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 1c3m_1_A DATA FIRST_RESID 3 DATA SEQUENCE ASDIAVQAGP WGGNGGKRWL QTAHGGKITS IIIKGGTCIF SIQFVYKDKD DATA SEQUENCE NIEYHSGKFG VLGDKAETIT FAEDEDITAI SGTFGAYYHM TVVTSLTFQT DATA SEQUENCE NKKVYGPFGT VASSSFSLPL TKGKFAGFFG NSGDVLDSIG GVVVP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.531 177.584 -0.089 0.000 1.274 3 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 3 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 4 S N 0.094 115.733 115.700 -0.101 0.000 3.229 4 S HA -0.258 4.211 4.470 -0.001 0.000 0.327 4 S C 0.809 175.346 174.600 -0.105 0.000 0.828 4 S CA 1.978 60.116 58.200 -0.104 0.000 1.288 4 S CB -0.654 62.495 63.200 -0.086 0.000 0.835 4 S HN 1.022 nan 8.310 nan 0.000 0.443 5 D N 0.220 120.544 120.400 -0.127 0.000 2.971 5 D HA 0.121 4.760 4.640 -0.001 0.000 0.221 5 D C 0.932 177.124 176.300 -0.179 0.000 1.406 5 D CA 0.534 54.448 54.000 -0.144 0.000 1.328 5 D CB -0.342 40.376 40.800 -0.137 0.000 1.369 5 D HN 0.549 nan 8.370 nan 0.000 0.364 6 I N -0.852 119.610 120.570 -0.180 0.000 3.856 6 I HA 0.675 4.844 4.170 -0.001 0.000 0.333 6 I C 1.159 177.146 176.117 -0.217 0.000 1.525 6 I CA -0.206 60.964 61.300 -0.216 0.000 1.173 6 I CB 0.798 38.665 38.000 -0.222 0.000 1.175 6 I HN 0.074 nan 8.210 nan 0.000 0.424 7 A N 0.856 123.568 122.820 -0.180 0.000 1.935 7 A HA 0.270 4.590 4.320 -0.001 0.000 0.214 7 A C 1.061 178.537 177.584 -0.180 0.000 1.178 7 A CA 0.764 52.702 52.037 -0.165 0.000 0.640 7 A CB -0.111 18.813 19.000 -0.126 0.000 0.825 7 A HN 0.305 nan 8.150 nan 0.000 0.447 8 V N 1.542 121.345 119.914 -0.184 0.000 2.328 8 V HA 0.282 4.402 4.120 -0.001 0.000 0.278 8 V C -0.763 175.202 176.094 -0.214 0.000 1.021 8 V CA -0.414 61.779 62.300 -0.178 0.000 0.838 8 V CB 0.875 32.615 31.823 -0.139 0.000 0.999 8 V HN 0.490 nan 8.190 nan 0.000 0.447 9 Q N 3.606 123.243 119.800 -0.272 0.000 2.394 9 Q HA 0.678 5.017 4.340 -0.001 0.000 0.259 9 Q C -0.195 175.742 176.000 -0.105 0.000 1.021 9 Q CA -0.367 55.218 55.803 -0.363 0.000 0.805 9 Q CB 2.215 30.380 28.738 -0.955 0.000 1.226 9 Q HN 0.855 nan 8.270 nan 0.000 0.476 10 A N 2.327 125.209 122.820 0.104 0.000 2.289 10 A HA 0.838 5.158 4.320 -0.001 0.000 0.298 10 A C 0.651 178.223 177.584 -0.020 0.000 1.208 10 A CA 0.537 52.627 52.037 0.088 0.000 0.845 10 A CB 0.419 19.530 19.000 0.184 0.000 1.125 10 A HN 0.887 nan 8.150 nan 0.000 0.517 11 G N 2.602 111.091 108.800 -0.518 0.000 2.445 11 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.212 11 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.212 11 G C -2.778 171.744 174.900 -0.630 0.000 1.217 11 G CA -0.207 44.069 45.100 -1.374 0.000 1.002 11 G HN 0.940 nan 8.290 nan 0.000 0.574 12 P HA 0.466 nan 4.420 nan 0.000 0.279 12 P C -0.757 175.939 177.300 -1.007 0.000 1.276 12 P CA -0.378 62.180 63.100 -0.903 0.000 0.801 12 P CB 0.812 32.052 31.700 -0.767 0.000 1.127 13 W N -0.663 120.217 121.300 -0.701 0.000 2.632 13 W HA 0.513 5.173 4.660 -0.001 0.000 0.328 13 W C 0.473 176.478 176.519 -0.856 0.000 1.044 13 W CA 0.264 57.088 57.345 -0.869 0.000 1.225 13 W CB 2.032 30.776 29.460 -1.193 0.000 1.396 13 W HN 0.883 nan 8.180 nan 0.000 0.499 14 G N 0.815 109.046 108.800 -0.949 0.000 2.265 14 G HA2 0.206 4.165 3.960 -0.001 0.000 0.246 14 G HA3 0.206 4.165 3.960 -0.001 0.000 0.246 14 G C -0.479 174.207 174.900 -0.357 0.000 1.299 14 G CA -0.421 44.340 45.100 -0.564 0.000 1.117 14 G HN 0.747 nan 8.290 nan 0.000 0.485 15 G N -1.265 107.468 108.800 -0.112 0.000 2.568 15 G HA2 0.500 4.460 3.960 -0.001 0.000 0.293 15 G HA3 0.500 4.460 3.960 -0.001 0.000 0.293 15 G C 0.384 175.253 174.900 -0.052 0.000 1.347 15 G CA 0.268 45.342 45.100 -0.043 0.000 1.039 15 G HN 0.619 nan 8.290 nan 0.000 0.523 16 N N -0.447 118.246 118.700 -0.010 0.000 2.205 16 N HA 0.112 4.852 4.740 -0.001 0.000 0.201 16 N C 1.136 176.659 175.510 0.021 0.000 1.128 16 N CA 0.109 53.152 53.050 -0.010 0.000 0.867 16 N CB 0.952 39.435 38.487 -0.007 0.000 0.996 16 N HN 0.501 nan 8.380 nan 0.000 0.503 17 G N -0.316 108.513 108.800 0.048 0.000 2.653 17 G HA2 0.449 4.408 3.960 -0.001 0.000 0.265 17 G HA3 0.449 4.408 3.960 -0.001 0.000 0.265 17 G C 0.662 175.611 174.900 0.081 0.000 1.237 17 G CA 0.364 45.506 45.100 0.071 0.000 0.946 17 G HN 0.302 nan 8.290 nan 0.000 0.522 18 G N -0.934 107.923 108.800 0.095 0.000 2.752 18 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.234 18 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.234 18 G C -0.263 174.706 174.900 0.115 0.000 1.367 18 G CA 0.304 45.475 45.100 0.118 0.000 0.879 18 G HN 0.777 nan 8.290 nan 0.000 0.563 19 K N -0.286 120.207 120.400 0.155 0.000 2.259 19 K HA 0.586 4.905 4.320 -0.001 0.000 0.249 19 K C 0.314 177.034 176.600 0.199 0.000 0.942 19 K CA -1.054 55.323 56.287 0.150 0.000 0.816 19 K CB 1.753 34.343 32.500 0.149 0.000 1.155 19 K HN 0.608 nan 8.250 nan 0.000 0.428 20 R N 2.943 123.514 120.500 0.118 0.000 2.570 20 R HA 0.086 4.426 4.340 -0.001 0.000 0.277 20 R C -1.052 175.330 176.300 0.137 0.000 1.039 20 R CA 0.210 56.343 56.100 0.054 0.000 1.065 20 R