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 2o4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 2.328 122.141 119.800 0.022 0.000 2.333 2 Q HA 0.649 4.993 4.340 0.007 0.000 0.265 2 Q C -1.134 174.880 176.000 0.024 0.000 0.989 2 Q CA -0.593 55.221 55.803 0.019 0.000 0.842 2 Q CB 1.043 29.795 28.738 0.023 0.000 1.262 2 Q HN 0.447 nan 8.270 nan 0.000 0.451 3 I N 4.032 124.611 120.570 0.015 0.000 2.339 3 I HA 0.261 4.435 4.170 0.007 0.000 0.290 3 I C 0.508 176.630 176.117 0.010 0.000 0.994 3 I CA -0.723 60.589 61.300 0.019 0.000 1.191 3 I CB 1.777 39.783 38.000 0.010 0.000 1.343 3 I HN 0.701 nan 8.210 nan 0.000 0.458 4 T N 3.759 118.332 114.554 0.033 0.000 2.828 4 T HA 0.409 4.763 4.350 0.007 0.000 0.290 4 T C 0.440 175.115 174.700 -0.042 0.000 1.019 4 T CA -0.519 61.576 62.100 -0.009 0.000 1.031 4 T CB 1.148 70.083 68.868 0.112 0.000 1.001 4 T HN 0.486 nan 8.240 nan 0.000 0.531 5 L N 0.360 121.473 121.223 -0.184 0.000 2.965 5 L HA 0.321 4.665 4.340 0.007 0.000 0.254 5 L C 1.170 177.970 176.870 -0.117 0.000 1.220 5 L CA -0.582 54.173 54.840 -0.143 0.000 1.023 5 L CB -0.241 41.715 42.059 -0.173 0.000 1.355 5 L HN 0.786 nan 8.230 nan 0.000 0.545 6 W N 1.048 122.343 121.300 -0.009 0.000 2.363 6 W HA -0.079 4.586 4.660 0.007 0.000 0.296 6 W C 1.217 177.730 176.519 -0.010 0.000 1.212 6 W CA 0.636 57.976 57.345 -0.010 0.000 1.260 6 W CB 0.259 29.715 29.460 -0.006 0.000 1.131 6 W HN 0.004 nan 8.180 nan 0.000 0.530 7 K N -0.242 120.285 120.400 0.211 0.000 2.395 7 K HA 0.389 4.713 4.320 0.007 0.000 0.245 7 K C -0.332 176.306 176.600 0.063 0.000 1.017 7 K CA -1.187 55.170 56.287 0.117 0.000 0.852 7 K CB 1.537 34.099 32.500 0.103 0.000 1.311 7 K HN -0.342 nan 8.250 nan 0.000 0.452 8 R N 2.319 122.843 120.500 0.041 0.000 2.502 8 R HA 0.020 4.364 4.340 0.007 0.000 0.292 8 R C -1.952 174.359 176.300 0.019 0.000 0.998 8 R CA -0.945 55.167 56.100 0.020 0.000 1.056 8 R CB -0.150 30.158 30.300 0.014 0.000 0.939 8 R HN 0.266 nan 8.270 nan 0.000 0.411 9 P HA 0.043 nan 4.420 nan 0.000 0.249 9 P C -0.794 176.509 177.300 0.006 0.000 1.737 9 P CA 0.227 63.332 63.100 0.008 0.000 1.128 9 P CB 0.112 31.810 31.700 -0.003 0.000 1.942 10 L N 3.464 124.693 121.223 0.011 0.000 2.275 10 L HA 0.458 4.802 4.340 0.007 0.000 0.288 10 L C 0.879 177.755 176.870 0.010 0.000 1.046 10 L CA -0.839 54.006 54.840 0.008 0.000 0.805 10 L CB 1.574 43.638 42.059 0.009 0.000 1.193 10 L HN 0.124 nan 8.230 nan 0.000 0.426 11 V N -0.551 119.367 119.914 0.007 0.000 3.126 11 V HA 0.629 4.753 4.120 0.007 0.000 0.314 11 V C -0.035 176.065 176.094 0.010 0.000 1.138 11 V CA -0.641 61.665 62.300 0.011 0.000 1.034 11 V CB 1.930 33.760 31.823 0.011 0.000 1.075 11 V HN 0.606 nan 8.190 nan 0.000 0.442 12 T N 3.770 118.333 114.554 0.014 0.000 2.806 12 T HA 0.681 5.035 4.350 0.007 0.000 0.290 12 T C -0.033 174.676 174.700 0.014 0.000 0.966 12 T CA 0.093 62.200 62.100 0.011 0.000 1.060 12 T CB 0.426 69.301 68.868 0.012 0.000 0.927 12 T HN 0.879 nan 8.240 nan 0.000 0.485 13 I N -0.053 120.522 120.570 0.008 0.000 2.910 13 I HA 0.757 4.931 4.170 0.007 0.000 0.310 13 I C -0.505 175.613 176.117 0.002 0.000 1.043 13 I CA -1.211 60.093 61.300 0.008 0.000 1.053 13 I CB 2.008 40.010 38.000 0.003 0.000 1.242 13 I HN 0.318 nan 8.210 nan 0.000 0.452 14 K N 4.586 124.988 120.400 