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_C 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 0.000 176.296 176.300 -0.007 0.000 0.893 5 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 5 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 6 S N 3.495 119.191 115.700 -0.006 0.000 2.520 6 S HA 0.625 5.095 4.470 0.000 0.000 0.324 6 S C -0.026 174.569 174.600 -0.007 0.000 1.069 6 S CA -0.675 57.520 58.200 -0.008 0.000 1.121 6 S CB 0.064 63.259 63.200 -0.008 0.000 0.971 6 S HN 0.574 nan 8.310 nan 0.000 0.463 7 I N 4.230 124.794 120.570 -0.009 0.000 2.452 7 I HA 0.273 4.443 4.170 0.000 0.000 0.287 7 I C 0.911 177.023 176.117 -0.008 0.000 1.079 7 I CA -0.407 60.889 61.300 -0.007 0.000 1.387 7 I CB -0.156 37.840 38.000 -0.008 0.000 1.404 7 I HN 0.618 nan 8.210 nan 0.000 0.522 8 A N 7.846 130.664 122.820 -0.004 0.000 2.363 8 A HA 0.565 4.885 4.320 0.000 0.000 0.270 8 A C 0.135 177.719 177.584 -0.000 0.000 1.121 8 A CA -0.498 51.537 52.037 -0.003 0.000 0.800 8 A CB 0.151 19.151 19.000 -0.000 0.000 1.052 8 A HN 0.680 nan 8.150 nan 0.000 0.493 9 I N 2.770 123.338 120.570 -0.002 0.000 2.308 9 I HA 0.049 4.219 4.170 0.000 0.000 0.293 9 I C 0.687 176.816 176.117 0.020 0.000 1.078 9 I CA 0.108 61.412 61.300 0.006 0.000 1.292 9 I CB 0.836 38.830 38.000 -0.009 0.000 1.423 9 I HN 0.866 nan 8.210 nan 0.000 0.493 10 D N 3.648 124.063 120.400 0.026 0.000 2.162 10 D HA -0.060 4.580 4.640 0.000 0.000 0.203 10 D C 0.426 176.750 176.300 0.039 0.000 0.967 10 D CA 0.965 54.981 54.000 0.027 0.000 0.840 10 D CB 0.476 41.289 40.800 0.021 0.000 0.972 10 D HN 0.566 nan 8.370 nan 0.000 0.482 11 S N -1.816 113.919 115.700 0.058 0.000 2.537 11 S HA 0.426 4.896 4.470 0.000 0.000 0.271 11 S C -1.574 173.116 174.600 0.149 0.000 1.148 11 S CA -1.037 57.210 58.200 0.078 0.000 0.868 11 S CB 1.436 64.663 63.200 0.045 0.000 1.115 11 S HN 0.095 nan 8.310 nan 0.000 0.461 12 Y N 1.598 121.897 120.300 -0.002 0.000 2.346 12 Y HA 0.665 5.215 4.550 0.000 0.000 0.332 12 Y C -0.904 174.994 175.900 -0.003 0.000 0.985 12 Y CA -0.600 57.498 58.100 -0.004 0.000 1.112 12 Y CB 2.006 40.464 38.460 -0.003 0.000 1.170 12 Y HN 0.907 nan 8.280 nan 0.000 0.447 13 Q N 4.364 123.901 119.800 -0.438 0.000 2.347 13 Q HA 0.310 4.650 4.340 0.000 0.000 0.262 13 Q C -0.078 175.530 176.000 -0.653 0.000 0.980 13 Q CA 0.050 55.600 55.803 -0.422 0.000 0.867 13 Q CB 1.537 30.162 28.738 -0.188 0.000 1.242 13 Q HN 0.888 nan 8.270 nan 0.000 0.453 14 E N 2.379 122.220 120.200 -0.598 0.000 2.250 14 E HA 0.017 4.367 4.350 0.000 0.000 0.192 14 E C -0.414 176.064 176.600 -0.202 0.000 0.986 14 E CA 0.299 56.433 56.400 -0.443 0.000 0.849 14 E CB 0.557 30.076 29.700 -0.301 0.000 0.797 14 E HN 0.701 nan 8.360 nan 0.000 0.482 15 D N 1.417 121.721 120.400 -0.159 0.000 2.344 15 D HA 0.105 4.745 4.640 0.000 0.000 0.244 15 D C -2.240 174.011 176.300 -0.082 0.000 1.134 15 D CA -1.253 52.691 54.000 -0.094 0.000 0.930 15 D CB 0.522 41.278 40.800 -0.073 0.000 1.175 15 D HN -0.032 nan 8.370 nan 0.000 0.437 16 P HA 0.005 nan 4.420 nan 0.000 0.265 16 P C 0.071 177.339 177.300 -0.053 0.000 1.193 16 P CA 0.242 63.311 63.100 -0.052 0.000 0.765 16 P CB 0.736 32.410 31.700 -0.044 0.000 0.823 17 S N 1.417 117.086 115.700 -0.050 0.000 4.736 17 S HA 0.183 4.653 4.470 0.000 0.000 0.170 17 S C 0.425 175.000 174.600 -0.042 0.000 1.074 17 S CA 0.167 58.340 58.200 -0.045 0.000 1.250 17 S CB -0.467 62.705 63.200 -0.047 0.000 1.772 17 S HN 0.288 nan 8.310 nan 0.000 0.633 18 V N 0.761 120.650 119.914 -0.043 0.000 2.966 18 V HA 0.966 5.086 4.120 0.000 0.000 0.317 18 V C -0.609 175.452 176.094 -0.055 0.000 1.070 18 V CA -0.781 61.491 62.300 -0.046 0.000 1.008 18 V CB 1.541 33.341 31.823 -0.039 0.000 1.070 18 V HN 0.479 nan 8.190 nan 0.000 0.457 19 V N 2.287 122.157 119.914 -0.074 0.000 2.638 19 V HA 0.462 4.582 4.120 0.000 0.000 0.306 19 V C -0.351 175.680 176.094 -0.104 0.000 1.052 19 V CA -0.557 61.689 62.300 -0.090 0.000 0.885 19 V CB 1.917 33.673 31.823 -0.112 0.000 0.999 19 V HN 0.792 nan 8.190 nan 0.000 0.424 20 V N 3.385 123.243 119.914 -0.094 0.000 2.333 20 V HA 0.387 4.508 4.120 0.000 0.000 0.274 20 V C 0.444 176.455 176.094 -0.139 0.000 1.028 20 V CA 0.050 62.293 62.300 -0.095 0.000 0.851 20 V CB 1.483 33.267 31.823 -0.065 0.000 1.000 20 V HN 0.900 nan 8.190 nan 0.000 0.456 21 S N 4.393 119.987 115.700 -0.178 0.000 2.541 21 S HA 0.466 4.937 4.470 0.000 0.000 0.283 21 S C -0.241 174.171 174.600 -0.312 0.000 1.196 21 S CA -0.593 57.419 58.200 -0.314 0.000 1.062 21 S CB 0.762 63.710 63.200 -0.419 0.000 1.009 21 S HN 0.828 nan 8.310 nan 0.000 0.502 22 N N 3.642 122.092 118.700 -0.417 0.000 2.524 22 N HA 0.450 5.190 4.740 0.000 0.000 0.261 22 N C -0.885 174.413 175.510 -0.353 0.000 0.998 22 N CA -0.398 52.494 53.050 -0.262 0.000 0.915 22 N CB 0.257 38.661 38.487 -0.139 0.000 1.187 22 N HN 0.429 nan 8.380 nan 0.000 0.507 23 F N 1.843 121.744 119.950 -0.082 0.000 2.496 23 F HA 0.540 5.067 4.527 0.000 0.000 0.201 23 F C 0.425 176.250 175.800 0.041 0.000 1.140 23 F CA -0.140 57.823 58.000 -0.063 0.000 0.981 23 F CB -0.134 38.685 39.000 -0.301 0.000 1.222 23 F HN 0.343 nan 8.300 nan 0.000 0.653 24 F N -1.550 118.553 119.950 0.254 0.000 2.629 24 F HA 0.557 5.084 4.527 0.000 0.000 0.316 24 F C -0.906 174.953 175.800 0.097 0.000 1.081 24 F CA -1.955 56.121 58.000 0.127 0.000 0.954 24 F CB 0.674 39.733 39.000 0.099 0.000 1.337 24 F HN -0.166 nan 8.300 nan 0.000 0.474 25 K N 1.116 121.662 120.400 0.244 0.000 2.447 25 K HA 0.386 4.706 4.320 0.000 0.000 0.281 25 K C 0.731 177.436 176.600 0.175 0.000 1.031 25 K CA 0.857 57.225 56.287 0.135 0.000 1.019 25 K CB 0.290 32.859 32.500 0.116 0.000 0.918 25 K HN 1.173 nan 8.250 nan 0.000 0.476 26 G N 1.403 110.230 108.800 0.045 0.000 2.132 26 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 26 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 26 G C 0.114 175.005 174.900 -0.016 0.000 0.989 26 G CA 0.038 45.169 45.100 0.051 0.000 0.676 26 G HN 0.533 nan 8.290 nan 0.000 0.522 27 V N 0.390 120.113 119.914 -0.318 0.000 2.788 27 V HA 0.502 4.622 4.120 0.000 0.000 0.307 27 V C 0.778 176.717 176.094 -0.259 0.000 1.069 27 V CA 0.350 62.293 62.300 -0.596 0.000 1.173 27 V CB 0.576 31.762 31.823 -1.061 0.000 0.925 27 V HN 0.386 nan 8.190 nan 0.000 