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 1s72_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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 Q N 1.360 121.146 119.800 -0.024 0.000 2.215 2 Q HA 0.838 5.178 4.340 0.000 0.000 0.256 2 Q C -1.389 174.585 176.000 -0.044 0.000 0.972 2 Q CA -0.560 55.215 55.803 -0.047 0.000 0.889 2 Q CB 2.620 31.347 28.738 -0.018 0.000 1.281 2 Q HN 0.868 nan 8.270 nan 0.000 0.456 3 M N 2.041 121.605 119.600 -0.060 0.000 2.325 3 M HA 0.335 4.815 4.480 0.000 0.000 0.285 3 M C -2.766 173.619 176.300 0.141 0.000 1.119 3 M CA -1.596 53.706 55.300 0.005 0.000 0.959 3 M CB 2.791 35.375 32.600 -0.026 0.000 1.737 3 M HN 0.205 nan 8.290 nan 0.000 0.486 4 P HA 0.102 nan 4.420 nan 0.000 0.268 4 P C -0.580 176.971 177.300 0.419 0.000 1.204 4 P CA 0.053 63.305 63.100 0.253 0.000 0.768 4 P CB 1.038 32.862 31.700 0.206 0.000 0.842 5 R N 3.709 124.413 120.500 0.339 0.000 2.115 5 R HA -0.030 4.310 4.340 0.000 0.000 0.230 5 R C 0.608 177.030 176.300 0.203 0.000 1.111 5 R CA 1.513 57.752 56.100 0.232 0.000 0.976 5 R CB 0.085 30.439 30.300 0.090 0.000 0.870 5 R HN 0.486 nan 8.270 nan 0.000 0.445 6 R N -0.971 119.677 120.500 0.247 0.000 2.744 6 R HA 0.431 4.771 4.340 0.000 0.000 0.279 6 R C -1.379 175.133 176.300 0.354 0.000 0.977 6 R CA -0.679 55.537 56.100 0.192 0.000 0.906 6 R CB 2.026 32.383 30.300 0.095 0.000 1.197 6 R HN 0.112 nan 8.270 nan 0.000 0.463 7 F N -1.610 118.432 119.950 0.155 0.000 2.744 7 F HA 0.403 4.930 4.527 0.000 0.000 0.311 7 F C -1.561 174.346 175.800 0.178 0.000 1.144 7 F CA -1.383 56.707 58.000 0.150 0.000 0.938 7 F CB 1.045 40.133 39.000 0.146 0.000 1.292 7 F HN 0.206 nan 8.300 nan 0.000 0.444 8 N N 1.515 120.412 118.700 0.329 0.000 2.514 8 N HA 0.544 5.284 4.740 0.000 0.000 0.277 8 N C -0.522 175.169 175.510 0.302 0.000 1.126 8 N CA 0.251 53.453 53.050 0.252 0.000 0.978 8 N CB 1.713 40.359 38.487 0.264 0.000 1.106 8 N HN 0.893 nan 8.380 nan 0.000 0.461 9 T N 0.363 114.963 114.554 0.076 0.000 2.686 9 T HA 0.119 4.469 4.350 0.000 0.000 0.308 9 T C -1.611 172.712 174.700 -0.628 0.000 1.667 9 T CA -0.650 61.330 62.100 -0.201 0.000 0.987 9 T CB 0.030 68.885 68.868 -0.021 0.000 1.652 9 T HN 0.313 nan 8.240 nan 0.000 0.496 10 Y N 1.598 121.320 120.300 -0.965 0.000 2.526 10 Y HA 0.452 5.002 4.550 -0.000 0.000 0.330 10 Y C 0.408 176.053 175.900 -0.425 0.000 1.156 10 Y CA -0.230 57.466 58.100 -0.673 0.000 1.419 10 Y CB 0.299 38.512 38.460 -0.412 0.000 1.250 10 Y HN 0.714 nan 8.280 nan 0.000 0.540 11 C N 10.582 129.416 119.300 -0.776 0.000 2.271 11 C HA 0.423 4.883 4.460 0.000 0.000 0.323 11 C C -1.189 173.223 174.990 -0.963 0.000 1.245 11 C CA -2.298 56.400 59.018 -0.533 0.000 1.548 11 C CB 0.195 27.845 27.740 -0.151 0.000 2.214 11 C HN 0.827 nan 8.230 nan 0.000 0.477 12 P HA -0.123 nan 4.420 nan 0.000 0.228 12 P C 0.840 177.843 177.300 -0.496 0.000 1.151 12 P CA 1.531 64.256 63.100 -0.624 0.000 0.770 12 P CB 0.032 31.424 31.700 -0.514 0.000 0.786 13 H N -1.128 117.827 119.070 -0.192 0.000 2.320 13 H HA 0.071 4.627 4.556 -0.000 0.000 0.309 13 H C 2.314 177.571 175.328 -0.117 