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 1m1k_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 Q N 1.645 121.439 119.800 -0.011 0.000 2.235 2 Q HA 0.797 5.138 4.340 0.000 0.000 0.256 2 Q C -1.419 174.567 176.000 -0.023 0.000 0.951 2 Q CA -0.438 55.348 55.803 -0.028 0.000 0.890 2 Q CB 2.630 31.367 28.738 -0.000 0.000 1.279 2 Q HN 0.878 nan 8.270 nan 0.000 0.444 3 M N 2.772 122.344 119.600 -0.047 0.000 2.322 3 M HA 0.362 4.842 4.480 0.000 0.000 0.286 3 M C -2.711 173.687 176.300 0.163 0.000 1.111 3 M CA -1.767 53.545 55.300 0.021 0.000 0.941 3 M CB 2.800 35.373 32.600 -0.045 0.000 1.671 3 M HN 0.196 nan 8.290 nan 0.000 0.470 4 P HA 0.060 nan 4.420 nan 0.000 0.268 4 P C -0.545 177.025 177.300 0.450 0.000 1.204 4 P CA 0.122 63.403 63.100 0.303 0.000 0.768 4 P CB 0.902 32.775 31.700 0.288 0.000 0.842 5 R N 3.875 124.587 120.500 0.353 0.000 2.115 5 R HA -0.034 4.306 4.340 0.000 0.000 0.230 5 R C 0.628 177.029 176.300 0.169 0.000 1.111 5 R CA 1.504 57.755 56.100 0.251 0.000 0.976 5 R CB 0.083 30.442 30.300 0.098 0.000 0.870 5 R HN 0.482 nan 8.270 nan 0.000 0.445 6 R N -1.102 119.516 120.500 0.197 0.000 2.771 6 R HA 0.442 4.782 4.340 0.000 0.000 0.274 6 R C -1.432 175.013 176.300 0.241 0.000 0.987 6 R CA -0.663 55.496 56.100 0.099 0.000 0.908 6 R CB 2.035 32.366 30.300 0.051 0.000 1.213 6 R HN 0.097 nan 8.270 nan 0.000 0.468 7 F N -1.707 118.344 119.950 0.169 0.000 2.765 7 F HA 0.365 4.892 4.527 0.000 0.000 0.313 7 F C -1.683 174.235 175.800 0.197 0.000 1.136 7 F CA -1.375 56.723 58.000 0.164 0.000 0.952 7 F CB 0.754 39.849 39.000 0.158 0.000 1.268 7 F HN 0.228 nan 8.300 nan 0.000 0.441 8 N N 1.451 120.404 118.700 0.422 0.000 2.530 8 N HA 0.551 5.291 4.740 0.000 0.000 0.273 8 N C -0.461 175.330 175.510 0.468 0.000 1.173 8 N CA 0.413 53.678 53.050 0.358 0.000 0.967 8 N CB 1.608 40.280 38.487 0.308 0.000 1.109 8 N HN 0.901 nan 8.380 nan 0.000 0.453 9 T N 0.376 115.090 114.554 0.267 0.000 2.774 9 T HA 0.078 4.428 4.350 0.000 0.000 0.325 9 T C -1.535 172.908 174.700 -0.427 0.000 1.753 9 T CA -0.696 61.394 62.100 -0.017 0.000 1.024 9 T CB -0.073 68.925 68.868 0.217 0.000 1.628 9 T HN 0.321 nan 8.240 nan 0.000 0.497 10 Y N 1.991 121.732 120.300 -0.932 0.000 2.712 10 Y HA 0.417 4.967 4.550 0.000 0.000 0.333 10 Y C 0.500 176.170 175.900 -0.383 0.000 1.225 10 Y CA 0.068 57.774 58.100 -0.657 0.000 1.499 10 Y CB 0.289 38.480 38.460 -0.449 0.000 1.288 10 Y HN 0.746 nan 8.280 nan 0.000 0.575 11 C N 10.308 129.183 119.300 -0.709 0.000 2.281 11 C HA 0.440 4.900 4.460 0.000 0.000 0.323 11 C C -1.191 173.243 174.990 -0.925 0.000 1.270 11 C CA -2.270 56.442 59.018 -0.511 0.000 1.559 11 C CB 0.465 28.139 27.740 -0.111 0.000 2.239 11 C HN 0.829 nan 8.230 nan 0.000 0.488 12 P HA -0.134 nan 4.420 nan 0.000 0.225 12 P C 0.863 177.898 177.300 -0.442 0.000 1.148 12 P CA 1.591 64.355 63.100 -0.560 0.000 0.779 12 P CB 0.050 31.463 31.700 -0.477 0.000 0.780 13 H N -0.898 118.059 119.070 -0.189 0.000 2.300 13 H HA 0.057 4.613 4.556 0.000 0.000 0.312 13 H C 2.418 177.672 175.328 -0.123 0.000 1.057 13 H CA 0.668 56.652 56.048 -0.106 0.000 