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 1lts_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 P HA 0.198 nan 4.420 nan 0.000 0.268 2 P C -0.179 177.129 177.300 0.014 0.000 1.208 2 P CA 0.142 63.253 63.100 0.019 0.000 0.777 2 P CB 0.555 32.273 31.700 0.030 0.000 0.875 3 Q N -0.423 119.381 119.800 0.008 0.000 2.350 3 Q HA 0.094 4.434 4.340 0.000 0.000 0.225 3 Q C 0.690 176.691 176.000 0.002 0.000 0.878 3 Q CA 0.686 56.492 55.803 0.005 0.000 0.935 3 Q CB 0.634 29.373 28.738 0.002 0.000 1.099 3 Q HN 0.749 nan 8.270 nan 0.000 0.527 4 T N -3.511 111.043 114.554 0.001 0.000 2.841 4 T HA 0.417 4.767 4.350 0.000 0.000 0.296 4 T C 0.705 175.401 174.700 -0.006 0.000 1.166 4 T CA -0.788 61.309 62.100 -0.005 0.000 1.007 4 T CB 1.102 69.965 68.868 -0.008 0.000 1.253 4 T HN 0.014 nan 8.240 nan 0.000 0.511 5 I N 0.519 121.079 120.570 -0.016 0.000 2.493 5 I HA -0.106 4.064 4.170 0.000 0.000 0.254 5 I C 2.015 178.117 176.117 -0.025 0.000 1.160 5 I CA 1.398 62.682 61.300 -0.027 0.000 1.445 5 I CB -0.159 37.815 38.000 -0.043 0.000 1.086 5 I HN 0.856 nan 8.210 nan 0.000 0.433 6 T N -0.127 114.415 114.554 -0.021 0.000 2.812 6 T HA -0.189 4.161 4.350 0.000 0.000 0.264 6 T C 1.686 176.384 174.700 -0.004 0.000 1.042 6 T CA 1.388 63.477 62.100 -0.019 0.000 1.140 6 T CB -0.168 68.687 68.868 -0.021 0.000 0.870 6 T HN 0.450 nan 8.240 nan 0.000 0.445 7 E N 0.874 121.075 120.200 0.001 0.000 2.051 7 E HA -0.084 4.266 4.350 0.000 0.000 0.192 7 E C 2.188 178.805 176.600 0.028 0.000 0.991 7 E CA 0.759 57.164 56.400 0.009 0.000 0.799 7 E CB -0.218 29.485 29.700 0.005 0.000 0.748 7 E HN 0.383 nan 8.360 nan 0.000 0.449 8 L N 0.404 121.651 121.223 0.039 0.000 2.042 8 L HA -0.214 4.126 4.340 0.000 0.000 0.210 8 L C 2.613 179.571 176.870 0.147 0.000 1.076 8 L CA 1.514 56.408 54.840 0.090 0.000 0.749 8 L CB -0.323 41.775 42.059 0.065 0.000 0.893 8 L HN 0.413 nan 8.230 nan 0.000 0.432 9 c N -0.670 117.970 118.600 0.068 0.000 2.435 9 c HA -0.105 4.465 4.570 0.000 0.000 0.279 9 c C 3.016 177.172 174.090 0.109 0.000 1.321 9 c CA 1.263 57.626 56.329 0.057 0.000 1.752 9 c CB -0.728 41.761 42.510 -0.035 0.000 1.959 9 c HN 0.625 nan 8.230 nan 0.000 0.500 10 S N 0.375 116.114 115.700 0.065 0.000 2.442 10 S HA -0.142 4.328 4.470 0.000 0.000 0.236 10 S C 1.420 176.044 174.600 0.040 0.000 1.007 10 S CA 1.096 59.323 58.200 0.045 0.000 0.965 10 S CB -0.404 62.805 63.200 0.016 0.000 0.773 10 S HN 0.728 nan 8.310 nan 0.000 0.504 11 E N -0.447 119.772 120.200 0.031 0.000 2.516 11 E HA -0.014 4.336 4.350 0.000 0.000 0.199 11 E C -0.673 175.757 176.600 -0.283 0.000 1.069 11 E CA 0.492 56.808 56.400 -0.139 0.000 0.876 11 E CB 0.095 29.643 29.700 -0.254 0.000 0.843 11 E HN 0.531 nan 8.360 nan 0.000 0.530 12 Y N -0.126 120.200 120.300 0.044 0.000 2.468 12 Y HA 0.358 4.908 4.550 0.000 0.000 0.342 12 Y C 0.384 176.341 175.900 0.094 0.000 1.021 12 Y CA -1.112 57.044 58.100 0.094 0.000 1.079 12 Y CB 1.211 39.752 38.460 0.135 0.000 1.226 12 Y HN -0.291 nan 8.280 nan 0.000 0.460 13 R N 1.172 121.825 120.500 0.255 0.000 2.441 13 R HA 0.212 4.552 4.340 0.000 0.000 0.284 13 R C -0.231 176.225 176.300 0.259 0.000 1.070 13 R CA -0.229 55.985 56.100 0.189 0.000 1.047 13 R CB 0.119 30.500 30.300 0.134 0.000 1.016 13 R HN 0.899 nan 8.270 nan 0.000 0.477 14 N N -0.706 118.112 118.700 0.196 0.000 2.780 14 N HA -0.191 4.549 4.740 0.000 0.000 0.248 14 N C -0.901 174.761 175.510 0.252 0.000 1.102 14 N CA 0.943 54.123 53.050 0.218 0.000 0.697 