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 3eud_1_F DATA FIRST_RESID 0 DATA SEQUENCE KXITPRFSIT QDEEFIFLKI FISNIRFSAV GLEIIIQENX IIFHLSPYYL DATA SEQUENCE RLRFPHELID DERSTAQYDS KDECINVKVA KLNKNEYFED LD 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.574 176.600 -0.043 0.000 0.988 0 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 0 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 3 T N 5.939 120.655 114.554 0.269 0.000 2.817 3 T HA 0.604 4.955 4.350 0.000 0.000 0.293 3 T C -2.427 172.481 174.700 0.347 0.000 0.964 3 T CA -1.029 61.246 62.100 0.292 0.000 1.085 3 T CB 0.950 69.946 68.868 0.214 0.000 0.921 3 T HN 0.264 nan 8.240 nan 0.000 0.502 4 P HA 0.433 nan 4.420 nan 0.000 0.287 4 P C -0.424 177.003 177.300 0.213 0.000 1.270 4 P CA -1.050 62.157 63.100 0.179 0.000 0.844 4 P CB 0.696 32.367 31.700 -0.049 0.000 1.068 5 R N 1.791 122.391 120.500 0.167 0.000 2.623 5 R HA 0.375 4.716 4.340 0.000 0.000 0.271 5 R C 0.165 176.591 176.300 0.210 0.000 1.043 5 R CA 0.288 56.460 56.100 0.119 0.000 1.083 5 R CB -1.199 29.105 30.300 0.007 0.000 0.974 5 R HN 0.704 nan 8.270 nan 0.000 0.436 6 F N -2.278 117.656 119.950 -0.027 0.000 2.693 6 F HA 0.572 5.099 4.527 0.000 0.000 0.309 6 F C -0.998 174.784 175.800 -0.030 0.000 1.129 6 F CA -1.060 56.914 58.000 -0.043 0.000 0.948 6 F CB 1.489 40.433 39.000 -0.093 0.000 1.315 6 F HN 0.484 nan 8.300 nan 0.000 0.447 7 S N 2.355 118.064 115.700 0.016 0.000 2.569 7 S HA 0.905 5.375 4.470 0.000 0.000 0.280 7 S C -1.404 173.279 174.600 0.138 0.000 1.111 7 S CA -0.724 57.438 58.200 -0.063 0.000 0.887 7 S CB 1.871 65.043 63.200 -0.047 0.000 1.095 7 S HN 0.855 nan 8.310 nan 0.000 0.476 8 I N 2.214 122.850 120.570 0.111 0.000 2.534 8 I HA 0.525 4.695 4.170 0.000 0.000 0.288 8 I C -0.004 176.197 176.117 0.140 0.000 1.077 8 I CA -0.659 60.750 61.300 0.181 0.000 1.051 8 I CB 2.341 40.486 38.000 0.242 0.000 1.234 8 I HN 0.955 nan 8.210 nan 0.000 0.425 9 T N 1.934 116.597 114.554 0.182 0.000 2.773 9 T HA 0.789 5.140 4.350 0.000 0.000 0.278 9 T C -0.923 173.934 174.700 0.262 0.000 1.011 9 T CA -0.655 61.544 62.100 0.165 0.000 1.014 9 T CB 2.383 71.307 68.868 0.094 0.000 1.293 9 T HN 0.764 nan 8.240 nan 0.000 0.554 10 Q N 0.059 120.004 119.800 0.241 0.000 2.482 10 Q HA 0.599 4.939 4.340 0.000 0.000 0.286 10 Q C -1.871 174.298 176.000 0.280 0.000 1.007 10 Q CA -0.921 55.067 55.803 0.308 0.000 0.801 10 Q CB 1.919 30.705 28.738 0.080 0.000 1.455 10 Q HN 0.788 nan 8.270 nan 0.000 0.398 11 D N 0.011 120.639 120.400 0.381 0.000 2.658 11 D HA 0.128 4.769 4.640 0.000 0.000 0.243 11 D C 0.850 177.246 176.300 0.160 0.000 1.159 11 D CA -0.058 54.082 54.000 0.233 0.000 1.084 11 D CB 0.210 41.146 40.800 0.227 0.000 1.227 11 D HN 0.632 nan 8.370 nan 0.000 0.636 12 E N -0.094 120.163 120.200 0.095 0.000 2.107 12 E HA -0.196 4.154 4.350 0.000 0.000 0.191 12 E C 1.376 177.942 176.600 -0.056 0.000 0.982 12 E CA 1.224 57.650 56.400 0.044 0.000 0.809 12 E CB -0.206 29.509 29.700 0.024 0.000 