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_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 0.000 177.529 177.584 -0.092 0.000 0.000 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.000 1 A CB 0.000 18.972 19.000 -0.046 0.000 0.000 2 D N 1.216 121.561 120.400 -0.093 0.000 2.338 2 D HA 0.359 4.999 4.640 0.000 0.000 0.255 2 D C 0.940 177.155 176.300 -0.141 0.000 1.237 2 D CA -0.112 53.811 54.000 -0.129 0.000 0.883 2 D CB 0.869 41.605 40.800 -0.106 0.000 1.087 2 D HN 0.488 nan 8.370 nan 0.000 0.485 3 c N 2.191 120.657 118.600 -0.224 0.000 2.505 3 c HA 0.418 4.988 4.570 0.000 0.000 0.279 3 c C 1.101 175.084 174.090 -0.179 0.000 1.316 3 c CA 0.241 56.437 56.329 -0.222 0.000 1.720 3 c CB -0.426 41.808 42.510 -0.459 0.000 2.050 3 c HN 0.730 nan 8.230 nan 0.000 0.493 4 A N -0.220 122.433 122.820 -0.278 0.000 2.589 4 A HA 0.680 5.001 4.320 0.000 0.000 0.296 4 A C -1.113 176.352 177.584 -0.199 0.000 1.062 4 A CA -0.438 51.496 52.037 -0.172 0.000 0.686 4 A CB 1.007 19.951 19.000 -0.093 0.000 1.282 4 A HN 0.292 nan 8.150 nan 0.000 0.404 5 K N 1.196 121.522 120.400 -0.123 0.000 2.507 5 K HA 0.686 5.006 4.320 0.000 0.000 0.251 5 K C -0.177 176.375 176.600 -0.080 0.000 0.943 5 K CA 0.261 56.477 56.287 -0.118 0.000 0.794 5 K CB 1.969 34.412 32.500 -0.096 0.000 1.188 5 K HN 2.101 nan 8.250 nan 0.000 0.428 6 G N 2.450 111.203 108.800 -0.078 0.000 2.343 6 G HA2 0.086 4.046 3.960 0.000 0.000 0.289 6 G HA3 0.086 4.046 3.960 0.000 0.000 0.289 6 G C -1.682 173.196 174.900 -0.038 0.000 1.295 6 G CA -0.984 44.089 45.100 -0.046 0.000 0.869 6 G HN 0.445 nan 8.290 nan 0.000 0.522 7 K N -0.342 120.049 120.400 -0.015 0.000 2.118 7 K HA 0.514 4.835 4.320 0.000 0.000 0.264 7 K C -0.013 176.585 176.600 -0.004 0.000 1.000 7 K CA -0.492 55.798 56.287 0.004 0.000 0.929 7 K CB 1.691 34.203 32.500 0.020 0.000 1.021 7 K HN 0.339 nan 8.250 nan 0.000 0.463 8 I N 2.847 123.427 120.570 0.018 0.000 2.436 8 I HA -0.071 4.099 4.170 0.000 0.000 0.289 8 I C 1.312 177.437 176.117 0.014 0.000 1.083 8 I CA 0.389 61.692 61.300 0.005 0.000 1.372 8 I CB 0.536 38.574 38.000 0.063 0.000 1.408 8 I HN 0.666 nan 8.210 nan 0.000 0.516 9 E N 5.806 125.987 120.200 -0.032 0.000 2.112 9 E HA -0.032 4.318 4.350 0.000 0.000 0.190 9 E C -0.423 176.268 176.600 0.152 0.000 0.979 9 E CA 0.982 57.403 56.400 0.034 0.000 0.814 9 E CB 0.280 29.988 29.700 0.012 0.000 0.762 9 E HN 0.584 nan 8.360 nan 0.000 0.460 10 F N -1.313 118.652 119.950 0.026 0.000 2.741 10 F HA 0.516 5.043 4.527 0.000 0.000 0.311 10 F C -1.127 174.673 175.800 -0.001 0.000 1.149 10 F CA -1.446 56.563 58.000 0.015 0.000 0.930 10 F CB 0.949 39.947 39.000 -0.003 0.000 1.312 10 F HN -0.212 nan 8.300 nan 0.000 0.450 11 S N 1.032 116.939 115.700 0.344 