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 1o5u_1_A DATA FIRST_RESID 2 DATA SEQUENCE EVKIEKPTPE KLKELSVEKW PIWEKEVSEF DWYYDTNETC YILEGKVEVT DATA SEQUENCE TEDGKKYVIE KGDLVTFPKG LRCRWKVLEP VRKHYNLF 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.495 176.600 -0.175 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 2 E CB 0.000 29.700 29.700 0.000 0.000 0.812 3 V N 4.817 124.466 119.914 -0.442 0.000 2.479 3 V HA 0.248 4.257 4.120 -0.184 0.000 0.281 3 V C 0.370 176.115 176.094 -0.580 0.000 1.031 3 V CA 0.104 61.981 62.300 -0.705 0.000 1.038 3 V CB 0.704 31.852 31.823 -1.124 0.000 0.981 3 V HN 0.454 nan 8.190 nan 0.000 0.478 4 K N 6.007 126.156 120.400 -0.418 0.000 2.185 4 K HA 0.738 4.947 4.320 -0.184 0.000 0.269 4 K C -0.903 175.548 176.600 -0.249 0.000 0.987 4 K CA -0.374 55.767 56.287 -0.243 0.000 0.865 4 K CB 1.711 34.123 32.500 -0.148 0.000 1.090 4 K HN 0.536 nan 8.250 nan 0.000 0.450 5 I N 2.538 123.016 120.570 -0.153 0.000 2.569 5 I HA 0.246 4.306 4.170 -0.184 0.000 0.290 5 I C -0.629 175.463 176.117 -0.041 0.000 1.088 5 I CA -0.647 60.587 61.300 -0.110 0.000 1.047 5 I CB 2.175 40.113 38.000 -0.103 0.000 1.237 5 I HN 0.729 nan 8.210 nan 0.000 0.421 6 E N 5.272 125.465 120.200 -0.013 0.000 2.413 6 E HA 0.463 4.702 4.350 -0.184 0.000 0.277 6 E C -1.616 175.005 176.600 0.037 0.000 0.958 6 E CA -1.181 55.225 56.400 0.010 0.000 0.779 6 E CB 2.095 31.799 29.700 0.008 0.000 1.278 6 E HN 0.190 nan 8.360 nan 0.000 0.456 7 K N 2.906 123.328 120.400 0.036 0.000 2.273 7 K HA 0.307 4.516 4.320 -0.184 0.000 0.287 7 K C -2.116 174.513 176.600 0.048 0.000 1.089 7 K CA -1.734 54.587 56.287 0.057 0.000 0.909 7 K CB 0.919 33.443 32.500 0.041 0.000 1.123 7 K HN 0.488 nan 8.250 nan 0.000 0.473 8 P HA 0.039 nan 4.420 nan 0.000 0.274 8 P C -0.073 177.222 177.300 -0.009 0.000 1.231 8 P CA -0.294 62.814 63.100 0.013 0.000 0.790 8 P CB 0.497 32.190 31.700 -0.013 0.000 0.951 9 T N -0.734 113.805 114.554 -0.026 0.000 2.856 9 T HA 0.144 4.384 4.350 -0.184 0.000 0.306 9 T C -1.700 172.963 174.700 -0.060 0.000 1.062 9 T CA -1.210 60.870 62.100 -0.033 0.000 1.083 9 T CB -0.399 68.450 68.868 -0.031 0.000 0.984 9 T HN 0.205 nan 8.240 nan 0.000 0.542 10 P HA -0.099 nan 4.420 nan 0.000 0.216 10 P C 1.485 178.729 177.300 -0.094 0.000 1.150 10 P CA 0.998 64.051 63.100 -0.078 0.000 0.843 10 P CB 0.093 31.759 31.700 -0.055 0.000 0.787 11 E N 0.265 120.421 120.200 -0.073 0.000 2.072 11 E HA -0.191 4.049 4.350 -0.184 0.000 0.191 11 E C 2.026 178.571 176.600 -0.090 0.000 0.985 11 E CA 1.389 57.744 56.400 -0.074 0.000 0.801 11 E CB -0.567 29.101 29.700 -0.053 0.000 0.750 11 E HN 0.062 nan 8.360 nan 0.000 0.452 12 K N -0.344 120.003 120.400 -0.088 0.000 2.026 12 K HA -0.152 4.057 4.320 -0.184 0.000 0.208 12 K C 2.094 178.606 176.600 -0.147 0.000 1.048 12 K CA 1.274 57.505 56.287 -0.093 0.000 0.929 12 K CB -0.274 32.183 32.500 -0.071 0.000 0.713 12 K HN 0.189 nan 8.250 nan 0.000 0.439 13 L N 2.063 123.170 121.223 -0.194 0.000 2.042 13 L HA -0.178 4.051 4.340 -0.184 0.000 0.210 13 L C 2.369 179.055 176.870 -0.307 0.000 1.076 13 L CA 1.862 56.512 54.840 -0.318 0.000 0.749 13 L CB -0.539 41.300 42.059 -0.367 0.000 0.893 13 L HN 0.186 nan 8.230 nan 0.000 0.432 14 K N -0.500 119.770 120.400 -0.217 0.000 2.026 14 K HA -0.202 4.008 4.320 -0.184 0.000 0.208 14 K C 1.867 178.367 176.600 -0.166 0.000 1.048 14 K CA 1.851 58.027 56.287 -0.185 0.000 0.929 14 K CB -0.161 32.261 32.500 -0.129 0.000 0.713 14 K HN 0.454 nan 8.250 nan 0.000 0.439 15 E N 0.408 120.528 120.200 -0.132 0.000 2.268 15 E HA -0.125 4.115 4.350 -0.184 0.000 0.195 15 E C 1.865 178.407 176.600 -0.097 0.000 0.995 15 E CA 0.603 56.944 56.400 -0.098 0.000 0.836 15 E CB 0.069 29.726 29.700 -0.072 0.000 0.763 15 E HN 0.369 nan 8.360 nan 0.000 0.491 16 L N 0.138 121.273 121.223 -0.146 0.000 2.418 16 L HA 0.015 4.245 4.340 -0.184 0.000 0.218 16 L C 0.686 177.421 176.870 -0.224 0.000 1.125 16 L CA -0.028 54.738 54.840 -0.124 0.000 0.835 16 L CB 0.063 42.017 42.059 -0.176 0.000 0.953 16 L HN -0.080 nan 8.230 nan 0.000 0.454 17 S N -0.458 115.059 115.700 -0.305 0.000 3.631 17 S HA -0.134 4.225 4.470 -0.184 0.000 0.366 17 S C 1.356 175.556 174.600 -0.667 0.000 0.993 17 S CA 0.503 58.500 58.200 -0.339 0.000 1.167 17 S CB -1.306 61.800 63.200 -0.158 0.000 0.909 17 S HN 0.445 nan 8.310 nan 0.000 0.478 18 V N 0.504 119.805 119.914 -1.022 0.000 2.720 18 V HA -0.163 3.846 4.120 -0.184 0.000 0.256 18 V C 2.369 177.749 176.094 -1.190 0.000 1.082 18 V CA 2.025 63.310 62.300 -1.691 0.000 1.101 18 V CB -0.300 30.608 31.823 -1.524 0.000 0.693 18 V HN 0.808 nan 8.190 nan 0.000 0.479 19 E N 1.692 121.399 120.200 -0.822 0.000 2.418 19 E HA -0.212 4.028 4.350 -0.184 0.000 0.197 19 E C 1.725 178.113 176.600 -0.353 0.000 1.026 19 E CA 1.289 57.253 56.400 -0.727 0.000 0.862 19 E CB -0.434 29.066 29.700 -0.335 0.000 0.799 19 E HN 0.731 nan 8.360 nan 0.000 0.518 20 K N -0.108 120.147 120.400 -0.242 0.000 2.426 20 K HA 0.058 4.267 4.320 -0.184 0.000 0.193 20 K C -0.022 176.699 176.600 0.203 0.000 1.028 20 K CA -0.138 56.152 56.287 0.005 0.000 1.047 20 K CB 0.084 32.598 32.500 0.024 0.000 0.821 20 K HN 0.037 nan 8.250 nan 0.000 0.513 21 W N 3.048 124.331 121.300 -0.028 0.000 2.202 21 W HA 0.154 4.755 4.660 -0.098 0.000 0.332 21 W C -1.969 174.611 176.519 0.101 0.000 1.263 21 W CA -3.112 54.239 57.345 0.012 0.000 1.223 21 W CB -0.522 28.954 29.460 0.026 0.000 1.128 21 W HN -0.095 nan 8.180 nan 0.000 0.573 22 P HA 0.082 nan 4.420 nan 0.000 0.269 22 P C -0.305 177.020 177.300 0.041 0.000 1.217 22 P CA 0.391 63.465 63.100 -0.044 0.000 0.783 22 P CB 1.005 32.507 31.700 -0.330 0.000 0.898 23 I N 0.902 121.561 120.570 0.149 0.000 2.441 23 I HA 0.432 4.491 4.170 -0.184 0.000 0.295 23 I C -0.423 175.933 176.117 0.397 0.000 0.994 23 I CA -0.539 60.857 61.300 0.160 0.000 1.144 23 I CB 1.619 39.592 38.000 -0.046 0.000 1.314 23 I HN 0.424 nan 8.210 nan 0.000 0.445 24 W N 6.384 127.807 121.300 0.204 0.000 2.785 24 W HA 0.528 5.074 4.660 -0.189 0.000 