0.492 28 R N 4.765 125.157 120.500 -0.181 0.000 2.422 28 R HA 0.547 4.887 4.340 0.000 0.000 0.307 28 R C -1.487 174.739 176.300 -0.123 0.000 1.004 28 R CA -0.578 55.459 56.100 -0.104 0.000 0.882 28 R CB 1.990 32.273 30.300 -0.030 0.000 1.164 28 R HN 0.610 nan 8.270 nan 0.000 0.489 29 V N 4.843 124.684 119.914 -0.121 0.000 2.370 29 V HA 0.304 4.424 4.120 0.000 0.000 0.283 29 V C -1.892 174.199 176.094 -0.005 0.000 1.023 29 V CA -2.010 60.248 62.300 -0.071 0.000 0.857 29 V CB 1.412 33.212 31.823 -0.038 0.000 0.985 29 V HN 0.625 nan 8.190 nan 0.000 0.443 30 P HA 0.110 nan 4.420 nan 0.000 0.265 30 P C 0.854 178.174 177.300 0.034 0.000 1.193 30 P CA -0.340 62.765 63.100 0.009 0.000 0.765 30 P CB 0.464 32.163 31.700 -0.002 0.000 0.823 31 K N 1.613 122.030 120.400 0.028 0.000 2.211 31 K HA -0.196 4.125 4.320 0.000 0.000 0.204 31 K C 0.482 177.108 176.600 0.045 0.000 1.047 31 K CA 1.521 57.832 56.287 0.040 0.000 0.935 31 K CB -0.279 32.236 32.500 0.026 0.000 0.728 31 K HN 0.221 nan 8.250 nan 0.000 0.452 32 D N 1.182 121.598 120.400 0.026 0.000 2.317 32 D HA -0.034 4.606 4.640 0.000 0.000 0.211 32 D C -0.028 176.276 176.300 0.006 0.000 0.966 32 D CA 0.675 54.684 54.000 0.015 0.000 0.876 32 D CB -0.226 40.575 40.800 0.002 0.000 0.927 32 D HN 0.198 nan 8.370 nan 0.000 0.519 33 T N 2.074 116.631 114.554 0.004 0.000 2.871 33 T HA 0.035 4.385 4.350 0.000 0.000 0.296 33 T C 0.411 175.072 174.700 -0.065 0.000 0.998 33 T CA 0.334 62.389 62.100 -0.075 0.000 1.162 33 T CB 0.686 69.499 68.868 -0.091 0.000 0.947 33 T HN 0.039 nan 8.240 nan 0.000 0.536 34 E N 2.093 122.192 120.200 -0.168 0.000 2.166 34 E HA 0.472 4.822 4.350 0.000 0.000 0.275 34 E C -0.793 175.665 176.600 -0.235 0.000 0.941 34 E CA -0.456 55.896 56.400 -0.081 0.000 0.784 34 E CB 1.104 30.782 29.700 -0.037 0.000 1.115 34 E HN 0.467 nan 8.360 nan 0.000 0.399 35 F N 1.186 121.152 119.950 0.028 0.000 2.556 35 F HA 0.394 4.922 4.527 0.000 0.000 0.327 35 F C 0.020 175.821 175.800 0.002 0.000 1.059 35 F CA -0.891 57.132 58.000 0.037 0.000 0.953 35 F CB 1.808 40.836 39.000 0.046 0.000 1.227 35 F HN 0.259 nan 8.300 nan 0.000 0.478 36 Q N 1.574 121.485 119.800 0.186 0.000 2.372 36 Q HA 0.634 4.974 4.340 0.000 0.000 0.273 36 Q C -1.739 174.195 176.000 -0.110 0.000 1.078 36 Q CA -0.694 55.085 55.803 -0.039 0.000 0.806 36 Q CB 2.867 31.535 28.738 -0.116 0.000 1.332 36 Q HN 0.497 nan 8.270 nan 0.000 0.435 37 L N 2.223 123.269 121.223 -0.294 0.000 2.329 37 L HA 0.616 4.956 4.340 0.000 0.000 0.279 37 L C -1.851 174.776 176.870 -0.406 0.000 1.014 37 L CA -0.366 54.357 54.840 -0.194 0.000 0.814 37 L CB 0.930 42.936 42.059 -0.089 0.000 1.257 37 L HN 0.609 nan 8.230 nan 0.000 0.424 38 Y N 3.626 123.940 120.300 0.023 0.000 2.391 38 Y HA 0.532 5.083 4.550 0.000 0.000 0.341 38 Y C -0.293 175.612 175.900 0.008 0.000 0.965 38 Y CA -0.722 57.388 58.100 0.016 0.000 1.067 38 Y CB 1.796 40.267 38.460 0.018 0.000 1.199 38 Y HN 0.448 nan 8.280 nan 0.000 0.450 39 K N 3.218 123.698 120.400 0.133 0.000 2.221 39 K HA 0.354 4.674 4.320 0.000 0.000 0.258 39 K C -0.814 175.829 176.600 0.072 0.000 0.944 39 K CA -0.948 55.384 56.287 0.075 