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 1sqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.694 174.600 0.156 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 2 L N 1.337 122.679 121.223 0.199 0.000 2.043 2 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 2 L C 2.031 179.050 176.870 0.249 0.000 1.075 2 L CA 1.653 56.672 54.840 0.297 0.000 0.752 2 L CB -0.540 41.668 42.059 0.249 0.000 0.891 2 L HN 0.815 nan 8.230 nan 0.000 0.432 3 L N -0.396 120.915 121.223 0.146 0.000 2.083 3 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 3 L C 2.528 179.467 176.870 0.116 0.000 1.083 3 L CA 1.548 56.452 54.840 0.107 0.000 0.752 3 L CB -0.502 41.595 42.059 0.062 0.000 0.899 3 L HN 0.365 nan 8.230 nan 0.000 0.433 4 E N -0.563 119.697 120.200 0.101 0.000 2.106 4 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 4 E C 1.987 178.760 176.600 0.288 0.000 0.984 4 E CA 1.008 57.479 56.400 0.118 0.000 0.806 4 E CB -0.115 29.499 29.700 -0.143 0.000 0.750 4 E HN 0.300 nan 8.360 nan 0.000 0.458 5 F N 1.391 121.437 119.950 0.160 0.000 2.134 5 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 5 F C 2.109 177.976 175.800 0.113 0.000 1.097 5 F CA 1.695 59.799 58.000 0.174 0.000 1.264 5 F CB -0.850 38.280 39.000 0.216 0.000 1.001 5 F HN -0.046 nan 8.300 nan 0.000 0.479 6 G N 0.024 108.862 108.800 0.065 0.000 2.418 6 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 6 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 6 G C 1.800 176.688 174.900 -0.020 0.000 1.158 6 G CA 0.911 45.972 45.100 -0.065 0.000 0.771 6 G HN 0.433 nan 8.290 nan 0.000 0.545 7 K N -0.330 120.111 120.400 0.067 0.000 2.057 7 K HA 0.052 4.371 4.320 -0.000 0.000 0.206 7 K C 2.428 179.095 176.600 0.111 0.000 1.050 7 K CA 1.145 57.487 56.287 0.091 0.000 0.935 7 K CB -0.249 32.329 32.500 0.130 0.000 0.715 7 K HN 0.331 nan 8.250 nan 0.000 0.439 8 M N 0.807 120.492 119.600 0.142 0.000 2.117 8 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 8 M C 1.884 178.187 176.300 0.005 0.000 1.065 8 M CA 1.556 56.918 55.300 0.103 0.000 1.114 8 M CB -0.076 32.570 32.600 0.077 0.000 1.361 8 M HN 0.197 nan 8.290 nan 0.000 0.408 9 I N 0.077 120.585 120.570 -0.103 0.000 2.163 9 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 9 I C 2.308 178.376 176.117 -0.082 0.000 1.085 9 I CA 0.957 62.153 61.300 -0.174 0.000 1.347 9 I CB -0.517 37.245 38.000 -0.398 0.000 1.044 9 I HN 0.364 nan 8.210 nan 0.000 0.408 10 L N 0.977 122.174 121.223 -0.044 0.000 2.017 10 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 10 L C 2.362 179.237 176.870 0.009 0.000 1.073 10 L CA 1.896 56.730 54.840 -0.011 0.000 0.745 10 L CB -0.680 41.380 42.059 0.001 0.000 0.894 10 L HN 0.209 nan 8.230 nan 0.000 0.432 11 E N -0.756 119.464 120.200 0.033 0.000 2.085 11 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 11 E C 2.025 178.646 176.600 0.035 0.000 0.994 11 E CA 1.345 57.774 56.400 0.049 0.000 0.801 11 E CB -0.104 29.654 29.700 0.096 0.000 0.743 11 E HN 0.537 nan 8.360 nan 0.000 0.453 12 E N -0.248 119.967 120.200 0.025 0.000 2.051 12 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 12 E C 2.296 178.905 176.600 0.015 0.000 0.979 12 E CA 1.771 58.183 56.400 0.020 0.000 0.803 12 E CB -0.076 29.632 29.700 0.014 0.000 0.761 12 E HN 0.385 nan 8.360 nan 0.000 0.451 13 T N -2.753 111.805 114.554 0.006 0.000 3.015 13 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 13 T C 1.026 175.716 174.700 -0.015 0.000 1.057 13 T CA 0.613 62.716 62.100 0.005 0.000 1.066 13 T CB 0.661 69.544 68.868 0.025 0.000 0.959 13 T HN 0.294 nan 8.240 nan 0.000 0.488 17 L N 2.442 123.643 121.223 -0.037 0.000 2.410 17 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 17 L C 1.627 178.505 176.870 0.013 0.000 1.152 17 L CA 0.085 54.918 54.840 -0.012 0.000 0.855 17 L CB 0.914 42.964 42.059 -0.014 0.000 1.129 17 L HN 0.976 nan 