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 3qby_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPHAFKPGDL VFAKMKGYPH WPARIDDIAD GAVKPPPNKY PIFFFGTHET DATA SEQUENCE AFLGPKDLFP YDKCKDKYGK PNKRKGFNEG LWEIQNNPHA SYS 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 0.000 176.200 176.300 -0.166 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 P HA 0.485 nan 4.420 nan 0.000 0.272 2 P C -0.890 176.351 177.300 -0.099 0.000 1.223 2 P CA 0.066 63.058 63.100 -0.180 0.000 0.784 2 P CB 0.489 32.103 31.700 -0.143 0.000 0.923 3 H N -0.752 118.240 119.070 -0.129 0.000 2.649 3 H HA 0.617 5.116 4.556 -0.095 0.000 0.337 3 H C 0.167 175.379 175.328 -0.193 0.000 1.282 3 H CA -1.488 54.491 56.048 -0.114 0.000 1.333 3 H CB 1.257 30.975 29.762 -0.073 0.000 1.787 3 H HN 0.536 nan 8.280 nan 0.000 0.632 4 A N 0.761 123.586 122.820 0.010 0.000 2.429 4 A HA 0.099 4.300 4.320 -0.198 0.000 0.242 4 A C -0.631 176.889 177.584 -0.106 0.000 1.088 4 A CA -0.103 51.902 52.037 -0.053 0.000 0.784 4 A CB -0.243 18.801 19.000 0.074 0.000 1.038 4 A HN 0.412 nan 8.150 nan 0.000 0.501 5 F N 0.575 120.494 119.950 -0.052 0.000 2.506 5 F HA 0.349 4.822 4.527 -0.092 0.000 0.351 5 F C 1.161 176.968 175.800 0.011 0.000 1.136 5 F CA 1.092 58.994 58.000 -0.163 0.000 1.298 5 F CB 0.764 39.375 39.000 -0.648 0.000 1.145 5 F HN 0.609 nan 8.300 nan 0.000 0.593 6 K N 2.488 123.038 120.400 0.249 0.000 2.508 6 K HA 0.602 4.803 4.320 -0.198 0.000 0.260 6 K C -3.314 173.389 176.600 0.172 0.000 0.949 6 K CA -2.344 54.063 56.287 0.201 0.000 0.834 6 K CB 1.871 34.453 32.500 0.137 0.000 1.365 6 K HN 0.086 nan 8.250 nan 0.000 0.437 7 P HA -0.058 nan 4.420 nan 0.000 0.261 7 P C 0.619 177.974 177.300 0.092 0.000 1.173 7 P CA 1.795 64.959 63.100 0.106 0.000 0.760 7 P CB 0.402 32.146 31.700 0.075 0.000 0.783 8 G N 1.996 110.867 108.800 0.118 0.000 2.241 8 G HA2 -0.202 3.639 3.960 -0.198 0.000 0.244 8 G HA3 -0.202 3.639 3.960 -0.198 0.000 0.244 8 G C -0.022 175.032 174.900 0.256 0.000 0.998 8 G CA -0.265 44.941 45.100 0.177 0.000 0.621 8 G HN 0.513 nan 8.290 nan 0.000 0.519 9 D N 1.075 121.589 120.400 0.191 0.000 2.455 9 D HA 0.420 4.942 4.640 -0.198 0.000 0.241 9 D C 1.024 177.430 176.300 0.177 0.000 1.138 9 D CA 0.385 54.512 54.000 0.211 0.000 0.877 9 D CB 0.660 41.636 40.800 0.293 0.000 1.187 9 D HN 0.408 nan 8.370 nan 0.000 0.451 10 L N 2.189 123.517 121.223 0.175 0.000 2.309 10 L HA 0.583 4.804 4.340 -0.198 0.000 0.282 10 L C 0.289 177.261 176.870 0.169 0.000 1.036 10 L CA -0.899 53.999 54.840 0.096 0.000 0.806 10 L CB 1.341 43.364 42.059 -0.060 0.000 1.220 10 L HN 0.155 nan 8.230 nan 0.000 0.429 11 V N -1.028 118.933 119.914 0.077 0.000 3.181 11 V HA 0.577 4.578 4.120 -0.198 0.000 0.308 11 V C -1.107 175.024 176.094 0.061 0.000 1.214 11 V CA -0.913 61.488 62.300 0.169 0.000 1.053 11 V CB 2.190 34.045 31.823 0.054 0.000 1.069 11 V HN 0.430 nan 8.190 nan 0.000 0.441 12 F N 1.441 121.615 119.950 0.374 0.000 2.408 12 F HA 0.845 5.249 4.527 -0.205 0.000 0.344 12 F C 0.751 176.748 175.800 0.328 0.000 1.112 12 F CA 0.098 58.299 58.000 0.334 0.000 