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 1jra_1_A DATA FIRST_RESID 7 DATA SEQUENCE DDKVKKEVGR ASWKYFHTLL ARFPDEPTPE EREKLHTFIG LYAELYPCGE DATA SEQUENCE CSYHFVKLIE KYPVQTSSRT AAAMWGcHIH NKVNEYLKKD IYDcATILED DATA SEQUENCE YDCGCS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.308 176.300 0.013 0.000 2.045 7 D CA 0.000 54.004 54.000 0.007 0.000 0.868 7 D CB 0.000 40.804 40.800 0.006 0.000 0.688 8 D N 1.175 121.587 120.400 0.019 0.000 2.224 8 D HA -0.062 4.628 4.640 0.084 0.000 0.205 8 D C 1.558 177.877 176.300 0.032 0.000 0.965 8 D CA 0.607 54.624 54.000 0.028 0.000 0.852 8 D CB 0.340 41.159 40.800 0.030 0.000 0.947 8 D HN 0.267 nan 8.370 nan 0.000 0.494 9 K N 0.091 120.507 120.400 0.027 0.000 2.148 9 K HA -0.054 4.316 4.320 0.084 0.000 0.204 9 K C 2.199 178.816 176.600 0.028 0.000 1.050 9 K CA 0.467 56.772 56.287 0.030 0.000 0.942 9 K CB 0.319 32.833 32.500 0.024 0.000 0.724 9 K HN 0.042 nan 8.250 nan 0.000 0.446 10 V N 1.697 121.622 119.914 0.018 0.000 2.379 10 V HA -0.221 3.949 4.120 0.084 0.000 0.245 10 V C 2.310 178.410 176.094 0.011 0.000 1.044 10 V CA 1.559 63.864 62.300 0.009 0.000 1.036 10 V CB -0.336 31.485 31.823 -0.004 0.000 0.664 10 V HN 0.291 nan 8.190 nan 0.000 0.453 11 K N 0.238 120.648 120.400 0.017 0.000 2.057 11 K HA -0.218 4.152 4.320 0.084 0.000 0.207 11 K C 2.218 178.851 176.600 0.054 0.000 1.049 11 K CA 1.574 57.877 56.287 0.028 0.000 0.931 11 K CB -0.080 32.445 32.500 0.041 0.000 0.714 11 K HN 0.399 nan 8.250 nan 0.000 0.440 12 K N 0.386 120.823 120.400 0.062 0.000 2.097 12 K HA -0.130 4.241 4.320 0.084 0.000 0.205 12 K C 1.986 178.639 176.600 0.088 0.000 1.050 12 K CA 1.577 57.916 56.287 0.086 0.000 0.938 12 K CB 0.026 32.574 32.500 0.080 0.000 0.718 12 K HN 0.270 nan 8.250 nan 0.000 0.442 13 E N 0.453 120.690 120.200 0.063 0.000 2.072 13 E HA -0.148 4.253 4.350 0.084 0.000 0.191 13 E C 2.048 178.681 176.600 0.054 0.000 0.985 13 E CA 1.085 57.521 56.400 0.060 0.000 0.801 13 E CB -0.007 29.716 29.700 0.039 0.000 0.750 13 E HN 0.027 nan 8.360 nan 0.000 0.452 14 V N 1.040 120.969 119.914 0.025 0.000 2.407 14 V HA -0.193 3.978 4.120 0.084 0.000 0.248 14 V C 2.339 178.448 176.094 0.024 0.000 1.055 14 V CA 1.985 64.279 62.300 -0.010 0.000 1.049 14 V CB -0.904 30.874 31.823 -0.075 0.000 0.662 14 V HN 0.403 nan 8.190 nan 0.000 0.455 15 G N -0.278 108.563 108.800 0.068 0.000 2.421 15 G HA2 -0.227 3.783 3.960 0.084 0.000 0.216 15 G HA3 -0.227 3.783 3.960 0.084 0.000 0.216 15 G C 1.743 176.714 174.900 0.117 0.000 1.171 15 G CA 0.629 45.762 45.100 0.055 0.000 0.775 15 G HN 0.416 nan 8.290 nan 0.000 0.543 16 R N 0.493 121.118 120.500 0.208 0.000 2.081 16 R HA -0.011 4.380 4.340 0.084 0.000 0.235 16 R C 3.023 179.474 176.300 0.252 0.000 1.131 16 R CA 1.181 57.451 56.100 0.284 0.000 0.960 16 R CB -0.398 30.027 30.300 0.208 0.000 0.856 16 R HN 0.359 nan 8.270 nan 0.000 0.436 17 A N 0.679 123.597 122.820 0.163 0.000 1.902 17 A HA -0.146 4.225 4.320 0.084 0.000 0.217 17 A C 2.233 179.932 177.584 0.193 0.000 1.181 17 A CA 1.744 53.875 52.037 0.157 0.000 0.623 17 A CB -0.399 18.653 19.000 0.087 0.000 0.818 17 A HN 0.240 nan 8.150 nan 0.000 0.443 18 S N -1.181 114.590 115.700 0.118 0.000 2.368 18 S HA -0.206 4.314 4.470 0.084 0.000 0.225 18 S C 1.620 176.299 174.600 0.131 0.000 1.030 18 S CA 1.358 59.638 58.200 0.133 0.000 0.999 18 S CB -0.552 62.648 63.200 0.002 0.000 0.844 18 S HN 0.785 nan 8.310 nan 0.000 0.459 19 W N 1.858 123.208 121.300 0.082 0.000 2.358 19 W HA -0.096 4.614 4.660 0.082 0.000 0.303 19 W C 2.532 179.158 176.519 0.178 0.000 1.208 19 W CA 0.813 58.156 57.345 -0.002 0.000 1.274 19 W CB -0.173 29.297 29.460 0.018 0.000 1.138 19 W HN 0.172 nan 8.180 nan 0.000 0.515 20 K N 0.389 121.083 120.400 0.490 0.000 2.032 20 K HA -0.292 4.079 4.320 0.084 0.000 0.209 20 K C 1.947 178.765 176.600 0.363 0.000 1.048 20 K CA 1.994 58.556 56.287 0.458 0.000 0.927 20 K CB -1.267 31.461 32.500 0.379 0.000 0.712 20 K HN 0.287 nan 8.250 nan 0.000 0.441 21 Y N 0.083 120.515 120.300 0.220 0.000 2.145 21 Y HA -0.159 4.448 4.550 0.095 0.000 0.286 21 Y C 1.913 177.895 175.900 0.138 0.000 1.145 21 Y CA 1.901 60.102 58.100 0.169 0.000 1.148 21 Y CB -0.911 37.648 38.460 0.166 0.000 0.981 21 Y HN 0.150 nan 8.280 nan 0.000 0.507 22 F N 0.842 120.577 119.950 -0.358 0.000 2.043 22 F HA -0.307 4.275 4.527 0.091 0.000 0.297 22 F C 2.600 178.128 175.800 -0.454 0.000 1.121 22 F CA 2.557 60.213 58.000 -0.572 0.000 1.199 22 F CB -0.842 37.871 39.000 -0.477 0.000 0.968 22 F HN 0.160 nan 8.300 nan 0.000 0.478 23 H N -0.662 118.308 119.070 -0.166 0.000 2.421 23 H HA -0.092 4.510 4.556 0.075 0.000 0.298 23 H C 2.236 177.327 175.328 -0.395 0.000 1.087 23 H CA 1.865 57.601 56.048 -0.520 0.000 1.330 23 H CB -0.933 28.068 29.762 -1.269 0.000 1.388 23 H HN 0.312 nan 8.280 nan 0.000 0.526 24 T N 1.646 116.146 114.554 -0.090 0.000 2.777 24 T HA -0.076 4.325 4.350 0.084 0.000 0.266 24 T C 2.292 176.954 174.700 -0.062 0.000 1.040 24 T CA 0.692 62.825 62.100 0.055 0.000 1.141 24 T CB -0.364 68.598 68.868 0.157 0.000 0.868 24 T HN 0.215 nan 8.240 nan 0.000 0.444 25 L N 0.719 121.802 121.223 -0.233 0.000 2.012 25 L HA -0.059 4.332 4.340 0.084 0.000 0.210 25 L C 2.201 178.933 176.870 -0.229 0.000 1.073 25 L CA 1.472 56.139 54.840 -0.288 0.000 0.748 25 L CB -0.334 41.386 42.059 -0.565 0.000 0.891 25 L HN 0.247 nan 8.230 nan 0.000 0.431 26 L N -0.157 120.876 121.223 -0.317 0.000 2.093 26 L HA -0.148 4.243 4.340 0.084 0.000 0.208 26 L C 2.686 179.532 176.870 -0.040 0.000 1.085 26 L CA 1.032 55.731 54.840 -0.234 0.000 0.755 26 L CB -0.789 41.082 42.059 -0.314 0.000 0.904 26 L HN 0.348 nan 8.230 nan 0.000 0.435 27 A N -0.828 121.985 122.820 -0.012 0.000 2.209 27 A HA -0.050 4.321 4.320 0.084 0.000 0.212 27 A C 2.059 179.688 177.584 0.074 0.000 1.158 27 A CA 0.796 52.873 52.037 0.067 0.000 0.742 27 A CB -0.210 18.862 19.000 0.121 0.000 0.790 27 A HN 0.220 nan 8.150 nan 0.000 0.472 28 R N -1.837 118.699 120.500 0.061 0.000 2.397 28 R HA 0.239 4.630 4.340 0.084 0.000 0.241 28 R C -0.295 176.056 176.300 0.084 0.000 0.914 28 R CA -0.486 55.648 56.100 0.058 0.000 1.071 28 R CB -0.543 29.778 30.300 0.035 0.000 1.116 28 R HN 0.477 nan 8.270 nan 0.000 0.524 29 F N 3.013 122.923 119.950 -0.067 0.000 2.545 29 F HA 0.180 4.747 4.527 0.068 0.000 0.348 29 F C -1.817 173.958 175.800 -0.041 0.000 1.163 29 F CA -2.299 55.659 58.000 -0.070 0.000 1.331 29 F CB 0.399 39.350 39.000 -0.081 0.000 1.138 29 F HN -0.102 nan 8.300 nan 0.000 0.602 30 P HA 0.014 nan 4.420 nan 0.000 0.269 30 P C -0.031 177.130 177.300 -0.232 0.000 1.215 30 P CA 0.147 63.017 63.100 -0.383 0.000 0.780 30 P CB 0.598 32.010 31.700 -0.480 0.000 0.898 31 D N 1.029 121.362 120.400 -0.112 0.000 2.149 31 D HA -0.086 4.604 4.640 0.084 0.000 0.201 31 D C -0.075 176.192 176.300 -0.055 0.000 0.972 31 D CA 1.489 55.464 54.000 -0.042 0.000 0.835 31 D CB 0.182 40.969 40.800 -0.022 0.000 0.966 31 D HN 0.482 nan 8.370 nan 0.000 0.476 32 E N 1.197 121.339 120.200 -0.096 0.000 2.916 32 E HA 0.210 4.610 4.350 0.084 0.000 0.217 32 E C -2.284 174.233 176.600 -0.138 0.000 1.100 32 E CA -1.502 54.848 56.400 -0.083 0.000 0.891 32 E CB 1.532 31.197 29.700 -0.059 0.000 1.311 32 E HN 0.161 nan 8.360 nan 0.000 0.421 33 P HA 0.048 nan 4.420 nan 0.000 