8.230 nan 0.000 0.463 18 A N 5.388 128.219 122.820 0.018 0.000 1.917 18 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 18 A C 1.000 178.618 177.584 0.057 0.000 1.182 18 A CA 1.229 53.286 52.037 0.034 0.000 0.633 18 A CB -0.403 18.560 19.000 -0.061 0.000 0.819 18 A HN 0.617 nan 8.150 nan 0.000 0.448 19 I N 0.341 120.934 120.570 0.038 0.000 2.339 19 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 19 I C -1.752 174.377 176.117 0.019 0.000 0.994 19 I CA -1.707 59.619 61.300 0.042 0.000 1.191 19 I CB 2.141 40.170 38.000 0.047 0.000 1.343 19 I HN 0.120 nan 8.210 nan 0.000 0.458 20 P HA 0.162 nan 4.420 nan 0.000 0.268 20 P C 0.843 178.152 177.300 0.016 0.000 1.329 20 P CA 0.108 63.224 63.100 0.025 0.000 0.899 20 P CB 0.708 32.420 31.700 0.021 0.000 1.378 21 S N -0.498 115.171 115.700 -0.052 0.000 2.402 21 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 21 S C 0.716 175.121 174.600 -0.326 0.000 1.021 21 S CA 1.126 59.210 58.200 -0.194 0.000 0.974 21 S CB -0.560 62.372 63.200 -0.446 0.000 0.800 21 S HN 0.293 nan 8.310 nan 0.000 0.484 22 Y N -0.021 120.260 120.300 -0.032 0.000 2.626 22 Y HA 0.251 4.800 4.550 -0.002 0.000 0.248 22 Y C 1.908 177.831 175.900 0.038 0.000 1.147 22 Y CA -0.275 57.762 58.100 -0.104 0.000 1.219 22 Y CB 0.120 38.309 38.460 -0.452 0.000 1.279 22 Y HN 0.229 nan 8.280 nan 0.000 0.541 23 S N -1.148 114.665 115.700 0.189 0.000 2.501 23 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 23 S C 1.161 175.885 174.600 0.208 0.000 0.997 23 S CA 0.596 58.913 58.200 0.194 0.000 0.919 23 S CB -0.140 63.143 63.200 0.139 0.000 0.778 23 S HN 0.227 nan 8.310 nan 0.000 0.523 24 S N -0.565 115.258 115.700 0.204 0.000 3.025 24 S HA 0.335 4.805 4.470 -0.000 0.000 0.251 24 S C -0.692 174.043 174.600 0.224 0.000 0.954 24 S CA -0.756 57.557 58.200 0.190 0.000 1.092 24 S CB -0.691 62.576 63.200 0.112 0.000 1.079 24 S HN 0.400 nan 8.310 nan 0.000 0.543 25 Y N 2.851 123.222 120.300 0.118 0.000 2.327 25 Y HA 0.539 5.089 4.550 0.000 0.000 0.336 25 Y C 1.117 177.054 175.900 0.061 0.000 1.035 25 Y CA 1.204 59.346 58.100 0.069 0.000 1.165 25 Y CB 0.470 38.940 38.460 0.017 0.000 1.181 25 Y HN 0.705 nan 8.280 nan 0.000 0.494 26 G N 3.278 111.953 108.800 -0.210 0.000 2.574 26 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.282 26 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.282 26 G C 0.811 175.707 174.900 -0.007 0.000 1.257 26 G CA 0.046 44.940 45.100 -0.344 0.000 0.956 26 G HN 0.852 nan 8.290 nan 0.000 0.560 27 c N -1.434 117.151 118.600 -0.025 0.000 2.590 27 c HA 0.385 4.955 4.570 -0.000 0.000 0.272 27 c C 2.019 175.942 174.090 -0.278 0.000 1.338 27 c CA 1.407 57.680 56.329 -0.094 0.000 1.746 27 c CB -1.026 41.368 42.510 -0.193 0.000 2.020 27 c HN 0.495 nan 8.230 nan 0.000 0.531 28 Y N -1.442 118.980 120.300 0.203 0.000 2.426 28 Y HA 0.260 4.810 4.550 -0.001 0.000 0.249 28 Y C 1.290 177.349 175.900 0.265 0.000 1.103 28 Y CA -0.368 57.871 58.100 0.232 0.000 1.256 28 Y CB -0.136 38.480 38.460 0.261 0.000 1.208 28 Y HN 0.092 nan 8.280 nan 0.000 0.519 29 c N 2.351 121.199 118.600 0.413 0.000 2.442 29 c HA 0.580 5.150 4.570 -0.000 0.000 0.362 29 c C 1.131 175.441 174.090 0.367 0.000 1.242 29 c CA -0.508 56.069 56.329 0.413 0.000 1.741 29 c CB -1.051 41.721 42.510 0.436 0.000 2.378 29 c HN 0.771 nan 8.230 nan 0.000 0.549 30 G N 5.266 114.290 108.800 0.374 0.000 2.675 30 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.196 30 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.196 30 G C -0.149 175.016 174.900 0.441 0.000 0.679 30 G CA 0.260 45.583 45.100 0.372 0.000 0.886 30 G HN 1.584 nan 8.290 nan 0.000 0.320 31 W N 0.347 121.743 121.300 0.161 0.000 3.126 31 W HA 0.161 4.820 4.660 -0.001 0.000 0.450 31 W C 0.401 176.967 176.519 0.078 0.000 1.830 31 W CA 1.424 58.837 57.345 0.113 0.000 0.470 31 W CB -0.910 28.609 29.460 0.098 