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 2r3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.760 121.574 119.800 0.023 0.000 2.340 2 Q HA 0.589 4.933 4.340 0.007 0.000 0.259 2 Q C -1.120 174.894 176.000 0.023 0.000 0.964 2 Q CA -0.612 55.203 55.803 0.020 0.000 0.900 2 Q CB 0.822 29.575 28.738 0.024 0.000 1.228 2 Q HN 0.420 nan 8.270 nan 0.000 0.449 3 I N 3.093 123.672 120.570 0.014 0.000 2.354 3 I HA 0.195 4.369 4.170 0.007 0.000 0.292 3 I C 0.529 176.653 176.117 0.012 0.000 0.989 3 I CA -0.465 60.846 61.300 0.018 0.000 1.188 3 I CB 1.963 39.969 38.000 0.009 0.000 1.342 3 I HN 0.563 nan 8.210 nan 0.000 0.457 4 T N 5.821 120.396 114.554 0.034 0.000 2.856 4 T HA 0.316 4.670 4.350 0.007 0.000 0.306 4 T C 0.701 175.395 174.700 -0.010 0.000 1.062 4 T CA 0.127 62.241 62.100 0.023 0.000 1.083 4 T CB 0.419 69.380 68.868 0.155 0.000 0.984 4 T HN 0.487 nan 8.240 nan 0.000 0.542 5 L N 2.922 124.077 121.223 -0.113 0.000 2.857 5 L HA 0.277 4.622 4.340 0.007 0.000 0.249 5 L C 1.306 178.132 176.870 -0.074 0.000 1.172 5 L CA -0.389 54.390 54.840 -0.101 0.000 0.980 5 L CB 0.011 41.979 42.059 -0.152 0.000 1.299 5 L HN 0.788 nan 8.230 nan 0.000 0.535 6 W N 1.016 122.309 121.300 -0.011 0.000 2.331 6 W HA -0.168 4.497 4.660 0.007 0.000 0.291 6 W C 1.044 177.556 176.519 -0.012 0.000 1.214 6 W CA 0.418 57.756 57.345 -0.011 0.000 1.228 6 W CB 0.083 29.539 29.460 -0.007 0.000 1.135 6 W HN 0.212 nan 8.180 nan 0.000 0.537 7 Q N -1.258 118.669 119.800 0.212 0.000 2.496 7 Q HA 0.347 4.692 4.340 0.007 0.000 0.286 7 Q C -0.310 175.727 176.000 0.062 0.000 1.103 7 Q CA -0.952 54.921 55.803 0.117 0.000 0.813 7 Q CB 0.942 29.739 28.738 0.099 0.000 1.444 7 Q HN -0.121 nan 8.270 nan 0.000 0.443 8 R N 1.984 122.507 120.500 0.039 0.000 2.538 8 R HA 0.091 4.436 4.340 0.007 0.000 0.282 8 R C -1.951 174.360 176.300 0.018 0.000 1.009 8 R CA -0.881 55.229 56.100 0.018 0.000 1.063 8 R CB -0.269 30.037 30.300 0.010 0.000 0.945 8 R HN 0.372 nan 8.270 nan 0.000 0.414 9 P HA 0.115 nan 4.420 nan 0.000 0.256 9 P C -0.642 176.659 177.300 0.003 0.000 1.689 9 P CA 0.103 63.207 63.100 0.007 0.000 1.124 9 P CB 0.269 31.967 31.700 -0.004 0.000 1.766 10 L N 3.852 125.080 121.223 0.007 0.000 2.312 10 L HA 0.537 4.882 4.340 0.007 0.000 0.281 10 L C 0.848 177.721 176.870 0.005 0.000 1.070 10 L CA -0.851 53.991 54.840 0.004 0.000 0.805 10 L CB 1.643 43.706 42.059 0.006 0.000 1.174 10 L HN 0.158 nan 8.230 nan 0.000 0.434 11 V N -0.561 119.355 119.914 0.002 0.000 3.130 11 V HA 0.611 4.735 4.120 0.007 0.000 0.310 11 V C -0.221 175.875 176.094 0.004 0.000 1.158 11 V CA -0.590 61.712 62.300 0.004 0.000 1.029 11 V CB 1.968 33.793 31.823 0.003 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 3.784 118.342 114.554 0.007 0.000 2.875 12 T HA 0.755 5.109 4.350 0.007 0.000 0.284 12 T C -0.144 174.560 174.700 0.007 0.000 0.995 12 T CA -0.009 62.094 62.100 0.005 0.000 1.060 12 T CB 0.765 69.637 68.868 0.006 0.000 0.967 12 T HN 0.976 nan 8.240 nan 0.000 0.476 13 I N -1.613 118.958 120.570 0.002 0.000 3.002 13 I HA 0.954 5.129 4.170 0.007 0.000 0.310 13 I C -0.555 175.562 176.117 -0.001 0.000 1.087 13 I CA -1.437 59.865 61.300 0.004 0.000 1.017 13 I CB 1.838 39.838 38.000 -0.000 0.000 1.226 13 I HN 0.541 nan 8.210 nan 0.000 0.443 14 K N 4.420 124.821 120.400 0.001 0.000 2.376 