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 3gga_1_H 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.566 120.380 119.800 0.023 0.000 2.333 2 Q HA 0.690 5.030 4.340 -0.000 0.000 0.268 2 Q C -1.175 174.845 176.000 0.033 0.000 1.007 2 Q CA -0.595 55.223 55.803 0.025 0.000 0.810 2 Q CB 0.938 29.697 28.738 0.034 0.000 1.264 2 Q HN 0.354 nan 8.270 nan 0.000 0.452 3 I N 4.111 124.697 120.570 0.026 0.000 2.355 3 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 3 I C 0.490 176.626 176.117 0.032 0.000 0.999 3 I CA -0.727 60.592 61.300 0.030 0.000 1.163 3 I CB 1.708 39.716 38.000 0.013 0.000 1.316 3 I HN 0.689 nan 8.210 nan 0.000 0.454 4 T N 3.562 118.157 114.554 0.068 0.000 2.816 4 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 4 T C 0.430 175.125 174.700 -0.009 0.000 0.993 4 T CA -0.542 61.599 62.100 0.068 0.000 0.994 4 T CB 1.323 70.351 68.868 0.267 0.000 1.025 4 T HN 0.488 nan 8.240 nan 0.000 0.529 5 L N -0.162 120.940 121.223 -0.202 0.000 3.066 5 L HA 0.338 4.678 4.340 -0.000 0.000 0.265 5 L C 0.945 177.653 176.870 -0.270 0.000 1.232 5 L CA -0.581 54.121 54.840 -0.229 0.000 1.031 5 L CB -0.184 41.719 42.059 -0.259 0.000 1.379 5 L HN 0.755 nan 8.230 nan 0.000 0.563 6 W N 0.578 121.869 121.300 -0.014 0.000 2.402 6 W HA -0.016 4.645 4.660 0.001 0.000 0.286 6 W C 1.051 177.562 176.519 -0.013 0.000 1.221 6 W CA 0.181 57.517 57.345 -0.014 0.000 1.257 6 W CB -0.099 29.355 29.460 -0.011 0.000 1.120 6 W HN 0.192 nan 8.180 nan 0.000 0.551 7 Q N -0.218 119.686 119.800 0.174 0.000 2.359 7 Q HA 0.438 4.778 4.340 -0.000 0.000 0.275 7 Q C -0.236 175.787 176.000 0.039 0.000 1.082 7 Q CA -1.239 54.620 55.803 0.094 0.000 0.849 7 Q CB 1.264 30.056 28.738 0.089 0.000 1.377 7 Q HN -0.152 nan 8.270 nan 0.000 0.452 8 R N 2.202 122.715 120.500 0.022 0.000 2.502 8 R HA 0.031 4.371 4.340 -0.000 0.000 0.292 8 R C -1.882 174.421 176.300 0.006 0.000 0.998 8 R CA -0.873 55.230 56.100 0.003 0.000 1.056 8 R CB -0.060 30.241 30.300 0.002 0.000 0.939 8 R HN 0.353 nan 8.270 nan 0.000 0.411 9 P HA 0.006 nan 4.420 nan 0.000 0.235 9 P C -0.675 176.625 177.300 -0.000 0.000 1.765 9 P CA 0.327 63.426 63.100 -0.002 0.000 1.034 9 P CB 0.005 31.697 31.700 -0.014 0.000 1.984 10 L N 2.468 123.694 121.223 0.005 0.000 2.305 10 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 10 L C 0.868 177.743 176.870 0.008 0.000 1.085 10 L CA -0.670 54.173 54.840 0.004 0.000 0.813 10 L CB 1.352 43.414 42.059 0.005 0.000 1.157 10 L HN 0.089 nan 8.230 nan 0.000 0.436 11 V N -0.517 119.401 119.914 0.007 0.000 3.102 11 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 11 V C -0.049 176.051 176.094 0.010 0.000 1.135 11 V CA -0.700 61.607 62.300 0.011 0.000 1.022 11 V CB 1.876 33.707 31.823 0.013 0.000 1.056 11 V HN 0.621 nan 8.190 nan 0.000 0.436 12 T N 4.310 118.872 114.554 0.014 0.000 2.869 12 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 12 T C -0.008 174.701 174.700 0.014 0.000 0.987 12 T CA 0.192 62.299 62.100 0.012 0.000 1.109 12 T CB 0.445 69.320 68.868 0.012 0.000 0.932 12 T HN 0.980 nan 8.240 nan 0.000 0.518 13 I N -0.452 120.123 120.570 0.009 0.000 2.785 13 I HA 0.733 4.903 4.170 -0.000 0.000 0.302 13 I C -0.652 175.467 176.117 0.003 0.000 1.069 13 I CA -1.230 60.076 61.300 0.009 0.000 1.045 13 I CB 2.186 40.189 38.000 0.005 0.000 1.236 13 I HN 0.332 nan 8.210 nan 0.000 0.429 14 K N 5.557 125.959 