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 1vq7_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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.647 32.600 0.077 0.000 1.302 2 Q N 1.567 121.356 119.800 -0.017 0.000 2.214 2 Q HA 0.808 5.148 4.340 0.000 0.000 0.251 2 Q C -1.359 174.612 176.000 -0.048 0.000 0.936 2 Q CA -0.368 55.411 55.803 -0.039 0.000 0.894 2 Q CB 2.437 31.167 28.738 -0.013 0.000 1.252 2 Q HN 0.856 nan 8.270 nan 0.000 0.448 3 M N 2.520 122.073 119.600 -0.078 0.000 2.325 3 M HA 0.339 4.819 4.480 0.000 0.000 0.285 3 M C -2.740 173.612 176.300 0.086 0.000 1.119 3 M CA -1.627 53.648 55.300 -0.040 0.000 0.959 3 M CB 2.761 35.297 32.600 -0.107 0.000 1.737 3 M HN 0.191 nan 8.290 nan 0.000 0.486 4 P HA 0.074 nan 4.420 nan 0.000 0.268 4 P C -0.578 176.995 177.300 0.454 0.000 1.204 4 P CA 0.113 63.373 63.100 0.267 0.000 0.768 4 P CB 0.986 32.829 31.700 0.238 0.000 0.842 5 R N 3.882 124.619 120.500 0.395 0.000 2.115 5 R HA -0.035 4.305 4.340 0.000 0.000 0.230 5 R C 0.624 177.084 176.300 0.267 0.000 1.111 5 R CA 1.521 57.824 56.100 0.338 0.000 0.976 5 R CB 0.067 30.458 30.300 0.151 0.000 0.870 5 R HN 0.490 nan 8.270 nan 0.000 0.445 6 R N -1.194 119.471 120.500 0.274 0.000 2.795 6 R HA 0.472 4.812 4.340 0.000 0.000 0.275 6 R C -1.307 175.203 176.300 0.350 0.000 0.981 6 R CA -0.635 55.584 56.100 0.198 0.000 0.917 6 R CB 2.005 32.369 30.300 0.108 0.000 1.202 6 R HN 0.102 nan 8.270 nan 0.000 0.469 7 F N -2.058 117.997 119.950 0.175 0.000 2.829 7 F HA 0.375 4.902 4.527 0.000 0.000 0.319 7 F C -1.771 174.139 175.800 0.183 0.000 1.153 7 F CA -1.365 56.730 58.000 0.159 0.000 0.912 7 F CB 0.957 40.047 39.000 0.150 0.000 1.292 7 F HN 0.211 nan 8.300 nan 0.000 0.447 8 N N 1.449 120.383 118.700 0.391 0.000 2.514 8 N HA 0.570 5.310 4.740 0.000 0.000 0.277 8 N C -0.547 175.190 175.510 0.379 0.000 1.126 8 N CA 0.332 53.563 53.050 0.303 0.000 0.978 8 N CB 1.713 40.368 38.487 0.280 0.000 1.106 8 N HN 0.900 nan 8.380 nan 0.000 0.461 9 T N 0.445 115.100 114.554 0.169 0.000 2.686 9 T HA 0.108 4.458 4.350 0.000 0.000 0.308 9 T C -1.633 172.753 174.700 -0.522 0.000 1.667 9 T CA -0.653 61.391 62.100 -0.093 0.000 0.987 9 T CB -0.103 68.805 68.868 0.067 0.000 1.652 9 T HN 0.310 nan 8.240 nan 0.000 0.496 10 Y N 1.758 121.490 120.300 -0.946 0.000 2.526 10 Y HA 0.440 4.990 4.550 -0.000 0.000 0.330 10 Y C 0.534 176.173 175.900 -0.434 0.000 1.156 10 Y CA -0.087 57.590 58.100 -0.704 0.000 1.419 10 Y CB 0.241 38.407 38.460 -0.489 0.000 1.250 10 Y HN 0.739 nan 8.280 nan 0.000 0.540 11 C N 10.549 129.448 119.300 -0.669 0.000 2.251 11 C HA 0.429 4.889 4.460 0.000 0.000 0.323 11 C C -1.187 173.303 174.990 -0.835 0.000 1.241 11 C CA -2.352 56.413 59.018 -0.423 0.000 1.601 11 C CB 0.227 27.904 27.740 -0.104 0.000 2.251 11 C HN 0.829 nan 8.230 nan 0.000 0.488 12 P HA -0.118 nan 4.420 nan 0.000 0.228 12 P C 0.880 177.887 177.300 -0.489 0.000 1.151 12 P CA 1.507 64.289 63.100 -0.530 0.000 0.770 12 P CB -0.025 31.408 31.700 -0.445 0.000 0.786 13 H N -1.035 117.930 119.070 -0.175 0.000 2.344 13 H HA 0.084 4.640 4.556 0.000 0.000 0.307 13 H C 