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_D 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 0.000 174.610 174.600 0.016 0.000 1.055 0 S CA 0.000 58.207 58.200 0.012 0.000 1.107 0 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1 M N 2.011 121.619 119.600 0.014 0.000 2.195 1 M HA -0.018 4.461 4.480 -0.003 0.000 0.260 1 M C 2.099 178.416 176.300 0.028 0.000 1.066 1 M CA 3.136 58.446 55.300 0.016 0.000 1.089 1 M CB -2.144 30.462 32.600 0.010 0.000 1.377 1 M HN 1.419 nan 8.290 nan 0.000 0.411 2 S N -0.720 115.000 115.700 0.034 0.000 2.603 2 S HA 0.062 4.530 4.470 -0.003 0.000 0.220 2 S C 0.722 175.396 174.600 0.123 0.000 0.967 2 S CA 0.047 58.279 58.200 0.053 0.000 0.920 2 S CB -0.882 62.338 63.200 0.035 0.000 0.773 2 S HN 0.734 nan 8.310 nan 0.000 0.529 3 N N 2.611 121.369 118.700 0.097 0.000 2.374 3 N HA 0.316 5.054 4.740 -0.003 0.000 0.241 3 N C -0.493 175.113 175.510 0.159 0.000 1.262 3 N CA 0.281 53.390 53.050 0.098 0.000 0.880 3 N CB 0.002 38.492 38.487 0.006 0.000 1.105 3 N HN 0.670 nan 8.380 nan 0.000 0.438 4 Y N -2.904 117.372 120.300 -0.040 0.000 2.609 4 Y HA 0.678 5.227 4.550 -0.002 0.000 0.336 4 Y C -1.036 174.832 175.900 -0.055 0.000 1.129 4 Y CA -1.137 56.938 58.100 -0.043 0.000 1.040 4 Y CB 0.758 39.193 38.460 -0.042 0.000 1.310 4 Y HN 0.276 nan 8.280 nan 0.000 0.460 5 S N 1.340 117.038 115.700 -0.004 0.000 2.532 5 S HA 0.802 5.271 4.470 -0.003 0.000 0.301 5 S C -0.823 173.776 174.600 -0.001 0.000 1.083 5 S CA -0.512 57.629 58.200 -0.098 0.000 1.025 5 S CB 1.719 64.883 63.200 -0.061 0.000 1.056 5 S HN 1.183 nan 8.310 nan 0.000 0.494 6 V N -0.262 119.608 119.914 -0.074 0.000 2.914 6 V HA 0.937 5.055 4.120 -0.003 0.000 0.314 6 V C -0.419 175.631 176.094 -0.073 0.000 1.084 6 V CA -0.582 61.700 62.300 -0.031 0.000 0.963 6 V CB 1.902 33.710 31.823 -0.025 0.000 1.025 6 V HN 0.721 nan 8.190 nan 0.000 0.432 7 S N 4.063 119.738 115.700 -0.042 0.000 2.652 7 S HA 0.620 5.088 4.470 -0.003 0.000 0.252 7 S C -0.749 173.838 174.600 -0.022 0.000 1.219 7 S CA -0.613 57.555 58.200 -0.054 0.000 1.151 7 S CB -0.038 63.144 63.200 -0.031 0.000 1.080 7 S HN 0.762 nan 8.310 nan 0.000 0.481 8 L N 3.763 124.956 121.223 -0.051 0.000 2.350 8 L HA 0.562 4.900 4.340 -0.003 0.000 0.275 8 L C -0.084 176.882 176.870 0.159 0.000 1.099 8 L CA -0.991 53.890 54.840 0.068 0.000 0.808 8 L CB 1.299 43.426 42.059 0.114 0.000 1.149 8 L HN 0.239 nan 8.230 nan 0.000 0.442 9 V N 2.092 122.144 119.914 0.231 0.000 2.461 9 V HA 0.335 4.454 4.120 -0.003 0.000 0.275 9 V C 0.968 177.273 176.094 0.351 0.000 1.047 9 V CA -0.412 62.025 62.300 0.229 0.000 0.955 9 V CB 0.968 32.871 31.823 0.133 0.000 0.988 9 V HN 0.921 nan 8.190 nan 0.000 0.471 10 G N 5.876 114.894 108.800 0.363 0.000 2.621 10 G HA2 0.515 4.474 3.960 -0.003 0.000 0.271 10 G HA3 0.515 4.474 3.960 -0.003 0.000 0.271 10 G C -2.207 172.707 174.900 0.022 0.000 1.236 10 G CA -0.750 44.477 45.100 0.212 0.000 0.958 10 G HN 0.633 nan 8.290 nan 0.000 0.512 11 P HA 0.451 nan 4.420 nan 0.000 0.278 11 