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 1kkl_1_H DATA FIRST_RESID 3 DATA SEQUENCE QKTFKVTADS GIHARPATVL VQTASKYDAD VNLEYNGKTV NLKSIMGVMS DATA SEQUENCE LGIAKGAEIT ISASGADEND ALNALEETMK SERLGE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 3 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 3 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 4 K N 0.949 121.332 120.400 -0.027 0.000 2.609 4 K HA 0.420 4.740 4.320 0.000 0.000 0.261 4 K C -1.934 174.559 176.600 -0.180 0.000 0.945 4 K CA -0.144 56.065 56.287 -0.130 0.000 0.898 4 K CB 1.859 34.295 32.500 -0.107 0.000 1.349 4 K HN 0.569 nan 8.250 nan 0.000 0.420 5 T N 3.362 117.713 114.554 -0.339 0.000 2.944 5 T HA 0.777 5.127 4.350 0.000 0.000 0.284 5 T C -0.886 173.442 174.700 -0.620 0.000 1.010 5 T CA -0.286 61.657 62.100 -0.261 0.000 1.025 5 T CB 0.329 69.121 68.868 -0.127 0.000 1.079 5 T HN 0.337 nan 8.240 nan 0.000 0.516 6 F N 0.299 120.242 119.950 -0.011 0.000 2.645 6 F HA 0.588 5.115 4.527 0.000 0.000 0.310 6 F C -0.266 175.523 175.800 -0.018 0.000 1.102 6 F CA -1.268 56.721 58.000 -0.017 0.000 0.952 6 F CB 1.930 40.914 39.000 -0.026 0.000 1.326 6 F HN 0.224 nan 8.300 nan 0.000 0.456 7 K N 1.534 122.041 120.400 0.178 0.000 2.293 7 K HA 0.633 4.953 4.320 0.000 0.000 0.267 7 K C -1.501 175.149 176.600 0.083 0.000 1.010 7 K CA -0.409 55.934 56.287 0.093 0.000 0.875 7 K CB 1.194 33.729 32.500 0.058 0.000 1.106 7 K HN 0.433 nan 8.250 nan 0.000 0.450 8 V N 4.615 124.549 119.914 0.035 0.000 2.508 8 V HA 0.102 4.222 4.120 0.000 0.000 0.281 8 V C 1.277 177.373 176.094 0.002 0.000 1.041 8 V CA 0.514 62.811 62.300 -0.005 0.000 1.016 8 V CB 0.822 32.605 31.823 -0.067 0.000 0.984 8 V HN 1.056 nan 8.190 nan 0.000 0.478 9 T N 1.530 116.086 114.554 0.003 0.000 2.969 9 T HA 0.282 4.632 4.350 0.000 0.000 0.250 9 T C 0.926 175.628 174.700 0.003 0.000 1.021 9 T CA 0.490 62.595 62.100 0.008 0.000 1.003 9 T CB 0.194 69.071 68.868 0.015 0.000 1.040 9 T HN 0.855 nan 8.240 nan 0.000 0.492 10 A N 2.205 125.021 122.820 -0.006 0.000 2.584 10 A HA 0.103 4.423 4.320 0.000 0.000 0.239 10 A C 1.372 178.967 177.584 0.018 0.000 1.043 10 A CA 0.251 52.289 52.037 0.003 0.000 0.756 10 A CB -0.262 18.733 19.000 -0.008 0.000 0.963 10 A HN 0.425 nan 8.150 nan 0.000 0.511 11 D N 1.648 122.063 120.400 0.025 0.000 2.269 11 D HA -0.118 4.522 4.640 0.000 0.000 0.208 11 D C 1.859 178.179 176.300 0.034 0.000 0.963 11 D CA 1.712 55.727 54.000 0.024 0.000 0.864 11 D CB 0.202 41.013 40.800 0.019 0.000 0.936 11 D HN 0.680 nan 8.370 nan 0.000 0.505 12 S N -0.773 114.966 115.700 0.066 0.000 2.548 12 S HA 0.362 4.832 4.470 0.000 0.000 0.215 12 S C 1.177 175.870 174.600 0.156 0.000 0.976 12 S CA 0.444 58.702 58.200 0.096 0.000 0.908 12 S CB 0.562 63.864 63.200 0.170 0.000 0.781 12 S HN 0.393 nan 8.310 nan 0.000 0.519 13 G N 1.472 110.329 108.800 0.095 0.000 2.828 13 G HA2 -0.194 3.766 3.960 0.000 0.000 0.463 13 G HA3 -0.194 3.766 3.960 0.000 0.000 0.463 13 G C -0.530 