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 1g35_1_B 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.723 120.536 119.800 0.022 0.000 2.333 2 Q HA 0.664 5.013 4.340 0.015 0.000 0.268 2 Q C -1.182 174.836 176.000 0.030 0.000 1.007 2 Q CA -0.617 55.200 55.803 0.023 0.000 0.810 2 Q CB 1.017 29.774 28.738 0.031 0.000 1.264 2 Q HN 0.373 nan 8.270 nan 0.000 0.452 3 I N 4.098 124.681 120.570 0.021 0.000 2.339 3 I HA 0.282 4.461 4.170 0.015 0.000 0.290 3 I C 0.480 176.612 176.117 0.025 0.000 0.994 3 I CA -0.712 60.603 61.300 0.026 0.000 1.191 3 I CB 1.737 39.743 38.000 0.009 0.000 1.343 3 I HN 0.698 nan 8.210 nan 0.000 0.458 4 T N 3.711 118.299 114.554 0.058 0.000 2.816 4 T HA 0.466 4.825 4.350 0.015 0.000 0.282 4 T C 0.473 175.149 174.700 -0.039 0.000 0.993 4 T CA -0.632 61.494 62.100 0.043 0.000 0.994 4 T CB 1.345 70.354 68.868 0.235 0.000 1.025 4 T HN 0.473 nan 8.240 nan 0.000 0.529 5 L N -0.264 120.817 121.223 -0.237 0.000 2.965 5 L HA 0.325 4.674 4.340 0.015 0.000 0.254 5 L C 0.977 177.675 176.870 -0.286 0.000 1.220 5 L CA -0.554 54.139 54.840 -0.244 0.000 1.023 5 L CB -0.264 41.633 42.059 -0.269 0.000 1.355 5 L HN 0.758 nan 8.230 nan 0.000 0.545 6 W N 1.178 122.475 121.300 -0.005 0.000 2.465 6 W HA -0.067 4.602 4.660 0.015 0.000 0.268 6 W C 1.344 177.859 176.519 -0.007 0.000 1.242 6 W CA 0.215 57.556 57.345 -0.006 0.000 1.248 6 W CB 0.070 29.527 29.460 -0.005 0.000 1.118 6 W HN 0.287 nan 8.180 nan 0.000 0.587 7 Q N -0.470 119.424 119.800 0.157 0.000 2.496 7 Q HA 0.513 4.862 4.340 0.015 0.000 0.286 7 Q C -0.399 175.622 176.000 0.035 0.000 1.103 7 Q CA -1.208 54.649 55.803 0.090 0.000 0.813 7 Q CB 1.091 29.885 28.738 0.093 0.000 1.444 7 Q HN -0.072 nan 8.270 nan 0.000 0.443 8 R N 1.412 121.924 120.500 0.021 0.000 2.570 8 R HA 0.111 4.460 4.340 0.015 0.000 0.277 8 R C -1.858 174.444 176.300 0.004 0.000 1.039 8 R CA -1.014 55.087 56.100 0.002 0.000 1.065 8 R CB -0.004 30.297 30.300 0.001 0.000 0.964 8 R HN 0.461 nan 8.270 nan 0.000 0.428 9 P HA 0.053 nan 4.420 nan 0.000 0.237 9 P C -0.710 176.587 177.300 -0.004 0.000 1.788 9 P CA 0.233 63.330 63.100 -0.006 0.000 1.061 9 P CB 0.065 31.755 31.700 -0.017 0.000 1.967 10 L N 2.671 123.896 121.223 0.002 0.000 2.326 10 L HA 0.472 4.822 4.340 0.015 0.000 0.278 10 L C 0.896 177.768 176.870 0.004 0.000 1.092 10 L CA -0.761 54.080 54.840 0.001 0.000 0.810 10 L CB 1.503 43.564 42.059 0.004 0.000 1.153 10 L HN 0.098 nan 8.230 nan 0.000 0.439 11 V N -0.654 119.261 119.914 0.002 0.000 3.130 11 V HA 0.612 4.741 4.120 0.015 0.000 0.310 11 V C -0.196 175.902 176.094 0.006 0.000 1.158 11 V CA -0.639 61.664 62.300 0.006 0.000 1.029 11 V CB 1.974 33.799 31.823 0.003 0.000 1.057 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 3.866 118.426 114.554 0.011 0.000 2.806 12 T HA 0.713 5.072 4.350 0.015 0.000 0.290 12 T C -0.053 174.655 174.700 0.013 0.000 0.966 12 T CA 0.023 62.129 62.100 0.010 0.000 1.060 12 T CB 0.602 69.477 68.868 0.011 0.000 0.927 12 T HN 0.927 nan 8.240 nan 0.000 0.485 13 I N -0.148 120.426 120.570 0.007 0.000 2.846 13 I HA 0.762 4.942 4.170 0.015 0.000 0.307 13 I C -0.615 175.505 176.117 0.004 0.000 1.053 13 I CA -1.239 60.066 61.300 0.009 0.000 1.050 13 I CB 2.143 40.145 38.000 0.003 0.000 1.239 13 I HN 0.346 nan 8.210 nan 0.000 0.439 14 K N 4.773 125.176 