120.400 0.003 0.000 2.323 14 K HA 0.700 5.020 4.320 -0.000 0.000 0.259 14 K C -1.746 174.849 176.600 -0.007 0.000 0.947 14 K CA -0.724 55.562 56.287 -0.003 0.000 0.819 14 K CB 1.998 34.498 32.500 -0.001 0.000 1.109 14 K HN 0.827 nan 8.250 nan 0.000 0.429 15 I N 2.441 123.002 120.570 -0.015 0.000 2.607 15 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 15 I C 0.156 176.254 176.117 -0.032 0.000 1.129 15 I CA -0.099 61.187 61.300 -0.024 0.000 1.042 15 I CB 1.744 39.725 38.000 -0.032 0.000 1.242 15 I HN 0.856 nan 8.210 nan 0.000 0.421 16 G N 5.192 113.972 108.800 -0.034 0.000 2.424 16 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.294 16 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.294 16 G C 1.057 175.941 174.900 -0.027 0.000 0.939 16 G CA 0.803 45.882 45.100 -0.035 0.000 1.143 16 G HN 2.039 nan 8.290 nan 0.000 0.507 17 G N -1.404 107.384 108.800 -0.019 0.000 2.304 17 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 17 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 17 G C 0.464 175.356 174.900 -0.014 0.000 1.014 17 G CA 1.115 46.206 45.100 -0.015 0.000 0.619 17 G HN 1.107 nan 8.290 nan 0.000 0.525 18 Q N -0.007 119.782 119.800 -0.018 0.000 2.230 18 Q HA 0.699 5.039 4.340 -0.000 0.000 0.253 18 Q C 0.149 176.140 176.000 -0.014 0.000 0.919 18 Q CA -0.564 55.229 55.803 -0.017 0.000 0.908 18 Q CB 1.549 30.275 28.738 -0.021 0.000 1.245 18 Q HN 0.398 nan 8.270 nan 0.000 0.437 19 L N 2.790 124.006 121.223 -0.010 0.000 2.292 19 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 19 L C -0.191 176.674 176.870 -0.008 0.000 1.065 19 L CA -0.136 54.700 54.840 -0.007 0.000 0.806 19 L CB 0.676 42.732 42.059 -0.004 0.000 1.175 19 L HN 0.489 nan 8.230 nan 0.000 0.431 20 K N 1.999 122.394 120.400 -0.008 0.000 2.495 20 K HA 0.498 4.818 4.320 -0.000 0.000 0.268 20 K C -1.273 175.324 176.600 -0.005 0.000 1.008 20 K CA -0.917 55.365 56.287 -0.008 0.000 0.882 20 K CB 2.451 34.943 32.500 -0.013 0.000 1.443 20 K HN 0.396 nan 8.250 nan 0.000 0.447 21 E N 0.399 120.595 120.200 -0.005 0.000 2.179 21 E HA 0.629 4.979 4.350 -0.000 0.000 0.275 21 E C -1.628 174.969 176.600 -0.005 0.000 0.945 21 E CA -0.709 55.689 56.400 -0.003 0.000 0.792 21 E CB 1.685 31.384 29.700 -0.002 0.000 1.125 21 E HN 0.601 nan 8.360 nan 0.000 0.397 22 A N 3.468 126.286 122.820 -0.003 0.000 2.498 22 A HA 0.528 4.848 4.320 -0.000 0.000 0.298 22 A C -1.729 175.852 177.584 -0.005 0.000 1.075 22 A CA -0.731 51.303 52.037 -0.005 0.000 0.714 22 A CB 1.276 20.273 19.000 -0.004 0.000 1.299 22 A HN 0.527 nan 8.150 nan 0.000 0.407 23 L N 1.833 123.051 121.223 -0.009 0.000 2.276 23 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 23 L C -0.638 176.224 176.870 -0.013 0.000 1.061 23 L CA -0.246 54.588 54.840 -0.011 0.000 0.807 23 L CB 0.694 42.744 42.059 -0.014 0.000 1.177 23 L HN 0.603 nan 8.230 nan 0.000 0.429 24 L N 4.968 126.183 121.223 -0.013 0.000 2.385 24 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 24 L C -0.567 176.291 176.870 -0.021 0.000 1.106 24 L CA -0.031 54.800 54.840 -0.016 0.000 0.856 24 L CB 0.376 42.425 42.059 -0.018 0.000 1.186 24 L HN 0.614 nan 8.230 nan 0.000 0.453 25 D N 1.794 122.182 120.400 -0.020 0.000 2.440 25 D HA 0.108 4.748 4.640 -0.000 0.000 0.252 25 D C 1.141 177.429 176.300 -0.021 0.000 1.180 25 D CA -0.402 53.584 54.000 -0.023 0.000 0.894 25 D CB 1.494 42.280 40.800 -0.024 0.000 1.111 25 D HN 0.554 nan 8.370 nan 0.000 0.544 26 T N -0.139 114.402 114.554 -0.022 0.000 3.035 26 T HA 0.018 4.368 4.350 -0.000 0.000 0.268 26 T C 1.686 176.375 174.700 -0.018 0.000 1.109 26 T CA 0.701 62.790 62.100 -0.017 0.000 1.119 26 T CB -0.018 68.842 68.868 -0.014 0.000 0.900 26 T HN 0.306 nan 8.240 nan 0.000 0.503 27 G N 0.591 109.376 108.800 -0.025 0.000 3.124 27 G HA2 0.510 4.470 3.960 -0.000 0.000 0.212 27 G HA3 0.510 4.470 3.960 -0.000 0.000 0.212 27 G C 0.297 175.180 174.900 -0.029 0.000 1.181 27 G CA 0.011 45.094 45.100 -0.028 0.000 0.803 27 G HN 0.848 nan 8.290 nan 0.000 0.529 28 A N 0.059 122.865 122.820 -0.023 0.000 2.330 28 A HA 0.565 4.885 4.320 -0.000 0.000 0.313 28 A C 0.451 178.027 177.584 -0.012 0.000 1.124 28 A CA -0.535 51.488 52.037 -0.022 0.000 0.774 28 A CB 1.229 20.215 19.000 -0.023 0.000 1.198 28 A HN 0.010 nan 8.150 nan 0.000 0.465 29 D N 0.805 121.200 120.400 -0.009 0.000 2.144 29 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 29 D C -0.026 176.277 176.300 0.006 0.000 0.978 29 D CA 1.592 55.593 54.000 0.001 0.000 0.833 29 D CB 0.246 41.050 40.800 0.006 0.000 0.961 29 D HN 0.615 nan 8.370 nan 0.000 0.470 30 D N -0.588 119.815 120.400 0.005 0.000 2.340 30 D HA 0.279 4.919 4.640 -0.000 0.000 0.243 30 D C -0.303 176.002 176.300 0.009 0.000 0.988 30 D CA -0.304 53.704 54.000 0.013 0.000 0.959 30 D CB 1.454 42.267 40.800 0.021 0.000 1.226 30 D HN -0.265 nan 8.370 nan 0.000 0.509 31 T N 0.498 115.062 114.554 0.016 0.000 2.767 31 T HA 0.474 4.824 4.350 -0.000 0.000 0.288 31 T C -0.270 174.440 174.700 0.016 0.000 0.963 31 T CA -0.468 61.640 62.100 0.013 0.000 1.019 31 T CB 0.820 69.698 68.868 0.017 0.000 0.923 31 T HN 0.031 nan 8.240 nan 0.000 0.468 32 V N 5.555 125.473 119.914 0.006 0.000 2.525 32 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 32 V C -0.445 175.646 176.094 -0.005 0.000 1.034 32 V CA -0.867 61.435 62.300 0.004 0.000 0.863 32 V CB 1.434 33.255 31.823 -0.003 0.000 0.999 32 V HN 0.723 nan 8.190 nan 0.000 0.423 33 L N 2.753 123.972 121.223 -0.007 0.000 2.330 33 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 33 L C 0.479 177.335 176.870 -0.023 0.000 1.013 33 L CA -0.847 53.983 54.840 -0.017 0.000 0.816 33 L CB 1.761 43.805 42.059 -0.025 0.000 1.287 33 L HN 0.571 nan 8.230 nan 0.000 0.435 34 E N 0.511 120.695 120.200 -0.025 0.000 2.438 34 E HA -0.022 4.328 4.350 -0.000 0.000 0.261 34 E C -0.434 176.144 176.600 -0.037 0.000 1.103 34 E CA -0.331 56.052 56.400 -0.028 0.000 0.959 34 E CB 0.438 30.123 29.700 -0.025 0.000 0.958 34 E HN 0.343 nan 8.360 nan 0.000 0.447 35 E N 1.872 122.050 120.200 -0.038 0.000 2.708 35 E HA -0.061 4.289 4.350 -0.000 0.000 0.260 35 E C -0.534 176.036 176.600 -0.050 0.000 0.937 35 E CA 1.005 57.377 56.400 -0.046 0.000 0.953 35 E CB 0.039 29.715 29.700 -0.040 0.000 0.915 35 E HN 0.461 nan 8.360 nan 0.000 0.487 36 M N 0.320 119.881 119.600 -0.065 0.000 2.956 36 M HA 0.540 5.020 4.480 -0.000 0.000 0.272 36 M C -1.014 175.225 176.300 -0.102 0.000 1.132 36 M CA -0.620 54.635 55.300 -0.075 0.000 0.805 36 M CB 0.862 33.414 32.600 -0.081 0.000 1.639 36 M HN 0.293 nan 8.290 nan 0.000 0.520 37 S N 1.545 117.186 115.700 -0.098 0.000 2.525 37 S HA 0.857 5.327 4.470 -0.000 0.000 0.278 37 S C -0.732 173.750 174.600 -0.197 0.000 1.234 37 S CA -0.616 57.515 58.200 -0.115 0.000 1.058 37 S CB 0.499 63.665 63.200 -0.056 0.000 0.983 37 S HN 0.584 nan 8.310 nan 0.000 0.495 38 L N 3.107 124.137 121.223 -0.322 0.000 2.393 38 L HA 0.614 4.954 4.340 -0.000 0.000 0.260 38 L C -2.141 174.605 176.870 -0.208 0.000 1.002 38 L CA -1.891 52.708 54.840 -0.401 0.000 0.818 38 L CB 2.360 43.902 42.059 -0.862 0.000 1.369 38 L HN 0.514 nan 8.230 nan 0.000 0.412 39 P HA 0.487 nan 4.420 nan 0.000 0.276 39 P C -0.004 177.408 177.300 0.185 0.000 1.261 39 P CA 0.154 63.289 63.100 0.058 0.000 0.800 39 P CB 1.235 32.956 31.700 0.034 0.000 1.066 40 G N 0.582 109.492 108.800 0.184 0.000 2.681 40 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.220 40 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.220 40 G C -0.624 174.422 174.900 0.244 0.000 1.353 40 G CA -0.504 44.712 45.100 0.194 0.000 0.872 40 G HN 0.891 nan 8.290 nan 0.000 0.557 41 R N -0.370 120.216 120.500 0.143 0.000 2.607 41 R HA 0.747 5.087 4.340 -0.000 0.000 0.261 41 R C 0.121 176.407 176.300 -0.022 0.000 1.051 41 R CA -0.424 55.700 56.100 0.039 0.000 1.110 41 R CB 1.332 31.575 30.300 -0.094 0.000 1.158 41 R HN 1.019 nan 8.270 nan 0.000 0.543 42 W N -0.014 121.103 121.300 -0.305 0.000 2.864 42 W HA 0.584 5.244 4.660 -0.000 0.000 0.343 42 W C -1.295 175.068 176.519 -0.259 0.000 1.109 42 W CA -1.178 55.864 57.345 -0.506 0.000 1.192 42 W CB 0.798 29.667 29.460 -0.984 0.000 1.426 42 W HN 0.408 nan 8.180 nan 0.000 0.529 43 K N 1.902 122.332 120.400 0.049 0.000 2.238 43 K HA 0.543 4.863 4.320 -0.000 0.000 0.239 43 K C -2.390 174.368 176.600 0.263 0.000 0.987 43 K CA -1.643 54.651 56.287 0.012 0.000 0.857 43 K CB 1.928 34.428 32.500 -0.000 0.000 1.154 43 K HN 0.112 nan 8.250 nan 0.000 0.439 44 P HA 0.293 nan 4.420 nan 0.000 0.284 44 P C -1.556 175.828 177.300 0.139 0.000 1.258 44 P CA -0.539 62.712 63.100 0.253 0.000 0.824 44 P CB 1.266 33.075 31.700 0.182 0.000 1.038 45 K N 1.532 122.007 120.400 0.124 0.000 2.562 45 K HA 0.554 4.874 4.320 -0.000 0.000 0.267 45 K C -1.348 175.311 176.600 0.098 0.000 0.938 45 K CA -0.599 55.745 56.287 0.094 0.000 0.840 45 K CB 1.729 34.281 32.500 0.086 0.000 1.390 45 K HN 0.377 nan 8.250 nan 0.000 0.428 46 M N 5.328 124.998 119.600 0.117 0.000 2.311 46 M HA 0.478 4.958 4.480 -0.000 0.000 0.325 46 M C -0.560 175.913 176.300 0.289 0.000 1.061 46 M CA -1.003 54.410 55.300 0.188 0.000 0.957 46 M CB 1.502 34.192 32.600 0.151 0.000 1.646 46 M HN 0.569 nan 8.290 nan 0.000 0.434 47 I N -0.551 120.174 120.570 0.258 0.000 2.569 47 I HA 0.938 5.108 4.170 -0.000 0.000 0.296 47 I C -0.165 175.831 176.117 -0.201 0.000 1.028 47 I CA -0.807 60.557 61.300 0.106 0.000 1.082 47 I CB 2.059 40.071 38.000 0.021 0.000 1.264 47 I HN 0.667 nan 8.210 nan 0.000 0.429 48 G N 2.809 111.226 108.800 -0.639 0.000 2.379 48 G HA2 0.712 4.672 3.960 -0.000 0.000 0.327 48 G HA3 0.712 4.672 3.960 -0.000 0.000 0.327 48 G C -0.479 174.082 174.900 -0.565 0.000 1.145 48 G CA -0.596 43.733 45.100 -1.285 0.000 0.905 48 G HN 1.044 nan 8.290 nan 0.000 0.466 49 G N 0.308 108.849 108.800 -0.431 0.000 3.251 49 G HA2 0.427 4.387 3.960 -0.000 0.000 0.248 49 G HA3 0.427 4.387 3.960 -0.000 0.000 0.248 49 G C 0.682 175.477 174.900 -0.175 0.000 1.320 49 G CA -0.613 44.350 45.100 -0.229 0.000 0.982 49 G HN 0.479 nan 8.290 nan 0.000 0.575 50 I N 0.483 120.988 120.570 -0.107 0.000 2.315 50 I HA -0.011 4.159 4.170 -0.000 0.000 0.251 50 I C 2.332 178.416 176.117 -0.055 0.000 