174.398 174.900 0.047 0.000 1.394 13 G CA -0.423 44.706 45.100 0.049 0.000 0.862 13 G HN 0.551 nan 8.290 nan 0.000 0.540 14 I N 2.729 123.280 120.570 -0.033 0.000 2.260 14 I HA 0.333 4.503 4.170 0.000 0.000 0.297 14 I C 1.125 177.217 176.117 -0.041 0.000 1.143 14 I CA -0.283 60.962 61.300 -0.092 0.000 1.271 14 I CB -0.411 37.516 38.000 -0.122 0.000 1.461 14 I HN 0.720 nan 8.210 nan 0.000 0.530 15 H N 3.756 122.806 119.070 -0.034 0.000 3.247 15 H HA 0.731 5.288 4.556 0.000 0.000 0.262 15 H C 1.371 176.688 175.328 -0.019 0.000 1.646 15 H CA -0.160 55.876 56.048 -0.020 0.000 1.600 15 H CB 0.025 29.778 29.762 -0.014 0.000 1.635 15 H HN 0.277 nan 8.280 nan 0.000 0.915 16 A N -0.001 122.930 122.820 0.185 0.000 1.997 16 A HA -0.403 3.917 4.320 0.000 0.000 0.237 16 A C 2.671 180.217 177.584 -0.064 0.000 1.807 16 A CA 4.238 56.334 52.037 0.098 0.000 0.863 16 A CB -2.095 17.037 19.000 0.219 0.000 0.821 16 A HN 0.978 nan 8.150 nan 0.000 0.500 17 R N -0.495 119.938 120.500 -0.110 0.000 2.094 17 R HA -0.101 4.239 4.340 0.000 0.000 0.239 17 R C 0.527 176.712 176.300 -0.191 0.000 1.137 17 R CA 2.196 58.218 56.100 -0.130 0.000 0.943 17 R CB -2.839 27.414 30.300 -0.079 0.000 0.850 17 R HN 0.637 nan 8.270 nan 0.000 0.433 18 P HA -0.115 nan 4.420 nan 0.000 0.215 18 P C 1.615 178.814 177.300 -0.169 0.000 1.157 18 P CA 1.967 64.920 63.100 -0.246 0.000 0.868 18 P CB -0.224 31.284 31.700 -0.321 0.000 0.788 19 A N -1.052 121.672 122.820 -0.160 0.000 1.978 19 A HA -0.213 4.107 4.320 0.000 0.000 0.220 19 A C 2.180 179.721 177.584 -0.072 0.000 1.170 19 A CA 2.437 54.416 52.037 -0.096 0.000 0.636 19 A CB -1.920 17.041 19.000 -0.065 0.000 0.810 19 A HN 0.180 nan 8.150 nan 0.000 0.448 20 T N -0.237 114.272 114.554 -0.074 0.000 2.674 20 T HA -0.125 4.225 4.350 0.000 0.000 0.265 20 T C 1.871 176.541 174.700 -0.050 0.000 1.039 20 T CA 1.784 63.854 62.100 -0.051 0.000 1.150 20 T CB -0.518 68.323 68.868 -0.046 0.000 0.864 20 T HN 0.214 nan 8.240 nan 0.000 0.427 21 V N 1.408 121.284 119.914 -0.063 0.000 2.515 21 V HA -0.044 4.076 4.120 0.000 0.000 0.250 21 V C 2.469 178.532 176.094 -0.053 0.000 1.058 21 V CA 1.123 63.390 62.300 -0.055 0.000 1.064 21 V CB -0.831 30.955 31.823 -0.062 0.000 0.675 21 V HN 0.388 nan 8.190 nan 0.000 0.461 22 L N 0.593 121.775 121.223 -0.068 0.000 2.017 22 L HA -0.149 4.191 4.340 0.000 0.000 0.208 22 L C 2.644 179.494 176.870 -0.034 0.000 1.073 22 L CA 1.988 56.789 54.840 -0.065 0.000 0.745 22 L CB -0.564 41.441 42.059 -0.089 0.000 0.894 22 L HN 0.460 nan 8.230 nan 0.000 0.432 23 V N -2.959 116.938 119.914 -0.029 0.000 2.548 23 V HA -0.247 3.873 4.120 0.000 0.000 0.249 23 V C 2.174 178.264 176.094 -0.006 0.000 1.055 23 V CA 1.511 63.805 62.300 -0.011 0.000 1.065 23 V CB -0.555 31.261 31.823 -0.012 0.000 0.681 23 V HN 0.502 nan 8.190 nan 0.000 0.462 24 Q N 0.534 120.324 119.800 -0.017 0.000 2.084 24 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 24 Q C 2.266 178.256 176.000 -0.016 0.000 0.978 