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 1iiq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 1.009 120.817 119.800 0.013 0.000 2.347 2 Q HA 0.601 4.944 4.340 0.004 0.000 0.262 2 Q C -0.920 175.086 176.000 0.010 0.000 0.980 2 Q CA -0.610 55.198 55.803 0.009 0.000 0.867 2 Q CB 0.800 29.547 28.738 0.016 0.000 1.242 2 Q HN 0.375 nan 8.270 nan 0.000 0.453 3 I N 3.446 124.014 120.570 -0.002 0.000 2.312 3 I HA 0.218 4.391 4.170 0.004 0.000 0.290 3 I C 0.496 176.602 176.117 -0.018 0.000 1.008 3 I CA -0.461 60.838 61.300 -0.002 0.000 1.226 3 I CB 1.754 39.747 38.000 -0.011 0.000 1.371 3 I HN 0.570 nan 8.210 nan 0.000 0.468 4 T N 6.023 120.576 114.554 -0.001 0.000 2.788 4 T HA 0.371 4.723 4.350 0.004 0.000 0.287 4 T C 0.891 175.532 174.700 -0.098 0.000 1.007 4 T CA -0.054 62.010 62.100 -0.060 0.000 1.005 4 T CB 0.632 69.513 68.868 0.023 0.000 1.012 4 T HN 0.434 nan 8.240 nan 0.000 0.530 5 L N 1.027 122.099 121.223 -0.252 0.000 2.965 5 L HA 0.266 4.608 4.340 0.004 0.000 0.254 5 L C 1.097 177.873 176.870 -0.157 0.000 1.220 5 L CA -0.232 54.490 54.840 -0.196 0.000 1.023 5 L CB 0.020 41.942 42.059 -0.228 0.000 1.355 5 L HN 0.770 nan 8.230 nan 0.000 0.545 6 W N 0.606 121.899 121.300 -0.011 0.000 2.402 6 W HA -0.083 4.579 4.660 0.003 0.000 0.286 6 W C 1.099 177.611 176.519 -0.012 0.000 1.221 6 W CA 0.040 57.378 57.345 -0.011 0.000 1.257 6 W CB 0.184 29.640 29.460 -0.008 0.000 1.120 6 W HN 0.196 nan 8.180 nan 0.000 0.551 7 Q N -1.042 118.874 119.800 0.194 0.000 2.445 7 Q HA 0.374 4.716 4.340 0.004 0.000 0.281 7 Q C -0.329 175.703 176.000 0.052 0.000 1.101 7 Q CA -0.934 54.934 55.803 0.108 0.000 0.833 7 Q CB 1.034 29.828 28.738 0.093 0.000 1.416 7 Q HN -0.134 nan 8.270 nan 0.000 0.451 8 R N 1.947 122.467 120.500 0.032 0.000 2.570 8 R HA 0.123 4.465 4.340 0.004 0.000 0.277 8 R C -1.898 174.408 176.300 0.008 0.000 1.039 8 R CA -0.978 55.129 56.100 0.011 0.000 1.065 8 R CB -0.024 30.280 30.300 0.007 0.000 0.964 8 R HN 0.367 nan 8.270 nan 0.000 0.428 9 P HA 0.063 nan 4.420 nan 0.000 0.244 9 P C -0.818 176.479 177.300 -0.005 0.000 1.769 9 P CA 0.219 63.315 63.100 -0.006 0.000 1.102 9 P CB 0.161 31.849 31.700 -0.020 0.000 1.937 10 L N 3.446 124.670 121.223 0.002 0.000 2.289 10 L HA 0.521 4.863 4.340 0.004 0.000 0.285 10 L C 0.825 177.697 176.870 0.003 0.000 1.049 10 L CA -0.868 53.973 54.840 0.001 0.000 0.804 10 L CB 1.700 43.761 42.059 0.004 0.000 1.195 10 L HN 0.128 nan 8.230 nan 0.000 0.428 11 V N -0.680 119.234 119.914 0.001 0.000 3.102 11 V HA 0.635 4.757 4.120 0.004 0.000 0.312 11 V C -0.142 175.955 176.094 0.004 0.000 1.135 11 V CA -0.630 61.672 62.300 0.004 0.000 1.022 11 V CB 1.931 33.755 31.823 0.001 0.000 1.056 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 4.079 118.638 114.554 0.008 0.000 2.882 12 T HA 0.734 5.086 4.350 0.004 0.000 0.287 12 T C -0.009 174.696 174.700 0.009 0.000 0.992 12 T CA 0.017 62.121 62.100 0.007 0.000 1.076 12 T CB 0.822 69.695 68.868 0.009 0.000 0.961 12 T HN 0.984 nan 8.240 nan 0.000 0.490 13 I N -0.765 119.808 120.570 0.005 0.000 3.002 13 I HA 0.787 4.960 4.170 0.004 0.000 0.310 13 I C -0.873 175.246 176.117 0.002 0.000 1.087 13 I CA -1.326 59.978 61.300 0.006 0.000 1.017 13 I CB 2.413 40.414 38.000 0.002 0.000 1.226 13 I HN 0.379 nan 8.210 nan 0.000 0.443 14 K N 4.091 124.493 