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 1nvq_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPFVEDWDLV QTLGEGAYGE VQLAVNRVTE EAVAVKIVDM KXXXXXXXNI DATA SEQUENCE KKEICINKML NHENVVKFYG HRREGNIQYL FLEYCSGGEL FDRIEPDIGM DATA SEQUENCE PEPDAQRFFH QLMAGVVYLH GIGITHRDIK PENLLLDERD NLKISDFGLA DATA SEQUENCE TVFRYNNRER LLNKMCGTLP YVAPELLKRR EFHAEPVDVW SCGIVLTAML DATA SEQUENCE AGELPWDQPS DSCQEYSDWK EKKTYLNPWK KIDSAPLALL HKILVENPSA DATA SEQUENCE RITIPDIKKD RWYNKPLKKG A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.974 176.094 -0.201 0.000 1.182 3 V CA 0.000 62.216 62.300 -0.140 0.000 1.235 3 V CB 0.000 31.762 31.823 -0.101 0.000 1.184 4 P HA 0.479 nan 4.420 nan 0.000 0.272 4 P C 0.649 177.626 177.300 -0.538 0.000 1.223 4 P CA 0.281 63.034 63.100 -0.578 0.000 0.784 4 P CB 0.536 31.664 31.700 -0.953 0.000 0.923 5 F N -2.392 117.512 119.950 -0.075 0.000 2.590 5 F HA -0.299 4.269 4.527 0.069 0.000 0.471 5 F C 1.798 177.505 175.800 -0.154 0.000 0.551 5 F CA 0.501 58.442 58.000 -0.099 0.000 1.228 5 F CB -2.079 36.864 39.000 -0.094 0.000 1.862 5 F HN 0.162 nan 8.300 nan 0.000 0.271 6 V N -1.742 118.159 119.914 -0.022 0.000 2.982 6 V HA -0.166 3.996 4.120 0.069 0.000 0.265 6 V C 1.308 177.290 176.094 -0.186 0.000 1.122 6 V CA 2.347 64.569 62.300 -0.129 0.000 1.143 6 V CB -0.419 31.337 31.823 -0.112 0.000 0.726 6 V HN 0.563 nan 8.190 nan 0.000 0.507 7 E N 0.171 120.320 120.200 -0.085 0.000 2.476 7 E HA 0.136 4.528 4.350 0.069 0.000 0.196 7 E C -0.349 176.269 176.600 0.030 0.000 1.029 7 E CA -0.188 56.213 56.400 0.001 0.000 0.896 7 E CB 0.233 29.958 29.700 0.041 0.000 1.012 7 E HN 0.666 nan 8.360 nan 0.000 0.475 8 D N 0.094 120.416 120.400 -0.130 0.000 2.198 8 D HA 0.191 4.872 4.640 0.069 0.000 0.245 8 D C -0.780 175.356 176.300 -0.273 0.000 1.079 8 D CA -0.070 53.894 54.000 -0.060 0.000 0.854 8 D CB 0.782 41.561 40.800 -0.036 0.000 1.148 8 D HN -0.025 nan 8.370 nan 0.000 0.456 9 W N 1.221 122.545 121.300 0.041 0.000 2.739 9 W HA 0.255 4.958 4.660 0.071 0.000 0.331 9 W C -0.271 176.261 176.519 0.021 0.000 1.049 9 W CA -0.766 56.609 57.345 0.050 0.000 1.234 9 W CB 1.356 30.889 29.460 0.122 0.000 1.404 9 W HN 0.024 nan 8.180 nan 0.000 0.477 10 D N 3.039 123.551 120.400 0.188 0.000 2.198 10 D HA 0.314 4.996 4.640 0.069 0.000 0.245 10 D C -0.397 175.971 176.300 0.114 0.000 1.079 10 D CA -0.384 53.680 54.000 0.107 0.000 0.854 10 D CB 1.817 42.640 40.800 0.040 0.000 1.148 10 D HN 0.224 nan 8.370 nan 0.000 0.456 11 L N 2.656 123.928 121.223 0.082 0.000 2.312 11 L HA 0.104 4.486 4.340 0.069 0.000 0.287 11 L C 1.588 178.475 176.870 0.029 0.000 1.091 11 L CA -0.509 54.363 54.840 0.052 0.000 0.846 11 L CB 0.915 43.002 42.059 0.047 0.000 1.219 11 L HN 0.294 nan 8.230 nan 0.000 0.439 12 V N 0.370 120.293 119.914 0.016 0.000 3.590 12 V HA 0.199 4.360 4.120 0.069 0.000 0.265 12 V C 0.364 176.458 176.094 0.001 0.000 1.239 12 V CA 0.282 62.587 62.300 0.007 0.000 1.117 12 V CB 0.093 31.919 31.823 0.005 0.000 0.818 12 V HN 0.901 nan 8.190 nan 0.000 0.451 13 Q N -0.371 119.424 119.800 -0.007 0.000 2.503 13 Q HA 0.346 4.727 4.340 0.069 0.000 0.268 13 Q C -1.471 174.529 176.000 -0.001 0.000 0.982 13 Q CA -0.397 55.405 55.803 -0.001 0.000 0.907 13 Q CB 2.138 30.877 28.738 0.002 0.000 1.467 13 Q HN 0.346 nan 8.270 nan 0.000 0.394 14 T N 4.543 119.103 114.554 0.010 0.000 2.729 14 T HA 0.285 4.677 4.350 0.069 0.000 0.296 14 T C 1.097 175.817 174.700 0.033 0.000 0.928 14 T CA -0.148 61.961 62.100 0.013 0.000 1.045 14 T CB 0.373 69.245 68.868 0.007 0.000 0.902 14 T HN 0.516 nan 8.240 nan 0.000 0.500 15 L N 2.215 123.465 121.223 0.046 0.000 2.127 15 L HA 0.335 4.717 4.340 0.069 0.000 0.203 15 L C 1.428 178.344 176.870 0.077 0.000 1.080 15 L CA 0.310 55.197 54.840 0.079 0.000 0.768 15 L CB -0.053 42.073 42.059 0.111 0.000 0.924 15 L HN 0.722 nan 8.230 nan 0.000 0.444 16 G N -0.825 108.021 108.800 0.077 0.000 2.720 16 G HA2 0.549 4.550 3.960 0.069 0.000 0.295 16 G HA3 0.549 4.550 3.960 0.069 0.000 0.295 16 G C -1.388 173.565 174.900 0.088 0.000 1.437 16 G CA -0.446 44.711 45.100 0.094 0.000 0.886 16 G HN -0.020 nan 8.290 nan 0.000 0.509 17 E N -1.058 119.178 120.200 0.059 0.000 2.469 17 E HA 0.810 5.201 4.350 0.069 0.000 0.237 17 E C 0.001 176.513 176.600 -0.147 0.000 0.840 17 E CA -0.572 55.767 56.400 -0.101 0.000 0.894 17 E CB 2.526 32.166 29.700 -0.100 0.000 1.681 17 E HN 1.535 nan 8.360 nan 0.000 0.401 18 G N -0.419 108.179 108.800 -0.337 0.000 2.406 18 G HA2 0.238 4.240 3.960 0.069 0.000 0.680 18 G HA3 0.238 4.240 3.960 0.069 0.000 0.680 18 G C -0.967 173.672 174.900 -0.435 0.000 1.338 18 G CA -0.572 44.400 45.100 -0.212 0.000 0.941 18 G HN 0.616 nan 8.290 nan 0.000 0.633 19 A N 0.916 123.684 122.820 -0.087 0.000 2.729 19 A HA 0.522 4.884 4.320 0.069 0.000 0.291 19 A C 0.539 178.170 177.584 0.078 0.000 1.574 19 A CA 1.934 53.944 52.037 -0.045 0.000 1.194 19 A CB -1.354 17.659 19.000 0.022 0.000 1.047 19 A HN 2.315 nan 8.150 nan 0.000 0.578 20 Y N -1.606 118.674 120.300 -0.034 0.000 3.168 20 Y HA 0.343 4.934 4.550 0.068 0.000 0.356 20 Y C 0.404 176.277 175.900 -0.045 0.000 0.941 20 Y CA -0.053 58.024 58.100 -0.038 0.000 0.936 20 Y CB -0.748 37.690 38.460 -0.037 0.000 1.343 20 Y HN 1.742 nan 8.280 nan 0.000 0.489 21 G N 1.491 109.917 108.800 -0.623 0.000 2.250 21 G HA2 0.326 4.328 3.960 0.069 0.000 0.189 21 G HA3 0.326 4.328 3.960 0.069 0.000 0.189 21 G C -1.219 173.349 174.900 -0.553 0.000 1.298 21 G CA -0.049 44.813 45.100 -0.396 0.000 1.246 21 G HN 0.958 nan 8.290 nan 0.000 0.513 22 E N -1.935 118.134 120.200 -0.219 0.000 2.423 22 E HA 0.636 5.028 4.350 0.069 0.000 0.280 22 E C -1.710 174.915 176.600 0.042 0.000 1.030 22 E CA -1.109 55.227 56.400 -0.106 0.000 0.812 22 E CB 2.281 31.916 29.700 -0.109 0.000 1.313 22 E HN 0.822 nan 8.360 nan 0.000 0.456 23 V N 1.797 121.754 119.914 0.072 0.000 2.444 23 V HA 0.326 4.488 4.120 0.069 0.000 0.294 23 V C -0.619 175.492 176.094 0.029 0.000 1.022 23 V CA -0.739 61.601 62.300 0.067 0.000 0.850 23 V CB 1.332 33.220 31.823 0.109 0.000 0.992 23 V HN 0.556 nan 8.190 nan 0.000 0.426 24 Q N 2.894 122.691 119.800 -0.005 0.000 2.306 24 Q HA 0.549 4.931 4.340 0.069 0.000 0.265 24 Q C -0.803 175.163 176.000 -0.057 0.000 1.022 24 Q CA -0.977 54.814 55.803 -0.020 0.000 0.853 24 Q CB 3.026 31.754 28.738 -0.017 0.000 1.327 24 Q HN 0.654 nan 8.270 nan 0.000 0.449 25 L N 1.420 122.592 121.223 -0.086 0.000 2.290 25 L HA 0.577 4.959 4.340 0.069 0.000 0.284 25 L C -1.006 175.803 176.870 -0.102 0.000 1.078 25 L CA 0.076 54.794 54.840 -0.204 0.000 0.815 25 L CB 0.658 42.551 42.059 -0.277 0.000 1.162 25 L HN 0.650 nan 8.230 nan 0.000 0.435 26 A N 5.131 127.915 122.820 -0.060 0.000 2.342 26 A HA 0.804 5.166 4.320 0.069 0.000 0.323 26 A C -1.231 176.513 177.584 0.266 0.000 1.125 26 A CA -0.591 51.518 52.037 0.119 0.000 0.785 26 A CB 1.568 20.648 19.000 0.134 0.000 1.221 26 A HN 0.544 nan 8.150 nan 0.000 0.463 27 V N 3.184 123.266 119.914 0.280 0.000 2.487 27 V HA 0.283 4.444 4.120 0.069 0.000 0.298 27 V C 0.222 176.370 176.094 0.090 0.000 1.028 27 V CA -1.075 61.349 62.300 0.205 0.000 0.860 27 V CB 1.694 33.559 31.823 0.069 0.000 0.991 27 V HN 0.954 nan 8.190 nan 0.000 0.427 28 N N 3.668 122.249 118.700 -0.197 0.000 2.468 28 N HA 0.041 4.822 4.740 0.069 0.000 0.265 28 N C 1.330 176.611 175.510 -0.382 0.000 1.199 28 N CA 0.059 52.646 53.050 -0.772 0.000 0.928 28 N CB 0.909 38.764 38.487 -1.053 0.000 1.059 28 N HN 0.734 nan 8.380 nan 0.000 0.467 29 R N 3.126 123.415 120.500 -0.352 0.000 2.117 29 R HA -0.132 4.250 4.340 0.069 0.000 0.243 29 R C 1.103 177.309 176.300 -0.155 0.000 1.143 29 R CA 1.712 57.692 56.100 -0.200 0.000 0.968 29 R CB 0.126 30.319 30.300 -0.179 0.000 0.863 29 R HN 0.498 nan 8.270 nan 0.000 0.444 30 V N -0.475 119.334 119.914 -0.175 0.000 2.403 30 V HA -0.118 4.044 4.120 0.069 0.000 0.239 30 V C 2.357 178.385 176.094 -0.111 0.000 1.041 30 V CA 1.879 64.119 62.300 -0.100 0.000 1.051 30 V CB 0.021 31.804 31.823 -0.067 0.000 0.704 30 V HN 0.638 nan 8.190 nan 0.000 0.472 31 T N -2.655 111.802 114.554 -0.162 0.000 3.023 31 T HA -0.047 4.344 4.350 0.069 0.000 0.266 31 T C 0.909 175.554 174.700 -0.091 0.000 1.093 31 T CA 1.023 63.051 62.100 -0.119 0.000 1.129 31 T CB -0.187 68.603 68.868 -0.129 0.000 0.899 31 T HN 0.609 nan 8.240 nan 0.000 0.491 32 E N 0.448 120.575 120.200 -0.121 0.000 3.496 32 E HA -0.195 4.197 4.350 0.069 0.000 0.300 32 E C 0.031 176.630 176.600 -0.001 0.000 0.877 32 E CA 0.691 57.056 56.400 -0.059 0.000 1.050 32 E CB -1.606 28.079 29.700 -0.025 0.000 1.532 32 E HN 0.897 nan 8.360 nan 0.000 0.447 33 E N 0.714 120.906 120.200 -0.012 0.000 2.384 33 E HA 0.316 4.708 4.350 0.069 0.000 0.266 33 E C -0.315 176.438 176.600 0.256 0.000 1.012 33 E CA 0.457 56.923 56.400 0.110 0.000 0.901 33 E CB 0.643 30.414 29.700 0.119 0.000 0.967 33 E HN 0.257 nan 8.360 nan 0.000 0.435 34 A N 3.955 126.932 122.820 0.261 0.000 2.305 34 A HA 0.559 4.921 4.320 0.069 0.000 0.322 34 A C -0.584 177.183 177.584 0.305 0.000 1.187 34 A CA -0.434 51.755 52.037 0.253 0.000 0.825 34 A CB 1.005 20.123 19.000 