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 1ep7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGSVIVIDSK AAWDAQLAKG KEEHKPIVVD FTATWCGPCK MIAPLFETLS DATA SEQUENCE NDYAGKVIFL KVDVDAVAAV AEAAGITAMP TFHVYKDGVK ADDLVGASQD DATA SEQUENCE KLKALVAKHA AA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 G N -0.425 108.358 108.800 -0.028 0.000 2.596 2 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.295 2 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.295 2 G C 1.018 175.876 174.900 -0.071 0.000 1.240 2 G CA 1.170 46.227 45.100 -0.071 0.000 0.985 2 G HN 1.831 nan 8.290 nan 0.000 0.555 3 S N -0.053 115.576 115.700 -0.118 0.000 2.602 3 S HA 0.453 4.921 4.470 -0.002 0.000 0.240 3 S C 0.538 175.113 174.600 -0.041 0.000 0.992 3 S CA 0.269 58.421 58.200 -0.081 0.000 0.971 3 S CB 0.721 63.857 63.200 -0.106 0.000 0.855 3 S HN 0.747 nan 8.310 nan 0.000 0.481 4 V N 2.935 122.837 119.914 -0.020 0.000 2.585 4 V HA 0.177 4.296 4.120 -0.002 0.000 0.296 4 V C 0.172 176.322 176.094 0.093 0.000 1.035 4 V CA 0.157 62.507 62.300 0.084 0.000 1.084 4 V CB 0.419 32.346 31.823 0.173 0.000 0.953 4 V HN 0.398 nan 8.190 nan 0.000 0.483 5 I N 5.409 126.049 120.570 0.117 0.000 2.336 5 I HA 0.348 4.516 4.170 -0.002 0.000 0.292 5 I C -0.057 176.113 176.117 0.090 0.000 0.991 5 I CA -0.457 60.891 61.300 0.080 0.000 1.227 5 I CB 1.722 39.757 38.000 0.059 0.000 1.366 5 I HN 0.491 nan 8.210 nan 0.000 0.466 6 V N 7.752 127.705 119.914 0.066 0.000 2.407 6 V HA 0.422 4.540 4.120 -0.002 0.000 0.278 6 V C -0.023 176.102 176.094 0.052 0.000 1.037 6 V CA -0.491 61.844 62.300 0.058 0.000 0.900 6 V CB 1.157 33.005 31.823 0.042 0.000 0.983 6 V HN 0.433 nan 8.190 nan 0.000 0.459 7 I N 7.076 127.683 120.570 0.061 0.000 2.416 7 I HA 0.352 4.521 4.170 -0.002 0.000 0.288 7 I C 0.573 176.721 176.117 0.052 0.000 1.051 7 I CA 0.140 61.489 61.300 0.081 0.000 1.375 7 I CB 1.188 39.279 38.000 0.153 0.000 1.407 7 I HN 0.940 nan 8.210 nan 0.000 0.516 8 D N 2.644 123.074 120.400 0.049 0.000 2.469 8 D HA 0.066 4.705 4.640 -0.002 0.000 0.213 8 D C 0.238 176.557 176.300 0.033 0.000 1.135 8 D CA -0.086 53.933 54.000 0.032 0.000 0.834 8 D CB 0.479 41.294 40.800 0.026 0.000 1.009 8 D HN 0.429 nan 8.370 nan 0.000 0.507 9 S N -1.819 113.912 115.700 0.052 0.000 2.588 9 S HA 0.350 4.819 4.470 -0.002 0.000 0.269 9 S C 0.421 175.071 174.600 0.084 0.000 1.157 9 S CA -0.826 57.404 58.200 0.049 0.000 0.824 9 S CB 2.372 65.598 63.200 0.042 0.000 1.126 9 S HN -0.188 nan 8.310 nan 0.000 0.464 10 K N 0.737 121.175 120.400 0.063 0.000 2.057 10 K HA 0.040 4.358 4.320 -0.002 0.000 0.207 10 K C 2.203 178.894 176.600 0.153 0.000 1.049 10 K CA 1.808 58.151 56.287 0.093 0.000 0.931 10 K CB -1.156 31.371 32.500 0.045 0.000 0.714 10 K HN 0.792 nan 8.250 nan 0.000 0.440 11 A N 0.852 123.729 122.820 0.095 0.000 1.902 11 A HA -0.101 4.217 4.320 -0.002 0.000 0.217 11 A C 2.347 179.976 177.584 0.075 0.000 1.181 11 A CA 2.118 54.201 52.037 0.076 0.000 0.623 11 A CB -0.587 18.440 19.000 0.045 0.000 0.818 11 A HN 0.367 nan 8.150 nan 0.000 0.443 12 A N -1.171 121.700 122.820 0.086 0.000 1.898 12 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 12 A C 2.087 179.720 177.584 0.081 0.000 1.181 12 A CA 1.294 53.370 52.037 0.065 0.000 0.620 12 A CB -0.888 18.152 19.000 0.067 0.000 0.819 12 A HN 0.873 nan 8.150 nan 0.000 0.442 13 W N 1.391 122.664 121.300 -0.046 0.000 2.335 13 W HA -0.199 4.461 4.660 0.000 0.000 0.311 13 W C 0.970 177.440 176.519 -0.082 0.000 1.213 13 W CA 2.153 59.455 57.345 -0.073 0.000 1.274 13 W CB -0.377 29.044 29.460 -0.065 0.000 1.148 13 W HN 0.406 nan 8.180 nan 0.000 0.498 14 D N 0.542 120.972 120.400 0.049 0.000 2.144 14 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 14 D C 2.360 178.575 176.300 -0.140 0.000 0.984 14 D CA 1.877 55.836 54.000 -0.070 0.000 0.834 14 D CB -0.746 40.088 40.800 0.056 0.000 0.955 14 D HN 0.201 nan 8.370 