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 3ccu_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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 Q N 1.960 121.745 119.800 -0.026 0.000 2.260 2 Q HA 0.750 5.090 4.340 0.000 0.000 0.242 2 Q C -1.223 174.751 176.000 -0.043 0.000 0.932 2 Q CA -0.196 55.580 55.803 -0.045 0.000 0.891 2 Q CB 2.147 30.877 28.738 -0.014 0.000 1.222 2 Q HN 0.875 nan 8.270 nan 0.000 0.453 3 M N 2.495 122.057 119.600 -0.063 0.000 2.365 3 M HA 0.342 4.822 4.480 0.000 0.000 0.287 3 M C -2.715 173.666 176.300 0.135 0.000 1.154 3 M CA -1.727 53.572 55.300 -0.003 0.000 0.941 3 M CB 2.839 35.403 32.600 -0.060 0.000 1.704 3 M HN 0.198 nan 8.290 nan 0.000 0.479 4 P HA 0.110 nan 4.420 nan 0.000 0.271 4 P C -0.628 176.931 177.300 0.430 0.000 1.216 4 P CA 0.056 63.313 63.100 0.263 0.000 0.771 4 P CB 1.087 32.916 31.700 0.216 0.000 0.864 5 R N 4.134 124.839 120.500 0.342 0.000 2.115 5 R HA -0.028 4.312 4.340 0.000 0.000 0.230 5 R C 0.523 176.937 176.300 0.190 0.000 1.111 5 R CA 1.436 57.674 56.100 0.231 0.000 0.976 5 R CB 0.129 30.484 30.300 0.091 0.000 0.870 5 R HN 0.488 nan 8.270 nan 0.000 0.445 6 R N -0.752 119.890 120.500 0.236 0.000 2.673 6 R HA 0.411 4.751 4.340 0.000 0.000 0.281 6 R C -1.368 175.124 176.300 0.321 0.000 0.991 6 R CA -0.710 55.492 56.100 0.169 0.000 0.896 6 R CB 1.967 32.316 30.300 0.082 0.000 1.201 6 R HN 0.109 nan 8.270 nan 0.000 0.457 7 F N -1.696 118.345 119.950 0.152 0.000 2.744 7 F HA 0.392 4.919 4.527 0.000 0.000 0.311 7 F C -1.424 174.483 175.800 0.179 0.000 1.144 7 F CA -1.310 56.781 58.000 0.150 0.000 0.938 7 F CB 1.215 40.304 39.000 0.149 0.000 1.292 7 F HN 0.197 nan 8.300 nan 0.000 0.444 8 N N 1.653 120.566 118.700 0.354 0.000 2.497 8 N HA 0.461 5.201 4.740 0.000 0.000 0.271 8 N C -0.672 175.040 175.510 0.337 0.000 1.142 8 N CA 0.609 53.827 53.050 0.279 0.000 0.965 8 N CB 1.564 40.220 38.487 0.282 0.000 1.077 8 N HN 0.843 nan 8.380 nan 0.000 0.462 9 T N 1.198 115.826 114.554 0.123 0.000 2.733 9 T HA 0.086 4.436 4.350 0.000 0.000 0.312 9 T C -1.493 172.891 174.700 -0.528 0.000 1.590 9 T CA -0.634 61.386 62.100 -0.134 0.000 1.005 9 T CB 0.157 69.048 68.868 0.039 0.000 1.528 9 T HN 0.316 nan 8.240 nan 0.000 0.496 10 Y N 2.100 121.842 120.300 -0.930 0.000 2.632 10 Y HA 0.416 4.966 4.550 -0.000 0.000 0.329 10 Y C 0.466 176.105 175.900 -0.435 0.000 1.174 10 Y CA -0.243 57.446 58.100 -0.685 0.000 1.469 10 Y CB 0.147 38.351 38.460 -0.427 0.000 1.242 10 Y HN 0.715 nan 8.280 nan 0.000 0.540 11 C N 10.937 129.787 119.300 -0.751 0.000 2.239 11 C HA 0.400 4.860 4.460 0.000 0.000 0.325 11 C C -1.062 173.328 174.990 -0.999 0.000 1.231 11 C CA -2.300 56.399 59.018 -0.532 0.000 1.652 11 C CB -0.005 27.684 27.740 -0.086 0.000 2.284 11 C HN 0.836 nan 8.230 nan 0.000 0.499 12 P HA -0.135 nan 4.420 nan 0.000 0.228 12 P C 0.841 177.824 177.300 -0.527 0.000 1.151 12 P CA 1.560 64.241 63.100 -0.699 0.000 0.770 12 P CB -0.012 31.325 31.700 -0.605 0.000 0.786 13 H N -1.096 117.853 119.070 -0.201 0.000 2.370 13 H HA 0.097 4.653 4.556 -0.000 0.000 0.304 13 H C 2.195 177.460 175.328 -0.104 0.000 1.055 13 