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 2uzc_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMSNYSVSLV GPAPWGFRLQ GGKDFNMPLT ISSLKDGGKA AQANVRIGDV DATA SEQUENCE VLSIDGINAQ GMTHLEAQNK IKGCTGSLNM TLQRESDL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 M N 2.422 122.032 119.600 0.015 0.000 2.446 1 M HA 0.167 4.647 4.480 0.000 0.000 0.263 1 M C 1.484 177.804 176.300 0.033 0.000 1.066 1 M CA 2.432 57.744 55.300 0.019 0.000 1.087 1 M CB -1.375 31.232 32.600 0.012 0.000 1.406 1 M HN 0.710 nan 8.290 nan 0.000 0.459 2 S N 1.184 116.905 115.700 0.036 0.000 2.763 2 S HA 0.207 4.677 4.470 0.000 0.000 0.237 2 S C -0.126 174.534 174.600 0.100 0.000 0.966 2 S CA -0.377 57.856 58.200 0.056 0.000 1.017 2 S CB -0.720 62.504 63.200 0.039 0.000 0.780 2 S HN 0.787 nan 8.310 nan 0.000 0.476 3 N N 1.819 120.574 118.700 0.091 0.000 2.430 3 N HA 0.629 5.369 4.740 0.000 0.000 0.298 3 N C -0.651 174.961 175.510 0.171 0.000 1.130 3 N CA -0.518 52.586 53.050 0.090 0.000 0.894 3 N CB 1.222 39.711 38.487 0.003 0.000 1.209 3 N HN 0.338 nan 8.380 nan 0.000 0.503 4 Y N -2.721 117.556 120.300 -0.039 0.000 2.670 4 Y HA 0.746 5.296 4.550 0.001 0.000 0.334 4 Y C -1.121 174.747 175.900 -0.053 0.000 1.185 4 Y CA -1.023 57.051 58.100 -0.042 0.000 1.053 4 Y CB 0.743 39.178 38.460 -0.041 0.000 1.298 4 Y HN 0.285 nan 8.280 nan 0.000 0.459 5 S N 0.800 116.487 115.700 -0.022 0.000 2.600 5 S HA 0.842 5.312 4.470 0.000 0.000 0.300 5 S C -0.983 173.610 174.600 -0.011 0.000 1.087 5 S CA -0.416 57.712 58.200 -0.120 0.000 0.965 5 S CB 1.889 65.047 63.200 -0.069 0.000 1.089 5 S HN 1.283 nan 8.310 nan 0.000 0.496 6 V N -0.767 119.097 119.914 -0.083 0.000 3.007 6 V HA 0.939 5.059 4.120 0.000 0.000 0.311 6 V C -0.589 175.461 176.094 -0.073 0.000 1.120 6 V CA -0.584 61.696 62.300 -0.033 0.000 0.980 6 V CB 1.873 33.681 31.823 -0.025 0.000 1.033 6 V HN 0.730 nan 8.190 nan 0.000 0.429 7 S N 3.857 119.532 115.700 -0.041 0.000 2.745 7 S HA 0.645 5.115 4.470 0.000 0.000 0.283 7 S C -0.810 173.781 174.600 -0.015 0.000 1.170 7 S CA -0.594 57.576 58.200 -0.051 0.000 1.119 7 S CB 0.095 63.278 63.200 -0.028 0.000 1.035 7 S HN 0.762 nan 8.310 nan 0.000 0.483 8 L N 4.392 125.589 121.223 -0.044 0.000 2.292 8 L HA 0.526 4.866 4.340 0.000 0.000 0.284 8 L C -0.001 176.989 176.870 0.199 0.000 1.065 8 L CA -1.021 53.870 54.840 0.085 0.000 0.806 8 L CB 1.454 43.576 42.059 0.104 0.000 1.175 8 L HN 0.269 nan 8.230 nan 0.000 0.431 9 V N 2.786 122.841 119.914 0.234 0.000 2.521 9 V HA 0.176 4.296 4.120 0.000 0.000 0.286 9 V C 1.149 177.459 176.094 0.359 0.000 1.034 9 V CA -0.216 62.222 62.300 0.230 0.000 1.045 9 V CB 0.869 32.773 31.823 0.135 0.000 0.974 9 V HN 0.932 nan 8.190 nan 0.000 0.480 10 G N 6.132 115.143 108.800 0.352 0.000 2.684 10 G HA2 0.462 4.422 3.960 0.000 0.000 0.255 10 G HA3 0.462 4.422 3.960 0.000 0.000 0.255 10 G C -2.013 172.897 174.900 0.017 0.000 1.219 10 G CA -0.606 44.629 45.100 0.225 0.000 0.901 10 G HN 0.664 nan 8.290 nan 0.000 0.548 11 P HA 