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 2qte_1_B DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKDNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.113 176.117 -0.007 0.000 1.063 3 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 K N 3.084 123.483 120.400 -0.001 0.000 2.350 4 K HA 0.233 4.565 4.320 0.020 0.000 0.279 4 K C -0.250 176.345 176.600 -0.009 0.000 1.027 4 K CA -0.112 56.175 56.287 0.001 0.000 0.969 4 K CB 1.080 33.594 32.500 0.024 0.000 0.954 4 K HN 0.531 nan 8.250 nan 0.000 0.474 5 E N 2.628 122.808 120.200 -0.034 0.000 2.289 5 E HA 0.121 4.483 4.350 0.020 0.000 0.278 5 E C -0.347 176.209 176.600 -0.074 0.000 1.032 5 E CA -0.275 56.095 56.400 -0.050 0.000 0.854 5 E CB 0.479 30.132 29.700 -0.080 0.000 1.046 5 E HN 0.326 nan 8.360 nan 0.000 0.409 6 L N 4.215 125.440 121.223 0.003 0.000 2.485 6 L HA 0.088 4.440 4.340 0.020 0.000 0.275 6 L C 0.198 177.036 176.870 -0.054 0.000 1.207 6 L CA -0.016 54.855 54.840 0.052 0.000 0.855 6 L CB 0.152 42.302 42.059 0.150 0.000 1.114 6 L HN 0.631 nan 8.230 nan 0.000 0.485 7 H N 0.954 120.094 119.070 0.117 0.000 2.848 7 H HA 0.164 4.731 4.556 0.019 0.000 0.317 7 H C -0.389 174.980 175.328 0.069 0.000 1.046 7 H CA -0.237 55.861 56.048 0.083 0.000 1.470 7 H CB 0.771 30.583 29.762 0.083 0.000 1.483 7 H HN 0.214 nan 8.280 nan 0.000 0.548 8 V N 5.304 125.305 119.914 0.144 0.000 2.385 8 V HA 0.174 4.305 4.120 0.020 0.000 0.269 8 V C 0.177 176.309 176.094 0.063 0.000 1.043 8 V CA -0.381 61.973 62.300 0.090 0.000 0.906 8 V CB 0.653 32.510 31.823 0.057 0.000 0.995 8 V HN 0.718 nan 8.190 nan 0.000 0.467 9 K N 3.084 123.499 120.400 0.025 0.000 2.450 9 K HA 0.504 4.835 4.320 0.020 0.000 0.257 9 K C -0.598 175.940 176.600 -0.103 0.000 0.953 9 K CA -0.450 55.814 56.287 -0.039 0.000 0.844 9 K CB 1.869 34.330 32.500 -0.065 0.000 1.103 9 K HN 0.643 nan 8.250 nan 0.000 0.429 10 T N 2.502 116.988 114.554 -0.113 0.000 2.767 10 T HA 0.355 4.717 4.350 0.020 0.000 0.288 10 T C -0.121 174.434 174.700 -0.242 0.000 0.963 10 T CA -0.722 61.271 62.100 -0.178 0.000 1.019 10 T CB 0.882 69.687 68.868 -0.104 0.000 0.923 10 T HN 0.388 nan 8.240 nan 0.000 0.468 11 V N 1.090 120.739 119.914 -0.441 0.000 3.074 11 V HA 0.751 4.883 4.120 0.020 0.000 0.314 11 V C -0.712 175.148 176.094 -0.391 0.000 1.117 11 V CA -1.369 60.681 62.300 -0.417 0.000 1.014 11 V CB 1.886 33.439 31.823 -0.449 0.000 1.057 11 V HN 0.663 nan 8.190 nan 0.000 0.438 12 K N 1.221 121.531 120.400 -0.149 0.000 2.098 12 K HA 0.580 4.912 4.320 0.020 0.000 0.258 12 K C -0.276 176.429 176.600 0.174 0.000 0.973 12 K CA -0.697 55.610 56.287 0.033 0.000 0.898 12 K CB 1.219 33.730 32.500 0.019 0.000 1.057 12 K HN 0.683 nan 8.250 nan 0.000 0.447 13 R N 0.555 121.233 120.500 0.297 0.000 2.537 13 R HA -0.017 4.335 4.340 0.020 0.000 0.281 13 R C 0.952 177.314 176.300 0.104 0.000 0.988 13 R CA 1.276 57.513 56.100 0.228 0.000 1.077 13 R CB -0.198 30.161 30.300 0.098 0.000 0.932 13 R HN 1.009 nan 8.270 nan 0.000 0.409 14 G N 1.418 110.264 108.800 0.077 0.000 2.213 14 G HA2 -0.319 3.653 3.960 0.020 0.000 0.236 14 G HA3 -0.319 3.653 3.960 0.020 0.000 0.236 14 G C 0.159 175.059 174.900 -0.000 0.000 0.991 14 G CA 0.168 45.281 45.100 0.021 0.000 0.629 14 G HN 0.635 nan 8.290 nan 0.000 0.517 15 E N 0.576 120.779 120.200 0.004 0.000 2.371 15 E HA 0.433 4.795 4.350 0.020 0.000 0.257 15 E C -0.093 176.468 176.600 -0.065 0.000 1.134 15 E CA -0.696 55.682 56.400 -0.037 0.000 0.919 15 E CB 0.296 29.962 29.700 -0.056 0.000 1.025 15 E HN 0.247 nan 8.360 nan 0.000 0.438 16 N N 0.847 119.498 118.700 -0.083 0.000 2.487 16 N HA 0.380 5.132 4.740 0.020 0.000 0.292 16 N C -1.304 174.126 175.510 -0.134 0.000 1.108 16 N CA -0.453 52.531 53.050 -0.110 0.000 0.956 16 N CB 1.897 40.328 