120.400 0.003 0.000 2.463 14 K HA 0.710 5.032 4.320 0.004 0.000 0.255 14 K C -1.916 174.680 176.600 -0.007 0.000 0.942 14 K CA -0.661 55.624 56.287 -0.002 0.000 0.814 14 K CB 2.367 34.867 32.500 0.001 0.000 1.122 14 K HN 0.814 nan 8.250 nan 0.000 0.425 15 I N 2.247 122.807 120.570 -0.016 0.000 2.692 15 I HA 0.335 4.507 4.170 0.004 0.000 0.293 15 I C 0.310 176.405 176.117 -0.036 0.000 1.200 15 I CA -0.039 61.245 61.300 -0.026 0.000 1.036 15 I CB 1.886 39.867 38.000 -0.032 0.000 1.258 15 I HN 0.854 nan 8.210 nan 0.000 0.421 16 G N 4.729 113.505 108.800 -0.040 0.000 2.379 16 G HA2 -0.130 3.832 3.960 0.004 0.000 0.297 16 G HA3 -0.130 3.832 3.960 0.004 0.000 0.297 16 G C 1.047 175.927 174.900 -0.034 0.000 1.004 16 G CA 0.684 45.757 45.100 -0.045 0.000 0.921 16 G HN 2.156 nan 8.290 nan 0.000 0.511 17 G N -2.175 106.611 108.800 -0.023 0.000 2.155 17 G HA2 -0.241 3.721 3.960 0.004 0.000 0.257 17 G HA3 -0.241 3.721 3.960 0.004 0.000 0.257 17 G C 0.163 175.052 174.900 -0.018 0.000 0.983 17 G CA 1.130 46.219 45.100 -0.018 0.000 0.676 17 G HN 1.197 nan 8.290 nan 0.000 0.528 18 Q N -0.787 119.000 119.800 -0.022 0.000 2.342 18 Q HA 0.726 5.068 4.340 0.004 0.000 0.267 18 Q C -0.078 175.913 176.000 -0.016 0.000 1.038 18 Q CA -0.828 54.963 55.803 -0.020 0.000 0.832 18 Q CB 2.149 30.871 28.738 -0.027 0.000 1.323 18 Q HN 0.282 nan 8.270 nan 0.000 0.448 19 L N 2.342 123.558 121.223 -0.012 0.000 2.289 19 L HA 0.525 4.867 4.340 0.004 0.000 0.285 19 L C -0.346 176.518 176.870 -0.010 0.000 1.049 19 L CA -0.241 54.594 54.840 -0.008 0.000 0.804 19 L CB 0.895 42.951 42.059 -0.005 0.000 1.195 19 L HN 0.470 nan 8.230 nan 0.000 0.428 20 K N 2.137 122.532 120.400 -0.009 0.000 2.512 20 K HA 0.376 4.698 4.320 0.004 0.000 0.263 20 K C -1.255 175.342 176.600 -0.006 0.000 0.966 20 K CA -0.864 55.417 56.287 -0.010 0.000 0.851 20 K CB 2.822 35.313 32.500 -0.015 0.000 1.395 20 K HN 0.452 nan 8.250 nan 0.000 0.440 21 E N 1.137 121.333 120.200 -0.006 0.000 2.216 21 E HA 0.584 4.936 4.350 0.004 0.000 0.279 21 E C -1.545 175.052 176.600 -0.006 0.000 0.997 21 E CA -0.603 55.795 56.400 -0.004 0.000 0.817 21 E CB 1.336 31.034 29.700 -0.003 0.000 1.096 21 E HN 0.619 nan 8.360 nan 0.000 0.393 22 A N 4.002 126.819 122.820 -0.005 0.000 2.539 22 A HA 0.490 4.813 4.320 0.004 0.000 0.296 22 A C -1.729 175.851 177.584 -0.008 0.000 1.073 22 A CA -0.798 51.235 52.037 -0.007 0.000 0.700 22 A CB 1.388 20.384 19.000 -0.008 0.000 1.296 22 A HN 0.585 nan 8.150 nan 0.000 0.405 23 L N 1.686 122.903 121.223 -0.010 0.000 2.276 23 L HA 0.537 4.879 4.340 0.004 0.000 0.286 23 L C -0.698 176.164 176.870 -0.015 0.000 1.061 23 L CA -0.221 54.612 54.840 -0.012 0.000 0.807 23 L CB 0.668 42.720 42.059 -0.013 0.000 1.177 23 L HN 0.583 nan 8.230 nan 0.000 0.429 24 L N 5.007 126.220 121.223 -0.018 0.000 2.325 24 L HA 0.267 4.609 4.340 0.004 0.000 0.284 24 L C -0.476 176.380 176.870 -0.024 0.000 1.089 24 L CA -0.106 54.721 54.840 -0.022 0.000 0.836 24 L CB 0.362 42.406 42.059 -0.026 0.000 1.184 24 L HN 0.595 nan 8.230 nan 0.000 0.444 25 D N 1.948 122.334 120.400 -0.023 0.000 2.461 25 D HA 0.106 4.748 4.640 0.004 0.000 0.240 25 D C 1.214 177.500 176.300 -0.024 0.000 1.094 25 D CA -0.428 53.557 54.000 -0.025 0.000 0.868 25 D CB 1.451 42.237 40.800 -0.024 0.000 1.062 25 D HN 0.565 nan 8.370 nan 0.000 