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 2fif_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.224 176.300 -0.127 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 2.276 121.978 119.800 -0.163 0.000 2.278 2 Q HA 0.785 5.125 4.340 -0.000 0.000 0.257 2 Q C -1.060 174.697 176.000 -0.405 0.000 0.928 2 Q CA -0.684 54.935 55.803 -0.308 0.000 0.932 2 Q CB 2.249 30.784 28.738 -0.338 0.000 1.221 2 Q HN 0.664 nan 8.270 nan 0.000 0.434 3 I N -1.498 118.784 120.570 -0.481 0.000 2.892 3 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 3 I C -1.192 174.553 176.117 -0.619 0.000 1.078 3 I CA -1.110 59.923 61.300 -0.445 0.000 1.032 3 I CB 1.625 39.490 38.000 -0.224 0.000 1.229 3 I HN 0.282 nan 8.210 nan 0.000 0.435 4 F N 2.898 122.821 119.950 -0.044 0.000 2.508 4 F HA 0.683 5.210 4.527 -0.000 0.000 0.325 4 F C -0.250 175.509 175.800 -0.067 0.000 1.090 4 F CA -0.983 56.987 58.000 -0.048 0.000 0.945 4 F CB 2.214 41.189 39.000 -0.042 0.000 1.156 4 F HN 0.113 nan 8.300 nan 0.000 0.463 5 V N 2.943 122.915 119.914 0.097 0.000 2.357 5 V HA 0.266 4.386 4.120 -0.000 0.000 0.281 5 V C -0.237 175.838 176.094 -0.032 0.000 1.015 5 V CA -1.129 61.173 62.300 0.003 0.000 0.827 5 V CB 1.200 33.018 31.823 -0.008 0.000 1.018 5 V HN 0.654 nan 8.190 nan 0.000 0.432 6 K N 2.531 122.839 120.400 -0.153 0.000 2.297 6 K HA 0.389 4.709 4.320 -0.000 0.000 0.286 6 K C 0.152 176.685 176.600 -0.112 0.000 1.053 6 K CA -0.023 56.163 56.287 -0.168 0.000 0.940 6 K CB 1.098 33.426 32.500 -0.288 0.000 1.019 6 K HN 0.683 nan 8.250 nan 0.000 0.475 7 T N 3.068 117.606 114.554 -0.027 0.000 2.918 7 T HA 0.259 4.609 4.350 -0.000 0.000 0.283 7 T C 1.351 176.076 174.700 0.041 0.000 1.001 7 T CA -0.602 61.508 62.100 0.017 0.000 1.041 7 T CB 0.576 69.453 68.868 0.015 0.000 1.028 7 T HN 0.595 nan 8.240 nan 0.000 0.511 8 L N 2.467 123.725 121.223 0.059 0.000 2.552 8 L HA 0.043 4.383 4.340 -0.000 0.000 0.227 8 L C 2.509 179.401 176.870 0.036 0.000 1.146 8 L CA 0.503 55.379 54.840 0.061 0.000 0.858 8 L CB -0.550 41.544 42.059 0.058 0.000 0.969 8 L HN 0.730 nan 8.230 nan 0.000 0.451 9 T N -0.754 113.815 114.554 0.026 0.000 2.821 9 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 9 T C 1.613 176.322 174.700 0.016 0.000 1.046 9 T CA 1.367 63.477 62.100 0.018 0.000 1.139 9 T CB 0.062 68.939 68.868 0.014 0.000 0.871 9 T HN 0.593 nan 8.240 nan 0.000 0.454 10 G N 0.529 109.339 108.800 0.016 0.000 2.813 10 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.194 10 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.194 10 G C 0.088 174.989 174.900 0.002 0.000 1.010 10 G CA -0.383 44.723 45.100 0.010 0.000 0.771 10 G HN 0.471 nan 8.290 nan 0.000 0.485 11 K N 1.650 122.052 120.400 0.004 0.000 2.350 11 K HA 0.498 4.818 4.320 -0.000 0.000 0.279 11 K C -0.654 175.947 176.600 0.001 0.000 1.027 11 K CA 0.363 56.652 56.287 0.004 0.000 