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 1r4p_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLQ SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.526 177.584 -0.097 0.000 0.000 1 A CA 0.000 51.998 52.037 -0.065 0.000 0.000 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.000 2 D N 1.614 121.956 120.400 -0.097 0.000 2.339 2 D HA 0.394 5.034 4.640 -0.000 0.000 0.241 2 D C 0.965 177.178 176.300 -0.145 0.000 1.183 2 D CA -0.200 53.721 54.000 -0.131 0.000 0.859 2 D CB 0.938 41.675 40.800 -0.106 0.000 1.067 2 D HN 0.492 nan 8.370 nan 0.000 0.484 3 c N 2.080 120.542 118.600 -0.229 0.000 2.486 3 c HA 0.421 4.991 4.570 -0.000 0.000 0.279 3 c C 1.146 175.134 174.090 -0.170 0.000 1.302 3 c CA 0.101 56.289 56.329 -0.234 0.000 1.720 3 c CB -0.473 41.746 42.510 -0.486 0.000 2.030 3 c HN 0.705 nan 8.230 nan 0.000 0.490 4 A N -0.163 122.507 122.820 -0.251 0.000 2.589 4 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 4 A C -1.077 176.406 177.584 -0.168 0.000 1.062 4 A CA -0.441 51.517 52.037 -0.132 0.000 0.686 4 A CB 1.080 20.070 19.000 -0.016 0.000 1.282 4 A HN 0.306 nan 8.150 nan 0.000 0.404 5 K N 1.087 121.422 120.400 -0.108 0.000 2.535 5 K HA 0.674 4.993 4.320 -0.000 0.000 0.250 5 K C -0.271 176.284 176.600 -0.075 0.000 0.948 5 K CA 0.249 56.471 56.287 -0.108 0.000 0.796 5 K CB 1.985 34.431 32.500 -0.090 0.000 1.216 5 K HN 2.117 nan 8.250 nan 0.000 0.432 6 G N 2.462 111.217 108.800 -0.075 0.000 2.341 6 G HA2 0.081 4.041 3.960 -0.000 0.000 0.293 6 G HA3 0.081 4.041 3.960 -0.000 0.000 0.293 6 G C -1.645 173.231 174.900 -0.039 0.000 1.298 6 G CA -1.005 44.068 45.100 -0.046 0.000 0.868 6 G HN 0.457 nan 8.290 nan 0.000 0.540 7 K N -0.561 119.829 120.400 -0.017 0.000 2.107 7 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 7 K C 0.010 176.605 176.600 -0.008 0.000 1.012 7 K CA -0.396 55.892 56.287 0.001 0.000 0.920 7 K CB 1.322 33.832 32.500 0.016 0.000 1.033 7 K HN 0.338 nan 8.250 nan 0.000 0.478 8 I N 2.385 122.963 120.570 0.013 0.000 2.396 8 I HA -0.037 4.133 4.170 -0.000 0.000 0.289 8 I C 1.266 177.384 176.117 0.001 0.000 1.056 8 I CA 0.266 61.563 61.300 -0.004 0.000 1.365 8 I CB 0.866 38.894 38.000 0.047 0.000 1.407 8 I HN 0.661 nan 8.210 nan 0.000 0.509 9 E N 5.675 125.846 120.200 -0.049 0.000 2.076 9 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 9 E C -0.445 176.229 176.600 0.125 0.000 0.979 9 E CA 1.002 57.412 56.400 0.017 0.000 0.807 9 E CB 0.285 29.985 29.700 -0.001 0.000 0.761 9 E HN 0.573 nan 8.360 nan 0.000 0.454 10 F N -1.093 118.863 119.950 0.009 0.000 2.713 10 F HA 0.554 5.081 4.527 0.000 0.000 0.311 10 F C -1.083 174.702 175.800 -0.026 0.000 1.141 10 F CA -1.436 56.562 58.000 -0.004 0.000 0.939 10 F CB 1.052 40.041 39.000 -0.018 0.000 1.325 10 F HN -0.202 nan 8.300 nan 0.000 