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 2g45_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.220 176.300 -0.133 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.084 0.000 0.000 2 Q N 2.363 122.054 119.800 -0.181 0.000 2.222 2 Q HA 0.877 5.217 4.340 -0.000 0.000 0.252 2 Q C -0.879 174.856 176.000 -0.443 0.000 0.926 2 Q CA -0.866 54.758 55.803 -0.298 0.000 0.899 2 Q CB 2.726 31.264 28.738 -0.333 0.000 1.250 2 Q HN 0.697 nan 8.270 nan 0.000 0.441 3 I N -2.225 118.035 120.570 -0.518 0.000 2.969 3 I HA 0.618 4.788 4.170 -0.000 0.000 0.307 3 I C -1.311 174.424 176.117 -0.637 0.000 1.149 3 I CA -1.205 59.772 61.300 -0.539 0.000 1.008 3 I CB 1.748 39.577 38.000 -0.286 0.000 1.232 3 I HN 0.387 nan 8.210 nan 0.000 0.435 4 F N 2.666 122.581 119.950 -0.058 0.000 2.507 4 F HA 0.773 5.300 4.527 0.000 0.000 0.327 4 F C -0.213 175.536 175.800 -0.086 0.000 1.068 4 F CA -1.089 56.875 58.000 -0.060 0.000 0.965 4 F CB 2.165 41.134 39.000 -0.051 0.000 1.192 4 F HN 0.121 nan 8.300 nan 0.000 0.476 5 V N 2.368 122.344 119.914 0.103 0.000 2.577 5 V HA 0.320 4.440 4.120 -0.000 0.000 0.303 5 V C -0.502 175.576 176.094 -0.026 0.000 1.042 5 V CA -1.267 61.032 62.300 -0.003 0.000 0.872 5 V CB 1.816 33.631 31.823 -0.013 0.000 0.998 5 V HN 0.566 nan 8.190 nan 0.000 0.423 6 K N 3.292 123.619 120.400 -0.123 0.000 2.297 6 K HA 0.391 4.711 4.320 -0.000 0.000 0.286 6 K C 0.552 177.143 176.600 -0.015 0.000 1.053 6 K CA -0.136 56.098 56.287 -0.088 0.000 0.940 6 K CB 1.707 34.108 32.500 -0.166 0.000 1.019 6 K HN 0.954 nan 8.250 nan 0.000 0.475 7 T N -0.674 113.884 114.554 0.007 0.000 2.771 7 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 7 T C 1.821 176.540 174.700 0.032 0.000 1.005 7 T CA -0.678 61.433 62.100 0.018 0.000 0.944 7 T CB 0.407 69.283 68.868 0.014 0.000 1.147 7 T HN 0.464 nan 8.240 nan 0.000 0.534 8 L N 0.562 121.801 121.223 0.027 0.000 2.127 8 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 8 L C 2.939 179.825 176.870 0.026 0.000 1.089 8 L CA 1.783 56.640 54.840 0.028 0.000 0.757 8 L CB -1.153 40.918 42.059 0.020 0.000 0.899 8 L HN 0.979 nan 8.230 nan 0.000 0.434 9 T N -4.169 110.398 114.554 0.021 0.000 3.107 9 T HA 0.278 4.628 4.350 -0.000 0.000 0.249 9 T C 1.439 176.150 174.700 0.019 0.000 1.096 9 T CA 0.488 62.598 62.100 0.017 0.000 1.012 9 T CB 0.680 69.555 68.868 0.012 0.000 0.977 9 T HN 0.489 nan 8.240 nan 0.000 0.527 10 G N 1.400 110.215 108.800 0.026 0.000 2.194 10 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 10 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 10 G C 0.019 174.926 174.900 0.012 0.000 0.987 10 G CA 0.163 45.280 45.100 0.028 0.000 0.635 10 G HN 0.855 nan 8.290 nan 0.000 0.520 11 K N 0.838 121.243 120.400 0.008 0.000 2.276 11 K HA 0.468 4.788 4.320 -0.000 0.000 0.259 11 K C -0.406 176.192 176.600 -0.002 0.000 1.001 11 K CA 0.498 56.786 56.287 0.001 0.000 0.927 11 K CB 0.280 32.782 32.500 0.005 0.000 0.969 11 K HN 0.043 nan 8.250 nan 0.000 0.490 12 T N 4.308 