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 2win_1_M DATA FIRST_RESID 2 DATA SEQUENCE TSLPTSNEYQ NEKLANELKS LLDELNVNEL ATGSLNTYYK RTIKISGQKA DATA SEQUENCE MYALKSKDFK KMSEAKYQLQ KIYNEIDEAL KSKY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.103 62.100 0.004 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 S N 1.827 117.534 115.700 0.010 0.000 3.214 3 S HA 0.780 5.251 4.470 0.000 0.000 0.182 3 S C -0.127 174.485 174.600 0.020 0.000 0.728 3 S CA -0.418 57.791 58.200 0.014 0.000 0.814 3 S CB -0.063 63.146 63.200 0.014 0.000 0.859 3 S HN 0.849 nan 8.310 nan 0.000 0.647 4 L N 1.277 122.515 121.223 0.025 0.000 2.568 4 L HA 0.616 4.956 4.340 0.000 0.000 0.257 4 L C -2.689 174.206 176.870 0.042 0.000 1.024 4 L CA -1.984 52.879 54.840 0.039 0.000 0.854 4 L CB 1.439 43.527 42.059 0.049 0.000 1.460 4 L HN 0.251 nan 8.230 nan 0.000 0.409 5 P HA 0.471 nan 4.420 nan 0.000 0.288 5 P C -0.602 176.742 177.300 0.074 0.000 1.291 5 P CA -0.379 62.761 63.100 0.067 0.000 0.766 5 P CB 0.489 32.248 31.700 0.099 0.000 1.242 6 T N -5.073 109.526 114.554 0.075 0.000 2.550 6 T HA 0.307 4.657 4.350 0.000 0.000 0.256 6 T C 1.286 176.027 174.700 0.067 0.000 0.866 6 T CA 0.243 62.378 62.100 0.058 0.000 1.163 6 T CB -0.155 68.734 68.868 0.036 0.000 1.460 6 T HN 0.325 nan 8.240 nan 0.000 0.498 7 S N 1.741 117.465 115.700 0.040 0.000 2.398 7 S HA -0.176 4.295 4.470 0.000 0.000 0.220 7 S C 1.497 176.122 174.600 0.042 0.000 1.038 7 S CA 1.401 59.617 58.200 0.028 0.000 1.080 7 S CB -1.341 61.862 63.200 0.006 0.000 1.039 7 S HN 0.685 nan 8.310 nan 0.000 0.419 8 N N 1.201 119.922 118.700 0.034 0.000 2.449 8 N HA 0.108 4.848 4.740 0.000 0.000 0.191 8 N C 1.322 176.883 175.510 0.085 0.000 1.161 8 N CA 0.438 53.515 53.050 0.045 0.000 0.863 8 N CB 0.088 38.587 38.487 0.019 0.000 0.980 8 N HN 0.599 nan 8.380 nan 0.000 0.458 9 E N -0.519 119.735 120.200 0.091 0.000 2.230 9 E HA -0.045 4.305 4.350 0.000 0.000 0.192 9 E C 1.377 178.040 176.600 0.104 0.000 0.987 9 E CA 0.681 57.130 56.400 0.081 0.000 0.841 9 E CB 0.115 29.853 29.700 0.063 0.000 0.783 9 E HN 0.407 nan 8.360 nan 0.000 0.481 10 Y N -0.043 120.285 120.300 0.047 0.000 2.259 10 Y HA -0.020 4.531 4.550 0.000 0.000 0.285 10 Y C 2.022 177.974 175.900 0.088 0.000 1.130 10 Y CA 0.688 58.820 58.100 0.053 0.000 1.144 10 Y CB 0.069 38.554 38.460 0.043 0.000 1.093 10 Y HN -0.080 nan 8.280 nan 0.000 0.507 11 Q N 0.596 120.671 119.800 0.457 0.000 2.197 11 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 11 Q C 1.844 178.109 176.000 0.442 0.000 0.984 11 Q CA 1.774 57.840 55.803 0.440 0.000 0.869 11 Q CB -0.347 28.617 28.738 0.377 0.000 0.906 11 Q HN 0.370 nan 8.270 nan 0.000 0.426 12 N N 0.103 119.022 118.700 0.364 0.000 2.396 12 N HA -0.159 4.581 4.740 0.000 0.000 0.180 12 N C 1.419 176.996 175.510 0.111 0.000 1.028 12 N CA 0.872 54.110 53.050 0.314 0.000 0.893 12 N CB 0.223 38.863 38.487 0.256 0.000 0.967 