0.002 0.000 2.463 14 K HA 0.682 5.006 4.320 0.007 0.000 0.255 14 K C -1.892 174.702 176.600 -0.009 0.000 0.942 14 K CA -0.667 55.617 56.287 -0.004 0.000 0.814 14 K CB 2.153 34.652 32.500 -0.001 0.000 1.122 14 K HN 0.837 nan 8.250 nan 0.000 0.425 15 I N 2.402 122.961 120.570 -0.019 0.000 2.644 15 I HA 0.308 4.482 4.170 0.007 0.000 0.291 15 I C 0.291 176.384 176.117 -0.040 0.000 1.180 15 I CA -0.041 61.241 61.300 -0.031 0.000 1.040 15 I CB 1.839 39.816 38.000 -0.039 0.000 1.255 15 I HN 0.880 nan 8.210 nan 0.000 0.422 16 G N 4.858 113.631 108.800 -0.044 0.000 2.390 16 G HA2 -0.145 3.819 3.960 0.007 0.000 0.299 16 G HA3 -0.145 3.819 3.960 0.007 0.000 0.299 16 G C 1.048 175.929 174.900 -0.033 0.000 1.002 16 G CA 0.696 45.768 45.100 -0.046 0.000 0.979 16 G HN 2.055 nan 8.290 nan 0.000 0.513 17 G N -2.003 106.783 108.800 -0.023 0.000 2.189 17 G HA2 -0.296 3.668 3.960 0.007 0.000 0.267 17 G HA3 -0.296 3.668 3.960 0.007 0.000 0.267 17 G C 0.322 175.212 174.900 -0.017 0.000 0.975 17 G CA 1.156 46.245 45.100 -0.017 0.000 0.644 17 G HN 1.156 nan 8.290 nan 0.000 0.537 18 Q N -0.291 119.496 119.800 -0.022 0.000 2.271 18 Q HA 0.667 5.012 4.340 0.007 0.000 0.258 18 Q C 0.212 176.202 176.000 -0.017 0.000 0.936 18 Q CA -0.641 55.150 55.803 -0.021 0.000 0.909 18 Q CB 1.712 30.433 28.738 -0.028 0.000 1.253 18 Q HN 0.353 nan 8.270 nan 0.000 0.440 19 L N 2.969 124.185 121.223 -0.012 0.000 2.290 19 L HA 0.401 4.745 4.340 0.007 0.000 0.284 19 L C -0.191 176.673 176.870 -0.010 0.000 1.078 19 L CA -0.003 54.832 54.840 -0.009 0.000 0.815 19 L CB 0.547 42.603 42.059 -0.005 0.000 1.162 19 L HN 0.452 nan 8.230 nan 0.000 0.435 20 K N 2.293 122.687 120.400 -0.009 0.000 2.477 20 K HA 0.343 4.668 4.320 0.007 0.000 0.255 20 K C -1.054 175.542 176.600 -0.006 0.000 0.952 20 K CA -0.810 55.471 56.287 -0.010 0.000 0.826 20 K CB 2.680 35.171 32.500 -0.016 0.000 1.331 20 K HN 0.439 nan 8.250 nan 0.000 0.437 21 E N 1.375 121.572 120.200 -0.005 0.000 2.283 21 E HA 0.517 4.871 4.350 0.007 0.000 0.278 21 E C -1.402 175.195 176.600 -0.004 0.000 1.027 21 E CA -0.488 55.911 56.400 -0.002 0.000 0.843 21 E CB 1.066 30.765 29.700 -0.002 0.000 1.062 21 E HN 0.602 nan 8.360 nan 0.000 0.401 22 A N 4.056 126.875 122.820 -0.002 0.000 2.539 22 A HA 0.478 4.802 4.320 0.007 0.000 0.296 22 A C -1.715 175.867 177.584 -0.004 0.000 1.073 22 A CA -0.806 51.228 52.037 -0.005 0.000 0.700 22 A CB 1.376 20.372 19.000 -0.006 0.000 1.296 22 A HN 0.572 nan 8.150 nan 0.000 0.405 23 L N 1.818 123.038 121.223 -0.006 0.000 2.265 23 L HA 0.494 4.838 4.340 0.007 0.000 0.288 23 L C -0.633 176.232 176.870 -0.010 0.000 1.058 23 L CA -0.213 54.623 54.840 -0.007 0.000 0.809 23 L CB 0.450 42.504 42.059 -0.009 0.000 1.179 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.113 126.330 121.223 -0.010 0.000 2.385 24 L HA 0.250 4.594 4.340 0.007 0.000 0.281 24 L C -0.338 176.523 176.870 -0.016 0.000 1.106 24 L CA 0.025 54.857 54.840 -0.014 0.000 0.856 24 L CB 0.188 42.237 42.059 -0.016 0.000 1.186 24 L HN 0.588 nan 8.230 nan 0.000 0.453 25 D N 2.088 122.478 120.400 -0.016 0.000 2.440 25 D HA 0.113 4.757 4.640 0.007 0.000 0.252 25 D C 1.131 177.421 176.300 -0.018 0.000 1.180 25 D CA -0.428 53.561 54.000 -0.019 0.000 0.894 25 D CB 1.523 42.311 40.800 -0.019 0.000 1.111 25 D HN 0.569 nan 8.370 nan 