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 2e27_1_L DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPSSL SASLGGKVTI TcKANQDIKK KIAWYQHKPG KGPRLLIYYT DATA SEQUENCE STLKSGISSR FSGSGSGRDY SFSISNLEPE DAATYYcLQY DNFTWTFGGG DATA SEQUENCE TKLEIKR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.117 176.117 -0.000 0.000 1.063 2 I CA 0.000 61.302 61.300 0.003 0.000 1.566 2 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 3 Q N 5.787 125.590 119.800 0.005 0.000 2.222 3 Q HA 0.715 5.047 4.340 -0.015 0.000 0.252 3 Q C -0.974 175.029 176.000 0.004 0.000 0.926 3 Q CA -0.867 54.942 55.803 0.010 0.000 0.899 3 Q CB 2.366 31.116 28.738 0.020 0.000 1.250 3 Q HN 0.367 nan 8.270 nan 0.000 0.441 4 M N 1.728 121.332 119.600 0.007 0.000 2.259 4 M HA 0.371 4.843 4.480 -0.015 0.000 0.304 4 M C -0.988 175.333 176.300 0.034 0.000 1.019 4 M CA -0.419 54.882 55.300 0.002 0.000 0.922 4 M CB 1.858 34.432 32.600 -0.042 0.000 1.600 4 M HN 0.467 nan 8.290 nan 0.000 0.433 5 T N 2.738 117.320 114.554 0.047 0.000 2.786 5 T HA 0.455 4.796 4.350 -0.015 0.000 0.283 5 T C -0.354 174.397 174.700 0.085 0.000 0.992 5 T CA -0.474 61.664 62.100 0.063 0.000 0.954 5 T CB 1.862 70.765 68.868 0.058 0.000 0.934 5 T HN 0.570 nan 8.240 nan 0.000 0.440 6 Q N 1.791 121.649 119.800 0.097 0.000 2.235 6 Q HA 0.686 5.017 4.340 -0.015 0.000 0.256 6 Q C -0.896 175.176 176.000 0.121 0.000 0.951 6 Q CA -0.547 55.336 55.803 0.134 0.000 0.890 6 Q CB 1.349 30.172 28.738 0.142 0.000 1.279 6 Q HN 0.651 nan 8.270 nan 0.000 0.444 7 S N 3.285 119.071 115.700 0.143 0.000 2.543 7 S HA 0.618 5.079 4.470 -0.015 0.000 0.271 7 S C -2.788 171.878 174.600 0.109 0.000 1.148 7 S CA -1.288 56.976 58.200 0.106 0.000 0.914 7 S CB 1.645 64.895 63.200 0.085 0.000 1.096 7 S HN 0.510 nan 8.310 nan 0.000 0.471 8 P HA 0.275 nan 4.420 nan 0.000 0.277 8 P C 0.513 177.851 177.300 0.063 0.000 1.271 8 P CA -0.424 62.712 63.100 0.060 0.000 0.795 8 P CB 0.738 32.464 31.700 0.042 0.000 1.101 9 S N -1.331 114.398 115.700 0.048 0.000 2.470 9 S HA 0.085 4.546 4.470 -0.015 0.000 0.225 9 S C 0.801 175.422 174.600 0.034 0.000 1.006 9 S CA 0.420 58.644 58.200 0.041 0.000 0.934 9 S CB -0.695 62.526 63.200 0.035 0.000 0.778 9 S HN 0.753 nan 8.310 nan 0.000 0.517 10 S N 0.388 116.110 115.700 0.037 0.000 2.567 10 S HA 0.710 5.171 4.470 -0.015 0.000 0.270 10 S C -1.493 173.127 174.600 0.033 0.000 1.152 10 S CA -0.955 57.267 58.200 0.036 0.000 0.835 10 S CB 1.371 64.588 63.200 0.028 0.000 1.115 10 S HN 1.027 nan 8.310 nan 0.000 0.459 11 L N -1.879 119.365 121.223 0.034 0.000 2.710 11 L HA 0.958 5.289 4.340 -0.015 0.000 0.260 11 L C -1.163 175.721 176.870 0.024 0.000 0.993 11 L CA -0.628 54.227 54.840 0.024 0.000 0.877 11 L CB 1.539 43.608 42.059 0.017 0.000 1.461 11 L HN 0.637 nan 8.230 nan 0.000 0.413 12 S N 0.614 116.322 115.700 0.014 0.000 2.519 12 S HA 0.982 5.443 4.470 -0.015 0.000 0.309 12 S C -0.492 174.110 174.600 0.004 0.000 1.100 12 S CA -0.075 58.133 58.200 0.013 0.000 1.059 12 S CB 1.517 64.724 63.200 0.011 0.000 1.008 12 S HN 1.124 nan 8.310 nan 0.000 0.478 13 A N 2.268 125.089 122.820 0.003 0.000 2.515 13 A HA 0.864 5.175 4.320 -0.015 0.000 0.296 13 A C -0.286 177.293 177.584 -0.007 0.000 1.094 13 A CA -0.719 51.313 52.037 -0.009 0.000 0.718 13 A CB 1.397 20.384 19.000 -0.022 0.000 1.307 13 A HN 0.605 nan 8.150 nan 0.000 0.408 14 S N 0.239 115.930 115.700 -0.015 0.000 2.632 14 S HA 0.547 5.008 4.470 -0.015 0.000 0.271 14 S C 0.204 174.792 174.600 -0.020 0.000 1.260 14 S CA -0.525 57.667 58.200 -0.014 0.000 1.010 14 S CB 0.544 63.735 63.200 -0.015 0.000 0.965 14 S HN 0.539 nan 8.310 nan 0.000 0.534 15 L N 1.574 122.788 121.223 -0.016 0.000 2.483 15 L HA 0.320 