H CA 0.712 56.698 56.048 -0.102 0.000 1.373 13 H CB -0.985 28.746 29.762 -0.052 0.000 1.423 13 H HN 0.180 nan 8.280 nan 0.000 0.533 14 C N 0.776 120.051 119.300 -0.042 0.000 2.468 14 C HA -0.003 4.457 4.460 0.000 0.000 0.277 14 C C 1.306 176.252 174.990 -0.072 0.000 1.400 14 C CA 0.265 59.254 59.018 -0.049 0.000 1.770 14 C CB -0.901 26.805 27.740 -0.057 0.000 1.905 14 C HN 0.682 nan 8.230 nan 0.000 0.519 15 N N 1.644 120.232 118.700 -0.188 0.000 2.780 15 N HA -0.161 4.579 4.740 0.000 0.000 0.248 15 N C -0.422 175.118 175.510 0.051 0.000 1.102 15 N CA 1.507 54.507 53.050 -0.083 0.000 0.697 15 N CB -1.060 37.458 38.487 0.053 0.000 1.028 15 N HN 0.898 nan 8.380 nan 0.000 0.554 16 E N -1.374 118.774 120.200 -0.087 0.000 2.388 16 E HA 0.226 4.576 4.350 0.000 0.000 0.281 16 E C -1.307 175.362 176.600 0.115 0.000 1.046 16 E CA -0.823 55.658 56.400 0.135 0.000 0.825 16 E CB 0.445 30.203 29.700 0.097 0.000 1.243 16 E HN 0.143 nan 8.360 nan 0.000 0.438 17 H N 1.429 120.571 119.070 0.120 0.000 3.034 17 H HA 0.172 4.728 4.556 -0.000 0.000 0.324 17 H C -0.287 175.089 175.328 0.080 0.000 1.015 17 H CA 0.793 56.916 56.048 0.125 0.000 1.429 17 H CB 0.580 30.428 29.762 0.143 0.000 1.429 17 H HN 0.303 nan 8.280 nan 0.000 0.585 18 Q N 1.457 121.339 119.800 0.137 0.000 2.553 18 Q HA 0.203 4.543 4.340 0.000 0.000 0.293 18 Q C -0.519 175.520 176.000 0.066 0.000 1.038 18 Q CA -0.892 54.941 55.803 0.050 0.000 0.777 18 Q CB 2.214 30.899 28.738 -0.089 0.000 1.487 18 Q HN 0.703 nan 8.270 nan 0.000 0.426 19 E N 1.466 121.651 120.200 -0.025 0.000 2.129 19 E HA 0.173 4.523 4.350 0.000 0.000 0.283 19 E C -0.991 175.520 176.600 -0.148 0.000 1.080 19 E CA -0.041 56.344 56.400 -0.024 0.000 0.867 19 E CB 0.305 29.999 29.700 -0.010 0.000 1.056 19 E HN 0.380 nan 8.360 nan 0.000 0.404 20 H N 2.438 121.376 119.070 -0.219 0.000 2.483 20 H HA 0.235 4.791 4.556 -0.000 0.000 0.338 20 H C -0.381 174.803 175.328 -0.240 0.000 1.152 20 H CA -0.489 55.424 56.048 -0.225 0.000 1.264 20 H CB 1.230 30.842 29.762 -0.250 0.000 1.510 20 H HN 0.476 nan 8.280 nan 0.000 0.530 21 E N 2.107 122.280 120.200 -0.045 0.000 2.171 21 E HA 0.376 4.726 4.350 0.000 0.000 0.271 21 E C -1.209 175.338 176.600 -0.088 0.000 0.916 21 E CA -0.815 55.547 56.400 -0.063 0.000 0.774 21 E CB 1.251 30.905 29.700 -0.077 0.000 1.128 21 E HN 0.300 nan 8.360 nan 0.000 0.403 22 V N 4.226 124.087 119.914 -0.089 0.000 2.439 22 V HA 0.352 4.472 4.120 0.000 0.000 0.282 22 V C 0.005 175.895 176.094 -0.340 0.000 1.039 22 V CA -0.367 61.830 62.300 -0.172 0.000 0.913 22 V CB 1.330 33.214 31.823 0.101 0.000 0.983 22 V HN 0.712 nan 8.190 nan 0.000 0.460 23 E N 3.525 123.540 120.200 -0.310 0.000 2.340 23 E HA 0.444 4.794 4.350 0.000 0.000 0.273 23 E C -1.090 175.412 176.600 -0.164 0.000 0.891 23 E CA -0.951 55.259 56.400 -0.316 0.000 0.757 23 E CB 2.068 31.637 29.700 -0.219 0.000 1.231 23 E HN 0.580 nan 8.360 nan 0.000 0.439 24 K N 1.836 122.179 120.400 -0.095 0.000 2.322 24 K HA 0.193 4.513 4.320 0.000 0.000 0.283 24 K C -0.550 176.029 176.600 -0.036 0.000 1.042 24 K CA -0.451 55.837 56.287 0.002 0.000 0.958 24 K CB 1.283 33.826 