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 1sps_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.141 177.584 -0.738 0.000 1.274 2 A CA 0.000 51.790 52.037 -0.412 0.000 0.836 2 A CB 0.000 18.736 19.000 -0.440 0.000 0.831 3 E N 0.011 119.793 120.200 -0.697 0.000 3.989 3 E HA -0.514 nan 4.350 nan 0.000 0.213 3 E C 2.095 178.421 176.600 -0.457 0.000 1.243 3 E CA 2.464 58.595 56.400 -0.448 0.000 2.156 3 E CB -1.443 28.108 29.700 -0.247 0.000 1.852 3 E HN 0.359 8.333 8.360 -0.643 0.000 0.298 4 E N -0.002 119.987 120.200 -0.352 0.000 2.200 4 E HA -0.297 nan 4.350 nan 0.000 0.211 4 E C 1.246 177.861 176.600 0.025 0.000 1.048 4 E CA 2.231 58.551 56.400 -0.134 0.000 0.851 4 E CB -0.184 29.530 29.700 0.022 0.000 0.747 4 E HN -0.112 8.066 8.360 -0.303 0.000 0.462 5 W N -8.558 112.836 121.300 0.155 0.000 3.107 5 W HA 0.148 nan 4.660 nan 0.000 0.293 5 W C -1.093 175.633 176.519 0.346 0.000 1.239 5 W CA -2.212 55.263 57.345 0.216 0.000 1.653 5 W CB 0.860 30.435 29.460 0.192 0.000 1.068 5 W HN -0.699 6.966 8.180 -0.785 0.044 0.615 6 Y N 1.973 122.355 120.300 0.135 0.000 2.539 6 Y HA -0.139 nan 4.550 nan 0.000 0.352 6 Y C -0.688 175.376 175.900 0.273 0.000 1.004 6 Y CA 0.371 58.601 58.100 0.217 0.000 1.278 6 Y CB -0.161 38.206 38.460 -0.155 0.000 1.136 6 Y HN -0.549 7.599 8.280 -0.220 0.000 0.528 7 F N 7.704 127.379 119.950 -0.457 0.000 2.765 7 F HA 0.045 nan 4.527 nan 0.000 0.302 7 F C -0.034 175.500 175.800 -0.443 0.000 1.111 7 F CA 0.046 57.849 58.000 -0.329 0.000 1.359 7 F CB 0.149 39.057 39.000 -0.153 0.000 1.097 7 F HN 0.409 8.781 8.300 0.120 0.000 0.577 8 G N -1.146 107.150 108.800 -0.841 0.000 2.512 8 G HA2 -0.404 nan 3.960 nan 0.000 0.254 8 G HA3 -0.404 nan 3.960 nan 0.000 0.254 8 G C -1.367 173.489 174.900 -0.072 0.000 1.199 8 G CA -0.254 44.636 45.100 -0.349 0.000 0.941 8 G HN -0.858 6.233 8.290 -1.918 0.048 0.569 9 K N 2.961 123.380 120.400 0.032 0.000 2.502 9 K HA 0.139 nan 4.320 nan 0.000 0.244 9 K C -0.786 175.836 176.600 0.037 0.000 1.249 9 K CA -0.822 55.495 56.287 0.050 0.000 1.193 9 K CB -1.427 31.108 32.500 0.058 0.000 1.674 9 K HN 0.196 8.471 8.250 0.041 0.000 0.302 10 I N -2.097 118.499 120.570 0.043 0.000 2.648 10 I HA 0.341 nan 4.170 nan 0.000 0.304 10 I C -0.907 175.232 176.117 0.037 0.000 1.009 10 I CA -1.324 60.008 61.300 0.052 0.000 1.114 10 I CB 3.039 41.100 38.000 0.101 0.000 1.293 10 I HN -0.666 7.524 8.210 0.040 0.044 0.449 11 T N -2.549 112.021 114.554 0.027 0.000 2.899 11 T HA 0.114 nan 4.350 nan 0.000 0.295 11 T C 1.189 175.888 174.700 -0.001 0.000 1.033 11 T CA -1.057 61.047 62.100 0.006 0.000 1.084 11 T CB 1.264 70.133 68.868 0.002 0.000 0.979 11 T HN 0.206 8.465 8.240 0.033 0.000 0.532 12 R N 4.341 124.814 120.500 -0.045 0.000 2.119 12 R HA -0.506 nan 4.340 nan 0.000 0.246 12 R C 1.664 177.954 176.300 -0.017 0.000 1.146 12 R CA 3.964 60.008 56.100 -0.094 0.000 0.962 12 R CB -0.160 30.003 30.300 -0.229 0.000 0.863 12 R HN 0.162 8.616 8.270 -0.058 -0.219 0.442 13 R N -3.171 117.320 120.500 -0.016 0.000 2.083 13 R HA -0.358 nan 4.340 nan 0.000 0.237 13 R C 2.323 178.637 176.300 0.023 0.000 1.137 13 R CA 3.301 59.404 56.100 0.005 0.000 0.951 13 R CB -0.375 29.925 30.300 0.000 0.000 0.851 13 R HN -0.015 8.231 8.270 -0.028 0.007 0.434 14 E N -1.305 118.911 120.200 0.027 0.000 2.106 14 E HA -0.203 nan 4.350 nan 0.000 0.192 14 E C 2.314 178.939 176.600 0.041 0.000 0.984 14 E CA 2.464 58.888 56.400 0.039 0.000 0.806 14 E CB -0.566 29.165 29.700 0.051 0.000 0.750 14 E HN -0.635 7.656 8.360 0.021 0.082 0.458 