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 1jra_1_D DATA FIRST_RESID 9 DATA SEQUENCE KVKKEVGRAS WKYFHTLLAR FPDEPTPEER EKLHTFIGLY AELYPCGECS DATA SEQUENCE YHFVKLIEKY PVQTSSRTAA AMWGcHIHNK VNEYLKKDIY DcATILEDYD DATA SEQUENCE CGC 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.612 176.600 0.021 0.000 0.988 9 K CA 0.000 56.300 56.287 0.021 0.000 0.838 9 K CB 0.000 32.509 32.500 0.015 0.000 1.064 10 V N 2.764 122.685 119.914 0.011 0.000 2.295 10 V HA -0.202 3.920 4.120 0.004 0.000 0.246 10 V C 2.287 178.386 176.094 0.009 0.000 1.049 10 V CA 2.387 64.689 62.300 0.002 0.000 1.024 10 V CB -0.407 31.409 31.823 -0.012 0.000 0.648 10 V HN 0.326 nan 8.190 nan 0.000 0.447 11 K N 0.005 120.416 120.400 0.020 0.000 2.152 11 K HA -0.223 4.099 4.320 0.004 0.000 0.206 11 K C 2.150 178.788 176.600 0.064 0.000 1.048 11 K CA 1.560 57.872 56.287 0.041 0.000 0.933 11 K CB -0.058 32.472 32.500 0.049 0.000 0.721 11 K HN 0.433 nan 8.250 nan 0.000 0.447 12 K N 0.087 120.524 120.400 0.062 0.000 2.076 12 K HA -0.073 4.249 4.320 0.004 0.000 0.204 12 K C 1.977 178.629 176.600 0.087 0.000 1.051 12 K CA 1.262 57.600 56.287 0.085 0.000 0.949 12 K CB 0.073 32.618 32.500 0.074 0.000 0.726 12 K HN 0.232 nan 8.250 nan 0.000 0.443 13 E N 0.612 120.848 120.200 0.060 0.000 2.072 13 E HA -0.141 4.211 4.350 0.004 0.000 0.191 13 E C 2.054 178.685 176.600 0.051 0.000 0.985 13 E CA 1.113 57.546 56.400 0.055 0.000 0.801 13 E CB 0.023 29.743 29.700 0.033 0.000 0.750 13 E HN 0.007 nan 8.360 nan 0.000 0.452 14 V N 0.950 120.879 119.914 0.024 0.000 2.358 14 V HA -0.174 3.948 4.120 0.004 0.000 0.246 14 V C 2.354 178.466 176.094 0.030 0.000 1.047 14 V CA 1.942 64.237 62.300 -0.008 0.000 1.035 14 V CB -0.955 30.822 31.823 -0.075 0.000 0.658 14 V HN 0.399 nan 8.190 nan 0.000 0.452 15 G N 0.031 108.872 108.800 0.068 0.000 2.446 15 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 15 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 15 G C 1.739 176.708 174.900 0.116 0.000 1.168 15 G CA 0.852 45.976 45.100 0.040 0.000 0.771 15 G HN 0.440 nan 8.290 nan 0.000 0.551 16 R N 0.587 121.221 120.500 0.224 0.000 2.091 16 R HA 0.019 4.361 4.340 0.004 0.000 0.238 16 R C 3.032 179.494 176.300 0.269 0.000 1.136 16 R CA 1.249 57.531 56.100 0.303 0.000 0.959 16 R CB -0.435 29.997 30.300 0.218 0.000 0.856 16 R HN 0.351 nan 8.270 nan 0.000 0.437 17 A N 0.719 123.644 122.820 0.176 0.000 1.902 17 A HA -0.163 4.159 4.320 0.004 0.000 0.217 17 A C 2.218 179.925 177.584 0.205 0.000 1.181 17 A CA 1.862 53.998 52.037 0.165 0.000 0.623 17 A CB -0.512 18.543 19.000 0.091 0.000 0.818 17 A HN 0.266 nan 8.150 nan 0.000 0.443 18 S N -1.210 114.572 115.700 0.138 0.000 2.368 18 S HA -0.218 4.254 4.470 0.004 0.000 0.225 18 S C 1.629 176.346 174.600 0.196 0.000 1.030 18 S CA 1.384 59.684 58.200 0.166 0.000 0.999 18 S CB -0.565 62.664 63.200 0.048 0.000 0.844 18 S HN 0.777 nan 8.310 nan 0.000 0.459 19 W N 1.795 123.153 121.300 0.097 0.000 2.358 19 W HA -0.111 4.550 4.660 0.003 0.000 0.303 19 W C 2.569 179.187 176.519 0.164 0.000 1.208 19 W CA 0.822 58.162 57.345 -0.008 0.000 1.274 19 W CB -0.180 29.279 29.460 -0.001 0.000 1.138 19 W HN 0.167 nan 8.180 nan 0.000 0.515 20 K N 0.473 121.176 120.400 0.505 0.000 2.009 20 K HA -0.298 4.024 4.320 0.004 0.000 0.210 20 K C 1.932 178.748 176.600 0.360 0.000 1.049 20 K CA 2.096 58.667 56.287 0.473 0.000 0.929 20 K CB -1.395 31.338 32.500 0.387 0.000 0.714 20 K HN 0.291 nan 8.250 nan 0.000 0.440 21 Y N 0.107 120.535 120.300 0.213 0.000 2.097 21 Y HA -0.212 