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 2ga4_1_D 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 0.000 177.530 177.584 -0.090 0.000 0.000 1 A CA 0.000 52.002 52.037 -0.059 0.000 0.000 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.000 2 D N 1.953 122.302 120.400 -0.085 0.000 2.422 2 D HA 0.332 4.972 4.640 -0.000 0.000 0.227 2 D C 0.955 177.178 176.300 -0.128 0.000 1.190 2 D CA -0.104 53.829 54.000 -0.112 0.000 0.905 2 D CB 0.716 41.465 40.800 -0.086 0.000 1.034 2 D HN 0.491 nan 8.370 nan 0.000 0.507 3 c N 1.870 120.347 118.600 -0.206 0.000 2.518 3 c HA 0.368 4.938 4.570 -0.000 0.000 0.279 3 c C 1.212 175.192 174.090 -0.182 0.000 1.279 3 c CA 0.260 56.457 56.329 -0.220 0.000 1.703 3 c CB -0.332 41.885 42.510 -0.487 0.000 2.072 3 c HN 0.718 nan 8.230 nan 0.000 0.487 4 A N -0.364 122.289 122.820 -0.278 0.000 2.604 4 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 4 A C -1.083 176.381 177.584 -0.200 0.000 1.067 4 A CA -0.412 51.517 52.037 -0.180 0.000 0.683 4 A CB 1.020 19.946 19.000 -0.124 0.000 1.281 4 A HN 0.313 nan 8.150 nan 0.000 0.407 5 K N 1.237 121.558 120.400 -0.132 0.000 2.687 5 K HA 0.588 4.908 4.320 -0.000 0.000 0.249 5 K C -0.312 176.236 176.600 -0.087 0.000 0.994 5 K CA 0.278 56.490 56.287 -0.125 0.000 0.913 5 K CB 1.418 33.856 32.500 -0.103 0.000 1.202 5 K HN 1.845 nan 8.250 nan 0.000 0.460 6 G N 2.282 111.031 108.800 -0.087 0.000 2.341 6 G HA2 0.213 4.173 3.960 -0.000 0.000 0.299 6 G HA3 0.213 4.173 3.960 -0.000 0.000 0.299 6 G C -1.701 173.172 174.900 -0.045 0.000 1.274 6 G CA -0.813 44.255 45.100 -0.054 0.000 0.853 6 G HN 0.273 nan 8.290 nan 0.000 0.493 7 K N -0.131 120.255 120.400 -0.023 0.000 2.098 7 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 7 K C 0.062 176.655 176.600 -0.012 0.000 0.999 7 K CA -0.726 55.559 56.287 -0.002 0.000 0.924 7 K CB 1.407 33.915 32.500 0.014 0.000 1.028 7 K HN 0.425 nan 8.250 nan 0.000 0.466 8 I N 1.968 122.546 120.570 0.013 0.000 2.379 8 I HA -0.017 4.153 4.170 -0.000 0.000 0.290 8 I C 1.770 177.892 176.117 0.007 0.000 1.063 8 I CA 0.166 61.467 61.300 0.002 0.000 1.351 8 I CB 0.656 38.696 38.000 0.067 0.000 1.410 8 I HN 0.689 nan 8.210 nan 0.000 0.505 9 E N 7.068 127.237 120.200 -0.053 0.000 2.112 9 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 9 E C -0.266 176.409 176.600 0.125 0.000 0.979 9 E CA 0.912 57.316 56.400 0.005 0.000 0.814 9 E CB 0.434 30.112 29.700 -0.038 0.000 0.762 9 E HN 0.535 nan 8.360 nan 0.000 0.460 10 F N -1.069 118.898 119.950 0.028 0.000 2.713 10 F HA 0.540 5.067 4.527 -0.000 0.000 0.311 10 F C -1.142 174.664 175.800 0.009 0.000 1.141 10 F CA -1.155 56.856 58.000 0.019 0.000 0.939 10 F CB 0.962 39.961 39.000 -0.001 0.000 1.325 10 F HN -0.158 nan 8.300 nan 0.000 0.453 11 S N 1.025 116.942 115.700 0.362 