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 3i5s_1_A DATA FIRST_RESID 4 DATA SEQUENCE EGYQYRALYD YKKEREEDID LHLGDILTVN KGSLVALGFS DGQEARPEEI DATA SEQUENCE GWLNGYNETT GERGDFPGTY VEYIGRK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.444 176.600 -0.260 0.000 0.000 4 E CA 0.000 56.325 56.400 -0.126 0.000 0.000 4 E CB 0.000 29.642 29.700 -0.097 0.000 0.000 5 G N 1.161 109.838 108.800 -0.205 0.000 2.599 5 G HA2 0.357 4.330 3.960 0.022 0.000 0.264 5 G HA3 0.357 4.330 3.960 0.022 0.000 0.264 5 G C -0.627 174.112 174.900 -0.269 0.000 1.200 5 G CA -0.099 44.849 45.100 -0.254 0.000 0.896 5 G HN 0.230 nan 8.290 nan 0.000 0.536 6 Y N -0.526 119.850 120.300 0.127 0.000 2.334 6 Y HA 0.400 4.957 4.550 0.012 0.000 0.328 6 Y C 0.883 176.763 175.900 -0.033 0.000 1.130 6 Y CA -0.453 57.699 58.100 0.085 0.000 1.163 6 Y CB 1.384 39.933 38.460 0.149 0.000 1.207 6 Y HN 0.338 nan 8.280 nan 0.000 0.471 7 Q N 2.252 122.001 119.800 -0.086 0.000 2.309 7 Q HA 0.486 4.839 4.340 0.022 0.000 0.264 7 Q C -1.580 174.156 176.000 -0.440 0.000 1.008 7 Q CA -0.855 54.852 55.803 -0.160 0.000 0.853 7 Q CB 2.197 30.869 28.738 -0.111 0.000 1.314 7 Q HN 0.674 nan 8.270 nan 0.000 0.448 8 Y N -0.135 120.222 120.300 0.095 0.000 2.602 8 Y HA 0.597 5.158 4.550 0.019 0.000 0.342 8 Y C -0.330 175.564 175.900 -0.011 0.000 1.029 8 Y CA -1.083 57.062 58.100 0.075 0.000 1.080 8 Y CB 2.013 40.568 38.460 0.158 0.000 1.284 8 Y HN 0.469 nan 8.280 nan 0.000 0.485 9 R N 0.967 121.551 120.500 0.141 0.000 2.628 9 R HA 0.830 5.183 4.340 0.022 0.000 0.288 9 R C -1.309 174.998 176.300 0.011 0.000 0.980 9 R CA -0.798 55.322 56.100 0.033 0.000 0.891 9 R CB 1.448 31.741 30.300 -0.012 0.000 1.188 9 R HN 0.863 nan 8.270 nan 0.000 0.450 10 A N 4.495 127.300 122.820 -0.024 0.000 2.488 10 A HA 0.208 4.541 4.320 0.022 0.000 0.249 10 A C 0.584 178.108 177.584 -0.100 0.000 1.083 10 A CA -0.203 51.818 52.037 -0.028 0.000 0.768 10 A CB 0.141 19.139 19.000 -0.004 0.000 1.017 10 A HN 0.874 nan 8.150 nan 0.000 0.496 11 L N 1.164 122.249 121.223 -0.229 0.000 2.357 11 L HA 0.172 4.525 4.340 0.022 0.000 0.211 11 L C -0.241 176.211 176.870 -0.697 0.000 1.075 11 L CA 0.521 55.006 54.840 -0.592 0.000 0.830 11 L CB -0.284 41.165 42.059 -1.018 0.000 0.996 11 L HN 0.764 nan 8.230 nan 0.000 0.467 12 Y N -1.698 118.649 120.300 0.079 0.000 2.605 12 Y HA 0.409 4.971 4.550 0.021 0.000 0.343 12 Y C -0.661 175.367 175.900 0.214 0.000 1.036 12 Y CA -1.898 56.274 58.100 0.120 0.000 1.065 12 Y CB 0.537 39.032 38.460 0.057 0.000 1.288 12 Y HN -0.233 nan 8.280 nan 0.000 0.481 13 D N 0.752 121.360 120.400 0.346 0.000 2.351 13 D HA 0.143 4.796 4.640 0.022 