38.487 -0.094 0.000 1.176 16 N HN 0.246 nan 8.380 nan 0.000 0.484 17 V N 0.578 120.388 119.914 -0.173 0.000 2.808 17 V HA 0.613 4.745 4.120 0.020 0.000 0.308 17 V C -1.127 174.837 176.094 -0.216 0.000 1.099 17 V CA -0.306 61.878 62.300 -0.194 0.000 0.920 17 V CB 2.130 33.819 31.823 -0.223 0.000 1.014 17 V HN 0.680 nan 8.190 nan 0.000 0.425 18 T N 8.062 122.501 114.554 -0.191 0.000 2.841 18 T HA 0.589 4.951 4.350 0.020 0.000 0.285 18 T C -0.522 174.061 174.700 -0.195 0.000 0.991 18 T CA -0.298 61.686 62.100 -0.194 0.000 0.966 18 T CB 1.290 70.080 68.868 -0.130 0.000 0.962 18 T HN 0.686 nan 8.240 nan 0.000 0.438 19 M N 2.945 122.388 119.600 -0.261 0.000 2.167 19 M HA 0.379 4.871 4.480 0.020 0.000 0.333 19 M C -0.118 176.186 176.300 0.007 0.000 1.030 19 M CA -0.621 54.557 55.300 -0.205 0.000 0.963 19 M CB 1.615 33.942 32.600 -0.455 0.000 1.589 19 M HN 0.490 nan 8.290 nan 0.000 0.431 20 E N 1.520 121.832 120.200 0.186 0.000 2.266 20 E HA 0.459 4.821 4.350 0.020 0.000 0.277 20 E C -1.244 175.650 176.600 0.490 0.000 1.018 20 E CA -0.459 56.105 56.400 0.274 0.000 0.840 20 E CB 1.958 31.725 29.700 0.112 0.000 1.082 20 E HN 0.614 nan 8.360 nan 0.000 0.395 21 c N 2.552 121.429 118.600 0.462 0.000 2.701 21 c HA 0.419 5.001 4.570 0.020 0.000 0.336 21 c C -0.276 173.985 174.090 0.284 0.000 1.123 21 c CA -0.482 56.054 56.329 0.345 0.000 1.326 21 c CB 1.067 43.764 42.510 0.310 0.000 1.833 21 c HN 0.735 nan 8.230 nan 0.000 0.473 22 S N 3.895 119.702 115.700 0.178 0.000 2.562 22 S HA 0.403 4.885 4.470 0.020 0.000 0.275 22 S C 0.895 175.551 174.600 0.092 0.000 1.281 22 S CA -0.446 57.834 58.200 0.133 0.000 1.045 22 S CB 0.915 64.171 63.200 0.094 0.000 0.962 22 S HN 0.793 nan 8.310 nan 0.000 0.503 23 M N 3.721 123.374 119.600 0.088 0.000 2.506 23 M HA 0.034 4.526 4.480 0.020 0.000 0.260 23 M C 2.181 178.479 176.300 -0.003 0.000 1.104 23 M CA 0.782 56.098 55.300 0.028 0.000 1.112 23 M CB -1.419 31.217 32.600 0.060 0.000 1.401 23 M HN 0.839 nan 8.290 nan 0.000 0.473 24 S N 0.030 115.740 115.700 0.018 0.000 2.372 24 S HA -0.165 4.317 4.470 0.020 0.000 0.227 24 S C 1.637 176.230 174.600 -0.012 0.000 1.044 24 S CA 1.174 59.379 58.200 0.009 0.000 1.050 24 S CB -0.378 62.835 63.200 0.022 0.000 0.901 24 S HN 0.364 nan 8.310 nan 0.000 0.447 25 K N 1.082 121.470 120.400 -0.020 0.000 2.373 25 K HA 0.407 4.739 4.320 0.020 0.000 0.202 25 K C -0.216 176.349 176.600 -0.058 0.000 1.025 25 K CA -0.140 56.127 56.287 -0.033 0.000 1.115 25 K CB 0.463 32.949 32.500 -0.025 0.000 0.858 25 K HN 0.281 nan 8.250 nan 0.000 0.525 26 V N 2.332 122.199 119.914 -0.077 0.000 2.617 26 V HA -0.089 4.043 4.120 0.020 0.000 0.304 26 V C 1.543 177.570 176.094 -0.112 0.000 1.040 26 V CA 0.836 63.066 62.300 -0.118 0.000 1.149 26 V CB 0.816 32.538 31.823 -0.168 0.000 0.914 26 V HN 0.324 nan 8.190 nan 0.000 0.487 27 T N 3.246 117.732 114.554 -0.114 0.000 2.852 27 T HA -0.008 4.354 4.350 0.020 0.000 0.256 27 T C 0.832 175.461 174.700 -0.118 0.000 1.038 27 T CA 0.830 62.869 62.100 -0.100 0.000 1.141 27 T CB -0.086 68.729 68.868 -0.088 0.000 0.869 27 T HN 0.585 nan 8.240 nan 0.000 0.439 28 N N 0.531 119.144 118.700 -0.144 0.000 2.480 28 N HA 0.284 5.036 4.740 0.020 0.000 0.289 28 N C 0.161 175.527 175.510 -0.240 0.000 1.073 28 N CA -0.330 52.620 53.050 -0.166 0.000 0.885 28 N CB 1.620 40.033 38.487 -0.123 0.000 1.421 28 N HN -0.047 nan 8.380 nan 0.000 0.503 29 K N 1.128 121.316 120.400 -0.354 0.000 2.097 29 K HA -0.088 4.244 4.320 0.020 0.000 0.206 29 K C 0.396 176.690 176.600 -0.509 0.000 1.049 29 K CA 1.263 57.177 56.287 -0.622 0.000 0.933 29 K CB 0.255 32.100 32.500 -1.091 0.000 0.717 29 K HN 0.513 nan 8.250 nan 0.000 0.442 30 D N 0.747 120.981 120.400 -0.276 0.000 2.221 30 D HA -0.131 4.521 4.640 0.020 0.000 