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 1cie_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDAIIK KNVLWDENNM SEYLTNPXKY IPGTKMASGG LKKEKDRNDL DATA SEQUENCE ITYLKKAAE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.744 174.700 0.073 0.000 1.109 -5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 -5 T CB 0.000 68.963 68.868 0.157 0.000 0.612 -4 E N -0.596 119.668 120.200 0.107 0.000 2.753 -4 E HA 0.289 4.658 4.350 0.031 0.000 0.218 -4 E C -1.181 175.490 176.600 0.119 0.000 0.956 -4 E CA -0.280 56.169 56.400 0.082 0.000 1.244 -4 E CB 1.027 30.770 29.700 0.072 0.000 1.114 -4 E HN 0.436 nan 8.360 nan 0.000 0.530 -3 F N 2.100 122.057 119.950 0.011 0.000 2.458 -3 F HA 0.486 5.029 4.527 0.026 0.000 0.336 -3 F C -0.945 174.856 175.800 0.000 0.000 1.114 -3 F CA -0.644 57.362 58.000 0.011 0.000 0.987 -3 F CB 0.882 39.892 39.000 0.015 0.000 1.130 -3 F HN -0.411 nan 8.300 nan 0.000 0.458 -2 K N 5.430 125.210 120.400 -1.035 0.000 2.345 -2 K HA 0.648 4.987 4.320 0.031 0.000 0.255 -2 K C -0.295 175.588 176.600 -1.195 0.000 0.934 -2 K CA -0.789 54.975 56.287 -0.872 0.000 0.801 -2 K CB 1.978 34.247 32.500 -0.385 0.000 1.137 -2 K HN 0.835 nan 8.250 nan 0.000 0.424 2 S N 0.201 115.927 115.700 0.045 0.000 2.411 2 S HA 0.531 5.020 4.470 0.031 0.000 0.294 2 S C 1.458 176.108 174.600 0.083 0.000 1.115 2 S CA 0.695 58.923 58.200 0.047 0.000 1.071 2 S CB 0.803 64.021 63.200 0.030 0.000 0.967 2 S HN 1.639 nan 8.310 nan 0.000 0.488 3 A N 6.020 128.897 122.820 0.095 0.000 2.019 3 A HA -0.033 4.305 4.320 0.031 0.000 0.219 3 A C 2.120 179.786 177.584 0.137 0.000 1.164 3 A CA 1.146 53.278 52.037 0.158 0.000 0.644 3 A CB -0.281 18.802 19.000 0.138 0.000 0.805 3 A HN 0.869 nan 8.150 nan 0.000 0.449 4 K N -0.519 119.921 120.400 0.067 0.000 2.062 4 K HA -0.109 4.229 4.320 0.031 0.000 0.205 4 K C 2.123 178.713 176.600 -0.018 0.000 1.051 4 K CA 1.482 57.782 56.287 0.020 0.000 0.941 4 K CB -0.108 32.401 32.500 0.015 0.000 0.719 4 K HN 0.397 nan 8.250 nan 0.000 0.440 5 K N 0.760 121.164 120.400 0.007 0.000 2.057 5 K HA -0.092 4.246 4.320 0.031 0.000 0.206 5 K C 2.090 178.681 176.600 -0.015 0.000 1.050 5 K CA 1.433 57.719 56.287 -0.002 0.000 0.935 5 K CB -0.354 32.155 32.500 0.015 0.000 0.715 5 K HN 0.212 nan 8.250 nan 0.000 0.439 6 G N 0.012 108.825 108.800 0.021 0.000 2.422 6 G HA2 -0.246 3.733 3.960 0.031 0.000 0.218 6 G HA3 -0.246 3.733 3.960 0.031 0.000 0.218 6 G C 1.571 176.325 174.900 -0.245 0.000 1.146 6 G CA 0.838 45.968 45.100 0.051 0.000 0.769 6 G HN 0.416 nan 8.290 nan 0.000 0.547 7 A N 0.855 123.355 122.820 -0.534 0.000 1.908 7 A HA -0.082 4.257 4.320 0.031 0.000 0.218 7 A C 2.662 179.974 177.584 -0.453 0.000 1.181 7 A CA 2.869 54.244 52.037 -1.102 0.000 0.627 7 A CB -1.084 17.508 19.000 -0.679 0.000 0.818 7 A HN 0.568 nan 8.150 nan 0.000 0.445 8 T N -2.396 112.027 114.554 -0.218 0.000 2.942 8 T HA 0.062 4.430 4.350 0.031 0.000 0.265 8 T C 1.847 176.513 174.700 -0.057 0.000 1.062 8 T CA 1.057 63.099 62.100 -0.097 0.000 1.139 8 T CB -0.383 68.448 68.868 -0.061 0.000 0.883 8 T HN 0.255 nan 8.240 nan 0.000 0.468 9 L N -0.671 120.524 121.223 -0.046 0.000 2.056 9 L HA 0.079 4.438 4.340 0.031 0.000 0.207 9 L C 2.446 179.317 176.870 0.002 0.000 1.078 9 L CA 1.575 56.410 54.840 -0.010 0.000 0.749 9 L CB -0.621 41.451 42.059 0.022 0.000 0.901 9 L HN 0.248 nan 8.230 nan 0.000 0.433 10 F N 1.265 121.139 119.950 -0.127 0.000 2.069 10 F HA -0.288 4.256 4.527 0.029 0.000 0.298 10 F C 2.558 178.332 175.800 -0.044 0.000 1.113 10 F CA 1.794 59.755 