1.096 12 F CB 1.778 40.978 39.000 0.333 0.000 1.129 12 F HN 0.920 nan 8.300 nan 0.000 0.486 13 A N 3.403 126.457 122.820 0.390 0.000 2.330 13 A HA 0.690 4.891 4.320 -0.198 0.000 0.327 13 A C -0.880 176.926 177.584 0.370 0.000 1.155 13 A CA -0.849 51.366 52.037 0.295 0.000 0.803 13 A CB 1.159 20.124 19.000 -0.059 0.000 1.208 13 A HN 0.574 nan 8.150 nan 0.000 0.477 14 K N 2.968 123.541 120.400 0.288 0.000 2.293 14 K HA 0.540 4.741 4.320 -0.198 0.000 0.267 14 K C -0.711 175.956 176.600 0.113 0.000 1.010 14 K CA -0.087 56.246 56.287 0.077 0.000 0.875 14 K CB 0.444 32.917 32.500 -0.044 0.000 1.106 14 K HN 0.672 nan 8.250 nan 0.000 0.450 15 M N 2.407 122.055 119.600 0.079 0.000 2.404 15 M HA 0.269 4.630 4.480 -0.198 0.000 0.338 15 M C -0.151 176.218 176.300 0.115 0.000 1.150 15 M CA -1.003 54.327 55.300 0.049 0.000 1.016 15 M CB 1.666 34.172 32.600 -0.157 0.000 1.672 15 M HN 0.218 nan 8.290 nan 0.000 0.448 16 K N 0.927 121.385 120.400 0.096 0.000 2.491 16 K HA 0.265 4.466 4.320 -0.198 0.000 0.279 16 K C 1.123 177.787 176.600 0.106 0.000 1.026 16 K CA 1.241 57.575 56.287 0.079 0.000 1.070 16 K CB -0.473 32.059 32.500 0.054 0.000 0.887 16 K HN 1.057 nan 8.250 nan 0.000 0.481 17 G N 1.875 110.688 108.800 0.021 0.000 2.179 17 G HA2 -0.278 3.563 3.960 -0.198 0.000 0.260 17 G HA3 -0.278 3.563 3.960 -0.198 0.000 0.260 17 G C -0.205 174.554 174.900 -0.235 0.000 0.977 17 G CA 0.458 45.490 45.100 -0.112 0.000 0.641 17 G HN 0.620 nan 8.290 nan 0.000 0.533 18 Y N 1.014 121.300 120.300 -0.025 0.000 2.485 18 Y HA 0.579 5.011 4.550 -0.198 0.000 0.345 18 Y C -1.882 174.054 175.900 0.059 0.000 0.998 18 Y CA -2.193 55.935 58.100 0.047 0.000 1.059 18 Y CB 2.094 40.570 38.460 0.027 0.000 1.234 18 Y HN -0.048 nan 8.280 nan 0.000 0.461 19 P HA -0.008 nan 4.420 nan 0.000 0.269 19 P C -0.976 176.498 177.300 0.289 0.000 1.215 19 P CA 0.016 63.233 63.100 0.195 0.000 0.780 19 P CB 0.543 32.284 31.700 0.068 0.000 0.898 20 H N 0.399 119.483 119.070 0.022 0.000 3.125 20 H HA -0.013 4.423 4.556 -0.200 0.000 0.310 20 H C -0.207 175.422 175.328 0.501 0.000 0.980 20 H CA 1.147 57.178 56.048 -0.029 0.000 1.422 20 H CB -0.085 29.062 29.762 -1.025 0.000 1.432 20 H HN 0.439 nan 8.280 nan 0.000 0.577 21 W N 6.069 127.684 121.300 0.524 0.000 2.656 21 W HA 0.239 4.778 4.660 -0.202 0.000 0.327 21 W C -2.739 173.912 176.519 0.220 0.000 1.041 21 W CA -2.845 54.780 57.345 0.466 0.000 1.229 21 W CB 2.111 31.812 29.460 0.401 0.000 1.397 21 W HN 0.457 nan 8.180 nan 0.000 0.479 22 P HA 0.233 nan 4.420 nan 0.000 0.267 22 P C -0.830 176.543 177.300 0.122 0.000 1.205 22 P CA 0.561 63.510 63.100 -0.251 0.000 0.765 22 P CB 1.364 32.848 31.700 -0.360 0.000 0.828 23 A N 3.578 126.359 122.820 -0.064 0.000 2.599 23 A HA 0.766 4.967 4.320 -0.198 0.000 0.290 23 A C -0.859 176.530 177.584 -0.325 0.000 1.101 23 A CA -0.838 50.934 52.037 -0.443 0.000 0.674 23 A CB 1.666 20.251 19.000 -0.692 0.000 1.277 23 A HN 0.663 nan 8.150 nan 0.000 0.419 24 R N 0.224 120.444 120.500 -0.467 0.000 2.837 24 R HA 0.728 4.950 4.340 -0.198 0.000 0.271 24 R C -1.176 175.024 176.300 -0.165 0.000 