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_N 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 1.823 117.529 115.700 0.010 0.000 3.386 3 S HA 0.781 5.251 4.470 0.000 0.000 0.181 3 S C -0.129 174.483 174.600 0.020 0.000 0.763 3 S CA -0.417 57.792 58.200 0.014 0.000 0.847 3 S CB -0.064 63.145 63.200 0.014 0.000 0.980 3 S HN 0.849 nan 8.310 nan 0.000 0.676 4 L N 1.270 122.508 121.223 0.025 0.000 2.568 4 L HA 0.616 4.956 4.340 0.000 0.000 0.257 4 L C -2.690 174.205 176.870 0.042 0.000 1.024 4 L CA -1.981 52.882 54.840 0.039 0.000 0.854 4 L CB 1.429 43.517 42.059 0.049 0.000 1.460 4 L HN 0.251 nan 8.230 nan 0.000 0.409 5 P HA 0.472 nan 4.420 nan 0.000 0.288 5 P C -0.603 176.741 177.300 0.074 0.000 1.291 5 P CA -0.380 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 -0.156 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 1.740 117.464 115.700 0.040 0.000 2.398 7 S HA -0.175 4.295 4.470 0.000 0.000 0.220 7 S C 1.497 176.123 174.600 0.042 0.000 1.038 7 S CA 1.399 59.615 58.200 0.028 0.000 1.080 7 S CB -1.340 61.863 63.200 0.005 0.000 1.039 7 S HN 0.685 nan 8.310 nan 0.000 0.419 8 N N 1.201 119.921 118.700 0.033 0.000 2.449 8 N HA 0.108 4.848 4.740 0.000 0.000 0.191 8 N C 1.323 176.884 175.510 0.085 0.000 1.161 8 N CA 0.438 53.515 53.050 0.044 0.000 0.863 8 N CB 0.088 38.586 38.487 0.019 0.000 0.980 8 N HN 0.599 nan 8.380 nan 0.000 0.458 9 E N -0.517 119.737 120.200 0.090 0.000 2.230 9 E HA -0.045 4.305 4.350 0.000 0.000 0.192 9 E C 1.378 178.041 176.600 0.104 0.000 0.987 9 E CA 0.683 57.131 56.400 0.081 0.000 0.841 9 E CB 0.114 29.852 29.700 0.063 0.000 0.783 9 E HN 0.407 nan 8.360 nan 0.000 0.481 10 Y N -0.041 120.287 120.300 0.047 0.000 2.259 10 Y HA -0.020 4.530 4.550 0.000 0.000 0.285 10 Y C 2.023 177.975 175.900 0.088 0.000 1.130 10 Y CA 0.692 58.824 58.100 0.053 0.000 1.144 10 Y CB 0.067 38.552 38.460 0.043 0.000 1.093 10 Y HN -0.080 nan 8.280 nan 0.000 0.507 11 Q N 0.596 120.670 119.800 0.457 0.000 2.197 11 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 11 Q C 1.844 178.110 176.000 0.442 0.000 0.984 11 Q CA 1.774 57.841 55.803 0.439 0.000 0.869 11 Q CB -0.348 28.616 28.738 0.376 0.000 0.906 11 Q HN 0.370 nan 8.270 nan 0.000 0.426 12 N N 0.104 119.023 118.700 0.364 0.000 2.396 12 N HA -0.159 4.581 4.740 0.000 0.000 0.180 12 N C 1.420 176.997 175.510 0.112 0.000 1.028 12 N CA 0.873 54.112 53.050 0.315 0.000 0.893 12 N CB 0.222 38.863 38.487 0.256 0.000 0.967 12 N HN 0.427 nan 8.380 nan 0.000 0.440 13 E N 0.605 120.842 120.200 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 0.072 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 -0.017 0.000 1.048 14 K CA 1.415 57.711 56.287 0.015 0.000 0.927 14 K CB -0.251 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 1.078 122.273 121.223 -0.047 0.000 2.079 15 L HA -0.073 4.267 4.340 0.000 0.000 0.210 15 L C 2.208 178.994 176.870 -0.141 0.000 1.081 15 L CA 2.059 56.801 54.840 -0.162 0.000 0.752 15 L CB -0.799 41.020 42.059 -0.400 0.000 0.896 15 L HN 0.312 nan 8.230 