P C -0.015 176.896 177.300 -0.650 0.000 1.266 11 P CA -0.268 62.667 63.100 -0.275 0.000 0.807 11 P CB 1.143 32.734 31.700 -0.182 0.000 1.094 12 A N 1.904 124.079 122.820 -1.075 0.000 2.409 12 A HA 0.353 4.671 4.320 -0.003 0.000 0.246 12 A C -1.810 175.432 177.584 -0.570 0.000 1.099 12 A CA -0.681 50.587 52.037 -1.280 0.000 0.789 12 A CB -1.975 16.260 19.000 -1.274 0.000 1.053 12 A HN 0.465 nan 8.150 nan 0.000 0.503 13 P HA 0.093 nan 4.420 nan 0.000 0.268 13 P C -0.358 176.737 177.300 -0.341 0.000 1.204 13 P CA 0.101 62.969 63.100 -0.388 0.000 0.768 13 P CB 0.255 31.850 31.700 -0.175 0.000 0.842 14 W N 1.764 123.073 121.300 0.016 0.000 2.770 14 W HA 0.217 4.875 4.660 -0.003 0.000 0.256 14 W C 1.390 178.029 176.519 0.199 0.000 1.291 14 W CA 0.318 57.742 57.345 0.131 0.000 1.396 14 W CB -0.188 29.423 29.460 0.252 0.000 1.114 14 W HN 0.626 nan 8.180 nan 0.000 0.637 15 G N 0.748 109.698 108.800 0.249 0.000 2.165 15 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.226 15 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.226 15 G C -0.502 174.590 174.900 0.320 0.000 1.035 15 G CA -0.050 45.178 45.100 0.214 0.000 0.744 15 G HN 0.439 nan 8.290 nan 0.000 0.501 16 F N -1.965 118.054 119.950 0.115 0.000 2.662 16 F HA 0.896 5.422 4.527 -0.003 0.000 0.312 16 F C -0.444 175.401 175.800 0.074 0.000 1.113 16 F CA -1.942 56.108 58.000 0.084 0.000 0.951 16 F CB 1.090 40.138 39.000 0.080 0.000 1.344 16 F HN 0.107 nan 8.300 nan 0.000 0.462 17 R N 1.538 122.134 120.500 0.160 0.000 2.854 17 R HA 0.761 5.099 4.340 -0.003 0.000 0.271 17 R C -1.539 174.894 176.300 0.222 0.000 0.996 17 R CA -1.128 55.019 56.100 0.077 0.000 0.961 17 R CB 2.664 33.002 30.300 0.063 0.000 1.182 17 R HN 0.691 nan 8.270 nan 0.000 0.479 18 L N 1.350 122.662 121.223 0.149 0.000 2.330 18 L HA 0.496 4.835 4.340 -0.003 0.000 0.271 18 L C -0.105 176.891 176.870 0.211 0.000 1.013 18 L CA -0.758 54.166 54.840 0.140 0.000 0.816 18 L CB 1.901 43.948 42.059 -0.020 0.000 1.287 18 L HN 0.415 nan 8.230 nan 0.000 0.435 19 Q N -0.070 119.821 119.800 0.152 0.000 2.458 19 Q HA 0.708 5.046 4.340 -0.003 0.000 0.282 19 Q C -0.079 175.976 176.000 0.091 0.000 1.106 19 Q CA -0.215 55.659 55.803 0.118 0.000 0.814 19 Q CB 2.604 31.327 28.738 -0.026 0.000 1.425 19 Q HN 0.838 nan 8.270 nan 0.000 0.437 20 G N -0.264 108.501 108.800 -0.059 0.000 2.527 20 G HA2 0.227 4.186 3.960 -0.003 0.000 0.227 20 G HA3 0.227 4.186 3.960 -0.003 0.000 0.227 20 G C -0.006 175.063 174.900 0.282 0.000 1.291 20 G CA -0.299 44.787 45.100 -0.024 0.000 0.904 20 G HN 1.491 nan 8.290 nan 0.000 0.577 21 G N -1.806 107.150 108.800 0.260 0.000 2.479 21 G HA2 0.418 4.376 3.960 -0.003 0.000 0.686 21 G HA3 0.418 4.376 3.960 -0.003 0.000 0.686 21 G C 0.403 175.466 174.900 0.272 0.000 1.295 21 G CA 0.653 45.920 45.100 0.278 0.000 0.922 21 G HN 1.932 nan 8.290 nan 0.000 0.582 22 K N 0.320 120.818 120.400 0.164 0.000 2.147 22 K HA -0.076 4.242 4.320 -0.003 0.000 0.205 22 K C 2.175 178.802 176.600 0.045 0.000 1.049 22 K CA 2.624 58.965 