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 3o62_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.587 177.584 0.005 0.000 1.274 14 A CA 0.000 52.040 52.037 0.005 0.000 0.836 14 A CB 0.000 19.004 19.000 0.007 0.000 0.831 15 K N 1.040 121.443 120.400 0.005 0.000 2.397 15 K HA 0.673 4.996 4.320 0.005 0.000 0.253 15 K C 0.068 176.672 176.600 0.007 0.000 0.932 15 K CA 0.250 56.540 56.287 0.005 0.000 0.795 15 K CB 1.370 33.871 32.500 0.003 0.000 1.159 15 K HN 1.011 nan 8.250 nan 0.000 0.424 16 T N 1.342 115.902 114.554 0.010 0.000 2.902 16 T HA 0.101 4.454 4.350 0.005 0.000 0.301 16 T C 1.017 175.723 174.700 0.011 0.000 1.012 16 T CA -0.205 61.903 62.100 0.013 0.000 1.151 16 T CB 0.767 69.645 68.868 0.018 0.000 0.946 16 T HN 0.642 nan 8.240 nan 0.000 0.542 17 R N 1.927 122.433 120.500 0.010 0.000 2.200 17 R HA -0.096 4.247 4.340 0.005 0.000 0.234 17 R C 2.586 178.893 176.300 0.012 0.000 1.127 17 R CA 1.357 57.460 56.100 0.004 0.000 0.989 17 R CB -0.364 29.933 30.300 -0.005 0.000 0.869 17 R HN 0.695 nan 8.270 nan 0.000 0.459 18 S N 0.409 116.124 115.700 0.024 0.000 2.355 18 S HA -0.123 4.350 4.470 0.005 0.000 0.222 18 S C 2.049 176.663 174.600 0.024 0.000 1.031 18 S CA 1.593 59.814 58.200 0.036 0.000 0.993 18 S CB -0.103 63.131 63.200 0.056 0.000 0.859 18 S HN 0.490 nan 8.310 nan 0.000 0.453 19 S N 1.841 117.553 115.700 0.019 0.000 2.447 19 S HA 0.010 4.483 4.470 0.005 0.000 0.233 19 S C 1.559 176.161 174.600 0.004 0.000 1.006 19 S CA 0.507 58.714 58.200 0.011 0.000 0.957 19 S CB -0.329 62.877 63.200 0.011 0.000 0.773 19 S HN 0.366 nan 8.310 nan 0.000 0.507 20 R N 0.791 121.292 120.500 0.002 0.000 2.339 20 R HA 0.269 4.613 4.340 0.005 0.000 0.199 20 R C 1.513 177.809 176.300 -0.007 0.000 1.018 20 R CA 0.781 56.879 56.100 -0.003 0.000 1.036 20 R CB -0.149 30.148 30.300 -0.005 0.000 0.899 20 R HN 0.583 nan 8.270 nan 0.000 0.473 21 A N -0.729 122.087 122.820 -0.006 0.000 2.551 21 A HA 0.332 4.655 4.320 0.005 0.000 0.252 21 A C 0.967 178.540 177.584 -0.019 0.000 1.199 21 A CA 0.281 52.309 52.037 -0.015 0.000 0.972 21 A CB 0.653 19.644 19.000 -0.015 0.000 1.153 21 A HN 0.236 nan 8.150 nan 0.000 0.559 22 G N 0.148 108.942 108.800 -0.009 0.000 2.272 22 G HA2 -0.200 3.764 3.960 0.005 0.000 0.280 22 G HA3 -0.200 3.764 3.960 0.005 0.000 0.280 22 G C -0.140 174.755 174.900 -0.010 0.000 1.067 22 G CA 0.660 45.754 45.100 -0.010 0.000 0.902 22 G HN 0.539 nan 8.290 nan 0.000 0.500 23 L N -1.043 120.184 121.223 0.006 0.000 2.330 23 L HA 0.495 4.839 4.340 0.005 0.000 0.271 23 L C 1.210 178.114 176.870 0.056 0.000 1.013 23 L CA -1.268 53.582 54.840 0.017 0.000 0.816 23 L CB 1.571 43.650 42.059 0.032 0.000 1.287 23 L HN -0.026 nan 8.230 nan 0.000 0.435 24 Q N 0.630 120.476 119.800 0.077 0.000 2.376 24 Q HA 0.199 4.542 4.340 0.005 0.000 0.206 24 Q C -0.170 176.010 176.000 0.299 0.000 0.921 24 Q CA 0.558 56.450 55.803 0.148 0.000 0.911 24 Q CB 0.222 29.038 28.738 0.129 0.000 1.032 24 Q HN 0.323 nan 8.270 nan 0.000 0.510 25 F N 3.166 123.121 119.950 0.008 0.000 2.429 25 F HA 0.216 4.746 4.527 0.004 0.000 0.348 25 F C -1.670 174.138 175.800 0.013 0.000 1.109 25 F CA -3.136 54.870 58.000 0.011 0.000 1.232 25 F CB 0.421 39.430 39.000 0.014 0.000 1.157 25 F HN -0.124 nan 8.300 nan 0.000 0.564 26 P HA 0.063 nan 4.420 nan 0.000 0.271 26 P C 0.690 178.026 177.300 0.061 0.000 1.380 26 P CA 0.230 63.352 63.100 0.037 0.000 0.992 26 P CB 0.684 32.368 31.700 -0.028 0.000 1.230 27 V N 3.907 123.865 119.914 0.074 0.000 2.490 27 V HA -0.166 3.957 4.120 0.005 0.000 0.250 27 V C 2.636 