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 1d4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 Q N 0.749 120.556 119.800 0.011 0.000 2.271 2 Q HA 0.672 5.013 4.340 0.003 0.000 0.258 2 Q C -1.159 174.850 176.000 0.014 0.000 0.936 2 Q CA -0.640 55.169 55.803 0.011 0.000 0.909 2 Q CB 1.022 29.771 28.738 0.019 0.000 1.253 2 Q HN 0.392 nan 8.270 nan 0.000 0.440 3 I N 3.644 124.217 120.570 0.005 0.000 2.362 3 I HA 0.273 4.444 4.170 0.003 0.000 0.289 3 I C 0.095 176.213 176.117 0.001 0.000 0.994 3 I CA -0.555 60.750 61.300 0.009 0.000 1.158 3 I CB 2.005 40.004 38.000 -0.002 0.000 1.315 3 I HN 0.709 nan 8.210 nan 0.000 0.451 4 T N 3.917 118.486 114.554 0.025 0.000 2.899 4 T HA 0.484 4.835 4.350 0.003 0.000 0.284 4 T C 0.418 175.080 174.700 -0.064 0.000 1.004 4 T CA -0.677 61.411 62.100 -0.020 0.000 1.043 4 T CB 1.173 70.103 68.868 0.104 0.000 1.013 4 T HN 0.420 nan 8.240 nan 0.000 0.518 5 L N 0.221 121.310 121.223 -0.223 0.000 2.928 5 L HA 0.332 4.673 4.340 0.003 0.000 0.246 5 L C 0.924 177.685 176.870 -0.182 0.000 1.239 5 L CA -0.535 54.194 54.840 -0.185 0.000 1.035 5 L CB -0.404 41.533 42.059 -0.202 0.000 1.360 5 L HN 0.762 nan 8.230 nan 0.000 0.529 6 W N 1.253 122.547 121.300 -0.008 0.000 2.467 6 W HA -0.012 4.650 4.660 0.002 0.000 0.275 6 W C 1.528 178.041 176.519 -0.009 0.000 1.239 6 W CA 0.497 57.836 57.345 -0.009 0.000 1.266 6 W CB 0.128 29.585 29.460 -0.006 0.000 1.112 6 W HN 0.086 nan 8.180 nan 0.000 0.576 7 K N 0.765 121.285 120.400 0.201 0.000 2.352 7 K HA 0.564 4.886 4.320 0.003 0.000 0.240 7 K C -0.258 176.375 176.600 0.054 0.000 1.017 7 K CA -1.060 55.294 56.287 0.111 0.000 0.851 7 K CB 0.374 32.935 32.500 0.101 0.000 1.261 7 K HN -0.077 nan 8.250 nan 0.000 0.451 8 R N 1.583 122.104 120.500 0.035 0.000 2.585 8 R HA 0.115 4.457 4.340 0.003 0.000 0.275 8 R C -1.938 174.369 176.300 0.012 0.000 1.018 8 R CA -1.174 54.934 56.100 0.013 0.000 1.072 8 R CB 0.371 30.677 30.300 0.010 0.000 0.953 8 R HN 0.476 nan 8.270 nan 0.000 0.419 9 P HA 0.121 nan 4.420 nan 0.000 0.238 9 P C -0.795 176.503 177.300 -0.003 0.000 1.794 9 P CA 0.057 63.156 63.100 -0.001 0.000 1.088 9 P CB 0.158 31.850 31.700 -0.013 0.000 1.923 10 L N 2.922 124.147 121.223 0.003 0.000 2.312 10 L HA 0.538 4.879 4.340 0.003 0.000 0.281 10 L C 0.795 177.667 176.870 0.003 0.000 1.070 10 L CA -0.785 54.056 54.840 0.001 0.000 0.805 10 L CB 1.572 43.633 42.059 0.004 0.000 1.174 10 L HN 0.120 nan 8.230 nan 0.000 0.434 11 V N -0.816 119.098 119.914 0.000 0.000 3.130 11 V HA 0.601 4.723 4.120 0.003 0.000 0.310 11 V C -0.187 175.910 176.094 0.005 0.000 1.158 11 V CA -0.620 61.682 62.300 0.003 0.000 1.029 11 V CB 1.938 33.760 31.823 -0.001 0.000 1.057 11 V HN 0.616 nan 8.190 nan 0.000 0.436 12 T N 4.009 118.569 114.554 0.010 0.000 2.856 12 T HA 0.705 5.057 4.350 0.003 0.000 0.292 12 T C -0.094 174.613 174.700 0.012 0.000 0.980 12 T CA 0.123 62.229 62.100 0.009 0.000 1.091 12 T CB 0.484 69.359 68.868 0.012 0.000 0.936 12 T HN 0.966 nan 8.240 nan 0.000 0.503 13 I N -0.823 119.751 120.570 0.007 0.000 2.785 13 I HA 0.834 5.006 4.170 0.003 0.000 0.302 13 I C -0.695 175.423 176.117 0.003 0.000 1.069 13 I CA -1.157 60.148 61.300 0.008 0.000 1.045 13 I CB 2.225 40.227 38.000 0.002 0.000 1.236 13 I HN 0.321 nan 8.210 nan 0.000 0.429 14 K N 5.825 126.228 120.400 