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 1b2u_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLAALWD CLTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGCDITIILS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 1.486 121.878 120.400 -0.012 0.000 2.185 2 K HA 0.600 4.919 4.320 -0.001 0.000 0.269 2 K C -1.625 174.969 176.600 -0.009 0.000 0.987 2 K CA -0.177 56.093 56.287 -0.028 0.000 0.865 2 K CB 1.605 34.064 32.500 -0.068 0.000 1.090 2 K HN 0.636 nan 8.250 nan 0.000 0.450 3 K N 2.054 122.447 120.400 -0.013 0.000 2.244 3 K HA 0.703 5.022 4.320 -0.001 0.000 0.260 3 K C -1.397 175.191 176.600 -0.020 0.000 0.951 3 K CA -0.848 55.433 56.287 -0.010 0.000 0.826 3 K CB 1.980 34.475 32.500 -0.008 0.000 1.108 3 K HN 0.669 nan 8.250 nan 0.000 0.433 4 A N 2.393 125.197 122.820 -0.026 0.000 2.371 4 A HA 0.639 4.959 4.320 -0.001 0.000 0.311 4 A C -1.178 176.368 177.584 -0.064 0.000 1.068 4 A CA -0.681 51.328 52.037 -0.047 0.000 0.744 4 A CB 1.284 20.255 19.000 -0.048 0.000 1.239 4 A HN 0.415 nan 8.150 nan 0.000 0.435 5 V N 3.518 123.391 119.914 -0.070 0.000 2.487 5 V HA 0.445 4.564 4.120 -0.001 0.000 0.298 5 V C -0.493 175.533 176.094 -0.112 0.000 1.028 5 V CA -0.219 62.041 62.300 -0.067 0.000 0.860 5 V CB 1.494 33.296 31.823 -0.035 0.000 0.991 5 V HN 0.752 nan 8.190 nan 0.000 0.427 6 I N 4.007 124.487 120.570 -0.151 0.000 2.362 6 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 6 I C -0.223 175.848 176.117 -0.076 0.000 0.994 6 I CA -0.381 60.779 61.300 -0.233 0.000 1.158 6 I CB 1.495 39.116 38.000 -0.630 0.000 1.315 6 I HN 0.616 nan 8.210 nan 0.000 0.451 7 N N 4.702 123.375 118.700 -0.046 0.000 2.645 7 N HA 0.179 4.919 4.740 -0.001 0.000 0.233 7 N C 1.385 176.919 175.510 0.040 0.000 1.058 7 N CA -0.161 52.900 53.050 0.020 0.000 0.942 7 N CB 1.453 39.946 38.487 0.010 0.000 1.210 7 N HN 0.836 nan 8.380 nan 0.000 0.512 8 G N 1.861 110.733 108.800 0.120 0.000 2.545 8 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.222 8 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.222 8 G C 1.499 176.445 174.900 0.076 0.000 1.126 8 G CA 0.932 46.127 45.100 0.158 0.000 0.754 8 G HN 0.617 nan 8.290 nan 0.000 0.583 9 E N 0.870 121.104 120.200 0.056 0.000 2.274 9 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 9 E C 1.962 178.574 176.600 0.020 0.000 0.996 9 E CA 1.048 57.467 56.400 0.032 0.000 0.840 9 E CB -0.584 29.133 29.700 0.029 0.000 0.772 9 E HN 0.620 nan 8.360 nan 0.000 0.491 10 Q N 0.204 120.013 119.800 0.016 0.000 2.425 10 Q HA 0.155 4.494 4.340 -0.001 0.000 0.204 10 Q C 0.153 176.155 176.000 0.002 0.000 0.933 10 Q CA -0.049 55.758 55.803 0.006 0.000 0.939 10 Q CB 0.457 29.195 28.738 -0.000 0.000 1.044 10 Q HN 0.214 nan 8.270 nan 0.000 0.513 11 I N 1.985 122.558 120.570 0.006 0.000 2.363 11 I HA 0.038 4.208 4.170 -0.001 0.000 0.292 11 I C 0.839 176.960 176.117 0.006 0.000 1.075 11 I CA 0.535 61.836 61.300 0.002 0.000 1.333 11 I CB 0.530 38.535 38.000 0.009 0.000 1.415 11 I HN 0.170 nan 8.210 nan 0.000 0.502 12 R N 3.764 124.268 120.500 0.006 0.000 2.543 12 R HA 0.233 4.573 4.340 -0.001 0.000 0.323 12 R C -0.027 176.279 176.300 