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_F 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 0.000 177.523 177.584 -0.102 0.000 0.000 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.000 1 A CB 0.000 18.967 19.000 -0.054 0.000 0.000 2 D N 1.157 121.497 120.400 -0.099 0.000 2.365 2 D HA 0.385 5.025 4.640 0.001 0.000 0.237 2 D C 0.877 177.089 176.300 -0.146 0.000 1.190 2 D CA -0.136 53.785 54.000 -0.131 0.000 0.867 2 D CB 0.843 41.580 40.800 -0.104 0.000 1.050 2 D HN 0.485 nan 8.370 nan 0.000 0.491 3 c N 2.086 120.546 118.600 -0.232 0.000 2.492 3 c HA 0.411 4.982 4.570 0.001 0.000 0.279 3 c C 1.109 175.097 174.090 -0.170 0.000 1.335 3 c CA 0.147 56.336 56.329 -0.234 0.000 1.734 3 c CB -0.457 41.752 42.510 -0.500 0.000 2.027 3 c HN 0.712 nan 8.230 nan 0.000 0.496 4 A N -0.142 122.535 122.820 -0.240 0.000 2.577 4 A HA 0.664 4.984 4.320 0.001 0.000 0.297 4 A C -1.080 176.402 177.584 -0.169 0.000 1.060 4 A CA -0.441 51.513 52.037 -0.139 0.000 0.697 4 A CB 0.953 19.922 19.000 -0.050 0.000 1.281 4 A HN 0.282 nan 8.150 nan 0.000 0.402 5 K N 1.349 121.684 120.400 -0.108 0.000 2.443 5 K HA 0.722 5.042 4.320 0.001 0.000 0.252 5 K C -0.088 176.469 176.600 -0.072 0.000 0.933 5 K CA 0.269 56.492 56.287 -0.105 0.000 0.792 5 K CB 2.037 34.485 32.500 -0.086 0.000 1.185 5 K HN 2.121 nan 8.250 nan 0.000 0.425 6 G N 2.388 111.146 108.800 -0.070 0.000 2.343 6 G HA2 0.061 4.022 3.960 0.001 0.000 0.289 6 G HA3 0.061 4.022 3.960 0.001 0.000 0.289 6 G C -1.685 173.195 174.900 -0.034 0.000 1.295 6 G CA -1.019 44.056 45.100 -0.041 0.000 0.869 6 G HN 0.473 nan 8.290 nan 0.000 0.522 7 K N -0.430 119.961 120.400 -0.014 0.000 2.126 7 K HA 0.553 4.873 4.320 0.001 0.000 0.257 7 K C 0.092 176.688 176.600 -0.007 0.000 1.007 7 K CA -0.478 55.811 56.287 0.004 0.000 0.928 7 K CB 1.539 34.051 32.500 0.019 0.000 1.013 7 K HN 0.346 nan 8.250 nan 0.000 0.473 8 I N 2.771 123.349 120.570 0.014 0.000 2.452 8 I HA -0.070 4.100 4.170 0.001 0.000 0.287 8 I C 1.214 177.333 176.117 0.003 0.000 1.079 8 I CA 0.413 61.710 61.300 -0.005 0.000 1.387 8 I CB 0.629 38.662 38.000 0.055 0.000 1.404 8 I HN 0.685 nan 8.210 nan 0.000 0.522 9 E N 5.816 125.988 120.200 -0.048 0.000 2.122 9 E HA -0.006 4.345 4.350 0.001 0.000 0.190 9 E C -0.457 176.225 176.600 0.136 0.000 0.977 9 E CA 0.877 57.289 56.400 0.020 0.000 0.820 9 E CB 0.324 30.024 29.700 -0.001 0.000 0.770 9 E HN 0.579 nan 8.360 nan 0.000 0.462 10 F N -1.160 118.803 119.950 0.021 0.000 2.713 10 F HA 0.525 5.052 4.527 0.000 0.000 0.311 10 F C -1.107 174.690 175.800 -0.004 0.000 1.141 10 F CA -1.447 56.561 58.000 0.012 0.000 0.939 10 F CB 0.977 39.974 39.000 -0.006 0.000 1.325 10 F HN -0.217 nan 8.300 nan 0.000 0.453 11 S N 1.002 116.882 115.700 0.300 