0.004 0.000 2.358 14 K HA 0.712 5.034 4.320 0.003 0.000 0.260 14 K C -1.483 175.112 176.600 -0.008 0.000 0.956 14 K CA -0.484 55.802 56.287 -0.002 0.000 0.834 14 K CB 1.201 33.702 32.500 0.001 0.000 1.102 14 K HN 0.747 nan 8.250 nan 0.000 0.431 15 I N 2.256 122.815 120.570 -0.018 0.000 2.607 15 I HA 0.535 4.706 4.170 0.003 0.000 0.290 15 I C 0.763 176.856 176.117 -0.040 0.000 1.129 15 I CA 0.317 61.599 61.300 -0.030 0.000 1.042 15 I CB 1.841 39.819 38.000 -0.037 0.000 1.242 15 I HN 0.969 nan 8.210 nan 0.000 0.421 16 G N 4.510 113.283 108.800 -0.044 0.000 2.233 16 G HA2 -0.164 3.798 3.960 0.003 0.000 0.270 16 G HA3 -0.164 3.798 3.960 0.003 0.000 0.270 16 G C 1.086 175.967 174.900 -0.033 0.000 1.011 16 G CA 0.629 45.701 45.100 -0.048 0.000 0.762 16 G HN 2.119 nan 8.290 nan 0.000 0.511 17 G N -2.165 106.622 108.800 -0.023 0.000 2.199 17 G HA2 -0.235 3.727 3.960 0.003 0.000 0.254 17 G HA3 -0.235 3.727 3.960 0.003 0.000 0.254 17 G C 0.296 175.186 174.900 -0.017 0.000 0.982 17 G CA 1.090 46.180 45.100 -0.017 0.000 0.632 17 G HN 1.172 nan 8.290 nan 0.000 0.529 18 Q N -0.147 119.640 119.800 -0.021 0.000 2.215 18 Q HA 0.740 5.082 4.340 0.003 0.000 0.256 18 Q C 0.038 176.029 176.000 -0.015 0.000 0.972 18 Q CA -0.795 54.997 55.803 -0.019 0.000 0.889 18 Q CB 1.832 30.555 28.738 -0.024 0.000 1.281 18 Q HN 0.204 nan 8.270 nan 0.000 0.456 19 L N 1.603 122.819 121.223 -0.011 0.000 2.325 19 L HA 0.539 4.880 4.340 0.003 0.000 0.279 19 L C -0.268 176.596 176.870 -0.009 0.000 1.054 19 L CA -0.189 54.646 54.840 -0.008 0.000 0.804 19 L CB 1.233 43.289 42.059 -0.004 0.000 1.200 19 L HN 0.606 nan 8.230 nan 0.000 0.436 20 K N 1.640 122.035 120.400 -0.008 0.000 2.556 20 K HA 0.368 4.690 4.320 0.003 0.000 0.274 20 K C -1.225 175.372 176.600 -0.005 0.000 0.966 20 K CA -0.835 55.447 56.287 -0.009 0.000 0.865 20 K CB 2.836 35.328 32.500 -0.014 0.000 1.444 20 K HN 0.486 nan 8.250 nan 0.000 0.433 21 E N 0.657 120.854 120.200 -0.006 0.000 2.231 21 E HA 0.564 4.916 4.350 0.003 0.000 0.277 21 E C -1.294 175.303 176.600 -0.006 0.000 0.999 21 E CA -0.493 55.905 56.400 -0.004 0.000 0.827 21 E CB 1.725 31.423 29.700 -0.003 0.000 1.101 21 E HN 0.575 nan 8.360 nan 0.000 0.393 22 A N 3.003 125.820 122.820 -0.005 0.000 2.539 22 A HA 0.523 4.844 4.320 0.003 0.000 0.296 22 A C -1.712 175.868 177.584 -0.008 0.000 1.073 22 A CA -0.704 51.329 52.037 -0.008 0.000 0.700 22 A CB 1.241 20.236 19.000 -0.008 0.000 1.296 22 A HN 0.467 nan 8.150 nan 0.000 0.405 23 L N 1.456 122.673 121.223 -0.010 0.000 2.289 23 L HA 0.547 4.888 4.340 0.003 0.000 0.285 23 L C -0.699 176.162 176.870 -0.014 0.000 1.049 23 L CA -0.316 54.517 54.840 -0.011 0.000 0.804 23 L CB 0.895 42.947 42.059 -0.013 0.000 1.195 23 L HN 0.589 nan 8.230 nan 0.000 0.428 24 L N 4.896 126.109 121.223 -0.016 0.000 2.325 24 L HA 0.297 4.639 4.340 0.003 0.000 0.284 24 L C -0.448 176.410 176.870 -0.021 0.000 1.089 24 L CA -0.094 54.734 54.840 -0.020 0.000 0.836 24 L CB 0.384 42.429 42.059 -0.024 0.000 1.184 24 L HN 0.562 nan 8.230 nan 0.000 0.444 25 D N 2.131 122.519 120.400 -0.021 0.000 2.462 25 D HA 0.112 4.753 4.640 0.003 0.000 0.245 25 D C 1.099 177.386 176.300 -0.021 0.000 1.122 25 D CA -0.393 53.594 54.000 -0.023 0.000 0.864 25 D CB 1.645 42.431 40.800 -0.023 0.000 1.098 25 D HN 0.576 nan 8.370 nan 0.000 