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 1ct1_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LARKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 P HA 0.328 nan 4.420 nan 0.000 0.266 2 P C -0.283 177.018 177.300 0.001 0.000 1.195 2 P CA 0.190 63.290 63.100 0.001 0.000 0.768 2 P CB 0.972 32.677 31.700 0.008 0.000 0.838 3 Q N 0.817 120.616 119.800 -0.003 0.000 2.391 3 Q HA 0.017 4.357 4.340 0.000 0.000 0.211 3 Q C 0.342 176.339 176.000 -0.005 0.000 0.908 3 Q CA 0.498 56.299 55.803 -0.003 0.000 0.920 3 Q CB 0.187 28.922 28.738 -0.005 0.000 1.056 3 Q HN 0.688 nan 8.270 nan 0.000 0.523 4 N N -1.692 117.004 118.700 -0.007 0.000 2.697 4 N HA 0.180 4.920 4.740 0.000 0.000 0.272 4 N C 0.124 175.626 175.510 -0.013 0.000 1.381 4 N CA -0.656 52.388 53.050 -0.011 0.000 0.797 4 N CB 0.458 38.937 38.487 -0.013 0.000 1.523 4 N HN -0.125 nan 8.380 nan 0.000 0.518 5 I N -0.470 120.087 120.570 -0.022 0.000 2.286 5 I HA -0.240 3.931 4.170 0.000 0.000 0.248 5 I C 1.060 177.158 176.117 -0.032 0.000 1.115 5 I CA 1.525 62.806 61.300 -0.032 0.000 1.392 5 I CB -0.149 37.824 38.000 -0.045 0.000 1.065 5 I HN 0.710 nan 8.210 nan 0.000 0.418 6 T N 0.714 115.251 114.554 -0.028 0.000 2.643 6 T HA -0.190 4.160 4.350 0.000 0.000 0.264 6 T C 1.468 176.158 174.700 -0.017 0.000 1.045 6 T CA 1.799 63.882 62.100 -0.027 0.000 1.155 6 T CB -0.374 68.478 68.868 -0.026 0.000 0.863 6 T HN 0.399 nan 8.240 nan 0.000 0.420 7 D N 1.028 121.421 120.400 -0.012 0.000 2.123 7 D HA -0.055 4.585 4.640 0.000 0.000 0.196 7 D C 2.099 178.401 176.300 0.003 0.000 0.992 7 D CA 0.633 54.628 54.000 -0.009 0.000 0.833 7 D CB -0.561 40.233 40.800 -0.009 0.000 0.954 7 D HN 0.251 nan 8.370 nan 0.000 0.455 8 L N 0.211 121.443 121.223 0.015 0.000 2.017 8 L HA -0.176 4.164 4.340 0.000 0.000 0.208 8 L C 2.528 179.461 176.870 0.105 0.000 1.073 8 L CA 1.335 56.210 54.840 0.057 0.000 0.745 8 L CB -0.253 41.834 42.059 0.046 0.000 0.894 8 L HN 0.097 nan 8.230 nan 0.000 0.432 9 c N 0.002 118.625 118.600 0.037 0.000 2.411 9 c HA -0.127 4.443 4.570 0.000 0.000 0.279 9 c C 2.988 177.121 174.090 0.072 0.000 1.288 9 c CA 0.788 57.130 56.329 0.023 0.000 1.764 9 c CB -1.145 41.334 42.510 -0.052 0.000 1.974 9 c HN 0.687 nan 8.230 nan 0.000 0.498 10 A N -0.361 122.478 122.820 0.031 0.000 2.172 10 A HA -0.114 4.206 4.320 0.000 0.000 0.216 10 A C 1.868 179.434 177.584 -0.029 0.000 1.154 10 A CA 1.262 53.303 52.037 0.007 0.000 0.701 10 A CB -0.531 18.462 19.000 -0.012 0.000 0.789 10 A HN 0.807 nan 8.150 nan 0.000 0.465 11 E N -1.689 118.478 120.200 -0.054 0.000 2.502 11 E HA 0.067 4.418 4.350 0.000 0.000 0.194 11 E C -0.887 175.369 176.600 -0.573 0.000 1.062 11 E CA 0.055 56.273 56.400 -0.303 0.000 0.867 11 E CB 0.042 29.501 29.700 -0.402 0.000 0.888 11 E HN 0.766 nan 8.360 nan 0.000 0.510 12 Y N -0.954 119.300 120.300 -0.076 0.000 2.602 12 Y HA 0.325 4.875 4.550 0.000 0.000 0.342 12 Y C 0.069 175.951 175.900 -0.030 0.000 1.029 12 Y CA -1.047 57.022 58.100 -0.051 0.000 1.080 12 Y CB 1.078 39.586 38.460 0.079 0.000 1.284 12 Y HN -0.103 nan 8.280 nan 0.000 0.485 13 H N 0.238 119.473 119.070 0.275 0.000 2.505 13 H HA 0.234 4.790 4.556 0.000 0.000 0.351 13 H C -0.277 175.193 175.328 0.237 0.000 1.151 13 H CA -0.208 55.953 56.048 0.188 0.000 1.339 13 H CB 0.468 30.315 29.762 0.141 0.000 1.483 13 H HN 0.702 nan 8.280 nan 0.000 0.558 14 N N -0.632 118.251 118.700 0.306 0.000 2.741 14 N HA -0.200 4.541 4.740 0.000 0.000 0.250 14 N C -0.697 174.931 175.510 0.196 0.000 1.115 