nan 0.000 0.465 15 A N 0.998 123.765 122.820 -0.089 0.000 1.902 15 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 15 A C 2.127 179.626 177.584 -0.141 0.000 1.181 15 A CA 1.182 53.167 52.037 -0.088 0.000 0.623 15 A CB -0.346 18.627 19.000 -0.046 0.000 0.818 15 A HN 0.071 nan 8.150 nan 0.000 0.443 16 Q N -0.193 119.491 119.800 -0.194 0.000 2.119 16 Q HA -0.053 4.286 4.340 -0.002 0.000 0.201 16 Q C 2.191 178.001 176.000 -0.315 0.000 0.972 16 Q CA 1.036 56.699 55.803 -0.233 0.000 0.847 16 Q CB -0.447 28.140 28.738 -0.250 0.000 0.903 16 Q HN 0.700 nan 8.270 nan 0.000 0.433 17 L N -0.072 120.875 121.223 -0.460 0.000 2.056 17 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 17 L C 2.432 179.157 176.870 -0.243 0.000 1.078 17 L CA 1.141 55.719 54.840 -0.436 0.000 0.749 17 L CB -0.838 40.882 42.059 -0.565 0.000 0.901 17 L HN 0.120 nan 8.230 nan 0.000 0.433 18 A N 0.276 122.981 122.820 -0.192 0.000 1.908 18 A HA -0.264 4.054 4.320 -0.002 0.000 0.218 18 A C 2.437 179.946 177.584 -0.125 0.000 1.181 18 A CA 2.022 53.981 52.037 -0.129 0.000 0.627 18 A CB -0.466 18.477 19.000 -0.096 0.000 0.818 18 A HN 0.325 nan 8.150 nan 0.000 0.445 19 K N -0.702 119.622 120.400 -0.126 0.000 2.026 19 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 19 K C 2.103 178.633 176.600 -0.116 0.000 1.048 19 K CA 1.447 57.670 56.287 -0.106 0.000 0.929 19 K CB -0.609 31.837 32.500 -0.090 0.000 0.713 19 K HN 0.382 nan 8.250 nan 0.000 0.439 20 G N 1.630 110.352 108.800 -0.130 0.000 2.469 20 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.219 20 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.219 20 G C 1.505 176.327 174.900 -0.130 0.000 1.150 20 G CA 1.164 46.196 45.100 -0.113 0.000 0.763 20 G HN 0.373 nan 8.290 nan 0.000 0.561 21 K N 0.315 120.625 120.400 -0.149 0.000 2.025 21 K HA -0.075 4.243 4.320 -0.002 0.000 0.207 21 K C 2.351 178.745 176.600 -0.344 0.000 1.049 21 K CA 1.539 57.714 56.287 -0.186 0.000 0.933 21 K CB -0.195 32.227 32.500 -0.129 0.000 0.714 21 K HN 0.396 nan 8.250 nan 0.000 0.438 22 E N 0.604 120.651 120.200 -0.254 0.000 2.038 22 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 22 E C 1.320 177.725 176.600 -0.326 0.000 1.000 22 E CA 1.640 57.884 56.400 -0.261 0.000 0.803 22 E CB 0.145 29.767 29.700 -0.131 0.000 0.750 22 E HN 0.325 nan 8.360 nan 0.000 0.448 23 E N -0.964 119.122 120.200 -0.191 0.000 2.502 23 E HA -0.034 4.314 4.350 -0.002 0.000 0.194 23 E C -0.685 175.931 176.600 0.027 0.000 1.062 23 E CA 0.141 56.509 56.400 -0.054 0.000 0.867 23 E CB 0.020 29.711 29.700 -0.016 0.000 0.888 23 E HN 0.372 nan 8.360 nan 0.000 0.510 24 H N -0.257 118.810 119.070 -0.004 0.000 2.692 24 H HA -0.194 4.360 4.556 -0.003 0.000 0.316 24 H C -0.285 175.045 175.328 0.004 0.000 1.176 24 H CA 0.976 57.025 56.048 0.001 0.000 1.142 24 H CB -1.296 28.469 29.762 0.005 0.000 1.475 24 H HN -0.013 nan 8.280 nan 0.000 0.423 25 K N 1.803 122.232 120.400 0.048 0.000 2.323 25 K HA 0.326 4.645 4.320 -0.002 0.000 0.259 25 K C -2.568 174.036 176.600 0.006 0.000 0.947 25 K CA -2.299 54.011 56.287 0.038 0.000 0.819 25 K CB 1.683 34.198 32.500 0.025 0.000 1.109 25 K HN -0.026 nan 8.250 nan 0.000 0.429 26 P HA 0.106 nan 4.420 nan 0.000 0.272 26 P C -0.675 176.582 177.300 -0.071 0.000 1.223 26 P CA -0.008 63.077 63.100 -0.025 0.000 0.784 26 P CB 0.916 32.605 31.700 -0.018 0.000 0.923 27 I N 1.274 121.801 120.570 -0.071 0.000 2.465 27 I HA 0.296 4.464 4.170 -0.002 0.000 0.291 27 I C -0.059 176.007 176.117 -0.084 0.000 1.014 27 I CA -1.114 60.128 61.300 -0.096 0.000 1.093 27 I CB 2.368 40.322 38.000 -0.078 0.000 1.267 27 I HN 0.070 nan 8.210 nan 0.000 0.431 28 V N 7.991 127.768 119.914 -0.228 0.000 2.417 28 V HA 0.579 4.697 4.120 -0.002 0.000 0.291 28 V C -0.724 175.456 176.094 0.144 0.000 1.024 28 V CA -0.273 61.962 62.300 -0.109 0.000 0.861 28 V CB 1.891 33.494 31.823 -0.368 0.000 0.985 28 V HN 0.434 nan 8.190 