4.340 4.550 0.003 0.000 0.282 21 Y C 1.951 177.915 175.900 0.106 0.000 1.152 21 Y CA 2.093 60.285 58.100 0.153 0.000 1.136 21 Y CB -0.920 37.631 38.460 0.153 0.000 0.975 21 Y HN 0.161 nan 8.280 nan 0.000 0.498 22 F N 0.905 120.677 119.950 -0.296 0.000 2.043 22 F HA -0.337 4.192 4.527 0.003 0.000 0.297 22 F C 2.609 178.124 175.800 -0.476 0.000 1.118 22 F CA 2.611 60.292 58.000 -0.532 0.000 1.202 22 F CB -0.874 37.862 39.000 -0.440 0.000 0.965 22 F HN 0.190 nan 8.300 nan 0.000 0.482 23 H N -0.831 118.106 119.070 -0.220 0.000 2.423 23 H HA -0.077 4.481 4.556 0.003 0.000 0.297 23 H C 2.235 177.277 175.328 -0.476 0.000 1.075 23 H CA 1.813 57.512 56.048 -0.581 0.000 1.342 23 H CB -0.976 28.000 29.762 -1.310 0.000 1.395 23 H HN 0.308 nan 8.280 nan 0.000 0.530 24 T N 1.687 116.140 114.554 -0.168 0.000 2.821 24 T HA -0.080 4.272 4.350 0.004 0.000 0.267 24 T C 2.283 176.915 174.700 -0.114 0.000 1.046 24 T CA 0.658 62.758 62.100 0.000 0.000 1.139 24 T CB -0.345 68.594 68.868 0.119 0.000 0.871 24 T HN 0.210 nan 8.240 nan 0.000 0.454 25 L N 0.598 121.640 121.223 -0.303 0.000 2.046 25 L HA -0.046 4.296 4.340 0.004 0.000 0.208 25 L C 2.170 178.878 176.870 -0.270 0.000 1.077 25 L CA 1.445 56.069 54.840 -0.360 0.000 0.747 25 L CB -0.287 41.372 42.059 -0.667 0.000 0.896 25 L HN 0.252 nan 8.230 nan 0.000 0.432 26 L N -0.377 120.640 121.223 -0.343 0.000 2.093 26 L HA -0.114 4.228 4.340 0.004 0.000 0.208 26 L C 2.719 179.560 176.870 -0.049 0.000 1.085 26 L CA 0.940 55.637 54.840 -0.238 0.000 0.755 26 L CB -0.765 41.105 42.059 -0.315 0.000 0.904 26 L HN 0.320 nan 8.230 nan 0.000 0.435 27 A N -0.390 122.409 122.820 -0.035 0.000 2.168 27 A HA -0.147 4.175 4.320 0.004 0.000 0.215 27 A C 2.259 179.876 177.584 0.055 0.000 1.152 27 A CA 1.106 53.170 52.037 0.045 0.000 0.716 27 A CB -0.320 18.739 19.000 0.098 0.000 0.794 27 A HN 0.226 nan 8.150 nan 0.000 0.465 28 R N -1.901 118.621 120.500 0.037 0.000 2.334 28 R HA 0.272 4.614 4.340 0.004 0.000 0.212 28 R C -0.052 176.282 176.300 0.057 0.000 0.897 28 R CA -0.650 55.471 56.100 0.035 0.000 1.056 28 R CB -0.595 29.712 30.300 0.012 0.000 1.046 28 R HN 0.338 nan 8.270 nan 0.000 0.513 29 F N 3.029 122.927 119.950 -0.086 0.000 2.553 29 F HA 0.193 4.722 4.527 0.003 0.000 0.356 29 F C -1.759 174.009 175.800 -0.053 0.000 1.142 29 F CA -2.504 55.445 58.000 -0.084 0.000 1.322 29 F CB 0.426 39.368 39.000 -0.097 0.000 1.126 29 F HN 0.036 nan 8.300 nan 0.000 0.599 30 P HA -0.042 nan 4.420 nan 0.000 0.268 30 P C -0.228 176.913 177.300 -0.266 0.000 1.205 30 P CA 0.074 62.928 63.100 -0.410 0.000 0.771 30 P CB 0.738 32.143 31.700 -0.491 0.000 0.858 31 D N 1.554 121.878 120.400 -0.126 0.000 2.219 31 D HA -0.104 4.538 4.640 0.004 0.000 0.205 31 D C 0.077 176.340 176.300 -0.062 0.000 0.970 31 D CA 1.527 55.495 54.000 -0.053 0.000 0.851 31 D CB 0.353 41.135 40.800 -0.031 0.000 0.943 31 D HN 0.595 nan 8.370 nan 0.000 0.488 32 E N 1.067 121.201 120.200 -0.109 0.000 3.374 32 E HA 0.190 4.543 4.350 0.004 0.000 0.223 32 E C -2.381 174.134 176.600 -0.142 0.000 1.210 32 E CA -1.348 54.998 56.400 -0.090 0.000 0.987 32 E CB 1.707 31.368 29.700 -0.064 0.000 1.322 32 E HN 0.123 nan 8.360 nan 0.000 0.404 33 P HA -0.012 nan 4.420 nan 0.000 0.271 33 P C 0.164 177.408 177.300 -0.094 0.000 1.218 33 P CA -0.179 62.778 63.100 -0.238 0.000 0.780 33 P CB 1.071 32.608 31.700 -0.272 0.000 0.901 34 T N -0.736 113.769 114.554 -0.082 0.000 2.816 34 T HA 0.252 4.604 4.350 0.004 0.000 0.282 34 T C -1.824 172.875 174.700 -0.002 0.000 0.993 34 T CA -1.628 