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 1qfw_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLQQSGAELV KPGASVKLSc KASDYTFTSY WMHWVKQRPG QGLEWIGEIP DATA SEQUENCE TNGRTXYYNE KXXXKATLTV AASASTAAMQ ASSLTSEDSA VYYcARRYGN DATA SEQUENCE SFDYWGQGTT VTVSS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.142 176.000 0.236 0.000 1.003 3 Q CA 0.000 55.956 55.803 0.255 0.000 1.022 3 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 4 L N 1.366 122.703 121.223 0.190 0.000 2.491 4 L HA 0.481 4.821 4.340 -0.001 0.000 0.260 4 L C -0.654 176.263 176.870 0.078 0.000 1.200 4 L CA 0.033 54.951 54.840 0.129 0.000 0.882 4 L CB 2.221 44.414 42.059 0.224 0.000 1.058 4 L HN 0.868 nan 8.230 nan 0.000 0.487 5 Q N 2.512 122.338 119.800 0.043 0.000 2.472 5 Q HA 0.271 4.610 4.340 -0.001 0.000 0.227 5 Q C -0.549 175.479 176.000 0.048 0.000 1.156 5 Q CA 0.366 56.195 55.803 0.043 0.000 0.924 5 Q CB 0.471 29.229 28.738 0.033 0.000 1.354 5 Q HN 0.567 nan 8.270 nan 0.000 0.525 6 Q N 2.097 121.934 119.800 0.062 0.000 2.296 6 Q HA 0.316 4.656 4.340 -0.001 0.000 0.257 6 Q C -1.016 175.054 176.000 0.116 0.000 0.942 6 Q CA -0.140 55.717 55.803 0.090 0.000 0.939 6 Q CB 1.394 30.174 28.738 0.069 0.000 1.198 6 Q HN 0.548 nan 8.270 nan 0.000 0.429 7 S N 1.516 117.302 115.700 0.144 0.000 2.451 7 S HA 0.784 5.253 4.470 -0.001 0.000 0.301 7 S C -0.628 174.043 174.600 0.118 0.000 1.116 7 S CA -0.453 57.813 58.200 0.110 0.000 1.093 7 S CB 1.269 64.523 63.200 0.090 0.000 1.017 7 S HN 0.707 nan 8.310 nan 0.000 0.482 8 G N 2.159 111.004 108.800 0.076 0.000 2.704 8 G HA2 0.616 4.575 3.960 -0.001 0.000 0.279 8 G HA3 0.616 4.575 3.960 -0.001 0.000 0.279 8 G C -0.557 174.352 174.900 0.015 0.000 1.510 8 G CA -0.362 44.770 45.100 0.055 0.000 1.144 8 G HN 0.885 nan 8.290 nan 0.000 0.564 9 A N 1.886 124.712 122.820 0.010 0.000 2.257 9 A HA 0.803 5.123 4.320 -0.001 0.000 0.289 9 A C 0.931 178.496 177.584 -0.032 0.000 1.095 9 A CA -0.026 52.006 52.037 -0.008 0.000 0.836 9 A CB 0.810 19.809 19.000 -0.001 0.000 1.111 9 A HN 0.837 nan 8.150 nan 0.000 0.497 10 E N -0.272 119.905 120.200 -0.039 0.000 2.571 10 E HA 0.245 4.594 4.350 -0.001 0.000 0.222 10 E C -0.586 175.981 176.600 -0.055 0.000 0.904 10 E CA -0.292 56.070 56.400 -0.063 0.000 1.157 10 E CB 0.020 29.680 29.700 -0.067 0.000 1.158 10 E HN 0.427 nan 8.360 nan 0.000 0.540 11 L N 2.073 123.275 121.223 -0.036 0.000 2.312 11 L HA 0.481 4.820 4.340 -0.001 0.000 0.281 11 L C -0.944 175.910 176.870 -0.026 0.000 1.070 11 L CA -0.642 54.179 54.840 -0.030 0.000 0.805 11 L CB 1.777 43.823 42.059 -0.022 0.000 1.174 11 L HN -0.032 nan 8.230 nan 0.000 0.434 12 V N 1.901 121.799 119.914 -0.025 0.000 2.963 12 V HA 0.268 4.387 4.120 -0.001 0.000 0.272 12 V C 0.059 176.143 176.094 -0.017 0.000 1.559 12 V CA -1.086 61.203 62.300 -0.019 0.000 0.959 12 V CB 1.610 33.422 31.823 -0.017 0.000 1.202 12 V HN 0.769 nan 8.190 nan 0.000 0.447 13 K N 5.064 125.456 120.400 -0.013 0.000 2.274 13 K HA 0.268 4.587 4.320 -0.001 0.000 0.255 13 K C -1.934 174.660 176.600 -0.010 0.000 1.005 13 K CA -0.015 56.266 56.287 -0.011 0.000 0.864 13 K CB -0.654 31.841 32.500 -0.009 0.000 1.013 13 K HN 0.661 nan 8.250 nan 0.000 0.519 14 P HA 0.182 nan 4.420 nan 0.000 0.238 14 P C -0.201 177.095 177.300 -0.007 0.000 1.729 14 P CA 0.458 63.554 63.100 -0.007 0.000 1.055 14 P CB -0.543 31.154 31.700 -0.005 0.000 1.980 15 G N 0.139 108.934 108.800 -0.008 0.000 2.660 15 G HA2 0.436 4.395 3.960 -0.001 0.000 0.294 15 G HA3 0.436 4.395 3.960 -0.001 0.000 0.294 15 G C 0.834 175.729 174.900 -0.010 0.000 1.369 15 G CA -0.118 44.977 45.100 -0.008 0.000 0.912 15 G HN 0.127 nan 8.290 nan 0.000 0.479 16 A N 0.410 123.223 122.820 -0.011 0.000 1.933 16 A HA -0.146 4.174 4.320 -0.001 0.000 0.252 16 A C 1.297 178.871 177.584 -0.015 0.000 2.192 16 A CA 2.780 54.809 52.037 -0.013 0.000 0.766 16 A CB -0.829 18.163 19.000 -0.014 0.000 0.834 16 A HN 1.677 nan 8.150 nan 0.000 0.553 17 S N -2.412 113.280 115.700 -0.014 0.000 2.626 17 S HA 0.507 4.977 4.470 -0.001 0.000 0.275 17 S C -0.691 173.901 174.600 -0.013 0.000 1.175 17 S CA -0.116 58.075 58.200 -0.015 0.000 0.982 17 S CB 1.796 64.985 63.200 -0.018 0.000 1.093 17 S HN 1.492 nan 8.310 nan 0.000 0.472 18 V N -0.933 118.974 119.914 -0.012 0.000 2.864 18 V HA 1.064 5.183 4.120 -0.001 0.000 0.314 18 V C -0.277 175.808 176.094 -0.016 0.000 1.073 18 V CA -0.724 61.570 62.300 -0.010 0.000 0.956 18 V CB 1.086 32.906 31.823 -0.005 0.000 1.023 18 V HN 1.004 nan 8.190 nan 0.000 0.435 19 K N 2.754 123.144 120.400 -0.017 0.000 2.306 19 K HA 0.980 5.299 4.320 -0.001 0.000 0.236 19 K C -1.246 175.337 176.600 -0.028 0.000 1.013 19 K CA -0.847 55.418 56.287 -0.035 0.000 0.857 19 K CB 1.789 34.273 32.500 -0.026 0.000 1.214 19 K HN 0.964 nan 8.250 nan 0.000 0.449 20 L N 0.089 121.267 121.223 -0.074 0.000 2.518 20 L HA 0.765 5.105 4.340 -0.001 0.000 0.257 20 L C -0.974 175.889 176.870 -0.013 0.000 0.980 20 L CA -0.420 54.398 54.840 -0.038 0.000 0.837 20 L CB 2.124 44.120 42.059 -0.106 0.000 1.410 20 L HN 0.910 nan 8.230 nan 0.000 0.410 21 S N 0.884 116.724 115.700 0.232 0.000 2.541 21 S HA 0.536 5.005 4.470 -0.001 0.000 0.271 21 S C -1.422 173.500 174.600 0.537 0.000 1.133 21 S CA -0.380 58.041 58.200 0.368 0.000 0.876 21 S CB 1.507 64.815 63.200 0.180 0.000 1.105 21 S HN 0.738 nan 8.310 nan 0.000 0.470 22 c N 4.197 123.077 118.600 0.465 0.000 3.164 22 c HA 0.795 5.364 4.570 -0.001 0.000 0.250 22 c C 0.456 174.566 174.090 0.034 0.000 1.151 22 c CA -0.158 56.258 56.329 0.146 0.000 1.449 22 c CB -1.252 41.133 42.510 -0.210 0.000 1.825 22 c HN 1.083 nan 8.230 nan 0.000 0.478 23 K N 2.170 122.586 120.400 0.027 0.000 2.380 23 K HA 0.678 4.998 4.320 -0.001 0.000 0.267 23 K C 0.188 176.741 176.600 -0.080 0.000 0.990 23 K CA 0.545 56.808 56.287 -0.040 0.000 0.946 23 K CB 0.541 33.037 32.500 -0.006 0.000 0.937 23 K HN 1.865 nan 8.250 nan 0.000 0.491 24 A N 0.062 122.795 122.820 -0.145 0.000 2.587 24 A HA 0.839 5.158 4.320 -0.001 0.000 0.293 24 A C -0.206 177.330 177.584 -0.079 0.000 1.087 24 A CA 0.205 52.173 52.037 -0.115 0.000 0.692 24 A CB 1.560 20.446 19.000 -0.190 0.000 1.291 24 A HN 1.477 nan 8.150 nan 0.000 0.407 25 S N -0.951 114.744 115.700 -0.010 0.000 2.873 25 S HA 0.576 5.045 4.470 -0.001 0.000 0.303 25 S C -0.828 173.793 174.600 0.034 0.000 1.222 25 S CA 0.665 58.874 58.200 0.016 0.000 0.923 25 S CB 1.022 64.229 63.200 0.012 0.000 1.286 25 S HN 1.137 nan 8.310 nan 0.000 0.571 26 D N -0.447 119.957 120.400 0.006 0.000 3.079 26 D HA -0.127 4.513 4.640 -0.001 0.000 0.214 26 D C -1.136 175.127 176.300 -0.061 0.000 1.145 26 D CA 1.869 55.801 54.000 -0.114 0.000 0.958 26 D CB -0.680 40.058 40.800 -0.103 0.000 1.117 26 D HN 0.386 nan 8.370 nan 0.000 0.416 27 Y N -2.307 118.007 120.300 0.025 0.000 3.060 27 Y HA -0.062 4.488 4.550 -0.001 0.000 0.428 27 Y C 0.253 176.172 175.900 0.031 0.000 1.083 27 Y CA -0.350 57.763 58.100 0.020 0.000 1.358 27 Y CB -0.539 37.930 38.460 0.016 0.000 1.749 27 Y HN -0.218 nan 8.280 nan 0.000 0.509 28 T N 2.729 117.376 114.554 0.155 0.000 2.327 28 T HA -0.177 4.172 4.350 -0.001 0.000 0.180 28 T C 0.956 175.693 174.700 0.061 0.000 1.142 28 T CA 1.240 63.348 62.100 0.013 0.000 3.262 28 T CB -0.742 68.043 68.868 -0.138 0.000 0.793 28 T HN 0.439 nan 8.240 nan 0.000 0.301 29 F N 4.036 123.958 119.950 -0.046 0.000 2.259 29 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 29 F C 2.429 178.182 175.800 -0.078 0.000 