0.274 33 P C 0.017 177.253 177.300 -0.106 0.000 1.231 33 P CA -0.377 62.573 63.100 -0.249 0.000 0.790 33 P CB 1.109 32.604 31.700 -0.341 0.000 0.951 34 T N -0.775 113.723 114.554 -0.094 0.000 2.816 34 T HA 0.236 4.637 4.350 0.084 0.000 0.282 34 T C -1.794 172.900 174.700 -0.009 0.000 0.993 34 T CA -1.561 60.513 62.100 -0.043 0.000 0.994 34 T CB -0.072 68.773 68.868 -0.039 0.000 1.025 34 T HN 0.146 nan 8.240 nan 0.000 0.529 35 P HA -0.076 nan 4.420 nan 0.000 0.216 35 P C 1.482 178.797 177.300 0.025 0.000 1.150 35 P CA 1.085 64.192 63.100 0.011 0.000 0.837 35 P CB 0.074 31.775 31.700 0.001 0.000 0.786 36 E N 0.155 120.367 120.200 0.019 0.000 2.072 36 E HA -0.218 4.183 4.350 0.084 0.000 0.191 36 E C 1.748 178.383 176.600 0.058 0.000 0.985 36 E CA 1.132 57.551 56.400 0.031 0.000 0.801 36 E CB -0.254 29.457 29.700 0.018 0.000 0.750 36 E HN 0.264 nan 8.360 nan 0.000 0.452 37 E N 0.063 120.296 120.200 0.054 0.000 2.106 37 E HA -0.152 4.249 4.350 0.084 0.000 0.192 37 E C 2.278 179.040 176.600 0.270 0.000 0.984 37 E CA 0.723 57.189 56.400 0.109 0.000 0.806 37 E CB 0.014 29.692 29.700 -0.035 0.000 0.750 37 E HN 0.209 nan 8.360 nan 0.000 0.458 38 R N 0.616 121.249 120.500 0.222 0.000 2.081 38 R HA -0.154 4.237 4.340 0.084 0.000 0.235 38 R C 2.265 178.643 176.300 0.129 0.000 1.131 38 R CA 1.273 57.512 56.100 0.232 0.000 0.960 38 R CB -0.123 30.254 30.300 0.129 0.000 0.856 38 R HN 0.021 nan 8.270 nan 0.000 0.436 39 E N 1.136 121.394 120.200 0.097 0.000 2.152 39 E HA -0.117 4.283 4.350 0.084 0.000 0.192 39 E C 1.465 178.143 176.600 0.130 0.000 0.983 39 E CA 1.398 57.853 56.400 0.091 0.000 0.818 39 E CB 0.139 29.872 29.700 0.054 0.000 0.758 39 E HN 0.150 nan 8.360 nan 0.000 0.467 40 K N -0.306 120.168 120.400 0.123 0.000 2.057 40 K HA -0.120 4.250 4.320 0.084 0.000 0.206 40 K C 2.024 178.703 176.600 0.132 0.000 1.050 40 K CA 1.130 57.492 56.287 0.125 0.000 0.935 40 K CB -0.211 32.355 32.500 0.111 0.000 0.715 40 K HN 0.129 nan 8.250 nan 0.000 0.439 41 L N 0.666 121.941 121.223 0.087 0.000 2.056 41 L HA -0.172 4.219 4.340 0.084 0.000 0.207 41 L C 2.292 179.155 176.870 -0.011 0.000 1.078 41 L CA 1.921 56.732 54.840 -0.048 0.000 0.749 41 L CB -0.641 41.169 42.059 -0.415 0.000 0.901 41 L HN 0.225 nan 8.230 nan 0.000 0.433 42 H N -1.166 117.855 119.070 -0.082 0.000 2.319 42 H HA -0.150 4.454 4.556 0.080 0.000 0.299 42 H C 1.957 177.273 175.328 -0.020 0.000 1.092 42 H CA 2.481 58.472 56.048 -0.096 0.000 1.302 42 H CB -0.290 29.424 29.762 -0.081 0.000 1.373 42 H HN 0.343 nan 8.280 nan 0.000 0.497 43 T N 0.397 114.974 114.554 0.039 0.000 2.746 43 T HA -0.163 4.238 4.350 0.084 0.000 0.267 43 T C 1.707 176.426 174.700 0.031 0.000 1.039 43 T CA 1.285 63.395 62.100 0.017 0.000 1.142 43 T CB -0.637 68.295 68.868 0.106 0.000 0.866 43 T HN 0.342 nan 8.240 nan 0.000 0.444 44 F N 1.766 121.700 119.950 -0.027 0.000 2.069 44 F HA -0.090 4.485 4.527 0.079 0.000 0.298 44 F C 1.938 177.773 175.800 0.058 0.000 1.113 44 F CA 1.017 59.030 58.000 0.022 0.000 1.214 44 F CB -0.578 38.425 39.000 0.005 0.000 0.978 44 F HN 0.058 nan 8.300 nan 0.000 0.474 45 I N 0.498 121.038 120.570 -0.050 0.000 2.264 45 I HA -0.253 3.968 4.170 0.084 0.000 0.248 45 I C 2.736 178.828 176.117 -0.042 0.000 1.111 45 I CA 1.546 62.816 61.300 -0.049 0.000 1.382 45 I CB -1.192 36.784 38.000 -0.040 0.000 1.060 45 I HN 0.341 nan 8.210 nan 0.000 0.418 46 G N 0.581 109.291 108.800 -0.151 0.000 2.402 46 G HA2 -0.167 3.844 3.960 0.084 0.000 0.216 46 G HA3 -0.167 3.844 3.960 0.084 0.000 0.216 46 G C 1.668 176.526 174.900 -0.070 0.000 1.162 46 G CA 0.505 45.528 45.100 -0.129 0.000 0.777 46 G HN 0.293 nan 