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 2nyi_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETQSFVVSVA GSDRVGIVHD FSWALKNISA NVESSRXACL GGDFAXIVLV DATA SEQUENCE SLNAKDGKLI QSALESALPG FQISTRRASS VXXXXVSPDT REYELYVEGP DATA SEQUENCE DSEGIVEAVT AVLAKKGANI VELETETLPA PFAGFTLFRX GSRVAFPFPL DATA SEQUENCE YQEVVTALSR VEEEFGVDID LEEVV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.014 0.000 1.382 2 E CA 0.000 56.404 56.400 0.006 0.000 0.976 2 E CB 0.000 29.701 29.700 0.001 0.000 0.812 3 T N 1.963 116.523 114.554 0.010 0.000 2.901 3 T HA 0.357 4.709 4.350 0.002 0.000 0.301 3 T C -0.168 174.529 174.700 -0.005 0.000 1.012 3 T CA -0.436 61.676 62.100 0.019 0.000 1.135 3 T CB 1.197 70.073 68.868 0.014 0.000 0.936 3 T HN 0.306 nan 8.240 nan 0.000 0.539 4 Q N 1.783 121.585 119.800 0.004 0.000 2.413 4 Q HA 0.526 4.867 4.340 0.002 0.000 0.276 4 Q C -0.754 175.111 176.000 -0.225 0.000 1.099 4 Q CA -0.767 54.947 55.803 -0.148 0.000 0.814 4 Q CB 2.265 30.873 28.738 -0.216 0.000 1.379 4 Q HN 0.790 nan 8.270 nan 0.000 0.436 5 S N 1.082 116.550 115.700 -0.386 0.000 2.489 5 S HA 0.795 5.266 4.470 0.002 0.000 0.291 5 S C -1.282 172.982 174.600 -0.560 0.000 1.151 5 S CA -0.325 57.706 58.200 -0.283 0.000 1.082 5 S CB 0.270 63.387 63.200 -0.137 0.000 1.019 5 S HN 0.353 nan 8.310 nan 0.000 0.492 6 F N 2.375 122.336 119.950 0.019 0.000 2.563 6 F HA 0.567 5.095 4.527 0.001 0.000 0.316 6 F C -0.374 175.449 175.800 0.039 0.000 1.076 6 F CA -0.928 57.087 58.000 0.025 0.000 0.921 6 F CB 2.024 41.037 39.000 0.022 0.000 1.209 6 F HN 0.237 nan 8.300 nan 0.000 0.462 7 V N 3.241 123.283 119.914 0.214 0.000 2.398 7 V HA 0.580 4.702 4.120 0.002 0.000 0.286 7 V C -0.581 175.612 176.094 0.166 0.000 1.026 7 V CA -0.767 61.623 62.300 0.150 0.000 0.868 7 V CB 1.413 33.291 31.823 0.092 0.000 0.982 7 V HN 0.523 nan 8.190 nan 0.000 0.443 8 V N 3.607 123.622 119.914 0.169 0.000 2.495 8 V HA 0.543 4.664 4.120 0.002 0.000 0.298 8 V C 0.045 176.232 176.094 0.156 0.000 1.031 8 V CA -0.207 62.204 62.300 0.184 0.000 0.871 8 V CB 2.136 34.121 31.823 0.270 0.000 0.988 8 V HN 0.892 nan 8.190 nan 0.000 0.432 9 S N 3.155 118.940 115.700 0.141 0.000 2.482 9 S HA 0.791 5.262 4.470 0.002 0.000 0.303 9 S C -0.640 174.059 174.600 0.164 0.000 1.091 9 S CA -0.537 57.734 58.200 0.118 0.000 1.057 9 S CB 1.879 65.133 63.200 0.090 0.000 1.031 9 S HN 0.473 nan 8.310 nan 0.000 0.485 10 V N 2.035 122.059 119.914 0.182 0.000 2.638 10 V HA 0.906 5.028 4.120 0.002 0.000 0.306 10 V C -0.371 175.935 176.094 0.352 0.000 1.052 10 V CA -0.584 61.887 62.300 0.285 0.000 0.885 10 V CB 1.548 33.557 31.823 0.310 0.000 0.999 10 V HN 0.993 nan 8.190 nan 0.000 0.424 11 A N 2.922 125.977 122.820 0.392 0.000 2.486 11 A HA 1.057 5.379 4.320 0.002 0.000 0.300 11 A C -0.165 177.631 177.584 0.353 0.000 1.048 11 A CA 0.056 52.318 52.037 0.375 0.000 0.696 11 A CB 2.154 21.264 19.000 0.183 0.000 1.278 11 A HN 1.658 nan 8.150 nan 0.000 0.405 12 G N -0.444 108.519 108.800 0.272 0.000 2.340 12 G HA2 0.524 4.485 3.960 0.002 0.000 0.299 12 G HA3 0.524 4.485 3.960 0.002 0.000 0.299 12 G C -0.784 174.063 174.900 -0.089 0.000 1.291 12 G CA -0.179 44.789 45.100 -0.220 0.000 0.841 12 G HN 1.069 nan 8.290 nan 0.000 0.500 13 S N 0.317 115.852 115.700 -0.274 0.000 2.549 13 S HA 0.390 4.861 4.470 0.002 0.000 0.279 13 S C -0.043 174.589 174.600 0.053 0.000 1.321 13 S CA -0.153 58.002 58.200 -0.075 0.000 1.054 13 S CB 1.347 64.482 63.200 -0.108 0.000 0.899 13 S HN 0.626 nan 8.310 nan 0.000 0.497 14 D N 1.668 122.153 120.400 0.142 0.000 2.414 14 D HA 0.355 4.996 4.640 0.002 0.000 0.242 14 D C 0.272 176.646 176.300 0.123 0.000 1.129 14 D CA 0.052 54.170 54.000 0.198 0.000 0.885 14 D CB 0.435 41.356 40.800 0.201 0.000 1.198 14 D HN 0.659 nan 8.370 nan 0.000 0.437 15 R N 0.202 120.772 120.500 0.116 0.000 2.712 15 R HA 0.522 4.863 4.340 0.002 0.000 0.272 15 R C -1.546 174.786 176.300 0.054 0.000 1.032 15 R CA -1.065 55.080 56.100 0.075 0.000 0.874 15 R CB 0.390 30.735 30.300 0.075 0.000 1.256 15 R HN 0.099 nan 8.270 nan 0.000 0.468 16 V N 1.392 121.331 119.914 0.041 0.000 2.655 16 V HA 0.349 4.470 4.120 0.002 0.000 0.300 16 V C 1.438 177.543 176.094 0.019 0.000 1.044 16 V CA 1.838 64.157 62.300 0.033 0.000 1.095 16 V CB 0.825 32.662 31.823 0.023 0.000 0.952 16 V HN 1.098 nan 8.190 nan 0.000 0.485 17 G N 3.685 112.500 108.800 0.025 0.000 2.176 17 G HA2 -0.235 3.727 3.960 0.002 0.000 0.232 17 G HA3 -0.235 3.727 3.960 0.002 0.000 0.232 17 G C 0.566 175.460 174.900 -0.009 0.000 0.986 17 G CA 0.315 45.441 45.100 0.044 0.000 0.643 17 G HN 0.606 nan 8.290 nan 0.000 0.522 18 I N 0.341 120.836 120.570 -0.125 0.000 2.142 18 I HA -0.171 4.000 4.170 0.002 0.000 0.240 18 I C 2.768 178.758 176.117 -0.212 0.000 1.078 18 I CA 1.677 62.755 61.300 -0.369 0.000 1.343 18 I CB -0.591 36.881 38.000 -0.880 0.000 1.046 18 I HN 0.145 nan 8.210 nan 0.000 0.405 19 V N 0.599 120.482 119.914 -0.053 0.000 2.332 19 V HA -0.343 3.779 4.120 0.002 0.000 0.248 19 V C 2.509 178.699 176.094 0.159 0.000 1.055 19 V CA 2.212 64.562 62.300 0.084 0.000 1.038 19 V CB -1.110 30.795 31.823 0.136 0.000 0.651 19 V HN 0.539 nan 8.190 nan 0.000 0.450 20 H N 0.249 119.358 119.070 0.065 0.000 2.321 20 H HA -0.190 4.367 4.556 0.002 0.000 0.300 20 H C 2.133 177.540 175.328 0.132 0.000 1.087 20 H CA 2.061 58.166 56.048 0.096 0.000 1.319 20 H CB 0.044 29.839 29.762 0.054 0.000 1.379 20 H HN 0.400 nan 8.280 nan 0.000 0.501 21 D N 0.205 120.552 120.400 -0.089 0.000 2.117 21 D HA -0.159 4.482 4.640 0.002 0.000 0.197 21 D