0.969 11 K CB 0.398 32.902 32.500 0.008 0.000 0.954 11 K HN 0.073 nan 8.250 nan 0.000 0.474 12 T N 5.380 119.939 114.554 0.008 0.000 2.758 12 T HA 0.330 4.680 4.350 -0.000 0.000 0.285 12 T C -0.204 174.539 174.700 0.072 0.000 0.981 12 T CA -0.740 61.378 62.100 0.029 0.000 0.965 12 T CB 0.438 69.313 68.868 0.011 0.000 0.927 12 T HN 0.330 nan 8.240 nan 0.000 0.448 13 I N 3.692 124.305 120.570 0.070 0.000 2.395 13 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 13 I C 0.921 177.089 176.117 0.084 0.000 1.023 13 I CA -0.565 60.769 61.300 0.057 0.000 1.350 13 I CB 0.285 38.296 38.000 0.018 0.000 1.409 13 I HN 0.507 nan 8.210 nan 0.000 0.507 14 T N 7.458 122.047 114.554 0.057 0.000 2.806 14 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 14 T C -0.059 174.584 174.700 -0.095 0.000 0.966 14 T CA -0.395 61.688 62.100 -0.028 0.000 1.060 14 T CB 1.099 69.978 68.868 0.017 0.000 0.927 14 T HN 0.216 nan 8.240 nan 0.000 0.485 15 L N 2.512 123.622 121.223 -0.188 0.000 2.408 15 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 15 L C -0.239 176.532 176.870 -0.165 0.000 0.986 15 L CA -0.826 53.928 54.840 -0.144 0.000 0.820 15 L CB 2.101 44.085 42.059 -0.126 0.000 1.303 15 L HN 0.489 nan 8.230 nan 0.000 0.411 16 E N 2.358 122.492 120.200 -0.111 0.000 2.081 16 E HA 0.600 4.950 4.350 -0.000 0.000 0.281 16 E C -0.978 175.572 176.600 -0.083 0.000 0.986 16 E CA -0.432 55.909 56.400 -0.098 0.000 0.796 16 E CB 0.968 30.626 29.700 -0.070 0.000 1.085 16 E HN 0.399 nan 8.360 nan 0.000 0.398 17 V N 0.896 120.756 119.914 -0.090 0.000 3.156 17 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 17 V C -0.658 175.398 176.094 -0.062 0.000 1.208 17 V CA -0.939 61.317 62.300 -0.073 0.000 1.063 17 V CB 2.175 33.948 31.823 -0.083 0.000 1.098 17 V HN 0.501 nan 8.190 nan 0.000 0.452 18 E N 0.578 120.748 120.200 -0.050 0.000 2.256 18 E HA 0.474 4.824 4.350 -0.000 0.000 0.267 18 E C -2.378 174.198 176.600 -0.040 0.000 0.892 18 E CA -2.069 54.306 56.400 -0.041 0.000 0.775 18 E CB 2.131 31.812 29.700 -0.031 0.000 1.207 18 E HN 0.465 nan 8.360 nan 0.000 0.420 19 P HA -0.173 nan 4.420 nan 0.000 0.218 19 P C 1.253 178.539 177.300 -0.023 0.000 1.148 19 P CA 1.529 64.610 63.100 -0.032 0.000 0.822 19 P CB 0.248 31.931 31.700 -0.027 0.000 0.784 20 S N -2.350 113.337 115.700 -0.021 0.000 2.481 20 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 20 S C 0.707 175.299 174.600 -0.013 0.000 0.996 20 S CA 0.205 58.395 58.200 -0.017 0.000 0.942 20 S CB -1.083 62.108 63.200 -0.016 0.000 0.768 20 S HN 0.038 nan 8.310 nan 0.000 0.520 21 D N 2.865 123.256 120.400 -0.016 0.000 2.488 21 D HA 0.164 4.804 4.640 -0.000 0.000 0.238 21 D C 0.432 176.733 176.300 0.002 0.000 1.138 21 D CA 0.651 54.644 54.000 -0.012 0.000 0.873 21 D CB 0.861 41.648 40.800 -0.022 0.000 1.183 21 D HN 0.276 nan 8.370 nan 0.000 0.458 22 T N 1.579 116.137 114.554 