0.453 11 S N 0.960 116.827 115.700 0.278 0.000 2.632 11 S HA 0.834 5.304 4.470 -0.000 0.000 0.289 11 S C -1.488 173.125 174.600 0.021 0.000 1.115 11 S CA -0.872 57.307 58.200 -0.035 0.000 0.889 11 S CB 2.382 65.525 63.200 -0.095 0.000 1.116 11 S HN 1.089 nan 8.310 nan 0.000 0.486 12 K N 0.630 120.821 120.400 -0.349 0.000 2.570 12 K HA 0.310 4.630 4.320 -0.000 0.000 0.256 12 K C -2.402 174.079 176.600 -0.199 0.000 0.939 12 K CA -0.586 55.628 56.287 -0.122 0.000 0.833 12 K CB 1.706 34.249 32.500 0.071 0.000 1.318 12 K HN 0.772 nan 8.250 nan 0.000 0.433 13 Y N 3.912 124.174 120.300 -0.062 0.000 2.320 13 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 13 Y C -0.707 175.228 175.900 0.058 0.000 1.055 13 Y CA -0.480 57.692 58.100 0.120 0.000 1.143 13 Y CB 0.951 39.539 38.460 0.214 0.000 1.193 13 Y HN 0.533 nan 8.280 nan 0.000 0.477 14 N N 4.705 123.051 118.700 -0.590 0.000 2.466 14 N HA 0.127 4.867 4.740 -0.000 0.000 0.294 14 N C 0.511 175.665 175.510 -0.593 0.000 1.129 14 N CA -0.462 52.325 53.050 -0.439 0.000 0.931 14 N CB 1.369 39.690 38.487 -0.278 0.000 1.193 14 N HN 0.785 nan 8.380 nan 0.000 0.500 15 E N 0.081 120.104 120.200 -0.295 0.000 2.209 15 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 15 E C 0.133 176.630 176.600 -0.172 0.000 0.993 15 E CA 1.099 57.388 56.400 -0.186 0.000 0.819 15 E CB 0.027 29.674 29.700 -0.089 0.000 0.745 15 E HN 0.555 nan 8.360 nan 0.000 0.477 16 D N 0.239 120.516 120.400 -0.205 0.000 2.323 16 D HA -0.073 4.567 4.640 -0.000 0.000 0.239 16 D C -0.161 176.061 176.300 -0.131 0.000 1.129 16 D CA 0.234 54.142 54.000 -0.153 0.000 0.865 16 D CB -0.202 40.488 40.800 -0.183 0.000 0.913 16 D HN -0.048 nan 8.370 nan 0.000 0.517 17 D N -0.371 119.922 120.400 -0.179 0.000 2.746 17 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 17 D C -0.833 175.561 176.300 0.157 0.000 1.129 17 D CA 1.400 55.445 54.000 0.076 0.000 0.691 17 D CB -1.364 39.612 40.800 0.294 0.000 1.077 17 D HN 0.490 nan 8.370 nan 0.000 0.432 18 T N -2.389 112.139 114.554 -0.043 0.000 2.924 18 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 18 T C -0.478 174.403 174.700 0.301 0.000 1.045 18 T CA -1.016 61.175 62.100 0.152 0.000 1.015 18 T CB 1.761 70.521 68.868 -0.179 0.000 1.103 18 T HN 0.147 nan 8.240 nan 0.000 0.496 19 F N 1.466 121.613 119.950 0.327 0.000 2.499 19 F HA 0.544 5.071 4.527 -0.000 0.000 0.333 19 F C -0.323 175.696 175.800 0.364 0.000 1.138 19 F CA -0.360 57.837 58.000 0.329 0.000 0.945 19 F CB 1.679 40.862 39.000 0.304 0.000 1.181 19 F HN 0.730 nan 8.300 nan 0.000 0.435 20 T N 5.958 120.489 114.554 -0.039 0.000 2.875 20 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 20 T C -0.633 173.994 174.700 -0.121 0.000 0.995 20 T CA -0.499 61.655 62.100 0.090 0.000 1.060 20 T CB 1.337 70.271 68.868 0.110 