0.196 0.000 1.164 34 A HN 0.598 nan 8.150 nan 0.000 0.498 35 V N -1.241 118.799 119.914 0.210 0.000 3.087 35 V HA 0.923 5.085 4.120 0.069 0.000 0.306 35 V C -0.105 176.017 176.094 0.046 0.000 1.187 35 V CA -0.522 61.901 62.300 0.206 0.000 0.999 35 V CB 1.241 33.124 31.823 0.099 0.000 1.049 35 V HN 1.753 nan 8.190 nan 0.000 0.431 36 A N 2.201 125.093 122.820 0.120 0.000 2.301 36 A HA 0.855 5.216 4.320 0.069 0.000 0.312 36 A C -0.477 177.073 177.584 -0.057 0.000 1.182 36 A CA -0.629 51.434 52.037 0.042 0.000 0.826 36 A CB 1.255 20.355 19.000 0.166 0.000 1.134 36 A HN 1.521 nan 8.150 nan 0.000 0.501 37 V N 3.332 123.167 119.914 -0.133 0.000 2.407 37 V HA 0.309 4.470 4.120 0.069 0.000 0.291 37 V C 0.142 176.166 176.094 -0.116 0.000 1.018 37 V CA -0.678 61.465 62.300 -0.261 0.000 0.842 37 V CB 1.426 32.998 31.823 -0.419 0.000 0.996 37 V HN 0.925 nan 8.190 nan 0.000 0.426 38 K N 5.470 125.829 120.400 -0.068 0.000 2.258 38 K HA 0.596 4.957 4.320 0.069 0.000 0.284 38 K C -0.977 175.582 176.600 -0.067 0.000 1.051 38 K CA -0.408 55.876 56.287 -0.005 0.000 0.923 38 K CB 0.731 33.261 32.500 0.051 0.000 1.046 38 K HN 0.634 nan 8.250 nan 0.000 0.474 39 I N 5.641 126.155 120.570 -0.094 0.000 2.362 39 I HA 0.208 4.419 4.170 0.069 0.000 0.289 39 I C -0.476 175.543 176.117 -0.163 0.000 0.994 39 I CA -1.171 59.982 61.300 -0.245 0.000 1.158 39 I CB 1.672 39.517 38.000 -0.259 0.000 1.315 39 I HN 0.310 nan 8.210 nan 0.000 0.451 40 V N 1.540 121.346 119.914 -0.180 0.000 2.487 40 V HA 0.493 4.654 4.120 0.069 0.000 0.298 40 V C -0.751 175.279 176.094 -0.107 0.000 1.028 40 V CA -0.626 61.621 62.300 -0.087 0.000 0.860 40 V CB 1.803 33.618 31.823 -0.013 0.000 0.991 40 V HN 0.703 nan 8.190 nan 0.000 0.427 41 D N 4.128 124.478 120.400 -0.082 0.000 2.365 41 D HA 0.302 4.983 4.640 0.069 0.000 0.237 41 D C 0.944 177.224 176.300 -0.034 0.000 1.190 41 D CA -0.283 53.678 54.000 -0.065 0.000 0.867 41 D CB 1.565 42.328 40.800 -0.061 0.000 1.050 41 D HN 0.652 nan 8.370 nan 0.000 0.491 42 M N 2.672 122.258 119.600 -0.024 0.000 2.331 42 M HA -0.151 4.370 4.480 0.069 0.000 0.260 42 M C 0.631 176.927 176.300 -0.005 0.000 1.072 42 M CA 1.402 56.697 55.300 -0.007 0.000 1.065 42 M CB -0.156 32.446 32.600 0.004 0.000 1.392 42 M HN 0.269 nan 8.290 nan 0.000 0.427 52 I N 2.738 123.288 120.570 -0.033 0.000 2.151 52 I HA -0.259 3.953 4.170 0.069 0.000 0.243 52 I C 2.326 178.401 176.117 -0.069 0.000 1.080 52 I CA 1.826 63.102 61.300 -0.039 0.000 1.339 52 I CB -1.074 36.916 38.000 -0.016 0.000 1.039 52 I HN 0.372 nan 8.210 nan 0.000 0.409 53 K N 1.114 121.478 120.400 -0.061 0.000 2.103 53 K HA -0.237 4.124 4.320 0.069 0.000 0.207 53 K C 2.239 178.777 176.600 -0.103 0.000 1.048 53 K CA 1.652 57.891 56.287 -0.081 0.000 0.930 53 K CB -0.006 32.464 32.500 -0.050 0.000 0.716 53 K HN 0.193 nan 8.250 nan 0.000 0.444 54 K N 0.784 121.133 120.400 -0.085 0.000 2.031 54 K HA -0.176 4.185 4.320 0.069 0.000 0.205 54 K C 2.006 178.542 176.600 -0.107 0.000 1.049 54 K CA 1.564 57.799 56.287 -0.086 0.000 0.939 54 K CB -0.023 32.439 32.500 -0.064 0.000 0.717 54 K HN 0.178 nan 8.250 nan 0.000 0.438 55 E N 0.600 120.737 120.200 -0.105 0.000 2.085 55 E HA -0.210 4.182 4.350 0.069 0.000 0.194 55 E C 1.973 178.430 176.600 -0.238 0.000 0.994 55 E CA 1.471 57.800 56.400 -0.117 0.000 0.801 55 E CB -0.055 29.593 29.700 -0.087 0.000 0.743 55 E HN 0.352 nan 8.360 nan 0.000 0.453 56 I N 0.391 120.790 120.570 -0.286 0.000 2.179 56 I HA -0.328 3.884 4.170 0.069 0.000 0.242 56 I C 2.841 178.698 176.117 -0.434 0.000 1.088 56 I CA 0.768 61.779 61.300 -0.481 0.000 1.357 56 I CB -0.414 37.324 38.000 -0.438 0.000 1.051 56 I HN 0.392 nan 8.210 nan 0.000 0.409 57 C N 1.511 120.656 119.300 -0.257 0.000 2.398 57 C HA -0.205 4.296 4.460 0.069 0.000 0.276 57 C C 2.764 177.647 174.990 -0.178 0.000 1.222 57 C CA 1.105 60.019 59.018 -0.174 0.000 1.746 57 C CB -0.903 26.768 27.740 -0.115 0.000 2.039 57 C HN 0.404 nan 8.230 nan 0.000 0.470 58 I N 0.926 121.386 120.570 -0.182 0.000 2.252 58 I HA -0.169 4.043 4.170 0.069 0.000 0.245 58 I C 2.389 178.335 176.117 -0.284 0.000 1.102 58 I CA 1.561 62.758 61.300 -0.171 0.000 1.385 58 I CB -0.788 37.154 38.000 -0.097 0.000 1.064 58 I HN 0.470 nan 8.210 nan 0.000 0.414 59 N N 1.359 119.809 118.700 -0.416 0.000 2.205 59 N HA -0.206 4.575 4.740 0.069 0.000 0.186 59 N C 1.970 177.272 175.510 -0.348 0.000 1.015 59 N CA 1.958 54.692 53.050 -0.528 0.000 0.862 59 N CB -0.135 37.834 38.487 -0.863 0.000 0.986 59 N HN 0.406 nan 8.380 nan 0.000 0.429 60 K N 0.846 121.066 120.400 -0.300 0.000 2.362 60 K HA 0.021 4.382 4.320 0.069 0.000 0.200 60 K C 1.913 178.529 176.600 0.026 0.000 1.046 60 K CA 0.961 57.248 56.287 0.000 0.000 0.952 60 K CB -0.533 31.981 32.500 0.024 0.000 0.753 60 K HN 0.279 nan 8.250 nan 0.000 0.466 61 M N 0.230 119.807 119.600 -0.039 0.000 2.514 61 M HA 0.230 4.751 4.480 0.069 0.000 0.258 61 M C 0.176 176.513 176.300 0.061 0.000 1.119 61 M CA 0.210 55.512 55.300 0.004 0.000 1.111 61 M CB 0.014 32.594 32.600 -0.032 0.000 1.390 61 M HN 0.086 nan 8.290 nan 0.000 0.475 62 L N 1.801 123.032 121.223 0.014 0.000 2.369 62 L HA 0.192 4.574 4.340 0.069 0.000 0.279 62 L C 0.006 176.942 176.870 0.110 0.000 1.108 62 L CA 0.199 55.096 54.840 0.095 0.000 0.852 62 L CB -0.309 41.678 42.059 -0.121 0.000 1.169 62 L HN 0.291 nan 8.230 nan 0.000 0.452 63 N N 3.255 122.042 118.700 0.145 0.000 2.675 63 N HA 0.211 4.992 4.740 0.069 0.000 0.254 63 N C -1.421 173.926 175.510 -0.270 0.000 1.224 63 N CA -0.405 52.641 53.050 -0.008 0.000 0.777 63 N CB 0.666 39.190 38.487 0.062 0.000 1.256 63 N HN 0.635 nan 8.380 nan 0.000 0.531 64 H N 1.680 120.501 119.070 -0.416 0.000 3.085 64 H HA 0.041 4.639 4.556 0.070 0.000 0.356 64 H C 0.239 175.427 175.328 -0.232 0.000 1.178 64 H CA -0.272 55.459 56.048 -0.528 0.000 1.214 64 H CB 1.676 30.763 29.762 -1.124 0.000 1.881 64 H HN 0.624 nan 8.280 nan 0.000 0.538 65 E N 2.003 121.851 120.200 -0.587 0.000 2.267 65 E HA -0.149 4.243 4.350 0.069 0.000 0.197 65 E C -0.066 176.523 176.600 -0.019 0.000 0.998 65 E CA 1.130 57.377 56.400 -0.254 0.000 0.830 65 E CB 0.171 29.701 29.700 -0.283 0.000 0.751 65 E HN 0.319 nan 8.360 nan 0.000 0.491 66 N N 0.733 119.575 118.700 0.237 0.000 2.275 66 N HA 0.146 4.927 4.740 0.069 0.000 0.236 66 N C -1.135 174.495 175.510 0.201 0.000 1.154 66 N CA 0.057 53.245 53.050 0.231 0.000 0.866 66 N CB 1.725 40.366 38.487 0.257 0.000 1.093 66 N HN -0.033 nan 8.380 nan 0.000 0.515 67 V N 1.044 121.074 119.914 0.193 0.000 2.638 67 V HA 0.284 4.446 4.120 0.069 0.000 0.306 67 V C 0.372 176.546 176.094 0.134 0.000 1.052 67 V CA -0.925 61.494 62.300 0.199 0.000 0.885 67 V CB 2.747 34.702 31.823 0.221 0.000 0.999 67 V HN -0.206 nan 8.190 nan 0.000 0.424 68 V N 4.051 124.067 119.914 0.171 0.000 2.557 68 V HA 0.051 4.212 4.120 0.069 0.000 0.301 68 V C 0.534 176.645 176.094 0.029 0.000 1.026 68 V CA 0.170 62.531 62.300 0.102 0.000 1.137 68 V CB 0.601 32.512 31.823 0.146 0.000 0.917 68 V HN 0.864 nan 8.190 nan 0.000 0.484 69 K N 4.868 125.234 120.400 -0.056 0.000 2.237 69 K HA 0.295 4.656 4.320 0.069 0.000 0.270 69 K C -0.892 175.561 176.600 -0.245 0.000 1.015 69 K CA -0.230 55.976 56.287 -0.134 0.000 0.949 69 K CB 0.598 33.001 32.500 -0.161 0.000 0.976 69 K HN 0.410 nan 8.250 nan 0.000 0.472 70 F N 4.551 124.326 119.950 -0.292 0.000 2.427 70 F HA 0.292 4.861 4.527 0.069 0.000 0.346 70 F C -0.350 175.361 175.800 -0.148 0.000 1.120 70 F CA -0.532 57.335 58.000 -0.223 0.000 1.033 70 F CB 0.739 39.688 39.000 -0.085 0.000 1.126 70 F HN 0.689 nan 8.300 nan 0.000 0.462 71 Y N 3.576 123.572 120.300 -0.506 0.000 2.507 71 Y HA 0.471 5.063 4.550 0.071 0.000 0.263 71 Y C 1.373 176.865 175.900 -0.680 0.000 1.093 71 Y CA 0.031 57.874 58.100 -0.428 0.000 1.285 71 Y CB 0.561 38.886 38.460 -0.225 0.000 1.115 71 Y HN 0.772 nan 8.280 nan 0.000 0.533 72 G N -0.250 107.824 108.800 -1.210 0.000 2.368 72 G HA2 0.190 4.192 3.960 0.069 0.000 0.302 72 G HA3 0.190 4.192 3.960 0.069 0.000 0.302 72 G C -1.948 172.865 174.900 -0.146 0.000 1.329 72 G CA -0.821 43.849 45.100 -0.715 0.000 0.935 72 G HN 0.237 nan 8.290 nan 0.000 0.590 73 H N -0.537 118.626 119.070 0.155 0.000 2.946 73 H HA 0.911 5.508 4.556 0.070 0.000 0.365 73 H C -0.697 174.799 175.328 0.281 0.000 1.197 73 H CA -0.906 55.362 56.048 0.366 0.000 1.131 73 H CB 2.309 32.338 29.762 0.445 0.000 1.849 73 H HN 0.952 nan 8.280 nan 0.000 0.555 74 R N 1.058 121.733 120.500 0.291 0.000 2.629 74 R HA 0.458 4.839 4.340 0.069 0.000 0.266 74 R C -1.459 175.053 176.300 0.354 0.000 1.051 74 R CA -0.797 55.409 56.100 0.177 0.000 0.895 74 R CB 2.424 32.834 30.300 0.182 0.000 1.246 74 R HN 1.061 nan 8.270 nan 0.000 0.459 75 R N 1.301 121.955 120.500 0.257 0.000 2.771 75 R HA 0.446 4.827 4.340 0.069 0.000 0.274 75 R C -1.343 175.094 176.300 0.229 0.000 0.987 75 R CA -0.931 55.349 56.100 0.301 0.000 0.908 75 R CB 2.177 32.605 30.300 0.213 0.000 1.213 75 R HN 0.582 nan 8.270 nan 0.000 0.468 76 E N 1.632 121.985 120.200 0.256 0.000 3.108 76 E HA 0.258 4.650 4.350 0.069 0.000 0.228 76 E C -0.038 176.640 176.600 0.131 0.000 