0.000 0.251 13 D C -1.367 175.103 176.300 0.284 0.000 1.137 13 D CA 0.331 54.462 54.000 0.218 0.000 0.879 13 D CB 0.381 41.262 40.800 0.136 0.000 1.181 13 D HN 0.429 nan 8.370 nan 0.000 0.448 14 Y N 1.697 121.982 120.300 -0.025 0.000 2.341 14 Y HA 0.321 4.885 4.550 0.023 0.000 0.338 14 Y C -0.571 175.247 175.900 -0.136 0.000 0.965 14 Y CA -1.067 56.938 58.100 -0.158 0.000 1.108 14 Y CB 1.170 39.388 38.460 -0.405 0.000 1.180 14 Y HN 0.145 nan 8.280 nan 0.000 0.458 15 K N 6.867 126.829 120.400 -0.730 0.000 2.234 15 K HA 0.256 4.589 4.320 0.022 0.000 0.277 15 K C -0.493 175.547 176.600 -0.935 0.000 1.038 15 K CA -0.829 55.094 56.287 -0.607 0.000 0.888 15 K CB 0.604 32.919 32.500 -0.309 0.000 1.091 15 K HN 0.796 nan 8.250 nan 0.000 0.467 16 K N 2.945 123.010 120.400 -0.558 0.000 2.469 16 K HA -0.056 4.277 4.320 0.022 0.000 0.274 16 K C -0.331 176.153 176.600 -0.195 0.000 0.983 16 K CA 0.434 56.532 56.287 -0.315 0.000 0.974 16 K CB 0.927 33.387 32.500 -0.067 0.000 0.913 16 K HN 0.629 nan 8.250 nan 0.000 0.493 17 E N 1.749 121.927 120.200 -0.037 0.000 2.329 17 E HA 0.088 4.451 4.350 0.022 0.000 0.189 17 E C 0.045 176.638 176.600 -0.011 0.000 0.997 17 E CA -0.396 55.998 56.400 -0.009 0.000 1.062 17 E CB 0.285 30.022 29.700 0.061 0.000 1.260 17 E HN 0.477 nan 8.360 nan 0.000 0.490 18 R N 1.543 122.033 120.500 -0.016 0.000 2.774 18 R HA 0.042 4.395 4.340 0.022 0.000 0.269 18 R C 1.113 177.402 176.300 -0.019 0.000 1.068 18 R CA 0.154 56.229 56.100 -0.043 0.000 1.180 18 R CB 0.318 30.557 30.300 -0.102 0.000 1.077 18 R HN 0.229 nan 8.270 nan 0.000 0.513 19 E N 0.910 121.097 120.200 -0.021 0.000 2.204 19 E HA -0.204 4.159 4.350 0.022 0.000 0.195 19 E C 0.692 177.298 176.600 0.009 0.000 0.990 19 E CA 1.207 57.604 56.400 -0.005 0.000 0.821 19 E CB 0.295 29.990 29.700 -0.008 0.000 0.750 19 E HN 0.392 nan 8.360 nan 0.000 0.477 20 E N 0.625 120.825 120.200 -0.001 0.000 2.474 20 E HA 0.008 4.371 4.350 0.022 0.000 0.194 20 E C -0.413 176.223 176.600 0.059 0.000 1.041 20 E CA 0.092 56.502 56.400 0.017 0.000 0.874 20 E CB 0.246 29.938 29.700 -0.014 0.000 0.914 20 E HN 0.202 nan 8.360 nan 0.000 0.498 21 D N -0.173 120.273 120.400 0.076 0.000 2.393 21 D HA 0.241 4.894 4.640 0.022 0.000 0.246 21 D C 0.634 177.045 176.300 0.185 0.000 1.275 21 D CA -0.013 54.099 54.000 0.186 0.000 0.979 21 D CB 0.676 41.635 40.800 0.264 0.000 1.101 21 D HN 0.083 nan 8.370 nan 0.000 0.505 22 I N -3.179 117.547 120.570 0.259 0.000 3.074 22 I HA 0.469 4.652 4.170 0.022 0.000 0.310 22 I C -1.137 175.068 176.117 0.147 0.000 1.153 22 I CA -1.170 60.230 61.300 0.167 0.000 0.993 22 I CB 2.134 40.222 38.000 0.147 0.000 1.237 