0.993 24 R CA -0.861 55.136 56.100 -0.173 0.000 0.931 24 R CB 0.981 31.270 30.300 -0.019 0.000 1.206 24 R HN 0.456 nan 8.270 nan 0.000 0.474 25 I N 2.361 122.884 120.570 -0.077 0.000 2.505 25 I HA 0.074 4.126 4.170 -0.198 0.000 0.287 25 I C 0.093 176.230 176.117 0.033 0.000 1.104 25 I CA 0.078 61.357 61.300 -0.034 0.000 1.387 25 I CB 0.035 38.036 38.000 0.002 0.000 1.404 25 I HN 0.647 nan 8.210 nan 0.000 0.528 26 D N 4.587 125.010 120.400 0.038 0.000 2.329 26 D HA 0.089 4.610 4.640 -0.198 0.000 0.246 26 D C 0.022 176.358 176.300 0.061 0.000 1.111 26 D CA -0.070 53.951 54.000 0.036 0.000 0.941 26 D CB 1.193 42.015 40.800 0.038 0.000 1.169 26 D HN 0.586 nan 8.370 nan 0.000 0.441 27 D N -0.352 120.067 120.400 0.032 0.000 2.383 27 D HA 0.382 4.903 4.640 -0.198 0.000 0.248 27 D C 0.334 176.658 176.300 0.040 0.000 1.170 27 D CA -0.492 53.530 54.000 0.036 0.000 0.977 27 D CB 0.771 41.579 40.800 0.014 0.000 1.120 27 D HN 0.393 nan 8.370 nan 0.000 0.481 28 I N 0.316 120.909 120.570 0.040 0.000 2.382 28 I HA 0.515 4.566 4.170 -0.198 0.000 0.285 28 I C 0.754 176.885 176.117 0.023 0.000 1.007 28 I CA -0.998 60.328 61.300 0.043 0.000 1.142 28 I CB 1.217 39.245 38.000 0.046 0.000 1.289 28 I HN 0.757 nan 8.210 nan 0.000 0.453 29 A N 4.845 127.676 122.820 0.018 0.000 2.466 29 A HA 0.126 4.327 4.320 -0.198 0.000 0.238 29 A C -0.033 177.556 177.584 0.009 0.000 1.074 29 A CA -0.279 51.763 52.037 0.008 0.000 0.774 29 A CB 0.063 19.065 19.000 0.003 0.000 1.015 29 A HN 0.661 nan 8.150 nan 0.000 0.498 30 D N 0.563 120.965 120.400 0.004 0.000 2.533 30 D HA 0.340 4.861 4.640 -0.198 0.000 0.236 30 D C 1.385 177.689 176.300 0.005 0.000 1.137 30 D CA 2.098 56.100 54.000 0.003 0.000 0.867 30 D CB 0.607 41.407 40.800 -0.000 0.000 1.170 30 D HN 1.112 nan 8.370 nan 0.000 0.474 31 G N 1.122 109.925 108.800 0.006 0.000 2.199 31 G HA2 -0.194 3.647 3.960 -0.198 0.000 0.254 31 G HA3 -0.194 3.647 3.960 -0.198 0.000 0.254 31 G C 0.508 175.417 174.900 0.015 0.000 0.982 31 G CA 0.379 45.483 45.100 0.008 0.000 0.632 31 G HN 0.855 nan 8.290 nan 0.000 0.529 32 A N -0.180 122.652 122.820 0.021 0.000 2.271 32 A HA 0.754 4.955 4.320 -0.198 0.000 0.288 32 A C 0.708 178.318 177.584 0.044 0.000 1.094 32 A CA 0.204 52.263 52.037 0.036 0.000 0.828 32 A CB 1.028 20.054 19.000 0.043 0.000 1.091 32 A HN 1.140 nan 8.150 nan 0.000 0.493 33 V N 2.356 122.312 119.914 0.070 0.000 2.521 33 V HA 0.052 4.054 4.120 -0.198 0.000 0.286 33 V C 0.641 176.782 176.094 0.078 0.000 1.034 33 V CA 0.237 62.583 62.300 0.077 0.000 1.045 33 V CB 0.232 32.128 31.823 0.123 0.000 0.974 33 V HN 0.839 nan 8.190 nan 0.000 0.480 34 K N 6.598 126.990 120.400 -0.014 0.000 2.154 34 K HA 0.362 4.563 4.320 -0.198 0.000 0.264 34 K C -2.202 174.206 176.600 -0.320 0.000 1.008 34 K CA -1.340 54.891 56.287 -0.093 0.000 0.937 34 K CB 0.488 32.927 32.500 -0.101 0.000 1.002 34 K HN 0.453 nan 8.250 nan 0.000 0.469 35 P HA 0.134 nan 4.420 nan 0.000 0.272 35 P C -2.527 174.390 177.300 -0.638 0.000 1.240 35 P CA -1.152 61.301 63.100 -1.078 0.000 0.791 35 P CB -0.434 30.898 31.700 -0.613 0.000 0.978 