0.541 26 T N -0.112 114.430 114.554 -0.021 0.000 3.113 26 T HA 0.072 4.424 4.350 0.003 0.000 0.263 26 T C 1.618 176.308 174.700 -0.017 0.000 1.143 26 T CA 0.592 62.682 62.100 -0.016 0.000 1.090 26 T CB 0.172 69.033 68.868 -0.012 0.000 0.922 26 T HN 0.302 nan 8.240 nan 0.000 0.521 27 G N 0.692 109.478 108.800 -0.023 0.000 2.838 27 G HA2 0.491 4.453 3.960 0.003 0.000 0.210 27 G HA3 0.491 4.453 3.960 0.003 0.000 0.210 27 G C 0.551 175.435 174.900 -0.027 0.000 1.153 27 G CA 0.043 45.128 45.100 -0.025 0.000 0.778 27 G HN 0.791 nan 8.290 nan 0.000 0.539 28 A N 0.517 123.322 122.820 -0.025 0.000 2.301 28 A HA 0.513 4.835 4.320 0.003 0.000 0.298 28 A C 0.711 178.285 177.584 -0.017 0.000 1.185 28 A CA -0.384 51.638 52.037 -0.025 0.000 0.830 28 A CB 0.731 19.717 19.000 -0.023 0.000 1.112 28 A HN 0.056 nan 8.150 nan 0.000 0.508 29 D N 0.702 121.093 120.400 -0.016 0.000 2.162 29 D HA -0.015 4.626 4.640 0.003 0.000 0.203 29 D C -0.023 176.276 176.300 -0.001 0.000 0.967 29 D CA 1.357 55.353 54.000 -0.007 0.000 0.840 29 D CB 0.238 41.036 40.800 -0.004 0.000 0.972 29 D HN 0.623 nan 8.370 nan 0.000 0.482 30 D N -0.304 120.095 120.400 -0.002 0.000 2.340 30 D HA 0.258 4.900 4.640 0.003 0.000 0.243 30 D C -0.299 176.003 176.300 0.003 0.000 0.988 30 D CA -0.256 53.748 54.000 0.006 0.000 0.959 30 D CB 1.673 42.480 40.800 0.012 0.000 1.226 30 D HN -0.251 nan 8.370 nan 0.000 0.509 31 T N 0.603 115.163 114.554 0.011 0.000 2.767 31 T HA 0.442 4.793 4.350 0.003 0.000 0.288 31 T C -0.154 174.552 174.700 0.010 0.000 0.963 31 T CA -0.487 61.617 62.100 0.007 0.000 1.019 31 T CB 0.941 69.816 68.868 0.012 0.000 0.923 31 T HN 0.035 nan 8.240 nan 0.000 0.468 32 V N 5.348 125.263 119.914 0.001 0.000 2.531 32 V HA 0.531 4.652 4.120 0.003 0.000 0.301 32 V C -0.660 175.430 176.094 -0.007 0.000 1.034 32 V CA -0.930 61.370 62.300 0.001 0.000 0.865 32 V CB 1.718 33.536 31.823 -0.007 0.000 0.995 32 V HN 0.711 nan 8.190 nan 0.000 0.424 33 I N 3.289 123.854 120.570 -0.008 0.000 2.646 33 I HA 0.418 4.589 4.170 0.003 0.000 0.299 33 I C 0.545 176.647 176.117 -0.024 0.000 1.036 33 I CA -0.740 60.548 61.300 -0.019 0.000 1.074 33 I CB 2.169 40.153 38.000 -0.027 0.000 1.258 33 I HN 0.891 nan 8.210 nan 0.000 0.430 34 E N 4.653 124.837 120.200 -0.027 0.000 2.436 34 E HA 0.005 4.357 4.350 0.003 0.000 0.262 34 E C -0.549 176.028 176.600 -0.038 0.000 1.063 34 E CA -0.428 55.955 56.400 -0.028 0.000 0.944 34 E CB 0.650 30.334 29.700 -0.025 0.000 0.950 34 E HN 0.321 nan 8.360 nan 0.000 0.444 35 E N 2.220 122.397 120.200 -0.039 0.000 2.652 35 E HA -0.041 4.310 4.350 0.003 0.000 0.255 35 E C 0.136 176.704 176.600 -0.053 0.000 0.952 35 E CA 0.921 57.291 56.400 -0.050 0.000 0.947 35 E CB 0.084 29.758 29.700 -0.044 0.000 0.912 35 E HN 0.528 nan 8.360 nan 0.000 0.489 36 M N -0.549 119.010 119.600 -0.069 0.000 2.833 36 M HA 0.351 4.832 4.480 0.003 0.000 0.270 36 M C -0.817 175.424 176.300 -0.098 0.000 1.209 36 M CA -0.847 54.409 55.300 -0.074 0.000 0.826 36 M CB 1.786 34.339 32.600 -0.078 0.000 1.657 36 M HN -0.006 nan 8.290 nan 0.000 0.492 37 S N 1.415 117.065 115.700 -0.084 0.000 2.489 37 S HA 0.756 5.228 4.470 0.003 0.000 0.277 37 S C -0.836 173.671 174.600 -0.154 0.000 1.230 37 S CA -0.608 57.542 58.200 -0.084 0.000 1.053 37 S CB 0.180 63.361 63.200 -0.031 0.000 0.955 37 S