56.287 0.091 0.000 0.936 22 K CB -0.346 32.185 32.500 0.051 0.000 0.722 22 K HN 0.603 nan 8.250 nan 0.000 0.446 23 D N -0.640 119.758 120.400 -0.002 0.000 2.263 23 D HA -0.191 4.448 4.640 -0.003 0.000 0.208 23 D C 1.045 177.100 176.300 -0.408 0.000 0.971 23 D CA 1.068 54.924 54.000 -0.240 0.000 0.867 23 D CB -0.448 40.131 40.800 -0.369 0.000 0.929 23 D HN 0.355 nan 8.370 nan 0.000 0.492 24 F N -0.196 119.771 119.950 0.029 0.000 2.678 24 F HA 0.250 4.778 4.527 0.000 0.000 0.305 24 F C 0.109 175.921 175.800 0.021 0.000 1.090 24 F CA -0.550 57.463 58.000 0.021 0.000 1.272 24 F CB -0.585 38.431 39.000 0.026 0.000 1.060 24 F HN -0.233 nan 8.300 nan 0.000 0.576 25 N N 0.834 119.623 118.700 0.149 0.000 2.740 25 N HA -0.211 4.527 4.740 -0.003 0.000 0.248 25 N C -0.675 174.900 175.510 0.109 0.000 1.062 25 N CA 0.453 53.562 53.050 0.098 0.000 0.704 25 N CB -1.066 37.458 38.487 0.063 0.000 0.968 25 N HN 0.267 nan 8.380 nan 0.000 0.547 26 M N -0.370 119.314 119.600 0.141 0.000 2.572 26 M HA 0.522 5.001 4.480 -0.003 0.000 0.299 26 M C -2.418 173.935 176.300 0.088 0.000 1.205 26 M CA -1.975 53.388 55.300 0.105 0.000 0.876 26 M CB 2.131 34.795 32.600 0.105 0.000 1.728 26 M HN -0.242 nan 8.290 nan 0.000 0.458 27 P HA 0.161 nan 4.420 nan 0.000 0.269 27 P C -1.061 176.267 177.300 0.046 0.000 1.215 27 P CA -0.125 62.999 63.100 0.041 0.000 0.780 27 P CB 0.387 32.100 31.700 0.021 0.000 0.898 28 L N 2.020 123.265 121.223 0.036 0.000 2.418 28 L HA 0.247 4.585 4.340 -0.003 0.000 0.274 28 L C 1.088 177.966 176.870 0.012 0.000 1.135 28 L CA 0.330 55.187 54.840 0.028 0.000 0.870 28 L CB -0.015 42.047 42.059 0.004 0.000 1.154 28 L HN 0.504 nan 8.230 nan 0.000 0.462 29 T N 0.674 115.242 114.554 0.023 0.000 2.907 29 T HA 0.528 4.877 4.350 -0.003 0.000 0.292 29 T C -0.158 174.569 174.700 0.044 0.000 1.043 29 T CA -0.966 61.146 62.100 0.019 0.000 1.003 29 T CB 1.856 70.734 68.868 0.018 0.000 1.084 29 T HN 0.138 nan 8.240 nan 0.000 0.483 30 I N 3.700 124.292 120.570 0.036 0.000 2.505 30 I HA 0.117 4.285 4.170 -0.003 0.000 0.287 30 I C 1.547 177.712 176.117 0.080 0.000 1.104 30 I CA 0.118 61.463 61.300 0.076 0.000 1.387 30 I CB 0.431 38.448 38.000 0.028 0.000 1.404 30 I HN 1.037 nan 8.210 nan 0.000 0.528 31 S N 3.146 118.909 115.700 0.106 0.000 2.502 31 S HA 0.142 4.611 4.470 -0.003 0.000 0.215 31 S C 0.696 175.340 174.600 0.074 0.000 1.009 31 S CA -0.264 57.979 58.200 0.073 0.000 0.908 31 S CB 0.570 63.807 63.200 0.061 0.000 0.801 31 S HN 0.597 nan 8.310 nan 0.000 0.505 32 S N -0.213 115.551 115.700 0.107 0.000 2.550 32 S HA 0.735 5.203 4.470 -0.003 0.000 0.270 32 S C -1.934 172.748 174.600 0.137 0.000 1.145 32 S CA -0.811 57.446 58.200 0.095 0.000 0.852 32 S CB 1.267 64.511 63.200 0.074 0.000 1.119 32 S HN 0.384 nan 8.310 nan 0.000 0.465 33 L N 2.885 124.173 121.223 0.109 0.000 2.408 33 L HA 0.568 4.907 4.340 -0.003 0.000 0.268 33 L C -0.362 176.565 176.870 0.095 0.000 0.986 33 L CA -0.827 54.091 54.840 0.129 0.000 0.820 33 L CB 2.161 44.282 42.059 0.103 0.000 1.303 33 