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_C 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 51.998 52.037 -0.065 0.000 0.000 1 A CB 0.000 18.969 19.000 -0.051 0.000 0.000 2 D N 1.221 121.561 120.400 -0.100 0.000 2.336 2 D HA 0.392 5.032 4.640 0.000 0.000 0.249 2 D C 0.834 177.045 176.300 -0.148 0.000 1.213 2 D CA -0.103 53.814 54.000 -0.138 0.000 0.870 2 D CB 0.918 41.650 40.800 -0.113 0.000 1.076 2 D HN 0.483 nan 8.370 nan 0.000 0.483 3 c N 2.078 120.543 118.600 -0.226 0.000 2.507 3 c HA 0.485 5.055 4.570 0.000 0.000 0.280 3 c C 1.022 175.005 174.090 -0.178 0.000 1.345 3 c CA 0.107 56.311 56.329 -0.207 0.000 1.736 3 c CB -0.311 41.990 42.510 -0.350 0.000 2.060 3 c HN 0.711 nan 8.230 nan 0.000 0.498 4 A N 0.169 122.820 122.820 -0.281 0.000 2.517 4 A HA 0.663 4.983 4.320 0.000 0.000 0.297 4 A C -1.037 176.421 177.584 -0.211 0.000 1.050 4 A CA -0.381 51.544 52.037 -0.185 0.000 0.694 4 A CB 0.930 19.855 19.000 -0.126 0.000 1.277 4 A HN 0.292 nan 8.150 nan 0.000 0.400 5 K N 1.751 122.069 120.400 -0.137 0.000 2.471 5 K HA 0.697 5.017 4.320 0.000 0.000 0.252 5 K C -0.117 176.426 176.600 -0.095 0.000 0.938 5 K CA 0.215 56.422 56.287 -0.133 0.000 0.796 5 K CB 1.894 34.329 32.500 -0.108 0.000 1.161 5 K HN 1.897 nan 8.250 nan 0.000 0.425 6 G N 2.503 111.246 108.800 -0.096 0.000 2.327 6 G HA2 0.078 4.038 3.960 0.000 0.000 0.291 6 G HA3 0.078 4.038 3.960 0.000 0.000 0.291 6 G C -1.641 173.224 174.900 -0.059 0.000 1.290 6 G CA -0.968 44.095 45.100 -0.063 0.000 0.857 6 G HN 0.449 nan 8.290 nan 0.000 0.520 7 K N -0.383 119.997 120.400 -0.034 0.000 2.126 7 K HA 0.489 4.809 4.320 0.000 0.000 0.257 7 K C 0.025 176.607 176.600 -0.029 0.000 1.007 7 K CA -0.402 55.875 56.287 -0.016 0.000 0.928 7 K CB 1.469 33.972 32.500 0.004 0.000 1.013 7 K HN 0.335 nan 8.250 nan 0.000 0.473 8 I N 2.656 123.220 120.570 -0.010 0.000 2.452 8 I HA -0.062 4.108 4.170 0.000 0.000 0.287 8 I C 1.253 177.360 176.117 -0.017 0.000 1.079 8 I CA 0.393 61.676 61.300 -0.027 0.000 1.387 8 I CB 0.637 38.656 38.000 0.031 0.000 1.404 8 I HN 0.664 nan 8.210 nan 0.000 0.522 9 E N 5.741 125.896 120.200 -0.074 0.000 2.170 9 E HA 0.013 4.364 4.350 0.000 0.000 0.191 9 E C -0.494 176.163 176.600 0.095 0.000 0.981 9 E CA 0.799 57.192 56.400 -0.012 0.000 0.830 9 E CB 0.342 30.014 29.700 -0.046 0.000 0.775 9 E HN 0.572 nan 8.360 nan 0.000 0.470 10 F N -1.062 118.896 119.950 0.014 0.000 2.741 10 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 10 F C -1.180 174.611 175.800 -0.015 0.000 1.149 10 F CA -1.551 56.453 58.000 0.006 0.000 0.930 10 F CB 0.896 39.891 39.000 -0.008 0.000 1.312 10 F HN -0.203 nan 8.300 nan 0.000 0.450 11 S N 1.128 117.036 115.700 0.346 0.000 2.632 11 S HA 0.847 5.317 4.470 0.000 0.000 