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_A 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 0.000 176.248 176.300 -0.087 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 0 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 1 E N 1.391 121.513 120.200 -0.129 0.000 2.312 1 E HA 0.728 5.099 4.350 0.035 0.000 0.267 1 E C -1.006 175.377 176.600 -0.362 0.000 0.894 1 E CA -0.622 55.600 56.400 -0.296 0.000 0.773 1 E CB 2.748 32.173 29.700 -0.458 0.000 1.241 1 E HN 0.642 nan 8.360 nan 0.000 0.432 2 T N 1.861 116.153 114.554 -0.436 0.000 2.779 2 T HA 0.506 4.877 4.350 0.035 0.000 0.280 2 T C -0.898 173.500 174.700 -0.504 0.000 0.987 2 T CA -0.424 61.471 62.100 -0.341 0.000 0.966 2 T CB 0.110 68.872 68.868 -0.175 0.000 0.933 2 T HN 0.194 nan 8.240 nan 0.000 0.442 3 Y N 1.033 121.270 120.300 -0.106 0.000 2.393 3 Y HA 0.509 5.064 4.550 0.009 0.000 0.341 3 Y C 0.871 176.673 175.900 -0.164 0.000 0.988 3 Y CA -0.992 57.036 58.100 -0.120 0.000 1.078 3 Y CB 1.742 40.123 38.460 -0.131 0.000 1.203 3 Y HN 0.443 nan 8.280 nan 0.000 0.453 4 T N 3.099 117.671 114.554 0.029 0.000 2.794 4 T HA 0.561 4.932 4.350 0.035 0.000 0.280 4 T C -0.855 173.821 174.700 -0.040 0.000 0.987 4 T CA -0.656 61.415 62.100 -0.049 0.000 0.993 4 T CB 1.116 69.970 68.868 -0.022 0.000 0.939 4 T HN 0.317 nan 8.240 nan 0.000 0.449 5 V N 4.235 124.088 119.914 -0.102 0.000 2.407 5 V HA 0.348 4.489 4.120 0.035 0.000 0.291 5 V C 0.002 176.178 176.094 0.137 0.000 1.018 5 V CA -1.016 61.297 62.300 0.021 0.000 0.842 5 V CB 1.617 33.422 31.823 -0.030 0.000 0.996 5 V HN 0.749 nan 8.190 nan 0.000 0.426 6 K N 4.852 125.341 120.400 0.148 0.000 2.298 6 K HA 0.504 4.845 4.320 0.035 0.000 0.280 6 K C -0.732 175.961 176.600 0.154 0.000 1.032 6 K CA -0.189 56.176 56.287 0.130 0.000 0.958 6 K CB 0.839 33.384 32.500 0.076 0.000 0.978 6 K HN 0.520 nan 8.250 nan 0.000 0.472 7 L N 2.858 124.131 121.223 0.083 0.000 2.259 7 L HA 0.362 4.723 4.340 0.035 0.000 0.288 7 L C 0.440 177.090 176.870 -0.366 0.000 1.051 7 L CA -0.343 54.383 54.840 -0.190 0.000 0.824 7 L CB 0.627 42.629 42.059 -0.095 0.000 1.206 7 L HN 0.875 nan 8.230 nan 0.000 0.429 8 G N 1.881 110.419 108.800 -0.437 0.000 3.172 8 G HA2 -0.151 3.830 3.960 0.035 0.000 0.686 8 G HA3 -0.151 3.830 3.960 0.035 0.000 0.686 8 G C -0.114 174.750 174.900 -0.060 0.000 1.009 8 G CA -0.281 44.716 45.100 -0.171 0.000 0.787 8 G HN 0.758 nan 8.290 nan 0.000 0.559 9 S N 1.228 116.900 115.700 -0.046 0.000 2.600 9 S HA 0.437 4.928 4.470 0.035 0.000 0.265 9 S C 1.133 175.736 174.600 0.005 0.000 1.325 9 S CA 0.358 58.553 58.200 -0.008 0.000 1.002 9 S CB 1.403 64.598 63.200 -0.008 0.000 0.921 9 S HN 0.551 nan 8.310 nan 0.000 0.554 10 D N 0.760 121.168 120.400 0.013 0.000 2.182 10 D HA -0.077 4.584 4.640 0.035 0.000 0.201 10 D C 1.251 177.556 176.300 0.009 0.000 0.986 10 D CA 1.103 55.112 54.000 0.015 0.000 0.847 10 D CB -0.054 40.755 40.800 0.016 0.000 0.942 10 D HN 0.467 nan 8.370 nan 0.000 0.467 11 K N -0.223 120.179 120.400 0.004 0.000 2.487 11 K HA 0.117 4.458 4.320 0.035 0.000 0.192 11 K C 1.127 177.723 176.600 -0.005 0.000 1.027 11 K CA 0.401 56.688 56.287 -0.000 0.000 1.054 11 K CB 0.352 32.850 32.500 -0.002 0.000 0.824 11 K HN 0.195 nan 8.250 nan 0.000 0.510 12 G N 1.486 110.282 108.800 -0.006 0.000 2.137 12 G HA2 -0.240 3.741 3.960 0.035 0.000 0.237 12 G HA3 -0.240 3.741 3.960 0.035 0.000 0.237 12 G C -0.008 174.873 174.900 -0.032 0.000 1.002 12 G CA -0.085 45.009 45.100 -0.011 0.000 0.702 12 G HN 0.213 nan 8.290 nan 0.000 0.515 13 L N -0.112 121.086 