L HN 0.627 nan 8.230 nan 0.000 0.411 34 K N 1.816 122.278 120.400 0.103 0.000 2.322 34 K HA 0.064 4.383 4.320 -0.003 0.000 0.283 34 K C -0.411 176.227 176.600 0.063 0.000 1.042 34 K CA -0.519 55.811 56.287 0.071 0.000 0.958 34 K CB 0.728 33.269 32.500 0.068 0.000 0.984 34 K HN 0.434 nan 8.250 nan 0.000 0.473 35 D N 3.216 123.643 120.400 0.044 0.000 2.434 35 D HA 0.056 4.694 4.640 -0.003 0.000 0.252 35 D C 0.921 177.242 176.300 0.035 0.000 1.185 35 D CA 1.630 55.651 54.000 0.035 0.000 0.886 35 D CB 0.429 41.244 40.800 0.025 0.000 1.148 35 D HN 0.838 nan 8.370 nan 0.000 0.483 36 G N 2.658 111.480 108.800 0.037 0.000 2.189 36 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.267 36 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.267 36 G C 0.787 175.716 174.900 0.047 0.000 0.975 36 G CA 0.341 45.463 45.100 0.035 0.000 0.644 36 G HN 0.818 nan 8.290 nan 0.000 0.537 37 G N -0.809 108.029 108.800 0.063 0.000 2.651 37 G HA2 0.469 4.427 3.960 -0.003 0.000 0.260 37 G HA3 0.469 4.427 3.960 -0.003 0.000 0.260 37 G C 0.948 175.915 174.900 0.113 0.000 1.216 37 G CA 0.413 45.565 45.100 0.088 0.000 0.913 37 G HN 0.366 nan 8.290 nan 0.000 0.535 38 K N 0.048 120.541 120.400 0.156 0.000 2.057 38 K HA -0.029 4.289 4.320 -0.003 0.000 0.206 38 K C 2.850 179.552 176.600 0.170 0.000 1.050 38 K CA 1.265 57.660 56.287 0.179 0.000 0.935 38 K CB -0.133 32.529 32.500 0.270 0.000 0.715 38 K HN 0.421 nan 8.250 nan 0.000 0.439 39 A N 1.511 124.458 122.820 0.211 0.000 1.902 39 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 39 A C 2.379 180.011 177.584 0.080 0.000 1.181 39 A CA 1.841 53.955 52.037 0.127 0.000 0.623 39 A CB -0.760 18.329 19.000 0.148 0.000 0.818 39 A HN 0.322 nan 8.150 nan 0.000 0.443 40 A N -0.692 122.183 122.820 0.092 0.000 1.902 40 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 40 A C 2.096 179.704 177.584 0.040 0.000 1.181 40 A CA 1.596 53.668 52.037 0.058 0.000 0.623 40 A CB -0.577 18.459 19.000 0.060 0.000 0.818 40 A HN 0.647 nan 8.150 nan 0.000 0.443 41 Q N -0.914 118.917 119.800 0.052 0.000 2.291 41 Q HA -0.010 4.328 4.340 -0.003 0.000 0.205 41 Q C 1.914 177.933 176.000 0.031 0.000 0.970 41 Q CA 0.996 56.822 55.803 0.039 0.000 0.876 41 Q CB -0.257 28.509 28.738 0.048 0.000 0.935 41 Q HN 0.668 nan 8.270 nan 0.000 0.455 42 A N 0.900 123.745 122.820 0.042 0.000 2.278 42 A HA 0.006 4.324 4.320 -0.003 0.000 0.212 42 A C 0.504 178.098 177.584 0.017 0.000 1.213 42 A CA 0.252 52.311 52.037 0.038 0.000 0.840 42 A CB -0.065 18.967 19.000 0.054 0.000 0.866 42 A HN 0.451 nan 8.150 nan 0.000 0.489 43 N N -1.619 117.074 118.700 -0.012 0.000 2.818 43 N HA -0.139 4.599 4.740 -0.003 0.000 0.250 43 N C -0.383 175.062 175.510 -0.109 0.000 1.108 43 N CA 0.858 53.860 53.050 -0.079 0.000 0.745 43 N CB -2.050 36.355 38.487 -0.136 0.000 1.104 43 N HN 0.179 nan 8.380 nan 0.000 0.557 44 V N 0.803 120.725 119.914 0.014 0.000 2.740 44 V HA 0.186 4.305 4.120 -0.003 0.000 0.303 44 V C 1.134 177.241 176.094 0.021 0.000 1.054 44 V CA 0.475 62.821 62.300 