HN 0.496 nan 8.310 nan 0.000 0.488 38 L N 5.663 126.732 121.223 -0.258 0.000 2.370 38 L HA 0.617 4.959 4.340 0.003 0.000 0.266 38 L C -2.040 174.744 176.870 -0.144 0.000 1.002 38 L CA -2.040 52.567 54.840 -0.389 0.000 0.818 38 L CB 2.264 43.734 42.059 -0.982 0.000 1.325 38 L HN 0.461 nan 8.230 nan 0.000 0.418 39 P HA 0.582 nan 4.420 nan 0.000 0.284 39 P C -0.343 177.094 177.300 0.228 0.000 1.258 39 P CA -0.014 63.148 63.100 0.103 0.000 0.824 39 P CB 1.875 33.606 31.700 0.052 0.000 1.038 40 G N -1.175 107.775 108.800 0.250 0.000 2.479 40 G HA2 0.372 4.334 3.960 0.003 0.000 0.686 40 G HA3 0.372 4.334 3.960 0.003 0.000 0.686 40 G C -0.571 174.484 174.900 0.257 0.000 1.295 40 G CA -0.422 44.826 45.100 0.247 0.000 0.922 40 G HN 0.683 nan 8.290 nan 0.000 0.582 41 R N -0.286 120.276 120.500 0.103 0.000 2.531 41 R HA 0.789 5.131 4.340 0.003 0.000 0.273 41 R C 0.535 176.774 176.300 -0.101 0.000 1.070 41 R CA 0.602 56.661 56.100 -0.068 0.000 1.112 41 R CB 0.512 nan 30.300 nan 0.000 1.049 41 R HN 1.837 nan 8.270 nan 0.000 0.508 42 W N 0.384 121.514 121.300 -0.284 0.000 2.992 42 W HA 0.657 5.318 4.660 0.003 0.000 0.342 42 W C -0.948 175.419 176.519 -0.254 0.000 1.176 42 W CA -1.056 56.001 57.345 -0.480 0.000 1.118 42 W CB 1.252 30.113 29.460 -0.998 0.000 1.457 42 W HN 0.758 nan 8.180 nan 0.000 0.573 43 K N 1.280 121.786 120.400 0.175 0.000 2.427 43 K HA 0.535 4.856 4.320 0.003 0.000 0.252 43 K C -2.898 173.892 176.600 0.317 0.000 0.931 43 K CA -1.809 54.546 56.287 0.113 0.000 0.793 43 K CB 2.640 35.135 32.500 -0.009 0.000 1.211 43 K HN 0.014 nan 8.250 nan 0.000 0.426 44 P HA 0.183 nan 4.420 nan 0.000 0.275 44 P C -1.213 176.171 177.300 0.139 0.000 1.228 44 P CA -0.267 63.000 63.100 0.277 0.000 0.786 44 P CB 1.173 33.030 31.700 0.262 0.000 0.927 45 K N 1.754 122.218 120.400 0.107 0.000 2.533 45 K HA 0.573 4.895 4.320 0.003 0.000 0.272 45 K C -1.132 175.524 176.600 0.094 0.000 0.985 45 K CA -0.829 55.511 56.287 0.087 0.000 0.876 45 K CB 1.658 34.206 32.500 0.081 0.000 1.452 45 K HN 0.337 nan 8.250 nan 0.000 0.439 46 M N 4.124 123.795 119.600 0.117 0.000 2.243 46 M HA 0.423 4.904 4.480 0.003 0.000 0.324 46 M C -0.457 176.008 176.300 0.274 0.000 1.031 46 M CA -0.716 54.698 55.300 0.189 0.000 0.949 46 M CB 1.062 33.762 32.600 0.166 0.000 1.615 46 M HN 0.574 nan 8.290 nan 0.000 0.430 47 I N -0.333 120.369 120.570 0.220 0.000 2.569 47 I HA 0.926 5.098 4.170 0.003 0.000 0.296 47 I C 0.115 176.097 176.117 -0.226 0.000 1.028 47 I CA -0.839 60.504 61.300 0.071 0.000 1.082 47 I CB 2.140 40.142 38.000 0.003 0.000 1.264 47 I HN 0.640 nan 8.210 nan 0.000 0.429 48 G N 2.643 111.011 108.800 -0.719 0.000 2.389 48 G HA2 0.724 4.686 3.960 0.003 0.000 0.317 48 G HA3 0.724 4.686 3.960 0.003 0.000 0.317 48 G C -0.404 174.162 174.900 -0.557 0.000 1.137 48 G CA -0.382 43.936 45.100 -1.302 0.000 0.870 48 G HN 1.118 nan 8.290 nan 0.000 0.496 49 G N -0.278 108.266 108.800 -0.428 0.000 2.815 49 G HA2 0.467 4.428 3.960 0.003 0.000 0.305 49 G HA3 0.467 4.428 3.960 0.003 0.000 0.305 49 G C -0.843 173.963 174.900 -0.158 0.000 1.277 49 G CA -0.866 44.101 45.100 -0.221 0.000 0.795 49 G HN 0.557 nan 8.290 nan 0.000 0.528 50 I N 1.599 122.111 120.570 -0.097 0.000 2.556 50 I HA 0.357 4.529 4.170 0.003 0.000 0.284 50 I C 1.551 177.639 176.117 -0.048 0.000 1.114 50 