121.223 -0.041 0.000 2.379 13 L HA 0.478 4.839 4.340 0.035 0.000 0.269 13 L C 1.297 178.104 176.870 -0.105 0.000 1.084 13 L CA -0.951 53.851 54.840 -0.063 0.000 0.802 13 L CB 1.193 43.223 42.059 -0.048 0.000 1.175 13 L HN 0.008 nan 8.230 nan 0.000 0.448 14 L N 4.349 125.483 121.223 -0.149 0.000 2.391 14 L HA 0.179 4.540 4.340 0.035 0.000 0.249 14 L C -0.164 176.582 176.870 -0.205 0.000 1.308 14 L CA -0.221 54.477 54.840 -0.237 0.000 1.209 14 L CB -0.553 41.293 42.059 -0.355 0.000 1.401 14 L HN 0.390 nan 8.230 nan 0.000 0.416 15 V N -2.858 116.923 119.914 -0.221 0.000 3.181 15 V HA 0.574 4.715 4.120 0.035 0.000 0.308 15 V C -0.624 175.304 176.094 -0.276 0.000 1.214 15 V CA -1.082 61.104 62.300 -0.191 0.000 1.053 15 V CB 2.032 33.827 31.823 -0.047 0.000 1.069 15 V HN 0.066 nan 8.190 nan 0.000 0.441 16 F N 0.877 120.829 119.950 0.003 0.000 2.396 16 F HA 0.644 5.180 4.527 0.016 0.000 0.343 16 F C 0.599 176.428 175.800 0.049 0.000 1.104 16 F CA -0.035 58.003 58.000 0.064 0.000 1.161 16 F CB 1.228 40.328 39.000 0.165 0.000 1.146 16 F HN 0.754 nan 8.300 nan 0.000 0.522 17 E N 5.644 125.982 120.200 0.231 0.000 2.186 17 E HA 0.330 4.702 4.350 0.035 0.000 0.255 17 E C -2.683 173.996 176.600 0.131 0.000 0.881 17 E CA -2.362 54.120 56.400 0.136 0.000 0.752 17 E CB 1.402 31.147 29.700 0.075 0.000 1.176 17 E HN 0.195 nan 8.360 nan 0.000 0.421 18 P HA 0.173 nan 4.420 nan 0.000 0.278 18 P C -0.310 177.084 177.300 0.158 0.000 1.266 18 P CA -0.188 62.973 63.100 0.102 0.000 0.807 18 P CB 1.618 33.350 31.700 0.054 0.000 1.094 19 A N 1.077 123.972 122.820 0.125 0.000 2.267 19 A HA 0.106 4.447 4.320 0.035 0.000 0.213 19 A C 0.752 178.364 177.584 0.046 0.000 1.192 19 A CA 0.595 52.707 52.037 0.125 0.000 0.851 19 A CB -0.389 18.672 19.000 0.102 0.000 0.881 19 A HN 0.619 nan 8.150 nan 0.000 0.494 20 K N 0.190 120.616 120.400 0.043 0.000 2.468 20 K HA 0.708 5.049 4.320 0.035 0.000 0.252 20 K C -1.242 175.353 176.600 -0.008 0.000 0.932 20 K CA -0.762 55.538 56.287 0.023 0.000 0.794 20 K CB 1.526 34.029 32.500 0.005 0.000 1.241 20 K HN 0.254 nan 8.250 nan 0.000 0.428 21 L N -1.429 119.772 121.223 -0.037 0.000 2.465 21 L HA 0.636 4.997 4.340 0.035 0.000 0.257 21 L C -1.176 175.578 176.870 -0.193 0.000 0.988 21 L CA -0.888 53.858 54.840 -0.158 0.000 0.827 21 L CB 2.360 44.272 42.059 -0.246 0.000 1.397 21 L HN 0.573 nan 8.230 nan 0.000 0.410 22 T N 3.215 117.606 114.554 -0.271 0.000 2.807 22 T HA 0.793 5.164 4.350 0.035 0.000 0.279 22 T C -0.256 174.226 174.700 -0.364 0.000 0.993 22 T CA -0.353 61.604 62.100 -0.238 0.000 0.970 22 T CB 1.490 70.274 68.868 -0.140 0.000 0.950 22 T HN 0.696 nan 8.240 nan 0.000 0.441 23 I N -0.722 119.660 120.570 -0.313 0.000 3.343 23 I HA 0.747 4.938 4.170 0.035 0.000 0.315 23 I C -1.198 174.827 176.117 -0.152 0.000 1.153 23 I CA -1.541 59.597 61.300 -0.270 0.000 0.952 23 I CB 2.129 39.918 38.000 -0.352 0.000 1.287 23 I HN 0.282 nan 8.210 nan 0.000 0.472 24 K N 1.338 121.698 120.400 -0.066 0.000 2.166 24 K HA 0.559 4.900 4.320 0.035 0.000 0.245 24 K C -2.614 173.946 176.600 -0.067 0.000 0.967 24 K CA -1.682 54.576 56.287 -0.049 0.000 0.863 24 K CB 1.103 33.604 32.500 0.001 0.000 1.107 24 K HN 0.391 nan 8.250 nan 0.000 0.436 25 P HA -0.070 nan 4.420 nan 0.000 0.267 25 P C 0.556 177.877 177.300 0.035 0.000 1.200 25 P CA 0.695 63.809 63.100 0.022 0.000 0.772 25 P CB 0.460 32.189 31.700 0.048 0.000 0.855 26 G N 0.980 109.824 108.800 0.073 0.000 2.199 26 G HA2 -0.193 3.788 3.960 0.035 0.000 0.254 26 G HA3 -0.193 3.788 3.960 0.035 0.000 0.254 26 G C 0.056 