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 3cma_1_3 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 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 Q N 1.161 120.950 119.800 -0.017 0.000 2.252 2 Q HA 0.865 5.205 4.340 0.000 0.000 0.256 2 Q C -1.194 174.779 176.000 -0.046 0.000 1.020 2 Q CA -0.686 55.092 55.803 -0.043 0.000 0.913 2 Q CB 2.651 31.381 28.738 -0.012 0.000 1.286 2 Q HN 0.846 nan 8.270 nan 0.000 0.480 3 M N 1.182 120.748 119.600 -0.057 0.000 2.529 3 M HA 0.249 4.729 4.480 0.000 0.000 0.291 3 M C -2.882 173.484 176.300 0.110 0.000 1.093 3 M CA -1.348 53.946 55.300 -0.009 0.000 0.890 3 M CB 2.658 35.232 32.600 -0.042 0.000 1.794 3 M HN 0.228 nan 8.290 nan 0.000 0.524 4 P HA 0.151 nan 4.420 nan 0.000 0.276 4 P C -0.589 176.999 177.300 0.479 0.000 1.235 4 P CA 0.015 63.291 63.100 0.294 0.000 0.772 4 P CB 1.166 33.023 31.700 0.261 0.000 0.871 5 R N 4.260 124.992 120.500 0.386 0.000 2.120 5 R HA -0.062 4.278 4.340 0.000 0.000 0.234 5 R C 0.520 176.941 176.300 0.201 0.000 1.123 5 R CA 1.534 57.803 56.100 0.282 0.000 0.975 5 R CB 0.055 30.421 30.300 0.110 0.000 0.866 5 R HN 0.503 nan 8.270 nan 0.000 0.446 6 R N -1.037 119.604 120.500 0.234 0.000 2.725 6 R HA 0.462 4.802 4.340 0.000 0.000 0.277 6 R C -1.288 175.192 176.300 0.299 0.000 0.987 6 R CA -0.681 55.501 56.100 0.136 0.000 0.901 6 R CB 1.966 32.310 30.300 0.073 0.000 1.207 6 R HN 0.102 nan 8.270 nan 0.000 0.463 7 F N -2.106 117.944 119.950 0.166 0.000 2.799 7 F HA 0.369 4.896 4.527 0.000 0.000 0.316 7 F C -1.654 174.260 175.800 0.189 0.000 1.155 7 F CA -1.375 56.719 58.000 0.156 0.000 0.916 7 F CB 0.964 40.052 39.000 0.146 0.000 1.294 7 F HN 0.209 nan 8.300 nan 0.000 0.447 8 N N 1.399 120.352 118.700 0.421 0.000 2.520 8 N HA 0.529 5.269 4.740 0.000 0.000 0.273 8 N C -0.552 175.198 175.510 0.402 0.000 1.155 8 N CA 0.406 53.659 53.050 0.338 0.000 0.967 8 N CB 1.683 40.347 38.487 0.295 0.000 1.092 8 N HN 0.879 nan 8.380 nan 0.000 0.457 9 T N 0.624 115.289 114.554 0.185 0.000 2.722 9 T HA 0.115 4.465 4.350 0.000 0.000 0.314 9 T C -1.652 172.733 174.700 -0.525 0.000 1.675 9 T CA -0.656 61.370 62.100 -0.122 0.000 1.003 9 T CB 0.059 68.968 68.868 0.067 0.000 1.602 9 T HN 0.324 nan 8.240 nan 0.000 0.496 10 Y N 1.898 121.637 120.300 -0.935 0.000 2.442 10 Y HA 0.475 5.025 4.550 -0.000 0.000 0.330 10 Y C 0.404 176.080 175.900 -0.373 0.000 1.129 10 Y CA -0.223 57.496 58.100 -0.635 0.000 1.365 10 Y CB 0.292 38.512 38.460 -0.400 0.000 1.233 10 Y HN 0.742 nan 8.280 nan 0.000 0.529 11 C N 10.662 129.553 119.300 -0.683 0.000 2.251 11 C HA 0.436 4.896 4.460 0.000 0.000 0.323 11 C C -1.212 173.237 174.990 -0.902 0.000 1.241 11 C CA -2.412 56.313 59.018 -0.489 0.000 1.601 11 C CB 0.269 27.959 27.740 -0.084 0.000 2.251 11 C HN 0.838 nan 8.230 nan 0.000 0.488 12 P HA -0.135 nan 4.420 nan 0.000 0.228 12 P C 0.862 177.885 177.300 -0.461 0.000 1.151 12 P CA 1.543 64.317 63.100 -0.542 0.000 0.770 12 P CB -0.034 31.404 31.700 -0.435 0.000 0.786 13 H N -1.387 117.573 119.070 -0.183 0.000 2.370 13 H HA 0.095 4.651 4.556 -0.000 0.000 0.304 13 H C 2.112 177.373 175.328 -0.111 0.000 