120.400 0.005 0.000 2.413 14 K HA 0.701 5.030 4.320 0.015 0.000 0.257 14 K C -1.878 174.719 176.600 -0.005 0.000 0.946 14 K CA -0.676 55.611 56.287 -0.000 0.000 0.823 14 K CB 2.181 34.682 32.500 0.003 0.000 1.109 14 K HN 0.834 nan 8.250 nan 0.000 0.427 15 I N 2.489 123.051 120.570 -0.014 0.000 2.644 15 I HA 0.332 4.511 4.170 0.015 0.000 0.291 15 I C 0.255 176.354 176.117 -0.030 0.000 1.180 15 I CA 0.073 61.360 61.300 -0.022 0.000 1.040 15 I CB 1.863 39.844 38.000 -0.030 0.000 1.255 15 I HN 0.876 nan 8.210 nan 0.000 0.422 16 G N 4.618 113.399 108.800 -0.031 0.000 2.283 16 G HA2 -0.128 3.841 3.960 0.015 0.000 0.280 16 G HA3 -0.128 3.841 3.960 0.015 0.000 0.280 16 G C 1.044 175.930 174.900 -0.023 0.000 1.029 16 G CA 0.540 45.620 45.100 -0.033 0.000 0.840 16 G HN 2.107 nan 8.290 nan 0.000 0.505 17 G N -2.096 106.694 108.800 -0.016 0.000 2.189 17 G HA2 -0.258 3.712 3.960 0.015 0.000 0.267 17 G HA3 -0.258 3.712 3.960 0.015 0.000 0.267 17 G C 0.225 175.118 174.900 -0.012 0.000 0.975 17 G CA 1.292 46.385 45.100 -0.012 0.000 0.644 17 G HN 1.210 nan 8.290 nan 0.000 0.537 18 Q N -0.716 119.075 119.800 -0.015 0.000 2.345 18 Q HA 0.717 5.066 4.340 0.015 0.000 0.268 18 Q C 0.027 176.020 176.000 -0.012 0.000 1.054 18 Q CA -0.890 54.904 55.803 -0.014 0.000 0.835 18 Q CB 1.965 30.691 28.738 -0.019 0.000 1.339 18 Q HN 0.300 nan 8.270 nan 0.000 0.447 19 L N 2.007 123.225 121.223 -0.009 0.000 2.312 19 L HA 0.509 4.858 4.340 0.015 0.000 0.281 19 L C -0.226 176.639 176.870 -0.008 0.000 1.070 19 L CA -0.186 54.650 54.840 -0.006 0.000 0.805 19 L CB 0.670 42.728 42.059 -0.003 0.000 1.174 19 L HN 0.451 nan 8.230 nan 0.000 0.434 20 K N 2.023 122.419 120.400 -0.007 0.000 2.509 20 K HA 0.471 4.800 4.320 0.015 0.000 0.266 20 K C -1.262 175.335 176.600 -0.005 0.000 0.987 20 K CA -0.927 55.355 56.287 -0.009 0.000 0.868 20 K CB 2.522 35.014 32.500 -0.014 0.000 1.421 20 K HN 0.435 nan 8.250 nan 0.000 0.444 21 E N 0.623 120.819 120.200 -0.006 0.000 2.204 21 E HA 0.591 4.950 4.350 0.015 0.000 0.276 21 E C -1.196 175.401 176.600 -0.006 0.000 0.974 21 E CA -0.679 55.719 56.400 -0.004 0.000 0.815 21 E CB 1.906 31.604 29.700 -0.003 0.000 1.119 21 E HN 0.574 nan 8.360 nan 0.000 0.393 22 A N 2.581 125.398 122.820 -0.005 0.000 2.556 22 A HA 0.546 4.875 4.320 0.015 0.000 0.294 22 A C -1.689 175.890 177.584 -0.008 0.000 1.091 22 A CA -0.707 51.325 52.037 -0.007 0.000 0.704 22 A CB 1.274 20.270 19.000 -0.007 0.000 1.300 22 A HN 0.448 nan 8.150 nan 0.000 0.406 23 L N 1.431 122.648 121.223 -0.010 0.000 2.282 23 L HA 0.558 4.907 4.340 0.015 0.000 0.288 23 L C -0.789 176.072 176.870 -0.015 0.000 1.033 23 L CA -0.313 54.520 54.840 -0.012 0.000 0.807 23 L CB 0.806 42.856 42.059 -0.014 0.000 1.209 23 L HN 0.589 nan 8.230 nan 0.000 0.423 24 L N 5.141 126.354 121.223 -0.017 0.000 2.385 24 L HA 0.260 4.609 4.340 0.015 0.000 0.281 24 L C -0.313 176.544 176.870 -0.022 0.000 1.106 24 L CA 0.073 54.900 54.840 -0.020 0.000 0.856 24 L CB 0.206 42.251 42.059 -0.024 0.000 1.186 24 L HN 0.588 nan 8.230 nan 0.000 0.453 25 D N 2.221 122.609 120.400 -0.020 0.000 2.454 25 D HA 0.105 4.755 4.640 0.015 0.000 0.247 25 D C 1.157 177.445 176.300 -0.019 0.000 1.129 25 D CA -0.302 53.685 54.000 -0.021 0.000 0.877 25 D CB 1.585 42.372 40.800 -0.021 0.000 1.082 25 D HN 0.588 nan 8.370 nan 0.000 