0.000 0.967 20 T HN 0.497 nan 8.240 nan 0.000 0.476 21 V N 0.627 120.552 119.914 0.018 0.000 2.914 21 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 21 V C -0.658 175.248 176.094 -0.313 0.000 1.084 21 V CA -1.277 60.931 62.300 -0.153 0.000 0.963 21 V CB 1.976 33.836 31.823 0.061 0.000 1.025 21 V HN 0.777 nan 8.190 nan 0.000 0.432 22 K N 2.135 122.179 120.400 -0.593 0.000 2.307 22 K HA 0.789 5.109 4.320 -0.000 0.000 0.263 22 K C -1.694 174.749 176.600 -0.262 0.000 0.973 22 K CA -0.530 55.434 56.287 -0.538 0.000 0.846 22 K CB 1.858 33.813 32.500 -0.908 0.000 1.100 22 K HN 0.733 nan 8.250 nan 0.000 0.438 23 V N 3.913 123.752 119.914 -0.126 0.000 2.577 23 V HA 0.150 4.270 4.120 -0.000 0.000 0.303 23 V C -0.461 175.616 176.094 -0.027 0.000 1.042 23 V CA -0.629 61.633 62.300 -0.063 0.000 0.872 23 V CB 1.480 33.269 31.823 -0.058 0.000 0.998 23 V HN 1.045 nan 8.190 nan 0.000 0.423 24 D N 4.031 124.410 120.400 -0.034 0.000 2.689 24 D HA -0.168 4.472 4.640 -0.000 0.000 0.237 24 D C 1.301 177.589 176.300 -0.020 0.000 1.148 24 D CA 2.020 56.008 54.000 -0.020 0.000 0.656 24 D CB -1.018 39.774 40.800 -0.014 0.000 1.050 24 D HN 1.603 nan 8.370 nan 0.000 0.426 25 G N -0.508 108.272 108.800 -0.034 0.000 2.196 25 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.268 25 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.268 25 G C 0.416 175.271 174.900 -0.075 0.000 0.975 25 G CA 0.981 46.059 45.100 -0.038 0.000 0.648 25 G HN 0.685 nan 8.290 nan 0.000 0.538 26 K N 0.643 120.975 120.400 -0.113 0.000 2.316 26 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 26 K C -0.184 176.146 176.600 -0.450 0.000 0.934 26 K CA -0.602 55.528 56.287 -0.262 0.000 0.802 26 K CB 1.159 33.514 32.500 -0.242 0.000 1.171 26 K HN 0.276 nan 8.250 nan 0.000 0.426 27 E N 2.303 122.180 120.200 -0.540 0.000 2.191 27 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 27 E C -1.064 175.120 176.600 -0.694 0.000 0.972 27 E CA -0.665 55.463 56.400 -0.453 0.000 0.804 27 E CB 1.139 30.732 29.700 -0.178 0.000 1.110 27 E HN 0.372 nan 8.360 nan 0.000 0.394 28 Y N 1.303 121.625 120.300 0.036 0.000 2.581 28 Y HA 0.465 5.015 4.550 0.000 0.000 0.345 28 Y C -0.572 175.581 175.900 0.422 0.000 1.036 28 Y CA -1.059 57.118 58.100 0.129 0.000 1.042 28 Y CB 1.396 39.779 38.460 -0.128 0.000 1.289 28 Y HN 0.520 nan 8.280 nan 0.000 0.471 29 W N -0.156 121.494 121.300 0.583 0.000 3.029 29 W HA 0.792 5.452 4.660 0.000 0.000 0.339 29 W C -1.786 174.793 176.519 0.100 0.000 1.198 29 W CA -1.101 56.474 57.345 0.382 0.000 1.148 29 W CB 1.642 31.217 29.460 0.192 0.000 1.451 29 W HN 0.588 nan 8.180 nan 0.000 0.564 30 T N 0.045 114.738 114.554 0.232 0.000 2.916 30 T HA 0.352 4.702 4.350 -0.000 0.000 0.305 30 T C -0.549 174.382 174.700 0.386 0.000 1.119 30 T CA -0.291 61.713 