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_E 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 0.000 177.533 177.584 -0.084 0.000 0.000 1 A CA 0.000 52.004 52.037 -0.054 0.000 0.000 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.000 2 D N 1.534 121.882 120.400 -0.088 0.000 2.339 2 D HA 0.387 5.027 4.640 -0.000 0.000 0.241 2 D C 0.982 177.200 176.300 -0.137 0.000 1.183 2 D CA -0.201 53.724 54.000 -0.124 0.000 0.859 2 D CB 0.956 41.694 40.800 -0.105 0.000 1.067 2 D HN 0.492 nan 8.370 nan 0.000 0.484 3 c N 2.130 120.602 118.600 -0.214 0.000 2.486 3 c HA 0.374 4.943 4.570 -0.000 0.000 0.279 3 c C 1.160 175.132 174.090 -0.196 0.000 1.302 3 c CA 0.213 56.403 56.329 -0.231 0.000 1.720 3 c CB -0.468 41.762 42.510 -0.467 0.000 2.030 3 c HN 0.719 nan 8.230 nan 0.000 0.490 4 A N -0.366 122.279 122.820 -0.292 0.000 2.589 4 A HA 0.692 5.012 4.320 -0.000 0.000 0.296 4 A C -1.085 176.378 177.584 -0.202 0.000 1.062 4 A CA -0.433 51.495 52.037 -0.181 0.000 0.686 4 A CB 1.045 19.970 19.000 -0.125 0.000 1.282 4 A HN 0.301 nan 8.150 nan 0.000 0.404 5 K N 1.089 121.413 120.400 -0.126 0.000 2.535 5 K HA 0.659 4.979 4.320 -0.000 0.000 0.250 5 K C -0.287 176.261 176.600 -0.085 0.000 0.948 5 K CA 0.232 56.445 56.287 -0.123 0.000 0.796 5 K CB 1.967 34.407 32.500 -0.101 0.000 1.216 5 K HN 2.055 nan 8.250 nan 0.000 0.432 6 G N 2.512 111.260 108.800 -0.087 0.000 2.324 6 G HA2 0.092 4.052 3.960 -0.000 0.000 0.293 6 G HA3 0.092 4.052 3.960 -0.000 0.000 0.293 6 G C -1.629 173.242 174.900 -0.048 0.000 1.297 6 G CA -0.988 44.079 45.100 -0.055 0.000 0.853 6 G HN 0.447 nan 8.290 nan 0.000 0.535 7 K N -0.593 119.792 120.400 -0.024 0.000 2.138 7 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 7 K C -0.000 176.590 176.600 -0.016 0.000 1.015 7 K CA -0.390 55.894 56.287 -0.006 0.000 0.917 7 K CB 1.255 33.761 32.500 0.011 0.000 1.021 7 K HN 0.332 nan 8.250 nan 0.000 0.485 8 I N 1.941 122.514 120.570 0.004 0.000 2.396 8 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 8 I C 1.627 177.741 176.117 -0.005 0.000 1.056 8 I CA 0.250 61.543 61.300 -0.012 0.000 1.365 8 I CB 0.935 38.957 38.000 0.036 0.000 1.407 8 I HN 0.778 nan 8.210 nan 0.000 0.509 9 E N 6.831 126.999 120.200 -0.054 0.000 2.072 9 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 9 E C -0.274 176.394 176.600 0.113 0.000 0.982 9 E CA 0.959 57.362 56.400 0.006 0.000 0.803 9 E CB 0.431 30.121 29.700 -0.016 0.000 0.755 9 E HN 0.538 nan 8.360 nan 0.000 0.453 10 F N -1.237 118.717 119.950 0.006 0.000 2.741 10 F HA 0.531 5.058 4.527 0.000 0.000 0.311 10 F C -1.275 174.503 175.800 -0.038 0.000 1.149 10 F CA -1.060 56.934 58.000 -0.010 0.000 0.930 10 F CB 0.932 39.919 39.000 -0.021 0.000 1.312 10 F HN -0.156 nan 8.300 nan 0.000 0.450 11 S N 1.047 116.917 115.700 0.283 