0.530 26 T N -0.118 114.420 114.554 -0.026 0.000 3.007 26 T HA 0.014 4.367 4.350 0.004 0.000 0.270 26 T C 1.643 176.330 174.700 -0.021 0.000 1.107 26 T CA 0.645 62.732 62.100 -0.022 0.000 1.118 26 T CB 0.044 68.899 68.868 -0.022 0.000 0.889 26 T HN 0.310 nan 8.240 nan 0.000 0.506 27 G N 0.484 109.268 108.800 -0.027 0.000 3.042 27 G HA2 0.521 4.484 3.960 0.004 0.000 0.212 27 G HA3 0.521 4.484 3.960 0.004 0.000 0.212 27 G C 0.376 175.260 174.900 -0.027 0.000 1.166 27 G CA -0.009 45.074 45.100 -0.028 0.000 0.767 27 G HN 0.800 nan 8.290 nan 0.000 0.546 28 A N 0.358 123.165 122.820 -0.022 0.000 2.271 28 A HA 0.543 4.865 4.320 0.004 0.000 0.317 28 A C 0.622 178.199 177.584 -0.011 0.000 1.245 28 A CA -0.493 51.532 52.037 -0.020 0.000 0.857 28 A CB 0.930 19.919 19.000 -0.018 0.000 1.175 28 A HN 0.031 nan 8.150 nan 0.000 0.512 29 D N 0.924 121.320 120.400 -0.007 0.000 2.144 29 D HA -0.050 4.592 4.640 0.004 0.000 0.200 29 D C 0.091 176.395 176.300 0.007 0.000 0.978 29 D CA 1.556 55.557 54.000 0.002 0.000 0.833 29 D CB 0.249 41.053 40.800 0.007 0.000 0.961 29 D HN 0.648 nan 8.370 nan 0.000 0.470 30 D N -0.590 119.815 120.400 0.008 0.000 2.392 30 D HA 0.265 4.907 4.640 0.004 0.000 0.246 30 D C -0.306 176.000 176.300 0.011 0.000 1.013 30 D CA -0.332 53.677 54.000 0.016 0.000 0.993 30 D CB 1.348 42.163 40.800 0.025 0.000 1.219 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 T N 0.536 115.101 114.554 0.018 0.000 2.767 31 T HA 0.457 4.809 4.350 0.004 0.000 0.284 31 T C -0.225 174.486 174.700 0.019 0.000 0.973 31 T CA -0.505 61.603 62.100 0.014 0.000 0.996 31 T CB 0.886 69.764 68.868 0.016 0.000 0.927 31 T HN 0.058 nan 8.240 nan 0.000 0.456 32 V N 5.448 125.368 119.914 0.010 0.000 2.531 32 V HA 0.531 4.654 4.120 0.004 0.000 0.301 32 V C -0.389 175.706 176.094 0.001 0.000 1.034 32 V CA -0.885 61.421 62.300 0.011 0.000 0.865 32 V CB 1.536 33.363 31.823 0.006 0.000 0.995 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 3.511 124.734 121.223 -0.001 0.000 2.333 33 L HA 0.605 4.947 4.340 0.004 0.000 0.269 33 L C 0.595 177.454 176.870 -0.018 0.000 1.010 33 L CA -0.798 54.033 54.840 -0.014 0.000 0.818 33 L CB 2.048 44.093 42.059 -0.024 0.000 1.306 33 L HN 0.813 nan 8.230 nan 0.000 0.430 34 E N 0.958 121.145 120.200 -0.022 0.000 2.425 34 E HA 0.052 4.405 4.350 0.004 0.000 0.258 34 E C -0.715 175.865 176.600 -0.034 0.000 1.151 34 E CA -0.786 55.599 56.400 -0.024 0.000 0.958 34 E CB 0.476 30.163 29.700 -0.022 0.000 0.968 34 E HN 0.304 nan 8.360 nan 0.000 0.451 35 E N 1.487 121.666 120.200 -0.035 0.000 2.765 35 E HA -0.064 4.289 4.350 0.004 0.000 0.256 35 E C 0.098 176.665 176.600 -0.054 0.000 0.935 35 E CA 0.977 57.349 56.400 -0.047 0.000 0.954 35 E CB 0.018 29.692 29.700 -0.043 0.000 0.908 35 E HN 0.546 nan 8.360 nan 0.000 0.500 36 M N -0.575 118.981 119.600 -0.074 0.000 2.895 36 M HA 0.351 4.833 4.480 0.004 0.000 0.271 36 M C -0.791 175.437 176.300 -0.121 0.000 1.174 36 M CA -0.906 54.343 55.300 -0.085 0.000 0.816 36 M CB 1.863 34.409 32.600 -0.089 0.000 1.647 36 M HN 0.115 nan 8.290 nan 0.000 0.506 37 S N 0.799 116.428 115.700 -0.119 0.000 2.541 37 S HA 0.862 5.334 4.470 0.004 0.000 0.283 37 S C -1.055 173.404 174.600 -0.236 0.000 1.196 37 S CA -0.623 57.493 58.200 -0.140 0.000 1.062 37 S CB 0.688 63.846 63.200 -0.070 0.000 1.009 