0.000 2.599 11 S HA 0.826 5.295 4.470 -0.000 0.000 0.294 11 S C -1.439 173.182 174.600 0.035 0.000 1.094 11 S CA -0.880 57.380 58.200 0.100 0.000 0.931 11 S CB 2.353 65.605 63.200 0.087 0.000 1.093 11 S HN 1.068 nan 8.310 nan 0.000 0.488 12 K N 0.621 120.821 120.400 -0.334 0.000 2.525 12 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 12 K C -2.276 174.067 176.600 -0.428 0.000 0.934 12 K CA -0.690 55.469 56.287 -0.214 0.000 0.802 12 K CB 1.779 34.276 32.500 -0.004 0.000 1.295 12 K HN 0.755 nan 8.250 nan 0.000 0.433 13 Y N 3.842 124.014 120.300 -0.215 0.000 2.326 13 Y HA 0.364 4.913 4.550 -0.000 0.000 0.337 13 Y C -0.522 175.377 175.900 -0.003 0.000 1.023 13 Y CA -0.274 57.828 58.100 0.002 0.000 1.143 13 Y CB 0.815 39.383 38.460 0.179 0.000 1.183 13 Y HN 0.583 nan 8.280 nan 0.000 0.485 14 N N 4.448 123.010 118.700 -0.229 0.000 2.482 14 N HA 0.108 4.848 4.740 -0.000 0.000 0.279 14 N C 0.640 176.133 175.510 -0.028 0.000 1.182 14 N CA -0.396 52.592 53.050 -0.103 0.000 0.969 14 N CB 1.019 39.404 38.487 -0.171 0.000 1.201 14 N HN 0.759 nan 8.380 nan 0.000 0.523 15 E N 0.058 120.266 120.200 0.014 0.000 2.160 15 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 15 E C 0.226 176.838 176.600 0.020 0.000 0.991 15 E CA 1.096 57.530 56.400 0.055 0.000 0.810 15 E CB 0.006 29.717 29.700 0.018 0.000 0.742 15 E HN 0.570 nan 8.360 nan 0.000 0.466 16 D N 0.009 120.363 120.400 -0.076 0.000 2.319 16 D HA -0.094 4.546 4.640 -0.000 0.000 0.230 16 D C -0.050 176.164 176.300 -0.143 0.000 1.094 16 D CA 0.274 54.213 54.000 -0.101 0.000 0.856 16 D CB -0.023 40.673 40.800 -0.173 0.000 0.915 16 D HN -0.050 nan 8.370 nan 0.000 0.517 17 D N -0.431 119.853 120.400 -0.194 0.000 2.946 17 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 17 D C 0.321 176.178 176.300 -0.739 0.000 1.068 17 D CA 1.431 55.186 54.000 -0.408 0.000 1.011 17 D CB -1.985 38.791 40.800 -0.039 0.000 1.105 17 D HN 0.578 nan 8.370 nan 0.000 0.425 18 T N -2.028 112.224 114.554 -0.503 0.000 2.770 18 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 18 T C -0.047 174.509 174.700 -0.240 0.000 0.981 18 T CA -0.631 61.262 62.100 -0.345 0.000 0.955 18 T CB 1.694 70.475 68.868 -0.143 0.000 1.060 18 T HN 0.094 nan 8.240 nan 0.000 0.531 19 F N -0.169 119.665 119.950 -0.192 0.000 2.561 19 F HA 0.538 5.065 4.527 -0.000 0.000 0.313 19 F C -0.570 175.305 175.800 0.125 0.000 1.126 19 F CA -0.438 57.514 58.000 -0.081 0.000 0.918 19 F CB 2.243 41.204 39.000 -0.066 0.000 1.199 19 F HN 0.750 nan 8.300 nan 0.000 0.444 20 T N 5.306 119.782 114.554 -0.130 0.000 2.856 20 T HA 0.685 5.034 4.350 -0.000 0.000 0.283 20 T C -1.010 173.691 174.700 0.002 0.000 1.008 20 T CA -0.580 61.581 62.100 0.101 0.000 0.997 20 T CB 1.612 70.550 68.868 0.118 0.000 0.992 20 T HN 0.542 nan 8.240 nan 0.000 