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 2qhz_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 Q N 1.050 120.857 119.800 0.011 0.000 2.316 2 Q HA 0.731 5.070 4.340 -0.002 0.000 0.264 2 Q C -1.296 174.710 176.000 0.010 0.000 0.987 2 Q CA -0.677 55.131 55.803 0.008 0.000 0.852 2 Q CB 1.209 29.956 28.738 0.015 0.000 1.287 2 Q HN 0.427 nan 8.270 nan 0.000 0.448 3 I N 3.762 124.332 120.570 -0.000 0.000 2.382 3 I HA 0.249 4.418 4.170 -0.002 0.000 0.286 3 I C 0.318 176.428 176.117 -0.012 0.000 1.002 3 I CA -0.641 60.659 61.300 0.001 0.000 1.135 3 I CB 1.854 39.848 38.000 -0.009 0.000 1.288 3 I HN 0.702 nan 8.210 nan 0.000 0.448 4 T N 3.538 118.092 114.554 0.001 0.000 2.816 4 T HA 0.460 4.809 4.350 -0.002 0.000 0.282 4 T C 0.453 175.103 174.700 -0.082 0.000 0.993 4 T CA -0.529 61.534 62.100 -0.062 0.000 0.994 4 T CB 1.230 70.080 68.868 -0.030 0.000 1.025 4 T HN 0.471 nan 8.240 nan 0.000 0.529 5 L N 0.010 121.103 121.223 -0.217 0.000 2.965 5 L HA 0.328 4.667 4.340 -0.002 0.000 0.254 5 L C 1.210 177.996 176.870 -0.140 0.000 1.220 5 L CA -0.602 54.141 54.840 -0.161 0.000 1.023 5 L CB -0.270 41.680 42.059 -0.183 0.000 1.355 5 L HN 0.778 nan 8.230 nan 0.000 0.545 6 W N 1.828 123.120 121.300 -0.013 0.000 2.342 6 W HA -0.154 4.505 4.660 -0.002 0.000 0.297 6 W C 1.429 177.940 176.519 -0.013 0.000 1.213 6 W CA 0.657 57.994 57.345 -0.013 0.000 1.251 6 W CB 0.129 29.583 29.460 -0.010 0.000 1.136 6 W HN 0.154 nan 8.180 nan 0.000 0.526 7 K N -0.275 120.251 120.400 0.211 0.000 2.378 7 K HA 0.555 4.874 4.320 -0.002 0.000 0.244 7 K C -0.378 176.257 176.600 0.057 0.000 1.039 7 K CA -1.038 55.318 56.287 0.115 0.000 0.863 7 K CB 0.893 33.453 32.500 0.100 0.000 1.326 7 K HN -0.273 nan 8.250 nan 0.000 0.460 8 R N 1.283 121.805 120.500 0.036 0.000 2.538 8 R HA 0.060 4.399 4.340 -0.002 0.000 0.282 8 R C -1.875 174.432 176.300 0.011 0.000 1.009 8 R CA -1.157 54.952 56.100 0.014 0.000 1.063 8 R CB -0.019 30.286 30.300 0.009 0.000 0.945 8 R HN 0.477 nan 8.270 nan 0.000 0.414 9 P HA 0.036 nan 4.420 nan 0.000 0.230 9 P C -0.729 176.567 177.300 -0.006 0.000 1.791 9 P CA 0.203 63.300 63.100 -0.005 0.000 1.020 9 P CB 0.066 31.756 31.700 -0.017 0.000 1.977 10 L N 2.470 123.693 121.223 0.000 0.000 2.305 10 L HA 0.385 4.724 4.340 -0.002 0.000 0.281 10 L C 0.940 177.809 176.870 -0.002 0.000 1.085 10 L CA -0.623 54.216 54.840 -0.002 0.000 0.813 10 L CB 1.268 43.328 42.059 0.002 0.000 1.157 10 L HN 0.096 nan 8.230 nan 0.000 0.436 11 V N -0.514 119.396 119.914 -0.005 0.000 3.102 11 V HA 0.586 4.705 4.120 -0.002 0.000 0.312 11 V C -0.041 176.051 176.094 -0.003 0.000 1.135 11 V CA -0.703 61.595 62.300 -0.004 0.000 1.022 11 V CB 1.917 33.733 31.823 -0.012 0.000 1.056 11 V HN 0.613 nan 8.190 nan 0.000 0.436 12 T N 4.293 118.849 114.554 0.002 0.000 2.794 12 T HA 0.634 4.983 4.350 -0.002 0.000 0.296 12 T C 0.029 174.732 174.700 0.004 0.000 0.949 12 T CA 0.208 62.309 62.100 0.003 0.000 1.101 12 T CB 0.175 69.047 68.868 0.007 0.000 0.905 12 T HN 0.917 nan 8.240 nan 0.000 0.516 13 I N 0.477 121.047 120.570 0.001 0.000 2.797 13 I HA 0.815 4.984 4.170 -0.002 0.000 0.307 13 I C -0.405 175.712 176.117 -0.001 0.000 1.033 13 I CA -1.481 59.820 61.300 0.002 0.000 1.071 13 I CB 2.173 40.172 38.000 -0.003 0.000 1.255 13 I HN 0.397 nan 8.210 nan 0.000 0.445 14 R N 4.360 124.860 