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 2vkp_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXFNNELXAD VHFVVGPPGA TRTVPAHKYV LAVGSSVFYA XFYXXXXXXK DATA SEQUENCE SEIHIPDVEP AAFLILLKYX YSDEIDLEAD TVLATLYAAK KYIVPALAKA DATA SEQUENCE CVNFLETSL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.587 174.600 -0.022 0.000 1.055 0 S CA 0.000 58.210 58.200 0.016 0.000 1.107 0 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 N N 2.753 120.854 118.700 -0.998 0.000 2.741 3 N HA -0.257 4.483 4.740 0.001 0.000 0.250 3 N C -1.432 173.855 175.510 -0.372 0.000 1.115 3 N CA 1.155 53.736 53.050 -0.782 0.000 0.724 3 N CB -1.026 36.726 38.487 -1.225 0.000 1.090 3 N HN 0.745 nan 8.380 nan 0.000 0.558 4 N N 0.710 119.288 118.700 -0.204 0.000 2.421 4 N HA 0.156 4.897 4.740 0.001 0.000 0.285 4 N C 0.609 176.107 175.510 -0.021 0.000 1.027 4 N CA -0.225 52.785 53.050 -0.067 0.000 0.918 4 N CB 0.946 39.429 38.487 -0.006 0.000 1.152 4 N HN 0.108 nan 8.380 nan 0.000 0.485 5 E N 1.509 121.696 120.200 -0.022 0.000 2.268 5 E HA -0.098 4.253 4.350 0.001 0.000 0.195 5 E C 0.730 177.350 176.600 0.033 0.000 0.995 5 E CA 0.185 56.584 56.400 -0.002 0.000 0.836 5 E CB 0.162 29.883 29.700 0.036 0.000 0.763 5 E HN 0.503 nan 8.360 nan 0.000 0.491 9 D N 0.877 121.101 120.400 -0.293 0.000 2.433 9 D HA 0.363 5.004 4.640 0.001 0.000 0.211 9 D C 0.111 176.243 176.300 -0.279 0.000 1.114 9 D CA 0.183 54.056 54.000 -0.210 0.000 0.837 9 D CB 0.927 41.625 40.800 -0.171 0.000 0.984 9 D HN 0.841 nan 8.370 nan 0.000 0.505 10 V N -0.015 119.663 119.914 -0.394 0.000 2.932 10 V HA 0.465 4.586 4.120 0.001 0.000 0.307 10 V C -2.059 173.707 176.094 -0.547 0.000 1.147 10 V CA -0.698 61.351 62.300 -0.419 0.000 0.951 10 V CB 2.351 33.838 31.823 -0.560 0.000 1.031 10 V HN 0.142 nan 8.190 nan 0.000 0.426 11 H N 4.915 123.763 119.070 -0.371 0.000 2.538 11 H HA 0.682 5.239 4.556 0.001 0.000 0.353 11 H C -1.347 173.733 175.328 -0.412 0.000 1.109 11 H CA -0.226 55.661 56.048 -0.268 0.000 1.192 11 H CB 1.762 31.424 29.762 -0.166 0.000 1.555 11 H HN 0.558 nan 8.280 nan 0.000 0.518 12 F N 1.767 121.736 119.950 0.031 0.000 2.458 12 F HA 0.392 4.919 4.527 0.001 0.000 0.336 12 F C -0.260 175.461 175.800 -0.131 0.000 1.114 12 F CA -0.918 57.042 58.000 -0.067 0.000 0.987 12 F CB 1.457 40.384 39.000 -0.122 0.000 1.130 12 F HN 0.206 nan 8.300 nan 0.000 0.458 13 V N 5.045 124.903 119.914 -0.093 0.000 2.318 13 V HA 0.380 4.501 4.120 0.001 0.000 0.271 13 V C -0.413 175.644 176.094 -0.062 0.000 1.030 13 V CA -0.621 61.584 62.300 -0.159 0.000 0.844 13 V CB 0.944 32.478 31.823 -0.482 0.000 1.015 13 V HN 0.492 nan 8.190 nan 0.000 0.460 14 V N 4.270 124.166 119.914 -0.031 0.000 2.459 14 V HA 0.999 5.120 4.120 0.001 0.000 0.295 14 V C 0.582 176.680 176.094 0.006 0.000 1.029 14 V CA 0.268 62.536 62.300 -0.054 0.000 0.874 14 V CB 0.935 32.673 31.823 -0.141 0.000 0.985 14 V HN 1.203 nan 8.190 nan 0.000 0.438 15 G N 6.050 114.861 108.800 0.019 0.000 2.541 15 G HA2 -0.000 3.961 3.960 0.001 0.000 0.686 15 G HA3 -0.000 3.961 3.960 0.001 0.000 0.686 15 