0.000 1.057 13 H CA 0.604 56.589 56.048 -0.105 0.000 1.374 13 H CB -1.115 28.608 29.762 -0.064 0.000 1.421 13 H HN 0.144 nan 8.280 nan 0.000 0.532 14 C N 0.872 120.148 119.300 -0.039 0.000 2.422 14 C HA -0.095 4.365 4.460 0.000 0.000 0.279 14 C C 1.346 176.274 174.990 -0.104 0.000 1.305 14 C CA 0.958 59.937 59.018 -0.066 0.000 1.757 14 C CB -1.012 26.676 27.740 -0.085 0.000 1.962 14 C HN 0.714 nan 8.230 nan 0.000 0.499 15 N N 1.049 119.597 118.700 -0.253 0.000 2.815 15 N HA -0.156 4.584 4.740 0.000 0.000 0.248 15 N C -0.476 174.995 175.510 -0.066 0.000 1.110 15 N CA 1.482 54.411 53.050 -0.202 0.000 0.699 15 N CB -1.189 37.301 38.487 0.004 0.000 1.040 15 N HN 0.906 nan 8.380 nan 0.000 0.555 16 E N -1.469 118.607 120.200 -0.208 0.000 2.388 16 E HA 0.227 4.577 4.350 0.000 0.000 0.281 16 E C -1.318 175.328 176.600 0.077 0.000 1.046 16 E CA -0.816 55.639 56.400 0.092 0.000 0.825 16 E CB 0.433 30.185 29.700 0.087 0.000 1.243 16 E HN 0.151 nan 8.360 nan 0.000 0.438 17 H N 0.901 120.039 119.070 0.112 0.000 2.928 17 H HA 0.276 4.832 4.556 0.000 0.000 0.338 17 H C -0.412 174.966 175.328 0.083 0.000 1.047 17 H CA 0.955 57.077 56.048 0.122 0.000 1.435 17 H CB 0.771 30.618 29.762 0.141 0.000 1.428 17 H HN 0.385 nan 8.280 nan 0.000 0.590 18 Q N 0.831 120.726 119.800 0.159 0.000 2.575 18 Q HA 0.155 4.495 4.340 0.000 0.000 0.290 18 Q C -0.930 175.141 176.000 0.119 0.000 0.963 18 Q CA -0.922 54.936 55.803 0.091 0.000 0.783 18 Q CB 2.442 31.167 28.738 -0.021 0.000 1.467 18 Q HN 0.689 nan 8.270 nan 0.000 0.402 19 E N 1.093 121.314 120.200 0.035 0.000 2.366 19 E HA 0.064 4.414 4.350 0.000 0.000 0.266 19 E C -1.127 175.423 176.600 -0.084 0.000 1.015 19 E CA 0.292 56.704 56.400 0.021 0.000 0.906 19 E CB 0.463 30.168 29.700 0.009 0.000 0.979 19 E HN 0.373 nan 8.360 nan 0.000 0.443 20 H N 2.157 121.093 119.070 -0.222 0.000 2.616 20 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 20 H C -0.629 174.565 175.328 -0.223 0.000 1.170 20 H CA -0.686 55.229 56.048 -0.222 0.000 1.212 20 H CB 1.460 31.053 29.762 -0.281 0.000 1.653 20 H HN 0.451 nan 8.280 nan 0.000 0.537 21 E N 1.602 121.781 120.200 -0.035 0.000 2.187 21 E HA 0.388 4.738 4.350 0.000 0.000 0.268 21 E C -1.263 175.285 176.600 -0.087 0.000 0.896 21 E CA -0.787 55.577 56.400 -0.059 0.000 0.766 21 E CB 1.550 31.204 29.700 -0.076 0.000 1.142 21 E HN 0.297 nan 8.360 nan 0.000 0.408 22 V N 4.101 123.959 119.914 -0.094 0.000 2.439 22 V HA 0.384 4.504 4.120 0.000 0.000 0.282 22 V C 0.026 175.891 176.094 -0.381 0.000 1.039 22 V CA -0.361 61.829 62.300 -0.184 0.000 0.913 22 V CB 1.370 33.257 31.823 0.107 0.000 0.983 22 V HN 0.695 nan 8.190 nan 0.000 0.460 23 E N 3.530 123.530 120.200 -0.334 0.000 2.356 23 E HA 0.430 4.780 4.350 0.000 0.000 0.275 23 E C -1.172 175.331 176.600 -0.162 0.000 0.904 23 E CA -0.938 55.258 56.400 -0.340 0.000 0.757 23 E CB 2.103 31.661 29.700 -0.236 0.000 1.232 23 E HN 0.590 nan 8.360 nan 0.000 0.442 24 K N 1.851 122.207 120.400 -0.074 0.000 2.322 24 K HA 0.197 4.517 4.320 0.000 0.000 0.283 24 K C -0.456 176.126 176.600 -0.031 0.000 1.042 24 K CA -0.463 55.833 56.287 