1.055 13 H CA 0.638 56.627 56.048 -0.098 0.000 1.373 13 H CB -0.912 28.817 29.762 -0.056 0.000 1.423 13 H HN 0.187 nan 8.280 nan 0.000 0.533 14 C N 0.758 120.024 119.300 -0.056 0.000 2.468 14 C HA 0.009 4.469 4.460 0.000 0.000 0.277 14 C C 1.414 176.336 174.990 -0.113 0.000 1.400 14 C CA 0.318 59.292 59.018 -0.073 0.000 1.770 14 C CB -0.944 26.744 27.740 -0.087 0.000 1.905 14 C HN 0.692 nan 8.230 nan 0.000 0.519 15 N N 1.426 119.969 118.700 -0.262 0.000 2.776 15 N HA -0.173 4.567 4.740 0.000 0.000 0.250 15 N C -0.455 174.998 175.510 -0.096 0.000 1.112 15 N CA 1.505 54.425 53.050 -0.215 0.000 0.733 15 N CB -1.035 37.466 38.487 0.023 0.000 1.097 15 N HN 0.891 nan 8.380 nan 0.000 0.558 16 E N -1.328 118.723 120.200 -0.248 0.000 2.375 16 E HA 0.317 4.667 4.350 0.000 0.000 0.280 16 E C -1.134 175.491 176.600 0.042 0.000 0.972 16 E CA -0.873 55.557 56.400 0.051 0.000 0.782 16 E CB 0.524 30.262 29.700 0.064 0.000 1.229 16 E HN 0.128 nan 8.360 nan 0.000 0.439 17 H N 0.991 120.113 119.070 0.088 0.000 2.972 17 H HA 0.225 4.781 4.556 0.000 0.000 0.343 17 H C -0.491 174.884 175.328 0.078 0.000 1.054 17 H CA 0.921 57.038 56.048 0.115 0.000 1.412 17 H CB 0.662 30.513 29.762 0.148 0.000 1.385 17 H HN 0.427 nan 8.280 nan 0.000 0.600 18 Q N 0.793 120.698 119.800 0.175 0.000 2.578 18 Q HA 0.140 4.480 4.340 0.000 0.000 0.284 18 Q C -0.980 175.090 176.000 0.117 0.000 0.960 18 Q CA -0.871 54.985 55.803 0.089 0.000 0.809 18 Q CB 2.432 31.147 28.738 -0.038 0.000 1.462 18 Q HN 0.720 nan 8.270 nan 0.000 0.392 19 E N 0.908 121.132 120.200 0.039 0.000 2.384 19 E HA 0.072 4.422 4.350 0.000 0.000 0.266 19 E C -1.085 175.457 176.600 -0.098 0.000 1.012 19 E CA 0.455 56.877 56.400 0.037 0.000 0.901 19 E CB 0.494 30.205 29.700 0.019 0.000 0.967 19 E HN 0.367 nan 8.360 nan 0.000 0.435 20 H N 1.761 120.719 119.070 -0.187 0.000 2.812 20 H HA 0.390 4.946 4.556 -0.000 0.000 0.355 20 H C -0.807 174.375 175.328 -0.243 0.000 1.207 20 H CA -0.793 55.131 56.048 -0.207 0.000 1.217 20 H CB 1.506 31.118 29.762 -0.250 0.000 1.874 20 H HN 0.470 nan 8.280 nan 0.000 0.581 21 E N 1.306 121.477 120.200 -0.049 0.000 2.246 21 E HA 0.394 4.744 4.350 0.000 0.000 0.266 21 E C -1.375 175.158 176.600 -0.111 0.000 0.880 21 E CA -0.693 55.657 56.400 -0.083 0.000 0.762 21 E CB 1.764 31.416 29.700 -0.080 0.000 1.180 21 E HN 0.291 nan 8.360 nan 0.000 0.416 22 V N 3.830 123.680 119.914 -0.106 0.000 2.567 22 V HA 0.398 4.518 4.120 0.000 0.000 0.289 22 V C 0.079 175.990 176.094 -0.306 0.000 1.049 22 V CA -0.200 62.005 62.300 -0.158 0.000 0.969 22 V CB 1.427 33.346 31.823 0.160 0.000 0.995 22 V HN 0.732 nan 8.190 nan 0.000 0.471 23 E N 3.029 123.057 120.200 -0.286 0.000 2.366 23 E HA 0.423 4.773 4.350 0.000 0.000 0.278 23 E C -1.308 175.203 176.600 -0.148 0.000 0.923 23 E CA -0.940 55.271 56.400 -0.314 0.000 0.761 23 E CB 2.031 31.592 29.700 -0.232 0.000 1.231 23 E HN 0.587 nan 8.360 nan 0.000 0.443 24 K N 1.971 122.319 120.400 -0.087 0.000 2.312 24 K HA 0.215 4.535 4.320 0.000 0.000 0.287 24 K C -0.517 176.060 176.600 -0.038 0.000 1.062 24 K CA -0.493 55.791 56.287 -0.004 0.000 0.934 24 K CB 1.268 