14 N CA 0.966 54.153 53.050 0.228 0.000 0.724 14 N CB -1.063 37.576 38.487 0.253 0.000 1.090 14 N HN 0.689 nan 8.380 nan 0.000 0.558 15 T N -2.228 112.402 114.554 0.127 0.000 2.936 15 T HA 0.664 5.014 4.350 0.000 0.000 0.282 15 T C -0.224 174.463 174.700 -0.021 0.000 1.003 15 T CA -0.668 61.431 62.100 -0.001 0.000 1.005 15 T CB 2.568 71.390 68.868 -0.077 0.000 1.097 15 T HN 0.351 nan 8.240 nan 0.000 0.532 16 Q N 0.077 119.841 119.800 -0.061 0.000 2.545 16 Q HA 0.517 4.858 4.340 0.000 0.000 0.273 16 Q C -1.954 174.010 176.000 -0.061 0.000 0.975 16 Q CA -1.097 54.666 55.803 -0.066 0.000 0.876 16 Q CB 1.345 30.031 28.738 -0.088 0.000 1.472 16 Q HN 0.592 nan 8.270 nan 0.000 0.389 17 I N 2.249 122.762 120.570 -0.095 0.000 2.428 17 I HA 0.413 4.583 4.170 0.000 0.000 0.296 17 I C -0.352 175.679 176.117 -0.143 0.000 0.985 17 I CA -0.455 60.798 61.300 -0.078 0.000 1.260 17 I CB 1.337 39.292 38.000 -0.074 0.000 1.389 17 I HN 0.709 nan 8.210 nan 0.000 0.484 18 H N 3.779 122.802 119.070 -0.078 0.000 2.658 18 H HA 0.310 4.866 4.556 0.000 0.000 0.337 18 H C -0.667 174.589 175.328 -0.120 0.000 1.009 18 H CA -0.380 55.630 56.048 -0.063 0.000 1.231 18 H CB 2.061 31.797 29.762 -0.042 0.000 1.508 18 H HN 0.431 nan 8.280 nan 0.000 0.517 19 T N 5.005 119.557 114.554 -0.004 0.000 2.767 19 T HA 0.245 4.595 4.350 0.000 0.000 0.288 19 T C 1.490 176.151 174.700 -0.065 0.000 0.963 19 T CA -0.390 61.684 62.100 -0.045 0.000 1.019 19 T CB 0.980 69.826 68.868 -0.037 0.000 0.923 19 T HN 0.442 nan 8.240 nan 0.000 0.468 20 L N 2.129 123.273 121.223 -0.131 0.000 2.600 20 L HA 0.289 4.629 4.340 0.000 0.000 0.213 20 L C 0.723 177.543 176.870 -0.082 0.000 1.045 20 L CA -0.297 54.427 54.840 -0.193 0.000 0.863 20 L CB -0.018 41.714 42.059 -0.544 0.000 1.189 20 L HN 0.544 nan 8.230 nan 0.000 0.484 21 N N 2.162 120.834 118.700 -0.046 0.000 2.707 21 N HA -0.217 4.523 4.740 0.000 0.000 0.253 21 N C -0.690 174.851 175.510 0.051 0.000 0.998 21 N CA 1.283 54.337 53.050 0.007 0.000 0.751 21 N CB -0.975 37.514 38.487 0.003 0.000 0.920 21 N HN 0.470 nan 8.380 nan 0.000 0.539 22 D N -0.580 119.885 120.400 0.108 0.000 2.615 22 D HA 0.309 4.949 4.640 0.000 0.000 0.267 22 D C -0.849 175.641 176.300 0.317 0.000 1.236 22 D CA -0.708 53.409 54.000 0.195 0.000 0.839 22 D CB 1.089 42.029 40.800 0.234 0.000 1.380 22 D HN 0.181 nan 8.370 nan 0.000 0.433 23 K N 1.089 121.651 120.400 0.270 0.000 2.098 23 K HA 0.490 4.810 4.320 0.000 0.000 0.257 23 K C -0.026 176.680 176.600 0.176 0.000 0.999 23 K CA -0.677 55.736 56.287 0.210 0.000 0.924 23 K CB 0.960 33.516 32.500 0.092 0.000 1.028 23 K HN 0.420 nan 8.250 nan 0.000 0.466 24 I N 2.898 123.462 120.570 -0.011 0.000 2.683 24 I HA -0.086 4.084 4.170 0.000 0.000 0.286 24 I C 0.855 176.993 176.117 0.035 0.000 1.175 24 I CA -0.100 61.010 61.300 -0.317 0.000 1.429 24 I CB 0.151 38.107 38.000 -0.074 0.000 1.371 24 I HN 0.694 nan 8.210 nan 0.000 0.569 25 F N 5.176 125.021 119.950 -0.173 0.000 2.219 25 F HA 0.010 4.537 4.527 0.000 0.000 0.294 25 F C 1.235 177.107 175.800 0.121 0.000 1.086 25 F CA 0.485 58.505 58.000 0.033 0.000 1.330 25 F CB 0.298 39.306 39.000 0.013 0.000 1.047 25 F HN 0.537 nan 8.300 nan 0.000 0.495 26 S N -1.519 114.125 115.700 -0.094 0.000 2.556 26 S HA 0.449 4.919 4.470 0.000 0.000 0.271 26 S C -1.646 172.760 174.600 -0.323 0.000 1.135 26 S CA -0.623 57.403 58.200 -0.289 0.000 0.858 26 S CB 1.904 64.999 63.200 -0.176 0.000 1.114 26 S HN 0.188 nan 8.310 nan 0.000 0.468 27 Y N 0.897 120.790 120.300 -0.678 