178.774 176.094 0.074 0.000 1.061 27 V CA 2.707 65.050 62.300 0.071 0.000 1.064 27 V CB -1.296 30.557 31.823 0.049 0.000 0.670 27 V HN 0.568 nan 8.190 nan 0.000 0.461 28 G N -0.195 108.644 108.800 0.065 0.000 2.402 28 G HA2 -0.285 3.678 3.960 0.005 0.000 0.216 28 G HA3 -0.285 3.678 3.960 0.005 0.000 0.216 28 G C 1.631 176.592 174.900 0.102 0.000 1.162 28 G CA 0.873 46.027 45.100 0.089 0.000 0.777 28 G HN 0.432 nan 8.290 nan 0.000 0.539 29 R N 0.264 120.798 120.500 0.057 0.000 2.080 29 R HA -0.080 4.263 4.340 0.005 0.000 0.236 29 R C 2.615 178.942 176.300 0.045 0.000 1.137 29 R CA 1.857 57.977 56.100 0.033 0.000 0.943 29 R CB -0.907 29.391 30.300 -0.005 0.000 0.846 29 R HN 0.193 nan 8.270 nan 0.000 0.431 30 V N 0.296 120.245 119.914 0.058 0.000 2.332 30 V HA -0.278 3.845 4.120 0.005 0.000 0.248 30 V C 2.247 178.401 176.094 0.099 0.000 1.055 30 V CA 2.346 64.685 62.300 0.065 0.000 1.038 30 V CB -0.874 30.996 31.823 0.078 0.000 0.651 30 V HN 0.517 nan 8.190 nan 0.000 0.450 31 H N 0.416 119.499 119.070 0.021 0.000 2.352 31 H HA -0.152 4.406 4.556 0.003 0.000 0.299 31 H C 2.459 177.804 175.328 0.028 0.000 1.097 31 H CA 2.269 58.331 56.048 0.024 0.000 1.311 31 H CB -0.126 29.651 29.762 0.025 0.000 1.377 31 H HN 0.248 nan 8.280 nan 0.000 0.504 32 R N -0.067 120.426 120.500 -0.011 0.000 2.073 32 R HA -0.041 4.302 4.340 0.005 0.000 0.229 32 R C 2.267 178.552 176.300 -0.025 0.000 1.120 32 R CA 1.159 57.224 56.100 -0.059 0.000 0.967 32 R CB -0.308 29.989 30.300 -0.005 0.000 0.862 32 R HN 0.387 nan 8.270 nan 0.000 0.436 33 L N 0.935 122.167 121.223 0.014 0.000 2.362 33 L HA -0.122 4.221 4.340 0.005 0.000 0.219 33 L C 1.989 178.917 176.870 0.096 0.000 1.134 33 L CA 0.725 55.594 54.840 0.047 0.000 0.807 33 L CB -0.004 42.078 42.059 0.037 0.000 0.927 33 L HN 0.284 nan 8.230 nan 0.000 0.447 34 L N -1.452 119.801 121.223 0.050 0.000 2.446 34 L HA -0.035 4.308 4.340 0.005 0.000 0.219 34 L C 2.509 179.472 176.870 0.155 0.000 1.116 34 L CA 0.393 55.288 54.840 0.093 0.000 0.844 34 L CB -0.175 41.880 42.059 -0.007 0.000 0.970 34 L HN 0.151 nan 8.230 nan 0.000 0.457 35 R N 0.274 120.791 120.500 0.028 0.000 2.057 35 R HA -0.020 4.323 4.340 0.005 0.000 0.224 35 R C 1.249 177.564 176.300 0.025 0.000 1.136 35 R CA 0.652 56.750 56.100 -0.003 0.000 0.968 35 R CB -0.113 30.135 30.300 -0.088 0.000 0.863 35 R HN 0.102 nan 8.270 nan 0.000 0.433 36 K N 0.786 121.203 120.400 0.027 0.000 3.077 36 K HA 0.033 4.356 4.320 0.005 0.000 0.269 36 K C 0.488 177.105 176.600 0.030 0.000 0.973 36 K CA 0.188 56.486 56.287 0.018 0.000 1.162 36 K CB 0.411 32.919 32.500 0.014 0.000 1.079 36 K HN 0.362 nan 8.250 nan 0.000 0.456 37 G N -0.091 108.720 108.800 0.018 0.000 3.873 37 G HA2 -0.033 3.931 3.960 0.005 0.000 0.232 37 G HA3 -0.033 3.931 3.960 0.005 0.000 0.232 37 G C -0.136 174.476 174.900 -0.480 0.000 1.097 37 G CA -0.543 44.442 45.100 -0.192 0.000 0.889 37 G HN 0.460 nan 8.290 nan 0.000 0.532 38 N N -0.527 118.053 118.700 -0.199 0.000 2.727 38 N HA -0.270 4.474 4.740 0.005 0.000 0.249 38 N C 0.698 176.093 175.510 -0.192 0.000 1.048 38 N CA 0.473 53.426 53.050 -0.160 0.000 0.714 38 N CB -0.937 37.459 38.487 -0.152 0.000 0.959 38 N HN 0.468 nan 8.380 nan 0.000 0.544 39 Y N -0.264 120.031 120.300 -0.010 0.000 2.220 39 Y HA 0.151 4.704 4.550 0.004 0.000 0.291 39 Y C 1.535 177.432 175.900 -0.005 0.000 1.129 39 Y CA 1.401 59.498 58.100 -0.005 0.000 1.161 39 Y CB 0.310 38.769 38.460 -0.002 0.000 0.997 39 Y HN 0.405 nan 8.280 nan 0.000 0.522 40 A N -1.150 121.753 122.820 0.138 0.000 2.609 40 A HA 0.391 4.714 