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 3mxg_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL 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 0.000 177.520 177.584 -0.106 0.000 0.000 1 A CA 0.000 51.994 52.037 -0.072 0.000 0.000 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.000 2 D N 2.089 122.426 120.400 -0.105 0.000 2.346 2 D HA 0.219 4.859 4.640 -0.001 0.000 0.267 2 D C 1.156 177.368 176.300 -0.147 0.000 1.320 2 D CA 0.037 53.954 54.000 -0.139 0.000 0.951 2 D CB 0.370 41.102 40.800 -0.114 0.000 1.079 2 D HN 0.493 nan 8.370 nan 0.000 0.509 3 c N 2.167 120.635 118.600 -0.220 0.000 2.489 3 c HA 0.242 4.811 4.570 -0.001 0.000 0.279 3 c C 1.256 175.236 174.090 -0.184 0.000 1.266 3 c CA 0.432 56.632 56.329 -0.214 0.000 1.707 3 c CB -0.410 41.845 42.510 -0.424 0.000 2.059 3 c HN 0.712 nan 8.230 nan 0.000 0.481 4 A N -0.410 122.236 122.820 -0.289 0.000 2.515 4 A HA 0.735 5.055 4.320 -0.001 0.000 0.298 4 A C -0.900 176.560 177.584 -0.207 0.000 1.059 4 A CA -0.402 51.512 52.037 -0.205 0.000 0.698 4 A CB 1.163 20.032 19.000 -0.219 0.000 1.289 4 A HN 0.372 nan 8.150 nan 0.000 0.404 5 K N 0.784 121.102 120.400 -0.137 0.000 2.525 5 K HA 0.646 4.966 4.320 -0.001 0.000 0.254 5 K C -0.246 176.299 176.600 -0.091 0.000 0.934 5 K CA 0.239 56.449 56.287 -0.128 0.000 0.802 5 K CB 2.119 34.555 32.500 -0.107 0.000 1.295 5 K HN 2.076 nan 8.250 nan 0.000 0.433 6 G N 2.353 111.099 108.800 -0.089 0.000 2.350 6 G HA2 0.030 3.990 3.960 -0.001 0.000 0.282 6 G HA3 0.030 3.990 3.960 -0.001 0.000 0.282 6 G C -1.647 173.220 174.900 -0.055 0.000 1.314 6 G CA -0.966 44.099 45.100 -0.059 0.000 0.915 6 G HN 0.448 nan 8.290 nan 0.000 0.499 7 K N -0.599 119.782 120.400 -0.031 0.000 2.098 7 K HA 0.617 4.937 4.320 -0.001 0.000 0.244 7 K C -0.340 176.248 176.600 -0.021 0.000 1.014 7 K CA -0.635 55.645 56.287 -0.011 0.000 0.917 7 K CB 1.649 34.154 32.500 0.009 0.000 1.072 7 K HN 0.332 nan 8.250 nan 0.000 0.477 8 I N 2.288 122.860 120.570 0.003 0.000 2.337 8 I HA -0.035 4.135 4.170 -0.001 0.000 0.291 8 I C 1.439 177.557 176.117 0.001 0.000 1.046 8 I CA 0.264 61.559 61.300 -0.007 0.000 1.324 8 I CB 0.694 38.725 38.000 0.051 0.000 1.409 8 I HN 0.624 nan 8.210 nan 0.000 0.494 9 E N 5.615 125.779 120.200 -0.061 0.000 2.028 9 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 9 E C -0.268 176.401 176.600 0.115 0.000 0.988 9 E CA 1.388 57.783 56.400 -0.008 0.000 0.799 9 E CB 0.180 29.840 29.700 -0.067 0.000 0.755 9 E HN 0.577 nan 8.360 nan 0.000 0.447 10 F N -1.404 118.571 119.950 0.042 0.000 2.685 10 F HA 0.574 5.100 4.527 -0.001 0.000 0.315 10 F C -0.795 175.030 175.800 0.040 0.000 1.126 10 F CA -1.420 56.605 58.000 0.041 0.000 0.950 10 F CB 1.097 40.110 39.000 0.022 0.000 1.360 10 F HN -0.201 nan 8.300 nan 