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 2puk_1_C DATA FIRST_RESID 8 DATA SEQUENCE EVQDVNDSSW KEFVLESEVP VMVDFWAPWC GPSKLIAPVI DELAKEYSGK DATA SEQUENCE IAVYKLNTDE APGIATQYNI RSIPTVLFFK NGERKESIIG AVPKSTLTDS DATA SEQUENCE IEKYLS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.556 176.600 -0.073 0.000 1.382 8 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 8 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 9 V N 2.530 122.401 119.914 -0.073 0.000 3.497 9 V HA -0.235 3.869 4.120 -0.028 0.000 0.484 9 V C 0.214 176.293 176.094 -0.024 0.000 0.682 9 V CA 1.107 63.355 62.300 -0.086 0.000 2.014 9 V CB -0.961 30.792 31.823 -0.118 0.000 2.451 9 V HN 0.397 nan 8.190 nan 0.000 0.502 10 Q N 3.060 122.887 119.800 0.045 0.000 2.421 10 Q HA 0.275 4.598 4.340 -0.028 0.000 0.255 10 Q C 0.017 176.163 176.000 0.242 0.000 1.013 10 Q CA -0.320 55.590 55.803 0.179 0.000 0.895 10 Q CB 0.745 29.671 28.738 0.313 0.000 1.271 10 Q HN 0.764 nan 8.270 nan 0.000 0.460 11 D N 1.164 121.677 120.400 0.189 0.000 2.253 11 D HA 0.375 4.998 4.640 -0.028 0.000 0.249 11 D C -1.156 175.194 176.300 0.084 0.000 1.049 11 D CA -0.289 53.796 54.000 0.142 0.000 0.929 11 D CB 1.765 42.632 40.800 0.111 0.000 1.176 11 D HN 0.243 nan 8.370 nan 0.000 0.437 12 V N 1.400 121.324 119.914 0.018 0.000 2.709 12 V HA 0.423 4.527 4.120 -0.028 0.000 0.308 12 V C -0.926 175.125 176.094 -0.071 0.000 1.062 12 V CA -0.564 61.649 62.300 -0.145 0.000 0.901 12 V CB 1.801 33.499 31.823 -0.209 0.000 1.003 12 V HN 0.773 nan 8.190 nan 0.000 0.425 13 N N 3.122 121.740 118.700 -0.136 0.000 2.879 13 N HA 0.461 5.185 4.740 -0.028 0.000 0.329 13 N C 0.448 175.932 175.510 -0.044 0.000 1.337 13 N CA -0.525 52.478 53.050 -0.078 0.000 0.844 13 N CB 0.545 38.976 38.487 -0.093 0.000 1.236 13 N HN 0.415 nan 8.380 nan 0.000 0.601 14 D N -0.654 119.716 120.400 -0.051 0.000 2.144 14 D HA -0.069 4.554 4.640 -0.028 0.000 0.200 14 D C 1.131 177.423 176.300 -0.012 0.000 0.978 14 D CA 1.300 55.276 54.000 -0.040 0.000 0.833 14 D CB -0.142 40.628 40.800 -0.050 0.000 0.961 14 D HN 0.484 nan 8.370 nan 0.000 0.470 15 S N -0.101 115.571 115.700 -0.045 0.000 2.470 15 S HA -0.050 4.403 4.470 -0.028 0.000 0.225 15 S C 1.859 176.407 174.600 -0.086 0.000 1.006 15 S CA 0.515 58.687 58.200 -0.047 0.000 0.934 15 S CB 0.264 63.432 63.200 -0.053 0.000 0.778 15 S HN 0.259 nan 8.310 nan 0.000 0.517 16 S N -0.152 115.434 115.700 -0.190 0.000 2.540 16 S HA 0.120 4.574 4.470 -0.028 0.000 0.218 16 S C 1.198 175.593 174.600 -0.343 0.000 0.977 16 S CA -0.682 57.262 58.200 -0.427 0.000 0.918 16 S CB -0.385 62.228 63.200 -0.977 0.000 0.806 16 S HN 0.700 nan 8.310 nan 0.000 0.496 17 W N 3.098 124.223 121.300 -0.291 0.000 2.352 17 W HA -0.135 4.490 4.660 -0.058 0.000 0.322 17 W C 1.559 177.989 176.519 -0.149 0.000 1.208 17 W CA 1.496 58.710 57.345 -0.219 0.000 1.286 17 W CB -0.434 28.952 29.460 -0.123 0.000 1.167 17 W HN 0.319 nan 8.180 nan 0.000 0.469 18 K N 0.009 120.441 120.400 0.053 0.000 2.052 18 K HA -0.317 3.987 4.320 -0.028 0.000 0.215 18 K C 2.054 178.589 176.600 -0.108 0.000 1.053 18 K CA 2.392 58.663 56.287 -0.026 0.000 0.934 18 K CB -0.640 31.887 32.500 0.045 0.000 0.717 18 K HN 0.299 nan 8.250 nan 0.000 0.450 19 E N -0.062 120.118 120.200 -0.033 0.000 2.008 19 E HA -0.137 4.196 4.350 -0.028 0.000 0.191 19 E C 2.001 178.622 176.600 0.036 0.000 0.986 19 E CA 0.915 57.342 56.400 0.044 0.000 0.807 19 E CB -0.020 29.782 29.700 0.170 0.000 0.766 19 E HN 0.137 nan 8.360 nan 0.000 0.450 20 F N 0.360 120.098 119.950 -0.353 0.000 2.171 20 F HA -0.147 4.361 4.527 -0.032 0.000 0.300 20 F C 2.153 177.624 175.800 -0.548 0.000 1.090 20 F CA 0.738 58.424 58.000 -0.522 0.000 1.293 20 F CB -0.516 37.927 39.000 -0.929 0.000 1.013 20 F HN -0.008 nan 8.300 nan 0.000 0.486 21 V N -1.131 118.465 119.914 -0.530 0.000 2.735 21 V HA -0.016 4.087 4.120 -0.028 0.000 0.234 21 V C 2.171 177.913 176.094 -0.586 0.000 1.121 21 V CA 0.361 62.221 62.300 -0.735 0.000 1.160 21 V CB -0.610 30.232 31.823 -1.636 0.000 0.908 21 V HN 0.082 nan 8.190 nan 0.000 0.495 22 L N 0.148 120.990 121.223 -0.635 0.000 2.353 22 L HA -0.078 4.245 4.340 -0.028 0.000 0.220 22 L C 1.907 178.676 176.870 -0.168 0.000 1.133 22 L CA 1.526 56.149 54.840 -0.362 0.000 0.798 22 L CB -0.230 41.698 42.059 -0.219 0.000 0.922 22 L HN 0.485 nan 8.230 nan 0.000 0.445 23 E N -1.586 118.525 120.200 -0.147 0.000 2.562 23 E HA 0.075 4.408 4.350 -0.028 0.000 0.214 23 E C 0.433 176.999 176.600 -0.057 0.000 0.979 23 E CA -0.215 56.142 56.400 -0.073 0.000 1.002 23 E CB 0.898 30.568 29.700 -0.050 0.000 1.048 23 E HN 0.067 nan 8.360 nan 0.000 0.488 24 S N 2.129 117.788 115.700 -0.069 0.000 2.549 24 S HA -0.040 4.413 4.470 -0.028 0.000 0.283 24 S C 1.209 175.798 174.600 -0.018 0.000 1.320 24 S CA -0.206 57.971 58.200 -0.037 0.000 1.058 24 S CB 0.587 63.778 63.200 -0.015 0.000 0.882 24 S HN 0.268 nan 8.310 nan 0.000 0.498 25 E N 4.031 124.224 120.200 -0.011 0.000 2.502 25 E HA 0.052 4.386 4.350 -0.028 0.000 0.194 25 E C 0.290 176.896 176.600 0.010 0.000 1.062 25 E CA 0.121 56.521 56.400 0.000 0.000 0.867 25 E CB 0.004 29.703 29.700 -0.002 0.000 0.888 25 E HN 0.300 nan 8.360 nan 0.000 0.510 26 V N 2.004 121.924 119.914 0.010 0.000 2.715 26 V HA 0.378 4.481 4.120 -0.028 0.000 0.310 26 V C -2.543 173.568 176.094 0.029 0.000 1.054 26 V CA -2.680 59.632 62.300 0.020 0.000 0.928 26 V CB 2.182 34.011 31.823 0.010 0.000 1.007 26 V HN -0.007 nan 8.190 nan 0.000 0.437 27 P HA 0.218 nan 4.420 nan 0.000 0.268 27 P C -1.306 176.030 177.300 0.060 0.000 1.205 27 P CA 0.103 63.236 63.100 0.055 0.000 0.771 27 P CB 0.534 32.287 31.700 0.088 0.000 0.858 28 V N 3.774 123.736 119.914 0.080 0.000 2.459 28 V HA 0.480 4.583 4.120 -0.028 0.000 0.295 28 V C 0.055 176.165 176.094 0.027 0.000 1.029 28 V CA -0.533 61.812 62.300 0.074 0.000 0.874 28 V CB 1.598 33.484 31.823 0.106 0.000 0.985 28 V HN 0.564 nan 8.190 nan 0.000 0.438 29 M N 5.717 125.257 119.600 -0.100 0.000 2.078 29 M HA 0.594 5.057 4.480 -0.028 0.000 0.320 29 M C -1.751 174.418 176.300 -0.218 0.000 0.969 29 M CA -0.385 54.675 55.300 -0.400 0.000 0.929 29 M CB 1.355 33.695 32.600 -0.435 0.000 1.504 29 M HN 0.507 nan 8.290 nan 0.000 0.419 30 V N 3.930 123.761 119.914 -0.139 0.000 2.483 30 V HA 0.335 4.439 4.120 -0.028 0.000 0.295 30 V C -0.425 175.671 176.094 0.004 0.000 1.035 30 V CA -0.619 61.688 62.300 0.012 0.000 0.896 30 V CB 1.692 33.621 31.823 0.176 0.000 0.986 30 V HN 0.742 nan 8.190 nan 0.000 0.447 31 D N 3.667 124.051 120.400 -0.028 0.000 2.443 31 D HA 0.305 4.928 4.640 -0.028 0.000 0.221 31 D C -0.755 175.601 176.300 0.093 0.000 1.097 31 D CA -0.428 53.594 54.000 0.037 0.000 0.865 31 D CB 0.441 41.215 40.800 -0.043 0.000 1.034 31 D HN 0.249 nan 8.370 nan 0.000 0.511 32 F N 5.081 125.133 119.950 0.170 0.000 2.438 32 F HA 0.296 4.807 4.527 -0.025 0.000 0.360 32 F C 0.429 176.390 175.800 0.269 0.000 1.118 32 F CA -0.386 57.739 58.000 0.208 0.000 1.164 32 F CB 0.339 39.413 39.000 0.122 0.000 1.131 32 F HN 0.302 nan 8.300 nan 0.000 0.527 33 W N 2.836 124.206 121.300 0.117 0.000 3.055 33 W HA 0.902 5.541 4.660 -0.034 0.000 0.340 33 W C -1.954 174.593 176.519 0.046 0.000 1.180 33 W CA -2.248 55.137 57.345 0.066 0.000 1.077 33 W CB 1.377 30.848 29.460 0.017 0.000 