0.010 0.000 1.002 12 R CA -0.028 56.076 56.100 0.007 0.000 1.106 12 R CB 0.493 30.797 30.300 0.006 0.000 1.280 12 R HN 0.726 nan 8.270 nan 0.000 0.549 13 S N -1.299 114.410 115.700 0.014 0.000 2.611 13 S HA 0.159 4.628 4.470 -0.001 0.000 0.270 13 S C 0.336 174.956 174.600 0.033 0.000 1.131 13 S CA -0.849 57.365 58.200 0.023 0.000 0.826 13 S CB 0.652 63.867 63.200 0.025 0.000 1.095 13 S HN -0.040 nan 8.310 nan 0.000 0.461 14 I N 2.107 122.708 120.570 0.050 0.000 2.361 14 I HA -0.057 4.113 4.170 -0.001 0.000 0.251 14 I C 2.465 178.660 176.117 0.131 0.000 1.133 14 I CA 2.368 63.715 61.300 0.079 0.000 1.413 14 I CB -0.436 37.631 38.000 0.111 0.000 1.073 14 I HN 0.905 nan 8.210 nan 0.000 0.424 15 S N 0.037 115.804 115.700 0.111 0.000 2.382 15 S HA -0.204 4.265 4.470 -0.001 0.000 0.228 15 S C 1.835 176.489 174.600 0.090 0.000 1.027 15 S CA 1.639 59.906 58.200 0.112 0.000 0.991 15 S CB -0.579 62.656 63.200 0.058 0.000 0.823 15 S HN 0.516 nan 8.310 nan 0.000 0.469 16 D N 1.126 121.555 120.400 0.048 0.000 2.144 16 D HA -0.030 4.610 4.640 -0.001 0.000 0.200 16 D C 1.891 178.193 176.300 0.005 0.000 0.978 16 D CA 0.930 54.945 54.000 0.024 0.000 0.833 16 D CB -0.527 40.277 40.800 0.007 0.000 0.961 16 D HN 0.414 nan 8.370 nan 0.000 0.470 17 L N 0.674 121.885 121.223 -0.019 0.000 2.027 17 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 17 L C 2.096 178.904 176.870 -0.103 0.000 1.074 17 L CA 1.834 56.609 54.840 -0.109 0.000 0.745 17 L CB -0.664 41.310 42.059 -0.143 0.000 0.898 17 L HN 0.094 nan 8.230 nan 0.000 0.433 18 H N -0.370 118.745 119.070 0.075 0.000 2.421 18 H HA -0.096 4.459 4.556 -0.001 0.000 0.298 18 H C 2.166 177.596 175.328 0.171 0.000 1.087 18 H CA 1.753 57.904 56.048 0.173 0.000 1.330 18 H CB 0.054 29.892 29.762 0.125 0.000 1.388 18 H HN 0.585 nan 8.280 nan 0.000 0.526 19 Q N -0.404 119.509 119.800 0.188 0.000 2.119 19 Q HA -0.075 4.265 4.340 -0.001 0.000 0.201 19 Q C 2.114 178.142 176.000 0.045 0.000 0.972 19 Q CA 1.570 57.440 55.803 0.112 0.000 0.847 19 Q CB 0.059 28.836 28.738 0.065 0.000 0.903 19 Q HN 0.352 nan 8.270 nan 0.000 0.433 20 T N 1.608 116.164 114.554 0.004 0.000 2.777 20 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 20 T C 1.910 176.572 174.700 -0.064 0.000 1.040 20 T CA 0.784 62.855 62.100 -0.049 0.000 1.141 20 T CB -0.165 68.644 68.868 -0.098 0.000 0.868 20 T HN 0.162 nan 8.240 nan 0.000 0.444 21 L N 0.824 122.014 121.223 -0.055 0.000 2.046 21 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 21 L C 2.737 179.520 176.870 -0.145 0.000 1.077 21 L CA 1.414 56.214 54.840 -0.068 0.000 0.747 21 L CB -0.539 41.517 42.059 -0.005 0.000 0.896 21 L HN 0.231 nan 8.230 nan 0.000 0.432 22 K N 0.649 120.971 120.400 -0.131 0.000 2.044 22 K HA -0.299 4.021 4.320 -0.001 0.000 0.210 22 K C 2.256 178.774 176.600 -0.136 0.000 1.049 22 K CA 2.063 58.227 56.287 -0.205 0.000 0.927 22 K CB 0.020 32.525 32.500 0.008 0.000 0.713 22 K HN -0.025 nan 8.250 nan 0.000 0.443 23 K N 0.978 121.335 120.400 -0.072 0.000 1.991 23 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 23 K C 1.925 178.493 176.600 -0.053 0.000 1.045 23 K CA 1.737 57.993 