0.000 2.634 11 S HA 0.841 5.312 4.470 0.001 0.000 0.296 11 S C -1.442 173.186 174.600 0.046 0.000 1.104 11 S CA -0.909 57.298 58.200 0.012 0.000 0.920 11 S CB 2.354 65.591 63.200 0.062 0.000 1.111 11 S HN 1.073 nan 8.310 nan 0.000 0.493 12 K N 0.594 120.757 120.400 -0.395 0.000 2.561 12 K HA 0.337 4.657 4.320 0.001 0.000 0.254 12 K C -2.269 174.133 176.600 -0.329 0.000 0.942 12 K CA -0.612 55.574 56.287 -0.169 0.000 0.818 12 K CB 1.638 34.188 32.500 0.084 0.000 1.306 12 K HN 0.756 nan 8.250 nan 0.000 0.435 13 Y N 3.879 124.123 120.300 -0.093 0.000 2.316 13 Y HA 0.337 4.887 4.550 0.001 0.000 0.331 13 Y C -0.411 175.526 175.900 0.061 0.000 1.083 13 Y CA 0.065 58.244 58.100 0.132 0.000 1.206 13 Y CB 0.786 39.366 38.460 0.200 0.000 1.195 13 Y HN 0.585 nan 8.280 nan 0.000 0.497 14 N N 4.222 122.769 118.700 -0.256 0.000 2.477 14 N HA 0.126 4.867 4.740 0.001 0.000 0.284 14 N C 0.483 175.964 175.510 -0.047 0.000 1.182 14 N CA -0.492 52.499 53.050 -0.099 0.000 0.949 14 N CB 1.161 39.574 38.487 -0.123 0.000 1.204 14 N HN 0.749 nan 8.380 nan 0.000 0.526 15 E N -0.064 120.150 120.200 0.023 0.000 2.265 15 E HA -0.173 4.178 4.350 0.001 0.000 0.196 15 E C 0.013 176.640 176.600 0.046 0.000 0.996 15 E CA 0.958 57.397 56.400 0.066 0.000 0.832 15 E CB 0.027 29.749 29.700 0.037 0.000 0.756 15 E HN 0.543 nan 8.360 nan 0.000 0.491 16 D N -0.046 120.344 120.400 -0.016 0.000 2.336 16 D HA -0.065 4.575 4.640 0.001 0.000 0.228 16 D C -0.210 176.117 176.300 0.045 0.000 1.120 16 D CA 0.102 54.104 54.000 0.004 0.000 0.839 16 D CB -0.046 40.719 40.800 -0.058 0.000 0.932 16 D HN -0.096 nan 8.370 nan 0.000 0.509 17 D N -0.168 120.206 120.400 -0.042 0.000 3.076 17 D HA -0.156 4.484 4.640 0.001 0.000 0.218 17 D C 0.160 176.415 176.300 -0.075 0.000 1.156 17 D CA 1.410 55.334 54.000 -0.127 0.000 0.921 17 D CB -2.056 38.914 40.800 0.283 0.000 1.113 17 D HN 0.577 nan 8.370 nan 0.000 0.418 18 T N -2.421 112.078 114.554 -0.090 0.000 2.884 18 T HA 0.664 5.014 4.350 0.001 0.000 0.277 18 T C -0.199 174.525 174.700 0.041 0.000 0.976 18 T CA -0.809 61.355 62.100 0.106 0.000 0.956 18 T CB 2.135 71.097 68.868 0.157 0.000 1.113 18 T HN 0.062 nan 8.240 nan 0.000 0.554 19 F N 0.080 120.070 119.950 0.067 0.000 2.573 19 F HA 0.516 5.044 4.527 0.001 0.000 0.316 19 F C -0.685 175.278 175.800 0.272 0.000 1.148 19 F CA -0.420 57.634 58.000 0.089 0.000 0.940 19 F CB 2.107 41.171 39.000 0.107 0.000 1.214 19 F HN 0.748 nan 8.300 nan 0.000 0.448 20 T N 5.578 120.081 114.554 -0.084 0.000 2.859 20 T HA 0.691 5.042 4.350 0.001 0.000 0.281 20 T C -0.850 173.781 174.700 -0.115 0.000 1.005 20 T CA -0.544 61.604 62.100 0.081 0.000 1.025 20 T CB 1.469 70.406 68.868 0.116 0.000 0.977 20 T HN 0.550 nan 8.240 nan 0.000 0.458 21 V N 