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 1k73_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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 Q N 1.431 121.220 119.800 -0.018 0.000 2.215 2 Q HA 0.826 5.166 4.340 0.000 0.000 0.256 2 Q C -1.364 174.614 176.000 -0.036 0.000 0.972 2 Q CA -0.483 55.297 55.803 -0.039 0.000 0.889 2 Q CB 2.493 31.225 28.738 -0.010 0.000 1.281 2 Q HN 0.866 nan 8.270 nan 0.000 0.456 3 M N 2.179 121.747 119.600 -0.054 0.000 2.325 3 M HA 0.335 4.815 4.480 0.000 0.000 0.285 3 M C -2.750 173.637 176.300 0.145 0.000 1.119 3 M CA -1.607 53.699 55.300 0.010 0.000 0.959 3 M CB 2.788 35.364 32.600 -0.040 0.000 1.737 3 M HN 0.202 nan 8.290 nan 0.000 0.486 4 P HA 0.089 nan 4.420 nan 0.000 0.268 4 P C -0.571 176.989 177.300 0.433 0.000 1.204 4 P CA 0.077 63.342 63.100 0.276 0.000 0.768 4 P CB 1.044 32.891 31.700 0.245 0.000 0.842 5 R N 3.892 124.598 120.500 0.343 0.000 2.115 5 R HA -0.036 4.304 4.340 0.000 0.000 0.230 5 R C 0.623 177.035 176.300 0.187 0.000 1.111 5 R CA 1.518 57.764 56.100 0.242 0.000 0.976 5 R CB 0.073 30.433 30.300 0.100 0.000 0.870 5 R HN 0.487 nan 8.270 nan 0.000 0.445 6 R N -0.934 119.698 120.500 0.219 0.000 2.744 6 R HA 0.431 4.771 4.340 0.000 0.000 0.279 6 R C -1.385 175.091 176.300 0.294 0.000 0.977 6 R CA -0.695 55.491 56.100 0.142 0.000 0.906 6 R CB 2.010 32.353 30.300 0.072 0.000 1.197 6 R HN 0.108 nan 8.270 nan 0.000 0.463 7 F N -1.583 118.460 119.950 0.156 0.000 2.725 7 F HA 0.393 4.920 4.527 0.000 0.000 0.309 7 F C -1.517 174.388 175.800 0.174 0.000 1.132 7 F CA -1.375 56.714 58.000 0.149 0.000 0.957 7 F CB 0.962 40.049 39.000 0.145 0.000 1.286 7 F HN 0.213 nan 8.300 nan 0.000 0.440 8 N N 1.532 120.452 118.700 0.367 0.000 2.520 8 N HA 0.522 5.262 4.740 0.000 0.000 0.273 8 N C -0.481 175.238 175.510 0.349 0.000 1.155 8 N CA 0.356 53.578 53.050 0.287 0.000 0.967 8 N CB 1.648 40.303 38.487 0.280 0.000 1.092 8 N HN 0.891 nan 8.380 nan 0.000 0.457 9 T N 0.421 115.042 114.554 0.112 0.000 2.722 9 T HA 0.106 4.456 4.350 0.000 0.000 0.314 9 T C -1.555 172.801 174.700 -0.574 0.000 1.675 9 T CA -0.668 61.331 62.100 -0.168 0.000 1.003 9 T CB 0.055 68.969 68.868 0.076 0.000 1.602 9 T HN 0.318 nan 8.240 nan 0.000 0.496 10 Y N 1.771 121.514 120.300 -0.928 0.000 2.610 10 Y HA 0.431 4.981 4.550 -0.000 0.000 0.332 10 Y C 0.441 176.117 175.900 -0.375 0.000 1.201 10 Y CA -0.155 57.567 58.100 -0.630 0.000 1.465 10 Y CB 0.290 38.530 38.460 -0.367 0.000 1.283 10 Y HN 0.721 nan 8.280 nan 0.000 0.563 11 C N 10.576 129.441 119.300 -0.725 0.000 2.271 11 C HA 0.423 4.883 4.460 0.000 0.000 0.323 11 C C -1.190 173.234 174.990 -0.943 0.000 1.245 11 C CA -2.307 56.409 59.018 -0.504 0.000 1.548 11 C CB 0.171 27.836 27.740 -0.125 0.000 2.214 11 C HN 0.828 nan 8.230 nan 0.000 0.477 12 P HA -0.127 nan 4.420 nan 0.000 0.228 12 P C 0.816 177.837 177.300 -0.464 0.000 1.151 12 P CA 1.543 64.279 63.100 -0.606 0.000 0.770 12 P CB 0.017 31.421 31.700 -0.494 0.000 0.786 13 H N -1.286 117.668 119.070 -0.193 0.000 2.337 13 H HA 0.084 4.640 4.556 0.000 0.000 0.311 13 H C 2.303 177.561 175.328 -0.117 