4.320 0.005 0.000 0.291 40 A C 0.616 178.226 177.584 0.043 0.000 1.096 40 A CA -0.618 51.462 52.037 0.072 0.000 0.684 40 A CB 0.861 19.903 19.000 0.070 0.000 1.282 40 A HN -0.012 nan 8.150 nan 0.000 0.412 41 E N -0.168 120.048 120.200 0.027 0.000 2.130 41 E HA -0.141 4.212 4.350 0.005 0.000 0.196 41 E C 0.328 176.940 176.600 0.021 0.000 0.998 41 E CA 1.294 57.704 56.400 0.017 0.000 0.806 41 E CB 0.102 29.810 29.700 0.013 0.000 0.738 41 E HN 0.431 nan 8.360 nan 0.000 0.459 42 R N -0.369 120.149 120.500 0.029 0.000 2.510 42 R HA 0.271 4.614 4.340 0.005 0.000 0.294 42 R C -1.266 175.062 176.300 0.046 0.000 1.056 42 R CA -0.314 55.806 56.100 0.033 0.000 0.918 42 R CB 1.802 32.120 30.300 0.030 0.000 1.187 42 R HN -0.196 nan 8.270 nan 0.000 0.437 43 V N 2.860 122.807 119.914 0.054 0.000 2.686 43 V HA 0.509 4.632 4.120 0.005 0.000 0.295 43 V C 1.193 177.360 176.094 0.121 0.000 1.057 43 V CA -0.420 61.928 62.300 0.080 0.000 1.012 43 V CB 1.562 33.421 31.823 0.059 0.000 1.006 43 V HN 0.908 nan 8.190 nan 0.000 0.477 44 G N 1.766 110.629 108.800 0.105 0.000 2.588 44 G HA2 0.451 4.414 3.960 0.005 0.000 0.278 44 G HA3 0.451 4.414 3.960 0.005 0.000 0.278 44 G C 0.797 175.756 174.900 0.098 0.000 1.307 44 G CA 0.159 45.309 45.100 0.084 0.000 1.016 44 G HN 1.010 nan 8.290 nan 0.000 0.503 45 A N -1.366 121.467 122.820 0.022 0.000 2.035 45 A HA 0.390 4.713 4.320 0.005 0.000 0.208 45 A C 2.221 179.770 177.584 -0.059 0.000 1.206 45 A CA 1.445 53.441 52.037 -0.069 0.000 0.773 45 A CB -0.052 18.915 19.000 -0.056 0.000 0.878 45 A HN 0.938 nan 8.150 nan 0.000 0.469 46 G N -0.817 107.983 108.800 0.001 0.000 2.662 46 G HA2 0.280 4.243 3.960 0.005 0.000 0.212 46 G HA3 0.280 4.243 3.960 0.005 0.000 0.212 46 G C 1.522 176.471 174.900 0.082 0.000 1.141 46 G CA 1.033 46.154 45.100 0.035 0.000 0.797 46 G HN 0.599 nan 8.290 nan 0.000 0.531 47 A N 2.135 124.993 122.820 0.064 0.000 1.877 47 A HA 0.035 4.358 4.320 0.005 0.000 0.216 47 A C 0.853 178.500 177.584 0.105 0.000 1.186 47 A CA 1.829 53.909 52.037 0.071 0.000 0.620 47 A CB -1.080 17.937 19.000 0.029 0.000 0.822 47 A HN 0.363 nan 8.150 nan 0.000 0.443 48 P HA -0.074 nan 4.420 nan 0.000 0.222 48 P C 1.480 178.840 177.300 0.100 0.000 1.147 48 P CA 1.321 64.490 63.100 0.115 0.000 0.790 48 P CB -0.160 31.634 31.700 0.156 0.000 0.780 49 V N -0.985 118.980 119.914 0.084 0.000 2.273 49 V HA -0.222 3.902 4.120 0.005 0.000 0.242 49 V C 2.561 178.713 176.094 0.096 0.000 1.035 49 V CA 1.420 63.762 62.300 0.070 0.000 1.013 49 V CB -1.644 30.203 31.823 0.041 0.000 0.652 49 V HN -0.066 nan 8.190 nan 0.000 0.452 50 Y N 0.708 121.013 120.300 0.010 0.000 2.040 50 Y HA -0.325 4.228 4.550 0.004 0.000 0.275 50 Y C 2.364 178.276 175.900 0.020 0.000 1.171 50 Y CA 2.238 60.343 58.100 0.007 0.000 1.123 50 Y CB -0.526 37.934 38.460 0.001 0.000 0.963 50 Y HN 0.176 nan 8.280 nan 0.000 0.493 51 L N 0.415 121.832 121.223 0.324 0.000 2.012 51 L HA -0.151 4.192 4.340 0.005 0.000 0.210 51 L C 2.483 179.451 176.870 0.164 0.000 1.073 51 L CA 2.258 57.231 54.840 0.221 0.000 0.748 51 L CB -1.402 40.734 42.059 0.127 0.000 0.891 51 L HN 0.276 nan 8.230 nan 0.000 0.431 52 A N -0.760 122.152 122.820 0.152 0.000 2.032 52 A HA -0.183 4.140 4.320 0.005 0.000 0.221 52 A C 2.383 180.065 177.584 0.163 0.000 1.165 52 A CA 2.009 54.166 52.037 0.200 0.000 0.645 52 A CB -1.051 18.053 19.000 0.173 0.000 0.807 52 A HN 0.618 nan 8.150 nan 0.000 0.453 53 A N -0.748 122.100 122.820 0.046 0.000 1.898 53 A HA 0.149 4.472 4.320 0.005 0.000 0.214 53 A C 2.179 179.738 177.584 -0.041 0.000 1.183 53 