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 1qhi_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVXXXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG 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 0.000 176.417 176.300 0.195 0.000 1.140 46 M CA 0.000 55.385 55.300 0.142 0.000 0.988 46 M CB 0.000 32.683 32.600 0.138 0.000 1.302 47 P HA 0.466 nan 4.420 nan 0.000 0.269 47 P C 0.067 177.379 177.300 0.019 0.000 1.217 47 P CA 0.577 63.711 63.100 0.056 0.000 0.783 47 P CB 0.534 32.257 31.700 0.038 0.000 0.898 48 T N -0.890 113.630 114.554 -0.057 0.000 2.895 48 T HA 0.609 4.959 4.350 0.000 0.000 0.283 48 T C -0.401 174.265 174.700 -0.056 0.000 1.014 48 T CA -0.780 61.244 62.100 -0.126 0.000 1.037 48 T CB 1.182 69.912 68.868 -0.231 0.000 1.006 48 T HN 0.319 nan 8.240 nan 0.000 0.468 49 L N 2.107 123.309 121.223 -0.035 0.000 2.323 49 L HA 0.779 5.119 4.340 0.000 0.000 0.265 49 L C -1.510 175.360 176.870 0.000 0.000 1.012 49 L CA -1.245 53.592 54.840 -0.005 0.000 0.820 49 L CB 1.977 44.056 42.059 0.034 0.000 1.334 49 L HN 0.796 nan 8.230 nan 0.000 0.427 50 L N 4.198 125.422 121.223 0.001 0.000 2.406 50 L HA 0.547 4.887 4.340 0.000 0.000 0.270 50 L C -1.127 175.759 176.870 0.026 0.000 0.982 50 L CA -0.393 54.453 54.840 0.010 0.000 0.843 50 L CB 1.407 43.452 42.059 -0.024 0.000 1.225 50 L HN 0.790 nan 8.230 nan 0.000 0.412 51 R N 3.463 124.019 120.500 0.094 0.000 2.407 51 R HA 0.735 5.075 4.340 0.000 0.000 0.303 51 R C -1.121 175.248 176.300 0.116 0.000 0.981 51 R CA -0.603 55.570 56.100 0.122 0.000 0.905 51 R CB 2.329 32.785 30.300 0.259 0.000 1.099 51 R HN 0.402 nan 8.270 nan 0.000 0.459 52 V N 4.104 124.041 119.914 0.038 0.000 2.569 52 V HA 0.287 4.407 4.120 0.000 0.000 0.301 52 V C -1.346 174.816 176.094 0.113 0.000 1.044 52 V CA -0.953 61.412 62.300 0.109 0.000 0.874 52 V CB 1.451 33.300 31.823 0.044 0.000 1.002 52 V HN 0.638 nan 8.190 nan 0.000 0.424 53 Y N 4.532 125.004 120.300 0.287 0.000 2.369 53 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 53 Y C 0.271 176.326 175.900 0.258 0.000 0.961 53 Y CA -1.057 57.230 58.100 0.311 0.000 1.186 53 Y CB 1.221 39.843 38.460 0.270 0.000 1.139 53 Y HN 0.397 nan 8.280 nan 0.000 0.494 54 I N 4.258 125.049 120.570 0.368 0.000 2.322 54 I HA 0.160 4.330 4.170 0.000 0.000 0.292 54 I C 0.193 176.488 176.117 0.296 0.000 1.060 54 I CA 0.058 61.539 61.300 0.302 0.000 1.309 54 I CB 0.248 38.415 38.000 0.279 0.000 1.415 54 I HN 0.690 nan 8.210 nan 0.000 0.492 55 D N 3.420 123.971 120.400 0.252 0.000 2.727 55 D HA 0.785 5.425 4.640 0.000 0.000 0.264 55 D C -0.060 176.238 176.300 -0.003 0.000 1.101 55 D CA 0.094 54.206 54.000 0.187 0.000 1.122 55 D CB 3.041 44.006 40.800 0.275 0.000 1.390 55 D HN 0.669 nan 8.370 nan 0.000 0.606 56 G N 0.120 108.688 108.800 -0.386 0.000 2.371 56 G HA2 -0.005 3.955 3.960 0.000 0.000 0.663 56 G HA3 -0.005 3.955 3.960 0.000 0.000 0.663 56 G C -3.030 171.345 174.900 -0.876 0.000 1.311 56 G CA -1.031 43.507 45.100 -0.937 0.000 0.985 56 G HN 0.332 nan 8.290 nan 0.000 0.566 57 P HA 0.233 nan 4.420 nan 0.000 0.269 57 P C 0.081 177.451 177.300 0.116 0.000 1.209 57 P CA -0.147 62.925 63.100 -0.046 0.000 0.776 57 P CB 0.231 32.015 31.700 0.141 0.000 0.876 58 H N 0.753 119.937 119.070 0.190 0.000 2.679 58 H HA 0.309 4.865 4.556 0.000 0.000 0.369 58 H C 1.120 176.548 175.328 0.167 0.000 1.178 58 H CA -0.069 56.069 56.048 0.150 0.000 1.419 58 H CB -0.356 29.526 29.762 0.200 0.000 1.458 58 H HN 0.780 nan 8.280 nan 0.000 0.605 59 G N 1.464 110.295 108.800 0.052 0.000 2.141 59 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 59 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 59 G C 0.735 175.489 174.900 -0.243 0.000 0.982 59 G CA 0.391 45.472 45.100 -0.033 0.000 0.662 59 G HN 0.592 nan 8.290 nan 0.000 0.527 60 M N -0.115 119.198 119.600 -0.478 0.000 2.441 60 M HA 0.360 4.840 4.480 0.000 0.000 0.244 60 M C 1.865 177.775 176.300 -0.651 0.000 1.122 60 M CA 1.231 56.083 55.300 -0.747 0.000 1.041 60 M CB 0.568 32.557 32.600 -1.018 0.000 1.438 60 M HN 1.186 nan 8.290 nan 0.000 0.484 61 G N 0.972 109.524 108.800 -0.414 0.000 2.154 61 G HA2 -0.206 3.754 3.960 0.000 0.000 0.186 61 G HA3 -0.206 3.754 3.960 0.000 0.000 0.186 61 G C 0.730 175.570 174.900 -0.099 0.000 1.000 61 G CA 0.160 45.144 45.100 -0.193 0.000 0.664 61 G HN 0.392 nan 8.290 nan 0.000 0.513 62 K N 0.125 120.404 120.400 -0.201 0.000 2.044 62 K HA -0.159 4.161 4.320 0.000 0.000 0.210 62 K C 2.863 179.520 176.600 0.095 0.000 1.049 62 K CA 2.286 58.604 56.287 0.051 0.000 0.927 62 K CB -0.417 32.112 32.500 0.048 0.000 0.713 62 K HN 0.619 nan 8.250 nan 0.000 0.443 63 T N -1.520 113.074 114.554 0.067 0.000 2.904 63 T HA -0.069 4.281 4.350 0.000 0.000 0.267 63 T C 2.082 176.773 174.700 -0.015 0.000 1.059 63 T CA 1.519 63.643 62.100 0.040 0.000 1.137 63 T CB -0.554 68.372 68.868 0.098 0.000 0.879 63 T HN 0.036 nan 8.240 nan 0.000 0.467 64 T N 2.561 117.121 114.554 0.010 0.000 2.720 64 T HA -0.146 4.204 4.350 0.000 0.000 0.268 64 T C 2.400 177.098 174.700 -0.002 0.000 1.037 64 T CA 2.254 64.356 62.100 0.003 0.000 1.144 64 T CB -0.914 67.964 68.868 0.017 0.000 0.864 64 T HN 0.839 nan 8.240 nan 0.000 0.444 65 T N 0.834 115.410 114.554 0.037 0.000 2.851 65 T HA -0.114 4.237 4.350 0.000 0.000 0.262 65 T C 2.285 176.957 174.700 -0.048 0.000 1.043 65 T CA 1.729 63.846 62.100 0.029 0.000 1.140 65 T CB -1.042 67.898 68.868 0.119 0.000 0.872 65 T HN 0.524 nan 8.240 nan 0.000 0.446 66 T N 0.531 115.031 114.554 -0.090 0.000 2.833 66 T HA -0.108 4.242 4.350 0.000 0.000 0.269 66 T C 2.056 176.523 174.700 -0.388 0.000 1.054 66 T CA 1.131 63.078 62.100 -0.254 0.000 1.135 66 T CB -0.670 67.967 68.868 -0.386 0.000 0.869 66 T HN 0.518 nan 8.240 nan 0.000 0.466 67 Q N 0.394 120.005 119.800 -0.314 0.000 2.472 67 Q HA 0.265 4.605 4.340 0.000 0.000 0.208 67 Q C 1.875 177.789 176.000 -0.144 0.000 0.958 67 Q CA 0.462 56.114 55.803 -0.252 0.000 0.932 67 Q CB -0.202 28.441 28.738 -0.158 0.000 1.007 67 Q HN 0.546 nan 8.270 nan 0.000 0.508 68 L N -0.240 120.914 121.223 -0.115 0.000 2.585 68 L HA 0.058 4.398 4.340 0.000 0.000 0.226 68 L C 1.778 178.602 176.870 -0.077 0.000 1.113 68 L CA 0.041 54.837 54.840 -0.075 0.000 0.876 68 L CB 0.081 42.110 42.059 -0.050 0.000 1.072 68 L HN 0.238 nan 8.230 nan 0.000 0.468 69 L N 0.309 121.469 121.223 -0.105 0.000 2.217 69 L HA 0.053 4.393 4.340 0.000 0.000 0.211 69 L C 0.575 177.399 176.870 -0.077 0.000 1.107 69 L CA 0.834 55.619 54.840 -0.091 0.000 0.783 69 L CB 0.345 42.337 42.059 -0.112 0.000 0.919 69 L HN 0.241 nan 8.230 nan 0.000 0.442 78 I N 0.366 120.903 120.570 -0.056 0.000 2.702 78 I HA 0.481 4.651 4.170 0.000 0.000 0.287 78 I C -1.940 174.136 176.117 -0.068 0.000 1.342 78 I CA -0.654 60.606 61.300 -0.067 0.000 1.063 78 I CB 1.707 39.673 38.000 -0.055 0.000 1.331 78 I HN -0.149 nan 8.210 nan 0.000 0.427 79 V N 6.887 126.738 119.914 -0.105 0.000 2.815 79 V HA 0.489 4.609 4.120 0.000 0.000 0.314 79 V C -1.268 174.759 176.094 -0.113 0.000 1.064 79 V CA -0.701 61.533 62.300 -0.109 0.000 0.952 79 V CB 2.068 33.790 31.823 -0.168 0.000 1.020 79 V HN 0.612 nan 8.190 nan 0.000 0.439 80 Y N 2.416 122.596 120.300 -0.201 0.000 2.350 80 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 80 Y C -0.688 175.078 175.900 -0.223 0.000 0.961 80 Y CA -1.043 56.934 58.100 -0.205 0.000 1.100 80 Y CB 1.889 40.281 38.460 -0.114 0.000 1.179 80 Y HN 0.352 nan 8.280 nan 0.000 0.454 81 V N 9.501 128.843 119.914 -0.954 0.000 2.311 81 V HA 0.369 4.489 4.120 0.000 0.000 0.275 81 V C -2.051 173.415 176.094 -1.047 0.000 1.022 81 V CA -1.777 60.008 62.300 -0.858 0.000 0.830 81 V CB 0.689 32.015 31.823 -0.829 0.000 1.012 81 V HN 0.695 nan 8.190 nan 0.000 0.452 82 P HA 0.153 nan 4.420 nan 0.000 0.274 82 P C -0.274 176.961 177.300 -0.108 0.000 1.260 82 P CA -0.429 62.434 63.100 -0.394 0.000 0.793 82 P CB 0.839 32.507 31.700 -0.053 0.000 1.048 83 E N 1.111 121.321 120.200 0.017 0.000 2.366 83 E HA 0.183 4.533 4.350 0.000 0.000 0.266 83 E C -1.875 174.573 176.600 -0.253 0.000 1.051 83 E CA -2.120 54.276 56.400 -0.006 0.000 0.884 83 E CB -0.179 29.580 29.700 0.098 0.000 1.006 83 E HN 0.302 nan 8.360 nan 0.000 0.417 84 P HA -0.044 nan 4.420 nan 0.000 0.232 84 P C 0.301 177.002 177.300 -0.997 0.000 1.738 84 P CA 0.005 62.681 63.100 -0.706 0.000 0.948 84 P CB 0.057 31.355 31.700 -0.670 0.000 1.943 85 M N 1.635 120.846 119.600 -0.648 0.000 2.106 85 M HA -0.137 4.343 4.480 0.000 0.000 0.259 85 M C 1.585 177.801 176.300 -0.140 0.000 1.068 85 M CA 2.216 57.319 55.300 -0.329 0.000 1.100 85 M CB -1.347 31.204 32.600 -0.081 0.000 1.351 85 M HN -0.035 nan 8.290 nan 0.000 0.404 86 T N -1.021 113.445 114.554 -0.147 0.000 2.915 86 T HA -0.167 4.183 4.350 0.000 0.000 0.269 86 T C 1.487 176.149 174.700 -0.064 0.000 1.071 86 T CA 1.464 63.516 62.100 -0.079 0.000 1.132 86 T CB -0.589 68.228 68.868 -0.086 0.000 0.878 86 T HN 0.497 nan 8.240 nan 0.000 0.479 87 Y N 0.440 120.613 120.300 -0.212 0.000 2.200 87 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 87 Y C 1.972 177.926 175.900 0.090 0.000 1.137 87 Y CA 1.082 59.111 58.100 -0.120 0.000 1.163 87 Y CB -0.197 38.134 38.460 -0.215 0.000 0.988 87 Y HN 0.185 nan 8.280 nan 0.000 0.518 88 W N 0.429 121.786 121.300 0.094 0.000 2.388 88 W HA -0.076 4.584 4.660 0.000 0.000 0.294 88 W C 2.301 178.804 176.519 -0.026 0.000 1.212 88 W CA 0.932 58.306 57.345 0.050 0.000 1.271 88 W CB -0.873 28.639 29.460 0.087 0.000 1.126 88 W HN 0.073 nan 8.180 nan 0.000 0.535 89 R N -0.725 119.889 120.500 0.190 0.000 2.100 89 R HA 0.032 4.372 4.340 0.000 0.000 0.220 89 R C 1.692 177.999 176.300 0.011 0.000 1.091 89 R CA 1.318 57.472 56.100 0.091 0.000 0.986 89 R CB -0.329 30.015 30.300 0.073 0.000 0.888 89 R HN 0.146 nan 8.270 nan 0.000 0.444 90 V N -0.251 119.638 119.914 -0.042 0.000 3.177 90 V HA 0.010 4.130 4.120 0.000 0.000 0.219 90 V C 2.085 178.083 176.094 -0.159 0.000 1.344 90 V CA 0.123 62.375 62.300 -0.080 0.000 1.324 90 V CB -0.203 31.586 31.823 -0.056 0.000 1.165 90 V HN 0.025 nan 8.190 nan 0.000 0.510 91 L N 1.233 122.312 121.223 -0.239 0.000 1.994 91 L HA -0.034 4.306 4.340 0.000 0.000 0.208 91 L C 2.537 179.070 176.870 -0.561 0.000 1.071 91 L CA 2.304 56.943 54.840 -0.335 0.000 0.745 91 L CB -1.078 40.839 42.059 -0.236 0.000 0.892 91 L HN 0.521 nan 8.230 nan 0.000 0.431 92 G N -1.023 107.113 108.800 -1.106 0.000 2.426 92 G HA2 0.348 4.308 3.960 0.000 0.000 0.214 92 G HA3 0.348 4.308 3.960 0.000 0.000 0.214 92 G C 0.420 175.140 174.900 -0.300 0.000 1.156 92 G CA 0.734 45.289 45.100 -0.908 0.000 0.802 92 G HN 0.507 nan 8.290 nan 0.000 0.534 93 A N -1.301 121.385 122.820 -0.223 0.000 2.544 93 A HA 0.626 4.946 4.320 0.000 0.000 0.291 93 A C -0.666 176.880 177.584 -0.062 0.000 1.055 93 A CA 0.021 52.004 52.037 -0.090 0.000 0.651 93 A CB 0.327 19.307 19.000 -0.033 0.000 1.296 93 A HN 0.574 nan 8.150 nan 0.000 0.431 94 S N 1.255 116.938 115.700 -0.029 0.000 2.465 94 S HA 0.447 4.917 4.470 0.000 0.000 0.279 94 S C -0.190 174.417 174.600 0.011 0.000 1.201 94 S CA 0.137 58.330 58.200 -0.011 0.000 1.053 94 S CB -0.298 62.896 63.200 -0.009 0.000 0.953 94 S HN 0.778 nan 8.310 nan 0.000 0.488 95 E N 3.319 123.537 120.200 0.029 0.000 2.332 95 E HA -0.155 4.195 4.350 0.000 0.000 0.162 95 E C 0.700 177.328 176.600 0.047 0.000 1.637 95 E CA 0.880 57.310 56.400 0.050 0.000 0.654 95 E CB -2.229 27.494 29.700 0.038 0.000 1.072 95 E HN 0.776 nan 8.360 nan 0.000 0.336 96 T N 0.327 114.916 114.554 0.058 0.000 2.821 96 T HA -0.055 4.295 4.350 0.000 0.000 0.267 96 T C 2.031 176.715 174.700 -0.027 0.000 1.046 96 T CA 1.196 63.301 62.100 0.009 0.000 1.139 96 T CB 0.051 68.919 68.868 -0.000 0.000 0.871 96 T HN 0.383 nan 8.240 nan 0.000 0.454 97 I N 1.302 121.874 120.570 0.003 0.000 2.315 97 I HA -0.136 4.034 4.170 0.000 0.000 0.248 97 I C 2.892 179.101 176.117 0.154 0.000 1.117 97 I CA 0.911 62.238 61.300 0.045 0.000 1.404 97 I CB -0.427 37.616 38.000 0.072 0.000 1.071 97 I HN 0.192 nan 8.210 nan 0.000 0.419 98 A N 0.931 123.811 122.820 0.101 0.000 1.902 98 A HA -0.263 4.057 4.320 0.000 0.000 0.217 98 A C 2.076 179.713 177.584 0.088 0.000 1.181 98 A CA 2.267 54.362 52.037 0.096 0.000 0.623 98 A CB -0.804 18.227 19.000 0.053 0.000 0.818 98 A HN 0.447 nan 8.150 nan 0.000 0.443 99 N N 0.170 118.900 118.700 0.049 0.000 2.120 99 N HA -0.111 4.629 4.740 0.000 0.000 0.188 99 N C 1.490 177.005 175.510 0.009 0.000 1.024 99 N CA 1.861 54.927 53.050 0.027 0.000 0.852 99 N CB -0.386 38.106 38.487 0.010 0.000 1.003 99 N HN 0.528 nan 8.380 nan 0.000 0.424 100 I N -0.721 119.834 120.570 -0.025 0.000 2.142 100 I HA -0.313 3.857 4.170 0.000 0.000 0.240 100 I C 1.548 177.578 176.117 -0.145 0.000 1.078 100 I CA 1.233 62.459 61.300 -0.122 0.000 1.343 100 I CB -0.417 37.444 38.000 -0.232 0.000 1.046 100 I HN 0.190 nan 8.210 nan 0.000 0.405 101 Y N 0.718 121.010 120.300 -0.014 0.000 2.242 101 Y HA -0.223 4.327 4.550 0.000 0.000 0.291 101 Y C 2.857 178.779 175.900 0.037 0.000 1.137 101 Y CA 1.694 59.801 58.100 0.011 0.000 1.181 101 Y CB -0.760 37.699 38.460 -0.001 0.000 0.989 101 Y HN 0.120 nan 8.280 nan 0.000 0.527 102 T N -1.070 113.574 114.554 0.151 0.000 2.737 102 T HA -0.168 4.182 4.350 0.000 0.000 0.265 102 T C 1.911 176.682 174.700 0.118 0.000 1.038 102 T CA 1.980 64.153 62.100 0.122 0.000 1.144 102 T CB -0.530 68.385 68.868 0.078 0.000 0.866 102 T HN 0.348 nan 8.240 nan 0.000 0.434 103 T N 1.683 116.273 114.554 0.061 0.000 2.746 103 T HA -0.153 4.197 4.350 0.000 0.000 0.267 103 T C 2.098 176.816 174.700 0.029 0.000 1.039 103 T CA 1.456 63.577 62.100 0.034 0.000 1.142 103 T CB -0.311 68.560 68.868 0.005 0.000 0.866 103 T HN 0.288 nan 8.240 nan 0.000 0.444 104 Q N 0.494 120.305 119.800 0.017 0.000 2.050 104 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 104 Q C 2.011 178.044 176.000 0.055 0.000 0.980 104 Q CA 1.930 57.737 55.803 0.007 0.000 0.840 104 Q CB -0.501 28.218 28.738 -0.032 0.000 0.898 104 Q HN 0.715 nan 8.270 nan 0.000 0.424 105 H N -0.083 119.000 119.070 0.022 0.000 2.319 105 H HA -0.070 4.486 4.556 0.000 0.000 0.297 105 H C 1.887 177.225 175.328 0.016 0.000 1.097 105 H CA 2.295 58.362 56.048 0.032 0.000 1.285 105 H CB 0.104 29.898 29.762 0.052 0.000 1.368 105 H HN 0.182 nan 8.280 nan 0.000 0.495 106 R N -0.121 120.401 120.500 0.037 0.000 2.091 106 R HA -0.117 4.223 4.340 0.000 0.000 0.238 106 R C 2.453 178.716 176.300 -0.062 0.000 1.136 106 R CA 1.296 57.382 56.100 -0.024 0.000 0.959 106 R CB -0.470 29.848 30.300 0.030 0.000 0.856 106 R HN 0.376 nan 8.270 nan 0.000 0.437 107 L N 1.472 122.671 121.223 -0.040 0.000 2.017 107 L HA -0.187 4.153 4.340 0.000 0.000 0.208 107 L C 1.139 177.969 176.870 -0.068 0.000 1.073 107 L CA 2.022 56.836 54.840 -0.043 0.000 0.745 107 L CB -0.766 41.276 42.059 -0.029 0.000 0.894 107 L HN 0.147 nan 8.230 nan 0.000 0.432 108 D N -0.122 120.224 120.400 -0.089 0.000 2.133 108 D HA -0.212 4.428 4.640 0.000 0.000 0.195 108 D C 2.167 178.387 176.300 -0.133 0.000 0.997 108 D CA 1.088 55.025 54.000 -0.104 0.000 0.840 108 D CB -0.074 40.658 40.800 -0.112 0.000 0.947 108 D HN 0.407 nan 8.370 nan 0.000 0.452 109 Q N -0.578 119.104 119.800 -0.198 0.000 2.472 109 Q HA 0.100 4.440 4.340 0.000 0.000 0.208 109 Q C 1.438 177.380 176.000 -0.096 0.000 0.958 109 Q CA 0.807 56.505 55.803 -0.175 0.000 0.932 109 Q CB 0.367 28.954 28.738 -0.253 0.000 1.007 109 Q HN 0.413 nan 8.270 nan 0.000 0.508 110 G N 1.155 109.910 108.800 -0.076 0.000 2.162 110 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 110 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 110 G C 0.744 175.623 174.900 -0.035 0.000 0.976 110 G CA 0.666 45.738 45.100 -0.047 0.000 0.655 110 G HN 0.470 nan 8.290 nan 0.000 0.533 111 E N -0.420 119.757 120.200 -0.039 0.000 2.274 111 E HA 0.152 4.502 4.350 0.000 0.000 0.194 111 E C 1.497 178.091 176.600 -0.011 0.000 0.996 111 E CA 1.181 57.568 56.400 -0.020 0.000 0.840 111 E CB 0.070 29.761 29.700 -0.015 0.000 0.772 111 E HN 0.924 nan 8.360 nan 0.000 0.491 112 I N -3.068 117.493 120.570 -0.015 0.000 3.095 112 I HA 0.378 4.548 4.170 0.000 0.000 0.310 112 I C -0.149 175.962 176.117 -0.010 0.000 1.196 112 I CA -1.270 60.026 61.300 -0.007 0.000 0.985 112 I CB 2.120 40.120 38.000 -0.001 0.000 1.250 112 I HN -0.238 nan 8.210 nan 0.000 0.446 113 S N 2.274 117.971 115.700 -0.005 0.000 2.669 113 S HA 0.649 5.119 4.470 0.000 0.000 0.270 113 S C 1.136 175.734 174.600 -0.003 0.000 1.225 113 S CA -0.125 58.073 58.200 -0.005 0.000 0.991 113 S CB 1.573 64.772 63.200 0.000 0.000 0.987 113 S HN 1.050 nan 8.310 nan 0.000 0.552 114 A N 0.905 123.723 122.820 -0.002 0.000 2.019 114 A HA 0.151 4.471 4.320 0.000 0.000 0.219 114 A C 2.045 179.636 177.584 0.012 0.000 1.164 114 A CA 1.606 53.643 52.037 0.001 0.000 0.644 114 A CB -1.644 17.356 19.000 0.001 0.000 0.805 114 A HN 1.100 nan 8.150 nan 0.000 0.449 115 G N -0.523 108.285 108.800 0.013 0.000 2.408 115 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 115 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 115 G C 1.101 176.012 174.900 0.018 0.000 1.156 115 G CA 0.980 46.091 45.100 0.019 0.000 0.793 115 G HN 0.445 nan 8.290 nan 0.000 0.535 116 D N 1.338 121.746 120.400 0.013 0.000 2.117 116 D HA -0.027 4.613 4.640 0.000 0.000 0.198 116 D C 2.830 179.138 176.300 0.014 0.000 0.982 116 D CA 1.190 55.198 54.000 0.013 0.000 0.828 116 D CB -0.436 40.369 40.800 0.010 0.000 0.967 116 D HN 0.280 nan 8.370 nan 0.000 0.464 117 A N 1.291 124.117 122.820 0.010 0.000 1.902 117 A HA -0.077 4.243 4.320 0.000 0.000 0.217 117 A C 2.336 179.928 177.584 0.012 0.000 1.181 117 A CA 2.311 54.352 52.037 0.006 0.000 0.623 117 A CB -0.711 18.288 19.000 -0.002 0.000 0.818 117 A HN 0.242 nan 8.150 nan 0.000 0.443 118 A N -0.931 121.903 122.820 0.022 0.000 1.902 118 A HA 0.004 4.324 4.320 0.000 0.000 0.217 118 A C 2.306 179.917 177.584 0.045 0.000 1.181 118 A CA 1.693 53.753 52.037 0.038 0.000 0.623 118 A CB -0.995 18.033 19.000 0.047 0.000 0.818 118 A HN 0.571 nan 8.150 nan 0.000 0.443 119 V N -0.376 119.561 119.914 0.038 0.000 2.358 119 V HA -0.189 3.931 4.120 0.000 0.000 0.246 119 V C 2.507 178.625 176.094 0.040 0.000 1.047 119 V CA 2.227 64.552 62.300 0.041 0.000 1.035 119 V CB -0.228 31.614 31.823 0.032 0.000 0.658 119 V HN 0.354 nan 8.190 nan 0.000 0.452 120 V N -0.701 119.230 119.914 0.028 0.000 2.323 120 V HA -0.249 3.871 4.120 0.000 0.000 0.244 120 V C 2.361 178.464 176.094 0.016 0.000 1.041 120 V CA 2.349 64.661 62.300 0.021 0.000 1.025 120 V CB -0.636 31.194 31.823 0.013 0.000 0.656 120 V HN 0.578 nan 8.190 nan 0.000 0.451 121 M N 0.501 120.106 119.600 0.008 0.000 2.080 121 M HA -0.172 4.308 4.480 0.000 0.000 0.260 121 M C 2.139 178.446 176.300 0.010 0.000 1.068 121 M CA 2.270 57.564 55.300 -0.011 0.000 1.109 121 M CB -0.987 31.603 32.600 -0.017 0.000 1.342 121 M HN 0.380 nan 8.290 nan 0.000 0.405 122 T N -0.835 113.756 114.554 0.062 0.000 2.708 122 T HA -0.146 4.204 4.350 0.000 0.000 0.266 122 T C 1.981 176.786 174.700 0.175 0.000 1.037 122 T CA 1.866 64.054 62.100 0.147 0.000 1.146 122 T CB -0.644 68.335 68.868 0.186 0.000 0.865 122 T HN 0.534 nan 8.240 nan 0.000 0.435 123 S N 0.849 116.619 115.700 0.117 0.000 2.400 123 S HA -0.080 4.390 4.470 0.000 0.000 0.232 123 S C 2.298 176.951 174.600 0.089 0.000 1.025 123 S CA 1.281 59.545 58.200 0.106 0.000 0.993 123 S CB -0.467 62.774 63.200 0.068 0.000 0.808 123 S HN 0.524 nan 8.310 nan 0.000 0.478 124 A N 0.919 123.765 122.820 0.043 0.000 1.968 124 A HA -0.028 4.292 4.320 0.000 0.000 0.217 124 A C 2.167 179.737 177.584 -0.023 0.000 1.169 124 A CA 1.133 53.170 52.037 0.001 0.000 0.638 124 A CB -0.524 18.448 19.000 -0.046 0.000 0.812 124 A HN 0.547 nan 8.150 nan 0.000 0.446 125 Q N -0.046 119.729 119.800 -0.041 0.000 2.170 125 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 125 Q C 2.050 178.066 176.000 0.028 0.000 0.976 125 Q CA 0.956 56.679 55.803 -0.133 0.000 0.858 125 Q CB -0.525 27.969 28.738 -0.407 0.000 0.907 125 Q HN 0.647 nan 8.270 nan 0.000 0.433 126 I N 0.694 121.377 120.570 0.189 0.000 2.179 126 I HA -0.211 3.959 4.170 0.000 0.000 0.242 126 I C 1.959 178.212 176.117 0.226 0.000 1.088 126 I CA 1.455 62.913 61.300 0.263 0.000 1.357 126 I CB -1.380 36.759 38.000 0.232 0.000 1.051 126 I HN 0.174 nan 8.210 nan 0.000 0.409 127 T N 1.014 115.690 114.554 0.203 0.000 2.821 127 T HA -0.112 4.238 4.350 0.000 0.000 0.267 127 T C 1.988 176.929 174.700 0.402 0.000 1.046 127 T CA 1.060 63.348 62.100 0.314 0.000 1.139 127 T CB -0.068 68.925 68.868 0.209 0.000 0.871 127 T HN 0.135 nan 8.240 nan 0.000 0.454 128 M N 1.042 120.742 119.600 0.165 0.000 2.132 128 M HA 0.055 4.535 4.480 0.000 0.000 0.263 128 M C 2.681 179.222 176.300 