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 1nsw_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDGPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GRPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 T N 1.513 116.051 114.554 -0.027 0.000 2.671 2 T HA 0.282 4.633 4.350 0.003 0.000 0.250 2 T C 0.913 175.595 174.700 -0.030 0.000 1.068 2 T CA 1.647 63.732 62.100 -0.024 0.000 1.177 2 T CB -0.303 68.556 68.868 -0.014 0.000 0.876 2 T HN 0.619 nan 8.240 nan 0.000 0.405 3 M N 0.344 119.923 119.600 -0.036 0.000 2.619 3 M HA 0.563 5.045 4.480 0.003 0.000 0.297 3 M C -1.346 174.937 176.300 -0.028 0.000 1.229 3 M CA -0.849 54.428 55.300 -0.037 0.000 0.860 3 M CB 2.093 34.660 32.600 -0.054 0.000 1.741 3 M HN -0.278 nan 8.290 nan 0.000 0.462 4 T N 3.023 117.571 114.554 -0.010 0.000 2.749 4 T HA 0.642 4.994 4.350 0.003 0.000 0.287 4 T C -0.330 174.378 174.700 0.012 0.000 0.970 4 T CA -0.578 61.535 62.100 0.022 0.000 0.980 4 T CB 0.512 69.405 68.868 0.041 0.000 0.924 4 T HN 0.456 nan 8.240 nan 0.000 0.456 5 L N 3.420 124.656 121.223 0.020 0.000 2.344 5 L HA 0.765 5.107 4.340 0.003 0.000 0.272 5 L C 0.815 177.728 176.870 0.070 0.000 1.035 5 L CA -0.813 54.047 54.840 0.033 0.000 0.807 5 L CB 1.726 43.808 42.059 0.039 0.000 1.237 5 L HN 0.724 nan 8.230 nan 0.000 0.442 6 T N -4.087 110.526 114.554 0.099 0.000 2.841 6 T HA 0.255 4.606 4.350 0.003 0.000 0.296 6 T C 0.193 174.966 174.700 0.122 0.000 1.166 6 T CA -0.764 61.385 62.100 0.081 0.000 1.007 6 T CB 1.753 70.653 68.868 0.053 0.000 1.253 6 T HN 0.412 nan 8.240 nan 0.000 0.511 7 D N 0.509 120.955 120.400 0.077 0.000 2.182 7 D HA -0.024 4.618 4.640 0.003 0.000 0.201 7 D C 2.193 178.554 176.300 0.102 0.000 0.986 7 D CA 1.704 55.750 54.000 0.077 0.000 0.847 7 D CB -0.490 40.334 40.800 0.040 0.000 0.942 7 D HN 0.729 nan 8.370 nan 0.000 0.467 8 A N 1.262 124.129 122.820 0.079 0.000 1.929 8 A HA -0.153 4.168 4.320 0.003 0.000 0.216 8 A C 1.716 179.346 177.584 0.076 0.000 1.176 8 A CA 1.575 53.653 52.037 0.068 0.000 0.628 8 A CB -0.338 18.689 19.000 0.044 0.000 0.816 8 A HN 0.348 nan 8.150 nan 0.000 0.444 9 N N -1.912 116.837 118.700 0.081 0.000 2.236 9 N HA 0.059 4.801 4.740 0.003 0.000 0.196 9 N C 0.973 176.511 175.510 0.047 0.000 1.114 9 N CA 0.082 53.161 53.050 0.050 0.000 0.859 9 N CB -0.665 37.831 38.487 0.016 0.000 0.982 9 N HN 0.288 nan 8.380 nan 0.000 0.493 10 F N 1.650 121.588 119.950 -0.021 0.000 2.043 10 F HA -0.202 4.326 4.527 0.001 0.000 0.297 10 F C 2.283 178.060 175.800 -0.039 0.000 1.121 10 F CA 1.968 59.943 58.000 -0.041 0.000 1.199 10 F CB -0.187 38.817 39.000 0.006 0.000 0.968 10 F HN 0.068 nan 8.300 nan 0.000 0.478 11 Q N -0.346 119.568 119.800 0.191 0.000 2.045 11 Q HA -0.302 4.040 4.340 0.003 0.000 0.206 11 Q C 2.223 178.198 176.000 -0.043 0.000 0.991 11 Q CA 2.365 58.233 55.803 0.108 0.000 0.851 11 Q CB -0.417 28.406 28.738 0.142 0.000 0.911 11 Q HN 0.619 nan 8.270 nan 0.000 0.418 12 Q N -0.048 119.728 119.800 -0.040 0.000 2.020 12 Q HA -0.052 4.290 4.340 0.003 0.000 0.198 12 Q C 2.085 178.010 176.000 -0.125 0.000 0.974 12 Q CA 1.097 56.864 55.803 -0.060 0.000 0.829 12 Q CB -0.217 28.503 28.738 -0.031 0.000 0.894 12 Q HN 0.368 nan 8.270 nan 0.000 0.433 13 A N 0.472 123.189 122.820 -0.172 0.000 2.234 13 A HA -0.105 4.217 4.320 0.003 0.000 0.216 13 A C 1.628 179.018 177.584 -0.323 0.000 1.167 13 A CA 0.900 52.805 52.037 -0.219 0.000 0.698 13 A CB -0.265 18.609 19.000 -0.210 0.000 0.779 13 A HN 0.402 nan 8.150 nan 0.000 0.475 14 I N -1.208 119.110 120.570 -0.420 