0.015 0.000 0.958 24 K CB 1.296 33.847 32.500 0.084 0.000 0.984 24 K HN 0.278 nan 8.250 nan 0.000 0.473 25 V N 5.092 124.989 119.914 -0.029 0.000 2.434 25 V HA -0.048 4.072 4.120 0.000 0.000 0.281 25 V C 0.717 176.800 176.094 -0.018 0.000 1.005 25 V CA 0.375 62.660 62.300 -0.025 0.000 1.089 25 V CB -0.407 31.407 31.823 -0.015 0.000 0.978 25 V HN 0.626 nan 8.190 nan 0.000 0.474 26 R N 3.484 123.972 120.500 -0.020 0.000 2.340 26 R HA 0.313 4.653 4.340 0.000 0.000 0.300 26 R C 0.397 176.692 176.300 -0.009 0.000 1.069 26 R CA -0.330 55.761 56.100 -0.014 0.000 0.984 26 R CB 0.763 31.052 30.300 -0.018 0.000 1.003 26 R HN 0.686 nan 8.270 nan 0.000 0.459 27 S N 1.044 116.741 115.700 -0.005 0.000 2.549 27 S HA 0.098 4.568 4.470 0.000 0.000 0.286 27 S C 0.520 175.119 174.600 -0.001 0.000 1.314 27 S CA -0.374 57.825 58.200 -0.001 0.000 1.062 27 S CB 1.074 64.274 63.200 -0.000 0.000 0.865 27 S HN 0.711 nan 8.310 nan 0.000 0.498 28 G N 1.683 110.485 108.800 0.003 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 -0.325 174.578 174.900 0.005 0.000 1.176 28 G CA -0.704 44.398 45.100 0.003 0.000 0.852 28 G HN 0.645 nan 8.290 nan 0.000 0.530 29 R N 0.597 121.099 120.500 0.003 0.000 2.441 29 R HA 0.179 4.519 4.340 0.000 0.000 0.284 29 R C 0.360 176.664 176.300 0.006 0.000 1.070 29 R CA -0.215 55.887 56.100 0.003 0.000 1.047 29 R CB 0.521 30.822 30.300 0.000 0.000 1.016 29 R HN 0.591 nan 8.270 nan 0.000 0.477 30 Q N 0.647 120.451 119.800 0.007 0.000 2.299 30 Q HA 0.061 4.401 4.340 0.000 0.000 0.246 30 Q C 0.889 176.892 176.000 0.005 0.000 0.935 30 Q CA 0.122 55.930 55.803 0.009 0.000 0.887 30 Q CB 1.563 30.307 28.738 0.010 0.000 1.223 30 Q HN 0.786 nan 8.270 nan 0.000 0.439 31 T N -2.567 111.991 114.554 0.007 0.000 3.051 31 T HA 0.171 4.521 4.350 0.000 0.000 0.255 31 T C 1.224 175.922 174.700 -0.002 0.000 1.085 31 T CA 0.427 62.529 62.100 0.003 0.000 1.109 31 T CB 0.101 68.974 68.868 0.008 0.000 0.921 31 T HN 0.938 nan 8.240 nan 0.000 0.488 32 G N 1.513 110.311 108.800 -0.003 0.000 2.143 32 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 32 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 32 G C 0.449 175.337 174.900 -0.020 0.000 0.991 32 G CA 0.493 45.583 45.100 -0.017 0.000 0.689 32 G HN 0.562 nan 8.290 nan 0.000 0.522 33 M N -1.134 118.464 119.600 -0.003 0.000 2.416 33 M HA 0.291 4.771 4.480 0.000 0.000 0.337 33 M C 0.773 177.089 176.300 0.027 0.000 1.074 33 M CA -0.239 55.063 55.300 0.003 0.000 0.968 33 M CB 0.615 33.220 32.600 0.008 0.000 1.472 33 M HN -0.004 nan 8.290 nan 0.000 0.539 34 K N -0.124 120.298 120.400 0.036 0.000 2.138 34 K HA 0.003 4.323 4.320 0.000 0.000 0.251 34 K C 0.349 177.014 176.600 0.108 0.000 1.015 34 K CA -0.081 56.260 56.287 0.090 0.000 0.917 34 K CB 0.342 32.901 32.500 0.098 0.000 1.021 34 K HN 0.197 nan 8.250 nan 0.000 0.485 35 W N 1.974 123.285 121.300 0.017 0.000 2.338 35 W HA -0.222 4.439 4.660 0.000 0.000 0.304 35 W C 1.444 177.983 176.519 0.033 0.000 1.212 35 W CA 1.273 58.631 57.345 0.022 0.000 1.264 35 W CB -0.240 29.236 29.460 0.028 0.000 1.142 35 W HN 0.602 nan 8.180 nan 0.000 0.512 36 