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_B 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 0.000 177.524 177.584 -0.100 0.000 0.000 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.000 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.000 2 D N 1.629 121.968 120.400 -0.100 0.000 2.422 2 D HA 0.340 4.979 4.640 -0.002 0.000 0.227 2 D C 1.128 177.336 176.300 -0.153 0.000 1.190 2 D CA -0.165 53.753 54.000 -0.137 0.000 0.905 2 D CB 0.565 41.297 40.800 -0.114 0.000 1.034 2 D HN 0.497 nan 8.370 nan 0.000 0.507 3 c N 2.105 120.564 118.600 -0.234 0.000 2.429 3 c HA 0.199 4.768 4.570 -0.002 0.000 0.277 3 c C 1.257 175.221 174.090 -0.209 0.000 1.262 3 c CA 0.420 56.593 56.329 -0.259 0.000 1.733 3 c CB -0.595 41.572 42.510 -0.571 0.000 2.010 3 c HN 0.715 nan 8.230 nan 0.000 0.483 4 A N -0.731 121.910 122.820 -0.298 0.000 2.594 4 A HA 0.691 5.010 4.320 -0.002 0.000 0.296 4 A C -1.024 176.442 177.584 -0.196 0.000 1.061 4 A CA -0.485 51.447 52.037 -0.176 0.000 0.689 4 A CB 1.052 19.996 19.000 -0.094 0.000 1.280 4 A HN 0.315 nan 8.150 nan 0.000 0.406 5 K N 1.018 121.344 120.400 -0.122 0.000 2.513 5 K HA 0.676 4.995 4.320 -0.002 0.000 0.251 5 K C -0.165 176.390 176.600 -0.075 0.000 0.939 5 K CA 0.280 56.497 56.287 -0.115 0.000 0.793 5 K CB 1.965 34.408 32.500 -0.096 0.000 1.241 5 K HN 2.136 nan 8.250 nan 0.000 0.431 6 G N 2.256 111.015 108.800 -0.069 0.000 2.344 6 G HA2 0.116 4.074 3.960 -0.002 0.000 0.282 6 G HA3 0.116 4.074 3.960 -0.002 0.000 0.282 6 G C -1.753 173.131 174.900 -0.027 0.000 1.281 6 G CA -0.876 44.200 45.100 -0.038 0.000 0.877 6 G HN 0.347 nan 8.290 nan 0.000 0.494 7 K N -0.061 120.334 120.400 -0.008 0.000 2.098 7 K HA 0.558 4.876 4.320 -0.002 0.000 0.257 7 K C 0.181 176.784 176.600 0.004 0.000 0.999 7 K CA -0.654 55.640 56.287 0.012 0.000 0.924 7 K CB 1.538 34.052 32.500 0.023 0.000 1.028 7 K HN 0.446 nan 8.250 nan 0.000 0.466 8 I N 2.598 123.184 120.570 0.028 0.000 2.452 8 I HA -0.039 4.130 4.170 -0.002 0.000 0.287 8 I C 1.481 177.607 176.117 0.015 0.000 1.079 8 I CA 0.286 61.593 61.300 0.013 0.000 1.387 8 I CB 0.517 38.560 38.000 0.072 0.000 1.404 8 I HN 0.544 nan 8.210 nan 0.000 0.522 9 E N 5.880 126.057 120.200 -0.039 0.000 2.122 9 E HA -0.006 4.342 4.350 -0.002 0.000 0.190 9 E C -0.451 176.231 176.600 0.137 0.000 0.977 9 E CA 0.892 57.307 56.400 0.024 0.000 0.820 9 E CB 0.300 29.998 29.700 -0.003 0.000 0.770 9 E HN 0.579 nan 8.360 nan 0.000 0.462 10 F N -1.037 118.932 119.950 0.032 0.000 2.713 10 F HA 0.541 5.068 4.527 -0.001 0.000 0.311 10 F C -1.043 174.761 175.800 0.008 0.000 1.141 10 F CA -1.466 56.546 58.000 0.021 0.000 0.939 10 F CB 0.988 39.989 39.000 0.001 0.000 1.325 10 F HN -0.204 nan 8.300 nan 0.000 0.453 11 S N 0.850 116.764 115.700 0.357 0.000 2.667 