36 P HA 0.226 nan 4.420 nan 0.000 0.272 36 P C -2.349 174.807 177.300 -0.240 0.000 1.240 36 P CA -1.262 61.654 63.100 -0.307 0.000 0.791 36 P CB -1.417 30.156 31.700 -0.211 0.000 0.978 37 P HA -0.123 nan 4.420 nan 0.000 0.261 37 P C 0.190 177.415 177.300 -0.125 0.000 1.165 37 P CA 0.928 63.949 63.100 -0.132 0.000 0.759 37 P CB -0.189 31.459 31.700 -0.086 0.000 0.772 38 N N -0.878 117.735 118.700 -0.144 0.000 2.778 38 N HA -0.171 4.450 4.740 -0.198 0.000 0.249 38 N C -0.181 175.256 175.510 -0.121 0.000 1.069 38 N CA 1.364 54.349 53.050 -0.109 0.000 0.831 38 N CB -0.798 37.677 38.487 -0.020 0.000 1.142 38 N HN 0.480 nan 8.380 nan 0.000 0.573 39 K N 0.222 120.496 120.400 -0.209 0.000 2.221 39 K HA 0.514 4.715 4.320 -0.198 0.000 0.243 39 K C -0.222 176.190 176.600 -0.315 0.000 0.968 39 K CA -0.404 55.812 56.287 -0.119 0.000 0.846 39 K CB 1.009 33.491 32.500 -0.031 0.000 1.141 39 K HN 0.006 nan 8.250 nan 0.000 0.434 40 Y N 0.906 121.248 120.300 0.070 0.000 2.468 40 Y HA 0.294 4.732 4.550 -0.186 0.000 0.342 40 Y C -1.929 174.092 175.900 0.202 0.000 1.021 40 Y CA -2.337 55.809 58.100 0.077 0.000 1.079 40 Y CB 1.627 40.077 38.460 -0.018 0.000 1.226 40 Y HN 0.357 nan 8.280 nan 0.000 0.460 41 P HA 0.136 nan 4.420 nan 0.000 0.281 41 P C -0.822 176.536 177.300 0.096 0.000 1.286 41 P CA 0.207 63.498 63.100 0.318 0.000 0.772 41 P CB 0.627 32.512 31.700 0.308 0.000 0.862 42 I N 5.126 125.670 120.570 -0.043 0.000 2.339 42 I HA 0.298 4.349 4.170 -0.198 0.000 0.290 42 I C 0.027 175.969 176.117 -0.292 0.000 0.994 42 I CA -1.064 60.084 61.300 -0.252 0.000 1.191 42 I CB 0.513 38.240 38.000 -0.455 0.000 1.343 42 I HN 0.274 nan 8.210 nan 0.000 0.458 43 F N 7.331 127.011 119.950 -0.449 0.000 2.391 43 F HA 0.498 4.904 4.527 -0.201 0.000 0.359 43 F C -0.779 174.629 175.800 -0.653 0.000 1.122 43 F CA -0.620 57.133 58.000 -0.411 0.000 1.120 43 F CB 0.626 39.430 39.000 -0.326 0.000 1.142 43 F HN 0.193 nan 8.300 nan 0.000 0.483 44 F N 6.795 126.140 119.950 -1.008 0.000 2.411 44 F HA 0.336 4.747 4.527 -0.192 0.000 0.355 44 F C -0.231 175.022 175.800 -0.911 0.000 1.117 44 F CA -0.435 57.101 58.000 -0.773 0.000 1.139 44 F CB 0.320 38.887 39.000 -0.722 0.000 1.120 44 F HN 0.257 nan 8.300 nan 0.000 0.493 45 F N 1.637 121.469 119.950 -0.197 0.000 2.496 45 F HA 0.389 4.794 4.527 -0.203 0.000 0.344 45 F C 1.459 177.213 175.800 -0.078 0.000 1.155 45 F CA 0.753 58.648 58.000 -0.176 0.000 1.302 45 F CB 0.130 39.039 39.000 -0.151 0.000 1.159 45 F HN 0.724 nan 8.300 nan 0.000 0.595 46 G N 0.600 109.379 108.800 -0.036 0.000 3.909 46 G HA2 -0.408 3.433 3.960 -0.198 0.000 0.218 46 G HA3 -0.408 3.433 3.960 -0.198 0.000 0.218 46 G C 1.251 175.835 174.900 -0.526 0.000 1.404 46 G CA 0.698 45.692 45.100 -0.176 0.000 0.905 46 G HN 0.924 nan 8.290 nan 0.000 0.589 47 T N -2.406 111.966 114.554 -0.303 0.000 2.985 47 T HA 0.182 4.414 4.350 -0.198 0.000 0.266 47 T C 1.216 175.680 174.700 -0.394 0.000 1.076 47 T CA 1.587 63.481 62.100 -0.344 0.000 1.135 47 T CB -0.435 68.207 68.868 -0.376 0.000 0.890 47 T HN 1.483 nan 8.240 nan 0.000 0.480 48 H N 0.967 119.844 