24 Q CA 2.679 58.470 55.803 -0.020 0.000 0.844 24 Q CB -0.248 28.474 28.738 -0.027 0.000 0.898 24 Q HN 0.761 nan 8.270 nan 0.000 0.426 25 T N 0.051 114.606 114.554 0.001 0.000 2.812 25 T HA -0.028 4.322 4.350 0.000 0.000 0.264 25 T C 1.754 176.520 174.700 0.110 0.000 1.042 25 T CA 0.980 63.103 62.100 0.038 0.000 1.140 25 T CB -0.325 68.571 68.868 0.047 0.000 0.870 25 T HN 0.424 nan 8.240 nan 0.000 0.445 26 A N 1.515 124.394 122.820 0.098 0.000 1.902 26 A HA -0.089 4.231 4.320 0.000 0.000 0.217 26 A C 2.593 180.259 177.584 0.137 0.000 1.181 26 A CA 1.857 53.985 52.037 0.151 0.000 0.623 26 A CB -0.997 18.047 19.000 0.075 0.000 0.818 26 A HN 0.412 nan 8.150 nan 0.000 0.443 27 S N -0.096 115.632 115.700 0.047 0.000 2.402 27 S HA -0.174 4.296 4.470 0.000 0.000 0.233 27 S C 1.640 176.213 174.600 -0.045 0.000 1.030 27 S CA 1.631 59.836 58.200 0.008 0.000 1.003 27 S CB -0.290 62.902 63.200 -0.013 0.000 0.813 27 S HN 0.635 nan 8.310 nan 0.000 0.477 28 K N 0.050 120.370 120.400 -0.133 0.000 2.574 28 K HA -0.017 4.303 4.320 0.000 0.000 0.193 28 K C -0.786 175.462 176.600 -0.587 0.000 1.035 28 K CA 0.557 56.626 56.287 -0.362 0.000 0.982 28 K CB -0.038 32.156 32.500 -0.510 0.000 0.795 28 K HN 0.393 nan 8.250 nan 0.000 0.491 29 Y N 0.143 120.442 120.300 -0.002 0.000 2.350 29 Y HA 0.109 4.659 4.550 0.000 0.000 0.338 29 Y C 0.683 176.584 175.900 0.001 0.000 0.961 29 Y CA -1.334 56.766 58.100 0.000 0.000 1.100 29 Y CB 1.403 39.864 38.460 0.002 0.000 1.179 29 Y HN -0.060 nan 8.280 nan 0.000 0.454 30 D N 1.753 122.236 120.400 0.137 0.000 2.271 30 D HA -0.131 4.509 4.640 0.000 0.000 0.207 30 D C 0.998 177.349 176.300 0.085 0.000 0.983 30 D CA 0.949 54.998 54.000 0.082 0.000 0.878 30 D CB 0.205 41.042 40.800 0.063 0.000 0.920 30 D HN 0.586 nan 8.370 nan 0.000 0.479 31 A N 0.784 123.673 122.820 0.115 0.000 2.310 31 A HA 0.153 4.473 4.320 0.000 0.000 0.260 31 A C 0.120 177.741 177.584 0.062 0.000 1.112 31 A CA -0.258 51.822 52.037 0.071 0.000 0.804 31 A CB 0.494 19.522 19.000 0.048 0.000 1.081 31 A HN -0.156 nan 8.150 nan 0.000 0.499 32 D N -0.602 119.821 120.400 0.039 0.000 2.210 32 D HA 0.471 5.111 4.640 0.000 0.000 0.249 32 D C -0.476 175.843 176.300 0.032 0.000 1.062 32 D CA 0.276 54.297 54.000 0.034 0.000 0.891 32 D CB 1.574 42.389 40.800 0.025 0.000 1.186 32 D HN 0.629 nan 8.370 nan 0.000 0.432 33 V N -0.280 119.654 119.914 0.035 0.000 2.686 33 V HA 0.682 4.802 4.120 0.000 0.000 0.306 33 V C -0.832 175.280 176.094 0.030 0.000 1.065 33 V CA -0.817 61.502 62.300 0.031 0.000 0.894 33 V CB 1.808 33.655 31.823 0.039 0.000 1.004 33 V HN 0.299 nan 8.190 nan 0.000 0.424 34 N N 3.081 121.799 118.700 0.030 0.000 2.362 34 N HA 0.826 5.566 4.740 0.000 0.000 0.299 34 N C -1.380 174.153 175.510 0.039 0.000 1.170 34 N CA -0.569 52.501 53.050 0.032 0.000 0.825 34 N CB 2.331 40.836 38.487 0.031 0.000 1.299 34 N HN 0.997 nan 8.380 nan 0.000 0.502 35 L N 1.049 122.297 121.223 0.042 0.000 2.409 35 L HA 0.544 4.884 4.340 