0.000 0.823 39 K CB 1.312 33.833 32.500 0.035 0.000 1.113 39 K HN 0.674 nan 8.250 nan 0.000 0.431 40 K N 3.481 123.911 120.400 0.050 0.000 2.412 40 K HA 0.052 4.372 4.320 0.000 0.000 0.281 40 K C -0.478 176.140 176.600 0.030 0.000 1.027 40 K CA 0.010 56.319 56.287 0.037 0.000 0.989 40 K CB 0.580 33.094 32.500 0.024 0.000 0.935 40 K HN 0.509 nan 8.250 nan 0.000 0.475 41 R N 3.840 124.358 120.500 0.029 0.000 2.316 41 R HA 0.114 4.455 4.340 0.000 0.000 0.314 41 R C -0.475 175.837 176.300 0.021 0.000 1.069 41 R CA 0.285 56.401 56.100 0.026 0.000 0.959 41 R CB 0.662 30.978 30.300 0.026 0.000 0.987 41 R HN 0.456 nan 8.270 nan 0.000 0.446 42 K N 2.940 123.352 120.400 0.020 0.000 2.422 42 K HA 0.236 4.556 4.320 0.000 0.000 0.251 42 K C -0.932 175.681 176.600 0.022 0.000 0.933 42 K CA -1.052 55.245 56.287 0.016 0.000 0.798 42 K CB 2.468 34.972 32.500 0.007 0.000 1.238 42 K HN 0.279 nan 8.250 nan 0.000 0.428 43 Q N 1.170 120.988 119.800 0.029 0.000 2.222 43 Q HA 0.239 4.579 4.340 0.000 0.000 0.252 43 Q C -0.684 175.335 176.000 0.032 0.000 0.926 43 Q CA -0.286 55.547 55.803 0.051 0.000 0.899 43 Q CB 1.030 29.811 28.738 0.072 0.000 1.250 43 Q HN 0.340 nan 8.270 nan 0.000 0.441 44 D N 1.583 122.009 120.400 0.044 0.000 2.313 44 D HA 0.106 4.746 4.640 0.000 0.000 0.247 44 D C -0.429 175.816 176.300 -0.092 0.000 1.094 44 D CA 0.009 53.946 54.000 -0.105 0.000 0.925 44 D CB 0.970 41.597 40.800 -0.289 0.000 1.188 44 D HN 0.358 nan 8.370 nan 0.000 0.430 45 Q N 0.958 120.598 119.800 -0.267 0.000 2.312 45 Q HA 0.491 4.831 4.340 0.000 0.000 0.263 45 Q C -0.996 174.808 176.000 -0.327 0.000 0.995 45 Q CA -0.590 55.140 55.803 -0.123 0.000 0.853 45 Q CB 1.705 30.403 28.738 -0.066 0.000 1.300 45 Q HN 0.319 nan 8.270 nan 0.000 0.448 46 F N 0.142 120.109 119.950 0.028 0.000 2.593 46 F HA 0.616 5.143 4.527 0.000 0.000 0.320 46 F C -0.322 175.493 175.800 0.025 0.000 1.060 46 F CA -1.094 56.921 58.000 0.026 0.000 0.940 46 F CB 1.606 40.620 39.000 0.024 0.000 1.268 46 F HN 0.154 nan 8.300 nan 0.000 0.475 47 V N 2.626 122.682 119.914 0.237 0.000 2.604 47 V HA 0.520 4.641 4.120 0.000 0.000 0.305 47 V C -1.323 174.865 176.094 0.157 0.000 1.043 47 V CA -0.705 61.686 62.300 0.152 0.000 0.888 47 V CB 2.154 34.037 31.823 0.100 0.000 0.995 47 V HN 0.551 nan 8.190 nan 0.000 0.429 48 L N 4.991 126.289 121.223 0.125 0.000 2.333 48 L HA 0.690 5.030 4.340 0.000 0.000 0.280 48 L C -0.901 176.057 176.870 0.147 0.000 1.004 48 L CA -0.006 54.896 54.840 0.105 0.000 0.820 48 L CB 1.507 43.593 42.059 0.046 0.000 1.247 48 L HN 0.808 nan 8.230 nan 0.000 0.416 49 H N 3.116 122.215 119.070 0.049 0.000 2.589 49 H HA 0.836 5.392 4.556 0.000 0.000 0.351 49 H C -0.601 174.762 175.328 0.058 0.000 1.074 49 H CA -0.074 56.009 56.048 0.058 0.000 1.203 49 H CB 1.870 31.661 29.762 0.048 0.000 1.558 49 H HN 0.807 nan 8.280 nan 0.000 0.522 50 G N 2.870 111.344 108.800 -0.543 0.000 2.619 50 G HA2 0.529 4.489 3.960 0.000 0.000 0.296 50 G HA3 0.529 4.489 3.960 0.000 0.000 0.296 50 G C -1.393 173.304 174.900 -0.338 0.000 1.334 50 G CA -0.700 44.208 45.100 -0.320 0.000 0.934 50 G HN 0.615 nan 8.290 nan 0.000 0.476 51 