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 3cvd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLFQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.447 176.600 -0.255 0.000 1.382 1 E CA 0.000 56.281 56.400 -0.198 0.000 0.976 1 E CB 0.000 29.533 29.700 -0.278 0.000 0.812 2 T N 3.318 117.657 114.554 -0.358 0.000 2.779 2 T HA 0.538 4.888 4.350 0.001 0.000 0.280 2 T C -1.014 173.405 174.700 -0.468 0.000 0.987 2 T CA -0.310 61.623 62.100 -0.279 0.000 0.966 2 T CB 0.130 68.896 68.868 -0.170 0.000 0.933 2 T HN 0.215 nan 8.240 nan 0.000 0.442 3 F N 1.830 121.689 119.950 -0.151 0.000 2.411 3 F HA 0.389 4.917 4.527 0.001 0.000 0.352 3 F C 1.074 176.747 175.800 -0.212 0.000 1.123 3 F CA -0.815 57.084 58.000 -0.168 0.000 1.044 3 F CB 1.404 40.289 39.000 -0.192 0.000 1.135 3 F HN 0.348 nan 8.300 nan 0.000 0.461 4 T N 3.612 118.149 114.554 -0.029 0.000 2.806 4 T HA 0.515 4.865 4.350 0.001 0.000 0.290 4 T C -0.384 174.271 174.700 -0.075 0.000 0.966 4 T CA -0.468 61.586 62.100 -0.077 0.000 1.060 4 T CB 1.168 70.010 68.868 -0.043 0.000 0.927 4 T HN 0.243 nan 8.240 nan 0.000 0.485 5 V N 4.853 124.677 119.914 -0.150 0.000 2.409 5 V HA 0.326 4.447 4.120 0.001 0.000 0.291 5 V C 0.157 176.326 176.094 0.125 0.000 1.020 5 V CA -1.064 61.206 62.300 -0.050 0.000 0.848 5 V CB 1.512 33.201 31.823 -0.223 0.000 0.990 5 V HN 0.766 nan 8.190 nan 0.000 0.430 6 K N 5.332 125.822 120.400 0.151 0.000 2.350 6 K HA 0.456 4.777 4.320 0.001 0.000 0.279 6 K C -0.380 176.342 176.600 0.202 0.000 1.027 6 K CA -0.023 56.352 56.287 0.147 0.000 0.969 6 K CB 0.713 33.258 32.500 0.076 0.000 0.954 6 K HN 0.584 nan 8.250 nan 0.000 0.474 7 M N 2.639 122.313 119.600 0.123 0.000 2.111 7 M HA 0.224 4.705 4.480 0.001 0.000 0.351 7 M C 0.177 176.239 176.300 -0.397 0.000 1.214 7 M CA -0.153 55.038 55.300 -0.183 0.000 1.120 7 M CB 0.847 33.377 32.600 -0.116 0.000 1.443 7 M HN 0.920 nan 8.290 nan 0.000 0.429 8 G N 2.193 110.742 108.800 -0.419 0.000 3.039 8 G HA2 0.104 4.065 3.960 0.001 0.000 0.686 8 G HA3 0.104 4.065 3.960 0.001 0.000 0.686 8 G C -0.627 174.217 174.900 -0.095 0.000 1.066 8 G CA -0.557 44.423 45.100 -0.200 0.000 0.774 8 G HN 1.007 nan 8.290 nan 0.000 0.591 9 A N 1.587 124.349 122.820 -0.096 0.000 2.313 9 A HA 0.632 4.953 4.320 0.001 0.000 0.261 9 A C 1.382 178.934 177.584 -0.053 0.000 1.090 9 A CA 0.736 52.737 52.037 -0.061 0.000 0.807 9 A CB 0.294 19.251 19.000 -0.071 0.000 1.055 9 A HN 0.765 nan 8.150 nan 0.000 0.492 10 D N 0.565 120.946 120.400 -0.032 0.000 2.182 10 D HA -0.145 4.496 4.640 0.001 0.000 0.201 10 D C 2.208 178.483 176.300 -0.041 0.000 0.986 10 D CA 2.020 56.005 54.000 -0.025 0.000 0.847 10 D CB -0.228 40.563 40.800 -0.015 0.000 0.942 10 D HN 0.633 nan 8.370 nan 0.000 0.467 11 S N -1.054 114.610 115.700 -0.059 0.000 2.515 11 S HA 0.113 4.583 4.470 0.001 0.000 0.231 11 S C 1.837 176.365 174.600 -0.119 0.000 0.987 11 S CA 1.027 59.181 58.200 -0.078 0.000 0.936 11 S CB 0.144 63.295 63.200 -0.082 0.000 0.766 11 S HN 0.353 nan 8.310 nan 0.000 0.528 12 G N 0.660 109.376 108.800 -0.141 0.000 2.213 12 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 12 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 12 G C 0.035 174.678 174.900 -0.430 0.000 0.991 12 G CA -0.003 44.964 45.100 -0.222 0.000 0.629 12 G HN 0.524 nan 8.290 nan 0.000 0.517 13 L N 0.646 121.658 121.223 -0.352 0.000 2.543 13 L HA 0.233 4.574 4.340 0.001 0.000 0.285 13 L C 0.772 177.412 176.870 -0.384 0.000 1.236 13 L CA 0.074 54.666 54.840 -0.414 