118.859 114.554 -0.006 0.000 2.770 12 T HA 0.384 4.734 4.350 -0.000 0.000 0.283 12 T C -0.262 174.464 174.700 0.043 0.000 0.988 12 T CA -0.699 61.404 62.100 0.004 0.000 0.957 12 T CB 0.210 69.053 68.868 -0.041 0.000 0.930 12 T HN 0.546 nan 8.240 nan 0.000 0.443 13 I N 0.183 120.793 120.570 0.066 0.000 2.693 13 I HA 0.769 4.939 4.170 -0.000 0.000 0.303 13 I C -0.383 175.808 176.117 0.123 0.000 1.025 13 I CA -0.808 60.535 61.300 0.072 0.000 1.086 13 I CB 2.203 40.223 38.000 0.033 0.000 1.268 13 I HN 0.311 nan 8.210 nan 0.000 0.440 14 T N 5.857 120.470 114.554 0.098 0.000 2.823 14 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 14 T C -0.308 174.366 174.700 -0.044 0.000 0.998 14 T CA -0.481 61.647 62.100 0.047 0.000 0.994 14 T CB 1.465 70.388 68.868 0.091 0.000 0.960 14 T HN 0.394 nan 8.240 nan 0.000 0.448 15 L N 2.082 123.233 121.223 -0.120 0.000 2.354 15 L HA 0.655 4.995 4.340 -0.000 0.000 0.269 15 L C -0.226 176.565 176.870 -0.132 0.000 1.005 15 L CA -1.177 53.601 54.840 -0.104 0.000 0.819 15 L CB 2.024 44.026 42.059 -0.095 0.000 1.311 15 L HN 0.465 nan 8.230 nan 0.000 0.423 16 E N 2.325 122.469 120.200 -0.093 0.000 2.109 16 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 16 E C -1.078 175.475 176.600 -0.079 0.000 0.954 16 E CA -0.484 55.863 56.400 -0.088 0.000 0.779 16 E CB 1.281 30.944 29.700 -0.062 0.000 1.093 16 E HN 0.396 nan 8.360 nan 0.000 0.401 17 V N 0.828 120.689 119.914 -0.089 0.000 3.182 17 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 17 V C -0.751 175.303 176.094 -0.067 0.000 1.240 17 V CA -0.983 61.272 62.300 -0.075 0.000 1.063 17 V CB 2.171 33.942 31.823 -0.087 0.000 1.076 17 V HN 0.484 nan 8.190 nan 0.000 0.446 18 E N 0.758 120.926 120.200 -0.053 0.000 2.244 18 E HA 0.500 4.850 4.350 -0.000 0.000 0.266 18 E C -2.341 174.233 176.600 -0.043 0.000 0.914 18 E CA -2.240 54.133 56.400 -0.044 0.000 0.794 18 E CB 2.088 31.769 29.700 -0.032 0.000 1.210 18 E HN 0.489 nan 8.360 nan 0.000 0.414 19 P HA -0.142 nan 4.420 nan 0.000 0.219 19 P C 0.989 178.277 177.300 -0.020 0.000 1.146 19 P CA 1.323 64.404 63.100 -0.032 0.000 0.808 19 P CB 0.281 31.966 31.700 -0.025 0.000 0.779 20 S N -2.850 112.839 115.700 -0.018 0.000 2.593 20 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 20 S C 0.613 175.207 174.600 -0.009 0.000 0.966 20 S CA -0.237 57.956 58.200 -0.012 0.000 0.914 20 S CB -0.770 62.422 63.200 -0.012 0.000 0.776 20 S HN -0.006 nan 8.310 nan 0.000 0.523 21 D N 3.757 124.148 120.400 -0.015 0.000 2.414 21 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 21 D C 0.676 176.975 176.300 -0.001 0.000 1.129 21 D CA 0.501 54.492 54.000 -0.014 0.000 0.885 21 D CB 1.389 42.173 40.800 -0.027 0.000 1.198 21 D HN 0.486 nan 8.370 nan 0.000 0.437 22 T N -0.839 113.718 114.554 0.004 0.000 2.849 22 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 22 T C 1.796 176.506 174.700 0.016 0.000 1.004 22 T CA -0.884 61.228 62.100 0.020 0.000 1.021 22 T CB 0.819 69.698 68.868 0.018 0.000 