33.801 32.500 0.055 0.000 1.027 24 K HN 0.267 nan 8.250 nan 0.000 0.478 25 V N 4.982 124.876 119.914 -0.034 0.000 2.475 25 V HA -0.084 4.036 4.120 0.000 0.000 0.292 25 V C 0.685 176.767 176.094 -0.020 0.000 1.003 25 V CA 0.446 62.730 62.300 -0.027 0.000 1.120 25 V CB -0.569 31.245 31.823 -0.014 0.000 0.937 25 V HN 0.644 nan 8.190 nan 0.000 0.476 26 R N 3.398 123.885 120.500 -0.022 0.000 2.357 26 R HA 0.354 4.694 4.340 0.000 0.000 0.296 26 R C 0.404 176.698 176.300 -0.010 0.000 1.052 26 R CA -0.374 55.716 56.100 -0.017 0.000 0.988 26 R CB 0.821 31.108 30.300 -0.021 0.000 1.025 26 R HN 0.691 nan 8.270 nan 0.000 0.469 27 S N 1.012 116.708 115.700 -0.007 0.000 2.552 27 S HA 0.082 4.552 4.470 0.000 0.000 0.289 27 S C 0.458 175.057 174.600 -0.001 0.000 1.304 27 S CA -0.291 57.908 58.200 -0.002 0.000 1.063 27 S CB 0.911 64.111 63.200 -0.000 0.000 0.848 27 S HN 0.711 nan 8.310 nan 0.000 0.499 28 G N 2.118 110.920 108.800 0.003 0.000 2.395 28 G HA2 0.427 4.387 3.960 0.000 0.000 0.283 28 G HA3 0.427 4.387 3.960 0.000 0.000 0.283 28 G C -0.278 174.625 174.900 0.005 0.000 1.178 28 G CA -0.688 44.414 45.100 0.003 0.000 0.837 28 G HN 0.647 nan 8.290 nan 0.000 0.518 29 R N 0.971 121.473 120.500 0.003 0.000 2.490 29 R HA 0.175 4.515 4.340 0.000 0.000 0.280 29 R C 0.559 176.862 176.300 0.006 0.000 1.077 29 R CA -0.073 56.029 56.100 0.003 0.000 1.065 29 R CB 0.525 30.825 30.300 -0.000 0.000 1.003 29 R HN 0.632 nan 8.270 nan 0.000 0.470 30 Q N -0.201 119.603 119.800 0.006 0.000 2.317 30 Q HA 0.072 4.412 4.340 0.000 0.000 0.229 30 Q C 0.894 176.897 176.000 0.005 0.000 0.984 30 Q CA 0.169 55.977 55.803 0.009 0.000 0.911 30 Q CB 1.338 30.082 28.738 0.010 0.000 1.217 30 Q HN 0.775 nan 8.270 nan 0.000 0.501 31 T N -3.374 111.185 114.554 0.008 0.000 3.001 31 T HA 0.219 4.569 4.350 0.000 0.000 0.251 31 T C 1.144 175.844 174.700 -0.001 0.000 1.040 31 T CA 0.304 62.407 62.100 0.004 0.000 0.985 31 T CB 0.178 69.052 68.868 0.009 0.000 1.011 31 T HN 0.912 nan 8.240 nan 0.000 0.509 32 G N 1.923 110.721 108.800 -0.003 0.000 2.225 32 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 32 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 32 G C 0.394 175.283 174.900 -0.018 0.000 1.024 32 G CA 0.708 45.799 45.100 -0.016 0.000 0.784 32 G HN 0.586 nan 8.290 nan 0.000 0.507 33 M N -1.610 117.989 119.600 -0.001 0.000 2.504 33 M HA 0.271 4.751 4.480 0.000 0.000 0.370 33 M C 0.653 176.971 176.300 0.030 0.000 1.110 33 M CA -0.319 54.984 55.300 0.005 0.000 0.938 33 M CB 0.737 33.343 32.600 0.010 0.000 1.460 33 M HN -0.001 nan 8.290 nan 0.000 0.535 34 K N -0.126 120.298 120.400 0.040 0.000 2.102 34 K HA 0.077 4.397 4.320 0.000 0.000 0.244 34 K C 0.328 177.000 176.600 0.120 0.000 1.021 34 K CA -0.199 56.144 56.287 0.094 0.000 0.913 34 K CB 0.479 33.039 32.500 0.101 0.000 1.062 34 K HN 0.187 nan 8.250 nan 0.000 0.485 35 W N 1.916 123.228 121.300 0.020 0.000 2.318 35 W HA -0.243 4.417 4.660 0.000 0.000 0.313 35 W C 1.471 178.012 176.519 0.038 0.000 1.221 35 W CA 1.392 58.753 57.345 0.025 0.000 1.266 35 W CB -0.272 29.206 29.460 0.030 0.000 1.150 35 W HN 0.605 nan 8.180 nan 0.000 