nan 0.000 0.433 16 A N -0.449 122.311 122.820 -0.100 0.000 1.898 16 A HA -0.195 4.125 4.320 0.000 0.000 0.216 16 A C 2.060 179.604 177.584 -0.066 0.000 1.181 16 A CA 1.750 53.739 52.037 -0.079 0.000 0.620 16 A CB -0.706 18.259 19.000 -0.057 0.000 0.819 16 A HN 0.585 nan 8.150 nan 0.000 0.442 17 N N 0.201 118.865 118.700 -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 -0.512 37.946 38.487 -0.049 0.000 0.998 17 N HN 0.672 nan 8.380 nan 0.000 0.424 18 E N 0.240 120.406 120.200 -0.057 0.000 2.110 18 E HA -0.139 4.211 4.350 0.000 0.000 0.193 18 E C 1.741 178.299 176.600 -0.069 0.000 0.988 18 E CA 0.510 56.872 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 0.136 nan 8.360 nan 0.000 0.458 19 L N 1.244 122.418 121.223 -0.083 0.000 2.156 19 L HA -0.100 4.240 4.340 0.000 0.000 0.208 19 L C 2.063 178.913 176.870 -0.033 0.000 1.095 19 L CA 1.636 56.433 54.840 -0.071 0.000 0.770 19 L CB -0.123 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 -0.686 119.693 120.400 -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 1.635 57.910 56.287 -0.020 0.000 0.945 20 K CB -0.372 32.111 32.500 -0.027 0.000 0.722 20 K HN 0.340 nan 8.250 nan 0.000 0.443 21 S N 0.798 116.488 115.700 -0.017 0.000 2.383 21 S HA -0.098 4.372 4.470 0.000 0.000 0.229 21 S C 1.727 176.324 174.600 -0.006 0.000 1.030 21 S CA 1.447 59.637 58.200 -0.017 0.000 1.002 21 S CB -0.312 62.874 63.200 -0.023 0.000 0.829 21 S HN 0.267 nan 8.310 nan 0.000 0.467 22 L N 0.632 121.874 121.223 0.033 0.000 2.131 22 L HA 0.038 4.378 4.340 0.000 0.000 0.206 22 L C 2.140 179.095 176.870 0.142 0.000 1.087 22 L CA 0.763 55.678 54.840 0.126 0.000 0.767 22 L CB -0.518 41.698 42.059 0.261 0.000 0.917 22 L HN 0.260 nan 8.230 nan 0.000 0.441 23 L N -0.341 120.932 121.223 0.084 0.000 2.201 23 L HA -0.181 4.159 4.340 0.000 0.000 0.212 23 L C 2.135 179.029 176.870 0.040 0.000 1.105 23 L CA 0.768 55.650 54.840 0.070 0.000 0.775 23 L CB -0.480 41.599 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 1.480 177.767 176.300 -0.021 0.000 0.989 24 D CA 1.333 55.328 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 0.550 nan 8.370 nan 0.000 0.456 25 E N 0.505 120.674 120.200 -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 -0.208 56.132 56.400 -0.100 0.000 1.010 25 E CB 0.093 29.686 29.700 -0.180 0.000 1.141 25 E HN 0.090 nan 8.360 nan 0.000 0.452 26 L N 1.746 122.983 121.223 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 2.031 56.946 54.840 0.125 0.000 0.745 26 L CB -0.799 41.338 42.059 0.131 0.000 0.900 26 L HN 0.179 nan 8.230 nan 0.000 0.435 27 N N -0.602 118.119 118.700 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 54.724 53.050 0.021 0.000 0.862 27 N CB -0.265 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 0.823 120.728 119.914 -0.014 0.000 2.261 28 V HA -0.181 3.939 4.120 0.000 0.000 0.246 28 V C 2.146 178.224 176.094 -0.026 0.000 1.047 28 V CA 1.670 63.949 62.300 -0.035 0.000 1.015 28 V CB -0.571 31.207 31.823 -0.074 0.000 0.642 28 V HN 0.446 nan 8.190 nan 0.000 0.446 