1.125 50 I CA 2.197 63.455 61.300 -0.071 0.000 1.392 50 I CB 0.043 38.013 38.000 -0.051 0.000 1.065 50 I HN 0.481 nan 8.210 nan 0.000 0.424 51 G N -1.283 107.483 108.800 -0.056 0.000 3.192 51 G HA2 0.559 4.519 3.960 -0.000 0.000 0.239 51 G HA3 0.559 4.519 3.960 -0.000 0.000 0.239 51 G C 0.520 175.415 174.900 -0.009 0.000 1.084 51 G CA 0.375 45.459 45.100 -0.026 0.000 0.784 51 G HN 0.741 nan 8.290 nan 0.000 0.540 52 G N -0.780 107.998 108.800 -0.036 0.000 2.325 52 G HA2 0.234 4.194 3.960 -0.000 0.000 0.285 52 G HA3 0.234 4.194 3.960 -0.000 0.000 0.285 52 G C -1.373 173.498 174.900 -0.050 0.000 1.303 52 G CA -1.133 43.992 45.100 0.042 0.000 0.970 52 G HN 0.124 nan 8.290 nan 0.000 0.490 53 F N 0.429 120.379 119.950 0.000 0.000 2.483 53 F HA 0.826 5.353 4.527 -0.001 0.000 0.329 53 F C 1.069 176.869 175.800 0.000 0.000 1.064 53 F CA -0.423 57.577 58.000 0.001 0.000 0.986 53 F CB 1.791 40.793 39.000 0.004 0.000 1.218 53 F HN 0.617 nan 8.300 nan 0.000 0.484 54 I N -1.295 119.381 120.570 0.177 0.000 2.892 54 I HA 0.570 4.740 4.170 -0.000 0.000 0.306 54 I C -1.299 174.882 176.117 0.108 0.000 1.078 54 I CA -1.191 60.171 61.300 0.103 0.000 1.032 54 I CB 2.234 40.258 38.000 0.040 0.000 1.229 54 I HN 0.343 nan 8.210 nan 0.000 0.435 55 K N 3.374 123.812 120.400 0.065 0.000 2.227 55 K HA 0.596 4.916 4.320 -0.000 0.000 0.280 55 K C -0.655 175.950 176.600 0.008 0.000 1.041 55 K CA -0.621 55.695 56.287 0.048 0.000 0.905 55 K CB 2.017 34.540 32.500 0.038 0.000 1.068 55 K HN 0.607 nan 8.250 nan 0.000 0.470 56 V N 0.158 120.077 119.914 0.008 0.000 3.074 56 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 56 V C -0.682 175.363 176.094 -0.082 0.000 1.117 56 V CA -1.346 60.931 62.300 -0.038 0.000 1.014 56 V CB 1.918 33.742 31.823 0.001 0.000 1.057 56 V HN 0.679 nan 8.190 nan 0.000 0.438 57 R N 1.686 122.070 120.500 -0.193 0.000 2.346 57 R HA 0.500 4.840 4.340 -0.000 0.000 0.311 57 R C -0.680 175.575 176.300 -0.076 0.000 0.983 57 R CA -0.461 55.449 56.100 -0.316 0.000 0.880 57 R CB 1.742 31.452 30.300 -0.983 0.000 1.100 57 R HN 0.883 nan 8.270 nan 0.000 0.453 58 Q N 3.432 123.240 119.800 0.012 0.000 2.340 58 Q HA 0.218 4.558 4.340 -0.000 0.000 0.259 58 Q C -1.412 174.568 176.000 -0.033 0.000 0.964 58 Q CA -0.498 55.336 55.803 0.051 0.000 0.900 58 Q CB 0.706 29.491 28.738 0.079 0.000 1.228 58 Q HN 0.491 nan 8.270 nan 0.000 0.449 59 Y N 1.673 122.044 120.300 0.117 0.000 2.387 59 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 59 Y C 0.059 176.004 175.900 0.074 0.000 1.133 59 Y CA -0.721 57.447 58.100 0.113 0.000 1.152 59 Y CB 1.368 39.882 38.460 0.089 0.000 1.215 59 Y HN 0.541 nan 8.280 nan 0.000 0.466 60 D N 0.896 121.418 120.400 0.202 0.000 2.299 60 D HA 0.191 4.831 4.640 -0.000 0.000 0.243 60 D C -0.500 175.866 176.300 0.110 0.000 0.982 60 D CA -0.494 53.581 54.000 0.125 0.000 0.924 60 D CB 1.551 42.400 40.800 0.082 0.000 1.238 60 D HN 0.579 nan 8.370 nan 0.000 0.484 61 Q N 0.141 119.987 119.800 0.077 0.000 2.435 61 Q HA -0.175 4.165 4.340 -0.000 0.000 0.312 61 Q C -0.469 175.565 176.000 0.057 0.000 1.333 61 Q CA 0.356 56.194 55.803 0.059 0.000 0.883 61 Q CB -0.664 28.105 28.738 0.050 0.000 1.170 61 Q HN 0.350 nan 8.270 nan 0.000 0.443 62 I N 1.412 122.017 120.570 0.059 0.000 2.371 62 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 62 I C 0.537 176.667 176.117 0.023 0.000 1.028 62 I CA -0.574 60.748 61.300 0.038 0.000 1.345 62 I CB 0.543 38.561 38.000 0.030 0.000 1.407 62 I HN 0.203 nan 8.210 nan 0.000 0.501 63 L N 8.844 130.075 121.223 0.014 0.000 2.410 63 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 63 L C -0.435 176.438 176.870 0.005 0.000 1.152 63 L CA 0.569 55.415 54.840 0.011 0.000 0.855 63 L CB 0.309 42.373 42.059 0.008 0.000 1.129 63 L HN 0.561 nan 8.230 nan 0.000 0.463 64 I N 4.188 124.764 120.570 0.010 0.000 2.680 64 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 64 I C -1.264 174.864 176.117 0.018 0.000 1.244 64 I CA -0.465 60.840 61.300 0.009 0.000 1.042 64 I CB 1.635 39.640 38.000 0.008 0.000 1.277 64 I HN 0.732 nan 8.210 nan 0.000 0.423 65 E N 7.714 127.924 120.200 0.017 0.000 2.156 65 E HA 0.486 4.836 4.350 -0.000 0.000 0.279 65 E C -1.363 175.259 176.600 0.036 0.000 0.965 65 E CA -0.699 55.718 56.400 0.028 0.000 0.789 65 E CB 1.404 31.114 29.700 0.016 0.000 1.098 65 E HN 0.535 nan 8.360 nan 0.000 0.397 66 I N 4.527 125.133 120.570 0.061 0.000 2.359 66 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 66 I C -0.042 176.134 176.117 0.097 0.000 1.018 66 I CA -0.578 60.758 61.300 0.059 0.000 1.173 66 I CB 1.294 39.320 38.000 0.043 0.000 1.326 66 I HN 0.717 nan 8.210 nan 0.000 0.462 67 C N 5.969 125.314 119.300 0.075 0.000 3.899 67 C HA -0.178 4.282 4.460 -0.000 0.000 0.297 67 C C 1.628 176.717 174.990 0.165 0.000 1.371 67 C CA 0.676 59.749 59.018 0.093 0.000 2.088 67 C CB -2.231 25.554 27.740 0.074 0.000 1.346 67 C HN 1.347 nan 8.230 nan 0.000 0.658 68 G N 0.449 109.306 108.800 0.094 0.000 2.253 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 68 G C -0.268 174.579 174.900 -0.089 0.000 0.998 68 G CA 0.758 45.864 45.100 0.011 0.000 0.621 68 G HN 1.164 nan 8.290 nan 0.000 0.524 69 H N 1.070 120.142 119.070 0.003 0.000 2.476 69 H HA 0.597 5.153 4.556 0.000 0.000 0.328 69 H C 0.360 175.690 175.328 0.003 0.000 1.073 69 H CA -0.433 55.618 56.048 0.004 0.000 1.229 69 H CB 1.094 30.859 29.762 0.005 0.000 1.432 69 H HN 0.199 nan 8.280 nan 0.000 0.477 70 K N 1.881 122.325 120.400 0.074 0.000 2.270 70 K HA 0.627 4.947 4.320 -0.000 0.000 0.276 70 K C -0.515 176.121 176.600 0.059 0.000 1.023 70 K CA -0.391 55.924 56.287 0.048 0.000 0.955 70 K CB 0.945 33.457 32.500 0.020 0.000 0.975 70 K HN 0.668 nan 8.250 nan 0.000 0.471 71 A N 3.341 126.187 122.820 0.043 0.000 2.486 71 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 71 A C -1.089 176.513 177.584 0.029 0.000 1.048 71 A CA -0.802 51.257 52.037 0.037 0.000 0.696 71 A CB 0.908 19.930 19.000 0.036 0.000 1.278 71 A HN 0.666 nan 8.150 nan 0.000 0.405 72 I N 1.711 122.298 120.570 0.028 0.000 2.468 72 I HA 0.692 4.862 4.170 -0.000 0.000 0.285 72 I C 0.504 176.640 176.117 0.032 0.000 1.039 72 I CA -0.090 61.227 61.300 0.028 0.000 1.074 72 I CB 2.057 40.072 38.000 0.026 0.000 1.228 72 I HN 1.035 nan 8.210 nan 0.000 0.436 73 G N 3.299 112.121 108.800 0.037 0.000 2.364 73 G HA2 0.257 4.217 3.960 -0.000 0.000 0.286 73 G HA3 0.257 4.217 3.960 -0.000 0.000 0.286 73 G C -1.268 173.665 174.900 0.055 0.000 1.241 73 G CA -0.516 44.609 45.100 0.042 0.000 0.887 73 G HN 0.291 nan 8.290 nan 0.000 0.484 74 T N 0.598 115.185 114.554 0.056 0.000 2.794 74 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 74 T C -0.278 174.467 174.700 0.076 0.000 0.949 74 T CA 0.019 62.164 62.100 0.074 0.000 1.101 74 T CB 