174.987 174.900 0.053 0.000 0.982 26 G CA 0.041 45.174 45.100 0.056 0.000 0.632 26 G HN 0.525 nan 8.290 nan 0.000 0.529 27 D N 0.582 121.012 120.400 0.050 0.000 2.383 27 D HA 0.611 5.273 4.640 0.035 0.000 0.248 27 D C 0.466 176.823 176.300 0.095 0.000 1.170 27 D CA 0.556 54.585 54.000 0.048 0.000 0.977 27 D CB 0.943 41.791 40.800 0.079 0.000 1.120 27 D HN 0.082 nan 8.370 nan 0.000 0.481 28 T N 0.133 114.727 114.554 0.066 0.000 2.829 28 T HA 0.465 4.837 4.350 0.035 0.000 0.280 28 T C -0.475 174.267 174.700 0.070 0.000 0.999 28 T CA -0.649 61.502 62.100 0.085 0.000 0.983 28 T CB 1.422 70.305 68.868 0.025 0.000 0.968 28 T HN -0.030 nan 8.240 nan 0.000 0.446 29 V N 3.108 123.059 119.914 0.062 0.000 2.357 29 V HA 0.395 4.536 4.120 0.035 0.000 0.284 29 V C 0.248 176.164 176.094 -0.297 0.000 1.018 29 V CA -0.819 61.389 62.300 -0.153 0.000 0.841 29 V CB 1.350 33.030 31.823 -0.237 0.000 0.991 29 V HN 0.860 nan 8.190 nan 0.000 0.437 30 E N 4.392 124.406 120.200 -0.311 0.000 2.174 30 E HA 0.439 4.810 4.350 0.035 0.000 0.282 30 E C -1.578 174.796 176.600 -0.377 0.000 0.992 30 E CA -0.539 55.724 56.400 -0.227 0.000 0.803 30 E CB 0.859 30.495 29.700 -0.107 0.000 1.090 30 E HN 0.530 nan 8.360 nan 0.000 0.396 31 F N 4.503 124.443 119.950 -0.016 0.000 2.404 31 F HA 0.328 4.884 4.527 0.050 0.000 0.354 31 F C -0.155 175.660 175.800 0.024 0.000 1.122 31 F CA -0.916 57.098 58.000 0.023 0.000 1.080 31 F CB 1.056 40.066 39.000 0.017 0.000 1.131 31 F HN 0.333 nan 8.300 nan 0.000 0.471 32 L N 4.470 125.812 121.223 0.197 0.000 2.319 32 L HA 0.445 4.806 4.340 0.035 0.000 0.281 32 L C -0.433 176.523 176.870 0.143 0.000 1.005 32 L CA -0.734 54.183 54.840 0.127 0.000 0.828 32 L CB 0.936 43.040 42.059 0.076 0.000 1.227 32 L HN 0.478 nan 8.230 nan 0.000 0.415 33 N N 3.234 122.018 118.700 0.141 0.000 2.447 33 N HA 0.022 4.783 4.740 0.035 0.000 0.263 33 N C 0.178 175.768 175.510 0.132 0.000 1.226 33 N CA 0.693 53.845 53.050 0.169 0.000 0.906 33 N CB 0.509 39.083 38.487 0.146 0.000 1.060 33 N HN 0.789 nan 8.380 nan 0.000 0.468 34 N N 2.619 121.406 118.700 0.144 0.000 3.419 34 N HA 0.257 5.018 4.740 0.035 0.000 0.224 34 N C -1.075 174.497 175.510 0.103 0.000 1.114 34 N CA 0.686 53.794 53.050 0.097 0.000 1.144 34 N CB 0.506 39.034 38.487 0.068 0.000 1.459 34 N HN 0.331 nan 8.380 nan 0.000 0.632 35 K N 0.156 120.632 120.400 0.127 0.000 2.400 35 K HA 0.342 4.683 4.320 0.035 0.000 0.246 35 K C -0.904 175.813 176.600 0.196 0.000 0.995 35 K CA -0.914 55.441 56.287 0.115 0.000 0.840 35 K CB 2.371 34.906 32.500 0.059 0.000 1.293 35 K HN 0.079 nan 8.250 nan 0.000 0.445 36 V N 2.202 122.173 119.914 0.094 0.000 5.953 36 V HA -0.130 4.011 4.120 0.035 0.000 0.213 36 V C -2.304 173.765 176.094 -0.043 0.000 0.673 36 V CA -0.275 62.052 62.300 0.044 0.000 0.618 36 V CB -1.130 30.698 31.823 0.007 0.000 0.533 36 V HN 0.641 nan 8.190 nan 0.000 0.447 37 P HA 0.451 nan 4.420 nan 0.000 0.273 37 P C -2.637 174.555 177.300 -0.181 0.000 1.250 37 P CA -0.853 62.062 63.100 -0.309 0.000 0.793 37 P CB 0.427 32.045 31.700 -0.135 0.000 1.011 38 P HA 0.435 nan 4.420 nan 0.000 0.295 38 P C -1.006 176.019 177.300 -0.457 0.000 1.319 38 P CA -0.333 62.575 63.100 -0.320 0.000 0.940 38 P CB 1.366 32.966 31.700 -0.166 0.000 1.192 39 H N 1.049 120.133 119.070 0.023 0.000 2.747 39 H HA 0.468 5.051 4.556 0.044 0.000 0.371 39 H C 0.120 175.467 175.328 0.032 0.000 1.161 39 H CA -0.320 55.742 56.048 0.023 0.000 1.167 39 H CB 2.249 32.051 29.762 0.066 0.000 1.732 39 H HN 0.543 nan 8.280 nan 0.000 0.544 40 N N -0.271 118.539 118.700 