12 N HN 0.426 nan 8.380 nan 0.000 0.440 13 E N 0.606 120.843 120.200 0.062 0.000 2.102 13 E HA -0.106 4.244 4.350 0.000 0.000 0.190 13 E C 1.905 178.475 176.600 -0.050 0.000 0.971 13 E CA 0.416 56.797 56.400 -0.031 0.000 0.821 13 E CB 0.073 29.709 29.700 -0.106 0.000 0.777 13 E HN 0.208 nan 8.360 nan 0.000 0.460 14 K N 0.644 121.036 120.400 -0.014 0.000 2.032 14 K HA -0.196 4.124 4.320 0.000 0.000 0.209 14 K C 2.250 178.839 176.600 -0.018 0.000 1.048 14 K CA 1.416 57.712 56.287 0.015 0.000 0.927 14 K CB -0.252 32.355 32.500 0.178 0.000 0.712 14 K HN 0.162 nan 8.250 nan 0.000 0.441 15 L N 1.080 122.274 121.223 -0.048 0.000 2.079 15 L HA -0.074 4.266 4.340 0.000 0.000 0.210 15 L C 2.209 178.994 176.870 -0.141 0.000 1.081 15 L CA 2.061 56.803 54.840 -0.163 0.000 0.752 15 L CB -0.801 41.018 42.059 -0.401 0.000 0.896 15 L HN 0.312 nan 8.230 nan 0.000 0.433 16 A N -0.448 122.312 122.820 -0.101 0.000 1.902 16 A HA -0.196 4.125 4.320 0.000 0.000 0.217 16 A C 2.060 179.604 177.584 -0.067 0.000 1.181 16 A CA 1.751 53.740 52.037 -0.080 0.000 0.623 16 A CB -0.707 18.259 19.000 -0.057 0.000 0.818 16 A HN 0.585 nan 8.150 nan 0.000 0.443 17 N N 0.200 118.864 118.700 -0.060 0.000 2.142 17 N HA -0.127 4.613 4.740 0.000 0.000 0.186 17 N C 1.601 177.082 175.510 -0.048 0.000 1.023 17 N CA 1.608 54.628 53.050 -0.050 0.000 0.852 17 N CB -0.511 37.947 38.487 -0.049 0.000 0.998 17 N HN 0.672 nan 8.380 nan 0.000 0.424 18 E N 0.241 120.407 120.200 -0.057 0.000 2.110 18 E HA -0.139 4.211 4.350 0.000 0.000 0.193 18 E C 1.742 178.300 176.600 -0.069 0.000 0.988 18 E CA 0.508 56.871 56.400 -0.063 0.000 0.804 18 E CB -0.091 29.560 29.700 -0.082 0.000 0.745 18 E HN 0.135 nan 8.360 nan 0.000 0.458 19 L N 1.246 122.420 121.223 -0.083 0.000 2.156 19 L HA -0.101 4.239 4.340 0.000 0.000 0.208 19 L C 2.063 178.914 176.870 -0.033 0.000 1.095 19 L CA 1.637 56.435 54.840 -0.071 0.000 0.770 19 L CB -0.124 41.883 42.059 -0.088 0.000 0.914 19 L HN -0.150 nan 8.230 nan 0.000 0.439 20 K N -0.687 119.693 120.400 -0.034 0.000 2.103 20 K HA -0.024 4.296 4.320 0.000 0.000 0.204 20 K C 2.045 178.638 176.600 -0.011 0.000 1.052 20 K CA 1.634 57.909 56.287 -0.020 0.000 0.945 20 K CB -0.372 32.112 32.500 -0.027 0.000 0.722 20 K HN 0.340 nan 8.250 nan 0.000 0.443 21 S N 0.800 116.490 115.700 -0.017 0.000 2.383 21 S HA -0.098 4.372 4.470 0.000 0.000 0.229 21 S C 1.728 176.324 174.600 -0.006 0.000 1.030 21 S CA 1.449 59.639 58.200 -0.017 0.000 1.002 21 S CB -0.313 62.874 63.200 -0.023 0.000 0.829 21 S HN 0.268 nan 8.310 nan 0.000 0.467 22 L N 0.633 121.876 121.223 0.033 0.000 2.131 22 L HA 0.037 4.377 4.340 0.000 0.000 0.206 22 L C 2.141 179.096 176.870 0.142 0.000 1.087 22 L CA 0.762 55.678 54.840 0.126 0.000 0.767 22 L CB -0.518 41.697 42.059 0.261 0.000 0.917 22 L HN 0.260 nan 8.230 nan 0.000 0.441 23 L N -0.343 120.931 121.223 0.084 0.000 2.201 23 L HA -0.182 4.159 4.340 0.000 0.000 0.212 