14 K HA 0.865 5.190 4.320 0.007 0.000 0.257 14 K C -1.399 175.196 176.600 -0.009 0.000 0.939 14 K CA -0.558 55.727 56.287 -0.004 0.000 0.809 14 K CB 1.750 34.249 32.500 -0.001 0.000 1.121 14 K HN 0.863 nan 8.250 nan 0.000 0.425 15 I N 0.581 121.140 120.570 -0.019 0.000 2.685 15 I HA 0.526 4.700 4.170 0.007 0.000 0.289 15 I C 0.718 176.811 176.117 -0.041 0.000 1.292 15 I CA 0.151 61.434 61.300 -0.029 0.000 1.050 15 I CB 1.883 39.861 38.000 -0.036 0.000 1.301 15 I HN 1.165 nan 8.210 nan 0.000 0.425 16 G N 4.808 113.581 108.800 -0.045 0.000 2.305 16 G HA2 -0.110 3.854 3.960 0.007 0.000 0.287 16 G HA3 -0.110 3.854 3.960 0.007 0.000 0.287 16 G C 1.051 175.929 174.900 -0.037 0.000 1.036 16 G CA 0.598 45.667 45.100 -0.052 0.000 0.887 16 G HN 2.150 nan 8.290 nan 0.000 0.505 17 G N -1.975 106.809 108.800 -0.026 0.000 2.189 17 G HA2 -0.294 3.671 3.960 0.007 0.000 0.267 17 G HA3 -0.294 3.671 3.960 0.007 0.000 0.267 17 G C 0.305 175.193 174.900 -0.019 0.000 0.975 17 G CA 1.288 46.377 45.100 -0.019 0.000 0.644 17 G HN 1.134 nan 8.290 nan 0.000 0.537 18 Q N -0.688 119.098 119.800 -0.024 0.000 2.274 18 Q HA 0.684 5.028 4.340 0.007 0.000 0.260 18 Q C 0.108 176.097 176.000 -0.018 0.000 0.974 18 Q CA -0.753 55.037 55.803 -0.023 0.000 0.876 18 Q CB 1.733 30.453 28.738 -0.031 0.000 1.297 18 Q HN 0.309 nan 8.270 nan 0.000 0.446 19 L N 2.725 123.939 121.223 -0.014 0.000 2.276 19 L HA 0.447 4.791 4.340 0.007 0.000 0.286 19 L C -0.133 176.730 176.870 -0.012 0.000 1.061 19 L CA -0.082 54.751 54.840 -0.011 0.000 0.807 19 L CB 0.599 42.654 42.059 -0.007 0.000 1.177 19 L HN 0.413 nan 8.230 nan 0.000 0.429 20 K N 2.605 122.998 120.400 -0.012 0.000 2.443 20 K HA 0.382 4.706 4.320 0.007 0.000 0.251 20 K C -1.058 175.536 176.600 -0.009 0.000 0.972 20 K CA -0.845 55.435 56.287 -0.013 0.000 0.833 20 K CB 3.020 35.509 32.500 -0.018 0.000 1.317 20 K HN 0.492 nan 8.250 nan 0.000 0.441 21 E N 1.099 121.294 120.200 -0.008 0.000 2.231 21 E HA 0.592 4.947 4.350 0.007 0.000 0.277 21 E C -1.570 175.026 176.600 -0.008 0.000 0.999 21 E CA -0.600 55.797 56.400 -0.006 0.000 0.827 21 E CB 1.438 31.136 29.700 -0.004 0.000 1.101 21 E HN 0.632 nan 8.360 nan 0.000 0.393 22 A N 3.586 126.403 122.820 -0.006 0.000 2.606 22 A HA 0.475 4.799 4.320 0.007 0.000 0.293 22 A C -1.876 175.703 177.584 -0.008 0.000 1.082 22 A CA -0.815 51.217 52.037 -0.008 0.000 0.685 22 A CB 1.401 20.396 19.000 -0.009 0.000 1.284 22 A HN 0.549 nan 8.150 nan 0.000 0.408 23 L N 1.585 122.803 121.223 -0.010 0.000 2.275 23 L HA 0.598 4.942 4.340 0.007 0.000 0.288 23 L C -0.730 176.132 176.870 -0.013 0.000 1.046 23 L CA -0.357 54.477 54.840 -0.010 0.000 0.805 23 L CB 0.534 42.585 42.059 -0.012 0.000 1.193 23 L HN 0.556 nan 8.230 nan 0.000 0.426 24 L N 5.226 126.440 121.223 -0.014 0.000 2.385 24 L HA 0.286 4.630 4.340 0.007 0.000 0.281 24 L C -0.255 176.603 176.870 -0.020 0.000 1.106 24 L CA 0.052 54.881 54.840 -0.018 0.000 0.856 24 L CB 0.191 42.237 42.059 -0.021 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 2.211 122.599 120.400 -0.020 0.000 2.446 25 D HA 0.101 4.745 4.640 0.007 0.000 0.251 25 D C 1.190 177.478 176.300 -0.021 0.000 1.137 25 D CA -0.334 53.653 54.000 -0.022 0.000 0.890 25 D CB 1.527 42.314 40.800 -0.021 0.000 1.071 25 D HN 0.595 nan 8.370 nan 0.000 0.528 26 T N -0.240 114.301 