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 3cjt_1_P DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.289 176.300 -0.018 0.000 0.000 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.000 1 M CB 0.000 32.605 32.600 0.009 0.000 0.000 2 K N 2.667 123.054 120.400 -0.022 0.000 2.123 2 K HA 0.524 4.844 4.320 -0.000 0.000 0.248 2 K C -0.714 175.965 176.600 0.133 0.000 0.969 2 K CA -0.717 55.573 56.287 0.005 0.000 0.882 2 K CB 1.473 33.879 32.500 -0.158 0.000 1.080 2 K HN 0.123 nan 8.250 nan 0.000 0.441 3 K N 1.970 122.444 120.400 0.123 0.000 2.338 3 K HA 0.130 4.450 4.320 -0.000 0.000 0.290 3 K C -0.397 176.293 176.600 0.151 0.000 1.069 3 K CA -0.315 56.041 56.287 0.114 0.000 0.941 3 K CB 0.415 32.959 32.500 0.073 0.000 1.023 3 K HN 0.196 nan 8.250 nan 0.000 0.477 4 V N 3.974 123.953 119.914 0.110 0.000 2.488 4 V HA -0.032 4.088 4.120 -0.000 0.000 0.277 4 V C 1.436 177.512 176.094 -0.030 0.000 1.046 4 V CA -0.256 62.051 62.300 0.011 0.000 0.986 4 V CB 0.998 32.801 31.823 -0.032 0.000 0.989 4 V HN 0.704 nan 8.190 nan 0.000 0.475 5 V N 1.710 121.579 119.914 -0.076 0.000 3.431 5 V HA 0.702 4.822 4.120 -0.000 0.000 0.253 5 V C 0.671 176.658 176.094 -0.178 0.000 1.184 5 V CA 0.771 63.032 62.300 -0.065 0.000 1.104 5 V CB -0.043 31.790 31.823 0.016 0.000 0.799 5 V HN 0.926 nan 8.190 nan 0.000 0.462 6 A N -0.676 121.956 122.820 -0.313 0.000 2.594 6 A HA 0.775 5.095 4.320 -0.000 0.000 0.295 6 A C -1.263 176.141 177.584 -0.299 0.000 1.071 6 A CA 0.033 51.827 52.037 -0.405 0.000 0.685 6 A CB 2.238 20.667 19.000 -0.953 0.000 1.285 6 A HN 0.952 nan 8.150 nan 0.000 0.405 7 V N 2.755 122.541 119.914 -0.215 0.000 2.380 7 V HA 0.448 4.568 4.120 -0.000 0.000 0.268 7 V C -0.852 175.164 176.094 -0.131 0.000 1.008 7 V CA -0.327 61.878 62.300 -0.158 0.000 0.823 7 V CB 0.760 32.523 31.823 -0.100 0.000 1.053 7 V HN 0.852 nan 8.190 nan 0.000 0.446 8 V N 6.236 126.053 119.914 -0.162 0.000 2.572 8 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 8 V C 0.485 176.519 176.094 -0.100 0.000 1.039 8 V CA -0.124 62.091 62.300 -0.142 0.000 1.055 8 V CB 1.060 32.761 31.823 -0.203 0.000 0.969 8 V HN 0.730 nan 8.190 nan 0.000 0.482 9 K N 5.687 126.043 120.400 -0.073 0.000 2.367 9 K HA 0.658 4.978 4.320 -0.000 0.000 0.263 9 K C -1.108 175.460 176.600 -0.053 0.000 1.000 9 K CA -0.359 55.901 56.287 -0.044 0.000 0.891 9 K CB 1.265 33.750 32.500 -0.025 0.000 1.117 9 K HN 0.526 nan 8.250 nan 0.000 0.443 10 L N 2.103 123.296 121.223 -0.050 0.000 2.341 10 L HA 0.452 4.792 4.340 -0.000 0.000 0.267 10 L C -0.430 176.428 176.870 -0.021 0.000 1.009 10 L CA -1.041 53.763 54.840 -0.059 0.000 0.819 10 L CB 2.206 44.197 42.059 -0.113 0.000 1.323 10 L HN 0.434 nan 8.230 nan 0.000 0.425 11 Q N 2.868 122.654 119.800 -0.024 0.000 2.327 11 Q HA 0.644 4.984 4.340 -0.000 0.000 0.270 11 Q C -1.508 174.482 176.000 -0.017 0.000 1.022 11 Q CA -0.402 55.406 55.803 0.007 0.000 0.773 11 Q CB 2.656 31.405 28.738 0.018 0.000 1.251 11 Q HN 0.447 nan 8.270 nan 0.000 0.457 12 L N 3.379 124.600 121.223 -0.003 0.000 2.362 12 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 12 L C -2.388 174.552 176.870 0.117 0.000 1.002 12 L CA -2.518 52.295 54.840 -0.044 0.000 0.818 12 L CB 1.933 43.766 42.059 -0.376 0.000 1.298 12 L HN 0.340 nan 8.230 nan 0.000 0.420 13 P HA 0.059 nan 4.420 nan 0.000 0.268 13 P C -0.652 176.774 177.300 0.210 0.000 1.204 13 P CA -0.216 62.953 63.100 0.114 0.000 0.768 13 P CB 0.672 32.408 31.700 0.059 0.000 0.842 14 A N 3.636 126.547 122.820 0.152 0.000 2.524 14 A HA 0.431 4.751 4.320 -0.000 0.000 0.250 14 A C 1.535 179.154 177.584 0.059 0.000 1.078 14 A CA 0.576 52.663 52.037 0.084 0.000 0.761 14 A CB -1.262 17.732 19.000 -0.010 0.000 1.012 14 A HN 0.873 nan 8.150 nan 0.000 0.500 15 G N 1.850 110.671 108.800 0.036 0.000 2.168 15 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 15 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 15 G C 0.338 175.276 174.900 0.064 0.000 0.997 15 G CA 1.018 46.133 45.100 0.025 0.000 0.708 15 G HN 0.873 nan 8.290 nan 0.000 0.520 16 K N -0.191 120.278 120.400 0.116 0.000 2.826 16 K HA 0.604 4.924 4.320 -0.000 0.000 0.206 16 K C 0.755 177.376 176.600 0.035 0.000 1.116 16 K CA 0.247 56.572 56.287 0.063 0.000 1.045 16 K CB 1.089 33.617 32.500 0.047 0.000 0.758 16 K HN 0.552 nan 8.250 nan 0.000 0.465 17 A N 1.079 123.923 122.820 0.039 0.000 2.371 17 A HA 0.536 4.856 4.320 -0.000 0.000 0.257 17 A C 0.387 177.939 177.584 -0.052 0.000 1.089 17 A CA 0.042 52.029 52.037 -0.082 0.000 0.794 17 A CB 0.246 19.123 19.000 -0.204 0.000 1.029 17 A HN 0.293 nan 8.150 nan 0.000 0.488 18 T N -1.188 113.331 114.554 -0.058 0.000 2.841 18 T HA 0.629 4.979 4.350 -0.000 0.000 0.296 18 T C -2.636 172.051 174.700 -0.021 0.000 1.166 18 T CA -1.282 60.800 62.100 -0.029 0.000 1.007 18 T CB 1.366 70.221 68.868 -0.022 0.000 1.253 18 T HN 0.205 nan 8.240 nan 0.000 0.511 19 P HA 0.220 nan 4.420 nan 0.000 0.229 19 P C 0.519 177.809 177.300 -0.018 0.000 1.160 19 P CA 0.380 63.476 63.100 -0.006 0.000 0.777 19 P CB -0.313 31.387 31.700 0.000 0.000 0.814 20 A N 0.980 123.788 122.820 -0.021 0.000 2.466 20 A HA 0.302 4.622 4.320 -0.000 0.000 0.238 20 A C -2.108 175.455 177.584 -0.035 0.000 1.074 20 A CA -1.009 51.013 52.037 -0.025 0.000 0.774 20 A CB -1.150 17.837 19.000 -0.022 0.000 1.015 20 A HN 0.037 nan 8.150 nan 0.000 0.498 21 P HA 0.080 nan 4.420 nan 0.000 0.265 21 P C -1.841 175.429 177.300 -0.049 0.000 1.187 21 P CA -0.489 62.584 63.100 -0.043 0.000 0.766 21 P CB 0.009 31.687 31.700 -0.037 0.000 0.820 22 P HA -0.010 nan 4.420 nan 0.000 0.235 22 P C 1.146 178.395 177.300 -0.084 0.000 1.177 22 P CA 0.454 63.512 63.100 -0.069 0.000 0.785 22 P CB 0.028 31.682 31.700 -0.077 0.000 0.885 23 V N 0.720 120.585 119.914 -0.082 0.000 2.287 23 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 23 V C 2.627 178.666 176.094 -0.092 0.000 1.053 23 V CA 2.420 64.666 62.300 -0.090 0.000 1.027 23 V CB -1.843 29.972 31.823 -0.013 0.000 0.646 23 V HN 0.181 nan 8.190 nan 0.000 0.447 24 G N 1.407 110.171 108.800 -0.060 0.000 2.639 24 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 24 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 24 G C 0.111 174.975 174.900 -0.061 0.000 1.267 24 G CA 1.423 46.492 45.100 -0.051 0.000 0.801 24 G HN 0.557 nan 8.290 nan 0.000 0.592 25 P HA -0.104 nan 4.420 nan 0.000 0.216 25 P C 2.038 179.297 177.300 -0.068 0.000 1.150 25 P CA 2.189 65.253 63.100 -0.061 0.000 0.843 25 P CB -0.261 31.407 31.700 -0.053 0.000 0.787 26 A N -0.401 122.370 122.820 -0.082 0.000 1.858 26 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 26 A C 2.208 179.749 177.584 -0.071 0.000 1.190 26 A CA 1.790 53.775 52.037 -0.087 0.000 0.617 26 A CB -1.446 17.468 19.000 -0.144 0.000 0.827 26 A HN 0.130 nan 8.150 nan 0.000 0.443 27 L N -0.723 120.415 121.223 -0.141 0.000 2.249 27 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 27 L C 2.730 179.568 176.870 -0.053 0.000 1.090 27 L CA 1.255 56.007 54.840 -0.147 0.000 0.802 27 L CB -0.941 40.929 42.059 -0.316 0.000 0.947 27 L HN 0.378 nan 8.230 nan 0.000 0.453 28 G N 0.145 108.907 108.800 -0.064 0.000 2.476 28 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 28 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 28 G C 1.425 176.286 174.900 -0.064 0.000 1.164 28 G CA 0.983 46.054 45.100 -0.048 0.000 0.768 28 G HN 0.597 nan 8.290 nan 0.000 0.560 29 Q N -0.730 119.001 119.800 -0.115 0.000 2.364 29 Q HA -0.087 4.253 4.340 -0.000 0.000 0.209 29 Q C 1.454 177.236 176.000 -0.364 0.000 0.977 29 Q CA 1.605 57.268 55.803 -0.233 0.000 0.885 29 Q CB -0.345 28.218 28.738 -0.292 0.000 0.941 29 Q HN 0.664 nan 8.270 nan 0.000 0.464 30 H N -0.878 118.163 119.070 -0.047 0.000 2.594 30 H HA 0.328 4.884 4.556 -0.000 0.000 0.279 30 H C 0.805 176.127 175.328 -0.011 0.000 1.042 30 H CA 0.185 56.213 56.048 -0.034 0.000 1.177 30 H CB 1.286 31.016 29.762 -0.053 0.000 1.524 30 H HN 0.466 nan 8.280 nan 0.000 0.537 31 G N 0.712 109.549 108.800 0.061 0.000 2.155 31 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 31 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 31 G C 0.581 175.536 174.900 0.092 0.000 0.983 31 G CA 0.228 45.364 45.100 0.060 0.000 0.676 31 G HN 0.676 nan 8.290 nan 0.000 0.528 32 A N -0.371 122.503 122.820 0.090 0.000 2.366 32 A HA 0.548 4.868 4.320 -0.000 0.000 0.249 32 A C 0.757 178.409 177.584 0.113 0.000 1.084 32 A CA 0.098 52.216 52.037 