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 2fcm_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEXIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.812 176.870 -0.096 0.000 0.000 1 L CA 0.000 54.798 54.840 -0.070 0.000 0.000 1 L CB 0.000 42.020 42.059 -0.065 0.000 0.000 2 Q N 4.237 123.959 119.800 -0.131 0.000 2.235 2 Q HA 0.834 5.174 4.340 -0.001 0.000 0.250 2 Q C -0.661 175.160 176.000 -0.298 0.000 0.909 2 Q CA -0.536 55.150 55.803 -0.195 0.000 0.910 2 Q CB 2.339 30.950 28.738 -0.212 0.000 1.223 2 Q HN 0.702 nan 8.270 nan 0.000 0.432 3 I N -2.015 118.359 120.570 -0.326 0.000 3.074 3 I HA 0.592 4.762 4.170 -0.001 0.000 0.310 3 I C -1.244 174.626 176.117 -0.411 0.000 1.153 3 I CA -1.190 59.879 61.300 -0.385 0.000 0.993 3 I CB 1.757 39.644 38.000 -0.188 0.000 1.237 3 I HN 0.387 nan 8.210 nan 0.000 0.443 4 F N 2.287 122.243 119.950 0.010 0.000 2.432 4 F HA 0.716 5.243 4.527 -0.000 0.000 0.329 4 F C -0.158 175.648 175.800 0.010 0.000 1.076 4 F CA -1.141 56.864 58.000 0.008 0.000 1.018 4 F CB 2.103 41.107 39.000 0.008 0.000 1.201 4 F HN 0.098 nan 8.300 nan 0.000 0.489 5 V N 2.312 122.346 119.914 0.199 0.000 2.409 5 V HA 0.214 4.333 4.120 -0.001 0.000 0.290 5 V C -0.258 175.874 176.094 0.063 0.000 1.017 5 V CA -1.278 61.089 62.300 0.111 0.000 0.841 5 V CB 1.514 33.383 31.823 0.076 0.000 1.003 5 V HN 0.635 nan 8.190 nan 0.000 0.426 6 K N 3.877 124.276 120.400 -0.001 0.000 2.363 6 K HA 0.239 4.558 4.320 -0.001 0.000 0.289 6 K C 0.700 177.277 176.600 -0.038 0.000 1.063 6 K CA -0.044 56.175 56.287 -0.113 0.000 0.967 6 K CB 0.467 32.737 32.500 -0.384 0.000 0.987 6 K HN 0.927 nan 8.250 nan 0.000 0.473 7 T N 0.541 115.093 114.554 -0.003 0.000 2.833 7 T HA 0.176 4.526 4.350 -0.001 0.000 0.292 7 T C 1.531 176.268 174.700 0.062 0.000 1.031 7 T CA -0.713 61.411 62.100 0.041 0.000 0.937 7 T CB 0.443 69.328 68.868 0.027 0.000 1.256 7 T HN 0.529 nan 8.240 nan 0.000 0.551 8 L N 0.635 121.894 121.223 0.059 0.000 2.465 8 L HA 0.036 4.376 4.340 -0.001 0.000 0.224 8 L C 2.888 179.783 176.870 0.042 0.000 1.145 8 L CA 1.170 56.045 54.840 0.059 0.000 0.834 8 L CB -0.927 41.156 42.059 0.041 0.000 0.944 8 L HN 0.964 nan 8.230 nan 0.000 0.451 9 T N -4.312 110.258 114.554 0.027 0.000 3.067 9 T HA 0.176 4.526 4.350 -0.001 0.000 0.261 9 T C 1.585 176.291 174.700 0.010 0.000 1.110 9 T CA 0.708 62.818 62.100 0.016 0.000 1.113 9 T CB 0.547 69.420 68.868 0.009 0.000 0.917 9 T HN 0.439 nan 8.240 nan 0.000 0.499 10 G N 1.275 110.079 108.800 0.007 0.000 2.232 10 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.226 10 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.226 10 G C 0.148 175.023 174.900 -0.042 0.000 0.996 10 G CA -0.036 45.054 45.100 -0.015 0.000 0.626 10 G HN 0.647 nan 8.290 