0.000 0.000 0.272 35 L C -1.232 175.679 176.870 0.069 0.000 0.980 35 L CA -0.701 54.169 54.840 0.050 0.000 0.826 35 L CB 1.392 43.468 42.059 0.030 0.000 1.268 35 L HN 0.707 nan 8.230 nan 0.000 0.407 36 E N 4.511 124.764 120.200 0.088 0.000 2.227 36 E HA 0.417 4.767 4.350 0.000 0.000 0.268 36 E C -1.869 174.848 176.600 0.195 0.000 0.907 36 E CA -0.439 56.030 56.400 0.114 0.000 0.786 36 E CB 1.849 31.600 29.700 0.085 0.000 1.191 36 E HN 0.514 nan 8.360 nan 0.000 0.411 37 Y N 3.279 123.592 120.300 0.023 0.000 2.287 37 Y HA 0.281 4.831 4.550 -0.000 0.000 0.325 37 Y C -0.956 174.955 175.900 0.018 0.000 1.139 37 Y CA -0.963 57.151 58.100 0.023 0.000 1.167 37 Y CB 0.799 39.272 38.460 0.022 0.000 1.158 37 Y HN 0.937 nan 8.280 nan 0.000 0.434 38 N N 4.655 123.340 118.700 -0.024 0.000 2.746 38 N HA -0.233 4.507 4.740 0.000 0.000 0.250 38 N C 0.887 176.344 175.510 -0.089 0.000 1.055 38 N CA 0.663 53.617 53.050 -0.161 0.000 0.699 38 N CB -0.951 37.276 38.487 -0.433 0.000 0.919 38 N HN 1.209 nan 8.380 nan 0.000 0.548 39 G N -0.824 107.965 108.800 -0.019 0.000 2.435 39 G HA2 -0.386 3.574 3.960 0.000 0.000 0.245 39 G HA3 -0.386 3.574 3.960 0.000 0.000 0.245 39 G C 0.179 175.080 174.900 0.002 0.000 1.073 39 G CA 0.779 45.873 45.100 -0.009 0.000 0.638 39 G HN 0.309 nan 8.290 nan 0.000 0.521 40 K N 1.952 122.352 120.400 -0.001 0.000 2.298 40 K HA 0.551 4.871 4.320 0.000 0.000 0.280 40 K C -0.181 176.448 176.600 0.049 0.000 1.032 40 K CA 0.338 56.637 56.287 0.019 0.000 0.958 40 K CB 1.110 33.617 32.500 0.012 0.000 0.978 40 K HN 0.288 nan 8.250 nan 0.000 0.472 41 T N 1.667 116.245 114.554 0.040 0.000 2.841 41 T HA 0.440 4.790 4.350 0.000 0.000 0.285 41 T C -0.069 174.654 174.700 0.039 0.000 0.991 41 T CA -0.820 61.307 62.100 0.045 0.000 0.966 41 T CB 1.283 70.173 68.868 0.036 0.000 0.962 41 T HN 0.379 nan 8.240 nan 0.000 0.438 42 V N 0.807 120.746 119.914 0.042 0.000 3.158 42 V HA 0.723 4.843 4.120 0.000 0.000 0.315 42 V C -0.174 175.937 176.094 0.029 0.000 1.148 42 V CA -1.270 61.050 62.300 0.034 0.000 1.042 42 V CB 1.959 33.804 31.823 0.037 0.000 1.101 42 V HN 0.732 nan 8.190 nan 0.000 0.448 43 N N 0.887 119.601 118.700 0.024 0.000 2.458 43 N HA 0.256 4.996 4.740 0.000 0.000 0.270 43 N C 0.417 175.939 175.510 0.020 0.000 1.102 43 N CA -0.146 52.918 53.050 0.022 0.000 0.967 43 N CB 1.339 39.837 38.487 0.019 0.000 1.078 43 N HN 0.913 nan 8.380 nan 0.000 0.471 44 L N 3.503 124.738 121.223 0.021 0.000 2.551 44 L HA 0.016 4.356 4.340 0.000 0.000 0.228 44 L C 1.556 178.434 176.870 0.014 0.000 1.153 44 L CA 0.761 55.610 54.840 0.015 0.000 0.851 44 L CB 0.107 42.176 42.059 0.016 0.000 0.959 44 L HN 0.520 nan 8.230 nan 0.000 0.451 45 K N -1.351 119.060 120.400 0.019 0.000 2.426 45 K HA 0.057 4.377 4.320 0.000 0.000 0.193 45 K C 0.528 177.133 176.600 0.009 0.000 1.028 45 K CA -0.039 56.257 56.287 0.016 0.000 1.047 45 K CB 0.488 33.001 32.500 0.021 0.000 0.821 45 K HN -0.031 nan 8.250 nan 0.000 0.513 46 S N 0.976 116.681 