11 S HA 0.848 5.317 4.470 -0.002 0.000 0.292 11 S C -1.495 173.132 174.600 0.046 0.000 1.126 11 S CA -0.899 57.339 58.200 0.064 0.000 0.881 11 S CB 2.400 65.637 63.200 0.062 0.000 1.132 11 S HN 1.082 nan 8.310 nan 0.000 0.492 12 K N 0.526 120.679 120.400 -0.412 0.000 2.571 12 K HA 0.323 4.642 4.320 -0.002 0.000 0.252 12 K C -2.305 174.048 176.600 -0.412 0.000 0.956 12 K CA -0.582 55.570 56.287 -0.226 0.000 0.822 12 K CB 1.595 34.107 32.500 0.019 0.000 1.286 12 K HN 0.750 nan 8.250 nan 0.000 0.439 13 Y N 4.028 124.239 120.300 -0.149 0.000 2.336 13 Y HA 0.336 4.885 4.550 -0.002 0.000 0.335 13 Y C -0.449 175.479 175.900 0.047 0.000 1.046 13 Y CA 0.063 58.232 58.100 0.115 0.000 1.198 13 Y CB 0.735 39.320 38.460 0.208 0.000 1.182 13 Y HN 0.563 nan 8.280 nan 0.000 0.502 14 N N 4.360 122.931 118.700 -0.215 0.000 2.472 14 N HA 0.123 4.861 4.740 -0.002 0.000 0.289 14 N C 0.476 175.967 175.510 -0.032 0.000 1.156 14 N CA -0.507 52.495 53.050 -0.080 0.000 0.940 14 N CB 1.249 39.666 38.487 -0.118 0.000 1.200 14 N HN 0.763 nan 8.380 nan 0.000 0.511 15 E N -0.079 120.139 120.200 0.030 0.000 2.265 15 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 15 E C 0.024 176.649 176.600 0.043 0.000 0.996 15 E CA 0.975 57.415 56.400 0.066 0.000 0.832 15 E CB 0.076 29.796 29.700 0.034 0.000 0.756 15 E HN 0.534 nan 8.360 nan 0.000 0.491 16 D N -0.418 119.969 120.400 -0.022 0.000 2.325 16 D HA -0.066 4.573 4.640 -0.002 0.000 0.225 16 D C -0.196 176.123 176.300 0.032 0.000 1.096 16 D CA 0.130 54.125 54.000 -0.009 0.000 0.844 16 D CB -0.016 40.738 40.800 -0.077 0.000 0.925 16 D HN -0.066 nan 8.370 nan 0.000 0.513 17 D N -0.193 120.184 120.400 -0.039 0.000 3.076 17 D HA -0.161 4.477 4.640 -0.002 0.000 0.218 17 D C 0.202 176.454 176.300 -0.081 0.000 1.156 17 D CA 1.428 55.359 54.000 -0.115 0.000 0.921 17 D CB -2.016 38.964 40.800 0.300 0.000 1.113 17 D HN 0.575 nan 8.370 nan 0.000 0.418 18 T N -2.386 112.115 114.554 -0.087 0.000 2.849 18 T HA 0.638 4.987 4.350 -0.002 0.000 0.276 18 T C -0.177 174.551 174.700 0.048 0.000 0.971 18 T CA -0.771 61.385 62.100 0.093 0.000 0.949 18 T CB 2.030 70.977 68.868 0.133 0.000 1.093 18 T HN 0.057 nan 8.240 nan 0.000 0.545 19 F N 0.001 119.982 119.950 0.053 0.000 2.561 19 F HA 0.539 5.065 4.527 -0.002 0.000 0.313 19 F C -0.588 175.359 175.800 0.246 0.000 1.126 19 F CA -0.427 57.619 58.000 0.076 0.000 0.918 19 F CB 2.207 41.264 39.000 0.095 0.000 1.199 19 F HN 0.749 nan 8.300 nan 0.000 0.444 20 T N 5.319 119.813 114.554 -0.100 0.000 2.855 20 T HA 0.700 5.049 4.350 -0.002 0.000 0.281 20 T C -0.963 173.712 174.700 -0.043 0.000 1.007 20 T CA -0.570 61.593 62.100 0.105 0.000 1.009 20 T CB 1.551 70.505 68.868 0.144 0.000 0.983 20 T HN 0.549 nan 8.240 nan 0.000 0.455 21 V N 0.382 120.339 119.914 0.072 