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 3i56_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 -0.002 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -1.011 114.687 115.700 -0.003 0.000 2.562 2 S HA 0.348 4.818 4.470 -0.000 0.000 0.221 2 S C 0.546 175.145 174.600 -0.002 0.000 0.975 2 S CA 0.673 58.871 58.200 -0.003 0.000 0.918 2 S CB -0.280 62.918 63.200 -0.004 0.000 0.772 2 S HN 0.783 nan 8.310 nan 0.000 0.531 3 S N 0.345 116.043 115.700 -0.002 0.000 2.535 3 S HA 0.501 4.971 4.470 -0.000 0.000 0.272 3 S C -0.931 173.670 174.600 0.001 0.000 1.149 3 S CA -0.891 57.308 58.200 -0.001 0.000 0.888 3 S CB 1.112 64.310 63.200 -0.003 0.000 1.110 3 S HN 0.056 nan 8.310 nan 0.000 0.463 4 N N 1.099 119.803 118.700 0.005 0.000 2.451 4 N HA 0.341 5.081 4.740 -0.000 0.000 0.264 4 N C 0.500 176.023 175.510 0.022 0.000 1.167 4 N CA 0.138 53.196 53.050 0.012 0.000 0.898 4 N CB 0.084 38.577 38.487 0.011 0.000 1.176 4 N HN 0.878 nan 8.380 nan 0.000 0.507 5 G N 0.048 108.855 108.800 0.011 0.000 2.599 5 G HA2 0.196 4.156 3.960 -0.000 0.000 0.264 5 G HA3 0.196 4.156 3.960 -0.000 0.000 0.264 5 G C -1.317 173.585 174.900 0.002 0.000 1.200 5 G CA -0.907 44.197 45.100 0.007 0.000 0.896 5 G HN 0.136 nan 8.290 nan 0.000 0.536 6 P HA 0.003 nan 4.420 nan 0.000 0.217 6 P C 1.303 178.465 177.300 -0.229 0.000 1.150 6 P CA 0.778 63.771 63.100 -0.179 0.000 0.832 6 P CB 0.157 31.724 31.700 -0.221 0.000 0.787 7 L N -0.727 120.414 121.223 -0.137 0.000 2.783 7 L HA 0.157 4.497 4.340 -0.000 0.000 0.236 7 L C 0.955 177.783 176.870 -0.070 0.000 1.225 7 L CA -0.262 54.510 54.840 -0.115 0.000 1.026 7 L CB -0.581 41.421 42.059 -0.096 0.000 1.314 7 L HN 0.040 nan 8.230 nan 0.000 0.489 8 E N 1.763 121.931 120.200 -0.053 0.000 2.324 8 E HA 0.089 4.439 4.350 -0.000 0.000 0.271 8 E C 0.929 177.513 176.600 -0.027 0.000 1.028 8 E CA 0.687 57.069 56.400 -0.029 0.000 0.890 8 E CB 1.048 30.740 29.700 -0.013 0.000 1.004 8 E HN 0.417 nan 8.360 nan 0.000 0.431 9 G N 4.007 112.793 108.800 -0.023 0.000 2.225 9 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 9 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 9 G C 0.506 175.392 174.900 -0.023 0.000 1.024 9 G CA 0.878 45.967 45.100 -0.019 0.000 0.784 9 G HN 0.678 nan 8.290 nan 0.000 0.507 10 T N -3.024 111.509 114.554 -0.034 0.000 3.268 10 T HA 0.468 4.818 4.350 -0.000 0.000 0.258 10 T C 1.419 176.099 174.700 -0.034 0.000 0.966 10 T CA 0.333 62.410 62.100 -0.040 0.000 0.952 10 T CB 0.657 69.486 68.868 -0.065 0.000 1.132 10 T HN 0.384 nan 8.240 nan 0.000 0.536 11 R N 0.780 121.265 120.500 -0.025 0.000 2.062 11 R HA 0.052 4.392 4.340 -0.000 0.000 0.229 11 R C 2.391 178.681 176.300 -0.017 0.000 1.128 11 R CA 1.610 57.697 56.100 -0.021 0.000 0.960 11 R CB -0.826 29.465 30.300 -0.015 0.000 0.855 11 R HN 0.552 nan 8.270 nan 0.000 0.432 12 G N 1.807 110.599 108.800 -0.014 0.000 2.434 12 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.214 12 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.214 12 G C 1.319 176.214 174.900 -0.009 0.000 1.202 12 G CA 1.022 46.117 45.100 -0.009 0.000 0.788 12 G HN 0.454 nan 8.290 nan 0.000 0.539 13 K N 0.155 120.549 120.400 -0.010 0.000 2.211 13 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 