37 S HN 0.617 nan 8.310 nan 0.000 0.502 38 L N 4.456 125.447 121.223 -0.388 0.000 2.376 38 L HA 0.625 4.967 4.340 0.004 0.000 0.258 38 L C -2.155 174.563 176.870 -0.253 0.000 1.013 38 L CA -2.162 52.376 54.840 -0.503 0.000 0.822 38 L CB 2.603 44.002 42.059 -1.100 0.000 1.388 38 L HN 0.559 nan 8.230 nan 0.000 0.413 39 P HA 0.454 nan 4.420 nan 0.000 0.279 39 P C -0.153 177.269 177.300 0.203 0.000 1.252 39 P CA 0.175 63.312 63.100 0.062 0.000 0.811 39 P CB 1.643 33.361 31.700 0.031 0.000 1.035 40 G N 1.134 110.065 108.800 0.219 0.000 2.685 40 G HA2 -0.136 3.826 3.960 0.004 0.000 0.387 40 G HA3 -0.136 3.826 3.960 0.004 0.000 0.387 40 G C -0.692 174.384 174.900 0.293 0.000 1.324 40 G CA -0.839 44.400 45.100 0.230 0.000 0.878 40 G HN 0.707 nan 8.290 nan 0.000 0.527 41 R N -0.364 120.230 120.500 0.156 0.000 2.637 41 R HA 0.626 4.968 4.340 0.004 0.000 0.269 41 R C 0.322 176.625 176.300 0.005 0.000 1.089 41 R CA 0.406 56.517 56.100 0.019 0.000 1.177 41 R CB 0.745 31.000 30.300 -0.073 0.000 1.091 41 R HN 0.807 nan 8.270 nan 0.000 0.540 42 W N -0.022 121.123 121.300 -0.258 0.000 3.075 42 W HA 0.470 5.132 4.660 0.003 0.000 0.334 42 W C -1.598 174.762 176.519 -0.266 0.000 1.243 42 W CA -1.087 55.972 57.345 -0.476 0.000 1.170 42 W CB 0.802 29.624 29.460 -1.064 0.000 1.452 42 W HN 0.536 nan 8.180 nan 0.000 0.572 43 K N 1.362 121.810 120.400 0.080 0.000 2.426 43 K HA 0.628 4.950 4.320 0.004 0.000 0.251 43 K C -2.861 173.894 176.600 0.259 0.000 0.941 43 K CA -1.830 54.468 56.287 0.019 0.000 0.808 43 K CB 2.810 35.281 32.500 -0.049 0.000 1.265 43 K HN 0.018 nan 8.250 nan 0.000 0.432 44 P HA 0.133 nan 4.420 nan 0.000 0.274 44 P C -1.303 176.068 177.300 0.118 0.000 1.231 44 P CA -0.250 62.989 63.100 0.232 0.000 0.790 44 P CB 1.015 32.840 31.700 0.208 0.000 0.951 45 K N 1.480 121.940 120.400 0.100 0.000 2.551 45 K HA 0.507 4.830 4.320 0.004 0.000 0.269 45 K C -1.199 175.452 176.600 0.084 0.000 0.949 45 K CA -0.729 55.605 56.287 0.079 0.000 0.849 45 K CB 1.599 34.145 32.500 0.077 0.000 1.411 45 K HN 0.314 nan 8.250 nan 0.000 0.432 46 M N 5.080 124.737 119.600 0.095 0.000 2.227 46 M HA 0.439 4.922 4.480 0.004 0.000 0.335 46 M C -0.464 175.983 176.300 0.246 0.000 1.053 46 M CA -0.720 54.668 55.300 0.148 0.000 0.973 46 M CB 0.956 33.600 32.600 0.073 0.000 1.623 46 M HN 0.597 nan 8.290 nan 0.000 0.434 47 I N -0.255 120.469 120.570 0.257 0.000 2.646 47 I HA 1.020 5.192 4.170 0.004 0.000 0.299 47 I C -0.032 176.109 176.117 0.040 0.000 1.036 47 I CA -0.805 60.601 61.300 0.176 0.000 1.074 47 I CB 2.317 40.356 38.000 0.066 0.000 1.258 47 I HN 0.619 nan 8.210 nan 0.000 0.430 48 G N 1.688 110.307 108.800 -0.300 0.000 2.600 48 G HA2 0.858 4.820 3.960 0.004 0.000 0.303 48 G HA3 0.858 4.820 3.960 0.004 0.000 0.303 48 G C -0.758 173.884 174.900 -0.430 0.000 1.253 48 G CA -0.559 44.042 45.100 -0.831 0.000 0.974 48 G HN 1.148 nan 8.290 nan 0.000 0.483 49 G N -1.271 107.292 108.800 -0.394 0.000 2.588 49 G HA2 0.368 4.330 3.960 0.004 0.000 0.281 49 G HA3 0.368 4.330 3.960 0.004 0.000 0.281 49 G C 0.616 175.407 174.900 -0.182 0.000 1.223 49 G CA -0.338 44.632 45.100 -0.218 0.000 0.871 49 G HN 0.421 nan 8.290 nan 0.000 0.492 50 I N 1.563 122.065 120.570 -0.113 0.000 2.185 50 I HA -0.156 4.016 4.170 0.004 0.000 0.246 50 I C 2.962 179.037 176.117 -0.071 0.000 