1.013 22 T HN 0.111 nan 8.240 nan 0.000 0.527 23 I N 0.843 121.433 120.570 0.033 0.000 2.264 23 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 23 I C 2.367 178.484 176.117 0.000 0.000 1.111 23 I CA 1.357 62.664 61.300 0.011 0.000 1.382 23 I CB -1.636 36.378 38.000 0.024 0.000 1.060 23 I HN 0.743 nan 8.210 nan 0.000 0.418 24 E N 0.961 121.166 120.200 0.009 0.000 2.077 24 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 24 E C 1.993 178.590 176.600 -0.004 0.000 0.989 24 E CA 1.124 57.526 56.400 0.003 0.000 0.800 24 E CB -0.241 29.463 29.700 0.007 0.000 0.746 24 E HN 0.424 nan 8.360 nan 0.000 0.452 25 N N 0.161 118.858 118.700 -0.006 0.000 2.069 25 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 25 N C 1.869 177.368 175.510 -0.019 0.000 1.031 25 N CA 1.127 54.170 53.050 -0.012 0.000 0.852 25 N CB -0.444 38.036 38.487 -0.013 0.000 1.018 25 N HN 0.030 nan 8.380 nan 0.000 0.423 26 V N 1.696 121.596 119.914 -0.024 0.000 2.287 26 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 26 V C 2.168 178.245 176.094 -0.029 0.000 1.053 26 V CA 1.589 63.868 62.300 -0.035 0.000 1.027 26 V CB -0.419 31.375 31.823 -0.048 0.000 0.646 26 V HN 0.327 nan 8.190 nan 0.000 0.447 27 K N 0.215 120.602 120.400 -0.021 0.000 2.097 27 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 27 K C 2.285 178.877 176.600 -0.013 0.000 1.049 27 K CA 1.428 57.706 56.287 -0.015 0.000 0.933 27 K CB -0.423 32.071 32.500 -0.010 0.000 0.717 27 K HN 0.495 nan 8.250 nan 0.000 0.442 28 A N 1.842 124.654 122.820 -0.012 0.000 1.902 28 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 28 A C 1.852 179.428 177.584 -0.013 0.000 1.181 28 A CA 1.506 53.536 52.037 -0.010 0.000 0.623 28 A CB -0.262 18.732 19.000 -0.010 0.000 0.818 28 A HN 0.191 nan 8.150 nan 0.000 0.443 29 K N -0.491 119.899 120.400 -0.018 0.000 2.097 29 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 29 K C 1.716 178.305 176.600 -0.018 0.000 1.049 29 K CA 1.372 57.646 56.287 -0.021 0.000 0.933 29 K CB -0.307 32.175 32.500 -0.030 0.000 0.717 29 K HN 0.534 nan 8.250 nan 0.000 0.442 30 I N 1.043 121.602 120.570 -0.018 0.000 2.315 30 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 30 I C 2.781 178.893 176.117 -0.008 0.000 1.117 30 I CA 1.104 62.396 61.300 -0.013 0.000 1.404 30 I CB -0.174 37.818 38.000 -0.013 0.000 1.071 30 I HN 0.272 nan 8.210 nan 0.000 0.419 31 Q N 1.022 120.818 119.800 -0.007 0.000 2.084 31 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 31 Q C 1.669 177.666 176.000 -0.004 0.000 0.978 31 Q CA 1.931 57.731 55.803 -0.004 0.000 0.844 31 Q CB 0.062 28.797 28.738 -0.004 0.000 0.898 31 Q HN 0.405 nan 8.270 nan 0.000 0.426 32 D N 0.310 120.706 120.400 -0.006 0.000 2.123 32 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 32 D C 1.642 177.939 176.300 -0.005 0.000 0.992 32 D CA 1.361 55.357 54.000 -0.006 0.000 0.833 32 D CB 0.038 40.833 40.800 -0.009 0.000 0.954 32 D HN 0.319 nan 8.370 nan 0.000 0.455 33 K N -0.228 120.169 120.400 -0.005 