0.204 30 D C 1.030 177.324 176.300 -0.011 0.000 0.982 30 D CA 0.954 54.941 54.000 -0.023 0.000 0.857 30 D CB -0.197 40.599 40.800 -0.006 0.000 0.934 30 D HN 0.159 nan 8.370 nan 0.000 0.475 31 N N 0.176 118.820 118.700 -0.092 0.000 2.383 31 N HA 0.035 4.787 4.740 0.020 0.000 0.192 31 N C 0.127 175.583 175.510 -0.090 0.000 1.141 31 N CA -0.071 52.931 53.050 -0.080 0.000 0.851 31 N CB 0.458 38.885 38.487 -0.100 0.000 0.976 31 N HN 0.193 nan 8.380 nan 0.000 0.465 32 L N 0.623 121.763 121.223 -0.137 0.000 2.309 32 L HA 0.717 5.069 4.340 0.020 0.000 0.282 32 L C -0.626 176.215 176.870 -0.048 0.000 1.036 32 L CA -0.579 54.121 54.840 -0.234 0.000 0.806 32 L CB 1.417 43.124 42.059 -0.587 0.000 1.220 32 L HN 0.017 nan 8.230 nan 0.000 0.429 33 A N 3.378 126.304 122.820 0.176 0.000 2.605 33 A HA 0.590 4.921 4.320 0.020 0.000 0.294 33 A C -2.202 175.728 177.584 0.578 0.000 1.062 33 A CA -0.620 51.714 52.037 0.496 0.000 0.682 33 A CB 0.412 19.638 19.000 0.377 0.000 1.278 33 A HN 0.671 nan 8.150 nan 0.000 0.410 34 W N 0.265 121.897 121.300 0.554 0.000 2.438 34 W HA 0.666 5.338 4.660 0.019 0.000 0.324 34 W C -0.850 175.903 176.519 0.389 0.000 1.119 34 W CA 0.443 58.099 57.345 0.519 0.000 1.221 34 W CB 1.181 30.853 29.460 0.354 0.000 1.253 34 W HN 0.596 nan 8.180 nan 0.000 0.555 35 Y N 1.966 122.644 120.300 0.631 0.000 2.429 35 Y HA 0.483 5.038 4.550 0.008 0.000 0.342 35 Y C 0.140 176.095 175.900 0.091 0.000 1.004 35 Y CA -1.537 56.807 58.100 0.407 0.000 1.075 35 Y CB 1.747 40.487 38.460 0.467 0.000 1.214 35 Y HN 0.252 nan 8.280 nan 0.000 0.455 36 R N 2.614 123.064 120.500 -0.084 0.000 2.494 36 R HA 0.408 4.760 4.340 0.020 0.000 0.305 36 R C -1.343 174.687 176.300 -0.450 0.000 0.959 36 R CA -0.660 55.079 56.100 -0.602 0.000 0.864 36 R CB 1.265 30.877 30.300 -1.147 0.000 1.159 36 R HN 0.825 nan 8.270 nan 0.000 0.446 37 Q N 3.083 122.543 119.800 -0.568 0.000 2.363 37 Q HA 0.273 4.625 4.340 0.020 0.000 0.265 37 Q C -1.230 174.605 176.000 -0.276 0.000 1.032 37 Q CA -0.489 55.133 55.803 -0.302 0.000 0.746 37 Q CB 1.793 30.454 28.738 -0.129 0.000 1.237 37 Q HN 0.670 nan 8.270 nan 0.000 0.475 38 S N 2.974 118.562 115.700 -0.187 0.000 2.576 38 S HA 0.164 4.646 4.470 0.020 0.000 0.276 38 S C -0.195 174.417 174.600 0.019 0.000 1.339 38 S CA -0.462 57.695 58.200 -0.072 0.000 1.039 38 S CB 0.243 63.412 63.200 -0.051 0.000 0.902 38 S HN 0.596 nan 8.310 nan 0.000 0.516 39 F N 2.400 122.324 119.950 -0.042 0.000 2.623 39 F HA 0.307 4.848 4.527 0.023 0.000 0.383 39 F C 1.456 177.250 175.800 -0.010 0.000 1.077 39 F CA 1.430 59.422 58.000 -0.014 0.000 1.268 39 F CB -0.155 38.844 39.000 0.000 0.000 1.053 39 F HN 0.829 nan 8.300 nan 0.000 0.571 40 G N 3.435 111.772 108.800 -0.771 0.000 2.162 40 G HA2 -0.262 3.710 3.960 0.020 0.000 0.260 40 G HA3 -0.262 3.710 3.960 0.020 0.000 0.260 40 G C 0.060 174.826 174.900 -0.223 0.000 0.976 40 G CA 0.220 44.980 45.100 -0.567 0.000 0.655 40 G HN 0.575 nan 8.290 nan 0.000 0.533 41 K N 0.320 120.631 120.400 -0.149 0.000 2.166 41 K HA 0.690 5.022 4.320 0.020 0.000 0.245 41 K C 0.881 177.449 176.600 -0.054 0.000 0.967 41 K CA -0.333 55.909 56.287 -0.074 0.000 0.863 41 K CB 2.050 34.522 32.500 -0.046 0.000 1.107 41 K HN 0.717 nan 8.250 nan 0.000 0.436 42 V N -0.687 119.216 119.914 -0.018 0.000 2.924 42 V HA 0.235 4.367 4.120 0.020 0.000 0.305 42 V C -2.238 173.882 176.094 0.043 0.000 1.073 42 V CA -1.515 60.795 62.300 0.017 0.000 1.098 42 V CB -0.230 31.614 31.823 0.036 0.000 1.000 42 V HN 0.527 nan 8.190 nan 0.000 0.484 43 P HA 0.302 nan 4.420 nan 0.000 0.270 43 P C -0.820 176.607 177.300 0.212 0.000 1.223 43 P CA -0.055 63.143 63.100 0.163 0.000 0.785 43 P CB 0.295 32.169 31.700 0.290 0.000 0.923 44 Q N 0.697 120.621 119.800 0.206 0.000 2.331 44 Q HA 