0.000 1.054 13 H CA 0.530 56.516 56.048 -0.104 0.000 1.385 13 H CB -1.078 28.646 29.762 -0.062 0.000 1.437 13 H HN 0.136 nan 8.280 nan 0.000 0.553 14 C N 0.899 120.178 119.300 -0.034 0.000 2.422 14 C HA -0.101 4.359 4.460 0.000 0.000 0.279 14 C C 1.354 176.284 174.990 -0.101 0.000 1.305 14 C CA 1.033 60.012 59.018 -0.066 0.000 1.757 14 C CB -0.986 26.701 27.740 -0.087 0.000 1.962 14 C HN 0.722 nan 8.230 nan 0.000 0.499 15 N N 1.042 119.592 118.700 -0.250 0.000 2.815 15 N HA -0.155 4.585 4.740 0.000 0.000 0.248 15 N C -0.495 174.993 175.510 -0.037 0.000 1.110 15 N CA 1.463 54.401 53.050 -0.186 0.000 0.699 15 N CB -1.197 37.300 38.487 0.016 0.000 1.040 15 N HN 0.907 nan 8.380 nan 0.000 0.555 16 E N -1.435 118.654 120.200 -0.185 0.000 2.388 16 E HA 0.215 4.565 4.350 0.000 0.000 0.281 16 E C -1.341 175.320 176.600 0.101 0.000 1.046 16 E CA -0.815 55.657 56.400 0.120 0.000 0.825 16 E CB 0.402 30.160 29.700 0.097 0.000 1.243 16 E HN 0.153 nan 8.360 nan 0.000 0.438 17 H N 0.931 120.082 119.070 0.135 0.000 2.964 17 H HA 0.275 4.831 4.556 0.000 0.000 0.328 17 H C -0.411 174.974 175.328 0.095 0.000 1.030 17 H CA 0.979 57.112 56.048 0.141 0.000 1.445 17 H CB 0.759 30.613 29.762 0.153 0.000 1.449 17 H HN 0.381 nan 8.280 nan 0.000 0.581 18 Q N 0.893 120.789 119.800 0.161 0.000 2.575 18 Q HA 0.158 4.498 4.340 0.000 0.000 0.290 18 Q C -0.922 175.145 176.000 0.112 0.000 0.963 18 Q CA -0.933 54.923 55.803 0.089 0.000 0.783 18 Q CB 2.419 31.139 28.738 -0.029 0.000 1.467 18 Q HN 0.688 nan 8.270 nan 0.000 0.402 19 E N 1.066 121.284 120.200 0.031 0.000 2.324 19 E HA 0.086 4.436 4.350 0.000 0.000 0.271 19 E C -1.135 175.417 176.600 -0.080 0.000 1.028 19 E CA 0.234 56.645 56.400 0.020 0.000 0.890 19 E CB 0.475 30.178 29.700 0.005 0.000 1.004 19 E HN 0.378 nan 8.360 nan 0.000 0.431 20 H N 2.174 121.110 119.070 -0.223 0.000 2.616 20 H HA 0.326 4.882 4.556 0.000 0.000 0.353 20 H C -0.636 174.540 175.328 -0.254 0.000 1.170 20 H CA -0.690 55.222 56.048 -0.227 0.000 1.212 20 H CB 1.465 31.072 29.762 -0.258 0.000 1.653 20 H HN 0.454 nan 8.280 nan 0.000 0.537 21 E N 1.556 121.727 120.200 -0.047 0.000 2.210 21 E HA 0.389 4.739 4.350 0.000 0.000 0.266 21 E C -1.288 175.251 176.600 -0.101 0.000 0.883 21 E CA -0.786 55.567 56.400 -0.078 0.000 0.761 21 E CB 1.589 31.240 29.700 -0.082 0.000 1.156 21 E HN 0.295 nan 8.360 nan 0.000 0.412 22 V N 4.072 123.922 119.914 -0.107 0.000 2.427 22 V HA 0.385 4.505 4.120 0.000 0.000 0.286 22 V C 0.008 175.891 176.094 -0.351 0.000 1.034 22 V CA -0.377 61.819 62.300 -0.174 0.000 0.893 22 V CB 1.385 33.276 31.823 0.114 0.000 0.982 22 V HN 0.696 nan 8.190 nan 0.000 0.452 23 E N 3.531 123.541 120.200 -0.316 0.000 2.340 23 E HA 0.447 4.797 4.350 0.000 0.000 0.273 23 E C -1.164 175.339 176.600 -0.161 0.000 0.891 23 E CA -0.943 55.259 56.400 -0.330 0.000 0.757 23 E CB 2.107 31.668 29.700 -0.232 0.000 1.231 23 E HN 0.591 nan 8.360 nan 0.000 0.439 24 K N 1.781 122.132 120.400 -0.081 0.000 2.322 24 K HA 0.211 4.531 4.320 0.000 0.000 0.283 24 K C -0.508 176.072 176.600 -0.035 0.000 1.042 24 K CA -0.500 55.791 56.287 0.007 