G C -3.354 171.568 174.900 0.038 0.000 1.286 15 G CA -1.070 44.047 45.100 0.029 0.000 0.894 15 G HN 0.613 nan 8.290 nan 0.000 0.575 16 P HA 0.310 nan 4.420 nan 0.000 0.265 16 P C -2.284 175.039 177.300 0.037 0.000 1.193 16 P CA -0.572 62.544 63.100 0.027 0.000 0.765 16 P CB -0.039 31.669 31.700 0.013 0.000 0.823 17 P HA 0.003 nan 4.420 nan 0.000 0.261 17 P C 1.100 178.418 177.300 0.031 0.000 1.173 17 P CA 1.565 64.691 63.100 0.044 0.000 0.760 17 P CB -0.056 31.664 31.700 0.032 0.000 0.783 18 G N 2.663 111.482 108.800 0.032 0.000 2.213 18 G HA2 -0.135 3.826 3.960 0.001 0.000 0.236 18 G HA3 -0.135 3.826 3.960 0.001 0.000 0.236 18 G C 0.412 175.325 174.900 0.022 0.000 0.991 18 G CA 0.082 45.196 45.100 0.023 0.000 0.629 18 G HN 0.861 nan 8.290 nan 0.000 0.517 19 A N 0.229 123.064 122.820 0.026 0.000 3.106 19 A HA 0.698 5.019 4.320 0.001 0.000 0.227 19 A C 0.452 178.053 177.584 0.029 0.000 0.920 19 A CA 1.186 53.237 52.037 0.024 0.000 1.088 19 A CB -0.221 18.790 19.000 0.019 0.000 1.233 19 A HN 1.625 nan 8.150 nan 0.000 0.503 20 T N -1.780 112.794 114.554 0.033 0.000 2.912 20 T HA 0.749 5.099 4.350 0.001 0.000 0.280 20 T C -0.070 174.650 174.700 0.033 0.000 0.989 20 T CA -0.747 61.374 62.100 0.035 0.000 0.995 20 T CB 1.738 70.631 68.868 0.042 0.000 1.077 20 T HN 0.559 nan 8.240 nan 0.000 0.531 21 R N 0.010 120.532 120.500 0.036 0.000 2.628 21 R HA 0.509 4.850 4.340 0.001 0.000 0.288 21 R C -1.306 175.023 176.300 0.047 0.000 0.980 21 R CA -0.537 55.588 56.100 0.043 0.000 0.891 21 R CB 1.932 32.266 30.300 0.057 0.000 1.188 21 R HN 0.791 nan 8.270 nan 0.000 0.450 22 T N 3.222 117.805 114.554 0.049 0.000 2.767 22 T HA 0.404 4.755 4.350 0.001 0.000 0.288 22 T C -0.815 173.954 174.700 0.115 0.000 0.963 22 T CA -0.434 61.708 62.100 0.071 0.000 1.019 22 T CB 1.348 70.243 68.868 0.045 0.000 0.923 22 T HN 0.258 nan 8.240 nan 0.000 0.468 23 V N 6.700 126.719 119.914 0.175 0.000 2.483 23 V HA 0.425 4.545 4.120 0.001 0.000 0.297 23 V C -2.252 173.919 176.094 0.127 0.000 1.027 23 V CA -2.181 60.222 62.300 0.171 0.000 0.855 23 V CB 1.824 33.819 31.823 0.286 0.000 0.995 23 V HN 0.697 nan 8.190 nan 0.000 0.424 24 P HA 0.622 nan 4.420 nan 0.000 0.278 24 P C -0.692 176.460 177.300 -0.246 0.000 1.238 24 P CA -0.036 62.813 63.100 -0.418 0.000 0.794 24 P CB 2.016 33.504 31.700 -0.353 0.000 0.955 25 A N 2.163 124.765 122.820 -0.363 0.000 2.588 25 A HA 0.668 4.989 4.320 0.001 0.000 0.290 25 A C -1.615 175.684 177.584 -0.476 0.000 1.136 25 A CA -0.613 51.327 52.037 -0.162 0.000 0.681 25 A CB 0.840 19.983 19.000 0.238 0.000 1.282 25 A HN 0.654 nan 8.150 nan 0.000 0.421 26 H N 0.613 119.730 119.070 0.078 0.000 2.646 26 H HA 0.405 4.962 4.556 0.001 0.000 0.328 26 H C 0.568 175.829 175.328 -0.113 0.000 0.998 26 H CA -0.611 55.429 56.048 -0.014 0.000 1.225 26 H CB 1.727 31.553 29.762 0.107 0.000 1.457 26 H HN 0.673 nan 8.280 nan 0.000 0.505 27 K N 1.769 122.057 120.400 -0.187 0.000 2.063 27 K HA -0.248 4.073 4.320 0.001 0.000 0.208 27 K C 1.315 177.976 176.600 0.102 0.000 1.048 27 K CA 1.467 57.519 56.287 -0.392 