8.290 nan 0.000 0.539 47 L N -1.089 120.080 121.223 -0.091 0.000 2.109 47 L HA 0.027 4.417 4.340 0.084 0.000 0.207 47 L C 2.545 179.359 176.870 -0.093 0.000 1.086 47 L CA 0.863 55.656 54.840 -0.079 0.000 0.760 47 L CB -0.484 41.539 42.059 -0.060 0.000 0.910 47 L HN 0.282 nan 8.230 nan 0.000 0.437 48 Y N 1.036 121.141 120.300 -0.325 0.000 2.128 48 Y HA -0.326 4.279 4.550 0.092 0.000 0.284 48 Y C 2.480 178.362 175.900 -0.031 0.000 1.154 48 Y CA 1.515 59.453 58.100 -0.270 0.000 1.149 48 Y CB -0.231 37.975 38.460 -0.422 0.000 0.976 48 Y HN 0.100 nan 8.280 nan 0.000 0.505 49 A N 0.067 122.974 122.820 0.145 0.000 1.873 49 A HA -0.219 4.151 4.320 0.084 0.000 0.215 49 A C 2.221 179.825 177.584 0.033 0.000 1.186 49 A CA 1.780 53.944 52.037 0.212 0.000 0.616 49 A CB -1.000 18.150 19.000 0.250 0.000 0.823 49 A HN 0.629 nan 8.150 nan 0.000 0.442 50 E N -0.342 119.853 120.200 -0.008 0.000 2.085 50 E HA -0.137 4.263 4.350 0.084 0.000 0.194 50 E C 1.396 177.965 176.600 -0.051 0.000 0.994 50 E CA 1.134 57.515 56.400 -0.032 0.000 0.801 50 E CB -0.153 29.525 29.700 -0.038 0.000 0.743 50 E HN 0.608 nan 8.360 nan 0.000 0.453 51 L N 0.532 121.702 121.223 -0.088 0.000 2.628 51 L HA 0.109 4.500 4.340 0.084 0.000 0.229 51 L C 0.241 176.995 176.870 -0.193 0.000 1.137 51 L CA -0.572 54.196 54.840 -0.120 0.000 0.909 51 L CB 0.001 41.993 42.059 -0.112 0.000 1.137 51 L HN 0.168 nan 8.230 nan 0.000 0.470 52 Y N 3.171 123.273 120.300 -0.330 0.000 2.717 52 Y HA 0.023 4.624 4.550 0.086 0.000 0.330 52 Y C -1.570 174.171 175.900 -0.266 0.000 1.217 52 Y CA -1.990 55.860 58.100 -0.417 0.000 1.506 52 Y CB 0.487 38.628 38.460 -0.533 0.000 1.268 52 Y HN -0.038 nan 8.280 nan 0.000 0.561 53 P HA 0.076 nan 4.420 nan 0.000 0.251 53 P C -1.237 175.847 177.300 -0.361 0.000 1.624 53 P CA 0.496 63.250 63.100 -0.577 0.000 0.907 53 P CB -0.418 30.912 31.700 -0.617 0.000 1.867 54 C N -0.825 118.388 119.300 -0.144 0.000 3.181 54 C HA 0.415 4.926 4.460 0.084 0.000 0.414 54 C C 1.932 176.949 174.990 0.044 0.000 1.016 54 C CA -0.031 58.985 59.018 -0.003 0.000 1.287 54 C CB -0.034 27.764 27.740 0.097 0.000 1.665 54 C HN 0.467 nan 8.230 nan 0.000 0.549 55 G N 3.008 111.815 108.800 0.011 0.000 2.553 55 G HA2 -0.214 3.796 3.960 0.084 0.000 0.218 55 G HA3 -0.214 3.796 3.960 0.084 0.000 0.218 55 G C 1.019 175.935 174.900 0.026 0.000 1.195 55 G CA 1.900 47.008 45.100 0.013 0.000 0.779 55 G HN 0.886 nan 8.290 nan 0.000 0.577 56 E N -0.330 119.883 120.200 0.021 0.000 2.077 56 E HA -0.086 4.315 4.350 0.084 0.000 0.193 56 E C 2.651 179.283 176.600 0.052 0.000 0.989 56 E CA 1.209 57.609 56.400 -0.000 0.000 0.800 56 E CB -0.541 29.211 29.700 0.086 0.000 0.746 56 E HN 0.479 nan 8.360 nan 0.000 0.452 57 C N -0.041 119.327 119.300 0.114 0.000 2.413 57 C HA -0.142 4.369 4.460 0.084 0.000 0.276 57 C C 2.905 177.918 174.990 0.039 0.000 1.236 57 C CA 1.067 60.135 59.018 0.083 0.000 1.735 57 C CB -1.066 26.702 27.740 0.047 0.000 2.031 57 C HN 0.462 nan 8.230 nan 0.000 0.474 58 S N -0.579 115.164 115.700 0.071 0.000 2.359 58 S HA -0.235 4.286 4.470 0.084 0.000 0.224 58 S C 1.815 176.437 174.600 0.036 0.000 1.035 58 S CA 1.746 59.984 58.200 0.062 0.000 1.018 58 S CB -0.624 62.611 63.200 0.059 0.000 0.876 58 S HN 0.663 nan 8.310 nan 0.000 0.448 59 Y N 1.928 122.164 120.300 -0.106 0.000 2.081 59 Y HA -0.227 4.374 4.550 0.086 0.000 0.280 59 Y C 2.515 178.319 175.900 -0.160 0.000 1.163 59 Y CA 2.518 60.512 58.100 -0.175 0.000 1.135 59 Y CB -0.642 37.633 38.460 -0.308 0.000 0.970 59 Y HN 0.461 nan 8.280 nan 0.000 0.498 60 H N -1.731 117.389 119.070 0.083 0.000 2.389 60 H HA -0.154 4.452 4.556 0.084 0.000 