0.183 0.000 3.167 40 N HA 0.434 5.195 4.740 0.035 0.000 0.323 40 N C -1.435 174.166 175.510 0.152 0.000 1.478 40 N CA -0.879 52.253 53.050 0.137 0.000 0.753 40 N CB 1.185 39.725 38.487 0.087 0.000 1.721 40 N HN 0.213 nan 8.380 nan 0.000 0.618 41 V N 0.209 120.151 119.914 0.046 0.000 2.498 41 V HA 0.395 4.536 4.120 0.035 0.000 0.283 41 V C -1.018 174.992 176.094 -0.141 0.000 1.015 41 V CA -0.734 61.510 62.300 -0.095 0.000 0.867 41 V CB 1.272 32.787 31.823 -0.513 0.000 1.025 41 V HN 0.529 nan 8.190 nan 0.000 0.441 42 V N 5.120 124.892 119.914 -0.237 0.000 2.378 42 V HA 0.509 4.650 4.120 0.035 0.000 0.288 42 V C -0.286 175.503 176.094 -0.508 0.000 1.016 42 V CA -0.532 61.567 62.300 -0.335 0.000 0.840 42 V CB 1.532 33.115 31.823 -0.399 0.000 0.994 42 V HN 0.619 nan 8.190 nan 0.000 0.431 43 F N 2.692 122.492 119.950 -0.250 0.000 2.429 43 F HA 0.216 4.762 4.527 0.033 0.000 0.348 43 F C 1.052 176.793 175.800 -0.098 0.000 1.109 43 F CA -0.009 57.929 58.000 -0.104 0.000 1.232 43 F CB 0.493 39.481 39.000 -0.020 0.000 1.157 43 F HN 0.482 nan 8.300 nan 0.000 0.564 44 D N 2.185 122.675 120.400 0.149 0.000 2.389 44 D HA 0.134 4.795 4.640 0.035 0.000 0.247 44 D C 0.669 177.070 176.300 0.168 0.000 1.128 44 D CA 0.120 54.242 54.000 0.203 0.000 0.884 44 D CB 1.588 42.537 40.800 0.249 0.000 1.194 44 D HN 0.686 nan 8.370 nan 0.000 0.441 45 A N 3.353 126.254 122.820 0.135 0.000 2.066 45 A HA 0.078 4.420 4.320 0.035 0.000 0.218 45 A C 1.654 179.276 177.584 0.064 0.000 1.157 45 A CA 1.527 53.616 52.037 0.088 0.000 0.670 45 A CB 0.057 19.100 19.000 0.071 0.000 0.804 45 A HN 0.601 nan 8.150 nan 0.000 0.453 46 A N -1.036 121.827 122.820 0.070 0.000 2.055 46 A HA 0.437 4.778 4.320 0.035 0.000 0.205 46 A C 1.069 178.672 177.584 0.031 0.000 1.235 46 A CA -0.016 52.047 52.037 0.042 0.000 0.822 46 A CB 0.012 19.037 19.000 0.041 0.000 0.903 46 A HN 0.310 nan 8.150 nan 0.000 0.473 47 L N 2.424 123.681 121.223 0.058 0.000 2.727 47 L HA 0.220 4.581 4.340 0.035 0.000 0.237 47 L C -0.425 176.451 176.870 0.009 0.000 1.370 47 L CA -0.432 54.433 54.840 0.041 0.000 1.248 47 L CB -1.154 40.951 42.059 0.076 0.000 1.556 47 L HN 0.601 nan 8.230 nan 0.000 0.420 48 N N -2.423 116.235 118.700 -0.069 0.000 2.455 48 N HA 0.484 5.245 4.740 0.035 0.000 0.278 48 N C -2.487 172.860 175.510 -0.272 0.000 1.291 48 N CA -1.859 51.019 53.050 -0.288 0.000 0.780 48 N CB 1.170 39.499 38.487 -0.265 0.000 1.520 48 N HN -0.318 nan 8.380 nan 0.000 0.486 49 P HA -0.039 nan 4.420 nan 0.000 0.220 49 P C 0.599 177.837 177.300 -0.104 0.000 1.148 49 P CA 1.385 64.364 63.100 -0.202 0.000 0.803 49 P CB 0.065 31.657 31.700 -0.180 0.000 0.782 50 A N -0.652 122.112 122.820 -0.093 0.000 2.218 50 A HA 0.032 4.373 4.320 0.035 0.000 0.209 50 A C 0.826 178.391 177.584 -0.032 0.000 1.168 50 A CA 0.195 52.209 52.037 -0.038 0.000 0.804 50 A CB -0.802 18.190 19.000 -0.014 0.000 0.834 50 A HN 0.057 nan 8.150 nan 0.000 0.482 51 K N 0.001 120.375 120.400 -0.044 0.000 3.035 51 K HA -0.151 4.190 4.320 0.035 0.000 0.262 51 K C 0.027 176.623 176.600 -0.006 0.000 1.024 51 K CA 0.778 57.053 56.287 -0.020 0.000 0.748 51 K CB -2.003 30.490 32.500 -0.013 0.000 1.247 51 K HN 0.435 nan 8.250 nan 0.000 0.482 52 S N -0.472 115.223 115.700 -0.008 0.000 2.422 52 S HA 0.552 5.043 4.470 0.035 0.000 0.308 52 S C 1.261 175.865 174.600 0.005 0.000 1.097 52 S CA 0.014 58.213 58.200 -0.002 0.000 1.099 52 S CB 1.503 64.700 63.200 -0.005 0.000 0.976 52 S HN 0.345 nan 8.310 nan 0.000 0.471 53 A N 4.341 127.166 122.820 0.008 0.000 2.019 53 A HA -0.042 4.300 