0.333 24 W C -1.189 175.338 176.519 0.014 0.000 1.062 24 W CA -0.172 57.218 57.345 0.076 0.000 1.233 24 W CB 1.476 30.899 29.460 -0.062 0.000 1.413 24 W HN 0.382 nan 8.180 nan 0.000 0.489 25 E N 3.456 123.291 120.200 -0.608 0.000 2.343 25 E HA 0.479 4.719 4.350 -0.184 0.000 0.270 25 E C -1.538 174.386 176.600 -1.126 0.000 0.895 25 E CA -1.340 54.682 56.400 -0.629 0.000 0.767 25 E CB 2.598 32.106 29.700 -0.319 0.000 1.248 25 E HN 0.101 nan 8.360 nan 0.000 0.440 26 K N 2.013 121.955 120.400 -0.764 0.000 2.543 26 K HA 0.112 4.322 4.320 -0.184 0.000 0.255 26 K C -1.012 175.461 176.600 -0.213 0.000 0.934 26 K CA -0.662 55.266 56.287 -0.599 0.000 0.810 26 K CB 1.153 33.271 32.500 -0.636 0.000 1.315 26 K HN 0.484 nan 8.250 nan 0.000 0.433 27 E N 2.489 122.605 120.200 -0.140 0.000 2.376 27 E HA 0.162 4.402 4.350 -0.184 0.000 0.254 27 E C -0.463 176.156 176.600 0.032 0.000 1.213 27 E CA -0.569 55.801 56.400 -0.049 0.000 0.945 27 E CB 0.472 30.142 29.700 -0.050 0.000 1.057 27 E HN 0.251 nan 8.360 nan 0.000 0.479 28 V N 1.706 121.645 119.914 0.042 0.000 2.557 28 V HA 0.175 4.184 4.120 -0.184 0.000 0.301 28 V C 0.447 176.601 176.094 0.100 0.000 1.026 28 V CA 1.194 63.538 62.300 0.074 0.000 1.137 28 V CB -0.507 31.346 31.823 0.049 0.000 0.917 28 V HN 0.855 nan 8.190 nan 0.000 0.484 29 S N 3.243 119.035 115.700 0.153 0.000 2.656 29 S HA 0.589 4.948 4.470 -0.184 0.000 0.265 29 S C -1.243 173.501 174.600 0.240 0.000 1.110 29 S CA -1.028 57.298 58.200 0.210 0.000 0.821 29 S CB 1.935 65.301 63.200 0.277 0.000 1.099 29 S HN 0.749 nan 8.310 nan 0.000 0.471 30 E N 0.049 120.409 120.200 0.265 0.000 2.291 30 E HA 0.687 4.927 4.350 -0.184 0.000 0.276 30 E C -1.791 174.964 176.600 0.259 0.000 0.896 30 E CA -0.878 55.614 56.400 0.154 0.000 0.774 30 E CB 1.413 31.168 29.700 0.091 0.000 1.227 30 E HN 0.779 nan 8.360 nan 0.000 0.413 31 F N 0.548 120.603 119.950 0.175 0.000 2.703 31 F HA 0.477 4.892 4.527 -0.186 0.000 0.308 31 F C -1.155 174.761 175.800 0.194 0.000 1.126 31 F CA -1.258 56.835 58.000 0.155 0.000 0.959 31 F CB 0.753 39.837 39.000 0.139 0.000 1.297 31 F HN 0.094 nan 8.300 nan 0.000 0.441 32 D N 1.947 122.546 120.400 0.331 0.000 2.341 32 D HA 0.141 4.670 4.640 -0.184 0.000 0.245 32 D C -1.160 175.384 176.300 0.406 0.000 1.106 32 D CA 0.427 54.584 54.000 0.262 0.000 0.905 32 D CB 1.352 42.246 40.800 0.156 0.000 1.202 32 D HN 0.666 nan 8.370 nan 0.000 0.426 33 W N 2.552 123.879 121.300 0.044 0.000 3.032 33 W HA 0.341 4.892 4.660 -0.182 0.000 0.335 33 W C -1.719 174.726 176.519 -0.124 0.000 1.154 33 W CA -0.863 56.398 57.345 -0.140 0.000 1.204 33 W CB 1.680 30.878 29.460 -0.437 0.000 1.416 33 W HN 0.269 nan 8.180 nan 0.000 0.521 34 Y N 4.271 124.009 120.300 -0.935 0.000 2.350 34 Y HA 0.383 4.824 4.550 -0.182 0.000 0.338 34 Y C -1.523 173.930 175.900 -0.745 0.000 0.961 34 Y CA -0.973 56.774 58.100 -0.587 0.000 1.100 34 Y CB 0.861 39.058 38.460 -0.440 0.000 1.179 34 Y HN 0.263 nan 8.280 nan 0.000 0.454 35 Y N 6.014 125.821 120.300 -0.822 