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 1xl5_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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.727 120.537 119.800 0.017 0.000 2.325 2 Q HA 0.645 4.987 4.340 0.003 0.000 0.262 2 Q C -1.020 174.992 176.000 0.020 0.000 0.968 2 Q CA -0.634 55.179 55.803 0.016 0.000 0.877 2 Q CB 0.973 29.724 28.738 0.023 0.000 1.253 2 Q HN 0.371 nan 8.270 nan 0.000 0.448 3 I N 3.155 123.732 120.570 0.011 0.000 2.339 3 I HA 0.195 4.367 4.170 0.003 0.000 0.290 3 I C 0.488 176.611 176.117 0.011 0.000 0.994 3 I CA -0.532 60.777 61.300 0.015 0.000 1.191 3 I CB 1.877 39.878 38.000 0.002 0.000 1.343 3 I HN 0.584 nan 8.210 nan 0.000 0.458 4 T N 5.958 120.534 114.554 0.037 0.000 2.856 4 T HA 0.291 4.643 4.350 0.003 0.000 0.306 4 T C 0.721 175.409 174.700 -0.020 0.000 1.062 4 T CA 0.159 62.278 62.100 0.031 0.000 1.083 4 T CB 0.450 69.429 68.868 0.185 0.000 0.984 4 T HN 0.478 nan 8.240 nan 0.000 0.542 5 L N 2.925 124.059 121.223 -0.148 0.000 2.910 5 L HA 0.277 4.619 4.340 0.003 0.000 0.252 5 L C 1.164 177.951 176.870 -0.138 0.000 1.195 5 L CA -0.365 54.388 54.840 -0.145 0.000 1.003 5 L CB 0.024 41.968 42.059 -0.192 0.000 1.328 5 L HN 0.783 nan 8.230 nan 0.000 0.540 6 W N 0.818 122.111 121.300 -0.013 0.000 2.392 6 W HA -0.116 4.546 4.660 0.003 0.000 0.279 6 W C 1.014 177.526 176.519 -0.012 0.000 1.225 6 W CA 0.245 57.583 57.345 -0.012 0.000 1.233 6 W CB 0.066 29.520 29.460 -0.009 0.000 1.122 6 W HN 0.191 nan 8.180 nan 0.000 0.561 7 Q N -0.989 118.935 119.800 0.206 0.000 2.416 7 Q HA 0.365 4.707 4.340 0.003 0.000 0.279 7 Q C -0.282 175.752 176.000 0.057 0.000 1.101 7 Q CA -0.955 54.917 55.803 0.115 0.000 0.830 7 Q CB 1.117 29.916 28.738 0.101 0.000 1.402 7 Q HN -0.124 nan 8.270 nan 0.000 0.445 8 R N 2.108 122.629 120.500 0.036 0.000 2.538 8 R HA 0.067 4.409 4.340 0.003 0.000 0.282 8 R C -1.888 174.421 176.300 0.014 0.000 1.009 8 R CA -0.829 55.280 56.100 0.015 0.000 1.063 8 R CB -0.106 30.199 30.300 0.009 0.000 0.945 8 R HN 0.370 nan 8.270 nan 0.000 0.414 9 P HA 0.069 nan 4.420 nan 0.000 0.244 9 P C -0.711 176.589 177.300 0.001 0.000 1.769 9 P CA 0.154 63.255 63.100 0.003 0.000 1.102 9 P CB 0.144 31.838 31.700 -0.009 0.000 1.937 10 L N 3.092 124.319 121.223 0.007 0.000 2.326 10 L HA 0.477 4.819 4.340 0.003 0.000 0.278 10 L C 0.800 177.673 176.870 0.006 0.000 1.092 10 L CA -0.706 54.137 54.840 0.004 0.000 0.810 10 L CB 1.508 43.571 42.059 0.006 0.000 1.153 10 L HN 0.132 nan 8.230 nan 0.000 0.439 11 V N -0.894 119.023 119.914 0.004 0.000 3.130 11 V HA 0.573 4.695 4.120 0.003 0.000 0.310 11 V C -0.162 175.936 176.094 0.007 0.000 1.158 11 V CA -0.720 61.585 62.300 0.007 0.000 1.029 11 V CB 1.816 33.643 31.823 0.006 0.000 1.057 11 V HN 0.619 nan 8.190 nan 0.000 0.436 12 T N 4.278 118.839 114.554 0.011 0.000 2.832 12 T HA 0.660 5.012 4.350 0.003 0.000 0.296 12 T C 0.031 174.738 174.700 0.012 0.000 0.968 12 T CA 0.171 62.276 62.100 0.010 0.000 1.107 12 T CB 0.361 69.235 68.868 0.011 0.000 0.916 12 T HN 0.918 nan 8.240 nan 0.000 0.517 13 I N -0.145 120.429 120.570 0.007 0.000 2.957 13 I HA 0.799 4.971 4.170 0.003 0.000 0.310 13 I C -0.645 175.474 176.117 0.003 0.000 1.063 13 I CA -1.350 59.955 61.300 0.008 0.000 1.033 13 I CB 2.229 40.231 38.000 0.003 0.000 1.230 13 I HN 0.374 nan 8.210 nan 0.000 