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 2qte_1_D DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKDNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.124 176.117 0.011 0.000 1.063 3 I CA 0.000 61.301 61.300 0.001 0.000 1.566 3 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 4 K N 2.720 123.129 120.400 0.014 0.000 2.412 4 K HA 0.153 4.475 4.320 0.002 0.000 0.284 4 K C -0.274 176.341 176.600 0.024 0.000 1.046 4 K CA 0.081 56.385 56.287 0.029 0.000 0.999 4 K CB 0.670 33.192 32.500 0.037 0.000 0.941 4 K HN 0.680 nan 8.250 nan 0.000 0.474 5 E N 3.887 124.113 120.200 0.043 0.000 2.290 5 E HA 0.086 4.438 4.350 0.002 0.000 0.277 5 E C -0.298 176.321 176.600 0.032 0.000 1.035 5 E CA -0.236 56.192 56.400 0.047 0.000 0.873 5 E CB 0.420 30.160 29.700 0.067 0.000 1.029 5 E HN 0.413 nan 8.360 nan 0.000 0.419 6 L N 4.925 126.156 121.223 0.013 0.000 2.483 6 L HA 0.099 4.440 4.340 0.002 0.000 0.276 6 L C 0.354 177.225 176.870 0.001 0.000 1.213 6 L CA -0.052 54.757 54.840 -0.051 0.000 0.843 6 L CB 0.186 42.273 42.059 0.047 0.000 1.107 6 L HN 0.698 nan 8.230 nan 0.000 0.487 7 H N 0.785 119.926 119.070 0.117 0.000 2.707 7 H HA 0.264 4.821 4.556 0.002 0.000 0.359 7 H C -0.498 174.875 175.328 0.075 0.000 1.113 7 H CA -1.000 55.100 56.048 0.087 0.000 1.422 7 H CB 0.746 30.561 29.762 0.088 0.000 1.443 7 H HN 0.227 nan 8.280 nan 0.000 0.591 8 V N 3.338 123.352 119.914 0.168 0.000 2.347 8 V HA 0.208 4.329 4.120 0.002 0.000 0.280 8 V C -0.048 176.084 176.094 0.063 0.000 1.021 8 V CA -0.703 61.654 62.300 0.097 0.000 0.847 8 V CB 0.842 32.707 31.823 0.070 0.000 0.990 8 V HN 0.707 nan 8.190 nan 0.000 0.444 9 K N 2.749 123.167 120.400 0.031 0.000 2.323 9 K HA 0.632 4.953 4.320 0.002 0.000 0.259 9 K C -0.457 176.092 176.600 -0.086 0.000 0.947 9 K CA -0.386 55.885 56.287 -0.028 0.000 0.819 9 K CB 1.915 34.390 32.500 -0.043 0.000 1.109 9 K HN 0.662 nan 8.250 nan 0.000 0.429 10 T N 2.245 116.738 114.554 -0.101 0.000 2.771 10 T HA 0.467 4.819 4.350 0.002 0.000 0.281 10 T C -0.458 174.115 174.700 -0.211 0.000 0.982 10 T CA -0.794 61.219 62.100 -0.145 0.000 0.978 10 T CB 0.938 69.758 68.868 -0.079 0.000 0.930 10 T HN 0.379 nan 8.240 nan 0.000 0.447 11 V N 0.471 120.161 119.914 -0.372 0.000 3.040 11 V HA 0.811 4.933 4.120 0.002 0.000 0.312 11 V C -1.000 174.881 176.094 -0.355 0.000 1.115 11 V CA -1.273 60.780 62.300 -0.413 0.000 0.998 11 V CB 2.161 33.647 31.823 -0.563 0.000 1.042 11 V HN 0.442 nan 8.190 nan 0.000 0.433 12 K N 1.290 121.605 120.400 -0.142 0.000 2.118 12 K HA 0.581 4.903 4.320 0.002 0.000 0.254 12 K C -0.207 176.493 176.600 0.167 0.000 0.961 12 K CA -0.747 55.568 56.287 0.046 0.000 0.876 12 K CB 1.484 33.998 32.500 0.024 0.000 1.077 12 K HN 0.749 nan 8.250 nan 0.000 0.440 13 R N -0.252 120.422 120.500 0.290 0.000 2.585 13 R HA 0.108 4.450 4.340 0.002 0.000 0.275 13 R C 1.113 177.481 176.300 0.113 0.000 1.018 13 R CA 1.602 57.850 56.100 0.246 0.000 1.072 13 R CB -0.146 30.222 30.300 0.112 0.000 0.953 13 R HN 0.930 nan 8.270 nan 0.000 0.419 14 G N 1.380 110.234 108.800 0.091 0.000 2.212 14 G HA2 -0.380 3.582 3.960 0.002 0.000 0.266 14 G HA3 -0.380 3.582 3.960 0.002 0.000 0.266 14 G C 0.214 175.117 174.900 0.006 0.000 0.978 14 G CA 0.481 45.601 45.100 0.033 0.000 0.632 14 G HN 0.654 nan 8.290 nan 0.000 0.537 15 E N 0.721 120.923 120.200 0.002 0.000 2.408 15 E HA 0.302 4.654 4.350 0.002 0.000 0.259 15 E C 0.092 176.648 176.600 -0.073 0.000 1.110 15 E CA -0.562 55.813 56.400 -0.041 0.000 0.929 15 E CB 0.224 29.886 29.700 -0.064 0.000 0.971 15 E HN 0.336 nan 8.360 nan 0.000 0.438 16 N N 1.336 119.985 118.700 -0.085 0.000 2.487 16 N HA 0.376 5.117 4.740 0.002 0.000 0.292 16 N C -1.130 174.297 175.510 -0.138 0.000 1.108 16 N CA -0.432 52.551 53.050 -0.112 