0.000 3.833 14 I HA 0.131 4.303 4.170 0.003 0.000 0.328 14 I C 0.412 176.390 176.117 -0.233 0.000 1.554 14 I CA -0.085 60.930 61.300 -0.475 0.000 1.116 14 I CB 0.060 37.457 38.000 -1.005 0.000 1.182 14 I HN 0.366 nan 8.210 nan 0.000 0.459 15 Q N -0.117 119.601 119.800 -0.138 0.000 2.221 15 Q HA 0.343 4.685 4.340 0.003 0.000 0.242 15 Q C 1.413 177.397 176.000 -0.026 0.000 0.940 15 Q CA 0.625 56.399 55.803 -0.050 0.000 0.896 15 Q CB 1.566 30.285 28.738 -0.031 0.000 1.226 15 Q HN 0.420 nan 8.270 nan 0.000 0.463 16 G N 2.816 111.619 108.800 0.006 0.000 2.928 16 G HA2 -0.425 3.537 3.960 0.003 0.000 0.329 16 G HA3 -0.425 3.537 3.960 0.003 0.000 0.329 16 G C -0.006 174.898 174.900 0.006 0.000 1.006 16 G CA 0.814 45.922 45.100 0.013 0.000 0.883 16 G HN 0.964 nan 8.290 nan 0.000 0.946 17 D N 3.312 123.710 120.400 -0.003 0.000 4.684 17 D HA 0.211 4.853 4.640 0.003 0.000 0.218 17 D C 1.157 177.454 176.300 -0.006 0.000 1.032 17 D CA 1.846 55.843 54.000 -0.006 0.000 1.629 17 D CB -1.546 39.246 40.800 -0.014 0.000 1.304 17 D HN 1.677 nan 8.370 nan 0.000 0.644 18 G N 0.773 109.576 108.800 0.006 0.000 2.784 18 G HA2 -0.087 3.874 3.960 0.003 0.000 0.686 18 G HA3 -0.087 3.874 3.960 0.003 0.000 0.686 18 G C -2.960 171.954 174.900 0.023 0.000 1.156 18 G CA -1.325 43.781 45.100 0.011 0.000 0.757 18 G HN 0.040 nan 8.290 nan 0.000 0.642 19 P HA 0.429 nan 4.420 nan 0.000 0.268 19 P C -0.199 177.140 177.300 0.065 0.000 1.204 19 P CA -0.302 62.839 63.100 0.067 0.000 0.768 19 P CB 1.218 32.957 31.700 0.066 0.000 0.842 20 V N 4.539 124.510 119.914 0.095 0.000 2.531 20 V HA 0.274 4.396 4.120 0.003 0.000 0.301 20 V C -0.361 175.819 176.094 0.144 0.000 1.034 20 V CA -0.685 61.650 62.300 0.058 0.000 0.865 20 V CB 1.808 33.587 31.823 -0.074 0.000 0.995 20 V HN 0.340 nan 8.190 nan 0.000 0.424 21 L N 6.924 128.214 121.223 0.113 0.000 2.262 21 L HA 0.591 4.932 4.340 0.003 0.000 0.288 21 L C -0.326 176.594 176.870 0.084 0.000 1.035 21 L CA 0.153 55.068 54.840 0.125 0.000 0.820 21 L CB 1.374 43.491 42.059 0.097 0.000 1.204 21 L HN 0.457 nan 8.230 nan 0.000 0.424 22 V N 4.420 124.423 119.914 0.148 0.000 2.432 22 V HA 0.297 4.419 4.120 0.003 0.000 0.275 22 V C -0.358 175.754 176.094 0.030 0.000 1.043 22 V CA -0.562 61.758 62.300 0.033 0.000 0.925 22 V CB 1.442 33.291 31.823 0.043 0.000 0.985 22 V HN 0.747 nan 8.190 nan 0.000 0.466 23 D N 3.861 124.230 120.400 -0.050 0.000 2.349 23 D HA 0.401 5.043 4.640 0.003 0.000 0.232 23 D C -0.845 175.484 176.300 0.048 0.000 1.071 23 D CA -0.307 53.721 54.000 0.046 0.000 0.832 23 D CB 0.707 41.514 40.800 0.011 0.000 1.086 23 D HN 0.276 nan 8.370 nan 0.000 0.504 24 F N 5.374 125.406 119.950 0.136 0.000 2.413 24 F HA 0.357 4.885 4.527 0.002 0.000 0.359 24 F C 0.086 175.976 175.800 0.150 0.000 1.122 24 F CA -0.561 57.509 58.000 0.117 0.000 1.160 24 F CB 0.424 39.450 39.000 0.044 0.000 1.146 24 F HN 0.309 nan 8.300 nan 0.000 0.514 25 W N 2.607 123.910 121.300 0.005 0.000 2.992 25 W HA 0.912 5.574 4.660 0.003 0.000 0.342 25 W C -1.862 174.553 176.519 -0.174 0.000 1.176 25 W CA -1.945 55.343 57.345 -0.094 0.000 1.118 25 W CB 1.351 30.750 29.460 -0.102 0.000 1.457 25 W HN 0.586 nan 8.180 nan 0.000 0.573 26 A N 0.237 122.828 122.820 -0.381 0.000 2.475 26 A HA 0.664 4.986 4.320 0.003 0.000 0.301 26 A C 0.486 177.760 177.584 -0.516 0.000 1.059 26 A CA -0.113 51.447 52.037 -0.795 0.000 0.710 26 A CB 1.412 19.674 19.000 -1.229 0.000 1.288 26 A HN 1.308 nan 8.150 nan 0.000 0.408 27 A N 1.060 123.610 122.820 -0.450 0.000 1.978 27 A HA -0.072 4.250 4.320 