2.193 177.453 175.328 -0.113 0.000 1.057 13 H CA 0.799 56.788 56.048 -0.097 0.000 1.373 13 H CB -0.974 28.753 29.762 -0.058 0.000 1.421 13 H HN 0.173 nan 8.280 nan 0.000 0.532 14 C N 0.846 120.113 119.300 -0.055 0.000 2.448 14 C HA -0.036 4.424 4.460 0.000 0.000 0.280 14 C C 1.323 176.240 174.990 -0.121 0.000 1.398 14 C CA 0.374 59.346 59.018 -0.078 0.000 1.774 14 C CB -0.981 26.702 27.740 -0.094 0.000 1.888 14 C HN 0.695 nan 8.230 nan 0.000 0.519 15 N N 1.671 120.210 118.700 -0.268 0.000 2.783 15 N HA -0.169 4.571 4.740 0.000 0.000 0.247 15 N C -0.614 174.809 175.510 -0.146 0.000 1.089 15 N CA 1.470 54.384 53.050 -0.226 0.000 0.690 15 N CB -1.121 37.366 38.487 0.000 0.000 0.991 15 N HN 0.894 nan 8.380 nan 0.000 0.552 16 E N -1.253 118.749 120.200 -0.331 0.000 2.478 16 E HA 0.200 4.550 4.350 0.000 0.000 0.293 16 E C -1.231 175.359 176.600 -0.016 0.000 1.011 16 E CA -0.848 55.541 56.400 -0.018 0.000 0.834 16 E CB 0.266 29.983 29.700 0.029 0.000 1.226 16 E HN 0.165 nan 8.360 nan 0.000 0.419 17 H N 1.282 120.381 119.070 0.049 0.000 3.064 17 H HA 0.182 4.738 4.556 0.000 0.000 0.329 17 H C -0.372 174.991 175.328 0.059 0.000 1.020 17 H CA 1.132 57.232 56.048 0.086 0.000 1.402 17 H CB 0.632 30.472 29.762 0.129 0.000 1.379 17 H HN 0.430 nan 8.280 nan 0.000 0.594 18 Q N 0.780 120.677 119.800 0.161 0.000 2.633 18 Q HA 0.149 4.489 4.340 0.000 0.000 0.289 18 Q C -0.929 175.146 176.000 0.125 0.000 0.940 18 Q CA -0.922 54.935 55.803 0.091 0.000 0.785 18 Q CB 2.354 31.075 28.738 -0.028 0.000 1.467 18 Q HN 0.704 nan 8.270 nan 0.000 0.401 19 E N 0.970 121.193 120.200 0.038 0.000 2.376 19 E HA 0.084 4.434 4.350 0.000 0.000 0.266 19 E C -1.134 175.420 176.600 -0.077 0.000 1.009 19 E CA 0.331 56.749 56.400 0.030 0.000 0.902 19 E CB 0.484 30.192 29.700 0.015 0.000 0.972 19 E HN 0.374 nan 8.360 nan 0.000 0.439 20 H N 1.869 120.817 119.070 -0.204 0.000 2.710 20 H HA 0.322 4.878 4.556 0.000 0.000 0.361 20 H C -0.724 174.483 175.328 -0.202 0.000 1.175 20 H CA -0.748 55.181 56.048 -0.199 0.000 1.206 20 H CB 1.506 31.124 29.762 -0.240 0.000 1.750 20 H HN 0.446 nan 8.280 nan 0.000 0.553 21 E N 1.739 121.947 120.200 0.012 0.000 2.199 21 E HA 0.372 4.722 4.350 0.000 0.000 0.265 21 E C -1.249 175.343 176.600 -0.013 0.000 0.882 21 E CA -0.776 55.617 56.400 -0.011 0.000 0.759 21 E CB 1.402 31.079 29.700 -0.038 0.000 1.148 21 E HN 0.333 nan 8.360 nan 0.000 0.412 22 V N 3.833 123.763 119.914 0.027 0.000 2.509 22 V HA 0.418 4.538 4.120 0.000 0.000 0.284 22 V C 0.165 176.147 176.094 -0.186 0.000 1.047 22 V CA -0.296 61.999 62.300 -0.009 0.000 0.952 22 V CB 1.255 33.291 31.823 0.355 0.000 0.988 22 V HN 0.725 nan 8.190 nan 0.000 0.469 23 E N 2.844 122.915 120.200 -0.216 0.000 2.366 23 E HA 0.412 4.762 4.350 0.000 0.000 0.278 23 E C -1.265 175.256 176.600 -0.131 0.000 0.923 23 E CA -0.927 55.304 56.400 -0.281 0.000 0.761 23 E CB 2.151 31.719 29.700 -0.221 0.000 1.231 23 E HN 0.643 nan 8.360 nan 0.000 0.443 24 K N 1.459 121.814 120.400 -0.074 0.000 2.270 24 K HA 0.232 4.552 4.320 0.000 0.000 0.276 24 K C -0.465 176.108 176.600 -0.046 0.000 1.023 24 K CA -0.480 55.805 