0.000 0.544 26 T N -0.095 114.448 114.554 -0.018 0.000 3.007 26 T HA 0.014 4.368 4.350 0.007 0.000 0.270 26 T C 1.796 176.488 174.700 -0.014 0.000 1.107 26 T CA 0.792 62.884 62.100 -0.013 0.000 1.118 26 T CB 0.023 68.885 68.868 -0.010 0.000 0.889 26 T HN 0.313 nan 8.240 nan 0.000 0.506 27 G N 1.114 109.903 108.800 -0.019 0.000 2.572 27 G HA2 0.399 4.363 3.960 0.007 0.000 0.216 27 G HA3 0.399 4.363 3.960 0.007 0.000 0.216 27 G C 0.628 175.515 174.900 -0.023 0.000 1.133 27 G CA 0.085 45.172 45.100 -0.022 0.000 0.791 27 G HN 0.826 nan 8.290 nan 0.000 0.538 28 A N 0.693 123.501 122.820 -0.021 0.000 2.362 28 A HA 0.454 4.778 4.320 0.007 0.000 0.276 28 A C 0.895 178.472 177.584 -0.013 0.000 1.153 28 A CA -0.315 51.710 52.037 -0.021 0.000 0.813 28 A CB 0.525 19.513 19.000 -0.020 0.000 1.081 28 A HN 0.089 nan 8.150 nan 0.000 0.507 29 D N 0.983 121.377 120.400 -0.011 0.000 2.117 29 D HA -0.058 4.587 4.640 0.007 0.000 0.197 29 D C -0.023 176.279 176.300 0.004 0.000 0.987 29 D CA 1.564 55.563 54.000 -0.001 0.000 0.829 29 D CB 0.183 40.984 40.800 0.003 0.000 0.961 29 D HN 0.610 nan 8.370 nan 0.000 0.460 30 D N -0.720 119.682 120.400 0.003 0.000 2.350 30 D HA 0.249 4.893 4.640 0.007 0.000 0.238 30 D C -0.371 175.934 176.300 0.008 0.000 0.989 30 D CA -0.309 53.698 54.000 0.012 0.000 0.921 30 D CB 1.550 42.361 40.800 0.019 0.000 1.297 30 D HN -0.275 nan 8.370 nan 0.000 0.490 31 T N 0.552 115.116 114.554 0.016 0.000 2.771 31 T HA 0.393 4.747 4.350 0.007 0.000 0.291 31 T C -0.405 174.306 174.700 0.018 0.000 0.954 31 T CA -0.345 61.763 62.100 0.013 0.000 1.045 31 T CB 0.773 69.650 68.868 0.016 0.000 0.917 31 T HN 0.080 nan 8.240 nan 0.000 0.484 32 V N 6.499 126.418 119.914 0.008 0.000 2.577 32 V HA 0.622 4.747 4.120 0.007 0.000 0.303 32 V C -1.241 174.852 176.094 -0.001 0.000 1.042 32 V CA -0.797 61.509 62.300 0.009 0.000 0.872 32 V CB 1.268 33.093 31.823 0.004 0.000 0.998 32 V HN 0.757 nan 8.190 nan 0.000 0.423 33 L N 5.143 126.364 121.223 -0.002 0.000 2.342 33 L HA 0.631 4.975 4.340 0.007 0.000 0.271 33 L C 0.347 177.206 176.870 -0.019 0.000 1.008 33 L CA -0.835 53.996 54.840 -0.015 0.000 0.818 33 L CB 2.052 44.095 42.059 -0.026 0.000 1.296 33 L HN 0.600 nan 8.230 nan 0.000 0.427 34 E N 1.443 121.630 120.200 -0.023 0.000 2.438 34 E HA 0.000 4.354 4.350 0.007 0.000 0.261 34 E C -0.471 176.108 176.600 -0.035 0.000 1.103 34 E CA -0.413 55.972 56.400 -0.025 0.000 0.959 34 E CB 0.452 30.139 29.700 -0.022 0.000 0.958 34 E HN 0.345 nan 8.360 nan 0.000 0.447 35 E N 1.887 122.065 120.200 -0.036 0.000 2.765 35 E HA -0.107 4.247 4.350 0.007 0.000 0.256 35 E C 0.059 176.626 176.600 -0.055 0.000 0.935 35 E CA 1.111 57.482 56.400 -0.048 0.000 0.954 35 E CB -0.075 29.599 29.700 -0.044 0.000 0.908 35 E HN 0.392 nan 8.360 nan 0.000 0.500 36 M N -0.678 118.877 119.600 -0.074 0.000 2.773 36 M HA 0.376 4.860 4.480 0.007 0.000 0.270 36 M C -0.591 175.638 176.300 -0.118 0.000 1.238 36 M CA -0.984 54.263 55.300 -0.087 0.000 0.832 36 M CB 1.932 34.474 32.600 -0.096 0.000 1.672 36 M HN 0.114 nan 8.290 nan 0.000 0.480 37 S N 0.811 116.444 115.700 -0.113 0.000 2.554 37 S HA 0.839 5.313 4.470 0.007 0.000 0.278 37 S C -1.019 173.446 174.600 -0.225 0.000 1.242 37 S CA -0.593 57.532 58.200 -0.125 0.000 1.051 37 S CB 0.592 63.760 63.200 -0.054 0.000 0.986 37 