120.500 0.000 0.000 2.561 14 R HA 0.706 5.045 4.340 -0.002 0.000 0.297 14 R C -1.806 174.488 176.300 -0.010 0.000 0.969 14 R CA -0.726 55.371 56.100 -0.005 0.000 0.879 14 R CB 2.103 32.403 30.300 -0.000 0.000 1.178 14 R HN 0.919 nan 8.270 nan 0.000 0.445 15 I N 5.458 126.016 120.570 -0.020 0.000 2.476 15 I HA 0.451 4.620 4.170 -0.002 0.000 0.281 15 I C 0.405 176.501 176.117 -0.035 0.000 1.040 15 I CA 0.408 61.689 61.300 -0.030 0.000 1.094 15 I CB 1.129 39.102 38.000 -0.045 0.000 1.219 15 I HN 0.950 nan 8.210 nan 0.000 0.450 16 G N 5.195 113.978 108.800 -0.028 0.000 2.622 16 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.307 16 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.307 16 G C 0.754 175.642 174.900 -0.020 0.000 1.226 16 G CA 0.250 45.335 45.100 -0.025 0.000 0.997 16 G HN 1.256 nan 8.290 nan 0.000 0.551 17 G N 0.071 108.858 108.800 -0.022 0.000 3.383 17 G HA2 0.466 4.425 3.960 -0.002 0.000 0.251 17 G HA3 0.466 4.425 3.960 -0.002 0.000 0.251 17 G C 0.399 175.288 174.900 -0.019 0.000 1.203 17 G CA 0.656 45.745 45.100 -0.017 0.000 0.852 17 G HN 0.586 nan 8.290 nan 0.000 0.531 18 Q N 0.318 120.104 119.800 -0.023 0.000 2.330 18 Q HA 0.478 4.817 4.340 -0.002 0.000 0.269 18 Q C -1.358 174.630 176.000 -0.019 0.000 1.022 18 Q CA -0.651 55.138 55.803 -0.023 0.000 0.796 18 Q CB 2.786 31.505 28.738 -0.033 0.000 1.271 18 Q HN 0.040 nan 8.270 nan 0.000 0.450 19 L N 2.482 123.696 121.223 -0.014 0.000 2.307 19 L HA 0.488 4.827 4.340 -0.002 0.000 0.284 19 L C -0.230 176.633 176.870 -0.012 0.000 1.023 19 L CA 0.045 54.879 54.840 -0.010 0.000 0.810 19 L CB 1.327 43.382 42.059 -0.006 0.000 1.231 19 L HN 0.407 nan 8.230 nan 0.000 0.423 20 K N 1.895 122.288 120.400 -0.011 0.000 2.482 20 K HA 0.562 4.881 4.320 -0.002 0.000 0.257 20 K C -1.169 175.426 176.600 -0.008 0.000 0.969 20 K CA -0.985 55.295 56.287 -0.012 0.000 0.842 20 K CB 2.116 34.606 32.500 -0.016 0.000 1.359 20 K HN 0.276 nan 8.250 nan 0.000 0.441 21 E N 1.010 121.206 120.200 -0.008 0.000 2.197 21 E HA 0.529 4.878 4.350 -0.002 0.000 0.281 21 E C -1.038 175.557 176.600 -0.008 0.000 0.995 21 E CA -0.485 55.912 56.400 -0.006 0.000 0.808 21 E CB 1.821 31.519 29.700 -0.004 0.000 1.093 21 E HN 0.642 nan 8.360 nan 0.000 0.394 22 A N 3.516 126.331 122.820 -0.008 0.000 2.475 22 A HA 0.564 4.883 4.320 -0.002 0.000 0.301 22 A C -0.746 176.832 177.584 -0.011 0.000 1.059 22 A CA -0.725 51.306 52.037 -0.010 0.000 0.710 22 A CB 0.986 19.980 19.000 -0.011 0.000 1.288 22 A HN 0.554 nan 8.150 nan 0.000 0.408 23 L N 1.997 123.213 121.223 -0.012 0.000 2.331 23 L HA 0.254 4.593 4.340 -0.002 0.000 0.278 23 L C -0.447 176.413 176.870 -0.017 0.000 1.106 23 L CA -0.271 54.561 54.840 -0.014 0.000 0.824 23 L CB 0.788 42.838 42.059 -0.015 0.000 1.142 23 L HN 0.587 nan 8.230 nan 0.000 0.443 24 L N 4.055 125.266 121.223 -0.020 0.000 2.407 24 L HA 0.163 4.502 4.340 -0.002 0.000 0.282 24 L C -0.243 176.614 176.870 -0.023 0.000 1.110 24 L CA 0.080 54.905 54.840 -0.024 0.000 0.863 24 L CB 0.132 42.173 42.059 -0.030 0.000 1.207 24 L HN 0.518 nan 8.230 nan 0.000 0.454 25 D N 1.924 122.312 120.400 -0.021 0.000 2.446 25 D HA 0.098 4.737 4.640 -0.002 0.000 0.251 25 D C 1.235 177.523 176.300 -0.019 0.000 1.137 25 D CA -0.374 53.613 54.000 -0.021 0.000 0.890 25 D CB 1.412 42.200 40.800 -0.021 0.000 1.071 25 D HN 