 2.814 94 Y HA 0.869 5.419 4.550 0.000 0.000 0.348 94 Y C -0.707 175.158 175.900 -0.059 0.000 1.245 94 Y CA -1.237 56.834 58.100 -0.048 0.000 1.086 94 Y CB 1.090 39.525 38.460 -0.042 0.000 1.373 94 Y HN 0.849 nan 8.280 nan 0.000 0.451 95 R N 1.811 122.405 120.500 0.156 0.000 2.628 95 R HA 0.747 5.087 4.340 0.000 0.000 0.288 95 R C -1.767 174.575 176.300 0.070 0.000 0.980 95 R CA -0.830 55.310 56.100 0.066 0.000 0.891 95 R CB 1.645 31.955 30.300 0.015 0.000 1.188 95 R HN 0.907 nan 8.270 nan 0.000 0.450 96 M N 3.931 123.573 119.600 0.070 0.000 2.336 96 M HA 0.465 4.945 4.480 0.000 0.000 0.342 96 M C -1.049 175.264 176.300 0.023 0.000 1.128 96 M CA -1.035 54.286 55.300 0.035 0.000 1.016 96 M CB 2.217 34.849 32.600 0.055 0.000 1.665 96 M HN 0.248 nan 8.290 nan 0.000 0.445 97 V N 3.072 123.003 119.914 0.027 0.000 2.841 97 V HA 0.615 4.735 4.120 0.000 0.000 0.310 97 V C -0.852 175.286 176.094 0.074 0.000 1.090 97 V CA -0.797 61.517 62.300 0.023 0.000 0.930 97 V CB 2.554 34.343 31.823 -0.057 0.000 1.014 97 V HN 0.636 nan 8.190 nan 0.000 0.425 98 V N 3.640 123.564 119.914 0.016 0.000 2.483 98 V HA 0.512 4.632 4.120 0.000 0.000 0.297 98 V C -0.595 175.469 176.094 -0.051 0.000 1.027 98 V CA -0.766 61.516 62.300 -0.030 0.000 0.855 98 V CB 2.013 33.810 31.823 -0.044 0.000 0.995 98 V HN 0.869 nan 8.190 nan 0.000 0.424 99 N N 3.248 121.895 118.700 -0.088 0.000 2.456 99 N HA 0.522 5.262 4.740 0.000 0.000 0.288 99 N C -0.550 174.897 175.510 -0.104 0.000 1.059 99 N CA -0.486 52.517 53.050 -0.077 0.000 0.946 99 N CB 2.219 40.679 38.487 -0.045 0.000 1.150 99 N HN 0.798 nan 8.380 nan 0.000 0.479 100 E N 0.764 120.923 120.200 -0.068 0.000 2.199 100 E HA 0.580 4.930 4.350 0.000 0.000 0.265 100 E C 0.449 177.033 176.600 -0.026 0.000 0.882 100 E CA -0.576 55.788 56.400 -0.060 0.000 0.759 100 E CB 0.884 30.569 29.700 -0.024 0.000 1.148 100 E HN 0.700 nan 8.360 nan 0.000 0.412 101 G N 2.706 111.494 108.800 -0.021 0.000 2.622 101 G HA2 -0.375 3.585 3.960 0.000 0.000 0.272 101 G HA3 -0.375 3.585 3.960 0.000 0.000 0.272 101 G C 0.992 175.958 174.900 0.110 0.000 1.308 101 G CA 0.141 45.315 45.100 0.124 0.000 0.919 101 G HN 0.706 nan 8.290 nan 0.000 0.565 102 S N -1.074 114.711 115.700 0.143 0.000 2.351 102 S HA -0.152 4.318 4.470 0.000 0.000 0.220 102 S C 1.981 176.613 174.600 0.054 0.000 1.035 102 S CA 2.238 60.499 58.200 0.103 0.000 1.031 102 S CB -0.473 62.779 63.200 0.086 0.000 0.928 102 S HN 0.621 nan 8.310 nan 0.000 0.433 103 D N 0.236 120.658 120.400 0.037 0.000 2.178 103 D HA -0.005 4.635 4.640 0.000 0.000 0.201 103 D C 1.899 178.199 176.300 -0.000 0.000 0.980 103 D CA 1.202 55.210 54.000 0.013 0.000 0.842 103 D CB -0.723 40.081 40.800 0.007 0.000 0.948 103 D HN 0.517 nan 8.370 nan 0.000 0.472 104 G N -0.998 107.802 108.800 -0.000 0.000 2.712 104 G HA2 0.203 4.163 3.960 0.000 0.000 0.212 104 G HA3 0.203 4.163 3.960 0.000 0.000 0.212 104 G C 1.171 176.062 174.900 -0.016 0.000 1.142 104 G CA 0.577 45.666 45.100 -0.019 0.000 