0.000 2.373 27 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 27 Y C -1.079 174.620 175.900 -0.334 0.000 0.979 27 Y CA -0.158 57.621 58.100 -0.535 0.000 1.080 27 Y CB 2.138 40.116 38.460 -0.804 0.000 1.190 27 Y HN 0.880 nan 8.280 nan 0.000 0.446 28 T N 6.178 120.256 114.554 -0.793 0.000 2.848 28 T HA 0.347 4.697 4.350 0.000 0.000 0.285 28 T C -1.419 172.861 174.700 -0.700 0.000 0.995 28 T CA -0.797 60.963 62.100 -0.567 0.000 0.970 28 T CB 1.519 70.203 68.868 -0.307 0.000 0.976 28 T HN 0.684 nan 8.240 nan 0.000 0.441 29 E N 1.612 121.547 120.200 -0.442 0.000 2.248 29 E HA 0.597 4.947 4.350 0.000 0.000 0.267 29 E C -1.294 175.225 176.600 -0.135 0.000 0.877 29 E CA -0.608 55.623 56.400 -0.280 0.000 0.759 29 E CB 1.542 31.164 29.700 -0.129 0.000 1.182 29 E HN 0.526 nan 8.360 nan 0.000 0.418 30 S N 4.320 119.962 115.700 -0.097 0.000 2.526 30 S HA 0.360 4.830 4.470 0.000 0.000 0.293 30 S C 0.061 174.641 174.600 -0.034 0.000 1.092 30 S CA -0.854 57.310 58.200 -0.060 0.000 0.980 30 S CB 1.086 64.250 63.200 -0.060 0.000 1.048 30 S HN 0.616 nan 8.310 nan 0.000 0.483 31 L N 2.386 123.595 121.223 -0.024 0.000 2.906 31 L HA 0.662 5.002 4.340 0.000 0.000 0.255 31 L C 0.417 177.280 176.870 -0.012 0.000 1.166 31 L CA -0.420 54.413 54.840 -0.013 0.000 0.977 31 L CB -0.472 41.583 42.059 -0.007 0.000 1.313 31 L HN 0.617 nan 8.230 nan 0.000 0.549 32 A N 1.602 124.413 122.820 -0.016 0.000 2.425 32 A HA 0.275 4.595 4.320 0.000 0.000 0.249 32 A C 0.429 178.007 177.584 -0.010 0.000 1.084 32 A CA -0.360 51.669 52.037 -0.013 0.000 0.781 32 A CB 0.168 19.158 19.000 -0.016 0.000 1.019 32 A HN 0.558 nan 8.150 nan 0.000 0.490 33 R N 1.288 121.784 120.500 -0.007 0.000 2.504 33 R HA 0.060 4.400 4.340 0.000 0.000 0.291 33 R C 0.176 176.473 176.300 -0.005 0.000 0.974 33 R CA 1.042 57.139 56.100 -0.005 0.000 1.077 33 R CB -0.313 29.985 30.300 -0.004 0.000 0.926 33 R HN 0.831 nan 8.270 nan 0.000 0.407 34 K N 2.285 122.684 120.400 -0.002 0.000 3.391 34 K HA -0.190 4.131 4.320 0.000 0.000 0.307 34 K C -0.225 176.374 176.600 -0.002 0.000 1.304 34 K CA 1.116 57.403 56.287 -0.000 0.000 0.904 34 K CB -0.478 32.021 32.500 -0.001 0.000 1.293 34 K HN 0.612 nan 8.250 nan 0.000 0.470 35 R N 0.540 121.036 120.500 -0.006 0.000 2.599 35 R HA 0.089 4.429 4.340 0.000 0.000 0.451 35 R C -1.031 175.260 176.300 -0.015 0.000 0.988 35 R CA -0.146 55.947 56.100 -0.012 0.000 1.085 35 R CB 0.536 30.825 30.300 -0.017 0.000 1.452 35 R HN 0.172 nan 8.270 nan 0.000 0.596 36 E N 2.381 122.575 120.200 -0.009 0.000 1.865 36 E HA 0.225 4.575 4.350 0.000 0.000 0.269 36 E C 0.612 177.206 176.600 -0.010 0.000 1.177 36 E CA 0.155 56.549 56.400 -0.010 0.000 0.932 36 E CB 0.298 29.997 29.700 -0.003 0.000 1.066 36 E HN 0.261 nan 8.360 nan 0.000 0.405 37 M N -0.511 119.074 119.600 -0.024 0.000 3.331 37 M HA 0.863 5.344 4.480 0.000 0.000 0.281 37 M C -1.539 174.722 176.300 -0.066 0.000 1.338 37 M CA -1.296 53.989 55.300 -0.026 0.000 0.827 37 M CB 1.605 34.196 32.600 -0.015 0.000 1.674 37 M HN 0.141 nan 8.290 nan 0.000 0.477 38 A N 0.928 123.707 122.820 -0.069 0.000 2.435 38 A HA 0.950 5.270 4.320 0.000 0.000 0.304 38 A C -1.402 176.110 177.584 -0.121 0.000 1.064 38 A CA -0.770 51.170 52.037 -0.163 0.000 0.727 38 A CB 1.558 20.497 19.000 -0.101 0.000 1.284 38 A HN 0.806 nan 8.150 nan 0.000 0.415 39 I N 2.034 122.476 120.570 -0.214 0.000 2.569 39 I HA 0.495 4.665 4.170 0.000 0.000 0.290 39 I C -0.721 175.319 176.117 -0.128 0.000 1.088 39 I CA -0.499 60.734 61.300 -0.110 