I CA 1.963 63.226 61.300 -0.061 0.000 1.418 50 I CB 0.398 38.371 38.000 -0.045 0.000 1.394 50 I HN 1.283 nan 8.210 nan 0.000 0.552 51 G N 4.230 113.013 108.800 -0.028 0.000 2.232 51 G HA2 -0.061 3.901 3.960 0.003 0.000 0.226 51 G HA3 -0.061 3.901 3.960 0.003 0.000 0.226 51 G C 0.527 175.435 174.900 0.012 0.000 0.996 51 G CA 0.017 45.112 45.100 -0.008 0.000 0.626 51 G HN 1.502 nan 8.290 nan 0.000 0.509 52 G N -1.228 107.568 108.800 -0.006 0.000 2.306 52 G HA2 0.401 4.363 3.960 0.003 0.000 0.262 52 G HA3 0.401 4.363 3.960 0.003 0.000 0.262 52 G C -0.558 174.353 174.900 0.018 0.000 1.263 52 G CA -0.218 44.934 45.100 0.087 0.000 1.088 52 G HN 1.032 nan 8.290 nan 0.000 0.489 53 F N 0.639 120.590 119.950 0.001 0.000 2.523 53 F HA 0.812 5.339 4.527 -0.000 0.000 0.329 53 F C 0.971 176.771 175.800 0.001 0.000 1.061 53 F CA -0.488 57.513 58.000 0.002 0.000 0.967 53 F CB 1.926 40.928 39.000 0.004 0.000 1.218 53 F HN 0.620 nan 8.300 nan 0.000 0.480 54 I N -0.683 119.987 120.570 0.167 0.000 2.730 54 I HA 0.524 4.695 4.170 0.003 0.000 0.298 54 I C -1.252 174.925 176.117 0.099 0.000 1.089 54 I CA -1.108 60.251 61.300 0.098 0.000 1.041 54 I CB 2.159 40.183 38.000 0.039 0.000 1.235 54 I HN 0.440 nan 8.210 nan 0.000 0.423 55 K N 4.388 124.828 120.400 0.066 0.000 2.227 55 K HA 0.653 4.975 4.320 0.003 0.000 0.280 55 K C -0.797 175.813 176.600 0.018 0.000 1.041 55 K CA -0.540 55.779 56.287 0.052 0.000 0.905 55 K CB 1.393 33.917 32.500 0.040 0.000 1.068 55 K HN 0.673 nan 8.250 nan 0.000 0.470 56 V N 0.840 120.765 119.914 0.017 0.000 3.141 56 V HA 0.628 4.749 4.120 0.003 0.000 0.312 56 V C -0.915 175.149 176.094 -0.051 0.000 1.157 56 V CA -1.296 60.992 62.300 -0.020 0.000 1.041 56 V CB 1.800 33.629 31.823 0.010 0.000 1.071 56 V HN 0.744 nan 8.190 nan 0.000 0.441 57 R N 1.344 121.766 120.500 -0.131 0.000 2.338 57 R HA 0.484 4.825 4.340 0.003 0.000 0.317 57 R C -0.688 175.585 176.300 -0.045 0.000 0.968 57 R CA -0.478 55.490 56.100 -0.221 0.000 0.849 57 R CB 1.897 31.727 30.300 -0.783 0.000 1.128 57 R HN 0.894 nan 8.270 nan 0.000 0.448 58 Q N 3.466 123.281 119.800 0.024 0.000 2.322 58 Q HA 0.177 4.518 4.340 0.003 0.000 0.256 58 Q C -1.401 174.604 176.000 0.007 0.000 0.960 58 Q CA -0.323 55.518 55.803 0.063 0.000 0.934 58 Q CB 0.620 29.402 28.738 0.073 0.000 1.200 58 Q HN 0.500 nan 8.270 nan 0.000 0.435 59 Y N 2.437 122.800 120.300 0.106 0.000 2.360 59 Y HA 0.319 4.871 4.550 0.002 0.000 0.337 59 Y C -0.109 175.835 175.900 0.075 0.000 1.039 59 Y CA -0.653 57.514 58.100 0.112 0.000 1.109 59 Y CB 1.480 39.992 38.460 0.087 0.000 1.201 59 Y HN 0.607 nan 8.280 nan 0.000 0.458 60 D N 1.403 121.924 120.400 0.201 0.000 2.326 60 D HA 0.227 4.869 4.640 0.003 0.000 0.248 60 D C -0.518 175.852 176.300 0.116 0.000 1.001 60 D CA -0.526 53.550 54.000 0.127 0.000 0.961 60 D CB 1.303 42.152 40.800 0.082 0.000 1.183 60 D HN 0.554 nan 8.370 nan 0.000 0.502 61 Q N -0.341 119.507 119.800 0.080 0.000 2.460 61 Q HA -0.158 4.184 4.340 0.003 0.000 0.311 61 Q C -0.756 175.281 176.000 0.061 0.000 1.396 61 Q CA 0.355 56.195 55.803 0.062 0.000 0.838 61 Q CB -0.731 28.041 28.738 0.055 0.000 1.140 61 Q HN 0.315 nan 8.270 nan 0.000 0.415 62 I N 0.665 121.271 120.570 0.059 0.000 2.525 62 I HA 0.430 4.602 4.170 0.003 0.000 0.301 62 I C 0.714 176.846 176.117 0.025 0.000 0.992 