0.000 2.599 11 S HA 0.830 5.299 4.470 -0.000 0.000 0.287 11 S C -1.506 173.096 174.600 0.003 0.000 1.105 11 S CA -0.854 57.317 58.200 -0.049 0.000 0.899 11 S CB 2.379 65.486 63.200 -0.155 0.000 1.100 11 S HN 1.107 nan 8.310 nan 0.000 0.482 12 K N 0.792 120.995 120.400 -0.328 0.000 2.561 12 K HA 0.327 4.647 4.320 -0.000 0.000 0.254 12 K C -2.390 174.139 176.600 -0.119 0.000 0.942 12 K CA -0.606 55.618 56.287 -0.104 0.000 0.818 12 K CB 1.720 34.260 32.500 0.067 0.000 1.306 12 K HN 0.770 nan 8.250 nan 0.000 0.435 13 Y N 3.954 124.242 120.300 -0.020 0.000 2.320 13 Y HA 0.415 4.964 4.550 -0.000 0.000 0.334 13 Y C -0.641 175.306 175.900 0.079 0.000 1.055 13 Y CA -0.447 57.743 58.100 0.150 0.000 1.143 13 Y CB 0.972 39.571 38.460 0.232 0.000 1.193 13 Y HN 0.551 nan 8.280 nan 0.000 0.477 14 N N 4.563 122.937 118.700 -0.545 0.000 2.472 14 N HA 0.126 4.866 4.740 -0.000 0.000 0.289 14 N C 0.469 175.627 175.510 -0.587 0.000 1.156 14 N CA -0.474 52.325 53.050 -0.419 0.000 0.940 14 N CB 1.288 39.623 38.487 -0.253 0.000 1.200 14 N HN 0.767 nan 8.380 nan 0.000 0.511 15 E N 0.116 120.144 120.200 -0.287 0.000 2.209 15 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 15 E C 0.196 176.698 176.600 -0.164 0.000 0.993 15 E CA 1.054 57.345 56.400 -0.181 0.000 0.819 15 E CB -0.026 29.623 29.700 -0.085 0.000 0.745 15 E HN 0.557 nan 8.360 nan 0.000 0.477 16 D N 0.549 120.835 120.400 -0.189 0.000 2.323 16 D HA -0.083 4.557 4.640 -0.000 0.000 0.239 16 D C -0.168 176.071 176.300 -0.102 0.000 1.129 16 D CA 0.248 54.169 54.000 -0.132 0.000 0.865 16 D CB -0.246 40.460 40.800 -0.155 0.000 0.913 16 D HN -0.059 nan 8.370 nan 0.000 0.517 17 D N -0.349 119.959 120.400 -0.153 0.000 2.746 17 D HA -0.168 4.472 4.640 -0.000 0.000 0.236 17 D C -0.875 175.550 176.300 0.208 0.000 1.129 17 D CA 1.390 55.458 54.000 0.114 0.000 0.691 17 D CB -1.370 39.617 40.800 0.311 0.000 1.077 17 D HN 0.497 nan 8.370 nan 0.000 0.432 18 T N -2.219 112.356 114.554 0.034 0.000 2.908 18 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 18 T C -0.526 174.398 174.700 0.373 0.000 1.034 18 T CA -1.015 61.225 62.100 0.235 0.000 1.010 18 T CB 1.733 70.560 68.868 -0.069 0.000 1.068 18 T HN 0.145 nan 8.240 nan 0.000 0.481 19 F N 1.681 121.855 119.950 0.373 0.000 2.460 19 F HA 0.549 5.075 4.527 -0.000 0.000 0.341 19 F C -0.290 175.743 175.800 0.388 0.000 1.130 19 F CA -0.331 57.889 58.000 0.366 0.000 0.962 19 F CB 1.642 40.836 39.000 0.324 0.000 1.171 19 F HN 0.742 nan 8.300 nan 0.000 0.436 20 T N 5.883 120.474 114.554 0.061 0.000 2.875 20 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 20 T C -0.629 174.029 174.700 -0.069 0.000 0.995 20 T CA -0.504 61.686 62.100 0.150 0.000 1.060 20 T CB 1.407 70.373 68.868 0.163 0.000 0.967 20 T HN 0.504 nan 8.240 nan 0.000 0.476 21 V N 0.425 