4.651 4.340 -0.015 0.000 0.276 15 L C 1.627 178.477 176.870 -0.033 0.000 1.213 15 L CA 0.627 55.454 54.840 -0.021 0.000 0.843 15 L CB -0.270 41.781 42.059 -0.013 0.000 1.107 15 L HN 1.054 nan 8.230 nan 0.000 0.487 16 G N 1.598 110.371 108.800 -0.045 0.000 2.253 16 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.251 16 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.251 16 G C 0.510 175.371 174.900 -0.065 0.000 0.998 16 G CA -0.095 44.973 45.100 -0.054 0.000 0.621 16 G HN 1.038 nan 8.290 nan 0.000 0.524 17 G N -0.352 108.409 108.800 -0.065 0.000 2.557 17 G HA2 0.561 4.513 3.960 -0.015 0.000 0.292 17 G HA3 0.561 4.513 3.960 -0.015 0.000 0.292 17 G C -0.260 174.580 174.900 -0.101 0.000 1.237 17 G CA 0.224 45.280 45.100 -0.073 0.000 0.978 17 G HN 0.570 nan 8.290 nan 0.000 0.498 18 K N -1.050 119.285 120.400 -0.108 0.000 2.270 18 K HA 0.567 4.878 4.320 -0.015 0.000 0.255 18 K C -0.628 175.888 176.600 -0.140 0.000 0.936 18 K CA -0.701 55.499 56.287 -0.144 0.000 0.809 18 K CB 1.827 34.240 32.500 -0.145 0.000 1.131 18 K HN 0.441 nan 8.250 nan 0.000 0.427 19 V N -0.258 119.550 119.914 -0.178 0.000 2.769 19 V HA 0.686 4.797 4.120 -0.015 0.000 0.312 19 V C -0.819 175.145 176.094 -0.216 0.000 1.061 19 V CA -0.548 61.656 62.300 -0.160 0.000 0.931 19 V CB 1.772 33.513 31.823 -0.137 0.000 1.010 19 V HN 0.770 nan 8.190 nan 0.000 0.433 20 T N 4.720 119.176 114.554 -0.163 0.000 2.881 20 T HA 0.730 5.071 4.350 -0.015 0.000 0.290 20 T C -0.547 174.096 174.700 -0.096 0.000 1.000 20 T CA -0.184 61.810 62.100 -0.177 0.000 0.978 20 T CB 1.371 70.154 68.868 -0.142 0.000 0.997 20 T HN 0.691 nan 8.240 nan 0.000 0.443 21 I N 2.523 123.042 120.570 -0.085 0.000 2.693 21 I HA 0.619 4.780 4.170 -0.015 0.000 0.303 21 I C 0.489 176.657 176.117 0.085 0.000 1.025 21 I CA -0.858 60.463 61.300 0.035 0.000 1.086 21 I CB 2.443 40.517 38.000 0.124 0.000 1.268 21 I HN 0.701 nan 8.210 nan 0.000 0.440 22 T N 0.847 115.526 114.554 0.208 0.000 2.930 22 T HA 0.655 4.996 4.350 -0.015 0.000 0.290 22 T C -0.995 173.955 174.700 0.415 0.000 1.052 22 T CA -0.756 61.522 62.100 0.297 0.000 1.017 22 T CB 1.908 70.876 68.868 0.167 0.000 1.137 22 T HN 0.730 nan 8.240 nan 0.000 0.511 23 c N 1.596 120.447 118.600 0.418 0.000 2.782 23 c HA 0.811 5.372 4.570 -0.015 0.000 0.328 23 c C -1.234 172.995 174.090 0.231 0.000 1.145 23 c CA -0.632 55.867 56.329 0.283 0.000 1.358 23 c CB 0.887 43.503 42.510 0.178 0.000 1.841 23 c HN 1.243 nan 8.230 nan 0.000 0.477 24 K N 4.147 124.634 120.400 0.146 0.000 2.426 24 K HA 0.778 5.090 4.320 -0.015 0.000 0.254 24 K C -0.459 176.195 176.600 0.090 0.000 0.936 24 K CA -0.165 56.195 56.287 0.122 0.000 0.801 24 K CB 1.719 34.269 32.500 0.083 0.000 1.139 24 K HN 0.918 nan 8.250 nan 0.000 0.424 25 A N 2.388 125.269 122.820 0.101 0.000 2.269 25 A HA 0.242 4.553 4.320 -0.015 0.000 0.319 25 A C 0.455 178.066 177.584 0.046 0.000 1.110 25 A CA -0.698 51.373 52.037 0.057 0.000 0.847 25 A CB 0.446 19.482 19.000 0.059 0.000 1.161 25 A HN 0.962 nan 8.150 nan 0.000 0.497 26 N N -0.210 118.507 118.700 0.029 0.000 2.383 26 N HA 0.002 4.733 4.740 -0.015 0.000 0.192 26 N C 0.020 175.545 175.510 0.025 0.000 1.141 26 N CA 0.477 53.542 53.050 0.026 0.000 0.851 26 N CB 0.025 38.525 38.487 0.021 0.000 0.976 26 N HN 0.809 nan 8.380 nan 0.000 0.465 27 Q N -1.686 118.131 119.800 0.029 0.000 2.756 27 Q HA 0.197 4.529 4.340 -0.015 0.000 0.295 27 Q C -2.015 174.009 176.000 0.040 0.000 0.903 27 Q CA -0.906 54.913 55.803 0.028 0.000 0.768 27 Q CB 0.318 29.068 28.738 0.021 0.000 1.472 27 Q HN -0.148 nan 8.270 nan 0.000 0.416 28 D N 1.740 122.163 120.400 0.039 0.000 2.412 28 D HA 0.093 4.724 4.640 -0.015 0.000 0.257 28 D C 0.576 176.903 