0.756 12 E HN 0.705 nan 8.360 nan 0.000 0.459 13 E N -0.876 119.206 120.200 -0.196 0.000 2.244 13 E HA 0.105 4.455 4.350 0.000 0.000 0.196 13 E C -0.217 176.017 176.600 -0.610 0.000 0.939 13 E CA -0.027 56.077 56.400 -0.493 0.000 0.884 13 E CB 0.402 29.609 29.700 -0.822 0.000 0.850 13 E HN 0.048 nan 8.360 nan 0.000 0.481 14 F N 0.918 120.802 119.950 -0.111 0.000 2.541 14 F HA 0.418 4.946 4.527 0.000 0.000 0.331 14 F C 0.404 175.922 175.800 -0.471 0.000 1.057 14 F CA -1.324 56.443 58.000 -0.389 0.000 0.975 14 F CB 0.982 39.559 39.000 -0.704 0.000 1.246 14 F HN -0.099 nan 8.300 nan 0.000 0.484 15 I N -1.027 119.295 120.570 -0.413 0.000 2.525 15 I HA 0.607 4.777 4.170 0.000 0.000 0.301 15 I C -1.643 174.162 176.117 -0.520 0.000 0.992 15 I CA -0.646 60.431 61.300 -0.372 0.000 1.162 15 I CB 1.857 39.605 38.000 -0.421 0.000 1.332 15 I HN 0.354 nan 8.210 nan 0.000 0.458 16 F N 5.833 125.778 119.950 -0.008 0.000 2.443 16 F HA 0.429 4.956 4.527 0.000 0.000 0.369 16 F C -0.178 175.639 175.800 0.029 0.000 1.090 16 F CA -0.509 57.492 58.000 0.002 0.000 1.129 16 F CB 1.342 40.347 39.000 0.010 0.000 1.367 16 F HN 0.356 nan 8.300 nan 0.000 0.465 17 L N 4.809 126.098 121.223 0.110 0.000 2.315 17 L HA 0.362 4.702 4.340 0.000 0.000 0.283 17 L C -0.238 176.684 176.870 0.087 0.000 1.089 17 L CA -0.276 54.630 54.840 0.111 0.000 0.833 17 L CB 0.800 42.885 42.059 0.042 0.000 1.170 17 L HN 0.548 nan 8.230 nan 0.000 0.442 18 K N 6.434 126.903 120.400 0.115 0.000 2.244 18 K HA 0.614 4.934 4.320 0.000 0.000 0.260 18 K C -1.294 175.352 176.600 0.077 0.000 0.951 18 K CA -0.586 55.749 56.287 0.080 0.000 0.826 18 K CB 1.357 33.906 32.500 0.082 0.000 1.108 18 K HN 0.578 nan 8.250 nan 0.000 0.433 19 I N 4.445 125.023 120.570 0.013 0.000 2.498 19 I HA 0.289 4.459 4.170 0.000 0.000 0.290 19 I C -0.799 175.342 176.117 0.040 0.000 1.032 19 I CA -1.110 60.173 61.300 -0.029 0.000 1.073 19 I CB 1.576 39.381 38.000 -0.325 0.000 1.251 19 I HN 0.596 nan 8.210 nan 0.000 0.426 20 F N 7.768 127.686 119.950 -0.054 0.000 2.424 20 F HA 0.607 5.135 4.527 0.001 0.000 0.356 20 F C -0.588 175.159 175.800 -0.087 0.000 1.110 20 F CA -0.329 57.651 58.000 -0.034 0.000 1.161 20 F CB 0.736 39.719 39.000 -0.028 0.000 1.115 20 F HN 0.372 nan 8.300 nan 0.000 0.507 21 I N 6.147 126.298 120.570 -0.698 0.000 2.548 21 I HA 0.324 4.494 4.170 0.000 0.000 0.287 21 I C -0.712 175.080 176.117 -0.541 0.000 1.103 21 I CA -0.234 60.743 61.300 -0.537 0.000 1.049 21 I CB 1.759 39.669 38.000 -0.151 0.000 1.232 21 I HN 0.603 nan 8.210 nan 0.000 0.429 22 S N 4.497 119.939 115.700 -0.430 0.000 2.579 22 S HA 0.219 4.690 4.470 0.000 0.000 0.275 22 S C 0.925 175.563 174.600 0.064 0.000 1.345 22 S CA 0.160 58.271 58.200 -0.148 0.000 1.031 22 S CB 0.529 63.762 63.200 0.055 0.000 0.892 22 S HN 0.830 nan 8.310 nan 0.000 0.529 23 N N 1.322 120.104 118.700 0.137 0.000 2.069 23 N HA -0.187 4.553 4.740 0.000 0.000 0.196 23 N C 1.588 177.183 175.510 0.142 0.000 1.024 23 N CA 2.013 55.173 53.050 