1.088 50 I CA 2.473 63.724 61.300 -0.082 0.000 1.347 50 I CB -1.370 36.596 38.000 -0.056 0.000 1.041 50 I HN 0.633 nan 8.210 nan 0.000 0.415 51 G N -0.589 108.170 108.800 -0.067 0.000 2.462 51 G HA2 0.137 4.100 3.960 0.004 0.000 0.220 51 G HA3 0.137 4.100 3.960 0.004 0.000 0.220 51 G C 0.985 175.869 174.900 -0.026 0.000 1.121 51 G CA 1.098 46.174 45.100 -0.040 0.000 0.758 51 G HN 0.747 nan 8.290 nan 0.000 0.559 52 G N -1.539 107.212 108.800 -0.083 0.000 2.297 52 G HA2 0.147 4.109 3.960 0.004 0.000 0.209 52 G HA3 0.147 4.109 3.960 0.004 0.000 0.209 52 G C -0.787 173.997 174.900 -0.194 0.000 1.267 52 G CA -0.632 44.438 45.100 -0.050 0.000 1.127 52 G HN 0.308 nan 8.290 nan 0.000 0.498 53 F N 0.787 120.739 119.950 0.003 0.000 2.483 53 F HA 0.845 5.372 4.527 0.000 0.000 0.329 53 F C 0.955 176.757 175.800 0.003 0.000 1.064 53 F CA -0.427 57.576 58.000 0.004 0.000 0.986 53 F CB 1.827 40.831 39.000 0.006 0.000 1.218 53 F HN 0.656 nan 8.300 nan 0.000 0.484 54 I N -0.875 119.813 120.570 0.195 0.000 2.769 54 I HA 0.569 4.741 4.170 0.004 0.000 0.298 54 I C -1.215 174.969 176.117 0.111 0.000 1.128 54 I CA -1.156 60.211 61.300 0.111 0.000 1.031 54 I CB 2.266 40.298 38.000 0.053 0.000 1.235 54 I HN 0.482 nan 8.210 nan 0.000 0.423 55 K N 4.399 124.843 120.400 0.074 0.000 2.201 55 K HA 0.721 5.043 4.320 0.004 0.000 0.278 55 K C -0.806 175.815 176.600 0.035 0.000 1.027 55 K CA -0.575 55.749 56.287 0.062 0.000 0.909 55 K CB 1.537 34.066 32.500 0.050 0.000 1.062 55 K HN 0.698 nan 8.250 nan 0.000 0.465 56 V N 0.519 120.455 119.914 0.037 0.000 3.141 56 V HA 0.632 4.754 4.120 0.004 0.000 0.312 56 V C -1.035 175.055 176.094 -0.008 0.000 1.157 56 V CA -1.275 61.029 62.300 0.007 0.000 1.041 56 V CB 1.804 33.644 31.823 0.028 0.000 1.071 56 V HN 0.783 nan 8.190 nan 0.000 0.441 57 R N 1.470 121.922 120.500 -0.080 0.000 2.346 57 R HA 0.495 4.838 4.340 0.004 0.000 0.311 57 R C -0.708 175.575 176.300 -0.028 0.000 0.983 57 R CA -0.459 55.544 56.100 -0.161 0.000 0.880 57 R CB 1.809 31.708 30.300 -0.669 0.000 1.100 57 R HN 0.894 nan 8.270 nan 0.000 0.453 58 Q N 3.470 123.280 119.800 0.017 0.000 2.314 58 Q HA 0.221 4.564 4.340 0.004 0.000 0.259 58 Q C -1.479 174.503 176.000 -0.029 0.000 0.951 58 Q CA -0.466 55.367 55.803 0.051 0.000 0.909 58 Q CB 0.776 29.555 28.738 0.069 0.000 1.236 58 Q HN 0.513 nan 8.270 nan 0.000 0.444 59 Y N 2.246 122.616 120.300 0.115 0.000 2.377 59 Y HA 0.356 4.908 4.550 0.003 0.000 0.339 59 Y C -0.138 175.808 175.900 0.076 0.000 1.011 59 Y CA -0.740 57.430 58.100 0.116 0.000 1.093 59 Y CB 1.596 40.109 38.460 0.088 0.000 1.201 59 Y HN 0.589 nan 8.280 nan 0.000 0.455 60 D N 1.857 122.380 120.400 0.205 0.000 2.384 60 D HA 0.182 4.824 4.640 0.004 0.000 0.250 60 D C -0.371 175.998 176.300 0.116 0.000 1.029 60 D CA -0.365 53.712 54.000 0.129 0.000 0.990 60 D CB 1.195 42.045 40.800 0.084 0.000 1.175 60 D HN 0.440 nan 8.370 nan 0.000 0.532 61 Q N -0.035 119.812 119.800 0.080 0.000 2.451 61 Q HA -0.159 4.183 4.340 0.004 0.000 0.305 61 Q C -0.596 175.440 176.000 0.061 0.000 1.345 61 Q CA 0.650 56.490 55.803 0.062 0.000 0.854 61 Q CB -1.289 27.483 28.738 0.056 0.000 1.162 61 Q HN 0.404 nan 8.270 nan 0.000 0.440 62 I N 1.074 121.680 120.570 0.060 0.000 2.353 62 I HA 0.282 4.454 4.170 0.004 0.000 0.293 62 I C 1.001 177.133 176.117 0.024 0.000 