S HN 0.628 nan 8.310 nan 0.000 0.502 38 L N 4.070 125.072 121.223 -0.368 0.000 2.376 38 L HA 0.595 4.939 4.340 0.007 0.000 0.258 38 L C -2.229 174.531 176.870 -0.184 0.000 1.013 38 L CA -2.302 52.259 54.840 -0.464 0.000 0.822 38 L CB 2.444 43.873 42.059 -1.049 0.000 1.388 38 L HN 0.541 nan 8.230 nan 0.000 0.413 39 P HA 0.471 nan 4.420 nan 0.000 0.276 39 P C -0.038 177.386 177.300 0.208 0.000 1.244 39 P CA 0.147 63.295 63.100 0.079 0.000 0.801 39 P CB 1.107 32.832 31.700 0.041 0.000 1.006 40 G N 0.803 109.729 108.800 0.210 0.000 2.698 40 G HA2 -0.150 3.814 3.960 0.007 0.000 0.225 40 G HA3 -0.150 3.814 3.960 0.007 0.000 0.225 40 G C -0.768 174.285 174.900 0.255 0.000 1.345 40 G CA -0.863 44.359 45.100 0.203 0.000 0.871 40 G HN 0.691 nan 8.290 nan 0.000 0.540 41 R N -0.121 120.465 120.500 0.143 0.000 2.582 41 R HA 0.518 4.862 4.340 0.007 0.000 0.271 41 R C 0.328 176.642 176.300 0.023 0.000 1.078 41 R CA 0.510 56.624 56.100 0.025 0.000 1.127 41 R CB 0.729 30.996 30.300 -0.055 0.000 1.038 41 R HN 0.769 nan 8.270 nan 0.000 0.500 42 W N 0.887 122.036 121.300 -0.251 0.000 3.083 42 W HA 0.498 5.165 4.660 0.011 0.000 0.333 42 W C -1.377 174.985 176.519 -0.261 0.000 1.217 42 W CA -1.131 55.931 57.345 -0.471 0.000 1.170 42 W CB 0.854 29.690 29.460 -1.041 0.000 1.437 42 W HN 0.531 nan 8.180 nan 0.000 0.557 43 K N 1.559 121.988 120.400 0.048 0.000 2.385 43 K HA 0.664 4.988 4.320 0.007 0.000 0.248 43 K C -2.852 173.920 176.600 0.286 0.000 0.955 43 K CA -1.931 54.365 56.287 0.015 0.000 0.816 43 K CB 2.466 34.933 32.500 -0.055 0.000 1.250 43 K HN -0.003 nan 8.250 nan 0.000 0.434 44 P HA 0.185 nan 4.420 nan 0.000 0.278 44 P C -1.346 176.032 177.300 0.129 0.000 1.238 44 P CA -0.293 62.960 63.100 0.254 0.000 0.794 44 P CB 0.990 32.824 31.700 0.224 0.000 0.955 45 K N 1.935 122.402 120.400 0.112 0.000 2.532 45 K HA 0.540 4.864 4.320 0.007 0.000 0.265 45 K C -1.184 175.475 176.600 0.099 0.000 0.948 45 K CA -0.755 55.586 56.287 0.090 0.000 0.842 45 K CB 1.558 34.109 32.500 0.085 0.000 1.392 45 K HN 0.319 nan 8.250 nan 0.000 0.436 46 M N 4.977 124.646 119.600 0.116 0.000 2.294 46 M HA 0.429 4.913 4.480 0.007 0.000 0.335 46 M C -0.389 176.076 176.300 0.276 0.000 1.079 46 M CA -0.742 54.670 55.300 0.186 0.000 0.982 46 M CB 0.952 33.636 32.600 0.140 0.000 1.651 46 M HN 0.597 nan 8.290 nan 0.000 0.437 47 I N -0.286 120.438 120.570 0.257 0.000 2.569 47 I HA 0.927 5.102 4.170 0.007 0.000 0.296 47 I C 0.029 176.035 176.117 -0.185 0.000 1.028 47 I CA -0.792 60.578 61.300 0.117 0.000 1.082 47 I CB 2.188 40.206 38.000 0.030 0.000 1.264 47 I HN 0.633 nan 8.210 nan 0.000 0.429 48 G N 2.680 111.085 108.800 -0.658 0.000 2.389 48 G HA2 0.756 4.720 3.960 0.007 0.000 0.328 48 G HA3 0.756 4.720 3.960 0.007 0.000 0.328 48 G C -0.448 174.122 174.900 -0.551 0.000 1.133 48 G CA -0.387 43.918 45.100 -1.325 0.000 0.891 48 G HN 1.127 nan 8.290 nan 0.000 0.485 49 G N -0.219 108.323 108.800 -0.431 0.000 2.753 49 G HA2 0.435 4.400 3.960 0.007 0.000 0.303 49 G HA3 0.435 4.400 3.960 0.007 0.000 0.303 49 G C -0.851 173.947 174.900 -0.169 0.000 1.242 49 G CA -0.834 44.130 45.100 -0.227 0.000 0.810 49 G HN 0.539 nan 8.290 nan 0.000 0.515 50 I N 1.828 122.336 120.570 -0.104 0.000 2.598 50 I HA 0.324 4.498 4.170 0.007 0.000 0.284 50 I C 1.629 177.710 176.117 -0.060 0.000 