0.403 0.000 1.065 128 M CA 1.400 56.741 55.300 0.068 0.000 1.122 128 M CB -1.453 30.939 32.600 -0.347 0.000 1.365 128 M HN 0.387 nan 8.290 nan 0.000 0.411 129 G N -0.818 108.141 108.800 0.265 0.000 2.777 129 G HA2 -0.066 3.894 3.960 0.000 0.000 0.211 129 G HA3 -0.066 3.894 3.960 0.000 0.000 0.211 129 G C 1.537 176.618 174.900 0.302 0.000 1.149 129 G CA -0.037 45.252 45.100 0.314 0.000 0.785 129 G HN 0.239 nan 8.290 nan 0.000 0.536 130 M N 1.475 121.194 119.600 0.198 0.000 2.088 130 M HA -0.076 4.404 4.480 0.000 0.000 0.256 130 M C -0.626 175.617 176.300 -0.095 0.000 1.071 130 M CA 1.769 57.084 55.300 0.026 0.000 1.097 130 M CB -1.206 31.368 32.600 -0.044 0.000 1.315 130 M HN 0.050 nan 8.290 nan 0.000 0.406 131 P HA -0.139 nan 4.420 nan 0.000 0.218 131 P C 0.850 178.121 177.300 -0.049 0.000 1.148 131 P CA 1.410 64.357 63.100 -0.256 0.000 0.822 131 P CB -0.344 31.102 31.700 -0.425 0.000 0.784 132 Y N -0.541 119.825 120.300 0.110 0.000 2.263 132 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 132 Y C 2.572 178.475 175.900 0.004 0.000 1.130 132 Y CA 1.045 59.184 58.100 0.065 0.000 1.179 132 Y CB -1.139 37.353 38.460 0.054 0.000 0.998 132 Y HN -0.102 nan 8.280 nan 0.000 0.532 133 A N 0.157 123.066 122.820 0.149 0.000 1.855 133 A HA -0.175 4.145 4.320 0.000 0.000 0.215 133 A C 2.374 179.987 177.584 0.048 0.000 1.191 133 A CA 2.232 54.317 52.037 0.079 0.000 0.613 133 A CB -1.440 17.608 19.000 0.080 0.000 0.829 133 A HN 0.320 nan 8.150 nan 0.000 0.442 134 V N -2.270 117.664 119.914 0.034 0.000 2.332 134 V HA -0.219 3.902 4.120 0.000 0.000 0.248 134 V C 2.194 178.318 176.094 0.050 0.000 1.055 134 V CA 2.833 65.151 62.300 0.030 0.000 1.038 134 V CB -1.989 29.835 31.823 0.003 0.000 0.651 134 V HN 0.432 nan 8.190 nan 0.000 0.450 135 T N 0.227 114.820 114.554 0.065 0.000 2.684 135 T HA -0.246 4.104 4.350 0.000 0.000 0.267 135 T C 1.842 176.567 174.700 0.042 0.000 1.036 135 T CA 2.118 64.260 62.100 0.069 0.000 1.148 135 T CB -0.632 68.253 68.868 0.029 0.000 0.863 135 T HN 0.766 nan 8.240 nan 0.000 0.436 136 D N 0.866 121.274 120.400 0.013 0.000 2.117 136 D HA -0.107 4.533 4.640 0.000 0.000 0.197 136 D C 2.359 178.683 176.300 0.039 0.000 0.987 136 D CA 1.242 55.243 54.000 0.002 0.000 0.829 136 D CB -0.056 40.715 40.800 -0.048 0.000 0.961 136 D HN 0.366 nan 8.370 nan 0.000 0.460 137 A N 0.609 123.454 122.820 0.041 0.000 1.865 137 A HA -0.149 4.171 4.320 0.000 0.000 0.217 137 A C 2.565 180.192 177.584 0.071 0.000 1.191 137 A CA 1.622 53.688 52.037 0.048 0.000 0.623 137 A CB -0.872 18.152 19.000 0.040 0.000 0.826 137 A HN 0.242 nan 8.150 nan 0.000 0.444 138 V N -0.783 119.180 119.914 0.082 0.000 2.667 138 V HA -0.135 3.985 4.120 0.000 0.000 0.252 138 V C 2.379 178.576 176.094 0.171 0.000 1.065 138 V CA 1.692 64.059 62.300 0.112 0.000 1.083 138 V CB -0.344 31.534 31.823 0.092 0.000 0.692 138 V HN 0.549 nan 8.190 nan 0.000 0.468 139 L N 0.414 121.726 121.223 0.148 0.000 2.127 139 L HA 0.178 4.518 4.340 0.000 0.000 0.203 139 L C 2.523 179.529 176.870 0.226 0.000 1.080 139 L CA 1.843 56.795 54.840 0.186 0.000 0.768 139 L CB -0.761 41.385 42.059 0.145 0.000 0.924 139 L HN 0.190 nan 8.230 nan 0.000 0.444 140 A N 0.627 123.536 122.820 0.148 0.000 1.944 140 A HA -0.269 4.051 4.320 0.000 0.000 0.222 140 A C 0.097 177.745 177.584 0.106 0.000 1.237 140 A CA 2.702 54.809 52.037 0.116 0.000 0.668 140 A CB -2.323 16.723 19.000 0.076 0.000 0.830 140 A HN 0.447 nan 8.150 nan 0.000 0.471 141 P HA -0.119 nan 4.420 nan 0.000 0.219 141 P C 0.655 177.905 177.300 -0.083 0.000 1.146 141 P CA 1.580 64.664 63.100 -0.027 0.000 0.808 141 P CB -0.185 31.456 31.700 -0.098 0.000 0.779 142 H N -1.785 117.320 119.070 0.058 0.000 2.502 142 H HA 0.043 4.599 4.556 0.000 0.000 0.283 142 H C 0.733 176.105 175.328 0.074 0.000 1.015 142 H CA 0.151 56.236 56.048 0.062 0.000 1.298 142 H CB -0.351 29.448 29.762 0.063 0.000 1.411 142 H HN 0.047 nan 8.280 nan 0.000 0.556 143 I N 1.712 122.393 120.570 0.185 0.000 2.533 143 I HA 0.117 4.287 4.170 0.000 0.000 0.284 143 I C 1.354 177.545 176.117 0.124 0.000 1.109 143 I CA 0.318 61.711 61.300 0.155 0.000 1.412 143 I CB 0.483 38.573 38.000 0.150 0.000 1.396 143 I HN 0.207 nan 8.210 nan 0.000 0.543 144 G N 4.547 113.429 108.800 0.137 0.000 2.782 144 G HA2 0.631 4.591 3.960 0.000 0.000 0.201 144 G HA3 0.631 4.591 3.960 0.000 0.000 0.201 144 G C 0.035 175.020 174.900 0.140 0.000 1.374 144 G CA -0.493 44.684 45.100 0.128 0.000 1.039 144 G HN 0.731 nan 8.290 nan 0.000 0.576 145 G N -1.062 107.825 108.800 0.145 0.000 2.476 145 G HA2 0.456 4.416 3.960 0.000 0.000 0.286 145 G HA3 0.456 4.416 3.960 0.000 0.000 0.286 145 G C -0.179 174.870 174.900 0.249 0.000 1.177 145 G CA -0.363 44.827 45.100 0.150 0.000 0.870 145 G HN 0.544 nan 8.290 nan 0.000 0.528 146 E N -0.368 119.941 120.200 0.182 0.000 2.568 146 E HA 0.156 4.506 4.350 0.000 0.000 0.262 146 E C 1.096 177.830 176.600 0.223 0.000 0.961 146 E CA 0.332 56.831 56.400 0.164 0.000 0.945 146 E CB 0.810 30.584 29.700 0.124 0.000 0.924 146 E HN 0.489 nan 8.360 nan 0.000 0.467 147 A N 3.501 126.382 122.820 0.102 0.000 1.864 147 A HA 0.430 4.750 4.320 0.000 0.000 0.213 147 A C 0.836 178.462 177.584 0.069 0.000 1.266 147 A CA 1.169 53.224 52.037 0.030 0.000 0.612 147 A CB 0.059 18.879 19.000 -0.299 0.000 0.940 147 A HN 0.703 nan 8.150 nan 0.000 0.463 155 P HA 0.440 nan 4.420 nan 0.000 0.269 155 P C 1.015 178.294 177.300 -0.036 0.000 1.209 155 P CA 0.570 63.642 63.100 -0.046 0.000 0.776 155 P CB 1.360 33.032 31.700 -0.047 0.000 0.876 156 A N 2.682 125.483 122.820 -0.032 0.000 1.930 156 A HA 0.032 4.352 4.320 0.000 0.000 0.217 156 A C 0.880 178.448 177.584 -0.028 0.000 1.175 156 A CA 1.173 53.196 52.037 -0.023 0.000 0.627 156 A CB -0.464 18.529 19.000 -0.012 0.000 0.815 156 A HN 0.558 nan 8.150 nan 0.000 0.443 157 L N -2.443 118.760 121.223 -0.033 0.000 2.466 157 L HA 0.577 4.917 4.340 0.000 0.000 0.258 157 L C -1.292 175.547 176.870 -0.052 0.000 0.973 157 L CA 0.044 54.857 54.840 -0.045 0.000 0.826 157 L CB 2.267 44.298 42.059 -0.047 0.000 1.372 157 L HN -0.088 nan 8.230 nan 0.000 0.409 158 T N 4.796 119.309 114.554 -0.068 0.000 2.809 158 T HA 0.572 4.922 4.350 0.000 0.000 0.284 158 T C -0.758 173.866 174.700 -0.125 0.000 0.992 158 T CA -0.216 61.838 62.100 -0.077 0.000 0.957 158 T CB 0.834 69.662 68.868 -0.068 0.000 0.942 158 T HN 0.475 nan 8.240 nan 0.000 0.439 159 L N 4.724 125.849 121.223 -0.163 0.000 2.272 159 L HA 0.547 4.887 4.340 0.000 0.000 0.289 159 L C -0.544 176.109 176.870 -0.361 0.000 1.032 159 L CA -0.852 53.774 54.840 -0.357 0.000 0.810 159 L CB 0.904 42.671 42.059 -0.488 0.000 1.205 159 L HN 0.474 nan 8.230 nan 0.000 0.422 160 I N 4.534 124.894 120.570 -0.351 0.000 2.330 160 I HA 0.267 4.437 4.170 0.000 0.000 0.286 160 I C -0.357 175.597 176.117 -0.272 0.000 1.025 160 I CA -0.156 61.059 61.300 -0.141 0.000 1.197 160 I CB 0.825 38.871 38.000 0.077 0.000 1.358 160 I HN 0.350 nan 8.210 nan 0.000 0.467 161 F N 3.770 123.605 119.950 -0.192 0.000 2.399 161 F HA 0.245 4.772 4.527 -0.000 0.000 0.334 161 F C 1.039 176.842 175.800 0.007 0.000 1.097 161 F CA -0.516 57.349 58.000 -0.224 0.000 1.076 161 F CB 1.111 39.919 39.000 -0.321 0.000 1.162 161 F HN 0.363 nan 8.300 nan 0.000 0.495 162 D N 4.719 125.225 120.400 0.176 0.000 2.441 162 D HA 0.288 4.928 4.640 0.000 0.000 0.221 162 D C -0.240 176.325 176.300 0.441 0.000 1.156 162 D CA 0.129 54.304 54.000 0.292 0.000 0.896 162 D CB 0.041 40.956 40.800 0.192 0.000 1.028 162 D HN 0.598 nan 8.370 nan 0.000 0.509 163 R N 1.333 122.096 120.500 0.438 0.000 1.324 163 R HA -0.168 4.172 4.340 0.000 0.000 0.434 163 R C -0.471 176.108 176.300 0.465 0.000 1.325 163 R CA -0.010 56.320 56.100 0.384 0.000 1.172 163 R CB -0.615 29.799 30.300 0.190 0.000 3.276 163 R HN 0.638 nan 8.270 nan 0.000 0.517 164 H N 2.772 121.943 119.070 0.168 0.000 2.567 164 H HA 0.258 4.814 4.556 0.000 0.000 0.345 164 H C -1.869 173.386 175.328 -0.122 0.000 1.169 164 H CA -2.243 53.790 56.048 -0.025 0.000 1.227 164 H CB 2.087 31.688 29.762 -0.269 0.000 1.607 164 H HN 0.213 nan 8.280 nan 0.000 0.534 165 P HA -0.167 nan 4.420 nan 0.000 0.217 165 P C 1.680 178.897 177.300 -0.139 0.000 1.148 165 P CA 1.811 64.701 63.100 -0.349 0.000 0.828 165 P CB -0.150 31.316 31.700 -0.390 0.000 0.783 166 I N -4.024 116.579 120.570 0.055 0.000 2.567 166 I HA -0.179 3.991 4.170 0.000 0.000 0.257 166 I C 1.937 178.082 176.117 0.045 0.000 1.184 166 I CA 1.543 62.901 61.300 0.095 0.000 1.451 166 I CB -0.976 37.106 38.000 0.137 0.000 1.089 166 I HN -0.177 nan 8.210 nan 0.000 0.441 167 A N 1.473 124.337 122.820 0.072 0.000 1.930 167 A HA 0.081 4.402 4.320 0.000 0.000 0.217 167 A C 2.531 180.180 177.584 0.109 0.000 1.175 167 A CA 1.772 53.908 52.037 0.166 0.000 0.627 167 A CB -0.784 18.336 19.000 0.201 0.000 0.815 167 A HN 0.600 nan 8.150 nan 0.000 0.443 168 A N -0.998 121.791 122.820 -0.051 0.000 1.984 168 A HA 0.322 4.642 4.320 0.000 0.000 0.214 168 A C 1.800 179.334 177.584 -0.084 0.000 1.173 168 A CA 0.943 52.936 52.037 -0.074 0.000 0.673 168 A CB -0.239 18.717 19.000 -0.073 0.000 0.830 168 A HN 0.408 nan 8.150 nan 0.000 0.453 169 L N -1.238 119.975 121.223 -0.017 0.000 2.640 169 L HA 0.280 4.620 4.340 0.000 0.000 0.230 169 L C 1.480 178.379 176.870 0.048 0.000 1.123 169 L CA 0.056 54.931 54.840 0.058 0.000 0.900 169 L CB 0.665 42.808 42.059 0.141 0.000 1.146 169 L HN 0.449 nan 8.230 nan 0.000 0.484 170 L N -2.742 118.472 121.223 -0.015 0.000 2.511 170 L HA 0.133 4.473 4.340 0.000 0.000 0.173 170 L C 1.938 178.754 176.870 -0.091 0.000 1.160 170 L CA 0.974 55.797 54.840 -0.028 0.000 0.964 170 L CB -0.342 41.694 42.059 -0.039 0.000 1.892 170 L HN -0.027 nan 8.230 nan 0.000 0.497 171 C N 0.046 119.248 119.300 -0.163 0.000 2.436 171 C HA -0.116 4.344 4.460 0.000 0.000 0.277 171 C C 2.509 177.317 174.990 -0.303 0.000 1.241 171 C CA 1.205 60.019 59.018 -0.339 0.000 1.721 171 C CB -1.243 26.092 27.740 -0.676 0.000 2.043 171 C HN 0.636 nan 8.230 nan 0.000 0.472 172 Y N 1.262 121.497 120.300 -0.107 0.000 2.200 172 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 172 Y C 0.052 175.870 175.900 -0.137 0.000 1.137 172 Y CA 1.774 59.812 58.100 -0.104 0.000 1.163 172 Y CB -1.845 36.536 38.460 -0.132 0.000 0.988 172 Y HN 0.286 nan 8.280 nan 0.000 0.518 173 P HA -0.205 nan 4.420 nan 0.000 0.215 173 P C 