58.000 -0.066 0.000 1.214 10 F CB -0.087 38.870 39.000 -0.071 0.000 0.978 10 F HN -0.090 nan 8.300 nan 0.000 0.474 11 K N -0.801 119.665 120.400 0.111 0.000 2.103 11 K HA -0.173 4.165 4.320 0.031 0.000 0.207 11 K C 1.990 178.566 176.600 -0.040 0.000 1.048 11 K CA 1.978 58.297 56.287 0.052 0.000 0.930 11 K CB -0.717 31.813 32.500 0.050 0.000 0.716 11 K HN 0.478 nan 8.250 nan 0.000 0.444 12 T N -1.616 112.906 114.554 -0.054 0.000 3.054 12 T HA 0.105 4.473 4.350 0.031 0.000 0.259 12 T C 1.766 176.415 174.700 -0.084 0.000 1.092 12 T CA 0.160 62.226 62.100 -0.057 0.000 1.121 12 T CB 0.269 69.115 68.868 -0.037 0.000 0.912 12 T HN -0.018 nan 8.240 nan 0.000 0.489 13 R N -0.702 119.721 120.500 -0.128 0.000 2.435 13 R HA 0.421 4.779 4.340 0.031 0.000 0.221 13 R C 1.669 177.837 176.300 -0.220 0.000 0.885 13 R CA 0.415 56.430 56.100 -0.141 0.000 1.018 13 R CB -0.343 29.891 30.300 -0.109 0.000 1.259 13 R HN 0.450 nan 8.270 nan 0.000 0.597 14 C N -0.195 118.852 119.300 -0.423 0.000 2.735 14 C HA 0.226 4.704 4.460 0.031 0.000 0.444 14 C C 2.279 176.951 174.990 -0.530 0.000 1.331 14 C CA -0.435 58.222 59.018 -0.602 0.000 2.225 14 C CB -0.636 26.314 27.740 -1.316 0.000 2.917 14 C HN 0.226 nan 8.230 nan 0.000 0.567 15 L N 2.047 122.959 121.223 -0.519 0.000 2.129 15 L HA -0.211 4.148 4.340 0.031 0.000 0.212 15 L C 2.678 179.514 176.870 -0.057 0.000 1.087 15 L CA 1.977 56.722 54.840 -0.158 0.000 0.757 15 L CB -0.849 41.202 42.059 -0.014 0.000 0.896 15 L HN 0.485 nan 8.230 nan 0.000 0.434 16 Q N -1.294 118.453 119.800 -0.088 0.000 2.133 16 Q HA -0.261 4.098 4.340 0.031 0.000 0.208 16 Q C 1.636 177.601 176.000 -0.057 0.000 0.991 16 Q CA 2.473 58.243 55.803 -0.056 0.000 0.867 16 Q CB -0.148 28.552 28.738 -0.063 0.000 0.911 16 Q HN 0.671 nan 8.270 nan 0.000 0.417 17 C N -0.028 119.218 119.300 -0.090 0.000 3.183 17 C HA 0.422 4.901 4.460 0.031 0.000 0.285 17 C C 0.102 174.968 174.990 -0.207 0.000 1.313 17 C CA -0.713 58.205 59.018 -0.167 0.000 1.711 17 C CB -0.557 27.007 27.740 -0.292 0.000 2.135 17 C HN 0.424 nan 8.230 nan 0.000 0.651 18 H N -0.003 119.056 119.070 -0.018 0.000 3.016 18 H HA 0.451 5.026 4.556 0.031 0.000 0.362 18 H C -0.520 174.929 175.328 0.201 0.000 1.233 18 H CA 0.191 56.281 56.048 0.070 0.000 1.124 18 H CB 2.012 31.811 29.762 0.062 0.000 1.850 18 H HN 0.209 nan 8.280 nan 0.000 0.549 19 T N -2.106 112.664 114.554 0.359 0.000 2.932 19 T HA 0.452 4.820 4.350 0.031 0.000 0.289 19 T C 0.306 175.161 174.700 0.259 0.000 1.039 19 T CA -0.603 61.674 62.100 0.294 0.000 1.024 19 T CB 1.888 70.853 68.868 0.160 0.000 1.090 19 T HN 0.292 nan 8.240 nan 0.000 0.496 20 V N -0.024 119.973 119.914 0.139 0.000 3.497 20 V HA 0.211 4.349 4.120 0.031 0.000 0.272 20 V C 0.528 176.696 176.094 0.124 0.000 1.474 20 V CA 0.038 62.350 62.300 0.019 0.000 1.025 20 V CB -0.089 31.545 31.823 -0.315 0.000 0.820 20 V HN 1.002 nan 8.190 nan 0.000 0.437 21 E N 1.961 122.218 120.200 0.094 0.000 2.383 21 E HA 0.016 4.385 4.350 0.031 0.000 0.264 21 E C -0.115 176.424 176.600 -0.102 0.000 1.050 21 E CA -0.440 55.995 56.400 0.058 0.000 0.896 21 E CB 0.747 30.447 29.700 -0.001 0.000 0.982 21 E HN 0.492 nan 8.360 nan 0.000 0.424 22 K N 0.826 120.888 120.400 -0.563 0.000 2.451 22 K HA 0.165 4.504 4.320 0.031 0.000 0.280 22 K C 0.869 177.298 176.600 -0.285 0.000 1.020 22 K CA 0.955 56.779 56.287 -0.771 0.000 1.008 22 K CB -0.191 31.737 32.500 -0.954 0.000 0.917 22 K HN 0.758 nan 8.250 nan 0.000 0.478 23 G N 2.313 111.007 108.800 -0.177 0.000 2.176 23 G HA2 -0.238 3.741 3.960 0.031 