0.000 1.047 39 I CB 2.063 39.998 38.000 -0.108 0.000 1.237 39 I HN 0.743 nan 8.210 nan 0.000 0.421 40 I N 1.199 121.781 120.570 0.020 0.000 2.892 40 I HA 0.801 4.971 4.170 0.000 0.000 0.306 40 I C -0.685 175.485 176.117 0.089 0.000 1.078 40 I CA -0.422 60.896 61.300 0.030 0.000 1.032 40 I CB 2.481 40.535 38.000 0.091 0.000 1.229 40 I HN 0.336 nan 8.210 nan 0.000 0.435 41 T N 2.549 117.107 114.554 0.007 0.000 2.896 41 T HA 0.661 5.011 4.350 0.000 0.000 0.297 41 T C -1.188 173.503 174.700 -0.014 0.000 1.108 41 T CA -0.293 61.870 62.100 0.106 0.000 1.004 41 T CB 1.489 70.441 68.868 0.140 0.000 1.159 41 T HN 0.390 nan 8.240 nan 0.000 0.499 42 F N 0.996 121.089 119.950 0.238 0.000 2.561 42 F HA 0.506 5.033 4.527 0.000 0.000 0.321 42 F C 1.553 177.385 175.800 0.054 0.000 1.065 42 F CA -1.042 57.089 58.000 0.218 0.000 0.934 42 F CB 1.682 40.803 39.000 0.201 0.000 1.215 42 F HN 0.506 nan 8.300 nan 0.000 0.471 43 K N 1.161 121.621 120.400 0.100 0.000 2.144 43 K HA -0.292 4.028 4.320 0.000 0.000 0.209 43 K C 1.303 177.780 176.600 -0.205 0.000 1.047 43 K CA 2.416 58.507 56.287 -0.328 0.000 0.927 43 K CB -0.355 32.014 32.500 -0.218 0.000 0.716 43 K HN 0.843 nan 8.250 nan 0.000 0.454 44 N N -1.974 116.714 118.700 -0.019 0.000 2.571 44 N HA -0.018 4.722 4.740 0.000 0.000 0.189 44 N C 1.078 176.580 175.510 -0.014 0.000 1.154 44 N CA 0.694 53.736 53.050 -0.013 0.000 0.907 44 N CB 0.531 39.037 38.487 0.032 0.000 0.977 44 N HN 0.284 nan 8.380 nan 0.000 0.449 45 G N -0.217 108.581 108.800 -0.004 0.000 2.284 45 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 45 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 45 G C 0.299 175.193 174.900 -0.010 0.000 1.009 45 G CA -0.177 44.917 45.100 -0.010 0.000 0.625 45 G HN 0.724 nan 8.290 nan 0.000 0.501 46 A N 1.072 123.899 122.820 0.012 0.000 2.573 46 A HA 0.487 4.807 4.320 0.000 0.000 0.250 46 A C 0.672 178.138 177.584 -0.197 0.000 1.049 46 A CA 1.837 53.802 52.037 -0.121 0.000 0.767 46 A CB -0.076 18.926 19.000 0.004 0.000 0.965 46 A HN 0.983 nan 8.150 nan 0.000 0.514 47 T N 2.952 117.194 114.554 -0.519 0.000 2.829 47 T HA 0.686 5.036 4.350 0.000 0.000 0.280 47 T C -0.705 173.546 174.700 -0.748 0.000 0.999 47 T CA 0.045 61.899 62.100 -0.409 0.000 0.983 47 T CB 0.594 69.326 68.868 -0.226 0.000 0.968 47 T HN 0.393 nan 8.240 nan 0.000 0.446 48 F N 1.210 121.190 119.950 0.050 0.000 2.613 48 F HA 0.618 5.146 4.527 0.000 0.000 0.314 48 F C 0.065 175.897 175.800 0.053 0.000 1.075 48 F CA -1.117 56.923 58.000 0.066 0.000 0.945 48 F CB 2.099 41.169 39.000 0.116 0.000 1.310 48 F HN 0.528 nan 8.300 nan 0.000 0.467 49 Q N -0.121 119.840 119.800 0.269 0.000 2.495 49 Q HA 0.844 5.184 4.340 0.000 0.000 0.287 49 Q C -2.236 173.867 176.000 0.172 0.000 1.078 49 Q CA -1.109 54.789 55.803 0.159 0.000 0.793 49 Q CB 2.586 31.386 28.738 0.104 0.000 1.459 49 Q HN 0.433 nan 8.270 nan 0.000 0.422 50 V N 1.714 121.696 119.914 0.114 0.000 2.384 50 V HA 0.268 4.388 4.120 0.000 0.000 0.287 50 V C -0.271 175.873 176.094 0.083 0.000 1.020 50 V CA -0.623 61.742 62.300 0.108 0.000 0.850 50 V CB 1.333 33.201 31.823 0.075 0.000 0.987 50 V HN 0.771 nan 8.190 nan 0.000 0.436 51 E N 2.473 122.734 120.200 0.102 0.000 2.398 51 E HA 0.237 4.587 4.350 0.000 0.000 0.263 51 E C -0.555 176.072 176.600 0.046 0.000 1.046 51 E CA -0.388 56.064 56.400 0.088 0.000 0.908 51 E CB 1.451 31.235 29.700 0.141 0.000 0.963 51 E HN 0.453 nan 8.360 nan 0.000 0.431 52 V N 4.593 124.540 119.914 0.056 0.000 2.572 52 V HA 0.044 