CB 0.332 30.635 30.300 0.004 0.000 0.964 20 R HN 0.684 nan 8.270 nan 0.000 0.428 21 W N 4.617 125.918 121.300 0.001 0.000 3.029 21 W HA 0.643 5.303 4.660 -0.000 0.000 0.339 21 W C -2.021 174.433 176.519 -0.108 0.000 1.198 21 W CA -1.383 55.915 57.345 -0.078 0.000 1.148 21 W CB 0.793 30.088 29.460 -0.274 0.000 1.451 21 W HN 0.527 nan 8.180 nan 0.000 0.564 22 L N 1.963 123.253 121.223 0.113 0.000 2.482 22 L HA 0.472 4.811 4.340 -0.001 0.000 0.263 22 L C -1.531 175.441 176.870 0.170 0.000 0.957 22 L CA -0.315 54.525 54.840 -0.000 0.000 0.836 22 L CB 2.348 44.355 42.059 -0.085 0.000 1.324 22 L HN 0.510 nan 8.230 nan 0.000 0.406 23 Q N 2.513 122.383 119.800 0.117 0.000 2.269 23 Q HA 0.588 4.927 4.340 -0.001 0.000 0.263 23 Q C -1.124 174.733 176.000 -0.238 0.000 0.983 23 Q CA -0.326 55.504 55.803 0.046 0.000 0.777 23 Q CB 1.987 30.878 28.738 0.256 0.000 1.273 23 Q HN 0.767 nan 8.270 nan 0.000 0.440 24 T N -0.714 113.589 114.554 -0.420 0.000 2.841 24 T HA 0.860 5.210 4.350 -0.001 0.000 0.276 24 T C 0.366 174.597 174.700 -0.782 0.000 1.003 24 T CA -0.256 61.523 62.100 -0.534 0.000 0.995 24 T CB 1.424 69.983 68.868 -0.515 0.000 1.260 24 T HN 0.490 nan 8.240 nan 0.000 0.581 25 A N -0.773 121.715 122.820 -0.553 0.000 2.345 25 A HA 0.252 4.571 4.320 -0.001 0.000 0.225 25 A C 0.666 178.182 177.584 -0.113 0.000 1.243 25 A CA -0.230 51.565 52.037 -0.404 0.000 0.875 25 A CB -1.110 17.855 19.000 -0.059 0.000 0.929 25 A HN 0.990 nan 8.150 nan 0.000 0.502 26 H N -1.305 117.643 119.070 -0.203 0.000 2.626 26 H HA -0.237 4.318 4.556 -0.001 0.000 0.317 26 H C 1.482 176.791 175.328 -0.030 0.000 1.140 26 H CA 1.116 57.103 56.048 -0.102 0.000 1.134 26 H CB -1.605 28.102 29.762 -0.092 0.000 1.486 26 H HN 1.290 nan 8.280 nan 0.000 0.417 27 G N -2.199 106.607 108.800 0.010 0.000 2.217 27 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.246 27 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.246 27 G C 0.917 175.854 174.900 0.061 0.000 0.990 27 G CA 0.672 45.790 45.100 0.031 0.000 0.627 27 G HN 0.933 nan 8.290 nan 0.000 0.522 28 G N -0.435 108.428 108.800 0.105 0.000 3.329 28 G HA2 0.584 4.544 3.960 -0.001 0.000 0.180 28 G HA3 0.584 4.544 3.960 -0.001 0.000 0.180 28 G C 0.018 174.992 174.900 0.124 0.000 1.640 28 G CA 0.524 45.708 45.100 0.141 0.000 1.018 28 G HN 0.581 nan 8.290 nan 0.000 0.581 29 K N -0.552 119.956 120.400 0.181 0.000 2.498 29 K HA 0.394 4.713 4.320 -0.001 0.000 0.254 29 K C -1.140 175.612 176.600 0.253 0.000 0.933 29 K CA -0.804 55.587 56.287 0.173 0.000 0.806 29 K CB 2.046 34.640 32.500 0.156 0.000 1.301 29 K HN 0.126 nan 8.250 nan 0.000 0.432 30 I N 4.045 124.766 120.570 0.251 0.000 2.452 30 I HA -0.002 4.167 4.170 -0.001 0.000 0.287 30 I C 1.571 177.925 176.117 0.396 0.000 1.079 30 I CA 0.477 61.988 61.300 0.351 0.000 1.387 30 I CB 0.685 38.920 38.000 0.392 0.000 1.404 30 I HN 0.840 nan 8.210 nan 0.000 0.522 31 T N 1.106 115.839 114.554 0.297 0.000 3.023 31 T HA 0.190 4.540 4.350 -0.001 0.000 0.249 31 T C 0.770 175.423 174.700 -0.078 0.000 1.050 31 T CA -0.038 62.181 62.100 0.197 0.000 1.088 31 T CB 0.390 69.321 68.868 0.105 0.000 0.946 31 T HN 0.418 nan 8.240 nan 0.000 0.480 32 S N 0.155 115.777 115.700 -0.130 0.000 2.546 32 S HA 0.718 5.188 4.470 -0.001 0.000 0.274 32 S C -1.313 173.111 174.600 -0.293 0.000 1.121 32 S CA -0.872 57.105 58.200 -0.371 0.000 0.887 32 S CB 1.823 64.853 63.200 -0.283 0.000 1.094 32 S HN 0.364 nan 8.310 nan 0.000 0.474 33 I N 2.406 122.675 120.570 -0.502 0.000 2.466 33 I HA 0.474 4.643 4.170 -0.001 0.000 0.289 33 I C -1.233 174.569 176.117 -0.525 0.000 1.026 33 I CA -0.565 60.423 61.300 -0.521 0.000 1.078 33 I CB 1.585 39.162 38.000 -0.705 0.000 1.249 33 I HN 0.459 nan 8.210 nan 0.000 0.429 34 I N 7.320 127.605 120.570 -0.474 0.000 2.354 34 I HA 0.403 4.572 4.170 -0.001 0.000 0.286 34 I C -0.509 175.371 176.117 -0.395 0.000 1.007 34 I CA -0.194 60.882 61.300 -0.374 0.000 1.167 34 I CB 1.169 39.009 38.000 -0.266 0.000 1.320 34 I HN 0.362 nan 8.210 nan 0.000 0.458 35 I N 6.773 127.111 120.570 -0.388 0.000 2.404 35 I HA 0.350 4.520 4.170 -0.001 0.000 0.293 35 I C -0.174 175.845 176.117 -0.163 0.000 0.992 35 I CA -0.547 60.557 61.300 -0.326 0.000 1.149 35 I CB 1.317 39.006 38.000 -0.519 0.000 1.315 35 I HN 0.378 nan 8.210 nan 0.000 0.446 36 K N 5.133 125.489 120.400 -0.072 0.000 2.414 36 K HA 0.566 4.885 4.320 -0.001 0.000 0.251 36 K C -0.199 176.466 176.600 0.108 0.000 1.037 36 K CA -0.382 55.939 56.287 0.057 0.000 0.980 36 K CB 1.660 34.217 32.500 0.094 0.000 1.280 36 K HN 0.831 nan 8.250 nan 0.000 0.451 37 G N 0.892 109.743 108.800 0.085 0.000 2.448 37 G HA2 0.690 4.650 3.960 -0.001 0.000 0.324 37 G HA3 0.690 4.650 3.960 -0.001 0.000 0.324 37 G C -0.281 174.636 174.900 0.029 0.000 1.203 37 G CA -0.483 44.589 45.100 -0.048 0.000 0.954 37 G HN 0.594 nan 8.290 nan 0.000 0.480 38 G N -0.361 108.310 108.800 -0.216 0.000 3.495 38 G HA2 0.393 4.352 3.960 -0.001 0.000 0.178 38 G HA3 0.393 4.352 3.960 -0.001 0.000 0.178 38 G C 1.326 176.182 174.900 -0.073 0.000 1.262 38 G CA 1.002 46.150 45.100 0.080 