1.380 13 H CB -1.157 28.565 29.762 -0.067 0.000 1.424 13 H HN 0.132 nan 8.280 nan 0.000 0.534 14 C N 0.818 120.100 119.300 -0.029 0.000 2.403 14 C HA -0.135 4.325 4.460 0.000 0.000 0.277 14 C C 1.421 176.348 174.990 -0.105 0.000 1.248 14 C CA 1.237 60.214 59.018 -0.069 0.000 1.762 14 C CB -0.952 26.731 27.740 -0.094 0.000 2.014 14 C HN 0.738 nan 8.230 nan 0.000 0.486 15 N N 1.010 119.557 118.700 -0.255 0.000 2.862 15 N HA -0.154 4.586 4.740 0.000 0.000 0.248 15 N C -0.514 174.951 175.510 -0.076 0.000 1.116 15 N CA 1.412 54.337 53.050 -0.209 0.000 0.727 15 N CB -1.218 37.272 38.487 0.004 0.000 1.083 15 N HN 0.910 nan 8.380 nan 0.000 0.555 16 E N -1.296 118.774 120.200 -0.216 0.000 2.388 16 E HA 0.232 4.582 4.350 0.000 0.000 0.282 16 E C -1.243 175.404 176.600 0.078 0.000 1.026 16 E CA -0.813 55.640 56.400 0.089 0.000 0.820 16 E CB 0.436 30.185 29.700 0.083 0.000 1.226 16 E HN 0.158 nan 8.360 nan 0.000 0.432 17 H N 1.056 120.207 119.070 0.135 0.000 2.972 17 H HA 0.214 4.770 4.556 0.000 0.000 0.343 17 H C -0.385 175.000 175.328 0.095 0.000 1.054 17 H CA 1.079 57.216 56.048 0.149 0.000 1.412 17 H CB 0.690 30.550 29.762 0.164 0.000 1.385 17 H HN 0.408 nan 8.280 nan 0.000 0.600 18 Q N 0.703 120.619 119.800 0.193 0.000 2.633 18 Q HA 0.144 4.484 4.340 0.000 0.000 0.289 18 Q C -0.956 175.110 176.000 0.110 0.000 0.940 18 Q CA -0.912 54.946 55.803 0.092 0.000 0.785 18 Q CB 2.398 31.110 28.738 -0.044 0.000 1.467 18 Q HN 0.707 nan 8.270 nan 0.000 0.401 19 E N 1.110 121.326 120.200 0.025 0.000 2.376 19 E HA 0.076 4.426 4.350 0.000 0.000 0.266 19 E C -1.128 175.405 176.600 -0.112 0.000 1.009 19 E CA 0.297 56.707 56.400 0.016 0.000 0.902 19 E CB 0.494 30.197 29.700 0.004 0.000 0.972 19 E HN 0.390 nan 8.360 nan 0.000 0.439 20 H N 2.066 121.012 119.070 -0.206 0.000 2.710 20 H HA 0.331 4.887 4.556 0.000 0.000 0.361 20 H C -0.671 174.498 175.328 -0.265 0.000 1.175 20 H CA -0.717 55.202 56.048 -0.215 0.000 1.206 20 H CB 1.503 31.130 29.762 -0.225 0.000 1.750 20 H HN 0.460 nan 8.280 nan 0.000 0.553 21 E N 1.564 121.734 120.200 -0.049 0.000 2.210 21 E HA 0.387 4.737 4.350 0.000 0.000 0.266 21 E C -1.329 175.214 176.600 -0.094 0.000 0.883 21 E CA -0.780 55.569 56.400 -0.085 0.000 0.761 21 E CB 1.581 31.232 29.700 -0.082 0.000 1.156 21 E HN 0.297 nan 8.360 nan 0.000 0.412 22 V N 4.240 124.094 119.914 -0.101 0.000 2.439 22 V HA 0.364 4.484 4.120 0.000 0.000 0.282 22 V C 0.009 175.923 176.094 -0.300 0.000 1.039 22 V CA -0.366 61.850 62.300 -0.140 0.000 0.913 22 V CB 1.338 33.245 31.823 0.140 0.000 0.983 22 V HN 0.687 nan 8.190 nan 0.000 0.460 23 E N 3.859 123.897 120.200 -0.270 0.000 2.314 23 E HA 0.441 4.791 4.350 0.000 0.000 0.272 23 E C -1.087 175.436 176.600 -0.129 0.000 0.884 23 E CA -0.941 55.285 56.400 -0.291 0.000 0.753 23 E CB 2.031 31.602 29.700 -0.215 0.000 1.213 23 E HN 0.588 nan 8.360 nan 0.000 0.432 24 K N 1.803 122.173 120.400 -0.051 0.000 2.350 24 K HA 0.188 4.508 4.320 0.000 0.000 0.279 24 K C -0.450 176.131 176.600 -0.033 0.000 1.027 24 K CA -0.453 55.844 56.287 0.016 0.000 0.969 24 K CB 1.247 33.792 32.500 0.075 0.000 0.954 24 