4.164 4.120 0.000 0.000 0.291 52 V C -1.985 174.159 176.094 0.083 0.000 1.039 52 V CA -1.328 60.996 62.300 0.041 0.000 1.055 52 V CB 0.366 32.210 31.823 0.034 0.000 0.969 52 V HN 0.617 nan 8.190 nan 0.000 0.482 53 P HA 0.271 nan 4.420 nan 0.000 0.264 53 P C 0.194 177.633 177.300 0.232 0.000 1.179 53 P CA 0.619 63.786 63.100 0.113 0.000 0.763 53 P CB 0.457 32.179 31.700 0.035 0.000 0.806 54 G N -0.225 108.832 108.800 0.429 0.000 2.645 54 G HA2 0.349 4.309 3.960 0.000 0.000 0.292 54 G HA3 0.349 4.309 3.960 0.000 0.000 0.292 54 G C 0.525 175.408 174.900 -0.028 0.000 1.415 54 G CA -0.359 44.793 45.100 0.086 0.000 0.785 54 G HN 0.320 nan 8.290 nan 0.000 0.483 55 S N -0.193 115.457 115.700 -0.083 0.000 2.537 55 S HA -0.149 4.321 4.470 0.000 0.000 0.240 55 S C 1.704 176.206 174.600 -0.163 0.000 0.981 55 S CA 1.561 59.709 58.200 -0.087 0.000 0.948 55 S CB -0.070 63.091 63.200 -0.065 0.000 0.759 55 S HN 0.730 nan 8.310 nan 0.000 0.531 56 Q N 1.231 120.820 119.800 -0.352 0.000 2.365 56 Q HA 0.081 4.421 4.340 0.000 0.000 0.203 56 Q C -0.436 175.273 176.000 -0.486 0.000 0.929 56 Q CA 0.323 55.863 55.803 -0.437 0.000 0.948 56 Q CB -0.292 28.124 28.738 -0.536 0.000 1.043 56 Q HN 0.666 nan 8.270 nan 0.000 0.505 57 H N 0.827 119.865 119.070 -0.052 0.000 2.747 57 H HA 0.557 5.113 4.556 0.000 0.000 0.371 57 H C 0.115 175.438 175.328 -0.007 0.000 1.161 57 H CA -0.973 55.057 56.048 -0.030 0.000 1.167 57 H CB 1.818 31.564 29.762 -0.027 0.000 1.732 57 H HN 0.172 nan 8.280 nan 0.000 0.544 58 I N -1.622 119.032 120.570 0.139 0.000 2.982 58 I HA 0.322 4.492 4.170 0.000 0.000 0.312 58 I C 0.605 176.765 176.117 0.071 0.000 1.041 58 I CA -0.858 60.491 61.300 0.082 0.000 1.053 58 I CB 1.479 39.517 38.000 0.063 0.000 1.248 58 I HN 0.264 nan 8.210 nan 0.000 0.471 59 D N 1.560 121.989 120.400 0.049 0.000 2.172 59 D HA -0.193 4.447 4.640 0.000 0.000 0.196 59 D C 2.239 178.559 176.300 0.033 0.000 0.999 59 D CA 2.158 56.179 54.000 0.037 0.000 0.856 59 D CB -0.007 40.810 40.800 0.028 0.000 0.934 59 D HN 0.768 nan 8.370 nan 0.000 0.453 60 S N 0.376 116.100 115.700 0.040 0.000 2.382 60 S HA -0.179 4.291 4.470 0.000 0.000 0.228 60 S C 1.917 176.539 174.600 0.037 0.000 1.027 60 S CA 0.767 58.990 58.200 0.038 0.000 0.991 60 S CB -0.397 62.830 63.200 0.045 0.000 0.823 60 S HN 0.321 nan 8.310 nan 0.000 0.469 61 Q N 1.025 120.853 119.800 0.048 0.000 2.172 61 Q HA 0.076 4.416 4.340 0.000 0.000 0.200 61 Q C 2.179 178.167 176.000 -0.021 0.000 0.964 61 Q CA 0.855 56.678 55.803 0.035 0.000 0.855 61 Q CB -0.130 28.656 28.738 0.080 0.000 0.918 61 Q HN 0.587 nan 8.270 nan 0.000 0.444 62 K N 0.542 120.936 120.400 -0.010 0.000 2.057 62 K HA -0.154 4.166 4.320 0.000 0.000 0.207 62 K C 1.979 178.566 176.600 -0.021 0.000 1.049 62 K CA 1.000 57.267 56.287 -0.032 0.000 0.931 62 K CB 0.035 32.534 32.500 -0.001 0.000 0.714 62 K HN -0.092 nan 8.250 nan 0.000 0.440 63 K N 1.010 121.409 120.400 -0.002 0.000 1.991 63 K HA -0.107 4.213 4.320 0.000 0.000 0.212 63 K C 2.002 178.602 176.600 -0.000 0.000 1.049 63 K CA 1.670 57.958 56.287 0.002 0.000 0.932 63 K CB -0.716 31.789 32.500 0.010 0.000 0.717 63 K HN 0.176 nan 8.250 nan 0.000 0.441 64 A N 0.587 123.408 122.820 0.002 0.000 1.986 64 A HA -0.185 4.135 4.320 0.000 0.000 0.220 64 A C 2.239 179.821 177.584 -0.003 0.000 1.171 64 A CA 1.675 53.715 52.037 0.005 0.000 0.640 64 A CB -0.780 18.229 19.000 0.015 0.000 0.811 64 A HN 0.297 nan 8.150 nan 0.000 0.451 65 I N -0.548 120.006 120.570 -0.026 0.000 2.315 65 I HA -0.191 