14 N CB -0.937 37.695 38.487 0.242 0.000 1.028 14 N HN 0.756 nan 8.380 nan 0.000 0.554 15 T N -1.945 112.700 114.554 0.151 0.000 2.942 15 T HA 0.654 5.004 4.350 0.000 0.000 0.289 15 T C -0.648 174.068 174.700 0.026 0.000 1.044 15 T CA -0.870 61.250 62.100 0.033 0.000 1.023 15 T CB 2.588 71.409 68.868 -0.079 0.000 1.123 15 T HN 0.242 nan 8.240 nan 0.000 0.512 16 Q N 1.010 120.812 119.800 0.004 0.000 2.340 16 Q HA 0.524 4.864 4.340 0.000 0.000 0.276 16 Q C -1.390 174.586 176.000 -0.039 0.000 1.048 16 Q CA -1.184 54.599 55.803 -0.032 0.000 0.832 16 Q CB 1.613 30.311 28.738 -0.066 0.000 1.373 16 Q HN 0.535 nan 8.270 nan 0.000 0.409 17 I N 2.426 122.943 120.570 -0.088 0.000 2.474 17 I HA 0.233 4.403 4.170 0.000 0.000 0.287 17 I C -0.741 175.308 176.117 -0.114 0.000 1.048 17 I CA -0.292 60.966 61.300 -0.069 0.000 1.383 17 I CB 0.107 38.063 38.000 -0.074 0.000 1.412 17 I HN 0.654 nan 8.210 nan 0.000 0.531 18 Y N 3.595 123.821 120.300 -0.123 0.000 2.335 18 Y HA 0.258 4.809 4.550 0.000 0.000 0.338 18 Y C 0.646 176.462 175.900 -0.139 0.000 0.977 18 Y CA -0.619 57.417 58.100 -0.107 0.000 1.114 18 Y CB 1.621 40.008 38.460 -0.121 0.000 1.182 18 Y HN 0.410 nan 8.280 nan 0.000 0.463 19 T N 5.203 119.761 114.554 0.007 0.000 2.729 19 T HA 0.237 4.587 4.350 0.000 0.000 0.296 19 T C 1.051 175.718 174.700 -0.054 0.000 0.928 19 T CA -0.266 61.812 62.100 -0.036 0.000 1.045 19 T CB 0.628 69.473 68.868 -0.038 0.000 0.902 19 T HN 0.464 nan 8.240 nan 0.000 0.500 20 I N 2.484 122.976 120.570 -0.129 0.000 2.681 20 I HA 0.105 4.275 4.170 0.000 0.000 0.247 20 I C 1.399 177.424 176.117 -0.153 0.000 1.091 20 I CA 0.452 61.605 61.300 -0.245 0.000 1.442 20 I CB -1.299 36.412 38.000 -0.482 0.000 1.219 20 I HN 0.714 nan 8.210 nan 0.000 0.451 21 N N 2.484 121.123 118.700 -0.101 0.000 2.699 21 N HA -0.243 4.497 4.740 0.000 0.000 0.256 21 N C -0.760 174.739 175.510 -0.018 0.000 0.993 21 N CA 0.788 53.811 53.050 -0.045 0.000 0.759 21 N CB -0.695 37.773 38.487 -0.031 0.000 0.906 21 N HN 0.523 nan 8.380 nan 0.000 0.541 22 D N -1.064 119.336 120.400 0.000 0.000 2.653 22 D HA 0.308 4.948 4.640 0.000 0.000 0.258 22 D C -0.955 175.465 176.300 0.200 0.000 1.252 22 D CA -0.629 53.422 54.000 0.085 0.000 0.777 22 D CB 0.871 41.732 40.800 0.102 0.000 1.339 22 D HN 0.391 nan 8.370 nan 0.000 0.422 23 K N 1.018 121.546 120.400 0.213 0.000 2.107 23 K HA 0.534 4.854 4.320 0.000 0.000 0.251 23 K C 0.052 176.853 176.600 0.336 0.000 1.012 23 K CA -0.653 55.770 56.287 0.226 0.000 0.920 23 K CB 0.856 33.420 32.500 0.108 0.000 1.033 23 K HN 0.379 nan 8.250 nan 0.000 0.478 24 I N 2.589 123.289 120.570 0.217 0.000 2.556 24 I HA -0.072 4.098 4.170 0.000 0.000 0.284 24 I C 1.027 177.194 176.117 0.082 0.000 1.114 24 I CA -0.304 60.973 61.300 -0.040 0.000 1.418 24 I CB 0.834 38.864 38.000 0.050 0.000 1.394 24 I HN 0.676 nan 8.210 nan 0.000 0.552 25 L N 5.890 127.085 121.223 -0.046 0.000 2.168 25 L HA 0.121 4.461 4.340 0.000 0.000 0.203 25 L C 0.914 177.846 176.870 0.103 0.000 1.078 25 L CA 1.123 56.005 54.840 0.071 0.000 0.780 25 L CB 0.104 42.185 42.059 0.036 0.000 0.939 25 L HN 0.752 nan 8.230 nan 0.000 0.451 26 S N -2.025 113.636 115.700 -0.065 0.000 2.569 26 S HA 0.501 4.971 4.470 0.000 0.000 0.280 26 S C -1.233 173.178 174.600 -0.314 0.000 1.111 26 S CA -0.576 57.533 58.200 -0.152 0.000 0.887 26 S CB 1.559 64.695 63.200 -0.107 0.000 1.095 26 S HN 0.166 nan 8.310 nan 0.000 0.476 27 Y N 0.885 120.803 120.300 -0.637 0.000 2.373 27 Y HA 