15 S N -0.172 115.552 115.700 0.040 0.000 2.368 15 S HA -0.320 nan 4.470 nan 0.000 0.224 15 S C 2.281 176.888 174.600 0.012 0.000 1.029 15 S CA 4.012 62.215 58.200 0.005 0.000 0.988 15 S CB -0.468 62.755 63.200 0.038 0.000 0.838 15 S HN -0.109 8.228 8.310 0.046 0.000 0.462 16 E N 2.366 122.604 120.200 0.063 0.000 2.110 16 E HA -0.352 nan 4.350 nan 0.000 0.193 16 E C 2.165 178.775 176.600 0.017 0.000 0.988 16 E CA 2.852 59.278 56.400 0.043 0.000 0.804 16 E CB -0.421 29.324 29.700 0.075 0.000 0.745 16 E HN -0.278 8.137 8.360 0.091 0.000 0.458 17 R N -0.061 120.452 120.500 0.022 0.000 2.091 17 R HA -0.267 nan 4.340 nan 0.000 0.238 17 R C 2.106 178.415 176.300 0.015 0.000 1.136 17 R CA 3.015 59.126 56.100 0.019 0.000 0.959 17 R CB -0.059 30.255 30.300 0.024 0.000 0.856 17 R HN -0.529 7.686 8.270 0.029 0.073 0.437 18 L N -3.253 117.977 121.223 0.013 0.000 2.209 18 L HA -0.172 nan 4.340 nan 0.000 0.207 18 L C 2.009 178.865 176.870 -0.023 0.000 1.094 18 L CA 2.097 56.943 54.840 0.010 0.000 0.790 18 L CB 0.397 42.472 42.059 0.027 0.000 0.932 18 L HN -0.234 7.890 8.230 0.013 0.114 0.447 19 L N -1.450 119.746 121.223 -0.044 0.000 2.307 19 L HA -0.025 nan 4.340 nan 0.000 0.211 19 L C 1.384 178.236 176.870 -0.031 0.000 1.099 19 L CA 1.426 56.232 54.840 -0.058 0.000 0.816 19 L CB -0.122 41.887 42.059 -0.084 0.000 0.952 19 L HN -0.160 7.941 8.230 -0.035 0.108 0.455 20 L N -2.528 118.687 121.223 -0.015 0.000 2.675 20 L HA -0.152 nan 4.340 nan 0.000 0.239 20 L C -0.169 176.704 176.870 0.005 0.000 1.151 20 L CA -1.147 53.693 54.840 0.000 0.000 0.905 20 L CB -1.377 40.686 42.059 0.007 0.000 1.057 20 L HN -0.230 7.993 8.230 -0.012 0.000 0.435 21 N N 1.779 120.478 118.700 -0.002 0.000 2.434 21 N HA 0.022 nan 4.740 nan 0.000 0.268 21 N C -0.210 175.297 175.510 -0.005 0.000 1.256 21 N CA -1.508 51.541 53.050 -0.002 0.000 0.914 21 N CB 0.522 39.007 38.487 -0.003 0.000 1.088 21 N HN -0.584 7.693 8.380 -0.008 0.098 0.478 22 P HA -0.027 nan 4.420 nan 0.000 0.239 22 P C -0.458 176.825 177.300 -0.029 0.000 1.184 22 P CA 1.293 64.386 63.100 -0.012 0.000 0.760 22 P CB -0.297 31.398 31.700 -0.007 0.000 0.884 23 E N -3.415 116.771 120.200 -0.023 0.000 2.481 23 E HA -0.047 nan 4.350 nan 0.000 0.198 23 E C 0.159 176.742 176.600 -0.029 0.000 1.027 23 E CA -0.763 55.620 56.400 -0.028 0.000 0.900 23 E CB 0.035 29.724 29.700 -0.020 0.000 0.993 23 E HN -0.294 8.283 8.360 -0.016 -0.226 0.482 24 N N 2.761 121.444 118.700 -0.029 0.000 2.470 24 N HA 0.174 nan 4.740 nan 0.000 0.268 24 N C -1.814 173.671 175.510 -0.042 0.000 1.136 24 N CA -1.234 51.797 53.050 -0.032 0.000 0.961 24 N CB -0.381 38.086 38.487 -0.033 0.000 1.067 24 N HN -0.527 7.677 8.380 -0.025 0.161 0.468 25 P HA -0.043 nan 4.420 nan 0.000 0.269 25 P C -1.075 176.179 177.300 -0.078 0.000 1.217 25 P CA -0.383 62.685 63.100 -0.054 0.000 0.783 25 P CB 0.762 32.444 31.700 -0.030 0.000 0.898 26 R N 0.510 120.931 120.500 -0.132 0.000 2.537 26 R HA -0.330 nan 4.340 nan 0.000 0.280 26 R C 0.761 176.844 176.300 -0.361 0.000 1.058 26 R CA 1.231 57.184 56.100 -0.244 0.000 1.057 26 R CB 0.191 30.300 30.300 -0.318 0.000 0.973 26 R HN 0.279 8.477 8.270 -0.120 0.000 0.438 27 G N 5.854 114.501 108.800 -0.256 0.000 2.176 27 G HA2 -0.397 nan 3.960 nan 0.000 0.232 27 G HA3 -0.397 nan 3.960 nan 0.000 0.232 27 G C -0.452 174.522 174.900 0.124 0.000 0.986 27 G CA -0.165 44.902 45.100 -0.054 0.000 0.643 27 G HN 0.693 8.875 8.290 -0.179 0.000 0.522 28 T N 4.596 119.180 114.554 0.050 0.000 2.940 28 T HA 0.421 nan 4.350 nan 0.000 0.309 