0.000 0.956 16 N CB 1.889 40.320 38.487 -0.093 0.000 1.176 16 N HN 0.217 nan 8.380 nan 0.000 0.484 17 V N 0.343 120.149 119.914 -0.180 0.000 2.971 17 V HA 0.555 4.677 4.120 0.002 0.000 0.309 17 V C -1.042 174.927 176.094 -0.209 0.000 1.130 17 V CA -0.370 61.813 62.300 -0.194 0.000 0.964 17 V CB 2.462 34.145 31.823 -0.235 0.000 1.029 17 V HN 0.738 nan 8.190 nan 0.000 0.427 18 T N 6.719 121.169 114.554 -0.173 0.000 2.848 18 T HA 0.613 4.965 4.350 0.002 0.000 0.285 18 T C -0.640 173.973 174.700 -0.145 0.000 0.995 18 T CA -0.355 61.646 62.100 -0.165 0.000 0.970 18 T CB 1.368 70.173 68.868 -0.105 0.000 0.976 18 T HN 0.577 nan 8.240 nan 0.000 0.441 19 M N 2.649 122.135 119.600 -0.189 0.000 2.294 19 M HA 0.419 4.900 4.480 0.002 0.000 0.335 19 M C -0.117 176.268 176.300 0.141 0.000 1.079 19 M CA -0.703 54.551 55.300 -0.077 0.000 0.982 19 M CB 1.950 34.364 32.600 -0.311 0.000 1.651 19 M HN 0.491 nan 8.290 nan 0.000 0.437 20 E N 1.253 121.651 120.200 0.331 0.000 2.242 20 E HA 0.506 4.857 4.350 0.002 0.000 0.275 20 E C -1.319 175.606 176.600 0.541 0.000 1.002 20 E CA -0.679 55.934 56.400 0.354 0.000 0.841 20 E CB 2.548 32.352 29.700 0.174 0.000 1.109 20 E HN 0.640 nan 8.360 nan 0.000 0.394 21 c N 2.277 121.144 118.600 0.445 0.000 2.599 21 c HA 0.333 4.904 4.570 0.002 0.000 0.354 21 c C -0.174 174.066 174.090 0.251 0.000 1.092 21 c CA -0.443 56.067 56.329 0.301 0.000 1.280 21 c CB 0.653 43.269 42.510 0.176 0.000 1.829 21 c HN 0.737 nan 8.230 nan 0.000 0.454 22 S N 4.578 120.378 115.700 0.167 0.000 2.545 22 S HA 0.380 4.851 4.470 0.002 0.000 0.275 22 S C 0.948 175.601 174.600 0.088 0.000 1.299 22 S CA -0.437 57.838 58.200 0.125 0.000 1.048 22 S CB 0.891 64.145 63.200 0.090 0.000 0.938 22 S HN 0.818 nan 8.310 nan 0.000 0.496 23 M N 4.248 123.898 119.600 0.084 0.000 2.319 23 M HA 0.019 4.501 4.480 0.002 0.000 0.265 23 M C 2.120 178.417 176.300 -0.004 0.000 1.068 23 M CA 1.162 56.480 55.300 0.030 0.000 1.118 23 M CB -0.943 31.689 32.600 0.053 0.000 1.395 23 M HN 0.822 nan 8.290 nan 0.000 0.435 24 S N -1.234 114.475 115.700 0.016 0.000 2.547 24 S HA -0.037 4.435 4.470 0.002 0.000 0.235 24 S C 1.419 176.016 174.600 -0.005 0.000 0.980 24 S CA 0.636 58.839 58.200 0.004 0.000 0.941 24 S CB -0.397 62.813 63.200 0.016 0.000 0.763 24 S HN 0.347 nan 8.310 nan 0.000 0.532 25 K N 1.296 121.692 120.400 -0.006 0.000 2.498 25 K HA 0.365 4.687 4.320 0.002 0.000 0.207 25 K C -0.744 175.827 176.600 -0.049 0.000 1.033 25 K CA -0.006 56.271 56.287 -0.017 0.000 1.138 25 K CB 0.975 33.477 32.500 0.003 0.000 0.860 25 K HN 0.282 nan 8.250 nan 0.000 0.490 26 V N 0.293 120.166 119.914 -0.069 0.000 2.540 26 V HA 0.196 4.317 4.120 0.002 0.000 0.302 26 V C 0.835 176.861 176.094 -0.113 0.000 1.035 26 V CA -0.485 61.746 62.300 -0.115 0.000 0.873 26 V CB 1.911 33.631 31.823 -0.171 0.000 0.992 26 V HN 0.089 nan 8.190 nan 0.000 0.428 27 T N 1.850 116.333 114.554 -0.118 0.000 3.044 27 T HA 0.093 4.444 4.350 0.002 0.000 0.237 27 T C 0.730 175.358 174.700 -0.120 0.000 1.001 27 T CA 0.522 62.561 62.100 -0.102 0.000 1.160 27 T CB -0.001 68.817 68.868 -0.083 0.000 0.889 27 T HN 0.521 nan 8.240 nan 0.000 0.442 28 N N 1.447 120.064 118.700 -0.138 0.000 2.564 28 N HA 0.250 4.991 4.740 0.002 0.000 0.248 28 N C 0.505 175.876 175.510 -0.231 0.000 0.986 28 N CA -0.183 52.775 53.050 -0.154 0.000 0.921 28 N CB 1.013 39.434 38.487 -0.111 0.000 1.136 28 N HN 0.091 nan 8.380 nan 0.000 0.509 29 K N 1.120 121.311 120.400 -0.349 0.000 2.160 29 K HA -0.141 4.180 4.320 0.002 0.000 0.206 29 K C 0.317 176.605 176.600 -0.520 0.000 1.047 29 K CA 1.241 57.137 56.287 -0.651 0.000 0.930 29 K CB 0.270 32.116 32.500 -1.090 0.000 0.720 29 K HN 0.497 nan 8.250 nan 0.000 0.450 30 D N 0.691 120.950 120.400 -0.234 0.000 2.263 30 D HA -0.099 4.542 4.640 0.002 0.000 0.208 30 D C 0.739 177.045 176.300 0.010 0.000 0.971 30 D CA 0.956 54.955 54.000 -0.003 0.000 0.867 30 D CB -0.096 40.710 40.800 0.010 0.000 0.929 30 D HN 0.153 nan 8.370 nan 0.000 0.492 31 N N 0.067 118.725 118.700 -0.070 0.000 2.273 31 N HA 0.113 4.854 4.740 0.002 0.000 0.231 31 N C -0.249 175.228 175.510 -0.056 0.000 1.134 31 N CA -0.206 52.818 53.050 -0.044 0.000 0.856 31 N CB 0.646 39.095 38.487 -0.063 0.000 1.068 31 N HN 0.145 nan 8.380 nan 0.000 0.510 32 L N 0.582 121.742 121.223 -0.106 0.000 2.331 32 L HA 0.849 5.190 4.340 0.002 0.000 0.275 32 L C -0.769 176.087 176.870 -0.024 0.000 1.022 32 L CA -0.681 54.038 54.840 -0.202 0.000 0.812 32 L CB 1.484 43.215 42.059 -0.547 0.000 1.257 32 L HN 0.058 nan 8.230 nan 0.000 0.435 33 A N 3.036 125.943 122.820 0.145 0.000 2.594 33 A HA 0.516 4.837 4.320 0.002 0.000 0.296 33 A C -2.189 175.716 177.584 0.535 0.000 1.056 33 A CA -0.643 51.683 52.037 0.482 0.000 0.693 33 A CB 0.162 19.481 19.000 0.532 0.000 1.278 33 A HN 0.677 nan 8.150 nan 0.000 0.408 34 W N 0.437 122.048 121.300 0.518 0.000 2.381 34 W HA 0.662 5.323 4.660 0.002 0.000 0.329 34 W C -0.590 176.114 176.519 0.309 0.000 1.157 34 W CA 0.473 58.102 57.345 0.474 0.000 1.240 34 W CB 0.986 30.663 29.460 0.362 0.000 1.199 34 W HN 0.619 nan 8.180 nan 0.000 0.579 35 Y N 1.375 122.062 120.300 0.645 0.000 2.509 35 Y HA 0.525 5.076 4.550 0.002 0.000 0.341 35 Y C 0.064 176.007 175.900 0.071 0.000 1.038 35 Y CA -1.633 56.705 58.100 0.397 0.000 1.089 35 Y CB 1.832 40.586 38.460 0.489 0.000 1.241 35 Y HN 0.235 nan 8.280 nan 0.000 0.468 36 R N 2.340 122.763 120.500 -0.127 0.000 2.513 36 R HA 0.346 4.687 4.340 0.002 0.000 0.301 36 R C -1.438 174.574 176.300 -0.480 0.000 0.968 36 R CA -0.635 55.053 56.100 -0.687 0.000 0.872 36 R CB 1.373 30.965 30.300 -1.179 0.000 1.177 36 R HN 0.801 nan 8.270 nan 0.000 0.444 37 Q N 2.912 122.369 119.800 -0.571 0.000 2.357 37 Q HA 0.286 4.627 4.340 0.002 0.000 0.266 37 Q C -1.124 174.695 176.000 -0.300 0.000 1.021 37 Q CA -0.387 55.237 55.803 -0.298 0.000 0.784 37 Q CB 1.847 30.517 28.738 -0.113 0.000 1.243 37 Q HN 0.639 nan 8.270 nan 0.000 0.465 38 S N 2.636 118.218 115.700 -0.196 0.000 2.617 38 S HA 0.294 4.765 4.470 0.002 0.000 0.269 38 S C -0.349 174.249 174.600 -0.003 0.000 1.292 38 S CA -0.518 57.626 58.200 -0.093 0.000 1.010 38 S CB 0.399 63.566 63.200 -0.055 0.000 0.944 38 S HN 0.564 nan 8.310 nan 0.000 0.536 39 F N 1.733 121.650 119.950 -0.056 0.000 2.529 39 F HA 0.419 4.948 4.527 0.002 0.000 0.365 39 F C 1.418 177.208 175.800 -0.016 0.000 1.102 39 F CA 1.212 59.197 58.000 -0.026 0.000 1.271 39 F CB 0.078 39.073 39.000 -0.008 0.000 1.120 39 F HN 0.788 nan 8.300 nan 0.000 0.579 40 G N 3.140 111.661 108.800 -0.464 0.000 2.168 40 G HA2 -0.244 3.718 3.960 0.002 0.000 0.263 40 G HA3 -0.244 3.718 3.960 0.002 0.000 0.263 40 G C -0.013 174.829 174.900 -0.098 0.000 0.977 40 G CA 0.174 45.128 45.100 -0.243 0.000 0.659 40 G HN 0.549 nan 8.290 nan 0.000 0.533 41 K N -0.375 119.972 120.400 -0.089 0.000 2.295 41 K HA 0.712 5.033 4.320 0.002 0.000 0.239 41 K C 0.211 176.786 176.600 -0.041 0.000 0.991 41 K CA -1.010 55.252 56.287 -0.042 0.000 0.845 41 K CB 2.038 34.525 32.500 -0.022 0.000 1.197 41 K HN 0.217 nan 8.250 nan 0.000 0.441 42 V N 3.001 122.910 119.914 -0.008 0.000 2.843 42 V HA 0.100 4.222 4.120 0.002 0.000 0.305 42 V C -2.029 174.090 176.094 0.043 0.000 1.065 42 V CA -1.380 60.931 62.300 0.019 0.000 1.116 42 V CB 0.814 32.658 31.823 0.035 0.000 0.968 42 V HN 0.558 nan 8.190 nan 0.000 0.487 43 P HA 0.293 nan 4.420 nan 0.000 0.271 43 P C -1.412 176.014 177.300 0.210 0.000 1.233 43 P CA -0.161 63.032 63.100 0.155 0.000 0.789 43 P CB 0.412 32.280 31.700 0.280 0.000 0.951 44 Q N 0.236 120.169 119.800 