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 3kix_1_s DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.538 174.600 -0.104 0.000 0.000 4 S CA 0.000 58.155 58.200 -0.074 0.000 0.000 4 S CB 0.000 63.179 63.200 -0.035 0.000 0.000 5 L N 5.059 126.214 121.223 -0.113 0.000 2.276 5 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 5 L C 1.109 177.979 176.870 0.001 0.000 1.061 5 L CA -0.274 54.510 54.840 -0.093 0.000 0.807 5 L CB 1.094 43.095 42.059 -0.097 0.000 1.177 5 L HN 0.889 nan 8.230 nan 0.000 0.429 6 K N 3.615 124.014 120.400 -0.003 0.000 2.214 6 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 6 K C 0.016 176.630 176.600 0.023 0.000 1.049 6 K CA 0.519 56.812 56.287 0.010 0.000 0.978 6 K CB 0.360 32.860 32.500 -0.002 0.000 0.842 6 K HN 0.190 nan 8.250 nan 0.000 0.474 7 K N 0.853 121.269 120.400 0.027 0.000 2.592 7 K HA 0.542 4.862 4.320 -0.000 0.000 0.212 7 K C -0.626 176.004 176.600 0.050 0.000 1.013 7 K CA 0.133 56.439 56.287 0.032 0.000 1.034 7 K CB 1.278 33.789 32.500 0.020 0.000 1.292 7 K HN 0.555 nan 8.250 nan 0.000 0.521 8 G N -1.138 107.705 108.800 0.071 0.000 2.356 8 G HA2 0.157 4.117 3.960 -0.000 0.000 0.266 8 G HA3 0.157 4.117 3.960 -0.000 0.000 0.266 8 G C -1.044 173.937 174.900 0.135 0.000 1.312 8 G CA -0.338 44.820 45.100 0.097 0.000 0.922 8 G HN 0.074 nan 8.290 nan 0.000 0.480 9 V N 0.399 120.410 119.914 0.162 0.000 3.686 9 V HA 0.179 4.299 4.120 -0.000 0.000 0.299 9 V C 1.225 177.221 176.094 -0.164 0.000 1.607 9 V CA 1.002 63.327 62.300 0.041 0.000 1.172 9 V CB -0.522 31.255 31.823 -0.076 0.000 0.972 9 V HN 1.954 nan 8.190 nan 0.000 0.442 10 F N -0.283 119.663 119.950 -0.007 0.000 3.105 10 F HA -0.275 4.252 4.527 -0.000 0.000 0.272 10 F C 0.347 176.142 175.800 -0.008 0.000 0.904 10 F CA 0.819 58.817 58.000 -0.002 0.000 0.897 10 F CB -2.103 36.901 39.000 0.007 0.000 1.062 10 F HN 0.178 nan 8.300 nan 0.000 0.550 11 V N 3.099 122.856 119.914 -0.262 0.000 2.421 11 V HA 0.142 4.262 4.120 -0.000 0.000 0.271 11 V C 0.558 176.566 176.094 -0.143 0.000 1.031 11 V CA -0.523 61.628 62.300 -0.249 0.000 1.032 11 V CB -0.248 31.414 31.823 -0.267 0.000 1.009 11 V HN 0.281 nan 8.190 nan 0.000 0.477 12 D N 6.047 126.370 120.400 -0.129 0.000 2.730 12 D HA -0.077 4.563 4.640 -0.000 0.000 0.225 12 D C 1.142 177.280 176.300 -0.270 0.000 1.107 12 D CA 0.635 54.535 54.000 -0.167 0.000 0.837 12 D CB 0.611 41.282 40.800 -0.216 0.000 1.171 12 D HN 0.665 nan 8.370 nan 0.000 0.498 13 D N 1.969 122.282 120.400 -0.145 0.000 2.205 13 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 13 D C 1.858 178.084 176.300 -0.124 0.000 1.002 13 D CA 1.640 55.587 54.000 -0.089 0.000 0.848 13 D CB -0.489 40.318 40.800 0.012 0.000 