C 2.096 178.389 176.300 -0.011 0.000 0.987 21 D CA 0.829 54.755 54.000 -0.124 0.000 0.829 21 D CB -0.817 39.912 40.800 -0.119 0.000 0.961 21 D HN 0.352 nan 8.370 nan 0.000 0.460 22 F N 1.646 121.517 119.950 -0.132 0.000 2.069 22 F HA -0.249 4.279 4.527 0.001 0.000 0.298 22 F C 2.440 178.218 175.800 -0.036 0.000 1.113 22 F CA 1.575 59.524 58.000 -0.084 0.000 1.214 22 F CB -0.079 38.873 39.000 -0.080 0.000 0.978 22 F HN -0.156 nan 8.300 nan 0.000 0.474 23 S N -0.583 115.253 115.700 0.227 0.000 2.368 23 S HA -0.235 4.236 4.470 0.002 0.000 0.224 23 S C 1.524 176.112 174.600 -0.021 0.000 1.029 23 S CA 1.167 59.446 58.200 0.131 0.000 0.988 23 S CB -0.915 62.394 63.200 0.181 0.000 0.838 23 S HN 0.712 nan 8.310 nan 0.000 0.462 24 W N 2.489 123.640 121.300 -0.248 0.000 2.335 24 W HA -0.191 4.470 4.660 0.001 0.000 0.311 24 W C 2.447 178.848 176.519 -0.197 0.000 1.213 24 W CA 1.528 58.721 57.345 -0.253 0.000 1.274 24 W CB -0.542 28.677 29.460 -0.401 0.000 1.148 24 W HN 0.263 nan 8.180 nan 0.000 0.498 25 A N 0.180 123.028 122.820 0.046 0.000 1.902 25 A HA -0.188 4.133 4.320 0.002 0.000 0.217 25 A C 2.078 179.468 177.584 -0.323 0.000 1.181 25 A CA 1.855 53.832 52.037 -0.100 0.000 0.623 25 A CB -1.085 17.873 19.000 -0.070 0.000 0.818 25 A HN 0.389 nan 8.150 nan 0.000 0.443 26 L N -0.759 120.257 121.223 -0.345 0.000 2.056 26 L HA -0.179 4.162 4.340 0.002 0.000 0.207 26 L C 2.656 179.361 176.870 -0.275 0.000 1.078 26 L CA 1.881 56.534 54.840 -0.310 0.000 0.749 26 L CB -0.527 41.358 42.059 -0.289 0.000 0.901 26 L HN 0.487 nan 8.230 nan 0.000 0.433 27 K N 0.561 120.778 120.400 -0.305 0.000 2.063 27 K HA -0.165 4.156 4.320 0.002 0.000 0.208 27 K C 1.487 177.858 176.600 -0.382 0.000 1.048 27 K CA 1.411 57.516 56.287 -0.303 0.000 0.928 27 K CB 0.001 32.316 32.500 -0.308 0.000 0.713 27 K HN 0.400 nan 8.250 nan 0.000 0.442 28 N N 0.961 119.311 118.700 -0.583 0.000 2.383 28 N HA 0.003 4.744 4.740 0.002 0.000 0.192 28 N C 1.067 176.370 175.510 -0.346 0.000 1.141 28 N CA 0.643 53.350 53.050 -0.572 0.000 0.851 28 N CB 0.336 38.208 38.487 -1.025 0.000 0.976 28 N HN 0.434 nan 8.380 nan 0.000 0.465 29 I N -3.578 116.824 120.570 -0.280 0.000 4.009 29 I HA 0.293 4.465 4.170 0.002 0.000 0.331 29 I C -0.188 175.838 176.117 -0.152 0.000 1.462 29 I CA -0.356 60.830 61.300 -0.190 0.000 1.117 29 I CB 0.378 38.271 38.000 -0.177 0.000 1.091 29 I HN -0.270 nan 8.210 nan 0.000 0.410 30 S N 1.212 116.818 115.700 -0.157 0.000 3.641 30 S HA -0.169 4.302 4.470 0.002 0.000 0.346 30 S C 0.571 175.120 174.600 -0.084 0.000 1.074 30 S CA 0.629 58.763 58.200 -0.110 0.000 1.026 30 S CB -1.868 61.282 63.200 -0.083 0.000 0.908 30 S HN 0.914 nan 8.310 nan 0.000 0.479 31 A N 0.723 123.482 122.820 -0.102 0.000 2.304 31 A HA 0.741 5.062 4.320 0.002 0.000 0.301 31 A C 0.048 177.607 177.584 -0.042 0.000 1.132 31 A CA -0.434 51.563 52.037 -0.066 0.000 0.819 31 A CB 0.613 19.554 19.000 -0.099 0.000 1.094 31 A HN 0.384 nan 8.150 nan 0.000 0.492 32 N N 0.648 119.350 118.700 0.002 0.000 2.361 32 N HA 0.452 5.194 4.740 0.002 0.000 0.302 32 N C -1.093 174.448 175.510 0.052 0.000 1.074 32 N CA -0.352 52.708 53.050 0.018 0.000 0.850 32 N CB 1.668 40.166 38.487 0.018 0.000 1.228 32 N HN 0.292 nan 8.380 nan 0.000 0.491 33 V N 3.502 123.456 119.914 0.067 0.000 2.415 33 V HA 0.061 4.182 4.120 0.002 0.000 0.267 33 V C 1.534 177.670 176.094 0.070 0.000 1.042 33 V CA 0.073 62.433 62.300 0.100 0.000 1.000 33 V CB 0.675 32.574 31.823 0.128 0.000 1.015 33 V HN 0.833 nan 8.190 nan 0.000 0.478 34 E N 4.040 124.281 120.200 0.068 0.000 2.051 34 E HA -0.026 4.325 4.350 0.002 0.000 0.189 34 E C 0.702 177.325 176.600 0.039 0.000 0.979 34 E CA 1.060 57.488 56.400 0.046 0.000 0.803 34 E CB 0.428 30.153 29.700 0.040 0.000 0.761 34 E HN 0.819 nan 8.360 nan 0.000 0.451 35 S N -0.845 114.883 115.700 0.046 0.000 2.587 35 S HA 0.534 5.005 4.470 0.002 0.000 0.269 35 S C -0.905 173.714 174.600 0.030 0.000 1.154 35 S CA -0.487 57.732 58.200 0.031 0.000 0.824 35 S CB 1.779 64.990 63.200 0.018 0.000 1.118 35 S HN 0.255 nan 8.310 nan 0.000 0.462 36 S N 0.360 116.064 115.700 0.008 0.000 2.547 36 S HA 0.848 5.320 4.470 0.002 0.000 0.270 36 S C -1.066 173.511 174.600 -0.040 0.000 1.150 36 S CA -1.057 57.132 58.200 -0.019 0.000 0.850 36 S CB 1.763 64.944 63.200 -0.032 0.000 1.118 36 S HN 0.995 nan 8.310 nan 0.000 0.461 40 C N 2.025 121.252 119.300 -0.122 0.000 2.705 40 C HA 0.801 5.263 4.460 0.002 0.000 0.369 40 C C -1.912 173.072 174.990 -0.010 0.000 1.069 40 C CA -0.259 58.730 59.018 -0.049 0.000 1.260 40 C CB 0.100 27.840 27.740 -0.000 0.000 1.764 40 C HN 1.652 nan 8.230 nan 0.000 0.469 41 L N 5.165 126.393 121.223 0.009 0.000 2.549 41 L HA 0.779 5.120 4.340 0.002 0.000 0.259 41 L C 0.638 177.522 176.870 0.022 0.000 0.934 41 L CA 1.506 56.352 54.840 0.010 0.000 0.865 41 L CB 1.963 44.020 42.059 -0.004 0.000 1.352 41 L HN 1.328 nan 8.230 nan 0.000 0.410 42 G N 2.599 111.412 108.800 0.021 0.000 2.258 42 G HA2 0.065 4.027 3.960 0.002 0.000 0.274 42 G HA3 0.065 4.027 3.960 0.002 0.000 0.274 42 G C 1.113 176.030 174.900 0.027 0.000 1.021 42 G CA 1.124 46.237 45.100 0.021 0.000 0.798 42 G HN 2.285 nan 8.290 nan 0.000 0.507 43 G N -1.812 107.012 108.800 0.040 0.000 2.175 43 G HA2 -0.193 3.768 3.960 0.002 0.000 0.244 43 G HA3 -0.193 3.768 3.960 0.002 0.000 0.244 43 G C -0.033 174.907 174.900 0.067 0.000 0.982 43 G CA 0.697 45.826 45.100 0.048 0.000 0.641 43 G HN 0.837 nan 8.290 nan 0.000 0.527 44 D N -0.687 119.757 120.400 0.075 0.000 2.272 44 D HA 0.724 5.365 4.640 0.002 0.000 