28 T C -1.311 173.445 174.700 0.095 0.000 1.056 28 T CA 2.866 64.987 62.100 0.036 0.000 1.137 28 T CB 0.066 68.904 68.868 -0.049 0.000 0.976 28 T HN -0.746 7.423 8.240 -0.022 0.057 0.547 29 F N 0.436 120.341 119.950 -0.075 0.000 2.685 29 F HA 1.132 nan 4.527 nan 0.000 0.315 29 F C -3.131 172.588 175.800 -0.135 0.000 1.126 29 F CA -2.259 55.677 58.000 -0.108 0.000 0.950 29 F CB 3.429 42.367 39.000 -0.104 0.000 1.360 29 F HN 0.511 8.547 8.300 -0.440 0.000 0.469 30 L N -6.610 114.608 121.223 -0.008 0.000 2.540 30 L HA 0.774 nan 4.340 nan 0.000 0.256 30 L C -2.241 174.695 176.870 0.111 0.000 1.001 30 L CA -0.854 53.920 54.840 -0.109 0.000 0.843 30 L CB 3.201 44.773 42.059 -0.811 0.000 1.436 30 L HN -0.005 8.279 8.230 0.088 0.000 0.410 31 V N -0.165 119.904 119.914 0.258 0.000 2.417 31 V HA 0.728 nan 4.120 nan 0.000 0.291 31 V C -1.464 174.738 176.094 0.180 0.000 1.024 31 V CA -1.069 61.397 62.300 0.277 0.000 0.861 31 V CB 0.638 32.727 31.823 0.444 0.000 0.985 31 V HN 0.666 9.088 8.190 0.387 0.000 0.436 32 R N 5.131 125.736 120.500 0.175 0.000 2.987 32 R HA 0.935 nan 4.340 nan 0.000 0.248 32 R C -1.249 175.230 176.300 0.300 0.000 1.264 32 R CA -2.426 53.740 56.100 0.111 0.000 1.026 32 R CB 2.791 33.134 30.300 0.071 0.000 1.286 32 R HN 0.465 8.863 8.270 0.214 0.000 0.483 33 E N -1.410 118.914 120.200 0.208 0.000 2.318 33 E HA 0.261 nan 4.350 nan 0.000 0.265 33 E C -0.945 175.690 176.600 0.059 0.000 1.069 33 E CA -0.559 55.923 56.400 0.137 0.000 0.893 33 E CB 1.670 31.420 29.700 0.083 0.000 1.076 33 E HN -0.301 8.130 8.360 0.118 0.000 0.414 34 S N 1.109 116.804 115.700 -0.008 0.000 2.474 34 S HA -0.036 nan 4.470 nan 0.000 0.276 34 S C 0.317 174.903 174.600 -0.023 0.000 1.227 34 S CA -0.486 57.711 58.200 -0.006 0.000 1.050 34 S CB 0.610 63.802 63.200 -0.014 0.000 0.939 34 S HN 0.057 8.312 8.310 -0.090 0.000 0.490 35 E N 6.523 126.708 120.200 -0.025 0.000 2.150 35 E HA -0.201 nan 4.350 nan 0.000 0.193 35 E C 0.688 177.271 176.600 -0.029 0.000 0.985 35 E CA 2.403 58.787 56.400 -0.027 0.000 0.814 35 E CB 0.081 29.760 29.700 -0.035 0.000 0.752 35 E HN 0.580 8.923 8.360 -0.028 0.000 0.466 36 T N -2.713 111.820 114.554 -0.035 0.000 3.035 36 T HA 0.114 nan 4.350 nan 0.000 0.259 36 T C -0.120 174.566 174.700 -0.024 0.000 1.078 36 T CA 1.240 63.322 62.100 -0.030 0.000 1.132 36 T CB 0.664 69.510 68.868 -0.037 0.000 0.900 36 T HN -0.525 7.663 8.240 -0.039 0.028 0.480 37 T N 5.439 119.978 114.554 -0.025 0.000 2.930 37 T HA 0.240 nan 4.350 nan 0.000 0.313 37 T C -1.571 173.109 174.700 -0.033 0.000 1.019 37 T CA -0.346 61.741 62.100 -0.021 0.000 1.004 37 T CB 0.999 69.858 68.868 -0.014 0.000 0.987 37 T HN -0.535 7.688 8.240 -0.028 0.000 0.456 38 K N 7.127 127.509 120.400 -0.030 0.000 2.312 38 K HA -0.013 nan 4.320 nan 0.000 0.287 38 K C 0.703 177.277 176.600 -0.044 0.000 1.062 38 K CA 0.948 57.211 56.287 -0.040 0.000 0.934 38 K CB 0.117 32.603 32.500 -0.024 0.000 1.027 38 K HN 0.769 9.007 8.250 -0.021 0.000 0.478 39 G N 3.227 111.977 108.800 -0.084 0.000 2.253 39 G HA2 -0.291 nan 3.960 nan 0.000 0.209 39 G HA3 -0.291 nan 3.960 nan 0.000 0.209 39 G C -1.335 173.484 174.900 -0.135 0.000 0.997 39 G CA -0.553 44.495 45.100 -0.088 0.000 0.640 39 G HN 0.539 8.761 8.290 -0.114 0.000 0.496 40 A N 0.895 123.636 122.820 -0.131 0.000 2.312 40 A HA 0.475 nan 4.320 nan 0.000 0.328 40 A C -1.786 175.705 177.584 -0.155 0.000 1.158 40 A CA -0.824 51.177 52.037 -0.060 0.000 0.821 40 A CB 1.771 20.776 19.000 0.008 0.000 1.170 40 A HN -0.669 7.345 8.150 -0.108 0.071 0.490 41 