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 2gim_1_C DATA FIRST_RESID 0 DATA SEQUENCE METYTVKLGS DKGLLVFEPA KLTIKPGDTV EFLNNKVPPH NVVFDAALNP DATA SEQUENCE AKSADLAKSL SHKQLLMSPG QSTSTTFPAD APAGEYTFYC EPHRGAGMVG DATA SEQUENCE KITVAG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.229 176.300 -0.118 0.000 1.140 0 M CA 0.000 55.263 55.300 -0.063 0.000 0.988 0 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 1 E N 1.086 121.176 120.200 -0.183 0.000 2.256 1 E HA 0.708 5.069 4.350 0.019 0.000 0.267 1 E C -0.955 175.378 176.600 -0.444 0.000 0.892 1 E CA -0.651 55.518 56.400 -0.385 0.000 0.775 1 E CB 2.257 31.579 29.700 -0.629 0.000 1.207 1 E HN 0.582 nan 8.360 nan 0.000 0.420 2 T N 2.299 116.578 114.554 -0.458 0.000 2.749 2 T HA 0.441 4.802 4.350 0.019 0.000 0.287 2 T C -0.656 173.723 174.700 -0.535 0.000 0.970 2 T CA -0.337 61.541 62.100 -0.369 0.000 0.980 2 T CB -0.008 68.744 68.868 -0.193 0.000 0.924 2 T HN 0.186 nan 8.240 nan 0.000 0.456 3 Y N 1.059 121.296 120.300 -0.106 0.000 2.420 3 Y HA 0.487 5.034 4.550 -0.004 0.000 0.334 3 Y C 1.033 176.841 175.900 -0.154 0.000 1.094 3 Y CA -1.021 57.009 58.100 -0.117 0.000 1.126 3 Y CB 1.547 39.929 38.460 -0.131 0.000 1.217 3 Y HN 0.435 nan 8.280 nan 0.000 0.462 4 T N 2.838 117.421 114.554 0.048 0.000 2.794 4 T HA 0.537 4.899 4.350 0.019 0.000 0.280 4 T C -0.832 173.850 174.700 -0.029 0.000 0.987 4 T CA -0.663 61.419 62.100 -0.030 0.000 0.993 4 T CB 1.004 69.868 68.868 -0.005 0.000 0.939 4 T HN 0.310 nan 8.240 nan 0.000 0.449 5 V N 4.381 124.242 119.914 -0.088 0.000 2.407 5 V HA 0.345 4.476 4.120 0.019 0.000 0.291 5 V C 0.091 176.282 176.094 0.162 0.000 1.018 5 V CA -1.044 61.282 62.300 0.044 0.000 0.842 5 V CB 1.530 33.367 31.823 0.024 0.000 0.996 5 V HN 0.758 nan 8.190 nan 0.000 0.426 6 K N 4.777 125.271 120.400 0.157 0.000 2.270 6 K HA 0.523 4.854 4.320 0.019 0.000 0.276 6 K C -0.763 175.922 176.600 0.142 0.000 1.023 6 K CA -0.309 56.059 56.287 0.135 0.000 0.955 6 K CB 1.010 33.557 32.500 0.080 0.000 0.975 6 K HN 0.507 nan 8.250 nan 0.000 0.471 7 L N 2.636 123.897 121.223 0.063 0.000 2.272 7 L HA 0.344 4.695 4.340 0.019 0.000 0.284 7 L C 0.376 177.035 176.870 -0.352 0.000 1.045 7 L CA -0.287 54.428 54.840 -0.209 0.000 0.842 7 L CB 0.674 42.663 42.059 -0.117 0.000 1.224 7 L HN 0.915 nan 8.230 nan 0.000 0.430 8 G N 1.808 110.373 108.800 -0.392 0.000 3.039 8 G HA2 -0.141 3.830 3.960 0.019 0.000 0.686 8 G HA3 -0.141 3.830 3.960 0.019 0.000 0.686 8 G C -0.243 174.629 174.900 -0.047 0.000 1.066 8 G CA -0.280 44.736 45.100 -0.140 0.000 0.774 8 G HN 0.727 nan 8.290 nan 0.000 0.591 9 S N 0.902 116.583 115.700 -0.032 0.000 2.632 9 S HA 0.543 5.024 4.470 0.019 0.000 0.267 9 S C 1.094 175.700 174.600 0.009 0.000 1.276 9 S CA 0.373 58.572 58.200 -0.003 0.000 0.998 9 S CB 1.609 64.807 63.200 -0.003 0.000 0.953 9 S HN 0.541 nan 8.310 nan 0.000 0.547 10 D N 1.287 121.696 120.400 0.016 0.000 2.182 10 D HA -0.127 4.525 4.640 0.019 0.000 0.201 10 D C 1.533 177.840 176.300 0.012 0.000 0.986 10 D CA 1.436 55.447 54.000 0.017 0.000 0.847 10 D CB -0.163 40.647 40.800 0.018 0.000 0.942 10 D HN 0.826 nan 8.370 nan 0.000 0.467 11 K N -0.259 120.145 120.400 0.006 0.000 2.505 11 K HA 0.238 4.569 4.320 0.019 0.000 0.192 11 K C 1.163 177.761 176.600 -0.004 0.000 1.025 11 K CA 0.599 56.887 56.287 0.002 0.000 1.086 11 K CB 0.208 32.708 32.500 -0.000 0.000 0.840 11 K HN 0.054 nan 8.250 nan 0.000 0.514 12 G N 1.586 110.384 108.800 -0.003 0.000 2.143 12 G HA2 -0.252 3.720 3.960 0.019 0.000 0.249 12 G HA3 -0.252 3.720 3.960 0.019 0.000 0.249 12 G C 