I N 1.405 121.957 120.570 -0.030 0.000 2.335 36 I HA -0.303 3.867 4.170 0.000 0.000 0.251 36 I C 1.922 177.859 176.117 -0.300 0.000 1.129 36 I CA 2.097 63.239 61.300 -0.264 0.000 1.402 36 I CB -0.696 37.367 38.000 0.104 0.000 1.069 36 I HN -0.014 nan 8.210 nan 0.000 0.424 37 D N 0.264 120.552 120.400 -0.186 0.000 2.144 37 D HA -0.152 4.488 4.640 0.000 0.000 0.200 37 D C 2.257 178.386 176.300 -0.285 0.000 0.978 37 D CA 1.072 54.956 54.000 -0.195 0.000 0.833 37 D CB -0.199 40.541 40.800 -0.102 0.000 0.961 37 D HN 0.453 nan 8.370 nan 0.000 0.470 38 R N 0.562 120.881 120.500 -0.301 0.000 2.115 38 R HA -0.047 4.293 4.340 0.000 0.000 0.226 38 R C 2.292 178.349 176.300 -0.406 0.000 1.100 38 R CA 0.502 56.428 56.100 -0.290 0.000 0.980 38 R CB -0.206 29.970 30.300 -0.207 0.000 0.875 38 R HN 0.262 nan 8.270 nan 0.000 0.445 39 Q N 1.187 120.608 119.800 -0.631 0.000 2.172 39 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 39 Q C 2.181 177.795 176.000 -0.643 0.000 0.964 39 Q CA 1.103 56.547 55.803 -0.599 0.000 0.855 39 Q CB 0.123 28.346 28.738 -0.858 0.000 0.918 39 Q HN 0.209 nan 8.270 nan 0.000 0.444 40 R N 0.364 120.296 120.500 -0.947 0.000 2.070 40 R HA -0.161 4.179 4.340 0.000 0.000 0.233 40 R C 1.882 177.729 176.300 -0.754 0.000 1.137 40 R CA 1.887 57.080 56.100 -1.512 0.000 0.945 40 R CB -0.010 29.632 30.300 -1.096 0.000 0.845 40 R HN 0.319 nan 8.270 nan 0.000 0.430 41 E N -0.177 119.746 120.200 -0.462 0.000 2.051 41 E HA -0.212 4.138 4.350 0.000 0.000 0.192 41 E C 2.273 178.740 176.600 -0.221 0.000 0.991 41 E CA 1.020 57.254 56.400 -0.278 0.000 0.799 41 E CB -0.143 29.436 29.700 -0.202 0.000 0.748 41 E HN 0.278 nan 8.360 nan 0.000 0.449 42 R N 0.662 121.030 120.500 -0.220 0.000 2.080 42 R HA -0.122 4.218 4.340 0.000 0.000 0.236 42 R C 1.691 177.929 176.300 -0.103 0.000 1.137 42 R CA 1.573 57.591 56.100 -0.138 0.000 0.943 42 R CB -0.107 30.120 30.300 -0.121 0.000 0.846 42 R HN 0.102 nan 8.270 nan 0.000 0.431 43 N N -0.054 118.574 118.700 -0.120 0.000 2.467 43 N HA -0.008 4.732 4.740 0.000 0.000 0.184 43 N C -0.309 175.201 175.510 0.000 0.000 1.106 43 N CA 0.408 53.448 53.050 -0.016 0.000 0.892 43 N CB 0.381 38.934 38.487 0.109 0.000 0.969 43 N HN -0.034 nan 8.380 nan 0.000 0.454 44 S N -0.188 115.465 115.700 -0.079 0.000 2.499 44 S HA 0.627 5.097 4.470 0.000 0.000 0.275 44 S C 0.765 175.349 174.600 -0.027 0.000 1.257 44 S CA -0.478 57.700 58.200 -0.037 0.000 1.050 44 S CB 1.390 64.533 63.200 -0.094 0.000 0.937 44 S HN 0.411 nan 8.310 nan 0.000 0.490 45 G N 2.117 110.916 108.800 -0.001 0.000 3.100 45 G HA2 0.535 4.495 3.960 0.000 0.000 0.174 45 G HA3 0.535 4.495 3.960 0.000 0.000 0.174 45 G C -0.810 174.092 174.900 0.003 0.000 1.136 45 G CA -0.803 44.295 45.100 -0.003 0.000 0.881 45 G HN 0.601 nan 8.290 nan 0.000 0.616 46 I N 1.919 122.492 120.570 0.004 0.000 2.529 46 I HA 0.441 4.611 4.170 0.000 0.000 0.284 46 I C 1.169 177.292 176.117 0.010 0.000 1.082 46 I CA 1.235 62.538 61.300 0.005 0.000 1.406 46 I CB 0.533 38.535 38.000 0.004 0.000 1.405 46 I HN 1.154 nan 8.210 nan 0.000 0.548 47 G N 5.114 113.920 108.800 0.010 0.000 