1.410 178.703 177.300 -0.011 0.000 1.153 173 P CA 2.305 65.339 63.100 -0.111 0.000 0.853 173 P CB -0.133 31.428 31.700 -0.231 0.000 0.788 174 A N 0.032 122.842 122.820 -0.018 0.000 1.908 174 A HA -0.172 4.148 4.320 0.000 0.000 0.218 174 A C 2.316 179.904 177.584 0.006 0.000 1.181 174 A CA 2.267 54.315 52.037 0.018 0.000 0.627 174 A CB -1.636 17.332 19.000 -0.055 0.000 0.818 174 A HN 0.199 nan 8.150 nan 0.000 0.445 175 A N -0.750 122.019 122.820 -0.086 0.000 1.930 175 A HA -0.128 4.192 4.320 0.000 0.000 0.217 175 A C 2.186 179.733 177.584 -0.062 0.000 1.175 175 A CA 1.388 53.363 52.037 -0.102 0.000 0.627 175 A CB -0.408 18.492 19.000 -0.166 0.000 0.815 175 A HN 0.378 nan 8.150 nan 0.000 0.443 176 R N -1.478 119.005 120.500 -0.028 0.000 2.115 176 R HA -0.126 4.214 4.340 0.000 0.000 0.230 176 R C 1.984 178.284 176.300 -0.001 0.000 1.111 176 R CA 1.580 57.665 56.100 -0.024 0.000 0.976 176 R CB -1.060 29.226 30.300 -0.025 0.000 0.870 176 R HN 0.789 nan 8.270 nan 0.000 0.445 177 Y N 0.865 121.127 120.300 -0.065 0.000 2.200 177 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 177 Y C 1.780 177.635 175.900 -0.076 0.000 1.137 177 Y CA 1.017 59.082 58.100 -0.058 0.000 1.163 177 Y CB -0.415 38.012 38.460 -0.056 0.000 0.988 177 Y HN -0.111 nan 8.280 nan 0.000 0.518 178 L N 0.187 121.186 121.223 -0.373 0.000 2.456 178 L HA -0.100 4.240 4.340 0.000 0.000 0.224 178 L C 1.529 178.226 176.870 -0.288 0.000 1.148 178 L CA 1.263 55.847 54.840 -0.427 0.000 0.825 178 L CB -0.564 41.363 42.059 -0.221 0.000 0.937 178 L HN 0.379 nan 8.230 nan 0.000 0.450 179 M N -1.798 117.679 119.600 -0.206 0.000 2.356 179 M HA 0.323 4.803 4.480 0.000 0.000 0.262 179 M C 1.410 177.633 176.300 -0.128 0.000 1.097 179 M CA 0.644 55.861 55.300 -0.138 0.000 0.991 179 M CB -0.381 32.164 32.600 -0.091 0.000 1.450 179 M HN 0.278 nan 8.290 nan 0.000 0.495 180 G N 1.376 110.074 108.800 -0.170 0.000 2.155 180 G HA2 -0.254 3.707 3.960 0.000 0.000 0.257 180 G HA3 -0.254 3.707 3.960 0.000 0.000 0.257 180 G C 0.551 175.421 174.900 -0.049 0.000 0.983 180 G CA 0.742 45.773 45.100 -0.116 0.000 0.676 180 G HN 0.567 nan 8.290 nan 0.000 0.528 181 S N -1.763 113.917 115.700 -0.033 0.000 2.663 181 S HA 0.725 5.195 4.470 0.000 0.000 0.243 181 S C 0.067 174.683 174.600 0.026 0.000 1.009 181 S CA 0.488 58.683 58.200 -0.008 0.000 0.988 181 S CB 0.536 63.719 63.200 -0.029 0.000 0.896 181 S HN 0.792 nan 8.310 nan 0.000 0.502 182 M N 2.432 122.074 119.600 0.071 0.000 2.365 182 M HA 0.375 4.855 4.480 0.000 0.000 0.287 182 M C -0.910 175.507 176.300 0.193 0.000 1.154 182 M CA -0.089 55.282 55.300 0.118 0.000 0.941 182 M CB 2.228 34.897 32.600 0.115 0.000 1.704 182 M HN 0.278 nan 8.290 nan 0.000 0.479 183 T N 1.237 115.878 114.554 0.145 0.000 2.910 183 T HA 0.490 4.840 4.350 0.000 0.000 0.293 183 T C -2.030 172.688 174.700 0.029 0.000 1.015 183 T CA -1.371 60.801 62.100 0.121 0.000 1.094 183 T CB 0.822 69.733 68.868 0.071 0.000 0.968 183 T HN 0.575 nan 8.240 nan 0.000 0.521 184 P HA -0.095 nan 4.420 nan 0.000 0.222 184 P C 1.059 178.251 177.300 -0.179 0.000 1.147 184 P CA 0.973 63.846 63.100 -0.379 0.000 0.790 184 P CB 0.210 31.558 31.700 -0.587 0.000 0.780 185 Q N 0.273 119.993 119.800 -0.132 0.000 2.123 185 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 185 Q C 2.474 178.513 176.000 0.066 0.000 0.966 185 Q CA 1.848 57.632 55.803 -0.031 0.000 0.845 185 Q CB -1.100 27.673 28.738 0.058 0.000 0.907 185 Q HN 0.213 nan 8.270 nan 0.000 0.439 186 A N 0.014 122.881 122.820 0.077 0.000 1.930 186 A HA -0.113 4.207 4.320 0.000 0.000 0.217 186 A C 2.268 180.003 177.584 0.252 0.000 1.175 186 A CA 1.241 53.361 52.037 0.138 0.000 0.627 186 A CB -0.643 18.469 19.000 0.187 0.000 0.815 186 A HN 0.220 nan 8.150 nan 0.000 0.443 187 V N 0.162 120.194 119.914 0.197 0.000 2.343 187 V HA -0.229 3.891 4.120 0.000 0.000 0.247 187 V C 2.445 178.636 176.094 0.162 0.000 1.051 187 V CA 1.830 64.266 62.300 0.226 0.000 1.036 187 V CB -0.700 31.207 31.823 0.141 0.000 0.654 187 V HN 0.570 nan 8.190 nan 0.000 0.451 188 L N -0.115 121.132 121.223 0.040 0.000 2.376 188 L HA -0.054 4.286 4.340 0.000 0.000 0.219 188 L C 2.573 179.451 176.870 0.013 0.000 1.133 188 L CA 0.967 55.776 54.840 -0.052 0.000 0.816 188 L CB -0.642 41.365 42.059 -0.085 0.000 0.933 188 L HN 0.369 nan 8.230 nan 0.000 0.449 189 A N -0.099 122.737 122.820 0.026 0.000 1.929 189 A HA -0.139 4.181 4.320 0.000 0.000 0.216 189 A C 1.964 179.473 177.584 -0.126 0.000 1.176 189 A CA 1.097 53.089 52.037 -0.074 0.000 0.628 189 A CB -0.562 18.342 19.000 -0.160 0.000 0.816 189 A HN 0.284 nan 8.150 nan 0.000 0.444 190 F N -0.403 119.548 119.950 0.002 0.000 2.186 190 F HA -0.116 4.411 4.527 0.000 0.000 0.299 190 F C 2.407 178.198 175.800 -0.015 0.000 1.090 190 F CA 1.335 59.336 58.000 0.002 0.000 1.307 190 F CB -0.308 38.699 39.000 0.011 0.000 1.019 190 F HN 0.026 nan 8.300 nan 0.000 0.489 191 V N -0.082 119.910 119.914 0.131 0.000 2.343 191 V HA -0.309 3.811 4.120 0.000 0.000 0.247 191 V C 2.529 178.628 176.094 0.009 0.000 1.051 191 V CA 1.791 64.110 62.300 0.031 0.000 1.036 191 V CB -1.173 30.606 31.823 -0.073 0.000 0.654 191 V HN 0.360 nan 8.190 nan 0.000 0.451 192 A N -0.622 122.196 122.820 -0.003 0.000 2.070 192 A HA -0.088 4.232 4.320 0.000 0.000 0.220 192 A C 1.993 179.575 177.584 -0.003 0.000 1.159 192 A CA 1.416 53.450 52.037 -0.005 0.000 0.656 192 A CB -0.423 18.571 19.000 -0.010 0.000 0.800 192 A HN 0.555 nan 8.150 nan 0.000 0.453 193 L N -0.277 120.947 121.223 0.002 0.000 2.592 193 L HA 0.255 4.596 4.340 0.000 0.000 0.227 193 L C -0.052 176.836 176.870 0.030 0.000 1.127 193 L CA -0.369 54.475 54.840 0.007 0.000 0.884 193 L CB -0.099 41.955 42.059 -0.008 0.000 1.065 193 L HN 0.243 nan 8.230 nan 0.000 0.457 194 I N 3.226 123.817 120.570 0.035 0.000 2.662 194 I HA 0.023 4.193 4.170 0.000 0.000 0.285 194 I C -1.502 174.629 176.117 0.023 0.000 1.161 194 I CA -1.471 59.849 61.300 0.034 0.000 1.415 194 I CB 0.273 38.294 38.000 0.035 0.000 1.385 194 I HN -0.067 nan 8.210 nan 0.000 0.552 195 P HA 0.124 nan 4.420 nan 0.000 0.268 195 P C -2.544 174.770 177.300 0.023 0.000 1.208 195 P CA -1.168 61.940 63.100 0.013 0.000 0.777 195 P CB -0.390 31.311 31.700 0.001 0.000 0.875 196 P HA 0.036 nan 4.420 nan 0.000 0.266 196 P C -0.174 177.148 177.300 0.036 0.000 1.195 196 P CA 0.579 63.694 63.100 0.027 0.000 0.768 196 P CB -0.155 31.559 31.700 0.023 0.000 0.838 197 T N 4.583 119.156 114.554 0.031 0.000 2.750 197 T HA 0.169 4.519 4.350 0.000 0.000 0.286 197 T C 0.608 175.331 174.700 0.039 0.000 0.911 197 T CA -0.097 62.020 62.100 0.028 0.000 1.130 197 T CB -0.572 68.291 68.868 -0.009 0.000 0.873 197 T HN 0.156 nan 8.240 nan 0.000 0.536 198 L N 5.336 126.597 121.223 0.064 0.000 2.464 198 L HA 0.307 4.647 4.340 0.000 0.000 0.264 198 L C -1.890 175.039 176.870 0.098 0.000 1.199 198 L CA -2.080 52.811 54.840 0.086 0.000 0.818 198 L CB -0.294 41.834 42.059 0.115 0.000 1.102 198 L HN 0.314 nan 8.230 nan 0.000 0.473 199 P HA 0.116 nan 4.420 nan 0.000 0.272 199 P C 0.339 177.749 177.300 0.184 0.000 1.223 199 P CA 0.261 63.446 63.100 0.142 0.000 0.784 199 P CB 0.729 32.509 31.700 0.133 0.000 0.923 200 G N 0.914 109.863 108.800 0.248 0.000 2.221 200 G HA2 -0.209 3.751 3.960 0.000 0.000 0.265 200 G HA3 -0.209 3.751 3.960 0.000 0.000 0.265 200 G C 0.001 175.088 174.900 0.312 0.000 1.041 200 G CA -0.022 45.243 45.100 0.275 0.000 0.807 200 G HN 0.547 nan 8.290 nan 0.000 0.502 201 T N 1.783 116.507 114.554 0.283 0.000 2.875 201 T HA 0.346 4.696 4.350 0.000 0.000 0.307 201 T C 0.275 175.138 174.700 0.271 0.000 1.013 201 T CA -0.419 61.813 62.100 0.219 0.000 0.970 201 T CB 0.250 69.113 68.868 -0.009 0.000 0.986 201 T HN 0.383 nan 8.240 nan 0.000 0.536 202 N N 4.218 123.163 118.700 0.409 0.000 2.422 202 N HA 0.304 5.044 4.740 0.000 0.000 0.266 202 N C -0.623 175.151 175.510 0.441 0.000 1.007 202 N CA -0.500 52.839 53.050 0.481 0.000 0.941 202 N CB 1.471 40.181 38.487 0.372 0.000 1.115 202 N HN 0.400 nan 8.380 nan 0.000 0.492 203 I N 2.228 123.028 120.570 0.384 0.000 2.378 203 I HA 0.315 4.485 4.170 0.000 0.000 0.291 203 I C 0.088 176.420 176.117 0.359 0.000 0.992 203 I CA -0.877 60.604 61.300 0.301 0.000 1.154 203 I CB 1.479 39.553 38.000 0.123 0.000 1.315 203 I HN 0.024 nan 8.210 nan 0.000 0.448 204 V N 7.170 127.276 119.914 0.319 0.000 2.370 204 V HA 0.438 4.558 4.120 0.000 0.000 0.279 204 V C 0.299 176.534 176.094 0.236 0.000 1.029 204 V CA -0.501 61.969 62.300 0.283 0.000 0.870 204 V CB 1.856 33.806 31.823 0.212 0.000 0.984 204 V HN 0.462 nan 8.190 nan 0.000 0.451 205 L N 3.839 125.187 121.223 0.209 0.000 2.331 205 L HA 0.738 5.078 4.340 0.000 0.000 0.275 205 L C 0.885 177.865 176.870 0.183 0.000 1.022 205 L CA -0.487 54.458 54.840 0.174 0.000 0.812 205 L CB 1.712 43.878 42.059 0.179 0.000 1.257 205 L HN 0.719 nan 8.230 nan 0.000 0.435 206 G N 0.733 109.650 108.800 0.194 0.000 2.476 206 G HA2 0.618 4.578 3.960 0.000 0.000 0.286 206 G HA3 0.618 4.578 3.960 0.000 0.000 0.286 206 G C -0.966 174.060 174.900 0.210 0.000 1.177 206 G CA -0.304 44.998 45.100 0.336 0.000 0.870 206 G HN 0.723 nan 8.290 nan 0.000 0.528 207 A N 0.405 123.368 122.820 0.238 0.000 2.343 207 A HA 0.764 5.084 4.320 0.000 0.000 0.308 207 A C -1.184 176.487 177.584 0.145 0.000 1.092 207 A CA -0.520 51.600 52.037 0.137 0.000 0.751 207 A CB 1.620 20.668 19.000 0.080 0.000 1.203 207 A HN 1.404 nan 8.150 nan 0.000 0.452 208 L N 3.387 124.672 121.223 0.102 0.000 2.847 208 L HA 0.487 4.827 4.340 0.000 0.000 0.261 208 L C -2.898 174.026 176.870 0.091 0.000 0.926 208 L CA -0.625 54.263 54.840 0.081 0.000 1.010 208 L CB 1.814 43.880 42.059 0.010 0.000 1.538 208 L HN 0.480 nan 8.230 nan 0.000 0.465 209 P HA 0.122 nan 4.420 nan 0.000 0.265 209 P C 0.471 177.824 177.300 0.089 0.000 1.193 209 P CA 0.122 63.263 63.100 0.068 0.000 0.765 209 P CB 0.726 32.455 31.700 0.049 0.000 0.823 210 E N 2.244 122.487 120.200 0.071 0.000 2.065 210 E HA -0.328 4.022 4.350 0.000 0.000 0.201 210 E C 1.025 177.654 176.600 0.049 0.000 1.016 210 E CA 2.211 58.644 56.400 0.054 0.000 0.818 210 E CB -0.059 29.645 29.700 0.007 0.000 0.749 210 E HN 0.587 nan 8.360 nan 0.000 0.453 211 D N -0.472 119.949 120.400 0.036 0.000 2.178 211 D HA -0.188 4.452 4.640 0.000 0.000 0.202 211 D C 1.965 178.291 176.300 0.045 0.000 0.974 211 D CA 0.646 54.663 54.000 