1.176 76 E CA -0.041 56.465 56.400 0.178 0.000 0.881 76 E CB 1.426 31.247 29.700 0.202 0.000 1.354 76 E HN 1.012 nan 8.360 nan 0.000 0.400 77 G N 3.057 111.915 108.800 0.097 0.000 3.594 77 G HA2 -0.340 3.661 3.960 0.069 0.000 0.285 77 G HA3 -0.340 3.661 3.960 0.069 0.000 0.285 77 G C 0.629 175.564 174.900 0.059 0.000 1.551 77 G CA 0.187 45.328 45.100 0.069 0.000 1.061 77 G HN 0.459 nan 8.290 nan 0.000 0.624 78 N N 1.116 119.845 118.700 0.047 0.000 2.205 78 N HA 0.277 5.059 4.740 0.069 0.000 0.201 78 N C 0.376 175.888 175.510 0.003 0.000 1.128 78 N CA 0.384 53.449 53.050 0.025 0.000 0.867 78 N CB 1.249 39.744 38.487 0.014 0.000 0.996 78 N HN 0.547 nan 8.380 nan 0.000 0.503 79 I N 1.394 121.969 120.570 0.008 0.000 2.378 79 I HA 0.192 4.404 4.170 0.069 0.000 0.291 79 I C -0.117 175.937 176.117 -0.104 0.000 0.992 79 I CA -0.593 60.648 61.300 -0.099 0.000 1.154 79 I CB 1.696 39.606 38.000 -0.151 0.000 1.315 79 I HN -0.281 nan 8.210 nan 0.000 0.448 80 Q N 5.208 124.903 119.800 -0.175 0.000 2.274 80 Q HA 0.437 4.818 4.340 0.069 0.000 0.260 80 Q C -1.627 174.238 176.000 -0.225 0.000 0.974 80 Q CA -0.614 55.167 55.803 -0.037 0.000 0.876 80 Q CB 2.605 31.370 28.738 0.046 0.000 1.297 80 Q HN 0.434 nan 8.270 nan 0.000 0.446 81 Y N 2.046 122.408 120.300 0.105 0.000 2.376 81 Y HA 0.373 4.965 4.550 0.070 0.000 0.326 81 Y C -0.204 175.746 175.900 0.084 0.000 0.970 81 Y CA -0.466 57.636 58.100 0.002 0.000 1.248 81 Y CB 1.047 39.475 38.460 -0.053 0.000 1.117 81 Y HN 0.301 nan 8.280 nan 0.000 0.476 82 L N 4.638 125.951 121.223 0.150 0.000 2.272 82 L HA 0.454 4.835 4.340 0.069 0.000 0.289 82 L C -0.931 175.998 176.870 0.098 0.000 1.032 82 L CA -0.587 54.442 54.840 0.315 0.000 0.810 82 L CB 0.650 42.913 42.059 0.341 0.000 1.205 82 L HN 0.454 nan 8.230 nan 0.000 0.422 83 F N 4.437 124.419 119.950 0.052 0.000 2.411 83 F HA 0.526 5.095 4.527 0.070 0.000 0.355 83 F C 0.182 175.969 175.800 -0.023 0.000 1.117 83 F CA -0.195 57.785 58.000 -0.033 0.000 1.139 83 F CB 0.866 39.783 39.000 -0.138 0.000 1.120 83 F HN 0.233 nan 8.300 nan 0.000 0.493 84 L N 1.708 123.014 121.223 0.138 0.000 2.350 84 L HA 0.408 4.789 4.340 0.069 0.000 0.260 84 L C -0.078 176.784 176.870 -0.014 0.000 1.015 84 L CA -1.235 53.580 54.840 -0.041 0.000 0.821 84 L CB 2.012 44.119 42.059 0.081 0.000 1.370 84 L HN 0.495 nan 8.230 nan 0.000 0.416 85 E N 1.120 121.173 120.200 -0.247 0.000 2.465 85 E HA -0.102 4.290 4.350 0.069 0.000 0.260 85 E C -1.509 175.226 176.600 0.225 0.000 0.980 85 E CA -0.086 56.351 56.400 0.062 0.000 0.927 85 E CB 0.542 30.229 29.700 -0.023 0.000 0.934 85 E HN 0.394 nan 8.360 nan 0.000 0.459 86 Y N 4.679 125.080 120.300 0.169 0.000 2.308 86 Y HA 0.285 4.876 4.550 0.068 0.000 0.329 86 Y C -0.862 175.100 175.900 0.103 0.000 1.111 86 Y CA -1.543 56.633 58.100 0.126 0.000 1.179 86 Y CB 0.884 39.429 38.460 0.142 0.000 1.201 86 Y HN 0.528 nan 8.280 nan 0.000 0.483 87 C N 5.975 125.009 119.300 -0.442 0.000 2.357 87 C HA 0.184 4.685 4.460 0.069 0.000 0.300 87 C C 1.502 176.038 174.990 -0.758 0.000 1.074 87 C CA -0.109 58.645 59.018 -0.441 0.000 1.566 87 C CB -1.217 26.430 27.740 -0.155 0.000 1.791 87 C HN 0.981 nan 8.230 nan 0.000 0.415 88 S N 1.328 116.444 115.700 -0.973 0.000 2.465 88 S HA -0.103 4.408 4.470 0.069 0.000 0.241 88 S C 1.790 176.269 174.600 -0.202 0.000 1.000 88 S CA 1.508 59.335 58.200 -0.622 0.000 0.964 88 S CB -0.264 62.787 63.200 -0.249 0.000 0.763 88 S HN 0.876 nan 8.310 nan 0.000 0.512 89 G N 0.959 109.661 108.800 -0.163 0.000 2.534 89 G HA2 0.407 4.409 3.960 0.069 0.000 0.217 89 G HA3 0.407 4.409 3.960 0.069 0.000 0.217 89 G C 0.965 175.841 174.900 -0.041 0.000 1.128 89 G CA 0.191 45.254 45.100 -0.062 0.000 0.784 89 G HN 1.256 nan 8.290 nan 0.000 0.542 90 G N -0.166 108.600 108.800 -0.056 0.000 2.642 90 G HA2 -0.202 3.799 3.960 0.069 0.000 0.231 90 G HA3 -0.202 3.799 3.960 0.069 0.000 0.231 90 G C -0.323 174.566 174.900 -0.018 0.000 1.338 90 G CA -0.250 44.845 45.100 -0.008 0.000 0.883 90 G HN 0.501 nan 8.290 nan 0.000 0.570 91 E N -0.184 120.023 120.200 0.013 0.000 2.354 91 E HA 0.345 4.736 4.350 0.069 0.000 0.269 91 E C 1.448 178.034 176.600 -0.023 0.000 1.036 91 E CA -0.272 56.134 56.400 0.011 0.000 0.876 91 E CB 1.467 31.218 29.700 0.085 0.000 1.009 91 E HN 0.585 nan 8.360 nan 0.000 0.416 92 L N 3.917 125.082 121.223 -0.096 0.000 2.131 92 L HA -0.152 4.230 4.340 0.069 0.000 0.210 92 L C 1.756 178.569 176.870 -0.095 0.000 1.092 92 L CA 1.505 56.212 54.840 -0.221 0.000 0.759 92 L CB -0.461 41.404 42.059 -0.324 0.000 0.903 92 L HN 0.687 nan 8.230 nan 0.000 0.435 93 F N 0.837 120.711 119.950 -0.127 0.000 2.115 93 F HA -0.295 4.273 4.527 0.068 0.000 0.300 93 F C 1.970 177.735 175.800 -0.057 0.000 1.092 93 F CA 2.199 60.151 58.000 -0.079 0.000 1.245 93 F CB -0.414 38.550 39.000 -0.061 0.000 0.995 93 F HN 0.245 nan 8.300 nan 0.000 0.481 94 D N -0.195 120.188 120.400 -0.028 0.000 2.371 94 D HA -0.052 4.630 4.640 0.069 0.000 0.221 94 D C 1.754 177.974 176.300 -0.133 0.000 0.986 94 D CA 0.414 54.350 54.000 -0.106 0.000 0.899 94 D CB -0.170 40.651 40.800 0.036 0.000 0.902 94 D HN 0.311 nan 8.370 nan 0.000 0.530 95 R N 0.081 120.504 120.500 -0.130 0.000 2.334 95 R HA 0.249 4.631 4.340 0.069 0.000 0.216 95 R C 0.571 176.815 176.300 -0.093 0.000 0.905 95 R CA -0.188 55.869 56.100 -0.072 0.000 1.064 95 R CB 0.431 30.717 30.300 -0.023 0.000 1.046 95 R HN 0.217 nan 8.270 nan 0.000 0.508 96 I N 1.937 122.386 120.570 -0.202 0.000 2.315 96 I HA 0.092 4.304 4.170 0.069 0.000 0.291 96 I C 0.291 176.271 176.117 -0.227 0.000 1.006 96 I CA -0.818 60.359 61.300 -0.205 0.000 1.265 96 I CB 1.296 39.136 38.000 -0.268 0.000 1.387 96 I HN -0.207 nan 8.210 nan 0.000 0.475 97 E N 9.562 129.675 120.200 -0.146 0.000 2.223 97 E HA 0.267 4.659 4.350 0.069 0.000 0.282 97 E C -2.421 174.096 176.600 -0.138 0.000 1.046 97 E CA -2.150 54.173 56.400 -0.128 0.000 0.857 97 E CB 0.723 30.373 29.700 -0.083 0.000 1.055 97 E HN 0.171 nan 8.360 nan 0.000 0.409 98 P HA -0.047 nan 4.420 nan 0.000 0.261 98 P C -0.612 176.628 177.300 -0.101 0.000 1.183 98 P CA 0.651 63.678 63.100 -0.122 0.000 0.761 98 P CB 0.375 32.018 31.700 -0.095 0.000 0.785 99 D N 1.518 121.851 120.400 -0.111 0.000 3.046 99 D HA -0.181 4.501 4.640 0.069 0.000 0.210 99 D C 0.715 176.953 176.300 -0.104 0.000 1.124 99 D CA 1.004 54.939 54.000 -0.109 0.000 0.986 99 D CB -0.508 40.241 40.800 -0.084 0.000 1.118 99 D HN 0.296 nan 8.370 nan 0.000 0.416 100 I N -1.519 118.989 120.570 -0.102 0.000 3.739 100 I HA 0.277 4.488 4.170 0.069 0.000 0.272 100 I C 1.995 178.056 176.117 -0.093 0.000 1.167 100 I CA 1.693 62.941 61.300 -0.087 0.000 1.386 100 I CB -0.254 37.705 38.000 -0.069 0.000 1.490 100 I HN 0.271 nan 8.210 nan 0.000 0.452 101 G N 2.818 111.560 108.800 -0.098 0.000 2.709 101 G HA2 -0.142 3.859 3.960 0.069 0.000 0.228 101 G HA3 -0.142 3.859 3.960 0.069 0.000 0.228 101 G C -0.211 174.657 174.900 -0.054 0.000 1.215 101 G CA 0.152 45.199 45.100 -0.088 0.000 1.003 101 G HN 0.435 nan 8.290 nan 0.000 0.584 102 M N -1.917 117.669 119.600 -0.024 0.000 2.880 102 M HA 0.694 5.216 4.480 0.069 0.000 0.269 102 M C -3.240 173.067 176.300 0.012 0.000 1.248 102 M CA -1.688 53.616 55.300 0.008 0.000 0.821 102 M CB 1.332 33.968 32.600 0.060 0.000 1.650 102 M HN 0.351 nan 8.290 nan 0.000 0.479 103 P HA 0.089 nan 4.420 nan 0.000 0.264 103 P C -0.036 177.280 177.300 0.027 0.000 1.193 103 P CA 0.241 63.346 63.100 0.009 0.000 0.763 103 P CB 0.602 32.300 31.700 -0.005 0.000 0.810 104 E N 4.758 124.985 120.200 0.046 0.000 2.147 104 E HA -0.220 4.171 4.350 0.069 0.000 0.199 104 E C -0.825 175.846 176.600 0.119 0.000 1.005 104 E CA 1.699 58.168 56.400 0.115 0.000 0.810 104 E CB -0.926 28.864 29.700 0.150 0.000 0.736 104 E HN 0.427 nan 8.360 nan 0.000 0.460 105 P HA -0.124 nan 4.420 nan 0.000 0.217 105 P C 0.591 177.810 177.300 -0.134 0.000 1.150 105 P CA 1.340 64.404 63.100 -0.061 0.000 0.832 105 P CB 0.025 31.687 31.700 -0.063 0.000 0.787 106 D N -0.606 119.716 120.400 -0.129 0.000 2.144 106 D HA -0.093 4.588 4.640 0.069 0.000 0.200 106 D C 1.956 178.097 176.300 -0.265 0.000 0.978 106 D CA 1.404 55.233 54.000 -0.285 0.000 0.833 106 D CB -0.434 40.256 40.800 -0.183 0.000 0.961 106 D HN 0.072 nan 8.370 nan 0.000 0.470 107 A N 1.068 123.904 122.820 0.026 0.000 1.930 107 A HA -0.214 4.147 4.320 0.069 0.000 0.217 107 A C 2.156 179.864 177.584 0.206 0.000 1.175 107 A CA 1.433 53.596 52.037 0.211 0.000 0.627 107 A CB -0.626 18.495 19.000 0.202 0.000 0.815 107 A HN 0.186 nan 8.150 nan 0.000 0.443 108 Q N -0.413 119.426 119.800 0.065 0.000 2.084 108 Q HA -0.227 4.155 4.340 0.069 0.000 0.202 108 Q C 2.350 178.032 176.000 -0.531 0.000 0.978 108 Q CA 1.758 57.372 55.803 -0.316 0.000 0.844 108 Q CB -0.171 28.128 28.738 -0.732 0.000 0.898 108 Q HN 0.699 nan 8.270 nan 0.000 0.426 109 R N -0.535 119.730 120.500 -0.392 0.000 2.073 109 R HA -0.136 4.245 4.340 0.069 0.000 0.234 109 R C 2.091 178.329 176.300 -0.103 0.000 1.134 109 R CA 1.653 57.569 56.100 -0.305 0.000 0.952 109 R CB -0.406 29.683 30.300 -0.351 0.000 0.850 109 R HN 0.300 nan 8.270 