0.485 nan 4.420 nan 0.000 0.284 11 P C -0.099 176.765 177.300 -0.728 0.000 1.292 11 P CA -0.324 62.617 63.100 -0.264 0.000 0.800 11 P CB 0.950 32.546 31.700 -0.173 0.000 1.188 12 A N 0.907 123.121 122.820 -1.009 0.000 2.492 12 A HA 0.393 4.713 4.320 0.000 0.000 0.236 12 A C -1.806 175.409 177.584 -0.615 0.000 1.078 12 A CA -0.560 50.710 52.037 -1.279 0.000 0.773 12 A CB -1.835 16.631 19.000 -0.891 0.000 1.023 12 A HN 0.475 nan 8.150 nan 0.000 0.504 13 P HA 0.233 nan 4.420 nan 0.000 0.278 13 P C -0.407 176.606 177.300 -0.479 0.000 1.238 13 P CA -0.262 62.534 63.100 -0.506 0.000 0.794 13 P CB 0.419 31.978 31.700 -0.234 0.000 0.955 14 W N 0.710 122.012 121.300 0.003 0.000 2.737 14 W HA 0.293 4.953 4.660 -0.000 0.000 0.262 14 W C 1.206 177.839 176.519 0.191 0.000 1.282 14 W CA 0.302 57.722 57.345 0.125 0.000 1.386 14 W CB -0.161 29.455 29.460 0.260 0.000 1.099 14 W HN 0.640 nan 8.180 nan 0.000 0.621 15 G N 0.879 109.824 108.800 0.242 0.000 2.207 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 15 G C -0.550 174.540 174.900 0.316 0.000 1.053 15 G CA -0.157 45.069 45.100 0.211 0.000 0.764 15 G HN 0.441 nan 8.290 nan 0.000 0.495 16 F N -1.957 118.062 119.950 0.115 0.000 2.686 16 F HA 0.888 5.415 4.527 -0.000 0.000 0.311 16 F C -0.476 175.369 175.800 0.076 0.000 1.128 16 F CA -1.906 56.146 58.000 0.086 0.000 0.946 16 F CB 0.999 40.049 39.000 0.084 0.000 1.336 16 F HN 0.129 nan 8.300 nan 0.000 0.457 17 R N 1.329 121.953 120.500 0.207 0.000 2.892 17 R HA 0.811 5.151 4.340 0.000 0.000 0.265 17 R C -1.591 174.870 176.300 0.268 0.000 1.025 17 R CA -1.217 54.955 56.100 0.119 0.000 0.982 17 R CB 2.574 32.919 30.300 0.075 0.000 1.185 17 R HN 0.704 nan 8.270 nan 0.000 0.484 18 L N 1.057 122.399 121.223 0.198 0.000 2.333 18 L HA 0.495 4.835 4.340 0.000 0.000 0.269 18 L C -0.283 176.723 176.870 0.226 0.000 1.010 18 L CA -0.779 54.180 54.840 0.199 0.000 0.818 18 L CB 2.103 44.228 42.059 0.109 0.000 1.306 18 L HN 0.402 nan 8.230 nan 0.000 0.430 19 Q N 0.206 120.084 119.800 0.130 0.000 2.416 19 Q HA 0.721 5.061 4.340 0.000 0.000 0.279 19 Q C -0.067 175.942 176.000 0.015 0.000 1.101 19 Q CA -0.316 55.494 55.803 0.011 0.000 0.830 19 Q CB 2.596 31.278 28.738 -0.093 0.000 1.402 19 Q HN 0.844 nan 8.270 nan 0.000 0.445 20 G N -0.324 108.347 108.800 -0.214 0.000 2.681 20 G HA2 0.215 4.175 3.960 0.000 0.000 0.220 20 G HA3 0.215 4.175 3.960 0.000 0.000 0.220 20 G C -0.075 174.972 174.900 0.244 0.000 1.353 20 G CA -0.272 44.770 45.100 -0.096 0.000 0.872 20 G HN 1.370 nan 8.290 nan 0.000 0.557 21 G N -1.792 107.183 108.800 0.292 0.000 2.353 21 G HA2 0.482 4.442 3.960 0.000 0.000 0.424 21 G HA3 0.482 4.442 3.960 0.000 0.000 0.424 21 G C 0.603 175.664 174.900 0.269 0.000 1.320 21 G CA 0.496 45.773 45.100 0.294 0.000 0.995 21 G HN 1.420 nan 8.290 nan 0.000 0.580 22 K N -0.194 120.303 120.400 0.163 0.000 2.103 22 K HA -0.170 4.150 4.320 0.000 0.000 0.207 22 K C 1.848 178.478 176.600 0.050 0.000 1.048 22 K CA 2.351 58.691 56.287 0.088 0.000 0.930 