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 1ki2_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSHAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSXX XXXXXXXXXX XNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.384 176.300 0.141 0.000 1.140 46 M CA 0.000 55.348 55.300 0.080 0.000 0.988 46 M CB 0.000 32.624 32.600 0.041 0.000 1.302 47 P HA 0.763 nan 4.420 nan 0.000 0.272 47 P C -0.149 177.214 177.300 0.106 0.000 1.230 47 P CA 0.395 63.547 63.100 0.087 0.000 0.788 47 P CB 1.182 32.916 31.700 0.057 0.000 0.949 48 T N -0.972 113.605 114.554 0.040 0.000 2.907 48 T HA 0.595 4.945 4.350 0.000 0.000 0.292 48 T C -0.643 174.053 174.700 -0.006 0.000 1.043 48 T CA -0.857 61.234 62.100 -0.015 0.000 1.003 48 T CB 1.512 70.311 68.868 -0.114 0.000 1.084 48 T HN 0.332 nan 8.240 nan 0.000 0.483 49 L N 1.956 123.180 121.223 0.001 0.000 2.342 49 L HA 0.766 5.106 4.340 0.000 0.000 0.271 49 L C -1.362 175.519 176.870 0.018 0.000 1.008 49 L CA -1.216 53.635 54.840 0.018 0.000 0.818 49 L CB 1.746 43.835 42.059 0.050 0.000 1.296 49 L HN 0.792 nan 8.230 nan 0.000 0.427 50 L N 5.030 126.263 121.223 0.018 0.000 2.376 50 L HA 0.570 4.910 4.340 0.000 0.000 0.275 50 L C -1.097 175.800 176.870 0.046 0.000 0.987 50 L CA -0.423 54.431 54.840 0.023 0.000 0.828 50 L CB 1.467 43.520 42.059 -0.011 0.000 1.249 50 L HN 0.779 nan 8.230 nan 0.000 0.409 51 R N 3.516 124.074 120.500 0.097 0.000 2.445 51 R HA 0.741 5.082 4.340 0.000 0.000 0.308 51 R C -1.245 175.110 176.300 0.092 0.000 0.961 51 R CA -0.596 55.577 56.100 0.123 0.000 0.862 51 R CB 2.504 32.936 30.300 0.220 0.000 1.144 51 R HN 0.414 nan 8.270 nan 0.000 0.447 52 V N 4.114 124.038 119.914 0.016 0.000 2.638 52 V HA 0.355 4.475 4.120 0.000 0.000 0.306 52 V C -1.338 174.759 176.094 0.005 0.000 1.052 52 V CA -0.866 61.468 62.300 0.056 0.000 0.885 52 V CB 1.771 33.608 31.823 0.024 0.000 0.999 52 V HN 0.643 nan 8.190 nan 0.000 0.424 53 Y N 4.396 124.814 120.300 0.197 0.000 2.356 53 Y HA 0.523 5.074 4.550 0.000 0.000 0.334 53 Y C 0.223 176.226 175.900 0.170 0.000 0.958 53 Y CA -0.909 57.316 58.100 0.208 0.000 1.196 53 Y CB 1.369 39.927 38.460 0.164 0.000 1.137 53 Y HN 0.384 nan 8.280 nan 0.000 0.485 54 I N 4.251 124.991 120.570 0.283 0.000 2.294 54 I HA 0.146 4.316 4.170 0.000 0.000 0.295 54 I C 0.065 176.296 176.117 0.190 0.000 1.098 54 I CA 0.150 61.578 61.300 0.214 0.000 1.277 54 I CB 0.049 38.158 38.000 0.181 0.000 1.434 54 I HN 0.666 nan 8.210 nan 0.000 0.498 55 D N 3.662 124.152 120.400 0.151 0.000 2.525 55 D HA 0.816 5.456 4.640 0.000 0.000 0.249 55 D C 0.048 176.266 176.300 -0.137 0.000 1.072 55 D CA 0.052 54.097 54.000 0.075 0.000 1.067 55 D CB 3.212 44.114 40.800 0.170 0.000 1.282 55 D HN 0.656 nan 8.370 nan 0.000 0.587 56 G N 0.170 108.662 108.800 -0.514 0.000 2.359 56 G HA2 0.078 4.039 3.960 0.000 0.000 0.303 56 G HA3 0.078 4.039 3.960 0.000 0.000 0.303 56 G C -3.094 171.343 174.900 -0.772 0.000 1.293 56 G CA -0.967 43.579 45.100 -0.924 0.000 0.964 56 G HN 0.313 nan 8.290 nan 0.000 0.531 57 P HA 0.317 nan 4.420 nan 0.000 0.272 57 P C -0.056 177.405 177.300 0.269 0.000 1.240 57 P CA -0.172 62.995 63.100 0.113 0.000 0.791 57 P CB 0.083 31.978 31.700 0.325 0.000 0.978 58 H N -0.909 118.319 119.070 0.263 0.000 2.690 58 H HA 0.452 5.008 4.556 0.000 0.000 0.365 58 H C 0.899 176.363 175.328 0.226 0.000 1.142 58 H CA -0.708 55.465 56.048 0.208 0.000 1.417 58 H CB -0.143 29.765 29.762 0.243 0.000 1.446 58 H HN 0.745 nan 8.280 nan 0.000 0.599 59 G N 2.284 111.128 108.800 0.073 0.000 2.165 59 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 59 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 59 G C 0.280 175.098 174.900 -0.137 0.000 1.035 59 G CA 0.346 45.449 45.100 0.004 0.000 0.744 59 G HN 0.674 nan 8.290 nan 0.000 0.501 60 M N -0.706 118.735 119.600 -0.266 0.000 2.304 60 M HA 0.363 4.843 4.480 0.000 0.000 0.281 60 M C 1.701 177.820 176.300 -0.301 0.000 1.014 60 M CA 0.970 56.011 55.300 -0.431 0.000 1.054 60 M CB 0.989 33.171 32.600 -0.698 0.000 1.551 60 M HN 1.252 nan 8.290 nan 0.000 0.548 61 G N 1.533 110.214 108.800 -0.197 0.000 2.135 61 G HA2 -0.205 3.756 3.960 0.000 0.000 0.183 61 G HA3 -0.205 3.756 3.960 0.000 0.000 0.183 61 G C 0.616 175.494 174.900 -0.037 0.000 1.004 61 G CA 0.258 45.324 45.100 -0.056 0.000 0.677 61 G HN 0.410 nan 8.290 nan 0.000 0.512 62 K N 0.054 120.354 120.400 -0.167 0.000 2.032 62 K HA -0.119 4.202 4.320 0.000 0.000 0.209 62 K C 2.896 179.529 176.600 0.055 0.000 1.048 62 K CA 2.111 58.362 56.287 -0.060 0.000 0.927 62 K CB -0.518 31.925 32.500 -0.095 0.000 0.712 62 K HN 0.617 nan 8.250 nan 0.000 0.441 63 T N -0.413 114.179 114.554 0.062 0.000 2.684 63 T HA -0.181 4.169 4.350 0.000 0.000 0.267 63 T C 2.110 176.820 174.700 0.017 0.000 1.036 63 T CA 2.032 64.185 62.100 0.088 0.000 1.148 63 T CB -0.927 68.017 68.868 0.127 0.000 0.863 63 T HN 0.108 nan 8.240 nan 0.000 0.436 64 T N 2.604 117.173 114.554 0.026 0.000 2.595 64 T HA -0.160 4.190 4.350 0.000 0.000 0.264 64 T C 2.481 177.169 174.700 -0.020 0.000 1.058 64 T CA 2.667 64.770 62.100 0.006 0.000 1.166 64 T CB -1.339 67.545 68.868 0.026 0.000 0.863 64 T HN 0.834 nan 8.240 nan 0.000 0.415 65 T N 1.059 115.630 114.554 0.028 0.000 2.653 65 T HA -0.218 4.132 4.350 0.000 0.000 0.268 65 T C 2.051 176.715 174.700 -0.060 0.000 1.035 65 T CA 2.109 64.218 62.100 0.015 0.000 1.154 65 T CB -1.443 67.489 68.868 0.105 0.000 0.862 65 T HN 0.365 nan 8.240 nan 0.000 0.441 66 T N 1.673 116.174 114.554 -0.088 0.000 2.746 66 T HA -0.115 4.235 4.350 0.000 0.000 0.267 66 T C 2.227 176.684 174.700 -0.406 0.000 1.039 66 T CA 1.340 63.296 62.100 -0.239 0.000 1.142 66 T CB -0.360 68.342 68.868 -0.278 0.000 0.866 66 T HN 0.348 nan 8.240 nan 0.000 0.444 67 Q N 0.681 120.265 119.800 -0.360 0.000 2.050 67 Q HA 0.016 4.357 4.340 0.000 0.000 0.202 67 Q C 2.536 178.424 176.000 -0.187 0.000 0.980 67 Q CA 1.160 56.776 55.803 -0.311 0.000 0.840 67 Q CB -0.682 27.968 28.738 -0.146 0.000 0.898 67 Q HN 0.506 nan 8.270 nan 0.000 0.424 68 L N 0.098 121.246 121.223 -0.126 0.000 1.994 68 L HA -0.218 4.122 4.340 0.000 0.000 0.208 68 L C 2.425 179.238 176.870 -0.095 0.000 1.071 68 L CA 0.773 55.561 54.840 -0.086 0.000 0.745 68 L CB -0.642 41.382 42.059 -0.059 0.000 0.892 68 L HN 0.218 nan 8.230 nan 0.000 0.431 69 L N -0.260 120.897 121.223 -0.110 0.000 2.079 69 L HA -0.175 4.165 4.340 0.000 0.000 0.210 69 L C 2.288 179.094 176.870 -0.108 0.000 1.081 69 L CA 1.660 56.439 54.840 -0.102 0.000 0.752 69 L CB -0.405 41.591 42.059 -0.106 0.000 0.896 69 L HN -0.037 nan 8.230 nan 0.000 0.433 70 V N -0.199 119.628 119.914 -0.146 0.000 2.809 70 V HA -0.155 3.965 4.120 0.000 0.000 0.256 70 V C 2.652 178.697 176.094 -0.082 0.000 1.080 70 V CA 1.217 63.442 62.300 -0.124 0.000 1.102 70 V CB -1.257 30.463 31.823 -0.173 0.000 0.705 70 V HN 0.589 nan 8.190 nan 0.000 0.475 71 A N -0.434 122.339 122.820 -0.079 0.000 2.119 71 A HA 0.095 4.415 4.320 0.000 0.000 0.217 71 A C 0.972 178.529 177.584 -0.045 0.000 1.153 71 A CA 0.461 52.466 52.037 -0.054 0.000 0.692 71 A CB -0.352 18.619 19.000 -0.049 0.000 0.799 71 A HN 0.410 nan 8.150 nan 0.000 0.458 72 L N 0.445 121.638 121.223 -0.050 0.000 2.433 72 L HA 0.524 4.865 4.340 0.000 0.000 0.275 72 L C 0.753 177.600 176.870 -0.039 0.000 1.128 72 L CA 1.000 55.815 54.840 -0.043 0.000 0.875 72 L CB 0.231 42.262 42.059 -0.047 0.000 1.171 72 L HN 0.328 nan 8.230 nan 0.000 0.463 78 I N 0.460 121.003 120.570 -0.046 0.000 2.392 78 I HA 0.464 4.634 4.170 0.000 0.000 0.295 78 I C -0.056 176.029 176.117 -0.053 0.000 0.985 78 I CA -0.648 60.620 61.300 -0.054 0.000 1.221 78 I CB 1.700 39.666 38.000 -0.057 0.000 1.366 78 I HN 0.278 nan 8.210 nan 0.000 0.467 79 V N 5.910 125.782 119.914 -0.070 0.000 2.709 79 V HA 0.359 4.480 4.120 0.000 0.000 0.308 79 V C -1.321 174.731 176.094 -0.071 0.000 1.062 79 V CA -0.869 61.384 62.300 -0.078 0.000 0.901 79 V CB 1.898 33.645 31.823 -0.128 0.000 1.003 79 V HN 0.524 nan 8.190 nan 0.000 0.425 80 Y N 4.453 124.626 120.300 -0.212 0.000 2.328 80 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 80 Y C -0.532 175.187 175.900 -0.300 0.000 0.958 80 Y CA -1.342 56.617 58.100 -0.235 0.000 1.167 80 Y CB 1.784 40.159 38.460 -0.141 0.000 1.151 80 Y HN 0.367 nan 8.280 nan 0.000 0.470 81 V N 10.178 129.748 119.914 -0.573 0.000 2.320 81 V HA 0.278 4.398 4.120 0.000 0.000 0.265 81 V C -1.775 173.816 176.094 -0.839 0.000 1.048 81 V CA -1.583 60.221 62.300 -0.826 0.000 0.865 81 V CB 0.144 31.337 31.823 -1.050 0.000 1.043 81 V HN 0.705 nan 8.190 nan 0.000 0.474 82 P HA 0.033 nan 4.420 nan 0.000 0.291 82 P C -0.216 176.958 177.300 -0.210 0.000 1.287 82 P CA -0.251 62.450 63.100 -0.666 0.000 0.767 82 P CB 1.039 32.438 31.700 -0.502 0.000 1.290 83 E N 0.745 120.877 120.200 -0.114 0.000 2.109 83 E HA 0.194 4.544 4.350 0.000 0.000 0.278 83 E C -1.750 174.622 176.600 -0.381 0.000 0.954 83 E CA -2.696 53.611 56.400 -0.154 0.000 0.779 83 E CB 0.634 30.292 29.700 -0.070 0.000 1.093 83 E HN 0.234 nan 8.360 nan 0.000 0.401 84 P HA -0.085 nan 4.420 nan 0.000 0.238 84 P C 0.480 177.194 177.300 -0.977 0.000 1.649 84 P CA 0.094 62.786 63.100 -0.681 0.000 0.960 84 P CB 0.069 31.295 31.700 -0.790 0.000 1.911 85 M N 1.589 120.795 119.600 -0.657 0.000 2.149 85 M HA -0.105 4.375 4.480 0.000 0.000 0.261 85 M C 1.679 177.899 176.300 -0.134 0.000 1.064 85 M CA 2.084 57.182 55.300 -0.336 0.000 1.102 85 M CB -1.400 31.147 32.600 -0.089 0.000 1.369 85 M HN -0.051 nan 8.290 nan 0.000 0.408 86 T N -0.963 113.497 114.554 -0.156 0.000 2.915 86 T HA -0.165 4.185 4.350 0.000 0.000 0.269 86 T C 1.451 176.104 174.700 -0.079 0.000 1.071 86 T CA 1.427 63.472 62.100 -0.090 0.000 1.132 86 T CB -0.500 68.311 68.868 -0.095 0.000 0.878 86 T HN 0.532 nan 8.240 nan 0.000 0.479 87 Y N 0.084 120.241 120.300 -0.239 0.000 2.314 87 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 87 Y C 1.704 177.634 175.900 0.051 0.000 1.129 87 Y CA 0.815 58.822 58.100 -0.154 0.000 1.201 87 Y CB -0.149 38.157 38.460 -0.257 0.000 0.999 87 Y HN 0.204 nan 8.280 nan 0.000 0.541 88 W N 1.331 122.686 121.300 0.091 0.000 2.519 88 W HA -0.028 4.632 4.660 0.000 0.000 0.266 88 W C 1.765 178.272 176.519 -0.020 0.000 1.253 88 W CA 1.355 58.734 57.345 0.058 0.000 1.274 88 W CB -0.508 28.997 29.460 0.075 0.000 1.114 88 W HN 0.278 nan 8.180 nan 0.000 0.596 89 R N -0.972 119.621 120.500 0.154 0.000 2.531 89 R HA 0.311 4.651 4.340 0.000 0.000 0.316 89 R C 0.971 177.270 176.300 -0.002 0.000 0.955 89 R CA 0.687 56.833 56.100 0.075 0.000 1.120 89 R CB -0.281 30.075 30.300 0.093 0.000 1.361 89 R HN 0.076 nan 8.270 nan 0.000 0.534 90 V N -0.476 119.404 119.914 -0.056 0.000 3.570 90 V HA 0.191 4.311 4.120 0.000 0.000 0.193 90 V C 1.405 177.401 