22 I HN -0.122 nan 8.210 nan 0.000 0.443 23 D N 3.927 124.335 120.400 0.014 0.000 2.264 23 D HA 0.570 5.223 4.640 0.022 0.000 0.250 23 D C -0.637 175.548 176.300 -0.192 0.000 1.113 23 D CA 0.093 54.019 54.000 -0.124 0.000 0.871 23 D CB 1.442 42.117 40.800 -0.209 0.000 1.167 23 D HN 0.375 nan 8.370 nan 0.000 0.447 24 L N 2.700 123.818 121.223 -0.175 0.000 2.322 24 L HA 0.506 4.859 4.340 0.022 0.000 0.279 24 L C -0.291 176.372 176.870 -0.345 0.000 1.036 24 L CA -0.908 53.823 54.840 -0.182 0.000 0.807 24 L CB 1.003 43.042 42.059 -0.033 0.000 1.226 24 L HN 0.398 nan 8.230 nan 0.000 0.433 25 H N 1.488 120.571 119.070 0.021 0.000 2.569 25 H HA 0.375 4.944 4.556 0.022 0.000 0.357 25 H C -0.523 174.817 175.328 0.019 0.000 1.153 25 H CA -1.051 55.015 56.048 0.029 0.000 1.193 25 H CB 1.665 31.431 29.762 0.006 0.000 1.602 25 H HN 0.363 nan 8.280 nan 0.000 0.523 26 L N 1.992 123.300 121.223 0.141 0.000 2.640 26 L HA 0.165 4.518 4.340 0.022 0.000 0.280 26 L C 1.231 178.123 176.870 0.036 0.000 1.229 26 L CA 1.976 56.852 54.840 0.060 0.000 0.919 26 L CB -0.856 41.230 42.059 0.046 0.000 1.168 26 L HN 1.038 nan 8.230 nan 0.000 0.496 27 G N 2.764 111.563 108.800 -0.003 0.000 2.258 27 G HA2 -0.262 3.711 3.960 0.022 0.000 0.233 27 G HA3 -0.262 3.711 3.960 0.022 0.000 0.233 27 G C 0.222 175.114 174.900 -0.013 0.000 1.006 27 G CA 0.129 45.221 45.100 -0.013 0.000 0.620 27 G HN 0.760 nan 8.290 nan 0.000 0.511 28 D N 1.390 121.793 120.400 0.004 0.000 2.525 28 D HA 0.332 4.985 4.640 0.022 0.000 0.235 28 D C 0.888 177.160 176.300 -0.047 0.000 1.137 28 D CA 0.404 54.395 54.000 -0.014 0.000 0.868 28 D CB 0.481 41.287 40.800 0.009 0.000 1.180 28 D HN 0.231 nan 8.370 nan 0.000 0.465 29 I N 3.238 123.773 120.570 -0.057 0.000 2.359 29 I HA 0.314 4.497 4.170 0.022 0.000 0.294 29 I C -0.093 175.982 176.117 -0.071 0.000 0.987 29 I CA -0.572 60.699 61.300 -0.049 0.000 1.225 29 I CB 0.797 38.775 38.000 -0.036 0.000 1.366 29 I HN 0.149 nan 8.210 nan 0.000 0.466 30 L N 5.405 126.615 121.223 -0.023 0.000 2.370 30 L HA 0.615 4.968 4.340 0.022 0.000 0.266 30 L C 0.073 177.048 176.870 0.175 0.000 1.002 30 L CA -0.365 54.474 54.840 -0.001 0.000 0.818 30 L CB 2.079 44.044 42.059 -0.158 0.000 1.325 30 L HN 0.445 nan 8.230 nan 0.000 0.418 31 T N 1.123 115.811 114.554 0.222 0.000 2.829 31 T HA 0.707 5.070 4.350 0.022 0.000 0.280 31 T C -0.604 174.314 174.700 0.363 0.000 0.999 31 T CA -0.560 61.706 62.100 0.277 0.000 0.983 31 T CB 1.995 70.994 68.868 0.218 0.000 0.968 31 T HN 0.243 nan 8.240 nan 0.000 0.446 32 V N 3.640 123.803 119.914 0.416 0.000 2.487 32 V HA 0.383 4.516 4.120 0.022 0.000 0.298 32 V C 0.340 176.605 