0.000 0.469 11 S N 0.590 116.521 115.700 0.385 0.000 2.671 11 S HA 0.804 5.274 4.470 -0.001 0.000 0.299 11 S C -1.402 173.275 174.600 0.129 0.000 1.116 11 S CA -0.896 57.410 58.200 0.177 0.000 0.912 11 S CB 2.213 65.508 63.200 0.159 0.000 1.130 11 S HN 1.044 nan 8.310 nan 0.000 0.501 12 K N 0.631 120.882 120.400 -0.249 0.000 2.581 12 K HA 0.326 4.645 4.320 -0.001 0.000 0.249 12 K C -2.190 174.203 176.600 -0.345 0.000 0.966 12 K CA -0.617 55.571 56.287 -0.165 0.000 0.811 12 K CB 1.433 33.945 32.500 0.021 0.000 1.223 12 K HN 0.730 nan 8.250 nan 0.000 0.438 13 Y N 4.366 124.567 120.300 -0.166 0.000 2.436 13 Y HA 0.263 4.813 4.550 -0.000 0.000 0.336 13 Y C -0.492 175.423 175.900 0.025 0.000 1.049 13 Y CA 0.036 58.164 58.100 0.046 0.000 1.294 13 Y CB 0.588 39.187 38.460 0.231 0.000 1.179 13 Y HN 0.546 nan 8.280 nan 0.000 0.520 14 N N 5.285 123.857 118.700 -0.212 0.000 2.487 14 N HA 0.015 4.755 4.740 -0.001 0.000 0.292 14 N C 1.000 176.483 175.510 -0.044 0.000 1.108 14 N CA -0.401 52.583 53.050 -0.109 0.000 0.956 14 N CB 1.322 39.697 38.487 -0.187 0.000 1.176 14 N HN 0.758 nan 8.380 nan 0.000 0.484 15 E N 1.279 121.494 120.200 0.024 0.000 2.147 15 E HA -0.234 4.116 4.350 -0.001 0.000 0.199 15 E C -0.051 176.556 176.600 0.011 0.000 1.005 15 E CA 1.501 57.933 56.400 0.053 0.000 0.810 15 E CB -0.003 29.708 29.700 0.019 0.000 0.736 15 E HN 0.651 nan 8.360 nan 0.000 0.460 16 D N -0.424 119.924 120.400 -0.087 0.000 2.325 16 D HA -0.033 4.607 4.640 -0.001 0.000 0.234 16 D C -0.113 176.095 176.300 -0.155 0.000 1.122 16 D CA 0.247 54.180 54.000 -0.113 0.000 0.850 16 D CB -0.135 40.557 40.800 -0.180 0.000 0.921 16 D HN 0.005 nan 8.370 nan 0.000 0.513 17 D N -0.680 119.618 120.400 -0.170 0.000 3.077 17 D HA -0.161 4.479 4.640 -0.001 0.000 0.212 17 D C 0.057 176.072 176.300 -0.476 0.000 1.125 17 D CA 1.436 55.273 54.000 -0.271 0.000 0.970 17 D CB -2.010 38.795 40.800 0.009 0.000 1.110 17 D HN 0.583 nan 8.370 nan 0.000 0.419 18 T N -2.158 112.155 114.554 -0.402 0.000 2.902 18 T HA 0.587 4.937 4.350 -0.001 0.000 0.280 18 T C -0.202 174.399 174.700 -0.166 0.000 0.992 18 T CA -0.742 61.197 62.100 -0.268 0.000 1.015 18 T CB 1.960 70.666 68.868 -0.270 0.000 1.044 18 T HN 0.063 nan 8.240 nan 0.000 0.520 19 F N 0.725 120.605 119.950 -0.117 0.000 2.507 19 F HA 0.519 5.046 4.527 -0.001 0.000 0.328 19 F C -0.258 175.644 175.800 0.169 0.000 1.136 19 F CA -0.433 57.563 58.000 -0.007 0.000 0.930 19 F CB 1.947 40.968 39.000 0.034 0.000 1.166 19 F HN 0.720 nan 8.300 nan 0.000 0.436 20 T N 5.783 120.215 114.554 -0.204 0.000 2.859 20 T HA 0.643 4.993 4.350 -0.001 0.000 0.281 20 T C -0.884 173.804 174.700 -0.020 0.000 1.005 20 T CA -0.527 61.609 62.100 0.060 0.000 1.025 20 T CB 1.371 70.291 68.868 0.087 0.000 0.977 20 T HN 0.484 nan 8.240 