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 1chp_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LADKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 P HA 0.428 nan 4.420 nan 0.000 0.275 2 P C -0.288 177.012 177.300 0.000 0.000 1.227 2 P CA -0.009 63.089 63.100 -0.003 0.000 0.781 2 P CB 1.126 32.827 31.700 0.003 0.000 0.906 3 Q N 1.046 120.844 119.800 -0.003 0.000 2.408 3 Q HA 0.032 4.373 4.340 0.000 0.000 0.205 3 Q C 0.204 176.202 176.000 -0.004 0.000 0.919 3 Q CA 0.508 56.309 55.803 -0.003 0.000 0.932 3 Q CB 0.261 28.996 28.738 -0.005 0.000 1.058 3 Q HN 0.689 nan 8.270 nan 0.000 0.517 4 N N -1.917 116.779 118.700 -0.005 0.000 2.972 4 N HA 0.143 4.883 4.740 0.000 0.000 0.262 4 N C 0.061 175.566 175.510 -0.009 0.000 1.478 4 N CA -0.667 52.378 53.050 -0.008 0.000 0.841 4 N CB 0.166 38.645 38.487 -0.012 0.000 1.512 4 N HN -0.135 nan 8.380 nan 0.000 0.548 5 I N -0.550 120.010 120.570 -0.016 0.000 2.394 5 I HA -0.206 3.964 4.170 0.000 0.000 0.251 5 I C 1.033 177.135 176.117 -0.024 0.000 1.136 5 I CA 1.437 62.723 61.300 -0.024 0.000 1.425 5 I CB -0.098 37.880 38.000 -0.037 0.000 1.079 5 I HN 0.704 nan 8.210 nan 0.000 0.425 6 T N 0.509 115.049 114.554 -0.024 0.000 2.737 6 T HA -0.163 4.187 4.350 0.000 0.000 0.265 6 T C 1.464 176.153 174.700 -0.018 0.000 1.038 6 T CA 1.647 63.732 62.100 -0.025 0.000 1.144 6 T CB -0.256 68.596 68.868 -0.027 0.000 0.866 6 T HN 0.375 nan 8.240 nan 0.000 0.434 7 D N 1.030 121.421 120.400 -0.015 0.000 2.117 7 D HA -0.038 4.603 4.640 0.000 0.000 0.197 7 D C 2.083 178.377 176.300 -0.011 0.000 0.987 7 D CA 0.618 54.608 54.000 -0.016 0.000 0.829 7 D CB -0.482 40.309 40.800 -0.016 0.000 0.961 7 D HN 0.261 nan 8.370 nan 0.000 0.460 8 L N 0.103 121.331 121.223 0.009 0.000 2.083 8 L HA -0.152 4.188 4.340 0.000 0.000 0.209 8 L C 2.470 179.406 176.870 0.109 0.000 1.083 8 L CA 1.307 56.177 54.840 0.051 0.000 0.752 8 L CB -0.204 41.892 42.059 0.062 0.000 0.899 8 L HN 0.078 nan 8.230 nan 0.000 0.433 9 c N 0.009 118.644 118.600 0.059 0.000 2.446 9 c HA -0.052 4.518 4.570 0.000 0.000 0.277 9 c C 3.009 177.146 174.090 0.078 0.000 1.275 9 c CA 0.760 57.129 56.329 0.065 0.000 1.727 9 c CB -1.098 41.396 42.510 -0.027 0.000 2.010 9 c HN 0.693 nan 8.230 nan 0.000 0.486 10 A N -0.393 122.434 122.820 0.012 0.000 2.178 10 A HA -0.137 4.183 4.320 0.000 0.000 0.218 10 A C 1.922 179.455 177.584 -0.084 0.000 1.157 10 A CA 1.347 53.373 52.037 -0.018 0.000 0.689 10 A CB -0.594 18.391 19.000 -0.026 0.000 0.787 10 A HN 0.804 nan 8.150 nan 0.000 0.465 11 E N -1.733 118.366 120.200 -0.167 0.000 2.502 11 E HA 0.026 4.376 4.350 0.000 0.000 0.194 11 E C -0.705 175.464 176.600 -0.718 0.000 1.062 11 E CA 0.089 56.237 56.400 -0.420 0.000 0.867 11 E CB 0.060 29.446 29.700 -0.524 0.000 0.888 11 E HN 0.770 nan 8.360 nan 0.000 0.510 12 Y N -0.890 119.359 120.300 -0.086 0.000 2.621 12 Y HA 0.308 4.858 4.550 0.000 0.000 0.334 12 Y C 0.452 176.322 175.900 -0.049 0.000 1.074 12 Y CA -1.084 56.980 58.100 -0.061 0.000 1.149 12 Y CB 0.951 39.460 38.460 0.082 0.000 1.302 12 Y HN -0.062 nan 8.280 nan 0.000 0.501 13 H N 0.459 119.708 119.070 0.298 0.000 2.479 13 H HA 0.281 4.837 4.556 0.000 0.000 0.335 13 H C -0.200 175.290 175.328 0.271 0.000 1.142 13 H CA -1.188 54.982 56.048 0.204 0.000 1.234 13 H CB 1.095 30.947 29.762 0.150 0.000 1.503 13 H HN 0.681 nan 8.280 nan 0.000 0.510 14 N N -0.450 118.447 118.700 0.329 0.000 2.776 14 N HA -0.164 4.577 4.740 0.000 0.000 0.249 14 N C -0.650 175.015 175.510 0.258 0.000 1.111 