176.094 0.285 0.000 1.028 32 V CA -1.138 61.406 62.300 0.407 0.000 0.860 32 V CB 1.733 33.884 31.823 0.546 0.000 0.991 32 V HN 0.893 nan 8.190 nan 0.000 0.427 33 N N 3.671 122.492 118.700 0.202 0.000 2.513 33 N HA 0.074 4.827 4.740 0.022 0.000 0.268 33 N C 1.155 176.746 175.510 0.135 0.000 1.180 33 N CA -0.255 52.864 53.050 0.114 0.000 0.948 33 N CB 0.902 39.443 38.487 0.089 0.000 1.083 33 N HN 0.750 nan 8.380 nan 0.000 0.455 34 K N 3.158 123.580 120.400 0.038 0.000 2.113 34 K HA -0.154 4.179 4.320 0.022 0.000 0.208 34 K C 1.682 178.379 176.600 0.161 0.000 1.047 34 K CA 1.786 58.143 56.287 0.116 0.000 0.928 34 K CB -0.381 32.103 32.500 -0.027 0.000 0.716 34 K HN 0.762 nan 8.250 nan 0.000 0.446 35 G N -0.094 108.766 108.800 0.101 0.000 2.432 35 G HA2 -0.220 3.753 3.960 0.022 0.000 0.219 35 G HA3 -0.220 3.753 3.960 0.022 0.000 0.219 35 G C 1.411 176.375 174.900 0.108 0.000 1.135 35 G CA 0.940 46.094 45.100 0.091 0.000 0.767 35 G HN 0.329 nan 8.290 nan 0.000 0.550 36 S N 0.532 116.308 115.700 0.128 0.000 2.359 36 S HA -0.062 4.421 4.470 0.022 0.000 0.224 36 S C 2.266 176.965 174.600 0.166 0.000 1.035 36 S CA 1.032 59.311 58.200 0.132 0.000 1.018 36 S CB -0.248 63.038 63.200 0.143 0.000 0.876 36 S HN 0.322 nan 8.310 nan 0.000 0.448 37 L N 0.908 122.265 121.223 0.223 0.000 2.072 37 L HA -0.037 4.316 4.340 0.022 0.000 0.205 37 L C 2.360 179.384 176.870 0.257 0.000 1.079 37 L CA 0.597 55.617 54.840 0.301 0.000 0.752 37 L CB -0.654 41.576 42.059 0.285 0.000 0.906 37 L HN 0.166 nan 8.230 nan 0.000 0.436 38 V N 0.380 120.403 119.914 0.181 0.000 2.255 38 V HA -0.315 3.818 4.120 0.022 0.000 0.247 38 V C 2.482 178.609 176.094 0.055 0.000 1.051 38 V CA 1.927 64.295 62.300 0.114 0.000 1.018 38 V CB -1.003 30.876 31.823 0.094 0.000 0.641 38 V HN 0.497 nan 8.190 nan 0.000 0.445 39 A N -1.037 121.815 122.820 0.053 0.000 2.264 39 A HA 0.084 4.417 4.320 0.022 0.000 0.207 39 A C 1.796 179.367 177.584 -0.022 0.000 1.196 39 A CA 0.898 52.944 52.037 0.015 0.000 0.778 39 A CB -0.475 18.541 19.000 0.027 0.000 0.779 39 A HN 0.556 nan 8.150 nan 0.000 0.483 40 L N -1.931 119.263 121.223 -0.047 0.000 2.858 40 L HA 0.259 4.612 4.340 0.022 0.000 0.251 40 L C 1.309 177.890 176.870 -0.482 0.000 1.149 40 L CA 0.541 55.260 54.840 -0.202 0.000 0.955 40 L CB 0.088 42.097 42.059 -0.083 0.000 1.289 40 L HN 0.542 nan 8.230 nan 0.000 0.542 41 G N 0.759 109.384 108.800 -0.292 0.000 2.204 41 G HA2 -0.291 3.682 3.960 0.022 0.000 0.244 41 G HA3 -0.291 3.682 3.960 0.022 0.000 0.244 41 G C -0.245 174.470 174.900 -0.308 0.000 1.062 41 G CA -0.364 44.570 45.100 -0.278 0.000 0.798 41 G HN 0.173 nan 8.290 nan 0.000 0.496 42 