0.508 120.420 119.914 -0.004 0.000 2.962 21 V HA 0.762 4.883 4.120 0.001 0.000 0.313 21 V C -0.739 175.135 176.094 -0.367 0.000 1.099 21 V CA -1.268 60.921 62.300 -0.186 0.000 0.971 21 V CB 1.997 33.823 31.823 0.004 0.000 1.028 21 V HN 0.813 nan 8.190 nan 0.000 0.430 22 K N 2.227 122.237 120.400 -0.650 0.000 2.307 22 K HA 0.807 5.127 4.320 0.001 0.000 0.263 22 K C -1.816 174.616 176.600 -0.279 0.000 0.973 22 K CA -0.551 55.395 56.287 -0.568 0.000 0.846 22 K CB 1.967 33.895 32.500 -0.954 0.000 1.100 22 K HN 0.731 nan 8.250 nan 0.000 0.438 23 V N 3.863 123.693 119.914 -0.139 0.000 2.623 23 V HA 0.143 4.264 4.120 0.001 0.000 0.304 23 V C -0.465 175.607 176.094 -0.036 0.000 1.054 23 V CA -0.581 61.670 62.300 -0.082 0.000 0.882 23 V CB 1.474 33.242 31.823 -0.093 0.000 1.002 23 V HN 1.072 nan 8.190 nan 0.000 0.424 24 D N 3.879 124.257 120.400 -0.036 0.000 2.701 24 D HA -0.173 4.467 4.640 0.001 0.000 0.235 24 D C 1.275 177.567 176.300 -0.013 0.000 1.155 24 D CA 2.181 56.170 54.000 -0.018 0.000 0.649 24 D CB -1.009 39.782 40.800 -0.015 0.000 1.050 24 D HN 1.641 nan 8.370 nan 0.000 0.425 25 G N -0.664 108.121 108.800 -0.026 0.000 2.184 25 G HA2 -0.365 3.595 3.960 0.001 0.000 0.264 25 G HA3 -0.365 3.595 3.960 0.001 0.000 0.264 25 G C 0.362 175.230 174.900 -0.052 0.000 0.975 25 G CA 0.787 45.873 45.100 -0.024 0.000 0.642 25 G HN 0.630 nan 8.290 nan 0.000 0.536 26 K N 0.389 120.742 120.400 -0.077 0.000 2.259 26 K HA 0.592 4.912 4.320 0.001 0.000 0.249 26 K C -0.328 176.065 176.600 -0.345 0.000 0.942 26 K CA -0.672 55.500 56.287 -0.192 0.000 0.816 26 K CB 1.822 34.248 32.500 -0.123 0.000 1.155 26 K HN 0.289 nan 8.250 nan 0.000 0.428 27 E N 1.626 121.533 120.200 -0.487 0.000 2.191 27 E HA 0.347 4.697 4.350 0.001 0.000 0.278 27 E C -1.249 174.945 176.600 -0.678 0.000 0.972 27 E CA -0.681 55.473 56.400 -0.411 0.000 0.804 27 E CB 1.180 30.786 29.700 -0.156 0.000 1.110 27 E HN 0.331 nan 8.360 nan 0.000 0.394 28 Y N 1.411 121.708 120.300 -0.005 0.000 2.534 28 Y HA 0.409 4.959 4.550 -0.001 0.000 0.345 28 Y C -0.698 175.410 175.900 0.346 0.000 1.031 28 Y CA -1.042 57.098 58.100 0.066 0.000 1.022 28 Y CB 1.391 39.717 38.460 -0.222 0.000 1.292 28 Y HN 0.513 nan 8.280 nan 0.000 0.459 29 W N 0.461 122.074 121.300 0.521 0.000 2.882 29 W HA 0.800 5.459 4.660 -0.000 0.000 0.345 29 W C -1.610 175.013 176.519 0.172 0.000 1.125 29 W CA -1.131 56.430 57.345 0.360 0.000 1.167 29 W CB 1.614 31.171 29.460 0.161 0.000 1.431 29 W HN 0.561 nan 8.180 nan 0.000 0.543 30 T N 0.226 114.889 114.554 0.182 0.000 2.912 30 T HA 0.295 4.646 4.350 0.001 0.000 0.299 30 T C 0.539 175.364 174.700 0.208 0.000 1.052 30 T CA -0.131 61.802 62.100 -0.279 0.000 0.996 30 T CB 1.483 69.809 68.868 -0.902 0.000 1.070 30 T HN 