60.450 62.100 -0.037 0.000 0.994 34 T CB -0.018 68.829 68.868 -0.036 0.000 1.025 34 T HN 0.142 nan 8.240 nan 0.000 0.529 35 P HA -0.103 nan 4.420 nan 0.000 0.217 35 P C 1.672 178.987 177.300 0.026 0.000 1.150 35 P CA 0.893 64.000 63.100 0.012 0.000 0.832 35 P CB 0.039 31.739 31.700 0.001 0.000 0.787 36 E N 0.342 120.555 120.200 0.022 0.000 2.152 36 E HA -0.178 4.175 4.350 0.004 0.000 0.192 36 E C 1.621 178.258 176.600 0.062 0.000 0.983 36 E CA 1.186 57.606 56.400 0.033 0.000 0.818 36 E CB -0.908 28.805 29.700 0.021 0.000 0.758 36 E HN 0.392 nan 8.360 nan 0.000 0.467 37 E N 1.033 121.273 120.200 0.065 0.000 2.072 37 E HA -0.062 4.290 4.350 0.004 0.000 0.190 37 E C 2.308 179.080 176.600 0.287 0.000 0.982 37 E CA 0.585 57.064 56.400 0.131 0.000 0.803 37 E CB -0.066 29.637 29.700 0.005 0.000 0.755 37 E HN 0.215 nan 8.360 nan 0.000 0.453 38 R N 0.831 121.476 120.500 0.241 0.000 2.081 38 R HA -0.176 4.166 4.340 0.004 0.000 0.235 38 R C 2.415 178.786 176.300 0.118 0.000 1.131 38 R CA 1.600 57.838 56.100 0.229 0.000 0.960 38 R CB -0.220 30.156 30.300 0.126 0.000 0.856 38 R HN 0.164 nan 8.270 nan 0.000 0.436 39 E N 1.539 121.795 120.200 0.094 0.000 2.072 39 E HA -0.172 4.180 4.350 0.004 0.000 0.191 39 E C 1.510 178.182 176.600 0.120 0.000 0.985 39 E CA 1.526 57.976 56.400 0.083 0.000 0.801 39 E CB -0.041 29.689 29.700 0.049 0.000 0.750 39 E HN 0.155 nan 8.360 nan 0.000 0.452 40 K N -0.246 120.224 120.400 0.117 0.000 2.097 40 K HA -0.086 4.237 4.320 0.004 0.000 0.206 40 K C 2.106 178.780 176.600 0.125 0.000 1.049 40 K CA 1.264 57.623 56.287 0.120 0.000 0.933 40 K CB -0.273 32.292 32.500 0.109 0.000 0.717 40 K HN 0.176 nan 8.250 nan 0.000 0.442 41 L N 0.471 121.739 121.223 0.075 0.000 2.093 41 L HA -0.154 4.188 4.340 0.004 0.000 0.208 41 L C 2.235 179.096 176.870 -0.014 0.000 1.085 41 L CA 1.877 56.682 54.840 -0.058 0.000 0.755 41 L CB -0.567 41.215 42.059 -0.460 0.000 0.904 41 L HN 0.213 nan 8.230 nan 0.000 0.435 42 H N -1.103 117.917 119.070 -0.083 0.000 2.321 42 H HA -0.134 4.425 4.556 0.004 0.000 0.300 42 H C 1.931 177.244 175.328 -0.025 0.000 1.087 42 H CA 2.379 58.368 56.048 -0.098 0.000 1.319 42 H CB -0.222 29.486 29.762 -0.089 0.000 1.379 42 H HN 0.342 nan 8.280 nan 0.000 0.501 43 T N 0.331 114.909 114.554 0.040 0.000 2.746 43 T HA -0.153 4.200 4.350 0.004 0.000 0.267 43 T C 1.687 176.402 174.700 0.025 0.000 1.039 43 T CA 1.251 63.363 62.100 0.021 0.000 1.142 43 T CB -0.583 68.347 68.868 0.103 0.000 0.866 43 T HN 0.343 nan 8.240 nan 0.000 0.444 44 F N 2.024 121.957 119.950 -0.029 0.000 2.102 44 F HA -0.095 4.434 4.527 0.004 0.000 0.298 44 F C 1.923 177.761 175.800 0.063 0.000 1.105 44 F CA 0.949 58.962 58.000 0.022 0.000 1.239 44 F CB -0.399 38.603 39.000 0.003 0.000 0.991 44 F HN -0.002 nan 8.300 nan 0.000 0.474 45 I N 1.025 121.552 120.570 -0.072 0.000 2.208 45 I HA -0.227 3.945 4.170 0.004 0.000 0.245 45 I C 2.806 178.895 176.117 -0.046 0.000 1.097 45 I CA 1.559 62.829 61.300 -0.051 0.000 1.363 45 I CB -2.254 35.709 38.000 -0.061 0.000 1.051 45 I HN 0.336 nan 8.210 nan 0.000 0.413 46 G N 0.746 109.451 108.800 -0.158 0.000 2.421 46 G HA2 -0.202 3.761 3.960 0.004 0.000 0.216 46 G HA3 -0.202 3.761 3.960 0.004 0.000 0.216 46 G C 1.828 176.684 174.900 -0.072 0.000 1.171 46 G CA 0.437 45.461 45.100 -0.127 0.000 0.775 46 G HN 0.342 nan 8.290 nan 0.000 0.543 47 L N -1.069 120.095 121.223 -0.098 0.000 2.156 47 L HA 0.027 4.370 4.340 0.004 0.000 0.208 47 L C 2.541 179.348 176.870 -0.106 0.000 1.095 47 L CA 0.773 55.562 54.840 -0.085 0.000 