13 K C 1.464 178.053 176.600 -0.019 0.000 1.050 13 K CA 0.845 57.128 56.287 -0.007 0.000 0.945 13 K CB -0.250 32.249 32.500 -0.001 0.000 0.732 13 K HN 0.333 nan 8.250 nan 0.000 0.451 14 L N 1.203 122.407 121.223 -0.033 0.000 2.984 14 L HA 0.310 4.650 4.340 -0.000 0.000 0.246 14 L C -0.195 176.659 176.870 -0.027 0.000 1.268 14 L CA -0.405 54.410 54.840 -0.043 0.000 1.054 14 L CB 0.090 42.108 42.059 -0.069 0.000 1.393 14 L HN 0.162 nan 8.230 nan 0.000 0.532 15 K N 0.689 121.079 120.400 -0.016 0.000 2.464 15 K HA 0.365 4.685 4.320 -0.000 0.000 0.253 15 K C -0.919 175.679 176.600 -0.004 0.000 0.933 15 K CA -0.611 55.669 56.287 -0.010 0.000 0.801 15 K CB 2.349 34.842 32.500 -0.011 0.000 1.271 15 K HN 0.022 nan 8.250 nan 0.000 0.430 16 N N 1.682 120.381 118.700 -0.002 0.000 2.495 16 N HA 0.177 4.917 4.740 -0.000 0.000 0.280 16 N C -1.155 174.355 175.510 0.000 0.000 1.168 16 N CA -0.617 52.434 53.050 0.001 0.000 0.978 16 N CB 0.950 39.439 38.487 0.002 0.000 1.191 16 N HN 0.246 nan 8.380 nan 0.000 0.497 17 K N 1.874 122.274 120.400 0.001 0.000 2.298 17 K HA 0.152 4.472 4.320 -0.000 0.000 0.280 17 K C -1.704 174.896 176.600 0.000 0.000 1.032 17 K CA -1.601 54.686 56.287 0.000 0.000 0.958 17 K CB 0.827 33.328 32.500 0.001 0.000 0.978 17 K HN 0.293 nan 8.250 nan 0.000 0.472 18 P HA -0.284 nan 4.420 nan 0.000 0.222 18 P C 0.403 177.703 177.300 -0.000 0.000 1.154 18 P CA 1.555 64.655 63.100 -0.001 0.000 0.874 18 P CB 0.222 31.922 31.700 -0.001 0.000 0.787 19 R N -1.263 119.237 120.500 0.000 0.000 2.276 19 R HA -0.029 4.311 4.340 -0.000 0.000 0.203 19 R C 0.411 176.712 176.300 0.001 0.000 1.017 19 R CA 0.946 57.047 56.100 0.001 0.000 1.010 19 R CB -0.270 30.030 30.300 0.001 0.000 0.900 19 R HN 0.260 nan 8.270 nan 0.000 0.469 20 D N -0.248 120.152 120.400 0.001 0.000 2.427 20 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 20 D C 0.221 176.522 176.300 0.002 0.000 1.157 20 D CA -0.069 53.932 54.000 0.002 0.000 0.828 20 D CB 0.378 41.180 40.800 0.003 0.000 0.974 20 D HN -0.055 nan 8.370 nan 0.000 0.498 21 R N 0.672 121.172 120.500 0.001 0.000 2.738 21 R HA 0.425 4.765 4.340 -0.000 0.000 0.275 21 R C 0.818 177.118 176.300 0.000 0.000 1.121 21 R CA 0.668 56.768 56.100 0.000 0.000 1.207 21 R CB 0.183 30.482 30.300 -0.000 0.000 1.141 21 R HN 0.250 nan 8.270 nan 0.000 0.571 22 G N 0.415 109.215 108.800 0.000 0.000 2.877 22 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.279 22 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.279 22 G C -0.688 174.212 174.900 -0.000 0.000 1.431 22 G CA -0.253 44.847 45.100 0.000 0.000 0.883 22 G HN 0.653 nan 8.290 nan 0.000 0.547 23 T N 1.358 115.912 114.554 -0.000 0.000 2.891 23 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 23 T C 1.037 175.735 174.700 -0.004 0.000 1.025 23 T CA 0.817 62.916 62.100 -0.002 0.000 1.149 23 T CB 0.503 69.370 68.868 -0.001 0.000 1.007 23 T HN 0.910 nan 8.240 nan 0.000 0.528 24 S N 4.066 119.761 115.700 -0.007 0.000 2.601 24 S HA 0.320 4.790 4.470 -0.000 0.000 0.271 24 S C -1.955 172.640 174.600 -0.009 0.000 1.305 24 S CA -1.105 57.089 58.200 -0.010 0.000 1.022 24 S CB 0.357 63.544 63.200 -0.021 0.000 0.940 24 S HN 0.506 nan 8.310 nan 0.000 0.525 25 P HA 0.217 nan 4.420 nan 0.000 0.271 25 