0.000 2.634 11 S HA 0.845 5.316 4.470 0.000 0.000 0.296 11 S C -1.453 173.181 174.600 0.056 0.000 1.104 11 S CA -0.919 57.303 58.200 0.036 0.000 0.920 11 S CB 2.375 65.613 63.200 0.063 0.000 1.111 11 S HN 1.069 nan 8.310 nan 0.000 0.493 12 K N 0.579 120.738 120.400 -0.401 0.000 2.571 12 K HA 0.320 4.641 4.320 0.000 0.000 0.252 12 K C -2.264 174.128 176.600 -0.347 0.000 0.956 12 K CA -0.590 55.590 56.287 -0.179 0.000 0.822 12 K CB 1.602 34.150 32.500 0.080 0.000 1.286 12 K HN 0.755 nan 8.250 nan 0.000 0.439 13 Y N 3.915 124.151 120.300 -0.108 0.000 2.316 13 Y HA 0.328 4.878 4.550 0.001 0.000 0.331 13 Y C -0.435 175.497 175.900 0.053 0.000 1.083 13 Y CA 0.122 58.298 58.100 0.126 0.000 1.206 13 Y CB 0.763 39.342 38.460 0.200 0.000 1.195 13 Y HN 0.572 nan 8.280 nan 0.000 0.497 14 N N 4.340 122.881 118.700 -0.266 0.000 2.443 14 N HA 0.129 4.869 4.740 0.000 0.000 0.293 14 N C 0.465 175.935 175.510 -0.066 0.000 1.159 14 N CA -0.518 52.467 53.050 -0.109 0.000 0.904 14 N CB 1.260 39.669 38.487 -0.130 0.000 1.214 14 N HN 0.757 nan 8.380 nan 0.000 0.513 15 E N -0.037 120.171 120.200 0.013 0.000 2.267 15 E HA -0.182 4.168 4.350 0.000 0.000 0.197 15 E C 0.064 176.686 176.600 0.037 0.000 0.998 15 E CA 1.011 57.445 56.400 0.056 0.000 0.830 15 E CB 0.050 29.769 29.700 0.032 0.000 0.751 15 E HN 0.546 nan 8.360 nan 0.000 0.491 16 D N -0.158 120.227 120.400 -0.024 0.000 2.325 16 D HA -0.074 4.566 4.640 0.000 0.000 0.225 16 D C -0.206 176.114 176.300 0.033 0.000 1.096 16 D CA 0.157 54.156 54.000 -0.002 0.000 0.844 16 D CB -0.048 40.716 40.800 -0.060 0.000 0.925 16 D HN -0.074 nan 8.370 nan 0.000 0.513 17 D N -0.158 120.203 120.400 -0.065 0.000 3.076 17 D HA -0.156 4.484 4.640 0.000 0.000 0.218 17 D C 0.138 176.357 176.300 -0.135 0.000 1.156 17 D CA 1.401 55.292 54.000 -0.181 0.000 0.921 17 D CB -2.064 38.857 40.800 0.201 0.000 1.113 17 D HN 0.572 nan 8.370 nan 0.000 0.418 18 T N -2.331 112.155 114.554 -0.113 0.000 2.849 18 T HA 0.651 5.001 4.350 0.000 0.000 0.276 18 T C -0.176 174.544 174.700 0.034 0.000 0.971 18 T CA -0.792 61.361 62.100 0.090 0.000 0.949 18 T CB 2.091 71.050 68.868 0.152 0.000 1.093 18 T HN 0.070 nan 8.240 nan 0.000 0.545 19 F N 0.058 120.041 119.950 0.055 0.000 2.573 19 F HA 0.515 5.043 4.527 0.001 0.000 0.316 19 F C -0.678 175.274 175.800 0.253 0.000 1.148 19 F CA -0.421 57.625 58.000 0.076 0.000 0.940 19 F CB 2.123 41.176 39.000 0.089 0.000 1.214 19 F HN 0.744 nan 8.300 nan 0.000 0.448 20 T N 5.551 120.031 114.554 -0.123 0.000 2.859 20 T HA 0.690 5.041 4.350 0.000 0.000 0.281 20 T C -0.877 173.754 174.700 -0.115 0.000 1.005 20 T CA -0.555 61.582 62.100 0.062 0.000 1.025 20 T CB 1.484 70.412 68.868 0.101 0.000 0.977 20 T HN 0.553 nan 8.240 nan 0.000 0.458 21 