0.000 0.928 27 K CB -0.063 32.005 32.500 -0.721 0.000 0.713 27 K HN 0.521 nan 8.250 nan 0.000 0.442 28 Y N 1.697 122.056 120.300 0.099 0.000 2.081 28 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 28 Y C 2.031 177.952 175.900 0.034 0.000 1.163 28 Y CA 1.517 59.699 58.100 0.137 0.000 1.135 28 Y CB -0.398 38.105 38.460 0.073 0.000 0.970 28 Y HN -0.230 nan 8.280 nan 0.000 0.498 29 V N -0.235 119.664 119.914 -0.026 0.000 2.343 29 V HA -0.298 3.823 4.120 0.001 0.000 0.247 29 V C 2.331 178.257 176.094 -0.280 0.000 1.051 29 V CA 1.769 63.903 62.300 -0.278 0.000 1.036 29 V CB -0.845 30.627 31.823 -0.584 0.000 0.654 29 V HN 0.344 nan 8.190 nan 0.000 0.451 30 L N 0.463 121.578 121.223 -0.179 0.000 2.027 30 L HA -0.076 4.265 4.340 0.001 0.000 0.206 30 L C 2.601 179.569 176.870 0.164 0.000 1.074 30 L CA 2.285 57.056 54.840 -0.115 0.000 0.745 30 L CB -1.215 40.617 42.059 -0.377 0.000 0.898 30 L HN 0.284 nan 8.230 nan 0.000 0.433 31 A N -1.206 121.766 122.820 0.252 0.000 1.930 31 A HA -0.111 4.210 4.320 0.001 0.000 0.217 31 A C 2.361 180.001 177.584 0.094 0.000 1.175 31 A CA 1.591 53.844 52.037 0.359 0.000 0.627 31 A CB -0.812 18.512 19.000 0.540 0.000 0.815 31 A HN 0.208 nan 8.150 nan 0.000 0.443 32 V N -0.344 119.478 119.914 -0.153 0.000 2.427 32 V HA -0.134 3.986 4.120 0.001 0.000 0.248 32 V C 2.562 178.590 176.094 -0.109 0.000 1.051 32 V CA 1.878 64.036 62.300 -0.238 0.000 1.048 32 V CB -0.966 30.587 31.823 -0.450 0.000 0.666 32 V HN 0.614 nan 8.190 nan 0.000 0.456 33 G N -1.375 107.394 108.800 -0.052 0.000 2.985 33 G HA2 0.128 4.089 3.960 0.001 0.000 0.209 33 G HA3 0.128 4.089 3.960 0.001 0.000 0.209 33 G C 0.485 175.451 174.900 0.110 0.000 1.165 33 G CA 0.887 45.994 45.100 0.012 0.000 0.776 33 G HN 0.492 nan 8.290 nan 0.000 0.541 34 S N -0.750 115.045 115.700 0.159 0.000 2.592 34 S HA 0.365 4.835 4.470 0.001 0.000 0.275 34 S C 1.158 175.868 174.600 0.182 0.000 1.169 34 S CA 0.341 58.655 58.200 0.190 0.000 0.958 34 S CB 1.192 64.579 63.200 0.311 0.000 1.095 34 S HN 0.321 nan 8.310 nan 0.000 0.471 35 S N 3.604 119.367 115.700 0.104 0.000 2.423 35 S HA -0.063 4.407 4.470 0.001 0.000 0.231 35 S C 1.626 176.312 174.600 0.144 0.000 1.014 35 S CA 1.385 59.654 58.200 0.115 0.000 0.965 35 S CB -0.512 62.715 63.200 0.044 0.000 0.785 35 S HN 0.601 nan 8.310 nan 0.000 0.495 36 V N 0.574 120.523 119.914 0.059 0.000 2.407 36 V HA -0.001 4.120 4.120 0.001 0.000 0.245 36 V C 2.187 178.276 176.094 -0.009 0.000 1.041 36 V CA 1.431 63.720 62.300 -0.018 0.000 1.040 36 V CB -0.976 30.781 31.823 -0.110 0.000 0.671 36 V HN 0.405 nan 8.190 nan 0.000 0.455 37 F N -0.643 119.379 119.950 0.120 0.000 2.186 37 F HA -0.087 4.441 4.527 0.001 0.000 0.299 37 F C 2.295 178.139 175.800 0.073 0.000 1.090 37 F CA 1.052 59.042 58.000 -0.016 0.000 1.307 37 F CB -1.008 38.077 39.000 0.141 0.000 1.019 37 F HN 0.176 nan 8.300 nan 0.000 0.489 38 Y N 0.895 121.372 120.300 0.294 0.000 2.097 38 Y HA -0.026 4.525 4.550 0.001 0.000 0.282 38 Y C 1.856 177.899 175.900 0.240 0.000 1.152 38 Y CA 0.448 58.727 58.100 0.299 0.000 1.136 