0.537 26 T N -0.264 114.278 114.554 -0.019 0.000 3.035 26 T HA 0.025 4.384 4.350 0.015 0.000 0.268 26 T C 1.675 176.367 174.700 -0.014 0.000 1.109 26 T CA 0.641 62.733 62.100 -0.014 0.000 1.119 26 T CB 0.146 69.008 68.868 -0.010 0.000 0.900 26 T HN 0.294 nan 8.240 nan 0.000 0.503 27 G N 0.706 109.494 108.800 -0.020 0.000 2.880 27 G HA2 0.481 4.450 3.960 0.015 0.000 0.209 27 G HA3 0.481 4.450 3.960 0.015 0.000 0.209 27 G C 0.488 175.375 174.900 -0.022 0.000 1.157 27 G CA 0.041 45.128 45.100 -0.022 0.000 0.779 27 G HN 0.806 nan 8.290 nan 0.000 0.539 28 A N 0.511 123.320 122.820 -0.019 0.000 2.274 28 A HA 0.523 4.852 4.320 0.015 0.000 0.309 28 A C 0.700 178.279 177.584 -0.008 0.000 1.226 28 A CA -0.479 51.548 52.037 -0.016 0.000 0.853 28 A CB 0.800 19.790 19.000 -0.016 0.000 1.146 28 A HN 0.061 nan 8.150 nan 0.000 0.518 29 D N 0.984 121.381 120.400 -0.004 0.000 2.149 29 D HA -0.039 4.611 4.640 0.015 0.000 0.201 29 D C 0.022 176.327 176.300 0.009 0.000 0.972 29 D CA 1.431 55.434 54.000 0.004 0.000 0.835 29 D CB 0.265 41.071 40.800 0.010 0.000 0.966 29 D HN 0.634 nan 8.370 nan 0.000 0.476 30 D N -0.377 120.029 120.400 0.010 0.000 2.467 30 D HA 0.265 4.914 4.640 0.015 0.000 0.245 30 D C -0.309 175.999 176.300 0.012 0.000 1.038 30 D CA -0.343 53.667 54.000 0.017 0.000 1.038 30 D CB 1.477 42.293 40.800 0.026 0.000 1.278 30 D HN -0.268 nan 8.370 nan 0.000 0.564 31 T N 0.530 115.095 114.554 0.018 0.000 2.767 31 T HA 0.461 4.820 4.350 0.015 0.000 0.284 31 T C -0.190 174.521 174.700 0.018 0.000 0.973 31 T CA -0.501 61.607 62.100 0.014 0.000 0.996 31 T CB 0.946 69.824 68.868 0.016 0.000 0.927 31 T HN 0.056 nan 8.240 nan 0.000 0.456 32 V N 5.315 125.234 119.914 0.008 0.000 2.483 32 V HA 0.530 4.659 4.120 0.015 0.000 0.297 32 V C -0.362 175.730 176.094 -0.002 0.000 1.027 32 V CA -0.884 61.420 62.300 0.008 0.000 0.855 32 V CB 1.483 33.307 31.823 0.002 0.000 0.995 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.690 123.910 121.223 -0.005 0.000 2.319 33 L HA 0.612 4.962 4.340 0.015 0.000 0.267 33 L C 0.371 177.226 176.870 -0.025 0.000 1.011 33 L CA -0.839 53.990 54.840 -0.018 0.000 0.818 33 L CB 2.136 44.178 42.059 -0.028 0.000 1.316 33 L HN 0.597 nan 8.230 nan 0.000 0.432 34 E N 0.526 120.709 120.200 -0.028 0.000 2.422 34 E HA -0.006 4.354 4.350 0.015 0.000 0.260 34 E C -0.435 176.140 176.600 -0.043 0.000 1.108 34 E CA -0.300 56.081 56.400 -0.031 0.000 0.943 34 E CB 0.504 30.187 29.700 -0.027 0.000 0.961 34 E HN 0.333 nan 8.360 nan 0.000 0.443 35 E N 2.654 122.828 120.200 -0.044 0.000 2.765 35 E HA -0.081 4.278 4.350 0.015 0.000 0.256 35 E C -0.682 175.881 176.600 -0.061 0.000 0.935 35 E CA 0.973 57.340 56.400 -0.055 0.000 0.954 35 E CB 0.018 29.689 29.700 -0.048 0.000 0.908 35 E HN 0.461 nan 8.360 nan 0.000 0.500 36 M N 1.308 120.858 119.600 -0.083 0.000 2.949 36 M HA 0.386 4.875 4.480 0.015 0.000 0.270 36 M C -1.088 175.137 176.300 -0.125 0.000 1.221 36 M CA -0.957 54.288 55.300 -0.091 0.000 0.818 36 M CB 1.556 34.099 32.600 -0.095 0.000 1.635 36 M HN 0.195 nan 8.290 nan 0.000 0.492 37 S N 1.046 116.676 115.700 -0.116 0.000 2.442 37 S HA 0.799 5.278 4.470 0.015 0.000 0.297 37 S C -1.073 173.409 174.600 -0.197 0.000 1.131 37 S CA -0.643 57.482 58.200 -0.126 0.000 1.092 37 S CB 0.288 63.451 63.200 -0.062 0.000 0.998 37 S HN 