0.078 0.000 1.106 44 V CB 0.990 32.828 31.823 0.025 0.000 0.957 44 V HN 0.160 nan 8.190 nan 0.000 0.486 45 R N 3.384 123.907 120.500 0.038 0.000 2.686 45 R HA 0.565 4.903 4.340 -0.003 0.000 0.286 45 R C -0.754 175.566 176.300 0.033 0.000 0.969 45 R CA -0.938 55.173 56.100 0.017 0.000 0.898 45 R CB 2.051 32.346 30.300 -0.009 0.000 1.183 45 R HN 0.583 nan 8.270 nan 0.000 0.456 46 I N 2.003 122.592 120.570 0.031 0.000 2.752 46 I HA -0.100 4.068 4.170 -0.003 0.000 0.289 46 I C 1.354 177.489 176.117 0.029 0.000 1.197 46 I CA 1.629 62.951 61.300 0.036 0.000 1.432 46 I CB 0.489 38.511 38.000 0.036 0.000 1.359 46 I HN 1.069 nan 8.210 nan 0.000 0.571 47 G N 3.986 112.803 108.800 0.029 0.000 2.254 47 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.225 47 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.225 47 G C 0.041 174.957 174.900 0.026 0.000 1.003 47 G CA -0.400 44.714 45.100 0.024 0.000 0.622 47 G HN 0.580 nan 8.290 nan 0.000 0.507 48 D N 0.777 121.199 120.400 0.036 0.000 2.423 48 D HA 0.419 5.057 4.640 -0.003 0.000 0.238 48 D C 0.723 177.025 176.300 0.005 0.000 1.142 48 D CA 0.108 54.136 54.000 0.046 0.000 0.884 48 D CB 1.645 42.511 40.800 0.110 0.000 1.199 48 D HN 0.215 nan 8.370 nan 0.000 0.438 49 V N 2.283 122.191 119.914 -0.010 0.000 2.465 49 V HA 0.110 4.229 4.120 -0.003 0.000 0.279 49 V C 0.386 176.431 176.094 -0.082 0.000 1.045 49 V CA -0.760 61.521 62.300 -0.032 0.000 0.938 49 V CB 1.721 33.532 31.823 -0.020 0.000 0.986 49 V HN 0.229 nan 8.190 nan 0.000 0.467 50 V N 7.027 126.891 119.914 -0.083 0.000 2.405 50 V HA 0.162 4.281 4.120 -0.003 0.000 0.264 50 V C 1.022 177.059 176.094 -0.095 0.000 1.048 50 V CA 0.088 62.317 62.300 -0.119 0.000 0.966 50 V CB 0.795 32.558 31.823 -0.099 0.000 1.015 50 V HN 0.741 nan 8.190 nan 0.000 0.477 51 L N 3.603 124.754 121.223 -0.121 0.000 2.162 51 L HA 0.131 4.469 4.340 -0.003 0.000 0.205 51 L C 0.997 177.817 176.870 -0.084 0.000 1.086 51 L CA 0.863 55.647 54.840 -0.093 0.000 0.778 51 L CB 0.126 42.123 42.059 -0.104 0.000 0.928 51 L HN 0.819 nan 8.230 nan 0.000 0.446 52 S N -0.987 114.650 115.700 -0.106 0.000 2.550 52 S HA 0.643 5.111 4.470 -0.003 0.000 0.270 52 S C -0.997 173.541 174.600 -0.104 0.000 1.145 52 S CA -0.783 57.364 58.200 -0.089 0.000 0.852 52 S CB 2.132 65.281 63.200 -0.084 0.000 1.119 52 S HN 0.029 nan 8.310 nan 0.000 0.465 53 I N 1.805 122.325 120.570 -0.082 0.000 2.478 53 I HA 0.403 4.571 4.170 -0.003 0.000 0.287 53 I C -0.615 175.456 176.117 -0.078 0.000 1.042 53 I CA -0.242 61.006 61.300 -0.088 0.000 1.067 53 I CB 1.782 39.745 38.000 -0.062 0.000 1.233 53 I HN 1.005 nan 8.210 nan 0.000 0.431 54 D N 5.230 125.574 120.400 -0.095 0.000 2.708 54 D HA -0.201 4.438 4.640 -0.003 0.000 0.236 54 D C 1.127 177.393 176.300 -0.056 0.000 1.146 54 D CA 1.732 55.687 54.000 -0.075 0.000 0.662 54 D CB -0.680 40.084 40.800 -0.060 0.000 1.059 54 D HN 1.116 nan 8.370 nan 0.000 0.428 55 G N -1.243 107.520 108.800 -0.062 0.000 2.205 55 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.261 