0.454 21 V N 0.483 120.466 119.914 0.115 0.000 2.823 21 V HA 0.745 4.864 4.120 -0.000 0.000 0.312 21 V C -0.639 175.315 176.094 -0.233 0.000 1.072 21 V CA -1.261 61.017 62.300 -0.036 0.000 0.937 21 V CB 1.875 33.758 31.823 0.100 0.000 1.013 21 V HN 0.799 nan 8.190 nan 0.000 0.430 22 K N 2.435 122.495 120.400 -0.567 0.000 2.240 22 K HA 0.788 5.108 4.320 -0.000 0.000 0.271 22 K C -1.598 174.826 176.600 -0.294 0.000 1.018 22 K CA -0.494 55.428 56.287 -0.608 0.000 0.874 22 K CB 1.721 33.507 32.500 -1.191 0.000 1.098 22 K HN 0.742 nan 8.250 nan 0.000 0.458 23 V N 3.967 123.799 119.914 -0.137 0.000 2.686 23 V HA 0.179 4.299 4.120 -0.000 0.000 0.306 23 V C -0.800 175.279 176.094 -0.024 0.000 1.065 23 V CA -0.783 61.475 62.300 -0.069 0.000 0.894 23 V CB 1.751 33.533 31.823 -0.067 0.000 1.004 23 V HN 0.994 nan 8.190 nan 0.000 0.424 24 D N 3.677 124.054 120.400 -0.039 0.000 2.772 24 D HA -0.175 4.464 4.640 -0.000 0.000 0.233 24 D C 1.325 177.609 176.300 -0.027 0.000 1.143 24 D CA 2.076 56.062 54.000 -0.024 0.000 0.700 24 D CB -1.094 39.700 40.800 -0.009 0.000 1.076 24 D HN 1.573 nan 8.370 nan 0.000 0.430 25 G N -0.965 107.804 108.800 -0.051 0.000 2.162 25 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 25 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 25 G C 0.314 175.157 174.900 -0.096 0.000 0.976 25 G CA 0.933 45.999 45.100 -0.057 0.000 0.655 25 G HN 0.527 nan 8.290 nan 0.000 0.533 26 K N 0.133 120.447 120.400 -0.144 0.000 2.328 26 K HA 0.578 4.898 4.320 -0.000 0.000 0.246 26 K C -0.415 175.897 176.600 -0.479 0.000 0.955 26 K CA -0.753 55.353 56.287 -0.302 0.000 0.817 26 K CB 1.902 34.199 32.500 -0.339 0.000 1.208 26 K HN 0.260 nan 8.250 nan 0.000 0.432 27 E N 1.525 121.401 120.200 -0.539 0.000 2.191 27 E HA 0.305 4.654 4.350 -0.000 0.000 0.278 27 E C -1.280 174.957 176.600 -0.605 0.000 0.972 27 E CA -0.616 55.528 56.400 -0.426 0.000 0.804 27 E CB 1.054 30.662 29.700 -0.153 0.000 1.110 27 E HN 0.323 nan 8.360 nan 0.000 0.394 28 Y N 1.986 122.287 120.300 0.000 0.000 2.442 28 Y HA 0.356 4.905 4.550 -0.000 0.000 0.344 28 Y C -0.518 175.577 175.900 0.324 0.000 0.976 28 Y CA -1.109 57.027 58.100 0.061 0.000 1.040 28 Y CB 1.201 39.542 38.460 -0.199 0.000 1.228 28 Y HN 0.503 nan 8.280 nan 0.000 0.451 29 W N 1.008 122.573 121.300 0.442 0.000 2.706 29 W HA 0.806 5.466 4.660 -0.000 0.000 0.346 29 W C -1.452 175.070 176.519 0.006 0.000 1.071 29 W CA -1.131 56.356 57.345 0.236 0.000 1.206 29 W CB 1.648 31.142 29.460 0.056 0.000 1.413 29 W HN 0.541 nan 8.180 nan 0.000 0.542 30 T N 0.384 114.938 114.554 0.001 0.000 2.916 30 T HA 0.256 4.606 4.350 -0.000 0.000 0.298 30 T C 0.558 175.216 174.700 -0.070 0.000 1.031 30 T CA -0.164 61.653 62.100 -0.471 0.000 0.993 30 T CB 1.381 69.562 68.868 -1.144 0.000 1.045 30 T HN 0.497 nan 