A CA 1.316 53.319 52.037 -0.057 0.000 0.622 53 A CB -0.840 18.076 19.000 -0.139 0.000 0.824 53 A HN 0.380 nan 8.150 nan 0.000 0.444 54 V N 0.601 120.524 119.914 0.016 0.000 2.252 54 V HA -0.332 3.791 4.120 0.005 0.000 0.249 54 V C 2.588 178.742 176.094 0.100 0.000 1.056 54 V CA 2.252 64.608 62.300 0.093 0.000 1.022 54 V CB -1.112 30.806 31.823 0.159 0.000 0.641 54 V HN 0.561 nan 8.190 nan 0.000 0.445 55 L N -0.134 121.154 121.223 0.109 0.000 1.989 55 L HA -0.259 4.084 4.340 0.005 0.000 0.211 55 L C 2.650 179.450 176.870 -0.116 0.000 1.071 55 L CA 2.324 57.254 54.840 0.151 0.000 0.749 55 L CB -0.744 41.542 42.059 0.379 0.000 0.890 55 L HN 0.449 nan 8.230 nan 0.000 0.431 56 E N -0.353 119.535 120.200 -0.519 0.000 2.049 56 E HA -0.338 4.015 4.350 0.005 0.000 0.198 56 E C 2.244 178.573 176.600 -0.453 0.000 1.007 56 E CA 1.967 57.719 56.400 -1.081 0.000 0.809 56 E CB -0.368 28.870 29.700 -0.770 0.000 0.749 56 E HN 0.426 nan 8.360 nan 0.000 0.450 57 Y N 1.146 121.269 120.300 -0.294 0.000 2.081 57 Y HA -0.258 4.295 4.550 0.005 0.000 0.280 57 Y C 1.997 177.820 175.900 -0.128 0.000 1.163 57 Y CA 2.107 60.100 58.100 -0.178 0.000 1.135 57 Y CB -0.605 37.780 38.460 -0.125 0.000 0.970 57 Y HN 0.084 nan 8.280 nan 0.000 0.498 58 L N -0.659 120.350 121.223 -0.358 0.000 2.046 58 L HA -0.257 4.086 4.340 0.005 0.000 0.208 58 L C 2.350 179.054 176.870 -0.276 0.000 1.077 58 L CA 1.908 56.514 54.840 -0.390 0.000 0.747 58 L CB -1.024 40.965 42.059 -0.118 0.000 0.896 58 L HN 0.270 nan 8.230 nan 0.000 0.432 59 T N -0.061 114.388 114.554 -0.175 0.000 2.622 59 T HA -0.246 4.107 4.350 0.005 0.000 0.266 59 T C 2.022 176.644 174.700 -0.130 0.000 1.047 59 T CA 1.473 63.525 62.100 -0.080 0.000 1.159 59 T CB -0.463 68.413 68.868 0.013 0.000 0.863 59 T HN 0.449 nan 8.240 nan 0.000 0.422 60 A N 1.454 124.155 122.820 -0.200 0.000 1.902 60 A HA -0.138 4.185 4.320 0.005 0.000 0.217 60 A C 2.249 179.723 177.584 -0.184 0.000 1.181 60 A CA 2.069 54.011 52.037 -0.159 0.000 0.623 60 A CB -0.732 18.181 19.000 -0.145 0.000 0.818 60 A HN 0.498 nan 8.150 nan 0.000 0.443 61 E N 0.555 120.550 120.200 -0.342 0.000 2.070 61 E HA -0.192 4.161 4.350 0.005 0.000 0.197 61 E C 1.698 178.185 176.600 -0.188 0.000 1.004 61 E CA 1.866 58.055 56.400 -0.352 0.000 0.805 61 E CB -0.409 28.875 29.700 -0.693 0.000 0.744 61 E HN 0.659 nan 8.360 nan 0.000 0.451 62 I N -0.019 120.455 120.570 -0.159 0.000 2.110 62 I HA -0.276 3.897 4.170 0.005 0.000 0.236 62 I C 2.483 178.568 176.117 -0.053 0.000 1.068 62 I CA 1.071 62.322 61.300 -0.082 0.000 1.333 62 I CB -0.520 37.447 38.000 -0.054 0.000 1.054 62 I HN 0.133 nan 8.210 nan 0.000 0.402 63 L N 0.653 121.848 121.223 -0.047 0.000 2.085 63 L HA -0.305 4.039 4.340 0.005 0.000 0.218 63 L C 2.627 179.478 176.870 -0.031 0.000 1.080 63 L CA 1.693 56.518 54.840 -0.025 0.000 0.776 63 L CB -0.644 41.403 42.059 -0.020 0.000 0.891 63 L HN 0.332 nan 8.230 nan 0.000 0.437 64 E N 0.612 120.784 120.200 -0.047 0.000 2.038 64 E HA -0.223 4.130 4.350 0.005 0.000 0.195 64 E C 2.052 178.632 176.600 -0.033 0.000 1.000 64 E CA 1.661 58.037 56.400 -0.039 0.000 0.803 64 E CB -0.312 29.361 29.700 -0.045 0.000 0.750 64 E HN 0.446 nan 8.360 nan 0.000 0.448 65 L N -0.256 120.946 121.223 -0.034 0.000 2.217 65 L HA 0.047 4.390 4.340 0.005 0.000 0.211 65 L C 2.421 179.279 176.870 -0.018 0.000 1.107 65 L CA 0.787 55.612 54.840 -0.025 0.000 0.783 65 L CB -0.426 41.619 42.059 -0.023 0.000 0.919 65 L HN 0.197 nan 8.230 nan 0.000 0.442 66 A N 0.545 123.357 122.820 -0.013 0.000 1.872 66 A HA -0.047 4.276 4.320 0.005 