0.000 0.958 24 K CB 1.352 33.895 32.500 0.072 0.000 0.984 24 K HN 0.270 nan 8.250 nan 0.000 0.473 25 V N 5.005 124.899 119.914 -0.033 0.000 2.434 25 V HA -0.033 4.087 4.120 0.000 0.000 0.281 25 V C 0.693 176.774 176.094 -0.021 0.000 1.005 25 V CA 0.299 62.581 62.300 -0.029 0.000 1.089 25 V CB -0.364 31.448 31.823 -0.019 0.000 0.978 25 V HN 0.627 nan 8.190 nan 0.000 0.474 26 R N 3.444 123.930 120.500 -0.023 0.000 2.340 26 R HA 0.307 4.647 4.340 0.000 0.000 0.300 26 R C 0.394 176.688 176.300 -0.011 0.000 1.069 26 R CA -0.317 55.773 56.100 -0.017 0.000 0.984 26 R CB 0.732 31.020 30.300 -0.021 0.000 1.003 26 R HN 0.686 nan 8.270 nan 0.000 0.459 27 S N 1.046 116.741 115.700 -0.007 0.000 2.549 27 S HA 0.108 4.578 4.470 0.000 0.000 0.286 27 S C 0.513 175.112 174.600 -0.002 0.000 1.314 27 S CA -0.398 57.800 58.200 -0.003 0.000 1.062 27 S CB 1.111 64.311 63.200 -0.001 0.000 0.865 27 S HN 0.711 nan 8.310 nan 0.000 0.498 28 G N 1.651 110.452 108.800 0.002 0.000 2.448 28 G HA2 0.457 4.417 3.960 0.000 0.000 0.285 28 G HA3 0.457 4.417 3.960 0.000 0.000 0.285 28 G C -0.329 174.573 174.900 0.004 0.000 1.176 28 G CA -0.712 44.389 45.100 0.003 0.000 0.852 28 G HN 0.646 nan 8.290 nan 0.000 0.530 29 R N 0.461 120.963 120.500 0.003 0.000 2.441 29 R HA 0.207 4.547 4.340 0.000 0.000 0.284 29 R C 0.297 176.600 176.300 0.006 0.000 1.070 29 R CA -0.260 55.842 56.100 0.003 0.000 1.047 29 R CB 0.550 30.851 30.300 0.001 0.000 1.016 29 R HN 0.591 nan 8.270 nan 0.000 0.477 30 Q N 0.700 120.504 119.800 0.007 0.000 2.299 30 Q HA 0.076 4.416 4.340 0.000 0.000 0.246 30 Q C 0.835 176.839 176.000 0.006 0.000 0.935 30 Q CA 0.053 55.862 55.803 0.010 0.000 0.887 30 Q CB 1.625 30.369 28.738 0.011 0.000 1.223 30 Q HN 0.796 nan 8.270 nan 0.000 0.439 31 T N -2.500 112.060 114.554 0.009 0.000 3.051 31 T HA 0.157 4.507 4.350 0.000 0.000 0.255 31 T C 1.237 175.938 174.700 0.001 0.000 1.085 31 T CA 0.399 62.502 62.100 0.006 0.000 1.109 31 T CB 0.059 68.934 68.868 0.010 0.000 0.921 31 T HN 0.942 nan 8.240 nan 0.000 0.488 32 G N 1.561 110.361 108.800 0.001 0.000 2.160 32 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 32 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 32 G C 0.423 175.314 174.900 -0.014 0.000 1.008 32 G CA 0.540 45.634 45.100 -0.011 0.000 0.724 32 G HN 0.570 nan 8.290 nan 0.000 0.514 33 M N -1.366 118.235 119.600 0.002 0.000 2.414 33 M HA 0.282 4.762 4.480 0.000 0.000 0.357 33 M C 0.785 177.104 176.300 0.032 0.000 1.059 33 M CA -0.289 55.016 55.300 0.007 0.000 0.959 33 M CB 0.659 33.266 32.600 0.011 0.000 1.522 33 M HN 0.001 nan 8.290 nan 0.000 0.551 34 K N -0.062 120.364 120.400 0.043 0.000 2.120 34 K HA 0.014 4.334 4.320 0.000 0.000 0.245 34 K C 0.369 177.042 176.600 0.121 0.000 1.024 34 K CA -0.068 56.278 56.287 0.097 0.000 0.906 34 K CB 0.342 32.906 32.500 0.106 0.000 1.051 34 K HN 0.193 nan 8.250 nan 0.000 0.491 35 W N 1.715 123.027 121.300 0.020 0.000 2.335 35 W HA -0.222 4.438 4.660 0.000 0.000 0.311 35 W C 1.490 178.032 176.519 0.038 0.000 1.213 35 W CA 1.301 58.661 57.345 0.025 0.000 1.274 35 W CB -0.285 29.193 29.460 0.030 0.000 