P C -1.987 175.309 177.300 -0.007 0.000 1.220 25 P CA -1.016 62.081 63.100 -0.005 0.000 0.768 25 P CB 0.155 31.853 31.700 -0.003 0.000 0.848 26 P HA -0.202 nan 4.420 nan 0.000 0.219 26 P C 1.557 178.855 177.300 -0.004 0.000 1.146 26 P CA 0.950 64.048 63.100 -0.004 0.000 0.808 26 P CB 0.132 31.831 31.700 -0.002 0.000 0.779 27 Q N 0.816 120.612 119.800 -0.007 0.000 2.133 27 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 27 Q C 2.151 178.142 176.000 -0.015 0.000 0.991 27 Q CA 2.095 57.890 55.803 -0.013 0.000 0.867 27 Q CB -0.376 28.355 28.738 -0.012 0.000 0.911 27 Q HN 0.295 nan 8.270 nan 0.000 0.417 28 R N -1.276 119.222 120.500 -0.003 0.000 2.240 28 R HA 0.214 4.554 4.340 -0.000 0.000 0.203 28 R C 1.884 178.202 176.300 0.030 0.000 1.011 28 R CA 0.859 56.967 56.100 0.012 0.000 1.007 28 R CB -0.242 30.075 30.300 0.028 0.000 0.911 28 R HN 0.180 nan 8.270 nan 0.000 0.468 29 A N 1.221 124.051 122.820 0.016 0.000 2.119 29 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 29 A C 1.602 179.220 177.584 0.055 0.000 1.152 29 A CA 0.636 52.691 52.037 0.029 0.000 0.708 29 A CB 0.287 19.289 19.000 0.004 0.000 0.805 29 A HN 0.178 nan 8.150 nan 0.000 0.460 30 V N -0.378 119.554 119.914 0.030 0.000 3.276 30 V HA 0.137 4.257 4.120 -0.000 0.000 0.319 30 V C 0.270 176.360 176.094 -0.005 0.000 1.427 30 V CA -0.197 62.120 62.300 0.028 0.000 1.102 30 V CB -0.430 31.399 31.823 0.009 0.000 1.020 30 V HN 0.429 nan 8.190 nan 0.000 0.456 31 E N 2.497 122.666 120.200 -0.052 0.000 2.452 31 E HA 0.046 4.396 4.350 -0.000 0.000 0.261 31 E C 0.014 176.423 176.600 -0.318 0.000 0.987 31 E CA 0.425 56.678 56.400 -0.246 0.000 0.926 31 E CB 0.379 29.849 29.700 -0.384 0.000 0.934 31 E HN 0.339 nan 8.360 nan 0.000 0.452 32 E N 4.061 124.058 120.200 -0.338 0.000 2.109 32 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 32 E C -0.760 175.639 176.600 -0.335 0.000 0.954 32 E CA -0.309 55.998 56.400 -0.154 0.000 0.779 32 E CB 0.452 30.132 29.700 -0.033 0.000 1.093 32 E HN 0.357 nan 8.360 nan 0.000 0.401 33 F N 1.351 121.353 119.950 0.087 0.000 2.458 33 F HA 0.300 4.827 4.527 -0.000 0.000 0.330 33 F C 1.094 176.947 175.800 0.088 0.000 1.082 33 F CA -0.711 57.246 58.000 -0.072 0.000 0.995 33 F CB 1.437 40.176 39.000 -0.436 0.000 1.170 33 F HN 0.138 nan 8.300 nan 0.000 0.478 34 D N 0.716 121.252 120.400 0.226 0.000 2.326 34 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 34 D C -0.959 175.420 176.300 0.133 0.000 1.023 34 D CA -0.500 53.596 54.000 0.161 0.000 0.966 34 D CB 1.290 42.146 40.800 0.093 0.000 1.156 34 D HN 0.393 nan 8.370 nan 0.000 0.494 35 D N -0.707 119.754 120.400 0.103 0.000 2.400 35 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 35 D C 1.491 177.811 176.300 0.032 0.000 1.157 35 D CA 0.762 54.801 54.000 0.066 0.000 0.889 35 D CB 0.531 41.362 40.800 0.051 0.000 1.199 35 D HN 0.675 nan 8.370 nan 0.000 0.436 36 G N 0.921 109.726 108.800 0.007 0.000 2.245 36 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 36 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 36 G C 0.256 175.139 174.900 -0.027 0.000 0.985 36 G CA 0.179 45.272 45.100 -0.012 0.000 0.625 36 G HN 0.560 nan 8.290 nan 0.000 0.536 37 E N 1.326 121.512 120.200 -0.022 0.000 2.344 37 E HA 0.241 4.591 