176.300 0.045 0.000 1.217 28 D CA -0.013 54.019 54.000 0.054 0.000 0.897 28 D CB 0.588 41.413 40.800 0.041 0.000 1.132 28 D HN 0.586 nan 8.370 nan 0.000 0.493 29 I N -0.017 120.589 120.570 0.059 0.000 3.891 29 I HA 0.144 4.305 4.170 -0.015 0.000 0.331 29 I C 0.186 176.280 176.117 -0.039 0.000 1.406 29 I CA -0.644 60.637 61.300 -0.031 0.000 1.139 29 I CB -0.078 37.840 38.000 -0.138 0.000 1.056 29 I HN 0.076 nan 8.210 nan 0.000 0.399 30 K N 2.449 122.878 120.400 0.048 0.000 3.071 30 K HA -0.230 4.081 4.320 -0.015 0.000 0.262 30 K C 0.396 177.037 176.600 0.069 0.000 0.977 30 K CA 0.893 57.224 56.287 0.073 0.000 0.721 30 K CB -2.014 30.527 32.500 0.069 0.000 1.293 30 K HN 0.776 nan 8.250 nan 0.000 0.475 31 K N -1.651 118.776 120.400 0.044 0.000 3.349 31 K HA -0.234 4.077 4.320 -0.015 0.000 0.310 31 K C -0.334 176.065 176.600 -0.334 0.000 1.267 31 K CA 1.700 57.900 56.287 -0.145 0.000 0.920 31 K CB -0.797 31.470 32.500 -0.389 0.000 1.240 31 K HN 0.405 nan 8.250 nan 0.000 0.453 32 K N 1.235 121.429 120.400 -0.343 0.000 2.307 32 K HA 0.304 4.615 4.320 -0.015 0.000 0.240 32 K C -0.150 175.801 176.600 -1.082 0.000 1.214 32 K CA 0.120 55.962 56.287 -0.743 0.000 1.149 32 K CB 0.164 32.192 32.500 -0.787 0.000 1.668 32 K HN 0.221 nan 8.250 nan 0.000 0.314 33 I N 0.320 120.499 120.570 -0.651 0.000 2.689 33 I HA 0.563 4.725 4.170 -0.015 0.000 0.299 33 I C -1.360 174.685 176.117 -0.119 0.000 1.059 33 I CA -0.737 60.241 61.300 -0.537 0.000 1.055 33 I CB 1.756 39.252 38.000 -0.840 0.000 1.243 33 I HN 0.369 nan 8.210 nan 0.000 0.425 34 A N 5.296 128.009 122.820 -0.177 0.000 2.479 34 A HA 0.799 5.110 4.320 -0.015 0.000 0.296 34 A C -2.342 175.016 177.584 -0.377 0.000 1.121 34 A CA -0.442 51.557 52.037 -0.064 0.000 0.743 34 A CB 1.129 20.147 19.000 0.029 0.000 1.323 34 A HN 0.714 nan 8.150 nan 0.000 0.415 35 W N -0.295 120.906 121.300 -0.166 0.000 2.739 35 W HA 0.669 5.321 4.660 -0.014 0.000 0.331 35 W C -1.345 174.966 176.519 -0.348 0.000 1.049 35 W CA 0.015 57.206 57.345 -0.257 0.000 1.234 35 W CB 1.511 30.610 29.460 -0.601 0.000 1.404 35 W HN 0.592 nan 8.180 nan 0.000 0.477 36 Y N 1.293 121.628 120.300 0.059 0.000 2.485 36 Y HA 0.393 4.940 4.550 -0.004 0.000 0.345 36 Y C 0.016 175.933 175.900 0.029 0.000 0.998 36 Y CA -1.342 56.783 58.100 0.042 0.000 1.059 36 Y CB 2.177 40.676 38.460 0.065 0.000 1.234 36 Y HN 0.309 nan 8.280 nan 0.000 0.461 37 Q N 2.773 122.606 119.800 0.055 0.000 2.316 37 Q HA 0.293 4.624 4.340 -0.015 0.000 0.264 37 Q C -1.698 174.287 176.000 -0.025 0.000 0.987 37 Q CA -0.614 55.039 55.803 -0.249 0.000 0.852 37 Q CB 1.040 29.619 28.738 -0.264 0.000 1.287 37 Q HN 0.926 nan 8.270 nan 0.000 0.448 38 H N 4.173 123.136 119.070 -0.179 0.000 2.866 38 H HA 0.341 4.879 4.556 -0.031 0.000 0.287 38 H C -1.016 174.265 175.328 -0.078 0.000 1.106 38 H CA -0.656 55.367 56.048 -0.042 0.000 1.396 38 H CB 0.768 30.588 29.762 0.097 0.000 1.469 38 H HN 0.492 nan 8.280 nan 0.000 0.500 39 K N 5.784 126.208 120.400 0.039 0.000 2.205 39 K HA 0.224 4.535 4.320 -0.015 0.000 0.279 39 K C -2.458 174.081 176.600 -0.103 0.000 1.027 39 K CA -1.895 54.366 56.287 -0.043 0.000 0.932 39 K CB 1.054 33.560 32.500 0.011 0.000 1.032 39 K HN 0.472 nan 8.250 nan 0.000 0.466 40 P HA -0.091 nan 4.420 nan 0.000 0.263 40 P C 0.520 177.784 177.300 -0.059 0.000 1.195 40 P CA 0.746 63.766 63.100 -0.134 0.000 0.762 40 P CB 0.695 32.340 31.700 -0.091 0.000 0.799 41 G N 2.012 110.785 108.800 -0.045 0.000 2.194 41 G HA2 -0.166 3.786 3.960 -0.015 0.000 0.236 41 G HA3 -0.166 3.786 3.960 -0.015 0.000 0.236 41 G C 0.081 174.999 174.900 0.030 0.000 0.987 41 G CA -0.125 44.974 45.100 -0.002 0.000 0.635 41 G HN 0.574 nan 8.290 nan 0.000 0.520 42 