nan 0.000 0.509 11 K N 0.582 120.964 120.400 -0.031 0.000 2.132 11 K HA 0.546 4.866 4.320 -0.001 0.000 0.240 11 K C -0.233 176.336 176.600 -0.052 0.000 1.036 11 K CA 0.388 56.650 56.287 -0.040 0.000 0.888 11 K CB 0.471 32.957 32.500 -0.022 0.000 1.071 11 K HN 0.109 nan 8.250 nan 0.000 0.502 12 T N 1.704 116.222 114.554 -0.061 0.000 2.792 12 T HA 0.426 4.775 4.350 -0.001 0.000 0.280 12 T C 0.024 174.726 174.700 0.003 0.000 0.990 12 T CA -0.749 61.319 62.100 -0.052 0.000 0.960 12 T CB 0.449 69.231 68.868 -0.144 0.000 0.939 12 T HN 0.482 nan 8.240 nan 0.000 0.439 13 I N -0.210 120.398 120.570 0.063 0.000 2.947 13 I HA 0.789 4.959 4.170 -0.001 0.000 0.314 13 I C -0.238 175.997 176.117 0.196 0.000 1.028 13 I CA -0.806 60.550 61.300 0.094 0.000 1.077 13 I CB 1.746 39.783 38.000 0.061 0.000 1.274 13 I HN 0.325 nan 8.210 nan 0.000 0.485 14 T N 3.990 118.651 114.554 0.178 0.000 2.859 14 T HA 0.671 5.021 4.350 -0.001 0.000 0.281 14 T C -0.632 174.095 174.700 0.044 0.000 1.005 14 T CA -0.361 61.835 62.100 0.159 0.000 1.025 14 T CB 1.554 70.523 68.868 0.169 0.000 0.977 14 T HN 0.275 nan 8.240 nan 0.000 0.458 15 L N 2.529 123.741 121.223 -0.020 0.000 2.365 15 L HA 0.519 4.859 4.340 -0.001 0.000 0.273 15 L C -0.168 176.666 176.870 -0.060 0.000 1.000 15 L CA -0.814 54.008 54.840 -0.031 0.000 0.819 15 L CB 1.824 43.866 42.059 -0.029 0.000 1.284 15 L HN 0.570 nan 8.230 nan 0.000 0.418 16 E N 2.598 122.773 120.200 -0.043 0.000 2.152 16 E HA 0.551 4.900 4.350 -0.001 0.000 0.285 16 E C -0.833 175.741 176.600 -0.044 0.000 1.043 16 E CA -0.292 56.079 56.400 -0.047 0.000 0.839 16 E CB 0.785 30.466 29.700 -0.032 0.000 1.069 16 E HN 0.373 nan 8.360 nan 0.000 0.399 17 V N 0.622 120.504 119.914 -0.053 0.000 3.119 17 V HA 0.668 4.788 4.120 -0.001 0.000 0.311 17 V C -0.334 175.734 176.094 -0.043 0.000 1.259 17 V CA -0.961 61.312 62.300 -0.046 0.000 1.067 17 V CB 1.823 33.613 31.823 -0.055 0.000 1.123 17 V HN 0.638 nan 8.190 nan 0.000 0.463 18 E N 0.554 120.732 120.200 -0.036 0.000 2.256 18 E HA 0.454 4.804 4.350 -0.001 0.000 0.267 18 E C -2.148 174.431 176.600 -0.034 0.000 0.892 18 E CA -1.996 54.385 56.400 -0.032 0.000 0.775 18 E CB 2.517 32.202 29.700 -0.024 0.000 1.207 18 E HN 0.526 nan 8.360 nan 0.000 0.420 19 P HA -0.202 nan 4.420 nan 0.000 0.218 19 P C 0.653 177.937 177.300 -0.028 0.000 1.154 19 P CA 1.500 64.580 63.100 -0.033 0.000 0.872 19 P CB 0.258 31.941 31.700 -0.027 0.000 0.790 20 S N -2.078 113.609 115.700 -0.022 0.000 2.540 20 S HA 0.059 4.529 4.470 -0.001 0.000 0.218 20 S C 0.450 175.042 174.600 -0.013 0.000 0.977 20 S CA -0.270 57.920 58.200 -0.018 0.000 0.918 20 S CB -0.505 62.685 63.200 -0.017 0.000 0.806 20 S HN 0.163 nan 8.310 nan 0.000 0.496 21 D N 3.832 124.223 120.400 -0.015 0.000 