4.350 -0.000 0.000 0.270 37 E C 0.214 176.745 176.600 -0.115 0.000 1.021 37 E CA -0.142 56.235 56.400 -0.039 0.000 0.887 37 E CB 0.478 30.189 29.700 0.019 0.000 0.997 37 E HN 0.134 nan 8.360 nan 0.000 0.429 38 K N 2.573 122.898 120.400 -0.125 0.000 2.297 38 K HA 0.208 4.528 4.320 -0.000 0.000 0.286 38 K C -0.185 176.249 176.600 -0.276 0.000 1.053 38 K CA -0.250 55.922 56.287 -0.192 0.000 0.940 38 K CB 0.968 33.366 32.500 -0.171 0.000 1.019 38 K HN 0.322 nan 8.250 nan 0.000 0.475 39 V N -0.012 119.688 119.914 -0.357 0.000 2.823 39 V HA 0.413 4.533 4.120 -0.000 0.000 0.312 39 V C -0.611 175.258 176.094 -0.375 0.000 1.072 39 V CA -1.147 60.900 62.300 -0.423 0.000 0.937 39 V CB 1.550 33.002 31.823 -0.619 0.000 1.013 39 V HN 0.721 nan 8.190 nan 0.000 0.430 40 H N 3.079 122.067 119.070 -0.137 0.000 2.604 40 H HA 0.605 5.161 4.556 -0.000 0.000 0.306 40 H C -0.729 174.575 175.328 -0.039 0.000 1.075 40 H CA -0.342 55.665 56.048 -0.067 0.000 1.357 40 H CB 1.465 31.219 29.762 -0.014 0.000 1.426 40 H HN 0.536 nan 8.280 nan 0.000 0.470 41 L N 4.390 125.663 121.223 0.083 0.000 2.278 41 L HA 0.256 4.596 4.340 -0.000 0.000 0.287 41 L C -0.159 176.913 176.870 0.337 0.000 1.072 41 L CA 0.047 54.944 54.840 0.095 0.000 0.819 41 L CB 0.323 42.202 42.059 -0.299 0.000 1.176 41 L HN 0.526 nan 8.230 nan 0.000 0.435 42 K N 4.131 124.811 120.400 0.467 0.000 2.588 42 K HA 0.482 4.802 4.320 -0.000 0.000 0.250 42 K C -1.200 175.591 176.600 0.317 0.000 0.972 42 K CA -0.307 56.192 56.287 0.353 0.000 0.821 42 K CB 0.888 33.504 32.500 0.192 0.000 1.249 42 K HN 0.388 nan 8.250 nan 0.000 0.442 43 I N 2.954 123.594 120.570 0.117 0.000 2.588 43 I HA 0.086 4.256 4.170 -0.000 0.000 0.283 43 I C 0.196 176.421 176.117 0.180 0.000 1.119 43 I CA -0.039 61.273 61.300 0.020 0.000 1.419 43 I CB 0.713 38.482 38.000 -0.384 0.000 1.394 43 I HN 0.621 nan 8.210 nan 0.000 0.562 44 D N 8.636 129.254 120.400 0.362 0.000 2.313 44 D HA 0.193 4.833 4.640 -0.000 0.000 0.239 44 D C -1.834 174.531 176.300 0.108 0.000 1.142 44 D CA -1.995 52.077 54.000 0.120 0.000 0.847 44 D CB 1.922 42.701 40.800 -0.035 0.000 1.082 44 D HN 0.190 nan 8.370 nan 0.000 0.480 45 P HA -0.042 nan 4.420 nan 0.000 0.222 45 P C 0.941 178.254 177.300 0.022 0.000 1.147 45 P CA 0.704 63.817 63.100 0.021 0.000 0.790 45 P CB 0.424 32.128 31.700 0.006 0.000 0.780 46 S N -1.375 114.337 115.700 0.022 0.000 2.470 46 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 46 S C 0.876 175.488 174.600 0.020 0.000 1.006 46 S CA 0.369 58.577 58.200 0.013 0.000 0.934 46 S CB -0.255 62.946 63.200 0.003 0.000 0.778 46 S HN -0.058 nan 8.310 nan 0.000 0.517 47 V N 3.849 123.786 119.914 0.038 0.000 2.348 47 V HA 0.208 4.328 4.120 -0.000 0.000 0.270 47 V C -1.752 174.415 176.094 0.120 0.000 1.037 47 V CA -1.484 60.849 62.300 0.055 0.000 0.872 47 V CB 1.026 32.826 31.823 -0.039 0.000 1.002 47 V HN 0.142 nan 8.190 nan 0.000 0.464 48 P HA 0.009 nan 4.420 nan 0.000 0.216 48 P C 0.384 177.722 177.300 0.062 0.000 1.156 48 P CA 0.623 63.753 63.100 0.049 0.000 0.855 48 P CB 0.229 31.945 31.700 0.027 0.000 0.786 49 N N -0.243 118.508 118.700 0.086 0.000 2.503 49 N HA 0.289 5.028 4.740 -0.000 0.000 0.267 49 N C 1.210 176.823 175.510 0.173 0.000 1.214 49 N CA 1.083 54.188 