1.088 29 F CA 1.597 59.578 58.000 -0.032 0.000 1.358 29 F CB -0.523 38.474 39.000 -0.005 0.000 1.040 29 F HN 0.620 nan 8.300 nan 0.000 0.505 30 T N -2.765 111.695 114.554 -0.158 0.000 3.509 30 T HA 0.104 4.454 4.350 -0.001 0.000 0.250 30 T C 1.306 175.822 174.700 -0.306 0.000 1.076 30 T CA 0.731 62.657 62.100 -0.288 0.000 0.966 30 T CB -0.381 68.382 68.868 -0.175 0.000 1.046 30 T HN 0.155 nan 8.240 nan 0.000 0.591 31 S N -0.870 114.624 115.700 -0.344 0.000 2.663 31 S HA 0.338 4.807 4.470 -0.001 0.000 0.247 31 S C -0.610 173.745 174.600 -0.408 0.000 1.074 31 S CA -0.396 57.547 58.200 -0.427 0.000 0.955 31 S CB 0.347 63.221 63.200 -0.543 0.000 0.901 31 S HN 0.540 nan 8.310 nan 0.000 0.505 32 Y N -0.172 120.041 120.300 -0.145 0.000 2.509 32 Y HA 0.527 5.076 4.550 -0.001 0.000 0.341 32 Y C 0.120 175.939 175.900 -0.135 0.000 1.038 32 Y CA -2.388 55.669 58.100 -0.072 0.000 1.089 32 Y CB 0.158 38.648 38.460 0.049 0.000 1.241 32 Y HN 0.136 nan 8.280 nan 0.000 0.468 33 W N 1.493 122.848 121.300 0.091 0.000 1.525 33 W HA 0.309 4.968 4.660 -0.001 0.000 0.338 33 W C -0.178 176.359 176.519 0.030 0.000 1.606 33 W CA 0.208 57.568 57.345 0.025 0.000 1.854 33 W CB 0.074 29.558 29.460 0.039 0.000 1.510 33 W HN 0.359 nan 8.180 nan 0.000 0.820 34 M N 1.616 121.474 119.600 0.429 0.000 2.361 34 M HA 0.166 4.645 4.480 -0.001 0.000 0.274 34 M C -1.769 174.729 176.300 0.329 0.000 1.035 34 M CA -0.278 55.156 55.300 0.223 0.000 0.907 34 M CB 0.813 33.577 32.600 0.274 0.000 1.971 34 M HN 0.492 nan 8.290 nan 0.000 0.494 35 H N 1.673 120.734 119.070 -0.016 0.000 3.123 35 H HA 0.388 4.944 4.556 -0.001 0.000 0.346 35 H C -2.140 173.187 175.328 -0.002 0.000 1.138 35 H CA -0.850 55.274 56.048 0.126 0.000 1.273 35 H CB 0.132 30.091 29.762 0.328 0.000 1.926 35 H HN 0.734 nan 8.280 nan 0.000 0.524 36 W N 2.401 123.817 121.300 0.193 0.000 2.184 36 W HA 0.438 5.097 4.660 -0.001 0.000 0.338 36 W C 0.437 177.091 176.519 0.225 0.000 1.257 36 W CA -0.362 57.069 57.345 0.144 0.000 1.243 36 W CB 0.997 30.494 29.460 0.061 0.000 1.122 36 W HN 0.542 nan 8.180 nan 0.000 0.585 37 V N 0.445 120.623 119.914 0.440 0.000 2.668 37 V HA 0.543 4.662 4.120 -0.001 0.000 0.304 37 V C -0.782 175.576 176.094 0.440 0.000 1.071 37 V CA -1.740 60.842 62.300 0.469 0.000 0.894 37 V CB 1.301 33.477 31.823 0.588 0.000 1.008 37 V HN 0.545 nan 8.190 nan 0.000 0.425 38 K N 3.996 124.567 120.400 0.286 0.000 2.227 38 K HA 0.580 4.899 4.320 -0.001 0.000 0.280 38 K C -0.458 176.382 176.600 0.400 0.000 1.041 38 K CA -0.215 56.251 56.287 0.299 0.000 0.905 38 K CB 1.546 34.097 32.500 0.085 0.000 1.068 38 K HN 0.939 nan 8.250 nan 0.000 0.470 39 Q N 4.519 124.602 119.800 0.472 0.000 2.347 39 Q HA 0.204 4.544 4.340 -0.001 0.000 0.265 39 Q C -1.210 174.951 176.000 0.268 0.000 1.024 39 Q CA -0.788 55.239 55.803 0.372 0.000 0.731 39 Q CB 1.153 30.180 28.738 0.482 0.000 1.245 39 Q HN 0.701 nan 8.270 nan 0.000 0.472 40 R N 4.426 125.049 120.500 0.205 0.000 2.390 40 R HA 0.352 4.692 4.340 -0.001 0.000 0.291 40 R C -2.166 174.201 176.300 0.111 0.000 1.070 40 R CA -1.446 54.736 56.100 0.138 0.000 1.014 40 R CB 0.551 30.925 30.300 0.123 0.000 1.007 40 R HN 0.418 nan 8.270 nan 0.000 0.466 41 P HA -0.066 nan 4.420 nan 0.000 0.266 41 P C 0.099 177.432 177.300 0.056 0.000 1.186 41 P CA 0.796 63.934 63.100 0.064 0.000 0.767 41 P CB 0.311 32.035 31.700 0.041 0.000 0.820 42 G N -0.550 108.279 108.800 0.048 0.000 2.337 42 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.290 42 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.290 42 G C 0.211 175.134 174.900 0.039 0.000 1.003 42 G CA 0.838 45.960 45.100 0.036 0.000 0.825 42 G HN 1.021 nan 8.290 nan 0.000 0.509 43 Q N -1.696 118.135 119.800 0.052 