22 K CB -0.241 32.290 32.500 0.051 0.000 0.716 22 K HN 0.560 nan 8.250 nan 0.000 0.444 23 D N -0.665 119.748 120.400 0.022 0.000 2.352 23 D HA -0.059 4.581 4.640 0.000 0.000 0.232 23 D C -0.031 175.937 176.300 -0.553 0.000 1.055 23 D CA 0.356 54.216 54.000 -0.233 0.000 0.891 23 D CB -0.307 40.312 40.800 -0.301 0.000 0.897 23 D HN 0.064 nan 8.370 nan 0.000 0.529 24 F N -0.525 119.443 119.950 0.030 0.000 2.620 24 F HA 0.252 4.780 4.527 0.001 0.000 0.320 24 F C 1.400 177.212 175.800 0.020 0.000 1.069 24 F CA -1.360 56.653 58.000 0.022 0.000 0.953 24 F CB 1.320 40.337 39.000 0.028 0.000 1.322 24 F HN -0.360 nan 8.300 nan 0.000 0.479 25 N N 0.758 119.594 118.700 0.226 0.000 2.142 25 N HA -0.106 4.634 4.740 0.000 0.000 0.186 25 N C 0.515 176.098 175.510 0.121 0.000 1.023 25 N CA 1.025 54.152 53.050 0.129 0.000 0.852 25 N CB 0.059 38.605 38.487 0.099 0.000 0.998 25 N HN 0.563 nan 8.380 nan 0.000 0.424 26 M N 1.933 121.617 119.600 0.140 0.000 2.219 26 M HA 0.170 4.650 4.480 0.000 0.000 0.353 26 M C -2.205 174.159 176.300 0.105 0.000 1.304 26 M CA -1.711 53.641 55.300 0.086 0.000 1.115 26 M CB 0.786 33.404 32.600 0.030 0.000 1.664 26 M HN 0.048 nan 8.290 nan 0.000 0.459 27 P HA 0.080 nan 4.420 nan 0.000 0.277 27 P C -0.936 176.401 177.300 0.062 0.000 1.276 27 P CA -0.335 62.807 63.100 0.070 0.000 0.788 27 P CB 0.463 32.188 31.700 0.041 0.000 1.114 28 L N 0.480 121.736 121.223 0.055 0.000 2.500 28 L HA 0.133 4.473 4.340 0.000 0.000 0.272 28 L C 0.494 177.376 176.870 0.021 0.000 1.149 28 L CA 0.811 55.676 54.840 0.043 0.000 0.897 28 L CB -0.481 41.589 42.059 0.017 0.000 1.178 28 L HN 0.361 nan 8.230 nan 0.000 0.473 29 T N 4.050 118.623 114.554 0.031 0.000 2.886 29 T HA 0.432 4.782 4.350 0.000 0.000 0.292 29 T C 0.001 174.727 174.700 0.043 0.000 1.012 29 T CA -0.624 61.491 62.100 0.024 0.000 0.982 29 T CB 1.931 70.811 68.868 0.021 0.000 1.018 29 T HN 0.153 nan 8.240 nan 0.000 0.451 30 I N 3.826 124.413 120.570 0.028 0.000 2.581 30 I HA 0.084 4.254 4.170 0.000 0.000 0.285 30 I C 1.541 177.701 176.117 0.072 0.000 1.129 30 I CA 0.395 61.730 61.300 0.058 0.000 1.397 30 I CB 0.487 38.486 38.000 -0.002 0.000 1.399 30 I HN 0.860 nan 8.210 nan 0.000 0.537 31 S N 3.060 118.822 115.700 0.103 0.000 2.505 31 S HA 0.164 4.634 4.470 0.000 0.000 0.216 31 S C 0.668 175.311 174.600 0.072 0.000 1.018 31 S CA -0.291 57.950 58.200 0.069 0.000 0.911 31 S CB 0.651 63.884 63.200 0.055 0.000 0.818 31 S HN 0.592 nan 8.310 nan 0.000 0.497 32 S N -0.217 115.548 115.700 0.108 0.000 2.570 32 S HA 0.754 5.224 4.470 0.000 0.000 0.270 32 S C -2.064 172.621 174.600 0.143 0.000 1.149 32 S CA -0.806 57.453 58.200 0.098 0.000 0.837 32 S CB 1.286 64.532 63.200 0.077 0.000 1.124 32 S HN 0.377 nan 8.310 nan 0.000 0.465 33 L N 2.089 123.380 121.223 0.113 0.000 2.431 33 L HA 0.531 4.872 4.340 0.000 0.000 0.266 33 L C -0.566 176.361 176.870 0.094 0.000 0.978 33 L CA -1.007 53.910 54.840 0.129 0.000 0.822 33 L CB 2.391 44.511 42.059 0.103 0.000 1.310 33 L HN 0.441 