114.554 -0.022 0.000 3.007 26 T HA -0.003 4.351 4.350 0.007 0.000 0.270 26 T C 1.710 176.399 174.700 -0.018 0.000 1.107 26 T CA 0.783 62.872 62.100 -0.018 0.000 1.118 26 T CB 0.111 68.969 68.868 -0.017 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.882 109.668 108.800 -0.023 0.000 2.683 27 G HA2 0.445 4.410 3.960 0.007 0.000 0.213 27 G HA3 0.445 4.410 3.960 0.007 0.000 0.213 27 G C 0.607 175.493 174.900 -0.023 0.000 1.142 27 G CA 0.040 45.126 45.100 -0.024 0.000 0.793 27 G HN 0.804 nan 8.290 nan 0.000 0.534 28 A N 0.889 123.696 122.820 -0.022 0.000 2.302 28 A HA 0.448 4.773 4.320 0.007 0.000 0.295 28 A C 0.854 178.432 177.584 -0.011 0.000 1.235 28 A CA -0.349 51.676 52.037 -0.020 0.000 0.876 28 A CB 0.463 19.452 19.000 -0.019 0.000 1.133 28 A HN 0.116 nan 8.150 nan 0.000 0.533 29 D N 1.157 121.553 120.400 -0.007 0.000 2.178 29 D HA -0.048 4.596 4.640 0.007 0.000 0.202 29 D C -0.063 176.241 176.300 0.006 0.000 0.974 29 D CA 1.412 55.413 54.000 0.002 0.000 0.841 29 D CB 0.242 41.046 40.800 0.008 0.000 0.953 29 D HN 0.636 nan 8.370 nan 0.000 0.478 30 D N -0.175 120.229 120.400 0.006 0.000 2.433 30 D HA 0.199 4.844 4.640 0.007 0.000 0.236 30 D C -0.287 176.018 176.300 0.009 0.000 1.026 30 D CA -0.360 53.649 54.000 0.014 0.000 0.884 30 D CB 1.716 42.530 40.800 0.022 0.000 1.384 30 D HN -0.271 nan 8.370 nan 0.000 0.477 31 T N 0.721 115.284 114.554 0.014 0.000 2.851 31 T HA 0.371 4.725 4.350 0.007 0.000 0.298 31 T C 0.059 174.767 174.700 0.014 0.000 0.977 31 T CA -0.302 61.804 62.100 0.010 0.000 1.126 31 T CB 0.613 69.489 68.868 0.013 0.000 0.916 31 T HN 0.082 nan 8.240 nan 0.000 0.529 32 V N 5.362 125.279 119.914 0.004 0.000 2.577 32 V HA 0.557 4.681 4.120 0.007 0.000 0.303 32 V C -0.411 175.680 176.094 -0.005 0.000 1.042 32 V CA -0.898 61.404 62.300 0.003 0.000 0.872 32 V CB 1.506 33.327 31.823 -0.003 0.000 0.998 32 V HN 0.713 nan 8.190 nan 0.000 0.423 33 L N 3.144 124.363 121.223 -0.007 0.000 2.354 33 L HA 0.614 4.958 4.340 0.007 0.000 0.264 33 L C 0.514 177.370 176.870 -0.022 0.000 1.008 33 L CA -0.824 54.006 54.840 -0.018 0.000 0.819 33 L CB 2.228 44.271 42.059 -0.026 0.000 1.339 33 L HN 0.854 nan 8.230 nan 0.000 0.420 34 E N 0.784 120.969 120.200 -0.025 0.000 2.447 34 E HA 0.033 4.388 4.350 0.007 0.000 0.259 34 E C -0.702 175.876 176.600 -0.037 0.000 1.196 34 E CA -0.701 55.683 56.400 -0.027 0.000 0.995 34 E CB 0.518 30.203 29.700 -0.024 0.000 0.974 34 E HN 0.324 nan 8.360 nan 0.000 0.465 35 E N 1.154 121.331 120.200 -0.038 0.000 2.529 35 E HA -0.001 4.354 4.350 0.007 0.000 0.259 35 E C 0.091 176.657 176.600 -0.057 0.000 0.966 35 E CA 0.790 57.160 56.400 -0.050 0.000 0.937 35 E CB 0.243 29.917 29.700 -0.044 0.000 0.923 35 E HN 0.528 nan 8.360 nan 0.000 0.468 36 M N -0.515 119.038 119.600 -0.078 0.000 2.732 36 M HA 0.329 4.814 4.480 0.007 0.000 0.272 36 M C -0.740 175.482 176.300 -0.130 0.000 1.203 36 M CA -0.940 54.304 55.300 -0.092 0.000 0.841 36 M CB 1.910 34.453 32.600 -0.096 0.000 1.685 36 M HN 0.183 nan 8.290 nan 0.000 0.492 37 S N 1.711 117.336 115.700 -0.124 0.000 2.537 37 S HA 0.803 5.277 4.470 0.007 0.000 0.275 37 S C -0.978 173.475 174.600 -0.245 0.000 1.272 37 S CA -0.517 57.597 58.200 -0.144 0.000 1.050 37 S CB 0.563 63.720 63.200 -0.072 0.000 0.961 37 S HN 0.682 nan 8.310 nan 0.000 0.496 38 L N 4.141 