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 1a94_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWEPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 Q N 3.949 123.756 119.800 0.011 0.000 2.421 2 Q HA 0.288 nan 4.340 nan 0.000 0.242 2 Q C -0.682 175.332 176.000 0.022 0.000 1.024 2 Q CA -0.329 55.482 55.803 0.014 0.000 0.891 2 Q CB 0.556 29.308 28.738 0.023 0.000 1.222 2 Q HN 0.241 8.522 8.270 0.018 0.000 0.483 3 I N 6.499 127.077 120.570 0.013 0.000 2.312 3 I HA 0.068 nan 4.170 nan 0.000 0.291 3 I C -0.042 176.086 176.117 0.018 0.000 1.031 3 I CA -0.386 60.925 61.300 0.019 0.000 1.293 3 I CB -0.143 37.859 38.000 0.004 0.000 1.403 3 I HN 0.123 8.334 8.210 0.002 0.000 0.484 4 T N 4.709 119.291 114.554 0.048 0.000 2.788 4 T HA 0.171 nan 4.350 nan 0.000 0.287 4 T C 0.178 174.852 174.700 -0.044 0.000 1.007 4 T CA -1.026 61.093 62.100 0.031 0.000 1.005 4 T CB 1.008 69.992 68.868 0.193 0.000 1.012 4 T HN 0.141 8.426 8.240 0.075 0.000 0.530 5 L N -0.727 120.353 121.223 -0.239 0.000 3.017 5 L HA 0.392 nan 4.340 nan 0.000 0.255 5 L C 0.424 177.122 176.870 -0.287 0.000 1.247 5 L CA 0.058 54.753 54.840 -0.242 0.000 1.038 5 L CB -0.629 41.287 42.059 -0.238 0.000 1.380 5 L HN 0.446 8.445 8.230 -0.385 0.000 0.548 6 W N -0.192 121.105 121.300 -0.005 0.000 2.436 6 W HA -0.184 nan 4.660 nan 0.000 0.284 6 W C 0.557 177.072 176.519 -0.007 0.000 1.225 6 W CA 0.820 58.161 57.345 -0.007 0.000 1.271 6 W CB 0.127 29.584 29.460 -0.005 0.000 1.114 6 W HN -0.067 8.099 8.180 -0.023 0.000 0.559 7 K N -1.830 118.688 120.400 0.196 0.000 2.211 7 K HA 0.312 nan 4.320 nan 0.000 0.237 7 K C -0.689 175.940 176.600 0.047 0.000 1.002 7 K CA -1.560 54.793 56.287 0.110 0.000 0.885 7 K CB 1.341 33.900 32.500 0.098 0.000 1.136 7 K HN -0.566 7.787 8.250 0.190 0.010 0.448 8 R N 1.124 121.642 120.500 0.029 0.000 2.537 8 R HA 0.040 nan 4.340 nan 0.000 0.280 8 R C -0.835 175.470 176.300 0.007 0.000 1.058 8 R CA -1.331 54.773 56.100 0.007 0.000 1.057 8 R CB -0.096 30.207 30.300 0.005 0.000 0.973 8 R HN 0.304 8.595 8.270 0.035 0.000 0.438 9 P HA 0.030 nan 4.420 nan 0.000 0.252 9 P C -1.843 175.456 177.300 -0.002 0.000 1.727 9 P CA -0.332 62.766 63.100 -0.003 0.000 1.134 9 P CB -0.416 31.275 31.700 -0.014 0.000 1.876 10 L N 3.380 124.606 121.223 0.004 0.000 2.326 10 L HA 0.559 nan 4.340 nan 0.000 0.278 10 L C -0.692 176.181 176.870 0.005 0.000 1.092 10 L CA -0.444 54.398 54.840 0.003 0.000 0.810 10 L CB 0.266 42.328 42.059 0.006 0.000 1.153 10 L HN -0.325 7.880 8.230 0.010 0.031 0.439 11 V N 5.213 125.129 119.914 0.003 0.000 2.925 11 V HA 0.330 nan 4.120 nan 0.000 0.311 11 V C -1.395 174.703 176.094 0.006 0.000 1.104 11 V CA -1.369 60.934 62.300 0.005 0.000 0.954 11 V CB 5.177 37.000 31.823 0.001 0.000 1.022 11 V HN 0.788 8.978 8.190 0.000 0.000 0.427 12 T N 7.803 122.363 114.554 0.010 0.000 2.856 12 T HA 0.763 nan 4.350 nan 0.000 0.292 12 T C -1.041 173.665 174.700 0.010 0.000 0.980 12 T CA 0.235 62.340 62.100 0.008 0.000 1.091 12 T CB -0.127 68.746 68.868 0.010 0.000 0.936 12 T HN 0.074 8.323 8.240 0.015 0.000 0.503 13 I N -0.561 120.011 120.570 0.004 0.000 3.002 13 I HA 1.064 nan 4.170 nan 0.000 0.310 13 I C -2.611 173.505 176.117 -0.002 0.000 1.087 13 I CA -2.559 58.743 61.300 0.004 0.000 1.017 13 I CB 3.694 41.694 38.000 -0.001 0.000 1.226 13 I HN 1.017 9.118 8.210 -0.000 0.109 0.443 14 K N 2.371 122.769 120.400 -0.003 0.000 2.535 14 K HA 0.648 nan 4.320 nan 0.000 0.253 14 K C -2.287 174.303 176.600 -0.016 0.000 0.953 14 K CA -0.776 55.505 56.287 -0.009 0.000 0.863 14 K CB 2.805 35.301 32.500 -0.005 0.000 1.111 14 K HN 0.281 8.532 8.250 0.002 0.000 0.431 15 I N 5.815 126.368 120.570 -0.028 0.000 2.465 15 I HA 0.421 nan 4.170 nan 0.000 0.291 15 I C -0.770 175.317 176.117 -0.051 0.000 1.014 15 I CA -1.626 59.649 61.300 -0.042 0.000 1.093 15 I CB 2.793 40.760 38.000 -0.055 0.000 1.267 15 I HN 0.867 8.974 8.210 -0.029 0.085 0.431 16 G N 8.772 117.541 108.800 -0.052 0.000 2.258 16 G HA2 -0.460 nan 3.960 nan 0.000 0.274 16 G HA3 -0.460 nan 3.960 nan 0.000 0.274 16 G C 0.146 175.026 174.900 -0.033 0.000 1.021 16 G CA 0.991 46.060 45.100 -0.050 0.000 0.798 16 G HN 1.062 9.324 8.290 -0.047 0.000 0.507 17 G N -3.062 105.723 108.800 -0.025 0.000 2.205 17 G HA2 -0.498 nan 3.960 nan 0.000 0.261 17 G HA3 -0.498 nan 3.960 nan 0.000 0.261 17 G C -0.144 174.745 174.900 -0.018 0.000 0.980 17 G CA -0.006 45.084 45.100 -0.018 0.000 0.632 17 G HN 0.180 8.441 8.290 -0.024 0.015 0.533 18 Q N 0.508 120.293 119.800 -0.025 0.000 2.257 18 Q HA 0.227 nan 4.340 nan 0.000 0.255 18 Q C -1.074 174.914 176.000 -0.021 0.000 0.920 18 Q CA -1.080 54.709 55.803 -0.024 0.000 0.927 18 Q CB 1.674 30.393 28.738 -0.033 0.000 1.229 18 Q HN 0.103 8.129 8.270 -0.031 0.226 0.433 19 L N 3.336 124.549 121.223 -0.016 0.000 2.312 19 L HA 0.506 nan 4.340 nan 0.000 0.281 19 L C -0.444 176.417 176.870 -0.014 0.000 1.070 19 L CA -0.300 54.533 54.840 -0.012 0.000 0.805 19 L CB 0.622 42.677 42.059 -0.007 0.000 1.174 19 L HN 0.286 8.508 8.230 -0.014 0.000 0.434 20 K N 0.761 121.153 120.400 -0.013 0.000 2.469 20 K HA 0.439 nan 4.320 nan 0.000 0.268 20 K C -2.394 174.201 176.600 -0.009 0.000 1.027 20 K CA -2.216 54.063 56.287 -0.013 0.000 0.893 20 K CB 3.652 36.140 32.500 -0.020 0.000 1.460 20 K HN 0.760 9.004 8.250 -0.011 0.000 0.449 21 E N -0.569 119.625 120.200 -0.008 0.000 2.191 21 E HA 0.666 nan 4.350 nan 0.000 0.274 21 E C -1.733 174.862 176.600 -0.007 0.000 0.948 21 E CA -1.512 54.885 56.400 -0.005 0.000 0.802 21 E CB 2.238 31.936 29.700 -0.003 0.000 1.137 21 E HN 0.298 8.652 8.360 -0.010 0.000 0.397 22 A N 3.475 126.292 122.820 -0.006 0.000 2.539 22 A HA 0.701 nan 4.320 nan 0.000 0.296 22 A C -2.755 174.824 177.584 -0.007 0.000 1.073 22 A CA -1.301 50.731 52.037 -0.008 0.000 0.700 22 A CB 3.856 22.851 19.000 -0.009 0.000 1.296 22 A HN 0.903 9.051 8.150 -0.003 0.000 0.405 23 L N 0.030 121.247 121.223 -0.010 0.000 2.282 23 L HA 0.727 nan 4.340 nan 0.000 0.288 23 L C -1.736 175.126 176.870 -0.013 0.000 1.033 23 L CA -1.504 53.329 54.840 -0.011 0.000 0.807 23 L CB 2.833 44.884 42.059 -0.013 0.000 1.209 23 L HN 0.498 8.722 8.230 -0.011 0.000 0.423 24 L N 7.309 128.524 121.223 -0.015 0.000 2.385 24 L HA 0.225 nan 4.340 nan 0.000 0.281 24 L C -0.944 175.915 176.870 -0.019 0.000 1.106 24 L CA -0.203 54.626 54.840 -0.018 0.000 0.856 24 L CB -1.022 41.024 42.059 -0.021 0.000 1.186 24 L HN 0.056 8.278 8.230 -0.014 0.000 0.453 25 D N 5.337 125.726 120.400 -0.018 0.000 2.471 25 D HA 0.231 nan 4.640 nan 0.000 0.245 25 D C 0.560 176.850 176.300 -0.018 0.000 1.116 25 D CA -1.066 52.922 54.000 -0.020 0.000 0.853 25 D CB 2.696 43.484 40.800 -0.020 0.000 1.123 25 