55 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.261 55 G C 0.508 175.383 174.900 -0.043 0.000 0.980 55 G CA 0.324 45.394 45.100 -0.050 0.000 0.632 55 G HN 0.609 nan 8.290 nan 0.000 0.533 56 I N 1.229 121.774 120.570 -0.042 0.000 2.336 56 I HA 0.251 4.419 4.170 -0.003 0.000 0.292 56 I C 0.486 176.581 176.117 -0.036 0.000 0.991 56 I CA -1.068 60.212 61.300 -0.033 0.000 1.227 56 I CB 1.277 39.262 38.000 -0.025 0.000 1.366 56 I HN 0.071 nan 8.210 nan 0.000 0.466 57 N N 4.675 123.357 118.700 -0.031 0.000 2.365 57 N HA -0.038 4.701 4.740 -0.003 0.000 0.265 57 N C 0.628 176.122 175.510 -0.026 0.000 1.288 57 N CA 0.397 53.429 53.050 -0.030 0.000 0.869 57 N CB 1.222 39.696 38.487 -0.022 0.000 1.071 57 N HN 0.787 nan 8.380 nan 0.000 0.480 58 A N 3.832 126.634 122.820 -0.031 0.000 2.178 58 A HA -0.014 4.304 4.320 -0.003 0.000 0.211 58 A C 1.620 179.198 177.584 -0.009 0.000 1.157 58 A CA 0.480 52.503 52.037 -0.023 0.000 0.780 58 A CB -0.037 18.942 19.000 -0.035 0.000 0.828 58 A HN 0.812 nan 8.150 nan 0.000 0.476 59 Q N -0.603 119.191 119.800 -0.010 0.000 2.488 59 Q HA 0.037 4.375 4.340 -0.003 0.000 0.211 59 Q C 1.397 177.404 176.000 0.012 0.000 0.967 59 Q CA 0.866 56.669 55.803 -0.000 0.000 0.926 59 Q CB 0.003 28.737 28.738 -0.006 0.000 0.992 59 Q HN 0.580 nan 8.270 nan 0.000 0.506 60 G N -0.702 108.105 108.800 0.011 0.000 3.519 60 G HA2 0.269 4.227 3.960 -0.003 0.000 0.269 60 G HA3 0.269 4.227 3.960 -0.003 0.000 0.269 60 G C 0.034 174.947 174.900 0.023 0.000 1.028 60 G CA -0.398 44.713 45.100 0.017 0.000 0.809 60 G HN 0.089 nan 8.290 nan 0.000 0.521 61 M N 2.268 121.883 119.600 0.025 0.000 2.233 61 M HA 0.250 4.728 4.480 -0.003 0.000 0.350 61 M C 1.187 177.522 176.300 0.058 0.000 1.176 61 M CA -0.245 55.073 55.300 0.030 0.000 1.150 61 M CB 1.108 33.720 32.600 0.019 0.000 1.530 61 M HN 0.191 nan 8.290 nan 0.000 0.459 62 T N -2.328 112.265 114.554 0.065 0.000 2.802 62 T HA 0.021 4.369 4.350 -0.003 0.000 0.305 62 T C 0.892 175.688 174.700 0.161 0.000 1.053 62 T CA -0.137 62.029 62.100 0.111 0.000 1.058 62 T CB 0.556 69.472 68.868 0.080 0.000 0.988 62 T HN 0.792 nan 8.240 nan 0.000 0.539 63 H N 0.402 119.562 119.070 0.150 0.000 2.319 63 H HA -0.058 4.496 4.556 -0.003 0.000 0.299 63 H C 1.925 177.314 175.328 0.101 0.000 1.092 63 H CA 2.064 58.205 56.048 0.155 0.000 1.302 63 H CB -0.245 29.675 29.762 0.262 0.000 1.373 63 H HN 0.454 nan 8.280 nan 0.000 0.497 64 L N 0.996 122.384 121.223 0.275 0.000 2.079 64 L HA -0.143 4.196 4.340 -0.003 0.000 0.210 64 L C 1.984 178.903 176.870 0.081 0.000 1.081 64 L CA 1.839 56.778 54.840 0.164 0.000 0.752 64 L CB -0.584 41.549 42.059 0.125 0.000 0.896 64 L HN 0.386 nan 8.230 nan 0.000 0.433 65 E N -0.704 119.536 120.200 0.066 0.000 2.051 65 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 65 E C 2.193 178.804 176.600 0.019 0.000 0.991 65 E CA 1.214 57.636 56.400 0.037 0.000 0.799 65 E CB -0.305 29.415 29.700 0.033 0.000 0.748 65 E HN 0.648 nan 8.360 nan 0.000 0.449 66 A N 0.948 123.769 122.820 