176.094 -0.164 0.000 1.386 90 V CA -0.057 62.191 62.300 -0.087 0.000 1.285 90 V CB -0.082 31.703 31.823 -0.063 0.000 1.237 90 V HN 0.118 nan 8.190 nan 0.000 0.553 91 L N 1.562 122.642 121.223 -0.238 0.000 1.943 91 L HA 0.036 4.376 4.340 0.000 0.000 0.215 91 L C 2.754 179.290 176.870 -0.556 0.000 1.074 91 L CA 2.504 57.136 54.840 -0.347 0.000 0.759 91 L CB -1.350 40.522 42.059 -0.312 0.000 0.888 91 L HN 0.554 nan 8.230 nan 0.000 0.433 92 G N -1.041 107.070 108.800 -1.148 0.000 2.402 92 G HA2 0.199 4.159 3.960 0.000 0.000 0.216 92 G HA3 0.199 4.159 3.960 0.000 0.000 0.216 92 G C 0.414 175.111 174.900 -0.337 0.000 1.162 92 G CA 0.787 45.255 45.100 -1.054 0.000 0.777 92 G HN 0.539 nan 8.290 nan 0.000 0.539 93 A N -1.592 121.090 122.820 -0.229 0.000 2.601 93 A HA 0.664 4.984 4.320 0.000 0.000 0.291 93 A C -0.804 176.742 177.584 -0.063 0.000 1.075 93 A CA -0.344 51.639 52.037 -0.090 0.000 0.671 93 A CB 0.604 19.587 19.000 -0.027 0.000 1.277 93 A HN 0.176 nan 8.150 nan 0.000 0.417 94 S N 1.770 117.451 115.700 -0.032 0.000 2.465 94 S HA 0.448 4.919 4.470 0.000 0.000 0.279 94 S C -0.269 174.336 174.600 0.009 0.000 1.201 94 S CA -0.050 58.141 58.200 -0.015 0.000 1.053 94 S CB 0.240 63.431 63.200 -0.014 0.000 0.953 94 S HN 0.637 nan 8.310 nan 0.000 0.488 95 E N 1.798 122.012 120.200 0.023 0.000 2.228 95 E HA -0.177 4.174 4.350 0.000 0.000 0.213 95 E C 0.920 177.550 176.600 0.050 0.000 1.282 95 E CA 0.727 57.153 56.400 0.043 0.000 0.707 95 E CB -2.383 27.336 29.700 0.032 0.000 1.150 95 E HN 0.740 nan 8.360 nan 0.000 0.362 96 T N -0.011 114.576 114.554 0.054 0.000 2.737 96 T HA -0.172 4.178 4.350 0.000 0.000 0.269 96 T C 1.929 176.648 174.700 0.032 0.000 1.040 96 T CA 1.257 63.377 62.100 0.032 0.000 1.142 96 T CB 0.066 68.946 68.868 0.020 0.000 0.861 96 T HN 0.246 nan 8.240 nan 0.000 0.456 97 I N 1.793 122.400 120.570 0.063 0.000 2.179 97 I HA -0.125 4.046 4.170 0.000 0.000 0.242 97 I C 2.989 179.220 176.117 0.191 0.000 1.088 97 I CA 1.197 62.569 61.300 0.121 0.000 1.357 97 I CB -1.766 36.313 38.000 0.131 0.000 1.051 97 I HN 0.202 nan 8.210 nan 0.000 0.409 98 A N 0.867 123.755 122.820 0.113 0.000 1.986 98 A HA -0.265 4.055 4.320 0.000 0.000 0.220 98 A C 2.166 179.815 177.584 0.107 0.000 1.171 98 A CA 2.172 54.267 52.037 0.097 0.000 0.640 98 A CB -0.793 18.238 19.000 0.051 0.000 0.811 98 A HN 0.433 nan 8.150 nan 0.000 0.451 99 N N 0.067 118.815 118.700 0.080 0.000 2.051 99 N HA -0.072 4.668 4.740 0.000 0.000 0.192 99 N C 1.615 177.156 175.510 0.052 0.000 1.049 99 N CA 1.597 54.681 53.050 0.056 0.000 0.845 99 N CB -0.425 38.082 38.487 0.033 0.000 1.031 99 N HN 0.504 nan 8.380 nan 0.000 0.425 100 I N -0.017 120.567 120.570 0.023 0.000 2.074 100 I HA -0.399 3.772 4.170 0.000 0.000 0.238 100 I C 1.787 177.853 176.117 -0.086 0.000 1.037 100 I CA 1.624 62.882 61.300 -0.070 0.000 1.301 100 I CB -0.531 37.368 38.000 -0.169 0.000 1.016 100 I HN 0.232 nan 8.210 nan 0.000 0.400 101 Y N 0.624 120.927 120.300 0.005 0.000 2.224 101 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 101 Y C 2.862 178.787 175.900 0.042 0.000 1.146 101 Y CA 1.855 59.968 58.100 0.023 0.000 1.182 101 Y CB -0.919 37.546 38.460 0.008 0.000 0.983 101 Y HN 0.179 nan 8.280 nan 0.000 0.524 102 T N -1.101 113.557 114.554 0.172 0.000 2.770 102 T HA -0.151 4.200 4.350 0.000 0.000 0.263 102 T C 1.910 176.697 174.700 0.145 0.000 1.039 102 T CA 1.960 64.143 62.100 0.138 0.000 1.142 102 T CB -0.554 68.371 68.868 0.095 0.000 0.868 102 T HN 0.362 nan 8.240 nan 0.000 0.435 103 T N 1.904 116.511 114.554 0.089 0.000 2.720 103 T HA -0.176 4.174 4.350 0.000 0.000 0.268 103 T C 2.072 176.806 174.700 0.056 0.000 1.037 103 T CA 1.501 63.636 62.100 0.060 0.000 1.144 103 T CB -0.350 68.537 68.868 0.032 0.000 0.864 103 T HN 0.286 nan 8.240 nan 0.000 0.444 104 Q N 0.523 120.352 119.800 0.048 0.000 2.084 104 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 104 Q C 2.017 178.066 176.000 0.082 0.000 0.978 104 Q CA 1.797 57.621 55.803 0.035 0.000 0.844 104 Q CB -0.470 28.265 28.738 -0.006 0.000 0.898 104 Q HN 0.721 nan 8.270 nan 0.000 0.426 105 H N -0.135 118.952 119.070 0.028 0.000 2.321 105 H HA 0.005 4.561 4.556 0.000 0.000 0.300 105 H C 1.781 177.124 175.328 0.024 0.000 1.087 105 H CA 2.121 58.191 56.048 0.037 0.000 1.319 105 H CB 0.173 29.969 29.762 0.057 0.000 1.379 105 H HN 0.214 nan 8.280 nan 0.000 0.501 106 R N 0.052 120.596 120.500 0.073 0.000 2.081 106 R HA -0.095 4.245 4.340 0.000 0.000 0.235 106 R C 2.435 178.715 176.300 -0.033 0.000 1.131 106 R CA 1.163 57.263 56.100 0.000 0.000 0.960 106 R CB -0.485 29.841 30.300 0.042 0.000 0.856 106 R HN 0.333 nan 8.270 nan 0.000 0.436 107 L N 1.682 122.899 121.223 -0.010 0.000 1.989 107 L HA -0.227 4.113 4.340 0.000 0.000 0.211 107 L C 1.255 178.100 176.870 -0.042 0.000 1.071 107 L CA 2.106 56.936 54.840 -0.018 0.000 0.749 107 L CB -0.731 41.325 42.059 -0.006 0.000 0.890 107 L HN 0.180 nan 8.230 nan 0.000 0.431 108 D N -0.439 119.926 120.400 -0.057 0.000 2.123 108 D HA -0.258 4.382 4.640 0.000 0.000 0.196 108 D C 2.149 178.380 176.300 -0.116 0.000 0.992 108 D CA 1.388 55.341 54.000 -0.078 0.000 0.833 108 D CB -0.027 40.733 40.800 -0.067 0.000 0.954 108 D HN 0.450 nan 8.370 nan 0.000 0.455 109 Q N -0.129 119.559 119.800 -0.187 0.000 2.291 109 Q HA -0.005 4.336 4.340 0.000 0.000 0.205 109 Q C 0.648 176.592 176.000 -0.093 0.000 0.970 109 Q CA 1.382 57.079 55.803 -0.177 0.000 0.876 109 Q CB 0.107 28.699 28.738 -0.245 0.000 0.935 109 Q HN 0.275 nan 8.270 nan 0.000 0.455 110 G N 0.124 108.881 108.800 -0.071 0.000 2.356 110 G HA2 -0.209 3.751 3.960 0.000 0.000 0.233 110 G HA3 -0.209 3.751 3.960 0.000 0.000 0.233 110 G C -0.112 174.769 174.900 -0.031 0.000 1.105 110 G CA 0.267 45.342 45.100 -0.042 0.000 0.861 110 G HN 0.513 nan 8.290 nan 0.000 0.493 111 E N -1.231 118.952 120.200 -0.029 0.000 2.541 111 E HA 0.298 4.649 4.350 0.000 0.000 0.219 111 E C 0.607 177.203 176.600 -0.005 0.000 0.922 111 E CA -0.160 56.232 56.400 -0.014 0.000 1.095 111 E CB 1.080 30.774 29.700 -0.009 0.000 1.112 111 E HN 0.397 nan 8.360 nan 0.000 0.516 112 I N 1.287 121.853 120.570 -0.007 0.000 2.785 112 I HA 0.216 4.387 4.170 0.000 0.000 0.302 112 I C 0.111 176.226 176.117 -0.003 0.000 1.069 112 I CA -0.864 60.436 61.300 -0.000 0.000 1.045 112 I CB 2.060 40.063 38.000 0.006 0.000 1.236 112 I HN -0.078 nan 8.210 nan 0.000 0.429 113 S N 2.816 118.517 115.700 0.001 0.000 2.690 113 S HA 0.652 5.122 4.470 0.000 0.000 0.291 113 S C 1.042 175.645 174.600 0.004 0.000 1.138 113 S CA -0.057 58.144 58.200 0.001 0.000 1.013 113 S CB 1.756 64.957 63.200 0.002 0.000 1.053 113 S HN 0.742 nan 8.310 nan 0.000 0.539 114 A N 1.870 124.692 122.820 0.005 0.000 1.903 114 A HA 0.002 4.322 4.320 0.000 0.000 0.219 114 A C 2.153 179.745 177.584 0.014 0.000 1.191 114 A CA 2.248 54.291 52.037 0.010 0.000 0.638 114 A CB -1.905 17.103 19.000 0.012 0.000 0.823 114 A HN 1.234 nan 8.150 nan 0.000 0.451 115 G N -0.707 108.100 108.800 0.011 0.000 2.402 115 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 115 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 115 G C 1.112 176.019 174.900 0.012 0.000 1.162 115 G CA 1.272 46.379 45.100 0.011 0.000 0.777 115 G HN 0.485 nan 8.290 nan 0.000 0.539 116 D N 0.955 121.361 120.400 0.011 0.000 2.097 116 D HA 0.006 4.646 4.640 0.000 0.000 0.195 116 D C 2.784 179.093 176.300 0.016 0.000 0.989 116 D CA 1.340 55.347 54.000 0.012 0.000 0.827 116 D CB -0.398 40.408 40.800 0.010 0.000 0.966 116 D HN 0.308 nan 8.370 nan 0.000 0.456 117 A N 0.798 123.627 122.820 0.016 0.000 1.872 117 A HA 0.080 4.401 4.320 0.000 0.000 0.214 117 A C 2.278 179.876 177.584 0.024 0.000 1.187 117 A CA 1.979 54.026 52.037 0.018 0.000 0.614 117 A CB -0.887 18.121 19.000 0.014 0.000 0.826 117 A HN 0.211 nan 8.150 nan 0.000 0.442 118 A N -0.433 122.403 122.820 0.027 0.000 1.883 118 A HA -0.075 4.245 4.320 0.000 0.000 0.217 118 A C 2.234 179.839 177.584 0.035 0.000 1.186 118 A CA 1.944 54.003 52.037 0.036 0.000 0.624 118 A CB -1.088 17.932 19.000 0.034 0.000 0.822 118 A HN 0.411 nan 8.150 nan 0.000 0.444 119 V N -0.395 119.534 119.914 0.025 0.000 2.332 119 V HA -0.248 3.872 4.120 0.000 0.000 0.248 119 V C 2.579 178.693 176.094 0.033 0.000 1.055 119 V CA 2.104 64.418 62.300 0.024 0.000 1.038 119 V CB -0.627 31.206 31.823 0.017 0.000 0.651 119 V HN 0.400 nan 8.190 nan 0.000 0.450 120 V N -1.017 118.915 119.914 0.030 0.000 2.379 120 V HA -0.242 3.878 4.120 0.000 0.000 0.245 120 V C 2.418 178.533 176.094 0.036 0.000 1.044 120 V CA 1.683 64.001 62.300 0.030 0.000 1.036 120 V CB -0.518 31.319 31.823 0.024 0.000 0.664 120 V HN 0.403 nan 8.190 nan 0.000 0.453 121 M N 0.204 119.827 119.600 0.039 0.000 2.132 121 M HA -0.126 4.354 4.480 0.000 0.000 0.263 121 M C 2.516 178.873 176.300 0.095 0.000 1.065 121 M CA 2.365 57.692 55.300 0.046 0.000 1.122 121 M CB -1.417 31.210 32.600 0.045 0.000 1.365 121 M HN 0.586 nan 8.290 nan 0.000 0.411 122 T N -0.739 113.888 114.554 0.122 0.000 2.915 122 T HA -0.051 4.299 4.350 0.000 0.000 0.269 122 T C 1.859 176.688 174.700 0.214 0.000 1.071 122 T CA 1.859 64.090 62.100 0.218 0.000 1.132 122 T CB -0.032 68.913 68.868 0.128 0.000 0.878 122 T HN 0.310 nan 8.240 nan 0.000 0.479 123 S N 1.211 116.983 115.700 0.120 0.000 2.371 123 S HA 0.206 4.676 4.470 0.000 0.000 0.224 123 S C 2.591 177.242 174.600 0.085 0.000 1.029 123 S CA 0.858 59.119 58.200 0.102 0.000 0.978 123 S CB -0.747 62.492 63.200 0.066 0.000 0.833 123 S HN 0.751 nan 8.310 nan 0.000 0.466 124 A N 1.674 124.526 122.820 0.055 0.000 1.940 124 A HA -0.151 4.169 4.320 0.000 0.000 0.219 124 A C 2.154 179.726 177.584 -0.020 0.000 1.176 124 A CA 1.210 53.253 52.037 0.010 0.000 0.631 124 A CB -0.463 18.526 19.000 -0.019 0.000 0.814 124 A HN 0.355 nan 8.150 nan 0.000 0.446 125 Q N -0.118 119.682 119.800 0.000 0.000 2.119 125 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 125 Q C 2.089 178.021 176.000 -0.112 0.000 0.972 125 Q CA 1.332 57.073 55.803 -0.103 0.000 0.847 125 Q CB -0.507 28.134 28.738 -0.163 0.000 0.903 125 Q HN 0.817 nan 8.270 nan 0.000 0.433 126 I N 0.273 120.857 120.570 0.024 0.000 2.394 126 I HA -0.192 3.978 4.170 0.000 0.000 0.251 126 I C 1.996 178.161 176.117 0.079 0.000 1.136 126 I CA 1.051 62.388 61.300 0.062 0.000 1.425 126 I CB -0.481 37.614 38.000 0.158 0.000 1.079 126 I HN 0.103 nan 8.210 nan 0.000 0.425 127 T N 1.040 115.655 114.554 0.102 0.000 2.770 127 T HA -0.063 4.287 4.350 0.000 0.000 0.263 127 T C 2.008 176.846 174.700 0.231 0.000 1.039 127 T CA 1.158 63.382 62.100 0.206 0.000 1.142 127 T CB -0.064 68.905 68.868 0.167 0.000 0.868 127 T HN 0.154 nan 8.240 nan 0.000 0.435 128 M N 0.957 120.587 119.600 0.049 0.000 2.202 128 M HA 0.001 4.481 