1.148 35 W HN 0.590 nan 8.180 nan 0.000 0.498 36 I N 1.492 122.068 120.570 0.010 0.000 2.264 36 I HA -0.323 3.847 4.170 0.000 0.000 0.248 36 I C 1.959 177.913 176.117 -0.272 0.000 1.111 36 I CA 2.182 63.338 61.300 -0.240 0.000 1.382 36 I CB -0.724 37.337 38.000 0.102 0.000 1.060 36 I HN 0.009 nan 8.210 nan 0.000 0.418 37 D N 0.212 120.518 120.400 -0.157 0.000 2.144 37 D HA -0.164 4.476 4.640 0.000 0.000 0.199 37 D C 2.249 178.395 176.300 -0.257 0.000 0.984 37 D CA 1.083 54.981 54.000 -0.170 0.000 0.834 37 D CB -0.208 40.540 40.800 -0.087 0.000 0.955 37 D HN 0.467 nan 8.370 nan 0.000 0.465 38 R N 0.578 120.912 120.500 -0.275 0.000 2.115 38 R HA -0.052 4.288 4.340 0.000 0.000 0.226 38 R C 2.298 178.367 176.300 -0.386 0.000 1.100 38 R CA 0.493 56.431 56.100 -0.270 0.000 0.980 38 R CB -0.233 29.952 30.300 -0.192 0.000 0.875 38 R HN 0.262 nan 8.270 nan 0.000 0.445 39 Q N 1.213 120.653 119.800 -0.600 0.000 2.172 39 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 39 Q C 2.167 177.802 176.000 -0.609 0.000 0.964 39 Q CA 1.091 56.550 55.803 -0.572 0.000 0.855 39 Q CB 0.125 28.378 28.738 -0.809 0.000 0.918 39 Q HN 0.210 nan 8.270 nan 0.000 0.444 40 R N 0.311 120.299 120.500 -0.854 0.000 2.066 40 R HA -0.145 4.195 4.340 0.000 0.000 0.232 40 R C 1.859 177.733 176.300 -0.710 0.000 1.131 40 R CA 1.768 57.051 56.100 -1.363 0.000 0.955 40 R CB 0.012 29.721 30.300 -0.986 0.000 0.851 40 R HN 0.314 nan 8.270 nan 0.000 0.432 41 E N -0.101 119.836 120.200 -0.439 0.000 2.031 41 E HA -0.211 4.139 4.350 0.000 0.000 0.193 41 E C 2.257 178.722 176.600 -0.225 0.000 0.994 41 E CA 1.027 57.263 56.400 -0.273 0.000 0.800 41 E CB -0.132 29.450 29.700 -0.196 0.000 0.752 41 E HN 0.270 nan 8.360 nan 0.000 0.447 42 R N 0.644 121.012 120.500 -0.220 0.000 2.094 42 R HA -0.146 4.194 4.340 0.000 0.000 0.239 42 R C 1.757 177.990 176.300 -0.112 0.000 1.137 42 R CA 1.711 57.726 56.100 -0.142 0.000 0.943 42 R CB -0.156 30.069 30.300 -0.126 0.000 0.850 42 R HN 0.106 nan 8.270 nan 0.000 0.433 43 N N -0.071 118.549 118.700 -0.135 0.000 2.494 43 N HA -0.011 4.729 4.740 0.000 0.000 0.182 43 N C -0.268 175.224 175.510 -0.030 0.000 1.076 43 N CA 0.413 53.439 53.050 -0.040 0.000 0.908 43 N CB 0.345 38.877 38.487 0.075 0.000 0.967 43 N HN -0.028 nan 8.380 nan 0.000 0.449 44 S N -0.096 115.536 115.700 -0.113 0.000 2.474 44 S HA 0.599 5.069 4.470 0.000 0.000 0.276 44 S C 0.758 175.334 174.600 -0.040 0.000 1.227 44 S CA -0.455 57.706 58.200 -0.064 0.000 1.050 44 S CB 1.271 64.398 63.200 -0.122 0.000 0.939 44 S HN 0.405 nan 8.310 nan 0.000 0.490 45 G N 2.048 110.842 108.800 -0.010 0.000 3.137 45 G HA2 0.555 4.515 3.960 0.000 0.000 0.196 45 G HA3 0.555 4.515 3.960 0.000 0.000 0.196 45 G C -0.716 174.183 174.900 -0.002 0.000 1.135 45 G CA -0.876 44.219 45.100 -0.009 0.000 0.803 45 G HN 0.608 nan 8.290 nan 0.000 0.619 46 I N 1.964 122.534 120.570 0.000 0.000 2.648 46 I HA 0.392 4.562 4.170 0.000 0.000 0.284 46 I C 1.247 177.369 176.117 0.007 0.000 1.153 46 I CA 1.449 62.750 61.300 0.002 0.000 1.426 46 I CB 0.263 38.264 38.000 0.002 0.000 1.381 46 I HN 1.144 nan 8.210 nan 