0.012 174.894 174.900 -0.031 0.000 0.981 12 G CA -0.048 45.046 45.100 -0.010 0.000 0.665 12 G HN 0.238 nan 8.290 nan 0.000 0.528 13 L N 0.080 121.282 121.223 -0.034 0.000 2.418 13 L HA 0.439 4.790 4.340 0.019 0.000 0.265 13 L C 1.376 178.195 176.870 -0.086 0.000 1.143 13 L CA -0.773 54.035 54.840 -0.054 0.000 0.809 13 L CB 0.845 42.880 42.059 -0.038 0.000 1.124 13 L HN -0.024 nan 8.230 nan 0.000 0.456 14 L N 4.358 125.508 121.223 -0.123 0.000 2.437 14 L HA 0.179 4.531 4.340 0.019 0.000 0.243 14 L C -0.143 176.631 176.870 -0.160 0.000 1.346 14 L CA -0.252 54.478 54.840 -0.184 0.000 1.233 14 L CB -0.524 41.374 42.059 -0.267 0.000 1.436 14 L HN 0.439 nan 8.230 nan 0.000 0.416 15 V N -3.276 116.533 119.914 -0.176 0.000 3.130 15 V HA 0.569 4.700 4.120 0.019 0.000 0.310 15 V C -0.413 175.543 176.094 -0.230 0.000 1.158 15 V CA -1.105 61.104 62.300 -0.151 0.000 1.029 15 V CB 1.928 33.735 31.823 -0.027 0.000 1.057 15 V HN 0.064 nan 8.190 nan 0.000 0.436 16 F N 1.072 121.037 119.950 0.024 0.000 2.429 16 F HA 0.612 5.143 4.527 0.007 0.000 0.348 16 F C 0.699 176.542 175.800 0.072 0.000 1.109 16 F CA 0.192 58.248 58.000 0.093 0.000 1.232 16 F CB 0.889 40.014 39.000 0.208 0.000 1.157 16 F HN 0.791 nan 8.300 nan 0.000 0.564 17 E N 5.467 125.816 120.200 0.248 0.000 2.373 17 E HA 0.314 4.675 4.350 0.019 0.000 0.251 17 E C -2.778 173.901 176.600 0.133 0.000 0.923 17 E CA -2.303 54.185 56.400 0.146 0.000 0.798 17 E CB 1.464 31.213 29.700 0.081 0.000 1.303 17 E HN 0.194 nan 8.360 nan 0.000 0.412 18 P HA 0.142 nan 4.420 nan 0.000 0.274 18 P C -0.190 177.216 177.300 0.177 0.000 1.246 18 P CA -0.117 63.047 63.100 0.106 0.000 0.795 18 P CB 1.599 33.330 31.700 0.051 0.000 1.006 19 A N 1.389 124.296 122.820 0.144 0.000 2.220 19 A HA 0.103 4.434 4.320 0.019 0.000 0.211 19 A C 0.775 178.401 177.584 0.070 0.000 1.176 19 A CA 0.584 52.711 52.037 0.150 0.000 0.834 19 A CB -0.325 18.743 19.000 0.114 0.000 0.868 19 A HN 0.626 nan 8.150 nan 0.000 0.488 20 K N -0.632 119.805 120.400 0.061 0.000 2.469 20 K HA 0.812 5.143 4.320 0.019 0.000 0.254 20 K C -1.524 175.082 176.600 0.010 0.000 0.939 20 K CA -0.686 55.626 56.287 0.041 0.000 0.812 20 K CB 2.016 34.524 32.500 0.014 0.000 1.301 20 K HN 0.067 nan 8.250 nan 0.000 0.433 21 L N 1.343 122.558 121.223 -0.013 0.000 2.549 21 L HA 0.377 4.728 4.340 0.019 0.000 0.259 21 L C -1.590 175.180 176.870 -0.167 0.000 0.934 21 L CA -0.349 54.411 54.840 -0.133 0.000 0.865 21 L CB 2.935 44.894 42.059 -0.167 0.000 1.352 21 L HN 0.894 nan 8.230 nan 0.000 0.410 22 T N 5.285 119.698 114.554 -0.235 0.000 2.794 22 T HA 0.624 4.985 4.350 0.019 0.000 0.280 22 T C -0.145 174.371 174.700 -0.306 0.000 0.987 22 T CA -0.258 61.719 62.100 -0.205 0.000 0.993 22 T CB 1.155 69.947 68.868 -0.127 0.000 0.939 22 T HN 0.536 nan 8.240 nan 0.000 0.449 23 I N -0.591 119.822 120.570 -0.261 0.000 3.322 23 I HA 0.745 4.926 4.170 0.019 0.000 0.313 23 I C -1.051 174.982 176.117 -0.138 0.000 1.129 23 I CA -1.527 59.643 61.300 -0.216 0.000 0.963 23 I CB 2.057 39.869 38.000 -0.314 0.000 1.273 23 I HN 0.294 nan 8.210 nan 0.000 0.473 24 K N 1.213 121.570 120.400 -0.071 0.000 2.166 24 K HA 0.542 4.874 4.320 0.019 0.000 0.245 24 K C -2.622 173.931 176.600 -0.078 0.000 0.967 24 K CA -1.701 54.552 56.287 -0.057 0.000 0.863 24 K CB 1.009 33.503 32.500 -0.010 0.000 1.107 24 K HN 0.394 nan 8.250 nan 0.000 0.436 25 P HA -0.059 nan 4.420 nan 0.000 0.265 25 P C 0.540 177.853 177.300 0.021 0.000 1.193 25 P CA 0.734 63.842 63.100 0.013 0.000 0.765 25 P CB 0.501 32.225 31.700 0.039 0.000 0.823 26 G N 1.543 110.376 108.800 