32.500 0.071 0.000 0.984 24 K HN 0.273 nan 8.250 nan 0.000 0.473 25 V N 5.391 125.287 119.914 -0.031 0.000 2.420 25 V HA -0.041 4.079 4.120 0.000 0.000 0.274 25 V C 0.756 176.840 176.094 -0.018 0.000 1.003 25 V CA 0.389 62.675 62.300 -0.025 0.000 1.092 25 V CB -0.491 31.323 31.823 -0.013 0.000 1.002 25 V HN 0.617 nan 8.190 nan 0.000 0.473 26 R N 3.362 123.850 120.500 -0.020 0.000 2.390 26 R HA 0.293 4.633 4.340 0.000 0.000 0.291 26 R C 0.363 176.658 176.300 -0.009 0.000 1.070 26 R CA -0.354 55.737 56.100 -0.015 0.000 1.014 26 R CB 0.838 31.126 30.300 -0.019 0.000 1.007 26 R HN 0.671 nan 8.270 nan 0.000 0.466 27 S N 1.254 116.951 115.700 -0.005 0.000 2.525 27 S HA 0.071 4.541 4.470 0.000 0.000 0.285 27 S C 0.543 175.143 174.600 -0.000 0.000 1.283 27 S CA -0.453 57.746 58.200 -0.001 0.000 1.072 27 S CB 0.999 64.200 63.200 0.000 0.000 0.867 27 S HN 0.709 nan 8.310 nan 0.000 0.492 28 G N 2.378 111.180 108.800 0.003 0.000 2.444 28 G HA2 0.351 4.311 3.960 0.000 0.000 0.268 28 G HA3 0.351 4.311 3.960 0.000 0.000 0.268 28 G C -0.095 174.808 174.900 0.005 0.000 1.203 28 G CA -0.672 44.430 45.100 0.003 0.000 0.835 28 G HN 0.653 nan 8.290 nan 0.000 0.543 29 R N 0.719 121.221 120.500 0.003 0.000 2.641 29 R HA 0.154 4.494 4.340 0.000 0.000 0.269 29 R C 0.346 176.650 176.300 0.006 0.000 1.074 29 R CA -0.097 56.005 56.100 0.003 0.000 1.133 29 R CB 0.470 30.770 30.300 0.001 0.000 1.029 29 R HN 0.610 nan 8.270 nan 0.000 0.488 30 Q N 0.005 119.809 119.800 0.007 0.000 2.260 30 Q HA 0.096 4.436 4.340 0.000 0.000 0.242 30 Q C 0.904 176.907 176.000 0.006 0.000 0.932 30 Q CA -0.098 55.710 55.803 0.009 0.000 0.891 30 Q CB 1.692 30.436 28.738 0.010 0.000 1.222 30 Q HN 0.773 nan 8.270 nan 0.000 0.453 31 T N -2.634 111.925 114.554 0.009 0.000 3.044 31 T HA 0.148 4.498 4.350 0.000 0.000 0.255 31 T C 1.259 175.960 174.700 0.001 0.000 1.073 31 T CA 0.371 62.475 62.100 0.006 0.000 1.125 31 T CB 0.018 68.893 68.868 0.011 0.000 0.908 31 T HN 0.941 nan 8.240 nan 0.000 0.480 32 G N 1.503 110.303 108.800 0.000 0.000 2.198 32 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 32 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 32 G C 0.456 175.347 174.900 -0.014 0.000 1.025 32 G CA 0.589 45.682 45.100 -0.012 0.000 0.769 32 G HN 0.559 nan 8.290 nan 0.000 0.507 33 M N -1.475 118.126 119.600 0.002 0.000 2.347 33 M HA 0.257 4.737 4.480 0.000 0.000 0.324 33 M C 0.998 177.318 176.300 0.033 0.000 1.028 33 M CA -0.139 55.167 55.300 0.009 0.000 0.988 33 M CB 0.606 33.214 32.600 0.012 0.000 1.528 33 M HN 0.058 nan 8.290 nan 0.000 0.550 34 K N -0.248 120.179 120.400 0.045 0.000 2.118 34 K HA 0.006 4.326 4.320 0.000 0.000 0.240 34 K C 0.375 177.052 176.600 0.127 0.000 1.035 34 K CA -0.064 56.282 56.287 0.099 0.000 0.899 34 K CB 0.436 33.001 32.500 0.109 0.000 1.085 34 K HN 0.146 nan 8.250 nan 0.000 0.498 35 W N 1.532 122.844 121.300 0.019 0.000 2.333 35 W HA -0.240 4.420 4.660 0.000 0.000 0.316 35 W C 1.514 178.054 176.519 0.036 0.000 1.215 35 W CA 1.386 58.746 57.345 0.024 0.000 1.278 35 W CB -0.328 29.150 29.460 0.030 0.000 1.154 35 W HN 0.582 nan 8.180 nan 0.000 0.486 36 I N 1.545 