0.000 2.862 31 W HN 2.559 nan 8.180 nan 0.000 0.440 32 G N 2.500 111.328 108.800 0.047 0.000 2.387 32 G HA2 0.552 4.512 3.960 -0.000 0.000 0.309 32 G HA3 0.552 4.512 3.960 -0.000 0.000 0.309 32 G C -0.146 174.697 174.900 -0.095 0.000 1.641 32 G CA -0.221 44.854 45.100 -0.041 0.000 0.904 32 G HN 1.149 nan 8.290 nan 0.000 0.661 33 G N 0.121 108.836 108.800 -0.142 0.000 4.000 33 G HA2 0.518 4.477 3.960 -0.000 0.000 0.260 33 G HA3 0.518 4.477 3.960 -0.000 0.000 0.260 33 G C 0.137 175.099 174.900 0.104 0.000 1.047 33 G CA 0.143 45.269 45.100 0.043 0.000 0.860 33 G HN 0.870 nan 8.290 nan 0.000 0.464 34 K N -0.701 119.647 120.400 -0.087 0.000 2.509 34 K HA 0.837 5.157 4.320 -0.000 0.000 0.266 34 K C 0.065 176.648 176.600 -0.027 0.000 0.987 34 K CA -0.602 55.716 56.287 0.052 0.000 0.868 34 K CB 2.220 34.746 32.500 0.044 0.000 1.421 34 K HN 1.007 nan 8.250 nan 0.000 0.444 35 G N 0.058 108.931 108.800 0.123 0.000 2.663 35 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 35 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 35 G C -1.067 173.951 174.900 0.196 0.000 1.288 35 G CA -0.778 44.384 45.100 0.104 0.000 0.836 35 G HN 0.600 nan 8.290 nan 0.000 0.584 36 T N 3.481 118.086 114.554 0.086 0.000 2.749 36 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 36 T C -1.937 172.782 174.700 0.032 0.000 0.936 36 T CA -0.357 61.754 62.100 0.018 0.000 1.060 36 T CB 1.256 70.105 68.868 -0.032 0.000 0.904 36 T HN 0.502 nan 8.240 nan 0.000 0.500 37 P HA 0.048 nan 4.420 nan 0.000 0.263 37 P C 0.772 177.996 177.300 -0.128 0.000 1.175 37 P CA -0.243 62.875 63.100 0.031 0.000 0.761 37 P CB 0.600 32.255 31.700 -0.075 0.000 0.794 38 K N 1.765 121.994 120.400 -0.286 0.000 2.155 38 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 38 K C 0.674 177.037 176.600 -0.395 0.000 1.052 38 K CA 1.480 57.432 56.287 -0.557 0.000 0.948 38 K CB -0.476 31.190 32.500 -1.390 0.000 0.728 38 K HN 0.689 nan 8.250 nan 0.000 0.448 39 D N -3.386 116.882 120.400 -0.220 0.000 2.865 39 D HA 0.223 4.863 4.640 -0.000 0.000 0.343 39 D C 0.497 176.807 176.300 0.016 0.000 1.372 39 D CA -0.036 53.931 54.000 -0.055 0.000 0.862 39 D CB 0.035 40.857 40.800 0.036 0.000 1.425 39 D HN -0.163 nan 8.370 nan 0.000 0.501 40 A N -0.306 122.548 122.820 0.057 0.000 1.933 40 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 40 A C 1.946 179.598 177.584 0.112 0.000 1.175 40 A CA 2.581 54.657 52.037 0.066 0.000 0.628 40 A CB -1.296 17.746 19.000 0.069 0.000 0.814 40 A HN 0.600 nan 8.150 nan 0.000 0.444 41 T N -0.251 114.399 114.554 0.159 0.000 2.708 41 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 41 T C 1.742 176.591 174.700 0.249 0.000 1.037 41 T CA 1.664 63.892 62.100 0.213 0.000 1.146 41 T CB -0.397 68.490 68.868 0.032 0.000 0.865 41 T HN 0.540 nan 8.240 nan 0.000 0.435 42 D N 0.703 121.247 120.400 0.240 0.000 2.178 42 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 42 D C 2.337 178.770 176.300 0.221 0.000 0.980 42 D CA 0.871 55.039 54.000 0.280 0.000 0.842 42 D CB -0.067 40.831 40.800 0.163 0.000 0.948 42 D HN 0.266 nan 8.370 nan 0.000 0.472 43 R N -0.536 120.033 120.500 0.116 0.000 2.115 43 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 43 R C 2.545 178.902 176.300 0.096 0.000 1.111 43 R CA 0.959 57.099 56.100 0.066 0.000 0.976 43 R CB -0.464 29.832 30.300 -0.006 0.000 0.870 43 R HN 0.299 nan 8.270 nan 0.000 0.445 44 c N -0.199 118.447 118.600 0.078 0.000 2.413 44 c HA -0.160 4.410 4.570 -0.000 0.000 0.276 44 c C 2.897 176.981 174.090 -0.011 0.000 1.248 44 c CA 0.356 56.654 56.329 -0.052 0.000 1.742 44 c CB -0.843 41.538 42.510 -0.215 0.000 2.017 44 c HN 0.612 nan 8.230 nan 0.000 0.481 45 c N -0.200 118.507 118.600 0.180 0.000 2.440 45 c HA -0.082 4.488 4.570 -0.000 0.000 0.278 45 c C 2.403 176.605 174.090 0.187 0.000 1.295 45 c CA 0.666 57.152 56.329 0.261 0.000 1.738 45 c CB -1.673 