0.641 5.191 4.550 -0.000 0.000 0.336 27 Y C -1.058 174.638 175.900 -0.341 0.000 0.979 27 Y CA -0.185 57.574 58.100 -0.570 0.000 1.080 27 Y CB 2.094 39.981 38.460 -0.955 0.000 1.190 27 Y HN 0.867 nan 8.280 nan 0.000 0.446 28 T N 6.256 120.416 114.554 -0.657 0.000 2.861 28 T HA 0.344 4.694 4.350 0.000 0.000 0.287 28 T C -1.528 172.793 174.700 -0.632 0.000 1.003 28 T CA -0.807 61.005 62.100 -0.479 0.000 0.977 28 T CB 1.531 70.237 68.868 -0.271 0.000 0.996 28 T HN 0.685 nan 8.240 nan 0.000 0.448 29 E N 1.583 121.536 120.200 -0.411 0.000 2.256 29 E HA 0.546 4.896 4.350 0.000 0.000 0.268 29 E C -1.361 175.160 176.600 -0.133 0.000 0.877 29 E CA -0.553 55.674 56.400 -0.287 0.000 0.757 29 E CB 1.556 31.153 29.700 -0.172 0.000 1.183 29 E HN 0.515 nan 8.360 nan 0.000 0.418 30 S N 4.013 119.650 115.700 -0.105 0.000 2.482 30 S HA 0.410 4.880 4.470 0.000 0.000 0.303 30 S C 0.243 174.819 174.600 -0.040 0.000 1.091 30 S CA -0.646 57.516 58.200 -0.064 0.000 1.057 30 S CB 0.908 64.069 63.200 -0.064 0.000 1.031 30 S HN 0.673 nan 8.310 nan 0.000 0.485 31 M N 3.488 123.072 119.600 -0.026 0.000 2.347 31 M HA 0.587 5.067 4.480 0.000 0.000 0.302 31 M C 0.395 176.686 176.300 -0.015 0.000 1.051 31 M CA -0.556 54.734 55.300 -0.016 0.000 0.988 31 M CB 0.274 32.869 32.600 -0.007 0.000 1.475 31 M HN 0.476 nan 8.290 nan 0.000 0.530 32 A N 1.878 124.687 122.820 -0.019 0.000 2.511 32 A HA 0.539 4.859 4.320 0.000 0.000 0.242 32 A C 0.892 178.468 177.584 -0.014 0.000 1.069 32 A CA 0.201 52.228 52.037 -0.016 0.000 0.763 32 A CB -0.344 18.644 19.000 -0.020 0.000 1.001 32 A HN 0.631 nan 8.150 nan 0.000 0.498 33 G N 1.176 109.969 108.800 -0.010 0.000 2.225 33 G HA2 0.320 4.280 3.960 0.000 0.000 0.245 33 G HA3 0.320 4.280 3.960 0.000 0.000 0.245 33 G C 0.606 175.501 174.900 -0.009 0.000 1.249 33 G CA 0.470 45.565 45.100 -0.008 0.000 0.919 33 G HN 1.019 nan 8.290 nan 0.000 0.486 34 K N 0.545 120.941 120.400 -0.007 0.000 3.547 34 K HA -0.168 4.152 4.320 0.000 0.000 0.309 34 K C 0.680 177.276 176.600 -0.007 0.000 1.324 34 K CA 1.295 57.579 56.287 -0.005 0.000 0.988 34 K CB -0.596 31.900 32.500 -0.006 0.000 1.261 34 K HN 0.559 nan 8.250 nan 0.000 0.444 35 R N 1.130 121.623 120.500 -0.012 0.000 2.772 35 R HA 0.102 4.442 4.340 0.000 0.000 0.358 35 R C -1.051 175.235 176.300 -0.023 0.000 1.143 35 R CA -0.263 55.826 56.100 -0.017 0.000 1.153 35 R CB 0.681 30.967 30.300 -0.023 0.000 1.329 35 R HN 0.127 nan 8.270 nan 0.000 0.615 36 E N 2.705 122.895 120.200 -0.017 0.000 1.893 36 E HA 0.202 4.552 4.350 0.000 0.000 0.269 36 E C 0.426 177.011 176.600 -0.025 0.000 1.129 36 E CA 0.153 56.541 56.400 -0.021 0.000 0.904 36 E CB 0.531 30.223 29.700 -0.014 0.000 1.077 36 E HN 0.310 nan 8.360 nan 0.000 0.407 37 M N -0.991 118.585 119.600 -0.041 0.000 2.721 37 M HA 0.670 5.150 4.480 0.000 0.000 0.271 37 M C -1.371 174.873 176.300 -0.094 0.000 1.259 37 M CA -1.242 54.029 55.300 -0.048 0.000 0.835 37 M CB 1.608 34.186 32.600 -0.037 0.000 1.689 37 M HN -0.010 nan 8.290 nan 0.000 0.470 38 V N 1.793 121.644 119.914 -0.104 0.000 2.604 38 V HA 0.641 4.761 4.120 0.000 0.000 0.305 38 V C -0.827 175.162 176.094 -0.175 0.000 1.043 38 V CA -0.537 61.638 62.300 -0.207 0.000 0.888 38 V CB 2.230 33.950 31.823 -0.171 0.000 0.995 38 V HN 0.725 nan 8.190 nan 0.000 0.429 39 I N 5.823 126.244 120.570 -0.248 0.000 2.465 39 I HA 0.588 4.758 4.170 0.000 0.000 0.291 39 I C -0.487 175.505 176.117 -0.209 0.000 1.014 39 I CA -0.583 60.616 61.300 -0.169 0.000 1.093 39 