2.681 47 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 47 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 47 G C -0.335 174.576 174.900 0.018 0.000 1.353 47 G CA -0.426 44.681 45.100 0.012 0.000 0.872 47 G HN 0.841 nan 8.290 nan 0.000 0.557 48 N N 0.532 119.244 118.700 0.019 0.000 2.454 48 N HA 0.315 5.055 4.740 0.000 0.000 0.254 48 N C 0.332 175.865 175.510 0.038 0.000 1.228 48 N CA 0.561 53.625 53.050 0.024 0.000 0.900 48 N CB 0.461 38.958 38.487 0.016 0.000 1.089 48 N HN 0.426 nan 8.380 nan 0.000 0.449 49 D N 2.719 123.153 120.400 0.057 0.000 2.587 49 D HA 0.203 4.843 4.640 0.000 0.000 0.233 49 D C 1.301 177.659 176.300 0.097 0.000 1.213 49 D CA 0.433 54.494 54.000 0.102 0.000 0.827 49 D CB -0.463 40.428 40.800 0.152 0.000 1.006 49 D HN 0.765 nan 8.370 nan 0.000 0.490 50 G N 2.894 111.714 108.800 0.032 0.000 2.634 50 G HA2 -0.466 3.494 3.960 0.000 0.000 0.309 50 G HA3 -0.466 3.494 3.960 0.000 0.000 0.309 50 G C 1.245 176.093 174.900 -0.087 0.000 1.265 50 G CA 0.897 45.983 45.100 -0.023 0.000 0.998 50 G HN 0.433 nan 8.290 nan 0.000 0.551 51 K N -0.116 120.150 120.400 -0.224 0.000 2.160 51 K HA 0.021 4.341 4.320 0.000 0.000 0.206 51 K C 2.222 178.599 176.600 -0.373 0.000 1.047 51 K CA 2.404 58.480 56.287 -0.352 0.000 0.930 51 K CB -0.349 31.834 32.500 -0.530 0.000 0.720 51 K HN 0.444 nan 8.250 nan 0.000 0.450 52 F N 1.503 121.441 119.950 -0.020 0.000 2.802 52 F HA 0.077 4.604 4.527 -0.000 0.000 0.300 52 F C 1.426 177.214 175.800 -0.020 0.000 1.168 52 F CA 0.040 58.024 58.000 -0.027 0.000 1.433 52 F CB 0.355 39.330 39.000 -0.042 0.000 1.115 52 F HN -0.006 nan 8.300 nan 0.000 0.582 53 S N -0.875 114.873 115.700 0.079 0.000 2.540 53 S HA 0.109 4.579 4.470 0.000 0.000 0.218 53 S C 0.683 175.297 174.600 0.023 0.000 0.977 53 S CA -0.250 57.981 58.200 0.053 0.000 0.918 53 S CB -0.003 63.218 63.200 0.036 0.000 0.806 53 S HN 0.161 nan 8.310 nan 0.000 0.496 54 K N 1.748 122.152 120.400 0.007 0.000 2.126 54 K HA 0.467 4.787 4.320 0.000 0.000 0.257 54 K C -0.236 176.370 176.600 0.010 0.000 1.007 54 K CA -0.389 55.895 56.287 -0.004 0.000 0.928 54 K CB 1.182 33.664 32.500 -0.030 0.000 1.013 54 K HN 0.096 nan 8.250 nan 0.000 0.473 55 V N -1.088 118.830 119.914 0.006 0.000 2.876 55 V HA 0.391 4.511 4.120 0.000 0.000 0.312 55 V C -2.501 173.597 176.094 0.006 0.000 1.085 55 V CA -2.393 59.913 62.300 0.010 0.000 0.945 55 V CB 0.892 32.721 31.823 0.009 0.000 1.017 55 V HN 0.650 nan 8.190 nan 0.000 0.428 56 P HA 0.002 nan 4.420 nan 0.000 0.238 56 P C 1.291 178.593 177.300 0.004 0.000 1.066 56 P CA 1.537 64.642 63.100 0.007 0.000 0.836 56 P CB -0.236 31.468 31.700 0.008 0.000 0.743 57 G N 2.526 111.327 108.800 0.003 0.000 2.875 57 G HA2 0.045 4.005 3.960 0.000 0.000 0.220 57 G HA3 0.045 4.005 3.960 0.000 0.000 0.220 57 G C 0.720 175.621 174.900 0.001 0.000 1.293 57 G CA 0.990 46.091 45.100 0.001 0.000 0.789 57 G HN 0.945 nan 8.290 nan 0.000 0.677 58 G N -2.317 106.484 108.800 0.001 0.000 2.399 58 G HA2 0.420 4.380 3.960 0.000 0.000 0.256 58 G HA3 0.420 4.380 3.960 0.000 0.000 0.256 58 G C -2.312 172.588 174.900 -0.001 0.000 