0.183 0.000 0.869 23 N CB -0.632 37.936 38.487 0.135 0.000 1.035 23 N HN 0.682 nan 8.380 nan 0.000 0.434 24 I N 0.714 121.352 120.570 0.113 0.000 2.335 24 I HA -0.223 3.947 4.170 0.000 0.000 0.251 24 I C 2.159 178.334 176.117 0.096 0.000 1.129 24 I CA 1.037 62.395 61.300 0.098 0.000 1.402 24 I CB -0.166 37.890 38.000 0.093 0.000 1.069 24 I HN 0.133 nan 8.210 nan 0.000 0.424 25 R N 0.192 120.763 120.500 0.118 0.000 2.223 25 R HA 0.104 4.444 4.340 0.000 0.000 0.198 25 R C 0.647 176.998 176.300 0.085 0.000 0.984 25 R CA -0.012 56.168 56.100 0.133 0.000 1.018 25 R CB -0.326 30.136 30.300 0.269 0.000 0.945 25 R HN 0.187 nan 8.270 nan 0.000 0.479 26 F N 2.105 121.980 119.950 -0.125 0.000 2.578 26 F HA 0.019 4.547 4.527 0.000 0.000 0.376 26 F C 0.217 175.916 175.800 -0.167 0.000 1.085 26 F CA 0.294 58.129 58.000 -0.274 0.000 1.260 26 F CB 0.663 39.240 39.000 -0.705 0.000 1.095 26 F HN -0.223 nan 8.300 nan 0.000 0.573 27 S N 4.891 119.964 115.700 -1.046 0.000 2.677 27 S HA 0.635 5.105 4.470 0.000 0.000 0.283 27 S C 0.292 174.276 174.600 -1.026 0.000 1.159 27 S CA -0.220 57.516 58.200 -0.772 0.000 1.001 27 S CB 1.246 64.226 63.200 -0.366 0.000 1.032 27 S HN 0.997 nan 8.310 nan 0.000 0.487 28 A N 4.374 126.751 122.820 -0.738 0.000 1.968 28 A HA 0.101 4.421 4.320 0.000 0.000 0.217 28 A C 1.859 179.297 177.584 -0.245 0.000 1.169 28 A CA 1.576 53.371 52.037 -0.404 0.000 0.638 28 A CB -0.723 18.255 19.000 -0.036 0.000 0.812 28 A HN 0.842 nan 8.150 nan 0.000 0.446 29 V N -0.171 119.615 119.914 -0.214 0.000 2.358 29 V HA -0.165 3.956 4.120 0.000 0.000 0.246 29 V C 2.753 178.752 176.094 -0.158 0.000 1.047 29 V CA 1.977 64.191 62.300 -0.144 0.000 1.035 29 V CB -1.245 30.510 31.823 -0.114 0.000 0.658 29 V HN 0.594 nan 8.190 nan 0.000 0.452 30 G N -0.173 108.502 108.800 -0.208 0.000 2.484 30 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 30 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 30 G C 0.715 175.496 174.900 -0.199 0.000 1.130 30 G CA 0.052 45.038 45.100 -0.189 0.000 0.784 30 G HN 0.418 nan 8.290 nan 0.000 0.543 31 L N 1.018 122.101 121.223 -0.234 0.000 2.477 31 L HA 0.408 4.748 4.340 0.000 0.000 0.272 31 L C -0.179 176.623 176.870 -0.114 0.000 1.157 31 L CA -0.260 54.472 54.840 -0.180 0.000 0.889 31 L CB 0.606 42.594 42.059 -0.118 0.000 1.158 31 L HN 0.142 nan 8.230 nan 0.000 0.473 32 E N 5.403 125.526 120.200 -0.129 0.000 2.292 32 E HA 0.521 4.871 4.350 0.000 0.000 0.272 32 E C -1.657 174.949 176.600 0.009 0.000 0.881 32 E CA -0.693 55.674 56.400 -0.055 0.000 0.754 32 E CB 1.645 31.297 29.700 -0.079 0.000 1.201 32 E HN 0.696 nan 8.360 nan 0.000 0.425 33 I N 4.891 125.497 120.570 0.061 0.000 2.569 33 I HA 0.429 4.600 4.170 0.000 0.000 0.290 33 I C -0.850 175.311 176.117 0.074 0.000 1.088 33 I CA -0.531 60.835 61.300 0.110 0.000 1.047 33 I CB 1.881 39.960 38.000 0.132 0.000 1.237 33 I HN 0.461 nan 8.210 nan 0.000 0.421 34 I N 7.071 127.690 120.570 0.082 0.000 2.499 34 I HA 0.480 4.651 4.170 0.000 0.000 