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 1vq6_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 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.253 114.444 115.700 -0.005 0.000 2.458 2 S HA 0.289 4.759 4.470 -0.000 0.000 0.223 2 S C 0.754 175.352 174.600 -0.004 0.000 1.019 2 S CA 0.853 59.050 58.200 -0.004 0.000 0.937 2 S CB -0.188 63.009 63.200 -0.005 0.000 0.788 2 S HN 0.757 nan 8.310 nan 0.000 0.511 3 S N 0.567 116.264 115.700 -0.005 0.000 2.661 3 S HA 0.645 5.115 4.470 -0.000 0.000 0.285 3 S C -0.718 173.880 174.600 -0.003 0.000 1.138 3 S CA -0.842 57.355 58.200 -0.005 0.000 0.855 3 S CB 1.417 64.613 63.200 -0.007 0.000 1.136 3 S HN 0.121 nan 8.310 nan 0.000 0.484 4 N N -0.173 118.527 118.700 -0.000 0.000 2.497 4 N HA 0.327 5.067 4.740 -0.000 0.000 0.284 4 N C 0.190 175.707 175.510 0.011 0.000 1.459 4 N CA -0.043 53.011 53.050 0.005 0.000 0.899 4 N CB 0.442 38.933 38.487 0.006 0.000 1.316 4 N HN 0.896 nan 8.380 nan 0.000 0.500 5 G N 0.346 109.147 108.800 0.001 0.000 2.616 5 G HA2 0.224 4.184 3.960 -0.000 0.000 0.268 5 G HA3 0.224 4.184 3.960 -0.000 0.000 0.268 5 G C -1.355 173.538 174.900 -0.012 0.000 1.213 5 G CA -0.913 44.184 45.100 -0.005 0.000 0.926 5 G HN 0.094 nan 8.290 nan 0.000 0.523 6 P HA -0.047 nan 4.420 nan 0.000 0.215 6 P C 1.530 178.698 177.300 -0.220 0.000 1.153 6 P CA 0.866 63.862 63.100 -0.174 0.000 0.853 6 P CB 0.102 31.659 31.700 -0.239 0.000 0.788 7 L N -0.782 120.352 121.223 -0.149 0.000 2.660 7 L HA 0.090 4.430 4.340 -0.000 0.000 0.238 7 L C 1.094 177.917 176.870 -0.079 0.000 1.161 7 L CA -0.068 54.696 54.840 -0.126 0.000 0.937 7 L CB -0.851 41.145 42.059 -0.104 0.000 1.122 7 L HN 0.061 nan 8.230 nan 0.000 0.435 8 E N 1.812 121.977 120.200 -0.059 0.000 2.299 8 E HA 0.078 4.428 4.350 -0.000 0.000 0.272 8 E C 0.978 177.559 176.600 -0.031 0.000 1.043 8 E CA 0.767 57.147 56.400 -0.034 0.000 0.895 8 E CB 0.918 30.607 29.700 -0.017 0.000 1.011 8 E HN 0.396 nan 8.360 nan 0.000 0.432 9 G N 3.888 112.672 108.800 -0.027 0.000 2.160 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 9 G C 0.596 175.480 174.900 -0.028 0.000 1.008 9 G CA 0.835 45.922 45.100 -0.022 0.000 0.724 9 G HN 0.675 nan 8.290 nan 0.000 0.514 10 T N -2.669 111.861 114.554 -0.041 0.000 3.214 10 T HA 0.378 4.728 4.350 -0.000 0.000 0.264 10 T C 1.647 176.322 174.700 -0.041 0.000 1.012 10 T CA 0.608 62.680 62.100 -0.048 0.000 0.901 10 T CB 0.483 69.304 68.868 -0.078 0.000 1.070 10 T HN 0.397 nan 8.240 nan 0.000 0.561 11 R N 1.216 121.697 120.500 -0.031 0.000 2.091 11 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 11 R C 2.278 178.565 176.300 -0.021 0.000 1.136 11 R CA 2.019 58.103 56.100 -0.025 0.000 0.959 11 R CB -0.960 29.329 30.300 -0.019 0.000 0.856 11 R HN 0.534 nan 8.270 nan 0.000 0.437 12 G N 1.454 110.243 108.800 -0.017 0.000 2.425 12 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.213 12 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.213 12 G C 1.319 176.212 174.900 -0.012 0.000 1.201 12 G CA 0.767 45.860 45.100 -0.012 0.000 0.799 12 G HN 0.486 nan 8.290 nan 0.000 0.534 13 K N 0.151 120.542 120.400 -0.013 0.000 2.362 13 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 13 K C 1.435 178.021 176.600 -0.024 0.000 