115.700 0.009 0.000 2.530 46 S HA 0.265 4.735 4.470 0.000 0.000 0.322 46 S C 0.710 175.313 174.600 0.005 0.000 1.085 46 S CA -0.583 57.621 58.200 0.007 0.000 1.096 46 S CB 0.815 64.021 63.200 0.010 0.000 0.988 46 S HN 0.222 nan 8.310 nan 0.000 0.466 47 I N 5.583 126.154 120.570 0.001 0.000 2.286 47 I HA -0.183 3.987 4.170 0.000 0.000 0.248 47 I C 1.901 178.021 176.117 0.006 0.000 1.115 47 I CA 1.284 62.583 61.300 -0.001 0.000 1.392 47 I CB -0.000 37.997 38.000 -0.005 0.000 1.065 47 I HN 0.673 nan 8.210 nan 0.000 0.418 48 M N 0.440 120.046 119.600 0.009 0.000 2.082 48 M HA -0.196 4.285 4.480 0.000 0.000 0.258 48 M C 2.356 178.667 176.300 0.018 0.000 1.069 48 M CA 2.062 57.370 55.300 0.013 0.000 1.102 48 M CB -2.097 30.511 32.600 0.013 0.000 1.336 48 M HN 0.418 nan 8.290 nan 0.000 0.404 49 G N -0.456 108.355 108.800 0.018 0.000 2.440 49 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 49 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 49 G C 1.653 176.571 174.900 0.030 0.000 1.154 49 G CA 1.069 46.184 45.100 0.024 0.000 0.767 49 G HN 0.360 nan 8.290 nan 0.000 0.552 50 V N 1.181 121.107 119.914 0.020 0.000 2.287 50 V HA -0.232 3.888 4.120 0.000 0.000 0.248 50 V C 2.917 179.023 176.094 0.021 0.000 1.053 50 V CA 2.227 64.536 62.300 0.015 0.000 1.027 50 V CB -0.449 31.370 31.823 -0.006 0.000 0.646 50 V HN 0.380 nan 8.190 nan 0.000 0.447 51 M N 0.715 120.326 119.600 0.019 0.000 2.296 51 M HA -0.121 4.359 4.480 0.000 0.000 0.265 51 M C 2.407 178.735 176.300 0.046 0.000 1.064 51 M CA 1.846 57.163 55.300 0.030 0.000 1.109 51 M CB -0.599 32.019 32.600 0.028 0.000 1.396 51 M HN 0.583 nan 8.290 nan 0.000 0.430 52 S N 0.909 116.636 115.700 0.044 0.000 2.419 52 S HA -0.092 4.378 4.470 0.000 0.000 0.233 52 S C 1.740 176.385 174.600 0.074 0.000 1.016 52 S CA 0.889 59.119 58.200 0.050 0.000 0.974 52 S CB -0.776 62.447 63.200 0.039 0.000 0.786 52 S HN 0.513 nan 8.310 nan 0.000 0.492 53 L N 1.177 122.459 121.223 0.099 0.000 2.275 53 L HA 0.134 4.474 4.340 0.000 0.000 0.215 53 L C 1.884 178.897 176.870 0.238 0.000 1.119 53 L CA 0.508 55.457 54.840 0.181 0.000 0.790 53 L CB -1.254 40.940 42.059 0.225 0.000 0.919 53 L HN 0.612 nan 8.230 nan 0.000 0.443 54 G N 1.442 110.330 108.800 0.146 0.000 2.338 54 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 54 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 54 G C 0.136 175.133 174.900 0.162 0.000 1.040 54 G CA -0.114 45.069 45.100 0.138 0.000 1.004 54 G HN 0.338 nan 8.290 nan 0.000 0.509 55 I N 0.690 121.263 120.570 0.004 0.000 2.664 55 I HA 0.311 4.481 4.170 0.000 0.000 0.284 55 I C 1.129 177.168 176.117 -0.131 0.000 1.154 55 I CA 0.644 61.761 61.300 -0.306 0.000 1.402 55 I CB 0.432 38.168 38.000 -0.439 0.000 1.395 55 I HN 0.430 nan 8.210 nan 0.000 0.545 56 A N 7.228 130.002 122.820 -0.077 0.000 2.261 56 A HA 0.443 4.763 4.320 0.000 0.000 0.323 56 A C -0.000 177.571 177.584 -0.021 0.000 1.107 56 A CA -0.820 51.217 52.037 0.001 0.000 0.883 56 A