1.140 50 I CA 2.134 63.393 61.300 -0.068 0.000 1.420 50 I CB 0.156 38.127 38.000 -0.048 0.000 1.387 50 I HN 1.425 nan 8.210 nan 0.000 0.553 51 G N 4.130 112.905 108.800 -0.041 0.000 2.194 51 G HA2 -0.035 3.929 3.960 0.007 0.000 0.236 51 G HA3 -0.035 3.929 3.960 0.007 0.000 0.236 51 G C 0.635 175.532 174.900 -0.006 0.000 0.987 51 G CA 0.046 45.134 45.100 -0.019 0.000 0.635 51 G HN 1.575 nan 8.290 nan 0.000 0.520 52 G N -1.087 107.690 108.800 -0.039 0.000 2.418 52 G HA2 0.286 4.250 3.960 0.007 0.000 0.206 52 G HA3 0.286 4.250 3.960 0.007 0.000 0.206 52 G C -0.390 174.449 174.900 -0.103 0.000 1.202 52 G CA -0.090 45.018 45.100 0.014 0.000 1.061 52 G HN 1.158 nan 8.290 nan 0.000 0.563 53 F N 1.099 121.051 119.950 0.004 0.000 2.458 53 F HA 0.794 5.324 4.527 0.005 0.000 0.330 53 F C 1.025 176.827 175.800 0.005 0.000 1.082 53 F CA -0.242 57.761 58.000 0.005 0.000 0.995 53 F CB 1.744 40.748 39.000 0.007 0.000 1.170 53 F HN 0.639 nan 8.300 nan 0.000 0.478 54 I N -0.592 120.074 120.570 0.160 0.000 2.785 54 I HA 0.554 4.728 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 -1.150 60.213 61.300 0.105 0.000 1.045 54 I CB 2.139 40.164 38.000 0.042 0.000 1.236 54 I HN 0.425 nan 8.210 nan 0.000 0.429 55 K N 3.987 124.434 120.400 0.079 0.000 2.201 55 K HA 0.639 4.963 4.320 0.007 0.000 0.278 55 K C -0.769 175.854 176.600 0.038 0.000 1.027 55 K CA -0.561 55.767 56.287 0.068 0.000 0.909 55 K CB 1.440 33.974 32.500 0.056 0.000 1.062 55 K HN 0.677 nan 8.250 nan 0.000 0.465 56 V N 0.856 120.794 119.914 0.041 0.000 3.126 56 V HA 0.633 4.757 4.120 0.007 0.000 0.314 56 V C -0.922 175.167 176.094 -0.010 0.000 1.138 56 V CA -1.249 61.056 62.300 0.010 0.000 1.034 56 V CB 1.799 33.640 31.823 0.030 0.000 1.075 56 V HN 0.756 nan 8.190 nan 0.000 0.442 57 R N 1.462 121.911 120.500 -0.085 0.000 2.346 57 R HA 0.492 4.836 4.340 0.007 0.000 0.311 57 R C -0.722 175.554 176.300 -0.040 0.000 0.983 57 R CA -0.465 55.532 56.100 -0.171 0.000 0.880 57 R CB 1.821 31.691 30.300 -0.716 0.000 1.100 57 R HN 0.890 nan 8.270 nan 0.000 0.453 58 Q N 3.360 123.172 119.800 0.019 0.000 2.340 58 Q HA 0.214 4.559 4.340 0.007 0.000 0.259 58 Q C -1.495 174.485 176.000 -0.035 0.000 0.964 58 Q CA -0.479 55.353 55.803 0.048 0.000 0.900 58 Q CB 0.790 29.572 28.738 0.073 0.000 1.228 58 Q HN 0.535 nan 8.270 nan 0.000 0.449 59 Y N 2.723 123.097 120.300 0.122 0.000 2.328 59 Y HA 0.286 4.836 4.550 -0.001 0.000 0.337 59 Y C -0.247 175.699 175.900 0.078 0.000 0.966 59 Y CA -0.852 57.319 58.100 0.119 0.000 1.136 59 Y CB 1.382 39.895 38.460 0.088 0.000 1.170 59 Y HN 0.590 nan 8.280 nan 0.000 0.470 60 D N 2.423 122.938 120.400 0.191 0.000 2.340 60 D HA 0.174 4.818 4.640 0.007 0.000 0.251 60 D C -0.179 176.191 176.300 0.118 0.000 1.080 60 D CA -0.277 53.799 54.000 0.126 0.000 0.971 60 D CB 0.991 41.840 40.800 0.080 0.000 1.137 60 D HN 0.592 nan 8.370 nan 0.000 0.475 61 Q N -0.504 119.345 119.800 0.082 0.000 2.478 61 Q HA -0.155 4.189 4.340 0.007 0.000 0.286 61 Q C -0.579 175.458 176.000 0.063 0.000 1.299 61 Q CA 0.363 56.204 55.803 0.064 0.000 0.826 61 Q CB -0.992 27.780 28.738 0.057 0.000 1.199 61 Q HN 0.377 nan 8.270 nan 0.000 0.451 62 I N 1.164 121.772 120.570 0.063 0.000 2.353 62 I HA 0.281 4.455 4.170 0.007 0.000 0.293 62 I C 0.320 176.452 176.117 0.026 0.000 0.992 62 I CA -0.857 60.468 61.300 0.041 0.000 1.268 62 I CB 1.179 39.200 38.000 0.035 0.000 1.387 62 I HN 0.150 nan 8.210 nan 0.000 0.478 63 L N 7.976 129.208 121.223 0.015 0.000 2.292 63 L HA 0.542 4.886 4.340 0.007 0.000 0.284 63 L C -0.553 176.320 176.870 0.005 0.000 1.065 63 L CA 0.154 55.002 54.840 0.013 0.000 0.806 63 L CB 0.937 43.003 42.059 0.012 0.000 1.175 63 L HN 0.520 nan 8.230 nan 0.000 0.431 64 I N 3.710 124.286 120.570 0.011 0.000 2.730 64 I HA 0.399 4.574 4.170 0.007 0.000 0.298 64 I C -1.027 175.101 176.117 0.020 0.000 1.089 64 I CA -0.516 60.788 61.300 0.008 0.000 1.041 64 I CB 1.740 39.744 38.000 0.006 0.000 1.235 64 I HN 0.629 nan 8.210 nan 0.000 0.423 65 E N 7.910 128.121 120.200 0.019 0.000 2.151 65 E HA 0.417 4.771 4.350 0.007 0.000 0.275 65 E C -1.596 175.028 176.600 0.040 0.000 0.936 65 E CA -0.550 55.870 56.400 0.033 0.000 0.777 65 E CB 1.404 31.117 29.700 0.021 0.000 1.108 65 E HN 0.536 nan 8.360 nan 0.000 0.401 66 I N 3.925 124.536 120.570 0.067 0.000 2.411 66 I HA 0.162 4.336 4.170 0.007 0.000 0.284 66 I C 0.010 176.194 176.117 0.112 0.000 1.012 66 I CA -0.705 60.631 61.300 0.060 0.000 1.119 66 I CB 1.187 39.205 38.000 0.031 0.000 1.261 66 I HN 0.633 nan 8.210 nan 0.000 0.448 67 C N 5.809 125.162 119.300 0.088 0.000 3.744 67 C HA -0.163 4.301 4.460 0.007 0.000 0.290 67 C C 1.723 176.820 174.990 0.179 0.000 1.385 67 C CA 0.847 59.937 59.018 0.119 0.000 2.099 67 C CB -2.505 25.309 27.740 0.123 0.000 1.359 67 C HN 1.303 nan 8.230 nan 0.000 0.629 68 G N -0.702 108.150 108.800 0.086 0.000 2.284 68 G HA2 -0.276 3.688 3.960 0.007 0.000 0.261 68 G HA3 -0.276 3.688 3.960 0.007 0.000 0.261 68 G C -0.247 174.621 174.900 -0.054 0.000 0.997 68 G CA 0.797 45.897 45.100 -0.001 0.000 0.621 68 G HN 0.893 nan 8.290 nan 0.000 0.534 69 H N 0.808 119.879 119.070 0.002 0.000 2.604 69 H HA 0.532 5.091 4.556 0.006 0.000 0.306 69 H C 0.536 175.865 175.328 0.002 0.000 1.075 69 H CA 0.059 56.108 56.048 0.002 0.000 1.357 69 H CB 1.230 30.994 29.762 0.003 0.000 1.426 69 H HN 0.400 nan 8.280 nan 0.000 0.470 70 K N 2.559 123.012 120.400 0.089 0.000 2.350 70 K HA 0.560 4.884 4.320 0.007 0.000 0.279 70 K C -0.902 175.736 176.600 0.064 0.000 1.027 70 K CA -0.437 55.884 56.287 0.056 0.000 0.969 70 K CB 0.426 32.943 32.500 0.027 0.000 0.954 70 K HN 0.709 nan 8.250 nan 0.000 0.474 71 A N 4.896 127.743 122.820 0.046 0.000 2.520 71 A HA 0.539 4.863 4.320 0.007 0.000 0.298 71 A C -1.540 176.062 177.584 0.029 0.000 1.051 71 A CA -0.896 51.163 52.037 0.037 0.000 0.690 71 A CB 1.020 20.040 19.000 0.033 0.000 1.281 71 A HN 0.843 nan 8.150 nan 0.000 0.402 72 I N 1.413 121.999 120.570 0.027 0.000 2.569 72 I HA 0.854 5.028 4.170 0.007 0.000 0.296 72 I C 0.226 176.360 176.117 0.030 0.000 1.028 72 I CA 0.388 61.705 61.300 0.028 0.000 1.082 72 I CB 2.119 40.135 38.000 0.027 0.000 1.264 72 I HN 1.251 nan 8.210 nan 0.000 0.429 73 G N 3.414 112.236 108.800 0.036 0.000 2.317 73 G HA2 0.181 4.145 3.960 0.007 0.000 0.293 73 G HA3 0.181 4.145 3.960 0.007 0.000 0.293 73 G C -1.321 173.611 174.900 0.054 0.000 1.287 73 G CA -0.696 44.428 45.100 0.040 0.000 0.850 73 G HN 0.497 nan 8.290 nan 0.000 0.515 74 T N 0.341 114.930 114.554 0.058 0.000 2.851 74 T HA 0.510 4.864 4.350 0.007 0.000 0.298 74 T C -0.122 174.627 174.700 0.081 0.000 0.977 74 T CA 0.057 62.205 