1.046 13 K CA 0.801 57.081 56.287 -0.010 0.000 0.952 13 K CB -0.177 32.320 32.500 -0.005 0.000 0.753 13 K HN 0.324 nan 8.250 nan 0.000 0.466 14 L N 0.927 122.127 121.223 -0.037 0.000 3.017 14 L HA 0.289 4.629 4.340 -0.000 0.000 0.255 14 L C -0.140 176.711 176.870 -0.032 0.000 1.247 14 L CA -0.412 54.398 54.840 -0.050 0.000 1.038 14 L CB 0.303 42.315 42.059 -0.079 0.000 1.380 14 L HN 0.158 nan 8.230 nan 0.000 0.548 15 K N 0.527 120.916 120.400 -0.018 0.000 2.375 15 K HA 0.365 4.685 4.320 -0.000 0.000 0.249 15 K C -0.752 175.846 176.600 -0.003 0.000 0.942 15 K CA -0.612 55.668 56.287 -0.011 0.000 0.806 15 K CB 2.220 34.713 32.500 -0.012 0.000 1.227 15 K HN -0.019 nan 8.250 nan 0.000 0.430 16 N N 1.747 120.447 118.700 0.000 0.000 2.509 16 N HA 0.152 4.892 4.740 -0.000 0.000 0.287 16 N C -1.127 174.385 175.510 0.003 0.000 1.121 16 N CA -0.628 52.425 53.050 0.005 0.000 0.977 16 N CB 0.988 39.479 38.487 0.007 0.000 1.167 16 N HN 0.268 nan 8.380 nan 0.000 0.476 17 K N 2.156 122.559 120.400 0.005 0.000 2.326 17 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 17 K C -1.655 174.948 176.600 0.004 0.000 1.018 17 K CA -1.426 54.863 56.287 0.004 0.000 0.962 17 K CB 0.627 33.130 32.500 0.005 0.000 0.953 17 K HN 0.291 nan 8.250 nan 0.000 0.475 18 P HA -0.286 nan 4.420 nan 0.000 0.222 18 P C 0.484 177.786 177.300 0.003 0.000 1.157 18 P CA 1.700 64.802 63.100 0.002 0.000 0.905 18 P CB 0.190 31.890 31.700 0.001 0.000 0.792 19 R N -1.057 119.445 120.500 0.004 0.000 2.189 19 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 19 R C 0.940 177.243 176.300 0.005 0.000 1.092 19 R CA 1.107 57.210 56.100 0.004 0.000 0.989 19 R CB -0.452 29.850 30.300 0.004 0.000 0.876 19 R HN 0.297 nan 8.270 nan 0.000 0.457 20 D N 0.246 120.650 120.400 0.007 0.000 2.328 20 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 20 D C 0.500 176.805 176.300 0.008 0.000 1.066 20 D CA 0.111 54.116 54.000 0.008 0.000 0.861 20 D CB 0.057 40.864 40.800 0.011 0.000 0.912 20 D HN 0.057 nan 8.370 nan 0.000 0.521 21 R N 1.146 121.650 120.500 0.006 0.000 2.734 21 R HA 0.305 4.645 4.340 -0.000 0.000 0.266 21 R C 0.541 176.844 176.300 0.005 0.000 1.044 21 R CA 0.894 56.997 56.100 0.005 0.000 1.128 21 R CB 0.265 30.567 30.300 0.003 0.000 1.010 21 R HN 0.202 nan 8.270 nan 0.000 0.461 22 G N 1.372 110.175 108.800 0.005 0.000 2.712 22 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 22 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 22 G C -0.640 174.263 174.900 0.006 0.000 1.321 22 G CA -0.387 44.716 45.100 0.005 0.000 0.813 22 G HN 0.694 nan 8.290 nan 0.000 0.599 23 T N 1.705 116.262 114.554 0.005 0.000 2.872 23 T HA 0.327 4.677 4.350 -0.000 0.000 0.292 23 T C 1.147 175.849 174.700 0.004 0.000 1.036 23 T CA 1.046 63.149 62.100 0.005 0.000 1.136 23 T CB 0.255 69.125 68.868 0.004 0.000 1.052 23 T HN 1.015 nan 8.240 nan 0.000 0.512 24 S N 4.001 119.701 115.700 0.001 0.000 2.632 24 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 24 S C -2.027 172.572 174.600 -0.001 0.000 1.260 24 S CA -1.208 56.992 58.200 -0.000 0.000 1.010 24 S CB 0.600 63.796 63.200 -0.006 0.000 0.965 24 S HN 0.505 nan 8.310 nan 0.000 0.534 25 P HA 0.181 nan 4.420 nan 0.000 0.265 25 P C -2.011 175.289 177.300 0.000 