56.287 -0.052 0.000 0.937 23 K CB -0.177 32.302 32.500 -0.034 0.000 0.720 23 K HN 0.122 nan 8.250 nan 0.000 0.438 24 E N 0.147 120.311 120.200 -0.060 0.000 2.118 24 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 24 E C 1.563 178.136 176.600 -0.045 0.000 0.992 24 E CA 0.949 57.318 56.400 -0.053 0.000 0.804 24 E CB -0.115 29.544 29.700 -0.068 0.000 0.741 24 E HN 0.195 nan 8.360 nan 0.000 0.458 25 L N -0.220 120.970 121.223 -0.055 0.000 2.592 25 L HA 0.255 4.594 4.340 -0.001 0.000 0.227 25 L C 0.584 177.445 176.870 -0.014 0.000 1.127 25 L CA 0.156 54.971 54.840 -0.042 0.000 0.884 25 L CB -0.679 41.343 42.059 -0.062 0.000 1.065 25 L HN 0.061 nan 8.230 nan 0.000 0.457 26 A N -0.277 122.532 122.820 -0.019 0.000 2.610 26 A HA -0.220 4.099 4.320 -0.001 0.000 0.299 26 A C 0.526 178.181 177.584 0.118 0.000 1.487 26 A CA 0.403 52.464 52.037 0.040 0.000 0.743 26 A CB -2.330 16.706 19.000 0.061 0.000 1.070 26 A HN 0.267 nan 8.150 nan 0.000 0.439 27 L N 0.520 121.659 121.223 -0.140 0.000 2.466 27 L HA 0.369 4.709 4.340 -0.001 0.000 0.257 27 L C -1.207 175.326 176.870 -0.561 0.000 1.189 27 L CA -1.873 52.672 54.840 -0.492 0.000 0.813 27 L CB 0.095 41.699 42.059 -0.760 0.000 1.118 27 L HN 0.339 nan 8.230 nan 0.000 0.471 28 P HA -0.038 nan 4.420 nan 0.000 0.269 28 P C -0.001 176.908 177.300 -0.652 0.000 1.215 28 P CA -0.101 62.309 63.100 -1.150 0.000 0.780 28 P CB 0.817 31.139 31.700 -2.296 0.000 0.898 29 E N 1.996 121.969 120.200 -0.378 0.000 2.204 29 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 29 E C 1.489 178.015 176.600 -0.123 0.000 0.990 29 E CA 1.554 57.855 56.400 -0.165 0.000 0.821 29 E CB -0.958 28.715 29.700 -0.045 0.000 0.750 29 E HN 0.594 nan 8.360 nan 0.000 0.477 30 Y N -1.753 118.505 120.300 -0.071 0.000 2.546 30 Y HA 0.096 4.646 4.550 -0.001 0.000 0.287 30 Y C 0.189 176.051 175.900 -0.063 0.000 1.158 30 Y CA -0.623 57.439 58.100 -0.064 0.000 1.307 30 Y CB -1.468 36.952 38.460 -0.067 0.000 1.036 30 Y HN -0.108 nan 8.280 nan 0.000 0.532 31 Y N 3.346 123.455 120.300 -0.318 0.000 2.922 31 Y HA -0.023 4.527 4.550 -0.000 0.000 0.374 31 Y C 1.583 177.430 175.900 -0.087 0.000 1.255 31 Y CA 0.288 58.252 58.100 -0.226 0.000 1.624 31 Y CB 0.476 38.762 38.460 -0.291 0.000 1.122 31 Y HN 0.357 nan 8.280 nan 0.000 0.552 32 G N 3.987 112.528 108.800 -0.432 0.000 2.679 32 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.212 32 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.212 32 G C 0.261 174.716 174.900 -0.742 0.000 1.137 32 G CA 0.404 45.233 45.100 -0.452 0.000 0.787 32 G HN 0.910 nan 8.290 nan 0.000 0.534 33 E N -0.449 118.871 120.200 -1.466 0.000 2.252 33 E HA -0.236 4.113 4.350 -0.001 0.000 0.218 33 E C -0.171 175.685 176.600 -1.240 0.000 1.253 33 E CA 0.654 56.245 56.400 -1.348 0.000 0.705 33 E CB -1.642 27.674 29.700 -0.640 0.000 1.172 33 E HN 0.885 nan 8.360 nan 0.000 0.369 34 N N -1.968 116.173 118.700 -0.932 0.000 2.934 34 N HA 0.399 5.139 4.740 -0.001 0.000 0.253 34 N C 0.343 175.821 175.510 -0.052 0.000 1.466 34 N CA -0.983 51.824 53.050 -0.405 0.000 0.858 34 N CB 0.442 38.791 38.487 -0.230 0.000 1.459 34 N HN -0.067 nan 8.380 