120.365 119.914 0.043 0.000 2.962 21 V HA 0.752 4.872 4.120 -0.000 0.000 0.313 21 V C -0.731 175.183 176.094 -0.299 0.000 1.099 21 V CA -1.303 60.911 62.300 -0.144 0.000 0.971 21 V CB 1.984 33.838 31.823 0.052 0.000 1.028 21 V HN 0.784 nan 8.190 nan 0.000 0.430 22 K N 2.130 122.173 120.400 -0.596 0.000 2.307 22 K HA 0.802 5.122 4.320 -0.000 0.000 0.263 22 K C -1.670 174.779 176.600 -0.253 0.000 0.973 22 K CA -0.530 55.441 56.287 -0.528 0.000 0.846 22 K CB 1.860 33.817 32.500 -0.906 0.000 1.100 22 K HN 0.746 nan 8.250 nan 0.000 0.438 23 V N 3.862 123.718 119.914 -0.096 0.000 2.577 23 V HA 0.167 4.286 4.120 -0.000 0.000 0.303 23 V C -0.512 175.579 176.094 -0.005 0.000 1.042 23 V CA -0.666 61.605 62.300 -0.048 0.000 0.872 23 V CB 1.501 33.289 31.823 -0.058 0.000 0.998 23 V HN 1.049 nan 8.190 nan 0.000 0.423 24 D N 3.881 124.266 120.400 -0.025 0.000 2.689 24 D HA -0.160 4.480 4.640 -0.000 0.000 0.237 24 D C 1.279 177.574 176.300 -0.008 0.000 1.148 24 D CA 2.084 56.077 54.000 -0.012 0.000 0.656 24 D CB -1.015 39.780 40.800 -0.008 0.000 1.050 24 D HN 1.664 nan 8.370 nan 0.000 0.426 25 G N -0.328 108.457 108.800 -0.025 0.000 2.168 25 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 25 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 25 G C 0.305 175.168 174.900 -0.062 0.000 0.977 25 G CA 0.907 45.989 45.100 -0.030 0.000 0.659 25 G HN 0.629 nan 8.290 nan 0.000 0.533 26 K N 0.192 120.536 120.400 -0.093 0.000 2.375 26 K HA 0.528 4.847 4.320 -0.000 0.000 0.249 26 K C -0.437 175.902 176.600 -0.435 0.000 0.942 26 K CA -0.764 55.380 56.287 -0.239 0.000 0.806 26 K CB 2.035 34.398 32.500 -0.228 0.000 1.227 26 K HN 0.278 nan 8.250 nan 0.000 0.430 27 E N 1.721 121.607 120.200 -0.523 0.000 2.216 27 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 27 E C -1.153 175.028 176.600 -0.698 0.000 0.997 27 E CA -0.513 55.623 56.400 -0.440 0.000 0.817 27 E CB 0.972 30.576 29.700 -0.159 0.000 1.096 27 E HN 0.334 nan 8.360 nan 0.000 0.393 28 Y N 1.334 121.670 120.300 0.061 0.000 2.581 28 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 28 Y C -0.541 175.621 175.900 0.438 0.000 1.036 28 Y CA -1.050 57.146 58.100 0.160 0.000 1.042 28 Y CB 1.453 39.849 38.460 -0.106 0.000 1.289 28 Y HN 0.524 nan 8.280 nan 0.000 0.471 29 W N -0.076 121.579 121.300 0.593 0.000 3.031 29 W HA 0.773 5.433 4.660 0.000 0.000 0.337 29 W C -1.875 174.705 176.519 0.102 0.000 1.187 29 W CA -1.096 56.484 57.345 0.391 0.000 1.166 29 W CB 1.615 31.198 29.460 0.204 0.000 1.437 29 W HN 0.602 nan 8.180 nan 0.000 0.551 30 T N 0.043 114.680 114.554 0.137 0.000 2.916 30 T HA 0.371 4.721 4.350 -0.000 0.000 0.305 30 T C -0.603 174.277 174.700 0.300 0.000 1.119 30 T CA -0.272 61.658 62.100 -0.284 0.000 1.008 30 T CB 1.877 70.230 68.868 -0.858 0.000 1.129 30 T HN 0.391 