0.289 11 S C -1.501 173.129 174.600 0.050 0.000 1.115 11 S CA -0.892 57.335 58.200 0.045 0.000 0.889 11 S CB 2.431 65.640 63.200 0.016 0.000 1.116 11 S HN 1.077 nan 8.310 nan 0.000 0.486 12 K N 0.594 120.774 120.400 -0.366 0.000 2.550 12 K HA 0.341 4.661 4.320 0.000 0.000 0.252 12 K C -2.290 174.114 176.600 -0.327 0.000 0.943 12 K CA -0.610 55.573 56.287 -0.173 0.000 0.806 12 K CB 1.678 34.189 32.500 0.019 0.000 1.289 12 K HN 0.753 nan 8.250 nan 0.000 0.435 13 Y N 4.014 124.269 120.300 -0.074 0.000 2.336 13 Y HA 0.335 4.885 4.550 0.000 0.000 0.335 13 Y C -0.474 175.458 175.900 0.054 0.000 1.046 13 Y CA -0.031 58.160 58.100 0.151 0.000 1.198 13 Y CB 0.741 39.355 38.460 0.257 0.000 1.182 13 Y HN 0.562 nan 8.280 nan 0.000 0.502 14 N N 4.734 123.309 118.700 -0.209 0.000 2.472 14 N HA 0.102 4.842 4.740 0.000 0.000 0.289 14 N C 0.685 176.165 175.510 -0.051 0.000 1.156 14 N CA -0.504 52.487 53.050 -0.098 0.000 0.940 14 N CB 1.119 39.510 38.487 -0.160 0.000 1.200 14 N HN 0.720 nan 8.380 nan 0.000 0.511 15 E N 0.361 120.568 120.200 0.012 0.000 2.171 15 E HA -0.198 4.152 4.350 0.000 0.000 0.197 15 E C 0.223 176.831 176.600 0.013 0.000 0.997 15 E CA 1.201 57.631 56.400 0.050 0.000 0.810 15 E CB -0.022 29.690 29.700 0.020 0.000 0.738 15 E HN 0.599 nan 8.360 nan 0.000 0.467 16 D N -0.101 120.250 120.400 -0.082 0.000 2.319 16 D HA -0.067 4.573 4.640 0.000 0.000 0.230 16 D C -0.010 176.196 176.300 -0.156 0.000 1.094 16 D CA 0.122 54.063 54.000 -0.099 0.000 0.856 16 D CB 0.005 40.712 40.800 -0.155 0.000 0.915 16 D HN -0.111 nan 8.370 nan 0.000 0.517 17 D N -0.433 119.826 120.400 -0.236 0.000 2.946 17 D HA -0.166 4.474 4.640 0.000 0.000 0.202 17 D C 0.331 176.161 176.300 -0.784 0.000 1.068 17 D CA 1.467 55.156 54.000 -0.518 0.000 1.011 17 D CB -1.954 38.687 40.800 -0.266 0.000 1.105 17 D HN 0.580 nan 8.370 nan 0.000 0.425 18 T N -2.061 112.193 114.554 -0.500 0.000 2.732 18 T HA 0.534 4.884 4.350 0.000 0.000 0.287 18 T C -0.034 174.526 174.700 -0.234 0.000 0.993 18 T CA -0.620 61.285 62.100 -0.326 0.000 0.966 18 T CB 1.648 70.450 68.868 -0.110 0.000 1.047 18 T HN 0.090 nan 8.240 nan 0.000 0.527 19 F N -0.186 119.645 119.950 -0.198 0.000 2.574 19 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 19 F C -0.672 175.195 175.800 0.112 0.000 1.130 19 F CA -0.463 57.481 58.000 -0.093 0.000 0.936 19 F CB 2.181 41.127 39.000 -0.090 0.000 1.219 19 F HN 0.759 nan 8.300 nan 0.000 0.445 20 T N 5.422 119.819 114.554 -0.262 0.000 2.855 20 T HA 0.695 5.045 4.350 0.000 0.000 0.281 20 T C -0.993 173.610 174.700 -0.162 0.000 1.007 20 T CA -0.562 61.528 62.100 -0.016 0.000 1.009 20 T CB 1.549 70.454 68.868 0.061 0.000 0.983 20 T HN 0.572 nan 8.240 nan 0.000 0.455 21 V N 0.524 120.436 119.914 -0.003 