0.447 14 K N 4.355 124.757 120.400 0.003 0.000 2.426 14 K HA 0.715 5.037 4.320 0.003 0.000 0.254 14 K C -1.907 174.688 176.600 -0.008 0.000 0.936 14 K CA -0.669 55.616 56.287 -0.003 0.000 0.801 14 K CB 2.241 34.740 32.500 -0.000 0.000 1.139 14 K HN 0.842 nan 8.250 nan 0.000 0.424 15 I N 2.633 123.193 120.570 -0.017 0.000 2.692 15 I HA 0.366 4.538 4.170 0.003 0.000 0.293 15 I C 0.231 176.327 176.117 -0.036 0.000 1.200 15 I CA 0.031 61.315 61.300 -0.027 0.000 1.036 15 I CB 1.902 39.882 38.000 -0.035 0.000 1.258 15 I HN 0.886 nan 8.210 nan 0.000 0.421 16 G N 4.618 113.395 108.800 -0.039 0.000 2.283 16 G HA2 -0.142 3.820 3.960 0.003 0.000 0.280 16 G HA3 -0.142 3.820 3.960 0.003 0.000 0.280 16 G C 1.076 175.958 174.900 -0.031 0.000 1.029 16 G CA 0.635 45.709 45.100 -0.043 0.000 0.840 16 G HN 2.128 nan 8.290 nan 0.000 0.505 17 G N -1.999 106.788 108.800 -0.022 0.000 2.189 17 G HA2 -0.298 3.664 3.960 0.003 0.000 0.267 17 G HA3 -0.298 3.664 3.960 0.003 0.000 0.267 17 G C 0.354 175.244 174.900 -0.016 0.000 0.975 17 G CA 1.340 46.430 45.100 -0.016 0.000 0.644 17 G HN 1.189 nan 8.290 nan 0.000 0.537 18 Q N -0.423 119.364 119.800 -0.021 0.000 2.230 18 Q HA 0.702 5.044 4.340 0.003 0.000 0.253 18 Q C 0.252 176.243 176.000 -0.015 0.000 0.919 18 Q CA -0.563 55.229 55.803 -0.019 0.000 0.908 18 Q CB 1.577 30.299 28.738 -0.025 0.000 1.245 18 Q HN 0.374 nan 8.270 nan 0.000 0.437 19 L N 2.724 123.940 121.223 -0.011 0.000 2.292 19 L HA 0.462 4.804 4.340 0.003 0.000 0.284 19 L C -0.122 176.742 176.870 -0.009 0.000 1.065 19 L CA -0.163 54.673 54.840 -0.008 0.000 0.806 19 L CB 0.616 42.672 42.059 -0.004 0.000 1.175 19 L HN 0.452 nan 8.230 nan 0.000 0.431 20 K N 2.259 122.654 120.400 -0.008 0.000 2.480 20 K HA 0.426 4.748 4.320 0.003 0.000 0.258 20 K C -1.195 175.402 176.600 -0.005 0.000 0.990 20 K CA -0.911 55.371 56.287 -0.009 0.000 0.857 20 K CB 2.826 35.318 32.500 -0.014 0.000 1.384 20 K HN 0.483 nan 8.250 nan 0.000 0.446 21 E N 0.985 121.182 120.200 -0.006 0.000 2.191 21 E HA 0.609 4.961 4.350 0.003 0.000 0.278 21 E C -1.601 174.996 176.600 -0.005 0.000 0.972 21 E CA -0.658 55.740 56.400 -0.003 0.000 0.804 21 E CB 1.513 31.212 29.700 -0.002 0.000 1.110 21 E HN 0.636 nan 8.360 nan 0.000 0.394 22 A N 3.788 126.606 122.820 -0.004 0.000 2.572 22 A HA 0.475 4.797 4.320 0.003 0.000 0.295 22 A C -1.771 175.809 177.584 -0.006 0.000 1.072 22 A CA -0.804 51.229 52.037 -0.006 0.000 0.691 22 A CB 1.404 20.400 19.000 -0.007 0.000 1.291 22 A HN 0.580 nan 8.150 nan 0.000 0.404 23 L N 1.612 122.830 121.223 -0.009 0.000 2.276 23 L HA 0.523 4.865 4.340 0.003 0.000 0.286 23 L C -0.629 176.233 176.870 -0.013 0.000 1.061 23 L CA -0.190 54.644 54.840 -0.010 0.000 0.807 23 L CB 0.518 42.570 42.059 -0.012 0.000 1.177 23 L HN 0.568 nan 8.230 nan 0.000 0.429 24 L N 5.164 126.379 121.223 -0.014 0.000 2.385 24 L HA 0.250 4.592 4.340 0.003 0.000 0.281 24 L C -0.395 176.463 176.870 -0.020 0.000 1.106 24 L CA 0.000 54.830 54.840 -0.018 0.000 0.856 24 L CB 0.177 42.224 42.059 -0.021 0.000 1.186 24 L HN 0.592 nan 8.230 nan 0.000 0.453 25 D N 1.943 122.331 120.400 -0.020 0.000 2.446 25 D HA 0.108 4.750 4.640 0.003 0.000 0.251 25 D C 1.198 177.485 176.300 -0.021 0.000 1.137 25 D CA -0.410 53.576 54.000 -0.022 0.000 0.890 25 D CB 1.404 42.190 40.800 -0.022 0.000 1.071 25 D HN 0.561 