D HN 0.182 8.543 8.370 -0.016 0.000 0.540 26 T N 1.162 115.705 114.554 -0.018 0.000 3.118 26 T HA 0.101 nan 4.350 nan 0.000 0.260 26 T C 0.761 175.454 174.700 -0.013 0.000 1.139 26 T CA 0.730 62.823 62.100 -0.013 0.000 1.085 26 T CB -0.414 68.449 68.868 -0.008 0.000 0.934 26 T HN 0.490 8.718 8.240 -0.020 0.000 0.518 27 G N 0.969 109.758 108.800 -0.019 0.000 3.189 27 G HA2 0.120 nan 3.960 nan 0.000 0.225 27 G HA3 0.120 nan 3.960 nan 0.000 0.225 27 G C -1.644 173.242 174.900 -0.023 0.000 1.159 27 G CA -0.514 44.573 45.100 -0.021 0.000 0.763 27 G HN -0.277 8.257 8.290 -0.022 -0.257 0.549 28 A N 0.243 123.051 122.820 -0.019 0.000 2.304 28 A HA 0.336 nan 4.320 nan 0.000 0.323 28 A C -0.685 176.892 177.584 -0.011 0.000 1.195 28 A CA -1.389 50.637 52.037 -0.018 0.000 0.826 28 A CB 1.598 20.588 19.000 -0.018 0.000 1.184 28 A HN -0.747 7.328 8.150 -0.017 0.065 0.496 29 D N 2.847 123.242 120.400 -0.008 0.000 2.162 29 D HA -0.159 nan 4.640 nan 0.000 0.203 29 D C -0.285 176.019 176.300 0.006 0.000 0.967 29 D CA 2.335 56.335 54.000 0.000 0.000 0.840 29 D CB 0.332 41.134 40.800 0.004 0.000 0.972 29 D HN 0.592 8.954 8.370 -0.013 0.000 0.482 30 D N -3.968 116.435 120.400 0.006 0.000 2.553 30 D HA 0.172 nan 4.640 nan 0.000 0.249 30 D C -0.722 175.584 176.300 0.009 0.000 1.062 30 D CA -1.002 53.005 54.000 0.013 0.000 1.085 30 D CB 2.738 43.551 40.800 0.021 0.000 1.350 30 D HN -0.524 7.817 8.370 -0.000 0.029 0.575 31 T N 1.488 116.052 114.554 0.016 0.000 2.772 31 T HA 0.212 nan 4.350 nan 0.000 0.288 31 T C -2.038 172.672 174.700 0.016 0.000 0.994 31 T CA -0.084 62.024 62.100 0.012 0.000 0.951 31 T CB 1.050 69.926 68.868 0.015 0.000 0.933 31 T HN 0.288 8.543 8.240 0.025 0.000 0.447 32 V N 8.266 128.184 119.914 0.006 0.000 2.448 32 V HA 0.954 nan 4.120 nan 0.000 0.295 32 V C -2.359 173.731 176.094 -0.006 0.000 1.025 32 V CA -2.121 60.182 62.300 0.005 0.000 0.859 32 V CB 2.620 34.444 31.823 0.002 0.000 0.988 32 V HN 0.145 8.335 8.190 -0.000 0.000 0.431 33 I N 7.914 128.477 120.570 -0.010 0.000 2.530 33 I HA 0.700 nan 4.170 nan 0.000 0.297 33 I C -0.949 175.151 176.117 -0.029 0.000 1.011 33 I CA -2.729 58.556 61.300 -0.024 0.000 1.107 33 I CB 2.681 40.658 38.000 -0.038 0.000 1.285 33 I HN 1.101 9.310 8.210 -0.002 0.000 0.436 34 E N 5.983 126.164 120.200 -0.031 0.000 2.438 34 E HA -0.186 nan 4.350 nan 0.000 0.261 34 E C -0.603 175.970 176.600 -0.045 0.000 1.103 34 E CA 0.326 56.706 56.400 -0.033 0.000 0.959 34 E CB 0.276 29.958 29.700 -0.029 0.000 0.958 34 E HN 0.276 8.995 8.360 -0.029 -0.376 0.447 35 E N 0.899 121.072 120.200 -0.045 0.000 2.652 35 E HA -0.184 nan 4.350 nan 0.000 0.255 35 E C -0.879 175.684 176.600 -0.061 0.000 0.952 35 E CA 1.431 57.796 56.400 -0.058 0.000 0.947 35 E CB 0.342 30.011 29.700 -0.052 0.000 0.912 35 E HN 0.196 8.534 8.360 -0.038 0.000 0.489 36 M N -0.564 118.987 119.600 -0.081 0.000 2.833 36 M HA 0.234 nan 4.480 nan 0.000 0.270 36 M C -1.692 174.548 176.300 -0.100 0.000 1.209 36 M CA -0.913 54.338 55.300 -0.082 0.000 0.826 36 M CB 3.529 36.077 32.600 -0.087 0.000 1.657 36 M HN -0.468 7.765 8.290 -0.094 0.000 0.492 37 S N 1.171 116.824 115.700 -0.079 0.000 2.475 37 S HA 0.453 nan 4.470 nan 0.000 0.281 37 S C -0.448 174.087 174.600 -0.108 0.000 1.198 37 S CA 0.112 58.274 58.200 -0.063 0.000 1.063 37 S CB 0.019 63.206 63.200 -0.022 