23 L C 2.136 179.030 176.870 0.040 0.000 1.105 23 L CA 0.770 55.652 54.840 0.070 0.000 0.775 23 L CB -0.481 41.598 42.059 0.033 0.000 0.913 23 L HN 0.271 nan 8.230 nan 0.000 0.440 24 D N 0.548 120.955 120.400 0.011 0.000 2.097 24 D HA -0.181 4.459 4.640 0.000 0.000 0.195 24 D C 1.479 177.767 176.300 -0.021 0.000 0.989 24 D CA 1.334 55.329 54.000 -0.008 0.000 0.827 24 D CB -0.045 40.743 40.800 -0.020 0.000 0.966 24 D HN 0.551 nan 8.370 nan 0.000 0.456 25 E N 0.503 120.673 120.200 -0.051 0.000 2.335 25 E HA 0.055 4.405 4.350 0.000 0.000 0.191 25 E C 1.533 178.079 176.600 -0.090 0.000 1.077 25 E CA -0.209 56.132 56.400 -0.100 0.000 1.010 25 E CB 0.094 29.686 29.700 -0.179 0.000 1.141 25 E HN 0.090 nan 8.360 nan 0.000 0.452 26 L N 1.745 122.982 121.223 0.023 0.000 2.023 26 L HA -0.105 4.235 4.340 0.000 0.000 0.205 26 L C 1.967 178.882 176.870 0.075 0.000 1.073 26 L CA 2.030 56.946 54.840 0.125 0.000 0.745 26 L CB -0.799 41.339 42.059 0.131 0.000 0.900 26 L HN 0.179 nan 8.230 nan 0.000 0.435 27 N N -0.602 118.118 118.700 0.034 0.000 2.205 27 N HA -0.171 4.569 4.740 0.000 0.000 0.186 27 N C 1.660 177.175 175.510 0.009 0.000 1.015 27 N CA 1.662 54.725 53.050 0.022 0.000 0.862 27 N CB -0.264 38.228 38.487 0.010 0.000 0.986 27 N HN 0.297 nan 8.380 nan 0.000 0.429 28 V N 0.822 120.727 119.914 -0.014 0.000 2.261 28 V HA -0.180 3.940 4.120 0.000 0.000 0.246 28 V C 2.145 178.223 176.094 -0.026 0.000 1.047 28 V CA 1.669 63.948 62.300 -0.035 0.000 1.015 28 V CB -0.571 31.208 31.823 -0.074 0.000 0.642 28 V HN 0.446 nan 8.190 nan 0.000 0.446 29 N N -0.235 118.452 118.700 -0.021 0.000 2.216 29 N HA -0.165 4.575 4.740 0.000 0.000 0.183 29 N C 1.956 177.514 175.510 0.079 0.000 1.017 29 N CA 1.355 54.428 53.050 0.038 0.000 0.861 29 N CB -0.100 38.467 38.487 0.133 0.000 0.986 29 N HN 0.647 nan 8.380 nan 0.000 0.428 30 E N 0.767 121.019 120.200 0.086 0.000 2.110 30 E HA -0.156 4.194 4.350 0.000 0.000 0.193 30 E C 1.783 178.407 176.600 0.040 0.000 0.988 30 E CA 0.692 57.132 56.400 0.066 0.000 0.804 30 E CB 0.039 29.774 29.700 0.057 0.000 0.745 30 E HN 0.086 nan 8.360 nan 0.000 0.458 31 L N 0.087 121.326 121.223 0.026 0.000 2.418 31 L HA 0.153 4.493 4.340 0.000 0.000 0.218 31 L C 1.898 178.774 176.870 0.010 0.000 1.125 31 L CA 1.235 56.084 54.840 0.015 0.000 0.835 31 L CB -0.043 42.021 42.059 0.007 0.000 0.953 31 L HN 0.150 nan 8.230 nan 0.000 0.454 32 A N -1.570 121.255 122.820 0.008 0.000 2.167 32 A HA -0.051 4.269 4.320 0.000 0.000 0.214 32 A C 2.034 179.612 177.584 -0.011 0.000 1.151 32 A CA 1.194 53.227 52.037 -0.007 0.000 0.735 32 A CB -0.895 18.096 19.000 -0.016 0.000 0.802 32 A HN 0.525 nan 8.150 nan 0.000 0.467 33 T N -4.060 110.501 114.554 0.011 0.000 3.107 33 T HA 0.214 4.564 4.350 0.000 0.000 0.249 33 T C 1.617 176.336 174.700 0.032 0.000 1.096 33 T CA 0.842 62.956 62.100 0.023 0.000 1.012 33 T CB 0.075 68.986 68.868 0.073 0.000 0.977 33 T HN 