K N 0.414 120.847 120.400 0.054 0.000 2.350 42 K HA 0.678 4.990 4.320 -0.015 0.000 0.241 42 K C 0.574 177.283 176.600 0.181 0.000 0.994 42 K CA -0.103 56.241 56.287 0.095 0.000 0.839 42 K CB 1.624 34.177 32.500 0.088 0.000 1.244 42 K HN 0.370 nan 8.250 nan 0.000 0.443 43 G N 1.323 110.196 108.800 0.122 0.000 2.537 43 G HA2 0.400 4.351 3.960 -0.015 0.000 0.273 43 G HA3 0.400 4.351 3.960 -0.015 0.000 0.273 43 G C -2.424 172.488 174.900 0.020 0.000 1.189 43 G CA -1.031 44.111 45.100 0.070 0.000 0.881 43 G HN 0.190 nan 8.290 nan 0.000 0.535 44 P HA 0.170 nan 4.420 nan 0.000 0.267 44 P C -0.325 177.027 177.300 0.088 0.000 1.200 44 P CA 0.095 63.091 63.100 -0.173 0.000 0.772 44 P CB 0.571 32.054 31.700 -0.360 0.000 0.855 45 R N 2.794 123.389 120.500 0.158 0.000 2.476 45 R HA 0.419 4.750 4.340 -0.015 0.000 0.305 45 R C -1.124 175.171 176.300 -0.008 0.000 0.965 45 R CA -1.043 55.118 56.100 0.102 0.000 0.867 45 R CB 0.664 30.984 30.300 0.034 0.000 1.176 45 R HN 0.322 nan 8.270 nan 0.000 0.447 46 L N 5.742 126.872 121.223 -0.155 0.000 2.410 46 L HA 0.175 4.506 4.340 -0.015 0.000 0.273 46 L C -0.273 176.431 176.870 -0.278 0.000 1.152 46 L CA 0.636 55.127 54.840 -0.580 0.000 0.855 46 L CB 0.795 42.598 42.059 -0.427 0.000 1.129 46 L HN 0.859 nan 8.230 nan 0.000 0.463 47 L N 5.006 126.064 121.223 -0.275 0.000 2.586 47 L HA 0.346 4.678 4.340 -0.015 0.000 0.204 47 L C -0.060 176.822 176.870 0.019 0.000 1.053 47 L CA -0.092 54.672 54.840 -0.125 0.000 0.856 47 L CB 0.204 42.142 42.059 -0.202 0.000 1.192 47 L HN 0.426 nan 8.230 nan 0.000 0.484 48 I N -0.308 120.301 120.570 0.064 0.000 2.686 48 I HA 0.343 4.505 4.170 -0.015 0.000 0.295 48 I C -1.126 175.108 176.117 0.194 0.000 1.114 48 I CA -0.627 60.757 61.300 0.141 0.000 1.038 48 I CB 2.053 40.234 38.000 0.302 0.000 1.238 48 I HN 0.029 nan 8.210 nan 0.000 0.420 49 Y N 3.038 123.416 120.300 0.130 0.000 2.644 49 Y HA 0.516 5.056 4.550 -0.015 0.000 0.338 49 Y C -0.108 175.960 175.900 0.281 0.000 1.119 49 Y CA -1.714 56.486 58.100 0.167 0.000 1.060 49 Y CB 0.397 38.890 38.460 0.056 0.000 1.294 49 Y HN 0.486 nan 8.280 nan 0.000 0.472 50 Y N 1.953 122.519 120.300 0.445 0.000 3.054 50 Y HA -0.321 4.219 4.550 -0.016 0.000 0.210 50 Y C 1.008 176.989 175.900 0.135 0.000 1.212 50 Y CA 1.506 59.767 58.100 0.269 0.000 1.118 50 Y CB -1.768 36.855 38.460 0.271 0.000 1.292 50 Y HN 1.057 nan 8.280 nan 0.000 0.533 51 T N -2.569 111.972 114.554 -0.021 0.000 12.209 51 T HA -0.347 3.994 4.350 -0.015 0.000 0.417 51 T C 1.020 175.795 174.700 0.124 0.000 1.458 51 T CA 2.212 64.339 62.100 0.046 0.000 2.409 51 T CB -1.497 67.346 68.868 -0.042 0.000 2.842 51 T HN 0.554 nan 8.240 nan 0.000 0.841 52 S N 0.130 115.848 115.700 0.030 0.000 2.787 52 S HA 0.258 4.719 4.470 -0.015 0.000 0.255 52 S C 0.220 174.808 174.600 -0.020 0.000 1.051 52 S CA -0.146 58.073 58.200 0.031 0.000 1.124 52 S CB 1.246 64.456 63.200 0.016 0.000 1.104 52 S HN 0.595 nan 8.310 nan 0.000 0.623 53 T N 3.331 117.822 114.554 -0.105 0.000 2.761 53 T HA 0.341 4.682 4.350 -0.015 0.000 0.296 53 T C -0.370 174.129 174.700 -0.335 0.000 0.934 53 T CA -0.171 61.763 62.100 -0.277 0.000 1.091 53 T CB 0.630 69.171 68.868 -0.546 0.000 0.896 53 T HN 0.083 nan 8.240 nan 0.000 0.515 54 L N 4.276 125.406 121.223 -0.156 0.000 2.361 54 L HA 0.380 4.711 4.340 -0.015 0.000 0.278 54 L C 0.355 177.204 176.870 -0.035 0.000 1.113 54 L CA -0.491 54.321 54.840 -0.047 0.000 0.849 54 L CB 0.443 42.518 42.059 0.028 0.000 1.155 54 L HN 0.405 nan 8.230 nan 0.000 0.452 55 K N 3.275 123.705 120.400 0.050 0.000 2.448 55 K HA 0.142 4.453 4.320 -0.015 0.000 0.278 55 K C -0.076 176.597 176.600 0.122 0.000 1.009 55 K CA 0.406 56.799 56.287 0.177 0.000 