0.288 34 I C -0.890 175.256 176.117 0.049 0.000 1.048 34 I CA -0.422 60.915 61.300 0.061 0.000 1.062 34 I CB 2.087 40.134 38.000 0.079 0.000 1.238 34 I HN 0.333 nan 8.210 nan 0.000 0.426 35 I N 5.967 126.553 120.570 0.028 0.000 2.406 35 I HA 0.399 4.570 4.170 0.000 0.000 0.290 35 I C -0.668 175.460 176.117 0.019 0.000 0.999 35 I CA -0.366 60.941 61.300 0.012 0.000 1.124 35 I CB 1.639 39.629 38.000 -0.017 0.000 1.289 35 I HN 0.506 nan 8.210 nan 0.000 0.441 36 Q N 6.185 126.003 119.800 0.030 0.000 2.589 36 Q HA 0.293 4.633 4.340 0.000 0.000 0.245 36 Q C -0.377 175.650 176.000 0.044 0.000 0.931 36 Q CA -0.426 55.399 55.803 0.036 0.000 0.730 36 Q CB 1.898 30.663 28.738 0.045 0.000 1.315 36 Q HN 0.729 nan 8.270 nan 0.000 0.469 37 E N 0.360 120.582 120.200 0.036 0.000 3.302 37 E HA -0.333 4.018 4.350 0.000 0.000 0.430 37 E C 0.100 176.740 176.600 0.066 0.000 1.543 37 E CA 1.961 58.390 56.400 0.048 0.000 1.197 37 E CB -0.927 28.803 29.700 0.050 0.000 1.429 37 E HN 0.728 nan 8.360 nan 0.000 0.455 41 I N 5.416 126.012 120.570 0.044 0.000 2.377 41 I HA 0.445 4.615 4.170 0.000 0.000 0.293 41 I C -0.861 175.287 176.117 0.051 0.000 0.987 41 I CA -0.514 60.781 61.300 -0.008 0.000 1.185 41 I CB 1.516 39.568 38.000 0.087 0.000 1.341 41 I HN 0.386 nan 8.210 nan 0.000 0.455 42 F N 6.531 126.317 119.950 -0.274 0.000 2.493 42 F HA 0.531 5.058 4.527 0.000 0.000 0.329 42 F C -0.797 174.883 175.800 -0.200 0.000 1.126 42 F CA -0.215 57.687 58.000 -0.164 0.000 0.937 42 F CB 1.136 40.023 39.000 -0.188 0.000 1.146 42 F HN 0.421 nan 8.300 nan 0.000 0.442 43 H N 6.992 125.587 119.070 -0.792 0.000 2.637 43 H HA 0.621 5.178 4.556 0.001 0.000 0.363 43 H C -1.587 173.223 175.328 -0.863 0.000 1.131 43 H CA -0.962 54.727 56.048 -0.598 0.000 1.183 43 H CB 2.624 32.272 29.762 -0.190 0.000 1.637 43 H HN 0.574 nan 8.280 nan 0.000 0.531 44 L N 2.766 123.763 121.223 -0.376 0.000 2.491 44 L HA 0.091 4.432 4.340 0.000 0.000 0.260 44 L C -0.217 176.674 176.870 0.034 0.000 1.200 44 L CA -0.167 54.575 54.840 -0.162 0.000 0.882 44 L CB 0.731 42.734 42.059 -0.093 0.000 1.058 44 L HN 0.610 nan 8.230 nan 0.000 0.487 45 S N 4.380 120.072 115.700 -0.013 0.000 2.593 45 S HA 0.187 4.657 4.470 0.000 0.000 0.300 45 S C -1.164 173.385 174.600 -0.085 0.000 1.267 45 S CA -0.101 58.079 58.200 -0.034 0.000 1.065 45 S CB 0.563 63.735 63.200 -0.047 0.000 0.807 45 S HN 0.612 nan 8.310 nan 0.000 0.499 46 P HA 0.146 nan 4.420 nan 0.000 0.257 46 P C -0.746 176.416 177.300 -0.230 0.000 1.281 46 P CA 0.061 63.008 63.100 -0.255 0.000 0.826 46 P CB -0.087 31.404 31.700 -0.348 0.000 1.237 47 Y N 0.291 120.656 120.300 0.109 0.000 2.301 47 Y HA 0.423 4.973 4.550 0.000 0.000 0.325 47 Y C 0.252 176.280 175.900 0.212 0.000 1.203 47 Y CA -0.241 57.976 58.100 0.195 0.000 1.255 47 Y CB 0.542 39.184 38.460 0.303 0.000 1.232 47 Y HN -0.097 nan 8.280 nan 0.000 0.501 48 Y N 2.394 122.848 120.300 0.257 0.000 2.482 48 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 48 Y C -2.159 173.815 