nan 0.000 0.458 21 V N 0.882 120.881 119.914 0.142 0.000 2.735 21 V HA 0.677 4.797 4.120 -0.001 0.000 0.310 21 V C -0.539 175.480 176.094 -0.124 0.000 1.061 21 V CA -1.197 61.116 62.300 0.021 0.000 0.913 21 V CB 1.894 33.802 31.823 0.143 0.000 1.005 21 V HN 0.745 nan 8.190 nan 0.000 0.428 22 K N 2.518 122.669 120.400 -0.414 0.000 2.263 22 K HA 0.763 5.082 4.320 -0.001 0.000 0.272 22 K C -1.516 174.949 176.600 -0.225 0.000 1.033 22 K CA -0.440 55.576 56.287 -0.452 0.000 0.884 22 K CB 1.668 33.587 32.500 -0.970 0.000 1.107 22 K HN 0.734 nan 8.250 nan 0.000 0.460 23 V N 3.331 123.198 119.914 -0.078 0.000 2.709 23 V HA 0.084 4.203 4.120 -0.001 0.000 0.308 23 V C -0.442 175.643 176.094 -0.015 0.000 1.062 23 V CA -0.830 61.435 62.300 -0.058 0.000 0.901 23 V CB 1.627 33.392 31.823 -0.096 0.000 1.003 23 V HN 0.966 nan 8.190 nan 0.000 0.425 24 D N 3.745 124.124 120.400 -0.036 0.000 2.810 24 D HA -0.163 4.477 4.640 -0.001 0.000 0.224 24 D C 1.295 177.587 176.300 -0.013 0.000 1.222 24 D CA 2.033 56.020 54.000 -0.022 0.000 0.698 24 D CB -0.933 39.853 40.800 -0.023 0.000 0.961 24 D HN 1.566 nan 8.370 nan 0.000 0.403 25 G N 0.546 109.328 108.800 -0.029 0.000 2.168 25 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.263 25 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.263 25 G C 0.291 175.158 174.900 -0.054 0.000 0.977 25 G CA 0.881 45.963 45.100 -0.031 0.000 0.659 25 G HN 0.645 nan 8.290 nan 0.000 0.533 26 K N 0.163 120.523 120.400 -0.066 0.000 2.371 26 K HA 0.503 4.822 4.320 -0.001 0.000 0.251 26 K C -0.618 175.795 176.600 -0.312 0.000 0.934 26 K CA -0.765 55.415 56.287 -0.179 0.000 0.798 26 K CB 2.122 34.513 32.500 -0.181 0.000 1.204 26 K HN 0.242 nan 8.250 nan 0.000 0.427 27 E N 2.099 122.042 120.200 -0.427 0.000 2.174 27 E HA 0.253 4.603 4.350 -0.001 0.000 0.282 27 E C -1.149 175.145 176.600 -0.511 0.000 0.992 27 E CA -0.404 55.806 56.400 -0.316 0.000 0.803 27 E CB 0.860 30.497 29.700 -0.104 0.000 1.090 27 E HN 0.347 nan 8.360 nan 0.000 0.396 28 Y N 2.044 122.366 120.300 0.036 0.000 2.570 28 Y HA 0.505 5.054 4.550 -0.001 0.000 0.345 28 Y C -0.250 175.862 175.900 0.353 0.000 1.014 28 Y CA -1.051 57.111 58.100 0.103 0.000 1.063 28 Y CB 1.437 39.864 38.460 -0.054 0.000 1.272 28 Y HN 0.490 nan 8.280 nan 0.000 0.477 29 W N -0.122 121.457 121.300 0.465 0.000 3.033 29 W HA 0.748 5.408 4.660 -0.001 0.000 0.336 29 W C -1.756 174.656 176.519 -0.177 0.000 1.173 29 W CA -1.042 56.421 57.345 0.197 0.000 1.185 29 W CB 1.589 31.075 29.460 0.042 0.000 1.425 29 W HN 0.536 nan 8.180 nan 0.000 0.536 30 T N 0.390 114.944 114.554 0.000 0.000 2.916 30 T HA 0.360 4.709 4.350 -0.001 0.000 0.292 30 T C 0.407 175.115 174.700 0.014 0.000 1.055 30 T CA -0.021 61.900 62.100 -0.298 0.000 1.009 30 T CB 1.668 70.072 68.868 -0.774 