0.000 0.253 23 G HA3 -0.238 3.741 3.960 0.031 0.000 0.253 23 G C 0.412 175.263 174.900 -0.081 0.000 0.979 23 G CA -0.111 44.924 45.100 -0.109 0.000 0.641 23 G HN 1.018 nan 8.290 nan 0.000 0.530 24 G N 0.914 109.674 108.800 -0.066 0.000 2.527 24 G HA2 0.585 4.564 3.960 0.031 0.000 0.248 24 G HA3 0.585 4.564 3.960 0.031 0.000 0.248 24 G C -1.494 173.369 174.900 -0.061 0.000 1.231 24 G CA -0.108 44.976 45.100 -0.027 0.000 0.838 24 G HN 0.366 nan 8.290 nan 0.000 0.570 25 P HA 0.212 nan 4.420 nan 0.000 0.281 25 P C -0.654 176.624 177.300 -0.036 0.000 1.264 25 P CA -0.565 62.482 63.100 -0.089 0.000 0.824 25 P CB 1.200 32.883 31.700 -0.029 0.000 1.092 26 H N 0.991 120.098 119.070 0.062 0.000 2.707 26 H HA 0.289 4.864 4.556 0.031 0.000 0.359 26 H C 0.815 176.184 175.328 0.069 0.000 1.113 26 H CA 0.375 56.467 56.048 0.073 0.000 1.422 26 H CB 0.897 30.769 29.762 0.184 0.000 1.443 26 H HN 0.408 nan 8.280 nan 0.000 0.591 27 K N 0.671 121.180 120.400 0.182 0.000 1.815 27 K HA 0.230 4.568 4.320 0.031 0.000 0.292 27 K C 1.582 178.237 176.600 0.092 0.000 0.932 27 K CA -0.657 55.686 56.287 0.093 0.000 0.802 27 K CB 0.245 32.770 32.500 0.041 0.000 3.215 27 K HN 0.076 nan 8.250 nan 0.000 1.129 28 V N 1.414 121.335 119.914 0.010 0.000 2.332 28 V HA -0.136 4.002 4.120 0.031 0.000 0.248 28 V C 1.141 177.261 176.094 0.043 0.000 1.055 28 V CA 1.961 64.266 62.300 0.009 0.000 1.038 28 V CB -0.584 31.206 31.823 -0.054 0.000 0.651 28 V HN 0.693 nan 8.190 nan 0.000 0.450 29 G N -0.216 108.446 108.800 -0.230 0.000 2.489 29 G HA2 0.611 4.589 3.960 0.031 0.000 0.327 29 G HA3 0.611 4.589 3.960 0.031 0.000 0.327 29 G C -2.977 171.629 174.900 -0.490 0.000 1.189 29 G CA -1.338 43.411 45.100 -0.584 0.000 0.962 29 G HN 0.138 nan 8.290 nan 0.000 0.486 30 P HA 0.060 nan 4.420 nan 0.000 0.274 30 P C -0.207 177.204 177.300 0.186 0.000 1.237 30 P CA -0.664 62.154 63.100 -0.470 0.000 0.793 30 P CB 0.936 32.134 31.700 -0.837 0.000 0.977 31 N N 1.768 120.714 118.700 0.410 0.000 2.454 31 N HA -0.006 4.752 4.740 0.031 0.000 0.254 31 N C 0.502 176.108 175.510 0.161 0.000 1.228 31 N CA 0.072 53.261 53.050 0.232 0.000 0.900 31 N CB 0.331 38.886 38.487 0.114 0.000 1.089 31 N HN 0.334 nan 8.380 nan 0.000 0.449 32 L N 1.894 123.176 121.223 0.099 0.000 2.607 32 L HA 0.104 4.462 4.340 0.031 0.000 0.228 32 L C 0.607 177.456 176.870 -0.034 0.000 1.123 32 L CA -0.360 54.458 54.840 -0.037 0.000 0.890 32 L CB -0.574 41.402 42.059 -0.138 0.000 1.103 32 L HN 0.619 nan 8.230 nan 0.000 0.468 33 H N 0.839 119.887 119.070 -0.037 0.000 3.140 33 H HA 0.111 4.686 4.556 0.032 0.000 0.316 33 H C 1.323 176.640 175.328 -0.019 0.000 0.986 33 H CA 1.216 57.243 56.048 -0.036 0.000 1.397 33 H CB 0.546 30.295 29.762 -0.021 0.000 1.377 33 H HN 0.292 nan 8.280 nan 0.000 0.585 34 G N 4.111 112.796 108.800 -0.192 0.000 2.203 34 G HA2 -0.354 3.625 3.960 0.031 0.000 0.263 34 G HA3 -0.354 3.625 3.960 0.031 0.000 0.263 34 G C 1.197 176.073 174.900 -0.040 0.000 1.012 34 G CA 0.598 45.663 45.100 -0.059 0.000 0.749 34 G HN 0.641 nan 8.290 nan 0.000 0.512 35 I N -0.223 120.256 120.570 -0.151 0.000 2.286 35 I HA 0.186 4.374 4.170 0.031 0.000 0.248 35 I C 1.308 177.267 176.117 -0.264 0.000 1.115 35 I CA -0.121 61.015 61.300 -0.272 0.000 1.392 35 I CB -0.341 37.330 38.000 -0.549 0.000 1.065 35 I HN 0.185 nan 8.210 nan 0.000 0.418 36 F N 1.313 121.222 119.950 -0.068 0.000 2.543 36 F HA 0.392 4.935 4.527 0.027 0.000 0.375 36 F C 1.663 177.461 175.800 -0.004 0.000 1.075 36 F CA 0.884 58.869 58.000 -0.025 0.000 1.225 36 F CB 