122.092 120.570 -0.038 0.000 2.248 36 I HA -0.331 3.839 4.170 0.000 0.000 0.248 36 I C 1.978 177.929 176.117 -0.276 0.000 1.107 36 I CA 2.194 63.327 61.300 -0.279 0.000 1.373 36 I CB -0.747 37.292 38.000 0.064 0.000 1.055 36 I HN 0.040 nan 8.210 nan 0.000 0.418 37 D N 0.081 120.384 120.400 -0.162 0.000 2.144 37 D HA -0.167 4.473 4.640 0.000 0.000 0.199 37 D C 2.284 178.437 176.300 -0.245 0.000 0.984 37 D CA 1.161 55.063 54.000 -0.164 0.000 0.834 37 D CB -0.149 40.603 40.800 -0.081 0.000 0.955 37 D HN 0.457 nan 8.370 nan 0.000 0.465 38 R N 0.595 120.941 120.500 -0.256 0.000 2.090 38 R HA -0.038 4.302 4.340 0.000 0.000 0.228 38 R C 2.362 178.442 176.300 -0.366 0.000 1.110 38 R CA 0.537 56.488 56.100 -0.249 0.000 0.973 38 R CB -0.247 29.955 30.300 -0.162 0.000 0.869 38 R HN 0.204 nan 8.270 nan 0.000 0.440 39 Q N 1.090 120.546 119.800 -0.574 0.000 2.170 39 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 39 Q C 2.162 177.767 176.000 -0.659 0.000 0.976 39 Q CA 1.288 56.749 55.803 -0.570 0.000 0.858 39 Q CB 0.096 28.332 28.738 -0.836 0.000 0.907 39 Q HN 0.225 nan 8.270 nan 0.000 0.433 40 R N 0.313 120.260 120.500 -0.922 0.000 2.062 40 R HA -0.150 4.190 4.340 0.000 0.000 0.231 40 R C 1.900 177.748 176.300 -0.753 0.000 1.136 40 R CA 1.810 57.035 56.100 -1.458 0.000 0.948 40 R CB -0.007 29.722 30.300 -0.952 0.000 0.845 40 R HN 0.300 nan 8.270 nan 0.000 0.430 41 E N -0.201 119.728 120.200 -0.451 0.000 2.051 41 E HA -0.208 4.142 4.350 0.000 0.000 0.192 41 E C 2.295 178.760 176.600 -0.224 0.000 0.991 41 E CA 1.093 57.329 56.400 -0.274 0.000 0.799 41 E CB -0.072 29.512 29.700 -0.193 0.000 0.748 41 E HN 0.294 nan 8.360 nan 0.000 0.449 42 R N 0.633 120.997 120.500 -0.226 0.000 2.070 42 R HA -0.078 4.262 4.340 0.000 0.000 0.232 42 R C 1.615 177.848 176.300 -0.112 0.000 1.138 42 R CA 1.351 57.366 56.100 -0.141 0.000 0.936 42 R CB -0.169 30.060 30.300 -0.118 0.000 0.839 42 R HN 0.103 nan 8.270 nan 0.000 0.429 43 N N 0.204 118.823 118.700 -0.134 0.000 2.515 43 N HA -0.005 4.735 4.740 0.000 0.000 0.191 43 N C -0.572 174.936 175.510 -0.004 0.000 1.182 43 N CA 0.424 53.462 53.050 -0.019 0.000 0.879 43 N CB 0.499 39.067 38.487 0.136 0.000 0.984 43 N HN -0.033 nan 8.380 nan 0.000 0.453 44 S N -0.253 115.391 115.700 -0.094 0.000 2.422 44 S HA 0.709 5.179 4.470 0.000 0.000 0.308 44 S C 0.693 175.273 174.600 -0.033 0.000 1.097 44 S CA -0.747 57.423 58.200 -0.051 0.000 1.099 44 S CB 1.735 64.868 63.200 -0.113 0.000 0.976 44 S HN 0.382 nan 8.310 nan 0.000 0.471 45 G N 1.927 110.724 108.800 -0.004 0.000 3.137 45 G HA2 0.576 4.536 3.960 0.000 0.000 0.196 45 G HA3 0.576 4.536 3.960 0.000 0.000 0.196 45 G C -0.715 174.185 174.900 0.001 0.000 1.135 45 G CA -0.858 44.239 45.100 -0.006 0.000 0.803 45 G HN 0.609 nan 8.290 nan 0.000 0.619 46 I N 2.010 122.582 120.570 0.002 0.000 2.648 46 I HA 0.375 4.545 4.170 0.000 0.000 0.284 46 I C 1.271 177.393 176.117 0.009 0.000 1.153 46 I CA 1.475 62.778 61.300 0.004 0.000 1.426 46 I CB 0.137 38.139 38.000 0.003 0.000 1.381 46 I HN 1.135 nan 8.210 nan 0.000 0.571 47 G N 5.206 114.011 108.800 0.009 0.000 2.642 47 G HA2 -0.302 