F N 2.511 122.462 119.950 0.002 0.000 2.434 42 F HA 0.476 5.011 4.527 0.012 0.000 0.316 42 F C 1.220 177.014 175.800 -0.010 0.000 1.222 42 F CA -0.771 57.222 58.000 -0.011 0.000 1.207 42 F CB 0.296 39.285 39.000 -0.019 0.000 1.466 42 F HN 0.341 nan 8.300 nan 0.000 0.545 43 S N -1.380 114.409 115.700 0.149 0.000 2.686 43 S HA 0.476 4.959 4.470 0.022 0.000 0.270 43 S C 0.239 174.889 174.600 0.085 0.000 1.194 43 S CA -0.419 57.838 58.200 0.094 0.000 0.990 43 S CB 1.426 64.660 63.200 0.057 0.000 1.029 43 S HN 0.442 nan 8.310 nan 0.000 0.560 44 D N -0.820 119.606 120.400 0.043 0.000 2.954 44 D HA -0.095 4.558 4.640 0.022 0.000 0.200 44 D C 0.780 177.072 176.300 -0.012 0.000 1.022 44 D CA 1.559 55.573 54.000 0.023 0.000 1.003 44 D CB -1.720 39.104 40.800 0.040 0.000 1.073 44 D HN 1.633 nan 8.370 nan 0.000 0.438 45 G N 0.575 109.353 108.800 -0.036 0.000 2.221 45 G HA2 -0.405 3.568 3.960 0.022 0.000 0.265 45 G HA3 -0.405 3.568 3.960 0.022 0.000 0.265 45 G C 0.853 175.639 174.900 -0.190 0.000 1.041 45 G CA 1.042 46.071 45.100 -0.118 0.000 0.807 45 G HN 0.430 nan 8.290 nan 0.000 0.502 46 Q N 0.099 119.786 119.800 -0.189 0.000 2.226 46 Q HA -0.029 4.324 4.340 0.022 0.000 0.204 46 Q C 2.534 178.301 176.000 -0.389 0.000 0.975 46 Q CA 1.633 57.262 55.803 -0.290 0.000 0.866 46 Q CB -0.096 28.386 28.738 -0.427 0.000 0.915 46 Q HN 0.859 nan 8.270 nan 0.000 0.440 47 E N 0.157 120.087 120.200 -0.450 0.000 2.233 47 E HA -0.251 4.112 4.350 0.022 0.000 0.199 47 E C 1.331 177.548 176.600 -0.638 0.000 1.004 47 E CA 1.605 57.671 56.400 -0.557 0.000 0.819 47 E CB -0.231 28.878 29.700 -0.985 0.000 0.738 47 E HN 0.361 nan 8.360 nan 0.000 0.478 48 A N 0.783 123.216 122.820 -0.646 0.000 2.178 48 A HA 0.112 4.445 4.320 0.022 0.000 0.211 48 A C 1.434 178.896 177.584 -0.204 0.000 1.157 48 A CA -0.065 51.598 52.037 -0.624 0.000 0.780 48 A CB 0.090 18.822 19.000 -0.447 0.000 0.828 48 A HN 0.039 nan 8.150 nan 0.000 0.476 49 R N 0.175 120.564 120.500 -0.185 0.000 2.564 49 R HA 0.196 4.549 4.340 0.022 0.000 0.282 49 R C -2.144 174.072 176.300 -0.140 0.000 1.573 49 R CA -1.596 54.440 56.100 -0.108 0.000 1.588 49 R CB 1.083 31.323 30.300 -0.101 0.000 1.154 49 R HN 0.224 nan 8.270 nan 0.000 0.606 50 P HA -0.225 nan 4.420 nan 0.000 0.219 50 P C 0.948 178.132 177.300 -0.192 0.000 1.146 50 P CA 1.204 64.192 63.100 -0.185 0.000 0.808 50 P CB 0.321 31.926 31.700 -0.158 0.000 0.779 51 E N 0.892 121.017 120.200 -0.124 0.000 2.265 51 E HA -0.199 4.164 4.350 0.022 0.000 0.196 51 E C 1.213 177.737 176.600 -0.125 0.000 0.996 51 E CA 1.100 57.428 56.400 -0.118 0.000 0.832 51 E CB -0.746 28.909 29.700 -0.076 0.000 0.756 51 