0.247 44 D C -0.542 175.863 176.300 0.175 0.000 0.990 44 D CA -0.376 53.688 54.000 0.106 0.000 0.931 44 D CB 1.475 42.313 40.800 0.063 0.000 1.195 44 D HN 0.145 nan 8.370 nan 0.000 0.477 45 F N 0.741 120.732 119.950 0.069 0.000 2.540 45 F HA 0.679 5.206 4.527 0.001 0.000 0.317 45 F C -0.984 174.869 175.800 0.089 0.000 1.104 45 F CA -0.405 57.652 58.000 0.094 0.000 0.913 45 F CB 1.206 40.313 39.000 0.178 0.000 1.170 45 F HN 0.401 nan 8.300 nan 0.000 0.450 49 V N 5.799 125.735 119.914 0.036 0.000 2.709 49 V HA 0.506 4.627 4.120 0.002 0.000 0.308 49 V C -0.373 175.797 176.094 0.126 0.000 1.062 49 V CA -0.623 61.726 62.300 0.081 0.000 0.901 49 V CB 2.369 34.294 31.823 0.170 0.000 1.003 49 V HN 0.446 nan 8.190 nan 0.000 0.425 50 L N 4.437 125.722 121.223 0.102 0.000 2.265 50 L HA 0.612 4.954 4.340 0.002 0.000 0.288 50 L C -0.639 176.310 176.870 0.131 0.000 1.058 50 L CA -0.470 54.433 54.840 0.104 0.000 0.809 50 L CB 1.514 43.610 42.059 0.060 0.000 1.179 50 L HN 0.384 nan 8.230 nan 0.000 0.429 51 V N 2.374 122.391 119.914 0.171 0.000 2.487 51 V HA 0.366 4.487 4.120 0.002 0.000 0.298 51 V C -0.052 176.170 176.094 0.214 0.000 1.028 51 V CA -0.454 61.953 62.300 0.179 0.000 0.860 51 V CB 2.043 33.971 31.823 0.175 0.000 0.991 51 V HN 0.745 nan 8.190 nan 0.000 0.427 52 S N 4.960 120.747 115.700 0.145 0.000 2.489 52 S HA 0.814 5.286 4.470 0.002 0.000 0.291 52 S C -0.728 173.960 174.600 0.147 0.000 1.151 52 S CA -0.391 57.894 58.200 0.141 0.000 1.082 52 S CB 1.342 64.584 63.200 0.069 0.000 1.019 52 S HN 0.547 nan 8.310 nan 0.000 0.492 53 L N 3.108 124.459 121.223 0.213 0.000 2.482 53 L HA 0.524 4.865 4.340 0.002 0.000 0.263 53 L C -1.133 175.826 176.870 0.149 0.000 0.957 53 L CA -0.451 54.480 54.840 0.151 0.000 0.836 53 L CB 1.828 43.953 42.059 0.111 0.000 1.324 53 L HN 0.413 nan 8.230 nan 0.000 0.406 54 N N 3.861 122.604 118.700 0.071 0.000 3.103 54 N HA 0.611 5.352 4.740 0.002 0.000 0.305 54 N C -0.763 174.784 175.510 0.063 0.000 1.232 54 N CA 0.515 53.599 53.050 0.056 0.000 1.190 54 N CB 0.106 38.607 38.487 0.023 0.000 1.461 54 N HN 0.712 nan 8.380 nan 0.000 0.538 55 A N -0.178 122.714 122.820 0.120 0.000 2.605 55 A HA 0.412 4.733 4.320 0.002 0.000 0.294 55 A C 0.596 178.309 177.584 0.216 0.000 1.062 55 A CA -0.655 51.452 52.037 0.116 0.000 0.682 55 A CB 1.068 20.099 19.000 0.051 0.000 1.278 55 A HN 0.154 nan 8.150 nan 0.000 0.410 56 K N 0.213 120.706 120.400 0.155 0.000 2.076 56 K HA 0.020 4.341 4.320 0.002 0.000 0.204 56 K C 0.352 177.120 176.600 0.280 0.000 1.051 56 K CA 2.163 58.548 56.287 0.163 0.000 0.949 56 K CB 0.059 32.610 32.500 0.085 0.000 0.726 56 K HN 0.912 nan 8.250 nan 0.000 0.443 57 D N -3.458 117.080 120.400 0.231 0.000 2.497 57 D HA 0.283 4.925 4.640 0.002 0.000 0.243 57 D C 0.571 176.802 176.300 -0.115 0.000 1.039 57 D CA -0.849 53.300 54.000 0.249 0.000 1.052 57 D CB 0.997 41.879 40.800 0.137 0.000 1.344 57 D HN -0.052 nan 8.370 nan 0.000 0.553 58 G N -0.701 107.928 108.800 -0.285 0.000 3.284 58 G HA2 -0.016 3.945 3.960 0.002 0.000 0.236 58 G HA3 -0.016 3.945 3.960 0.002 0.000 0.236 58 G C 0.880 175.582 174.900 -0.330 0.000 1.158 58 G CA -0.313 44.358 45.100 -0.714 0.000 0.774 58 G HN 0.413 nan 8.290 nan 0.000 0.545 59 K N -0.307 119.987 120.400 -0.177 0.000 2.113 59 K HA -0.123 4.198 4.320 0.002 0.000 0.208 59 K C 2.220 178.743 176.600 -0.128 0.000 1.047 59 K CA 0.999 57.220 56.287 -0.110 0.000 0.928 59 K CB -0.120 32.343 32.500 -0.063 0.000 0.716 59 K HN 0.317 nan 8.250 nan 0.000 0.446 60 L N 1.343 122.470 121.223 -0.160 0.000 2.056 60 L HA -0.127 4.214 4.340 0.002 0.000 0.207 60 L C 1.851 178.617 176.870 -0.173 0.000 1.078 60 L CA 1.495 56.247 54.840 -0.147 0.000 0.749 60 L CB -0.228 41.743 42.059 -0.146 0.000 0.901 60 L HN 0.137 nan 8.230 nan 0.000 0.433 61 I N -0.825 119.599 120.570 -0.242 0.000 2.142 61 I HA -0.324 3.848 4.170 0.002 0.000 0.240 61 I C 2.564 178.579 176.117 -0.170 0.000 1.078 61 I CA 1.557 62.713 61.300 -0.240 0.000 1.343 61 I CB -0.371 37.442 38.000 -0.311 0.000 1.046 61 I HN 0.371 nan 8.210 nan 0.000 0.405 62 Q N 0.884 120.601 119.800 -0.138 0.000 2.050 62 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 62 Q C 2.256 178.222 176.000 -0.056 0.000 0.980 62 Q CA 2.385 58.145 55.803 -0.072 0.000 0.840 62 Q CB -0.228 28.481 28.738 -0.049 0.000 0.898 62 Q HN 0.355 nan 8.270 nan 0.000 0.424 63 S N 0.039 115.700 115.700 -0.064 0.000 2.356 63 S HA -0.146 4.326 4.470 0.002 0.000 0.223 63 S C 1.925 176.497 174.600 -0.047 0.000 1.032 63 S CA 1.041 59.214 58.200 -0.045 0.000 1.005 63 S CB -0.684 62.488 63.200 -0.046 0.000 0.867 63 S HN 0.614 nan 8.310 nan 0.000 0.449 64 A N 1.307 124.081 122.820 -0.077 0.000 1.908 64 A HA -0.034 4.287 4.320 0.002 0.000 0.218 64 A C 2.113 179.654 177.584 -0.072 0.000 1.181 64 A CA 1.216 53.207 52.037 -0.076 0.000 0.627 64 A CB -0.687 18.236 19.000 -0.129 0.000 0.818 64 A HN 0.462 nan 8.150 nan 0.000 0.445 65 L N -1.011 120.149 121.223 -0.104 0.000 2.072 65 L HA -0.143 4.198 4.340 0.002 0.000 0.205 65 L C 2.560 179.416 176.870 -0.022 0.000 1.079 65 L CA 1.325 56.106 54.840 -0.097 0.000 0.752 65 L CB -0.628 41.366 42.059 -0.108 0.000 0.906 65 L HN 0.466 nan 8.230 nan 0.000 0.436 66 E N -0.446 119.753 120.200 -0.001 0.000 2.118 66 E HA -0.230 4.121 4.350 0.002 0.000 0.195 66 E C 2.324 178.939 176.600 0.026 0.000 0.992 66 E CA 1.469 57.887 56.400 0.030 0.000 0.804 66 E CB -0.057 29.659 29.700 0.026 0.000 0.741 66 E HN 0.299 nan 8.360 nan 0.000 0.458 67 S N 0.242 115.949 115.700 0.010 0.000 2.368 67 S HA -0.096 