0.000 0.871 13 L CB 0.161 42.096 42.059 -0.207 0.000 1.121 13 L HN 0.138 nan 8.230 nan 0.000 0.501 14 F N 2.569 122.410 119.950 -0.182 0.000 2.652 14 F HA 0.234 4.762 4.527 0.000 0.000 0.352 14 F C 0.562 176.228 175.800 -0.222 0.000 1.259 14 F CA -0.278 57.553 58.000 -0.281 0.000 1.249 14 F CB -0.132 38.629 39.000 -0.400 0.000 1.628 14 F HN 0.507 nan 8.300 nan 0.000 0.654 15 Q N 1.090 120.822 119.800 -0.115 0.000 2.359 15 Q HA 0.426 4.767 4.340 0.001 0.000 0.274 15 Q C -1.134 174.756 176.000 -0.183 0.000 1.074 15 Q CA -1.076 54.669 55.803 -0.096 0.000 0.810 15 Q CB 2.589 31.312 28.738 -0.025 0.000 1.342 15 Q HN 0.229 nan 8.270 nan 0.000 0.427 16 F N 0.700 120.685 119.950 0.058 0.000 2.427 16 F HA 0.282 4.810 4.527 0.002 0.000 0.352 16 F C 0.538 176.389 175.800 0.084 0.000 1.100 16 F CA -0.210 57.861 58.000 0.119 0.000 1.191 16 F CB 1.396 40.540 39.000 0.240 0.000 1.128 16 F HN 0.288 nan 8.300 nan 0.000 0.533 17 E N 5.321 125.674 120.200 0.256 0.000 2.255 17 E HA 0.368 4.718 4.350 0.001 0.000 0.256 17 E C -2.950 173.719 176.600 0.115 0.000 0.887 17 E CA -2.402 54.081 56.400 0.139 0.000 0.782 17 E CB 1.858 31.601 29.700 0.073 0.000 1.214 17 E HN 0.392 nan 8.360 nan 0.000 0.417 18 P HA 0.296 nan 4.420 nan 0.000 0.275 18 P C 0.485 177.857 177.300 0.120 0.000 1.228 18 P CA 0.110 63.257 63.100 0.078 0.000 0.786 18 P CB 1.662 33.384 31.700 0.036 0.000 0.927 19 A N 3.518 126.403 122.820 0.109 0.000 1.930 19 A HA -0.067 4.254 4.320 0.001 0.000 0.217 19 A C 0.861 178.478 177.584 0.055 0.000 1.175 19 A CA 1.192 53.296 52.037 0.111 0.000 0.627 19 A CB -0.589 18.457 19.000 0.076 0.000 0.815 19 A HN 0.577 nan 8.150 nan 0.000 0.443 20 N N -0.449 118.268 118.700 0.027 0.000 2.392 20 N HA 0.529 5.270 4.740 0.001 0.000 0.283 20 N C -1.461 174.021 175.510 -0.046 0.000 1.003 20 N CA -0.100 52.948 53.050 -0.003 0.000 0.892 20 N CB 2.093 40.572 38.487 -0.013 0.000 1.193 20 N HN -0.028 nan 8.380 nan 0.000 0.487 21 V N 1.178 121.034 119.914 -0.096 0.000 2.686 21 V HA 0.458 4.578 4.120 0.001 0.000 0.306 21 V C -0.119 175.777 176.094 -0.331 0.000 1.065 21 V CA -0.635 61.520 62.300 -0.243 0.000 0.894 21 V CB 2.222 33.861 31.823 -0.307 0.000 1.004 21 V HN 0.565 nan 8.190 nan 0.000 0.424 22 T N 4.289 118.584 114.554 -0.432 0.000 2.794 22 T HA 0.707 5.057 4.350 0.001 0.000 0.280 22 T C -0.320 173.942 174.700 -0.731 0.000 0.987 22 T CA -0.399 61.437 62.100 -0.440 0.000 0.993 22 T CB 1.524 70.220 68.868 -0.287 0.000 0.939 22 T HN 0.840 nan 8.240 nan 0.000 0.449 23 V N 1.249 120.770 119.914 -0.654 0.000 3.141 23 V HA 0.713 4.833 4.120 0.001 0.000 0.312 23 V C -1.165 174.671 176.094 -0.430 0.000 1.157 23 V CA -1.085 60.810 62.300 -0.675 0.000 1.041 23 V CB 1.765 33.244 31.823 -0.573 0.000 1.071 23 V HN 0.969 nan 8.190 nan 0.000 0.441 24 H N 0.778 119.810 119.070 -0.062 0.000 2.567 24 H HA 0.611 5.168 4.556 0.001 0.000 0.345 24 H C -2.631 172.696 175.328 -0.003 0.000 1.169 24 H CA -2.263 53.773 56.048 -0.020 0.000 1.227 24 H CB 1.843 31.618 29.762 0.023 0.000 1.607 24 H HN 0.517 nan 8.280 nan 0.000 0.534 25 P HA -0.057 nan 4.420 nan 0.000 0.264 25 P C 0.837 178.197 177.300 0.100 0.000 1.183 25 P CA 1.524 64.692 63.100 0.113 0.000 0.763 25 P CB 0.470 32.231 31.700 0.102 0.000 0.807 26 G N 1.720 110.564 108.800 0.073 0.000 2.217 26 G HA2 -0.189 3.772 3.960 0.001 0.000 0.246 26 G HA3 -0.189 3.772 3.960 0.001 0.000 0.246 26 G C 0.084 175.008 174.900 0.039 0.000 0.990 26 G CA -0.208 44.917 45.100 0.043 0.000 0.627 26 G HN 0.500 nan 8.290 nan 