0.000 2.876 21 V HA 0.740 4.860 4.120 0.000 0.000 0.312 21 V C -0.711 175.206 176.094 -0.296 0.000 1.085 21 V CA -1.251 60.962 62.300 -0.145 0.000 0.945 21 V CB 1.945 33.779 31.823 0.018 0.000 1.017 21 V HN 0.802 nan 8.190 nan 0.000 0.428 22 K N 2.526 122.569 120.400 -0.595 0.000 2.265 22 K HA 0.784 5.104 4.320 0.000 0.000 0.267 22 K C -1.632 174.800 176.600 -0.279 0.000 0.994 22 K CA -0.506 55.441 56.287 -0.567 0.000 0.860 22 K CB 1.751 33.640 32.500 -1.018 0.000 1.099 22 K HN 0.743 nan 8.250 nan 0.000 0.448 23 V N 3.906 123.749 119.914 -0.118 0.000 2.638 23 V HA 0.148 4.268 4.120 0.000 0.000 0.306 23 V C -0.397 175.686 176.094 -0.019 0.000 1.052 23 V CA -0.637 61.621 62.300 -0.070 0.000 0.885 23 V CB 1.500 33.263 31.823 -0.101 0.000 0.999 23 V HN 1.049 nan 8.190 nan 0.000 0.424 24 D N 3.810 124.186 120.400 -0.040 0.000 2.708 24 D HA -0.173 4.467 4.640 0.000 0.000 0.236 24 D C 1.282 177.570 176.300 -0.021 0.000 1.146 24 D CA 2.080 56.066 54.000 -0.024 0.000 0.662 24 D CB -1.033 39.756 40.800 -0.018 0.000 1.059 24 D HN 1.665 nan 8.370 nan 0.000 0.428 25 G N -0.449 108.326 108.800 -0.043 0.000 2.175 25 G HA2 -0.366 3.594 3.960 0.000 0.000 0.265 25 G HA3 -0.366 3.594 3.960 0.000 0.000 0.265 25 G C 0.340 175.189 174.900 -0.084 0.000 0.979 25 G CA 0.892 45.962 45.100 -0.049 0.000 0.663 25 G HN 0.622 nan 8.290 nan 0.000 0.533 26 K N 0.182 120.509 120.400 -0.122 0.000 2.316 26 K HA 0.512 4.832 4.320 0.000 0.000 0.251 26 K C -0.298 176.018 176.600 -0.474 0.000 0.934 26 K CA -0.706 55.413 56.287 -0.280 0.000 0.802 26 K CB 1.877 34.208 32.500 -0.282 0.000 1.171 26 K HN 0.275 nan 8.250 nan 0.000 0.426 27 E N 1.667 121.546 120.200 -0.534 0.000 2.249 27 E HA 0.283 4.633 4.350 0.000 0.000 0.280 27 E C -1.240 174.966 176.600 -0.656 0.000 1.016 27 E CA -0.480 55.656 56.400 -0.440 0.000 0.830 27 E CB 0.930 30.531 29.700 -0.165 0.000 1.081 27 E HN 0.323 nan 8.360 nan 0.000 0.395 28 Y N 1.733 122.018 120.300 -0.025 0.000 2.492 28 Y HA 0.373 4.923 4.550 -0.000 0.000 0.346 28 Y C -0.610 175.464 175.900 0.290 0.000 0.997 28 Y CA -1.098 57.026 58.100 0.040 0.000 1.025 28 Y CB 1.242 39.576 38.460 -0.210 0.000 1.263 28 Y HN 0.495 nan 8.280 nan 0.000 0.454 29 W N 0.862 122.420 121.300 0.430 0.000 2.781 29 W HA 0.808 5.468 4.660 -0.000 0.000 0.345 29 W C -1.528 174.964 176.519 -0.046 0.000 1.085 29 W CA -1.130 56.340 57.345 0.207 0.000 1.198 29 W CB 1.658 31.140 29.460 0.037 0.000 1.423 29 W HN 0.563 nan 8.180 nan 0.000 0.532 30 T N 0.292 114.794 114.554 -0.087 0.000 2.909 30 T HA 0.289 4.639 4.350 0.000 0.000 0.299 30 T C 0.514 175.150 174.700 -0.107 0.000 1.073 30 T CA -0.162 61.601 62.100 -0.562 0.000 0.999 30 T CB 1.485 69.576 68.868 -1.294 0.000 1.098 30 T HN 0.486 nan 8.240 nan 0.000 0.477 