0.770 47 L CB -0.409 41.613 42.059 -0.061 0.000 0.914 47 L HN 0.303 nan 8.230 nan 0.000 0.439 48 Y N 0.930 121.019 120.300 -0.352 0.000 2.165 48 Y HA -0.321 4.231 4.550 0.003 0.000 0.286 48 Y C 2.443 178.311 175.900 -0.053 0.000 1.155 48 Y CA 1.461 59.379 58.100 -0.305 0.000 1.164 48 Y CB -0.243 37.943 38.460 -0.457 0.000 0.978 48 Y HN 0.104 nan 8.280 nan 0.000 0.513 49 A N 0.176 123.045 122.820 0.082 0.000 1.855 49 A HA -0.172 4.150 4.320 0.004 0.000 0.215 49 A C 2.159 179.746 177.584 0.006 0.000 1.191 49 A CA 1.747 53.867 52.037 0.137 0.000 0.613 49 A CB -0.826 18.327 19.000 0.254 0.000 0.829 49 A HN 0.594 nan 8.150 nan 0.000 0.442 50 E N -0.499 119.690 120.200 -0.019 0.000 2.160 50 E HA -0.117 4.235 4.350 0.004 0.000 0.195 50 E C 1.331 177.905 176.600 -0.043 0.000 0.991 50 E CA 1.024 57.406 56.400 -0.029 0.000 0.810 50 E CB -0.161 29.519 29.700 -0.033 0.000 0.742 50 E HN 0.606 nan 8.360 nan 0.000 0.466 51 L N 0.166 121.341 121.223 -0.081 0.000 2.667 51 L HA 0.111 4.453 4.340 0.004 0.000 0.232 51 L C 0.365 177.128 176.870 -0.179 0.000 1.138 51 L CA -0.539 54.237 54.840 -0.107 0.000 0.921 51 L CB 0.030 42.029 42.059 -0.099 0.000 1.180 51 L HN 0.101 nan 8.230 nan 0.000 0.487 52 Y N 3.592 123.704 120.300 -0.313 0.000 2.717 52 Y HA 0.005 4.557 4.550 0.003 0.000 0.330 52 Y C -1.546 174.204 175.900 -0.250 0.000 1.217 52 Y CA -1.892 55.965 58.100 -0.404 0.000 1.506 52 Y CB 0.471 38.611 38.460 -0.533 0.000 1.268 52 Y HN -0.031 nan 8.280 nan 0.000 0.561 53 P HA 0.087 nan 4.420 nan 0.000 0.251 53 P C -1.184 175.909 177.300 -0.345 0.000 1.624 53 P CA 0.426 63.189 63.100 -0.562 0.000 0.907 53 P CB -0.432 30.911 31.700 -0.595 0.000 1.867 54 C N -1.017 118.210 119.300 -0.122 0.000 3.158 54 C HA 0.457 4.920 4.460 0.004 0.000 0.428 54 C C 1.925 176.966 174.990 0.084 0.000 0.985 54 C CA -0.003 59.029 59.018 0.022 0.000 1.240 54 C CB 0.117 27.926 27.740 0.115 0.000 1.615 54 C HN 0.452 nan 8.230 nan 0.000 0.570 55 G N 3.652 112.485 108.800 0.054 0.000 2.586 55 G HA2 -0.258 3.704 3.960 0.004 0.000 0.218 55 G HA3 -0.258 3.704 3.960 0.004 0.000 0.218 55 G C 1.201 176.179 174.900 0.130 0.000 1.216 55 G CA 1.618 46.764 45.100 0.077 0.000 0.786 55 G HN 1.069 nan 8.290 nan 0.000 0.583 56 E N -0.213 120.055 120.200 0.114 0.000 2.110 56 E HA -0.149 4.203 4.350 0.004 0.000 0.193 56 E C 2.547 179.272 176.600 0.209 0.000 0.988 56 E CA 1.337 57.828 56.400 0.152 0.000 0.804 56 E CB -0.704 29.064 29.700 0.113 0.000 0.745 56 E HN 0.468 nan 8.360 nan 0.000 0.458 57 C N 1.051 120.450 119.300 0.165 0.000 2.462 57 C HA -0.094 4.369 4.460 0.004 0.000 0.278 57 C C 3.136 178.184 174.990 0.097 0.000 1.253 57 C CA 0.935 60.019 59.018 0.109 0.000 1.713 57 C CB -1.001 26.767 27.740 0.047 0.000 2.049 57 C HN 0.582 nan 8.230 nan 0.000 0.477 58 S N -0.384 115.400 115.700 0.140 0.000 2.353 58 S HA -0.247 4.226 4.470 0.004 0.000 0.222 58 S C 1.834 176.508 174.600 0.123 0.000 1.035 58 S CA 1.812 60.082 58.200 0.116 0.000 1.025 58 S CB -0.673 62.592 63.200 0.108 0.000 0.902 58 S HN 0.647 nan 8.310 nan 0.000 0.440 59 Y N 1.193 121.535 120.300 0.069 0.000 2.081 59 Y HA -0.251 4.301 4.550 0.004 0.000 0.280 59 Y C 2.464 178.403 175.900 0.065 0.000 1.163 59 Y CA 2.659 60.795 58.100 0.061 0.000 1.135 59 Y CB -0.867 37.634 38.460 0.067 0.000 0.970 59 Y HN 0.559 nan 8.280 nan 0.000 0.498 60 H N -1.213 117.934 119.070 0.129 0.000 2.389 60 H HA -0.153 4.405 4.556 0.004 0.000 0.299 60 H C 1.874 177.158 175.328 -0.073 0.000 1.081 60 H CA 1.877 57.908 56.048 -0.028 0.000 1.345 60 H CB -0.636 