0.557 nan 8.370 nan 0.000 0.528 26 T N -0.330 114.213 114.554 -0.019 0.000 3.007 26 T HA -0.005 4.344 4.350 -0.002 0.000 0.270 26 T C 1.713 176.405 174.700 -0.014 0.000 1.107 26 T CA 0.774 62.866 62.100 -0.014 0.000 1.118 26 T CB 0.038 68.900 68.868 -0.011 0.000 0.889 26 T HN 0.289 nan 8.240 nan 0.000 0.506 27 G N 0.618 109.406 108.800 -0.021 0.000 2.920 27 G HA2 0.488 4.447 3.960 -0.002 0.000 0.208 27 G HA3 0.488 4.447 3.960 -0.002 0.000 0.208 27 G C 0.434 175.321 174.900 -0.023 0.000 1.159 27 G CA 0.045 45.131 45.100 -0.023 0.000 0.784 27 G HN 0.826 nan 8.290 nan 0.000 0.535 28 A N 0.445 123.253 122.820 -0.020 0.000 2.271 28 A HA 0.539 4.858 4.320 -0.002 0.000 0.317 28 A C 0.626 178.204 177.584 -0.010 0.000 1.245 28 A CA -0.504 51.522 52.037 -0.018 0.000 0.857 28 A CB 0.924 19.913 19.000 -0.018 0.000 1.175 28 A HN 0.032 nan 8.150 nan 0.000 0.512 29 D N 0.947 121.342 120.400 -0.007 0.000 2.144 29 D HA -0.044 4.595 4.640 -0.002 0.000 0.200 29 D C -0.077 176.226 176.300 0.006 0.000 0.978 29 D CA 1.600 55.600 54.000 0.001 0.000 0.833 29 D CB 0.265 41.068 40.800 0.004 0.000 0.961 29 D HN 0.609 nan 8.370 nan 0.000 0.470 30 D N -0.755 119.648 120.400 0.005 0.000 2.490 30 D HA 0.250 4.889 4.640 -0.002 0.000 0.232 30 D C -0.442 175.864 176.300 0.010 0.000 1.053 30 D CA -0.363 53.645 54.000 0.013 0.000 0.914 30 D CB 1.796 42.608 40.800 0.020 0.000 1.431 30 D HN -0.276 nan 8.370 nan 0.000 0.483 31 T N 0.590 115.154 114.554 0.017 0.000 2.806 31 T HA 0.444 4.793 4.350 -0.002 0.000 0.290 31 T C -0.085 174.626 174.700 0.019 0.000 0.966 31 T CA -0.419 61.690 62.100 0.014 0.000 1.060 31 T CB 0.836 69.714 68.868 0.017 0.000 0.927 31 T HN 0.039 nan 8.240 nan 0.000 0.485 32 V N 5.447 125.366 119.914 0.009 0.000 2.483 32 V HA 0.516 4.635 4.120 -0.002 0.000 0.297 32 V C -0.371 175.724 176.094 0.001 0.000 1.027 32 V CA -0.857 61.449 62.300 0.010 0.000 0.855 32 V CB 1.380 33.203 31.823 0.000 0.000 0.995 32 V HN 0.719 nan 8.190 nan 0.000 0.424 33 L N 3.426 124.650 121.223 0.002 0.000 2.333 33 L HA 0.605 4.944 4.340 -0.002 0.000 0.269 33 L C 0.583 177.443 176.870 -0.016 0.000 1.010 33 L CA -0.820 54.013 54.840 -0.011 0.000 0.818 33 L CB 2.140 44.186 42.059 -0.021 0.000 1.306 33 L HN 0.840 nan 8.230 nan 0.000 0.430 34 E N 0.544 120.731 120.200 -0.022 0.000 2.438 34 E HA -0.050 4.299 4.350 -0.002 0.000 0.261 34 E C -0.399 176.181 176.600 -0.033 0.000 1.103 34 E CA -0.623 55.762 56.400 -0.024 0.000 0.959 34 E CB 0.599 30.285 29.700 -0.023 0.000 0.958 34 E HN 0.429 nan 8.360 nan 0.000 0.447 35 E N 2.447 122.627 120.200 -0.033 0.000 2.652 35 E HA -0.042 4.307 4.350 -0.002 0.000 0.255 35 E C -0.587 175.980 176.600 -0.055 0.000 0.952 35 E CA 0.825 57.198 56.400 -0.044 0.000 0.947 35 E CB 0.051 29.727 29.700 -0.039 0.000 0.912 35 E HN 0.534 nan 8.360 nan 0.000 0.489 36 M N 2.491 122.046 119.600 -0.075 0.000 2.414 36 M HA 0.333 4.812 4.480 -0.002 0.000 0.287 36 M C -0.988 175.238 176.300 -0.123 0.000 1.181 36 M CA -0.617 54.628 55.300 -0.092 0.000 0.933 36 M CB 1.655 34.193 32.600 -0.103 0.000 1.732 36 M HN 0.298 nan 8.290 nan 0.000 0.486 37 N N 3.603 122.244 118.700 -0.098 0.000 3.034 37 N HA 0.354 5.093 4.740 -0.002 0.000 0.265 37 N C -1.209 174.236 175.510 -0.108 0.000 1.166 37 N CA -0.310 52.691 53.050 -0.081 0.000 1.081 37 N CB 0.396 38.861 38.487 -0.036 0.000 