0.000 2.166 33 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 33 K C 1.795 178.395 176.600 0.001 0.000 1.052 33 K CA 0.536 56.822 56.287 -0.002 0.000 0.969 33 K CB 0.272 32.771 32.500 -0.002 0.000 0.761 33 K HN -0.029 nan 8.250 nan 0.000 0.459 34 E N -0.553 119.647 120.200 0.000 0.000 2.431 34 E HA 0.033 4.383 4.350 -0.000 0.000 0.200 34 E C 0.746 177.347 176.600 0.002 0.000 0.995 34 E CA 0.729 57.130 56.400 0.002 0.000 0.915 34 E CB 0.700 30.401 29.700 0.003 0.000 0.930 34 E HN 0.353 nan 8.360 nan 0.000 0.496 35 G N 0.915 109.715 108.800 0.001 0.000 2.176 35 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 35 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 35 G C 0.243 175.143 174.900 0.001 0.000 0.979 35 G CA 0.286 45.386 45.100 0.001 0.000 0.641 35 G HN 0.384 nan 8.290 nan 0.000 0.530 36 I N 2.218 122.789 120.570 0.002 0.000 2.352 36 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 36 I C -1.919 174.199 176.117 0.001 0.000 1.036 36 I CA -2.641 58.661 61.300 0.002 0.000 1.336 36 I CB 1.322 39.324 38.000 0.004 0.000 1.407 36 I HN -0.136 nan 8.210 nan 0.000 0.497 37 P HA 0.088 nan 4.420 nan 0.000 0.266 37 P C -2.220 175.081 177.300 0.001 0.000 1.195 37 P CA -0.783 62.318 63.100 0.001 0.000 0.768 37 P CB 0.120 31.821 31.700 0.002 0.000 0.838 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 0.718 178.019 177.300 0.002 0.000 1.150 38 P CA 1.626 64.726 63.100 -0.000 0.000 0.843 38 P CB -0.269 31.430 31.700 -0.001 0.000 0.787 39 D N -1.355 119.046 120.400 0.003 0.000 2.363 39 D HA -0.123 4.517 4.640 -0.000 0.000 0.226 39 D C 1.288 177.591 176.300 0.005 0.000 1.020 39 D CA 0.719 54.721 54.000 0.004 0.000 0.892 39 D CB -0.897 39.906 40.800 0.004 0.000 0.900 39 D HN 0.293 nan 8.370 nan 0.000 0.531 40 Q N -0.648 119.155 119.800 0.004 0.000 2.217 40 Q HA 0.158 4.498 4.340 -0.000 0.000 0.217 40 Q C 0.074 176.078 176.000 0.006 0.000 0.844 40 Q CA -0.103 55.704 55.803 0.005 0.000 0.957 40 Q CB 0.788 29.529 28.738 0.005 0.000 1.127 40 Q HN 0.364 nan 8.270 nan 0.000 0.503 41 Q N 1.048 120.851 119.800 0.005 0.000 2.222 41 Q HA 0.452 4.792 4.340 -0.000 0.000 0.252 41 Q C -0.610 175.394 176.000 0.005 0.000 0.926 41 Q CA -0.287 55.519 55.803 0.005 0.000 0.899 41 Q CB 1.807 30.546 28.738 0.002 0.000 1.250 41 Q HN -0.039 nan 8.270 nan 0.000 0.441 42 R N 2.763 123.268 120.500 0.008 0.000 2.502 42 R HA 0.405 4.745 4.340 -0.000 0.000 0.298 42 R C -1.674 174.633 176.300 0.011 0.000 1.018 42 R CA -0.362 55.742 56.100 0.008 0.000 0.899 42 R CB 0.796 31.103 30.300 0.011 0.000 1.181 42 R HN 0.604 nan 8.270 nan 0.000 0.444 43 L N 5.501 126.722 121.223 -0.003 0.000 2.309 43 L HA 0.560 4.900 4.340 -0.000 0.000 0.282 43 L C -0.303 176.568 176.870 0.002 0.000 1.036 43 L CA -1.014 53.826 54.840 -0.000 0.000 0.806 43 L CB 1.676 43.714 42.059 -0.035 0.000 1.220 43 L HN 0.451 nan 8.230 nan 0.000 0.429 44 I N 3.026 123.634 120.570 0.063 0.000 2.545 44 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 44 I C -0.938 175.301 176.117 0.203 0.000 1.040 44 I CA -0.423 60.927 61.300 0.084 0.000 1.068 44 I CB 1.901 39.946 38.000 0.074 0.000 1.251 44 I HN 0.368 nan 8.210 nan 0.000 0.424 45 F N 5.368 125.300 119.950 -0.030 0.000 2.536 45 F HA 0.666 5.193 4.527 -0.000 0.000 0.322 45 F C 0.621 176.438 175.800 0.029 0.000 1.144 45 F CA -0.816 57.191 58.000 0.011 0.000 0.924 45 F CB 1.616 40.584 39.000 -0.053 0.000 1.181 45 F HN 0.736 nan 8.300 nan 0.000 0.438 46 A N 4.048 126.581 122.820 -0.477 0.000 2.687 46 A HA 0.143 4.463 4.320 -0.000 0.000 0.299 46 A C 1.723 179.185 177.584 -0.202 0.000 1.497 46 A CA 1.534 53.303 52.037 -0.447 0.000 0.751 46 A CB -2.118 16.456 19.000 -0.710 0.000 1.048 46 A HN 2.713 nan 8.150 nan 0.000 0.464 47 G N -2.952 105.777 108.800 -0.120 0.000 2.220 47 G HA2 0.212 4.172 3.960 -0.000 0.000 0.269 47 G HA3 0.212 4.172 3.960 -0.000 0.000 0.269 47 G C 0.566 175.447 174.900 -0.031 0.000 0.977 47 G CA 1.925 46.981 45.100 -0.073 0.000 0.634 47 G HN 2.524 nan 8.290 nan 0.000 0.539 48 K N 0.385 120.777 120.400 -0.012 0.000 2.185 48 K HA 0.806 5.126 4.320 -0.000 0.000 0.269 48 K C 0.254 176.859 176.600 0.009 0.000 0.987 48 K CA 0.219 56.526 56.287 0.034 0.000 0.865 48 K CB 0.980 33.544 32.500 0.107 0.000 1.090 48 K HN 0.725 nan 8.250 nan 0.000 0.450 49 Q N 2.421 122.229 119.800 0.013 0.000 2.297 49 Q HA 0.264 4.604 4.340 -0.000 0.000 0.267 49 Q C -0.673 175.282 176.000 -0.076 0.000 1.006 49 Q CA -0.257 55.537 55.803 -0.016 0.000 0.896 49 Q CB 0.257 29.001 28.738 0.011 0.000 1.186 49 Q HN 0.669 nan 8.270 nan 0.000 0.392 50 L N 4.075 125.183 121.223 -0.192 0.000 2.367 50 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 50 L C 0.272 177.102 176.870 -0.067 0.000 1.129 50 L CA -0.298 54.318 54.840 -0.374 0.000 0.839 50 L CB 0.610 42.410 42.059 -0.432 0.000 1.133 50 L HN 0.586 nan 8.230 nan 0.000 0.453 51 E N 2.025 122.295 120.200 0.117 0.000 2.204 51 E HA 0.231 4.581 4.350 -0.000 0.000 0.276 51 E C -0.930 175.741 176.600 0.119 0.000 0.974 51 E CA -0.790 55.688 56.400 0.130 0.000 0.815 51 E CB 1.659 31.459 29.700 0.165 0.000 1.119 51 E HN 0.394 nan 8.360 nan 0.000 0.393 52 D N 0.190 120.631 120.400 0.069 0.000 2.423 52 D HA 0.253 4.893 4.640 -0.000 0.000 0.238 52 D C 1.247 177.583 176.300 0.059 0.000 1.142 52 D CA 1.191 55.223 54.000 0.053 0.000 0.884 52 D CB 0.692 41.512 40.800 0.033 0.000 1.199 52 D HN 0.689 nan 8.370 nan 0.000 0.438 53 G N 1.214 110.044 108.800 0.050 0.000 2.175 53 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 53 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 53 G C 0.401 175.328 174.900 0.045 0.000 0.982 53 G CA -0.221 44.903 45.100 0.039 0.000 0.641 53 G HN 0.449 nan 8.290 nan 0.000 0.527 54 R N 0.549 121.099 120.500 0.083 0.000 2.787 54 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 54 R C 0.497 176.865 176.300 0.114 0.000 0.993 54 R CA 0.236 56.390 56.100 0.091 0.000 0.993 54 R CB 1.296 31.694 30.300 0.164 0.000 1.155 54 R HN 0.435 nan 8.270 nan 0.000 0.486 55 