K HN 0.277 nan 8.250 nan 0.000 0.474 25 V N 4.928 124.821 119.914 -0.034 0.000 2.450 25 V HA -0.011 4.109 4.120 0.000 0.000 0.281 25 V C 0.680 176.762 176.094 -0.021 0.000 1.019 25 V CA 0.202 62.484 62.300 -0.030 0.000 1.062 25 V CB -0.255 31.554 31.823 -0.023 0.000 0.979 25 V HN 0.629 nan 8.190 nan 0.000 0.477 26 R N 3.311 123.797 120.500 -0.022 0.000 2.390 26 R HA 0.339 4.679 4.340 0.000 0.000 0.291 26 R C 0.345 176.639 176.300 -0.011 0.000 1.070 26 R CA -0.347 55.743 56.100 -0.017 0.000 1.014 26 R CB 0.834 31.122 30.300 -0.020 0.000 1.007 26 R HN 0.683 nan 8.270 nan 0.000 0.466 27 S N 1.013 116.708 115.700 -0.008 0.000 2.549 27 S HA 0.107 4.577 4.470 0.000 0.000 0.286 27 S C 0.503 175.102 174.600 -0.002 0.000 1.314 27 S CA -0.397 57.801 58.200 -0.003 0.000 1.062 27 S CB 1.089 64.288 63.200 -0.002 0.000 0.865 27 S HN 0.709 nan 8.310 nan 0.000 0.498 28 G N 1.724 110.525 108.800 0.002 0.000 2.448 28 G HA2 0.442 4.402 3.960 0.000 0.000 0.285 28 G HA3 0.442 4.402 3.960 0.000 0.000 0.285 28 G C -0.321 174.581 174.900 0.004 0.000 1.176 28 G CA -0.672 44.430 45.100 0.003 0.000 0.852 28 G HN 0.645 nan 8.290 nan 0.000 0.530 29 R N 0.403 120.905 120.500 0.003 0.000 2.410 29 R HA 0.219 4.559 4.340 0.000 0.000 0.288 29 R C 0.287 176.590 176.300 0.006 0.000 1.051 29 R CA -0.345 55.757 56.100 0.003 0.000 1.021 29 R CB 0.614 30.914 30.300 0.000 0.000 1.032 29 R HN 0.600 nan 8.270 nan 0.000 0.481 30 Q N 0.699 120.503 119.800 0.006 0.000 2.354 30 Q HA 0.067 4.407 4.340 0.000 0.000 0.244 30 Q C 0.840 176.843 176.000 0.005 0.000 0.969 30 Q CA 0.112 55.921 55.803 0.009 0.000 0.885 30 Q CB 1.538 30.281 28.738 0.009 0.000 1.241 30 Q HN 0.788 nan 8.270 nan 0.000 0.461 31 T N -2.620 111.939 114.554 0.008 0.000 3.051 31 T HA 0.151 4.501 4.350 0.000 0.000 0.255 31 T C 1.245 175.945 174.700 -0.001 0.000 1.085 31 T CA 0.371 62.474 62.100 0.004 0.000 1.109 31 T CB 0.037 68.911 68.868 0.009 0.000 0.921 31 T HN 0.940 nan 8.240 nan 0.000 0.488 32 G N 1.644 110.443 108.800 -0.002 0.000 2.198 32 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 32 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 32 G C 0.448 175.338 174.900 -0.018 0.000 1.025 32 G CA 0.644 45.735 45.100 -0.015 0.000 0.769 32 G HN 0.578 nan 8.290 nan 0.000 0.507 33 M N -1.467 118.132 119.600 -0.002 0.000 2.347 33 M HA 0.271 4.751 4.480 0.000 0.000 0.324 33 M C 0.834 177.150 176.300 0.027 0.000 1.028 33 M CA -0.279 55.023 55.300 0.003 0.000 0.988 33 M CB 0.632 33.237 32.600 0.009 0.000 1.528 33 M HN 0.002 nan 8.290 nan 0.000 0.550 34 K N 0.031 120.453 120.400 0.037 0.000 2.180 34 K HA -0.014 4.306 4.320 0.000 0.000 0.251 34 K C 0.367 177.033 176.600 0.109 0.000 1.014 34 K CA -0.024 56.317 56.287 0.090 0.000 0.913 34 K CB 0.358 32.916 32.500 0.096 0.000 1.008 34 K HN 0.178 nan 8.250 nan 0.000 0.490 35 W N 2.126 123.436 121.300 0.017 0.000 2.318 35 W HA -0.240 4.420 4.660 0.000 0.000 0.313 35 W C 1.479 178.017 176.519 0.031 0.000 1.221 35 W CA 1.417 58.775 57.345 0.021 0.000 1.266 35 W CB -0.337 29.139 29.460 0.028 0.000 1.150 35 W HN 0.609 nan 8.180 nan 0.000 0.496 36 I N 1.320 