0.003 0.000 0.220 27 A C 1.638 179.232 177.584 0.017 0.000 1.170 27 A CA 1.878 53.896 52.037 -0.033 0.000 0.636 27 A CB -0.700 18.305 19.000 0.009 0.000 0.810 27 A HN 1.350 nan 8.150 nan 0.000 0.448 28 W N -1.652 119.681 121.300 0.054 0.000 2.905 28 W HA 0.199 4.860 4.660 0.002 0.000 0.251 28 W C 0.689 177.248 176.519 0.066 0.000 1.305 28 W CA -0.184 57.192 57.345 0.051 0.000 1.465 28 W CB -1.431 28.040 29.460 0.019 0.000 1.122 28 W HN 0.290 nan 8.180 nan 0.000 0.659 29 C N 4.336 123.400 119.300 -0.392 0.000 2.657 29 C HA 0.426 4.888 4.460 0.003 0.000 0.404 29 C C 2.176 177.157 174.990 -0.015 0.000 1.369 29 C CA 0.932 59.770 59.018 -0.300 0.000 1.665 29 C CB -0.182 27.212 27.740 -0.577 0.000 2.453 29 C HN 0.492 nan 8.230 nan 0.000 0.599 30 G N 6.659 115.503 108.800 0.073 0.000 2.414 30 G HA2 -0.054 3.908 3.960 0.003 0.000 0.215 30 G HA3 -0.054 3.908 3.960 0.003 0.000 0.215 30 G C -0.652 174.270 174.900 0.037 0.000 1.188 30 G CA 0.798 45.935 45.100 0.063 0.000 0.783 30 G HN 0.635 nan 8.290 nan 0.000 0.537 31 P HA -0.006 nan 4.420 nan 0.000 0.220 31 P C 1.715 179.067 177.300 0.087 0.000 1.148 31 P CA 0.769 63.897 63.100 0.046 0.000 0.803 31 P CB -0.085 31.621 31.700 0.008 0.000 0.782 32 C N -1.072 118.257 119.300 0.048 0.000 2.422 32 C HA -0.068 4.394 4.460 0.003 0.000 0.279 32 C C 2.580 177.571 174.990 0.002 0.000 1.305 32 C CA 0.639 59.681 59.018 0.040 0.000 1.757 32 C CB -1.526 26.261 27.740 0.079 0.000 1.962 32 C HN 0.280 nan 8.230 nan 0.000 0.499 33 R N 0.217 120.727 120.500 0.017 0.000 2.092 33 R HA -0.037 4.305 4.340 0.003 0.000 0.231 33 R C 2.224 178.529 176.300 0.008 0.000 1.119 33 R CA 1.142 57.242 56.100 0.001 0.000 0.970 33 R CB -0.210 30.104 30.300 0.023 0.000 0.864 33 R HN 0.452 nan 8.270 nan 0.000 0.440 34 M N -0.346 119.282 119.600 0.047 0.000 2.254 34 M HA -0.044 4.437 4.480 0.003 0.000 0.265 34 M C 1.925 178.256 176.300 0.050 0.000 1.066 34 M CA 1.324 56.668 55.300 0.073 0.000 1.123 34 M CB -0.414 32.280 32.600 0.156 0.000 1.388 34 M HN 0.116 nan 8.290 nan 0.000 0.425 35 M N -0.103 119.522 119.600 0.042 0.000 2.419 35 M HA 0.078 4.560 4.480 0.003 0.000 0.264 35 M C 2.360 178.625 176.300 -0.059 0.000 1.082 35 M CA 0.853 56.148 55.300 -0.009 0.000 1.119 35 M CB -1.395 31.206 32.600 0.000 0.000 1.398 35 M HN 0.265 nan 8.290 nan 0.000 0.453 36 A N 1.971 124.740 122.820 -0.085 0.000 1.884 36 A HA -0.155 4.167 4.320 0.003 0.000 0.219 36 A C -0.214 177.315 177.584 -0.091 0.000 1.197 36 A CA 1.987 53.942 52.037 -0.136 0.000 0.637 36 A CB -2.186 16.712 19.000 -0.169 0.000 0.827 36 A HN 0.358 nan 8.150 nan 0.000 0.450 37 P HA -0.052 nan 4.420 nan 0.000 0.219 37 P C 1.572 178.863 177.300 -0.014 0.000 1.150 37 P CA 1.329 64.409 63.100 -0.034 0.000 0.814 37 P CB -0.223 31.463 31.700 -0.022 0.000 0.787 38 V N 0.436 120.339 119.914 -0.018 0.000 2.343 38 V HA -0.209 3.913 4.120 0.003 0.000 0.247 38 V C 2.780 178.892 176.094 0.030 0.000 1.051 38 V CA 1.596 63.894 62.300 -0.003 0.000 1.036 38 V CB -1.178 30.618 31.823 -0.046 0.000 0.654 38 V HN 0.016 nan 8.190 nan 0.000 0.451 39 L N -0.608 120.607 121.223 -0.012 0.000 2.109 39 L HA -0.117 4.225 4.340 0.003 0.000 0.207 39 L C 2.547 179.465 176.870 0.079 0.000 1.086 39 L CA 1.355 56.205 54.840 0.016 0.000 0.760 39 L CB -0.595 41.426 42.059 -0.063 0.000 0.910 39 L HN 0.345 nan 8.230 nan 0.000 0.437 40 E N 0.149 120.358 120.200 0.015 0.000 2.058 40 E HA -0.300 4.052 4.350 0.003 0.000 0.194 40 E C 2.074 178.701 176.600 0.045 0.000 0.997 40 E CA 1.510 57.917 56.400 0.012 0.000 0.801 40 E CB -0.055 29.630 29.700 -0.025 0.000 0.746 40 E HN 0.439 nan 8.360 nan 0.000 0.450 41 E N 0.029 120.262 120.200 0.056 0.000 2.110 41 E HA -0.204 4.148 4.350 0.003 0.000 0.193 41 E C 1.851 178.516 176.600 0.108 0.000 0.988 41 E CA 0.715 57.148 56.400 0.055 0.000 0.804 41 E CB -0.097 29.633 29.700 0.050 0.000 0.745 41 E HN 0.186 nan 8.360 nan 0.000 0.458 42 F N 0.953 120.925 119.950 0.036 0.000 2.134 42 F HA -0.129 4.400 4.527 0.003 0.000 0.299 42 F C 2.084 177.982 175.800 0.163 0.000 1.097 42 F CA 1.554 59.640 58.000 0.143 0.000 1.264 42 F CB -0.408 38.644 39.000 0.087 0.000 1.001 42 F HN 0.069 nan 8.300 nan 0.000 0.479 43 A N 0.031 122.993 122.820 0.237 0.000 1.883 43 A HA -0.213 4.108 4.320 0.003 0.000 0.217 43 A C 2.201 179.767 177.584 -0.029 0.000 1.186 43 A CA 1.926 54.023 52.037 0.099 0.000 0.624 43 A CB -0.921 18.133 19.000 0.090 0.000 0.822 43 A HN 0.532 nan 8.150 nan 0.000 0.444 44 E N -0.555 119.621 120.200 -0.040 0.000 2.077 44 E HA -0.129 4.223 4.350 0.003 0.000 0.193 44 E C 2.279 178.773 176.600 -0.177 0.000 0.989 44 E CA 0.995 57.344 56.400 -0.086 0.000 0.800 44 E CB -0.241 29.420 29.700 -0.065 0.000 0.746 44 E HN 0.602 nan 8.360 nan 0.000 0.452 45 A N 0.755 123.406 122.820 -0.281 0.000 2.066 45 A HA -0.116 4.206 4.320 0.003 0.000 0.218 45 A C 1.008 178.084 177.584 -0.846 0.000 1.157 45 A CA 0.960 52.660 52.037 -0.563 0.000 0.670 45 A CB -0.156 18.428 19.000 -0.692 0.000 0.804 45 A HN 0.282 nan 8.150 nan 0.000 0.453 46 H N -1.913 116.958 119.070 -0.331 0.000 2.651 46 H HA 0.420 4.978 4.556 0.003 0.000 0.241 46 H C 1.201 176.398 175.328 -0.217 0.000 1.225 46 H CA 0.283 56.137 56.048 -0.323 0.000 0.942 46 H CB -0.100 29.331 29.762 -0.553 0.000 1.996 46 H HN 0.429 nan 8.280 nan 0.000 0.600 47 A N 1.065 123.826 122.820 -0.098 0.000 2.259 47 A HA -0.160 4.161 4.320 0.003 0.000 0.212 47 A C 1.335 178.897 177.584 -0.037 0.000 1.178 47 A CA 1.615 53.618 52.037 -0.056 0.000 0.734 47 A CB -0.467 18.497 19.000 -0.061 0.000 0.774 47 A HN 0.545 nan 8.150 nan 0.000 0.481 48 D N -3.405 116.973 120.400 -0.036 0.000 2.469 48 D HA 0.217 4.859 4.640 0.003 0.000 0.213 48 D C 1.166 177.460 176.300 -0.010 0.000 1.135 48 D CA -0.008 53.978 54.000 -0.023 0.000 0.834 48 D CB 0.366 41.148 40.800 -0.029 0.000 1.009 48 D HN 0.087 nan 8.370 nan 0.000 0.507 49 K N -0.154 120.243 120.400 -0.004 0.000 2.387 49 K HA 0.394 4.716 4.320 0.003 0.000 0.197 49 K C -0.368 176.241 176.600 0.015 0.000 1.127 49 K CA 0.105 56.395 56.287 0.005 0.000 0.950 49 K CB 1.652 34.154 32.500 0.005 0.000 1.017 49 K HN 0.128 nan 8.250 nan 0.000 0.519 50 V N -0.411 119.513 119.914 0.018 0.000 3.204 50 V HA 0.441 4.562 4.120 0.003 0.000 0.298 50 V C -1.732 174.390 176.094 0.048 0.000 1.328 50 V CA -0.656 61.673 62.300 0.049 0.000 1.035 50 V CB 2.303 34.187 31.823 0.102 0.000 1.095 50 V HN 0.096 nan 8.190 nan 0.000 0.442 51 T N 3.514 118.097 114.554 0.049 0.000 2.797 51 T HA 0.607 4.959 4.350 0.003 0.000 0.279 51 T C -0.611 174.120 174.700 0.052 0.000 0.991 51 T CA -0.262 61.856 62.100 0.030 0.000 0.979 51 T CB 1.425 70.288 68.868 -0.009 0.000 0.943 51 T HN 0.599 nan 8.240 nan 0.000 0.444 52 V N 2.895 122.845 119.914 0.059 0.000 2.465 52 V HA 0.721 4.843 4.120 0.003 0.000 0.279 52 V C 0.288 176.378 176.094 -0.008 0.000 1.045 52 V CA -0.597 61.736 62.300 0.056 0.000 0.938 52 V CB 1.093 32.968 31.823 0.088 0.000 0.986 52 V HN 1.076 nan 8.190 nan 0.000 0.467 53 A N 5.440 128.240 122.820 -0.034 0.000 2.365 53 A HA 0.797 5.119 4.320 0.003 0.000 0.318 53 A C -0.532 177.013 177.584 -0.065 