0.000 1.118 30 T HN 0.533 nan 8.240 nan 0.000 0.497 31 S N 2.112 117.768 115.700 -0.072 0.000 2.629 31 S HA 0.276 4.746 4.470 -0.001 0.000 0.236 31 S C 0.249 174.629 174.600 -0.366 0.000 1.010 31 S CA -0.615 57.454 58.200 -0.217 0.000 0.981 31 S CB 0.160 63.276 63.200 -0.139 0.000 0.919 31 S HN 0.514 nan 8.310 nan 0.000 0.514 32 R N 1.678 122.031 120.500 -0.245 0.000 2.357 32 R HA 0.180 4.520 4.340 -0.001 0.000 0.330 32 R C 0.256 176.508 176.300 -0.081 0.000 1.102 32 R CA -0.476 55.523 56.100 -0.169 0.000 0.974 32 R CB -0.977 29.273 30.300 -0.085 0.000 1.002 32 R HN 0.580 nan 8.270 nan 0.000 0.463 33 W N 2.131 123.430 121.300 -0.003 0.000 2.280 33 W HA -0.350 4.310 4.660 -0.000 0.000 0.332 33 W C 1.661 178.167 176.519 -0.021 0.000 1.300 33 W CA 1.103 58.449 57.345 0.001 0.000 1.274 33 W CB -0.355 29.113 29.460 0.014 0.000 1.141 33 W HN 0.483 nan 8.180 nan 0.000 0.474 34 N N 0.218 119.072 118.700 0.257 0.000 2.334 34 N HA -0.167 4.573 4.740 -0.001 0.000 0.187 34 N C 1.565 177.116 175.510 0.069 0.000 1.016 34 N CA 1.283 54.413 53.050 0.132 0.000 0.879 34 N CB -0.812 37.734 38.487 0.099 0.000 0.965 34 N HN 0.255 nan 8.380 nan 0.000 0.438 35 L N 0.831 122.088 121.223 0.056 0.000 2.275 35 L HA -0.168 4.172 4.340 -0.001 0.000 0.215 35 L C 2.186 179.017 176.870 -0.064 0.000 1.119 35 L CA 0.861 55.725 54.840 0.041 0.000 0.790 35 L CB -0.180 41.907 42.059 0.048 0.000 0.919 35 L HN 0.249 nan 8.230 nan 0.000 0.443 36 Q N 0.169 119.860 119.800 -0.182 0.000 1.993 36 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 36 Q C -0.572 175.209 176.000 -0.364 0.000 0.984 36 Q CA 1.551 57.011 55.803 -0.570 0.000 0.837 36 Q CB -1.204 27.250 28.738 -0.472 0.000 0.902 36 Q HN 0.414 nan 8.270 nan 0.000 0.423 37 P HA -0.163 nan 4.420 nan 0.000 0.219 37 P C 1.154 178.421 177.300 -0.055 0.000 1.146 37 P CA 1.226 64.284 63.100 -0.071 0.000 0.808 37 P CB -0.015 31.662 31.700 -0.039 0.000 0.779 38 L N -1.328 119.859 121.223 -0.059 0.000 2.068 38 L HA -0.079 4.261 4.340 -0.001 0.000 0.204 38 L C 2.778 179.703 176.870 0.091 0.000 1.076 38 L CA 1.091 55.889 54.840 -0.071 0.000 0.753 38 L CB -0.906 41.096 42.059 -0.095 0.000 0.910 38 L HN -0.085 nan 8.230 nan 0.000 0.439 39 L N -0.729 120.600 121.223 0.177 0.000 2.017 39 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 39 L C 2.555 179.585 176.870 0.267 0.000 1.073 39 L CA 0.702 55.733 54.840 0.319 0.000 0.745 39 L CB -0.517 41.763 42.059 0.369 0.000 0.894 39 L HN 0.194 nan 8.230 nan 0.000 0.432 40 L N -0.288 121.040 121.223 0.175 0.000 1.978 40 L HA -0.282 4.058 4.340 -0.001 0.000 0.218 40 L C 2.692 179.651 176.870 0.149 0.000 1.075 40 L CA 2.058 57.019 54.840 0.202 0.000 0.767 40 L CB -0.722 41.428 42.059 0.152 0.000 0.890 40 L HN 0.163 nan 8.230 nan 0.000 0.434 41 S N -0.421 115.334 115.700 0.092 0.000 2.370 41 S HA -0.230 4.239 4.470 -0.001 0.000 0.226 41 S C 2.082 176.737 174.600 0.091 0.000 1.033 41 S CA 1.208 59.445 58.200 0.062 0.000 1.011 41 S CB -0.761 62.441 63.200 0.003 0.000 0.852 41 S HN 0.668 nan 8.310 nan 0.000 0.457 42 A N 1.348 124.254 122.820 0.143 0.000 1.908 42 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 42 A C 2.156 179.836 177.584 0.159 0.000 1.181 42 A CA 1.917 54.076 52.037 0.202 0.000 0.627 42 A CB -0.782 18.456 19.000 0.396 0.000 0.818 42 A HN 0.594 nan 8.150 nan 0.000 0.445 43 Q N -0.363 119.536 119.800 0.166 0.000 2.079 43 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 43 Q C 1.985 178.052 176.000 0.112 0.000 0.974 43 Q CA 1.438 57.324 55.803 0.139 0.000 0.840 43 Q CB -0.268 28.573 28.738 0.171 0.000 0.898 43 Q HN 0.668 nan 8.270 nan 0.000 0.430 44 L N 0.469 121.758 121.223 0.110 0.000 2.189 44 L HA -0.161 4.178 4.340 -0.001 0.000 0.214 44 L C 2.156 179.066 176.870 0.068 0.000 1.097 44 L CA 1.722 56.613 54.840 0.085 0.000 0.764 44 L CB -0.402 41.703 42.059 0.076 0.000 0.900 44 L HN 0.453 nan 8.230 nan 0.000 0.436 45 T N -4.897 109.698 114.554 0.069 0.000 3.044 45 T HA 0.326 4.675 4.350 -0.001 0.000 0.260 45 T C 1.258 175.991 174.700 0.055 0.000 1.019 45 T CA 0.268 62.401 62.100 0.055 0.000 0.921 45 T CB 0.798 69.695 68.868 0.049 0.000 1.053 45 T HN 0.370 nan 8.240 nan 0.000 0.533 46 G N 2.189 111.027 108.800 0.063 0.000 2.198 46 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.260 46 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.260 46 G C 0.085 175.019 174.900 0.056 0.000 1.025 46 G CA 0.326 45.459 45.100 0.055 0.000 0.769 46 G HN 0.615 nan 8.290 nan 0.000 0.507 47 M N 0.419 120.066 119.600 0.078 0.000 2.247 47 M HA 0.158 4.638 4.480 -0.001 0.000 0.318 47 M C 0.790 177.124 176.300 0.057 0.000 1.054 47 M CA 1.103 56.457 55.300 0.089 0.000 1.117 47 M CB 0.257 32.956 32.600 0.165 0.000 1.515 47 M HN 0.180 nan 8.290 nan 0.000 0.442 48 T N 3.171 117.746 114.554 0.034 0.000 2.744 48 T HA 0.484 4.834 4.350 -0.001 0.000 0.291 48 T C -0.446 174.221 174.700 -0.054 0.000 0.957 48 T CA -0.827 61.265 62.100 -0.013 0.000 1.002 48 T CB 0.496 69.354 68.868 -0.016 0.000 0.919 48 T HN 0.531 nan 8.240 nan 0.000 0.468 49 V N 1.526 121.365 119.914 -0.126 0.000 2.732 49 V HA 0.828 4.947 4.120 -0.001 0.000 0.310 49 V C -0.205 175.726 176.094 -0.271 0.000 1.053 49 V CA -0.669 61.467 62.300 -0.273 0.000 0.957 49 V CB 1.882 33.477 31.823 -0.379 0.000 1.018 49 V HN 0.773 nan 8.190 nan 0.000 0.452 50 T N 6.298 120.658 114.554 -0.323 0.000 2.893 50 T HA 0.524 4.874 4.350 -0.001 0.000 0.324 50 T C -0.103 174.353 174.700 -0.405 0.000 1.082 50 T CA -0.236 61.684 62.100 -0.300 0.000 0.983 50 T CB 0.390 69.130 68.868 -0.214 0.000 1.005 50 T