121.847 120.570 -0.072 0.000 2.423 36 I HA -0.296 3.874 4.170 0.000 0.000 0.254 36 I C 1.854 177.786 176.117 -0.307 0.000 1.151 36 I CA 2.075 63.186 61.300 -0.316 0.000 1.421 36 I CB -0.611 37.426 38.000 0.062 0.000 1.079 36 I HN 0.016 nan 8.210 nan 0.000 0.431 37 D N 0.062 120.346 120.400 -0.194 0.000 2.183 37 D HA -0.099 4.541 4.640 0.000 0.000 0.203 37 D C 2.225 178.365 176.300 -0.267 0.000 0.969 37 D CA 0.827 54.713 54.000 -0.190 0.000 0.842 37 D CB -0.085 40.656 40.800 -0.098 0.000 0.957 37 D HN 0.450 nan 8.370 nan 0.000 0.484 38 R N 0.741 121.071 120.500 -0.284 0.000 2.073 38 R HA -0.065 4.275 4.340 0.000 0.000 0.229 38 R C 2.326 178.400 176.300 -0.376 0.000 1.120 38 R CA 0.590 56.530 56.100 -0.266 0.000 0.967 38 R CB -0.319 29.870 30.300 -0.185 0.000 0.862 38 R HN 0.227 nan 8.270 nan 0.000 0.436 39 Q N 1.376 120.821 119.800 -0.591 0.000 2.124 39 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 39 Q C 2.235 177.860 176.000 -0.625 0.000 0.977 39 Q CA 1.452 56.915 55.803 -0.566 0.000 0.850 39 Q CB 0.031 28.299 28.738 -0.782 0.000 0.901 39 Q HN 0.215 nan 8.270 nan 0.000 0.429 40 R N 0.327 120.296 120.500 -0.885 0.000 2.082 40 R HA -0.190 4.150 4.340 0.000 0.000 0.234 40 R C 1.995 177.879 176.300 -0.693 0.000 1.136 40 R CA 2.073 57.367 56.100 -1.343 0.000 0.935 40 R CB -0.132 29.602 30.300 -0.943 0.000 0.842 40 R HN 0.349 nan 8.270 nan 0.000 0.430 41 E N -0.181 119.760 120.200 -0.431 0.000 2.058 41 E HA -0.245 4.105 4.350 0.000 0.000 0.194 41 E C 2.297 178.766 176.600 -0.219 0.000 0.997 41 E CA 1.237 57.478 56.400 -0.265 0.000 0.801 41 E CB -0.167 29.418 29.700 -0.191 0.000 0.746 41 E HN 0.303 nan 8.360 nan 0.000 0.450 42 R N 0.545 120.912 120.500 -0.221 0.000 2.080 42 R HA -0.114 4.226 4.340 0.000 0.000 0.236 42 R C 1.654 177.889 176.300 -0.108 0.000 1.137 42 R CA 1.472 57.487 56.100 -0.142 0.000 0.943 42 R CB -0.062 30.163 30.300 -0.124 0.000 0.846 42 R HN 0.116 nan 8.270 nan 0.000 0.431 43 N N -0.094 118.527 118.700 -0.132 0.000 2.467 43 N HA 0.000 4.740 4.740 0.000 0.000 0.184 43 N C -0.288 175.208 175.510 -0.023 0.000 1.106 43 N CA 0.371 53.401 53.050 -0.034 0.000 0.892 43 N CB 0.432 38.968 38.487 0.082 0.000 0.969 43 N HN -0.035 nan 8.380 nan 0.000 0.454 44 S N -0.205 115.434 115.700 -0.103 0.000 2.499 44 S HA 0.631 5.102 4.470 0.000 0.000 0.275 44 S C 0.787 175.366 174.600 -0.035 0.000 1.257 44 S CA -0.521 57.646 58.200 -0.054 0.000 1.050 44 S CB 1.542 64.677 63.200 -0.109 0.000 0.937 44 S HN 0.397 nan 8.310 nan 0.000 0.490 45 G N 1.861 110.657 108.800 -0.006 0.000 3.137 45 G HA2 0.552 4.512 3.960 0.000 0.000 0.196 45 G HA3 0.552 4.512 3.960 0.000 0.000 0.196 45 G C -0.761 174.139 174.900 -0.000 0.000 1.135 45 G CA -0.829 44.267 45.100 -0.007 0.000 0.803 45 G HN 0.609 nan 8.290 nan 0.000 0.619 46 I N 1.948 122.519 120.570 0.002 0.000 2.588 46 I HA 0.409 4.579 4.170 0.000 0.000 0.283 46 I C 1.253 177.375 176.117 0.008 0.000 1.119 46 I CA 1.327 62.629 61.300 0.003 0.000 1.419 46 I CB 0.446 38.447 38.000 0.002 0.000 1.394 46 I HN 1.127 nan 8.210 nan 0.000 0.562 47 G N 5.142 113.947 108.800 0.008 0.000 2.698 