nan 0.000 0.433 110 F N -0.501 119.457 119.950 0.013 0.000 2.171 110 F HA -0.186 4.385 4.527 0.074 0.000 0.300 110 F C 2.107 177.973 175.800 0.110 0.000 1.090 110 F CA 0.502 58.539 58.000 0.062 0.000 1.293 110 F CB -0.258 38.786 39.000 0.074 0.000 1.013 110 F HN 0.082 nan 8.300 nan 0.000 0.486 111 F N 0.576 120.639 119.950 0.188 0.000 2.146 111 F HA -0.185 4.380 4.527 0.064 0.000 0.298 111 F C 2.447 178.382 175.800 0.226 0.000 1.096 111 F CA 1.686 59.801 58.000 0.191 0.000 1.275 111 F CB -0.841 38.299 39.000 0.234 0.000 1.008 111 F HN -0.010 nan 8.300 nan 0.000 0.480 112 H N -0.738 118.379 119.070 0.078 0.000 2.319 112 H HA -0.194 4.404 4.556 0.070 0.000 0.299 112 H C 2.192 177.528 175.328 0.014 0.000 1.092 112 H CA 1.526 57.557 56.048 -0.028 0.000 1.302 112 H CB -0.127 29.548 29.762 -0.146 0.000 1.373 112 H HN 0.389 nan 8.280 nan 0.000 0.497 113 Q N 0.125 120.031 119.800 0.177 0.000 2.119 113 Q HA -0.125 4.256 4.340 0.069 0.000 0.201 113 Q C 2.343 178.389 176.000 0.077 0.000 0.972 113 Q CA 0.900 56.786 55.803 0.139 0.000 0.847 113 Q CB -0.028 28.809 28.738 0.166 0.000 0.903 113 Q HN 0.315 nan 8.270 nan 0.000 0.433 114 L N 0.232 121.467 121.223 0.021 0.000 2.046 114 L HA -0.164 4.218 4.340 0.069 0.000 0.208 114 L C 2.081 178.868 176.870 -0.138 0.000 1.077 114 L CA 1.690 56.490 54.840 -0.068 0.000 0.747 114 L CB -0.354 41.645 42.059 -0.101 0.000 0.896 114 L HN 0.192 nan 8.230 nan 0.000 0.432 115 M N -0.403 119.075 119.600 -0.204 0.000 2.117 115 M HA -0.143 4.379 4.480 0.069 0.000 0.262 115 M C 2.440 178.699 176.300 -0.068 0.000 1.065 115 M CA 1.789 56.986 55.300 -0.171 0.000 1.114 115 M CB -1.689 30.843 32.600 -0.114 0.000 1.361 115 M HN 0.469 nan 8.290 nan 0.000 0.408 116 A N 0.264 123.090 122.820 0.009 0.000 1.883 116 A HA -0.058 4.304 4.320 0.069 0.000 0.217 116 A C 2.443 179.959 177.584 -0.113 0.000 1.186 116 A CA 2.131 54.193 52.037 0.042 0.000 0.624 116 A CB -1.477 17.624 19.000 0.169 0.000 0.822 116 A HN 0.516 nan 8.150 nan 0.000 0.444 117 G N -0.699 108.043 108.800 -0.096 0.000 2.421 117 G HA2 -0.101 3.901 3.960 0.069 0.000 0.216 117 G HA3 -0.101 3.901 3.960 0.069 0.000 0.216 117 G C 1.510 176.347 174.900 -0.105 0.000 1.171 117 G CA 1.266 46.271 45.100 -0.160 0.000 0.775 117 G HN 0.334 nan 8.290 nan 0.000 0.543 118 V N 0.430 120.260 119.914 -0.141 0.000 2.358 118 V HA -0.149 4.013 4.120 0.069 0.000 0.246 118 V C 3.003 178.907 176.094 -0.317 0.000 1.047 118 V CA 1.302 63.443 62.300 -0.266 0.000 1.035 118 V CB -0.358 31.275 31.823 -0.317 0.000 0.658 118 V HN 0.228 nan 8.190 nan 0.000 0.452 119 V N -0.639 119.176 119.914 -0.166 0.000 2.332 119 V HA -0.317 3.844 4.120 0.069 0.000 0.248 119 V C 2.240 178.332 176.094 -0.003 0.000 1.055 119 V CA 2.634 64.900 62.300 -0.057 0.000 1.038 119 V CB -0.733 31.090 31.823 -0.000 0.000 0.651 119 V HN 0.704 nan 8.190 nan 0.000 0.450 120 Y N 0.357 120.558 120.300 -0.166 0.000 2.145 120 Y HA -0.216 4.375 4.550 0.068 0.000 0.286 120 Y C 2.191 178.080 175.900 -0.020 0.000 1.145 120 Y CA 1.702 59.715 58.100 -0.145 0.000 1.148 120 Y CB -0.344 37.843 38.460 -0.455 0.000 0.981 120 Y HN 0.147 nan 8.280 nan 0.000 0.507 121 L N -0.642 120.500 121.223 -0.134 0.000 1.989 121 L HA -0.299 4.082 4.340 0.069 0.000 0.211 121 L C 2.512 179.456 176.870 0.122 0.000 1.071 121 L CA 2.026 56.838 54.840 -0.047 0.000 0.749 121 L CB -0.952 41.224 42.059 0.196 0.000 0.890 121 L HN 0.375 nan 8.230 nan 0.000 0.431 122 H N -0.916 118.222 119.070 0.113 0.000 2.421 122 H HA -0.122 4.474 4.556 0.067 0.000 0.298 122 H C 2.261 177.663 175.328 0.124 0.000 1.087 122 H CA 0.475 56.696 56.048 0.288 0.000 1.330 122 H CB -0.079 29.827 29.762 0.241 0.000 1.388 122 H HN 0.435 nan 8.280 nan 0.000 0.526 123 G N 1.465 110.324 108.800 0.098 0.000 2.432 123 G HA2 -0.195 3.806 3.960 0.069 0.000 0.219 123 G HA3 -0.195 3.806 3.960 0.069 0.000 0.219 123 G C 1.488 176.320 174.900 -0.114 0.000 1.135 123 G CA 0.974 46.066 45.100 -0.012 0.000 0.767 123 G HN 0.551 nan 8.290 nan 0.000 0.550 124 I N -2.854 117.587 120.570 -0.215 0.000 3.891 124 I HA 0.519 4.731 4.170 0.069 0.000 0.331 124 I C 1.319 177.309 176.117 -0.212 0.000 1.406 124 I CA 0.159 61.326 61.300 -0.222 0.000 1.139 124 I CB -0.026 37.794 38.000 -0.300 0.000 1.056 124 I HN 0.136 nan 8.210 nan 0.000 0.399 125 G N 2.286 110.917 108.800 -0.282 0.000 2.160 125 G HA2 -0.248 3.754 3.960 0.069 0.000 0.251 125 G HA3 -0.248 3.754 3.960 0.069 0.000 0.251 125 G C -0.076 174.532 174.900 -0.487 0.000 1.008 125 G CA 0.261 44.942 45.100 -0.699 0.000 0.724 125 G HN 0.526 nan 8.290 nan 0.000 0.514 126 I N 0.425 121.023 120.570 0.046 0.000 2.441 126 I HA 0.557 4.768 4.170 0.069 0.000 0.295 126 I C 0.341 176.816 176.117 0.596 0.000 0.994 126 I CA -0.664 60.806 61.300 0.283 0.000 1.144 126 I CB 2.241 40.350 38.000 0.182 0.000 1.314 126 I HN 0.100 nan 8.210 nan 0.000 0.445 127 T N 3.498 118.367 114.554 0.524 0.000 2.807 127 T HA 0.217 4.608 4.350 0.069 0.000 0.279 127 T C 0.771 175.641 174.700 0.282 0.000 0.993 127 T CA -0.345 61.987 62.100 0.387 0.000 0.970 127 T CB 0.842 69.810 68.868 0.167 0.000 0.950 127 T HN 0.644 nan 8.240 nan 0.000 0.441 128 H N 4.768 123.925 119.070 0.144 0.000 2.363 128 H HA 0.071 4.665 4.556 0.063 0.000 0.301 128 H C 1.283 176.579 175.328 -0.054 0.000 1.074 128 H CA 1.823 57.846 56.048 -0.042 0.000 1.354 128 H CB 0.197 29.848 29.762 -0.185 0.000 1.397 128 H HN 0.832 nan 8.280 nan 0.000 0.516 129 R N -0.541 120.032 120.500 0.123 0.000 3.977 129 R HA -0.192 4.189 4.340 0.069 0.000 0.428 129 R C -0.463 175.878 176.300 0.068 0.000 1.079 129 R CA 1.292 57.433 56.100 0.068 0.000 1.269 129 R CB -1.612 28.694 30.300 0.010 0.000 1.856 129 R HN 0.344 nan 8.270 nan 0.000 0.551 130 D N 0.311 120.832 120.400 0.201 0.000 2.992 130 D HA 0.286 4.968 4.640 0.069 0.000 0.372 130 D C -0.428 175.945 176.300 0.122 0.000 1.374 130 D CA -0.272 53.796 54.000 0.113 0.000 0.769 130 D CB 0.289 41.069 40.800 -0.034 0.000 1.215 130 D HN 0.150 nan 8.370 nan 0.000 0.473 131 I N 2.307 122.899 120.570 0.037 0.000 2.517 131 I HA 0.147 4.358 4.170 0.069 0.000 0.285 131 I C 0.402 176.351 176.117 -0.279 0.000 1.106 131 I CA 0.481 61.664 61.300 -0.195 0.000 1.402 131 I CB 0.222 38.149 38.000 -0.123 0.000 1.399 131 I HN 0.087 nan 8.210 nan 0.000 0.535 132 K N 5.213 125.375 120.400 -0.396 0.000 2.625 132 K HA 0.399 4.761 4.320 0.069 0.000 0.284 132 K C -2.899 173.506 176.600 -0.326 0.000 0.984 132 K CA -1.502 54.385 56.287 -0.666 0.000 0.865 132 K CB 1.241 32.992 32.500 -1.247 0.000 1.468 132 K HN -0.081 nan 8.250 nan 0.000 0.407 133 P HA -0.212 nan 4.420 nan 0.000 0.217 133 P C 0.217 177.503 177.300 -0.024 0.000 1.148 133 P CA 1.509 64.599 63.100 -0.017 0.000 0.834 133 P CB 0.144 31.949 31.700 0.175 0.000 0.783 134 E N -1.452 118.681 120.200 -0.112 0.000 2.347 134 E HA -0.074 4.317 4.350 0.069 0.000 0.196 134 E C 1.163 177.686 176.600 -0.129 0.000 1.008 134 E CA 0.693 57.003 56.400 -0.150 0.000 0.852 134 E CB -0.552 28.976 29.700 -0.287 0.000 0.783 134 E HN 0.259 nan 8.360 nan 0.000 0.505 135 N N -0.223 118.382 118.700 -0.157 0.000 2.205 135 N HA 0.130 4.912 4.740 0.069 0.000 0.201 135 N C -0.670 174.750 175.510 -0.150 0.000 1.128 135 N CA 0.133 53.099 53.050 -0.141 0.000 0.867 135 N CB 0.689 39.088 38.487 -0.146 0.000 0.996 135 N HN 0.111 nan 8.380 nan 0.000 0.503 136 L N 1.670 122.809 121.223 -0.141 0.000 2.276 136 L HA 0.454 4.836 4.340 0.069 0.000 0.286 136 L C -0.240 176.564 176.870 -0.110 0.000 1.024 136 L CA -0.396 54.363 54.840 -0.135 0.000 0.826 136 L CB 1.211 43.179 42.059 -0.151 0.000 1.211 136 L HN -0.227 nan 8.230 nan 0.000 0.422 137 L N 3.980 125.158 121.223 -0.076 0.000 2.387 137 L HA 0.621 5.003 4.340 0.069 0.000 0.266 137 L C -0.378 176.450 176.870 -0.070 0.000 1.059 137 L CA -0.765 54.036 54.840 -0.065 0.000 0.801 137 L CB 1.567 43.607 42.059 -0.033 0.000 1.223 137 L HN 0.428 nan 8.230 nan 0.000 0.456 138 L N 0.626 121.806 121.223 -0.071 0.000 2.362 138 L HA 0.418 4.800 4.340 0.069 0.000 0.271 138 L C -0.693 176.144 176.870 -0.055 0.000 1.002 138 L CA -0.941 53.875 54.840 -0.041 0.000 0.818 138 L CB 1.942 43.982 42.059 -0.031 0.000 1.298 138 L HN 0.631 nan 8.230 nan 0.000 0.420 139 D N 0.991 121.375 120.400 -0.026 0.000 2.511 139 D HA 0.031 4.712 4.640 0.069 0.000 0.276 139 D C 0.921 177.201 176.300 -0.032 0.000 1.220 139 D CA -0.458 53.509 54.000 -0.055 0.000 1.077 139 D CB 0.424 41.214 40.800 -0.017 0.000 1.126 139 D HN 0.576 nan 8.370 nan 0.000 0.583 140 E N 0.208 120.391 120.200 -0.029 0.000 2.267 140 E HA -0.249 4.143 4.350 0.069 0.000 0.197 140 E C 1.132 177.743 176.600 0.018 0.000 0.998 140 E CA 1.038 57.437 56.400 -0.002 0.000 0.830 140 E CB -0.416 29.291 29.700 0.012 0.000 0.751 140 E HN 0.510 nan 8.360 nan 0.000 0.491 141 R N 0.673 121.188 120.500 0.025 0.000 2.426 141 R HA 0.054 4.436 4.340 0.069 0.000 0.263 141 R C -0.370 175.963 176.300 0.055 0.000 0.961 141 R CA 0.272 56.391 56.100 0.032 0.000 1.086 141 R CB 0.184 30.499 30.300 0.025 0.000 1.186 141 R HN -0.001 nan 8.270 nan 0.000 0.537 142 D N 0.713 121.160 120.400 0.078 0.000 2.945 142 D HA -0.162 4.519 