29 N N -0.234 118.453 118.700 -0.021 0.000 2.216 29 N HA -0.166 4.574 4.740 0.000 0.000 0.183 29 N C 1.957 177.514 175.510 0.079 0.000 1.017 29 N CA 1.359 54.432 53.050 0.038 0.000 0.861 29 N CB -0.101 38.466 38.487 0.133 0.000 0.986 29 N HN 0.647 nan 8.380 nan 0.000 0.428 30 E N 0.768 121.020 120.200 0.086 0.000 2.110 30 E HA -0.156 4.194 4.350 0.000 0.000 0.193 30 E C 1.784 178.408 176.600 0.040 0.000 0.988 30 E CA 0.693 57.132 56.400 0.066 0.000 0.804 30 E CB 0.039 29.773 29.700 0.057 0.000 0.745 30 E HN 0.086 nan 8.360 nan 0.000 0.458 31 L N 0.088 121.327 121.223 0.026 0.000 2.418 31 L HA 0.152 4.492 4.340 0.000 0.000 0.218 31 L C 1.899 178.774 176.870 0.010 0.000 1.125 31 L CA 1.237 56.086 54.840 0.015 0.000 0.835 31 L CB -0.043 42.020 42.059 0.007 0.000 0.953 31 L HN 0.150 nan 8.230 nan 0.000 0.454 32 A N -1.568 121.256 122.820 0.008 0.000 2.167 32 A HA -0.052 4.268 4.320 0.000 0.000 0.214 32 A C 2.036 179.613 177.584 -0.011 0.000 1.151 32 A CA 1.196 53.229 52.037 -0.007 0.000 0.735 32 A CB -0.896 18.095 19.000 -0.016 0.000 0.802 32 A HN 0.525 nan 8.150 nan 0.000 0.467 33 T N -4.055 110.506 114.554 0.011 0.000 3.107 33 T HA 0.213 4.563 4.350 0.000 0.000 0.249 33 T C 1.618 176.337 174.700 0.032 0.000 1.096 33 T CA 0.844 62.958 62.100 0.023 0.000 1.012 33 T CB 0.072 68.984 68.868 0.073 0.000 0.977 33 T HN 0.264 nan 8.240 nan 0.000 0.527 34 G N 2.016 110.828 108.800 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 46.163 45.100 0.022 0.000 0.766 34 G HN 0.719 nan 8.290 nan 0.000 0.552 35 S N -0.890 114.819 115.700 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 -0.496 57.713 58.200 0.014 0.000 0.908 35 S CB 0.082 63.285 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 0.358 4.698 4.340 0.000 0.000 0.226 36 L C 0.869 177.816 176.870 0.127 0.000 1.211 36 L CA -0.869 53.983 54.840 0.021 0.000 0.828 36 L CB -0.035 41.961 42.059 -0.105 0.000 1.331 36 L HN 0.140 nan 8.230 nan 0.000 0.513 37 N N -0.507 118.350 118.700 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 0.481 53.689 53.050 0.263 0.000 0.925 37 N CB 0.675 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 0.925 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 1.732 122.019 120.300 -0.021 0.000 2.097 39 Y HA -0.196 4.354 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 1.175 59.186 58.100 -0.149 0.000 1.136 39 Y CB -0.801 37.471 38.460 -0.313 0.000 0.975 39 Y HN 0.237 nan 8.280 nan 0.000 0.498 40 Y N 0.566 120.808 120.300 -0.097 0.000 2.224 40 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 40 Y C 2.639 178.449 175.900 -0.151 0.000 1.146 40 Y CA 1.923 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 0.896 121.342 120.400 0.078 0.000 2.148 41 K HA -0.187 4.133 4.320 0.000 0.000 0.204 41 K C 2.299 178.880 176.600 -0.033 0.000 1.050 41 K CA 1.231 57.537 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 -0.383 120.066 120.500 -0.084 0.000 2.100 42 R HA -0.011 4.329 4.340 0.000 0.000 0.220 42 R C 1.482 177.688 176.300 -0.158 0.000 1.091 42 R CA 