4.480 0.000 0.000 0.262 128 M C 2.582 179.008 176.300 0.210 0.000 1.063 128 M CA 1.318 56.580 55.300 -0.063 0.000 1.097 128 M CB -1.366 31.011 32.600 -0.371 0.000 1.382 128 M HN 0.378 nan 8.290 nan 0.000 0.413 129 G N -0.251 108.622 108.800 0.121 0.000 2.603 129 G HA2 -0.057 3.903 3.960 0.000 0.000 0.214 129 G HA3 -0.057 3.903 3.960 0.000 0.000 0.214 129 G C 1.483 176.443 174.900 0.101 0.000 1.140 129 G CA 0.601 45.819 45.100 0.196 0.000 0.800 129 G HN 0.473 nan 8.290 nan 0.000 0.533 130 M N 1.818 121.400 119.600 -0.030 0.000 2.108 130 M HA 0.009 4.490 4.480 0.000 0.000 0.257 130 M C -0.394 175.752 176.300 -0.258 0.000 1.071 130 M CA 1.935 57.144 55.300 -0.152 0.000 1.093 130 M CB -1.277 31.203 32.600 -0.200 0.000 1.345 130 M HN 0.030 nan 8.290 nan 0.000 0.403 131 P HA -0.150 nan 4.420 nan 0.000 0.215 131 P C 0.977 178.225 177.300 -0.086 0.000 1.157 131 P CA 1.704 64.531 63.100 -0.456 0.000 0.868 131 P CB -0.381 30.907 31.700 -0.687 0.000 0.788 132 Y N -0.214 120.159 120.300 0.122 0.000 2.181 132 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 132 Y C 2.592 178.513 175.900 0.035 0.000 1.146 132 Y CA 0.942 59.115 58.100 0.122 0.000 1.164 132 Y CB -1.779 36.729 38.460 0.079 0.000 0.982 132 Y HN -0.101 nan 8.280 nan 0.000 0.515 133 A N 0.418 123.326 122.820 0.147 0.000 1.851 133 A HA -0.203 4.117 4.320 0.000 0.000 0.216 133 A C 2.407 180.026 177.584 0.058 0.000 1.195 133 A CA 2.865 54.943 52.037 0.068 0.000 0.622 133 A CB -1.454 17.571 19.000 0.041 0.000 0.831 133 A HN 0.312 nan 8.150 nan 0.000 0.444 134 V N -2.027 117.910 119.914 0.038 0.000 2.343 134 V HA -0.219 3.901 4.120 0.000 0.000 0.247 134 V C 2.310 178.464 176.094 0.101 0.000 1.051 134 V CA 2.614 64.942 62.300 0.046 0.000 1.036 134 V CB -2.163 29.666 31.823 0.009 0.000 0.654 134 V HN 0.471 nan 8.190 nan 0.000 0.451 135 T N 0.225 114.876 114.554 0.162 0.000 2.624 135 T HA -0.303 4.047 4.350 0.000 0.000 0.268 135 T C 1.831 176.645 174.700 0.190 0.000 1.041 135 T CA 2.209 64.455 62.100 0.243 0.000 1.159 135 T CB -0.672 68.419 68.868 0.372 0.000 0.863 135 T HN 0.728 nan 8.240 nan 0.000 0.434 136 D N 1.043 121.520 120.400 0.129 0.000 2.123 136 D HA -0.118 4.522 4.640 0.000 0.000 0.196 136 D C 2.322 178.673 176.300 0.085 0.000 0.992 136 D CA 1.399 55.442 54.000 0.071 0.000 0.833 136 D CB -0.106 40.686 40.800 -0.013 0.000 0.954 136 D HN 0.409 nan 8.370 nan 0.000 0.455 137 A N 0.266 123.131 122.820 0.075 0.000 1.969 137 A HA -0.060 4.260 4.320 0.000 0.000 0.218 137 A C 2.461 180.096 177.584 0.085 0.000 1.169 137 A CA 0.963 53.040 52.037 0.066 0.000 0.635 137 A CB -0.339 18.691 19.000 0.050 0.000 0.810 137 A HN 0.241 nan 8.150 nan 0.000 0.445 138 V N -0.535 119.447 119.914 0.113 0.000 2.951 138 V HA -0.070 4.050 4.120 0.000 0.000 0.255 138 V C 2.287 178.512 176.094 0.217 0.000 1.088 138 V CA 0.928 63.312 62.300 0.139 0.000 1.109 138 V CB -0.314 31.588 31.823 0.132 0.000 0.724 138 V HN 0.423 nan 8.190 nan 0.000 0.471 139 L N 0.698 122.049 121.223 0.214 0.000 2.049 139 L HA 0.103 4.443 4.340 0.000 0.000 0.203 139 L C 2.674 179.703 176.870 0.264 0.000 1.074 139 L CA 2.056 57.056 54.840 0.266 0.000 0.749 139 L CB -1.627 40.576 42.059 0.241 0.000 0.907 139 L HN 0.271 nan 8.230 nan 0.000 0.439 140 A N 0.642 123.559 122.820 0.161 0.000 1.899 140 A HA -0.289 4.031 4.320 0.000 0.000 0.230 140 A C -0.067 177.559 177.584 0.071 0.000 1.593 140 A CA 2.884 54.985 52.037 0.106 0.000 0.728 140 A CB -2.418 16.622 19.000 0.067 0.000 0.848 140 A HN 0.392 nan 8.150 nan 0.000 0.490 141 P HA -0.088 nan 4.420 nan 0.000 0.226 141 P C 0.500 177.697 177.300 -0.171 0.000 1.146 141 P CA 1.601 64.630 63.100 -0.119 0.000 0.773 141 P CB -0.171 31.393 31.700 -0.227 0.000 0.772 142 H N -1.916 117.193 119.070 0.064 0.000 2.516 142 H HA 0.097 4.653 4.556 0.000 0.000 0.284 142 H C 0.777 176.152 175.328 0.078 0.000 0.999 142 H CA -0.251 55.837 56.048 0.067 0.000 1.303 142 H CB -0.040 29.765 29.762 0.070 0.000 1.452 142 H HN -0.032 nan 8.280 nan 0.000 0.530 143 I N 2.024 122.714 120.570 0.201 0.000 2.683 143 I HA 0.076 4.247 4.170 0.000 0.000 0.286 143 I C 1.297 177.493 176.117 0.131 0.000 1.175 143 I CA 0.530 61.926 61.300 0.160 0.000 1.429 143 I CB 0.208 38.296 38.000 0.146 0.000 1.371 143 I HN 0.258 nan 8.210 nan 0.000 0.569 144 G N 4.297 113.182 108.800 0.142 0.000 3.008 144 G HA2 0.656 4.616 3.960 0.000 0.000 0.181 144 G HA3 0.656 4.616 3.960 0.000 0.000 0.181 144 G C 0.046 175.036 174.900 0.150 0.000 1.309 144 G CA -0.432 44.752 45.100 0.139 0.000 1.009 144 G HN 0.777 nan 8.290 nan 0.000 0.584 145 G N -0.816 108.090 108.800 0.177 0.000 2.606 145 G HA2 0.442 4.402 3.960 0.000 0.000 0.252 145 G HA3 0.442 4.402 3.960 0.000 0.000 0.252 145 G C 0.089 175.109 174.900 0.200 0.000 1.206 145 G CA -0.295 44.913 45.100 0.179 0.000 0.861 145 G HN 0.506 nan 8.290 nan 0.000 0.561 146 E N -0.825 119.462 120.200 0.145 0.000 2.442 146 E HA 0.282 4.632 4.350 0.000 0.000 0.260 146 E C 0.774 177.407 176.600 0.054 0.000 1.148 146 E CA 0.553 57.011 56.400 0.096 0.000 0.976 146 E CB 1.087 30.848 29.700 0.101 0.000 0.967 146 E HN 0.470 nan 8.360 nan 0.000 0.454 147 A N 0.500 123.293 122.820 -0.045 0.000 1.704 147 A HA 0.460 4.780 4.320 0.000 0.000 0.211 147 A C 0.620 178.180 177.584 -0.040 0.000 1.792 147 A CA 0.857 52.822 52.037 -0.120 0.000 1.264 147 A CB 0.581 19.329 19.000 -0.420 0.000 1.235 147 A HN 0.836 nan 8.150 nan 0.000 0.440 148 G N -0.894 107.882 108.800 -0.040 0.000 2.587 148 G HA2 0.306 4.266 3.960 0.000 0.000 0.686 148 G HA3 0.306 4.266 3.960 0.000 0.000 0.686 148 G C 0.292 175.178 174.900 -0.025 0.000 1.236 148 G CA 0.308 45.397 45.100 -0.018 0.000 0.820 148 G HN 1.591 nan 8.290 nan 0.000 0.645 149 S N -1.578 114.114 115.700 -0.014 0.000 3.056 149 S HA 0.397 4.867 4.470 0.000 0.000 0.255 149 S C 1.273 175.879 174.600 0.010 0.000 1.079 149 S CA 1.145 59.334 58.200 -0.018 0.000 0.810 149 S CB 0.228 63.409 63.200 -0.032 0.000 0.810 149 S HN 1.674 nan 8.310 nan 0.000 0.477 150 S N 3.131 118.850 115.700 0.032 0.000 3.159 150 S HA 0.057 4.527 4.470 0.000 0.000 0.375 150 S C -0.150 174.537 174.600 0.145 0.000 1.068 150 S CA 0.437 58.684 58.200 0.078 0.000 1.678 150 S CB -1.467 61.773 63.200 0.067 0.000 1.160 150 S HN 0.563 nan 8.310 nan 0.000 0.605 151 H N -0.620 118.448 119.070 -0.003 0.000 2.847 151 H HA -0.194 4.362 4.556 0.000 0.000 0.336 151 H C -0.054 175.272 175.328 -0.002 0.000 1.221 151 H CA 0.779 56.825 56.048 -0.002 0.000 1.162 151 H CB -1.276 28.487 29.762 0.002 0.000 1.566 151 H HN 0.734 nan 8.280 nan 0.000 0.430 152 A N 1.738 124.549 122.820 -0.015 0.000 2.594 152 A HA 0.718 5.038 4.320 0.000 0.000 0.291 152 A C -2.344 175.210 177.584 -0.050 0.000 1.105 152 A CA -1.229 50.799 52.037 -0.016 0.000 0.694 152 A CB 1.323 20.321 19.000 -0.003 0.000 1.291 152 A HN 0.113 nan 8.150 nan 0.000 0.410 153 P HA 0.312 nan 4.420 nan 0.000 0.271 153 P C -2.580 174.692 177.300 -0.046 0.000 1.238 153 P CA -0.569 62.506 63.100 -0.042 0.000 0.794 153 P CB -0.086 31.601 31.700 -0.022 0.000 0.959 154 P HA 0.227 nan 4.420 nan 0.000 0.292 154 P C -2.364 174.915 177.300 -0.035 0.000 1.287 154 P CA -1.615 61.459 63.100 -0.043 0.000 0.800 154 P CB -0.050 31.624 31.700 -0.043 0.000 0.945 155 P HA -0.018 nan 4.420 nan 0.000 0.270 155 P C 0.503 177.789 177.300 -0.024 0.000 1.221 155 P CA -0.064 63.017 63.100 -0.031 0.000 0.788 155 P CB 0.603 32.284 31.700 -0.032 0.000 0.904 156 A N 0.653 123.463 122.820 -0.016 0.000 2.095 156 A HA 0.187 4.507 4.320 0.000 0.000 0.212 156 A C 0.682 178.254 177.584 -0.020 0.000 1.162 156 A CA 0.755 52.784 52.037 -0.013 0.000 0.753 156 A CB -0.244 18.754 19.000 -0.003 0.000 0.840 156 A HN 0.466 nan 8.150 nan 0.000 0.468 157 L N -1.067 120.143 121.223 -0.022 0.000 2.513 157 L HA 0.527 4.867 4.340 0.000 0.000 0.261 157 L C -1.391 175.459 176.870 -0.033 0.000 0.945 157 L CA 0.182 55.003 54.840 -0.032 0.000 0.848 157 L CB 2.289 44.328 42.059 -0.034 0.000 1.334 157 L HN -0.060 nan 8.230 nan 0.000 0.407 158 T N 5.533 120.059 114.554 -0.046 0.000 2.815 158 T HA 0.583 4.933 4.350 0.000 0.000 0.289 158 T C -0.584 174.071 174.700 -0.076 0.000 1.000 158 T CA -0.244 61.828 62.100 -0.047 0.000 0.958 158 T CB 0.852 69.689 68.868 -0.051 0.000 0.944 158 T HN 0.406 nan 8.240 nan 0.000 0.442 159 L N 4.375 125.548 121.223 -0.082 0.000 2.272 159 L HA 0.566 4.906 4.340 0.000 0.000 0.289 159 L C -0.391 176.379 176.870 -0.166 0.000 1.032 159 L CA -0.744 53.974 54.840 -0.203 0.000 0.810 159 L CB 1.046 42.943 42.059 -0.270 0.000 1.205 159 L HN 0.556 nan 8.230 nan 0.000 0.422 160 I N 3.905 124.374 120.570 -0.169 0.000 2.330 160 I HA 0.268 4.438 4.170 0.000 0.000 0.286 160 I C -0.604 175.491 176.117 -0.038 0.000 1.025 160 I CA -0.297 60.980 61.300 -0.039 0.000 1.197 160 I CB 0.681 38.680 38.000 -0.001 0.000 1.358 160 I HN 0.335 nan 8.210 nan 0.000 0.467 161 F N 4.006 123.854 119.950 -0.169 0.000 2.385 161 F HA 0.214 4.741 4.527 0.000 0.000 0.336 161 F C 0.906 176.750 175.800 0.072 0.000 1.100 161 F CA -0.540 57.383 58.000 -0.128 0.000 1.116 161 F CB 0.855 39.684 39.000 -0.285 0.000 1.166 161 F HN 0.416 nan 8.300 nan 0.000 0.511 162 D N 5.379 125.967 120.400 0.313 0.000 2.380 162 D HA 0.269 4.909 4.640 0.000 0.000 0.230 162 D C 0.018 176.529 176.300 0.352 0.000 1.154 162 D CA 0.166 54.360 54.000 0.323 0.000 0.859 162 D CB 0.244 41.221 40.800 0.296 0.000 1.045 162 D HN 0.605 nan 8.370 nan 0.000 0.495 163 R N 1.269 121.947 120.500 0.296 0.000 4.106 163 R HA -0.170 4.171 4.340 0.000 0.000 0.386 163 R C -0.647 175.776 176.300 0.205 0.000 0.241 163 R CA -0.154 56.055 56.100 0.182 0.000 1.241 163 R CB -0.815 29.491 30.300 0.011 0.000 1.177 163 R HN 0.727 nan 8.270 nan 0.000 0.470 164 H N 0.419 119.424 119.070 -0.108 0.000 2.895 164 H HA 0.253 4.809 4.556 0.000 0.000 0.373 164 H C -2.110 173.011 175.328 -0.345 0.000 1.174 164 H CA -1.894 54.024 56.048 -0.217 0.000 1.144 164 H CB 2.544 32.118 29.762 -0.313 0.000 1.793 164 H HN 0.137 nan 8.280 nan 0.000 0.551 165 P HA -0.172 nan 4.420 nan 0.000 0.216 165 P C 1.697 178.929 177.300 -0.115 0.000 1.154 165 P CA 2.220 65.129 63.100 -0.318 0.000 0.865 165 P CB -0.154 31.356 31.700 -0.317 0.000 0.789 166 I N -3.954 116.654 120.570 0.063 0.000 2.800 166 I HA -0.178 3.992 4.170 0.000 0.000 0.266 166 I C 1.832 177.962 176.117 0.022 0.000 1.249 166 I CA 1.413 62.748 61.300 0.059 0.000 1.458 166 I CB -0.783 37.258 38.000 0.069 0.000 1.093 166 I HN -0.178 nan 8.210 nan 0.000 0.466 167 A N 1.539 124.386 122.820 0.045 0.000 1.855 167 A HA 0.083 4.403 4.320 0.000 0.000 0.215 167 A C 2.578 180.238 177.584 0.126 0.000 1.191 167 A CA 1.716 53.842 52.037 0.148 0.000 0.613 167 A CB -1.033 18.056 19.000 0.149 0.000 0.829 167 A HN 0.586 nan 8.150 nan 0.000 0.442 168 