0.000 0.571 47 G N 5.129 113.934 108.800 0.008 0.000 2.693 47 G HA2 -0.304 3.656 3.960 0.000 0.000 0.226 47 G HA3 -0.304 3.656 3.960 0.000 0.000 0.226 47 G C -0.243 174.667 174.900 0.016 0.000 1.354 47 G CA -0.346 44.760 45.100 0.011 0.000 0.873 47 G HN 0.858 nan 8.290 nan 0.000 0.562 48 N N 0.546 119.257 118.700 0.018 0.000 2.407 48 N HA 0.259 4.999 4.740 0.000 0.000 0.250 48 N C 0.362 175.896 175.510 0.039 0.000 1.236 48 N CA 0.765 53.830 53.050 0.025 0.000 0.879 48 N CB 0.389 38.887 38.487 0.019 0.000 1.088 48 N HN 0.436 nan 8.380 nan 0.000 0.450 49 D N 2.566 123.002 120.400 0.059 0.000 2.525 49 D HA 0.207 4.847 4.640 0.000 0.000 0.229 49 D C 1.286 177.656 176.300 0.118 0.000 1.202 49 D CA 0.455 54.518 54.000 0.104 0.000 0.828 49 D CB -0.382 40.502 40.800 0.140 0.000 1.008 49 D HN 0.759 nan 8.370 nan 0.000 0.493 50 G N 2.971 111.800 108.800 0.049 0.000 2.622 50 G HA2 -0.467 3.493 3.960 0.000 0.000 0.307 50 G HA3 -0.467 3.493 3.960 0.000 0.000 0.307 50 G C 1.262 176.127 174.900 -0.059 0.000 1.226 50 G CA 0.905 46.004 45.100 -0.002 0.000 0.997 50 G HN 0.420 nan 8.290 nan 0.000 0.551 51 K N -0.108 120.177 120.400 -0.193 0.000 2.113 51 K HA 0.016 4.336 4.320 0.000 0.000 0.208 51 K C 2.252 178.666 176.600 -0.310 0.000 1.047 51 K CA 2.353 58.444 56.287 -0.328 0.000 0.928 51 K CB -0.374 31.791 32.500 -0.557 0.000 0.716 51 K HN 0.443 nan 8.250 nan 0.000 0.446 52 F N 1.626 121.564 119.950 -0.021 0.000 2.805 52 F HA 0.061 4.588 4.527 0.000 0.000 0.301 52 F C 1.432 177.219 175.800 -0.021 0.000 1.196 52 F CA 0.056 58.039 58.000 -0.027 0.000 1.439 52 F CB 0.307 39.282 39.000 -0.042 0.000 1.117 52 F HN 0.002 nan 8.300 nan 0.000 0.581 53 S N -1.003 114.757 115.700 0.099 0.000 2.539 53 S HA 0.118 4.588 4.470 0.000 0.000 0.221 53 S C 0.731 175.349 174.600 0.030 0.000 0.987 53 S CA -0.276 57.961 58.200 0.062 0.000 0.929 53 S CB 0.086 63.312 63.200 0.043 0.000 0.832 53 S HN 0.162 nan 8.310 nan 0.000 0.492 54 K N 1.602 122.011 120.400 0.015 0.000 2.107 54 K HA 0.497 4.817 4.320 0.000 0.000 0.251 54 K C -0.259 176.349 176.600 0.013 0.000 1.012 54 K CA -0.430 55.858 56.287 0.001 0.000 0.920 54 K CB 1.116 33.602 32.500 -0.024 0.000 1.033 54 K HN 0.093 nan 8.250 nan 0.000 0.478 55 V N -1.421 118.498 119.914 0.008 0.000 2.876 55 V HA 0.387 4.507 4.120 0.000 0.000 0.312 55 V C -2.540 173.558 176.094 0.007 0.000 1.085 55 V CA -2.368 59.938 62.300 0.011 0.000 0.945 55 V CB 0.873 32.702 31.823 0.010 0.000 1.017 55 V HN 0.645 nan 8.190 nan 0.000 0.428 56 P HA 0.020 nan 4.420 nan 0.000 0.247 56 P C 1.269 178.571 177.300 0.004 0.000 1.103 56 P CA 1.539 64.643 63.100 0.007 0.000 0.797 56 P CB -0.186 31.518 31.700 0.008 0.000 0.710 57 G N 2.588 111.390 108.800 0.003 0.000 2.908 57 G HA2 0.068 4.028 3.960 0.000 0.000 0.218 57 G HA3 0.068 4.028 3.960 0.000 0.000 0.218 57 G C 0.689 175.590 174.900 0.001 0.000 1.311 57 G CA 0.946 46.047 45.100 0.001 0.000 0.787 57 G HN 0.934 nan 8.290 nan 0.000 0.700 58 G N -2.421 106.379 108.800 0.001 0.000 2.392 58 G HA2 0.435 4.396 3.960 0.000 0.000 0.260 58 G HA3 0.435 4.396 3.960 0.000 0.000 0.260 58 G C -2.310 