CB 0.696 19.736 19.000 0.066 0.000 1.251 56 A HN 0.708 nan 8.150 nan 0.000 0.502 57 K N -0.410 119.994 120.400 0.007 0.000 2.451 57 K HA 0.329 4.649 4.320 0.000 0.000 0.280 57 K C 0.995 177.606 176.600 0.017 0.000 1.020 57 K CA 1.247 57.538 56.287 0.007 0.000 1.008 57 K CB -0.121 32.389 32.500 0.016 0.000 0.917 57 K HN 1.669 nan 8.250 nan 0.000 0.478 58 G N 1.865 110.672 108.800 0.013 0.000 2.175 58 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 58 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 58 G C 0.112 175.036 174.900 0.041 0.000 0.982 58 G CA 0.065 45.183 45.100 0.029 0.000 0.641 58 G HN 0.923 nan 8.290 nan 0.000 0.527 59 A N -0.150 122.676 122.820 0.010 0.000 2.386 59 A HA 0.659 4.979 4.320 0.000 0.000 0.248 59 A C 0.313 177.906 177.584 0.016 0.000 1.082 59 A CA 0.752 52.795 52.037 0.010 0.000 0.789 59 A CB 0.514 19.340 19.000 -0.290 0.000 1.025 59 A HN 0.662 nan 8.150 nan 0.000 0.490 60 E N 1.172 121.427 120.200 0.092 0.000 2.149 60 E HA 0.409 4.759 4.350 0.000 0.000 0.255 60 E C -0.467 176.200 176.600 0.111 0.000 0.888 60 E CA -0.571 55.883 56.400 0.090 0.000 0.742 60 E CB 0.514 30.270 29.700 0.093 0.000 1.164 60 E HN 0.596 nan 8.360 nan 0.000 0.422 61 I N 0.945 121.561 120.570 0.077 0.000 2.676 61 I HA 0.599 4.769 4.170 0.000 0.000 0.309 61 I C -0.490 175.712 176.117 0.140 0.000 0.990 61 I CA -0.741 60.614 61.300 0.091 0.000 1.168 61 I CB 1.383 39.391 38.000 0.013 0.000 1.343 61 I HN 0.234 nan 8.210 nan 0.000 0.482 62 T N 5.926 120.556 114.554 0.126 0.000 2.847 62 T HA 0.612 4.962 4.350 0.000 0.000 0.291 62 T C -0.213 174.558 174.700 0.119 0.000 0.998 62 T CA -0.115 62.056 62.100 0.117 0.000 0.967 62 T CB 1.059 69.970 68.868 0.072 0.000 0.954 62 T HN 0.392 nan 8.240 nan 0.000 0.441 63 I N 3.662 124.331 120.570 0.165 0.000 2.331 63 I HA 0.483 4.653 4.170 0.000 0.000 0.292 63 I C 0.613 176.784 176.117 0.089 0.000 0.998 63 I CA -0.095 61.282 61.300 0.128 0.000 1.267 63 I CB 1.321 39.424 38.000 0.173 0.000 1.386 63 I HN 0.687 nan 8.210 nan 0.000 0.476 64 S N 4.525 120.258 115.700 0.054 0.000 2.568 64 S HA 0.997 5.467 4.470 0.000 0.000 0.293 64 S C -0.715 173.898 174.600 0.021 0.000 1.089 64 S CA -0.734 57.485 58.200 0.032 0.000 0.945 64 S CB 2.206 65.421 63.200 0.026 0.000 1.077 64 S HN 0.848 nan 8.310 nan 0.000 0.485 65 A N 0.708 123.532 122.820 0.007 0.000 2.556 65 A HA 0.906 5.226 4.320 0.000 0.000 0.294 65 A C -0.663 176.919 177.584 -0.002 0.000 1.091 65 A CA -0.777 51.260 52.037 -0.000 0.000 0.704 65 A CB 1.785 20.770 19.000 -0.024 0.000 1.300 65 A HN 1.175 nan 8.150 nan 0.000 0.406 66 S N -0.357 115.345 115.700 0.003 0.000 2.619 66 S HA 0.800 5.270 4.470 0.000 0.000 0.280 66 S C -0.277 174.328 174.600 0.008 0.000 1.150 66 S CA 0.602 58.804 58.200 0.004 0.000 0.978 66 S CB 1.070 64.275 63.200 0.008 0.000 1.041 66 S HN 2.708 nan 8.310 nan 0.000 0.485 67 G N 2.078 110.881 108.800 0.005 0.000 2.353 67 G HA2 0.441 4.401 3.960 0.000 0.000 0.424 67 G HA3 0.441 4.401 3.960 