0.975 13 D HN 0.729 nan 8.370 nan 0.000 0.449 14 H N 0.679 119.749 119.070 0.000 0.000 2.460 14 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 14 H C 2.314 177.637 175.328 -0.007 0.000 1.103 14 H CA 0.510 56.556 56.048 -0.003 0.000 1.292 14 H CB -0.623 29.142 29.762 0.004 0.000 1.376 14 H HN 0.115 nan 8.280 nan 0.000 0.531 15 L N 1.027 121.939 121.223 -0.519 0.000 1.948 15 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 15 L C 2.740 179.527 176.870 -0.138 0.000 1.074 15 L CA 1.330 56.012 54.840 -0.263 0.000 0.753 15 L CB -0.984 40.885 42.059 -0.318 0.000 0.888 15 L HN 0.244 nan 8.230 nan 0.000 0.432 16 L N 0.159 121.293 121.223 -0.148 0.000 1.978 16 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 16 L C 2.552 179.377 176.870 -0.075 0.000 1.075 16 L CA 2.097 56.874 54.840 -0.105 0.000 0.767 16 L CB -1.230 40.772 42.059 -0.094 0.000 0.890 16 L HN 0.382 nan 8.230 nan 0.000 0.434 17 E N 0.219 120.386 120.200 -0.055 0.000 2.055 17 E HA -0.356 3.994 4.350 -0.000 0.000 0.209 17 E C 2.140 178.722 176.600 -0.030 0.000 1.036 17 E CA 1.980 58.363 56.400 -0.028 0.000 0.849 17 E CB -0.091 29.607 29.700 -0.002 0.000 0.767 17 E HN 0.207 nan 8.360 nan 0.000 0.461 18 K N -0.253 120.135 120.400 -0.019 0.000 2.442 18 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 18 K C 1.513 178.066 176.600 -0.078 0.000 1.044 18 K CA 0.747 57.019 56.287 -0.025 0.000 0.948 18 K CB 0.165 32.673 32.500 0.014 0.000 0.762 18 K HN 0.099 nan 8.250 nan 0.000 0.472 19 V N -0.399 119.456 119.914 -0.097 0.000 2.690 19 V HA -0.011 4.109 4.120 -0.000 0.000 0.240 19 V C 1.992 178.013 176.094 -0.122 0.000 1.078 19 V CA 0.617 62.825 62.300 -0.154 0.000 1.102 19 V CB -0.235 31.502 31.823 -0.144 0.000 0.800 19 V HN 0.141 nan 8.190 nan 0.000 0.479 20 L N 0.926 122.103 121.223 -0.075 0.000 1.961 20 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 20 L C 2.753 179.603 176.870 -0.033 0.000 1.072 20 L CA 2.456 57.268 54.840 -0.046 0.000 0.749 20 L CB -0.848 41.188 42.059 -0.037 0.000 0.889 20 L HN 0.544 nan 8.230 nan 0.000 0.432 21 E N -0.029 120.152 120.200 -0.031 0.000 2.267 21 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 21 E C 2.212 178.799 176.600 -0.021 0.000 0.998 21 E CA 0.934 57.323 56.400 -0.019 0.000 0.830 21 E CB -0.248 29.442 29.700 -0.016 0.000 0.751 21 E HN 0.331 nan 8.360 nan 0.000 0.491 22 L N 1.827 123.021 121.223 -0.049 0.000 2.156 22 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 22 L C 1.539 178.407 176.870 -0.003 0.000 1.095 22 L CA 1.417 56.218 54.840 -0.065 0.000 0.770 22 L CB -1.000 40.949 42.059 -0.184 0.000 0.914 22 L HN 0.232 nan 8.230 nan 0.000 0.439 23 N N 0.695 119.401 118.700 0.010 0.000 2.396 23 