62.100 0.080 0.000 1.126 74 T CB 1.198 70.109 68.868 0.071 0.000 0.916 74 T HN 0.622 nan 8.240 nan 0.000 0.529 75 V N 5.539 125.523 119.914 0.116 0.000 2.487 75 V HA 0.440 4.564 4.120 0.007 0.000 0.298 75 V C -0.136 176.055 176.094 0.162 0.000 1.028 75 V CA -0.859 61.501 62.300 0.100 0.000 0.860 75 V CB 1.536 33.390 31.823 0.053 0.000 0.991 75 V HN 0.707 nan 8.190 nan 0.000 0.427 76 L N 5.066 126.356 121.223 0.112 0.000 2.343 76 L HA 0.756 5.100 4.340 0.007 0.000 0.275 76 L C -0.678 176.245 176.870 0.088 0.000 1.056 76 L CA -0.830 54.079 54.840 0.116 0.000 0.804 76 L CB 1.826 43.927 42.059 0.070 0.000 1.203 76 L HN 0.319 nan 8.230 nan 0.000 0.440 77 V N 1.279 121.248 119.914 0.092 0.000 2.577 77 V HA 0.931 5.055 4.120 0.007 0.000 0.303 77 V C 0.202 176.292 176.094 -0.007 0.000 1.042 77 V CA -0.251 62.071 62.300 0.036 0.000 0.872 77 V CB 1.483 33.340 31.823 0.056 0.000 0.998 77 V HN 1.028 nan 8.190 nan 0.000 0.423 78 G N 4.805 113.594 108.800 -0.018 0.000 2.341 78 G HA2 0.467 4.431 3.960 0.007 0.000 0.299 78 G HA3 0.467 4.431 3.960 0.007 0.000 0.299 78 G C -3.105 171.784 174.900 -0.019 0.000 1.274 78 G CA -0.475 44.610 45.100 -0.025 0.000 0.853 78 G HN 0.384 nan 8.290 nan 0.000 0.493 79 P HA 0.181 nan 4.420 nan 0.000 0.228 79 P C 0.406 177.701 177.300 -0.009 0.000 1.748 79 P CA 0.246 63.340 63.100 -0.011 0.000 0.909 79 P CB -0.252 31.445 31.700 -0.005 0.000 1.882 80 T N 1.882 116.429 114.554 -0.011 0.000 2.919 80 T HA 0.193 4.547 4.350 0.007 0.000 0.302 80 T C -1.049 173.643 174.700 -0.013 0.000 1.031 80 T CA -1.618 60.474 62.100 -0.013 0.000 1.127 80 T CB 0.471 69.330 68.868 -0.014 0.000 0.952 80 T HN 0.073 nan 8.240 nan 0.000 0.540 81 P HA 0.154 nan 4.420 nan 0.000 0.233 81 P C 0.117 177.410 177.300 -0.012 0.000 1.167 81 P CA 0.308 63.401 63.100 -0.012 0.000 0.770 81 P CB 0.260 31.953 31.700 -0.011 0.000 0.837 82 V N -0.067 119.839 119.914 -0.013 0.000 3.087 82 V HA 0.352 4.476 4.120 0.007 0.000 0.306 82 V C -1.330 174.757 176.094 -0.013 0.000 1.187 82 V CA -1.093 61.200 62.300 -0.012 0.000 0.999 82 V CB 2.253 34.069 31.823 -0.011 0.000 1.049 82 V HN -0.196 nan 8.190 nan 0.000 0.431 83 N N 4.429 123.121 118.700 -0.012 0.000 2.468 83 N HA 0.409 5.154 4.740 0.007 0.000 0.265 83 N C -0.728 174.776 175.510 -0.011 0.000 1.199 83 N CA 0.432 53.474 53.050 -0.012 0.000 0.928 83 N CB 0.762 39.241 38.487 -0.013 0.000 1.059 83 N HN 0.576 nan 8.380 nan 0.000 0.467 84 I N 3.343 123.906 120.570 -0.010 0.000 2.418 84 I HA 0.264 4.439 4.170 0.007 0.000 0.287 84 I C -0.327 175.785 176.117 -0.008 0.000 1.008 84 I CA -0.782 60.512 61.300 -0.010 0.000 1.104 84 I CB 1.656 39.648 38.000 -0.014 0.000 1.264 84 I HN 0.156 nan 8.210 nan 0.000 0.438 85 I N 5.629 126.194 120.570 -0.008 0.000 2.312 85 I HA 0.367 4.541 4.170 0.007 0.000 0.291 85 I C 0.861 176.973 176.117 -0.008 0.000 1.031 85 I CA 0.073 61.369 61.300 -0.006 0.000 1.293 85 I CB 0.404 38.399 38.000 -0.008 0.000 1.403 85 I HN 0.602 nan 8.210 nan 0.000 0.484 86 G N 5.780 114.577 108.800 -0.004 0.000 2.613 86 G HA2 0.427 4.391 3.960 0.007 0.000 0.303 86 G HA3 0.427 4.391 3.960 0.007 0.000 0.303 86 G C 0.857 175.754 174.900 -0.004 0.000 1.312 86 G CA -0.560 44.537 45.100 -0.005 0.000 1.036 86 G HN 0.545 nan 8.290 nan 0.000 0.513 87 R N 0.117 120.615 120.500 -0.003 0.000 2.105 87 