62 I CA -0.801 60.522 61.300 0.038 0.000 1.162 62 I CB 1.485 39.503 38.000 0.031 0.000 1.332 62 I HN 0.150 nan 8.210 nan 0.000 0.458 63 I N 5.813 126.391 120.570 0.014 0.000 2.336 63 I HA 0.417 4.588 4.170 0.003 0.000 0.292 63 I C -0.095 176.026 176.117 0.007 0.000 0.991 63 I CA -0.251 61.056 61.300 0.013 0.000 1.227 63 I CB 1.197 39.204 38.000 0.011 0.000 1.366 63 I HN 0.263 nan 8.210 nan 0.000 0.466 64 I N 5.520 126.098 120.570 0.013 0.000 2.689 64 I HA 0.345 4.517 4.170 0.003 0.000 0.299 64 I C -0.405 175.725 176.117 0.022 0.000 1.059 64 I CA -0.780 60.527 61.300 0.011 0.000 1.055 64 I CB 2.386 40.392 38.000 0.009 0.000 1.243 64 I HN 0.506 nan 8.210 nan 0.000 0.425 65 E N 6.282 126.495 120.200 0.022 0.000 2.092 65 E HA 0.447 4.798 4.350 0.003 0.000 0.271 65 E C -0.979 175.650 176.600 0.049 0.000 0.919 65 E CA -0.441 55.981 56.400 0.038 0.000 0.760 65 E CB 2.142 31.857 29.700 0.024 0.000 1.106 65 E HN 0.402 nan 8.360 nan 0.000 0.408 66 I N 1.903 122.518 120.570 0.075 0.000 2.337 66 I HA 0.136 4.307 4.170 0.003 0.000 0.285 66 I C 0.223 176.408 176.117 0.114 0.000 1.041 66 I CA -0.679 60.657 61.300 0.061 0.000 1.199 66 I CB 0.890 38.903 38.000 0.021 0.000 1.370 66 I HN 0.622 nan 8.210 nan 0.000 0.470 67 C N 5.722 125.079 119.300 0.095 0.000 4.300 67 C HA -0.159 4.303 4.460 0.003 0.000 0.304 67 C C 1.689 176.845 174.990 0.276 0.000 1.367 67 C CA 0.718 59.821 59.018 0.141 0.000 2.032 67 C CB -2.259 25.532 27.740 0.085 0.000 1.285 67 C HN 1.290 nan 8.230 nan 0.000 0.737 68 G N -0.113 108.773 108.800 0.143 0.000 2.196 68 G HA2 -0.273 3.689 3.960 0.003 0.000 0.268 68 G HA3 -0.273 3.689 3.960 0.003 0.000 0.268 68 G C -0.268 174.612 174.900 -0.033 0.000 0.975 68 G CA 1.019 46.145 45.100 0.043 0.000 0.648 68 G HN 0.981 nan 8.290 nan 0.000 0.538 69 H N 0.008 119.079 119.070 0.001 0.000 2.467 69 H HA 0.630 5.187 4.556 0.003 0.000 0.326 69 H C 0.209 175.538 175.328 0.002 0.000 1.094 69 H CA -0.091 55.958 56.048 0.002 0.000 1.253 69 H CB 1.481 31.244 29.762 0.002 0.000 1.439 69 H HN 0.151 nan 8.280 nan 0.000 0.479 70 K N 1.606 122.051 120.400 0.075 0.000 2.205 70 K HA 0.809 5.131 4.320 0.003 0.000 0.279 70 K C -0.555 176.080 176.600 0.058 0.000 1.027 70 K CA -0.169 56.147 56.287 0.049 0.000 0.932 70 K CB 0.698 33.209 32.500 0.019 0.000 1.032 70 K HN 0.838 nan 8.250 nan 0.000 0.466 71 A N 3.325 126.172 122.820 0.044 0.000 2.587 71 A HA 0.766 5.088 4.320 0.003 0.000 0.293 71 A C -1.410 176.191 177.584 0.028 0.000 1.087 71 A CA -0.747 51.312 52.037 0.038 0.000 0.692 71 A CB 1.424 20.447 19.000 0.038 0.000 1.291 71 A HN 0.727 nan 8.150 nan 0.000 0.407 72 I N 0.463 121.049 120.570 0.027 0.000 2.730 72 I HA 0.805 4.976 4.170 0.003 0.000 0.298 72 I C 0.162 176.296 176.117 0.029 0.000 1.089 72 I CA 0.478 61.794 61.300 0.027 0.000 1.041 72 I CB 1.971 39.986 38.000 0.025 0.000 1.235 72 I HN 1.335 nan 8.210 nan 0.000 0.423 73 G N 4.254 113.075 108.800 0.034 0.000 2.323 73 G HA2 0.160 4.121 3.960 0.003 0.000 0.291 73 G HA3 0.160 4.121 3.960 0.003 0.000 0.291 73 G C -1.299 173.632 174.900 0.051 0.000 1.278 73 G CA -0.534 44.589 45.100 0.038 0.000 0.860 73 G HN 0.477 nan 8.290 nan 0.000 0.504 74 T N 0.233 114.820 114.554 0.054 0.000 2.869 74 T HA 0.540 4.892 4.350 0.003 0.000 0.295 74 T C -0.180 174.563 174.700 0.072 0.000 0.987 74 T CA 