8.240 nan 0.000 0.454 31 S N 3.579 119.253 115.700 -0.044 0.000 2.556 31 S HA 0.235 4.705 4.470 -0.000 0.000 0.216 31 S C 0.651 175.050 174.600 -0.336 0.000 0.970 31 S CA -0.525 57.570 58.200 -0.175 0.000 0.912 31 S CB 0.003 63.193 63.200 -0.016 0.000 0.790 31 S HN 0.570 nan 8.310 nan 0.000 0.504 32 R N 1.328 121.676 120.500 -0.252 0.000 2.345 32 R HA 0.096 4.436 4.340 -0.000 0.000 0.331 32 R C -0.066 176.187 176.300 -0.080 0.000 1.067 32 R CA -0.127 55.890 56.100 -0.138 0.000 0.962 32 R CB -0.306 29.916 30.300 -0.130 0.000 0.987 32 R HN 0.575 nan 8.270 nan 0.000 0.451 33 W N 2.320 123.606 121.300 -0.024 0.000 2.350 33 W HA -0.233 4.427 4.660 -0.000 0.000 0.289 33 W C 2.047 178.541 176.519 -0.041 0.000 1.215 33 W CA 1.098 58.431 57.345 -0.020 0.000 1.236 33 W CB -0.151 29.311 29.460 0.004 0.000 1.130 33 W HN 0.609 nan 8.180 nan 0.000 0.541 34 N N 1.067 119.893 118.700 0.210 0.000 2.289 34 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 34 N C 1.397 176.940 175.510 0.055 0.000 1.016 34 N CA 1.477 54.593 53.050 0.109 0.000 0.872 34 N CB -1.147 37.389 38.487 0.082 0.000 0.973 34 N HN 0.277 nan 8.380 nan 0.000 0.433 35 L N 0.319 121.562 121.223 0.034 0.000 2.376 35 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 35 L C 2.554 179.361 176.870 -0.105 0.000 1.133 35 L CA 0.504 55.362 54.840 0.029 0.000 0.816 35 L CB -0.356 41.732 42.059 0.047 0.000 0.933 35 L HN 0.158 nan 8.230 nan 0.000 0.449 36 Q N 0.645 120.300 119.800 -0.242 0.000 2.002 36 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 36 Q C -0.421 175.328 176.000 -0.418 0.000 0.988 36 Q CA 1.670 57.084 55.803 -0.649 0.000 0.843 36 Q CB -1.170 27.284 28.738 -0.474 0.000 0.908 36 Q HN 0.447 nan 8.270 nan 0.000 0.420 37 P HA -0.134 nan 4.420 nan 0.000 0.219 37 P C 1.352 178.603 177.300 -0.082 0.000 1.150 37 P CA 1.189 64.238 63.100 -0.085 0.000 0.814 37 P CB -0.070 31.603 31.700 -0.045 0.000 0.787 38 L N -1.103 120.059 121.223 -0.102 0.000 2.056 38 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 38 L C 2.835 179.690 176.870 -0.025 0.000 1.078 38 L CA 1.188 55.916 54.840 -0.187 0.000 0.749 38 L CB -1.066 40.839 42.059 -0.258 0.000 0.901 38 L HN -0.096 nan 8.230 nan 0.000 0.433 39 L N -0.603 120.709 121.223 0.148 0.000 2.109 39 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 39 L C 2.758 179.797 176.870 0.282 0.000 1.086 39 L CA 1.074 56.120 54.840 0.344 0.000 0.760 39 L CB -0.440 41.863 42.059 0.406 0.000 0.910 39 L HN 0.356 nan 8.230 nan 0.000 0.437 40 Q N -0.289 119.626 119.800 0.191 0.000 2.119 40 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 40 Q C 2.293 178.376 176.000 0.140 0.000 0.972 40 Q CA 1.742 57.682 55.803 0.229 0.000 0.847 40 Q CB 0.133 28.999 28.738 0.214 0.000 0.903 40 Q HN 0.419 nan 8.270 nan 0.000 0.433 41 S N 0.423 