0.000 0.214 66 A C 2.445 180.008 177.584 -0.035 0.000 1.187 66 A CA 1.493 53.533 52.037 0.005 0.000 0.614 66 A CB -1.281 17.735 19.000 0.027 0.000 0.826 66 A HN 0.379 nan 8.150 nan 0.000 0.442 67 G N 0.543 109.319 108.800 -0.039 0.000 2.491 67 G HA2 -0.346 3.617 3.960 0.005 0.000 0.218 67 G HA3 -0.346 3.617 3.960 0.005 0.000 0.218 67 G C 1.359 176.206 174.900 -0.089 0.000 1.180 67 G CA 1.282 46.346 45.100 -0.060 0.000 0.774 67 G HN 0.543 nan 8.290 nan 0.000 0.562 68 N N 1.483 120.144 118.700 -0.065 0.000 2.104 68 N HA -0.108 4.635 4.740 0.005 0.000 0.190 68 N C 2.436 177.894 175.510 -0.087 0.000 1.024 68 N CA 1.456 54.469 53.050 -0.063 0.000 0.853 68 N CB -0.729 37.734 38.487 -0.039 0.000 1.008 68 N HN 0.361 nan 8.380 nan 0.000 0.424 69 A N 1.105 123.870 122.820 -0.091 0.000 1.877 69 A HA 0.012 4.335 4.320 0.005 0.000 0.216 69 A C 2.373 179.797 177.584 -0.268 0.000 1.186 69 A CA 2.111 54.089 52.037 -0.099 0.000 0.620 69 A CB -0.990 17.997 19.000 -0.021 0.000 0.822 69 A HN 0.329 nan 8.150 nan 0.000 0.443 70 A N -0.627 121.898 122.820 -0.492 0.000 2.019 70 A HA -0.141 4.182 4.320 0.005 0.000 0.219 70 A C 2.236 179.599 177.584 -0.368 0.000 1.164 70 A CA 1.570 53.086 52.037 -0.868 0.000 0.644 70 A CB -0.384 18.235 19.000 -0.636 0.000 0.805 70 A HN 0.574 nan 8.150 nan 0.000 0.449 71 R N -0.529 119.846 120.500 -0.207 0.000 2.080 71 R HA -0.033 4.310 4.340 0.005 0.000 0.222 71 R C 1.436 177.686 176.300 -0.083 0.000 1.107 71 R CA 1.099 57.131 56.100 -0.113 0.000 0.980 71 R CB -0.259 29.995 30.300 -0.077 0.000 0.879 71 R HN 0.440 nan 8.270 nan 0.000 0.439 72 D N 0.631 120.982 120.400 -0.080 0.000 2.182 72 D HA -0.123 4.521 4.640 0.005 0.000 0.201 72 D C 0.899 177.179 176.300 -0.032 0.000 0.986 72 D CA 1.054 55.027 54.000 -0.045 0.000 0.847 72 D CB -0.134 40.646 40.800 -0.034 0.000 0.942 72 D HN 0.198 nan 8.370 nan 0.000 0.467 73 N N 0.602 119.274 118.700 -0.047 0.000 2.322 73 N HA 0.004 4.747 4.740 0.005 0.000 0.194 73 N C -0.314 175.198 175.510 0.003 0.000 1.126 73 N CA 0.093 53.144 53.050 0.001 0.000 0.845 73 N CB 0.589 39.115 38.487 0.065 0.000 0.976 73 N HN 0.185 nan 8.380 nan 0.000 0.475 74 K N 0.280 120.665 120.400 -0.026 0.000 3.181 74 K HA -0.163 4.160 4.320 0.005 0.000 0.269 74 K C -0.657 175.941 176.600 -0.004 0.000 1.097 74 K CA 0.756 57.035 56.287 -0.014 0.000 0.783 74 K CB -1.165 31.334 32.500 -0.000 0.000 1.267 74 K HN 0.238 nan 8.250 nan 0.000 0.484 75 K N -1.207 119.179 120.400 -0.024 0.000 2.480 75 K HA 0.363 4.686 4.320 0.005 0.000 0.258 75 K C 0.656 177.246 176.600 -0.017 0.000 0.990 75 K CA -0.816 55.474 56.287 0.005 0.000 0.857 75 K CB 1.705 34.251 32.500 0.077 0.000 1.384 75 K HN -0.023 nan 8.250 nan 0.000 0.446 76 T N 0.562 115.122 114.554 0.011 0.000 2.837 76 T HA 0.060 4.413 4.350 0.005 0.000 0.248 76 T C 0.361 175.073 174.700 0.021 0.000 1.033 76 T CA 0.712 62.816 62.100 0.006 0.000 1.150 76 T CB 0.047 68.922 68.868 0.012 0.000 0.865 76 T HN 0.277 nan 8.240 nan 0.000 0.425 77 R N 1.304 121.836 120.500 0.053 0.000 2.298 77 R HA 0.401 4.744 4.340 0.005 0.000 0.310 77 R C -0.565 175.827 176.300 0.154 0.000 1.068 77 R CA -0.233 55.912 56.100 0.074 0.000 0.957 77 R CB 0.588 30.924 30.300 0.060 0.000 1.003 77 R HN 0.337 nan 8.270 nan 0.000 0.454 78 I N 5.637 126.297 120.570 0.150 0.000 2.505 78 I HA 0.002 4.175 4.170 0.005 0.000 0.287 78 I C 0.556 176.798 176.117 0.209 0.000 1.104 78 I CA 0.005 61.481 61.300 0.294 0.000 1.387 78 I CB 0.139 38.229 38.000 0.151 0.000 1.404 78 I HN 0.472 nan 8.210 nan 0.000 0.528 79 I N 5.348 125.994 120.570 0.127 