0.000 2.876 21 V HA 0.749 4.868 4.120 -0.002 0.000 0.312 21 V C -0.764 175.163 176.094 -0.279 0.000 1.085 21 V CA -1.230 61.013 62.300 -0.094 0.000 0.945 21 V CB 1.960 33.841 31.823 0.096 0.000 1.017 21 V HN 0.813 nan 8.190 nan 0.000 0.428 22 K N 2.535 122.575 120.400 -0.600 0.000 2.307 22 K HA 0.800 5.119 4.320 -0.002 0.000 0.263 22 K C -1.693 174.753 176.600 -0.258 0.000 0.973 22 K CA -0.538 55.418 56.287 -0.551 0.000 0.846 22 K CB 1.893 33.814 32.500 -0.965 0.000 1.100 22 K HN 0.744 nan 8.250 nan 0.000 0.438 23 V N 3.753 123.605 119.914 -0.103 0.000 2.638 23 V HA 0.145 4.263 4.120 -0.002 0.000 0.306 23 V C -0.368 175.719 176.094 -0.011 0.000 1.052 23 V CA -0.640 61.631 62.300 -0.049 0.000 0.885 23 V CB 1.482 33.270 31.823 -0.058 0.000 0.999 23 V HN 1.056 nan 8.190 nan 0.000 0.424 24 D N 3.736 124.122 120.400 -0.023 0.000 2.701 24 D HA -0.176 4.462 4.640 -0.002 0.000 0.235 24 D C 1.280 177.575 176.300 -0.008 0.000 1.155 24 D CA 2.153 56.147 54.000 -0.010 0.000 0.649 24 D CB -1.026 39.769 40.800 -0.007 0.000 1.050 24 D HN 1.641 nan 8.370 nan 0.000 0.425 25 G N -0.609 108.176 108.800 -0.023 0.000 2.184 25 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.264 25 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.264 25 G C 0.327 175.190 174.900 -0.061 0.000 0.975 25 G CA 0.811 45.895 45.100 -0.028 0.000 0.642 25 G HN 0.634 nan 8.290 nan 0.000 0.536 26 K N 0.244 120.589 120.400 -0.091 0.000 2.318 26 K HA 0.601 4.920 4.320 -0.002 0.000 0.249 26 K C -0.365 175.997 176.600 -0.396 0.000 0.942 26 K CA -0.720 55.424 56.287 -0.239 0.000 0.808 26 K CB 1.983 34.339 32.500 -0.240 0.000 1.189 26 K HN 0.259 nan 8.250 nan 0.000 0.428 27 E N 1.523 121.427 120.200 -0.493 0.000 2.191 27 E HA 0.339 4.688 4.350 -0.002 0.000 0.278 27 E C -1.207 175.039 176.600 -0.590 0.000 0.972 27 E CA -0.620 55.553 56.400 -0.379 0.000 0.804 27 E CB 1.083 30.708 29.700 -0.125 0.000 1.110 27 E HN 0.335 nan 8.360 nan 0.000 0.394 28 Y N 1.274 121.601 120.300 0.045 0.000 2.581 28 Y HA 0.455 5.004 4.550 -0.002 0.000 0.345 28 Y C -0.611 175.534 175.900 0.408 0.000 1.036 28 Y CA -1.025 57.157 58.100 0.137 0.000 1.042 28 Y CB 1.402 39.801 38.460 -0.101 0.000 1.289 28 Y HN 0.506 nan 8.280 nan 0.000 0.471 29 W N 0.026 121.647 121.300 0.535 0.000 2.962 29 W HA 0.780 5.439 4.660 -0.002 0.000 0.341 29 W C -1.683 174.870 176.519 0.057 0.000 1.155 29 W CA -1.122 56.416 57.345 0.323 0.000 1.165 29 W CB 1.570 31.116 29.460 0.143 0.000 1.435 29 W HN 0.565 nan 8.180 nan 0.000 0.546 30 T N 0.163 114.760 114.554 0.070 0.000 2.909 30 T HA 0.309 4.657 4.350 -0.002 0.000 0.299 30 T C 0.551 175.362 174.700 0.184 0.000 1.073 30 T CA -0.086 61.797 62.100 -0.362 0.000 0.999 30 T CB 1.510 69.777 68.868 -1.001 0.000 1.098 30 T HN 0.494 nan 8.240 nan 0.000 