0.492 nan 8.240 nan 0.000 0.465 31 S N 3.052 118.860 115.700 0.180 0.000 2.556 31 S HA 0.250 4.720 4.470 0.001 0.000 0.216 31 S C 0.492 175.175 174.600 0.138 0.000 0.970 31 S CA -0.570 57.788 58.200 0.264 0.000 0.912 31 S CB 0.012 63.371 63.200 0.266 0.000 0.790 31 S HN 0.540 nan 8.310 nan 0.000 0.504 32 R N 1.507 122.034 120.500 0.044 0.000 2.248 32 R HA 0.162 4.502 4.340 0.001 0.000 0.337 32 R C 0.034 176.454 176.300 0.200 0.000 1.085 32 R CA -0.572 55.546 56.100 0.031 0.000 0.934 32 R CB -0.360 29.913 30.300 -0.045 0.000 1.034 32 R HN 0.407 nan 8.270 nan 0.000 0.465 33 W N 1.842 123.134 121.300 -0.013 0.000 2.350 33 W HA -0.116 4.544 4.660 -0.000 0.000 0.289 33 W C 1.307 177.801 176.519 -0.041 0.000 1.215 33 W CA 0.424 57.764 57.345 -0.008 0.000 1.236 33 W CB -0.584 28.891 29.460 0.024 0.000 1.130 33 W HN 0.497 nan 8.180 nan 0.000 0.541 34 N N 0.129 118.947 118.700 0.197 0.000 2.205 34 N HA -0.138 4.602 4.740 0.001 0.000 0.186 34 N C 1.780 177.317 175.510 0.046 0.000 1.015 34 N CA 1.133 54.241 53.050 0.096 0.000 0.862 34 N CB -0.898 37.629 38.487 0.067 0.000 0.986 34 N HN 0.195 nan 8.380 nan 0.000 0.429 35 L N 0.884 122.139 121.223 0.052 0.000 2.465 35 L HA -0.088 4.252 4.340 0.001 0.000 0.224 35 L C 2.119 178.936 176.870 -0.087 0.000 1.145 35 L CA 0.482 55.358 54.840 0.061 0.000 0.834 35 L CB -0.176 41.947 42.059 0.107 0.000 0.944 35 L HN 0.207 nan 8.230 nan 0.000 0.451 36 Q N 0.331 119.972 119.800 -0.266 0.000 2.002 36 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 36 Q C -0.538 175.171 176.000 -0.485 0.000 0.988 36 Q CA 1.681 57.024 55.803 -0.768 0.000 0.843 36 Q CB -1.130 27.210 28.738 -0.663 0.000 0.908 36 Q HN 0.426 nan 8.270 nan 0.000 0.420 37 P HA -0.097 nan 4.420 nan 0.000 0.222 37 P C 1.071 178.320 177.300 -0.084 0.000 1.153 37 P CA 1.051 64.080 63.100 -0.118 0.000 0.798 37 P CB -0.038 31.614 31.700 -0.081 0.000 0.796 38 L N -1.363 119.805 121.223 -0.091 0.000 2.093 38 L HA -0.103 4.238 4.340 0.001 0.000 0.208 38 L C 2.511 179.370 176.870 -0.019 0.000 1.085 38 L CA 1.200 55.950 54.840 -0.150 0.000 0.755 38 L CB -0.977 40.972 42.059 -0.183 0.000 0.904 38 L HN -0.069 nan 8.230 nan 0.000 0.435 39 L N -0.570 120.747 121.223 0.158 0.000 2.109 39 L HA -0.187 4.153 4.340 0.001 0.000 0.207 39 L C 2.730 179.766 176.870 0.277 0.000 1.086 39 L CA 1.059 56.115 54.840 0.359 0.000 0.760 39 L CB -0.425 41.926 42.059 0.487 0.000 0.910 39 L HN 0.352 nan 8.230 nan 0.000 0.437 40 Q N -0.233 119.679 119.800 0.186 0.000 2.084 40 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 40 Q C 2.256 178.327 176.000 0.118 0.000 0.978 40 Q CA 1.919 57.840 55.803 0.196 0.000 0.844 40 Q CB 0.100 28.932 28.738 0.158 0.000 0.898 40 Q HN 0.396 nan 8.270 nan 0.000 0.426 41 S N 