0.000 1.096 38 G HN 1.100 nan 8.290 nan 0.000 0.727 39 T N -1.632 112.946 114.554 0.039 0.000 3.035 39 T HA 0.139 4.488 4.350 -0.001 0.000 0.268 39 T C 1.055 175.670 174.700 -0.142 0.000 1.109 39 T CA 1.306 63.441 62.100 0.058 0.000 1.119 39 T CB -1.304 67.741 68.868 0.295 0.000 0.900 39 T HN 1.450 nan 8.240 nan 0.000 0.503 40 C N -0.572 118.392 119.300 -0.560 0.000 3.316 40 C HA 0.759 5.218 4.460 -0.001 0.000 0.360 40 C C -1.053 173.435 174.990 -0.836 0.000 1.560 40 C CA -1.692 56.978 59.018 -0.580 0.000 1.229 40 C CB 0.634 27.994 27.740 -0.633 0.000 1.823 40 C HN 0.198 nan 8.230 nan 0.000 0.440 41 I N 2.358 122.631 120.570 -0.495 0.000 2.291 41 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 41 I C 0.344 176.262 176.117 -0.331 0.000 1.064 41 I CA -0.277 60.813 61.300 -0.350 0.000 1.269 41 I CB -0.352 37.586 38.000 -0.103 0.000 1.418 41 I HN 0.716 nan 8.210 nan 0.000 0.485 42 F N 2.753 122.651 119.950 -0.087 0.000 2.335 42 F HA 0.011 4.538 4.527 -0.001 0.000 0.296 42 F C 1.356 177.111 175.800 -0.075 0.000 1.091 42 F CA 0.378 58.320 58.000 -0.096 0.000 1.399 42 F CB 0.176 39.127 39.000 -0.081 0.000 1.067 42 F HN 0.482 nan 8.300 nan 0.000 0.520 43 S N -0.545 115.204 115.700 0.081 0.000 2.537 43 S HA 0.577 5.047 4.470 -0.001 0.000 0.271 43 S C -1.514 173.021 174.600 -0.109 0.000 1.148 43 S CA -0.675 57.514 58.200 -0.018 0.000 0.868 43 S CB 1.335 64.520 63.200 -0.025 0.000 1.115 43 S HN 0.096 nan 8.310 nan 0.000 0.461 44 I N 2.876 123.338 120.570 -0.180 0.000 2.686 44 I HA 0.623 4.792 4.170 -0.001 0.000 0.295 44 I C -1.268 174.571 176.117 -0.463 0.000 1.114 44 I CA -0.299 60.805 61.300 -0.327 0.000 1.038 44 I CB 1.976 39.816 38.000 -0.268 0.000 1.238 44 I HN 0.807 nan 8.210 nan 0.000 0.420 45 Q N 5.418 124.818 119.800 -0.666 0.000 2.340 45 Q HA 0.498 4.837 4.340 -0.001 0.000 0.276 45 Q C -2.166 173.413 176.000 -0.700 0.000 1.048 45 Q CA -0.586 54.871 55.803 -0.576 0.000 0.832 45 Q CB 2.270 30.808 28.738 -0.334 0.000 1.373 45 Q HN 0.563 nan 8.270 nan 0.000 0.409 46 F N 1.099 121.090 119.950 0.068 0.000 2.508 46 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 46 F C -0.363 175.495 175.800 0.097 0.000 1.090 46 F CA -0.922 57.148 58.000 0.117 0.000 0.945 46 F CB 1.878 41.048 39.000 0.284 0.000 1.156 46 F HN 0.192 nan 8.300 nan 0.000 0.463 47 V N 2.935 122.950 119.914 0.168 0.000 2.513 47 V HA 0.570 4.690 4.120 -0.001 0.000 0.299 47 V C -1.002 175.203 176.094 0.186 0.000 1.035 47 V CA -0.882 61.362 62.300 -0.093 0.000 0.889 47 V CB 1.471 33.091 31.823 -0.338 0.000 0.988 47 V HN 0.730 nan 8.190 nan 0.000 0.440 48 Y N 1.851 122.207 120.300 0.092 0.000 2.625 48 Y HA 0.798 5.348 4.550 -0.001 0.000 0.338 48 Y C -0.925 175.114 175.900 0.232 0.000 1.123 48 Y CA -1.511 56.689 58.100 0.167 0.000 1.046 48 Y CB 1.700 40.271 38.460 0.186 0.000 1.299 48 Y HN 0.401 nan 8.280 nan 0.000 0.464 49 K N 1.880 122.485 120.400 0.342 0.000 2.324 49 K HA 0.302 4.622 4.320 -0.001 0.000 0.253 49 K C -1.345 175.480 176.600 0.374 0.000 0.932 49 K CA -0.963 55.494 56.287 0.283 0.000 0.799 49 K CB 1.823 34.426 32.500 0.172 0.000 1.154 49 K HN 0.866 nan 8.250 nan 0.000 0.425 50 D N 1.046 121.688 120.400 0.404 0.000 2.478 50 D HA 0.077 4.716 4.640 -0.001 0.000 0.269 50 D C 0.656 177.081 176.300 0.208 0.000 1.232 50 D CA -0.408 53.785 54.000 0.322 0.000 1.059 50 D CB 0.609 41.614 40.800 0.343 0.000 1.104 50 D HN 0.227 nan 8.370 nan 0.000 0.566 51 K N -0.887 119.606 120.400 0.155 0.000 2.286 51 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 51 K C 0.145 176.804 176.600 0.097 0.000 1.045 51 K CA 1.214 57.567 56.287 0.109 0.000 0.935 51 K CB -0.111 32.438 32.500 0.083 0.000 0.737 51 K HN 0.448 nan 8.250 nan 0.000 0.460 52 D N 0.389 120.854 120.400 0.109 0.000 2.388 52 D HA 0.035 4.675 4.640 -0.001 0.000 0.221 52 D C -0.159 176.184 176.300 0.071 0.000 1.133 52 D CA -0.010 54.038 54.000 0.081 0.000 0.831 52 D CB 0.291 41.135 40.800 0.074 0.000 0.962 52 D HN 0.101 nan 8.370 nan 0.000 0.502 53 N N 0.461 119.214 118.700 0.089 0.000 2.800 53 N HA -0.179 4.560 4.740 -0.001 0.000 0.250 53 N C -0.313 175.212 175.510 0.024 0.000 1.078 53 N CA 0.417 53.506 53.050 0.065 0.000 0.804 53 N CB -1.322 37.191 38.487 0.043 0.000 1.135 53 N HN 0.295 nan 8.380 nan 0.000 0.565 54 I N 1.553 122.136 120.570 0.022 0.000 2.474 54 I HA 0.090 4.260 4.170 -0.001 0.000 0.287 54 I C 1.038 177.024 176.117 -0.218 0.000 1.048 54 I CA 0.120 61.333 61.300 -0.145 0.000 1.383 54 I CB 0.774 38.626 38.000 -0.246 0.000 1.412 54 I HN 0.013 nan 8.210 nan 0.000 0.531 55 E N 5.361 125.377 120.200 -0.307 0.000 2.249 55 E HA 0.403 4.752 4.350 -0.001 0.000 0.280 55 E C -1.647 174.674 176.600 -0.465 0.000 1.016 55 E CA -0.457 55.790 56.400 -0.255 0.000 0.830 55 E CB 0.773 30.396 29.700 -0.130 0.000 1.081 55 E HN 0.430 nan 8.360 nan 0.000 0.395 56 Y N 1.269 121.320 120.300 -0.415 0.000 2.545 56 Y HA 0.369 4.919 4.550 -0.001 0.000 0.348 56 Y C -0.718 174.916 175.900 -0.443 0.000 1.002 56 Y CA -0.969 56.866 58.100 -0.442 0.000 1.039 56 Y CB 1.678 39.639 38.460 -0.832 0.000 1.271 56 Y HN 0.542 nan 