nan 8.230 nan 0.000 0.409 34 K N 0.723 121.184 120.400 0.102 0.000 2.312 34 K HA 0.147 4.467 4.320 0.000 0.000 0.287 34 K C -0.798 175.839 176.600 0.061 0.000 1.062 34 K CA -0.716 55.612 56.287 0.069 0.000 0.934 34 K CB 0.675 33.212 32.500 0.062 0.000 1.027 34 K HN 0.449 nan 8.250 nan 0.000 0.478 35 D N 1.372 121.798 120.400 0.043 0.000 2.581 35 D HA 0.115 4.755 4.640 0.000 0.000 0.238 35 D C 1.392 177.713 176.300 0.035 0.000 1.145 35 D CA 2.061 56.081 54.000 0.035 0.000 0.866 35 D CB 0.322 41.137 40.800 0.024 0.000 1.151 35 D HN 0.803 nan 8.370 nan 0.000 0.500 36 G N 1.886 110.707 108.800 0.036 0.000 2.184 36 G HA2 -0.199 3.761 3.960 0.000 0.000 0.264 36 G HA3 -0.199 3.761 3.960 0.000 0.000 0.264 36 G C 0.792 175.720 174.900 0.046 0.000 0.975 36 G CA 0.204 45.325 45.100 0.035 0.000 0.642 36 G HN 0.822 nan 8.290 nan 0.000 0.536 37 G N -0.869 107.969 108.800 0.064 0.000 2.616 37 G HA2 0.502 4.462 3.960 0.000 0.000 0.268 37 G HA3 0.502 4.462 3.960 0.000 0.000 0.268 37 G C 0.938 175.907 174.900 0.115 0.000 1.213 37 G CA 0.353 45.505 45.100 0.087 0.000 0.926 37 G HN 0.333 nan 8.290 nan 0.000 0.523 38 K N 0.091 120.587 120.400 0.159 0.000 2.057 38 K HA -0.090 4.231 4.320 0.000 0.000 0.207 38 K C 2.835 179.545 176.600 0.183 0.000 1.049 38 K CA 1.400 57.801 56.287 0.190 0.000 0.931 38 K CB -0.146 32.529 32.500 0.291 0.000 0.714 38 K HN 0.428 nan 8.250 nan 0.000 0.440 39 A N 1.469 124.424 122.820 0.225 0.000 1.873 39 A HA -0.102 4.218 4.320 0.000 0.000 0.215 39 A C 2.379 180.014 177.584 0.086 0.000 1.186 39 A CA 1.803 53.925 52.037 0.141 0.000 0.616 39 A CB -0.729 18.374 19.000 0.172 0.000 0.823 39 A HN 0.327 nan 8.150 nan 0.000 0.442 40 A N -0.739 122.140 122.820 0.099 0.000 1.902 40 A HA -0.220 4.100 4.320 0.000 0.000 0.217 40 A C 2.108 179.719 177.584 0.044 0.000 1.181 40 A CA 1.643 53.717 52.037 0.062 0.000 0.623 40 A CB -0.596 18.441 19.000 0.063 0.000 0.818 40 A HN 0.643 nan 8.150 nan 0.000 0.443 41 Q N -0.945 118.889 119.800 0.056 0.000 2.224 41 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 41 Q C 2.000 178.021 176.000 0.036 0.000 0.970 41 Q CA 1.033 56.862 55.803 0.043 0.000 0.865 41 Q CB -0.274 28.495 28.738 0.052 0.000 0.922 41 Q HN 0.678 nan 8.270 nan 0.000 0.445 42 A N 0.685 123.533 122.820 0.046 0.000 2.238 42 A HA -0.026 4.294 4.320 0.000 0.000 0.208 42 A C 0.260 177.857 177.584 0.021 0.000 1.177 42 A CA 0.024 52.086 52.037 0.042 0.000 0.804 42 A CB 0.138 19.172 19.000 0.057 0.000 0.823 42 A HN 0.383 nan 8.150 nan 0.000 0.482 43 N N -1.274 117.424 118.700 -0.003 0.000 2.818 43 N HA -0.129 4.611 4.740 0.000 0.000 0.250 43 N C -0.186 175.273 175.510 -0.085 0.000 1.108 43 N CA 0.933 53.947 53.050 -0.060 0.000 0.745 43 N CB -1.857 36.566 38.487 -0.107 0.000 1.104 43 N HN 0.251 nan 8.380 nan 0.000 0.557 44 V N 0.961 120.883 119.914 0.014 0.000 2.740 44 V HA 0.139 4.259 4.120 0.000 0.000 0.303 44 V C 1.110 177.213 176.094 0.014 0.000 1.054 44 V CA 0.412 62.751 62.300 0.066 0.000 1.106 44 V CB 1.020 32.852 