0.000 1.091 53 A CA -0.871 51.125 52.037 -0.068 0.000 0.763 53 A CB 1.273 20.199 19.000 -0.124 0.000 1.248 53 A HN 0.777 nan 8.150 nan 0.000 0.442 54 K N 1.820 122.200 120.400 -0.035 0.000 2.244 54 K HA 0.531 4.853 4.320 0.003 0.000 0.260 54 K C -1.502 175.169 176.600 0.119 0.000 0.951 54 K CA -0.613 55.699 56.287 0.042 0.000 0.826 54 K CB 2.044 34.544 32.500 -0.001 0.000 1.108 54 K HN 0.449 nan 8.250 nan 0.000 0.433 55 L N 3.992 125.278 121.223 0.104 0.000 2.377 55 L HA 0.317 4.658 4.340 0.003 0.000 0.270 55 L C -1.128 175.675 176.870 -0.111 0.000 0.991 55 L CA -0.476 54.328 54.840 -0.061 0.000 0.851 55 L CB 1.120 42.927 42.059 -0.419 0.000 1.218 55 L HN 0.642 nan 8.230 nan 0.000 0.420 56 N N 3.761 122.320 118.700 -0.235 0.000 2.401 56 N HA 0.056 4.797 4.740 0.003 0.000 0.255 56 N C 1.186 176.443 175.510 -0.422 0.000 1.110 56 N CA -0.081 52.482 53.050 -0.812 0.000 0.949 56 N CB 1.254 39.319 38.487 -0.703 0.000 1.110 56 N HN 0.539 nan 8.380 nan 0.000 0.490 57 V N 0.672 120.368 119.914 -0.363 0.000 2.759 57 V HA -0.100 4.022 4.120 0.003 0.000 0.256 57 V C 1.086 177.117 176.094 -0.104 0.000 1.080 57 V CA 1.378 63.609 62.300 -0.116 0.000 1.101 57 V CB -0.379 31.443 31.823 -0.001 0.000 0.698 57 V HN 0.387 nan 8.190 nan 0.000 0.477 58 D N 1.344 121.625 120.400 -0.198 0.000 2.178 58 D HA -0.130 4.512 4.640 0.003 0.000 0.201 58 D C 2.006 178.265 176.300 -0.069 0.000 0.980 58 D CA 1.962 55.903 54.000 -0.098 0.000 0.842 58 D CB -0.067 40.645 40.800 -0.147 0.000 0.948 58 D HN 0.749 nan 8.370 nan 0.000 0.472 59 E N -0.753 119.387 120.200 -0.100 0.000 2.562 59 E HA 0.153 4.504 4.350 0.003 0.000 0.214 59 E C -0.107 176.475 176.600 -0.031 0.000 0.979 59 E CA -0.124 56.244 56.400 -0.054 0.000 1.002 59 E CB 0.618 30.284 29.700 -0.056 0.000 1.048 59 E HN 0.064 nan 8.360 nan 0.000 0.488 60 N N 1.957 120.637 118.700 -0.034 0.000 2.791 60 N HA 0.102 4.843 4.740 0.003 0.000 0.265 60 N C -2.167 173.354 175.510 0.018 0.000 1.580 60 N CA -0.937 52.110 53.050 -0.005 0.000 0.809 60 N CB 1.448 39.929 38.487 -0.010 0.000 1.178 60 N HN 0.072 nan 8.380 nan 0.000 0.499 61 P HA -0.059 nan 4.420 nan 0.000 0.222 61 P C 0.778 178.094 177.300 0.027 0.000 1.153 61 P CA 1.008 64.124 63.100 0.027 0.000 0.798 61 P CB 0.786 32.497 31.700 0.017 0.000 0.796 62 E N 0.019 120.230 120.200 0.018 0.000 2.028 62 E HA -0.098 4.254 4.350 0.003 0.000 0.191 62 E C 2.076 178.682 176.600 0.010 0.000 0.988 62 E CA 1.629 58.034 56.400 0.008 0.000 0.799 62 E CB -0.864 28.839 29.700 0.005 0.000 0.755 62 E HN 0.221 nan 8.360 nan 0.000 0.447 63 T N 0.783 115.342 114.554 0.009 0.000 2.746 63 T HA -0.130 4.222 4.350 0.003 0.000 0.267 63 T C 2.067 176.903 174.700 0.226 0.000 1.039 63 T CA 1.700 63.809 62.100 0.015 0.000 1.142 63 T CB -0.440 68.303 68.868 -0.209 0.000 0.866 63 T HN 0.173 nan 8.240 nan 0.000 0.444 64 T N 1.460 116.134 114.554 0.199 0.000 2.708 64 T HA -0.113 4.239 4.350 0.003 0.000 0.266 64 T C 2.320 177.069 174.700 0.082 0.000 1.037 64 T CA 1.546 63.762 62.100 0.194 0.000 1.146 64 T CB -0.506 68.459 68.868 0.162 0.000 0.865 64 T HN 0.372 nan 8.240 nan 0.000 0.435 65 S N 0.514 116.243 115.700 0.049 0.000 2.383 65 S HA -0.148 4.324 4.470 0.003 0.000 0.227 65 S C 2.210 176.795 174.600 -0.025 0.000 1.026 65 S CA 1.498 59.702 58.200 0.007 0.000 0.981 65 S CB -0.343 62.857 63.200 -0.001 0.000 0.818 65 S HN 0.447 nan 8.310 nan 0.000 0.472 66 Q N 0.171 119.946 119.800 -0.041 0.000 2.135 66 Q HA -0.036 4.306 4.340 0.003 0.000 0.204 66 Q C 1.017 176.827 176.000 -0.317 0.000 0.981 66 Q CA 1.913 