nan 8.370 nan 0.000 0.528 26 T N -0.259 114.282 114.554 -0.023 0.000 3.007 26 T HA -0.000 4.352 4.350 0.003 0.000 0.270 26 T C 1.804 176.493 174.700 -0.019 0.000 1.107 26 T CA 0.753 62.842 62.100 -0.018 0.000 1.118 26 T CB 0.017 68.875 68.868 -0.017 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.981 109.766 108.800 -0.024 0.000 2.650 27 G HA2 0.417 4.379 3.960 0.003 0.000 0.214 27 G HA3 0.417 4.379 3.960 0.003 0.000 0.214 27 G C 0.565 175.449 174.900 -0.026 0.000 1.136 27 G CA 0.094 45.178 45.100 -0.026 0.000 0.789 27 G HN 0.832 nan 8.290 nan 0.000 0.536 28 A N 0.563 123.369 122.820 -0.023 0.000 2.289 28 A HA 0.501 4.823 4.320 0.003 0.000 0.298 28 A C 0.755 178.331 177.584 -0.014 0.000 1.208 28 A CA -0.432 51.592 52.037 -0.022 0.000 0.845 28 A CB 0.697 19.684 19.000 -0.022 0.000 1.125 28 A HN 0.072 nan 8.150 nan 0.000 0.517 29 D N 0.915 121.308 120.400 -0.011 0.000 2.178 29 D HA -0.027 4.615 4.640 0.003 0.000 0.202 29 D C 0.024 176.326 176.300 0.004 0.000 0.974 29 D CA 1.501 55.500 54.000 -0.002 0.000 0.841 29 D CB 0.319 41.121 40.800 0.002 0.000 0.953 29 D HN 0.612 nan 8.370 nan 0.000 0.478 30 D N -0.840 119.562 120.400 0.003 0.000 2.523 30 D HA 0.219 4.861 4.640 0.003 0.000 0.236 30 D C -0.587 175.717 176.300 0.007 0.000 1.094 30 D CA -0.355 53.651 54.000 0.011 0.000 0.942 30 D CB 2.217 43.029 40.800 0.020 0.000 1.447 30 D HN -0.266 nan 8.370 nan 0.000 0.479 31 T N 0.579 115.142 114.554 0.014 0.000 2.817 31 T HA 0.384 4.735 4.350 0.003 0.000 0.293 31 T C -0.394 174.314 174.700 0.014 0.000 0.964 31 T CA -0.281 61.826 62.100 0.011 0.000 1.085 31 T CB 0.927 69.803 68.868 0.014 0.000 0.921 31 T HN 0.108 nan 8.240 nan 0.000 0.502 32 V N 6.259 126.176 119.914 0.005 0.000 2.623 32 V HA 0.641 4.763 4.120 0.003 0.000 0.304 32 V C -1.360 174.732 176.094 -0.004 0.000 1.054 32 V CA -0.789 61.515 62.300 0.005 0.000 0.882 32 V CB 1.308 33.131 31.823 0.001 0.000 1.002 32 V HN 0.769 nan 8.190 nan 0.000 0.424 33 L N 4.825 126.045 121.223 -0.005 0.000 2.333 33 L HA 0.639 4.981 4.340 0.003 0.000 0.269 33 L C 0.374 177.233 176.870 -0.020 0.000 1.010 33 L CA -0.880 53.950 54.840 -0.016 0.000 0.818 33 L CB 2.030 44.075 42.059 -0.024 0.000 1.306 33 L HN 0.617 nan 8.230 nan 0.000 0.430 34 E N 1.097 121.284 120.200 -0.022 0.000 2.458 34 E HA -0.019 4.333 4.350 0.003 0.000 0.264 34 E C -0.435 176.145 176.600 -0.033 0.000 1.097 34 E CA -0.290 56.095 56.400 -0.025 0.000 0.973 34 E CB 0.395 30.082 29.700 -0.022 0.000 0.963 34 E HN 0.336 nan 8.360 nan 0.000 0.451 35 E N 1.714 121.893 120.200 -0.034 0.000 2.652 35 E HA -0.066 4.286 4.350 0.003 0.000 0.255 35 E C 0.020 176.590 176.600 -0.050 0.000 0.952 35 E CA 1.004 57.378 56.400 -0.044 0.000 0.947 35 E CB 0.129 29.805 29.700 -0.040 0.000 0.912 35 E HN 0.399 nan 8.360 nan 0.000 0.489 36 M N -0.648 118.911 119.600 -0.068 0.000 2.732 36 M HA 0.379 4.861 4.480 0.003 0.000 0.272 36 M C -1.005 175.227 176.300 -0.113 0.000 1.203 36 M CA -0.886 54.365 55.300 -0.081 0.000 0.841 36 M CB 1.605 34.153 32.600 -0.087 0.000 1.685 36 M HN -0.013 nan 8.290 nan 0.000 0.492 37 S N 1.582 117.216 115.700 -0.110 0.000 2.562 37 S HA 0.822 5.294 4.470 0.003 0.000 0.275 37 S C -0.638 173.821 174.600 -0.235 0.000 1.281 37 S CA -0.657 57.464 58.200 -0.131 0.000 1.045 37 S CB 0.732 63.892 63.200 -0.068 0.000 0.962 37 S HN 