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 2jd3_1_A DATA FIRST_RESID 6 DATA SEQUENCE KRKKYTLYLH PEKAADFQTL EAIESVPRSE RGELFRNAFI SGMALHQLDP DATA SEQUENCE RLPVLLTAIL SEEFSADQVV TLLSQTTGWK PSQADIRAVL T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.607 176.600 0.011 0.000 0.988 6 K CA 0.000 56.293 56.287 0.010 0.000 0.838 6 K CB 0.000 32.509 32.500 0.016 0.000 1.064 7 R N 2.632 123.142 120.500 0.017 0.000 2.876 7 R HA -0.202 4.136 4.340 -0.003 0.000 0.165 7 R C -0.578 175.730 176.300 0.014 0.000 0.533 7 R CA 0.888 57.000 56.100 0.020 0.000 0.615 7 R CB -0.348 29.957 30.300 0.008 0.000 1.602 7 R HN 0.004 nan 8.270 nan 0.000 0.491 8 K N 3.164 123.589 120.400 0.042 0.000 2.202 8 K HA 0.135 4.453 4.320 -0.003 0.000 0.264 8 K C -0.383 176.209 176.600 -0.014 0.000 1.010 8 K CA -0.084 56.205 56.287 0.004 0.000 0.940 8 K CB 0.812 33.368 32.500 0.092 0.000 0.983 8 K HN 0.479 nan 8.250 nan 0.000 0.475 9 K N 2.626 122.909 120.400 -0.195 0.000 2.316 9 K HA 0.333 4.651 4.320 -0.003 0.000 0.251 9 K C -1.521 174.819 176.600 -0.433 0.000 0.934 9 K CA -0.719 55.464 56.287 -0.174 0.000 0.802 9 K CB 0.773 33.195 32.500 -0.130 0.000 1.171 9 K HN 0.497 nan 8.250 nan 0.000 0.426 10 Y N 0.511 120.701 120.300 -0.183 0.000 2.462 10 Y HA 0.346 4.894 4.550 -0.003 0.000 0.346 10 Y C -0.315 175.430 175.900 -0.258 0.000 0.976 10 Y CA -0.709 57.248 58.100 -0.237 0.000 1.044 10 Y CB 2.764 40.970 38.460 -0.422 0.000 1.230 10 Y HN 0.437 nan 8.280 nan 0.000 0.455 11 T N 5.070 119.565 114.554 -0.097 0.000 2.807 11 T HA 0.724 5.072 4.350 -0.003 0.000 0.279 11 T C -1.168 173.368 174.700 -0.273 0.000 0.993 11 T CA -0.618 61.357 62.100 -0.209 0.000 0.970 11 T CB 0.517 69.274 68.868 -0.185 0.000 0.950 11 T HN 0.500 nan 8.240 nan 0.000 0.441 12 L N 0.659 121.619 121.223 -0.438 0.000 2.376 12 L HA 0.860 5.199 4.340 -0.003 0.000 0.258 12 L C -1.820 174.657 176.870 -0.655 0.000 1.013 12 L CA -1.254 53.351 54.840 -0.392 0.000 0.822 12 L CB 1.255 43.198 42.059 -0.193 0.000 1.388 12 L HN 0.505 nan 8.230 nan 0.000 0.413 13 Y N 1.050 121.278 120.300 -0.120 0.000 2.425 13 Y HA 0.747 5.295 4.550 -0.003 0.000 0.344 13 Y C -0.365 175.320 175.900 -0.357 0.000 0.969 13 Y CA -0.688 57.290 58.100 -0.204 0.000 1.052 13 Y CB 2.017 40.370 38.460 -0.180 0.000 1.215 13 Y HN 0.471 nan 8.280 nan 0.000 0.451 14 L N 3.302 124.397 121.223 -0.214 0.000 2.358 14 L HA 0.511 4.849 4.340 -0.003 0.000 0.268 14 L C -0.535 176.092 176.870 -0.405 0.000 1.032 14 L CA -1.008 53.665 54.840 -0.279 0.000 0.805 14 L CB 1.194 43.170 42.059 -0.139 0.000 1.253 14 L HN 0.628 nan 8.230 nan 0.000 0.452 15 H N 1.640 120.748 119.070 0.063 0.000 2.675 15 H HA 0.163 4.717 4.556 -0.003 0.000 0.258 15 H C -1.908 173.467 175.328 0.079 0.000 1.271 15 H CA -1.752 54.333 56.048 0.062 0.000 1.462 15 H CB 1.103 30.891 29.762 0.043 0.000 1.467 15 H HN 0.338 nan 8.280 nan 0.000 0.501 16 P HA -0.277 nan 4.420 nan 0.000 0.218 16 P C 1.326 178.734 177.300 0.181 0.000 1.150 16 P CA 1.417 64.665 63.100 0.247 0.000 0.841 16 P CB 0.417 32.262 31.700 0.242 0.000 0.784 17 E N 0.720 120.990 120.200 0.117 0.000 2.267 17 E HA -0.145 4.203 4.350 -0.003 0.000 0.197 17 E C 0.503 177.122 176.600 0.032 0.000 0.998 17 E CA 0.973 57.396 56.400 0.038 0.000 0.830 17 E CB -0.515 29.200 29.700 0.024 0.000 0.751 17 E HN 0.366 nan 8.360 nan 0.000 0.491 18 K N 0.162 120.615 120.400 0.088 0.000 2.110 18 K HA 0.462 4.780 4.320 -0.003 0.000 0.263 18 K C 0.889 177.549 176.600 0.099 0.000 0.975 18 K CA 0.114 56.445 56.287 0.074 0.000 0.895 18 K CB 1.616 34.170 32.500 0.090 0.000 1.060 18 K HN -0.014 nan 8.250 nan 0.000 0.448 19 A N 2.567 125.428 122.820 0.068 0.000 1.849 19 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 19 A C 2.208 179.861 177.584 0.115 0.000 1.202 19 A CA 2.466 54.558 52.037 0.092 0.000 0.629 19 A CB -1.073 17.959 19.000 0.052 0.000 0.834 19 A HN 0.886 nan 8.150 nan 0.000 0.447 20 A N 0.138 122.992 122.820 0.056 0.000 1.884 20 A HA -0.313 4.005 4.320 -0.003 0.000 0.219 20 A C 1.710 179.308 177.584 0.023 0.000 1.197 20 A CA 2.496 54.541 52.037 0.013 0.000 0.637 20 A CB -1.200 17.791 19.000 -0.015 0.000 0.827 20 A HN 0.563 nan 8.150 nan 0.000 0.450 21 D N -1.530 118.904 120.400 0.058 0.000 2.123 21 D HA -0.139 4.499 4.640 -0.003 0.000 0.196 21 D C 1.550 177.892 176.300 0.069 0.000 0.992 21 D CA 1.431 55.460 54.000 0.049 0.000 0.833 21 D CB -0.340 40.512 40.800 0.088 0.000 0.954 21 D HN 0.486 nan 8.370 nan 0.000 0.455 22 F N 1.117 121.062 119.950 -0.007 0.000 2.146 22 F HA -0.133 4.393 4.527 -0.003 0.000 0.298 22 F C 2.334 178.126 175.800 -0.013 0.000 1.096 22 F CA 1.308 59.306 58.000 -0.005 0.000 1.275 22 F CB -0.251 38.751 39.000 0.004 0.000 1.008 22 F HN -0.116 nan 8.300 nan 0.000 0.480 23 Q N -0.643 119.176 119.800 0.031 0.000 2.226 23 Q HA -0.166 4.173 4.340 -0.003 0.000 0.204 23 Q C 1.756 177.677 176.000 -0.132 0.000 0.975 23 Q CA 2.005 57.773 55.803 -0.059 0.000 0.866 23 Q CB -0.155 28.587 28.738 0.005 0.000 0.915 23 Q HN 0.388 nan 8.270 nan 0.000 0.440 24 T N 0.951 115.433 114.554 -0.121 0.000 2.812 24 T HA -0.048 4.301 4.350 -0.003 0.000 0.264 24 T C 1.750 176.360 174.700 -0.151 0.000 1.042 24 T CA 0.828 62.853 62.100 -0.125 0.000 1.140 24 T CB -0.104 68.696 68.868 -0.114 0.000 0.870 24 T HN 0.237 nan 8.240 nan 0.000 0.445 25 L N 0.812 121.913 121.223 -0.203 0.000 2.012 25 L HA -0.151 4.188 4.340 -0.003 0.000 0.210 25 L C 2.768 179.498 176.870 -0.233 0.000 1.073 25 L CA 1.559 56.267 54.840 -0.220 0.000 0.748 25 L CB -0.518 41.369 42.059 -0.288 0.000 0.891 25 L HN 0.345 nan 8.230 nan 0.000 0.431 26 E N -0.201 119.797 120.200 -0.337 0.000 2.077 26 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 26 E C 2.273 178.799 176.600 -0.123 0.000 0.989 26 E CA 1.123 57.375 56.400 -0.247 0.000 0.800 26 E CB -0.178 29.359 29.700 -0.272 0.000 0.746 26 E HN 0.520 nan 8.360 nan 0.000 0.452 27 A N 1.609 124.367 122.820 -0.102 0.000 1.883 27 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 27 A C 2.158 179.732 177.584 -0.016 0.000 1.186 27 A CA 1.204 53.213 52.037 -0.046 0.000 0.624 27 A CB -0.509 18.467 19.000 -0.040 0.000 0.822 27 A HN 0.115 nan 8.150 nan 0.000 0.444 28 I N 0.213 120.776 120.570 -0.012 0.000 2.127 28 I HA -0.220 3.949 4.170 -0.003 0.000 0.241 28 I C 2.427 178.566 