1.378 37 N HN 0.653 nan 8.380 nan 0.000 0.520 38 L N 2.747 123.821 121.223 -0.248 0.000 2.452 38 L HA 0.340 4.679 4.340 -0.002 0.000 0.267 38 L C -1.541 175.276 176.870 -0.089 0.000 1.188 38 L CA -1.558 53.094 54.840 -0.313 0.000 0.821 38 L CB 0.167 41.768 42.059 -0.763 0.000 1.102 38 L HN 0.334 nan 8.230 nan 0.000 0.470 39 P HA 0.347 nan 4.420 nan 0.000 0.274 39 P C 0.033 177.459 177.300 0.209 0.000 1.237 39 P CA 0.163 63.321 63.100 0.097 0.000 0.793 39 P CB 1.215 32.946 31.700 0.052 0.000 0.977 40 G N -1.196 107.747 108.800 0.240 0.000 2.631 40 G HA2 0.268 4.227 3.960 -0.002 0.000 0.504 40 G HA3 0.268 4.227 3.960 -0.002 0.000 0.504 40 G C -0.376 174.709 174.900 0.309 0.000 1.306 40 G CA -0.257 44.985 45.100 0.237 0.000 0.897 40 G HN 0.686 nan 8.290 nan 0.000 0.520 41 K N -0.261 120.245 120.400 0.176 0.000 2.258 41 K HA 0.683 5.002 4.320 -0.002 0.000 0.264 41 K C 0.454 177.091 176.600 0.061 0.000 1.007 41 K CA 0.946 57.256 56.287 0.040 0.000 0.941 41 K CB 0.483 32.964 32.500 -0.032 0.000 0.966 41 K HN 2.008 nan 8.250 nan 0.000 0.480 42 W N -0.424 120.747 121.300 -0.215 0.000 3.025 42 W HA 0.600 5.260 4.660 -0.001 0.000 0.343 42 W C -1.165 175.207 176.519 -0.244 0.000 1.246 42 W CA -0.993 56.096 57.345 -0.426 0.000 1.178 42 W CB 0.790 29.673 29.460 -0.962 0.000 1.463 42 W HN 0.748 nan 8.180 nan 0.000 0.578 43 K N 1.199 121.651 120.400 0.087 0.000 2.469 43 K HA 0.611 4.930 4.320 -0.002 0.000 0.254 43 K C -2.921 173.840 176.600 0.268 0.000 0.939 43 K CA -1.858 54.444 56.287 0.024 0.000 0.812 43 K CB 2.810 35.283 32.500 -0.046 0.000 1.301 43 K HN -0.016 nan 8.250 nan 0.000 0.433 44 P HA 0.184 nan 4.420 nan 0.000 0.275 44 P C -1.286 176.092 177.300 0.130 0.000 1.228 44 P CA -0.297 62.959 63.100 0.260 0.000 0.786 44 P CB 1.080 32.920 31.700 0.232 0.000 0.927 45 K N 1.789 122.257 120.400 0.113 0.000 2.556 45 K HA 0.579 4.898 4.320 -0.002 0.000 0.274 45 K C -1.244 175.416 176.600 0.101 0.000 0.966 45 K CA -0.734 55.608 56.287 0.091 0.000 0.865 45 K CB 1.810 34.361 32.500 0.086 0.000 1.444 45 K HN 0.389 nan 8.250 nan 0.000 0.433 46 M N 4.818 124.491 119.600 0.121 0.000 2.253 46 M HA 0.455 4.934 4.480 -0.002 0.000 0.314 46 M C -0.628 175.873 176.300 0.335 0.000 1.019 46 M CA -0.903 54.515 55.300 0.197 0.000 0.932 46 M CB 1.483 34.162 32.600 0.131 0.000 1.606 46 M HN 0.512 nan 8.290 nan 0.000 0.430 47 I N -0.415 120.336 120.570 0.301 0.000 2.569 47 I HA 1.021 5.190 4.170 -0.002 0.000 0.296 47 I C -0.255 175.705 176.117 -0.261 0.000 1.028 47 I CA -0.739 60.631 61.300 0.117 0.000 1.082 47 I CB 2.095 40.110 38.000 0.025 0.000 1.264 47 I HN 0.659 nan 8.210 nan 0.000 0.429 48 G N 2.416 110.754 108.800 -0.771 0.000 2.482 48 G HA2 0.790 4.749 3.960 -0.002 0.000 0.317 48 G HA3 0.790 4.749 3.960 -0.002 0.000 0.317 48 G C -0.687 173.833 174.900 -0.634 0.000 1.241 48 G CA -0.532 43.666 45.100 -1.503 0.000 0.967 48 G HN 1.117 nan 8.290 nan 0.000 0.482 49 G N -0.258 108.262 108.800 -0.467 0.000 2.772 49 G HA2 0.469 4.428 3.960 -0.002 0.000 0.284 49 G HA3 0.469 4.428 3.960 -0.002 0.000 0.284 49 G C -0.753 174.049 174.900 -0.164 0.000 1.217 49 G CA -0.948 44.008 45.100 -0.242 0.000 0.831 49 G HN 0.708 nan 8.290 nan 0.000 0.523 50 I N 1.733 122.243 120.570 -0.100 0.000 2.683 50 I HA 0.290 4.459 4.170 -0.002 0.000 0.286 50 I C 1.569 177.655 176.117 -0.052 0.000 