125.119 121.223 -0.408 0.000 2.393 38 L HA 0.619 4.964 4.340 0.007 0.000 0.260 38 L C -2.202 174.524 176.870 -0.239 0.000 1.002 38 L CA -2.258 52.280 54.840 -0.502 0.000 0.818 38 L CB 2.558 44.017 42.059 -0.999 0.000 1.369 38 L HN 0.588 nan 8.230 nan 0.000 0.412 39 P HA 0.494 nan 4.420 nan 0.000 0.281 39 P C -0.096 177.328 177.300 0.206 0.000 1.249 39 P CA 0.162 63.304 63.100 0.070 0.000 0.810 39 P CB 1.560 33.282 31.700 0.037 0.000 1.008 40 G N -1.031 107.909 108.800 0.233 0.000 2.549 40 G HA2 0.273 4.238 3.960 0.007 0.000 0.404 40 G HA3 0.273 4.238 3.960 0.007 0.000 0.404 40 G C -0.304 174.767 174.900 0.285 0.000 1.292 40 G CA -0.341 44.897 45.100 0.231 0.000 0.935 40 G HN 0.706 nan 8.290 nan 0.000 0.512 41 R N -0.529 120.065 120.500 0.156 0.000 2.577 41 R HA 0.757 5.102 4.340 0.007 0.000 0.269 41 R C 0.518 176.822 176.300 0.008 0.000 1.084 41 R CA 0.856 56.971 56.100 0.026 0.000 1.163 41 R CB 0.398 30.661 30.300 -0.061 0.000 1.100 41 R HN 2.042 nan 8.270 nan 0.000 0.547 42 W N -0.116 121.017 121.300 -0.279 0.000 3.075 42 W HA 0.611 5.278 4.660 0.012 0.000 0.334 42 W C -1.250 175.113 176.519 -0.260 0.000 1.243 42 W CA -1.064 55.995 57.345 -0.476 0.000 1.170 42 W CB 1.016 29.837 29.460 -1.064 0.000 1.452 42 W HN 0.869 nan 8.180 nan 0.000 0.572 43 K N 0.989 121.436 120.400 0.079 0.000 2.482 43 K HA 0.675 4.999 4.320 0.007 0.000 0.257 43 K C -2.951 173.826 176.600 0.294 0.000 0.969 43 K CA -1.893 54.404 56.287 0.016 0.000 0.842 43 K CB 2.581 35.050 32.500 -0.053 0.000 1.359 43 K HN -0.027 nan 8.250 nan 0.000 0.441 44 P HA 0.207 nan 4.420 nan 0.000 0.277 44 P C -1.363 176.015 177.300 0.129 0.000 1.240 44 P CA -0.356 62.892 63.100 0.247 0.000 0.798 44 P CB 1.054 32.883 31.700 0.216 0.000 0.979 45 K N 1.665 122.133 120.400 0.113 0.000 2.532 45 K HA 0.558 4.882 4.320 0.007 0.000 0.265 45 K C -1.249 175.411 176.600 0.100 0.000 0.948 45 K CA -0.752 55.590 56.287 0.091 0.000 0.842 45 K CB 1.575 34.126 32.500 0.086 0.000 1.392 45 K HN 0.322 nan 8.250 nan 0.000 0.436 46 M N 4.855 124.526 119.600 0.119 0.000 2.311 46 M HA 0.442 4.926 4.480 0.007 0.000 0.325 46 M C -0.414 176.053 176.300 0.279 0.000 1.061 46 M CA -0.762 54.652 55.300 0.190 0.000 0.957 46 M CB 1.091 33.791 32.600 0.165 0.000 1.646 46 M HN 0.594 nan 8.290 nan 0.000 0.434 47 I N -0.408 120.308 120.570 0.245 0.000 2.689 47 I HA 1.056 5.230 4.170 0.007 0.000 0.299 47 I C -0.201 175.774 176.117 -0.237 0.000 1.059 47 I CA -0.729 60.626 61.300 0.091 0.000 1.055 47 I CB 2.449 40.455 38.000 0.010 0.000 1.243 47 I HN 0.653 nan 8.210 nan 0.000 0.425 48 G N 1.819 110.168 108.800 -0.752 0.000 2.672 48 G HA2 0.849 4.814 3.960 0.007 0.000 0.292 48 G HA3 0.849 4.814 3.960 0.007 0.000 0.292 48 G C -0.972 173.501 174.900 -0.711 0.000 1.375 48 G CA -0.492 43.738 45.100 -1.450 0.000 0.890 48 G HN 1.145 nan 8.290 nan 0.000 0.476 49 G N -1.148 107.338 108.800 -0.523 0.000 2.510 49 G HA2 0.446 4.410 3.960 0.007 0.000 0.277 49 G HA3 0.446 4.410 3.960 0.007 0.000 0.277 49 G C -0.881 173.917 174.900 -0.169 0.000 1.223 49 G CA -0.907 44.038 45.100 -0.258 0.000 0.887 49 G HN 0.732 nan 8.290 nan 0.000 0.485 50 I N 1.764 122.274 120.570 -0.101 0.000 2.752 50 I HA 0.268 4.442 4.170 0.007 0.000 0.289 50 I C 1.636 177.721 176.117 -0.054 0.000 1.197 50 I CA 2.206 63.470 61.300 -0.059 0.000 1.432 50 I