0.264 nan 8.240 nan 0.000 0.527 34 G N 2.016 110.829 108.800 0.021 0.000 2.448 34 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 34 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 34 G C 1.749 176.662 174.900 0.022 0.000 1.127 34 G CA 1.049 46.162 45.100 0.022 0.000 0.766 34 G HN 0.719 nan 8.290 nan 0.000 0.552 35 S N -0.890 114.818 115.700 0.014 0.000 2.502 35 S HA 0.380 4.850 4.470 0.000 0.000 0.215 35 S C 1.101 175.711 174.600 0.018 0.000 1.009 35 S CA -0.495 57.713 58.200 0.014 0.000 0.908 35 S CB 0.081 63.284 63.200 0.005 0.000 0.801 35 S HN 0.188 nan 8.310 nan 0.000 0.505 36 L N 1.594 122.823 121.223 0.010 0.000 2.505 36 L HA 0.359 4.699 4.340 0.000 0.000 0.226 36 L C 0.868 177.815 176.870 0.127 0.000 1.211 36 L CA -0.870 53.983 54.840 0.021 0.000 0.828 36 L CB -0.034 41.962 42.059 -0.105 0.000 1.331 36 L HN 0.140 nan 8.230 nan 0.000 0.513 37 N N -0.508 118.349 118.700 0.262 0.000 2.294 37 N HA 0.018 4.758 4.740 0.000 0.000 0.248 37 N C 0.976 176.632 175.510 0.244 0.000 1.300 37 N CA 0.482 53.689 53.050 0.262 0.000 0.925 37 N CB 0.674 39.342 38.487 0.301 0.000 1.188 37 N HN 0.662 nan 8.380 nan 0.000 0.512 38 T N -2.560 112.093 114.554 0.165 0.000 2.951 38 T HA -0.155 4.195 4.350 0.000 0.000 0.268 38 T C 1.859 176.620 174.700 0.101 0.000 1.073 38 T CA 0.926 63.093 62.100 0.112 0.000 1.134 38 T CB -0.588 68.326 68.868 0.076 0.000 0.884 38 T HN 0.543 nan 8.240 nan 0.000 0.479 39 Y N 1.731 122.019 120.300 -0.021 0.000 2.097 39 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 39 Y C 2.031 177.838 175.900 -0.154 0.000 1.152 39 Y CA 1.174 59.185 58.100 -0.149 0.000 1.136 39 Y CB -0.800 37.472 38.460 -0.313 0.000 0.975 39 Y HN 0.237 nan 8.280 nan 0.000 0.498 40 Y N 0.565 120.807 120.300 -0.097 0.000 2.224 40 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 40 Y C 2.639 178.448 175.900 -0.151 0.000 1.146 40 Y CA 1.922 59.912 58.100 -0.185 0.000 1.182 40 Y CB -0.579 37.890 38.460 0.014 0.000 0.983 40 Y HN 0.120 nan 8.280 nan 0.000 0.524 41 K N 0.896 121.343 120.400 0.078 0.000 2.148 41 K HA -0.187 4.133 4.320 0.000 0.000 0.204 41 K C 2.299 178.879 176.600 -0.032 0.000 1.050 41 K CA 1.230 57.536 56.287 0.032 0.000 0.942 41 K CB -0.029 32.501 32.500 0.050 0.000 0.724 41 K HN 0.243 nan 8.250 nan 0.000 0.446 42 R N -0.385 120.064 120.500 -0.084 0.000 2.100 42 R HA -0.011 4.329 4.340 0.000 0.000 0.220 42 R C 1.480 177.685 176.300 -0.158 0.000 1.091 42 R CA 1.670 57.710 56.100 -0.101 0.000 0.986 42 R CB -0.123 30.127 30.300 -0.083 0.000 0.888 42 R HN 0.081 nan 8.270 nan 0.000 0.444 43 T N 0.944 115.327 114.554 -0.286 0.000 2.942 43 T HA -0.008 4.342 4.350 0.000 0.000 0.265 43 T C 1.673 176.266 174.700 -0.180 0.000 1.062 43 T CA 1.093 63.013 62.100 -0.301 0.000 1.139 43 T CB -0.029 68.507 68.868 -0.553 0.000 0.883 43 T HN 0.243 nan 8.240 nan 0.000 0.468 44 I N 0.388 120.880 120.570 -0.130 0.000 2.584 44 I HA -0.016 4.154 