1.236 58 G CA 0.174 45.274 45.100 0.000 0.000 0.914 58 G HN 0.396 nan 8.290 nan 0.000 0.482 59 D N 0.225 120.625 120.400 -0.001 0.000 2.819 59 D HA 0.533 5.173 4.640 0.000 0.000 0.232 59 D C -0.676 175.623 176.300 -0.003 0.000 1.160 59 D CA -0.504 53.494 54.000 -0.003 0.000 0.858 59 D CB 2.712 43.509 40.800 -0.004 0.000 1.610 59 D HN 0.363 nan 8.370 nan 0.000 0.481 60 K N 1.979 122.377 120.400 -0.004 0.000 2.185 60 K HA 0.301 4.621 4.320 0.000 0.000 0.271 60 K C -1.308 175.290 176.600 -0.004 0.000 1.013 60 K CA -1.346 54.939 56.287 -0.003 0.000 0.943 60 K CB 0.731 33.229 32.500 -0.003 0.000 0.998 60 K HN 0.057 nan 8.250 nan 0.000 0.468 61 P HA -0.101 nan 4.420 nan 0.000 0.217 61 P C -0.546 176.750 177.300 -0.006 0.000 1.148 61 P CA 1.150 64.248 63.100 -0.003 0.000 0.828 61 P CB 0.275 31.976 31.700 0.000 0.000 0.783 62 T N 0.585 115.134 114.554 -0.007 0.000 2.952 62 T HA 0.328 4.678 4.350 0.000 0.000 0.305 62 T C -0.348 174.339 174.700 -0.023 0.000 1.064 62 T CA -0.871 61.221 62.100 -0.015 0.000 1.008 62 T CB 2.407 71.270 68.868 -0.007 0.000 1.078 62 T HN -0.142 nan 8.240 nan 0.000 0.459 63 K N 1.977 122.353 120.400 -0.040 0.000 2.106 63 K HA 0.527 4.847 4.320 0.000 0.000 0.246 63 K C -0.015 176.533 176.600 -0.087 0.000 0.987 63 K CA -0.809 55.447 56.287 -0.052 0.000 0.904 63 K CB 1.673 34.140 32.500 -0.054 0.000 1.071 63 K HN 0.452 nan 8.250 nan 0.000 0.453 64 K N 0.668 121.013 120.400 -0.092 0.000 2.126 64 K HA 0.161 4.481 4.320 0.000 0.000 0.257 64 K C -0.031 176.424 176.600 -0.241 0.000 1.007 64 K CA -0.265 55.933 56.287 -0.149 0.000 0.928 64 K CB 0.604 33.056 32.500 -0.080 0.000 1.013 64 K HN 0.365 nan 8.250 nan 0.000 0.473 65 T N 1.721 116.005 114.554 -0.450 0.000 2.902 65 T HA -0.046 4.304 4.350 0.000 0.000 0.301 65 T C -0.407 174.127 174.700 -0.277 0.000 1.012 65 T CA 0.513 62.282 62.100 -0.550 0.000 1.151 65 T CB 0.027 68.154 68.868 -1.235 0.000 0.946 65 T HN 0.405 nan 8.240 nan 0.000 0.542 66 D N 4.537 124.827 120.400 -0.183 0.000 2.432 66 D HA 0.413 5.053 4.640 0.000 0.000 0.265 66 D C -0.656 175.606 176.300 -0.063 0.000 1.160 66 D CA -0.351 53.599 54.000 -0.084 0.000 0.911 66 D CB -0.079 40.684 40.800 -0.061 0.000 1.052 66 D HN 0.352 nan 8.370 nan 0.000 0.508 67 L N 1.345 122.539 121.223 -0.049 0.000 2.301 67 L HA 0.604 4.944 4.340 0.000 0.000 0.264 67 L C 0.265 177.063 176.870 -0.120 0.000 1.016 67 L CA -1.083 53.692 54.840 -0.108 0.000 0.821 67 L CB 2.164 44.090 42.059 -0.222 0.000 1.346 67 L HN -0.104 nan 8.230 nan 0.000 0.429 68 K N 0.889 121.149 120.400 -0.233 0.000 2.292 68 K HA 0.504 4.824 4.320 0.000 0.000 0.257 68 K C -1.834 174.567 176.600 -0.331 0.000 0.940 68 K CA -0.635 55.558 56.287 -0.156 0.000 0.811 68 K CB 1.903 34.352 32.500 -0.086 0.000 1.120 68 K HN 0.301 nan 8.250 nan 0.000 0.428 69 Y N 1.980 122.195 120.300 -0.142 0.000 2.356 69 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 69 Y C 0.132 176.069 175.900 0.061 0.000 0.958 69 Y CA -0.767 57.267 58.100 -0.110 0.000 1.196 69 Y CB 1.137 39.357 38.460 -0.401 0.000 1.137 69 Y HN 0.202 nan 8.280 nan 0.000 0.485 70 R N 2.083 122.673 120.500 