CB 0.698 38.672 38.000 -0.043 0.000 1.359 50 I HN 1.369 nan 8.210 nan 0.000 0.571 51 G N 3.615 112.399 108.800 -0.027 0.000 2.258 51 G HA2 -0.056 3.908 3.960 0.007 0.000 0.233 51 G HA3 -0.056 3.908 3.960 0.007 0.000 0.233 51 G C 0.513 175.417 174.900 0.006 0.000 1.006 51 G CA -0.173 44.920 45.100 -0.011 0.000 0.620 51 G HN 1.580 nan 8.290 nan 0.000 0.511 52 G N -1.321 107.469 108.800 -0.017 0.000 2.318 52 G HA2 0.404 4.368 3.960 0.007 0.000 0.367 52 G HA3 0.404 4.368 3.960 0.007 0.000 0.367 52 G C -0.638 174.212 174.900 -0.082 0.000 1.260 52 G CA -0.155 44.981 45.100 0.061 0.000 1.055 52 G HN 1.089 nan 8.290 nan 0.000 0.484 53 F N 0.739 120.691 119.950 0.003 0.000 2.470 53 F HA 0.803 5.333 4.527 0.005 0.000 0.329 53 F C 1.067 176.870 175.800 0.004 0.000 1.072 53 F CA -0.322 57.681 58.000 0.005 0.000 0.989 53 F CB 1.759 40.763 39.000 0.006 0.000 1.193 53 F HN 0.626 nan 8.300 nan 0.000 0.481 54 I N -0.615 120.041 120.570 0.145 0.000 2.785 54 I HA 0.580 4.754 4.170 0.007 0.000 0.302 54 I C -1.069 175.117 176.117 0.115 0.000 1.069 54 I CA -1.195 60.165 61.300 0.099 0.000 1.045 54 I CB 2.139 40.161 38.000 0.036 0.000 1.236 54 I HN 0.445 nan 8.210 nan 0.000 0.429 55 K N 3.902 124.351 120.400 0.082 0.000 2.234 55 K HA 0.658 4.982 4.320 0.007 0.000 0.282 55 K C -0.789 175.835 176.600 0.040 0.000 1.039 55 K CA -0.563 55.766 56.287 0.070 0.000 0.928 55 K CB 1.359 33.894 32.500 0.057 0.000 1.039 55 K HN 0.671 nan 8.250 nan 0.000 0.470 56 V N 0.645 120.585 119.914 0.044 0.000 3.102 56 V HA 0.615 4.740 4.120 0.007 0.000 0.312 56 V C -0.992 175.107 176.094 0.008 0.000 1.135 56 V CA -1.279 61.029 62.300 0.014 0.000 1.022 56 V CB 1.816 33.657 31.823 0.030 0.000 1.056 56 V HN 0.757 nan 8.190 nan 0.000 0.436 57 R N 1.617 122.080 120.500 -0.062 0.000 2.265 57 R HA 0.459 4.803 4.340 0.007 0.000 0.319 57 R C -0.616 175.692 176.300 0.015 0.000 1.006 57 R CA -0.418 55.610 56.100 -0.119 0.000 0.880 57 R CB 1.680 31.626 30.300 -0.590 0.000 1.077 57 R HN 0.882 nan 8.270 nan 0.000 0.454 58 Q N 3.554 123.394 119.800 0.066 0.000 2.331 58 Q HA 0.179 4.524 4.340 0.007 0.000 0.257 58 Q C -1.405 174.614 176.000 0.032 0.000 0.957 58 Q CA -0.384 55.470 55.803 0.086 0.000 0.923 58 Q CB 0.659 29.448 28.738 0.086 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.443 59 Y N 2.551 122.923 120.300 0.119 0.000 2.331 59 Y HA 0.301 4.850 4.550 -0.001 0.000 0.338 59 Y C -0.060 175.888 175.900 0.080 0.000 0.992 59 Y CA -0.626 57.546 58.100 0.121 0.000 1.121 59 Y CB 1.421 39.933 38.460 0.085 0.000 1.184 59 Y HN 0.585 nan 8.280 nan 0.000 0.469 60 D N 1.811 122.330 120.400 0.199 0.000 2.326 60 D HA 0.213 4.858 4.640 0.007 0.000 0.251 60 D C -0.498 175.872 176.300 0.117 0.000 1.023 60 D CA -0.528 53.549 54.000 0.128 0.000 0.966 60 D CB 1.301 42.151 40.800 0.082 0.000 1.156 60 D HN 0.545 nan 8.370 nan 0.000 0.494 61 Q N -0.210 119.638 119.800 0.082 0.000 2.439 61 Q HA -0.163 4.182 4.340 0.007 0.000 0.325 61 Q C -0.632 175.407 176.000 0.064 0.000 1.372 61 Q CA 0.402 56.243 55.803 0.063 0.000 0.909 61 Q CB -0.853 27.919 28.738 0.056 0.000 1.167 61 Q HN 0.312 nan 8.270 nan 0.000 0.418 62 I N 0.456 121.064 120.570 0.063 0.000 2.385 62 I HA 0.479 4.653 4.170 0.007 0.000 0.294 62 I C 0.935 177.068 176.117 0.027 0.000 0.988 62 I CA -0.236 61.089 61.300 0.042 0.000 1.265 62 