0.060 39.006 39.000 -0.091 0.000 1.099 36 F HN 0.260 nan 8.300 nan 0.000 0.561 37 G N 2.338 111.235 108.800 0.163 0.000 2.241 37 G HA2 -0.309 3.669 3.960 0.031 0.000 0.244 37 G HA3 -0.309 3.669 3.960 0.031 0.000 0.244 37 G C 0.572 175.456 174.900 -0.027 0.000 0.998 37 G CA 0.026 45.155 45.100 0.048 0.000 0.621 37 G HN 0.696 nan 8.290 nan 0.000 0.519 38 R N 0.545 121.067 120.500 0.038 0.000 2.560 38 R HA 0.573 4.932 4.340 0.031 0.000 0.270 38 R C 0.161 176.449 176.300 -0.021 0.000 1.074 38 R CA -0.482 55.650 56.100 0.053 0.000 1.140 38 R CB 0.296 30.663 30.300 0.111 0.000 1.073 38 R HN 0.447 nan 8.270 nan 0.000 0.527 39 H N -0.306 118.750 119.070 -0.023 0.000 2.488 39 H HA 0.145 4.718 4.556 0.029 0.000 0.347 39 H C -0.056 175.185 175.328 -0.145 0.000 1.174 39 H CA 0.174 56.108 56.048 -0.190 0.000 1.307 39 H CB 1.335 30.991 29.762 -0.177 0.000 1.517 39 H HN 0.690 nan 8.280 nan 0.000 0.554 40 S N 0.671 116.250 115.700 -0.202 0.000 2.572 40 S HA 0.295 4.783 4.470 0.031 0.000 0.279 40 S C 1.104 175.565 174.600 -0.231 0.000 1.341 40 S CA -0.193 57.988 58.200 -0.032 0.000 1.043 40 S CB 0.429 63.515 63.200 -0.190 0.000 0.887 40 S HN 1.183 nan 8.310 nan 0.000 0.516 41 G N 1.994 110.447 108.800 -0.578 0.000 2.272 41 G HA2 -0.183 3.796 3.960 0.031 0.000 0.280 41 G HA3 -0.183 3.796 3.960 0.031 0.000 0.280 41 G C 0.307 174.743 174.900 -0.773 0.000 1.067 41 G CA 0.319 44.516 45.100 -1.506 0.000 0.902 41 G HN 0.719 nan 8.290 nan 0.000 0.500 42 Q N -1.475 118.145 119.800 -0.301 0.000 2.164 42 Q HA 0.427 4.785 4.340 0.031 0.000 0.226 42 Q C 1.272 177.388 176.000 0.194 0.000 0.813 42 Q CA 0.541 56.347 55.803 0.005 0.000 0.978 42 Q CB 1.044 29.805 28.738 0.037 0.000 1.149 42 Q HN 1.054 nan 8.270 nan 0.000 0.489 43 A N 2.534 125.572 122.820 0.362 0.000 2.477 43 A HA 0.189 4.527 4.320 0.031 0.000 0.246 43 A C 0.411 178.210 177.584 0.357 0.000 1.078 43 A CA -0.170 52.077 52.037 0.349 0.000 0.770 43 A CB 0.034 19.239 19.000 0.343 0.000 1.011 43 A HN 0.254 nan 8.150 nan 0.000 0.494 44 E N 1.538 121.918 120.200 0.301 0.000 2.343 44 E HA 0.499 4.868 4.350 0.031 0.000 0.269 44 E C 0.718 177.525 176.600 0.345 0.000 1.047 44 E CA -0.340 56.216 56.400 0.261 0.000 0.874 44 E CB 0.681 30.486 29.700 0.176 0.000 1.033 44 E HN 1.624 nan 8.360 nan 0.000 0.409 45 G N 1.242 110.184 108.800 0.237 0.000 2.143 45 G HA2 -0.323 3.655 3.960 0.031 0.000 0.249 45 G HA3 -0.323 3.655 3.960 0.031 0.000 0.249 45 G C -0.679 174.351 174.900 0.216 0.000 0.981 45 G CA 0.542 45.781 45.100 0.231 0.000 0.665 45 G HN 0.609 nan 8.290 nan 0.000 0.528 46 Y N 0.877 121.107 120.300 -0.117 0.000 2.409 46 Y HA 0.656 5.224 4.550 0.031 0.000 0.343 46 Y C 0.177 175.904 175.900 -0.289 0.000 0.973 46 Y CA -0.749 57.090 58.100 -0.435 0.000 1.064 46 Y CB 2.184 40.010 38.460 -1.057 0.000 1.207 46 Y HN 0.321 nan 8.280 nan 0.000 0.452 47 S N 6.266 121.385 115.700 -0.969 0.000 2.464 47 S HA 0.399 4.888 4.470 0.031 0.000 0.313 47 S C -1.219 173.033 174.600 -0.579 0.000 1.078 47 S CA -0.301 57.561 58.200 -0.562 0.000 1.096 47 S CB -0.659 62.293 63.200 -0.415 0.000 1.032 47 S HN 0.564 nan 8.310 nan 0.000 0.498 48 Y N 2.427 122.702 120.300 -0.041 0.000 2.326 48 Y HA 0.348 4.917 4.550 0.032 0.000 0.324 48 Y C 1.643 177.580 175.900 0.062 0.000 1.291 48 Y CA -0.481 57.710 58.100 0.152 0.000 1.348 48 Y CB 0.711 39.284 38.460 0.189 0.000 1.294 48 Y HN 0.639 nan 8.280 nan 0.000 0.525 49 T N -2.286 112.445 114.554 0.295 0.000 2.868 49 T HA 0.052 4.420 4.350 0.031 0.000 0.292 49 T C 0.634 175.413 174.700 0.131 0.000 1.028 