V N 0.520 120.443 119.914 0.015 0.000 2.876 21 V HA 0.754 4.875 4.120 0.000 0.000 0.312 21 V C -0.740 175.159 176.094 -0.324 0.000 1.085 21 V CA -1.286 60.919 62.300 -0.158 0.000 0.945 21 V CB 1.983 33.825 31.823 0.032 0.000 1.017 21 V HN 0.802 nan 8.190 nan 0.000 0.428 22 K N 2.363 122.393 120.400 -0.617 0.000 2.339 22 K HA 0.785 5.105 4.320 0.000 0.000 0.264 22 K C -1.700 174.753 176.600 -0.246 0.000 0.986 22 K CA -0.515 55.451 56.287 -0.536 0.000 0.866 22 K CB 1.815 33.769 32.500 -0.910 0.000 1.103 22 K HN 0.733 nan 8.250 nan 0.000 0.441 23 V N 4.008 123.865 119.914 -0.095 0.000 2.588 23 V HA 0.149 4.269 4.120 0.000 0.000 0.304 23 V C -0.425 175.667 176.094 -0.004 0.000 1.042 23 V CA -0.588 61.683 62.300 -0.048 0.000 0.877 23 V CB 1.463 33.244 31.823 -0.070 0.000 0.996 23 V HN 1.057 nan 8.190 nan 0.000 0.425 24 D N 3.967 124.355 120.400 -0.020 0.000 2.686 24 D HA -0.171 4.469 4.640 0.000 0.000 0.235 24 D C 1.263 177.561 176.300 -0.003 0.000 1.160 24 D CA 2.080 56.076 54.000 -0.007 0.000 0.645 24 D CB -1.005 39.792 40.800 -0.004 0.000 1.039 24 D HN 1.583 nan 8.370 nan 0.000 0.423 25 G N -0.439 108.350 108.800 -0.019 0.000 2.184 25 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 25 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 25 G C 0.344 175.210 174.900 -0.057 0.000 0.975 25 G CA 0.828 45.914 45.100 -0.023 0.000 0.642 25 G HN 0.636 nan 8.290 nan 0.000 0.536 26 K N 0.321 120.669 120.400 -0.087 0.000 2.318 26 K HA 0.570 4.890 4.320 0.000 0.000 0.249 26 K C -0.343 176.008 176.600 -0.415 0.000 0.942 26 K CA -0.724 55.419 56.287 -0.239 0.000 0.808 26 K CB 1.917 34.272 32.500 -0.241 0.000 1.189 26 K HN 0.286 nan 8.250 nan 0.000 0.428 27 E N 1.612 121.511 120.200 -0.502 0.000 2.231 27 E HA 0.325 4.675 4.350 0.000 0.000 0.277 27 E C -1.182 175.040 176.600 -0.630 0.000 0.999 27 E CA -0.594 55.559 56.400 -0.412 0.000 0.827 27 E CB 1.015 30.622 29.700 -0.155 0.000 1.101 27 E HN 0.328 nan 8.360 nan 0.000 0.393 28 Y N 1.377 121.686 120.300 0.015 0.000 2.562 28 Y HA 0.419 4.969 4.550 -0.001 0.000 0.345 28 Y C -0.694 175.429 175.900 0.370 0.000 1.045 28 Y CA -1.058 57.096 58.100 0.090 0.000 1.028 28 Y CB 1.412 39.745 38.460 -0.211 0.000 1.297 28 Y HN 0.516 nan 8.280 nan 0.000 0.463 29 W N 0.490 122.113 121.300 0.539 0.000 2.950 29 W HA 0.784 5.444 4.660 -0.000 0.000 0.340 29 W C -1.720 174.871 176.519 0.121 0.000 1.139 29 W CA -1.110 56.446 57.345 0.352 0.000 1.188 29 W CB 1.642 31.195 29.460 0.154 0.000 1.426 29 W HN 0.570 nan 8.180 nan 0.000 0.531 30 T N 0.318 114.906 114.554 0.058 0.000 2.900 30 T HA 0.315 4.666 4.350 0.000 0.000 0.295 30 T C 0.596 175.396 174.700 0.168 0.000 1.044 30 T CA -0.086 61.777 62.100 -0.395 0.000 0.995 30 T CB 1.529 69.826 68.868 -0.951 0.000 1.072 30 T HN 0.493 nan 8.240 nan 0.000 0.473 31 S N 2.873 118.661 115.700 0.147 0.000 2.556 31 S HA 0.253 4.723 4.470 0.000 0.000 0.216 31 S C 0.489 175.190 174.600 0.168 0.000 0.970 31 S CA -0.564 57.798 58.200 0.271 0.000 0.912 31 S CB 0.030 63.402 63.200 0.287 0.000 0.790 31 S HN 0.534 nan 8.310 nan 0.000 0.504 32 R N 1.561 122.096 120.500 0.060 0.000 2.248 32 R HA 0.165 4.505 4.340 0.000 0.000 0.337 32 R C 0.057 176.487 176.300 0.217 0.000 1.085 32 R CA -0.624 55.506 56.100 0.050 0.000 0.934 32 R CB -0.428 29.851 30.300 -0.035 0.000 1.034 32 R HN 0.409 nan 8.270 nan 0.000 0.465 33 W N 1.812 123.103 121.300 -0.016 0.000 2.342 33 W HA -0.115 4.545 4.660 -0.000 0.000 0.297 33 W C 1.294 177.786 176.519 -0.045 0.000 1.213 33 W CA 0.433 57.771 57.345 -0.012 0.000 1.251 33 W CB -0.602 28.870 29.460 0.021 0.000 1.136 33 W HN 0.495 nan 8.180 nan 0.000 0.526 34 N N 0.125 118.943 118.700 0.196 0.000 2.272 34 N HA -0.135 4.605 4.740 0.000 0.000 0.185 34 N C 1.765 177.297 175.510 0.038 0.000 1.014 34 N CA 1.110 54.215 53.050 0.092 0.000 0.870 34 N CB -0.866 37.660 38.487 0.065 0.000 0.975 34 N HN 0.200 nan 8.380 nan 0.000 0.433 35 L N 0.793 122.041 121.223 0.041 0.000 2.478 35 L HA -0.071 4.269 4.340 0.000 0.000 0.223 35 L C 2.111 178.910 176.870 -0.119 0.000 1.140 35 L CA 0.454 55.320 54.840 0.042 0.000 0.842 35 L CB -0.154 41.963 42.059 0.097 0.000 0.953 35 L HN 0.191 nan 8.230 nan 0.000 0.452 36 Q N 0.421 120.037 119.800 -0.306 0.000 2.002 36 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 36 Q C -0.585 175.109 176.000 -0.510 0.000 0.988 36 Q CA 1.695 56.991 55.803 -0.845 0.000 0.843 36 Q CB -1.042 27.284 28.738 -0.688 0.000 0.908 36 Q HN 0.422 nan 8.270 nan 0.000 0.420 37 P HA -0.087 nan 4.420 nan 0.000 0.225 37 P C 1.118 178.370 177.300 -0.080 0.000 1.156 37 P CA 1.038 64.067 63.100 -0.117 0.000 0.787 37 P CB 0.014 31.666 31.700 -0.079 0.000 0.802 38 L N -1.082 120.088 121.223 -0.088 0.000 2.093 38 L HA -0.082 4.258 4.340 0.000 0.000 0.208 38 L C 2.669 179.532 176.870 -0.011 0.000 1.085 38 L CA 1.117 55.874 54.840 -0.137 0.000 0.755 38 L CB -0.944 41.009 42.059 -0.178 0.000 0.904 38 L HN -0.099 nan 8.230 nan 0.000 0.435 39 L N -0.548 120.765 121.223 0.150 0.000 2.109 39 L HA -0.185 4.156 4.340 0.000 0.000 0.207 39 L C 2.713 179.749 176.870 0.277 0.000 1.086 39 L CA 1.013 56.063 54.840 0.350 0.000 0.760 39 L CB -0.390 41.950 42.059 0.468 0.000 0.910 39 L HN 0.358 nan 8.230 nan 0.000 0.437 40 Q N -0.262 119.649 119.800 0.184 0.000 2.079 40 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 40 Q C 2.254 178.326 176.000 0.121 0.000 0.974 40 Q CA 1.866 57.787 55.803 0.197 0.000 0.840 40 Q CB 0.100 28.935 28.738 0.162 0.000 0.898 40 Q HN 0.385 nan 