nan 8.240 nan 0.000 0.480 31 S N 2.073 117.945 115.700 0.286 0.000 2.593 31 S HA 0.241 4.711 4.470 -0.000 0.000 0.236 31 S C 0.360 175.141 174.600 0.302 0.000 0.991 31 S CA -0.478 57.967 58.200 0.408 0.000 0.963 31 S CB 0.072 63.533 63.200 0.436 0.000 0.865 31 S HN 0.459 nan 8.310 nan 0.000 0.488 32 R N 1.032 121.619 120.500 0.145 0.000 2.288 32 R HA 0.084 4.424 4.340 -0.000 0.000 0.330 32 R C 0.146 176.577 176.300 0.219 0.000 1.069 32 R CA -0.238 55.933 56.100 0.119 0.000 0.941 32 R CB -0.130 30.176 30.300 0.009 0.000 0.998 32 R HN 0.368 nan 8.270 nan 0.000 0.452 33 W N 1.972 123.244 121.300 -0.047 0.000 2.425 33 W HA -0.062 4.598 4.660 -0.001 0.000 0.277 33 W C 1.405 177.849 176.519 -0.124 0.000 1.231 33 W CA 0.228 57.513 57.345 -0.100 0.000 1.248 33 W CB -0.402 29.010 29.460 -0.080 0.000 1.117 33 W HN 0.523 nan 8.180 nan 0.000 0.568 34 N N 0.114 118.897 118.700 0.138 0.000 2.205 34 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 34 N C 1.717 177.225 175.510 -0.002 0.000 1.015 34 N CA 1.230 54.310 53.050 0.049 0.000 0.862 34 N CB -0.783 37.728 38.487 0.040 0.000 0.986 34 N HN 0.213 nan 8.380 nan 0.000 0.429 35 L N 0.870 122.093 121.223 0.000 0.000 2.478 35 L HA -0.037 4.303 4.340 -0.000 0.000 0.223 35 L C 2.199 178.996 176.870 -0.121 0.000 1.140 35 L CA 0.351 55.203 54.840 0.019 0.000 0.842 35 L CB -0.122 41.980 42.059 0.072 0.000 0.953 35 L HN 0.180 nan 8.230 nan 0.000 0.452 36 Q N 0.462 120.047 119.800 -0.358 0.000 1.993 36 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 36 Q C -0.491 175.271 176.000 -0.397 0.000 0.984 36 Q CA 1.668 57.007 55.803 -0.773 0.000 0.837 36 Q CB -1.032 27.102 28.738 -1.006 0.000 0.902 36 Q HN 0.421 nan 8.270 nan 0.000 0.423 37 P HA -0.144 nan 4.420 nan 0.000 0.217 37 P C 1.347 178.589 177.300 -0.096 0.000 1.151 37 P CA 1.191 64.204 63.100 -0.145 0.000 0.828 37 P CB -0.063 31.560 31.700 -0.128 0.000 0.788 38 L N -1.026 120.132 121.223 -0.109 0.000 2.017 38 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 38 L C 2.875 179.755 176.870 0.016 0.000 1.073 38 L CA 1.334 56.066 54.840 -0.181 0.000 0.745 38 L CB -1.066 40.842 42.059 -0.252 0.000 0.894 38 L HN -0.106 nan 8.230 nan 0.000 0.432 39 L N -0.788 120.565 121.223 0.217 0.000 2.056 39 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 39 L C 2.754 179.809 176.870 0.308 0.000 1.078 39 L CA 1.163 56.245 54.840 0.403 0.000 0.749 39 L CB -0.492 41.882 42.059 0.524 0.000 0.901 39 L HN 0.364 nan 8.230 nan 0.000 0.433 40 Q N -0.249 119.693 119.800 0.238 0.000 2.084 40 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 40 Q C 2.310 178.385 176.000 0.125 0.000 0.978 40 Q CA 1.868 57.800 55.803 0.215 0.000 0.844 40 Q CB 0.107 28.954 28.738 0.183 0.000 0.898 40 Q HN 0.419 nan 8.270 nan 0.000 0.426 41 S N 0.513 116.251 115.700 