4.320 0.035 0.000 0.219 53 A C 1.691 179.272 177.584 -0.005 0.000 1.164 53 A CA 1.582 53.626 52.037 0.012 0.000 0.644 53 A CB -0.453 18.555 19.000 0.015 0.000 0.805 53 A HN 0.814 nan 8.150 nan 0.000 0.449 54 D N -0.541 119.850 120.400 -0.015 0.000 2.149 54 D HA -0.084 4.577 4.640 0.035 0.000 0.201 54 D C 1.850 178.117 176.300 -0.055 0.000 0.972 54 D CA 0.976 54.957 54.000 -0.032 0.000 0.835 54 D CB -0.352 40.431 40.800 -0.028 0.000 0.966 54 D HN 0.351 nan 8.370 nan 0.000 0.476 55 L N 1.298 122.495 121.223 -0.044 0.000 1.994 55 L HA -0.103 4.258 4.340 0.035 0.000 0.208 55 L C 2.139 178.943 176.870 -0.111 0.000 1.071 55 L CA 1.977 56.776 54.840 -0.067 0.000 0.745 55 L CB -0.999 41.055 42.059 -0.008 0.000 0.892 55 L HN -0.022 nan 8.230 nan 0.000 0.431 56 A N -0.563 122.231 122.820 -0.044 0.000 1.883 56 A HA -0.273 4.068 4.320 0.035 0.000 0.217 56 A C 2.346 179.883 177.584 -0.079 0.000 1.186 56 A CA 2.199 54.224 52.037 -0.019 0.000 0.624 56 A CB -0.619 18.435 19.000 0.090 0.000 0.822 56 A HN 0.539 nan 8.150 nan 0.000 0.444 57 K N 0.162 120.521 120.400 -0.067 0.000 2.032 57 K HA -0.167 4.174 4.320 0.035 0.000 0.209 57 K C 2.415 178.916 176.600 -0.165 0.000 1.048 57 K CA 1.766 58.000 56.287 -0.089 0.000 0.927 57 K CB -0.291 32.172 32.500 -0.061 0.000 0.712 57 K HN 0.681 nan 8.250 nan 0.000 0.441 58 S N 0.921 116.512 115.700 -0.183 0.000 2.442 58 S HA -0.106 4.385 4.470 0.035 0.000 0.236 58 S C 1.777 176.162 174.600 -0.359 0.000 1.007 58 S CA 0.986 59.048 58.200 -0.229 0.000 0.965 58 S CB -0.317 62.765 63.200 -0.197 0.000 0.773 58 S HN 0.227 nan 8.310 nan 0.000 0.504 59 L N 0.902 121.831 121.223 -0.489 0.000 2.585 59 L HA 0.307 4.668 4.340 0.035 0.000 0.226 59 L C 0.894 177.429 176.870 -0.558 0.000 1.113 59 L CA -0.174 54.217 54.840 -0.749 0.000 0.876 59 L CB -0.040 41.139 42.059 -1.467 0.000 1.072 59 L HN 0.149 nan 8.230 nan 0.000 0.468 60 S N -1.116 114.358 115.700 -0.377 0.000 2.693 60 S HA 0.391 4.882 4.470 0.035 0.000 0.276 60 S C -0.229 174.011 174.600 -0.600 0.000 1.192 60 S CA -0.370 57.698 58.200 -0.220 0.000 0.994 60 S CB 0.581 63.739 63.200 -0.070 0.000 1.012 60 S HN 0.181 nan 8.310 nan 0.000 0.550 61 H N 1.377 120.417 119.070 -0.051 0.000 2.607 61 H HA 0.246 4.824 4.556 0.037 0.000 0.248 61 H C -0.174 175.137 175.328 -0.027 0.000 1.355 61 H CA -0.389 55.634 56.048 -0.040 0.000 1.524 61 H CB 0.734 30.467 29.762 -0.049 0.000 1.563 61 H HN 0.438 nan 8.280 nan 0.000 0.509 62 K N 0.724 121.145 120.400 0.036 0.000 2.211 62 K HA -0.085 4.256 4.320 0.035 0.000 0.203 62 K C 1.011 177.639 176.600 0.047 0.000 1.050 62 K CA 0.608 56.914 56.287 0.032 0.000 0.945 62 K CB 0.354 32.862 32.500 0.013 0.000 0.732 62 K HN 0.415 nan 8.250 nan 0.000 0.451 63 Q N 0.982 120.816 119.800 0.056 0.000 2.313 63 Q HA 0.079 4.440 4.340 0.035 0.000 0.266 63 Q C -0.757 175.276 176.000 0.054 0.000 0.989 63 Q CA -0.166 55.666 55.803 0.049 0.000 0.890 63 Q CB 0.483 29.250 28.738 0.049 0.000 1.200 63 Q HN 0.147 nan 8.270 nan 0.000 0.396 64 L N 4.293 125.537 121.223 0.036 0.000 2.525 64 L HA -0.072 4.290 4.340 0.035 0.000 0.278 64 L C -0.265 176.628 176.870 0.038 0.000 1.218 64 L CA -0.215 54.643 54.840 0.031 0.000 0.878 64 L CB 0.049 42.107 42.059 -0.002 0.000 1.127 64 L HN 0.556 nan 8.230 nan 0.000 0.492 65 L N 5.515 126.772 121.223 0.056 0.000 2.407 65 L HA 0.070 4.431 4.340 0.035 0.000 0.282 65 L C 0.885 177.776 176.870 0.036 0.000 1.110 65 L CA 0.696 55.570 54.840 0.056 0.000 0.863 65 L CB 0.418 42.531 42.059 0.089 0.000 1.207 65 L HN 0.621 nan 8.230 nan 0.000 0.454 66 M N 