14 N CA 1.081 54.294 53.050 0.273 0.000 0.711 14 N CB -0.806 37.866 38.487 0.309 0.000 1.065 14 N HN 0.744 nan 8.380 nan 0.000 0.556 15 T N -2.217 112.426 114.554 0.149 0.000 2.940 15 T HA 0.732 5.082 4.350 0.000 0.000 0.288 15 T C -0.481 174.210 174.700 -0.016 0.000 1.045 15 T CA -0.805 61.286 62.100 -0.014 0.000 1.018 15 T CB 2.738 71.553 68.868 -0.089 0.000 1.151 15 T HN 0.314 nan 8.240 nan 0.000 0.529 16 Q N 0.127 119.891 119.800 -0.060 0.000 2.545 16 Q HA 0.551 4.891 4.340 0.000 0.000 0.273 16 Q C -1.833 174.127 176.000 -0.066 0.000 0.975 16 Q CA -1.140 54.625 55.803 -0.065 0.000 0.876 16 Q CB 1.218 29.903 28.738 -0.088 0.000 1.472 16 Q HN 0.568 nan 8.270 nan 0.000 0.389 17 I N 2.185 122.695 120.570 -0.099 0.000 2.396 17 I HA 0.355 4.525 4.170 0.000 0.000 0.292 17 I C -0.253 175.769 176.117 -0.158 0.000 0.999 17 I CA -0.314 60.933 61.300 -0.089 0.000 1.310 17 I CB 1.074 39.026 38.000 -0.080 0.000 1.404 17 I HN 0.701 nan 8.210 nan 0.000 0.496 18 H N 4.037 123.048 119.070 -0.099 0.000 2.505 18 H HA 0.330 4.886 4.556 0.000 0.000 0.338 18 H C -0.633 174.610 175.328 -0.142 0.000 1.057 18 H CA -0.361 55.630 56.048 -0.095 0.000 1.202 18 H CB 1.981 31.677 29.762 -0.109 0.000 1.466 18 H HN 0.420 nan 8.280 nan 0.000 0.499 19 T N 5.370 119.904 114.554 -0.034 0.000 2.743 19 T HA 0.216 4.566 4.350 0.000 0.000 0.292 19 T C 1.385 176.030 174.700 -0.092 0.000 0.972 19 T CA -0.403 61.657 62.100 -0.066 0.000 0.967 19 T CB 0.799 69.634 68.868 -0.055 0.000 0.926 19 T HN 0.406 nan 8.240 nan 0.000 0.459 20 L N 2.271 123.393 121.223 -0.169 0.000 2.547 20 L HA 0.321 4.661 4.340 0.000 0.000 0.218 20 L C 1.049 177.847 176.870 -0.120 0.000 1.048 20 L CA -0.176 54.516 54.840 -0.246 0.000 0.859 20 L CB -0.102 41.562 42.059 -0.657 0.000 1.128 20 L HN 0.547 nan 8.230 nan 0.000 0.483 21 N N 2.039 120.695 118.700 -0.074 0.000 2.707 21 N HA -0.223 4.517 4.740 0.000 0.000 0.253 21 N C -0.679 174.850 175.510 0.030 0.000 0.998 21 N CA 1.246 54.288 53.050 -0.013 0.000 0.751 21 N CB -0.806 37.675 38.487 -0.011 0.000 0.920 21 N HN 0.457 nan 8.380 nan 0.000 0.539 22 D N -0.640 119.807 120.400 0.078 0.000 2.622 22 D HA 0.240 4.880 4.640 0.000 0.000 0.255 22 D C -0.878 175.599 176.300 0.295 0.000 1.246 22 D CA -0.698 53.403 54.000 0.168 0.000 0.795 22 D CB 1.019 41.932 40.800 0.188 0.000 1.369 22 D HN 0.181 nan 8.370 nan 0.000 0.425 23 K N 1.308 121.862 120.400 0.258 0.000 2.154 23 K HA 0.461 4.781 4.320 0.000 0.000 0.264 23 K C 0.108 176.859 176.600 0.251 0.000 1.008 23 K CA -0.620 55.802 56.287 0.225 0.000 0.937 23 K CB 0.858 33.428 32.500 0.116 0.000 1.002 23 K HN 0.396 nan 8.250 nan 0.000 0.469 24 I N 2.736 123.358 120.570 0.087 0.000 2.683 24 I HA -0.103 4.067 4.170 0.000 0.000 0.286 24 I C 0.931 177.110 176.117 0.103 0.000 1.175 24 I CA -0.050 61.138 61.300 -0.186 0.000 1.429 24 I CB 0.154 38.128 38.000 -0.044 0.000 1.371 24 I HN 0.699 nan 8.210 nan 0.000 0.569 25 F N 5.322 125.210 119.950 -0.103 0.000 2.220 25 F HA 0.014 4.541 4.527 0.000 0.000 0.290 25 F C 1.300 177.147 175.800 0.077 0.000 1.080 25 F CA 0.580 58.612 58.000 0.053 0.000 1.318 25 F CB 0.281 39.306 39.000 0.042 0.000 1.063 25 F HN 0.524 nan 8.300 nan 0.000 0.498 26 S N -1.339 114.285 115.700 -0.128 0.000 2.569 26 S HA 0.460 4.930 4.470 0.000 0.000 0.280 26 S C -1.581 172.786 174.600 -0.387 0.000 1.111 26 S CA -0.567 57.429 58.200 -0.341 0.000 0.887 26 S CB 1.870 64.958 63.200 -0.188 0.000 1.095 26 S HN 0.239 nan 8.310 nan 0.000 0.476 27 Y N 0.870 120.736 120.300 -0.723 0.000 