31.823 0.015 0.000 0.957 44 V HN 0.098 nan 8.190 nan 0.000 0.486 45 R N 3.439 123.955 120.500 0.027 0.000 2.686 45 R HA 0.569 4.909 4.340 0.000 0.000 0.286 45 R C -0.804 175.511 176.300 0.025 0.000 0.969 45 R CA -0.984 55.121 56.100 0.009 0.000 0.898 45 R CB 2.107 32.395 30.300 -0.019 0.000 1.183 45 R HN 0.570 nan 8.270 nan 0.000 0.456 46 I N 1.857 122.442 120.570 0.025 0.000 2.752 46 I HA -0.095 4.075 4.170 0.000 0.000 0.289 46 I C 1.351 177.482 176.117 0.025 0.000 1.197 46 I CA 1.596 62.915 61.300 0.030 0.000 1.432 46 I CB 0.442 38.462 38.000 0.032 0.000 1.359 46 I HN 1.072 nan 8.210 nan 0.000 0.571 47 G N 3.940 112.756 108.800 0.026 0.000 2.232 47 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 47 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 47 G C 0.018 174.933 174.900 0.026 0.000 0.996 47 G CA -0.415 44.699 45.100 0.023 0.000 0.626 47 G HN 0.583 nan 8.290 nan 0.000 0.509 48 D N 0.629 121.050 120.400 0.036 0.000 2.399 48 D HA 0.450 5.090 4.640 0.000 0.000 0.241 48 D C 0.550 176.855 176.300 0.009 0.000 1.133 48 D CA 0.141 54.173 54.000 0.052 0.000 0.890 48 D CB 1.762 42.638 40.800 0.127 0.000 1.201 48 D HN 0.201 nan 8.370 nan 0.000 0.432 49 V N 2.431 122.342 119.914 -0.004 0.000 2.427 49 V HA 0.159 4.279 4.120 0.000 0.000 0.286 49 V C 0.292 176.341 176.094 -0.076 0.000 1.034 49 V CA -0.847 61.437 62.300 -0.027 0.000 0.893 49 V CB 1.833 33.650 31.823 -0.011 0.000 0.982 49 V HN 0.237 nan 8.190 nan 0.000 0.452 50 V N 6.879 126.745 119.914 -0.080 0.000 2.455 50 V HA 0.187 4.307 4.120 0.000 0.000 0.273 50 V C 0.928 176.968 176.094 -0.091 0.000 1.045 50 V CA 0.141 62.371 62.300 -0.117 0.000 0.976 50 V CB 0.988 32.751 31.823 -0.100 0.000 0.993 50 V HN 0.742 nan 8.190 nan 0.000 0.475 51 L N 3.607 124.761 121.223 -0.115 0.000 2.357 51 L HA 0.226 4.566 4.340 0.000 0.000 0.211 51 L C 0.870 177.692 176.870 -0.081 0.000 1.075 51 L CA 0.568 55.356 54.840 -0.087 0.000 0.830 51 L CB 0.406 42.408 42.059 -0.094 0.000 0.996 51 L HN 0.815 nan 8.230 nan 0.000 0.467 52 S N -0.615 115.023 115.700 -0.104 0.000 2.550 52 S HA 0.671 5.141 4.470 0.000 0.000 0.270 52 S C -1.009 173.529 174.600 -0.105 0.000 1.145 52 S CA -0.740 57.407 58.200 -0.089 0.000 0.852 52 S CB 2.196 65.347 63.200 -0.082 0.000 1.119 52 S HN 0.035 nan 8.310 nan 0.000 0.465 53 I N 1.524 122.043 120.570 -0.085 0.000 2.478 53 I HA 0.377 4.547 4.170 0.000 0.000 0.287 53 I C -0.912 175.158 176.117 -0.079 0.000 1.042 53 I CA -0.530 60.715 61.300 -0.092 0.000 1.067 53 I CB 1.815 39.773 38.000 -0.070 0.000 1.233 53 I HN 0.748 nan 8.210 nan 0.000 0.431 54 D N 5.430 125.773 120.400 -0.094 0.000 2.692 54 D HA -0.205 4.435 4.640 0.000 0.000 0.233 54 D C 1.165 177.431 176.300 -0.056 0.000 1.172 54 D CA 1.837 55.792 54.000 -0.075 0.000 0.636 54 D CB -0.717 40.046 40.800 -0.062 0.000 1.028 54 D HN 1.178 nan 8.370 nan 0.000 0.419 55 G N -1.232 107.532 108.800 -0.061 0.000 2.179 55 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 55 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 