3.979 4.170 0.000 0.000 0.248 65 I C 2.361 178.471 176.117 -0.011 0.000 1.117 65 I CA 1.123 62.401 61.300 -0.037 0.000 1.404 65 I CB -0.282 37.655 38.000 -0.105 0.000 1.071 65 I HN 0.297 nan 8.210 nan 0.000 0.419 66 E N 0.525 120.720 120.200 -0.007 0.000 2.106 66 E HA -0.230 4.120 4.350 0.000 0.000 0.192 66 E C 2.120 178.729 176.600 0.015 0.000 0.984 66 E CA 0.904 57.308 56.400 0.006 0.000 0.806 66 E CB -0.375 29.328 29.700 0.005 0.000 0.750 66 E HN 0.443 nan 8.360 nan 0.000 0.458 67 R N 0.301 120.807 120.500 0.011 0.000 2.081 67 R HA -0.130 4.210 4.340 0.000 0.000 0.235 67 R C 2.300 178.611 176.300 0.019 0.000 1.131 67 R CA 1.642 57.749 56.100 0.013 0.000 0.960 67 R CB -0.201 30.105 30.300 0.009 0.000 0.856 67 R HN 0.054 nan 8.270 nan 0.000 0.436 68 M N 1.182 120.795 119.600 0.022 0.000 2.213 68 M HA -0.114 4.366 4.480 0.000 0.000 0.263 68 M C 1.623 177.956 176.300 0.054 0.000 1.062 68 M CA 1.765 57.085 55.300 0.033 0.000 1.105 68 M CB 0.002 32.623 32.600 0.034 0.000 1.385 68 M HN 0.034 nan 8.290 nan 0.000 0.417 69 K N -0.282 120.154 120.400 0.060 0.000 2.057 69 K HA -0.139 4.181 4.320 0.000 0.000 0.206 69 K C 1.588 178.238 176.600 0.083 0.000 1.050 69 K CA 1.484 57.831 56.287 0.100 0.000 0.935 69 K CB -0.260 32.295 32.500 0.092 0.000 0.715 69 K HN 0.343 nan 8.250 nan 0.000 0.439 70 D N 0.110 120.535 120.400 0.042 0.000 2.123 70 D HA -0.128 4.512 4.640 0.000 0.000 0.196 70 D C 1.843 178.139 176.300 -0.007 0.000 0.992 70 D CA 1.341 55.349 54.000 0.012 0.000 0.833 70 D CB -0.453 40.352 40.800 0.007 0.000 0.954 70 D HN 0.124 nan 8.370 nan 0.000 0.455 71 T N 1.251 115.810 114.554 0.008 0.000 2.652 71 T HA -0.101 4.249 4.350 0.000 0.000 0.267 71 T C 2.227 176.929 174.700 0.003 0.000 1.039 71 T CA 0.730 62.832 62.100 0.005 0.000 1.153 71 T CB -0.401 68.476 68.868 0.016 0.000 0.863 71 T HN 0.125 nan 8.240 nan 0.000 0.428 72 L N 0.476 121.720 121.223 0.035 0.000 2.042 72 L HA -0.110 4.230 4.340 0.000 0.000 0.210 72 L C 2.864 179.679 176.870 -0.092 0.000 1.076 72 L CA 1.416 56.290 54.840 0.057 0.000 0.749 72 L CB -0.584 41.586 42.059 0.184 0.000 0.893 72 L HN 0.192 nan 8.230 nan 0.000 0.432 73 R N 1.046 121.409 120.500 -0.228 0.000 2.080 73 R HA -0.206 4.134 4.340 0.000 0.000 0.236 73 R C 2.343 178.499 176.300 -0.240 0.000 1.137 73 R CA 2.196 57.984 56.100 -0.521 0.000 0.943 73 R CB -0.327 29.744 30.300 -0.382 0.000 0.846 73 R HN 0.359 nan 8.270 nan 0.000 0.431 74 I N 0.233 120.729 120.570 -0.123 0.000 2.315 74 I HA -0.044 4.126 4.170 0.000 0.000 0.248 74 I C 2.560 178.637 176.117 -0.068 0.000 1.117 74 I CA 1.405 62.656 61.300 -0.082 0.000 1.404 74 I CB -0.737 37.231 38.000 -0.054 0.000 1.071 74 I HN 0.122 nan 8.210 nan 0.000 0.419 75 A N 0.766 123.561 122.820 -0.042 0.000 1.873 75 A HA -0.290 4.031 4.320 0.000 0.000 0.218 75 A C 2.445 180.004 177.584 -0.042 0.000 1.193 75 A CA 2.229 54.254 52.037 -0.021 0.000 0.629 75 A CB -1.366 17.646 19.000 0.020 0.000 0.826 75 A HN 0.599 nan 8.150 nan 0.000 0.447 76 Y N 0.109 120.330 120.300 -0.132 0.000 2.070 76 Y HA -0.205 4.345 4.550 0.000 0.000 0.280 76 Y C 1.978 177.801 175.900 -0.130 0.000 1.148 76 Y CA 1.879 59.893 58.100 -0.143 0.000 1.125 76 Y CB -0.430 37.902 38.460 -0.214 0.000 0.975 76 Y HN 0.182 nan 8.280 nan 0.000 0.492 77 L N 0.278 121.360 121.223 -0.235 0.000 2.187 77 L HA -0.181 4.159 4.340 0.000 0.000 0.213 77 L C 2.387 179.112 176.870 -0.241 0.000 1.100 77 L CA 2.467 57.157 54.840 -0.249 0.000 0.765 77 L CB -1.901 40.100 42.059 -0.097 0.000 0.904 77 L