R HA -0.145 4.200 4.340 0.007 0.000 0.239 87 R C 2.451 178.752 176.300 0.001 0.000 1.135 87 R CA 1.523 57.622 56.100 -0.003 0.000 0.967 87 R CB -0.217 30.083 30.300 -0.001 0.000 0.861 87 R HN 0.709 nan 8.270 nan 0.000 0.442 88 N N 1.405 120.109 118.700 0.006 0.000 2.192 88 N HA -0.206 4.538 4.740 0.007 0.000 0.188 88 N C 1.518 177.034 175.510 0.011 0.000 1.013 88 N CA 1.592 54.648 53.050 0.011 0.000 0.863 88 N CB -0.249 38.249 38.487 0.018 0.000 0.990 88 N HN 0.309 nan 8.380 nan 0.000 0.430 89 L N -0.271 120.956 121.223 0.007 0.000 2.357 89 L HA 0.202 4.546 4.340 0.007 0.000 0.211 89 L C 2.508 179.375 176.870 -0.006 0.000 1.075 89 L CA 0.003 54.846 54.840 0.005 0.000 0.830 89 L CB -0.249 41.815 42.059 0.008 0.000 0.996 89 L HN -0.032 nan 8.230 nan 0.000 0.467 90 L N 0.394 121.610 121.223 -0.012 0.000 2.081 90 L HA -0.217 4.127 4.340 0.007 0.000 0.212 90 L C 2.846 179.701 176.870 -0.025 0.000 1.080 90 L CA 2.013 56.838 54.840 -0.025 0.000 0.754 90 L CB -1.157 40.889 42.059 -0.023 0.000 0.893 90 L HN 0.470 nan 8.230 nan 0.000 0.433 91 T N -3.634 110.913 114.554 -0.013 0.000 2.788 91 T HA -0.203 4.151 4.350 0.007 0.000 0.268 91 T C 1.824 176.520 174.700 -0.008 0.000 1.044 91 T CA 0.839 62.933 62.100 -0.010 0.000 1.139 91 T CB -0.239 68.628 68.868 -0.002 0.000 0.867 91 T HN 0.268 nan 8.240 nan 0.000 0.454 92 Q N 1.369 121.167 119.800 -0.002 0.000 2.224 92 Q HA 0.108 4.452 4.340 0.007 0.000 0.203 92 Q C 2.413 178.419 176.000 0.009 0.000 0.970 92 Q CA 1.103 56.911 55.803 0.009 0.000 0.865 92 Q CB -0.453 28.295 28.738 0.017 0.000 0.922 92 Q HN 0.905 nan 8.270 nan 0.000 0.445 93 I N -3.976 116.582 120.570 -0.021 0.000 3.875 93 I HA 0.375 4.549 4.170 0.007 0.000 0.329 93 I C 0.748 176.805 176.117 -0.100 0.000 1.295 93 I CA 0.490 61.749 61.300 -0.069 0.000 1.129 93 I CB -0.118 37.779 38.000 -0.171 0.000 1.008 93 I HN 0.102 nan 8.210 nan 0.000 0.413 94 G N 1.642 110.412 108.800 -0.049 0.000 2.225 94 G HA2 -0.303 3.661 3.960 0.007 0.000 0.264 94 G HA3 -0.303 3.661 3.960 0.007 0.000 0.264 94 G C 0.160 175.027 174.900 -0.054 0.000 1.060 94 G CA 0.098 45.176 45.100 -0.038 0.000 0.833 94 G HN 0.612 nan 8.290 nan 0.000 0.498 95 C N 1.911 121.174 119.300 -0.062 0.000 2.514 95 C HA 0.819 5.283 4.460 0.007 0.000 0.392 95 C C 1.151 176.122 174.990 -0.031 0.000 1.294 95 C CA 0.706 59.689 59.018 -0.057 0.000 1.957 95 C CB -0.373 27.330 27.740 -0.063 0.000 2.541 95 C HN 1.108 nan 8.230 nan 0.000 0.569 96 T N 4.594 119.133 114.554 -0.024 0.000 2.906 96 T HA 0.609 4.963 4.350 0.007 0.000 0.295 96 T C -0.849 173.853 174.700 0.003 0.000 1.075 96 T CA -0.794 61.300 62.100 -0.011 0.000 1.005 96 T CB 1.057 69.915 68.868 -0.015 0.000 1.136 96 T HN 0.604 nan 8.240 nan 0.000 0.498 97 L N 2.127 123.364 121.223 0.023 0.000 2.289 97 L HA 0.562 4.906 4.340 0.007 0.000 0.285 97 L C -0.437 176.479 176.870 0.075 0.000 1.049 97 L CA -0.729 54.151 54.840 0.066 0.000 0.804 97 L CB 1.005 43.129 42.059 0.109 0.000 1.195 97 L HN 0.738 nan 8.230 nan 0.000 0.428 98 N N 3.327 122.087 118.700 0.101 0.000 2.249 98 N HA 0.758 5.502 4.740 0.007 0.000 0.296 98 N C -1.170 174.448 175.510 0.180 0.000 1.051 98 N CA -0.488 52.592 53.050 0.050 0.000 0.815 98 N CB 2.096 40.584 38.487 0.003 0.000 1.487 98 N HN 0.404 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574