116.163 115.700 0.067 0.000 2.382 41 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 41 S C 1.919 176.554 174.600 0.057 0.000 1.027 41 S CA 0.973 59.190 58.200 0.027 0.000 0.991 41 S CB -0.250 62.920 63.200 -0.051 0.000 0.823 41 S HN 0.551 nan 8.310 nan 0.000 0.469 42 A N 1.230 124.114 122.820 0.106 0.000 1.902 42 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 42 A C 2.103 179.778 177.584 0.151 0.000 1.181 42 A CA 1.692 53.837 52.037 0.180 0.000 0.623 42 A CB -0.716 18.515 19.000 0.384 0.000 0.818 42 A HN 0.558 nan 8.150 nan 0.000 0.443 43 Q N -0.409 119.491 119.800 0.166 0.000 2.050 43 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 43 Q C 1.979 178.045 176.000 0.109 0.000 0.980 43 Q CA 1.564 57.452 55.803 0.141 0.000 0.840 43 Q CB -0.247 28.597 28.738 0.176 0.000 0.898 43 Q HN 0.665 nan 8.270 nan 0.000 0.424 44 L N 0.169 121.453 121.223 0.103 0.000 2.131 44 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 44 L C 2.229 179.136 176.870 0.061 0.000 1.092 44 L CA 1.669 56.556 54.840 0.078 0.000 0.759 44 L CB -0.277 41.822 42.059 0.067 0.000 0.903 44 L HN 0.427 nan 8.230 nan 0.000 0.435 45 T N -4.285 110.305 114.554 0.061 0.000 3.105 45 T HA 0.297 4.647 4.350 -0.000 0.000 0.253 45 T C 1.254 175.985 174.700 0.053 0.000 1.047 45 T CA 0.241 62.371 62.100 0.049 0.000 0.944 45 T CB 0.559 69.450 68.868 0.040 0.000 1.016 45 T HN 0.385 nan 8.240 nan 0.000 0.544 46 G N 2.193 111.030 108.800 0.062 0.000 2.249 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 46 G C 0.010 174.945 174.900 0.058 0.000 1.036 46 G CA 0.242 45.375 45.100 0.056 0.000 0.824 46 G HN 0.603 nan 8.290 nan 0.000 0.504 47 M N 0.498 120.147 119.600 0.082 0.000 2.243 47 M HA 0.233 4.712 4.480 -0.000 0.000 0.341 47 M C 0.909 177.251 176.300 0.071 0.000 1.130 47 M CA 0.481 55.837 55.300 0.093 0.000 1.162 47 M CB 0.525 33.224 32.600 0.164 0.000 1.497 47 M HN 0.112 nan 8.290 nan 0.000 0.456 48 T N 3.123 117.703 114.554 0.044 0.000 2.794 48 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 48 T C -0.295 174.390 174.700 -0.025 0.000 0.949 48 T CA -0.682 61.420 62.100 0.002 0.000 1.101 48 T CB 0.162 69.024 68.868 -0.010 0.000 0.905 48 T HN 0.524 nan 8.240 nan 0.000 0.516 49 V N 1.881 121.746 119.914 -0.082 0.000 2.667 49 V HA 0.807 4.926 4.120 -0.000 0.000 0.308 49 V C -0.084 175.866 176.094 -0.239 0.000 1.048 49 V CA -0.730 61.447 62.300 -0.206 0.000 0.928 49 V CB 1.930 33.595 31.823 -0.263 0.000 1.004 49 V HN 0.750 nan 8.190 nan 0.000 0.444 50 T N 5.727 120.105 114.554 -0.293 0.000 2.791 50 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 50 T C -0.295 174.189 174.700 -0.359 0.000 0.999 50 T CA 0.012 61.949 62.100 -0.271 0.000 0.952 50 T CB 0.685 69.434 68.868 -0.197 0.000 0.938 50 T HN 0.634 nan 8.240 nan 0.000 0.444 51 I N 3.665 