0.477 31 S N 2.967 118.773 115.700 0.176 0.000 2.556 31 S HA 0.255 4.724 4.470 -0.002 0.000 0.216 31 S C 0.539 175.217 174.600 0.130 0.000 0.970 31 S CA -0.557 57.793 58.200 0.249 0.000 0.912 31 S CB 0.019 63.368 63.200 0.249 0.000 0.790 31 S HN 0.546 nan 8.310 nan 0.000 0.504 32 R N 1.568 122.095 120.500 0.045 0.000 2.242 32 R HA 0.150 4.489 4.340 -0.002 0.000 0.334 32 R C 0.115 176.537 176.300 0.203 0.000 1.071 32 R CA -0.525 55.593 56.100 0.031 0.000 0.922 32 R CB -0.268 30.012 30.300 -0.033 0.000 1.023 32 R HN 0.411 nan 8.270 nan 0.000 0.458 33 W N 1.639 122.929 121.300 -0.015 0.000 2.363 33 W HA -0.105 4.555 4.660 -0.002 0.000 0.296 33 W C 1.466 177.956 176.519 -0.048 0.000 1.212 33 W CA 0.514 57.849 57.345 -0.016 0.000 1.260 33 W CB -0.643 28.826 29.460 0.016 0.000 1.131 33 W HN 0.504 nan 8.180 nan 0.000 0.530 34 N N 0.008 118.828 118.700 0.200 0.000 2.453 34 N HA -0.069 4.670 4.740 -0.002 0.000 0.183 34 N C 1.733 177.264 175.510 0.035 0.000 1.041 34 N CA 0.677 53.780 53.050 0.089 0.000 0.900 34 N CB -0.535 37.994 38.487 0.070 0.000 0.961 34 N HN 0.112 nan 8.380 nan 0.000 0.443 35 L N 0.200 121.453 121.223 0.051 0.000 2.376 35 L HA -0.096 4.243 4.340 -0.002 0.000 0.219 35 L C 2.010 178.828 176.870 -0.086 0.000 1.133 35 L CA 0.570 55.448 54.840 0.063 0.000 0.816 35 L CB -0.131 41.994 42.059 0.110 0.000 0.933 35 L HN 0.253 nan 8.230 nan 0.000 0.449 36 Q N 0.299 119.930 119.800 -0.281 0.000 1.993 36 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 36 Q C -0.525 175.164 176.000 -0.519 0.000 0.984 36 Q CA 1.719 57.012 55.803 -0.850 0.000 0.837 36 Q CB -1.071 27.223 28.738 -0.739 0.000 0.902 36 Q HN 0.416 nan 8.270 nan 0.000 0.423 37 P HA -0.141 nan 4.420 nan 0.000 0.219 37 P C 1.256 178.485 177.300 -0.118 0.000 1.150 37 P CA 1.172 64.184 63.100 -0.146 0.000 0.814 37 P CB -0.035 31.605 31.700 -0.100 0.000 0.787 38 L N -1.078 120.070 121.223 -0.124 0.000 2.046 38 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 38 L C 2.814 179.630 176.870 -0.090 0.000 1.077 38 L CA 1.320 56.031 54.840 -0.215 0.000 0.747 38 L CB -0.999 40.933 42.059 -0.213 0.000 0.896 38 L HN -0.106 nan 8.230 nan 0.000 0.432 39 L N -0.894 120.408 121.223 0.132 0.000 2.072 39 L HA -0.198 4.140 4.340 -0.002 0.000 0.205 39 L C 2.712 179.748 176.870 0.278 0.000 1.079 39 L CA 1.103 56.152 54.840 0.348 0.000 0.752 39 L CB -0.471 41.890 42.059 0.504 0.000 0.906 39 L HN 0.341 nan 8.230 nan 0.000 0.436 40 Q N -0.502 119.415 119.800 0.195 0.000 2.124 40 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 40 Q C 2.399 178.469 176.000 0.117 0.000 0.977 40 Q CA 1.893 57.825 55.803 0.216 0.000 0.850 40 Q CB -0.003 28.848 28.738 0.188 0.000 0.901 40 Q HN 0.397 nan 8.270 nan 0.000 0.429 41 S N -0.313 115.409 115.700 0.038 0.000 2.356 