0.000 2.947 79 I HA 0.521 4.694 4.170 0.005 0.000 0.314 79 I C -2.028 173.971 176.117 -0.196 0.000 1.028 79 I CA -2.190 59.015 61.300 -0.158 0.000 1.077 79 I CB -0.016 37.829 38.000 -0.258 0.000 1.274 79 I HN 0.207 nan 8.210 nan 0.000 0.485 80 P HA -0.280 nan 4.420 nan 0.000 0.218 80 P C 1.569 178.808 177.300 -0.102 0.000 1.165 80 P CA 1.881 64.929 63.100 -0.086 0.000 0.922 80 P CB -0.091 31.565 31.700 -0.072 0.000 0.794 81 R N -0.581 119.814 120.500 -0.175 0.000 2.119 81 R HA -0.221 4.122 4.340 0.005 0.000 0.246 81 R C 2.210 178.487 176.300 -0.040 0.000 1.146 81 R CA 2.026 58.051 56.100 -0.125 0.000 0.962 81 R CB -1.630 28.577 30.300 -0.156 0.000 0.863 81 R HN 0.417 nan 8.270 nan 0.000 0.442 82 H N -0.614 118.455 119.070 -0.002 0.000 2.353 82 H HA -0.069 4.490 4.556 0.005 0.000 0.300 82 H C 2.027 177.352 175.328 -0.005 0.000 1.090 82 H CA 1.411 57.457 56.048 -0.003 0.000 1.327 82 H CB -0.097 29.663 29.762 -0.003 0.000 1.383 82 H HN 0.134 nan 8.280 nan 0.000 0.508 83 L N 0.333 121.617 121.223 0.102 0.000 2.083 83 L HA -0.224 4.119 4.340 0.005 0.000 0.209 83 L C 2.694 179.583 176.870 0.032 0.000 1.083 83 L CA 1.262 56.133 54.840 0.051 0.000 0.752 83 L CB -0.254 41.822 42.059 0.028 0.000 0.899 83 L HN 0.274 nan 8.230 nan 0.000 0.433 84 Q N 0.434 120.248 119.800 0.023 0.000 2.049 84 Q HA -0.150 4.193 4.340 0.005 0.000 0.198 84 Q C 2.215 178.229 176.000 0.023 0.000 0.971 84 Q CA 1.489 57.301 55.803 0.015 0.000 0.833 84 Q CB -0.250 28.490 28.738 0.004 0.000 0.896 84 Q HN 0.405 nan 8.270 nan 0.000 0.434 85 L N 0.051 121.296 121.223 0.038 0.000 2.127 85 L HA -0.221 4.123 4.340 0.005 0.000 0.211 85 L C 2.251 179.140 176.870 0.032 0.000 1.089 85 L CA 0.981 55.846 54.840 0.041 0.000 0.757 85 L CB -0.627 41.472 42.059 0.067 0.000 0.899 85 L HN 0.367 nan 8.230 nan 0.000 0.434 86 A N -0.369 122.471 122.820 0.034 0.000 1.823 86 A HA -0.128 4.195 4.320 0.005 0.000 0.214 86 A C 2.260 179.849 177.584 0.010 0.000 1.225 86 A CA 1.442 53.490 52.037 0.018 0.000 0.604 86 A CB -0.996 18.014 19.000 0.017 0.000 0.878 86 A HN 0.069 nan 8.150 nan 0.000 0.450 87 V N 0.693 120.612 119.914 0.009 0.000 2.250 87 V HA -0.315 3.808 4.120 0.005 0.000 0.250 87 V C 2.801 178.899 176.094 0.006 0.000 1.060 87 V CA 2.427 64.729 62.300 0.004 0.000 1.030 87 V CB -0.881 30.944 31.823 0.004 0.000 0.643 87 V HN 0.464 nan 8.190 nan 0.000 0.445 88 R N -0.175 120.330 120.500 0.008 0.000 2.115 88 R HA -0.024 4.319 4.340 0.005 0.000 0.226 88 R C 1.998 178.303 176.300 0.008 0.000 1.100 88 R CA 0.848 56.953 56.100 0.008 0.000 0.980 88 R CB -0.934 29.371 30.300 0.008 0.000 0.875 88 R HN 0.544 nan 8.270 nan 0.000 0.445 89 N N 1.132 119.837 118.700 0.009 0.000 2.300 89 N HA -0.101 4.642 4.740 0.005 0.000 0.179 89 N C 0.110 175.624 175.510 0.006 0.000 1.016 89 N CA 0.478 53.532 53.050 0.008 0.000 0.876 89 N CB -0.177 38.315 38.487 0.009 0.000 0.979 89 N HN 0.202 nan 8.380 nan 0.000 0.432 90 D N 0.833 121.236 120.400 0.005 0.000 2.414 90 D HA -0.010 4.634 4.640 0.005 0.000 0.242 90 D C 1.155 177.459 176.300 0.006 0.000 1.129 90 D CA 0.090 54.092 54.000 0.004 0.000 0.885 90 D CB 1.080 41.880 40.800 -0.001 0.000 1.198 90 D HN -0.071 nan 8.370 nan 0.000 0.437 91 E N 2.240 122.445 120.200 0.007 0.000 2.006 91 E HA -0.149 4.204 4.350 0.005 0.000 0.192 91 E C 1.526 178.133 176.600 0.011 0.000 0.993 91 E CA 1.124 57.530 56.400 0.009 0.000 0.808 91 E CB 0.059 29.765 29.700 0.011 0.000 0.764 91 E HN 0.637 nan 8.360 nan 0.000 0.449 92 E N 0.605 120.813 120.200 0.013 0.000 2.028 92 E HA -0.113 4.240 4.350 0.005 0.000 0.191 