56.287 -0.003 0.000 0.955 24 K CB 1.307 33.840 32.500 0.055 0.000 0.975 24 K HN 0.230 nan 8.250 nan 0.000 0.471 25 V N 4.804 124.692 119.914 -0.043 0.000 2.403 25 V HA 0.034 4.154 4.120 0.000 0.000 0.265 25 V C 0.583 176.661 176.094 -0.027 0.000 1.034 25 V CA -0.017 62.261 62.300 -0.038 0.000 1.036 25 V CB -0.274 31.530 31.823 -0.031 0.000 1.032 25 V HN 0.617 nan 8.190 nan 0.000 0.478 26 R N 3.197 123.680 120.500 -0.028 0.000 2.438 26 R HA 0.299 4.639 4.340 0.000 0.000 0.287 26 R C 0.434 176.725 176.300 -0.015 0.000 1.077 26 R CA -0.256 55.832 56.100 -0.021 0.000 1.034 26 R CB 0.638 30.923 30.300 -0.024 0.000 0.993 26 R HN 0.648 nan 8.270 nan 0.000 0.459 27 S N 0.982 116.675 115.700 -0.011 0.000 2.549 27 S HA 0.137 4.607 4.470 0.000 0.000 0.283 27 S C 0.456 175.053 174.600 -0.005 0.000 1.320 27 S CA -0.423 57.774 58.200 -0.006 0.000 1.058 27 S CB 1.151 64.349 63.200 -0.004 0.000 0.882 27 S HN 0.703 nan 8.310 nan 0.000 0.498 28 G N 1.978 110.778 108.800 -0.001 0.000 2.448 28 G HA2 0.428 4.388 3.960 0.000 0.000 0.285 28 G HA3 0.428 4.388 3.960 0.000 0.000 0.285 28 G C -0.326 174.575 174.900 0.002 0.000 1.176 28 G CA -0.673 44.427 45.100 0.000 0.000 0.852 28 G HN 0.632 nan 8.290 nan 0.000 0.530 29 R N 0.327 120.828 120.500 0.001 0.000 2.441 29 R HA 0.181 4.521 4.340 0.000 0.000 0.284 29 R C 0.546 176.849 176.300 0.005 0.000 1.070 29 R CA -0.206 55.895 56.100 0.002 0.000 1.047 29 R CB 0.608 30.907 30.300 -0.001 0.000 1.016 29 R HN 0.614 nan 8.270 nan 0.000 0.477 30 Q N 0.009 119.813 119.800 0.006 0.000 2.396 30 Q HA 0.074 4.414 4.340 0.000 0.000 0.221 30 Q C 0.819 176.822 176.000 0.005 0.000 1.025 30 Q CA 0.152 55.960 55.803 0.009 0.000 0.946 30 Q CB 1.223 29.966 28.738 0.009 0.000 1.224 30 Q HN 0.751 nan 8.270 nan 0.000 0.539 31 T N -3.958 110.600 114.554 0.007 0.000 2.985 31 T HA 0.236 4.586 4.350 0.000 0.000 0.254 31 T C 1.141 175.840 174.700 -0.002 0.000 1.021 31 T CA 0.318 62.420 62.100 0.004 0.000 0.957 31 T CB 0.234 69.107 68.868 0.008 0.000 1.047 31 T HN 0.924 nan 8.240 nan 0.000 0.511 32 G N 1.840 110.638 108.800 -0.003 0.000 2.179 32 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 32 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 32 G C 0.449 175.338 174.900 -0.018 0.000 1.010 32 G CA 0.685 45.775 45.100 -0.017 0.000 0.736 32 G HN 0.568 nan 8.290 nan 0.000 0.513 33 M N -1.438 118.162 119.600 -0.001 0.000 2.416 33 M HA 0.262 4.742 4.480 0.000 0.000 0.337 33 M C 0.725 177.044 176.300 0.032 0.000 1.074 33 M CA -0.229 55.074 55.300 0.006 0.000 0.968 33 M CB 0.619 33.226 32.600 0.011 0.000 1.472 33 M HN -0.003 nan 8.290 nan 0.000 0.539 34 K N -0.189 120.236 120.400 0.043 0.000 2.138 34 K HA 0.016 4.336 4.320 0.000 0.000 0.251 34 K C 0.304 176.977 176.600 0.123 0.000 1.015 34 K CA -0.164 56.182 56.287 0.099 0.000 0.917 34 K CB 0.344 32.909 32.500 0.108 0.000 1.021 34 K HN 0.199 nan 8.250 nan 0.000 0.485 35 W N 2.212 123.522 121.300 0.016 0.000 2.325 35 W HA -0.237 4.423 4.660 0.000 0.000 0.299 35 W C 1.346 177.884 176.519 0.033 0.000 1.215 35 W CA 1.253 58.610 57.345 0.021 0.000 1.244 35 W CB -0.166 29.310 29.460 0.027 