1.175 50 I CA 2.047 63.310 61.300 -0.062 0.000 1.429 50 I CB 0.752 38.726 38.000 -0.044 0.000 1.371 50 I HN 1.190 nan 8.210 nan 0.000 0.569 51 G N 3.637 112.420 108.800 -0.029 0.000 2.234 51 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.235 51 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.235 51 G C 0.536 175.443 174.900 0.012 0.000 0.997 51 G CA -0.178 44.917 45.100 -0.008 0.000 0.623 51 G HN 1.536 nan 8.290 nan 0.000 0.514 52 G N -1.200 107.593 108.800 -0.011 0.000 2.295 52 G HA2 0.385 4.344 3.960 -0.002 0.000 0.195 52 G HA3 0.385 4.344 3.960 -0.002 0.000 0.195 52 G C -0.589 174.291 174.900 -0.032 0.000 1.269 52 G CA -0.100 45.042 45.100 0.071 0.000 1.170 52 G HN 1.102 nan 8.290 nan 0.000 0.511 53 F N 1.015 120.967 119.950 0.003 0.000 2.507 53 F HA 0.821 5.347 4.527 -0.001 0.000 0.327 53 F C 0.982 176.785 175.800 0.004 0.000 1.068 53 F CA -0.363 57.640 58.000 0.005 0.000 0.965 53 F CB 1.834 40.838 39.000 0.006 0.000 1.192 53 F HN 0.646 nan 8.300 nan 0.000 0.476 54 I N -0.477 120.193 120.570 0.167 0.000 2.892 54 I HA 0.662 4.831 4.170 -0.002 0.000 0.306 54 I C -1.167 175.020 176.117 0.116 0.000 1.078 54 I CA -1.324 60.040 61.300 0.106 0.000 1.032 54 I CB 2.137 40.163 38.000 0.044 0.000 1.229 54 I HN 0.385 nan 8.210 nan 0.000 0.435 55 K N 3.884 124.331 120.400 0.078 0.000 2.201 55 K HA 0.642 4.961 4.320 -0.002 0.000 0.278 55 K C -0.805 175.817 176.600 0.038 0.000 1.027 55 K CA -0.412 55.915 56.287 0.066 0.000 0.909 55 K CB 1.293 33.823 32.500 0.050 0.000 1.062 55 K HN 0.672 nan 8.250 nan 0.000 0.465 56 V N 0.756 120.695 119.914 0.042 0.000 3.126 56 V HA 0.683 4.802 4.120 -0.002 0.000 0.314 56 V C -0.924 175.171 176.094 0.001 0.000 1.138 56 V CA -1.162 61.148 62.300 0.017 0.000 1.034 56 V CB 1.942 33.788 31.823 0.037 0.000 1.075 56 V HN 0.750 nan 8.190 nan 0.000 0.442 57 R N 1.433 121.901 120.500 -0.054 0.000 2.343 57 R HA 0.472 4.811 4.340 -0.002 0.000 0.320 57 R C -0.797 175.484 176.300 -0.032 0.000 0.956 57 R CA -0.469 55.557 56.100 -0.123 0.000 0.836 57 R CB 2.002 31.943 30.300 -0.598 0.000 1.151 57 R HN 0.896 nan 8.270 nan 0.000 0.450 58 Q N 3.538 123.347 119.800 0.015 0.000 2.322 58 Q HA 0.179 4.518 4.340 -0.002 0.000 0.256 58 Q C -1.372 174.609 176.000 -0.032 0.000 0.960 58 Q CA -0.287 55.545 55.803 0.048 0.000 0.934 58 Q CB 0.597 29.374 28.738 0.066 0.000 1.200 58 Q HN 0.497 nan 8.270 nan 0.000 0.435 59 Y N 2.439 122.809 120.300 0.118 0.000 2.341 59 Y HA 0.316 4.866 4.550 -0.001 0.000 0.337 59 Y C -0.122 175.825 175.900 0.077 0.000 1.014 59 Y CA -0.768 57.402 58.100 0.117 0.000 1.111 59 Y CB 1.447 39.959 38.460 0.087 0.000 1.194 59 Y HN 0.576 nan 8.280 nan 0.000 0.462 60 D N 2.298 122.820 120.400 0.203 0.000 2.268 60 D HA 0.163 4.802 4.640 -0.002 0.000 0.249 60 D C -0.256 176.113 176.300 0.115 0.000 1.008 60 D CA -0.285 53.791 54.000 0.128 0.000 0.939 60 D CB 1.246 42.096 40.800 0.083 0.000 1.170 60 D HN 0.470 nan 8.370 nan 0.000 0.468 61 Q N 0.244 120.093 119.800 0.081 0.000 2.451 61 Q HA -0.164 4.175 4.340 -0.002 0.000 0.305 61 Q C -0.630 175.406 176.000 0.061 0.000 1.345 61 Q CA 0.628 56.468 55.803 0.062 0.000 0.854 61 Q CB -1.010 27.760 28.738 0.053 0.000 1.162 61 Q HN 0.415 nan 8.270 nan 0.000 0.440 62 I N 2.058 122.665 120.570 0.062 0.000 2.304 62 I HA 0.233 4.402 4.170 -0.002 0.000 0.291 62 I C -1.743 