38 Y CB -0.866 37.683 38.460 0.148 0.000 0.975 38 Y HN -0.044 nan 8.280 nan 0.000 0.498 50 S N 0.294 115.988 115.700 -0.010 0.000 2.603 50 S HA 0.212 4.683 4.470 0.001 0.000 0.232 50 S C 0.081 174.640 174.600 -0.069 0.000 1.016 50 S CA -0.256 57.914 58.200 -0.050 0.000 0.976 50 S CB 0.304 63.478 63.200 -0.045 0.000 0.921 50 S HN 0.574 nan 8.310 nan 0.000 0.516 51 E N 1.971 122.144 120.200 -0.045 0.000 2.185 51 E HA 0.390 4.741 4.350 0.001 0.000 0.261 51 E C -1.521 175.049 176.600 -0.051 0.000 0.879 51 E CA -0.530 55.824 56.400 -0.077 0.000 0.756 51 E CB 0.715 30.392 29.700 -0.038 0.000 1.152 51 E HN 0.041 nan 8.360 nan 0.000 0.416 52 I N 4.394 124.869 120.570 -0.158 0.000 2.378 52 I HA 0.280 4.450 4.170 0.001 0.000 0.291 52 I C -0.068 176.057 176.117 0.012 0.000 0.992 52 I CA -0.640 60.658 61.300 -0.003 0.000 1.154 52 I CB 1.248 39.253 38.000 0.010 0.000 1.315 52 I HN 0.564 nan 8.210 nan 0.000 0.448 53 H N 7.036 126.168 119.070 0.103 0.000 2.488 53 H HA 0.487 5.044 4.556 0.001 0.000 0.322 53 H C -0.120 175.276 175.328 0.115 0.000 1.078 53 H CA -0.348 55.756 56.048 0.093 0.000 1.260 53 H CB 2.303 32.099 29.762 0.056 0.000 1.425 53 H HN 0.471 nan 8.280 nan 0.000 0.471 54 I N 1.988 122.654 120.570 0.161 0.000 2.750 54 I HA 0.242 4.413 4.170 0.001 0.000 0.279 54 I C -2.323 173.845 176.117 0.084 0.000 1.206 54 I CA -2.089 59.285 61.300 0.123 0.000 1.101 54 I CB 1.631 39.686 38.000 0.092 0.000 1.431 54 I HN 0.245 nan 8.210 nan 0.000 0.551 55 P HA -0.121 nan 4.420 nan 0.000 0.229 55 P C 0.676 178.003 177.300 0.045 0.000 1.160 55 P CA 1.109 64.252 63.100 0.072 0.000 0.777 55 P CB 0.181 31.925 31.700 0.073 0.000 0.814 56 D N -0.446 119.993 120.400 0.065 0.000 2.340 56 D HA 0.011 4.652 4.640 0.001 0.000 0.220 56 D C 0.447 176.755 176.300 0.014 0.000 1.039 56 D CA 0.080 54.103 54.000 0.038 0.000 0.866 56 D CB -0.223 40.648 40.800 0.117 0.000 0.913 56 D HN 0.023 nan 8.370 nan 0.000 0.523 57 V N 1.158 121.122 119.914 0.084 0.000 2.581 57 V HA 0.176 4.297 4.120 0.001 0.000 0.303 57 V C 0.265 176.401 176.094 0.070 0.000 1.041 57 V CA -0.943 61.436 62.300 0.132 0.000 0.907 57 V CB 2.125 34.086 31.823 0.229 0.000 0.994 57 V HN -0.066 nan 8.190 nan 0.000 0.442 58 E N 5.025 125.272 120.200 0.079 0.000 2.290 58 E HA 0.189 4.539 4.350 0.001 0.000 0.277 58 E C -1.692 174.986 176.600 0.131 0.000 1.035 58 E CA -1.988 54.457 56.400 0.074 0.000 0.873 58 E CB 1.494 31.228 29.700 0.056 0.000 1.029 58 E HN 0.360 nan 8.360 nan 0.000 0.419 59 P HA -0.253 nan 4.420 nan 0.000 0.216 59 P C 1.027 178.436 177.300 0.182 0.000 1.157 59 P CA 2.143 65.333 63.100 0.149 0.000 0.880 59 P CB 0.246 32.004 31.700 0.098 0.000 0.791 60 A N -0.389 122.508 122.820 0.128 0.000 1.933 60 A HA -0.127 4.194 4.320 0.001 0.000 0.218 60 A C 2.335 179.996 177.584 0.127 0.000 1.175 60 A CA 2.213 54.319 52.037 0.114 0.000 0.628 60 A CB -1.566 17.478 19.000 0.074 0.000 0.814 60 A HN 0.220 nan 8.150 nan 0.000 0.444 61 A N -1.439 121.465 122.820 0.141 0.000 1.898 61 A HA 0.001 4.322 4.320 0.001 0.000 0.216 61 A C 2.011 179.721 177.584 0.210 