0.581 nan 8.310 nan 0.000 0.478 38 L N 5.545 126.572 121.223 -0.328 0.000 2.333 38 L HA 0.653 5.003 4.340 0.015 0.000 0.263 38 L C -1.915 174.847 176.870 -0.179 0.000 1.014 38 L CA -2.173 52.426 54.840 -0.402 0.000 0.820 38 L CB 2.159 43.673 42.059 -0.908 0.000 1.352 38 L HN 0.529 nan 8.230 nan 0.000 0.421 39 P HA 0.403 nan 4.420 nan 0.000 0.276 39 P C -0.014 177.406 177.300 0.199 0.000 1.252 39 P CA 0.200 63.342 63.100 0.069 0.000 0.802 39 P CB 1.325 33.049 31.700 0.040 0.000 1.035 40 G N 1.059 109.971 108.800 0.187 0.000 2.681 40 G HA2 -0.166 3.803 3.960 0.015 0.000 0.220 40 G HA3 -0.166 3.803 3.960 0.015 0.000 0.220 40 G C -0.712 174.335 174.900 0.244 0.000 1.353 40 G CA -0.671 44.546 45.100 0.196 0.000 0.872 40 G HN 0.759 nan 8.290 nan 0.000 0.557 41 R N -0.188 120.397 120.500 0.142 0.000 2.532 41 R HA 0.614 4.963 4.340 0.015 0.000 0.272 41 R C 0.330 176.625 176.300 -0.007 0.000 1.032 41 R CA -0.144 55.981 56.100 0.042 0.000 1.089 41 R CB 1.051 31.314 30.300 -0.063 0.000 1.098 41 R HN 0.734 nan 8.270 nan 0.000 0.526 42 W N 0.703 121.832 121.300 -0.285 0.000 2.820 42 W HA 0.592 5.256 4.660 0.006 0.000 0.350 42 W C -1.254 175.106 176.519 -0.265 0.000 1.116 42 W CA -1.034 56.005 57.345 -0.510 0.000 1.146 42 W CB 0.677 29.558 29.460 -0.965 0.000 1.433 42 W HN 0.331 nan 8.180 nan 0.000 0.561 43 K N 1.756 122.166 120.400 0.018 0.000 2.340 43 K HA 0.508 4.837 4.320 0.015 0.000 0.244 43 K C -2.515 174.206 176.600 0.201 0.000 0.973 43 K CA -1.736 54.522 56.287 -0.049 0.000 0.828 43 K CB 2.656 35.131 32.500 -0.043 0.000 1.226 43 K HN 0.099 nan 8.250 nan 0.000 0.437 44 P HA 0.237 nan 4.420 nan 0.000 0.281 44 P C -1.428 175.947 177.300 0.125 0.000 1.249 44 P CA -0.397 62.834 63.100 0.218 0.000 0.810 44 P CB 1.234 33.022 31.700 0.147 0.000 1.008 45 K N 1.865 122.339 120.400 0.123 0.000 2.562 45 K HA 0.488 4.817 4.320 0.015 0.000 0.267 45 K C -1.177 175.479 176.600 0.094 0.000 0.938 45 K CA -0.685 55.656 56.287 0.090 0.000 0.840 45 K CB 1.493 34.042 32.500 0.082 0.000 1.390 45 K HN 0.313 nan 8.250 nan 0.000 0.428 46 M N 5.383 125.043 119.600 0.100 0.000 2.294 46 M HA 0.453 4.942 4.480 0.015 0.000 0.335 46 M C -0.270 176.150 176.300 0.199 0.000 1.079 46 M CA -0.729 54.658 55.300 0.145 0.000 0.982 46 M CB 0.732 33.403 32.600 0.118 0.000 1.651 46 M HN 0.600 nan 8.290 nan 0.000 0.437 47 I N -0.540 120.150 120.570 0.199 0.000 2.689 47 I HA 0.989 5.169 4.170 0.015 0.000 0.299 47 I C -0.048 176.081 176.117 0.019 0.000 1.059 47 I CA -0.894 60.483 61.300 0.129 0.000 1.055 47 I CB 2.380 40.408 38.000 0.046 0.000 1.243 47 I HN 0.639 nan 8.210 nan 0.000 0.425 48 G N 2.350 111.012 108.800 -0.230 0.000 2.415 48 G HA2 0.692 4.661 3.960 0.015 0.000 0.327 48 G HA3 0.692 4.661 3.960 0.015 0.000 0.327 48 G C -0.497 174.154 174.900 -0.414 0.000 1.182 48 G CA -0.606 44.036 45.100 -0.763 0.000 0.924 48 G HN 1.056 nan 8.290 nan 0.000 0.470 49 G N 0.301 108.880 108.800 -0.368 0.000 3.075 49 G HA2 0.431 4.400 3.960 0.015 0.000 0.253 49 G HA3 0.431 4.400 3.960 0.015 0.000 0.253 49 G C 0.921 175.703 174.900 -0.197 0.000 1.353 49 G CA -0.602 44.373 45.100 -0.209 0.000 1.051 49 G HN 0.677 nan 8.290 nan 0.000 0.553 50 I N -0.195 120.302 120.570 -0.122 0.000 2.361 50 I HA -0.002 4.177 4.170 0.015 0.000 0.251 50 I C 2.140 178.208 176.117 -0.082 0.000 1.133 