A N -0.680 122.149 122.820 0.014 0.000 1.930 168 A HA 0.184 4.505 4.320 0.000 0.000 0.215 168 A C 1.901 179.386 177.584 -0.165 0.000 1.176 168 A CA 1.147 53.170 52.037 -0.024 0.000 0.632 168 A CB -0.413 18.629 19.000 0.070 0.000 0.819 168 A HN 0.425 nan 8.150 nan 0.000 0.445 169 L N -1.236 119.904 121.223 -0.139 0.000 2.591 169 L HA 0.198 4.539 4.340 0.000 0.000 0.228 169 L C 1.527 178.361 176.870 -0.060 0.000 1.133 169 L CA 0.208 54.938 54.840 -0.182 0.000 0.880 169 L CB 0.378 42.393 42.059 -0.073 0.000 1.033 169 L HN 0.507 nan 8.230 nan 0.000 0.450 170 L N -3.450 117.747 121.223 -0.044 0.000 1.665 170 L HA 0.086 4.426 4.340 0.000 0.000 0.152 170 L C 1.883 178.711 176.870 -0.070 0.000 1.320 170 L CA 0.821 55.654 54.840 -0.013 0.000 1.147 170 L CB -0.410 41.630 42.059 -0.031 0.000 2.398 170 L HN -0.074 nan 8.230 nan 0.000 0.483 171 C N 0.222 119.418 119.300 -0.174 0.000 2.455 171 C HA -0.124 4.336 4.460 0.000 0.000 0.281 171 C C 2.446 177.245 174.990 -0.318 0.000 1.237 171 C CA 1.513 60.296 59.018 -0.391 0.000 1.726 171 C CB -1.235 26.019 27.740 -0.810 0.000 2.068 171 C HN 0.647 nan 8.230 nan 0.000 0.466 172 Y N 1.318 121.550 120.300 -0.113 0.000 2.128 172 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 172 Y C 0.057 175.926 175.900 -0.053 0.000 1.154 172 Y CA 2.125 60.176 58.100 -0.082 0.000 1.149 172 Y CB -2.055 36.345 38.460 -0.099 0.000 0.976 172 Y HN 0.302 nan 8.280 nan 0.000 0.505 173 P HA -0.257 nan 4.420 nan 0.000 0.216 173 P C 1.412 178.807 177.300 0.160 0.000 1.153 173 P CA 2.500 65.687 63.100 0.145 0.000 0.858 173 P CB -0.164 31.656 31.700 0.199 0.000 0.789 174 A N -0.097 122.785 122.820 0.103 0.000 1.877 174 A HA -0.156 4.165 4.320 0.000 0.000 0.216 174 A C 2.335 179.953 177.584 0.058 0.000 1.186 174 A CA 2.240 54.352 52.037 0.124 0.000 0.620 174 A CB -1.674 17.339 19.000 0.021 0.000 0.822 174 A HN 0.188 nan 8.150 nan 0.000 0.443 175 A N -0.621 122.166 122.820 -0.055 0.000 1.940 175 A HA -0.195 4.126 4.320 0.000 0.000 0.219 175 A C 2.200 179.756 177.584 -0.046 0.000 1.176 175 A CA 1.668 53.651 52.037 -0.091 0.000 0.631 175 A CB -0.444 18.459 19.000 -0.162 0.000 0.814 175 A HN 0.396 nan 8.150 nan 0.000 0.446 176 R N -1.779 118.730 120.500 0.015 0.000 2.115 176 R HA -0.082 4.259 4.340 0.000 0.000 0.226 176 R C 2.010 178.339 176.300 0.048 0.000 1.100 176 R CA 1.449 57.565 56.100 0.027 0.000 0.980 176 R CB -1.028 29.305 30.300 0.055 0.000 0.875 176 R HN 0.776 nan 8.270 nan 0.000 0.445 177 Y N 1.167 121.470 120.300 0.005 0.000 2.163 177 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 177 Y C 1.847 177.734 175.900 -0.020 0.000 1.136 177 Y CA 0.974 59.078 58.100 0.007 0.000 1.147 177 Y CB -0.575 37.902 38.460 0.029 0.000 0.987 177 Y HN -0.128 nan 8.280 nan 0.000 0.509 178 L N 0.145 121.107 121.223 -0.435 0.000 2.261 178 L HA -0.201 4.139 4.340 0.000 0.000 0.216 178 L C 2.038 178.732 176.870 -0.294 0.000 1.114 178 L CA 1.502 56.056 54.840 -0.475 0.000 0.777 178 L CB -0.828 41.071 42.059 -0.267 0.000 0.910 178 L HN 0.355 nan 8.230 nan 0.000 0.440 179 M N -1.821 117.670 119.600 -0.181 0.000 2.541 179 M HA 0.224 4.704 4.480 0.000 0.000 0.252 179 M C 1.603 177.843 176.300 -0.100 0.000 1.125 179 M CA 0.957 56.190 55.300 -0.111 0.000 1.091 179 M CB -0.775 31.788 32.600 -0.063 0.000 1.420 179 M HN 0.366 nan 8.290 nan 0.000 0.486 180 G N 0.498 109.227 108.800 -0.118 0.000 2.157 180 G HA2 -0.222 3.738 3.960 0.000 0.000 0.239 180 G HA3 -0.222 3.738 3.960 0.000 0.000 0.239 180 G C 0.695 175.594 174.900 -0.001 0.000 0.982 180 G CA 0.633 45.696 45.100 -0.062 0.000 0.650 180 G HN 0.526 nan 8.290 nan 0.000 0.527 181 S N -1.251 114.455 115.700 0.010 0.000 2.577 181 S HA 0.713 5.183 4.470 0.000 0.000 0.219 181 S C 0.377 175.014 174.600 0.061 0.000 0.962 181 S CA 0.792 59.007 58.200 0.026 0.000 0.921 181 S CB 0.469 63.673 63.200 0.006 0.000 0.789 181 S HN 0.860 nan 8.310 nan 0.000 0.497 182 M N 1.547 121.211 119.600 0.107 0.000 2.682 182 M HA 0.404 4.885 4.480 0.000 0.000 0.272 182 M C -1.628 174.790 176.300 0.197 0.000 1.232 182 M CA -0.271 55.111 55.300 0.137 0.000 0.849 182 M CB 2.106 34.808 32.600 0.170 0.000 1.695 182 M HN 0.190 nan 8.290 nan 0.000 0.481 183 T N -0.990 113.623 114.554 0.100 0.000 2.888 183 T HA 0.592 4.942 4.350 0.000 0.000 0.284 183 T C -2.294 172.302 174.700 -0.173 0.000 1.017 183 T CA -1.687 60.428 62.100 0.025 0.000 1.022 183 T CB 1.471 70.321 68.868 -0.029 0.000 1.013 183 T HN 0.535 nan 8.240 nan 0.000 0.465 184 P HA -0.173 nan 4.420 nan 0.000 0.216 184 P C 1.218 178.311 177.300 -0.345 0.000 1.150 184 P CA 1.232 63.992 63.100 -0.567 0.000 0.837 184 P CB 0.249 31.588 31.700 -0.602 0.000 0.786 185 Q N 0.281 119.905 119.800 -0.295 0.000 2.061 185 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 185 Q C 2.536 178.433 176.000 -0.171 0.000 0.984 185 Q CA 2.327 58.014 55.803 -0.195 0.000 0.846 185 Q CB -1.176 27.496 28.738 -0.110 0.000 0.902 185 Q HN 0.223 nan 8.270 nan 0.000 0.421 186 A N -0.123 122.572 122.820 -0.209 0.000 1.972 186 A HA -0.127 4.193 4.320 0.000 0.000 0.219 186 A C 2.284 179.618 177.584 -0.416 0.000 1.169 186 A CA 1.338 53.164 52.037 -0.352 0.000 0.635 186 A CB -0.624 18.197 19.000 -0.298 0.000 0.810 186 A HN 0.232 nan 8.150 nan 0.000 0.446 187 V N -0.344 119.475 119.914 -0.159 0.000 2.358 187 V HA -0.190 3.930 4.120 0.000 0.000 0.246 187 V C 2.400 178.472 176.094 -0.037 0.000 1.047 187 V CA 1.551 63.877 62.300 0.043 0.000 1.035 187 V CB -0.676 31.203 31.823 0.093 0.000 0.658 187 V HN 0.458 nan 8.190 nan 0.000 0.452 188 L N 0.312 121.428 121.223 -0.179 0.000 2.156 188 L HA 0.021 4.361 4.340 0.000 0.000 0.208 188 L C 2.560 179.371 176.870 -0.099 0.000 1.095 188 L CA 1.938 56.663 54.840 -0.192 0.000 0.770 188 L CB -1.553 40.390 42.059 -0.194 0.000 0.914 188 L HN 0.302 nan 8.230 nan 0.000 0.439 189 A N -0.898 121.830 122.820 -0.154 0.000 1.877 189 A HA -0.210 4.111 4.320 0.000 0.000 0.216 189 A C 2.117 179.669 177.584 -0.052 0.000 1.186 189 A CA 1.472 53.417 52.037 -0.153 0.000 0.620 189 A CB -0.789 18.032 19.000 -0.298 0.000 0.822 189 A HN 0.291 nan 8.150 nan 0.000 0.443 190 F N 0.076 120.017 119.950 -0.015 0.000 2.095 190 F HA -0.157 4.370 4.527 0.000 0.000 0.298 190 F C 2.562 178.351 175.800 -0.017 0.000 1.104 190 F CA 1.045 59.041 58.000 -0.007 0.000 1.232 190 F CB -1.219 37.781 39.000 0.001 0.000 0.987 190 F HN 0.019 nan 8.300 nan 0.000 0.475 191 V N 0.156 120.170 119.914 0.166 0.000 2.380 191 V HA -0.348 3.772 4.120 0.000 0.000 0.251 191 V C 2.569 178.688 176.094 0.042 0.000 1.063 191 V CA 1.839 64.173 62.300 0.058 0.000 1.055 191 V CB -1.422 30.378 31.823 -0.038 0.000 0.657 191 V HN 0.381 nan 8.190 nan 0.000 0.455 192 A N -0.690 122.153 122.820 0.038 0.000 2.067 192 A HA -0.044 4.276 4.320 0.000 0.000 0.219 192 A C 2.014 179.624 177.584 0.044 0.000 1.158 192 A CA 1.325 53.381 52.037 0.031 0.000 0.661 192 A CB -0.362 18.650 19.000 0.020 0.000 0.801 192 A HN 0.568 nan 8.150 nan 0.000 0.452 193 L N -0.312 120.957 121.223 0.076 0.000 2.592 193 L HA 0.245 4.585 4.340 0.000 0.000 0.227 193 L C 0.142 177.049 176.870 0.061 0.000 1.127 193 L CA -0.343 54.543 54.840 0.077 0.000 0.884 193 L CB -0.246 41.885 42.059 0.120 0.000 1.065 193 L HN 0.234 nan 8.230 nan 0.000 0.457 194 I N 2.200 122.802 120.570 0.054 0.000 2.741 194 I HA -0.013 4.157 4.170 0.000 0.000 0.288 194 I C -1.766 174.365 176.117 0.023 0.000 1.192 194 I CA -1.412 59.908 61.300 0.033 0.000 1.426 194 I CB 0.218 38.235 38.000 0.027 0.000 1.367 194 I HN -0.156 nan 8.210 nan 0.000 0.563 195 P HA 0.105 nan 4.420 nan 0.000 0.269 195 P C -2.440 174.867 177.300 0.012 0.000 1.215 195 P CA -0.820 62.286 63.100 0.010 0.000 0.780 195 P CB -0.100 31.597 31.700 -0.005 0.000 0.898 196 P HA 0.060 nan 4.420 nan 0.000 0.268 196 P C -0.439 176.871 177.300 0.016 0.000 1.205 196 P CA 0.369 63.477 63.100 0.014 0.000 0.771 196 P CB 0.138 31.846 31.700 0.014 0.000 0.858 197 T N 4.136 118.697 114.554 0.011 0.000 2.779 197 T HA 0.208 4.558 4.350 0.000 0.000 0.296 197 T C 0.469 175.179 174.700 0.017 0.000 0.938 197 T CA -0.112 61.992 62.100 0.006 0.000 1.119 197 T CB -0.271 68.582 68.868 -0.025 0.000 0.891 197 T HN 0.165 nan 8.240 nan 0.000 0.526 198 L N 6.608 127.852 121.223 0.035 0.000 2.395 198 L HA 0.336 4.676 4.340 0.000 0.000 0.269 198 L C -1.499 175.410 176.870 0.065 0.000 1.133 198 L CA -2.162 52.714 54.840 0.060 0.000 0.812 198 L CB 0.281 42.392 42.059 0.088 0.000 1.125 198 L HN 0.387 nan 8.230 nan 0.000 0.452 199 P HA -0.028 nan 4.420 nan 0.000 0.269 199 P C 0.396 177.784 177.300 0.147 0.000 1.217 199 P CA 0.216 63.377 63.100 0.101 0.000 0.783 199 P CB 0.448 32.214 31.700 0.110 0.000 0.898 200 G N 0.851 109.785 108.800 0.223 0.000 2.338 200 G HA2 -0.197 3.763 3.960 0.000 0.000 0.296 200 G HA3 -0.197 3.763 3.960 0.000 0.000 0.296 200 G C 0.036 175.106 174.900 0.282 0.000 1.040 200 G CA 0.082 45.359 45.100 0.295 0.000 1.004 200 G HN 0.654 nan 8.290 nan 0.000 0.509 201 T N 1.768 116.452 114.554 0.217 0.000 2.910 201 T HA 0.325 4.676 4.350 0.000 0.000 0.323 201 T C 0.365 175.198 174.700 0.222 0.000 1.091 201 T CA -0.562 61.645 62.100 0.179 0.000 0.960 201 T CB 0.115 68.963 68.868 -0.032 0.000 1.024 201 T HN 0.433 nan 8.240 nan 0.000 0.509 202 N N 4.468 123.387 118.700 0.365 0.000 2.419 202 N HA 0.312 5.052 4.740 0.000 0.000 0.264 202 N C -0.644 175.085 175.510 0.365 0.000 1.031 202 N CA -0.305 52.991 53.050 0.409 0.000 0.951 202 N CB 1.714 40.369 38.487 0.280 0.000 1.101 202 N HN 0.489 nan 8.380 nan 0.000 0.488 203 I N 2.572 123.335 120.570 0.322 0.000 2.355 203 I HA 0.191 4.361 4.170 0.000 0.000 0.288 203 I C -0.220 176.075 176.117 0.296 0.000 0.999 203 I CA -0.798 60.641 61.300 0.232 0.000 1.163 203 I CB 1.857 39.874 38.000 0.028 0.000 1.316 203 I HN 0.054 nan 8.210 nan 0.000 0.454 204 V N 7.919 127.991 119.914 0.264 0.000 2.364 204 V HA 0.368 4.488 4.120 0.000 0.000 0.272 204 V C 0.302 176.518 176.094 0.202 0.000 1.036 204 V CA -0.277 62.172 62.300 0.247 0.000 0.880 204 V CB 1.490 33.428 31.823 0.191 0.000 0.991 204 V HN 0.482 nan 8.190 nan 0.000 0.460 205 L N 4.133 125.470 121.223 0.190 0.000 2.334 205 L HA 0.882 5.222 4.340 0.000 0.000 0.270 205 L C 0.637 177.611 176.870 0.173 0.000 1.018 205 L CA -0.436 54.483 54.840 0.131 0.000 0.811 205 L CB 1.954 44.091 42.059 0.131 0.000 1.271 205 L HN 0.707 nan 8.230 nan 0.000 0.443 206 G N 0.078 108.966 108.800 0.147 0.000 2.533 206 G HA2 0.751 4.711 3.960 0.000 0.000 0.304 206 G HA3 0.751 4.711 3.960 0.000 0.000 0.304 206 G C -1.551 173.460 174.900 0.186 0.000 1.263 206 G CA -0.428 44.853 45.100 0.302 0.000 0.964 206 G HN 0.743 nan 8.290 nan 0.000 0.479 207 A N -0.237 122.720 122.820 0.228 0.000 2.350 207 A HA 0.937 5.257 4.320 0.000 0.000 0.318 207 