1.479 33 W HN 0.564 nan 8.180 nan 0.000 0.593 34 A N 1.451 124.106 122.820 -0.276 0.000 2.488 34 A HA 0.592 4.896 4.320 -0.028 0.000 0.295 34 A C -2.252 175.008 177.584 -0.540 0.000 1.045 34 A CA -1.181 50.535 52.037 -0.535 0.000 0.703 34 A CB 1.566 20.457 19.000 -0.182 0.000 1.271 34 A HN 0.271 nan 8.150 nan 0.000 0.400 35 P HA -0.097 nan 4.420 nan 0.000 0.222 35 P C 0.084 176.906 177.300 -0.796 0.000 1.142 35 P CA 1.525 64.133 63.100 -0.821 0.000 0.788 35 P CB 0.053 31.183 31.700 -0.951 0.000 0.767 36 W N -2.717 118.543 121.300 -0.067 0.000 2.357 36 W HA 0.336 4.980 4.660 -0.028 0.000 0.386 36 W C -0.324 176.200 176.519 0.008 0.000 0.889 36 W CA -0.643 56.694 57.345 -0.013 0.000 2.425 36 W CB 0.109 29.553 29.460 -0.026 0.000 1.244 36 W HN -0.162 nan 8.180 nan 0.000 0.646 37 C N 1.063 120.456 119.300 0.155 0.000 2.264 37 C HA 0.624 5.067 4.460 -0.028 0.000 0.324 37 C C 1.930 177.005 174.990 0.142 0.000 1.267 37 C CA 0.255 59.358 59.018 0.141 0.000 1.618 37 C CB -0.321 27.487 27.740 0.114 0.000 2.278 37 C HN 0.690 nan 8.230 nan 0.000 0.499 38 G N 6.508 115.387 108.800 0.131 0.000 2.721 38 G HA2 -0.181 3.762 3.960 -0.028 0.000 0.218 38 G HA3 -0.181 3.762 3.960 -0.028 0.000 0.218 38 G C -0.694 174.268 174.900 0.103 0.000 1.265 38 G CA 1.490 46.659 45.100 0.114 0.000 0.796 38 G HN 0.653 nan 8.290 nan 0.000 0.620 39 P HA -0.065 nan 4.420 nan 0.000 0.218 39 P C 2.158 179.518 177.300 0.100 0.000 1.146 39 P CA 1.608 64.760 63.100 0.085 0.000 0.820 39 P CB -0.135 31.614 31.700 0.081 0.000 0.778 40 S N -0.587 115.196 115.700 0.138 0.000 2.370 40 S HA -0.192 4.261 4.470 -0.028 0.000 0.226 40 S C 1.778 176.456 174.600 0.130 0.000 1.033 40 S CA 1.284 59.599 58.200 0.191 0.000 1.011 40 S CB -0.576 62.818 63.200 0.323 0.000 0.852 40 S HN 0.299 nan 8.310 nan 0.000 0.457 41 K N 0.074 120.541 120.400 0.111 0.000 2.209 41 K HA -0.023 4.280 4.320 -0.028 0.000 0.204 41 K C 1.661 178.279 176.600 0.030 0.000 1.048 41 K CA 0.721 57.044 56.287 0.060 0.000 0.940 41 K CB -0.105 32.435 32.500 0.065 0.000 0.729 41 K HN 0.174 nan 8.250 nan 0.000 0.451 42 L N 0.333 121.582 121.223 0.042 0.000 2.127 42 L HA -0.078 4.245 4.340 -0.028 0.000 0.203 42 L C 1.922 178.803 176.870 0.018 0.000 1.080 42 L CA 1.312 56.170 54.840 0.030 0.000 0.768 42 L CB -0.449 41.635 42.059 0.040 0.000 0.924 42 L HN 0.143 nan 8.230 nan 0.000 0.444 43 I N -2.802 117.782 120.570 0.023 0.000 2.617 43 I HA 0.041 4.195 4.170 -0.028 0.000 0.256 43 I C 2.481 178.581 176.117 -0.028 0.000 1.167 43 I CA 1.195 62.502 61.300 0.011 0.000 1.469 43 I CB -1.430 36.589 38.000 0.031 0.000 1.098 43 I HN 0.019 nan 8.210 nan 0.000 0.436 44 A N 1.976 124.759 122.820 -0.061 0.000 1.903 44 A HA -0.132 4.171 4.320 -0.028 0.000 0.219 44 A C 0.532 178.053 177.584 -0.104 0.000 1.191 44 A CA 2.331 54.286 52.037 -0.136 0.000 0.638 44 A CB -2.241 16.640 19.000 -0.199 0.000 0.823 44 A HN 0.411 nan 8.150 nan 0.000 0.451 45 P HA -0.102 nan 4.420 nan 0.000 0.215 45 P C 1.633 178.914 177.300 -0.033 0.000 1.153 45 P CA 1.410 64.482 63.100 -0.047 0.000 0.853 45 P CB -0.174 31.510 31.700 -0.027 0.000 0.788 46 V N -0.043 119.859 119.914 -0.019 0.000 2.343 46 V HA -0.205 3.899 4.120 -0.028 0.000 0.247 46 V C 2.359 178.450 176.094 -0.005 0.000 1.051 46 V CA 1.490 63.789 62.300 -0.001 0.000 1.036 46 V CB -1.101 30.730 31.823 0.014 0.000 0.654 46 V HN 0.043 nan 8.190 nan 0.000 0.451 47 I N 0.309 120.862 120.570 -0.029 0.000 2.361 47 I HA -0.184 3.969 4.170 -0.028 0.000 0.251 47 I C 2.162 178.246 176.117 -0.055 0.000 1.133 47 I CA 1.586 62.858 61.300 -0.047 0.000 1.413 47 I CB -1.148 36.801 38.000 -0.085 0.000 1.073 47 I HN 