0.299 60 H C 2.125 177.396 175.328 -0.095 0.000 1.081 60 H CA 1.609 57.617 56.048 -0.067 0.000 1.345 60 H CB -0.913 28.729 29.762 -0.200 0.000 1.393 60 H HN 0.432 nan 8.280 nan 0.000 0.520 61 F N 1.155 121.054 119.950 -0.085 0.000 2.186 61 F HA -0.134 4.440 4.527 0.079 0.000 0.299 61 F C 2.354 178.104 175.800 -0.083 0.000 1.090 61 F CA 0.498 58.432 58.000 -0.110 0.000 1.307 61 F CB -0.419 38.456 39.000 -0.208 0.000 1.019 61 F HN -0.160 nan 8.300 nan 0.000 0.489 62 V N 0.400 120.258 119.914 -0.094 0.000 2.295 62 V HA -0.302 3.869 4.120 0.084 0.000 0.246 62 V C 2.567 178.532 176.094 -0.215 0.000 1.049 62 V CA 1.783 63.982 62.300 -0.168 0.000 1.024 62 V CB -0.579 31.139 31.823 -0.175 0.000 0.648 62 V HN 0.164 nan 8.190 nan 0.000 0.447 63 K N -0.164 120.087 120.400 -0.249 0.000 2.063 63 K HA -0.117 4.253 4.320 0.084 0.000 0.208 63 K C 2.100 178.617 176.600 -0.138 0.000 1.048 63 K CA 1.421 57.587 56.287 -0.202 0.000 0.928 63 K CB -0.691 31.692 32.500 -0.194 0.000 0.713 63 K HN 0.387 nan 8.250 nan 0.000 0.442 64 L N 0.903 122.045 121.223 -0.135 0.000 2.017 64 L HA -0.166 4.225 4.340 0.084 0.000 0.208 64 L C 2.430 179.283 176.870 -0.028 0.000 1.073 64 L CA 1.196 56.003 54.840 -0.054 0.000 0.745 64 L CB -0.592 41.397 42.059 -0.116 0.000 0.894 64 L HN 0.186 nan 8.230 nan 0.000 0.432 65 I N -2.983 117.475 120.570 -0.186 0.000 2.614 65 I HA -0.183 4.037 4.170 0.084 0.000 0.258 65 I C 1.960 178.091 176.117 0.024 0.000 1.189 65 I CA 1.309 62.609 61.300 -0.001 0.000 1.462 65 I CB -0.378 37.577 38.000 -0.076 0.000 1.092 65 I HN 0.249 nan 8.210 nan 0.000 0.442 66 E N 1.592 121.759 120.200 -0.056 0.000 2.122 66 E HA -0.149 4.251 4.350 0.084 0.000 0.190 66 E C 2.019 178.569 176.600 -0.083 0.000 0.977 66 E CA 0.718 57.084 56.400 -0.056 0.000 0.820 66 E CB -0.018 29.632 29.700 -0.084 0.000 0.770 66 E HN 0.518 nan 8.360 nan 0.000 0.462 67 K N 0.337 120.643 120.400 -0.157 0.000 2.103 67 K HA -0.081 4.289 4.320 0.084 0.000 0.204 67 K C -0.067 176.228 176.600 -0.509 0.000 1.052 67 K CA 0.957 57.015 56.287 -0.382 0.000 0.945 67 K CB 0.236 32.412 32.500 -0.541 0.000 0.722 67 K HN 0.060 nan 8.250 nan 0.000 0.443 68 Y N 1.897 122.252 120.300 0.093 0.000 2.748 68 Y HA 0.315 4.918 4.550 0.089 0.000 0.359 68 Y C -2.392 173.717 175.900 0.348 0.000 1.030 68 Y CA -2.833 55.390 58.100 0.205 0.000 1.169 68 Y CB 0.921 39.504 38.460 0.204 0.000 1.127 68 Y HN 0.069 nan 8.280 nan 0.000 0.644 69 P HA -0.097 nan 4.420 nan 0.000 0.266 69 P C 0.392 177.614 177.300 -0.130 0.000 1.195 69 P CA 0.318 63.483 63.100 0.109 0.000 0.768 69 P CB 1.875 33.616 31.700 0.067 0.000 0.838 70 V N 3.879 123.427 119.914 -0.611 0.000 2.694 70 V HA -0.071 4.099 4.120 0.084 0.000 0.306 70 V C 0.421 176.072 176.094 -0.738 0.000 1.054 70 V CA 0.423 61.794 62.300 -1.548 0.000 1.161 70 V CB -0.097 30.869 31.823 -1.428 0.000 0.916 70 V HN 0.420 nan 8.190 nan 0.000 0.490 71 Q N 4.808 124.230 119.800 -0.631 0.000 2.349 71 Q HA 0.250 4.641 4.340 0.084 0.000 0.254 71 Q C 0.849 176.740 176.000 -0.182 0.000 0.980 71 Q CA 0.441 56.131 55.803 -0.189 0.000 0.924 71 Q CB 1.197 29.956 28.738 0.034 0.000 1.209 71 Q HN 1.015 nan 8.270 nan 0.000 0.445 72 T N -2.818 111.660 114.554 -0.127 0.000 3.054 72 T HA -0.014 4.387 4.350 0.084 0.000 0.255 72 T C 1.479 176.259 174.700 0.133 0.000 1.035 72 T CA 0.422 62.483 62.100 -0.064 0.000 0.941 72 T CB 0.175 69.002 68.868 -0.068 0.000 1.026 72 T HN 0.390 nan 8.240 nan 0.000 0.533 73 S N 1.788 117.538 115.700 0.084 0.000 2.419 73 S HA 0.029 4.550 4.470 0.084 0.000 0.235 73 S C 1.004 175.680 174.600 0.127 0.000 1.019 73 S CA 0.510 58.767 58.200 0.094 0.000 0.982 73 S CB -0.610 