HN 0.597 nan 8.240 nan 0.000 0.475 51 I N 3.615 123.869 120.570 -0.527 0.000 2.618 51 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 51 I C 0.647 176.445 176.117 -0.531 0.000 1.146 51 I CA 0.169 61.024 61.300 -0.741 0.000 1.425 51 I CB -0.022 37.272 38.000 -1.176 0.000 1.383 51 I HN 0.467 nan 8.210 nan 0.000 0.562 52 K N 4.264 124.423 120.400 -0.401 0.000 2.426 52 K HA 0.610 4.930 4.320 -0.001 0.000 0.254 52 K C -0.589 175.904 176.600 -0.179 0.000 0.936 52 K CA -0.415 55.727 56.287 -0.242 0.000 0.801 52 K CB 2.495 34.903 32.500 -0.154 0.000 1.139 52 K HN 0.660 nan 8.250 nan 0.000 0.424 53 S N 0.290 115.899 115.700 -0.151 0.000 2.727 53 S HA 0.233 4.702 4.470 -0.001 0.000 0.278 53 S C 0.294 174.856 174.600 -0.063 0.000 1.186 53 S CA -0.490 57.657 58.200 -0.089 0.000 0.836 53 S CB 1.565 64.711 63.200 -0.091 0.000 1.186 53 S HN 0.453 nan 8.310 nan 0.000 0.499 54 S N 0.051 115.724 115.700 -0.044 0.000 2.406 54 S HA 0.197 4.667 4.470 -0.001 0.000 0.224 54 S C 0.740 175.328 174.600 -0.019 0.000 1.030 54 S CA 1.488 59.670 58.200 -0.030 0.000 0.958 54 S CB -0.321 62.863 63.200 -0.026 0.000 0.811 54 S HN 0.979 nan 8.310 nan 0.000 0.489 55 T N -3.048 111.501 114.554 -0.010 0.000 2.916 55 T HA 0.558 4.908 4.350 -0.001 0.000 0.292 55 T C 0.142 174.869 174.700 0.045 0.000 1.055 55 T CA -0.701 61.406 62.100 0.012 0.000 1.009 55 T CB 1.454 70.331 68.868 0.016 0.000 1.118 55 T HN 0.072 nan 8.240 nan 0.000 0.497 56 c N 0.322 118.962 118.600 0.067 0.000 3.730 56 c HA 0.311 4.880 4.570 -0.001 0.000 0.397 56 c C 0.346 174.540 174.090 0.172 0.000 1.468 56 c CA -0.265 56.148 56.329 0.141 0.000 1.931 56 c CB -0.608 41.936 42.510 0.056 0.000 2.773 56 c HN 0.973 nan 8.230 nan 0.000 0.692 57 E N 1.833 122.071 120.200 0.062 0.000 2.467 57 E HA 0.111 4.461 4.350 -0.001 0.000 0.264 57 E C 0.396 176.927 176.600 -0.116 0.000 1.020 57 E CA 0.344 56.739 56.400 -0.009 0.000 0.945 57 E CB 0.246 29.941 29.700 -0.009 0.000 0.942 57 E HN 0.207 nan 8.360 nan 0.000 0.449 58 S N 1.264 116.832 115.700 -0.219 0.000 2.571 58 S HA 0.240 4.710 4.470 -0.001 0.000 0.298 58 S C 1.314 175.810 174.600 -0.173 0.000 1.280 58 S CA 1.104 59.100 58.200 -0.340 0.000 1.052 58 S CB -0.264 62.809 63.200 -0.212 0.000 0.799 58 S HN 0.929 nan 8.310 nan 0.000 0.501 59 G N 2.930 111.643 108.800 -0.144 0.000 2.176 59 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.232 59 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.232 59 G C 0.238 175.271 174.900 0.221 0.000 0.986 59 G CA 0.179 45.343 45.100 0.106 0.000 0.643 59 G HN 0.843 nan 8.290 nan 0.000 0.522 60 S N 0.399 116.097 115.700 -0.002 0.000 2.592 60 S HA 0.571 5.040 4.470 -0.001 0.000 0.271 60 S C 0.963 175.235 174.600 -0.547 0.000 1.326 60 S CA 0.297 58.463 58.200 -0.058 0.000 1.024 60 S CB 