4.375 4.470 0.002 0.000 0.224 67 S C 2.053 176.659 174.600 0.010 0.000 1.029 67 S CA 1.072 59.281 58.200 0.014 0.000 0.988 67 S CB -0.034 63.178 63.200 0.020 0.000 0.838 67 S HN 0.315 nan 8.310 nan 0.000 0.462 68 A N 0.448 123.270 122.820 0.004 0.000 2.014 68 A HA 0.352 4.673 4.320 0.002 0.000 0.218 68 A C 1.125 178.679 177.584 -0.049 0.000 1.163 68 A CA 0.636 52.661 52.037 -0.019 0.000 0.652 68 A CB -0.179 18.822 19.000 0.001 0.000 0.808 68 A HN 0.542 nan 8.150 nan 0.000 0.449 69 L N 1.100 122.306 121.223 -0.028 0.000 2.678 69 L HA 0.262 4.603 4.340 0.002 0.000 0.250 69 L C -2.693 174.296 176.870 0.199 0.000 1.455 69 L CA -1.764 53.061 54.840 -0.025 0.000 0.823 69 L CB 1.272 43.174 42.059 -0.262 0.000 1.107 69 L HN 0.063 nan 8.230 nan 0.000 0.514 70 P HA 0.117 nan 4.420 nan 0.000 0.268 70 P C 0.992 178.403 177.300 0.185 0.000 1.205 70 P CA 0.960 64.143 63.100 0.139 0.000 0.771 70 P CB 1.455 33.199 31.700 0.074 0.000 0.858 71 G N 1.575 110.440 108.800 0.109 0.000 2.320 71 G HA2 -0.265 3.696 3.960 0.002 0.000 0.242 71 G HA3 -0.265 3.696 3.960 0.002 0.000 0.242 71 G C 0.034 174.911 174.900 -0.039 0.000 1.033 71 G CA -0.349 44.759 45.100 0.013 0.000 0.620 71 G HN 0.441 nan 8.290 nan 0.000 0.517 72 F N 1.745 121.704 119.950 0.015 0.000 2.459 72 F HA 0.464 4.993 4.527 0.003 0.000 0.346 72 F C 1.086 176.914 175.800 0.047 0.000 1.128 72 F CA 0.287 58.307 58.000 0.033 0.000 1.268 72 F CB 0.897 39.916 39.000 0.032 0.000 1.161 72 F HN 0.161 nan 8.300 nan 0.000 0.583 73 Q N 4.311 124.234 119.800 0.205 0.000 2.337 73 Q HA 0.473 4.814 4.340 0.002 0.000 0.255 73 Q C -1.333 174.783 176.000 0.192 0.000 0.997 73 Q CA -0.132 55.762 55.803 0.151 0.000 0.925 73 Q CB 0.386 29.185 28.738 0.102 0.000 1.212 73 Q HN 0.619 nan 8.270 nan 0.000 0.436 74 I N 3.051 123.716 120.570 0.157 0.000 2.545 74 I HA 0.377 4.548 4.170 0.002 0.000 0.292 74 I C -0.663 175.520 176.117 0.111 0.000 1.040 74 I CA -0.643 60.749 61.300 0.154 0.000 1.068 74 I CB 2.332 40.421 38.000 0.148 0.000 1.251 74 I HN 0.663 nan 8.210 nan 0.000 0.424 75 S N 2.787 118.554 115.700 0.111 0.000 2.549 75 S HA 0.785 5.256 4.470 0.002 0.000 0.280 75 S C -0.801 173.855 174.600 0.094 0.000 1.109 75 S CA -0.611 57.641 58.200 0.087 0.000 0.905 75 S CB 2.207 65.454 63.200 0.079 0.000 1.081 75 S HN 0.505 nan 8.310 nan 0.000 0.477 76 T N 2.317 116.919 114.554 0.079 0.000 2.921 76 T HA 0.747 5.099 4.350 0.002 0.000 0.297 76 T C -0.695 174.078 174.700 0.122 0.000 1.013 76 T CA -0.872 61.283 62.100 0.092 0.000 0.990 76 T CB 1.280 70.157 68.868 0.015 0.000 1.023 76 T HN 0.942 nan 8.240 nan 0.000 0.447 77 R N 1.185 121.795 120.500 0.183 0.000 2.774 77 R HA 0.681 5.022 4.340 0.002 0.000 0.272 77 R C -0.944 175.515 176.300 0.265 0.000 1.000 77 R CA -1.265 54.950 56.100 0.190 0.000 0.906 77 R CB 1.634 32.001 30.300 0.111 0.000 1.227 77 R HN 0.361 nan 8.270 nan 0.000 0.468 78 R N 0.716 121.329 120.500 0.189 0.000 2.698 78 R HA 0.170 4.511 4.340 0.002 0.000 0.266 78 R C 0.154 176.417 176.300 -0.061 0.000 1.026 78 R CA 0.504 56.583 56.100 -0.035 0.000 1.102 78 R CB 0.492 30.748 30.300 -0.074 0.000 0.978 78 R HN 0.721 nan 8.270 nan 0.000 0.436 79 A N 2.369 125.090 122.820 -0.164 0.000 2.483 79 A HA 0.106 4.427 4.320 0.002 0.000 0.238 79 A C 0.028 177.570 177.584 -0.069 0.000 1.070 79 A CA -0.151 51.831 52.037 -0.090 0.000 0.770 79 A CB 0.382 19.313 19.000 -0.114 0.000 1.008 79 A HN 0.709 nan 8.150 nan 0.000 0.497 80 S N 0.826 116.505 115.700 -0.034 0.000 2.572 80 S HA 0.218 4.689 4.470 0.002 0.000 0.279 80 S C 1.662 176.243 174.600 -0.032 0.000 1.341 80 S CA -0.032 58.153 58.200 -0.024 0.000 1.043 80 S CB 1.122 64.317 63.200 -0.009 0.000 0.887 80 S HN 1.050 nan 8.310 nan 0.000 0.516 81 S N 2.943 118.627 115.700 -0.027 0.000 2.315 81 S HA -0.004 4.467 4.470 0.002 0.000 0.211 81 S C 1.303 175.893 174.600 -0.017 0.000 1.029 81 S CA 0.460 58.645 58.200 -0.026 0.000 0.956 81 S CB -0.687 62.499 63.200 -0.023 0.000 0.918 81 S HN 0.560 nan 8.310 nan 0.000 0.470 88 S N 2.372 118.085 115.700 0.021 0.000 2.563 88 S HA 0.279 4.750 4.470 0.002 0.000 0.294 88 S C -0.765 173.851 174.600 0.027 0.000 1.279 88 S CA 0.348 58.558 58.200 0.017 0.000 1.069 88 S CB 0.784 63.989 63.200 0.008 0.000 0.828 88 S HN 0.888 nan 8.310 nan 0.000 0.497 89 P HA -0.051 nan 4.420 nan 0.000 0.226 89 P C 0.161 177.513 177.300 0.086 0.000 1.146 89 P CA 0.872 64.000 63.100 0.046 0.000 0.773 89 P CB 0.013 31.739 31.700 0.043 0.000 0.772 90 D N -1.066 119.378 120.400 0.073 0.000 2.340 90 D HA 0.002 4.644 4.640 0.002 0.000 0.220 90 D C 0.452 176.833 176.300 0.134 0.000 1.039 90 D CA 0.453 54.520 54.000 0.112 0.000 0.866 90 D CB -0.627 40.064 40.800 -0.180 0.000 0.913 90 D HN 0.111 nan 8.370 nan 0.000 0.523 91 T N 2.364 116.969 114.554 0.086 0.000 2.908 91 T HA 0.128 4.479 4.350 0.002 0.000 0.301 91 T C 0.665 175.404 174.700 0.066 0.000 1.019 91 T CA 0.102 62.251 62.100 0.081 0.000 1.152 91 T CB 0.970 69.870 68.868 0.053 0.000 0.966 91 T HN -0.102 nan 8.240 nan 0.000 0.540 92 R N 2.082 122.592 120.500 0.018 0.000 2.837 92 R HA 0.465 4.806 4.340 0.002 0.000 0.271 92 R C -0.334 175.777 176.300 -0.315 0.000 0.993 92 R CA -0.839 55.160 56.100 -0.168 0.000 0.931 92 R CB 1.629 31.774 30.300 -0.257 0.000 1.206 92 R HN 0.666 nan 8.270 nan 0.000 0.474 93 E N 1.024 120.970 120.200 -0.423 0.000 2.214 93 E HA 0.458 4.809 4.350 0.002 0.000 0.274 93 E C -0.961 175.285 176.600 -0.590 0.000 0.977 93 E CA -0.515 55.691 56.400 -0.324 0.000 0.827 93 E CB 1.658 31.256 29.700 -0.169 0.000 1.130 93 E HN 0.339 nan 8.360 nan 