174.388 176.117 0.024 0.000 1.018 62 I CA -2.242 59.081 61.300 0.039 0.000 1.260 62 I CB 0.795 38.812 38.000 0.029 0.000 1.390 62 I HN -0.100 nan 8.210 nan 0.000 0.475 63 P HA 0.380 nan 4.420 nan 0.000 0.276 63 P C -0.570 176.734 177.300 0.006 0.000 1.235 63 P CA 0.016 63.124 63.100 0.013 0.000 0.772 63 P CB 1.061 32.767 31.700 0.011 0.000 0.871 64 I N 2.281 122.858 120.570 0.011 0.000 2.619 64 I HA 0.262 4.431 4.170 -0.002 0.000 0.292 64 I C -0.231 175.897 176.117 0.019 0.000 1.100 64 I CA -0.897 60.409 61.300 0.009 0.000 1.043 64 I CB 2.521 40.525 38.000 0.006 0.000 1.239 64 I HN 0.128 nan 8.210 nan 0.000 0.420 65 E N 6.197 126.408 120.200 0.019 0.000 2.133 65 E HA 0.591 4.940 4.350 -0.002 0.000 0.274 65 E C -1.023 175.598 176.600 0.035 0.000 0.930 65 E CA -0.205 56.215 56.400 0.033 0.000 0.770 65 E CB 1.860 31.575 29.700 0.026 0.000 1.104 65 E HN 0.354 nan 8.360 nan 0.000 0.403 66 I N 2.501 123.103 120.570 0.054 0.000 2.411 66 I HA 0.180 4.349 4.170 -0.002 0.000 0.284 66 I C -0.287 175.862 176.117 0.053 0.000 1.012 66 I CA -0.799 60.520 61.300 0.032 0.000 1.119 66 I CB 1.184 39.186 38.000 0.003 0.000 1.261 66 I HN 0.627 nan 8.210 nan 0.000 0.448 67 C N 4.832 124.160 119.300 0.047 0.000 4.274 67 C HA -0.166 4.293 4.460 -0.002 0.000 0.297 67 C C 1.606 176.706 174.990 0.182 0.000 1.446 67 C CA 0.568 59.632 59.018 0.077 0.000 2.016 67 C CB -2.591 25.162 27.740 0.021 0.000 1.273 67 C HN 1.324 nan 8.230 nan 0.000 0.782 68 G N -1.186 107.694 108.800 0.134 0.000 2.159 68 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.256 68 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.256 68 G C -0.124 174.830 174.900 0.091 0.000 0.977 68 G CA 0.609 45.770 45.100 0.101 0.000 0.652 68 G HN 0.898 nan 8.290 nan 0.000 0.531 69 H N 0.538 119.609 119.070 0.002 0.000 2.458 69 H HA 0.374 4.929 4.556 -0.002 0.000 0.330 69 H C 0.119 175.449 175.328 0.002 0.000 1.111 69 H CA -0.524 55.526 56.048 0.002 0.000 1.245 69 H CB 1.103 30.867 29.762 0.003 0.000 1.456 69 H HN 0.152 nan 8.280 nan 0.000 0.488 70 K N 1.775 122.226 120.400 0.085 0.000 2.276 70 K HA 0.523 4.842 4.320 -0.002 0.000 0.283 70 K C -0.535 176.101 176.600 0.059 0.000 1.044 70 K CA -0.413 55.906 56.287 0.052 0.000 0.944 70 K CB 1.284 33.797 32.500 0.022 0.000 1.012 70 K HN 0.564 nan 8.250 nan 0.000 0.472 71 A N 3.354 126.201 122.820 0.046 0.000 2.479 71 A HA 0.828 5.147 4.320 -0.002 0.000 0.296 71 A C -1.380 176.221 177.584 0.029 0.000 1.121 71 A CA -0.827 51.233 52.037 0.037 0.000 0.743 71 A CB 1.269 20.290 19.000 0.035 0.000 1.323 71 A HN 0.787 nan 8.150 nan 0.000 0.415 72 I N 0.078 120.665 120.570 0.028 0.000 2.685 72 I HA 0.651 4.820 4.170 -0.002 0.000 0.289 72 I C -0.214 175.922 176.117 0.031 0.000 1.292 72 I CA 0.461 61.777 61.300 0.028 0.000 1.050 72 I CB 1.720 39.735 38.000 0.026 0.000 1.301 72 I HN 1.338 nan 8.210 nan 0.000 0.425 73 G N 3.732 112.554 108.800 0.036 0.000 2.348 73 G HA2 0.269 4.228 3.960 -0.002 0.000 0.296 73 G HA3 0.269 4.228 3.960 -0.002 0.000 0.296 73 G C -1.308 173.625 174.900 0.056 0.000 1.258 73 G CA -0.508 44.617 45.100 0.042 0.000 0.868 73 G HN 0.438 nan 8.290 nan 0.000 0.488 74 T N 0.763 115.352 114.554 0.058 0.000 2.851 74 T HA 0.497 4.846 4.350 -0.002 0.000 0.298 74 T C 0.315 175.062 174.700 0.078 0.000 0.977 74 T CA 0.333 62.479 62.100 0.077 0.000 1.126 