2.548 21 D HA 0.010 4.650 4.640 -0.001 0.000 0.231 21 D C 0.832 177.131 176.300 -0.001 0.000 1.142 21 D CA 0.809 54.802 54.000 -0.011 0.000 0.866 21 D CB 0.727 41.516 40.800 -0.017 0.000 1.190 21 D HN 0.338 nan 8.370 nan 0.000 0.469 22 T N -0.499 114.058 114.554 0.006 0.000 2.788 22 T HA 0.163 4.513 4.350 -0.001 0.000 0.287 22 T C 1.883 176.595 174.700 0.020 0.000 1.007 22 T CA -0.933 61.179 62.100 0.020 0.000 1.005 22 T CB 0.772 69.651 68.868 0.019 0.000 1.012 22 T HN 0.162 nan 8.240 nan 0.000 0.530 23 I N 0.223 120.815 120.570 0.037 0.000 2.286 23 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 23 I C 2.570 178.693 176.117 0.010 0.000 1.115 23 I CA 1.387 62.698 61.300 0.018 0.000 1.392 23 I CB -1.518 36.499 38.000 0.029 0.000 1.065 23 I HN 0.816 nan 8.210 nan 0.000 0.418 24 E N 1.642 121.851 120.200 0.016 0.000 2.058 24 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 24 E C 1.928 178.532 176.600 0.005 0.000 0.997 24 E CA 1.578 57.984 56.400 0.011 0.000 0.801 24 E CB -0.062 29.646 29.700 0.013 0.000 0.746 24 E HN 0.354 nan 8.360 nan 0.000 0.450 25 N N -0.409 118.294 118.700 0.004 0.000 2.166 25 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 25 N C 1.782 177.289 175.510 -0.004 0.000 1.019 25 N CA 1.274 54.324 53.050 -0.001 0.000 0.856 25 N CB -0.361 38.124 38.487 -0.003 0.000 0.993 25 N HN 0.080 nan 8.380 nan 0.000 0.426 26 V N 1.375 121.285 119.914 -0.007 0.000 2.343 26 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 26 V C 2.080 178.171 176.094 -0.004 0.000 1.051 26 V CA 1.494 63.787 62.300 -0.011 0.000 1.036 26 V CB -0.336 31.474 31.823 -0.021 0.000 0.654 26 V HN 0.312 nan 8.190 nan 0.000 0.451 27 K N 0.112 120.512 120.400 -0.000 0.000 2.148 27 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 27 K C 2.292 178.895 176.600 0.005 0.000 1.050 27 K CA 1.191 57.480 56.287 0.004 0.000 0.942 27 K CB -0.354 32.149 32.500 0.005 0.000 0.724 27 K HN 0.472 nan 8.250 nan 0.000 0.446 28 A N 1.983 124.805 122.820 0.003 0.000 1.908 28 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 28 A C 1.829 179.414 177.584 0.003 0.000 1.181 28 A CA 1.626 53.665 52.037 0.003 0.000 0.627 28 A CB -0.246 18.755 19.000 0.001 0.000 0.818 28 A HN 0.204 nan 8.150 nan 0.000 0.445 29 K N -0.597 119.803 120.400 0.001 0.000 2.116 29 K HA 0.132 4.452 4.320 -0.001 0.000 0.203 29 K C 1.711 178.315 176.600 0.007 0.000 1.052 29 K CA 1.132 57.420 56.287 0.002 0.000 0.952 29 K CB -0.251 32.247 32.500 -0.002 0.000 0.729 29 K HN 0.486 nan 8.250 nan 0.000 0.446 30 I N 1.592 122.168 120.570 0.009 0.000 2.361 30 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 30 I C 2.760 178.886 176.117 0.014 0.000 1.133 30 I CA 1.173 62.482 61.300 0.015 0.000 1.413 30 I CB -0.175 37.835 38.000 0.018 