2.373 27 Y HA 0.639 5.189 4.550 0.000 0.000 0.336 27 Y C -1.023 174.676 175.900 -0.334 0.000 0.979 27 Y CA -0.186 57.583 58.100 -0.552 0.000 1.080 27 Y CB 2.171 40.168 38.460 -0.772 0.000 1.190 27 Y HN 0.859 nan 8.280 nan 0.000 0.446 28 T N 6.333 120.393 114.554 -0.823 0.000 2.824 28 T HA 0.328 4.678 4.350 0.000 0.000 0.282 28 T C -1.457 172.807 174.700 -0.726 0.000 0.993 28 T CA -0.749 61.003 62.100 -0.581 0.000 0.967 28 T CB 1.354 70.032 68.868 -0.316 0.000 0.960 28 T HN 0.691 nan 8.240 nan 0.000 0.441 29 E N 1.687 121.616 120.200 -0.452 0.000 2.248 29 E HA 0.585 4.935 4.350 0.000 0.000 0.267 29 E C -1.339 175.182 176.600 -0.132 0.000 0.877 29 E CA -0.604 55.629 56.400 -0.278 0.000 0.759 29 E CB 1.537 31.179 29.700 -0.097 0.000 1.182 29 E HN 0.521 nan 8.360 nan 0.000 0.418 30 S N 4.535 120.179 115.700 -0.093 0.000 2.532 30 S HA 0.305 4.775 4.470 0.000 0.000 0.299 30 S C 0.229 174.811 174.600 -0.031 0.000 1.105 30 S CA -0.827 57.338 58.200 -0.058 0.000 1.018 30 S CB 1.028 64.191 63.200 -0.061 0.000 1.021 30 S HN 0.630 nan 8.310 nan 0.000 0.483 31 L N 3.139 124.350 121.223 -0.020 0.000 2.693 31 L HA 0.657 4.997 4.340 0.000 0.000 0.235 31 L C 0.625 177.489 176.870 -0.009 0.000 1.127 31 L CA -0.335 54.500 54.840 -0.009 0.000 0.914 31 L CB -0.492 41.566 42.059 -0.003 0.000 1.193 31 L HN 0.642 nan 8.230 nan 0.000 0.502 32 A N 1.452 124.264 122.820 -0.014 0.000 2.511 32 A HA 0.031 4.351 4.320 0.000 0.000 0.242 32 A C -0.243 177.335 177.584 -0.009 0.000 1.069 32 A CA -0.018 52.011 52.037 -0.012 0.000 0.763 32 A CB -0.091 18.899 19.000 -0.016 0.000 1.001 32 A HN 0.481 nan 8.150 nan 0.000 0.498 33 D N 1.249 121.646 120.400 -0.006 0.000 2.581 33 D HA 0.020 4.660 4.640 0.000 0.000 0.238 33 D C 0.743 177.040 176.300 -0.004 0.000 1.145 33 D CA 1.392 55.390 54.000 -0.004 0.000 0.866 33 D CB -0.051 40.747 40.800 -0.003 0.000 1.151 33 D HN 0.612 nan 8.370 nan 0.000 0.500 34 K N 1.742 122.141 120.400 -0.001 0.000 3.547 34 K HA -0.195 4.125 4.320 0.000 0.000 0.309 34 K C 0.220 176.819 176.600 -0.001 0.000 1.324 34 K CA 0.733 57.020 56.287 0.000 0.000 0.988 34 K CB -0.587 31.912 32.500 -0.002 0.000 1.261 34 K HN 0.424 nan 8.250 nan 0.000 0.444 35 R N 1.018 121.515 120.500 -0.006 0.000 2.668 35 R HA 0.111 4.451 4.340 0.000 0.000 0.435 35 R C -0.936 175.354 176.300 -0.015 0.000 1.059 35 R CA -0.110 55.983 56.100 -0.012 0.000 1.073 35 R CB 0.541 30.829 30.300 -0.019 0.000 1.401 35 R HN 0.188 nan 8.270 nan 0.000 0.590 36 E N 2.375 122.571 120.200 -0.007 0.000 1.791 36 E HA 0.130 4.480 4.350 0.000 0.000 0.263 36 E C 0.536 177.130 176.600 -0.009 0.000 1.213 36 E CA 0.187 56.583 56.400 -0.008 0.000 0.991 36 E CB 0.135 29.835 29.700 0.001 0.000 1.068 36 E HN 0.279 nan 8.360 nan 0.000 0.417 37 M N -0.825 118.761 119.600 -0.024 0.000 2.716 37 M HA 0.871 5.351 4.480 0.000 0.000 0.278 37 M C -1.316 174.944 176.300 -0.065 0.000 1.281 37 M CA -1.369 53.915 55.300 -0.028 0.000 0.814 37 M CB 1.913 34.499 32.600 -0.023 0.000 1.719 37 M HN 0.092 nan 8.290 nan 0.000 0.457 38 A N 1.325 124.104 122.820 -0.068 0.000 2.386 38 A HA 0.908 5.228 4.320 0.000 0.000 0.311 38 A C -1.267 176.236 177.584 -0.135 0.000 1.068 38 A CA -0.750 51.190 52.037 -0.161 0.000 0.743 38 A CB 1.240 20.204 19.000 -0.060 0.000 1.258 38 A HN 0.825 nan 8.150 nan 0.000 0.429 39 I N 3.046 123.476 120.570 -0.234 0.000 2.466 39 I HA 0.447 4.617 4.170 0.000 0.000 0.289 39 I C -0.536 175.485 176.117 -0.160 0.000 1.026 39 I CA -0.526 60.691 61.300 -0.138 0.000 1.078 39 I CB 1.811 