50 I CA 1.769 63.013 61.300 -0.092 0.000 1.413 50 I CB 0.027 37.990 38.000 -0.062 0.000 1.073 50 I HN 0.483 nan 8.210 nan 0.000 0.424 51 G N -0.015 108.738 108.800 -0.079 0.000 2.939 51 G HA2 0.455 4.424 3.960 0.015 0.000 0.210 51 G HA3 0.455 4.424 3.960 0.015 0.000 0.210 51 G C 0.570 175.446 174.900 -0.041 0.000 1.160 51 G CA 0.519 45.590 45.100 -0.048 0.000 0.770 51 G HN 0.685 nan 8.290 nan 0.000 0.543 52 G N -1.028 107.710 108.800 -0.104 0.000 2.320 52 G HA2 0.276 4.245 3.960 0.015 0.000 0.274 52 G HA3 0.276 4.245 3.960 0.015 0.000 0.274 52 G C -1.402 173.382 174.900 -0.194 0.000 1.324 52 G CA -1.100 43.967 45.100 -0.054 0.000 0.957 52 G HN 0.108 nan 8.290 nan 0.000 0.481 53 F N 0.698 120.650 119.950 0.003 0.000 2.470 53 F HA 0.841 5.376 4.527 0.012 0.000 0.329 53 F C 0.953 176.756 175.800 0.005 0.000 1.072 53 F CA -0.579 57.424 58.000 0.005 0.000 0.989 53 F CB 1.870 40.875 39.000 0.007 0.000 1.193 53 F HN 0.634 nan 8.300 nan 0.000 0.481 54 I N -1.351 119.326 120.570 0.178 0.000 2.969 54 I HA 0.600 4.780 4.170 0.015 0.000 0.307 54 I C -1.504 174.674 176.117 0.101 0.000 1.149 54 I CA -1.206 60.157 61.300 0.104 0.000 1.008 54 I CB 2.516 40.544 38.000 0.046 0.000 1.232 54 I HN 0.403 nan 8.210 nan 0.000 0.435 55 K N 3.580 124.022 120.400 0.070 0.000 2.183 55 K HA 0.665 4.994 4.320 0.015 0.000 0.274 55 K C -0.616 176.003 176.600 0.032 0.000 1.009 55 K CA -0.725 55.600 56.287 0.064 0.000 0.888 55 K CB 2.144 34.681 32.500 0.062 0.000 1.078 55 K HN 0.594 nan 8.250 nan 0.000 0.459 56 V N -0.460 119.475 119.914 0.035 0.000 3.141 56 V HA 0.576 4.705 4.120 0.015 0.000 0.312 56 V C -0.802 175.276 176.094 -0.026 0.000 1.157 56 V CA -1.375 60.919 62.300 -0.008 0.000 1.041 56 V CB 1.916 33.749 31.823 0.016 0.000 1.071 56 V HN 0.677 nan 8.190 nan 0.000 0.441 57 R N 1.451 121.877 120.500 -0.123 0.000 2.294 57 R HA 0.498 4.847 4.340 0.015 0.000 0.319 57 R C -0.757 175.532 176.300 -0.018 0.000 0.984 57 R CA -0.440 55.532 56.100 -0.214 0.000 0.861 57 R CB 1.836 31.688 30.300 -0.747 0.000 1.104 57 R HN 0.891 nan 8.270 nan 0.000 0.451 58 Q N 3.330 123.156 119.800 0.044 0.000 2.314 58 Q HA 0.241 4.590 4.340 0.015 0.000 0.259 58 Q C -1.492 174.477 176.000 -0.052 0.000 0.951 58 Q CA -0.503 55.334 55.803 0.055 0.000 0.909 58 Q CB 0.822 29.605 28.738 0.076 0.000 1.236 58 Q HN 0.501 nan 8.270 nan 0.000 0.444 59 Y N 2.102 122.469 120.300 0.112 0.000 2.377 59 Y HA 0.355 4.912 4.550 0.012 0.000 0.339 59 Y C -0.143 175.799 175.900 0.071 0.000 1.011 59 Y CA -0.755 57.408 58.100 0.106 0.000 1.093 59 Y CB 1.595 40.102 38.460 0.078 0.000 1.201 59 Y HN 0.573 nan 8.280 nan 0.000 0.455 60 D N 1.670 122.186 120.400 0.194 0.000 2.326 60 D HA 0.187 4.836 4.640 0.015 0.000 0.248 60 D C -0.437 175.929 176.300 0.109 0.000 1.001 60 D CA -0.501 53.573 54.000 0.122 0.000 0.961 60 D CB 1.436 42.283 40.800 0.078 0.000 1.183 60 D HN 0.583 nan 8.370 nan 0.000 0.502 61 Q N -0.012 119.834 119.800 0.076 0.000 2.435 61 Q HA -0.171 4.178 4.340 0.015 0.000 0.312 61 Q C -0.627 175.408 176.000 0.059 0.000 1.333 61 Q CA 0.364 56.202 55.803 0.059 0.000 0.883 61 Q CB -0.651 28.117 28.738 0.051 0.000 1.170 61 Q HN 0.342 nan 8.270 nan 0.000 0.443 62 I N 1.247 121.853 120.570 0.060 0.000 2.353 62 I HA 0.198 4.378 4.170 0.015 0.000 0.293 62 I C 0.378 176.510 176.117 0.026 0.000 