E N -0.718 119.431 120.200 -0.085 0.000 2.390 51 E HA 0.322 4.672 4.350 0.000 0.000 0.277 51 E C -0.626 176.023 176.600 0.082 0.000 0.939 51 E CA -0.645 55.767 56.400 0.020 0.000 0.769 51 E CB 2.610 32.329 29.700 0.033 0.000 1.251 51 E HN 0.578 nan 8.360 nan 0.000 0.450 52 N N -0.123 118.633 118.700 0.092 0.000 3.184 52 N HA 0.125 4.865 4.740 0.000 0.000 0.353 52 N C 0.370 175.897 175.510 0.028 0.000 1.441 52 N CA -0.695 52.398 53.050 0.072 0.000 0.723 52 N CB 1.132 39.678 38.487 0.099 0.000 1.547 52 N HN 0.437 nan 8.380 nan 0.000 0.624 53 E N 0.611 120.822 120.200 0.017 0.000 2.170 53 E HA 0.021 4.371 4.350 0.000 0.000 0.191 53 E C 0.805 177.401 176.600 -0.008 0.000 0.981 53 E CA 0.977 57.383 56.400 0.010 0.000 0.830 53 E CB 0.358 30.065 29.700 0.012 0.000 0.775 53 E HN 0.362 nan 8.360 nan 0.000 0.470 54 R N -0.675 119.807 120.500 -0.031 0.000 2.446 54 R HA 0.343 4.683 4.340 0.000 0.000 0.254 54 R C 0.332 176.528 176.300 -0.173 0.000 0.918 54 R CA -0.149 55.901 56.100 -0.084 0.000 1.069 54 R CB 1.045 31.307 30.300 -0.062 0.000 1.194 54 R HN 0.033 nan 8.270 nan 0.000 0.534 55 L N 0.311 121.445 121.223 -0.148 0.000 2.279 55 L HA 0.467 4.807 4.340 0.000 0.000 0.262 55 L C -0.403 176.308 176.870 -0.265 0.000 1.019 55 L CA -0.883 53.791 54.840 -0.277 0.000 0.823 55 L CB 1.976 43.813 42.059 -0.370 0.000 1.358 55 L HN -0.107 nan 8.230 nan 0.000 0.432 56 E N 0.571 120.517 120.200 -0.423 0.000 2.275 56 E HA 0.358 4.708 4.350 0.000 0.000 0.270 56 E C -1.940 174.377 176.600 -0.471 0.000 0.882 56 E CA -0.529 55.697 56.400 -0.290 0.000 0.758 56 E CB 2.572 32.207 29.700 -0.109 0.000 1.195 56 E HN 0.325 nan 8.360 nan 0.000 0.419 57 Y N 1.174 121.363 120.300 -0.183 0.000 2.328 57 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 57 Y C -0.070 175.764 175.900 -0.110 0.000 0.960 57 Y CA -0.672 57.345 58.100 -0.139 0.000 1.134 57 Y CB 1.594 39.964 38.460 -0.149 0.000 1.166 57 Y HN 0.252 nan 8.280 nan 0.000 0.464 58 D N 2.327 122.786 120.400 0.099 0.000 2.863 58 D HA 0.555 5.195 4.640 0.000 0.000 0.245 58 D C -0.584 175.770 176.300 0.089 0.000 1.211 58 D CA -0.334 53.742 54.000 0.128 0.000 0.888 58 D CB 2.493 43.380 40.800 0.145 0.000 1.483 58 D HN 0.808 nan 8.370 nan 0.000 0.533 59 G N 1.092 109.945 108.800 0.089 0.000 2.704 59 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 59 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 59 G C -1.325 173.618 174.900 0.071 0.000 1.421 59 G CA -0.716 44.422 45.100 0.064 0.000 0.870 59 G HN 0.433 nan 8.290 nan 0.000 0.492 60 E N -0.823 119.413 120.200 0.061 0.000 2.369 60 E HA 0.662 5.012 4.350 0.000 0.000 0.270 60 E C -0.296 176.346 176.600 0.070 0.000 0.909 60 E CA -0.804 55.640 56.400 0.074 0.000 0.775 60 E CB 1.758 31.497 29.700 0.065 0.000 1.270 60 E HN 0.559 nan 8.360 nan 0.000 0.445 61 T N -0.806 113.809 114.554 0.101 0.000 2.868 61 T HA 0.109 4.459 4.350 0.000 0.000 0.292 61 T C 0.136 174.885 174.700 0.080 0.000 1.028 61 T CA -0.755 61.406 62.100 0.102 0.000 1.059 61 T CB 0.898 69.870 68.868 0.173 0.000 0.991 61 T HN 0.524 nan 8.240 nan 0.000 0.531 62 D N 0.581 121.029 120.400 0.079 0.000 2.280 62 D HA 