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 3nfg_1_K DATA FIRST_RESID 5 DATA SEQUENCE RSIAIDSYQE DPSVVVSNFF KGVRVPKDTE FQLYKKRKQD QFVLHGENER DATA SEQUENCE LEYDGETDEL TTKTNQYXVG LYDKQSGKIN LYRAPVVTSK IVSKF 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.297 176.300 -0.005 0.000 0.893 5 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 5 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 6 S N 4.943 120.640 115.700 -0.005 0.000 2.457 6 S HA 0.432 4.902 4.470 0.000 0.000 0.289 6 S C 0.564 175.160 174.600 -0.006 0.000 1.163 6 S CA -0.864 57.332 58.200 -0.007 0.000 1.078 6 S CB 0.424 63.620 63.200 -0.007 0.000 0.987 6 S HN 0.490 nan 8.310 nan 0.000 0.482 7 I N 4.473 125.038 120.570 -0.007 0.000 2.436 7 I HA 0.254 4.424 4.170 0.000 0.000 0.289 7 I C 0.897 177.010 176.117 -0.007 0.000 1.083 7 I CA -0.421 60.875 61.300 -0.006 0.000 1.372 7 I CB -0.371 37.625 38.000 -0.007 0.000 1.408 7 I HN 0.653 nan 8.210 nan 0.000 0.516 8 A N 7.903 130.721 122.820 -0.003 0.000 2.363 8 A HA 0.575 4.895 4.320 0.000 0.000 0.270 8 A C 0.139 177.724 177.584 0.001 0.000 1.121 8 A CA -0.481 51.555 52.037 -0.002 0.000 0.800 8 A CB 0.168 19.168 19.000 0.001 0.000 1.052 8 A HN 0.680 nan 8.150 nan 0.000 0.493 9 I N 2.774 123.344 120.570 -0.000 0.000 2.294 9 I HA 0.063 4.233 4.170 0.000 0.000 0.295 9 I C 0.644 176.774 176.117 0.021 0.000 1.098 9 I CA 0.070 61.375 61.300 0.008 0.000 1.277 9 I CB 0.896 38.892 38.000 -0.007 0.000 1.434 9 I HN 0.862 nan 8.210 nan 0.000 0.498 10 D N 3.617 124.033 120.400 0.026 0.000 2.149 10 D HA -0.067 4.573 4.640 0.000 0.000 0.201 10 D C 0.428 176.751 176.300 0.039 0.000 0.972 10 D CA 1.015 55.031 54.000 0.027 0.000 0.835 10 D CB 0.472 41.284 40.800 0.021 0.000 0.966 10 D HN 0.561 nan 8.370 nan 0.000 0.476 11 S N -1.793 113.942 115.700 0.058 0.000 2.537 11 S HA 0.420 4.890 4.470 0.000 0.000 0.271 11 S C -1.556 173.133 174.600 0.147 0.000 1.148 11 S CA -1.041 57.205 58.200 0.076 0.000 0.868 11 S CB 1.402 64.627 63.200 0.042 0.000 1.115 11 S HN 0.099 nan 8.310 nan 0.000 0.461 12 Y N 1.681 121.978 120.300 -0.004 0.000 2.346 12 Y HA 0.668 5.218 4.550 0.000 0.000 0.332 12 Y C -0.887 175.010 175.900 -0.005 0.000 0.985 12 Y CA -0.589 57.508 58.100 -0.005 0.000 1.112 12 Y CB 2.000 40.457 38.460 -0.005 0.000 1.170 12 Y HN 0.908 nan 8.280 nan 0.000 0.447 13 Q N 4.392 123.912 119.800 -0.467 0.000 2.347 13 Q HA 0.315 4.655 4.340 0.000 0.000 0.262 13 Q C -0.124 175.477 176.000 -0.665 0.000 0.980 13 Q CA 0.023 55.564 55.803 -0.437 0.000 0.867 13 Q CB 1.572 30.191 28.738 -0.199 0.000 1.242 13 Q HN 0.889 nan 8.270 nan 0.000 0.453 14 E N 2.387 122.222 120.200 -0.608 0.000 2.216 14 E HA 0.021 4.371 4.350 0.000 0.000 0.192 14 E C -0.405 176.074 176.600 -0.202 0.000 0.973 14 E CA 0.289 56.428 56.400 -0.436 0.000 0.851 14 E CB 0.549 30.076 29.700 -0.289 0.000 0.804 14 E HN 0.708 nan 8.360 nan 0.000 0.477 15 D N 1.495 121.799 120.400 -0.160 0.000 2.357 15 D HA 0.090 4.730 4.640 0.000 0.000 0.242 15 D C -2.230 174.019 176.300 -0.085 0.000 1.153 15 D CA -1.157 52.785 54.000 -0.096 0.000 0.918 15 D CB 0.436 41.191 40.800 -0.075 0.000 1.181 15 D HN -0.025 nan 