0.028 0.000 0.841 211 D CB -0.364 40.445 40.800 0.016 0.000 0.953 211 D HN 0.021 nan 8.370 nan 0.000 0.478 212 R N -0.247 120.288 120.500 0.059 0.000 2.115 212 R HA -0.100 4.240 4.340 0.000 0.000 0.226 212 R C 2.059 178.412 176.300 0.088 0.000 1.100 212 R CA 1.057 57.191 56.100 0.056 0.000 0.980 212 R CB -0.545 29.783 30.300 0.046 0.000 0.875 212 R HN 0.504 nan 8.270 nan 0.000 0.445 213 H N -0.209 118.851 119.070 -0.017 0.000 2.357 213 H HA -0.006 4.550 4.556 0.000 0.000 0.301 213 H C 2.151 177.448 175.328 -0.050 0.000 1.082 213 H CA 1.526 57.549 56.048 -0.042 0.000 1.342 213 H CB 0.100 29.834 29.762 -0.046 0.000 1.389 213 H HN 0.106 nan 8.280 nan 0.000 0.511 214 I N 0.769 121.390 120.570 0.084 0.000 2.226 214 I HA -0.278 3.892 4.170 0.000 0.000 0.245 214 I C 1.951 178.084 176.117 0.027 0.000 1.100 214 I CA 1.172 62.474 61.300 0.004 0.000 1.374 214 I CB -0.271 37.718 38.000 -0.018 0.000 1.057 214 I HN 0.387 nan 8.210 nan 0.000 0.413 215 D N 0.870 121.292 120.400 0.036 0.000 2.092 215 D HA -0.160 4.480 4.640 0.000 0.000 0.193 215 D C 2.346 178.661 176.300 0.026 0.000 0.994 215 D CA 1.202 55.217 54.000 0.024 0.000 0.828 215 D CB -0.302 40.512 40.800 0.023 0.000 0.963 215 D HN 0.238 nan 8.370 nan 0.000 0.450 216 R N 0.448 120.970 120.500 0.036 0.000 2.091 216 R HA -0.098 4.242 4.340 0.000 0.000 0.238 216 R C 2.512 178.829 176.300 0.028 0.000 1.136 216 R CA 0.366 56.477 56.100 0.018 0.000 0.959 216 R CB -0.855 29.432 30.300 -0.022 0.000 0.856 216 R HN 0.292 nan 8.270 nan 0.000 0.437 217 L N 0.517 121.779 121.223 0.065 0.000 2.017 217 L HA -0.168 4.172 4.340 0.000 0.000 0.208 217 L C 2.429 179.304 176.870 0.008 0.000 1.073 217 L CA 1.567 56.426 54.840 0.032 0.000 0.745 217 L CB -0.544 41.512 42.059 -0.005 0.000 0.894 217 L HN 0.182 nan 8.230 nan 0.000 0.432 218 A N 0.349 123.170 122.820 0.003 0.000 1.940 218 A HA -0.272 4.048 4.320 0.000 0.000 0.219 218 A C 2.293 179.877 177.584 -0.001 0.000 1.176 218 A CA 2.072 54.106 52.037 -0.005 0.000 0.631 218 A CB -0.587 18.410 19.000 -0.004 0.000 0.814 218 A HN 0.551 nan 8.150 nan 0.000 0.446 219 K N -1.936 118.467 120.400 0.005 0.000 2.283 219 K HA -0.094 4.226 4.320 0.000 0.000 0.202 219 K C 0.014 176.620 176.600 0.010 0.000 1.048 219 K CA 0.827 57.118 56.287 0.006 0.000 0.948 219 K CB 0.081 32.585 32.500 0.007 0.000 0.742 219 K HN 0.134 nan 8.250 nan 0.000 0.458 220 R N 2.083 122.593 120.500 0.016 0.000 2.687 220 R HA 0.216 4.556 4.340 0.000 0.000 0.264 220 R C -0.963 175.362 176.300 0.041 0.000 1.715 220 R CA -0.290 55.827 56.100 0.029 0.000 1.633 220 R CB 0.895 31.218 30.300 0.038 0.000 1.353 220 R HN 0.217 nan 8.270 nan 0.000 0.653 221 Q N 1.718 121.528 119.800 0.017 0.000 2.340 221 Q HA 0.290 4.630 4.340 0.000 0.000 0.249 221 Q C 0.413 176.423 176.000 0.016 0.000 0.957 221 Q CA -0.190 55.611 55.803 -0.003 0.000 0.882 221 Q CB 1.506 30.217 28.738 -0.045 0.000 1.235 221 Q HN 0.074 nan 8.270 nan 0.000 0.439 222 R N 1.643 122.154 120.500 0.019 0.000 2.553 222 R HA 0.461 4.801 4.340 0.000 0.000 0.263 222 R C -2.174 174.134 176.300 0.014 0.000 1.066 222 R CA -2.179 53.952 56.100 0.052 0.000 1.135 222 R CB -0.700 29.658 30.300 0.097 0.000 1.148 222 R HN 0.341 nan 8.270 nan 0.000 0.558 223 P HA 0.054 nan 4.420 nan 0.000 0.262 223 P C 0.554 177.863 177.300 0.016 0.000 1.199 223 P CA 1.005 64.121 63.100 0.027 0.000 0.763 223 P CB 0.310 32.041 31.700 0.051 0.000 0.790 224 G N 2.184 110.975 108.800 -0.016 0.000 2.225 224 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 224 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 224 G C 0.282 175.131 174.900 -0.085 0.000 0.988 224 G CA 0.028 45.118 45.100 -0.016 0.000 0.625 224 G HN 0.624 nan 8.290 nan 0.000 0.527 225 E N 0.837 120.909 120.200 -0.213 0.000 2.392 225 E HA 0.481 4.832 4.350 0.000 0.000 0.264 225 E C 0.348 176.607 176.600 -0.569 0.000 1.024 225 E CA -0.389 55.611 56.400 -0.667 0.000 0.903 225 E CB 0.305 29.677 29.700 -0.547 0.000 0.963 225 E HN 0.462 nan 8.360 nan 0.000 0.432 226 R N 3.812 123.837 120.500 -0.791 0.000 2.494 226 R HA 0.303 4.643 4.340 0.000 0.000 0.305 226 R C -0.486 175.686 176.300 -0.213 0.000 0.959 226 R CA -0.859 55.068 56.100 -0.289 0.000 0.864 226 R CB 1.196 31.452 30.300 -0.072 0.000 1.159 226 R HN 0.589 nan 8.270 nan 0.000 0.446 227 L N 3.521 124.677 121.223 -0.111 0.000 2.704 227 L HA -0.017 4.323 4.340 0.000 0.000 0.279 227 L C -0.293 176.595 176.870 0.031 0.000 1.147 227 L CA 0.536 55.350 54.840 -0.043 0.000 0.994 227 L CB -0.106 41.931 42.059 -0.037 0.000 1.332 227 L HN 0.536 nan 8.230 nan 0.000 0.471 228 D N 4.345 124.807 120.400 0.104 0.000 2.392 228 D HA 0.152 4.792 4.640 0.000 0.000 0.228 228 D C 0.954 177.295 176.300 0.068 0.000 1.074 228 D CA -0.359 53.720 54.000 0.132 0.000 0.838 228 D CB 1.445 42.396 40.800 0.253 0.000 1.067 228 D HN 0.418 nan 8.370 nan 0.000 0.511 229 L N 2.647 123.886 121.223 0.025 0.000 2.217 229 L HA -0.028 4.312 4.340 0.000 0.000 0.211 229 L C 2.321 179.180 176.870 -0.019 0.000 1.107 229 L CA 0.641 55.473 54.840 -0.014 0.000 0.783 229 L CB -0.232 41.816 42.059 -0.019 0.000 0.919 229 L HN 0.383 nan 8.230 nan 0.000 0.442 230 A N -0.014 122.805 122.820 -0.001 0.000 1.898 230 A HA -0.233 4.088 4.320 0.000 0.000 0.216 230 A C 2.231 179.806 177.584 -0.014 0.000 1.181 230 A CA 1.630 53.658 52.037 -0.015 0.000 0.620 230 A CB -0.369 18.623 19.000 -0.013 0.000 0.819 230 A HN 0.325 nan 8.150 nan 0.000 0.442 231 M N -0.394 119.219 119.600 0.021 0.000 2.175 231 M HA 0.033 4.513 4.480 0.000 0.000 0.264 231 M C 1.788 178.106 176.300 0.031 0.000 1.063 231 M CA 1.211 56.535 55.300 0.040 0.000 1.119 231 M CB -0.455 32.211 32.600 0.111 0.000 1.377 231 M HN 0.362 nan 8.290 nan 0.000 0.415 232 L N -0.243 120.977 121.223 -0.005 0.000 2.083 232 L HA -0.110 4.230 4.340 0.000 0.000 0.209 232 L C 2.116 178.919 176.870 -0.111 0.000 1.083 232 L CA 2.021 56.798 54.840 -0.106 0.000 0.752 232 L CB -1.102 40.836 42.059 -0.202 0.000 0.899 232 L HN 0.427 nan 8.230 nan 0.000 0.433 233 A N -0.330 122.444 122.820 -0.077 0.000 1.897 233 A HA -0.052 4.268 4.320 0.000 0.000 0.215 233 A C 2.486 180.038 177.584 -0.053 0.000 1.181 233 A CA 1.424 53.422 52.037 -0.064 0.000 0.620 233 A CB -0.688 18.279 19.000 -0.055 0.000 0.821 233 A HN 0.509 nan 8.150 nan 0.000 0.443 234 A N -0.154 122.633 122.820 -0.055 0.000 1.883 234 A HA -0.157 4.163 4.320 0.000 0.000 0.217 234 A C 2.101 179.644 177.584 -0.068 0.000 1.186 234 A CA 1.921 53.916 52.037 -0.069 0.000 0.624 234 A CB -0.624 18.331 19.000 -0.075 0.000 0.822 234 A HN 0.561 nan 8.150 nan 0.000 0.444 235 I N -0.481 120.058 120.570 -0.052 0.000 2.315 235 I HA -0.148 4.022 4.170 0.000 0.000 0.248 235 I C 2.434 178.590 176.117 0.065 0.000 1.117 235 I CA 1.265 62.538 61.300 -0.046 0.000 1.404 235 I CB -0.362 37.613 38.000 -0.041 0.000 1.071 235 I HN 0.248 nan 8.210 nan 0.000 0.419 236 R N -0.335 120.190 120.500 0.040 0.000 2.081 236 R HA -0.156 4.184 4.340 0.000 0.000 0.235 236 R C 2.496 178.837 176.300 0.067 0.000 1.131 236 R CA 1.441 57.588 56.100 0.078 0.000 0.960 236 R CB -0.443 29.871 30.300 0.023 0.000 0.856 236 R HN 0.319 nan 8.270 nan 0.000 0.436 237 R N 0.692 121.196 120.500 0.006 0.000 2.083 237 R HA -0.143 4.197 4.340 0.000 0.000 0.237 237 R C 2.082 178.359 176.300 -0.037 0.000 1.137 237 R CA 1.710 57.798 56.100 -0.020 0.000 0.951 237 R CB -0.281 29.988 30.300 -0.052 0.000 0.851 237 R HN 0.068 nan 8.270 nan 0.000 0.434 238 V N 0.149 120.019 119.914 -0.074 0.000 2.332 238 V HA -0.268 3.852 4.120 0.000 0.000 0.248 238 V C 1.897 177.876 176.094 -0.192 0.000 1.055 238 V CA 1.810 64.011 62.300 -0.165 0.000 1.038 238 V CB -0.629 31.040 31.823 -0.257 0.000 0.651 238 V HN 0.381 nan 8.190 nan 0.000 0.450 239 Y N 0.901 121.164 120.300 -0.061 0.000 2.373 239 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 239 Y C 2.456 178.352 175.900 -0.007 0.000 1.129 239 Y CA 1.202 59.287 58.100 -0.025 0.000 1.226 239 Y CB -0.670 37.793 38.460 0.004 0.000 1.000 239 Y HN 0.273 nan 8.280 nan 0.000 0.549 240 G N -0.100 108.771 108.800 0.118 0.000 2.404 240 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 240 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 240 G C 1.607 176.524 174.900 0.028 0.000 1.174 240 G CA 0.835 45.979 45.100 0.074 0.000 0.780 240 G HN 0.312 nan 8.290 nan 0.000 0.537 241 L N -0.189 121.023 121.223 -0.017 0.000 2.046 241 L HA -0.043 4.297 4.340 0.000 0.000 0.208 241 L C 2.706 179.539 176.870 -0.061 0.000 1.077 241 L CA 0.622 55.431 54.840 -0.052 0.000 0.747 241 L CB -0.531 41.472 42.059 -0.094 0.000 0.896 241 L HN 0.236 nan 8.230 nan 0.000 0.432 242 L N 0.498 121.671 121.223 -0.083 0.000 2.013 242 L HA -0.224 4.116 4.340 0.000 0.000 0.212 242 L C 2.649 179.510 176.870 -0.015 0.000 1.073 242 L CA 2.164 56.952 54.840 -0.086 0.000 0.753 242 L CB -0.681 41.294 42.059 -0.140 0.000 0.890 242 L HN 0.163 nan 8.230 nan 0.000 0.432 243 A N -0.585 122.254 122.820 0.032 0.000 1.933 243 A HA -0.207 4.113 4.320 0.000 0.000 0.218 243 A C 2.062 179.673 177.584 0.046 0.000 1.175 243 A CA 1.849 53.915 52.037 0.049 0.000 0.628 243 A CB -0.788 18.255 19.000 0.071 0.000 0.814 243 A HN 0.633 nan 8.150 nan 0.000 0.444 244 N N -0.168 118.557 118.700 0.041 0.000 2.188 244 N HA -0.089 4.651 4.740 0.000 0.000 0.184 244 N C 1.710 177.277 175.510 0.094 0.000 1.018 244 N CA 1.837 54.923 53.050 0.061 0.000 0.858 244 N CB -0.873 37.637 38.487 0.039 0.000 0.989 244 N HN 0.498 nan 8.380 nan 0.000 0.426 245 T N 0.994 115.579 114.554 0.053 0.000 2.720 245 T HA -0.064 4.286 4.350 0.000 0.000 0.268 245 T C 2.180 176.987 174.700 0.179 0.000 1.037 245 T CA 1.001 63.160 62.100 0.098 0.000 1.144 245 T CB -0.412 68.421 68.868 -0.058 0.000 0.864 245 T HN -0.024 nan 8.240 nan 0.000 0.444 246 V N 1.571 121.539 119.914 0.090 0.000 2.295 246 V HA -0.194 3.926 4.120 0.000 0.000 0.246 246 V C 2.648 178.798 176.094 0.094 0.000 1.049 246 V CA 1.651 63.993 62.300 0.071 0.000 1.024 246 V CB -0.603 31.227 31.823 0.013 0.000 0.648 246 V HN 0.394 nan 8.190 nan 0.000 0.447 247 R N -1.194 119.366 120.500 0.099 0.000 2.096 247 R HA -0.202 4.138 4.340 0.000 0.000 0.235 247 R C 2.326 178.717 176.300 0.152 0.000 1.127 247 R CA 2.008 58.167 56.100 0.099 0.000 0.968 247 R CB -0.554 29.799 30.300 0.089 0.000 0.861 247 R HN 0.645 nan 8.270 nan 0.000 0.440 248 Y N 1.649 121.995 120.300 0.078 0.000 2.114 