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 23 N C 1.002 176.545 175.510 0.054 0.000 1.028 23 N CA 0.706 53.808 53.050 0.086 0.000 0.893 23 N CB -0.112 38.408 38.487 0.056 0.000 0.967 23 N HN 0.194 nan 8.380 nan 0.000 0.440 24 A N 1.696 124.531 122.820 0.026 0.000 2.770 24 A HA 0.097 4.417 4.320 -0.000 0.000 0.292 24 A C 0.362 177.961 177.584 0.026 0.000 1.604 24 A CA 0.072 52.120 52.037 0.018 0.000 1.271 24 A CB -0.744 18.260 19.000 0.008 0.000 1.075 24 A HN 0.267 nan 8.150 nan 0.000 0.573 25 K N 0.737 121.156 120.400 0.031 0.000 3.330 25 K HA -0.140 4.180 4.320 -0.000 0.000 0.284 25 K C 0.657 177.289 176.600 0.052 0.000 1.264 25 K CA 0.390 56.696 56.287 0.031 0.000 0.832 25 K CB -2.020 30.494 32.500 0.023 0.000 1.394 25 K HN 1.741 nan 8.250 nan 0.000 0.516 26 G N 1.838 110.688 108.800 0.084 0.000 2.465 26 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.310 26 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.310 26 G C 0.507 175.494 174.900 0.147 0.000 0.299 26 G CA 1.177 46.377 45.100 0.166 0.000 1.113 26 G HN 0.510 nan 8.290 nan 0.000 0.469 27 E N 1.207 121.500 120.200 0.155 0.000 4.599 27 E HA 0.267 4.617 4.350 -0.000 0.000 0.511 27 E C 1.589 178.278 176.600 0.149 0.000 1.366 27 E CA -0.346 56.120 56.400 0.110 0.000 3.281 27 E CB 0.271 30.010 29.700 0.065 0.000 1.717 27 E HN 0.314 nan 8.360 nan 0.000 0.617 28 K N 0.376 120.836 120.400 0.099 0.000 2.990 28 K HA -0.021 4.299 4.320 -0.000 0.000 0.348 28 K C 1.250 177.941 176.600 0.151 0.000 1.055 28 K CA 0.831 57.175 56.287 0.095 0.000 1.075 28 K CB -0.135 32.399 32.500 0.056 0.000 0.940 28 K HN 0.276 nan 8.250 nan 0.000 0.452 29 R N -0.941 119.621 120.500 0.104 0.000 2.676 29 R HA 0.275 4.615 4.340 -0.000 0.000 0.241 29 R C 0.289 176.612 176.300 0.038 0.000 0.964 29 R CA -0.200 55.967 56.100 0.112 0.000 1.054 29 R CB -0.579 29.804 30.300 0.138 0.000 1.603 29 R HN 0.286 nan 8.270 nan 0.000 0.577 30 L N 3.297 124.535 121.223 0.026 0.000 2.825 30 L HA 0.086 4.426 4.340 -0.000 0.000 0.278 30 L C -0.424 176.431 176.870 -0.024 0.000 1.125 30 L CA 0.815 55.656 54.840 0.001 0.000 1.023 30 L CB 0.081 42.143 42.059 0.005 0.000 1.377 30 L HN 0.343 nan 8.230 nan 0.000 0.471 31 I N 5.679 126.221 120.570 -0.046 0.000 2.796 31 I HA 0.205 4.375 4.170 -0.000 0.000 0.279 31 I C -0.440 175.613 176.117 -0.107 0.000 1.289 31 I CA -0.734 60.528 61.300 -0.063 0.000 1.021 31 I CB 0.215 38.172 38.000 -0.073 0.000 1.414 31 I HN 0.520 nan 8.210 nan 0.000 0.562 32 K N 4.031 124.333 120.400 -0.164 0.000 2.416 32 K HA 0.229 4.549 4.320 -0.000 0.000 0.283 32 K C 0.065 176.529 176.600 -0.228 0.000 1.037 32 K CA 0.281 56.321 56.287 -0.412 0.000 0.995 32 K CB 1.068 33.237 32.500 -0.552 0.000 0.938 