49 T CA -0.679 61.519 62.100 0.162 0.000 1.059 49 T CB 0.749 69.701 68.868 0.140 0.000 0.991 49 T HN 0.542 nan 8.240 nan 0.000 0.531 50 D N 1.228 121.673 120.400 0.075 0.000 2.104 50 D HA -0.108 4.550 4.640 0.031 0.000 0.194 50 D C 2.406 178.721 176.300 0.025 0.000 0.994 50 D CA 1.792 55.817 54.000 0.040 0.000 0.830 50 D CB -0.814 40.000 40.800 0.023 0.000 0.959 50 D HN 0.761 nan 8.370 nan 0.000 0.452 51 A N 1.034 123.875 122.820 0.036 0.000 1.884 51 A HA -0.219 4.120 4.320 0.031 0.000 0.219 51 A C 2.399 179.987 177.584 0.005 0.000 1.197 51 A CA 1.413 53.462 52.037 0.021 0.000 0.637 51 A CB -0.928 18.098 19.000 0.044 0.000 0.827 51 A HN 0.325 nan 8.150 nan 0.000 0.450 52 I N -0.573 120.024 120.570 0.046 0.000 2.315 52 I HA -0.202 3.987 4.170 0.031 0.000 0.248 52 I C 2.213 178.277 176.117 -0.089 0.000 1.117 52 I CA 1.172 62.481 61.300 0.014 0.000 1.404 52 I CB -0.088 37.993 38.000 0.134 0.000 1.071 52 I HN 0.384 nan 8.210 nan 0.000 0.419 53 I N 0.728 121.243 120.570 -0.091 0.000 2.179 53 I HA -0.314 3.874 4.170 0.031 0.000 0.242 53 I C 2.327 178.370 176.117 -0.122 0.000 1.088 53 I CA 1.439 62.655 61.300 -0.141 0.000 1.357 53 I CB -0.449 37.497 38.000 -0.090 0.000 1.051 53 I HN 0.158 nan 8.210 nan 0.000 0.409 54 K N 0.560 120.907 120.400 -0.089 0.000 2.217 54 K HA -0.170 4.168 4.320 0.031 0.000 0.202 54 K C 2.071 178.605 176.600 -0.110 0.000 1.051 54 K CA 0.737 56.972 56.287 -0.087 0.000 0.952 54 K CB -0.107 32.356 32.500 -0.061 0.000 0.736 54 K HN 0.041 nan 8.250 nan 0.000 0.453 55 K N 2.022 122.346 120.400 -0.126 0.000 2.097 55 K HA -0.179 4.160 4.320 0.031 0.000 0.206 55 K C 0.582 177.068 176.600 -0.191 0.000 1.049 55 K CA 1.111 57.295 56.287 -0.172 0.000 0.933 55 K CB -0.483 31.894 32.500 -0.204 0.000 0.717 55 K HN 0.244 nan 8.250 nan 0.000 0.442 56 N N 0.024 118.611 118.700 -0.188 0.000 2.716 56 N HA -0.182 4.576 4.740 0.031 0.000 0.250 56 N C -1.188 174.225 175.510 -0.161 0.000 1.033 56 N CA 0.256 53.205 53.050 -0.170 0.000 0.727 56 N CB -0.847 37.545 38.487 -0.158 0.000 0.950 56 N HN 0.032 nan 8.380 nan 0.000 0.541 57 V N 1.649 121.346 119.914 -0.361 0.000 2.655 57 V HA 0.050 4.188 4.120 0.031 0.000 0.300 57 V C 0.764 176.422 176.094 -0.726 0.000 1.044 57 V CA 0.006 61.968 62.300 -0.562 0.000 1.095 57 V CB 1.250 32.596 31.823 -0.795 0.000 0.952 57 V HN 0.292 nan 8.190 nan 0.000 0.485 58 L N 6.537 127.434 121.223 -0.544 0.000 2.257 58 L HA 0.430 4.788 4.340 0.031 0.000 0.290 58 L C -0.635 175.967 176.870 -0.446 0.000 1.044 58 L CA -0.022 54.461 54.840 -0.596 0.000 0.810 58 L CB 0.720 42.504 42.059 -0.459 0.000 1.193 58 L HN 0.630 nan 8.230 nan 0.000 0.425 59 W N 5.665 126.846 121.300 -0.198 0.000 2.546 59 W HA 0.293 4.973 4.660 0.033 0.000 0.323 59 W C -0.093 176.400 176.519 -0.043 0.000 1.272 59 W CA -0.643 56.598 57.345 -0.173 0.000 1.404 59 W CB 0.333 29.604 29.460 -0.315 0.000 1.411 59 W HN 0.617 nan 8.180 nan 0.000 0.480 60 D N -0.280 120.297 120.400 0.295 0.000 2.493 60 D HA 0.166 4.825 4.640 0.031 0.000 0.239 60 D C 0.837 177.312 176.300 0.292 0.000 1.049 60 D CA -0.812 53.354 54.000 0.277 0.000 1.008 60 D CB 0.743 41.611 40.800 0.115 0.000 1.398 60 D HN 0.500 nan 8.370 nan 0.000 0.513 61 E N 0.178 120.443 120.200 0.108 0.000 2.209 61 E HA -0.266 4.102 4.350 0.031 0.000 0.196 61 E C 0.839 177.402 176.600 -0.062 0.000 0.993 61 E CA 1.086 57.401 56.400 -0.141 0.000 0.819 61 E CB -0.373 28.955 29.700 -0.621 0.000 0.745 61 E HN 0.288 nan 8.360 nan 0.000 0.477 62 N N 0.770 119.496 118.700 0.043 0.000 2.135 62 N HA -0.093 