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 1ulk_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVcGVRASG RVcPDGYccS QWGYcGTTEE YcGKGcQSQc DYNRcGKEFG DATA SEQUENCE GKEcHDELcc SQYGWcGNSD GHcGEGcQSQ cSYWRcGKDF GGRLcTEDMc DATA SEQUENCE cSQYGWcGLT DDHcEDGcQS QcDLPT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 P HA 0.238 nan 4.420 nan 0.000 0.264 2 P C 0.415 177.572 177.300 -0.238 0.000 1.183 2 P CA 0.074 62.930 63.100 -0.406 0.000 0.763 2 P CB 0.939 32.510 31.700 -0.216 0.000 0.807 3 V N 2.686 122.442 119.914 -0.264 0.000 3.605 3 V HA 0.150 4.260 4.120 -0.017 0.000 0.284 3 V C 0.097 176.146 176.094 -0.075 0.000 1.386 3 V CA 0.540 62.778 62.300 -0.103 0.000 1.053 3 V CB -0.275 31.527 31.823 -0.034 0.000 0.857 3 V HN 0.884 nan 8.190 nan 0.000 0.436 4 c N -2.094 116.449 118.600 -0.097 0.000 3.318 4 c HA 0.941 5.501 4.570 -0.017 0.000 0.322 4 c C 0.472 174.533 174.090 -0.049 0.000 1.398 4 c CA -0.294 56.007 56.329 -0.047 0.000 1.339 4 c CB 0.940 43.444 42.510 -0.010 0.000 1.668 4 c HN 1.570 nan 8.230 nan 0.000 0.462 5 G N 0.187 108.972 108.800 -0.026 0.000 2.627 5 G HA2 0.138 4.088 3.960 -0.017 0.000 0.214 5 G HA3 0.138 4.088 3.960 -0.017 0.000 0.214 5 G C 0.340 175.224 174.900 -0.026 0.000 1.331 5 G CA 0.286 45.371 45.100 -0.025 0.000 0.891 5 G HN 2.388 nan 8.290 nan 0.000 0.539 6 V N -2.305 117.593 119.914 -0.027 0.000 2.720 6 V HA 0.001 4.110 4.120 -0.017 0.000 0.256 6 V C 2.183 178.268 176.094 -0.016 0.000 1.082 6 V CA 2.569 64.857 62.300 -0.021 0.000 1.101 6 V CB -0.630 31.178 31.823 -0.024 0.000 0.693 6 V HN 0.634 nan 8.190 nan 0.000 0.479 7 R N 0.882 121.371 120.500 -0.019 0.000 2.356 7 R HA 0.557 4.887 4.340 -0.017 0.000 0.234 7 R C 0.874 177.159 176.300 -0.024 0.000 0.929 7 R CA 0.627 56.720 56.100 -0.012 0.000 1.084 7 R CB 0.409 30.711 30.300 0.003 0.000 1.105 7 R HN 0.570 nan 8.270 nan 0.000 0.515 8 A N 0.342 123.144 122.820 -0.030 0.000 2.806 8 A HA 0.248 4.557 4.320 -0.017 0.000 0.266 8 A C 0.228 177.800 177.584 -0.021 0.000 0.926 8 A CA -0.465 51.553 52.037 -0.032 0.000 1.068 8 A CB 0.389 19.358 19.000 -0.051 0.000 1.189 8 A HN 0.096 nan 8.150 nan 0.000 0.481 9 S N -0.597 115.094 115.700 -0.015 0.000 3.587 9 S HA -0.188 4.272 4.470 -0.017 0.000 0.337 9 S C 1.467 176.061 174.600 -0.010 0.000 1.119 9 S CA 1.389 59.583 58.200 -0.010 0.000 0.976 9 S CB -1.829 61.366 63.200 -0.009 0.000 0.922 9 S HN 2.528 nan 8.310 nan 0.000 0.503 10 G N 0.345 109.138 108.800 -0.012 0.000 2.203 10 G HA2 -0.369 3.581 3.960 -0.017 0.000 0.263 10 G HA3 -0.369 3.581 3.960 -0.017 0.000 0.263 10 G C 0.040 174.936 174.900 -0.008 0.000 1.012 10 G CA 0.700 45.794 45.100 -0.009 0.000 0.749 10 G HN 0.761 nan 8.290 nan 0.000 0.512 11 R N -0.398 120.095 120.500 -0.011 0.000 2.590 11 R HA 0.421 4.751 4.340 -0.017 0.000 0.274 11 R C 1.109 177.406 176.300 -0.005 0.000 1.061 11 R CA 0.294 56.388 56.100 -0.010 0.000 1.081 11 R CB 0.958 31.249 30.300 -0.015 0.000 0.984 11 R HN 0.484 nan 8.270 nan 0.000 0.448 12 V N -0.439 119.474 119.914 -0.001 0.000 3.109 12 V HA 0.401 4.510 4.120 -0.017 0.000 0.317 12 V C 0.293 176.389 176.094 0.002 0.000 1.074 12 V CA -1.110 61.195 62.300 0.008 0.000 1.033 12 V CB 1.412 33.244 31.823 0.015 0.000 1.111 12 V HN 0.735 nan 8.190 nan 0.000 0.458 13 c N 2.529 121.137 118.600 0.013 0.000 2.466 13 c HA 0.588 5.148 4.570 -0.017 0.000 0.379 13 c C -1.935 172.132 174.090 -0.038 0.000 1.251 13 c CA -0.388 55.938 56.329 -0.005 0.000 2.263 13 c CB 0.247 42.780 42.510 0.037 0.000 2.511 13 c HN 0.804 nan 8.230 nan 0.000 0.573 14 P HA 0.202 nan 4.420 nan 0.000 0.274 14 P C -0.019 177.153 177.300 -0.213 0.000 1.246 14 P CA 0.348 63.365 63.100 -0.139 0.000 0.795 14 P CB 0.329 31.930 31.700 -0.166 0.000 1.006 15 D N 0.473 120.792 120.400 -0.136 0.000 3.039 15 D HA -0.192 4.437 4.640 -0.017 0.000 0.222 15 D C 0.963 177.329 176.300 0.111 0.000 1.179 15 D CA 1.819 55.771 54.000 -0.081 0.000 0.880 15 D CB -1.600 39.033 40.800 -0.278 0.000 1.115 15 D HN 0.847 nan 8.370 nan 0.000 0.416 16 G N -0.629 108.237 108.800 0.111 0.000 2.153 16 G HA2 -0.390 3.560 3.960 -0.017 0.000 0.252 16 G HA3 -0.390 3.560 3.960 -0.017 0.000 0.252 16 G C 0.296 175.366 174.900 0.284 0.000 0.994 16 G CA 0.513 45.746 45.100 0.223 0.000 0.698 16 G HN 0.581 nan 8.290 nan 0.000 0.521 17 Y N -0.488 119.723 120.300 -0.150 0.000 2.550 17 Y HA 0.228 4.769 4.550 -0.015 