8.370 nan 0.000 0.435 16 P HA 0.000 nan 4.420 nan 0.000 0.265 16 P C 0.072 177.338 177.300 -0.057 0.000 1.193 16 P CA 0.252 63.319 63.100 -0.056 0.000 0.765 16 P CB 0.735 32.406 31.700 -0.048 0.000 0.823 17 S N 1.343 117.011 115.700 -0.055 0.000 4.403 17 S HA 0.176 4.646 4.470 0.000 0.000 0.183 17 S C 0.476 175.049 174.600 -0.046 0.000 1.070 17 S CA 0.136 58.307 58.200 -0.049 0.000 1.145 17 S CB -0.510 62.659 63.200 -0.050 0.000 1.585 17 S HN 0.280 nan 8.310 nan 0.000 0.634 18 V N 0.805 120.691 119.914 -0.046 0.000 2.973 18 V HA 0.948 5.068 4.120 0.000 0.000 0.314 18 V C -0.533 175.526 176.094 -0.059 0.000 1.066 18 V CA -0.770 61.501 62.300 -0.050 0.000 1.021 18 V CB 1.471 33.269 31.823 -0.042 0.000 1.076 18 V HN 0.469 nan 8.190 nan 0.000 0.462 19 V N 2.163 122.031 119.914 -0.077 0.000 2.638 19 V HA 0.441 4.561 4.120 0.000 0.000 0.306 19 V C -0.357 175.674 176.094 -0.105 0.000 1.052 19 V CA -0.538 61.706 62.300 -0.093 0.000 0.885 19 V CB 1.931 33.684 31.823 -0.118 0.000 0.999 19 V HN 0.790 nan 8.190 nan 0.000 0.424 20 V N 3.425 123.283 119.914 -0.094 0.000 2.318 20 V HA 0.379 4.499 4.120 0.000 0.000 0.271 20 V C 0.478 176.490 176.094 -0.136 0.000 1.030 20 V CA 0.036 62.279 62.300 -0.094 0.000 0.844 20 V CB 1.380 33.164 31.823 -0.065 0.000 1.015 20 V HN 0.891 nan 8.190 nan 0.000 0.460 21 S N 4.284 119.879 115.700 -0.174 0.000 2.585 21 S HA 0.460 4.930 4.470 0.000 0.000 0.277 21 S C -0.211 174.209 174.600 -0.300 0.000 1.241 21 S CA -0.585 57.430 58.200 -0.307 0.000 1.041 21 S CB 0.801 63.749 63.200 -0.419 0.000 0.987 21 S HN 0.830 nan 8.310 nan 0.000 0.512 22 N N 3.461 121.924 118.700 -0.395 0.000 2.479 22 N HA 0.452 5.192 4.740 0.000 0.000 0.261 22 N C -0.880 174.434 175.510 -0.327 0.000 0.979 22 N CA -0.399 52.505 53.050 -0.244 0.000 0.930 22 N CB 0.260 38.669 38.487 -0.129 0.000 1.172 22 N HN 0.435 nan 8.380 nan 0.000 0.499 23 F N 1.881 121.788 119.950 -0.073 0.000 2.496 23 F HA 0.544 5.071 4.527 0.000 0.000 0.201 23 F C 0.402 176.234 175.800 0.053 0.000 1.140 23 F CA -0.162 57.807 58.000 -0.051 0.000 0.981 23 F CB -0.123 38.701 39.000 -0.292 0.000 1.222 23 F HN 0.347 nan 8.300 nan 0.000 0.653 24 F N -1.689 118.413 119.950 0.253 0.000 2.643 24 F HA 0.550 5.077 4.527 0.000 0.000 0.314 24 F C -0.980 174.877 175.800 0.095 0.000 1.096 24 F CA -1.958 56.119 58.000 0.127 0.000 0.953 24 F CB 0.650 39.710 39.000 0.099 0.000 1.345 24 F HN -0.185 nan 8.300 nan 0.000 0.468 25 K N 1.116 121.669 120.400 0.255 0.000 2.447 25 K HA 0.383 4.703 4.320 0.000 0.000 0.281 25 K C 0.760 177.475 176.600 0.192 0.000 1.031 25 K CA 0.844 57.218 56.287 0.146 0.000 1.019 25 K CB 0.294 32.866 32.500 0.120 0.000 0.918 25 K HN 1.185 nan 8.250 nan 0.000 0.476 26 G N 1.376 110.211 108.800 0.059 0.000 2.141 26 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 26 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 26 G C 0.148 175.044 174.900 -0.008 0.000 0.982 26 G CA 0.049 45.185 45.100 0.061 0.000 0.662 26 G HN 0.528 nan 8.290 nan 0.000 0.527 27 V N 0.570 120.292 119.914 -0.320 0.000 2.694 27 V HA 0.438 4.558 4.120 0.000 0.000 0.306 27 V C 0.810 176.740 176.094 -0.273 0.000 1.054 