1.671 57.711 56.100 -0.101 0.000 0.986 42 R CB -0.125 30.125 30.300 -0.083 0.000 0.888 42 R HN 0.081 nan 8.270 nan 0.000 0.444 43 T N 0.947 115.330 114.554 -0.286 0.000 2.942 43 T HA -0.009 4.341 4.350 0.000 0.000 0.265 43 T C 1.674 176.266 174.700 -0.180 0.000 1.062 43 T CA 1.096 63.016 62.100 -0.301 0.000 1.139 43 T CB -0.030 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 0.386 120.879 120.570 -0.130 0.000 2.584 44 I HA -0.016 4.154 4.170 0.000 0.000 0.255 44 I C 2.028 178.114 176.117 -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 0.449 120.821 120.400 -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 1.099 57.369 56.287 -0.029 0.000 0.956 45 K CB 0.150 32.636 32.500 -0.022 0.000 0.746 45 K HN 0.396 nan 8.250 nan 0.000 0.461 46 I N -0.303 120.233 120.570 -0.057 0.000 2.429 46 I HA -0.147 4.023 4.170 0.000 0.000 0.247 46 I C 2.353 178.435 176.117 -0.058 0.000 1.099 46 I CA 0.622 61.888 61.300 -0.056 0.000 1.422 46 I CB -0.101 37.860 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 59.267 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 0.670 109.438 108.800 -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 1.406 176.304 174.900 -0.003 0.000 1.189 48 G CA 0.453 45.538 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 2.456 178.482 176.000 0.043 0.000 0.978 49 Q CA 1.293 57.108 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 1.189 57.494 56.287 0.030 0.000 0.930 50 K CB -0.046 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 0.429 123.263 122.820 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 0.835 52.878 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 0.253 nan 8.150 nan 0.000 0.449 52 M N -2.297 117.331 119.600 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 32.078 32.600 0.051 0.000 1.344 52 M HN 0.547 nan 8.290 nan 0.000 0.414 53 Y N 1.215 121.508 120.300 -0.012 0.000 2.256 53 Y HA -0.203 4.348 4.550 0.000 0.000 0.288 53 Y C 2.347 178.242 175.900 -0.008 0.000 1.155 53 Y CA 1.593 59.688 58.100 -0.008 0.000 1.203 53 Y CB -0.196 38.260 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 1.397 53.447 52.037 0.023 0.000 0.638 54 A CB -0.948 18.082 19.000 0.051 0.000 0.812 54 A HN 0.518 nan 8.150 nan 0.000 0.446 55 L N 0.827 122.019 121.223 -0.052 0.000 2.005 55 L HA -0.153 4.187 4.340 0.000 0.000 0.207 55 L C 2.488 179.308 176.870 -0.084 0.000 1.072 55 L CA 2.785 57.589 54.840 -0.060 0.000 0.744 55 L CB -0.604 41.431 42.059 -0.040 0.000 0.895 55 L HN 0.558 nan 8.230 nan 0.000 0.433 56 K N -0.904 119.428 120.400 -0.114 0.000 2.147 56 K HA -0.112 4.208 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 1.580 57.790 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 0.452 nan 8.250 nan 0.000 0.446 57 S N 0.553 116.115 115.700 -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 0.351 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 0.996 121.353 120.400 -0.073 0.000 3.048 58 K HA -0.171 4.149 4.320 0.000 0.000 0.274 58 K C -0.598 176.009 176.600 0.012 0.000 1.098 58 K