0.006 0.000 2.828 22 T HA 0.090 4.440 4.350 -0.000 0.000 0.290 22 T C 1.829 176.545 174.700 0.027 0.000 1.019 22 T CA -0.883 61.230 62.100 0.023 0.000 1.031 22 T CB 0.431 69.310 68.868 0.018 0.000 1.001 22 T HN 0.128 nan 8.240 nan 0.000 0.531 23 I N 2.117 122.718 120.570 0.051 0.000 2.226 23 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 23 I C 2.504 178.632 176.117 0.018 0.000 1.100 23 I CA 1.766 63.090 61.300 0.039 0.000 1.374 23 I CB -1.404 36.635 38.000 0.064 0.000 1.057 23 I HN 0.900 nan 8.210 nan 0.000 0.413 24 E N 0.747 120.959 120.200 0.021 0.000 2.204 24 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 24 E C 1.895 178.497 176.600 0.004 0.000 0.990 24 E CA 1.441 57.848 56.400 0.012 0.000 0.821 24 E CB -0.646 29.062 29.700 0.013 0.000 0.750 24 E HN 0.558 nan 8.360 nan 0.000 0.477 25 N N 0.787 119.488 118.700 0.003 0.000 2.216 25 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 25 N C 1.856 177.359 175.510 -0.011 0.000 1.017 25 N CA 1.203 54.250 53.050 -0.005 0.000 0.861 25 N CB 0.213 38.697 38.487 -0.006 0.000 0.986 25 N HN 0.121 nan 8.380 nan 0.000 0.428 26 V N 1.795 121.701 119.914 -0.013 0.000 2.307 26 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 26 V C 2.246 178.329 176.094 -0.018 0.000 1.045 26 V CA 1.450 63.737 62.300 -0.023 0.000 1.024 26 V CB -0.381 31.424 31.823 -0.030 0.000 0.651 26 V HN 0.281 nan 8.190 nan 0.000 0.449 27 K N 0.268 120.661 120.400 -0.011 0.000 2.152 27 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 27 K C 2.240 178.836 176.600 -0.006 0.000 1.048 27 K CA 1.463 57.745 56.287 -0.007 0.000 0.933 27 K CB -0.352 32.147 32.500 -0.001 0.000 0.721 27 K HN 0.494 nan 8.250 nan 0.000 0.447 28 A N 1.686 124.502 122.820 -0.007 0.000 1.897 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 28 A C 1.871 179.449 177.584 -0.010 0.000 1.181 28 A CA 1.274 53.307 52.037 -0.007 0.000 0.620 28 A CB -0.191 18.805 19.000 -0.006 0.000 0.821 28 A HN 0.158 nan 8.150 nan 0.000 0.443 29 K N -0.555 119.836 120.400 -0.015 0.000 2.209 29 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 29 K C 1.633 178.223 176.600 -0.018 0.000 1.048 29 K CA 1.243 57.518 56.287 -0.020 0.000 0.940 29 K CB -0.275 32.208 32.500 -0.028 0.000 0.729 29 K HN 0.546 nan 8.250 nan 0.000 0.451 30 I N 0.741 121.301 120.570 -0.016 0.000 2.286 30 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 30 I C 2.750 178.863 176.117 -0.007 0.000 1.104 30 I CA 0.971 62.264 61.300 -0.011 0.000 1.397 30 I CB -0.146 37.848 38.000 -0.010 0.000 1.072 30 I HN 0.240 nan 8.210 nan 0.000 0.417 31 Q N 1.137 120.933 119.800 -0.006 0.000 2.020 31 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 31 Q C 1.701 177.699 176.000 -0.004 0.000 0.982 31 Q CA 2.216 58.017 55.803 -0.003 0.000 0.838 31 Q CB -0.179 28.557 28.738 -0.003 0.000 0.899 31 Q HN 0.621 nan 8.270 nan 0.000 0.423 32 D N -0.721 