27 V CA 0.521 62.448 62.300 -0.622 0.000 1.161 27 V CB 0.363 31.529 31.823 -1.096 0.000 0.916 27 V HN 0.399 nan 8.190 nan 0.000 0.490 28 R N 4.796 125.184 120.500 -0.186 0.000 2.388 28 R HA 0.575 4.915 4.340 0.000 0.000 0.314 28 R C -1.387 174.837 176.300 -0.126 0.000 0.959 28 R CA -0.587 55.450 56.100 -0.106 0.000 0.851 28 R CB 2.020 32.301 30.300 -0.030 0.000 1.168 28 R HN 0.587 nan 8.270 nan 0.000 0.472 29 V N 4.898 124.743 119.914 -0.116 0.000 2.370 29 V HA 0.300 4.420 4.120 0.000 0.000 0.283 29 V C -1.879 174.212 176.094 -0.005 0.000 1.023 29 V CA -2.017 60.244 62.300 -0.065 0.000 0.857 29 V CB 1.365 33.178 31.823 -0.017 0.000 0.985 29 V HN 0.639 nan 8.190 nan 0.000 0.443 30 P HA 0.074 nan 4.420 nan 0.000 0.265 30 P C 0.910 178.224 177.300 0.024 0.000 1.193 30 P CA -0.178 62.923 63.100 0.002 0.000 0.765 30 P CB 0.644 32.337 31.700 -0.011 0.000 0.823 31 K N 2.649 123.062 120.400 0.021 0.000 2.127 31 K HA -0.262 4.058 4.320 0.000 0.000 0.208 31 K C 1.132 177.752 176.600 0.035 0.000 1.047 31 K CA 1.771 58.077 56.287 0.031 0.000 0.927 31 K CB -0.184 32.327 32.500 0.018 0.000 0.716 31 K HN 0.361 nan 8.250 nan 0.000 0.450 32 D N 0.552 120.961 120.400 0.016 0.000 2.269 32 D HA -0.050 4.590 4.640 0.000 0.000 0.208 32 D C -0.128 176.168 176.300 -0.008 0.000 0.963 32 D CA 0.689 54.692 54.000 0.005 0.000 0.864 32 D CB -0.096 40.700 40.800 -0.006 0.000 0.936 32 D HN 0.262 nan 8.370 nan 0.000 0.505 33 T N 2.130 116.672 114.554 -0.019 0.000 2.866 33 T HA 0.009 4.359 4.350 0.000 0.000 0.293 33 T C 0.293 174.931 174.700 -0.102 0.000 1.005 33 T CA 0.430 62.462 62.100 -0.113 0.000 1.162 33 T CB 0.703 69.476 68.868 -0.158 0.000 0.968 33 T HN 0.035 nan 8.240 nan 0.000 0.530 34 E N 2.080 122.167 120.200 -0.188 0.000 2.166 34 E HA 0.490 4.840 4.350 0.000 0.000 0.275 34 E C -0.804 175.668 176.600 -0.214 0.000 0.941 34 E CA -0.480 55.872 56.400 -0.081 0.000 0.784 34 E CB 1.152 30.830 29.700 -0.037 0.000 1.115 34 E HN 0.471 nan 8.360 nan 0.000 0.399 35 F N 1.140 121.109 119.950 0.031 0.000 2.579 35 F HA 0.387 4.914 4.527 0.000 0.000 0.324 35 F C 0.040 175.845 175.800 0.008 0.000 1.058 35 F CA -0.911 57.114 58.000 0.042 0.000 0.944 35 F CB 1.873 40.904 39.000 0.051 0.000 1.245 35 F HN 0.262 nan 8.300 nan 0.000 0.477 36 Q N 1.476 121.399 119.800 0.206 0.000 2.394 36 Q HA 0.648 4.988 4.340 0.000 0.000 0.273 36 Q C -1.726 174.214 176.000 -0.101 0.000 1.089 36 Q CA -0.767 55.020 55.803 -0.026 0.000 0.812 36 Q CB 2.816 31.483 28.738 -0.119 0.000 1.353 36 Q HN 0.488 nan 8.270 nan 0.000 0.438 37 L N 2.049 123.100 121.223 -0.286 0.000 2.329 37 L HA 0.584 4.924 4.340 0.000 0.000 0.279 37 L C -1.836 174.780 176.870 -0.422 0.000 1.014 37 L CA -0.352 54.367 54.840 -0.202 0.000 0.814 37 L CB 0.864 42.863 42.059 -0.099 0.000 1.257 37 L HN 0.593 nan 8.230 nan 0.000 0.424 38 Y N 3.693 124.005 120.300 0.020 0.000 2.391 38 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 38 Y C -0.233 175.671 175.900 0.007 0.000 0.965 38 Y CA -0.693 57.416 58.100 0.015 0.000 1.067 38 Y CB 1.765 40.235 38.460 0.018 0.000 1.199 38 Y HN 0.449 nan 8.280 nan 0.000 0.450 39 K N 3.359 123.834 120.400 0.126 