0.000 2.534 43 Q HA 0.867 5.206 4.340 -0.001 0.000 0.290 43 Q C 0.417 176.456 176.000 0.065 0.000 0.991 43 Q CA 0.346 56.182 55.803 0.054 0.000 0.783 43 Q CB 0.469 29.245 28.738 0.063 0.000 1.470 43 Q HN 1.873 nan 8.270 nan 0.000 0.406 44 G N 0.529 109.363 108.800 0.056 0.000 2.667 44 G HA2 0.548 4.507 3.960 -0.001 0.000 0.250 44 G HA3 0.548 4.507 3.960 -0.001 0.000 0.250 44 G C 0.388 175.350 174.900 0.103 0.000 1.212 44 G CA 0.127 45.261 45.100 0.056 0.000 0.874 44 G HN 1.163 nan 8.290 nan 0.000 0.561 45 L N -1.256 120.038 121.223 0.118 0.000 2.400 45 L HA 0.789 5.129 4.340 -0.001 0.000 0.264 45 L C 0.035 177.027 176.870 0.202 0.000 1.061 45 L CA -0.860 54.100 54.840 0.199 0.000 0.799 45 L CB 0.710 42.930 42.059 0.269 0.000 1.240 45 L HN 0.812 nan 8.230 nan 0.000 0.461 46 E N -0.650 119.701 120.200 0.252 0.000 2.331 46 E HA 0.267 4.617 4.350 -0.001 0.000 0.275 46 E C -1.655 175.155 176.600 0.351 0.000 0.895 46 E CA -0.814 55.746 56.400 0.267 0.000 0.753 46 E CB 1.443 31.264 29.700 0.201 0.000 1.216 46 E HN 0.537 nan 8.360 nan 0.000 0.434 47 W N 3.601 125.013 121.300 0.187 0.000 2.231 47 W HA 0.127 4.786 4.660 -0.001 0.000 0.341 47 W C 0.220 176.841 176.519 0.170 0.000 1.298 47 W CA 0.109 57.582 57.345 0.213 0.000 1.266 47 W CB 0.724 30.304 29.460 0.199 0.000 1.172 47 W HN 0.777 nan 8.180 nan 0.000 0.568 48 I N 2.848 123.228 120.570 -0.317 0.000 3.873 48 I HA 0.563 4.732 4.170 -0.001 0.000 0.284 48 I C 0.711 176.454 176.117 -0.623 0.000 1.186 48 I CA 0.765 61.853 61.300 -0.354 0.000 1.362 48 I CB 0.214 38.136 38.000 -0.130 0.000 1.432 48 I HN 0.431 nan 8.210 nan 0.000 0.454 49 G N 1.324 109.736 108.800 -0.647 0.000 2.633 49 G HA2 0.334 4.294 3.960 -0.001 0.000 0.299 49 G HA3 0.334 4.294 3.960 -0.001 0.000 0.299 49 G C -1.568 173.336 174.900 0.005 0.000 1.501 49 G CA -0.603 44.221 45.100 -0.459 0.000 0.887 49 G HN 0.003 nan 8.290 nan 0.000 0.561 50 E N 0.552 120.793 120.200 0.067 0.000 2.250 50 E HA 0.661 5.010 4.350 -0.001 0.000 0.269 50 E C -0.294 176.480 176.600 0.291 0.000 1.018 50 E CA -0.741 55.847 56.400 0.315 0.000 0.873 50 E CB 2.411 32.285 29.700 0.290 0.000 1.134 50 E HN 0.402 nan 8.360 nan 0.000 0.403 51 I N 0.616 121.448 120.570 0.438 0.000 3.553 51 I HA 0.325 4.494 4.170 -0.001 0.000 0.310 51 I C -2.656 173.628 176.117 0.278 0.000 1.227 51 I CA -2.046 59.440 61.300 0.309 0.000 1.050 51 I CB 1.930 40.064 38.000 0.224 0.000 1.315 51 I HN 0.309 nan 8.210 nan 0.000 0.452 52 P HA 0.162 nan 4.420 nan 0.000 0.491 52 P C 0.328 177.370 177.300 -0.430 0.000 1.226 52 P CA 0.553 63.369 63.100 -0.473 0.000 2.063 52 P CB 1.121 32.246 31.700 -0.959 0.000 1.451 53 T N -3.096 111.224 114.554 -0.389 0.000 2.990 53 T HA 0.095 4.445 4.350 -0.001 0.000 0.237 53 T C 1.614 176.197 174.700 -0.196 0.000 1.009 53 T CA 0.867 62.788 62.100 -0.299 0.000 1.195 53 T CB -0.879 67.791 68.868 -0.330 0.000 0.885 53 T HN -0.242 nan 8.240 nan 0.000 0.424 54 N N 1.594 120.185 118.700 -0.181 0.000 2.250 54 N HA 0.156 4.895 4.740 -0.001 0.000 0.181 54 N C 1.718 177.182 175.510 -0.076 0.000 1.017 54 N CA 1.413 54.398 53.050 -0.108 0.000 0.866 54 N CB -0.260 38.176 38.487 -0.085 0.000 0.985 54 N HN 0.807 nan 8.380 nan 0.000 0.429 55 G N 1.106 109.856 108.800 -0.083 0.000 2.163 55 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.213 55 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.213 55 G C 0.077 174.967 174.900 -0.017 0.000 0.991 55 G CA 0.192 45.270 45.100 -0.038 0.000 0.653 55 G HN 0.590 nan 8.290 nan 0.000 0.518 56 R N 0.428 120.917 120.500 -0.018 0.000 2.539 56 R HA 0.617 4.956 4.340 -0.001 0.000 0.275 56 R C 0.683 176.976 176.300 -0.012 0.000 1.077 56 R CA 0.374 56.458 56.100 -0.027 0.000 1.097 56 R CB 0.474 30.752 30.300 -0.037 0.000 1.018 56 R HN 0.372 nan 8.270 nan 0.000 0.483 60 Y N 1.450 121.691 120.300 -0.098 0.000 2.707 60 Y HA 0.499 5.048 4.550 -0.001 0.000 0.409 60 Y C 0.655 176.390 175.900 -0.274 0.000 1.343 60 Y CA -0.698 57.242 58.100 -0.267 0.000 1.663 60 Y CB 0.681 39.041 38.460 -0.166 0.000 1.678 60 Y HN 0.564 nan 8.280 nan 0.000 0.687 61 N N -1.009 117.694 118.700 0.004 0.000 2.405 61 N HA 0.331 5.070 4.740 -0.001 0.000 0.274 61 N C -2.196 173.342 175.510 0.047 0.000 1.170 61 N CA -0.713 52.353 53.050 0.026 0.000 0.848 61 N CB 2.043 40.533 38.487 0.005 0.000 1.629 61 N HN 0.570 nan 8.380 nan 0.000 0.481 62 E N 0.304 120.550 120.200 0.076 0.000 2.307 62 E HA 0.669 5.018 4.350 -0.001 0.000 0.280 62 E C -1.221 175.422 176.600 0.071 0.000 0.900 62 E CA -0.645 55.790 56.400 0.058 0.000 0.790 62 E CB 1.533 31.258 29.700 0.043 0.000 1.261 62 E HN 0.902 nan 8.360 nan 0.000 0.405 68 A N 0.709 123.326 122.820 -0.339 0.000 2.709 68 A HA 0.424 4.743 4.320 -0.001 0.000 0.241 68 A C 0.638 178.098 177.584 -0.207 0.000 0.879 68 A CA 0.558 52.429 52.037 -0.277 0.000 1.120 68 A CB -0.352 18.499 19.000 -0.248 0.000 1.226 68 A HN 1.513 nan 8.150 nan 0.000 0.468 69 T N 2.005 116.456 114.554 -0.173 0.000 2.666 69 T HA 0.239 4.589 4.350 -0.001 0.000 0.265 69 T C 0.402 175.130 174.700 0.046 0.000 1.009 69 T CA 0.390 62.490 62.100 -0.000 0.000 1.238 69 T CB -1.115 67.737 68.868 -0.027 0.000 0.969 69 T HN 0.849 nan 8.240 nan 0.000 0.515 70 L N 2.922 124.248 121.223 0.170 0.000 2.375 70 L HA 0.911 5.251 4.340 -0.001 0.000 0.268 70 L C -0.327 176.579 176.870 0.060 0.000 1.058 70 L CA -0.955 53.912 54.840 0.044 0.000 0.803 70 L CB 1.645 43.731 42.059 0.044 0.000 1.212 70 L HN 0.555 nan 8.230 nan 0.000 0.451 71 T N 0.489 115.075 114.554 0.053 0.000 2.841 71 T HA 0.730 5.080 4.350 -0.001 0.000 0.296 71 T C -0.926 173.872 174.700 0.164 0.000 1.166 71 T CA -0.493 61.660 62.100 0.089 0.000 1.007 71 T CB 2.408 71.309 68.868 0.055 0.000 1.253 71 T HN 0.553 nan 8.240 nan 0.000 0.511 72 V N 0.448 120.460 119.914 0.164 0.000 3.000 72 V HA 0.755 4.874 4.120 -0.001 0.000 0.300 72 V C -1.410 174.800 176.094 0.194 0.000 1.251 72 V CA -0.855 61.590 62.300 0.243 0.000 0.972 72 V CB 2.120 34.128 31.823 0.309 0.000 1.065 72 V HN 1.184 nan 8.190 nan 0.000 0.431 73 A N 2.781 125.734 122.820 0.221 0.000 2.323 73 A HA 0.779 5.099 4.320 -0.001 0.000 0.305 73 A C 0.856 178.567 177.584 0.211 0.000 1.275 73 A CA 0.223 52.355 52.037 0.157 0.000 0.804 73 A CB 1.390 20.449 19.000 0.098 0.000 1.152 73 A HN 1.571 nan 8.150 nan 0.000 0.487 74 A N 1.722 124.664 122.820 0.203 0.000 2.024 74 A HA -0.050 4.270 4.320 -0.001 0.000 0.220 74 A C 2.199 179.877 177.584 0.157 0.000 1.164 74 A CA 2.486 54.664 52.037 0.236 0.000 0.643 74 A CB -0.279 18.791 19.000 0.116 0.000 0.806 74 A HN 0.698 nan 8.150 nan 0.000 0.451 75 S N -0.753 115.005 115.700 0.096 0.000 2.362 75 S HA 0.141 4.610 4.470 -0.001 0.000 0.221 75 S C 2.187 176.812 174.600 0.042 0.000 1.032 75 S CA 0.831 59.066 58.200 0.059 0.000 0.973 75 S CB -0.253 62.972 63.200 0.043 0.000 0.849 75 S HN 0.770 nan 8.310 nan 0.000 0.465 76 A N 0.666 123.509 122.820 0.039 0.000 2.167 76 A HA 0.302 4.621 4.320 -0.001 0.000 0.214 76 A C 0.893 178.451 177.584 -0.043 0.000 1.151 76 A CA 0.425 52.468 52.037 0.011 0.000 0.735 76 A CB -0.390 18.624 19.000 0.023 0.000 0.802 76 A HN 0.312 nan 8.150 nan 0.000 0.467 77 S N -0.591 115.067 115.700 -0.070 0.000 3.572 77 S HA -0.115 4.354 4.470 -0.001 0.000 0.394 77 S C -0.061 174.252 174.600 -0.478 0.000 0.923 77 S CA 0.972 58.972 58.200 -0.334 0.000 1.291 77 S CB -1.705 61.350 63.200 -0.242 0.000 0.914 77 S HN 1.271 nan 8.310 nan 0.000 0.545 78 T N -0.562 113.796 114.554 -0.327 0.000 3.087 78 T HA 