HN 0.624 nan 8.230 nan 0.000 0.437 78 T N -5.264 109.177 114.554 -0.188 0.000 3.069 78 T HA 0.123 4.473 4.350 0.000 0.000 0.252 78 T C 0.658 175.275 174.700 -0.138 0.000 1.053 78 T CA 0.003 62.022 62.100 -0.135 0.000 0.964 78 T CB -0.041 68.778 68.868 -0.083 0.000 1.005 78 T HN 0.363 nan 8.240 nan 0.000 0.532 79 E N 0.535 120.618 120.200 -0.195 0.000 2.416 79 E HA -0.153 4.197 4.350 0.000 0.000 0.249 79 E C 0.246 176.810 176.600 -0.059 0.000 1.124 79 E CA 0.016 56.327 56.400 -0.148 0.000 0.732 79 E CB -2.069 27.548 29.700 -0.138 0.000 1.286 79 E HN 0.842 nan 8.360 nan 0.000 0.394 80 A N 0.863 123.659 122.820 -0.041 0.000 2.386 80 A HA 0.383 4.703 4.320 0.000 0.000 0.248 80 A C 0.307 177.912 177.584 0.036 0.000 1.082 80 A CA -0.054 51.981 52.037 -0.004 0.000 0.789 80 A CB 0.633 19.631 19.000 -0.002 0.000 1.025 80 A HN 0.077 nan 8.150 nan 0.000 0.490 81 K N 0.781 121.207 120.400 0.044 0.000 2.285 81 K HA 0.370 4.690 4.320 0.000 0.000 0.286 81 K C -0.319 176.330 176.600 0.082 0.000 1.072 81 K CA -0.072 56.259 56.287 0.073 0.000 0.913 81 K CB 1.024 33.554 32.500 0.051 0.000 1.067 81 K HN 0.631 nan 8.250 nan 0.000 0.479 82 V N 2.389 122.387 119.914 0.139 0.000 2.498 82 V HA 0.234 4.354 4.120 0.000 0.000 0.279 82 V C 0.959 177.075 176.094 0.037 0.000 1.048 82 V CA 0.005 62.368 62.300 0.106 0.000 0.967 82 V CB 1.581 33.516 31.823 0.187 0.000 0.988 82 V HN 0.960 nan 8.190 nan 0.000 0.473 83 E N 4.833 125.033 120.200 0.001 0.000 2.022 83 E HA 0.130 4.480 4.350 0.000 0.000 0.190 83 E C 0.319 176.881 176.600 -0.063 0.000 0.973 83 E CA 0.631 57.016 56.400 -0.024 0.000 0.816 83 E CB 0.350 30.039 29.700 -0.018 0.000 0.781 83 E HN 0.822 nan 8.360 nan 0.000 0.456 84 K N -0.114 120.245 120.400 -0.069 0.000 2.482 84 K HA 0.538 4.859 4.320 0.000 0.000 0.257 84 K C -1.178 175.348 176.600 -0.123 0.000 0.969 84 K CA -0.640 55.591 56.287 -0.094 0.000 0.842 84 K CB 2.305 34.765 32.500 -0.068 0.000 1.359 84 K HN 0.020 nan 8.250 nan 0.000 0.441 85 L N 0.965 122.094 121.223 -0.157 0.000 2.408 85 L HA 0.479 4.819 4.340 0.000 0.000 0.268 85 L C -1.012 175.770 176.870 -0.147 0.000 0.986 85 L CA -1.055 53.663 54.840 -0.204 0.000 0.820 85 L CB 2.071 43.880 42.059 -0.416 0.000 1.303 85 L HN 0.706 nan 8.230 nan 0.000 0.411 86 c N 4.933 123.431 118.600 -0.171 0.000 2.273 86 c HA 0.823 5.393 4.570 0.000 0.000 0.328 86 c C 0.061 173.989 174.090 -0.270 0.000 1.275 86 c CA -0.360 55.853 56.329 -0.193 0.000 1.704 86 c CB 0.089 42.464 42.510 -0.225 0.000 2.326 86 c HN 0.620 nan 8.230 nan 0.000 0.517 87 V N 3.878 123.667 119.914 -0.207 0.000 3.102 87 V HA 0.720 4.840 4.120 0.000 0.000 0.312 87 V C -1.056 174.920 176.094 -0.197 0.000 1.135 87 V CA -0.877 61.317 62.300 -0.177 0.000 1.022 87 V CB 1.780 33.665 31.823 0.103 0.000 1.056 87 V HN 0.898 nan 8.190 nan 0.000 0.436 88 W N 3.305 124.631 121.300 0.043 0.000 2.332 88 W HA 0.363 5.024 4.660 0.000 0.000 0.306 88 W C 0.519 177.032 176.519 -0.010 0.000 1.149 88 W CA -0.262 57.100 57.345 0.028 0.000 1.271 88 W CB 1.335 30.825 29.460 0.050 0.000 1.243 88 W HN 1.011 nan 8.180 nan 0.000 0.459 89 N N 1.449 120.211 118.700 0.102 0.000 2.370 89 N HA -0.155 4.585 4.740 0.000 0.000 0.198 89 N C 0.430 176.002 175.510 0.103 0.000 1.156 89 N CA 0.157 53.157 53.050 -0.083 0.000 0.839 89 N CB -0.491 37.866 38.487 -0.216 0.000 0.989 89 N HN 0.253 nan 8.380 nan 0.000 0.468 90 N N -0.263 118.539 118.700 0.170 0.000 2.268 90 N HA 0.071 4.811 4.740 0.000 0.000 0.204 90 N C -0.509 175.081 175.510 0.134 0.000 1.124 