8.280 nan 0.000 0.467 57 H N -0.565 118.496 119.070 -0.015 0.000 2.489 57 H HA 0.534 5.090 4.556 -0.001 0.000 0.343 57 H C -0.281 175.162 175.328 0.192 0.000 1.086 57 H CA -1.141 54.948 56.048 0.069 0.000 1.198 57 H CB 1.612 31.380 29.762 0.010 0.000 1.490 57 H HN 0.640 nan 8.280 nan 0.000 0.504 58 S N 1.743 117.674 115.700 0.385 0.000 2.645 58 S HA 0.546 5.015 4.470 -0.001 0.000 0.266 58 S C 0.941 175.576 174.600 0.060 0.000 1.258 58 S CA -0.405 58.011 58.200 0.359 0.000 0.990 58 S CB 1.077 64.606 63.200 0.548 0.000 0.967 58 S HN 0.734 nan 8.310 nan 0.000 0.556 59 G N -0.030 108.696 108.800 -0.124 0.000 2.621 59 G HA2 0.369 4.329 3.960 -0.001 0.000 0.271 59 G HA3 0.369 4.329 3.960 -0.001 0.000 0.271 59 G C -0.681 173.776 174.900 -0.739 0.000 1.236 59 G CA -0.960 43.947 45.100 -0.322 0.000 0.958 59 G HN 0.762 nan 8.290 nan 0.000 0.512 60 K N -0.501 119.543 120.400 -0.594 0.000 2.218 60 K HA 0.289 4.608 4.320 -0.001 0.000 0.276 60 K C -1.195 174.907 176.600 -0.829 0.000 1.022 60 K CA 0.165 56.078 56.287 -0.623 0.000 0.946 60 K CB 1.072 33.382 32.500 -0.317 0.000 1.000 60 K HN 0.307 nan 8.250 nan 0.000 0.468 61 F N 0.995 120.743 119.950 -0.336 0.000 2.347 61 F HA 0.393 4.920 4.527 -0.001 0.000 0.366 61 F C 0.706 176.340 175.800 -0.276 0.000 1.107 61 F CA -0.475 57.243 58.000 -0.469 0.000 1.058 61 F CB 1.797 40.102 39.000 -1.158 0.000 1.236 61 F HN 0.714 nan 8.300 nan 0.000 0.456 62 G N 1.223 110.017 108.800 -0.010 0.000 3.067 62 G HA2 0.070 4.030 3.960 -0.001 0.000 0.686 62 G HA3 0.070 4.030 3.960 -0.001 0.000 0.686 62 G C -0.218 174.672 174.900 -0.017 0.000 1.119 62 G CA -0.510 44.605 45.100 0.025 0.000 0.790 62 G HN 1.110 nan 8.290 nan 0.000 0.605 63 V N 0.225 120.141 119.914 0.003 0.000 3.556 63 V HA 0.518 4.638 4.120 -0.001 0.000 0.287 63 V C 1.561 177.634 176.094 -0.035 0.000 1.422 63 V CA 0.388 62.670 62.300 -0.029 0.000 1.038 63 V CB -0.394 31.411 31.823 -0.029 0.000 0.850 63 V HN 0.718 nan 8.190 nan 0.000 0.437 64 L N 1.605 122.817 121.223 -0.017 0.000 2.540 64 L HA 0.714 5.053 4.340 -0.001 0.000 0.215 64 L C 1.003 177.796 176.870 -0.130 0.000 1.204 64 L CA 0.701 55.479 54.840 -0.103 0.000 0.841 64 L CB -0.211 41.758 42.059 -0.150 0.000 1.420 64 L HN 0.524 nan 8.230 nan 0.000 0.519 65 G N 0.283 108.867 108.800 -0.359 0.000 2.777 65 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 65 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 65 G C -0.374 174.448 174.900 -0.130 0.000 1.177 65 G CA -0.046 44.893 45.100 -0.268 0.000 0.775 65 G HN 0.822 nan 8.290 nan 0.000 0.613 66 D N 0.696 121.042 120.400 -0.090 0.000 3.154 66 D HA 0.072 4.711 4.640 -0.001 0.000 0.278 66 D C 1.088 177.378 176.300 -0.017 0.000 1.460 66 D CA 0.194 54.162 54.000 -0.053 0.000 1.114 66 D CB -0.030 40.738 40.800 -0.053 0.000 1.151 66 D HN 0.661 nan 8.370 nan 0.000 0.376 67 K N 1.805 122.211 120.400 0.010 0.000 2.319 67 K HA 0.373 4.692 4.320 -0.001 0.000 0.265 67 K C -0.980 175.637 176.600 0.030 0.000 1.000 67 K CA -0.123 56.178 56.287 0.023 0.000 0.943 67 K CB 1.123 33.648 32.500 0.042 0.000 0.950 67 K HN 0.264 nan 8.250 nan 0.000 0.485 68 A N 3.396 126.222 122.820 0.010 0.000 2.498 68 A HA 0.486 4.806 4.320 -0.001 0.000 0.298 68 A C -1.460 176.117 177.584 -0.012 0.000 1.075 68 A CA -0.786 51.243 52.037 -0.014 0.000 0.714 68 A CB 1.319 20.287 19.000 -0.053 0.000 1.299 68 A HN 0.806 nan 8.150 nan 0.000 0.407 69 E N 0.131 120.306 120.200 -0.042 0.000 2.222 69 E HA 0.631 4.981 4.350 -0.001 0.000 0.267 69 E C -1.192 175.311 176.600 -0.161 0.000 0.884 69 E CA -0.501 55.886 56.400 -0.022 0.000 0.764 69 E CB 2.355 32.138 29.700 0.138 0.000 1.169 69 E HN 0.532 nan 8.360 nan 0.000 0.413 70 T N 3.033 117.507 114.554 -0.133 0.000 2.848 70 T HA 0.491 4.841 4.350 -0.001 0.000 0.285 70 T C -0.449 174.112 174.700 -0.231 0.000 0.995 70 T CA -0.663 61.302 62.100 -0.225 0.000 0.970 70 T CB 0.476 69.241 68.868 -0.172 0.000 0.976 70 T HN 0.404 nan 8.240 nan 0.000 0.441 71 I N 0.211 120.533 120.570 -0.413 0.000 2.433 71 I HA 0.760 4.930 4.170 -0.001 0.000 0.292 71 I C -0.731 174.945 176.117 -0.735 0.000 1.001 71 I CA -0.640 60.345 61.300 -0.524 0.000 1.119 71 I CB 1.981 39.530 38.000 -0.752 0.000 1.289 71 I HN 0.371 nan 8.210 nan 0.000 0.438 72 T N 6.283 120.501 114.554 -0.561 0.000 2.809 72 T HA 0.538 4.887 4.350 -0.001 0.000 0.284 72 T C -0.455 174.016 174.700 -0.382 0.000 0.992 72 T CA -0.230 61.565 62.100 -0.509 0.000 0.957 72 T CB 0.792 69.523 68.868 -0.229 0.000 0.942 72 T HN 0.353 nan 8.240 nan 0.000 0.439 73 F N 1.758 121.674 119.950 -0.058 0.000 2.389 73 F HA 0.602 5.128 4.527 -0.000 0.000 0.337 73 F C 1.213 177.039 175.800 0.043 0.000 1.112 73 F CA -1.174 56.830 58.000 0.007 0.000 1.192 73 F CB 0.579 39.587 39.000 0.012 0.000 1.185 73 F HN 0.573 nan 8.300 nan 0.000 0.552 74 A N 1.806 124.797 122.820 0.285 0.000 2.386 74 A HA 0.136 4.455 4.320 -0.001 0.000 0.246 74 A C 1.110 178.794 177.584 0.166 0.000 1.089 74 A CA -0.382 51.762 52.037 0.177 0.000 0.790 74 A CB 0.175 19.268 19.000 0.154 0.000 1.042 74 A HN 0.948 nan 8.150 nan 0.000 0.497 75 E N -0.160 120.111 120.200 0.118 0.000 2.268 75 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 75 E C 0.080 176.734 176.600 0.090 0.000 0.995 75 E CA 1.293 57.754 56.400 0.103 0.000 0.836 75 E CB 0.078 29.825 29.700 0.078 0.000 0.763 75 E HN 0.763 nan 8.360 nan 0.000 0.491 76 D N 0.135 120.586 120.400 0.084 0.000 2.525 76 D HA 0.007 4.646 4.640 -0.001 0.000 0.229 76 D C -0.267 176.073 176.300 0.067 0.000 1.202 76 D CA -0.097 53.943 54.000 0.067 0.000 0.828 76 D CB -0.189 40.645 40.800 0.058 0.000 1.008 76 D HN 0.080 nan 8.370 nan 0.000 0.493 77 E N 0.423 120.670 120.200 0.079 0.000 2.187 77 E HA 0.332 4.682 4.350 -0.001 0.000 0.268 77 E C -1.273 175.301 176.600 -0.044 0.000 0.896 77 E CA -0.662 55.768 56.400 0.050 0.000 0.766 77 E CB 1.371 31.149 29.700 0.129 0.000 1.142 77 E HN -0.083 nan 8.360 nan 0.000 0.408 78 D N 3.727 124.079 120.400 -0.081 0.000 2.671 78 D HA 0.322 4.961 4.640 -0.001 0.000 0.232 78 D C -0.259 175.961 176.300 -0.133 0.000 1.114 78 D CA -0.543 53.388 54.000 -0.115 0.000 0.858 78 D CB 1.715 42.514 40.800 -0.001 0.000 1.544 78 D HN 0.479 nan 8.370 nan 0.000 0.471 79 I N 1.024 121.509 120.570 -0.142 0.000 2.556 79 I HA -0.002 4.168 4.170 -0.001 0.000 0.284 79 I C 1.728 177.969 176.117 0.208 0.000 1.114 79 I CA 0.463 61.750 61.300 -0.023 0.000 1.418 79 I CB 0.842 38.830 38.000 -0.020 0.000 1.394 79 I HN 0.446 nan 8.210 nan 0.000 0.552 80 T N 1.467 116.144 114.554 0.206 0.000 2.975 80 T HA 0.608 4.958 4.350 -0.001 0.000 0.257 80 T C 0.182 175.098 174.700 0.360 0.000 1.003 80 T CA 0.016 62.282 62.100 0.277 0.000 0.932 80 T CB 0.553 69.510 68.868 0.150 0.000 1.087 80 T HN 0.708 nan 8.240 nan 0.000 0.512 81 A N 1.324 124.303 122.820 0.265 0.000 2.599 81 A HA 0.725 5.044 4.320 -0.001 0.000 0.294 81 A C -1.483 176.119 177.584 0.030 0.000 1.055 81 A CA -1.184 50.984 52.037 0.218 0.000 0.683 81 A CB 0.928 20.005 19.000 0.128 0.000 1.278 81 A HN 0.793 nan 8.150 nan 0.000 0.412 82 I N -0.960 119.611 120.570 0.002 0.000 2.730 82 I HA 0.944 5.114 4.170 -0.001 0.000 0.298 82 I C -0.287 175.726 176.117 -0.173 0.000 1.089 82 I CA -0.617 60.582 61.300 -0.169 0.000 1.041 82 I CB 2.458 40.371 38.000 -0.145 0.000 1.235 82 I HN 0.974 nan 8.210 nan 0.000 0.423 83 S N 2.373 117.843 115.700 -0.384 0.000 2.643 83 S HA 1.031 5.501 4.470 -0.001 0.000 0.270 83 S C -0.475 173.537 174.600 -0.980 0.000 1.166 83 S CA -0.197 57.595 58.200 -0.680 0.000 0.815 83 S CB 1.554 64.482 63.200 -0.454 0.000 1.139 83 S HN 1.635 nan 8.310 nan 0.000 0.472 84 G N -0.087 107.820 108.800 -1.488 0.000 2.335 84 G HA2 0.633 4.593 3.960 -0.001 0.000 0.291 84 G HA3 0.633 4.593 3.960 -0.001 0.000 0.291 84 G C -0.989 173.450 174.900 -0.768 0.000 1.261 84 G CA 0.121 44.632 45.100 -0.981 0.000 0.871 84 G HN 1.788 nan 8.290 nan 0.000 0.491 85 T N -1.919 112.509 114.554 -0.210 0.000 2.883 85 T HA 0.824 5.174 4.350 -0.001 0.000 0.301 85 T C -0.923 173.931 174.700 0.257 0.000 1.158 85 T CA -0.621 61.448 62.100 -0.051 0.000 1.007 85 T CB 1.976 70.760 68.868 -0.140 0.000 1.186 85 T HN 1.701 nan 8.240 nan 0.000 0.499 86 F N -1.256 118.798 119.950 0.172 0.000 2.613 86 F HA 0.991 5.517 4.527 -0.001 0.000 0.314 86 F C 0.028 175.893 175.800 0.108 0.000 1.075 86 F CA -0.788 57.308 58.000 0.160 0.000 0.945 86 F CB 1.622 40.743 39.000 0.201 0.000 1.310 86 F HN 1.099 nan 8.300 nan 0.000 0.467 87 G N -0.162 108.789 108.800 0.252 0.000 2.428 87 G HA2 0.596 4.556 3.960 -0.001 0.000 0.304 87 G HA3 0.596 4.556 3.960 -0.001 0.000 0.304 87 G C -1.898 173.112 174.900 0.183 0.000 1.303 87 G CA -0.513 44.671 45.100 0.140 0.000 0.825 87 G HN 1.104 nan 8.290 nan 0.000 0.484 88 A N -0.772 122.123 122.820 0.125 0.000 2.477 88 A HA 0.563 4.882 4.320 -0.001 0.000 0.246 88 A C -0.943 176.773 177.584 0.220 0.000 1.078 88 A CA 0.164 52.278 52.037 0.127 0.000 0.770 88 A CB 0.153 19.161 19.000 0.013 0.000 1.011 88 A HN 1.731 nan 8.150 nan 0.000 0.494 89 Y N 3.618 123.999 120.300 0.136 0.000 2.373 89 Y HA 0.470 5.019 4.550 -0.001 0.000 0.327 89 Y C -0.275 175.864 175.900 0.399 0.000 1.036 89 Y CA -0.846 57.406 58.100 0.254 0.000 1.265 89 Y CB -0.276 38.332 38.460 0.247 0.000 1.108 89 Y HN 0.908 nan 8.280 nan 0.000 0.471 90 Y N 1.314 121.478 120.300 -0.225 0.000 2.896 90 Y HA -0.408 4.141 4.550 -0.001 0.000 0.466 90 Y C 0.606 176.505 175.900 -0.002 0.000 1.197 90 Y CA 1.556 59.600 58.100 -0.093 0.000 2.513 90 Y CB -1.063 37.276 38.460 -0.202 0.000 1.232 90 Y HN 0.690 nan 8.280 nan 0.000 0.632 91 H N 0.995 120.154 119.070 0.149 0.000 2.472 91 H HA 0.511 5.067 4.556 -0.001 0.000 0.287 91 H C -0.207 175.195 175.328 0.124 0.000 1.112 91 H CA 0.427 56.536 56.048 0.102 0.000 1.021 91 H CB -0.265 29.539 29.762 0.070 0.000 1.635 91 H HN 0.300 nan 8.280 nan 0.000 0.559 92 M N -1.796 117.936 119.600 0.220 0.000 2.619 92 M HA 0.544 5.024 4.480 -0.001 0.000 0.297 92 M C -0.800 175.630 176.300 0.217 0.000 1.229 92 M CA -0.925 54.498 55.300 0.206 0.000 0.860 92 M CB 2.181 34.913 32.600 0.220 0.000 1.741 92 M HN -0.254 nan 8.290 nan 0.000 0.462 93 T N 2.554 117.221 114.554 0.188 0.000 2.744 93 T HA 0.620 4.969 