0.992 62 I CA -0.741 60.582 61.300 0.038 0.000 1.268 62 I CB 1.102 39.120 38.000 0.031 0.000 1.387 62 I HN 0.106 nan 8.210 nan 0.000 0.478 63 L N 7.042 128.273 121.223 0.014 0.000 2.305 63 L HA 0.556 4.898 4.340 0.004 0.000 0.281 63 L C -0.082 176.792 176.870 0.006 0.000 1.085 63 L CA -0.189 54.659 54.840 0.012 0.000 0.813 63 L CB 1.302 43.367 42.059 0.010 0.000 1.157 63 L HN 0.485 nan 8.230 nan 0.000 0.436 64 I N 2.179 122.757 120.570 0.012 0.000 2.802 64 I HA 0.384 4.557 4.170 0.004 0.000 0.298 64 I C -1.183 174.946 176.117 0.021 0.000 1.176 64 I CA -0.382 60.924 61.300 0.010 0.000 1.025 64 I CB 3.007 41.013 38.000 0.009 0.000 1.243 64 I HN 0.735 nan 8.210 nan 0.000 0.424 65 E N 7.100 127.312 120.200 0.020 0.000 2.199 65 E HA 0.559 4.911 4.350 0.004 0.000 0.265 65 E C -1.749 174.875 176.600 0.039 0.000 0.882 65 E CA -0.602 55.819 56.400 0.034 0.000 0.759 65 E CB 1.657 31.372 29.700 0.024 0.000 1.148 65 E HN 0.529 nan 8.360 nan 0.000 0.412 66 I N 4.448 125.056 120.570 0.063 0.000 2.411 66 I HA 0.232 4.404 4.170 0.004 0.000 0.284 66 I C -0.289 175.887 176.117 0.100 0.000 1.012 66 I CA -0.890 60.442 61.300 0.053 0.000 1.119 66 I CB 1.556 39.569 38.000 0.023 0.000 1.261 66 I HN 0.747 nan 8.210 nan 0.000 0.448 67 C N 5.701 125.051 119.300 0.084 0.000 4.167 67 C HA -0.164 4.298 4.460 0.004 0.000 0.302 67 C C 1.675 176.784 174.990 0.198 0.000 1.384 67 C CA 0.909 59.999 59.018 0.121 0.000 2.041 67 C CB -2.286 25.520 27.740 0.110 0.000 1.303 67 C HN 1.315 nan 8.230 nan 0.000 0.718 68 G N -0.701 108.162 108.800 0.105 0.000 2.212 68 G HA2 -0.269 3.693 3.960 0.004 0.000 0.266 68 G HA3 -0.269 3.693 3.960 0.004 0.000 0.266 68 G C -0.277 174.600 174.900 -0.038 0.000 0.978 68 G CA 0.814 45.927 45.100 0.023 0.000 0.632 68 G HN 0.920 nan 8.290 nan 0.000 0.537 69 H N 1.000 120.071 119.070 0.002 0.000 2.594 69 H HA 0.560 5.119 4.556 0.004 0.000 0.304 69 H C 0.467 175.796 175.328 0.002 0.000 1.068 69 H CA -0.225 55.824 56.048 0.002 0.000 1.308 69 H CB 0.904 30.668 29.762 0.003 0.000 1.409 69 H HN 0.242 nan 8.280 nan 0.000 0.460 70 K N 2.156 122.603 120.400 0.078 0.000 2.218 70 K HA 0.690 5.013 4.320 0.004 0.000 0.276 70 K C -0.441 176.194 176.600 0.059 0.000 1.022 70 K CA -0.546 55.772 56.287 0.051 0.000 0.946 70 K CB 1.295 33.808 32.500 0.021 0.000 1.000 70 K HN 0.652 nan 8.250 nan 0.000 0.468 71 A N 2.628 125.475 122.820 0.045 0.000 2.556 71 A HA 0.702 5.024 4.320 0.004 0.000 0.294 71 A C -1.711 175.890 177.584 0.029 0.000 1.091 71 A CA -0.719 51.341 52.037 0.039 0.000 0.704 71 A CB 1.214 20.237 19.000 0.037 0.000 1.300 71 A HN 0.633 nan 8.150 nan 0.000 0.406 72 I N 0.037 120.624 120.570 0.028 0.000 2.545 72 I HA 0.827 4.999 4.170 0.004 0.000 0.292 72 I C 0.170 176.305 176.117 0.030 0.000 1.040 72 I CA 0.544 61.861 61.300 0.028 0.000 1.068 72 I CB 2.016 40.032 38.000 0.027 0.000 1.251 72 I HN 1.370 nan 8.210 nan 0.000 0.424 73 G N 3.503 112.325 108.800 0.035 0.000 2.342 73 G HA2 0.331 4.293 3.960 0.004 0.000 0.297 73 G HA3 0.331 4.293 3.960 0.004 0.000 0.297 73 G C -1.389 173.543 174.900 0.053 0.000 1.313 73 G CA -0.684 44.440 45.100 0.039 0.000 0.830 73 G HN 0.506 nan 8.290 nan 0.000 0.506 74 T N 0.165 114.753 114.554 0.057 0.000 2.869 74 T HA 0.524 4.876 4.350 0.004 0.000 0.295 74 T C -0.181 174.566 174.700 0.079 0.000 0.987 74 T CA 