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 1h8p_1_B DATA FIRST_RESID 22 DATA SEQUENCE EEcVFPFVYR NRKHFDcTVH GSLFPWcSLD ADYVGRWKYc AQRDYAKcVF DATA SEQUENCE PFIYGGKKYE TcTKIGSMWM SWcSLSPNYD KDRAWKYc 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.549 176.600 -0.086 0.000 1.382 22 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 22 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 23 E N 0.593 120.739 120.200 -0.089 0.000 2.349 23 E HA 0.243 4.593 4.350 -0.001 0.000 0.265 23 E C -0.345 176.141 176.600 -0.189 0.000 1.064 23 E CA -0.184 56.148 56.400 -0.113 0.000 0.886 23 E CB 0.876 30.522 29.700 -0.090 0.000 1.036 23 E HN 0.383 nan 8.360 nan 0.000 0.413 24 c N 1.326 119.755 118.600 -0.286 0.000 2.657 24 c HA 0.229 4.798 4.570 -0.001 0.000 0.404 24 c C 0.531 174.259 174.090 -0.605 0.000 1.291 24 c CA -0.605 55.408 56.329 -0.525 0.000 2.218 24 c CB 0.088 42.086 42.510 -0.853 0.000 2.687 24 c HN 0.325 nan 8.230 nan 0.000 0.634 25 V N 3.096 122.676 119.914 -0.556 0.000 2.378 25 V HA 0.439 4.558 4.120 -0.001 0.000 0.288 25 V C -0.518 175.471 176.094 -0.176 0.000 1.016 25 V CA -0.055 62.066 62.300 -0.297 0.000 0.840 25 V CB 0.497 32.266 31.823 -0.091 0.000 0.994 25 V HN 0.720 nan 8.190 nan 0.000 0.431 26 F N 6.260 126.284 119.950 0.123 0.000 2.482 26 F HA 0.633 5.159 4.527 -0.000 0.000 0.331 26 F C -1.700 174.102 175.800 0.002 0.000 1.115 26 F CA -2.023 56.027 58.000 0.084 0.000 0.955 26 F CB 2.238 41.301 39.000 0.106 0.000 1.136 26 F HN 0.352 nan 8.300 nan 0.000 0.452 27 P HA 0.405 nan 4.420 nan 0.000 0.281 27 P C -1.347 175.946 177.300 -0.012 0.000 1.264 27 P CA -0.368 62.561 63.100 -0.286 0.000 0.824 27 P CB 1.437 32.408 31.700 -1.215 0.000 1.092 28 F N -1.196 118.728 119.950 -0.044 0.000 2.577 28 F HA 0.672 5.199 4.527 -0.000 0.000 0.318 28 F C -1.214 174.640 175.800 0.089 0.000 1.065 28 F CA -1.419 56.610 58.000 0.048 0.000 0.929 28 F CB 1.140 40.203 39.000 0.106 0.000 1.237 28 F HN -0.030 nan 8.300 nan 0.000 0.468 29 V N 3.143 123.243 119.914 0.310 0.000 2.398 29 V HA 0.346 4.465 4.120 -0.001 0.000 0.286 29 V C -1.489 174.901 176.094 0.493 0.000 1.026 29 V CA -0.671 61.772 62.300 0.238 0.000 0.868 29 V CB 1.185 33.091 31.823 0.138 0.000 0.982 29 V HN 0.794 nan 8.190 nan 0.000 0.443 30 Y N 5.086 125.579 120.300 0.322 0.000 2.329 30 Y HA 0.531 5.081 4.550 -0.000 0.000 0.328 30 Y C 0.659 176.689 175.900 0.216 0.000 0.992 30 Y CA -1.410 56.865 58.100 0.292 0.000 1.151 30 Y CB 0.983 39.666 38.460 0.372 0.000 1.150 30 Y HN 0.727 nan 8.280 nan 0.000 0.450 31 R N 5.028 125.362 120.500 -0.277 0.000 3.333 31 R HA -0.345 3.994 4.340 -0.001 0.000 0.256 31 R C 0.096 176.373 176.300 -0.038 0.000 1.010 31 R CA 1.094 57.044 56.100 -0.249 0.000 0.680 31 R CB -2.081 27.945 30.300 -0.456 0.000 1.102 31 R HN 1.094 nan 8.270 nan 0.000 0.440 32 N N -1.315 117.394 118.700 0.016 0.000 2.778 32 N HA -0.255 4.484 4.740 -0.001 0.000 0.249 32 N C 0.004 175.517 175.510 0.004 0.000 1.069 32 N CA 1.241 54.302 53.050 0.019 0.000 0.831 32 N CB -0.351 38.138 38.487 0.003 