3.658 3.960 0.000 0.000 0.231 47 G HA3 -0.302 3.658 3.960 0.000 0.000 0.231 47 G C -0.248 174.663 174.900 0.017 0.000 1.338 47 G CA -0.302 44.805 45.100 0.012 0.000 0.883 47 G HN 0.844 nan 8.290 nan 0.000 0.570 48 N N 0.662 119.373 118.700 0.019 0.000 2.395 48 N HA 0.285 5.025 4.740 0.000 0.000 0.246 48 N C 0.475 176.008 175.510 0.039 0.000 1.246 48 N CA 0.762 53.826 53.050 0.024 0.000 0.879 48 N CB 0.398 38.895 38.487 0.017 0.000 1.098 48 N HN 0.433 nan 8.380 nan 0.000 0.444 49 D N 2.212 122.647 120.400 0.059 0.000 2.501 49 D HA 0.201 4.841 4.640 0.000 0.000 0.226 49 D C 1.262 177.618 176.300 0.094 0.000 1.198 49 D CA 0.431 54.495 54.000 0.107 0.000 0.830 49 D CB -0.262 40.638 40.800 0.167 0.000 1.014 49 D HN 0.749 nan 8.370 nan 0.000 0.496 50 G N 3.221 112.037 108.800 0.027 0.000 2.591 50 G HA2 -0.463 3.497 3.960 0.000 0.000 0.298 50 G HA3 -0.463 3.497 3.960 0.000 0.000 0.298 50 G C 1.212 176.056 174.900 -0.093 0.000 1.195 50 G CA 0.863 45.944 45.100 -0.032 0.000 0.989 50 G HN 0.402 nan 8.290 nan 0.000 0.551 51 K N 0.067 120.326 120.400 -0.235 0.000 2.152 51 K HA 0.047 4.367 4.320 0.000 0.000 0.206 51 K C 2.242 178.639 176.600 -0.340 0.000 1.048 51 K CA 2.344 58.423 56.287 -0.347 0.000 0.933 51 K CB -0.366 31.815 32.500 -0.532 0.000 0.721 51 K HN 0.456 nan 8.250 nan 0.000 0.447 52 F N 1.527 121.462 119.950 -0.025 0.000 2.771 52 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 52 F C 1.463 177.248 175.800 -0.024 0.000 1.177 52 F CA 0.036 58.016 58.000 -0.033 0.000 1.450 52 F CB 0.328 39.300 39.000 -0.048 0.000 1.114 52 F HN 0.022 nan 8.300 nan 0.000 0.587 53 S N -1.107 114.642 115.700 0.082 0.000 2.539 53 S HA 0.113 4.583 4.470 0.000 0.000 0.221 53 S C 0.641 175.255 174.600 0.024 0.000 0.987 53 S CA -0.311 57.921 58.200 0.053 0.000 0.929 53 S CB 0.134 63.355 63.200 0.037 0.000 0.832 53 S HN 0.140 nan 8.310 nan 0.000 0.492 54 K N 2.067 122.470 120.400 0.005 0.000 2.202 54 K HA 0.396 4.716 4.320 0.000 0.000 0.264 54 K C -0.285 176.320 176.600 0.009 0.000 1.010 54 K CA -0.304 55.980 56.287 -0.005 0.000 0.940 54 K CB 1.145 33.627 32.500 -0.030 0.000 0.983 54 K HN 0.091 nan 8.250 nan 0.000 0.475 55 V N -0.197 119.720 119.914 0.006 0.000 2.604 55 V HA 0.396 4.516 4.120 0.000 0.000 0.305 55 V C -2.361 173.737 176.094 0.006 0.000 1.043 55 V CA -2.430 59.876 62.300 0.010 0.000 0.888 55 V CB 0.778 32.607 31.823 0.009 0.000 0.995 55 V HN 0.651 nan 8.190 nan 0.000 0.429 56 P HA 0.127 nan 4.420 nan 0.000 0.261 56 P C 0.691 177.993 177.300 0.003 0.000 1.140 56 P CA 1.315 64.419 63.100 0.007 0.000 0.757 56 P CB -0.017 31.688 31.700 0.008 0.000 0.735 57 G N 2.161 110.962 108.800 0.002 0.000 2.631 57 G HA2 0.427 4.387 3.960 0.000 0.000 0.271 57 G HA3 0.427 4.387 3.960 0.000 0.000 0.271 57 G C 0.768 175.668 174.900 0.001 0.000 1.302 57 G CA -0.221 44.880 45.100 0.001 0.000 1.002 57 G HN 0.659 nan 8.290 nan 0.000 0.519 58 G N -1.519 107.282 108.800 0.000 0.000 2.529 58 G HA2 0.427 4.387 3.960 0.000 0.000 0.234 58 G HA3 0.427 4.387 3.960 0.000 0.000 0.234 58 G C -0.593 174.306 174.900 -0.000 0.000 1.527 58 G CA -0.167 44.933 45.100 0.000 0.000 1.062 58 