0.000 0.394 94 Y N 0.250 120.462 120.300 -0.147 0.000 2.504 94 Y HA 0.204 4.756 4.550 0.002 0.000 0.344 94 Y C -0.074 175.787 175.900 -0.066 0.000 1.023 94 Y CA -1.056 56.995 58.100 -0.081 0.000 1.020 94 Y CB 1.787 40.229 38.460 -0.030 0.000 1.282 94 Y HN 0.298 nan 8.280 nan 0.000 0.454 95 E N 2.890 123.129 120.200 0.065 0.000 2.200 95 E HA 0.328 4.679 4.350 0.002 0.000 0.283 95 E C -1.391 175.054 176.600 -0.259 0.000 1.015 95 E CA -0.672 55.636 56.400 -0.154 0.000 0.819 95 E CB 2.241 31.869 29.700 -0.121 0.000 1.081 95 E HN 0.491 nan 8.360 nan 0.000 0.397 96 L N 4.253 125.220 121.223 -0.428 0.000 2.341 96 L HA 0.426 4.767 4.340 0.002 0.000 0.278 96 L C -1.737 174.823 176.870 -0.516 0.000 1.005 96 L CA -0.585 54.084 54.840 -0.285 0.000 0.818 96 L CB 0.800 42.816 42.059 -0.072 0.000 1.259 96 L HN 0.308 nan 8.230 nan 0.000 0.418 97 Y N 3.796 124.138 120.300 0.069 0.000 2.442 97 Y HA 0.740 5.292 4.550 0.002 0.000 0.344 97 Y C -0.613 175.318 175.900 0.053 0.000 0.976 97 Y CA -1.026 57.099 58.100 0.042 0.000 1.040 97 Y CB 2.267 40.749 38.460 0.036 0.000 1.228 97 Y HN 0.313 nan 8.280 nan 0.000 0.451 98 V N 2.492 122.517 119.914 0.185 0.000 2.638 98 V HA 0.570 4.692 4.120 0.002 0.000 0.306 98 V C -0.851 175.333 176.094 0.150 0.000 1.052 98 V CA -0.952 61.458 62.300 0.183 0.000 0.885 98 V CB 2.013 33.989 31.823 0.255 0.000 0.999 98 V HN 0.818 nan 8.190 nan 0.000 0.424 99 E N 2.176 122.482 120.200 0.177 0.000 2.321 99 E HA 0.735 5.086 4.350 0.002 0.000 0.278 99 E C -0.391 176.339 176.600 0.216 0.000 0.902 99 E CA -0.098 56.400 56.400 0.164 0.000 0.758 99 E CB 2.403 32.163 29.700 0.099 0.000 1.213 99 E HN 0.992 nan 8.360 nan 0.000 0.426 100 G N 2.827 111.785 108.800 0.264 0.000 2.325 100 G HA2 0.270 4.231 3.960 0.002 0.000 0.295 100 G HA3 0.270 4.231 3.960 0.002 0.000 0.295 100 G C -3.061 171.975 174.900 0.227 0.000 1.274 100 G CA -0.859 44.394 45.100 0.254 0.000 0.857 100 G HN 0.369 nan 8.290 nan 0.000 0.499 101 P HA 0.248 nan 4.420 nan 0.000 0.268 101 P C -0.638 176.589 177.300 -0.123 0.000 1.204 101 P CA 0.129 63.115 63.100 -0.189 0.000 0.768 101 P CB 0.698 32.351 31.700 -0.079 0.000 0.842 102 D N 1.437 121.711 120.400 -0.209 0.000 2.372 102 D HA 0.346 4.987 4.640 0.002 0.000 0.243 102 D C -0.344 175.870 176.300 -0.144 0.000 1.121 102 D CA 0.489 54.413 54.000 -0.126 0.000 0.898 102 D CB 0.408 41.168 40.800 -0.066 0.000 1.202 102 D HN 0.362 nan 8.370 nan 0.000 0.428 103 S N 1.127 116.733 115.700 -0.156 0.000 2.588 103 S HA 0.219 4.691 4.470 0.002 0.000 0.269 103 S C 0.676 175.214 174.600 -0.104 0.000 1.157 103 S CA -0.857 57.298 58.200 -0.074 0.000 0.824 103 S CB 1.363 64.591 63.200 0.048 0.000 1.126 103 S HN 0.540 nan 8.310 nan 0.000 0.464 104 E N 0.853 121.031 120.200 -0.038 0.000 2.160 104 E HA -0.090 4.261 4.350 0.002 0.000 0.195 104 E C 1.501 178.058 176.600 -0.071 0.000 0.991 104 E CA 1.576 57.949 56.400 -0.044 0.000 0.810 104 E CB -0.683 29.013 29.700 -0.008 0.000 0.742 104 E HN 0.848 nan 8.360 nan 0.000 0.466 105 G N -0.116 108.675 108.800 -0.015 0.000 3.020 105 G HA2 0.042 4.004 3.960 0.002 0.000 0.217 105 G HA3 0.042 4.004 3.960 0.002 0.000 0.217 105 G C 1.321 175.853 174.900 -0.613 0.000 1.144 105 G CA -0.141 44.907 45.100 -0.087 0.000 0.760 105 G HN 0.148 nan 8.290 nan 0.000 0.548 106 I N 0.836 120.958 120.570 -0.747 0.000 2.099 106 I HA -0.202 3.969 4.170 0.002 0.000 0.239 106 I C 2.683 178.410 176.117 -0.650 0.000 1.066 106 I CA 0.839 61.557 61.300 -0.969 0.000 1.324 106 I CB -0.637 36.780 38.000 -0.971 0.000 1.037 106 I HN -0.014 nan 8.210 nan 0.000 0.401 107 V N 0.732 120.351 119.914 -0.492 0.000 2.255 107 V HA -0.295 3.826 4.120 0.002 0.000 0.247 107 V C 2.651 178.631 176.094 -0.190 0.000 1.051 107 V CA 2.198 64.358 62.300 -0.233 0.000 1.018 107 V CB -0.796 30.957 31.823 -0.116 0.000 0.641 107 V HN 0.497 nan 8.190 nan 0.000 0.445 108 E N 0.521 120.602 120.200 -0.198 0.000 2.085 108 E HA -0.251 4.100 4.350 0.002 0.000 0.194 108 E C 2.258 178.762 176.600 -0.159 0.000 0.994 108 E CA 1.814 58.131 56.400 -0.139 0.000 0.801 108 E CB -0.224 29.415 29.700 -0.101 0.000 0.743 108 E HN 0.531 nan 8.360 nan 0.000 0.453 109 A N 0.561 123.212 122.820 -0.281 0.000 1.902 109 A HA -0.125 4.196 4.320 0.002 0.000 0.217 109 A C 2.596 180.073 177.584 -0.178 0.000 1.181 109 A CA 1.654 53.539 52.037 -0.252 0.000 0.623 109 A CB -0.692 17.987 19.000 -0.535 0.000 0.818 109 A HN 0.193 nan 8.150 nan 0.000 0.443 110 V N 0.566 120.359 119.914 -0.202 0.000 2.270 110 V HA -0.227 3.894 4.120 0.002 0.000 0.245 110 V C 3.013 179.062 176.094 -0.075 0.000 1.043 110 V CA 2.456 64.691 62.300 -0.110 0.000 1.014 110 V CB -1.472 30.311 31.823 -0.068 0.000 0.645 110 V HN 0.828 nan 8.190 nan 0.000 0.447 111 T N -1.045 113.467 114.554 -0.070 0.000 2.915 111 T HA -0.092 4.259 4.350 0.002 0.000 0.269 111 T C 1.879 176.550 174.700 -0.049 0.000 1.071 111 T CA 1.357 63.429 62.100 -0.046 0.000 1.132 111 T CB -0.401 68.447 68.868 -0.034 0.000 0.878 111 T HN 0.448 nan 8.240 nan 0.000 0.479 112 A N 1.314 124.098 122.820 -0.059 0.000 1.902 112 A HA 0.058 4.380 4.320 0.002 0.000 0.217 112 A C 2.631 180.182 177.584 -0.055 0.000 1.181 112 A CA 1.585 53.593 52.037 -0.049 0.000 0.623 112 A CB -1.164 17.810 19.000 -0.043 0.000 0.818 112 A HN 0.410 nan 8.150 nan 0.000 0.443 113 V N 0.211 120.086 119.914 -0.066 0.000 2.287 113 V HA -0.300 3.822 4.120 0.002 0.000 0.248 113 V C 2.603 178.634 176.094 -0.105 0.000 1.053 113 V CA 2.163 64.412 62.300 -0.086 0.000 1.027 113 V CB -0.806 30.962 31.823 -0.091 0.000 0.646 113 V HN 