0.000 0.000 0.424 67 G C 0.561 175.466 174.900 0.009 0.000 1.320 67 G CA -0.115 44.993 45.100 0.012 0.000 0.995 67 G HN 1.304 nan 8.290 nan 0.000 0.580 68 A N -0.557 122.274 122.820 0.018 0.000 1.892 68 A HA -0.016 4.304 4.320 0.000 0.000 0.218 68 A C 1.962 179.553 177.584 0.012 0.000 1.188 68 A CA 2.755 54.803 52.037 0.017 0.000 0.631 68 A CB -0.630 18.387 19.000 0.027 0.000 0.822 68 A HN 0.711 nan 8.150 nan 0.000 0.447 69 D N -0.819 119.600 120.400 0.032 0.000 2.265 69 D HA -0.135 4.505 4.640 0.000 0.000 0.208 69 D C 1.535 177.772 176.300 -0.105 0.000 0.977 69 D CA 1.091 55.099 54.000 0.014 0.000 0.871 69 D CB -0.347 40.534 40.800 0.135 0.000 0.925 69 D HN 0.664 nan 8.370 nan 0.000 0.485 70 E N 0.148 120.310 120.200 -0.063 0.000 2.627 70 E HA -0.349 4.001 4.350 0.000 0.000 0.249 70 E C 1.665 178.190 176.600 -0.125 0.000 1.012 70 E CA 2.347 58.702 56.400 -0.075 0.000 1.272 70 E CB -0.057 29.619 29.700 -0.040 0.000 1.200 70 E HN 0.278 nan 8.360 nan 0.000 0.495 71 N N 0.417 119.053 118.700 -0.107 0.000 2.039 71 N HA -0.146 4.594 4.740 0.000 0.000 0.193 71 N C 1.474 176.873 175.510 -0.186 0.000 1.044 71 N CA 1.545 54.529 53.050 -0.110 0.000 0.847 71 N CB -0.670 37.778 38.487 -0.065 0.000 1.030 71 N HN 0.295 nan 8.380 nan 0.000 0.422 72 D N 1.310 121.578 120.400 -0.219 0.000 2.172 72 D HA -0.159 4.481 4.640 0.000 0.000 0.196 72 D C 1.758 177.615 176.300 -0.738 0.000 0.999 72 D CA 1.181 54.997 54.000 -0.307 0.000 0.856 72 D CB -0.090 40.615 40.800 -0.158 0.000 0.934 72 D HN 0.277 nan 8.370 nan 0.000 0.453 73 A N 0.999 123.242 122.820 -0.962 0.000 1.858 73 A HA -0.135 4.185 4.320 0.000 0.000 0.216 73 A C 2.475 179.838 177.584 -0.370 0.000 1.190 73 A CA 0.892 52.332 52.037 -0.994 0.000 0.617 73 A CB -0.796 17.894 19.000 -0.517 0.000 0.827 73 A HN 0.176 nan 8.150 nan 0.000 0.443 74 L N -0.200 120.895 121.223 -0.213 0.000 2.012 74 L HA -0.242 4.098 4.340 0.000 0.000 0.210 74 L C 2.456 179.314 176.870 -0.020 0.000 1.073 74 L CA 1.441 56.245 54.840 -0.060 0.000 0.748 74 L CB -0.909 41.133 42.059 -0.028 0.000 0.891 74 L HN 0.409 nan 8.230 nan 0.000 0.431 75 N N 0.585 119.251 118.700 -0.057 0.000 2.036 75 N HA -0.220 4.521 4.740 0.000 0.000 0.195 75 N C 1.862 177.381 175.510 0.014 0.000 1.037 75 N CA 1.882 54.927 53.050 -0.008 0.000 0.855 75 N CB -0.388 38.087 38.487 -0.020 0.000 1.033 75 N HN 0.359 nan 8.380 nan 0.000 0.423 76 A N 1.173 123.993 122.820 0.001 0.000 1.972 76 A HA -0.034 4.287 4.320 0.000 0.000 0.219 76 A C 2.461 180.068 177.584 0.039 0.000 1.169 76 A CA 0.860 52.938 52.037 0.069 0.000 0.635 76 A CB -0.612 18.519 19.000 0.219 0.000 0.810 76 A HN 0.207 nan 8.150 nan 0.000 0.446 77 L N -0.956 120.274 121.223 0.011 0.000 2.072 77 L HA -0.163 4.177 4.340 0.000 0.000 0.205 77 L C 2.650 179.458 176.870 -0.103 0.000 1.079 77 L CA 1.700 56.516 54.840 -0.040 0.000 0.752 77 L CB -0.425 41.616 42.059 -0.031 0.000 0.906 77 L HN 0.626 nan 8.230 nan 0.000 0.436 78 E N 0.715 120.931 120.200 0.026 