G HN 0.513 nan 8.290 nan 0.000 0.558 59 D N -1.011 119.388 120.400 -0.001 0.000 2.819 59 D HA 0.364 5.004 4.640 0.000 0.000 0.232 59 D C -0.691 175.607 176.300 -0.003 0.000 1.160 59 D CA -0.633 53.365 54.000 -0.003 0.000 0.858 59 D CB 2.500 43.297 40.800 -0.004 0.000 1.610 59 D HN 0.101 nan 8.370 nan 0.000 0.481 60 K N 1.903 122.301 120.400 -0.003 0.000 2.237 60 K HA 0.244 4.564 4.320 0.000 0.000 0.270 60 K C -1.287 175.311 176.600 -0.005 0.000 1.015 60 K CA -1.258 55.028 56.287 -0.003 0.000 0.949 60 K CB 0.605 33.103 32.500 -0.002 0.000 0.976 60 K HN 0.071 nan 8.250 nan 0.000 0.472 61 P HA -0.108 nan 4.420 nan 0.000 0.216 61 P C -0.478 176.818 177.300 -0.007 0.000 1.150 61 P CA 1.178 64.276 63.100 -0.004 0.000 0.843 61 P CB 0.295 31.995 31.700 -0.000 0.000 0.787 62 T N 0.930 115.479 114.554 -0.008 0.000 2.921 62 T HA 0.311 4.661 4.350 0.000 0.000 0.297 62 T C -0.355 174.332 174.700 -0.023 0.000 1.013 62 T CA -0.805 61.285 62.100 -0.016 0.000 0.990 62 T CB 2.185 71.048 68.868 -0.009 0.000 1.023 62 T HN -0.142 nan 8.240 nan 0.000 0.447 63 K N 2.423 122.800 120.400 -0.039 0.000 2.098 63 K HA 0.490 4.810 4.320 0.000 0.000 0.258 63 K C 0.164 176.715 176.600 -0.082 0.000 0.973 63 K CA -0.749 55.509 56.287 -0.049 0.000 0.898 63 K CB 1.827 34.296 32.500 -0.052 0.000 1.057 63 K HN 0.476 nan 8.250 nan 0.000 0.447 64 K N 0.701 121.053 120.400 -0.080 0.000 2.118 64 K HA 0.149 4.469 4.320 0.000 0.000 0.240 64 K C 0.072 176.538 176.600 -0.222 0.000 1.035 64 K CA -0.203 56.007 56.287 -0.127 0.000 0.899 64 K CB 0.388 32.855 32.500 -0.055 0.000 1.085 64 K HN 0.388 nan 8.250 nan 0.000 0.498 65 T N 1.504 115.821 114.554 -0.395 0.000 2.870 65 T HA 0.000 4.350 4.350 0.000 0.000 0.300 65 T C -0.430 174.125 174.700 -0.241 0.000 0.989 65 T CA 0.198 61.993 62.100 -0.508 0.000 1.139 65 T CB 0.221 68.399 68.868 -1.150 0.000 0.920 65 T HN 0.382 nan 8.240 nan 0.000 0.537 66 D N 4.143 124.443 120.400 -0.168 0.000 2.432 66 D HA 0.414 5.054 4.640 0.000 0.000 0.265 66 D C -0.718 175.548 176.300 -0.058 0.000 1.160 66 D CA -0.345 53.612 54.000 -0.071 0.000 0.911 66 D CB -0.011 40.758 40.800 -0.052 0.000 1.052 66 D HN 0.364 nan 8.370 nan 0.000 0.508 67 L N 1.692 122.892 121.223 -0.038 0.000 2.323 67 L HA 0.570 4.910 4.340 0.000 0.000 0.265 67 L C 0.238 177.034 176.870 -0.124 0.000 1.012 67 L CA -1.037 53.737 54.840 -0.110 0.000 0.820 67 L CB 2.324 44.242 42.059 -0.236 0.000 1.334 67 L HN -0.074 nan 8.230 nan 0.000 0.427 68 K N 1.213 121.476 120.400 -0.229 0.000 2.292 68 K HA 0.479 4.799 4.320 0.000 0.000 0.257 68 K C -1.779 174.626 176.600 -0.324 0.000 0.940 68 K CA -0.609 55.587 56.287 -0.152 0.000 0.811 68 K CB 1.776 34.226 32.500 -0.083 0.000 1.120 68 K HN 0.299 nan 8.250 nan 0.000 0.428 69 Y N 2.251 122.445 120.300 -0.178 0.000 2.417 69 Y HA 0.288 4.838 4.550 0.000 0.000 0.336 69 Y C 0.203 176.120 175.900 0.028 0.000 0.961 69 Y CA -0.755 57.236 58.100 -0.181 0.000 1.215 69 Y CB 0.943 39.046 38.460 -0.595 0.000 1.120 69 Y HN 0.192 nan 8.280 nan 0.000 0.499 70 R N 1.993 122.582 120.500 0.150 0.000 2.265 70 R HA 0.324 4.664 4.340 0.000 0.000 0.319 70 R C -0.462 175.825 