0.579 nan 8.190 nan 0.000 0.447 114 L N -0.143 121.028 121.223 -0.086 0.000 2.017 114 L HA -0.151 4.190 4.340 0.002 0.000 0.208 114 L C 2.780 179.615 176.870 -0.059 0.000 1.073 114 L CA 1.638 56.431 54.840 -0.078 0.000 0.745 114 L CB -0.926 41.116 42.059 -0.028 0.000 0.894 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N 0.097 122.892 122.820 -0.042 0.000 1.883 115 A HA -0.252 4.070 4.320 0.002 0.000 0.217 115 A C 2.352 179.911 177.584 -0.041 0.000 1.186 115 A CA 1.905 53.924 52.037 -0.030 0.000 0.624 115 A CB -0.458 18.527 19.000 -0.025 0.000 0.822 115 A HN 0.310 nan 8.150 nan 0.000 0.444 116 K N -0.582 119.785 120.400 -0.054 0.000 2.097 116 K HA -0.097 4.225 4.320 0.002 0.000 0.206 116 K C 1.232 177.788 176.600 -0.074 0.000 1.049 116 K CA 1.250 57.502 56.287 -0.058 0.000 0.933 116 K CB -0.060 32.404 32.500 -0.061 0.000 0.717 116 K HN 0.235 nan 8.250 nan 0.000 0.442 117 K N -0.351 119.984 120.400 -0.109 0.000 2.458 117 K HA 0.050 4.372 4.320 0.002 0.000 0.194 117 K C 0.765 177.303 176.600 -0.103 0.000 1.024 117 K CA 0.612 56.810 56.287 -0.147 0.000 1.108 117 K CB 0.725 33.061 32.500 -0.274 0.000 0.846 117 K HN 0.386 nan 8.250 nan 0.000 0.518 118 G N 1.600 110.369 108.800 -0.052 0.000 2.179 118 G HA2 -0.318 3.644 3.960 0.002 0.000 0.257 118 G HA3 -0.318 3.644 3.960 0.002 0.000 0.257 118 G C 0.268 175.196 174.900 0.046 0.000 1.010 118 G CA 0.364 45.462 45.100 -0.003 0.000 0.736 118 G HN 0.496 nan 8.290 nan 0.000 0.513 119 A N -0.415 122.431 122.820 0.043 0.000 2.401 119 A HA 0.634 4.955 4.320 0.002 0.000 0.259 119 A C 0.362 178.015 177.584 0.114 0.000 1.103 119 A CA 0.368 52.499 52.037 0.157 0.000 0.789 119 A CB 0.403 19.502 19.000 0.166 0.000 1.035 119 A HN 0.704 nan 8.150 nan 0.000 0.491 120 N N 1.204 119.982 118.700 0.130 0.000 2.473 120 N HA 0.487 5.229 4.740 0.002 0.000 0.291 120 N C -0.797 174.762 175.510 0.081 0.000 1.083 120 N CA -0.365 52.734 53.050 0.081 0.000 0.951 120 N CB 0.613 39.138 38.487 0.063 0.000 1.164 120 N HN 0.528 nan 8.380 nan 0.000 0.480 121 I N 3.456 124.057 120.570 0.052 0.000 2.325 121 I HA 0.116 4.287 4.170 0.002 0.000 0.291 121 I C 0.785 176.917 176.117 0.025 0.000 1.019 121 I CA -0.496 60.828 61.300 0.040 0.000 1.302 121 I CB 1.320 39.336 38.000 0.026 0.000 1.401 121 I HN 0.435 nan 8.210 nan 0.000 0.485 122 V N 4.927 124.853 119.914 0.020 0.000 2.795 122 V HA 0.113 4.234 4.120 0.002 0.000 0.243 122 V C 0.533 176.624 176.094 -0.005 0.000 1.069 122 V CA 0.932 63.236 62.300 0.007 0.000 1.089 122 V CB -0.329 31.496 31.823 0.003 0.000 0.756 122 V HN 0.737 nan 8.190 nan 0.000 0.471 123 E N -0.130 120.064 120.200 -0.009 0.000 2.356 123 E HA 0.699 5.051 4.350 0.002 0.000 0.275 123 E C -1.629 174.959 176.600 -0.020 0.000 0.904 123 E CA -0.655 55.734 56.400 -0.018 0.000 0.757 123 E CB 3.043 32.729 29.700 -0.023 0.000 1.232 123 E HN 0.081 nan 8.360 nan 0.000 0.442 124 L N 1.455 122.665 121.223 -0.022 0.000 2.565 124 L HA 0.395 4.736 4.340 0.002 0.000 0.261 124 L C -1.922 174.934 176.870 -0.024 0.000 0.932 124 L CA -0.100 54.728 54.840 -0.020 0.000 0.878 124 L CB 1.838 43.893 42.059 -0.008 0.000 1.333 124 L HN 0.682 nan 8.230 nan 0.000 0.409 125 E N 1.882 122.064 120.200 -0.031 0.000 2.314 125 E HA 0.752 5.104 4.350 0.002 0.000 0.272 125 E C -1.387 175.173 176.600 -0.067 0.000 0.884 125 E CA -0.794 55.583 56.400 -0.038 0.000 0.753 125 E CB 2.234 31.913 29.700 -0.037 0.000 1.213 125 E HN 0.570 nan 8.360 nan 0.000 0.432 126 T N -0.244 114.270 114.554 -0.068 0.000 2.907 126 T HA 0.642 4.993 4.350 0.002 0.000 0.292 126 T C -0.673 173.952 174.700 -0.124 0.000 1.043 126 T CA -0.813 61.198 62.100 -0.150 0.000 1.003 126 T CB 1.856 70.712 68.868 -0.021 0.000 1.084 126 T HN 0.706 nan 8.240 nan 0.000 0.483 127 E N 0.123 120.196 120.200 -0.212 0.000 2.413 127 E HA 0.654 5.005 4.350 0.002 0.000 0.277 127 E C -1.322 175.221 176.600 -0.095 0.000 0.958 127 E CA -1.235 55.100 56.400 -0.109 0.000 0.779 127 E CB 1.940 31.585 29.700 -0.091 0.000 1.278 127 E HN 0.783 nan 8.360 nan 0.000 0.456 128 T N -0.135 114.416 114.554 -0.006 0.000 2.861 128 T HA 0.643 4.994 4.350 0.002 0.000 0.287 128 T C -0.475 174.230 174.700 0.008 0.000 1.003 128 T CA -0.912 61.207 62.100 0.031 0.000 0.977 128 T CB 0.701 69.612 68.868 0.071 0.000 0.996 128 T HN 0.422 nan 8.240 nan 0.000 0.448 129 L N 3.000 124.231 121.223 0.013 0.000 2.427 129 L HA 0.447 4.788 4.340 0.002 0.000 0.264 129 L C -2.704 174.174 176.870 0.014 0.000 0.989 129 L CA -2.158 52.687 54.840 0.010 0.000 0.865 129 L CB 1.795 43.862 42.059 0.013 0.000 1.209 129 L HN 0.410 nan 8.230 nan 0.000 0.430 130 P HA 0.117 nan 4.420 nan 0.000 0.268 130 P C -0.070 177.196 177.300 -0.057 0.000 1.204 130 P CA -0.110 62.977 63.100 -0.021 0.000 0.768 130 P CB 0.831 32.515 31.700 -0.026 0.000 0.842 131 A N 5.818 128.572 122.820 -0.110 0.000 2.429 131 A HA 0.231 4.552 4.320 0.002 0.000 0.242 131 A C -1.079 176.263 177.584 -0.403 0.000 1.088 131 A CA -0.612 51.189 52.037 -0.394 0.000 0.784 131 A CB -1.177 17.254 19.000 -0.948 0.000 1.038 131 A HN 0.442 nan 8.150 nan 0.000 0.501 132 P HA 0.004 nan 4.420 nan 0.000 0.222 132 P C -0.099 177.159 177.300 -0.071 0.000 1.147 132 P CA 1.038 64.043 63.100 -0.158 0.000 0.790 132 P CB -0.148 31.533 31.700 -0.032 0.000 0.780 133 F N -1.895 118.085 119.950 0.049 0.000 2.557 133 F HA 0.799 5.327 4.527 0.002 0.000 0.336 133 F C 0.256 176.097 175.800 0.070 0.000 1.058 133 F CA -2.648 55.380 58.000 0.046 0.000 0.988 133 F CB 0.023 39.042 39.000 0.032 0.000 1.275 133 F HN -0.261 nan 8.300 nan 0.000 0.488 134 A