I CB 1.835 39.744 38.000 -0.153 0.000 1.267 39 I HN 0.572 nan 8.210 nan 0.000 0.431 40 I N 2.520 123.018 120.570 -0.121 0.000 2.646 40 I HA 0.811 4.981 4.170 0.000 0.000 0.299 40 I C -0.326 175.667 176.117 -0.207 0.000 1.036 40 I CA -0.303 60.895 61.300 -0.170 0.000 1.074 40 I CB 2.309 40.233 38.000 -0.127 0.000 1.258 40 I HN 0.581 nan 8.210 nan 0.000 0.430 41 T N 0.779 115.135 114.554 -0.329 0.000 2.901 41 T HA 0.730 5.080 4.350 0.000 0.000 0.293 41 T C -0.906 173.505 174.700 -0.481 0.000 1.084 41 T CA -0.565 61.374 62.100 -0.268 0.000 1.008 41 T CB 1.845 70.632 68.868 -0.134 0.000 1.170 41 T HN 0.473 nan 8.240 nan 0.000 0.509 42 F N 0.310 120.295 119.950 0.058 0.000 2.611 42 F HA 0.514 5.041 4.527 0.000 0.000 0.324 42 F C 1.573 177.404 175.800 0.051 0.000 1.061 42 F CA -1.437 56.610 58.000 0.079 0.000 0.954 42 F CB 2.267 41.334 39.000 0.112 0.000 1.301 42 F HN 0.808 nan 8.300 nan 0.000 0.482 43 K N -1.240 119.311 120.400 0.252 0.000 2.442 43 K HA -0.072 4.248 4.320 0.000 0.000 0.198 43 K C 1.325 178.002 176.600 0.129 0.000 1.042 43 K CA 1.495 57.870 56.287 0.147 0.000 0.958 43 K CB -0.341 32.232 32.500 0.121 0.000 0.766 43 K HN 0.562 nan 8.250 nan 0.000 0.474 44 S N 0.023 115.820 115.700 0.162 0.000 2.442 44 S HA 0.034 4.504 4.470 0.000 0.000 0.236 44 S C 1.712 176.367 174.600 0.091 0.000 1.007 44 S CA 0.604 58.874 58.200 0.117 0.000 0.965 44 S CB -0.446 62.827 63.200 0.121 0.000 0.773 44 S HN 0.688 nan 8.310 nan 0.000 0.504 45 G N 0.347 109.203 108.800 0.094 0.000 2.213 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 45 G C -0.216 174.687 174.900 0.006 0.000 0.992 45 G CA -0.068 45.057 45.100 0.042 0.000 0.632 45 G HN 0.481 nan 8.290 nan 0.000 0.511 46 E N 1.416 121.634 120.200 0.031 0.000 2.384 46 E HA 0.461 4.811 4.350 0.000 0.000 0.266 46 E C -0.019 176.424 176.600 -0.261 0.000 1.012 46 E CA 0.619 56.936 56.400 -0.137 0.000 0.901 46 E CB 0.980 30.653 29.700 -0.045 0.000 0.967 46 E HN 0.251 nan 8.360 nan 0.000 0.435 47 T N 3.052 117.260 114.554 -0.577 0.000 2.861 47 T HA 0.630 4.980 4.350 0.000 0.000 0.287 47 T C -0.667 173.523 174.700 -0.849 0.000 1.003 47 T CA -0.500 61.318 62.100 -0.470 0.000 0.977 47 T CB 0.450 69.163 68.868 -0.258 0.000 0.996 47 T HN 0.188 nan 8.240 nan 0.000 0.448 48 F N 1.309 121.246 119.950 -0.021 0.000 2.613 48 F HA 0.615 5.142 4.527 -0.000 0.000 0.314 48 F C -0.016 175.770 175.800 -0.024 0.000 1.075 48 F CA -1.064 56.925 58.000 -0.019 0.000 0.945 48 F CB 2.081 41.084 39.000 0.004 0.000 1.310 48 F HN 0.507 nan 8.300 nan 0.000 0.467 49 Q N -0.080 119.833 119.800 0.188 0.000 2.451 49 Q HA 0.834 5.175 4.340 0.000 0.000 0.281 49 Q C -2.129 173.939 176.000 0.112 0.000 1.099 49 Q CA -1.158 54.699 55.803 0.089 0.000 0.806 49 Q CB 2.621 31.390 28.738 0.051 0.000 1.419 49 Q HN 0.412 nan 8.270 nan 0.000 0.427 50 V N 2.332 122.284 119.914 0.063 0.000 2.370 50 V HA 0.194 4.314 4.120 0.000 0.000 0.283 50 V C -0.026 176.100 176.094 0.055 0.000 1.023 50 V CA -0.582 61.761 62.300 0.072 0.000 0.857 50 V CB 0.988 32.835 31.823 0.040 0.000 0.985 50 V HN 0.869 nan 8.190 nan 0.000 0.443 51 E N 4.267 124.522 120.200 0.091 0.000 2.390 51 E HA 0.363 4.713 4.350 0.000 0.000 0.261 51 E C -0.520 176.109 176.600 0.049 0.000 1.076 51 E CA -0.751 55.700 56.400 0.084 0.000 0.905 51 E CB 1.115 30.899 29.700 0.140 0.000 0.984 51 E HN 0.322 nan 8.360 nan 0.000 0.427 52 V N 3.617 123.559 119.914 0.047 0.000 2.557 52 V HA 0.015 4.135 4.120 0.000 0.000 0.301 52 V C -1.889 