0.055 0.000 2.213 26 G HA2 -0.178 3.794 3.960 0.019 0.000 0.236 26 G HA3 -0.178 3.794 3.960 0.019 0.000 0.236 26 G C 0.011 174.932 174.900 0.033 0.000 0.991 26 G CA -0.159 44.966 45.100 0.041 0.000 0.629 26 G HN 0.517 nan 8.290 nan 0.000 0.517 27 D N 0.864 121.276 120.400 0.020 0.000 2.358 27 D HA 0.589 5.241 4.640 0.019 0.000 0.244 27 D C 0.425 176.758 176.300 0.055 0.000 1.163 27 D CA 0.624 54.628 54.000 0.006 0.000 0.945 27 D CB 1.017 41.832 40.800 0.025 0.000 1.152 27 D HN 0.083 nan 8.370 nan 0.000 0.451 28 T N 0.299 114.865 114.554 0.020 0.000 2.829 28 T HA 0.467 4.829 4.350 0.019 0.000 0.280 28 T C -0.425 174.294 174.700 0.031 0.000 0.999 28 T CA -0.636 61.497 62.100 0.056 0.000 0.983 28 T CB 1.414 70.282 68.868 0.001 0.000 0.968 28 T HN -0.036 nan 8.240 nan 0.000 0.446 29 V N 3.146 123.086 119.914 0.042 0.000 2.384 29 V HA 0.413 4.545 4.120 0.019 0.000 0.287 29 V C 0.196 176.125 176.094 -0.275 0.000 1.020 29 V CA -0.825 61.383 62.300 -0.154 0.000 0.850 29 V CB 1.471 33.129 31.823 -0.276 0.000 0.987 29 V HN 0.848 nan 8.190 nan 0.000 0.436 30 E N 4.325 124.358 120.200 -0.278 0.000 2.174 30 E HA 0.458 4.819 4.350 0.019 0.000 0.282 30 E C -1.664 174.751 176.600 -0.309 0.000 0.992 30 E CA -0.522 55.764 56.400 -0.191 0.000 0.803 30 E CB 1.011 30.664 29.700 -0.079 0.000 1.090 30 E HN 0.524 nan 8.360 nan 0.000 0.396 31 F N 4.236 124.199 119.950 0.022 0.000 2.427 31 F HA 0.326 4.875 4.527 0.038 0.000 0.346 31 F C -0.142 175.684 175.800 0.043 0.000 1.120 31 F CA -0.973 57.063 58.000 0.060 0.000 1.033 31 F CB 1.203 40.248 39.000 0.075 0.000 1.126 31 F HN 0.336 nan 8.300 nan 0.000 0.462 32 L N 4.916 126.271 121.223 0.220 0.000 2.319 32 L HA 0.339 4.690 4.340 0.019 0.000 0.281 32 L C -0.130 176.827 176.870 0.146 0.000 1.005 32 L CA -0.556 54.366 54.840 0.137 0.000 0.828 32 L CB 1.052 43.164 42.059 0.088 0.000 1.227 32 L HN 0.575 nan 8.230 nan 0.000 0.415 33 N N 3.218 122.002 118.700 0.141 0.000 2.411 33 N HA -0.101 4.650 4.740 0.019 0.000 0.265 33 N C 0.124 175.713 175.510 0.131 0.000 1.266 33 N CA 0.292 53.441 53.050 0.165 0.000 0.889 33 N CB 0.556 39.126 38.487 0.138 0.000 1.069 33 N HN 0.786 nan 8.380 nan 0.000 0.476 34 N N 3.256 122.043 118.700 0.145 0.000 2.909 34 N HA 0.219 4.970 4.740 0.019 0.000 0.243 34 N C -1.090 174.480 175.510 0.100 0.000 1.018 34 N CA 0.774 53.883 53.050 0.099 0.000 1.068 34 N CB 0.729 39.259 38.487 0.072 0.000 1.651 34 N HN 0.441 nan 8.380 nan 0.000 0.509 35 K N -0.416 120.066 120.400 0.136 0.000 2.536 35 K HA 0.400 4.731 4.320 0.019 0.000 0.269 35 K C -1.113 175.595 176.600 0.180 0.000 0.965 35 K CA -0.782 55.572 56.287 0.112 0.000 0.860 35 K CB 3.308 35.846 32.500 0.063 0.000 1.423 35 K HN -0.129 nan 8.250 nan 0.000 0.438 36 V N 0.422 120.385 119.914 0.082 0.000 6.125 36 V HA -0.174 3.957 4.120 0.019 0.000 0.281 36 V C -1.984 174.062 176.094 -0.080 0.000 0.591 36 V CA 0.111 62.428 62.300 0.028 0.000 0.617 36 V CB -1.926 29.896 31.823 -0.002 0.000 0.336 36 V HN 0.743 nan 8.190 nan 0.000 0.650 37 P HA 0.420 nan 4.420 nan 0.000 0.271 37 P C -2.358 174.847 177.300 -0.159 0.000 1.244 37 P CA -0.689 62.223 63.100 -0.312 0.000 0.793 37 P CB 0.432 32.047 31.700 -0.142 0.000 0.984 38 P HA 0.431 nan 4.420 nan 0.000 0.292 38 P C -1.028 176.012 177.300 -0.433 0.000 1.300 38 P CA -0.330 62.586 63.100 -0.307 0.000 0.900 38 P CB 1.242 32.842 31.700 -0.165 0.000 1.139 39 H N 1.261 120.324 119.070 -0.011 0.000 2.637 39 H HA 0.480 5.050 4.556 0.023 0.000 0.363 39 H C 0.068 175.401 175.328 0.009 0.000 1.131 39 H CA -0.290 55.752 56.048 -0.010 0.000 1.183 39 H CB 