1.254 64.503 63.200 0.082 0.000 0.921 60 S HN 1.243 nan 8.310 nan 0.000 0.527 61 G N 0.853 109.160 108.800 -0.822 0.000 2.448 61 G HA2 0.619 4.578 3.960 -0.001 0.000 0.285 61 G HA3 0.619 4.578 3.960 -0.001 0.000 0.285 61 G C -0.895 173.690 174.900 -0.525 0.000 1.176 61 G CA -0.566 43.623 45.100 -1.519 0.000 0.852 61 G HN 0.574 nan 8.290 nan 0.000 0.530 62 F N -1.182 118.422 119.950 -0.577 0.000 2.631 62 F HA 0.726 5.252 4.527 -0.001 0.000 0.308 62 F C 0.034 175.718 175.800 -0.193 0.000 1.097 62 F CA -1.253 56.563 58.000 -0.306 0.000 0.952 62 F CB 1.926 40.765 39.000 -0.268 0.000 1.307 62 F HN 0.613 nan 8.300 nan 0.000 0.450 63 A N 1.316 124.088 122.820 -0.079 0.000 2.603 63 A HA 0.413 4.733 4.320 -0.001 0.000 0.277 63 A C -0.359 177.268 177.584 0.071 0.000 1.158 63 A CA -0.067 51.911 52.037 -0.098 0.000 0.962 63 A CB -0.137 18.809 19.000 -0.091 0.000 1.189 63 A HN 0.771 nan 8.150 nan 0.000 0.552 64 E N -0.040 120.289 120.200 0.215 0.000 2.263 64 E HA 0.535 4.885 4.350 -0.001 0.000 0.268 64 E C -2.091 174.552 176.600 0.072 0.000 0.884 64 E CA -0.395 56.076 56.400 0.118 0.000 0.766 64 E CB 2.448 32.166 29.700 0.030 0.000 1.196 64 E HN 0.248 nan 8.360 nan 0.000 0.416 65 V N 3.982 123.898 119.914 0.004 0.000 2.852 65 V HA 0.318 4.438 4.120 -0.001 0.000 0.300 65 V C -1.676 174.255 176.094 -0.271 0.000 1.205 65 V CA -0.479 61.687 62.300 -0.224 0.000 0.940 65 V CB 2.018 33.656 31.823 -0.308 0.000 1.047 65 V HN 0.792 nan 8.190 nan 0.000 0.429 66 Q N 4.364 123.967 119.800 -0.328 0.000 2.241 66 Q HA 0.611 4.950 4.340 -0.001 0.000 0.254 66 Q C -1.751 174.044 176.000 -0.342 0.000 0.917 66 Q CA -0.560 55.134 55.803 -0.182 0.000 0.919 66 Q CB 1.517 30.188 28.738 -0.111 0.000 1.237 66 Q HN 0.721 nan 8.270 nan 0.000 0.434 67 F N 2.887 122.827 119.950 -0.016 0.000 2.411 67 F HA 0.426 4.953 4.527 -0.000 0.000 0.352 67 F C -0.194 175.599 175.800 -0.012 0.000 1.123 67 F CA -0.722 57.272 58.000 -0.011 0.000 1.044 67 F CB 1.437 40.438 39.000 0.002 0.000 1.135 67 F HN 0.523 nan 8.300 nan 0.000 0.461 68 N N 1.048 119.822 118.700 0.124 0.000 2.292 68 N HA 0.295 5.035 4.740 -0.001 0.000 0.303 68 N C 0.122 175.680 175.510 0.080 0.000 1.140 68 N CA -0.834 52.265 53.050 0.081 0.000 0.788 68 N CB 1.075 39.579 38.487 0.028 0.000 1.361 68 N HN 0.410 nan 8.380 nan 0.000 0.489 69 N N 0.549 119.285 118.700 0.060 0.000 2.449 69 N HA -0.021 4.719 4.740 -0.001 0.000 0.191 69 N C -0.507 175.020 175.510 0.029 0.000 1.161 69 N CA 0.318 53.395 53.050 0.046 0.000 0.863 69 N CB 0.031 38.540 38.487 0.036 0.000 0.980 69 N HN 0.580 nan 8.380 nan 0.000 0.458 70 D N 0.000 120.413 120.400 0.022 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 70 D CA 0.000 54.006 54.000 0.009 0.000 0.868 70 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683