176.117 0.036 0.000 1.075 28 I CA 1.509 62.846 61.300 0.060 0.000 1.334 28 I CB -1.730 36.315 38.000 0.075 0.000 1.040 28 I HN 0.365 nan 8.210 nan 0.000 0.405 29 E N 1.281 121.475 120.200 -0.010 0.000 2.108 29 E HA -0.214 4.134 4.350 -0.003 0.000 0.203 29 E C 1.863 178.456 176.600 -0.011 0.000 1.022 29 E CA 1.838 58.229 56.400 -0.016 0.000 0.823 29 E CB -0.549 29.122 29.700 -0.048 0.000 0.744 29 E HN 0.591 nan 8.360 nan 0.000 0.456 30 S N 0.109 115.800 115.700 -0.014 0.000 2.859 30 S HA 0.228 4.697 4.470 -0.003 0.000 0.245 30 S C 0.263 174.862 174.600 -0.003 0.000 1.008 30 S CA -0.398 57.797 58.200 -0.009 0.000 1.089 30 S CB -0.140 63.054 63.200 -0.010 0.000 0.798 30 S HN -0.086 nan 8.310 nan 0.000 0.477 31 V N 3.151 123.065 119.914 0.000 0.000 2.524 31 V HA 0.416 4.534 4.120 -0.003 0.000 0.297 31 V C -2.492 173.590 176.094 -0.020 0.000 1.035 31 V CA -2.183 60.114 62.300 -0.004 0.000 0.867 31 V CB 2.003 33.834 31.823 0.013 0.000 1.004 31 V HN 0.219 nan 8.190 nan 0.000 0.426 32 P HA 0.057 nan 4.420 nan 0.000 0.261 32 P C 0.925 178.186 177.300 -0.065 0.000 1.183 32 P CA 0.063 63.140 63.100 -0.039 0.000 0.761 32 P CB 0.617 32.296 31.700 -0.034 0.000 0.785 33 R N 2.737 123.199 120.500 -0.064 0.000 2.159 33 R HA -0.213 4.125 4.340 -0.003 0.000 0.252 33 R C 2.218 178.441 176.300 -0.128 0.000 1.144 33 R CA 2.419 58.462 56.100 -0.094 0.000 0.961 33 R CB -1.899 28.363 30.300 -0.065 0.000 0.877 33 R HN 0.666 nan 8.270 nan 0.000 0.444 34 S N 1.134 116.778 115.700 -0.094 0.000 2.374 34 S HA -0.195 4.273 4.470 -0.003 0.000 0.227 34 S C 1.750 176.279 174.600 -0.118 0.000 1.037 34 S CA 1.585 59.728 58.200 -0.094 0.000 1.024 34 S CB -0.337 62.824 63.200 -0.064 0.000 0.861 34 S HN 0.496 nan 8.310 nan 0.000 0.456 35 E N 1.036 121.168 120.200 -0.113 0.000 2.358 35 E HA 0.062 4.410 4.350 -0.003 0.000 0.195 35 E C 2.279 178.764 176.600 -0.190 0.000 1.010 35 E CA 0.176 56.506 56.400 -0.116 0.000 0.856 35 E CB -0.136 29.520 29.700 -0.073 0.000 0.795 35 E HN 0.530 nan 8.360 nan 0.000 0.504 36 R N 0.575 120.898 120.500 -0.294 0.000 2.127 36 R HA -0.111 4.227 4.340 -0.003 0.000 0.238 36 R C 2.426 178.176 176.300 -0.916 0.000 1.134 36 R CA 1.165 56.894 56.100 -0.618 0.000 0.975 36 R CB -0.407 29.445 30.300 -0.747 0.000 0.865 36 R HN 0.198 nan 8.270 nan 0.000 0.447 37 G N 0.749 109.219 108.800 -0.550 0.000 2.418 37 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.217 37 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.217 37 G C 1.283 176.064 174.900 -0.198 0.000 1.158 37 G CA 0.626 45.494 45.100 -0.386 0.000 0.771 37 G HN 0.356 nan 8.290 nan 0.000 0.545 38 E N -0.407 119.706 120.200 -0.144 0.000 2.285 38 E HA 0.072 4.420 4.350 -0.003 0.000 0.194 38 E C 2.228 178.824 176.600 -0.006 0.000 0.997 38 E CA -0.021 56.348 56.400 -0.052 0.000 0.845 38 E CB -0.117 29.556 29.700 -0.045 0.000 0.782 38 E HN 0.296 nan 8.360 nan 0.000 0.491 39 L N 0.168 121.374 121.223 -0.028 0.000 2.072 39 L HA -0.082 4.257 4.340 -0.003 0.000 0.205 39 L C 1.569 178.596 176.870 0.262 0.000 1.079 39 L CA 1.428 56.319 54.840 0.085 0.000 0.752 39 L CB -0.607 41.494 42.059 0.069 0.000 0.906 39 