41.093 42.510 0.428 0.000 1.987 45 c HN 0.670 nan 8.230 nan 0.000 0.492 46 F N 1.912 121.837 119.950 -0.042 0.000 2.069 46 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 46 F C 2.250 177.928 175.800 -0.204 0.000 1.113 46 F CA 1.932 59.729 58.000 -0.339 0.000 1.214 46 F CB -0.532 38.100 39.000 -0.614 0.000 0.978 46 F HN 0.030 nan 8.300 nan 0.000 0.474 47 V N 0.359 120.231 119.914 -0.070 0.000 2.407 47 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 47 V C 2.562 178.529 176.094 -0.212 0.000 1.055 47 V CA 2.308 64.519 62.300 -0.149 0.000 1.049 47 V CB -1.087 30.716 31.823 -0.034 0.000 0.662 47 V HN 0.545 nan 8.190 nan 0.000 0.455 48 H N 0.090 118.991 119.070 -0.281 0.000 2.353 48 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 48 H C 2.077 177.125 175.328 -0.467 0.000 1.090 48 H CA 1.863 57.671 56.048 -0.400 0.000 1.327 48 H CB 0.132 29.659 29.762 -0.391 0.000 1.383 48 H HN 0.414 nan 8.280 nan 0.000 0.508 49 D N 0.079 120.269 120.400 -0.349 0.000 2.117 49 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 49 D C 2.509 178.611 176.300 -0.330 0.000 0.987 49 D CA 0.980 54.790 54.000 -0.317 0.000 0.829 49 D CB -0.711 40.004 40.800 -0.142 0.000 0.961 49 D HN 0.366 nan 8.370 nan 0.000 0.460 50 c N 0.225 118.567 118.600 -0.430 0.000 2.429 50 c HA -0.128 4.442 4.570 -0.000 0.000 0.277 50 c C 3.035 176.985 174.090 -0.233 0.000 1.262 50 c CA 0.067 56.182 56.329 -0.356 0.000 1.733 50 c CB -0.963 41.290 42.510 -0.428 0.000 2.010 50 c HN 0.482 nan 8.230 nan 0.000 0.483 51 c N -0.208 118.237 118.600 -0.259 0.000 2.432 51 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 51 c C 2.651 176.692 174.090 -0.081 0.000 1.249 51 c CA 0.993 57.209 56.329 -0.188 0.000 1.725 51 c CB -1.469 40.898 42.510 -0.238 0.000 2.028 51 c HN 0.652 nan 8.230 nan 0.000 0.477 52 Y N 1.132 121.228 120.300 -0.341 0.000 2.242 52 Y HA 0.045 4.594 4.550 -0.002 0.000 0.291 52 Y C 2.700 178.485 175.900 -0.191 0.000 1.137 52 Y CA 1.276 59.208 58.100 -0.281 0.000 1.181 52 Y CB -1.510 36.758 38.460 -0.319 0.000 0.989 52 Y HN 0.429 nan 8.280 nan 0.000 0.527 53 G N -0.452 108.334 108.800 -0.025 0.000 2.470 53 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 53 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 53 G C 1.583 176.447 174.900 -0.061 0.000 1.121 53 G CA 0.732 45.798 45.100 -0.057 0.000 0.766 53 G HN 0.437 nan 8.290 nan 0.000 0.553 54 N N 0.052 118.713 118.700 -0.064 0.000 2.515 54 N HA 0.042 4.782 4.740 -0.000 0.000 0.185 54 N C 0.399 175.876 175.510 -0.055 0.000 1.109 54 N CA 0.028 53.043 53.050 -0.060 0.000 0.903 54 N CB -0.034 38.414 38.487 -0.064 0.000 0.969 54 N HN 0.236 nan 8.380 nan 0.000 0.450 55 L N 2.554 123.741 121.223 -0.060 0.000 2.825 55 L HA 0.446 4.786 4.340 -0.000 0.000 0.236 55 L C -2.251 174.574 176.870 -0.076 0.000 1.301 55 L CA -1.661 53.136 54.840 -0.072 0.000 0.977 55 L CB 0.918 42.920 42.059 -0.095 0.000 1.300 55 L HN -0.084 nan 8.230 nan 0.000 0.486 68 P HA -0.113 nan 4.420 nan 0.000 0.219 68 P C 1.422 178.581 177.300 -0.235 0.000 1.146 68 P CA 1.072 63.877 63.100 -0.491 0.000 0.808 68 P CB 0.509 31.347 31.700 -1.436 0.000 0.779 69 K N -0.546 119.777 120.400 -0.128 0.000 2.217 69 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 69 K C 1.944 178.564 176.600 0.033 0.000 1.051 69 K CA 1.640 57.942 56.287 0.025 0.000 0.952 69 K CB -0.606 31.932 32.500 0.064 0.000 0.736 69 K HN 0.289 nan 8.250 nan 0.000 0.453 70 S N -0.803 114.895 115.700 -0.004 0.000 2.575 70 S HA 0.054 4.524 4.470 -0.000 0.000 0.230 70 S C 0.472 175.065 174.600 -0.011 0.000 1.062 70 S CA -0.418 57.784 58.200 0.002 0.000 0.913 70 S CB 0.198 63.399 63.200 0.002 0.000 0.837 70 S HN 0.022 nan 8.310 nan 0.000 0.487 71 D N 2.611 123.001 120.400 -0.018 0.000 2.390 71 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 71 D C -0.272 176.022 176.300 -0.009 0.000 1.144 