nan 0.000 0.532 35 L N -0.604 120.667 121.223 0.081 0.000 2.072 35 L HA 0.025 4.364 4.340 -0.001 0.000 0.205 35 L C 2.488 179.447 176.870 0.149 0.000 1.079 35 L CA 1.650 56.585 54.840 0.158 0.000 0.752 35 L CB -0.858 41.274 42.059 0.122 0.000 0.906 35 L HN 0.832 nan 8.230 nan 0.000 0.436 36 A N 0.631 123.505 122.820 0.089 0.000 1.892 36 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 36 A C 2.561 180.246 177.584 0.169 0.000 1.188 36 A CA 2.224 54.328 52.037 0.112 0.000 0.631 36 A CB -0.804 18.225 19.000 0.047 0.000 0.822 36 A HN 0.421 nan 8.150 nan 0.000 0.447 37 A N -0.792 122.085 122.820 0.096 0.000 1.902 37 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 37 A C 2.162 179.919 177.584 0.289 0.000 1.181 37 A CA 1.784 53.900 52.037 0.132 0.000 0.623 37 A CB -0.641 18.313 19.000 -0.077 0.000 0.818 37 A HN 0.777 nan 8.150 nan 0.000 0.443 38 L N -0.785 120.634 121.223 0.327 0.000 2.017 38 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 38 L C 2.301 179.266 176.870 0.160 0.000 1.073 38 L CA 2.189 57.194 54.840 0.276 0.000 0.745 38 L CB -0.756 41.451 42.059 0.246 0.000 0.894 38 L HN 0.697 nan 8.230 nan 0.000 0.432 39 W N 0.570 121.884 121.300 0.023 0.000 2.338 39 W HA -0.298 4.362 4.660 -0.001 0.000 0.304 39 W C 2.083 178.632 176.519 0.050 0.000 1.212 39 W CA 1.883 59.234 57.345 0.011 0.000 1.264 39 W CB -0.275 29.201 29.460 0.026 0.000 1.142 39 W HN 0.455 nan 8.180 nan 0.000 0.512 40 D N -0.098 120.403 120.400 0.168 0.000 2.104 40 D HA -0.216 4.424 4.640 -0.001 0.000 0.194 40 D C 2.220 178.541 176.300 0.034 0.000 0.994 40 D CA 2.483 56.531 54.000 0.081 0.000 0.830 40 D CB -0.602 40.294 40.800 0.160 0.000 0.959 40 D HN 0.033 nan 8.370 nan 0.000 0.452 41 C N -0.204 119.125 119.300 0.049 0.000 2.440 41 C HA 0.033 4.493 4.460 -0.001 0.000 0.278 41 C C 2.812 177.818 174.990 0.027 0.000 1.295 41 C CA 0.089 59.128 59.018 0.036 0.000 1.738 41 C CB -1.153 26.503 27.740 -0.139 0.000 1.987 41 C HN 0.442 nan 8.230 nan 0.000 0.492 42 L N 1.110 122.285 121.223 -0.081 0.000 2.083 42 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 42 L C 2.705 179.541 176.870 -0.055 0.000 1.083 42 L CA 2.144 56.944 54.840 -0.067 0.000 0.752 42 L CB -0.927 41.033 42.059 -0.166 0.000 0.899 42 L HN 0.546 nan 8.230 nan 0.000 0.433 43 T N -4.598 109.787 114.554 -0.282 0.000 3.065 43 T HA 0.140 4.490 4.350 -0.001 0.000 0.252 43 T C 1.128 175.781 174.700 -0.079 0.000 1.099 43 T CA 0.546 62.475 62.100 -0.284 0.000 1.063 43 T CB 0.477 68.975 68.868 -0.617 0.000 0.948 43 T HN 0.308 nan 8.240 nan 0.000 0.506 44 G N -0.618 108.191 108.800 0.015 0.000 5.077 44 G HA2 0.415 4.374 3.960 -0.001 0.000 0.230 44 G HA3 0.415 4.374 3.960 -0.001 0.000 0.230 44 G C -0.138 174.893 174.900 0.218 0.000 0.924 44 G CA -0.380 44.774 45.100 0.090 0.000 0.770 44 G HN 0.349 nan 8.290 nan 0.000 0.512 45 W N -0.036 121.233 121.300 -0.052 0.000 5.565 45 W HA 0.149 4.809 4.660 -0.000 0.000 0.159 45 W C -0.761 175.678 176.519 -0.132 0.000 2.343 45 W CA 0.270 57.573 57.345 -0.071 0.000 1.917 45 W CB 0.059 29.474 29.460 -0.075 0.000 0.660 45 W HN -0.072 nan 8.180 nan 0.000 1.118 46 V N 3.612 123.588 