nan 0.000 0.436 29 V N 5.733 125.803 119.914 0.261 0.000 2.459 29 V HA 0.497 4.616 4.120 -0.002 0.000 0.295 29 V C -0.483 175.578 176.094 -0.055 0.000 1.029 29 V CA -0.544 61.831 62.300 0.124 0.000 0.874 29 V CB 1.766 33.587 31.823 -0.003 0.000 0.985 29 V HN 0.966 nan 8.190 nan 0.000 0.438 30 D N 3.434 123.622 120.400 -0.352 0.000 2.392 30 D HA 0.363 5.001 4.640 -0.002 0.000 0.228 30 D C -1.012 174.884 176.300 -0.673 0.000 1.074 30 D CA -0.389 53.149 54.000 -0.771 0.000 0.838 30 D CB 0.766 40.797 40.800 -1.283 0.000 1.067 30 D HN 0.251 nan 8.370 nan 0.000 0.511 31 F N 2.606 122.231 119.950 -0.542 0.000 2.390 31 F HA 0.324 4.851 4.527 -0.001 0.000 0.361 31 F C 1.154 176.687 175.800 -0.445 0.000 1.124 31 F CA -0.197 57.557 58.000 -0.410 0.000 1.149 31 F CB 1.623 40.383 39.000 -0.400 0.000 1.160 31 F HN 0.127 nan 8.300 nan 0.000 0.501 32 T N 2.126 116.541 114.554 -0.232 0.000 2.831 32 T HA 0.927 5.276 4.350 -0.002 0.000 0.287 32 T C -1.428 173.071 174.700 -0.334 0.000 1.070 32 T CA -0.621 61.296 62.100 -0.305 0.000 1.010 32 T CB 1.550 70.243 68.868 -0.292 0.000 1.264 32 T HN 0.703 nan 8.240 nan 0.000 0.532 33 A N 0.289 122.817 122.820 -0.486 0.000 2.589 33 A HA 0.603 4.921 4.320 -0.002 0.000 0.296 33 A C 0.736 177.966 177.584 -0.591 0.000 1.062 33 A CA 0.091 51.739 52.037 -0.649 0.000 0.686 33 A CB 1.026 19.231 19.000 -1.325 0.000 1.282 33 A HN 0.787 nan 8.150 nan 0.000 0.404 34 T N 0.680 115.017 114.554 -0.362 0.000 2.962 34 T HA -0.070 4.279 4.350 -0.002 0.000 0.270 34 T C 1.116 175.758 174.700 -0.098 0.000 1.088 34 T CA 2.198 64.199 62.100 -0.165 0.000 1.127 34 T CB -0.363 68.488 68.868 -0.027 0.000 0.883 34 T HN 0.765 nan 8.240 nan 0.000 0.493 35 W N -0.226 121.066 121.300 -0.012 0.000 3.180 35 W HA 0.365 5.025 4.660 -0.001 0.000 0.254 35 W C 0.621 177.133 176.519 -0.010 0.000 1.318 35 W CA -0.936 56.403 57.345 -0.010 0.000 1.608 35 W CB -1.392 28.061 29.460 -0.013 0.000 1.124 35 W HN 0.210 nan 8.180 nan 0.000 0.694 36 C N 3.826 122.949 119.300 -0.295 0.000 2.349 36 C HA 0.559 5.017 4.460 -0.002 0.000 0.348 36 C C 2.113 177.050 174.990 -0.087 0.000 1.223 36 C CA 0.524 59.403 59.018 -0.231 0.000 1.746 36 C CB -0.174 27.230 27.740 -0.561 0.000 2.360 36 C HN 0.477 nan 8.230 nan 0.000 0.533 37 G N 6.511 115.320 108.800 0.015 0.000 2.453 37 G HA2 -0.086 3.872 3.960 -0.002 0.000 0.215 37 G HA3 -0.086 3.872 3.960 -0.002 0.000 0.215 37 G C -0.621 174.280 174.900 0.001 0.000 1.201 37 G CA 0.927 46.037 45.100 0.018 0.000 0.784 37 G HN 0.628 nan 8.290 nan 0.000 0.545 38 P HA -0.029 nan 4.420 nan 0.000 0.219 38 P C 1.737 179.035 177.300 -0.002 0.000 1.146 38 P CA 0.876 63.984 63.100 0.013 0.000 0.808 38 P CB -0.123 31.591 31.700 0.023 0.000 0.779 39 C N -0.496 118.769 119.300 -0.058 0.000 2.440 39 C HA -0.081 4.378 4.460 -0.002 0.000 0.278 39 C C 2.371 177.333 174.990 -0.046 0.000 1.295 39 C CA 0.788 59.752 59.018 -0.089 0.000 1.738 39 C CB -1.323 26.295 27.740 -0.203 0.000 1.987 39 C HN 0.304 nan 8.230 nan 0.000 0.492 40 K N 0.484 120.861 120.400 -0.038 0.000 2.155 40 K HA -0.054 4.264 4.320 -0.002 0.000 0.203 40 K C 2.042 178.654 176.600 0.020 0.000 1.052 40 K CA 0.983 57.263 56.287 -0.011 0.000 0.948 40 K CB -0.255 32.238 32.500 -0.012 0.000 0.728 40 K HN 0.502 nan 8.250 nan 0.000 0.448 41 M N 0.701 120.316 119.600 0.025 0.000 2.229 41 M HA -0.075 4.403 4.480 -0.002 0.000 0.264 41 M C 1.846 178.182 176.300 0.060 0.000 1.063 41 M CA 1.450 56.774 55.300 0.039 0.000 1.114 41 M CB 0.208 32.831 32.600 0.038 0.000 1.387 41 M HN 0.150 nan 8.290 nan 0.000 0.420 42 I N -0.447 120.171 120.570 0.080 0.000 3.860 42 I HA 0.084 4.253 4.170 -0.002 0.000 0.319 42 I C 1.960 178.173 176.117 0.160 0.000 1.279 42 I CA 0.336 61.710 61.300 0.124 0.000 1.220 42 I CB -0.010 38.096 38.000 0.176 0.000 1.027 42 I HN 0.273 nan 8.210 nan 0.000 0.428 43 A N 2.125 125.018 122.820 0.122 0.000 1.908 43 