119.070 -0.320 0.000 2.936 48 H HA -0.102 4.334 4.556 -0.199 0.000 0.276 48 H C -0.275 174.846 175.328 -0.344 0.000 1.216 48 H CA 0.419 56.209 56.048 -0.430 0.000 1.132 48 H CB -2.113 27.700 29.762 0.085 0.000 1.303 48 H HN 0.599 nan 8.280 nan 0.000 0.370 49 E N 0.601 120.602 120.200 -0.331 0.000 2.283 49 E HA 0.444 4.675 4.350 -0.198 0.000 0.267 49 E C 0.060 176.580 176.600 -0.133 0.000 1.045 49 E CA -0.467 55.804 56.400 -0.215 0.000 0.884 49 E CB 1.443 30.939 29.700 -0.341 0.000 1.106 49 E HN 0.107 nan 8.360 nan 0.000 0.408 50 T N 0.925 115.430 114.554 -0.081 0.000 2.829 50 T HA 0.653 4.885 4.350 -0.198 0.000 0.280 50 T C -0.926 173.657 174.700 -0.195 0.000 0.999 50 T CA -0.592 61.461 62.100 -0.078 0.000 0.983 50 T CB 1.425 70.233 68.868 -0.099 0.000 0.968 50 T HN 0.522 nan 8.240 nan 0.000 0.446 51 A N 2.145 124.891 122.820 -0.123 0.000 2.479 51 A HA 0.879 5.080 4.320 -0.198 0.000 0.296 51 A C -1.636 175.787 177.584 -0.269 0.000 1.121 51 A CA -0.738 51.160 52.037 -0.232 0.000 0.743 51 A CB 1.028 20.024 19.000 -0.006 0.000 1.323 51 A HN 0.646 nan 8.150 nan 0.000 0.415 52 F N 0.787 120.768 119.950 0.052 0.000 2.385 52 F HA 0.642 5.048 4.527 -0.201 0.000 0.360 52 F C 0.028 175.858 175.800 0.050 0.000 1.122 52 F CA -0.495 57.528 58.000 0.039 0.000 1.090 52 F CB 1.018 40.028 39.000 0.016 0.000 1.150 52 F HN 0.298 nan 8.300 nan 0.000 0.472 53 L N 2.017 123.386 121.223 0.243 0.000 2.371 53 L HA 0.784 5.006 4.340 -0.198 0.000 0.262 53 L C 0.431 177.417 176.870 0.193 0.000 1.006 53 L CA -1.101 53.840 54.840 0.168 0.000 0.818 53 L CB 2.257 44.379 42.059 0.105 0.000 1.354 53 L HN 0.679 nan 8.230 nan 0.000 0.415 54 G N 0.290 109.184 108.800 0.157 0.000 2.477 54 G HA2 0.422 4.263 3.960 -0.198 0.000 0.304 54 G HA3 0.422 4.263 3.960 -0.198 0.000 0.304 54 G C -2.183 172.799 174.900 0.136 0.000 1.175 54 G CA -1.156 44.057 45.100 0.190 0.000 0.907 54 G HN 0.411 nan 8.290 nan 0.000 0.509 55 P HA -0.118 nan 4.420 nan 0.000 0.219 55 P C 1.790 179.115 177.300 0.042 0.000 1.146 55 P CA 1.372 64.549 63.100 0.129 0.000 0.808 55 P CB 0.165 32.033 31.700 0.280 0.000 0.779 56 K N -0.658 119.770 120.400 0.047 0.000 2.211 56 K HA -0.160 4.041 4.320 -0.198 0.000 0.204 56 K C 0.684 177.273 176.600 -0.017 0.000 1.047 56 K CA 1.676 57.969 56.287 0.010 0.000 0.935 56 K CB -0.573 31.963 32.500 0.061 0.000 0.728 56 K HN 0.082 nan 8.250 nan 0.000 0.452 57 D N 0.727 121.147 120.400 0.033 0.000 2.363 57 D HA 0.180 4.701 4.640 -0.198 0.000 0.214 57 D C -0.278 176.112 176.300 0.150 0.000 1.093 57 D CA 0.174 54.263 54.000 0.148 0.000 0.837 57 D CB 0.338 41.229 40.800 0.152 0.000 0.948 57 D HN 0.198 nan 8.370 nan 0.000 0.507 58 L N 0.691 121.854 121.223 -0.100 0.000 2.343 58 L HA 0.412 4.634 4.340 -0.198 0.000 0.278 58 L C -0.835 176.001 176.870 -0.056 0.000 0.996 58 L CA -0.697 54.087 54.840 -0.093 0.000 0.831 58 L CB 1.212 42.954 42.059 -0.527 0.000 1.232 58 L HN -0.266 nan 8.230 nan 0.000 0.413 59 F N 3.555 123.668 119.950 0.272 0.000 2.375 59 F HA 0.426 4.840 4.527 -0.189 0.000 0.361 59 F C -2.055 173.986 175.800 0.402 0.000 1.117 59 F CA -2.346 55.876 58.000 0.369 0.000 1.037 59 F CB 1.526 40.797 39.000 0.451 0.000 1.192 59 F HN 0.233 nan 8.300 nan 0.000 0.452 60 P HA -0.114 nan 4.420 nan 0.000 0.262 60 P C 0.305 177.868 177.300 0.437 0.000 1.182 60 P CA 0.418 63.762 63.100 0.406 0.000 0.761 60 P CB 0.341 32.198 31.700 0.261 0.000 0.795 61 Y N 4.068 124.538 120.300 0.284 0.000 2.181 61 Y HA -0.254 4.173 4.550 -0.206 0.000 0.288 61 Y C 1.631 177.683 175.900 0.254 0.000 1.146 61 Y CA 1.948 60.221 58.100 0.287 0.000 1.164 61 Y CB -0.394 38.116 38.460 0.082 0.000 0.982 61 Y HN 0.298 nan 8.280 nan 0.000 0.515 62 D N -0.006 120.476 120.400 0.138 0.000 2.144 62 D HA -0.158 4.363 4.640 -0.198 0.000 0.200 62 D C 2.098 178.382 176.300 -0.027 0.000 0.978 62 D CA 1.351 55.348 54.000 -0.004 0.000 0.833 62 D CB -0.233 40.611 40.800 0.073 0.000 0.961 62 D HN 0.361 nan 8.370 nan 0.000 0.470 63 K N 0.129 120.559 120.400 0.050 0.000 2.057 63 K HA -0.099 4.103 4.320 -0.198 0.000 0.206 63 K C 1.652 178.246 176.600 -0.009 0.000 1.050 63 K CA 1.496 57.803 56.287 0.034 0.000 0.935 63 K CB 0.065 32.615 32.500 0.083 0.000 0.715 63 K HN 0.371 nan 8.250 nan 0.000 0.439 64 C N 0.120 119.442 119.300 0.037 0.000 3.183 64 C HA 0.345 4.686 4.460 -0.198 0.000 0.285 64 C C 1.934 176.791 174.990 -0.222 0.000 1.313 64 C CA -0.621 58.343 59.018 -0.091 0.000 1.711 64 C CB -0.268 27.528 27.740 0.094 0.000 2.135 64 C HN 0.398 nan 8.230 nan 0.000 0.651 65 K N 1.555 121.873 120.400 -0.136 0.000 2.152 65 K HA -0.192 4.009 4.320 -0.198 0.000 0.206 65 K C 0.945 177.430 176.600 -0.191 0.000 1.048 65 K CA 2.258 58.450 56.287 -0.158 0.000 0.933 65 K CB -0.480 31.737 32.500 -0.471 0.000 0.721 65 K HN 0.330 nan 8.250 nan 0.000 0.447 66 D N 1.279 121.554 120.400 -0.208 0.000 2.178 66 D HA -0.109 4.412 4.640 -0.198 0.000 0.202 66 D C 1.871 178.024 176.300 -0.245 0.000 0.974 66 D CA 1.212 55.104 54.000 -0.180 0.000 0.841 66 D CB 0.069 40.775 40.800 -0.156 0.000 0.953 66 D HN 0.381 nan 8.370 nan 0.000 0.478 67 K N -1.013 119.141 120.400 -0.410 0.000 2.098 67 K HA -0.062 4.139 4.320 -0.198 0.000 0.203 67 K C 1.018 177.293 176.600 -0.543 0.000 1.051 67 K CA 0.830 56.774 56.287 -0.572 0.000 0.957 67 K CB 0.122 32.059 32.500 -0.939 0.000 0.738 67 K HN 0.104 nan 8.250 nan 0.000 0.447 68 Y N -0.870 119.131 120.300 -0.497 0.000 2.442 68 Y HA 0.323 4.751 4.550 -0.204 0.000 0.250 68 Y C 1.135 176.789 175.900 -0.410 0.000 1.113 68 Y CA -0.246 57.472 58.100 -0.637 0.000 1.273 68 Y CB 0.594 38.294 38.460 -1.267 0.000 1.138 68 Y HN 0.022 nan 8.280 nan 0.000 0.522 69 G N 1.452 110.189 108.800 -0.105 0.000 3.343 69 G HA2 0.381 4.222 3.960 -0.198 0.000 0.264 69 G HA3 0.381 4.222 3.960 -0.198 0.000 0.264 69 G C -0.122 174.891 174.900 0.188 0.000 0.884 69 G CA -0.203 45.050 45.100 0.255 0.000 1.916 69 G HN 0.070 nan 8.290 nan 0.000 0.618 70 K N 0.893 121.428 120.400 0.226 0.000 2.498 70 K HA 0.404 4.605 4.320 -0.198 0.000 0.254 70 K C -2.743 173.962 176.600 0.176 0.000 0.933 70 K CA -1.867 54.501 56.287 0.134 0.000 0.806 70 K CB 2.952 35.471 32.500 0.032 0.000 1.301 70 K HN -0.014 nan 8.250 nan 0.000 0.432 