A C -1.327 176.334 177.584 0.128 0.000 1.132 207 A CA -0.704 51.413 52.037 0.134 0.000 0.811 207 A CB 1.994 21.051 19.000 0.096 0.000 1.313 207 A HN 1.682 nan 8.150 nan 0.000 0.454 208 L N 0.612 121.881 121.223 0.077 0.000 2.781 208 L HA 0.512 4.853 4.340 0.000 0.000 0.256 208 L C -2.936 173.980 176.870 0.077 0.000 0.930 208 L CA -0.828 54.046 54.840 0.057 0.000 0.967 208 L CB 1.605 43.650 42.059 -0.023 0.000 1.551 208 L HN 0.495 nan 8.230 nan 0.000 0.445 209 P HA 0.261 nan 4.420 nan 0.000 0.271 209 P C 0.392 177.753 177.300 0.102 0.000 1.218 209 P CA -0.126 63.018 63.100 0.073 0.000 0.780 209 P CB 0.751 32.482 31.700 0.052 0.000 0.901 210 E N 2.251 122.509 120.200 0.098 0.000 2.065 210 E HA -0.332 4.018 4.350 0.000 0.000 0.201 210 E C 1.207 177.859 176.600 0.086 0.000 1.016 210 E CA 2.045 58.503 56.400 0.097 0.000 0.818 210 E CB -0.165 29.565 29.700 0.050 0.000 0.749 210 E HN 0.573 nan 8.360 nan 0.000 0.453 211 D N -0.216 120.220 120.400 0.059 0.000 2.116 211 D HA -0.254 4.386 4.640 0.000 0.000 0.193 211 D C 2.116 178.452 176.300 0.059 0.000 0.998 211 D CA 1.178 55.206 54.000 0.046 0.000 0.836 211 D CB -0.444 40.376 40.800 0.034 0.000 0.951 211 D HN 0.059 nan 8.370 nan 0.000 0.449 212 R N 0.341 120.884 120.500 0.071 0.000 2.153 212 R HA -0.063 4.277 4.340 0.000 0.000 0.218 212 R C 2.215 178.582 176.300 0.111 0.000 1.072 212 R CA 1.251 57.393 56.100 0.070 0.000 0.990 212 R CB -1.280 29.051 30.300 0.053 0.000 0.889 212 R HN 0.544 nan 8.270 nan 0.000 0.452 213 H N -0.739 118.337 119.070 0.010 0.000 2.387 213 H HA -0.007 4.549 4.556 0.000 0.000 0.299 213 H C 1.755 177.072 175.328 -0.018 0.000 1.090 213 H CA 1.675 57.721 56.048 -0.003 0.000 1.332 213 H CB 0.121 29.884 29.762 0.000 0.000 1.386 213 H HN 0.158 nan 8.280 nan 0.000 0.516 214 I N 0.777 121.416 120.570 0.116 0.000 2.202 214 I HA -0.253 3.917 4.170 0.000 0.000 0.242 214 I C 1.749 177.885 176.117 0.032 0.000 1.091 214 I CA 1.254 62.566 61.300 0.020 0.000 1.368 214 I CB -0.207 37.793 38.000 -0.000 0.000 1.058 214 I HN 0.340 nan 8.210 nan 0.000 0.410 215 D N 0.499 120.924 120.400 0.042 0.000 2.178 215 D HA -0.162 4.478 4.640 0.000 0.000 0.202 215 D C 2.198 178.517 176.300 0.033 0.000 0.974 215 D CA 0.944 54.962 54.000 0.030 0.000 0.841 215 D CB -0.301 40.516 40.800 0.028 0.000 0.953 215 D HN 0.245 nan 8.370 nan 0.000 0.478 216 R N 0.197 120.730 120.500 0.054 0.000 2.148 216 R HA 0.036 4.376 4.340 0.000 0.000 0.227 216 R C 2.255 178.580 176.300 0.041 0.000 1.103 216 R CA 0.403 56.530 56.100 0.046 0.000 0.983 216 R CB -0.092 30.235 30.300 0.045 0.000 0.874 216 R HN 0.173 nan 8.270 nan 0.000 0.451 217 L N -0.430 120.825 121.223 0.054 0.000 2.127 217 L HA 0.083 4.423 4.340 0.000 0.000 0.203 217 L C 2.048 178.908 176.870 -0.017 0.000 1.080 217 L CA 1.002 55.843 54.840 0.001 0.000 0.768 217 L CB -0.308 41.723 42.059 -0.048 0.000 0.924 217 L HN 0.238 nan 8.230 nan 0.000 0.444 218 A N 0.661 123.477 122.820 -0.007 0.000 2.186 218 A HA -0.207 4.113 4.320 0.000 0.000 0.219 218 A C 1.961 179.540 177.584 -0.008 0.000 1.159 218 A CA 1.736 53.767 52.037 -0.009 0.000 0.680 218 A CB -0.372 18.626 19.000 -0.002 0.000 0.787 218 A HN 0.644 nan 8.150 nan 0.000 0.467 219 K N -0.828 119.570 120.400 -0.004 0.000 2.315 219 K HA 0.171 4.492 4.320 0.000 0.000 0.215 219 K C 0.425 177.021 176.600 -0.006 0.000 1.047 219 K CA -0.631 55.654 56.287 -0.003 0.000 1.020 219 K CB -0.268 32.235 32.500 0.004 0.000 1.211 219 K HN 0.023 nan 8.250 nan 0.000 0.462 220 R N 2.610 123.109 120.500 -0.002 0.000 2.543 220 R HA -0.015 4.325 4.340 0.000 0.000 0.348 220 R C -0.688 175.607 176.300 -0.008 0.000 0.981 220 R CA 0.333 56.432 56.100 -0.000 0.000 1.019 220 R CB -0.007 30.299 30.300 0.009 0.000 0.944 220 R HN 0.366 nan 8.270 nan 0.000 0.425 221 Q N 2.497 122.289 119.800 -0.014 0.000 2.286 221 Q HA 0.056 4.396 4.340 0.000 0.000 0.265 221 Q C -0.118 175.869 176.000 -0.022 0.000 1.080 221 Q CA 0.148 55.934 55.803 -0.029 0.000 0.906 221 Q CB 0.489 29.209 28.738 -0.030 0.000 1.227 221 Q HN 0.154 nan 8.270 nan 0.000 0.409 222 R N 4.853 125.331 120.500 -0.037 0.000 2.340 222 R HA 0.254 4.594 4.340 0.000 0.000 0.300 222 R C -2.281 173.993 176.300 -0.044 0.000 1.069 222 R CA -1.998 54.093 56.100 -0.015 0.000 0.984 222 R CB 0.433 30.732 30.300 -0.001 0.000 1.003 222 R HN 0.427 nan 8.270 nan 0.000 0.459 223 P HA 0.090 nan 4.420 nan 0.000 0.264 223 P C 0.113 177.402 177.300 -0.019 0.000 1.229 223 P CA 0.691 63.787 63.100 -0.007 0.000 0.780 223 P CB 0.647 32.361 31.700 0.023 0.000 0.808 224 G N 2.167 110.933 108.800 -0.056 0.000 2.238 224 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 224 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 224 G C 0.136 174.931 174.900 -0.176 0.000 0.996 224 G CA -0.063 45.005 45.100 -0.054 0.000 0.632 224 G HN 0.638 nan 8.290 nan 0.000 0.503 225 E N 0.850 120.829 120.200 -0.368 0.000 2.342 225 E HA 0.650 5.001 4.350 0.000 0.000 0.257 225 E C 0.406 176.728 176.600 -0.464 0.000 1.150 225 E CA -0.536 55.342 56.400 -0.871 0.000 0.926 225 E CB 0.446 29.680 29.700 -0.776 0.000 1.074 225 E HN 0.610 nan 8.360 nan 0.000 0.449 226 R N 1.909 122.152 120.500 -0.428 0.000 2.561 226 R HA 0.239 4.579 4.340 0.000 0.000 0.266 226 R C -1.283 174.995 176.300 -0.036 0.000 1.091 226 R CA -0.924 55.087 56.100 -0.148 0.000 0.927 226 R CB 0.218 30.457 30.300 -0.101 0.000 1.240 226 R HN 0.436 nan 8.270 nan 0.000 0.449 227 L N 2.874 124.084 121.223 -0.022 0.000 2.774 227 L HA 0.059 4.399 4.340 0.000 0.000 0.284 227 L C -0.608 176.307 176.870 0.075 0.000 1.149 227 L CA 0.956 55.808 54.840 0.021 0.000 1.069 227 L CB -0.366 41.692 42.059 -0.002 0.000 1.407 227 L HN 0.635 nan 8.230 nan 0.000 0.460 228 D N 3.686 124.174 120.400 0.148 0.000 2.485 228 D HA 0.121 4.761 4.640 0.000 0.000 0.221 228 D C 1.126 177.495 176.300 0.115 0.000 1.112 228 D CA -0.167 53.928 54.000 0.159 0.000 0.911 228 D CB 0.489 41.434 40.800 0.240 0.000 1.019 228 D HN 0.527 nan 8.370 nan 0.000 0.516 229 L N 2.181 123.441 121.223 0.062 0.000 2.191 229 L HA -0.130 4.210 4.340 0.000 0.000 0.212 229 L C 2.262 179.145 176.870 0.021 0.000 1.103 229 L CA 1.079 55.934 54.840 0.024 0.000 0.769 229 L CB -0.245 41.819 42.059 0.008 0.000 0.908 229 L HN 0.420 nan 8.230 nan 0.000 0.438 230 A N -0.230 122.609 122.820 0.031 0.000 1.902 230 A HA -0.280 4.040 4.320 0.000 0.000 0.217 230 A C 2.221 179.815 177.584 0.016 0.000 1.181 230 A CA 1.990 54.036 52.037 0.014 0.000 0.623 230 A CB -0.424 18.583 19.000 0.011 0.000 0.818 230 A HN 0.374 nan 8.150 nan 0.000 0.443 231 M N -0.320 119.309 119.600 0.049 0.000 2.132 231 M HA -0.002 4.478 4.480 0.000 0.000 0.263 231 M C 1.863 178.220 176.300 0.096 0.000 1.065 231 M CA 1.390 56.728 55.300 0.063 0.000 1.122 231 M CB -0.552 32.109 32.600 0.101 0.000 1.365 231 M HN 0.383 nan 8.290 nan 0.000 0.411 232 L N -0.115 121.172 121.223 0.108 0.000 2.012 232 L HA -0.194 4.146 4.340 0.000 0.000 0.210 232 L C 2.242 179.112 176.870 -0.000 0.000 1.073 232 L CA 2.203 57.080 54.840 0.062 0.000 0.748 232 L CB -1.034 40.977 42.059 -0.080 0.000 0.891 232 L HN 0.461 nan 8.230 nan 0.000 0.431 233 A N -0.389 122.422 122.820 -0.016 0.000 1.898 233 A HA -0.134 4.187 4.320 0.000 0.000 0.216 233 A C 2.469 180.046 177.584 -0.012 0.000 1.181 233 A CA 1.653 53.680 52.037 -0.017 0.000 0.620 233 A CB -0.782 18.205 19.000 -0.021 0.000 0.819 233 A HN 0.576 nan 8.150 nan 0.000 0.442 234 A N -0.212 122.595 122.820 -0.021 0.000 1.892 234 A HA -0.173 4.147 4.320 0.000 0.000 0.218 234 A C 2.062 179.614 177.584 -0.054 0.000 1.188 234 A CA 1.933 53.940 52.037 -0.049 0.000 0.631 234 A CB -0.612 18.353 19.000 -0.058 0.000 0.822 234 A HN 0.531 nan 8.150 nan 0.000 0.447 235 I N -0.032 120.521 120.570 -0.028 0.000 2.361 235 I HA -0.180 3.990 4.170 0.000 0.000 0.251 235 I C 2.415 178.584 176.117 0.086 0.000 1.133 235 I CA 1.187 62.463 61.300 -0.039 0.000 1.413 235 I CB -0.452 37.545 38.000 -0.004 0.000 1.073 235 I HN 0.298 nan 8.210 nan 0.000 0.424 236 R N -0.493 120.060 120.500 0.087 0.000 2.073 236 R HA -0.104 4.236 4.340 0.000 0.000 0.229 236 R C 2.421 178.768 176.300 0.079 0.000 1.120 236 R CA 1.252 57.424 56.100 0.120 0.000 0.967 236 R CB -0.513 29.844 30.300 0.093 0.000 0.862 236 R HN 0.298 nan 8.270 nan 0.000 0.436 237 R N 1.146 121.657 120.500 0.018 0.000 2.070 237 R HA -0.123 4.218 4.340 0.000 0.000 0.233 237 R C 2.122 178.398 176.300 -0.040 0.000 1.137 237 R CA 1.577 57.669 56.100 -0.014 0.000 0.945 237 R CB -0.328 29.946 30.300 -0.044 0.000 0.845 237 R HN 0.024 nan 8.270 nan 0.000 0.430 238 V N 0.244 120.106 119.914 -0.086 0.000 2.380 238 V HA -0.278 3.842 4.120 0.000 0.000 0.251 238 V C 1.854 177.809 176.094 -0.232 0.000 1.063 238 V CA 1.849 64.037 62.300 -0.186 0.000 1.055 238 V CB -0.641 31.021 31.823 -0.268 0.000 0.657 238 V HN 0.394 nan 8.190 nan 0.000 0.455 239 Y N 0.811 121.062 120.300 -0.082 0.000 2.519 239 Y HA 0.156 4.706 4.550 0.000 0.000 0.287 239 Y C 2.349 178.235 175.900 -0.024 0.000 1.128 239 Y CA 0.816 58.886 58.100 -0.050 0.000 1.282 239 Y CB -0.618 37.827 38.460 -0.025 0.000 1.027 239 Y HN 0.240 nan 8.280 nan 0.000 0.551 240 G N -0.020 108.840 108.800 0.100 0.000 2.414 240 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 240 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 240 G C 1.621 176.533 174.900 0.020 0.000 1.188 240 G CA 0.784 45.922 45.100 0.064 0.000 0.783 240 G HN 0.320 nan 8.290 nan 0.000 0.537 241 L N -0.040 121.166 121.223 -0.028 0.000 2.079 241 L HA -0.066 4.275 4.340 0.000 0.000 0.210 241 L C 2.705 179.532 176.870 -0.072 0.000 1.081 241 L CA 0.564 55.366 54.840 -0.063 0.000 0.752 241 L CB -0.476 41.514 42.059 -0.114 0.000 0.896 241 L HN 0.239 nan 8.230 nan 0.000 0.433 242 L N 0.318 121.491 121.223 -0.083 0.000 2.046 242 L HA -0.145 4.195 4.340 0.000 0.000 0.208 242 L C 2.632 179.491 176.870 -0.018 0.000 1.077 242 L CA 1.982 56.772 54.840 -0.083 0.000 0.747 242 L CB -0.705 41.287 42.059 -0.111 0.000 0.896 242 L HN 0.132 nan 8.230 nan 0.000 0.432 243 A N -0.257 122.579 122.820 0.026 0.000 1.858 243 A HA -0.226 4.094 4.320 0.000 0.000 0.216 243 A C 2.126 179.733 177.584 0.038 0.000 1.190 243 A CA 1.889 53.951 52.037 0.041 0.000 0.617 243 A CB -0.860 18.176 19.000 0.059 0.000 0.827 243 A HN 0.598 nan 8.150 nan 0.000 0.443 244 N N -0.097 118.626 118.700 0.038 0.000 2.069 244 N HA -0.120 4.620 4.740 0.000 0.000 0.191 244 N C 1.822 177.394 175.510 0.102 0.000 1.031 244 N CA 2.061 55.150 53.050 0.065 0.000 0.852 244 N CB -1.016 37.497 38.487 0.042 0.000 1.018 244 N HN 0.542 nan 8.380 nan 0.000 0.423 245 T N 1.321 115.901 114.554 0.044 0.000 2.635 245 T HA -0.100 4.250 4.350 0.000 0.000 0.267 245 T C 2.189 176.980 174.700 0.152 0.000 1.040 245 T CA 1.492 63.638 62.100 