4.640 0.069 0.000 0.225 142 D C -0.857 175.574 176.300 0.219 0.000 1.158 142 D CA 0.915 55.014 54.000 0.164 0.000 0.805 142 D CB -0.986 39.928 40.800 0.188 0.000 1.098 142 D HN 0.275 nan 8.370 nan 0.000 0.426 143 N N 0.827 119.604 118.700 0.128 0.000 2.444 143 N HA 0.270 5.051 4.740 0.069 0.000 0.271 143 N C 0.467 176.050 175.510 0.121 0.000 1.069 143 N CA -0.331 52.795 53.050 0.126 0.000 0.965 143 N CB 1.367 39.895 38.487 0.068 0.000 1.092 143 N HN 0.335 nan 8.380 nan 0.000 0.476 144 L N 2.562 123.881 121.223 0.159 0.000 2.416 144 L HA 0.156 4.538 4.340 0.069 0.000 0.272 144 L C -0.302 176.604 176.870 0.060 0.000 1.161 144 L CA 0.110 54.999 54.840 0.082 0.000 0.845 144 L CB 0.286 42.408 42.059 0.106 0.000 1.119 144 L HN 0.230 nan 8.230 nan 0.000 0.464 145 K N 7.201 127.616 120.400 0.025 0.000 2.545 145 K HA 0.411 4.773 4.320 0.069 0.000 0.252 145 K C -0.889 175.730 176.600 0.033 0.000 0.948 145 K CA -0.479 55.837 56.287 0.048 0.000 0.827 145 K CB 1.995 34.522 32.500 0.045 0.000 1.128 145 K HN 0.602 nan 8.250 nan 0.000 0.429 146 I N 1.746 122.353 120.570 0.062 0.000 2.533 146 I HA 0.013 4.224 4.170 0.069 0.000 0.284 146 I C 0.805 176.995 176.117 0.121 0.000 1.109 146 I CA 0.381 61.680 61.300 -0.003 0.000 1.412 146 I CB 0.831 38.832 38.000 0.003 0.000 1.396 146 I HN 0.464 nan 8.210 nan 0.000 0.543 147 S N 4.536 120.240 115.700 0.006 0.000 2.634 147 S HA 0.409 4.920 4.470 0.069 0.000 0.296 147 S C -0.846 173.780 174.600 0.044 0.000 1.104 147 S CA -0.436 57.830 58.200 0.110 0.000 0.920 147 S CB 1.241 64.482 63.200 0.069 0.000 1.111 147 S HN 0.767 nan 8.310 nan 0.000 0.493 148 D N 0.737 121.200 120.400 0.105 0.000 4.465 148 D HA -0.166 4.516 4.640 0.069 0.000 0.244 148 D C -0.897 175.273 176.300 -0.217 0.000 1.062 148 D CA 0.463 54.457 54.000 -0.010 0.000 1.227 148 D CB -1.242 39.505 40.800 -0.089 0.000 0.829 148 D HN 0.434 nan 8.370 nan 0.000 0.402 149 F N 1.033 120.925 119.950 -0.096 0.000 2.730 149 F HA 0.378 4.952 4.527 0.078 0.000 0.295 149 F C 2.188 177.872 175.800 -0.193 0.000 1.143 149 F CA 0.182 58.078 58.000 -0.173 0.000 1.367 149 F CB 0.638 39.589 39.000 -0.082 0.000 0.970 149 F HN 0.386 nan 8.300 nan 0.000 0.514 150 G N -0.222 108.505 108.800 -0.122 0.000 2.509 150 G HA2 -0.108 3.893 3.960 0.069 0.000 0.218 150 G HA3 -0.108 3.893 3.960 0.069 0.000 0.218 150 G C 1.334 176.152 174.900 -0.137 0.000 1.124 150 G CA 0.553 45.580 45.100 -0.121 0.000 0.776 150 G HN 0.422 nan 8.290 nan 0.000 0.547 151 L N 0.019 121.116 121.223 -0.209 0.000 2.766 151 L HA 0.415 4.797 4.340 0.069 0.000 0.242 151 L C 1.428 178.211 176.870 -0.145 0.000 1.136 151 L CA -0.467 54.271 54.840 -0.169 0.000 0.933 151 L CB 0.374 42.319 42.059 -0.189 0.000 1.241 151 L HN 0.168 nan 8.230 nan 0.000 0.522 152 A N 0.034 122.765 122.820 -0.147 0.000 2.366 152 A HA 0.553 4.915 4.320 0.069 0.000 0.249 152 A C 0.153 177.762 177.584 0.041 0.000 1.084 152 A CA 0.356 52.378 52.037 -0.025 0.000 0.794 152 A CB 0.851 19.937 19.000 0.142 0.000 1.034 152 A HN 0.102 nan 8.150 nan 0.000 0.491 153 T N -0.723 113.889 114.554 0.096 0.000 2.769 153 T HA 0.445 4.836 4.350 0.069 0.000 0.306 153 T C -1.336 173.442 174.700 0.131 0.000 1.400 153 T CA -0.396 61.752 62.100 0.079 0.000 1.007 153 T CB 0.988 69.886 68.868 0.050 0.000 1.392 153 T HN 0.727 nan 8.240 nan 0.000 0.500 154 V N 4.401 124.356 119.914 0.067 0.000 2.461 154 V HA 0.376 4.537 4.120 0.069 0.000 0.275 154 V C 0.670 176.814 176.094 0.084 0.000 1.047 154 V CA -0.059 62.263 62.300 0.038 0.000 0.955 154 V CB 0.511 32.316 31.823 -0.030 0.000 0.988 154 V HN 0.842 nan 8.190 nan 0.000 0.471 155 F N 2.699 122.664 119.950 0.024 0.000 2.706 155 F HA 0.541 5.111 4.527 0.072 0.000 0.308 155 F C 0.635 176.450 175.800 0.026 0.000 1.095 155 F CA -0.467 57.539 58.000 0.009 0.000 1.244 155 F CB 0.295 39.295 39.000 0.000 0.000 1.063 155 F HN 0.321 nan 8.300 nan 0.000 0.582 156 R N 0.774 120.959 120.500 -0.524 0.000 2.515 156 R HA 0.378 4.760 4.340 0.069 0.000 0.291 156 R C -2.480 173.749 176.300 -0.119 0.000 1.046 156 R CA -0.619 55.280 56.100 -0.335 0.000 0.914 156 R CB 1.770 31.743 30.300 -0.544 0.000 1.191 156 R HN 0.237 nan 8.270 nan 0.000 0.435 157 Y N 3.905 124.109 120.300 -0.159 0.000 2.470 157 Y HA 0.237 4.829 4.550 0.069 0.000 0.341 157 Y C -0.418 175.434 175.900 -0.080 0.000 1.021 157 Y CA -0.784 57.246 58.100 -0.116 0.000 1.025 157 Y CB 1.605 40.012 38.460 -0.089 0.000 1.266 157 Y HN 0.795 nan 8.280 nan 0.000 0.448 158 N N 4.682 123.098 118.700 -0.474 0.000 2.727 158 N HA -0.351 4.431 4.740 0.069 0.000 0.249 158 N C 0.209 175.638 175.510 -0.135 0.000 1.048 158 N CA 1.535 54.408 53.050 -0.296 0.000 0.714 158 N CB -1.069 37.308 38.487 -0.183 0.000 0.959 158 N HN 0.959 nan 8.380 nan 0.000 0.544 159 N N -1.677 116.943 118.700 -0.133 0.000 2.753 159 N HA -0.298 4.483 4.740 0.069 0.000 0.251 159 N C -0.394 175.095 175.510 -0.034 0.000 1.097 159 N CA 0.999 54.003 53.050 -0.077 0.000 0.786 159 N CB -0.176 38.274 38.487 -0.061 0.000 1.137 159 N HN 0.394 nan 8.380 nan 0.000 0.566 160 R N 2.034 122.522 120.500 -0.019 0.000 2.343 160 R HA 0.294 4.675 4.340 0.069 0.000 0.320 160 R C -0.663 175.656 176.300 0.031 0.000 0.956 160 R CA -0.506 55.604 56.100 0.016 0.000 0.836 160 R CB 1.046 31.363 30.300 0.028 0.000 1.151 160 R HN 0.258 nan 8.270 nan 0.000 0.450 161 E N 3.431 123.666 120.200 0.059 0.000 2.338 161 E HA 0.167 4.558 4.350 0.069 0.000 0.272 161 E C -0.728 175.923 176.600 0.086 0.000 1.029 161 E CA -0.378 56.089 56.400 0.111 0.000 0.872 161 E CB 0.673 30.491 29.700 0.196 0.000 1.015 161 E HN 0.444 nan 8.360 nan 0.000 0.417 162 R N 4.078 124.637 120.500 0.098 0.000 2.295 162 R HA 0.345 4.726 4.340 0.069 0.000 0.324 162 R C -0.487 175.818 176.300 0.008 0.000 0.968 162 R CA -0.623 55.498 56.100 0.035 0.000 0.837 162 R CB 1.054 31.368 30.300 0.024 0.000 1.133 162 R HN 0.508 nan 8.270 nan 0.000 0.450 163 L N 4.227 125.394 121.223 -0.094 0.000 2.439 163 L HA 0.269 4.650 4.340 0.069 0.000 0.269 163 L C 0.151 176.866 176.870 -0.259 0.000 1.179 163 L CA -0.209 54.502 54.840 -0.214 0.000 0.828 163 L CB 0.349 42.237 42.059 -0.285 0.000 1.106 163 L HN 0.378 nan 8.230 nan 0.000 0.467 164 L N 2.467 123.441 121.223 -0.415 0.000 2.387 164 L HA 0.398 4.779 4.340 0.069 0.000 0.266 164 L C 0.750 177.039 176.870 -0.969 0.000 1.059 164 L CA -0.373 54.154 54.840 -0.522 0.000 0.801 164 L CB 1.188 43.047 42.059 -0.335 0.000 1.223 164 L HN 0.809 nan 8.230 nan 0.000 0.456 165 N N -0.287 118.040 118.700 -0.622 0.000 1.952 165 N HA -0.006 4.775 4.740 0.069 0.000 0.228 165 N C -0.042 175.399 175.510 -0.115 0.000 1.398 165 N CA -0.416 52.348 53.050 -0.475 0.000 0.817 165 N CB 0.923 39.246 38.487 -0.273 0.000 1.101 165 N HN 0.455 nan 8.380 nan 0.000 0.498 166 K N 1.761 122.134 120.400 -0.045 0.000 2.249 166 K HA 0.264 4.625 4.320 0.069 0.000 0.280 166 K C -0.320 176.384 176.600 0.172 0.000 1.033 166 K CA -0.312 56.004 56.287 0.049 0.000 0.946 166 K CB 0.996 33.506 32.500 0.017 0.000 1.005 166 K HN 0.038 nan 8.250 nan 0.000 0.469 167 M N 4.798 124.471 119.600 0.122 0.000 2.108 167 M HA 0.191 4.712 4.480 0.069 0.000 0.347 167 M C -0.969 175.361 176.300 0.049 0.000 1.326 167 M CA -0.563 54.797 55.300 0.099 0.000 1.126 167 M CB 0.507 33.135 32.600 0.047 0.000 1.606 167 M HN 0.613 nan 8.290 nan 0.000 0.462 168 C N 2.083 121.410 119.300 0.044 0.000 2.889 168 C HA 1.001 5.502 4.460 0.069 0.000 0.307 168 C C 0.638 175.629 174.990 0.002 0.000 1.251 168 C CA -0.297 58.729 59.018 0.014 0.000 1.593 168 C CB 1.418 29.166 27.740 0.015 0.000 2.104 168 C HN 1.099 nan 8.230 nan 0.000 0.476 169 G N 1.208 110.004 108.800 -0.007 0.000 2.306 169 G HA2 0.255 4.256 3.960 0.069 0.000 0.262 169 G HA3 0.255 4.256 3.960 0.069 0.000 0.262 169 G C -1.038 173.874 174.900 0.021 0.000 1.263 169 G CA -0.222 44.883 45.100 0.008 0.000 1.088 169 G HN 0.816 nan 8.290 nan 0.000 0.489 170 T N 1.560 116.158 114.554 0.074 0.000 2.890 170 T HA 0.518 4.909 4.350 0.069 0.000 0.295 170 T C 1.780 176.587 174.700 0.178 0.000 0.993 170 T CA -0.228 61.943 62.100 0.119 0.000 0.979 170 T CB 1.506 70.458 68.868 0.140 0.000 0.967 170 T HN 0.646 nan 8.240 nan 0.000 0.441 171 L N 3.113 124.397 121.223 0.102 0.000 2.058 171 L HA -0.195 4.186 4.340 0.069 0.000 0.226 171 L C -0.631 176.302 176.870 0.106 0.000 1.089 171 L CA 2.096 56.980 54.840 0.073 0.000 0.799 171 L CB -1.309 40.775 42.059 0.042 0.000 0.900 171 L HN 0.473 nan 8.230 nan 0.000 0.442 172 P HA -0.169 nan 4.420 nan 0.000 0.220 172 P C 0.776 177.990 177.300 -0.143 0.000 1.148 172 P CA 1.480 64.548 63.100 -0.053 0.000 0.803 172 P CB -0.017 31.536 31.700 -0.245 0.000 0.782 173 Y N -2.460 117.932 120.300 0.153 0.000 2.458 173 Y HA 0.171 4.732 4.550 0.017 0.000 0.254 173 Y C 1.231 177.302 175.900 0.285 0.000 1.120 173 Y CA -0.308 57.919 58.100 0.212 0.000 1.282 173 Y CB -0.263 38.267 38.460 0.116 0.000 1.109 173 Y HN -0.263 nan 8.280 nan 0.000 0.526 174 V N 1.415 121.479 119.914 0.249 0.000 2.686 174 V HA 0.520 4.681 4.120 0.069 0.000 0.295 174 V C 0.404 176.311 176.094 -0.311 0.000 1.055 174 V CA -0.866 61.445 62.300 0.020 0.000 