4.170 0.000 0.000 0.255 44 I C 2.028 178.113 176.117 -0.053 0.000 1.145 44 I CA 1.076 62.330 61.300 -0.077 0.000 1.462 44 I CB 0.037 38.033 38.000 -0.007 0.000 1.102 44 I HN 0.098 nan 8.210 nan 0.000 0.433 45 K N 0.448 120.821 120.400 -0.045 0.000 2.288 45 K HA -0.026 4.294 4.320 0.000 0.000 0.201 45 K C 1.852 178.429 176.600 -0.038 0.000 1.048 45 K CA 1.098 57.368 56.287 -0.029 0.000 0.956 45 K CB 0.150 32.637 32.500 -0.022 0.000 0.746 45 K HN 0.396 nan 8.250 nan 0.000 0.461 46 I N -0.304 120.232 120.570 -0.057 0.000 2.429 46 I HA -0.147 4.023 4.170 0.000 0.000 0.247 46 I C 2.352 178.434 176.117 -0.058 0.000 1.099 46 I CA 0.621 61.887 61.300 -0.056 0.000 1.422 46 I CB -0.100 37.861 38.000 -0.064 0.000 1.112 46 I HN 0.018 nan 8.210 nan 0.000 0.430 47 S N 0.818 116.471 115.700 -0.078 0.000 2.507 47 S HA -0.040 4.430 4.470 0.000 0.000 0.235 47 S C 1.900 176.453 174.600 -0.078 0.000 0.988 47 S CA 1.120 59.268 58.200 -0.087 0.000 0.944 47 S CB -0.441 62.681 63.200 -0.130 0.000 0.762 47 S HN 0.534 nan 8.310 nan 0.000 0.526 48 G N 0.671 109.438 108.800 -0.055 0.000 2.404 48 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 48 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 48 G C 1.407 176.305 174.900 -0.003 0.000 1.189 48 G CA 0.454 45.539 45.100 -0.025 0.000 0.789 48 G HN 0.562 nan 8.290 nan 0.000 0.533 49 Q N 0.036 119.835 119.800 -0.002 0.000 2.084 49 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 49 Q C 2.457 178.483 176.000 0.043 0.000 0.978 49 Q CA 1.293 57.109 55.803 0.020 0.000 0.844 49 Q CB -0.197 28.542 28.738 0.001 0.000 0.898 49 Q HN 0.466 nan 8.270 nan 0.000 0.426 50 K N 0.473 120.881 120.400 0.013 0.000 2.160 50 K HA -0.177 4.143 4.320 0.000 0.000 0.206 50 K C 1.861 178.493 176.600 0.054 0.000 1.047 50 K CA 1.190 57.495 56.287 0.030 0.000 0.930 50 K CB -0.047 32.451 32.500 -0.004 0.000 0.720 50 K HN 0.187 nan 8.250 nan 0.000 0.450 51 A N 0.429 123.262 122.820 0.023 0.000 1.975 51 A HA -0.021 4.299 4.320 0.000 0.000 0.215 51 A C 1.976 179.577 177.584 0.027 0.000 1.170 51 A CA 0.836 52.879 52.037 0.010 0.000 0.656 51 A CB -0.212 18.779 19.000 -0.015 0.000 0.821 51 A HN 0.254 nan 8.150 nan 0.000 0.449 52 M N -2.298 117.331 119.600 0.048 0.000 2.098 52 M HA -0.047 4.433 4.480 0.000 0.000 0.262 52 M C 2.267 178.606 176.300 0.065 0.000 1.072 52 M CA 1.686 57.014 55.300 0.047 0.000 1.133 52 M CB -0.553 32.077 32.600 0.051 0.000 1.344 52 M HN 0.547 nan 8.290 nan 0.000 0.414 53 Y N 1.218 121.511 120.300 -0.012 0.000 2.256 53 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 53 Y C 2.348 178.243 175.900 -0.008 0.000 1.155 53 Y CA 1.597 59.692 58.100 -0.008 0.000 1.203 53 Y CB -0.197 38.259 38.460 -0.007 0.000 0.980 53 Y HN 0.184 nan 8.280 nan 0.000 0.530 54 A N -0.423 122.455 122.820 0.097 0.000 1.968 54 A HA -0.108 4.212 4.320 0.000 0.000 0.217 54 A C 2.072 179.622 177.584 -0.057 0.000 1.169 54 A CA 1.399 53.449 