71 D CA 0.137 54.132 54.000 -0.007 0.000 0.880 71 D CB 0.648 41.445 40.800 -0.004 0.000 1.182 71 D HN 0.273 nan 8.370 nan 0.000 0.451 72 R N 2.895 123.376 120.500 -0.031 0.000 2.428 72 R HA 0.379 4.719 4.340 -0.000 0.000 0.294 72 R C -0.555 175.727 176.300 -0.030 0.000 1.000 72 R CA -0.736 55.295 56.100 -0.114 0.000 0.960 72 R CB 1.066 31.311 30.300 -0.091 0.000 1.076 72 R HN 0.471 nan 8.270 nan 0.000 0.475 73 Y N -0.964 119.382 120.300 0.077 0.000 2.630 73 Y HA 0.608 5.160 4.550 0.003 0.000 0.337 73 Y C -0.703 175.270 175.900 0.123 0.000 1.051 73 Y CA -1.516 56.635 58.100 0.085 0.000 1.121 73 Y CB 1.038 39.550 38.460 0.086 0.000 1.299 73 Y HN 0.074 nan 8.280 nan 0.000 0.498 74 K N 1.515 122.137 120.400 0.370 0.000 2.259 74 K HA 0.430 4.750 4.320 -0.000 0.000 0.252 74 K C -1.596 175.229 176.600 0.376 0.000 0.936 74 K CA -0.687 55.755 56.287 0.259 0.000 0.810 74 K CB 2.215 34.781 32.500 0.110 0.000 1.143 74 K HN 0.972 nan 8.250 nan 0.000 0.427 75 Y N -1.099 119.309 120.300 0.180 0.000 2.597 75 Y HA 0.597 5.149 4.550 0.003 0.000 0.340 75 Y C -0.850 175.102 175.900 0.088 0.000 1.097 75 Y CA -1.228 56.951 58.100 0.132 0.000 1.037 75 Y CB 1.479 40.035 38.460 0.159 0.000 1.305 75 Y HN 0.547 nan 8.280 nan 0.000 0.463 76 K N 1.051 121.536 120.400 0.142 0.000 2.409 76 K HA 0.723 5.043 4.320 -0.000 0.000 0.252 76 K C -1.229 175.461 176.600 0.150 0.000 1.036 76 K CA -1.372 54.938 56.287 0.038 0.000 0.871 76 K CB 2.069 34.583 32.500 0.023 0.000 1.374 76 K HN 0.613 nan 8.250 nan 0.000 0.459 77 R N 0.936 121.488 120.500 0.086 0.000 2.437 77 R HA 0.360 4.700 4.340 -0.000 0.000 0.310 77 R C -1.126 175.208 176.300 0.057 0.000 0.955 77 R CA -0.864 55.292 56.100 0.094 0.000 0.851 77 R CB 1.804 32.153 30.300 0.082 0.000 1.161 77 R HN 0.455 nan 8.270 nan 0.000 0.446 78 V N 4.213 124.159 119.914 0.053 0.000 2.239 78 V HA 0.113 4.233 4.120 -0.000 0.000 0.267 78 V C -0.101 176.011 176.094 0.030 0.000 1.056 78 V CA -0.786 61.535 62.300 0.035 0.000 0.830 78 V CB 0.106 31.947 31.823 0.031 0.000 1.090 78 V HN 0.821 nan 8.190 nan 0.000 0.459 79 N N 4.118 122.835 118.700 0.027 0.000 2.681 79 N HA -0.189 4.551 4.740 -0.000 0.000 0.259 79 N C 1.146 176.672 175.510 0.027 0.000 1.066 79 N CA 1.547 54.611 53.050 0.023 0.000 0.717 79 N CB -0.906 37.591 38.487 0.018 0.000 0.885 79 N HN 1.166 nan 8.380 nan 0.000 0.547 80 G N -1.568 107.252 108.800 0.035 0.000 2.498 80 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.229 80 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.229 80 G C 0.402 175.329 174.900 0.044 0.000 1.156 80 G CA 0.396 45.518 45.100 0.038 0.000 0.680 80 G HN 1.346 nan 8.290 nan 0.000 0.512 81 A N 0.913 123.756 122.820 0.039 0.000 2.450 81 A HA 0.642 4.962 4.320 -0.000 0.000 0.255 81 A C 0.550 178.170 177.584 0.060 0.000 1.096 81 A CA -0.003 52.056 52.037 0.036 0.000 0.778 81 A CB 0.101 19.116 19.000 0.024 0.000 1.031 81 A HN 0.803 nan 8.150 nan 0.000 0.494 82 I N 2.540 123.141 120.570 0.052 0.000 2.496 82 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 82 I C -0.504 175.652 176.117 0.064 0.000 1.080 82 I CA 0.007 61.356 61.300 0.082 0.000 1.404 82 I CB 1.163 39.151 38.000 -0.020 0.000 1.403 82 I HN 0.271 nan 8.210 nan 0.000 0.539 83 V N 6.406 126.393 119.914 0.122 0.000 2.349 83 V HA 0.179 4.299 4.120 -0.000 0.000 0.284 83 V C -0.172 175.995 176.094 0.122 0.000 1.014 83 V CA -0.699 61.652 62.300 0.085 0.000 0.826 83 V CB 1.320 33.185 31.823 0.071 0.000 1.009 83 V HN 0.819 nan 8.190 nan 0.000 0.431 84 c N 4.840 123.477 118.600 0.061 0.000 2.627 84 c HA 0.242 4.811 4.570 -0.000 0.000 0.404 84 c C 1.010 175.143 174.090 0.072 0.000 1.340 84 c CA -0.407 55.960 56.329 0.064 0.000 1.758 84 c CB -1.033 41.446 42.510 -0.050 0.000 2.501 84 c HN 0.807 nan 8.230 nan 0.000 0.588 85 E N 1.713 121.980 120.200 0.112 0.000 2.318 85 E HA 0.221 4.570 4.350 -0.000 0.000 0.265 