0.506 nan 8.310 nan 0.000 0.503 38 L N 3.033 124.024 121.223 -0.387 0.000 2.393 38 L HA 0.528 4.870 4.340 0.003 0.000 0.260 38 L C -2.310 174.410 176.870 -0.250 0.000 1.002 38 L CA -2.280 52.268 54.840 -0.487 0.000 0.818 38 L CB 2.171 43.637 42.059 -0.989 0.000 1.369 38 L HN 0.423 nan 8.230 nan 0.000 0.412 39 P HA 0.347 nan 4.420 nan 0.000 0.271 39 P C 0.058 177.472 177.300 0.190 0.000 1.216 39 P CA 0.411 63.540 63.100 0.048 0.000 0.776 39 P CB 1.179 32.894 31.700 0.024 0.000 0.881 40 G N 2.043 110.984 108.800 0.235 0.000 2.582 40 G HA2 -0.129 3.833 3.960 0.003 0.000 0.222 40 G HA3 -0.129 3.833 3.960 0.003 0.000 0.222 40 G C -0.774 174.310 174.900 0.307 0.000 1.311 40 G CA -0.896 44.349 45.100 0.241 0.000 0.915 40 G HN 0.677 nan 8.290 nan 0.000 0.528 41 R N -0.158 120.447 120.500 0.174 0.000 2.615 41 R HA 0.622 4.964 4.340 0.003 0.000 0.270 41 R C 0.367 176.689 176.300 0.037 0.000 1.081 41 R CA 0.530 56.654 56.100 0.039 0.000 1.154 41 R CB 0.644 30.919 30.300 -0.043 0.000 1.063 41 R HN 0.825 nan 8.270 nan 0.000 0.519 42 W N -0.048 121.101 121.300 -0.253 0.000 3.074 42 W HA 0.476 5.137 4.660 0.003 0.000 0.332 42 W C -1.732 174.634 176.519 -0.254 0.000 1.253 42 W CA -1.108 55.963 57.345 -0.456 0.000 1.180 42 W CB 0.840 29.681 29.460 -1.032 0.000 1.445 42 W HN 0.567 nan 8.180 nan 0.000 0.573 43 K N 0.932 121.413 120.400 0.135 0.000 2.469 43 K HA 0.656 4.978 4.320 0.003 0.000 0.254 43 K C -3.016 173.770 176.600 0.310 0.000 0.939 43 K CA -1.886 54.436 56.287 0.058 0.000 0.812 43 K CB 2.668 35.150 32.500 -0.030 0.000 1.301 43 K HN -0.064 nan 8.250 nan 0.000 0.433 44 P HA 0.204 nan 4.420 nan 0.000 0.274 44 P C -1.319 176.061 177.300 0.133 0.000 1.231 44 P CA -0.396 62.861 63.100 0.260 0.000 0.790 44 P CB 0.859 32.701 31.700 0.235 0.000 0.951 45 K N 1.413 121.879 120.400 0.110 0.000 2.551 45 K HA 0.533 4.855 4.320 0.003 0.000 0.269 45 K C -1.285 175.372 176.600 0.095 0.000 0.949 45 K CA -0.727 55.614 56.287 0.089 0.000 0.849 45 K CB 1.439 33.989 32.500 0.082 0.000 1.411 45 K HN 0.316 nan 8.250 nan 0.000 0.432 46 M N 4.869 124.539 119.600 0.116 0.000 2.294 46 M HA 0.449 4.931 4.480 0.003 0.000 0.335 46 M C -0.235 176.208 176.300 0.238 0.000 1.079 46 M CA -0.736 54.673 55.300 0.182 0.000 0.982 46 M CB 0.857 33.570 32.600 0.188 0.000 1.651 46 M HN 0.577 nan 8.290 nan 0.000 0.437 47 I N -0.542 120.146 120.570 0.197 0.000 2.689 47 I HA 1.079 5.251 4.170 0.003 0.000 0.299 47 I C -0.185 175.801 176.117 -0.218 0.000 1.059 47 I CA -0.666 60.668 61.300 0.056 0.000 1.055 47 I CB 2.511 40.508 38.000 -0.005 0.000 1.243 47 I HN 0.666 nan 8.210 nan 0.000 0.425 48 G N 1.610 109.993 108.800 -0.695 0.000 2.687 48 G HA2 0.843 4.805 3.960 0.003 0.000 0.291 48 G HA3 0.843 4.805 3.960 0.003 0.000 0.291 48 G C -0.825 173.600 174.900 -0.793 0.000 1.420 48 G CA -0.385 43.901 45.100 -1.356 0.000 0.796 48 G HN 1.252 nan 8.290 nan 0.000 0.485 49 G N -1.320 107.109 108.800 -0.619 0.000 2.566 49 G HA2 0.336 4.298 3.960 0.003 0.000 0.138 49 G HA3 0.336 4.298 3.960 0.003 0.000 0.138 49 G C -0.996 173.803 174.900 -0.168 0.000 1.133 49 G CA -0.581 44.344 45.100 -0.291 0.000 1.037 49 G HN 0.812 nan 8.290 nan 0.000 0.491 50 I N 2.383 122.890 120.570 -0.106 0.000 2.598 50 I HA 0.338 4.510 4.170 0.003 0.000 0.284 50 I C 1.583 177.669 176.117 -0.051 0.000 1.140 50 I CA 