I CB 0.754 38.774 38.000 0.033 0.000 1.388 62 I HN 0.260 nan 8.210 nan 0.000 0.480 63 L N 7.149 128.382 121.223 0.017 0.000 2.331 63 L HA 0.655 4.999 4.340 0.007 0.000 0.278 63 L C -0.215 176.660 176.870 0.009 0.000 1.106 63 L CA -0.179 54.670 54.840 0.015 0.000 0.824 63 L CB 0.607 42.674 42.059 0.013 0.000 1.142 63 L HN 0.502 nan 8.230 nan 0.000 0.443 64 I N 1.467 122.046 120.570 0.014 0.000 2.686 64 I HA 0.488 4.663 4.170 0.007 0.000 0.295 64 I C -0.629 175.501 176.117 0.023 0.000 1.114 64 I CA -0.621 60.686 61.300 0.012 0.000 1.038 64 I CB 2.326 40.332 38.000 0.011 0.000 1.238 64 I HN 0.857 nan 8.210 nan 0.000 0.420 65 E N 6.533 126.746 120.200 0.022 0.000 2.158 65 E HA 0.631 4.985 4.350 0.007 0.000 0.271 65 E C -1.076 175.546 176.600 0.037 0.000 0.911 65 E CA -0.609 55.812 56.400 0.035 0.000 0.767 65 E CB 2.538 32.254 29.700 0.027 0.000 1.120 65 E HN 0.393 nan 8.360 nan 0.000 0.405 66 I N 2.006 122.611 120.570 0.059 0.000 2.468 66 I HA 0.151 4.326 4.170 0.007 0.000 0.284 66 I C -0.375 175.798 176.117 0.092 0.000 1.038 66 I CA -1.047 60.282 61.300 0.048 0.000 1.083 66 I CB 1.527 39.538 38.000 0.018 0.000 1.223 66 I HN 0.743 nan 8.210 nan 0.000 0.443 67 C N 5.014 124.361 119.300 0.077 0.000 3.899 67 C HA -0.152 4.313 4.460 0.007 0.000 0.297 67 C C 1.679 176.773 174.990 0.173 0.000 1.371 67 C CA 0.754 59.838 59.018 0.110 0.000 2.088 67 C CB -2.523 25.279 27.740 0.103 0.000 1.346 67 C HN 1.327 nan 8.230 nan 0.000 0.658 68 G N -0.859 107.999 108.800 0.096 0.000 2.189 68 G HA2 -0.276 3.688 3.960 0.007 0.000 0.267 68 G HA3 -0.276 3.688 3.960 0.007 0.000 0.267 68 G C -0.268 174.630 174.900 -0.003 0.000 0.975 68 G CA 0.901 46.022 45.100 0.035 0.000 0.644 68 G HN 0.916 nan 8.290 nan 0.000 0.537 69 H N 0.745 119.816 119.070 0.003 0.000 2.488 69 H HA 0.534 5.094 4.556 0.006 0.000 0.322 69 H C 0.372 175.702 175.328 0.003 0.000 1.078 69 H CA -0.294 55.756 56.048 0.003 0.000 1.260 69 H CB 0.921 30.686 29.762 0.004 0.000 1.425 69 H HN 0.186 nan 8.280 nan 0.000 0.471 70 K N 2.578 123.025 120.400 0.080 0.000 2.276 70 K HA 0.659 4.984 4.320 0.007 0.000 0.285 70 K C -0.580 176.059 176.600 0.065 0.000 1.062 70 K CA -0.526 55.794 56.287 0.054 0.000 0.918 70 K CB 1.429 33.942 32.500 0.022 0.000 1.055 70 K HN 0.599 nan 8.250 nan 0.000 0.477 71 A N 1.944 124.796 122.820 0.054 0.000 2.527 71 A HA 0.856 5.180 4.320 0.007 0.000 0.293 71 A C -0.918 176.686 177.584 0.033 0.000 1.117 71 A CA -0.726 51.338 52.037 0.046 0.000 0.723 71 A CB 1.359 20.386 19.000 0.046 0.000 1.313 71 A HN 0.661 nan 8.150 nan 0.000 0.411 72 I N -0.233 120.356 120.570 0.031 0.000 2.433 72 I HA 0.939 5.114 4.170 0.007 0.000 0.292 72 I C 0.379 176.515 176.117 0.031 0.000 1.001 72 I CA 0.037 61.355 61.300 0.030 0.000 1.119 72 I CB 1.095 39.113 38.000 0.029 0.000 1.289 72 I HN 1.809 nan 8.210 nan 0.000 0.438 73 G N 2.013 110.834 108.800 0.036 0.000 2.488 73 G HA2 0.592 4.556 3.960 0.007 0.000 0.301 73 G HA3 0.592 4.556 3.960 0.007 0.000 0.301 73 G C -0.557 174.375 174.900 0.054 0.000 1.339 73 G CA 0.001 45.125 45.100 0.039 0.000 0.803 73 G HN 0.899 nan 8.290 nan 0.000 0.482 74 T N 0.309 114.897 114.554 0.057 0.000 2.832 74 T HA 0.522 4.877 4.350 0.007 0.000 0.296 74 T C -0.196 174.550 174.700 0.077 0.000 0.968 74 T CA 0.010 62.156 62.100 0.077 0.000 1.107 74 T CB 1.251 70.160 