0.630 4.980 4.350 -0.001 0.000 0.351 78 T C -0.441 174.345 174.700 0.143 0.000 1.520 78 T CA 0.265 62.287 62.100 -0.131 0.000 1.111 78 T CB 1.445 70.305 68.868 -0.012 0.000 1.353 78 T HN 0.930 nan 8.240 nan 0.000 0.481 79 A N 2.154 125.159 122.820 0.309 0.000 2.242 79 A HA 0.965 5.285 4.320 -0.001 0.000 0.304 79 A C 0.160 178.013 177.584 0.448 0.000 1.100 79 A CA -0.194 52.151 52.037 0.514 0.000 0.860 79 A CB 0.735 20.232 19.000 0.828 0.000 1.168 79 A HN 1.760 nan 8.150 nan 0.000 0.503 80 A N 0.611 123.547 122.820 0.194 0.000 2.872 80 A HA 0.509 4.829 4.320 -0.001 0.000 0.305 80 A C -0.424 176.914 177.584 -0.411 0.000 1.171 80 A CA -0.242 51.725 52.037 -0.117 0.000 0.782 80 A CB -0.084 18.911 19.000 -0.008 0.000 1.329 80 A HN 1.184 nan 8.150 nan 0.000 0.432 81 M N 2.115 121.122 119.600 -0.989 0.000 2.251 81 M HA 0.213 4.693 4.480 -0.001 0.000 0.346 81 M C 0.121 176.197 176.300 -0.373 0.000 1.499 81 M CA 0.571 55.401 55.300 -0.783 0.000 1.128 81 M CB 0.280 32.239 32.600 -1.068 0.000 1.809 81 M HN 0.651 nan 8.290 nan 0.000 0.464 82 Q N 5.041 124.711 119.800 -0.217 0.000 2.466 82 Q HA 0.583 4.922 4.340 -0.001 0.000 0.242 82 Q C -1.367 174.580 176.000 -0.089 0.000 1.046 82 Q CA -0.591 55.140 55.803 -0.120 0.000 0.841 82 Q CB 1.048 29.735 28.738 -0.084 0.000 1.193 82 Q HN 0.894 nan 8.270 nan 0.000 0.508 83 A N 3.058 125.849 122.820 -0.049 0.000 2.331 83 A HA 0.657 4.976 4.320 -0.001 0.000 0.283 83 A C -0.562 177.010 177.584 -0.020 0.000 1.142 83 A CA -0.292 51.735 52.037 -0.017 0.000 0.812 83 A CB 1.223 20.265 19.000 0.071 0.000 1.074 83 A HN 0.682 nan 8.150 nan 0.000 0.497 84 S N 0.107 115.789 115.700 -0.029 0.000 2.568 84 S HA 0.635 5.104 4.470 -0.001 0.000 0.293 84 S C 0.110 174.697 174.600 -0.021 0.000 1.089 84 S CA 0.281 58.464 58.200 -0.028 0.000 0.945 84 S CB 1.513 64.688 63.200 -0.041 0.000 1.077 84 S HN 2.045 nan 8.310 nan 0.000 0.485 85 S N 1.832 117.522 115.700 -0.017 0.000 3.886 85 S HA -0.113 4.357 4.470 -0.001 0.000 0.398 85 S C -0.324 174.274 174.600 -0.003 0.000 0.931 85 S CA -0.306 57.887 58.200 -0.012 0.000 1.217 85 S CB -1.460 61.730 63.200 -0.018 0.000 0.874 85 S HN 0.546 nan 8.310 nan 0.000 0.521 86 L N 4.037 125.259 121.223 -0.002 0.000 2.505 86 L HA 0.276 4.615 4.340 -0.001 0.000 0.279 86 L C 1.570 178.441 176.870 0.001 0.000 1.211 86 L CA 1.177 56.019 54.840 0.003 0.000 1.059 86 L CB -1.229 40.828 42.059 -0.003 0.000 1.340 86 L HN 0.804 nan 8.230 nan 0.000 0.447 87 T N -1.591 112.967 114.554 0.007 0.000 2.855 87 T HA 0.338 4.687 4.350 -0.001 0.000 0.275 87 T C 1.419 176.124 174.700 0.009 0.000 1.022 87 T CA 0.039 62.143 62.100 0.006 0.000 0.977 87 T CB 0.959 69.831 68.868 0.006 0.000 1.559 87 T HN 0.307 nan 8.240 nan 0.000 0.600 88 S N 0.021 115.727 115.700 0.009 0.000 2.356 88 S HA -0.080 4.390 4.470 -0.001 0.000 0.223 88 S C 1.899 176.513 174.600 0.023 0.000 1.032 88 S CA 1.372 59.578 58.200 0.011 0.000 1.005 88 S CB -0.729 62.477 63.200 0.011 0.000 0.867 88 S HN 0.803 nan 8.310 nan 0.000 0.449 89 E N 1.059 121.276 120.200 0.028 0.000 2.233 89 E HA -0.177 4.172 4.350 -0.001 0.000 0.199 89 E C 0.160 176.799 176.600 0.064 0.000 1.004 89 E CA 1.150 57.575 56.400 0.042 0.000 0.819 89 E CB 0.054 29.775 29.700 0.035 0.000 0.738 89 E HN 0.530 nan 8.360 nan 0.000 0.478 90 D N -1.699 118.738 120.400 0.060 0.000 2.481 90 D HA 0.206 4.845 4.640 -0.001 0.000 0.283 90 D C -0.076 176.249 176.300 0.042 0.000 1.192 90 D CA 0.028 54.084 54.000 0.094 0.000 1.100 90 D CB 0.599 41.446 40.800 0.077 0.000 1.166 90 D HN -0.215 nan 8.370 nan 0.000 0.584 91 S N -1.386 114.299 115.700 -0.025 0.000 3.748 91 S HA -0.048 4.421 4.470 -0.001 0.000 0.329 91 S C -0.182 174.303 174.600 -0.192 0.000 1.104 91 S CA 0.378 58.495 