53.050 0.093 0.000 0.959 49 N CB -0.007 38.524 38.487 0.073 0.000 1.142 49 N HN 0.179 nan 8.380 nan 0.000 0.455 50 G N 0.727 109.600 108.800 0.123 0.000 2.147 50 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 50 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 50 G C 0.383 175.314 174.900 0.052 0.000 1.005 50 G CA 0.070 45.267 45.100 0.163 0.000 0.713 50 G HN 0.562 nan 8.290 nan 0.000 0.515 51 R N -1.075 119.319 120.500 -0.177 0.000 2.571 51 R HA 0.745 5.085 4.340 -0.000 0.000 0.259 51 R C 0.720 176.926 176.300 -0.156 0.000 1.226 51 R CA 0.364 56.152 56.100 -0.520 0.000 1.157 51 R CB 0.228 30.226 30.300 -0.504 0.000 1.220 51 R HN 0.518 nan 8.270 nan 0.000 0.605 52 F N -3.224 116.670 119.950 -0.094 0.000 2.790 52 F HA 0.351 4.878 4.527 -0.000 0.000 0.337 52 F C -0.178 175.685 175.800 0.105 0.000 1.163 52 F CA -1.364 56.678 58.000 0.069 0.000 0.997 52 F CB 0.357 39.441 39.000 0.140 0.000 1.437 52 F HN 0.236 nan 8.300 nan 0.000 0.512 53 H N 2.237 121.589 119.070 0.469 0.000 2.899 53 H HA 0.229 4.785 4.556 -0.000 0.000 0.303 53 H C -2.014 173.405 175.328 0.151 0.000 1.042 53 H CA -1.738 54.418 56.048 0.181 0.000 1.479 53 H CB 1.550 31.354 29.762 0.071 0.000 1.493 53 H HN 0.274 nan 8.280 nan 0.000 0.534 54 P HA -0.176 nan 4.420 nan 0.000 0.220 54 P C 1.438 178.789 177.300 0.085 0.000 1.142 54 P CA 1.195 64.285 63.100 -0.016 0.000 0.801 54 P CB -0.037 31.570 31.700 -0.155 0.000 0.764 55 R N -1.333 119.212 120.500 0.074 0.000 2.235 55 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 55 R C 0.858 177.050 176.300 -0.180 0.000 1.059 55 R CA 0.890 56.899 56.100 -0.152 0.000 0.997 55 R CB -0.293 29.768 30.300 -0.398 0.000 0.884 55 R HN 0.166 nan 8.270 nan 0.000 0.462 56 F N -0.045 120.056 119.950 0.253 0.000 2.693 56 F HA 0.210 4.737 4.527 0.000 0.000 0.303 56 F C 0.052 175.959 175.800 0.179 0.000 1.097 56 F CA -0.885 57.190 58.000 0.124 0.000 1.330 56 F CB -0.122 38.854 39.000 -0.040 0.000 1.067 56 F HN -0.198 nan 8.300 nan 0.000 0.565 57 D N 0.226 120.907 120.400 0.468 0.000 2.401 57 D HA 0.395 5.035 4.640 -0.000 0.000 0.254 57 D C 1.189 177.624 176.300 0.226 0.000 1.192 57 D CA 1.548 55.794 54.000 0.410 0.000 0.885 57 D CB 0.499 41.450 40.800 0.252 0.000 1.147 57 D HN 0.427 nan 8.370 nan 0.000 0.478 58 G N 2.600 111.518 108.800 0.196 0.000 2.184 58 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.206 58 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.206 58 G C 0.383 175.350 174.900 0.112 0.000 0.995 58 G CA -0.478 44.698 45.100 0.126 0.000 0.651 58 G HN 0.480 nan 8.290 nan 0.000 0.511 59 Q N 0.649 120.503 119.800 0.090 0.000 2.368 59 Q HA 0.531 4.871 4.340 -0.000 0.000 0.237 59 Q C -0.307 175.703 176.000 0.017 0.000 0.987 59 Q CA 0.645 56.467 55.803 0.032 0.000 0.896 59 Q CB 1.042 29.757 28.738 -0.038 0.000 1.241 59 Q HN 0.242 nan 8.270 nan 0.000 0.485 60 T N 1.231 115.770 114.554 -0.025 0.000 2.991 60 T HA 0.467 4.817 4.350 -0.000 0.000 0.347 60 T C 0.088 174.695 174.700 -0.155 0.000 1.122 60 T CA -0.617 61.420 62.100 -0.105 0.000 1.062 60 T CB 0.919 69.726 68.868 -0.102 0.000 1.043 60 T HN 0.629 nan 8.240 nan 0.000 0.491 61 G N 1.379 110.060 108.800 -0.199 0.000 2.537 61 G HA2 0.611 4.571 3.960 -0.000 0.000 0.297 61 G HA3 0.611 