0.000 1.142 32 N HN 0.504 nan 8.380 nan 0.000 0.573 33 R N 1.771 122.288 120.500 0.028 0.000 2.445 33 R HA 0.328 4.667 4.340 -0.001 0.000 0.308 33 R C -0.691 175.480 176.300 -0.214 0.000 0.961 33 R CA -0.566 55.482 56.100 -0.087 0.000 0.862 33 R CB 1.068 31.348 30.300 -0.033 0.000 1.144 33 R HN 0.002 nan 8.270 nan 0.000 0.447 34 K N 3.601 123.808 120.400 -0.321 0.000 2.227 34 K HA 0.183 4.502 4.320 -0.001 0.000 0.280 34 K C -1.134 175.068 176.600 -0.663 0.000 1.041 34 K CA -0.488 55.562 56.287 -0.394 0.000 0.905 34 K CB 0.638 33.003 32.500 -0.225 0.000 1.068 34 K HN 0.641 nan 8.250 nan 0.000 0.470 35 H N 4.369 123.025 119.070 -0.690 0.000 2.505 35 H HA 0.174 4.729 4.556 -0.001 0.000 0.338 35 H C -0.397 174.503 175.328 -0.714 0.000 1.057 35 H CA -0.477 55.124 56.048 -0.744 0.000 1.202 35 H CB 1.037 30.030 29.762 -1.283 0.000 1.466 35 H HN 0.607 nan 8.280 nan 0.000 0.499 36 F N 0.441 120.231 119.950 -0.267 0.000 2.639 36 F HA 0.144 4.670 4.527 -0.001 0.000 0.302 36 F C 0.613 175.995 175.800 -0.698 0.000 1.097 36 F CA -0.055 57.783 58.000 -0.269 0.000 1.294 36 F CB 0.719 39.600 39.000 -0.200 0.000 1.027 36 F HN 0.419 nan 8.300 nan 0.000 0.550 37 D N -1.951 118.105 120.400 -0.573 0.000 2.692 37 D HA 0.256 4.895 4.640 -0.001 0.000 0.290 37 D C -0.884 175.256 176.300 -0.267 0.000 1.281 37 D CA -0.570 52.929 54.000 -0.835 0.000 0.804 37 D CB 1.429 41.999 40.800 -0.384 0.000 1.331 37 D HN -0.238 nan 8.370 nan 0.000 0.432 38 c N 0.174 118.700 118.600 -0.124 0.000 2.679 38 c HA 0.582 5.152 4.570 -0.001 0.000 0.417 38 c C 0.818 174.799 174.090 -0.183 0.000 1.302 38 c CA 0.081 56.359 56.329 -0.084 0.000 1.973 38 c CB 0.148 42.500 42.510 -0.262 0.000 2.715 38 c HN 0.449 nan 8.230 nan 0.000 0.628 39 T N -0.192 114.113 114.554 -0.415 0.000 2.896 39 T HA 0.505 4.854 4.350 -0.001 0.000 0.297 39 T C 0.330 174.867 174.700 -0.272 0.000 1.108 39 T CA -0.447 61.428 62.100 -0.375 0.000 1.004 39 T CB 1.389 69.888 68.868 -0.615 0.000 1.159 39 T HN 0.844 nan 8.240 nan 0.000 0.499 40 V N 1.109 121.010 119.914 -0.022 0.000 3.542 40 V HA 0.405 4.524 4.120 -0.001 0.000 0.296 40 V C 0.951 177.209 176.094 0.272 0.000 1.364 40 V CA -0.086 62.302 62.300 0.145 0.000 1.118 40 V CB -1.597 30.278 31.823 0.086 0.000 0.972 40 V HN 0.988 nan 8.190 nan 0.000 0.430 41 H N 2.124 121.271 119.070 0.130 0.000 3.187 41 H HA 0.290 4.845 4.556 -0.001 0.000 0.286 41 H C 1.483 177.016 175.328 0.342 0.000 0.944 41 H CA 0.591 56.772 56.048 0.222 0.000 1.429 41 H CB 0.163 30.060 29.762 0.226 0.000 1.483 41 H HN 0.676 nan 8.280 nan 0.000 0.555 42 G N 3.637 112.656 108.800 0.366 0.000 2.203 42 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.263 42 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.263 42 G C 0.056 174.958 174.900 0.004 0.000 1.012 42 G CA 0.776 45.945 45.100 0.115 0.000 0.749 42 G HN 0.802 nan 8.290 nan 0.000 0.512 43 S N -2.058 113.716 115.700 0.124 0.000 2.607 43 S HA 0.670 5.140 4.470 -0.001 0.000 0.273 43 S C 0.832 175.530 174.600 0.164 0.000 1.148 43 S CA -0.528 57.736 58.200 0.108 