31 S N 2.934 118.584 115.700 -0.083 0.000 2.577 31 S HA 0.259 4.729 4.470 0.000 0.000 0.219 31 S C 0.511 174.947 174.600 -0.274 0.000 0.962 31 S CA -0.572 57.539 58.200 -0.148 0.000 0.921 31 S CB -0.008 63.199 63.200 0.011 0.000 0.789 31 S HN 0.522 nan 8.310 nan 0.000 0.497 32 R N 1.470 121.836 120.500 -0.223 0.000 2.291 32 R HA 0.188 4.528 4.340 0.000 0.000 0.333 32 R C 0.060 176.310 176.300 -0.084 0.000 1.082 32 R CA -0.640 55.399 56.100 -0.101 0.000 0.948 32 R CB -0.728 29.518 30.300 -0.090 0.000 1.009 32 R HN 0.516 nan 8.270 nan 0.000 0.460 33 W N 1.982 123.269 121.300 -0.022 0.000 2.304 33 W HA -0.233 4.427 4.660 -0.000 0.000 0.315 33 W C 1.580 178.074 176.519 -0.041 0.000 1.233 33 W CA 1.294 58.628 57.345 -0.018 0.000 1.261 33 W CB -0.332 29.131 29.460 0.005 0.000 1.150 33 W HN 0.517 nan 8.180 nan 0.000 0.494 34 N N -0.042 118.792 118.700 0.223 0.000 2.364 34 N HA -0.121 4.619 4.740 0.000 0.000 0.183 34 N C 1.575 177.115 175.510 0.049 0.000 1.022 34 N CA 1.048 54.165 53.050 0.112 0.000 0.883 34 N CB -0.614 37.926 38.487 0.089 0.000 0.965 34 N HN 0.153 nan 8.380 nan 0.000 0.438 35 L N 0.393 121.635 121.223 0.031 0.000 2.376 35 L HA -0.101 4.239 4.340 0.000 0.000 0.219 35 L C 1.979 178.788 176.870 -0.101 0.000 1.133 35 L CA 0.577 55.444 54.840 0.045 0.000 0.816 35 L CB -0.226 41.880 42.059 0.078 0.000 0.933 35 L HN 0.262 nan 8.230 nan 0.000 0.449 36 Q N 0.429 120.053 119.800 -0.293 0.000 2.002 36 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 36 Q C -0.505 175.215 176.000 -0.466 0.000 0.988 36 Q CA 1.722 57.048 55.803 -0.794 0.000 0.843 36 Q CB -1.060 27.300 28.738 -0.629 0.000 0.908 36 Q HN 0.425 nan 8.270 nan 0.000 0.420 37 P HA -0.113 nan 4.420 nan 0.000 0.220 37 P C 1.210 178.487 177.300 -0.039 0.000 1.152 37 P CA 1.126 64.182 63.100 -0.073 0.000 0.812 37 P CB -0.014 31.666 31.700 -0.032 0.000 0.792 38 L N -1.050 120.147 121.223 -0.044 0.000 2.056 38 L HA -0.110 4.230 4.340 0.000 0.000 0.207 38 L C 2.776 179.712 176.870 0.109 0.000 1.078 38 L CA 1.198 55.996 54.840 -0.070 0.000 0.749 38 L CB -1.004 40.972 42.059 -0.138 0.000 0.901 38 L HN -0.105 nan 8.230 nan 0.000 0.433 39 L N -0.706 120.661 121.223 0.241 0.000 2.109 39 L HA -0.186 4.154 4.340 0.000 0.000 0.207 39 L C 2.717 179.776 176.870 0.316 0.000 1.086 39 L CA 1.038 56.117 54.840 0.397 0.000 0.760 39 L CB -0.400 41.939 42.059 0.467 0.000 0.910 39 L HN 0.354 nan 8.230 nan 0.000 0.437 40 Q N -0.504 119.437 119.800 0.234 0.000 2.119 40 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 40 Q C 2.290 178.387 176.000 0.161 0.000 0.972 40 Q CA 1.655 57.604 55.803 0.243 0.000 0.847 40 Q CB 0.143 29.011 28.738 0.217 0.000 0.903 40 Q HN 0.371 nan 8.270 nan 0.000 0.433 41 S N -0.040 115.723 115.700 0.106 