0.347 nan 8.210 nan 0.000 0.424 48 D N 0.531 120.893 120.400 -0.064 0.000 2.149 48 D HA -0.176 4.448 4.640 -0.028 0.000 0.201 48 D C 2.141 178.422 176.300 -0.032 0.000 0.972 48 D CA 0.944 54.907 54.000 -0.061 0.000 0.835 48 D CB 0.012 40.769 40.800 -0.071 0.000 0.966 48 D HN 0.258 nan 8.370 nan 0.000 0.476 49 E N 0.234 120.425 120.200 -0.015 0.000 2.107 49 E HA -0.012 4.321 4.350 -0.028 0.000 0.191 49 E C 1.971 178.590 176.600 0.032 0.000 0.982 49 E CA 0.513 56.914 56.400 0.002 0.000 0.809 49 E CB -0.205 29.499 29.700 0.006 0.000 0.756 49 E HN 0.214 nan 8.360 nan 0.000 0.459 50 L N -0.278 120.977 121.223 0.053 0.000 2.291 50 L HA -0.009 4.314 4.340 -0.028 0.000 0.214 50 L C 2.264 179.216 176.870 0.137 0.000 1.120 50 L CA 0.687 55.605 54.840 0.129 0.000 0.799 50 L CB -0.343 41.781 42.059 0.109 0.000 0.925 50 L HN 0.210 nan 8.230 nan 0.000 0.446 51 A N 0.466 123.311 122.820 0.042 0.000 1.855 51 A HA -0.198 4.105 4.320 -0.028 0.000 0.215 51 A C 2.302 179.895 177.584 0.016 0.000 1.191 51 A CA 1.478 53.519 52.037 0.006 0.000 0.613 51 A CB -0.260 18.709 19.000 -0.052 0.000 0.829 51 A HN 0.268 nan 8.150 nan 0.000 0.442 52 K N -0.418 119.981 120.400 -0.003 0.000 2.032 52 K HA -0.193 4.111 4.320 -0.028 0.000 0.209 52 K C 2.101 178.680 176.600 -0.034 0.000 1.048 52 K CA 1.580 57.854 56.287 -0.022 0.000 0.927 52 K CB -0.199 32.283 32.500 -0.029 0.000 0.712 52 K HN 0.640 nan 8.250 nan 0.000 0.441 53 E N -0.125 120.058 120.200 -0.030 0.000 2.160 53 E HA -0.182 4.152 4.350 -0.028 0.000 0.195 53 E C 0.136 176.532 176.600 -0.340 0.000 0.991 53 E CA 1.143 57.443 56.400 -0.167 0.000 0.810 53 E CB 0.189 29.806 29.700 -0.138 0.000 0.742 53 E HN 0.368 nan 8.360 nan 0.000 0.466 54 Y N -0.002 120.287 120.300 -0.018 0.000 2.669 54 Y HA 0.264 4.803 4.550 -0.018 0.000 0.302 54 Y C -0.190 175.692 175.900 -0.030 0.000 1.000 54 Y CA -0.562 57.529 58.100 -0.014 0.000 1.222 54 Y CB 0.936 39.398 38.460 0.004 0.000 1.209 54 Y HN -0.195 nan 8.280 nan 0.000 0.571 55 S N 0.606 116.330 115.700 0.039 0.000 2.546 55 S HA 0.233 4.686 4.470 -0.028 0.000 0.290 55 S C 1.395 176.001 174.600 0.010 0.000 1.290 55 S CA 0.969 59.171 58.200 0.003 0.000 1.069 55 S CB 0.395 63.580 63.200 -0.025 0.000 0.846 55 S HN 0.954 nan 8.310 nan 0.000 0.495 56 G N 3.006 111.803 108.800 -0.005 0.000 2.200 56 G HA2 -0.331 3.613 3.960 -0.028 0.000 0.268 56 G HA3 -0.331 3.613 3.960 -0.028 0.000 0.268 56 G C 0.791 175.706 174.900 0.024 0.000 0.986 56 G CA 1.027 46.125 45.100 -0.003 0.000 0.677 56 G HN 0.668 nan 8.290 nan 0.000 0.532 57 K N -0.724 119.714 120.400 0.063 0.000 2.329 57 K HA 0.390 4.693 4.320 -0.028 0.000 0.198 57 K C 1.163 177.817 176.600 0.091 0.000 1.085 57 K CA 1.156 57.506 56.287 0.104 0.000 0.961 57 K CB 0.587 33.206 32.500 0.199 0.000 0.971 57 K HN 0.716 nan 8.250 nan 0.000 0.502 58 I N -2.888 117.727 120.570 0.075 0.000 2.994 58 I HA 0.544 4.697 4.170 -0.028 0.000 0.306 58 I C -1.386 174.708 176.117 -0.038 0.000 1.195 58 I CA -1.458 59.858 61.300 0.026 0.000 1.001 58 I CB 2.222 40.232 38.000 0.017 0.000 1.244 58 I HN -0.256 nan 8.210 nan 0.000 0.437 59 A N 3.948 126.722 122.820 -0.076 0.000 2.274 59 A HA 0.761 5.065 4.320 -0.028 0.000 0.309 59 A C -0.560 176.829 177.584 -0.325 0.000 1.226 59 A CA -0.561 51.343 52.037 -0.221 0.000 0.853 59 A CB 0.863 19.787 19.000 -0.127 0.000 1.146 59 A HN 0.562 nan 8.150 nan 0.000 0.518 60 V N 3.571 123.179 119.914 -0.509 0.000 2.417 60 V HA 0.508 4.612 4.120 -0.028 0.000 0.291 60 V C -1.021 174.709 176.094 -0.608 0.000 1.024 60 V CA -0.256 61.801 62.300 -0.405 0.000 0.861 60 V CB 0.523 32.209 31.823 -0.228 0.000 0.985 60 V HN 0.816 nan 