47 G HA2 -0.319 3.641 3.960 0.000 0.000 0.233 47 G HA3 -0.319 3.641 3.960 0.000 0.000 0.233 47 G C -0.185 174.725 174.900 0.017 0.000 1.352 47 G CA -0.331 44.776 45.100 0.011 0.000 0.879 47 G HN 0.864 nan 8.290 nan 0.000 0.567 48 N N 0.579 119.290 118.700 0.018 0.000 2.293 48 N HA 0.178 4.918 4.740 0.000 0.000 0.253 48 N C 0.486 176.019 175.510 0.039 0.000 1.248 48 N CA 0.889 53.954 53.050 0.024 0.000 0.845 48 N CB 0.353 38.851 38.487 0.018 0.000 1.073 48 N HN 0.439 nan 8.380 nan 0.000 0.464 49 D N 2.743 123.177 120.400 0.058 0.000 2.491 49 D HA 0.194 4.835 4.640 0.000 0.000 0.228 49 D C 1.332 177.704 176.300 0.120 0.000 1.183 49 D CA 0.552 54.615 54.000 0.106 0.000 0.827 49 D CB -0.473 40.412 40.800 0.141 0.000 0.989 49 D HN 0.757 nan 8.370 nan 0.000 0.494 50 G N 2.942 111.770 108.800 0.047 0.000 2.622 50 G HA2 -0.462 3.498 3.960 0.000 0.000 0.307 50 G HA3 -0.462 3.498 3.960 0.000 0.000 0.307 50 G C 1.238 176.094 174.900 -0.073 0.000 1.226 50 G CA 0.886 45.980 45.100 -0.009 0.000 0.997 50 G HN 0.422 nan 8.290 nan 0.000 0.551 51 K N -0.005 120.259 120.400 -0.227 0.000 2.152 51 K HA 0.070 4.390 4.320 0.000 0.000 0.206 51 K C 2.265 178.661 176.600 -0.340 0.000 1.048 51 K CA 2.276 58.341 56.287 -0.369 0.000 0.933 51 K CB -0.335 31.798 32.500 -0.611 0.000 0.721 51 K HN 0.451 nan 8.250 nan 0.000 0.447 52 F N 1.631 121.567 119.950 -0.022 0.000 2.802 52 F HA 0.073 4.600 4.527 0.000 0.000 0.300 52 F C 1.494 177.281 175.800 -0.022 0.000 1.168 52 F CA 0.024 58.006 58.000 -0.029 0.000 1.433 52 F CB 0.325 39.298 39.000 -0.044 0.000 1.115 52 F HN 0.002 nan 8.300 nan 0.000 0.582 53 S N -0.980 114.780 115.700 0.100 0.000 2.540 53 S HA 0.103 4.573 4.470 0.000 0.000 0.218 53 S C 0.789 175.407 174.600 0.029 0.000 0.977 53 S CA -0.240 57.996 58.200 0.061 0.000 0.918 53 S CB 0.081 63.305 63.200 0.041 0.000 0.806 53 S HN 0.173 nan 8.310 nan 0.000 0.496 54 K N 1.495 121.902 120.400 0.012 0.000 2.117 54 K HA 0.481 4.801 4.320 0.000 0.000 0.240 54 K C -0.177 176.430 176.600 0.012 0.000 1.031 54 K CA -0.414 55.873 56.287 -0.002 0.000 0.909 54 K CB 0.867 33.351 32.500 -0.026 0.000 1.097 54 K HN 0.094 nan 8.250 nan 0.000 0.492 55 V N -1.797 118.121 119.914 0.006 0.000 2.962 55 V HA 0.394 4.514 4.120 0.000 0.000 0.313 55 V C -2.565 173.532 176.094 0.006 0.000 1.099 55 V CA -2.379 59.927 62.300 0.010 0.000 0.971 55 V CB 0.845 32.673 31.823 0.009 0.000 1.028 55 V HN 0.625 nan 8.190 nan 0.000 0.430 56 P HA 0.073 nan 4.420 nan 0.000 0.252 56 P C 1.209 178.511 177.300 0.003 0.000 1.126 56 P CA 1.489 64.593 63.100 0.007 0.000 0.777 56 P CB -0.106 31.598 31.700 0.007 0.000 0.711 57 G N 2.701 111.502 108.800 0.002 0.000 2.940 57 G HA2 0.098 4.058 3.960 0.000 0.000 0.215 57 G HA3 0.098 4.058 3.960 0.000 0.000 0.215 57 G C 0.646 175.546 174.900 0.000 0.000 1.322 57 G CA 0.879 45.979 45.100 0.000 0.000 0.781 57 G HN 0.922 nan 8.290 nan 0.000 0.728 58 G N -2.464 106.336 108.800 0.000 0.000 2.356 58 G HA2 0.439 4.399 3.960 0.000 0.000 0.281 58 G HA3 0.439 4.399 3.960 0.000 0.000 0.281 58 G C -2.268 172.632 174.900 -0.001 0.000 1.246 58 G CA 0.133 45.233 45.100 -0.000 0.000 0.889 58 G HN 0.444 nan 8.290 nan 0.000 0.486 59 D N 0.156 120.555 120.400 -0.001 0.000 2.671 59 D HA 0.557 5.197 4.640 0.000 0.000 0.232 59 D C -0.629 175.669 176.300 -0.003 0.000 1.114 59 D CA -0.480 53.518 54.000 -0.003 0.000 0.858 59 D CB 2.741 43.539 40.800 -0.004 0.000 1.544 59 D HN 0.323 nan 8.370 nan 0.000 0.471 60 K N 1.698 122.095 120.400 -0.004 0.000 2.118 60 K HA 0.300 4.620 4.320 0.000 0.000 0.264 60 K C -1.369 175.229 176.600 -0.004 0.000 1.000 60 K CA -1.438 54.848 56.287 -0.003 0.000 0.929 60 K CB 0.777 33.275 32.500 -0.003 0.000 1.021 60 K HN 0.054 nan 8.250 nan 0.000 0.463 61 P HA -0.088 nan 4.420 nan 0.000 0.218 61 P C -0.558 176.740 177.300 -0.005 0.000 1.148 61 P CA 1.078 64.177 63.100 -0.002 0.000 0.822 61 P CB 0.338 32.039 31.700 0.001 0.000 0.784 62 T N 0.535 115.086 114.554 -0.006 0.000 2.952 62 T HA 0.300 4.650 4.350 0.000 0.000 0.305 62 T C -0.390 174.297 174.700 -0.021 0.000 1.064 62 T CA -0.842 61.250 62.100 -0.013 0.000 1.008 62 T CB 2.359 71.224 68.868 -0.005 0.000 1.078 62 T HN -0.153 nan 8.240 nan 0.000 0.459 63 K N 1.990 122.368 120.400 -0.037 0.000 2.090 63 K HA 0.518 4.838 4.320 0.000 0.000 0.249 63 K C 0.103 176.654 176.600 -0.082 0.000 0.995 63 K CA -0.745 55.513 56.287 -0.050 0.000 0.914 63 K CB 1.519 33.988 32.500 -0.052 0.000 1.057 63 K HN 0.449 nan 8.250 nan 0.000 0.462 64 K N 0.594 120.941 120.400 -0.088 0.000 2.090 64 K HA 0.159 4.479 4.320 0.000 0.000 0.250 64 K C -0.079 176.382 176.600 -0.232 0.000 1.004 64 K CA -0.272 55.932 56.287 -0.138 0.000 0.919 64 K CB 0.664 33.119 32.500 -0.075 0.000 1.045 64 K HN 0.353 nan 8.250 nan 0.000 0.471 65 T N 1.825 116.123 114.554 -0.427 0.000 2.817 65 T HA -0.040 4.310 4.350 0.000 0.000 0.295 65 T C -0.469 174.055 174.700 -0.293 0.000 0.958 65 T CA 0.390 62.160 62.100 -0.548 0.000 1.157 65 T CB -0.056 68.067 68.868 -1.240 0.000 0.898 65 T HN 0.371 nan 8.240 nan 0.000 0.536 66 D N 5.198 125.481 120.400 -0.196 0.000 2.479 66 D HA 0.398 5.038 4.640 0.000 0.000 0.247 66 D C -0.395 175.854 176.300 -0.086 0.000 1.119 66 D CA -0.322 53.617 54.000 -0.101 0.000 0.922 66 D CB -0.129 40.629 40.800 -0.070 0.000 1.014 66 D HN 0.378 nan 8.370 nan 0.000 0.510 67 L N 1.329 122.501 121.223 -0.085 0.000 2.271 67 L HA 0.614 4.954 4.340 0.000 0.000 0.265 67 L C 0.352 177.125 176.870 -0.161 0.000 1.013 67 L CA -1.131 53.622 54.840 -0.146 0.000 0.820 67 L CB 1.834 43.728 42.059 -0.276 0.000 1.352 67 L HN -0.088 nan 8.230 nan 0.000 0.443 68 K N 0.336 120.577 120.400 -0.265 0.000 2.378 68 K HA 0.503 4.823 4.320 0.000 0.000 0.252 68 K C -1.892 174.500 176.600 -0.345 0.000 0.931 68 K CA -0.635 55.546 56.287 -0.177 0.000 0.794 68 K CB 2.120 34.569 32.500 -0.084 0.000 1.181 68 K HN 0.294 nan 8.250 nan 0.000 0.425 69 Y N 1.826 122.058 120.300 -0.115 0.000 2.402 69 Y HA 0.325 4.875 4.550 0.000 0.000 0.332 69 Y C 0.013 176.022 175.900 0.181 0.000 0.960 69 Y CA -0.757 57.312 58.100 -0.052 0.000 1.228 69 Y CB 1.207 39.448 38.460 -0.366 0.000 1.120 69 Y HN 0.200 nan 8.280 nan 0.000 0.491 70 R N 2.008 122.646 120.500 0.230 0.000 2.255 70 R HA 0.344 4.684 4.340 