62.100 -0.160 0.000 1.008 30 T CB 1.858 70.245 68.868 -0.801 0.000 1.129 30 T HN 0.393 nan 8.240 nan 0.000 0.480 31 S N 2.298 118.225 115.700 0.378 0.000 2.568 31 S HA 0.237 4.706 4.470 -0.000 0.000 0.232 31 S C 0.376 175.171 174.600 0.324 0.000 0.975 31 S CA -0.475 57.984 58.200 0.433 0.000 0.949 31 S CB 0.050 63.509 63.200 0.432 0.000 0.829 31 S HN 0.448 nan 8.310 nan 0.000 0.479 32 R N 0.941 121.548 120.500 0.179 0.000 2.288 32 R HA 0.089 4.429 4.340 -0.000 0.000 0.330 32 R C 0.167 176.618 176.300 0.252 0.000 1.069 32 R CA -0.262 55.924 56.100 0.144 0.000 0.941 32 R CB -0.136 30.184 30.300 0.034 0.000 0.998 32 R HN 0.370 nan 8.270 nan 0.000 0.452 33 W N 2.094 123.378 121.300 -0.027 0.000 2.425 33 W HA -0.065 4.595 4.660 -0.001 0.000 0.277 33 W C 1.446 177.898 176.519 -0.111 0.000 1.231 33 W CA 0.337 57.635 57.345 -0.079 0.000 1.248 33 W CB -0.334 29.088 29.460 -0.064 0.000 1.117 33 W HN 0.532 nan 8.180 nan 0.000 0.568 34 N N 0.091 118.885 118.700 0.157 0.000 2.192 34 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 34 N C 1.715 177.229 175.510 0.007 0.000 1.013 34 N CA 1.324 54.410 53.050 0.060 0.000 0.863 34 N CB -0.812 37.704 38.487 0.049 0.000 0.990 34 N HN 0.209 nan 8.380 nan 0.000 0.430 35 L N 0.838 122.068 121.223 0.012 0.000 2.478 35 L HA -0.039 4.300 4.340 -0.000 0.000 0.223 35 L C 2.190 178.984 176.870 -0.127 0.000 1.140 35 L CA 0.354 55.208 54.840 0.022 0.000 0.842 35 L CB -0.123 41.981 42.059 0.074 0.000 0.953 35 L HN 0.192 nan 8.230 nan 0.000 0.452 36 Q N 0.389 119.969 119.800 -0.366 0.000 2.020 36 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 36 Q C -0.497 175.239 176.000 -0.440 0.000 0.982 36 Q CA 1.630 56.939 55.803 -0.823 0.000 0.838 36 Q CB -0.986 27.129 28.738 -1.039 0.000 0.899 36 Q HN 0.421 nan 8.270 nan 0.000 0.423 37 P HA -0.150 nan 4.420 nan 0.000 0.217 37 P C 1.348 178.583 177.300 -0.107 0.000 1.150 37 P CA 1.206 64.210 63.100 -0.160 0.000 0.832 37 P CB -0.083 31.538 31.700 -0.132 0.000 0.787 38 L N -1.078 120.077 121.223 -0.114 0.000 2.017 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 38 L C 2.858 179.740 176.870 0.019 0.000 1.073 38 L CA 1.371 56.106 54.840 -0.175 0.000 0.745 38 L CB -1.099 40.820 42.059 -0.233 0.000 0.894 38 L HN -0.106 nan 8.230 nan 0.000 0.432 39 L N -0.812 120.535 121.223 0.207 0.000 2.056 39 L HA -0.201 4.138 4.340 -0.000 0.000 0.207 39 L C 2.749 179.799 176.870 0.300 0.000 1.078 39 L CA 1.148 56.224 54.840 0.394 0.000 0.749 39 L CB -0.500 41.861 42.059 0.503 0.000 0.901 39 L HN 0.360 nan 8.230 nan 0.000 0.433 40 Q N -0.291 119.638 119.800 0.216 0.000 2.119 40 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 40 Q C 2.305 178.378 176.000 0.120 0.000 0.972 40 Q CA 1.774 57.699 55.803 0.204 0.000 0.847 40 Q CB 0.120 28.954 28.738 0.160 0.000 0.903 