0.000 0.833 43 S CB 1.191 64.510 63.200 0.198 0.000 1.130 43 S HN 0.379 nan 8.310 nan 0.000 0.470 44 L N 1.540 122.865 121.223 0.170 0.000 2.567 44 L HA 0.476 4.815 4.340 -0.001 0.000 0.225 44 L C -0.336 176.669 176.870 0.224 0.000 1.119 44 L CA 0.351 55.283 54.840 0.154 0.000 0.871 44 L CB 0.139 42.267 42.059 0.115 0.000 1.036 44 L HN 0.560 nan 8.230 nan 0.000 0.459 45 F N -0.043 119.970 119.950 0.105 0.000 2.591 45 F HA 0.474 5.000 4.527 -0.001 0.000 0.309 45 F C -2.519 173.469 175.800 0.313 0.000 1.098 45 F CA -2.459 55.596 58.000 0.092 0.000 0.937 45 F CB 1.817 40.689 39.000 -0.213 0.000 1.250 45 F HN -0.313 nan 8.300 nan 0.000 0.447 46 P HA 0.025 nan 4.420 nan 0.000 0.262 46 P C -1.238 176.325 177.300 0.439 0.000 1.182 46 P CA 0.433 63.576 63.100 0.071 0.000 0.761 46 P CB 0.138 31.780 31.700 -0.097 0.000 0.795 47 W N 2.857 124.245 121.300 0.146 0.000 3.047 47 W HA 0.635 5.293 4.660 -0.003 0.000 0.341 47 W C -1.555 174.971 176.519 0.012 0.000 1.225 47 W CA -1.148 56.276 57.345 0.131 0.000 1.150 47 W CB 0.634 30.100 29.460 0.010 0.000 1.470 47 W HN 0.558 nan 8.180 nan 0.000 0.578 48 c N 0.078 118.736 118.600 0.096 0.000 2.994 48 c HA 0.750 5.319 4.570 -0.001 0.000 0.305 48 c C 0.014 173.916 174.090 -0.313 0.000 1.251 48 c CA -0.596 55.521 56.329 -0.355 0.000 1.478 48 c CB 1.273 43.700 42.510 -0.138 0.000 1.922 48 c HN 0.831 nan 8.230 nan 0.000 0.472 49 S N 0.421 115.468 115.700 -1.089 0.000 2.586 49 S HA 0.531 5.001 4.470 -0.001 0.000 0.274 49 S C 0.568 174.984 174.600 -0.306 0.000 1.281 49 S CA -0.707 57.230 58.200 -0.439 0.000 1.035 49 S CB 0.437 63.351 63.200 -0.477 0.000 0.962 49 S HN 0.778 nan 8.310 nan 0.000 0.512 50 L N 2.568 123.721 121.223 -0.116 0.000 2.592 50 L HA 0.347 4.686 4.340 -0.001 0.000 0.227 50 L C -0.091 176.725 176.870 -0.089 0.000 1.127 50 L CA 0.328 55.091 54.840 -0.128 0.000 0.884 50 L CB -0.140 41.855 42.059 -0.108 0.000 1.065 50 L HN 0.578 nan 8.230 nan 0.000 0.457 51 D N -0.855 119.519 120.400 -0.042 0.000 2.819 51 D HA 0.281 4.920 4.640 -0.001 0.000 0.232 51 D C 0.509 176.870 176.300 0.101 0.000 1.160 51 D CA -0.076 53.931 54.000 0.012 0.000 0.858 51 D CB 2.550 43.354 40.800 0.007 0.000 1.610 51 D HN -0.141 nan 8.370 nan 0.000 0.481 52 A N 1.751 124.632 122.820 0.103 0.000 1.917 52 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 52 A C 0.881 178.595 177.584 0.216 0.000 1.182 52 A CA 1.529 53.662 52.037 0.160 0.000 0.633 52 A CB -0.123 18.934 19.000 0.095 0.000 0.819 52 A HN 0.500 nan 8.150 nan 0.000 0.448 53 D N -1.746 118.756 120.400 0.171 0.000 2.427 53 D HA 0.335 4.974 4.640 -0.001 0.000 0.226 53 D C -0.705 175.734 176.300 0.232 0.000 1.076 53 D CA -0.740 53.378 54.000 0.196 0.000 0.849 53 D CB -0.026 40.846 40.800 0.120 0.000 1.052 53 D HN 0.242 nan 8.370 nan 0.000 0.515 54 Y N 3.738 124.174 120.300 0.227 0.000 2.802 54 Y HA 0.118 4.667 4.550 -0.001 0.000 0.333 54 Y C 0.726 176.726 175.900 0.167 0.000 1.244 54 Y CA 0.547 58.789 58.100 0.238 0.000 1.558 54 Y CB 0.496 39.212 38.460 0.428 0.000 1.233 54 Y HN 0.266 nan 8.280 