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 2quk_1_A DATA FIRST_RESID 96 DATA SEQUENCE KGIDYDKLIV RFGSSKIDKE LINRIERATG QRPHHFLRRG IFFSHRDMNQ DATA SEQUENCE VLDAYENKKP FYLYTGRGPS SEAMHVGHLI PFIFTKWLQD VFNVPLVIQM DATA SEQUENCE TDDEKYLWKD LTLDQAYSYA VENAKDIIAC GFDINKTFIF SDLDYMGMSS DATA SEQUENCE GFYKNVVKIQ KHVTFNQVKG IFGFTDSDCI GKISFPAIQA APSFSNSFPQ DATA SEQUENCE IFRDRTDIQC LIPCAIDQDP YFRMTRDVAP RIGYPKPALL HSTFFPALQG DATA SEQUENCE AQTKMSASDP NSSIFLTDTA KQIKTKVNKH AFSGGRDTIE EHRQFGGNCD DATA SEQUENCE VDVSFMYLTF FLEDDDKLEQ IRKDYTSGAM LTGELKKALI EVLQPLIAEH DATA SEQUENCE QARRKEVTDE IVKEFMTPRK LSFD 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 96 K HA 0.000 nan 4.320 nan 0.000 0.191 96 K C 0.000 176.536 176.600 -0.107 0.000 0.988 96 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 96 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 97 G N 2.338 111.063 108.800 -0.125 0.000 3.343 97 G HA2 0.164 4.124 3.960 -0.000 0.000 0.264 97 G HA3 0.164 4.124 3.960 -0.000 0.000 0.264 97 G C 0.709 175.484 174.900 -0.208 0.000 0.884 97 G CA -0.217 44.796 45.100 -0.145 0.000 1.916 97 G HN 0.246 nan 8.290 nan 0.000 0.618 98 I N -0.911 119.515 120.570 -0.240 0.000 3.790 98 I HA 0.177 4.347 4.170 -0.000 0.000 0.305 98 I C -0.093 175.676 176.117 -0.580 0.000 1.253 98 I CA 0.046 61.111 61.300 -0.392 0.000 1.355 98 I CB -0.027 37.807 38.000 -0.277 0.000 1.137 98 I HN 0.067 nan 8.210 nan 0.000 0.435 99 D N 2.176 122.379 120.400 -0.328 0.000 3.659 99 D HA -0.231 4.409 4.640 -0.000 0.000 0.218 99 D C 0.336 176.481 176.300 -0.260 0.000 1.220 99 D CA 0.770 54.628 54.000 -0.237 0.000 0.803 99 D CB 0.205 40.929 40.800 -0.126 0.000 1.180 99 D HN 0.337 nan 8.370 nan 0.000 0.610 100 Y N 1.521 121.770 120.300 -0.085 0.000 2.509 100 Y HA 0.037 4.587 4.550 -0.000 0.000 0.270 100 Y C 1.888 177.840 175.900 0.088 0.000 1.103 100 Y CA -0.072 57.984 58.100 -0.073 0.000 1.278 100 Y CB 0.413 38.620 38.460 -0.422 0.000 1.087 100 Y HN 0.301 nan 8.280 nan 0.000 0.542 101 D N -0.346 120.160 120.400 0.177 0.000 2.213 101 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 101 D C 1.891 178.241 176.300 0.085 0.000 0.961 101 D CA 0.911 55.004 54.000 0.154 0.000 0.853 101 D CB 0.065 40.925 40.800 0.100 0.000 0.967 101 D HN 0.085 nan 8.370 nan 0.000 0.496 102 K N 0.204 120.626 120.400 0.037 0.000 2.432 102 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 102 K C 1.453 178.037 176.600 -0.027 0.000 1.038 102 K CA 0.121 56.410 56.287 0.003 0.000 0.986 102 K CB 0.242 32.730 32.500 -0.019 0.000 0.782 102 K HN 0.071 nan 8.250 nan 0.000 0.485 103 L N 1.198 122.406 121.223 -0.026 0.000 2.127 103 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 103 L C 1.852 178.595 176.870 -0.212 0.000 1.080 103 L CA 1.221 55.963 54.840 -0.162 0.000 0.768 103 L CB -0.528 41.498 42.059 -0.055 0.000 0.924 103 L HN 0.157 nan 8.230 nan 0.000 0.444 104 I N -1.291 119.270 120.570 -0.014 0.000 2.163 104 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 104 I C 2.510 178.640 176.117 0.023 0.000 1.085 104 I CA 0.928 62.226 61.300 -0.003 0.000 1.347 104 I CB -0.250 37.789 38.000 0.065 0.000 1.044 104 I HN 0.005 nan 8.210 nan 0.000 0.408 105 V N 1.887 121.820 119.914 0.031 0.000 2.252 105 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 105 V C 2.708 178.849 176.094 0.077 0.000 1.056 105 V CA 2.597 64.927 62.300 0.050 0.000 1.022 105 V CB -0.765 31.082 31.823 0.039 0.000 0.641 105 V HN 0.548 nan 8.190 nan 0.000 0.445 106 R N -1.105 119.437 120.500 0.071 0.000 2.189 106 R HA -0.123 4.217 4.340 -0.000 0.000 0.223 106 R C 1.857 178.387 176.300 0.383 0.000 1.092 106 R CA 1.757 57.957 56.100 0.167 0.000 0.989 106 R CB -0.396 29.991 30.300 0.144 0.000 0.876 106 R HN 0.423 nan 8.270 nan 0.000 0.457 107 F N 0.653 120.614 119.950 0.017 0.000 2.746 107 F HA 0.368 4.895 4.527 -0.000 0.000 0.297 107 F C 1.553 177.360 175.800 0.012 0.000 1.113 107 F CA -0.051 57.952 58.000 0.005 0.000 1.367 107 F CB 0.136 39.118 39.000 -0.029 0.000 1.111 107 F HN 0.345 nan 8.300 nan 0.000 0.590 108 G N 0.982 109.904 108.800 0.204 0.000 2.198 108 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 108 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 108 G C 0.546 175.507 174.900 0.100 0.000 1.025 108 G CA 0.517 45.688 45.100 0.119 0.000 0.769 108 G HN 0.554 nan 8.290 nan 0.000 0.507 109 S N -1.149 114.624 115.700 0.121 0.000 2.666 109 S HA 0.849 5.319 4.470 -0.000 0.000 0.279 109 S C 0.324 174.957 174.600 0.055 0.000 1.149 109 S CA 0.271 58.528 58.200 0.095 0.000 1.020 109 S CB 1.793 65.103 63.200 0.183 0.000 1.127 109 S HN 0.889 nan 8.310 nan 0.000 0.537 110 S N 0.141 115.866 115.700 0.041 0.000 2.482 110 S HA 0.488 4.957 4.470 -0.000 0.000 0.303 110 S C -0.574 174.126 174.600 0.167 0.000 1.091 110 S CA -0.897 57.369 58.200 0.111 0.000 1.057 110 S CB 1.305 64.580 63.200 0.126 0.000 1.031 110 S HN 0.742 nan 8.310 nan 0.000 0.485 111 K N 1.963 122.427 120.400 0.106 0.000 2.258 111 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 111 K C -0.775 175.830 176.600 0.009 0.000 1.007 111 K CA -0.260 56.063 56.287 0.060 0.000 0.941 111 K CB 0.331 32.879 32.500 0.081 0.000 0.966 111 K HN 0.565 nan 8.250 nan 0.000 0.480 112 I N 4.114 124.665 120.570 -0.032 0.000 2.342 112 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 112 I C -0.227 175.868 176.117 -0.036 0.000 1.010 112 I CA -0.607 60.622 61.300 -0.118 0.000 1.308 112 I CB 1.224 39.179 38.000 -0.075 0.000 1.400 112 I HN 0.768 nan 8.210 nan 0.000 0.488 113 D N 4.654 125.023 120.400 -0.051 0.000 2.621 113 D HA 0.434 5.074 4.640 -0.000 0.000 0.255 113 D C 0.897 177.192 176.300 -0.007 0.000 1.122 113 D CA -0.682 53.311 54.000 -0.011 0.000 1.096 113 D CB 0.650 41.450 40.800 0.001 0.000 1.282 113 D HN 0.287 nan 8.370 nan 0.000 0.619 114 K N -0.127 120.277 120.400 0.006 0.000 2.057 114 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 114 K C 1.842 178.449 176.600 0.013 0.000 1.049 114 K CA 2.227 58.521 56.287 0.011 0.000 0.931 114 K CB -1.361 31.147 32.500 0.014 0.000 0.714 114 K HN 0.697 nan 8.250 nan 0.000 0.440 115 E N -0.184 120.022 120.200 0.010 0.000 2.035 115 E HA -0.244 4.106 4.350 -0.000 0.000 0.204 115 E C 2.073 178.680 176.600 0.011 0.000 1.025 115 E CA 1.734 58.142 56.400 0.013 0.000 0.835 115 E CB -0.199 29.509 29.700 0.012 0.000 0.764 115 E HN 0.340 nan 8.360 nan 0.000 0.457 116 L N 1.233 122.450 121.223 -0.011 0.000 2.013 116 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 116 L C 2.207 179.086 176.870 0.015 0.000 1.073 116 L CA 1.760 56.585 54.840 -0.025 0.000 0.753 116 L CB -0.638 41.349 42.059 -0.120 0.000 0.890 116 L HN 0.339 nan 8.230 nan 0.000 0.432 117 I N -0.287 120.296 120.570 0.023 0.000 2.226 117 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 117 I C 2.026 178.185 176.117 0.070 0.000 1.100 117 I CA 1.244 62.581 61.300 0.061 0.000 1.374 117 I CB -0.705 37.324 38.000 0.048 0.000 1.057 117 I HN 0.376 nan 8.210 nan 0.000 0.413 118 N N 1.081 119.811 118.700 0.050 0.000 2.188 118 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 118 N C 1.926 177.471 175.510 0.057 0.000 1.018 118 N CA 1.039 54.119 53.050 0.050 0.000 0.858 118 N CB -0.425 38.085 38.487 0.037 0.000 0.989 118 N HN 0.371 nan 8.380 nan 0.000 0.426 119 R N 1.085 121.619 120.500 0.056 0.000 2.096 119 R HA 0.063 4.403 4.340 -0.000 0.000 0.235 119 R C 2.094 178.450 176.300 0.094 0.000 1.127 119 R CA 0.884 57.024 56.100 0.067 0.000 0.968 119 R CB -0.148 30.186 30.300 0.056 0.000 0.861 119 R HN 0.156 nan 8.270 nan 0.000 0.440 120 I N 0.825 121.457 120.570 0.104 0.000 2.353 120 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 120 I C 2.376 178.532 176.117 0.066 0.000 1.119 120 I CA 1.542 62.924 61.300 0.137 0.000 1.417 120 I CB -0.426 37.689 38.000 0.191 0.000 1.078 120 I HN 0.402 nan 8.210 nan 0.000 0.421 121 E N 1.457 121.705 120.200 0.080 0.000 2.208 121 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 121 E C 2.330 178.949 176.600 0.033 0.000 0.988 121 E CA 0.721 57.157 56.400 0.060 0.000 0.828 121 E CB -0.105 29.643 29.700 0.081 0.000 0.763 121 E HN 0.361 nan 8.360 nan 0.000 0.478 122 R N 0.159 120.689 120.500 0.050 0.000 2.075 122 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 122 R C 2.418 178.759 176.300 0.068 0.000 1.114 122 R CA 1.091 57.222 56.100 0.052 0.000 0.972 122 R CB -0.260 30.075 30.300 0.058 0.000 0.869 122 R HN 0.287 nan 8.270 nan 0.000 0.437 123 A N 0.105 122.986 122.820 0.101 0.000 1.978 123 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 123 A C 1.992 179.661 177.584 0.141 0.000 1.170 123 A CA 2.157 54.309 52.037 0.193 0.000 0.636 123 A CB -0.521 18.662 19.000 0.305 0.000 0.810 123 A HN 0.560 nan 8.150 nan 0.000 0.448 124 T N -5.378 109.138 114.554 -0.063 0.000 3.015 124 T HA 0.412 4.762 4.350 -0.000 0.000 0.250 124 T C 1.479 176.119 174.700 -0.099 0.000 1.057 124 T CA 1.068 63.039 62.100 -0.216 0.000 1.066 124 T CB 0.103 68.635 68.868 -0.560 0.000 0.959 124 T HN 1.671 nan 8.240 nan 0.000 0.488 125 G N 0.776 109.554 108.800 -0.036 0.000 2.153 125 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 125 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 125 G C -0.195 174.698 174.900 -0.012 0.000 0.994 125 G CA 0.380 45.475 45.100 -0.008 0.000 0.698 125 G HN 0.772 nan 8.290 nan 0.000 0.521 126 Q N -1.092 118.694 119.800 -0.023 0.000 2.416 126 Q HA 0.708 5.048 4.340 -0.000 0.000 0.279 126 Q C 0.326 176.384 176.000 0.097 0.000 1.101 126 Q CA -0.960 54.858 55.803 0.025 0.000 0.830 126 Q CB 0.929 29.659 28.738 -0.014 0.000 1.402 126 Q HN 0.333 nan 8.270 nan 0.000 0.445 127 R N 1.726 122.307 120.500 0.134 0.000 2.340 127 R HA 0.355 4.695 4.340 -0.000 0.000 0.300 127 R C -2.157 174.281 176.300 0.231 0.000 1.069 127 R CA -1.524 54.655 56.100 0.131 0.000 0.984 127 R CB 0.335 30.682 30.300 0.078 0.000 1.003 127 R HN 0.452 nan 8.270 nan 0.000 0.459 128 P HA -0.112 nan 4.420 nan 0.000 0.267 128 P C -0.675 176.525 177.300 -0.165 0.000 1.201 128 P CA 0.260 63.447 63.100 0.145 0.000 0.775 128 P CB 0.352 32.096 31.700 0.073 0.000 0.854 129 H N 2.800 121.336 119.070 -0.890 0.000 2.679 129 H HA -0.002 4.554 4.556 -0.000 0.000 0.369 129 H C 1.661 176.629 175.328 -0.601 0.000 1.178 129 H CA 0.005 55.398 56.048 -1.092 0.000 1.419 129 H CB 0.807 29.514 29.762 -1.758 0.000 1.458 129 H HN 0.619 nan 8.280 nan 0.000 0.605 130 H N 3.166 121.730 