57.608 55.803 -0.181 0.000 0.856 66 Q CB -0.458 28.135 28.738 -0.240 0.000 0.902 66 Q HN 0.665 nan 8.270 nan 0.000 0.425 67 F N -0.404 119.497 119.950 -0.082 0.000 2.692 67 F HA 0.318 4.849 4.527 0.006 0.000 0.303 67 F C 1.345 177.059 175.800 -0.144 0.000 1.114 67 F CA 0.375 58.309 58.000 -0.110 0.000 1.361 67 F CB 0.188 39.088 39.000 -0.167 0.000 1.063 67 F HN 0.212 nan 8.300 nan 0.000 0.550 68 G N 1.589 110.381 108.800 -0.014 0.000 2.356 68 G HA2 -0.294 3.667 3.960 0.003 0.000 0.296 68 G HA3 -0.294 3.667 3.960 0.003 0.000 0.296 68 G C 0.269 175.140 174.900 -0.047 0.000 1.022 68 G CA -0.339 44.742 45.100 -0.031 0.000 0.961 68 G HN 0.156 nan 8.290 nan 0.000 0.510 69 I N -0.364 120.154 120.570 -0.086 0.000 2.683 69 I HA 0.106 4.278 4.170 0.003 0.000 0.286 69 I C 1.625 177.713 176.117 -0.049 0.000 1.175 69 I CA 0.570 61.789 61.300 -0.134 0.000 1.429 69 I CB 0.792 38.654 38.000 -0.230 0.000 1.371 69 I HN 0.261 nan 8.210 nan 0.000 0.569 70 M N 3.558 123.137 119.600 -0.034 0.000 2.638 70 M HA 0.041 4.523 4.480 0.003 0.000 0.256 70 M C 0.286 176.606 176.300 0.033 0.000 1.282 70 M CA 0.400 55.702 55.300 0.002 0.000 1.155 70 M CB 0.414 33.013 32.600 -0.002 0.000 1.345 70 M HN 0.713 nan 8.290 nan 0.000 0.523 71 S N 0.103 115.823 115.700 0.032 0.000 2.569 71 S HA 0.724 5.196 4.470 0.003 0.000 0.280 71 S C -0.815 173.829 174.600 0.074 0.000 1.111 71 S CA -1.008 57.234 58.200 0.071 0.000 0.887 71 S CB 2.237 65.474 63.200 0.062 0.000 1.095 71 S HN 0.046 nan 8.310 nan 0.000 0.476 72 I N 2.692 123.322 120.570 0.101 0.000 2.406 72 I HA 0.526 4.697 4.170 0.003 0.000 0.290 72 I C -2.265 173.877 176.117 0.041 0.000 0.999 72 I CA -2.333 58.998 61.300 0.052 0.000 1.124 72 I CB 1.169 39.136 38.000 -0.055 0.000 1.289 72 I HN 0.570 nan 8.210 nan 0.000 0.441 73 P HA 0.448 nan 4.420 nan 0.000 0.281 73 P C -0.660 176.709 177.300 0.115 0.000 1.264 73 P CA -0.213 62.951 63.100 0.107 0.000 0.824 73 P CB 1.708 33.477 31.700 0.115 0.000 1.092 74 T N 0.998 115.649 114.554 0.163 0.000 2.912 74 T HA 0.521 4.873 4.350 0.003 0.000 0.299 74 T C -0.472 174.357 174.700 0.215 0.000 1.052 74 T CA -0.423 61.751 62.100 0.123 0.000 0.996 74 T CB 0.842 69.717 68.868 0.012 0.000 1.070 74 T HN 0.204 nan 8.240 nan 0.000 0.465 75 L N 3.489 124.791 121.223 0.132 0.000 2.322 75 L HA 0.680 5.022 4.340 0.003 0.000 0.281 75 L C -0.782 176.160 176.870 0.120 0.000 1.014 75 L CA -0.824 54.097 54.840 0.135 0.000 0.815 75 L CB 1.470 43.544 42.059 0.025 0.000 1.247 75 L HN 0.484 nan 8.230 nan 0.000 0.421 76 I N 4.047 124.734 120.570 0.195 0.000 2.499 76 I HA 0.285 4.457 4.170 0.003 0.000 0.288 76 I C -0.977 175.218 176.117 0.129 0.000 1.048 76 I CA -0.704 60.654 61.300 0.096 0.000 1.062 76 I CB 2.492 40.530 38.000 0.064 0.000 1.238 76 I HN 0.332 nan 8.210 nan 0.000 0.426 77 L N 6.843 128.070 121.223 0.007 0.000 2.292 77 L HA 0.548 4.889 4.340 0.003 0.000 0.284 77 L C -1.322 175.534 176.870 -0.023 0.000 1.065 77 L CA 0.340 55.224 54.840 0.073 0.000 0.806 77 L CB 0.625 42.705 42.059 0.035 0.000 1.175 77 L HN 0.236 nan 8.230 nan 0.000 0.431 78 F N 4.504 124.475 119.950 0.035 0.000 2.458 78 F HA 0.593 5.121 4.527 0.001 0.000 0.336 78 F C 0.162 175.979 175.800 0.029 0.000 1.114 78 F CA -0.542 57.484 58.000 0.043 0.000 0.987 78 F CB 1.555 40.571 39.000 0.027 0.000 1.130 78 F HN 0.327 nan 8.300 nan 0.000 0.458 79 K N 0.646 121.153 120.400 0.177 0.000 2.422 79 K HA 0.525 4.847 4.320 0.003 0.000 0.251 79 K C 0.370 177.038 176.600 0.113 0.000 0.933 79 K CA -0.548 55.808 56.287 0.115 0.000 0.798 79 K CB 2.069 