29.033 29.762 -0.155 0.000 1.393 60 H HN 0.413 nan 8.280 nan 0.000 0.520 61 F N -0.147 119.701 119.950 -0.171 0.000 2.186 61 F HA -0.124 4.405 4.527 0.004 0.000 0.299 61 F C 2.278 177.968 175.800 -0.182 0.000 1.090 61 F CA 0.903 58.776 58.000 -0.212 0.000 1.307 61 F CB -0.559 38.296 39.000 -0.242 0.000 1.019 61 F HN 0.023 nan 8.300 nan 0.000 0.489 62 V N 0.425 120.251 119.914 -0.147 0.000 2.332 62 V HA -0.315 3.808 4.120 0.004 0.000 0.248 62 V C 2.571 178.496 176.094 -0.282 0.000 1.055 62 V CA 1.839 64.013 62.300 -0.209 0.000 1.038 62 V CB -0.556 31.146 31.823 -0.201 0.000 0.651 62 V HN 0.182 nan 8.190 nan 0.000 0.450 63 K N -0.330 119.862 120.400 -0.347 0.000 2.097 63 K HA -0.067 4.255 4.320 0.004 0.000 0.206 63 K C 2.093 178.531 176.600 -0.270 0.000 1.049 63 K CA 1.251 57.352 56.287 -0.309 0.000 0.933 63 K CB -0.562 31.744 32.500 -0.324 0.000 0.717 63 K HN 0.392 nan 8.250 nan 0.000 0.442 64 L N 0.989 121.990 121.223 -0.369 0.000 2.017 64 L HA -0.161 4.181 4.340 0.004 0.000 0.208 64 L C 2.392 179.198 176.870 -0.108 0.000 1.073 64 L CA 1.210 55.894 54.840 -0.259 0.000 0.745 64 L CB -0.550 41.243 42.059 -0.444 0.000 0.894 64 L HN 0.184 nan 8.230 nan 0.000 0.432 65 I N -3.411 117.001 120.570 -0.263 0.000 2.830 65 I HA -0.150 4.023 4.170 0.004 0.000 0.263 65 I C 1.944 178.057 176.117 -0.006 0.000 1.230 65 I CA 1.146 62.422 61.300 -0.040 0.000 1.480 65 I CB -0.317 37.626 38.000 -0.095 0.000 1.095 65 I HN 0.213 nan 8.210 nan 0.000 0.455 66 E N 1.418 121.571 120.200 -0.079 0.000 2.170 66 E HA -0.126 4.226 4.350 0.004 0.000 0.191 66 E C 2.035 178.584 176.600 -0.086 0.000 0.981 66 E CA 0.577 56.932 56.400 -0.075 0.000 0.830 66 E CB 0.135 29.772 29.700 -0.105 0.000 0.775 66 E HN 0.482 nan 8.360 nan 0.000 0.470 67 K N -0.152 120.178 120.400 -0.115 0.000 2.186 67 K HA -0.028 4.294 4.320 0.004 0.000 0.202 67 K C -0.268 176.059 176.600 -0.455 0.000 1.052 67 K CA 0.719 56.827 56.287 -0.300 0.000 0.965 67 K CB 0.380 32.678 32.500 -0.338 0.000 0.746 67 K HN 0.036 nan 8.250 nan 0.000 0.457 68 Y N 1.942 122.276 120.300 0.057 0.000 2.662 68 Y HA 0.314 4.866 4.550 0.004 0.000 0.358 68 Y C -2.433 173.649 175.900 0.304 0.000 1.041 68 Y CA -2.960 55.253 58.100 0.188 0.000 1.184 68 Y CB 0.871 39.464 38.460 0.221 0.000 1.114 68 Y HN 0.059 nan 8.280 nan 0.000 0.650 69 P HA -0.078 nan 4.420 nan 0.000 0.267 69 P C 0.329 177.475 177.300 -0.258 0.000 1.200 69 P CA 0.216 63.340 63.100 0.039 0.000 0.772 69 P CB 1.943 33.656 31.700 0.021 0.000 0.855 70 V N 3.338 122.793 119.914 -0.765 0.000 2.655 70 V HA -0.025 4.097 4.120 0.004 0.000 0.300 70 V C 0.256 175.880 176.094 -0.784 0.000 1.044 70 V CA 0.196 61.465 62.300 -1.717 0.000 1.095 70 V CB 0.006 30.908 31.823 -1.535 0.000 0.952 70 V HN 0.397 nan 8.190 nan 0.000 0.485 71 Q N 4.726 124.145 119.800 -0.635 0.000 2.349 71 Q HA 0.269 4.611 4.340 0.004 0.000 0.254 71 Q C 0.819 176.700 176.000 -0.198 0.000 0.980 71 Q CA 0.428 56.101 55.803 -0.215 0.000 0.924 71 Q CB 1.174 29.901 28.738 -0.018 0.000 1.209 71 Q HN 1.010 nan 8.270 nan 0.000 0.445 72 T N -2.762 111.707 114.554 -0.142 0.000 3.092 72 T HA 0.008 4.360 4.350 0.004 0.000 0.258 72 T C 1.389 176.145 174.700 0.094 0.000 1.031 72 T CA 0.366 62.413 62.100 -0.088 0.000 0.925 72 T CB 0.160 68.971 68.868 -0.094 0.000 1.036 72 T HN 0.387 nan 8.240 nan 0.000 0.544 73 S N 1.697 117.433 115.700 0.060 0.000 2.419 73 S HA 0.057 4.529 4.470 0.004 0.000 0.233 73 S C 1.037 175.707 174.600 0.115 0.000 1.016 73 S CA 0.478 58.724 58.200 0.076 0.000 0.974 73 S CB -0.538 62.687 