Y N -0.597 119.805 120.300 0.170 0.000 2.593 41 Y HA 0.690 nan 4.550 nan 0.000 0.330 41 Y C -0.788 175.185 175.900 0.122 0.000 1.223 41 Y CA -1.516 56.684 58.100 0.165 0.000 1.350 41 Y CB 3.016 41.599 38.460 0.205 0.000 1.499 41 Y HN -0.119 8.434 8.280 0.455 0.000 0.554 42 C N -1.798 117.695 119.300 0.322 0.000 2.888 42 C HA 0.684 nan 4.460 nan 0.000 0.308 42 C C -2.394 172.712 174.990 0.192 0.000 1.213 42 C CA -1.747 57.399 59.018 0.214 0.000 1.461 42 C CB 2.939 30.778 27.740 0.165 0.000 1.934 42 C HN 0.274 8.745 8.230 0.402 0.000 0.474 43 L N 5.693 127.015 121.223 0.165 0.000 2.294 43 L HA 0.651 nan 4.340 nan 0.000 0.283 43 L C -2.291 174.662 176.870 0.139 0.000 1.015 43 L CA -1.188 53.719 54.840 0.111 0.000 0.831 43 L CB 2.656 44.712 42.059 -0.005 0.000 1.217 43 L HN 0.697 9.043 8.230 0.194 0.000 0.420 44 S N 8.420 124.164 115.700 0.074 0.000 2.420 44 S HA 0.462 nan 4.470 nan 0.000 0.313 44 S C -1.336 173.236 174.600 -0.047 0.000 1.079 44 S CA -0.607 57.547 58.200 -0.078 0.000 1.104 44 S CB 0.586 63.728 63.200 -0.098 0.000 0.969 44 S HN 0.308 8.664 8.310 0.077 0.000 0.471 45 V N 5.484 125.374 119.914 -0.040 0.000 2.435 45 V HA 0.606 nan 4.120 nan 0.000 0.290 45 V C -1.134 174.936 176.094 -0.040 0.000 1.030 45 V CA -2.012 60.304 62.300 0.026 0.000 0.881 45 V CB 1.470 33.349 31.823 0.095 0.000 0.983 45 V HN 0.614 8.754 8.190 -0.083 0.000 0.445 46 S N 4.509 120.190 115.700 -0.032 0.000 2.554 46 S HA 0.548 nan 4.470 nan 0.000 0.278 46 S C -1.252 173.326 174.600 -0.036 0.000 1.242 46 S CA -1.059 57.114 58.200 -0.046 0.000 1.051 46 S CB 1.260 64.436 63.200 -0.040 0.000 0.986 46 S HN 0.625 8.930 8.310 -0.008 0.000 0.502 47 D N 3.422 123.812 120.400 -0.017 0.000 2.493 47 D HA 0.388 nan 4.640 nan 0.000 0.239 47 D C -2.464 173.880 176.300 0.074 0.000 1.049 47 D CA -1.353 52.651 54.000 0.007 0.000 1.008 47 D CB 4.461 45.266 40.800 0.009 0.000 1.398 47 D HN 0.501 8.745 8.370 -0.022 0.113 0.513 48 F N 0.348 120.271 119.950 -0.044 0.000 2.902 48 F HA 0.279 nan 4.527 nan 0.000 0.368 48 F C -2.092 173.703 175.800 -0.008 0.000 1.202 48 F CA -1.048 56.935 58.000 -0.029 0.000 1.109 48 F CB 2.619 41.600 39.000 -0.033 0.000 1.418 48 F HN 0.043 8.422 8.300 0.132 0.000 0.527 49 D N 7.806 127.928 120.400 -0.464 0.000 2.264 49 D HA 0.029 nan 4.640 nan 0.000 0.250 49 D C -1.107 174.661 176.300 -0.887 0.000 1.113 49 D CA -1.639 52.103 54.000 -0.431 0.000 0.871 49 D CB 1.930 42.584 40.800 -0.244 0.000 1.167 49 D HN -0.364 7.768 8.370 -0.397 0.000 0.447 50 N N 4.780 123.131 118.700 -0.582 0.000 2.267 50 N HA -0.281 nan 4.740 nan 0.000 0.226 50 N C 1.264 176.609 175.510 -0.275 0.000 1.314 50 N CA 1.260 54.075 53.050 -0.392 0.000 0.887 50 N CB 0.830 39.320 38.487 0.005 0.000 1.120 50 N HN 0.261 8.494 8.380 -0.245 0.000 0.440 51 A N 2.534 125.263 122.820 -0.151 0.000 2.617 51 A HA -0.295 nan 4.320 nan 0.000 0.236 51 A C 0.129 177.635 177.584 -0.130 0.000 0.551 51 A CA 2.497 54.468 52.037 -0.110 0.000 1.144 51 A CB -1.366 17.582 19.000 -0.086 0.000 1.384 51 A HN 0.648 8.746 8.150 -0.087 0.000 0.694 52 K N -0.751 119.528 120.400 -0.202 0.000 2.348 52 K HA 0.225 nan 4.320 nan 0.000 0.194 52 K C 0.971 177.458 176.600 -0.189 0.000 1.052 52 K CA -1.180 55.009 56.287 -0.163 0.000 1.004 52 K CB 0.923 33.332 32.500 -0.151 0.000 0.873 52 K HN -0.123 7.986 8.250 -0.276 -0.024 0.523 53 G N -0.369 108.213 108.800 -0.363 0.000 2.642 53 G HA2 -0.396 nan 3.960 nan 0.000 0.231 53 G HA3 -0.396 nan 3.960 nan 0.000 0.231 53 G C -2.065 172.705 174.900 -0.217 0.000 1.338 53 G CA -0.598 44.313 45.100 -0.315 0.000 0.883 53 G HN -0.398 7.583 8.290 -0.515 0.000 0.570 54 L N 1.257 122.562 121.223 0.137 0.000 2.559 54 L HA -0.169 nan 4.340 nan 0.000 0.282 54 L C 0.277 177.157 176.870 0.016 0.000 1.232 54 L CA 0.938 55.861 54.840 0.140 0.000 0.885 54 L CB -0.661 41.479 42.059 0.135 0.000 1.131 54 L HN 0.118 8.500 8.230 0.254 0.000 0.498 55 N N 1.169 119.866 118.700 -0.005 0.000 3.039 55 N HA 0.259 nan 4.740 nan 0.000 0.257 55 N C -2.484 172.995 175.510 -0.053 0.000 1.497 55 N CA -0.720 52.309 53.050 -0.035 0.000 0.861 55 N CB 3.123 41.574 38.487 -0.060 0.000 1.479 55 N HN 0.423 8.812 8.380 0.016 0.000 0.547 56 V N -0.787 119.075 119.914 -0.086 0.000 2.577 56 V HA 0.327 nan 4.120 nan 0.000 0.303 56 V C -0.634 175.312 176.094 -0.248 0.000 1.042 56 V CA -0.910 61.283 62.300 -0.177 0.000 0.872 56 V CB 1.796 33.494 31.823 -0.209 0.000 0.998 56 V HN 0.193 8.342 8.190 -0.069 0.000 0.423 57 K N 5.406 125.651 120.400 -0.259 0.000 2.130 57 K HA 0.417 nan 4.320 nan 0.000 0.268 57 K C -1.212 175.111 176.600 -0.462 0.000 0.983 57 K CA -2.204 53.893 56.287 -0.316 0.000 0.893 57 K CB 1.763 34.109 32.500 -0.257 0.000 1.066 57 K HN 0.520 8.659 8.250 -0.185 0.000 0.450 58 H N 1.228 120.106 119.070 -0.319 0.000 2.495 58 H HA 0.463 nan 4.556 nan 0.000 0.348 58 H C -0.936 174.198 175.328 -0.323 0.000 1.113 58 H CA -0.850 55.083 56.048 -0.192 0.000 1.195 58 H CB 2.204 31.903 29.762 -0.106 0.000 1.521 58 H HN 0.218 8.344 8.280 -0.257 0.000 0.509 59 Y N 1.726 122.055 120.300 0.049 0.000 2.376 59 Y HA 0.139 nan 4.550 nan 0.000 0.340 59 Y C -1.413 174.498 175.900 0.018 0.000 0.965 59 Y CA -1.301 56.801 58.100 0.002 0.000 1.078 59 Y CB 3.231 41.648 38.460 -0.072 0.000 1.193 59 Y HN 0.667 8.995 8.280 0.255 0.104 0.452 60 K N 3.718 124.204 120.400 0.143 0.000 2.258 60 K HA 0.289 nan 4.320 nan 0.000 0.284 60 K C -0.751 175.890 176.600 0.069 0.000 1.051 60 K CA -0.873 55.471 56.287 0.094 0.000 0.923 60 K CB 1.029 33.553 32.500 0.041 0.000 1.046 60 K HN 0.354 8.679 8.250 0.125 0.000 0.474 61 I N 8.703 129.345 120.570 0.120 0.000 2.281 61 I HA 0.059 nan 4.170 nan 0.000 0.293 61 I C -0.947 175.255 176.117 0.142 0.000 1.085 61 I CA -0.346 61.036 61.300 0.136 0.000 1.257 61 I CB -0.224 37.914 38.000 0.230 0.000 1.430 61 I HN 0.574 8.774 8.210 0.170 0.112 0.489 62 R N 7.238 127.666 120.500 -0.120 0.000 2.490 62 R HA 0.163 nan 4.340 nan 0.000 0.278 62 R C -1.354 174.972 176.300 0.043 0.000 1.069 62 R CA -1.524 54.505 56.100 -0.117 0.000 1.080 62 R CB 1.081 31.163 30.300 -0.364 0.000 1.030 62 R HN -0.191 7.865 8.270 -0.356 0.000 0.491 63 K N 0.719 121.175 120.400 0.093 0.000 2.203 63 K HA 0.514 nan 4.320 nan 0.000 0.251 63 K C -0.963 175.664 176.600 0.046 0.000 0.944 63 K CA -1.177 55.095 56.287 -0.025 0.000 0.829 63 K CB 1.746 34.124 32.500 -0.203 0.000 1.125 63 K HN 0.047 8.345 8.250 0.080 0.000 0.430 64 L N 1.962 123.189 121.223 0.006 0.000 2.334 64 L HA 0.329 nan 4.340 nan 0.000 0.270 64 L C 1.333 178.176 176.870 -0.046 0.000 1.018 64 L CA -2.362 52.487 54.840 0.016 0.000 0.811 64 L CB 1.303 43.355 42.059 -0.011 0.000 1.271 64 L HN 0.704 8.883 8.230 -0.085 0.000 0.443 65 D N 1.679 122.064 120.400 -0.025 0.000 2.310 65 D HA -0.144 nan 4.640 nan 0.000 0.212 65 D C 0.403 176.681 176.300 -0.036 0.000 0.965 65 D CA 2.913 56.896 54.000 -0.029 0.000 0.879 65 D CB 0.086 40.877 40.800 -0.015 0.000 0.921 65 D HN 0.403 8.768 8.370 -0.010 0.000 0.510 66 S N -3.382 112.293 115.700 -0.042 0.000 2.555 66 S HA -0.094 nan 4.470 nan 0.000 0.230 66 S C 0.553 175.125 