0.000 1.181 61 A CA 1.493 53.620 52.037 0.149 0.000 0.620 61 A CB -0.686 18.411 19.000 0.162 0.000 0.819 61 A HN 0.581 nan 8.150 nan 0.000 0.442 62 F N 0.476 120.490 119.950 0.107 0.000 2.171 62 F HA -0.108 4.420 4.527 0.001 0.000 0.300 62 F C 1.872 177.746 175.800 0.122 0.000 1.090 62 F CA 1.398 59.460 58.000 0.104 0.000 1.293 62 F CB -0.215 38.826 39.000 0.068 0.000 1.013 62 F HN 0.132 nan 8.300 nan 0.000 0.486 63 L N -0.581 120.762 121.223 0.201 0.000 2.093 63 L HA -0.204 4.137 4.340 0.001 0.000 0.208 63 L C 2.397 179.348 176.870 0.134 0.000 1.085 63 L CA 1.068 56.045 54.840 0.228 0.000 0.755 63 L CB -0.534 41.690 42.059 0.275 0.000 0.904 63 L HN 0.118 nan 8.230 nan 0.000 0.435 64 I N -0.608 120.001 120.570 0.065 0.000 2.252 64 I HA -0.297 3.874 4.170 0.001 0.000 0.245 64 I C 2.456 178.556 176.117 -0.030 0.000 1.102 64 I CA 0.917 62.212 61.300 -0.008 0.000 1.385 64 I CB -0.168 37.827 38.000 -0.009 0.000 1.064 64 I HN 0.229 nan 8.210 nan 0.000 0.414 65 L N 0.545 121.753 121.223 -0.025 0.000 2.017 65 L HA -0.211 4.130 4.340 0.001 0.000 0.208 65 L C 2.228 179.076 176.870 -0.036 0.000 1.073 65 L CA 1.960 56.789 54.840 -0.018 0.000 0.745 65 L CB -0.540 41.491 42.059 -0.047 0.000 0.894 65 L HN 0.056 nan 8.230 nan 0.000 0.432 66 L N 0.009 121.145 121.223 -0.145 0.000 2.046 66 L HA -0.197 4.144 4.340 0.001 0.000 0.208 66 L C 2.860 179.727 176.870 -0.006 0.000 1.077 66 L CA 1.985 56.827 54.840 0.003 0.000 0.747 66 L CB -1.390 40.740 42.059 0.118 0.000 0.896 66 L HN 0.324 nan 8.230 nan 0.000 0.432 67 K N -0.957 119.182 120.400 -0.436 0.000 2.063 67 K HA -0.214 4.107 4.320 0.001 0.000 0.208 67 K C 1.294 177.731 176.600 -0.270 0.000 1.048 67 K CA 0.780 56.571 56.287 -0.826 0.000 0.928 67 K CB -0.805 31.191 32.500 -0.840 0.000 0.713 67 K HN 0.366 nan 8.250 nan 0.000 0.442 71 S N -1.346 114.319 115.700 -0.058 0.000 2.526 71 S HA 0.196 4.667 4.470 0.001 0.000 0.220 71 S C 0.248 174.770 174.600 -0.130 0.000 1.017 71 S CA 0.619 58.770 58.200 -0.081 0.000 0.930 71 S CB 0.479 63.628 63.200 -0.085 0.000 0.856 71 S HN 0.255 nan 8.310 nan 0.000 0.497 72 D N 1.360 121.602 120.400 -0.265 0.000 3.059 72 D HA -0.131 4.510 4.640 0.001 0.000 0.220 72 D C -0.514 175.806 176.300 0.033 0.000 1.169 72 D CA 1.167 55.014 54.000 -0.253 0.000 0.902 72 D CB -1.419 39.287 40.800 -0.156 0.000 1.116 72 D HN 0.726 nan 8.370 nan 0.000 0.417 73 E N -0.231 119.986 120.200 0.029 0.000 2.216 73 E HA 0.550 4.901 4.350 0.001 0.000 0.279 73 E C 0.376 177.043 176.600 0.113 0.000 0.997 73 E CA -0.489 55.944 56.400 0.056 0.000 0.817 73 E CB 1.523 31.215 29.700 -0.014 0.000 1.096 73 E HN 0.183 nan 8.360 nan 0.000 0.393 74 I N 1.821 122.441 120.570 0.083 0.000 2.382 74 I HA 0.153 4.324 4.170 0.001 0.000 0.286 74 I C -0.844 175.264 176.117 -0.015 0.000 1.002 74 I CA -0.401 60.912 61.300 0.022 0.000 1.135 74 I CB 1.784 39.766 38.000 -0.031 0.000 1.288 74 I HN 0.303 nan 8.210 nan 0.000 0.448 75 D N 7.519 127.893 120.400 -0.043 0.000 2.446 75 D HA 0.508 5.149 4.640 0.001 0.000 0.251 75 D C -0.208 176.032 176.300 -0.100 0.000 1.137 75 D