0.995 55 K CB 0.386 32.986 32.500 0.166 0.000 0.917 55 K HN 0.744 nan 8.250 nan 0.000 0.481 56 S N 2.930 118.709 115.700 0.132 0.000 2.575 56 S HA 0.299 4.760 4.470 -0.015 0.000 0.295 56 S C 1.161 175.808 174.600 0.078 0.000 1.267 56 S CA 0.061 58.316 58.200 0.092 0.000 1.074 56 S CB 0.240 63.490 63.200 0.084 0.000 0.829 56 S HN 1.203 nan 8.310 nan 0.000 0.497 57 G N 2.119 110.962 108.800 0.072 0.000 2.195 57 G HA2 -0.207 3.744 3.960 -0.015 0.000 0.246 57 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.246 57 G C 0.038 174.992 174.900 0.090 0.000 0.984 57 G CA 0.048 45.191 45.100 0.071 0.000 0.633 57 G HN 0.694 nan 8.290 nan 0.000 0.525 58 I N 1.820 122.453 120.570 0.106 0.000 2.440 58 I HA 0.476 4.637 4.170 -0.015 0.000 0.294 58 I C 1.265 177.503 176.117 0.203 0.000 0.995 58 I CA -0.618 60.775 61.300 0.154 0.000 1.306 58 I CB 1.230 39.309 38.000 0.131 0.000 1.407 58 I HN 0.203 nan 8.210 nan 0.000 0.501 59 S N 3.433 119.306 115.700 0.287 0.000 2.558 59 S HA -0.023 4.438 4.470 -0.015 0.000 0.288 59 S C 1.361 176.064 174.600 0.171 0.000 1.318 59 S CA 0.077 58.398 58.200 0.202 0.000 1.056 59 S CB 0.427 63.718 63.200 0.151 0.000 0.853 59 S HN 0.734 nan 8.310 nan 0.000 0.505 60 S N 4.550 120.280 115.700 0.050 0.000 2.603 60 S HA 0.047 4.509 4.470 -0.015 0.000 0.229 60 S C 1.411 175.964 174.600 -0.078 0.000 0.972 60 S CA 0.072 58.279 58.200 0.012 0.000 0.935 60 S CB -0.236 62.960 63.200 -0.007 0.000 0.769 60 S HN 0.797 nan 8.310 nan 0.000 0.536 61 R N -0.245 120.134 120.500 -0.201 0.000 2.235 61 R HA 0.178 4.509 4.340 -0.015 0.000 0.213 61 R C -0.568 175.427 176.300 -0.508 0.000 1.059 61 R CA 0.452 56.318 56.100 -0.390 0.000 0.997 61 R CB -0.115 29.860 30.300 -0.541 0.000 0.884 61 R HN 0.428 nan 8.270 nan 0.000 0.462 62 F N 0.412 120.303 119.950 -0.100 0.000 2.404 62 F HA 0.250 4.769 4.527 -0.012 0.000 0.339 62 F C 0.693 176.400 175.800 -0.155 0.000 1.105 62 F CA -0.570 57.333 58.000 -0.162 0.000 1.087 62 F CB 1.569 40.600 39.000 0.052 0.000 1.143 62 F HN -0.140 nan 8.300 nan 0.000 0.491 63 S N 0.820 116.455 115.700 -0.110 0.000 2.625 63 S HA 0.964 5.425 4.470 -0.015 0.000 0.271 63 S C -0.798 173.732 174.600 -0.117 0.000 1.161 63 S CA -0.681 57.470 58.200 -0.081 0.000 0.820 63 S CB 1.809 64.936 63.200 -0.121 0.000 1.137 63 S HN 1.043 nan 8.310 nan 0.000 0.470 64 G N -0.094 108.693 108.800 -0.022 0.000 2.704 64 G HA2 0.769 4.720 3.960 -0.015 0.000 0.293 64 G HA3 0.769 4.720 3.960 -0.015 0.000 0.293 64 G C -0.947 173.986 174.900 0.054 0.000 1.421 64 G CA -0.199 44.915 45.100 0.022 0.000 0.870 64 G HN 1.761 nan 8.290 nan 0.000 0.492 65 S N -1.283 114.477 115.700 0.100 0.000 2.656 65 S HA 0.981 5.442 4.470 -0.015 0.000 0.273 65 S C -0.091 174.588 174.600 0.133 0.000 1.168 65 S CA 0.117 58.364 58.200 0.078 0.000 0.817 65 S CB 1.675 64.877 63.200 0.005 0.000 1.146 65 S HN 2.728 nan 8.310 nan 0.000 0.475 66 G N -0.315 108.496 108.800 0.017 0.000 2.347 66 G HA2 0.467 4.418 3.960 -0.015 0.000 0.477 66 G HA3 0.467 4.418 3.960 -0.015 0.000 0.477 66 G C -0.754 173.967 174.900 -0.299 0.000 1.349 66 G CA 0.014 44.995 45.100 -0.199 0.000 1.000 66 G HN 1.880 nan 8.290 nan 0.000 0.605 67 S N -1.548 113.759 115.700 -0.654 0.000 2.595 67 S HA 0.788 5.250 4.470 -0.015 0.000 0.270 67 S C 0.982 175.348 174.600 -0.389 0.000 1.145 67 S CA 1.284 59.273 58.200 -0.350 0.000 0.825 67 S CB 0.900 64.014 63.200 -0.143 0.000 1.107 67 S HN 3.004 nan 8.310 nan 0.000 0.461 68 G N 3.307 112.053 108.800 -0.090 0.000 2.620 68 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.315 68 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.315 68 G C 0.472 175.397 174.900 0.042 0.000 1.179 68 G CA 0.843 45.927 45.100 -0.026 