1.218 70.126 68.868 0.065 0.000 0.905 74 T HN 0.609 nan 8.240 nan 0.000 0.516 75 V N 5.462 125.441 119.914 0.109 0.000 2.531 75 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 75 V C -0.227 175.959 176.094 0.154 0.000 1.034 75 V CA -0.916 61.443 62.300 0.098 0.000 0.865 75 V CB 1.595 33.455 31.823 0.061 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 4.920 126.205 121.223 0.103 0.000 2.322 76 L HA 0.757 5.097 4.340 -0.000 0.000 0.279 76 L C -0.664 176.251 176.870 0.074 0.000 1.036 76 L CA -0.845 54.057 54.840 0.103 0.000 0.807 76 L CB 1.834 43.929 42.059 0.060 0.000 1.226 76 L HN 0.328 nan 8.230 nan 0.000 0.433 77 V N 1.499 121.458 119.914 0.075 0.000 2.588 77 V HA 0.945 5.065 4.120 -0.000 0.000 0.304 77 V C 0.271 176.345 176.094 -0.033 0.000 1.042 77 V CA -0.233 62.079 62.300 0.020 0.000 0.877 77 V CB 1.461 33.305 31.823 0.035 0.000 0.996 77 V HN 1.025 nan 8.190 nan 0.000 0.425 78 G N 4.862 113.639 108.800 -0.037 0.000 2.341 78 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 78 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 78 G C -3.227 171.653 174.900 -0.033 0.000 1.274 78 G CA -0.546 44.526 45.100 -0.046 0.000 0.853 78 G HN 0.414 nan 8.290 nan 0.000 0.493 79 P HA 0.246 nan 4.420 nan 0.000 0.225 79 P C -0.086 177.204 177.300 -0.017 0.000 1.813 79 P CA 0.193 63.282 63.100 -0.020 0.000 1.013 79 P CB 0.269 31.960 31.700 -0.015 0.000 1.961 80 T N 1.772 116.315 114.554 -0.019 0.000 2.875 80 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 80 T C -1.494 173.195 174.700 -0.019 0.000 0.995 80 T CA -2.150 59.938 62.100 -0.020 0.000 1.060 80 T CB 0.849 69.704 68.868 -0.020 0.000 0.967 80 T HN -0.045 nan 8.240 nan 0.000 0.476 81 P HA 0.074 nan 4.420 nan 0.000 0.221 81 P C -0.017 177.274 177.300 -0.016 0.000 1.150 81 P CA 0.545 63.635 63.100 -0.016 0.000 0.800 81 P CB -0.052 31.638 31.700 -0.016 0.000 0.787 82 V N -4.464 115.440 119.914 -0.017 0.000 3.007 82 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 82 V C -0.704 175.380 176.094 -0.016 0.000 1.120 82 V CA -1.433 60.857 62.300 -0.016 0.000 0.980 82 V CB 1.900 33.714 31.823 -0.016 0.000 1.033 82 V HN -0.260 nan 8.190 nan 0.000 0.429 83 N N 2.345 121.036 118.700 -0.015 0.000 2.497 83 N HA 0.548 5.288 4.740 -0.000 0.000 0.268 83 N C -0.807 174.695 175.510 -0.013 0.000 1.171 83 N CA 0.214 53.256 53.050 -0.014 0.000 0.948 83 N CB 1.117 39.596 38.487 -0.013 0.000 1.069 83 N HN 0.749 nan 8.380 nan 0.000 0.460 84 I N 3.209 123.771 120.570 -0.012 0.000 2.447 84 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 84 I C -0.464 175.648 176.117 -0.008 0.000 1.023 84 I CA -0.685 60.608 61.300 -0.012 0.000 1.083 84 I CB 1.678 39.668 38.000 -0.016 0.000 1.245 84 I HN 0.168 nan 8.210 nan 0.000 0.434 85 I N 5.694 126.259 120.570 -0.008 0.000 2.297 85 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 85 I C 0.854 176.967 176.117 -0.007 0.000 1.033 85 I CA -0.024 61.273 61.300 -0.005 0.000 1.253 85 I CB 0.470 38.467 38.000 -0.004 0.000 1.396 85 I HN 0.599 nan 8.210 nan 0.000 0.476 86 G N 5.695 114.493 108.800 -0.004 0.000 2.557 86 G HA2 0.404 4.364 3.960 -0.000 0.000 0.302 86 G HA3 0.404 4.364 3.960 -0.000 0.000 0.302 86 G C 0.855 175.753 174.900 -0.002 0.000 1.311 86 G CA -0.535 44.562 45.100 -0.005 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N 0.113 120.612 120.500 -0.002 0.000 2.120 87 