0.000 0.522 27 D N 0.849 121.299 120.400 0.082 0.000 2.358 27 D HA 0.581 5.221 4.640 0.001 0.000 0.244 27 D C 0.413 176.769 176.300 0.094 0.000 1.163 27 D CA 0.642 54.706 54.000 0.107 0.000 0.945 27 D CB 0.976 41.903 40.800 0.212 0.000 1.152 27 D HN 0.099 nan 8.370 nan 0.000 0.451 28 T N 0.216 114.815 114.554 0.076 0.000 2.829 28 T HA 0.441 4.792 4.350 0.001 0.000 0.280 28 T C -0.347 174.377 174.700 0.039 0.000 0.999 28 T CA -0.645 61.462 62.100 0.011 0.000 0.983 28 T CB 1.513 70.340 68.868 -0.069 0.000 0.968 28 T HN -0.038 nan 8.240 nan 0.000 0.446 29 V N 3.616 123.507 119.914 -0.038 0.000 2.398 29 V HA 0.499 4.620 4.120 0.001 0.000 0.286 29 V C 0.111 175.961 176.094 -0.407 0.000 1.026 29 V CA -0.727 61.409 62.300 -0.273 0.000 0.868 29 V CB 1.472 33.014 31.823 -0.468 0.000 0.982 29 V HN 0.724 nan 8.190 nan 0.000 0.443 30 K N 5.452 125.626 120.400 -0.377 0.000 2.425 30 K HA 0.302 4.623 4.320 0.001 0.000 0.259 30 K C -1.112 175.362 176.600 -0.210 0.000 0.978 30 K CA -0.549 55.618 56.287 -0.199 0.000 0.883 30 K CB 0.903 33.343 32.500 -0.100 0.000 1.110 30 K HN 0.640 nan 8.250 nan 0.000 0.436 31 W N 4.256 125.577 121.300 0.035 0.000 2.316 31 W HA 0.277 4.938 4.660 0.001 0.000 0.311 31 W C -0.198 176.375 176.519 0.090 0.000 1.217 31 W CA -0.772 56.628 57.345 0.091 0.000 1.199 31 W CB 1.594 31.129 29.460 0.126 0.000 1.202 31 W HN 0.194 nan 8.180 nan 0.000 0.528 32 V N 5.854 125.929 119.914 0.268 0.000 2.495 32 V HA 0.215 4.335 4.120 0.001 0.000 0.298 32 V C -0.203 175.998 176.094 0.179 0.000 1.031 32 V CA -0.762 61.646 62.300 0.181 0.000 0.871 32 V CB 1.543 33.430 31.823 0.107 0.000 0.988 32 V HN 0.421 nan 8.190 nan 0.000 0.432 33 N N 5.215 124.011 118.700 0.159 0.000 2.405 33 N HA 0.164 4.905 4.740 0.001 0.000 0.260 33 N C 0.308 175.898 175.510 0.133 0.000 1.152 33 N CA 0.472 53.618 53.050 0.160 0.000 0.948 33 N CB 0.912 39.490 38.487 0.152 0.000 1.111 33 N HN 0.849 nan 8.380 nan 0.000 0.485 34 N N 2.902 121.675 118.700 0.122 0.000 2.652 34 N HA 0.180 4.921 4.740 0.001 0.000 0.226 34 N C -0.918 174.652 175.510 0.100 0.000 1.023 34 N CA 1.086 54.188 53.050 0.088 0.000 1.126 34 N CB 0.379 38.898 38.487 0.052 0.000 1.476 34 N HN 0.293 nan 8.380 nan 0.000 0.537 35 K N 0.793 121.265 120.400 0.120 0.000 2.426 35 K HA 0.351 4.672 4.320 0.001 0.000 0.251 35 K C -0.467 176.269 176.600 0.226 0.000 0.941 35 K CA -0.736 55.621 56.287 0.117 0.000 0.808 35 K CB 1.876 34.396 32.500 0.034 0.000 1.265 35 K HN 0.317 nan 8.250 nan 0.000 0.432 36 L N 1.080 122.397 121.223 0.156 0.000 3.795 36 L HA -0.206 4.134 4.340 0.001 0.000 0.489 36 L C -1.900 175.031 176.870 0.102 0.000 1.259 36 L CA -0.272 54.672 54.840 0.172 0.000 0.765 36 L CB -1.385 40.800 42.059 0.209 0.000 1.519 36 L HN 0.335 nan 8.230 nan 0.000 0.842 37 P HA 0.253 nan 4.420 nan 0.000 0.272 37 P C -2.243 174.903 177.300 -0.257 0.000 1.240 37 P CA -0.979 61.965 63.100 -0.260 0.000 0.791 37 P CB 0.056 31.724 31.700 -0.053 0.000 0.978 38 P HA 0.301 nan 4.420 nan 0.000 0.279 38 P C -0.694 176.124 177.300 -0.804 0.000 1.252 38 P CA 0.084 62.683 63.100 -0.835 0.000 0.811 38 P CB 0.954 31.820 31.700 -1.389 0.000 1.035 39 H N 0.668 119.591 119.070 -0.245 0.000 2.865 39 H HA 0.427 4.984 4.556 0.001 0.000 0.372 39 H C 0.071 175.299 175.328 -0.166 0.000 1.173 39 H CA -0.341 55.619 56.048 -0.147 0.000 1.147 39 H CB 2.315 32.050 29.762 -0.044 0.000 1.805 39 H HN 0.548 nan 8.280 nan 0.000 0.553 40 N N 0.394 119.104 118.700 0.017 0.000 2.902 40 N HA 0.411 5.152 4.740 0.001 0.000 