0.000 1.193 25 P CA -0.919 62.181 63.100 0.002 0.000 0.765 25 P CB -0.003 31.699 31.700 0.004 0.000 0.823 26 P HA -0.152 nan 4.420 nan 0.000 0.223 26 P C 1.516 178.818 177.300 0.002 0.000 1.151 26 P CA 0.749 63.849 63.100 0.001 0.000 0.787 26 P CB 0.168 31.869 31.700 0.002 0.000 0.788 27 Q N 1.398 121.198 119.800 0.001 0.000 1.998 27 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 27 Q C 2.262 178.261 176.000 -0.000 0.000 1.002 27 Q CA 2.219 58.020 55.803 -0.003 0.000 0.858 27 Q CB -0.596 28.140 28.738 -0.003 0.000 0.932 27 Q HN 0.220 nan 8.270 nan 0.000 0.416 28 R N -0.499 120.007 120.500 0.010 0.000 2.237 28 R HA 0.058 4.398 4.340 -0.000 0.000 0.219 28 R C 1.811 178.138 176.300 0.045 0.000 1.080 28 R CA 1.056 57.174 56.100 0.029 0.000 0.995 28 R CB -0.437 29.890 30.300 0.045 0.000 0.875 28 R HN 0.250 nan 8.270 nan 0.000 0.462 29 A N 1.509 124.343 122.820 0.025 0.000 2.119 29 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 29 A C 1.891 179.512 177.584 0.061 0.000 1.153 29 A CA 1.036 53.091 52.037 0.030 0.000 0.692 29 A CB 0.113 19.116 19.000 0.005 0.000 0.799 29 A HN 0.278 nan 8.150 nan 0.000 0.458 30 V N -2.680 117.259 119.914 0.042 0.000 3.380 30 V HA 0.236 4.356 4.120 -0.000 0.000 0.307 30 V C 0.334 176.436 176.094 0.015 0.000 1.434 30 V CA -0.018 62.307 62.300 0.041 0.000 1.075 30 V CB -0.681 31.152 31.823 0.016 0.000 0.954 30 V HN 0.308 nan 8.190 nan 0.000 0.444 31 E N 2.293 122.480 120.200 -0.023 0.000 2.459 31 E HA 0.071 4.421 4.350 -0.000 0.000 0.264 31 E C -0.076 176.368 176.600 -0.261 0.000 1.055 31 E CA 0.628 56.908 56.400 -0.200 0.000 0.957 31 E CB 0.358 29.879 29.700 -0.299 0.000 0.952 31 E HN 0.515 nan 8.360 nan 0.000 0.448 32 E N 2.789 122.753 120.200 -0.394 0.000 2.187 32 E HA 0.310 4.660 4.350 -0.000 0.000 0.268 32 E C -0.857 175.440 176.600 -0.506 0.000 0.896 32 E CA -0.497 55.787 56.400 -0.194 0.000 0.766 32 E CB 0.883 30.556 29.700 -0.045 0.000 1.142 32 E HN 0.344 nan 8.360 nan 0.000 0.408 33 F N 0.766 120.753 119.950 0.062 0.000 2.556 33 F HA 0.369 4.896 4.527 -0.000 0.000 0.327 33 F C 0.660 176.503 175.800 0.072 0.000 1.059 33 F CA -0.813 57.130 58.000 -0.095 0.000 0.953 33 F CB 1.515 40.243 39.000 -0.453 0.000 1.227 33 F HN 0.110 nan 8.300 nan 0.000 0.478 34 D N 0.301 120.822 120.400 0.201 0.000 2.252 34 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 34 D C -1.054 175.315 176.300 0.116 0.000 1.009 34 D CA -0.507 53.579 54.000 0.144 0.000 0.870 34 D CB 1.564 42.411 40.800 0.078 0.000 1.251 34 D HN 0.371 nan 8.370 nan 0.000 0.460 35 D N -0.070 120.389 120.400 0.098 0.000 2.515 35 D HA 0.250 4.890 4.640 -0.000 0.000 0.232 35 D C 1.602 177.921 176.300 0.032 0.000 1.157 35 D CA 1.148 55.186 54.000 0.062 0.000 0.871 35 D CB 0.435 41.264 40.800 0.049 0.000 1.200 35 D HN 0.703 nan 8.370 nan 0.000 0.466 36 G N 1.354 110.159 108.800 0.008 0.000 2.253 36 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 36 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 36 G C 0.239 175.126 174.900 -0.021 0.000 0.998 36 G CA 0.087 45.182 45.100 -0.008 0.000 0.621 36 G HN 0.570 nan 8.290 nan 0.000 0.524 37 E N 1.511 121.705 120.200 -0.011 0.000 2.366 37 E HA 0.241 4.591 4.350 -0.000 0.000 0.266 37 E C 0.160 176.703 176.600 -0.095 0.000 1.015 37 E CA -0.081 56.305 56.400 -0.023 0.000 0.906 37 E CB 0.497 30.226 29.700 0.047 0.000 0.979 37 E HN 0.095 nan 8.360 nan 0.000 0.443 38 K N 2.377 122.709 120.400 -0.112 0.000 2.297 38 K HA 0.206 4.526 4.320 -0.000 0.000 0.286 38 K C -0.227 176.209 176.600 -0.273 0.000 1.053 38 K CA -0.271 55.909 56.287 -0.178 0.000 0.940 38 K CB 1.000 33.402 32.500 -0.162 0.000 1.019 38 K HN 0.352 nan 8.250 nan 0.000 0.475 39 V N -0.011 119.701 119.914 -0.337 0.000 2.709 39 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 39 V C -0.494 175.405 176.094 -0.326 0.000 1.062 39 V CA -1.099 60.951 62.300 -0.417 0.000 0.901 39 V CB 1.414 32.876 31.823 -0.602 0.000 1.003 39 V HN 0.752 nan 8.190 nan 0.000 0.425 40 H N 3.471 122.457 119.070 -0.140 0.000 2.610 40 H HA 0.622 5.178 4.556 -0.000 0.000 0.336 40 H C -0.762 174.512 175.328 -0.090 0.000 1.087 40 H CA -0.384 55.611 56.048 -0.088 0.000 1.405 40 H CB 1.600 31.344 29.762 -0.030 0.000 1.460 40 H HN 0.521 nan 8.280 nan 0.000 0.538 41 L N 3.568 124.814 121.223 0.037 0.000 2.282 41 L HA 0.350 4.690 4.340 -0.000 0.000 0.288 41 L C -0.366 176.645 176.870 0.235 0.000 1.033 41 L CA -0.235 54.591 54.840 -0.023 0.000 0.807 41 L CB 0.989 42.777 42.059 -0.451 0.000 1.209 41 L HN 0.556 nan 8.230 nan 0.000 0.423 42 K N 3.946 124.616 120.400 0.451 0.000 2.610 42 K HA 0.426 4.746 4.320 -0.000 0.000 0.274 42 K C -1.275 175.548 176.600 0.371 0.000 1.049 42 K CA -0.245 56.279 56.287 0.394 0.000 0.945 42 K CB 0.631 33.255 32.500 0.207 0.000 1.313 42 K HN 0.425 nan 8.250 nan 0.000 0.463 43 I N 2.611 123.284 120.570 0.172 0.000 2.710 43 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 43 I C 0.322 176.559 176.117 0.200 0.000 1.181 43 I CA 0.178 61.473 61.300 -0.008 0.000 1.430 43 I CB 0.517 38.261 38.000 -0.428 0.000 1.367 43 I HN 0.614 nan 8.210 nan 0.000 0.577 44 D N 8.642 129.316 120.400 0.457 0.000 2.347 44 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 44 D C -1.755 174.632 176.300 0.145 0.000 1.149 44 D CA -2.257 51.862 54.000 0.198 0.000 0.850 44 D CB 1.755 42.597 40.800 0.070 0.000 1.061 44 D HN 0.159 nan 8.370 nan 0.000 0.487 45 P HA -0.115 nan 4.420 nan 0.000 0.217 45 P C 0.959 178.279 177.300 0.033 0.000 1.148 45 P CA 1.006 64.123 63.100 0.027 0.000 0.834 45 P CB 0.376 32.083 31.700 0.013 0.000 0.783 46 S N -1.619 114.105 115.700 0.040 0.000 2.496 46 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 46 S C 0.808 175.431 174.600 0.038 0.000 0.996 46 S CA 0.329 58.547 58.200 0.029 0.000 0.927 46 S CB -0.141 63.070 63.200 0.018 0.000 0.774 46 S HN -0.069 nan 8.310 nan 0.000 0.524 47 V N 3.591 123.549 119.914 0.074 0.000 2.318 47 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 47 V C -1.818 174.373 176.094 0.161 0.000 1.030 47 V CA -1.627 60.726 62.300 0.089 0.000 0.844 47 V CB 1.152 32.971 31.823 -0.008 0.000 1.015 47 V HN 0.108 nan 8.190 nan 0.000 0.460 48 P HA -0.049 nan 4.420 nan 0.000 0.213 48 P C 0.468 177.812 177.300 0.072 0.000 1.170 48 P CA 0.915 64.047 63.100 0.054 0.000 0.893 48 P CB 0.160 31.877 31.700 0.029 0.000 0.784 49 N N -0.583 118.177 118.700 0.100 0.000 2.399 49 N HA 0.176 4.916 4.740 -0.000 0.000 0.250 49 N C 1.345 176.979 175.510 0.206 0.000 1.272 49 N CA 1.203 