119.070 -0.843 0.000 2.456 130 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 130 H C 1.628 176.799 175.328 -0.262 0.000 1.079 130 H CA 0.725 56.468 56.048 -0.509 0.000 1.322 130 H CB -0.414 29.020 29.762 -0.546 0.000 1.388 130 H HN 0.400 nan 8.280 nan 0.000 0.538 131 F N 1.233 120.888 119.950 -0.492 0.000 2.216 131 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 131 F C 2.600 178.211 175.800 -0.315 0.000 1.085 131 F CA 0.402 58.165 58.000 -0.395 0.000 1.326 131 F CB -0.698 38.001 39.000 -0.502 0.000 1.027 131 F HN 0.119 nan 8.300 nan 0.000 0.497 132 L N -0.946 120.206 121.223 -0.117 0.000 2.127 132 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 132 L C 2.571 179.417 176.870 -0.041 0.000 1.080 132 L CA 0.750 55.560 54.840 -0.051 0.000 0.768 132 L CB -0.389 41.662 42.059 -0.013 0.000 0.924 132 L HN -0.047 nan 8.230 nan 0.000 0.444 133 R N 0.143 120.601 120.500 -0.070 0.000 2.070 133 R HA -0.037 4.302 4.340 -0.000 0.000 0.233 133 R C 0.618 176.885 176.300 -0.055 0.000 1.137 133 R CA 0.805 56.874 56.100 -0.052 0.000 0.945 133 R CB -0.278 29.985 30.300 -0.061 0.000 0.845 133 R HN 0.320 nan 8.270 nan 0.000 0.430 134 R N 0.613 121.068 120.500 -0.074 0.000 2.490 134 R HA 0.162 4.502 4.340 -0.000 0.000 0.278 134 R C 0.628 176.853 176.300 -0.125 0.000 1.069 134 R CA 0.051 56.087 56.100 -0.107 0.000 1.080 134 R CB 0.440 30.653 30.300 -0.145 0.000 1.030 134 R HN 0.172 nan 8.270 nan 0.000 0.491 135 G N 2.775 111.486 108.800 -0.149 0.000 3.325 135 G HA2 0.017 3.977 3.960 -0.000 0.000 0.242 135 G HA3 0.017 3.977 3.960 -0.000 0.000 0.242 135 G C 0.931 175.651 174.900 -0.299 0.000 1.120 135 G CA -0.294 44.710 45.100 -0.161 0.000 1.778 135 G HN 0.436 nan 8.290 nan 0.000 0.610 136 I N -0.212 120.180 120.570 -0.298 0.000 2.193 136 I HA 0.115 4.285 4.170 -0.000 0.000 0.240 136 I C 0.569 176.430 176.117 -0.427 0.000 1.084 136 I CA 0.543 61.557 61.300 -0.476 0.000 1.365 136 I CB -0.688 36.979 38.000 -0.554 0.000 1.064 136 I HN 0.122 nan 8.210 nan 0.000 0.410 137 F N 1.684 121.483 119.950 -0.252 0.000 2.308 137 F HA 0.156 4.683 4.527 -0.000 0.000 0.370 137 F C 0.778 176.619 175.800 0.069 0.000 1.100 137 F CA -0.723 57.207 58.000 -0.116 0.000 1.108 137 F CB 0.654 39.446 39.000 -0.347 0.000 1.293 137 F HN -0.043 nan 8.300 nan 0.000 0.478 138 F N -0.900 118.987 119.950 -0.106 0.000 2.706 138 F HA 0.496 5.023 4.527 -0.000 0.000 0.308 138 F C 0.089 175.891 175.800 0.003 0.000 1.095 138 F CA -0.760 57.199 58.000 -0.069 0.000 1.244 138 F CB -0.618 38.301 39.000 -0.135 0.000 1.063 138 F HN 0.034 nan 8.300 nan 0.000 0.582 139 S N 0.925 116.298 115.700 -0.544 0.000 2.599 139 S HA 0.651 5.121 4.470 -0.000 0.000 0.294 139 S C -1.188 173.292 174.600 -0.201 0.000 1.094 139 S CA -0.421 57.569 58.200 -0.349 0.000 0.931 139 S CB 1.976 64.941 63.200 -0.393 0.000 1.093 139 S HN 0.608 nan 8.310 nan 0.000 0.488 140 H N 0.018 118.892 119.070 -0.326 0.000 2.942 140 H HA 0.628 5.184 4.556 -0.000 0.000 0.316 140 H C -1.579 173.591 175.328 -0.262 0.000 1.323 140 H CA -1.249 54.588 56.048 -0.352 0.000 1.144 140 H CB 1.058 30.708 29.762 -0.187 0.000 1.866 140 H HN 0.448 nan 8.280 nan 0.000 0.545 141 R N 1.090 121.303 120.500 -0.479 0.000 2.569 141 R HA 0.170 4.510 4.340 -0.000 0.000 0.293 141 R C -1.190 174.898 176.300 -0.352 0.000 1.186 141 R CA -0.347 55.498 56.100 -0.426 0.000 0.956 141 R CB 0.421 30.599 30.300 -0.204 0.000 1.196 141 R HN 0.866 nan 8.270 nan 0.000 0.444 142 D N 1.900 122.064 120.400 -0.392 0.000 2.835 142 D HA -0.203 4.437 4.640 -0.000 0.000 0.230 142 D C 0.935 177.171 176.300 -0.107 0.000 1.130 142 D CA 0.813 54.699 54.000 -0.189 0.000 0.738 142 D CB -0.742 39.982 40.800 -0.127 0.000 1.090 142 D HN 0.427 nan 8.370 nan 0.000 0.433 143 M N 0.174 119.808 119.600 0.057 0.000 2.319 143 M HA 0.013 4.493 4.480 -0.000 0.000 0.265 143 M C 1.536 177.826 176.300 -0.017 0.000 1.068 143 M CA 1.510 56.844 55.300 0.056 0.000 1.118 143 M CB -0.080 32.641 32.600 0.201 0.000 1.395 143 M HN 0.058 nan 8.290 nan 0.000 0.435 144 N N -0.027 118.705 118.700 0.054 0.000 2.142 144 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 144 N C 1.633 177.125 175.510 -0.030 0.000 1.023 144 N CA 1.383 54.443 53.050 0.017 0.000 0.852 144 N CB -0.238 38.281 38.487 0.053 0.000 0.998 144 N HN 0.596 nan 8.380 nan 0.000 0.424 145 Q N 0.415 120.188 119.800 -0.044 0.000 2.096 145 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 145 Q C 2.148 178.087 176.000 -0.102 0.000 0.982 145 Q CA 1.232 57.004 55.803 -0.053 0.000 0.850 145 Q CB -0.057 28.651 28.738 -0.050 0.000 0.901 145 Q HN 0.160 nan 8.270 nan 0.000 0.422 146 V N 1.010 120.800 119.914 -0.206 0.000 2.343 146 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 146 V C 2.174 178.043 176.094 -0.374 0.000 1.051 146 V CA 1.607 63.651 62.300 -0.426 0.000 1.036 146 V CB -0.512 30.884 31.823 -0.712 0.000 0.654 146 V HN 0.332 nan 8.190 nan 0.000 0.451 147 L N -0.455 120.634 121.223 -0.224 0.000 2.056 147 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 147 L C 2.408 179.306 176.870 0.046 0.000 1.078 147 L CA 1.383 56.190 54.840 -0.055 0.000 0.749 147 L CB -0.762 41.301 42.059 0.007 0.000 0.901 147 L HN 0.308 nan 8.230 nan 0.000 0.433 148 D N 0.510 120.917 120.400 0.013 0.000 2.137 148 D HA -0.262 4.378 4.640 -0.000 0.000 0.189 148 D C 2.205 178.537 176.300 0.053 0.000 0.998 148 D CA 1.840 55.860 54.000 0.033 0.000 0.839 148 D CB -0.302 40.508 40.800 0.017 0.000 0.962 148 D HN 0.322 nan 8.370 nan 0.000 0.446 149 A N 0.118 122.965 122.820 0.046 0.000 1.884 149 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 149 A C 2.317 179.984 177.584 0.138 0.000 1.197 149 A CA 1.976 54.064 52.037 0.084 0.000 0.637 149 A CB -1.373 17.684 19.000 0.095 0.000 0.827 149 A HN 0.378 nan 8.150 nan 0.000 0.450 150 Y N 0.682 121.031 120.300 0.081 0.000 2.165 150 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 150 Y C 2.336 178.311 175.900 0.125 0.000 1.155 150 Y CA 2.227 60.423 58.100 0.159 0.000 1.164 150 Y CB -0.314 38.277 38.460 0.219 0.000 0.978 150 Y HN 0.521 nan 8.280 nan 0.000 0.513 151 E N -0.383 119.897 120.200 0.133 0.000 2.110 151 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 151 E C 1.381 177.967 176.600 -0.022 0.000 0.988 151 E CA 1.175 57.609 56.400 0.057 0.000 0.804 151 E CB -0.186 29.570 29.700 0.093 0.000 0.745 151 E HN 0.547 nan 8.360 nan 0.000 0.458 152 N N -0.006 118.688 118.700 -0.010 0.000 2.449 152 N HA -0.055 4.685 4.740 -0.000 0.000 0.191 152 N C 0.525 176.004 175.510 -0.050 0.000 1.161 152 N CA 0.976 54.014 53.050 -0.019 0.000 0.863 152 N CB 0.690 39.180 38.487 0.006 0.000 0.980 152 N HN 0.115 nan 8.380 nan 0.000 0.458 153 K N 0.496 120.826 120.400 -0.117 0.000 3.446 153 K HA -0.232 4.088 4.320 -0.000 0.000 0.312 153 K C 0.095 176.650 176.600 -0.076 0.000 1.329 153 K CA 1.479 57.672 56.287 -0.157 0.000 0.935 153 K CB -2.628 29.805 32.500 -0.111 0.000 1.281 153 K HN 0.383 nan 8.250 nan 0.000 0.457 154 K N 1.774 122.165 120.400 -0.014 0.000 2.285 154 K HA 0.304 4.624 4.320 -0.000 0.000 0.286 154 K C -1.962 174.709 176.600 0.119 0.000 1.072 154 K CA -1.693 54.623 56.287 0.047 0.000 0.913 154 K CB 1.535 34.072 32.500 0.061 0.000 1.067 154 K HN 0.379 nan 8.250 nan 0.000 0.479 155 P HA 0.025 nan 4.420 nan 0.000 0.271 155 P C -0.751 176.654 177.300 0.176 0.000 1.244 155 P CA -0.090 63.088 63.100 0.131 0.000 0.793 155 P CB 0.415 32.195 31.700 0.132 0.000 0.984 156 F N -1.738 118.198 119.950 -0.024 0.000 2.745 156 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 156 F C -1.535 174.248 175.800 -0.029 0.000 1.155 156 F CA -1.376 56.614 58.000 -0.017 0.000 0.937 156 F CB 0.878 39.829 39.000 -0.082 0.000 1.361 156 F HN 0.451 nan 8.300 nan 0.000 0.472 157 Y N 0.065 120.362 120.300 -0.004 0.000 2.644 157 Y HA 0.868 5.418 4.550 -0.000 0.000 0.338 157 Y C -2.187 173.748 175.900 0.058 0.000 1.119 157 Y CA -2.375 55.643 58.100 -0.137 0.000 1.060 157 Y CB 1.254 39.712 38.460 -0.004 0.000 1.294 157 Y HN 0.751 nan 8.280 nan 0.000 0.472 158 L N 2.637 123.802 121.223 -0.096 0.000 2.342 158 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 158 L C -1.429 175.389 176.870 -0.087 0.000 1.008 158 L CA -1.105 53.639 54.840 -0.160 0.000 0.818 158 L CB 2.014 44.007 42.059 -0.111 0.000 1.296 158 L HN 0.763 nan 8.230 nan 0.000 0.427 159 Y N 1.144 121.301 120.300 -0.238 0.000 2.396 159 Y HA 0.708 5.258 4.550 -0.000 0.000 0.332 159 Y C -1.169 174.659 175.900 -0.119 0.000 1.034 159 Y CA -0.662 57.360 58.100 -0.131 0.000 1.057 159 Y CB 1.908 40.331 38.460 -0.061 0.000 1.220 159 Y HN 0.653 nan 8.280 nan 0.000 0.440 160 T N 2.942 117.073 114.554 -0.706 0.000 2.883 160 T HA 0.912 5.262 4.350 -0.000 0.000 0.296 160 T C -0.275 174.090 174.700 -0.559 0.000 1.117 160 T CA -0.542 61.093 62.100 -0.775 0.000 1.006 160 T CB 1.879 70.396 68.868 -0.584 0.000 1.191 160 T HN 1.012 nan 8.240 nan 0.000 0.508 161 G N -0.216 108.351 108.800 -0.389 0.000 2.949 161 G HA2 0.771 4.731 3.960 -0.000 0.000 0.285 161 G HA3 0.771 4.731 3.960 -0.000 0.000 0.285 161 G C -1.645 173.229 174.900 -0.042 0.000 1.395 161 G CA -1.022 43.994 45.100 -0.139 0.000 0.901 161 G HN 0.748 nan 8.290 nan 0.000 0.519 162 R N -1.113 119.400 120.500 0.022 0.000 2.536 162 R HA 0.545 4.885 4.340 -0.000 0.000 0.269 162 R C -0.390 175.918 176.300 0.013 0.000 1.113 162 R CA -0.094 56.036 56.100 0.051 0.000 0.948 162 R CB 1.264 31.634 30.300 0.117 0.000 1.237 162 R HN 0.968 nan 8.270 nan 0.000 0.441 163 G N 4.610 113.406 108.800 -0.007 0.000 2.663 163 G HA2 0.362 4.322 3.960 -0.000 0.000 0.320 163 G HA3 0.362 4.322 3.960 -0.000 0.000 0.320 163 G C -2.232 172.671 174.900 0.005 0.000 0.937 163 G CA -1.410 43.694 45.100 0.006 0.000 1.332 163 G HN 0.483 nan 8.290 nan 0.000 0.461 164 P HA 0.009 nan 4.420 nan 0.000 0.267 164 P C 0.299 177.673 177.300 0.123 0.000 1.175 164 P CA 0.588 63.734 63.100 0.078 0.000 0.763 164 P CB 0.795 32.583 31.700 0.146 0.000 0.795 165 S N 0.162 115.869 115.700 0.010 0.000 2.636 165 S HA 0.411 4.881 4.470 -0.000 0.000 0.268 165 S C 0.817 174.991 174.600 -0.709 0.000 1.159 165 S CA 0.097 58.199 58.200 -0.164 0.000 0.815 165 S CB 0.778 63.933 63.200 -0.076 0.000 1.130 165 S HN 0.337 nan 8.310 nan 0.000 0.471 166 S N 0.743 115.962 115.700 -0.802 0.000 2.441 166 S HA 0.209 4.679 4.470 -0.000 0.000 0.224 166 S C 0.565 174.949 174.600 -0.360 0.000 1.043 166 S CA 0.327 58.045 58.200 -0.803 0.000 0.948 166 S CB -0.480 62.363 63.200 -0.594 0.000 0.810 166 S HN 0.666 nan 8.310 nan 0.000 0.504 167 E N 1.216 121.283 120.200 -0.223 0.000 2.683 167 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 167 E C 1.707 178.200 176.600 -0.178 0.000 1.434 167 E CA 0.594 56.893 56.400 -0.168 0.000 1.137 167 E CB -0.255 29.395 29.700 -0.082 0.000 0.992 167 E HN 0.384 nan 8.360 nan 0.000 0.607 168 A N 0.041 122.709 122.820 -0.253 0.000 1.855 168 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 168 A C 1.105 178.733 177.584 0.073 0.000 1.191 168 A CA 1.598 53.526 52.037 -0.181 0.000 0.613 168 A CB -0.294 18.393 19.000 -0.522 0.000 0.829 168 A HN 0.652 nan 8.150 nan 0.000 0.442 169 M N -0.372 119.403 119.600 0.292 0.000 4.043 169 M HA -0.096 4.383 4.480 -0.000 0.000 0.157 169 M C -0.274 176.139 176.300 0.189 0.000 1.531 169 M CA 0.404 55.854 55.300 0.250 0.000 1.096 169 M CB -1.488 31.152 32.600 0.067 0.000 1.346 169 M HN 0.830 nan 8.290 nan 0.000 0.195 170 H N 3.418 122.494 119.070 0.011 0.000 2.584 170 H HA 0.678 5.234 4.556 -0.000 0.000 0.299 170 H C 1.161 176.287 175.328 -0.336 0.000 1.548 170 H CA -0.319 55.537 56.048 -0.319 0.000 1.544 170 H CB 0.070 29.410 29.762 -0.704 0.000 1.732 170 H HN 0.739 nan 8.280 nan 0.000 0.813 171 V N -2.376 117.447 119.914 -0.152 0.000 2.548 171 V HA -0.012 4.108 4.120 -0.000 0.000 0.249 171 V C 2.424 178.237 176.094 -0.469 0.000 1.055 171 V CA 1.614 63.755 62.300 -0.265 0.000 1.065 171 V CB -1.495 30.159 31.823 -0.282 0.000 0.681 171 V HN 0.864 nan 8.190 nan 0.000 0.462 172 G N -0.285 108.168 108.800 -0.578 0.000 2.422 172 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 172 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 172 G C 1.286 176.027 174.900 -0.266 0.000 1.146 172 G CA 1.096 45.703 45.100 -0.820 0.000 0.769 172 G HN 0.710 nan 8.290 nan 0.000 0.547 173 H N -0.305 118.669 119.070 -0.160 0.000 2.566 173 H HA 0.095 4.651 4.556 -0.000 0.000 0.285 173 H C 2.127 177.537 175.328 0.136 0.000 1.041 173 H CA 0.015 56.023 56.048 -0.068 0.000 1.207 173 H CB 0.081 29.688 29.762 -0.259 0.000 1.353 173 H HN 0.307 nan 8.280 nan 0.000 0.604 174 L N -0.441 120.861 121.223 0.131 0.000 2.408 174 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 174 L C 1.693 178.727 176.870 0.274 0.000 1.081 174 L CA -0.218 54.768 54.840 0.244 0.000 0.840 174 L CB 0.121 42.277 42.059 0.162 0.000 1.002 174 L HN 0.230 nan 8.230 nan 0.000 0.468 175 I N 1.170 121.780 120.570 0.066 0.000 2.074 175 I HA -0.246 3.924 4.170 -0.000 0.000 0.238 175 I C -0.004 176.259 176.117 0.244 0.000 1.037 175 I CA 2.126 63.454 61.300 0.048 0.000 1.301 175 I CB -2.834 35.041 38.000 -0.207 0.000 1.016 175 I HN 0.181 nan 8.210 nan 0.000 0.400 176 P HA -0.215 nan 4.420 nan 0.000 0.214 176 P C 2.104 179.469 177.300 0.108 0.000 1.163 176 P CA 1.905 65.095 63.100 0.149 0.000 0.889 176 P CB -0.373 31.268 31.700 -0.098 0.000 0.790 177 F N -0.782 119.304 119.950 0.226 0.000 2.250 177 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 177 F C 2.630 178.600 175.800 0.283 0.000 1.077 177 F CA 0.965 59.160 58.000 0.325 0.000 1.348 177 F CB -1.186 37.993 39.000 0.300 0.000 1.040 177 F HN -0.180 nan 8.300 nan 0.000 0.509 178 I N -1.469 119.352 120.570 0.420 0.000 2.193 178 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 178 I C 2.331 178.621 176.117 0.288 0.000 1.084 178 I CA 0.844 62.339 61.300 0.326 0.000 1.365 178 I CB -0.415 37.842 38.000 0.427 0.000 1.064 178 I HN 0.004 nan 8.210 nan 0.000 0.410 179 F N 1.734 121.762 119.950 0.130 0.000 2.161 179 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 179 F C 2.546 178.337 175.800 -0.015 0.000 1.089 179 F CA 1.887 59.822 58.000 -0.108 0.000 1.282 179 F CB -0.959 37.853 39.000 -0.313 0.000 1.010 179 F HN 0.037 nan 8.300 nan 0.000 0.485 180 T N -0.119 114.490 114.554 0.092 0.000 2.951 180 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 180 T C 2.132 176.965 174.700 0.223 0.000 1.073 180 T CA 1.003 63.128 62.100 0.042 0.000 1.134 180 T CB -0.151 68.760 68.868 0.071 0.000 0.884 180 T HN 0.139 nan 8.240 nan 0.000 0.479 181 K N -0.232 120.335 120.400 0.277 0.000 2.103 181 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 181 K C 2.049 178.715 176.600 0.110 0.000 1.052 181 K CA 0.722 57.090 56.287 0.135 0.000 0.945 181 K CB -0.206 32.124 32.500 -0.283 0.000 0.722 181 K HN 0.453 nan 8.250 nan 0.000 0.443 182 W N 1.948 123.199 121.300 -0.083 0.000 2.348 182 W HA -0.199 4.461 4.660 -0.000 0.000 0.324 182 W C 1.818 178.270 176.519 -0.112 0.000 1.209 182 W CA 1.592 58.875 57.345 -0.104 0.000 1.275 182 W CB -0.856 28.485 29.460 -0.199 0.000 1.175 182 W HN -0.039 nan 8.180 nan 0.000 0.461 183 L N 0.543 121.645 121.223 -0.201 0.000 2.030 183 L HA -0.413 3.927 4.340 -0.000 0.000 0.222 183 L C 2.775 179.557 176.870 -0.147 0.000 1.082 183 L CA 2.353 57.009 54.840 -0.306 0.000 0.785 183 L CB -1.395 40.522 42.059 -0.237 0.000 0.895 183 L HN 0.285 nan 8.230 nan 0.000 0.439 184 Q N -0.055 119.704 119.800 -0.069 0.000 1.985 184 Q HA -0.265 4.074 4.340 -0.000 0.000 0.207 184 Q C 1.929 177.893 176.000 -0.061 0.000 0.996 184 Q CA 2.286 58.077 55.803 -0.019 0.000 0.851 184 Q CB -0.095 28.703 28.738 0.099 0.000 0.921 184 Q HN 0.480 nan 8.270 nan 0.000 0.418 185 D N -0.322 120.030 120.400 -0.080 0.000 2.104 185 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 185 D C 2.036 178.203 176.300 -0.222 0.000 0.994 185 D CA 1.420 55.358 54.000 -0.102 0.000 0.830 185 D CB -0.190 40.567 40.800 -0.071 0.000 0.959 185 D HN 0.178 nan 8.370 nan 0.000 0.452 186 V N 0.289 119.918 119.914 -0.475 0.000 2.392 186 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 186 V C 1.862 177.561 176.094 -0.658 0.000 1.059 186 V CA 1.509 63.373 62.300 -0.727 0.000 1.051 186 V CB -0.330 30.612 31.823 -1.469 0.000 0.658 186 V HN 0.099 nan 8.190 nan 0.000 0.455 187 F N -1.043 118.663 119.950 -0.407 0.000 2.717 187 F HA 0.322 4.849 4.527 -0.000 0.000 0.295 187 F C 1.110 176.808 175.800 -0.171 0.000 1.117 187 F CA 0.149 57.894 58.000 -0.426 0.000 1.361 187 F CB -0.269 38.375 39.000 -0.593 0.000 1.112 187 F HN 0.267 nan 8.300 nan 0.000 0.594 188 N N 1.115 119.832 118.700 0.028 0.000 2.568 188 N HA -0.178 4.562 4.740 -0.000 0.000 0.277 188 N C -1.426 174.125 175.510 0.067 0.000 1.200 188 N CA 0.297 53.386 53.050 0.064 0.000 0.702 188 N CB -0.943 37.607 38.487 0.105 0.000 0.889 188 N HN 0.062 nan 8.380 nan 0.000 0.546 189 V N 3.030 122.921 119.914 -0.038 0.000 3.114 189 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 189 V C -2.097 173.896 176.094 -0.169 0.000 1.168 189 V CA -1.414 60.756 62.300 -0.216 0.000 1.015 189 V CB 2.445 33.899 31.823 -0.615 0.000 1.050 189 V HN 0.403 nan 8.190 nan 0.000 0.433 190 P HA 0.304 nan 4.420 nan 0.000 0.280 190 P C -1.408 175.865 177.300 -0.046 0.000 1.244 190 P CA -0.258 62.736 63.100 -0.177 0.000 0.784 190 P CB 1.601 33.029 31.700 -0.453 0.000 0.913 191 L N 4.779 126.010 121.223 0.013 0.000 2.362 191 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 191 L C -1.145 175.730 176.870 0.008 0.000 0.998 191 L CA -0.749 54.087 54.840 -0.007 0.000 0.820 191 L CB 2.030 44.039 42.059 -0.083 0.000 1.270 191 L HN 0.101 nan 8.230 nan 0.000 0.415 192 V N 6.781 126.714 119.914 0.032 0.000 2.448 192 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 192 V C -0.311 175.806 176.094 0.039 0.000 1.025 192 V CA -0.340 61.971 62.300 0.018 0.000 0.859 192 V CB 1.775 33.484 31.823 -0.190 0.000 0.988 192 V HN 0.658 nan 8.190 nan 0.000 0.431 193 I N 5.371 125.844 120.570 -0.161 0.000 2.382 193 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 193 I C -0.122 175.548 176.117 -0.746 0.000 1.002 193 I CA -0.360 60.748 61.300 -0.321 0.000 1.135 193 I CB 1.775 39.565 38.000 -0.351 0.000 1.288 193 I HN 0.569 nan 8.210 nan 0.000 0.448 194 Q N 6.844 126.304 119.800 -0.566 0.000 2.296 194 Q HA 0.377 4.717 4.340 -0.000 0.000 0.257 194 Q C -1.008 174.741 176.000 -0.418 0.000 0.942 194 Q CA -0.630 54.653 55.803 -0.866 0.000 0.939 194 Q CB 0.939 29.673 28.738 -0.006 0.000 1.198 194 Q HN 0.469 nan 8.270 nan 0.000 0.429 195 M N 3.988 123.325 119.600 -0.439 0.000 2.289 195 M HA 0.123 4.603 4.480 -0.000 0.000 0.354 195 M C 0.010 176.335 176.300 0.042 0.000 1.210 195 M CA -0.314 54.901 55.300 -0.142 0.000 1.174 195 M CB 0.235 32.751 32.600 -0.139 0.000 1.297 195 M HN 0.637 nan 8.290 nan 0.000 0.423 196 T N -1.441 113.188 114.554 0.124 0.000 4.647 196 T HA 0.040 4.390 4.350 -0.000 0.000 0.224 196 T C 0.719 175.528 174.700 0.181 0.000 0.928 196 T CA -0.391 61.860 62.100 0.251 0.000 0.969 196 T CB -0.775 68.293 68.868 0.333 0.000 1.425 196 T HN 0.512 nan 8.240 nan 0.000 1.045 197 D N 1.868 122.380 120.400 0.186 0.000 2.144 197 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 197 D C 1.504 177.916 176.300 0.187 0.000 0.984 197 D CA 1.487 55.588 54.000 0.168 0.000 0.834 197 D CB -0.378 40.533 40.800 0.186 0.000 0.955 197 D HN 0.627 nan 8.370 nan 0.000 0.465 198 D N 0.994 121.533 120.400 0.231 0.000 2.144 198 D HA -0.251 4.389 4.640 -0.000 0.000 0.199 198 D C 1.880 178.254 176.300 0.123 0.000 0.984 198 D CA 1.469 55.621 54.000 0.254 0.000 0.834 198 D CB -0.802 40.200 40.800 0.336 0.000 0.955 198 D HN 0.561 nan 8.370 nan 0.000 0.465 199 E N 0.834 120.965 120.200 -0.115 0.000 2.038 199 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 199 E C 1.742 178.381 176.600 0.065 0.000 1.000 199 E CA 1.040 57.185 56.400 -0.425 0.000 0.803 199 E CB 0.115 29.356 29.700 -0.765 0.000 0.750 199 E HN -0.041 nan 8.360 nan 0.000 0.448 200 K N 0.132 120.583 120.400 0.085 0.000 2.097 200 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 200 K C 2.089 178.815 176.600 0.211 0.000 1.049 200 K CA 1.237 57.620 56.287 0.160 0.000 0.933 200 K CB -0.779 31.815 32.500 0.158 0.000 0.717 200 K HN 0.353 nan 8.250 nan 0.000 0.442 201 Y N 1.248 121.584 120.300 0.060 0.000 2.293 201 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 201 Y C 1.851 177.762 175.900 0.020 0.000 1.137 201 Y CA 0.926 59.046 58.100 0.033 0.000 1.202 201 Y CB -0.152 38.321 38.460 0.023 0.000 0.990 201 Y HN -0.133 nan 8.280 nan 0.000 0.537 202 L N -1.299 119.888 121.223 -0.059 0.000 2.023 202 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 202 L C 2.391 179.113 176.870 -0.247 0.000 1.073 202 L CA 1.534 56.224 54.840 -0.251 0.000 0.745 202 L CB -1.463 40.456 42.059 -0.233 0.000 0.900 202 L HN 0.368 nan 8.230 nan 0.000 0.435 203 W N -0.016 121.203 121.300 -0.135 0.000 2.444 203 W HA -0.047 4.613 4.660 -0.000 0.000 0.308 203 W C 1.537 178.032 176.519 -0.039 0.000 1.183 203 W CA 0.381 57.683 57.345 -0.071 0.000 1.340 203 W CB -0.069 29.360 29.460 -0.052 0.000 1.138 203 W HN 0.008 nan 8.180 nan 0.000 0.510 204 K N 0.360 120.896 120.400 0.226 0.000 2.679 204 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 204 K C -0.423 176.223 176.600 0.076 0.000 1.040 204 K CA 0.171 56.548 56.287 0.151 0.000 1.002 204 K CB -0.465 32.135 32.500 0.166 0.000 1.276 204 K HN -0.204 nan 8.250 nan 0.000 0.492 205 D N 0.467 120.919 120.400 0.086 0.000 3.068 205 D HA 0.178 4.818 4.640 -0.000 0.000 0.327 205 D C -0.628 175.725 176.300 0.088 0.000 1.361 205 D CA -0.057 53.978 54.000 0.058 0.000 0.877 205 D CB 0.006 40.840 40.800 0.057 0.000 1.088 205 D HN 0.036 nan 8.370 nan 0.000 0.489 206 L N -0.257 121.039 121.223 0.122 0.000 2.376 206 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 206 L C 0.920 177.933 176.870 0.239 0.000 1.035 206 L CA -0.552 54.377 54.840 0.149 0.000 0.800 206 L CB 0.966 43.101 42.059 0.127 0.000 1.290 206 L HN -0.012 nan 8.230 nan 0.000 0.462 207 T N 0.777 115.419 114.554 0.147 0.000 2.867 207 T HA 0.227 4.577 4.350 -0.000 0.000 0.282 207 T C 1.259 175.929 174.700 -0.051 0.000 1.000 207 T CA -0.496 61.686 62.100 0.136 0.000 1.042 207 T CB 0.681 69.567 68.868 0.029 0.000 0.973 207 T HN 0.439 nan 8.240 nan 0.000 0.465 208 L N 3.009 123.980 121.223 -0.420 0.000 2.089 208 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 208 L C 1.623 178.250 176.870 -0.405 0.000 1.079 208 L CA 2.199 56.405 54.840 -1.057 0.000 0.758 208 L CB -0.591 40.836 42.059 -1.054 0.000 0.891 208 L HN 0.710 nan 8.230 nan 0.000 0.433 209 D N -0.959 119.312 120.400 -0.216 0.000 2.312 209 D HA -0.122 4.518 4.640 -0.000 0.000 0.211 209 D C 2.227 178.478 176.300 -0.081 0.000 0.964 209 D CA 0.495 54.440 54.000 -0.091 0.000 0.877 209 D CB 0.293 41.060 40.800 -0.055 0.000 0.924 209 D HN 0.478 nan 8.370 nan 0.000 0.515 210 Q N -0.151 119.550 119.800 -0.165 0.000 1.969 210 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 210 Q C 2.200 177.859 176.000 -0.568 0.000 0.978 210 Q CA 1.102 56.709 55.803 -0.325 0.000 0.830 210 Q CB -0.118 28.446 28.738 -0.291 0.000 0.896 210 Q HN 0.192 nan 8.270 nan 0.000 0.431 211 A N 0.378 122.957 122.820 -0.402 0.000 1.958 211 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 211 A C 1.906 179.410 177.584 -0.134 0.000 1.178 211 A CA 1.864 53.736 52.037 -0.274 0.000 0.642 211 A CB -1.008 17.984 19.000 -0.014 0.000 0.816 211 A HN 0.583 nan 8.150 nan 0.000 0.453 212 Y N 0.481 120.667 120.300 -0.189 0.000 2.242 212 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 212 Y C 2.826 178.689 175.900 -0.062 0.000 1.137 212 Y CA 1.157 59.201 58.100 -0.092 0.000 1.181 212 Y CB -0.673 37.734 38.460 -0.088 0.000 0.989 212 Y HN 0.296 nan 8.280 nan 0.000 0.527 213 S N -0.556 115.020 115.700 -0.206 0.000 2.359 213 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 213 S C 1.861 176.437 174.600 -0.039 0.000 1.039 213 S CA 1.783 59.884 58.200 -0.164 0.000 1.042 213 S CB -0.622 62.523 63.200 -0.092 0.000 0.915 213 S HN 0.591 nan 8.310 nan 0.000 0.439 214 Y N 1.514 121.749 120.300 -0.107 0.000 2.165 214 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 214 Y C 2.748 178.566 175.900 -0.137 0.000 1.155 214 Y CA 0.189 58.233 58.100 -0.094 0.000 1.164 214 Y CB -1.629 36.804 38.460 -0.044 0.000 0.978 214 Y HN 0.313 nan 8.280 nan 0.000 0.513 215 A N -0.037 122.778 122.820 -0.008 0.000 1.948 215 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 215 A C 2.498 179.979 177.584 -0.172 0.000 1.177 215 A CA 2.330 54.312 52.037 -0.093 0.000 0.636 215 A CB -1.156 17.785 19.000 -0.098 0.000 0.815 215 A HN 0.262 nan 8.150 nan 0.000 0.449 216 V N -0.309 119.441 119.914 -0.273 0.000 2.323 216 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 216 V C 2.530 178.551 176.094 -0.122 0.000 1.041 216 V CA 1.851 64.016 62.300 -0.226 0.000 1.025 216 V CB -0.753 30.898 31.823 -0.287 0.000 0.656 216 V HN 0.461 nan 8.190 nan 0.000 0.451 217 E N 0.780 120.931 120.200 -0.082 0.000 2.031 217 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 217 E C 2.100 178.654 176.600 -0.076 0.000 0.994 217 E CA 1.218 57.585 56.400 -0.056 0.000 0.800 217 E CB -0.615 29.070 29.700 -0.024 0.000 0.752 217 E HN 0.644 nan 8.360 nan 0.000 0.447 218 N N 0.580 119.231 118.700 -0.081 0.000 2.348 218 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 218 N C 1.663 177.087 175.510 -0.144 0.000 1.019 218 N CA 0.726 53.708 53.050 -0.114 0.000 0.880 218 N CB 0.033 38.454 38.487 -0.110 0.000 0.965 218 N HN 0.078 nan 8.380 nan 0.000 0.437 219 A N 1.527 124.264 122.820 -0.139 0.000 1.968 219 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 219 A C 2.111 179.588 177.584 -0.178 0.000 1.169 219 A CA 1.075 53.008 52.037 -0.173 0.000 0.638 219 A CB -0.152 18.753 19.000 -0.157 0.000 0.812 219 A HN 0.160 nan 8.150 nan 0.000 0.446 220 K N -0.007 120.317 120.400 -0.127 0.000 2.057 220 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 220 K C 1.501 178.028 176.600 -0.121 0.000 1.049 220 K CA 1.518 57.739 56.287 -0.110 0.000 0.931 220 K CB -0.193 32.265 32.500 -0.071 0.000 0.714 220 K HN 0.431 nan 8.250 nan 0.000 0.440 221 D N 0.797 121.144 120.400 -0.089 0.000 2.123 221 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 221 D C 1.891 178.173 176.300 -0.031 0.000 0.992 221 D CA 1.176 55.175 54.000 -0.001 0.000 0.833 221 D CB -0.080 40.718 40.800 -0.004 0.000 0.954 221 D HN 0.223 nan 8.370 nan 0.000 0.455 222 I N 0.604 121.076 120.570 -0.164 0.000 2.315 222 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 222 I C 2.301 178.444 176.117 0.043 0.000 1.117 222 I CA 0.566 61.780 61.300 -0.143 0.000 1.404 222 I CB -0.069 37.796 38.000 -0.225 0.000 1.071 222 I HN -0.081 nan 8.210 nan 0.000 0.419 223 I N 0.840 121.325 120.570 -0.141 0.000 2.315 223 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 223 I C 2.769 178.845 176.117 -0.068 0.000 1.117 223 I CA 1.097 62.279 61.300 -0.196 0.000 1.404 223 I CB -0.461 37.315 38.000 -0.372 0.000 1.071 223 I HN 0.136 nan 8.210 nan 0.000 0.419 224 A N 0.139 122.880 122.820 -0.131 0.000 1.958 224 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 224 A C 2.174 179.684 177.584 -0.123 0.000 1.178 224 A CA 2.000 53.902 52.037 -0.224 0.000 0.642 224 A CB -1.424 17.184 19.000 -0.653 0.000 0.816 224 A HN 0.616 nan 8.150 nan 0.000 0.453 225 C N -1.151 118.113 119.300 -0.059 0.000 2.503 225 C HA 0.410 4.870 4.460 -0.000 0.000 0.285 225 C C 2.059 176.871 174.990 -0.298 0.000 1.473 225 C CA 0.119 59.050 59.018 -0.145 0.000 1.708 225 C CB -1.952 25.650 27.740 -0.230 0.000 1.638 225 C HN 1.105 nan 8.230 nan 0.000 0.585 226 G N -0.108 108.605 108.800 -0.144 0.000 4.045 226 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.261 226 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.261 226 G C -0.017 174.923 174.900 0.066 0.000 1.772 226 G CA -0.109 44.947 45.100 -0.074 0.000 1.264 226 G HN 0.371 nan 8.290 nan 0.000 0.609 227 F N 1.938 121.944 119.950 0.094 0.000 2.034 227 F HA -0.017 4.510 4.527 -0.000 0.000 0.245 227 F C 0.557 176.475 175.800 0.197 0.000 1.038 227 F CA 0.499 58.569 58.000 0.116 0.000 0.899 227 F CB -0.952 38.087 39.000 0.066 0.000 1.264 227 F HN 0.692 nan 8.300 nan 0.000 0.754 228 D N 3.978 124.579 120.400 0.335 0.000 2.451 228 D HA 0.012 4.652 4.640 -0.000 0.000 0.254 228 D C 1.286 177.761 176.300 0.291 0.000 1.204 228 D CA 0.328 54.479 54.000 0.252 0.000 0.896 228 D CB 0.468 41.367 40.800 0.165 0.000 1.136 228 D HN 0.556 nan 8.370 nan 0.000 0.499 229 I N 3.884 124.594 120.570 0.232 0.000 2.194 229 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 229 I C 1.204 177.329 176.117 0.013 0.000 1.093 229 I CA 1.044 62.352 61.300 0.013 0.000 1.355 229 I CB 0.019 37.813 38.000 -0.344 0.000 1.046 229 I HN 0.440 nan 8.210 nan 0.000 0.413 230 N N 1.008 119.734 118.700 0.042 0.000 2.485 230 N HA -0.055 4.685 4.740 -0.000 0.000 0.199 230 N C 0.832 176.411 175.510 0.115 0.000 1.236 230 N CA 0.495 53.576 53.050 0.053 0.000 0.852 230 N CB 0.229 38.737 38.487 0.035 0.000 1.018 230 N HN 0.546 nan 8.380 nan 0.000 0.457 231 K N -0.676 119.816 120.400 0.154 0.000 2.574 231 K HA 0.052 4.372 4.320 -0.000 0.000 0.215 231 K C 0.138 176.840 176.600 0.172 0.000 1.485 231 K CA 0.157 56.548 56.287 0.174 0.000 1.006 231 K CB 1.169 33.764 32.500 0.158 0.000 1.254 231 K HN -0.030 nan 8.250 nan 0.000 0.580 232 T N -0.117 114.569 114.554 0.220 0.000 2.856 232 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 232 T C -1.697 173.188 174.700 0.309 0.000 1.008 232 T CA -0.586 61.635 62.100 0.202 0.000 0.997 232 T CB 0.806 69.760 68.868 0.143 0.000 0.992 232 T HN 0.035 nan 8.240 nan 0.000 0.454 233 F N 5.965 125.939 119.950 0.040 0.000 2.460 233 F HA 0.695 5.222 4.527 -0.000 0.000 0.341 233 F C -1.439 174.370 175.800 0.016 0.000 1.130 233 F CA -1.646 56.382 58.000 0.046 0.000 0.962 233 F CB 0.839 39.805 39.000 -0.056 0.000 1.171 233 F HN 0.496 nan 8.300 nan 0.000 0.436 234 I N 8.316 128.600 120.570 -0.476 0.000 2.339 234 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 234 I C -0.876 174.774 176.117 -0.777 0.000 0.994 234 I CA -0.726 60.227 61.300 -0.580 0.000 1.191 234 I CB 0.965 38.768 38.000 -0.330 0.000 1.343 234 I HN 0.524 nan 8.210 nan 0.000 0.458 235 F N 3.637 123.103 119.950 -0.807 0.000 2.561 235 F HA 0.751 5.278 4.527 -0.000 0.000 0.321 235 F C -0.159 175.542 175.800 -0.165 0.000 1.065 235 F CA -1.068 56.584 58.000 -0.580 0.000 0.934 235 F CB 1.526 40.060 39.000 -0.776 0.000 1.215 235 F HN 0.292 nan 8.300 nan 0.000 0.471 236 S N 1.691 117.519 115.700 0.212 0.000 2.457 236 S HA 0.218 4.688 4.470 -0.000 0.000 0.289 236 S C 0.517 175.386 174.600 0.448 0.000 1.163 236 S CA -0.503 57.861 58.200 0.272 0.000 1.078 236 S CB 0.612 64.070 63.200 0.430 0.000 0.987 236 S HN 0.769 nan 8.310 nan 0.000 0.482 237 D N 3.931 124.591 120.400 0.434 0.000 2.106 237 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 237 D C 1.873 178.402 176.300 0.381 0.000 0.997 237 D CA 1.543 55.850 54.000 0.512 0.000 0.834 237 D CB -0.213 40.895 40.800 0.513 0.000 0.956 237 D HN 0.619 nan 8.370 nan 0.000 0.448 238 L N 0.195 121.589 121.223 0.285 0.000 