85 E C 0.088 176.728 176.600 0.066 0.000 1.069 85 E CA -0.457 55.991 56.400 0.080 0.000 0.893 85 E CB 1.002 30.752 29.700 0.084 0.000 1.076 85 E HN 0.565 nan 8.360 nan 0.000 0.414 89 T N -0.778 113.794 114.554 0.030 0.000 2.766 89 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 89 T C 1.537 176.243 174.700 0.009 0.000 1.024 89 T CA 0.966 63.075 62.100 0.016 0.000 1.018 89 T CB 1.198 70.074 68.868 0.013 0.000 1.002 89 T HN 0.507 nan 8.240 nan 0.000 0.532 90 S N -0.086 115.613 115.700 -0.002 0.000 2.370 90 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 90 S C 2.271 176.861 174.600 -0.017 0.000 1.033 90 S CA 1.204 59.398 58.200 -0.011 0.000 1.011 90 S CB -0.866 62.325 63.200 -0.015 0.000 0.852 90 S HN 0.827 nan 8.310 nan 0.000 0.457 91 c N 1.590 120.180 118.600 -0.017 0.000 2.432 91 c HA -0.071 4.499 4.570 -0.000 0.000 0.277 91 c C 2.645 176.728 174.090 -0.012 0.000 1.249 91 c CA 0.656 56.969 56.329 -0.027 0.000 1.725 91 c CB -1.268 41.225 42.510 -0.029 0.000 2.028 91 c HN 0.637 nan 8.230 nan 0.000 0.477 92 E N 0.780 120.994 120.200 0.023 0.000 2.077 92 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 92 E C 1.856 178.471 176.600 0.025 0.000 0.989 92 E CA 1.180 57.628 56.400 0.080 0.000 0.800 92 E CB -0.197 29.573 29.700 0.117 0.000 0.746 92 E HN 0.608 nan 8.360 nan 0.000 0.452 93 N N 0.819 119.516 118.700 -0.004 0.000 2.120 93 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 93 N C 1.715 177.171 175.510 -0.090 0.000 1.024 93 N CA 1.064 54.087 53.050 -0.044 0.000 0.852 93 N CB -0.230 38.241 38.487 -0.026 0.000 1.003 93 N HN 0.151 nan 8.380 nan 0.000 0.424 94 R N 0.465 120.923 120.500 -0.070 0.000 2.075 94 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 94 R C 2.319 178.560 176.300 -0.099 0.000 1.126 94 R CA 0.758 56.810 56.100 -0.079 0.000 0.963 94 R CB -0.320 29.942 30.300 -0.062 0.000 0.858 94 R HN 0.230 nan 8.270 nan 0.000 0.435 95 I N 0.135 120.647 120.570 -0.097 0.000 2.179 95 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 95 I C 2.788 178.768 176.117 -0.227 0.000 1.088 95 I CA 1.007 62.256 61.300 -0.085 0.000 1.357 95 I CB -0.413 37.574 38.000 -0.021 0.000 1.051 95 I HN 0.315 nan 8.210 nan 0.000 0.409 96 c N 1.219 119.518 118.600 -0.501 0.000 2.413 96 c HA -0.166 4.403 4.570 -0.000 0.000 0.276 96 c C 2.848 176.667 174.090 -0.453 0.000 1.248 96 c CA 1.208 56.973 56.329 -0.940 0.000 1.742 96 c CB -0.972 41.002 42.510 -0.894 0.000 2.017 96 c HN 0.447 nan 8.230 nan 0.000 0.481 97 E N -0.100 119.941 120.200 -0.266 0.000 2.110 97 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 97 E C 2.278 178.788 176.600 -0.149 0.000 0.988 97 E CA 1.545 57.840 56.400 -0.175 0.000 0.804 97 E CB -0.732 28.895 29.700 -0.122 0.000 0.745 97 E HN 0.769 nan 8.360 nan 0.000 0.458 98 c N 1.201 119.726 118.600 -0.125 0.000 2.432 98 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 98 c C 2.295 176.341 174.090 -0.073 0.000 1.249 98 c CA 0.689 56.963 56.329 -0.092 0.000 1.725 98 c CB -0.783 41.687 42.510 -0.068 0.000 2.028 98 c HN 0.391 nan 8.230 nan 0.000 0.477 99 D N 0.549 120.873 120.400 -0.126 0.000 2.117 99 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 99 D C 2.153 178.393 176.300 -0.099 0.000 0.982 99 D CA 1.068 54.945 54.000 -0.205 0.000 0.828 99 D CB -0.494 40.254 40.800 -0.087 0.000 0.967 99 D HN 0.530 nan 8.370 nan 0.000 0.464 100 K N 0.733 121.034 120.400 -0.165 0.000 2.032 100 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 100 K C 1.993 178.515 176.600 -0.130 0.000 1.048 100 K CA 1.519 57.710 56.287 -0.159 0.000 0.927 100 K CB -0.108 32.284 32.500 -0.181 0.000 0.712 100 K HN 0.045 nan 8.250 nan 0.000 0.441 101 A N 1.003 123.743 122.820 -0.134 0.000 1.902 101 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 101 A C 2.355 179.816 177.584 -0.204 0.000 1.181 101 A CA 1.938 53.892 52.037 -0.138 0.000 0.623 