0.629 120.244 119.600 0.025 0.000 2.383 66 M HA 0.230 4.731 4.480 0.035 0.000 0.247 66 M C 0.116 176.425 176.300 0.015 0.000 1.117 66 M CA 0.278 55.585 55.300 0.012 0.000 0.995 66 M CB -0.197 32.408 32.600 0.007 0.000 1.480 66 M HN 0.428 nan 8.290 nan 0.000 0.485 67 S N 0.917 116.631 115.700 0.024 0.000 2.536 67 S HA 0.592 5.083 4.470 0.035 0.000 0.298 67 S C -2.458 172.161 174.600 0.031 0.000 1.083 67 S CA -1.039 57.175 58.200 0.023 0.000 0.995 67 S CB 2.003 65.217 63.200 0.023 0.000 1.058 67 S HN 0.016 nan 8.310 nan 0.000 0.488 68 P HA 0.186 nan 4.420 nan 0.000 0.264 68 P C 0.837 178.159 177.300 0.038 0.000 1.193 68 P CA 0.784 63.904 63.100 0.034 0.000 0.763 68 P CB 0.095 31.811 31.700 0.026 0.000 0.810 69 G N 1.812 110.642 108.800 0.049 0.000 2.180 69 G HA2 -0.340 3.642 3.960 0.035 0.000 0.263 69 G HA3 -0.340 3.642 3.960 0.035 0.000 0.263 69 G C 0.310 175.238 174.900 0.047 0.000 0.989 69 G CA 0.159 45.288 45.100 0.049 0.000 0.692 69 G HN 0.696 nan 8.290 nan 0.000 0.526 70 Q N 0.352 120.182 119.800 0.050 0.000 2.349 70 Q HA 0.430 4.791 4.340 0.035 0.000 0.287 70 Q C 0.346 176.378 176.000 0.053 0.000 1.044 70 Q CA 0.702 56.532 55.803 0.045 0.000 0.918 70 Q CB 0.407 29.173 28.738 0.045 0.000 1.242 70 Q HN 0.404 nan 8.270 nan 0.000 0.405 71 S N 2.270 117.993 115.700 0.037 0.000 2.503 71 S HA 0.620 5.111 4.470 0.035 0.000 0.301 71 S C -0.987 173.615 174.600 0.004 0.000 1.087 71 S CA -0.427 57.794 58.200 0.034 0.000 1.042 71 S CB 1.991 65.203 63.200 0.021 0.000 1.043 71 S HN 0.693 nan 8.310 nan 0.000 0.489 72 T N 1.367 115.909 114.554 -0.020 0.000 2.883 72 T HA 0.775 5.146 4.350 0.035 0.000 0.296 72 T C -1.296 173.351 174.700 -0.090 0.000 1.117 72 T CA -0.376 61.633 62.100 -0.152 0.000 1.006 72 T CB 1.409 70.011 68.868 -0.442 0.000 1.191 72 T HN 1.006 nan 8.240 nan 0.000 0.508 73 S N 0.962 116.614 115.700 -0.081 0.000 2.564 73 S HA 0.702 5.194 4.470 0.035 0.000 0.274 73 S C -1.164 173.602 174.600 0.276 0.000 1.124 73 S CA -0.725 57.533 58.200 0.097 0.000 0.869 73 S CB 1.880 65.108 63.200 0.046 0.000 1.105 73 S HN 0.644 nan 8.310 nan 0.000 0.472 74 T N 2.508 117.263 114.554 0.334 0.000 2.833 74 T HA 0.494 4.865 4.350 0.035 0.000 0.297 74 T C -0.720 174.067 174.700 0.144 0.000 1.015 74 T CA -0.315 61.935 62.100 0.252 0.000 0.963 74 T CB 1.189 70.223 68.868 0.276 0.000 0.955 74 T HN 0.701 nan 8.240 nan 0.000 0.449 75 T N 4.611 119.198 114.554 0.056 0.000 2.728 75 T HA 0.373 4.744 4.350 0.035 0.000 0.296 75 T C 0.109 174.821 174.700 0.019 0.000 0.940 75 T CA -0.319 61.827 62.100 0.076 0.000 1.013 75 T CB -0.248 68.643 68.868 0.038 0.000 0.912 75 T HN 0.288 nan 8.240 nan 0.000 0.484 76 F N 5.373 125.267 119.950 -0.095 0.000 2.529 76 F HA 0.255 4.804 4.527 0.035 0.000 0.365 76 F C -1.534 174.210 175.800 -0.092 0.000 1.102 76 F CA -1.999 55.917 58.000 -0.140 0.000 1.271 76 F CB 0.050 38.939 39.000 -0.185 0.000 1.120 76 F HN 0.374 nan 8.300 nan 0.000 0.579 77 P HA 0.018 nan 4.420 nan 0.000 0.267 77 P C 0.071 177.403 177.300 0.053 0.000 1.200 77 P CA 0.162 63.265 63.100 0.006 0.000 0.772 77 P CB 0.626 32.312 31.700 -0.024 0.000 0.855 78 A N 3.111 125.952 122.820 0.034 0.000 1.948 78 A HA -0.219 4.122 4.320 0.035 0.000 0.220 78 A C 1.391 179.000 177.584 0.042 0.000 1.177 78 A CA 2.238 54.296 52.037 0.035 0.000 0.636 78 A CB -1.277 17.736 19.000 0.021 0.000 0.815 78 A HN 0.669 nan 8.150 nan 0.000 0.449 79 D N -0.165 120.258 120.400 0.038 0.000 2.336 79 D HA 0.381 5.042 4.640 0.035 0.000 0.228 79 D C 0.465 176.809 176.300 0.074 0.000 1.120 79 D CA 0.296 54.323 