0.235 4.587 4.340 0.020 0.000 0.272 44 Q C -1.013 175.088 176.000 0.168 0.000 1.062 44 Q CA -0.965 54.959 55.803 0.201 0.000 0.806 44 Q CB 1.920 30.692 28.738 0.057 0.000 1.312 44 Q HN 0.427 nan 8.270 nan 0.000 0.431 45 Y N 2.019 122.290 120.300 -0.048 0.000 2.811 45 Y HA -0.123 4.442 4.550 0.024 0.000 0.334 45 Y C -0.449 175.375 175.900 -0.125 0.000 1.247 45 Y CA 0.676 58.456 58.100 -0.533 0.000 1.526 45 Y CB 0.220 38.489 38.460 -0.319 0.000 1.284 45 Y HN 0.742 nan 8.280 nan 0.000 0.586 46 F N 5.342 124.884 119.950 -0.680 0.000 2.640 46 F HA 0.436 4.972 4.527 0.015 0.000 0.285 46 F C -0.782 174.616 175.800 -0.670 0.000 1.031 46 F CA 0.606 58.220 58.000 -0.643 0.000 1.240 46 F CB 0.464 39.275 39.000 -0.316 0.000 1.011 46 F HN 0.400 nan 8.300 nan 0.000 0.656 47 V N 2.743 122.354 119.914 -0.505 0.000 2.966 47 V HA 0.423 4.555 4.120 0.020 0.000 0.288 47 V C -1.585 174.618 176.094 0.182 0.000 1.380 47 V CA -0.639 61.348 62.300 -0.521 0.000 0.966 47 V CB 1.901 32.861 31.823 -1.437 0.000 1.115 47 V HN 0.349 nan 8.190 nan 0.000 0.436 48 R N 4.612 125.306 120.500 0.324 0.000 2.854 48 R HA 0.599 4.951 4.340 0.020 0.000 0.271 48 R C -0.950 175.671 176.300 0.535 0.000 0.996 48 R CA -0.774 55.617 56.100 0.485 0.000 0.961 48 R CB 1.568 32.069 30.300 0.334 0.000 1.182 48 R HN 0.727 nan 8.270 nan 0.000 0.479 49 Y N 1.378 121.948 120.300 0.449 0.000 2.702 49 Y HA 0.057 4.617 4.550 0.017 0.000 0.336 49 Y C -1.140 174.971 175.900 0.352 0.000 1.235 49 Y CA 0.653 58.990 58.100 0.396 0.000 1.492 49 Y CB 0.364 38.853 38.460 0.049 0.000 1.308 49 Y HN 0.608 nan 8.280 nan 0.000 0.589 50 Y N 4.431 124.485 120.300 -0.411 0.000 2.401 50 Y HA 0.297 4.858 4.550 0.018 0.000 0.330 50 Y C -0.638 175.049 175.900 -0.355 0.000 1.071 50 Y CA -1.130 56.852 58.100 -0.197 0.000 1.049 50 Y CB 1.179 39.597 38.460 -0.070 0.000 1.239 50 Y HN 0.701 nan 8.280 nan 0.000 0.437 51 S N 3.730 119.154 115.700 -0.460 0.000 2.571 51 S HA 0.476 4.957 4.470 0.020 0.000 0.297 51 S C -0.178 174.213 174.600 -0.349 0.000 1.234 51 S CA 0.363 58.376 58.200 -0.311 0.000 1.120 51 S CB -0.140 62.947 63.200 -0.187 0.000 0.923 51 S HN 0.985 nan 8.310 nan 0.000 0.504 52 S N 1.921 117.519 115.700 -0.170 0.000 2.656 52 S HA 0.360 4.842 4.470 0.020 0.000 0.265 52 S C 0.253 174.822 174.600 -0.053 0.000 1.110 52 S CA -1.001 57.155 58.200 -0.074 0.000 0.821 52 S CB 0.242 63.465 63.200 0.039 0.000 1.099 52 S HN 0.351 nan 8.310 nan 0.000 0.471 53 N N 1.882 120.562 118.700 -0.033 0.000 2.104 53 N HA -0.124 4.628 4.740 0.020 0.000 0.190 53 N C 2.061 177.551 175.510 -0.034 0.000 1.024 53 N CA 2.199 55.235 53.050 -0.023 0.000 0.853 53 N CB -0.780 37.697 38.487 -0.016 0.000 1.008 53 N HN 0.829 nan 8.380 nan 0.000 0.424 54 S N -1.161 114.480 115.700 -0.098 0.000 2.395 54 S HA 0.115 4.597 4.470 0.020 0.000 0.225 54 S C 1.611 176.169 174.600 -0.070 0.000 1.027 54 S CA 1.268 59.372 58.200 -0.160 0.000 0.965 54 S CB -0.081 62.816 63.200 -0.504 0.000 0.812 54 S HN 0.475 nan 8.310 nan 0.000 0.482 55 G N 0.197 108.926 108.800 -0.119 0.000 2.175 55 G HA2 -0.177 3.795 3.960 0.020 0.000 0.244 55 G HA3 -0.177 3.795 3.960 0.020 0.000 0.244 55 G C -0.057 174.795 174.900 -0.081 0.000 0.982 55 G CA 0.344 45.365 45.100 -0.131 0.000 0.641 55 G HN 1.215 nan 8.290 nan 0.000 0.527 56 Y N -2.287 117.981 120.300 -0.053 0.000 2.670 56 Y HA 0.840 5.400 4.550 0.018 0.000 0.334 56 Y C -0.602 175.279 175.900 -0.031 0.000 1.185 56 Y CA -1.459 56.622 58.100 -0.032 0.000 1.053 56 Y CB 1.143 39.534 38.460 -0.115 0.000 1.298 56 Y HN 0.180 nan 8.280 nan 0.000 0.459 57 K N 1.668 122.113 120.400 0.074 0.000 2.553 57 K HA 0.480 4.812 4.320 0.020 0.000 0.250 57 K C -2.074 174.491 176.600 -0.058 0.000 0.953 57 K CA -0.522 55.731 56.287 -0.057 0.000 0.800 57 K CB 1.387 