0.134 0.000 0.794 32 A CB 0.276 19.284 19.000 0.014 0.000 1.034 32 A HN 0.461 nan 8.150 nan 0.000 0.491 33 N N 1.268 120.148 118.700 0.301 0.000 2.448 33 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 33 N C 0.994 176.589 175.510 0.142 0.000 1.136 33 N CA 0.030 53.248 53.050 0.280 0.000 0.953 33 N CB 0.124 38.852 38.487 0.403 0.000 1.251 33 N HN 0.586 nan 8.380 nan 0.000 0.502 34 I N 2.502 123.101 120.570 0.048 0.000 2.127 34 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 34 I C 2.150 178.327 176.117 0.100 0.000 1.075 34 I CA 1.069 62.380 61.300 0.019 0.000 1.334 34 I CB -0.014 37.988 38.000 0.004 0.000 1.040 34 I HN 0.510 nan 8.210 nan 0.000 0.405 35 M N -0.189 119.476 119.600 0.109 0.000 2.229 35 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 35 M C 2.138 178.534 176.300 0.160 0.000 1.063 35 M CA 1.537 56.901 55.300 0.107 0.000 1.114 35 M CB -1.082 31.568 32.600 0.084 0.000 1.387 35 M HN 0.274 nan 8.290 nan 0.000 0.420 36 E N -0.637 119.720 120.200 0.262 0.000 2.077 36 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 36 E C 1.838 178.722 176.600 0.474 0.000 0.989 36 E CA 1.143 57.772 56.400 0.382 0.000 0.800 36 E CB -0.249 29.772 29.700 0.534 0.000 0.746 36 E HN 0.400 nan 8.360 nan 0.000 0.452 37 F N 1.255 121.355 119.950 0.249 0.000 2.113 37 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 37 F C 2.119 177.933 175.800 0.024 0.000 1.103 37 F CA 0.973 59.000 58.000 0.044 0.000 1.248 37 F CB -0.382 38.343 39.000 -0.458 0.000 0.999 37 F HN -0.229 nan 8.300 nan 0.000 0.475 38 V N 0.387 120.217 119.914 -0.141 0.000 2.392 38 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 38 V C 2.389 178.420 176.094 -0.104 0.000 1.059 38 V CA 2.278 64.459 62.300 -0.199 0.000 1.051 38 V CB -0.735 31.059 31.823 -0.048 0.000 0.658 38 V HN 0.216 nan 8.190 nan 0.000 0.455 39 K N 0.199 120.595 120.400 -0.007 0.000 2.167 39 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 39 K C 2.080 178.709 176.600 0.048 0.000 1.052 39 K CA 1.202 57.507 56.287 0.030 0.000 0.956 39 K CB -0.454 32.086 32.500 0.067 0.000 0.735 39 K HN 0.411 nan 8.250 nan 0.000 0.451 40 A N -0.289 122.589 122.820 0.095 0.000 1.897 40 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 40 A C 2.095 179.781 177.584 0.169 0.000 1.181 40 A CA 1.135 53.313 52.037 0.235 0.000 0.620 40 A CB -0.730 18.601 19.000 0.552 0.000 0.821 40 A HN 0.394 nan 8.150 nan 0.000 0.443 41 F N 1.479 121.192 119.950 -0.395 0.000 2.084 41 F HA -0.165 4.362 4.527 -0.000 0.000 0.296 41 F C 1.914 177.583 175.800 -0.217 0.000 1.111 41 F CA 2.060 59.745 58.000 -0.527 0.000 1.224 41 F CB -0.248 38.104 39.000 -1.080 0.000 0.991 41 F HN 0.193 nan 8.300 nan 0.000 0.471 42 N N 0.714 119.367 118.700 -0.077 0.000 2.364 42 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 42 