2.226 32.013 29.762 0.041 0.000 1.637 39 H HN 0.546 nan 8.280 nan 0.000 0.531 40 N N 0.057 118.855 118.700 0.163 0.000 2.831 40 N HA 0.385 5.136 4.740 0.019 0.000 0.276 40 N C -1.508 174.084 175.510 0.138 0.000 1.416 40 N CA -0.840 52.286 53.050 0.126 0.000 0.799 40 N CB 1.268 39.805 38.487 0.084 0.000 1.554 40 N HN 0.175 nan 8.380 nan 0.000 0.541 41 V N 0.363 120.308 119.914 0.050 0.000 2.380 41 V HA 0.453 4.584 4.120 0.019 0.000 0.286 41 V C -0.809 175.206 176.094 -0.132 0.000 1.015 41 V CA -0.738 61.507 62.300 -0.092 0.000 0.834 41 V CB 1.120 32.684 31.823 -0.431 0.000 1.009 41 V HN 0.527 nan 8.190 nan 0.000 0.428 42 V N 5.437 125.204 119.914 -0.246 0.000 2.376 42 V HA 0.477 4.608 4.120 0.019 0.000 0.287 42 V C -0.363 175.409 176.094 -0.537 0.000 1.015 42 V CA -0.517 61.591 62.300 -0.320 0.000 0.834 42 V CB 1.306 32.943 31.823 -0.311 0.000 1.001 42 V HN 0.626 nan 8.190 nan 0.000 0.428 43 F N 2.665 122.462 119.950 -0.255 0.000 2.443 43 F HA 0.236 4.772 4.527 0.014 0.000 0.353 43 F C 0.996 176.727 175.800 -0.114 0.000 1.101 43 F CA -0.118 57.806 58.000 -0.128 0.000 1.226 43 F CB 0.481 39.457 39.000 -0.040 0.000 1.140 43 F HN 0.455 nan 8.300 nan 0.000 0.557 44 D N 2.524 122.980 120.400 0.095 0.000 2.348 44 D HA 0.169 4.820 4.640 0.019 0.000 0.253 44 D C 0.753 177.135 176.300 0.137 0.000 1.161 44 D CA 0.094 54.184 54.000 0.151 0.000 0.876 44 D CB 1.612 42.539 40.800 0.212 0.000 1.160 44 D HN 0.673 nan 8.370 nan 0.000 0.459 45 A N 3.705 126.589 122.820 0.106 0.000 2.067 45 A HA 0.012 4.343 4.320 0.019 0.000 0.219 45 A C 1.861 179.474 177.584 0.048 0.000 1.158 45 A CA 1.610 53.687 52.037 0.067 0.000 0.661 45 A CB -0.072 18.960 19.000 0.053 0.000 0.801 45 A HN 0.622 nan 8.150 nan 0.000 0.452 46 A N -0.790 122.064 122.820 0.057 0.000 1.956 46 A HA 0.359 4.691 4.320 0.019 0.000 0.212 46 A C 1.346 178.942 177.584 0.021 0.000 1.188 46 A CA 0.333 52.390 52.037 0.033 0.000 0.675 46 A CB -0.151 18.871 19.000 0.037 0.000 0.845 46 A HN 0.361 nan 8.150 nan 0.000 0.455 47 L N 1.801 123.051 121.223 0.045 0.000 2.998 47 L HA 0.191 4.543 4.340 0.019 0.000 0.234 47 L C -0.298 176.571 176.870 -0.003 0.000 1.350 47 L CA -0.444 54.416 54.840 0.033 0.000 1.202 47 L CB -1.097 41.006 42.059 0.073 0.000 1.583 47 L HN 0.603 nan 8.230 nan 0.000 0.456 48 N N -2.934 115.716 118.700 -0.084 0.000 2.380 48 N HA 0.471 5.222 4.740 0.019 0.000 0.290 48 N C -2.424 172.905 175.510 -0.302 0.000 1.236 48 N CA -1.842 51.014 53.050 -0.322 0.000 0.780 48 N CB 1.162 39.465 38.487 -0.307 0.000 1.438 48 N HN -0.322 nan 8.380 nan 0.000 0.491 49 P HA -0.036 nan 4.420 nan 0.000 0.220 49 P C 0.510 177.745 177.300 -0.107 0.000 1.148 49 P CA 1.348 64.327 63.100 -0.202 0.000 0.803 49 P CB 0.087 31.691 31.700 -0.160 0.000 0.782 50 A N -0.914 121.846 122.820 -0.100 0.000 2.238 50 A HA 0.071 4.402 4.320 0.019 0.000 0.210 50 A C 0.641 178.203 177.584 -0.036 0.000 1.179 50 A CA 0.041 52.052 52.037 -0.043 0.000 0.827 50 A CB -0.685 18.305 19.000 -0.017 0.000 0.856 50 A HN 0.032 nan 8.150 nan 0.000 0.488 51 K N 0.274 120.644 120.400 -0.050 0.000 3.148 51 K HA -0.144 4.187 4.320 0.019 0.000 0.267 51 K C -0.066 176.526 176.600 -0.013 0.000 0.996 51 K CA 0.817 57.088 56.287 -0.026 0.000 0.737 51 K CB -1.979 30.512 32.500 -0.016 0.000 1.308 51 K HN 0.472 nan 8.250 nan 0.000 0.470 52 S N -0.497 115.194 115.700 -0.015 0.000 2.448 52 S HA 0.570 5.052 4.470 0.019 0.000 0.320 52 S C 1.293 175.891 174.600 -0.003 0.000 1.071 52 S CA -0.010 58.185 58.200 -0.009 0.000 1.113 52 S CB 1.594 64.788 63.200 -0.010 0.000 0.972 52 S HN 0.362 nan 8.310 