T N -2.399 112.202 114.554 0.078 0.000 2.937 55 T HA 0.361 4.711 4.350 -0.000 0.000 0.283 55 T C 1.691 176.471 174.700 0.133 0.000 1.012 55 T CA -0.887 61.257 62.100 0.072 0.000 0.997 55 T CB 0.792 69.673 68.868 0.021 0.000 1.136 55 T HN 0.404 nan 8.240 nan 0.000 0.551 56 L N 0.906 122.171 121.223 0.071 0.000 2.046 56 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 56 L C 3.165 180.073 176.870 0.064 0.000 1.077 56 L CA 1.753 56.624 54.840 0.053 0.000 0.747 56 L CB -0.807 41.225 42.059 -0.044 0.000 0.896 56 L HN 0.950 nan 8.230 nan 0.000 0.432 57 S N -1.213 114.501 115.700 0.023 0.000 2.419 57 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 57 S C 1.492 176.095 174.600 0.003 0.000 1.016 57 S CA 1.245 59.452 58.200 0.012 0.000 0.974 57 S CB -0.439 62.758 63.200 -0.004 0.000 0.786 57 S HN 0.367 nan 8.310 nan 0.000 0.492 58 D N 0.794 121.175 120.400 -0.032 0.000 2.218 58 D HA -0.045 4.595 4.640 -0.000 0.000 0.204 58 D C 0.694 176.830 176.300 -0.273 0.000 0.976 58 D CA 1.072 54.961 54.000 -0.185 0.000 0.853 58 D CB -0.257 40.357 40.800 -0.311 0.000 0.939 58 D HN 0.664 nan 8.370 nan 0.000 0.481 59 Y N -0.269 120.059 120.300 0.047 0.000 2.507 59 Y HA 0.203 4.753 4.550 0.000 0.000 0.254 59 Y C 0.673 176.680 175.900 0.177 0.000 1.171 59 Y CA -0.291 57.883 58.100 0.123 0.000 1.238 59 Y CB -0.202 38.353 38.460 0.158 0.000 1.148 59 Y HN -0.112 nan 8.280 nan 0.000 0.525 60 N N 0.774 119.589 118.700 0.192 0.000 2.776 60 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 60 N C -0.703 174.896 175.510 0.148 0.000 1.112 60 N CA -0.125 53.024 53.050 0.165 0.000 0.733 60 N CB -0.838 37.770 38.487 0.201 0.000 1.097 60 N HN 0.266 nan 8.380 nan 0.000 0.558 61 I N 1.903 122.461 120.570 -0.020 0.000 2.436 61 I HA 0.017 4.187 4.170 -0.000 0.000 0.289 61 I C 0.833 176.868 176.117 -0.136 0.000 1.083 61 I CA 0.469 61.585 61.300 -0.307 0.000 1.372 61 I CB 0.831 38.526 38.000 -0.508 0.000 1.408 61 I HN 0.182 nan 8.210 nan 0.000 0.516 62 Q N 5.120 124.872 119.800 -0.081 0.000 2.712 62 Q HA 0.377 4.717 4.340 -0.000 0.000 0.267 62 Q C -0.362 175.602 176.000 -0.059 0.000 1.062 62 Q CA -1.198 54.582 55.803 -0.039 0.000 0.888 62 Q CB 1.305 30.055 28.738 0.019 0.000 1.374 62 Q HN 0.391 nan 8.270 nan 0.000 0.498 63 K N 1.063 121.437 120.400 -0.044 0.000 2.504 63 K HA -0.171 4.149 4.320 -0.000 0.000 0.278 63 K C -0.643 175.935 176.600 -0.037 0.000 1.025 63 K CA 0.917 57.168 56.287 -0.060 0.000 1.093 63 K CB 0.037 32.518 32.500 -0.032 0.000 0.873 63 K HN 0.662 nan 8.250 nan 0.000 0.483 64 E N 0.796 120.927 120.200 -0.115 0.000 3.070 64 E HA -0.190 4.160 4.350 -0.000 0.000 0.285 64 E C -0.877 175.814 176.600 0.153 0.000 0.972 64 E CA 0.666 57.059 56.400 -0.012 0.000 0.915 64 E CB -1.134 28.683 29.700 0.195 0.000 1.466 64 E HN 0.627 nan 8.360 nan 0.000 0.432 65 S N 0.244 115.967 115.700 0.038 0.000 2.603 65 S HA 0.335 4.804 4.470 -0.000 0.000 0.268 65 S C 0.276 174.976 174.600 0.167 0.000 1.317 65 S CA -0.188 58.088 58.200 0.127 