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 43 A C -0.223 177.466 177.584 0.174 0.000 1.181 43 A CA 1.569 53.695 52.037 0.148 0.000 0.627 43 A CB -1.879 17.169 19.000 0.078 0.000 0.818 43 A HN 0.326 nan 8.150 nan 0.000 0.445 44 P HA -0.162 nan 4.420 nan 0.000 0.216 44 P C 1.735 179.089 177.300 0.091 0.000 1.150 44 P CA 0.758 63.908 63.100 0.084 0.000 0.837 44 P CB -0.098 31.635 31.700 0.056 0.000 0.786 45 L N -2.082 119.209 121.223 0.114 0.000 2.017 45 L HA -0.174 4.164 4.340 -0.002 0.000 0.208 45 L C 2.274 179.231 176.870 0.145 0.000 1.073 45 L CA 1.680 56.584 54.840 0.105 0.000 0.745 45 L CB -0.729 41.391 42.059 0.102 0.000 0.894 45 L HN -0.063 nan 8.230 nan 0.000 0.432 46 F N 1.330 121.317 119.950 0.062 0.000 2.126 46 F HA -0.273 4.255 4.527 0.001 0.000 0.299 46 F C 2.448 178.248 175.800 0.001 0.000 1.096 46 F CA 1.966 60.031 58.000 0.108 0.000 1.255 46 F CB -0.186 38.949 39.000 0.225 0.000 0.997 46 F HN 0.179 nan 8.300 nan 0.000 0.479 47 E N -0.710 119.547 120.200 0.095 0.000 2.077 47 E HA -0.223 4.125 4.350 -0.002 0.000 0.193 47 E C 2.202 178.694 176.600 -0.181 0.000 0.989 47 E CA 1.999 58.358 56.400 -0.069 0.000 0.800 47 E CB -0.628 29.084 29.700 0.019 0.000 0.746 47 E HN 0.562 nan 8.360 nan 0.000 0.452 48 T N 0.371 114.861 114.554 -0.108 0.000 2.777 48 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 48 T C 2.133 176.725 174.700 -0.180 0.000 1.040 48 T CA 0.684 62.715 62.100 -0.115 0.000 1.141 48 T CB -0.527 68.311 68.868 -0.050 0.000 0.868 48 T HN 0.048 nan 8.240 nan 0.000 0.444 49 L N 2.116 123.228 121.223 -0.185 0.000 2.127 49 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 49 L C 3.219 179.728 176.870 -0.602 0.000 1.089 49 L CA 1.508 56.255 54.840 -0.154 0.000 0.757 49 L CB -0.766 41.288 42.059 -0.008 0.000 0.899 49 L HN 0.543 nan 8.230 nan 0.000 0.434 50 S N -0.585 114.458 115.700 -1.096 0.000 2.423 50 S HA -0.124 4.345 4.470 -0.002 0.000 0.231 50 S C 1.707 175.946 174.600 -0.601 0.000 1.014 50 S CA 1.074 58.382 58.200 -1.487 0.000 0.965 50 S CB -0.282 62.261 63.200 -1.096 0.000 0.785 50 S HN 0.439 nan 8.310 nan 0.000 0.495 51 N N 2.088 120.567 118.700 -0.367 0.000 2.220 51 N HA 0.014 4.753 4.740 -0.002 0.000 0.182 51 N C 1.126 176.533 175.510 -0.171 0.000 1.023 51 N CA 1.327 54.253 53.050 -0.206 0.000 0.856 51 N CB -0.703 37.693 38.487 -0.152 0.000 0.997 51 N HN 0.393 nan 8.380 nan 0.000 0.429 52 D N -0.102 120.187 120.400 -0.185 0.000 2.221 52 D HA -0.134 4.504 4.640 -0.002 0.000 0.204 52 D C 0.627 176.714 176.300 -0.356 0.000 0.982 52 D CA 1.124 54.972 54.000 -0.253 0.000 0.857 52 D CB -0.119 40.515 40.800 -0.278 0.000 0.934 52 D HN 0.402 nan 8.370 nan 0.000 0.475 53 Y N -0.098 120.153 120.300 -0.082 0.000 2.636 53 Y HA 0.447 4.996 4.550 -0.002 0.000 0.260 53 Y C 0.597 176.522 175.900 0.041 0.000 1.177 53 Y CA -0.639 57.480 58.100 0.031 0.000 1.209 53 Y CB 0.129 38.701 38.460 0.187 0.000 1.166 53 Y HN -0.198 nan 8.280 nan 0.000 0.531 54 A N 0.359 123.212 122.820 0.055 0.000 2.546 54 A HA 0.390 4.708 4.320 -0.002 0.000 0.243 54 A C 1.620 179.240 177.584 0.060 0.000 1.063 54 A CA 1.231 53.292 52.037 0.040 0.000 0.757 54 A CB -0.666 18.317 19.000 -0.029 0.000 0.991 54 A HN 0.976 nan 8.150 nan 0.000 0.503 55 G N 1.998 110.844 108.800 0.076 0.000 2.258 55 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.233 55 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.233 55 G C 1.014 175.964 174.900 0.084 0.000 1.006 55 G CA 0.776 45.913 45.100 0.062 0.000 0.620 55 G HN 0.742 nan 8.290 nan 0.000 0.511 56 K N -0.668 119.811 120.400 0.132 0.000 2.287 56 K HA 0.490 4.809 4.320 -0.002 0.000 0.199 56 K C 0.383 177.065 176.600 0.138 0.000 1.061 56 K CA 1.039 57.413 56.287 0.145 0.000 0.976 56 K CB 1.112 33.739 32.500 0.211 0.000 0.898 56 K HN 0.262 nan 8.250 nan 0.000 0.492 57 V N 2.192 122.221 119.914 0.190 0.000 2.709 57 V HA 0.347 4.466 4.120 -0.002 0.000 0.308 57 V C -0.623 