nan 0.000 0.465 53 A N 4.552 127.372 122.820 -0.000 0.000 1.908 53 A HA -0.092 4.239 4.320 0.019 0.000 0.218 53 A C 1.759 179.335 177.584 -0.013 0.000 1.181 53 A CA 2.055 54.093 52.037 0.002 0.000 0.627 53 A CB -0.858 18.145 19.000 0.004 0.000 0.818 53 A HN 0.802 nan 8.150 nan 0.000 0.445 54 D N -0.268 120.119 120.400 -0.021 0.000 2.104 54 D HA -0.146 4.506 4.640 0.019 0.000 0.194 54 D C 1.899 178.163 176.300 -0.061 0.000 0.994 54 D CA 1.001 54.979 54.000 -0.037 0.000 0.830 54 D CB -0.372 40.409 40.800 -0.032 0.000 0.959 54 D HN 0.397 nan 8.370 nan 0.000 0.452 55 L N 0.302 121.494 121.223 -0.052 0.000 2.027 55 L HA -0.167 4.184 4.340 0.019 0.000 0.206 55 L C 2.257 179.049 176.870 -0.130 0.000 1.074 55 L CA 1.359 56.150 54.840 -0.081 0.000 0.745 55 L CB -0.319 41.728 42.059 -0.019 0.000 0.898 55 L HN -0.006 nan 8.230 nan 0.000 0.433 56 A N -0.087 122.699 122.820 -0.056 0.000 1.883 56 A HA -0.234 4.097 4.320 0.019 0.000 0.217 56 A C 2.141 179.677 177.584 -0.081 0.000 1.186 56 A CA 1.687 53.710 52.037 -0.023 0.000 0.624 56 A CB -0.383 18.659 19.000 0.069 0.000 0.822 56 A HN 0.298 nan 8.150 nan 0.000 0.444 57 K N 0.721 121.077 120.400 -0.074 0.000 2.147 57 K HA -0.094 4.237 4.320 0.019 0.000 0.205 57 K C 2.255 178.757 176.600 -0.163 0.000 1.049 57 K CA 1.609 57.842 56.287 -0.089 0.000 0.936 57 K CB -0.908 31.558 32.500 -0.056 0.000 0.722 57 K HN 0.691 nan 8.250 nan 0.000 0.446 58 S N 0.339 115.921 115.700 -0.197 0.000 2.481 58 S HA 0.008 4.490 4.470 0.019 0.000 0.231 58 S C 1.818 176.196 174.600 -0.371 0.000 0.996 58 S CA 0.471 58.531 58.200 -0.232 0.000 0.942 58 S CB -0.284 62.796 63.200 -0.200 0.000 0.768 58 S HN 0.209 nan 8.310 nan 0.000 0.520 59 L N 1.026 121.940 121.223 -0.515 0.000 2.585 59 L HA 0.312 4.663 4.340 0.019 0.000 0.226 59 L C 0.643 177.127 176.870 -0.644 0.000 1.113 59 L CA -0.193 54.156 54.840 -0.817 0.000 0.876 59 L CB 0.017 41.132 42.059 -1.574 0.000 1.072 59 L HN 0.166 nan 8.230 nan 0.000 0.468 60 S N -1.077 114.354 115.700 -0.448 0.000 2.713 60 S HA 0.456 4.938 4.470 0.019 0.000 0.283 60 S C -0.334 173.851 174.600 -0.692 0.000 1.161 60 S CA -0.380 57.635 58.200 -0.308 0.000 0.999 60 S CB 0.760 63.912 63.200 -0.080 0.000 1.039 60 S HN 0.176 nan 8.310 nan 0.000 0.548 61 H N 1.408 120.467 119.070 -0.019 0.000 2.651 61 H HA 0.173 4.742 4.556 0.022 0.000 0.252 61 H C -0.279 175.041 175.328 -0.013 0.000 1.365 61 H CA -0.450 55.587 56.048 -0.018 0.000 1.539 61 H CB 0.587 30.335 29.762 -0.023 0.000 1.621 61 H HN 0.561 nan 8.280 nan 0.000 0.526 62 K N 0.385 120.822 120.400 0.061 0.000 2.296 62 K HA -0.035 4.297 4.320 0.019 0.000 0.200 62 K C 0.936 177.569 176.600 0.054 0.000 1.048 62 K CA 0.429 56.745 56.287 0.047 0.000 0.966 62 K CB 0.629 33.145 32.500 0.027 0.000 0.754 62 K HN 0.284 nan 8.250 nan 0.000 0.466 63 Q N 1.265 121.102 119.800 0.061 0.000 2.311 63 Q HA 0.102 4.454 4.340 0.019 0.000 0.272 63 Q C -0.553 175.478 176.000 0.051 0.000 1.012 63 Q CA -0.170 55.661 55.803 0.048 0.000 0.891 63 Q CB 0.477 29.244 28.738 0.048 0.000 1.201 63 Q HN 0.266 nan 8.270 nan 0.000 0.391 64 L N 3.328 124.570 121.223 0.032 0.000 2.483 64 L HA -0.049 4.302 4.340 0.019 0.000 0.276 64 L C -0.208 176.682 176.870 0.034 0.000 1.213 64 L CA -0.275 54.582 54.840 0.027 0.000 0.843 64 L CB 0.023 42.078 42.059 -0.006 0.000 1.107 64 L HN 0.473 nan 8.230 nan 0.000 0.487 65 L N 4.403 125.655 121.223 0.049 0.000 2.295 65 L HA 0.157 4.508 4.340 0.019 0.000 0.288 65 L C 0.740 177.629 176.870 0.032 0.000 1.079 65 L CA 0.658 55.528 54.840 0.051 0.000 0.830 65 L CB 0.901 43.009 42.059 0.083 