L HN 0.190 nan 8.230 nan 0.000 0.436 40 F N 0.909 120.852 119.950 -0.012 0.000 2.134 40 F HA -0.149 4.376 4.527 -0.003 0.000 0.299 40 F C 2.921 178.733 175.800 0.020 0.000 1.097 40 F CA 1.365 59.357 58.000 -0.013 0.000 1.264 40 F CB -1.147 37.820 39.000 -0.055 0.000 1.001 40 F HN 0.207 nan 8.300 nan 0.000 0.479 41 R N 0.712 121.339 120.500 0.211 0.000 2.073 41 R HA -0.169 4.169 4.340 -0.003 0.000 0.234 41 R C 1.877 178.274 176.300 0.161 0.000 1.134 41 R CA 1.990 58.182 56.100 0.155 0.000 0.952 41 R CB -0.463 29.892 30.300 0.091 0.000 0.850 41 R HN 0.307 nan 8.270 nan 0.000 0.433 42 N N -0.191 118.581 118.700 0.120 0.000 2.120 42 N HA -0.142 4.596 4.740 -0.003 0.000 0.188 42 N C 1.777 177.339 175.510 0.087 0.000 1.024 42 N CA 1.211 54.312 53.050 0.085 0.000 0.852 42 N CB -0.135 38.389 38.487 0.062 0.000 1.003 42 N HN 0.316 nan 8.380 nan 0.000 0.424 43 A N 0.495 123.383 122.820 0.114 0.000 1.933 43 A HA -0.151 4.168 4.320 -0.003 0.000 0.218 43 A C 1.937 179.574 177.584 0.089 0.000 1.175 43 A CA 1.001 53.088 52.037 0.084 0.000 0.628 43 A CB -0.765 18.284 19.000 0.082 0.000 0.814 43 A HN 0.355 nan 8.150 nan 0.000 0.444 44 F N 0.610 120.535 119.950 -0.042 0.000 2.060 44 F HA -0.099 4.426 4.527 -0.003 0.000 0.295 44 F C 2.056 177.804 175.800 -0.086 0.000 1.120 44 F CA 1.579 59.527 58.000 -0.087 0.000 1.205 44 F CB -0.368 38.568 39.000 -0.107 0.000 0.986 44 F HN 0.162 nan 8.300 nan 0.000 0.470 45 I N 0.144 120.722 120.570 0.013 0.000 2.151 45 I HA -0.383 3.785 4.170 -0.003 0.000 0.243 45 I C 2.570 178.616 176.117 -0.119 0.000 1.080 45 I CA 1.829 63.075 61.300 -0.090 0.000 1.339 45 I CB -0.841 37.165 38.000 0.010 0.000 1.039 45 I HN 0.289 nan 8.210 nan 0.000 0.409 46 S N 0.689 116.352 115.700 -0.061 0.000 2.423 46 S HA -0.069 4.400 4.470 -0.003 0.000 0.231 46 S C 2.116 176.667 174.600 -0.081 0.000 1.014 46 S CA 0.874 59.042 58.200 -0.054 0.000 0.965 46 S CB -1.084 62.104 63.200 -0.019 0.000 0.785 46 S HN 0.508 nan 8.310 nan 0.000 0.495 47 G N 1.975 110.702 108.800 -0.122 0.000 2.404 47 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.215 47 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.215 47 G C 1.462 176.259 174.900 -0.171 0.000 1.174 47 G CA 1.011 46.027 45.100 -0.139 0.000 0.780 47 G HN 0.382 nan 8.290 nan 0.000 0.537 48 M N 1.143 120.565 119.600 -0.297 0.000 2.319 48 M HA 0.153 4.632 4.480 -0.003 0.000 0.265 48 M C 2.910 179.161 176.300 -0.081 0.000 1.068 48 M CA 0.861 56.013 55.300 -0.247 0.000 1.118 48 M CB -1.012 31.332 32.600 -0.426 0.000 1.395 48 M HN 0.323 nan 8.290 nan 0.000 0.435 49 A N 0.279 123.045 122.820 -0.090 0.000 1.902 49 A HA -0.131 4.188 4.320 -0.003 0.000 0.217 49 A C 2.129 179.692 177.584 -0.034 0.000 1.181 49 A CA 1.220 53.227 52.037 -0.051 0.000 0.623 49 A CB -0.702 18.269 19.000 -0.049 0.000 0.818 49 A HN 0.345 nan 8.150 nan 0.000 0.443 50 L N -0.603 120.601 121.223 -0.033 0.000 2.042 50 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 50 L C 2.370 179.233 176.870 -0.012 0.000 1.076 50 L CA 2.438 57.264 54.840 -0.023 0.000 0.749 50 L CB -1.274 40.776 42.059 -0.015 0.000 0.893 50 L HN 0.721 nan 8.230 nan 