40 Q HN 0.413 nan 8.270 nan 0.000 0.433 41 S N 0.350 116.085 115.700 0.059 0.000 2.368 41 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 41 S C 1.931 176.569 174.600 0.064 0.000 1.030 41 S CA 0.985 59.201 58.200 0.027 0.000 0.999 41 S CB -0.273 62.903 63.200 -0.040 0.000 0.844 41 S HN 0.562 nan 8.310 nan 0.000 0.459 42 A N 1.244 124.136 122.820 0.121 0.000 1.902 42 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 42 A C 2.100 179.775 177.584 0.152 0.000 1.181 42 A CA 1.824 53.978 52.037 0.196 0.000 0.623 42 A CB -0.742 18.515 19.000 0.428 0.000 0.818 42 A HN 0.590 nan 8.150 nan 0.000 0.443 43 Q N -0.162 119.732 119.800 0.157 0.000 2.050 43 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 43 Q C 1.942 177.999 176.000 0.095 0.000 0.980 43 Q CA 1.991 57.870 55.803 0.126 0.000 0.840 43 Q CB -0.343 28.484 28.738 0.149 0.000 0.898 43 Q HN 0.739 nan 8.270 nan 0.000 0.424 44 L N -1.039 120.236 121.223 0.087 0.000 2.478 44 L HA 0.113 4.453 4.340 -0.000 0.000 0.223 44 L C 1.733 178.634 176.870 0.051 0.000 1.140 44 L CA 1.605 56.483 54.840 0.065 0.000 0.842 44 L CB -0.458 41.635 42.059 0.057 0.000 0.953 44 L HN 0.161 nan 8.230 nan 0.000 0.452 45 T N -4.653 109.934 114.554 0.054 0.000 3.054 45 T HA 0.461 4.811 4.350 -0.000 0.000 0.255 45 T C 1.373 176.103 174.700 0.049 0.000 1.035 45 T CA 0.151 62.277 62.100 0.044 0.000 0.941 45 T CB 0.017 68.907 68.868 0.037 0.000 1.026 45 T HN 0.644 nan 8.240 nan 0.000 0.533 46 G N 2.210 111.045 108.800 0.058 0.000 2.198 46 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 46 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 46 G C 0.038 174.972 174.900 0.058 0.000 1.025 46 G CA 0.264 45.395 45.100 0.053 0.000 0.769 46 G HN 0.591 nan 8.290 nan 0.000 0.507 47 M N 0.373 120.023 119.600 0.083 0.000 2.245 47 M HA 0.256 4.735 4.480 -0.000 0.000 0.330 47 M C 0.816 177.159 176.300 0.073 0.000 1.098 47 M CA 0.611 55.970 55.300 0.098 0.000 1.172 47 M CB 0.415 33.122 32.600 0.179 0.000 1.467 47 M HN 0.107 nan 8.290 nan 0.000 0.454 48 T N 2.635 117.218 114.554 0.048 0.000 2.743 48 T HA 0.440 4.790 4.350 -0.000 0.000 0.293 48 T C -0.311 174.366 174.700 -0.038 0.000 0.945 48 T CA -0.736 61.365 62.100 0.002 0.000 1.030 48 T CB 0.303 69.166 68.868 -0.008 0.000 0.912 48 T HN 0.523 nan 8.240 nan 0.000 0.483 49 V N 1.823 121.678 119.914 -0.097 0.000 2.667 49 V HA 0.813 4.932 4.120 -0.000 0.000 0.308 49 V C -0.130 175.814 176.094 -0.249 0.000 1.048 49 V CA -0.690 61.463 62.300 -0.244 0.000 0.928 49 V CB 1.914 33.550 31.823 -0.312 0.000 1.004 49 V HN 0.750 nan 8.190 nan 0.000 0.444 50 T N 6.333 120.702 114.554 -0.309 0.000 2.842 50 T HA 0.540 4.889 4.350 -0.000 0.000 0.308 50 T C -0.207 174.281 174.700 -0.353 0.000 1.041 50 T CA -0.216 61.721 62.100 -0.271 0.000 0.964 50 T CB 0.566 69.317 