0.000 2.182 39 K HA 0.344 4.664 4.320 0.000 0.000 0.262 39 K C -0.697 175.946 176.600 0.072 0.000 0.957 39 K CA -0.902 55.427 56.287 0.071 0.000 0.842 39 K CB 1.153 33.673 32.500 0.033 0.000 1.099 39 K HN 0.651 nan 8.250 nan 0.000 0.438 40 K N 3.480 123.910 120.400 0.050 0.000 2.350 40 K HA 0.066 4.386 4.320 0.000 0.000 0.279 40 K C -0.412 176.207 176.600 0.031 0.000 1.027 40 K CA -0.084 56.226 56.287 0.038 0.000 0.969 40 K CB 0.610 33.125 32.500 0.025 0.000 0.954 40 K HN 0.537 nan 8.250 nan 0.000 0.474 41 R N 3.056 123.574 120.500 0.030 0.000 2.449 41 R HA 0.023 4.363 4.340 0.000 0.000 0.296 41 R C -0.589 175.725 176.300 0.023 0.000 1.047 41 R CA 0.250 56.366 56.100 0.027 0.000 1.018 41 R CB 0.489 30.805 30.300 0.026 0.000 0.962 41 R HN 0.265 nan 8.270 nan 0.000 0.428 42 K N 2.173 122.588 120.400 0.025 0.000 2.615 42 K HA 0.118 4.438 4.320 0.000 0.000 0.249 42 K C -1.059 175.560 176.600 0.032 0.000 0.977 42 K CA -0.418 55.882 56.287 0.022 0.000 0.833 42 K CB 1.561 34.069 32.500 0.012 0.000 1.208 42 K HN 0.380 nan 8.250 nan 0.000 0.443 43 Q N 1.911 121.737 119.800 0.044 0.000 2.327 43 Q HA 0.135 4.475 4.340 0.000 0.000 0.254 43 Q C -0.432 175.598 176.000 0.049 0.000 0.952 43 Q CA -0.016 55.831 55.803 0.074 0.000 0.884 43 Q CB 0.999 29.796 28.738 0.099 0.000 1.224 43 Q HN 0.588 nan 8.270 nan 0.000 0.422 44 D N 1.691 122.123 120.400 0.054 0.000 2.354 44 D HA 0.139 4.779 4.640 0.000 0.000 0.247 44 D C -0.419 175.801 176.300 -0.133 0.000 1.138 44 D CA 0.044 53.969 54.000 -0.124 0.000 0.958 44 D CB 0.971 41.571 40.800 -0.334 0.000 1.144 44 D HN 0.341 nan 8.370 nan 0.000 0.458 45 Q N 0.465 120.088 119.800 -0.296 0.000 2.312 45 Q HA 0.491 4.831 4.340 0.000 0.000 0.263 45 Q C -1.081 174.716 176.000 -0.337 0.000 0.995 45 Q CA -0.575 55.144 55.803 -0.140 0.000 0.853 45 Q CB 1.691 30.389 28.738 -0.066 0.000 1.300 45 Q HN 0.290 nan 8.270 nan 0.000 0.448 46 F N 0.230 120.196 119.950 0.028 0.000 2.588 46 F HA 0.592 5.119 4.527 0.000 0.000 0.314 46 F C -0.390 175.426 175.800 0.026 0.000 1.069 46 F CA -1.072 56.944 58.000 0.026 0.000 0.931 46 F CB 1.620 40.635 39.000 0.025 0.000 1.260 46 F HN 0.161 nan 8.300 nan 0.000 0.465 47 V N 2.928 122.987 119.914 0.242 0.000 2.540 47 V HA 0.526 4.646 4.120 0.000 0.000 0.302 47 V C -1.269 174.920 176.094 0.157 0.000 1.035 47 V CA -0.707 61.687 62.300 0.156 0.000 0.873 47 V CB 2.098 33.983 31.823 0.104 0.000 0.992 47 V HN 0.553 nan 8.190 nan 0.000 0.428 48 L N 5.090 126.389 121.223 0.127 0.000 2.333 48 L HA 0.681 5.021 4.340 0.000 0.000 0.280 48 L C -0.891 176.069 176.870 0.151 0.000 1.004 48 L CA -0.012 54.891 54.840 0.106 0.000 0.820 48 L CB 1.506 43.594 42.059 0.048 0.000 1.247 48 L HN 0.808 nan 8.230 nan 0.000 0.416 49 H N 3.083 122.185 119.070 0.053 0.000 2.589 49 H HA 0.828 5.384 4.556 0.000 0.000 0.351 49 H C -0.649 174.718 175.328 0.066 0.000 1.074 49 H CA -0.111 55.976 56.048 0.066 0.000 1.203 49 H CB 1.883 31.678 29.762 0.056 0.000 1.558 49 H HN 0.802 nan 8.280 nan 0.000 0.522 50 G N 3.017 111.498 108.800 -0.532 0.000 2.612 50 G HA2 0.509 4.469 3.960 0.000 0.000 0.298 50 G HA3 0.509 4.469 3.960 0.000 0.000 0.298 50 G C -1.378 173.358 174.900 -0.274 0.000 1.336 50 G CA -0.696 44.221 45.100 -0.304 0.000 0.953 50 G HN 0.616 nan 8.290 nan 0.000 0.482 51 E N -0.159 120.002 120.200 -0.065 0.000 2.340 51 E HA 0.412 4.762 4.350 0.000 0.000 0.273 51 E C -0.714 175.948 176.600 0.103 0.000 0.891 51 E CA -0.811 55.621 56.400 0.054 0.000 0.757 51 E CB 2.283 32.026 29.700 0.072 0.000 1.231 51 E HN 0.387 nan 8.360 nan 0.000 0.439 52 N N 0.309 119.090 118.700 0.134 0.000 3.369 52 N HA 0.234 4.974 4.740 0.000 0.000 0.362 52 N C -0.013 175.535 175.510 0.064 0.000 1.523 52 N CA -0.308 52.807 53.050 0.108 0.000 0.684 52 N CB 0.716 39.295 38.487 0.154 0.000 1.796 52 N HN 0.328 nan 8.380 nan 0.000 0.641 53 E N 0.223 120.451 120.200 0.048 0.000 2.216 53 E HA 0.196 4.546 4.350 0.000 0.000 0.192 53 E C 1.344 177.957 176.600 0.020 0.000 0.973 53 E CA 0.738 57.156 56.400 0.030 0.000 0.851 53 E CB 0.427 30.142 29.700 0.024 0.000 0.804 53 E HN 0.344 nan 8.360 nan 0.000 0.477 54 R N -0.495 120.015 120.500 0.016 0.000 2.221 54 R HA 0.283 4.623 4.340 0.000 0.000 0.195 54 R C -0.246 176.036 176.300 -0.030 0.000 0.956 54 R CA 0.173 56.271 56.100 -0.004 0.000 1.064 54 R CB 0.482 30.779 30.300 -0.005 0.000 1.049 54 R HN 0.017 nan 8.270 nan 0.000 0.534 55 L N 0.902 122.102 121.223 -0.037 0.000 2.334 55 L HA 0.488 4.828 4.340 0.000 0.000 0.273 55 L C -0.654 176.109 176.870 -0.177 0.000 1.013 55 L CA -0.753 53.993 54.840 -0.157 0.000 0.816 55 L CB 2.067 43.960 42.059 -0.277 0.000 1.278 55 L HN -0.031 nan 8.230 nan 0.000 0.431 56 E N 1.096 121.121 120.200 -0.291 0.000 2.199 56 E HA 0.428 4.778 4.350 0.000 0.000 0.269 56 E C -1.788 174.566 176.600 -0.410 0.000 0.899 56 E CA -0.680 55.599 56.400 -0.202 0.000 0.772 56 E CB 2.213 31.897 29.700 -0.027 0.000 1.155 56 E HN 0.369 nan 8.360 nan 0.000 0.408 57 Y N 1.390 121.592 120.300 -0.163 0.000 2.328 57 Y HA 0.324 4.874 4.550 0.000 0.000 0.336 57 Y C -0.127 175.710 175.900 -0.104 0.000 0.960 57 Y CA -0.713 57.313 58.100 -0.124 0.000 1.134 57 Y CB 1.504 39.881 38.460 -0.138 0.000 1.166 57 Y HN 0.269 nan 8.280 nan 0.000 0.464 58 D N 2.332 122.792 120.400 0.099 0.000 2.863 58 D HA 0.561 5.201 4.640 0.000 0.000 0.245 58 D C -0.541 175.814 176.300 0.093 0.000 1.211 58 D CA -0.334 53.745 54.000 0.132 0.000 0.888 58 D CB 2.540 43.431 40.800 0.152 0.000 1.483 58 D HN 0.816 nan 8.370 nan 0.000 0.533 59 G N 1.084 109.940 108.800 0.093 0.000 2.692 59 G HA2 0.609 4.569 3.960 0.000 0.000 0.291 59 G HA3 0.609 4.569 3.960 0.000 0.000 0.291 59 G C -1.403 173.541 174.900 0.073 0.000 1.423 59 G CA -0.712 44.428 45.100 0.068 0.000 0.843 59 G HN 0.453 nan 8.290 nan 0.000 0.486 60 E N -1.161 119.077 120.200 0.063 0.000 2.429 60 E HA 0.618 4.968 4.350 0.000 0.000 0.276 60 E C -0.495 176.148 176.600 0.073 0.000 0.953 60 E CA -0.875 55.572 56.400 0.078 0.000 0.787 60 E CB 1.522 31.263 29.700 0.069 0.000 1.307 60 E HN 0.603 nan 8.360 nan 0.000 0.458 61 T N -1.143 113.474 114.554 0.105 0.000 2.868 61 T HA 0.182 4.532 4.350 0.000 0.000 0.292 61 T C -0.118 174.630 174.700 0.080 0.000 1.028 61 T CA -0.609 61.554 62.100 0.104 0.000 1.059 61 T CB 0.827 69.802 68.868 0.179 0.000 0.991 61 T HN 