0.000 0.432 51 H N -0.457 118.564 119.070 -0.081 0.000 2.352 51 H HA -0.190 4.365 4.556 -0.003 0.000 0.299 51 H C 2.113 177.409 175.328 -0.054 0.000 1.097 51 H CA 2.031 58.036 56.048 -0.072 0.000 1.311 51 H CB 0.091 29.792 29.762 -0.102 0.000 1.377 51 H HN 0.480 nan 8.280 nan 0.000 0.504 52 Q N -0.720 119.000 119.800 -0.134 0.000 2.224 52 Q HA -0.074 4.264 4.340 -0.003 0.000 0.203 52 Q C 1.985 177.901 176.000 -0.140 0.000 0.970 52 Q CA 0.865 56.575 55.803 -0.155 0.000 0.865 52 Q CB 0.084 28.796 28.738 -0.044 0.000 0.922 52 Q HN 0.361 nan 8.270 nan 0.000 0.445 53 L N 0.432 121.591 121.223 -0.105 0.000 2.109 53 L HA 0.032 4.371 4.340 -0.003 0.000 0.207 53 L C 0.386 177.205 176.870 -0.085 0.000 1.086 53 L CA 1.519 56.316 54.840 -0.072 0.000 0.760 53 L CB 0.218 42.248 42.059 -0.049 0.000 0.910 53 L HN 0.153 nan 8.230 nan 0.000 0.437 54 D N -2.214 118.110 120.400 -0.127 0.000 2.530 54 D HA 0.035 4.674 4.640 -0.003 0.000 0.193 54 D C -2.346 173.858 176.300 -0.160 0.000 1.243 54 D CA -0.671 53.255 54.000 -0.122 0.000 0.803 54 D CB 1.833 42.602 40.800 -0.053 0.000 1.955 54 D HN -0.192 nan 8.370 nan 0.000 0.529 55 P HA -0.134 nan 4.420 nan 0.000 0.219 55 P C 1.051 178.368 177.300 0.029 0.000 1.146 55 P CA 0.815 63.837 63.100 -0.130 0.000 0.808 55 P CB 0.474 32.126 31.700 -0.081 0.000 0.779 56 R N -0.575 119.926 120.500 0.002 0.000 2.148 56 R HA 0.032 4.370 4.340 -0.003 0.000 0.227 56 R C 2.662 178.977 176.300 0.025 0.000 1.103 56 R CA 0.598 56.711 56.100 0.021 0.000 0.983 56 R CB -1.145 29.164 30.300 0.014 0.000 0.874 56 R HN 0.194 nan 8.270 nan 0.000 0.451 57 L N 1.111 122.342 121.223 0.014 0.000 1.978 57 L HA -0.175 4.164 4.340 -0.003 0.000 0.218 57 L C -0.597 176.289 176.870 0.027 0.000 1.075 57 L CA 1.842 56.693 54.840 0.019 0.000 0.767 57 L CB -1.140 40.921 42.059 0.004 0.000 0.890 57 L HN 0.201 nan 8.230 nan 0.000 0.434 58 P HA -0.132 nan 4.420 nan 0.000 0.222 58 P C 1.559 178.866 177.300 0.012 0.000 1.147 58 P CA 1.359 64.469 63.100 0.017 0.000 0.790 58 P CB -0.059 31.649 31.700 0.014 0.000 0.780 59 V N -2.136 117.793 119.914 0.025 0.000 3.174 59 V HA -0.012 4.106 4.120 -0.003 0.000 0.254 59 V C 1.994 178.099 176.094 0.019 0.000 1.120 59 V CA 0.766 63.078 62.300 0.020 0.000 1.114 59 V CB -1.043 30.798 31.823 0.029 0.000 0.756 59 V HN -0.145 nan 8.190 nan 0.000 0.467 60 L N 0.055 121.293 121.223 0.026 0.000 2.072 60 L HA 0.093 4.432 4.340 -0.003 0.000 0.205 60 L C 2.382 179.275 176.870 0.038 0.000 1.079 60 L CA 1.954 56.813 54.840 0.033 0.000 0.752 60 L CB -0.946 41.136 42.059 0.039 0.000 0.906 60 L HN 0.308 nan 8.230 nan 0.000 0.436 61 L N -1.553 119.692 121.223 0.037 0.000 2.056 61 L HA -0.199 4.139 4.340 -0.003 0.000 0.207 61 L C 2.341 179.177 176.870 -0.056 0.000 1.078 61 L CA 1.405 56.265 54.840 0.033 0.000 0.749 61 L CB -0.886 41.197 42.059 0.040 0.000 0.901 61 L HN 0.247 nan 8.230 nan 0.000 0.433 62 T N 0.127 114.651 114.554 -0.050 0.000 2.652 62 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 62 T C 2.014 176.688 174.700 -0.043 0.000 1.039 62 T CA 1.482 63.543 62.100 -0.066 0.000 1.153 62 T CB -0.238 68.611 68.868 -0.033 0.000 0.863 62 