63.200 0.043 0.000 0.786 73 S HN 0.985 nan 8.310 nan 0.000 0.492 74 S N -0.927 114.865 115.700 0.154 0.000 2.636 74 S HA 0.506 4.978 4.470 0.004 0.000 0.268 74 S C 0.241 174.981 174.600 0.234 0.000 1.159 74 S CA -0.758 57.541 58.200 0.165 0.000 0.815 74 S CB 1.376 64.625 63.200 0.081 0.000 1.130 74 S HN 0.156 nan 8.310 nan 0.000 0.471 75 R N 0.294 120.916 120.500 0.204 0.000 2.080 75 R HA -0.109 4.233 4.340 0.004 0.000 0.236 75 R C 1.741 178.113 176.300 0.120 0.000 1.137 75 R CA 2.594 58.813 56.100 0.198 0.000 0.943 75 R CB -1.333 29.032 30.300 0.108 0.000 0.846 75 R HN 0.832 nan 8.270 nan 0.000 0.431 76 T N 0.816 115.422 114.554 0.086 0.000 2.665 76 T HA -0.171 4.181 4.350 0.004 0.000 0.268 76 T C 1.838 176.575 174.700 0.063 0.000 1.035 76 T CA 1.655 63.794 62.100 0.066 0.000 1.151 76 T CB -0.356 68.545 68.868 0.055 0.000 0.862 76 T HN 0.500 nan 8.240 nan 0.000 0.438 77 A N 1.298 124.161 122.820 0.072 0.000 1.898 77 A HA 0.230 4.553 4.320 0.004 0.000 0.216 77 A C 2.655 180.292 177.584 0.088 0.000 1.181 77 A CA 1.747 53.828 52.037 0.073 0.000 0.620 77 A CB -1.091 17.951 19.000 0.069 0.000 0.819 77 A HN 0.508 nan 8.150 nan 0.000 0.442 78 A N -0.083 122.777 122.820 0.066 0.000 1.902 78 A HA 0.163 4.485 4.320 0.004 0.000 0.217 78 A C 2.499 180.152 177.584 0.116 0.000 1.181 78 A CA 2.096 54.155 52.037 0.038 0.000 0.623 78 A CB -0.996 17.932 19.000 -0.120 0.000 0.818 78 A HN 1.031 nan 8.150 nan 0.000 0.443 79 A N -0.647 122.211 122.820 0.064 0.000 1.930 79 A HA -0.078 4.244 4.320 0.004 0.000 0.217 79 A C 2.255 179.854 177.584 0.025 0.000 1.175 79 A CA 1.734 53.799 52.037 0.047 0.000 0.627 79 A CB -0.509 18.521 19.000 0.050 0.000 0.815 79 A HN 0.530 nan 8.150 nan 0.000 0.443 80 M N -2.524 117.060 119.600 -0.027 0.000 2.175 80 M HA -0.112 4.370 4.480 0.004 0.000 0.264 80 M C 2.104 178.119 176.300 -0.474 0.000 1.063 80 M CA 1.539 56.694 55.300 -0.242 0.000 1.119 80 M CB -0.354 32.117 32.600 -0.214 0.000 1.377 80 M HN 0.756 nan 8.290 nan 0.000 0.415 81 W N 1.280 122.409 121.300 -0.286 0.000 2.358 81 W HA -0.092 4.570 4.660 0.004 0.000 0.303 81 W C 2.185 178.724 176.519 0.033 0.000 1.208 81 W CA 1.974 59.242 57.345 -0.128 0.000 1.274 81 W CB -0.794 28.655 29.460 -0.018 0.000 1.138 81 W HN 0.166 nan 8.180 nan 0.000 0.515 82 G N -0.302 108.529 108.800 0.053 0.000 2.422 82 G HA2 -0.375 3.587 3.960 0.004 0.000 0.218 82 G HA3 -0.375 3.587 3.960 0.004 0.000 0.218 82 G C 1.525 176.541 174.900 0.194 0.000 1.146 82 G CA 1.279 46.439 45.100 0.100 0.000 0.769 82 G HN 0.470 nan 8.290 nan 0.000 0.547 83 c N 0.012 118.644 118.600 0.052 0.000 2.457 83 c HA 0.105 4.677 4.570 0.004 0.000 0.278 83 c C 2.545 176.662 174.090 0.045 0.000 1.309 83 c CA 1.032 57.373 56.329 0.019 0.000 1.735 83 c CB -1.201 41.315 42.510 0.009 0.000 1.992 83 c HN 0.642 nan 8.230 nan 0.000 0.493 84 H N -0.679 118.320 119.070 -0.118 0.000 2.326 84 H HA -0.121 4.437 4.556 0.004 0.000 0.301 84 H C 2.121 177.270 175.328 -0.298 0.000 1.081 84 H CA 1.585 57.521 56.048 -0.188 0.000 1.334 84 H CB -0.030 29.628 29.762 -0.172 0.000 1.385 84 H HN 0.410 nan 8.280 nan 0.000 0.504 85 I N 0.386 120.766 120.570 -0.318 0.000 2.252 85 I HA -0.258 3.914 4.170 0.004 0.000 0.245 85 I C 2.409 178.487 176.117 -0.065 0.000 1.102 85 I CA 1.473 62.557 61.300 -0.361 0.000 1.385 85 I CB -0.383 37.174 38.000 -0.740 0.000 1.064 85 I HN 0.280 nan 8.210 nan 0.000 0.414 86 H N -0.303 118.644 119.070 -0.204 0.000 2.421 86 H HA -0.140 4.418 4.556 0.003 0.000 0.298 86 H C 1.793 176.933 175.328 -0.314 0.000 1.087 86 