0.992 62 I CA -0.750 60.574 61.300 0.041 0.000 1.268 62 I CB 1.046 39.067 38.000 0.035 0.000 1.387 62 I HN 0.192 nan 8.210 nan 0.000 0.478 63 L N 8.400 129.632 121.223 0.016 0.000 2.331 63 L HA 0.508 4.857 4.340 0.015 0.000 0.278 63 L C -0.514 176.360 176.870 0.007 0.000 1.106 63 L CA 0.394 55.242 54.840 0.013 0.000 0.824 63 L CB 0.551 42.617 42.059 0.010 0.000 1.142 63 L HN 0.552 nan 8.230 nan 0.000 0.443 64 I N 3.957 124.534 120.570 0.013 0.000 2.692 64 I HA 0.380 4.560 4.170 0.015 0.000 0.293 64 I C -1.318 174.812 176.117 0.021 0.000 1.200 64 I CA -0.485 60.822 61.300 0.011 0.000 1.036 64 I CB 1.853 39.858 38.000 0.009 0.000 1.258 64 I HN 0.734 nan 8.210 nan 0.000 0.421 65 E N 7.509 127.722 120.200 0.021 0.000 2.151 65 E HA 0.545 4.905 4.350 0.015 0.000 0.275 65 E C -1.424 175.201 176.600 0.042 0.000 0.936 65 E CA -0.697 55.724 56.400 0.035 0.000 0.777 65 E CB 1.537 31.253 29.700 0.025 0.000 1.108 65 E HN 0.516 nan 8.360 nan 0.000 0.401 66 I N 4.214 124.825 120.570 0.067 0.000 2.411 66 I HA 0.174 4.353 4.170 0.015 0.000 0.284 66 I C -0.096 176.082 176.117 0.101 0.000 1.012 66 I CA -0.808 60.525 61.300 0.055 0.000 1.119 66 I CB 1.331 39.345 38.000 0.024 0.000 1.261 66 I HN 0.741 nan 8.210 nan 0.000 0.448 67 C N 5.236 124.585 119.300 0.082 0.000 4.268 67 C HA -0.175 4.294 4.460 0.015 0.000 0.299 67 C C 1.649 176.757 174.990 0.198 0.000 1.429 67 C CA 0.813 59.901 59.018 0.115 0.000 2.018 67 C CB -2.422 25.374 27.740 0.093 0.000 1.277 67 C HN 1.306 nan 8.230 nan 0.000 0.767 68 G N -1.536 107.338 108.800 0.122 0.000 2.225 68 G HA2 -0.247 3.723 3.960 0.015 0.000 0.254 68 G HA3 -0.247 3.723 3.960 0.015 0.000 0.254 68 G C -0.278 174.622 174.900 0.001 0.000 0.988 68 G CA 0.613 45.743 45.100 0.050 0.000 0.625 68 G HN 0.838 nan 8.290 nan 0.000 0.527 69 H N 1.333 120.405 119.070 0.002 0.000 2.620 69 H HA 0.555 5.120 4.556 0.015 0.000 0.313 69 H C 0.534 175.863 175.328 0.002 0.000 1.075 69 H CA -0.005 56.045 56.048 0.003 0.000 1.397 69 H CB 0.840 30.604 29.762 0.003 0.000 1.446 69 H HN 0.247 nan 8.280 nan 0.000 0.493 70 K N 2.249 122.692 120.400 0.073 0.000 2.276 70 K HA 0.639 4.969 4.320 0.015 0.000 0.283 70 K C -0.415 176.219 176.600 0.056 0.000 1.044 70 K CA -0.493 55.824 56.287 0.049 0.000 0.944 70 K CB 1.212 33.723 32.500 0.018 0.000 1.012 70 K HN 0.654 nan 8.250 nan 0.000 0.472 71 A N 3.445 126.292 122.820 0.045 0.000 2.515 71 A HA 0.762 5.092 4.320 0.015 0.000 0.296 71 A C -1.036 176.565 177.584 0.029 0.000 1.094 71 A CA -0.845 51.215 52.037 0.038 0.000 0.718 71 A CB 1.076 20.098 19.000 0.038 0.000 1.307 71 A HN 0.688 nan 8.150 nan 0.000 0.408 72 I N 1.124 121.711 120.570 0.028 0.000 2.529 72 I HA 0.603 4.783 4.170 0.015 0.000 0.284 72 I C 0.334 176.470 176.117 0.031 0.000 1.088 72 I CA -0.120 61.197 61.300 0.028 0.000 1.062 72 I CB 1.898 39.913 38.000 0.026 0.000 1.218 72 I HN 0.955 nan 8.210 nan 0.000 0.442 73 G N 3.210 112.032 108.800 0.036 0.000 2.634 73 G HA2 0.409 4.379 3.960 0.015 0.000 0.309 73 G HA3 0.409 4.379 3.960 0.015 0.000 0.309 73 G C -1.198 173.734 174.900 0.054 0.000 1.299 73 G CA -0.410 44.714 45.100 0.040 0.000 0.798 73 G HN 0.252 nan 8.290 nan 0.000 0.490 74 T N 0.367 114.955 114.554 0.056 0.000 2.851 74 T HA 0.507 4.867 4.350 0.015 0.000 0.298 74 T C -0.230 174.516 174.700 0.076 0.000 0.977 74 T CA 