4.350 -0.001 0.000 0.291 93 T C -0.078 174.743 174.700 0.202 0.000 0.957 93 T CA -0.570 61.657 62.100 0.212 0.000 1.002 93 T CB 0.972 69.961 68.868 0.202 0.000 0.919 93 T HN 0.632 nan 8.240 nan 0.000 0.468 94 V N 0.770 120.822 119.914 0.229 0.000 3.167 94 V HA 0.745 4.865 4.120 -0.001 0.000 0.310 94 V C -0.338 175.877 176.094 0.202 0.000 1.207 94 V CA -1.182 61.221 62.300 0.172 0.000 1.059 94 V CB 1.486 33.384 31.823 0.125 0.000 1.079 94 V HN 0.492 nan 8.190 nan 0.000 0.446 95 V N 2.040 122.046 119.914 0.154 0.000 2.521 95 V HA 0.277 4.396 4.120 -0.001 0.000 0.286 95 V C 1.636 177.785 176.094 0.092 0.000 1.034 95 V CA 0.923 63.345 62.300 0.205 0.000 1.045 95 V CB 0.523 32.458 31.823 0.188 0.000 0.974 95 V HN 1.220 nan 8.190 nan 0.000 0.480 96 T N 0.035 114.655 114.554 0.110 0.000 3.034 96 T HA 0.170 4.520 4.350 -0.001 0.000 0.248 96 T C 0.631 175.314 174.700 -0.029 0.000 1.040 96 T CA 0.487 62.586 62.100 -0.002 0.000 1.107 96 T CB 0.286 69.165 68.868 0.020 0.000 0.932 96 T HN 0.768 nan 8.240 nan 0.000 0.474 97 S N 0.058 115.765 115.700 0.012 0.000 2.579 97 S HA 0.764 5.234 4.470 -0.001 0.000 0.272 97 S C -1.553 173.040 174.600 -0.010 0.000 1.141 97 S CA -1.056 57.139 58.200 -0.007 0.000 0.843 97 S CB 1.822 64.990 63.200 -0.053 0.000 1.122 97 S HN 0.295 nan 8.310 nan 0.000 0.468 98 L N 0.982 122.215 121.223 0.017 0.000 2.409 98 L HA 0.748 5.088 4.340 -0.001 0.000 0.262 98 L C -0.883 175.955 176.870 -0.053 0.000 0.992 98 L CA -0.493 54.297 54.840 -0.084 0.000 0.817 98 L CB 2.825 44.860 42.059 -0.040 0.000 1.350 98 L HN 0.866 nan 8.230 nan 0.000 0.411 99 T N 1.471 115.845 114.554 -0.300 0.000 2.886 99 T HA 0.645 4.994 4.350 -0.001 0.000 0.292 99 T C -1.127 173.385 174.700 -0.314 0.000 1.012 99 T CA -0.400 61.617 62.100 -0.137 0.000 0.982 99 T CB 1.207 69.985 68.868 -0.150 0.000 1.018 99 T HN 0.106 nan 8.240 nan 0.000 0.451 100 F N 1.876 121.966 119.950 0.232 0.000 2.495 100 F HA 0.578 5.104 4.527 -0.001 0.000 0.327 100 F C 0.413 176.364 175.800 0.252 0.000 1.103 100 F CA -0.884 57.239 58.000 0.206 0.000 0.949 100 F CB 1.968 41.119 39.000 0.250 0.000 1.142 100 F HN 0.320 nan 8.300 nan 0.000 0.457 101 Q N 1.970 121.953 119.800 0.305 0.000 2.337 101 Q HA 0.629 4.969 4.340 -0.001 0.000 0.266 101 Q C -0.813 175.303 176.000 0.193 0.000 1.023 101 Q CA -0.601 55.335 55.803 0.222 0.000 0.829 101 Q CB 2.249 31.054 28.738 0.111 0.000 1.306 101 Q HN 0.887 nan 8.270 nan 0.000 0.449 102 T N -0.774 113.888 114.554 0.181 0.000 2.773 102 T HA 0.305 4.654 4.350 -0.001 0.000 0.278 102 T C 0.815 175.564 174.700 0.081 0.000 1.011 102 T CA -0.570 61.588 62.100 0.097 0.000 1.014 102 T CB 0.591 69.503 68.868 0.073 0.000 1.293 102 T HN 0.714 nan 8.240 nan 0.000 0.554 103 N N 0.269 119.004 118.700 0.057 0.000 2.550 103 N HA -0.041 4.698 4.740 -0.001 0.000 0.186 103 N C 0.940 176.481 175.510 0.053 0.000 1.110 103 N CA 0.457 53.537 53.050 0.051 0.000 0.912 103 N CB -0.188 38.325 38.487 0.043 0.000 0.968 103 N HN 0.422 nan 8.380 nan 0.000 0.448 104 K N 0.138 120.582 120.400 0.073 0.000 2.329 104 K HA 0.151 4.470 4.320 -0.001 0.000 0.198 104 K C 0.560 177.175 176.600 0.025 0.000 1.085 104 K CA 0.713 57.039 56.287 0.066 0.000 0.961 104 K CB 0.717 33.284 32.500 0.111 0.000 0.971 104 K HN 0.564 nan 8.250 nan 0.000 0.502 105 K N -1.711 118.697 120.400 0.012 0.000 2.755 105 K HA 0.340 4.659 4.320 -0.001 0.000 0.294 105 K C -1.273 175.247 176.600 -0.133 0.000 1.060 105 K CA -0.863 55.358 56.287 -0.110 0.000 0.845 105 K CB 0.972 33.329 32.500 -0.238 0.000 1.539 105 K HN -0.249 nan 8.250 nan 0.000 0.379 106 V N 1.455 121.253 119.914 -0.194 0.000 2.435 106 V HA 0.464 4.583 4.120 -0.001 0.000 0.290 106 V C -1.313 174.662 176.094 -0.199 0.000 1.030 106 V CA -0.462 61.788 62.300 -0.083 0.000 0.881 106 V CB 0.672 32.464 31.823 -0.052 0.000 0.983 106 V HN 0.606 nan 8.190 nan 0.000 0.445 107 Y N 2.314 122.724 120.300 0.183 0.000 2.393 107 Y HA 0.789 5.339 4.550 -0.001 0.000 0.341 107 Y C 0.789 176.726 175.900 0.061 0.000 0.988 107 Y CA 0.479 58.711 58.100 0.219 0.000 1.078 107 Y CB 1.960 40.715 38.460 0.491 0.000 1.203 107 Y HN 1.019 nan 8.280 nan 0.000 0.453 108 G N 2.749 111.349 108.800 -0.333 0.000 2.500 108 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.209 108 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.209 108 G C -2.839 171.819 174.900 -0.404 0.000 1.283 108 G CA -1.220 43.372 45.100 -0.846 0.000 0.960 108 G HN 0.585 nan 8.290 nan 0.000 0.528 109 P HA 0.544 nan 4.420 nan 0.000 0.269 109 P C -0.895 176.145 177.300 -0.434 0.000 1.209 109 P CA 0.158 63.083 63.100 -0.293 0.000 0.776 109 P CB 0.319 31.915 31.700 -0.174 0.000 0.876 110 F N 0.413 120.364 119.950 0.001 0.000 2.480 110 F HA 0.568 5.094 4.527 -0.001 0.000 0.329 110 F C 1.424 177.199 175.800 -0.042 0.000 1.091 110 F CA 0.705 58.708 58.000 0.005 0.000 0.972 110 F CB 1.665 40.691 39.000 0.043 0.000 1.150 110 F HN 0.764 nan 8.300 nan 0.000 0.467 111 G N 1.495 110.361 108.800 0.109 0.000 2.553 111 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.242 111 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.242 