0.000 0.343 17 Y C 1.789 177.585 175.900 -0.173 0.000 1.245 17 Y CA -0.437 57.442 58.100 -0.368 0.000 1.462 17 Y CB 0.435 38.673 38.460 -0.369 0.000 1.340 17 Y HN 0.270 nan 8.280 nan 0.000 0.604 18 c N 2.080 120.632 118.600 -0.081 0.000 2.601 18 c HA 0.178 4.738 4.570 -0.017 0.000 0.409 18 c C 0.468 174.623 174.090 0.109 0.000 1.293 18 c CA -1.216 55.140 56.329 0.045 0.000 2.101 18 c CB -0.190 42.364 42.510 0.074 0.000 2.639 18 c HN 0.821 nan 8.230 nan 0.000 0.592 19 c N 4.885 123.557 118.600 0.120 0.000 2.255 19 c HA 0.565 5.124 4.570 -0.017 0.000 0.326 19 c C 0.953 175.133 174.090 0.150 0.000 1.258 19 c CA -0.295 56.116 56.329 0.137 0.000 1.676 19 c CB -1.192 41.361 42.510 0.071 0.000 2.314 19 c HN 1.086 nan 8.230 nan 0.000 0.509 20 S N 4.318 120.164 115.700 0.243 0.000 2.589 20 S HA 0.079 4.539 4.470 -0.017 0.000 0.265 20 S C 1.181 175.791 174.600 0.017 0.000 1.342 20 S CA 0.360 58.646 58.200 0.143 0.000 1.005 20 S CB 0.683 63.973 63.200 0.150 0.000 0.909 20 S HN 0.953 nan 8.310 nan 0.000 0.555 21 Q N 0.391 120.109 119.800 -0.136 0.000 2.226 21 Q HA -0.118 4.212 4.340 -0.017 0.000 0.204 21 Q C 1.031 176.789 176.000 -0.404 0.000 0.975 21 Q CA 1.518 57.117 55.803 -0.340 0.000 0.866 21 Q CB -0.432 27.980 28.738 -0.544 0.000 0.915 21 Q HN 0.904 nan 8.270 nan 0.000 0.440 22 W N 0.335 121.674 121.300 0.065 0.000 3.256 22 W HA 0.355 5.005 4.660 -0.017 0.000 0.269 22 W C 0.778 177.297 176.519 0.001 0.000 1.310 22 W CA 0.126 57.530 57.345 0.098 0.000 1.673 22 W CB 0.580 30.161 29.460 0.202 0.000 1.115 22 W HN 0.358 nan 8.180 nan 0.000 0.686 23 G N -0.199 108.656 108.800 0.092 0.000 2.207 23 G HA2 -0.271 3.679 3.960 -0.017 0.000 0.216 23 G HA3 -0.271 3.679 3.960 -0.017 0.000 0.216 23 G C -0.822 173.825 174.900 -0.421 0.000 1.053 23 G CA -0.627 44.378 45.100 -0.158 0.000 0.764 23 G HN 0.231 nan 8.290 nan 0.000 0.495 24 Y N -1.332 119.101 120.300 0.223 0.000 2.570 24 Y HA 0.656 5.195 4.550 -0.018 0.000 0.345 24 Y C 0.784 176.886 175.900 0.337 0.000 1.014 24 Y CA -1.152 57.113 58.100 0.274 0.000 1.063 24 Y CB 1.592 40.263 38.460 0.351 0.000 1.272 24 Y HN 0.284 nan 8.280 nan 0.000 0.477 25 c N 1.680 120.476 118.600 0.327 0.000 2.319 25 c HA 0.948 5.508 4.570 -0.017 0.000 0.335 25 c C 0.699 174.527 174.090 -0.437 0.000 1.274 25 c CA -0.358 56.020 56.329 0.081 0.000 1.806 25 c CB -0.034 42.530 42.510 0.091 0.000 2.329 25 c HN 0.997 nan 8.230 nan 0.000 0.524 26 G N 1.180 109.475 108.800 -0.842 0.000 2.488 26 G HA2 0.562 4.512 3.960 -0.017 0.000 0.301 26 G HA3 0.562 4.512 3.960 -0.017 0.000 0.301 26 G C -0.005 174.269 174.900 -1.043 0.000 1.339 26 G CA 0.401 44.596 45.100 -1.508 0.000 0.803 26 G HN 0.666 nan 8.290 nan 0.000 0.482 27 T N -2.814 111.243 114.554 -0.828 0.000 3.111 27 T HA 0.372 4.711 4.350 -0.017 0.000 0.284 27 T C 0.965 175.612 174.700 -0.088 0.000 0.983 27 T CA 1.101 62.860 62.100 -0.567 0.000 0.900 27 T CB -0.089 68.316 68.868 -0.771 0.000 1.132 27 T HN 1.028 nan 8.240 nan 0.000 0.531 28 T N -0.741 113.870 114.554 0.094 0.000 2.880 28 T HA 0.498 4.838 4.350 -0.017 0.000 0.279 28 T C 1.100 175.921 174.700 0.200 0.000 0.990 28 T CA -0.383 61.820 62.100 0.172 0.000 0.938 28 T CB 1.594 70.572 68.868 0.184 0.000 1.206 28 T HN -0.033 nan 8.240 nan 0.000 0.573 29 E N 0.335 120.606 120.200 0.119 0.000 2.097 29 E HA -0.234 4.106 4.350 -0.017 0.000 0.196 29 E C 2.019 178.647 176.600 0.047 0.000 1.000 29 E CA 2.012 58.461 56.400 0.082 0.000 0.804 29 E CB -0.381 29.340 29.700 0.036 0.000 0.740 29 E HN 0.847 nan 8.360 nan 0.000 0.454 30 E N -1.418 118.768 120.200 -0.025 0.000 2.130 30 E HA -0.252 4.088 4.350 -0.017 0.000 0.196 30 E C 1.533 177.984 176.600 -0.250 0.000 0.998 30 E CA 1.557 57.835 56.400 -0.203 0.000 0.806 30 E CB -0.162 29.266 29.700 -0.453 0.000 0.738 30 E HN 0.497 nan 8.360 nan 0.000 0.459 31 Y N -1.138 119.192 120.300 0.049 0.000 2.343 31 Y HA 0.058 4.597 4.550 -0.017 0.000 0.294 31 Y C 2.387 178.307 175.900 0.034 0.000 1.122 31 Y CA 0.429 58.555 58.100 0.043 0.000 1.173 31 Y CB 0.075 38.537 38.460 0.003 0.000 1.077 31 Y HN 0.162 nan 8.280 nan 0.000 0.542 32 c N -0.218 118.508 118.600 0.209 0.000 2.780 32 c HA 0.422 4.982 4.570 -0.017 0.000 0.267 32 c C 1.927 176.107 174.090 0.149 0.000 1.266 32 c CA -0.010 56.417 56.329 0.163 0.000 1.709 32 c CB -1.250 41.369 42.510 0.181 0.000 1.975 32 c HN 0.555 nan 8.230 nan 0.000 0.582 