0.077 0.000 1.156 245 T CB -0.624 68.179 68.868 -0.109 0.000 0.863 245 T HN 0.005 nan 8.240 nan 0.000 0.430 246 V N 1.456 121.410 119.914 0.067 0.000 2.332 246 V HA -0.199 3.921 4.120 0.000 0.000 0.248 246 V C 2.582 178.727 176.094 0.085 0.000 1.055 246 V CA 1.864 64.197 62.300 0.056 0.000 1.038 246 V CB -0.703 31.123 31.823 0.004 0.000 0.651 246 V HN 0.361 nan 8.190 nan 0.000 0.450 247 R N -1.285 119.272 120.500 0.095 0.000 2.115 247 R HA -0.159 4.181 4.340 0.000 0.000 0.226 247 R C 2.379 178.766 176.300 0.144 0.000 1.100 247 R CA 1.427 57.581 56.100 0.091 0.000 0.980 247 R CB -0.330 30.016 30.300 0.077 0.000 0.875 247 R HN 0.623 nan 8.270 nan 0.000 0.445 248 Y N 1.192 121.536 120.300 0.074 0.000 2.114 248 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 248 Y C 1.772 177.740 175.900 0.113 0.000 1.143 248 Y CA 1.740 59.902 58.100 0.104 0.000 1.135 248 Y CB -0.333 38.219 38.460 0.153 0.000 0.980 248 Y HN 0.005 nan 8.280 nan 0.000 0.499 249 L N 0.123 121.468 121.223 0.203 0.000 2.265 249 L HA -0.217 4.123 4.340 0.000 0.000 0.215 249 L C 2.277 179.156 176.870 0.015 0.000 1.117 249 L CA 1.332 56.231 54.840 0.098 0.000 0.782 249 L CB -0.465 41.721 42.059 0.212 0.000 0.914 249 L HN 0.366 nan 8.230 nan 0.000 0.441 250 Q N -1.495 118.318 119.800 0.022 0.000 2.302 250 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 250 Q C 1.781 177.771 176.000 -0.018 0.000 0.936 250 Q CA 0.674 56.482 55.803 0.008 0.000 0.886 250 Q CB 0.118 28.868 28.738 0.020 0.000 0.986 250 Q HN 0.488 nan 8.270 nan 0.000 0.487 251 C N 0.815 120.089 119.300 -0.043 0.000 2.449 251 C HA 0.243 4.704 4.460 0.000 0.000 0.322 251 C C 1.574 176.504 174.990 -0.100 0.000 1.309 251 C CA 0.470 59.454 59.018 -0.056 0.000 1.657 251 C CB -1.444 26.270 27.740 -0.042 0.000 1.718 251 C HN 0.820 nan 8.230 nan 0.000 0.596 252 G N 0.485 109.223 108.800 -0.104 0.000 2.205 252 G HA2 -0.173 3.787 3.960 0.000 0.000 0.261 252 G HA3 -0.173 3.787 3.960 0.000 0.000 0.261 252 G C 0.522 175.309 174.900 -0.189 0.000 0.980 252 G CA 0.175 45.210 45.100 -0.109 0.000 0.632 252 G HN 0.849 nan 8.290 nan 0.000 0.533 253 G N -0.170 108.397 108.800 -0.389 0.000 2.562 253 G HA2 0.450 4.410 3.960 0.000 0.000 0.233 253 G HA3 0.450 4.410 3.960 0.000 0.000 0.233 253 G C 0.136 174.815 174.900 -0.368 0.000 1.266 253 G CA 1.221 45.920 45.100 -0.668 0.000 0.852 253 G HN 1.227 nan 8.290 nan 0.000 0.581 254 S N 0.946 116.563 115.700 -0.138 0.000 2.521 254 S HA 0.486 4.956 4.470 0.000 0.000 0.295 254 S C 0.833 175.537 174.600 0.174 0.000 1.098 254 S CA -0.782 57.435 58.200 0.027 0.000 0.999 254 S CB 0.742 63.910 63.200 -0.054 0.000 1.034 254 S HN 0.739 nan 8.310 nan 0.000 0.483 255 W N 5.829 127.096 121.300 -0.056 0.000 2.481 255 W HA 0.010 4.670 4.660 0.000 0.000 0.293 255 W C 1.203 177.731 176.519 0.015 0.000 1.201 255 W CA 0.348 57.584 57.345 -0.182 0.000 1.328 255 W CB -0.685 28.298 29.460 -0.796 0.000 1.112 255 W HN 0.677 nan 8.180 nan 0.000 0.546 256 R N 1.133 121.163 120.500 -0.785 0.000 2.073 256 R HA -0.181 4.159 4.340 0.000 0.000 0.234 256 R C 2.205 178.358 176.300 -0.245 0.000 1.134 256 R CA 1.976 57.584 56.100 -0.820 0.000 0.952 256 R CB -0.969 28.774 30.300 -0.929 0.000 0.850 256 R HN 0.294 nan 8.270 nan 0.000 0.433 257 E N 0.770 120.866 120.200 -0.172 0.000 2.118 257 E HA -0.189 4.161 4.350 0.000 0.000 0.195 257 E C 0.576 177.185 176.600 0.015 0.000 0.992 257 E CA 1.427 57.789 56.400 -0.063 0.000 0.804 257 E CB 0.142 29.810 29.700 -0.054 0.000 0.741 257 E HN 0.270 nan 8.360 nan 0.000 0.458 258 D N -0.823 119.619 120.400 0.071 0.000 2.369 258 D HA -0.047 4.593 4.640 0.000 0.000 0.211 258 D C 1.019 177.382 176.300 0.105 0.000 1.077 258 D CA -0.208 53.842 54.000 0.084 0.000 0.842 258 D CB -0.416 40.454 40.800 0.116 0.000 0.947 258 D HN 0.362 nan 8.370 nan 0.000 0.509 259 W N 2.057 123.356 121.300 -0.002 0.000 2.318 259 W HA -0.203 4.457 4.660 0.000 0.000 0.313 259 W C 1.747 178.288 176.519 0.037 0.000 1.221 259 W CA 1.847 59.232 57.345 0.067 0.000 1.266 259 W CB -0.334 29.172 29.460 0.077 0.000 1.150 259 W HN 0.086 nan 8.180 nan 0.000 0.496 260 G N 0.306 109.149 108.800 0.072 0.000 2.601 260 G HA2 -0.275 3.685 3.960 0.000 0.000 0.214 260 G HA3 -0.275 3.685 3.960 0.000 0.000 0.214 260 G C 1.235 176.078 174.900 -0.094 0.000 1.132 260 G CA 0.542 45.627 45.100 -0.024 0.000 0.761 260 G HN 0.504 nan 8.290 nan 0.000 0.550 261 Q N -0.954 118.769 119.800 -0.128 0.000 2.319 261 Q HA 0.253 4.593 4.340 0.000 0.000 0.202 261 Q C 1.677 177.612 176.000 -0.108 0.000 0.896 261 Q CA -0.206 55.547 55.803 -0.082 0.000 0.942 261 Q CB 0.286 28.991 28.738 -0.054 0.000 1.083 261 Q HN 0.372 nan 8.270 nan 0.000 0.510 262 L N -0.293 120.772 121.223 -0.263 0.000 2.202 262 L HA 0.141 4.481 4.340 0.000 0.000 0.205 262 L C 1.019 177.787 176.870 -0.168 0.000 1.083 262 L CA 1.192 55.882 54.840 -0.251 0.000 0.790 262 L CB 0.035 41.811 42.059 -0.472 0.000 0.942 262 L HN 0.157 nan 8.230 nan 0.000 0.452 278 A N 0.277 123.095 122.820 -0.004 0.000 2.167 278 A HA 0.501 4.821 4.320 0.000 0.000 0.220 278 A C 0.961 178.553 177.584 0.014 0.000 1.548 278 A CA 1.507 53.542 52.037 -0.003 0.000 1.583 278 A CB -2.038 16.951 19.000 -0.018 0.000 0.761 278 A HN 1.413 nan 8.150 nan 0.000 0.627 279 G N -0.553 108.258 108.800 0.018 0.000 2.353 279 G HA2 0.131 4.091 3.960 0.000 0.000 0.615 279 G HA3 0.131 4.091 3.960 0.000 0.000 0.615 279 G C -3.058 171.861 174.900 0.031 0.000 1.280 279 G CA -0.401 44.714 45.100 0.026 0.000 1.000 279 G HN 0.388 nan 8.290 nan 0.000 0.516 280 P HA 0.415 nan 4.420 nan 0.000 0.279 280 P C -0.237 177.100 177.300 0.062 0.000 1.282 280 P CA -0.584 62.542 63.100 0.043 0.000 0.788 280 P CB 0.706 32.432 31.700 0.043 0.000 1.139 281 R N 1.347 121.887 120.500 0.067 0.000 2.401 281 R HA 0.225 4.565 4.340 0.000 0.000 0.299 281 R C -1.706 174.691 176.300 0.162 0.000 1.064 281 R CA -1.193 54.966 56.100 0.098 0.000 1.000 281 R CB -0.298 30.039 30.300 0.061 0.000 0.973 281 R HN 0.387 nan 8.270 nan 0.000 0.438 282 P HA 0.000 nan 4.420 nan 0.000 0.278 282 P C -1.090 176.397 177.300 0.312 0.000 1.238 282 P CA -0.172 63.075 63.100 0.245 0.000 0.794 282 P CB 0.756 32.583 31.700 0.211 0.000 0.955 283 H N 2.720 121.857 119.070 0.113 0.000 2.886 283 H HA 0.049 4.605 4.556 0.000 0.000 0.329 283 H C 1.343 176.658 175.328 -0.022 0.000 1.044 283 H CA -0.077 56.017 56.048 0.077 0.000 1.456 283 H CB 0.928 30.706 29.762 0.027 0.000 1.464 283 H HN 0.435 nan 8.280 nan 0.000 0.573 284 I N 4.329 124.625 120.570 -0.456 0.000 2.229 284 I HA -0.266 3.904 4.170 0.000 0.000 0.250 284 I C 2.092 177.995 176.117 -0.357 0.000 1.096 284 I CA 1.941 62.892 61.300 -0.581 0.000 1.358 284 I CB -0.322 37.437 38.000 -0.403 0.000 1.047 284 I HN 0.818 nan 8.210 nan 0.000 0.422 285 G N -0.606 107.987 108.800 -0.345 0.000 2.653 285 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 285 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 285 G C 0.832 175.767 174.900 0.058 0.000 1.138 285 G CA 0.752 45.859 45.100 0.010 0.000 0.782 285 G HN 0.420 nan 8.290 nan 0.000 0.535 286 D N -0.249 120.171 120.400 0.033 0.000 2.431 286 D HA 0.118 4.758 4.640 0.000 0.000 0.213 286 D C 1.323 177.596 176.300 -0.045 0.000 1.130 286 D CA 0.260 54.270 54.000 0.016 0.000 0.834 286 D CB 0.685 41.525 40.800 0.065 0.000 0.985 286 D HN 0.379 nan 8.370 nan 0.000 0.504 287 T N -2.925 111.567 114.554 -0.102 0.000 2.948 287 T HA 0.390 4.740 4.350 0.000 0.000 0.285 287 T C 1.612 176.223 174.700 -0.149 0.000 1.019 287 T CA -0.723 61.304 62.100 -0.120 0.000 1.013 287 T CB 1.413 70.177 68.868 -0.174 0.000 1.117 287 T HN -0.174 nan 8.240 nan 0.000 0.533 288 L N -0.374 120.698 121.223 -0.252 0.000 2.089 288 L HA -0.113 4.227 4.340 0.000 0.000 0.213 288 L C 2.434 179.114 176.870 -0.317 0.000 1.079 288 L CA 1.692 56.340 54.840 -0.319 0.000 0.758 288 L CB -0.721 41.124 42.059 -0.358 0.000 0.891 288 L HN 0.658 nan 8.230 nan 0.000 0.433 289 F N -0.794 119.119 119.950 -0.061 0.000 2.147 289 F HA -0.311 4.217 4.527 0.000 0.000 0.301 289 F C 2.760 178.530 175.800 -0.049 0.000 1.084 289 F CA 1.828 59.857 58.000 0.048 0.000 1.268 289 F CB -1.463 37.586 39.000 0.081 0.000 1.009 289 F HN 0.029 nan 8.300 nan 0.000 0.486 290 T N 0.089 114.652 114.554 0.016 0.000 2.996 290 T HA -0.119 4.232 4.350 0.000 0.000 0.271 290 T C 1.843 176.438 174.700 -0.176 0.000 1.126 290 T CA 0.837 62.878 62.100 -0.098 0.000 1.103 290 T CB -0.422 68.382 68.868 -0.107 0.000 0.870 290 T HN 0.222 nan 8.240 nan 0.000 0.528 291 L N -0.469 120.522 121.223 -0.388 0.000 2.395 291 L HA 0.177 4.517 4.340 0.000 0.000 0.218 291 L C 0.457 177.023 176.870 -0.506 0.000 1.130 291 L CA 0.453 54.982 54.840 -0.518 0.000 0.826 291 L CB -0.107 41.444 42.059 -0.846 0.000 0.941 291 L HN 0.244 nan 8.230 nan 0.000 0.451 292 F N -0.027 119.997 119.950 0.124 0.000 2.899 292 F HA 0.282 4.809 4.527 0.000 0.000 0.308 292 F C 0.872 176.847 175.800 0.292 0.000 1.221 292 F CA -0.354 57.720 58.000 0.124 0.000 1.265 292 F CB -0.221 38.819 39.000 0.068 0.000 1.253 292 F HN -0.178 nan 8.300 nan 0.000 0.534 293 R N 1.526 122.196 120.500 0.283 0.000 2.835 293 R HA 0.609 4.949 4.340 0.000 0.000 0.290 293 R C -0.681 175.712 176.300 0.155 0.000 1.410 293 R CA -0.151 56.102 56.100 0.255 0.000 1.590 293 R CB 0.882 31.200 30.300 0.030 0.000 1.288 293 R HN 0.271 nan 8.270 nan 0.000 0.637 294 A N 1.108 124.019 122.820 0.150 0.000 2.342 294 A HA 0.556 4.876 4.320 0.000 0.000 0.323 294 A C -1.989 175.634 177.584 0.066 0.000 1.125 294 A CA -1.629 50.470 52.037 0.103 0.000 0.785 294 A CB 1.500 20.564 19.000 0.108 0.000 1.221 294 A HN 0.073 nan 8.150 nan 0.000 0.463 295 P HA -0.258 nan 4.420 nan 0.000 0.217 295 P C 0.908 178.234 177.300 0.044 0.000 1.158 295 P CA 1.981 65.112 63.100 0.052 0.000 0.887 295 P CB 0.225 31.953 31.700 0.046 0.000 0.792 296 E N -0.612 119.594 120.200 0.010 0.000 2.108 296 E HA -0.197 4.153 4.350 0.000 0.000 0.203 296 E C 1.652 178.208 176.600 -0.072 0.000 1.022 296 E CA 1.231 57.609 56.400 -0.035 0.000 0.823 296 E CB -0.977 28.663 29.700 -0.100 0.000 0.744 296 E HN 0.309 nan 8.360 nan 0.000 0.456 297 L N 0.260 121.385 121.223 -0.162 0.000 2.591 297 L HA 0.167 4.507 4.340 0.000 0.000 0.228 297 L C 0.242 177.196 176.870 0.140 0.000 1.133 297 L CA -0.264 54.425 54.840 -0.252 0.000 0.880 297 L CB -0.169 41.619 42.059 -0.451 0.000 1.033 297 L HN 0.023 nan 8.230 nan 0.000 0.450 298 L N 0.875 122.159 121.223 0.101 0.000 2.289 298 L HA 0.531 4.871 4.340 0.000 0.000 0.285 298 L C 0.546 177.305 176.870 -0.185 0.000 1.049 298 L CA -0.423 54.409 54.840 -0.014 0.000 0.804 298 L CB 1.464 43.543 42.059 0.033 0.000 1.195 298 L HN 0.029 nan 8.230 nan 0.000 0.428 299 A N 4.860 127.296 122.820 -0.640 0.000 2.304 299 A HA 0.471 4.791 