0.093 62.237 62.100 0.075 0.000 1.126 74 T CB 1.208 70.115 68.868 0.065 0.000 0.916 74 T HN 0.489 nan 8.240 nan 0.000 0.529 75 V N 4.895 124.875 119.914 0.110 0.000 2.656 75 V HA 0.483 4.612 4.120 0.015 0.000 0.307 75 V C -0.316 175.867 176.094 0.149 0.000 1.051 75 V CA -0.926 61.433 62.300 0.098 0.000 0.893 75 V CB 1.821 33.683 31.823 0.066 0.000 0.999 75 V HN 0.707 nan 8.190 nan 0.000 0.426 76 L N 4.437 125.721 121.223 0.102 0.000 2.325 76 L HA 0.754 5.103 4.340 0.015 0.000 0.278 76 L C -0.774 176.143 176.870 0.077 0.000 1.023 76 L CA -0.897 54.005 54.840 0.104 0.000 0.811 76 L CB 1.974 44.071 42.059 0.064 0.000 1.249 76 L HN 0.325 nan 8.230 nan 0.000 0.431 77 V N 1.524 121.486 119.914 0.080 0.000 2.487 77 V HA 0.932 5.062 4.120 0.015 0.000 0.298 77 V C 0.265 176.344 176.094 -0.026 0.000 1.028 77 V CA -0.229 62.084 62.300 0.021 0.000 0.860 77 V CB 1.420 33.260 31.823 0.027 0.000 0.991 77 V HN 1.007 nan 8.190 nan 0.000 0.427 78 G N 4.830 113.611 108.800 -0.030 0.000 2.428 78 G HA2 0.497 4.466 3.960 0.015 0.000 0.304 78 G HA3 0.497 4.466 3.960 0.015 0.000 0.304 78 G C -3.177 171.706 174.900 -0.028 0.000 1.303 78 G CA -0.624 44.454 45.100 -0.037 0.000 0.825 78 G HN 0.409 nan 8.290 nan 0.000 0.484 79 P HA 0.197 nan 4.420 nan 0.000 0.241 79 P C -0.047 177.243 177.300 -0.015 0.000 1.760 79 P CA 0.450 63.539 63.100 -0.018 0.000 1.081 79 P CB 0.080 31.772 31.700 -0.013 0.000 1.975 80 T N 2.085 116.629 114.554 -0.017 0.000 2.902 80 T HA 0.393 4.752 4.350 0.015 0.000 0.283 80 T C -1.390 173.300 174.700 -0.017 0.000 1.009 80 T CA -2.078 60.011 62.100 -0.017 0.000 1.051 80 T CB 0.861 69.719 68.868 -0.017 0.000 0.999 80 T HN -0.035 nan 8.240 nan 0.000 0.474 81 P HA 0.060 nan 4.420 nan 0.000 0.218 81 P C -0.160 177.131 177.300 -0.015 0.000 1.149 81 P CA 0.691 63.781 63.100 -0.016 0.000 0.817 81 P CB 0.032 31.721 31.700 -0.018 0.000 0.785 82 V N -6.012 113.893 119.914 -0.016 0.000 3.242 82 V HA 0.444 4.573 4.120 0.015 0.000 0.298 82 V C -1.190 174.895 176.094 -0.015 0.000 1.352 82 V CA -1.446 60.845 62.300 -0.015 0.000 1.052 82 V CB 1.647 33.462 31.823 -0.013 0.000 1.101 82 V HN -0.264 nan 8.190 nan 0.000 0.446 83 N N 1.687 120.378 118.700 -0.014 0.000 2.468 83 N HA 0.475 5.224 4.740 0.015 0.000 0.265 83 N C -0.758 174.745 175.510 -0.013 0.000 1.199 83 N CA 0.351 53.392 53.050 -0.014 0.000 0.928 83 N CB 0.932 39.410 38.487 -0.014 0.000 1.059 83 N HN 0.716 nan 8.380 nan 0.000 0.467 84 I N 3.262 123.825 120.570 -0.012 0.000 2.406 84 I HA 0.278 4.458 4.170 0.015 0.000 0.290 84 I C -0.242 175.870 176.117 -0.008 0.000 0.999 84 I CA -0.755 60.539 61.300 -0.012 0.000 1.124 84 I CB 1.620 39.612 38.000 -0.014 0.000 1.289 84 I HN 0.160 nan 8.210 nan 0.000 0.441 85 I N 5.645 126.209 120.570 -0.009 0.000 2.297 85 I HA 0.363 4.543 4.170 0.015 0.000 0.291 85 I C 0.824 176.936 176.117 -0.009 0.000 1.033 85 I CA 0.028 61.323 61.300 -0.007 0.000 1.253 85 I CB 0.634 38.627 38.000 -0.010 0.000 1.396 85 I HN 0.597 nan 8.210 nan 0.000 0.476 86 G N 5.732 114.530 108.800 -0.004 0.000 2.557 86 G HA2 0.385 4.354 3.960 0.015 0.000 0.302 86 G HA3 0.385 4.354 3.960 0.015 0.000 0.302 86 G C 0.898 175.796 174.900 -0.003 0.000 1.311 86 G CA -0.522 44.576 45.100 -0.004 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.145 120.644 120.500 -0.002 0.000 2.127 