0.000 0.971 68 G HN 0.869 nan 8.290 nan 0.000 0.544 69 R N 1.077 121.560 120.500 -0.028 0.000 2.335 69 R HA 0.233 4.564 4.340 -0.015 0.000 0.210 69 R C -0.428 175.888 176.300 0.026 0.000 0.892 69 R CA 0.336 56.479 56.100 0.072 0.000 1.048 69 R CB 0.518 30.841 30.300 0.039 0.000 1.067 69 R HN 0.448 nan 8.270 nan 0.000 0.524 70 D N 0.133 120.372 120.400 -0.268 0.000 2.344 70 D HA 0.253 4.884 4.640 -0.015 0.000 0.239 70 D C -0.894 175.051 176.300 -0.591 0.000 1.064 70 D CA -0.082 53.771 54.000 -0.245 0.000 0.829 70 D CB 1.558 42.270 40.800 -0.146 0.000 1.129 70 D HN -0.078 nan 8.370 nan 0.000 0.506 71 Y N -0.077 120.297 120.300 0.124 0.000 2.576 71 Y HA 0.430 4.972 4.550 -0.013 0.000 0.346 71 Y C 0.218 176.293 175.900 0.292 0.000 1.018 71 Y CA -0.720 57.506 58.100 0.209 0.000 1.050 71 Y CB 2.270 40.894 38.460 0.273 0.000 1.280 71 Y HN 0.124 nan 8.280 nan 0.000 0.474 72 S N 1.566 117.488 115.700 0.370 0.000 2.570 72 S HA 0.680 5.142 4.470 -0.015 0.000 0.286 72 S C -2.016 172.530 174.600 -0.090 0.000 1.099 72 S CA -0.740 57.545 58.200 0.142 0.000 0.913 72 S CB 1.955 65.167 63.200 0.021 0.000 1.085 72 S HN 0.475 nan 8.310 nan 0.000 0.480 73 F N 1.389 120.940 119.950 -0.665 0.000 2.561 73 F HA 0.737 5.258 4.527 -0.010 0.000 0.313 73 F C -0.792 174.683 175.800 -0.541 0.000 1.126 73 F CA -0.126 57.288 58.000 -0.977 0.000 0.918 73 F CB 1.544 39.209 39.000 -2.225 0.000 1.199 73 F HN 0.496 nan 8.300 nan 0.000 0.444 74 S N 5.723 120.768 115.700 -1.092 0.000 2.570 74 S HA 0.735 5.196 4.470 -0.015 0.000 0.286 74 S C -1.076 172.967 174.600 -0.929 0.000 1.099 74 S CA -0.690 57.008 58.200 -0.836 0.000 0.913 74 S CB 1.910 64.841 63.200 -0.449 0.000 1.085 74 S HN 0.535 nan 8.310 nan 0.000 0.480 75 I N 1.962 122.147 120.570 -0.640 0.000 2.439 75 I HA 0.358 4.519 4.170 -0.015 0.000 0.285 75 I C -0.269 175.615 176.117 -0.387 0.000 1.021 75 I CA -0.291 60.694 61.300 -0.524 0.000 1.091 75 I CB 1.865 39.638 38.000 -0.377 0.000 1.242 75 I HN 0.425 nan 8.210 nan 0.000 0.439 76 S N 4.252 119.724 115.700 -0.380 0.000 2.654 76 S HA 0.295 4.756 4.470 -0.015 0.000 0.283 76 S C 0.469 174.924 174.600 -0.242 0.000 1.180 76 S CA -0.586 57.454 58.200 -0.266 0.000 1.021 76 S CB 1.112 64.177 63.200 -0.226 0.000 1.018 76 S HN 0.854 nan 8.310 nan 0.000 0.532 77 N N 0.799 119.397 118.700 -0.170 0.000 2.688 77 N HA -0.168 4.563 4.740 -0.015 0.000 0.258 77 N C -0.858 174.572 175.510 -0.134 0.000 1.016 77 N CA -0.311 52.659 53.050 -0.134 0.000 0.747 77 N CB -1.065 37.346 38.487 -0.128 0.000 0.895 77 N HN 0.547 nan 8.380 nan 0.000 0.543 78 L N 0.893 122.043 121.223 -0.121 0.000 2.653 78 L HA -0.098 4.233 4.340 -0.015 0.000 0.288 78 L C 0.876 177.716 176.870 -0.051 0.000 1.243 78 L CA 1.065 55.852 54.840 -0.089 0.000 0.906 78 L CB 0.206 42.228 42.059 -0.062 0.000 1.154 78 L HN 0.317 nan 8.230 nan 0.000 0.498 79 E N 4.716 124.900 120.200 -0.026 0.000 2.281 79 E HA 0.289 4.630 4.350 -0.015 0.000 0.262 79 E C -1.795 174.826 176.600 0.036 0.000 0.933 79 E CA -1.950 54.452 56.400 0.002 0.000 0.809 79 E CB 1.323 31.026 29.700 0.006 0.000 1.242 79 E HN 0.235 nan 8.360 nan 0.000 0.418 80 P HA -0.143 nan 4.420 nan 0.000 0.216 80 P C 0.384 177.726 177.300 0.070 0.000 1.150 80 P CA 1.312 64.439 63.100 0.045 0.000 0.837 80 P CB 0.350 32.070 31.700 0.033 0.000 0.786 81 E N -0.858 119.390 120.200 0.080 0.000 2.472 81 E HA -0.113 4.228 4.350 -0.015 0.000 0.200 81 E C 1.147 177.843 176.600 0.160 0.000 1.046 81 E CA 0.714 57.177 56.400 0.104 0.000 0.871 81 E CB -0.955 28.807 29.700 0.103 0.000 0.806 81 E HN 0.318 nan 8.360 nan 0.000 0.533 82 D N 0.557 121.068 120.400 0.184 0.000 2.347 82 D HA 0.026 4.657 4.640 -0.015 0.000 0.215 82 D C 0.244 176.735 