0.496 36 I N 1.592 122.185 120.570 0.040 0.000 2.151 36 I HA -0.349 3.821 4.170 0.000 0.000 0.243 36 I C 2.041 177.996 176.117 -0.271 0.000 1.080 36 I CA 2.318 63.504 61.300 -0.190 0.000 1.339 36 I CB -0.884 37.184 38.000 0.115 0.000 1.039 36 I HN 0.012 nan 8.210 nan 0.000 0.409 37 D N 0.301 120.608 120.400 -0.155 0.000 2.123 37 D HA -0.206 4.434 4.640 0.000 0.000 0.196 37 D C 2.292 178.436 176.300 -0.258 0.000 0.992 37 D CA 1.377 55.274 54.000 -0.172 0.000 0.833 37 D CB -0.268 40.478 40.800 -0.090 0.000 0.954 37 D HN 0.479 nan 8.370 nan 0.000 0.455 38 R N 0.540 120.876 120.500 -0.274 0.000 2.092 38 R HA -0.065 4.275 4.340 0.000 0.000 0.231 38 R C 2.355 178.423 176.300 -0.387 0.000 1.119 38 R CA 0.600 56.535 56.100 -0.274 0.000 0.970 38 R CB -0.259 29.921 30.300 -0.201 0.000 0.864 38 R HN 0.263 nan 8.270 nan 0.000 0.440 39 Q N 1.162 120.595 119.800 -0.611 0.000 2.167 39 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 39 Q C 2.181 177.869 176.000 -0.521 0.000 0.970 39 Q CA 1.201 56.656 55.803 -0.580 0.000 0.855 39 Q CB 0.123 28.317 28.738 -0.905 0.000 0.911 39 Q HN 0.232 nan 8.270 nan 0.000 0.438 40 R N 0.405 120.449 120.500 -0.761 0.000 2.062 40 R HA -0.142 4.198 4.340 0.000 0.000 0.231 40 R C 1.865 177.758 176.300 -0.678 0.000 1.136 40 R CA 1.763 57.074 56.100 -1.315 0.000 0.948 40 R CB -0.069 29.586 30.300 -1.075 0.000 0.845 40 R HN 0.264 nan 8.270 nan 0.000 0.430 41 E N -0.098 119.845 120.200 -0.428 0.000 2.097 41 E HA -0.234 4.116 4.350 0.000 0.000 0.196 41 E C 2.275 178.745 176.600 -0.217 0.000 1.000 41 E CA 1.307 57.548 56.400 -0.265 0.000 0.804 41 E CB -0.062 29.521 29.700 -0.194 0.000 0.740 41 E HN 0.304 nan 8.360 nan 0.000 0.454 42 R N 0.465 120.831 120.500 -0.224 0.000 2.061 42 R HA -0.054 4.286 4.340 0.000 0.000 0.230 42 R C 1.389 177.626 176.300 -0.105 0.000 1.140 42 R CA 1.276 57.292 56.100 -0.141 0.000 0.940 42 R CB -0.046 30.179 30.300 -0.126 0.000 0.839 42 R HN 0.108 nan 8.270 nan 0.000 0.429 43 N N 0.123 118.756 118.700 -0.111 0.000 2.383 43 N HA 0.015 4.755 4.740 0.000 0.000 0.192 43 N C -0.683 174.826 175.510 -0.002 0.000 1.141 43 N CA 0.345 53.390 53.050 -0.008 0.000 0.851 43 N CB 0.790 39.351 38.487 0.123 0.000 0.976 43 N HN -0.059 nan 8.380 nan 0.000 0.465 44 S N -0.183 115.461 115.700 -0.093 0.000 2.423 44 S HA 0.599 5.069 4.470 0.000 0.000 0.317 44 S C 0.890 175.465 174.600 -0.041 0.000 1.065 44 S CA -0.789 57.376 58.200 -0.059 0.000 1.111 44 S CB 1.489 64.605 63.200 -0.139 0.000 0.968 44 S HN 0.401 nan 8.310 nan 0.000 0.474 45 G N 2.699 111.494 108.800 -0.009 0.000 2.851 45 G HA2 0.533 4.493 3.960 0.000 0.000 0.208 45 G HA3 0.533 4.493 3.960 0.000 0.000 0.208 45 G C -0.357 174.541 174.900 -0.004 0.000 1.894 45 G CA -0.382 44.712 45.100 -0.010 0.000 0.732 45 G HN 0.571 nan 8.290 nan 0.000 0.802 46 I N 1.163 121.734 120.570 0.002 0.000 2.412 46 I HA 0.543 4.713 4.170 0.000 0.000 0.296 46 I C 0.927 177.050 176.117 0.009 0.000 0.987 46 I CA 0.365 61.667 61.300 0.004 0.000 1.180 46 I CB 1.450 39.452 38.000 0.002 0.000 1.340 46 I HN 0.932 nan 8.210 nan 0.000 0.455 47 G N 5.567 114.372 108.800 0.009 0.000 