39.732 38.000 -0.133 0.000 1.249 39 I HN 0.735 nan 8.210 nan 0.000 0.429 40 I N 1.832 122.389 120.570 -0.022 0.000 2.797 40 I HA 0.772 4.942 4.170 0.000 0.000 0.307 40 I C -0.547 175.582 176.117 0.020 0.000 1.033 40 I CA -0.342 60.941 61.300 -0.028 0.000 1.071 40 I CB 2.383 40.386 38.000 0.005 0.000 1.255 40 I HN 0.330 nan 8.210 nan 0.000 0.445 41 T N 3.075 117.589 114.554 -0.067 0.000 2.903 41 T HA 0.644 4.994 4.350 0.000 0.000 0.299 41 T C -1.064 173.600 174.700 -0.059 0.000 1.093 41 T CA -0.248 61.882 62.100 0.050 0.000 1.002 41 T CB 1.262 70.197 68.868 0.112 0.000 1.127 41 T HN 0.413 nan 8.240 nan 0.000 0.488 42 F N 0.954 121.047 119.950 0.239 0.000 2.557 42 F HA 0.529 5.056 4.527 0.000 0.000 0.336 42 F C 1.654 177.494 175.800 0.067 0.000 1.058 42 F CA -0.973 57.161 58.000 0.222 0.000 0.988 42 F CB 1.243 40.361 39.000 0.196 0.000 1.275 42 F HN 0.482 nan 8.300 nan 0.000 0.488 43 K N 0.712 121.211 120.400 0.166 0.000 2.152 43 K HA -0.230 4.090 4.320 0.000 0.000 0.206 43 K C 1.242 177.727 176.600 -0.193 0.000 1.048 43 K CA 2.064 58.198 56.287 -0.256 0.000 0.933 43 K CB -0.344 32.079 32.500 -0.128 0.000 0.721 43 K HN 0.769 nan 8.250 nan 0.000 0.447 44 N N -1.777 116.916 118.700 -0.011 0.000 2.521 44 N HA 0.003 4.743 4.740 0.000 0.000 0.188 44 N C 0.959 176.461 175.510 -0.012 0.000 1.146 44 N CA 0.664 53.707 53.050 -0.012 0.000 0.893 44 N CB 0.659 39.165 38.487 0.032 0.000 0.975 44 N HN 0.225 nan 8.380 nan 0.000 0.451 45 G N -0.647 108.148 108.800 -0.009 0.000 2.232 45 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 45 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 45 G C 0.300 175.210 174.900 0.015 0.000 0.996 45 G CA -0.133 44.962 45.100 -0.008 0.000 0.626 45 G HN 0.743 nan 8.290 nan 0.000 0.509 46 A N 0.769 123.629 122.820 0.067 0.000 2.566 46 A HA 0.524 4.844 4.320 0.000 0.000 0.245 46 A C 0.662 178.199 177.584 -0.079 0.000 1.056 46 A CA 1.764 53.792 52.037 -0.016 0.000 0.757 46 A CB 0.072 19.155 19.000 0.139 0.000 0.979 46 A HN 0.931 nan 8.150 nan 0.000 0.508 47 T N 2.606 116.879 114.554 -0.470 0.000 2.829 47 T HA 0.690 5.040 4.350 0.000 0.000 0.280 47 T C -0.822 173.361 174.700 -0.862 0.000 0.999 47 T CA 0.042 61.892 62.100 -0.416 0.000 0.983 47 T CB 0.626 69.349 68.868 -0.243 0.000 0.968 47 T HN 0.394 nan 8.240 nan 0.000 0.446 48 F N 1.312 121.282 119.950 0.033 0.000 2.599 48 F HA 0.567 5.094 4.527 0.000 0.000 0.311 48 F C 0.014 175.831 175.800 0.029 0.000 1.076 48 F CA -1.152 56.876 58.000 0.047 0.000 0.937 48 F CB 2.122 41.183 39.000 0.101 0.000 1.282 48 F HN 0.509 nan 8.300 nan 0.000 0.460 49 Q N 0.061 119.990 119.800 0.215 0.000 2.433 49 Q HA 0.855 5.195 4.340 0.000 0.000 0.279 49 Q C -2.041 174.049 176.000 0.150 0.000 1.105 49 Q CA -1.163 54.714 55.803 0.124 0.000 0.815 49 Q CB 2.628 31.407 28.738 0.069 0.000 1.403 49 Q HN 0.430 nan 8.270 nan 0.000 0.435 50 V N 1.959 121.932 119.914 0.097 0.000 2.347 50 V HA 0.208 4.328 4.120 0.000 0.000 0.280 50 V C -0.204 175.928 176.094 0.064 0.000 1.021 50 V CA -0.570 61.786 62.300 0.095 0.000 0.847 50 V CB 1.082 32.947 31.823 0.069 0.000 0.990 50 V HN 0.777 nan 8.190 nan 0.000 0.444 51 E N 2.592 122.839 120.200 0.079 0.000 2.437 51 E HA 0.112 4.462 4.350 0.000 0.000 0.263 51 E C -0.314 176.296 176.600 0.017 0.000 1.030 51 E CA -0.207 56.225 56.400 0.054 0.000 0.934 51 E CB 1.062 30.803 29.700 0.068 0.000 0.943 51 E HN 0.452 nan 8.360 nan 0.000 0.444 52 V N 4.824 124.760 119.914 0.037 0.000 2.655 52 V HA 0.021 4.141 4.120 0.000 0.000 0.300 52 V