1.955 63.219 61.300 -0.060 0.000 1.420 50 I CB 0.732 38.705 38.000 -0.045 0.000 1.387 50 I HN 1.652 nan 8.210 nan 0.000 0.553 51 G N 3.666 112.453 108.800 -0.022 0.000 2.176 51 G HA2 -0.026 3.936 3.960 0.003 0.000 0.253 51 G HA3 -0.026 3.936 3.960 0.003 0.000 0.253 51 G C 0.552 175.463 174.900 0.018 0.000 0.979 51 G CA -0.076 45.022 45.100 -0.003 0.000 0.641 51 G HN 1.551 nan 8.290 nan 0.000 0.530 52 G N -1.442 107.363 108.800 0.009 0.000 2.416 52 G HA2 0.324 4.286 3.960 0.003 0.000 0.203 52 G HA3 0.324 4.286 3.960 0.003 0.000 0.203 52 G C -0.449 174.441 174.900 -0.016 0.000 1.227 52 G CA -0.102 45.068 45.100 0.116 0.000 1.041 52 G HN 1.172 nan 8.290 nan 0.000 0.546 53 F N 0.662 120.613 119.950 0.002 0.000 2.556 53 F HA 0.840 5.367 4.527 0.000 0.000 0.327 53 F C 0.906 176.708 175.800 0.003 0.000 1.059 53 F CA -0.334 57.668 58.000 0.003 0.000 0.953 53 F CB 1.927 40.930 39.000 0.005 0.000 1.227 53 F HN 0.684 nan 8.300 nan 0.000 0.478 54 I N -0.760 119.907 120.570 0.161 0.000 2.865 54 I HA 0.560 4.732 4.170 0.003 0.000 0.302 54 I C -1.193 174.988 176.117 0.106 0.000 1.140 54 I CA -1.132 60.228 61.300 0.100 0.000 1.021 54 I CB 2.242 40.265 38.000 0.038 0.000 1.233 54 I HN 0.466 nan 8.210 nan 0.000 0.427 55 K N 4.328 124.772 120.400 0.075 0.000 2.234 55 K HA 0.663 4.985 4.320 0.003 0.000 0.282 55 K C -0.770 175.849 176.600 0.031 0.000 1.039 55 K CA -0.556 55.768 56.287 0.062 0.000 0.928 55 K CB 1.360 33.889 32.500 0.049 0.000 1.039 55 K HN 0.678 nan 8.250 nan 0.000 0.470 56 V N 0.707 120.640 119.914 0.033 0.000 3.141 56 V HA 0.621 4.743 4.120 0.003 0.000 0.312 56 V C -0.899 175.185 176.094 -0.016 0.000 1.157 56 V CA -1.269 61.033 62.300 0.003 0.000 1.041 56 V CB 1.795 33.631 31.823 0.023 0.000 1.071 56 V HN 0.762 nan 8.190 nan 0.000 0.441 57 R N 1.578 122.026 120.500 -0.087 0.000 2.294 57 R HA 0.466 4.808 4.340 0.003 0.000 0.319 57 R C -0.670 175.616 176.300 -0.024 0.000 0.984 57 R CA -0.429 55.566 56.100 -0.175 0.000 0.861 57 R CB 1.742 31.660 30.300 -0.636 0.000 1.104 57 R HN 0.895 nan 8.270 nan 0.000 0.451 58 Q N 3.708 123.530 119.800 0.036 0.000 2.340 58 Q HA 0.205 4.546 4.340 0.003 0.000 0.259 58 Q C -1.460 174.547 176.000 0.012 0.000 0.964 58 Q CA -0.479 55.366 55.803 0.070 0.000 0.900 58 Q CB 0.757 29.544 28.738 0.081 0.000 1.228 58 Q HN 0.510 nan 8.270 nan 0.000 0.449 59 Y N 2.431 122.803 120.300 0.121 0.000 2.341 59 Y HA 0.329 4.881 4.550 0.003 0.000 0.337 59 Y C -0.052 175.894 175.900 0.078 0.000 1.014 59 Y CA -0.679 57.493 58.100 0.120 0.000 1.111 59 Y CB 1.416 39.930 38.460 0.090 0.000 1.194 59 Y HN 0.576 nan 8.280 nan 0.000 0.462 60 D N 1.827 122.350 120.400 0.205 0.000 2.326 60 D HA 0.194 4.836 4.640 0.003 0.000 0.251 60 D C -0.450 175.919 176.300 0.115 0.000 1.023 60 D CA -0.494 53.583 54.000 0.129 0.000 0.966 60 D CB 1.215 42.067 40.800 0.085 0.000 1.156 60 D HN 0.571 nan 8.370 nan 0.000 0.494 61 Q N -0.171 119.676 119.800 0.080 0.000 2.452 61 Q HA -0.166 4.176 4.340 0.003 0.000 0.318 61 Q C -0.641 175.396 176.000 0.061 0.000 1.386 61 Q CA 0.391 56.231 55.803 0.061 0.000 0.872 61 Q CB -0.906 27.865 28.738 0.055 0.000 1.151 61 Q HN 0.330 nan 8.270 nan 0.000 0.417 62 I N 1.365 121.969 120.570 0.057 0.000 2.359 62 I HA 0.324 4.496 4.170 0.003 0.000 0.294 62 I C 0.716 176.846 176.117 0.022 0.000 0.987 62 I CA -0.653 60.668 