2.512 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.240 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.240 47 G C -0.343 174.567 174.900 0.018 0.000 1.246 47 G CA -0.256 44.851 45.100 0.012 0.000 0.919 47 G HN 0.721 nan 8.290 nan 0.000 0.577 48 N N 1.126 119.838 118.700 0.021 0.000 2.482 48 N HA 0.446 5.186 4.740 0.000 0.000 0.260 48 N C -0.034 175.502 175.510 0.043 0.000 1.236 48 N CA 0.380 53.446 53.050 0.028 0.000 0.938 48 N CB 0.610 39.109 38.487 0.020 0.000 1.128 48 N HN 0.416 nan 8.380 nan 0.000 0.448 49 D N 1.847 122.287 120.400 0.066 0.000 2.696 49 D HA 0.221 4.861 4.640 0.000 0.000 0.269 49 D C 1.114 177.478 176.300 0.108 0.000 1.319 49 D CA 0.119 54.189 54.000 0.117 0.000 0.826 49 D CB -0.154 40.751 40.800 0.175 0.000 1.086 49 D HN 0.760 nan 8.370 nan 0.000 0.481 50 G N 3.259 112.080 108.800 0.035 0.000 2.627 50 G HA2 -0.469 3.491 3.960 0.000 0.000 0.312 50 G HA3 -0.469 3.491 3.960 0.000 0.000 0.312 50 G C 1.270 176.120 174.900 -0.083 0.000 1.299 50 G CA 1.001 46.086 45.100 -0.025 0.000 0.989 50 G HN 0.416 nan 8.290 nan 0.000 0.547 51 K N -0.316 119.954 120.400 -0.217 0.000 2.189 51 K HA -0.123 4.197 4.320 0.000 0.000 0.207 51 K C 2.213 178.631 176.600 -0.304 0.000 1.046 51 K CA 2.651 58.745 56.287 -0.323 0.000 0.928 51 K CB -0.446 31.746 32.500 -0.513 0.000 0.720 51 K HN 0.472 nan 8.250 nan 0.000 0.458 52 F N 1.256 121.197 119.950 -0.016 0.000 2.802 52 F HA 0.075 4.602 4.527 -0.000 0.000 0.300 52 F C 1.518 177.308 175.800 -0.018 0.000 1.168 52 F CA 0.022 58.008 58.000 -0.023 0.000 1.433 52 F CB 0.402 39.379 39.000 -0.037 0.000 1.115 52 F HN 0.003 nan 8.300 nan 0.000 0.582 53 S N -0.951 114.811 115.700 0.104 0.000 2.539 53 S HA 0.118 4.588 4.470 0.000 0.000 0.221 53 S C 0.684 175.304 174.600 0.033 0.000 0.987 53 S CA -0.318 57.922 58.200 0.066 0.000 0.929 53 S CB 0.082 63.311 63.200 0.048 0.000 0.832 53 S HN 0.146 nan 8.310 nan 0.000 0.492 54 K N 1.678 122.089 120.400 0.018 0.000 2.102 54 K HA 0.478 4.798 4.320 0.000 0.000 0.244 54 K C -0.254 176.356 176.600 0.016 0.000 1.021 54 K CA -0.415 55.875 56.287 0.005 0.000 0.913 54 K CB 0.897 33.387 32.500 -0.016 0.000 1.062 54 K HN 0.088 nan 8.250 nan 0.000 0.485 55 V N -1.441 118.479 119.914 0.010 0.000 2.686 55 V HA 0.345 4.465 4.120 0.000 0.000 0.306 55 V C -2.579 173.520 176.094 0.009 0.000 1.065 55 V CA -2.247 60.061 62.300 0.013 0.000 0.894 55 V CB 0.777 32.608 31.823 0.012 0.000 1.004 55 V HN 0.674 nan 8.190 nan 0.000 0.424 56 P HA 0.049 nan 4.420 nan 0.000 0.262 56 P C 0.623 177.926 177.300 0.005 0.000 1.110 56 P CA 1.659 64.764 63.100 0.008 0.000 0.752 56 P CB -0.061 31.644 31.700 0.009 0.000 0.695 57 G N 1.904 110.707 108.800 0.004 0.000 2.508 57 G HA2 0.541 4.501 3.960 0.000 0.000 0.278 57 G HA3 0.541 4.501 3.960 0.000 0.000 0.278 57 G C 0.554 175.455 174.900 0.002 0.000 1.389 57 G CA -0.237 44.864 45.100 0.002 0.000 1.050 57 G HN 0.708 nan 8.290 nan 0.000 0.522 58 G N -1.607 107.194 108.800 0.001 0.000 2.494 58 G HA2 0.481 4.441 3.960 0.000 0.000 0.270 58 G HA3 0.481 4.441 3.960 0.000 0.000 0.270 58 G C -0.893 174.007 174.900 -0.000 0.000 1.423 58 G CA -0.332 44.769 45.100 0.000 0.000 1.055 58 G HN 0.473 nan 8.290 nan 0.000 0.536 59 D N -1.161 119.238 120.400 -0.001 0.000 2.645 59 D HA 0.404 5.044 4.640 0.000 0.000 0.228 59 D C -0.602 175.696 176.300 -0.003 0.000 1.148 59 D CA -0.649 53.349 54.000 -0.003 0.000 0.860 59 D CB 2.366 43.163 40.800 -0.004 0.000 1.548 59 D HN 0.128 nan 8.370 nan 0.000 0.460 60 K N 1.654 122.051 120.400 -0.004 0.000 2.237 60 K HA 0.266 4.586 4.320 0.000 0.000 0.270 60 K C -1.327 175.269 176.600 -0.006 0.000 1.015 60 K CA -1.353 54.931 56.287 -0.004 0.000 0.949 60 K CB 0.623 33.120 32.500 -0.004 0.000 0.976 60 K HN 0.061 nan 8.250 nan 0.000 0.472 61 P HA -0.127 nan 4.420 nan 0.000 0.216 61 P C -0.454 176.840 177.300 -0.010 0.000 1.150 61 P CA 1.260 64.357 63.100 -0.006 0.000 0.843 61 P CB 0.263 31.962 31.700 -0.002 0.000 0.787 62 T N 0.422 114.968 114.554 -0.012 0.000 2.909 62 T HA 0.366 4.716 4.350 0.000 0.000 0.299 62 T C -0.342 174.340 174.700 -0.030 0.000 1.073 62 T CA -0.824 61.262 62.100 -0.022 0.000 0.999 62 T CB 2.400 71.257 68.868 -0.019 0.000 1.098 62 T HN -0.141 nan 8.240 nan 0.000 0.477 63 K N 1.841 122.212 120.400 -0.048 0.000 2.123 63 K HA 0.535 4.855 4.320 0.000 0.000 0.248 63 K C -0.082 176.462 176.600 -0.094 0.000 0.969 63 K CA -0.848 55.405 56.287 -0.057 0.000 0.882 63 K CB 1.831 34.296 32.500 -0.057 0.000 1.080 63 K HN 0.452 nan 8.250 nan 0.000 0.441 64 K N 0.847 121.194 120.400 -0.089 0.000 2.107 64 K HA 0.184 4.504 4.320 0.000 0.000 0.251 64 K C -0.120 176.346 176.600 -0.223 0.000 1.012 64 K CA -0.279 55.926 56.287 -0.136 0.000 0.920 64 K CB 0.524 32.992 32.500 -0.055 0.000 1.033 64 K HN 0.432 nan 8.250 nan 0.000 0.478 65 T N 1.400 115.709 114.554 -0.409 0.000 2.928 65 T HA -0.026 4.324 4.350 0.000 0.000 0.305 65 T C -0.188 174.381 174.700 -0.219 0.000 1.035 65 T CA 0.157 61.962 62.100 -0.490 0.000 1.145 65 T CB 0.228 68.464 68.868 -1.053 0.000 0.963 65 T HN 0.399 nan 8.240 nan 0.000 0.545 66 D N 3.412 123.721 120.400 -0.151 0.000 2.446 66 D HA 0.446 5.086 4.640 0.000 0.000 0.251 66 D C -0.671 175.600 176.300 -0.048 0.000 1.137 66 D CA -0.361 53.603 54.000 -0.060 0.000 0.890 66 D CB 0.182 40.954 40.800 -0.046 0.000 1.071 66 D HN 0.396 nan 8.370 nan 0.000 0.528 67 L N 1.422 122.628 121.223 -0.029 0.000 2.303 67 L HA 0.594 4.935 4.340 0.000 0.000 0.256 67 L C 0.125 176.916 176.870 -0.132 0.000 1.034 67 L CA -1.051 53.724 54.840 -0.109 0.000 0.832 67 L CB 2.271 44.188 42.059 -0.237 0.000 1.403 67 L HN -0.096 nan 8.230 nan 0.000 0.419 68 K N 0.744 120.997 120.400 -0.243 0.000 2.376 68 K HA 0.486 4.806 4.320 0.000 0.000 0.257 68 K C -1.861 174.548 176.600 -0.319 0.000 0.939 68 K CA -0.604 55.588 56.287 -0.160 0.000 0.809 68 K CB 1.906 34.358 32.500 -0.081 0.000 1.121 68 K HN 0.309 nan 8.250 nan 0.000 0.425 69 Y N 2.119 122.334 120.300 -0.141 0.000 2.491 69 Y HA 0.296 4.846 4.550 0.000 0.000 0.334 69 Y C 0.226 176.172 175.900 0.078 0.000 0.969 69 Y CA -0.700 57.317 58.100 -0.138 0.000 1.241 69 Y CB 0.928 39.088 38.460 -0.499 0.000 1.105 69 Y HN 0.195 nan 8.280 nan 0.000 0.503 70 R N 2.100 122.701 120.500 0.169 0.000 2.207 70 R HA 0.309 4.649 