119.914 0.104 0.000 2.901 46 V HA -0.056 4.063 4.120 -0.001 0.000 0.307 46 V C 0.574 176.398 176.094 -0.450 0.000 1.084 46 V CA 0.783 62.997 62.300 -0.143 0.000 1.184 46 V CB 0.784 32.478 31.823 -0.214 0.000 0.941 46 V HN 0.097 nan 8.190 nan 0.000 0.493 47 E N 2.776 122.719 120.200 -0.428 0.000 2.331 47 E HA 0.286 4.635 4.350 -0.001 0.000 0.272 47 E C -1.668 174.603 176.600 -0.550 0.000 1.036 47 E CA -0.408 55.766 56.400 -0.377 0.000 0.864 47 E CB 0.765 30.336 29.700 -0.215 0.000 1.035 47 E HN 0.561 nan 8.360 nan 0.000 0.408 48 Y N 2.206 122.493 120.300 -0.022 0.000 2.536 48 Y HA 0.373 4.922 4.550 -0.001 0.000 0.347 48 Y C -1.925 173.968 175.900 -0.011 0.000 1.000 48 Y CA -2.389 55.706 58.100 -0.008 0.000 1.051 48 Y CB 1.303 39.757 38.460 -0.010 0.000 1.259 48 Y HN 0.547 nan 8.280 nan 0.000 0.468 49 P HA 0.300 nan 4.420 nan 0.000 0.274 49 P C -1.459 175.950 177.300 0.182 0.000 1.231 49 P CA -0.400 62.839 63.100 0.232 0.000 0.790 49 P CB 0.737 32.507 31.700 0.117 0.000 0.951 50 L N 2.404 123.779 121.223 0.253 0.000 2.362 50 L HA 0.470 4.809 4.340 -0.001 0.000 0.275 50 L C -1.245 175.699 176.870 0.123 0.000 0.998 50 L CA -0.614 54.320 54.840 0.156 0.000 0.820 50 L CB 2.010 44.204 42.059 0.225 0.000 1.270 50 L HN 0.056 nan 8.230 nan 0.000 0.415 51 V N 6.091 126.042 119.914 0.063 0.000 2.334 51 V HA 0.402 4.521 4.120 -0.001 0.000 0.281 51 V C -0.424 175.674 176.094 0.006 0.000 1.016 51 V CA -0.521 61.800 62.300 0.036 0.000 0.832 51 V CB 1.350 33.186 31.823 0.023 0.000 0.999 51 V HN 0.642 nan 8.190 nan 0.000 0.439 52 L N 5.008 126.219 121.223 -0.021 0.000 2.265 52 L HA 0.514 4.853 4.340 -0.001 0.000 0.289 52 L C 0.086 176.936 176.870 -0.034 0.000 1.033 52 L CA 0.272 55.058 54.840 -0.089 0.000 0.814 52 L CB 1.175 43.072 42.059 -0.272 0.000 1.203 52 L HN 0.771 nan 8.230 nan 0.000 0.423 53 E N 5.361 125.552 120.200 -0.015 0.000 2.073 53 E HA 0.092 4.441 4.350 -0.001 0.000 0.269 53 E C -1.591 175.072 176.600 0.104 0.000 0.917 53 E CA -0.616 55.809 56.400 0.042 0.000 0.757 53 E CB 0.602 30.317 29.700 0.025 0.000 1.111 53 E HN 0.647 nan 8.360 nan 0.000 0.410 54 W N 7.096 128.371 121.300 -0.041 0.000 2.309 54 W HA 0.313 4.972 4.660 -0.001 0.000 0.332 54 W C -0.611 175.943 176.519 0.058 0.000 0.962 54 W CA -1.122 56.232 57.345 0.015 0.000 1.497 54 W CB 0.254 29.739 29.460 0.041 0.000 1.308 54 W HN 0.562 nan 8.180 nan 0.000 0.384 55 R N 3.027 123.734 120.500 0.346 0.000 2.582 55 R HA 0.143 4.482 4.340 -0.001 0.000 0.271 55 R C 0.521 176.992 176.300 0.285 0.000 1.078 55 R CA -0.315 55.928 56.100 0.238 0.000 1.127 55 R CB 0.420 30.800 30.300 0.132 0.000 1.038 55 R HN 0.184 nan 8.270 nan 0.000 0.500 56 Q N 0.717 120.629 119.800 0.187 0.000 2.453 56 Q HA -0.245 4.095 4.340 -0.001 0.000 0.294 56 Q C 0.109 176.212 176.000 0.172 0.000 1.295 56 Q CA 0.381 56.273 55.803 0.149 0.000 0.853 56 Q CB -1.553 27.253 28.738 0.114 0.000 1.193 56 Q HN 0.714 nan 8.270 nan 0.000 0.461 57 F N 0.832 120.787 119.950 0.009 0.000 2.091 57 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 57 F C 1.796 177.534 175.800 -0.103 0.000 1.103 57 F CA 2.322 60.213 58.000 -0.181 0.000 1.228 57 F