2.189 238 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 238 L C 1.862 178.780 176.870 0.080 0.000 1.097 238 L CA 1.188 56.113 54.840 0.143 0.000 0.764 238 L CB -0.282 41.803 42.059 0.043 0.000 0.900 238 L HN -0.012 nan 8.230 nan 0.000 0.436 239 D N -1.780 118.715 120.400 0.159 0.000 2.269 239 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 239 D C 1.941 178.378 176.300 0.230 0.000 0.962 239 D CA 0.462 54.545 54.000 0.138 0.000 0.884 239 D CB 0.049 40.976 40.800 0.212 0.000 1.023 239 D HN 0.110 nan 8.370 nan 0.000 0.484 240 Y N 0.606 120.996 120.300 0.149 0.000 2.181 240 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 240 Y C 2.070 177.995 175.900 0.043 0.000 1.146 240 Y CA 1.133 59.273 58.100 0.067 0.000 1.164 240 Y CB -0.490 37.911 38.460 -0.099 0.000 0.982 240 Y HN -0.055 nan 8.280 nan 0.000 0.515 241 M N 0.096 119.764 119.600 0.114 0.000 2.113 241 M HA -0.173 4.307 4.480 -0.000 0.000 0.255 241 M C 1.937 178.210 176.300 -0.044 0.000 1.073 241 M CA 2.238 57.608 55.300 0.118 0.000 1.091 241 M CB -1.181 31.527 32.600 0.180 0.000 1.309 241 M HN 0.241 nan 8.290 nan 0.000 0.407 242 G N -0.321 108.458 108.800 -0.035 0.000 3.332 242 G HA2 0.304 4.264 3.960 -0.000 0.000 0.242 242 G HA3 0.304 4.264 3.960 -0.000 0.000 0.242 242 G C 0.573 175.432 174.900 -0.069 0.000 1.276 242 G CA 0.404 45.467 45.100 -0.062 0.000 0.988 242 G HN 0.661 nan 8.290 nan 0.000 0.517 243 M N -1.956 117.564 119.600 -0.133 0.000 5.138 243 M HA 0.406 4.886 4.480 -0.000 0.000 0.619 243 M C -0.696 175.447 176.300 -0.263 0.000 2.259 243 M CA -0.470 54.761 55.300 -0.114 0.000 0.432 243 M CB 0.546 33.155 32.600 0.015 0.000 1.469 243 M HN -0.056 nan 8.290 nan 0.000 0.661 244 S N 0.943 116.410 115.700 -0.388 0.000 2.733 244 S HA 0.500 4.970 4.470 -0.000 0.000 0.294 244 S C 0.471 174.943 174.600 -0.212 0.000 1.149 244 S CA -0.054 57.864 58.200 -0.470 0.000 1.034 244 S CB 1.615 64.178 63.200 -1.062 0.000 1.015 244 S HN 0.480 nan 8.310 nan 0.000 0.486 245 S N 3.092 118.714 115.700 -0.130 0.000 2.840 245 S HA 0.348 4.818 4.470 -0.000 0.000 0.235 245 S C 1.087 175.651 174.600 -0.060 0.000 0.968 245 S CA 0.193 58.352 58.200 -0.068 0.000 1.026 245 S CB 0.010 63.183 63.200 -0.044 0.000 0.788 245 S HN 0.990 nan 8.310 nan 0.000 0.487 246 G N -0.224 108.523 108.800 -0.087 0.000 2.524 246 G HA2 0.143 4.103 3.960 -0.000 0.000 0.165 246 G HA3 0.143 4.103 3.960 -0.000 0.000 0.165 246 G C 0.478 175.328 174.900 -0.085 0.000 1.427 246 G CA -0.173 44.879 45.100 -0.079 0.000 0.794 246 G HN 0.373 nan 8.290 nan 0.000 1.024 247 F N 1.253 121.028 119.950 -0.292 0.000 2.051 247 F HA 0.046 4.573 4.527 -0.000 0.000 0.296 247 F C 2.215 177.945 175.800 -0.117 0.000 1.122 247 F CA 1.395 59.223 58.000 -0.286 0.000 1.201 247 F CB -0.324 38.433 39.000 -0.405 0.000 0.978 247 F HN 0.141 nan 8.300 nan 0.000 0.472 248 Y N 1.328 121.484 120.300 -0.241 0.000 2.224 248 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 248 Y C 2.316 178.095 175.900 -0.202 0.000 1.146 248 Y CA 1.804 59.756 58.100 -0.247 0.000 1.182 248 Y CB -0.620 37.768 38.460 -0.119 0.000 0.983 248 Y HN 0.032 nan 8.280 nan 0.000 0.524 249 K N -0.107 120.163 120.400 -0.217 0.000 2.044 249 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 249 K C 1.785 178.216 176.600 -0.283 0.000 1.049 249 K CA 1.594 57.729 56.287 -0.254 0.000 0.927 249 K CB -0.261 32.171 32.500 -0.113 0.000 0.713 249 K HN 0.362 nan 8.250 nan 0.000 0.443 250 N N 0.544 119.094 118.700 -0.250 0.000 2.331 250 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 250 N C 1.837 177.190 175.510 -0.261 0.000 1.019 250 N CA 0.725 53.652 53.050 -0.205 0.000 0.881 250 N CB -0.055 38.330 38.487 -0.169 0.000 0.972 250 N HN -0.029 nan 8.380 nan 0.000 0.435 251 V N 0.964 120.638 119.914 -0.400 0.000 2.261 251 V HA -0.184 3.935 4.120 -0.000 0.000 0.246 251 V C 2.497 178.423 176.094 -0.281 0.000 1.047 251 V CA 1.244 63.337 62.300 -0.346 0.000 1.015 251 V CB -0.642 30.974 31.823 -0.345 0.000 0.642 251 V HN 0.029 nan 8.190 nan 0.000 0.446 252 V N 0.050 119.701 119.914 -0.439 0.000 2.287 252 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 252 V C 2.443 178.441 176.094 -0.161 0.000 1.053 252 V CA 2.205 64.301 62.300 -0.341 0.000 1.027 252 V CB -0.958 30.574 31.823 -0.486 0.000 0.646 252 V HN 0.532 nan 8.190 nan 0.000 0.447 253 K N -0.063 120.241 120.400 -0.159 0.000 2.074 253 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 253 K C 2.058 178.648 176.600 -0.017 0.000 1.048 253 K CA 1.907 58.145 56.287 -0.082 0.000 0.926 253 K CB -0.412 32.000 32.500 -0.146 0.000 0.713 253 K HN 0.446 nan 8.250 nan 0.000 0.444 254 I N 1.110 121.647 120.570 -0.055 0.000 2.353 254 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 254 I C 2.418 178.574 176.117 0.066 0.000 1.119 254 I CA 1.018 62.324 61.300 0.010 0.000 1.417 254 I CB -0.294 37.721 38.000 0.025 0.000 1.078 254 I HN 0.189 nan 8.210 nan 0.000 0.421 255 Q N 1.146 120.955 119.800 0.014 0.000 2.248 255 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 255 Q C 2.107 178.137 176.000 0.051 0.000 0.984 255 Q CA 1.590 57.408 55.803 0.026 0.000 0.875 255 Q CB -0.074 28.655 28.738 -0.015 0.000 0.910 255 Q HN 0.565 nan 8.270 nan 0.000 0.433 256 K N -1.054 119.385 120.400 0.065 0.000 2.352 256 K HA -0.020 4.300 4.320 -0.000 0.000 0.194 256 K C 0.892 177.465 176.600 -0.045 0.000 1.038 256 K CA 0.436 56.726 56.287 0.004 0.000 1.023 256 K CB 0.222 32.694 32.500 -0.047 0.000 0.840 256 K HN 0.285 nan 8.250 nan 0.000 0.519 257 H N 0.809 119.876 119.070 -0.004 0.000 2.533 257 H HA 0.169 4.725 4.556 -0.000 0.000 0.271 257 H C -0.422 174.922 175.328 0.028 0.000 1.000 257 H CA 0.128 56.179 56.048 0.005 0.000 1.149 257 H CB 0.782 30.541 29.762 -0.006 0.000 1.375 257 H HN -0.073 nan 8.280 nan 0.000 0.582 258 V N 2.143 122.132 119.914 0.125 0.000 2.443 258 V HA 0.075 4.195 4.120 -0.000 0.000 0.293 258 V C 0.606 176.761 176.094 0.101 0.000 1.021 258 V CA -0.778 61.589 62.300 0.111 0.000 0.848 258 V CB 1.845 33.742 31.823 0.125 0.000 0.998 258 V HN 0.321 nan 8.190 nan 0.000 0.424 259 T N 1.598 116.208 114.554 0.095 0.000 2.754 259 T HA 0.274 4.624 4.350 -0.000 0.000 0.286 259 T C 0.965 175.772 174.700 0.178 0.000 0.997 259 T CA 0.109 62.283 62.100 0.123 0.000 0.982 259 T CB 0.729 69.660 68.868 0.106 0.000 1.027 259 T HN 0.436 nan 8.240 nan 0.000 0.529 260 F N 1.352 121.347 119.950 0.075 0.000 2.206 260 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 260 F C 2.127 178.000 175.800 0.122 0.000 1.090 260 F CA 1.245 59.311 58.000 0.109 0.000 1.323 260 F CB -0.483 38.562 39.000 0.075 0.000 1.028 260 F HN 0.516 nan 8.300 nan 0.000 0.492 261 N N 0.615 119.474 118.700 0.265 0.000 2.223 261 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 261 N C 1.744 177.250 175.510 -0.007 0.000 1.016 261 N CA 1.340 54.471 53.050 0.135 0.000 0.863 261 N CB -0.336 38.242 38.487 0.151 0.000 0.983 261 N HN 0.500 nan 8.380 nan 0.000 0.429 262 Q N -0.405 119.401 119.800 0.009 0.000 2.170 262 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 262 Q C 1.855 177.792 176.000 -0.105 0.000 0.976 262 Q CA 1.488 57.272 55.803 -0.032 0.000 0.858 262 Q CB 0.097 28.845 28.738 0.016 0.000 0.907 262 Q HN 0.445 nan 8.270 nan 0.000 0.433 263 V N -3.372 116.501 119.914 -0.069 0.000 3.174 263 V HA 0.100 4.220 4.120 -0.000 0.000 0.254 263 V C 2.088 178.049 176.094 -0.222 0.000 1.120 263 V CA 1.332 63.611 62.300 -0.035 0.000 1.114 263 V CB -0.656 31.416 31.823 0.414 0.000 0.756 263 V HN 0.152 nan 8.190 nan 0.000 0.467 264 K N 1.486 121.711 120.400 -0.291 0.000 2.211 264 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 264 K C 1.915 178.385 176.600 -0.217 0.000 1.050 264 K CA 1.358 57.476 56.287 -0.282 0.000 0.945 264 K CB -1.157 31.187 32.500 -0.260 0.000 0.732 264 K HN 0.778 nan 8.250 nan 0.000 0.451 265 G N -0.672 107.993 108.800 -0.224 0.000 3.434 265 G HA2 0.387 4.347 3.960 -0.000 0.000 0.258 265 G HA3 0.387 4.347 3.960 -0.000 0.000 0.258 265 G C 0.967 175.675 174.900 -0.321 0.000 1.128 265 G CA 0.221 45.198 45.100 -0.204 0.000 0.792 265 G HN 0.436 nan 8.290 nan 0.000 0.539 266 I N -1.992 118.249 120.570 -0.548 0.000 4.774 266 I HA 0.308 4.478 4.170 -0.000 0.000 0.330 266 I C 0.549 175.926 176.117 -1.233 0.000 1.287 266 I CA 0.178 60.931 61.300 -0.911 0.000 1.311 266 I CB 0.719 37.968 38.000 -1.253 0.000 1.315 266 I HN 0.113 nan 8.210 nan 0.000 0.459 267 F N 0.578 120.196 119.950 -0.554 0.000 2.899 267 F HA 0.406 4.933 4.527 -0.000 0.000 0.337 267 F C 1.383 176.806 175.800 -0.628 0.000 1.129 267 F CA -0.287 57.293 58.000 -0.700 0.000 1.128 267 F CB 0.797 39.131 39.000 -1.109 0.000 1.154 267 F HN -0.045 nan 8.300 nan 0.000 0.531 268 G N 1.701 110.296 108.800 -0.341 0.000 2.386 268 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.295 268 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.295 268 G C -0.261 174.605 174.900 -0.057 0.000 0.979 268 G CA -0.205 44.800 45.100 -0.158 0.000 1.193 268 G HN 0.144 nan 8.290 nan 0.000 0.508 269 F N 0.579 120.539 119.950 0.017 0.000 2.418 269 F HA 0.619 5.146 4.527 -0.000 0.000 0.341 269 F C 1.338 177.191 175.800 0.088 0.000 1.120 269 F CA -0.204 57.813 58.000 0.029 0.000 1.232 269 F CB 1.359 40.311 39.000 -0.081 0.000 1.175 269 F HN 0.348 nan 8.300 nan 0.000 0.569 270 T N -2.186 112.587 114.554 0.365 0.000 2.916 270 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 270 T C 0.287 175.140 174.700 0.255 0.000 1.055 270 T CA -0.875 61.396 62.100 0.284 0.000 1.009 270 T CB 1.595 70.569 68.868 0.177 0.000 1.118 270 T HN 0.352 nan 8.240 nan 0.000 0.497 271 D N 0.984 121.499 120.400 0.193 0.000 2.354 271 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 271 D C 1.915 178.241 176.300 0.043 0.000 0.970 271 D CA 1.344 55.394 54.000 0.084 0.000 0.905 271 D CB -0.170 40.644 40.800 0.022 0.000 0.903 271 D HN 0.681 nan 8.370 nan 0.000 0.508 272 S N -0.611 115.122 115.700 0.054 0.000 2.524 272 S HA 0.014 4.484 4.470 -0.000 0.000 0.216 272 S C 0.606 175.201 174.600 -0.008 0.000 0.987 272 S CA -0.339 57.872 58.200 0.018 0.000 0.909 272 S CB 0.519 63.734 63.200 0.024 0.000 0.781 272 S HN 0.024 nan 8.310 nan 0.000 0.521 273 D N 2.749 123.152 120.400 0.004 0.000 2.302 273 D HA 0.259 4.899 4.640 -0.000 0.000 0.248 273 D C 0.861 177.081 176.300 -0.133 0.000 1.094 273 D CA -0.273 53.681 54.000 -0.078 0.000 0.897 273 D CB 1.250 42.010 40.800 -0.065 