8.190 nan 0.000 0.436 61 Y N 2.332 122.591 120.300 -0.069 0.000 2.524 61 Y HA 0.555 5.084 4.550 -0.034 0.000 0.347 61 Y C 0.109 175.962 175.900 -0.078 0.000 1.005 61 Y CA -1.078 56.994 58.100 -0.046 0.000 1.025 61 Y CB 2.282 40.735 38.460 -0.012 0.000 1.275 61 Y HN 0.400 nan 8.280 nan 0.000 0.460 62 K N 2.637 123.096 120.400 0.098 0.000 2.185 62 K HA 0.554 4.858 4.320 -0.028 0.000 0.269 62 K C -1.451 175.211 176.600 0.102 0.000 0.987 62 K CA -0.743 55.542 56.287 -0.003 0.000 0.865 62 K CB 1.999 34.384 32.500 -0.191 0.000 1.090 62 K HN 0.534 nan 8.250 nan 0.000 0.450 63 L N 3.566 124.845 121.223 0.092 0.000 2.316 63 L HA 0.305 4.628 4.340 -0.028 0.000 0.280 63 L C -0.723 176.266 176.870 0.198 0.000 1.006 63 L CA -0.676 54.185 54.840 0.035 0.000 0.836 63 L CB 1.016 42.855 42.059 -0.368 0.000 1.221 63 L HN 0.546 nan 8.230 nan 0.000 0.418 64 N N 2.453 121.250 118.700 0.161 0.000 2.405 64 N HA 0.022 4.745 4.740 -0.028 0.000 0.260 64 N C 1.071 176.484 175.510 -0.163 0.000 1.152 64 N CA 0.479 53.402 53.050 -0.212 0.000 0.948 64 N CB 1.496 39.859 38.487 -0.208 0.000 1.111 64 N HN 0.797 nan 8.380 nan 0.000 0.485 65 T N 0.522 114.977 114.554 -0.165 0.000 2.867 65 T HA -0.107 4.227 4.350 -0.028 0.000 0.268 65 T C 1.024 175.676 174.700 -0.080 0.000 1.057 65 T CA 0.913 62.987 62.100 -0.044 0.000 1.136 65 T CB 0.098 68.977 68.868 0.019 0.000 0.874 65 T HN 0.344 nan 8.240 nan 0.000 0.466 66 D N 1.396 121.707 120.400 -0.150 0.000 2.077 66 D HA -0.067 4.556 4.640 -0.028 0.000 0.196 66 D C 2.423 178.671 176.300 -0.086 0.000 0.986 66 D CA 1.044 54.978 54.000 -0.110 0.000 0.829 66 D CB -0.219 40.500 40.800 -0.135 0.000 0.983 66 D HN 0.380 nan 8.370 nan 0.000 0.453 67 E N 0.388 120.524 120.200 -0.107 0.000 2.110 67 E HA -0.071 4.262 4.350 -0.028 0.000 0.193 67 E C 0.660 177.229 176.600 -0.052 0.000 0.988 67 E CA 0.651 57.010 56.400 -0.068 0.000 0.804 67 E CB 0.034 29.698 29.700 -0.058 0.000 0.745 67 E HN 0.120 nan 8.360 nan 0.000 0.458 68 A N 1.731 124.519 122.820 -0.054 0.000 3.105 68 A HA 0.284 4.588 4.320 -0.028 0.000 0.336 68 A C -1.883 175.676 177.584 -0.042 0.000 1.042 68 A CA -1.088 50.920 52.037 -0.049 0.000 0.851 68 A CB 0.557 19.525 19.000 -0.054 0.000 1.068 68 A HN -0.077 nan 8.150 nan 0.000 0.477 69 P HA -0.037 nan 4.420 nan 0.000 0.229 69 P C 1.506 178.784 177.300 -0.037 0.000 1.160 69 P CA 1.406 64.489 63.100 -0.029 0.000 0.777 69 P CB 0.232 31.914 31.700 -0.029 0.000 0.814 70 G N 0.668 109.435 108.800 -0.054 0.000 2.402 70 G HA2 -0.159 3.784 3.960 -0.028 0.000 0.216 70 G HA3 -0.159 3.784 3.960 -0.028 0.000 0.216 70 G C 1.453 176.293 174.900 -0.101 0.000 1.162 70 G CA 0.351 45.407 45.100 -0.072 0.000 0.777 70 G HN 0.111 nan 8.290 nan 0.000 0.539 71 I N 1.840 122.334 120.570 -0.128 0.000 2.233 71 I HA -0.015 4.139 4.170 -0.028 0.000 0.243 71 I C 3.274 179.393 176.117 0.004 0.000 1.093 71 I CA 1.014 62.200 61.300 -0.190 0.000 1.380 71 I CB -1.425 36.298 38.000 -0.462 0.000 1.067 71 I HN 0.241 nan 8.210 nan 0.000 0.413 72 A N 0.685 123.551 122.820 0.076 0.000 1.917 72 A HA -0.239 4.065 4.320 -0.028 0.000 0.219 72 A C 2.455 180.043 177.584 0.006 0.000 1.182 72 A CA 2.659 54.764 52.037 0.113 0.000 0.633 72 A CB -1.165 17.902 19.000 0.112 0.000 0.819 72 A HN 0.431 nan 8.150 nan 0.000 0.448 73 T N -0.705 113.835 114.554 -0.023 0.000 2.737 73 T HA -0.177 4.156 4.350 -0.028 0.000 0.265 73 T C 2.085 176.735 174.700 -0.083 0.000 1.038 73 T CA 1.474 63.544 62.100 -0.050 0.000 1.144 73 T CB -0.264 68.571 68.868 -0.054 0.000 0.866 73 T HN 0.615 nan 8.240 nan 0.000 0.434 74 Q N -0.273 119.452 119.800 -0.125 0.000 2.135 74 Q HA -0.137 4.186 4.340 -0.028 0.000 0.204 74 Q C 0.884 176.660 176.000 -0.374 0.000 0.981 74 Q CA 1.540 57.181 55.803 -0.270 0.000 0.856 74 Q CB -0.079 28.432 28.738 -0.378 0.000 0.902 74 Q HN 0.649 nan 8.270 nan 0.000 0.425 75 Y N -0.171 120.078 120.300 -0.085 0.000 2.571 75 Y HA 0.148 4.665 4.550 -0.055 0.000 0.275 75 Y C 0.376 176.207 175.900 -0.115 0.000 1.179 75 Y CA 0.050 58.115 58.100 -0.059 0.000 1.242 75 Y CB 0.207 38.660 38.460 -0.011 0.000 1.126 75 Y HN 0.209 nan 8.280 nan 0.000 0.524 76 N N 0.750 119.436 118.700 -0.023 0.000 2.708 76 N HA -0.202 4.522 4.740 -0.028 0.000 0.249 76 N C -0.865 174.599 175.510 -0.075 0.000 1.097 76 N CA 0.223 53.246 53.050 -0.044 0.000 0.710 76 N CB -1.121 37.348 38.487 -0.030 0.000 1.032 76 N HN 0.155 nan 8.380 nan 0.000 0.551 77 I N 0.769 121.257 120.570 -0.136 0.000 2.664 77 I HA -0.045 4.109 4.170 -0.028 0.000 0.284 77 I C 1.719 177.776 176.117 -0.101 0.000 1.154 77 I CA 0.746 61.917 61.300 -0.215 0.000 1.402 77 I CB 0.441 38.188 38.000 -0.422 0.000 1.395 77 I HN 0.331 nan 8.210 nan 0.000 0.545 78 R N 2.936 123.392 120.500 -0.073 0.000 2.196 78 R HA 0.109 4.432 4.340 -0.028 0.000 0.186 78 R C 0.741 177.033 176.300 -0.013 0.000 1.163 78 R CA 0.094 56.174 56.100 -0.033 0.000 1.146 78 R CB 0.172 30.457 30.300 -0.026 0.000 1.113 78 R HN 0.592 nan 8.270 nan 0.000 0.513 79 S N 1.172 116.867 115.700 -0.008 0.000 2.601 79 S HA 0.470 4.923 4.470 -0.028 0.000 0.271 79 S C -0.048 174.570 174.600 0.030 0.000 1.305 79 S CA -0.643 57.566 58.200 0.014 0.000 1.022 79 S CB 0.451 63.661 63.200 0.017 0.000 0.940 79 S HN 0.246 nan 8.310 nan 0.000 0.525 80 I N 1.121 121.724 120.570 0.056 0.000 2.769 80 I HA 0.591 4.745 4.170 -0.028 0.000 0.298 80 I C -2.938 173.241 176.117 0.103 0.000 1.128 80 I CA -2.899 58.457 61.300 0.094 0.000 1.031 80 I CB 1.945 40.010 38.000 0.109 0.000 1.235 80 I HN 0.365 nan 8.210 nan 0.000 0.423 81 P HA 0.350 nan 4.420 nan 0.000 0.279 81 P C -0.708 176.678 177.300 0.142 0.000 1.239 81 P CA -0.026 63.176 63.100 0.171 0.000 0.789 81 P CB 1.082 32.890 31.700 0.180 0.000 0.933 82 T N 1.147 115.805 114.554 0.174 0.000 2.895 82 T HA 0.468 4.801 4.350 -0.028 0.000 0.283 82 T C -0.353 174.472 174.700 0.208 0.000 1.014 82 T CA -0.499 61.677 62.100 0.128 0.000 1.037 82 T CB 1.080 69.950 68.868 0.003 0.000 1.006 82 T HN 0.038 nan 8.240 nan 0.000 0.468 83 V N 3.338 123.335 119.914 0.137 0.000 2.407 83 V HA 0.462 4.566 4.120 -0.028 0.000 0.291 83 V C -0.718 175.385 176.094 0.016 0.000 1.018 83 V CA -0.758 61.590 62.300 0.080 0.000 0.842 83 V CB 1.357 33.187 31.823 0.012 0.000 0.996 83 V HN 0.612 nan 8.190 nan 0.000 0.426 84 L N 5.069 126.295 121.223 0.005 0.000 2.325 84 L HA 0.668 4.992 4.340 -0.028 0.000 0.278 84 L C -0.833 175.814 176.870 -0.372 0.000 1.023 84 L CA 0.060 54.850 54.840 -0.083 0.000 0.811 84 L CB 1.543 43.662 42.059 0.101 0.000 1.249 84 L HN 0.448 nan 8.230 nan 0.000 0.431 85 F N 3.551 123.316 119.950 -0.309 0.000 2.458 85 F HA 0.537 5.018 4.527 -0.077 0.000 0.336 85 F C -0.590 174.824 175.800 -0.643 0.000 1.114 85 F CA -0.244 57.543 58.000 -0.354 0.000 0.987 85 F CB 1.251 40.069 39.000 -0.303 0.000 1.130 85 F HN 0.160 nan 8.300 nan 0.000 0.458 86 F N 2.605 122.522 119.950 -0.055 0.000 2.518 86 F HA 0.441 5.035 4.527 0.113 0.000 0.323 86 F C -0.247 175.474 175.800 -0.131 0.000 1.129 86 F CA -0.922 57.021 58.000 -0.094 0.000 0.920 86 F CB 1.983 40.927 39.000 -0.094 0.000 1.160 86 F HN 0.232 nan 8.300 nan 0.000 0.440 87 K N 3.692 124.116 120.400 0.040 0.000 2.450 87 K HA 0.311 4.614 4.320 -0.028 0.000 0.257 87 K C -0.507 176.133 176.600 0.067 0.000 0.953 87 K CA -0.502 55.795 56.287 0.015 0.000 