54.318 53.050 0.109 0.000 0.928 49 N CB -0.373 38.164 38.487 0.083 0.000 1.158 49 N HN 0.202 nan 8.380 nan 0.000 0.463 50 G N 0.127 109.019 108.800 0.153 0.000 2.168 50 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 50 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 50 G C 0.321 175.331 174.900 0.184 0.000 0.997 50 G CA 0.337 45.565 45.100 0.215 0.000 0.708 50 G HN 0.575 nan 8.290 nan 0.000 0.520 51 R N -0.906 119.543 120.500 -0.085 0.000 2.652 51 R HA 0.661 5.001 4.340 -0.000 0.000 0.272 51 R C 0.611 176.840 176.300 -0.118 0.000 1.162 51 R CA 0.409 56.252 56.100 -0.430 0.000 1.199 51 R CB 0.237 30.206 30.300 -0.552 0.000 1.166 51 R HN 0.502 nan 8.270 nan 0.000 0.597 52 F N -3.006 116.903 119.950 -0.068 0.000 2.664 52 F HA 0.336 4.863 4.527 -0.000 0.000 0.329 52 F C -0.014 175.841 175.800 0.093 0.000 1.090 52 F CA -1.457 56.595 58.000 0.087 0.000 0.978 52 F CB 0.374 39.475 39.000 0.169 0.000 1.378 52 F HN 0.271 nan 8.300 nan 0.000 0.495 53 H N 2.450 121.755 119.070 0.392 0.000 2.975 53 H HA 0.176 4.732 4.556 -0.000 0.000 0.303 53 H C -1.948 173.391 175.328 0.019 0.000 1.023 53 H CA -1.534 54.555 56.048 0.069 0.000 1.473 53 H CB 1.452 31.156 29.762 -0.096 0.000 1.498 53 H HN 0.311 nan 8.280 nan 0.000 0.549 54 P HA -0.188 nan 4.420 nan 0.000 0.218 54 P C 1.424 178.769 177.300 0.075 0.000 1.147 54 P CA 1.426 64.474 63.100 -0.087 0.000 0.827 54 P CB 0.084 31.651 31.700 -0.221 0.000 0.778 55 R N -1.815 118.751 120.500 0.110 0.000 2.152 55 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 55 R C 1.297 177.560 176.300 -0.062 0.000 1.117 55 R CA 1.078 57.111 56.100 -0.111 0.000 0.981 55 R CB -0.511 29.517 30.300 -0.454 0.000 0.870 55 R HN 0.247 nan 8.270 nan 0.000 0.451 56 F N 0.380 120.497 119.950 0.279 0.000 2.797 56 F HA 0.120 4.647 4.527 0.000 0.000 0.302 56 F C 0.369 176.279 175.800 0.184 0.000 1.130 56 F CA -0.834 57.259 58.000 0.155 0.000 1.387 56 F CB -0.462 38.558 39.000 0.033 0.000 1.107 56 F HN -0.218 nan 8.300 nan 0.000 0.577 57 D N -0.014 120.683 120.400 0.495 0.000 2.493 57 D HA 0.363 5.003 4.640 -0.000 0.000 0.240 57 D C 1.324 177.750 176.300 0.210 0.000 1.142 57 D CA 1.696 55.942 54.000 0.410 0.000 0.872 57 D CB 0.650 41.603 40.800 0.256 0.000 1.173 57 D HN 0.383 nan 8.370 nan 0.000 0.467 58 G N 2.185 111.077 108.800 0.153 0.000 2.213 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 58 G C 0.389 175.324 174.900 0.059 0.000 0.991 58 G CA -0.309 44.838 45.100 0.079 0.000 0.629 58 G HN 0.500 nan 8.290 nan 0.000 0.517 59 Q N 0.748 120.578 119.800 0.050 0.000 2.354 59 Q HA 0.519 4.859 4.340 -0.000 0.000 0.244 59 Q C -0.321 175.683 176.000 0.007 0.000 0.969 59 Q CA 0.652 56.459 55.803 0.006 0.000 0.885 59 Q CB 1.061 29.764 28.738 -0.060 0.000 1.241 59 Q HN 0.258 nan 8.270 nan 0.000 0.461 60 T N 1.519 116.079 114.554 0.009 0.000 2.977 60 T HA 0.478 4.828 4.350 -0.000 0.000 0.346 60 T C 0.145 174.791 174.700 -0.090 0.000 1.140 60 T CA -0.592 61.515 62.100 0.012 0.000 1.040 60 T CB 0.997 69.924 68.868 0.099 0.000 1.046 60 T HN 0.639 nan 8.240 nan 0.000 0.494 61 G N 1.451 110.159 108.800 -0.155 0.000 2.543 61 G HA2 0.623 4.583 3.960 -0.000 0.000 0.267 61 G HA3 0.623 4.583 3.960 -0.000 0.000 0.267 61 G C -0.713 174.089 174.900 -0.163 0.000 1.406 61 G CA -0.563 44.437 45.100 -0.167 0.000 1.048 61 G HN 0.507 nan 8.290 nan 0.000 0.548 62 T N 0.218 114.686 114.554 -0.144 0.000 2.890 62 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 62 T C -0.122 174.514 174.700 -0.107 0.000 0.993 62 T CA -0.262 61.766 62.100 -0.119 0.000 0.979 62 T CB 1.535 70.354 68.868 -0.082 0.000 0.967 62 T HN 0.338 nan 8.240 nan 0.000 0.441 63 V N 4.157 124.002 119.914 -0.115 0.000 2.599 63 V HA 0.131 4.251 4.120 -0.000 0.000 0.300 63 V C 0.552 176.648 176.094 0.002 0.000 1.034 63 V CA 0.418 62.681 62.300 -0.062 0.000 1.115 63 V CB 0.352 32.138 31.823 -0.063 0.000 0.934 63 V HN 0.800 nan 8.190 nan 0.000 0.485 64 E N 3.967 124.185 120.200 0.030 0.000 3.909 64 E HA 0.457 4.807 4.350 -0.000 0.000 0.236 64 E C 0.320 176.949 176.600 0.050 0.000 1.222 64 E CA 0.464 56.881 56.400 0.030 0.000 1.205 64 E CB 1.135 30.835 29.700 -0.000 0.000 1.249 64 E HN 1.033 nan 8.360 nan 0.000 0.411 65 G N 1.976 110.828 108.800 0.087 0.000 2.655 65 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.680 65 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.680 65 G C -0.594 174.353 174.900 0.077 0.000 1.302 65 G CA -0.390 44.752 45.100 0.070 0.000 0.872 65 G HN 0.302 nan 8.290 nan 0.000 0.540 66 K N -1.390 119.014 120.400 0.006 0.000 2.469 66 K HA 0.823 5.143 4.320 -0.000 0.000 0.268 66 K C -0.744 175.825 176.600 -0.052 0.000 1.027 66 K CA -1.083 55.168 56.287 -0.061 0.000 0.893 66 K CB 2.093 34.439 32.500 -0.257 0.000 1.460 66 K HN 0.710 nan 8.250 nan 0.000 0.449 67 Q N 0.361 120.126 119.800 -0.059 0.000 2.337 67 Q HA 0.385 4.725 4.340 -0.000 0.000 0.260 67 Q C -0.126 175.848 176.000 -0.042 0.000 0.982 67 Q CA 0.311 56.095 55.803 -0.032 0.000 0.734 67 Q CB 1.411 30.146 28.738 -0.004 0.000 1.272 67 Q HN 0.981 nan 8.270 nan 0.000 0.461 68 G N 3.365 112.139 108.800 -0.045 0.000 2.550 68 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.277 68 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.277 68 G C 0.193 175.046 174.900 -0.079 0.000 1.190 68 G CA 0.321 45.396 45.100 -0.041 0.000 0.971 68 G HN 0.693 nan 8.290 nan 0.000 0.559 69 D N 1.474 121.834 120.400 -0.067 0.000 2.305 69 D HA 0.378 5.018 4.640 -0.000 0.000 0.206 69 D C 1.712 177.919 176.300 -0.155 0.000 0.974 69 D CA 1.042 54.980 54.000 -0.104 0.000 0.871 69 D CB -0.148 40.629 40.800 -0.039 0.000 0.947 69 D HN 0.830 nan 8.370 nan 0.000 0.516 70 A N 0.214 122.994 122.820 -0.067 0.000 2.366 70 A HA 0.298 4.618 4.320 -0.000 0.000 0.249 70 A C -0.533 176.995 177.584 -0.094 0.000 1.084 70 A CA -0.042 52.000 52.037 0.008 0.000 0.794 70 A CB 0.135 19.182 19.000 0.079 0.000 1.034 70 A HN -0.007 nan 8.150 nan 0.000 0.491 71 Y N -0.088 120.256 120.300 0.074 0.000 2.453 71 Y HA 0.418 4.968 4.550 -0.000 0.000 0.326 71 Y C 0.599 176.507 175.900 0.014 0.000 1.186 71 Y CA -0.201 57.927 58.100 0.047 0.000 1.200 71 Y CB 1.545 40.028 38.460 0.037 0.000 1.247 71 Y HN 0.490 nan 8.280 nan 0.000 0.482 72 K N 2.124 122.621 120.400 0.162 0.000 2.404 72 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 72 K C -1.495 175.123 176.600 0.030 0.000 1.026 72 K CA -0.449 55.878 56.287 0.067 0.000 0.951 72 K CB 1.163 33.685 32.500 0.037 0.000 1.203 72 K HN 0.311 nan 8.250 nan 0.000 