32 K HN 0.474 nan 8.250 nan 0.000 0.475 33 T N 1.106 115.476 114.554 -0.308 0.000 2.901 33 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 33 T C -0.856 173.852 174.700 0.013 0.000 1.084 33 T CA -0.731 61.403 62.100 0.057 0.000 1.008 33 T CB 0.839 69.767 68.868 0.100 0.000 1.170 33 T HN 0.722 nan 8.240 nan 0.000 0.509 34 W N 2.279 123.681 121.300 0.169 0.000 2.075 34 W HA 0.258 4.918 4.660 -0.000 0.000 0.332 34 W C 0.677 177.307 176.519 0.185 0.000 0.905 34 W CA -0.487 56.968 57.345 0.184 0.000 2.126 34 W CB 0.483 29.995 29.460 0.086 0.000 1.143 34 W HN 0.819 nan 8.180 nan 0.000 0.542 35 S N -0.253 115.646 115.700 0.332 0.000 2.312 35 S HA 0.137 4.607 4.470 -0.000 0.000 0.211 35 S C 1.249 175.945 174.600 0.160 0.000 1.315 35 S CA -0.685 57.657 58.200 0.236 0.000 1.267 35 S CB -0.084 63.221 63.200 0.176 0.000 1.072 35 S HN 0.365 nan 8.310 nan 0.000 0.490 36 R N 1.453 122.055 120.500 0.169 0.000 2.200 36 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 36 R C 1.135 177.526 176.300 0.152 0.000 1.127 36 R CA 1.149 57.334 56.100 0.141 0.000 0.989 36 R CB -0.668 29.712 30.300 0.134 0.000 0.869 36 R HN 0.510 nan 8.270 nan 0.000 0.459 37 R N 1.428 122.031 120.500 0.171 0.000 2.346 37 R HA 0.110 4.450 4.340 -0.000 0.000 0.225 37 R C 0.653 177.105 176.300 0.254 0.000 0.987 37 R CA 0.441 56.669 56.100 0.214 0.000 1.106 37 R CB -0.106 30.310 30.300 0.193 0.000 1.090 37 R HN 0.361 nan 8.270 nan 0.000 0.502 38 S N -1.257 114.511 115.700 0.112 0.000 2.505 38 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 38 S C -0.055 174.391 174.600 -0.256 0.000 1.123 38 S CA -0.517 57.632 58.200 -0.086 0.000 1.006 38 S CB 1.083 64.226 63.200 -0.095 0.000 1.243 38 S HN 0.060 nan 8.310 nan 0.000 0.498 39 T N 0.572 114.920 114.554 -0.344 0.000 2.982 39 T HA 0.431 4.781 4.350 -0.000 0.000 0.321 39 T C -0.868 173.712 174.700 -0.200 0.000 1.229 39 T CA -0.566 61.350 62.100 -0.307 0.000 1.044 39 T CB 0.902 69.448 68.868 -0.537 0.000 1.184 39 T HN 0.572 nan 8.240 nan 0.000 0.477 40 I N 2.676 123.169 120.570 -0.128 0.000 2.406 40 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 40 I C 0.493 176.536 176.117 -0.123 0.000 1.101 40 I CA -0.469 60.758 61.300 -0.121 0.000 1.334 40 I CB 0.335 38.263 38.000 -0.119 0.000 1.421 40 I HN 0.281 nan 8.210 nan 0.000 0.513 41 V N 9.018 128.858 119.914 -0.123 0.000 2.655 41 V HA 0.056 4.176 4.120 -0.000 0.000 0.300 41 V C -1.674 174.371 176.094 -0.082 0.000 1.044 41 V CA -1.114 61.123 62.300 -0.106 0.000 1.095 41 V CB 0.241 32.005 31.823 -0.098 0.000 0.952 41 V HN 0.601 nan 8.190 nan 0.000 0.485 42 P HA -0.045 nan 4.420 nan 0.000 0.270 42 P C 0.015 177.287 177.300 -0.046 0.000 1.216 42 P CA 0.316 63.385 63.100 -0.053 0.000 0.788 42 P CB 0.162 31.836 31.700 -0.042 0.000 0.883 43 E N 0.914 121.090 120.200 -0.039 0.000 4.156 43 E HA -0.248 4.102 4.350 -0.000 0.000 0.158 43 E C -1.092 175.488 176.600 -0.033 0.000 1.861 43 E CA 0.600 56.981 56.400 -0.031 0.000 0.926 43 E CB -1.501 28.186 29.700 -0.021 0.000 1.062 43 E HN 0.457 nan 8.360 nan 0.000 0.347 44 M N 3.230 122.801 119.600 -0.049 0.000 1.851 44 M HA 0.079 4.559 4.480 -0.000 0.000 0.395 44 M C -0.044 176.190 176.300 -0.110 0.000 0.809 44 M CA 0.626 55.895 55.300 -0.052 0.000 1.182 44 M CB 0.948 33.491 32.600 -0.095 0.000 2.382 44 M HN 0.636 nan 8.290 nan 0.000 0.840 45 V N 0.563 120.393 119.914 -0.140 0.000 3.098 45 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 45 V C 1.276 177.255 176.094 -0.192 0.000 1.200 45 V CA 1.010 63.194 62.300 -0.194 0.000 1.321 45 V CB -0.318 31.471 31.823 -0.058 0.000 0.947 45 V HN 0.967 nan 8.190 nan 0.000 0.513 46 G N 2.351 111.049 108.800 -0.170 0.000 2.640 46 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 46 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 46 G C 0.229 175.084 174.900 -0.074 0.000 1.222 46 G CA 0.460 45.569 45.100 0.014 0.000 0.729 46 G HN 1.322 nan 8.290 nan 0.000 0.516 47 H N 2.866 121.863 119.070 -0.121 0.000 2.819 47 H HA 0.453 5.009 4.556 -0.000 0.000 0.303 47 H C 0.561 175.793 175.328 -0.160 0.000 1.058 47 H CA 1.064 57.052 56.048 -0.101 0.000 1.471 47 H CB 0.539 30.241 29.762 -0.100 0.000 1.480 47 H HN 0.539 nan 8.280 nan 0.000 0.517 48 T N 2.737 117.348 114.554 0.096 0.000 2.767 48 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 48 T C 0.645 175.355 174.700 0.018 0.000 0.963 48 T CA -0.838 61.294 62.100 0.054 0.000 1.019 48 T CB 0.724 69.681 68.868 0.149 0.000 0.923 48 T HN 0.324 nan 8.240 nan 0.000 0.468 49 I N 2.138 122.694 120.570 -0.024 0.000 2.441 49 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 49 I C 0.441 176.545 176.117 -0.022 0.000 0.994 49 I CA -1.445 59.833 61.300 -0.037 0.000 1.144 49 I CB 1.755 39.719 38.000 -0.060 0.000 1.314 49 I HN 0.806 nan 8.210 nan 0.000 0.445 50 A N 6.575 129.367 122.820 -0.047 0.000 2.302 50 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 50 A C -0.317 177.256 177.584 -0.018 0.000 1.235 50 A CA -0.337 51.680 52.037 -0.034 0.000 0.876 50 A CB 0.088 19.019 19.000 -0.114 0.000 1.133 50 A HN 0.478 nan 8.150 nan 0.000 0.533 51 V N 3.546 123.496 119.914 0.060 0.000 2.394 51 V HA 0.190 4.310 4.120 -0.000 0.000 0.282 51 V C -0.379 175.788 176.094 0.122 0.000 1.031 51 V CA -0.610 61.740 62.300 0.083 0.000 0.881 51 V CB 0.904 32.771 31.823 0.073 0.000 0.982 51 V HN 0.754 nan 8.190 nan 0.000 0.451 52 Y N 4.837 125.099 120.300 -0.063 0.000 2.335 52 Y HA 0.264 