62.624 63.200 0.057 0.000 0.789 73 S HN 1.009 nan 8.310 nan 0.000 0.490 74 S N -0.950 114.856 115.700 0.177 0.000 2.615 74 S HA 0.500 5.020 4.470 0.084 0.000 0.268 74 S C 0.235 174.993 174.600 0.263 0.000 1.146 74 S CA -0.675 57.631 58.200 0.176 0.000 0.818 74 S CB 1.366 64.622 63.200 0.094 0.000 1.111 74 S HN 0.170 nan 8.310 nan 0.000 0.465 75 R N 0.342 120.976 120.500 0.224 0.000 2.094 75 R HA -0.124 4.267 4.340 0.084 0.000 0.239 75 R C 1.662 178.051 176.300 0.149 0.000 1.137 75 R CA 2.640 58.876 56.100 0.226 0.000 0.943 75 R CB -1.357 29.017 30.300 0.124 0.000 0.850 75 R HN 0.825 nan 8.270 nan 0.000 0.433 76 T N 0.825 115.446 114.554 0.111 0.000 2.684 76 T HA -0.126 4.275 4.350 0.084 0.000 0.267 76 T C 1.877 176.640 174.700 0.106 0.000 1.036 76 T CA 1.511 63.667 62.100 0.093 0.000 1.148 76 T CB -0.361 68.551 68.868 0.075 0.000 0.863 76 T HN 0.499 nan 8.240 nan 0.000 0.436 77 A N 1.483 124.372 122.820 0.115 0.000 1.877 77 A HA 0.150 4.521 4.320 0.084 0.000 0.216 77 A C 2.663 180.339 177.584 0.154 0.000 1.186 77 A CA 1.885 54.000 52.037 0.129 0.000 0.620 77 A CB -1.157 17.907 19.000 0.107 0.000 0.822 77 A HN 0.513 nan 8.150 nan 0.000 0.443 78 A N -0.197 122.684 122.820 0.102 0.000 1.877 78 A HA 0.174 4.545 4.320 0.084 0.000 0.216 78 A C 2.518 180.191 177.584 0.149 0.000 1.186 78 A CA 2.127 54.194 52.037 0.051 0.000 0.620 78 A CB -1.041 17.868 19.000 -0.152 0.000 0.822 78 A HN 1.060 nan 8.150 nan 0.000 0.443 79 A N -1.062 121.818 122.820 0.100 0.000 1.902 79 A HA -0.096 4.274 4.320 0.084 0.000 0.217 79 A C 2.179 179.816 177.584 0.088 0.000 1.181 79 A CA 1.916 54.003 52.037 0.084 0.000 0.623 79 A CB -0.465 18.581 19.000 0.077 0.000 0.818 79 A HN 0.415 nan 8.150 nan 0.000 0.443 80 M N -2.107 117.544 119.600 0.085 0.000 2.117 80 M HA -0.139 4.392 4.480 0.084 0.000 0.262 80 M C 2.019 178.304 176.300 -0.024 0.000 1.065 80 M CA 1.039 56.327 55.300 -0.021 0.000 1.114 80 M CB -1.344 31.294 32.600 0.063 0.000 1.361 80 M HN 0.814 nan 8.290 nan 0.000 0.408 81 W N 1.140 122.461 121.300 0.036 0.000 2.358 81 W HA -0.108 4.573 4.660 0.034 0.000 0.303 81 W C 2.165 178.773 176.519 0.148 0.000 1.208 81 W CA 2.093 59.514 57.345 0.126 0.000 1.274 81 W CB -0.808 28.710 29.460 0.097 0.000 1.138 81 W HN 0.263 nan 8.180 nan 0.000 0.515 82 G N -0.248 108.644 108.800 0.152 0.000 2.422 82 G HA2 -0.376 3.635 3.960 0.084 0.000 0.218 82 G HA3 -0.376 3.635 3.960 0.084 0.000 0.218 82 G C 1.526 176.530 174.900 0.174 0.000 1.146 82 G CA 1.265 46.424 45.100 0.099 0.000 0.769 82 G HN 0.465 nan 8.290 nan 0.000 0.547 83 c N -0.002 118.617 118.600 0.031 0.000 2.446 83 c HA 0.007 4.628 4.570 0.084 0.000 0.277 83 c C 2.667 176.675 174.090 -0.137 0.000 1.275 83 c CA 1.226 57.507 56.329 -0.079 0.000 1.727 83 c CB -1.109 41.292 42.510 -0.182 0.000 2.010 83 c HN 0.570 nan 8.230 nan 0.000 0.486 84 H N -0.031 118.973 119.070 -0.109 0.000 2.353 84 H HA -0.041 4.570 4.556 0.091 0.000 0.300 84 H C 2.316 177.477 175.328 -0.278 0.000 1.090 84 H CA 1.590 57.524 56.048 -0.190 0.000 1.327 84 H CB -0.536 29.102 29.762 -0.208 0.000 1.383 84 H HN 0.373 nan 8.280 nan 0.000 0.508 85 I N 0.657 121.055 120.570 -0.288 0.000 2.315 85 I HA -0.252 3.969 4.170 0.084 0.000 0.248 85 I C 2.408 178.503 176.117 -0.036 0.000 1.117 85 I CA 1.317 62.431 61.300 -0.310 0.000 1.404 85 I CB -0.848 36.730 38.000 -0.703 0.000 1.071 85 I HN 0.344 nan 8.210 nan 0.000 0.419 86 H N 0.494 119.443 119.070 -0.203 0.000 2.389 86 H HA -0.129 4.475 4.556 0.080 0.000 0.299 86 H C 1.887 177.021 175.328 -0.323 0.000 1.081 86 H CA 1.214 56.959 56.048 -0.505 0.000 1.345 86 H CB 0.351 29.638 29.762 -0.792 0.000 1.393 86 