4.571 3.960 -0.000 0.000 0.297 61 G C -0.663 174.119 174.900 -0.196 0.000 1.310 61 G CA -0.578 44.403 45.100 -0.197 0.000 1.027 61 G HN 0.488 nan 8.290 nan 0.000 0.505 62 T N 0.283 114.739 114.554 -0.164 0.000 2.809 62 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 62 T C -0.005 174.622 174.700 -0.122 0.000 0.992 62 T CA -0.278 61.740 62.100 -0.136 0.000 0.957 62 T CB 1.574 70.384 68.868 -0.097 0.000 0.942 62 T HN 0.318 nan 8.240 nan 0.000 0.439 63 V N 4.196 124.034 119.914 -0.127 0.000 2.485 63 V HA 0.100 4.220 4.120 -0.000 0.000 0.287 63 V C 0.885 176.975 176.094 -0.007 0.000 1.022 63 V CA 0.419 62.677 62.300 -0.070 0.000 1.067 63 V CB 0.378 32.156 31.823 -0.075 0.000 0.967 63 V HN 0.844 nan 8.190 nan 0.000 0.479 64 E N 3.573 123.782 120.200 0.014 0.000 2.887 64 E HA 0.422 4.772 4.350 -0.000 0.000 0.206 64 E C 0.494 177.116 176.600 0.037 0.000 0.983 64 E CA 0.469 56.878 56.400 0.016 0.000 1.141 64 E CB 1.151 30.845 29.700 -0.011 0.000 1.061 64 E HN 0.976 nan 8.360 nan 0.000 0.468 65 G N 1.688 110.536 108.800 0.080 0.000 2.355 65 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.619 65 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.619 65 G C -1.217 173.728 174.900 0.075 0.000 1.337 65 G CA -0.789 44.352 45.100 0.069 0.000 0.993 65 G HN 0.088 nan 8.290 nan 0.000 0.599 66 K N -1.087 119.313 120.400 -0.000 0.000 2.385 66 K HA 0.803 5.123 4.320 -0.000 0.000 0.248 66 K C -0.594 175.964 176.600 -0.071 0.000 0.955 66 K CA -1.028 55.204 56.287 -0.091 0.000 0.816 66 K CB 2.616 34.931 32.500 -0.309 0.000 1.250 66 K HN 0.580 nan 8.250 nan 0.000 0.434 67 Q N 1.441 121.198 119.800 -0.071 0.000 2.523 67 Q HA 0.342 4.682 4.340 -0.000 0.000 0.251 67 Q C -0.040 175.929 176.000 -0.051 0.000 1.033 67 Q CA 0.311 56.090 55.803 -0.041 0.000 0.746 67 Q CB 0.802 29.532 28.738 -0.013 0.000 1.189 67 Q HN 1.012 nan 8.270 nan 0.000 0.508 68 G N 3.041 111.806 108.800 -0.059 0.000 2.527 68 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.262 68 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.262 68 G C 0.208 175.052 174.900 -0.095 0.000 1.153 68 G CA 0.219 45.286 45.100 -0.054 0.000 0.954 68 G HN 0.620 nan 8.290 nan 0.000 0.552 69 D N 1.644 121.997 120.400 -0.077 0.000 2.305 69 D HA 0.429 5.069 4.640 -0.000 0.000 0.206 69 D C 1.636 177.843 176.300 -0.156 0.000 0.974 69 D CA 1.153 55.091 54.000 -0.104 0.000 0.871 69 D CB -0.151 40.630 40.800 -0.032 0.000 0.947 69 D HN 0.844 nan 8.370 nan 0.000 0.516 70 A N 0.076 122.846 122.820 -0.083 0.000 2.332 70 A HA 0.366 4.686 4.320 -0.000 0.000 0.258 70 A C -0.689 176.828 177.584 -0.112 0.000 1.087 70 A CA -0.182 51.850 52.037 -0.008 0.000 0.802 70 A CB 0.170 19.210 19.000 0.066 0.000 1.042 70 A HN 0.002 nan 8.150 nan 0.000 0.489 71 Y N 0.378 120.721 120.300 0.073 0.000 2.387 71 Y HA 0.365 4.915 4.550 -0.000 0.000 0.330 71 Y C 0.634 176.538 175.900 0.005 0.000 1.133 71 Y CA -0.117 58.008 58.100 0.042 0.000 1.152 71 Y CB 1.586 40.068 38.460 0.036 0.000 1.215 71 Y HN 0.502 nan 8.280 nan 0.000 0.466 72 K N 2.830 123.318 120.400 0.146 0.000 2.268 72 K HA 0.448 4.768 4.320 -0.000 0.000 0.276 72 K C -1.361 175.252 176.600 0.023 0.000 1.080 72 K CA -0.443 55.876 56.287 0.052 0.000 0.910 72 K CB 0.997 33.511 32.500 0.024 