0.000 0.972 37 S HN 0.106 8.378 8.310 -0.064 0.000 0.486 38 L N 5.757 126.889 121.223 -0.152 0.000 2.409 38 L HA 0.455 nan 4.340 nan 0.000 0.272 38 L C -2.379 174.455 176.870 -0.060 0.000 0.980 38 L CA -2.673 52.008 54.840 -0.265 0.000 0.826 38 L CB 2.966 44.541 42.059 -0.807 0.000 1.268 38 L HN 0.415 8.597 8.230 -0.081 0.000 0.407 39 P HA 0.080 nan 4.420 nan 0.000 0.271 39 P C -0.919 176.496 177.300 0.190 0.000 1.216 39 P CA 0.145 63.300 63.100 0.091 0.000 0.771 39 P CB 0.412 32.141 31.700 0.048 0.000 0.864 40 G N 1.868 110.823 108.800 0.258 0.000 2.355 40 G HA2 -0.098 nan 3.960 nan 0.000 0.619 40 G HA3 -0.098 nan 3.960 nan 0.000 0.619 40 G C -1.775 173.319 174.900 0.323 0.000 1.337 40 G CA -0.745 44.532 45.100 0.295 0.000 0.993 40 G HN -0.187 8.237 8.290 0.223 0.000 0.599 41 R N -0.574 120.028 120.500 0.170 0.000 2.500 41 R HA 0.245 nan 4.340 nan 0.000 0.275 41 R C -1.446 174.831 176.300 -0.038 0.000 1.051 41 R CA -0.626 55.469 56.100 -0.007 0.000 1.088 41 R CB 1.201 31.466 30.300 -0.059 0.000 1.063 41 R HN 0.132 8.496 8.270 0.157 0.000 0.511 42 W N -0.760 120.368 121.300 -0.287 0.000 3.425 42 W HA 0.311 nan 4.660 nan 0.000 0.318 42 W C -1.895 174.457 176.519 -0.278 0.000 1.201 42 W CA -1.748 55.287 57.345 -0.517 0.000 1.212 42 W CB 1.263 30.054 29.460 -1.115 0.000 1.355 42 W HN -0.024 7.747 8.180 -0.682 0.000 0.515 43 E N 1.583 121.790 120.200 0.011 0.000 2.171 43 E HA 0.486 nan 4.350 nan 0.000 0.271 43 E C -1.779 174.932 176.600 0.185 0.000 0.916 43 E CA -3.396 52.998 56.400 -0.011 0.000 0.774 43 E CB 1.024 30.702 29.700 -0.036 0.000 1.128 43 E HN 0.071 8.448 8.360 0.029 0.000 0.403 44 P HA 0.075 nan 4.420 nan 0.000 0.267 44 P C -1.291 176.083 177.300 0.124 0.000 1.209 44 P CA 0.080 63.325 63.100 0.242 0.000 0.763 44 P CB 0.218 32.055 31.700 0.227 0.000 0.816 45 K N 3.242 123.710 120.400 0.113 0.000 2.439 45 K HA 0.442 nan 4.320 nan 0.000 0.260 45 K C -2.010 174.643 176.600 0.089 0.000 1.032 45 K CA -1.818 54.520 56.287 0.085 0.000 0.882 45 K CB 4.406 36.954 32.500 0.080 0.000 1.420 45 K HN 0.662 8.986 8.250 0.123 0.000 0.455 46 M N 1.345 121.006 119.600 0.102 0.000 2.393 46 M HA 0.710 nan 4.480 nan 0.000 0.299 46 M C -1.677 174.754 176.300 0.217 0.000 1.103 46 M CA -1.031 54.361 55.300 0.154 0.000 0.910 46 M CB 2.656 35.334 32.600 0.131 0.000 1.659 46 M HN -0.144 8.203 8.290 0.095 0.000 0.445 47 I N -1.075 119.628 120.570 0.223 0.000 2.934 47 I HA 0.653 nan 4.170 nan 0.000 0.306 47 I C -2.862 173.232 176.117 -0.038 0.000 1.110 47 I CA -2.559 58.821 61.300 0.132 0.000 1.019 47 I CB 4.113 42.137 38.000 0.040 0.000 1.227 47 I HN 0.599 8.928 8.210 0.198 0.000 0.434 48 G N -0.169 108.401 108.800 -0.383 0.000 2.569 48 G HA2 0.754 nan 3.960 nan 0.000 0.300 48 G HA3 0.754 nan 3.960 nan 0.000 0.300 48 G C -1.528 173.104 174.900 -0.446 0.000 1.269 48 G CA -1.002 43.581 45.100 -0.862 0.000 0.959 48 G HN 0.243 8.394 8.290 -0.232 0.000 0.478 49 G N -1.518 107.059 108.800 -0.373 0.000 2.815 49 G HA2 0.394 nan 3.960 nan 0.000 0.305 49 G HA3 0.394 nan 3.960 nan 0.000 0.305 49 G C 0.347 175.145 174.900 -0.170 0.000 1.277 49 G CA -0.209 44.766 45.100 -0.208 0.000 0.795 49 G HN 0.014 7.940 8.290 -0.422 0.112 0.528 50 I N -0.108 120.398 120.570 -0.107 0.000 2.087 50 I HA -0.255 nan 4.170 nan 0.000 0.240 50 I C 1.551 177.626 176.117 -0.070 0.000 1.054 