H HN 0.263 nan 8.280 nan 0.000 0.520 87 N N 0.522 119.170 118.700 -0.087 0.000 2.309 87 N HA -0.117 4.674 4.740 0.084 0.000 0.182 87 N C 1.620 177.118 175.510 -0.020 0.000 1.018 87 N CA 0.643 53.647 53.050 -0.077 0.000 0.876 87 N CB 0.002 38.466 38.487 -0.039 0.000 0.972 87 N HN 0.318 nan 8.380 nan 0.000 0.434 88 K N 0.675 121.061 120.400 -0.023 0.000 2.097 88 K HA 0.037 4.408 4.320 0.084 0.000 0.205 88 K C 1.976 178.637 176.600 0.101 0.000 1.050 88 K CA 0.366 56.656 56.287 0.006 0.000 0.938 88 K CB -0.463 32.004 32.500 -0.055 0.000 0.718 88 K HN 0.028 nan 8.250 nan 0.000 0.442 89 V N 2.188 122.182 119.914 0.134 0.000 2.453 89 V HA -0.198 3.973 4.120 0.084 0.000 0.247 89 V C 1.901 178.113 176.094 0.198 0.000 1.048 89 V CA 1.386 63.807 62.300 0.202 0.000 1.049 89 V CB -0.464 31.523 31.823 0.274 0.000 0.672 89 V HN 0.271 nan 8.190 nan 0.000 0.457 90 N N 0.312 119.083 118.700 0.119 0.000 2.084 90 N HA -0.206 4.585 4.740 0.084 0.000 0.190 90 N C 1.911 177.462 175.510 0.069 0.000 1.030 90 N CA 1.753 54.842 53.050 0.066 0.000 0.849 90 N CB -0.332 38.136 38.487 -0.033 0.000 1.012 90 N HN 0.646 nan 8.380 nan 0.000 0.423 91 E N -0.341 119.899 120.200 0.066 0.000 2.085 91 E HA -0.240 4.161 4.350 0.084 0.000 0.194 91 E C 1.858 178.505 176.600 0.078 0.000 0.994 91 E CA 0.912 57.346 56.400 0.056 0.000 0.801 91 E CB -0.191 29.541 29.700 0.053 0.000 0.743 91 E HN 0.410 nan 8.360 nan 0.000 0.453 92 Y N 0.860 121.163 120.300 0.005 0.000 2.165 92 Y HA -0.143 4.457 4.550 0.084 0.000 0.286 92 Y C 1.726 177.620 175.900 -0.010 0.000 1.155 92 Y CA 1.605 59.699 58.100 -0.011 0.000 1.164 92 Y CB 0.026 38.475 38.460 -0.019 0.000 0.978 92 Y HN 0.044 nan 8.280 nan 0.000 0.513 93 L N 0.506 121.778 121.223 0.082 0.000 2.612 93 L HA 0.037 4.428 4.340 0.084 0.000 0.230 93 L C 0.440 177.297 176.870 -0.022 0.000 1.140 93 L CA 0.398 55.245 54.840 0.013 0.000 0.896 93 L CB -0.417 41.711 42.059 0.114 0.000 1.065 93 L HN 0.125 nan 8.230 nan 0.000 0.447 94 K N 0.187 120.568 120.400 -0.032 0.000 3.125 94 K HA -0.180 4.190 4.320 0.084 0.000 0.268 94 K C -0.333 176.263 176.600 -0.006 0.000 1.078 94 K CA 0.727 56.997 56.287 -0.028 0.000 0.775 94 K CB -1.458 31.014 32.500 -0.048 0.000 1.253 94 K HN 0.374 nan 8.250 nan 0.000 0.486 95 K N 0.831 121.237 120.400 0.009 0.000 2.139 95 K HA 0.268 4.638 4.320 0.084 0.000 0.243 95 K C -0.039 176.560 176.600 -0.002 0.000 0.983 95 K CA -1.104 55.188 56.287 0.009 0.000 0.890 95 K CB 0.975 33.487 32.500 0.020 0.000 1.090 95 K HN 0.005 nan 8.250 nan 0.000 0.445 96 D N 1.296 121.693 120.400 -0.005 0.000 2.400 96 D HA 0.053 4.744 4.640 0.084 0.000 0.238 96 D C 0.361 176.652 176.300 -0.014 0.000 1.157 96 D CA 0.248 54.242 54.000 -0.009 0.000 0.889 96 D CB 0.631 41.427 40.800 -0.006 0.000 1.199 96 D HN 0.270 nan 8.370 nan 0.000 0.436 97 I N 1.125 121.687 120.570 -0.013 0.000 2.575 97 I HA 0.015 4.236 4.170 0.084 0.000 0.285 97 I C 0.037 176.160 176.117 0.010 0.000 1.085 97 I CA -0.408 60.886 61.300 -0.011 0.000 1.403 97 I CB 0.376 38.369 38.000 -0.012 0.000 1.409 97 I HN 0.264 nan 8.210 nan 0.000 0.557 98 Y N 5.172 125.379 120.300 -0.155 0.000 2.330 98 Y HA 0.189 4.781 4.550 0.069 0.000 0.336 98 Y C 0.176 175.999 175.900 -0.129 0.000 1.036 98 Y CA -0.620 57.378 58.100 -0.170 0.000 1.125 98 Y CB 0.891 39.185 38.460 -0.276 0.000 1.194 98 Y HN 0.497 nan 8.280 nan 0.000 0.469 99 D N 4.672 124.808 120.400 -0.441 0.000 2.371 99 D HA 0.036 4.727 4.640 0.084 0.000 0.256 99 D C -0.059 176.059 176.300 -0.303 0.000 1.193 99 D CA 0.148 53.962 54.000 -0.310 0.000 0.881 99 D CB 0.893 41.511 40.800 -0.304 0.000 1.143 99 D HN 0.803 nan 8.370 nan 0.000 