41 S HA -0.174 4.295 4.470 -0.002 0.000 0.223 41 S C 1.958 176.575 174.600 0.028 0.000 1.032 41 S CA 1.265 59.465 58.200 0.001 0.000 1.005 41 S CB -0.351 62.803 63.200 -0.077 0.000 0.867 41 S HN 0.534 nan 8.310 nan 0.000 0.449 42 A N 1.016 123.869 122.820 0.053 0.000 1.908 42 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 42 A C 2.217 179.883 177.584 0.138 0.000 1.181 42 A CA 1.947 54.068 52.037 0.139 0.000 0.627 42 A CB -1.053 18.164 19.000 0.361 0.000 0.818 42 A HN 0.774 nan 8.150 nan 0.000 0.445 43 Q N -0.438 119.454 119.800 0.154 0.000 2.050 43 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 43 Q C 2.008 178.069 176.000 0.101 0.000 0.980 43 Q CA 1.583 57.467 55.803 0.134 0.000 0.840 43 Q CB -0.233 28.605 28.738 0.167 0.000 0.898 43 Q HN 0.668 nan 8.270 nan 0.000 0.424 44 L N 0.331 121.609 121.223 0.092 0.000 2.093 44 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 44 L C 2.424 179.326 176.870 0.053 0.000 1.085 44 L CA 1.645 56.526 54.840 0.068 0.000 0.755 44 L CB -0.355 41.737 42.059 0.056 0.000 0.904 44 L HN 0.430 nan 8.230 nan 0.000 0.435 45 T N -3.762 110.822 114.554 0.050 0.000 3.144 45 T HA 0.245 4.594 4.350 -0.002 0.000 0.249 45 T C 1.287 176.014 174.700 0.046 0.000 1.089 45 T CA 0.310 62.433 62.100 0.039 0.000 0.989 45 T CB 0.374 69.258 68.868 0.027 0.000 0.992 45 T HN 0.439 nan 8.240 nan 0.000 0.540 46 G N 1.834 110.669 108.800 0.057 0.000 2.176 46 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.252 46 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.252 46 G C -0.002 174.934 174.900 0.060 0.000 1.024 46 G CA 0.195 45.328 45.100 0.055 0.000 0.755 46 G HN 0.594 nan 8.290 nan 0.000 0.507 47 M N 0.545 120.195 119.600 0.084 0.000 2.240 47 M HA 0.257 4.736 4.480 -0.002 0.000 0.333 47 M C 0.868 177.220 176.300 0.087 0.000 1.110 47 M CA 0.500 55.861 55.300 0.101 0.000 1.173 47 M CB 0.511 33.215 32.600 0.173 0.000 1.458 47 M HN 0.121 nan 8.290 nan 0.000 0.458 48 T N 2.766 117.357 114.554 0.062 0.000 2.780 48 T HA 0.419 4.767 4.350 -0.002 0.000 0.294 48 T C -0.353 174.348 174.700 0.000 0.000 0.949 48 T CA -0.714 61.399 62.100 0.021 0.000 1.074 48 T CB 0.287 69.156 68.868 0.002 0.000 0.910 48 T HN 0.524 nan 8.240 nan 0.000 0.501 49 V N 1.708 121.590 119.914 -0.054 0.000 2.581 49 V HA 0.816 4.935 4.120 -0.002 0.000 0.303 49 V C -0.170 175.786 176.094 -0.231 0.000 1.041 49 V CA -0.701 61.489 62.300 -0.183 0.000 0.907 49 V CB 1.924 33.633 31.823 -0.191 0.000 0.994 49 V HN 0.774 nan 8.190 nan 0.000 0.442 50 T N 6.462 120.832 114.554 -0.307 0.000 2.864 50 T HA 0.543 4.892 4.350 -0.002 0.000 0.310 50 T C -0.247 174.230 174.700 -0.372 0.000 1.040 50 T CA -0.220 61.711 62.100 -0.281 0.000 0.977 50 T CB 0.648 69.392 68.868 -0.206 0.000 0.976 50 T HN 0.584 nan 8.240 nan 0.000 