58.200 -0.139 0.000 0.954 91 S CB -1.445 61.712 63.200 -0.071 0.000 0.910 91 S HN 0.597 nan 8.310 nan 0.000 0.494 92 A N -0.084 122.565 122.820 -0.285 0.000 3.509 92 A HA 0.872 5.191 4.320 -0.001 0.000 0.188 92 A C 0.078 177.478 177.584 -0.307 0.000 1.116 92 A CA -0.388 51.540 52.037 -0.182 0.000 0.859 92 A CB 0.535 19.542 19.000 0.012 0.000 1.471 92 A HN 0.630 nan 8.150 nan 0.000 0.606 93 V N 1.388 121.244 119.914 -0.096 0.000 2.427 93 V HA 0.251 4.371 4.120 -0.001 0.000 0.268 93 V C -1.297 174.839 176.094 0.070 0.000 1.046 93 V CA 0.062 62.283 62.300 -0.131 0.000 0.970 93 V CB -0.381 31.357 31.823 -0.143 0.000 1.001 93 V HN 0.488 nan 8.190 nan 0.000 0.476 94 Y N 5.270 125.498 120.300 -0.121 0.000 2.369 94 Y HA 0.536 5.085 4.550 -0.001 0.000 0.337 94 Y C -0.078 175.854 175.900 0.054 0.000 0.961 94 Y CA -1.757 56.385 58.100 0.069 0.000 1.186 94 Y CB 0.543 39.120 38.460 0.195 0.000 1.139 94 Y HN 0.537 nan 8.280 nan 0.000 0.494 95 Y N 1.475 122.041 120.300 0.444 0.000 2.376 95 Y HA 0.494 5.043 4.550 -0.001 0.000 0.325 95 Y C 0.551 176.520 175.900 0.115 0.000 1.199 95 Y CA -1.212 57.086 58.100 0.330 0.000 1.206 95 Y CB 1.126 39.877 38.460 0.486 0.000 1.229 95 Y HN 0.609 nan 8.280 nan 0.000 0.480 96 c N 0.989 119.574 118.600 -0.025 0.000 2.298 96 c HA 0.992 5.561 4.570 -0.001 0.000 0.323 96 c C -0.043 173.785 174.090 -0.436 0.000 1.284 96 c CA -0.647 55.304 56.329 -0.630 0.000 1.577 96 c CB -0.577 41.233 42.510 -1.168 0.000 2.249 96 c HN 0.991 nan 8.230 nan 0.000 0.497 97 A N 4.624 127.068 122.820 -0.627 0.000 2.435 97 A HA 0.934 5.253 4.320 -0.001 0.000 0.296 97 A C -0.420 176.739 177.584 -0.709 0.000 1.147 97 A CA -0.838 50.729 52.037 -0.784 0.000 0.775 97 A CB 1.280 19.415 19.000 -1.441 0.000 1.340 97 A HN 0.942 nan 8.150 nan 0.000 0.427 98 R N -0.104 120.063 120.500 -0.555 0.000 2.782 98 R HA 0.577 4.916 4.340 -0.001 0.000 0.258 98 R C -0.738 175.291 176.300 -0.452 0.000 1.055 98 R CA -0.814 55.066 56.100 -0.367 0.000 1.065 98 R CB 1.414 31.617 30.300 -0.162 0.000 1.172 98 R HN 0.710 nan 8.270 nan 0.000 0.510 99 R N 1.731 122.100 120.500 -0.219 0.000 2.483 99 R HA 0.117 4.456 4.340 -0.001 0.000 0.303 99 R C -1.275 175.006 176.300 -0.033 0.000 0.987 99 R CA -0.196 55.818 56.100 -0.143 0.000 0.881 99 R CB 0.909 31.157 30.300 -0.086 0.000 1.177 99 R HN 0.714 nan 8.270 nan 0.000 0.451 100 Y N 2.755 122.962 120.300 -0.155 0.000 2.636 100 Y HA 0.341 4.890 4.550 -0.001 0.000 0.260 100 Y C 0.456 176.301 175.900 -0.092 0.000 1.177 100 Y CA 0.324 58.282 58.100 -0.237 0.000 1.209 100 Y CB 0.926 39.246 38.460 -0.234 0.000 1.166 100 Y HN 0.895 nan 8.280 nan 0.000 0.531 101 G N 1.020 109.730 108.800 -0.150 0.000 2.519 101 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.229 101 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.229 101 G C 0.056 174.931 174.900 -0.041 0.000 1.333 101 G CA -0.204 44.821 45.100 -0.125 0.000 0.939 101 G HN 0.364 nan 8.290 nan 0.000 0.501 102 N N -1.678 116.982 118.700 -0.067 0.000 2.965 102 N HA -0.241 4.498 4.740 -0.001 0.000 0.232 102 N C 0.637 176.175 175.510 0.047 0.000 0.913 102 N CA 1.080 54.081 53.050 -0.081 0.000 0.981 102 N CB -1.027 37.418 38.487 -0.070 0.000 1.077 102 N HN 1.184 nan 8.380 nan 0.000 0.589 103 S N -0.633 115.150 115.700 0.139 0.000 2.745 103 S HA 0.818 5.287 4.470 -0.001 0.000 0.306 103 S C -0.928 173.974 174.600 0.503 0.000 1.137 103 S CA -0.840 57.574 58.200 0.356 0.000 0.900 103 S CB 1.390 64.723 63.200 0.221 0.000 1.176 103 S HN 0.106 nan 8.310 nan 0.000 0.520 104 F N 2.195 122.187 119.950 0.069 0.000 2.375 104 F HA 0.387 4.914 4.527 -0.001 0.000 0.361 104 F C 0.775 176.669 175.800 0.156 0.000 1.117 104 F CA -2.127 55.881 58.000 0.014 0.000 1.037 104 F