1.050 174 V CB 0.619 32.403 31.823 -0.065 0.000 0.984 174 V HN 0.244 nan 8.190 nan 0.000 0.482 175 A N 8.525 130.982 122.820 -0.604 0.000 2.407 175 A HA 0.487 4.848 4.320 0.069 0.000 0.248 175 A C -1.016 175.992 177.584 -0.961 0.000 1.082 175 A CA -0.822 50.439 52.037 -1.294 0.000 0.785 175 A CB 0.133 18.676 19.000 -0.761 0.000 1.020 175 A HN 0.781 nan 8.150 nan 0.000 0.489 176 P HA -0.239 nan 4.420 nan 0.000 0.218 176 P C 0.985 178.015 177.300 -0.450 0.000 1.148 176 P CA 1.666 64.359 63.100 -0.678 0.000 0.822 176 P CB 0.050 31.392 31.700 -0.596 0.000 0.784 177 E N 0.372 120.315 120.200 -0.429 0.000 2.204 177 E HA -0.133 4.258 4.350 0.069 0.000 0.195 177 E C 2.101 178.463 176.600 -0.398 0.000 0.990 177 E CA 0.765 56.987 56.400 -0.297 0.000 0.821 177 E CB -1.119 28.461 29.700 -0.200 0.000 0.750 177 E HN 0.256 nan 8.360 nan 0.000 0.477 178 L N 0.389 121.225 121.223 -0.644 0.000 2.131 178 L HA -0.073 4.308 4.340 0.069 0.000 0.210 178 L C 2.517 179.213 176.870 -0.290 0.000 1.092 178 L CA 1.093 55.495 54.840 -0.730 0.000 0.759 178 L CB -0.420 41.244 42.059 -0.659 0.000 0.903 178 L HN 0.213 nan 8.230 nan 0.000 0.435 179 L N -1.144 119.924 121.223 -0.258 0.000 2.477 179 L HA -0.047 4.334 4.340 0.069 0.000 0.220 179 L C 2.291 179.097 176.870 -0.107 0.000 1.106 179 L CA 0.406 55.151 54.840 -0.159 0.000 0.851 179 L CB -0.133 41.814 42.059 -0.187 0.000 0.994 179 L HN 0.167 nan 8.230 nan 0.000 0.462 180 K N -0.332 120.000 120.400 -0.113 0.000 2.370 180 K HA 0.133 4.494 4.320 0.069 0.000 0.194 180 K C 0.356 176.948 176.600 -0.014 0.000 1.070 180 K CA -0.067 56.183 56.287 -0.063 0.000 0.998 180 K CB 0.723 33.178 32.500 -0.076 0.000 0.911 180 K HN 0.011 nan 8.250 nan 0.000 0.533 181 R N 0.339 120.853 120.500 0.023 0.000 2.778 181 R HA 0.245 4.627 4.340 0.069 0.000 0.277 181 R C 0.439 176.822 176.300 0.138 0.000 0.977 181 R CA -0.564 55.585 56.100 0.081 0.000 0.950 181 R CB 1.032 31.401 30.300 0.115 0.000 1.165 181 R HN 0.023 nan 8.270 nan 0.000 0.474 182 R N 0.687 121.229 120.500 0.071 0.000 2.073 182 R HA 0.011 4.393 4.340 0.069 0.000 0.229 182 R C -0.235 176.041 176.300 -0.040 0.000 1.120 182 R CA 1.338 57.456 56.100 0.031 0.000 0.967 182 R CB 0.526 30.818 30.300 -0.014 0.000 0.862 182 R HN 0.566 nan 8.270 nan 0.000 0.436 183 E N -0.813 119.342 120.200 -0.075 0.000 2.277 183 E HA 0.354 4.745 4.350 0.069 0.000 0.266 183 E C -1.395 175.100 176.600 -0.177 0.000 0.901 183 E CA -0.788 55.427 56.400 -0.308 0.000 0.782 183 E CB 1.944 31.498 29.700 -0.243 0.000 1.228 183 E HN 0.036 nan 8.360 nan 0.000 0.424 184 F N -2.156 117.724 119.950 -0.117 0.000 2.719 184 F HA 0.359 4.933 4.527 0.079 0.000 0.309 184 F C -0.668 175.043 175.800 -0.147 0.000 1.138 184 F CA -1.214 56.718 58.000 -0.114 0.000 0.943 184 F CB 0.632 39.593 39.000 -0.064 0.000 1.304 184 F HN 0.299 nan 8.300 nan 0.000 0.445 185 H N 1.343 120.515 119.070 0.170 0.000 2.764 185 H HA 0.424 5.021 4.556 0.068 0.000 0.341 185 H C 0.768 176.122 175.328 0.042 0.000 1.072 185 H CA 0.694 56.773 56.048 0.051 0.000 1.444 185 H CB 1.967 31.739 29.762 0.017 0.000 1.458 185 H HN 0.955 nan 8.280 nan 0.000 0.572 186 A N 3.920 126.720 122.820 -0.033 0.000 1.873 186 A HA -0.156 4.205 4.320 0.069 0.000 0.215 186 A C 2.152 179.526 177.584 -0.350 0.000 1.186 186 A CA 1.401 53.303 52.037 -0.224 0.000 0.616 186 A CB -0.262 18.402 19.000 -0.560 0.000 0.823 186 A HN 0.816 nan 8.150 nan 0.000 0.442 187 E N -0.400 119.458 120.200 -0.570 0.000 2.058 187 E HA -0.170 4.222 4.350 0.069 0.000 0.194 187 E C -0.594 175.973 176.600 -0.055 0.000 0.997 187 E CA 1.650 57.756 56.400 -0.490 0.000 0.801 187 E CB -0.950 28.467 29.700 -0.472 0.000 0.746 187 E HN 0.478 nan 8.360 nan 0.000 0.450 188 P HA -0.120 nan 4.420 nan 0.000 0.220 188 P C 1.301 178.692 177.300 0.151 0.000 1.148 188 P CA 0.853 64.016 63.100 0.104 0.000 0.803 188 P CB 0.129 31.887 31.700 0.097 0.000 0.782 189 V N 0.384 120.348 119.914 0.083 0.000 2.295 189 V HA -0.234 3.927 4.120 0.069 0.000 0.246 189 V C 1.975 178.177 176.094 0.179 0.000 1.049 189 V CA 2.116 64.459 62.300 0.071 0.000 1.024 189 V CB -1.141 30.672 31.823 -0.018 0.000 0.648 189 V HN 0.116 nan 8.190 nan 0.000 0.447 190 D N -0.064 120.442 120.400 0.177 0.000 2.178 190 D HA -0.110 4.571 4.640 0.069 0.000 0.202 190 D C 2.186 178.623 176.300 0.229 0.000 0.974 190 D CA 1.074 55.205 54.000 0.220 0.000 0.841 190 D CB -0.166 40.817 40.800 0.306 0.000 0.953 190 D HN 0.307 nan 8.370 nan 0.000 0.478 191 V N 0.971 121.035 119.914 0.250 0.000 2.295 191 V HA -0.207 3.954 4.120 0.069 0.000 0.246 191 V C 2.206 178.463 176.094 0.271 0.000 1.049 191 V CA 1.337 63.778 62.300 0.235 0.000 1.024 191 V CB -0.443 31.513 31.823 0.221 0.000 0.648 191 V HN 0.397 nan 8.190 nan 0.000 0.447 192 W N 0.983 122.362 121.300 0.131 0.000 2.333 192 W HA -0.230 4.454 4.660 0.040 0.000 0.316 192 W C 2.591 179.203 176.519 0.154 0.000 1.215 192 W CA 2.231 59.659 57.345 0.138 0.000 1.278 192 W CB -0.619 28.905 29.460 0.106 0.000 1.154 192 W HN 0.318 nan 8.180 nan 0.000 0.486 193 S N 0.444 116.412 115.700 0.448 0.000 2.365 193 S HA -0.255 4.257 4.470 0.069 0.000 0.225 193 S C 1.857 176.600 174.600 0.239 0.000 1.039 193 S CA 1.918 60.335 58.200 0.362 0.000 1.033 193 S CB -0.999 62.364 63.200 0.272 0.000 0.887 193 S HN 0.359 nan 8.310 nan 0.000 0.447 194 C N 1.239 120.660 119.300 0.202 0.000 2.422 194 C HA -0.010 4.491 4.460 0.069 0.000 0.279 194 C C 2.875 178.030 174.990 0.275 0.000 1.305 194 C CA 0.425 59.583 59.018 0.233 0.000 1.757 194 C CB -1.820 26.048 27.740 0.213 0.000 1.962 194 C HN 0.743 nan 8.230 nan 0.000 0.499 195 G N 0.664 109.537 108.800 0.122 0.000 2.402 195 G HA2 -0.112 3.890 3.960 0.069 0.000 0.216 195 G HA3 -0.112 3.890 3.960 0.069 0.000 0.216 195 G C 1.389 176.197 174.900 -0.153 0.000 1.162 195 G CA 0.609 45.676 45.100 -0.055 0.000 0.777 195 G HN 0.398 nan 8.290 nan 0.000 0.539 196 I N 0.974 121.453 120.570 -0.151 0.000 2.315 196 I HA -0.085 4.126 4.170 0.069 0.000 0.248 196 I C 2.899 178.989 176.117 -0.044 0.000 1.117 196 I CA 0.657 61.844 61.300 -0.188 0.000 1.404 196 I CB -1.035 36.883 38.000 -0.138 0.000 1.071 196 I HN 0.025 nan 8.210 nan 0.000 0.419 197 V N 0.902 120.899 119.914 0.137 0.000 2.407 197 V HA -0.241 3.921 4.120 0.069 0.000 0.248 197 V C 2.524 178.667 176.094 0.080 0.000 1.055 197 V CA 1.296 63.697 62.300 0.168 0.000 1.049 197 V CB -0.592 31.338 31.823 0.179 0.000 0.662 197 V HN 0.314 nan 8.190 nan 0.000 0.455 198 L N -0.036 121.221 121.223 0.057 0.000 2.046 198 L HA -0.131 4.250 4.340 0.069 0.000 0.208 198 L C 2.426 179.197 176.870 -0.165 0.000 1.077 198 L CA 2.412 57.215 54.840 -0.061 0.000 0.747 198 L CB -1.083 40.808 42.059 -0.280 0.000 0.896 198 L HN 0.327 nan 8.230 nan 0.000 0.432 199 T N 0.060 114.487 114.554 -0.211 0.000 2.684 199 T HA -0.199 4.192 4.350 0.069 0.000 0.267 199 T C 1.919 176.450 174.700 -0.282 0.000 1.036 199 T CA 1.573 63.494 62.100 -0.300 0.000 1.148 199 T CB -0.603 68.011 68.868 -0.423 0.000 0.863 199 T HN 0.551 nan 8.240 nan 0.000 0.436 200 A N 1.527 124.220 122.820 -0.212 0.000 1.883 200 A HA -0.094 4.267 4.320 0.069 0.000 0.217 200 A C 2.364 179.877 177.584 -0.118 0.000 1.186 200 A CA 1.706 53.649 52.037 -0.158 0.000 0.624 200 A CB -0.717 18.257 19.000 -0.044 0.000 0.822 200 A HN 0.474 nan 8.150 nan 0.000 0.444 201 M N -0.857 118.704 119.600 -0.065 0.000 2.213 201 M HA -0.068 4.453 4.480 0.069 0.000 0.263 201 M C 1.743 178.010 176.300 -0.056 0.000 1.062 201 M CA 1.250 56.536 55.300 -0.023 0.000 1.105 201 M CB -0.390 32.251 32.600 0.068 0.000 1.385 201 M HN 0.355 nan 8.290 nan 0.000 0.417 202 L N -1.343 119.811 121.223 -0.115 0.000 2.477 202 L HA 0.122 4.504 4.340 0.069 0.000 0.220 202 L C 2.033 178.808 176.870 -0.159 0.000 1.106 202 L CA 0.166 54.924 54.840 -0.136 0.000 0.851 202 L CB -0.212 41.727 42.059 -0.200 0.000 0.994 202 L HN 0.205 nan 8.230 nan 0.000 0.462 203 A N -1.094 121.607 122.820 -0.198 0.000 2.427 203 A HA 0.448 4.809 4.320 0.069 0.000 0.225 203 A C 1.547 179.011 177.584 -0.200 0.000 1.257 203 A CA 0.547 52.450 52.037 -0.222 0.000 0.985 203 A CB 0.361 19.160 19.000 -0.335 0.000 1.136 203 A HN 0.314 nan 8.150 nan 0.000 0.538 204 G N 0.597 109.288 108.800 -0.181 0.000 2.225 204 G HA2 -0.220 3.782 3.960 0.069 0.000 0.267 204 G HA3 -0.220 3.782 3.960 0.069 0.000 0.267 204 G C -0.162 174.632 174.900 -0.176 0.000 1.024 204 G CA 1.027 46.028 45.100 -0.165 0.000 0.784 204 G HN 1.409 nan 8.290 nan 0.000 0.507 205 E N -1.316 118.750 120.200 -0.223 0.000 2.388 205 E HA 0.634 5.026 4.350 0.069 0.000 0.280 205 E C -0.666 175.731 176.600 -0.338 0.000 1.019 205 E CA -1.377 54.880 56.400 -0.238 0.000 0.806 205 E CB 0.874 30.428 29.700 -0.242 0.000 1.246 205 E HN 0.188 nan 8.360 nan 0.000 0.443 206 L N 2.803 123.831 121.223 -0.326 0.000 2.312 206 L HA 0.338 4.720 4.340 0.069 0.000 0.281 206 L C -1.232 175.297 176.870 -0.568 0.000 1.070 206 L CA -1.819 52.742 54.840 -0.464 0.000 0.805 206 L CB 1.003 42.826 42.059 -0.394 0.000 1.174 206 L HN 0.639 nan 8.230 nan 0.000 0.434 207 P HA -0.104 nan 4.420 nan 0.000 0.217 207 P C -0.730 176.302 177.300 -0.448 