71 P HA -0.042 nan 4.420 nan 0.000 0.266 71 P C -1.132 176.117 177.300 -0.083 0.000 1.195 71 P CA -0.045 63.118 63.100 0.105 0.000 0.768 71 P CB 0.437 32.176 31.700 0.065 0.000 0.838 72 N N 1.655 120.224 118.700 -0.218 0.000 2.238 72 N HA 0.247 4.868 4.740 -0.198 0.000 0.302 72 N C 1.032 176.416 175.510 -0.210 0.000 1.072 72 N CA -0.359 52.409 53.050 -0.471 0.000 0.792 72 N CB 1.453 39.153 38.487 -1.312 0.000 1.425 72 N HN 0.137 nan 8.380 nan 0.000 0.478 73 K N 2.091 122.406 120.400 -0.143 0.000 2.211 73 K HA -0.061 4.140 4.320 -0.198 0.000 0.204 73 K C 0.988 177.594 176.600 0.011 0.000 1.047 73 K CA 0.968 57.227 56.287 -0.047 0.000 0.935 73 K CB -0.466 32.008 32.500 -0.043 0.000 0.728 73 K HN 0.507 nan 8.250 nan 0.000 0.452 74 R N 1.184 121.695 120.500 0.018 0.000 2.623 74 R HA 0.019 4.240 4.340 -0.198 0.000 0.271 74 R C 0.145 176.618 176.300 0.289 0.000 1.043 74 R CA -0.172 56.039 56.100 0.185 0.000 1.083 74 R CB 0.494 31.012 30.300 0.364 0.000 0.974 74 R HN 0.303 nan 8.270 nan 0.000 0.436 75 K N 1.169 121.732 120.400 0.271 0.000 2.504 75 K HA 0.012 4.213 4.320 -0.198 0.000 0.278 75 K C 1.196 178.021 176.600 0.375 0.000 1.025 75 K CA 1.157 57.587 56.287 0.239 0.000 1.093 75 K CB -0.499 32.092 32.500 0.151 0.000 0.873 75 K HN 0.845 nan 8.250 nan 0.000 0.483 76 G N 3.584 112.545 108.800 0.267 0.000 2.234 76 G HA2 -0.343 3.498 3.960 -0.198 0.000 0.260 76 G HA3 -0.343 3.498 3.960 -0.198 0.000 0.260 76 G C 0.771 175.857 174.900 0.309 0.000 0.987 76 G CA 0.519 45.782 45.100 0.271 0.000 0.625 76 G HN 0.771 nan 8.290 nan 0.000 0.532 77 F N 2.043 122.031 119.950 0.063 0.000 2.102 77 F HA -0.034 4.374 4.527 -0.198 0.000 0.298 77 F C 2.401 178.077 175.800 -0.207 0.000 1.105 77 F CA 2.417 60.150 58.000 -0.446 0.000 1.239 77 F CB -0.090 38.517 39.000 -0.656 0.000 0.991 77 F HN 0.212 nan 8.300 nan 0.000 0.474 78 N N 0.284 119.069 118.700 0.142 0.000 2.216 78 N HA -0.178 4.443 4.740 -0.198 0.000 0.183 78 N C 1.833 177.390 175.510 0.077 0.000 1.017 78 N CA 1.287 54.411 53.050 0.122 0.000 0.861 78 N CB -0.615 37.953 38.487 0.135 0.000 0.986 78 N HN 0.509 nan 8.380 nan 0.000 0.428 79 E N 0.534 120.776 120.200 0.070 0.000 2.085 79 E HA -0.140 4.091 4.350 -0.198 0.000 0.194 79 E C 1.928 178.587 176.600 0.098 0.000 0.994 79 E CA 1.369 57.822 56.400 0.088 0.000 0.801 79 E CB -0.299 29.434 29.700 0.056 0.000 0.743 79 E HN 0.341 nan 8.360 nan 0.000 0.453 80 G N 1.413 110.209 108.800 -0.006 0.000 2.446 80 G HA2 -0.265 3.576 3.960 -0.198 0.000 0.217 80 G HA3 -0.265 3.576 3.960 -0.198 0.000 0.217 80 G C 1.600 176.388 174.900 -0.186 0.000 1.168 80 G CA 0.952 46.018 45.100 -0.056 0.000 0.771 80 G HN 0.231 nan 8.290 nan 0.000 0.551 81 L N -1.342 119.746 121.223 -0.224 0.000 2.012 81 L HA -0.109 4.112 4.340 -0.198 0.000 0.210 81 L C 2.629 179.461 176.870 -0.063 0.000 1.073 81 L CA 1.648 56.412 54.840 -0.127 0.000 0.748 81 L CB -0.463 41.596 42.059 0.000 0.000 0.891 81 L HN 0.480 nan 8.230 nan 0.000 0.431 82 W N 1.386 122.614 121.300 -0.120 0.000 2.335 82 W HA -0.221 4.322 4.660 -0.194 0.000 0.311 82 W C 2.448 178.865 176.519 -0.171 