0.018 62.166 62.100 0.079 0.000 1.109 74 T CB 1.286 70.196 68.868 0.070 0.000 0.932 74 T HN 0.592 nan 8.240 nan 0.000 0.518 75 V N 5.019 125.001 119.914 0.113 0.000 2.531 75 V HA 0.426 4.549 4.120 0.004 0.000 0.301 75 V C -0.278 175.906 176.094 0.149 0.000 1.034 75 V CA -0.882 61.476 62.300 0.096 0.000 0.865 75 V CB 1.640 33.497 31.823 0.057 0.000 0.995 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 5.008 126.293 121.223 0.103 0.000 2.307 76 L HA 0.720 5.062 4.340 0.004 0.000 0.282 76 L C -0.631 176.288 176.870 0.082 0.000 1.051 76 L CA -0.798 54.106 54.840 0.107 0.000 0.804 76 L CB 1.762 43.862 42.059 0.067 0.000 1.197 76 L HN 0.331 nan 8.230 nan 0.000 0.431 77 V N 1.713 121.681 119.914 0.090 0.000 2.487 77 V HA 0.935 5.057 4.120 0.004 0.000 0.298 77 V C 0.305 176.394 176.094 -0.008 0.000 1.028 77 V CA -0.264 62.055 62.300 0.032 0.000 0.860 77 V CB 1.382 33.228 31.823 0.038 0.000 0.991 77 V HN 1.015 nan 8.190 nan 0.000 0.427 78 G N 4.606 113.395 108.800 -0.018 0.000 2.428 78 G HA2 0.477 4.439 3.960 0.004 0.000 0.304 78 G HA3 0.477 4.439 3.960 0.004 0.000 0.304 78 G C -3.088 171.801 174.900 -0.018 0.000 1.303 78 G CA -0.541 44.545 45.100 -0.024 0.000 0.825 78 G HN 0.399 nan 8.290 nan 0.000 0.484 79 P HA 0.163 nan 4.420 nan 0.000 0.232 79 P C 0.212 177.508 177.300 -0.006 0.000 1.738 79 P CA 0.389 63.484 63.100 -0.009 0.000 0.948 79 P CB -0.238 31.460 31.700 -0.004 0.000 1.943 80 T N 1.969 116.518 114.554 -0.008 0.000 2.889 80 T HA 0.265 4.617 4.350 0.004 0.000 0.291 80 T C -1.079 173.615 174.700 -0.011 0.000 0.995 80 T CA -1.993 60.101 62.100 -0.009 0.000 1.092 80 T CB 0.784 69.646 68.868 -0.010 0.000 0.954 80 T HN 0.073 nan 8.240 nan 0.000 0.506 81 P HA 0.069 nan 4.420 nan 0.000 0.225 81 P C 0.156 177.450 177.300 -0.011 0.000 1.156 81 P CA 0.564 63.657 63.100 -0.011 0.000 0.787 81 P CB -0.072 31.621 31.700 -0.011 0.000 0.802 82 V N -3.993 115.914 119.914 -0.012 0.000 3.049 82 V HA 0.532 4.654 4.120 0.004 0.000 0.309 82 V C -0.803 175.283 176.094 -0.012 0.000 1.148 82 V CA -1.417 60.875 62.300 -0.012 0.000 0.990 82 V CB 1.744 33.560 31.823 -0.012 0.000 1.039 82 V HN -0.225 nan 8.190 nan 0.000 0.430 83 N N 2.403 121.096 118.700 -0.012 0.000 2.497 83 N HA 0.562 5.304 4.740 0.004 0.000 0.271 83 N C -0.802 174.701 175.510 -0.011 0.000 1.142 83 N CA 0.175 53.218 53.050 -0.012 0.000 0.965 83 N CB 1.290 39.770 38.487 -0.012 0.000 1.077 83 N HN 0.740 nan 8.380 nan 0.000 0.462 84 I N 2.987 123.551 120.570 -0.010 0.000 2.436 84 I HA 0.300 4.472 4.170 0.004 0.000 0.289 84 I C -0.344 175.768 176.117 -0.008 0.000 1.010 84 I CA -0.742 60.552 61.300 -0.011 0.000 1.098 84 I CB 1.853 39.845 38.000 -0.013 0.000 1.266 84 I HN 0.156 nan 8.210 nan 0.000 0.434 85 I N 5.392 125.956 120.570 -0.009 0.000 2.307 85 I HA 0.364 4.536 4.170 0.004 0.000 0.289 85 I C 0.823 176.934 176.117 -0.009 0.000 1.021 85 I CA 0.013 61.309 61.300 -0.008 0.000 1.224 85 I CB 0.626 38.619 38.000 -0.010 0.000 1.376 85 I HN 0.616 nan 8.210 nan 0.000 0.470 86 G N 5.643 114.441 108.800 -0.004 0.000 2.537 86 G HA2 0.366 4.329 3.960 0.004 0.000 0.297 86 G HA3 0.366 4.329 3.960 0.004 0.000 0.297 86 G C 0.907 175.804 174.900 -0.004 0.000 1.310 86 G CA -0.527 44.570 45.100 -0.005 0.000 1.027 86 G HN 0.573 nan 8.290 nan 0.000 0.505 87 R N 0.141 120.639 120.500 -0.003 