0.000 1.073 30 I HN 0.281 nan 8.210 nan 0.000 0.424 31 Q N 0.905 120.712 119.800 0.011 0.000 2.124 31 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 31 Q C 1.575 177.581 176.000 0.009 0.000 0.977 31 Q CA 1.766 57.575 55.803 0.010 0.000 0.850 31 Q CB 0.107 28.849 28.738 0.008 0.000 0.901 31 Q HN 0.434 nan 8.270 nan 0.000 0.429 32 D N 0.293 120.699 120.400 0.009 0.000 2.123 32 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 32 D C 1.578 177.884 176.300 0.010 0.000 0.976 32 D CA 1.079 55.084 54.000 0.008 0.000 0.831 32 D CB 0.035 40.839 40.800 0.006 0.000 0.974 32 D HN 0.257 nan 8.370 nan 0.000 0.469 33 K N -0.020 120.387 120.400 0.012 0.000 2.217 33 K HA -0.012 4.307 4.320 -0.001 0.000 0.202 33 K C 0.778 177.387 176.600 0.014 0.000 1.051 33 K CA 0.623 56.918 56.287 0.014 0.000 0.952 33 K CB 0.429 32.939 32.500 0.018 0.000 0.736 33 K HN 0.102 nan 8.250 nan 0.000 0.453 37 P HA 0.190 nan 4.420 nan 0.000 0.269 37 P C -2.112 175.192 177.300 0.007 0.000 1.215 37 P CA -1.126 61.978 63.100 0.007 0.000 0.780 37 P CB 0.228 31.931 31.700 0.006 0.000 0.898 38 P HA -0.202 nan 4.420 nan 0.000 0.216 38 P C 0.931 178.235 177.300 0.006 0.000 1.153 38 P CA 1.643 64.747 63.100 0.007 0.000 0.858 38 P CB -0.290 31.414 31.700 0.006 0.000 0.789 39 D N -0.825 119.579 120.400 0.006 0.000 2.371 39 D HA -0.144 4.496 4.640 -0.001 0.000 0.221 39 D C 1.153 177.456 176.300 0.005 0.000 0.986 39 D CA 0.699 54.702 54.000 0.006 0.000 0.899 39 D CB -0.604 40.199 40.800 0.005 0.000 0.902 39 D HN 0.323 nan 8.370 nan 0.000 0.530 40 Q N -0.164 119.639 119.800 0.005 0.000 2.247 40 Q HA 0.140 4.480 4.340 -0.001 0.000 0.204 40 Q C 0.054 176.057 176.000 0.005 0.000 0.872 40 Q CA -0.060 55.746 55.803 0.005 0.000 0.951 40 Q CB 0.696 29.437 28.738 0.005 0.000 1.099 40 Q HN 0.358 nan 8.270 nan 0.000 0.501 41 Q N 1.187 120.990 119.800 0.006 0.000 2.256 41 Q HA 0.419 4.758 4.340 -0.001 0.000 0.257 41 Q C -0.665 175.337 176.000 0.004 0.000 0.936 41 Q CA -0.386 55.422 55.803 0.008 0.000 0.903 41 Q CB 1.911 30.656 28.738 0.011 0.000 1.263 41 Q HN 0.033 nan 8.270 nan 0.000 0.440 42 R N 3.210 123.711 120.500 0.001 0.000 2.437 42 R HA 0.470 4.810 4.340 -0.001 0.000 0.310 42 R C -1.477 174.822 176.300 -0.002 0.000 0.955 42 R CA -0.444 55.653 56.100 -0.006 0.000 0.851 42 R CB 0.807 31.097 30.300 -0.015 0.000 1.161 42 R HN 0.576 nan 8.270 nan 0.000 0.446 43 L N 5.843 127.062 121.223 -0.007 0.000 2.287 43 L HA 0.471 4.811 4.340 -0.001 0.000 0.287 43 L C -0.480 176.387 176.870 -0.005 0.000 1.022 43 L CA -1.014 53.828 54.840 0.003 0.000 0.814 43 L CB 1.568 43.617 42.059 -0.016 0.000 1.217 43 L HN 0.536 nan 8.230 nan 0.000 0.420 44 I N 3.625 124.218 120.570 0.038 0.000 2.441 44 I HA 0.374 4.544 4.170 -0.001 0.000 0.295 44 I C -0.635 