0.000 2.556 35 Y HA 0.135 4.574 4.550 -0.185 0.000 0.352 35 Y C 1.022 176.454 175.900 -0.780 0.000 1.006 35 Y CA -0.196 57.588 58.100 -0.527 0.000 1.277 35 Y CB 0.513 38.828 38.460 -0.243 0.000 1.136 35 Y HN 0.718 nan 8.280 nan 0.000 0.523 36 D N 0.725 120.900 120.400 -0.374 0.000 2.144 36 D HA -0.103 4.426 4.640 -0.184 0.000 0.199 36 D C 1.079 177.318 176.300 -0.102 0.000 0.984 36 D CA 1.464 55.379 54.000 -0.141 0.000 0.834 36 D CB 0.214 40.988 40.800 -0.043 0.000 0.955 36 D HN 0.580 nan 8.370 nan 0.000 0.465 37 T N -2.289 112.213 114.554 -0.087 0.000 2.910 37 T HA 0.367 4.606 4.350 -0.184 0.000 0.287 37 T C 0.088 174.685 174.700 -0.172 0.000 1.050 37 T CA -1.074 60.954 62.100 -0.119 0.000 1.011 37 T CB 1.557 70.368 68.868 -0.093 0.000 1.195 37 T HN -0.239 nan 8.240 nan 0.000 0.540 38 N N 1.301 119.766 118.700 -0.392 0.000 2.416 38 N HA 0.274 4.903 4.740 -0.184 0.000 0.246 38 N C -0.330 174.875 175.510 -0.508 0.000 1.260 38 N CA 0.121 52.783 53.050 -0.647 0.000 0.897 38 N CB 0.682 38.290 38.487 -1.464 0.000 1.110 38 N HN 0.827 nan 8.380 nan 0.000 0.439 39 E N -0.175 119.908 120.200 -0.194 0.000 2.304 39 E HA 0.285 4.524 4.350 -0.184 0.000 0.277 39 E C -1.562 175.237 176.600 0.332 0.000 0.898 39 E CA -0.538 55.948 56.400 0.144 0.000 0.764 39 E CB 1.190 31.034 29.700 0.241 0.000 1.216 39 E HN 0.332 nan 8.360 nan 0.000 0.419 40 T N 2.848 117.622 114.554 0.368 0.000 2.797 40 T HA 0.490 4.730 4.350 -0.184 0.000 0.279 40 T C -0.951 174.002 174.700 0.422 0.000 0.991 40 T CA -0.336 61.969 62.100 0.341 0.000 0.979 40 T CB 0.691 69.727 68.868 0.281 0.000 0.943 40 T HN 0.452 nan 8.240 nan 0.000 0.444 41 C N 3.169 122.765 119.300 0.493 0.000 2.441 41 C HA 0.536 4.886 4.460 -0.184 0.000 0.318 41 C C -0.715 174.600 174.990 0.543 0.000 1.222 41 C CA -1.241 58.118 59.018 0.569 0.000 1.474 41 C CB 0.141 28.201 27.740 0.533 0.000 2.125 41 C HN 0.981 nan 8.230 nan 0.000 0.479 42 Y N 4.118 124.686 120.300 0.446 0.000 2.331 42 Y HA 0.608 5.080 4.550 -0.129 0.000 0.338 42 Y C -0.172 175.889 175.900 0.269 0.000 0.976 42 Y CA -0.786 57.475 58.100 0.269 0.000 1.137 42 Y CB 0.456 38.997 38.460 0.136 0.000 1.172 42 Y HN 0.529 nan 8.280 nan 0.000 0.478 43 I N 8.390 128.717 120.570 -0.406 0.000 2.337 43 I HA 0.021 4.081 4.170 -0.184 0.000 0.291 43 I C 0.684 176.549 176.117 -0.419 0.000 1.046 43 I CA 0.210 61.364 61.300 -0.244 0.000 1.324 43 I CB 0.852 38.788 38.000 -0.106 0.000 1.409 43 I HN 0.915 nan 8.210 nan 0.000 0.494 44 L N 4.336 125.472 121.223 -0.145 0.000 2.162 44 L HA 0.099 4.329 4.340 -0.184 0.000 0.205 44 L C 0.568 177.419 176.870 -0.031 0.000 1.086 44 L CA 0.935 55.740 54.840 -0.059 0.000 0.778 44 L CB 0.052 42.144 42.059 0.056 0.000 0.928 44 L HN 0.568 nan 8.230 nan 0.000 0.446 45 E N -0.940 119.254 120.200 -0.009 0.000 2.392 45 E HA 0.586 4.825 4.350 -0.184 0.000 0.279 45 E C -0.570 176.043 176.600 0.023 0.000 0.964 45 E CA 0.119 56.522 56.400 0.004 0.000 0.777 45 E CB 2.328 32.034 29.700 0.011 0.000 1.249 45 E HN 0.104 nan 8.360 