0.000 1.200 273 D HN 0.462 nan 8.370 nan 0.000 0.429 274 C N 1.403 120.579 119.300 -0.206 0.000 2.727 274 C HA 0.190 4.650 4.460 -0.000 0.000 0.401 274 C C 2.458 177.320 174.990 -0.212 0.000 1.294 274 C CA -0.843 58.057 59.018 -0.196 0.000 2.134 274 C CB -0.572 27.033 27.740 -0.226 0.000 2.724 274 C HN 0.738 nan 8.230 nan 0.000 0.677 275 I N 0.473 120.957 120.570 -0.144 0.000 2.614 275 I HA 0.124 4.294 4.170 -0.000 0.000 0.258 275 I C 1.887 177.929 176.117 -0.124 0.000 1.189 275 I CA 1.786 63.019 61.300 -0.112 0.000 1.462 275 I CB -1.169 36.796 38.000 -0.058 0.000 1.092 275 I HN 0.830 nan 8.210 nan 0.000 0.442 276 G N 1.753 110.465 108.800 -0.147 0.000 2.408 276 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 276 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 276 G C 1.730 176.528 174.900 -0.171 0.000 1.150 276 G CA 0.455 45.492 45.100 -0.104 0.000 0.776 276 G HN 0.390 nan 8.290 nan 0.000 0.542 277 K N -0.161 119.983 120.400 -0.426 0.000 2.001 277 K HA 0.009 4.329 4.320 -0.000 0.000 0.208 277 K C 2.414 178.619 176.600 -0.659 0.000 1.048 277 K CA 0.939 56.797 56.287 -0.714 0.000 0.932 277 K CB -0.295 31.553 32.500 -1.086 0.000 0.715 277 K HN 0.234 nan 8.250 nan 0.000 0.437 278 I N 1.727 121.853 120.570 -0.740 0.000 2.248 278 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 278 I C 2.424 178.447 176.117 -0.155 0.000 1.107 278 I CA 1.639 62.563 61.300 -0.627 0.000 1.373 278 I CB -0.409 37.490 38.000 -0.169 0.000 1.055 278 I HN 0.186 nan 8.210 nan 0.000 0.418 279 S N -0.912 114.760 115.700 -0.047 0.000 2.548 279 S HA 0.002 4.472 4.470 -0.000 0.000 0.215 279 S C 1.882 176.552 174.600 0.116 0.000 0.976 279 S CA -0.227 58.009 58.200 0.059 0.000 0.908 279 S CB -0.787 62.450 63.200 0.061 0.000 0.781 279 S HN 0.382 nan 8.310 nan 0.000 0.519 280 F N 3.904 123.881 119.950 0.045 0.000 2.134 280 F HA 0.149 4.676 4.527 -0.000 0.000 0.299 280 F C -1.296 174.571 175.800 0.111 0.000 1.097 280 F CA 0.489 58.568 58.000 0.132 0.000 1.264 280 F CB -1.321 37.847 39.000 0.280 0.000 1.001 280 F HN 0.193 nan 8.300 nan 0.000 0.479 281 P HA -0.233 nan 4.420 nan 0.000 0.221 281 P C 1.180 178.398 177.300 -0.138 0.000 1.141 281 P CA 2.027 65.059 63.100 -0.112 0.000 0.794 281 P CB -0.360 31.394 31.700 0.090 0.000 0.764 282 A N -1.027 121.713 122.820 -0.134 0.000 1.935 282 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 282 A C 2.038 179.499 177.584 -0.204 0.000 1.178 282 A CA 0.833 52.807 52.037 -0.106 0.000 0.640 282 A CB -1.023 17.939 19.000 -0.064 0.000 0.825 282 A HN 0.042 nan 8.150 nan 0.000 0.447 283 I N -0.293 120.062 120.570 -0.359 0.000 2.315 283 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 283 I C 2.606 178.591 176.117 -0.220 0.000 1.117 283 I CA 1.809 62.913 61.300 -0.326 0.000 1.404 283 I CB -1.103 36.629 38.000 -0.448 0.000 1.071 283 I HN 0.432 nan 8.210 nan 0.000 0.419 284 Q N 1.147 120.684 119.800 -0.437 0.000 2.119 284 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 284 Q C 2.242 178.258 176.000 0.027 0.000 0.972 284 Q CA 2.019 57.745 55.803 -0.128 0.000 0.847 284 Q CB -0.060 28.575 28.738 -0.172 0.000 0.903 284 Q HN 0.483 nan 8.270 nan 0.000 0.433 285 A N 0.032 122.834 122.820 -0.031 0.000 1.874 285 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 285 A C 2.293 179.861 177.584 -0.027 0.000 1.189 285 A CA 1.229 53.276 52.037 0.016 0.000 0.615 285 A CB -1.181 17.867 19.000 0.081 0.000 0.830 285 A HN 0.475 nan 8.150 nan 0.000 0.443 286 A N 0.884 123.703 122.820 -0.003 0.000 1.929 286 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 286 A C 0.377 177.993 177.584 0.054 0.000 1.211 286 A CA 2.285 54.326 52.037 0.007 0.000 0.657 286 A CB -1.980 16.787 19.000 -0.389 0.000 0.827 286 A HN 0.515 nan 8.150 nan 0.000 0.462 287 P HA -0.078 nan 4.420 nan 0.000 0.226 287 P C 1.022 178.292 177.300 -0.050 0.000 1.146 287 P CA 1.534 64.703 63.100 0.115 0.000 0.773 287 P CB -0.294 31.418 31.700 0.020 0.000 0.772 288 S N -1.065 114.412 115.700 -0.370 0.000 2.555 288 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 288 S C 0.390 174.672 174.600 -0.531 0.000 0.978 288 S CA 0.586 58.501 58.200 -0.475 0.000 0.934 288 S CB -0.608 62.175 63.200 -0.694 0.000 0.766 288 S HN 0.112 nan 8.310 nan 0.000 0.533 289 F N 1.218 121.210 119.950 0.071 0.000 2.449 289 F HA 0.328 4.855 4.527 -0.000 0.000 0.342 289 F C 1.444 177.208 175.800 -0.060 0.000 1.127 289 F CA -1.461 56.469 58.000 -0.116 0.000 0.975 289 F CB 1.017 39.641 39.000 -0.627 0.000 1.146 289 F HN -0.036 nan 8.300 nan 0.000 0.444 290 S N 1.398 117.220 115.700 0.203 0.000 2.389 290 S HA -0.326 4.144 4.470 -0.000 0.000 0.231 290 S C 1.539 176.066 174.600 -0.122 0.000 1.052 290 S CA 1.886 60.092 58.200 0.010 0.000 1.053 290 S CB -0.656 62.770 63.200 0.377 0.000 0.886 290 S HN 0.775 nan 8.310 nan 0.000 0.456 291 N N 1.216 119.889 118.700 -0.046 0.000 2.571 291 N HA 0.076 4.816 4.740 -0.000 0.000 0.189 291 N C 1.033 176.442 175.510 -0.169 0.000 1.154 291 N CA 0.836 53.852 53.050 -0.057 0.000 0.907 291 N CB -0.681 37.830 38.487 0.039 0.000 0.977 291 N HN 0.433 nan 8.380 nan 0.000 0.449 292 S N -0.143 115.376 115.700 -0.302 0.000 2.428 292 S HA 0.087 4.557 4.470 -0.000 0.000 0.230 292 S C -0.106 174.062 174.600 -0.721 0.000 1.014 292 S CA 0.458 58.389 58.200 -0.448 0.000 0.957 292 S CB -0.213 62.667 63.200 -0.533 0.000 0.784 292 S HN 0.379 nan 8.310 nan 0.000 0.499 293 F N 1.692 121.493 119.950 -0.249 0.000 2.366 293 F HA 0.351 4.878 4.527 -0.000 0.000 0.357 293 F C -1.681 173.922 175.800 -0.328 0.000 1.107 293 F CA -2.301 55.494 58.000 -0.341 0.000 1.208 293 F CB 1.095 39.673 39.000 -0.703 0.000 1.464 293 F HN -0.015 nan 8.300 nan 0.000 0.501 294 P HA -0.194 nan 4.420 nan 0.000 0.219 294 P C 0.951 178.269 177.300 0.030 0.000 1.150 294 P CA 1.303 64.401 63.100 -0.003 0.000 0.814 294 P CB 0.262 31.954 31.700 -0.014 0.000 0.787 295 Q N 0.362 120.164 119.800 0.003 0.000 2.443 295 Q HA -0.106 4.234 4.340 -0.000 0.000 0.213 295 Q C 2.040 178.055 176.000 0.025 0.000 0.982 295 Q CA 1.300 57.098 55.803 -0.008 0.000 0.894 295 Q CB -0.773 27.927 28.738 -0.065 0.000 0.947 295 Q HN 0.478 nan 8.270 nan 0.000 0.480 296 I N -6.256 114.371 120.570 0.095 0.000 4.624 296 I HA 0.216 4.386 4.170 -0.000 0.000 0.327 296 I C 1.256 177.774 176.117 0.668 0.000 1.295 296 I CA -0.104 61.380 61.300 0.307 0.000 1.267 296 I CB 0.096 38.277 38.000 0.301 0.000 1.249 296 I HN -0.109 nan 8.210 nan 0.000 0.440 297 F N 1.588 121.565 119.950 0.045 0.000 2.752 297 F HA 0.500 5.026 4.527 -0.000 0.000 0.310 297 F C 1.675 177.501 175.800 0.043 0.000 1.097 297 F CA 0.179 58.212 58.000 0.055 0.000 1.238 297 F CB 0.352 39.350 39.000 -0.003 0.000 1.061 297 F HN 0.156 nan 8.300 nan 0.000 0.591 298 R N 1.452 122.084 120.500 0.221 0.000 3.888 298 R HA -0.208 4.131 4.340 -0.000 0.000 0.463 298 R C -0.000 176.375 176.300 0.125 0.000 0.241 298 R CA 1.326 57.499 56.100 0.121 0.000 1.458 298 R CB -2.282 28.076 30.300 0.097 0.000 1.053 298 R HN 0.258 nan 8.270 nan 0.000 0.540 299 D N 1.486 121.941 120.400 0.090 0.000 2.223 299 D HA 0.454 5.094 4.640 -0.000 0.000 0.250 299 D C 0.144 176.521 176.300 0.128 0.000 1.287 299 D CA 1.015 55.070 54.000 0.091 0.000 0.977 299 D CB 0.040 40.879 40.800 0.065 0.000 1.177 299 D HN 0.758 nan 8.370 nan 0.000 0.536 300 R N -1.764 118.812 120.500 0.125 0.000 1.077 300 R HA -0.101 4.239 4.340 -0.000 0.000 0.427 300 R C 0.021 176.435 176.300 0.190 0.000 1.320 300 R CA 0.513 56.698 56.100 0.142 0.000 0.824 300 R CB -1.582 28.797 30.300 0.133 0.000 2.809 300 R HN 0.641 nan 8.270 nan 0.000 0.514 301 T N -2.705 111.973 114.554 0.207 0.000 3.132 301 T HA 0.028 4.378 4.350 -0.000 0.000 0.274 301 T C 0.856 175.710 174.700 0.257 0.000 1.011 301 T CA 0.301 62.562 62.100 0.268 0.000 0.899 301 T CB 0.144 69.279 68.868 0.444 0.000 1.089 301 T HN 0.610 nan 8.240 nan 0.000 0.543 302 D N 1.215 121.733 120.400 0.197 0.000 2.336 302 D HA 0.052 4.692 4.640 -0.000 0.000 0.229 302 D C 0.413 176.818 176.300 0.175 0.000 1.061 302 D CA -0.326 53.774 54.000 0.167 0.000 0.875 302 D CB -0.135 40.735 40.800 0.118 0.000 0.904 302 D HN 0.504 nan 8.370 nan 0.000 0.525 303 I N 1.714 122.415 120.570 0.218 0.000 2.325 303 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 303 I C 0.704 177.031 176.117 0.351 0.000 1.019 303 I CA -0.663 60.782 61.300 0.242 0.000 1.302 303 I CB 1.166 39.271 38.000 0.174 0.000 1.401 303 I HN -0.236 nan 8.210 nan 0.000 0.485 304 Q N 4.327 124.293 119.800 0.277 0.000 2.330 304 Q HA 0.036 4.376 4.340 -0.000 0.000 0.279 304 Q C -0.518 175.594 176.000 0.186 0.000 1.024 304 Q CA 0.277 56.199 55.803 0.198 0.000 0.900 304 Q CB 1.509 30.297 28.738 0.085 0.000 1.221 304 Q HN 0.694 nan 8.270 nan 0.000 0.396 305 C N 4.492 123.784 119.300 -0.014 0.000 2.411 305 C HA 0.685 5.145 4.460 -0.000 0.000 0.330 305 C C -0.829 173.998 174.990 -0.272 0.000 1.224 305 C CA -0.770 58.013 59.018 -0.392 0.000 1.770 305 C CB 0.429 27.860 27.740 -0.515 0.000 2.297 305 C HN 0.743 nan 8.230 nan 0.000 0.507 306 L N 6.746 127.795 121.223 -0.290 0.000 2.362 306 L HA 0.731 5.071 4.340 -0.000 0.000 0.275 306 L C -0.867 175.857 176.870 -0.242 0.000 0.998 306 L CA -0.180 54.511 54.840 -0.249 0.000 0.820 306 L CB 1.359 43.266 42.059 -0.252 0.000 1.270 306 L HN 0.676 nan 8.230 nan 0.000 0.415 307 I N 7.551 127.968 120.570 -0.255 0.000 2.437 307 I HA 0.366 4.536 4.170 -0.000 0.000 0.279 307 I C -2.254 173.693 176.117 -0.284 0.000 1.028 307 I CA -1.575 59.548 61.300 -0.295 0.000 1.142 307 I CB 1.724 39.508 38.000 -0.360 0.000 1.266 307 I HN 0.464 nan 8.210 nan 0.000 0.461 308 P HA 0.245 nan 4.420 nan 0.000 0.280 308 P C -0.691 176.624 177.300 0.025 0.000 1.244 308 P CA -0.110 62.984 63.100 -0.009 0.000 0.784 308 P CB 1.284 32.952 31.700 -0.054 0.000 0.913 309 C N 0.310 119.699 119.300 0.149 0.000 3.249 309 C HA 0.824 5.284 4.460 -0.000 0.000 0.350 309 C C -0.079 174.915 174.990 0.006 0.000 1.431 309 C CA -1.048 57.993 59.018 0.039 0.000 1.209 309 C CB 1.116 28.810 27.740 -0.076 0.000 1.546 309 C HN 0.651 nan 8.230 nan 0.000 0.450 310 A N 0.521 123.306 122.820 -0.057 0.000 2.366 310 A HA 0.541 4.861 4.320 -0.000 0.000 0.249 310 A C 0.982 178.459 177.584 -0.179 0.000 1.084 310 A CA -0.388 51.535 52.037 -0.191 0.000 0.794 310 A CB 0.075 18.961 19.000 -0.191 0.000 1.034 310 A HN 1.234 nan 8.150 nan 0.000 0.491 311 I N 0.384 120.772 120.570 -0.304 0.000 2.676 