74 T CB 0.862 69.770 68.868 0.067 0.000 0.916 74 T HN 1.487 nan 8.240 nan 0.000 0.529 75 V N 2.574 122.555 119.914 0.112 0.000 2.656 75 V HA 0.675 4.794 4.120 -0.002 0.000 0.307 75 V C -0.726 175.459 176.094 0.151 0.000 1.051 75 V CA -1.174 61.187 62.300 0.101 0.000 0.893 75 V CB 1.429 33.292 31.823 0.066 0.000 0.999 75 V HN 0.736 nan 8.190 nan 0.000 0.426 76 L N 4.770 126.055 121.223 0.103 0.000 2.282 76 L HA 0.691 5.030 4.340 -0.002 0.000 0.288 76 L C -0.561 176.361 176.870 0.088 0.000 1.033 76 L CA -0.722 54.179 54.840 0.102 0.000 0.807 76 L CB 1.766 43.863 42.059 0.063 0.000 1.209 76 L HN 0.532 nan 8.230 nan 0.000 0.423 77 V N 2.577 122.558 119.914 0.111 0.000 2.448 77 V HA 0.927 5.046 4.120 -0.002 0.000 0.295 77 V C 0.389 176.490 176.094 0.011 0.000 1.025 77 V CA -0.221 62.117 62.300 0.063 0.000 0.859 77 V CB 1.355 33.241 31.823 0.105 0.000 0.988 77 V HN 1.001 nan 8.190 nan 0.000 0.431 78 G N 5.218 114.013 108.800 -0.007 0.000 2.428 78 G HA2 0.449 4.408 3.960 -0.002 0.000 0.304 78 G HA3 0.449 4.408 3.960 -0.002 0.000 0.304 78 G C -3.140 171.751 174.900 -0.015 0.000 1.303 78 G CA -0.533 44.556 45.100 -0.018 0.000 0.825 78 G HN 0.384 nan 8.290 nan 0.000 0.484 79 P HA 0.196 nan 4.420 nan 0.000 0.225 79 P C 0.259 177.554 177.300 -0.008 0.000 1.768 79 P CA 0.230 63.324 63.100 -0.010 0.000 0.943 79 P CB -0.102 31.595 31.700 -0.006 0.000 1.936 80 T N 2.163 116.711 114.554 -0.010 0.000 2.907 80 T HA 0.241 4.590 4.350 -0.002 0.000 0.298 80 T C -0.894 173.798 174.700 -0.013 0.000 1.017 80 T CA -1.629 60.463 62.100 -0.012 0.000 1.118 80 T CB 0.480 69.340 68.868 -0.013 0.000 0.948 80 T HN 0.115 nan 8.240 nan 0.000 0.531 81 P HA 0.155 nan 4.420 nan 0.000 0.236 81 P C 0.055 177.347 177.300 -0.012 0.000 1.177 81 P CA 0.298 63.391 63.100 -0.012 0.000 0.773 81 P CB 0.258 31.951 31.700 -0.012 0.000 0.878 82 V N 0.272 120.178 119.914 -0.014 0.000 2.888 82 V HA 0.363 4.482 4.120 -0.002 0.000 0.309 82 V C -1.269 174.817 176.094 -0.014 0.000 1.114 82 V CA -1.111 61.181 62.300 -0.013 0.000 0.940 82 V CB 2.220 34.035 31.823 -0.013 0.000 1.021 82 V HN -0.139 nan 8.190 nan 0.000 0.426 83 N N 5.352 124.044 118.700 -0.013 0.000 2.497 83 N HA 0.454 5.193 4.740 -0.002 0.000 0.268 83 N C -0.797 174.706 175.510 -0.013 0.000 1.171 83 N CA 0.296 53.338 53.050 -0.013 0.000 0.948 83 N CB 1.248 39.727 38.487 -0.014 0.000 1.069 83 N HN 0.602 nan 8.380 nan 0.000 0.460 84 I N 3.229 123.792 120.570 -0.012 0.000 2.468 84 I HA 0.248 4.417 4.170 -0.002 0.000 0.285 84 I C -0.422 175.689 176.117 -0.009 0.000 1.039 84 I CA -0.679 60.614 61.300 -0.012 0.000 1.074 84 I CB 1.698 39.690 38.000 -0.014 0.000 1.228 84 I HN 0.167 nan 8.210 nan 0.000 0.436 85 I N 5.651 126.215 120.570 -0.011 0.000 2.301 85 I HA 0.324 4.493 4.170 -0.002 0.000 0.292 85 I C 0.966 177.077 176.117 -0.009 0.000 1.046 85 I CA 0.128 61.423 61.300 -0.009 0.000 1.282 85 I CB 0.455 38.447 38.000 -0.012 0.000 1.409 85 I HN 0.593 nan 8.210 nan 0.000 0.484 86 G N 5.795 114.593 108.800 -0.004 0.000 2.535 86 G HA2 0.356 4.315 3.960 -0.002 0.000 0.303 86 G HA3 0.356 4.315 3.960 -0.002 0.000 0.303 86 G C 0.909 175.809 174.900 -0.001 0.000 1.237 86 G CA -0.542 44.555 45.100 -0.004 0.000 0.986 86 G HN 0.570 nan 8.290 nan 0.000 0.494 87 R N 0.124 120.624 120.500 -0.001 0.000 2.159 87 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 