0.789 104 G HN 0.462 nan 8.290 nan 0.000 0.535 105 G N -0.744 108.060 108.800 0.007 0.000 2.132 105 G HA2 -0.272 3.688 3.960 0.000 0.000 0.228 105 G HA3 -0.272 3.688 3.960 0.000 0.000 0.228 105 G C 0.198 175.121 174.900 0.037 0.000 1.000 105 G CA 0.294 45.409 45.100 0.025 0.000 0.693 105 G HN 0.711 nan 8.290 nan 0.000 0.515 106 Q N 0.797 120.590 119.800 -0.011 0.000 2.244 106 Q HA 0.424 4.764 4.340 0.000 0.000 0.276 106 Q C 1.757 177.746 176.000 -0.018 0.000 1.122 106 Q CA 0.576 56.332 55.803 -0.079 0.000 0.920 106 Q CB 0.325 28.845 28.738 -0.364 0.000 1.186 106 Q HN 0.611 nan 8.270 nan 0.000 0.393 107 S N 2.705 118.469 115.700 0.108 0.000 2.327 107 S HA 0.021 4.491 4.470 0.000 0.000 0.213 107 S C 0.695 175.374 174.600 0.133 0.000 1.032 107 S CA 0.143 58.421 58.200 0.131 0.000 0.960 107 S CB 0.072 63.348 63.200 0.126 0.000 0.900 107 S HN 0.413 nan 8.310 nan 0.000 0.469 108 V N 2.186 122.147 119.914 0.078 0.000 2.432 108 V HA 0.271 4.391 4.120 0.000 0.000 0.275 108 V C -0.725 175.453 176.094 0.141 0.000 1.043 108 V CA -0.568 61.728 62.300 -0.007 0.000 0.925 108 V CB 0.136 31.644 31.823 -0.526 0.000 0.985 108 V HN 0.414 nan 8.190 nan 0.000 0.466 109 Y N 4.548 124.940 120.300 0.153 0.000 2.851 109 Y HA 0.278 4.828 4.550 0.000 0.000 0.369 109 Y C 0.604 176.739 175.900 0.390 0.000 1.226 109 Y CA 0.187 58.430 58.100 0.238 0.000 1.949 109 Y CB -0.611 37.946 38.460 0.163 0.000 2.059 109 Y HN 0.633 nan 8.280 nan 0.000 0.420 110 H N -0.256 119.051 119.070 0.395 0.000 2.934 110 H HA 0.281 4.837 4.556 0.000 0.000 0.340 110 H C -0.915 174.712 175.328 0.498 0.000 1.008 110 H CA -0.679 55.658 56.048 0.483 0.000 1.317 110 H CB 1.441 31.481 29.762 0.464 0.000 1.670 110 H HN 0.025 nan 8.280 nan 0.000 0.516 111 V N 7.403 127.508 119.914 0.318 0.000 2.752 111 V HA -0.031 4.089 4.120 0.000 0.000 0.306 111 V C 0.381 176.702 176.094 0.378 0.000 1.099 111 V CA 0.986 63.430 62.300 0.241 0.000 1.240 111 V CB -0.137 31.737 31.823 0.084 0.000 0.887 111 V HN 0.806 nan 8.190 nan 0.000 0.499 112 H N 3.783 122.896 119.070 0.073 0.000 3.087 112 H HA 0.466 5.022 4.556 0.000 0.000 0.348 112 H C -1.441 173.797 175.328 -0.149 0.000 1.092 112 H CA -1.185 54.807 56.048 -0.093 0.000 1.285 112 H CB 1.376 31.008 29.762 -0.217 0.000 1.875 112 H HN 0.523 nan 8.280 nan 0.000 0.512 113 L N 3.994 125.141 121.223 -0.127 0.000 2.289 113 L HA 0.351 4.691 4.340 0.000 0.000 0.285 113 L C -0.435 176.331 176.870 -0.173 0.000 1.049 113 L CA -0.250 54.517 54.840 -0.122 0.000 0.804 113 L CB 0.742 42.754 42.059 -0.079 0.000 1.195 113 L HN 0.661 nan 8.230 nan 0.000 0.428 114 H N 4.153 123.168 119.070 -0.090 0.000 2.479 114 H HA 0.551 5.107 4.556 0.000 0.000 0.335 114 H C -1.018 174.163 175.328 -0.245 0.000 1.142 114 H CA -0.850 55.142 56.048 -0.094 0.000 1.234 114 H CB 2.029 31.816 29.762 0.041 0.000 1.503 114 H HN 0.383 nan 8.280 nan 0.000 0.510 115 V N 4.508 124.223 119.914 -0.332 0.000 2.483 115 V HA 0.252 4.372 4.120 0.000 0.000 0.297 115 V C -0.494 