8.270 nan 0.000 0.430 41 S N 0.515 116.248 115.700 0.055 0.000 2.370 41 S HA -0.168 4.302 4.470 0.000 0.000 0.226 41 S C 1.971 176.600 174.600 0.049 0.000 1.033 41 S CA 1.068 59.281 58.200 0.020 0.000 1.011 41 S CB -0.385 62.786 63.200 -0.048 0.000 0.852 41 S HN 0.592 nan 8.310 nan 0.000 0.457 42 A N 1.228 124.101 122.820 0.087 0.000 1.902 42 A HA -0.204 4.117 4.320 0.000 0.000 0.217 42 A C 2.117 179.791 177.584 0.149 0.000 1.181 42 A CA 1.791 53.927 52.037 0.164 0.000 0.623 42 A CB -0.739 18.491 19.000 0.385 0.000 0.818 42 A HN 0.589 nan 8.150 nan 0.000 0.443 43 Q N -0.390 119.507 119.800 0.162 0.000 2.084 43 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 43 Q C 2.000 178.063 176.000 0.105 0.000 0.978 43 Q CA 1.507 57.393 55.803 0.138 0.000 0.844 43 Q CB -0.245 28.595 28.738 0.169 0.000 0.898 43 Q HN 0.657 nan 8.270 nan 0.000 0.426 44 L N 0.431 121.712 121.223 0.096 0.000 2.083 44 L HA -0.144 4.196 4.340 0.000 0.000 0.209 44 L C 2.374 179.279 176.870 0.058 0.000 1.083 44 L CA 1.734 56.617 54.840 0.072 0.000 0.752 44 L CB -0.362 41.733 42.059 0.060 0.000 0.899 44 L HN 0.447 nan 8.230 nan 0.000 0.433 45 T N -4.038 110.551 114.554 0.057 0.000 3.086 45 T HA 0.258 4.609 4.350 0.000 0.000 0.250 45 T C 1.290 176.020 174.700 0.051 0.000 1.074 45 T CA 0.292 62.420 62.100 0.046 0.000 0.988 45 T CB 0.450 69.340 68.868 0.037 0.000 0.988 45 T HN 0.428 nan 8.240 nan 0.000 0.530 46 G N 1.988 110.824 108.800 0.061 0.000 2.221 46 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 46 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 46 G C 0.023 174.959 174.900 0.060 0.000 1.041 46 G CA 0.208 45.342 45.100 0.056 0.000 0.807 46 G HN 0.589 nan 8.290 nan 0.000 0.502 47 M N 0.386 120.037 119.600 0.085 0.000 2.245 47 M HA 0.242 4.722 4.480 0.000 0.000 0.330 47 M C 0.785 177.132 176.300 0.078 0.000 1.098 47 M CA 0.652 56.013 55.300 0.101 0.000 1.172 47 M CB 0.477 33.186 32.600 0.182 0.000 1.467 47 M HN 0.110 nan 8.290 nan 0.000 0.454 48 T N 2.893 117.480 114.554 0.053 0.000 2.728 48 T HA 0.439 4.789 4.350 0.000 0.000 0.296 48 T C -0.313 174.372 174.700 -0.024 0.000 0.940 48 T CA -0.721 61.385 62.100 0.009 0.000 1.013 48 T CB 0.221 69.087 68.868 -0.003 0.000 0.912 48 T HN 0.518 nan 8.240 nan 0.000 0.484 49 V N 1.944 121.810 119.914 -0.081 0.000 2.732 49 V HA 0.832 4.952 4.120 0.000 0.000 0.310 49 V C -0.122 175.831 176.094 -0.236 0.000 1.053 49 V CA -0.690 61.483 62.300 -0.212 0.000 0.957 49 V CB 1.888 33.546 31.823 -0.275 0.000 1.018 49 V HN 0.742 nan 8.190 nan 0.000 0.452 50 T N 6.051 120.427 114.554 -0.297 0.000 2.833 50 T HA 0.545 4.895 4.350 0.000 0.000 0.297 50 T C -0.269 174.212 174.700 -0.364 0.000 1.015 50 T CA -0.224 61.712 62.100 -0.273 0.000 0.963 50 T CB 0.695 