0.000 0.000 0.326 70 R C -0.655 175.661 176.300 0.027 0.000 0.986 70 R CA -0.645 55.550 56.100 0.158 0.000 0.847 70 R CB 1.229 31.546 30.300 0.029 0.000 1.111 70 R HN 0.731 nan 8.270 nan 0.000 0.452 71 C N 3.170 122.424 119.300 -0.077 0.000 2.633 71 C HA 0.115 4.575 4.460 0.000 0.000 0.415 71 C C 1.960 176.786 174.990 -0.274 0.000 1.393 71 C CA -0.059 58.674 59.018 -0.475 0.000 1.700 71 C CB -0.496 27.085 27.740 -0.266 0.000 2.541 71 C HN 1.019 nan 8.230 nan 0.000 0.603 72 G N 2.997 111.615 108.800 -0.304 0.000 2.598 72 G HA2 -0.064 3.896 3.960 0.000 0.000 0.215 72 G HA3 -0.064 3.896 3.960 0.000 0.000 0.215 72 G C 1.353 176.184 174.900 -0.115 0.000 1.131 72 G CA 0.842 45.846 45.100 -0.160 0.000 0.785 72 G HN 0.911 nan 8.290 nan 0.000 0.539 73 E N -0.809 119.315 120.200 -0.126 0.000 2.391 73 E HA -0.019 4.331 4.350 0.000 0.000 0.206 73 E C 2.078 178.636 176.600 -0.069 0.000 0.851 73 E CA 0.659 57.010 56.400 -0.082 0.000 1.059 73 E CB 0.162 29.821 29.700 -0.069 0.000 1.065 73 E HN 0.380 nan 8.360 nan 0.000 0.512 74 C N -1.253 118.000 119.300 -0.078 0.000 2.926 74 C HA 0.599 5.059 4.460 0.000 0.000 0.272 74 C C 1.783 176.738 174.990 -0.059 0.000 1.249 74 C CA 0.415 59.398 59.018 -0.059 0.000 1.691 74 C CB -0.319 27.393 27.740 -0.047 0.000 1.983 74 C HN 0.534 nan 8.230 nan 0.000 0.615 75 G N 1.355 110.116 108.800 -0.065 0.000 2.196 75 G HA2 -0.284 3.676 3.960 0.000 0.000 0.268 75 G HA3 -0.284 3.676 3.960 0.000 0.000 0.268 75 G C 0.023 174.905 174.900 -0.030 0.000 0.975 75 G CA 0.739 45.809 45.100 -0.050 0.000 0.648 75 G HN 0.745 nan 8.290 nan 0.000 0.538 76 K N 0.872 121.255 120.400 -0.027 0.000 2.249 76 K HA 0.641 4.962 4.320 0.000 0.000 0.280 76 K C 0.622 177.316 176.600 0.157 0.000 1.033 76 K CA 0.192 56.460 56.287 -0.031 0.000 0.946 76 K CB 1.393 33.732 32.500 -0.269 0.000 1.005 76 K HN 0.424 nan 8.250 nan 0.000 0.469 77 A N 2.807 125.732 122.820 0.175 0.000 2.256 77 A HA 0.472 4.792 4.320 0.000 0.000 0.318 77 A C -0.722 177.135 177.584 0.454 0.000 1.103 77 A CA -0.526 51.691 52.037 0.300 0.000 0.860 77 A CB 0.565 19.662 19.000 0.162 0.000 1.182 77 A HN 0.943 nan 8.150 nan 0.000 0.501 78 H N -0.778 118.455 119.070 0.270 0.000 3.012 78 H HA 0.630 5.186 4.556 0.000 0.000 0.367 78 H C -2.048 173.426 175.328 0.243 0.000 1.211 78 H CA -0.997 55.177 56.048 0.210 0.000 1.139 78 H CB 0.437 30.238 29.762 0.065 0.000 1.838 78 H HN 0.497 nan 8.280 nan 0.000 0.550 79 L N 2.025 123.308 121.223 0.100 0.000 2.344 79 L HA 0.642 4.982 4.340 0.000 0.000 0.272 79 L C 0.489 177.400 176.870 0.068 0.000 1.035 79 L CA -0.809 54.082 54.840 0.085 0.000 0.807 79 L CB 1.395 43.514 42.059 0.100 0.000 1.237 79 L HN 0.501 nan 8.230 nan 0.000 0.442 80 R N 0.417 120.987 120.500 0.116 0.000 2.837 80 R HA 0.365 4.705 4.340 0.000 0.000 0.271 80 R C -0.905 175.482 176.300 0.144 0.000 0.993 80 R CA -1.032 55.117 56.100 0.082 0.000 0.931 80 R CB 2.101 32.368 30.300 -0.055 0.000 1.206 80 R HN 0.556 nan 8.270 nan 0.000 0.474 81 E N 0.166 120.443 120.200 0.128 0.000 2.459 81 E HA 0.037 4.387 4.350 0.000 0.000 0.264 81 E C 0.000 176.725 176.600 0.207 0.000 