CB 0.262 38.978 39.000 -0.473 0.000 0.984 57 F HN 0.225 nan 8.300 nan 0.000 0.477 58 E N 0.182 120.359 120.200 -0.038 0.000 2.085 58 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 58 E C 2.212 178.736 176.600 -0.127 0.000 0.994 58 E CA 1.499 57.841 56.400 -0.097 0.000 0.801 58 E CB -0.759 28.949 29.700 0.013 0.000 0.743 58 E HN 0.626 nan 8.360 nan 0.000 0.453 59 Q N 0.537 120.302 119.800 -0.059 0.000 2.124 59 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 59 Q C 2.261 178.226 176.000 -0.057 0.000 0.977 59 Q CA 1.782 57.562 55.803 -0.037 0.000 0.850 59 Q CB -0.091 28.649 28.738 0.003 0.000 0.901 59 Q HN 0.291 nan 8.270 nan 0.000 0.429 60 S N 0.121 115.779 115.700 -0.069 0.000 2.474 60 S HA -0.096 4.374 4.470 -0.001 0.000 0.235 60 S C 1.560 176.079 174.600 -0.134 0.000 0.997 60 S CA 0.737 58.912 58.200 -0.041 0.000 0.949 60 S CB -0.032 63.257 63.200 0.147 0.000 0.766 60 S HN 0.227 nan 8.310 nan 0.000 0.517 61 K N 1.010 121.248 120.400 -0.269 0.000 2.155 61 K HA -0.011 4.308 4.320 -0.001 0.000 0.203 61 K C 2.518 179.056 176.600 -0.103 0.000 1.052 61 K CA 1.198 57.347 56.287 -0.230 0.000 0.948 61 K CB -0.142 32.194 32.500 -0.273 0.000 0.728 61 K HN 0.602 nan 8.250 nan 0.000 0.448 62 Q N 0.441 120.195 119.800 -0.078 0.000 2.050 62 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 62 Q C 1.533 177.518 176.000 -0.024 0.000 0.980 62 Q CA 1.100 56.879 55.803 -0.041 0.000 0.840 62 Q CB -0.036 28.684 28.738 -0.030 0.000 0.898 62 Q HN 0.252 nan 8.270 nan 0.000 0.424 63 L N 0.927 122.139 121.223 -0.019 0.000 2.685 63 L HA 0.097 4.437 4.340 -0.001 0.000 0.233 63 L C 0.968 177.839 176.870 0.002 0.000 1.173 63 L CA 0.230 55.067 54.840 -0.006 0.000 0.961 63 L CB 0.294 42.352 42.059 -0.002 0.000 1.217 63 L HN 0.300 nan 8.230 nan 0.000 0.478 64 T N -5.598 108.955 114.554 -0.002 0.000 3.040 64 T HA 0.271 4.621 4.350 -0.001 0.000 0.266 64 T C 0.631 175.342 174.700 0.018 0.000 1.005 64 T CA -0.317 61.792 62.100 0.015 0.000 0.906 64 T CB 0.593 69.476 68.868 0.026 0.000 1.082 64 T HN 0.262 nan 8.240 nan 0.000 0.531 65 E N 1.568 121.771 120.200 0.006 0.000 3.132 65 E HA -0.329 4.020 4.350 -0.001 0.000 0.362 65 E C 0.440 177.046 176.600 0.011 0.000 1.473 65 E CA 1.281 57.686 56.400 0.009 0.000 1.471 65 E CB -1.506 28.205 29.700 0.018 0.000 1.727 65 E HN 0.433 nan 8.360 nan 0.000 0.509 66 N N 1.692 120.407 118.700 0.026 0.000 2.461 66 N HA 0.018 4.757 4.740 -0.001 0.000 0.188 66 N C 1.460 177.006 175.510 0.060 0.000 1.134 66 N CA 1.536 54.608 53.050 0.037 0.000 0.878 66 N CB -0.238 38.273 38.487 0.039 0.000 0.972 66 N HN 0.418 nan 8.380 nan 0.000 0.456 67 G N 0.351 109.190 108.800 0.064 0.000 2.491 67 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 67 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 67 G C 1.585 176.572 174.900 0.145 0.000 1.180 67 G CA 1.190 46.349 45.100 0.097 0.000 0.774 67 G HN 0.447 nan 8.290 nan 0.000 0.562 68 A N 0.606 123.499 122.820 0.121 0.000 1.883 68 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 68 A C 2.230 179.976 177.584 0.271 0.000 1.186 68 A CA 2.360 54.527 52.037 0.217 0.000 0.624 68 A CB -0.501 18.430 