CA -0.361 53.611 54.000 -0.046 0.000 0.890 75 D CB 1.785 42.566 40.800 -0.031 0.000 1.071 75 D HN 0.300 nan 8.370 nan 0.000 0.528 76 L N 1.456 122.579 121.223 -0.167 0.000 2.334 76 L HA 0.709 5.050 4.340 0.001 0.000 0.272 76 L C 0.406 177.035 176.870 -0.401 0.000 1.020 76 L CA -0.847 53.761 54.840 -0.387 0.000 0.812 76 L CB 1.524 43.161 42.059 -0.703 0.000 1.264 76 L HN 0.251 nan 8.230 nan 0.000 0.439 77 E N -0.102 119.839 120.200 -0.431 0.000 2.446 77 E HA 0.364 4.715 4.350 0.001 0.000 0.276 77 E C 0.212 176.734 176.600 -0.131 0.000 0.969 77 E CA -0.539 55.758 56.400 -0.170 0.000 0.800 77 E CB 1.902 31.585 29.700 -0.028 0.000 1.341 77 E HN 0.566 nan 8.360 nan 0.000 0.460 78 A N 1.029 123.957 122.820 0.179 0.000 1.933 78 A HA -0.195 4.126 4.320 0.001 0.000 0.218 78 A C 1.308 178.950 177.584 0.097 0.000 1.175 78 A CA 2.257 54.438 52.037 0.240 0.000 0.628 78 A CB -0.483 18.647 19.000 0.217 0.000 0.814 78 A HN 0.604 nan 8.150 nan 0.000 0.444 79 D N -0.838 119.594 120.400 0.053 0.000 2.347 79 D HA -0.080 4.561 4.640 0.001 0.000 0.215 79 D C 1.344 177.650 176.300 0.010 0.000 0.976 79 D CA 1.641 55.660 54.000 0.032 0.000 0.884 79 D CB -0.692 40.126 40.800 0.030 0.000 0.915 79 D HN 0.487 nan 8.370 nan 0.000 0.526 80 T N -3.298 111.243 114.554 -0.022 0.000 2.975 80 T HA 0.135 4.486 4.350 0.001 0.000 0.257 80 T C 1.701 176.368 174.700 -0.056 0.000 1.003 80 T CA 0.232 62.315 62.100 -0.030 0.000 0.932 80 T CB -0.049 68.798 68.868 -0.035 0.000 1.087 80 T HN -0.015 nan 8.240 nan 0.000 0.512 81 V N 1.751 121.604 119.914 -0.103 0.000 2.407 81 V HA -0.002 4.118 4.120 0.001 0.000 0.248 81 V C 2.280 178.360 176.094 -0.023 0.000 1.055 81 V CA 1.598 63.819 62.300 -0.132 0.000 1.049 81 V CB -0.607 31.087 31.823 -0.215 0.000 0.662 81 V HN 0.564 nan 8.190 nan 0.000 0.455 82 L N -0.100 121.133 121.223 0.017 0.000 2.056 82 L HA -0.068 4.273 4.340 0.001 0.000 0.207 82 L C 2.774 179.682 176.870 0.064 0.000 1.078 82 L CA 1.605 56.471 54.840 0.044 0.000 0.749 82 L CB -0.846 41.238 42.059 0.041 0.000 0.901 82 L HN 0.419 nan 8.230 nan 0.000 0.433 83 A N -0.447 122.401 122.820 0.047 0.000 1.930 83 A HA -0.170 4.151 4.320 0.001 0.000 0.217 83 A C 2.330 179.994 177.584 0.134 0.000 1.175 83 A CA 2.145 54.227 52.037 0.075 0.000 0.627 83 A CB -0.799 18.226 19.000 0.040 0.000 0.815 83 A HN 0.391 nan 8.150 nan 0.000 0.443 84 T N 0.171 114.770 114.554 0.075 0.000 2.746 84 T HA -0.126 4.225 4.350 0.001 0.000 0.267 84 T C 1.814 176.554 174.700 0.067 0.000 1.039 84 T CA 1.436 63.575 62.100 0.064 0.000 1.142 84 T CB -0.349 68.510 68.868 -0.015 0.000 0.866 84 T HN 0.299 nan 8.240 nan 0.000 0.444 85 L N 0.563 121.817 121.223 0.053 0.000 2.046 85 L HA -0.041 4.300 4.340 0.001 0.000 0.208 85 L C 2.113 179.025 176.870 0.069 0.000 1.077 85 L CA 1.652 56.517 54.840 0.042 0.000 0.747 85 L CB -1.053 41.030 42.059 0.040 0.000 0.896 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 Y N 0.182 120.482 120.300 0.001 0.000 2.128 86 Y HA -0.300 4.251 4.550 0.002 0.000 0.284 86 Y C 2.378 178.275 175.900 -0.005 0.000 1.154 86 Y CA 2.300 