C -1.773 174.371 176.094 0.084 0.000 1.044 52 V CA -1.036 61.285 62.300 0.036 0.000 1.095 52 V CB 0.435 32.279 31.823 0.035 0.000 0.952 52 V HN 0.649 nan 8.190 nan 0.000 0.485 53 P HA 0.458 nan 4.420 nan 0.000 0.274 53 P C 0.077 177.532 177.300 0.259 0.000 1.264 53 P CA 0.191 63.391 63.100 0.166 0.000 0.795 53 P CB 0.445 32.191 31.700 0.076 0.000 1.064 54 G N -1.936 107.064 108.800 0.333 0.000 2.451 54 G HA2 0.242 4.202 3.960 0.000 0.000 0.292 54 G HA3 0.242 4.202 3.960 0.000 0.000 0.292 54 G C 0.178 175.073 174.900 -0.008 0.000 1.427 54 G CA -0.342 44.792 45.100 0.057 0.000 0.792 54 G HN 0.202 nan 8.290 nan 0.000 0.498 55 S N -0.636 115.030 115.700 -0.058 0.000 2.515 55 S HA -0.090 4.380 4.470 0.000 0.000 0.231 55 S C 2.044 176.582 174.600 -0.104 0.000 0.987 55 S CA 1.319 59.489 58.200 -0.051 0.000 0.936 55 S CB -0.006 63.173 63.200 -0.035 0.000 0.766 55 S HN 0.617 nan 8.310 nan 0.000 0.528 56 Q N 1.183 120.843 119.800 -0.235 0.000 2.170 56 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 56 Q C -0.398 175.450 176.000 -0.254 0.000 0.976 56 Q CA 1.163 56.790 55.803 -0.293 0.000 0.858 56 Q CB -0.070 28.391 28.738 -0.462 0.000 0.907 56 Q HN 0.654 nan 8.270 nan 0.000 0.433 57 H N 1.571 120.621 119.070 -0.033 0.000 2.782 57 H HA 0.226 4.782 4.556 0.000 0.000 0.285 57 H C 0.221 175.545 175.328 -0.007 0.000 1.093 57 H CA -0.612 55.423 56.048 -0.022 0.000 1.410 57 H CB 0.259 30.009 29.762 -0.020 0.000 1.439 57 H HN 0.257 nan 8.280 nan 0.000 0.469 58 I N -0.620 120.008 120.570 0.097 0.000 3.246 58 I HA -0.049 4.121 4.170 0.000 0.000 0.280 58 I C 0.760 176.918 176.117 0.069 0.000 1.239 58 I CA -0.455 60.882 61.300 0.062 0.000 1.336 58 I CB 0.742 38.770 38.000 0.048 0.000 1.383 58 I HN 0.487 nan 8.210 nan 0.000 0.617 59 D N 1.642 122.070 120.400 0.048 0.000 2.158 59 D HA -0.171 4.469 4.640 0.000 0.000 0.197 59 D C 2.330 178.654 176.300 0.039 0.000 0.995 59 D CA 2.098 56.122 54.000 0.041 0.000 0.846 59 D CB -0.159 40.659 40.800 0.030 0.000 0.941 59 D HN 0.796 nan 8.370 nan 0.000 0.456 60 S N 0.286 116.010 115.700 0.040 0.000 2.402 60 S HA -0.172 4.298 4.470 0.000 0.000 0.229 60 S C 1.945 176.569 174.600 0.041 0.000 1.021 60 S CA 0.717 58.940 58.200 0.038 0.000 0.974 60 S CB -0.330 62.894 63.200 0.039 0.000 0.800 60 S HN 0.265 nan 8.310 nan 0.000 0.484 61 Q N 1.126 120.959 119.800 0.056 0.000 2.119 61 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 61 Q C 2.051 178.054 176.000 0.005 0.000 0.972 61 Q CA 1.080 56.915 55.803 0.053 0.000 0.847 61 Q CB -0.084 28.723 28.738 0.114 0.000 0.903 61 Q HN 0.590 nan 8.270 nan 0.000 0.433 62 K N 0.010 120.424 120.400 0.023 0.000 2.148 62 K HA -0.134 4.186 4.320 0.000 0.000 0.204 62 K C 1.908 178.503 176.600 -0.008 0.000 1.050 62 K CA 0.884 57.167 56.287 -0.007 0.000 0.942 62 K CB 0.123 32.640 32.500 0.028 0.000 0.724 62 K HN -0.090 nan 8.250 nan 0.000 0.446 63 K N 0.819 121.223 120.400 0.007 0.000 2.062 63 K HA -0.015 4.305 4.320 0.000 0.000 0.205 63 K C 1.901 178.504 176.600 0.006 0.000 1.051 63 K CA 1.239 57.531 56.287 0.008 0.000 0.941 63 K CB -0.350 32.159 32.500 0.014 0.000 0.719 63 K HN 0.133 nan 8.250 nan 0.000 0.440 64 A N 0.461 123.285 122.820 0.007 0.000 1.969 64 A HA -0.090 4.230 4.320 0.000 0.000 0.218 64 A C 2.156 179.740 177.584 0.000 0.000 1.169 64 A CA 1.187 53.229 52.037 0.009 0.000 0.635 64 A CB -0.587 18.424 19.000 0.019 0.000 0.810 64 A HN 0.218 nan 8.150 nan 0.000 0.445 65 I N -0.435 120.120 120.570 -0.025 0.000 2.252 65 I HA -0.188 3.982 4.170 0.000 