19.000 -0.114 0.000 0.822 68 A HN 0.399 nan 8.150 nan 0.000 0.444 69 E N 0.120 120.425 120.200 0.176 0.000 2.106 69 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 69 E C 2.212 178.933 176.600 0.201 0.000 0.984 69 E CA 1.456 57.987 56.400 0.217 0.000 0.806 69 E CB -0.338 29.444 29.700 0.138 0.000 0.750 69 E HN 0.480 nan 8.360 nan 0.000 0.458 70 S N -0.936 114.873 115.700 0.181 0.000 2.382 70 S HA -0.106 4.364 4.470 -0.001 0.000 0.228 70 S C 1.934 176.674 174.600 0.234 0.000 1.027 70 S CA 1.045 59.345 58.200 0.167 0.000 0.991 70 S CB -0.192 63.091 63.200 0.138 0.000 0.823 70 S HN 0.148 nan 8.310 nan 0.000 0.469 71 V N 1.852 121.957 119.914 0.319 0.000 2.307 71 V HA -0.124 3.995 4.120 -0.001 0.000 0.245 71 V C 2.256 178.717 176.094 0.613 0.000 1.045 71 V CA 1.571 64.132 62.300 0.435 0.000 1.024 71 V CB -0.623 31.469 31.823 0.448 0.000 0.651 71 V HN 0.399 nan 8.190 nan 0.000 0.449 72 L N 0.340 121.926 121.223 0.606 0.000 2.012 72 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 72 L C 2.455 179.542 176.870 0.361 0.000 1.073 72 L CA 2.464 57.592 54.840 0.480 0.000 0.748 72 L CB -0.967 41.150 42.059 0.096 0.000 0.891 72 L HN 0.403 nan 8.230 nan 0.000 0.431 73 Q N -0.583 119.368 119.800 0.252 0.000 2.077 73 Q HA -0.178 4.162 4.340 -0.001 0.000 0.206 73 Q C 2.074 178.201 176.000 0.212 0.000 0.989 73 Q CA 2.698 58.608 55.803 0.179 0.000 0.853 73 Q CB -0.695 28.114 28.738 0.118 0.000 0.907 73 Q HN 0.447 nan 8.270 nan 0.000 0.418 74 V N 0.103 120.163 119.914 0.243 0.000 2.332 74 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 74 V C 1.978 178.265 176.094 0.322 0.000 1.055 74 V CA 2.011 64.457 62.300 0.243 0.000 1.038 74 V CB -0.723 31.219 31.823 0.198 0.000 0.651 74 V HN 0.336 nan 8.190 nan 0.000 0.450 75 F N 0.058 120.171 119.950 0.273 0.000 2.234 75 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 75 F C 2.597 178.517 175.800 0.200 0.000 1.087 75 F CA 1.238 59.385 58.000 0.245 0.000 1.340 75 F CB -0.425 38.712 39.000 0.228 0.000 1.031 75 F HN -0.014 nan 8.300 nan 0.000 0.500 76 R N 0.410 121.120 120.500 0.350 0.000 2.075 76 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 76 R C 1.967 178.390 176.300 0.205 0.000 1.126 76 R CA 1.479 57.708 56.100 0.215 0.000 0.963 76 R CB -0.667 29.714 30.300 0.135 0.000 0.858 76 R HN 0.384 nan 8.270 nan 0.000 0.435 77 E N 0.572 120.913 120.200 0.235 0.000 2.150 77 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 77 E C 1.988 178.848 176.600 0.433 0.000 0.985 77 E CA 1.078 57.625 56.400 0.246 0.000 0.814 77 E CB -0.037 29.739 29.700 0.127 0.000 0.752 77 E HN 0.332 nan 8.360 nan 0.000 0.466 78 A N 1.603 124.721 122.820 0.497 0.000 1.898 78 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 78 A C 2.061 179.721 177.584 0.127 0.000 1.181 78 A CA 1.526 53.728 52.037 0.276 0.000 0.620 78 A CB -0.334 18.727 19.000 0.101 0.000 0.819 78 A HN 0.071 nan 8.150 nan 0.000 0.442 79 K N -0.165 120.328 120.400 0.156 0.000 2.097 79 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 79 K C 2.039 178.680 176.600 0.068 0.000 1.050 79 K CA 1.125 57.459 56.287 0.079 0.000 0.938 79 K CB -0.314 32.247 32.500 0.102 