0.000 2.383 41 S HA -0.083 4.387 4.470 0.000 0.000 0.227 41 S C 1.864 176.519 174.600 0.091 0.000 1.026 41 S CA 0.835 59.076 58.200 0.068 0.000 0.981 41 S CB -0.180 63.025 63.200 0.008 0.000 0.818 41 S HN 0.554 nan 8.310 nan 0.000 0.472 42 A N 1.234 124.141 122.820 0.145 0.000 1.902 42 A HA -0.210 4.110 4.320 0.000 0.000 0.217 42 A C 2.069 179.744 177.584 0.152 0.000 1.181 42 A CA 1.825 53.977 52.037 0.192 0.000 0.623 42 A CB -0.734 18.494 19.000 0.380 0.000 0.818 42 A HN 0.599 nan 8.150 nan 0.000 0.443 43 Q N -0.125 119.773 119.800 0.164 0.000 2.050 43 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 43 Q C 2.022 178.087 176.000 0.107 0.000 0.980 43 Q CA 2.007 57.892 55.803 0.137 0.000 0.840 43 Q CB -0.386 28.454 28.738 0.170 0.000 0.898 43 Q HN 0.744 nan 8.270 nan 0.000 0.424 44 L N -1.463 119.823 121.223 0.105 0.000 2.275 44 L HA 0.041 4.381 4.340 0.000 0.000 0.215 44 L C 2.023 178.931 176.870 0.064 0.000 1.119 44 L CA 2.091 56.980 54.840 0.081 0.000 0.790 44 L CB -0.763 41.341 42.059 0.075 0.000 0.919 44 L HN 0.025 nan 8.230 nan 0.000 0.443 45 T N -0.474 114.119 114.554 0.065 0.000 3.069 45 T HA 0.362 4.712 4.350 0.000 0.000 0.252 45 T C 1.210 175.941 174.700 0.052 0.000 1.053 45 T CA 0.491 62.622 62.100 0.052 0.000 0.964 45 T CB -0.473 68.422 68.868 0.045 0.000 1.005 45 T HN 0.821 nan 8.240 nan 0.000 0.532 46 G N 2.279 111.115 108.800 0.060 0.000 2.176 46 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 46 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 46 G C 0.047 174.978 174.900 0.052 0.000 1.024 46 G CA 0.449 45.580 45.100 0.051 0.000 0.755 46 G HN 0.626 nan 8.290 nan 0.000 0.507 47 M N 1.436 121.080 119.600 0.074 0.000 2.228 47 M HA 0.408 4.888 4.480 0.000 0.000 0.351 47 M C 0.585 176.925 176.300 0.066 0.000 1.233 47 M CA 0.239 55.591 55.300 0.086 0.000 1.129 47 M CB 0.447 33.131 32.600 0.141 0.000 1.604 47 M HN 0.126 nan 8.290 nan 0.000 0.457 48 T N 5.239 119.817 114.554 0.039 0.000 2.851 48 T HA 0.447 4.797 4.350 0.000 0.000 0.298 48 T C -0.388 174.290 174.700 -0.037 0.000 0.977 48 T CA -0.611 61.487 62.100 -0.005 0.000 1.126 48 T CB 0.362 69.221 68.868 -0.014 0.000 0.916 48 T HN 0.581 nan 8.240 nan 0.000 0.529 49 V N 1.363 121.211 119.914 -0.111 0.000 2.960 49 V HA 0.859 4.979 4.120 0.000 0.000 0.315 49 V C -0.267 175.672 176.094 -0.258 0.000 1.087 49 V CA -0.840 61.315 62.300 -0.242 0.000 0.982 49 V CB 2.252 33.858 31.823 -0.361 0.000 1.039 49 V HN 0.744 nan 8.190 nan 0.000 0.437 50 T N 4.957 119.324 114.554 -0.312 0.000 2.815 50 T HA 0.587 4.937 4.350 0.000 0.000 0.289 50 T C -0.397 174.065 174.700 -0.396 0.000 1.000 50 T CA -0.202 61.723 62.100 -0.292 0.000 0.958 50 T CB 0.814 69.556 68.868 -0.211 0.000 0.944 50 T HN 0.582 nan 8.240 