4.340 0.000 0.000 0.334 70 R C -0.575 175.722 176.300 -0.006 0.000 1.013 70 R CA -0.601 55.569 56.100 0.117 0.000 0.858 70 R CB 1.036 31.339 30.300 0.005 0.000 1.094 70 R HN 0.747 nan 8.270 nan 0.000 0.457 71 C N 3.090 122.312 119.300 -0.129 0.000 2.634 71 C HA 0.095 4.555 4.460 0.000 0.000 0.418 71 C C 1.997 176.804 174.990 -0.305 0.000 1.373 71 C CA -0.079 58.601 59.018 -0.563 0.000 1.756 71 C CB -0.392 27.146 27.740 -0.337 0.000 2.589 71 C HN 1.014 nan 8.230 nan 0.000 0.602 72 G N 3.347 111.953 108.800 -0.322 0.000 2.776 72 G HA2 -0.028 3.932 3.960 0.000 0.000 0.209 72 G HA3 -0.028 3.932 3.960 0.000 0.000 0.209 72 G C 1.056 175.885 174.900 -0.118 0.000 1.145 72 G CA 1.007 46.009 45.100 -0.164 0.000 0.791 72 G HN 0.923 nan 8.290 nan 0.000 0.530 73 E N -1.017 119.105 120.200 -0.130 0.000 2.645 73 E HA -0.049 4.301 4.350 0.000 0.000 0.198 73 E C 2.506 179.063 176.600 -0.071 0.000 1.091 73 E CA 0.379 56.728 56.400 -0.084 0.000 1.096 73 E CB -0.498 29.159 29.700 -0.072 0.000 2.013 73 E HN 0.199 nan 8.360 nan 0.000 0.537 74 C N 0.761 120.019 119.300 -0.069 0.000 2.409 74 C HA 0.294 4.754 4.460 0.000 0.000 0.288 74 C C 1.864 176.818 174.990 -0.060 0.000 1.395 74 C CA 0.428 59.413 59.018 -0.055 0.000 1.792 74 C CB -1.501 26.213 27.740 -0.044 0.000 1.847 74 C HN 0.767 nan 8.230 nan 0.000 0.534 75 G N 0.428 109.187 108.800 -0.069 0.000 2.153 75 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 75 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 75 G C -0.055 174.819 174.900 -0.044 0.000 0.994 75 G CA 0.557 45.621 45.100 -0.060 0.000 0.698 75 G HN 0.772 nan 8.290 nan 0.000 0.521 76 K N 0.029 120.411 120.400 -0.031 0.000 2.095 76 K HA 0.754 5.074 4.320 0.000 0.000 0.252 76 K C 0.771 177.442 176.600 0.118 0.000 0.977 76 K CA -0.078 56.197 56.287 -0.021 0.000 0.900 76 K CB 1.503 33.887 32.500 -0.193 0.000 1.060 76 K HN 0.386 nan 8.250 nan 0.000 0.449 77 A N 1.362 124.264 122.820 0.137 0.000 0.000 77 A HA 0.788 5.108 4.320 0.000 0.000 0.000 77 A C -0.110 177.708 177.584 0.390 0.000 0.000 77 A CA 0.178 52.342 52.037 0.212 0.000 0.000 77 A CB 0.284 19.350 19.000 0.111 0.000 0.000 77 A HN 1.069 nan 8.150 nan 0.000 0.000 78 H N -1.823 nan 119.070 nan 0.000 0.000 78 H HA 0.575 5.131 4.556 0.000 0.000 0.000 78 H C -2.027 173.448 175.328 0.245 0.000 0.000 78 H CA -0.545 55.626 56.048 0.205 0.000 0.000 78 H CB -0.054 29.744 29.762 0.060 0.000 0.000 78 H HN 0.564 nan 8.280 nan 0.000 0.000 79 L N 0.956 122.272 121.223 0.155 0.000 2.322 79 L HA 0.753 5.093 4.340 0.000 0.000 0.269 79 L C 0.124 177.066 176.870 0.120 0.000 1.012 79 L CA -0.822 54.106 54.840 0.146 0.000 0.815 79 L CB 2.016 44.156 42.059 0.135 0.000 1.295 79 L HN 0.598 nan 8.230 nan 0.000 0.438 80 R N -0.224 120.372 120.500 0.160 0.000 2.869 80 R HA 0.407 4.747 4.340 0.000 0.000 0.263 80 R C -1.071 175.326 176.300 0.163 0.000 1.066 80 R CA -1.044 55.120 56.100 0.107 0.000 0.960 80 R CB 1.813 32.099 30.300 -0.024 0.000 1.221 80 R HN 0.529 nan 8.270 nan 0.000 0.474 81 E N 0.037 120.322 120.200 0.142 0.000 2.422 81 E HA 0.136 4.486 4.350 0.000 0.000 0.260 81 E C -0.020 176.723 176.600 0.238 