248 Y HA -0.197 4.354 4.550 0.000 0.000 0.284 248 Y C 1.948 177.916 175.900 0.112 0.000 1.143 248 Y CA 1.524 59.687 58.100 0.106 0.000 1.135 248 Y CB -0.330 38.224 38.460 0.158 0.000 0.980 248 Y HN -0.075 nan 8.280 nan 0.000 0.499 249 L N -0.006 121.306 121.223 0.147 0.000 2.056 249 L HA -0.250 4.090 4.340 0.000 0.000 0.207 249 L C 2.519 179.380 176.870 -0.015 0.000 1.078 249 L CA 1.599 56.463 54.840 0.040 0.000 0.749 249 L CB -0.685 41.472 42.059 0.164 0.000 0.901 249 L HN 0.305 nan 8.230 nan 0.000 0.433 250 Q N -0.907 118.903 119.800 0.016 0.000 2.170 250 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 250 Q C 2.106 178.098 176.000 -0.013 0.000 0.976 250 Q CA 1.349 57.154 55.803 0.003 0.000 0.858 250 Q CB -0.188 28.557 28.738 0.013 0.000 0.907 250 Q HN 0.559 nan 8.270 nan 0.000 0.433 251 C N -0.045 119.239 119.300 -0.026 0.000 2.613 251 C HA 0.246 4.706 4.460 0.000 0.000 0.273 251 C C 1.481 176.426 174.990 -0.075 0.000 1.304 251 C CA 0.442 59.440 59.018 -0.033 0.000 1.702 251 C CB -0.945 26.789 27.740 -0.009 0.000 1.792 251 C HN 0.794 nan 8.230 nan 0.000 0.588 252 G N 0.249 108.983 108.800 -0.109 0.000 2.144 252 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 252 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 252 G C 0.319 175.082 174.900 -0.228 0.000 0.988 252 G CA -0.130 44.893 45.100 -0.128 0.000 0.659 252 G HN 0.784 nan 8.290 nan 0.000 0.522 253 G N 0.005 108.537 108.800 -0.447 0.000 2.398 253 G HA2 0.494 4.454 3.960 0.000 0.000 0.246 253 G HA3 0.494 4.454 3.960 0.000 0.000 0.246 253 G C 0.242 174.863 174.900 -0.466 0.000 1.289 253 G CA 0.983 45.602 45.100 -0.801 0.000 0.869 253 G HN 1.246 nan 8.290 nan 0.000 0.543 254 S N 3.143 118.695 115.700 -0.246 0.000 2.594 254 S HA 0.283 4.753 4.470 0.000 0.000 0.322 254 S C 1.146 175.718 174.600 -0.046 0.000 1.085 254 S CA -0.924 57.197 58.200 -0.132 0.000 1.116 254 S CB 0.160 63.265 63.200 -0.158 0.000 0.979 254 S HN 0.734 nan 8.310 nan 0.000 0.465 255 W N 6.134 127.346 121.300 -0.146 0.000 2.338 255 W HA -0.180 4.480 4.660 0.000 0.000 0.304 255 W C 1.111 177.572 176.519 -0.097 0.000 1.212 255 W CA 0.875 58.050 57.345 -0.282 0.000 1.264 255 W CB -0.695 28.083 29.460 -1.136 0.000 1.142 255 W HN 0.660 nan 8.180 nan 0.000 0.512 256 R N 0.737 120.514 120.500 -1.205 0.000 2.105 256 R HA -0.168 4.172 4.340 0.000 0.000 0.239 256 R C 2.469 178.529 176.300 -0.402 0.000 1.135 256 R CA 2.049 57.454 56.100 -1.158 0.000 0.967 256 R CB -0.493 29.094 30.300 -1.189 0.000 0.861 256 R HN 0.325 nan 8.270 nan 0.000 0.442 257 E N 0.278 120.320 120.200 -0.264 0.000 2.112 257 E HA -0.144 4.206 4.350 0.000 0.000 0.190 257 E C 0.598 177.200 176.600 0.004 0.000 0.979 257 E CA 0.971 57.306 56.400 -0.108 0.000 0.814 257 E CB 0.234 29.875 29.700 -0.097 0.000 0.762 257 E HN 0.254 nan 8.360 nan 0.000 0.460 258 D N -0.295 120.146 120.400 0.068 0.000 2.339 258 D HA -0.077 4.563 4.640 0.000 0.000 0.217 258 D C 1.240 177.633 176.300 0.155 0.000 1.050 258 D CA -0.112 53.952 54.000 0.106 0.000 0.856 258 D CB -0.364 40.523 40.800 0.145 0.000 0.922 258 D HN 0.373 nan 8.370 nan 0.000 0.518 259 W N 2.005 123.315 121.300 0.017 0.000 2.321 259 W HA -0.199 4.461 4.660 0.000 0.000 0.306 259 W C 1.840 178.390 176.519 0.051 0.000 1.217 259 W CA 1.788 59.182 57.345 0.082 0.000 1.257 259 W CB -0.246 29.294 29.460 0.134 0.000 1.145 259 W HN 0.053 nan 8.180 nan 0.000 0.509 260 G N 0.355 109.239 108.800 0.139 0.000 2.450 260 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 260 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 260 G C 1.367 176.238 174.900 -0.049 0.000 1.130 260 G CA 0.909 46.025 45.100 0.028 0.000 0.760 260 G HN 0.434 nan 8.290 nan 0.000 0.557 261 Q N -0.358 119.421 119.800 -0.036 0.000 2.297 261 Q HA 0.033 4.373 4.340 0.000 0.000 0.208 261 Q C 2.396 178.373 176.000 -0.038 0.000 0.981 261 Q CA 0.591 56.386 55.803 -0.013 0.000 0.876 261 Q CB -0.211 28.508 28.738 -0.032 0.000 0.921 261 Q HN 0.478 nan 8.270 nan 0.000 0.446 262 L N -0.589 120.524 121.223 -0.184 0.000 2.376 262 L HA -0.063 4.277 4.340 0.000 0.000 0.219 262 L C 1.812 178.564 176.870 -0.197 0.000 1.133 262 L CA 0.553 55.249 54.840 -0.239 0.000 0.816 262 L CB 0.079 41.823 42.059 -0.526 0.000 0.933 262 L HN 0.072 nan 8.230 nan 0.000 0.449 263 S N -1.296 114.302 115.700 -0.169 0.000 2.505 263 S HA 0.375 4.845 4.470 0.000 0.000 0.216 263 S C 0.615 175.184 174.600 -0.051 0.000 1.018 263 S CA 0.422 58.559 58.200 -0.105 0.000 0.911 263 S CB 1.116 64.262 63.200 -0.091 0.000 0.818 263 S HN 0.516 nan 8.310 nan 0.000 0.497 281 R N 0.725 121.287 120.500 0.103 0.000 2.733 281 R HA 0.813 5.153 4.340 0.000 0.000 0.272 281 R C -2.883 173.536 176.300 0.198 0.000 1.029 281 R CA -1.282 54.908 56.100 0.150 0.000 0.888 281 R CB 0.431 30.829 30.300 0.163 0.000 1.251 281 R HN 0.284 nan 8.270 nan 0.000 0.464 282 P HA 0.026 nan 4.420 nan 0.000 0.271 282 P C -1.048 176.381 177.300 0.215 0.000 1.233 282 P CA -0.273 62.941 63.100 0.188 0.000 0.789 282 P CB 0.335 32.123 31.700 0.146 0.000 0.951 283 H N 1.757 120.861 119.070 0.055 0.000 2.610 283 H HA 0.113 4.669 4.556 0.000 0.000 0.336 283 H C 1.265 176.545 175.328 -0.080 0.000 1.087 283 H CA -0.188 55.877 56.048 0.029 0.000 1.405 283 H CB 0.789 30.558 29.762 0.012 0.000 1.460 283 H HN 0.420 nan 8.280 nan 0.000 0.538 284 I N 3.760 124.025 120.570 -0.509 0.000 2.502 284 I HA -0.205 3.965 4.170 0.000 0.000 0.258 284 I C 1.901 177.912 176.117 -0.176 0.000 1.172 284 I CA 1.594 62.624 61.300 -0.450 0.000 1.430 284 I CB -0.259 37.556 38.000 -0.309 0.000 1.086 284 I HN 0.784 nan 8.210 nan 0.000 0.440 285 G N -0.437 108.373 108.800 0.017 0.000 2.598 285 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 285 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 285 G C 0.799 175.742 174.900 0.071 0.000 1.131 285 G CA 0.482 45.673 45.100 0.152 0.000 0.785 285 G HN 0.405 nan 8.290 nan 0.000 0.539 286 D N 0.441 120.876 120.400 0.058 0.000 2.501 286 D HA 0.135 4.775 4.640 0.000 0.000 0.226 286 D C 0.971 177.251 176.300 -0.033 0.000 1.198 286 D CA 0.186 54.194 54.000 0.014 0.000 0.830 286 D CB 0.621 41.448 40.800 0.045 0.000 1.014 286 D HN 0.380 nan 8.370 nan 0.000 0.496 287 T N -3.296 111.215 114.554 -0.072 0.000 2.910 287 T HA 0.432 4.782 4.350 0.000 0.000 0.287 287 T C 1.363 175.992 174.700 -0.119 0.000 1.050 287 T CA -0.714 61.325 62.100 -0.101 0.000 1.011 287 T CB 1.285 70.064 68.868 -0.148 0.000 1.195 287 T HN -0.167 nan 8.240 nan 0.000 0.540 288 L N -0.432 120.656 121.223 -0.226 0.000 2.265 288 L HA 0.060 4.400 4.340 0.000 0.000 0.215 288 L C 2.196 178.957 176.870 -0.182 0.000 1.117 288 L CA 1.154 55.844 54.840 -0.250 0.000 0.782 288 L CB -0.731 41.160 42.059 -0.279 0.000 0.914 288 L HN 0.657 nan 8.230 nan 0.000 0.441 289 F N -0.808 119.186 119.950 0.074 0.000 2.202 289 F HA -0.281 4.246 4.527 0.000 0.000 0.301 289 F C 2.786 178.662 175.800 0.127 0.000 1.082 289 F CA 1.615 59.730 58.000 0.192 0.000 1.313 289 F CB -0.795 38.325 39.000 0.199 0.000 1.024 289 F HN 0.015 nan 8.300 nan 0.000 0.495 290 T N 0.446 115.059 114.554 0.099 0.000 2.881 290 T HA -0.132 4.218 4.350 0.000 0.000 0.270 290 T C 1.889 176.517 174.700 -0.119 0.000 1.068 290 T CA 1.095 63.168 62.100 -0.045 0.000 1.131 290 T CB -0.340 68.488 68.868 -0.066 0.000 0.871 290 T HN 0.208 nan 8.240 nan 0.000 0.479 291 L N -0.687 120.376 121.223 -0.267 0.000 2.275 291 L HA 0.088 4.428 4.340 0.000 0.000 0.215 291 L C 1.603 178.132 176.870 -0.568 0.000 1.119 291 L CA 1.008 55.579 54.840 -0.448 0.000 0.790 291 L CB -0.507 41.122 42.059 -0.717 0.000 0.919 291 L HN 0.299 nan 8.230 nan 0.000 0.443 292 F N -1.022 118.956 119.950 0.046 0.000 2.732 292 F HA 0.128 4.655 4.527 0.000 0.000 0.303 292 F C 1.765 177.694 175.800 0.215 0.000 1.110 292 F CA -0.052 57.979 58.000 0.050 0.000 1.355 292 F CB -0.033 38.975 39.000 0.015 0.000 1.081 292 F HN -0.127 nan 8.300 nan 0.000 0.565 293 R N 1.902 122.538 120.500 0.226 0.000 4.263 293 R HA 0.366 4.706 4.340 0.000 0.000 0.248 293 R C -0.406 175.950 176.300 0.093 0.000 1.796 293 R CA -0.114 56.080 56.100 0.157 0.000 1.518 293 R CB -0.577 29.622 30.300 -0.169 0.000 1.342 293 R HN 0.140 nan 8.270 nan 0.000 0.706 294 A N 1.558 124.441 122.820 0.106 0.000 2.290 294 A HA 0.399 4.719 4.320 0.000 0.000 0.310 294 A C -1.443 176.179 177.584 0.063 0.000 1.202 294 A CA -1.436 50.645 52.037 0.073 0.000 0.837 294 A CB 0.872 19.893 19.000 0.035 0.000 1.139 294 A HN 0.170 nan 8.150 nan 0.000 0.509 295 P HA -0.229 nan 4.420 nan 0.000 0.217 295 P C 0.560 177.898 177.300 0.064 0.000 1.148 295 P CA 1.550 64.686 63.100 0.060 0.000 0.834 295 P CB 0.298 32.028 31.700 0.050 0.000 0.783 296 E N -0.205 120.018 120.200 0.040 0.000 2.268 296 E HA -0.038 4.312 4.350 0.000 0.000 0.195 296 E C 1.940 178.548 176.600 0.013 0.000 0.995 296 E CA 0.700 57.118 56.400 0.030 0.000 0.836 296 E CB -0.612 29.082 29.700 -0.009 0.000 0.763 296 E HN 0.326 nan 8.360 nan 0.000 0.491 297 L N 0.349 121.532 121.223 -0.066 0.000 2.592 297 L HA 0.207 4.547 4.340 0.000 0.000 0.227 297 L C 0.123 177.126 176.870 0.221 0.000 1.127 297 L CA -0.032 54.722 54.840 -0.144 0.000 0.884 297 L CB -0.084 41.775 42.059 -0.333 0.000 1.065 297 L HN 0.047 nan 8.230 nan 0.000 0.457 298 L N -0.182 121.137 121.223 0.161 0.000 2.334 298 L HA 0.651 4.991 4.340 0.000 0.000 0.276 298 L C 0.345 177.138 176.870 -0.129 0.000 1.014 298 L CA -0.596 54.255 54.840 0.018 0.000 0.815 298 L CB 1.704 43.798 42.059 0.058 0.000 1.268 298 L HN -0.107 nan 8.230 nan 0.000 0.428 299 A N 2.908 125.420 122.820 -0.513 0.000 2.313 299 A HA 0.458 4.778 4.320 0.000 0.000 0.261 299 A C -1.696 175.805 177.584 -0.138 0.000 1.090 299 A CA -1.205 50.532 52.037 -0.500 0.000 0.807 299 A CB -0.023 18.568 19.000 -0.682 0.000 1.055 299 A HN 0.647 nan 8.150 nan 0.000 0.492 300 P HA -0.209 nan 4.420 nan 0.000 0.218 300 P C 0.635 177.928 177.300 -0.013 0.000 1.150 300 P CA 1.992 65.091 63.100 -0.001 0.000 0.841 300 P CB -0.064 31.648 31.700 0.019 0.000 0.784 301 N N -2.164 116.514 118.700 -0.036 0.000 2.322 301 N HA 0.121 4.861 4.740 0.000 0.000 0.194 301 N C 1.176 176.679 175.510 -0.013 0.000 1.126 301 N CA 0.696 53.733 53.050 -0.022 0.000 0.845 301 N CB -0.771 37.700 38.487 -0.027 0.000 0.976 301 N HN 0.168 nan 8.380 nan 0.000 0.475 302 G N -0.817 107.972 108.800 -0.018 0.000 2.199 302 