nan 0.000 0.449 46 G N 1.349 110.161 108.800 0.019 0.000 2.434 46 G HA2 0.027 3.877 3.960 -0.184 0.000 0.671 46 G HA3 0.027 3.877 3.960 -0.184 0.000 0.671 46 G C -1.202 173.713 174.900 0.026 0.000 1.280 46 G CA -0.392 44.730 45.100 0.035 0.000 0.975 46 G HN 0.530 nan 8.290 nan 0.000 0.510 47 K N -0.925 119.494 120.400 0.033 0.000 2.571 47 K HA 0.618 4.828 4.320 -0.184 0.000 0.252 47 K C -1.432 175.169 176.600 0.003 0.000 0.956 47 K CA -0.779 55.512 56.287 0.007 0.000 0.822 47 K CB 2.150 34.652 32.500 0.003 0.000 1.286 47 K HN 0.949 nan 8.250 nan 0.000 0.439 48 V N 2.682 122.564 119.914 -0.054 0.000 2.760 48 V HA 0.358 4.368 4.120 -0.184 0.000 0.309 48 V C -0.921 175.081 176.094 -0.154 0.000 1.077 48 V CA -0.923 61.304 62.300 -0.121 0.000 0.910 48 V CB 1.935 33.569 31.823 -0.316 0.000 1.008 48 V HN 0.790 nan 8.190 nan 0.000 0.424 49 E N 2.387 122.512 120.200 -0.125 0.000 2.146 49 E HA 0.556 4.795 4.350 -0.184 0.000 0.282 49 E C -1.173 175.339 176.600 -0.147 0.000 0.989 49 E CA -0.401 55.940 56.400 -0.097 0.000 0.799 49 E CB 2.118 31.788 29.700 -0.049 0.000 1.088 49 E HN 0.458 nan 8.360 nan 0.000 0.397 50 V N 3.328 123.175 119.914 -0.113 0.000 2.435 50 V HA 0.317 4.327 4.120 -0.184 0.000 0.290 50 V C -0.059 176.089 176.094 0.091 0.000 1.030 50 V CA -0.545 61.708 62.300 -0.078 0.000 0.881 50 V CB 1.908 33.665 31.823 -0.110 0.000 0.983 50 V HN 0.669 nan 8.190 nan 0.000 0.445 51 T N 3.106 117.717 114.554 0.095 0.000 2.809 51 T HA 0.438 4.677 4.350 -0.184 0.000 0.284 51 T C 0.252 175.047 174.700 0.158 0.000 0.992 51 T CA -0.460 61.702 62.100 0.103 0.000 0.957 51 T CB 1.331 70.231 68.868 0.054 0.000 0.942 51 T HN 0.921 nan 8.240 nan 0.000 0.439 52 T N 0.316 114.985 114.554 0.192 0.000 2.788 52 T HA 0.270 4.509 4.350 -0.184 0.000 0.287 52 T C 1.335 176.122 174.700 0.145 0.000 1.007 52 T CA -0.617 61.606 62.100 0.205 0.000 1.005 52 T CB 0.923 69.932 68.868 0.236 0.000 1.012 52 T HN 0.644 nan 8.240 nan 0.000 0.530 53 E N 0.494 120.781 120.200 0.145 0.000 2.130 53 E HA -0.228 4.012 4.350 -0.184 0.000 0.196 53 E C 1.144 177.794 176.600 0.083 0.000 0.998 53 E CA 1.700 58.166 56.400 0.110 0.000 0.806 53 E CB -0.162 29.605 29.700 0.112 0.000 0.738 53 E HN 0.865 nan 8.360 nan 0.000 0.459 54 D N -1.775 118.676 120.400 0.086 0.000 2.319 54 D HA 0.067 4.596 4.640 -0.184 0.000 0.230 54 D C 1.084 177.412 176.300 0.048 0.000 1.094 54 D CA 0.714 54.752 54.000 0.062 0.000 0.856 54 D CB 0.404 41.241 40.800 0.061 0.000 0.915 54 D HN 0.297 nan 8.370 nan 0.000 0.517 55 G N 0.019 108.849 108.800 0.051 0.000 2.176 55 G HA2 -0.274 3.575 3.960 -0.184 0.000 0.232 55 G HA3 -0.274 3.575 3.960 -0.184 0.000 0.232 55 G C 0.108 175.005 174.900 -0.006 0.000 0.986 55 G CA -0.161 44.953 45.100 0.024 0.000 0.643 55 G HN 0.430 nan 8.290 nan 0.000 0.522 56 K N 0.758 121.162 120.400 0.006 0.000 2.326 56 K HA 0.489 4.699 4.320 -0.184 0.000 0.275 56 K C 0.155 176.639 176.600 -0.194 0.000 1.018 56 K CA 0.202 56.426 56.287 -0.105 0.000 0.962 56 K CB 0.733 33.214 32.500 -0.033 0.000 0.953 56 K HN 0.166 nan 8.250 nan 0.000 0.475 57 K N 2.634 122.764 120.400 -0.450 0.000 2.324 57 K HA 0.389 4.598 4.320 -0.184 0.000 0.253 57 K C -1.310 174.914 176.600 -0.626 0.000 0.932 57 K CA -0.756 55.324 56.287 -0.346 0.000 0.799 57 K CB 1.386 33.774 32.500 -0.187 0.000 1.154 57 K HN 0.396 nan 8.250 nan 0.000 0.425 58 Y N -0.397 119.877 120.300 -0.044 0.000 2.562 58 Y HA 0.409 4.850 4.550 -0.182 0.000 0.345 58 Y C -0.505 175.345 175.900 -0.084 0.000 1.045 58 Y CA -1.058 57.005 58.100 -0.061 0.000 1.028 58 Y CB 1.942 40.361 38.460 -0.070 0.000 1.297 58 Y HN 0.131 nan 8.280 nan 0.000 0.463 59 V N 4.233 124.195 119.914 0.079 0.000 2.555 59 V HA 0.588 4.597 4.120 -0.184 0.000 0.302 59 V C -0.455 175.632 176.094 -0.011 0.000 1.038 59 V CA -0.805 61.497 62.300 0.002 0.000 0.887 59 V CB 1.747 33.564 31.823 -0.010 0.000 0.991 59 V HN 0.623 nan 8.190 nan 0.000 0.434 60 I N 2.158 122.690 120.570 -0.062 0.000 2.569 60 I HA 0.931 4.991 4.170 -0.184 0.000 0.296 60 I C -0.462 175.626 176.117 -0.048 0.000 1.028 60 I CA -0.461 60.800 61.300 -0.064 0.000 1.082 60 I CB 2.161 40.103 38.000 -0.095 0.000 1.264 60 I HN 0.842 nan 8.210 nan 0.000 0.429 61 E N 3.849 124.029 120.200 -0.034 0.000 2.456 61 E HA 0.321 4.561 4.350 -0.184 0.000 0.278 61 E C -1.358 175.217 176.600 -0.043 0.000 1.034 61 E CA -1.279 55.105 56.400 -0.026 0.000 0.846 61 E CB 1.534 31.223 29.700 -0.018 0.000 1.460 61 E HN 0.645 nan 8.360 nan 0.000 0.463 62 K N -0.231 120.144 120.400 -0.041 0.000 2.524 62 K HA 0.100 4.310 4.320 -0.184 0.000 0.279 62 K C 0.738 177.286 176.600 -0.087 0.000 0.993 62 K CA 1.743 57.985 56.287 -0.074 0.000 1.030 62 K CB -0.261 32.217 32.500 -0.037 0.000 0.891 62 K HN 0.840 nan 8.250 nan 0.000 0.488 63 G N 2.899 111.585 108.800 -0.190 0.000 2.199 63 G HA2 -0.204 3.646 3.960 -0.184 0.000 0.254 63 G HA3 -0.204 3.646 3.960 -0.184 0.000 0.254 63 G C -0.448 174.449 174.900 -0.006 0.000 0.982 63 G CA 0.231 45.281 45.100 -0.084 0.000 0.632 63 G HN 0.722 nan 8.290 nan 0.000 0.529 64 D N 0.036 120.389 120.400 -0.078 0.000 2.302 64 D HA 0.528 5.058 4.640 -0.184 0.000 0.248 64 D C 0.143 176.498 176.300 0.092 0.000 1.094 64 D CA -0.207 53.801 54.000 0.015 0.000 0.897 64 D CB 1.773 42.563 40.800 -0.016 0.000 1.200 64 D HN 0.216 nan 8.370 nan 0.000 0.429 65 L N 2.842 124.172 121.223 0.179 0.000 2.280 65 L HA 0.371 4.600 4.340 -0.184 0.000 0.287 65 L C -1.179 175.740 176.870 0.080 0.000 1.023 65 L CA -0.475 54.503 54.840 0.229 0.000 0.819 65 L CB 1.340 43.525 42.059 0.210 0.000 1.212 65 L HN 0.086 nan 8.230 nan 0.000 0.420 66 V N 3.410 123.359 119.914 0.058 0.000 2.604 66 V HA 0.618 4.627 4.120 -0.184 0.000 0.305 66 V C -0.158 175.810 176.094 -0.210 0.000 1.043 66 V CA -0.550 61.648 62.300 -0.169 0.000 0.888 66 V CB 2.027 33.679 31.823 -0.285 0.000 0.995 66 V HN 0.763 nan 8.190 nan 0.000 0.429 67 T N 4.858 119.199 114.554 -0.355 0.000 2.809 67 T HA 0.651 4.891 4.350 -0.184 0.000 0.284 67 T C -0.788 173.611 174.700 -0.503 0.000 0.992 67 T CA -0.102 61.859 62.100 -0.231 0.000 0.957 67 T CB 0.591 69.449 68.868 -0.017 0.000 0.942 67 T HN 0.311 nan 8.240 nan 0.000 0.439 68 F N 5.111 124.926 119.950 -0.226 0.000 2.420 68 F HA 0.451 4.866 4.527 -0.186 0.000 0.342 68 F C -1.894 173.663 175.800 -0.405 0.000 1.113 68 F CA -2.513 55.197 58.000 -0.482 0.000 1.059 68 F CB 1.491 39.830 39.000 -1.102 0.000 1.128 68 F HN 0.283 nan 8.300 nan 0.000 0.475 69 P HA 0.104 nan 4.420 nan 0.000 0.282 69 P C -0.871 176.353 177.300 -0.127 0.000 1.249 69 P CA -0.782 62.239 63.100 -0.132 0.000 0.806 69 P CB 1.151 32.806 31.700 -0.076 0.000 0.984 70 K N 1.388 121.699 120.400 -0.148 0.000 2.530 70 K HA 0.129 4.338 4.320 -0.184 0.000 0.280 70 K C 1.168 177.700 176.600 -0.112 0.000 1.004 70 K CA 1.412 57.617 56.287 -0.136 0.000 1.071 70 K CB -0.780 31.642 32.500 -0.129 0.000 0.876 70 K HN 0.820 nan 8.250 nan 0.000 0.487 71 G N 2.806 111.473 108.800 -0.222 0.000 2.195 71 G HA2 -0.264 3.585 3.960 -0.184 0.000 0.246 71 G HA3 -0.264 3.585 3.960 -0.184 0.000 0.246 71 G C -0.230 174.642 174.900 -0.046 0.000 0.984 71 G CA 0.135 45.158 45.100 -0.128 0.000 0.633 71 G HN 0.591 nan 8.290 nan 0.000 0.525 72 L N 1.415 122.619 121.223 -0.031 0.000 2.410 72 L HA 0.726 4.955 4.340 -0.184 0.000 0.273 72 L C 0.625 177.620 176.870 0.210 0.000 1.152 72 L CA -0.380 54.541 54.840 0.135 0.000 0.855 72 L CB 0.640 42.807 42.059 0.181 0.000 1.129 72 L HN 0.285 nan 8.230 nan 0.000 0.463 73 R N 4.995 125.652 120.500 0.262 0.000 2.393 73 R HA 0.712 4.942 4.340 -0.184 0.000 0.310 73 R C -1.057 175.400 176.300 0.262 0.000 0.968 73 R CA -0.331 55.940 56.100 0.285 0.000 0.867 73 R CB 0.776 31.233 30.300 0.263 0.000 1.124 73 R HN 1.007 nan 8.270 nan 0.000 0.450 74 C N 1.154 120.627 119.300 0.288 0.000 3.332 74 C HA 0.698 5.047 4.460 -0.184 0.000 0.329 74 C C -1.179 173.974 174.990 0.273 0.000 1.434 74 C CA -1.234 57.959 59.018 0.292 0.000 1.314 74 C CB 1.609 29.582 27.740 0.388 0.000 1.664 74 C HN 0.964 nan 8.230 nan 0.000 0.457 75 R N 0.003 120.637 120.500 0.224 0.000 2.534 75 R HA 0.567 4.797 4.340 -0.184 0.000 0.301 75 R C -1.939 174.442 176.300 0.135 0.000 0.961 75 R CA -0.165 56.028 56.100 0.154 0.000 0.871 75 R CB 0.939 31.293 30.300 0.089 0.000 1.170 75 R HN 0.781 nan 8.270 nan 0.000 0.446 76 W N 3.588 124.661 121.300 -0.379 0.000 2.351 76 W HA 0.361 4.908 4.660 -0.189 0.000 0.311 76 W C -0.063 176.197 176.519 -0.430 0.000 1.168 76 W CA -0.386 56.666 57.345 -0.488 0.000 1.200 76 W CB 1.185 30.073 29.460 -0.952 0.000 1.221 76 W HN 0.319 nan 8.180 nan 0.000 0.519 77 K N 3.200 123.561 120.400 -0.065 0.000 2.521 77 K HA 0.446 4.655 4.320 -0.184 0.000 0.248 77 K C -1.271 175.349 176.600 0.034 0.000 0.978 77 K CA -0.456 55.826 56.287 -0.009 0.000 0.947 77 K CB 0.800 33.295 32.500 -0.007 0.000 1.165 77 K HN 0.258 nan 8.250 nan 0.000 0.445 78 V N 7.055 127.044 119.914 0.125 0.000 2.405 78 V HA 0.075 4.084 4.120 -0.184 0.000 0.264 78 V C 1.115 177.267 176.094 0.096 0.000 1.048 78 V CA -0.037 62.362 62.300 0.164 0.000 0.966 