0.000 62.144 62.100 0.073 0.000 1.109 74 T CB 1.336 70.243 68.868 0.065 0.000 0.932 74 T HN 0.694 nan 8.240 nan 0.000 0.518 75 V N 4.750 124.726 119.914 0.102 0.000 2.588 75 V HA 0.448 4.569 4.120 0.003 0.000 0.304 75 V C -0.363 175.815 176.094 0.139 0.000 1.042 75 V CA -0.894 61.461 62.300 0.092 0.000 0.877 75 V CB 1.785 33.644 31.823 0.059 0.000 0.996 75 V HN 0.708 nan 8.190 nan 0.000 0.425 76 L N 4.836 126.114 121.223 0.092 0.000 2.295 76 L HA 0.680 5.022 4.340 0.003 0.000 0.285 76 L C -0.722 176.187 176.870 0.066 0.000 1.035 76 L CA -0.804 54.090 54.840 0.089 0.000 0.806 76 L CB 1.913 44.002 42.059 0.051 0.000 1.214 76 L HN 0.342 nan 8.230 nan 0.000 0.426 77 V N 2.341 122.300 119.914 0.075 0.000 2.409 77 V HA 0.902 5.023 4.120 0.003 0.000 0.291 77 V C 0.364 176.443 176.094 -0.026 0.000 1.020 77 V CA -0.215 62.099 62.300 0.024 0.000 0.848 77 V CB 1.302 33.156 31.823 0.052 0.000 0.990 77 V HN 1.011 nan 8.190 nan 0.000 0.430 78 G N 5.185 113.967 108.800 -0.030 0.000 2.490 78 G HA2 0.492 4.453 3.960 0.003 0.000 0.308 78 G HA3 0.492 4.453 3.960 0.003 0.000 0.308 78 G C -3.105 171.778 174.900 -0.028 0.000 1.286 78 G CA -0.569 44.508 45.100 -0.038 0.000 0.825 78 G HN 0.377 nan 8.290 nan 0.000 0.479 79 P HA 0.190 nan 4.420 nan 0.000 0.225 79 P C 0.065 177.357 177.300 -0.013 0.000 1.768 79 P CA 0.310 63.400 63.100 -0.017 0.000 0.943 79 P CB -0.049 31.645 31.700 -0.011 0.000 1.936 80 T N 1.875 116.419 114.554 -0.016 0.000 2.882 80 T HA 0.328 4.679 4.350 0.003 0.000 0.287 80 T C -1.071 173.620 174.700 -0.015 0.000 0.992 80 T CA -1.971 60.120 62.100 -0.016 0.000 1.076 80 T CB 0.744 69.602 68.868 -0.017 0.000 0.961 80 T HN 0.035 nan 8.240 nan 0.000 0.490 81 P HA 0.109 nan 4.420 nan 0.000 0.223 81 P C 0.151 177.443 177.300 -0.013 0.000 1.151 81 P CA 0.447 63.540 63.100 -0.013 0.000 0.787 81 P CB 0.222 31.915 31.700 -0.013 0.000 0.788 82 V N -0.200 119.705 119.914 -0.015 0.000 3.012 82 V HA 0.340 4.461 4.120 0.003 0.000 0.307 82 V C -1.425 174.660 176.094 -0.015 0.000 1.166 82 V CA -1.122 61.169 62.300 -0.014 0.000 0.974 82 V CB 2.306 34.121 31.823 -0.013 0.000 1.040 82 V HN -0.176 nan 8.190 nan 0.000 0.428 83 N N 4.838 123.530 118.700 -0.014 0.000 2.470 83 N HA 0.450 5.192 4.740 0.003 0.000 0.268 83 N C -0.766 174.736 175.510 -0.014 0.000 1.136 83 N CA 0.299 53.341 53.050 -0.014 0.000 0.961 83 N CB 1.122 39.600 38.487 -0.014 0.000 1.067 83 N HN 0.566 nan 8.380 nan 0.000 0.468 84 I N 3.039 123.601 120.570 -0.014 0.000 2.465 84 I HA 0.301 4.472 4.170 0.003 0.000 0.291 84 I C -0.218 175.893 176.117 -0.011 0.000 1.014 84 I CA -0.721 60.570 61.300 -0.014 0.000 1.093 84 I CB 1.814 39.804 38.000 -0.017 0.000 1.267 84 I HN 0.177 nan 8.210 nan 0.000 0.431 85 I N 5.482 126.045 120.570 -0.011 0.000 2.304 85 I HA 0.365 4.537 4.170 0.003 0.000 0.291 85 I C 0.803 176.914 176.117 -0.011 0.000 1.018 85 I CA 0.081 61.376 61.300 -0.009 0.000 1.260 85 I CB 0.620 38.614 38.000 -0.010 0.000 1.390 85 I HN 0.616 nan 8.210 nan 0.000 0.475 86 G N 5.808 114.604 108.800 -0.007 0.000 2.557 86 G HA2 0.394 4.355 3.960 0.003 0.000 0.302 86 G HA3 0.394 4.355 3.960 0.003 0.000 0.302 86 G C 0.912 175.809 174.900 -0.005 0.000 1.311 86 G CA -0.546 44.549 45.100 -0.008 0.000 1.030 86 G HN 0.579 nan 8.290 nan 0.000 0.509 87 R N 0.236 120.734 120.500 -0.005 0.000 