119.676 120.400 -0.006 0.000 2.348 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 32 D C 1.327 177.623 176.300 -0.006 0.000 0.970 32 D CA 0.726 54.723 54.000 -0.006 0.000 0.889 32 D CB 0.051 40.847 40.800 -0.007 0.000 0.912 32 D HN 0.231 nan 8.370 nan 0.000 0.524 33 K N -0.331 120.065 120.400 -0.006 0.000 2.141 33 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 33 K C 2.005 178.603 176.600 -0.002 0.000 1.045 33 K CA 0.398 56.682 56.287 -0.005 0.000 0.971 33 K CB 0.534 33.029 32.500 -0.008 0.000 0.795 33 K HN -0.035 nan 8.250 nan 0.000 0.459 34 E N -1.203 118.996 120.200 -0.001 0.000 2.152 34 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 34 E C 1.202 177.802 176.600 0.001 0.000 0.934 34 E CA 1.129 57.529 56.400 0.001 0.000 0.869 34 E CB 1.048 30.750 29.700 0.002 0.000 0.842 34 E HN 0.429 nan 8.360 nan 0.000 0.472 35 G N 0.873 109.673 108.800 0.001 0.000 2.367 35 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.181 35 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.181 35 G C 0.165 175.066 174.900 0.002 0.000 1.000 35 G CA -0.073 45.027 45.100 0.001 0.000 0.693 35 G HN 0.116 nan 8.290 nan 0.000 0.480 36 I N 3.501 124.073 120.570 0.002 0.000 2.587 36 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 36 I C -1.788 174.330 176.117 0.003 0.000 1.134 36 I CA -1.568 59.734 61.300 0.003 0.000 1.410 36 I CB 0.557 38.560 38.000 0.005 0.000 1.392 36 I HN -0.105 nan 8.210 nan 0.000 0.545 37 P HA 0.018 nan 4.420 nan 0.000 0.265 37 P C -2.037 175.265 177.300 0.003 0.000 1.193 37 P CA -0.874 62.227 63.100 0.003 0.000 0.765 37 P CB 0.117 31.819 31.700 0.003 0.000 0.823 38 P HA -0.181 nan 4.420 nan 0.000 0.217 38 P C 0.969 178.272 177.300 0.005 0.000 1.150 38 P CA 1.440 64.542 63.100 0.003 0.000 0.832 38 P CB -0.170 31.531 31.700 0.002 0.000 0.787 39 D N -0.594 119.810 120.400 0.005 0.000 2.312 39 D HA -0.159 4.481 4.640 -0.000 0.000 0.211 39 D C 1.387 177.691 176.300 0.007 0.000 0.964 39 D CA 0.967 54.971 54.000 0.006 0.000 0.877 39 D CB -0.810 39.994 40.800 0.006 0.000 0.924 39 D HN 0.271 nan 8.370 nan 0.000 0.515 40 Q N -0.446 119.358 119.800 0.006 0.000 2.282 40 Q HA 0.152 4.492 4.340 -0.000 0.000 0.206 40 Q C 0.128 176.133 176.000 0.008 0.000 0.878 40 Q CA -0.122 55.686 55.803 0.007 0.000 0.944 40 Q CB 0.683 29.425 28.738 0.006 0.000 1.100 40 Q HN 0.364 nan 8.270 nan 0.000 0.509 41 Q N 0.839 120.644 119.800 0.008 0.000 2.235 41 Q HA 0.418 4.758 4.340 -0.000 0.000 0.250 41 Q C -0.624 175.381 176.000 0.009 0.000 0.909 41 Q CA -0.047 55.761 55.803 0.008 0.000 0.910 41 Q CB 1.250 29.991 28.738 0.006 0.000 1.223 41 Q HN 0.025 nan 8.270 nan 0.000 0.432 42 R N 2.230 122.737 120.500 0.012 0.000 2.483 42 R HA 0.427 4.767 4.340 -0.000 0.000 0.303 42 R C -1.095 175.214 176.300 0.015 0.000 0.987 42 R CA -0.440 55.666 56.100 0.010 0.000 0.881 42 R CB 1.183 31.490 30.300 0.012 0.000 