N C 1.795 177.243 175.510 -0.103 0.000 1.022 42 N CA 1.175 54.175 53.050 -0.083 0.000 0.883 42 N CB -0.652 37.839 38.487 0.006 0.000 0.965 42 N HN 0.459 nan 8.380 nan 0.000 0.438 43 A N 0.568 123.349 122.820 -0.065 0.000 1.897 43 A HA 0.176 4.496 4.320 -0.000 0.000 0.215 43 A C 2.248 179.794 177.584 -0.062 0.000 1.181 43 A CA 1.473 53.488 52.037 -0.036 0.000 0.620 43 A CB -0.660 18.348 19.000 0.013 0.000 0.821 43 A HN 0.267 nan 8.150 nan 0.000 0.443 44 A N -0.405 122.367 122.820 -0.080 0.000 2.066 44 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 44 A C 1.922 179.393 177.584 -0.188 0.000 1.157 44 A CA 1.956 53.941 52.037 -0.086 0.000 0.670 44 A CB -0.764 18.249 19.000 0.021 0.000 0.804 44 A HN 0.774 nan 8.150 nan 0.000 0.453 45 T N -4.587 109.780 114.554 -0.312 0.000 3.228 45 T HA 0.616 4.966 4.350 -0.000 0.000 0.278 45 T C 1.089 175.685 174.700 -0.173 0.000 1.014 45 T CA 0.539 62.448 62.100 -0.319 0.000 0.904 45 T CB 0.559 69.056 68.868 -0.618 0.000 1.110 45 T HN 0.333 nan 8.240 nan 0.000 0.541 46 A N 3.136 125.886 122.820 -0.117 0.000 1.935 46 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 46 A C 2.391 179.945 177.584 -0.050 0.000 1.178 46 A CA 0.901 52.898 52.037 -0.067 0.000 0.640 46 A CB -0.459 18.512 19.000 -0.049 0.000 0.825 46 A HN 0.667 nan 8.150 nan 0.000 0.447 47 N N 0.966 119.636 118.700 -0.051 0.000 2.223 47 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 47 N C 1.451 176.941 175.510 -0.033 0.000 1.016 47 N CA 1.726 54.754 53.050 -0.036 0.000 0.863 47 N CB -0.640 37.827 38.487 -0.033 0.000 0.983 47 N HN 0.688 nan 8.380 nan 0.000 0.429 48 M N -0.290 119.284 119.600 -0.044 0.000 2.306 48 M HA 0.466 4.946 4.480 -0.000 0.000 0.211 48 M C 0.697 176.980 176.300 -0.027 0.000 1.261 48 M CA 0.307 55.587 55.300 -0.033 0.000 1.867 48 M CB -0.416 32.161 32.600 -0.038 0.000 1.104 48 M HN 0.072 nan 8.290 nan 0.000 0.901 49 G N 0.068 108.854 108.800 -0.023 0.000 2.931 49 G HA2 0.152 4.112 3.960 -0.000 0.000 0.675 49 G HA3 0.152 4.112 3.960 -0.000 0.000 0.675 49 G C -0.520 174.381 174.900 0.001 0.000 1.339 49 G CA -0.100 44.993 45.100 -0.012 0.000 0.866 49 G HN 0.899 nan 8.290 nan 0.000 0.616 50 D N -1.681 118.726 120.400 0.011 0.000 2.394 50 D HA -0.120 4.520 4.640 -0.000 0.000 0.169 50 D C 1.318 177.630 176.300 0.021 0.000 1.214 50 D CA 3.123 57.132 54.000 0.016 0.000 1.131 50 D CB -1.066 39.740 40.800 0.010 0.000 1.157 50 D HN 1.931 nan 8.370 nan 0.000 0.455 51 A N 0.204 123.036 122.820 0.019 0.000 2.351 51 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 51 A C 0.484 178.093 177.584 0.042 0.000 1.087 51 A CA -0.238 51.813 52.037 0.024 0.000 0.798 51 A CB 0.362 19.372 19.000 0.016 0.000 1.033 51 A HN 0.267 nan 8.150 nan 0.000 0.488 52 I N 1.873 122.470 120.570 0.045 0.000 2.496 52 