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 302 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 302 G C -0.563 174.361 174.900 0.040 0.000 0.982 302 G CA 0.141 45.255 45.100 0.023 0.000 0.632 302 G HN 0.450 nan 8.290 nan 0.000 0.529 303 D N 0.356 120.733 120.400 -0.038 0.000 2.382 303 D HA 0.409 5.049 4.640 0.000 0.000 0.245 303 D C 1.019 177.247 176.300 -0.120 0.000 1.120 303 D CA -0.215 53.751 54.000 -0.057 0.000 0.890 303 D CB 0.889 41.614 40.800 -0.125 0.000 1.201 303 D HN 0.268 nan 8.370 nan 0.000 0.433 304 L N 2.667 123.856 121.223 -0.057 0.000 2.416 304 L HA 0.091 4.431 4.340 0.000 0.000 0.272 304 L C 0.029 176.845 176.870 -0.090 0.000 1.161 304 L CA -0.374 54.449 54.840 -0.029 0.000 0.845 304 L CB 0.309 42.311 42.059 -0.094 0.000 1.119 304 L HN 0.371 nan 8.230 nan 0.000 0.464 305 Y N 3.540 123.889 120.300 0.083 0.000 2.480 305 Y HA -0.075 4.475 4.550 0.000 0.000 0.338 305 Y C 1.727 177.450 175.900 -0.294 0.000 1.220 305 Y CA -0.029 58.025 58.100 -0.076 0.000 1.430 305 Y CB 0.382 38.815 38.460 -0.045 0.000 1.311 305 Y HN 0.607 nan 8.280 nan 0.000 0.575 306 N N 1.086 119.582 118.700 -0.340 0.000 2.137 306 N HA -0.185 4.555 4.740 0.000 0.000 0.190 306 N C 1.809 176.635 175.510 -1.139 0.000 1.017 306 N CA 1.872 54.378 53.050 -0.907 0.000 0.859 306 N CB -0.248 37.489 38.487 -1.250 0.000 1.002 306 N HN 0.526 nan 8.380 nan 0.000 0.428 307 V N -0.208 119.244 119.914 -0.770 0.000 2.324 307 V HA -0.221 3.899 4.120 0.000 0.000 0.250 307 V C 1.897 177.756 176.094 -0.393 0.000 1.060 307 V CA 1.630 63.630 62.300 -0.500 0.000 1.042 307 V CB -1.240 30.167 31.823 -0.693 0.000 0.650 307 V HN 0.129 nan 8.190 nan 0.000 0.450 308 F N 1.029 120.899 119.950 -0.133 0.000 2.293 308 F HA 0.240 4.767 4.527 0.000 0.000 0.297 308 F C 2.628 178.310 175.800 -0.196 0.000 1.089 308 F CA 0.778 58.696 58.000 -0.136 0.000 1.377 308 F CB -0.504 38.442 39.000 -0.090 0.000 1.051 308 F HN 0.126 nan 8.300 nan 0.000 0.511 309 A N 0.151 122.924 122.820 -0.079 0.000 1.930 309 A HA -0.163 4.157 4.320 0.000 0.000 0.217 309 A C 1.884 179.556 177.584 0.146 0.000 1.175 309 A CA 1.110 53.144 52.037 -0.005 0.000 0.627 309 A CB -1.029 17.943 19.000 -0.047 0.000 0.815 309 A HN 0.489 nan 8.150 nan 0.000 0.443 310 W N -0.321 121.016 121.300 0.061 0.000 2.388 310 W HA 0.013 4.673 4.660 0.000 0.000 0.294 310 W C 2.695 179.217 176.519 0.006 0.000 1.212 310 W CA 0.674 58.043 57.345 0.039 0.000 1.271 310 W CB -1.113 28.340 29.460 -0.011 0.000 1.126 310 W HN 0.452 nan 8.180 nan 0.000 0.535 311 A N -0.046 122.868 122.820 0.157 0.000 1.969 311 A HA -0.094 4.226 4.320 0.000 0.000 0.218 311 A C 2.126 179.664 177.584 -0.077 0.000 1.169 311 A CA 1.120 53.172 52.037 0.025 0.000 0.635 311 A CB -0.841 18.150 19.000 -0.015 0.000 0.810 311 A HN 0.222 nan 8.150 nan 0.000 0.445 312 L N -0.772 120.362 121.223 -0.148 0.000 2.179 312 L HA -0.101 4.239 4.340 0.000 0.000 0.208 312 L C 1.763 178.646 176.870 0.021 0.000 1.096 312 L CA 0.921 55.590 54.840 -0.286 0.000 0.779 312 L CB -0.554 40.968 42.059 -0.895 0.000 0.922 312 L HN 0.277 nan 8.230 nan 0.000 0.443 313 D N -0.055 120.499 120.400 0.257 0.000 2.144 313 D HA -0.135 4.505 4.640 0.000 0.000 0.200 313 D C 2.325 178.753 176.300 0.213 0.000 0.978 313 D CA 1.027 55.255 54.000 0.380 0.000 0.833 313 D CB 0.003 41.026 40.800 0.372 0.000 0.961 313 D HN 0.078 nan 8.370 nan 0.000 0.470 314 V N 1.251 121.245 119.914 0.134 0.000 2.261 314 V HA -0.226 3.894 4.120 0.000 0.000 0.246 314 V C 2.554 178.686 176.094 0.064 0.000 1.047 314 V CA 1.163 63.509 62.300 0.077 0.000 1.015 314 V CB -0.553 31.296 31.823 0.043 0.000 0.642 314 V HN 0.134 nan 8.190 nan 0.000 0.446 315 L N 1.043 122.283 121.223 0.029 0.000 2.013 315 L HA -0.206 4.134 4.340 0.000 0.000 0.212 315 L C 2.447 179.363 176.870 0.077 0.000 1.073 315 L CA 2.616 57.454 54.840 -0.003 0.000 0.753 315 L CB -0.995 40.995 42.059 -0.114 0.000 0.890 315 L HN 0.246 nan 8.230 nan 0.000 0.432 316 A N -0.797 122.154 122.820 0.218 0.000 1.940 316 A HA -0.291 4.029 4.320 0.000 0.000 0.219 316 A C 2.466 180.161 177.584 0.185 0.000 1.176 316 A CA 2.107 54.340 52.037 0.327 0.000 0.631 316 A CB -0.659 18.639 19.000 0.497 0.000 0.814 316 A HN 0.560 nan 8.150 nan 0.000 0.446 317 K N -0.763 119.721 120.400 0.140 0.000 2.025 317 K HA -0.134 4.186 4.320 0.000 0.000 0.207 317 K C 2.242 178.872 176.600 0.050 0.000 1.049 317 K CA 1.139 57.477 56.287 0.086 0.000 0.933 317 K CB -0.119 32.426 32.500 0.074 0.000 0.714 317 K HN 0.310 nan 8.250 nan 0.000 0.438 318 R N 0.522 121.047 120.500 0.041 0.000 2.092 318 R HA -0.053 4.287 4.340 0.000 0.000 0.231 318 R C 2.305 178.600 176.300 -0.009 0.000 1.119 318 R CA 1.010 57.119 56.100 0.016 0.000 0.970 318 R CB -0.422 29.889 30.300 0.019 0.000 0.864 318 R HN 0.321 nan 8.270 nan 0.000 0.440 319 L N -0.039 121.185 121.223 0.001 0.000 2.270 319 L HA 0.064 4.404 4.340 0.000 0.000 0.210 319 L C 2.710 179.568 176.870 -0.021 0.000 1.104 319 L CA 0.548 55.376 54.840 -0.021 0.000 0.804 319 L CB -0.415 41.637 42.059 -0.012 0.000 0.937 319 L HN 0.110 nan 8.230 nan 0.000 0.450 320 R N 0.897 121.405 120.500 0.013 0.000 2.120 320 R HA -0.133 4.207 4.340 0.000 0.000 0.234 320 R C 1.893 178.159 176.300 -0.056 0.000 1.123 320 R CA 1.625 57.727 56.100 0.005 0.000 0.975 320 R CB 0.025 30.346 30.300 0.036 0.000 0.866 320 R HN 0.391 nan 8.270 nan 0.000 0.446 321 S N -0.638 115.010 115.700 -0.085 0.000 2.622 321 S HA 0.233 4.703 4.470 0.000 0.000 0.236 321 S C 0.517 174.922 174.600 -0.326 0.000 0.956 321 S CA -0.544 57.559 58.200 -0.162 0.000 0.971 321 S CB 0.091 63.239 63.200 -0.087 0.000 0.782 321 S HN 0.112 nan 8.310 nan 0.000 0.468 322 M N 1.825 121.256 119.600 -0.282 0.000 2.342 322 M HA 0.362 4.842 4.480 0.000 0.000 0.332 322 M C -0.738 175.335 176.300 -0.379 0.000 1.166 322 M CA -0.287 54.827 55.300 -0.310 0.000 1.086 322 M CB 0.881 33.364 32.600 -0.194 0.000 1.541 322 M HN 0.275 nan 8.290 nan 0.000 0.462 323 H N 0.383 119.453 119.070 -0.001 0.000 2.581 323 H HA 0.444 5.000 4.556 0.000 0.000 0.308 323 H C -0.954 174.276 175.328 -0.164 0.000 1.040 323 H CA -0.613 55.393 56.048 -0.070 0.000 1.231 323 H CB 1.060 30.897 29.762 0.125 0.000 1.396 323 H HN 0.290 nan 8.280 nan 0.000 0.467 324 V N 4.968 124.722 119.914 -0.265 0.000 2.481 324 V HA 0.295 4.415 4.120 0.000 0.000 0.286 324 V C -0.592 175.185 176.094 -0.529 0.000 1.042 324 V CA -0.390 61.784 62.300 -0.211 0.000 0.928 324 V CB 0.562 32.340 31.823 -0.075 0.000 0.986 324 V HN 0.575 nan 8.190 nan 0.000 0.462 325 F N 4.520 124.526 119.950 0.093 0.000 2.547 325 F HA 0.583 5.110 4.527 -0.000 0.000 0.316 325 F C -0.235 175.603 175.800 0.063 0.000 1.121 325 F CA -0.866 57.177 58.000 0.072 0.000 0.911 325 F CB 1.633 40.673 39.000 0.067 0.000 1.179 325 F HN 0.141 nan 8.300 nan 0.000 0.443 326 I N 4.324 125.010 120.570 0.193 0.000 2.353 326 I HA 0.313 4.483 4.170 0.000 0.000 0.293 326 I C -0.657 175.499 176.117 0.065 0.000 0.992 326 I CA -0.760 60.611 61.300 0.118 0.000 1.268 326 I CB 1.328 39.376 38.000 0.079 0.000 1.387 326 I HN 0.397 nan 8.210 nan 0.000 0.478 327 L N 6.548 127.771 121.223 0.001 0.000 2.319 327 L HA 0.429 4.769 4.340 0.000 0.000 0.281 327 L C -0.361 176.358 176.870 -0.253 0.000 1.005 327 L CA -0.301 54.437 54.840 -0.170 0.000 0.828 327 L CB 1.090 42.960 42.059 -0.316 0.000 1.227 327 L HN 0.415 nan 8.230 nan 0.000 0.415 328 D N 3.277 123.567 120.400 -0.183 0.000 2.358 328 D HA 0.009 4.649 4.640 0.000 0.000 0.258 328 D C 0.279 176.454 176.300 -0.208 0.000 1.223 328 D CA 0.522 54.454 54.000 -0.113 0.000 0.886 328 D CB 0.485 41.253 40.800 -0.053 0.000 1.120 328 D HN 0.541 nan 8.370 nan 0.000 0.482 329 Y N 1.201 121.489 120.300 -0.020 0.000 2.523 329 Y HA 0.014 4.565 4.550 0.000 0.000 0.279 329 Y C 1.311 177.193 175.900 -0.031 0.000 1.139 329 Y CA -0.104 57.974 58.100 -0.035 0.000 1.296 329 Y CB 0.428 38.846 38.460 -0.071 0.000 1.045 329 Y HN 0.346 nan 8.280 nan 0.000 0.538 330 D N 1.844 122.302 120.400 0.097 0.000 2.941 330 D HA 0.002 4.643 4.640 0.000 0.000 0.236 330 D C -0.095 176.224 176.300 0.033 0.000 1.147 330 D CA 0.295 54.331 54.000 0.060 0.000 0.975 330 D CB -0.547 40.281 40.800 0.047 0.000 1.162 330 D HN 0.558 nan 8.370 nan 0.000 0.444 331 Q N -1.987 117.833 119.800 0.034 0.000 2.832 331 Q HA 0.344 4.684 4.340 0.000 0.000 0.331 331 Q C -0.837 175.177 176.000 0.022 0.000 0.833 331 Q CA -1.050 54.762 55.803 0.015 0.000 0.794 331 Q CB 0.165 28.899 28.738 -0.006 0.000 1.387 331 Q HN 0.052 nan 8.270 nan 0.000 0.508 332 S N -0.861 114.846 115.700 0.010 0.000 2.601 332 S HA 0.335 4.805 4.470 0.000 0.000 0.271 332 S C -2.063 172.544 174.600 0.012 0.000 1.305 332 S CA -0.840 57.368 58.200 0.012 0.000 1.022 332 S CB 1.112 64.315 63.200 0.004 0.000 0.940 332 S HN 0.489 nan 8.310 nan 0.000 0.525 333 P HA -0.104 nan 4.420 nan 0.000 0.217 333 P C 1.491 178.790 177.300 -0.003 0.000 1.148 333 P CA 1.900 65.010 63.100 0.016 0.000 0.828 333 P CB -0.148 31.559 31.700 0.013 0.000 0.783 334 A N -0.384 122.432 122.820 -0.008 0.000 1.873 334 A HA -0.050 4.270 4.320 0.000 0.000 0.215 334 A C 2.484 180.055 177.584 -0.022 0.000 1.186 334 A CA 2.020 54.048 52.037 -0.016 0.000 0.616 334 A CB -1.813 17.179 19.000 -0.013 0.000 0.823 334 A HN 0.267 nan 8.150 nan 0.000 0.442 335 G N -0.908 107.879 108.800 -0.021 0.000 2.421 335 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 335 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 335 G C 1.619 176.490 174.900 -0.050 0.000 1.171 335 G CA 1.274 46.356 45.100 -0.030 0.000 0.775 335 G HN 0.507 nan 8.290 nan 0.000 0.543 336 C N -0.067 119.201 119.300 -0.052 0.000 2.398 336 C HA -0.006 4.454 4.460 0.000 0.000 0.276 336 C C 2.861 177.796 174.990 -0.092 0.000 1.222 336 C CA 0.962 59.919 59.018 -0.102 0.000 1.746 336 C CB -0.726 26.987 27.740 -0.045 0.000 2.039 336 C HN 0.434 nan 8.230 nan 0.000 0.470 337 R N 0.890 121.360 120.500 -0.050 0.000 2.075 337 R HA -0.108 4.232 4.340 0.000 0.000 0.232 337 R C 1.662 177.930 176.300 -0.054 0.000 1.126 337 R CA 1.707 57.778 56.100 -0.048 0.000 0.963 337 R CB -0.722 29.555 30.300 -0.039 0.000 0.858 337 R HN 0.549 nan 8.270 nan 0.000 0.435 338 D N 0.324 120.695 120.400 -0.049 0.000 2.117 338 D HA -0.113 4.527 4.640 0.000 0.000 0.197 338 D C 1.752 178.019 176.300 -0.054 0.000 0.987 338 D CA 1.410 55.383 54.000 -0.046 0.000 0.829 338 D CB -0.230 40.548 40.800 -0.037 0.000 