0.446 73 V N 3.029 122.927 119.914 -0.027 0.000 2.394 73 V HA 0.139 4.259 4.120 -0.000 0.000 0.282 73 V C -0.048 175.967 176.094 -0.132 0.000 1.031 73 V CA -0.824 61.416 62.300 -0.100 0.000 0.881 73 V CB 1.386 33.106 31.823 -0.171 0.000 0.982 73 V HN 0.608 nan 8.190 nan 0.000 0.451 74 D N 5.085 125.412 120.400 -0.121 0.000 2.225 74 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 74 D C -0.002 176.204 176.300 -0.156 0.000 1.096 74 D CA 0.143 54.067 54.000 -0.127 0.000 0.863 74 D CB 2.073 42.820 40.800 -0.087 0.000 1.156 74 D HN 0.597 nan 8.370 nan 0.000 0.450 75 I N -2.314 118.142 120.570 -0.189 0.000 3.466 75 I HA 0.669 4.839 4.170 -0.000 0.000 0.311 75 I C -1.191 174.832 176.117 -0.157 0.000 1.155 75 I CA -1.096 60.089 61.300 -0.192 0.000 0.959 75 I CB 2.151 39.979 38.000 -0.287 0.000 1.332 75 I HN -0.040 nan 8.210 nan 0.000 0.483 76 V N 1.920 121.761 119.914 -0.122 0.000 2.419 76 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 76 V C -1.140 174.926 176.094 -0.046 0.000 1.017 76 V CA -0.235 62.019 62.300 -0.077 0.000 0.844 76 V CB 1.092 32.886 31.823 -0.049 0.000 1.011 76 V HN 0.728 nan 8.190 nan 0.000 0.429 77 D N 3.940 124.323 120.400 -0.028 0.000 2.352 77 D HA 0.475 5.115 4.640 -0.000 0.000 0.245 77 D C 1.109 177.433 176.300 0.040 0.000 1.224 77 D CA 1.771 55.804 54.000 0.055 0.000 0.879 77 D CB 1.262 42.144 40.800 0.136 0.000 1.057 77 D HN 0.795 nan 8.370 nan 0.000 0.491 78 G N 4.095 112.918 108.800 0.038 0.000 2.677 78 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.321 78 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.321 78 G C 0.928 175.834 174.900 0.010 0.000 1.181 78 G CA 0.521 45.635 45.100 0.023 0.000 0.965 78 G HN 0.858 nan 8.290 nan 0.000 0.548 79 G N 0.330 109.134 108.800 0.007 0.000 3.228 79 G HA2 0.477 4.437 3.960 -0.000 0.000 0.245 79 G HA3 0.477 4.437 3.960 -0.000 0.000 0.245 79 G C 0.472 175.369 174.900 -0.006 0.000 1.051 79 G CA 1.100 46.200 45.100 -0.001 0.000 0.809 79 G HN 0.695 nan 8.290 nan 0.000 0.531 80 K N 1.444 121.842 120.400 -0.003 0.000 2.183 80 K HA 0.348 4.668 4.320 -0.000 0.000 0.274 80 K C -0.486 176.098 176.600 -0.027 0.000 1.009 80 K CA -0.407 55.875 56.287 -0.009 0.000 0.888 80 K CB 1.035 33.536 32.500 0.002 0.000 1.078 80 K HN 0.094 nan 8.250 nan 0.000 0.459 81 E N 3.451 123.630 120.200 -0.035 0.000 2.313 81 E HA 0.153 4.503 4.350 -0.000 0.000 0.276 81 E C -0.817 175.741 176.600 -0.071 0.000 1.031 81 E CA -0.052 56.314 56.400 -0.057 0.000 0.857 81 E CB 1.252 30.924 29.700 -0.047 0.000 1.040 81 E HN 0.363 nan 8.360 nan 0.000 0.408 82 K N 1.371 121.701 120.400 -0.118 0.000 2.482 82 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 82 K C -1.037 175.463 176.600 -0.167 0.000 0.969 82 K CA -0.852 55.350 56.287 -0.141 0.000 0.842 82 K CB 2.305 34.682 32.500 -0.206 0.000 1.359 82 K HN 0.281 nan 8.250 nan 0.000 0.441 83 T N 1.784 116.258 114.554 -0.132 0.000 2.786 83 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 83 T C -0.237 174.394 174.700 -0.115 0.000 0.992 83 T CA -0.567 61.465 62.100 -0.113 0.000 0.954 83 T CB 0.429 69.262 68.868 -0.057 0.000 0.934 83 T HN 0.317 nan 8.240 nan 0.000 0.440 84 I N 3.935 124.418 120.570 -0.145 0.000 2.354 84 I HA 0.379 4.548 4.170 -0.000 0.000 