4.814 4.550 -0.000 0.000 0.331 52 Y C 1.166 176.994 175.900 -0.120 0.000 1.094 52 Y CA -0.805 57.148 58.100 -0.246 0.000 1.253 52 Y CB 1.131 39.264 38.460 -0.544 0.000 1.203 52 Y HN 0.830 nan 8.280 nan 0.000 0.508 53 N N 1.747 120.109 118.700 -0.564 0.000 2.205 53 N HA 0.263 5.003 4.740 -0.000 0.000 0.201 53 N C 0.938 176.171 175.510 -0.462 0.000 1.128 53 N CA 0.429 53.260 53.050 -0.365 0.000 0.867 53 N CB 0.969 39.303 38.487 -0.256 0.000 0.996 53 N HN 0.826 nan 8.380 nan 0.000 0.503 54 G N -0.036 108.196 108.800 -0.947 0.000 2.218 54 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 54 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 54 G C 0.693 175.239 174.900 -0.590 0.000 0.994 54 G CA 0.389 45.173 45.100 -0.527 0.000 0.637 54 G HN 0.470 nan 8.290 nan 0.000 0.505 55 K N -0.185 119.711 120.400 -0.841 0.000 2.410 55 K HA 0.368 4.688 4.320 -0.000 0.000 0.204 55 K C 0.754 177.146 176.600 -0.346 0.000 1.268 55 K CA 0.953 57.005 56.287 -0.392 0.000 0.896 55 K CB 0.439 32.807 32.500 -0.220 0.000 1.401 55 K HN 0.531 nan 8.250 nan 0.000 0.479 56 Q N -0.173 119.319 119.800 -0.513 0.000 2.534 56 Q HA 0.201 4.541 4.340 -0.000 0.000 0.290 56 Q C -1.634 174.224 176.000 -0.237 0.000 0.991 56 Q CA -0.940 54.730 55.803 -0.222 0.000 0.783 56 Q CB 1.270 29.962 28.738 -0.076 0.000 1.470 56 Q HN 0.148 nan 8.270 nan 0.000 0.406 57 H N 1.176 120.296 119.070 0.084 0.000 2.819 57 H HA 0.251 4.807 4.556 0.000 0.000 0.303 57 H C -0.163 175.153 175.328 -0.019 0.000 1.058 57 H CA 0.134 56.178 56.048 -0.006 0.000 1.471 57 H CB 0.952 30.669 29.762 -0.076 0.000 1.480 57 H HN 0.465 nan 8.280 nan 0.000 0.517 58 V N 2.853 122.818 119.914 0.084 0.000 2.368 58 V HA 0.257 4.377 4.120 -0.000 0.000 0.266 58 V C -2.275 173.858 176.094 0.065 0.000 1.045 58 V CA -2.248 60.086 62.300 0.056 0.000 0.899 58 V CB 1.199 33.045 31.823 0.038 0.000 1.006 58 V HN 0.491 nan 8.190 nan 0.000 0.470 59 P HA 0.089 nan 4.420 nan 0.000 0.262 59 P C -0.256 177.086 177.300 0.070 0.000 1.455 59 P CA 0.500 63.635 63.100 0.058 0.000 1.217 59 P CB 0.889 32.621 31.700 0.055 0.000 1.625 60 V N 5.854 125.806 119.914 0.065 0.000 2.394 60 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 60 V C -0.562 175.564 176.094 0.054 0.000 1.031 60 V CA -1.015 61.327 62.300 0.071 0.000 0.881 60 V CB 0.817 32.677 31.823 0.063 0.000 0.982 60 V HN 0.312 nan 8.190 nan 0.000 0.451 61 Y N 6.648 126.926 120.300 -0.036 0.000 2.316 61 Y HA 0.613 5.163 4.550 -0.000 0.000 0.324 61 Y C -0.292 175.542 175.900 -0.110 0.000 1.267 61 Y CA -0.522 57.548 58.100 -0.050 0.000 1.311 61 Y CB 1.539 39.980 38.460 -0.032 0.000 1.267 61 Y HN 0.665 nan 8.280 nan 0.000 0.516 62 I N 4.033 123.965 120.570 -1.064 0.000 