33 G N 0.310 109.185 108.800 0.124 0.000 2.624 33 G HA2 0.231 4.181 3.960 -0.017 0.000 0.217 33 G HA3 0.231 4.181 3.960 -0.017 0.000 0.217 33 G C -0.257 174.684 174.900 0.068 0.000 1.506 33 G CA -0.431 44.734 45.100 0.108 0.000 1.072 33 G HN 0.398 nan 8.290 nan 0.000 0.568 34 K N 0.053 120.481 120.400 0.046 0.000 2.511 34 K HA 0.314 4.624 4.320 -0.017 0.000 0.280 34 K C 1.150 177.738 176.600 -0.020 0.000 1.008 34 K CA 1.141 57.439 56.287 0.018 0.000 1.050 34 K CB -0.109 32.398 32.500 0.011 0.000 0.889 34 K HN 1.102 nan 8.250 nan 0.000 0.484 35 G N 2.748 111.526 108.800 -0.037 0.000 2.175 35 G HA2 -0.305 3.644 3.960 -0.017 0.000 0.244 35 G HA3 -0.305 3.644 3.960 -0.017 0.000 0.244 35 G C 0.324 175.181 174.900 -0.071 0.000 0.982 35 G CA -0.007 45.038 45.100 -0.091 0.000 0.641 35 G HN 0.825 nan 8.290 nan 0.000 0.527 36 c N 1.213 119.805 118.600 -0.013 0.000 2.596 36 c HA 0.441 5.001 4.570 -0.017 0.000 0.414 36 c C 2.042 176.137 174.090 0.008 0.000 1.396 36 c CA 1.122 57.463 56.329 0.020 0.000 1.698 36 c CB 0.200 42.748 42.510 0.063 0.000 2.572 36 c HN 0.632 nan 8.230 nan 0.000 0.604 37 Q N 2.543 122.348 119.800 0.009 0.000 2.297 37 Q HA 0.132 4.462 4.340 -0.017 0.000 0.203 37 Q C 0.696 176.707 176.000 0.019 0.000 0.931 37 Q CA 1.000 56.803 55.803 0.001 0.000 0.885 37 Q CB 0.205 28.936 28.738 -0.011 0.000 0.991 37 Q HN 0.939 nan 8.270 nan 0.000 0.498 38 S N -1.549 114.174 115.700 0.038 0.000 2.567 38 S HA 0.202 4.662 4.470 -0.017 0.000 0.270 38 S C -0.908 173.731 174.600 0.065 0.000 1.152 38 S CA -0.927 57.300 58.200 0.045 0.000 0.835 38 S CB 1.461 64.682 63.200 0.035 0.000 1.115 38 S HN 0.240 nan 8.310 nan 0.000 0.459 39 Q N -0.503 119.340 119.800 0.072 0.000 2.453 39 Q HA -0.202 4.128 4.340 -0.017 0.000 0.294 39 Q C 0.424 176.490 176.000 0.110 0.000 1.295 39 Q CA 0.768 56.629 55.803 0.096 0.000 0.853 39 Q CB -2.490 26.311 28.738 0.104 0.000 1.193 39 Q HN 0.781 nan 8.270 nan 0.000 0.461 40 c N -0.215 118.442 118.600 0.095 0.000 2.539 40 c HA -0.046 4.514 4.570 -0.017 0.000 0.271 40 c C 1.294 175.432 174.090 0.081 0.000 1.412 40 c CA 0.590 56.977 56.329 0.096 0.000 1.729 40 c CB -0.878 41.683 42.510 0.084 0.000 1.739 40 c HN 0.654 nan 8.230 nan 0.000 0.570 41 D N -1.281 119.161 120.400 0.071 0.000 2.358 41 D HA -0.030 4.600 4.640 -0.017 0.000 0.224 41 D C 1.180 177.467 176.300 -0.021 0.000 1.123 41 D CA -0.382 53.602 54.000 -0.027 0.000 0.833 41 D CB -0.781 40.038 40.800 0.030 0.000 0.946 41 D HN 0.502 nan 8.370 nan 0.000 0.505 42 Y N 1.794 122.071 120.300 -0.038 0.000 2.151 42 Y HA -0.218 4.320 4.550 -0.019 0.000 0.284 42 Y C 1.036 176.957 175.900 0.035 0.000 1.166 42 Y CA 1.551 59.641 58.100 -0.017 0.000 1.163 42 Y CB -0.015 38.407 38.460 -0.065 0.000 0.974 42 Y HN -0.025 nan 8.280 nan 0.000 0.511 43 N N 0.479 119.233 118.700 0.089 0.000 2.268 43 N HA 0.050 4.779 4.740 -0.017 0.000 0.204 43 N C -0.456 174.946 175.510 -0.180 0.000 1.124 43 N CA 0.172 53.269 53.050 0.077 0.000 0.838 43 N CB 0.218 38.897 38.487 0.320 0.000 0.994 43 N HN 0.167 nan 8.380 nan 0.000 0.489 44 R N 0.628 120.867 120.500 -0.436 0.000 2.674 44 R HA 0.583 4.913 4.340 -0.017 0.000 0.266 44 R C 0.414 176.334 176.300 -0.634 0.000 1.016 44 R CA -0.526 55.040 56.100 -0.890 0.000 1.062 44 R CB 0.911 30.249 30.300 -1.604 0.000 1.142 44 R HN 0.192 nan 8.270 nan 0.000 0.517 45 c N -3.137 115.091 118.600 -0.620 0.000 3.259 45 c HA 0.878 5.438 4.570 -0.017 0.000 0.344 45 c C 0.243 174.338 174.090 0.009 0.000 1.401 45 c CA -0.137 56.072 56.329 -0.201 0.000 1.219 45 c CB 1.027 43.450 42.510 -0.145 0.000 1.521 45 c HN 1.130 nan 8.230 nan 0.000 0.455 46 G N 0.951 109.793 108.800 0.070 0.000 2.566 46 G HA2 0.219 4.169 3.960 -0.017 0.000 0.599 46 G HA3 0.219 4.169 3.960 -0.017 0.000 0.599 46 G C -0.063 174.906 174.900 0.116 0.000 1.292 46 G CA 0.597 45.757 45.100 0.100 0.000 0.922 46 G HN 1.587 nan 8.290 nan 0.000 0.514 47 K N 0.081 120.522 120.400 0.068 0.000 2.103 47 K HA -0.038 4.272 4.320 -0.017 0.000 0.207 47 K C 2.048 178.648 176.600 -0.000 0.000 1.048 47 K CA 2.464 58.769 56.287 0.029 0.000 0.930 47 K CB -0.053 32.453 32.500 0.010 0.000 0.716 47 K HN 0.439 nan 8.250 nan 0.000 0.444 48 E N -0.725 119.474 120.200 -0.001 0.000 2.502 48 E HA -0.048 4.292 4.350 -0.017 0.000 0.194 48 E C -0.274 176.014 176.600 -0.520 0.000 1.062 48 E CA 0.422 56.697 56.400 -0.209 0.000 0.867 48 