0.000 1.213 82 W CA 1.883 59.173 57.345 -0.093 0.000 1.274 82 W CB -0.008 29.434 29.460 -0.031 0.000 1.148 82 W HN 0.098 nan 8.180 nan 0.000 0.498 83 E N 0.085 120.308 120.200 0.039 0.000 2.072 83 E HA -0.254 3.977 4.350 -0.198 0.000 0.191 83 E C 2.191 178.262 176.600 -0.881 0.000 0.985 83 E CA 1.581 57.837 56.400 -0.239 0.000 0.801 83 E CB -0.566 29.046 29.700 -0.146 0.000 0.750 83 E HN 0.384 nan 8.360 nan 0.000 0.452 84 I N 1.004 120.885 120.570 -1.149 0.000 2.361 84 I HA -0.318 3.733 4.170 -0.198 0.000 0.251 84 I C 2.063 177.676 176.117 -0.840 0.000 1.133 84 I CA 1.321 61.836 61.300 -1.307 0.000 1.413 84 I CB 0.113 37.437 38.000 -1.127 0.000 1.073 84 I HN 0.137 nan 8.210 nan 0.000 0.424 85 Q N -0.142 119.303 119.800 -0.591 0.000 2.163 85 Q HA -0.062 4.159 4.340 -0.198 0.000 0.198 85 Q C 1.600 177.315 176.000 -0.475 0.000 0.954 85 Q CA 1.174 56.743 55.803 -0.390 0.000 0.851 85 Q CB 0.108 28.696 28.738 -0.249 0.000 0.928 85 Q HN 0.566 nan 8.270 nan 0.000 0.459 86 N N -0.252 118.003 118.700 -0.742 0.000 2.463 86 N HA 0.007 4.628 4.740 -0.198 0.000 0.183 86 N C 0.142 175.294 175.510 -0.597 0.000 1.064 86 N CA 0.395 52.956 53.050 -0.815 0.000 0.879 86 N CB 0.630 38.210 38.487 -1.510 0.000 1.148 86 N HN 0.025 nan 8.380 nan 0.000 0.451 87 N N 0.378 118.760 118.700 -0.530 0.000 2.679 87 N HA 0.147 4.768 4.740 -0.198 0.000 0.240 87 N C -2.358 173.079 175.510 -0.123 0.000 1.537 87 N CA -0.986 51.933 53.050 -0.218 0.000 0.793 87 N CB 1.032 39.487 38.487 -0.054 0.000 1.391 87 N HN -0.060 nan 8.380 nan 0.000 0.524 88 P HA -0.014 nan 4.420 nan 0.000 0.226 88 P C 0.303 177.558 177.300 -0.075 0.000 1.153 88 P CA 1.001 63.864 63.100 -0.395 0.000 0.777 88 P CB 0.333 31.624 31.700 -0.682 0.000 0.794 89 H N -1.033 118.116 119.070 0.132 0.000 2.594 89 H HA 0.454 4.889 4.556 -0.202 0.000 0.279 89 H C 0.978 176.324 175.328 0.030 0.000 1.042 89 H CA -0.623 55.480 56.048 0.092 0.000 1.177 89 H CB 0.101 29.881 29.762 0.030 0.000 1.524 89 H HN 0.095 nan 8.280 nan 0.000 0.537 90 A N 0.705 123.576 122.820 0.085 0.000 2.296 90 A HA 0.279 4.480 4.320 -0.198 0.000 0.264 90 A C 0.570 177.995 177.584 -0.265 0.000 1.097 90 A CA -0.249 51.697 52.037 -0.152 0.000 0.811 90 A CB 0.378 19.167 19.000 -0.352 0.000 1.072 90 A HN 0.234 nan 8.150 nan 0.000 0.495 91 S N -0.568 114.946 115.700 -0.309 0.000 2.448 91 S HA 0.339 4.690 4.470 -0.198 0.000 0.279 91 S C -0.287 174.052 174.600 -0.435 0.000 1.195 91 S CA -0.154 57.878 58.200 -0.280 0.000 1.051 91 S CB -0.440 62.655 63.200 -0.175 0.000 0.948 91 S HN 0.505 nan 8.310 nan 0.000 0.493 92 Y N 3.454 123.648 120.300 -0.177 0.000 2.458 92 Y HA 0.377 4.808 4.550 -0.200 0.000 0.256 92 Y C 1.440 177.245 175.900 -0.157 0.000 1.159 92 Y CA 0.407 58.397 58.100 -0.184 0.000 1.261 92 Y CB 0.023 38.382 38.460 -0.169 0.000 1.119 92 Y HN 0.733 nan 8.280 nan 0.000 0.524 93 S N 0.000 115.683 115.700 -0.029 0.000 2.498 93 S HA 0.000 4.351 4.470 -0.198 0.000 0.327 93 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 93 S CB 0.000 63.211 63.200 0.019 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517