311 I HA -0.092 4.078 4.170 -0.000 0.000 0.259 311 I C 1.158 177.188 176.117 -0.145 0.000 1.194 311 I CA 1.592 62.699 61.300 -0.323 0.000 1.473 311 I CB -0.452 37.414 38.000 -0.222 0.000 1.096 311 I HN 0.846 nan 8.210 nan 0.000 0.443 312 D N -0.405 119.926 120.400 -0.116 0.000 2.319 312 D HA -0.116 4.524 4.640 -0.000 0.000 0.230 312 D C 1.336 177.587 176.300 -0.082 0.000 1.094 312 D CA 0.150 54.220 54.000 0.118 0.000 0.856 312 D CB -0.069 40.913 40.800 0.303 0.000 0.915 312 D HN 0.394 nan 8.370 nan 0.000 0.517 313 Q N -0.244 119.482 119.800 -0.124 0.000 2.247 313 Q HA 0.040 4.380 4.340 -0.000 0.000 0.211 313 Q C 0.658 176.704 176.000 0.078 0.000 0.861 313 Q CA -0.101 55.581 55.803 -0.202 0.000 0.949 313 Q CB 0.597 29.382 28.738 0.078 0.000 1.115 313 Q HN 0.120 nan 8.270 nan 0.000 0.507 314 D N 1.278 121.695 120.400 0.029 0.000 2.097 314 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 314 D C -0.922 175.402 176.300 0.040 0.000 0.984 314 D CA 0.893 54.941 54.000 0.080 0.000 0.826 314 D CB -0.246 40.523 40.800 -0.052 0.000 0.973 314 D HN 0.175 nan 8.370 nan 0.000 0.460 315 P HA -0.110 nan 4.420 nan 0.000 0.244 315 P C 0.482 177.884 177.300 0.170 0.000 1.211 315 P CA 0.971 63.987 63.100 -0.141 0.000 0.760 315 P CB -0.436 31.066 31.700 -0.330 0.000 0.961 316 Y N -2.382 117.876 120.300 -0.069 0.000 2.522 316 Y HA 0.170 4.720 4.550 -0.000 0.000 0.277 316 Y C 1.764 177.568 175.900 -0.159 0.000 1.104 316 Y CA -0.095 57.940 58.100 -0.109 0.000 1.260 316 Y CB -0.130 38.255 38.460 -0.124 0.000 1.151 316 Y HN -0.212 nan 8.280 nan 0.000 0.539 317 F N -0.206 119.878 119.950 0.224 0.000 2.797 317 F HA 0.101 4.628 4.527 -0.000 0.000 0.302 317 F C 2.069 177.932 175.800 0.105 0.000 1.130 317 F CA 0.165 58.261 58.000 0.159 0.000 1.387 317 F CB -0.146 38.935 39.000 0.136 0.000 1.107 317 F HN -0.097 nan 8.300 nan 0.000 0.577 318 R N 0.214 120.830 120.500 0.194 0.000 2.062 318 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 318 R C 2.350 178.712 176.300 0.102 0.000 1.136 318 R CA 1.391 57.556 56.100 0.109 0.000 0.948 318 R CB -0.578 29.735 30.300 0.021 0.000 0.845 318 R HN 0.325 nan 8.270 nan 0.000 0.430 319 M N 0.423 120.068 119.600 0.074 0.000 2.110 319 M HA -0.224 4.256 4.480 -0.000 0.000 0.257 319 M C 1.792 178.172 176.300 0.133 0.000 1.071 319 M CA 2.357 57.705 55.300 0.080 0.000 1.096 319 M CB -0.474 32.169 32.600 0.072 0.000 1.300 319 M HN 0.104 nan 8.290 nan 0.000 0.411 320 T N 0.663 115.313 114.554 0.159 0.000 2.699 320 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 320 T C 1.801 176.647 174.700 0.243 0.000 1.036 320 T CA 1.513 63.737 62.100 0.207 0.000 1.147 320 T CB -0.361 68.625 68.868 0.196 0.000 0.862 320 T HN 0.459 nan 8.240 nan 0.000 0.446 321 R N 0.693 121.316 120.500 0.206 0.000 2.148 321 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 321 R C 1.980 178.375 176.300 0.158 0.000 1.088 321 R CA 1.031 57.241 56.100 0.183 0.000 0.985 321 R CB -0.240 30.148 30.300 0.146 0.000 0.880 321 R HN 0.406 nan 8.270 nan 0.000 0.451 322 D N 0.465 120.944 120.400 0.132 0.000 2.084 322 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 322 D C 1.718 178.083 176.300 0.107 0.000 0.985 322 D CA 1.299 55.360 54.000 0.102 0.000 0.826 322 D CB -0.151 40.697 40.800 0.079 0.000 0.978 322 D HN 0.141 nan 8.370 nan 0.000 0.456 323 V N -1.252 118.738 119.914 0.127 0.000 3.623 323 V HA 0.304 4.424 4.120 -0.000 0.000 0.274 323 V C 1.587 177.722 176.094 0.068 0.000 1.244 323 V CA 0.758 63.112 62.300 0.089 0.000 1.182 323 V CB -0.719 31.164 31.823 0.100 0.000 0.925 323 V HN 0.055 nan 8.190 nan 0.000 0.462 324 A N 2.240 125.158 122.820 0.165 0.000 1.835 324 A HA 0.194 4.514 4.320 -0.000 0.000 0.213 324 A C 0.793 178.420 177.584 0.072 0.000 1.210 324 A CA 1.425 53.597 52.037 0.225 0.000 0.605 324 A CB -1.422 17.815 19.000 0.395 0.000 0.860 324 A HN 0.619 nan 8.150 nan 0.000 0.447 325 P HA -0.100 nan 4.420 nan 0.000 0.229 325 P C 1.168 178.436 177.300 -0.054 0.000 1.160 325 P CA 0.594 63.701 63.100 0.013 0.000 0.777 325 P CB -0.149 31.575 31.700 0.038 0.000 0.814 326 R N 0.620 121.090 120.500 -0.050 0.000 2.241 326 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 326 R C 1.745 177.919 176.300 -0.211 0.000 1.101 326 R CA 1.008 57.070 56.100 -0.063 0.000 0.995 326 R CB -0.419 29.887 30.300 0.011 0.000 0.870 326 R HN 0.392 nan 8.270 nan 0.000 0.463 327 I N -4.565 115.810 120.570 -0.324 0.000 3.658 327 I HA 0.370 4.540 4.170 -0.000 0.000 0.328 327 I C 0.428 176.188 176.117 -0.595 0.000 1.567 327 I CA -0.074 60.928 61.300 -0.497 0.000 1.078 327 I CB 0.806 38.428 38.000 -0.629 0.000 1.267 327 I HN 0.008 nan 8.210 nan 0.000 0.495 328 G N 1.354 109.937 108.800 -0.361 0.000 2.249 328 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.273 328 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.273 328 G C -0.583 174.135 174.900 -0.304 0.000 1.036 328 G CA 0.359 45.271 45.100 -0.314 0.000 0.824 328 G HN 0.511 nan 8.290 nan 0.000 0.504 329 Y N -0.143 120.085 120.300 -0.120 0.000 2.485 329 Y HA 0.566 5.116 4.550 -0.000 0.000 0.345 329 Y C -1.837 174.135 175.900 0.119 0.000 0.998 329 Y CA -3.022 55.049 58.100 -0.048 0.000 1.059 329 Y CB 2.053 40.300 38.460 -0.356 0.000 1.234 329 Y HN -0.001 nan 8.280 nan 0.000 0.461 330 P HA 0.088 nan 4.420 nan 0.000 0.271 330 P C -0.860 176.626 177.300 0.311 0.000 1.216 330 P CA -0.319 62.947 63.100 0.277 0.000 0.776 330 P CB 1.072 32.911 31.700 0.233 0.000 0.881 331 K N 3.899 124.420 120.400 0.201 0.000 2.368 331 K HA 0.210 4.530 4.320 -0.000 0.000 0.282 331 K C -1.794 174.852 176.600 0.076 0.000 1.035 331 K CA -1.517 54.867 56.287 0.163 0.000 0.973 331 K CB 0.022 32.585 32.500 0.106 0.000 0.957 331 K HN 0.427 nan 8.250 nan 0.000 0.474 332 P HA 0.056 nan 4.420 nan 0.000 0.276 332 P C -1.163 176.085 177.300 -0.087 0.000 1.230 332 P CA -0.369 62.695 63.100 -0.060 0.000 0.776 332 P CB 1.208 32.847 31.700 -0.101 0.000 0.888 333 A N 4.553 127.290 122.820 -0.140 0.000 2.363 333 A HA 0.512 4.832 4.320 -0.000 0.000 0.270 333 A C 0.206 177.655 177.584 -0.225 0.000 1.121 333 A CA -0.522 51.407 52.037 -0.179 0.000 0.800 333 A CB -0.079 18.794 19.000 -0.211 0.000 1.052 333 A HN 0.551 nan 8.150 nan 0.000 0.493 334 L N 1.531 122.602 121.223 -0.253 0.000 2.332 334 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 334 L C -0.602 176.069 176.870 -0.331 0.000 1.016 334 L CA -0.677 53.961 54.840 -0.337 0.000 0.809 334 L CB 1.521 43.350 42.059 -0.384 0.000 1.280 334 L HN 0.584 nan 8.230 nan 0.000 0.447 335 L N 1.570 122.620 121.223 -0.288 0.000 2.568 335 L HA 0.340 4.680 4.340 -0.000 0.000 0.262 335 L C -1.101 175.831 176.870 0.103 0.000 0.980 335 L CA -0.665 54.140 54.840 -0.058 0.000 0.882 335 L CB 1.407 43.532 42.059 0.110 0.000 1.198 335 L HN 0.533 nan 8.230 nan 0.000 0.425 336 H N 1.315 120.410 119.070 0.042 0.000 2.525 336 H HA 0.489 5.045 4.556 -0.000 0.000 0.339 336 H C 0.138 175.266 175.328 -0.333 0.000 1.109 336 H CA -0.383 55.564 56.048 -0.168 0.000 1.352 336 H CB 1.800 31.340 29.762 -0.370 0.000 1.461 336 H HN 0.550 nan 8.280 nan 0.000 0.533 337 S N 1.230 116.627 115.700 -0.505 0.000 2.689 337 S HA 0.531 5.001 4.470 -0.000 0.000 0.306 337 S C 0.380 174.657 174.600 -0.539 0.000 1.104 337 S CA -0.672 56.935 58.200 -0.989 0.000 0.973 337 S CB 1.751 63.826 63.200 -1.875 0.000 1.121 337 S HN 0.682 nan 8.310 nan 0.000 0.523 338 T N -0.990 113.166 114.554 -0.663 0.000 2.814 338 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 338 T C -0.382 174.067 174.700 -0.417 0.000 0.998 338 T CA -0.594 61.032 62.100 -0.790 0.000 0.935 338 T CB -0.308 67.960 68.868 -0.999 0.000 1.167 338 T HN 0.435 nan 8.240 nan 0.000 0.545 339 F N 0.672 120.641 119.950 0.032 0.000 2.427 339 F HA 0.432 4.959 4.527 -0.000 0.000 0.352 339 F C 0.132 175.965 175.800 0.055 0.000 1.100 339 F CA -1.300 56.741 58.000 0.069 0.000 1.191 339 F CB 0.340 39.401 39.000 0.101 0.000 1.128 339 F HN 0.507 nan 8.300 nan 0.000 0.533 340 F N 7.141 127.085 119.950 -0.011 0.000 2.413 340 F HA 0.398 4.925 4.527 -0.000 0.000 0.359 340 F C -1.975 173.727 175.800 -0.163 0.000 1.122 340 F CA -2.841 54.961 58.000 -0.331 0.000 1.160 340 F CB 0.201 38.847 39.000 -0.588 0.000 1.146 340 F HN 0.263 nan 8.300 nan 0.000 0.514 341 P HA 0.164 nan 4.420 nan 0.000 0.271 341 P C -1.359 175.829 177.300 -0.187 0.000 1.233 341 P CA -0.395 62.563 63.100 -0.236 0.000 0.789 341 P CB 0.963 32.560 31.700 -0.172 0.000 0.951 342 A N 1.885 124.657 122.820 -0.080 0.000 2.305 342 A HA 0.343 4.663 4.320 -0.000 0.000 0.322 342 A C 1.671 179.258 177.584 0.005 0.000 1.187 342 A CA -0.789 51.227 52.037 -0.036 0.000 0.825 342 A CB -0.081 18.874 19.000 -0.075 0.000 1.164 342 A HN 0.582 nan 8.150 nan 0.000 0.498 343 L N 1.047 122.295 121.223 0.042 0.000 2.017 343 L HA -0.359 3.981 4.340 -0.000 0.000 0.234 343 L C 2.465 179.373 176.870 0.063 0.000 1.097 343 L CA 1.978 56.829 54.840 0.017 0.000 0.816 343 L CB -0.636 41.432 42.059 0.016 0.000 0.914 343 L HN 0.787 nan 8.230 nan 0.000 0.444 344 Q N 0.166 119.998 119.800 0.053 0.000 2.458 344 Q HA -0.031 4.309 4.340 -0.000 0.000 0.215 344 Q C 0.904 176.927 176.000 0.037 0.000 0.989 344 Q CA 1.185 57.041 55.803 0.087 0.000 0.895 344 Q CB -0.419 28.339 28.738 0.033 0.000 0.934 344 Q HN 0.683 nan 8.270 nan 0.000 0.475 345 G N -1.648 107.109 108.800 -0.072 0.000 2.313 345 G HA2 0.401 4.361 3.960 -0.000 0.000 0.296 345 G HA3 0.401 4.361 3.960 -0.000 0.000 0.296 345 G C -1.114 173.639 174.900 -0.245 0.000 1.356 345 G CA -0.299 44.607 45.100 -0.323 0.000 0.833 345 G HN 0.034 nan 8.290 nan 0.000 0.552 346 A N -0.909 121.725 122.820 -0.310 0.000 2.470 346 A HA 0.355 4.675 4.320 -0.000 0.000 0.251 346 A C 1.686 179.141 177.584 -0.214 0.000 1.245 346 A CA 1.101 53.015 52.037 -0.204 0.000 0.932 346 A CB -0.105 18.798 19.000 -0.161 0.000 1.037 346 A HN 0.663 nan 8.150 nan 0.000 0.522 347 Q N -0.326 119.333 119.800 -0.235 0.000 2.123 347 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 347 Q C 0.538 176.423 176.000 -0.191 0.000 0.966 347 Q CA 1.396 57.077 55.803 -0.204 0.000 0.845 347 Q CB -0.386 28.239 28.738 -0.187 0.000 0.907 347 Q HN 0.387 nan 8.270 nan 0.000 0.439 348 T N -0.192 114.257 114.554 -0.175 0.000 2.844 348 T HA 0.306 4.656 4.350 -0.000 0.000 0.274 348 T C 0.250 174.857 174.700 -0.154 0.000 0.991 348 T CA -0.799 61.209 62.100 -0.155 0.000 0.983 348 T CB 1.586 70.388 