175.900 0.123 0.000 1.091 48 Y CA -1.331 56.804 58.100 0.059 0.000 1.027 48 Y CB 1.112 39.521 38.460 -0.085 0.000 1.306 48 Y HN 0.551 nan 8.280 nan 0.000 0.446 49 L N 5.920 126.863 121.223 -0.467 0.000 2.388 49 L HA 0.685 5.026 4.340 0.000 0.000 0.264 49 L C -0.960 175.398 176.870 -0.854 0.000 0.998 49 L CA -1.041 53.470 54.840 -0.548 0.000 0.817 49 L CB 2.591 44.395 42.059 -0.424 0.000 1.338 49 L HN 0.646 nan 8.230 nan 0.000 0.414 50 R N 2.911 123.061 120.500 -0.584 0.000 2.468 50 R HA 0.615 4.955 4.340 0.000 0.000 0.302 50 R C -1.897 174.285 176.300 -0.197 0.000 1.041 50 R CA -0.446 55.449 56.100 -0.343 0.000 0.899 50 R CB 0.957 31.138 30.300 -0.200 0.000 1.167 50 R HN 0.594 nan 8.270 nan 0.000 0.483 51 L N 4.301 125.434 121.223 -0.150 0.000 2.296 51 L HA 0.579 4.920 4.340 0.000 0.000 0.286 51 L C 0.080 176.905 176.870 -0.074 0.000 1.023 51 L CA -0.852 53.882 54.840 -0.178 0.000 0.812 51 L CB 1.817 43.742 42.059 -0.223 0.000 1.223 51 L HN 0.466 nan 8.230 nan 0.000 0.421 52 R N 2.357 122.758 120.500 -0.165 0.000 2.474 52 R HA 0.656 4.997 4.340 0.000 0.000 0.295 52 R C -1.478 174.688 176.300 -0.224 0.000 0.980 52 R CA -0.365 55.712 56.100 -0.039 0.000 0.934 52 R CB 1.167 31.454 30.300 -0.022 0.000 1.101 52 R HN 0.356 nan 8.270 nan 0.000 0.469 53 F N 3.812 123.787 119.950 0.042 0.000 2.538 53 F HA 0.421 4.948 4.527 0.001 0.000 0.325 53 F C -1.341 174.421 175.800 -0.064 0.000 1.066 53 F CA -2.246 55.801 58.000 0.078 0.000 0.946 53 F CB 2.013 41.168 39.000 0.258 0.000 1.199 53 F HN 0.516 nan 8.300 nan 0.000 0.473 54 P HA -0.118 nan 4.420 nan 0.000 0.215 54 P C -0.093 176.793 177.300 -0.690 0.000 1.153 54 P CA 1.783 64.600 63.100 -0.471 0.000 0.853 54 P CB 0.143 31.405 31.700 -0.730 0.000 0.788 55 H N -2.074 116.743 119.070 -0.422 0.000 2.995 55 H HA 0.392 4.948 4.556 0.001 0.000 0.305 55 H C 0.271 175.574 175.328 -0.041 0.000 1.510 55 H CA -0.752 55.072 56.048 -0.374 0.000 1.376 55 H CB 0.543 29.881 29.762 -0.707 0.000 1.918 55 H HN -0.065 nan 8.280 nan 0.000 0.709 56 E N 0.478 120.782 120.200 0.174 0.000 2.280 56 E HA 0.490 4.840 4.350 0.000 0.000 0.261 56 E C -0.427 176.283 176.600 0.183 0.000 1.088 56 E CA -0.562 55.933 56.400 0.158 0.000 0.915 56 E CB 1.546 31.301 29.700 0.091 0.000 1.141 56 E HN 0.211 nan 8.360 nan 0.000 0.433 57 L N 1.358 122.625 121.223 0.073 0.000 2.376 57 L HA 0.543 4.884 4.340 0.000 0.000 0.258 57 L C -1.021 175.848 176.870 -0.002 0.000 1.013 57 L CA -1.068 53.771 54.840 -0.002 0.000 0.822 57 L CB 1.879 43.865 42.059 -0.122 0.000 1.388 57 L HN 0.407 nan 8.230 nan 0.000 0.413 58 I N 0.935 121.497 120.570 -0.013 0.000 2.466 58 I HA 0.298 4.469 4.170 0.000 0.000 0.289 58 I C -0.906 175.204 176.117 -0.011 0.000 1.026 58 I CA -0.092 61.206 61.300 -0.003 0.000 1.078 58 I CB 1.721 39.726 38.000 0.008 0.000 1.249 58 I HN 0.432 nan 8.210 nan 0.000 0.429 59 D N 5.754 126.149 120.400 -0.008 0.000 2.393 59 D HA 0.297 4.938 4.640 0.000 0.000 0.232 59 D C -0.593 175.707 176.300 0.000 0.000 1.192 