1.177 42 R HN 0.427 nan 8.270 nan 0.000 0.451 43 L N 4.305 125.529 121.223 0.002 0.000 2.307 43 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 43 L C -0.405 176.467 176.870 0.003 0.000 1.051 43 L CA -0.875 53.968 54.840 0.005 0.000 0.804 43 L CB 1.167 43.213 42.059 -0.021 0.000 1.197 43 L HN 0.427 nan 8.230 nan 0.000 0.431 44 I N 3.208 123.814 120.570 0.059 0.000 2.465 44 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 44 I C -0.849 175.370 176.117 0.170 0.000 1.014 44 I CA -0.103 61.238 61.300 0.068 0.000 1.093 44 I CB 1.815 39.850 38.000 0.058 0.000 1.267 44 I HN 0.282 nan 8.210 nan 0.000 0.431 45 F N 5.582 125.489 119.950 -0.071 0.000 2.596 45 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 45 F C 0.417 176.203 175.800 -0.023 0.000 1.116 45 F CA -0.442 57.538 58.000 -0.034 0.000 0.957 45 F CB 1.898 40.859 39.000 -0.065 0.000 1.250 45 F HN 0.652 nan 8.300 nan 0.000 0.444 46 A N 3.376 125.718 122.820 -0.797 0.000 2.822 46 A HA 0.169 4.489 4.320 -0.000 0.000 0.287 46 A C 1.477 178.926 177.584 -0.224 0.000 1.479 46 A CA 1.500 53.192 52.037 -0.575 0.000 0.779 46 A CB -2.294 16.391 19.000 -0.525 0.000 1.022 46 A HN 2.774 nan 8.150 nan 0.000 0.532 47 G N -2.242 106.456 108.800 -0.170 0.000 2.176 47 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.252 47 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.252 47 G C -0.125 174.744 174.900 -0.050 0.000 1.024 47 G CA 1.050 46.093 45.100 -0.095 0.000 0.755 47 G HN 1.274 nan 8.290 nan 0.000 0.507 48 K N -0.308 120.068 120.400 -0.039 0.000 2.469 48 K HA 0.441 4.760 4.320 -0.000 0.000 0.254 48 K C -0.128 176.455 176.600 -0.030 0.000 0.939 48 K CA -0.728 55.555 56.287 -0.007 0.000 0.812 48 K CB 1.580 34.107 32.500 0.045 0.000 1.301 48 K HN 0.356 nan 8.250 nan 0.000 0.433 49 Q N 1.768 121.557 119.800 -0.019 0.000 2.256 49 Q HA 0.386 4.726 4.340 -0.000 0.000 0.254 49 Q C -0.288 175.668 176.000 -0.074 0.000 0.916 49 Q CA -0.510 55.272 55.803 -0.035 0.000 0.932 49 Q CB 1.039 29.774 28.738 -0.005 0.000 1.207 49 Q HN 0.321 nan 8.270 nan 0.000 0.426 50 L N 2.357 123.490 121.223 -0.150 0.000 2.281 50 L HA 0.250 4.590 4.340 -0.000 0.000 0.285 50 L C 0.518 177.381 176.870 -0.012 0.000 1.074 50 L CA -0.204 54.480 54.840 -0.261 0.000 0.817 50 L CB 0.444 42.274 42.059 -0.382 0.000 1.168 50 L HN 0.577 nan 8.230 nan 0.000 0.434 51 E N 2.559 122.854 120.200 0.158 0.000 2.313 51 E HA -0.009 4.341 4.350 -0.000 0.000 0.276 51 E C 0.035 176.710 176.600 0.126 0.000 1.031 51 E CA -0.653 55.834 56.400 0.145 0.000 0.857 51 E CB 1.163 30.965 29.700 0.170 0.000 1.040 51 E HN 0.554 nan 8.360 nan 0.000 0.408 52 D N 3.516 123.960 120.400 0.074 0.000 2.116 52 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 52 D C 1.448 177.782 176.300 0.057 0.000 0.998 52 D CA 1.487 55.520 54.000 0.055 0.000 0.836 52 D CB -0.164 40.657 40.800 0.035 0.000 0.951 52 D