175.571 176.094 0.166 0.000 1.062 57 V CA -0.866 61.499 62.300 0.109 0.000 0.901 57 V CB 2.214 34.048 31.823 0.019 0.000 1.003 57 V HN 0.093 nan 8.190 nan 0.000 0.425 58 I N 4.240 124.824 120.570 0.022 0.000 2.325 58 I HA 0.379 4.547 4.170 -0.002 0.000 0.291 58 I C -0.950 175.164 176.117 -0.004 0.000 1.019 58 I CA 0.012 61.351 61.300 0.064 0.000 1.302 58 I CB 0.699 38.694 38.000 -0.009 0.000 1.401 58 I HN 0.401 nan 8.210 nan 0.000 0.485 59 F N 6.917 126.840 119.950 -0.046 0.000 2.427 59 F HA 0.493 5.017 4.527 -0.005 0.000 0.346 59 F C -0.207 175.639 175.800 0.077 0.000 1.120 59 F CA -0.614 57.363 58.000 -0.039 0.000 1.033 59 F CB 1.217 40.031 39.000 -0.311 0.000 1.126 59 F HN 0.170 nan 8.300 nan 0.000 0.462 60 L N 3.303 124.722 121.223 0.326 0.000 2.354 60 L HA 0.527 4.866 4.340 -0.002 0.000 0.269 60 L C -0.526 176.502 176.870 0.264 0.000 1.005 60 L CA -1.176 53.801 54.840 0.229 0.000 0.819 60 L CB 2.080 44.189 42.059 0.082 0.000 1.311 60 L HN 0.510 nan 8.230 nan 0.000 0.423 61 K N 1.726 122.214 120.400 0.146 0.000 2.345 61 K HA 0.770 5.088 4.320 -0.002 0.000 0.255 61 K C -1.873 174.687 176.600 -0.067 0.000 0.934 61 K CA -0.492 55.804 56.287 0.016 0.000 0.801 61 K CB 1.748 34.291 32.500 0.072 0.000 1.137 61 K HN 0.368 nan 8.250 nan 0.000 0.424 62 V N 3.999 123.793 119.914 -0.201 0.000 2.409 62 V HA 0.149 4.268 4.120 -0.002 0.000 0.290 62 V C -0.694 175.326 176.094 -0.123 0.000 1.017 62 V CA -0.934 61.267 62.300 -0.166 0.000 0.841 62 V CB 1.421 33.065 31.823 -0.298 0.000 1.003 62 V HN 0.837 nan 8.190 nan 0.000 0.426 63 D N 3.746 124.100 120.400 -0.075 0.000 2.325 63 D HA 0.120 4.758 4.640 -0.002 0.000 0.251 63 D C 1.216 177.493 176.300 -0.039 0.000 1.196 63 D CA -0.177 53.779 54.000 -0.074 0.000 0.866 63 D CB 2.190 42.959 40.800 -0.052 0.000 1.101 63 D HN 0.445 nan 8.370 nan 0.000 0.476 64 V N 1.824 121.717 119.914 -0.036 0.000 2.720 64 V HA -0.174 3.944 4.120 -0.002 0.000 0.256 64 V C 1.189 177.303 176.094 0.033 0.000 1.082 64 V CA 1.313 63.616 62.300 0.006 0.000 1.101 64 V CB -0.372 31.460 31.823 0.015 0.000 0.693 64 V HN 0.306 nan 8.190 nan 0.000 0.479 65 D N 2.275 122.703 120.400 0.048 0.000 2.077 65 D HA -0.041 4.598 4.640 -0.002 0.000 0.196 65 D C 2.336 178.657 176.300 0.035 0.000 0.986 65 D CA 2.153 56.198 54.000 0.076 0.000 0.829 65 D CB -0.719 40.137 40.800 0.094 0.000 0.983 65 D HN 0.566 nan 8.370 nan 0.000 0.453 66 A N 0.169 122.999 122.820 0.017 0.000 1.972 66 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 66 A C 1.286 178.869 177.584 -0.001 0.000 1.169 66 A CA 0.929 52.971 52.037 0.008 0.000 0.635 66 A CB 0.045 19.047 19.000 0.004 0.000 0.810 66 A HN 0.164 nan 8.150 nan 0.000 0.446 67 V N -0.747 119.160 119.914 -0.011 0.000 2.454 67 V HA 0.410 4.529 4.120 -0.002 0.000 0.255 67 V C 1.296 177.361 176.094 -0.048 0.000 1.009 67 V CA -0.205 62.077 62.300 -0.029 0.000 1.149 67 V CB -0.223 31.576 31.823 -0.039 0.000 1.418 67 V HN 0.493 nan 8.190 nan 0.000 0.567 68 A N 1.962 124.762 122.820 -0.033 0.000 1.948 68 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 68 A C 2.378 179.921 177.584 -0.069 0.000 1.177 68 A CA 2.390 54.403 52.037 -0.040 0.000 0.636 68 A CB -0.234 18.753 19.000 -0.021 0.000 0.815 68 A HN 0.946 nan 8.150 nan 0.000 0.449 69 A N -0.669 122.110 122.820 -0.069 0.000 1.908 69 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 69 A C 2.246 179.745 177.584 -0.143 0.000 1.181 69 A CA 1.924 53.911 52.037 -0.082 0.000 0.627 69 A CB -0.933 18.031 19.000 -0.060 0.000 0.818 69 A HN 0.434 nan 8.150 nan 0.000 0.445 70 V N -0.263 119.527 119.914 -0.207 0.000 2.358 70 V HA -0.215 3.903 4.120 -0.002 0.000 0.246 70 V C 3.055 178.966 176.094 -0.305 0.000 1.047 70 V CA 1.849 63.914 62.300 -0.391 0.000 1.035 70 V CB -1.246 30.226 31.823 -0.586 0.000 0.658 70 V HN 0.620 nan 8.190 nan 0.000 0.452 71 A N -0.166 122.539 122.820 -0.192 0.000 1.908 71 