0.149 0.000 2.255 70 R HA 0.350 4.690 4.340 0.000 0.000 0.326 70 R C -0.651 175.599 176.300 -0.082 0.000 0.986 70 R CA -0.649 55.496 56.100 0.075 0.000 0.847 70 R CB 1.280 31.571 30.300 -0.015 0.000 1.111 70 R HN 0.757 nan 8.270 nan 0.000 0.452 71 C N 2.935 122.110 119.300 -0.208 0.000 2.634 71 C HA 0.128 4.588 4.460 0.000 0.000 0.418 71 C C 1.965 176.775 174.990 -0.300 0.000 1.373 71 C CA -0.042 58.628 59.018 -0.580 0.000 1.756 71 C CB -0.355 27.172 27.740 -0.355 0.000 2.589 71 C HN 1.015 nan 8.230 nan 0.000 0.602 72 G N 2.854 111.475 108.800 -0.299 0.000 2.744 72 G HA2 -0.045 3.915 3.960 0.000 0.000 0.211 72 G HA3 -0.045 3.915 3.960 0.000 0.000 0.211 72 G C 1.321 176.154 174.900 -0.112 0.000 1.143 72 G CA 0.799 45.806 45.100 -0.156 0.000 0.788 72 G HN 0.915 nan 8.290 nan 0.000 0.534 73 E N -0.853 119.273 120.200 -0.123 0.000 2.391 73 E HA -0.014 4.336 4.350 0.000 0.000 0.206 73 E C 2.023 178.583 176.600 -0.068 0.000 0.851 73 E CA 0.607 56.960 56.400 -0.078 0.000 1.059 73 E CB 0.183 29.845 29.700 -0.063 0.000 1.065 73 E HN 0.362 nan 8.360 nan 0.000 0.512 74 C N -1.155 118.099 119.300 -0.078 0.000 2.926 74 C HA 0.592 5.052 4.460 0.000 0.000 0.272 74 C C 1.740 176.693 174.990 -0.061 0.000 1.249 74 C CA 0.485 59.468 59.018 -0.058 0.000 1.691 74 C CB -0.357 27.357 27.740 -0.043 0.000 1.983 74 C HN 0.531 nan 8.230 nan 0.000 0.615 75 G N 1.391 110.149 108.800 -0.070 0.000 2.196 75 G HA2 -0.272 3.688 3.960 0.000 0.000 0.268 75 G HA3 -0.272 3.688 3.960 0.000 0.000 0.268 75 G C -0.027 174.846 174.900 -0.046 0.000 0.975 75 G CA 0.731 45.794 45.100 -0.060 0.000 0.648 75 G HN 0.743 nan 8.290 nan 0.000 0.538 76 K N 0.726 121.103 120.400 -0.038 0.000 2.201 76 K HA 0.675 4.995 4.320 0.000 0.000 0.278 76 K C 0.560 177.241 176.600 0.134 0.000 1.027 76 K CA 0.126 56.392 56.287 -0.036 0.000 0.909 76 K CB 1.580 33.937 32.500 -0.238 0.000 1.062 76 K HN 0.405 nan 8.250 nan 0.000 0.465 77 A N 2.839 125.746 122.820 0.145 0.000 2.269 77 A HA 0.471 4.791 4.320 0.000 0.000 0.319 77 A C -0.636 177.194 177.584 0.410 0.000 1.110 77 A CA -0.518 51.666 52.037 0.244 0.000 0.847 77 A CB 0.509 19.579 19.000 0.117 0.000 1.161 77 A HN 0.947 nan 8.150 nan 0.000 0.497 78 H N -0.929 118.306 119.070 0.274 0.000 2.985 78 H HA 0.705 5.261 4.556 0.000 0.000 0.360 78 H C -1.964 173.508 175.328 0.241 0.000 1.221 78 H CA -1.011 55.170 56.048 0.221 0.000 1.121 78 H CB 0.670 30.481 29.762 0.081 0.000 1.854 78 H HN 0.504 nan 8.280 nan 0.000 0.551 79 L N 1.329 122.650 121.223 0.162 0.000 2.334 79 L HA 0.657 4.997 4.340 0.000 0.000 0.272 79 L C 0.319 177.270 176.870 0.134 0.000 1.020 79 L CA -0.887 54.035 54.840 0.138 0.000 0.812 79 L CB 1.830 43.967 42.059 0.130 0.000 1.264 79 L HN 0.515 nan 8.230 nan 0.000 0.439 80 R N 0.071 120.665 120.500 0.157 0.000 2.888 80 R HA 0.390 4.730 4.340 0.000 0.000 0.264 80 R C -1.004 175.393 176.300 0.162 0.000 1.045 80 R CA -1.040 55.129 56.100 0.116 0.000 0.962 80 R CB 1.976 32.263 30.300 -0.021 0.000 1.210 80 R HN 0.533 nan 8.270 nan 0.000 0.479 81 E N 0.140 120.429 120.200 0.148 0.000 2.415 81 E HA 0.098 4.448 4.350 0.000 0.000 0.262 