E CB 0.113 29.680 29.700 -0.221 0.000 0.888 48 E HN 0.274 nan 8.360 nan 0.000 0.510 49 F N 0.045 119.965 119.950 -0.050 0.000 2.623 49 F HA 0.337 4.850 4.527 -0.023 0.000 0.361 49 F C 1.249 177.026 175.800 -0.039 0.000 1.469 49 F CA -0.367 57.600 58.000 -0.054 0.000 1.126 49 F CB 1.059 40.010 39.000 -0.082 0.000 1.221 49 F HN -0.007 nan 8.300 nan 0.000 0.536 50 G N 0.092 108.914 108.800 0.036 0.000 2.180 50 G HA2 -0.152 3.798 3.960 -0.017 0.000 0.263 50 G HA3 -0.152 3.798 3.960 -0.017 0.000 0.263 50 G C 1.328 176.252 174.900 0.040 0.000 0.989 50 G CA 0.398 45.516 45.100 0.030 0.000 0.692 50 G HN 1.456 nan 8.290 nan 0.000 0.526 51 G N -0.712 108.120 108.800 0.054 0.000 2.153 51 G HA2 -0.219 3.731 3.960 -0.017 0.000 0.252 51 G HA3 -0.219 3.731 3.960 -0.017 0.000 0.252 51 G C 0.496 175.417 174.900 0.036 0.000 0.994 51 G CA 1.419 46.544 45.100 0.041 0.000 0.698 51 G HN 1.967 nan 8.290 nan 0.000 0.521 52 K N 0.201 120.631 120.400 0.049 0.000 2.414 52 K HA 0.486 4.795 4.320 -0.017 0.000 0.272 52 K C 0.040 176.635 176.600 -0.008 0.000 0.993 52 K CA 0.006 56.305 56.287 0.020 0.000 0.964 52 K CB 1.166 33.680 32.500 0.023 0.000 0.925 52 K HN 0.376 nan 8.250 nan 0.000 0.487 53 E N 1.346 121.532 120.200 -0.023 0.000 2.227 53 E HA 0.216 4.555 4.350 -0.017 0.000 0.268 53 E C -0.560 175.990 176.600 -0.083 0.000 0.990 53 E CA -1.132 55.242 56.400 -0.044 0.000 0.856 53 E CB 1.510 31.193 29.700 -0.028 0.000 1.159 53 E HN 0.563 nan 8.360 nan 0.000 0.401 54 c N 1.978 120.501 118.600 -0.128 0.000 2.657 54 c HA 0.146 4.706 4.570 -0.017 0.000 0.404 54 c C 0.441 174.395 174.090 -0.226 0.000 1.291 54 c CA -0.468 55.718 56.329 -0.239 0.000 2.218 54 c CB -0.961 41.353 42.510 -0.328 0.000 2.687 54 c HN 0.789 nan 8.230 nan 0.000 0.634 55 H N -0.436 118.519 119.070 -0.191 0.000 2.607 55 H HA 0.271 4.816 4.556 -0.018 0.000 0.367 55 H C 0.405 175.698 175.328 -0.059 0.000 1.181 55 H CA -0.228 55.740 56.048 -0.132 0.000 1.402 55 H CB 0.100 29.732 29.762 -0.217 0.000 1.474 55 H HN 0.751 nan 8.280 nan 0.000 0.596 56 D N 0.753 121.204 120.400 0.085 0.000 2.911 56 D HA -0.252 4.377 4.640 -0.017 0.000 0.227 56 D C -0.304 176.011 176.300 0.026 0.000 1.164 56 D CA 1.180 55.221 54.000 0.069 0.000 0.782 56 D CB -1.064 39.815 40.800 0.133 0.000 1.094 56 D HN 0.952 nan 8.370 nan 0.000 0.425 57 E N -1.768 118.425 120.200 -0.012 0.000 2.883 57 E HA -0.249 4.090 4.350 -0.017 0.000 0.271 57 E C 0.477 177.112 176.600 0.059 0.000 1.049 57 E CA 0.552 56.959 56.400 0.011 0.000 0.817 57 E CB -1.238 28.466 29.700 0.006 0.000 1.407 57 E HN 0.557 nan 8.360 nan 0.000 0.434 58 L N 0.415 121.576 121.223 -0.104 0.000 2.467 58 L HA 0.079 4.409 4.340 -0.017 0.000 0.270 58 L C 1.039 177.800 176.870 -0.181 0.000 1.205 58 L CA -0.354 54.332 54.840 -0.257 0.000 0.828 58 L CB 0.334 42.141 42.059 -0.420 0.000 1.101 58 L HN 0.103 nan 8.230 nan 0.000 0.479 59 c N 0.830 119.315 118.600 -0.191 0.000 2.604 59 c HA 0.184 4.743 4.570 -0.017 0.000 0.396 59 c C 0.568 174.655 174.090 -0.005 0.000 1.282 59 c CA -1.049 55.253 56.329 -0.045 0.000 2.292 59 c CB 0.276 42.805 42.510 0.031 0.000 2.633 59 c HN 0.821 nan 8.230 nan 0.000 0.620 60 c N 4.220 122.840 118.600 0.032 0.000 2.264 60 c HA 0.597 5.157 4.570 -0.017 0.000 0.324 60 c C 0.866 175.014 174.090 0.095 0.000 1.267 60 c CA -0.309 56.053 56.329 0.055 0.000 1.618 60 c CB -1.015 41.500 42.510 0.008 0.000 2.278 60 c HN 1.098 nan 8.230 nan 0.000 0.499 61 S N 4.492 120.293 115.700 0.168 0.000 2.608 61 S HA 0.115 4.575 4.470 -0.017 0.000 0.261 61 S C 1.131 175.743 174.600 0.020 0.000 1.314 61 S CA 0.086 58.345 58.200 0.098 0.000 0.992 61 S CB 0.657 63.924 63.200 0.112 0.000 0.935 61 S HN 0.912 nan 8.310 nan 0.000 0.564 62 Q N -0.261 119.464 119.800 -0.126 0.000 2.437 62 Q HA -0.105 4.224 4.340 -0.017 0.000 0.210 62 Q C 0.134 175.942 176.000 -0.320 0.000 0.972 62 Q CA 1.359 57.000 55.803 -0.270 0.000 0.903 62 Q CB -0.585 27.882 28.738 -0.452 0.000 0.967 62 Q HN 0.871 nan 8.270 nan 0.000 0.486 63 Y N 0.281 120.662 120.300 0.135 0.000 2.524 63 Y HA 0.392 4.949 4.550 0.012 0.000 0.266 63 Y C 1.196 177.186 175.900 0.150 0.000 1.180 63 Y CA -0.279 57.938 58.100 0.196 0.000 1.244 63 Y CB 0.761 39.401 38.460 0.300 0.000 1.125 63 Y HN 0.258 nan 8.280 nan 0.000 0.524 64 G N -0.543 108.352 108.800 0.158 0.000 2.246 64 G HA2 -0.299 3.651 3.960 -0.017 0.000 0.273 64 G HA3 -0.299 3.651 3.960 -0.017 0.000 0.273 64 G C -0.506 174.195 174.900 -0.331 0.000 1.055 64 G CA -0.210 44.868 45.100 -0.037 0.000 0.851 64 G HN 0.382 nan 8.290 nan 0.000 0.500 65 W N -1.152 120.181 121.300 0.055 0.000 2.666 65 W HA 0.638 5.284 4.660 -0.023 0.000 0.334 65 W C 0.534 177.125 176.519 0.120 0.000 1.051 65 W CA -1.154 56.232 57.345 0.067 0.000 1.224 65 W CB 1.343 30.903 29.460 0.166 0.000 1.405 65 W HN 0.249 nan 8.180 nan 0.000 0.513 66 c N 2.598 121.340 118.600 0.236 0.000 2.463 66 c HA 0.954 5.513 4.570 -0.017 0.000 0.380 66 c C 0.828 174.775 174.090 -0.238 0.000 1.264 66 c CA 0.096 56.413 56.329 -0.020 0.000 2.161 66 c CB -0.122 42.273 42.510 -0.192 0.000 2.515 66 c HN 0.849 nan 8.230 nan 0.000 0.565 67 G N 2.304 110.783 108.800 -0.535 0.000 2.320 67 G HA2 0.390 4.340 3.960 -0.017 0.000 0.296 67 G HA3 0.390 4.340 3.960 -0.017 0.000 0.296 67 G C -0.728 173.767 174.900 -0.676 0.000 1.306 67 G CA -0.263 44.257 45.100 -0.966 0.000 0.836 67 G HN 0.655 nan 8.290 nan 0.000 0.517 68 N N -1.256 117.149 118.700 -0.491 0.000 2.241 68 N HA 0.238 4.968 4.740 -0.017 0.000 0.238 68 N C 0.621 176.277 175.510 0.243 0.000 1.244 68 N CA 0.541 53.430 53.050 -0.268 0.000 0.880 68 N CB 0.711 38.757 38.487 -0.735 0.000 1.179 68 N HN 0.762 nan 8.380 nan 0.000 0.513 69 S N -0.700 115.165 115.700 0.275 0.000 2.645 69 S HA 0.159 4.619 4.470 -0.017 0.000 0.266 69 S C 0.765 175.528 174.600 0.272 0.000 1.258 69 S CA -0.258 58.121 58.200 0.299 0.000 0.990 69 S CB 1.216 64.600 63.200 0.307 0.000 0.967 69 S HN 0.071 nan 8.310 nan 0.000 0.556 70 D N 0.846 121.330 120.400 0.140 0.000 2.263 70 D HA 0.030 4.660 4.640 -0.017 0.000 0.208 70 D C 1.857 178.210 176.300 0.088 0.000 0.971 70 D CA 1.427 55.488 54.000 0.103 0.000 0.867 70 D CB -0.730 40.089 40.800 0.031 0.000 0.929 70 D HN 0.720 nan 8.370 nan 0.000 0.492 71 G N -1.832 107.002 108.800 0.057 0.000 2.534 71 G HA2 -0.168 3.782 3.960 -0.017 0.000 0.217 71 G HA3 -0.168 3.782 3.960 -0.017 0.000 0.217 71 G C 1.099 175.926 174.900 -0.122 0.000 1.128 71 G CA 0.585 45.656 45.100 -0.049 0.000 0.784 71 G HN 0.375 nan 8.290 nan 0.000 0.542 72 H N -1.415 117.703 119.070 0.080 0.000 2.460 72 H HA 0.138 4.686 4.556 -0.015 0.000 0.297 72 H C 2.179 177.546 175.328 0.066 0.000 1.023 72 H CA 0.939 57.030 56.048 0.072 0.000 1.321 72 H CB 0.159 29.946 29.762 0.041 0.000 1.455 72 H HN 0.323 nan 8.280 nan 0.000 0.539 73 c N 0.585 119.322 118.600 0.230 0.000 2.634 73 c HA 0.356 4.915 4.570 -0.017 0.000 0.268 73 c C 1.974 176.161 174.090 0.161 0.000 1.322 73 c CA 0.217 56.666 56.329 0.200 0.000 1.737 73 c CB -0.687 42.008 42.510 0.309 0.000 1.976 73 c HN 0.620 nan 8.230 nan 0.000 0.547 74 G N 0.131 109.010 108.800 0.131 0.000 2.735 74 G HA2 0.211 4.161 3.960 -0.017 0.000 0.192 74 G HA3 0.211 4.161 3.960 -0.017 0.000 0.192 74 G C -0.199 174.739 174.900 0.063 0.000 1.547 74 G CA -0.118 45.040 45.100 0.098 0.000 1.080 74 G HN 0.240 nan 8.290 nan 0.000 0.569 75 E N 0.504 120.730 120.200 0.043 0.000 2.558 75 E HA 0.258 4.598 4.350 -0.017 0.000 0.255 75 E C 1.186 177.783 176.600 -0.005 0.000 0.968 75 E CA 1.291 57.704 56.400 0.022 0.000 0.939 75 E CB 0.557 30.267 29.700 0.016 0.000 0.921 75 E HN 0.997 nan 8.360 nan 0.000 0.477 76 G N 2.974 111.765 108.800 -0.014 0.000 2.176 76 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.253 76 G HA3 -0.314 3.636 3.960 -0.017 0.000 0.253 76 G C 0.636 175.513 174.900 -0.037 0.000 0.979 76 G CA 0.067 45.137 45.100 -0.050 0.000 0.641 76 G HN 0.714 nan 8.290 nan 0.000 0.530 77 c N 1.246 119.848 118.600 0.004 0.000 2.596 77 c HA 0.460 5.020 4.570 -0.017 0.000 0.414 77 c C 2.038 176.139 174.090 0.018 0.000 1.396 77 c CA 1.010 57.355 56.329 0.027 0.000 1.698 77 c CB 0.205 42.752 42.510 0.061 0.000 2.572 77 c HN 0.624 nan 8.230 nan 0.000 0.604 78 Q N 2.708 122.518 119.800 0.017 0.000 2.250 78 Q HA 0.124 4.454 4.340 -0.017 0.000 0.200 78 Q C 0.757 176.767 176.000 0.017 0.000 0.941 78 Q CA 1.035 56.846 55.803 0.013 0.000 0.872 78 Q CB 0.169 28.915 28.738 0.013 0.000 0.965 78 Q HN 0.939 nan 8.270 nan 0.000 0.480 79 S N -1.547 114.164 115.700 0.020 0.000 2.587 79 S HA 0.178 4.638 4.470 -0.017 0.000 0.269 79 S C -0.947 173.663 174.600 0.017 0.000 1.154 79 S CA -0.942 57.267 58.200 0.015 0.000 0.824 79 S CB 1.378 64.581 63.200 0.005 0.000 1.118 79 S HN 0.241 nan 8.310 nan 0.000 0.462 80 Q N -0.496 119.314 