0.000 1.163 72 K HN 0.331 nan 8.250 nan 0.000 0.465 73 V N 3.163 123.053 119.914 -0.041 0.000 2.370 73 V HA 0.110 4.230 4.120 -0.000 0.000 0.283 73 V C -0.346 175.656 176.094 -0.154 0.000 1.023 73 V CA -0.948 61.284 62.300 -0.113 0.000 0.857 73 V CB 1.478 33.193 31.823 -0.179 0.000 0.985 73 V HN 0.608 nan 8.190 nan 0.000 0.443 74 D N 4.903 125.223 120.400 -0.134 0.000 2.325 74 D HA 0.520 5.160 4.640 -0.000 0.000 0.251 74 D C -0.021 176.181 176.300 -0.164 0.000 1.196 74 D CA 0.203 54.120 54.000 -0.137 0.000 0.866 74 D CB 1.205 41.948 40.800 -0.096 0.000 1.101 74 D HN 0.580 nan 8.370 nan 0.000 0.476 75 I N -1.256 119.194 120.570 -0.200 0.000 3.264 75 I HA 0.700 4.870 4.170 -0.000 0.000 0.309 75 I C -0.913 175.114 176.117 -0.150 0.000 1.099 75 I CA -1.095 60.087 61.300 -0.196 0.000 0.989 75 I CB 1.871 39.699 38.000 -0.287 0.000 1.250 75 I HN -0.044 nan 8.210 nan 0.000 0.478 76 V N 1.934 121.783 119.914 -0.107 0.000 2.447 76 V HA 0.313 4.433 4.120 -0.000 0.000 0.292 76 V C -1.213 174.866 176.094 -0.026 0.000 1.021 76 V CA -0.229 62.033 62.300 -0.063 0.000 0.850 76 V CB 1.168 32.965 31.823 -0.043 0.000 1.005 76 V HN 0.770 nan 8.190 nan 0.000 0.426 77 D N 4.016 124.415 120.400 -0.001 0.000 2.441 77 D HA 0.502 5.142 4.640 -0.000 0.000 0.221 77 D C 1.090 177.420 176.300 0.051 0.000 1.156 77 D CA 1.491 55.538 54.000 0.079 0.000 0.896 77 D CB 0.973 41.878 40.800 0.176 0.000 1.028 77 D HN 0.779 nan 8.370 nan 0.000 0.509 78 G N 3.741 112.566 108.800 0.040 0.000 4.610 78 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.323 78 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.323 78 G C 0.934 175.841 174.900 0.012 0.000 1.377 78 G CA 0.506 45.620 45.100 0.025 0.000 1.023 78 G HN 0.907 nan 8.290 nan 0.000 0.755 79 G N 0.127 108.932 108.800 0.009 0.000 3.215 79 G HA2 0.473 4.433 3.960 -0.000 0.000 0.236 79 G HA3 0.473 4.433 3.960 -0.000 0.000 0.236 79 G C 0.365 175.263 174.900 -0.004 0.000 1.029 79 G CA 1.124 46.224 45.100 0.001 0.000 0.909 79 G HN 0.706 nan 8.290 nan 0.000 0.543 80 K N 1.699 122.099 120.400 0.001 0.000 2.201 80 K HA 0.356 4.676 4.320 -0.000 0.000 0.278 80 K C -0.407 176.180 176.600 -0.022 0.000 1.027 80 K CA -0.348 55.936 56.287 -0.005 0.000 0.909 80 K CB 0.844 33.347 32.500 0.006 0.000 1.062 80 K HN 0.109 nan 8.250 nan 0.000 0.465 81 E N 3.549 123.730 120.200 -0.033 0.000 2.316 81 E HA 0.126 4.476 4.350 -0.000 0.000 0.275 81 E C -0.815 175.741 176.600 -0.072 0.000 1.029 81 E CA 0.043 56.410 56.400 -0.055 0.000 0.871 81 E CB 1.254 30.926 29.700 -0.048 0.000 1.022 81 E HN 0.343 nan 8.360 nan 0.000 0.418 82 K N 1.223 121.551 120.400 -0.121 0.000 2.477 82 K HA 0.394 4.714 4.320 -0.000 0.000 0.255 82 K C -1.185 175.301 176.600 -0.190 0.000 0.952 82 K CA -0.724 55.467 56.287 -0.159 0.000 0.826 82 K CB 2.345 34.701 32.500 -0.240 0.000 1.331 82 K HN 0.305 nan 8.250 nan 0.000 0.437 83 T N 2.108 116.566 114.554 -0.159 0.000 2.791 83 T HA 0.458 4.808 4.350 -0.000 0.000 0.288 83 T C -0.168 174.441 174.700 -0.152 0.000 0.999 83 T CA -0.544 61.473 62.100 -0.138 0.000 0.952 83 T CB 0.247 69.069 68.868 -0.077 0.000 0.938 83 T HN 0.313 nan 8.240 nan 0.000 0.444 84 I N 4.244 124.698 120.570 -0.194 0.000 2.321 84 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 