111 G C -0.865 174.016 174.900 -0.031 0.000 1.277 111 G CA -0.586 44.504 45.100 -0.017 0.000 0.910 111 G HN 0.719 nan 8.290 nan 0.000 0.576 112 T N 0.489 115.012 114.554 -0.053 0.000 2.786 112 T HA 0.519 4.869 4.350 -0.001 0.000 0.283 112 T C 0.331 175.005 174.700 -0.043 0.000 0.992 112 T CA -0.191 61.888 62.100 -0.036 0.000 0.954 112 T CB 1.864 70.723 68.868 -0.014 0.000 0.934 112 T HN 1.029 nan 8.240 nan 0.000 0.440 113 V N 3.805 123.685 119.914 -0.056 0.000 2.393 113 V HA 0.318 4.438 4.120 -0.001 0.000 0.257 113 V C 1.031 177.084 176.094 -0.069 0.000 1.040 113 V CA -0.165 62.090 62.300 -0.076 0.000 1.097 113 V CB -1.107 30.663 31.823 -0.089 0.000 1.101 113 V HN 1.093 nan 8.190 nan 0.000 0.479 114 A N 4.360 127.137 122.820 -0.072 0.000 2.336 114 A HA 0.453 4.772 4.320 -0.001 0.000 0.278 114 A C 1.708 179.222 177.584 -0.118 0.000 1.371 114 A CA 0.542 52.535 52.037 -0.074 0.000 0.842 114 A CB 0.296 19.261 19.000 -0.058 0.000 1.363 114 A HN 0.629 nan 8.150 nan 0.000 0.517 115 S N -1.170 114.450 115.700 -0.133 0.000 2.377 115 S HA 0.030 4.499 4.470 -0.001 0.000 0.223 115 S C 0.869 175.333 174.600 -0.228 0.000 1.030 115 S CA 1.036 59.146 58.200 -0.150 0.000 0.970 115 S CB -0.296 62.837 63.200 -0.112 0.000 0.830 115 S HN 0.639 nan 8.310 nan 0.000 0.473 116 S N 2.105 117.565 115.700 -0.400 0.000 2.452 116 S HA 0.495 4.965 4.470 -0.001 0.000 0.284 116 S C -0.321 173.956 174.600 -0.537 0.000 1.171 116 S CA -0.539 57.307 58.200 -0.590 0.000 1.064 116 S CB 1.506 64.004 63.200 -1.170 0.000 0.967 116 S HN 0.385 nan 8.310 nan 0.000 0.484 117 S N 2.837 118.381 115.700 -0.261 0.000 2.654 117 S HA 0.820 5.290 4.470 -0.001 0.000 0.283 117 S C -0.489 174.118 174.600 0.012 0.000 1.180 117 S CA -0.684 57.404 58.200 -0.186 0.000 1.021 117 S CB 0.534 63.625 63.200 -0.182 0.000 1.018 117 S HN 0.643 nan 8.310 nan 0.000 0.532 118 F N -1.143 118.709 119.950 -0.163 0.000 2.641 118 F HA 0.827 5.353 4.527 -0.001 0.000 0.308 118 F C -0.695 174.836 175.800 -0.449 0.000 1.105 118 F CA -0.823 56.934 58.000 -0.406 0.000 0.964 118 F CB 1.315 39.805 39.000 -0.852 0.000 1.294 118 F HN 0.446 nan 8.300 nan 0.000 0.442 119 S N 3.012 118.527 115.700 -0.307 0.000 2.575 119 S HA 0.689 5.159 4.470 -0.001 0.000 0.278 119 S C -1.920 172.591 174.600 -0.148 0.000 1.139 119 S CA -0.627 57.424 58.200 -0.249 0.000 0.954 119 S CB 1.411 64.518 63.200 -0.156 0.000 1.054 119 S HN 0.947 nan 8.310 nan 0.000 0.483 120 L N 6.729 127.928 121.223 -0.041 0.000 2.470 120 L HA 0.511 4.850 4.340 -0.001 0.000 0.253 120 L C -2.633 174.378 176.870 0.234 0.000 1.163 120 L CA -1.640 53.279 54.840 0.132 0.000 0.932 120 L CB 1.837 44.058 42.059 0.270 0.000 1.213 120 L HN 0.480 nan 8.230 nan 0.000 0.485 121 P HA 0.346 nan 4.420 nan 0.000 0.284 121 P C -1.143 176.242 177.300 0.142 0.000 1.258 121 P CA -0.561 62.636 63.100 0.161 0.000 0.824 121 P CB 2.066 33.817 31.700 0.086 0.000 1.038 122 L N 1.782 123.087 121.223 0.137 0.000 2.325 122 L HA 0.303 4.642 4.340 -0.001 0.000 0.281 122 L C 1.363 178.257 176.870 0.039 0.000 1.004 122 L CA -0.328 54.539 54.840 0.046 0.000 0.823 122 L CB 1.577 43.620 42.059 -0.027 0.000 1.236 122 L HN 0.312 nan 8.230 nan 0.000 0.415 123 T N 0.797 115.363 114.554 0.019 0.000 3.014 123 T HA -0.003 4.347 4.350 -0.001 0.000 0.263 123 T C 0.437 175.140 174.700 0.005 0.000 1.078 123 T CA 1.035 63.145 62.100 0.017 0.000 1.135 123 T CB -0.013 68.862 68.868 0.013 0.000 0.895 123 T HN 0.292 nan 8.240 nan 0.000 0.480 124 K N -0.365 120.028 120.400 -0.012 0.000 2.542 124 K HA 0.543 4.862 4.320 -0.001 0.000 0.259 124 K C -0.384 176.185 176.600 -0.051 0.000 0.932 124 K CA 0.212 56.486 56.287 -0.022 0.000 0.820 124 K CB 1.786 34.274 32.500 -0.021 0.000 1.345 124 K HN 0.190 nan 8.250 nan 0.000 0.432 125 G N 2.278 111.045 108.800 -0.055 0.000 2.434 125 G HA2 0.036 3.995 3.960 -0.001 0.000 0.671 125 G HA3 0.036 3.995 3.960 -0.001 0.000 0.671 125 G C -1.638 173.199 174.900 -0.104 0.000 1.280 125 G CA -0.726 44.318 45.100 -0.094 0.000 0.975 125 G HN 0.565 nan 8.290 nan 0.000 0.510 126 K N -1.239 119.067 120.400 -0.157 0.000 2.509 126 K HA 0.608 4.928 4.320 -0.001 0.000 0.266 126 K C -1.392 175.051 176.600 -0.261 0.000 0.987 126 K CA -0.864 55.351 56.287 -0.120 0.000 0.868 126 K CB 1.874 34.352 32.500 -0.038 0.000 1.421 126 K HN 0.270 nan 8.250 nan 0.000 0.444 127 F N 1.312 121.206 119.950 -0.094 0.000 2.413 127 F HA 0.202 4.728 4.527 -0.001 0.000 0.359 127 F C 1.175 176.826 175.800 -0.249 0.000 1.122 127 F CA -0.186 57.687 58.000 -0.212 0.000 1.160 127 F CB 1.192 40.038 39.000 -0.256 0.000 1.146 127 F HN 0.767 nan 8.300 nan 0.000 0.514 128 A N 2.838 125.556 122.820 -0.169 0.000 2.067 128 A HA 0.498 4.818 4.320 -0.001 0.000 0.217 128 A C 1.305 178.728 177.584 -0.268 0.000 1.156 128 A CA 1.148 53.077 52.037 -0.181 0.000 0.683 128 A CB -0.481 18.401 19.000 -0.197 0.000 0.808 128 A HN 0.902 nan 8.150 nan 0.000 0.455 129 G N -2.575 105.983 108.800 -0.404 0.000 2.356 129 G HA2 0.457 4.416 3.960 -0.001 0.000 0.281 129 G HA3 0.457 4.416 3.960 -0.001 0.000 0.281 129 