0.000 1.150 207 P CA 1.274 63.819 63.100 -0.926 0.000 0.832 207 P CB 0.147 30.932 31.700 -1.525 0.000 0.787 208 W N -2.403 118.855 121.300 -0.071 0.000 3.137 208 W HA 0.421 5.100 4.660 0.032 0.000 0.324 208 W C 0.135 176.622 176.519 -0.053 0.000 1.253 208 W CA -0.889 56.449 57.345 -0.012 0.000 1.183 208 W CB -0.430 29.081 29.460 0.086 0.000 1.424 208 W HN -0.427 nan 8.180 nan 0.000 0.566 209 D N 0.574 121.119 120.400 0.241 0.000 2.178 209 D HA -0.100 4.582 4.640 0.069 0.000 0.202 209 D C 0.346 176.740 176.300 0.157 0.000 0.974 209 D CA 1.592 55.669 54.000 0.129 0.000 0.841 209 D CB 0.368 41.219 40.800 0.086 0.000 0.953 209 D HN 0.562 nan 8.370 nan 0.000 0.478 210 Q N -1.243 118.683 119.800 0.209 0.000 2.594 210 Q HA 0.294 4.675 4.340 0.069 0.000 0.278 210 Q C -3.104 172.739 176.000 -0.261 0.000 0.961 210 Q CA -1.515 54.325 55.803 0.060 0.000 0.844 210 Q CB 2.060 30.777 28.738 -0.035 0.000 1.475 210 Q HN -0.228 nan 8.270 nan 0.000 0.389 211 P HA 0.040 nan 4.420 nan 0.000 0.225 211 P C -0.847 175.747 177.300 -1.177 0.000 1.813 211 P CA 0.231 62.439 63.100 -1.486 0.000 1.013 211 P CB -0.038 30.937 31.700 -1.209 0.000 1.961 212 S N -0.093 115.210 115.700 -0.662 0.000 2.542 212 S HA 0.341 4.852 4.470 0.069 0.000 0.293 212 S C 0.699 175.312 174.600 0.023 0.000 1.089 212 S CA -0.712 57.334 58.200 -0.256 0.000 0.961 212 S CB 1.515 64.619 63.200 -0.160 0.000 1.062 212 S HN -0.017 nan 8.310 nan 0.000 0.483 213 D N 1.709 122.160 120.400 0.085 0.000 2.311 213 D HA -0.094 4.587 4.640 0.069 0.000 0.212 213 D C 1.832 178.172 176.300 0.066 0.000 0.972 213 D CA 1.633 55.698 54.000 0.108 0.000 0.887 213 D CB -0.124 40.710 40.800 0.057 0.000 0.915 213 D HN 0.716 nan 8.370 nan 0.000 0.497 214 S N -0.728 114.994 115.700 0.036 0.000 2.522 214 S HA -0.054 4.457 4.470 0.069 0.000 0.227 214 S C 1.173 175.802 174.600 0.048 0.000 0.986 214 S CA -0.379 57.839 58.200 0.031 0.000 0.929 214 S CB -0.213 62.994 63.200 0.011 0.000 0.769 214 S HN 0.213 nan 8.310 nan 0.000 0.529 215 C N 2.924 122.263 119.300 0.066 0.000 2.281 215 C HA 0.464 4.965 4.460 0.069 0.000 0.336 215 C C 1.837 176.914 174.990 0.146 0.000 1.217 215 C CA -0.565 58.513 59.018 0.101 0.000 1.730 215 C CB 0.096 27.892 27.740 0.093 0.000 2.338 215 C HN 0.659 nan 8.230 nan 0.000 0.521 216 Q N 3.301 123.178 119.800 0.128 0.000 2.077 216 Q HA -0.200 4.182 4.340 0.069 0.000 0.206 216 Q C 1.699 177.811 176.000 0.186 0.000 0.989 216 Q CA 2.502 58.383 55.803 0.129 0.000 0.853 216 Q CB -0.023 28.777 28.738 0.104 0.000 0.907 216 Q HN 0.881 nan 8.270 nan 0.000 0.418 217 E N -1.028 119.323 120.200 0.251 0.000 2.085 217 E HA -0.192 4.200 4.350 0.069 0.000 0.194 217 E C 1.660 178.581 176.600 0.536 0.000 0.994 217 E CA 1.419 58.045 56.400 0.377 0.000 0.801 217 E CB -0.558 29.391 29.700 0.415 0.000 0.743 217 E HN 0.516 nan 8.360 nan 0.000 0.453 218 Y N 0.894 121.350 120.300 0.260 0.000 2.200 218 Y HA -0.142 4.458 4.550 0.083 0.000 0.290 218 Y C 2.241 178.175 175.900 0.056 0.000 1.137 218 Y CA 1.401 59.473 58.100 -0.047 0.000 1.163 218 Y CB -0.295 37.883 38.460 -0.470 0.000 0.988 218 Y HN -0.062 nan 8.280 nan 0.000 0.518 219 S N 0.198 115.911 115.700 0.021 0.000 2.382 219 S HA -0.184 4.328 4.470 0.069 0.000 0.228 219 S C 1.555 176.132 174.600 -0.037 0.000 1.027 219 S CA 1.383 59.542 58.200 -0.068 0.000 0.991 219 S CB -0.344 62.862 63.200 0.011 0.000 0.823 219 S HN 0.537 nan 8.310 nan 0.000 0.469 220 D N 0.434 120.882 120.400 0.080 0.000 2.117 220 D HA -0.118 4.564 4.640 0.069 0.000 0.197 220 D C 1.521 177.867 176.300 0.076 0.000 0.987 220 D CA 0.690 54.743 54.000 0.088 0.000 0.829 220 D CB -0.311 40.583 40.800 0.156 0.000 0.961 220 D HN 0.555 nan 8.370 nan 0.000 0.460 221 W N 2.075 123.358 121.300 -0.028 0.000 2.355 221 W HA -0.185 4.526 4.660 0.086 0.000 0.309 221 W C 1.625 177.995 176.519 -0.248 0.000 1.206 221 W CA 1.030 58.286 57.345 -0.149 0.000 1.284 221 W CB 0.006 29.509 29.460 0.073 0.000 1.145 221 W HN -0.041 nan 8.180 nan 0.000 0.502 222 K N 0.323 120.512 120.400 -0.352 0.000 2.209 222 K HA -0.165 4.197 4.320 0.069 0.000 0.204 222 K C 1.534 177.934 176.600 -0.334 0.000 1.048 222 K CA 1.516 57.537 56.287 -0.443 0.000 0.940 222 K CB -0.291 31.967 32.500 -0.402 0.000 0.729 222 K HN 0.243 nan 8.250 nan 0.000 0.451 223 E N 0.759 120.818 120.200 -0.236 0.000 2.489 223 E HA 0.007 4.398 4.350 0.069 0.000 0.193 223 E C -0.521 175.970 176.600 -0.182 0.000 1.057 223 E CA -0.008 56.295 56.400 -0.161 0.000 0.866 223 E CB 0.150 29.802 29.700 -0.081 0.000 0.916 223 E HN 0.123 nan 8.360 nan 0.000 0.500 224 K N 0.723 120.941 120.400 -0.305 0.000 3.071 224 K HA -0.210 4.151 4.320 0.069 0.000 0.265 224 K C -0.634 175.854 176.600 -0.186 0.000 1.060 224 K CA 0.570 56.668 56.287 -0.315 0.000 0.767 224 K CB -1.297 31.043 32.500 -0.267 0.000 1.241 224 K HN 0.114 nan 8.250 nan 0.000 0.486 225 K N 1.251 121.530 120.400 -0.201 0.000 2.502 225 K HA 0.021 4.383 4.320 0.069 0.000 0.244 225 K C 1.199 177.550 176.600 -0.414 0.000 1.249 225 K CA 0.432 56.469 56.287 -0.416 0.000 1.193 225 K CB -0.004 32.205 32.500 -0.485 0.000 1.674 225 K HN 0.275 nan 8.250 nan 0.000 0.302 226 T N -2.337 112.130 114.554 -0.144 0.000 3.163 226 T HA -0.127 4.265 4.350 0.069 0.000 0.260 226 T C 1.390 176.177 174.700 0.145 0.000 1.156 226 T CA 0.354 62.512 62.100 0.097 0.000 1.072 226 T CB -0.512 68.452 68.868 0.159 0.000 0.937 226 T HN 0.536 nan 8.240 nan 0.000 0.528 227 Y N 0.333 120.740 120.300 0.177 0.000 2.529 227 Y HA 0.579 5.173 4.550 0.073 0.000 0.290 227 Y C 0.467 176.445 175.900 0.131 0.000 1.177 227 Y CA -1.435 56.741 58.100 0.127 0.000 1.305 227 Y CB -0.638 37.871 38.460 0.081 0.000 1.047 227 Y HN 0.160 nan 8.280 nan 0.000 0.522 228 L N 1.097 122.296 121.223 -0.041 0.000 2.358 228 L HA 0.327 4.709 4.340 0.069 0.000 0.268 228 L C 0.042 176.934 176.870 0.037 0.000 1.032 228 L CA -1.072 53.793 54.840 0.042 0.000 0.805 228 L CB 0.673 42.722 42.059 -0.017 0.000 1.253 228 L HN 0.082 nan 8.230 nan 0.000 0.452 229 N N 2.112 120.781 118.700 -0.052 0.000 2.482 229 N HA 0.129 4.911 4.740 0.069 0.000 0.260 229 N C -1.755 173.481 175.510 -0.456 0.000 1.236 229 N CA -0.978 51.947 53.050 -0.209 0.000 0.938 229 N CB 0.968 39.353 38.487 -0.169 0.000 1.128 229 N HN 0.416 nan 8.380 nan 0.000 0.448 230 P HA 0.041 nan 4.420 nan 0.000 0.251 230 P C 0.692 177.645 177.300 -0.578 0.000 1.223 230 P CA 0.471 63.146 63.100 -0.707 0.000 0.796 230 P CB 0.076 31.274 31.700 -0.837 0.000 1.068 231 W N 3.101 124.329 121.300 -0.119 0.000 2.325 231 W HA -0.168 4.531 4.660 0.066 0.000 0.299 231 W C 2.282 178.777 176.519 -0.040 0.000 1.215 231 W CA 1.111 58.411 57.345 -0.074 0.000 1.244 231 W CB -1.023 28.456 29.460 0.031 0.000 1.140 231 W HN 0.067 nan 8.180 nan 0.000 0.523 232 K N 1.069 121.542 120.400 0.122 0.000 2.362 232 K HA -0.035 4.326 4.320 0.069 0.000 0.200 232 K C 1.439 178.056 176.600 0.029 0.000 1.046 232 K CA 1.251 57.596 56.287 0.095 0.000 0.952 232 K CB -0.391 32.167 32.500 0.097 0.000 0.753 232 K HN 0.135 nan 8.250 nan 0.000 0.466 233 K N 0.742 121.122 120.400 -0.033 0.000 2.400 233 K HA 0.182 4.543 4.320 0.069 0.000 0.194 233 K C 0.265 176.828 176.600 -0.061 0.000 1.033 233 K CA 0.165 56.417 56.287 -0.058 0.000 1.021 233 K CB 0.171 32.607 32.500 -0.106 0.000 0.808 233 K HN 0.179 nan 8.250 nan 0.000 0.505 234 I N 1.711 122.253 120.570 -0.048 0.000 2.353 234 I HA 0.052 4.263 4.170 0.069 0.000 0.293 234 I C 0.144 176.235 176.117 -0.043 0.000 0.992 234 I CA -0.827 60.430 61.300 -0.072 0.000 1.268 234 I CB 1.125 39.079 38.000 -0.076 0.000 1.387 234 I HN 0.022 nan 8.210 nan 0.000 0.478 235 D N 3.346 123.702 120.400 -0.074 0.000 2.378 235 D HA -0.052 4.630 4.640 0.069 0.000 0.238 235 D C 1.415 177.690 176.300 -0.041 0.000 1.180 235 D CA 0.310 54.287 54.000 -0.040 0.000 0.895 235 D CB 1.048 41.832 40.800 -0.027 0.000 1.192 235 D HN 0.617 nan 8.370 nan 0.000 0.438 236 S N 1.908 117.612 115.700 0.007 0.000 2.383 236 S HA -0.243 4.269 4.470 0.069 0.000 0.229 236 S C 1.984 176.594 174.600 0.018 0.000 1.030 236 S CA 0.995 59.212 58.200 0.028 0.000 1.002 236 S CB -0.672 62.553 63.200 0.043 0.000 0.829 236 S HN 0.555 nan 8.310 nan 0.000 0.467 237 A N 3.594 126.427 122.820 0.021 0.000 1.835 237 A HA 0.060 4.422 4.320 0.069 0.000 0.215 237 A C 0.557 178.085 177.584 -0.094 0.000 1.199 237 A CA 1.496 53.578 52.037 0.075 0.000 0.615 237 A CB -1.746 17.405 19.000 0.252 0.000 0.838 237 A HN 0.617 nan 8.150 nan 0.000 0.444 238 P HA -0.119 nan 4.420 nan 0.000 0.218 238 P C 1.593 178.632 177.300 -0.434 0.000 1.149 238 P CA 0.971 63.481 63.100 -0.984 0.000 0.817 238 P CB -0.137 30.605 31.700 -1.598 0.000 0.785 239 L N 0.237 121.330 121.223 -0.216 0.000 2.141 239 L HA -0.021 4.361 4.340 0.069 0.000 0.209 239 L C 2.482 179.401 176.870 0.082 0.000 1.094 239 L CA 1.759 56.571 54.840 -0.046 0.000 0.763 239 L CB -1.491 40.604 42.059 0.060 0.000 0.908 239 L HN -0.101 nan 8.230 nan 0.000 0.437 240 A N -0.680 122.200 122.820 0.100 0.000 1.902 240 A HA -0.189 4.173 4.320 0.069 0.000 0.217 240 A C 2.210 179.876 177.584 0.136 0.000 1.181 240 A CA 1.807 53.941 52.037 0.161 