61.300 0.036 0.000 1.225 62 I CB 1.285 39.301 38.000 0.026 0.000 1.366 62 I HN 0.196 nan 8.210 nan 0.000 0.466 63 L N 6.897 128.127 121.223 0.013 0.000 2.349 63 L HA 0.550 4.891 4.340 0.003 0.000 0.275 63 L C -0.059 176.814 176.870 0.005 0.000 1.115 63 L CA -0.190 54.657 54.840 0.011 0.000 0.820 63 L CB 1.193 43.257 42.059 0.009 0.000 1.135 63 L HN 0.502 nan 8.230 nan 0.000 0.445 64 I N 1.500 122.076 120.570 0.011 0.000 2.894 64 I HA 0.362 4.534 4.170 0.003 0.000 0.302 64 I C -1.183 174.945 176.117 0.019 0.000 1.188 64 I CA -0.351 60.955 61.300 0.009 0.000 1.014 64 I CB 2.866 40.870 38.000 0.008 0.000 1.242 64 I HN 0.673 nan 8.210 nan 0.000 0.430 65 E N 7.195 127.407 120.200 0.020 0.000 2.191 65 E HA 0.500 4.852 4.350 0.003 0.000 0.263 65 E C -1.385 175.238 176.600 0.039 0.000 0.881 65 E CA -0.566 55.854 56.400 0.033 0.000 0.757 65 E CB 2.486 32.200 29.700 0.023 0.000 1.147 65 E HN 0.416 nan 8.360 nan 0.000 0.414 66 I N 2.014 122.622 120.570 0.063 0.000 2.411 66 I HA 0.168 4.339 4.170 0.003 0.000 0.284 66 I C -0.007 176.170 176.117 0.099 0.000 1.012 66 I CA -0.699 60.634 61.300 0.054 0.000 1.119 66 I CB 1.368 39.384 38.000 0.027 0.000 1.261 66 I HN 0.696 nan 8.210 nan 0.000 0.448 67 C N 5.441 124.789 119.300 0.080 0.000 4.268 67 C HA -0.165 4.297 4.460 0.003 0.000 0.299 67 C C 1.663 176.761 174.990 0.180 0.000 1.429 67 C CA 0.848 59.934 59.018 0.114 0.000 2.018 67 C CB -2.415 25.390 27.740 0.108 0.000 1.277 67 C HN 1.326 nan 8.230 nan 0.000 0.767 68 G N -1.021 107.841 108.800 0.104 0.000 2.184 68 G HA2 -0.255 3.707 3.960 0.003 0.000 0.264 68 G HA3 -0.255 3.707 3.960 0.003 0.000 0.264 68 G C -0.313 174.583 174.900 -0.007 0.000 0.975 68 G CA 0.787 45.908 45.100 0.036 0.000 0.642 68 G HN 0.888 nan 8.290 nan 0.000 0.536 69 H N 0.610 119.681 119.070 0.002 0.000 2.476 69 H HA 0.560 5.118 4.556 0.004 0.000 0.328 69 H C 0.424 175.754 175.328 0.002 0.000 1.073 69 H CA -0.396 55.654 56.048 0.003 0.000 1.229 69 H CB 1.010 30.774 29.762 0.003 0.000 1.432 69 H HN 0.181 nan 8.280 nan 0.000 0.477 70 K N 2.085 122.533 120.400 0.081 0.000 2.249 70 K HA 0.689 5.011 4.320 0.003 0.000 0.280 70 K C -0.491 176.144 176.600 0.058 0.000 1.033 70 K CA -0.488 55.829 56.287 0.050 0.000 0.946 70 K CB 1.304 33.816 32.500 0.019 0.000 1.005 70 K HN 0.671 nan 8.250 nan 0.000 0.469 71 A N 2.869 125.715 122.820 0.044 0.000 2.594 71 A HA 0.721 5.042 4.320 0.003 0.000 0.291 71 A C -1.520 176.081 177.584 0.028 0.000 1.105 71 A CA -0.768 51.291 52.037 0.038 0.000 0.694 71 A CB 0.971 19.995 19.000 0.039 0.000 1.291 71 A HN 0.523 nan 8.150 nan 0.000 0.410 72 I N 0.014 120.601 120.570 0.027 0.000 2.545 72 I HA 0.789 4.961 4.170 0.003 0.000 0.292 72 I C 0.588 176.722 176.117 0.029 0.000 1.040 72 I CA 0.379 61.696 61.300 0.027 0.000 1.068 72 I CB 2.271 40.287 38.000 0.026 0.000 1.251 72 I HN 1.210 nan 8.210 nan 0.000 0.424 73 G N 2.322 111.142 108.800 0.034 0.000 2.428 73 G HA2 0.402 4.364 3.960 0.003 0.000 0.304 73 G HA3 0.402 4.364 3.960 0.003 0.000 0.304 73 G C -1.384 173.547 174.900 0.052 0.000 1.303 73 G CA -0.641 44.482 45.100 0.038 0.000 0.825 73 G HN 0.396 nan 8.290 nan 0.000 0.484 74 T N 0.179 114.766 114.554 0.056 0.000 2.884 74 T HA 0.502 4.854 4.350 0.003 0.000 0.298 74 T C -0.131 174.614 174.700 0.075 0.000 0.998 74 T CA 0.086 62.232 62.100 0.077 0.000 