0.221 0.000 2.305 44 Q HA 0.312 4.654 4.340 0.002 0.000 0.271 44 Q C -1.429 174.694 176.000 0.204 0.000 1.046 44 Q CA -0.863 55.074 55.803 0.222 0.000 0.798 44 Q CB 0.930 29.714 28.738 0.077 0.000 1.286 44 Q HN 0.348 nan 8.270 nan 0.000 0.435 45 Y N 3.756 124.068 120.300 0.020 0.000 2.895 45 Y HA -0.065 4.486 4.550 0.002 0.000 0.334 45 Y C -0.520 175.305 175.900 -0.126 0.000 1.261 45 Y CA 1.115 58.917 58.100 -0.496 0.000 1.560 45 Y CB 0.326 38.635 38.460 -0.252 0.000 1.253 45 Y HN 0.828 nan 8.280 nan 0.000 0.582 46 F N 5.289 124.593 119.950 -1.076 0.000 2.496 46 F HA 0.414 4.943 4.527 0.003 0.000 0.274 46 F C -0.685 174.662 175.800 -0.754 0.000 0.924 46 F CA 0.743 58.299 58.000 -0.739 0.000 1.147 46 F CB 0.378 39.143 39.000 -0.392 0.000 0.969 46 F HN 0.362 nan 8.300 nan 0.000 0.749 47 V N 2.116 121.599 119.914 -0.719 0.000 3.023 47 V HA 0.473 4.595 4.120 0.002 0.000 0.294 47 V C -1.651 174.412 176.094 -0.052 0.000 1.324 47 V CA -0.676 61.263 62.300 -0.603 0.000 0.979 47 V CB 2.071 33.262 31.823 -1.054 0.000 1.093 47 V HN 0.378 nan 8.190 nan 0.000 0.434 48 R N 4.384 124.976 120.500 0.153 0.000 2.832 48 R HA 0.622 4.964 4.340 0.002 0.000 0.271 48 R C -0.962 175.674 176.300 0.559 0.000 0.996 48 R CA -0.737 55.635 56.100 0.454 0.000 0.977 48 R CB 1.429 32.003 30.300 0.455 0.000 1.168 48 R HN 0.767 nan 8.270 nan 0.000 0.482 49 Y N 1.538 122.089 120.300 0.419 0.000 2.702 49 Y HA 0.033 4.584 4.550 0.002 0.000 0.336 49 Y C -1.110 174.995 175.900 0.341 0.000 1.235 49 Y CA 0.772 59.074 58.100 0.337 0.000 1.492 49 Y CB 0.401 38.812 38.460 -0.082 0.000 1.308 49 Y HN 0.643 nan 8.280 nan 0.000 0.589 50 Y N 4.388 124.512 120.300 -0.293 0.000 2.287 50 Y HA 0.292 4.844 4.550 0.002 0.000 0.325 50 Y C -0.756 174.963 175.900 -0.301 0.000 1.139 50 Y CA -0.852 57.155 58.100 -0.154 0.000 1.167 50 Y CB 0.759 39.189 38.460 -0.050 0.000 1.158 50 Y HN 0.594 nan 8.280 nan 0.000 0.434 51 S N 4.336 119.772 115.700 -0.441 0.000 2.515 51 S HA 0.478 4.949 4.470 0.002 0.000 0.285 51 S C -0.408 173.986 174.600 -0.342 0.000 1.265 51 S CA 0.770 58.793 58.200 -0.294 0.000 1.079 51 S CB -0.017 63.114 63.200 -0.116 0.000 0.877 51 S HN 0.781 nan 8.310 nan 0.000 0.493 52 S N 2.291 117.892 115.700 -0.165 0.000 2.688 52 S HA 0.267 4.739 4.470 0.002 0.000 0.266 52 S C 0.360 174.944 174.600 -0.027 0.000 1.061 52 S CA -1.083 57.077 58.200 -0.066 0.000 0.844 52 S CB 0.273 63.517 63.200 0.074 0.000 1.103 52 S HN 0.494 nan 8.310 nan 0.000 0.471 53 N N 1.289 119.986 118.700 -0.005 0.000 2.060 53 N HA -0.205 4.537 4.740 0.002 0.000 0.195 53 N C 1.967 177.478 175.510 0.001 0.000 1.028 53 N CA 1.929 54.980 53.050 0.002 0.000 0.861 53 N CB -0.268 38.221 38.487 0.003 0.000 1.029 53 N HN 0.763 nan 8.380 nan 0.000 0.428 54 S N -0.841 114.835 115.700 -0.041 0.000 2.414 54 S HA 0.135 4.606 4.470 0.002 0.000 0.227 54 S C 1.707 176.326 174.600 0.032 0.000 1.022 54 S CA 0.800 58.953 58.200 -0.079 0.000 0.958 54 S CB 0.142 63.111 63.200 -0.385 0.000 0.797 54 S HN 0.514 nan 8.310 nan 0.000 0.493 55 G N 0.424 109.211 108.800 -0.021 0.000 2.157 55 G HA2 -0.192 3.770 3.960 0.002 0.000 0.239 55 G HA3 -0.192 3.770 3.960 0.002 0.000 0.239 55 G C -0.075 174.849 174.900 0.039 0.000 0.982 55 G CA 0.326 45.392 45.100 -0.057 0.000 0.650 55 G HN 1.269 nan 8.290 nan 0.000 0.527 56 Y N -2.682 117.620 120.300 0.003 0.000 2.641 56 Y HA 0.786 5.338 4.550 0.003 0.000 0.333 56 Y C -0.754 175.102 175.900 -0.073 0.000 1.174 56 Y CA -1.330 56.774 58.100 0.008 0.000 1.057 56 Y CB 1.132 39.551 38.460 -0.069 0.000 1.322 56 Y HN 0.179 nan 8.280 nan 0.000 0.457 57 K N 2.947 123.309 120.400 -0.063 0.000 2.652 57 K HA 0.443 4.764 4.320 0.002 0.000 0.249 57 K C -1.881 174.610 176.600 -0.182 0.000 0.986 57 K CA -0.511 55.627 56.287 -0.247 0.000 