68.868 0.067 0.000 0.916 74 T HN 0.533 nan 8.240 nan 0.000 0.517 75 V N 5.129 125.109 119.914 0.110 0.000 2.531 75 V HA 0.429 4.553 4.120 0.007 0.000 0.301 75 V C -0.260 175.915 176.094 0.137 0.000 1.034 75 V CA -0.931 61.423 62.300 0.091 0.000 0.865 75 V CB 1.664 33.518 31.823 0.052 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 5.011 126.289 121.223 0.092 0.000 2.289 76 L HA 0.675 5.020 4.340 0.007 0.000 0.285 76 L C -0.591 176.319 176.870 0.066 0.000 1.049 76 L CA -0.717 54.178 54.840 0.092 0.000 0.804 76 L CB 1.596 43.691 42.059 0.060 0.000 1.195 76 L HN 0.335 nan 8.230 nan 0.000 0.428 77 V N 2.266 122.226 119.914 0.076 0.000 2.448 77 V HA 0.934 5.059 4.120 0.007 0.000 0.295 77 V C 0.385 176.471 176.094 -0.014 0.000 1.025 77 V CA -0.228 62.086 62.300 0.024 0.000 0.859 77 V CB 1.261 33.104 31.823 0.033 0.000 0.988 77 V HN 1.016 nan 8.190 nan 0.000 0.431 78 G N 5.042 113.828 108.800 -0.022 0.000 2.340 78 G HA2 0.446 4.410 3.960 0.007 0.000 0.299 78 G HA3 0.446 4.410 3.960 0.007 0.000 0.299 78 G C -3.137 171.750 174.900 -0.021 0.000 1.291 78 G CA -0.554 44.530 45.100 -0.027 0.000 0.841 78 G HN 0.382 nan 8.290 nan 0.000 0.500 79 P HA 0.177 nan 4.420 nan 0.000 0.232 79 P C 0.214 177.507 177.300 -0.011 0.000 1.738 79 P CA 0.377 63.469 63.100 -0.013 0.000 0.948 79 P CB -0.177 31.518 31.700 -0.007 0.000 1.943 80 T N 2.011 116.556 114.554 -0.015 0.000 2.909 80 T HA 0.314 4.669 4.350 0.007 0.000 0.289 80 T C -1.140 173.550 174.700 -0.017 0.000 1.005 80 T CA -1.816 60.273 62.100 -0.017 0.000 1.084 80 T CB 0.656 69.513 68.868 -0.018 0.000 0.975 80 T HN 0.072 nan 8.240 nan 0.000 0.509 81 P HA 0.204 nan 4.420 nan 0.000 0.241 81 P C -0.190 177.100 177.300 -0.016 0.000 1.191 81 P CA 0.231 63.321 63.100 -0.016 0.000 0.771 81 P CB 0.238 31.928 31.700 -0.017 0.000 0.929 82 V N 0.345 120.248 119.914 -0.018 0.000 2.752 82 V HA 0.328 4.453 4.120 0.007 0.000 0.302 82 V C -1.582 174.502 176.094 -0.017 0.000 1.133 82 V CA -0.971 61.319 62.300 -0.017 0.000 0.919 82 V CB 1.934 33.746 31.823 -0.018 0.000 1.026 82 V HN -0.195 nan 8.190 nan 0.000 0.429 83 N N 4.471 123.161 118.700 -0.015 0.000 2.452 83 N HA 0.438 5.183 4.740 0.007 0.000 0.266 83 N C -0.380 175.122 175.510 -0.014 0.000 1.175 83 N CA 0.279 53.320 53.050 -0.015 0.000 0.945 83 N CB 1.444 39.923 38.487 -0.014 0.000 1.063 83 N HN 0.859 nan 8.380 nan 0.000 0.472 84 V N 0.001 119.907 119.914 -0.014 0.000 2.876 84 V HA 0.561 4.685 4.120 0.007 0.000 0.312 84 V C -0.345 175.742 176.094 -0.010 0.000 1.085 84 V CA -1.054 61.238 62.300 -0.013 0.000 0.945 84 V CB 2.121 33.934 31.823 -0.017 0.000 1.017 84 V HN 0.267 nan 8.190 nan 0.000 0.428 85 I N 4.104 124.667 120.570 -0.011 0.000 2.301 85 I HA 0.561 4.736 4.170 0.007 0.000 0.292 85 I C 1.067 177.178 176.117 -0.011 0.000 1.046 85 I CA 0.482 61.776 61.300 -0.010 0.000 1.282 85 I CB 0.502 38.495 38.000 -0.013 0.000 1.409 85 I HN 0.990 nan 8.210 nan 0.000 0.484 86 G N 5.749 114.545 108.800 -0.006 0.000 2.535 86 G HA2 0.361 4.326 3.960 0.007 0.000 0.303 86 G HA3 0.361 4.326 3.960 0.007 0.000 0.303 86 G C 0.918 175.815 174.900 -0.005 0.000 1.237 86 G CA -0.535 44.562 45.100 -0.006 0.000 0.986 86 G HN 0.578 nan 8.290 nan 0.000 0.494 87 R N 0.124 120.622 120.500 -0.004 0.000 2.105 87 R HA -0.153 4.192 4.340 0.007 0.000 0.239 87 R C 2.456 