0.002 0.000 1.902 66 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 66 A C 2.100 179.671 177.584 -0.022 0.000 1.181 66 A CA 1.559 53.583 52.037 -0.022 0.000 0.623 66 A CB -0.517 18.448 19.000 -0.059 0.000 0.818 66 A HN 0.206 nan 8.150 nan 0.000 0.443 67 Q N -0.433 119.342 119.800 -0.041 0.000 2.061 67 Q HA -0.226 4.112 4.340 -0.003 0.000 0.204 67 Q C 1.793 177.804 176.000 0.018 0.000 0.984 67 Q CA 1.833 57.624 55.803 -0.020 0.000 0.846 67 Q CB -0.146 28.599 28.738 0.011 0.000 0.902 67 Q HN 0.659 nan 8.270 nan 0.000 0.421 68 N N 0.468 119.184 118.700 0.028 0.000 2.188 68 N HA -0.152 4.586 4.740 -0.003 0.000 0.184 68 N C 1.459 176.989 175.510 0.035 0.000 1.018 68 N CA 1.115 54.185 53.050 0.034 0.000 0.858 68 N CB -0.194 38.312 38.487 0.032 0.000 0.989 68 N HN 0.212 nan 8.380 nan 0.000 0.426 69 K N 0.857 121.272 120.400 0.025 0.000 2.032 69 K HA -0.015 4.304 4.320 -0.003 0.000 0.209 69 K C 1.962 178.583 176.600 0.035 0.000 1.048 69 K CA 0.983 57.283 56.287 0.021 0.000 0.927 69 K CB -0.111 32.392 32.500 0.005 0.000 0.712 69 K HN 0.071 nan 8.250 nan 0.000 0.441 70 I N 0.905 121.500 120.570 0.043 0.000 2.252 70 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 70 I C 2.176 178.404 176.117 0.186 0.000 1.102 70 I CA 1.265 62.610 61.300 0.074 0.000 1.385 70 I CB -0.133 37.914 38.000 0.077 0.000 1.064 70 I HN 0.141 nan 8.210 nan 0.000 0.414 71 K N 0.632 121.112 120.400 0.134 0.000 2.147 71 K HA -0.118 4.200 4.320 -0.003 0.000 0.205 71 K C 2.027 178.705 176.600 0.130 0.000 1.049 71 K CA 1.380 57.747 56.287 0.133 0.000 0.936 71 K CB -0.386 32.154 32.500 0.066 0.000 0.722 71 K HN 0.444 nan 8.250 nan 0.000 0.446 72 G N 0.541 109.403 108.800 0.103 0.000 2.650 72 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.214 72 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.214 72 G C 0.356 175.321 174.900 0.109 0.000 1.136 72 G CA -0.118 45.033 45.100 0.084 0.000 0.789 72 G HN 0.226 nan 8.290 nan 0.000 0.536 73 C N 1.185 120.580 119.300 0.158 0.000 2.601 73 C HA 0.514 4.972 4.460 -0.003 0.000 0.409 73 C C 1.891 177.065 174.990 0.308 0.000 1.293 73 C CA 0.428 59.560 59.018 0.189 0.000 2.101 73 C CB 1.122 28.940 27.740 0.131 0.000 2.639 73 C HN 0.550 nan 8.230 nan 0.000 0.592 74 T N -0.058 114.644 114.554 0.246 0.000 3.330 74 T HA 0.158 4.506 4.350 -0.003 0.000 0.240 74 T C 1.763 176.606 174.700 0.239 0.000 0.988 74 T CA 0.765 62.987 62.100 0.204 0.000 1.253 74 T CB -0.643 68.288 68.868 0.105 0.000 1.163 74 T HN 0.639 nan 8.240 nan 0.000 0.382 75 G N 1.655 110.567 108.800 0.188 0.000 2.623 75 G HA2 0.395 4.353 3.960 -0.003 0.000 0.214 75 G HA3 0.395 4.353 3.960 -0.003 0.000 0.214 75 G C 0.524 175.571 174.900 0.244 0.000 1.138 75 G CA 0.645 45.847 45.100 0.171 0.000 0.794 75 G HN 1.068 nan 8.290 nan 0.000 0.535 76 S N -1.745 114.123 115.700 0.279 0.000 2.595 76 S HA 0.605 5.073 4.470 -0.003 0.000 0.270 76 S C -1.905 172.603 174.600 -0.153 0.000 1.145 76 S CA -0.893 57.400 58.200 0.154 0.000 0.825 76 S CB 2.032 65.262 63.200 0.051 0.000 1.107 