0.867 57 K CB 0.983 33.143 32.500 -0.568 0.000 1.201 57 K HN 0.631 nan 8.250 nan 0.000 0.450 58 F N 2.137 122.041 119.950 -0.076 0.000 2.545 58 F HA 0.145 4.673 4.527 0.002 0.000 0.348 58 F C 1.294 177.019 175.800 -0.125 0.000 1.163 58 F CA 0.372 58.274 58.000 -0.164 0.000 1.331 58 F CB 0.543 39.494 39.000 -0.081 0.000 1.138 58 F HN 0.587 nan 8.300 nan 0.000 0.602 59 A N 2.313 125.121 122.820 -0.021 0.000 2.565 59 A HA 0.002 4.324 4.320 0.002 0.000 0.237 59 A C 0.384 178.066 177.584 0.163 0.000 1.053 59 A CA -0.385 51.701 52.037 0.081 0.000 0.755 59 A CB -0.414 18.581 19.000 -0.009 0.000 0.980 59 A HN 0.804 nan 8.150 nan 0.000 0.506 60 E N 1.676 121.967 120.200 0.151 0.000 2.529 60 E HA 0.263 4.614 4.350 0.002 0.000 0.259 60 E C 1.370 178.039 176.600 0.115 0.000 0.966 60 E CA 1.145 57.609 56.400 0.107 0.000 0.937 60 E CB -0.080 29.673 29.700 0.088 0.000 0.923 60 E HN 1.641 nan 8.360 nan 0.000 0.468 61 G N 3.923 112.772 108.800 0.081 0.000 2.284 61 G HA2 -0.346 3.616 3.960 0.002 0.000 0.247 61 G HA3 -0.346 3.616 3.960 0.002 0.000 0.247 61 G C 0.097 175.054 174.900 0.094 0.000 1.012 61 G CA 0.063 45.205 45.100 0.070 0.000 0.618 61 G HN 0.625 nan 8.290 nan 0.000 0.521 62 F N 3.187 123.123 119.950 -0.024 0.000 2.571 62 F HA 0.439 4.967 4.527 0.003 0.000 0.390 62 F C 0.832 176.557 175.800 -0.127 0.000 1.043 62 F CA 0.005 57.960 58.000 -0.075 0.000 1.164 62 F CB 0.397 39.327 39.000 -0.117 0.000 1.049 62 F HN 0.004 nan 8.300 nan 0.000 0.552 63 K N 5.376 125.374 120.400 -0.671 0.000 2.602 63 K HA 0.177 4.498 4.320 0.002 0.000 0.201 63 K C -1.181 175.004 176.600 -0.693 0.000 1.070 63 K CA -0.333 55.632 56.287 -0.538 0.000 1.026 63 K CB 0.453 32.804 32.500 -0.247 0.000 1.534 63 K HN 0.524 nan 8.250 nan 0.000 0.560 64 D N 0.074 119.893 120.400 -0.968 0.000 2.354 64 D HA 0.096 4.738 4.640 0.002 0.000 0.230 64 D C 0.035 176.094 176.300 -0.401 0.000 1.361 64 D CA -0.208 53.410 54.000 -0.637 0.000 0.992 64 D CB 1.354 41.755 40.800 -0.664 0.000 1.409 64 D HN 0.008 nan 8.370 nan 0.000 0.573 65 S N 2.009 117.576 115.700 -0.221 0.000 2.603 65 S HA 0.020 4.491 4.470 0.002 0.000 0.220 65 S C 1.741 176.316 174.600 -0.043 0.000 0.967 65 S CA 0.104 58.223 58.200 -0.135 0.000 0.920 65 S CB 0.156 63.293 63.200 -0.105 0.000 0.773 65 S HN 0.437 nan 8.310 nan 0.000 0.529 66 R N 0.131 120.635 120.500 0.006 0.000 2.148 66 R HA 0.040 4.381 4.340 0.002 0.000 0.227 66 R C -0.196 176.085 176.300 -0.031 0.000 1.103 66 R CA 0.657 56.755 56.100 -0.003 0.000 0.983 66 R CB -0.148 30.144 30.300 -0.013 0.000 0.874 66 R HN 0.282 nan 8.270 nan 0.000 0.451 67 F N 0.679 120.604 119.950 -0.041 0.000 2.389 67 F HA 0.170 4.698 4.527 0.002 0.000 0.337 67 F C 0.914 176.741 175.800 0.045 0.000 1.112 67 F CA -0.164 57.847 58.000 0.018 0.000 1.192 67 F CB 1.316 40.367 39.000 0.084 0.000 1.185 67 F HN -0.056 nan 8.300 nan 0.000 0.552 68 S N 2.521 118.387 115.700 0.276 0.000 2.688 68 S HA 0.814 5.286 4.470 0.002 0.000 0.275 68 S C -1.068 173.502 174.600 -0.049 0.000 1.175 68 S CA -1.128 57.239 58.200 0.278 0.000 0.818 68 S CB 1.958 65.258 63.200 0.166 0.000 1.157 68 S HN 0.503 nan 8.310 nan 0.000 0.482 69 M N 0.892 120.180 119.600 -0.519 0.000 2.619 69 M HA 0.485 4.967 4.480 0.002 0.000 0.297 69 M C -1.237 174.809 176.300 -0.423 0.000 1.229 69 M CA -0.459 54.392 55.300 -0.747 0.000 0.860 69 M CB 2.796 34.536 32.600 -1.433 0.000 1.741 69 M HN 0.756 nan 8.290 nan 0.000 0.462 70 T N 2.038 116.445 114.554 -0.245 0.000 2.821 70 T HA 0.479 4.831 4.350 0.002 0.000 0.307 70 T C -1.009 173.692 174.700 0.001 0.000 1.034 70 T CA -0.534 61.525 62.100 -0.067 0.000 0.953 70 T CB 0.708 69.559 68.868 -0.027 0.000 0.968 70 T HN 0.509 nan 8.240 nan 0.000 0.462 71 V N 4.571 124.538 119.914 0.089 0.000 2.531 71 V HA 0.889 5.011 