2.139 87 R HA -0.163 4.178 4.340 0.003 0.000 0.243 87 R C 2.357 178.658 176.300 0.002 0.000 1.145 87 R CA 1.529 57.627 56.100 -0.003 0.000 0.976 87 R CB -0.323 29.976 30.300 -0.002 0.000 0.866 87 R HN 0.716 nan 8.270 nan 0.000 0.449 88 N N 1.456 120.159 118.700 0.005 0.000 2.192 88 N HA -0.209 4.532 4.740 0.003 0.000 0.188 88 N C 1.484 177.001 175.510 0.011 0.000 1.013 88 N CA 1.589 54.645 53.050 0.011 0.000 0.863 88 N CB -0.205 38.291 38.487 0.016 0.000 0.990 88 N HN 0.332 nan 8.380 nan 0.000 0.430 89 L N -0.475 120.753 121.223 0.008 0.000 2.537 89 L HA 0.245 4.587 4.340 0.003 0.000 0.224 89 L C 2.356 179.226 176.870 0.000 0.000 1.065 89 L CA -0.063 54.782 54.840 0.008 0.000 0.860 89 L CB -0.010 42.054 42.059 0.008 0.000 1.086 89 L HN -0.019 nan 8.230 nan 0.000 0.482 90 L N 0.195 121.414 121.223 -0.006 0.000 2.141 90 L HA -0.155 4.186 4.340 0.003 0.000 0.209 90 L C 2.792 179.654 176.870 -0.013 0.000 1.094 90 L CA 1.831 56.662 54.840 -0.016 0.000 0.763 90 L CB -0.848 41.201 42.059 -0.016 0.000 0.908 90 L HN 0.433 nan 8.230 nan 0.000 0.437 91 T N -3.569 110.983 114.554 -0.004 0.000 2.746 91 T HA -0.199 4.152 4.350 0.003 0.000 0.267 91 T C 1.827 176.528 174.700 0.003 0.000 1.039 91 T CA 0.716 62.815 62.100 -0.001 0.000 1.142 91 T CB -0.272 68.597 68.868 0.003 0.000 0.866 91 T HN 0.218 nan 8.240 nan 0.000 0.444 92 Q N 1.506 121.311 119.800 0.008 0.000 2.234 92 Q HA 0.023 4.365 4.340 0.003 0.000 0.206 92 Q C 2.395 178.409 176.000 0.024 0.000 0.980 92 Q CA 1.204 57.017 55.803 0.017 0.000 0.869 92 Q CB -0.608 28.143 28.738 0.022 0.000 0.912 92 Q HN 0.915 nan 8.270 nan 0.000 0.436 93 I N -4.538 116.037 120.570 0.009 0.000 3.883 93 I HA 0.368 4.539 4.170 0.003 0.000 0.326 93 I C 0.909 177.016 176.117 -0.017 0.000 1.283 93 I CA 0.542 61.843 61.300 0.001 0.000 1.161 93 I CB -0.012 37.951 38.000 -0.062 0.000 1.012 93 I HN 0.099 nan 8.210 nan 0.000 0.421 94 G N 1.440 110.235 108.800 -0.008 0.000 2.147 94 G HA2 -0.304 3.657 3.960 0.003 0.000 0.244 94 G HA3 -0.304 3.657 3.960 0.003 0.000 0.244 94 G C 0.258 175.143 174.900 -0.026 0.000 1.005 94 G CA 0.083 45.178 45.100 -0.009 0.000 0.713 94 G HN 0.593 nan 8.290 nan 0.000 0.515 95 C N 2.007 121.285 119.300 -0.036 0.000 2.593 95 C HA 0.770 5.232 4.460 0.003 0.000 0.409 95 C C 1.224 176.201 174.990 -0.022 0.000 1.304 95 C CA 0.879 59.873 59.018 -0.039 0.000 2.007 95 C CB -0.378 27.335 27.740 -0.044 0.000 2.614 95 C HN 1.093 nan 8.230 nan 0.000 0.585 96 T N 4.577 119.120 114.554 -0.018 0.000 2.901 96 T HA 0.626 4.978 4.350 0.003 0.000 0.293 96 T C -1.077 173.625 174.700 0.004 0.000 1.084 96 T CA -0.910 61.185 62.100 -0.008 0.000 1.008 96 T CB 1.261 70.122 68.868 -0.013 0.000 1.170 96 T HN 0.404 nan 8.240 nan 0.000 0.509 97 L N 2.318 123.553 121.223 0.021 0.000 2.287 97 L HA 0.609 4.951 4.340 0.003 0.000 0.287 97 L C -0.858 176.053 176.870 0.070 0.000 1.022 97 L CA -0.571 54.307 54.840 0.064 0.000 0.814 97 L CB 0.695 42.816 42.059 0.104 0.000 1.217 97 L HN 0.780 nan 8.230 nan 0.000 0.420 98 N N 4.684 123.437 118.700 0.087 0.000 2.314 98 N HA 0.769 5.511 4.740 0.003 0.000 0.294 98 N C -0.980 174.630 175.510 0.166 0.000 1.029 98 N CA -0.366 52.705 53.050 0.035 0.000 0.845 98 N CB 1.834 40.322 38.487 0.002 0.000 1.321 98 N HN 0.396 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574