E HN 0.289 nan 8.360 nan 0.000 0.491 52 E N 0.381 120.498 120.200 -0.138 0.000 2.482 52 E HA 0.068 4.431 4.350 0.022 0.000 0.196 52 E C 1.978 178.491 176.600 -0.144 0.000 1.047 52 E CA 0.298 56.626 56.400 -0.119 0.000 0.869 52 E CB 0.072 29.700 29.700 -0.120 0.000 0.836 52 E HN 0.483 nan 8.360 nan 0.000 0.520 53 I N -0.777 119.653 120.570 -0.232 0.000 3.526 53 I HA 0.053 4.236 4.170 0.022 0.000 0.294 53 I C 1.725 177.798 176.117 -0.072 0.000 1.229 53 I CA 0.597 61.741 61.300 -0.260 0.000 1.408 53 I CB 0.302 37.996 38.000 -0.510 0.000 1.127 53 I HN 0.177 nan 8.210 nan 0.000 0.439 54 G N 1.154 109.860 108.800 -0.156 0.000 5.353 54 G HA2 -0.292 3.681 3.960 0.022 0.000 0.283 54 G HA3 -0.292 3.681 3.960 0.022 0.000 0.283 54 G C -0.374 174.249 174.900 -0.462 0.000 1.457 54 G CA -0.090 44.893 45.100 -0.195 0.000 0.951 54 G HN 0.242 nan 8.290 nan 0.000 0.731 55 W N 0.690 121.908 121.300 -0.137 0.000 2.736 55 W HA 0.823 5.495 4.660 0.020 0.000 0.335 55 W C -0.022 176.307 176.519 -0.316 0.000 1.059 55 W CA -0.869 56.337 57.345 -0.232 0.000 1.226 55 W CB 1.529 30.893 29.460 -0.161 0.000 1.416 55 W HN 0.403 nan 8.180 nan 0.000 0.505 56 L N 2.676 123.665 121.223 -0.390 0.000 2.323 56 L HA 0.540 4.893 4.340 0.022 0.000 0.265 56 L C -0.332 176.204 176.870 -0.556 0.000 1.012 56 L CA -1.011 53.484 54.840 -0.575 0.000 0.820 56 L CB 1.844 43.320 42.059 -0.971 0.000 1.334 56 L HN 0.408 nan 8.230 nan 0.000 0.427 57 N N 0.432 118.999 118.700 -0.222 0.000 2.410 57 N HA 0.694 5.447 4.740 0.022 0.000 0.287 57 N C -1.051 174.576 175.510 0.196 0.000 1.044 57 N CA -0.059 52.998 53.050 0.013 0.000 0.881 57 N CB 2.341 40.861 38.487 0.055 0.000 1.405 57 N HN 0.785 nan 8.380 nan 0.000 0.490 58 G N 1.318 110.355 108.800 0.396 0.000 2.634 58 G HA2 0.278 4.251 3.960 0.022 0.000 0.309 58 G HA3 0.278 4.251 3.960 0.022 0.000 0.309 58 G C -2.386 172.753 174.900 0.399 0.000 1.299 58 G CA -0.454 44.900 45.100 0.423 0.000 0.798 58 G HN 0.397 nan 8.290 nan 0.000 0.490 59 Y N 1.446 121.865 120.300 0.198 0.000 2.328 59 Y HA 0.596 5.159 4.550 0.020 0.000 0.337 59 Y C -0.084 175.862 175.900 0.077 0.000 0.966 59 Y CA -1.557 56.616 58.100 0.122 0.000 1.136 59 Y CB 1.579 40.096 38.460 0.095 0.000 1.170 59 Y HN 0.398 nan 8.280 nan 0.000 0.470 60 N N 5.828 124.244 118.700 -0.473 0.000 2.421 60 N HA -0.004 4.749 4.740 0.022 0.000 0.260 60 N C 0.711 175.742 175.510 -0.799 0.000 1.173 60 N CA 0.346 53.105 53.050 -0.486 0.000 0.960 60 N CB 0.449 38.773 38.487 -0.270 0.000 1.273 60 N HN 0.809 nan 8.380 nan 0.000 0.497 61 E N 1.549 121.401 120.200 -0.580 0.000 2.219 61 E HA -0.151 4.212 4.350 0.022 0.000 0.198 61 E C 0.777 177.247 