84 I C -0.073 176.012 176.117 -0.054 0.000 0.998 84 I CA -0.977 60.221 61.300 -0.170 0.000 1.227 84 I CB 1.133 38.925 38.000 -0.347 0.000 1.368 84 I HN 0.391 nan 8.210 nan 0.000 0.466 85 I N 7.619 128.202 120.570 0.022 0.000 2.337 85 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 85 I C -0.053 176.145 176.117 0.135 0.000 1.046 85 I CA -0.080 61.262 61.300 0.071 0.000 1.324 85 I CB 0.843 38.883 38.000 0.067 0.000 1.409 85 I HN 0.254 nan 8.210 nan 0.000 0.494 86 V N 6.517 126.534 119.914 0.172 0.000 2.932 86 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 86 V C 0.114 176.400 176.094 0.319 0.000 1.147 86 V CA -0.394 62.065 62.300 0.265 0.000 0.951 86 V CB 2.610 34.622 31.823 0.314 0.000 1.031 86 V HN 0.923 nan 8.190 nan 0.000 0.426 87 T N 3.305 118.073 114.554 0.357 0.000 2.849 87 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 87 T C 1.363 176.305 174.700 0.403 0.000 1.004 87 T CA 0.165 62.484 62.100 0.366 0.000 1.021 87 T CB 1.482 70.522 68.868 0.287 0.000 1.013 87 T HN 1.472 nan 8.240 nan 0.000 0.527 88 A N 0.956 124.034 122.820 0.431 0.000 1.972 88 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 88 A C 2.605 180.336 177.584 0.244 0.000 1.169 88 A CA 1.643 53.937 52.037 0.428 0.000 0.635 88 A CB -1.534 17.747 19.000 0.468 0.000 0.810 88 A HN 1.258 nan 8.150 nan 0.000 0.446 89 A N -1.082 121.793 122.820 0.091 0.000 2.032 89 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 89 A C 1.636 179.053 177.584 -0.277 0.000 1.165 89 A CA 1.541 53.489 52.037 -0.148 0.000 0.645 89 A CB -0.716 18.090 19.000 -0.323 0.000 0.807 89 A HN 0.713 nan 8.150 nan 0.000 0.453 90 H N -1.803 117.365 119.070 0.164 0.000 2.528 90 H HA 0.464 5.020 4.556 -0.000 0.000 0.282 90 H C -0.610 174.839 175.328 0.201 0.000 1.097 90 H CA -0.093 56.064 56.048 0.182 0.000 1.121 90 H CB 0.020 29.913 29.762 0.217 0.000 1.590 90 H HN 0.305 nan 8.280 nan 0.000 0.553 91 L N 1.517 122.861 121.223 0.200 0.000 2.381 91 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 91 L C -0.208 176.743 176.870 0.135 0.000 0.997 91 L CA -0.979 53.895 54.840 0.057 0.000 0.818 91 L CB 2.144 44.046 42.059 -0.262 0.000 1.310 91 L HN -0.088 nan 8.230 nan 0.000 0.416 92 R N 1.759 122.319 120.500 0.099 0.000 2.744 92 R HA 0.525 4.865 4.340 -0.000 0.000 0.279 92 R C -0.801 175.591 176.300 0.153 0.000 0.977 92 R CA -0.993 55.225 56.100 0.198 0.000 0.906 92 R CB 2.183 32.596 30.300 0.189 0.000 1.197 92 R HN 0.573 nan 8.270 nan 0.000 0.463 93 R N 1.016 121.659 120.500 0.239 0.000 2.594 93 R HA 0.073 4.413 4.340 -0.000 0.000 0.272 93 R C 0.181 176.539 176.300 0.098 0.000 1.074 93 R CA -0.030 56.166 56.100 0.159 0.000 1.105 93 R CB 0.822 31.246 30.300 0.205 0.000 1.008 93 R HN 0.457 nan 8.270 nan 0.000 0.472 94 Q N 2.242 122.017 119.800 -0.041 0.000 2.299 94 Q HA 0.078 4.418 4.340 -0.000 0.000 0.246 94 Q C -0.756 175.270 176.000 0.044 0.000 0.935 94 Q CA -0.147 55.627 55.803 -0.047 0.000 0.887 94 Q CB 0.849 29.455 28.738 -0.220 0.000 1.223 94 Q HN 0.555 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.255 120.200 0.092 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.439 56.400 0.065 0.000 0.976 95 E CB 0.000 29.721 29.700 0.035 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440