119.800 0.017 0.000 2.434 80 Q HA -0.213 4.117 4.340 -0.017 0.000 0.299 80 Q C 0.547 176.575 176.000 0.046 0.000 1.286 80 Q CA 0.763 56.579 55.803 0.022 0.000 0.872 80 Q CB -2.570 26.171 28.738 0.005 0.000 1.193 80 Q HN 0.758 nan 8.270 nan 0.000 0.466 81 c N -1.132 117.501 118.600 0.054 0.000 2.500 81 c HA -0.003 4.557 4.570 -0.017 0.000 0.273 81 c C 1.809 175.958 174.090 0.098 0.000 1.428 81 c CA 0.474 56.853 56.329 0.083 0.000 1.766 81 c CB -0.194 42.361 42.510 0.076 0.000 1.817 81 c HN 0.493 nan 8.230 nan 0.000 0.543 82 S N -0.232 115.500 115.700 0.055 0.000 2.685 82 S HA 0.063 4.523 4.470 -0.017 0.000 0.240 82 S C 1.037 175.614 174.600 -0.039 0.000 0.967 82 S CA -0.429 57.762 58.200 -0.014 0.000 1.009 82 S CB -0.587 62.586 63.200 -0.045 0.000 0.776 82 S HN 0.702 nan 8.310 nan 0.000 0.467 83 Y N 1.041 121.267 120.300 -0.123 0.000 2.139 83 Y HA -0.246 4.295 4.550 -0.014 0.000 0.282 83 Y C 1.129 176.823 175.900 -0.343 0.000 1.179 83 Y CA 1.734 59.673 58.100 -0.268 0.000 1.161 83 Y CB -0.121 38.121 38.460 -0.365 0.000 0.970 83 Y HN 0.462 nan 8.280 nan 0.000 0.511 84 W N 0.556 121.922 121.300 0.110 0.000 3.290 84 W HA 0.150 4.798 4.660 -0.019 0.000 0.287 84 W C 0.471 176.852 176.519 -0.230 0.000 1.288 84 W CA -0.397 56.995 57.345 0.079 0.000 1.725 84 W CB 0.209 29.913 29.460 0.406 0.000 1.103 84 W HN -0.321 nan 8.180 nan 0.000 0.670 85 R N 0.778 121.067 120.500 -0.351 0.000 2.598 85 R HA 0.594 4.924 4.340 -0.017 0.000 0.279 85 R C -0.065 175.879 176.300 -0.592 0.000 0.984 85 R CA -0.677 54.911 56.100 -0.853 0.000 0.999 85 R CB 0.418 29.733 30.300 -1.641 0.000 1.114 85 R HN 0.033 nan 8.270 nan 0.000 0.493 86 c N -2.530 115.776 118.600 -0.491 0.000 3.295 86 c HA 0.907 5.466 4.570 -0.017 0.000 0.341 86 c C 0.392 174.534 174.090 0.088 0.000 1.418 86 c CA -0.131 56.122 56.329 -0.127 0.000 1.240 86 c CB 1.104 43.569 42.510 -0.074 0.000 1.562 86 c HN 1.114 nan 8.230 nan 0.000 0.457 87 G N 1.231 110.092 108.800 0.102 0.000 2.660 87 G HA2 0.009 3.959 3.960 -0.017 0.000 0.247 87 G HA3 0.009 3.959 3.960 -0.017 0.000 0.247 87 G C 0.244 175.216 174.900 0.120 0.000 1.328 87 G CA 0.591 45.761 45.100 0.116 0.000 0.884 87 G HN 1.796 nan 8.290 nan 0.000 0.531 88 K N -0.876 119.566 120.400 0.070 0.000 2.103 88 K HA -0.096 4.214 4.320 -0.017 0.000 0.207 88 K C 1.216 177.805 176.600 -0.018 0.000 1.048 88 K CA 2.184 58.486 56.287 0.024 0.000 0.930 88 K CB -0.097 32.408 32.500 0.008 0.000 0.716 88 K HN 0.309 nan 8.250 nan 0.000 0.444 89 D N -0.158 120.221 120.400 -0.034 0.000 2.363 89 D HA 0.024 4.654 4.640 -0.017 0.000 0.226 89 D C -0.417 175.504 176.300 -0.633 0.000 1.020 89 D CA 0.601 54.430 54.000 -0.286 0.000 0.892 89 D CB 0.068 40.675 40.800 -0.321 0.000 0.900 89 D HN 0.243 nan 8.370 nan 0.000 0.531 90 F N -0.651 119.273 119.950 -0.044 0.000 2.566 90 F HA 0.334 4.851 4.527 -0.017 0.000 0.347 90 F C 1.342 177.117 175.800 -0.041 0.000 1.515 90 F CA -0.759 57.211 58.000 -0.050 0.000 1.103 90 F CB 1.018 39.974 39.000 -0.075 0.000 1.385 90 F HN -0.104 nan 8.300 nan 0.000 0.560 91 G N 0.172 108.997 108.800 0.041 0.000 2.212 91 G HA2 -0.122 3.827 3.960 -0.017 0.000 0.267 91 G HA3 -0.122 3.827 3.960 -0.017 0.000 0.267 91 G C 1.286 176.208 174.900 0.036 0.000 1.002 91 G CA 0.492 45.609 45.100 0.029 0.000 0.729 91 G HN 1.526 nan 8.290 nan 0.000 0.517 92 G N -1.054 107.776 108.800 0.051 0.000 2.179 92 G HA2 -0.297 3.653 3.960 -0.017 0.000 0.257 92 G HA3 -0.297 3.653 3.960 -0.017 0.000 0.257 92 G C 0.422 175.341 174.900 0.030 0.000 1.010 92 G CA 1.263 46.386 45.100 0.038 0.000 0.736 92 G HN 1.457 nan 8.290 nan 0.000 0.513 93 R N -0.307 120.218 120.500 0.043 0.000 2.585 93 R HA 0.395 4.725 4.340 -0.017 0.000 0.275 93 R C 0.387 176.674 176.300 -0.023 0.000 1.018 93 R CA -0.077 56.025 56.100 0.003 0.000 1.072 93 R CB 0.095 30.391 30.300 -0.007 0.000 0.953 93 R HN 0.297 nan 8.270 nan 0.000 0.419 94 L N 4.498 125.694 121.223 -0.044 0.000 2.322 94 L HA 0.343 4.672 4.340 -0.017 0.000 0.279 94 L C 0.049 176.856 176.870 -0.106 0.000 1.036 94 L CA -1.131 53.677 54.840 -0.054 0.000 0.807 94 L CB 1.695 43.729 42.059 -0.041 0.000 1.226 94 L HN 0.770 nan 8.230 nan 0.000 0.433 95 c N 0.999 119.529 118.600 -0.117 0.000 2.657 95 c HA 0.323 4.883 4.570 -0.017 0.000 0.404 95 c C 1.244 175.208 174.090 -0.210 0.000 1.291 95 c CA -0.691 55.516 56.329 -0.204 0.000 2.218 95 c CB 0.356 