50 I CA 2.361 63.615 61.300 -0.077 0.000 1.311 50 I CB -0.125 37.843 38.000 -0.053 0.000 1.024 50 I HN 0.192 8.345 8.210 -0.095 0.000 0.402 51 G N -4.094 104.669 108.800 -0.062 0.000 2.534 51 G HA2 -0.048 nan 3.960 nan 0.000 0.217 51 G HA3 -0.048 nan 3.960 nan 0.000 0.217 51 G C -0.693 174.185 174.900 -0.036 0.000 1.128 51 G CA -0.487 44.590 45.100 -0.039 0.000 0.784 51 G HN 0.184 8.435 8.290 -0.064 0.000 0.542 52 G N -1.260 107.486 108.800 -0.090 0.000 2.347 52 G HA2 -0.064 nan 3.960 nan 0.000 0.224 52 G HA3 -0.064 nan 3.960 nan 0.000 0.224 52 G C -2.554 172.213 174.900 -0.222 0.000 1.318 52 G CA -0.603 44.449 45.100 -0.081 0.000 1.016 52 G HN -0.617 7.457 8.290 -0.135 0.135 0.469 53 F N 1.558 121.510 119.950 0.003 0.000 2.421 53 F HA 0.695 nan 4.527 nan 0.000 0.337 53 F C -0.077 175.726 175.800 0.004 0.000 1.105 53 F CA -0.432 57.571 58.000 0.004 0.000 1.049 53 F CB 1.954 40.958 39.000 0.006 0.000 1.139 53 F HN -0.029 8.460 8.300 0.315 0.000 0.479 54 I N -1.321 119.348 120.570 0.165 0.000 2.785 54 I HA 0.516 nan 4.170 nan 0.000 0.302 54 I C -1.887 174.294 176.117 0.107 0.000 1.069 54 I CA -1.777 59.584 61.300 0.102 0.000 1.045 54 I CB 3.945 41.970 38.000 0.041 0.000 1.236 54 I HN 0.955 9.252 8.210 0.144 0.000 0.429 55 K N 4.232 124.678 120.400 0.075 0.000 2.234 55 K HA 0.356 nan 4.320 nan 0.000 0.282 55 K C -0.759 175.864 176.600 0.038 0.000 1.039 55 K CA 0.037 56.362 56.287 0.064 0.000 0.928 55 K CB 0.381 32.911 32.500 0.051 0.000 1.039 55 K HN 0.089 8.375 8.250 0.061 0.000 0.470 56 V N -1.119 118.821 119.914 0.043 0.000 3.102 56 V HA 0.739 nan 4.120 nan 0.000 0.312 56 V C -1.797 174.302 176.094 0.009 0.000 1.135 56 V CA -3.366 58.944 62.300 0.016 0.000 1.022 56 V CB 4.293 36.137 31.823 0.035 0.000 1.056 56 V HN 0.986 9.101 8.190 0.064 0.113 0.436 57 R N -0.913 119.550 120.500 -0.061 0.000 2.312 57 R HA 0.481 nan 4.340 nan 0.000 0.311 57 R C -1.603 174.700 176.300 0.007 0.000 1.004 57 R CA -1.397 54.624 56.100 -0.132 0.000 0.902 57 R CB 1.708 31.631 30.300 -0.629 0.000 1.073 57 R HN 0.500 8.733 8.270 -0.061 0.000 0.457 58 Q N 4.256 124.091 119.800 0.059 0.000 2.340 58 Q HA 0.442 nan 4.340 nan 0.000 0.259 58 Q C -1.437 174.545 176.000 -0.029 0.000 0.964 58 Q CA -1.119 54.721 55.803 0.061 0.000 0.900 58 Q CB 2.503 31.287 28.738 0.077 0.000 1.228 58 Q HN 0.576 8.835 8.270 0.173 0.115 0.449 59 Y N 7.248 127.622 120.300 0.123 0.000 2.341 59 Y HA 0.195 nan 4.550 nan 0.000 0.337 59 Y C -1.413 174.533 175.900 0.077 0.000 1.014 59 Y CA -0.844 57.327 58.100 0.118 0.000 1.111 59 Y CB 2.000 40.512 38.460 0.088 0.000 1.194 59 Y HN 0.551 9.039 8.280 0.347 0.000 0.462 60 D N 1.917 122.436 120.400 0.199 0.000 2.326 60 D HA 0.168 nan 4.640 nan 0.000 0.251 60 D C -0.276 176.095 176.300 0.119 0.000 1.023 60 D CA -0.820 53.256 54.000 0.127 0.000 0.966 60 D CB 1.300 42.148 40.800 0.081 0.000 1.156 60 D HN 0.097 8.584 8.370 0.196 0.000 0.494 61 Q N -2.866 116.983 119.800 0.083 0.000 2.388 61 Q HA -0.383 nan 4.340 nan 0.000 0.346 61 Q C -0.543 175.497 176.000 0.067 0.000 1.319 61 Q CA 0.880 56.722 55.803 0.065 0.000 1.023 61 Q CB -1.930 26.839 28.738 0.052 0.000 1.247 61 Q HN 0.462 8.776 8.270 0.074 0.000 0.411 62 I N -0.343 120.268 120.570 0.068 0.000 2.440 62 I HA 0.044 nan 4.170 nan 0.000 0.294 62 I C -0.681 175.452 176.117 0.026 0.000 0.995 62 I CA -2.286 