33.714 32.500 -0.289 0.000 1.243 57 K HN 0.624 nan 8.250 nan 0.000 0.435 58 F N 2.100 122.061 119.950 0.019 0.000 2.450 58 F HA 0.331 4.869 4.527 0.019 0.000 0.339 58 F C 1.136 176.837 175.800 -0.165 0.000 1.146 58 F CA 0.199 58.112 58.000 -0.145 0.000 1.267 58 F CB 0.919 39.884 39.000 -0.059 0.000 1.178 58 F HN 0.611 nan 8.300 nan 0.000 0.585 59 A N 2.055 124.747 122.820 -0.214 0.000 2.520 59 A HA 0.054 4.386 4.320 0.020 0.000 0.235 59 A C 0.267 177.866 177.584 0.024 0.000 1.065 59 A CA -0.434 51.437 52.037 -0.277 0.000 0.764 59 A CB -0.132 18.523 19.000 -0.574 0.000 1.002 59 A HN 0.795 nan 8.150 nan 0.000 0.502 60 E N 0.319 120.561 120.200 0.069 0.000 2.414 60 E HA 0.330 4.692 4.350 0.020 0.000 0.263 60 E C 1.243 177.896 176.600 0.087 0.000 1.000 60 E CA 1.024 57.472 56.400 0.080 0.000 0.914 60 E CB 0.062 29.810 29.700 0.081 0.000 0.948 60 E HN 1.396 nan 8.360 nan 0.000 0.444 61 G N 3.850 112.698 108.800 0.080 0.000 2.213 61 G HA2 -0.298 3.673 3.960 0.020 0.000 0.236 61 G HA3 -0.298 3.673 3.960 0.020 0.000 0.236 61 G C -0.167 174.793 174.900 0.101 0.000 0.991 61 G CA 0.052 45.196 45.100 0.074 0.000 0.629 61 G HN 0.535 nan 8.290 nan 0.000 0.517 62 F N 2.626 122.557 119.950 -0.033 0.000 2.411 62 F HA 0.681 5.221 4.527 0.021 0.000 0.350 62 F C 0.227 175.965 175.800 -0.104 0.000 1.114 62 F CA -0.754 57.210 58.000 -0.060 0.000 1.135 62 F CB 0.917 39.874 39.000 -0.071 0.000 1.120 62 F HN -0.015 nan 8.300 nan 0.000 0.495 63 K N 5.483 125.365 120.400 -0.862 0.000 2.705 63 K HA 0.248 4.580 4.320 0.020 0.000 0.238 63 K C -1.815 174.311 176.600 -0.789 0.000 0.996 63 K CA -0.675 55.234 56.287 -0.630 0.000 1.007 63 K CB 1.303 33.624 32.500 -0.299 0.000 1.206 63 K HN 0.458 nan 8.250 nan 0.000 0.488 64 D N 1.362 121.223 120.400 -0.899 0.000 2.354 64 D HA -0.017 4.635 4.640 0.020 0.000 0.230 64 D C 0.583 176.743 176.300 -0.234 0.000 1.361 64 D CA -0.211 53.488 54.000 -0.502 0.000 0.992 64 D CB 1.265 41.784 40.800 -0.469 0.000 1.409 64 D HN 0.369 nan 8.370 nan 0.000 0.573 65 S N 2.682 118.293 115.700 -0.149 0.000 2.555 65 S HA -0.042 4.440 4.470 0.020 0.000 0.230 65 S C 1.515 176.097 174.600 -0.030 0.000 0.978 65 S CA 0.254 58.405 58.200 -0.082 0.000 0.934 65 S CB 0.002 63.162 63.200 -0.066 0.000 0.766 65 S HN 0.429 nan 8.310 nan 0.000 0.533 66 R N -0.431 120.062 120.500 -0.010 0.000 2.235 66 R HA 0.203 4.555 4.340 0.020 0.000 0.213 66 R C -0.515 175.703 176.300 -0.137 0.000 1.059 66 R CA 0.458 56.513 56.100 -0.074 0.000 0.997 66 R CB -0.129 30.108 30.300 -0.106 0.000 0.884 66 R HN 0.416 nan 8.270 nan 0.000 0.462 67 F N 0.730 120.642 119.950 -0.063 0.000 2.411 67 F HA 0.168 4.709 4.527 0.023 0.000 0.350 67 F C 0.755 176.516 175.800 -0.066 0.000 1.114 67 F CA -0.250 57.714 58.000 -0.059 0.000 1.135 67 F CB 1.373 40.343 39.000 -0.050 0.000 1.120 67 F HN -0.087 nan 8.300 nan 0.000 0.495 68 S N 3.905 119.708 115.700 0.173 0.000 2.794 68 S HA 0.850 5.332 4.470 0.020 0.000 0.299 68 S C -0.960 173.522 174.600 -0.196 0.000 1.179 68 S CA -1.024 57.256 58.200 0.134 0.000 0.838 68 S CB 2.126 65.397 63.200 0.119 0.000 1.206 68 S HN 0.501 nan 8.310 nan 0.000 0.523 69 M N 0.816 120.064 119.600 -0.588 0.000 2.550 69 M HA 0.444 4.935 4.480 0.020 0.000 0.292 69 M C -1.404 174.746 176.300 -0.250 0.000 1.221 69 M CA -0.431 54.481 55.300 -0.646 0.000 0.873 69 M CB 2.837 34.748 32.600 -1.147 0.000 1.727 69 M HN 0.751 nan 8.290 nan 0.000 0.459 70 T N 1.852 116.328 114.554 -0.130 0.000 2.842 70 T HA 0.481 4.843 4.350 0.020 0.000 0.308 70 T C -1.114 173.638 174.700 0.087 0.000 1.041 70 T CA -0.501 61.611 62.100 0.020 0.000 0.964 70 T CB 1.048 69.926 68.868 0.016 0.000 0.972 70 T HN 0.487 nan 8.240 nan 0.000 0.460 71 V N 5.281 125.297 119.914 0.169 0.000 2.487 71 V HA 0.852 4.983 4.120 