175.562 176.117 0.133 0.000 0.994 44 I CA -0.495 60.829 61.300 0.041 0.000 1.144 44 I CB 1.601 39.608 38.000 0.011 0.000 1.314 44 I HN 0.357 nan 8.210 nan 0.000 0.445 45 F N 5.505 125.415 119.950 -0.067 0.000 2.539 45 F HA 0.652 5.179 4.527 -0.000 0.000 0.328 45 F C 0.535 176.326 175.800 -0.014 0.000 1.148 45 F CA -0.727 57.249 58.000 -0.041 0.000 0.940 45 F CB 1.382 40.326 39.000 -0.094 0.000 1.194 45 F HN 0.722 nan 8.300 nan 0.000 0.438 46 A N 4.138 126.616 122.820 -0.570 0.000 2.610 46 A HA 0.162 4.482 4.320 -0.001 0.000 0.299 46 A C 1.623 179.093 177.584 -0.191 0.000 1.487 46 A CA 1.390 53.152 52.037 -0.459 0.000 0.743 46 A CB -2.129 16.464 19.000 -0.678 0.000 1.070 46 A HN 2.724 nan 8.150 nan 0.000 0.439 47 G N -1.438 107.301 108.800 -0.102 0.000 2.175 47 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.265 47 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.265 47 G C 0.130 175.015 174.900 -0.026 0.000 0.979 47 G CA 1.322 46.392 45.100 -0.050 0.000 0.663 47 G HN 1.221 nan 8.290 nan 0.000 0.533 48 K N 0.009 120.401 120.400 -0.013 0.000 2.164 48 K HA 0.449 4.768 4.320 -0.001 0.000 0.258 48 K C 0.114 176.709 176.600 -0.007 0.000 0.951 48 K CA -0.675 55.622 56.287 0.017 0.000 0.844 48 K CB 1.753 34.295 32.500 0.071 0.000 1.099 48 K HN 0.257 nan 8.250 nan 0.000 0.435 49 Q N 3.102 122.899 119.800 -0.006 0.000 2.286 49 Q HA 0.213 4.553 4.340 -0.001 0.000 0.257 49 Q C -0.996 174.960 176.000 -0.074 0.000 0.941 49 Q CA -0.303 55.484 55.803 -0.027 0.000 0.912 49 Q CB 0.592 29.329 28.738 -0.002 0.000 1.192 49 Q HN 0.446 nan 8.270 nan 0.000 0.410 50 L N 3.778 124.913 121.223 -0.147 0.000 2.289 50 L HA 0.383 4.723 4.340 -0.001 0.000 0.285 50 L C -0.016 176.823 176.870 -0.052 0.000 1.049 50 L CA -0.693 53.972 54.840 -0.292 0.000 0.804 50 L CB 1.226 43.059 42.059 -0.376 0.000 1.195 50 L HN 0.550 nan 8.230 nan 0.000 0.428 51 E N 1.746 122.012 120.200 0.111 0.000 2.216 51 E HA 0.103 4.453 4.350 -0.001 0.000 0.279 51 E C -0.081 176.586 176.600 0.111 0.000 0.997 51 E CA -0.476 55.997 56.400 0.122 0.000 0.817 51 E CB 1.850 31.644 29.700 0.156 0.000 1.096 51 E HN 0.464 nan 8.360 nan 0.000 0.393 52 D N 2.368 122.805 120.400 0.063 0.000 2.123 52 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 52 D C 1.681 178.013 176.300 0.052 0.000 0.992 52 D CA 1.538 55.566 54.000 0.047 0.000 0.833 52 D CB -0.067 40.751 40.800 0.029 0.000 0.954 52 D HN 0.698 nan 8.370 nan 0.000 0.455 53 G N -0.246 108.585 108.800 0.052 0.000 2.484 53 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.218 53 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.218 53 G C 1.049 175.974 174.900 0.042 0.000 1.130 53 G CA 0.033 45.156 45.100 0.037 0.000 0.784 53 G HN 0.144 nan 8.290 nan 0.000 0.543 54 R N -0.647 119.901 120.500 0.080 0.000 2.580 54 R HA 0.571 4.911 4.340 -0.001 0.000 0.267 54 R C -0.182 176.174 176.300 0.093 0.000 1.125 54 R CA 0.010 56.148 56.100 0.063 0.000 1.188 54 R CB 0.569 30.905 30.300 0.061 0.000 1.155 54 R HN -0.002 nan 8.270 nan 0.000 0.586 55 T N 0.963 115.541 114.554 0.039 0.000 2.888 55 T HA 0.275 4.625 4.350 -0.001 0.000 0.284 55 T C 1.440 176.195 174.700 0.093 0.000 1.017 55 T CA -0.629 61.495 62.100 0.039 0.000 1.022 55 T CB 1.006 69.866 68.868 -0.013 0.000 1.013 55 T HN 0.390 nan 8.240 nan 0.000 0.465 56 L N 1.481 122.740 121.223 0.060 0.000 2.043 56 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 56 L C 2.829 179.704 176.870 0.008 0.000 1.075 56 L CA 1.251 56.107 54.840 0.026 0.000 0.752 56 L CB -0.649 41.380 42.059 -0.050 0.000 0.891 56 L HN 0.647 nan 8.230 nan 0.000 0.432 57 S N -0.168 115.523 115.700 -0.015 0.000 2.372 57 S HA -0.238 4.231 4.470 -0.001 0.000 0.227 57 S C 1.569 176.143 174.600 -0.043 0.000 1.044 57 S CA 1.910 60.094 58.200 -0.027 0.000 1.050 57 S CB -0.312 62.870 63.200 -0.030 0.000 0.901 57 S HN 0.461 nan 8.310 nan 0.000 0.447 58 D N -0.367 119.978 120.400 -0.090 0.000 2.221 58 D HA -0.101 4.539 4.640 -0.001 0.000 0.204 58 D C 0.800 176.929 176.300 -0.286 0.000 0.982 58 D CA 1.135 55.001 54.000 -0.222 0.000 0.857 58 D CB -0.281 40.294 40.800 -0.375 0.000 0.934 58 D HN 0.614 nan 8.370 nan 0.000 0.475 59 Y N -0.144 120.140 120.300 -0.027 0.000 2.571 59 Y HA 0.133 4.683 4.550 -0.000 0.000 0.275 59 Y C 0.599 176.501 175.900 0.005 0.000 1.179 59 Y CA -0.580 57.523 58.100 0.005 0.000 1.242 59 Y CB -0.081 38.369 38.460 -0.016 0.000 1.126 59 Y HN -0.218 nan 8.280 nan 0.000 0.524 60 N N 1.178 119.926 118.700 0.080 0.000 2.721 60 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 60 N C -0.637 174.878 175.510 0.008 0.000 1.072 60 N CA 0.426 53.510 53.050 0.058 0.000 0.710 60 N CB -1.293 37.255 38.487 0.102 0.000 0.993 60 N HN 0.437 nan 8.380 nan 0.000 0.547 61 I N 0.738 121.224 120.570 -0.140 0.000 2.496 61 I HA 0.055 4.224 4.170 -0.001 0.000 0.285 61 I C 1.060 177.086 176.117 -0.153 0.000 1.080 61 I CA 0.199 61.290 61.300 -0.348 0.000 1.404 61 I CB 0.694 38.377 38.000 -0.528 0.000 1.403 61 I HN 0.291 nan 8.210 nan 0.000 0.539 62 Q N 5.326 125.067 119.800 -0.098 0.000 2.893 62 Q HA 0.365 4.705 4.340 -0.001 0.000 0.331 62 Q C -0.777 175.187 176.000 -0.061 0.000 0.893 62 Q CA -1.255 54.514 55.803 -0.055 0.000 0.783 62 Q CB 0.956 29.688 28.738 -0.011 0.000 1.440 62 Q HN 0.387 nan 8.270 nan 0.000 0.508 63 K N 0.630 120.996 120.400 -0.057 0.000 2.513 63 K HA -0.211 4.109 4.320 -0.001 0.000 0.275 63 K C -0.546 176.004 176.600 -0.083 0.000 1.025 63 K CA 1.646 57.884 56.287 -0.081 0.000 1.125 63 K CB -0.107 32.366 32.500 -0.045 0.000 