81 E C -0.081 176.654 176.600 0.225 0.000 1.038 81 E CA 0.158 56.651 56.400 0.154 0.000 0.921 81 E CB 0.869 30.654 29.700 0.142 0.000 0.950 81 E HN 0.624 nan 8.360 nan 0.000 0.438 82 G N 1.936 110.827 108.800 0.152 0.000 2.521 82 G HA2 0.504 4.464 3.960 0.000 0.000 0.323 82 G HA3 0.504 4.464 3.960 0.000 0.000 0.323 82 G C -1.544 173.466 174.900 0.183 0.000 1.211 82 G CA -0.732 44.407 45.100 0.066 0.000 0.979 82 G HN 0.623 nan 8.290 nan 0.000 0.490 83 W N -0.609 120.713 121.300 0.036 0.000 3.033 83 W HA 0.705 5.365 4.660 -0.000 0.000 0.336 83 W C -0.242 176.283 176.519 0.010 0.000 1.173 83 W CA -1.606 55.751 57.345 0.019 0.000 1.185 83 W CB 1.103 30.572 29.460 0.014 0.000 1.425 83 W HN 0.456 nan 8.180 nan 0.000 0.536 84 R N 2.222 122.787 120.500 0.109 0.000 2.502 84 R HA 0.440 4.780 4.340 0.000 0.000 0.292 84 R C -0.437 175.891 176.300 0.046 0.000 0.998 84 R CA 0.585 56.699 56.100 0.024 0.000 1.056 84 R CB 0.393 30.730 30.300 0.062 0.000 0.939 84 R HN 0.645 nan 8.270 nan 0.000 0.411 85 A N 1.846 124.625 122.820 -0.067 0.000 2.466 85 A HA 0.402 4.722 4.320 0.000 0.000 0.284 85 A C 0.786 178.340 177.584 -0.050 0.000 1.049 85 A CA -0.447 51.570 52.037 -0.033 0.000 0.760 85 A CB 1.578 20.506 19.000 -0.120 0.000 1.274 85 A HN 0.789 nan 8.150 nan 0.000 0.412 86 G N 0.941 109.732 108.800 -0.014 0.000 2.442 86 G HA2 0.063 4.023 3.960 0.000 0.000 0.219 86 G HA3 0.063 4.023 3.960 0.000 0.000 0.219 86 G C 0.795 175.674 174.900 -0.036 0.000 1.141 86 G CA 1.307 46.395 45.100 -0.021 0.000 0.763 86 G HN 0.849 nan 8.290 nan 0.000 0.554 87 R N -1.570 118.906 120.500 -0.041 0.000 2.643 87 R HA 0.549 4.889 4.340 0.000 0.000 0.269 87 R C -2.375 173.874 176.300 -0.086 0.000 1.037 87 R CA -0.841 55.224 56.100 -0.057 0.000 0.894 87 R CB 1.439 31.716 30.300 -0.038 0.000 1.238 87 R HN 0.079 nan 8.270 nan 0.000 0.459 88 L N 2.641 123.782 121.223 -0.136 0.000 2.404 88 L HA 0.483 4.823 4.340 0.000 0.000 0.272 88 L C -1.355 175.320 176.870 -0.326 0.000 0.980 88 L CA -0.021 54.676 54.840 -0.239 0.000 0.836 88 L CB 1.878 43.747 42.059 -0.318 0.000 1.238 88 L HN 0.652 nan 8.230 nan 0.000 0.408 89 E N 4.240 124.254 120.200 -0.310 0.000 2.187 89 E HA 0.440 4.790 4.350 0.000 0.000 0.268 89 E C -1.336 175.076 176.600 -0.315 0.000 0.896 89 E CA -0.590 55.667 56.400 -0.238 0.000 0.766 89 E CB 1.744 31.400 29.700 -0.074 0.000 1.142 89 E HN 0.348 nan 8.360 nan 0.000 0.408 90 F N 1.309 121.277 119.950 0.030 0.000 2.375 90 F HA 0.200 4.727 4.527 0.000 0.000 0.333 90 F C 0.811 176.635 175.800 0.040 0.000 1.104 90 F CA -0.526 57.499 58.000 0.042 0.000 1.149 90 F CB 0.828 39.850 39.000 0.038 0.000 1.190 90 F HN 0.196 nan 8.300 nan 0.000 0.533 91 Q N 2.965 122.902 119.800 0.229 0.000 2.398 91 Q HA 0.337 4.677 4.340 0.000 0.000 0.251 91 Q C -0.634 175.453 176.000 0.144 0.000 0.999 91 Q CA -0.417 55.473 55.803 0.144 0.000 0.874 91 Q CB 1.151 29.951 28.738 0.102 0.000 1.215 91 Q HN 0.683 nan 8.270 nan 0.000 0.470 92 E N 0.000 120.269 120.200 0.115 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 29.744 29.700 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440