1.124 74 T CB 1.231 70.140 68.868 0.068 0.000 0.931 74 T HN 0.582 nan 8.240 nan 0.000 0.531 75 V N 4.967 124.945 119.914 0.106 0.000 2.531 75 V HA 0.420 4.542 4.120 0.003 0.000 0.301 75 V C -0.203 175.975 176.094 0.139 0.000 1.034 75 V CA -0.890 61.463 62.300 0.090 0.000 0.865 75 V CB 1.628 33.481 31.823 0.051 0.000 0.995 75 V HN 0.702 nan 8.190 nan 0.000 0.424 76 L N 4.946 126.225 121.223 0.094 0.000 2.307 76 L HA 0.687 5.029 4.340 0.003 0.000 0.282 76 L C -0.588 176.326 176.870 0.075 0.000 1.051 76 L CA -0.735 54.162 54.840 0.095 0.000 0.804 76 L CB 1.705 43.798 42.059 0.057 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 1.951 121.914 119.914 0.082 0.000 2.487 77 V HA 0.933 5.055 4.120 0.003 0.000 0.298 77 V C 0.322 176.409 176.094 -0.011 0.000 1.028 77 V CA -0.225 62.092 62.300 0.029 0.000 0.860 77 V CB 1.347 33.197 31.823 0.044 0.000 0.991 77 V HN 1.019 nan 8.190 nan 0.000 0.427 78 G N 5.104 113.892 108.800 -0.019 0.000 2.340 78 G HA2 0.434 4.395 3.960 0.003 0.000 0.299 78 G HA3 0.434 4.395 3.960 0.003 0.000 0.299 78 G C -3.127 171.761 174.900 -0.019 0.000 1.291 78 G CA -0.487 44.598 45.100 -0.025 0.000 0.841 78 G HN 0.383 nan 8.290 nan 0.000 0.500 79 P HA 0.186 nan 4.420 nan 0.000 0.228 79 P C 0.364 177.658 177.300 -0.011 0.000 1.748 79 P CA 0.231 63.324 63.100 -0.012 0.000 0.909 79 P CB -0.176 31.521 31.700 -0.006 0.000 1.882 80 T N 1.715 116.260 114.554 -0.014 0.000 2.919 80 T HA 0.217 4.569 4.350 0.003 0.000 0.302 80 T C -1.311 173.379 174.700 -0.016 0.000 1.031 80 T CA -1.426 60.664 62.100 -0.016 0.000 1.127 80 T CB 0.495 69.353 68.868 -0.018 0.000 0.952 80 T HN 0.028 nan 8.240 nan 0.000 0.540 81 P HA 0.199 nan 4.420 nan 0.000 0.231 81 P C -0.153 177.139 177.300 -0.014 0.000 1.168 81 P CA 0.206 63.297 63.100 -0.014 0.000 0.779 81 P CB 0.276 31.967 31.700 -0.015 0.000 0.844 82 V N -0.361 119.544 119.914 -0.015 0.000 3.012 82 V HA 0.366 4.488 4.120 0.003 0.000 0.307 82 V C -1.390 174.695 176.094 -0.015 0.000 1.166 82 V CA -1.130 61.162 62.300 -0.014 0.000 0.974 82 V CB 2.283 34.098 31.823 -0.014 0.000 1.040 82 V HN -0.227 nan 8.190 nan 0.000 0.428 83 N N 4.608 123.300 118.700 -0.013 0.000 2.497 83 N HA 0.460 5.202 4.740 0.003 0.000 0.268 83 N C -0.777 174.725 175.510 -0.013 0.000 1.171 83 N CA 0.314 53.356 53.050 -0.013 0.000 0.948 83 N CB 1.018 39.497 38.487 -0.013 0.000 1.069 83 N HN 0.575 nan 8.380 nan 0.000 0.460 84 I N 3.045 123.607 120.570 -0.012 0.000 2.466 84 I HA 0.284 4.456 4.170 0.003 0.000 0.289 84 I C -0.395 175.716 176.117 -0.009 0.000 1.026 84 I CA -0.734 60.558 61.300 -0.013 0.000 1.078 84 I CB 1.755 39.745 38.000 -0.016 0.000 1.249 84 I HN 0.155 nan 8.210 nan 0.000 0.429 85 I N 5.469 126.033 120.570 -0.010 0.000 2.304 85 I HA 0.394 4.565 4.170 0.003 0.000 0.291 85 I C 0.827 176.938 176.117 -0.009 0.000 1.018 85 I CA 0.027 61.322 61.300 -0.007 0.000 1.260 85 I CB 0.568 38.562 38.000 -0.008 0.000 1.390 85 I HN 0.612 nan 8.210 nan 0.000 0.475 86 G N 5.654 114.451 108.800 -0.005 0.000 2.613 86 G HA2 0.420 4.382 3.960 0.003 0.000 0.303 86 G HA3 0.420 4.382 3.960 0.003 0.000 0.303 86 G C 0.825 175.722 174.900 -0.004 0.000 1.312 86 G CA -0.555 44.542 45.100 -0.006 0.000 1.036 86 G HN 0.557 nan 8.290 nan 0.000 0.513 87 R N 0.092 120.590 120.500 -0.003 0.000 2.152 87 R HA -0.125 4.217 4.340 0.003 0.000 