123.964 120.570 -0.451 0.000 2.354 51 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 51 I C 0.219 176.049 176.117 -0.478 0.000 0.989 51 I CA -0.684 60.249 61.300 -0.611 0.000 1.188 51 I CB 1.253 38.625 38.000 -1.046 0.000 1.342 51 I HN 0.307 nan 8.210 nan 0.000 0.457 52 K N 4.162 124.362 120.400 -0.335 0.000 2.375 52 K HA 0.773 5.093 4.320 -0.000 0.000 0.249 52 K C -0.986 175.506 176.600 -0.180 0.000 0.942 52 K CA -0.745 55.402 56.287 -0.234 0.000 0.806 52 K CB 2.495 34.905 32.500 -0.150 0.000 1.227 52 K HN 0.549 nan 8.250 nan 0.000 0.430 53 S N -0.277 115.334 115.700 -0.149 0.000 2.595 53 S HA 0.141 4.611 4.470 -0.000 0.000 0.270 53 S C 0.361 174.921 174.600 -0.066 0.000 1.145 53 S CA -0.581 57.562 58.200 -0.096 0.000 0.825 53 S CB 1.466 64.603 63.200 -0.104 0.000 1.107 53 S HN 0.529 nan 8.310 nan 0.000 0.461 54 S N 0.993 116.668 115.700 -0.042 0.000 2.383 54 S HA 0.018 4.488 4.470 -0.000 0.000 0.229 54 S C 0.911 175.505 174.600 -0.010 0.000 1.030 54 S CA 1.768 59.955 58.200 -0.023 0.000 1.002 54 S CB -0.365 62.828 63.200 -0.012 0.000 0.829 54 S HN 1.026 nan 8.310 nan 0.000 0.467 55 T N -2.834 111.720 114.554 0.001 0.000 2.900 55 T HA 0.485 4.834 4.350 -0.000 0.000 0.295 55 T C -0.025 174.711 174.700 0.059 0.000 1.044 55 T CA -0.845 61.272 62.100 0.028 0.000 0.995 55 T CB 1.651 70.546 68.868 0.045 0.000 1.072 55 T HN 0.056 nan 8.240 nan 0.000 0.473 56 c N 1.010 119.657 118.600 0.078 0.000 3.336 56 c HA 0.349 4.919 4.570 -0.000 0.000 0.291 56 c C 0.757 174.963 174.090 0.193 0.000 1.363 56 c CA -0.345 56.084 56.329 0.167 0.000 1.737 56 c CB -1.375 41.180 42.510 0.075 0.000 2.274 56 c HN 0.914 nan 8.230 nan 0.000 0.663 57 E N 1.777 122.034 120.200 0.094 0.000 2.437 57 E HA 0.107 4.456 4.350 -0.000 0.000 0.263 57 E C 0.503 177.070 176.600 -0.055 0.000 1.030 57 E CA 0.391 56.807 56.400 0.026 0.000 0.934 57 E CB 0.422 30.137 29.700 0.025 0.000 0.943 57 E HN 0.272 nan 8.360 nan 0.000 0.444 58 S N 1.507 117.118 115.700 -0.148 0.000 2.558 58 S HA 0.310 4.780 4.470 -0.000 0.000 0.288 58 S C 1.164 175.683 174.600 -0.136 0.000 1.318 58 S CA 0.839 58.864 58.200 -0.292 0.000 1.056 58 S CB -0.084 62.992 63.200 -0.206 0.000 0.853 58 S HN 0.806 nan 8.310 nan 0.000 0.505 59 G N 3.127 111.855 108.800 -0.120 0.000 2.176 59 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 59 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 59 G C 0.229 175.303 174.900 0.290 0.000 0.986 59 G CA 0.182 45.352 45.100 0.117 0.000 0.643 59 G HN 0.885 nan 8.290 nan 0.000 0.522 60 S N 0.322 116.112 115.700 0.150 0.000 2.603 60 S HA 0.593 5.063 4.470 -0.000 0.000 0.268 60 S C 0.926 175.412 174.600 -0.190 0.000 1.317 60 S CA 0.207 58.499 58.200 0.154 0.000 1.012 60 S CB 1.449 64.753 63.200 0.174 0.000 0.926 60 S HN 1.236 nan 8.310 nan 0.000 