nan 0.000 0.547 55 V N 3.103 122.733 119.914 -0.474 0.000 2.925 55 V HA 0.512 4.631 4.120 -0.001 0.000 0.361 55 V C 0.821 176.585 176.094 -0.549 0.000 1.361 55 V CA 0.109 62.183 62.300 -0.377 0.000 1.184 55 V CB 0.132 31.860 31.823 -0.159 0.000 1.245 55 V HN 1.283 nan 8.190 nan 0.000 0.575 56 G N 1.153 109.221 108.800 -1.219 0.000 2.194 56 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.236 56 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.236 56 G C 0.272 175.034 174.900 -0.230 0.000 0.987 56 G CA 0.076 44.822 45.100 -0.590 0.000 0.635 56 G HN 0.624 nan 8.290 nan 0.000 0.520 57 R N 0.686 121.021 120.500 -0.276 0.000 2.229 57 R HA 0.584 4.923 4.340 -0.001 0.000 0.328 57 R C 0.129 176.487 176.300 0.098 0.000 1.009 57 R CA -0.135 55.891 56.100 -0.125 0.000 0.864 57 R CB 0.866 31.077 30.300 -0.148 0.000 1.085 57 R HN 0.566 nan 8.270 nan 0.000 0.453 58 W N 1.910 123.163 121.300 -0.079 0.000 3.005 58 W HA 0.520 5.181 4.660 0.002 0.000 0.343 58 W C -1.692 174.743 176.519 -0.140 0.000 1.243 58 W CA -1.103 56.212 57.345 -0.051 0.000 1.186 58 W CB 1.004 30.455 29.460 -0.015 0.000 1.453 58 W HN 0.486 nan 8.180 nan 0.000 0.575 59 K N 0.379 120.868 120.400 0.149 0.000 2.556 59 K HA 0.503 4.822 4.320 -0.001 0.000 0.274 59 K C -1.942 174.804 176.600 0.243 0.000 0.966 59 K CA -0.833 55.393 56.287 -0.101 0.000 0.865 59 K CB 1.981 34.408 32.500 -0.122 0.000 1.444 59 K HN 0.261 nan 8.250 nan 0.000 0.433 60 Y N 0.503 121.006 120.300 0.339 0.000 2.336 60 Y HA 0.187 4.736 4.550 -0.002 0.000 0.331 60 Y C 0.354 176.423 175.900 0.282 0.000 1.211 60 Y CA -0.660 57.698 58.100 0.430 0.000 1.346 60 Y CB 0.879 39.519 38.460 0.301 0.000 1.271 60 Y HN 0.510 nan 8.280 nan 0.000 0.538 61 c N 3.276 122.150 118.600 0.457 0.000 2.435 61 c HA 0.740 5.309 4.570 -0.001 0.000 0.375 61 c C 0.749 174.976 174.090 0.228 0.000 1.281 61 c CA -0.896 55.506 56.329 0.123 0.000 1.963 61 c CB -0.772 41.513 42.510 -0.375 0.000 2.490 61 c HN 0.908 nan 8.230 nan 0.000 0.557 62 A N 2.304 125.224 122.820 0.167 0.000 2.248 62 A HA 0.378 4.697 4.320 -0.001 0.000 0.316 62 A C 1.159 178.927 177.584 0.307 0.000 1.101 62 A CA -0.308 51.873 52.037 0.240 0.000 0.875 62 A CB 0.231 19.327 19.000 0.160 0.000 1.207 62 A HN 0.920 nan 8.150 nan 0.000 0.504 63 Q N -0.077 119.923 119.800 0.333 0.000 2.112 63 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 63 Q C 2.041 178.241 176.000 0.332 0.000 0.987 63 Q CA 2.458 58.481 55.803 0.366 0.000 0.858 63 Q CB -0.204 28.651 28.738 0.195 0.000 0.905 63 Q HN 0.791 nan 8.270 nan 0.000 0.420 64 R N -0.378 120.248 120.500 0.210 0.000 2.189 64 R HA -0.106 4.233 4.340 -0.001 0.000 0.223 64 R C 0.916 177.316 176.300 0.167 0.000 1.092 64 R CA 1.575 57.773 56.100 0.165 0.000 0.989 64 R CB -0.087 30.280 30.300 0.112 0.000 0.876 64 R HN 0.254 nan 8.270 nan 0.000 0.457 65 D N 0.272 120.759 120.400 0.145 0.000 2.277 65 D HA -0.054 4.585 4.640 -0.001 0.000 0.208 65 D C 0.007 176.404 176.300 0.162 0.000 0.962 65 D CA 0.610 54.663 54.000 0.088 0.000 0.865 65 D CB -0.134 40.656 40.800 -0.016 0.000 0.939 65 D HN 0.173 nan 8.370 nan 0.000 0.510 66 Y N 1.264 121.681 120.300 0.195 0.000 2.578 66 Y HA 0.153 4.702 4.550 -0.002 0.000 0.339 66 Y C 1.141 177.119 175.900 0.131 0.000 1.231 66 Y CA -0.647 57.535 58.100 0.137 0.000 1.461 66 Y CB 0.364 38.849 38.460 0.040 0.000 1.323 66 Y HN -0.156 nan 8.280 nan 0.000 0.590 67 A N 4.319 127.181 122.820 0.070 0.000 2.546 67 A HA 0.174 4.494 4.320 -0.001 0.000 0.243 67 A C 0.052 177.656 177.584 0.035 0.000 1.063 67 A CA -0.374 51.633 52.037 -0.051 0.000 0.757 67 A CB -0.086 18.648 19.000 -0.443 0.000 0.991 67 A HN 0.776 nan 8.150 nan 0.000 0.503 68 K N 1.214 121.655 120.400 0.068 0.000 2.123 68 K HA 0.385 4.705 4.320 -0.001 0.000 0.248 68 K C -0.353 176.201 176.600 -0.077 0.000 0.969 68 K CA -0.704 55.598 56.287 0.025 0.000 0.882 68 K CB 1.265 33.806 32.500 0.068 0.000 1.080 68 K HN 0.744 nan 8.250 nan 0.000 0.441 69 c N 1.531 120.032 118.600 -0.165 0.000 2.597 69 c HA 0.023 4.592 4.570 -0.001 0.000 0.412 69 c C 0.482 174.248 174.090 -0.540 0.000 1.348 69 c CA -0.556 55.506 56.329 -0.445 0.000 1.769 69 c CB -0.609 41.489 42.510 -0.687 0.000 2.641 69 c HN 0.364 nan 8.230 nan 0.000 0.612 70 V N 4.418 124.014 119.914 -0.531 0.000 2.347 70 V HA 0.433 4.552 4.120 -0.001 0.000 0.280 70 V C -0.280 175.680 176.094 -0.224 0.000 1.021 70 V CA 0.058 62.204 62.300 -0.257 0.000 0.847 70 V CB 0.283 32.082 31.823 -0.041 0.000 0.990 70 V HN 0.691 nan 8.190 nan 0.000 0.444 71 F N 6.099 126.171 119.950 0.202 0.000 2.507 71 F HA 0.637 5.163 4.527 -0.002 0.000 0.325 71 F C -1.610 174.267 175.800 0.128 0.000 1.116 71 F CA -1.986 56.130 58.000 0.193 0.000 0.930 71 F CB 2.117 41.198 39.000 0.134 0.000 1.146 71 F HN 0.364 nan 8.300 nan 0.000 0.447 72 P HA 0.407 nan 4.420 nan 0.000 0.278 72 P C -1.359 176.143 177.300 0.337 0.000 1.258 72 P CA -0.328 62.944 63.100 0.287 0.000 0.811 72 P CB 1.359 33.127 31.700 0.113 0.000 1.063 73 F N -1.053 119.049 119.950 0.253 0.000 2.588 73 F HA 0.670 5.196 4.527 -0.002 0.000 0.314 73 F C -0.849 175.119 175.800 0.280 0.000 1.069 73 F CA -1.478 56.651 58.000 0.214 0.000 0.931 73 F CB 1.046 40.139 39.000 0.156 0.000 1.260 73 F HN 0.030 nan 8.300 nan 0.000 0.465 74 I N 3.475 124.337 120.570 0.486 0.000 2.331 74 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 74 I C -1.424 175.076 176.117 0.639 0.000 0.998 74 I CA -0.849 60.695 61.300 0.407 0.000 1.267 74 I CB 1.421 39.580 38.000 0.265 0.000 1.386 74 I HN 0.698 nan 8.210 nan 0.000 0.476 75 Y N 4.820 125.399 120.300 0.466 0.000 2.396 75 Y HA 0.516 5.066 4.550 -0.001 0.000 0.332 75 Y C 0.542 176.661 175.900 0.365 0.000 1.034 75 Y CA -1.027 57.351 58.100 0.463 0.000 1.057 75 Y CB 1.893 40.559 38.460 0.344 0.000 1.220 75 Y HN 0.759 nan 8.280 nan 0.000 0.440 76 G N 3.207 111.795 108.800 -0.354 0.000 2.225 76 G HA2 0.008 3.967 3.960 -0.001 0.000 0.267 76 G HA3 0.008 3.967 3.960 -0.001 0.000 0.267 76 G C 1.128 175.971 174.900 -0.095 0.000 1.024 76 G CA 1.035 45.917 45.100 -0.364 0.000 0.784 76 G HN 2.245 nan 8.290 nan 0.000 0.507 77 G N -1.870 106.937 