55 G C 0.221 175.097 174.900 -0.041 0.000 0.977 55 G CA 0.248 45.319 45.100 -0.048 0.000 0.641 55 G HN 0.458 nan 8.290 nan 0.000 0.533 56 I N 1.045 121.590 120.570 -0.042 0.000 2.354 56 I HA 0.302 4.473 4.170 0.000 0.000 0.292 56 I C 0.431 176.525 176.117 -0.037 0.000 0.989 56 I CA -1.960 59.320 61.300 -0.033 0.000 1.188 56 I CB 1.115 39.100 38.000 -0.026 0.000 1.342 56 I HN 0.111 nan 8.210 nan 0.000 0.457 57 N N 4.696 123.377 118.700 -0.031 0.000 2.365 57 N HA -0.006 4.734 4.740 0.000 0.000 0.265 57 N C 0.645 176.139 175.510 -0.026 0.000 1.288 57 N CA 0.433 53.465 53.050 -0.030 0.000 0.869 57 N CB 1.011 39.484 38.487 -0.022 0.000 1.071 57 N HN 0.728 nan 8.380 nan 0.000 0.480 58 A N 3.762 126.563 122.820 -0.032 0.000 2.267 58 A HA 0.040 4.360 4.320 0.000 0.000 0.213 58 A C 1.578 179.155 177.584 -0.012 0.000 1.192 58 A CA 0.229 52.251 52.037 -0.026 0.000 0.851 58 A CB -0.033 18.943 19.000 -0.039 0.000 0.881 58 A HN 0.818 nan 8.150 nan 0.000 0.494 59 Q N -0.538 119.256 119.800 -0.011 0.000 2.436 59 Q HA -0.023 4.318 4.340 0.000 0.000 0.209 59 Q C 1.511 177.517 176.000 0.010 0.000 0.965 59 Q CA 0.855 56.657 55.803 -0.001 0.000 0.910 59 Q CB -0.011 28.724 28.738 -0.006 0.000 0.980 59 Q HN 0.615 nan 8.270 nan 0.000 0.491 60 G N -0.384 108.421 108.800 0.008 0.000 3.233 60 G HA2 0.224 4.184 3.960 0.000 0.000 0.234 60 G HA3 0.224 4.184 3.960 0.000 0.000 0.234 60 G C 0.226 175.138 174.900 0.020 0.000 1.137 60 G CA -0.344 44.764 45.100 0.014 0.000 0.763 60 G HN 0.076 nan 8.290 nan 0.000 0.549 61 M N 2.164 121.777 119.600 0.022 0.000 2.235 61 M HA 0.261 4.741 4.480 0.000 0.000 0.351 61 M C 1.075 177.409 176.300 0.058 0.000 1.178 61 M CA -0.385 54.932 55.300 0.028 0.000 1.143 61 M CB 1.292 33.901 32.600 0.014 0.000 1.530 61 M HN 0.159 nan 8.290 nan 0.000 0.461 62 T N -2.446 112.147 114.554 0.065 0.000 2.748 62 T HA 0.009 4.359 4.350 0.000 0.000 0.304 62 T C 0.901 175.696 174.700 0.158 0.000 1.041 62 T CA -0.080 62.090 62.100 0.117 0.000 1.033 62 T CB 0.535 69.459 68.868 0.094 0.000 0.995 62 T HN 0.805 nan 8.240 nan 0.000 0.536 63 H N 0.370 119.546 119.070 0.176 0.000 2.319 63 H HA -0.055 4.501 4.556 0.000 0.000 0.299 63 H C 1.927 177.320 175.328 0.108 0.000 1.092 63 H CA 2.067 58.215 56.048 0.166 0.000 1.302 63 H CB -0.280 29.641 29.762 0.266 0.000 1.373 63 H HN 0.455 nan 8.280 nan 0.000 0.497 64 L N 1.025 122.399 121.223 0.251 0.000 2.012 64 L HA -0.149 4.191 4.340 0.000 0.000 0.210 64 L C 2.037 178.941 176.870 0.056 0.000 1.073 64 L CA 1.961 56.889 54.840 0.147 0.000 0.748 64 L CB -0.688 41.451 42.059 0.134 0.000 0.891 64 L HN 0.402 nan 8.230 nan 0.000 0.431 65 E N -0.456 119.774 120.200 0.050 0.000 2.070 65 E HA -0.281 4.069 4.350 0.000 0.000 0.197 65 E C 2.170 178.769 176.600 -0.001 0.000 1.004 65 E CA 1.465 57.879 56.400 0.024 0.000 0.805 65 E CB -0.397 29.318 29.700 0.025 0.000 0.744 65 E HN 0.672 nan 8.360 nan 0.000 0.451 66 A N 0.984 123.789 122.820 -0.026 0.000 1.902 66 A HA -0.280 4.040 