68.868 -0.195 0.000 0.972 50 T HN 0.580 nan 8.240 nan 0.000 0.460 51 I N 3.926 124.227 120.570 -0.448 0.000 2.471 51 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 51 I C 0.567 176.405 176.117 -0.466 0.000 1.079 51 I CA -0.140 60.778 61.300 -0.636 0.000 1.398 51 I CB 0.221 37.578 38.000 -1.071 0.000 1.403 51 I HN 0.479 nan 8.210 nan 0.000 0.530 52 K N 3.952 124.160 120.400 -0.320 0.000 2.371 52 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 52 K C -0.666 175.849 176.600 -0.141 0.000 0.934 52 K CA -0.547 55.618 56.287 -0.203 0.000 0.798 52 K CB 2.580 35.003 32.500 -0.129 0.000 1.204 52 K HN 0.597 nan 8.250 nan 0.000 0.427 53 S N -0.396 115.229 115.700 -0.124 0.000 2.611 53 S HA 0.170 4.640 4.470 -0.000 0.000 0.268 53 S C 0.186 174.751 174.600 -0.059 0.000 1.156 53 S CA -0.429 57.725 58.200 -0.076 0.000 0.817 53 S CB 1.131 64.281 63.200 -0.084 0.000 1.122 53 S HN 0.650 nan 8.310 nan 0.000 0.466 54 S N 0.410 116.088 115.700 -0.037 0.000 2.458 54 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 54 S C 0.925 175.513 174.600 -0.019 0.000 1.019 54 S CA 0.994 59.179 58.200 -0.025 0.000 0.937 54 S CB -0.556 62.635 63.200 -0.015 0.000 0.788 54 S HN 1.086 nan 8.310 nan 0.000 0.511 55 T N -0.544 113.999 114.554 -0.018 0.000 2.891 55 T HA 0.413 4.763 4.350 -0.000 0.000 0.315 55 T C 0.283 174.986 174.700 0.006 0.000 1.054 55 T CA -0.685 61.417 62.100 0.003 0.000 0.958 55 T CB 0.017 68.891 68.868 0.010 0.000 1.008 55 T HN 0.259 nan 8.240 nan 0.000 0.521 56 c N 4.215 122.825 118.600 0.017 0.000 2.693 56 c HA 0.195 4.765 4.570 -0.000 0.000 0.286 56 c C 1.325 175.505 174.090 0.149 0.000 1.277 56 c CA -0.659 55.696 56.329 0.042 0.000 1.705 56 c CB -1.497 41.011 42.510 -0.003 0.000 1.879 56 c HN 0.879 nan 8.230 nan 0.000 0.607 57 E N 1.331 121.604 120.200 0.120 0.000 2.392 57 E HA 0.087 4.437 4.350 -0.000 0.000 0.264 57 E C 0.058 176.737 176.600 0.133 0.000 1.024 57 E CA 0.330 56.795 56.400 0.109 0.000 0.903 57 E CB 0.756 30.504 29.700 0.080 0.000 0.963 57 E HN 0.240 nan 8.360 nan 0.000 0.432 58 S N 1.918 117.640 115.700 0.036 0.000 2.558 58 S HA 0.242 4.712 4.470 -0.000 0.000 0.287 58 S C 1.263 175.845 174.600 -0.030 0.000 1.321 58 S CA 0.902 59.035 58.200 -0.111 0.000 1.048 58 S CB -0.369 62.772 63.200 -0.098 0.000 0.844 58 S HN 1.054 nan 8.310 nan 0.000 0.512 59 G N 2.589 111.342 108.800 -0.078 0.000 2.166 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 59 G C 0.226 175.348 174.900 0.369 0.000 0.986 59 G CA 0.700 45.894 45.100 0.155 0.000 0.683 59 G HN 1.696 nan 8.290 nan 0.000 0.527 60 S N -0.636 115.207 115.700 0.238 0.000 2.693 60 S HA 0.785 5.255 4.470 -0.000 0.000 0.276 60 S C 0.766 175.146 174.600 -0.367 0.000 1.192 60 S CA 0.119 58.413 58.200 0.157 0.000 0.994 60 S CB 1.991 65.263 63.200 0.119 0.000 1.012 