174.245 176.094 0.067 0.000 1.026 52 V CA -0.912 61.407 62.300 0.031 0.000 1.137 52 V CB -0.110 31.729 31.823 0.026 0.000 0.917 52 V HN 0.725 nan 8.190 nan 0.000 0.484 53 P HA 0.315 nan 4.420 nan 0.000 0.265 53 P C 0.285 177.695 177.300 0.182 0.000 1.193 53 P CA 0.600 63.712 63.100 0.020 0.000 0.765 53 P CB 0.601 32.270 31.700 -0.053 0.000 0.823 54 G N 0.351 109.394 108.800 0.405 0.000 2.782 54 G HA2 0.315 4.275 3.960 0.000 0.000 0.304 54 G HA3 0.315 4.275 3.960 0.000 0.000 0.304 54 G C 0.666 175.590 174.900 0.040 0.000 1.315 54 G CA -0.395 44.787 45.100 0.137 0.000 0.791 54 G HN 0.251 nan 8.290 nan 0.000 0.519 55 S N -0.548 115.127 115.700 -0.041 0.000 2.368 55 S HA -0.136 4.334 4.470 0.000 0.000 0.225 55 S C 1.812 176.340 174.600 -0.120 0.000 1.030 55 S CA 1.486 59.649 58.200 -0.061 0.000 0.999 55 S CB -0.154 63.010 63.200 -0.060 0.000 0.844 55 S HN 0.427 nan 8.310 nan 0.000 0.459 56 Q N 0.881 120.532 119.800 -0.247 0.000 2.329 56 Q HA 0.162 4.502 4.340 0.000 0.000 0.208 56 Q C -0.797 174.983 176.000 -0.367 0.000 0.934 56 Q CA 0.271 55.898 55.803 -0.293 0.000 0.951 56 Q CB -0.265 28.269 28.738 -0.340 0.000 1.017 56 Q HN 0.643 nan 8.270 nan 0.000 0.490 57 H N -0.205 118.827 119.070 -0.063 0.000 2.581 57 H HA 0.288 4.844 4.556 0.000 0.000 0.308 57 H C 0.012 175.328 175.328 -0.019 0.000 1.040 57 H CA -0.860 55.160 56.048 -0.047 0.000 1.231 57 H CB 0.591 30.330 29.762 -0.037 0.000 1.396 57 H HN 0.251 nan 8.280 nan 0.000 0.467 58 I N -0.337 120.295 120.570 0.104 0.000 2.892 58 I HA -0.002 4.168 4.170 0.000 0.000 0.287 58 I C 0.536 176.700 176.117 0.078 0.000 1.205 58 I CA -0.119 61.225 61.300 0.073 0.000 1.409 58 I CB 0.968 39.009 38.000 0.068 0.000 1.367 58 I HN 0.561 nan 8.210 nan 0.000 0.597 59 D N 2.750 123.182 120.400 0.053 0.000 2.219 59 D HA -0.137 4.503 4.640 0.000 0.000 0.205 59 D C 2.231 178.553 176.300 0.036 0.000 0.970 59 D CA 1.703 55.728 54.000 0.042 0.000 0.851 59 D CB 0.117 40.935 40.800 0.031 0.000 0.943 59 D HN 0.842 nan 8.370 nan 0.000 0.488 60 S N 0.781 116.507 115.700 0.043 0.000 2.399 60 S HA -0.177 4.293 4.470 0.000 0.000 0.231 60 S C 1.848 176.471 174.600 0.039 0.000 1.022 60 S CA 0.653 58.877 58.200 0.040 0.000 0.983 60 S CB -0.353 62.875 63.200 0.048 0.000 0.803 60 S HN 0.287 nan 8.310 nan 0.000 0.480 61 Q N 0.929 120.760 119.800 0.052 0.000 2.291 61 Q HA 0.037 4.377 4.340 0.000 0.000 0.205 61 Q C 2.042 178.027 176.000 -0.024 0.000 0.970 61 Q CA 0.815 56.641 55.803 0.039 0.000 0.876 61 Q CB -0.144 28.643 28.738 0.083 0.000 0.935 61 Q HN 0.614 nan 8.270 nan 0.000 0.455 62 K N 1.034 121.422 120.400 -0.019 0.000 2.057 62 K HA -0.154 4.166 4.320 0.000 0.000 0.206 62 K C 2.033 178.614 176.600 -0.031 0.000 1.050 62 K CA 1.411 57.671 56.287 -0.046 0.000 0.935 62 K CB 0.014 32.504 32.500 -0.017 0.000 0.715 62 K HN 0.176 nan 8.250 nan 0.000 0.439 63 K N 0.186 120.581 120.400 -0.009 0.000 2.217 63 K HA 0.028 4.348 4.320 0.000 0.000 0.202 63 K C 1.974 178.572 176.600 -0.003 0.000 1.051 63 K CA 1.213 57.498 56.287 -0.003 0.000 0.952 63 K CB -0.028 32.476 32.500 0.006 0.000 0.736 63 K HN -0.014 nan 8.250 nan 0.000 0.453 64 A N 1.645 124.464 122.820 -0.001 0.000 2.016 64 A HA 0.073 4.393 4.320 0.000 0.000 0.217 64 A C 2.084 179.664 177.584 -0.006 0.000 1.162 64 A CA 0.610 52.650 52.037 0.005 0.000 0.662 64 A CB -0.448 18.564 19.000 0.020 0.000 0.812 64 A HN 0.278 nan 8.150 nan 0.000 0.450 65 I N -0.236 120.313 120.570 -0.035 0.000 2.286 65 I HA -0.201 3.969 4.170 0.000 