CB 0.604 39.508 39.000 -0.160 0.000 1.192 104 F HN 0.712 nan 8.300 nan 0.000 0.452 105 D N 0.863 121.424 120.400 0.269 0.000 2.162 105 D HA -0.095 4.544 4.640 -0.001 0.000 0.205 105 D C 0.026 176.568 176.300 0.403 0.000 0.964 105 D CA 1.163 55.319 54.000 0.261 0.000 0.847 105 D CB -0.429 40.418 40.800 0.078 0.000 0.988 105 D HN 0.274 nan 8.370 nan 0.000 0.480 106 Y N -0.980 119.400 120.300 0.134 0.000 2.387 106 Y HA 0.444 4.994 4.550 -0.001 0.000 0.330 106 Y C -0.743 175.292 175.900 0.226 0.000 1.133 106 Y CA -0.982 57.217 58.100 0.166 0.000 1.152 106 Y CB 1.272 39.759 38.460 0.044 0.000 1.215 106 Y HN -0.150 nan 8.280 nan 0.000 0.466 107 W N 0.742 122.114 121.300 0.121 0.000 3.032 107 W HA 0.612 5.272 4.660 -0.001 0.000 0.335 107 W C 0.162 176.724 176.519 0.071 0.000 1.154 107 W CA -1.373 56.020 57.345 0.079 0.000 1.204 107 W CB 1.250 30.723 29.460 0.021 0.000 1.416 107 W HN 0.723 nan 8.180 nan 0.000 0.521 108 G N 0.137 109.103 108.800 0.277 0.000 2.683 108 G HA2 0.380 4.340 3.960 -0.001 0.000 0.260 108 G HA3 0.380 4.340 3.960 -0.001 0.000 0.260 108 G C 0.744 175.796 174.900 0.254 0.000 1.238 108 G CA 0.364 45.580 45.100 0.194 0.000 0.934 108 G HN 0.673 nan 8.290 nan 0.000 0.534 109 Q N -1.367 118.540 119.800 0.178 0.000 2.230 109 Q HA 0.416 4.755 4.340 -0.001 0.000 0.202 109 Q C 1.509 177.638 176.000 0.216 0.000 0.963 109 Q CA 2.029 57.933 55.803 0.169 0.000 0.866 109 Q CB -0.517 28.281 28.738 0.100 0.000 0.931 109 Q HN 2.633 nan 8.270 nan 0.000 0.452 110 G N -2.906 106.002 108.800 0.180 0.000 2.392 110 G HA2 0.388 4.347 3.960 -0.001 0.000 0.677 110 G HA3 0.388 4.347 3.960 -0.001 0.000 0.677 110 G C -0.485 174.398 174.900 -0.029 0.000 1.334 110 G CA -0.186 44.902 45.100 -0.020 0.000 0.961 110 G HN 0.811 nan 8.290 nan 0.000 0.616 111 T N -0.335 114.148 114.554 -0.119 0.000 3.047 111 T HA 0.690 5.039 4.350 -0.001 0.000 0.340 111 T C -0.903 173.729 174.700 -0.113 0.000 1.421 111 T CA 0.283 62.365 62.100 -0.030 0.000 1.090 111 T CB 2.083 71.013 68.868 0.103 0.000 1.292 111 T HN 1.248 nan 8.240 nan 0.000 0.480 112 T N 1.568 116.056 114.554 -0.110 0.000 2.886 112 T HA 0.703 5.053 4.350 -0.001 0.000 0.292 112 T C -1.573 173.024 174.700 -0.172 0.000 1.012 112 T CA -0.411 61.592 62.100 -0.162 0.000 0.982 112 T CB 0.914 69.720 68.868 -0.103 0.000 1.018 112 T HN 0.391 nan 8.240 nan 0.000 0.451 113 V N 5.081 124.840 119.914 -0.260 0.000 2.516 113 V HA 0.375 4.495 4.120 -0.001 0.000 0.271 113 V C 0.556 176.545 176.094 -0.176 0.000 0.992 113 V CA -0.941 61.234 62.300 -0.208 0.000 0.857 113 V CB 0.943 32.617 31.823 -0.249 0.000 1.047 113 V HN 1.082 nan 8.190 nan 0.000 0.455 114 T N 1.297 115.786 114.554 -0.108 0.000 2.847 114 T HA 0.743 5.092 4.350 -0.001 0.000 0.279 114 T C 0.052 174.721 174.700 -0.052 0.000 0.984 114 T CA -0.483 61.572 62.100 -0.075 0.000 0.988 114 T CB 2.224 71.061 68.868 -0.052 0.000 1.040 114 T HN 0.222 nan 8.240 nan 0.000 0.528 115 V N 1.095 120.987 119.914 -0.037 0.000 3.336 115 V HA 0.765 4.884 4.120 -0.001 0.000 0.314 115 V C 0.557 176.640 176.094 -0.018 0.000 1.088 115 V CA 0.007 62.292 62.300 -0.024 0.000 1.033 115 V CB 1.921 33.734 31.823 -0.016 0.000 1.181 115 V HN 1.387 nan 8.190 nan 0.000 0.449 116 S N 0.120 115.812 115.700 -0.013 0.000 2.911 116 S HA 0.891 5.360 4.470 -0.001 0.000 0.319 116 S C -0.234 174.362 174.600 -0.007 0.000 1.154 116 S CA -0.009 58.185 58.200 -0.010 0.000 0.857 116 S CB 1.266 64.460 63.200 -0.010 0.000 1.279 116 S HN 1.203 nan 8.310 nan 0.000 0.593 117 S N 0.000 115.696 115.700 -0.006 0.000 2.498 117 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 117 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 117 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517