N 0.304 123.318 122.820 0.323 0.000 2.445 134 A HA 0.483 4.804 4.320 0.002 0.000 0.242 134 A C 1.169 178.933 177.584 0.301 0.000 1.075 134 A CA 0.226 52.396 52.037 0.221 0.000 0.777 134 A CB -0.814 18.277 19.000 0.151 0.000 1.013 134 A HN 2.263 nan 8.150 nan 0.000 0.493 135 G N -0.874 108.048 108.800 0.203 0.000 2.141 135 G HA2 -0.157 3.804 3.960 0.002 0.000 0.242 135 G HA3 -0.157 3.804 3.960 0.002 0.000 0.242 135 G C -0.193 174.879 174.900 0.287 0.000 0.982 135 G CA 0.492 45.716 45.100 0.206 0.000 0.662 135 G HN 1.617 nan 8.290 nan 0.000 0.527 136 F N 0.980 120.987 119.950 0.094 0.000 2.588 136 F HA 0.614 5.142 4.527 0.003 0.000 0.318 136 F C -0.585 175.202 175.800 -0.023 0.000 1.155 136 F CA -0.345 57.694 58.000 0.065 0.000 0.967 136 F CB 2.037 41.133 39.000 0.159 0.000 1.236 136 F HN 0.014 nan 8.300 nan 0.000 0.455 137 T N 6.863 121.118 114.554 -0.499 0.000 2.879 137 T HA 0.422 4.773 4.350 0.002 0.000 0.290 137 T C -1.289 173.151 174.700 -0.434 0.000 0.993 137 T CA -0.448 61.490 62.100 -0.269 0.000 0.975 137 T CB 1.465 70.245 68.868 -0.145 0.000 0.981 137 T HN 0.537 nan 8.240 nan 0.000 0.439 138 L N 4.204 125.395 121.223 -0.052 0.000 2.349 138 L HA 0.692 5.034 4.340 0.002 0.000 0.275 138 L C -0.925 176.003 176.870 0.097 0.000 1.115 138 L CA -0.451 54.447 54.840 0.097 0.000 0.820 138 L CB 0.298 42.513 42.059 0.260 0.000 1.135 138 L HN 0.630 nan 8.230 nan 0.000 0.445 139 F N 5.394 125.326 119.950 -0.029 0.000 2.458 139 F HA 0.672 5.200 4.527 0.002 0.000 0.336 139 F C -0.218 175.593 175.800 0.018 0.000 1.114 139 F CA -0.393 57.594 58.000 -0.021 0.000 0.987 139 F CB 0.787 39.761 39.000 -0.044 0.000 1.130 139 F HN 0.512 nan 8.300 nan 0.000 0.458 143 S N 0.045 115.640 115.700 -0.175 0.000 2.550 143 S HA 0.776 5.247 4.470 0.002 0.000 0.270 143 S C -0.820 173.700 174.600 -0.132 0.000 1.145 143 S CA -0.784 57.350 58.200 -0.109 0.000 0.852 143 S CB 1.914 65.077 63.200 -0.061 0.000 1.119 143 S HN 0.819 nan 8.310 nan 0.000 0.465 144 R N 2.426 122.888 120.500 -0.062 0.000 2.387 144 R HA 0.718 5.060 4.340 0.002 0.000 0.314 144 R C -0.874 175.436 176.300 0.017 0.000 0.958 144 R CA -0.533 55.547 56.100 -0.034 0.000 0.846 144 R CB 1.141 31.422 30.300 -0.032 0.000 1.147 144 R HN 0.568 nan 8.270 nan 0.000 0.447 145 V N 0.417 120.374 119.914 0.070 0.000 3.001 145 V HA 0.984 5.105 4.120 0.002 0.000 0.314 145 V C -1.008 175.175 176.094 0.150 0.000 1.099 145 V CA -0.924 61.455 62.300 0.133 0.000 0.989 145 V CB 1.907 33.854 31.823 0.208 0.000 1.040 145 V HN 0.851 nan 8.190 nan 0.000 0.434 146 A N 3.285 126.201 122.820 0.160 0.000 2.374 146 A HA 1.033 5.354 4.320 0.002 0.000 0.305 146 A C -1.001 176.709 177.584 0.211 0.000 1.053 146 A CA -0.499 51.595 52.037 0.094 0.000 0.726 146 A CB 1.256 20.287 19.000 0.051 0.000 1.229 146 A HN 2.078 nan 8.150 nan 0.000 0.431 147 F N -0.236 119.844 119.950 0.216 0.000 2.741 147 F HA 0.755 5.283 4.527 0.002 0.000 0.311 147 F C -3.405 172.499 175.800 0.174 0.000 1.149 147 F CA -2.886 55.192 58.000 0.131 0.000 0.930 147 F CB 0.688 39.717 39.000 0.048 0.000 1.312 147 F HN 0.233 nan 8.300 nan 0.000 0.450 148 P HA 0.082 nan 4.420 nan 0.000 0.263 148 P C 0.720 178.167 177.300 0.246 0.000 1.195 148 P CA 0.036 63.224 63.100 0.146 0.000 0.762 148 P CB 0.014 31.724 31.700 0.015 0.000 0.799 149 F N 5.178 125.278 119.950 0.251 0.000 2.192 149 F HA -0.053 4.476 4.527 0.002 0.000 0.301 149 F C -1.093 174.889 175.800 0.303 0.000 1.079 149 F CA 0.932 59.116 58.000 0.306 0.000 1.303 149 F CB -2.997 36.106 39.000 0.171 0.000 1.024 149 F HN 0.258 nan 8.300 nan 0.000 0.494 150 P HA -0.122 nan 4.420 nan 0.000 0.223 150 P C 1.497 178.876 177.300 0.131 0.000 1.144 150 P CA 1.270 64.379 63.100 0.016 0.000 0.783 150 P CB -0.177 31.410 31.700 -0.187 0.000 0.771 151 L N -3.178 118.138 121.223 0.155 0.000 2.599 151 L HA -0.042 4.299 4.340 0.002 0.000 0.230 151 L C 2.194 179.093 176.870 0.047 0.000 1.141 151 L CA 0.284 55.153 54.840 0.049 0.000 0.877 151 L CB -0.787 41.226 42.059 -0.077 0.000 1.009 151 L HN -0.020 nan 8.230 nan 0.000 0.447 152 Y N 1.832 122.245 120.300 0.188 0.000 2.081 152 Y HA -0.391 4.160 4.550 0.002 0.000 0.280 152 Y C 2.808 178.721 175.900 0.022 0.000 1.163 152 Y CA 2.307 60.506 58.100 0.166 0.000 1.135 152 Y CB -0.132 38.486 38.460 0.264 0.000 0.970 152 Y HN 0.153 nan 8.280 nan 0.000 0.498 153 Q N 0.891 120.715 119.800 0.041 0.000 2.084 153 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 153 Q C 2.167 178.074 176.000 -0.155 0.000 0.978 153 Q CA 2.391 58.144 55.803 -0.085 0.000 0.844 153 Q CB -0.572 28.202 28.738 0.061 0.000 0.898 153 Q HN 0.794 nan 8.270 nan 0.000 0.426 154 E N -1.146 118.981 120.200 -0.122 0.000 2.150 154 E HA -0.112 4.239 4.350 0.002 0.000 0.193 154 E C 1.810 178.283 176.600 -0.212 0.000 0.985 154 E CA 1.304 57.620 56.400 -0.140 0.000 0.814 154 E CB -0.283 29.352 29.700 -0.109 0.000 0.752 154 E HN 0.207 nan 8.360 nan 0.000 0.466 155 V N 1.610 121.331 119.914 -0.321 0.000 2.295 155 V HA -0.250 3.871 4.120 0.002 0.000 0.246 155 V C 2.547 178.452 176.094 -0.314 0.000 1.049 155 V CA 1.571 63.633 62.300 -0.397 0.000 1.024 155 V CB -0.322 31.097 31.823 -0.672 0.000 0.648 155 V HN 0.198 nan 8.190 nan 0.000 0.447 156 V N -0.138 119.547 119.914 -0.381 0.000 2.332 156 V HA -0.300 3.821 4.120 0.002 0.000 0.248 156 V C 2.587 178.575 176.094 -0.176 0.000 1.055 156 V CA 2.725 64.835 62.300 -0.316 0.000 1.038 156 V CB -0.950 30.599 31.823 -0.456 0.000 0.651 156 V HN 0.625 nan 8.190 nan 0.000 0.450 157 T N 0.158 114.618 114.554 -0.156 0.000 2.746 157 