4.665 4.740 0.031 0.000 0.186 62 N C 1.491 177.041 175.510 0.067 0.000 1.027 62 N CA 1.109 54.205 53.050 0.077 0.000 0.849 62 N CB -0.397 38.138 38.487 0.079 0.000 1.002 62 N HN 0.141 nan 8.380 nan 0.000 0.425 63 N N 0.606 119.359 118.700 0.088 0.000 2.106 63 N HA -0.087 4.672 4.740 0.031 0.000 0.188 63 N C 1.652 177.253 175.510 0.151 0.000 1.029 63 N CA 0.654 53.753 53.050 0.083 0.000 0.848 63 N CB -0.294 38.256 38.487 0.105 0.000 1.007 63 N HN 0.170 nan 8.380 nan 0.000 0.423 64 M N 0.269 120.033 119.600 0.274 0.000 2.149 64 M HA -0.058 4.441 4.480 0.031 0.000 0.261 64 M C 2.103 178.471 176.300 0.113 0.000 1.064 64 M CA 1.305 56.737 55.300 0.219 0.000 1.102 64 M CB -0.602 32.066 32.600 0.114 0.000 1.369 64 M HN -0.003 nan 8.290 nan 0.000 0.408 65 S N -0.445 115.294 115.700 0.065 0.000 2.356 65 S HA -0.174 4.315 4.470 0.031 0.000 0.223 65 S C 1.838 176.430 174.600 -0.012 0.000 1.032 65 S CA 1.797 60.024 58.200 0.045 0.000 1.005 65 S CB -0.273 62.977 63.200 0.084 0.000 0.867 65 S HN 0.630 nan 8.310 nan 0.000 0.449 66 E N -0.409 119.727 120.200 -0.106 0.000 2.072 66 E HA -0.095 4.274 4.350 0.031 0.000 0.191 66 E C 1.708 178.159 176.600 -0.248 0.000 0.985 66 E CA 1.116 57.382 56.400 -0.224 0.000 0.801 66 E CB -0.366 29.048 29.700 -0.477 0.000 0.750 66 E HN 0.655 nan 8.360 nan 0.000 0.452 67 Y N 0.874 120.908 120.300 -0.442 0.000 2.097 67 Y HA -0.217 4.348 4.550 0.026 0.000 0.282 67 Y C 1.758 177.651 175.900 -0.012 0.000 1.152 67 Y CA 1.644 59.658 58.100 -0.144 0.000 1.136 67 Y CB -0.443 38.099 38.460 0.137 0.000 0.975 67 Y HN 0.012 nan 8.280 nan 0.000 0.498 68 L N -0.916 120.252 121.223 -0.091 0.000 2.191 68 L HA -0.237 4.122 4.340 0.031 0.000 0.212 68 L C 2.208 179.014 176.870 -0.108 0.000 1.103 68 L CA 1.629 56.379 54.840 -0.150 0.000 0.769 68 L CB -0.943 41.086 42.059 -0.051 0.000 0.908 68 L HN 0.250 nan 8.230 nan 0.000 0.438 69 T N -0.770 113.747 114.554 -0.061 0.000 2.684 69 T HA -0.155 4.213 4.350 0.031 0.000 0.267 69 T C 1.053 175.734 174.700 -0.032 0.000 1.036 69 T CA 1.240 63.323 62.100 -0.029 0.000 1.148 69 T CB -0.096 68.769 68.868 -0.005 0.000 0.863 69 T HN 0.185 nan 8.240 nan 0.000 0.436 70 N N 0.751 119.431 118.700 -0.034 0.000 3.151 70 N HA 0.210 4.969 4.740 0.031 0.000 0.219 70 N C -3.236 172.286 175.510 0.020 0.000 1.434 70 N CA -0.945 52.100 53.050 -0.008 0.000 0.767 70 N CB 1.415 39.924 38.487 0.037 0.000 1.564 70 N HN -0.024 nan 8.380 nan 0.000 0.612 74 Y N 1.253 121.629 120.300 0.127 0.000 2.365 74 Y HA 0.434 4.992 4.550 0.013 0.000 0.293 74 Y C 0.056 176.054 175.900 0.163 0.000 1.119 74 Y CA 1.180 59.379 58.100 0.165 0.000 1.203 74 Y CB 0.603 39.226 38.460 0.272 0.000 1.026 74 Y HN 0.024 nan 8.280 nan 0.000 0.549 75 I N 2.085 122.751 120.570 0.160 0.000 2.796 75 I HA 0.278 4.467 4.170 0.031 0.000 0.279 75 I C -2.695 173.483 176.117 0.102 0.000 1.289 75 I CA -2.023 59.316 61.300 0.064 0.000 1.021 75 I CB 1.165 39.258 38.000 0.155 0.000 1.414 75 I HN -0.118 nan 8.210 nan 0.000 0.562 76 P HA 0.141 nan 4.420 nan 0.000 0.263 76 P C 1.068 178.399 177.300 0.052 0.000 1.195 76 P CA 0.836 63.967 63.100 0.051 0.000 0.762 76 P CB 0.775 32.490 31.700 0.025 0.000 0.799 77 G N 1.494 110.333 108.800 0.065 0.000 2.259 77 G HA2 -0.224 3.755 3.960 0.031 0.000 0.217 77 G HA3 -0.224 3.755 3.960 0.031 0.000 0.217 77 G C 0.547 175.503 174.900 0.094 0.000 1.001 77 G CA 0.090 45.228 45.100 0.064 0.000 0.627 77 G HN 0.764 nan 8.290 nan 0.000 0.501 78 T N 1.254 115.888 114.554 0.133 0.000 2.937 78 T HA 0.381 4.749 4.350 0.031 0.000 0.316 78 