0.843 63 K HN 0.751 nan 8.250 nan 0.000 0.486 64 E N 0.764 120.832 120.200 -0.220 0.000 3.370 64 E HA -0.214 4.135 4.350 -0.001 0.000 0.291 64 E C -0.802 175.814 176.600 0.026 0.000 0.916 64 E CA 0.754 57.012 56.400 -0.237 0.000 0.981 64 E CB -1.150 28.598 29.700 0.079 0.000 1.498 64 E HN 0.648 nan 8.360 nan 0.000 0.452 65 S N 0.780 116.489 115.700 0.014 0.000 2.560 65 S HA 0.170 4.639 4.470 -0.001 0.000 0.284 65 S C 0.262 175.006 174.600 0.240 0.000 1.327 65 S CA 0.193 58.505 58.200 0.187 0.000 1.055 65 S CB 1.095 64.359 63.200 0.108 0.000 0.868 65 S HN 0.150 nan 8.310 nan 0.000 0.506 66 T N 4.382 119.151 114.554 0.359 0.000 2.771 66 T HA 0.459 4.809 4.350 -0.001 0.000 0.281 66 T C -0.151 174.735 174.700 0.310 0.000 0.982 66 T CA -0.567 61.722 62.100 0.317 0.000 0.978 66 T CB 0.369 69.377 68.868 0.234 0.000 0.930 66 T HN 0.344 nan 8.240 nan 0.000 0.447 67 L N 2.724 124.085 121.223 0.229 0.000 2.343 67 L HA 0.464 4.803 4.340 -0.001 0.000 0.275 67 L C 0.261 177.240 176.870 0.182 0.000 1.056 67 L CA -0.967 54.006 54.840 0.221 0.000 0.804 67 L CB 0.986 43.116 42.059 0.119 0.000 1.203 67 L HN 0.691 nan 8.230 nan 0.000 0.440 68 H N 2.337 121.455 119.070 0.081 0.000 2.519 68 H HA 0.353 4.909 4.556 -0.001 0.000 0.316 68 H C -0.731 174.615 175.328 0.030 0.000 1.065 68 H CA -1.001 55.074 56.048 0.044 0.000 1.264 68 H CB 1.648 31.425 29.762 0.025 0.000 1.413 68 H HN 0.395 nan 8.280 nan 0.000 0.465 69 L N 6.504 127.893 121.223 0.277 0.000 2.290 69 L HA 0.323 4.663 4.340 -0.001 0.000 0.284 69 L C -1.331 175.603 176.870 0.106 0.000 1.078 69 L CA -0.154 54.772 54.840 0.142 0.000 0.815 69 L CB 0.685 42.807 42.059 0.104 0.000 1.162 69 L HN 0.385 nan 8.230 nan 0.000 0.435 70 V N 5.831 125.754 119.914 0.015 0.000 2.628 70 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 70 V C -0.170 175.919 176.094 -0.008 0.000 1.045 70 V CA -0.852 61.430 62.300 -0.029 0.000 0.905 70 V CB 1.689 33.462 31.823 -0.084 0.000 0.997 70 V HN 0.760 nan 8.190 nan 0.000 0.436 71 L N 4.708 125.928 121.223 -0.006 0.000 2.367 71 L HA 0.452 4.791 4.340 -0.001 0.000 0.275 71 L C 0.244 177.110 176.870 -0.007 0.000 1.129 71 L CA 0.370 55.209 54.840 -0.001 0.000 0.839 71 L CB 0.500 42.561 42.059 0.003 0.000 1.133 71 L HN 0.747 nan 8.230 nan 0.000 0.453 72 R N 5.342 125.840 120.500 -0.004 0.000 2.320 72 R HA 0.561 4.901 4.340 -0.001 0.000 0.319 72 R C -1.278 175.021 176.300 -0.002 0.000 0.969 72 R CA -0.555 55.542 56.100 -0.005 0.000 0.857 72 R CB 0.453 30.750 30.300 -0.004 0.000 1.160 72 R HN 0.762 nan 8.270 nan 0.000 0.491 73 L N 0.000 121.221 121.223 -0.003 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 73 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 73 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502