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 71 A C 2.271 179.714 177.584 -0.236 0.000 1.181 71 A CA 2.177 54.081 52.037 -0.221 0.000 0.627 71 A CB -0.515 18.411 19.000 -0.123 0.000 0.818 71 A HN 0.661 nan 8.150 nan 0.000 0.445 72 E N -0.143 119.964 120.200 -0.155 0.000 2.051 72 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 72 E C 2.081 178.615 176.600 -0.110 0.000 0.991 72 E CA 1.147 57.477 56.400 -0.116 0.000 0.799 72 E CB -0.312 29.341 29.700 -0.078 0.000 0.748 72 E HN 0.508 nan 8.360 nan 0.000 0.449 73 A N 0.894 123.646 122.820 -0.113 0.000 1.972 73 A HA -0.049 4.269 4.320 -0.002 0.000 0.219 73 A C 2.303 179.860 177.584 -0.044 0.000 1.169 73 A CA 1.596 53.593 52.037 -0.066 0.000 0.635 73 A CB -0.623 18.339 19.000 -0.064 0.000 0.810 73 A HN 0.413 nan 8.150 nan 0.000 0.446 74 A N -1.560 121.183 122.820 -0.127 0.000 2.167 74 A HA 0.379 4.698 4.320 -0.002 0.000 0.214 74 A C 1.824 179.354 177.584 -0.090 0.000 1.151 74 A CA 1.245 53.224 52.037 -0.097 0.000 0.735 74 A CB -0.999 17.703 19.000 -0.497 0.000 0.802 74 A HN 1.916 nan 8.150 nan 0.000 0.467 75 G N -0.490 108.234 108.800 -0.127 0.000 2.198 75 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.257 75 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.257 75 G C -0.029 174.786 174.900 -0.141 0.000 1.042 75 G CA 0.142 45.185 45.100 -0.094 0.000 0.791 75 G HN 0.293 nan 8.290 nan 0.000 0.502 76 I N -0.097 120.319 120.570 -0.257 0.000 2.696 76 I HA 0.384 4.553 4.170 -0.002 0.000 0.284 76 I C 1.331 177.365 176.117 -0.139 0.000 1.129 76 I CA 1.025 62.156 61.300 -0.281 0.000 1.410 76 I CB 1.148 38.891 38.000 -0.428 0.000 1.399 76 I HN 0.157 nan 8.210 nan 0.000 0.579 77 T N 3.116 117.613 114.554 -0.095 0.000 3.123 77 T HA 0.424 4.772 4.350 -0.002 0.000 0.259 77 T C -0.100 174.598 174.700 -0.005 0.000 0.871 77 T CA 0.337 62.415 62.100 -0.038 0.000 0.857 77 T CB 0.377 69.227 68.868 -0.029 0.000 1.267 77 T HN 0.758 nan 8.240 nan 0.000 0.556 78 A N 1.544 124.352 122.820 -0.019 0.000 2.549 78 A HA 0.838 5.156 4.320 -0.002 0.000 0.297 78 A C -1.229 176.335 177.584 -0.034 0.000 1.061 78 A CA -0.665 51.376 52.037 0.007 0.000 0.690 78 A CB 1.387 20.396 19.000 0.014 0.000 1.287 78 A HN 0.223 nan 8.150 nan 0.000 0.402 79 M N 2.617 122.198 119.600 -0.032 0.000 2.535 79 M HA 0.478 4.956 4.480 -0.002 0.000 0.314 79 M C -2.544 173.707 176.300 -0.081 0.000 1.153 79 M CA -1.853 53.378 55.300 -0.116 0.000 0.924 79 M CB 1.784 34.251 32.600 -0.222 0.000 1.710 79 M HN 0.593 nan 8.290 nan 0.000 0.451 80 P HA 0.425 nan 4.420 nan 0.000 0.281 80 P C -0.975 176.167 177.300 -0.264 0.000 1.264 80 P CA -0.227 62.719 63.100 -0.256 0.000 0.824 80 P CB 1.142 32.657 31.700 -0.309 0.000 1.092 81 T N 0.992 115.303 114.554 -0.405 0.000 2.886 81 T HA 0.570 4.919 4.350 -0.002 0.000 0.292 81 T C -0.962 173.495 174.700 -0.403 0.000 1.012 81 T CA -0.044 61.916 62.100 -0.232 0.000 0.982 81 T CB 0.414 69.207 68.868 -0.126 0.000 1.018 81 T HN 0.129 nan 8.240 nan 0.000 0.451 82 F N 2.075 122.133 119.950 0.180 0.000 2.493 82 F HA 0.469 4.994 4.527 -0.002 0.000 0.329 82 F C 0.755 176.771 175.800 0.361 0.000 1.126 82 F CA -0.819 57.299 58.000 0.197 0.000 0.937 82 F CB 1.411 40.485 39.000 0.123 0.000 1.146 82 F HN 0.532 nan 8.300 nan 0.000 0.442 83 H N 1.331 120.612 119.070 0.351 0.000 2.573 83 H HA 0.747 5.301 4.556 -0.003 0.000 0.351 83 H C -1.156 174.215 175.328 0.073 0.000 1.163 83 H CA -1.241 54.925 56.048 0.197 0.000 1.205 83 H CB 2.632 32.624 29.762 0.384 0.000 1.605 83 H HN 0.297 nan 8.280 nan 0.000 0.525 84 V N 3.233 123.089 119.914 -0.096 0.000 2.487 84 V HA 0.190 4.309 4.120 -0.002 0.000 0.298 84 V C -1.200 174.688 176.094 -0.343 0.000 1.028 84 V CA -0.691 61.489 62.300 -0.201 0.000 0.860 84 V CB 0.998 32.541 31.823 -0.467 0.000 0.991 84 V HN 0.586 nan 8.190 nan 0.000 0.427 85 Y N 3.405 123.655 120.300 -0.082 0.000 2.393 85 Y HA 0.673 5.221 4.550 -0.003 0.000 0.341 85 Y C 