0.528 nan 8.240 nan 0.000 0.531 62 D N -0.046 120.400 120.400 0.076 0.000 2.313 62 D HA 0.122 4.762 4.640 0.000 0.000 0.239 62 D C 1.156 177.501 176.300 0.074 0.000 1.142 62 D CA -0.455 53.585 54.000 0.067 0.000 0.847 62 D CB 0.984 41.823 40.800 0.065 0.000 1.082 62 D HN 0.719 nan 8.370 nan 0.000 0.480 63 E N 2.921 123.155 120.200 0.056 0.000 2.114 63 E HA -0.246 4.104 4.350 0.000 0.000 0.199 63 E C 1.540 178.170 176.600 0.050 0.000 1.008 63 E CA 0.968 57.397 56.400 0.048 0.000 0.810 63 E CB 0.097 29.817 29.700 0.033 0.000 0.739 63 E HN 0.566 nan 8.360 nan 0.000 0.456 64 L N 0.816 122.068 121.223 0.048 0.000 2.005 64 L HA -0.151 4.189 4.340 0.000 0.000 0.207 64 L C 2.737 179.640 176.870 0.056 0.000 1.072 64 L CA 2.624 57.490 54.840 0.044 0.000 0.744 64 L CB -1.045 41.036 42.059 0.036 0.000 0.895 64 L HN 0.305 nan 8.230 nan 0.000 0.433 65 T N -5.202 109.400 114.554 0.079 0.000 2.849 65 T HA -0.202 4.148 4.350 0.000 0.000 0.270 65 T C 1.858 176.624 174.700 0.109 0.000 1.066 65 T CA 1.741 63.903 62.100 0.105 0.000 1.130 65 T CB -1.104 67.870 68.868 0.176 0.000 0.864 65 T HN 0.321 nan 8.240 nan 0.000 0.481 66 T N 1.494 116.115 114.554 0.112 0.000 2.759 66 T HA -0.057 4.293 4.350 0.000 0.000 0.269 66 T C 1.905 176.646 174.700 0.069 0.000 1.042 66 T CA 1.534 63.698 62.100 0.107 0.000 1.140 66 T CB -0.242 68.687 68.868 0.101 0.000 0.864 66 T HN 0.549 nan 8.240 nan 0.000 0.455 67 K N -0.287 120.142 120.400 0.049 0.000 2.262 67 K HA 0.072 4.392 4.320 0.000 0.000 0.200 67 K C 2.329 178.940 176.600 0.018 0.000 1.049 67 K CA 0.967 57.272 56.287 0.030 0.000 0.979 67 K CB 0.247 32.761 32.500 0.025 0.000 0.773 67 K HN 0.214 nan 8.250 nan 0.000 0.474 68 T N 0.149 114.713 114.554 0.016 0.000 2.983 68 T HA 0.087 4.437 4.350 0.000 0.000 0.250 68 T C 0.243 174.924 174.700 -0.032 0.000 1.037 68 T CA 0.513 62.611 62.100 -0.004 0.000 1.142 68 T CB 0.039 68.907 68.868 0.001 0.000 0.876 68 T HN 0.122 nan 8.240 nan 0.000 0.455 69 N N 0.952 119.625 118.700 -0.045 0.000 2.321 69 N HA 0.470 5.210 4.740 0.000 0.000 0.290 69 N C -1.311 174.117 175.510 -0.136 0.000 1.212 69 N CA -0.939 52.027 53.050 -0.141 0.000 0.767 69 N CB 1.729 40.045 38.487 -0.284 0.000 1.494 69 N HN 0.272 nan 8.380 nan 0.000 0.479 70 Q N 0.418 120.098 119.800 -0.199 0.000 2.342 70 Q HA 0.528 4.868 4.340 0.000 0.000 0.267 70 Q C -1.429 174.424 176.000 -0.245 0.000 1.038 70 Q CA -0.703 55.036 55.803 -0.107 0.000 0.832 70 Q CB 1.729 30.457 28.738 -0.016 0.000 1.323 70 Q HN 0.539 nan 8.270 nan 0.000 0.448 74 G N 3.532 112.429 108.800 0.161 0.000 2.495 74 G HA2 0.769 4.729 3.960 0.000 0.000 0.318 74 G HA3 0.769 4.729 3.960 0.000 0.000 0.318 74 G C -1.369 173.638 174.900 0.179 0.000 1.257 74 G CA -0.707 44.503 45.100 0.183 0.000 0.962 74 G HN 0.616 nan 8.290 nan 0.000 0.483 75 L N 2.277 123.629 121.223 0.215 0.000 2.295 75 L HA 0.319 4.659 4.340 0.000 0.000 0.281 75 L C -0.952 176.033 176.870 0.191 0.000 1.018 75 L CA -0.942 54.004 54.840 0.177 0.000 0.841 75 L CB 1.204 43.365 42.059 0.169 0.000 1.218 75 L HN 0.586 nan 8.230 nan 0.000 0.424 76 Y N 3.266 123.593 120.300 0.046 0.000 2.323 76 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 