69.445 68.868 -0.197 0.000 0.955 50 T HN 0.584 nan 8.240 nan 0.000 0.449 51 I N 3.871 124.156 120.570 -0.475 0.000 2.471 51 I HA 0.304 4.474 4.170 0.000 0.000 0.286 51 I C 0.579 176.418 176.117 -0.464 0.000 1.079 51 I CA -0.171 60.731 61.300 -0.664 0.000 1.398 51 I CB 0.264 37.589 38.000 -1.124 0.000 1.403 51 I HN 0.482 nan 8.210 nan 0.000 0.530 52 K N 4.065 124.280 120.400 -0.308 0.000 2.316 52 K HA 0.709 5.029 4.320 0.000 0.000 0.251 52 K C -0.609 175.913 176.600 -0.131 0.000 0.934 52 K CA -0.591 55.580 56.287 -0.193 0.000 0.802 52 K CB 2.572 34.996 32.500 -0.127 0.000 1.171 52 K HN 0.633 nan 8.250 nan 0.000 0.426 53 S N 0.086 115.720 115.700 -0.110 0.000 2.627 53 S HA 0.169 4.640 4.470 0.000 0.000 0.268 53 S C -0.482 174.088 174.600 -0.049 0.000 1.130 53 S CA -0.638 57.522 58.200 -0.066 0.000 0.819 53 S CB 1.342 64.504 63.200 -0.064 0.000 1.100 53 S HN 0.438 nan 8.310 nan 0.000 0.465 54 S N 0.918 116.600 115.700 -0.031 0.000 2.593 54 S HA 0.261 4.732 4.470 0.000 0.000 0.217 54 S C -0.174 174.422 174.600 -0.006 0.000 0.966 54 S CA 0.259 58.448 58.200 -0.019 0.000 0.914 54 S CB 0.112 63.303 63.200 -0.014 0.000 0.776 54 S HN 0.681 nan 8.310 nan 0.000 0.523 55 T N 0.375 114.929 114.554 -0.001 0.000 2.965 55 T HA 0.229 4.579 4.350 0.000 0.000 0.306 55 T C -0.118 174.611 174.700 0.049 0.000 0.991 55 T CA -0.526 61.590 62.100 0.026 0.000 1.001 55 T CB 1.170 70.059 68.868 0.034 0.000 0.984 55 T HN 0.076 nan 8.240 nan 0.000 0.446 56 c N 2.044 120.681 118.600 0.062 0.000 2.974 56 c HA 0.243 4.814 4.570 0.000 0.000 0.282 56 c C 1.304 175.515 174.090 0.201 0.000 1.292 56 c CA -0.525 55.877 56.329 0.121 0.000 1.710 56 c CB -1.106 41.431 42.510 0.046 0.000 2.036 56 c HN 0.861 nan 8.230 nan 0.000 0.629 57 E N 2.050 122.325 120.200 0.125 0.000 2.465 57 E HA 0.007 4.357 4.350 0.000 0.000 0.260 57 E C 0.276 176.885 176.600 0.015 0.000 0.980 57 E CA 0.328 56.771 56.400 0.071 0.000 0.927 57 E CB 0.668 30.403 29.700 0.057 0.000 0.934 57 E HN 0.387 nan 8.360 nan 0.000 0.459 58 S N 2.898 118.536 115.700 -0.102 0.000 2.558 58 S HA 0.211 4.681 4.470 0.000 0.000 0.291 58 S C 1.050 175.545 174.600 -0.175 0.000 1.306 58 S CA 1.001 59.002 58.200 -0.332 0.000 1.056 58 S CB 0.111 63.169 63.200 -0.236 0.000 0.836 58 S HN 0.931 nan 8.310 nan 0.000 0.504 59 G N 2.295 110.977 108.800 -0.198 0.000 2.176 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 59 G C 0.254 175.330 174.900 0.293 0.000 0.979 59 G CA 0.487 45.630 45.100 0.072 0.000 0.641 59 G HN 1.181 nan 8.290 nan 0.000 0.530 60 S N -0.339 115.470 115.700 0.181 0.000 2.693 60 S HA 0.735 5.205 4.470 0.000 0.000 0.276 60 S C 1.056 175.569 174.600 -0.146 0.000 1.192 60 S CA 0.706 59.030 58.200 0.205 0.000 0.994 60 S CB 1.032 64.328 