59.041 61.300 0.046 0.000 1.306 62 I CB 1.070 39.089 38.000 0.031 0.000 1.407 62 I HN 0.340 8.485 8.210 0.074 0.110 0.501 63 I N 5.425 126.004 120.570 0.016 0.000 2.441 63 I HA 0.328 nan 4.170 nan 0.000 0.287 63 I C -1.438 174.680 176.117 0.003 0.000 1.049 63 I CA 0.016 61.323 61.300 0.011 0.000 1.381 63 I CB 0.280 38.285 38.000 0.008 0.000 1.409 63 I HN 0.385 8.604 8.210 0.014 0.000 0.523 64 I N 6.695 127.270 120.570 0.008 0.000 2.644 64 I HA 0.391 nan 4.170 nan 0.000 0.291 64 I C -2.862 173.265 176.117 0.016 0.000 1.180 64 I CA -1.176 60.127 61.300 0.005 0.000 1.040 64 I CB 4.129 42.130 38.000 0.002 0.000 1.255 64 I HN 0.762 8.981 8.210 0.014 0.000 0.422 65 E N 8.700 128.909 120.200 0.014 0.000 2.133 65 E HA 0.580 nan 4.350 nan 0.000 0.274 65 E C -1.450 175.171 176.600 0.035 0.000 0.930 65 E CA -1.708 54.708 56.400 0.027 0.000 0.770 65 E CB 2.392 32.102 29.700 0.016 0.000 1.104 65 E HN -0.096 8.267 8.360 0.006 0.000 0.403 66 I N 6.119 126.724 120.570 0.058 0.000 2.359 66 I HA 0.235 nan 4.170 nan 0.000 0.284 66 I C -0.876 175.294 176.117 0.088 0.000 1.018 66 I CA -0.996 60.336 61.300 0.052 0.000 1.173 66 I CB 0.371 38.391 38.000 0.033 0.000 1.326 66 I HN 0.897 9.059 8.210 0.080 0.095 0.462 67 A N 8.391 131.253 122.820 0.070 0.000 2.783 67 A HA -0.382 nan 4.320 nan 0.000 0.292 67 A C 0.538 178.229 177.584 0.177 0.000 1.495 67 A CA 1.324 53.418 52.037 0.095 0.000 0.787 67 A CB -2.163 16.877 19.000 0.067 0.000 1.017 67 A HN 0.959 9.136 8.150 0.045 0.000 0.516 68 G N -5.106 103.762 108.800 0.112 0.000 2.268 68 G HA2 -0.416 nan 3.960 nan 0.000 0.240 68 G HA3 -0.416 nan 3.960 nan 0.000 0.240 68 G C -0.252 174.632 174.900 -0.026 0.000 1.010 68 G CA 0.304 45.430 45.100 0.043 0.000 0.618 68 G HN 0.363 8.690 8.290 0.076 0.008 0.516 69 H N 2.489 121.559 119.070 0.000 0.000 2.502 69 H HA 0.146 nan 4.556 nan 0.000 0.327 69 H C -1.323 174.006 175.328 0.001 0.000 1.099 69 H CA -0.029 56.020 56.048 0.001 0.000 1.323 69 H CB 1.008 30.770 29.762 0.001 0.000 1.450 69 H HN 0.008 8.308 8.280 0.357 0.194 0.502 70 K N 4.182 124.621 120.400 0.066 0.000 2.098 70 K HA 0.581 nan 4.320 nan 0.000 0.258 70 K C -1.507 175.125 176.600 0.054 0.000 0.973 70 K CA -1.181 55.134 56.287 0.046 0.000 0.898 70 K CB 1.626 34.134 32.500 0.014 0.000 1.057 70 K HN 0.325 8.588 8.250 0.022 0.000 0.447 71 A N 2.607 125.451 122.820 0.039 0.000 2.594 71 A HA 0.631 nan 4.320 nan 0.000 0.295 71 A C -2.401 175.199 177.584 0.027 0.000 1.071 71 A CA -0.703 51.355 52.037 0.035 0.000 0.685 71 A CB 3.868 22.889 19.000 0.035 0.000 1.285 71 A HN 0.769 8.938 8.150 0.032 0.000 0.405 72 I N -0.221 120.366 120.570 0.027 0.000 2.503 72 I HA 0.526 nan 4.170 nan 0.000 0.282 72 I C -0.927 175.209 176.117 0.031 0.000 1.059 72 I CA -0.607 60.709 61.300 0.027 0.000 1.081 72 I CB 1.401 39.416 38.000 0.025 0.000 1.210 72 I HN 0.276 8.831 8.210 0.027 -0.329 0.450 73 G N 5.393 114.215 108.800 0.037 0.000 2.494 73 G HA2 0.093 nan 3.960 nan 0.000 0.308 73 G HA3 0.093 nan 3.960 nan 0.000 0.308 73 G C -2.671 172.263 174.900 0.056 0.000 1.263 73 G CA 0.405 45.531 45.100 0.042 0.000 0.840 73 G HN 0.342 8.654 8.290 0.037 0.000 0.479 74 T N 1.622 116.211 114.554 0.059 0.000 2.919 74 T HA 0.271 nan 4.350 nan 0.000 0.302 74 T C -0.514 174.232 174.700 0.077 0.000 1.031 74 T CA 1.265 63.413 62.100 0.079 0.000 1.127 74 