4.320 0.000 0.000 0.217 66 A C 2.136 179.683 177.584 -0.061 0.000 1.181 66 A CA 1.721 53.727 52.037 -0.052 0.000 0.623 66 A CB -0.558 18.390 19.000 -0.087 0.000 0.818 66 A HN 0.257 nan 8.150 nan 0.000 0.443 67 Q N -0.368 119.372 119.800 -0.100 0.000 2.084 67 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 67 Q C 1.732 177.727 176.000 -0.008 0.000 0.978 67 Q CA 1.813 57.577 55.803 -0.066 0.000 0.844 67 Q CB -0.168 28.538 28.738 -0.052 0.000 0.898 67 Q HN 0.638 nan 8.270 nan 0.000 0.426 68 N N 0.601 119.304 118.700 0.005 0.000 2.120 68 N HA -0.161 4.579 4.740 0.000 0.000 0.188 68 N C 1.539 177.061 175.510 0.020 0.000 1.024 68 N CA 1.338 54.399 53.050 0.018 0.000 0.852 68 N CB -0.227 38.272 38.487 0.021 0.000 1.003 68 N HN 0.132 nan 8.380 nan 0.000 0.424 69 K N 1.137 121.544 120.400 0.010 0.000 2.057 69 K HA 0.066 4.386 4.320 0.000 0.000 0.207 69 K C 1.892 178.504 176.600 0.020 0.000 1.049 69 K CA 0.876 57.168 56.287 0.009 0.000 0.931 69 K CB -0.351 32.146 32.500 -0.006 0.000 0.714 69 K HN 0.133 nan 8.250 nan 0.000 0.440 70 I N 0.627 121.212 120.570 0.026 0.000 2.202 70 I HA -0.257 3.913 4.170 0.000 0.000 0.242 70 I C 2.046 178.249 176.117 0.143 0.000 1.091 70 I CA 1.343 62.678 61.300 0.058 0.000 1.368 70 I CB -0.186 37.852 38.000 0.063 0.000 1.058 70 I HN 0.114 nan 8.210 nan 0.000 0.410 71 K N 0.603 121.063 120.400 0.101 0.000 2.280 71 K HA -0.095 4.225 4.320 0.000 0.000 0.202 71 K C 1.860 178.519 176.600 0.098 0.000 1.047 71 K CA 1.264 57.613 56.287 0.102 0.000 0.942 71 K CB -0.324 32.206 32.500 0.051 0.000 0.739 71 K HN 0.451 nan 8.250 nan 0.000 0.457 72 G N 0.583 109.431 108.800 0.079 0.000 2.985 72 G HA2 -0.091 3.869 3.960 0.000 0.000 0.209 72 G HA3 -0.091 3.869 3.960 0.000 0.000 0.209 72 G C 0.231 175.177 174.900 0.077 0.000 1.165 72 G CA -0.442 44.696 45.100 0.064 0.000 0.776 72 G HN 0.285 nan 8.290 nan 0.000 0.541 73 C N 1.677 121.046 119.300 0.116 0.000 2.596 73 C HA 0.292 4.752 4.460 0.000 0.000 0.414 73 C C 2.256 177.330 174.990 0.139 0.000 1.396 73 C CA 0.791 59.882 59.018 0.121 0.000 1.698 73 C CB 0.047 27.892 27.740 0.176 0.000 2.572 73 C HN 0.426 nan 8.230 nan 0.000 0.604 74 T N 4.099 118.710 114.554 0.095 0.000 2.809 74 T HA 0.185 4.535 4.350 0.000 0.000 0.260 74 T C 1.253 176.018 174.700 0.108 0.000 1.039 74 T CA 1.344 63.493 62.100 0.083 0.000 1.141 74 T CB -0.103 68.795 68.868 0.051 0.000 0.869 74 T HN 0.947 nan 8.240 nan 0.000 0.437 75 G N 0.606 109.477 108.800 0.120 0.000 3.088 75 G HA2 0.434 4.394 3.960 0.000 0.000 0.197 75 G HA3 0.434 4.394 3.960 0.000 0.000 0.197 75 G C -0.435 174.587 174.900 0.203 0.000 1.611 75 G CA -0.354 44.824 45.100 0.129 0.000 0.771 75 G HN 0.305 nan 8.290 nan 0.000 0.789 76 S N 0.184 115.956 115.700 0.120 0.000 2.565 76 S HA 0.421 4.891 4.470 0.000 0.000 0.276 76 S C -0.471 174.066 174.600 -0.105 0.000 1.326 76 S CA -0.297 57.950 58.200 0.078 0.000 1.045 76 S CB 1.446 64.665 63.200 0.033 0.000 0.918 76 S HN 0.447 nan 8.310 nan 0.000 0.505 77 L N 4.561 125.528 