0.459 51 I N 3.959 124.247 120.570 -0.469 0.000 2.416 51 I HA 0.309 4.478 4.170 -0.002 0.000 0.288 51 I C 0.552 176.385 176.117 -0.472 0.000 1.051 51 I CA -0.228 60.680 61.300 -0.653 0.000 1.375 51 I CB 0.284 37.622 38.000 -1.104 0.000 1.407 51 I HN 0.486 nan 8.210 nan 0.000 0.516 52 K N 4.062 124.270 120.400 -0.319 0.000 2.316 52 K HA 0.721 5.040 4.320 -0.002 0.000 0.251 52 K C -0.641 175.876 176.600 -0.139 0.000 0.934 52 K CA -0.631 55.533 56.287 -0.205 0.000 0.802 52 K CB 2.557 34.972 32.500 -0.142 0.000 1.171 52 K HN 0.590 nan 8.250 nan 0.000 0.426 53 S N 0.041 115.670 115.700 -0.119 0.000 2.597 53 S HA 0.147 4.615 4.470 -0.002 0.000 0.274 53 S C 0.261 174.826 174.600 -0.058 0.000 1.132 53 S CA -0.626 57.530 58.200 -0.074 0.000 0.835 53 S CB 1.284 64.441 63.200 -0.072 0.000 1.092 53 S HN 0.537 nan 8.310 nan 0.000 0.457 54 S N 1.120 116.797 115.700 -0.039 0.000 2.353 54 S HA 0.005 4.474 4.470 -0.002 0.000 0.222 54 S C 1.032 175.621 174.600 -0.019 0.000 1.035 54 S CA 1.854 60.038 58.200 -0.027 0.000 1.025 54 S CB -0.412 62.777 63.200 -0.019 0.000 0.902 54 S HN 1.068 nan 8.310 nan 0.000 0.440 55 T N -2.413 112.134 114.554 -0.012 0.000 2.885 55 T HA 0.507 4.856 4.350 -0.002 0.000 0.285 55 T C -0.161 174.554 174.700 0.024 0.000 1.019 55 T CA -0.879 61.226 62.100 0.009 0.000 1.010 55 T CB 1.700 70.582 68.868 0.023 0.000 1.022 55 T HN 0.136 nan 8.240 nan 0.000 0.466 56 c N 1.776 120.407 118.600 0.050 0.000 3.115 56 c HA 0.414 4.983 4.570 -0.002 0.000 0.277 56 c C 0.603 174.832 174.090 0.231 0.000 1.460 56 c CA -0.445 55.954 56.329 0.118 0.000 1.789 56 c CB -1.639 40.892 42.510 0.034 0.000 2.674 56 c HN 1.035 nan 8.230 nan 0.000 0.582 57 E N 1.714 121.997 120.200 0.138 0.000 2.392 57 E HA 0.174 4.523 4.350 -0.002 0.000 0.264 57 E C 0.399 177.007 176.600 0.013 0.000 1.024 57 E CA 0.427 56.873 56.400 0.076 0.000 0.903 57 E CB 0.649 30.381 29.700 0.052 0.000 0.963 57 E HN 0.308 nan 8.360 nan 0.000 0.432 58 S N 3.085 118.719 115.700 -0.111 0.000 2.558 58 S HA 0.314 4.783 4.470 -0.002 0.000 0.293 58 S C 1.002 175.525 174.600 -0.129 0.000 1.292 58 S CA 1.059 59.083 58.200 -0.294 0.000 1.063 58 S CB -0.426 62.651 63.200 -0.204 0.000 0.831 58 S HN 1.149 nan 8.310 nan 0.000 0.499 59 G N 2.858 111.582 108.800 -0.127 0.000 2.157 59 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 59 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 59 G C 0.185 175.281 174.900 0.326 0.000 0.979 59 G CA 0.309 45.487 45.100 0.130 0.000 0.650 59 G HN 0.964 nan 8.290 nan 0.000 0.529 60 S N -0.320 115.486 115.700 0.177 0.000 2.646 60 S HA 0.704 5.173 4.470 -0.002 0.000 0.276 60 S C 0.998 175.436 174.600 -0.270 0.000 1.222 60 S CA 0.524 58.804 58.200 0.133 0.000 1.014 60 S CB 0.959 64.249 63.200 0.149 0.000 0.991 60 S HN 1.388 