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 87 R C 2.460 178.762 176.300 0.004 0.000 1.123 87 R CA 1.424 57.523 56.100 -0.001 0.000 0.975 87 R CB -0.193 30.107 30.300 -0.000 0.000 0.866 87 R HN 0.700 nan 8.270 nan 0.000 0.446 88 N N 1.429 120.134 118.700 0.008 0.000 2.094 88 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 88 N C 1.572 177.090 175.510 0.013 0.000 1.023 88 N CA 1.619 54.677 53.050 0.013 0.000 0.857 88 N CB -0.390 38.109 38.487 0.020 0.000 1.013 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.192 121.038 121.223 0.011 0.000 2.354 89 L HA 0.203 4.543 4.340 -0.000 0.000 0.212 89 L C 2.458 179.330 176.870 0.003 0.000 1.091 89 L CA 0.021 54.868 54.840 0.012 0.000 0.828 89 L CB -0.153 41.915 42.059 0.014 0.000 0.973 89 L HN 0.021 nan 8.230 nan 0.000 0.461 90 L N 0.065 121.286 121.223 -0.004 0.000 2.131 90 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 90 L C 2.853 179.713 176.870 -0.016 0.000 1.092 90 L CA 1.845 56.676 54.840 -0.016 0.000 0.759 90 L CB -0.942 41.107 42.059 -0.017 0.000 0.903 90 L HN 0.449 nan 8.230 nan 0.000 0.435 91 T N -3.296 111.254 114.554 -0.006 0.000 2.821 91 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 91 T C 1.779 176.479 174.700 0.000 0.000 1.046 91 T CA 0.988 63.086 62.100 -0.004 0.000 1.139 91 T CB -0.295 68.574 68.868 0.002 0.000 0.871 91 T HN 0.356 nan 8.240 nan 0.000 0.454 92 Q N 1.060 120.864 119.800 0.007 0.000 2.124 92 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 92 Q C 2.360 178.374 176.000 0.023 0.000 0.977 92 Q CA 1.625 57.438 55.803 0.017 0.000 0.850 92 Q CB -0.497 28.256 28.738 0.024 0.000 0.901 92 Q HN 0.866 nan 8.270 nan 0.000 0.429 93 I N -3.719 116.854 120.570 0.006 0.000 3.810 93 I HA 0.333 4.503 4.170 -0.000 0.000 0.322 93 I C 0.813 176.890 176.117 -0.068 0.000 1.288 93 I CA 0.508 61.800 61.300 -0.013 0.000 1.143 93 I CB -0.192 37.776 38.000 -0.054 0.000 1.012 93 I HN 0.159 nan 8.210 nan 0.000 0.423 94 G N 1.298 110.078 108.800 -0.033 0.000 2.160 94 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 94 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 94 G C 0.282 175.151 174.900 -0.052 0.000 1.008 94 G CA 0.110 45.190 45.100 -0.033 0.000 0.724 94 G HN 0.608 nan 8.290 nan 0.000 0.514 95 C N 1.937 121.201 119.300 -0.059 0.000 2.632 95 C HA 0.759 5.219 4.460 -0.000 0.000 0.415 95 C C 1.200 176.171 174.990 -0.030 0.000 1.332 95 C CA 0.866 59.850 59.018 -0.056 0.000 1.874 95 C CB -0.414 27.292 27.740 -0.057 0.000 2.596 95 C HN 1.137 nan 8.230 nan 0.000 0.590 96 T N 4.636 119.176 114.554 -0.024 0.000 2.896 96 T HA 0.585 4.935 4.350 -0.000 0.000 0.297 96 T C -0.924 173.779 174.700 0.004 0.000 1.108 96 T CA -0.818 61.276 62.100 -0.010 0.000 1.004 96 T CB 0.959 69.818 68.868 -0.014 0.000 1.159 96 T HN 0.601 nan 8.240 nan 0.000 0.499 97 L N 2.324 123.561 121.223 0.023 0.000 2.289 97 L HA 0.549 4.889 4.340 -0.000 0.000 0.285 97 L C 0.110 177.024 176.870 0.074 0.000 1.049 97 L CA -0.818 54.062 54.840 0.066 0.000 0.804 97 L CB 0.967 43.087 42.059 0.101 0.000 1.195 97 L HN 0.691 nan 8.230 nan 0.000 0.428 98 N N 3.952 122.721 118.700 0.115 0.000 2.229 98 N HA 0.746 5.486 4.740 -0.000 0.000 0.298 98 N C -1.120 174.535 175.510 0.242 0.000 1.114 98 N CA -0.330 52.759 53.050 0.065 0.000 0.776 98 N CB 3.038 41.539 38.487 0.022 0.000 1.501 98 N HN 0.452 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574