0.539 61 G N 0.357 108.800 108.800 -0.594 0.000 2.477 61 G HA2 0.692 4.652 3.960 -0.000 0.000 0.304 61 G HA3 0.692 4.652 3.960 -0.000 0.000 0.304 61 G C -0.923 173.625 174.900 -0.586 0.000 1.175 61 G CA -0.658 43.440 45.100 -1.669 0.000 0.907 61 G HN 0.576 nan 8.290 nan 0.000 0.509 62 F N -2.332 117.176 119.950 -0.735 0.000 2.686 62 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 62 F C 0.262 175.877 175.800 -0.307 0.000 1.128 62 F CA -0.924 56.830 58.000 -0.410 0.000 0.946 62 F CB 1.557 40.345 39.000 -0.353 0.000 1.336 62 F HN 0.695 nan 8.300 nan 0.000 0.457 63 A N -0.458 122.253 122.820 -0.182 0.000 2.141 63 A HA 0.255 4.574 4.320 -0.000 0.000 0.196 63 A C 0.112 177.699 177.584 0.005 0.000 1.502 63 A CA 0.163 52.067 52.037 -0.221 0.000 1.075 63 A CB -0.246 18.664 19.000 -0.150 0.000 1.217 63 A HN 0.781 nan 8.150 nan 0.000 0.477 64 E N 0.701 120.954 120.200 0.089 0.000 2.229 64 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 64 E C -1.569 175.062 176.600 0.051 0.000 1.030 64 E CA -0.141 56.286 56.400 0.046 0.000 0.836 64 E CB 1.294 30.983 29.700 -0.020 0.000 1.068 64 E HN 0.234 nan 8.360 nan 0.000 0.401 65 V N 4.276 124.166 119.914 -0.039 0.000 2.891 65 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 65 V C -1.568 174.292 176.094 -0.390 0.000 1.171 65 V CA -0.569 61.583 62.300 -0.247 0.000 0.943 65 V CB 2.049 33.725 31.823 -0.246 0.000 1.037 65 V HN 0.861 nan 8.190 nan 0.000 0.427 66 Q N 4.408 123.954 119.800 -0.424 0.000 2.282 66 Q HA 0.625 4.965 4.340 -0.000 0.000 0.260 66 Q C -1.898 173.825 176.000 -0.462 0.000 0.964 66 Q CA -0.617 54.996 55.803 -0.316 0.000 0.880 66 Q CB 1.782 30.430 28.738 -0.150 0.000 1.286 66 Q HN 0.707 nan 8.270 nan 0.000 0.445 67 F N 3.176 123.122 119.950 -0.007 0.000 2.361 67 F HA 0.426 4.953 4.527 -0.000 0.000 0.364 67 F C 0.146 175.943 175.800 -0.006 0.000 1.117 67 F CA -0.750 57.248 58.000 -0.002 0.000 1.071 67 F CB 0.962 39.967 39.000 0.009 0.000 1.188 67 F HN 0.413 nan 8.300 nan 0.000 0.464 68 N N 2.164 120.936 118.700 0.121 0.000 2.472 68 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 68 N C 0.172 175.726 175.510 0.073 0.000 1.156 68 N CA -0.503 52.588 53.050 0.070 0.000 0.940 68 N CB 1.225 39.722 38.487 0.018 0.000 1.200 68 N HN 0.475 nan 8.380 nan 0.000 0.511 69 N N 0.205 118.935 118.700 0.050 0.000 2.325 69 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 69 N C -0.227 175.301 175.510 0.029 0.000 1.088 69 N CA 0.395 53.470 53.050 0.041 0.000 0.879 69 N CB 0.321 38.827 38.487 0.032 0.000 0.983 69 N HN 0.665 nan 8.380 nan 0.000 0.471 70 D N 0.000 120.413 120.400 0.021 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 70 D CA 0.000 54.008 54.000 0.013 0.000 0.868 70 D CB 0.000 40.804 40.800 0.007 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683