52.037 0.023 0.000 0.638 54 A CB -0.949 18.082 19.000 0.051 0.000 0.812 54 A HN 0.519 nan 8.150 nan 0.000 0.446 55 L N 0.824 122.016 121.223 -0.052 0.000 2.005 55 L HA -0.152 4.188 4.340 0.000 0.000 0.207 55 L C 2.487 179.307 176.870 -0.084 0.000 1.072 55 L CA 2.784 57.588 54.840 -0.060 0.000 0.744 55 L CB -0.603 41.432 42.059 -0.040 0.000 0.895 55 L HN 0.558 nan 8.230 nan 0.000 0.433 56 K N -0.904 119.427 120.400 -0.114 0.000 2.147 56 K HA -0.111 4.209 4.320 0.000 0.000 0.205 56 K C 1.847 178.352 176.600 -0.159 0.000 1.049 56 K CA 1.579 57.789 56.287 -0.128 0.000 0.936 56 K CB -0.762 31.654 32.500 -0.141 0.000 0.722 56 K HN 0.451 nan 8.250 nan 0.000 0.446 57 S N 0.552 116.114 115.700 -0.231 0.000 2.481 57 S HA -0.010 4.460 4.470 0.000 0.000 0.231 57 S C 0.586 175.129 174.600 -0.095 0.000 0.996 57 S CA 0.350 58.426 58.200 -0.207 0.000 0.942 57 S CB -0.227 62.803 63.200 -0.283 0.000 0.768 57 S HN 0.281 nan 8.310 nan 0.000 0.520 58 K N 0.994 121.351 120.400 -0.073 0.000 3.048 58 K HA -0.171 4.149 4.320 0.000 0.000 0.274 58 K C -0.599 176.008 176.600 0.012 0.000 1.098 58 K CA 1.110 57.380 56.287 -0.029 0.000 0.807 58 K CB -2.197 30.291 32.500 -0.020 0.000 1.217 58 K HN 0.709 nan 8.250 nan 0.000 0.477 59 D N -0.016 120.390 120.400 0.011 0.000 2.325 59 D HA 0.123 4.764 4.640 0.000 0.000 0.251 59 D C 1.063 177.426 176.300 0.106 0.000 1.196 59 D CA -0.355 53.685 54.000 0.068 0.000 0.866 59 D CB 0.132 40.967 40.800 0.058 0.000 1.101 59 D HN 0.088 nan 8.370 nan 0.000 0.476 60 F N 4.178 124.140 119.950 0.020 0.000 2.120 60 F HA -0.212 4.315 4.527 0.000 0.000 0.300 60 F C 2.170 177.996 175.800 0.043 0.000 1.095 60 F CA 1.586 59.605 58.000 0.031 0.000 1.249 60 F CB 0.219 39.239 39.000 0.034 0.000 0.995 60 F HN 0.392 nan 8.300 nan 0.000 0.480 61 K N 0.327 120.908 120.400 0.302 0.000 1.985 61 K HA -0.195 4.125 4.320 0.000 0.000 0.210 61 K C 2.104 178.770 176.600 0.110 0.000 1.047 61 K CA 1.752 58.169 56.287 0.218 0.000 0.932 61 K CB -0.114 32.487 32.500 0.168 0.000 0.716 61 K HN 0.209 nan 8.250 nan 0.000 0.439 62 K N 0.098 120.551 120.400 0.088 0.000 2.147 62 K HA -0.096 4.224 4.320 0.000 0.000 0.205 62 K C 2.193 178.809 176.600 0.027 0.000 1.049 62 K CA 1.489 57.819 56.287 0.073 0.000 0.936 62 K CB -0.072 32.490 32.500 0.104 0.000 0.722 62 K HN 0.203 nan 8.250 nan 0.000 0.446 63 M N 0.246 119.831 119.600 -0.026 0.000 2.086 63 M HA -0.173 4.307 4.480 0.000 0.000 0.261 63 M C 2.572 178.802 176.300 -0.116 0.000 1.067 63 M CA 1.491 56.737 55.300 -0.090 0.000 1.116 63 M CB -0.367 32.140 32.600 -0.155 0.000 1.348 63 M HN 0.132 nan 8.290 nan 0.000 0.407 64 S N 0.225 115.843 115.700 -0.137 0.000 2.355 64 S HA -0.202 4.268 4.470 0.000 0.000 0.222 64 S C 1.768 176.441 174.600 0.122 0.000 1.031 64 S CA 1.823 59.995 58.200 -0.046 0.000 0.993 64 S CB -0.205 62.998 63.200 0.005 0.000 0.859 64 S HN 0.426 nan 8.310 nan 0.000 0.453 65 E N 0.959 121.222 120.200 0.104 