T CB 0.245 69.156 68.868 0.072 0.000 0.952 74 T HN -0.134 8.136 8.240 0.050 0.000 0.540 75 V N 6.658 126.638 119.914 0.111 0.000 2.623 75 V HA 0.435 nan 4.120 nan 0.000 0.304 75 V C -1.648 174.537 176.094 0.152 0.000 1.054 75 V CA -0.340 62.015 62.300 0.091 0.000 0.882 75 V CB 3.033 34.881 31.823 0.041 0.000 1.002 75 V HN 0.766 9.052 8.190 0.160 0.000 0.424 76 L N 6.430 127.716 121.223 0.105 0.000 2.309 76 L HA 0.761 nan 4.340 nan 0.000 0.282 76 L C -1.408 175.512 176.870 0.082 0.000 1.036 76 L CA -0.893 54.015 54.840 0.112 0.000 0.806 76 L CB 1.590 43.690 42.059 0.069 0.000 1.220 76 L HN 0.932 9.202 8.230 0.068 0.000 0.429 77 V N 1.617 121.585 119.914 0.091 0.000 2.487 77 V HA 0.787 nan 4.120 nan 0.000 0.298 77 V C -1.021 175.061 176.094 -0.020 0.000 1.028 77 V CA -1.539 60.774 62.300 0.022 0.000 0.860 77 V CB 1.646 33.479 31.823 0.017 0.000 0.991 77 V HN 0.488 8.752 8.190 0.124 0.000 0.427 78 G N 4.209 112.992 108.800 -0.027 0.000 2.427 78 G HA2 0.436 nan 3.960 nan 0.000 0.306 78 G HA3 0.436 nan 3.960 nan 0.000 0.306 78 G C -3.662 171.223 174.900 -0.025 0.000 1.280 78 G CA 0.805 45.886 45.100 -0.032 0.000 0.837 78 G HN 0.790 9.065 8.290 -0.024 0.000 0.482 79 P HA 0.132 nan 4.420 nan 0.000 0.226 79 P C -1.497 175.796 177.300 -0.012 0.000 1.783 79 P CA -0.888 62.204 63.100 -0.014 0.000 0.980 79 P CB -1.623 30.072 31.700 -0.008 0.000 1.967 80 T N 2.545 117.090 114.554 -0.015 0.000 2.889 80 T HA 0.339 nan 4.350 nan 0.000 0.291 80 T C -0.132 174.559 174.700 -0.015 0.000 0.995 80 T CA -3.312 58.779 62.100 -0.016 0.000 1.092 80 T CB 0.868 69.726 68.868 -0.016 0.000 0.954 80 T HN -0.482 7.694 8.240 -0.017 0.054 0.506 81 P HA 0.022 nan 4.420 nan 0.000 0.221 81 P C -1.704 175.588 177.300 -0.014 0.000 1.150 81 P CA 0.996 64.087 63.100 -0.014 0.000 0.800 81 P CB 0.341 32.032 31.700 -0.014 0.000 0.787 82 V N -1.442 118.463 119.914 -0.015 0.000 3.049 82 V HA 0.130 nan 4.120 nan 0.000 0.309 82 V C -2.147 173.937 176.094 -0.016 0.000 1.148 82 V CA -1.968 60.323 62.300 -0.015 0.000 0.990 82 V CB 3.897 35.712 31.823 -0.013 0.000 1.039 82 V HN -0.686 7.473 8.190 -0.017 0.020 0.430 83 N N 3.402 122.093 118.700 -0.015 0.000 2.470 83 N HA 0.411 nan 4.740 nan 0.000 0.268 83 N C -1.149 174.353 175.510 -0.014 0.000 1.136 83 N CA 0.768 53.809 53.050 -0.016 0.000 0.961 83 N CB 0.360 38.838 38.487 -0.016 0.000 1.067 83 N HN 0.344 8.715 8.380 -0.014 0.000 0.468 84 I N 4.121 124.683 120.570 -0.013 0.000 2.465 84 I HA 0.511 nan 4.170 nan 0.000 0.291 84 I C -1.290 174.822 176.117 -0.009 0.000 1.014 84 I CA -0.809 60.483 61.300 -0.012 0.000 1.093 84 I CB 3.511 41.502 38.000 -0.015 0.000 1.267 84 I HN 0.920 9.123 8.210 -0.013 0.000 0.431 85 I N 6.741 127.306 120.570 -0.009 0.000 2.307 85 I HA 0.377 nan 4.170 nan 0.000 0.289 85 I C -0.455 175.658 176.117 -0.007 0.000 1.021 85 I CA -2.962 58.334 61.300 -0.006 0.000 1.224 85 I CB -1.208 36.788 38.000 -0.008 0.000 1.376 85 I HN 0.556 8.760 8.210 -0.011 0.000 0.470 86 G N 5.252 114.050 108.800 -0.003 0.000 2.525 86 G HA2 0.441 nan 3.960 nan 0.000 0.287 86 G HA3 0.441 nan 3.960 nan 0.000 0.287 86 G C 0.359 175.258 174.900 -0.002 0.000 1.350 86 G CA -1.335 43.763 45.100 -0.004 0.000 1.039 86 G HN 0.602 8.892 8.290 0.001 0.000 0.513 87 R N 0.011 120.510 120.500 -0.002 0.000 2.148 87 R HA -0.400 nan 4.340 nan 0.000 0.227 87 