0.961 338 D HN 0.276 nan 8.370 nan 0.000 0.460 339 A N 1.286 124.065 122.820 -0.068 0.000 1.883 339 A HA -0.184 4.136 4.320 0.000 0.000 0.217 339 A C 2.168 179.703 177.584 -0.081 0.000 1.186 339 A CA 1.295 53.284 52.037 -0.079 0.000 0.624 339 A CB -0.815 18.116 19.000 -0.115 0.000 0.822 339 A HN 0.263 nan 8.150 nan 0.000 0.444 340 L N -0.208 120.960 121.223 -0.091 0.000 2.079 340 L HA -0.112 4.228 4.340 0.000 0.000 0.210 340 L C 2.154 178.979 176.870 -0.076 0.000 1.081 340 L CA 1.698 56.490 54.840 -0.079 0.000 0.752 340 L CB -0.636 41.385 42.059 -0.063 0.000 0.896 340 L HN 0.408 nan 8.230 nan 0.000 0.433 341 L N -0.972 120.211 121.223 -0.067 0.000 2.201 341 L HA -0.145 4.195 4.340 0.000 0.000 0.212 341 L C 2.640 179.470 176.870 -0.066 0.000 1.105 341 L CA 0.639 55.440 54.840 -0.065 0.000 0.775 341 L CB -0.526 41.501 42.059 -0.053 0.000 0.913 341 L HN 0.383 nan 8.230 nan 0.000 0.440 342 Q N 0.016 119.781 119.800 -0.059 0.000 2.083 342 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 342 Q C 2.355 178.319 176.000 -0.060 0.000 0.969 342 Q CA 1.189 56.964 55.803 -0.048 0.000 0.838 342 Q CB -0.279 28.439 28.738 -0.033 0.000 0.900 342 Q HN 0.517 nan 8.270 nan 0.000 0.436 343 L N 0.449 121.626 121.223 -0.076 0.000 2.261 343 L HA -0.158 4.182 4.340 0.000 0.000 0.216 343 L C 2.374 179.091 176.870 -0.254 0.000 1.114 343 L CA 1.017 55.786 54.840 -0.118 0.000 0.777 343 L CB -0.637 41.352 42.059 -0.116 0.000 0.910 343 L HN 0.195 nan 8.230 nan 0.000 0.440 344 T N -0.765 113.668 114.554 -0.202 0.000 2.849 344 T HA -0.165 4.185 4.350 0.000 0.000 0.270 344 T C 2.013 176.613 174.700 -0.166 0.000 1.066 344 T CA 1.614 63.590 62.100 -0.207 0.000 1.130 344 T CB -0.054 68.736 68.868 -0.130 0.000 0.864 344 T HN 0.432 nan 8.240 nan 0.000 0.481 345 S N 0.344 115.978 115.700 -0.110 0.000 2.399 345 S HA -0.018 4.452 4.470 0.000 0.000 0.231 345 S C 2.019 176.594 174.600 -0.042 0.000 1.022 345 S CA 1.033 59.196 58.200 -0.062 0.000 0.983 345 S CB -0.295 62.886 63.200 -0.032 0.000 0.803 345 S HN 0.606 nan 8.310 nan 0.000 0.480 346 G N 0.469 109.247 108.800 -0.037 0.000 3.337 346 G HA2 0.361 4.321 3.960 0.000 0.000 0.246 346 G HA3 0.361 4.321 3.960 0.000 0.000 0.246 346 G C 0.174 175.118 174.900 0.074 0.000 1.131 346 G CA -0.415 44.727 45.100 0.070 0.000 0.773 346 G HN 0.302 nan 8.290 nan 0.000 0.544 347 M N 1.171 120.683 119.600 -0.146 0.000 2.250 347 M HA 0.267 4.747 4.480 0.000 0.000 0.344 347 M C -0.279 175.994 176.300 -0.044 0.000 1.150 347 M CA -0.275 54.937 55.300 -0.147 0.000 1.147 347 M CB 2.042 34.459 32.600 -0.305 0.000 1.498 347 M HN -0.242 nan 8.290 nan 0.000 0.461 348 V N 3.046 122.945 119.914 -0.025 0.000 2.498 348 V HA 0.196 4.316 4.120 0.000 0.000 0.279 348 V C 0.074 176.180 176.094 0.020 0.000 1.048 348 V CA -0.595 61.679 62.300 -0.043 0.000 0.967 348 V CB 1.000 32.736 31.823 -0.145 0.000 0.988 348 V HN 0.808 nan 8.190 nan 0.000 0.473 349 Q N 1.988 121.788 119.800 0.000 0.000 2.204 349 Q HA 0.716 5.056 4.340 0.000 0.000 0.254 349 Q C -0.029 175.971 176.000 0.000 0.000 0.981 349 Q CA -0.571 55.227 55.803 -0.009 0.000 0.897 349 Q CB 2.189 30.892 28.738 -0.059 0.000 1.273 349 Q HN 0.966 nan 8.270 nan 0.000 0.464 350 T N -2.387 112.161 114.554 -0.010 0.000 2.883 350 T HA 0.476 4.826 4.350 0.000 0.000 0.296 350 T C -0.920 173.751 174.700 -0.049 0.000 1.117 350 T CA -0.862 61.255 62.100 0.028 0.000 1.006 350 T CB 1.011 69.948 68.868 0.114 0.000 1.191 350 T HN 0.520 nan 8.240 nan 0.000 0.508 351 H N -0.387 118.718 119.070 0.058 0.000 2.488 351 H HA 0.609 5.165 4.556 0.000 0.000 0.347 351 H C 0.630 175.997 175.328 0.064 0.000 1.174 351 H CA -0.198 55.881 56.048 0.052 0.000 1.307 351 H CB 1.195 30.983 29.762 0.043 0.000 1.517 351 H HN 0.732 nan 8.280 nan 0.000 0.554 352 V N -0.472 119.553 119.914 0.184 0.000 2.997 352 V HA 0.202 4.322 4.120 0.000 0.000 0.311 352 V C 1.213 177.387 176.094 0.134 0.000 1.066 352 V CA -0.561 61.831 62.300 0.153 0.000 1.039 352 V CB 1.562 33.469 31.823 0.140 0.000 1.081 352 V HN 0.881 nan 8.190 nan 0.000 0.467 353 T N 0.976 115.594 114.554 0.107 0.000 3.014 353 T HA 0.105 4.455 4.350 0.000 0.000 0.263 353 T C 0.738 175.458 174.700 0.034 0.000 1.078 353 T CA 1.309 63.439 62.100 0.051 0.000 1.135 353 T CB -0.373 68.497 68.868 0.003 0.000 0.895 353 T HN 1.184 nan 8.240 nan 0.000 0.480 354 T N -1.990 112.599 114.554 0.058 0.000 2.887 354 T HA 0.550 4.900 4.350 0.000 0.000 0.292 354 T C -2.450 172.292 174.700 0.070 0.000 1.087 354 T CA -1.524 60.605 62.100 0.049 0.000 1.009 354 T CB 1.565 70.455 68.868 0.036 0.000 1.203 354 T HN -0.298 nan 8.240 nan 0.000 0.518 355 P HA 0.153 nan 4.420 nan 0.000 0.217 355 P C 1.532 178.866 177.300 0.056 0.000 1.151 355 P CA 0.754 63.885 63.100 0.050 0.000 0.828 355 P CB -0.238 31.484 31.700 0.036 0.000 0.788 356 G N -1.028 107.810 108.800 0.064 0.000 3.026 356 G HA2 -0.069 3.891 3.960 0.000 0.000 0.208 356 G HA3 -0.069 3.891 3.960 0.000 0.000 0.208 356 G C 1.394 176.357 174.900 0.106 0.000 1.169 356 G CA 0.091 45.233 45.100 0.069 0.000 0.788 356 G HN 0.130 nan 8.290 nan 0.000 0.533 357 S N 0.564 116.353 115.700 0.148 0.000 2.356 357 S HA -0.081 4.389 4.470 0.000 0.000 0.223 357 S C 2.349 176.983 174.600 0.056 0.000 1.032 357 S CA 0.432 58.772 58.200 0.233 0.000 1.005 357 S CB -0.108 63.272 63.200 0.299 0.000 0.867 357 S HN 0.266 nan 8.310 nan 0.000 0.449 358 I N 1.998 122.593 120.570 0.041 0.000 2.118 358 I HA -0.136 4.034 4.170 0.000 0.000 0.241 358 I C -0.742 175.359 176.117 -0.026 0.000 1.070 358 I CA 1.670 62.970 61.300 -0.001 0.000 1.327 358 I CB -2.654 35.349 38.000 0.006 0.000 1.034 358 I HN 0.195 nan 8.210 nan 0.000 0.405 359 P HA -0.091 nan 4.420 nan 0.000 0.216 359 P C 1.783 179.061 177.300 -0.035 0.000 1.153 359 P CA 1.680 64.769 63.100 -0.018 0.000 0.848 359 P CB -0.091 31.609 31.700 0.000 0.000 0.787 360 T N -0.625 113.905 114.554 -0.040 0.000 2.746 360 T HA -0.085 4.265 4.350 0.000 0.000 0.267 360 T C 1.768 176.374 174.700 -0.157 0.000 1.039 360 T CA 1.024 63.079 62.100 -0.074 0.000 1.142 360 T CB -0.827 68.012 68.868 -0.047 0.000 0.866 360 T HN 0.076 nan 8.240 nan 0.000 0.444 361 I N 0.379 120.821 120.570 -0.212 0.000 2.394 361 I HA -0.154 4.016 4.170 0.000 0.000 0.251 361 I C 2.637 178.679 176.117 -0.124 0.000 1.136 361 I CA 0.581 61.762 61.300 -0.199 0.000 1.425 361 I CB -0.314 37.584 38.000 -0.169 0.000 1.079 361 I HN 0.339 nan 8.210 nan 0.000 0.425 362 C N 0.899 120.141 119.300 -0.097 0.000 2.453 362 C HA -0.167 4.293 4.460 0.000 0.000 0.277 362 C C 2.433 177.381 174.990 -0.069 0.000 1.262 362 C CA 1.124 60.092 59.018 -0.083 0.000 1.718 362 C CB -0.909 26.794 27.740 -0.061 0.000 2.031 362 C HN 0.511 nan 8.230 nan 0.000 0.480 363 D N 0.518 120.886 120.400 -0.054 0.000 2.123 363 D HA -0.129 4.511 4.640 0.000 0.000 0.196 363 D C 1.851 178.134 176.300 -0.027 0.000 0.992 363 D CA 0.933 54.912 54.000 -0.034 0.000 0.833 363 D CB -0.671 40.115 40.800 -0.023 0.000 0.954 363 D HN 0.388 nan 8.370 nan 0.000 0.455 364 L N 0.859 122.060 121.223 -0.037 0.000 1.989 364 L HA -0.156 4.184 4.340 0.000 0.000 0.211 364 L C 2.084 178.955 176.870 0.002 0.000 1.071 364 L CA 2.253 57.087 54.840 -0.009 0.000 0.749 364 L CB -0.887 41.157 42.059 -0.026 0.000 0.890 364 L HN 0.007 nan 8.230 nan 0.000 0.431 365 A N -0.272 122.507 122.820 -0.067 0.000 1.883 365 A HA -0.222 4.098 4.320 0.000 0.000 0.217 365 A C 2.409 179.952 177.584 -0.070 0.000 1.186 365 A CA 1.981 53.938 52.037 -0.134 0.000 0.624 365 A CB -0.610 18.247 19.000 -0.237 0.000 0.822 365 A HN 0.569 nan 8.150 nan 0.000 0.444 366 R N -1.073 119.397 120.500 -0.050 0.000 2.092 366 R HA -0.061 4.279 4.340 0.000 0.000 0.231 366 R C 2.167 178.473 176.300 0.009 0.000 1.119 366 R CA 1.678 57.764 56.100 -0.024 0.000 0.970 366 R CB -0.661 29.623 30.300 -0.027 0.000 0.864 366 R HN 0.526 nan 8.270 nan 0.000 0.440 367 T N 1.004 115.570 114.554 0.020 0.000 2.812 367 T HA -0.114 4.236 4.350 0.000 0.000 0.264 367 T C 1.386 176.115 174.700 0.049 0.000 1.042 367 T CA 1.026 63.140 62.100 0.023 0.000 1.140 367 T CB -0.260 68.617 68.868 0.015 0.000 0.870 367 T HN 0.214 nan 8.240 nan 0.000 0.445 368 F N 2.153 122.049 119.950 -0.091 0.000 2.075 368 F HA -0.063 4.464 4.527 0.000 0.000 0.297 368 F C 2.525 178.247 175.800 -0.130 0.000 1.113 368 F CA 1.218 59.148 58.000 -0.116 0.000 1.218 368 F CB -0.401 38.518 39.000 -0.134 0.000 0.984 368 F HN 0.148 nan 8.300 nan 0.000 0.472 369 A N 0.959 123.947 122.820 0.280 0.000 1.873 369 A HA -0.289 4.031 4.320 0.000 0.000 0.218 369 A C 2.302 179.908 177.584 0.037 0.000 1.193 369 A CA 2.074 54.191 52.037 0.133 0.000 0.629 369 A CB -1.072 17.944 19.000 0.027 0.000 0.826 369 A HN 0.555 nan 8.150 nan 0.000 0.447 370 R N -0.311 120.198 120.500 0.014 0.000 2.091 370 R HA -0.188 4.152 4.340 0.000 0.000 0.238 370 R C 2.163 178.440 176.300 -0.039 0.000 1.136 370 R CA 2.000 58.093 56.100 -0.010 0.000 0.959 370 R CB -0.275 30.020 30.300 -0.009 0.000 0.856 370 R HN 0.722 nan 8.270 nan 0.000 0.437 371 E N -0.490 119.668 120.200 -0.071 0.000 2.102 371 E HA -0.073 4.277 4.350 0.000 0.000 0.190 371 E C 1.606 178.110 176.600 -0.160 0.000 0.971 371 E CA 0.825 57.160 56.400 -0.110 0.000 0.821 371 E CB 0.200 29.825 29.700 -0.126 0.000 0.777 371 E HN 0.388 nan 8.360 nan 0.000 0.460 372 M N -0.116 119.331 119.600 -0.256 0.000 2.331 372 M HA 0.239 4.719 4.480 0.000 0.000 0.266 372 M C 0.761 176.936 176.300 -0.208 0.000 1.055 372 M CA -0.027 55.089 55.300 -0.308 0.000 1.048 372 M CB 1.628 33.859 32.600 -0.615 0.000 1.460 372 M HN -0.019 nan 8.290 nan 0.000 0.519 373 G N 0.469 109.209 108.800 -0.100 0.000 2.380 373 G HA2 0.125 4.085 3.960 0.000 0.000 0.262 373 G HA3 0.125 4.085 3.960 0.000 0.000 0.262 373 G C 0.344 175.221 174.900 -0.038 0.000 1.243 373 G CA -0.255 44.822 45.100 -0.039 0.000 0.865 373 G HN 0.307 nan 8.290 nan 0.000 0.513 374 E N 0.678 120.861 120.200 -0.030 0.000 2.318 374 E HA 0.312 4.663 4.350 0.000 0.000 0.193 374 E C 1.029 177.636 176.600 0.012 0.000 0.998 374 E CA 0.827 57.219 56.400 -0.012 0.000 0.859 374 E CB 0.421 30.118 29.700 -0.005 0.000 0.812 374 E HN 0.631 nan 8.360 nan 0.000 0.492 375 A N 0.000 122.838 122.820 0.030 0.000 2.254 375 A HA 0.000 4.320 4.320 0.000 0.000 0.244 375 A CA 0.000 nan 52.037 nan 0.000 0.836 375 A CB 0.000 19.000 19.000 0.000 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486