0.844 87 K CB 0.627 33.098 32.500 -0.049 0.000 1.103 87 K HN 0.743 nan 8.250 nan 0.000 0.429 88 N N 2.998 121.731 118.700 0.056 0.000 2.738 88 N HA -0.192 4.532 4.740 -0.028 0.000 0.249 88 N C 0.419 175.968 175.510 0.065 0.000 1.047 88 N CA 1.293 54.372 53.050 0.048 0.000 0.707 88 N CB -1.662 36.853 38.487 0.047 0.000 0.937 88 N HN 1.097 nan 8.380 nan 0.000 0.545 89 G N -0.790 108.049 108.800 0.064 0.000 2.187 89 G HA2 -0.340 3.603 3.960 -0.028 0.000 0.261 89 G HA3 -0.340 3.603 3.960 -0.028 0.000 0.261 89 G C -0.249 174.784 174.900 0.222 0.000 1.000 89 G CA 0.907 46.049 45.100 0.070 0.000 0.718 89 G HN 0.674 nan 8.290 nan 0.000 0.519 90 E N -0.382 119.983 120.200 0.274 0.000 2.151 90 E HA 0.372 4.706 4.350 -0.028 0.000 0.275 90 E C 0.386 177.183 176.600 0.328 0.000 0.936 90 E CA -0.970 55.596 56.400 0.277 0.000 0.777 90 E CB 1.414 31.201 29.700 0.145 0.000 1.108 90 E HN 0.291 nan 8.360 nan 0.000 0.401 91 R N 3.493 124.177 120.500 0.307 0.000 2.357 91 R HA 0.006 4.330 4.340 -0.028 0.000 0.330 91 R C 0.553 176.789 176.300 -0.107 0.000 1.102 91 R CA 0.147 56.196 56.100 -0.085 0.000 0.974 91 R CB 0.222 30.588 30.300 0.111 0.000 1.002 91 R HN 0.390 nan 8.270 nan 0.000 0.463 92 K N 2.298 122.564 120.400 -0.223 0.000 2.242 92 K HA 0.064 4.367 4.320 -0.028 0.000 0.200 92 K C 0.105 176.700 176.600 -0.009 0.000 1.050 92 K CA 0.846 57.066 56.287 -0.112 0.000 0.981 92 K CB 0.459 32.771 32.500 -0.314 0.000 0.795 92 K HN 0.632 nan 8.250 nan 0.000 0.477 93 E N -0.410 119.776 120.200 -0.022 0.000 2.392 93 E HA 0.251 4.585 4.350 -0.028 0.000 0.279 93 E C -1.625 175.030 176.600 0.090 0.000 0.964 93 E CA -0.346 56.112 56.400 0.097 0.000 0.777 93 E CB 2.090 31.914 29.700 0.207 0.000 1.249 93 E HN -0.194 nan 8.360 nan 0.000 0.449 94 S N 2.642 118.397 115.700 0.091 0.000 2.789 94 S HA 0.468 4.921 4.470 -0.028 0.000 0.286 94 S C -0.695 173.958 174.600 0.089 0.000 1.153 94 S CA -0.552 57.687 58.200 0.065 0.000 1.084 94 S CB 0.296 63.501 63.200 0.009 0.000 1.036 94 S HN 0.357 nan 8.310 nan 0.000 0.484 95 I N 3.564 124.211 120.570 0.128 0.000 2.355 95 I HA 0.459 4.612 4.170 -0.028 0.000 0.288 95 I C -0.495 175.674 176.117 0.087 0.000 0.999 95 I CA -0.649 60.721 61.300 0.116 0.000 1.163 95 I CB 1.112 39.214 38.000 0.169 0.000 1.316 95 I HN 0.447 nan 8.210 nan 0.000 0.454 96 I N 5.331 125.938 120.570 0.062 0.000 2.440 96 I HA 0.674 4.828 4.170 -0.028 0.000 0.294 96 I C 0.924 177.077 176.117 0.059 0.000 0.995 96 I CA 0.252 61.583 61.300 0.052 0.000 1.306 96 I CB 1.342 39.362 38.000 0.034 0.000 1.407 96 I HN 0.875 nan 8.210 nan 0.000 0.501 97 G N 4.036 112.875 108.800 0.065 0.000 2.582 97 G HA2 0.000 3.944 3.960 -0.028 0.000 0.222 97 G HA3 0.000 3.944 3.960 -0.028 0.000 0.222 97 G C -0.412 174.530 174.900 0.071 0.000 1.311 97 G CA -0.352 44.787 45.100 0.064 0.000 0.915 97 G HN 1.003 nan 8.290 nan 0.000 0.528 98 A N 0.021 122.879 122.820 0.063 0.000 2.990 98 A HA 0.594 4.897 4.320 -0.028 0.000 0.282 98 A C 0.794 178.410 177.584 0.055 0.000 1.688 98 A CA 0.447 52.520 52.037 0.061 0.000 1.391 98 A CB -0.599 18.434 19.000 0.055 0.000 1.112 98 A HN 1.852 nan 8.150 nan 0.000 0.588 99 V N 2.939 122.890 119.914 0.062 0.000 2.585 99 V HA 0.110 4.213 4.120 -0.028 0.000 0.296 99 V C -1.875 174.252 176.094 0.054 0.000 1.035 99 V CA -1.095 61.242 62.300 0.062 0.000 1.084 99 V CB 0.159 32.032 31.823 0.083 0.000 0.953 99 V HN 0.646 nan 8.190 nan 0.000 0.483 100 P HA 0.116 nan 4.420 nan 0.000 0.269 100 P C 0.773 178.101 177.300 0.048 0.000 1.209 100 P CA -0.334 62.791 63.100 0.041 0.000 0.776 100 P CB 0.649 32.369 31.700 0.034 0.000 0.876 101 K N 1.689 122.115 120.400 