CA 1.111 57.380 56.287 -0.028 0.000 0.807 58 K CB -2.196 30.292 32.500 -0.020 0.000 1.217 58 K HN 0.709 nan 8.250 nan 0.000 0.477 59 D N -0.014 120.392 120.400 0.011 0.000 2.325 59 D HA 0.123 4.763 4.640 0.000 0.000 0.251 59 D C 1.063 177.427 176.300 0.106 0.000 1.196 59 D CA -0.355 53.685 54.000 0.068 0.000 0.866 59 D CB 0.131 40.966 40.800 0.058 0.000 1.101 59 D HN 0.088 nan 8.370 nan 0.000 0.476 60 F N 4.181 124.142 119.950 0.020 0.000 2.120 60 F HA -0.213 4.314 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 1.589 59.608 58.000 0.031 0.000 1.249 60 F CB 0.218 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 0.326 120.907 120.400 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 0.109 0.000 1.047 61 K CA 1.753 58.170 56.287 0.217 0.000 0.932 61 K CB -0.114 32.486 32.500 0.167 0.000 0.716 61 K HN 0.209 nan 8.250 nan 0.000 0.439 62 K N 0.099 120.552 120.400 0.088 0.000 2.097 62 K HA -0.097 4.223 4.320 0.000 0.000 0.206 62 K C 2.193 178.809 176.600 0.027 0.000 1.049 62 K CA 1.493 57.824 56.287 0.073 0.000 0.933 62 K CB -0.073 32.489 32.500 0.104 0.000 0.717 62 K HN 0.203 nan 8.250 nan 0.000 0.442 63 M N 0.248 119.832 119.600 -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 -0.117 0.000 1.067 63 M CA 1.491 56.737 55.300 -0.090 0.000 1.116 63 M CB -0.368 32.139 32.600 -0.155 0.000 1.348 63 M HN 0.132 nan 8.290 nan 0.000 0.407 64 S N 0.227 115.844 115.700 -0.138 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 1.825 59.997 58.200 -0.047 0.000 0.993 64 S CB -0.206 62.996 63.200 0.003 0.000 0.859 64 S HN 0.426 nan 8.310 nan 0.000 0.453 65 E N 0.959 121.221 120.200 0.104 0.000 2.160 65 E HA -0.054 4.296 4.350 0.000 0.000 0.195 65 E C 1.729 178.381 176.600 0.087 0.000 0.991 65 E CA 1.506 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 -0.040 122.801 122.820 0.034 0.000 2.095 66 A HA 0.061 4.381 4.320 0.000 0.000 0.212 66 A C 1.990 179.542 177.584 -0.053 0.000 1.162 66 A CA 0.806 52.841 52.037 -0.003 0.000 0.753 66 A CB -0.279 18.719 19.000 -0.004 0.000 0.840 66 A HN 0.175 nan 8.150 nan 0.000 0.468 67 K N -0.928 119.410 120.400 -0.103 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 1.905 58.047 56.287 -0.241 0.000 0.929 67 K CB -0.318 31.929 32.500 -0.421 0.000 0.713 67 K HN 0.528 nan 8.250 nan 0.000 0.439 68 Y N 0.758 121.038 120.300 -0.034 0.000 2.395 68 Y HA -0.033 4.517 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 0.520 58.604 58.100 -0.027 0.000 1.227 68 Y CB -0.080 38.372 38.460 -0.012 0.000 1.012 68 Y HN 0.110 nan 8.280 nan 0.000 0.552 69 Q N -0.182 119.663 119.800 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 1.282 57.081 55.803 -0.007 0.000 0.850 69 Q CB -0.359 28.371 28.738 -0.012 0.000 0.901 69 Q HN 0.459 nan 8.270 nan 0.000 0.429 70 L N 0.241 121.360 121.223 -0.174 0.000 2.307 70 L HA -0.057 4.283 4.340 0.000 0.000 0.211 70 L C 2.175 178.710 176.870 -0.560 0.000 1.099 70 L CA 1.308 55.908 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 -0.079 119.598 119.800 -0.204 0.000 2.137 71 