0.020 0.000 0.298 71 V C -1.121 175.112 176.094 0.231 0.000 1.028 71 V CA -0.522 61.938 62.300 0.267 0.000 0.860 71 V CB 1.412 33.467 31.823 0.386 0.000 0.991 71 V HN 0.997 nan 8.190 nan 0.000 0.427 72 N N 3.086 121.925 118.700 0.233 0.000 3.633 72 N HA 0.368 5.120 4.740 0.020 0.000 0.344 72 N C 0.304 175.920 175.510 0.178 0.000 1.627 72 N CA 0.009 53.167 53.050 0.180 0.000 0.754 72 N CB 0.348 38.911 38.487 0.127 0.000 2.450 72 N HN 0.363 nan 8.380 nan 0.000 0.592 73 D N -1.479 118.996 120.400 0.125 0.000 2.269 73 D HA 0.031 4.683 4.640 0.020 0.000 0.208 73 D C 0.985 177.338 176.300 0.087 0.000 0.963 73 D CA 1.377 55.434 54.000 0.096 0.000 0.864 73 D CB 0.320 41.160 40.800 0.067 0.000 0.936 73 D HN 0.529 nan 8.370 nan 0.000 0.505 74 Q N -1.074 118.787 119.800 0.101 0.000 2.423 74 Q HA 0.200 4.552 4.340 0.020 0.000 0.231 74 Q C 0.066 176.144 176.000 0.131 0.000 0.894 74 Q CA 0.289 56.149 55.803 0.095 0.000 0.938 74 Q CB 0.827 29.613 28.738 0.080 0.000 1.079 74 Q HN -0.097 nan 8.270 nan 0.000 0.552 75 K N 0.183 120.685 120.400 0.169 0.000 2.203 75 K HA 0.326 4.658 4.320 0.020 0.000 0.251 75 K C -1.318 175.486 176.600 0.340 0.000 0.944 75 K CA -0.618 55.796 56.287 0.212 0.000 0.829 75 K CB 1.751 34.346 32.500 0.158 0.000 1.125 75 K HN -0.038 nan 8.250 nan 0.000 0.430 76 F N 2.501 122.570 119.950 0.198 0.000 2.646 76 F HA 0.234 4.772 4.527 0.018 0.000 0.336 76 F C -1.084 174.952 175.800 0.393 0.000 1.437 76 F CA -0.885 57.278 58.000 0.272 0.000 1.142 76 F CB 0.449 39.602 39.000 0.256 0.000 1.530 76 F HN 0.328 nan 8.300 nan 0.000 0.591 77 D N 2.583 123.063 120.400 0.134 0.000 2.175 77 D HA 0.331 4.983 4.640 0.020 0.000 0.248 77 D C -0.844 175.317 176.300 -0.232 0.000 1.047 77 D CA -0.139 53.899 54.000 0.064 0.000 0.883 77 D CB 2.390 43.209 40.800 0.032 0.000 1.180 77 D HN 0.343 nan 8.370 nan 0.000 0.438 78 L N 2.774 123.722 121.223 -0.457 0.000 2.282 78 L HA 0.368 4.720 4.340 0.020 0.000 0.288 78 L C -0.886 175.741 176.870 -0.405 0.000 1.033 78 L CA -0.380 54.082 54.840 -0.630 0.000 0.807 78 L CB 0.616 41.941 42.059 -1.223 0.000 1.209 78 L HN 0.168 nan 8.230 nan 0.000 0.423 79 N N 5.577 124.114 118.700 -0.273 0.000 2.362 79 N HA 0.530 5.282 4.740 0.020 0.000 0.298 79 N C -1.155 174.176 175.510 -0.298 0.000 1.048 79 N CA -0.296 52.611 53.050 -0.238 0.000 0.858 79 N CB 2.159 40.549 38.487 -0.161 0.000 1.218 79 N HN 0.385 nan 8.380 nan 0.000 0.488 80 I N 2.166 122.505 120.570 -0.384 0.000 2.433 80 I HA 0.354 4.536 4.170 0.020 0.000 0.292 80 I C -0.159 175.779 176.117 -0.299 0.000 1.001 80 I CA -0.491 60.499 61.300 -0.516 0.000 1.119 80 I CB 1.506 39.110 38.000 -0.660 0.000 1.289 80 I HN 0.280 nan 8.210 nan 0.000 0.438 81 I N 5.353 125.775 120.570 -0.246 0.000 2.328 81 I HA 0.449 4.630 4.170 0.020 0.000 0.287 81 I C 0.811 176.851 176.117 -0.129 0.000 1.012 81 I CA -0.396 60.814 61.300 -0.151 0.000 1.195 81 I CB 0.431 38.368 38.000 -0.105 0.000 1.350 81 I HN 0.830 nan 8.210 nan 0.000 0.464 82 G N 5.188 113.930 108.800 -0.096 0.000 2.643 82 G HA2 -0.003 3.969 3.960 0.020 0.000 0.280 82 G HA3 -0.003 3.969 3.960 0.020 0.000 0.280 82 G C 0.350 175.226 174.900 -0.041 0.000 1.120 82 G CA -0.143 44.922 45.100 -0.058 0.000 1.165 82 G HN 1.047 nan 8.290 nan 0.000 0.540 83 A N 0.981 123.798 122.820 -0.005 0.000 2.520 83 A HA 0.661 4.993 4.320 0.020 0.000 0.235 83 A C 0.930 178.594 177.584 0.134 0.000 1.065 83 A CA 0.691 52.786 52.037 0.096 0.000 0.764 83 A CB 0.350 19.474 19.000 0.207 0.000 1.002 83 A HN 0.871 nan 8.150 nan 0.000 0.502 84 R N 0.685 121.236 120.500 0.086 0.000 2.744 84 R HA 0.289 4.641 4.340 0.020 0.000 0.279 84 R C 0.428 176.418 176.300 -0.517 0.000 0.977 84 R CA -0.713 55.307 56.100 -0.133 0.000 0.906 84 R CB 1.586 31.845 30.300 -0.069 0.000 1.197 84 R