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 52 I C -0.272 175.895 176.117 0.083 0.000 1.080 52 I CA -0.019 61.319 61.300 0.063 0.000 1.404 52 I CB 0.463 38.491 38.000 0.047 0.000 1.403 52 I HN 0.191 nan 8.210 nan 0.000 0.539 53 V N 8.339 128.335 119.914 0.137 0.000 2.325 53 V HA 0.274 4.394 4.120 -0.000 0.000 0.280 53 V C -2.317 173.899 176.094 0.204 0.000 1.016 53 V CA -1.641 60.766 62.300 0.178 0.000 0.818 53 V CB 1.529 33.485 31.823 0.222 0.000 1.019 53 V HN 0.600 nan 8.190 nan 0.000 0.434 54 P HA 0.237 nan 4.420 nan 0.000 0.271 54 P C -0.723 176.680 177.300 0.172 0.000 1.220 54 P CA 0.137 63.310 63.100 0.120 0.000 0.768 54 P CB 1.332 33.081 31.700 0.082 0.000 0.848 55 V N 3.587 123.600 119.914 0.164 0.000 2.686 55 V HA 0.294 4.414 4.120 -0.000 0.000 0.306 55 V C -0.816 175.359 176.094 0.136 0.000 1.065 55 V CA -0.599 61.837 62.300 0.227 0.000 0.894 55 V CB 1.876 33.914 31.823 0.358 0.000 1.004 55 V HN 0.393 nan 8.190 nan 0.000 0.424 56 E N 6.037 126.335 120.200 0.163 0.000 2.073 56 E HA 0.410 4.760 4.350 -0.000 0.000 0.269 56 E C -1.193 175.476 176.600 0.114 0.000 0.917 56 E CA -0.502 55.952 56.400 0.090 0.000 0.757 56 E CB 1.660 31.404 29.700 0.073 0.000 1.111 56 E HN 0.561 nan 8.360 nan 0.000 0.410 57 I N 2.435 123.006 120.570 0.002 0.000 2.342 57 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 57 I C 0.392 176.453 176.117 -0.094 0.000 1.010 57 I CA -0.040 61.244 61.300 -0.027 0.000 1.308 57 I CB 1.506 39.311 38.000 -0.325 0.000 1.400 57 I HN 0.199 nan 8.210 nan 0.000 0.488 58 T N 7.225 121.741 114.554 -0.064 0.000 2.767 58 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 58 T C -0.021 174.425 174.700 -0.422 0.000 0.963 58 T CA -0.247 61.697 62.100 -0.260 0.000 1.019 58 T CB 0.480 69.191 68.868 -0.261 0.000 0.923 58 T HN 0.248 nan 8.240 nan 0.000 0.468 59 I N 3.295 123.572 120.570 -0.488 0.000 2.433 59 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 59 I C -0.669 175.184 176.117 -0.440 0.000 1.001 59 I CA -0.966 60.107 61.300 -0.378 0.000 1.119 59 I CB 1.308 39.172 38.000 -0.226 0.000 1.289 59 I HN 0.586 nan 8.210 nan 0.000 0.438 60 Y N 3.070 123.394 120.300 0.040 0.000 2.612 60 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 60 Y C 1.452 177.371 175.900 0.033 0.000 1.227 60 Y CA -0.488 57.628 58.100 0.027 0.000 1.356 60 Y CB 0.484 38.960 38.460 0.028 0.000 1.534 60 Y HN 0.565 nan 8.280 nan 0.000 0.576 61 A N 0.200 123.151 122.820 0.217 0.000 1.898 61 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 61 A C 1.378 179.030 177.584 0.114 0.000 1.181 61 A CA 1.936 54.049 52.037 0.126 0.000 0.620 61 A CB -0.950 18.106 19.000 0.094 0.000 0.819 61 A HN 0.806 nan 8.150 nan 0.000 0.442 62 D N -1.860 118.613 120.400 0.121 0.000 2.325 62 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 62 D C 0.623 176.993 