101 A CB -0.847 18.081 19.000 -0.120 0.000 0.818 101 A HN 0.529 nan 8.150 nan 0.000 0.443 102 A N -0.206 122.460 122.820 -0.255 0.000 1.898 102 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 102 A C 2.508 179.699 177.584 -0.656 0.000 1.181 102 A CA 2.042 53.767 52.037 -0.519 0.000 0.620 102 A CB -1.010 17.633 19.000 -0.594 0.000 0.819 102 A HN 1.051 nan 8.150 nan 0.000 0.442 103 A N -0.025 122.649 122.820 -0.244 0.000 1.902 103 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 103 A C 2.120 179.640 177.584 -0.106 0.000 1.181 103 A CA 1.549 53.519 52.037 -0.112 0.000 0.623 103 A CB -0.608 18.383 19.000 -0.016 0.000 0.818 103 A HN 0.499 nan 8.150 nan 0.000 0.443 104 I N -0.988 119.510 120.570 -0.119 0.000 2.226 104 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 104 I C 2.692 178.757 176.117 -0.087 0.000 1.100 104 I CA 1.209 62.462 61.300 -0.079 0.000 1.374 104 I CB -0.414 37.541 38.000 -0.075 0.000 1.057 104 I HN 0.561 nan 8.210 nan 0.000 0.413 105 c N 0.894 119.389 118.600 -0.175 0.000 2.429 105 c HA -0.206 4.364 4.570 -0.000 0.000 0.277 105 c C 2.799 176.852 174.090 -0.062 0.000 1.262 105 c CA 0.667 56.901 56.329 -0.159 0.000 1.733 105 c CB -1.070 41.282 42.510 -0.262 0.000 2.010 105 c HN 0.417 nan 8.230 nan 0.000 0.483 106 F N 1.373 121.262 119.950 -0.102 0.000 2.134 106 F HA -0.021 4.506 4.527 -0.001 0.000 0.299 106 F C 2.530 178.308 175.800 -0.038 0.000 1.097 106 F CA 1.856 59.785 58.000 -0.118 0.000 1.264 106 F CB -1.228 37.543 39.000 -0.381 0.000 1.001 106 F HN 0.183 nan 8.300 nan 0.000 0.479 107 R N 0.734 121.314 120.500 0.133 0.000 2.081 107 R HA -0.188 4.151 4.340 -0.000 0.000 0.235 107 R C 2.134 178.476 176.300 0.070 0.000 1.131 107 R CA 1.669 57.816 56.100 0.079 0.000 0.960 107 R CB -0.781 29.542 30.300 0.038 0.000 0.856 107 R HN 0.368 nan 8.270 nan 0.000 0.436 108 Q N -0.512 119.319 119.800 0.052 0.000 2.291 108 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 108 Q C 0.339 176.380 176.000 0.067 0.000 0.970 108 Q CA 1.388 57.217 55.803 0.043 0.000 0.876 108 Q CB 0.201 28.950 28.738 0.018 0.000 0.935 108 Q HN 0.373 nan 8.270 nan 0.000 0.455 109 N N -0.559 118.205 118.700 0.107 0.000 2.200 109 N HA 0.094 4.834 4.740 -0.000 0.000 0.224 109 N C 0.783 176.398 175.510 0.174 0.000 1.179 109 N CA -0.013 53.117 53.050 0.133 0.000 0.877 109 N CB 0.553 39.128 38.487 0.147 0.000 1.072 109 N HN 0.264 nan 8.380 nan 0.000 0.519 110 L N 1.236 122.552 121.223 0.155 0.000 2.187 110 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 110 L C 1.995 178.949 176.870 0.140 0.000 1.100 110 L CA 1.325 56.254 54.840 0.147 0.000 0.765 110 L CB -0.352 41.752 42.059 0.075 0.000 0.904 110 L HN 0.380 nan 8.230 nan 0.000 0.437 111 N N -1.405 117.361 118.700 0.111 0.000 2.453 111 N HA -0.172 4.567 4.740 -0.000 0.000 0.183 111 N C 1.278 176.856 175.510 0.114 0.000 1.041 111 N CA 1.384 54.490 53.050 0.094 0.000 0.900 111 N CB -0.153 38.374 38.487 0.068 0.000 0.961 111 N HN 0.304 nan 8.380 nan 0.000 0.443 112 T N -4.638 110.005 114.554 0.148 0.000 3.040 112 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 112 T C 0.140 174.972 174.700 0.220 0.000 1.005 112 T CA -0.740 61.453 62.100 0.154 0.000 0.906 112 T CB -0.610 68.335 68.868 0.128 0.000 1.082 112 T HN 0.263 nan 8.240 nan 0.000 0.531 113 Y N 2.934 123.306 120.300 0.120 0.000 2.810 113 Y HA 0.377 4.928 4.550 0.001 0.000 0.332 113 Y C 0.209 176.212 175.900 0.173 0.000 1.243 113 Y CA -0.062 58.129 58.100 0.151 0.000 1.537 113 Y CB 0.362 38.841 38.460 0.031 0.000 1.265 113 Y HN 0.222 nan 8.280 nan 0.000 0.572 114 S N 6.055 121.735 115.700 -0.033 0.000 2.605 114 S HA 0.222 4.692 4.470 -0.000 0.000 0.308 114 S C 0.594 175.068 174.600 -0.210 0.000 1.113 114 S CA -0.707 57.458 58.200 -0.058 0.000 1.049 114 S CB 0.718 63.821 63.200 -0.163 0.000 1.001 114 S HN 0.877 nan 8.310 nan 0.000 0.480 115 K N 4.725 