2.436 62 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 62 I C -1.066 174.544 176.117 -0.845 0.000 1.010 62 I CA -0.016 60.834 61.300 -0.750 0.000 1.098 62 I CB 1.710 39.425 38.000 -0.476 0.000 1.266 62 I HN 0.691 nan 8.210 nan 0.000 0.434 63 T N 5.777 120.138 114.554 -0.321 0.000 2.921 63 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 63 T C 0.690 175.370 174.700 -0.033 0.000 1.013 63 T CA 0.136 62.195 62.100 -0.068 0.000 0.990 63 T CB 0.771 69.775 68.868 0.227 0.000 1.023 63 T HN 0.832 nan 8.240 nan 0.000 0.447 64 E N 4.200 124.388 120.200 -0.020 0.000 2.675 64 E HA -0.461 3.889 4.350 -0.000 0.000 0.244 64 E C 1.443 178.056 176.600 0.022 0.000 0.956 64 E CA 2.528 58.926 56.400 -0.003 0.000 1.237 64 E CB -1.198 28.510 29.700 0.014 0.000 1.217 64 E HN 0.850 nan 8.360 nan 0.000 0.503 65 N N 2.583 121.311 118.700 0.046 0.000 2.228 65 N HA -0.267 4.473 4.740 -0.000 0.000 0.199 65 N C 1.549 177.137 175.510 0.130 0.000 0.985 65 N CA 2.385 55.480 53.050 0.076 0.000 0.909 65 N CB -1.010 37.524 38.487 0.078 0.000 1.020 65 N HN 0.611 nan 8.380 nan 0.000 0.472 66 M N 0.641 120.318 119.600 0.127 0.000 3.396 66 M HA 0.321 4.801 4.480 -0.000 0.000 0.255 66 M C 0.901 177.321 176.300 0.201 0.000 1.398 66 M CA -0.579 54.881 55.300 0.266 0.000 1.554 66 M CB 0.457 33.119 32.600 0.103 0.000 1.070 66 M HN -0.083 nan 8.290 nan 0.000 0.587 67 V N 1.075 121.069 119.914 0.133 0.000 2.175 67 V HA 0.125 4.245 4.120 -0.000 0.000 0.125 67 V C 1.507 177.548 176.094 -0.087 0.000 0.740 67 V CA 1.211 63.497 62.300 -0.024 0.000 1.325 67 V CB -1.398 30.384 31.823 -0.068 0.000 0.794 67 V HN 0.737 nan 8.190 nan 0.000 0.417 68 G N 0.567 109.264 108.800 -0.172 0.000 3.337 68 G HA2 0.037 3.997 3.960 -0.000 0.000 0.226 68 G HA3 0.037 3.997 3.960 -0.000 0.000 0.226 68 G C 0.334 175.155 174.900 -0.132 0.000 1.295 68 G CA -0.095 44.919 45.100 -0.143 0.000 1.427 68 G HN 0.750 nan 8.290 nan 0.000 0.535 69 H N 1.567 120.694 119.070 0.094 0.000 2.668 69 H HA 0.170 4.726 4.556 -0.000 0.000 0.303 69 H C 0.539 175.975 175.328 0.180 0.000 1.074 69 H CA -0.444 55.721 56.048 0.195 0.000 1.406 69 H CB 1.159 31.158 29.762 0.395 0.000 1.442 69 H HN 0.089 nan 8.280 nan 0.000 0.482 70 K N 2.802 123.376 120.400 0.289 0.000 2.457 70 K HA -0.084 4.236 4.320 -0.000 0.000 0.269 70 K C 1.608 178.354 176.600 0.243 0.000 0.969 70 K CA -0.128 56.289 56.287 0.216 0.000 0.921 70 K CB 0.729 33.369 32.500 0.233 0.000 0.940 70 K HN 0.580 nan 8.250 nan 0.000 0.517 71 L N 0.775 122.090 121.223 0.153 0.000 2.131 71 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 71 L C 2.194 179.179 176.870 0.192 0.000 1.087 71 L CA 1.527 56.452 54.840 0.142 0.000 0.767 71 L CB -0.475 41.626 42.059 