0.293 176.138 175.900 -0.092 0.000 0.988 85 Y CA -0.802 57.258 58.100 -0.066 0.000 1.078 85 Y CB 2.031 40.456 38.460 -0.058 0.000 1.203 85 Y HN 0.446 nan 8.280 nan 0.000 0.453 86 K N 2.190 122.626 120.400 0.060 0.000 2.468 86 K HA 0.243 4.561 4.320 -0.002 0.000 0.252 86 K C -1.229 175.397 176.600 0.044 0.000 0.932 86 K CA -0.916 55.392 56.287 0.034 0.000 0.794 86 K CB 2.067 34.579 32.500 0.019 0.000 1.241 86 K HN 0.665 nan 8.250 nan 0.000 0.428 87 D N 1.397 121.811 120.400 0.023 0.000 2.751 87 D HA -0.198 4.440 4.640 -0.002 0.000 0.233 87 D C 0.733 177.046 176.300 0.021 0.000 1.149 87 D CA 1.807 55.814 54.000 0.012 0.000 0.682 87 D CB -1.005 39.816 40.800 0.035 0.000 1.068 87 D HN 1.134 nan 8.370 nan 0.000 0.429 88 G N -2.043 106.773 108.800 0.027 0.000 2.148 88 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.254 88 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.254 88 G C 0.239 175.234 174.900 0.159 0.000 0.981 88 G CA 0.409 45.535 45.100 0.044 0.000 0.670 88 G HN 0.637 nan 8.290 nan 0.000 0.528 89 V N -0.030 120.002 119.914 0.196 0.000 2.789 89 V HA 0.496 4.614 4.120 -0.002 0.000 0.311 89 V C 0.546 176.682 176.094 0.069 0.000 1.073 89 V CA -1.165 61.252 62.300 0.195 0.000 0.921 89 V CB 2.033 33.903 31.823 0.079 0.000 1.009 89 V HN 0.354 nan 8.190 nan 0.000 0.426 90 K N 2.301 122.633 120.400 -0.113 0.000 2.419 90 K HA 0.334 4.652 4.320 -0.002 0.000 0.282 90 K C 0.752 177.153 176.600 -0.331 0.000 1.056 90 K CA 0.587 56.510 56.287 -0.608 0.000 1.035 90 K CB 0.843 33.000 32.500 -0.571 0.000 0.921 90 K HN 0.890 nan 8.250 nan 0.000 0.472 91 A N 3.907 126.526 122.820 -0.336 0.000 2.229 91 A HA 0.130 4.448 4.320 -0.002 0.000 0.211 91 A C -0.129 177.341 177.584 -0.190 0.000 1.193 91 A CA 0.351 52.269 52.037 -0.198 0.000 0.879 91 A CB 0.339 19.249 19.000 -0.149 0.000 0.911 91 A HN 0.808 nan 8.150 nan 0.000 0.492 92 D N -1.218 119.013 120.400 -0.281 0.000 2.694 92 D HA 0.424 5.063 4.640 -0.002 0.000 0.260 92 D C -2.317 173.869 176.300 -0.191 0.000 1.250 92 D CA -0.125 53.768 54.000 -0.178 0.000 0.763 92 D CB 1.573 42.310 40.800 -0.104 0.000 1.311 92 D HN 0.196 nan 8.370 nan 0.000 0.420 93 D N -0.062 120.295 120.400 -0.073 0.000 2.643 93 D HA 0.659 5.297 4.640 -0.002 0.000 0.283 93 D C -1.489 174.880 176.300 0.114 0.000 1.242 93 D CA -0.700 53.322 54.000 0.035 0.000 0.863 93 D CB 1.264 42.050 40.800 -0.024 0.000 1.382 93 D HN 0.307 nan 8.370 nan 0.000 0.444 94 L N -0.190 121.161 121.223 0.214 0.000 2.614 94 L HA 0.594 4.932 4.340 -0.002 0.000 0.264 94 L C -2.049 174.977 176.870 0.261 0.000 0.940 94 L CA -0.517 54.449 54.840 0.211 0.000 0.903 94 L CB 1.952 44.141 42.059 0.216 0.000 1.306 94 L HN 0.460 nan 8.230 nan 0.000 0.410 95 V N 4.677 124.693 119.914 0.170 0.000 2.398 95 V HA 1.026 5.144 4.120 -0.002 0.000 0.286 95 V C 0.650 176.824 176.094 0.133 0.000 1.026 95 V CA 0.296 62.675 62.300 0.132 0.000 0.868 95 V CB 0.678 32.547 31.823 0.076 0.000 0.982 95 V HN 1.250 nan 8.190 nan 0.000 0.443 96 G N 3.677 112.561 108.800 0.141 0.000 2.392 96 G HA2 0.389 4.348 3.960 -0.002 0.000 0.677 96 G HA3 0.389 4.348 3.960 -0.002 0.000 0.677 96 G C -0.233 174.782 174.900 0.191 0.000 1.334 96 G CA -0.202 44.975 45.100 0.129 0.000 0.961 96 G HN 1.370 nan 8.290 nan 0.000 0.616 97 A N -0.035 122.868 122.820 0.138 0.000 2.833 97 A HA 0.694 5.013 4.320 -0.002 0.000 0.293 97 A C 1.120 178.766 177.584 0.103 0.000 1.338 97 A CA 1.187 53.313 52.037 0.148 0.000 0.959 97 A CB -0.341 18.721 19.000 0.104 0.000 1.094 97 A HN 2.128 nan 8.150 nan 0.000 0.569 98 S N -0.161 115.592 115.700 0.090 0.000 2.455 98 S HA 0.108 4.577 4.470 -0.002 0.000 0.278 98 S C 1.062 175.680 174.600 0.030 0.000 1.216 98 S CA -0.288 57.944 58.200 0.053 0.000 1.055 98 S CB 0.378 63.606 63.200 0.047 0.000 0.939 98 S HN 0.633 nan 8.310 nan 0.000 0.494 99 Q N 3.046 122.863 119.800 0.029 0.000 2.079 99 Q HA -0.122 4.216 4.340 -0.002 0.000 