nan 0.000 0.442 51 I N 3.782 124.040 120.570 -0.521 0.000 2.395 51 I HA 0.349 4.519 4.170 0.000 0.000 0.289 51 I C 0.499 176.289 176.117 -0.544 0.000 1.023 51 I CA -0.429 60.420 61.300 -0.751 0.000 1.350 51 I CB 0.597 37.858 38.000 -1.231 0.000 1.409 51 I HN 0.490 nan 8.210 nan 0.000 0.507 52 K N 4.090 124.262 120.400 -0.380 0.000 2.345 52 K HA 0.674 4.994 4.320 0.000 0.000 0.255 52 K C -0.596 175.902 176.600 -0.170 0.000 0.934 52 K CA -0.519 55.627 56.287 -0.234 0.000 0.801 52 K CB 2.520 34.934 32.500 -0.144 0.000 1.137 52 K HN 0.624 nan 8.250 nan 0.000 0.424 53 S N 0.346 115.957 115.700 -0.148 0.000 2.611 53 S HA 0.200 4.670 4.470 0.000 0.000 0.268 53 S C 0.231 174.796 174.600 -0.059 0.000 1.156 53 S CA -0.619 57.527 58.200 -0.089 0.000 0.817 53 S CB 1.508 64.652 63.200 -0.093 0.000 1.122 53 S HN 0.477 nan 8.310 nan 0.000 0.466 54 S N 0.860 116.540 115.700 -0.034 0.000 2.402 54 S HA 0.093 4.563 4.470 0.000 0.000 0.229 54 S C 0.791 175.389 174.600 -0.002 0.000 1.021 54 S CA 1.450 59.641 58.200 -0.016 0.000 0.974 54 S CB -0.273 62.925 63.200 -0.004 0.000 0.800 54 S HN 0.987 nan 8.310 nan 0.000 0.484 55 T N -2.614 111.947 114.554 0.012 0.000 2.900 55 T HA 0.461 4.811 4.350 0.000 0.000 0.295 55 T C 0.056 174.801 174.700 0.075 0.000 1.044 55 T CA -0.814 61.309 62.100 0.038 0.000 0.995 55 T CB 1.559 70.459 68.868 0.053 0.000 1.072 55 T HN 0.045 nan 8.240 nan 0.000 0.473 56 c N 0.903 119.555 118.600 0.087 0.000 3.183 56 c HA 0.335 4.905 4.570 0.000 0.000 0.285 56 c C 0.804 175.011 174.090 0.196 0.000 1.313 56 c CA -0.319 56.113 56.329 0.172 0.000 1.711 56 c CB -1.316 41.239 42.510 0.074 0.000 2.135 56 c HN 0.901 nan 8.230 nan 0.000 0.651 57 E N 1.741 121.993 120.200 0.087 0.000 2.418 57 E HA 0.133 4.483 4.350 0.000 0.000 0.261 57 E C 0.488 177.022 176.600 -0.110 0.000 1.070 57 E CA 0.348 56.751 56.400 0.005 0.000 0.931 57 E CB 0.401 30.107 29.700 0.009 0.000 0.954 57 E HN 0.258 nan 8.360 nan 0.000 0.439 58 S N 1.226 116.810 115.700 -0.192 0.000 2.558 58 S HA 0.323 4.793 4.470 0.000 0.000 0.288 58 S C 1.126 175.620 174.600 -0.176 0.000 1.318 58 S CA 0.793 58.790 58.200 -0.339 0.000 1.056 58 S CB -0.096 62.973 63.200 -0.219 0.000 0.853 58 S HN 0.811 nan 8.310 nan 0.000 0.505 59 G N 3.061 111.760 108.800 -0.169 0.000 2.176 59 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 59 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 59 G C 0.212 175.256 174.900 0.240 0.000 0.986 59 G CA 0.163 45.307 45.100 0.074 0.000 0.643 59 G HN 0.891 nan 8.290 nan 0.000 0.522 60 S N 0.215 115.976 115.700 0.102 0.000 2.603 60 S HA 0.613 5.083 4.470 0.000 0.000 0.268 60 S C 0.875 175.376 174.600 -0.166 0.000 1.317 60 S CA 0.204 58.491 58.200 0.146 0.000 1.012 60 S CB 1.492 64.806 63.200 