0.000 1.140 35 W HN 0.610 nan 8.180 nan 0.000 0.523 36 I N 1.395 121.953 120.570 -0.020 0.000 2.286 36 I HA -0.289 3.881 4.170 0.000 0.000 0.248 36 I C 1.979 177.912 176.117 -0.306 0.000 1.115 36 I CA 2.074 63.206 61.300 -0.280 0.000 1.392 36 I CB -0.748 37.305 38.000 0.089 0.000 1.065 36 I HN -0.028 nan 8.210 nan 0.000 0.418 37 D N 0.223 120.517 120.400 -0.176 0.000 2.144 37 D HA -0.176 4.464 4.640 0.000 0.000 0.199 37 D C 2.286 178.421 176.300 -0.274 0.000 0.984 37 D CA 1.111 54.999 54.000 -0.187 0.000 0.834 37 D CB -0.199 40.544 40.800 -0.095 0.000 0.955 37 D HN 0.427 nan 8.370 nan 0.000 0.465 38 R N 0.477 120.806 120.500 -0.284 0.000 2.115 38 R HA -0.058 4.282 4.340 0.000 0.000 0.226 38 R C 2.349 178.413 176.300 -0.393 0.000 1.100 38 R CA 0.625 56.560 56.100 -0.275 0.000 0.980 38 R CB -0.144 30.042 30.300 -0.190 0.000 0.875 38 R HN 0.239 nan 8.270 nan 0.000 0.445 39 Q N 0.888 120.318 119.800 -0.617 0.000 2.123 39 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 39 Q C 2.153 177.763 176.000 -0.649 0.000 0.966 39 Q CA 1.171 56.625 55.803 -0.583 0.000 0.845 39 Q CB 0.121 28.374 28.738 -0.808 0.000 0.907 39 Q HN 0.190 nan 8.270 nan 0.000 0.439 40 R N 0.441 120.377 120.500 -0.940 0.000 2.070 40 R HA -0.180 4.160 4.340 0.000 0.000 0.233 40 R C 1.915 177.753 176.300 -0.770 0.000 1.137 40 R CA 1.991 57.187 56.100 -1.507 0.000 0.945 40 R CB -0.058 29.622 30.300 -1.032 0.000 0.845 40 R HN 0.302 nan 8.270 nan 0.000 0.430 41 E N -0.222 119.700 120.200 -0.464 0.000 2.031 41 E HA -0.248 4.102 4.350 0.000 0.000 0.193 41 E C 2.204 178.669 176.600 -0.225 0.000 0.994 41 E CA 1.421 57.653 56.400 -0.281 0.000 0.800 41 E CB -0.145 29.435 29.700 -0.201 0.000 0.752 41 E HN 0.291 nan 8.360 nan 0.000 0.447 42 R N 0.706 121.073 120.500 -0.221 0.000 2.081 42 R HA -0.112 4.228 4.340 0.000 0.000 0.235 42 R C 1.382 177.618 176.300 -0.108 0.000 1.131 42 R CA 1.564 57.580 56.100 -0.139 0.000 0.960 42 R CB 0.064 30.293 30.300 -0.119 0.000 0.856 42 R HN 0.060 nan 8.270 nan 0.000 0.436 43 N N -0.191 118.426 118.700 -0.137 0.000 2.412 43 N HA 0.036 4.776 4.740 0.000 0.000 0.184 43 N C -0.559 174.949 175.510 -0.004 0.000 1.101 43 N CA 0.327 53.362 53.050 -0.025 0.000 0.881 43 N CB 0.671 39.221 38.487 0.104 0.000 0.969 43 N HN -0.001 nan 8.380 nan 0.000 0.459 44 S N -0.331 115.314 115.700 -0.091 0.000 2.513 44 S HA 0.685 5.155 4.470 0.000 0.000 0.276 44 S C 0.739 175.322 174.600 -0.030 0.000 1.254 44 S CA -0.468 57.708 58.200 -0.041 0.000 1.053 44 S CB 1.580 64.719 63.200 -0.102 0.000 0.958 44 S HN 0.402 nan 8.310 nan 0.000 0.491 45 G N 1.745 110.544 108.800 -0.001 0.000 2.933 45 G HA2 0.497 4.457 3.960 0.000 0.000 0.203 45 G HA3 0.497 4.457 3.960 0.000 0.000 0.203 45 G C -0.921 173.980 174.900 0.002 0.000 1.170 45 G CA -0.835 44.263 45.100 -0.005 0.000 0.880 45 G HN 0.609 nan 8.290 nan 0.000 0.573 46 I N 2.099 122.671 120.570 0.003 0.000 2.588 46 I HA 0.416 4.586 4.170 0.000 0.000 0.283 46 I C 1.244 177.367 176.117 0.009 0.000 1.119 46 I CA 1.314 62.617 61.300 0.005 0.000 1.419 46 I CB 0.368 38.370 38.000 0.003 0.000 1.394 46 I HN 1.203 nan 8.210 nan 