0.070 0.000 0.917 71 L HN 0.889 nan 8.230 nan 0.000 0.441 72 G N -0.881 108.016 108.800 0.163 0.000 2.443 72 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 72 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 72 G C 1.201 176.167 174.900 0.110 0.000 1.131 72 G CA 0.030 45.206 45.100 0.126 0.000 0.775 72 G HN 0.378 nan 8.290 nan 0.000 0.547 73 E N -0.603 119.681 120.200 0.141 0.000 2.322 73 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 73 E C -0.333 176.135 176.600 -0.221 0.000 1.198 73 E CA -0.229 56.170 56.400 -0.001 0.000 1.132 73 E CB -0.239 29.490 29.700 0.049 0.000 1.213 73 E HN 0.411 nan 8.360 nan 0.000 0.450 74 F N -0.653 119.302 119.950 0.008 0.000 2.769 74 F HA 0.317 4.844 4.527 0.000 0.000 0.341 74 F C -0.374 175.425 175.800 -0.002 0.000 1.279 74 F CA -0.278 57.720 58.000 -0.002 0.000 1.037 74 F CB 1.482 40.484 39.000 0.004 0.000 1.333 74 F HN 0.069 nan 8.300 nan 0.000 0.505 75 A N 1.520 124.391 122.820 0.085 0.000 2.893 75 A HA 0.502 4.822 4.320 -0.000 0.000 0.298 75 A C -2.695 174.884 177.584 -0.008 0.000 1.227 75 A CA -0.939 51.123 52.037 0.042 0.000 0.845 75 A CB 0.125 19.154 19.000 0.049 0.000 1.430 75 A HN -0.038 nan 8.150 nan 0.000 0.493 76 P HA 0.075 nan 4.420 nan 0.000 0.271 76 P C 0.583 177.856 177.300 -0.045 0.000 1.228 76 P CA 0.837 63.913 63.100 -0.039 0.000 0.797 76 P CB 0.481 32.157 31.700 -0.040 0.000 0.914 77 T N -3.065 111.464 114.554 -0.042 0.000 3.091 77 T HA 0.318 4.668 4.350 -0.000 0.000 0.277 77 T C 0.603 175.281 174.700 -0.038 0.000 0.996 77 T CA -0.396 61.672 62.100 -0.052 0.000 0.897 77 T CB 0.285 69.127 68.868 -0.043 0.000 1.109 77 T HN 0.355 nan 8.240 nan 0.000 0.534 78 R N 1.239 121.724 120.500 -0.024 0.000 2.771 78 R HA 0.623 4.963 4.340 -0.000 0.000 0.274 78 R C -1.006 175.300 176.300 0.010 0.000 0.987 78 R CA -0.733 55.364 56.100 -0.004 0.000 0.908 78 R CB 1.883 32.186 30.300 0.005 0.000 1.213 78 R HN 0.324 nan 8.270 nan 0.000 0.468 79 T N -1.165 113.409 114.554 0.034 0.000 2.888 79 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 79 T C -0.442 174.360 174.700 0.171 0.000 1.017 79 T CA -0.670 61.470 62.100 0.066 0.000 1.022 79 T CB 1.119 70.014 68.868 0.044 0.000 1.013 79 T HN 0.741 nan 8.240 nan 0.000 0.465 80 Y N 1.047 121.335 120.300 -0.021 0.000 3.131 80 Y HA -0.160 4.390 4.550 -0.000 0.000 0.165 80 Y C -0.259 175.629 175.900 -0.019 0.000 2.075 80 Y CA -0.654 57.435 58.100 -0.018 0.000 1.272 80 Y CB -1.444 37.007 38.460 -0.016 0.000 1.665 80 Y HN 0.823 nan 8.280 nan 0.000 0.396 81 R N 0.000 120.435 120.500 -0.108 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 56.010 56.100 -0.150 0.000 0.921 81 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535