176.300 0.318 0.000 0.976 82 D CA 0.403 54.587 54.000 0.305 0.000 0.884 82 D CB -0.162 40.788 40.800 0.248 0.000 0.915 82 D HN 0.145 nan 8.370 nan 0.000 0.526 83 A N 0.628 123.564 122.820 0.192 0.000 2.515 83 A HA 0.479 4.790 4.320 -0.015 0.000 0.263 83 A C 0.465 178.127 177.584 0.130 0.000 1.096 83 A CA 0.593 52.726 52.037 0.159 0.000 0.769 83 A CB -0.101 18.954 19.000 0.092 0.000 1.040 83 A HN 0.217 nan 8.150 nan 0.000 0.505 84 A N 2.254 125.161 122.820 0.144 0.000 2.361 84 A HA 0.700 5.011 4.320 -0.015 0.000 0.297 84 A C -0.331 177.235 177.584 -0.030 0.000 1.036 84 A CA -0.325 51.700 52.037 -0.020 0.000 0.589 84 A CB 0.105 18.995 19.000 -0.182 0.000 1.418 84 A HN 0.913 nan 8.150 nan 0.000 0.539 85 T N 1.111 115.571 114.554 -0.158 0.000 2.771 85 T HA 0.636 4.977 4.350 -0.015 0.000 0.281 85 T C -1.383 173.136 174.700 -0.302 0.000 0.982 85 T CA 0.297 62.310 62.100 -0.144 0.000 0.978 85 T CB 0.208 68.985 68.868 -0.152 0.000 0.930 85 T HN 0.353 nan 8.240 nan 0.000 0.447 86 Y N 1.814 122.040 120.300 -0.123 0.000 2.387 86 Y HA 0.588 5.132 4.550 -0.010 0.000 0.336 86 Y C -0.452 175.343 175.900 -0.174 0.000 1.067 86 Y CA -1.041 57.044 58.100 -0.026 0.000 1.114 86 Y CB 1.176 39.690 38.460 0.089 0.000 1.208 86 Y HN 0.574 nan 8.280 nan 0.000 0.458 87 Y N 0.868 121.330 120.300 0.270 0.000 2.477 87 Y HA 0.519 5.063 4.550 -0.010 0.000 0.347 87 Y C -0.094 175.834 175.900 0.046 0.000 0.981 87 Y CA -1.457 56.754 58.100 0.186 0.000 1.033 87 Y CB 1.393 39.944 38.460 0.152 0.000 1.245 87 Y HN 0.751 nan 8.280 nan 0.000 0.455 88 c N 3.098 121.628 118.600 -0.117 0.000 2.382 88 c HA 0.827 5.388 4.570 -0.015 0.000 0.363 88 c C -0.572 173.263 174.090 -0.425 0.000 1.213 88 c CA -0.973 54.847 56.329 -0.849 0.000 2.363 88 c CB 1.133 42.856 42.510 -1.311 0.000 2.397 88 c HN 0.842 nan 8.230 nan 0.000 0.573 89 L N 2.901 123.776 121.223 -0.580 0.000 2.528 89 L HA 0.440 4.771 4.340 -0.015 0.000 0.267 89 L C -0.849 175.692 176.870 -0.549 0.000 0.961 89 L CA 0.003 54.450 54.840 -0.654 0.000 0.866 89 L CB 1.645 43.181 42.059 -0.872 0.000 1.248 89 L HN 1.163 nan 8.230 nan 0.000 0.404 90 Q N 4.470 123.978 119.800 -0.487 0.000 2.235 90 Q HA 0.431 4.763 4.340 -0.015 0.000 0.250 90 Q C -0.968 174.865 176.000 -0.279 0.000 0.909 90 Q CA -0.071 55.484 55.803 -0.414 0.000 0.910 90 Q CB 1.175 29.719 28.738 -0.324 0.000 1.223 90 Q HN 0.562 nan 8.270 nan 0.000 0.432 91 Y N -1.118 119.052 120.300 -0.216 0.000 2.696 91 Y HA 0.483 5.023 4.550 -0.017 0.000 0.255 91 Y C -0.898 174.977 175.900 -0.042 0.000 1.103 91 Y CA -1.394 56.670 58.100 -0.061 0.000 1.126 91 Y CB 0.127 38.578 38.460 -0.014 0.000 1.197 91 Y HN 0.617 nan 8.280 nan 0.000 0.574 92 D N 1.526 121.841 120.400 -0.142 0.000 2.329 92 D HA 0.132 4.763 4.640 -0.015 0.000 0.246 92 D C 0.536 176.846 176.300 0.017 0.000 1.111 92 D CA 0.166 54.110 54.000 -0.093 0.000 0.941 92 D CB 0.705 41.434 40.800 -0.119 0.000 1.169 92 D HN 0.333 nan 8.370 nan 0.000 0.441 93 N N 1.932 120.670 118.700 0.062 0.000 2.735 93 N HA -0.275 4.456 4.740 -0.015 0.000 0.248 93 N C -0.701 175.005 175.510 0.326 0.000 1.083 93 N CA 0.704 53.874 53.050 0.199 0.000 0.703 93 N CB -1.687 36.876 38.487 0.127 0.000 1.005 93 N HN 0.497 nan 8.380 nan 0.000 0.550 94 F N -2.566 117.422 119.950 0.064 0.000 3.048 94 F HA -0.312 4.205 4.527 -0.016 0.000 0.269 94 F C 1.022 176.847 175.800 0.040 0.000 0.960 94 F CA 1.505 59.534 58.000 0.049 0.000 0.909 94 F CB -2.281 36.727 39.000 0.013 0.000 0.837 94 F HN 0.457 nan 8.300 nan 0.000 0.768 95 T N -4.692 109.970 114.554 0.181 0.000 2.841 95 T HA 0.730 5.071 4.350 -0.015 0.000 0.296 95 T C -1.144 173.722 174.700 0.278 0.000 1.166 95 T CA -0.937 61.257 62.100 0.157 0.000 1.007 95 T CB 