0.000 0.562 47 G N 5.211 114.016 108.800 0.009 0.000 2.642 47 G HA2 -0.304 3.656 3.960 0.000 0.000 0.231 47 G HA3 -0.304 3.656 3.960 0.000 0.000 0.231 47 G C -0.258 174.652 174.900 0.017 0.000 1.338 47 G CA -0.356 44.751 45.100 0.011 0.000 0.883 47 G HN 0.840 nan 8.290 nan 0.000 0.570 48 N N 0.668 119.379 118.700 0.018 0.000 2.407 48 N HA 0.295 5.035 4.740 0.000 0.000 0.250 48 N C 0.296 175.828 175.510 0.037 0.000 1.236 48 N CA 0.640 53.703 53.050 0.023 0.000 0.879 48 N CB 0.424 38.921 38.487 0.015 0.000 1.088 48 N HN 0.427 nan 8.380 nan 0.000 0.450 49 D N 2.734 123.167 120.400 0.056 0.000 2.615 49 D HA 0.205 4.845 4.640 0.000 0.000 0.236 49 D C 1.278 177.633 176.300 0.092 0.000 1.233 49 D CA 0.345 54.406 54.000 0.103 0.000 0.829 49 D CB -0.440 40.453 40.800 0.155 0.000 1.024 49 D HN 0.765 nan 8.370 nan 0.000 0.490 50 G N 2.983 111.798 108.800 0.026 0.000 2.627 50 G HA2 -0.461 3.499 3.960 0.000 0.000 0.312 50 G HA3 -0.461 3.499 3.960 0.000 0.000 0.312 50 G C 1.254 176.095 174.900 -0.098 0.000 1.299 50 G CA 0.906 45.986 45.100 -0.034 0.000 0.989 50 G HN 0.427 nan 8.290 nan 0.000 0.547 51 K N -0.320 119.939 120.400 -0.236 0.000 2.173 51 K HA -0.069 4.251 4.320 0.000 0.000 0.207 51 K C 2.240 178.626 176.600 -0.357 0.000 1.046 51 K CA 2.560 58.638 56.287 -0.350 0.000 0.929 51 K CB -0.401 31.780 32.500 -0.531 0.000 0.720 51 K HN 0.458 nan 8.250 nan 0.000 0.453 52 F N 1.471 121.408 119.950 -0.023 0.000 2.802 52 F HA 0.045 4.572 4.527 0.000 0.000 0.300 52 F C 1.694 177.481 175.800 -0.023 0.000 1.168 52 F CA 0.192 58.174 58.000 -0.030 0.000 1.433 52 F CB 0.305 39.278 39.000 -0.045 0.000 1.115 52 F HN 0.014 nan 8.300 nan 0.000 0.582 53 S N -0.966 114.783 115.700 0.083 0.000 2.556 53 S HA 0.077 4.547 4.470 0.000 0.000 0.216 53 S C 0.750 175.364 174.600 0.024 0.000 0.970 53 S CA -0.189 58.044 58.200 0.054 0.000 0.912 53 S CB -0.002 63.220 63.200 0.036 0.000 0.790 53 S HN 0.157 nan 8.310 nan 0.000 0.504 54 K N 1.784 122.186 120.400 0.004 0.000 2.219 54 K HA 0.374 4.694 4.320 0.000 0.000 0.258 54 K C -0.214 176.392 176.600 0.010 0.000 1.008 54 K CA -0.230 56.053 56.287 -0.006 0.000 0.928 54 K CB 0.948 33.429 32.500 -0.032 0.000 0.983 54 K HN 0.108 nan 8.250 nan 0.000 0.484 55 V N -0.735 119.182 119.914 0.006 0.000 2.789 55 V HA 0.404 4.524 4.120 0.000 0.000 0.311 55 V C -2.499 173.599 176.094 0.006 0.000 1.073 55 V CA -2.355 59.951 62.300 0.010 0.000 0.921 55 V CB 0.931 32.759 31.823 0.010 0.000 1.009 55 V HN 0.659 nan 8.190 nan 0.000 0.426 56 P HA 0.034 nan 4.420 nan 0.000 0.258 56 P C 1.122 178.424 177.300 0.003 0.000 1.128 56 P CA 1.513 64.618 63.100 0.007 0.000 0.760 56 P CB 0.016 31.720 31.700 0.008 0.000 0.715 57 G N 2.291 111.092 108.800 0.002 0.000 2.981 57 G HA2 0.243 4.203 3.960 0.000 0.000 0.199 57 G HA3 0.243 4.203 3.960 0.000 0.000 0.199 57 G C 0.591 175.491 174.900 0.000 0.000 1.434 57 G CA 0.877 45.977 45.100 0.000 0.000 0.800 57 G HN 0.888 nan 8.290 nan 0.000 0.702 58 G N -2.210 106.590 108.800 -0.000 0.000 2.510 58 G HA2 0.475 4.435 3.960 0.000 0.000 0.277 58 G HA3 0.475 4.435 3.960 0.000 0.000 0.277 58 G C -2.230 172.669 