174.600 -0.047 0.000 0.978 66 S CA 0.036 58.211 58.200 -0.042 0.000 0.934 66 S CB 0.143 63.314 63.200 -0.048 0.000 0.766 66 S HN -0.505 7.755 8.310 -0.043 0.025 0.533 67 G N 1.248 110.003 108.800 -0.075 0.000 2.255 67 G HA2 -0.276 nan 3.960 nan 0.000 0.239 67 G HA3 -0.276 nan 3.960 nan 0.000 0.239 67 G C -1.286 173.538 174.900 -0.126 0.000 1.083 67 G CA -0.439 44.599 45.100 -0.103 0.000 0.826 67 G HN -0.254 7.786 8.290 -0.083 0.200 0.493 68 G N -1.781 106.922 108.800 -0.163 0.000 2.563 68 G HA2 0.694 nan 3.960 nan 0.000 0.302 68 G HA3 0.694 nan 3.960 nan 0.000 0.302 68 G C -3.072 171.785 174.900 -0.072 0.000 1.301 68 G CA -1.292 43.776 45.100 -0.053 0.000 0.965 68 G HN -0.808 7.385 8.290 -0.162 0.000 0.480 69 F N 0.008 120.104 119.950 0.243 0.000 2.507 69 F HA 0.961 nan 4.527 nan 0.000 0.327 69 F C -1.408 174.657 175.800 0.442 0.000 1.068 69 F CA -1.564 56.625 58.000 0.315 0.000 0.965 69 F CB 3.755 42.906 39.000 0.252 0.000 1.192 69 F HN 0.855 9.471 8.300 0.527 0.000 0.476 70 Y N -4.139 116.384 120.300 0.371 0.000 2.592 70 Y HA 0.512 nan 4.550 nan 0.000 0.334 70 Y C -2.348 173.710 175.900 0.263 0.000 1.136 70 Y CA -1.288 56.989 58.100 0.295 0.000 1.042 70 Y CB 1.818 40.349 38.460 0.118 0.000 1.325 70 Y HN 0.457 8.969 8.280 0.385 0.000 0.457 71 I N 0.342 121.062 120.570 0.250 0.000 3.172 71 I HA 0.042 nan 4.170 nan 0.000 0.278 71 I C 0.442 176.669 176.117 0.183 0.000 1.174 71 I CA 1.306 62.661 61.300 0.091 0.000 1.445 71 I CB 0.919 38.954 38.000 0.058 0.000 1.175 71 I HN 0.754 9.231 8.210 0.444 0.000 0.447 72 T N -3.255 111.510 114.554 0.351 0.000 2.978 72 T HA 0.180 nan 4.350 nan 0.000 0.248 72 T C 0.569 175.472 174.700 0.338 0.000 1.018 72 T CA -0.413 61.875 62.100 0.314 0.000 1.026 72 T CB 1.161 70.158 68.868 0.215 0.000 1.032 72 T HN 0.179 8.656 8.240 0.396 0.000 0.485 73 S N -0.680 115.179 115.700 0.264 0.000 1.418 73 S HA -0.188 nan 4.470 nan 0.000 0.249 73 S C 0.429 174.937 174.600 -0.153 0.000 0.734 73 S CA 2.367 60.461 58.200 -0.176 0.000 1.154 73 S CB -0.969 62.130 63.200 -0.168 0.000 1.302 73 S HN -0.314 8.189 8.310 0.322 0.000 0.500 74 R N 0.153 120.623 120.500 -0.051 0.000 2.062 74 R HA -0.211 nan 4.340 nan 0.000 0.229 74 R C -0.193 176.029 176.300 -0.131 0.000 1.128 74 R CA 2.266 58.326 56.100 -0.067 0.000 0.960 74 R CB 0.467 30.760 30.300 -0.012 0.000 0.855 74 R HN -0.290 7.899 8.270 0.022 0.095 0.432 75 T N 0.689 115.160 114.554 -0.138 0.000 2.743 75 T HA 0.278 nan 4.350 nan 0.000 0.292 75 T C -1.003 173.342 174.700 -0.592 0.000 0.972 75 T CA -0.484 61.385 62.100 -0.384 0.000 0.967 75 T CB -0.368 68.283 68.868 -0.361 0.000 0.926 75 T HN -0.272 7.953 8.240 -0.025 0.000 0.459 76 Q N 3.742 123.087 119.800 -0.758 0.000 2.387 76 Q HA 0.730 nan 4.340 nan 0.000 0.273 76 Q C -1.287 174.158 176.000 -0.925 0.000 1.089 76 Q CA -1.093 54.325 55.803 -0.641 0.000 0.824 76 Q CB 3.984 32.548 28.738 -0.289 0.000 1.367 76 Q HN 0.349 8.227 8.270 -0.653 0.000 0.443 77 F N -0.599 119.387 119.950 0.060 0.000 2.565 77 F HA 0.526 nan 4.527 nan 0.000 0.313 77 F C 0.255 176.150 175.800 0.159 0.000 1.091 77 F CA -1.622 56.410 58.000 0.054 0.000 0.915 77 F CB 3.673 42.691 39.000 0.030 0.000 1.208 77 F HN 0.608 8.946 8.300 0.064 0.000 0.453 78 S N 1.090 116.959 115.700 0.281 0.000 2.603 78 S HA -0.042 nan 4.470 nan 0.000 0.220 78 S C -0.386 174.428 174.600 0.356 0.000 0.967 78 S CA 1.260 59.612 58.200 0.254 0.000 0.920 78 S CB 0.310 63.599 63.200 0.147 0.000 0.773 78 S HN 0.253 8.948 8.310 0.243 -0.239 0.529 79 S N -0.355 115.566 115.700 0.368 0.000 