76 Y C -0.208 175.707 175.900 0.024 0.000 1.092 76 Y CA -0.635 57.483 58.100 0.031 0.000 1.150 76 Y CB 1.321 39.796 38.460 0.025 0.000 1.200 76 Y HN 0.432 nan 8.280 nan 0.000 0.472 77 D N 5.861 125.900 120.400 -0.601 0.000 2.454 77 D HA 0.168 4.808 4.640 0.000 0.000 0.225 77 D C 0.332 176.124 176.300 -0.846 0.000 1.081 77 D CA -0.149 53.540 54.000 -0.519 0.000 0.864 77 D CB 1.133 41.776 40.800 -0.261 0.000 1.040 77 D HN 0.770 nan 8.370 nan 0.000 0.517 78 K N 1.932 121.958 120.400 -0.623 0.000 2.059 78 K HA -0.253 4.067 4.320 0.000 0.000 0.212 78 K C 1.862 178.334 176.600 -0.213 0.000 1.050 78 K CA 1.725 57.806 56.287 -0.342 0.000 0.927 78 K CB 0.193 32.647 32.500 -0.078 0.000 0.714 78 K HN 0.462 nan 8.250 nan 0.000 0.447 79 Q N 0.009 119.708 119.800 -0.169 0.000 1.990 79 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 79 Q C 2.340 178.281 176.000 -0.099 0.000 0.980 79 Q CA 2.008 57.751 55.803 -0.100 0.000 0.832 79 Q CB -0.064 28.629 28.738 -0.075 0.000 0.897 79 Q HN 0.411 nan 8.270 nan 0.000 0.427 80 S N -0.965 114.659 115.700 -0.126 0.000 2.489 80 S HA 0.060 4.530 4.470 0.000 0.000 0.228 80 S C 1.399 175.951 174.600 -0.080 0.000 0.995 80 S CA 0.525 58.672 58.200 -0.089 0.000 0.934 80 S CB 0.045 63.198 63.200 -0.077 0.000 0.771 80 S HN 0.571 nan 8.310 nan 0.000 0.522 81 G N 1.156 109.869 108.800 -0.145 0.000 2.246 81 G HA2 -0.243 3.717 3.960 0.000 0.000 0.273 81 G HA3 -0.243 3.717 3.960 0.000 0.000 0.273 81 G C -0.252 174.670 174.900 0.037 0.000 1.055 81 G CA 0.341 45.422 45.100 -0.032 0.000 0.851 81 G HN 0.623 nan 8.290 nan 0.000 0.500 82 K N -0.806 119.562 120.400 -0.054 0.000 2.259 82 K HA 0.763 5.083 4.320 0.000 0.000 0.252 82 K C -0.434 176.213 176.600 0.079 0.000 0.936 82 K CA -0.963 55.337 56.287 0.021 0.000 0.810 82 K CB 2.551 35.041 32.500 -0.016 0.000 1.143 82 K HN 0.197 nan 8.250 nan 0.000 0.427 83 I N 1.505 122.152 120.570 0.129 0.000 2.646 83 I HA 0.261 4.431 4.170 0.000 0.000 0.299 83 I C -1.438 174.717 176.117 0.063 0.000 1.036 83 I CA -0.776 60.616 61.300 0.153 0.000 1.074 83 I CB 1.808 39.920 38.000 0.187 0.000 1.258 83 I HN 0.583 nan 8.210 nan 0.000 0.430 84 N N 7.112 125.853 118.700 0.067 0.000 2.479 84 N HA 0.499 5.239 4.740 0.000 0.000 0.261 84 N C -1.457 174.007 175.510 -0.077 0.000 0.979 84 N CA -0.493 52.541 53.050 -0.026 0.000 0.930 84 N CB 1.470 39.998 38.487 0.068 0.000 1.172 84 N HN 0.359 nan 8.380 nan 0.000 0.499 85 L N 2.571 123.657 121.223 -0.229 0.000 2.325 85 L HA 0.493 4.833 4.340 0.000 0.000 0.279 85 L C -0.945 175.673 176.870 -0.420 0.000 1.054 85 L CA -0.703 54.036 54.840 -0.168 0.000 0.804 85 L CB 0.544 42.556 42.059 -0.078 0.000 1.200 85 L HN 0.479 nan 8.230 nan 0.000 0.436 86 Y N 1.725 122.039 120.300 0.024 0.000 2.331 86 Y HA 0.363 4.913 4.550 0.000 0.000 0.326 86 Y C -0.032 175.882 175.900 0.023 0.000 1.020 86 Y CA -0.721 57.389 58.100 0.018 0.000 1.136 86 Y CB 1.513 39.978 38.460 0.008 0.000 1.157 86 Y HN 0.471 nan 8.280 nan 0.000 0.444 87 R N 2.468 123.050 120.500 0.137 0.000 2.489 87 R HA 0.682 5.022 4.340 0.000 0.000 0.287 87 R C -0.879 175.478 176.300 0.095 0.000 1.053 87 R CA 