2.314 71.250 68.868 0.114 0.000 1.253 95 T HN 0.122 nan 8.240 nan 0.000 0.511 96 W N 0.577 121.828 121.300 -0.083 0.000 2.883 96 W HA 0.688 5.332 4.660 -0.028 0.000 0.335 96 W C -0.946 175.447 176.519 -0.210 0.000 1.083 96 W CA -0.509 56.722 57.345 -0.190 0.000 1.233 96 W CB 2.248 31.557 29.460 -0.252 0.000 1.412 96 W HN 0.882 nan 8.180 nan 0.000 0.490 97 T N 4.496 118.943 114.554 -0.179 0.000 3.031 97 T HA 0.418 4.759 4.350 -0.015 0.000 0.305 97 T C -0.871 173.649 174.700 -0.300 0.000 0.985 97 T CA -0.479 61.534 62.100 -0.146 0.000 1.008 97 T CB 0.397 69.221 68.868 -0.073 0.000 1.005 97 T HN -0.047 nan 8.240 nan 0.000 0.444 98 F N 1.593 121.468 119.950 -0.125 0.000 2.375 98 F HA 0.593 5.124 4.527 0.006 0.000 0.333 98 F C 1.477 177.245 175.800 -0.053 0.000 1.104 98 F CA -0.195 57.711 58.000 -0.158 0.000 1.149 98 F CB 0.868 39.740 39.000 -0.212 0.000 1.190 98 F HN 0.666 nan 8.300 nan 0.000 0.533 99 G N 0.519 109.436 108.800 0.196 0.000 2.616 99 G HA2 0.357 4.309 3.960 -0.015 0.000 0.268 99 G HA3 0.357 4.309 3.960 -0.015 0.000 0.268 99 G C 1.016 176.073 174.900 0.261 0.000 1.213 99 G CA -0.309 44.882 45.100 0.152 0.000 0.926 99 G HN 0.911 nan 8.290 nan 0.000 0.523 100 G N -1.344 107.563 108.800 0.177 0.000 2.559 100 G HA2 0.441 4.392 3.960 -0.015 0.000 0.216 100 G HA3 0.441 4.392 3.960 -0.015 0.000 0.216 100 G C 1.025 176.015 174.900 0.150 0.000 1.126 100 G CA 1.027 46.230 45.100 0.172 0.000 0.778 100 G HN 2.005 nan 8.290 nan 0.000 0.543 101 G N -2.087 106.739 108.800 0.043 0.000 2.692 101 G HA2 0.172 4.124 3.960 -0.015 0.000 0.686 101 G HA3 0.172 4.124 3.960 -0.015 0.000 0.686 101 G C -0.594 174.213 174.900 -0.155 0.000 1.243 101 G CA -0.362 44.513 45.100 -0.375 0.000 0.782 101 G HN 0.675 nan 8.290 nan 0.000 0.625 102 T N 1.414 115.883 114.554 -0.141 0.000 2.890 102 T HA 0.501 4.842 4.350 -0.015 0.000 0.295 102 T C 0.124 174.851 174.700 0.045 0.000 0.993 102 T CA -0.610 61.501 62.100 0.019 0.000 0.979 102 T CB 1.603 70.543 68.868 0.121 0.000 0.967 102 T HN 0.725 nan 8.240 nan 0.000 0.441 103 K N 3.588 124.008 120.400 0.032 0.000 2.285 103 K HA 0.442 4.753 4.320 -0.015 0.000 0.286 103 K C -0.680 175.979 176.600 0.097 0.000 1.072 103 K CA -0.753 55.566 56.287 0.052 0.000 0.913 103 K CB 0.339 32.851 32.500 0.020 0.000 1.067 103 K HN 0.340 nan 8.250 nan 0.000 0.479 104 L N 4.527 125.850 121.223 0.166 0.000 2.272 104 L HA 0.343 4.674 4.340 -0.015 0.000 0.289 104 L C -1.046 175.896 176.870 0.120 0.000 1.032 104 L CA 0.215 55.150 54.840 0.159 0.000 0.810 104 L CB 1.159 43.368 42.059 0.250 0.000 1.205 104 L HN 0.658 nan 8.230 nan 0.000 0.422 105 E N 5.435 125.680 120.200 0.075 0.000 2.195 105 E HA 0.476 4.817 4.350 -0.015 0.000 0.271 105 E C -0.891 175.736 176.600 0.045 0.000 0.923 105 E CA -0.930 55.503 56.400 0.056 0.000 0.790 105 E CB 2.181 31.904 29.700 0.037 0.000 1.155 105 E HN 0.439 nan 8.360 nan 0.000 0.402 106 I N 1.983 122.578 120.570 0.042 0.000 2.566 106 I HA 0.311 4.472 4.170 -0.015 0.000 0.303 106 I C 0.193 176.322 176.117 0.019 0.000 0.983 106 I CA -0.569 60.749 61.300 0.030 0.000 1.235 106 I CB 0.935 38.956 38.000 0.035 0.000 1.386 106 I HN 0.368 nan 8.210 nan 0.000 0.494 107 K N 5.335 125.742 120.400 0.011 0.000 2.259 107 K HA 0.732 5.043 4.320 -0.015 0.000 0.252 107 K C -0.618 175.985 176.600 0.004 0.000 0.936 107 K CA -0.804 55.486 56.287 0.007 0.000 0.810 107 K CB 2.950 35.452 32.500 0.003 0.000 1.143 107 K HN 0.544 nan 8.250 nan 0.000 0.427 108 R N 0.000 120.502 120.500 0.004 0.000 2.786 108 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 108 R CA 0.000 56.101 56.100 0.002 0.000 0.921 108 R CB 0.000 30.302 30.300 0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535