176.600 -0.216 0.000 0.998 61 E CA 1.431 57.612 56.400 -0.365 0.000 0.818 61 E CB 0.089 29.742 29.700 -0.078 0.000 0.741 61 E HN 0.609 nan 8.360 nan 0.000 0.477 62 T N -0.031 114.413 114.554 -0.183 0.000 2.939 62 T HA -0.062 4.301 4.350 0.022 0.000 0.254 62 T C 2.097 176.748 174.700 -0.083 0.000 1.041 62 T CA 1.655 63.697 62.100 -0.096 0.000 1.142 62 T CB -0.105 68.725 68.868 -0.063 0.000 0.874 62 T HN 0.357 nan 8.240 nan 0.000 0.452 63 T N -1.356 113.141 114.554 -0.095 0.000 3.037 63 T HA 0.414 4.777 4.350 0.022 0.000 0.252 63 T C 1.835 176.515 174.700 -0.033 0.000 1.073 63 T CA 0.797 62.874 62.100 -0.038 0.000 1.091 63 T CB -0.008 68.883 68.868 0.039 0.000 0.935 63 T HN 0.519 nan 8.240 nan 0.000 0.488 64 G N 1.096 109.826 108.800 -0.117 0.000 2.141 64 G HA2 -0.193 3.780 3.960 0.022 0.000 0.242 64 G HA3 -0.193 3.780 3.960 0.022 0.000 0.242 64 G C -0.294 174.707 174.900 0.168 0.000 0.982 64 G CA 0.138 45.261 45.100 0.037 0.000 0.662 64 G HN 0.673 nan 8.290 nan 0.000 0.527 65 E N -0.752 119.470 120.200 0.037 0.000 2.243 65 E HA 0.739 5.102 4.350 0.022 0.000 0.260 65 E C 0.270 176.975 176.600 0.175 0.000 0.985 65 E CA -1.009 55.466 56.400 0.126 0.000 0.858 65 E CB 1.485 31.233 29.700 0.080 0.000 1.210 65 E HN 0.329 nan 8.360 nan 0.000 0.411 66 R N 0.173 120.801 120.500 0.213 0.000 2.750 66 R HA 0.739 5.092 4.340 0.022 0.000 0.281 66 R C -0.660 175.754 176.300 0.190 0.000 0.972 66 R CA -0.290 55.953 56.100 0.240 0.000 0.912 66 R CB 1.647 32.102 30.300 0.258 0.000 1.187 66 R HN 0.672 nan 8.270 nan 0.000 0.464 67 G N 1.669 110.605 108.800 0.228 0.000 2.333 67 G HA2 0.090 4.063 3.960 0.022 0.000 0.288 67 G HA3 0.090 4.063 3.960 0.022 0.000 0.288 67 G C -1.809 173.260 174.900 0.281 0.000 1.286 67 G CA -0.776 44.449 45.100 0.208 0.000 0.865 67 G HN 0.555 nan 8.290 nan 0.000 0.506 68 D N 0.056 120.593 120.400 0.228 0.000 2.283 68 D HA 0.693 5.346 4.640 0.022 0.000 0.248 68 D C -0.431 176.118 176.300 0.416 0.000 1.072 68 D CA 0.572 54.699 54.000 0.211 0.000 0.929 68 D CB 1.607 42.468 40.800 0.101 0.000 1.182 68 D HN 0.562 nan 8.370 nan 0.000 0.433 69 F N -2.440 117.662 119.950 0.253 0.000 2.703 69 F HA 0.452 4.992 4.527 0.022 0.000 0.308 69 F C -3.198 172.417 175.800 -0.308 0.000 1.126 69 F CA -2.527 55.463 58.000 -0.017 0.000 0.959 69 F CB 0.915 39.864 39.000 -0.086 0.000 1.297 69 F HN -0.052 nan 8.300 nan 0.000 0.441 70 P HA 0.252 nan 4.420 nan 0.000 0.276 70 P C 0.651 177.725 177.300 -0.377 0.000 1.230 70 P CA 0.056 62.573 63.100 -0.972 0.000 0.776 70 P CB 1.398 32.485 31.700 -1.022 0.000 0.888 71 G N 2.057 110.605 108.800 -0.419 0.000 2.471 71 G HA2 -0.192 3.781 3.960 0.022 