121.223 -0.427 0.000 2.260 77 L HA 0.385 4.725 4.340 0.000 0.000 0.289 77 L C -0.661 175.982 176.870 -0.379 0.000 1.057 77 L CA 0.012 54.469 54.840 -0.639 0.000 0.811 77 L CB 0.144 41.288 42.059 -1.524 0.000 1.184 77 L HN 0.469 nan 8.230 nan 0.000 0.429 78 N N 6.996 125.544 118.700 -0.253 0.000 2.392 78 N HA 0.593 5.333 4.740 0.000 0.000 0.283 78 N C -1.002 174.394 175.510 -0.190 0.000 1.003 78 N CA -0.286 52.655 53.050 -0.181 0.000 0.892 78 N CB 1.975 40.391 38.487 -0.119 0.000 1.193 78 N HN 0.602 nan 8.380 nan 0.000 0.487 79 M N 0.496 119.977 119.600 -0.200 0.000 2.531 79 M HA 0.350 4.830 4.480 0.000 0.000 0.286 79 M C -0.678 175.479 176.300 -0.239 0.000 1.232 79 M CA -0.602 54.568 55.300 -0.217 0.000 0.877 79 M CB 2.634 35.073 32.600 -0.269 0.000 1.726 79 M HN 0.181 nan 8.290 nan 0.000 0.463 80 T N 2.583 116.996 114.554 -0.235 0.000 2.855 80 T HA 0.833 5.183 4.350 0.000 0.000 0.281 80 T C -0.999 173.495 174.700 -0.345 0.000 1.007 80 T CA -0.538 61.390 62.100 -0.287 0.000 1.009 80 T CB 1.295 70.051 68.868 -0.186 0.000 0.983 80 T HN 0.361 nan 8.240 nan 0.000 0.455 81 L N 1.946 122.852 121.223 -0.528 0.000 2.376 81 L HA 0.569 4.909 4.340 0.000 0.000 0.258 81 L C -0.284 176.388 176.870 -0.330 0.000 1.013 81 L CA -0.823 53.721 54.840 -0.493 0.000 0.822 81 L CB 2.147 43.789 42.059 -0.694 0.000 1.388 81 L HN 0.511 nan 8.230 nan 0.000 0.413 82 Q N 1.724 121.453 119.800 -0.119 0.000 2.293 82 Q HA 0.432 4.772 4.340 0.000 0.000 0.261 82 Q C -0.831 175.234 176.000 0.108 0.000 0.960 82 Q CA -0.912 54.896 55.803 0.009 0.000 0.882 82 Q CB 1.202 29.936 28.738 -0.007 0.000 1.275 82 Q HN 0.375 nan 8.270 nan 0.000 0.445 83 R N 2.905 123.510 120.500 0.175 0.000 2.449 83 R HA 0.070 4.410 4.340 0.000 0.000 0.296 83 R C -0.413 175.928 176.300 0.068 0.000 1.047 83 R CA 0.278 56.465 56.100 0.145 0.000 1.018 83 R CB 0.528 30.878 30.300 0.082 0.000 0.962 83 R HN 0.712 nan 8.270 nan 0.000 0.428 84 E N 0.591 120.824 120.200 0.054 0.000 3.067 84 E HA 0.061 4.411 4.350 0.000 0.000 0.188 84 E C 0.101 176.713 176.600 0.020 0.000 0.964 84 E CA 0.058 56.476 56.400 0.030 0.000 1.286 84 E CB 0.754 30.470 29.700 0.027 0.000 1.051 84 E HN 0.571 nan 8.360 nan 0.000 0.465 85 S N -1.186 114.523 115.700 0.015 0.000 2.540 85 S HA 0.170 4.640 4.470 0.000 0.000 0.222 85 S C 0.496 175.093 174.600 -0.005 0.000 1.008 85 S CA -0.402 57.800 58.200 0.004 0.000 0.939 85 S CB 0.647 63.847 63.200 -0.001 0.000 0.865 85 S HN -0.043 nan 8.310 nan 0.000 0.499 86 D N 2.559 122.955 120.400 -0.006 0.000 2.325 86 D HA 0.392 5.032 4.640 0.000 0.000 0.251 86 D C -0.046 176.252 176.300 -0.003 0.000 1.196 86 D CA 0.031 54.025 54.000 -0.009 0.000 0.866 86 D CB 1.309 42.102 40.800 -0.012 0.000 1.101 86 D HN 0.297 nan 8.370 nan 0.000 0.476 87 L N 0.000 121.221 121.223 -0.004 0.000 2.949 87 L HA 0.000 4.340 4.340 0.000 0.000 0.249 87 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 87 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 87 L HN 0.000 nan 8.230 nan 0.000 0.502