0.063 0.000 2.370 41 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 41 S C 1.966 176.604 174.600 0.064 0.000 1.033 41 S CA 1.085 59.302 58.200 0.028 0.000 1.011 41 S CB -0.353 62.824 63.200 -0.037 0.000 0.852 41 S HN 0.573 nan 8.310 nan 0.000 0.457 42 A N 1.212 124.103 122.820 0.118 0.000 1.908 42 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 42 A C 2.116 179.788 177.584 0.147 0.000 1.181 42 A CA 1.849 54.001 52.037 0.191 0.000 0.627 42 A CB -0.736 18.512 19.000 0.414 0.000 0.818 42 A HN 0.595 nan 8.150 nan 0.000 0.445 43 Q N -0.168 119.723 119.800 0.151 0.000 2.050 43 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 43 Q C 1.966 178.020 176.000 0.090 0.000 0.980 43 Q CA 1.937 57.812 55.803 0.119 0.000 0.840 43 Q CB -0.335 28.486 28.738 0.139 0.000 0.898 43 Q HN 0.741 nan 8.270 nan 0.000 0.424 44 L N -0.966 120.307 121.223 0.084 0.000 2.395 44 L HA 0.099 4.439 4.340 -0.000 0.000 0.218 44 L C 1.818 178.718 176.870 0.049 0.000 1.130 44 L CA 1.636 56.513 54.840 0.062 0.000 0.826 44 L CB -0.564 41.528 42.059 0.054 0.000 0.941 44 L HN 0.151 nan 8.230 nan 0.000 0.451 45 T N -4.468 110.117 114.554 0.052 0.000 3.069 45 T HA 0.448 4.797 4.350 -0.000 0.000 0.252 45 T C 1.397 176.125 174.700 0.047 0.000 1.053 45 T CA 0.157 62.283 62.100 0.042 0.000 0.964 45 T CB -0.051 68.839 68.868 0.036 0.000 1.005 45 T HN 0.663 nan 8.240 nan 0.000 0.532 46 G N 2.148 110.981 108.800 0.055 0.000 2.198 46 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.260 46 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.260 46 G C 0.033 174.965 174.900 0.053 0.000 1.025 46 G CA 0.252 45.382 45.100 0.049 0.000 0.769 46 G HN 0.591 nan 8.290 nan 0.000 0.507 47 M N 0.422 120.069 119.600 0.078 0.000 2.245 47 M HA 0.254 4.734 4.480 -0.000 0.000 0.330 47 M C 0.821 177.159 176.300 0.064 0.000 1.098 47 M CA 0.592 55.947 55.300 0.091 0.000 1.172 47 M CB 0.418 33.121 32.600 0.170 0.000 1.467 47 M HN 0.109 nan 8.290 nan 0.000 0.454 48 T N 2.655 117.233 114.554 0.039 0.000 2.749 48 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 48 T C -0.319 174.350 174.700 -0.051 0.000 0.936 48 T CA -0.733 61.362 62.100 -0.008 0.000 1.060 48 T CB 0.316 69.174 68.868 -0.017 0.000 0.904 48 T HN 0.528 nan 8.240 nan 0.000 0.500 49 V N 1.792 121.638 119.914 -0.114 0.000 2.667 49 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 49 V C -0.172 175.758 176.094 -0.274 0.000 1.048 49 V CA -0.666 61.475 62.300 -0.266 0.000 0.928 49 V CB 1.951 33.579 31.823 -0.325 0.000 1.004 49 V HN 0.754 nan 8.190 nan 0.000 0.444 50 T N 6.549 120.903 114.554 -0.332 0.000 2.842 50 T HA 0.545 4.895 4.350 -0.000 0.000 0.308 50 T C -0.230 174.245 174.700 -0.375 0.000 1.041 50 T CA -0.228 61.697 62.100 -0.291 0.000 0.964 50 T CB 0.597 69.339 68.868 -0.209 0.000 0.972 50 T