0.057 4.697 4.640 0.000 0.000 0.243 62 D C 0.974 177.317 176.300 0.072 0.000 1.129 62 D CA -0.301 53.740 54.000 0.068 0.000 0.848 62 D CB 1.211 42.051 40.800 0.067 0.000 1.107 62 D HN 0.807 nan 8.370 nan 0.000 0.471 63 E N 3.048 123.281 120.200 0.054 0.000 2.086 63 E HA -0.242 4.108 4.350 0.000 0.000 0.200 63 E C 1.725 178.353 176.600 0.046 0.000 1.012 63 E CA 1.026 57.453 56.400 0.045 0.000 0.812 63 E CB 0.174 29.892 29.700 0.030 0.000 0.743 63 E HN 0.481 nan 8.360 nan 0.000 0.453 64 L N 0.700 121.950 121.223 0.044 0.000 2.056 64 L HA -0.115 4.225 4.340 0.000 0.000 0.207 64 L C 2.376 179.276 176.870 0.050 0.000 1.078 64 L CA 1.959 56.823 54.840 0.040 0.000 0.749 64 L CB -0.755 41.324 42.059 0.033 0.000 0.901 64 L HN 0.101 nan 8.230 nan 0.000 0.433 65 T N -1.099 113.499 114.554 0.072 0.000 2.720 65 T HA -0.199 4.151 4.350 0.000 0.000 0.268 65 T C 1.755 176.518 174.700 0.105 0.000 1.037 65 T CA 1.978 64.138 62.100 0.100 0.000 1.144 65 T CB -0.745 68.216 68.868 0.156 0.000 0.864 65 T HN 0.639 nan 8.240 nan 0.000 0.444 66 T N 0.912 115.534 114.554 0.113 0.000 2.849 66 T HA -0.079 4.271 4.350 0.000 0.000 0.270 66 T C 1.807 176.547 174.700 0.067 0.000 1.066 66 T CA 1.044 63.211 62.100 0.111 0.000 1.130 66 T CB -0.281 68.655 68.868 0.114 0.000 0.864 66 T HN 0.377 nan 8.240 nan 0.000 0.481 67 K N 0.536 120.965 120.400 0.048 0.000 2.186 67 K HA 0.065 4.385 4.320 0.000 0.000 0.202 67 K C 2.453 179.064 176.600 0.018 0.000 1.052 67 K CA 1.358 57.663 56.287 0.030 0.000 0.965 67 K CB 0.021 32.536 32.500 0.024 0.000 0.746 67 K HN 0.372 nan 8.250 nan 0.000 0.457 68 T N 0.194 114.757 114.554 0.015 0.000 2.983 68 T HA 0.062 4.412 4.350 0.000 0.000 0.250 68 T C 0.315 174.997 174.700 -0.030 0.000 1.037 68 T CA 0.597 62.695 62.100 -0.003 0.000 1.142 68 T CB 0.015 68.883 68.868 0.000 0.000 0.876 68 T HN 0.139 nan 8.240 nan 0.000 0.455 69 N N 0.922 119.595 118.700 -0.045 0.000 2.321 69 N HA 0.480 5.220 4.740 0.000 0.000 0.290 69 N C -1.261 174.170 175.510 -0.131 0.000 1.212 69 N CA -0.929 52.039 53.050 -0.136 0.000 0.767 69 N CB 1.726 40.054 38.487 -0.265 0.000 1.494 69 N HN 0.290 nan 8.380 nan 0.000 0.479 70 Q N 0.347 120.035 119.800 -0.186 0.000 2.377 70 Q HA 0.536 4.876 4.340 0.000 0.000 0.271 70 Q C -1.440 174.434 176.000 -0.211 0.000 1.077 70 Q CA -0.729 55.022 55.803 -0.087 0.000 0.820 70 Q CB 1.791 30.527 28.738 -0.003 0.000 1.347 70 Q HN 0.545 nan 8.270 nan 0.000 0.444 74 G N 3.216 112.114 108.800 0.163 0.000 2.513 74 G HA2 0.717 4.677 3.960 0.000 0.000 0.317 74 G HA3 0.717 4.677 3.960 0.000 0.000 0.317 74 G C -1.302 173.704 174.900 0.177 0.000 1.277 74 G CA -0.662 44.548 45.100 0.184 0.000 0.955 74 G HN 0.650 nan 8.290 nan 0.000 0.484 75 L N 2.671 124.017 121.223 0.206 0.000 2.321 75 L HA 0.301 4.641 4.340 0.000 0.000 0.272 75 L C -0.779 176.180 176.870 0.148 0.000 1.050 75 L CA -0.961 53.973 54.840 0.157 0.000 0.893 75 L CB 0.476 42.629 42.059 0.157 0.000 1.272 75 L HN 0.615 nan 8.230 nan 0.000 0.435 76 Y N 3.427 123.753 120.300 0.044 0.000 2.316 76 Y HA 0.169 4.719 4.550 0.000 0.000 0.331 76 Y C 0.059 175.973 175.900 0.023 0.000 1.083 76 Y CA -0.291 57.828 