0.000 2.159 87 R HA -0.151 4.192 4.340 0.004 0.000 0.237 87 R C 2.351 178.653 176.300 0.002 0.000 1.131 87 R CA 1.499 57.598 56.100 -0.002 0.000 0.982 87 R CB -0.165 30.134 30.300 -0.001 0.000 0.868 87 R HN 0.712 nan 8.270 nan 0.000 0.453 88 N N 1.044 119.749 118.700 0.007 0.000 2.289 88 N HA -0.184 4.558 4.740 0.004 0.000 0.184 88 N C 1.469 176.986 175.510 0.012 0.000 1.016 88 N CA 1.391 54.449 53.050 0.013 0.000 0.872 88 N CB -0.131 38.367 38.487 0.019 0.000 0.973 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.317 120.911 121.223 0.008 0.000 2.537 89 L HA 0.243 4.586 4.340 0.004 0.000 0.224 89 L C 2.347 179.215 176.870 -0.003 0.000 1.065 89 L CA -0.047 54.797 54.840 0.007 0.000 0.860 89 L CB -0.038 42.026 42.059 0.009 0.000 1.086 89 L HN -0.029 nan 8.230 nan 0.000 0.482 90 L N 0.274 121.491 121.223 -0.010 0.000 2.079 90 L HA -0.193 4.150 4.340 0.004 0.000 0.210 90 L C 2.795 179.651 176.870 -0.023 0.000 1.081 90 L CA 1.983 56.809 54.840 -0.024 0.000 0.752 90 L CB -0.917 41.129 42.059 -0.022 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.718 110.830 114.554 -0.010 0.000 2.777 91 T HA -0.192 4.160 4.350 0.004 0.000 0.266 91 T C 1.834 176.533 174.700 -0.001 0.000 1.040 91 T CA 0.712 62.809 62.100 -0.005 0.000 1.141 91 T CB -0.236 68.633 68.868 0.002 0.000 0.868 91 T HN 0.231 nan 8.240 nan 0.000 0.444 92 Q N 1.505 121.308 119.800 0.005 0.000 2.170 92 Q HA 0.050 4.392 4.340 0.004 0.000 0.203 92 Q C 2.428 178.444 176.000 0.026 0.000 0.976 92 Q CA 1.230 57.044 55.803 0.018 0.000 0.858 92 Q CB -0.547 28.205 28.738 0.023 0.000 0.907 92 Q HN 0.903 nan 8.270 nan 0.000 0.433 93 I N -3.955 116.612 120.570 -0.004 0.000 3.812 93 I HA 0.349 4.521 4.170 0.004 0.000 0.320 93 I C 0.818 176.883 176.117 -0.088 0.000 1.276 93 I CA 0.573 61.847 61.300 -0.042 0.000 1.164 93 I CB -0.214 37.693 38.000 -0.155 0.000 1.009 93 I HN 0.126 nan 8.210 nan 0.000 0.431 94 G N 1.479 110.258 108.800 -0.036 0.000 2.176 94 G HA2 -0.312 3.651 3.960 0.004 0.000 0.252 94 G HA3 -0.312 3.651 3.960 0.004 0.000 0.252 94 G C 0.241 175.110 174.900 -0.051 0.000 1.024 94 G CA 0.107 45.190 45.100 -0.028 0.000 0.755 94 G HN 0.608 nan 8.290 nan 0.000 0.507 95 C N 2.051 121.313 119.300 -0.064 0.000 2.585 95 C HA 0.787 5.249 4.460 0.004 0.000 0.406 95 C C 1.169 176.141 174.990 -0.031 0.000 1.312 95 C CA 0.801 59.784 59.018 -0.060 0.000 1.924 95 C CB -0.463 27.236 27.740 -0.067 0.000 2.578 95 C HN 1.102 nan 8.230 nan 0.000 0.580 96 T N 4.437 118.978 114.554 -0.023 0.000 2.901 96 T HA 0.606 4.958 4.350 0.004 0.000 0.293 96 T C -0.920 173.784 174.700 0.006 0.000 1.084 96 T CA -0.872 61.224 62.100 -0.006 0.000 1.008 96 T CB 1.340 70.205 68.868 -0.006 0.000 1.170 96 T HN 0.598 nan 8.240 nan 0.000 0.509 97 L N 1.825 123.066 121.223 0.030 0.000 2.307 97 L HA 0.717 5.059 4.340 0.004 0.000 0.282 97 L C -1.089 175.845 176.870 0.107 0.000 1.051 97 L CA -0.208 54.673 54.840 0.068 0.000 0.804 97 L CB 0.867 42.981 42.059 0.092 0.000 1.197 97 L HN 0.888 nan 8.230 nan 0.000 0.431 98 N N 4.545 123.327 118.700 0.137 0.000 2.287 98 N HA 0.782 5.524 4.740 0.004 0.000 0.289 98 N C -1.405 174.246 175.510 0.236 0.000 1.066 98 N CA -0.425 52.689 53.050 0.108 0.000 0.841 98 N CB 1.750 40.251 38.487 0.022 0.000 1.599 98 N HN 0.471 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574