4.120 0.002 0.000 0.301 71 V C -1.060 175.168 176.094 0.223 0.000 1.034 71 V CA -0.610 61.824 62.300 0.224 0.000 0.865 71 V CB 1.383 33.436 31.823 0.383 0.000 0.995 71 V HN 0.942 nan 8.190 nan 0.000 0.424 72 N N 3.058 121.893 118.700 0.224 0.000 3.587 72 N HA 0.468 5.210 4.740 0.002 0.000 0.339 72 N C 0.198 175.813 175.510 0.175 0.000 1.636 72 N CA -0.210 52.947 53.050 0.178 0.000 0.788 72 N CB 0.311 38.871 38.487 0.122 0.000 2.205 72 N HN 0.290 nan 8.380 nan 0.000 0.600 73 D N -1.033 119.441 120.400 0.122 0.000 2.178 73 D HA -0.037 4.604 4.640 0.002 0.000 0.202 73 D C 1.043 177.393 176.300 0.084 0.000 0.974 73 D CA 1.465 55.521 54.000 0.093 0.000 0.841 73 D CB 0.067 40.906 40.800 0.066 0.000 0.953 73 D HN 0.457 nan 8.370 nan 0.000 0.478 74 Q N -0.291 119.563 119.800 0.091 0.000 2.373 74 Q HA 0.186 4.528 4.340 0.002 0.000 0.210 74 Q C 0.122 176.191 176.000 0.115 0.000 0.913 74 Q CA 0.671 56.524 55.803 0.083 0.000 0.911 74 Q CB 0.693 29.472 28.738 0.068 0.000 1.040 74 Q HN 0.056 nan 8.270 nan 0.000 0.521 75 K N -0.374 120.119 120.400 0.154 0.000 2.318 75 K HA 0.410 4.731 4.320 0.002 0.000 0.249 75 K C -1.368 175.424 176.600 0.320 0.000 0.942 75 K CA -0.755 55.650 56.287 0.196 0.000 0.808 75 K CB 1.780 34.365 32.500 0.142 0.000 1.189 75 K HN -0.117 nan 8.250 nan 0.000 0.428 76 F N 2.533 122.585 119.950 0.170 0.000 2.646 76 F HA 0.293 4.821 4.527 0.002 0.000 0.336 76 F C -1.294 174.732 175.800 0.377 0.000 1.437 76 F CA -0.763 57.379 58.000 0.236 0.000 1.142 76 F CB 0.441 39.562 39.000 0.202 0.000 1.530 76 F HN 0.411 nan 8.300 nan 0.000 0.591 77 D N 2.518 122.953 120.400 0.058 0.000 2.185 77 D HA 0.358 4.999 4.640 0.002 0.000 0.247 77 D C -1.013 175.169 176.300 -0.197 0.000 1.027 77 D CA -0.252 53.787 54.000 0.066 0.000 0.861 77 D CB 2.575 43.397 40.800 0.037 0.000 1.202 77 D HN 0.260 nan 8.370 nan 0.000 0.453 78 L N 2.738 123.757 121.223 -0.340 0.000 2.295 78 L HA 0.363 4.705 4.340 0.002 0.000 0.285 78 L C -0.639 176.020 176.870 -0.352 0.000 1.035 78 L CA -0.381 54.151 54.840 -0.512 0.000 0.806 78 L CB 0.652 42.117 42.059 -0.990 0.000 1.214 78 L HN 0.203 nan 8.230 nan 0.000 0.426 79 N N 5.906 124.456 118.700 -0.250 0.000 2.370 79 N HA 0.586 5.327 4.740 0.002 0.000 0.303 79 N C -1.043 174.266 175.510 -0.336 0.000 1.103 79 N CA -0.322 52.584 53.050 -0.240 0.000 0.848 79 N CB 2.283 40.676 38.487 -0.157 0.000 1.235 79 N HN 0.468 nan 8.380 nan 0.000 0.496 80 I N 1.394 121.717 120.570 -0.411 0.000 2.545 80 I HA 0.405 4.577 4.170 0.002 0.000 0.292 80 I C -0.517 175.417 176.117 -0.305 0.000 1.040 80 I CA -0.820 60.157 61.300 -0.538 0.000 1.068 80 I CB 2.161 39.715 38.000 -0.744 0.000 1.251 80 I HN 0.168 nan 8.210 nan 0.000 0.424 81 I N 3.922 124.350 120.570 -0.237 0.000 2.377 81 I HA 0.371 4.543 4.170 0.002 0.000 0.293 81 I C 0.839 176.892 176.117 -0.106 0.000 0.987 81 I CA -0.323 60.896 61.300 -0.136 0.000 1.185 81 I CB 0.895 38.842 38.000 -0.089 0.000 1.341 81 I HN 0.888 nan 8.210 nan 0.000 0.455 82 G N 5.304 114.061 108.800 -0.072 0.000 2.385 82 G HA2 -0.065 3.896 3.960 0.002 0.000 0.294 82 G HA3 -0.065 3.896 3.960 0.002 0.000 0.294 82 G C 0.505 175.399 174.900 -0.010 0.000 1.070 82 G CA 0.064 45.143 45.100 -0.034 0.000 1.172 82 G HN 1.102 nan 8.290 nan 0.000 0.516 83 A N 0.433 123.256 122.820 0.004 0.000 2.587 83 A HA 0.527 4.848 4.320 0.002 0.000 0.233 83 A C 0.928 178.634 177.584 0.203 0.000 1.049 83 A CA 1.406 53.508 52.037 0.108 0.000 0.754 83 A CB 0.279 19.351 19.000 0.119 0.000 0.977 83 A HN 1.461 nan 8.150 nan 0.000 0.509 84 R N 1.226 121.858 120.500 0.220 0.000 2.725 84 R HA 0.324 4.665 4.340 0.002 0.000 0.277 84 R C 0.768 176.969 176.300 -0.165 0.000 0.987 84 R CA -0.379 55.741 56.100 0.033 0.000 0.901 84 R CB 1.079 31.404 30.300 0.040 0.000 1.207 84 