0.268 40 N C -1.317 174.164 175.510 -0.048 0.000 1.450 40 N CA -0.746 52.272 53.050 -0.052 0.000 0.819 40 N CB 1.417 39.859 38.487 -0.074 0.000 1.540 40 N HN 0.523 nan 8.380 nan 0.000 0.545 41 I N 0.334 120.778 120.570 -0.210 0.000 2.503 41 I HA 0.337 4.507 4.170 0.001 0.000 0.282 41 I C -1.100 174.754 176.117 -0.439 0.000 1.059 41 I CA -0.416 60.640 61.300 -0.406 0.000 1.081 41 I CB 1.364 38.919 38.000 -0.742 0.000 1.210 41 I HN 0.274 nan 8.210 nan 0.000 0.450 42 L N 5.891 126.764 121.223 -0.584 0.000 2.341 42 L HA 0.588 4.929 4.340 0.001 0.000 0.278 42 L C -1.151 175.407 176.870 -0.519 0.000 1.005 42 L CA -0.569 53.943 54.840 -0.547 0.000 0.818 42 L CB 1.760 43.290 42.059 -0.882 0.000 1.259 42 L HN 0.352 nan 8.230 nan 0.000 0.418 43 F N 0.824 120.764 119.950 -0.017 0.000 2.402 43 F HA 0.277 4.805 4.527 0.002 0.000 0.355 43 F C 0.401 176.291 175.800 0.149 0.000 1.123 43 F CA -0.812 57.271 58.000 0.139 0.000 1.021 43 F CB 1.342 40.450 39.000 0.180 0.000 1.160 43 F HN 0.416 nan 8.300 nan 0.000 0.451 44 D N 2.194 122.805 120.400 0.353 0.000 2.357 44 D HA -0.010 4.631 4.640 0.001 0.000 0.242 44 D C 1.211 177.631 176.300 0.200 0.000 1.153 44 D CA -0.031 54.122 54.000 0.256 0.000 0.918 44 D CB 0.899 41.831 40.800 0.220 0.000 1.181 44 D HN 0.636 nan 8.370 nan 0.000 0.435 45 D N 2.072 122.553 120.400 0.135 0.000 2.182 45 D HA -0.214 4.427 4.640 0.001 0.000 0.201 45 D C 0.781 177.124 176.300 0.072 0.000 0.986 45 D CA 1.058 55.112 54.000 0.092 0.000 0.847 45 D CB -0.070 40.767 40.800 0.062 0.000 0.942 45 D HN 0.402 nan 8.370 nan 0.000 0.467 46 K N -0.346 120.098 120.400 0.074 0.000 2.417 46 K HA 0.082 4.402 4.320 0.001 0.000 0.196 46 K C 1.048 177.682 176.600 0.058 0.000 1.023 46 K CA 0.068 56.385 56.287 0.050 0.000 1.122 46 K CB 0.483 33.006 32.500 0.037 0.000 0.850 46 K HN 0.051 nan 8.250 nan 0.000 0.521 47 Q N 0.434 120.295 119.800 0.101 0.000 2.155 47 Q HA 0.095 4.436 4.340 0.001 0.000 0.220 47 Q C 0.117 176.192 176.000 0.124 0.000 0.819 47 Q CA 0.091 55.971 55.803 0.130 0.000 1.032 47 Q CB 1.048 29.907 28.738 0.201 0.000 1.151 47 Q HN 0.144 nan 8.270 nan 0.000 0.487 48 V N -2.855 117.071 119.914 0.020 0.000 3.074 48 V HA 0.742 4.862 4.120 0.001 0.000 0.314 48 V C -2.872 173.074 176.094 -0.246 0.000 1.117 48 V CA -3.018 59.162 62.300 -0.201 0.000 1.014 48 V CB 1.835 33.581 31.823 -0.128 0.000 1.057 48 V HN -0.181 nan 8.190 nan 0.000 0.438 49 P HA 0.329 nan 4.420 nan 0.000 0.268 49 P C 0.970 178.204 177.300 -0.110 0.000 1.205 49 P CA 1.745 64.716 63.100 -0.215 0.000 0.771 49 P CB 0.821 32.396 31.700 -0.209 0.000 0.858 50 G N 2.995 111.758 108.800 -0.062 0.000 2.196 50 G HA2 -0.187 3.774 3.960 0.001 0.000 0.268 50 G HA3 -0.187 3.774 3.960 0.001 0.000 0.268 50 G C 0.662 175.545 174.900 -0.027 0.000 0.975 50 G CA 0.586 45.665 45.100 -0.035 0.000 0.648 50 G HN 0.995 nan 8.290 nan 0.000 0.538 51 A N -1.509 121.293 122.820 -0.031 0.000 2.745 51 A HA 0.011 4.332 4.320 0.001 0.000 0.296 51 A C 1.096 178.678 177.584 -0.004 0.000 1.500 51 A CA 1.961 53.992 52.037 -0.009 0.000 0.766 51 A CB -1.772 17.228 19.000 -0.000 0.000 1.030 51 A HN 2.300 nan 8.150 nan 0.000 0.489 52 S N -0.755 114.937 115.700 -0.013 0.000 2.400 52 S HA 0.383 4.854 4.470 0.001 0.000 0.295 52 S C 1.150 175.753 174.600 0.005 0.000 1.113 52 S CA 0.320 58.514 58.200 -0.010 0.000 1.064 52 S CB 0.733 63.918 63.200 -0.026 0.000 0.990 52 S HN 0.623 nan 8.310 nan 0.000 0.502 53 K N 3.793 124.200 120.400 0.012 0.000 2.097 53 K HA -0.129 4.192 4.320 0.001 0.000 