G C -1.345 173.004 174.900 -0.919 0.000 1.246 129 G CA -0.617 44.140 45.100 -0.571 0.000 0.889 129 G HN 0.219 nan 8.290 nan 0.000 0.486 130 F N -0.487 119.412 119.950 -0.086 0.000 2.643 130 F HA 0.859 5.386 4.527 -0.001 0.000 0.314 130 F C -0.221 175.482 175.800 -0.162 0.000 1.096 130 F CA -0.730 57.281 58.000 0.018 0.000 0.953 130 F CB 2.376 41.464 39.000 0.147 0.000 1.345 130 F HN 0.719 nan 8.300 nan 0.000 0.468 131 F N -0.866 118.790 119.950 -0.489 0.000 2.745 131 F HA 0.994 5.520 4.527 -0.001 0.000 0.316 131 F C -0.347 174.656 175.800 -1.328 0.000 1.155 131 F CA -0.820 56.469 58.000 -1.186 0.000 0.937 131 F CB 1.699 40.309 39.000 -0.650 0.000 1.361 131 F HN 0.856 nan 8.300 nan 0.000 0.472 132 G N 1.223 109.009 108.800 -1.690 0.000 2.367 132 G HA2 0.347 4.306 3.960 -0.001 0.000 0.272 132 G HA3 0.347 4.306 3.960 -0.001 0.000 0.272 132 G C -2.564 171.896 174.900 -0.733 0.000 1.271 132 G CA -1.074 43.362 45.100 -1.106 0.000 0.893 132 G HN 0.823 nan 8.290 nan 0.000 0.485 133 N N -0.300 118.325 118.700 -0.124 0.000 2.240 133 N HA 0.814 5.554 4.740 -0.001 0.000 0.302 133 N C -0.568 175.199 175.510 0.428 0.000 1.106 133 N CA 0.125 53.274 53.050 0.164 0.000 0.778 133 N CB 2.148 40.668 38.487 0.056 0.000 1.431 133 N HN 0.995 nan 8.380 nan 0.000 0.479 134 S N -0.887 115.075 115.700 0.436 0.000 2.570 134 S HA 0.895 5.365 4.470 -0.001 0.000 0.270 134 S C -0.196 174.534 174.600 0.217 0.000 1.149 134 S CA -0.378 58.007 58.200 0.309 0.000 0.837 134 S CB 1.874 65.229 63.200 0.258 0.000 1.124 134 S HN 0.588 nan 8.310 nan 0.000 0.465 135 G N 0.600 109.495 108.800 0.158 0.000 3.385 135 G HA2 0.339 4.299 3.960 -0.001 0.000 0.179 135 G HA3 0.339 4.299 3.960 -0.001 0.000 0.179 135 G C -0.320 174.639 174.900 0.098 0.000 1.433 135 G CA 0.029 45.203 45.100 0.123 0.000 1.086 135 G HN 0.579 nan 8.290 nan 0.000 0.763 136 D N 0.107 120.565 120.400 0.097 0.000 2.162 136 D HA 0.096 4.735 4.640 -0.001 0.000 0.203 136 D C 1.540 177.902 176.300 0.104 0.000 0.967 136 D CA 1.565 55.615 54.000 0.083 0.000 0.840 136 D CB 0.387 41.239 40.800 0.088 0.000 0.972 136 D HN 0.356 nan 8.370 nan 0.000 0.482 137 V N -2.034 117.954 119.914 0.125 0.000 3.139 137 V HA 0.487 4.606 4.120 -0.001 0.000 0.310 137 V C -0.586 175.570 176.094 0.104 0.000 1.260 137 V CA -1.234 61.134 62.300 0.114 0.000 1.064 137 V CB 1.615 33.476 31.823 0.064 0.000 1.160 137 V HN -0.147 nan 8.190 nan 0.000 0.470 138 L N 1.596 122.865 121.223 0.075 0.000 2.312 138 L HA 0.464 4.804 4.340 -0.001 0.000 0.287 138 L C 0.571 177.516 176.870 0.126 0.000 1.091 138 L CA 0.671 55.588 54.840 0.129 0.000 0.846 138 L CB -0.514 41.613 42.059 0.114 0.000 1.219 138 L HN 0.764 nan 8.230 nan 0.000 0.439 139 D N 1.016 121.507 120.400 0.151 0.000 2.117 139 D HA -0.040 4.599 4.640 -0.001 0.000 0.198 139 D C 0.322 176.657 176.300 0.057 0.000 0.982 139 D CA 1.625 55.691 54.000 0.110 0.000 0.828 139 D CB 0.213 41.077 40.800 0.107 0.000 0.967 139 D HN 0.625 nan 8.370 nan 0.000 0.464 140 S N -1.268 114.458 115.700 0.044 0.000 2.588 140 S HA 0.598 5.067 4.470 -0.001 0.000 0.269 140 S C -1.271 173.270 174.600 -0.098 0.000 1.157 140 S CA -1.092 57.057 58.200 -0.085 0.000 0.824 140 S CB 1.678 64.751 63.200 -0.210 0.000 1.126 140 S HN 0.102 nan 8.310 nan 0.000 0.464 141 I N 0.116 120.557 120.570 -0.216 0.000 2.841 141 I HA 0.766 4.935 4.170 -0.001 0.000 0.298 141 I C -0.364 175.544 176.117 -0.348 0.000 1.304 141 I CA -0.198 60.964 61.300 -0.231 0.000 1.019 141 I CB 1.935 39.990 38.000 0.092 0.000 1.282 141 I HN 1.186 nan 8.210 nan 0.000 0.432 142 G N 3.149 111.617 108.800 -0.554 0.000 2.727 142 G HA2 0.706 4.666 3.960 -0.001 0.000 0.289 142 G HA3 0.706 4.666 3.960 -0.001 0.000 0.289 142 G C -1.371 173.637 174.900 0.180 0.000 1.418 142 G CA -0.535 44.379 45.100 -0.311 0.000 0.818 142 G HN 0.846 nan 8.290 nan 0.000 0.486 143 G N -1.387 107.711 108.800 0.496 0.000 2.420 143 G HA2 0.550 4.509 3.960 -0.001 0.000 0.331 143 G HA3 0.550 4.509 3.960 -0.001 0.000 0.331 143 G C -1.133 173.932 174.900 0.275 0.000 1.168 143 G CA -0.453 44.942 45.100 0.492 0.000 0.936 143 G HN 0.818 nan 8.290 nan 0.000 0.479 144 V N 2.329 122.255 119.914 0.021 0.000 2.311 144 V HA 0.412 4.532 4.120 -0.001 0.000 0.275 144 V C 0.381 176.344 176.094 -0.219 0.000 1.022 144 V CA -0.641 61.584 62.300 -0.124 0.000 0.830 144 V CB 0.740 32.448 31.823 -0.192 0.000 1.012 144 V HN 0.745 nan 8.190 nan 0.000 0.452 145 V N 4.616 124.387 119.914 -0.238 0.000 2.547 145 V HA 0.966 5.085 4.120 -0.001 0.000 0.299 145 V C -0.212 175.747 176.094 -0.226 0.000 1.040 145 V CA -0.599 61.510 62.300 -0.319 0.000 0.913 145 V CB 1.697 33.289 31.823 -0.386 0.000 0.992 145 V HN 0.703 nan 8.190 nan 0.000 0.449 146 V N 0.943 120.732 119.914 -0.209 0.000 3.130 146 V HA 0.806 4.926 4.120 -0.001 0.000 0.310 146 V C -2.705 173.315 176.094 -0.123 0.000 1.158 146 V CA -2.369 59.843 62.300 -0.147 0.000 1.029 146 V CB 1.326 33.073 31.823 -0.127 0.000 1.057 146 V HN 0.769 nan 8.190 nan 0.000 0.436 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 147 P CB 0.000 31.667 31.700 -0.055 0.000 0.726