172.589 174.900 -0.001 0.000 1.226 58 G CA 0.170 45.270 45.100 0.000 0.000 0.913 58 G HN 0.416 nan 8.290 nan 0.000 0.483 59 D N 0.108 120.508 120.400 -0.001 0.000 2.819 59 D HA 0.552 5.192 4.640 0.000 0.000 0.232 59 D C -0.729 175.569 176.300 -0.002 0.000 1.160 59 D CA -0.489 53.510 54.000 -0.003 0.000 0.858 59 D CB 2.723 43.521 40.800 -0.004 0.000 1.610 59 D HN 0.351 nan 8.370 nan 0.000 0.481 60 K N 1.839 122.237 120.400 -0.004 0.000 2.144 60 K HA 0.330 4.650 4.320 0.000 0.000 0.270 60 K C -1.359 175.238 176.600 -0.004 0.000 1.005 60 K CA -1.459 54.826 56.287 -0.003 0.000 0.932 60 K CB 0.854 33.352 32.500 -0.003 0.000 1.021 60 K HN 0.047 nan 8.250 nan 0.000 0.462 61 P HA -0.103 nan 4.420 nan 0.000 0.217 61 P C -0.574 176.723 177.300 -0.006 0.000 1.148 61 P CA 1.111 64.209 63.100 -0.002 0.000 0.828 61 P CB 0.297 31.998 31.700 0.001 0.000 0.783 62 T N 0.433 114.983 114.554 -0.007 0.000 2.952 62 T HA 0.317 4.667 4.350 0.000 0.000 0.305 62 T C -0.402 174.285 174.700 -0.023 0.000 1.064 62 T CA -0.871 61.220 62.100 -0.014 0.000 1.008 62 T CB 2.415 71.278 68.868 -0.007 0.000 1.078 62 T HN -0.150 nan 8.240 nan 0.000 0.459 63 K N 1.981 122.357 120.400 -0.039 0.000 2.095 63 K HA 0.529 4.849 4.320 0.000 0.000 0.252 63 K C 0.056 176.605 176.600 -0.085 0.000 0.977 63 K CA -0.791 55.465 56.287 -0.051 0.000 0.900 63 K CB 1.694 34.162 32.500 -0.053 0.000 1.060 63 K HN 0.456 nan 8.250 nan 0.000 0.449 64 K N 0.621 120.967 120.400 -0.089 0.000 2.107 64 K HA 0.163 4.483 4.320 0.000 0.000 0.251 64 K C 0.014 176.472 176.600 -0.237 0.000 1.012 64 K CA -0.273 55.927 56.287 -0.144 0.000 0.920 64 K CB 0.568 33.022 32.500 -0.077 0.000 1.033 64 K HN 0.362 nan 8.250 nan 0.000 0.478 65 T N 1.615 115.909 114.554 -0.434 0.000 2.888 65 T HA -0.030 4.320 4.350 0.000 0.000 0.301 65 T C -0.461 174.077 174.700 -0.270 0.000 1.001 65 T CA 0.416 62.196 62.100 -0.533 0.000 1.147 65 T CB 0.070 68.229 68.868 -1.181 0.000 0.931 65 T HN 0.389 nan 8.240 nan 0.000 0.541 66 D N 4.646 124.939 120.400 -0.178 0.000 2.432 66 D HA 0.409 5.049 4.640 0.000 0.000 0.265 66 D C -0.622 175.639 176.300 -0.066 0.000 1.160 66 D CA -0.341 53.609 54.000 -0.084 0.000 0.911 66 D CB -0.096 40.667 40.800 -0.061 0.000 1.052 66 D HN 0.358 nan 8.370 nan 0.000 0.508 67 L N 1.298 122.488 121.223 -0.056 0.000 2.301 67 L HA 0.606 4.946 4.340 0.000 0.000 0.264 67 L C 0.270 177.054 176.870 -0.143 0.000 1.016 67 L CA -1.096 53.672 54.840 -0.119 0.000 0.821 67 L CB 2.128 44.048 42.059 -0.232 0.000 1.346 67 L HN -0.108 nan 8.230 nan 0.000 0.429 68 K N 0.749 120.998 120.400 -0.251 0.000 2.345 68 K HA 0.502 4.822 4.320 0.000 0.000 0.255 68 K C -1.833 174.546 176.600 -0.369 0.000 0.934 68 K CA -0.634 55.543 56.287 -0.183 0.000 0.801 68 K CB 1.959 34.402 32.500 -0.095 0.000 1.137 68 K HN 0.298 nan 8.250 nan 0.000 0.424 69 Y N 1.964 122.180 120.300 -0.141 0.000 2.417 69 Y HA 0.315 4.865 4.550 0.000 0.000 0.336 69 Y C 0.120 176.070 175.900 0.082 0.000 0.961 69 Y CA -0.744 57.291 58.100 -0.108 0.000 1.215 69 Y CB 1.107 39.314 38.460 -0.420 0.000 1.120 69 Y HN 0.202 nan 8.280 nan 0.000 0.499 70 R N 2.071 