174.900 -0.002 0.000 1.223 58 G CA -0.043 45.057 45.100 -0.001 0.000 0.887 58 G HN 0.400 nan 8.290 nan 0.000 0.485 59 D N 0.205 120.604 120.400 -0.002 0.000 2.857 59 D HA 0.461 5.101 4.640 0.000 0.000 0.227 59 D C -0.829 175.468 176.300 -0.004 0.000 1.192 59 D CA -0.547 53.451 54.000 -0.004 0.000 0.857 59 D CB 2.938 43.735 40.800 -0.005 0.000 1.645 59 D HN 0.297 nan 8.370 nan 0.000 0.482 60 K N 1.920 122.317 120.400 -0.005 0.000 2.154 60 K HA 0.262 4.582 4.320 0.000 0.000 0.264 60 K C -1.258 175.339 176.600 -0.006 0.000 1.008 60 K CA -1.293 54.991 56.287 -0.004 0.000 0.937 60 K CB 0.652 33.149 32.500 -0.005 0.000 1.002 60 K HN 0.064 nan 8.250 nan 0.000 0.469 61 P HA -0.118 nan 4.420 nan 0.000 0.216 61 P C -0.495 176.801 177.300 -0.007 0.000 1.150 61 P CA 1.233 64.331 63.100 -0.004 0.000 0.843 61 P CB 0.243 31.943 31.700 -0.000 0.000 0.787 62 T N 0.391 114.940 114.554 -0.009 0.000 2.912 62 T HA 0.351 4.701 4.350 0.000 0.000 0.299 62 T C -0.305 174.380 174.700 -0.025 0.000 1.052 62 T CA -0.835 61.255 62.100 -0.017 0.000 0.996 62 T CB 2.471 71.333 68.868 -0.010 0.000 1.070 62 T HN -0.151 nan 8.240 nan 0.000 0.465 63 K N 1.788 122.162 120.400 -0.043 0.000 2.139 63 K HA 0.527 4.847 4.320 0.000 0.000 0.243 63 K C -0.079 176.466 176.600 -0.091 0.000 0.983 63 K CA -0.825 55.429 56.287 -0.055 0.000 0.890 63 K CB 1.726 34.193 32.500 -0.056 0.000 1.090 63 K HN 0.438 nan 8.250 nan 0.000 0.445 64 K N 0.668 121.011 120.400 -0.096 0.000 2.098 64 K HA 0.143 4.463 4.320 0.000 0.000 0.257 64 K C -0.012 176.441 176.600 -0.246 0.000 0.999 64 K CA -0.243 55.953 56.287 -0.151 0.000 0.924 64 K CB 0.711 33.160 32.500 -0.085 0.000 1.028 64 K HN 0.358 nan 8.250 nan 0.000 0.466 65 T N 1.785 116.065 114.554 -0.457 0.000 2.871 65 T HA -0.068 4.282 4.350 0.000 0.000 0.296 65 T C -0.525 173.987 174.700 -0.313 0.000 0.998 65 T CA 0.580 62.325 62.100 -0.592 0.000 1.162 65 T CB -0.115 67.928 68.868 -1.375 0.000 0.947 65 T HN 0.406 nan 8.240 nan 0.000 0.536 66 D N 5.012 125.285 120.400 -0.212 0.000 2.432 66 D HA 0.426 5.066 4.640 0.000 0.000 0.265 66 D C -0.622 175.620 176.300 -0.097 0.000 1.160 66 D CA -0.357 53.576 54.000 -0.112 0.000 0.911 66 D CB -0.016 40.737 40.800 -0.078 0.000 1.052 66 D HN 0.352 nan 8.370 nan 0.000 0.508 67 L N 1.434 122.592 121.223 -0.108 0.000 2.301 67 L HA 0.613 4.953 4.340 0.000 0.000 0.264 67 L C 0.234 176.961 176.870 -0.239 0.000 1.016 67 L CA -1.106 53.625 54.840 -0.182 0.000 0.821 67 L CB 2.057 43.943 42.059 -0.289 0.000 1.346 67 L HN -0.086 nan 8.230 nan 0.000 0.429 68 K N 0.876 121.082 120.400 -0.323 0.000 2.376 68 K HA 0.493 4.813 4.320 0.000 0.000 0.257 68 K C -1.820 174.543 176.600 -0.394 0.000 0.939 68 K CA -0.616 55.528 56.287 -0.239 0.000 0.809 68 K CB 1.879 34.311 32.500 -0.113 0.000 1.121 68 K HN 0.323 nan 8.250 nan 0.000 0.425 69 Y N 2.018 122.256 120.300 -0.103 0.000 2.369 69 Y HA 0.306 4.856 4.550 0.000 0.000 0.337 69 Y C 0.271 176.262 175.900 0.151 0.000 0.961 69 Y CA -0.769 57.299 58.100 -0.053 0.000 1.186 69 Y CB 1.095 39.352 38.460 -0.337 0.000 1.139 69 Y HN 0.179 nan 8.280 nan 0.000 0.494 70 R N 2.221 122.859 120.500 