0.000 0.245 65 I C 2.401 178.513 176.117 -0.009 0.000 1.102 65 I CA 1.088 62.365 61.300 -0.038 0.000 1.385 65 I CB -0.220 37.711 38.000 -0.115 0.000 1.064 65 I HN 0.286 nan 8.210 nan 0.000 0.414 66 E N 0.522 120.718 120.200 -0.006 0.000 2.072 66 E HA -0.236 4.114 4.350 0.000 0.000 0.191 66 E C 2.137 178.747 176.600 0.016 0.000 0.985 66 E CA 0.951 57.356 56.400 0.008 0.000 0.801 66 E CB -0.394 29.311 29.700 0.008 0.000 0.750 66 E HN 0.426 nan 8.360 nan 0.000 0.452 67 R N 0.336 120.843 120.500 0.013 0.000 2.091 67 R HA -0.159 4.181 4.340 0.000 0.000 0.238 67 R C 2.333 178.645 176.300 0.020 0.000 1.136 67 R CA 1.784 57.892 56.100 0.014 0.000 0.959 67 R CB -0.225 30.082 30.300 0.012 0.000 0.856 67 R HN 0.061 nan 8.270 nan 0.000 0.437 68 M N 1.267 120.882 119.600 0.024 0.000 2.108 68 M HA -0.141 4.339 4.480 0.000 0.000 0.261 68 M C 1.685 178.017 176.300 0.055 0.000 1.066 68 M CA 1.833 57.154 55.300 0.035 0.000 1.107 68 M CB -0.053 32.569 32.600 0.037 0.000 1.356 68 M HN 0.040 nan 8.290 nan 0.000 0.406 69 K N -0.255 120.183 120.400 0.062 0.000 2.097 69 K HA -0.166 4.154 4.320 0.000 0.000 0.206 69 K C 1.594 178.244 176.600 0.084 0.000 1.049 69 K CA 1.508 57.856 56.287 0.103 0.000 0.933 69 K CB -0.340 32.218 32.500 0.095 0.000 0.717 69 K HN 0.393 nan 8.250 nan 0.000 0.442 70 D N 0.039 120.463 120.400 0.041 0.000 2.097 70 D HA -0.106 4.534 4.640 0.000 0.000 0.197 70 D C 1.865 178.159 176.300 -0.010 0.000 0.984 70 D CA 1.289 55.294 54.000 0.009 0.000 0.826 70 D CB -0.418 40.386 40.800 0.006 0.000 0.973 70 D HN 0.094 nan 8.370 nan 0.000 0.460 71 T N 1.165 115.723 114.554 0.007 0.000 2.684 71 T HA -0.085 4.265 4.350 0.000 0.000 0.267 71 T C 2.182 176.885 174.700 0.004 0.000 1.036 71 T CA 0.666 62.769 62.100 0.004 0.000 1.148 71 T CB -0.288 68.589 68.868 0.015 0.000 0.863 71 T HN 0.121 nan 8.240 nan 0.000 0.436 72 L N 0.377 121.620 121.223 0.035 0.000 2.056 72 L HA -0.047 4.293 4.340 0.000 0.000 0.207 72 L C 2.866 179.692 176.870 -0.073 0.000 1.078 72 L CA 1.269 56.145 54.840 0.060 0.000 0.749 72 L CB -0.544 41.622 42.059 0.177 0.000 0.901 72 L HN 0.176 nan 8.230 nan 0.000 0.433 73 R N 1.097 121.460 120.500 -0.228 0.000 2.080 73 R HA -0.199 4.141 4.340 0.000 0.000 0.236 73 R C 2.309 178.458 176.300 -0.251 0.000 1.137 73 R CA 2.141 57.911 56.100 -0.550 0.000 0.943 73 R CB -0.287 29.748 30.300 -0.442 0.000 0.846 73 R HN 0.339 nan 8.270 nan 0.000 0.431 74 I N 0.154 120.643 120.570 -0.135 0.000 2.439 74 I HA 0.009 4.179 4.170 0.000 0.000 0.251 74 I C 2.445 178.512 176.117 -0.082 0.000 1.139 74 I CA 1.329 62.571 61.300 -0.096 0.000 1.438 74 I CB -0.693 37.268 38.000 -0.065 0.000 1.085 74 I HN 0.106 nan 8.210 nan 0.000 0.427 75 A N 0.596 123.385 122.820 -0.051 0.000 1.902 75 A HA -0.239 4.081 4.320 0.000 0.000 0.217 75 A C 2.431 179.986 177.584 -0.048 0.000 1.181 75 A CA 1.874 53.895 52.037 -0.027 0.000 0.623 75 A CB -1.239 17.771 19.000 0.017 0.000 0.818 75 A HN 0.575 nan 8.150 nan 0.000 0.443 76 Y N 0.077 120.302 120.300 -0.125 0.000 2.114 76 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 76 Y C 1.919 177.747 175.900 -0.120 0.000 1.143 76 Y CA 1.639 59.662 58.100 -0.129 0.000 1.135 76 Y CB -0.389 37.965 38.460 -0.177 0.000 0.980 76 Y HN 0.174 nan 8.280 nan 0.000 0.499 77 L N 0.292 121.291 121.223 -0.373 0.000 2.127 77 L HA -0.170 4.170 4.340 0.000 0.000 0.211 77 L C 2.490 179.187 176.870 -0.289 0.000 1.089 77 L CA 2.489 57.115 54.840 -0.356 0.000 0.757 77 L CB -1.760 40.203 42.059 -0.160 0.000 0.899 77 L HN 0.596 nan 