108.800 0.013 0.000 2.184 77 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 77 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 77 G C 0.388 175.303 174.900 0.024 0.000 0.975 77 G CA 1.243 46.360 45.100 0.029 0.000 0.642 77 G HN 1.010 nan 8.290 nan 0.000 0.536 78 K N 0.120 120.551 120.400 0.052 0.000 2.208 78 K HA 0.585 4.904 4.320 -0.001 0.000 0.247 78 K C 0.025 176.582 176.600 -0.072 0.000 0.953 78 K CA -0.876 55.383 56.287 -0.047 0.000 0.837 78 K CB 1.419 33.850 32.500 -0.114 0.000 1.131 78 K HN 0.025 nan 8.250 nan 0.000 0.431 79 K N 2.094 122.349 120.400 -0.242 0.000 2.201 79 K HA 0.304 4.623 4.320 -0.001 0.000 0.278 79 K C -0.583 175.665 176.600 -0.588 0.000 1.027 79 K CA -0.421 55.717 56.287 -0.248 0.000 0.909 79 K CB 0.528 32.934 32.500 -0.158 0.000 1.062 79 K HN 0.442 nan 8.250 nan 0.000 0.465 80 Y N 0.876 120.874 120.300 -0.505 0.000 2.364 80 Y HA 0.181 4.731 4.550 -0.001 0.000 0.340 80 Y C 1.224 176.851 175.900 -0.454 0.000 0.975 80 Y CA -0.509 57.199 58.100 -0.653 0.000 1.089 80 Y CB 1.730 39.413 38.460 -1.294 0.000 1.192 80 Y HN 0.518 nan 8.280 nan 0.000 0.454 81 E N 0.983 121.037 120.200 -0.243 0.000 2.476 81 E HA 0.079 4.428 4.350 -0.001 0.000 0.199 81 E C 0.308 176.479 176.600 -0.715 0.000 1.021 81 E CA 0.372 56.605 56.400 -0.278 0.000 0.907 81 E CB 0.718 30.282 29.700 -0.226 0.000 0.974 81 E HN 0.753 nan 8.360 nan 0.000 0.489 82 T N -2.840 111.383 114.554 -0.551 0.000 2.778 82 T HA 0.367 4.716 4.350 -0.001 0.000 0.293 82 T C 0.182 174.839 174.700 -0.072 0.000 1.144 82 T CA -0.801 60.907 62.100 -0.655 0.000 1.010 82 T CB 1.168 69.835 68.868 -0.335 0.000 1.325 82 T HN -0.065 nan 8.240 nan 0.000 0.515 83 c N 1.511 120.143 118.600 0.054 0.000 2.676 83 c HA 0.702 5.271 4.570 -0.001 0.000 0.416 83 c C 1.066 175.110 174.090 -0.077 0.000 1.299 83 c CA 0.003 56.390 56.329 0.096 0.000 2.048 83 c CB 0.019 42.583 42.510 0.090 0.000 2.713 83 c HN 1.035 nan 8.230 nan 0.000 0.624 84 T N 0.532 114.914 114.554 -0.286 0.000 2.896 84 T HA 0.374 4.723 4.350 -0.001 0.000 0.297 84 T C 0.287 174.828 174.700 -0.265 0.000 1.108 84 T CA -0.637 61.298 62.100 -0.275 0.000 1.004 84 T CB 1.080 69.734 68.868 -0.357 0.000 1.159 84 T HN 0.744 nan 8.240 nan 0.000 0.499 85 K N 1.879 122.245 120.400 -0.057 0.000 2.353 85 K HA 0.362 4.681 4.320 -0.001 0.000 0.195 85 K C 0.427 177.117 176.600 0.149 0.000 1.031 85 K CA -0.069 56.264 56.287 0.075 0.000 1.079 85 K CB 0.239 32.774 32.500 0.057 0.000 0.857 85 K HN 0.561 nan 8.250 nan 0.000 0.535 86 I N 1.743 122.376 120.570 0.105 0.000 2.741 86 I HA -0.118 4.051 4.170 -0.001 0.000 0.288 86 I C 1.216 177.511 176.117 0.296 0.000 1.192 86 I CA 0.932 62.352 61.300 0.200 0.000 1.426 86 I CB 0.208 38.364 38.000 0.260 0.000 1.367 86 I HN 0.502 nan 8.210 nan 0.000 0.563 87 G N 3.875 112.842 108.800 0.280 0.000 2.179 87 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 87 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 87 G C 0.689 175.623 174.900 0.056 0.000 0.977 87 G CA 0.638 45.877 45.100 0.232 0.000 0.641 87 G HN 