59 D CA 0.040 54.035 54.000 -0.009 0.000 0.882 59 D CB 0.432 41.228 40.800 -0.007 0.000 1.038 59 D HN 0.599 nan 8.370 nan 0.000 0.499 60 D N 0.629 121.032 120.400 0.004 0.000 2.831 60 D HA 0.149 4.790 4.640 0.000 0.000 0.240 60 D C 1.046 177.350 176.300 0.007 0.000 1.183 60 D CA -0.482 53.524 54.000 0.010 0.000 1.079 60 D CB -0.053 40.759 40.800 0.020 0.000 1.262 60 D HN 0.298 nan 8.370 nan 0.000 0.634 61 E N -0.459 119.749 120.200 0.014 0.000 2.371 61 E HA -0.013 4.337 4.350 0.000 0.000 0.194 61 E C 1.729 178.331 176.600 0.003 0.000 1.012 61 E CA 0.108 56.512 56.400 0.007 0.000 0.860 61 E CB -0.123 29.584 29.700 0.013 0.000 0.811 61 E HN 0.248 nan 8.360 nan 0.000 0.502 62 R N 1.661 122.178 120.500 0.028 0.000 2.193 62 R HA -0.028 4.312 4.340 0.000 0.000 0.229 62 R C 1.094 177.331 176.300 -0.105 0.000 1.110 62 R CA 0.964 57.087 56.100 0.038 0.000 0.988 62 R CB -0.115 30.317 30.300 0.219 0.000 0.871 62 R HN 0.192 nan 8.270 nan 0.000 0.458 63 S N 0.254 115.899 115.700 -0.091 0.000 2.565 63 S HA 0.224 4.695 4.470 0.000 0.000 0.276 63 S C 0.006 174.520 174.600 -0.142 0.000 1.326 63 S CA -0.671 57.434 58.200 -0.158 0.000 1.045 63 S CB 1.909 65.049 63.200 -0.100 0.000 0.918 63 S HN -0.027 nan 8.310 nan 0.000 0.505 64 T N 1.068 115.517 114.554 -0.176 0.000 2.930 64 T HA 0.820 5.170 4.350 0.000 0.000 0.290 64 T C -0.639 174.024 174.700 -0.061 0.000 1.052 64 T CA -0.716 61.315 62.100 -0.114 0.000 1.017 64 T CB 1.691 70.475 68.868 -0.140 0.000 1.137 64 T HN 1.226 nan 8.240 nan 0.000 0.511 65 A N 2.113 124.925 122.820 -0.012 0.000 2.611 65 A HA 0.599 4.919 4.320 0.000 0.000 0.282 65 A C -0.948 176.675 177.584 0.066 0.000 1.114 65 A CA -0.810 51.250 52.037 0.038 0.000 0.800 65 A CB 0.804 19.843 19.000 0.064 0.000 1.325 65 A HN 0.698 nan 8.150 nan 0.000 0.411 66 Q N 0.780 120.617 119.800 0.063 0.000 2.394 66 Q HA 0.510 4.850 4.340 0.000 0.000 0.273 66 Q C -1.662 174.386 176.000 0.080 0.000 1.089 66 Q CA -0.890 54.951 55.803 0.063 0.000 0.812 66 Q CB 2.776 31.520 28.738 0.010 0.000 1.353 66 Q HN 0.675 nan 8.270 nan 0.000 0.438 67 Y N 1.929 122.149 120.300 -0.134 0.000 2.342 67 Y HA 0.155 4.705 4.550 0.000 0.000 0.338 67 Y C -0.753 174.979 175.900 -0.280 0.000 0.965 67 Y CA -1.033 56.872 58.100 -0.325 0.000 1.159 67 Y CB 0.982 38.908 38.460 -0.891 0.000 1.157 67 Y HN 0.590 nan 8.280 nan 0.000 0.486 68 D N 3.832 123.834 120.400 -0.662 0.000 2.336 68 D HA 0.056 4.696 4.640 0.000 0.000 0.249 68 D C 0.354 176.048 176.300 -1.010 0.000 1.213 68 D CA 0.337 53.964 54.000 -0.623 0.000 0.870 68 D CB 1.591 42.184 40.800 -0.346 0.000 1.076 68 D HN 0.733 nan 8.370 nan 0.000 0.483 69 S N 3.495 118.730 115.700 -0.775 0.000 2.428 69 S HA -0.095 4.375 4.470 0.000 0.000 0.230 69 S C 1.628 176.030 174.600 -0.330 0.000 1.014 69 S CA 0.621 58.462 58.200 -0.598 0.000 0.957 69 S CB 0.276 63.331 63.200 -0.242 0.000 0.784 69 S HN 0.508 nan 8.310 nan 0.000 0.499 70 K N 0.990 121.237 120.400 -0.255 0.000 1.975 70 K HA -0.083 4.237 4.320 0.000 