34.610 32.500 0.067 0.000 1.238 79 K HN 0.781 nan 8.250 nan 0.000 0.428 80 G N 1.256 110.109 108.800 0.087 0.000 2.233 80 G HA2 -0.290 3.671 3.960 0.003 0.000 0.270 80 G HA3 -0.290 3.671 3.960 0.003 0.000 0.270 80 G C 0.728 175.689 174.900 0.103 0.000 1.011 80 G CA 1.000 46.146 45.100 0.076 0.000 0.762 80 G HN 1.189 nan 8.290 nan 0.000 0.511 81 G N -1.947 106.937 108.800 0.140 0.000 2.159 81 G HA2 -0.236 3.726 3.960 0.003 0.000 0.256 81 G HA3 -0.236 3.726 3.960 0.003 0.000 0.256 81 G C 0.260 175.356 174.900 0.327 0.000 0.977 81 G CA 1.008 46.214 45.100 0.176 0.000 0.652 81 G HN 1.163 nan 8.290 nan 0.000 0.531 82 R N 0.453 121.140 120.500 0.311 0.000 2.686 82 R HA 0.508 4.850 4.340 0.003 0.000 0.286 82 R C -2.769 173.568 176.300 0.061 0.000 0.969 82 R CA -2.143 54.115 56.100 0.264 0.000 0.898 82 R CB 2.414 32.795 30.300 0.136 0.000 1.183 82 R HN 0.061 nan 8.270 nan 0.000 0.456 83 P HA -0.025 nan 4.420 nan 0.000 0.270 83 P C 0.540 177.693 177.300 -0.245 0.000 1.242 83 P CA 0.089 62.791 63.100 -0.663 0.000 0.768 83 P CB 1.023 32.399 31.700 -0.540 0.000 0.820 84 V N 0.849 120.644 119.914 -0.198 0.000 3.635 84 V HA 0.377 4.499 4.120 0.003 0.000 0.266 84 V C 0.597 176.648 176.094 -0.071 0.000 1.316 84 V CA 0.578 62.828 62.300 -0.084 0.000 1.060 84 V CB -0.503 31.301 31.823 -0.033 0.000 0.820 84 V HN 0.367 nan 8.190 nan 0.000 0.447 85 K N 1.469 121.812 120.400 -0.095 0.000 2.523 85 K HA 0.547 4.869 4.320 0.003 0.000 0.257 85 K C -1.403 175.156 176.600 -0.067 0.000 0.932 85 K CA -0.510 55.741 56.287 -0.060 0.000 0.812 85 K CB 2.146 34.625 32.500 -0.034 0.000 1.326 85 K HN 0.533 nan 8.250 nan 0.000 0.433 86 Q N 3.556 123.328 119.800 -0.047 0.000 2.356 86 Q HA 0.637 4.979 4.340 0.003 0.000 0.270 86 Q C -1.391 174.596 176.000 -0.023 0.000 1.058 86 Q CA -1.142 54.639 55.803 -0.037 0.000 0.802 86 Q CB 1.964 30.678 28.738 -0.039 0.000 1.303 86 Q HN 0.273 nan 8.270 nan 0.000 0.444 87 L N 1.938 123.153 121.223 -0.014 0.000 2.409 87 L HA 0.475 4.817 4.340 0.003 0.000 0.262 87 L C -0.712 176.159 176.870 0.003 0.000 0.992 87 L CA -0.894 53.938 54.840 -0.013 0.000 0.817 87 L CB 1.650 43.690 42.059 -0.032 0.000 1.350 87 L HN 0.695 nan 8.230 nan 0.000 0.411 88 I N -0.069 120.507 120.570 0.011 0.000 2.872 88 I HA 0.281 4.453 4.170 0.003 0.000 0.291 88 I C 1.553 177.693 176.117 0.038 0.000 1.216 88 I CA 0.334 61.655 61.300 0.036 0.000 1.424 88 I CB -0.208 37.827 38.000 0.059 0.000 1.351 88 I HN 0.727 nan 8.210 nan 0.000 0.592 89 G N 3.230 112.072 108.800 0.069 0.000 2.464 89 G HA2 -0.186 3.776 3.960 0.003 0.000 0.217 89 G HA3 -0.186 3.776 3.960 0.003 0.000 0.217 89 G C 0.384 175.330 174.900 0.078 0.000 1.138 89 G CA 0.172 45.313 45.100 0.068 0.000 0.793 89 G HN 0.631 nan 8.290 nan 0.000 0.539 90 Y N 2.142 122.437 120.300 -0.008 0.000 2.504 90 Y HA 0.481 5.033 4.550 0.003 0.000 0.351 90 Y C -0.401 175.486 175.900 -0.021 0.000 0.988 90 Y CA -0.822 57.271 58.100 -0.012 0.000 1.239 90 Y CB 0.357 38.818 38.460 0.001 0.000 1.128 90 Y HN 0.001 nan 8.280 nan 0.000 0.525 91 Q N 8.022 127.545 119.800 -0.462 0.000 2.263 91 Q HA 0.316 4.658 4.340 0.003 0.000 0.262 91 Q C -2.771 172.990 176.000 -0.399 0.000 0.984 91 Q CA -1.941 53.628 55.803 -0.389 0.000 0.813 91 Q CB 2.374 30.980 28.738 -0.219 0.000 1.299 91 Q HN 0.545 nan 8.270 nan 0.000 0.428 92 P HA 0.056 nan 4.420 nan 0.000 0.272 92 P C 0.756 177.974 177.300 -0.138 0.000 1.230 92 P CA -0.176 62.783 63.100 -0.235 0.000 0.788 92 P CB 1.086 32.685 31.700 -0.167 0.000 0.949 93 K N 1.565 121.922 120.400 -0.072 0.000 