87 R HA -0.149 4.200 4.340 0.015 0.000 0.238 87 R C 2.444 178.745 176.300 0.002 0.000 1.134 87 R CA 1.530 57.629 56.100 -0.002 0.000 0.975 87 R CB -0.216 30.084 30.300 0.000 0.000 0.865 87 R HN 0.717 nan 8.270 nan 0.000 0.447 88 N N 1.288 119.992 118.700 0.007 0.000 2.149 88 N HA -0.203 4.546 4.740 0.015 0.000 0.188 88 N C 1.557 177.073 175.510 0.011 0.000 1.019 88 N CA 1.542 54.599 53.050 0.012 0.000 0.857 88 N CB -0.289 38.209 38.487 0.019 0.000 0.997 88 N HN 0.303 nan 8.380 nan 0.000 0.426 89 L N -0.213 121.015 121.223 0.008 0.000 2.408 89 L HA 0.213 4.562 4.340 0.015 0.000 0.215 89 L C 2.440 179.307 176.870 -0.005 0.000 1.081 89 L CA -0.005 54.839 54.840 0.006 0.000 0.840 89 L CB -0.125 41.939 42.059 0.008 0.000 1.002 89 L HN 0.001 nan 8.230 nan 0.000 0.468 90 L N 0.139 121.356 121.223 -0.011 0.000 2.083 90 L HA -0.167 4.182 4.340 0.015 0.000 0.209 90 L C 2.815 179.672 176.870 -0.022 0.000 1.083 90 L CA 1.899 56.725 54.840 -0.024 0.000 0.752 90 L CB -0.922 41.123 42.059 -0.022 0.000 0.899 90 L HN 0.434 nan 8.230 nan 0.000 0.433 91 T N -3.627 110.921 114.554 -0.010 0.000 2.867 91 T HA -0.199 4.160 4.350 0.015 0.000 0.268 91 T C 1.769 176.469 174.700 -0.001 0.000 1.057 91 T CA 0.844 62.940 62.100 -0.006 0.000 1.136 91 T CB -0.215 68.653 68.868 -0.000 0.000 0.874 91 T HN 0.356 nan 8.240 nan 0.000 0.466 92 Q N 0.925 120.727 119.800 0.004 0.000 2.119 92 Q HA 0.053 4.402 4.340 0.015 0.000 0.201 92 Q C 2.336 178.349 176.000 0.020 0.000 0.972 92 Q CA 1.472 57.284 55.803 0.015 0.000 0.847 92 Q CB -0.380 28.370 28.738 0.020 0.000 0.903 92 Q HN 0.846 nan 8.270 nan 0.000 0.433 93 I N -3.869 116.700 120.570 -0.002 0.000 3.812 93 I HA 0.335 4.514 4.170 0.015 0.000 0.320 93 I C 0.770 176.861 176.117 -0.043 0.000 1.276 93 I CA 0.478 61.767 61.300 -0.019 0.000 1.164 93 I CB -0.155 37.775 38.000 -0.117 0.000 1.009 93 I HN 0.132 nan 8.210 nan 0.000 0.431 94 G N 1.688 110.475 108.800 -0.022 0.000 2.198 94 G HA2 -0.307 3.662 3.960 0.015 0.000 0.257 94 G HA3 -0.307 3.662 3.960 0.015 0.000 0.257 94 G C 0.162 175.039 174.900 -0.038 0.000 1.042 94 G CA 0.130 45.219 45.100 -0.019 0.000 0.791 94 G HN 0.622 nan 8.290 nan 0.000 0.502 95 C N 1.719 120.989 119.300 -0.050 0.000 2.527 95 C HA 0.857 5.326 4.460 0.015 0.000 0.396 95 C C 1.141 176.112 174.990 -0.031 0.000 1.289 95 C CA 0.750 59.737 59.018 -0.051 0.000 2.047 95 C CB -0.125 27.580 27.740 -0.059 0.000 2.568 95 C HN 1.136 nan 8.230 nan 0.000 0.573 96 T N 4.374 118.911 114.554 -0.027 0.000 2.901 96 T HA 0.616 4.975 4.350 0.015 0.000 0.293 96 T C -0.915 173.777 174.700 -0.013 0.000 1.084 96 T CA -0.809 61.278 62.100 -0.022 0.000 1.008 96 T CB 1.025 69.875 68.868 -0.029 0.000 1.170 96 T HN 0.622 nan 8.240 nan 0.000 0.509 97 L N 1.960 123.181 121.223 -0.004 0.000 2.295 97 L HA 0.577 4.926 4.340 0.015 0.000 0.285 97 L C -0.132 176.738 176.870 -0.000 0.000 1.035 97 L CA -0.859 53.998 54.840 0.030 0.000 0.806 97 L CB 1.156 43.260 42.059 0.074 0.000 1.214 97 L HN 0.684 nan 8.230 nan 0.000 0.426 98 N N 3.755 122.475 118.700 0.034 0.000 2.235 98 N HA 0.710 5.459 4.740 0.015 0.000 0.293 98 N C -1.180 174.388 175.510 0.097 0.000 1.083 98 N CA -0.307 52.716 53.050 -0.045 0.000 0.801 98 N CB 3.040 41.505 38.487 -0.036 0.000 1.559 98 N HN 0.434 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574