122.667 120.500 0.160 0.000 2.255 70 R HA 0.347 4.687 4.340 0.000 0.000 0.326 70 R C -0.684 175.589 176.300 -0.046 0.000 0.986 70 R CA -0.665 55.493 56.100 0.096 0.000 0.847 70 R CB 1.275 31.572 30.300 -0.005 0.000 1.111 70 R HN 0.744 nan 8.270 nan 0.000 0.452 71 C N 3.073 122.267 119.300 -0.176 0.000 2.633 71 C HA 0.107 4.567 4.460 0.000 0.000 0.415 71 C C 1.970 176.786 174.990 -0.290 0.000 1.393 71 C CA -0.024 58.664 59.018 -0.549 0.000 1.700 71 C CB -0.467 27.079 27.740 -0.324 0.000 2.541 71 C HN 1.020 nan 8.230 nan 0.000 0.603 72 G N 2.980 111.603 108.800 -0.295 0.000 2.679 72 G HA2 -0.057 3.903 3.960 0.000 0.000 0.212 72 G HA3 -0.057 3.903 3.960 0.000 0.000 0.212 72 G C 1.319 176.153 174.900 -0.111 0.000 1.137 72 G CA 0.845 45.853 45.100 -0.154 0.000 0.787 72 G HN 0.916 nan 8.290 nan 0.000 0.534 73 E N -0.892 119.235 120.200 -0.122 0.000 2.391 73 E HA -0.022 4.328 4.350 0.000 0.000 0.206 73 E C 2.072 178.631 176.600 -0.068 0.000 0.851 73 E CA 0.599 56.952 56.400 -0.079 0.000 1.059 73 E CB 0.137 29.798 29.700 -0.064 0.000 1.065 73 E HN 0.364 nan 8.360 nan 0.000 0.512 74 C N -1.139 118.115 119.300 -0.078 0.000 2.799 74 C HA 0.591 5.051 4.460 0.000 0.000 0.267 74 C C 1.796 176.750 174.990 -0.060 0.000 1.257 74 C CA 0.490 59.473 59.018 -0.058 0.000 1.702 74 C CB -0.327 27.387 27.740 -0.044 0.000 1.934 74 C HN 0.546 nan 8.230 nan 0.000 0.594 75 G N 1.279 110.038 108.800 -0.069 0.000 2.189 75 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 75 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 75 G C 0.013 174.888 174.900 -0.041 0.000 0.975 75 G CA 0.697 45.762 45.100 -0.058 0.000 0.644 75 G HN 0.739 nan 8.290 nan 0.000 0.537 76 K N 0.927 121.306 120.400 -0.035 0.000 2.276 76 K HA 0.646 4.966 4.320 0.000 0.000 0.283 76 K C 0.592 177.280 176.600 0.147 0.000 1.044 76 K CA 0.195 56.464 56.287 -0.031 0.000 0.944 76 K CB 1.446 33.803 32.500 -0.238 0.000 1.012 76 K HN 0.433 nan 8.250 nan 0.000 0.472 77 A N 2.956 125.871 122.820 0.159 0.000 2.269 77 A HA 0.465 4.785 4.320 0.000 0.000 0.319 77 A C -0.648 177.185 177.584 0.415 0.000 1.110 77 A CA -0.534 51.656 52.037 0.255 0.000 0.847 77 A CB 0.537 19.612 19.000 0.124 0.000 1.161 77 A HN 0.949 nan 8.150 nan 0.000 0.497 78 H N -0.812 118.421 119.070 0.272 0.000 3.016 78 H HA 0.672 5.228 4.556 0.000 0.000 0.362 78 H C -2.023 173.453 175.328 0.247 0.000 1.233 78 H CA -0.971 55.207 56.048 0.217 0.000 1.124 78 H CB 0.600 30.403 29.762 0.069 0.000 1.850 78 H HN 0.502 nan 8.280 nan 0.000 0.549 79 L N 1.594 122.902 121.223 0.143 0.000 2.334 79 L HA 0.660 5.000 4.340 0.000 0.000 0.272 79 L C 0.388 177.334 176.870 0.127 0.000 1.020 79 L CA -0.859 54.058 54.840 0.130 0.000 0.812 79 L CB 1.675 43.809 42.059 0.124 0.000 1.264 79 L HN 0.520 nan 8.230 nan 0.000 0.439 80 R N 0.086 120.681 120.500 0.159 0.000 2.855 80 R HA 0.377 4.717 4.340 0.000 0.000 0.266 80 R C -1.007 175.389 176.300 0.160 0.000 1.034 80 R CA -1.039 55.130 56.100 0.114 0.000 0.944 80 R CB 1.983 32.272 30.300 -0.019 0.000 1.219 80 R HN 0.537 nan 8.270 nan 0.000 0.474 81 E N 0.115 120.401 120.200 0.145 0.000 2.415 