0.000 0.219 71 G HA3 -0.192 3.781 3.960 0.022 0.000 0.219 71 G C 1.122 175.950 174.900 -0.120 0.000 1.125 71 G CA 0.975 45.920 45.100 -0.260 0.000 0.775 71 G HN 0.567 nan 8.290 nan 0.000 0.548 72 T N -3.372 111.122 114.554 -0.100 0.000 3.148 72 T HA 0.102 4.465 4.350 0.022 0.000 0.253 72 T C 1.566 176.284 174.700 0.029 0.000 1.134 72 T CA 0.269 62.343 62.100 -0.043 0.000 1.051 72 T CB -0.299 68.514 68.868 -0.093 0.000 0.959 72 T HN 0.273 nan 8.240 nan 0.000 0.525 73 Y N 1.356 121.640 120.300 -0.028 0.000 2.467 73 Y HA 0.441 5.004 4.550 0.021 0.000 0.250 73 Y C 1.050 176.978 175.900 0.047 0.000 1.155 73 Y CA -0.947 57.218 58.100 0.108 0.000 1.249 73 Y CB 0.619 39.102 38.460 0.037 0.000 1.146 73 Y HN 0.296 nan 8.280 nan 0.000 0.524 74 V N -2.280 117.718 119.914 0.141 0.000 3.181 74 V HA 0.629 4.762 4.120 0.022 0.000 0.314 74 V C -0.683 175.483 176.094 0.119 0.000 1.173 74 V CA -1.179 61.188 62.300 0.111 0.000 1.052 74 V CB 2.426 34.335 31.823 0.143 0.000 1.123 74 V HN 0.009 nan 8.190 nan 0.000 0.454 75 E N 0.319 120.632 120.200 0.189 0.000 2.274 75 E HA 0.317 4.680 4.350 0.022 0.000 0.269 75 E C -2.124 174.637 176.600 0.268 0.000 0.891 75 E CA -0.702 55.802 56.400 0.174 0.000 0.784 75 E CB 1.994 31.722 29.700 0.047 0.000 1.225 75 E HN 0.795 nan 8.360 nan 0.000 0.412 76 Y N 5.929 126.322 120.300 0.154 0.000 2.544 76 Y HA 0.122 4.688 4.550 0.026 0.000 0.330 76 Y C 0.785 176.643 175.900 -0.071 0.000 1.136 76 Y CA 0.507 58.599 58.100 -0.013 0.000 1.417 76 Y CB 0.496 38.939 38.460 -0.028 0.000 1.229 76 Y HN 0.616 nan 8.280 nan 0.000 0.532 77 I N 2.686 122.856 120.570 -0.667 0.000 4.240 77 I HA 0.671 4.854 4.170 0.022 0.000 0.331 77 I C 0.712 176.455 176.117 -0.624 0.000 1.381 77 I CA 0.383 61.390 61.300 -0.489 0.000 1.136 77 I CB 0.176 38.026 38.000 -0.250 0.000 1.137 77 I HN 0.766 nan 8.210 nan 0.000 0.411 78 G N 2.495 110.595 108.800 -1.166 0.000 2.250 78 G HA2 0.090 4.063 3.960 0.022 0.000 0.252 78 G HA3 0.090 4.063 3.960 0.022 0.000 0.252 78 G C -1.021 173.671 174.900 -0.347 0.000 1.325 78 G CA -0.383 44.315 45.100 -0.670 0.000 1.091 78 G HN 0.660 nan 8.290 nan 0.000 0.476 79 R N -0.350 120.091 120.500 -0.100 0.000 2.795 79 R HA 0.861 5.214 4.340 0.022 0.000 0.268 79 R C -0.625 175.652 176.300 -0.038 0.000 1.041 79 R CA -0.403 55.693 56.100 -0.007 0.000 0.927 79 R CB 1.945 32.295 30.300 0.084 0.000 1.235 79 R HN 1.352 nan 8.270 nan 0.000 0.463 80 K N 0.000 120.374 120.400 -0.043 0.000 0.000 80 K HA 0.000 4.333 4.320 0.022 0.000 0.000 80 K CA 0.000 56.267 56.287 -0.034 0.000 0.000 80 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 80 K HN 0.000 nan 8.250 nan 0.000 0.000