T HN 0.449 nan 8.240 nan 0.000 0.428 63 A N 0.863 123.677 122.820 -0.010 0.000 1.883 63 A HA -0.041 4.278 4.320 -0.003 0.000 0.217 63 A C 2.301 179.891 177.584 0.010 0.000 1.186 63 A CA 1.411 53.451 52.037 0.005 0.000 0.624 63 A CB -0.808 18.202 19.000 0.017 0.000 0.822 63 A HN 0.549 nan 8.150 nan 0.000 0.444 64 I N -0.542 120.042 120.570 0.022 0.000 2.761 64 I HA 0.025 4.194 4.170 -0.003 0.000 0.261 64 I C 0.643 176.784 176.117 0.041 0.000 1.198 64 I CA 0.025 61.356 61.300 0.053 0.000 1.482 64 I CB -0.001 38.063 38.000 0.106 0.000 1.100 64 I HN 0.256 nan 8.210 nan 0.000 0.445 65 L N 2.412 123.603 121.223 -0.054 0.000 2.747 65 L HA -0.123 4.215 4.340 -0.003 0.000 0.286 65 L C 0.204 177.049 176.870 -0.040 0.000 1.216 65 L CA 1.001 55.746 54.840 -0.157 0.000 0.930 65 L CB -0.296 41.611 42.059 -0.253 0.000 1.216 65 L HN 0.390 nan 8.230 nan 0.000 0.486 66 S N 2.095 117.806 115.700 0.017 0.000 2.688 66 S HA 0.280 4.749 4.470 -0.003 0.000 0.275 66 S C 0.255 174.908 174.600 0.088 0.000 1.175 66 S CA -0.914 57.319 58.200 0.055 0.000 0.818 66 S CB 1.270 64.513 63.200 0.072 0.000 1.157 66 S HN 0.620 nan 8.310 nan 0.000 0.482 67 E N 0.313 120.561 120.200 0.080 0.000 2.515 67 E HA -0.017 4.331 4.350 -0.003 0.000 0.201 67 E C 0.352 177.012 176.600 0.100 0.000 1.071 67 E CA 0.573 57.024 56.400 0.085 0.000 0.880 67 E CB 0.000 29.741 29.700 0.067 0.000 0.828 67 E HN 0.464 nan 8.360 nan 0.000 0.540 68 E N -0.074 120.195 120.200 0.115 0.000 2.481 68 E HA 0.013 4.362 4.350 -0.003 0.000 0.198 68 E C 0.008 176.691 176.600 0.139 0.000 1.027 68 E CA -0.305 56.155 56.400 0.100 0.000 0.900 68 E CB -0.116 29.628 29.700 0.073 0.000 0.993 68 E HN 0.117 nan 8.360 nan 0.000 0.482 69 F N 3.363 123.319 119.950 0.009 0.000 2.635 69 F HA -0.066 4.460 4.527 -0.002 0.000 0.379 69 F C 0.660 176.460 175.800 0.000 0.000 1.094 69 F CA -0.082 57.920 58.000 0.004 0.000 1.300 69 F CB 0.440 39.442 39.000 0.003 0.000 1.035 69 F HN -0.151 nan 8.300 nan 0.000 0.581 70 S N 3.889 119.250 115.700 -0.565 0.000 2.579 70 S HA 0.727 5.195 4.470 -0.003 0.000 0.272 70 S C 0.275 174.538 174.600 -0.560 0.000 1.141 70 S CA -0.523 57.416 58.200 -0.435 0.000 0.843 70 S CB 1.245 64.326 63.200 -0.199 0.000 1.122 70 S HN 1.022 nan 8.310 nan 0.000 0.468 71 A N 1.154 123.762 122.820 -0.354 0.000 1.917 71 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 71 A C 1.668 179.107 177.584 -0.240 0.000 1.182 71 A CA 2.457 54.322 52.037 -0.287 0.000 0.633 71 A CB -1.562 17.333 19.000 -0.175 0.000 0.819 71 A HN 1.001 nan 8.150 nan 0.000 0.448 72 D N -0.986 119.306 120.400 -0.181 0.000 2.149 72 D HA -0.189 4.449 4.640 -0.003 0.000 0.198 72 D C 2.165 178.399 176.300 -0.110 0.000 0.990 72 D CA 1.685 55.617 54.000 -0.113 0.000 0.839 72 D CB -0.108 40.648 40.800 -0.073 0.000 0.948 72 D HN 0.629 nan 8.370 nan 0.000 0.460 73 Q N -0.645 119.057 119.800 -0.165 0.000 2.119 73 Q HA -0.083 4.256 4.340 -0.003 0.000 0.201 73 Q C 2.335 178.286 176.000 -0.081 0.000 0.972 73 Q CA 0.878 56.622 55.803 -0.099 0.000 0.847 73 Q CB 0.197 28.887 28.738 -0.081 0.000 0.903 73 Q HN 0.258 nan 8.270 nan 0.000 0.433 74 V N 0.208 120.017 119.914 -0.176 0.000 2.358 74 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 74 V C 2.234 178.273 176.094 -0.091 0.000 1.047 74 V CA 1.379 63.621 62.300 -0.098 0.000 1.035 74 V CB -0.446 31.292 31.823 -0.142 0.000 0.658 74 V HN 0.176 nan 8.190 nan 0.000 0.452 75 V N -0.076 119.762 119.914 -0.126 0.000 2.407 75 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 75 V C 2.526 178.615 176.094 -0.008 0.000 1.055 75 V CA 2.551 64.773 62.300 -0.130 0.000 1.049 75 V CB -1.121 30.626 31.823 -0.127 0.000 0.662 75 V HN 0.609 nan 8.190 nan 0.000 0.455 76 T N 0.510 115.070 114.554 0.011 0.000 2.643 76 T HA -0.142 4.207 4.350 -0.003 0.000 0.264 76 T C 1.896 176.627 174.700 0.051 0.000 1.045 76 T CA 1.444 63.573 62.100 0.049 0.000 1.155 76 T CB -0.372 68.516 68.868 0.033 0.000 0.863 76 T HN 0.170 nan 8.240 nan 0.000 0.420 77 L N 0.833 122.078 121.223 0.036 0.000 2.081 77 L HA -0.012 4.327 4.340 -0.003 0.000 0.212 77 L C 2.320 179.213 176.870 0.039 0.000 1.080 77 L CA 1.230 56.095 54.840 0.042 0.000 0.754 77 L CB -1.193 40.896 42.059 0.050 0.000 0.893 77 L HN 0.265 nan 8.230 nan 0.000 0.433 78 L N -1.003 120.234 121.223 0.023 0.000 2.046 78 L HA -0.264 4.074 4.340 -0.003 0.000 0.208 78 L C 2.607 179.533 176.870 0.093 0.000 1.077 78 L CA 1.719 56.569 54.840 0.017 0.000 0.747 78 L CB -0.258 41.758 42.059 -0.072 0.000 0.896 78 L HN 0.502 nan 8.230 nan 0.000 0.432 79 S N -1.933 113.857 115.700 0.150 0.000 2.395 79 S HA -0.151 4.318 4.470 -0.003 0.000 0.225 79 S C 1.794 176.461 174.600 0.112 0.000 1.027 79 S CA 0.249 58.570 58.200 0.203 0.000 0.965 79 S CB -0.270 63.085 63.200 0.258 0.000 0.812 79 S HN 0.369 nan 8.310 nan 0.000 0.482 80 Q N 0.595 120.444 119.800 0.081 0.000 2.437 80 Q HA 0.055 4.393 4.340 -0.003 0.000 0.210 80 Q C 1.434 177.461 176.000 0.044 0.000 0.972 80 Q CA 1.194 57.029 55.803 0.054 0.000 0.903 80 Q CB -0.415 28.350 28.738 0.045 0.000 0.967 80 Q HN 0.632 nan 8.270 nan 0.000 0.486 81 T N -1.796 112.788 114.554 0.049 0.000 3.004 81 T HA 0.117 4.465 4.350 -0.003 0.000 0.266 81 T C 1.178 175.899 174.700 0.035 0.000 0.986 81 T CA 0.403 62.523 62.100 0.034 0.000 0.902 81 T CB 0.463 69.346 68.868 0.025 0.000 1.118 81 T HN 0.087 nan 8.240 nan 0.000 0.522 82 T N -1.047 113.544 114.554 0.061 0.000 3.010 82 T HA 0.410 4.758 4.350 -0.003 0.000 0.252 82 T C 1.267 176.017 174.700 0.084 0.000 0.963 82 T CA 0.788 62.930 62.100 0.070 0.000 0.952 82 T CB 0.521 69.445 68.868 0.094 0.000 1.182 82 T HN 0.409 nan 8.240 nan 0.000 0.495 83 G N 0.810 109.669 108.800 0.099 0.000 2.179 83 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.220 83 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.220 83 G C -0.007 174.938 174.900 0.076 0.000 0.990 83 G CA -0.180 44.959 45.100 0.065 0.000 0.646 83 G HN 0.477 nan 8.290 nan 0.000 0.517 84 W N 2.591 123.886 121.300 -0.010 0.000 2.257 84 W HA 0.545 5.205 4.660 -0.001 0.000 0.337 84 W C 0.442 176.955 176.519 -0.009 0.000 1.321 84 W CA 0.743 58.082 57.345 -0.010 0.000 1.267 84 W CB 0.406 29.859 29.460 -0.011 0.000 1.187 84 W HN 0.127 nan 8.180 nan 0.000 0.565 85 K N 6.009 125.767 120.400 -1.070 0.000 2.532 85 K HA 0.354 