92 E C 2.443 179.051 176.600 0.013 0.000 0.988 92 E CA 0.567 56.977 56.400 0.017 0.000 0.799 92 E CB -0.126 29.589 29.700 0.025 0.000 0.755 92 E HN 0.136 nan 8.360 nan 0.000 0.447 93 L N 1.403 122.630 121.223 0.006 0.000 2.021 93 L HA -0.292 4.051 4.340 0.005 0.000 0.215 93 L C 2.489 179.362 176.870 0.005 0.000 1.074 93 L CA 1.506 56.346 54.840 0.001 0.000 0.760 93 L CB -0.678 41.376 42.059 -0.009 0.000 0.889 93 L HN 0.219 nan 8.230 nan 0.000 0.433 94 N N 0.282 118.986 118.700 0.006 0.000 2.132 94 N HA -0.271 4.472 4.740 0.005 0.000 0.191 94 N C 1.827 177.342 175.510 0.009 0.000 1.015 94 N CA 1.633 54.687 53.050 0.007 0.000 0.864 94 N CB -0.100 38.392 38.487 0.007 0.000 1.006 94 N HN 0.143 nan 8.380 nan 0.000 0.430 95 K N 0.019 120.425 120.400 0.011 0.000 2.031 95 K HA -0.089 4.234 4.320 0.005 0.000 0.205 95 K C 1.974 178.583 176.600 0.014 0.000 1.049 95 K CA 0.843 57.137 56.287 0.013 0.000 0.939 95 K CB -0.550 31.958 32.500 0.014 0.000 0.717 95 K HN 0.305 nan 8.250 nan 0.000 0.438 96 L N 1.707 122.939 121.223 0.016 0.000 1.989 96 L HA -0.106 4.238 4.340 0.005 0.000 0.211 96 L C 1.110 177.989 176.870 0.016 0.000 1.071 96 L CA 1.675 56.525 54.840 0.018 0.000 0.749 96 L CB -0.444 41.626 42.059 0.019 0.000 0.890 96 L HN 0.109 nan 8.230 nan 0.000 0.431 97 L N 0.488 121.719 121.223 0.012 0.000 2.648 97 L HA 0.250 4.593 4.340 0.005 0.000 0.238 97 L C 1.610 178.486 176.870 0.010 0.000 1.316 97 L CA 0.101 54.948 54.840 0.011 0.000 1.241 97 L CB -0.651 41.413 42.059 0.009 0.000 1.499 97 L HN 0.318 nan 8.230 nan 0.000 0.411 98 G N 0.619 109.426 108.800 0.011 0.000 2.417 98 G HA2 -0.096 3.867 3.960 0.005 0.000 0.212 98 G HA3 -0.096 3.867 3.960 0.005 0.000 0.212 98 G C 1.516 176.422 174.900 0.009 0.000 1.187 98 G CA -0.074 45.032 45.100 0.010 0.000 0.804 98 G HN 0.355 nan 8.290 nan 0.000 0.534 99 R N 0.211 120.717 120.500 0.010 0.000 2.319 99 R HA 0.180 4.523 4.340 0.005 0.000 0.204 99 R C -0.091 176.215 176.300 0.009 0.000 0.954 99 R CA -0.041 56.065 56.100 0.010 0.000 1.066 99 R CB -0.062 30.245 30.300 0.011 0.000 0.991 99 R HN 0.240 nan 8.270 nan 0.000 0.486 100 V N 2.175 122.095 119.914 0.009 0.000 2.481 100 V HA 0.188 4.311 4.120 0.005 0.000 0.286 100 V C 0.463 176.561 176.094 0.007 0.000 1.042 100 V CA -0.447 61.859 62.300 0.009 0.000 0.928 100 V CB 1.700 33.529 31.823 0.010 0.000 0.986 100 V HN 0.234 nan 8.190 nan 0.000 0.462 101 T N 2.946 117.503 114.554 0.005 0.000 2.807 101 T HA 0.734 5.087 4.350 0.005 0.000 0.279 101 T C -0.619 174.082 174.700 0.002 0.000 0.993 101 T CA -0.535 61.567 62.100 0.003 0.000 0.970 101 T CB 1.175 70.045 68.868 0.002 0.000 0.950 101 T HN 0.302 nan 8.240 nan 0.000 0.441 102 I N 2.820 123.390 120.570 0.000 0.000 2.342 102 I HA 0.473 4.646 4.170 0.005 0.000 0.291 102 I C 1.069 177.182 176.117 -0.006 0.000 1.010 102 I CA -0.832 60.467 61.300 -0.002 0.000 1.308 102 I CB 1.032 39.031 38.000 -0.002 0.000 1.400 102 I HN 0.909 nan 8.210 nan 0.000 0.488 103 A N 6.141 128.957 122.820 -0.007 0.000 2.546 103 A HA 0.090 4.413 4.320 0.005 0.000 0.243 103 A C 0.785 178.358 177.584 -0.018 0.000 1.063 103 A CA -0.006 52.025 52.037 -0.011 0.000 0.757 103 A CB 0.095 19.090 19.000 -0.010 0.000 0.991 103 A HN 0.846 nan 8.150 nan 0.000 0.503 104 Q N 0.399 120.188 119.800 -0.019 0.000 2.481 104 Q HA -0.217 4.127 4.340 0.005 0.000 0.272 104 Q C 1.131 177.111 176.000 -0.032 0.000 1.157 104 Q CA 1.140 56.927 55.803 -0.027 0.000 0.935 104 Q CB -2.070 26.648 28.738 -0.035 0.000 1.338 104 Q HN 1.241 nan 8.270 nan 0.000 0.494 105 G N -0.380 108.407 108.800 -0.022 