0.000 1.012 65 S CB 1.478 64.637 63.200 -0.069 0.000 0.926 65 S HN 0.140 nan 8.310 nan 0.000 0.539 66 T N 2.979 117.700 114.554 0.277 0.000 2.792 66 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 66 T C -0.288 174.520 174.700 0.181 0.000 0.990 66 T CA -0.488 61.737 62.100 0.207 0.000 0.960 66 T CB 0.335 69.294 68.868 0.152 0.000 0.939 66 T HN 0.321 nan 8.240 nan 0.000 0.439 67 L N 2.765 124.011 121.223 0.037 0.000 2.358 67 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 67 L C 0.154 176.948 176.870 -0.126 0.000 1.032 67 L CA -1.199 53.681 54.840 0.068 0.000 0.805 67 L CB 1.069 43.124 42.059 -0.005 0.000 1.253 67 L HN 0.530 nan 8.230 nan 0.000 0.452 68 H N 1.730 120.851 119.070 0.085 0.000 2.547 68 H HA 0.347 4.903 4.556 -0.000 0.000 0.342 68 H C -1.095 174.251 175.328 0.029 0.000 1.048 68 H CA -0.716 55.364 56.048 0.053 0.000 1.204 68 H CB 2.752 32.541 29.762 0.045 0.000 1.493 68 H HN 0.220 nan 8.280 nan 0.000 0.511 69 L N 5.312 126.593 121.223 0.096 0.000 2.275 69 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 69 L C -0.437 176.472 176.870 0.065 0.000 1.046 69 L CA -0.431 54.445 54.840 0.059 0.000 0.805 69 L CB 0.673 42.749 42.059 0.028 0.000 1.193 69 L HN 0.424 nan 8.230 nan 0.000 0.426 70 V N 2.603 122.546 119.914 0.049 0.000 3.141 70 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 70 V C -0.226 175.882 176.094 0.023 0.000 1.157 70 V CA -1.223 61.100 62.300 0.037 0.000 1.041 70 V CB 1.729 33.573 31.823 0.034 0.000 1.071 70 V HN 0.672 nan 8.190 nan 0.000 0.441 71 L N 2.109 123.343 121.223 0.018 0.000 2.416 71 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 71 L C 0.746 177.622 176.870 0.011 0.000 1.161 71 L CA -0.120 54.728 54.840 0.013 0.000 0.845 71 L CB 0.613 42.678 42.059 0.011 0.000 1.119 71 L HN 0.795 nan 8.230 nan 0.000 0.464 72 R N 4.385 124.891 120.500 0.010 0.000 2.210 72 R HA 0.414 4.754 4.340 -0.000 0.000 0.338 72 R C -0.858 175.447 176.300 0.008 0.000 1.062 72 R CA -0.537 55.568 56.100 0.009 0.000 0.902 72 R CB 0.405 30.710 30.300 0.008 0.000 1.050 72 R HN 0.572 nan 8.270 nan 0.000 0.461 73 L N 5.725 126.952 121.223 0.007 0.000 2.395 73 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 73 L C 0.360 177.233 176.870 0.006 0.000 1.133 73 L CA -0.481 54.363 54.840 0.006 0.000 0.812 73 L CB 0.858 42.920 42.059 0.006 0.000 1.125 73 L HN 0.732 nan 8.230 nan 0.000 0.452 74 R N 1.038 121.541 120.500 0.005 0.000 2.664 74 R HA 0.551 4.891 4.340 -0.000 0.000 0.266 74 R C -0.512 175.790 176.300 0.005 0.000 1.046 74 R CA -0.815 55.288 56.100 0.005 0.000 0.885 74 R CB 0.940 31.244 30.300 0.005 0.000 1.254 74 R HN 0.596 nan 8.270 nan 0.000 0.465 75 G N 0.028 108.831 108.800 0.004 0.000 2.611 75 G HA2 0.493 4.453 3.960 -0.000 0.000 0.273 75 G HA3 0.493 4.453 3.960 -0.000 0.000 0.273 75 G C 0.344 175.247 174.900 0.004 0.000 1.305 75 G CA 0.008 45.110 45.100 0.004 0.000 1.010 75 G HN 1.101 nan 8.290 nan 0.000 0.509 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925