0.000 0.718 79 K HN 0.330 nan 8.250 nan 0.000 0.442 80 A N 1.395 124.279 122.820 0.107 0.000 2.019 80 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 80 A C 1.320 178.953 177.584 0.083 0.000 1.164 80 A CA 1.444 53.533 52.037 0.087 0.000 0.644 80 A CB -0.263 18.793 19.000 0.093 0.000 0.805 80 A HN 0.488 nan 8.150 nan 0.000 0.449 81 E N -1.599 118.669 120.200 0.113 0.000 2.403 81 E HA 0.315 4.665 4.350 -0.001 0.000 0.188 81 E C 1.015 177.625 176.600 0.017 0.000 1.056 81 E CA 0.244 56.700 56.400 0.093 0.000 0.892 81 E CB -0.007 29.803 29.700 0.183 0.000 1.049 81 E HN 0.709 nan 8.360 nan 0.000 0.465 82 G N 0.720 109.509 108.800 -0.018 0.000 2.253 82 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.209 82 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.209 82 G C 0.508 175.314 174.900 -0.157 0.000 0.997 82 G CA -0.302 44.758 45.100 -0.066 0.000 0.640 82 G HN 0.337 nan 8.290 nan 0.000 0.496 83 C N 2.004 121.168 119.300 -0.226 0.000 2.596 83 C HA 0.401 4.861 4.460 -0.001 0.000 0.414 83 C C 0.866 175.634 174.990 -0.369 0.000 1.396 83 C CA 0.043 58.761 59.018 -0.500 0.000 1.698 83 C CB 0.585 27.996 27.740 -0.549 0.000 2.572 83 C HN 0.475 nan 8.230 nan 0.000 0.604 84 D N 3.105 123.230 120.400 -0.459 0.000 2.508 84 D HA 0.346 4.985 4.640 -0.001 0.000 0.224 84 D C -0.246 176.062 176.300 0.013 0.000 1.171 84 D CA 0.208 54.114 54.000 -0.157 0.000 1.006 84 D CB -0.276 40.479 40.800 -0.076 0.000 1.073 84 D HN 0.454 nan 8.370 nan 0.000 0.513 85 I N 1.651 122.248 120.570 0.044 0.000 2.465 85 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 85 I C 0.062 176.234 176.117 0.092 0.000 1.014 85 I CA -0.663 60.724 61.300 0.145 0.000 1.093 85 I CB 2.363 40.498 38.000 0.226 0.000 1.267 85 I HN -0.067 nan 8.210 nan 0.000 0.431 86 T N 6.935 121.537 114.554 0.079 0.000 2.770 86 T HA 0.590 4.940 4.350 -0.001 0.000 0.283 86 T C -0.197 174.517 174.700 0.025 0.000 0.988 86 T CA -0.270 61.856 62.100 0.043 0.000 0.957 86 T CB 0.692 69.579 68.868 0.033 0.000 0.930 86 T HN 0.255 nan 8.240 nan 0.000 0.443 87 I N 4.302 124.878 120.570 0.009 0.000 2.362 87 I HA 0.447 4.617 4.170 -0.001 0.000 0.289 87 I C -0.315 175.788 176.117 -0.022 0.000 0.994 87 I CA -0.727 60.563 61.300 -0.018 0.000 1.158 87 I CB 1.392 39.375 38.000 -0.027 0.000 1.315 87 I HN 0.475 nan 8.210 nan 0.000 0.451 88 I N 7.511 128.078 120.570 -0.005 0.000 2.330 88 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 88 I C -0.495 175.628 176.117 0.010 0.000 1.025 88 I CA -0.397 60.901 61.300 -0.002 0.000 1.197 88 I CB 0.854 38.862 38.000 0.014 0.000 1.358 88 I HN 0.347 nan 8.210 nan 0.000 0.467 89 L N 7.141 128.326 121.223 -0.063 0.000 2.270 89 L HA 0.426 4.766 4.340 -0.001 0.000 0.286 89 L C 0.350 177.189 176.870 -0.052 0.000 1.059 89 L CA -0.092 54.675 54.840 -0.121 0.000 0.839 89 L CB 0.470 42.323 42.059 -0.343 0.000 1.221 89 L HN 0.648 nan 8.230 nan 0.000 0.431 90 S N 0.000 115.717 115.700 0.028 0.000 2.498 90 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 90 S CA 0.000 58.224 58.200 0.040 0.000 1.107 90 S CB 0.000 63.227 63.200 0.044 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517