0.230 0.000 2.255 70 R HA 0.292 4.632 4.340 0.000 0.000 0.326 70 R C -0.677 175.614 176.300 -0.016 0.000 0.986 70 R CA -0.637 55.548 56.100 0.141 0.000 0.847 70 R CB 1.273 31.586 30.300 0.021 0.000 1.111 70 R HN 0.761 nan 8.270 nan 0.000 0.452 71 C N 3.255 122.466 119.300 -0.149 0.000 2.633 71 C HA 0.093 4.553 4.460 0.000 0.000 0.415 71 C C 2.054 176.856 174.990 -0.314 0.000 1.393 71 C CA -0.060 58.613 59.018 -0.576 0.000 1.700 71 C CB -0.524 27.028 27.740 -0.314 0.000 2.541 71 C HN 1.004 nan 8.230 nan 0.000 0.603 72 G N 3.099 111.701 108.800 -0.331 0.000 2.509 72 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 72 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 72 G C 1.385 176.213 174.900 -0.120 0.000 1.124 72 G CA 1.113 46.113 45.100 -0.167 0.000 0.776 72 G HN 0.915 nan 8.290 nan 0.000 0.547 73 E N -0.923 119.198 120.200 -0.132 0.000 2.306 73 E HA -0.034 4.316 4.350 0.000 0.000 0.201 73 E C 2.253 178.808 176.600 -0.074 0.000 0.874 73 E CA 0.578 56.926 56.400 -0.085 0.000 0.972 73 E CB -0.081 29.577 29.700 -0.069 0.000 0.957 73 E HN 0.339 nan 8.360 nan 0.000 0.492 74 C N -0.448 118.802 119.300 -0.084 0.000 2.618 74 C HA 0.549 5.009 4.460 0.000 0.000 0.264 74 C C 1.838 176.788 174.990 -0.066 0.000 1.334 74 C CA 0.385 59.365 59.018 -0.063 0.000 1.731 74 C CB -0.681 27.030 27.740 -0.047 0.000 1.852 74 C HN 0.596 nan 8.230 nan 0.000 0.566 75 G N 1.092 109.847 108.800 -0.074 0.000 2.196 75 G HA2 -0.266 3.694 3.960 0.000 0.000 0.268 75 G HA3 -0.266 3.694 3.960 0.000 0.000 0.268 75 G C -0.007 174.865 174.900 -0.047 0.000 0.975 75 G CA 0.724 45.787 45.100 -0.061 0.000 0.648 75 G HN 0.751 nan 8.290 nan 0.000 0.538 76 K N 0.431 120.804 120.400 -0.046 0.000 2.118 76 K HA 0.712 5.032 4.320 0.000 0.000 0.267 76 K C 0.444 177.116 176.600 0.119 0.000 0.991 76 K CA 0.061 56.317 56.287 -0.052 0.000 0.916 76 K CB 1.670 33.998 32.500 -0.285 0.000 1.041 76 K HN 0.411 nan 8.250 nan 0.000 0.455 77 A N 2.305 125.212 122.820 0.145 0.000 2.299 77 A HA 0.525 4.845 4.320 0.000 0.000 0.332 77 A C -0.833 177.007 177.584 0.426 0.000 1.131 77 A CA -0.588 51.609 52.037 0.267 0.000 0.844 77 A CB 0.649 19.729 19.000 0.133 0.000 1.251 77 A HN 0.946 nan 8.150 nan 0.000 0.486 78 H N -0.653 118.589 119.070 0.286 0.000 2.985 78 H HA 0.733 5.289 4.556 0.000 0.000 0.360 78 H C -1.963 173.530 175.328 0.274 0.000 1.221 78 H CA -1.048 55.148 56.048 0.247 0.000 1.121 78 H CB 0.651 30.495 29.762 0.138 0.000 1.854 78 H HN 0.504 nan 8.280 nan 0.000 0.551 79 L N 1.124 122.432 121.223 0.141 0.000 2.322 79 L HA 0.676 5.016 4.340 0.000 0.000 0.269 79 L C 0.318 177.276 176.870 0.146 0.000 1.012 79 L CA -0.915 54.002 54.840 0.127 0.000 0.815 79 L CB 1.826 43.957 42.059 0.120 0.000 1.295 79 L HN 0.506 nan 8.230 nan 0.000 0.438 80 R N -0.111 120.512 120.500 0.206 0.000 2.867 80 R HA 0.373 4.713 4.340 0.000 0.000 0.268 80 R C -1.009 175.406 176.300 0.191 0.000 1.014 80 R CA -1.013 55.192 56.100 0.175 0.000 0.946 80 R CB 2.104 32.479 30.300 0.125 0.000 1.208 80 R HN 0.533 nan 8.270 nan 0.000 0.477 81 E N 0.083 120.383 120.200 0.167 0.000 2.418 81 E HA 0.124 4.474 4.350 