nan 8.310 nan 0.000 0.533 61 G N 1.218 109.610 108.800 -0.680 0.000 2.476 61 G HA2 0.621 4.580 3.960 -0.002 0.000 0.286 61 G HA3 0.621 4.580 3.960 -0.002 0.000 0.286 61 G C -0.985 173.649 174.900 -0.444 0.000 1.177 61 G CA -0.535 43.728 45.100 -1.395 0.000 0.870 61 G HN 0.693 nan 8.290 nan 0.000 0.528 62 F N -2.278 117.352 119.950 -0.533 0.000 2.668 62 F HA 0.737 5.263 4.527 -0.002 0.000 0.309 62 F C -0.050 175.627 175.800 -0.205 0.000 1.117 62 F CA -1.160 56.660 58.000 -0.300 0.000 0.951 62 F CB 1.815 40.650 39.000 -0.275 0.000 1.323 62 F HN 0.730 nan 8.300 nan 0.000 0.451 63 A N 0.791 123.541 122.820 -0.117 0.000 2.554 63 A HA 0.409 4.728 4.320 -0.002 0.000 0.266 63 A C -0.608 176.982 177.584 0.011 0.000 0.938 63 A CA 0.018 51.964 52.037 -0.152 0.000 1.045 63 A CB -0.237 18.677 19.000 -0.143 0.000 1.198 63 A HN 0.820 nan 8.150 nan 0.000 0.528 64 E N 0.106 120.379 120.200 0.120 0.000 2.275 64 E HA 0.588 4.937 4.350 -0.002 0.000 0.270 64 E C -1.934 174.692 176.600 0.042 0.000 0.882 64 E CA -0.544 55.889 56.400 0.055 0.000 0.758 64 E CB 2.420 32.117 29.700 -0.005 0.000 1.195 64 E HN 0.455 nan 8.360 nan 0.000 0.419 65 V N 3.825 123.703 119.914 -0.060 0.000 2.924 65 V HA 0.337 4.456 4.120 -0.002 0.000 0.300 65 V C -1.718 174.081 176.094 -0.492 0.000 1.227 65 V CA -0.469 61.654 62.300 -0.296 0.000 0.954 65 V CB 1.943 33.580 31.823 -0.310 0.000 1.055 65 V HN 0.859 nan 8.190 nan 0.000 0.429 66 Q N 4.052 123.557 119.800 -0.492 0.000 2.235 66 Q HA 0.687 5.026 4.340 -0.002 0.000 0.256 66 Q C -1.905 173.747 176.000 -0.580 0.000 0.951 66 Q CA -0.563 55.012 55.803 -0.380 0.000 0.890 66 Q CB 1.746 30.376 28.738 -0.181 0.000 1.279 66 Q HN 0.711 nan 8.270 nan 0.000 0.444 67 F N 2.106 122.055 119.950 -0.003 0.000 2.507 67 F HA 0.466 4.992 4.527 -0.002 0.000 0.325 67 F C -0.551 175.248 175.800 -0.002 0.000 1.116 67 F CA -0.745 57.256 58.000 0.001 0.000 0.930 67 F CB 1.968 40.976 39.000 0.013 0.000 1.146 67 F HN 0.524 nan 8.300 nan 0.000 0.447 68 N N 1.260 120.058 118.700 0.163 0.000 2.249 68 N HA 0.311 5.049 4.740 -0.002 0.000 0.296 68 N C 0.278 175.841 175.510 0.088 0.000 1.051 68 N CA -0.666 52.441 53.050 0.095 0.000 0.815 68 N CB 1.305 39.817 38.487 0.041 0.000 1.487 68 N HN 0.357 nan 8.380 nan 0.000 0.475 69 N N 0.524 119.264 118.700 0.066 0.000 2.289 69 N HA -0.058 4.681 4.740 -0.002 0.000 0.184 69 N C -0.672 174.862 175.510 0.040 0.000 1.016 69 N CA 1.344 54.425 53.050 0.051 0.000 0.872 69 N CB 0.054 38.563 38.487 0.035 0.000 0.973 69 N HN 0.630 nan 8.380 nan 0.000 0.433 70 D N 0.000 120.420 120.400 0.033 0.000 6.856 70 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 70 D CA 0.000 54.013 54.000 0.022 0.000 0.868 70 D CB 0.000 40.810 40.800 0.016 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683