8.230 nan 0.000 0.434 78 T N -4.820 109.608 114.554 -0.210 0.000 3.107 78 T HA 0.082 4.432 4.350 0.000 0.000 0.249 78 T C 0.655 175.271 174.700 -0.140 0.000 1.096 78 T CA 0.067 62.080 62.100 -0.145 0.000 1.012 78 T CB -0.188 68.626 68.868 -0.089 0.000 0.977 78 T HN 0.395 nan 8.240 nan 0.000 0.527 79 E N 0.451 120.535 120.200 -0.193 0.000 2.389 79 E HA -0.154 4.196 4.350 0.000 0.000 0.243 79 E C 0.156 176.726 176.600 -0.050 0.000 1.154 79 E CA 0.023 56.343 56.400 -0.133 0.000 0.723 79 E CB -2.058 27.572 29.700 -0.117 0.000 1.261 79 E HN 0.835 nan 8.360 nan 0.000 0.390 80 A N 1.049 123.847 122.820 -0.036 0.000 2.388 80 A HA 0.363 4.683 4.320 0.000 0.000 0.257 80 A C 0.297 177.904 177.584 0.040 0.000 1.095 80 A CA -0.172 51.864 52.037 -0.001 0.000 0.791 80 A CB 0.646 19.644 19.000 -0.003 0.000 1.029 80 A HN 0.082 nan 8.150 nan 0.000 0.489 81 K N 1.103 121.529 120.400 0.044 0.000 2.349 81 K HA 0.312 4.632 4.320 0.000 0.000 0.289 81 K C -0.250 176.396 176.600 0.077 0.000 1.064 81 K CA 0.123 56.452 56.287 0.070 0.000 0.947 81 K CB 0.833 33.361 32.500 0.047 0.000 1.007 81 K HN 0.599 nan 8.250 nan 0.000 0.478 82 V N 2.995 122.987 119.914 0.130 0.000 2.465 82 V HA 0.228 4.348 4.120 0.000 0.000 0.279 82 V C 0.902 177.018 176.094 0.036 0.000 1.045 82 V CA -0.017 62.346 62.300 0.105 0.000 0.938 82 V CB 1.603 33.543 31.823 0.196 0.000 0.986 82 V HN 0.959 nan 8.190 nan 0.000 0.467 83 E N 4.831 125.031 120.200 -0.000 0.000 2.035 83 E HA 0.166 4.516 4.350 0.000 0.000 0.191 83 E C 0.281 176.841 176.600 -0.066 0.000 0.966 83 E CA 0.467 56.850 56.400 -0.029 0.000 0.823 83 E CB 0.373 30.061 29.700 -0.020 0.000 0.791 83 E HN 0.785 nan 8.360 nan 0.000 0.459 84 K N 0.228 120.588 120.400 -0.066 0.000 2.395 84 K HA 0.529 4.849 4.320 0.000 0.000 0.247 84 K C -1.025 175.510 176.600 -0.108 0.000 0.973 84 K CA -0.620 55.615 56.287 -0.087 0.000 0.828 84 K CB 2.303 34.764 32.500 -0.064 0.000 1.272 84 K HN 0.062 nan 8.250 nan 0.000 0.439 85 L N 1.309 122.451 121.223 -0.136 0.000 2.385 85 L HA 0.436 4.776 4.340 0.000 0.000 0.273 85 L C -0.949 175.845 176.870 -0.125 0.000 0.990 85 L CA -1.046 53.686 54.840 -0.179 0.000 0.821 85 L CB 2.022 43.851 42.059 -0.383 0.000 1.279 85 L HN 0.723 nan 8.230 nan 0.000 0.412 86 c N 5.335 123.843 118.600 -0.153 0.000 2.273 86 c HA 0.780 5.351 4.570 0.000 0.000 0.328 86 c C 0.064 174.001 174.090 -0.255 0.000 1.275 86 c CA -0.382 55.840 56.329 -0.177 0.000 1.704 86 c CB 0.090 42.475 42.510 -0.207 0.000 2.326 86 c HN 0.593 nan 8.230 nan 0.000 0.517 87 V N 3.951 123.755 119.914 -0.183 0.000 3.001 87 V HA 0.710 4.830 4.120 0.000 0.000 0.314 87 V C -0.897 175.079 176.094 -0.195 0.000 1.099 87 V CA -0.877 61.333 62.300 -0.150 0.000 0.989 87 V CB 1.723 33.638 31.823 0.152 0.000 1.040 87 V HN 0.898 nan 8.190 nan 0.000 0.434 88 W N 3.657 125.007 121.300 0.084 0.000 2.332 88 W HA 0.363 5.023 4.660 0.000 0.000 0.306 88 W C 0.621 177.181 176.519 0.068 0.000 1.149 88 W CA -0.298 57.088 57.345 0.069 0.000 1.271 88 W CB 1.299 30.802 29.460 0.071 0.000 1.243 88 W HN 0.995 nan 8.180 nan 0.000 0.459 89 N N 1.548 120.350 118.700 0.170 0.000 2.322 89 N HA -0.157 4.583 4.740 0.000 0.000 0.194 89 N C 0.519 176.129 175.510 0.167 0.000 1.126 89 N CA 0.204 53.244 53.050 -0.017 0.000 0.845 89 N CB -0.523 37.853 38.487 -0.185 0.000 0.976 89 N HN 0.305 nan 8.380 nan 0.000 0.475 90 N N -0.225 118.606 118.700 0.219 0.000 2.336 90 N HA 0.041 4.781 4.740 0.000 0.000 0.189 90 N C -0.317 175.290 175.510 0.162 0.000 1.113 90 N CA 0.173 53.324 