0.200 99 Q C 1.312 177.316 176.000 0.007 0.000 0.974 99 Q CA 1.380 57.194 55.803 0.018 0.000 0.840 99 Q CB -0.103 28.652 28.738 0.029 0.000 0.898 99 Q HN 0.772 nan 8.270 nan 0.000 0.430 100 D N 0.522 120.930 120.400 0.014 0.000 2.117 100 D HA -0.137 4.501 4.640 -0.002 0.000 0.198 100 D C 1.746 178.049 176.300 0.005 0.000 0.982 100 D CA 0.933 54.941 54.000 0.013 0.000 0.828 100 D CB 0.296 41.106 40.800 0.016 0.000 0.967 100 D HN 0.069 nan 8.370 nan 0.000 0.464 101 K N 0.576 120.978 120.400 0.004 0.000 2.057 101 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 101 K C 2.185 178.767 176.600 -0.030 0.000 1.049 101 K CA 0.298 56.586 56.287 0.001 0.000 0.931 101 K CB -0.545 31.966 32.500 0.019 0.000 0.714 101 K HN 0.188 nan 8.250 nan 0.000 0.440 102 L N 1.987 123.163 121.223 -0.077 0.000 2.046 102 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 102 L C 2.008 178.830 176.870 -0.081 0.000 1.077 102 L CA 1.846 56.581 54.840 -0.175 0.000 0.747 102 L CB -0.351 41.530 42.059 -0.297 0.000 0.896 102 L HN -0.016 nan 8.230 nan 0.000 0.432 103 K N -0.472 119.913 120.400 -0.025 0.000 2.026 103 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 103 K C 2.131 178.740 176.600 0.015 0.000 1.048 103 K CA 1.481 57.780 56.287 0.021 0.000 0.929 103 K CB -0.477 32.048 32.500 0.041 0.000 0.713 103 K HN 0.482 nan 8.250 nan 0.000 0.439 104 A N 1.093 123.916 122.820 0.006 0.000 1.902 104 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 104 A C 2.096 179.675 177.584 -0.008 0.000 1.181 104 A CA 1.243 53.282 52.037 0.003 0.000 0.623 104 A CB -0.588 18.414 19.000 0.003 0.000 0.818 104 A HN 0.252 nan 8.150 nan 0.000 0.443 105 L N 0.022 121.244 121.223 -0.001 0.000 1.989 105 L HA -0.150 4.189 4.340 -0.002 0.000 0.211 105 L C 2.416 179.309 176.870 0.038 0.000 1.071 105 L CA 2.191 57.057 54.840 0.045 0.000 0.749 105 L CB -0.533 41.544 42.059 0.030 0.000 0.890 105 L HN 0.168 nan 8.230 nan 0.000 0.431 106 V N -0.057 119.816 119.914 -0.068 0.000 2.407 106 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 106 V C 2.747 178.671 176.094 -0.283 0.000 1.055 106 V CA 1.531 63.699 62.300 -0.221 0.000 1.049 106 V CB -1.397 30.230 31.823 -0.327 0.000 0.662 106 V HN 0.616 nan 8.190 nan 0.000 0.455 107 A N 0.066 122.798 122.820 -0.147 0.000 1.873 107 A HA -0.256 4.063 4.320 -0.002 0.000 0.215 107 A C 2.351 179.905 177.584 -0.049 0.000 1.186 107 A CA 2.127 54.149 52.037 -0.026 0.000 0.616 107 A CB -0.531 18.511 19.000 0.069 0.000 0.823 107 A HN 0.513 nan 8.150 nan 0.000 0.442 108 K N -1.123 119.221 120.400 -0.093 0.000 2.074 108 K HA -0.243 4.076 4.320 -0.002 0.000 0.209 108 K C 1.689 178.105 176.600 -0.307 0.000 1.048 108 K CA 1.864 58.028 56.287 -0.206 0.000 0.926 108 K CB -0.312 32.014 32.500 -0.291 0.000 0.713 108 K HN 0.682 nan 8.250 nan 0.000 0.444 109 H N -1.118 117.910 119.070 -0.069 0.000 2.563 109 H HA 0.136 4.690 4.556 -0.003 0.000 0.264 109 H C 1.735 177.025 175.328 -0.064 0.000 0.957 109 H CA 0.724 56.732 56.048 -0.067 0.000 1.173 109 H CB 0.508 30.219 29.762 -0.084 0.000 1.420 109 H HN 0.354 nan 8.280 nan 0.000 0.551 110 A N 1.120 123.937 122.820 -0.006 0.000 1.930 110 A HA 0.050 4.368 4.320 -0.002 0.000 0.215 110 A C 2.621 180.246 177.584 0.069 0.000 1.176 110 A CA 1.152 53.203 52.037 0.023 0.000 0.632 110 A CB -0.466 18.544 19.000 0.017 0.000 0.819 110 A HN 0.359 nan 8.150 nan 0.000 0.445 111 A N -0.902 121.944 122.820 0.044 0.000 1.858 111 A HA 0.421 4.740 4.320 -0.002 0.000 0.216 111 A C 1.226 178.824 177.584 0.022 0.000 1.190 111 A CA 2.259 54.317 52.037 0.035 0.000 0.617 111 A CB -0.600 18.406 19.000 0.009 0.000 0.827 111 A HN 2.054 nan 8.150 nan 0.000 0.443 112 A N 0.000 122.823 122.820 0.006 0.000 2.254 112 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 112 A CA 0.000 52.046 52.037 0.015 0.000 0.836 112 A CB 0.000 19.006 19.000 0.010 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486