4.320 0.000 0.000 0.271 299 A C -1.743 175.688 177.584 -0.255 0.000 1.091 299 A CA -1.287 50.241 52.037 -0.848 0.000 0.812 299 A CB 0.289 18.644 19.000 -1.075 0.000 1.056 299 A HN 0.612 nan 8.150 nan 0.000 0.489 300 P HA -0.175 nan 4.420 nan 0.000 0.219 300 P C 1.257 178.528 177.300 -0.048 0.000 1.146 300 P CA 1.405 64.484 63.100 -0.036 0.000 0.808 300 P CB -0.011 31.692 31.700 0.005 0.000 0.779 301 N N -0.468 118.182 118.700 -0.082 0.000 2.519 301 N HA -0.133 4.607 4.740 0.000 0.000 0.186 301 N C 1.333 176.814 175.510 -0.047 0.000 1.062 301 N CA 1.378 54.390 53.050 -0.063 0.000 0.910 301 N CB -0.409 38.030 38.487 -0.080 0.000 0.958 301 N HN 0.141 nan 8.380 nan 0.000 0.445 302 G N 0.044 108.811 108.800 -0.055 0.000 2.195 302 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 302 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 302 G C -0.349 174.570 174.900 0.031 0.000 0.984 302 G CA 0.288 45.389 45.100 0.002 0.000 0.633 302 G HN 0.484 nan 8.290 nan 0.000 0.525 303 D N 0.061 120.429 120.400 -0.055 0.000 2.277 303 D HA 0.524 5.164 4.640 0.000 0.000 0.250 303 D C 0.991 177.196 176.300 -0.157 0.000 1.032 303 D CA -0.518 53.438 54.000 -0.073 0.000 0.947 303 D CB 1.151 41.880 40.800 -0.117 0.000 1.159 303 D HN 0.177 nan 8.370 nan 0.000 0.460 304 L N 1.834 122.954 121.223 -0.171 0.000 2.490 304 L HA -0.020 4.320 4.340 0.000 0.000 0.274 304 L C 0.150 176.951 176.870 -0.115 0.000 1.201 304 L CA -0.056 54.720 54.840 -0.106 0.000 0.869 304 L CB 0.129 42.081 42.059 -0.178 0.000 1.123 304 L HN 0.292 nan 8.230 nan 0.000 0.484 305 Y N 2.707 123.040 120.300 0.056 0.000 2.578 305 Y HA -0.104 4.446 4.550 0.000 0.000 0.339 305 Y C 1.469 177.181 175.900 -0.314 0.000 1.231 305 Y CA 0.318 58.353 58.100 -0.108 0.000 1.461 305 Y CB 0.281 38.685 38.460 -0.094 0.000 1.323 305 Y HN 0.569 nan 8.280 nan 0.000 0.590 306 N N 0.370 118.873 118.700 -0.328 0.000 2.061 306 N HA -0.242 4.499 4.740 0.000 0.000 0.193 306 N C 1.773 176.717 175.510 -0.943 0.000 1.030 306 N CA 2.100 54.687 53.050 -0.772 0.000 0.856 306 N CB -0.419 37.421 38.487 -1.078 0.000 1.023 306 N HN 0.538 nan 8.380 nan 0.000 0.424 307 V N -0.723 118.700 119.914 -0.817 0.000 2.250 307 V HA -0.315 3.805 4.120 0.000 0.000 0.253 307 V C 1.704 177.474 176.094 -0.539 0.000 1.065 307 V CA 1.849 63.736 62.300 -0.689 0.000 1.039 307 V CB -1.304 29.955 31.823 -0.940 0.000 0.647 307 V HN 0.120 nan 8.190 nan 0.000 0.446 308 F N 1.788 121.653 119.950 -0.142 0.000 2.186 308 F HA 0.182 4.709 4.527 0.000 0.000 0.299 308 F C 2.655 178.347 175.800 -0.180 0.000 1.090 308 F CA 0.842 58.748 58.000 -0.157 0.000 1.307 308 F CB -1.397 37.528 39.000 -0.126 0.000 1.019 308 F HN 0.195 nan 8.300 nan 0.000 0.489 309 A N -0.802 121.987 122.820 -0.052 0.000 2.015 309 A HA -0.137 4.183 4.320 0.000 0.000 0.219 309 A C 1.879 179.591 177.584 0.213 0.000 1.163 309 A CA 0.983 53.060 52.037 0.066 0.000 0.646 309 A CB -1.016 18.018 19.000 0.058 0.000 0.806 309 A HN 0.467 nan 8.150 nan 0.000 0.448 310 W N -0.473 120.856 121.300 0.047 0.000 2.584 310 W HA 0.213 4.873 4.660 0.000 0.000 0.264 310 W C 2.550 179.071 176.519 0.002 0.000 1.264 310 W CA 0.139 57.507 57.345 0.038 0.000 1.306 310 W CB -0.863 28.587 29.460 -0.017 0.000 1.110 310 W HN 0.436 nan 8.180 nan 0.000 0.606 311 A N 0.247 123.160 122.820 0.154 0.000 1.898 311 A HA -0.116 4.204 4.320 0.000 0.000 0.216 311 A C 2.070 179.632 177.584 -0.036 0.000 1.181 311 A CA 1.185 53.238 52.037 0.027 0.000 0.620 311 A CB -0.893 18.077 19.000 -0.049 0.000 0.819 311 A HN 0.159 nan 8.150 nan 0.000 0.442 312 L N -0.656 120.501 121.223 -0.110 0.000 2.201 312 L HA -0.154 4.187 4.340 0.000 0.000 0.212 312 L C 1.872 178.777 176.870 0.058 0.000 1.105 312 L CA 1.405 56.129 54.840 -0.195 0.000 0.775 312 L CB -0.847 40.777 42.059 -0.725 0.000 0.913 312 L HN 0.277 nan 8.230 nan 0.000 0.440 313 D N -0.009 120.539 120.400 0.247 0.000 2.144 313 D HA -0.128 4.513 4.640 0.000 0.000 0.200 313 D C 2.305 178.735 176.300 0.217 0.000 0.978 313 D CA 0.858 55.077 54.000 0.365 0.000 0.833 313 D CB 0.086 41.105 40.800 0.365 0.000 0.961 313 D HN 0.011 nan 8.370 nan 0.000 0.470 314 V N 0.609 120.607 119.914 0.140 0.000 2.379 314 V HA -0.154 3.966 4.120 0.000 0.000 0.245 314 V C 2.304 178.439 176.094 0.069 0.000 1.044 314 V CA 0.822 63.172 62.300 0.083 0.000 1.036 314 V CB -0.353 31.499 31.823 0.049 0.000 0.664 314 V HN 0.196 nan 8.190 nan 0.000 0.453 315 L N 1.033 122.285 121.223 0.049 0.000 2.187 315 L HA -0.095 4.245 4.340 0.000 0.000 0.213 315 L C 2.200 179.100 176.870 0.051 0.000 1.100 315 L CA 2.300 57.142 54.840 0.004 0.000 0.765 315 L CB -0.745 41.264 42.059 -0.084 0.000 0.904 315 L HN 0.237 nan 8.230 nan 0.000 0.437 316 A N -1.560 121.368 122.820 0.180 0.000 2.081 316 A HA -0.050 4.270 4.320 0.000 0.000 0.214 316 A C 2.361 180.042 177.584 0.162 0.000 1.158 316 A CA 0.855 53.047 52.037 0.260 0.000 0.724 316 A CB -0.332 18.943 19.000 0.459 0.000 0.826 316 A HN 0.418 nan 8.150 nan 0.000 0.463 317 K N -0.523 119.950 120.400 0.121 0.000 2.137 317 K HA -0.034 4.286 4.320 0.000 0.000 0.202 317 K C 2.050 178.676 176.600 0.043 0.000 1.052 317 K CA 0.405 56.739 56.287 0.079 0.000 0.961 317 K CB -0.042 32.498 32.500 0.066 0.000 0.741 317 K HN 0.194 nan 8.250 nan 0.000 0.452 318 R N 0.671 121.190 120.500 0.033 0.000 2.075 318 R HA -0.024 4.316 4.340 0.000 0.000 0.232 318 R C 2.185 178.473 176.300 -0.021 0.000 1.126 318 R CA 0.956 57.059 56.100 0.005 0.000 0.963 318 R CB -0.498 29.804 30.300 0.003 0.000 0.858 318 R HN 0.272 nan 8.270 nan 0.000 0.435 319 L N -0.036 121.179 121.223 -0.014 0.000 2.492 319 L HA 0.105 4.445 4.340 0.000 0.000 0.223 319 L C 2.424 179.281 176.870 -0.021 0.000 1.132 319 L CA 0.296 55.115 54.840 -0.036 0.000 0.850 319 L CB -0.249 41.788 42.059 -0.037 0.000 0.966 319 L HN 0.081 nan 8.230 nan 0.000 0.454 320 R N 0.392 120.898 120.500 0.010 0.000 2.115 320 R HA -0.102 4.238 4.340 0.000 0.000 0.230 320 R C 1.976 178.256 176.300 -0.033 0.000 1.111 320 R CA 1.575 57.685 56.100 0.017 0.000 0.976 320 R CB 0.050 30.377 30.300 0.046 0.000 0.870 320 R HN 0.345 nan 8.270 nan 0.000 0.445 321 S N -1.021 114.633 115.700 -0.075 0.000 2.575 321 S HA 0.242 4.712 4.470 0.000 0.000 0.237 321 S C 0.475 174.876 174.600 -0.333 0.000 0.975 321 S CA -0.523 57.587 58.200 -0.149 0.000 0.960 321 S CB 0.234 63.379 63.200 -0.091 0.000 0.822 321 S HN 0.020 nan 8.310 nan 0.000 0.472 322 M N 1.857 121.292 119.600 -0.276 0.000 2.291 322 M HA 0.337 4.817 4.480 0.000 0.000 0.324 322 M C -0.644 175.455 176.300 -0.335 0.000 1.148 322 M CA -0.151 54.959 55.300 -0.317 0.000 1.104 322 M CB 0.651 33.129 32.600 -0.203 0.000 1.483 322 M HN 0.314 nan 8.290 nan 0.000 0.467 323 H N 0.403 119.495 119.070 0.036 0.000 2.673 323 H HA 0.413 4.970 4.556 0.000 0.000 0.293 323 H C -1.020 174.332 175.328 0.040 0.000 1.065 323 H CA -0.747 55.323 56.048 0.037 0.000 1.236 323 H CB 0.790 30.685 29.762 0.222 0.000 1.389 323 H HN 0.291 nan 8.280 nan 0.000 0.481 324 V N 4.700 124.585 119.914 -0.048 0.000 2.498 324 V HA 0.228 4.349 4.120 0.000 0.000 0.279 324 V C -0.363 175.584 176.094 -0.245 0.000 1.048 324 V CA -0.173 62.113 62.300 -0.024 0.000 0.967 324 V CB 0.163 31.974 31.823 -0.020 0.000 0.988 324 V HN 0.541 nan 8.190 nan 0.000 0.473 325 F N 4.219 124.219 119.950 0.084 0.000 2.565 325 F HA 0.633 5.160 4.527 0.000 0.000 0.313 325 F C -0.199 175.643 175.800 0.070 0.000 1.091 325 F CA -0.895 57.147 58.000 0.071 0.000 0.915 325 F CB 1.828 40.868 39.000 0.067 0.000 1.208 325 F HN 0.170 nan 8.300 nan 0.000 0.453 326 I N 4.019 124.726 120.570 0.228 0.000 2.412 326 I HA 0.438 4.608 4.170 0.000 0.000 0.296 326 I C -0.964 175.226 176.117 0.122 0.000 0.987 326 I CA -0.879 60.514 61.300 0.156 0.000 1.180 326 I CB 1.502 39.564 38.000 0.103 0.000 1.340 326 I HN 0.362 nan 8.210 nan 0.000 0.455 327 L N 5.543 126.823 121.223 0.095 0.000 2.356 327 L HA 0.512 4.852 4.340 0.000 0.000 0.277 327 L C -0.697 176.101 176.870 -0.121 0.000 0.996 327 L CA -0.245 54.562 54.840 -0.055 0.000 0.822 327 L CB 1.497 43.479 42.059 -0.128 0.000 1.256 327 L HN 0.500 nan 8.230 nan 0.000 0.413 328 D N 2.957 123.258 120.400 -0.164 0.000 2.312 328 D HA 0.140 4.780 4.640 0.000 0.000 0.252 328 D C -0.303 175.826 176.300 -0.286 0.000 1.150 328 D CA 0.403 54.337 54.000 -0.110 0.000 0.870 328 D CB 0.656 41.423 40.800 -0.056 0.000 1.153 328 D HN 0.503 nan 8.370 nan 0.000 0.457 329 Y N 1.274 121.558 120.300 -0.027 0.000 2.524 329 Y HA 0.151 4.701 4.550 0.000 0.000 0.266 329 Y C 0.490 176.368 175.900 -0.037 0.000 1.180 329 Y CA -0.420 57.656 58.100 -0.041 0.000 1.244 329 Y CB 0.468 38.886 38.460 -0.071 0.000 1.125 329 Y HN 0.339 nan 8.280 nan 0.000 0.524 330 D N 2.035 122.462 120.400 0.045 0.000 2.631 330 D HA 0.156 4.797 4.640 0.000 0.000 0.227 330 D C -0.295 176.007 176.300 0.003 0.000 1.146 330 D CA 0.080 54.099 54.000 0.032 0.000 1.009 330 D CB -0.366 40.451 40.800 0.029 0.000 1.057 330 D HN 0.510 nan 8.370 nan 0.000 0.509 331 Q N -0.607 119.193 119.800 0.001 0.000 2.973 331 Q HA 0.208 4.548 4.340 0.000 0.000 0.313 331 Q C -1.013 174.983 176.000 -0.007 0.000 0.860 331 Q CA -1.087 54.708 55.803 -0.014 0.000 0.780 331 Q CB -0.147 28.567 28.738 -0.040 0.000 1.485 331 Q HN 0.113 nan 8.270 nan 0.000 0.453 332 S N -0.344 115.348 115.700 -0.013 0.000 2.579 332 S HA 0.235 4.705 4.470 0.000 0.000 0.275 332 S C -1.834 172.759 174.600 -0.011 0.000 1.345 332 S CA -0.242 57.954 58.200 -0.008 0.000 1.031 332 S CB 0.555 63.749 63.200 -0.011 0.000 0.892 332 S HN 0.518 nan 8.310 nan 0.000 0.529 333 P HA -0.018 nan 4.420 nan 0.000 0.215 333 P C 1.551 178.840 177.300 -0.019 0.000 1.153 333 P CA 1.878 64.979 63.100 0.001 0.000 0.853 333 P CB -0.205 31.500 31.700 0.008 0.000 0.788 334 A N -0.379 122.428 122.820 -0.022 0.000 1.972 334 A HA -0.059 4.261 4.320 0.000 0.000 0.219 334 A C 2.417 179.977 177.584 -0.039 0.000 1.169 334 A CA 1.975 53.994 52.037 -0.029 0.000 0.635 334 A CB -1.748 17.237 19.000 -0.024 0.000 0.810 334 A HN 0.287 nan 8.150 nan 0.000 0.446 335 G N -1.017 107.758 108.800 -0.042 0.000 2.394 335 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 335 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 335 G C 1.534 176.384 174.900 -0.083 0.000 1.165 335 G CA 1.199 46.266 45.100 -0.054 0.000 0.784 335 G HN 0.517 nan 8.290 nan 0.000 0.535 336 C N 0.192 119.431 119.300 -0.102 0.000 2.425 336 C HA 0.044 4.505 4.460 0.000 0.000 0.277 336 C C 2.785 177.693 174.990 -0.137 0.000 1.280 336 C CA 0.735 59.645 59.018 -0.181 0.000 1.744 336 C CB -0.757 26.858 27.740 -0.208 0.000 1.989 336 C HN 0.475 nan 8.230 nan 0.000 0.491 337 R N 1.463 121.912 120.500 -0.085 0.000 2.082 337 R HA -0.151 4.189 4.340 0.000 0.000 0.234 337 R C 1.671 177.927 176.300 -0.072 0.000 1.136 337 R CA 2.235 58.293 56.100 -0.070 0.000 0.935 337 R CB -0.792 29.474 30.300 -0.055 0.000 0.842 337 R HN 0.444 nan 8.270 nan 0.000 0.430 338 D N 0.406 120.768 120.400 -0.064 0.000 2.123 338 D HA -0.129 4.512 4.640 0.000 0.000 0.196 338 D C 1.788 178.050 176.300 -0.064 0.000 0.992 338 D CA 1.568 55.534 54.000 -0.057 0.000 0.833 338 D CB -0.338 40.434 40.800 -0.047 0.000 0.954 338 D HN 0.401 nan 8.370 nan 0.000 0.455 339 A N 0.832 123.605 122.820 -0.078 0.000 1.877 339 A HA -0.153 4.167 4.320 0.000 0.000 0.216 339 A C 2.165 179.697 177.584 -0.087 0.000 1.186 339 A CA 1.135 53.122 52.037 -0.084 0.000 0.620 339 A CB -0.752 18.180 19.000 -0.114 0.000 0.822 339 A HN 0.259 nan 8.150 nan 0.000 0.443 340 L N -0.688 120.472 121.223 -0.104 0.000 2.201 340 L HA 0.005 4.345 4.340 0.000 0.000 0.212 340 L C 1.984 178.803 176.870 -0.085 0.000 1.105 340 L CA 1.187 55.971 54.840 -0.093 0.000 0.775 340 L CB -0.351 41.657 42.059 -0.085 0.000 0.913 340 L HN 0.378 nan 8.230 nan 0.000 0.440 341 L N -0.792 120.385 121.223 -0.077 0.000 2.275 341 L HA -0.164 4.176 4.340 0.000 0.000 0.215 341 L C 2.203 179.032 176.870 -0.068 0.000 1.119 341 L CA 1.403 56.200 54.840 -0.071 0.000 0.790 341 L CB -0.438 41.584 42.059 -0.061 0.000 0.919 341 L HN 0.450 nan 8.230 nan 0.000 0.443 342 Q N -0.139 119.624 119.800 -0.063 0.000 2.061 342 Q HA -0.068 4.273 4.340 0.000 0.000 0.195 342 Q C 2.267 178.231 176.000 -0.059 0.000 0.967 342 Q CA 1.339 57.113 55.803 -0.050 0.000 0.829 342 Q CB -0.263 28.455 28.738 -0.033 0.000 0.900 342 Q HN 0.476 nan 8.270 nan 0.000 0.450 343 L N -0.143 121.037 121.223 -0.072 0.000 2.051 343 L HA -0.266 4.075 4.340 0.000 0.000 0.214 343 L C 2.183 178.916 176.870 -0.227 0.000 1.076 343 L CA 1.758 56.533 54.840 -0.110 0.000 0.758 343 L CB -1.120 40.867 42.059 -0.120 0.000 0.890 343 L HN 0.214 nan 8.230 nan 0.000 0.433 344 T N -0.809 113.624 114.554 -0.202 0.000 2.848 344 T HA -0.201 4.150 4.350 0.000 0.000 0.269 344 T C 2.093 176.705 174.700 -0.147 0.000 1.081 344 T CA 1.528 63.510 62.100 -0.196 0.000 1.125 344 T CB -0.200 68.590 68.868 -0.130 0.000 0.848 344 T HN 0.339 nan 8.240 nan 0.000 0.503 345 S N 0.355 115.993 115.700 -0.102 0.000 2.382 345 S HA 0.015 4.486 4.470 0.000 0.000 0.228 345 S C 1.737 176.311 174.600 -0.043 0.000 1.027 345 S CA 1.051 59.215 58.200 -0.060 0.000 0.991 345 S CB -0.145 63.038 63.200 -0.030 0.000 0.823 345 S HN 0.623 nan 8.310 nan 0.000 0.469 346 G N 0.806 109.580 108.800 -0.043 0.000 4.637 346 G HA2 0.537 4.497 3.960 0.000 0.000 0.308 346 G HA3 0.537 4.497 3.960 0.000 0.000 0.308 346 G C -0.371 174.531 174.900 0.003 0.000 1.377 346 G CA -0.402 44.709 45.100 0.019 0.000 1.176 346 G HN 0.245 nan 8.290 nan 0.000 0.601 347 M N 1.238 120.774 119.600 -0.105 0.000 2.227 347 M HA 0.279 4.759 4.480 0.000 0.000 0.335 347 M C 0.001 176.276 176.300 -0.042 0.000 1.053 347 M CA -0.712 54.511 55.300 -0.128 0.000 0.973 347 M CB 2.580 35.011 32.600 -0.281 0.000 1.623 347 M HN -0.156 nan 8.290 nan 0.000 0.434 348 V N 3.959 123.853 119.914 -0.034 0.000 2.720 348 V HA -0.097 4.023 4.120 0.000 0.000 0.307 348 V C 0.317 176.425 176.094 0.022 0.000 1.071 348 V CA 0.537 62.817 62.300 -0.034 0.000 1.199 348 V CB 0.085 31.855 31.823 -0.087 0.000 0.900 348 V HN 0.806 nan 8.190 nan 0.000 0.494 349 Q N 1.921 121.719 119.800 -0.004 0.000 2.248 349 Q HA 0.669 5.009 4.340 0.000 0.000 0.263 349 Q C -0.120 175.863 176.000 -0.027 0.000 1.007 349 Q CA -0.614 55.178 55.803 -0.019 0.000 0.877 349 Q CB 2.300 30.996 28.738 -0.070 0.000 1.315 349 Q HN 0.944 nan 8.270 nan 0.000 0.454 350 T N -2.184 112.354 114.554 -0.027 0.000 2.906 350 T HA 0.480 4.830 4.350 0.000 0.000 0.295 350 T C -0.558 174.106 174.700 -0.060 0.000 1.061 350 T CA -0.696 61.400 62.100 -0.007 0.000 1.000 350 T CB 1.168 70.087 68.868 0.086 0.000 1.103 350 T HN 0.542 nan 8.240 nan 0.000 0.486 351 H N -0.305 118.804 119.070 0.065 0.000 2.211 351 H HA 0.661 5.217 4.556 0.000 0.000 0.327 351 H C 0.593 175.962 175.328 0.069 0.000 1.722 351 H CA 0.150 56.232 56.048 0.057 0.000 1.437 351 H CB 0.738 30.530 29.762 0.050 0.000 1.716 351 H HN 0.727 nan 8.280 nan 0.000 0.618 352 V N -2.366 117.683 119.914 0.225 0.000 3.040 352 V HA 0.334 4.454 4.120 0.000 0.000 0.312 352 V C 0.836 177.016 176.094 0.143 0.000 1.115 352 V CA -0.155 62.245 62.300 0.166 0.000 0.998 352 V CB 1.584 33.488 31.823 0.135 0.000 1.042 352 V HN 1.017 nan 8.190 nan 0.000 0.433 353 T N -0.789 113.845 114.554 0.134 0.000 2.781 353 T HA 0.085 4.436 4.350 0.000 0.000 0.252 353 T C 0.803 175.550 174.700 0.078 0.000 1.039 353 T CA 1.146 63.298 62.100 0.086 0.000 1.147 353 T CB -0.351 68.550 68.868 0.055 0.000 0.865 353 T HN 0.783 nan 8.240 nan 0.000 0.423 354 T N 3.279 117.900 114.554 0.110 0.000 2.795 354 T HA 0.415 4.765 4.350 0.000 0.000 0.282 354 T C -2.022 172.737 174.700 0.099 0.000 0.980 354 T CA -1.340 60.815 62.100 0.092 0.000 1.012 354 T CB 1.762 70.691 68.868 0.102 0.000 0.936 354 T HN -0.009 nan 8.240 nan 0.000 0.457 355 P HA -0.109 nan 4.420 nan 0.000 0.216 355 P C 1.611 178.942 177.300 0.053 0.000 1.154 355 P CA 0.822 63.956 63.100 0.056 0.000 0.865 355 P CB -0.040 31.684 31.700 0.040 0.000 0.789 356 G N -1.138 107.696 108.800 0.056 0.000 2.843 356 G HA2 -0.146 3.815 3.960 0.000 0.000 0.205 356 G HA3 -0.146 3.815 3.960 0.000 0.000 0.205 356 G C 1.305 176.234 174.900 0.049 0.000 1.160 356 G CA 0.327 45.455 45.100 0.048 0.000 0.819 356 G HN 0.207 nan 8.290 nan 0.000 0.516 357 S N 0.272 116.012 115.700 0.068 0.000 2.414 357 S HA 0.003 4.474 4.470 0.000 0.000 0.227 357 S C 2.273 176.805 174.600 -0.115 0.000 1.022 357 S CA 0.100 58.295 58.200 -0.009 0.000 0.958 357 S CB 0.006 63.295 63.200 0.149 0.000 0.797 357 S HN 0.289 nan 8.310 nan 0.000 0.493 358 I N 2.083 122.631 120.570 -0.036 0.000 2.179 358 I HA -0.071 4.099 4.170 0.000 0.000 0.242 358 I C -0.798 175.285 176.117 -0.057 0.000 1.088 358 I CA 1.246 62.521 61.300 -0.042 0.000 1.357 358 I CB -2.742 35.250 38.000 -0.013 0.000 1.051 358 I HN 0.160 nan 8.210 nan 0.000 0.409 359 P HA -0.061 nan 4.420 nan 0.000 0.216 359 P C 1.828 179.094 177.300 -0.056 0.000 1.153 359 P CA 1.565 64.642 63.100 -0.038 0.000 0.844 359 P CB -0.072 31.618 31.700 -0.017 0.000 0.787 360 T N -0.062 114.447 114.554 -0.075 0.000 2.622 360 T HA -0.149 4.201 4.350 0.000 0.000 0.266 360 T C 1.794 176.408 174.700 -0.143 0.000 1.047 360 T CA 1.271 63.314 62.100 -0.096 0.000 1.159 360 T CB -1.099 67.701 68.868 -0.113 0.000 0.863 360 T HN 0.036 nan 8.240 nan 0.000 0.422 361 I N 0.665 121.095 120.570 -0.233 0.000 2.248 361 I HA -0.238 3.932 4.170 0.000 0.000 0.248 361 I C 2.882 178.930 176.117 -0.115 0.000 1.107 361 I CA 0.834 62.024 61.300 -0.184 0.000 1.373 361 I CB -0.412 37.481 38.000 -0.178 0.000 1.055 361 I HN 0.407 nan 8.210 nan 0.000 0.418 362 C N 0.933 120.174 119.300 -0.099 0.000 2.432 362 C HA -0.182 4.278 4.460 0.000 0.000 0.277 362 C C 2.518 177.467 174.990 -0.069 0.000 1.249 362 C CA 1.337 60.305 59.018 -0.082 0.000 1.725 362 C CB -0.974 26.729 27.740 -0.062 0.000 2.028 362 C HN 0.493 nan 8.230 nan 0.000 0.477 363 D N 0.738 121.106 120.400 -0.053 0.000 2.149 363 D HA -0.085 4.555 4.640 0.000 0.000 0.201 363 D C 2.018 178.304 176.300 -0.024 0.000 0.972 363 D CA 1.645 55.625 54.000 -0.034 0.000 0.835 363 D CB -0.491 40.295 40.800 -0.022 0.000 0.966 363 D HN 0.662 nan 8.370 nan 0.000 0.476 364 L N -0.803 120.408 121.223 -0.020 0.000 2.217 364 L HA 0.175 4.516 4.340 0.000 0.000 0.211 364 L C 2.162 179.039 176.870 0.012 0.000 1.107 364 L CA 1.417 56.265 54.840 0.014 0.000 0.783 364 L CB -0.662 41.418 42.059 0.034 0.000 0.919 364 L HN -0.146 nan 8.230 nan 0.000 0.442 365 A N 0.259 123.042 122.820 -0.062 0.000 1.898 365 A HA -0.109 4.211 4.320 0.000 0.000 0.216 365 A C 2.425 179.947 177.584 -0.102 0.000 1.181 365 A CA 1.471 53.419 52.037 -0.149 0.000 0.620 365 A CB -0.453 18.412 19.000 -0.225 0.000 0.819 365 A HN 0.415 nan 8.150 nan 0.000 0.442 366 R N -0.273 120.189 120.500 -0.063 0.000 2.090 366 R HA -0.036 4.305 4.340 0.000 0.000 0.228 366 R C 2.284 178.580 176.300 -0.006 0.000 1.110 366 R CA 1.977 58.052 56.100 -0.042 0.000 0.973 366 R CB -0.923 29.356 30.300 -0.036 0.000 0.869 366 R HN 0.611 nan 8.270 nan 0.000 0.440 367 T N 0.284 114.846 114.554 0.014 0.000 2.708 367 T HA -0.158 4.192 4.350 0.000 0.000 0.266 367 T C 1.505 176.240 174.700 0.058 0.000 1.037 367 T CA 1.319 63.433 62.100 0.023 0.000 1.146 367 T CB -0.513 68.368 68.868 0.022 0.000 0.865 367 T HN 0.137 nan 8.240 nan 0.000 0.435 368 F N 2.820 122.713 119.950 -0.095 0.000 2.065 368 F HA -0.076 4.451 4.527 0.000 0.000 0.298 368 F C 2.574 178.286 175.800 -0.146 0.000 1.112 368 F CA 0.935 58.864 58.000 -0.118 0.000 1.212 368 F CB -1.062 37.861 39.000 -0.128 0.000 0.975 368 F HN 0.179 nan 8.300 nan 0.000 0.476 369 A N 0.686 123.629 122.820 0.205 0.000 1.865 369 A HA -0.273 4.047 4.320 0.000 0.000 0.217 369 A C 2.434 180.018 177.584 -0.000 0.000 1.191 369 A CA 2.058 54.122 52.037 0.046 0.000 0.623 369 A CB -1.038 17.916 19.000 -0.078 0.000 0.826 369 A HN 0.513 nan 8.150 nan 0.000 0.444 370 R N -0.309 120.186 120.500 -0.008 0.000 2.152 370 R HA -0.151 4.190 4.340 0.000 0.000 0.232 370 R C 1.949 178.226 176.300 -0.038 0.000 1.117 370 R CA 1.878 57.964 56.100 -0.023 0.000 0.981 370 R CB -0.166 30.123 30.300 -0.019 0.000 0.870 370 R HN 0.731 nan 8.270 nan 0.000 0.451 371 E N -0.662 119.504 120.200 -0.056 0.000 2.290 371 E HA 0.022 4.372 4.350 0.000 0.000 0.197 371 E C 1.285 177.807 176.600 -0.130 0.000 0.948 371 E CA 0.267 56.614 56.400 -0.089 0.000 0.895 371 E CB 0.334 29.974 29.700 -0.101 0.000 0.865 371 E HN 0.351 nan 8.360 nan 0.000 0.486 372 M N 0.228 119.720 119.600 -0.180 0.000 2.306 372 M HA 0.296 4.776 4.480 0.000 0.000 0.292 372 M C 0.709 176.904 176.300 -0.176 0.000 1.018 372 M CA -0.229 54.929 55.300 -0.235 0.000 1.007 372 M CB 1.814 34.122 32.600 -0.487 0.000 1.510 372 M HN -0.007 nan 8.290 nan 0.000 0.537 373 G N 0.811 109.554 108.800 -0.096 0.000 2.562 373 G HA2 0.378 4.338 3.960 0.000 0.000 0.275 373 G HA3 0.378 4.338 3.960 0.000 0.000 0.275 373 G C 0.542 175.401 174.900 -0.068 0.000 1.196 373 G CA 0.379 45.429 45.100 -0.084 0.000 0.908 373 G HN 0.647 nan 8.290 nan 0.000 0.524 374 E N -1.074 119.098 120.200 -0.047 0.000 4.876 374 E HA -0.369 3.981 4.350 0.000 0.000 0.174 374 E C 1.406 178.004 176.600 -0.003 0.000 1.304 374 E CA 1.888 58.281 56.400 -0.012 0.000 2.277 374 E CB -2.170 27.530 29.700 0.001 0.000 1.860 374 E HN 2.124 nan 8.360 nan 0.000 0.382 375 A N 0.000 122.811 122.820 -0.015 0.000 2.254 375 A HA 0.000 4.320 4.320 0.000 0.000 0.244 375 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 375 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486