0.000 2.430 105 G HA2 0.216 4.180 3.960 0.005 0.000 0.216 105 G HA3 0.216 4.180 3.960 0.005 0.000 0.216 105 G C 0.983 175.873 174.900 -0.017 0.000 1.146 105 G CA 1.062 46.150 45.100 -0.019 0.000 0.793 105 G HN 0.978 nan 8.290 nan 0.000 0.537 106 G N -1.434 107.358 108.800 -0.014 0.000 2.539 106 G HA2 0.077 4.040 3.960 0.005 0.000 0.256 106 G HA3 0.077 4.040 3.960 0.005 0.000 0.256 106 G C -0.229 174.669 174.900 -0.004 0.000 1.233 106 G CA 0.517 45.612 45.100 -0.009 0.000 0.936 106 G HN 1.554 nan 8.290 nan 0.000 0.571 107 V N -0.513 119.401 119.914 -0.000 0.000 3.204 107 V HA 0.616 4.739 4.120 0.005 0.000 0.298 107 V C -0.156 175.942 176.094 0.005 0.000 1.328 107 V CA -0.671 61.630 62.300 0.003 0.000 1.035 107 V CB 1.781 33.605 31.823 0.002 0.000 1.095 107 V HN 1.118 nan 8.190 nan 0.000 0.442 108 L N 6.319 127.546 121.223 0.007 0.000 2.477 108 L HA 0.329 4.672 4.340 0.005 0.000 0.272 108 L C -1.880 174.994 176.870 0.007 0.000 1.157 108 L CA -1.297 53.548 54.840 0.008 0.000 0.889 108 L CB 0.577 42.641 42.059 0.008 0.000 1.158 108 L HN 0.552 nan 8.230 nan 0.000 0.473 109 P HA 0.087 nan 4.420 nan 0.000 0.270 109 P C -0.923 176.380 177.300 0.006 0.000 1.242 109 P CA -0.003 63.101 63.100 0.006 0.000 0.768 109 P CB 0.607 32.311 31.700 0.007 0.000 0.820 110 N N 3.493 122.196 118.700 0.005 0.000 2.699 110 N HA 0.288 5.031 4.740 0.005 0.000 0.271 110 N C -1.265 174.247 175.510 0.004 0.000 1.216 110 N CA -0.360 52.693 53.050 0.004 0.000 0.844 110 N CB 0.451 38.940 38.487 0.004 0.000 1.462 110 N HN 0.170 nan 8.380 nan 0.000 0.555 111 I N 1.571 122.144 120.570 0.003 0.000 2.440 111 I HA 0.277 4.450 4.170 0.005 0.000 0.294 111 I C 0.544 176.663 176.117 0.003 0.000 0.995 111 I CA -0.847 60.455 61.300 0.003 0.000 1.306 111 I CB 1.202 39.204 38.000 0.003 0.000 1.407 111 I HN 0.274 nan 8.210 nan 0.000 0.501 112 Q N 3.193 122.994 119.800 0.003 0.000 2.311 112 Q HA 0.013 4.357 4.340 0.005 0.000 0.272 112 Q C 0.499 176.501 176.000 0.002 0.000 1.012 112 Q CA 0.205 56.009 55.803 0.002 0.000 0.891 112 Q CB 1.021 29.761 28.738 0.002 0.000 1.201 112 Q HN 0.599 nan 8.270 nan 0.000 0.391 113 S N 2.528 118.230 115.700 0.002 0.000 3.033 113 S HA 0.160 4.633 4.470 0.005 0.000 0.258 113 S C 0.634 175.235 174.600 0.002 0.000 1.207 113 S CA -0.248 57.954 58.200 0.002 0.000 1.248 113 S CB -0.326 62.876 63.200 0.002 0.000 0.932 113 S HN 0.454 nan 8.310 nan 0.000 0.472 114 V N 0.461 120.376 119.914 0.002 0.000 3.332 114 V HA 0.203 4.326 4.120 0.005 0.000 0.263 114 V C 1.243 177.338 176.094 0.002 0.000 1.562 114 V CA 0.092 62.393 62.300 0.002 0.000 1.040 114 V CB 0.128 31.953 31.823 0.002 0.000 0.857 114 V HN 0.497 nan 8.190 nan 0.000 0.428 115 L N -0.066 121.158 121.223 0.002 0.000 2.590 115 L HA 0.348 4.691 4.340 0.005 0.000 0.227 115 L C 0.636 177.507 176.870 0.002 0.000 1.099 115 L CA 0.256 55.097 54.840 0.002 0.000 0.872 115 L CB -0.020 42.040 42.059 0.002 0.000 1.088 115 L HN 0.184 nan 8.230 nan 0.000 0.479 116 L N 1.254 122.478 121.223 0.002 0.000 2.453 116 L HA 0.106 4.449 4.340 0.005 0.000 0.272 116 L C -0.741 176.129 176.870 0.002 0.000 1.182 116 L CA -1.353 53.488 54.840 0.002 0.000 0.858 116 L CB -0.324 41.736 42.059 0.002 0.000 1.120 116 L HN -0.055 nan 8.230 nan 0.000 0.474 117 P HA -0.183 nan 4.420 nan 0.000 0.231 117 P C -0.329 176.971 177.300 0.001 0.000 0.994 117 P CA 1.066 64.166 63.100 0.001 0.000 1.035 117 P CB 0.217 31.918 31.700 0.001 0.000 0.646 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.323 4.320 0.005 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543