87 R C 2.417 178.721 176.300 0.006 0.000 1.131 87 R CA 1.409 57.510 56.100 0.001 0.000 0.982 87 R CB -0.165 30.136 30.300 0.002 0.000 0.868 87 R HN 0.720 nan 8.270 nan 0.000 0.453 88 N N 1.205 119.911 118.700 0.010 0.000 2.205 88 N HA -0.202 4.537 4.740 -0.002 0.000 0.186 88 N C 1.490 177.009 175.510 0.015 0.000 1.015 88 N CA 1.517 54.576 53.050 0.014 0.000 0.862 88 N CB -0.221 38.278 38.487 0.020 0.000 0.986 88 N HN 0.312 nan 8.380 nan 0.000 0.429 89 L N -0.357 120.873 121.223 0.011 0.000 2.537 89 L HA 0.230 4.569 4.340 -0.002 0.000 0.224 89 L C 2.418 179.290 176.870 0.003 0.000 1.065 89 L CA -0.043 54.803 54.840 0.011 0.000 0.860 89 L CB -0.130 41.936 42.059 0.011 0.000 1.086 89 L HN -0.032 nan 8.230 nan 0.000 0.482 90 L N 0.380 121.601 121.223 -0.004 0.000 2.042 90 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 90 L C 2.845 179.710 176.870 -0.008 0.000 1.076 90 L CA 2.097 56.929 54.840 -0.013 0.000 0.749 90 L CB -1.058 40.992 42.059 -0.014 0.000 0.893 90 L HN 0.456 nan 8.230 nan 0.000 0.432 91 T N -3.297 111.257 114.554 0.001 0.000 2.788 91 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 91 T C 1.756 176.464 174.700 0.013 0.000 1.044 91 T CA 1.159 63.263 62.100 0.006 0.000 1.139 91 T CB -0.326 68.547 68.868 0.009 0.000 0.867 91 T HN 0.404 nan 8.240 nan 0.000 0.454 92 Q N 0.950 120.761 119.800 0.017 0.000 2.167 92 Q HA 0.096 4.435 4.340 -0.002 0.000 0.202 92 Q C 2.338 178.366 176.000 0.046 0.000 0.970 92 Q CA 1.371 57.192 55.803 0.029 0.000 0.855 92 Q CB -0.433 28.323 28.738 0.030 0.000 0.911 92 Q HN 0.866 nan 8.270 nan 0.000 0.438 93 I N -4.077 116.513 120.570 0.034 0.000 3.812 93 I HA 0.372 4.541 4.170 -0.002 0.000 0.320 93 I C 0.764 176.895 176.117 0.023 0.000 1.276 93 I CA 0.479 61.809 61.300 0.050 0.000 1.164 93 I CB 0.102 38.072 38.000 -0.049 0.000 1.009 93 I HN 0.133 nan 8.210 nan 0.000 0.431 94 G N 1.276 110.087 108.800 0.019 0.000 2.149 94 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.235 94 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.235 94 G C 0.146 175.040 174.900 -0.009 0.000 1.018 94 G CA 0.001 45.110 45.100 0.017 0.000 0.728 94 G HN 0.564 nan 8.290 nan 0.000 0.508 95 C N 2.153 121.439 119.300 -0.024 0.000 2.514 95 C HA 0.816 5.275 4.460 -0.002 0.000 0.392 95 C C 1.159 176.141 174.990 -0.013 0.000 1.294 95 C CA 0.764 59.763 59.018 -0.031 0.000 1.957 95 C CB -0.411 27.305 27.740 -0.041 0.000 2.541 95 C HN 1.027 nan 8.230 nan 0.000 0.569 96 T N 4.494 119.042 114.554 -0.009 0.000 2.901 96 T HA 0.629 4.978 4.350 -0.002 0.000 0.293 96 T C -0.788 173.919 174.700 0.012 0.000 1.084 96 T CA -0.807 61.294 62.100 0.001 0.000 1.008 96 T CB 1.017 69.884 68.868 -0.002 0.000 1.170 96 T HN 0.581 nan 8.240 nan 0.000 0.509 97 L N 1.812 123.054 121.223 0.032 0.000 2.325 97 L HA 0.585 4.924 4.340 -0.002 0.000 0.279 97 L C -0.453 176.468 176.870 0.085 0.000 1.054 97 L CA -0.794 54.091 54.840 0.074 0.000 0.804 97 L CB 1.059 43.189 42.059 0.119 0.000 1.200 97 L HN 0.745 nan 8.230 nan 0.000 0.436 98 N N 2.898 121.670 118.700 0.121 0.000 2.310 98 N HA 0.723 5.462 4.740 -0.002 0.000 0.292 98 N C -1.223 174.409 175.510 0.204 0.000 1.049 98 N CA -0.504 52.585 53.050 0.064 0.000 0.849 98 N CB 2.006 40.502 38.487 0.015 0.000 1.532 98 N HN 0.404 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574