T HA -0.148 4.203 4.350 0.002 0.000 0.267 157 T C 2.035 176.687 174.700 -0.080 0.000 1.039 157 T CA 1.589 63.633 62.100 -0.094 0.000 1.142 157 T CB -0.410 68.412 68.868 -0.077 0.000 0.866 157 T HN 0.579 nan 8.240 nan 0.000 0.444 158 A N 1.127 123.886 122.820 -0.102 0.000 1.933 158 A HA 0.037 4.358 4.320 0.002 0.000 0.218 158 A C 2.252 179.798 177.584 -0.062 0.000 1.175 158 A CA 1.138 53.126 52.037 -0.082 0.000 0.628 158 A CB -0.785 18.151 19.000 -0.107 0.000 0.814 158 A HN 0.487 nan 8.150 nan 0.000 0.444 159 L N 0.442 121.617 121.223 -0.080 0.000 2.201 159 L HA -0.142 4.199 4.340 0.002 0.000 0.212 159 L C 2.945 179.809 176.870 -0.011 0.000 1.105 159 L CA 1.297 56.109 54.840 -0.047 0.000 0.775 159 L CB -0.396 41.628 42.059 -0.059 0.000 0.913 159 L HN 0.632 nan 8.230 nan 0.000 0.440 160 S N -0.053 115.634 115.700 -0.021 0.000 2.383 160 S HA -0.178 4.294 4.470 0.002 0.000 0.227 160 S C 2.074 176.685 174.600 0.018 0.000 1.026 160 S CA 0.593 58.794 58.200 0.002 0.000 0.981 160 S CB -0.263 62.931 63.200 -0.011 0.000 0.818 160 S HN 0.364 nan 8.310 nan 0.000 0.472 161 R N 0.640 121.146 120.500 0.011 0.000 2.091 161 R HA -0.023 4.319 4.340 0.002 0.000 0.238 161 R C 2.358 178.702 176.300 0.072 0.000 1.136 161 R CA 1.575 57.691 56.100 0.026 0.000 0.959 161 R CB -0.942 29.366 30.300 0.015 0.000 0.856 161 R HN 0.374 nan 8.270 nan 0.000 0.437 162 V N 1.391 121.359 119.914 0.091 0.000 2.287 162 V HA -0.253 3.868 4.120 0.002 0.000 0.248 162 V C 2.099 178.316 176.094 0.204 0.000 1.053 162 V CA 1.850 64.259 62.300 0.182 0.000 1.027 162 V CB -0.514 31.353 31.823 0.073 0.000 0.646 162 V HN 0.360 nan 8.190 nan 0.000 0.447 163 E N -0.301 119.969 120.200 0.116 0.000 2.070 163 E HA -0.250 4.101 4.350 0.002 0.000 0.197 163 E C 2.354 179.014 176.600 0.100 0.000 1.004 163 E CA 1.527 57.992 56.400 0.108 0.000 0.805 163 E CB -0.123 29.620 29.700 0.073 0.000 0.744 163 E HN 0.599 nan 8.360 nan 0.000 0.451 164 E N 0.482 120.723 120.200 0.068 0.000 2.046 164 E HA -0.180 4.172 4.350 0.002 0.000 0.190 164 E C 1.978 178.577 176.600 -0.001 0.000 0.982 164 E CA 0.763 57.182 56.400 0.031 0.000 0.800 164 E CB -0.211 29.497 29.700 0.013 0.000 0.756 164 E HN 0.341 nan 8.360 nan 0.000 0.449 165 E N -0.611 119.583 120.200 -0.011 0.000 2.106 165 E HA -0.122 4.230 4.350 0.002 0.000 0.192 165 E C 1.152 177.523 176.600 -0.381 0.000 0.984 165 E CA 0.727 57.012 56.400 -0.191 0.000 0.806 165 E CB 0.055 29.625 29.700 -0.217 0.000 0.750 165 E HN 0.144 nan 8.360 nan 0.000 0.458 166 F N -0.946 118.993 119.950 -0.018 0.000 2.678 166 F HA 0.315 4.843 4.527 0.002 0.000 0.305 166 F C 1.240 177.038 175.800 -0.003 0.000 1.090 166 F CA 0.415 58.399 58.000 -0.027 0.000 1.272 166 F CB 1.320 40.288 39.000 -0.053 0.000 1.060 166 F HN 0.095 nan 8.300 nan 0.000 0.576 167 G N 1.851 110.730 108.800 0.132 0.000 2.273 167 G HA2 -0.199 3.763 3.960 0.002 0.000 0.280 167 G HA3 -0.199 3.763 3.960 0.002 0.000 0.280 167 G C -0.032 174.955 174.900 0.145 0.000 1.047 167 G CA 0.287 45.455 45.100 0.114 0.000 0.869 167 G HN 0.450 nan 8.290 nan 0.000 0.502 168 V N -3.602 116.406 119.914 0.157 0.000 2.850 168 V HA 0.822 4.943 4.120 0.002 0.000 0.315 168 V C -0.113 176.060 176.094 0.132 0.000 1.064 168 V CA -1.555 60.840 62.300 0.158 0.000 0.979 168 V CB 2.205 34.128 31.823 0.167 0.000 1.039 168 V HN 0.102 nan 8.190 nan 0.000 0.452 169 D N 2.403 122.883 120.400 0.133 0.000 2.233 169 D HA 0.607 5.249 4.640 0.002 0.000 0.240 169 D C -0.698 175.677 176.300 0.125 0.000 1.074 169 D CA 0.110 54.178 54.000 0.113 0.000 0.838 169 D CB 2.283 43.143 40.800 0.100 0.000 1.124 169 D HN 0.538 nan 8.370 nan 0.000 0.475 170 I N 2.022 122.659 120.570 0.112 0.000 2.465 170 I HA 0.217 4.388 4.170 0.002 0.000 0.291 170 I C -0.467 175.728 176.117 0.130 0.000 1.014 170 I CA -0.767 60.605 61.300 0.121 0.000 1.093 170 I CB 2.120 40.172 38.000 0.087 0.000 1.267 170 I HN 0.024 nan 8.210 nan 0.000 0.431 171 D N 6.168 126.681 120.400 0.188 0.000 2.498 171 D HA 0.570 5.211 4.640 0.002 0.000 0.247 171 D C -1.165 175.278 176.300 0.238 0.000 1.070 171 D CA -0.347 53.788 54.000 0.224 0.000 0.842 171 D CB 3.219 44.191 40.800 0.288 0.000 1.361 171 D HN 0.151 nan 8.370 nan 0.000 0.484 172 L N 1.944 123.309 121.223 0.238 0.000 2.406 172 L HA 0.318 4.660 4.340 0.002 0.000 0.270 172 L C -1.227 175.900 176.870 0.427 0.000 0.982 172 L CA -0.241 54.767 54.840 0.281 0.000 0.843 172 L CB 1.396 43.576 42.059 0.202 0.000 1.225 172 L HN 0.141 nan 8.230 nan 0.000 0.412 173 E N 3.865 124.294 120.200 0.383 0.000 2.224 173 E HA 0.233 4.585 4.350 0.002 0.000 0.265 173 E C -1.075 175.667 176.600 0.238 0.000 0.878 173 E CA -0.563 56.023 56.400 0.310 0.000 0.759 173 E CB 2.379 32.223 29.700 0.241 0.000 1.164 173 E HN 0.606 nan 8.360 nan 0.000 0.414 174 E N 2.038 122.305 120.200 0.111 0.000 2.414 174 E HA 0.084 4.436 4.350 0.002 0.000 0.263 174 E C -0.496 175.956 176.600 -0.245 0.000 1.000 174 E CA -0.233 55.984 56.400 -0.306 0.000 0.914 174 E CB 0.823 30.267 29.700 -0.427 0.000 0.948 174 E HN 0.108 nan 8.360 nan 0.000 0.444 175 V N 5.256 124.971 119.914 -0.332 0.000 2.530 175 V HA 0.124 4.245 4.120 0.002 0.000 0.282 175 V C 0.424 176.395 176.094 -0.205 0.000 1.048 175 V CA -0.243 61.937 62.300 -0.200 0.000 0.997 175 V CB 1.217 32.933 31.823 -0.179 0.000 0.987 175 V HN 0.488 nan 8.190 nan 0.000 0.477 176 V N 0.000 119.833 119.914 -0.135 0.000 2.409 176 V HA 0.000 4.121 4.120 0.002 0.000 0.244 176 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 176 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556