R C 2.571 178.873 176.300 0.004 0.000 1.103 87 R CA 3.971 60.071 56.100 -0.001 0.000 0.983 87 R CB -0.093 30.206 30.300 -0.000 0.000 0.874 87 R HN 0.331 8.599 8.270 -0.002 0.000 0.451 88 N N -0.579 118.126 118.700 0.008 0.000 2.149 88 N HA -0.269 nan 4.740 nan 0.000 0.188 88 N C 1.400 176.918 175.510 0.013 0.000 1.019 88 N CA 3.091 56.148 53.050 0.013 0.000 0.857 88 N CB -0.727 37.771 38.487 0.019 0.000 0.997 88 N HN -0.146 8.220 8.380 0.008 0.020 0.426 89 L N -1.824 119.406 121.223 0.011 0.000 2.298 89 L HA 0.027 nan 4.340 nan 0.000 0.209 89 L C 1.676 178.549 176.870 0.004 0.000 1.084 89 L CA 1.548 56.394 54.840 0.011 0.000 0.816 89 L CB 0.254 42.320 42.059 0.011 0.000 0.967 89 L HN -0.918 7.311 8.230 0.009 0.006 0.460 90 L N -1.539 119.682 121.223 -0.004 0.000 2.131 90 L HA -0.420 nan 4.340 nan 0.000 0.210 90 L C 1.933 178.796 176.870 -0.013 0.000 1.092 90 L CA 3.453 58.284 54.840 -0.015 0.000 0.759 90 L CB -0.596 41.452 42.059 -0.017 0.000 0.903 90 L HN 0.128 8.357 8.230 -0.002 0.000 0.435 91 T N -3.681 110.871 114.554 -0.004 0.000 2.867 91 T HA -0.290 nan 4.350 nan 0.000 0.268 91 T C 2.825 177.527 174.700 0.004 0.000 1.057 91 T CA 3.258 65.357 62.100 -0.002 0.000 1.136 91 T CB -0.675 68.194 68.868 0.002 0.000 0.874 91 T HN -0.289 7.937 8.240 -0.001 0.014 0.466 92 Q N 1.749 121.555 119.800 0.010 0.000 2.170 92 Q HA -0.190 nan 4.340 nan 0.000 0.203 92 Q C 1.632 177.650 176.000 0.029 0.000 0.976 92 Q CA 2.521 58.336 55.803 0.021 0.000 0.858 92 Q CB -0.259 28.494 28.738 0.025 0.000 0.907 92 Q HN 0.170 8.340 8.270 0.009 0.105 0.433 93 I N -9.176 111.402 120.570 0.013 0.000 3.875 93 I HA 0.215 nan 4.170 nan 0.000 0.329 93 I C 0.300 176.399 176.117 -0.032 0.000 1.295 93 I CA -0.719 60.585 61.300 0.006 0.000 1.129 93 I CB -0.255 37.716 38.000 -0.048 0.000 1.008 93 I HN -0.743 7.372 8.210 0.000 0.095 0.413 94 G N 1.226 110.016 108.800 -0.016 0.000 2.314 94 G HA2 -0.362 nan 3.960 nan 0.000 0.292 94 G HA3 -0.362 nan 3.960 nan 0.000 0.292 94 G C -0.565 174.310 174.900 -0.041 0.000 1.059 94 G CA 0.374 45.462 45.100 -0.019 0.000 0.982 94 G HN -0.519 7.569 8.290 -0.005 0.200 0.505 95 A N -1.269 121.523 122.820 -0.048 0.000 2.310 95 A HA 0.405 nan 4.320 nan 0.000 0.299 95 A C -0.751 176.813 177.584 -0.034 0.000 1.147 95 A CA -0.029 51.977 52.037 -0.052 0.000 0.818 95 A CB 1.388 20.353 19.000 -0.057 0.000 1.096 95 A HN -0.500 7.626 8.150 -0.040 0.000 0.495 96 T N -0.292 114.243 114.554 -0.032 0.000 2.883 96 T HA 0.177 nan 4.350 nan 0.000 0.296 96 T C -1.226 173.464 174.700 -0.017 0.000 1.117 96 T CA -0.821 61.264 62.100 -0.026 0.000 1.006 96 T CB 1.588 70.435 68.868 -0.035 0.000 1.191 96 T HN 0.089 8.308 8.240 -0.035 0.000 0.508 97 L N 0.789 122.008 121.223 -0.007 0.000 2.317 97 L HA 0.322 nan 4.340 nan 0.000 0.281 97 L C -0.769 176.101 176.870 -0.001 0.000 1.024 97 L CA -0.524 54.334 54.840 0.029 0.000 0.810 97 L CB 1.186 43.291 42.059 0.077 0.000 1.240 97 L HN 0.104 8.326 8.230 -0.014 0.000 0.427 98 N N 2.699 121.415 118.700 0.026 0.000 2.229 98 N HA 0.398 nan 4.740 nan 0.000 0.298 98 N C -1.711 173.841 175.510 0.071 0.000 1.114 98 N CA -0.302 52.712 53.050 -0.060 0.000 0.776 98 N CB 2.309 40.768 38.487 -0.046 0.000 1.501 98 N HN 0.245 8.666 8.380 0.069 0.000 0.474 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 8.033 8.300 -0.445 0.000 0.574