T C 1.664 176.455 174.700 0.152 0.000 1.079 78 T CA 1.243 63.454 62.100 0.185 0.000 1.131 78 T CB 0.542 69.587 68.868 0.294 0.000 1.000 78 T HN 0.630 nan 8.240 nan 0.000 0.549 79 K N 4.359 124.853 120.400 0.156 0.000 2.374 79 K HA 0.161 4.499 4.320 0.031 0.000 0.196 79 K C 0.886 177.552 176.600 0.111 0.000 1.023 79 K CA -0.231 56.124 56.287 0.112 0.000 1.103 79 K CB -0.012 32.545 32.500 0.095 0.000 0.848 79 K HN 0.614 nan 8.250 nan 0.000 0.528 80 M N 2.294 121.989 119.600 0.158 0.000 2.307 80 M HA 0.101 4.600 4.480 0.031 0.000 0.346 80 M C -0.406 175.931 176.300 0.062 0.000 1.552 80 M CA 0.144 55.519 55.300 0.126 0.000 1.116 80 M CB 0.736 33.455 32.600 0.198 0.000 1.889 80 M HN 0.244 nan 8.290 nan 0.000 0.460 81 A N 4.794 127.632 122.820 0.030 0.000 3.157 81 A HA 0.417 4.755 4.320 0.031 0.000 0.276 81 A C -0.138 177.438 177.584 -0.013 0.000 1.524 81 A CA -0.322 51.720 52.037 0.009 0.000 1.236 81 A CB -0.132 18.872 19.000 0.007 0.000 1.173 81 A HN 0.752 nan 8.150 nan 0.000 0.595 82 S N 0.082 115.766 115.700 -0.027 0.000 2.521 82 S HA 0.553 5.041 4.470 0.031 0.000 0.295 82 S C 1.161 175.730 174.600 -0.053 0.000 1.098 82 S CA 0.166 58.336 58.200 -0.050 0.000 0.999 82 S CB 1.363 64.517 63.200 -0.077 0.000 1.034 82 S HN 0.745 nan 8.310 nan 0.000 0.483 83 G N 2.100 110.874 108.800 -0.042 0.000 2.650 83 G HA2 0.465 4.444 3.960 0.031 0.000 0.214 83 G HA3 0.465 4.444 3.960 0.031 0.000 0.214 83 G C 0.914 175.788 174.900 -0.043 0.000 1.136 83 G CA 0.281 45.361 45.100 -0.033 0.000 0.789 83 G HN 1.593 nan 8.290 nan 0.000 0.536 84 G N -1.035 107.726 108.800 -0.065 0.000 2.663 84 G HA2 -0.102 3.876 3.960 0.031 0.000 0.686 84 G HA3 -0.102 3.876 3.960 0.031 0.000 0.686 84 G C -0.717 174.155 174.900 -0.045 0.000 1.288 84 G CA -0.726 44.330 45.100 -0.072 0.000 0.836 84 G HN 0.519 nan 8.290 nan 0.000 0.584 85 L N 0.903 122.102 121.223 -0.039 0.000 2.283 85 L HA 0.378 4.737 4.340 0.031 0.000 0.281 85 L C 1.114 177.982 176.870 -0.004 0.000 1.033 85 L CA -0.904 53.926 54.840 -0.016 0.000 0.848 85 L CB 1.436 43.489 42.059 -0.009 0.000 1.226 85 L HN 0.557 nan 8.230 nan 0.000 0.429 86 K N 1.399 121.798 120.400 -0.001 0.000 2.167 86 K HA 0.044 4.383 4.320 0.031 0.000 0.203 86 K C 0.214 176.821 176.600 0.012 0.000 1.052 86 K CA 0.927 57.217 56.287 0.005 0.000 0.956 86 K CB 0.021 32.524 32.500 0.004 0.000 0.735 86 K HN 0.284 nan 8.250 nan 0.000 0.451 87 K N 1.113 121.521 120.400 0.014 0.000 2.258 87 K HA 0.054 4.392 4.320 0.031 0.000 0.284 87 K C 0.844 177.462 176.600 0.029 0.000 1.051 87 K CA -0.065 56.233 56.287 0.018 0.000 0.923 87 K CB 1.280 33.788 32.500 0.014 0.000 1.046 87 K HN 0.079 nan 8.250 nan 0.000 0.474 88 E N 3.980 124.198 120.200 0.031 0.000 2.118 88 E HA -0.288 4.081 4.350 0.031 0.000 0.195 88 E C 1.127 177.754 176.600 0.046 0.000 0.992 88 E CA 1.694 58.121 56.400 0.045 0.000 0.804 88 E CB 0.228 29.949 29.700 0.034 0.000 0.741 88 E HN 0.563 nan 8.360 nan 0.000 0.458 89 K N 0.253 120.669 120.400 0.027 0.000 2.097 89 K HA -0.175 4.164 4.320 0.031 0.000 0.206 89 K C 1.657 178.283 176.600 0.043 0.000 1.049 89 K CA 1.790 58.090 56.287 0.022 0.000 0.933 89 K CB -0.089 32.416 32.500 0.010 0.000 0.717 89 K HN 0.034 nan 8.250 nan 0.000 0.442 90 D N 0.920 121.347 120.400 0.045 0.000 2.117 90 D HA -0.065 4.594 4.640 0.031 0.000 0.198 90 D C 2.108 178.458 176.300 0.083 0.000 0.982 90 D CA 0.908 54.939 54.000 0.052 0.000 0.828 90 D CB -0.076 40.744 40.800 0.033 0.000 0.967 90 D HN 0.258 nan 8.370 nan 0.000 0.464 91 R N 0.570 121.124 120.500 0.090 0.000 2.081 