125.119 120.400 -0.011 0.000 2.360 115 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 115 K C 1.506 178.015 176.600 -0.153 0.000 1.046 115 K CA 1.540 57.835 56.287 0.013 0.000 0.945 115 K CB -0.230 32.326 32.500 0.094 0.000 0.750 115 K HN 0.676 nan 8.250 nan 0.000 0.464 116 K N -0.455 119.766 120.400 -0.299 0.000 2.362 116 K HA -0.142 4.178 4.320 -0.000 0.000 0.200 116 K C 0.543 176.895 176.600 -0.412 0.000 1.046 116 K CA 0.917 56.990 56.287 -0.356 0.000 0.952 116 K CB -0.141 32.090 32.500 -0.449 0.000 0.753 116 K HN 0.169 nan 8.250 nan 0.000 0.466 117 Y N 1.201 121.252 120.300 -0.416 0.000 2.466 117 Y HA 0.298 4.847 4.550 -0.001 0.000 0.272 117 Y C 0.691 176.265 175.900 -0.543 0.000 1.169 117 Y CA -0.462 57.236 58.100 -0.671 0.000 1.285 117 Y CB -0.142 37.484 38.460 -1.389 0.000 1.078 117 Y HN -0.041 nan 8.280 nan 0.000 0.523 118 M N 0.428 119.916 119.600 -0.187 0.000 2.238 118 M HA 0.096 4.576 4.480 -0.000 0.000 0.347 118 M C 0.502 176.826 176.300 0.040 0.000 1.173 118 M CA 0.342 55.634 55.300 -0.013 0.000 1.147 118 M CB 0.446 33.072 32.600 0.043 0.000 1.547 118 M HN 0.159 nan 8.290 nan 0.000 0.455 119 L N 1.703 122.970 121.223 0.073 0.000 3.717 119 L HA -0.272 4.068 4.340 -0.000 0.000 0.414 119 L C -0.578 176.348 176.870 0.093 0.000 1.228 119 L CA -0.052 54.826 54.840 0.064 0.000 0.918 119 L CB -2.158 39.918 42.059 0.029 0.000 1.865 119 L HN 0.637 nan 8.230 nan 0.000 0.922 120 Y N 2.483 122.771 120.300 -0.019 0.000 2.632 120 Y HA 0.239 4.789 4.550 -0.001 0.000 0.329 120 Y C -1.372 174.530 175.900 0.004 0.000 1.174 120 Y CA -1.744 56.346 58.100 -0.018 0.000 1.469 120 Y CB 0.549 38.985 38.460 -0.040 0.000 1.242 120 Y HN -0.028 nan 8.280 nan 0.000 0.540 121 P HA 0.013 nan 4.420 nan 0.000 0.267 121 P C -0.511 176.681 177.300 -0.180 0.000 1.205 121 P CA -0.080 62.915 63.100 -0.176 0.000 0.765 121 P CB 0.549 32.220 31.700 -0.048 0.000 0.828 125 L N 1.344 122.047 121.223 -0.867 0.000 2.612 125 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 125 L C -0.259 176.508 176.870 -0.172 0.000 1.140 125 L CA 0.232 54.665 54.840 -0.678 0.000 0.896 125 L CB -0.036 41.513 42.059 -0.851 0.000 1.065 125 L HN 0.321 nan 8.230 nan 0.000 0.447 126 c N 1.770 120.313 118.600 -0.096 0.000 2.362 126 c HA 0.374 4.943 4.570 -0.000 0.000 0.309 126 c C 0.287 174.376 174.090 -0.002 0.000 1.110 126 c CA -1.068 55.258 56.329 -0.005 0.000 1.485 126 c CB -0.173 42.337 42.510 -0.001 0.000 1.949 126 c HN 0.307 nan 8.230 nan 0.000 0.419 127 K N 2.113 122.520 120.400 0.011 0.000 2.426 127 K HA 0.833 5.153 4.320 -0.000 0.000 0.251 127 K C -0.264 176.361 176.600 0.042 0.000 0.941 127 K CA -0.233 56.071 56.287 0.028 0.000 0.808 127 K CB 2.073 34.588 32.500 0.025 0.000 1.265 127 K HN 1.022 nan 8.250 nan 0.000 0.432 128 G N 1.916 110.747 108.800 0.051 0.000 2.907 128 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 128 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 128 G C -1.223 173.732 174.900 0.091 0.000 1.115 128 G CA -0.526 44.609 45.100 0.058 0.000 0.760 128 G HN 0.931 nan 8.290 nan 0.000 0.620 129 E N 1.385 121.639 120.200 0.089 0.000 2.174 129 E HA 0.686 5.035 4.350 -0.000 0.000 0.282 129 E C -0.037 176.637 176.600 0.123 0.000 0.992 129 E CA -1.006 55.469 56.400 0.125 0.000 0.803 129 E CB 1.829 31.586 29.700 0.096 0.000 1.090 129 E HN 0.538 nan 8.360 nan 0.000 0.396 130 L N 4.104 125.439 121.223 0.188 0.000 2.272 130 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 130 L C 0.272 177.290 176.870 0.247 0.000 1.032 130 L CA -0.806 54.114 54.840 0.132 0.000 0.810 130 L CB 1.211 43.233 42.059 -0.062 0.000 1.205 130 L HN 0.606 nan 8.230 nan 0.000 0.422 133 c N 0.000 118.668 118.600 0.113 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.355 56.329 0.044 0.000 1.963 133 c CB 0.000 42.441 42.510 -0.115 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568