H CA 1.199 56.960 56.048 -0.480 0.000 1.330 86 H CB 0.215 29.512 29.762 -0.775 0.000 1.388 86 H HN 0.315 nan 8.280 nan 0.000 0.526 87 N N 0.485 119.138 118.700 -0.079 0.000 2.331 87 N HA -0.104 4.639 4.740 0.004 0.000 0.180 87 N C 1.526 177.023 175.510 -0.021 0.000 1.019 87 N CA 0.640 53.641 53.050 -0.081 0.000 0.881 87 N CB 0.034 38.479 38.487 -0.071 0.000 0.972 87 N HN 0.434 nan 8.380 nan 0.000 0.435 88 K N 0.478 120.857 120.400 -0.035 0.000 2.097 88 K HA 0.001 4.324 4.320 0.004 0.000 0.205 88 K C 1.921 178.607 176.600 0.143 0.000 1.050 88 K CA 0.646 56.929 56.287 -0.007 0.000 0.938 88 K CB -0.298 32.126 32.500 -0.125 0.000 0.718 88 K HN 0.031 nan 8.250 nan 0.000 0.442 89 V N 2.513 122.544 119.914 0.195 0.000 2.453 89 V HA -0.204 3.918 4.120 0.004 0.000 0.247 89 V C 1.957 178.217 176.094 0.277 0.000 1.048 89 V CA 1.461 63.955 62.300 0.323 0.000 1.049 89 V CB -0.554 31.506 31.823 0.395 0.000 0.672 89 V HN 0.288 nan 8.190 nan 0.000 0.457 90 N N 0.441 119.239 118.700 0.165 0.000 2.069 90 N HA -0.223 4.519 4.740 0.004 0.000 0.191 90 N C 1.938 177.506 175.510 0.096 0.000 1.031 90 N CA 1.898 55.005 53.050 0.095 0.000 0.852 90 N CB -0.310 38.173 38.487 -0.005 0.000 1.018 90 N HN 0.718 nan 8.380 nan 0.000 0.423 91 E N -0.141 120.118 120.200 0.099 0.000 2.077 91 E HA -0.230 4.122 4.350 0.004 0.000 0.193 91 E C 1.898 178.582 176.600 0.140 0.000 0.989 91 E CA 0.793 57.249 56.400 0.094 0.000 0.800 91 E CB -0.263 29.486 29.700 0.083 0.000 0.746 91 E HN 0.424 nan 8.360 nan 0.000 0.452 92 Y N 0.854 121.194 120.300 0.068 0.000 2.333 92 Y HA -0.082 4.470 4.550 0.003 0.000 0.290 92 Y C 1.422 177.330 175.900 0.014 0.000 1.144 92 Y CA 1.348 59.479 58.100 0.052 0.000 1.228 92 Y CB 0.137 38.654 38.460 0.094 0.000 0.985 92 Y HN 0.066 nan 8.280 nan 0.000 0.542 93 L N 0.010 121.238 121.223 0.007 0.000 2.667 93 L HA 0.149 4.492 4.340 0.004 0.000 0.232 93 L C 0.345 177.186 176.870 -0.048 0.000 1.138 93 L CA -0.012 54.776 54.840 -0.086 0.000 0.921 93 L CB -0.016 42.061 42.059 0.030 0.000 1.180 93 L HN -0.107 nan 8.230 nan 0.000 0.487 94 K N 0.920 121.306 120.400 -0.023 0.000 3.096 94 K HA -0.176 4.146 4.320 0.004 0.000 0.266 94 K C -0.453 176.146 176.600 -0.001 0.000 1.043 94 K CA 0.877 57.156 56.287 -0.014 0.000 0.758 94 K CB -1.479 31.001 32.500 -0.033 0.000 1.260 94 K HN 0.330 nan 8.250 nan 0.000 0.481 95 K N 0.229 120.638 120.400 0.014 0.000 2.123 95 K HA 0.271 4.593 4.320 0.004 0.000 0.248 95 K C 0.028 176.632 176.600 0.007 0.000 0.969 95 K CA -1.170 55.127 56.287 0.016 0.000 0.882 95 K CB 1.047 33.565 32.500 0.030 0.000 1.080 95 K HN 0.063 nan 8.250 nan 0.000 0.441 96 D N 1.353 121.755 120.400 0.004 0.000 2.419 96 D HA -0.023 4.619 4.640 0.004 0.000 0.236 96 D C -0.283 176.014 176.300 -0.006 0.000 1.165 96 D CA 0.113 54.112 54.000 -0.001 0.000 0.882 96 D CB 0.637 41.437 40.800 0.000 0.000 1.201 96 D HN 0.212 nan 8.370 nan 0.000 0.443 97 I N 3.603 124.167 120.570 -0.010 0.000 2.352 97 I HA 0.020 4.192 4.170 0.004 0.000 0.290 97 I C 0.147 176.267 176.117 0.005 0.000 1.036 97 I CA -0.484 60.809 61.300 -0.011 0.000 1.336 97 I CB 0.074 38.062 38.000 -0.020 0.000 1.407 97 I HN 0.334 nan 8.210 nan 0.000 0.497 98 Y N 5.359 125.571 120.300 -0.147 0.000 2.319 98 Y HA 0.130 4.682 4.550 0.003 0.000 0.328 98 Y C 0.402 176.236 175.900 -0.110 0.000 1.133 98 Y CA -0.282 57.728 58.100 -0.151 0.000 1.265 98 Y CB 0.771 39.084 38.460 -0.246 0.000 1.218 98 Y HN 0.593 nan 8.280 nan 0.000 0.508 99 D N 3.833 123.987 120.400 -0.411 0.000 2.312 99 D HA 0.127 4.769 4.640 