0.475 116.206 115.700 0.051 0.000 2.368 41 S HA -0.148 4.323 4.470 0.001 0.000 0.225 41 S C 1.981 176.606 174.600 0.042 0.000 1.030 41 S CA 1.013 59.222 58.200 0.015 0.000 0.999 41 S CB -0.377 62.791 63.200 -0.053 0.000 0.844 41 S HN 0.588 nan 8.310 nan 0.000 0.459 42 A N 1.267 124.130 122.820 0.073 0.000 1.908 42 A HA -0.221 4.100 4.320 0.001 0.000 0.218 42 A C 2.115 179.785 177.584 0.143 0.000 1.181 42 A CA 1.854 53.982 52.037 0.151 0.000 0.627 42 A CB -0.747 18.474 19.000 0.369 0.000 0.818 42 A HN 0.587 nan 8.150 nan 0.000 0.445 43 Q N -0.424 119.470 119.800 0.156 0.000 2.050 43 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 43 Q C 2.005 178.065 176.000 0.101 0.000 0.980 43 Q CA 1.489 57.372 55.803 0.133 0.000 0.840 43 Q CB -0.245 28.592 28.738 0.164 0.000 0.898 43 Q HN 0.662 nan 8.270 nan 0.000 0.424 44 L N 0.358 121.636 121.223 0.093 0.000 2.079 44 L HA -0.151 4.189 4.340 0.001 0.000 0.210 44 L C 2.317 179.220 176.870 0.055 0.000 1.081 44 L CA 1.740 56.621 54.840 0.069 0.000 0.752 44 L CB -0.359 41.734 42.059 0.057 0.000 0.896 44 L HN 0.451 nan 8.230 nan 0.000 0.433 45 T N -4.175 110.412 114.554 0.054 0.000 3.086 45 T HA 0.275 4.625 4.350 0.001 0.000 0.250 45 T C 1.270 175.999 174.700 0.049 0.000 1.074 45 T CA 0.282 62.408 62.100 0.043 0.000 0.988 45 T CB 0.523 69.411 68.868 0.034 0.000 0.988 45 T HN 0.417 nan 8.240 nan 0.000 0.530 46 G N 2.082 110.918 108.800 0.059 0.000 2.221 46 G HA2 -0.264 3.696 3.960 0.001 0.000 0.265 46 G HA3 -0.264 3.696 3.960 0.001 0.000 0.265 46 G C 0.014 174.950 174.900 0.060 0.000 1.041 46 G CA 0.201 45.334 45.100 0.055 0.000 0.807 46 G HN 0.589 nan 8.290 nan 0.000 0.502 47 M N 0.330 119.981 119.600 0.085 0.000 2.245 47 M HA 0.265 4.745 4.480 0.001 0.000 0.330 47 M C 0.825 177.173 176.300 0.081 0.000 1.098 47 M CA 0.600 55.961 55.300 0.102 0.000 1.172 47 M CB 0.484 33.193 32.600 0.182 0.000 1.467 47 M HN 0.110 nan 8.290 nan 0.000 0.454 48 T N 2.713 117.302 114.554 0.057 0.000 2.743 48 T HA 0.461 4.811 4.350 0.001 0.000 0.293 48 T C -0.362 174.331 174.700 -0.011 0.000 0.945 48 T CA -0.729 61.380 62.100 0.015 0.000 1.030 48 T CB 0.361 69.230 68.868 0.002 0.000 0.912 48 T HN 0.523 nan 8.240 nan 0.000 0.483 49 V N 1.778 121.652 119.914 -0.066 0.000 2.769 49 V HA 0.845 4.965 4.120 0.001 0.000 0.312 49 V C -0.183 175.780 176.094 -0.218 0.000 1.058 49 V CA -0.710 61.477 62.300 -0.189 0.000 0.952 49 V CB 2.010 33.689 31.823 -0.239 0.000 1.019 49 V HN 0.746 nan 8.190 nan 0.000 0.445 50 T N 5.939 120.325 114.554 -0.281 0.000 2.833 50 T HA 0.550 4.901 4.350 0.001 0.000 0.297 50 T C -0.274 174.219 174.700 -0.345 0.000 1.015 50 T CA -0.225 61.721 62.100 -0.256 0.000 0.963 50 T CB 0.727 69.482 68.868 -0.188 0.000 0.955 50 T HN 0.589 nan 