0.206 53 K C 1.890 178.498 176.600 0.013 0.000 1.049 53 K CA 1.655 57.956 56.287 0.024 0.000 0.933 53 K CB -0.151 32.362 32.500 0.022 0.000 0.717 53 K HN 0.830 nan 8.250 nan 0.000 0.442 54 E N 0.364 120.561 120.200 -0.005 0.000 2.058 54 E HA -0.232 4.119 4.350 0.001 0.000 0.194 54 E C 2.011 178.593 176.600 -0.031 0.000 0.997 54 E CA 1.231 57.620 56.400 -0.019 0.000 0.801 54 E CB -0.080 29.602 29.700 -0.030 0.000 0.746 54 E HN 0.268 nan 8.360 nan 0.000 0.450 55 L N 0.877 122.075 121.223 -0.041 0.000 2.027 55 L HA -0.060 4.280 4.340 0.001 0.000 0.206 55 L C 2.303 179.159 176.870 -0.023 0.000 1.074 55 L CA 2.297 57.099 54.840 -0.064 0.000 0.745 55 L CB -0.899 41.125 42.059 -0.058 0.000 0.898 55 L HN 0.168 nan 8.230 nan 0.000 0.433 56 A N -0.761 122.073 122.820 0.023 0.000 1.908 56 A HA -0.234 4.087 4.320 0.001 0.000 0.218 56 A C 1.992 179.636 177.584 0.099 0.000 1.181 56 A CA 1.992 54.080 52.037 0.085 0.000 0.627 56 A CB -0.884 18.206 19.000 0.150 0.000 0.818 56 A HN 0.559 nan 8.150 nan 0.000 0.445 57 D N -0.487 119.948 120.400 0.059 0.000 2.117 57 D HA -0.068 4.572 4.640 0.001 0.000 0.198 57 D C 2.190 178.508 176.300 0.031 0.000 0.982 57 D CA 1.442 55.470 54.000 0.046 0.000 0.828 57 D CB -0.251 40.563 40.800 0.022 0.000 0.967 57 D HN 0.310 nan 8.370 nan 0.000 0.464 58 K N 0.216 120.622 120.400 0.010 0.000 2.097 58 K HA 0.002 4.323 4.320 0.001 0.000 0.206 58 K C 2.366 178.999 176.600 0.053 0.000 1.049 58 K CA 0.375 56.667 56.287 0.009 0.000 0.933 58 K CB -0.608 31.872 32.500 -0.032 0.000 0.717 58 K HN 0.324 nan 8.250 nan 0.000 0.442 59 L N 0.533 121.778 121.223 0.037 0.000 2.240 59 L HA 0.067 4.408 4.340 0.001 0.000 0.211 59 L C 0.897 177.926 176.870 0.265 0.000 1.106 59 L CA 0.334 55.211 54.840 0.062 0.000 0.793 59 L CB -0.291 41.564 42.059 -0.340 0.000 0.927 59 L HN 0.089 nan 8.230 nan 0.000 0.446 60 S N -0.062 115.784 115.700 0.244 0.000 2.516 60 S HA 0.008 4.479 4.470 0.001 0.000 0.282 60 S C 0.240 174.817 174.600 -0.038 0.000 1.286 60 S CA -0.156 58.157 58.200 0.187 0.000 1.066 60 S CB 0.025 63.296 63.200 0.118 0.000 0.884 60 S HN 0.178 nan 8.310 nan 0.000 0.491 61 H N 3.235 122.126 119.070 -0.298 0.000 2.702 61 H HA 0.232 4.789 4.556 0.001 0.000 0.252 61 H C 1.090 176.238 175.328 -0.300 0.000 1.493 61 H CA -0.435 55.331 56.048 -0.470 0.000 1.273 61 H CB -0.024 29.165 29.762 -0.956 0.000 1.537 61 H HN 0.680 nan 8.280 nan 0.000 0.547 62 S N 2.266 117.857 115.700 -0.182 0.000 2.428 62 S HA -0.042 4.428 4.470 0.001 0.000 0.230 62 S C 0.810 175.368 174.600 -0.069 0.000 1.014 62 S CA 0.085 58.218 58.200 -0.111 0.000 0.957 62 S CB 0.140 63.280 63.200 -0.100 0.000 0.784 62 S HN 0.593 nan 8.310 nan 0.000 0.499 63 Q N 0.919 120.645 119.800 -0.123 0.000 2.392 63 Q HA 0.355 4.696 4.340 0.001 0.000 0.262 63 Q C -0.627 175.441 176.000 0.114 0.000 1.003 63 Q CA -0.072 55.715 55.803 -0.028 0.000 0.888 63 Q CB 0.563 29.243 28.738 -0.098 0.000 1.260 63 Q HN 0.440 nan 8.270 nan 0.000 0.435 64 L N 2.701 123.959 121.223 0.059 0.000 2.367 64 L HA 0.233 4.574 4.340 0.001 0.000 0.275 64 L C -0.004 176.843 176.870 -0.037 0.000 1.129 64 L CA 0.150 54.948 54.840 -0.070 0.000 0.839 64 L CB 0.331 42.289 42.059 -0.169 0.000 1.133 64 L HN 0.491 nan 8.230 nan 0.000 0.453 65 M N 3.376 122.872 119.600 -0.174 0.000 2.101 65 M HA 0.251 4.732 4.480 0.001 0.000 0.340 65 M C -0.232 175.969 176.300 -0.165 0.000 1.057 65 M CA 0.014 55.267 55.300 -0.078 0.000 0.984 65 M CB 1.205 33.739 32.600 -0.109 0.000 1.560 65 M HN 0.491 nan 8.290 nan 