0.657 nan 8.290 nan 0.000 0.533 88 S N -0.502 115.287 115.700 0.149 0.000 3.325 88 S HA 0.285 4.754 4.470 -0.001 0.000 0.254 88 S C 1.556 176.321 174.600 0.275 0.000 1.084 88 S CA 1.294 59.600 58.200 0.178 0.000 0.786 88 S CB -0.288 63.078 63.200 0.278 0.000 0.849 88 S HN 1.842 nan 8.310 nan 0.000 0.483 89 M N 0.667 120.408 119.600 0.235 0.000 2.576 89 M HA -0.129 4.350 4.480 -0.001 0.000 0.200 89 M C 0.148 176.618 176.300 0.283 0.000 0.487 89 M CA 1.413 56.834 55.300 0.201 0.000 0.553 89 M CB -2.457 30.232 32.600 0.148 0.000 2.042 89 M HN 0.784 nan 8.290 nan 0.000 0.758 90 W N -1.148 120.179 121.300 0.044 0.000 5.233 90 W HA 0.456 5.115 4.660 -0.001 0.000 0.164 90 W C -0.819 175.697 176.519 -0.004 0.000 1.120 90 W CA 0.045 57.395 57.345 0.008 0.000 1.836 90 W CB 0.295 29.746 29.460 -0.015 0.000 0.544 90 W HN 0.227 nan 8.180 nan 0.000 1.083 91 M N 3.413 122.276 119.600 -1.229 0.000 2.327 91 M HA 0.281 4.761 4.480 -0.001 0.000 0.298 91 M C 0.279 176.382 176.300 -0.327 0.000 1.065 91 M CA -0.650 53.970 55.300 -1.133 0.000 0.916 91 M CB 1.940 33.205 32.600 -2.225 0.000 1.630 91 M HN 0.114 nan 8.290 nan 0.000 0.442 92 S N 3.771 119.393 115.700 -0.132 0.000 2.572 92 S HA 0.550 5.019 4.470 -0.001 0.000 0.279 92 S C -0.570 174.177 174.600 0.246 0.000 1.341 92 S CA -0.389 57.834 58.200 0.038 0.000 1.043 92 S CB 0.632 63.816 63.200 -0.027 0.000 0.887 92 S HN 0.738 nan 8.310 nan 0.000 0.516 93 W N 0.692 122.002 121.300 0.017 0.000 3.038 93 W HA 0.669 5.328 4.660 -0.001 0.000 0.347 93 W C -1.183 175.300 176.519 -0.061 0.000 1.219 93 W CA -1.405 55.943 57.345 0.005 0.000 1.142 93 W CB 0.567 29.932 29.460 -0.158 0.000 1.484 93 W HN 1.123 nan 8.180 nan 0.000 0.586 94 c N -0.217 118.388 118.600 0.007 0.000 3.173 94 c HA 0.736 5.305 4.570 -0.001 0.000 0.310 94 c C 0.095 173.903 174.090 -0.471 0.000 1.306 94 c CA -0.616 55.428 56.329 -0.476 0.000 1.426 94 c CB 1.256 43.651 42.510 -0.191 0.000 1.800 94 c HN 0.834 nan 8.230 nan 0.000 0.470 95 S N -0.060 114.889 115.700 -1.251 0.000 2.601 95 S HA 0.550 5.019 4.470 -0.001 0.000 0.271 95 S C 0.358 174.757 174.600 -0.334 0.000 1.305 95 S CA -0.611 57.233 58.200 -0.593 0.000 1.022 95 S CB 0.345 63.139 63.200 -0.677 0.000 0.940 95 S HN 0.763 nan 8.310 nan 0.000 0.525 96 L N 3.033 124.153 121.223 -0.170 0.000 2.700 96 L HA 0.294 4.633 4.340 -0.001 0.000 0.234 96 L C 0.416 177.255 176.870 -0.052 0.000 1.156 96 L CA -0.207 54.553 54.840 -0.133 0.000 0.946 96 L CB -0.196 41.783 42.059 -0.133 0.000 1.216 96 L HN 0.726 nan 8.230 nan 0.000 0.493 97 S N -3.070 112.588 115.700 -0.070 0.000 2.596 97 S HA 0.468 4.937 4.470 -0.001 0.000 0.270 97 S C -2.550 172.115 174.600 0.108 0.000 1.155 97 S CA -1.016 57.210 58.200 0.044 0.000 0.827 97 S CB 1.886 65.037 63.200 -0.083 0.000 1.130 97 S HN -0.270 nan 8.310 nan 0.000 0.467 98 P HA 0.065 nan 4.420 nan 0.000 0.222 98 P C -0.184 177.263 177.300 0.246 0.000 1.147 98 P CA 1.108 64.333 63.100 0.207 0.000 0.790 98 P CB -0.137 31.665 31.700 0.170 0.000 0.780 99 N N -1.757 117.061 118.700 0.196 0.000 2.617 99 