8.240 nan 0.000 0.449 51 I N 3.812 124.117 120.570 -0.441 0.000 2.471 51 I HA 0.282 4.453 4.170 0.001 0.000 0.286 51 I C 0.566 176.409 176.117 -0.457 0.000 1.079 51 I CA -0.166 60.758 61.300 -0.628 0.000 1.398 51 I CB 0.202 37.582 38.000 -1.033 0.000 1.403 51 I HN 0.479 nan 8.210 nan 0.000 0.530 52 K N 4.168 124.385 120.400 -0.305 0.000 2.345 52 K HA 0.639 4.960 4.320 0.001 0.000 0.255 52 K C -0.611 175.902 176.600 -0.144 0.000 0.934 52 K CA -0.473 55.694 56.287 -0.200 0.000 0.801 52 K CB 2.374 34.797 32.500 -0.129 0.000 1.137 52 K HN 0.621 nan 8.250 nan 0.000 0.424 53 S N 0.085 115.701 115.700 -0.141 0.000 2.567 53 S HA 0.151 4.621 4.470 0.001 0.000 0.270 53 S C 0.362 174.922 174.600 -0.068 0.000 1.152 53 S CA -0.518 57.627 58.200 -0.091 0.000 0.835 53 S CB 1.197 64.339 63.200 -0.097 0.000 1.115 53 S HN 0.614 nan 8.310 nan 0.000 0.459 54 S N 0.954 116.628 115.700 -0.043 0.000 2.489 54 S HA 0.169 4.639 4.470 0.001 0.000 0.228 54 S C 0.533 175.125 174.600 -0.014 0.000 0.995 54 S CA 0.439 58.622 58.200 -0.028 0.000 0.934 54 S CB -0.270 62.918 63.200 -0.019 0.000 0.771 54 S HN 0.636 nan 8.310 nan 0.000 0.522 55 T N 1.077 115.627 114.554 -0.006 0.000 2.815 55 T HA 0.400 4.751 4.350 0.001 0.000 0.289 55 T C -0.139 174.596 174.700 0.057 0.000 1.000 55 T CA -0.637 61.479 62.100 0.026 0.000 0.958 55 T CB 1.298 70.191 68.868 0.041 0.000 0.944 55 T HN 0.251 nan 8.240 nan 0.000 0.442 56 c N 2.293 120.937 118.600 0.072 0.000 2.855 56 c HA 0.257 4.827 4.570 0.001 0.000 0.279 56 c C 1.288 175.527 174.090 0.248 0.000 1.270 56 c CA -0.559 55.859 56.329 0.149 0.000 1.702 56 c CB -1.227 41.315 42.510 0.053 0.000 1.949 56 c HN 0.830 nan 8.230 nan 0.000 0.618 57 E N 1.953 122.244 120.200 0.151 0.000 2.452 57 E HA 0.037 4.387 4.350 0.001 0.000 0.261 57 E C 0.338 176.946 176.600 0.013 0.000 0.987 57 E CA 0.169 56.617 56.400 0.080 0.000 0.926 57 E CB 0.607 30.344 29.700 0.061 0.000 0.934 57 E HN 0.381 nan 8.360 nan 0.000 0.452 58 S N 2.550 118.185 115.700 -0.109 0.000 2.563 58 S HA 0.251 4.721 4.470 0.001 0.000 0.284 58 S C 1.024 175.506 174.600 -0.197 0.000 1.331 58 S CA 0.907 58.901 58.200 -0.344 0.000 1.047 58 S CB 0.356 63.419 63.200 -0.227 0.000 0.859 58 S HN 0.867 nan 8.310 nan 0.000 0.514 59 G N 2.339 111.002 108.800 -0.229 0.000 2.199 59 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 59 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 59 G C 0.278 175.339 174.900 0.269 0.000 0.982 59 G CA 0.565 45.697 45.100 0.054 0.000 0.632 59 G HN 1.601 nan 8.290 nan 0.000 0.529 60 S N -0.122 115.669 115.700 0.151 0.000 2.686 60 S HA 0.776 5.246 4.470 0.001 0.000 0.270 60 S C 0.817 175.321 174.600 -0.160 0.000 1.194 60 S CA 0.349 58.676 58.200 0.212 0.000 0.990 60 S CB 1.695 64.992 