0.000 0.248 65 I C 2.340 178.445 176.117 -0.019 0.000 1.115 65 I CA 1.072 62.344 61.300 -0.047 0.000 1.392 65 I CB -0.178 37.744 38.000 -0.129 0.000 1.065 65 I HN 0.275 nan 8.210 nan 0.000 0.418 66 E N 0.501 120.691 120.200 -0.017 0.000 2.072 66 E HA -0.212 4.138 4.350 0.000 0.000 0.190 66 E C 2.152 178.758 176.600 0.011 0.000 0.982 66 E CA 0.887 57.286 56.400 -0.002 0.000 0.803 66 E CB -0.347 29.352 29.700 -0.003 0.000 0.755 66 E HN 0.422 nan 8.360 nan 0.000 0.453 67 R N 0.264 120.769 120.500 0.009 0.000 2.081 67 R HA -0.143 4.197 4.340 0.000 0.000 0.235 67 R C 2.302 178.614 176.300 0.022 0.000 1.131 67 R CA 1.673 57.781 56.100 0.014 0.000 0.960 67 R CB -0.180 30.127 30.300 0.011 0.000 0.856 67 R HN 0.056 nan 8.270 nan 0.000 0.436 68 M N 1.138 120.751 119.600 0.021 0.000 2.117 68 M HA -0.108 4.372 4.480 0.000 0.000 0.262 68 M C 1.628 177.958 176.300 0.050 0.000 1.065 68 M CA 1.805 57.123 55.300 0.030 0.000 1.114 68 M CB -0.020 32.595 32.600 0.026 0.000 1.361 68 M HN 0.015 nan 8.290 nan 0.000 0.408 69 K N -0.171 120.260 120.400 0.051 0.000 2.097 69 K HA -0.152 4.168 4.320 0.000 0.000 0.206 69 K C 1.624 178.285 176.600 0.102 0.000 1.049 69 K CA 1.502 57.840 56.287 0.084 0.000 0.933 69 K CB -0.354 32.182 32.500 0.061 0.000 0.717 69 K HN 0.410 nan 8.250 nan 0.000 0.442 70 D N 0.134 120.572 120.400 0.063 0.000 2.117 70 D HA -0.109 4.532 4.640 0.000 0.000 0.197 70 D C 1.851 178.175 176.300 0.040 0.000 0.987 70 D CA 1.289 55.317 54.000 0.047 0.000 0.829 70 D CB -0.299 40.518 40.800 0.028 0.000 0.961 70 D HN 0.131 nan 8.370 nan 0.000 0.460 71 T N 1.305 115.883 114.554 0.041 0.000 2.746 71 T HA -0.050 4.300 4.350 0.000 0.000 0.267 71 T C 2.236 176.968 174.700 0.055 0.000 1.039 71 T CA 0.517 62.639 62.100 0.037 0.000 1.142 71 T CB -0.210 68.677 68.868 0.032 0.000 0.866 71 T HN 0.111 nan 8.240 nan 0.000 0.444 72 L N 0.438 121.715 121.223 0.089 0.000 2.093 72 L HA -0.030 4.310 4.340 0.000 0.000 0.208 72 L C 2.829 179.766 176.870 0.111 0.000 1.085 72 L CA 1.176 56.097 54.840 0.134 0.000 0.755 72 L CB -0.458 41.714 42.059 0.189 0.000 0.904 72 L HN 0.168 nan 8.230 nan 0.000 0.435 73 R N 0.407 120.935 120.500 0.046 0.000 2.073 73 R HA -0.210 4.130 4.340 0.000 0.000 0.234 73 R C 2.261 178.487 176.300 -0.124 0.000 1.134 73 R CA 1.730 57.694 56.100 -0.227 0.000 0.952 73 R CB -0.215 29.986 30.300 -0.166 0.000 0.850 73 R HN 0.206 nan 8.270 nan 0.000 0.433 74 I N 0.501 121.043 120.570 -0.048 0.000 2.500 74 I HA -0.130 4.040 4.170 0.000 0.000 0.252 74 I C 1.643 177.743 176.117 -0.029 0.000 1.142 74 I CA 1.513 62.788 61.300 -0.042 0.000 1.451 74 I CB -0.116 37.869 38.000 -0.024 0.000 1.093 74 I HN 0.140 nan 8.210 nan 0.000 0.430 75 T N -0.136 114.423 114.554 0.008 0.000 2.684 75 T HA -0.257 4.093 4.350 0.000 0.000 0.267 75 T C 1.731 176.441 174.700 0.018 0.000 1.036 75 T CA 2.109 64.224 62.100 0.025 0.000 1.148 75 T CB -0.577 68.330 68.868 0.064 0.000 0.863 75 T HN 0.470 nan 8.240 nan 0.000 0.436 76 Y N 1.840 122.100 120.300 -0.066 0.000 2.097 76 Y HA -0.104 4.446 4.550 -0.000 0.000 0.282 76 Y C 2.006 177.848 175.900 -0.096 0.000 1.152 76 Y CA 1.201 59.250 58.100 -0.085 0.000 1.136 76 Y CB -0.632 37.733 38.460 -0.157 0.000 0.975 76 Y HN 0.137 nan 8.280 nan 0.000 0.498 77 L N -0.386 120.660 121.223 -0.295 0.000 2.131 77 L HA -0.176 4.164 4.340 0.000 0.000 0.210 77 L C 2.223 178.941 176.870 -0.254 0.000 1.092 77 L CA 1.860 56.505 54.840 -0.324 0.000 0.759 77 L CB -0.897 41.072 42.059 -0.150 0.000 0.903 