HN 0.580 nan 8.240 nan 0.000 0.460 51 I N 3.773 124.056 120.570 -0.478 0.000 2.529 51 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 51 I C 0.570 176.417 176.117 -0.450 0.000 1.082 51 I CA -0.222 60.692 61.300 -0.643 0.000 1.406 51 I CB 0.375 37.702 38.000 -1.123 0.000 1.405 51 I HN 0.507 nan 8.210 nan 0.000 0.548 52 K N 3.621 123.837 120.400 -0.307 0.000 2.422 52 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 52 K C -0.829 175.700 176.600 -0.118 0.000 0.933 52 K CA -0.597 55.577 56.287 -0.188 0.000 0.798 52 K CB 2.629 35.054 32.500 -0.126 0.000 1.238 52 K HN 0.596 nan 8.250 nan 0.000 0.428 53 S N -0.305 115.337 115.700 -0.096 0.000 2.588 53 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 53 S C 0.624 175.202 174.600 -0.037 0.000 1.157 53 S CA -0.358 57.812 58.200 -0.050 0.000 0.824 53 S CB 1.289 64.463 63.200 -0.042 0.000 1.126 53 S HN 0.673 nan 8.310 nan 0.000 0.464 54 S N 1.063 116.751 115.700 -0.020 0.000 2.399 54 S HA 0.052 4.521 4.470 -0.000 0.000 0.231 54 S C 0.740 175.334 174.600 -0.010 0.000 1.022 54 S CA 1.326 59.518 58.200 -0.013 0.000 0.983 54 S CB -0.832 62.365 63.200 -0.006 0.000 0.803 54 S HN 1.266 nan 8.310 nan 0.000 0.480 55 T N -0.912 113.639 114.554 -0.004 0.000 2.928 55 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 55 T C -0.750 173.957 174.700 0.011 0.000 1.000 55 T CA -0.867 61.236 62.100 0.006 0.000 0.989 55 T CB 0.928 69.807 68.868 0.018 0.000 1.005 55 T HN 0.205 nan 8.240 nan 0.000 0.442 56 c N 4.406 123.013 118.600 0.011 0.000 2.330 56 c HA 0.899 5.469 4.570 -0.000 0.000 0.344 56 c C 0.078 174.215 174.090 0.078 0.000 1.273 56 c CA -0.334 56.013 56.329 0.031 0.000 1.879 56 c CB -0.361 42.146 42.510 -0.006 0.000 2.376 56 c HN 1.070 nan 8.230 nan 0.000 0.534 57 E N 1.286 121.577 120.200 0.151 0.000 2.396 57 E HA 0.246 4.596 4.350 -0.000 0.000 0.280 57 E C -1.354 175.338 176.600 0.154 0.000 1.065 57 E CA -0.439 56.038 56.400 0.128 0.000 0.831 57 E CB 0.758 30.509 29.700 0.085 0.000 1.272 57 E HN 0.403 nan 8.360 nan 0.000 0.443 58 S N -0.353 115.366 115.700 0.032 0.000 2.573 58 S HA 0.412 4.881 4.470 -0.000 0.000 0.277 58 S C 1.213 175.785 174.600 -0.046 0.000 1.346 58 S CA 1.080 59.207 58.200 -0.121 0.000 1.034 58 S CB 0.260 63.397 63.200 -0.104 0.000 0.879 58 S HN 1.069 nan 8.310 nan 0.000 0.528 59 G N 1.632 110.361 108.800 -0.118 0.000 2.180 59 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.263 59 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.263 59 G C 0.226 175.329 174.900 0.340 0.000 0.989 59 G CA 0.585 45.761 45.100 0.126 0.000 0.692 59 G HN 1.146 nan 8.290 nan 0.000 0.526 60 S N -0.476 115.375 115.700 0.252 0.000 2.632 60 S HA 0.734 5.203 4.470 -0.000 0.000 0.271 60 S C 0.860 175.352 174.600 -0.179 0.000 1.260 60 S CA 0.228 58.550 58.200 0.202 