0.045 0.000 2.063 101 K HA -0.191 4.112 4.320 -0.028 0.000 0.208 101 K C 1.920 178.553 176.600 0.055 0.000 1.048 101 K CA 2.154 58.473 56.287 0.053 0.000 0.928 101 K CB -0.362 32.166 32.500 0.047 0.000 0.713 101 K HN 0.564 nan 8.250 nan 0.000 0.442 102 S N -0.401 115.324 115.700 0.042 0.000 2.368 102 S HA -0.145 4.308 4.470 -0.028 0.000 0.225 102 S C 1.948 176.563 174.600 0.025 0.000 1.030 102 S CA 1.780 60.000 58.200 0.033 0.000 0.999 102 S CB -0.832 62.382 63.200 0.023 0.000 0.844 102 S HN 0.333 nan 8.310 nan 0.000 0.459 103 T N 2.870 117.441 114.554 0.028 0.000 2.708 103 T HA 0.031 4.365 4.350 -0.028 0.000 0.266 103 T C 1.686 176.405 174.700 0.032 0.000 1.037 103 T CA 1.340 63.453 62.100 0.022 0.000 1.146 103 T CB -0.548 68.341 68.868 0.035 0.000 0.865 103 T HN 0.166 nan 8.240 nan 0.000 0.435 104 L N 1.194 122.463 121.223 0.076 0.000 2.046 104 L HA -0.065 4.258 4.340 -0.028 0.000 0.208 104 L C 2.795 179.706 176.870 0.068 0.000 1.077 104 L CA 1.707 56.629 54.840 0.136 0.000 0.747 104 L CB -1.625 40.526 42.059 0.153 0.000 0.896 104 L HN 0.279 nan 8.230 nan 0.000 0.432 105 T N -0.756 113.823 114.554 0.042 0.000 2.652 105 T HA -0.200 4.134 4.350 -0.028 0.000 0.267 105 T C 1.461 176.135 174.700 -0.044 0.000 1.039 105 T CA 1.684 63.797 62.100 0.021 0.000 1.153 105 T CB -0.328 68.586 68.868 0.076 0.000 0.863 105 T HN 0.283 nan 8.240 nan 0.000 0.428 106 D N 0.717 121.089 120.400 -0.046 0.000 2.182 106 D HA -0.041 4.583 4.640 -0.028 0.000 0.201 106 D C 2.339 178.527 176.300 -0.188 0.000 0.986 106 D CA 0.838 54.783 54.000 -0.091 0.000 0.847 106 D CB -0.324 40.433 40.800 -0.071 0.000 0.942 106 D HN 0.231 nan 8.370 nan 0.000 0.467 107 S N -0.578 114.987 115.700 -0.226 0.000 2.414 107 S HA 0.041 4.494 4.470 -0.028 0.000 0.227 107 S C 2.002 176.305 174.600 -0.495 0.000 1.022 107 S CA 0.095 58.024 58.200 -0.450 0.000 0.958 107 S CB 0.073 62.925 63.200 -0.581 0.000 0.797 107 S HN 0.237 nan 8.310 nan 0.000 0.493 108 I N 1.247 121.648 120.570 -0.281 0.000 2.179 108 I HA -0.190 3.964 4.170 -0.028 0.000 0.242 108 I C 2.501 178.497 176.117 -0.202 0.000 1.088 108 I CA 1.225 62.398 61.300 -0.213 0.000 1.357 108 I CB -0.309 37.422 38.000 -0.448 0.000 1.051 108 I HN 0.190 nan 8.210 nan 0.000 0.409 109 E N 0.924 121.007 120.200 -0.196 0.000 2.118 109 E HA -0.276 4.057 4.350 -0.028 0.000 0.195 109 E C 1.970 178.449 176.600 -0.201 0.000 0.992 109 E CA 1.183 57.505 56.400 -0.130 0.000 0.804 109 E CB -0.198 29.453 29.700 -0.082 0.000 0.741 109 E HN 0.223 nan 8.360 nan 0.000 0.458 110 K N -0.915 119.251 120.400 -0.390 0.000 2.589 110 K HA -0.158 4.146 4.320 -0.028 0.000 0.195 110 K C 0.201 176.409 176.600 -0.653 0.000 1.040 110 K CA 0.948 56.881 56.287 -0.590 0.000 0.950 110 K CB 0.049 32.044 32.500 -0.841 0.000 0.781 110 K HN 0.212 nan 8.250 nan 0.000 0.486 111 Y N -1.207 119.032 120.300 -0.102 0.000 2.563 111 Y HA 0.236 4.769 4.550 -0.028 0.000 0.250 111 Y C 0.474 176.360 175.900 -0.024 0.000 1.126 111 Y CA -0.697 57.366 58.100 -0.061 0.000 1.231 111 Y CB 0.272 38.694 38.460 -0.062 0.000 1.288 111 Y HN -0.138 nan 8.280 nan 0.000 0.537 112 L N -0.636 120.636 121.223 0.082 0.000 2.767 112 L HA 0.188 4.512 4.340 -0.028 0.000 0.157 112 L C 1.466 178.370 176.870 0.057 0.000 1.227 112 L CA -0.152 54.730 54.840 0.071 0.000 1.557 112 L CB -0.557 41.536 42.059 0.057 0.000 2.290 112 L HN 0.115 nan 8.230 nan 0.000 0.495 113 S N 0.000 115.727 115.700 0.045 0.000 2.498 113 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 113 S CA 0.000 58.221 58.200 0.035 0.000 1.107 113 S CB 0.000 63.217 63.200 0.028 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517