90 N CA 0.032 53.162 53.050 0.133 0.000 0.838 90 N CB 0.298 38.847 38.487 0.104 0.000 0.994 90 N HN 0.161 nan 8.380 nan 0.000 0.489 91 K N -0.817 119.703 120.400 0.201 0.000 2.443 91 K HA 0.528 4.848 4.320 0.000 0.000 0.251 91 K C -1.208 175.520 176.600 0.213 0.000 0.972 91 K CA -0.619 55.772 56.287 0.174 0.000 0.833 91 K CB 2.062 34.653 32.500 0.152 0.000 1.317 91 K HN -0.131 nan 8.250 nan 0.000 0.441 92 T N 2.967 117.587 114.554 0.111 0.000 2.890 92 T HA 0.355 4.705 4.350 0.000 0.000 0.295 92 T C -2.360 172.345 174.700 0.008 0.000 0.993 92 T CA -1.252 60.872 62.100 0.041 0.000 0.979 92 T CB 1.240 70.114 68.868 0.009 0.000 0.967 92 T HN 0.456 nan 8.240 nan 0.000 0.441 93 P HA 0.247 nan 4.420 nan 0.000 0.274 93 P C -0.416 176.927 177.300 0.073 0.000 1.256 93 P CA -0.574 62.473 63.100 -0.087 0.000 0.795 93 P CB 0.517 32.140 31.700 -0.128 0.000 1.038 94 H N -0.594 118.511 119.070 0.058 0.000 3.094 94 H HA 0.232 4.788 4.556 0.000 0.000 0.320 94 H C 0.498 176.004 175.328 0.296 0.000 1.000 94 H CA -0.597 55.573 56.048 0.203 0.000 1.413 94 H CB 0.318 30.239 29.762 0.264 0.000 1.405 94 H HN 0.489 nan 8.280 nan 0.000 0.586 95 A N 4.985 128.079 122.820 0.457 0.000 2.320 95 A HA 0.281 4.601 4.320 0.000 0.000 0.287 95 A C 0.260 178.097 177.584 0.421 0.000 1.181 95 A CA -0.625 51.684 52.037 0.452 0.000 0.831 95 A CB 0.108 19.415 19.000 0.512 0.000 1.102 95 A HN 0.686 nan 8.150 nan 0.000 0.513 96 I N 2.333 123.072 120.570 0.283 0.000 2.556 96 I HA 0.193 4.363 4.170 0.000 0.000 0.284 96 I C 1.270 177.361 176.117 -0.044 0.000 1.114 96 I CA 0.205 61.549 61.300 0.074 0.000 1.418 96 I CB 1.504 39.539 38.000 0.059 0.000 1.394 96 I HN 0.798 nan 8.210 nan 0.000 0.552 97 A N 5.280 127.863 122.820 -0.394 0.000 2.013 97 A HA 0.724 5.044 4.320 0.000 0.000 0.204 97 A C 0.752 178.139 177.584 -0.328 0.000 1.262 97 A CA 0.678 52.314 52.037 -0.668 0.000 0.800 97 A CB 0.304 18.465 19.000 -1.397 0.000 0.909 97 A HN 0.738 nan 8.150 nan 0.000 0.472 98 A N -1.084 121.582 122.820 -0.255 0.000 2.609 98 A HA 0.743 5.063 4.320 0.000 0.000 0.291 98 A C -1.309 176.201 177.584 -0.122 0.000 1.096 98 A CA -0.251 51.694 52.037 -0.154 0.000 0.684 98 A CB 0.828 19.739 19.000 -0.148 0.000 1.282 98 A HN 0.778 nan 8.150 nan 0.000 0.412 99 I N 0.452 120.975 120.570 -0.078 0.000 2.827 99 I HA 0.659 4.829 4.170 0.000 0.000 0.298 99 I C -0.703 175.389 176.117 -0.041 0.000 1.235 99 I CA -0.273 60.989 61.300 -0.063 0.000 1.021 99 I CB 2.331 40.311 38.000 -0.035 0.000 1.259 99 I HN 0.956 nan 8.210 nan 0.000 0.427 100 S N 7.029 122.706 115.700 -0.038 0.000 2.521 100 S HA 0.778 5.248 4.470 0.000 0.000 0.295 100 S C -0.962 173.632 174.600 -0.010 0.000 1.098 100 S CA -0.833 57.353 58.200 -0.024 0.000 0.999 100 S CB 1.858 65.040 63.200 -0.030 0.000 1.034 100 S HN 0.612 nan 8.310 nan 0.000 0.483 101 M N 2.368 121.967 119.600 -0.002 0.000 2.395 101 M HA 0.777 5.257 4.480 0.000 0.000 0.307 101 M C -0.808 175.494 176.300 0.004 0.000 1.091 101 M CA -0.587 54.717 55.300 0.008 0.000 0.919 101 M CB 2.501 35.109 32.600 0.013 0.000 1.662 101 M HN 0.982 nan 8.290 nan 0.000 0.440 102 A N 2.323 125.147 122.820 0.007 0.000 2.491 102 A HA 0.623 4.943 4.320 0.000 0.000 0.293 102 A C -0.861 176.728 177.584 0.007 0.000 1.047 102 A CA -1.087 50.953 52.037 0.003 0.000 0.735 102 A CB 0.827 19.826 19.000 -0.001 0.000 1.281 102 A HN 0.989 nan 8.150 nan 0.000 0.398 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.488 38.487 0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667