HN 0.714 nan 8.370 nan 0.000 0.449 53 G N 0.240 109.072 108.800 0.053 0.000 2.848 53 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.208 53 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.208 53 G C 0.886 175.810 174.900 0.040 0.000 1.152 53 G CA -0.041 45.082 45.100 0.038 0.000 0.789 53 G HN 0.005 nan 8.290 nan 0.000 0.531 54 R N 0.126 120.671 120.500 0.076 0.000 2.596 54 R HA 0.480 4.820 4.340 -0.000 0.000 0.267 54 R C 0.259 176.612 176.300 0.088 0.000 1.026 54 R CA -0.192 55.946 56.100 0.063 0.000 1.087 54 R CB 0.913 31.271 30.300 0.097 0.000 1.132 54 R HN 0.207 nan 8.270 nan 0.000 0.531 55 T N -1.829 112.743 114.554 0.031 0.000 2.945 55 T HA 0.211 4.561 4.350 -0.000 0.000 0.286 55 T C 1.439 176.198 174.700 0.099 0.000 1.025 55 T CA -0.855 61.271 62.100 0.044 0.000 1.039 55 T CB 0.959 69.824 68.868 -0.004 0.000 1.068 55 T HN 0.144 nan 8.240 nan 0.000 0.497 56 L N 2.125 123.397 121.223 0.082 0.000 1.997 56 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 56 L C 3.094 179.995 176.870 0.052 0.000 1.074 56 L CA 2.667 57.551 54.840 0.073 0.000 0.763 56 L CB -1.730 40.315 42.059 -0.024 0.000 0.890 56 L HN 1.033 nan 8.230 nan 0.000 0.434 57 S N -1.463 114.237 115.700 0.000 0.000 2.420 57 S HA -0.206 4.264 4.470 -0.000 0.000 0.237 57 S C 1.606 176.180 174.600 -0.043 0.000 1.023 57 S CA 1.310 59.499 58.200 -0.017 0.000 0.991 57 S CB -0.587 62.599 63.200 -0.025 0.000 0.792 57 S HN 0.451 nan 8.310 nan 0.000 0.488 58 D N 0.635 120.968 120.400 -0.113 0.000 2.264 58 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 58 D C 0.593 176.676 176.300 -0.362 0.000 0.966 58 D CA 1.012 54.840 54.000 -0.288 0.000 0.864 58 D CB -0.240 40.279 40.800 -0.468 0.000 0.933 58 D HN 0.666 nan 8.370 nan 0.000 0.499 59 Y N -0.029 120.292 120.300 0.035 0.000 2.555 59 Y HA 0.190 4.740 4.550 0.000 0.000 0.259 59 Y C 0.795 176.775 175.900 0.133 0.000 1.179 59 Y CA -0.459 57.703 58.100 0.104 0.000 1.230 59 Y CB -0.417 38.125 38.460 0.137 0.000 1.146 59 Y HN -0.093 nan 8.280 nan 0.000 0.526 60 N N 1.015 119.804 118.700 0.150 0.000 2.714 60 N HA -0.249 4.491 4.740 -0.000 0.000 0.250 60 N C -0.671 174.875 175.510 0.060 0.000 1.117 60 N CA -0.006 53.114 53.050 0.116 0.000 0.719 60 N CB -0.879 37.703 38.487 0.157 0.000 1.081 60 N HN 0.373 nan 8.380 nan 0.000 0.557 61 I N 2.081 122.593 120.570 -0.097 0.000 2.574 61 I HA -0.060 4.110 4.170 -0.000 0.000 0.291 61 I C 1.209 177.231 176.117 -0.158 0.000 1.131 61 I CA 0.604 61.690 61.300 -0.357 0.000 1.352 61 I CB 0.252 37.955 38.000 -0.495 0.000 1.431 61 I HN 0.199 nan 8.210 nan 0.000 0.543 62 Q N 5.858 125.606 119.800 -0.086 0.000 2.239 62 Q HA 0.313 4.653 4.340 -0.000 0.000 0.193 62 Q C 0.068 176.044 176.000 -0.040 0.000 1.004 62 Q CA -1.066 54.718 55.803 -0.033 0.000 1.040 62 Q CB 0.942 29.691 28.738 0.018 0.000 1.149 62 Q HN 0.492 nan 8.270 nan 0.000 0.535 63 K N 