0.000 0.210 70 K C 1.287 177.815 176.600 -0.120 0.000 1.041 70 K CA 1.649 57.852 56.287 -0.140 0.000 0.942 70 K CB -0.188 32.247 32.500 -0.108 0.000 0.729 70 K HN 0.077 nan 8.250 nan 0.000 0.439 71 D N 1.148 121.464 120.400 -0.139 0.000 2.351 71 D HA -0.105 4.535 4.640 0.000 0.000 0.216 71 D C -0.396 175.869 176.300 -0.059 0.000 0.968 71 D CA 0.769 54.725 54.000 -0.073 0.000 0.899 71 D CB -0.071 40.682 40.800 -0.078 0.000 0.907 71 D HN 0.296 nan 8.370 nan 0.000 0.514 72 E N -0.800 119.263 120.200 -0.228 0.000 2.360 72 E HA -0.218 4.133 4.350 0.000 0.000 0.238 72 E C -0.328 176.124 176.600 -0.246 0.000 1.186 72 E CA 0.293 56.526 56.400 -0.279 0.000 0.719 72 E CB -2.009 27.582 29.700 -0.181 0.000 1.236 72 E HN 0.514 nan 8.360 nan 0.000 0.386 73 C N -1.857 117.306 119.300 -0.229 0.000 2.889 73 C HA 0.829 5.289 4.460 0.000 0.000 0.307 73 C C 0.135 175.145 174.990 0.033 0.000 1.251 73 C CA -1.129 57.865 59.018 -0.039 0.000 1.593 73 C CB 1.387 29.139 27.740 0.020 0.000 2.104 73 C HN 0.291 nan 8.230 nan 0.000 0.476 74 I N 2.689 123.336 120.570 0.128 0.000 2.392 74 I HA 0.364 4.535 4.170 0.000 0.000 0.295 74 I C -0.369 175.785 176.117 0.062 0.000 0.985 74 I CA -0.179 61.218 61.300 0.162 0.000 1.221 74 I CB 1.170 39.291 38.000 0.202 0.000 1.366 74 I HN 0.739 nan 8.210 nan 0.000 0.467 75 N N 4.897 123.628 118.700 0.052 0.000 2.443 75 N HA 0.481 5.221 4.740 0.000 0.000 0.269 75 N C -1.184 174.344 175.510 0.030 0.000 0.985 75 N CA -0.499 52.574 53.050 0.038 0.000 0.921 75 N CB 2.168 40.672 38.487 0.029 0.000 1.195 75 N HN 0.200 nan 8.380 nan 0.000 0.492 76 V N 1.877 121.799 119.914 0.014 0.000 2.547 76 V HA 0.468 4.588 4.120 0.000 0.000 0.299 76 V C -0.023 176.009 176.094 -0.103 0.000 1.040 76 V CA -0.654 61.628 62.300 -0.030 0.000 0.913 76 V CB 1.732 33.541 31.823 -0.023 0.000 0.992 76 V HN 0.567 nan 8.190 nan 0.000 0.449 77 K N 2.743 123.018 120.400 -0.208 0.000 2.443 77 K HA 0.808 5.128 4.320 0.000 0.000 0.252 77 K C -2.025 174.338 176.600 -0.396 0.000 0.933 77 K CA -0.407 55.616 56.287 -0.441 0.000 0.792 77 K CB 2.253 34.416 32.500 -0.562 0.000 1.185 77 K HN 0.515 nan 8.250 nan 0.000 0.425 78 V N 1.832 121.524 119.914 -0.370 0.000 2.888 78 V HA 0.543 4.664 4.120 0.000 0.000 0.309 78 V C -0.649 175.421 176.094 -0.040 0.000 1.114 78 V CA -1.174 61.008 62.300 -0.197 0.000 0.940 78 V CB 1.775 33.473 31.823 -0.207 0.000 1.021 78 V HN 0.929 nan 8.190 nan 0.000 0.426 79 A N 3.360 126.234 122.820 0.090 0.000 2.331 79 A HA 0.579 4.899 4.320 0.000 0.000 0.283 79 A C 0.187 177.747 177.584 -0.040 0.000 1.142 79 A CA -0.500 51.615 52.037 0.130 0.000 0.812 79 A CB 0.231 19.320 19.000 0.149 0.000 1.074 79 A HN 0.813 nan 8.150 nan 0.000 0.497 80 K N 2.199 122.544 120.400 -0.091 0.000 2.401 80 K HA 0.066 4.387 4.320 0.000 0.000 0.278 80 K C 0.836 177.453 176.600 0.029 0.000 1.018 80 K CA -0.512 55.772 56.287 -0.004 0.000 0.981 80 K CB 0.676 33.215 32.500 0.065 0.000 0.933 80 K HN 0.606 nan 8.250 nan 0.000 0.477 81 L N 3.481 124.747 