0.000 1.108 81 E CA 0.092 56.583 56.400 0.153 0.000 0.943 81 E CB 0.662 30.439 29.700 0.128 0.000 0.961 81 E HN 0.602 nan 8.360 nan 0.000 0.443 82 G N 0.964 109.880 108.800 0.193 0.000 2.441 82 G HA2 0.479 4.439 3.960 0.000 0.000 0.334 82 G HA3 0.479 4.439 3.960 0.000 0.000 0.334 82 G C -1.589 173.468 174.900 0.261 0.000 1.161 82 G CA -0.819 44.388 45.100 0.178 0.000 0.935 82 G HN 0.587 nan 8.290 nan 0.000 0.488 83 W N 0.665 121.986 121.300 0.035 0.000 2.736 83 W HA 0.686 5.346 4.660 0.000 0.000 0.335 83 W C 0.009 176.534 176.519 0.010 0.000 1.059 83 W CA -1.606 55.750 57.345 0.018 0.000 1.226 83 W CB 1.138 30.606 29.460 0.013 0.000 1.416 83 W HN 0.382 nan 8.180 nan 0.000 0.505 84 R N 2.704 123.261 120.500 0.095 0.000 2.486 84 R HA 0.327 4.667 4.340 0.000 0.000 0.303 84 R C -0.356 175.925 176.300 -0.032 0.000 0.958 84 R CA 0.591 56.688 56.100 -0.005 0.000 1.077 84 R CB 0.141 30.468 30.300 0.045 0.000 0.921 84 R HN 0.636 nan 8.270 nan 0.000 0.406 85 A N 2.195 124.922 122.820 -0.155 0.000 2.414 85 A HA 0.434 4.754 4.320 0.000 0.000 0.286 85 A C 0.939 178.464 177.584 -0.097 0.000 1.073 85 A CA -0.457 51.501 52.037 -0.132 0.000 0.727 85 A CB 1.692 20.502 19.000 -0.318 0.000 1.215 85 A HN 0.777 nan 8.150 nan 0.000 0.430 86 G N 0.989 109.764 108.800 -0.042 0.000 2.442 86 G HA2 0.025 3.985 3.960 0.000 0.000 0.219 86 G HA3 0.025 3.985 3.960 0.000 0.000 0.219 86 G C 0.827 175.698 174.900 -0.050 0.000 1.141 86 G CA 1.097 46.175 45.100 -0.036 0.000 0.763 86 G HN 0.777 nan 8.290 nan 0.000 0.554 87 R N -1.562 118.903 120.500 -0.057 0.000 2.643 87 R HA 0.537 4.877 4.340 0.000 0.000 0.269 87 R C -2.361 173.881 176.300 -0.096 0.000 1.037 87 R CA -0.820 55.240 56.100 -0.066 0.000 0.894 87 R CB 1.628 31.904 30.300 -0.040 0.000 1.238 87 R HN 0.107 nan 8.270 nan 0.000 0.459 88 L N 2.437 123.581 121.223 -0.131 0.000 2.446 88 L HA 0.470 4.810 4.340 0.000 0.000 0.268 88 L C -1.408 175.301 176.870 -0.268 0.000 0.975 88 L CA -0.034 54.673 54.840 -0.221 0.000 0.848 88 L CB 1.868 43.737 42.059 -0.316 0.000 1.225 88 L HN 0.620 nan 8.230 nan 0.000 0.410 89 E N 4.127 124.175 120.200 -0.253 0.000 2.187 89 E HA 0.456 4.806 4.350 0.000 0.000 0.268 89 E C -1.388 175.063 176.600 -0.247 0.000 0.896 89 E CA -0.563 55.736 56.400 -0.168 0.000 0.766 89 E CB 1.645 31.323 29.700 -0.036 0.000 1.142 89 E HN 0.365 nan 8.360 nan 0.000 0.408 90 F N 1.679 121.650 119.950 0.036 0.000 2.396 90 F HA 0.170 4.697 4.527 -0.000 0.000 0.343 90 F C 0.797 176.626 175.800 0.048 0.000 1.104 90 F CA -0.569 57.463 58.000 0.052 0.000 1.161 90 F CB 0.822 39.850 39.000 0.047 0.000 1.146 90 F HN 0.195 nan 8.300 nan 0.000 0.522 91 Q N 3.996 123.926 119.800 0.216 0.000 2.389 91 Q HA 0.334 4.674 4.340 0.000 0.000 0.244 91 Q C -0.519 175.572 176.000 0.153 0.000 1.056 91 Q CA -0.271 55.619 55.803 0.144 0.000 0.908 91 Q CB 0.633 29.432 28.738 0.102 0.000 1.273 91 Q HN 0.733 nan 8.270 nan 0.000 0.471 92 E N 0.000 120.275 120.200 0.125 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.455 56.400 0.092 0.000 0.976 92 E CB 0.000 29.749 29.700 0.082 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440