178.756 176.300 0.001 0.000 1.135 87 R CA 1.527 57.626 56.100 -0.003 0.000 0.967 87 R CB -0.237 30.063 30.300 -0.000 0.000 0.861 87 R HN 0.744 nan 8.270 nan 0.000 0.442 88 N N 1.174 119.878 118.700 0.007 0.000 2.258 88 N HA -0.207 4.537 4.740 0.007 0.000 0.187 88 N C 1.461 176.977 175.510 0.011 0.000 1.012 88 N CA 1.547 54.604 53.050 0.012 0.000 0.870 88 N CB -0.125 38.373 38.487 0.018 0.000 0.977 88 N HN 0.292 nan 8.380 nan 0.000 0.434 89 L N -0.301 120.925 121.223 0.006 0.000 2.537 89 L HA 0.251 4.596 4.340 0.007 0.000 0.224 89 L C 2.404 179.268 176.870 -0.010 0.000 1.065 89 L CA -0.098 54.744 54.840 0.003 0.000 0.860 89 L CB -0.007 42.056 42.059 0.006 0.000 1.086 89 L HN -0.050 nan 8.230 nan 0.000 0.482 90 L N 0.000 121.213 121.223 -0.017 0.000 2.127 90 L HA -0.204 4.141 4.340 0.007 0.000 0.211 90 L C 2.740 179.592 176.870 -0.030 0.000 1.089 90 L CA 1.914 56.735 54.840 -0.032 0.000 0.757 90 L CB -1.125 40.917 42.059 -0.027 0.000 0.899 90 L HN 0.459 nan 8.230 nan 0.000 0.434 91 T N -3.710 110.836 114.554 -0.014 0.000 2.833 91 T HA -0.188 4.166 4.350 0.007 0.000 0.269 91 T C 1.819 176.516 174.700 -0.006 0.000 1.054 91 T CA 0.764 62.859 62.100 -0.009 0.000 1.135 91 T CB -0.199 68.669 68.868 0.001 0.000 0.869 91 T HN 0.259 nan 8.240 nan 0.000 0.466 92 Q N 1.281 121.081 119.800 -0.001 0.000 2.297 92 Q HA 0.134 4.478 4.340 0.007 0.000 0.204 92 Q C 2.377 178.389 176.000 0.021 0.000 0.962 92 Q CA 0.983 56.794 55.803 0.015 0.000 0.879 92 Q CB -0.403 28.348 28.738 0.022 0.000 0.947 92 Q HN 0.892 nan 8.270 nan 0.000 0.462 93 I N -4.143 116.408 120.570 -0.032 0.000 3.883 93 I HA 0.359 4.534 4.170 0.007 0.000 0.326 93 I C 0.772 176.813 176.117 -0.126 0.000 1.283 93 I CA 0.554 61.782 61.300 -0.119 0.000 1.161 93 I CB -0.136 37.661 38.000 -0.339 0.000 1.012 93 I HN 0.110 nan 8.210 nan 0.000 0.421 94 G N 1.662 110.433 108.800 -0.047 0.000 2.160 94 G HA2 -0.298 3.666 3.960 0.007 0.000 0.244 94 G HA3 -0.298 3.666 3.960 0.007 0.000 0.244 94 G C 0.167 175.039 174.900 -0.046 0.000 1.022 94 G CA 0.079 45.163 45.100 -0.027 0.000 0.741 94 G HN 0.601 nan 8.290 nan 0.000 0.508 95 C N 2.183 121.447 119.300 -0.060 0.000 2.499 95 C HA 0.814 5.278 4.460 0.007 0.000 0.386 95 C C 1.154 176.128 174.990 -0.025 0.000 1.293 95 C CA 0.688 59.673 59.018 -0.054 0.000 1.884 95 C CB -0.452 27.249 27.740 -0.065 0.000 2.509 95 C HN 1.016 nan 8.230 nan 0.000 0.566 96 T N 4.620 119.165 114.554 -0.015 0.000 2.916 96 T HA 0.591 4.946 4.350 0.007 0.000 0.292 96 T C -0.718 173.991 174.700 0.015 0.000 1.055 96 T CA -0.820 61.281 62.100 0.001 0.000 1.009 96 T CB 1.053 69.921 68.868 0.001 0.000 1.118 96 T HN 0.609 nan 8.240 nan 0.000 0.497 97 L N 2.002 123.247 121.223 0.037 0.000 2.292 97 L HA 0.513 4.857 4.340 0.007 0.000 0.284 97 L C -0.332 176.609 176.870 0.119 0.000 1.065 97 L CA -0.606 54.282 54.840 0.080 0.000 0.806 97 L CB 0.716 42.839 42.059 0.107 0.000 1.175 97 L HN 0.752 nan 8.230 nan 0.000 0.431 98 N N 3.584 122.375 118.700 0.152 0.000 2.371 98 N HA 0.709 5.453 4.740 0.007 0.000 0.291 98 N C -1.212 174.445 175.510 0.244 0.000 1.053 98 N CA -0.486 52.635 53.050 0.119 0.000 0.870 98 N CB 1.990 40.502 38.487 0.041 0.000 1.503 98 N HN 0.394 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.531 4.527 0.007 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574