2.543 79 S HA 0.108 nan 4.470 nan 0.000 0.273 79 S C -0.538 174.054 174.600 -0.014 0.000 1.152 79 S CA -1.464 56.853 58.200 0.195 0.000 0.910 79 S CB 1.342 64.628 63.200 0.144 0.000 1.105 79 S HN -0.885 7.567 8.310 0.412 0.105 0.465 80 L N 5.108 126.137 121.223 -0.323 0.000 2.156 80 L HA -0.227 nan 4.340 nan 0.000 0.208 80 L C 1.076 177.849 176.870 -0.162 0.000 1.095 80 L CA 2.900 57.498 54.840 -0.403 0.000 0.770 80 L CB -0.152 41.622 42.059 -0.475 0.000 0.914 80 L HN 0.676 8.673 8.230 -0.389 0.000 0.439 81 Q N -1.898 117.964 119.800 0.103 0.000 2.291 81 Q HA -0.318 nan 4.340 nan 0.000 0.205 81 Q C 2.101 178.090 176.000 -0.018 0.000 0.970 81 Q CA 2.741 58.664 55.803 0.200 0.000 0.876 81 Q CB -1.102 27.830 28.738 0.324 0.000 0.935 81 Q HN 0.131 8.469 8.270 0.113 0.000 0.455 82 Q N 0.222 119.997 119.800 -0.041 0.000 2.049 82 Q HA -0.179 nan 4.340 nan 0.000 0.198 82 Q C 2.301 178.122 176.000 -0.298 0.000 0.971 82 Q CA 2.601 58.375 55.803 -0.049 0.000 0.833 82 Q CB -0.506 28.292 28.738 0.100 0.000 0.896 82 Q HN 0.002 8.126 8.270 -0.005 0.143 0.434 83 L N -0.173 120.699 121.223 -0.586 0.000 2.013 83 L HA -0.450 nan 4.340 nan 0.000 0.212 83 L C 1.782 178.273 176.870 -0.633 0.000 1.073 83 L CA 3.437 57.595 54.840 -1.137 0.000 0.753 83 L CB -0.028 41.565 42.059 -0.777 0.000 0.890 83 L HN -0.522 7.494 8.230 -0.357 0.000 0.432 84 V N -1.662 117.916 119.914 -0.560 0.000 2.255 84 V HA -0.573 nan 4.120 nan 0.000 0.247 84 V C 1.858 177.701 176.094 -0.418 0.000 1.051 84 V CA 4.235 66.165 62.300 -0.618 0.000 1.018 84 V CB -0.939 30.310 31.823 -0.957 0.000 0.641 84 V HN -0.224 7.628 8.190 -0.563 0.000 0.445 85 A N -1.250 121.400 122.820 -0.282 0.000 1.917 85 A HA -0.378 nan 4.320 nan 0.000 0.219 85 A C 1.747 179.193 177.584 -0.231 0.000 1.182 85 A CA 3.061 54.988 52.037 -0.183 0.000 0.633 85 A CB -0.682 18.266 19.000 -0.087 0.000 0.819 85 A HN -0.384 7.612 8.150 -0.257 0.000 0.448 86 Y N -0.468 119.576 120.300 -0.427 0.000 2.109 86 Y HA -0.458 nan 4.550 nan 0.000 0.285 86 Y C 1.740 177.255 175.900 -0.641 0.000 1.131 86 Y CA 4.157 61.948 58.100 -0.515 0.000 1.121 86 Y CB 0.409 38.546 38.460 -0.539 0.000 0.987 86 Y HN -0.370 7.741 8.280 -0.246 0.021 0.495 87 Y N -3.828 116.348 120.300 -0.205 0.000 2.651 87 Y HA -0.315 nan 4.550 nan 0.000 0.296 87 Y C 2.464 178.144 175.900 -0.366 0.000 1.150 87 Y CA 2.526 60.456 58.100 -0.284 0.000 1.348 87 Y CB -1.046 37.220 38.460 -0.322 0.000 0.983 87 Y HN 0.020 8.070 8.280 -0.383 0.000 0.555 88 S N -0.169 115.364 115.700 -0.278 0.000 2.439 88 S HA -0.100 nan 4.470 nan 0.000 0.224 88 S C 1.461 175.907 174.600 -0.258 0.000 1.029 88 S CA 3.466 61.528 58.200 -0.230 0.000 0.946 88 S CB -0.260 62.830 63.200 -0.183 0.000 0.797 88 S HN -0.223 7.726 8.310 -0.316 0.171 0.504 89 K N 0.046 120.176 120.400 -0.451 0.000 2.186 89 K HA -0.040 nan 4.320 nan 0.000 0.202 89 K C -0.325 175.987 176.600 -0.481 0.000 1.052 89 K CA 0.133 56.129 56.287 -0.485 0.000 0.965 89 K CB 1.062 33.192 32.500 -0.617 0.000 0.746 89 K HN -0.564 7.239 8.250 -0.555 0.114 0.457 90 H N -3.865 115.035 119.070 -0.283 0.000 3.128 90 H HA 0.268 nan 4.556 nan 0.000 0.336 90 H C -1.096 174.144 175.328 -0.146 0.000 1.026 90 H CA -1.256 54.657 56.048 -0.226 0.000 1.376 90 H CB 1.061 30.665 29.762 -0.263 0.000 1.882 90 H HN -0.499 7.191 8.280 -0.982 0.000 0.479 91 A N 2.712 125.559 122.820 0.046 0.000 1.927 91 A HA -0.301 nan 4.320 nan 0.000 0.220 91 A C -0.066 177.652 177.584 0.223 0.000 1.185 91 A CA 2.065 54.161 52.037 0.099 0.000 0.639 91 A CB -0.026 18.974 19.000 