0.232 87 R C 2.358 178.659 176.300 0.002 0.000 1.117 87 R CA 1.383 57.481 56.100 -0.002 0.000 0.981 87 R CB -0.138 30.161 30.300 -0.001 0.000 0.870 87 R HN 0.707 nan 8.270 nan 0.000 0.451 88 N N 1.149 119.853 118.700 0.007 0.000 2.289 88 N HA -0.187 4.555 4.740 0.003 0.000 0.184 88 N C 1.460 176.977 175.510 0.012 0.000 1.016 88 N CA 1.400 54.457 53.050 0.012 0.000 0.872 88 N CB -0.112 38.386 38.487 0.018 0.000 0.973 88 N HN 0.302 nan 8.380 nan 0.000 0.433 89 L N -0.274 120.954 121.223 0.008 0.000 2.537 89 L HA 0.244 4.586 4.340 0.003 0.000 0.224 89 L C 2.356 179.225 176.870 -0.001 0.000 1.065 89 L CA -0.071 54.773 54.840 0.008 0.000 0.860 89 L CB -0.025 42.040 42.059 0.010 0.000 1.086 89 L HN -0.034 nan 8.230 nan 0.000 0.482 90 L N 0.202 121.421 121.223 -0.007 0.000 2.127 90 L HA -0.191 4.151 4.340 0.003 0.000 0.211 90 L C 2.780 179.639 176.870 -0.018 0.000 1.089 90 L CA 1.935 56.764 54.840 -0.019 0.000 0.757 90 L CB -0.955 41.093 42.059 -0.019 0.000 0.899 90 L HN 0.456 nan 8.230 nan 0.000 0.434 91 T N -3.747 110.803 114.554 -0.007 0.000 2.788 91 T HA -0.193 4.159 4.350 0.003 0.000 0.268 91 T C 1.824 176.523 174.700 -0.001 0.000 1.044 91 T CA 0.750 62.847 62.100 -0.004 0.000 1.139 91 T CB -0.204 68.665 68.868 0.002 0.000 0.867 91 T HN 0.237 nan 8.240 nan 0.000 0.454 92 Q N 1.334 121.137 119.800 0.005 0.000 2.224 92 Q HA 0.128 4.470 4.340 0.003 0.000 0.203 92 Q C 2.407 178.420 176.000 0.022 0.000 0.970 92 Q CA 1.020 56.833 55.803 0.016 0.000 0.865 92 Q CB -0.428 28.323 28.738 0.022 0.000 0.922 92 Q HN 0.895 nan 8.270 nan 0.000 0.445 93 I N -4.229 116.340 120.570 -0.002 0.000 3.793 93 I HA 0.364 4.536 4.170 0.003 0.000 0.315 93 I C 0.787 176.865 176.117 -0.065 0.000 1.275 93 I CA 0.587 61.870 61.300 -0.028 0.000 1.214 93 I CB -0.062 37.868 38.000 -0.116 0.000 1.018 93 I HN 0.116 nan 8.210 nan 0.000 0.439 94 G N 1.565 110.346 108.800 -0.031 0.000 2.149 94 G HA2 -0.289 3.673 3.960 0.003 0.000 0.235 94 G HA3 -0.289 3.673 3.960 0.003 0.000 0.235 94 G C 0.163 175.036 174.900 -0.044 0.000 1.018 94 G CA 0.038 45.122 45.100 -0.026 0.000 0.728 94 G HN 0.596 nan 8.290 nan 0.000 0.508 95 C N 2.121 121.390 119.300 -0.052 0.000 2.514 95 C HA 0.839 5.301 4.460 0.003 0.000 0.392 95 C C 1.092 176.066 174.990 -0.027 0.000 1.294 95 C CA 0.751 59.738 59.018 -0.052 0.000 1.957 95 C CB -0.237 27.468 27.740 -0.059 0.000 2.541 95 C HN 1.084 nan 8.230 nan 0.000 0.569 96 T N 4.638 119.180 114.554 -0.020 0.000 2.906 96 T HA 0.591 4.943 4.350 0.003 0.000 0.295 96 T C -0.805 173.900 174.700 0.008 0.000 1.061 96 T CA -0.789 61.309 62.100 -0.005 0.000 1.000 96 T CB 1.029 69.893 68.868 -0.006 0.000 1.103 96 T HN 0.623 nan 8.240 nan 0.000 0.486 97 L N 2.132 123.373 121.223 0.029 0.000 2.292 97 L HA 0.541 4.883 4.340 0.003 0.000 0.284 97 L C -0.342 176.587 176.870 0.098 0.000 1.065 97 L CA -0.670 54.212 54.840 0.069 0.000 0.806 97 L CB 0.802 42.922 42.059 0.101 0.000 1.175 97 L HN 0.745 nan 8.230 nan 0.000 0.431 98 N N 3.254 122.032 118.700 0.130 0.000 2.310 98 N HA 0.712 5.454 4.740 0.003 0.000 0.292 98 N C -1.206 174.444 175.510 0.233 0.000 1.049 98 N CA -0.500 52.608 53.050 0.096 0.000 0.849 98 N CB 1.984 40.488 38.487 0.028 0.000 1.532 98 N HN 0.381 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 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574