58.100 0.030 0.000 1.206 76 Y CB 0.845 39.319 38.460 0.023 0.000 1.195 76 Y HN 0.405 nan 8.280 nan 0.000 0.497 77 D N 5.845 125.796 120.400 -0.749 0.000 2.329 77 D HA 0.159 4.799 4.640 0.000 0.000 0.232 77 D C 0.307 176.128 176.300 -0.798 0.000 1.088 77 D CA -0.176 53.495 54.000 -0.548 0.000 0.835 77 D CB 1.371 41.986 40.800 -0.307 0.000 1.078 77 D HN 0.753 nan 8.370 nan 0.000 0.495 78 K N 2.125 122.304 120.400 -0.367 0.000 2.009 78 K HA -0.192 4.128 4.320 0.000 0.000 0.210 78 K C 1.871 178.422 176.600 -0.081 0.000 1.049 78 K CA 1.355 57.585 56.287 -0.096 0.000 0.929 78 K CB 0.202 32.724 32.500 0.037 0.000 0.714 78 K HN 0.480 nan 8.250 nan 0.000 0.440 79 Q N 0.180 119.926 119.800 -0.090 0.000 1.990 79 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 79 Q C 2.321 178.281 176.000 -0.067 0.000 0.980 79 Q CA 2.020 57.789 55.803 -0.056 0.000 0.832 79 Q CB -0.015 28.696 28.738 -0.045 0.000 0.897 79 Q HN 0.380 nan 8.270 nan 0.000 0.427 80 S N -1.152 114.483 115.700 -0.107 0.000 2.461 80 S HA 0.034 4.504 4.470 0.000 0.000 0.228 80 S C 1.355 175.901 174.600 -0.089 0.000 1.005 80 S CA 0.677 58.823 58.200 -0.089 0.000 0.942 80 S CB 0.071 63.218 63.200 -0.089 0.000 0.776 80 S HN 0.569 nan 8.310 nan 0.000 0.514 81 G N 1.179 109.882 108.800 -0.163 0.000 2.246 81 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 81 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 81 G C -0.238 174.639 174.900 -0.039 0.000 1.055 81 G CA 0.370 45.431 45.100 -0.065 0.000 0.851 81 G HN 0.627 nan 8.290 nan 0.000 0.500 82 K N -0.839 119.448 120.400 -0.188 0.000 2.259 82 K HA 0.770 5.090 4.320 0.000 0.000 0.249 82 K C -0.423 176.141 176.600 -0.060 0.000 0.942 82 K CA -0.970 55.273 56.287 -0.073 0.000 0.816 82 K CB 2.501 34.959 32.500 -0.071 0.000 1.155 82 K HN 0.193 nan 8.250 nan 0.000 0.428 83 I N 1.496 122.101 120.570 0.058 0.000 2.569 83 I HA 0.253 4.423 4.170 0.000 0.000 0.296 83 I C -1.462 174.681 176.117 0.044 0.000 1.028 83 I CA -0.749 60.615 61.300 0.106 0.000 1.082 83 I CB 1.803 39.919 38.000 0.192 0.000 1.264 83 I HN 0.583 nan 8.210 nan 0.000 0.429 84 N N 7.137 125.871 118.700 0.057 0.000 2.479 84 N HA 0.511 5.251 4.740 0.000 0.000 0.261 84 N C -1.459 174.017 175.510 -0.056 0.000 0.979 84 N CA -0.502 52.537 53.050 -0.018 0.000 0.930 84 N CB 1.517 40.049 38.487 0.074 0.000 1.172 84 N HN 0.358 nan 8.380 nan 0.000 0.499 85 L N 2.529 123.621 121.223 -0.218 0.000 2.325 85 L HA 0.497 4.837 4.340 0.000 0.000 0.279 85 L C -0.949 175.651 176.870 -0.450 0.000 1.054 85 L CA -0.713 54.026 54.840 -0.168 0.000 0.804 85 L CB 0.552 42.567 42.059 -0.074 0.000 1.200 85 L HN 0.481 nan 8.230 nan 0.000 0.436 86 Y N 1.500 121.814 120.300 0.023 0.000 2.331 86 Y HA 0.365 4.915 4.550 0.000 0.000 0.326 86 Y C -0.025 175.888 175.900 0.021 0.000 1.020 86 Y CA -0.724 57.386 58.100 0.016 0.000 1.136 86 Y CB 1.555 40.018 38.460 0.005 0.000 1.157 86 Y HN 0.482 nan 8.280 nan 0.000 0.444 87 R N 2.498 123.073 120.500 0.125 0.000 2.489 87 R HA 0.666 5.006 4.340 0.000 0.000 0.287 87 R C -0.886 175.469 176.300 0.090 0.000 1.053 87 R CA 0.084 56.246 56.100 0.103 0.000 1.036 87 R CB 0.297 30.648 