0.000 0.435 66 F N -0.528 119.434 119.950 0.020 0.000 2.717 66 F HA 0.200 4.727 4.527 0.001 0.000 0.297 66 F C 0.778 176.598 175.800 0.034 0.000 1.113 66 F CA -0.048 57.960 58.000 0.014 0.000 1.319 66 F CB 0.875 39.878 39.000 0.006 0.000 1.097 66 F HN 0.354 nan 8.300 nan 0.000 0.595 67 S N 2.304 118.129 115.700 0.209 0.000 2.422 67 S HA 0.324 4.794 4.470 0.001 0.000 0.298 67 S C -2.495 172.177 174.600 0.120 0.000 1.118 67 S CA -1.345 56.944 58.200 0.149 0.000 1.083 67 S CB 0.798 64.073 63.200 0.124 0.000 0.971 67 S HN -0.201 nan 8.310 nan 0.000 0.478 68 P HA 0.172 nan 4.420 nan 0.000 0.264 68 P C 1.095 178.447 177.300 0.086 0.000 1.183 68 P CA 0.950 64.110 63.100 0.100 0.000 0.763 68 P CB 0.300 32.052 31.700 0.086 0.000 0.807 69 G N 1.518 110.370 108.800 0.087 0.000 2.217 69 G HA2 -0.231 3.730 3.960 0.001 0.000 0.246 69 G HA3 -0.231 3.730 3.960 0.001 0.000 0.246 69 G C 0.183 175.132 174.900 0.082 0.000 0.990 69 G CA 0.297 45.443 45.100 0.076 0.000 0.627 69 G HN 0.711 nan 8.290 nan 0.000 0.522 70 E N 0.762 121.017 120.200 0.092 0.000 2.392 70 E HA 0.576 4.927 4.350 0.001 0.000 0.259 70 E C 0.324 176.992 176.600 0.115 0.000 1.108 70 E CA 0.144 56.602 56.400 0.097 0.000 0.916 70 E CB 1.035 30.794 29.700 0.097 0.000 0.989 70 E HN 0.835 nan 8.360 nan 0.000 0.432 71 S N 1.379 117.155 115.700 0.128 0.000 2.627 71 S HA 0.515 4.985 4.470 0.001 0.000 0.283 71 S C -1.491 173.252 174.600 0.238 0.000 1.127 71 S CA -0.976 57.327 58.200 0.171 0.000 0.863 71 S CB 1.219 64.497 63.200 0.130 0.000 1.121 71 S HN 0.658 nan 8.310 nan 0.000 0.479 72 Y N 0.317 120.703 120.300 0.145 0.000 2.421 72 Y HA 0.594 5.144 4.550 0.001 0.000 0.339 72 Y C -1.201 174.873 175.900 0.290 0.000 0.996 72 Y CA -0.625 57.572 58.100 0.163 0.000 1.046 72 Y CB 1.694 40.189 38.460 0.058 0.000 1.226 72 Y HN 0.903 nan 8.280 nan 0.000 0.445 73 E N 6.372 126.332 120.200 -0.400 0.000 2.238 73 E HA 0.585 4.935 4.350 0.001 0.000 0.267 73 E C -1.368 174.927 176.600 -0.508 0.000 0.887 73 E CA -0.970 55.251 56.400 -0.298 0.000 0.769 73 E CB 2.911 32.507 29.700 -0.172 0.000 1.187 73 E HN 0.597 nan 8.360 nan 0.000 0.416 74 I N 1.533 121.901 120.570 -0.337 0.000 2.466 74 I HA 0.213 4.384 4.170 0.001 0.000 0.289 74 I C -0.481 175.283 176.117 -0.589 0.000 1.026 74 I CA -0.503 60.497 61.300 -0.501 0.000 1.078 74 I CB 2.197 39.839 38.000 -0.596 0.000 1.249 74 I HN 0.320 nan 8.210 nan 0.000 0.429 75 T N 6.262 120.454 114.554 -0.603 0.000 2.743 75 T HA 0.367 4.717 4.350 0.001 0.000 0.292 75 T C -0.052 174.070 174.700 -0.963 0.000 0.972 75 T CA -0.177 61.621 62.100 -0.503 0.000 0.967 75 T CB 0.090 68.799 68.868 -0.265 0.000 0.926 75 T HN 0.164 nan 8.240 nan 0.000 0.459 76 F N 3.583 123.100 119.950 -0.723 0.000 2.659 76 F HA 0.181 4.709 4.527 0.001 0.000 0.360 76 F C 1.715 177.259 175.800 -0.427 0.000 1.218 76 F CA -0.690 56.748 58.000 -0.936 0.000 1.317 76 F CB -0.657 38.010 39.000 -0.554 0.000 1.697 76 F HN 0.525 nan 8.300 nan 0.000 0.637 77 S N -0.163 115.381 115.700 -0.259 0.000 2.612 77 S HA -0.019 4.452 4.470 0.001 0.000 0.253 77 S C 1.642 176.389 174.600 0.246 0.000 1.346 77 S CA -0.121 58.127 58.200 0.081 0.000 0.976 77 S CB 0.752 64.037 63.200 0.142 0.000 0.949 77 S HN 0.511 nan 8.310 nan 0.000 0.584 78 S N -0.373 115.434 115.700 0.179 0.000 2.474 78 S HA -0.085 4.385 4.470 0.001 0.000 0.235 78 S C 0.882 175.591 174.600 0.182 0.000 0.997 78 S CA 0.912 59.210 58.200 0.163 0.000 0.949 78 S CB -0.638 62.622 63.200 0.100 0.000 0.766 78 S HN 0.724 nan 8.310 nan 0.000 