53.050 0.168 0.000 0.858 90 N CB 0.274 38.843 38.487 0.136 0.000 0.970 90 N HN 0.114 nan 8.380 nan 0.000 0.471 91 K N -0.696 119.839 120.400 0.226 0.000 2.350 91 K HA 0.575 4.895 4.320 0.000 0.000 0.241 91 K C -1.079 175.630 176.600 0.182 0.000 0.994 91 K CA -0.529 55.863 56.287 0.174 0.000 0.839 91 K CB 2.007 34.608 32.500 0.168 0.000 1.244 91 K HN -0.146 nan 8.250 nan 0.000 0.443 92 T N 2.793 117.390 114.554 0.072 0.000 2.949 92 T HA 0.353 4.703 4.350 0.000 0.000 0.300 92 T C -2.473 172.202 174.700 -0.042 0.000 0.988 92 T CA -1.300 60.783 62.100 -0.027 0.000 0.993 92 T CB 1.216 70.059 68.868 -0.042 0.000 0.984 92 T HN 0.473 nan 8.240 nan 0.000 0.442 93 P HA 0.224 nan 4.420 nan 0.000 0.272 93 P C -0.412 176.871 177.300 -0.029 0.000 1.240 93 P CA -0.487 62.509 63.100 -0.174 0.000 0.791 93 P CB 0.481 32.070 31.700 -0.186 0.000 0.978 94 H N -0.522 118.560 119.070 0.019 0.000 3.034 94 H HA 0.253 4.809 4.556 0.000 0.000 0.324 94 H C 0.558 176.042 175.328 0.261 0.000 1.015 94 H CA -0.535 55.613 56.048 0.166 0.000 1.429 94 H CB 0.294 30.182 29.762 0.209 0.000 1.429 94 H HN 0.498 nan 8.280 nan 0.000 0.585 95 A N 4.687 127.768 122.820 0.434 0.000 2.328 95 A HA 0.283 4.604 4.320 0.000 0.000 0.284 95 A C 0.216 178.032 177.584 0.386 0.000 1.160 95 A CA -0.637 51.652 52.037 0.420 0.000 0.818 95 A CB 0.085 19.373 19.000 0.481 0.000 1.087 95 A HN 0.700 nan 8.150 nan 0.000 0.504 96 I N 2.429 123.158 120.570 0.265 0.000 2.533 96 I HA 0.176 4.346 4.170 0.000 0.000 0.284 96 I C 1.286 177.384 176.117 -0.033 0.000 1.109 96 I CA 0.196 61.543 61.300 0.077 0.000 1.412 96 I CB 1.424 39.466 38.000 0.070 0.000 1.396 96 I HN 0.797 nan 8.210 nan 0.000 0.543 97 A N 5.417 128.001 122.820 -0.394 0.000 1.993 97 A HA 0.712 5.032 4.320 0.000 0.000 0.207 97 A C 0.803 178.204 177.584 -0.304 0.000 1.224 97 A CA 0.690 52.337 52.037 -0.651 0.000 0.749 97 A CB 0.295 18.406 19.000 -1.482 0.000 0.884 97 A HN 0.736 nan 8.150 nan 0.000 0.467 98 A N -1.024 121.653 122.820 -0.237 0.000 2.606 98 A HA 0.705 5.025 4.320 0.000 0.000 0.293 98 A C -1.289 176.232 177.584 -0.105 0.000 1.082 98 A CA -0.271 51.686 52.037 -0.134 0.000 0.685 98 A CB 0.808 19.735 19.000 -0.122 0.000 1.284 98 A HN 0.655 nan 8.150 nan 0.000 0.408 99 I N 0.850 121.382 120.570 -0.063 0.000 2.769 99 I HA 0.698 4.868 4.170 0.000 0.000 0.298 99 I C -0.476 175.622 176.117 -0.031 0.000 1.128 99 I CA -0.358 60.913 61.300 -0.047 0.000 1.031 99 I CB 2.331 40.320 38.000 -0.018 0.000 1.235 99 I HN 0.919 nan 8.210 nan 0.000 0.423 100 S N 7.122 122.805 115.700 -0.029 0.000 2.526 100 S HA 0.756 5.226 4.470 0.000 0.000 0.293 100 S C -0.956 173.640 174.600 -0.007 0.000 1.092 100 S CA -0.860 57.329 58.200 -0.019 0.000 0.980 100 S CB 1.892 65.077 63.200 -0.025 0.000 1.048 100 S HN 0.604 nan 8.310 nan 0.000 0.483 101 M N 2.388 121.988 119.600 -0.000 0.000 2.259 101 M HA 0.722 5.202 4.480 0.000 0.000 0.304 101 M C -0.874 175.429 176.300 0.004 0.000 1.019 101 M CA -0.617 54.688 55.300 0.009 0.000 0.922 101 M CB 2.419 35.028 32.600 0.014 0.000 1.600 101 M HN 0.944 nan 8.290 nan 0.000 0.433 102 A N 2.700 125.523 122.820 0.005 0.000 2.408 102 A HA 0.692 5.012 4.320 0.000 0.000 0.295 102 A C -0.810 176.777 177.584 0.006 0.000 1.040 102 A CA -0.966 51.072 52.037 0.002 0.000 0.707 102 A CB 0.873 19.872 19.000 -0.002 0.000 1.235 102 A HN 0.935 nan 8.150 nan 0.000 0.418 103 N N 0.000 118.703 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.488 38.487 0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667