0.000 2.160 65 E HA -0.053 4.297 4.350 0.000 0.000 0.195 65 E C 1.729 178.382 176.600 0.087 0.000 0.991 65 E CA 1.505 57.975 56.400 0.115 0.000 0.810 65 E CB -0.510 29.238 29.700 0.080 0.000 0.742 65 E HN 0.588 nan 8.360 nan 0.000 0.466 66 A N -0.038 122.802 122.820 0.034 0.000 2.095 66 A HA 0.061 4.381 4.320 0.000 0.000 0.212 66 A C 1.990 179.543 177.584 -0.052 0.000 1.162 66 A CA 0.807 52.842 52.037 -0.003 0.000 0.753 66 A CB -0.280 18.718 19.000 -0.004 0.000 0.840 66 A HN 0.175 nan 8.150 nan 0.000 0.468 67 K N -0.929 119.410 120.400 -0.102 0.000 2.026 67 K HA -0.177 4.143 4.320 0.000 0.000 0.208 67 K C 1.550 177.988 176.600 -0.271 0.000 1.048 67 K CA 1.906 58.049 56.287 -0.241 0.000 0.929 67 K CB -0.318 31.930 32.500 -0.420 0.000 0.713 67 K HN 0.528 nan 8.250 nan 0.000 0.439 68 Y N 0.757 121.037 120.300 -0.034 0.000 2.395 68 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 68 Y C 2.541 178.411 175.900 -0.050 0.000 1.123 68 Y CA 0.521 58.604 58.100 -0.027 0.000 1.227 68 Y CB -0.080 38.373 38.460 -0.012 0.000 1.012 68 Y HN 0.110 nan 8.280 nan 0.000 0.552 69 Q N -0.183 119.662 119.800 0.076 0.000 2.124 69 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 69 Q C 2.188 178.123 176.000 -0.109 0.000 0.977 69 Q CA 1.280 57.079 55.803 -0.007 0.000 0.850 69 Q CB -0.359 28.372 28.738 -0.012 0.000 0.901 69 Q HN 0.459 nan 8.270 nan 0.000 0.429 70 L N 0.242 121.360 121.223 -0.174 0.000 2.307 70 L HA -0.057 4.283 4.340 0.000 0.000 0.211 70 L C 2.176 178.710 176.870 -0.560 0.000 1.099 70 L CA 1.309 55.909 54.840 -0.400 0.000 0.816 70 L CB -0.211 41.654 42.059 -0.323 0.000 0.952 70 L HN 0.059 nan 8.230 nan 0.000 0.455 71 Q N -0.080 119.598 119.800 -0.204 0.000 2.137 71 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 71 Q C 2.244 178.258 176.000 0.024 0.000 0.960 71 Q CA 1.765 57.557 55.803 -0.018 0.000 0.847 71 Q CB -0.135 28.612 28.738 0.016 0.000 0.915 71 Q HN 0.469 nan 8.270 nan 0.000 0.448 72 K N -0.210 120.194 120.400 0.006 0.000 2.002 72 K HA -0.176 4.144 4.320 0.000 0.000 0.209 72 K C 1.964 178.587 176.600 0.038 0.000 1.048 72 K CA 1.516 57.830 56.287 0.046 0.000 0.930 72 K CB -0.377 32.151 32.500 0.047 0.000 0.714 72 K HN 0.333 nan 8.250 nan 0.000 0.438 73 I N 1.063 121.602 120.570 -0.052 0.000 2.264 73 I HA -0.278 3.892 4.170 0.000 0.000 0.248 73 I C 1.613 177.783 176.117 0.089 0.000 1.111 73 I CA 1.466 62.750 61.300 -0.026 0.000 1.382 73 I CB -0.361 37.551 38.000 -0.146 0.000 1.060 73 I HN 0.224 nan 8.210 nan 0.000 0.418 74 Y N 1.176 121.506 120.300 0.051 0.000 2.114 74 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 74 Y C 2.553 178.481 175.900 0.046 0.000 1.143 74 Y CA 1.611 59.733 58.100 0.037 0.000 1.135 74 Y CB -1.547 36.923 38.460 0.017 0.000 0.980 74 Y HN 0.294 nan 8.280 nan 0.000 0.499 75 N N 0.263 119.096 118.700 0.222 0.000 2.166 75 N HA -0.147 4.593 4.740 0.000 0.000 0.186 75 N C 1.627 177.222 175.510 