2.044 93 K HA -0.281 4.040 4.320 0.003 0.000 0.210 93 K C 1.782 178.388 176.600 0.010 0.000 1.049 93 K CA 2.008 58.293 56.287 -0.003 0.000 0.927 93 K CB -0.184 32.344 32.500 0.047 0.000 0.713 93 K HN 0.487 nan 8.250 nan 0.000 0.443 94 E N 0.332 120.529 120.200 -0.005 0.000 2.038 94 E HA -0.272 4.080 4.350 0.003 0.000 0.195 94 E C 2.069 178.663 176.600 -0.011 0.000 1.000 94 E CA 1.747 58.149 56.400 0.003 0.000 0.803 94 E CB 0.017 29.715 29.700 -0.004 0.000 0.750 94 E HN 0.438 nan 8.360 nan 0.000 0.448 95 Q N -0.033 119.742 119.800 -0.042 0.000 2.079 95 Q HA -0.155 4.187 4.340 0.003 0.000 0.200 95 Q C 2.384 178.346 176.000 -0.063 0.000 0.974 95 Q CA 1.141 56.914 55.803 -0.051 0.000 0.840 95 Q CB -0.153 28.542 28.738 -0.072 0.000 0.898 95 Q HN 0.288 nan 8.270 nan 0.000 0.430 96 L N 1.389 122.556 121.223 -0.094 0.000 2.017 96 L HA -0.192 4.150 4.340 0.003 0.000 0.208 96 L C 1.877 178.702 176.870 -0.075 0.000 1.073 96 L CA 1.877 56.630 54.840 -0.144 0.000 0.745 96 L CB -0.278 41.631 42.059 -0.250 0.000 0.894 96 L HN 0.140 nan 8.230 nan 0.000 0.432 97 E N -0.525 119.688 120.200 0.022 0.000 2.106 97 E HA -0.171 4.180 4.350 0.003 0.000 0.192 97 E C 2.168 178.788 176.600 0.033 0.000 0.984 97 E CA 0.962 57.416 56.400 0.090 0.000 0.806 97 E CB -0.289 29.492 29.700 0.134 0.000 0.750 97 E HN 0.657 nan 8.360 nan 0.000 0.458 98 A N 1.527 124.355 122.820 0.013 0.000 1.883 98 A HA -0.267 4.054 4.320 0.003 0.000 0.217 98 A C 2.053 179.635 177.584 -0.003 0.000 1.186 98 A CA 1.520 53.559 52.037 0.005 0.000 0.624 98 A CB -0.492 18.507 19.000 -0.001 0.000 0.822 98 A HN 0.187 nan 8.150 nan 0.000 0.444 99 Q N -0.849 118.942 119.800 -0.016 0.000 2.297 99 Q HA 0.093 4.435 4.340 0.003 0.000 0.204 99 Q C 1.137 177.129 176.000 -0.014 0.000 0.962 99 Q CA 0.735 56.527 55.803 -0.020 0.000 0.879 99 Q CB -0.109 28.609 28.738 -0.035 0.000 0.947 99 Q HN 0.635 nan 8.270 nan 0.000 0.462 100 L N -0.102 121.117 121.223 -0.007 0.000 2.741 100 L HA 0.248 4.590 4.340 0.003 0.000 0.237 100 L C 1.833 178.713 176.870 0.017 0.000 1.178 100 L CA -0.314 54.534 54.840 0.014 0.000 0.973 100 L CB -0.137 41.951 42.059 0.048 0.000 1.255 100 L HN 0.122 nan 8.230 nan 0.000 0.498 101 A N 0.746 123.571 122.820 0.008 0.000 1.915 101 A HA -0.305 4.017 4.320 0.003 0.000 0.220 101 A C 1.818 179.405 177.584 0.005 0.000 1.198 101 A CA 2.442 54.483 52.037 0.006 0.000 0.647 101 A CB -0.370 18.634 19.000 0.007 0.000 0.825 101 A HN 0.411 nan 8.150 nan 0.000 0.456 102 D N -0.291 120.113 120.400 0.007 0.000 2.108 102 D HA -0.175 4.467 4.640 0.003 0.000 0.190 102 D C 2.169 178.475 176.300 0.010 0.000 0.995 102 D CA 2.390 56.395 54.000 0.009 0.000 0.834 102 D CB -1.109 39.697 40.800 0.009 0.000 0.967 102 D HN 0.595 nan 8.370 nan 0.000 0.446 103 V N -0.782 119.141 119.914 0.014 0.000 2.759 103 V HA -0.109 4.013 4.120 0.003 0.000 0.256 103 V C 2.149 178.245 176.094 0.003 0.000 1.080 103 V CA 1.160 63.470 62.300 0.017 0.000 1.101 103 V CB -0.889 30.955 31.823 0.034 0.000 0.698 103 V HN 0.160 nan 8.190 nan 0.000 0.477 104 L N 0.094 121.308 121.223 -0.015 0.000 2.492 104 L HA 0.149 4.490 4.340 0.003 0.000 0.223 104 L C 1.708 178.584 176.870 0.009 0.000 1.132 104 L CA 0.545 55.368 54.840 -0.030 0.000 0.850 104 L CB -0.355 41.641 42.059 -0.107 0.000 0.966 104 L HN 0.558 nan 8.230 nan 0.000 0.454 105 Q N 0.000 119.804 119.800 0.007 0.000 2.315 105 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 105 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 105 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481