Q HA -0.195 4.145 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 1.767 57.558 55.803 -0.019 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 -0.211 120.193 120.400 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 1.514 57.828 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 0.332 nan 8.250 nan 0.000 0.438 73 I N 1.065 121.603 120.570 -0.052 0.000 2.264 73 I HA -0.278 3.892 4.170 0.000 0.000 0.248 73 I C 1.612 177.782 176.117 0.089 0.000 1.111 73 I CA 1.465 62.750 61.300 -0.026 0.000 1.382 73 I CB -0.360 37.552 38.000 -0.146 0.000 1.060 73 I HN 0.224 nan 8.210 nan 0.000 0.418 74 Y N 1.175 121.505 120.300 0.051 0.000 2.114 74 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 74 Y C 2.553 178.480 175.900 0.046 0.000 1.143 74 Y CA 1.610 59.732 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 0.264 119.097 118.700 0.222 0.000 2.166 75 N HA -0.147 4.593 4.740 0.000 0.000 0.186 75 N C 1.626 177.222 175.510 0.143 0.000 1.019 75 N CA 1.429 54.567 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 0.173 120.484 120.200 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 0.496 57.054 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 1.290 121.965 120.570 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 0.672 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 1.017 121.433 120.400 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 1.164 55.168 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 0.329 120.539 120.200 0.016 0.000 2.152 79 E HA -0.001 4.349 4.350 0.000 0.000 0.192 79 E C 1.975 178.565 176.600 -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 0.545 123.330 122.820 -0.059 0.000 2.172 80 A HA -0.044 4.276 4.320 0.000 0.000 0.216 80 A C 2.112 179.609 177.584 -0.144 0.000 1.154 80 A CA 0.647 52.593 52.037 -0.151 0.000 0.701 80 A CB -0.288 18.385 19.000 -0.546 0.000 0.789 80 A HN 0.146 nan 8.150 nan 0.000 0.465 81 L N -1.717 119.442 121.223 -0.107 0.000 2.408 81 L HA 0.075 4.415 4.340 0.000 0.000 0.215 81 L C 2.131 178.966 176.870 -0.059 0.000 1.081 81 L CA 0.482 55.276 54.840 -0.076 0.000 0.840 81 L CB -0.137 41.886 42.059 -0.060 0.000 1.002 81 L HN 0.205 nan 8.230 nan 0.000 0.468 82 K N 0.212 120.572 120.400 -0.067 0.000 2.365 82 K HA -0.052 4.268 4.320 0.000 0.000 0.199 82 K C 2.085 178.584 176.600 -0.168 0.000 1.045 82 K CA 1.286 57.519 56.287 -0.091 0.000 0.962 82 K CB 0.056 32.516 32.500 -0.067 0.000 0.759 82 K HN 0.307 nan 8.250 nan 0.000 0.469 83 S N 0.437 116.056 115.700 -0.135 0.000 2.562 83 S HA -0.000 4.470 4.470 0.000 0.000 0.221 83 S C 1.639 176.136 174.600 -0.172 0.000 0.975 83 S CA 0.603 58.706 58.200 -0.161 0.000 0.918 83 S CB 0.198 63.349 63.200 -0.081 0.000 0.772 83 S HN 0.034 nan 8.310 nan 0.000 0.531 84 K N -0.079 120.256 120.400 -0.110 0.000 2.374 84 K HA 0.363 4.683 4.320 0.000 0.000 0.202 84 K C -0.835 175.863 176.600 0.162 0.000 1.040 84 K CA -0.713 55.585 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 0.346 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