0.000 2.051 78 E HA -0.271 4.079 4.350 0.000 0.000 0.192 78 E C 2.182 178.795 176.600 0.023 0.000 0.991 78 E CA 1.688 58.161 56.400 0.121 0.000 0.799 78 E CB 0.077 29.969 29.700 0.320 0.000 0.748 78 E HN 0.470 nan 8.360 nan 0.000 0.449 79 E N 0.167 120.384 120.200 0.028 0.000 2.118 79 E HA -0.201 4.149 4.350 0.000 0.000 0.195 79 E C 1.975 178.564 176.600 -0.018 0.000 0.992 79 E CA 1.921 58.330 56.400 0.016 0.000 0.804 79 E CB -1.329 28.387 29.700 0.026 0.000 0.741 79 E HN 0.420 nan 8.360 nan 0.000 0.458 80 T N 0.228 114.753 114.554 -0.047 0.000 2.942 80 T HA 0.004 4.354 4.350 0.000 0.000 0.265 80 T C 2.074 176.703 174.700 -0.118 0.000 1.062 80 T CA 1.097 63.155 62.100 -0.069 0.000 1.139 80 T CB -0.124 68.704 68.868 -0.065 0.000 0.883 80 T HN 0.242 nan 8.240 nan 0.000 0.468 81 M N 1.328 120.808 119.600 -0.201 0.000 2.117 81 M HA -0.029 4.451 4.480 0.000 0.000 0.262 81 M C 2.224 178.443 176.300 -0.134 0.000 1.065 81 M CA 1.581 56.717 55.300 -0.273 0.000 1.114 81 M CB -0.803 31.435 32.600 -0.603 0.000 1.361 81 M HN 0.202 nan 8.290 nan 0.000 0.408 82 K N -0.631 119.727 120.400 -0.070 0.000 1.991 82 K HA -0.125 4.195 4.320 0.000 0.000 0.207 82 K C 2.255 178.842 176.600 -0.022 0.000 1.045 82 K CA 1.700 57.978 56.287 -0.015 0.000 0.937 82 K CB -0.225 32.289 32.500 0.023 0.000 0.720 82 K HN 0.163 nan 8.250 nan 0.000 0.438 83 S N 0.949 116.634 115.700 -0.024 0.000 2.381 83 S HA -0.181 4.289 4.470 0.000 0.000 0.230 83 S C 1.529 176.111 174.600 -0.029 0.000 1.052 83 S CA 1.714 59.901 58.200 -0.021 0.000 1.068 83 S CB -0.365 62.822 63.200 -0.021 0.000 0.918 83 S HN 0.358 nan 8.310 nan 0.000 0.448 84 E N 0.566 120.738 120.200 -0.047 0.000 2.502 84 E HA 0.118 4.468 4.350 0.000 0.000 0.194 84 E C 0.419 176.990 176.600 -0.048 0.000 1.062 84 E CA 0.045 56.413 56.400 -0.053 0.000 0.867 84 E CB -0.266 29.388 29.700 -0.077 0.000 0.888 84 E HN 0.549 nan 8.360 nan 0.000 0.510 85 R N -0.081 120.395 120.500 -0.039 0.000 3.336 85 R HA -0.195 4.145 4.340 0.000 0.000 0.260 85 R C 0.874 177.152 176.300 -0.036 0.000 1.032 85 R CA 0.174 56.258 56.100 -0.026 0.000 0.693 85 R CB -2.200 28.092 30.300 -0.014 0.000 1.134 85 R HN 0.201 nan 8.270 nan 0.000 0.433 86 L N -1.850 119.335 121.223 -0.062 0.000 2.221 86 L HA 0.239 4.579 4.340 0.000 0.000 0.202 86 L C 1.484 178.320 176.870 -0.056 0.000 1.074 86 L CA 1.154 55.947 54.840 -0.079 0.000 0.795 86 L CB 0.144 42.123 42.059 -0.133 0.000 0.960 86 L HN 0.524 nan 8.230 nan 0.000 0.458 87 G N -0.565 108.210 108.800 -0.043 0.000 2.435 87 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 87 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 87 G C -1.825 173.138 174.900 0.106 0.000 1.240 87 G CA -0.118 44.997 45.100 0.026 0.000 0.872 87 G HN 0.152 nan 8.290 nan 0.000 0.480 88 E N 0.000 120.340 120.200 0.233 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.585 56.400 0.309 0.000 0.976 88 E CB 0.000 29.782 29.700 0.136 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440