30.300 0.085 0.000 0.966 87 R HN 0.809 nan 8.270 nan 0.000 0.432 88 A N 6.243 129.111 122.820 0.081 0.000 2.455 88 A HA 0.552 4.872 4.320 0.000 0.000 0.300 88 A C -2.596 174.975 177.584 -0.021 0.000 1.040 88 A CA -1.632 50.401 52.037 -0.006 0.000 0.697 88 A CB 1.637 20.629 19.000 -0.013 0.000 1.265 88 A HN 0.627 nan 8.150 nan 0.000 0.407 89 P HA 0.415 nan 4.420 nan 0.000 0.278 89 P C -0.732 176.463 177.300 -0.174 0.000 1.238 89 P CA -0.198 62.822 63.100 -0.133 0.000 0.794 89 P CB 1.144 32.619 31.700 -0.376 0.000 0.955 90 V N 3.398 123.191 119.914 -0.202 0.000 2.357 90 V HA 0.222 4.342 4.120 0.000 0.000 0.284 90 V C 0.265 176.263 176.094 -0.161 0.000 1.018 90 V CA -0.612 61.491 62.300 -0.328 0.000 0.841 90 V CB 1.701 33.063 31.823 -0.768 0.000 0.991 90 V HN 0.277 nan 8.190 nan 0.000 0.437 91 V N 3.990 123.833 119.914 -0.118 0.000 2.459 91 V HA 0.397 4.517 4.120 0.000 0.000 0.295 91 V C 0.420 176.488 176.094 -0.043 0.000 1.029 91 V CA -0.247 62.025 62.300 -0.048 0.000 0.874 91 V CB 2.311 34.117 31.823 -0.028 0.000 0.985 91 V HN 0.874 nan 8.190 nan 0.000 0.438 92 T N 4.459 119.005 114.554 -0.014 0.000 2.738 92 T HA 0.390 4.740 4.350 0.000 0.000 0.298 92 T C 0.036 174.744 174.700 0.013 0.000 0.962 92 T CA 0.001 62.098 62.100 -0.005 0.000 0.972 92 T CB 0.529 69.397 68.868 0.000 0.000 0.928 92 T HN 0.720 nan 8.240 nan 0.000 0.474 93 S N 3.737 119.446 115.700 0.016 0.000 2.638 93 S HA 0.601 5.071 4.470 0.000 0.000 0.298 93 S C -0.303 174.318 174.600 0.035 0.000 1.111 93 S CA -1.040 57.181 58.200 0.036 0.000 1.027 93 S CB 1.525 64.756 63.200 0.052 0.000 1.064 93 S HN 0.533 nan 8.310 nan 0.000 0.525 94 K N 1.061 121.482 120.400 0.035 0.000 2.318 94 K HA 0.605 4.925 4.320 0.000 0.000 0.249 94 K C -1.174 175.408 176.600 -0.030 0.000 0.942 94 K CA -0.521 55.770 56.287 0.006 0.000 0.808 94 K CB 1.715 34.214 32.500 -0.001 0.000 1.189 94 K HN 0.470 nan 8.250 nan 0.000 0.428 95 I N 1.903 122.422 120.570 -0.085 0.000 2.404 95 I HA 0.385 4.555 4.170 0.000 0.000 0.293 95 I C -0.818 175.173 176.117 -0.209 0.000 0.992 95 I CA -1.111 60.048 61.300 -0.236 0.000 1.149 95 I CB 1.832 39.671 38.000 -0.269 0.000 1.315 95 I HN 0.193 nan 8.210 nan 0.000 0.446 96 V N 5.655 125.409 119.914 -0.267 0.000 2.686 96 V HA 0.503 4.623 4.120 0.000 0.000 0.306 96 V C -0.092 175.818 176.094 -0.306 0.000 1.065 96 V CA -0.327 61.847 62.300 -0.210 0.000 0.894 96 V CB 2.409 34.161 31.823 -0.118 0.000 1.004 96 V HN 0.865 nan 8.190 nan 0.000 0.424 97 S N 5.044 120.515 115.700 -0.381 0.000 2.565 97 S HA 0.367 4.837 4.470 0.000 0.000 0.276 97 S C 0.566 174.736 174.600 -0.716 0.000 1.326 97 S CA 0.012 57.816 58.200 -0.661 0.000 1.045 97 S CB 1.272 63.853 63.200 -1.031 0.000 0.918 97 S HN 1.008 nan 8.310 nan 0.000 0.505 98 K N 1.153 121.215 120.400 -0.563 0.000 2.313 98 K HA 0.345 4.665 4.320 0.000 0.000 0.197 98 K C -0.529 176.020 176.600 -0.085 0.000 1.061 98 K CA -0.280 55.862 56.287 -0.240 0.000 0.980 98 K CB -0.453 31.989 32.500 -0.097 0.000 0.888 98 K HN 0.535 nan 8.250 nan 0.000 0.502 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 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