0.000 1.200 65 L HN 0.619 nan 8.230 nan 0.000 0.438 66 M N 0.321 119.934 119.600 0.021 0.000 2.333 66 M HA 0.240 4.731 4.480 0.019 0.000 0.257 66 M C 0.206 176.513 176.300 0.013 0.000 1.078 66 M CA 0.244 55.550 55.300 0.009 0.000 1.005 66 M CB -0.019 32.584 32.600 0.005 0.000 1.444 66 M HN 0.398 nan 8.290 nan 0.000 0.496 67 S N 1.514 117.227 115.700 0.021 0.000 2.549 67 S HA 0.552 5.034 4.470 0.019 0.000 0.297 67 S C -2.404 172.213 174.600 0.028 0.000 1.115 67 S CA -1.067 57.146 58.200 0.021 0.000 1.059 67 S CB 1.537 64.749 63.200 0.020 0.000 1.046 67 S HN 0.047 nan 8.310 nan 0.000 0.506 68 P HA 0.172 nan 4.420 nan 0.000 0.264 68 P C 0.855 178.176 177.300 0.036 0.000 1.193 68 P CA 0.692 63.811 63.100 0.031 0.000 0.763 68 P CB -0.004 31.710 31.700 0.023 0.000 0.810 69 G N 1.793 110.621 108.800 0.047 0.000 2.187 69 G HA2 -0.338 3.633 3.960 0.019 0.000 0.261 69 G HA3 -0.338 3.633 3.960 0.019 0.000 0.261 69 G C 0.291 175.219 174.900 0.047 0.000 1.000 69 G CA 0.116 45.245 45.100 0.048 0.000 0.718 69 G HN 0.704 nan 8.290 nan 0.000 0.519 70 Q N 0.293 120.122 119.800 0.049 0.000 2.315 70 Q HA 0.422 4.773 4.340 0.019 0.000 0.289 70 Q C 0.365 176.395 176.000 0.051 0.000 1.044 70 Q CA 0.660 56.489 55.803 0.042 0.000 0.920 70 Q CB 0.415 29.178 28.738 0.041 0.000 1.214 70 Q HN 0.388 nan 8.270 nan 0.000 0.392 71 S N 2.355 118.075 115.700 0.034 0.000 2.532 71 S HA 0.617 5.098 4.470 0.019 0.000 0.301 71 S C -0.977 173.622 174.600 -0.002 0.000 1.083 71 S CA -0.424 57.796 58.200 0.033 0.000 1.025 71 S CB 1.975 65.188 63.200 0.022 0.000 1.056 71 S HN 0.678 nan 8.310 nan 0.000 0.494 72 T N 1.412 115.953 114.554 -0.022 0.000 2.896 72 T HA 0.747 5.109 4.350 0.019 0.000 0.297 72 T C -1.236 173.412 174.700 -0.086 0.000 1.108 72 T CA -0.395 61.606 62.100 -0.165 0.000 1.004 72 T CB 1.382 69.962 68.868 -0.479 0.000 1.159 72 T HN 0.983 nan 8.240 nan 0.000 0.499 73 S N 1.368 117.023 115.700 -0.075 0.000 2.564 73 S HA 0.752 5.233 4.470 0.019 0.000 0.274 73 S C -1.098 173.668 174.600 0.275 0.000 1.124 73 S CA -0.733 57.534 58.200 0.111 0.000 0.869 73 S CB 1.909 65.139 63.200 0.050 0.000 1.105 73 S HN 0.674 nan 8.310 nan 0.000 0.472 74 T N 2.355 117.109 114.554 0.334 0.000 2.815 74 T HA 0.529 4.890 4.350 0.019 0.000 0.289 74 T C -0.772 174.015 174.700 0.145 0.000 1.000 74 T CA -0.384 61.861 62.100 0.241 0.000 0.958 74 T CB 1.343 70.357 68.868 0.242 0.000 0.944 74 T HN 0.694 nan 8.240 nan 0.000 0.442 75 T N 4.431 119.018 114.554 0.055 0.000 2.738 75 T HA 0.408 4.769 4.350 0.019 0.000 0.298 75 T C -0.006 174.716 174.700 0.037 0.000 0.962 75 T CA -0.377 61.770 62.100 0.078 0.000 0.972 75 T CB -0.206 68.683 68.868 0.035 0.000 0.928 75 T HN 0.290 nan 8.240 nan 0.000 0.474 76 F N 5.864 125.749 119.950 -0.108 0.000 2.484 76 F HA 0.268 4.805 4.527 0.017 0.000 0.360 76 F C -1.384 174.355 175.800 -0.101 0.000 1.101 76 F CA -2.022 55.886 58.000 -0.152 0.000 1.251 76 F CB 0.237 39.118 39.000 -0.198 0.000 1.132 76 F HN 0.360 nan 8.300 nan 0.000 0.570 77 P HA 0.044 nan 4.420 nan 0.000 0.270 77 P C -0.061 177.268 177.300 0.048 0.000 1.223 77 P CA -0.010 63.093 63.100 0.006 0.000 0.785 77 P CB 0.634 32.317 31.700 -0.028 0.000 0.923 78 A N 2.098 124.936 122.820 0.029 0.000 1.933 78 A HA -0.184 4.147 4.320 0.019 0.000 0.218 78 A C 1.269 178.876 177.584 0.037 0.000 1.175 78 A CA 2.010 54.065 52.037 0.030 0.000 0.628 78 A CB -1.239 17.771 19.000 0.017 0.000 0.814 78 A HN 0.645 nan 8.150 nan 0.000 0.444 79 D N -0.126 120.295 120.400 0.036 0.000 2.336 79 D HA 0.389 5.041 4.640 0.019 0.000 0.228 79 D C 0.465 176.808 176.300 0.071 