0.517 79 D N 0.716 121.242 120.400 0.210 0.000 2.312 79 D HA 0.144 4.785 4.640 0.001 0.000 0.211 79 D C -0.420 175.928 176.300 0.080 0.000 0.964 79 D CA 0.359 54.422 54.000 0.105 0.000 0.877 79 D CB -0.226 40.581 40.800 0.012 0.000 0.924 79 D HN 0.410 nan 8.370 nan 0.000 0.515 80 F N 2.222 122.227 119.950 0.091 0.000 2.420 80 F HA 0.252 4.779 4.527 0.001 0.000 0.352 80 F C -1.517 174.415 175.800 0.221 0.000 1.108 80 F CA -2.544 55.563 58.000 0.178 0.000 1.162 80 F CB 0.422 39.553 39.000 0.218 0.000 1.118 80 F HN -0.212 nan 8.300 nan 0.000 0.510 81 P HA 0.175 nan 4.420 nan 0.000 0.271 81 P C -0.593 176.890 177.300 0.306 0.000 1.218 81 P CA -0.377 62.868 63.100 0.243 0.000 0.780 81 P CB 0.684 32.458 31.700 0.123 0.000 0.901 82 A N 1.759 124.696 122.820 0.196 0.000 2.466 82 A HA 0.550 4.870 4.320 0.001 0.000 0.238 82 A C 0.906 178.565 177.584 0.125 0.000 1.074 82 A CA 0.982 53.118 52.037 0.166 0.000 0.774 82 A CB -0.908 18.153 19.000 0.102 0.000 1.015 82 A HN 0.937 nan 8.150 nan 0.000 0.498 83 G N -0.607 108.264 108.800 0.118 0.000 2.298 83 G HA2 0.436 4.397 3.960 0.001 0.000 0.309 83 G HA3 0.436 4.397 3.960 0.001 0.000 0.309 83 G C -0.163 174.789 174.900 0.087 0.000 1.279 83 G CA 0.160 45.291 45.100 0.051 0.000 1.042 83 G HN 2.082 nan 8.290 nan 0.000 0.480 84 T N -1.916 112.645 114.554 0.012 0.000 2.829 84 T HA 0.684 5.034 4.350 0.001 0.000 0.282 84 T C -1.082 173.645 174.700 0.045 0.000 0.990 84 T CA -0.421 61.733 62.100 0.091 0.000 1.028 84 T CB 1.685 70.592 68.868 0.065 0.000 0.951 84 T HN 0.814 nan 8.240 nan 0.000 0.460 85 Y N 1.079 121.493 120.300 0.191 0.000 2.376 85 Y HA 0.440 4.991 4.550 0.001 0.000 0.326 85 Y C 0.511 176.715 175.900 0.507 0.000 0.970 85 Y CA -0.888 57.438 58.100 0.378 0.000 1.248 85 Y CB 1.561 40.272 38.460 0.418 0.000 1.117 85 Y HN 0.721 nan 8.280 nan 0.000 0.476 86 T N 4.570 119.433 114.554 0.514 0.000 2.795 86 T HA 0.518 4.868 4.350 0.001 0.000 0.282 86 T C -0.914 173.960 174.700 0.291 0.000 0.980 86 T CA -0.525 61.764 62.100 0.315 0.000 1.012 86 T CB 0.360 69.328 68.868 0.166 0.000 0.936 86 T HN 0.492 nan 8.240 nan 0.000 0.457 87 Y N 1.052 121.314 120.300 -0.062 0.000 2.638 87 Y HA 0.824 5.375 4.550 0.001 0.000 0.339 87 Y C -1.167 174.692 175.900 -0.068 0.000 1.084 87 Y CA -2.004 55.865 58.100 -0.384 0.000 1.068 87 Y CB 1.142 38.891 38.460 -1.184 0.000 1.294 87 Y HN 0.735 nan 8.280 nan 0.000 0.480 88 Y N -1.148 119.105 120.300 -0.077 0.000 2.638 88 Y HA 0.641 5.191 4.550 0.001 0.000 0.335 88 Y C -1.491 174.530 175.900 0.202 0.000 1.155 88 Y CA -2.419 55.721 58.100 0.068 0.000 1.046 88 Y CB 0.953 39.427 38.460 0.024 0.000 1.303 88 Y HN 1.056 nan 8.280 nan 0.000 0.460 89 C N 2.617 122.131 119.300 0.358 0.000 2.273 89 C HA 0.802 5.262 4.460 0.001 0.000 0.328 89 C C 1.476 176.564 174.990 0.164 0.000 1.275 89 C CA 0.283 59.422 59.018 0.202 0.000 1.704 89 C CB -0.409 27.474 27.740 0.237 0.000 2.326 89 C HN 1.117 nan 8.230 nan 0.000 0.517 90 A N 6.981 129.823 122.820 0.036 0.000 1.855 90 A HA 0.064 4.385 4.320 0.001 0.000 0.215 90 A C -0.241 177.304 177.584 -0.066 0.000 1.191 90 A CA 1.605 53.689 52.037 0.078 0.000 0.613 90 A CB -1.728 17.292 19.000 0.034 0.000 0.829 90 A HN 0.738 nan 8.150 nan 0.000 0.442 91 P HA -0.171 nan 4.420 nan 0.000 0.217 91 P C 0.192 177.134 177.300 -0.597 0.000 1.151 91 P CA 1.632 64.432 63.100 -0.500 0.000 0.849 91 P CB -0.182 31.046 31.700 -0.786 0.000 0.787 92 H N -3.166 115.809 119.070 -0.159 0.000 2.475 92 H HA 0.298 4.855 4.556 0.001 0.000 0.276 