121.223 0.072 0.000 1.978 81 L HA -0.250 4.090 4.340 0.000 0.000 0.218 81 L C -0.200 176.686 176.870 0.027 0.000 1.075 81 L CA 2.057 56.924 54.840 0.044 0.000 0.767 81 L CB -0.492 41.600 42.059 0.055 0.000 0.890 81 L HN 0.636 nan 8.230 nan 0.000 0.434 82 N N 0.172 118.897 118.700 0.043 0.000 2.469 82 N HA 0.190 4.931 4.740 0.000 0.000 0.253 82 N C -0.752 174.772 175.510 0.023 0.000 0.970 82 N CA -0.454 52.605 53.050 0.014 0.000 0.940 82 N CB 1.053 39.532 38.487 -0.013 0.000 1.128 82 N HN 0.142 nan 8.380 nan 0.000 0.503 83 K N 1.833 122.227 120.400 -0.011 0.000 2.397 83 K HA -0.060 4.260 4.320 0.000 0.000 0.265 83 K C 0.352 176.957 176.600 0.008 0.000 0.982 83 K CA 0.187 56.458 56.287 -0.027 0.000 0.931 83 K CB 0.327 32.791 32.500 -0.060 0.000 0.943 83 K HN 0.618 nan 8.250 nan 0.000 0.501 84 N N 0.363 119.076 118.700 0.023 0.000 2.885 84 N HA -0.267 4.473 4.740 0.000 0.000 0.215 84 N C -0.556 175.026 175.510 0.120 0.000 0.893 84 N CA 1.612 54.698 53.050 0.060 0.000 1.147 84 N CB -0.923 37.582 38.487 0.031 0.000 0.967 84 N HN 0.827 nan 8.380 nan 0.000 0.601 85 E N 1.080 121.345 120.200 0.107 0.000 2.614 85 E HA -0.092 4.258 4.350 0.000 0.000 0.245 85 E C -0.298 176.486 176.600 0.306 0.000 1.039 85 E CA 0.014 56.478 56.400 0.107 0.000 0.948 85 E CB 0.016 29.708 29.700 -0.014 0.000 0.937 85 E HN 0.176 nan 8.360 nan 0.000 0.498 86 Y N 5.204 125.601 120.300 0.163 0.000 2.425 86 Y HA 0.151 4.701 4.550 0.000 0.000 0.331 86 Y C -0.837 175.314 175.900 0.417 0.000 1.157 86 Y CA -0.113 58.152 58.100 0.275 0.000 1.372 86 Y CB 0.356 38.915 38.460 0.166 0.000 1.253 86 Y HN 0.401 nan 8.280 nan 0.000 0.536 87 F N 3.996 123.670 119.950 -0.459 0.000 2.410 87 F HA 0.303 4.830 4.527 0.000 0.000 0.349 87 F C -0.093 175.403 175.800 -0.507 0.000 1.117 87 F CA -0.955 56.887 58.000 -0.263 0.000 1.104 87 F CB 1.041 39.982 39.000 -0.098 0.000 1.122 87 F HN 0.436 nan 8.300 nan 0.000 0.483 88 E N 2.551 122.687 120.200 -0.108 0.000 2.229 88 E HA 0.275 4.625 4.350 0.000 0.000 0.283 88 E C -0.846 175.751 176.600 -0.004 0.000 1.030 88 E CA -0.201 56.194 56.400 -0.008 0.000 0.836 88 E CB 0.200 29.919 29.700 0.033 0.000 1.068 88 E HN 0.361 nan 8.360 nan 0.000 0.401 89 D N 2.005 122.427 120.400 0.036 0.000 3.241 89 D HA -0.168 4.473 4.640 0.000 0.000 0.248 89 D C -1.052 175.256 176.300 0.013 0.000 1.093 89 D CA 0.609 54.625 54.000 0.025 0.000 0.940 89 D CB -0.764 40.039 40.800 0.005 0.000 0.980 89 D HN 0.358 nan 8.370 nan 0.000 0.421 90 L N 0.842 122.082 121.223 0.029 0.000 2.309 90 L HA 0.636 4.977 4.340 0.000 0.000 0.282 90 L C 0.525 177.407 176.870 0.020 0.000 1.036 90 L CA -0.295 54.567 54.840 0.037 0.000 0.806 90 L CB 1.864 43.964 42.059 0.069 0.000 1.220 90 L HN 0.114 nan 8.230 nan 0.000 0.429 91 D N 0.000 120.396 120.400 -0.006 0.000 6.856 91 D HA 0.000 4.640 4.640 0.000 0.000 0.175 91 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 91 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 91 D HN 0.000 nan 8.370 nan 0.000 0.683