42.773 42.510 -0.156 0.000 2.687 95 c HN 0.865 nan 8.230 nan 0.000 0.634 96 T N -0.383 113.973 114.554 -0.329 0.000 2.770 96 T HA 0.298 4.638 4.350 -0.017 0.000 0.281 96 T C 0.311 174.907 174.700 -0.173 0.000 0.981 96 T CA -0.176 61.782 62.100 -0.236 0.000 0.955 96 T CB 0.401 69.104 68.868 -0.276 0.000 1.060 96 T HN 0.743 nan 8.240 nan 0.000 0.531 97 E N -0.313 119.833 120.200 -0.090 0.000 2.660 97 E HA -0.266 4.074 4.350 -0.017 0.000 0.260 97 E C 0.301 176.880 176.600 -0.035 0.000 1.122 97 E CA 1.313 57.687 56.400 -0.043 0.000 0.755 97 E CB -2.329 27.351 29.700 -0.032 0.000 1.345 97 E HN 1.123 nan 8.360 nan 0.000 0.421 98 D N -1.438 118.937 120.400 -0.042 0.000 2.882 98 D HA -0.237 4.393 4.640 -0.017 0.000 0.229 98 D C -0.079 176.211 176.300 -0.016 0.000 1.167 98 D CA 1.388 55.373 54.000 -0.025 0.000 0.759 98 D CB -0.600 40.196 40.800 -0.008 0.000 1.088 98 D HN 0.429 nan 8.370 nan 0.000 0.425 99 M N 0.127 119.707 119.600 -0.033 0.000 2.245 99 M HA 0.132 4.602 4.480 -0.017 0.000 0.330 99 M C 0.659 176.973 176.300 0.025 0.000 1.098 99 M CA -0.187 55.111 55.300 -0.003 0.000 1.172 99 M CB 0.696 33.287 32.600 -0.016 0.000 1.467 99 M HN 0.144 nan 8.290 nan 0.000 0.454 100 c N 1.443 120.082 118.600 0.066 0.000 2.601 100 c HA 0.217 4.777 4.570 -0.017 0.000 0.409 100 c C 0.489 174.666 174.090 0.144 0.000 1.293 100 c CA -1.174 55.213 56.329 0.097 0.000 2.101 100 c CB -0.066 42.522 42.510 0.130 0.000 2.639 100 c HN 0.880 nan 8.230 nan 0.000 0.592 101 c N 4.869 123.538 118.600 0.115 0.000 2.255 101 c HA 0.564 5.123 4.570 -0.017 0.000 0.326 101 c C 0.983 175.157 174.090 0.141 0.000 1.258 101 c CA -0.275 56.134 56.329 0.134 0.000 1.676 101 c CB -1.211 41.342 42.510 0.072 0.000 2.314 101 c HN 1.095 nan 8.230 nan 0.000 0.509 102 S N 4.496 120.317 115.700 0.201 0.000 2.606 102 S HA 0.104 4.564 4.470 -0.017 0.000 0.257 102 S C 1.181 175.801 174.600 0.034 0.000 1.327 102 S CA 0.289 58.543 58.200 0.090 0.000 0.984 102 S CB 0.585 63.787 63.200 0.004 0.000 0.941 102 S HN 0.910 nan 8.310 nan 0.000 0.576 103 Q N -0.253 119.481 119.800 -0.109 0.000 2.226 103 Q HA -0.142 4.188 4.340 -0.017 0.000 0.204 103 Q C 0.824 176.727 176.000 -0.163 0.000 0.975 103 Q CA 1.527 57.209 55.803 -0.202 0.000 0.866 103 Q CB -0.683 27.817 28.738 -0.397 0.000 0.915 103 Q HN 0.853 nan 8.270 nan 0.000 0.440 104 Y N 0.740 121.114 120.300 0.124 0.000 2.529 104 Y HA 0.297 4.837 4.550 -0.017 0.000 0.290 104 Y C 1.373 177.412 175.900 0.233 0.000 1.177 104 Y CA 0.219 58.443 58.100 0.206 0.000 1.305 104 Y CB 0.295 38.922 38.460 0.278 0.000 1.047 104 Y HN 0.346 nan 8.280 nan 0.000 0.522 105 G N -1.241 107.718 108.800 0.266 0.000 2.160 105 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.244 105 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.244 105 G C -0.513 174.326 174.900 -0.102 0.000 1.022 105 G CA -0.308 44.866 45.100 0.125 0.000 0.741 105 G HN 0.340 nan 8.290 nan 0.000 0.508 106 W N -0.747 120.646 121.300 0.156 0.000 2.632 106 W HA 0.632 5.281 4.660 -0.018 0.000 0.328 106 W C 0.655 177.353 176.519 0.297 0.000 1.044 106 W CA -1.164 56.301 57.345 0.201 0.000 1.225 106 W CB 1.221 30.831 29.460 0.250 0.000 1.396 106 W HN 0.251 nan 8.180 nan 0.000 0.499 107 c N 2.867 121.787 118.600 0.533 0.000 2.593 107 c HA 0.858 5.418 4.570 -0.017 0.000 0.409 107 c C 0.899 175.241 174.090 0.421 0.000 1.304 107 c CA 0.083 56.640 56.329 0.379 0.000 2.007 107 c CB -0.596 42.015 42.510 0.169 0.000 2.614 107 c HN 0.808 nan 8.230 nan 0.000 0.585 108 G N 1.912 110.803 108.800 0.151 0.000 2.523 108 G HA2 0.537 4.486 3.960 -0.017 0.000 0.291 108 G HA3 0.537 4.486 3.960 -0.017 0.000 0.291 108 G C -0.835 173.989 174.900 -0.126 0.000 1.450 108 G CA -0.636 44.310 45.100 -0.258 0.000 0.790 108 G HN 0.744 nan 8.290 nan 0.000 0.496 109 L N -0.690 120.460 121.223 -0.122 0.000 3.014 109 L HA 0.422 4.752 4.340 -0.017 0.000 0.263 109 L C 1.060 177.931 176.870 0.003 0.000 1.207 109 L CA -0.267 54.565 54.840 -0.014 0.000 1.017 109 L CB -0.167 41.903 42.059 0.017 0.000 1.360 109 L HN 0.632 nan 8.230 nan 0.000 0.560 110 T N -4.800 109.749 114.554 -0.009 0.000 2.881 110 T HA 0.353 4.693 4.350 -0.017 0.000 0.278 110 T C 0.597 175.381 174.700 0.141 0.000 0.982 110 T CA -0.246 61.901 62.100 0.078 0.000 0.989 110 T CB 1.434 70.376 68.868 0.123 0.000 1.058 110 T HN 0.042 nan 8.240 nan 0.000 0.529 111 D N 0.895 121.361 