60.396 58.100 -0.006 0.000 1.149 86 Y CB -0.528 37.935 38.460 0.004 0.000 0.976 86 Y HN 0.256 nan 8.280 nan 0.000 0.505 87 A N 0.370 123.300 122.820 0.183 0.000 1.902 87 A HA -0.097 4.224 4.320 0.001 0.000 0.217 87 A C 2.401 180.046 177.584 0.103 0.000 1.181 87 A CA 1.824 53.974 52.037 0.189 0.000 0.623 87 A CB -1.504 17.711 19.000 0.359 0.000 0.818 87 A HN 0.625 nan 8.150 nan 0.000 0.443 88 A N -0.265 122.590 122.820 0.058 0.000 1.933 88 A HA -0.140 4.181 4.320 0.001 0.000 0.218 88 A C 2.117 179.670 177.584 -0.051 0.000 1.175 88 A CA 1.754 53.805 52.037 0.023 0.000 0.628 88 A CB -0.364 18.622 19.000 -0.024 0.000 0.814 88 A HN 0.545 nan 8.150 nan 0.000 0.444 89 K N -0.443 119.883 120.400 -0.124 0.000 2.062 89 K HA -0.091 4.229 4.320 0.001 0.000 0.205 89 K C 2.185 178.612 176.600 -0.287 0.000 1.051 89 K CA 1.318 57.497 56.287 -0.179 0.000 0.941 89 K CB -0.134 32.256 32.500 -0.183 0.000 0.719 89 K HN 0.459 nan 8.250 nan 0.000 0.440 90 K N 0.323 120.448 120.400 -0.459 0.000 2.063 90 K HA -0.162 4.159 4.320 0.001 0.000 0.208 90 K C 1.152 177.294 176.600 -0.762 0.000 1.048 90 K CA 1.517 57.392 56.287 -0.686 0.000 0.928 90 K CB 0.029 31.971 32.500 -0.930 0.000 0.713 90 K HN 0.132 nan 8.250 nan 0.000 0.442 91 Y N 0.260 120.433 120.300 -0.210 0.000 2.457 91 Y HA 0.301 4.851 4.550 0.001 0.000 0.263 91 Y C -0.019 175.782 175.900 -0.165 0.000 1.164 91 Y CA -0.192 57.743 58.100 -0.274 0.000 1.274 91 Y CB 0.031 38.297 38.460 -0.323 0.000 1.097 91 Y HN -0.009 nan 8.280 nan 0.000 0.523 92 I N 0.127 120.666 120.570 -0.050 0.000 7.004 92 I HA -0.230 3.941 4.170 0.001 0.000 0.126 92 I C -1.241 174.891 176.117 0.025 0.000 1.826 92 I CA 0.049 61.332 61.300 -0.029 0.000 2.066 92 I CB -1.707 36.271 38.000 -0.037 0.000 3.565 92 I HN -0.223 nan 8.210 nan 0.000 0.178 93 V N 4.552 124.486 119.914 0.033 0.000 2.250 93 V HA 0.184 4.305 4.120 0.001 0.000 0.268 93 V C -1.101 174.988 176.094 -0.009 0.000 1.043 93 V CA -0.880 61.456 62.300 0.058 0.000 0.814 93 V CB 0.976 32.865 31.823 0.111 0.000 1.072 93 V HN 0.181 nan 8.190 nan 0.000 0.451 94 P HA -0.082 nan 4.420 nan 0.000 0.219 94 P C 1.620 178.884 177.300 -0.060 0.000 1.150 94 P CA 1.375 64.456 63.100 -0.030 0.000 0.814 94 P CB 0.413 32.105 31.700 -0.013 0.000 0.787 95 A N -0.493 122.289 122.820 -0.063 0.000 1.969 95 A HA -0.143 4.178 4.320 0.001 0.000 0.218 95 A C 2.115 179.536 177.584 -0.271 0.000 1.169 95 A CA 1.326 53.296 52.037 -0.112 0.000 0.635 95 A CB -1.490 17.499 19.000 -0.018 0.000 0.810 95 A HN 0.173 nan 8.150 nan 0.000 0.445 96 L N -0.602 120.375 121.223 -0.411 0.000 2.095 96 L HA 0.149 4.490 4.340 0.001 0.000 0.204 96 L C 2.611 179.355 176.870 -0.210 0.000 1.080 96 L CA 1.872 56.439 54.840 -0.456 0.000 0.759 96 L CB -0.810 40.937 42.059 -0.521 0.000 0.914 96 L HN 0.297 nan 8.230 nan 0.000 0.439 97 A N -0.455 122.284 122.820 -0.136 0.000 1.908 97 A HA -0.270 4.051 4.320 0.001 0.000 0.218 97 A C 2.523 180.072 177.584 -0.058 0.000 1.181 97 A CA 2.176 54.167 52.037 -0.076 0.000 0.627 97 A CB -0.874 18.092 19.000 -0.057 0.000 0.818 97 A HN 0.347 