54.000 0.046 0.000 0.839 79 D CB -0.809 40.009 40.800 0.031 0.000 0.932 79 D HN 0.398 nan 8.370 nan 0.000 0.509 80 A N 2.196 125.078 122.820 0.103 0.000 2.548 80 A HA 0.312 4.653 4.320 0.035 0.000 0.247 80 A C -1.863 175.844 177.584 0.205 0.000 1.067 80 A CA -0.841 51.306 52.037 0.183 0.000 0.757 80 A CB -0.213 18.936 19.000 0.247 0.000 0.996 80 A HN 0.212 nan 8.150 nan 0.000 0.504 81 P HA 0.306 nan 4.420 nan 0.000 0.272 81 P C -0.058 177.375 177.300 0.223 0.000 1.223 81 P CA -0.040 63.162 63.100 0.170 0.000 0.784 81 P CB 0.810 32.571 31.700 0.102 0.000 0.923 82 A N 1.783 124.684 122.820 0.135 0.000 2.511 82 A HA 0.539 4.880 4.320 0.035 0.000 0.242 82 A C 0.912 178.569 177.584 0.121 0.000 1.069 82 A CA 1.051 53.163 52.037 0.126 0.000 0.763 82 A CB -1.040 18.001 19.000 0.069 0.000 1.001 82 A HN 0.933 nan 8.150 nan 0.000 0.498 83 G N 1.288 110.181 108.800 0.156 0.000 2.278 83 G HA2 0.184 4.165 3.960 0.035 0.000 0.265 83 G HA3 0.184 4.165 3.960 0.035 0.000 0.265 83 G C -0.960 174.034 174.900 0.157 0.000 1.329 83 G CA -0.486 44.669 45.100 0.092 0.000 1.017 83 G HN 0.818 nan 8.290 nan 0.000 0.472 84 E N -0.341 119.890 120.200 0.052 0.000 2.266 84 E HA 0.554 4.926 4.350 0.035 0.000 0.277 84 E C -1.469 175.171 176.600 0.066 0.000 1.018 84 E CA -0.316 56.162 56.400 0.130 0.000 0.840 84 E CB 1.525 31.267 29.700 0.070 0.000 1.082 84 E HN 0.362 nan 8.360 nan 0.000 0.395 85 Y N 0.852 121.286 120.300 0.224 0.000 2.426 85 Y HA 0.205 4.777 4.550 0.037 0.000 0.325 85 Y C 0.026 176.148 175.900 0.370 0.000 0.989 85 Y CA -0.709 57.612 58.100 0.368 0.000 1.284 85 Y CB 1.693 40.503 38.460 0.583 0.000 1.104 85 Y HN 0.321 nan 8.280 nan 0.000 0.481 86 T N 5.558 120.316 114.554 0.340 0.000 2.869 86 T HA 0.535 4.906 4.350 0.035 0.000 0.295 86 T C -0.634 174.130 174.700 0.107 0.000 0.987 86 T CA -0.156 62.039 62.100 0.159 0.000 1.109 86 T CB -0.048 68.885 68.868 0.109 0.000 0.932 86 T HN 0.448 nan 8.240 nan 0.000 0.518 87 F N 1.532 121.329 119.950 -0.255 0.000 2.643 87 F HA 0.824 5.365 4.527 0.022 0.000 0.314 87 F C -1.222 174.432 175.800 -0.243 0.000 1.096 87 F CA -1.760 55.885 58.000 -0.592 0.000 0.953 87 F CB 1.297 39.459 39.000 -1.397 0.000 1.345 87 F HN 0.647 nan 8.300 nan 0.000 0.468 88 Y N -0.649 119.674 120.300 0.037 0.000 2.670 88 Y HA 0.620 5.190 4.550 0.034 0.000 0.334 88 Y C -1.268 174.849 175.900 0.362 0.000 1.185 88 Y CA -2.097 56.125 58.100 0.204 0.000 1.053 88 Y CB 0.751 39.261 38.460 0.084 0.000 1.298 88 Y HN 1.036 nan 8.280 nan 0.000 0.459 89 C N 2.410 122.058 119.300 0.581 0.000 2.369 89 C HA 0.371 4.852 4.460 0.035 0.000 0.358 89 C C 1.300 176.490 174.990 0.333 0.000 1.274 89 C CA -0.003 59.228 59.018 0.356 0.000 1.935 89 C CB 0.079 27.916 27.740 0.161 0.000 2.431 89 C HN 1.060 nan 8.230 nan 0.000 0.545 90 E N 3.752 124.107 120.200 0.259 0.000 2.028 90 E HA -0.091 4.280 4.350 0.035 0.000 0.191 90 E C -0.561 176.063 176.600 0.040 0.000 0.988 90 E CA 1.562 58.082 56.400 0.200 0.000 0.799 90 E CB -0.559 29.237 29.700 0.161 0.000 0.755 90 E HN 0.683 nan 8.360 nan 0.000 0.447 91 P HA -0.175 nan 4.420 nan 0.000 0.216 91 P C 0.440 177.634 177.300 -0.177 0.000 1.153 91 P CA 1.655 64.617 63.100 -0.230 0.000 0.858 91 P CB -0.103 31.287 31.700 -0.517 0.000 0.789 92 H N -2.357 116.746 119.070 0.054 0.000 2.549 92 H HA 0.260 4.837 4.556 0.035 0.000 0.279 92 H C 2.140 177.476 175.328 0.015 0.000 1.018 92 H CA -0.386 55.678 56.048 0.028 0.000 1.175 92 H CB 0.139 29.921 29.762 0.034 0.000 1.485 92 H HN -0.046 nan 8.280 nan 0.000 0.543 93 R N 0.926 121.495 120.500 0.115 0.000 