0.004 0.000 0.252 99 D C -0.107 176.081 176.300 -0.186 0.000 1.150 99 D CA -0.236 53.614 54.000 -0.249 0.000 0.870 99 D CB 0.666 41.313 40.800 -0.255 0.000 1.153 99 D HN 0.712 nan 8.370 nan 0.000 0.457 100 c N 3.887 122.503 118.600 0.027 0.000 2.576 100 c HA 0.214 4.786 4.570 0.004 0.000 0.267 100 c C 2.440 176.569 174.090 0.065 0.000 1.364 100 c CA 0.199 56.598 56.329 0.117 0.000 1.723 100 c CB -1.662 40.955 42.510 0.179 0.000 1.778 100 c HN 0.818 nan 8.230 nan 0.000 0.572 101 A N 1.795 124.618 122.820 0.004 0.000 1.881 101 A HA -0.257 4.065 4.320 0.004 0.000 0.219 101 A C 1.944 179.538 177.584 0.016 0.000 1.215 101 A CA 2.713 54.751 52.037 0.002 0.000 0.648 101 A CB -1.109 17.871 19.000 -0.034 0.000 0.832 101 A HN 0.634 nan 8.150 nan 0.000 0.455 102 T N -3.098 111.460 114.554 0.007 0.000 3.221 102 T HA 0.436 4.788 4.350 0.004 0.000 0.246 102 T C 0.875 175.624 174.700 0.082 0.000 0.952 102 T CA 0.177 62.294 62.100 0.027 0.000 0.994 102 T CB 0.114 68.979 68.868 -0.005 0.000 1.127 102 T HN 0.233 nan 8.240 nan 0.000 0.549 103 I N 1.218 121.858 120.570 0.117 0.000 2.226 103 I HA 0.029 4.202 4.170 0.004 0.000 0.245 103 I C 1.833 178.070 176.117 0.201 0.000 1.100 103 I CA 1.193 62.603 61.300 0.183 0.000 1.374 103 I CB -0.218 37.857 38.000 0.124 0.000 1.057 103 I HN 0.446 nan 8.210 nan 0.000 0.413 104 L N 0.008 121.308 121.223 0.128 0.000 2.141 104 L HA -0.162 4.181 4.340 0.004 0.000 0.209 104 L C 2.478 179.418 176.870 0.116 0.000 1.094 104 L CA 1.596 56.508 54.840 0.121 0.000 0.763 104 L CB -0.628 41.478 42.059 0.079 0.000 0.908 104 L HN 0.397 nan 8.230 nan 0.000 0.437 105 E N 0.162 120.411 120.200 0.081 0.000 2.112 105 E HA -0.211 4.142 4.350 0.004 0.000 0.190 105 E C 1.438 178.046 176.600 0.012 0.000 0.979 105 E CA 0.979 57.405 56.400 0.043 0.000 0.814 105 E CB 0.159 29.871 29.700 0.021 0.000 0.762 105 E HN 0.393 nan 8.360 nan 0.000 0.460 106 D N -0.240 120.162 120.400 0.002 0.000 2.265 106 D HA -0.161 4.482 4.640 0.004 0.000 0.208 106 D C -0.009 176.005 176.300 -0.476 0.000 0.977 106 D CA 1.076 54.956 54.000 -0.200 0.000 0.871 106 D CB 0.053 40.752 40.800 -0.169 0.000 0.925 106 D HN 0.353 nan 8.370 nan 0.000 0.485 107 Y N 0.613 120.945 120.300 0.053 0.000 2.480 107 Y HA 0.161 4.714 4.550 0.005 0.000 0.356 107 Y C -0.678 175.253 175.900 0.052 0.000 0.922 107 Y CA -1.360 56.779 58.100 0.064 0.000 1.146 107 Y CB -0.476 38.035 38.460 0.085 0.000 1.185 107 Y HN -0.216 nan 8.280 nan 0.000 0.624 108 D N -1.230 119.235 120.400 0.108 0.000 4.847 108 D HA -0.253 4.390 4.640 0.004 0.000 0.182 108 D C 0.761 177.115 176.300 0.089 0.000 1.235 108 D CA 0.713 54.762 54.000 0.081 0.000 0.808 108 D CB -0.832 40.006 40.800 0.063 0.000 1.100 108 D HN 0.596 nan 8.370 nan 0.000 0.586 109 C N 0.463 119.812 119.300 0.081 0.000 2.511 109 C HA 0.479 4.941 4.460 0.004 0.000 0.300 109 C C 2.312 177.327 174.990 0.043 0.000 1.393 109 C CA -0.459 58.599 59.018 0.066 0.000 1.637 109 C CB -1.207 26.570 27.740 0.062 0.000 1.637 109 C HN 0.968 nan 8.230 nan 0.000 0.595 110 G N -0.026 108.798 108.800 0.040 0.000 2.216 110 G HA2 -0.357 3.606 3.960 0.004 0.000 0.269 110 G HA3 -0.357 3.606 3.960 0.004 0.000 0.269 110 G C 0.528 175.440 174.900 0.020 0.000 0.981 110 G CA 0.443 45.559 45.100 0.027 0.000 0.658 110 G HN 0.774 nan 8.290 nan 0.000 0.539 111 C N 0.000 119.314 119.300 0.023 0.000 2.653 111 C HA 0.000 4.462 4.460 0.004 0.000 0.325 111 C CA 0.000 59.029 59.018 0.018 0.000 1.963 111 C CB 0.000 27.754 27.740 0.023 0.000 2.134 111 C HN 0.000 nan 8.230 nan 0.000 0.568