60 S HN 1.553 nan 8.310 nan 0.000 0.550 61 G N -0.059 108.264 108.800 -0.795 0.000 2.476 61 G HA2 0.609 4.569 3.960 -0.000 0.000 0.286 61 G HA3 0.609 4.569 3.960 -0.000 0.000 0.286 61 G C -0.835 173.758 174.900 -0.513 0.000 1.177 61 G CA -0.895 43.253 45.100 -1.587 0.000 0.870 61 G HN 0.955 nan 8.290 nan 0.000 0.528 62 F N -2.127 117.491 119.950 -0.552 0.000 2.662 62 F HA 0.762 5.289 4.527 -0.000 0.000 0.312 62 F C 0.028 175.716 175.800 -0.188 0.000 1.113 62 F CA -1.217 56.605 58.000 -0.296 0.000 0.951 62 F CB 1.966 40.802 39.000 -0.272 0.000 1.344 62 F HN 0.688 nan 8.300 nan 0.000 0.462 63 A N 0.683 123.458 122.820 -0.074 0.000 2.596 63 A HA 0.374 4.694 4.320 -0.000 0.000 0.276 63 A C -0.602 177.011 177.584 0.048 0.000 0.962 63 A CA -0.054 51.918 52.037 -0.108 0.000 1.010 63 A CB -0.268 18.672 19.000 -0.100 0.000 1.220 63 A HN 0.800 nan 8.150 nan 0.000 0.549 64 E N 0.193 120.482 120.200 0.149 0.000 2.246 64 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 64 E C -1.942 174.702 176.600 0.074 0.000 0.880 64 E CA -0.508 55.943 56.400 0.085 0.000 0.762 64 E CB 2.315 32.026 29.700 0.017 0.000 1.180 64 E HN 0.371 nan 8.360 nan 0.000 0.416 65 V N 4.119 124.037 119.914 0.005 0.000 2.852 65 V HA 0.319 4.439 4.120 -0.000 0.000 0.300 65 V C -1.600 174.290 176.094 -0.341 0.000 1.205 65 V CA -0.478 61.694 62.300 -0.213 0.000 0.940 65 V CB 1.957 33.638 31.823 -0.236 0.000 1.047 65 V HN 0.842 nan 8.190 nan 0.000 0.429 66 Q N 4.227 123.799 119.800 -0.380 0.000 2.222 66 Q HA 0.668 5.008 4.340 -0.000 0.000 0.252 66 Q C -1.871 173.844 176.000 -0.476 0.000 0.926 66 Q CA -0.533 55.115 55.803 -0.259 0.000 0.899 66 Q CB 1.684 30.344 28.738 -0.131 0.000 1.250 66 Q HN 0.707 nan 8.270 nan 0.000 0.441 67 F N 2.241 122.191 119.950 0.000 0.000 2.507 67 F HA 0.472 4.998 4.527 -0.001 0.000 0.325 67 F C -0.482 175.317 175.800 -0.000 0.000 1.116 67 F CA -0.714 57.288 58.000 0.003 0.000 0.930 67 F CB 1.956 40.964 39.000 0.013 0.000 1.146 67 F HN 0.538 nan 8.300 nan 0.000 0.447 68 N N 1.180 119.965 118.700 0.141 0.000 2.235 68 N HA 0.323 5.063 4.740 -0.000 0.000 0.293 68 N C 0.242 175.801 175.510 0.082 0.000 1.083 68 N CA -0.703 52.399 53.050 0.086 0.000 0.801 68 N CB 1.367 39.875 38.487 0.035 0.000 1.559 68 N HN 0.363 nan 8.380 nan 0.000 0.472 69 N N 1.256 119.994 118.700 0.063 0.000 2.188 69 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 69 N C -0.524 175.007 175.510 0.036 0.000 1.018 69 N CA 1.410 54.490 53.050 0.049 0.000 0.858 69 N CB -0.596 37.912 38.487 0.036 0.000 0.989 69 N HN 0.891 nan 8.380 nan 0.000 0.426 70 D N 0.000 120.416 120.400 0.027 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 70 D CA 0.000 54.011 54.000 0.017 0.000 0.868 70 D CB 0.000 40.810 40.800 0.017 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683