120.400 0.109 0.000 2.097 111 D HA -0.093 4.536 4.640 -0.017 0.000 0.195 111 D C 1.751 178.117 176.300 0.110 0.000 0.989 111 D CA 1.945 56.000 54.000 0.092 0.000 0.827 111 D CB -0.619 40.218 40.800 0.061 0.000 0.966 111 D HN 0.924 nan 8.370 nan 0.000 0.456 112 D N -1.252 119.223 120.400 0.125 0.000 2.351 112 D HA -0.162 4.468 4.640 -0.017 0.000 0.216 112 D C 1.299 177.623 176.300 0.041 0.000 0.968 112 D CA 1.166 55.212 54.000 0.077 0.000 0.899 112 D CB -0.289 40.547 40.800 0.059 0.000 0.907 112 D HN 0.301 nan 8.370 nan 0.000 0.514 113 H N -1.464 117.647 119.070 0.068 0.000 2.520 113 H HA 0.302 4.848 4.556 -0.017 0.000 0.279 113 H C 1.315 176.681 175.328 0.064 0.000 0.990 113 H CA 0.768 56.869 56.048 0.088 0.000 1.288 113 H CB 0.342 30.171 29.762 0.110 0.000 1.446 113 H HN 0.283 nan 8.280 nan 0.000 0.538 114 c N -0.101 118.599 118.600 0.167 0.000 2.912 114 c HA 0.171 4.731 4.570 -0.017 0.000 0.274 114 c C 1.638 175.763 174.090 0.058 0.000 1.248 114 c CA -0.450 55.939 56.329 0.100 0.000 1.694 114 c CB 0.263 42.826 42.510 0.088 0.000 2.024 114 c HN 0.450 nan 8.230 nan 0.000 0.605 115 E N 1.994 122.225 120.200 0.050 0.000 3.994 115 E HA 0.045 4.384 4.350 -0.017 0.000 0.569 115 E C 0.045 176.650 176.600 0.007 0.000 0.320 115 E CA 0.208 56.624 56.400 0.027 0.000 3.540 115 E CB -0.056 29.660 29.700 0.026 0.000 2.366 115 E HN 0.323 nan 8.360 nan 0.000 0.353 116 D N -1.264 119.133 120.400 -0.005 0.000 2.434 116 D HA 0.235 4.865 4.640 -0.017 0.000 0.252 116 D C 0.462 176.733 176.300 -0.049 0.000 1.185 116 D CA 1.572 55.559 54.000 -0.022 0.000 0.886 116 D CB 0.127 40.913 40.800 -0.023 0.000 1.148 116 D HN 0.592 nan 8.370 nan 0.000 0.483 117 G N 2.890 111.662 108.800 -0.047 0.000 2.175 117 G HA2 -0.299 3.650 3.960 -0.017 0.000 0.244 117 G HA3 -0.299 3.650 3.960 -0.017 0.000 0.244 117 G C 0.701 175.573 174.900 -0.048 0.000 0.982 117 G CA -0.062 44.996 45.100 -0.069 0.000 0.641 117 G HN 0.881 nan 8.290 nan 0.000 0.527 118 c N 1.446 120.035 118.600 -0.018 0.000 2.590 118 c HA 0.433 4.993 4.570 -0.017 0.000 0.411 118 c C 2.067 176.164 174.090 0.012 0.000 1.420 118 c CA 1.054 57.391 56.329 0.012 0.000 1.643 118 c CB 0.043 42.573 42.510 0.033 0.000 2.528 118 c HN 0.630 nan 8.230 nan 0.000 0.606 119 Q N 2.837 122.651 119.800 0.023 0.000 2.212 119 Q HA 0.105 4.435 4.340 -0.017 0.000 0.199 119 Q C 0.759 176.771 176.000 0.021 0.000 0.950 119 Q CA 1.110 56.925 55.803 0.020 0.000 0.863 119 Q CB 0.138 28.894 28.738 0.030 0.000 0.944 119 Q HN 0.944 nan 8.270 nan 0.000 0.465 120 S N -1.580 114.136 115.700 0.027 0.000 2.567 120 S HA 0.191 4.651 4.470 -0.017 0.000 0.270 120 S C -1.068 173.546 174.600 0.023 0.000 1.152 120 S CA -0.969 57.242 58.200 0.019 0.000 0.835 120 S CB 1.362 64.569 63.200 0.013 0.000 1.115 120 S HN 0.242 nan 8.310 nan 0.000 0.459 121 Q N -0.326 119.483 119.800 0.015 0.000 2.439 121 Q HA -0.194 4.136 4.340 -0.017 0.000 0.325 121 Q C 0.304 176.320 176.000 0.027 0.000 1.372 121 Q CA 0.729 56.541 55.803 0.015 0.000 0.909 121 Q CB -2.463 26.279 28.738 0.006 0.000 1.167 121 Q HN 0.770 nan 8.270 nan 0.000 0.418 122 c N 0.710 119.326 118.600 0.028 0.000 2.576 122 c HA -0.023 4.537 4.570 -0.017 0.000 0.267 122 c C 1.093 175.202 174.090 0.031 0.000 1.364 122 c CA 0.068 56.418 56.329 0.035 0.000 1.723 122 c CB -1.206 41.322 42.510 0.030 0.000 1.778 122 c HN 0.584 nan 8.230 nan 0.000 0.572 123 D N 1.801 122.216 120.400 0.024 0.000 2.434 123 D HA 0.153 4.782 4.640 -0.017 0.000 0.252 123 D C -0.433 175.883 176.300 0.025 0.000 1.185 123 D CA 0.725 54.738 54.000 0.021 0.000 0.886 123 D CB 1.132 41.942 40.800 0.016 0.000 1.148 123 D HN 0.144 nan 8.370 nan 0.000 0.483 124 L N 3.823 125.061 121.223 0.025 0.000 2.588 124 L HA 0.273 4.603 4.340 -0.017 0.000 0.263 124 L C -2.536 174.348 176.870 0.023 0.000 0.935 124 L CA -1.288 53.569 54.840 0.028 0.000 0.891 124 L CB 1.980 44.061 42.059 0.037 0.000 1.318 124 L HN 0.430 nan 8.230 nan 0.000 0.409 125 P HA 0.302 nan 4.420 nan 0.000 0.266 125 P C -0.513 176.799 177.300 0.019 0.000 1.195 125 P CA 0.352 63.462 63.100 0.018 0.000 0.768 125 P CB 1.536 33.245 31.700 0.016 0.000 0.838 126 T N 0.000 114.564 114.554 0.016 0.000 3.816 126 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 126 T CA 0.000 62.110 62.100 0.016 0.000 1.349 126 T CB 0.000 68.879 68.868 0.018 0.000 0.612 126 T HN 0.000 nan 8.240 nan 0.000 0.658