N HA 0.085 4.824 4.740 -0.001 0.000 0.263 99 N C 0.281 175.898 175.510 0.178 0.000 1.074 99 N CA -0.472 52.706 53.050 0.213 0.000 0.841 99 N CB 0.318 38.892 38.487 0.146 0.000 1.221 99 N HN -0.194 nan 8.380 nan 0.000 0.529 100 Y N 3.527 123.938 120.300 0.186 0.000 2.242 100 Y HA -0.154 4.395 4.550 -0.002 0.000 0.291 100 Y C 1.313 177.291 175.900 0.130 0.000 1.137 100 Y CA 1.674 59.854 58.100 0.133 0.000 1.181 100 Y CB 0.207 38.832 38.460 0.275 0.000 0.989 100 Y HN 0.543 nan 8.280 nan 0.000 0.527 101 D N 0.398 120.929 120.400 0.218 0.000 2.133 101 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 101 D C 1.915 178.165 176.300 -0.083 0.000 0.997 101 D CA 1.759 55.804 54.000 0.075 0.000 0.840 101 D CB -0.113 40.774 40.800 0.145 0.000 0.947 101 D HN 0.452 nan 8.370 nan 0.000 0.452 102 K N 0.009 120.381 120.400 -0.046 0.000 2.021 102 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 102 K C 1.508 178.031 176.600 -0.128 0.000 1.047 102 K CA 0.961 57.214 56.287 -0.056 0.000 0.943 102 K CB 0.179 32.684 32.500 0.008 0.000 0.725 102 K HN 0.028 nan 8.250 nan 0.000 0.439 103 D N 0.200 120.480 120.400 -0.199 0.000 2.271 103 D HA 0.007 4.646 4.640 -0.001 0.000 0.206 103 D C 0.107 176.136 176.300 -0.452 0.000 0.967 103 D CA 0.330 54.132 54.000 -0.331 0.000 0.867 103 D CB 0.196 40.640 40.800 -0.593 0.000 0.960 103 D HN 0.098 nan 8.370 nan 0.000 0.509 104 R N -0.370 119.761 120.500 -0.614 0.000 3.758 104 R HA -0.166 4.173 4.340 -0.001 0.000 0.299 104 R C -0.118 176.039 176.300 -0.238 0.000 1.182 104 R CA 0.625 56.257 56.100 -0.779 0.000 0.809 104 R CB -2.348 27.663 30.300 -0.482 0.000 1.249 104 R HN 0.183 nan 8.270 nan 0.000 0.497 105 A N 1.362 124.014 122.820 -0.279 0.000 2.290 105 A HA 0.642 4.961 4.320 -0.001 0.000 0.310 105 A C 0.064 177.696 177.584 0.080 0.000 1.202 105 A CA -0.235 51.661 52.037 -0.236 0.000 0.837 105 A CB 0.567 19.148 19.000 -0.697 0.000 1.139 105 A HN 0.457 nan 8.150 nan 0.000 0.509 106 W N 1.552 122.760 121.300 -0.152 0.000 2.959 106 W HA 0.692 5.352 4.660 -0.001 0.000 0.358 106 W C -1.564 174.842 176.519 -0.189 0.000 1.228 106 W CA -0.898 56.360 57.345 -0.145 0.000 1.183 106 W CB 0.714 30.079 29.460 -0.158 0.000 1.467 106 W HN 0.900 nan 8.180 nan 0.000 0.578 107 K N 0.288 120.705 120.400 0.027 0.000 2.551 107 K HA 0.519 4.839 4.320 -0.001 0.000 0.269 107 K C -1.986 174.706 176.600 0.154 0.000 0.949 107 K CA -0.868 55.304 56.287 -0.192 0.000 0.849 107 K CB 2.199 34.599 32.500 -0.167 0.000 1.411 107 K HN 0.428 nan 8.250 nan 0.000 0.432 108 Y N 0.698 121.118 120.300 0.200 0.000 2.326 108 Y HA 0.171 4.721 4.550 -0.002 0.000 0.333 108 Y C 0.644 176.596 175.900 0.087 0.000 1.240 108 Y CA -0.582 57.650 58.100 0.220 0.000 1.365 108 Y CB 0.981 39.523 38.460 0.135 0.000 1.289 108 Y HN 0.531 nan 8.280 nan 0.000 0.548 109 c N 0.000 118.749 118.600 0.248 0.000 2.653 109 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 109 c CA 0.000 56.405 56.329 0.127 0.000 1.963 109 c CB 0.000 42.580 42.510 0.116 0.000 2.134 109 c HN 0.000 nan 8.230 nan 0.000 0.568