0.000 1.120 79 D CA 0.264 54.290 54.000 0.044 0.000 0.839 79 D CB -0.759 40.059 40.800 0.030 0.000 0.932 79 D HN 0.359 nan 8.370 nan 0.000 0.509 80 A N 2.179 125.058 122.820 0.098 0.000 2.548 80 A HA 0.314 4.645 4.320 0.019 0.000 0.247 80 A C -1.856 175.844 177.584 0.195 0.000 1.067 80 A CA -0.825 51.316 52.037 0.173 0.000 0.757 80 A CB -0.194 18.944 19.000 0.230 0.000 0.996 80 A HN 0.202 nan 8.150 nan 0.000 0.504 81 P HA 0.306 nan 4.420 nan 0.000 0.272 81 P C 0.006 177.438 177.300 0.221 0.000 1.223 81 P CA -0.010 63.189 63.100 0.165 0.000 0.784 81 P CB 0.795 32.558 31.700 0.105 0.000 0.923 82 A N 1.747 124.651 122.820 0.140 0.000 2.483 82 A HA 0.540 4.871 4.320 0.019 0.000 0.238 82 A C 0.874 178.539 177.584 0.135 0.000 1.070 82 A CA 1.028 53.147 52.037 0.137 0.000 0.770 82 A CB -0.976 18.069 19.000 0.075 0.000 1.008 82 A HN 0.934 nan 8.150 nan 0.000 0.497 83 G N 0.745 109.644 108.800 0.164 0.000 2.325 83 G HA2 0.235 4.206 3.960 0.019 0.000 0.285 83 G HA3 0.235 4.206 3.960 0.019 0.000 0.285 83 G C -1.025 173.988 174.900 0.187 0.000 1.303 83 G CA -0.531 44.633 45.100 0.106 0.000 0.970 83 G HN 0.843 nan 8.290 nan 0.000 0.490 84 E N -0.519 119.733 120.200 0.086 0.000 2.266 84 E HA 0.539 4.901 4.350 0.019 0.000 0.277 84 E C -1.419 175.254 176.600 0.122 0.000 1.018 84 E CA -0.296 56.203 56.400 0.165 0.000 0.840 84 E CB 1.538 31.288 29.700 0.083 0.000 1.082 84 E HN 0.366 nan 8.360 nan 0.000 0.395 85 Y N 0.744 121.182 120.300 0.230 0.000 2.426 85 Y HA 0.189 4.752 4.550 0.022 0.000 0.325 85 Y C -0.077 176.041 175.900 0.363 0.000 0.989 85 Y CA -0.696 57.622 58.100 0.363 0.000 1.284 85 Y CB 1.699 40.497 38.460 0.563 0.000 1.104 85 Y HN 0.323 nan 8.280 nan 0.000 0.481 86 T N 5.530 120.268 114.554 0.308 0.000 2.832 86 T HA 0.509 4.870 4.350 0.019 0.000 0.296 86 T C -0.566 174.166 174.700 0.054 0.000 0.968 86 T CA -0.136 62.042 62.100 0.130 0.000 1.107 86 T CB -0.107 68.809 68.868 0.079 0.000 0.916 86 T HN 0.437 nan 8.240 nan 0.000 0.517 87 F N 1.414 121.173 119.950 -0.318 0.000 2.629 87 F HA 0.842 5.378 4.527 0.014 0.000 0.316 87 F C -1.027 174.541 175.800 -0.387 0.000 1.081 87 F CA -1.744 55.818 58.000 -0.731 0.000 0.954 87 F CB 1.302 39.374 39.000 -1.547 0.000 1.337 87 F HN 0.645 nan 8.300 nan 0.000 0.474 88 Y N -0.857 119.417 120.300 -0.043 0.000 2.705 88 Y HA 0.609 5.171 4.550 0.019 0.000 0.332 88 Y C -1.326 174.775 175.900 0.335 0.000 1.221 88 Y CA -2.125 56.078 58.100 0.173 0.000 1.059 88 Y CB 0.739 39.242 38.460 0.072 0.000 1.298 88 Y HN 1.013 nan 8.280 nan 0.000 0.459 89 C N 2.233 121.896 119.300 0.605 0.000 2.307 89 C HA 0.383 4.855 4.460 0.019 0.000 0.340 89 C C 1.261 176.440 174.990 0.315 0.000 1.275 89 C CA -0.058 59.174 59.018 0.357 0.000 1.811 89 C CB -0.048 27.785 27.740 0.156 0.000 2.372 89 C HN 1.026 nan 8.230 nan 0.000 0.531 90 E N 3.703 124.052 120.200 0.248 0.000 2.051 90 E HA -0.118 4.244 4.350 0.019 0.000 0.192 90 E C -0.692 175.922 176.600 0.024 0.000 0.991 90 E CA 1.651 58.156 56.400 0.174 0.000 0.799 90 E CB -0.574 29.214 29.700 0.146 0.000 0.748 90 E HN 0.682 nan 8.360 nan 0.000 0.449 91 P HA -0.143 nan 4.420 nan 0.000 0.216 91 P C 0.344 177.541 177.300 -0.172 0.000 1.150 91 P CA 1.476 64.435 63.100 -0.236 0.000 0.837 91 P CB 0.004 31.389 31.700 -0.525 0.000 0.786 92 H N -2.569 116.533 119.070 0.054 0.000 2.594 92 H HA 0.279 4.845 4.556 0.017 0.000 0.279 92 H C 1.966 177.303 175.328 0.014 0.000 1.042 92 H CA -0.401 55.664 56.048 0.028 0.000 1.177 92 H CB 0.182 29.965 29.762 0.035 0.000 1.524 92 H HN -0.059 nan 8.280 nan 0.000 0.537 93 R N 1.074 121.636 