nan 8.150 nan 0.000 0.445 98 K N -0.390 119.973 120.400 -0.063 0.000 2.057 98 K HA -0.032 4.289 4.320 0.001 0.000 0.207 98 K C 2.301 178.886 176.600 -0.025 0.000 1.049 98 K CA 1.615 57.880 56.287 -0.036 0.000 0.931 98 K CB -1.077 31.402 32.500 -0.034 0.000 0.714 98 K HN 0.770 nan 8.250 nan 0.000 0.440 99 A N -0.130 122.659 122.820 -0.053 0.000 1.933 99 A HA -0.135 4.186 4.320 0.001 0.000 0.218 99 A C 2.590 180.185 177.584 0.018 0.000 1.175 99 A CA 1.889 53.910 52.037 -0.026 0.000 0.628 99 A CB -1.173 17.780 19.000 -0.079 0.000 0.814 99 A HN 0.688 nan 8.150 nan 0.000 0.444 100 C N -1.546 117.745 119.300 -0.016 0.000 2.466 100 C HA -0.015 4.445 4.460 0.001 0.000 0.278 100 C C 2.723 177.765 174.990 0.087 0.000 1.288 100 C CA 0.898 59.924 59.018 0.013 0.000 1.722 100 C CB -1.129 26.596 27.740 -0.024 0.000 2.017 100 C HN 0.456 nan 8.230 nan 0.000 0.488 101 V N 2.056 122.000 119.914 0.049 0.000 2.358 101 V HA -0.181 3.940 4.120 0.001 0.000 0.246 101 V C 2.179 178.311 176.094 0.065 0.000 1.047 101 V CA 1.964 64.294 62.300 0.051 0.000 1.035 101 V CB -0.716 31.120 31.823 0.022 0.000 0.658 101 V HN 0.514 nan 8.190 nan 0.000 0.452 102 N N -0.045 118.693 118.700 0.062 0.000 2.104 102 N HA -0.195 4.545 4.740 0.001 0.000 0.190 102 N C 1.662 177.223 175.510 0.085 0.000 1.024 102 N CA 1.668 54.753 53.050 0.057 0.000 0.853 102 N CB -0.565 37.951 38.487 0.048 0.000 1.008 102 N HN 0.540 nan 8.380 nan 0.000 0.424 103 F N 1.403 121.344 119.950 -0.014 0.000 2.102 103 F HA -0.058 4.470 4.527 0.001 0.000 0.298 103 F C 2.076 177.873 175.800 -0.005 0.000 1.105 103 F CA 1.005 58.999 58.000 -0.009 0.000 1.239 103 F CB -0.208 38.786 39.000 -0.010 0.000 0.991 103 F HN -0.053 nan 8.300 nan 0.000 0.474 104 L N 0.041 121.398 121.223 0.222 0.000 2.046 104 L HA -0.228 4.113 4.340 0.001 0.000 0.208 104 L C 2.735 179.610 176.870 0.009 0.000 1.077 104 L CA 1.860 56.772 54.840 0.119 0.000 0.747 104 L CB -1.100 41.031 42.059 0.120 0.000 0.896 104 L HN 0.199 nan 8.230 nan 0.000 0.432 105 E N -0.327 119.876 120.200 0.005 0.000 2.058 105 E HA -0.237 4.114 4.350 0.001 0.000 0.194 105 E C 2.075 178.640 176.600 -0.058 0.000 0.997 105 E CA 1.921 58.309 56.400 -0.019 0.000 0.801 105 E CB -0.668 29.027 29.700 -0.009 0.000 0.746 105 E HN 0.594 nan 8.360 nan 0.000 0.450 106 T N 0.312 114.807 114.554 -0.099 0.000 2.803 106 T HA -0.183 4.168 4.350 0.001 0.000 0.269 106 T C 2.123 176.714 174.700 -0.181 0.000 1.052 106 T CA 1.848 63.858 62.100 -0.149 0.000 1.136 106 T CB -0.524 68.213 68.868 -0.218 0.000 0.864 106 T HN 0.577 nan 8.240 nan 0.000 0.467 107 S N 0.585 116.157 115.700 -0.213 0.000 2.496 107 S HA 0.165 4.636 4.470 0.001 0.000 0.224 107 S C 0.996 175.544 174.600 -0.087 0.000 0.996 107 S CA -0.182 57.907 58.200 -0.185 0.000 0.927 107 S CB -0.628 62.462 63.200 -0.182 0.000 0.774 107 S HN 0.376 nan 8.310 nan 0.000 0.524 108 L N 0.000 121.186 121.223 -0.061 0.000 2.949 108 L HA 0.000 4.341 4.340 0.001 0.000 0.249 108 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 108 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502