2.096 93 R HA -0.134 4.227 4.340 0.035 0.000 0.240 93 R C 2.175 178.477 176.300 0.003 0.000 1.139 93 R CA 1.711 57.834 56.100 0.038 0.000 0.952 93 R CB -0.406 29.837 30.300 -0.095 0.000 0.854 93 R HN 0.403 nan 8.270 nan 0.000 0.436 94 G N -1.063 107.740 108.800 0.006 0.000 2.572 94 G HA2 -0.064 3.917 3.960 0.035 0.000 0.216 94 G HA3 -0.064 3.917 3.960 0.035 0.000 0.216 94 G C 1.176 176.082 174.900 0.011 0.000 1.133 94 G CA 0.433 45.530 45.100 -0.005 0.000 0.791 94 G HN 0.447 nan 8.290 nan 0.000 0.538 95 A N -0.524 122.318 122.820 0.037 0.000 2.251 95 A HA 0.499 4.840 4.320 0.035 0.000 0.209 95 A C 1.879 179.463 177.584 -0.000 0.000 1.187 95 A CA 1.310 53.358 52.037 0.019 0.000 0.823 95 A CB -0.205 18.808 19.000 0.022 0.000 0.846 95 A HN 1.401 nan 8.150 nan 0.000 0.486 96 G N -1.754 107.052 108.800 0.010 0.000 2.192 96 G HA2 -0.199 3.782 3.960 0.035 0.000 0.193 96 G HA3 -0.199 3.782 3.960 0.035 0.000 0.193 96 G C 0.285 175.196 174.900 0.017 0.000 0.999 96 G CA 0.088 45.190 45.100 0.004 0.000 0.659 96 G HN 0.493 nan 8.290 nan 0.000 0.503 97 M N 2.164 121.780 119.600 0.027 0.000 3.011 97 M HA 0.566 5.068 4.480 0.035 0.000 0.292 97 M C -0.615 175.799 176.300 0.189 0.000 1.440 97 M CA 0.122 55.416 55.300 -0.011 0.000 1.552 97 M CB 0.146 32.682 32.600 -0.107 0.000 1.187 97 M HN -0.017 nan 8.290 nan 0.000 0.520 98 V N 2.964 123.014 119.914 0.228 0.000 2.841 98 V HA 0.913 5.054 4.120 0.035 0.000 0.310 98 V C 0.179 176.235 176.094 -0.063 0.000 1.090 98 V CA -0.779 61.611 62.300 0.149 0.000 0.930 98 V CB 2.088 33.935 31.823 0.039 0.000 1.014 98 V HN 0.774 nan 8.190 nan 0.000 0.425 99 G N 2.087 110.431 108.800 -0.760 0.000 2.733 99 G HA2 0.778 4.759 3.960 0.035 0.000 0.288 99 G HA3 0.778 4.759 3.960 0.035 0.000 0.288 99 G C -1.620 172.691 174.900 -0.982 0.000 1.373 99 G CA -0.698 43.718 45.100 -1.139 0.000 0.895 99 G HN 0.640 nan 8.290 nan 0.000 0.479 100 K N 0.382 120.573 120.400 -0.348 0.000 2.581 100 K HA 0.482 4.823 4.320 0.035 0.000 0.249 100 K C -1.504 175.236 176.600 0.234 0.000 0.966 100 K CA -0.636 55.667 56.287 0.026 0.000 0.811 100 K CB 1.901 34.406 32.500 0.007 0.000 1.223 100 K HN 0.392 nan 8.250 nan 0.000 0.438 101 I N 2.822 123.622 120.570 0.383 0.000 2.359 101 I HA 0.233 4.424 4.170 0.035 0.000 0.294 101 I C -0.226 176.011 176.117 0.201 0.000 0.987 101 I CA -0.518 60.915 61.300 0.222 0.000 1.225 101 I CB 2.152 40.268 38.000 0.193 0.000 1.366 101 I HN 0.511 nan 8.210 nan 0.000 0.466 102 T N 5.677 120.265 114.554 0.058 0.000 2.779 102 T HA 0.402 4.773 4.350 0.035 0.000 0.280 102 T C -0.250 174.438 174.700 -0.019 0.000 0.987 102 T CA -0.430 61.720 62.100 0.083 0.000 0.966 102 T CB 1.490 70.380 68.868 0.036 0.000 0.933 102 T HN 0.136 nan 8.240 nan 0.000 0.442 103 V N 3.109 123.061 119.914 0.063 0.000 2.439 103 V HA 0.816 4.958 4.120 0.035 0.000 0.282 103 V C 0.295 176.406 176.094 0.028 0.000 1.039 103 V CA -0.348 61.935 62.300 -0.028 0.000 0.913 103 V CB 0.889 32.733 31.823 0.036 0.000 0.983 103 V HN 1.113 nan 8.190 nan 0.000 0.460 104 A N 3.694 126.506 122.820 -0.015 0.000 2.583 104 A HA 0.926 5.267 4.320 0.035 0.000 0.289 104 A C 0.187 177.770 177.584 -0.002 0.000 1.151 104 A CA -0.137 51.902 52.037 0.003 0.000 0.695 104 A CB 1.189 20.185 19.000 -0.007 0.000 1.290 104 A HN 1.010 nan 8.150 nan 0.000 0.419 105 G N 0.000 108.804 108.800 0.006 0.000 5.446 105 G HA2 0.000 3.981 3.960 0.035 0.000 0.244 105 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 105 G CA 0.000 45.104 45.100 0.007 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925