76 S HN 0.555 nan 8.310 nan 0.000 0.461 77 L N 1.770 122.703 121.223 -0.483 0.000 2.482 77 L HA 0.644 4.983 4.340 -0.003 0.000 0.269 77 L C -1.830 174.811 176.870 -0.381 0.000 0.967 77 L CA -0.322 54.127 54.840 -0.653 0.000 0.851 77 L CB 1.689 42.874 42.059 -1.457 0.000 1.242 77 L HN 0.802 nan 8.230 nan 0.000 0.404 78 N N 6.337 124.888 118.700 -0.248 0.000 2.421 78 N HA 0.710 5.449 4.740 -0.003 0.000 0.285 78 N C -0.960 174.435 175.510 -0.192 0.000 1.027 78 N CA -0.165 52.777 53.050 -0.180 0.000 0.918 78 N CB 1.932 40.347 38.487 -0.119 0.000 1.152 78 N HN 0.634 nan 8.380 nan 0.000 0.485 79 M N 0.380 119.860 119.600 -0.199 0.000 2.531 79 M HA 0.361 4.840 4.480 -0.003 0.000 0.286 79 M C -0.683 175.477 176.300 -0.233 0.000 1.232 79 M CA -0.634 54.537 55.300 -0.215 0.000 0.877 79 M CB 2.560 34.999 32.600 -0.268 0.000 1.726 79 M HN 0.199 nan 8.290 nan 0.000 0.463 80 T N 2.312 116.725 114.554 -0.235 0.000 2.856 80 T HA 0.836 5.184 4.350 -0.003 0.000 0.283 80 T C -1.005 173.483 174.700 -0.353 0.000 1.008 80 T CA -0.566 61.363 62.100 -0.286 0.000 0.997 80 T CB 1.458 70.215 68.868 -0.186 0.000 0.992 80 T HN 0.360 nan 8.240 nan 0.000 0.454 81 L N 1.777 122.669 121.223 -0.552 0.000 2.376 81 L HA 0.587 4.925 4.340 -0.003 0.000 0.258 81 L C -0.343 176.314 176.870 -0.355 0.000 1.013 81 L CA -0.813 53.713 54.840 -0.524 0.000 0.822 81 L CB 2.184 43.781 42.059 -0.771 0.000 1.388 81 L HN 0.514 nan 8.230 nan 0.000 0.413 82 Q N 1.577 121.294 119.800 -0.139 0.000 2.322 82 Q HA 0.433 4.772 4.340 -0.003 0.000 0.265 82 Q C -0.931 175.121 176.000 0.088 0.000 0.985 82 Q CA -0.953 54.848 55.803 -0.004 0.000 0.849 82 Q CB 1.293 30.021 28.738 -0.017 0.000 1.274 82 Q HN 0.372 nan 8.270 nan 0.000 0.449 83 R N 2.997 123.589 120.500 0.153 0.000 2.421 83 R HA 0.054 4.392 4.340 -0.003 0.000 0.305 83 R C -0.442 175.895 176.300 0.061 0.000 1.039 83 R CA 0.320 56.498 56.100 0.129 0.000 1.003 83 R CB 0.389 30.739 30.300 0.083 0.000 0.959 83 R HN 0.684 nan 8.270 nan 0.000 0.427 84 E N 0.717 120.947 120.200 0.049 0.000 3.191 84 E HA 0.067 4.415 4.350 -0.003 0.000 0.192 84 E C 0.039 176.652 176.600 0.021 0.000 0.972 84 E CA 0.022 56.439 56.400 0.028 0.000 1.266 84 E CB 0.753 30.467 29.700 0.023 0.000 1.076 84 E HN 0.547 nan 8.360 nan 0.000 0.462 85 S N -1.214 114.497 115.700 0.018 0.000 2.559 85 S HA 0.176 4.644 4.470 -0.003 0.000 0.226 85 S C 0.489 175.089 174.600 -0.000 0.000 1.000 85 S CA -0.428 57.777 58.200 0.008 0.000 0.948 85 S CB 0.711 63.914 63.200 0.005 0.000 0.870 85 S HN -0.032 nan 8.310 nan 0.000 0.497 86 D N 2.466 122.865 120.400 -0.001 0.000 2.295 86 D HA 0.410 5.048 4.640 -0.003 0.000 0.248 86 D C -0.038 176.262 176.300 -0.001 0.000 1.154 86 D CA 0.009 54.007 54.000 -0.004 0.000 0.857 86 D CB 1.374 42.170 40.800 -0.006 0.000 1.117 86 D HN 0.281 nan 8.370 nan 0.000 0.468 87 L N 0.000 121.222 121.223 -0.002 0.000 2.949 87 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 87 L CA 0.000 54.840 54.840 0.000 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