0.000 0.623 240 A CB -0.944 18.117 19.000 0.101 0.000 0.818 240 A HN 0.469 nan 8.150 nan 0.000 0.443 241 L N -0.150 121.115 121.223 0.070 0.000 2.017 241 L HA -0.093 4.288 4.340 0.069 0.000 0.208 241 L C 2.231 179.124 176.870 0.038 0.000 1.073 241 L CA 1.699 56.586 54.840 0.078 0.000 0.745 241 L CB -0.579 41.530 42.059 0.084 0.000 0.894 241 L HN 0.391 nan 8.230 nan 0.000 0.432 242 L N -1.115 120.080 121.223 -0.046 0.000 2.127 242 L HA -0.241 4.140 4.340 0.069 0.000 0.211 242 L C 2.607 179.518 176.870 0.068 0.000 1.089 242 L CA 1.003 55.795 54.840 -0.081 0.000 0.757 242 L CB -0.901 41.054 42.059 -0.175 0.000 0.899 242 L HN 0.430 nan 8.230 nan 0.000 0.434 243 H N 0.369 119.530 119.070 0.153 0.000 2.456 243 H HA -0.107 4.492 4.556 0.073 0.000 0.296 243 H C 2.035 177.412 175.328 0.082 0.000 1.079 243 H CA 1.214 57.331 56.048 0.113 0.000 1.322 243 H CB 0.248 29.972 29.762 -0.063 0.000 1.388 243 H HN 0.371 nan 8.280 nan 0.000 0.538 244 K N -0.241 120.268 120.400 0.182 0.000 2.262 244 K HA 0.084 4.445 4.320 0.069 0.000 0.200 244 K C 2.063 178.743 176.600 0.135 0.000 1.049 244 K CA 0.268 56.637 56.287 0.137 0.000 0.979 244 K CB 0.646 33.215 32.500 0.115 0.000 0.773 244 K HN 0.169 nan 8.250 nan 0.000 0.474 245 I N 0.832 121.466 120.570 0.106 0.000 2.429 245 I HA -0.113 4.099 4.170 0.069 0.000 0.247 245 I C 0.911 177.041 176.117 0.021 0.000 1.099 245 I CA 0.678 62.024 61.300 0.076 0.000 1.422 245 I CB 0.171 38.183 38.000 0.019 0.000 1.112 245 I HN 0.000 nan 8.210 nan 0.000 0.430 246 L N 2.540 123.718 121.223 -0.074 0.000 2.727 246 L HA 0.176 4.557 4.340 0.069 0.000 0.237 246 L C -0.560 176.543 176.870 0.389 0.000 1.370 246 L CA -0.269 54.413 54.840 -0.263 0.000 1.248 246 L CB -0.404 41.404 42.059 -0.419 0.000 1.556 246 L HN -0.038 nan 8.230 nan 0.000 0.420 247 V N 0.593 120.779 119.914 0.452 0.000 2.394 247 V HA 0.049 4.211 4.120 0.069 0.000 0.282 247 V C 1.302 177.711 176.094 0.525 0.000 1.031 247 V CA -0.325 62.219 62.300 0.406 0.000 0.881 247 V CB 1.881 33.850 31.823 0.245 0.000 0.982 247 V HN 0.544 nan 8.190 nan 0.000 0.451 248 E N 4.462 124.905 120.200 0.405 0.000 2.058 248 E HA -0.222 4.170 4.350 0.069 0.000 0.194 248 E C 1.167 177.851 176.600 0.140 0.000 0.997 248 E CA 1.211 57.777 56.400 0.277 0.000 0.801 248 E CB 0.053 29.871 29.700 0.197 0.000 0.746 248 E HN 0.796 nan 8.360 nan 0.000 0.450 249 N N 0.935 119.709 118.700 0.125 0.000 2.416 249 N HA 0.011 4.793 4.740 0.069 0.000 0.265 249 N C -1.729 173.844 175.510 0.106 0.000 1.195 249 N CA -1.153 51.948 53.050 0.086 0.000 0.943 249 N CB 1.019 39.546 38.487 0.067 0.000 1.115 249 N HN 0.056 nan 8.380 nan 0.000 0.481 250 P HA -0.110 nan 4.420 nan 0.000 0.219 250 P C 0.687 178.038 177.300 0.084 0.000 1.146 250 P CA 1.089 64.250 63.100 0.102 0.000 0.808 250 P CB 0.320 32.072 31.700 0.088 0.000 0.779 251 S N -0.213 115.529 115.700 0.069 0.000 2.461 251 S HA 0.093 4.605 4.470 0.069 0.000 0.228 251 S C 2.057 176.683 174.600 0.042 0.000 1.005 251 S CA 0.964 59.188 58.200 0.039 0.000 0.942 251 S CB -0.435 62.790 63.200 0.042 0.000 0.776 251 S HN 0.231 nan 8.310 nan 0.000 0.514 252 A N 0.993 123.851 122.820 0.062 0.000 2.169 252 A HA 0.250 4.611 4.320 0.069 0.000 0.210 252 A C 1.077 178.711 177.584 0.084 0.000 1.168 252 A CA -0.194 51.880 52.037 0.062 0.000 0.813 252 A CB -0.089 18.946 19.000 0.059 0.000 0.861 252 A HN 0.337 nan 8.150 nan 0.000 0.481 253 R N 0.432 121.001 120.500 0.114 0.000 2.640 253 R HA 0.218 4.599 4.340 0.069 0.000 0.270 253 R C 0.003 176.372 176.300 0.114 0.000 1.024 253 R CA -0.144 56.045 56.100 0.148 0.000 1.085 253 R CB 0.156 30.578 30.300 0.203 0.000 0.963 253 R HN 0.452 nan 8.270 nan 0.000 0.426 254 I N 3.235 123.876 120.570 0.119 0.000 2.813 254 I HA -0.035 4.176 4.170 0.069 0.000 0.287 254 I C 0.373 176.549 176.117 0.098 0.000 1.196 254 I CA 0.410 61.769 61.300 0.098 0.000 1.421 254 I CB 0.821 38.883 38.000 0.103 0.000 1.365 254 I HN 0.821 nan 8.210 nan 0.000 0.591 255 T N 4.169 118.766 114.554 0.073 0.000 2.912 255 T HA 0.378 4.769 4.350 0.069 0.000 0.280 255 T C 1.335 176.073 174.700 0.062 0.000 0.989 255 T CA -0.713 61.429 62.100 0.070 0.000 0.995 255 T CB 1.449 70.347 68.868 0.049 0.000 1.077 255 T HN 0.543 nan 8.240 nan 0.000 0.531 256 I N 0.880 121.489 120.570 0.064 0.000 2.226 256 I HA -0.044 4.168 4.170 0.069 0.000 0.245 256 I C -0.725 175.379 176.117 -0.021 0.000 1.100 256 I CA 0.896 62.210 61.300 0.023 0.000 1.374 256 I CB -1.320 36.698 38.000 0.029 0.000 1.057 256 I HN 0.509 nan 8.210 nan 0.000 0.413 257 P HA -0.168 nan 4.420 nan 0.000 0.216 257 P C 0.950 178.235 177.300 -0.025 0.000 1.150 257 P CA 1.506 64.600 63.100 -0.010 0.000 0.843 257 P CB -0.017 31.692 31.700 0.015 0.000 0.787 258 D N -1.450 118.947 120.400 -0.005 0.000 2.249 258 D HA 0.018 4.700 4.640 0.069 0.000 0.205 258 D C 1.948 178.239 176.300 -0.014 0.000 0.962 258 D CA 0.578 54.580 54.000 0.003 0.000 0.860 258 D CB -0.351 40.466 40.800 0.028 0.000 0.955 258 D HN 0.202 nan 8.370 nan 0.000 0.505 259 I N 0.932 121.480 120.570 -0.038 0.000 2.286 259 I HA -0.221 3.990 4.170 0.069 0.000 0.248 259 I C 2.066 177.979 176.117 -0.341 0.000 1.115 259 I CA 1.019 62.281 61.300 -0.064 0.000 1.392 259 I CB -0.057 37.942 38.000 -0.002 0.000 1.065 259 I HN -0.115 nan 8.210 nan 0.000 0.418 260 K N 0.796 120.944 120.400 -0.419 0.000 2.362 260 K HA -0.126 4.236 4.320 0.069 0.000 0.200 260 K C 1.574 178.093 176.600 -0.134 0.000 1.046 260 K CA 0.911 56.885 56.287 -0.521 0.000 0.952 260 K CB 0.033 32.385 32.500 -0.246 0.000 0.753 260 K HN 0.338 nan 8.250 nan 0.000 0.466 261 K N 0.617 120.988 120.400 -0.050 0.000 2.353 261 K HA 0.008 4.370 4.320 0.069 0.000 0.195 261 K C -0.051 176.604 176.600 0.092 0.000 1.031 261 K CA -0.121 56.189 56.287 0.039 0.000 1.079 261 K CB 0.297 32.815 32.500 0.029 0.000 0.857 261 K HN 0.114 nan 8.250 nan 0.000 0.535 262 D N 1.120 121.590 120.400 0.117 0.000 2.443 262 D HA -0.054 4.628 4.640 0.069 0.000 0.239 262 D C 1.205 177.649 176.300 0.240 0.000 1.136 262 D CA 0.075 54.189 54.000 0.191 0.000 0.879 262 D CB 0.962 41.912 40.800 0.250 0.000 1.195 262 D HN -0.044 nan 8.370 nan 0.000 0.443 263 R N 2.803 123.429 120.500 0.209 0.000 2.083 263 R HA -0.172 4.209 4.340 0.069 0.000 0.237 263 R C 1.739 178.179 176.300 0.234 0.000 1.137 263 R CA 1.630 57.844 56.100 0.190 0.000 0.951 263 R CB -0.396 29.999 30.300 0.159 0.000 0.851 263 R HN 0.802 nan 8.270 nan 0.000 0.434 264 W N 0.251 121.625 121.300 0.122 0.000 2.388 264 W HA -0.230 4.473 4.660 0.071 0.000 0.294 264 W C 1.811 178.422 176.519 0.154 0.000 1.212 264 W CA 1.489 58.894 57.345 0.100 0.000 1.271 264 W CB -0.601 28.894 29.460 0.058 0.000 1.126 264 W HN 0.190 nan 8.180 nan 0.000 0.535 265 Y N 1.454 121.818 120.300 0.105 0.000 2.207 265 Y HA -0.257 4.333 4.550 0.067 0.000 0.287 265 Y C 1.850 177.759 175.900 0.015 0.000 1.156 265 Y CA 2.365 60.487 58.100 0.038 0.000 1.182 265 Y CB -0.520 38.094 38.460 0.256 0.000 0.979 265 Y HN -0.070 nan 8.280 nan 0.000 0.521 266 N N 0.457 119.235 118.700 0.129 0.000 2.270 266 N HA 0.002 4.784 4.740 0.069 0.000 0.198 266 N C -0.272 175.212 175.510 -0.043 0.000 1.117 266 N CA 0.100 53.177 53.050 0.044 0.000 0.845 266 N CB 0.160 38.714 38.487 0.113 0.000 0.980 266 N HN 0.259 nan 8.380 nan 0.000 0.486 267 K N 2.438 122.764 120.400 -0.124 0.000 2.339 267 K HA 0.216 4.578 4.320 0.069 0.000 0.286 267 K C -2.616 173.897 176.600 -0.146 0.000 1.050 267 K CA -1.472 54.747 56.287 -0.113 0.000 0.956 267 K CB 0.795 33.231 32.500 -0.106 0.000 0.990 267 K HN -0.196 nan 8.250 nan 0.000 0.475 268 P HA 0.021 nan 4.420 nan 0.000 0.271 268 P C -0.490 176.765 177.300 -0.076 0.000 1.233 268 P CA 0.174 63.230 63.100 -0.073 0.000 0.764 268 P CB 0.597 32.272 31.700 -0.041 0.000 0.825 269 L N 1.184 122.350 121.223 -0.094 0.000 2.877 269 L HA 0.268 4.649 4.340 0.069 0.000 0.275 269 L C 0.576 177.403 176.870 -0.072 0.000 1.027 269 L CA -0.026 54.768 54.840 -0.077 0.000 1.135 269 L CB -0.012 41.988 42.059 -0.099 0.000 2.080 269 L HN 0.111 nan 8.230 nan 0.000 0.560 270 K N 2.039 122.383 120.400 -0.094 0.000 2.240 270 K HA 0.306 4.667 4.320 0.069 0.000 0.271 270 K C -0.488 176.071 176.600 -0.068 0.000 1.018 270 K CA -0.316 55.917 56.287 -0.089 0.000 0.874 270 K CB 0.812 33.236 32.500 -0.126 0.000 1.098 270 K HN -0.249 nan 8.250 nan 0.000 0.458 271 K N 2.090 122.456 120.400 -0.056 0.000 2.295 271 K HA 0.218 4.580 4.320 0.069 0.000 0.270 271 K C 0.579 177.151 176.600 -0.047 0.000 1.011 271 K CA -0.187 56.074 56.287 -0.044 0.000 0.953 271 K CB 0.826 33.306 32.500 -0.035 0.000 0.956 271 K HN 0.895 nan 8.250 nan 0.000 0.477 272 G N 0.547 109.324 108.800 -0.038 0.000 2.699 272 G HA2 0.290 4.292 3.960 0.069 0.000 0.246 272 G HA3 0.290 4.292 3.960 0.069 0.000 0.246 272 G C 0.074 174.954 174.900 -0.034 0.000 1.219 272 G CA -0.070 45.009 45.100 -0.036 0.000 0.866 272 G HN 0.675 nan 8.290 nan 0.000 0.572 273 A N 0.000 122.801 122.820 -0.031 0.000 2.254 273 A HA 0.000 4.361 4.320 0.069 0.000 0.244 273 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 273 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486