63.200 0.160 0.000 1.012 60 S HN 1.492 nan 8.310 nan 0.000 0.550 61 G N 0.471 108.959 108.800 -0.519 0.000 2.528 61 G HA2 0.659 4.620 3.960 0.000 0.000 0.289 61 G HA3 0.659 4.620 3.960 0.000 0.000 0.289 61 G C -1.019 173.624 174.900 -0.428 0.000 1.192 61 G CA -0.614 43.681 45.100 -1.341 0.000 0.921 61 G HN 0.889 nan 8.290 nan 0.000 0.512 62 F N -3.148 116.449 119.950 -0.589 0.000 2.719 62 F HA 0.709 5.237 4.527 0.001 0.000 0.309 62 F C -0.068 175.594 175.800 -0.229 0.000 1.138 62 F CA -1.009 56.799 58.000 -0.320 0.000 0.943 62 F CB 1.618 40.451 39.000 -0.278 0.000 1.304 62 F HN 0.778 nan 8.300 nan 0.000 0.445 63 A N 0.608 123.312 122.820 -0.193 0.000 2.665 63 A HA 0.379 4.700 4.320 0.000 0.000 0.268 63 A C -0.517 177.057 177.584 -0.018 0.000 1.044 63 A CA 0.099 52.008 52.037 -0.214 0.000 0.993 63 A CB -0.175 18.724 19.000 -0.168 0.000 1.229 63 A HN 0.807 nan 8.150 nan 0.000 0.576 64 E N 0.233 120.496 120.200 0.104 0.000 2.224 64 E HA 0.584 4.935 4.350 0.000 0.000 0.265 64 E C -1.915 174.727 176.600 0.070 0.000 0.878 64 E CA -0.518 55.918 56.400 0.061 0.000 0.759 64 E CB 2.218 31.919 29.700 0.002 0.000 1.164 64 E HN 0.299 nan 8.360 nan 0.000 0.414 65 V N 4.188 124.097 119.914 -0.008 0.000 2.817 65 V HA 0.312 4.432 4.120 0.000 0.000 0.303 65 V C -1.508 174.365 176.094 -0.369 0.000 1.151 65 V CA -0.477 61.694 62.300 -0.215 0.000 0.929 65 V CB 1.961 33.660 31.823 -0.208 0.000 1.030 65 V HN 0.860 nan 8.190 nan 0.000 0.427 66 Q N 4.156 123.721 119.800 -0.392 0.000 2.222 66 Q HA 0.648 4.988 4.340 0.000 0.000 0.252 66 Q C -1.865 173.848 176.000 -0.478 0.000 0.926 66 Q CA -0.563 55.068 55.803 -0.286 0.000 0.899 66 Q CB 1.725 30.380 28.738 -0.139 0.000 1.250 66 Q HN 0.704 nan 8.270 nan 0.000 0.441 67 F N 2.285 122.233 119.950 -0.003 0.000 2.493 67 F HA 0.448 4.976 4.527 0.002 0.000 0.329 67 F C -0.430 175.368 175.800 -0.003 0.000 1.126 67 F CA -0.691 57.310 58.000 0.001 0.000 0.937 67 F CB 1.802 40.809 39.000 0.012 0.000 1.146 67 F HN 0.523 nan 8.300 nan 0.000 0.442 68 N N 1.690 120.475 118.700 0.142 0.000 2.240 68 N HA 0.412 5.153 4.740 0.000 0.000 0.302 68 N C -0.976 174.582 175.510 0.080 0.000 1.106 68 N CA -0.905 52.197 53.050 0.086 0.000 0.778 68 N CB 1.272 39.779 38.487 0.033 0.000 1.431 68 N HN 0.413 nan 8.380 nan 0.000 0.479 69 N N 0.259 118.995 118.700 0.060 0.000 2.448 69 N HA 0.245 4.985 4.740 0.000 0.000 0.274 69 N C -0.559 174.970 175.510 0.032 0.000 1.239 69 N CA -0.240 52.837 53.050 0.046 0.000 0.982 69 N CB 0.465 38.973 38.487 0.035 0.000 1.199 69 N HN 0.488 nan 8.380 nan 0.000 0.576 70 D N 0.000 120.415 120.400 0.026 0.000 6.856 70 D HA 0.000 4.640 4.640 0.000 0.000 0.175 70 D CA 0.000 54.011 54.000 0.018 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