0.000 1.010 60 S CB 1.914 65.204 63.200 0.151 0.000 0.965 60 S HN 1.563 nan 8.310 nan 0.000 0.534 61 G N 0.511 108.949 108.800 -0.602 0.000 2.539 61 G HA2 0.549 4.509 3.960 -0.000 0.000 0.258 61 G HA3 0.549 4.509 3.960 -0.000 0.000 0.258 61 G C -0.719 173.879 174.900 -0.504 0.000 1.202 61 G CA -0.770 43.425 45.100 -1.509 0.000 0.851 61 G HN 1.011 nan 8.290 nan 0.000 0.556 62 F N -1.958 117.664 119.950 -0.546 0.000 2.645 62 F HA 0.748 5.275 4.527 -0.001 0.000 0.310 62 F C 0.031 175.715 175.800 -0.193 0.000 1.102 62 F CA -1.210 56.619 58.000 -0.286 0.000 0.952 62 F CB 1.956 40.810 39.000 -0.243 0.000 1.326 62 F HN 0.663 nan 8.300 nan 0.000 0.456 63 A N 0.831 123.600 122.820 -0.084 0.000 2.596 63 A HA 0.392 4.711 4.320 -0.000 0.000 0.276 63 A C -0.570 177.041 177.584 0.046 0.000 0.962 63 A CA -0.044 51.926 52.037 -0.110 0.000 1.010 63 A CB -0.242 18.694 19.000 -0.107 0.000 1.220 63 A HN 0.807 nan 8.150 nan 0.000 0.549 64 E N 0.120 120.407 120.200 0.146 0.000 2.246 64 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 64 E C -1.942 174.699 176.600 0.068 0.000 0.880 64 E CA -0.514 55.934 56.400 0.081 0.000 0.762 64 E CB 2.361 32.072 29.700 0.017 0.000 1.180 64 E HN 0.381 nan 8.360 nan 0.000 0.416 65 V N 3.954 123.867 119.914 -0.003 0.000 2.924 65 V HA 0.339 4.459 4.120 -0.000 0.000 0.300 65 V C -1.634 174.241 176.094 -0.365 0.000 1.227 65 V CA -0.470 61.692 62.300 -0.230 0.000 0.954 65 V CB 1.957 33.629 31.823 -0.252 0.000 1.055 65 V HN 0.851 nan 8.190 nan 0.000 0.429 66 Q N 4.045 123.602 119.800 -0.405 0.000 2.222 66 Q HA 0.664 5.004 4.340 -0.000 0.000 0.252 66 Q C -1.875 173.806 176.000 -0.532 0.000 0.926 66 Q CA -0.570 55.059 55.803 -0.289 0.000 0.899 66 Q CB 1.736 30.389 28.738 -0.141 0.000 1.250 66 Q HN 0.711 nan 8.270 nan 0.000 0.441 67 F N 2.182 122.128 119.950 -0.007 0.000 2.493 67 F HA 0.460 4.987 4.527 -0.001 0.000 0.329 67 F C -0.495 175.302 175.800 -0.006 0.000 1.126 67 F CA -0.727 57.272 58.000 -0.003 0.000 0.937 67 F CB 1.866 40.871 39.000 0.008 0.000 1.146 67 F HN 0.522 nan 8.300 nan 0.000 0.442 68 N N 1.295 120.072 118.700 0.129 0.000 2.225 68 N HA 0.323 5.063 4.740 -0.000 0.000 0.298 68 N C 0.332 175.888 175.510 0.077 0.000 1.076 68 N CA -0.709 52.389 53.050 0.080 0.000 0.792 68 N CB 1.276 39.781 38.487 0.029 0.000 1.498 68 N HN 0.353 nan 8.380 nan 0.000 0.474 69 N N 0.509 119.245 118.700 0.060 0.000 2.166 69 N HA -0.056 4.683 4.740 -0.000 0.000 0.186 69 N C -0.651 174.880 175.510 0.035 0.000 1.019 69 N CA 1.376 54.454 53.050 0.047 0.000 0.856 69 N CB 0.033 38.540 38.487 0.034 0.000 0.993 69 N HN 0.649 nan 8.380 nan 0.000 0.426 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 54.009 54.000 0.016 0.000 0.868 70 D CB 0.000 40.807 40.800 0.012 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683