77 L HN 0.409 nan 8.230 nan 0.000 0.435 78 T N -4.587 109.864 114.554 -0.171 0.000 3.107 78 T HA 0.075 4.425 4.350 0.000 0.000 0.249 78 T C 0.661 175.295 174.700 -0.111 0.000 1.096 78 T CA -0.168 61.862 62.100 -0.118 0.000 1.012 78 T CB -0.024 68.802 68.868 -0.070 0.000 0.977 78 T HN 0.365 nan 8.240 nan 0.000 0.527 79 E N 0.895 121.003 120.200 -0.154 0.000 2.586 79 E HA -0.152 4.198 4.350 0.000 0.000 0.259 79 E C -0.702 175.877 176.600 -0.034 0.000 1.107 79 E CA 0.467 56.803 56.400 -0.106 0.000 0.754 79 E CB -2.252 27.391 29.700 -0.096 0.000 1.335 79 E HN 0.556 nan 8.360 nan 0.000 0.411 80 T N 1.282 115.825 114.554 -0.019 0.000 2.916 80 T HA 0.111 4.461 4.350 0.000 0.000 0.303 80 T C 0.523 175.248 174.700 0.042 0.000 1.025 80 T CA -0.047 62.057 62.100 0.008 0.000 1.142 80 T CB 0.809 69.680 68.868 0.007 0.000 0.947 80 T HN 0.051 nan 8.240 nan 0.000 0.544 81 K N 2.736 123.160 120.400 0.040 0.000 2.322 81 K HA 0.309 4.629 4.320 0.000 0.000 0.283 81 K C -0.029 176.604 176.600 0.056 0.000 1.042 81 K CA -0.272 56.052 56.287 0.060 0.000 0.958 81 K CB 0.856 33.378 32.500 0.037 0.000 0.984 81 K HN 0.514 nan 8.250 nan 0.000 0.473 82 I N 2.440 123.060 120.570 0.083 0.000 2.428 82 I HA -0.073 4.097 4.170 0.000 0.000 0.289 82 I C 1.217 177.325 176.117 -0.016 0.000 1.019 82 I CA 0.084 61.412 61.300 0.046 0.000 1.351 82 I CB 1.122 39.179 38.000 0.095 0.000 1.412 82 I HN 0.717 nan 8.210 nan 0.000 0.513 83 D N 5.380 125.763 120.400 -0.028 0.000 2.255 83 D HA 0.077 4.717 4.640 0.000 0.000 0.224 83 D C 0.171 176.429 176.300 -0.070 0.000 0.997 83 D CA 1.429 55.403 54.000 -0.042 0.000 0.906 83 D CB 0.494 41.277 40.800 -0.029 0.000 1.047 83 D HN 0.362 nan 8.370 nan 0.000 0.458 84 K N -0.315 120.042 120.400 -0.072 0.000 2.395 84 K HA 0.569 4.889 4.320 0.000 0.000 0.247 84 K C -0.987 175.543 176.600 -0.117 0.000 0.973 84 K CA -0.789 55.447 56.287 -0.086 0.000 0.828 84 K CB 2.628 35.089 32.500 -0.065 0.000 1.272 84 K HN 0.043 nan 8.250 nan 0.000 0.439 85 L N 1.243 122.378 121.223 -0.146 0.000 2.362 85 L HA 0.416 4.756 4.340 0.000 0.000 0.275 85 L C -0.725 176.053 176.870 -0.154 0.000 0.998 85 L CA -1.033 53.681 54.840 -0.210 0.000 0.820 85 L CB 1.939 43.737 42.059 -0.434 0.000 1.270 85 L HN 0.702 nan 8.230 nan 0.000 0.415 86 c N 5.358 123.847 118.600 -0.184 0.000 2.285 86 c HA 0.734 5.304 4.570 0.000 0.000 0.335 86 c C 0.111 174.025 174.090 -0.293 0.000 1.267 86 c CA -0.467 55.743 56.329 -0.200 0.000 1.762 86 c CB -0.084 42.287 42.510 -0.232 0.000 2.365 86 c HN 0.591 nan 8.230 nan 0.000 0.527 87 V N 4.685 124.478 119.914 -0.201 0.000 2.823 87 V HA 0.685 4.805 4.120 0.000 0.000 0.312 87 V C -0.721 175.289 176.094 -0.140 0.000 1.072 87 V CA -0.881 61.319 62.300 -0.167 0.000 0.937 87 V CB 1.618 33.475 31.823 0.057 0.000 1.013 87 V HN 0.908 nan 8.190 nan 0.000 0.430 88 W N 3.688 125.036 121.300 0.081 0.000 2.345 88 W HA 0.302 4.962 4.660 -0.000 0.000 0.308 88 W C 0.689 177.278 176.519 0.115 0.000 1.273 88 W CA -0.123 57.270 57.345 0.080 0.000 1.243 88 W CB 0.947 30.437 29.460 0.051 0.000 1.260 88 W HN 1.028 nan 8.180 nan 0.000 0.509 89 N N 0.899 119.780 118.700 0.302 0.000 2.461 89 N HA -0.169 4.571 4.740 0.000 0.000 0.188 89 N C 0.375 175.997 175.510 0.186 0.000 1.134 89 N CA 0.304 53.497 53.050 0.238 0.000 0.878 89 N CB -0.393 38.211 38.487 0.194 0.000 0.972 89 N HN 0.232 nan 8.380 nan 0.000 0.456 90 N N -0.543 118.270 118.700 0.188 0.000 2.276 90 N HA 0.118 4.858 4.740 0.000 0.000 0.212 90 N C -0.807 