120.500 0.103 0.000 2.103 93 R HA -0.126 4.225 4.340 0.019 0.000 0.242 93 R C 2.193 178.493 176.300 0.000 0.000 1.142 93 R CA 1.643 57.761 56.100 0.031 0.000 0.960 93 R CB -0.418 29.816 30.300 -0.111 0.000 0.858 93 R HN 0.416 nan 8.270 nan 0.000 0.439 94 G N -0.846 107.956 108.800 0.003 0.000 2.534 94 G HA2 -0.126 3.845 3.960 0.019 0.000 0.217 94 G HA3 -0.126 3.845 3.960 0.019 0.000 0.217 94 G C 1.192 176.097 174.900 0.009 0.000 1.128 94 G CA 0.515 45.611 45.100 -0.007 0.000 0.784 94 G HN 0.455 nan 8.290 nan 0.000 0.542 95 A N -0.583 122.257 122.820 0.034 0.000 2.275 95 A HA 0.504 4.836 4.320 0.019 0.000 0.212 95 A C 1.852 179.439 177.584 0.005 0.000 1.201 95 A CA 1.203 53.251 52.037 0.018 0.000 0.843 95 A CB -0.207 18.804 19.000 0.020 0.000 0.873 95 A HN 1.452 nan 8.150 nan 0.000 0.492 96 G N -1.444 107.365 108.800 0.016 0.000 2.163 96 G HA2 -0.220 3.751 3.960 0.019 0.000 0.213 96 G HA3 -0.220 3.751 3.960 0.019 0.000 0.213 96 G C 0.257 175.175 174.900 0.030 0.000 0.991 96 G CA 0.142 45.249 45.100 0.013 0.000 0.653 96 G HN 0.524 nan 8.290 nan 0.000 0.518 97 M N 1.870 121.495 119.600 0.041 0.000 2.821 97 M HA 0.528 5.020 4.480 0.019 0.000 0.305 97 M C -0.566 175.870 176.300 0.225 0.000 1.466 97 M CA 0.165 55.473 55.300 0.012 0.000 1.526 97 M CB 0.094 32.633 32.600 -0.101 0.000 1.321 97 M HN -0.013 nan 8.290 nan 0.000 0.492 98 V N 3.227 123.297 119.914 0.260 0.000 2.760 98 V HA 0.879 5.011 4.120 0.019 0.000 0.309 98 V C 0.205 176.256 176.094 -0.072 0.000 1.077 98 V CA -0.796 61.592 62.300 0.148 0.000 0.910 98 V CB 2.003 33.849 31.823 0.038 0.000 1.008 98 V HN 0.797 nan 8.190 nan 0.000 0.424 99 G N 2.281 110.597 108.800 -0.808 0.000 2.658 99 G HA2 0.780 4.751 3.960 0.019 0.000 0.292 99 G HA3 0.780 4.751 3.960 0.019 0.000 0.292 99 G C -1.565 172.699 174.900 -1.059 0.000 1.320 99 G CA -0.712 43.668 45.100 -1.200 0.000 0.933 99 G HN 0.650 nan 8.290 nan 0.000 0.476 100 K N 0.370 120.556 120.400 -0.357 0.000 2.553 100 K HA 0.513 4.844 4.320 0.019 0.000 0.250 100 K C -1.523 175.252 176.600 0.291 0.000 0.953 100 K CA -0.675 55.633 56.287 0.035 0.000 0.800 100 K CB 2.049 34.557 32.500 0.013 0.000 1.243 100 K HN 0.382 nan 8.250 nan 0.000 0.435 101 I N 2.651 123.493 120.570 0.454 0.000 2.359 101 I HA 0.216 4.397 4.170 0.019 0.000 0.294 101 I C -0.226 176.025 176.117 0.224 0.000 0.987 101 I CA -0.520 60.940 61.300 0.266 0.000 1.225 101 I CB 2.179 40.305 38.000 0.209 0.000 1.366 101 I HN 0.521 nan 8.210 nan 0.000 0.466 102 T N 5.759 120.357 114.554 0.073 0.000 2.758 102 T HA 0.359 4.720 4.350 0.019 0.000 0.285 102 T C -0.211 174.484 174.700 -0.008 0.000 0.981 102 T CA -0.404 61.749 62.100 0.089 0.000 0.965 102 T CB 1.182 70.080 68.868 0.049 0.000 0.927 102 T HN 0.138 nan 8.240 nan 0.000 0.448 103 V N 3.489 123.449 119.914 0.077 0.000 2.432 103 V HA 0.751 4.882 4.120 0.019 0.000 0.275 103 V C 0.410 176.524 176.094 0.034 0.000 1.043 103 V CA -0.246 62.043 62.300 -0.017 0.000 0.925 103 V CB 0.652 32.504 31.823 0.050 0.000 0.985 103 V HN 1.097 nan 8.190 nan 0.000 0.466 104 A N 4.042 126.854 122.820 -0.014 0.000 2.524 104 A HA 0.969 5.300 4.320 0.019 0.000 0.289 104 A C 0.184 177.766 177.584 -0.003 0.000 1.248 104 A CA -0.142 51.897 52.037 0.004 0.000 0.712 104 A CB 1.176 20.173 19.000 -0.004 0.000 1.312 104 A HN 0.941 nan 8.150 nan 0.000 0.441 105 G N 0.000 108.802 108.800 0.004 0.000 5.446 105 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 105 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 105 G CA 0.000 45.103 45.100 0.005 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925