0.191 0.000 0.926 60 S HN 1.240 nan 8.310 nan 0.000 0.539 61 G N 0.417 108.913 108.800 -0.507 0.000 2.437 61 G HA2 0.685 4.645 3.960 0.000 0.000 0.319 61 G HA3 0.685 4.645 3.960 0.000 0.000 0.319 61 G C -0.993 173.583 174.900 -0.541 0.000 1.158 61 G CA -0.679 43.491 45.100 -1.550 0.000 0.899 61 G HN 0.548 nan 8.290 nan 0.000 0.502 62 F N -1.969 117.553 119.950 -0.713 0.000 2.626 62 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 62 F C 0.085 175.707 175.800 -0.298 0.000 1.088 62 F CA -1.485 56.277 58.000 -0.396 0.000 0.949 62 F CB 1.960 40.755 39.000 -0.341 0.000 1.322 62 F HN 0.634 nan 8.300 nan 0.000 0.461 63 A N 0.710 123.428 122.820 -0.169 0.000 2.661 63 A HA 0.408 4.728 4.320 0.000 0.000 0.278 63 A C -0.371 177.196 177.584 -0.029 0.000 1.090 63 A CA -0.012 51.910 52.037 -0.193 0.000 0.969 63 A CB -0.172 18.751 19.000 -0.128 0.000 1.240 63 A HN 0.802 nan 8.150 nan 0.000 0.578 64 E N -0.093 120.163 120.200 0.094 0.000 2.275 64 E HA 0.576 4.926 4.350 0.000 0.000 0.270 64 E C -2.048 174.605 176.600 0.089 0.000 0.882 64 E CA -0.488 55.955 56.400 0.071 0.000 0.758 64 E CB 2.462 32.165 29.700 0.006 0.000 1.195 64 E HN 0.279 nan 8.360 nan 0.000 0.419 65 V N 3.689 123.607 119.914 0.007 0.000 2.891 65 V HA 0.375 4.495 4.120 0.000 0.000 0.304 65 V C -1.757 174.167 176.094 -0.285 0.000 1.171 65 V CA -0.444 61.741 62.300 -0.192 0.000 0.943 65 V CB 2.043 33.735 31.823 -0.219 0.000 1.037 65 V HN 0.839 nan 8.190 nan 0.000 0.427 66 Q N 4.133 123.727 119.800 -0.343 0.000 2.282 66 Q HA 0.611 4.951 4.340 0.000 0.000 0.260 66 Q C -1.881 173.893 176.000 -0.377 0.000 0.964 66 Q CA -0.614 55.054 55.803 -0.225 0.000 0.880 66 Q CB 1.753 30.420 28.738 -0.118 0.000 1.286 66 Q HN 0.710 nan 8.270 nan 0.000 0.445 67 F N 3.208 123.151 119.950 -0.012 0.000 2.361 67 F HA 0.411 4.938 4.527 0.000 0.000 0.364 67 F C 0.258 176.051 175.800 -0.011 0.000 1.117 67 F CA -0.685 57.310 58.000 -0.008 0.000 1.071 67 F CB 0.971 39.974 39.000 0.005 0.000 1.188 67 F HN 0.438 nan 8.300 nan 0.000 0.464 68 N N 1.927 120.686 118.700 0.099 0.000 2.477 68 N HA 0.236 4.976 4.740 0.000 0.000 0.284 68 N C 0.032 175.580 175.510 0.064 0.000 1.182 68 N CA -0.512 52.572 53.050 0.057 0.000 0.949 68 N CB 0.995 39.485 38.487 0.005 0.000 1.204 68 N HN 0.456 nan 8.380 nan 0.000 0.526 69 N N 0.407 119.132 118.700 0.042 0.000 2.230 69 N HA 0.061 4.801 4.740 0.000 0.000 0.202 69 N C -0.629 174.894 175.510 0.023 0.000 1.119 69 N CA 0.013 53.084 53.050 0.035 0.000 0.851 69 N CB 0.099 38.603 38.487 0.029 0.000 0.990 69 N HN 0.494 nan 8.380 nan 0.000 0.497 70 D N 0.000 120.410 120.400 0.016 0.000 6.856 70 D HA 0.000 4.640 4.640 0.000 0.000 0.175 70 D CA 0.000 54.005 54.000 0.008 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