176.300 0.117 0.000 1.122 62 D CA 0.030 54.085 54.000 0.093 0.000 0.850 62 D CB -0.436 40.398 40.800 0.057 0.000 0.921 62 D HN 0.504 nan 8.370 nan 0.000 0.513 63 R N -1.018 119.576 120.500 0.156 0.000 3.919 63 R HA -0.149 4.191 4.340 -0.000 0.000 0.412 63 R C 0.163 176.613 176.300 0.250 0.000 1.102 63 R CA 0.891 57.098 56.100 0.178 0.000 1.082 63 R CB -2.769 27.615 30.300 0.140 0.000 1.671 63 R HN 0.469 nan 8.270 nan 0.000 0.540 64 S N 0.629 116.483 115.700 0.257 0.000 2.655 64 S HA 0.707 5.177 4.470 -0.000 0.000 0.265 64 S C 0.062 174.924 174.600 0.436 0.000 1.240 64 S CA -0.446 57.894 58.200 0.233 0.000 0.986 64 S CB 0.965 64.224 63.200 0.099 0.000 0.985 64 S HN 0.380 nan 8.310 nan 0.000 0.562 65 F N -2.324 117.799 119.950 0.287 0.000 2.654 65 F HA 0.805 5.332 4.527 0.000 0.000 0.308 65 F C -0.868 175.115 175.800 0.305 0.000 1.108 65 F CA -0.832 57.317 58.000 0.247 0.000 0.957 65 F CB 1.377 40.453 39.000 0.126 0.000 1.309 65 F HN 0.812 nan 8.300 nan 0.000 0.446 66 T N 0.261 115.096 114.554 0.469 0.000 2.916 66 T HA 0.797 5.147 4.350 -0.000 0.000 0.305 66 T C -1.201 173.705 174.700 0.342 0.000 1.119 66 T CA -0.759 61.526 62.100 0.308 0.000 1.008 66 T CB 2.048 71.013 68.868 0.162 0.000 1.129 66 T HN 1.011 nan 8.240 nan 0.000 0.480 67 F N -0.691 119.416 119.950 0.262 0.000 2.640 67 F HA 0.925 5.452 4.527 -0.000 0.000 0.324 67 F C -1.526 174.379 175.800 0.175 0.000 1.077 67 F CA -1.674 56.460 58.000 0.224 0.000 0.965 67 F CB 1.290 40.500 39.000 0.351 0.000 1.351 67 F HN 0.424 nan 8.300 nan 0.000 0.487 68 V N 1.258 121.404 119.914 0.386 0.000 2.419 68 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 68 V C -0.330 175.946 176.094 0.303 0.000 1.017 68 V CA -0.517 61.928 62.300 0.241 0.000 0.844 68 V CB 1.235 33.139 31.823 0.135 0.000 1.011 68 V HN 1.073 nan 8.190 nan 0.000 0.429 69 T N 2.336 117.076 114.554 0.310 0.000 2.913 69 T HA 0.695 5.045 4.350 -0.000 0.000 0.287 69 T C -0.377 174.409 174.700 0.145 0.000 1.008 69 T CA -0.627 61.627 62.100 0.257 0.000 1.067 69 T CB 1.991 70.988 68.868 0.215 0.000 0.996 69 T HN 0.557 nan 8.240 nan 0.000 0.513 70 K N 0.332 120.806 120.400 0.124 0.000 2.263 70 K HA 0.690 5.010 4.320 -0.000 0.000 0.249 70 K C -0.920 175.718 176.600 0.062 0.000 1.076 70 K CA -1.075 55.260 56.287 0.081 0.000 0.884 70 K CB 2.210 34.755 32.500 0.075 0.000 1.394 70 K HN 0.869 nan 8.250 nan 0.000 0.476 71 T N -1.068 113.514 114.554 0.046 0.000 3.011 71 T HA 0.707 5.057 4.350 -0.000 0.000 0.303 71 T C -1.791 172.927 174.700 0.030 0.000 0.997 71 T CA -0.900 61.221 62.100 0.034 0.000 1.007 71 T CB 1.178 70.060 68.868 0.023 0.000 1.017 71 T HN 0.729 nan 8.240 nan 0.000 0.443 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P CA 0.000 63.120 63.100 0.034 0.000 0.800 72 P CB 0.000 31.716 31.700 0.026 0.000 0.726