0.362 120.751 120.400 -0.018 0.000 2.436 63 K HA -0.039 4.281 4.320 -0.000 0.000 0.275 63 K C -0.334 176.280 176.600 0.024 0.000 0.999 63 K CA 0.136 56.412 56.287 -0.019 0.000 0.980 63 K CB 0.567 33.061 32.500 -0.009 0.000 0.919 63 K HN 0.592 nan 8.250 nan 0.000 0.484 64 E N 0.036 120.252 120.200 0.026 0.000 3.413 64 E HA -0.163 4.187 4.350 -0.000 0.000 0.300 64 E C -1.089 175.651 176.600 0.234 0.000 0.891 64 E CA 1.038 57.544 56.400 0.177 0.000 1.050 64 E CB -1.401 28.415 29.700 0.192 0.000 1.534 64 E HN 0.655 nan 8.360 nan 0.000 0.436 65 S N 0.077 115.847 115.700 0.117 0.000 2.564 65 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 65 S C 0.079 174.806 174.600 0.212 0.000 1.333 65 S CA 0.173 58.456 58.200 0.138 0.000 1.048 65 S CB 1.220 64.365 63.200 -0.091 0.000 0.900 65 S HN 0.205 nan 8.310 nan 0.000 0.505 66 T N 4.445 119.171 114.554 0.288 0.000 2.770 66 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 66 T C -0.134 174.733 174.700 0.278 0.000 0.988 66 T CA -0.527 61.722 62.100 0.249 0.000 0.957 66 T CB 0.298 69.268 68.868 0.170 0.000 0.930 66 T HN 0.347 nan 8.240 nan 0.000 0.443 67 L N 2.470 123.786 121.223 0.154 0.000 2.365 67 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 67 L C -0.201 176.680 176.870 0.019 0.000 1.033 67 L CA -1.232 53.719 54.840 0.186 0.000 0.802 67 L CB 0.855 42.966 42.059 0.085 0.000 1.267 67 L HN 0.603 nan 8.230 nan 0.000 0.457 68 H N 0.055 119.178 119.070 0.088 0.000 2.679 68 H HA 0.640 5.196 4.556 -0.000 0.000 0.367 68 H C -1.206 174.141 175.328 0.031 0.000 1.162 68 H CA -0.534 55.545 56.048 0.051 0.000 1.181 68 H CB 2.303 32.087 29.762 0.036 0.000 1.693 68 H HN 0.285 nan 8.280 nan 0.000 0.538 69 L N 2.581 123.878 121.223 0.123 0.000 2.356 69 L HA 0.557 4.897 4.340 -0.000 0.000 0.277 69 L C -1.512 175.400 176.870 0.070 0.000 0.996 69 L CA -0.619 54.263 54.840 0.069 0.000 0.822 69 L CB 1.422 43.501 42.059 0.033 0.000 1.256 69 L HN 0.443 nan 8.230 nan 0.000 0.413 70 V N 5.971 125.914 119.914 0.050 0.000 2.417 70 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 70 V C -0.368 175.740 176.094 0.024 0.000 1.024 70 V CA -0.741 61.581 62.300 0.036 0.000 0.861 70 V CB 1.629 33.468 31.823 0.027 0.000 0.985 70 V HN 0.495 nan 8.190 nan 0.000 0.436 71 L N 5.456 126.692 121.223 0.021 0.000 2.276 71 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 71 L C 0.675 177.552 176.870 0.012 0.000 1.061 71 L CA 0.095 54.945 54.840 0.015 0.000 0.807 71 L CB 0.714 42.782 42.059 0.014 0.000 1.177 71 L HN 0.595 nan 8.230 nan 0.000 0.429 72 R N 2.233 122.739 120.500 0.010 0.000 2.539 72 R HA 0.476 4.816 4.340 -0.000 0.000 0.275 72 R C -0.507 175.797 176.300 0.007 0.000 1.077 72 R CA -0.607 55.498 56.100 0.008 0.000 1.097 72 R CB 0.884 31.188 30.300 0.008 0.000 1.018 72 R HN 0.322 nan 8.270 nan 0.000 0.483 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502