R HN 0.913 nan 8.270 nan 0.000 0.463 85 E N 1.387 121.281 120.200 -0.510 0.000 2.108 85 E HA -0.302 4.049 4.350 0.002 0.000 0.203 85 E C 0.434 176.859 176.600 -0.291 0.000 1.022 85 E CA 2.358 58.296 56.400 -0.769 0.000 0.823 85 E CB 0.066 29.485 29.700 -0.469 0.000 0.744 85 E HN 0.613 nan 8.360 nan 0.000 0.456 86 D N 0.247 120.590 120.400 -0.095 0.000 2.271 86 D HA -0.153 4.489 4.640 0.002 0.000 0.207 86 D C 1.174 177.560 176.300 0.144 0.000 0.983 86 D CA 0.940 54.960 54.000 0.032 0.000 0.878 86 D CB -0.211 40.623 40.800 0.057 0.000 0.920 86 D HN 0.277 nan 8.370 nan 0.000 0.479 87 D N -0.136 120.402 120.400 0.230 0.000 2.224 87 D HA -0.018 4.623 4.640 0.002 0.000 0.205 87 D C 1.191 177.731 176.300 0.399 0.000 0.965 87 D CA 0.468 54.690 54.000 0.370 0.000 0.852 87 D CB -0.473 40.538 40.800 0.350 0.000 0.947 87 D HN 0.118 nan 8.370 nan 0.000 0.494 88 G N -0.361 108.690 108.800 0.417 0.000 2.321 88 G HA2 0.395 4.356 3.960 0.002 0.000 0.237 88 G HA3 0.395 4.356 3.960 0.002 0.000 0.237 88 G C 0.541 175.561 174.900 0.201 0.000 1.282 88 G CA 0.534 45.854 45.100 0.367 0.000 0.886 88 G HN 0.399 nan 8.290 nan 0.000 0.528 89 G N 1.107 110.002 108.800 0.159 0.000 2.368 89 G HA2 0.369 4.331 3.960 0.002 0.000 0.269 89 G HA3 0.369 4.331 3.960 0.002 0.000 0.269 89 G C -1.244 173.602 174.900 -0.089 0.000 1.291 89 G CA -0.792 44.302 45.100 -0.011 0.000 0.903 89 G HN 0.684 nan 8.290 nan 0.000 0.483 90 E N -0.556 119.420 120.200 -0.373 0.000 2.222 90 E HA 0.583 4.934 4.350 0.002 0.000 0.267 90 E C -1.714 174.304 176.600 -0.971 0.000 0.884 90 E CA -0.553 55.569 56.400 -0.464 0.000 0.764 90 E CB 2.373 31.842 29.700 -0.385 0.000 1.169 90 E HN 0.385 nan 8.360 nan 0.000 0.413 91 Y N 1.500 121.456 120.300 -0.573 0.000 2.350 91 Y HA 0.419 4.971 4.550 0.002 0.000 0.338 91 Y C -0.782 175.085 175.900 -0.056 0.000 0.961 91 Y CA -0.899 57.011 58.100 -0.318 0.000 1.100 91 Y CB 0.952 39.338 38.460 -0.124 0.000 1.179 91 Y HN 0.368 nan 8.280 nan 0.000 0.454 92 F N 1.924 122.162 119.950 0.481 0.000 2.493 92 F HA 0.481 5.009 4.527 0.002 0.000 0.329 92 F C -0.278 175.663 175.800 0.234 0.000 1.126 92 F CA -1.382 56.693 58.000 0.125 0.000 0.937 92 F CB 1.050 39.681 39.000 -0.614 0.000 1.146 92 F HN 0.397 nan 8.300 nan 0.000 0.442 93 c N 3.259 121.861 118.600 0.004 0.000 2.255 93 c HA 0.927 5.498 4.570 0.002 0.000 0.326 93 c C 0.316 174.491 174.090 0.143 0.000 1.258 93 c CA 0.067 56.189 56.329 -0.344 0.000 1.676 93 c CB -0.723 41.150 42.510 -1.062 0.000 2.314 93 c HN 1.046 nan 8.230 nan 0.000 0.509 94 G N 3.949 112.861 108.800 0.186 0.000 2.695 94 G HA2 0.596 4.557 3.960 0.002 0.000 0.290 94 G HA3 0.596 4.557 3.960 0.002 0.000 0.290 94 G C -2.028 172.798 174.900 -0.123 0.000 1.410 94 G CA -0.282 44.775 45.100 -0.072 0.000 0.844 94 G HN 0.808 nan 8.290 nan 0.000 0.478 95 E N -0.023 120.054 120.200 -0.204 0.000 2.210 95 E HA 0.536 4.888 4.350 0.002 0.000 0.266 95 E C -0.963 175.527 176.600 -0.182 0.000 0.883 95 E CA -0.653 55.650 56.400 -0.163 0.000 0.761 95 E CB 2.265 31.871 29.700 -0.157 0.000 1.156 95 E HN 0.225 nan 8.360 nan 0.000 0.412 96 V N 4.122 123.959 119.914 -0.128 0.000 2.461 96 V HA 0.212 4.334 4.120 0.002 0.000 0.275 96 V C -0.028 176.005 176.094 -0.102 0.000 1.047 96 V CA -0.117 62.109 62.300 -0.123 0.000 0.955 96 V CB 1.150 32.926 31.823 -0.077 0.000 0.988 96 V HN 0.708 nan 8.190 nan 0.000 0.471 97 E N 3.659 123.796 120.200 -0.106 0.000 2.185 97 E HA 0.539 4.891 4.350 0.002 0.000 0.261 97 E C 0.757 177.314 176.600 -0.072 0.000 0.879 97 E CA 0.415 56.766 56.400 -0.083 0.000 0.756 97 E CB 1.422 31.072 29.700 -0.082 0.000 1.152 97 E HN 0.856 nan 8.360 nan 0.000 0.416 98 G N 4.718 113.484 108.800 -0.057 0.000 2.601 98 G HA2 -0.358 3.604 3.960 0.002 0.000 0.306 98 G HA3 -0.358 3.604 