HN 0.896 nan 8.270 nan 0.000 0.463 85 E N 0.836 120.495 120.200 -0.903 0.000 2.187 85 E HA -0.256 4.106 4.350 0.020 0.000 0.199 85 E C 0.379 176.681 176.600 -0.496 0.000 1.004 85 E CA 1.320 57.003 56.400 -1.195 0.000 0.813 85 E CB 0.094 29.391 29.700 -0.672 0.000 0.736 85 E HN 0.492 nan 8.360 nan 0.000 0.468 86 D N 0.705 120.972 120.400 -0.222 0.000 2.371 86 D HA -0.089 4.563 4.640 0.020 0.000 0.221 86 D C 1.046 177.391 176.300 0.075 0.000 0.986 86 D CA 0.551 54.522 54.000 -0.048 0.000 0.899 86 D CB -0.110 40.684 40.800 -0.011 0.000 0.902 86 D HN 0.169 nan 8.370 nan 0.000 0.530 87 D N 0.690 121.177 120.400 0.144 0.000 2.264 87 D HA -0.055 4.597 4.640 0.020 0.000 0.208 87 D C 1.353 177.908 176.300 0.426 0.000 0.966 87 D CA 0.352 54.577 54.000 0.375 0.000 0.864 87 D CB -0.457 40.583 40.800 0.400 0.000 0.933 87 D HN 0.089 nan 8.370 nan 0.000 0.499 88 G N -0.053 108.988 108.800 0.403 0.000 2.163 88 G HA2 0.328 4.300 3.960 0.020 0.000 0.239 88 G HA3 0.328 4.300 3.960 0.020 0.000 0.239 88 G C 0.615 175.646 174.900 0.220 0.000 1.148 88 G CA 0.651 45.978 45.100 0.379 0.000 0.880 88 G HN 0.466 nan 8.290 nan 0.000 0.466 89 G N 1.506 110.427 108.800 0.202 0.000 2.352 89 G HA2 0.337 4.308 3.960 0.020 0.000 0.283 89 G HA3 0.337 4.308 3.960 0.020 0.000 0.283 89 G C -1.107 173.790 174.900 -0.006 0.000 1.308 89 G CA -0.815 44.306 45.100 0.035 0.000 0.892 89 G HN 0.699 nan 8.290 nan 0.000 0.504 90 E N -0.367 119.685 120.200 -0.248 0.000 2.171 90 E HA 0.560 4.922 4.350 0.020 0.000 0.271 90 E C -1.543 174.588 176.600 -0.783 0.000 0.916 90 E CA -0.498 55.699 56.400 -0.339 0.000 0.774 90 E CB 2.054 31.591 29.700 -0.272 0.000 1.128 90 E HN 0.379 nan 8.360 nan 0.000 0.403 91 Y N 1.769 121.775 120.300 -0.489 0.000 2.364 91 Y HA 0.409 4.971 4.550 0.021 0.000 0.340 91 Y C -0.696 175.163 175.900 -0.068 0.000 0.975 91 Y CA -0.877 57.062 58.100 -0.268 0.000 1.089 91 Y CB 0.918 39.382 38.460 0.007 0.000 1.192 91 Y HN 0.372 nan 8.280 nan 0.000 0.454 92 F N 1.681 121.951 119.950 0.534 0.000 2.507 92 F HA 0.494 5.031 4.527 0.017 0.000 0.325 92 F C -0.342 175.601 175.800 0.239 0.000 1.116 92 F CA -1.465 56.672 58.000 0.230 0.000 0.930 92 F CB 1.129 39.921 39.000 -0.347 0.000 1.146 92 F HN 0.390 nan 8.300 nan 0.000 0.447 93 c N 2.970 121.579 118.600 0.015 0.000 2.255 93 c HA 0.919 5.501 4.570 0.020 0.000 0.326 93 c C 0.275 174.442 174.090 0.129 0.000 1.258 93 c CA 0.011 56.128 56.329 -0.353 0.000 1.676 93 c CB -0.772 41.047 42.510 -1.152 0.000 2.314 93 c HN 1.028 nan 8.230 nan 0.000 0.509 94 G N 3.871 112.788 108.800 0.194 0.000 2.672 94 G HA2 0.593 4.565 3.960 0.020 0.000 0.292 94 G HA3 0.593 4.565 3.960 0.020 0.000 0.292 94 G C -1.959 172.866 174.900 -0.124 0.000 1.375 94 G CA -0.242 44.812 45.100 -0.077 0.000 0.890 94 G HN 0.775 nan 8.290 nan 0.000 0.476 95 E N 0.624 120.688 120.200 -0.226 0.000 2.191 95 E HA 0.456 4.818 4.350 0.020 0.000 0.263 95 E C -0.597 175.877 176.600 -0.209 0.000 0.881 95 E CA -0.595 55.695 56.400 -0.183 0.000 0.757 95 E CB 2.052 31.647 29.700 -0.175 0.000 1.147 95 E HN 0.228 nan 8.360 nan 0.000 0.414 96 V N 4.485 124.305 119.914 -0.155 0.000 2.529 96 V HA 0.010 4.141 4.120 0.020 0.000 0.292 96 V C -0.087 175.928 176.094 -0.131 0.000 1.028 96 V CA 0.714 62.925 62.300 -0.148 0.000 1.074 96 V CB 0.798 32.565 31.823 -0.094 0.000 0.958 96 V HN 0.729 nan 8.190 nan 0.000 0.481 97 E N 3.951 124.071 120.200 -0.133 0.000 2.331 97 E HA 0.516 4.878 4.350 0.020 0.000 0.243 97 E C 0.784 177.331 176.600 -0.088 0.000 0.925 97 E CA 0.314 56.650 56.400 -0.107 0.000 0.760 97 E CB 1.344 30.977 29.700 -0.110 0.000 1.254 97 E HN 0.902 nan 8.360 nan 0.000 0.419 98 G N 3.334 112.091 108.800 -0.072 0.000 2.677 98 G HA2 -0.400 3.572 3.960 0.020 0.000 0.321 98 G HA3 -0.400 3.572 3.960 