0.143 0.000 1.019 75 N CA 1.428 54.566 53.050 0.147 0.000 0.856 75 N CB -0.450 38.110 38.487 0.121 0.000 0.993 75 N HN 0.510 nan 8.380 nan 0.000 0.426 76 E N 0.174 120.484 120.200 0.184 0.000 2.204 76 E HA -0.035 4.315 4.350 0.000 0.000 0.194 76 E C 1.735 178.498 176.600 0.271 0.000 0.989 76 E CA 0.497 57.055 56.400 0.264 0.000 0.824 76 E CB -0.007 29.897 29.700 0.340 0.000 0.756 76 E HN 0.413 nan 8.360 nan 0.000 0.477 77 I N 1.291 121.966 120.570 0.175 0.000 2.406 77 I HA -0.189 3.981 4.170 0.000 0.000 0.249 77 I C 1.632 177.723 176.117 -0.043 0.000 1.122 77 I CA 0.671 61.963 61.300 -0.014 0.000 1.431 77 I CB -0.135 37.897 38.000 0.054 0.000 1.087 77 I HN -0.035 nan 8.210 nan 0.000 0.424 78 D N 1.018 121.434 120.400 0.026 0.000 2.123 78 D HA -0.183 4.457 4.640 0.000 0.000 0.196 78 D C 2.089 178.385 176.300 -0.007 0.000 0.992 78 D CA 1.166 55.169 54.000 0.006 0.000 0.833 78 D CB -0.231 40.586 40.800 0.028 0.000 0.954 78 D HN 0.277 nan 8.370 nan 0.000 0.455 79 E N 0.328 120.538 120.200 0.016 0.000 2.152 79 E HA -0.001 4.349 4.350 0.000 0.000 0.192 79 E C 1.976 178.566 176.600 -0.018 0.000 0.983 79 E CA 0.500 56.907 56.400 0.012 0.000 0.818 79 E CB -0.089 29.640 29.700 0.048 0.000 0.758 79 E HN 0.201 nan 8.360 nan 0.000 0.467 80 A N 0.549 123.334 122.820 -0.059 0.000 2.172 80 A HA -0.045 4.275 4.320 0.000 0.000 0.216 80 A C 2.113 179.611 177.584 -0.144 0.000 1.154 80 A CA 0.651 52.597 52.037 -0.151 0.000 0.701 80 A CB -0.289 18.384 19.000 -0.545 0.000 0.789 80 A HN 0.146 nan 8.150 nan 0.000 0.465 81 L N -1.716 119.443 121.223 -0.107 0.000 2.408 81 L HA 0.074 4.414 4.340 0.000 0.000 0.215 81 L C 2.132 178.966 176.870 -0.059 0.000 1.081 81 L CA 0.483 55.277 54.840 -0.076 0.000 0.840 81 L CB -0.138 41.885 42.059 -0.060 0.000 1.002 81 L HN 0.206 nan 8.230 nan 0.000 0.468 82 K N 0.213 120.573 120.400 -0.067 0.000 2.365 82 K HA -0.052 4.268 4.320 0.000 0.000 0.199 82 K C 2.084 178.583 176.600 -0.168 0.000 1.045 82 K CA 1.288 57.520 56.287 -0.091 0.000 0.962 82 K CB 0.055 32.515 32.500 -0.067 0.000 0.759 82 K HN 0.307 nan 8.250 nan 0.000 0.469 83 S N 0.434 116.053 115.700 -0.135 0.000 2.562 83 S HA 0.001 4.471 4.470 0.000 0.000 0.221 83 S C 1.636 176.133 174.600 -0.172 0.000 0.975 83 S CA 0.598 58.702 58.200 -0.161 0.000 0.918 83 S CB 0.199 63.350 63.200 -0.081 0.000 0.772 83 S HN 0.034 nan 8.310 nan 0.000 0.531 84 K N -0.076 120.258 120.400 -0.110 0.000 2.374 84 K HA 0.364 4.684 4.320 0.000 0.000 0.202 84 K C -0.835 175.862 176.600 0.162 0.000 1.040 84 K CA -0.713 55.584 56.287 0.017 0.000 1.085 84 K CB -0.370 32.145 32.500 0.025 0.000 0.873 84 K HN 0.345 nan 8.250 nan 0.000 0.539 85 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 85 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 85 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 85 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 85 Y HN 0.000 nan 8.280 nan 0.000 0.758