92 H C 1.687 176.981 175.328 -0.058 0.000 1.126 92 H CA -0.410 55.506 56.048 -0.220 0.000 1.023 92 H CB 0.155 29.735 29.762 -0.302 0.000 1.669 92 H HN -0.074 nan 8.280 nan 0.000 0.573 93 R N 0.780 121.321 120.500 0.068 0.000 2.091 93 R HA -0.098 4.242 4.340 0.001 0.000 0.238 93 R C 2.187 178.512 176.300 0.042 0.000 1.136 93 R CA 1.516 57.671 56.100 0.092 0.000 0.959 93 R CB -0.335 30.009 30.300 0.072 0.000 0.856 93 R HN 0.459 nan 8.270 nan 0.000 0.437 94 G N -0.817 107.995 108.800 0.019 0.000 2.559 94 G HA2 -0.140 3.820 3.960 0.001 0.000 0.216 94 G HA3 -0.140 3.820 3.960 0.001 0.000 0.216 94 G C 1.127 176.053 174.900 0.043 0.000 1.126 94 G CA 0.538 45.648 45.100 0.017 0.000 0.778 94 G HN 0.441 nan 8.290 nan 0.000 0.543 95 A N -0.282 122.580 122.820 0.070 0.000 2.251 95 A HA 0.494 4.814 4.320 0.001 0.000 0.209 95 A C 1.876 179.522 177.584 0.103 0.000 1.187 95 A CA 1.077 53.183 52.037 0.115 0.000 0.823 95 A CB -0.352 18.771 19.000 0.204 0.000 0.846 95 A HN 1.461 nan 8.150 nan 0.000 0.486 96 G N -0.712 108.137 108.800 0.082 0.000 2.198 96 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 96 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 96 G C 0.183 175.143 174.900 0.101 0.000 1.042 96 G CA 0.400 45.544 45.100 0.073 0.000 0.791 96 G HN 0.684 nan 8.290 nan 0.000 0.502 97 M N 1.151 120.830 119.600 0.132 0.000 2.618 97 M HA 0.496 4.976 4.480 0.001 0.000 0.322 97 M C 0.504 176.987 176.300 0.305 0.000 1.471 97 M CA -0.310 55.071 55.300 0.134 0.000 1.450 97 M CB 0.079 32.711 32.600 0.054 0.000 1.444 97 M HN 0.651 nan 8.290 nan 0.000 0.471 98 V N 1.558 121.643 119.914 0.286 0.000 3.102 98 V HA 1.123 5.244 4.120 0.001 0.000 0.312 98 V C -0.374 175.657 176.094 -0.105 0.000 1.135 98 V CA -0.374 61.990 62.300 0.107 0.000 1.022 98 V CB 1.605 33.444 31.823 0.027 0.000 1.056 98 V HN 0.720 nan 8.190 nan 0.000 0.436 99 G N 0.884 109.242 108.800 -0.737 0.000 2.649 99 G HA2 0.697 4.657 3.960 0.001 0.000 0.290 99 G HA3 0.697 4.657 3.960 0.001 0.000 0.290 99 G C -1.884 172.650 174.900 -0.611 0.000 1.426 99 G CA -0.864 43.756 45.100 -0.801 0.000 0.794 99 G HN 1.001 nan 8.290 nan 0.000 0.483 100 K N 0.175 120.511 120.400 -0.107 0.000 2.553 100 K HA 0.518 4.838 4.320 0.001 0.000 0.250 100 K C -1.235 175.492 176.600 0.210 0.000 0.953 100 K CA -0.763 55.599 56.287 0.125 0.000 0.800 100 K CB 1.602 34.136 32.500 0.056 0.000 1.243 100 K HN 0.295 nan 8.250 nan 0.000 0.435 101 I N 3.369 124.126 120.570 0.311 0.000 2.354 101 I HA 0.261 4.432 4.170 0.001 0.000 0.292 101 I C -0.148 175.989 176.117 0.035 0.000 0.989 101 I CA -0.522 60.827 61.300 0.081 0.000 1.188 101 I CB 1.360 39.348 38.000 -0.020 0.000 1.342 101 I HN 0.571 nan 8.210 nan 0.000 0.457 102 T N 5.842 120.337 114.554 -0.099 0.000 2.772 102 T HA 0.441 4.792 4.350 0.001 0.000 0.288 102 T C 0.075 174.672 174.700 -0.173 0.000 0.994 102 T CA -0.403 61.658 62.100 -0.064 0.000 0.951 102 T CB 1.594 70.427 68.868 -0.059 0.000 0.933 102 T HN 0.230 nan 8.240 nan 0.000 0.447 103 V N 4.442 124.294 119.914 -0.102 0.000 2.383 103 V HA 0.658 4.779 4.120 0.001 0.000 0.275 103 V C 0.299 176.391 176.094 -0.004 0.000 1.036 103 V CA -0.327 61.898 62.300 -0.125 0.000 0.889 103 V CB 0.671 32.452 31.823 -0.070 0.000 0.985 103 V HN 1.018 nan 8.190 nan 0.000 0.459 104 E N 0.000 120.210 120.200 0.016 0.000 2.725 104 E HA 0.000 4.351 4.350 0.001 0.000 0.291 104 E CA 0.000 56.447 56.400 0.078 0.000 0.976 104 E CB 0.000 29.727 29.700 0.045 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440