175.362 176.094 -0.396 0.000 1.027 115 V CA -0.651 61.329 62.300 -0.534 0.000 0.855 115 V CB 1.641 32.774 31.823 -1.150 0.000 0.995 115 V HN 0.428 nan 8.190 nan 0.000 0.424 116 L N 4.164 125.253 121.223 -0.225 0.000 2.365 116 L HA 1.034 5.374 4.340 0.000 0.000 0.273 116 L C 0.489 177.339 176.870 -0.034 0.000 1.000 116 L CA 0.094 54.824 54.840 -0.184 0.000 0.819 116 L CB 2.129 44.007 42.059 -0.300 0.000 1.284 116 L HN 0.824 nan 8.230 nan 0.000 0.418 117 G N -0.621 108.185 108.800 0.010 0.000 2.606 117 G HA2 0.532 4.492 3.960 0.000 0.000 0.300 117 G HA3 0.532 4.492 3.960 0.000 0.000 0.300 117 G C 0.113 175.047 174.900 0.057 0.000 1.360 117 G CA 0.146 45.287 45.100 0.067 0.000 0.783 117 G HN 0.925 nan 8.290 nan 0.000 0.484 118 G N -1.093 107.743 108.800 0.060 0.000 2.234 118 G HA2 -0.029 3.931 3.960 0.000 0.000 0.235 118 G HA3 -0.029 3.931 3.960 0.000 0.000 0.235 118 G C 0.408 175.322 174.900 0.025 0.000 0.997 118 G CA 1.331 46.460 45.100 0.048 0.000 0.623 118 G HN 1.585 nan 8.290 nan 0.000 0.514 119 R N -0.839 119.663 120.500 0.004 0.000 2.799 119 R HA 0.752 5.092 4.340 0.000 0.000 0.270 119 R C -0.556 175.716 176.300 -0.048 0.000 1.010 119 R CA -0.952 55.137 56.100 -0.019 0.000 0.916 119 R CB 0.717 30.998 30.300 -0.032 0.000 1.228 119 R HN 0.156 nan 8.270 nan 0.000 0.469 120 Q N 1.968 121.734 119.800 -0.057 0.000 2.297 120 Q HA 0.197 4.537 4.340 0.000 0.000 0.267 120 Q C -0.757 175.109 176.000 -0.222 0.000 1.006 120 Q CA 0.241 56.000 55.803 -0.073 0.000 0.896 120 Q CB 0.818 29.556 28.738 -0.000 0.000 1.186 120 Q HN 0.537 nan 8.270 nan 0.000 0.392 121 M N 3.592 123.091 119.600 -0.168 0.000 2.314 121 M HA 0.306 4.787 4.480 0.000 0.000 0.342 121 M C -0.293 175.927 176.300 -0.134 0.000 1.171 121 M CA -0.051 55.124 55.300 -0.209 0.000 1.098 121 M CB 0.833 33.393 32.600 -0.066 0.000 1.559 121 M HN 0.767 nan 8.290 nan 0.000 0.459 122 H N -0.363 118.765 119.070 0.096 0.000 2.649 122 H HA 0.505 5.061 4.556 0.000 0.000 0.337 122 H C -1.170 174.337 175.328 0.298 0.000 1.282 122 H CA -0.766 55.368 56.048 0.144 0.000 1.333 122 H CB 2.120 31.934 29.762 0.087 0.000 1.787 122 H HN 0.637 nan 8.280 nan 0.000 0.632 123 W N 2.399 123.778 121.300 0.131 0.000 2.785 123 W HA 0.261 4.921 4.660 0.000 0.000 0.333 123 W C -2.203 174.334 176.519 0.029 0.000 1.062 123 W CA -1.833 55.540 57.345 0.047 0.000 1.233 123 W CB 1.807 31.280 29.460 0.022 0.000 1.413 123 W HN 0.556 nan 8.180 nan 0.000 0.489 124 P HA 0.193 nan 4.420 nan 0.000 0.274 124 P C -2.408 174.580 177.300 -0.521 0.000 1.256 124 P CA -0.792 61.809 63.100 -0.833 0.000 0.795 124 P CB 0.573 31.913 31.700 -0.600 0.000 1.038 125 P HA 0.175 nan 4.420 nan 0.000 0.218 125 P C 0.119 177.284 177.300 -0.226 0.000 1.793 125 P CA 0.460 63.376 63.100 -0.306 0.000 0.941 125 P CB -0.369 31.154 31.700 -0.295 0.000 1.919 126 G N 0.000 108.691 108.800 -0.182 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 45.021 45.100 -0.132 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925