176.300 -0.020 0.000 1.006 70 R CA -0.594 55.568 56.100 0.103 0.000 0.880 70 R CB 1.267 31.564 30.300 -0.005 0.000 1.077 70 R HN 0.739 nan 8.270 nan 0.000 0.454 71 C N 2.851 122.074 119.300 -0.129 0.000 2.653 71 C HA 0.195 4.655 4.460 0.000 0.000 0.421 71 C C 2.039 176.842 174.990 -0.311 0.000 1.334 71 C CA -0.100 58.584 59.018 -0.557 0.000 1.885 71 C CB -0.086 27.481 27.740 -0.288 0.000 2.645 71 C HN 0.999 nan 8.230 nan 0.000 0.601 72 G N 2.572 111.170 108.800 -0.337 0.000 2.421 72 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 72 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 72 G C 1.457 176.287 174.900 -0.118 0.000 1.143 72 G CA 0.937 45.932 45.100 -0.175 0.000 0.784 72 G HN 0.903 nan 8.290 nan 0.000 0.541 73 E N -0.305 119.823 120.200 -0.119 0.000 2.057 73 E HA -0.079 4.271 4.350 0.000 0.000 0.191 73 E C 2.634 179.197 176.600 -0.062 0.000 0.959 73 E CA 1.016 57.373 56.400 -0.073 0.000 0.828 73 E CB -0.122 29.544 29.700 -0.056 0.000 0.800 73 E HN 0.424 nan 8.360 nan 0.000 0.460 74 C N -0.291 118.971 119.300 -0.063 0.000 2.456 74 C HA 0.395 4.855 4.460 0.000 0.000 0.279 74 C C 1.758 176.719 174.990 -0.049 0.000 1.427 74 C CA 0.335 59.326 59.018 -0.045 0.000 1.778 74 C CB -1.008 26.716 27.740 -0.027 0.000 1.842 74 C HN 0.622 nan 8.230 nan 0.000 0.531 75 G N 0.836 109.599 108.800 -0.061 0.000 2.198 75 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 75 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 75 G C -0.181 174.699 174.900 -0.034 0.000 1.025 75 G CA 0.499 45.568 45.100 -0.052 0.000 0.769 75 G HN 0.766 nan 8.290 nan 0.000 0.507 76 K N -0.019 120.376 120.400 -0.009 0.000 2.164 76 K HA 0.750 5.070 4.320 0.000 0.000 0.258 76 K C 0.467 177.162 176.600 0.158 0.000 0.951 76 K CA -0.087 56.202 56.287 0.005 0.000 0.844 76 K CB 1.938 34.350 32.500 -0.148 0.000 1.099 76 K HN 0.403 nan 8.250 nan 0.000 0.435 77 A N 2.336 125.248 122.820 0.152 0.000 2.269 77 A HA 0.493 4.813 4.320 0.000 0.000 0.319 77 A C -0.748 177.073 177.584 0.396 0.000 1.110 77 A CA -0.422 51.755 52.037 0.233 0.000 0.847 77 A CB 0.500 19.566 19.000 0.110 0.000 1.161 77 A HN 0.952 nan 8.150 nan 0.000 0.497 78 H N -0.665 118.567 119.070 0.271 0.000 3.012 78 H HA 0.616 5.172 4.556 0.000 0.000 0.367 78 H C -2.047 173.421 175.328 0.233 0.000 1.211 78 H CA -0.877 55.300 56.048 0.214 0.000 1.139 78 H CB 0.530 30.329 29.762 0.063 0.000 1.838 78 H HN 0.508 nan 8.280 nan 0.000 0.550 79 L N 1.903 123.238 121.223 0.186 0.000 2.352 79 L HA 0.642 4.982 4.340 0.000 0.000 0.269 79 L C 0.439 177.405 176.870 0.159 0.000 1.034 79 L CA -0.878 54.062 54.840 0.167 0.000 0.806 79 L CB 1.484 43.630 42.059 0.144 0.000 1.244 79 L HN 0.528 nan 8.230 nan 0.000 0.447 80 R N 0.043 120.651 120.500 0.179 0.000 2.867 80 R HA 0.311 4.651 4.340 0.000 0.000 0.268 80 R C -1.032 175.377 176.300 0.182 0.000 1.014 80 R CA -0.982 55.192 56.100 0.123 0.000 0.946 80 R CB 2.206 32.488 30.300 -0.030 0.000 1.208 80 R HN 0.550 nan 8.270 nan 0.000 0.477 81 E N 0.401 120.696 120.200 0.159 0.000 2.384 81 E HA 0.122 4.472 4.350 0.000 0.000 0.266 81 E C -0.261 176.501 176.600 0.269 0.000 1.012 81 E CA -0.076 56.425 56.400 0.169 0.000 0.901 81 E CB 0.780 30.560 29.700 0.134 0.000 0.967 81 E HN 0.683 nan 8.360 nan 0.000 0.435 82 G N 3.468 112.388 108.800 0.201 0.000 2.547 82 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 82 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 82 G C -1.439 173.628 174.900 0.279 0.000 1.211 82 G CA -0.631 44.567 45.100 0.163 0.000 0.950 82 G HN 0.700 nan 8.290 nan 0.000 0.504 83 W N -0.612 120.711 121.300 0.039 0.000 3.138 83 W HA 0.672 5.332 4.660 -0.000 0.000 0.331 83 W C -0.225 176.301 176.519 0.011 0.000 1.166 83 W CA -1.614 55.744 57.345 0.021 0.000 1.212 83 W CB 1.083 30.553 29.460 0.017 0.000 1.399 83 W HN 0.466 nan 8.180 nan 0.000 0.514 84 R N 2.477 123.045 120.500 0.112 0.000 2.504 84 R HA 0.369 4.709 4.340 0.000 0.000 0.291 84 R C -0.333 175.979 176.300 0.020 0.000 0.974 84 R CA 0.922 57.035 56.100 0.023 0.000 1.077 84 R CB 0.199 30.534 30.300 0.057 0.000 0.926 84 R HN 0.644 nan 8.270 nan 0.000 0.407 85 A N 1.930 124.701 122.820 -0.082 0.000 2.456 85 A HA 0.407 4.727 4.320 0.000 0.000 0.288 85 A C 0.756 178.298 177.584 -0.070 0.000 1.042 85 A CA -0.412 51.586 52.037 -0.065 0.000 0.738 85 A CB 1.617 20.519 19.000 -0.164 0.000 1.266 85 A HN 0.770 nan 8.150 nan 0.000 0.407 86 G N 0.760 109.541 108.800 -0.032 0.000 2.432 86 G HA2 0.123 4.083 3.960 0.000 0.000 0.219 86 G HA3 0.123 4.083 3.960 0.000 0.000 0.219 86 G C 0.780 175.653 174.900 -0.046 0.000 1.135 86 G CA 1.113 46.194 45.100 -0.033 0.000 0.767 86 G HN 0.805 nan 8.290 nan 0.000 0.550 87 R N -1.454 119.012 120.500 -0.056 0.000 2.643 87 R HA 0.521 4.861 4.340 0.000 0.000 0.269 87 R C -2.395 173.843 176.300 -0.103 0.000 1.037 87 R CA -0.815 55.244 56.100 -0.069 0.000 0.894 87 R CB 1.555 31.828 30.300 -0.045 0.000 1.238 87 R HN 0.086 nan 8.270 nan 0.000 0.459 88 L N 2.723 123.857 121.223 -0.149 0.000 2.446 88 L HA 0.468 4.808 4.340 0.000 0.000 0.268 88 L C -1.295 175.377 176.870 -0.330 0.000 0.975 88 L CA -0.045 54.642 54.840 -0.255 0.000 0.848 88 L CB 1.815 43.669 42.059 -0.342 0.000 1.225 88 L HN 0.612 nan 8.230 nan 0.000 0.410 89 E N 4.302 124.318 120.200 -0.307 0.000 2.212 89 E HA 0.445 4.795 4.350 0.000 0.000 0.268 89 E C -1.345 175.060 176.600 -0.325 0.000 0.902 89 E CA -0.632 55.629 56.400 -0.232 0.000 0.779 89 E CB 1.883 31.539 29.700 -0.072 0.000 1.172 89 E HN 0.353 nan 8.360 nan 0.000 0.409 90 F N 1.152 121.116 119.950 0.024 0.000 2.379 90 F HA 0.203 4.730 4.527 -0.000 0.000 0.332 90 F C 0.788 176.610 175.800 0.037 0.000 1.096 90 F CA -0.663 57.359 58.000 0.037 0.000 1.105 90 F CB 1.000 40.019 39.000 0.032 0.000 1.189 90 F HN 0.148 nan 8.300 nan 0.000 0.515 91 Q N 2.990 122.931 119.800 0.235 0.000 2.398 91 Q HA 0.382 4.722 4.340 0.000 0.000 0.251 91 Q C -0.676 175.410 176.000 0.144 0.000 0.999 91 Q CA -0.433 55.458 55.803 0.146 0.000 0.874 91 Q CB 1.369 30.171 28.738 0.106 0.000 1.215 91 Q HN 0.736 nan 8.270 nan 0.000 0.470 92 E N 0.000 120.267 120.200 0.112 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.448 56.400 0.080 0.000 0.976 92 E CB 0.000 29.744 29.700 0.073 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440