174.752 175.510 0.082 0.000 1.127 90 N CA -0.151 52.966 53.050 0.112 0.000 0.834 90 N CB 0.272 38.808 38.487 0.083 0.000 1.014 90 N HN 0.069 nan 8.380 nan 0.000 0.491 91 K N -0.820 119.647 120.400 0.111 0.000 2.422 91 K HA 0.503 4.823 4.320 0.000 0.000 0.251 91 K C -1.136 175.511 176.600 0.078 0.000 0.933 91 K CA -0.443 55.893 56.287 0.082 0.000 0.798 91 K CB 2.042 34.601 32.500 0.098 0.000 1.238 91 K HN -0.131 nan 8.250 nan 0.000 0.428 92 T N 3.815 118.395 114.554 0.044 0.000 2.772 92 T HA 0.398 4.748 4.350 0.000 0.000 0.288 92 T C -2.317 172.386 174.700 0.006 0.000 0.994 92 T CA -1.510 60.602 62.100 0.021 0.000 0.951 92 T CB 0.896 69.770 68.868 0.010 0.000 0.933 92 T HN 0.355 nan 8.240 nan 0.000 0.447 93 P HA 0.145 nan 4.420 nan 0.000 0.270 93 P C 0.092 177.422 177.300 0.049 0.000 1.223 93 P CA -0.419 62.664 63.100 -0.028 0.000 0.785 93 P CB 0.410 32.065 31.700 -0.075 0.000 0.923 94 N N -0.501 118.243 118.700 0.074 0.000 2.395 94 N HA 0.116 4.856 4.740 0.000 0.000 0.246 94 N C -0.045 175.638 175.510 0.290 0.000 1.246 94 N CA 0.185 53.366 53.050 0.218 0.000 0.879 94 N CB 0.211 38.884 38.487 0.309 0.000 1.098 94 N HN 0.288 nan 8.380 nan 0.000 0.444 95 S N 1.289 117.182 115.700 0.321 0.000 2.462 95 S HA 0.372 4.842 4.470 0.000 0.000 0.294 95 S C -0.046 174.730 174.600 0.293 0.000 1.144 95 S CA -0.758 57.648 58.200 0.343 0.000 1.088 95 S CB 0.398 63.855 63.200 0.428 0.000 1.009 95 S HN 0.293 nan 8.310 nan 0.000 0.484 96 I N 4.105 124.782 120.570 0.177 0.000 2.533 96 I HA 0.140 4.310 4.170 0.000 0.000 0.284 96 I C 1.111 177.169 176.117 -0.099 0.000 1.109 96 I CA -0.122 61.173 61.300 -0.008 0.000 1.412 96 I CB 1.085 39.084 38.000 -0.002 0.000 1.396 96 I HN 0.829 nan 8.210 nan 0.000 0.543 97 A N 5.455 128.004 122.820 -0.451 0.000 2.013 97 A HA 0.708 5.028 4.320 0.000 0.000 0.204 97 A C 0.770 178.140 177.584 -0.357 0.000 1.262 97 A CA 0.677 52.288 52.037 -0.709 0.000 0.800 97 A CB 0.325 18.436 19.000 -1.482 0.000 0.909 97 A HN 0.746 nan 8.150 nan 0.000 0.472 98 A N -1.071 121.580 122.820 -0.283 0.000 2.612 98 A HA 0.708 5.028 4.320 0.000 0.000 0.293 98 A C -1.381 176.121 177.584 -0.136 0.000 1.075 98 A CA -0.260 51.675 52.037 -0.170 0.000 0.680 98 A CB 0.744 19.651 19.000 -0.155 0.000 1.279 98 A HN 0.649 nan 8.150 nan 0.000 0.411 99 I N 0.818 121.336 120.570 -0.086 0.000 2.686 99 I HA 0.689 4.859 4.170 0.000 0.000 0.295 99 I C -0.442 175.647 176.117 -0.046 0.000 1.114 99 I CA -0.246 61.015 61.300 -0.066 0.000 1.038 99 I CB 2.287 40.267 38.000 -0.034 0.000 1.238 99 I HN 0.966 nan 8.210 nan 0.000 0.420 100 S N 6.709 122.383 115.700 -0.042 0.000 2.548 100 S HA 0.827 5.297 4.470 0.000 0.000 0.286 100 S C -0.948 173.641 174.600 -0.018 0.000 1.098 100 S CA -0.852 57.331 58.200 -0.028 0.000 0.930 100 S CB 2.124 65.305 63.200 -0.032 0.000 1.070 100 S HN 0.610 nan 8.310 nan 0.000 0.480 101 M N 1.938 121.533 119.600 -0.009 0.000 2.501 101 M HA 0.571 5.051 4.480 0.000 0.000 0.293 101 M C -1.139 175.159 176.300 -0.005 0.000 1.192 101 M CA -0.457 54.842 55.300 -0.002 0.000 0.886 101 M CB 2.842 35.447 32.600 0.007 0.000 1.710 101 M HN 0.919 nan 8.290 nan 0.000 0.457 102 K N 0.728 121.126 120.400 -0.004 0.000 2.482 102 K HA 0.716 5.036 4.320 0.000 0.000 0.257 102 K C -0.772 175.827 176.600 -0.003 0.000 0.969 102 K CA -1.064 55.220 56.287 -0.005 0.000 0.842 102 K CB 1.454 33.950 32.500 -0.007 0.000 1.359 102 K HN 0.725 nan 8.250 nan 0.000 0.441 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667