4.672 4.320 -0.003 0.000 0.265 85 K C -2.368 173.386 176.600 -1.410 0.000 0.948 85 K CA -1.852 53.861 56.287 -0.957 0.000 0.842 85 K CB 1.857 34.097 32.500 -0.432 0.000 1.392 85 K HN 0.149 nan 8.250 nan 0.000 0.436 86 P HA -0.013 nan 4.420 nan 0.000 0.271 86 P C -0.283 176.793 177.300 -0.373 0.000 1.238 86 P CA -0.043 62.732 63.100 -0.541 0.000 0.794 86 P CB 0.652 32.241 31.700 -0.185 0.000 0.959 87 S N -0.308 115.270 115.700 -0.203 0.000 4.400 87 S HA 0.147 4.615 4.470 -0.003 0.000 0.209 87 S C 1.047 175.598 174.600 -0.081 0.000 1.056 87 S CA -0.482 57.633 58.200 -0.141 0.000 1.814 87 S CB -0.213 62.929 63.200 -0.097 0.000 0.808 87 S HN 0.389 nan 8.310 nan 0.000 0.749 88 Q N 0.689 120.459 119.800 -0.050 0.000 2.482 88 Q HA 0.268 4.606 4.340 -0.003 0.000 0.209 88 Q C 1.590 177.579 176.000 -0.018 0.000 0.961 88 Q CA 0.442 56.226 55.803 -0.032 0.000 0.945 88 Q CB -0.358 28.367 28.738 -0.022 0.000 1.012 88 Q HN 0.725 nan 8.270 nan 0.000 0.515 89 A N 0.892 123.703 122.820 -0.015 0.000 2.277 89 A HA -0.158 4.160 4.320 -0.003 0.000 0.208 89 A C 1.296 178.882 177.584 0.004 0.000 1.202 89 A CA 0.855 52.897 52.037 0.008 0.000 0.762 89 A CB -0.050 18.971 19.000 0.035 0.000 0.770 89 A HN 0.233 nan 8.150 nan 0.000 0.487 90 D N -0.085 120.308 120.400 -0.011 0.000 2.201 90 D HA -0.043 4.595 4.640 -0.003 0.000 0.209 90 D C 1.877 178.173 176.300 -0.006 0.000 0.961 90 D CA 0.577 54.571 54.000 -0.011 0.000 0.861 90 D CB -0.022 40.764 40.800 -0.024 0.000 0.997 90 D HN 0.313 nan 8.370 nan 0.000 0.486 91 I N 1.676 122.241 120.570 -0.008 0.000 2.185 91 I HA -0.280 3.888 4.170 -0.003 0.000 0.246 91 I C 2.406 178.523 176.117 -0.001 0.000 1.088 91 I CA 1.188 62.484 61.300 -0.006 0.000 1.347 91 I CB -0.815 37.181 38.000 -0.006 0.000 1.041 91 I HN 0.025 nan 8.210 nan 0.000 0.415 92 R N 0.696 121.197 120.500 0.002 0.000 2.082 92 R HA -0.140 4.199 4.340 -0.003 0.000 0.228 92 R C 2.436 178.740 176.300 0.007 0.000 1.140 92 R CA 1.779 57.883 56.100 0.006 0.000 0.920 92 R CB -0.653 29.654 30.300 0.011 0.000 0.828 92 R HN 0.367 nan 8.270 nan 0.000 0.430 93 A N 0.773 123.599 122.820 0.009 0.000 1.997 93 A HA -0.161 4.157 4.320 -0.003 0.000 0.221 93 A C 2.177 179.764 177.584 0.005 0.000 1.172 93 A CA 1.721 53.764 52.037 0.009 0.000 0.645 93 A CB -0.672 18.335 19.000 0.012 0.000 0.813 93 A HN 0.199 nan 8.150 nan 0.000 0.454 94 V N -0.269 119.646 119.914 0.002 0.000 3.330 94 V HA -0.155 3.963 4.120 -0.003 0.000 0.273 94 V C 1.857 177.952 176.094 0.001 0.000 1.179 94 V CA 1.476 63.777 62.300 0.000 0.000 1.174 94 V CB -1.053 30.768 31.823 -0.002 0.000 0.794 94 V HN 0.537 nan 8.190 nan 0.000 0.527 95 L N -1.052 120.173 121.223 0.002 0.000 3.076 95 L HA 0.656 4.994 4.340 -0.003 0.000 0.173 95 L C 0.878 177.749 176.870 0.003 0.000 1.343 95 L CA 1.043 55.884 54.840 0.002 0.000 0.894 95 L CB -0.530 41.531 42.059 0.002 0.000 1.372 95 L HN 0.294 nan 8.230 nan 0.000 0.565 96 T N 0.000 114.556 114.554 0.004 0.000 3.816 96 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 96 T CA 0.000 nan 62.100 nan 0.000 1.349 96 T CB 0.000 nan 68.868 nan 0.000 0.612 96 T HN 0.000 nan 8.240 nan 0.000 0.658