0.020 0.000 0.321 98 G C 0.899 175.765 174.900 -0.058 0.000 1.181 98 G CA 0.672 45.737 45.100 -0.058 0.000 0.965 98 G HN 0.679 nan 8.290 nan 0.000 0.548 99 I N -1.356 119.180 120.570 -0.057 0.000 3.793 99 I HA 0.605 4.787 4.170 0.020 0.000 0.315 99 I C 0.227 176.304 176.117 -0.066 0.000 1.275 99 I CA -0.032 61.237 61.300 -0.052 0.000 1.214 99 I CB 0.174 38.150 38.000 -0.041 0.000 1.018 99 I HN 0.211 nan 8.210 nan 0.000 0.439 100 I N 1.863 122.379 120.570 -0.090 0.000 2.656 100 I HA 0.411 4.592 4.170 0.020 0.000 0.292 100 I C -0.825 175.182 176.117 -0.182 0.000 1.144 100 I CA -0.827 60.401 61.300 -0.120 0.000 1.038 100 I CB 3.125 41.062 38.000 -0.104 0.000 1.244 100 I HN 0.052 nan 8.210 nan 0.000 0.420 101 I N 6.109 126.522 120.570 -0.262 0.000 2.440 101 I HA 0.281 4.462 4.170 0.020 0.000 0.294 101 I C -0.424 175.378 176.117 -0.524 0.000 0.995 101 I CA -0.325 60.712 61.300 -0.439 0.000 1.306 101 I CB 0.607 38.227 38.000 -0.635 0.000 1.407 101 I HN 0.498 nan 8.210 nan 0.000 0.501 102 K N 7.264 127.364 120.400 -0.499 0.000 2.394 102 K HA 0.394 4.726 4.320 0.020 0.000 0.260 102 K C -1.462 174.878 176.600 -0.434 0.000 0.967 102 K CA -0.431 55.628 56.287 -0.381 0.000 0.855 102 K CB 1.397 33.775 32.500 -0.202 0.000 1.101 102 K HN 0.318 nan 8.250 nan 0.000 0.433 103 F N 1.248 121.127 119.950 -0.119 0.000 2.410 103 F HA 0.108 4.645 4.527 0.017 0.000 0.348 103 F C 1.774 177.535 175.800 -0.065 0.000 1.106 103 F CA -0.276 57.665 58.000 -0.099 0.000 1.163 103 F CB 1.378 40.297 39.000 -0.134 0.000 1.129 103 F HN 0.605 nan 8.300 nan 0.000 0.516 104 T N -2.558 112.068 114.554 0.119 0.000 2.990 104 T HA 0.291 4.653 4.350 0.020 0.000 0.250 104 T C 0.272 175.030 174.700 0.097 0.000 1.041 104 T CA 0.479 62.618 62.100 0.065 0.000 1.010 104 T CB -0.072 68.806 68.868 0.017 0.000 1.003 104 T HN 0.545 nan 8.240 nan 0.000 0.499 105 S N -1.101 114.677 115.700 0.129 0.000 2.587 105 S HA 0.767 5.249 4.470 0.020 0.000 0.269 105 S C -0.669 174.087 174.600 0.261 0.000 1.154 105 S CA -0.437 57.873 58.200 0.184 0.000 0.824 105 S CB 1.476 64.805 63.200 0.214 0.000 1.118 105 S HN 0.995 nan 8.310 nan 0.000 0.462 106 G N -0.135 108.881 108.800 0.359 0.000 2.601 106 G HA2 0.625 4.597 3.960 0.020 0.000 0.291 106 G HA3 0.625 4.597 3.960 0.020 0.000 0.291 106 G C -1.632 173.535 174.900 0.444 0.000 1.456 106 G CA -0.556 44.832 45.100 0.479 0.000 0.804 106 G HN 0.852 nan 8.290 nan 0.000 0.499 107 T N 0.232 115.032 114.554 0.411 0.000 2.848 107 T HA 0.512 4.874 4.350 0.020 0.000 0.285 107 T C -0.106 174.727 174.700 0.220 0.000 0.995 107 T CA -0.619 61.654 62.100 0.289 0.000 0.970 107 T CB 1.873 70.856 68.868 0.193 0.000 0.976 107 T HN 0.557 nan 8.240 nan 0.000 0.441 108 R N 3.074 123.679 120.500 0.175 0.000 2.230 108 R HA 0.434 4.786 4.340 0.020 0.000 0.337 108 R C -0.978 175.386 176.300 0.107 0.000 1.063 108 R CA -0.703 55.480 56.100 0.139 0.000 0.935 108 R CB 0.033 30.405 30.300 0.120 0.000 1.121 108 R HN 0.382 nan 8.270 nan 0.000 0.486 109 L N 4.644 125.950 121.223 0.137 0.000 2.264 109 L HA 0.295 4.647 4.340 0.020 0.000 0.289 109 L C -0.934 175.974 176.870 0.063 0.000 1.044 109 L CA 0.287 55.165 54.840 0.064 0.000 0.807 109 L CB 1.440 43.555 42.059 0.094 0.000 1.192 109 L HN 0.658 nan 8.230 nan 0.000 0.425 110 Q N 3.846 123.607 119.800 -0.065 0.000 2.416 110 Q HA 0.612 4.964 4.340 0.020 0.000 0.279 110 Q C -1.313 174.527 176.000 -0.267 0.000 1.101 110 Q CA -0.585 55.200 55.803 -0.029 0.000 0.830 110 Q CB 2.198 30.939 28.738 0.005 0.000 1.402 110 Q HN 0.510 nan 8.270 nan 0.000 0.445 111 F N 0.000 119.950 119.950 0.000 0.000 2.286 111 F HA 0.000 4.538 4.527 0.019 0.000 0.279 111 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 111 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574