0.292 84 I C -0.213 175.899 176.117 -0.008 0.000 0.989 84 I CA -1.042 60.197 61.300 -0.103 0.000 1.188 84 I CB 1.424 39.278 38.000 -0.243 0.000 1.342 84 I HN 0.372 nan 8.210 nan 0.000 0.457 85 I N 7.447 128.056 120.570 0.066 0.000 2.308 85 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 85 I C -0.087 176.129 176.117 0.165 0.000 1.078 85 I CA -0.060 61.299 61.300 0.099 0.000 1.292 85 I CB 0.825 38.880 38.000 0.092 0.000 1.423 85 I HN 0.232 nan 8.210 nan 0.000 0.493 86 V N 6.759 126.785 119.914 0.187 0.000 2.888 86 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 86 V C 0.076 176.358 176.094 0.313 0.000 1.114 86 V CA -0.360 62.107 62.300 0.279 0.000 0.940 86 V CB 2.576 34.582 31.823 0.305 0.000 1.021 86 V HN 0.878 nan 8.190 nan 0.000 0.426 87 T N 3.367 118.132 114.554 0.350 0.000 2.899 87 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 87 T C 1.363 176.265 174.700 0.337 0.000 1.004 87 T CA 0.167 62.471 62.100 0.339 0.000 1.043 87 T CB 1.577 70.594 68.868 0.249 0.000 1.013 87 T HN 1.497 nan 8.240 nan 0.000 0.518 88 A N 1.594 124.647 122.820 0.388 0.000 1.917 88 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 88 A C 2.683 180.373 177.584 0.178 0.000 1.182 88 A CA 2.165 54.420 52.037 0.364 0.000 0.633 88 A CB -1.656 17.610 19.000 0.445 0.000 0.819 88 A HN 1.397 nan 8.150 nan 0.000 0.448 89 A N -1.095 121.747 122.820 0.037 0.000 2.009 89 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 89 A C 1.718 179.147 177.584 -0.259 0.000 1.175 89 A CA 1.794 53.727 52.037 -0.173 0.000 0.651 89 A CB -0.848 17.935 19.000 -0.363 0.000 0.815 89 A HN 0.723 nan 8.150 nan 0.000 0.459 90 H N -1.748 117.419 119.070 0.162 0.000 2.505 90 H HA 0.477 5.033 4.556 -0.000 0.000 0.289 90 H C -0.327 175.119 175.328 0.197 0.000 1.052 90 H CA -0.012 56.154 56.048 0.196 0.000 1.156 90 H CB -0.134 29.784 29.762 0.260 0.000 1.507 90 H HN 0.331 nan 8.280 nan 0.000 0.548 91 L N 1.106 122.428 121.223 0.165 0.000 2.354 91 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 91 L C -0.137 176.778 176.870 0.075 0.000 1.008 91 L CA -1.027 53.821 54.840 0.014 0.000 0.819 91 L CB 2.127 44.007 42.059 -0.298 0.000 1.339 91 L HN -0.098 nan 8.230 nan 0.000 0.420 92 R N 1.491 122.008 120.500 0.027 0.000 2.604 92 R HA 0.445 4.785 4.340 -0.000 0.000 0.281 92 R C -1.035 175.299 176.300 0.057 0.000 1.020 92 R CA -0.924 55.257 56.100 0.135 0.000 0.899 92 R CB 2.254 32.658 30.300 0.174 0.000 1.205 92 R HN 0.587 nan 8.270 nan 0.000 0.450 93 R N 1.442 122.044 120.500 0.169 0.000 2.537 93 R HA 0.032 4.372 4.340 -0.000 0.000 0.280 93 R C 0.350 176.611 176.300 -0.066 0.000 1.058 93 R CA 0.026 56.171 56.100 0.074 0.000 1.057 93 R CB 0.766 31.156 30.300 0.151 0.000 0.973 93 R HN 0.478 nan 8.270 nan 0.000 0.438 94 Q N 2.794 122.445 119.800 -0.249 0.000 2.332 94 Q HA 0.008 4.348 4.340 -0.000 0.000 0.263 94 Q C -0.663 175.300 176.000 -0.061 0.000 0.979 94 Q CA 0.118 55.730 55.803 -0.319 0.000 0.885 94 Q CB 0.658 29.134 28.738 -0.436 0.000 1.218 94 Q HN 0.548 nan 8.270 nan 0.000 0.405 95 E N 0.000 120.224 120.200 0.041 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.427 56.400 0.045 0.000 0.976 95 E CB 0.000 29.710 29.700 0.017 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440