81 E HA 0.095 4.445 4.350 0.000 0.000 0.262 81 E C -0.095 176.641 176.600 0.227 0.000 1.038 81 E CA 0.188 56.680 56.400 0.153 0.000 0.921 81 E CB 0.855 30.638 29.700 0.138 0.000 0.950 81 E HN 0.626 nan 8.360 nan 0.000 0.438 82 G N 1.901 110.796 108.800 0.158 0.000 2.521 82 G HA2 0.512 4.472 3.960 0.000 0.000 0.323 82 G HA3 0.512 4.472 3.960 0.000 0.000 0.323 82 G C -1.576 173.443 174.900 0.198 0.000 1.211 82 G CA -0.732 44.416 45.100 0.080 0.000 0.979 82 G HN 0.627 nan 8.290 nan 0.000 0.490 83 W N -0.562 120.758 121.300 0.033 0.000 3.127 83 W HA 0.689 5.349 4.660 0.000 0.000 0.330 83 W C -0.237 176.288 176.519 0.008 0.000 1.187 83 W CA -1.613 55.742 57.345 0.017 0.000 1.198 83 W CB 1.068 30.534 29.460 0.011 0.000 1.408 83 W HN 0.476 nan 8.180 nan 0.000 0.529 84 R N 2.348 122.915 120.500 0.112 0.000 2.504 84 R HA 0.399 4.739 4.340 0.000 0.000 0.291 84 R C -0.384 175.939 176.300 0.037 0.000 0.974 84 R CA 0.794 56.909 56.100 0.026 0.000 1.077 84 R CB 0.282 30.620 30.300 0.064 0.000 0.926 84 R HN 0.651 nan 8.270 nan 0.000 0.407 85 A N 1.908 124.685 122.820 -0.071 0.000 2.466 85 A HA 0.397 4.717 4.320 0.000 0.000 0.284 85 A C 0.792 178.345 177.584 -0.053 0.000 1.049 85 A CA -0.404 51.608 52.037 -0.040 0.000 0.760 85 A CB 1.565 20.491 19.000 -0.125 0.000 1.274 85 A HN 0.782 nan 8.150 nan 0.000 0.412 86 G N 0.960 109.750 108.800 -0.016 0.000 2.442 86 G HA2 0.048 4.008 3.960 0.000 0.000 0.219 86 G HA3 0.048 4.008 3.960 0.000 0.000 0.219 86 G C 0.796 175.675 174.900 -0.035 0.000 1.141 86 G CA 1.315 46.402 45.100 -0.021 0.000 0.763 86 G HN 0.836 nan 8.290 nan 0.000 0.554 87 R N -1.536 118.939 120.500 -0.040 0.000 2.604 87 R HA 0.555 4.895 4.340 0.000 0.000 0.270 87 R C -2.347 173.903 176.300 -0.083 0.000 1.052 87 R CA -0.837 55.231 56.100 -0.054 0.000 0.902 87 R CB 1.482 31.762 30.300 -0.034 0.000 1.233 87 R HN 0.081 nan 8.270 nan 0.000 0.455 88 L N 2.723 123.868 121.223 -0.129 0.000 2.404 88 L HA 0.481 4.821 4.340 0.000 0.000 0.272 88 L C -1.355 175.337 176.870 -0.296 0.000 0.980 88 L CA -0.039 54.663 54.840 -0.229 0.000 0.836 88 L CB 1.907 43.777 42.059 -0.316 0.000 1.238 88 L HN 0.656 nan 8.230 nan 0.000 0.408 89 E N 4.251 124.282 120.200 -0.282 0.000 2.199 89 E HA 0.455 4.805 4.350 0.000 0.000 0.269 89 E C -1.352 175.086 176.600 -0.269 0.000 0.899 89 E CA -0.558 55.724 56.400 -0.198 0.000 0.772 89 E CB 1.769 31.437 29.700 -0.053 0.000 1.155 89 E HN 0.343 nan 8.360 nan 0.000 0.408 90 F N 1.283 121.252 119.950 0.033 0.000 2.379 90 F HA 0.211 4.738 4.527 0.000 0.000 0.332 90 F C 0.768 176.594 175.800 0.044 0.000 1.096 90 F CA -0.573 57.455 58.000 0.046 0.000 1.105 90 F CB 0.921 39.945 39.000 0.040 0.000 1.189 90 F HN 0.199 nan 8.300 nan 0.000 0.515 91 Q N 3.006 122.947 119.800 0.234 0.000 2.430 91 Q HA 0.331 4.671 4.340 0.000 0.000 0.245 91 Q C -0.626 175.461 176.000 0.145 0.000 1.021 91 Q CA -0.393 55.499 55.803 0.148 0.000 0.867 91 Q CB 1.092 29.895 28.738 0.108 0.000 1.210 91 Q HN 0.685 nan 8.270 nan 0.000 0.487 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 0.083 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