0.000 0.000 0.261 81 E C -0.234 176.507 176.600 0.235 0.000 1.070 81 E CA 0.116 56.612 56.400 0.160 0.000 0.931 81 E CB 0.861 30.645 29.700 0.139 0.000 0.954 81 E HN 0.652 nan 8.360 nan 0.000 0.439 82 G N 2.068 110.963 108.800 0.159 0.000 2.509 82 G HA2 0.490 4.450 3.960 0.000 0.000 0.328 82 G HA3 0.490 4.450 3.960 0.000 0.000 0.328 82 G C -1.619 173.399 174.900 0.196 0.000 1.194 82 G CA -0.800 44.352 45.100 0.087 0.000 0.967 82 G HN 0.623 nan 8.290 nan 0.000 0.488 83 W N -0.185 121.131 121.300 0.028 0.000 2.819 83 W HA 0.702 5.362 4.660 0.000 0.000 0.337 83 W C -0.069 176.453 176.519 0.005 0.000 1.077 83 W CA -1.616 55.737 57.345 0.013 0.000 1.226 83 W CB 1.105 30.569 29.460 0.007 0.000 1.419 83 W HN 0.424 nan 8.180 nan 0.000 0.502 84 R N 2.422 122.975 120.500 0.089 0.000 2.504 84 R HA 0.362 4.702 4.340 0.000 0.000 0.291 84 R C -0.354 175.952 176.300 0.010 0.000 0.974 84 R CA 0.658 56.761 56.100 0.006 0.000 1.077 84 R CB 0.188 30.517 30.300 0.049 0.000 0.926 84 R HN 0.638 nan 8.270 nan 0.000 0.407 85 A N 2.108 124.869 122.820 -0.097 0.000 2.476 85 A HA 0.412 4.732 4.320 0.000 0.000 0.280 85 A C 0.870 178.417 177.584 -0.062 0.000 1.081 85 A CA -0.460 51.538 52.037 -0.065 0.000 0.753 85 A CB 1.609 20.499 19.000 -0.182 0.000 1.248 85 A HN 0.792 nan 8.150 nan 0.000 0.424 86 G N 1.026 109.813 108.800 -0.021 0.000 2.442 86 G HA2 0.040 4.000 3.960 0.000 0.000 0.219 86 G HA3 0.040 4.000 3.960 0.000 0.000 0.219 86 G C 0.808 175.688 174.900 -0.033 0.000 1.141 86 G CA 1.257 46.343 45.100 -0.022 0.000 0.763 86 G HN 0.838 nan 8.290 nan 0.000 0.554 87 R N -1.460 119.019 120.500 -0.035 0.000 2.604 87 R HA 0.555 4.895 4.340 0.000 0.000 0.270 87 R C -2.369 173.892 176.300 -0.065 0.000 1.052 87 R CA -0.847 55.227 56.100 -0.043 0.000 0.902 87 R CB 1.483 31.769 30.300 -0.023 0.000 1.233 87 R HN 0.088 nan 8.270 nan 0.000 0.455 88 L N 2.629 123.793 121.223 -0.098 0.000 2.404 88 L HA 0.501 4.841 4.340 0.000 0.000 0.272 88 L C -1.391 175.344 176.870 -0.225 0.000 0.980 88 L CA -0.012 54.720 54.840 -0.180 0.000 0.836 88 L CB 1.918 43.823 42.059 -0.258 0.000 1.238 88 L HN 0.680 nan 8.230 nan 0.000 0.408 89 E N 3.982 124.044 120.200 -0.231 0.000 2.222 89 E HA 0.470 4.820 4.350 0.000 0.000 0.267 89 E C -1.348 175.099 176.600 -0.255 0.000 0.884 89 E CA -0.635 55.675 56.400 -0.151 0.000 0.764 89 E CB 1.832 31.518 29.700 -0.024 0.000 1.169 89 E HN 0.367 nan 8.360 nan 0.000 0.413 90 F N 1.118 121.093 119.950 0.042 0.000 2.378 90 F HA 0.226 4.753 4.527 0.000 0.000 0.325 90 F C 0.746 176.577 175.800 0.053 0.000 1.097 90 F CA -0.509 57.526 58.000 0.057 0.000 1.079 90 F CB 0.848 39.880 39.000 0.053 0.000 1.240 90 F HN 0.183 nan 8.300 nan 0.000 0.519 91 Q N 2.437 122.382 119.800 0.242 0.000 2.431 91 Q HA 0.364 4.704 4.340 0.000 0.000 0.249 91 Q C -0.742 175.350 176.000 0.155 0.000 1.025 91 Q CA -0.434 55.462 55.803 0.154 0.000 0.835 91 Q CB 1.350 30.153 28.738 0.108 0.000 1.207 91 Q HN 0.702 nan 8.270 nan 0.000 0.490 92 E N 0.000 120.275 120.200 0.124 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 0.091 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