0.000 0.000 0.820 91 A HN 0.478 8.623 8.150 -0.008 0.000 0.451 92 D N -4.482 116.024 120.400 0.176 0.000 2.745 92 D HA -0.320 nan 4.640 nan 0.000 0.225 92 D C 0.179 176.610 176.300 0.218 0.000 1.212 92 D CA 0.677 54.794 54.000 0.196 0.000 0.632 92 D CB -1.010 39.952 40.800 0.269 0.000 0.994 92 D HN 0.036 8.453 8.370 0.112 0.021 0.407 93 G N -3.801 105.076 108.800 0.128 0.000 2.391 93 G HA2 -0.367 nan 3.960 nan 0.000 0.204 93 G HA3 -0.367 nan 3.960 nan 0.000 0.204 93 G C -0.529 174.398 174.900 0.044 0.000 1.012 93 G CA -0.408 44.750 45.100 0.097 0.000 0.651 93 G HN -0.274 8.055 8.290 0.097 0.019 0.494 94 L N 0.893 122.092 121.223 -0.041 0.000 2.482 94 L HA -0.091 nan 4.340 nan 0.000 0.273 94 L C 1.529 178.414 176.870 0.025 0.000 1.228 94 L CA 0.530 55.260 54.840 -0.184 0.000 0.827 94 L CB 0.649 42.497 42.059 -0.352 0.000 1.099 94 L HN -0.330 7.759 8.230 0.029 0.158 0.494 95 C N -0.545 118.841 119.300 0.143 0.000 2.432 95 C HA -0.158 nan 4.460 nan 0.000 0.282 95 C C -1.089 174.006 174.990 0.174 0.000 1.388 95 C CA 0.643 59.761 59.018 0.167 0.000 1.777 95 C CB -0.046 27.812 27.740 0.196 0.000 1.882 95 C HN 0.166 8.530 8.230 0.223 0.000 0.520 96 H N -3.153 115.931 119.070 0.023 0.000 3.121 96 H HA 0.139 nan 4.556 nan 0.000 0.337 96 H C -2.046 173.272 175.328 -0.017 0.000 1.198 96 H CA -1.406 54.652 56.048 0.017 0.000 1.274 96 H CB 2.203 31.985 29.762 0.033 0.000 1.954 96 H HN -0.887 7.426 8.280 0.116 0.037 0.531 97 R N 3.627 124.055 120.500 -0.119 0.000 2.784 97 R HA 0.030 nan 4.340 nan 0.000 0.266 97 R C -1.250 175.106 176.300 0.092 0.000 1.044 97 R CA 0.169 56.251 56.100 -0.029 0.000 1.151 97 R CB 0.997 31.235 30.300 -0.103 0.000 1.037 97 R HN 0.343 8.328 8.270 -0.475 0.000 0.478 98 L N 1.008 122.198 121.223 -0.054 0.000 2.331 98 L HA 0.023 nan 4.340 nan 0.000 0.278 98 L C 0.418 177.351 176.870 0.104 0.000 1.106 98 L CA 0.325 55.118 54.840 -0.079 0.000 0.824 98 L CB 0.095 41.755 42.059 -0.665 0.000 1.142 98 L HN 0.372 8.416 8.230 -0.119 0.114 0.443 99 T N -1.063 113.643 114.554 0.253 0.000 3.043 99 T HA 0.154 nan 4.350 nan 0.000 0.272 99 T C -0.040 174.784 174.700 0.206 0.000 0.990 99 T CA -1.146 61.072 62.100 0.197 0.000 0.897 99 T CB 1.157 70.120 68.868 0.158 0.000 1.111 99 T HN 0.473 8.777 8.240 0.307 0.120 0.529 100 N N -0.092 118.781 118.700 0.287 0.000 2.635 100 N HA 0.044 nan 4.740 nan 0.000 0.260 100 N C -2.537 172.791 175.510 -0.304 0.000 1.078 100 N CA 0.741 53.820 53.050 0.047 0.000 1.012 100 N CB 2.781 41.280 38.487 0.020 0.000 1.677 100 N HN -0.768 7.952 8.380 0.568 0.000 0.514 101 V N 3.597 123.314 119.914 -0.329 0.000 2.432 101 V HA 0.151 nan 4.120 nan 0.000 0.271 101 V C 0.310 176.254 176.094 -0.250 0.000 1.046 101 V CA -1.045 60.944 62.300 -0.517 0.000 0.945 101 V CB -0.521 31.216 31.823 -0.145 0.000 0.992 101 V HN 0.121 8.237 8.190 -0.123 0.000 0.471 102 C N 9.821 128.953 119.300 -0.279 0.000 2.523 102 C HA 0.094 nan 4.460 nan 0.000 0.406 102 C C -0.607 174.437 174.990 0.090 0.000 1.449 102 C CA -1.688 57.266 59.018 -0.106 0.000 1.588 102 C CB -0.491 27.113 27.740 -0.227 0.000 2.514 102 C HN 0.241 8.182 8.230 -0.482 0.000 0.606 103 P HA -0.056 nan 4.420 nan 0.000 0.264 103 P C -1.824 175.551 177.300 0.125 0.000 1.193 103 P CA 0.720 63.865 63.100 0.074 0.000 0.763 103 P CB 0.456 32.175 31.700 0.032 0.000 0.810 104 T N 0.000 114.596 114.554 0.069 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.101 62.100 0.001 0.000 1.349 104 T CB 0.000 68.887 68.868 0.032 0.000 0.612 104 T HN 0.000 8.265 8.240 0.042 0.000 0.658