91 R HA -0.079 4.279 4.340 0.031 0.000 0.235 91 R C 1.942 178.370 176.300 0.213 0.000 1.131 91 R CA 0.879 57.053 56.100 0.124 0.000 0.960 91 R CB -0.183 30.183 30.300 0.110 0.000 0.856 91 R HN 0.173 nan 8.270 nan 0.000 0.436 92 N N 0.842 119.675 118.700 0.222 0.000 2.084 92 N HA -0.145 4.614 4.740 0.031 0.000 0.190 92 N C 1.315 177.013 175.510 0.313 0.000 1.030 92 N CA 1.381 54.629 53.050 0.328 0.000 0.849 92 N CB -0.458 38.061 38.487 0.054 0.000 1.012 92 N HN 0.178 nan 8.380 nan 0.000 0.423 93 D N 0.743 121.248 120.400 0.175 0.000 2.097 93 D HA -0.116 4.542 4.640 0.031 0.000 0.195 93 D C 2.104 178.527 176.300 0.205 0.000 0.989 93 D CA 0.444 54.536 54.000 0.154 0.000 0.827 93 D CB -0.443 40.412 40.800 0.092 0.000 0.966 93 D HN 0.118 nan 8.370 nan 0.000 0.456 94 L N 0.957 122.296 121.223 0.193 0.000 1.994 94 L HA -0.116 4.242 4.340 0.031 0.000 0.208 94 L C 2.204 179.223 176.870 0.248 0.000 1.071 94 L CA 1.399 56.380 54.840 0.234 0.000 0.745 94 L CB -0.526 41.645 42.059 0.187 0.000 0.892 94 L HN -0.020 nan 8.230 nan 0.000 0.431 95 I N -0.930 119.749 120.570 0.182 0.000 2.335 95 I HA -0.314 3.875 4.170 0.031 0.000 0.251 95 I C 2.157 178.265 176.117 -0.014 0.000 1.129 95 I CA 1.601 62.924 61.300 0.039 0.000 1.402 95 I CB -0.739 37.132 38.000 -0.216 0.000 1.069 95 I HN 0.324 nan 8.210 nan 0.000 0.424 96 T N -0.151 114.523 114.554 0.200 0.000 2.737 96 T HA -0.237 4.131 4.350 0.031 0.000 0.265 96 T C 1.778 176.520 174.700 0.071 0.000 1.038 96 T CA 1.501 63.717 62.100 0.193 0.000 1.144 96 T CB -0.432 68.588 68.868 0.253 0.000 0.866 96 T HN 0.369 nan 8.240 nan 0.000 0.434 97 Y N 1.708 122.024 120.300 0.027 0.000 2.145 97 Y HA -0.013 4.555 4.550 0.030 0.000 0.286 97 Y C 2.006 177.869 175.900 -0.061 0.000 1.145 97 Y CA 0.958 59.048 58.100 -0.015 0.000 1.148 97 Y CB -0.604 37.862 38.460 0.010 0.000 0.981 97 Y HN 0.109 nan 8.280 nan 0.000 0.507 98 L N 0.656 121.765 121.223 -0.189 0.000 2.046 98 L HA -0.233 4.125 4.340 0.031 0.000 0.208 98 L C 2.659 179.439 176.870 -0.150 0.000 1.077 98 L CA 1.996 56.711 54.840 -0.208 0.000 0.747 98 L CB -0.676 41.450 42.059 0.112 0.000 0.896 98 L HN 0.256 nan 8.230 nan 0.000 0.432 99 K N 0.944 121.149 120.400 -0.326 0.000 2.044 99 K HA -0.288 4.050 4.320 0.031 0.000 0.210 99 K C 2.211 178.588 176.600 -0.372 0.000 1.049 99 K CA 1.972 57.872 56.287 -0.646 0.000 0.927 99 K CB -0.144 31.973 32.500 -0.639 0.000 0.713 99 K HN 0.161 nan 8.250 nan 0.000 0.443 100 K N -0.121 120.090 120.400 -0.314 0.000 2.062 100 K HA -0.049 4.289 4.320 0.031 0.000 0.205 100 K C 1.977 178.393 176.600 -0.306 0.000 1.051 100 K CA 1.106 57.238 56.287 -0.258 0.000 0.941 100 K CB -0.123 32.266 32.500 -0.185 0.000 0.719 100 K HN 0.268 nan 8.250 nan 0.000 0.440 101 A N 0.579 123.102 122.820 -0.494 0.000 2.021 101 A HA 0.149 4.488 4.320 0.031 0.000 0.216 101 A C 1.969 179.342 177.584 -0.353 0.000 1.163 101 A CA 1.080 52.844 52.037 -0.454 0.000 0.676 101 A CB -0.196 18.290 19.000 -0.858 0.000 0.818 101 A HN 0.402 nan 8.150 nan 0.000 0.453 102 A N -0.587 121.996 122.820 -0.396 0.000 2.251 102 A HA 0.317 4.656 4.320 0.031 0.000 0.209 102 A C 0.897 178.004 177.584 -0.796 0.000 1.187 102 A CA 0.486 52.194 52.037 -0.547 0.000 0.823 102 A CB -0.196 18.653 19.000 -0.252 0.000 0.846 102 A HN 0.452 nan 8.150 nan 0.000 0.486 103 E N 0.000 119.929 120.200 -0.452 0.000 2.725 103 E HA 0.000 4.369 4.350 0.031 0.000 0.291 103 E CA 0.000 56.244 56.400 -0.260 0.000 0.976 103 E CB 0.000 29.616 29.700 -0.139 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440