0.473 100 c N 3.755 122.295 118.600 -0.100 0.000 2.625 100 c HA 0.238 4.859 4.570 0.084 0.000 0.285 100 c C 2.230 176.292 174.090 -0.045 0.000 1.279 100 c CA -0.050 56.253 56.329 -0.044 0.000 1.698 100 c CB -1.438 41.009 42.510 -0.105 0.000 1.821 100 c HN 0.719 nan 8.230 nan 0.000 0.600 101 A N 1.464 124.242 122.820 -0.071 0.000 2.024 101 A HA -0.143 4.228 4.320 0.084 0.000 0.220 101 A C 1.890 179.456 177.584 -0.031 0.000 1.164 101 A CA 2.273 54.282 52.037 -0.047 0.000 0.643 101 A CB -0.518 18.445 19.000 -0.062 0.000 0.806 101 A HN 0.634 nan 8.150 nan 0.000 0.451 102 T N -4.191 110.342 114.554 -0.035 0.000 3.487 102 T HA 0.313 4.714 4.350 0.084 0.000 0.287 102 T C 0.904 175.628 174.700 0.040 0.000 1.004 102 T CA 0.138 62.233 62.100 -0.008 0.000 0.977 102 T CB -0.241 68.606 68.868 -0.034 0.000 1.180 102 T HN 0.080 nan 8.240 nan 0.000 0.490 103 I N 1.619 122.232 120.570 0.072 0.000 2.248 103 I HA -0.097 4.124 4.170 0.084 0.000 0.248 103 I C 1.814 178.046 176.117 0.191 0.000 1.107 103 I CA 1.432 62.824 61.300 0.154 0.000 1.373 103 I CB -0.222 37.834 38.000 0.092 0.000 1.055 103 I HN 0.458 nan 8.210 nan 0.000 0.418 104 L N -0.479 120.816 121.223 0.119 0.000 2.044 104 L HA -0.167 4.224 4.340 0.084 0.000 0.205 104 L C 2.451 179.386 176.870 0.108 0.000 1.075 104 L CA 1.186 56.098 54.840 0.119 0.000 0.747 104 L CB -0.726 41.380 42.059 0.079 0.000 0.903 104 L HN 0.145 nan 8.230 nan 0.000 0.435 105 E N 0.194 120.431 120.200 0.062 0.000 2.077 105 E HA -0.202 4.199 4.350 0.084 0.000 0.193 105 E C 1.771 178.367 176.600 -0.007 0.000 0.989 105 E CA 1.105 57.521 56.400 0.027 0.000 0.800 105 E CB -0.388 29.314 29.700 0.005 0.000 0.746 105 E HN 0.342 nan 8.360 nan 0.000 0.452 106 D N -0.578 119.803 120.400 -0.031 0.000 2.228 106 D HA -0.171 4.519 4.640 0.084 0.000 0.203 106 D C 0.303 176.317 176.300 -0.476 0.000 0.988 106 D CA 1.124 54.991 54.000 -0.223 0.000 0.864 106 D CB -0.075 40.599 40.800 -0.209 0.000 0.928 106 D HN 0.352 nan 8.370 nan 0.000 0.469 107 Y N 0.777 121.109 120.300 0.054 0.000 2.722 107 Y HA 0.132 4.727 4.550 0.075 0.000 0.314 107 Y C -0.237 175.700 175.900 0.060 0.000 1.008 107 Y CA -0.806 57.336 58.100 0.069 0.000 1.294 107 Y CB -0.102 38.414 38.460 0.094 0.000 1.231 107 Y HN -0.201 nan 8.280 nan 0.000 0.558 108 D N -0.495 119.965 120.400 0.100 0.000 2.802 108 D HA -0.242 4.449 4.640 0.084 0.000 0.229 108 D C 1.383 177.737 176.300 0.090 0.000 1.203 108 D CA 1.043 55.091 54.000 0.080 0.000 0.712 108 D CB -1.089 39.757 40.800 0.076 0.000 0.973 108 D HN 0.704 nan 8.370 nan 0.000 0.407 109 C N -0.934 118.419 119.300 0.088 0.000 2.432 109 C HA 0.244 4.754 4.460 0.084 0.000 0.282 109 C C 1.986 177.007 174.990 0.051 0.000 1.388 109 C CA 0.574 59.637 59.018 0.076 0.000 1.777 109 C CB -0.912 26.872 27.740 0.074 0.000 1.882 109 C HN 0.952 nan 8.230 nan 0.000 0.520 110 G N 0.570 109.396 108.800 0.043 0.000 2.338 110 G HA2 -0.261 3.750 3.960 0.084 0.000 0.296 110 G HA3 -0.261 3.750 3.960 0.084 0.000 0.296 110 G C 0.338 175.252 174.900 0.024 0.000 1.040 110 G CA 0.656 45.773 45.100 0.030 0.000 1.004 110 G HN 1.807 nan 8.290 nan 0.000 0.509 111 C N -1.410 117.905 119.300 0.026 0.000 3.911 111 C HA 0.719 5.229 4.460 0.084 0.000 0.318 111 C C 1.576 176.577 174.990 0.018 0.000 1.643 111 C CA 0.477 59.508 59.018 0.021 0.000 1.845 111 C CB -0.550 27.206 27.740 0.027 0.000 2.981 111 C HN 1.330 nan 8.230 nan 0.000 0.656 112 S N 0.000 115.710 115.700 0.017 0.000 2.498 112 S HA 0.000 4.521 4.470 0.084 0.000 0.327 112 S CA 0.000 58.208 58.200 0.013 0.000 1.107 112 S CB 0.000 63.207 63.200 0.011 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517