0.063 56.228 56.100 0.109 0.000 1.036 87 R CB 0.395 30.748 30.300 0.089 0.000 0.966 87 R HN 0.829 nan 8.270 nan 0.000 0.432 88 A N 6.307 129.178 122.820 0.085 0.000 2.422 88 A HA 0.550 4.870 4.320 0.000 0.000 0.302 88 A C -2.567 175.008 177.584 -0.014 0.000 1.041 88 A CA -1.626 50.412 52.037 0.002 0.000 0.708 88 A CB 1.673 20.671 19.000 -0.004 0.000 1.257 88 A HN 0.568 nan 8.150 nan 0.000 0.414 89 P HA 0.374 nan 4.420 nan 0.000 0.275 89 P C -0.677 176.521 177.300 -0.169 0.000 1.228 89 P CA -0.167 62.848 63.100 -0.142 0.000 0.786 89 P CB 1.035 32.481 31.700 -0.424 0.000 0.927 90 V N 3.711 123.510 119.914 -0.192 0.000 2.328 90 V HA 0.189 4.309 4.120 0.000 0.000 0.278 90 V C 0.269 176.272 176.094 -0.152 0.000 1.021 90 V CA -0.579 61.533 62.300 -0.313 0.000 0.838 90 V CB 1.585 32.964 31.823 -0.740 0.000 0.999 90 V HN 0.268 nan 8.190 nan 0.000 0.447 91 V N 4.238 124.085 119.914 -0.112 0.000 2.398 91 V HA 0.355 4.475 4.120 0.000 0.000 0.286 91 V C 0.508 176.580 176.094 -0.036 0.000 1.026 91 V CA -0.228 62.047 62.300 -0.042 0.000 0.868 91 V CB 2.228 34.035 31.823 -0.027 0.000 0.982 91 V HN 0.876 nan 8.190 nan 0.000 0.443 92 T N 4.662 119.210 114.554 -0.010 0.000 2.728 92 T HA 0.367 4.717 4.350 0.000 0.000 0.296 92 T C 0.097 174.806 174.700 0.015 0.000 0.940 92 T CA 0.028 62.126 62.100 -0.003 0.000 1.013 92 T CB 0.520 69.389 68.868 0.002 0.000 0.912 92 T HN 0.713 nan 8.240 nan 0.000 0.484 93 S N 3.553 119.264 115.700 0.019 0.000 2.621 93 S HA 0.600 5.070 4.470 0.000 0.000 0.302 93 S C -0.295 174.326 174.600 0.036 0.000 1.093 93 S CA -1.048 57.175 58.200 0.039 0.000 1.017 93 S CB 1.671 64.906 63.200 0.058 0.000 1.077 93 S HN 0.521 nan 8.310 nan 0.000 0.517 94 K N 1.095 121.515 120.400 0.034 0.000 2.318 94 K HA 0.611 4.931 4.320 0.000 0.000 0.249 94 K C -1.203 175.374 176.600 -0.037 0.000 0.942 94 K CA -0.486 55.803 56.287 0.004 0.000 0.808 94 K CB 1.669 34.169 32.500 -0.001 0.000 1.189 94 K HN 0.475 nan 8.250 nan 0.000 0.428 95 I N 2.014 122.530 120.570 -0.090 0.000 2.404 95 I HA 0.370 4.540 4.170 0.000 0.000 0.293 95 I C -0.862 175.143 176.117 -0.187 0.000 0.992 95 I CA -1.105 60.051 61.300 -0.240 0.000 1.149 95 I CB 1.847 39.682 38.000 -0.274 0.000 1.315 95 I HN 0.179 nan 8.210 nan 0.000 0.446 96 V N 5.300 125.080 119.914 -0.223 0.000 2.577 96 V HA 0.410 4.530 4.120 0.000 0.000 0.303 96 V C -0.375 175.630 176.094 -0.147 0.000 1.042 96 V CA -0.238 61.980 62.300 -0.137 0.000 0.872 96 V CB 2.185 33.960 31.823 -0.079 0.000 0.998 96 V HN 0.784 nan 8.190 nan 0.000 0.423 97 S N 5.740 121.378 115.700 -0.103 0.000 2.416 97 S HA 0.433 4.903 4.470 0.000 0.000 0.287 97 S C 0.279 174.848 174.600 -0.050 0.000 1.139 97 S CA -0.308 57.844 58.200 -0.080 0.000 1.058 97 S CB 0.203 63.367 63.200 -0.059 0.000 0.967 97 S HN 0.796 nan 8.310 nan 0.000 0.495 98 K N 4.348 124.724 120.400 -0.041 0.000 2.832 98 K HA 0.275 4.595 4.320 0.000 0.000 0.211 98 K C 0.424 177.017 176.600 -0.011 0.000 1.112 98 K CA -0.266 56.009 56.287 -0.020 0.000 1.108 98 K CB 0.012 32.507 32.500 -0.009 0.000 0.899 98 K HN 0.645 nan 8.250 nan 0.000 0.464 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574