1.055 81 E CA 0.327 56.810 56.400 0.139 0.000 0.957 81 E CB 0.705 30.483 29.700 0.129 0.000 0.952 81 E HN 0.635 nan 8.360 nan 0.000 0.448 82 G N 1.590 110.475 108.800 0.141 0.000 2.521 82 G HA2 0.510 4.470 3.960 0.000 0.000 0.323 82 G HA3 0.510 4.470 3.960 0.000 0.000 0.323 82 G C -1.619 173.389 174.900 0.181 0.000 1.211 82 G CA -0.719 44.416 45.100 0.058 0.000 0.979 82 G HN 0.620 nan 8.290 nan 0.000 0.490 83 W N -0.188 121.128 121.300 0.027 0.000 3.129 83 W HA 0.666 5.326 4.660 0.000 0.000 0.333 83 W C -0.227 176.295 176.519 0.004 0.000 1.141 83 W CA -1.667 55.685 57.345 0.012 0.000 1.224 83 W CB 0.954 30.418 29.460 0.008 0.000 1.393 83 W HN 0.516 nan 8.180 nan 0.000 0.499 84 R N 2.596 123.163 120.500 0.111 0.000 2.523 84 R HA 0.359 4.699 4.340 0.000 0.000 0.281 84 R C -0.293 176.039 176.300 0.054 0.000 0.969 84 R CA 1.071 57.191 56.100 0.033 0.000 1.093 84 R CB 0.241 30.580 30.300 0.065 0.000 0.917 84 R HN 0.675 nan 8.270 nan 0.000 0.408 85 A N 1.938 124.725 122.820 -0.054 0.000 2.509 85 A HA 0.384 4.704 4.320 0.000 0.000 0.282 85 A C 0.804 178.361 177.584 -0.045 0.000 1.054 85 A CA -0.341 51.679 52.037 -0.029 0.000 0.820 85 A CB 1.491 20.418 19.000 -0.121 0.000 1.333 85 A HN 0.785 nan 8.150 nan 0.000 0.409 86 G N 1.021 109.816 108.800 -0.010 0.000 2.469 86 G HA2 0.007 3.967 3.960 0.000 0.000 0.220 86 G HA3 0.007 3.967 3.960 0.000 0.000 0.220 86 G C 0.803 175.685 174.900 -0.030 0.000 1.136 86 G CA 1.386 46.476 45.100 -0.016 0.000 0.759 86 G HN 0.847 nan 8.290 nan 0.000 0.562 87 R N -1.506 118.974 120.500 -0.034 0.000 2.566 87 R HA 0.517 4.857 4.340 0.000 0.000 0.271 87 R C -2.343 173.913 176.300 -0.073 0.000 1.071 87 R CA -0.831 55.241 56.100 -0.048 0.000 0.915 87 R CB 1.388 31.672 30.300 -0.028 0.000 1.228 87 R HN 0.086 nan 8.270 nan 0.000 0.449 88 L N 2.971 124.122 121.223 -0.120 0.000 2.372 88 L HA 0.498 4.838 4.340 0.000 0.000 0.274 88 L C -1.280 175.423 176.870 -0.277 0.000 0.988 88 L CA -0.018 54.693 54.840 -0.216 0.000 0.833 88 L CB 1.831 43.705 42.059 -0.308 0.000 1.236 88 L HN 0.651 nan 8.230 nan 0.000 0.410 89 E N 4.125 124.165 120.200 -0.267 0.000 2.222 89 E HA 0.455 4.805 4.350 0.000 0.000 0.267 89 E C -1.322 175.128 176.600 -0.250 0.000 0.884 89 E CA -0.575 55.717 56.400 -0.180 0.000 0.764 89 E CB 1.793 31.472 29.700 -0.036 0.000 1.169 89 E HN 0.340 nan 8.360 nan 0.000 0.413 90 F N 1.151 121.124 119.950 0.037 0.000 2.370 90 F HA 0.222 4.749 4.527 0.000 0.000 0.324 90 F C 0.781 176.610 175.800 0.050 0.000 1.116 90 F CA -0.515 57.517 58.000 0.052 0.000 1.123 90 F CB 0.821 39.847 39.000 0.044 0.000 1.238 90 F HN 0.194 nan 8.300 nan 0.000 0.536 91 Q N 2.468 122.422 119.800 0.256 0.000 2.431 91 Q HA 0.338 4.678 4.340 0.000 0.000 0.249 91 Q C -0.703 175.390 176.000 0.154 0.000 1.025 91 Q CA -0.438 55.462 55.803 0.161 0.000 0.835 91 Q CB 1.281 30.091 28.738 0.121 0.000 1.207 91 Q HN 0.684 nan 8.270 nan 0.000 0.490 92 E N 0.000 120.272 120.200 0.120 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.450 56.400 0.084 0.000 0.976 92 E CB 0.000 29.745 29.700 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440