78 V CB 0.741 32.730 31.823 0.277 0.000 1.015 78 V HN 0.847 nan 8.190 nan 0.000 0.477 79 L N 3.350 124.608 121.223 0.058 0.000 2.253 79 L HA 0.279 4.509 4.340 -0.184 0.000 0.205 79 L C 0.793 177.685 176.870 0.036 0.000 1.078 79 L CA 0.795 55.658 54.840 0.038 0.000 0.805 79 L CB 0.214 42.284 42.059 0.018 0.000 0.963 79 L HN 0.586 nan 8.230 nan 0.000 0.459 80 E N -0.134 120.090 120.200 0.039 0.000 2.222 80 E HA 0.309 4.548 4.350 -0.184 0.000 0.267 80 E C -2.448 174.178 176.600 0.044 0.000 0.884 80 E CA -2.416 54.004 56.400 0.033 0.000 0.764 80 E CB 1.654 31.367 29.700 0.022 0.000 1.169 80 E HN -0.183 nan 8.360 nan 0.000 0.413 81 P HA -0.093 nan 4.420 nan 0.000 0.261 81 P C -0.780 176.537 177.300 0.028 0.000 1.173 81 P CA 0.261 63.371 63.100 0.018 0.000 0.760 81 P CB 0.389 32.084 31.700 -0.009 0.000 0.783 82 V N 5.307 125.245 119.914 0.039 0.000 2.472 82 V HA 0.471 4.480 4.120 -0.184 0.000 0.290 82 V C 0.550 176.668 176.094 0.041 0.000 1.037 82 V CA -0.335 62.025 62.300 0.101 0.000 0.908 82 V CB 1.419 33.410 31.823 0.281 0.000 0.985 82 V HN 0.466 nan 8.190 nan 0.000 0.454 83 R N 4.421 124.968 120.500 0.079 0.000 2.532 83 R HA 0.656 4.886 4.340 -0.184 0.000 0.297 83 R C -1.074 175.310 176.300 0.140 0.000 0.984 83 R CA -0.668 55.474 56.100 0.070 0.000 0.884 83 R CB 1.512 31.821 30.300 0.014 0.000 1.182 83 R HN 0.902 nan 8.270 nan 0.000 0.442 84 K N 2.464 122.998 120.400 0.224 0.000 2.532 84 K HA 0.369 4.578 4.320 -0.184 0.000 0.265 84 K C -1.224 175.549 176.600 0.289 0.000 0.948 84 K CA -1.043 55.415 56.287 0.285 0.000 0.842 84 K CB 1.742 34.494 32.500 0.420 0.000 1.392 84 K HN 0.470 nan 8.250 nan 0.000 0.436 85 H N 1.349 120.676 119.070 0.427 0.000 2.487 85 H HA 0.257 4.725 4.556 -0.146 0.000 0.333 85 H C -0.995 174.745 175.328 0.688 0.000 1.114 85 H CA 0.013 56.357 56.048 0.494 0.000 1.310 85 H CB 1.107 31.110 29.762 0.402 0.000 1.462 85 H HN 0.685 nan 8.280 nan 0.000 0.516 86 Y N 0.539 121.206 120.300 0.612 0.000 2.534 86 Y HA 0.389 4.832 4.550 -0.178 0.000 0.345 86 Y C -1.295 174.573 175.900 -0.054 0.000 1.031 86 Y CA -1.247 57.044 58.100 0.318 0.000 1.022 86 Y CB 1.396 39.943 38.460 0.144 0.000 1.292 86 Y HN 0.434 nan 8.280 nan 0.000 0.459 87 N N 3.012 121.500 118.700 -0.354 0.000 2.480 87 N HA 0.454 5.083 4.740 -0.184 0.000 0.289 87 N C -1.965 173.481 175.510 -0.106 0.000 1.073 87 N CA -0.486 52.144 53.050 -0.701 0.000 0.885 87 N CB 1.398 38.825 38.487 -1.768 0.000 1.421 87 N HN 0.830 nan 8.380 nan 0.000 0.503 88 L N 3.929 125.162 121.223 0.017 0.000 2.326 88 L HA 0.600 4.830 4.340 -0.184 0.000 0.278 88 L C -0.240 176.717 176.870 0.146 0.000 1.092 88 L CA -0.678 54.221 54.840 0.097 0.000 0.810 88 L CB 0.188 42.302 42.059 0.093 0.000 1.153 88 L HN 0.610 nan 8.230 nan 0.000 0.439 89 F N 0.000 119.924 119.950 -0.043 0.000 2.286 89 F HA 0.000 4.420 4.527 -0.178 0.000 0.279 89 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 89 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 89 F HN 0.000 nan 8.300 nan 0.000 0.574