3.960 0.002 0.000 0.306 98 G C 0.700 175.570 174.900 -0.051 0.000 1.172 98 G CA 0.690 45.761 45.100 -0.048 0.000 0.966 98 G HN 0.861 nan 8.290 nan 0.000 0.542 99 I N -0.831 119.707 120.570 -0.054 0.000 4.009 99 I HA 0.603 4.774 4.170 0.002 0.000 0.331 99 I C 0.194 176.266 176.117 -0.075 0.000 1.462 99 I CA -0.385 60.882 61.300 -0.055 0.000 1.117 99 I CB 0.252 38.228 38.000 -0.041 0.000 1.091 99 I HN 0.225 nan 8.210 nan 0.000 0.410 100 I N 2.696 123.210 120.570 -0.093 0.000 2.362 100 I HA 0.365 4.536 4.170 0.002 0.000 0.289 100 I C -0.427 175.581 176.117 -0.182 0.000 0.994 100 I CA -0.761 60.464 61.300 -0.124 0.000 1.158 100 I CB 2.378 40.313 38.000 -0.108 0.000 1.315 100 I HN 0.101 nan 8.210 nan 0.000 0.451 101 I N 6.726 127.137 120.570 -0.265 0.000 2.325 101 I HA 0.221 4.393 4.170 0.002 0.000 0.291 101 I C -0.135 175.661 176.117 -0.535 0.000 1.019 101 I CA -0.344 60.687 61.300 -0.448 0.000 1.302 101 I CB 0.935 38.558 38.000 -0.628 0.000 1.401 101 I HN 0.584 nan 8.210 nan 0.000 0.485 102 K N 7.469 127.600 120.400 -0.448 0.000 2.293 102 K HA 0.379 4.700 4.320 0.002 0.000 0.267 102 K C -1.357 175.030 176.600 -0.354 0.000 1.010 102 K CA -0.292 55.800 56.287 -0.325 0.000 0.875 102 K CB 0.584 32.979 32.500 -0.176 0.000 1.106 102 K HN 0.270 nan 8.250 nan 0.000 0.450 103 F N 2.936 122.821 119.950 -0.109 0.000 2.424 103 F HA 0.147 4.676 4.527 0.003 0.000 0.356 103 F C 1.539 177.297 175.800 -0.070 0.000 1.110 103 F CA -0.253 57.692 58.000 -0.092 0.000 1.161 103 F CB 1.507 40.431 39.000 -0.127 0.000 1.115 103 F HN 0.700 nan 8.300 nan 0.000 0.507 104 T N -2.108 112.509 114.554 0.106 0.000 3.040 104 T HA 0.259 4.611 4.350 0.002 0.000 0.250 104 T C 0.431 175.175 174.700 0.073 0.000 1.058 104 T CA 0.027 62.160 62.100 0.055 0.000 0.988 104 T CB 0.157 69.033 68.868 0.013 0.000 0.993 104 T HN 0.419 nan 8.240 nan 0.000 0.519 105 S N -1.302 114.446 115.700 0.080 0.000 2.552 105 S HA 0.681 5.152 4.470 0.002 0.000 0.272 105 S C -1.075 173.557 174.600 0.053 0.000 1.150 105 S CA -0.156 58.079 58.200 0.059 0.000 0.849 105 S CB 1.306 64.580 63.200 0.122 0.000 1.113 105 S HN 0.884 nan 8.310 nan 0.000 0.458 106 G N 1.011 109.781 108.800 -0.051 0.000 2.623 106 G HA2 0.626 4.587 3.960 0.002 0.000 0.290 106 G HA3 0.626 4.587 3.960 0.002 0.000 0.290 106 G C -1.615 173.245 174.900 -0.067 0.000 1.437 106 G CA -0.385 44.807 45.100 0.153 0.000 0.798 106 G HN 0.716 nan 8.290 nan 0.000 0.488 107 T N 0.149 114.801 114.554 0.163 0.000 2.861 107 T HA 0.507 4.859 4.350 0.002 0.000 0.287 107 T C -0.157 174.620 174.700 0.128 0.000 1.003 107 T CA -0.596 61.581 62.100 0.128 0.000 0.977 107 T CB 1.859 70.843 68.868 0.195 0.000 0.996 107 T HN 0.538 nan 8.240 nan 0.000 0.448 108 R N 2.853 123.416 120.500 0.104 0.000 2.196 108 R HA 0.434 4.776 4.340 0.002 0.000 0.340 108 R C -0.959 175.396 176.300 0.091 0.000 1.043 108 R CA -0.691 55.468 56.100 0.100 0.000 0.883 108 R CB 0.096 30.454 30.300 0.096 0.000 1.078 108 R HN 0.337 nan 8.270 nan 0.000 0.462 109 L N 5.292 126.585 121.223 0.116 0.000 2.276 109 L HA 0.279 4.621 4.340 0.002 0.000 0.286 109 L C -0.651 176.251 176.870 0.053 0.000 1.061 109 L CA 0.313 55.181 54.840 0.047 0.000 0.807 109 L CB 1.276 43.387 42.059 0.086 0.000 1.177 109 L HN 0.715 nan 8.230 nan 0.000 0.429 110 Q N 3.226 122.994 119.800 -0.053 0.000 2.456 110 Q HA 0.545 4.887 4.340 0.002 0.000 0.283 110 Q C -1.512 174.381 176.000 -0.177 0.000 1.084 110 Q CA -0.771 55.045 55.803 0.021 0.000 0.801 110 Q CB 1.665 30.432 28.738 0.049 0.000 1.434 110 Q HN 0.434 nan 8.270 nan 0.000 0.419 111 F N 0.000 119.948 119.950 -0.003 0.000 2.286 111 F HA 0.000 4.528 4.527 0.002 0.000 0.279 111 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 111 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574