63.200 0.161 0.000 1.029 60 S HN 1.642 nan 8.310 nan 0.000 0.560 61 G N -0.438 108.038 108.800 -0.540 0.000 2.502 61 G HA2 0.655 4.615 3.960 0.001 0.000 0.305 61 G HA3 0.655 4.615 3.960 0.001 0.000 0.305 61 G C -0.957 173.701 174.900 -0.404 0.000 1.190 61 G CA -0.914 43.397 45.100 -1.314 0.000 0.933 61 G HN 1.045 nan 8.290 nan 0.000 0.503 62 F N -2.665 116.943 119.950 -0.569 0.000 2.668 62 F HA 0.747 5.274 4.527 0.001 0.000 0.309 62 F C -0.051 175.609 175.800 -0.233 0.000 1.117 62 F CA -1.252 56.554 58.000 -0.324 0.000 0.951 62 F CB 1.799 40.623 39.000 -0.293 0.000 1.323 62 F HN 0.731 nan 8.300 nan 0.000 0.451 63 A N 0.835 123.508 122.820 -0.245 0.000 2.596 63 A HA 0.405 4.726 4.320 0.001 0.000 0.276 63 A C -0.541 177.008 177.584 -0.059 0.000 0.962 63 A CA 0.044 51.919 52.037 -0.269 0.000 1.010 63 A CB -0.225 18.657 19.000 -0.196 0.000 1.220 63 A HN 0.816 nan 8.150 nan 0.000 0.549 64 E N 0.130 120.378 120.200 0.080 0.000 2.246 64 E HA 0.582 4.932 4.350 0.001 0.000 0.266 64 E C -1.984 174.661 176.600 0.075 0.000 0.880 64 E CA -0.516 55.915 56.400 0.052 0.000 0.762 64 E CB 2.333 32.029 29.700 -0.005 0.000 1.180 64 E HN 0.330 nan 8.360 nan 0.000 0.416 65 V N 3.987 123.890 119.914 -0.019 0.000 2.817 65 V HA 0.346 4.466 4.120 0.001 0.000 0.303 65 V C -1.561 174.289 176.094 -0.406 0.000 1.151 65 V CA -0.465 61.697 62.300 -0.230 0.000 0.929 65 V CB 1.987 33.669 31.823 -0.235 0.000 1.030 65 V HN 0.861 nan 8.190 nan 0.000 0.427 66 Q N 4.106 123.659 119.800 -0.411 0.000 2.230 66 Q HA 0.640 4.980 4.340 0.001 0.000 0.253 66 Q C -1.866 173.850 176.000 -0.475 0.000 0.919 66 Q CA -0.557 55.066 55.803 -0.300 0.000 0.908 66 Q CB 1.678 30.328 28.738 -0.146 0.000 1.245 66 Q HN 0.706 nan 8.270 nan 0.000 0.437 67 F N 2.497 122.448 119.950 0.002 0.000 2.449 67 F HA 0.441 4.970 4.527 0.002 0.000 0.342 67 F C -0.378 175.422 175.800 0.001 0.000 1.127 67 F CA -0.690 57.313 58.000 0.005 0.000 0.975 67 F CB 1.660 40.669 39.000 0.016 0.000 1.146 67 F HN 0.521 nan 8.300 nan 0.000 0.444 68 N N 1.756 120.541 118.700 0.142 0.000 2.272 68 N HA 0.425 5.165 4.740 0.001 0.000 0.305 68 N C -0.820 174.740 175.510 0.082 0.000 1.103 68 N CA -0.885 52.217 53.050 0.087 0.000 0.791 68 N CB 1.191 39.699 38.487 0.035 0.000 1.356 68 N HN 0.416 nan 8.380 nan 0.000 0.486 69 N N 0.132 118.868 118.700 0.060 0.000 2.476 69 N HA 0.257 4.997 4.740 0.001 0.000 0.287 69 N C -0.595 174.934 175.510 0.033 0.000 1.262 69 N CA -0.260 52.818 53.050 0.047 0.000 0.980 69 N CB 0.432 38.940 38.487 0.036 0.000 1.163 69 N HN 0.486 nan 8.380 nan 0.000 0.592 70 D N 0.000 120.416 120.400 0.027 0.000 6.856 70 D HA 0.000 4.640 4.640 0.001 0.000 0.175 70 D CA 0.000 54.011 54.000 0.019 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