68.868 -0.110 0.000 1.310 348 T HN 0.037 nan 8.240 nan 0.000 0.596 349 K N -0.627 119.703 120.400 -0.117 0.000 2.517 349 K HA 0.302 4.622 4.320 -0.000 0.000 0.210 349 K C 0.464 177.029 176.600 -0.059 0.000 1.166 349 K CA -0.060 56.184 56.287 -0.071 0.000 1.030 349 K CB 0.204 32.690 32.500 -0.022 0.000 0.974 349 K HN 0.647 nan 8.250 nan 0.000 0.585 350 M N -0.021 119.539 119.600 -0.067 0.000 7.319 350 M HA -0.392 4.088 4.480 -0.000 0.000 0.121 350 M C 0.650 176.927 176.300 -0.039 0.000 0.480 350 M CA 1.538 56.804 55.300 -0.056 0.000 1.311 350 M CB -0.755 31.804 32.600 -0.068 0.000 0.421 350 M HN 0.202 nan 8.290 nan 0.000 0.165 351 S N -0.879 114.803 115.700 -0.030 0.000 2.646 351 S HA 0.685 5.155 4.470 -0.000 0.000 0.192 351 S C 0.587 175.248 174.600 0.100 0.000 1.218 351 S CA -0.126 58.092 58.200 0.030 0.000 1.545 351 S CB 0.421 63.654 63.200 0.055 0.000 0.737 351 S HN 1.094 nan 8.310 nan 0.000 0.467 352 A N -0.912 122.028 122.820 0.199 0.000 2.584 352 A HA 0.466 4.786 4.320 -0.000 0.000 0.164 352 A C 0.866 178.630 177.584 0.301 0.000 1.688 352 A CA 0.599 52.855 52.037 0.366 0.000 1.136 352 A CB -0.711 18.470 19.000 0.302 0.000 1.290 352 A HN 0.434 nan 8.150 nan 0.000 0.420 353 S N 0.309 116.124 115.700 0.192 0.000 4.355 353 S HA 0.417 4.887 4.470 -0.000 0.000 0.201 353 S C -0.908 173.767 174.600 0.126 0.000 1.044 353 S CA 0.877 59.148 58.200 0.118 0.000 1.777 353 S CB -0.037 63.205 63.200 0.069 0.000 0.797 353 S HN 0.795 nan 8.310 nan 0.000 0.774 354 D N 1.455 121.896 120.400 0.067 0.000 3.137 354 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 354 D C -2.453 173.882 176.300 0.059 0.000 1.270 354 D CA 0.149 54.173 54.000 0.040 0.000 0.716 354 D CB -2.072 38.737 40.800 0.015 0.000 0.891 354 D HN 0.192 nan 8.370 nan 0.000 0.396 355 P HA -0.081 nan 4.420 nan 0.000 0.265 355 P C 0.418 177.734 177.300 0.026 0.000 1.167 355 P CA 0.639 63.793 63.100 0.090 0.000 0.760 355 P CB 0.479 32.195 31.700 0.027 0.000 0.783 356 N N 0.643 119.392 118.700 0.081 0.000 5.574 356 N HA -0.221 4.519 4.740 -0.000 0.000 0.347 356 N C 0.668 176.132 175.510 -0.077 0.000 0.923 356 N CA 0.979 53.973 53.050 -0.093 0.000 1.082 356 N CB -1.659 36.520 38.487 -0.514 0.000 0.991 356 N HN 0.466 nan 8.380 nan 0.000 0.402 357 S N -1.685 113.922 115.700 -0.156 0.000 2.884 357 S HA -0.271 4.199 4.470 -0.000 0.000 0.274 357 S C -0.338 174.173 174.600 -0.147 0.000 1.308 357 S CA 2.733 60.869 58.200 -0.107 0.000 1.340 357 S CB -1.328 61.820 63.200 -0.087 0.000 1.657 357 S HN 1.945 nan 8.310 nan 0.000 0.699 358 S N 0.279 115.842 115.700 -0.228 0.000 2.582 358 S HA 0.605 5.075 4.470 -0.000 0.000 0.287 358 S C -0.929 173.342 174.600 -0.548 0.000 1.146 358 S CA -1.028 56.895 58.200 -0.462 0.000 0.941 358 S CB 1.034 63.717 63.200 -0.861 0.000 1.115 358 S HN 0.273 nan 8.310 nan 0.000 0.458 359 I N 3.211 123.620 120.570 -0.269 0.000 2.452 359 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 359 I C -0.293 175.656 176.117 -0.280 0.000 1.079 359 I CA -0.426 60.790 61.300 -0.139 0.000 1.387 359 I CB -0.985 37.023 38.000 0.015 0.000 1.404 359 I HN 0.611 nan 8.210 nan 0.000 0.522 360 F N 5.008 124.976 119.950 0.031 0.000 2.399 360 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 360 F C 1.406 177.185 175.800 -0.035 0.000 1.084 360 F CA -0.688 57.320 58.000 0.015 0.000 1.053 360 F CB 0.994 40.005 39.000 0.019 0.000 1.209 360 F HN 0.261 nan 8.300 nan 0.000 0.502 361 L N 0.853 122.147 121.223 0.120 0.000 2.622 361 L HA -0.067 4.273 4.340 -0.000 0.000 0.233 361 L C 1.709 178.616 176.870 0.062 0.000 1.156 361 L CA 1.162 55.983 54.840 -0.031 0.000 0.866 361 L CB -1.168 40.737 42.059 -0.257 0.000 0.980 361 L HN 0.820 nan 8.230 nan 0.000 0.448 362 T N -6.169 108.453 114.554 0.113 0.000 2.990 362 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 362 T C 0.668 175.414 174.700 0.077 0.000 1.041 362 T CA -0.494 61.651 62.100 0.076 0.000 1.010 362 T CB 0.093 68.976 68.868 0.025 0.000 1.003 362 T HN -0.030 nan 8.240 nan 0.000 0.499 363 D N 3.730 124.202 120.400 0.120 0.000 2.449 363 D HA 0.230 4.870 4.640 -0.000 0.000 0.236 363 D C 0.843 177.182 176.300 0.064 0.000 1.149 363 D CA 0.571 54.634 54.000 0.105 0.000 0.878 363 D CB 1.293 42.174 40.800 0.136 0.000 1.198 363 D HN 0.565 nan 8.370 nan 0.000 0.446 364 T N -1.962 112.622 114.554 0.051 0.000 2.862 364 T HA 0.550 4.900 4.350 -0.000 0.000 0.276 364 T C 1.333 176.051 174.700 0.031 0.000 0.974 364 T CA -0.356 61.765 62.100 0.036 0.000 0.966 364 T CB 1.393 70.278 68.868 0.029 0.000 1.072 364 T HN 0.230 nan 8.240 nan 0.000 0.538 365 A N 0.905 123.739 122.820 0.023 0.000 1.917 365 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 365 A C 2.623 180.216 177.584 0.016 0.000 1.182 365 A CA 2.690 54.737 52.037 0.017 0.000 0.633 365 A CB -1.795 17.213 19.000 0.013 0.000 0.819 365 A HN 1.197 nan 8.150 nan 0.000 0.448 366 K N -0.544 119.867 120.400 0.018 0.000 2.002 366 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 366 K C 2.044 178.658 176.600 0.023 0.000 1.048 366 K CA 1.860 58.157 56.287 0.016 0.000 0.930 366 K CB -0.984 31.526 32.500 0.016 0.000 0.714 366 K HN 0.763 nan 8.250 nan 0.000 0.438 367 Q N -0.357 119.463 119.800 0.035 0.000 2.096 367 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 367 Q C 2.339 178.371 176.000 0.054 0.000 0.982 367 Q CA 1.679 57.514 55.803 0.052 0.000 0.850 367 Q CB -0.433 28.344 28.738 0.065 0.000 0.901 367 Q HN 0.634 nan 8.270 nan 0.000 0.422 368 I N 0.848 121.443 120.570 0.040 0.000 2.163 368 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 368 I C 2.578 178.703 176.117 0.013 0.000 1.085 368 I CA 1.214 62.531 61.300 0.028 0.000 1.347 368 I CB -0.334 37.675 38.000 0.013 0.000 1.044 368 I HN 0.172 nan 8.210 nan 0.000 0.408 369 K N 0.553 120.957 120.400 0.007 0.000 2.032 369 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 369 K C 2.075 178.667 176.600 -0.013 0.000 1.048 369 K CA 2.225 58.508 56.287 -0.006 0.000 0.927 369 K CB -0.133 32.365 32.500 -0.005 0.000 0.712 369 K HN 0.321 nan 8.250 nan 0.000 0.441 370 T N 1.291 115.846 114.554 0.001 0.000 2.643 370 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 370 T C 1.745 176.437 174.700 -0.014 0.000 1.045 370 T CA 1.500 63.594 62.100 -0.009 0.000 1.155 370 T CB -0.163 68.718 68.868 0.022 0.000 0.863 370 T HN 0.313 nan 8.240 nan 0.000 0.420 371 K N 0.636 121.079 120.400 0.071 0.000 2.044 371 K HA -0.101 4.218 4.320 -0.000 0.000 0.210 371 K C 2.374 179.002 176.600 0.047 0.000 1.049 371 K CA 1.297 57.689 56.287 0.176 0.000 0.927 371 K CB -0.613 31.979 32.500 0.154 0.000 0.713 371 K HN 0.180 nan 8.250 nan 0.000 0.443 372 V N 2.062 121.961 119.914 -0.025 0.000 2.358 372 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 372 V C 1.862 177.899 176.094 -0.095 0.000 1.047 372 V CA 1.670 63.919 62.300 -0.085 0.000 1.035 372 V CB -0.513 31.256 31.823 -0.090 0.000 0.658 372 V HN 0.337 nan 8.190 nan 0.000 0.452 373 N N 0.171 118.815 118.700 -0.094 0.000 2.216 373 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 373 N C 1.795 177.209 175.510 -0.159 0.000 1.017 373 N CA 0.997 53.984 53.050 -0.106 0.000 0.861 373 N CB -0.090 38.346 38.487 -0.085 0.000 0.986 373 N HN 0.488 nan 8.380 nan 0.000 0.428 374 K N -0.089 120.152 120.400 -0.265 0.000 2.166 374 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 374 K C 1.250 177.532 176.600 -0.530 0.000 1.052 374 K CA 0.826 56.834 56.287 -0.466 0.000 0.969 374 K CB 0.008 32.070 32.500 -0.730 0.000 0.761 374 K HN 0.391 nan 8.250 nan 0.000 0.459 375 H N 0.085 119.142 119.070 -0.022 0.000 2.695 375 H HA 0.258 4.814 4.556 -0.000 0.000 0.267 375 H C 0.463 175.786 175.328 -0.008 0.000 0.973 375 H CA 0.012 56.056 56.048 -0.007 0.000 1.223 375 H CB -0.095 29.666 29.762 -0.002 0.000 1.442 375 H HN 0.006 nan 8.280 nan 0.000 0.478 376 A N 2.716 125.557 122.820 0.034 0.000 2.550 376 A HA -0.062 4.258 4.320 -0.000 0.000 0.263 376 A C -0.128 177.475 177.584 0.032 0.000 1.065 376 A CA 0.017 52.033 52.037 -0.035 0.000 0.786 376 A CB -1.471 17.435 19.000 -0.157 0.000 0.985 376 A HN 0.307 nan 8.150 nan 0.000 0.518 377 F N 3.777 123.701 119.950 -0.043 0.000 2.607 377 F HA 0.250 4.777 4.527 -0.000 0.000 0.374 377 F C 0.953 176.753 175.800 0.001 0.000 1.104 377 F CA 1.394 59.387 58.000 -0.012 0.000 1.296 377 F CB 0.613 39.608 39.000 -0.008 0.000 1.085 377 F HN 0.512 nan 8.300 nan 0.000 0.584 378 S N 3.778 119.059 115.700 -0.699 0.000 2.475 378 S HA 0.555 5.025 4.470 -0.000 0.000 0.298 378 S C 0.631 174.974 174.600 -0.428 0.000 1.119 378 S CA -0.155 57.815 58.200 -0.383 0.000 1.085 378 S CB 1.221 64.281 63.200 -0.233 0.000 1.028 378 S HN 0.962 nan 8.310 nan 0.000 0.489 379 G N 2.897 111.714 108.800 0.028 0.000 3.233 379 G HA2 0.427 4.387 3.960 -0.000 0.000 0.234 379 G HA3 0.427 4.387 3.960 -0.000 0.000 0.234 379 G C 0.542 175.553 174.900 0.185 0.000 1.137 379 G CA -0.027 45.168 45.100 0.159 0.000 0.763 379 G HN 0.906 nan 8.290 nan 0.000 0.549 380 G N -0.070 108.851 108.800 0.201 0.000 2.547 380 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 380 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 380 G C 0.050 174.997 174.900 0.078 0.000 1.211 380 G CA -0.743 44.438 45.100 0.134 0.000 0.950 380 G HN 0.082 nan 8.290 nan 0.000 0.504 381 R N -0.464 120.102 120.500 0.110 0.000 2.649 381 R HA 0.145 4.485 4.340 -0.000 0.000 0.270 381 R C 0.708 177.045 176.300 0.060 0.000 1.105 381 R CA -0.183 55.957 56.100 0.067 0.000 1.193 381 R CB 0.304 30.652 30.300 0.081 0.000 1.120 381 R HN 0.603 nan 8.270 nan 0.000 0.561 382 D N -0.238 120.179 120.400 0.028 0.000 2.149 382 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 382 D C 0.458 176.762 176.300 0.007 0.000 0.972 382 D CA 1.381 55.385 54.000 0.006 0.000 0.835 382 D CB 0.161 40.961 40.800 -0.000 0.000 0.966 382 D HN 0.598 nan 8.370 nan 0.000 0.476 383 T N -2.342 112.228 114.554 0.026 0.000 2.940 383 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 383 T C 0.998 175.711 174.700 0.022 0.000 1.033 383 T CA -0.894 61.215 62.100 0.014 0.000 1.033 383 T CB 1.902 70.780 68.868 0.016 0.000 1.079 383 T HN -0.044 nan 8.240 nan 0.000 0.496 384 I N 0.992 121.556 120.570 -0.010 0.000 2.315 384 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 384 I C 2.539 178.656 176.117 -0.000 0.000 1.117 384 I CA 1.353 62.638 61.300 -0.026 0.000 1.404 384 I CB -0.124 37.844 38.000 -0.054 0.000 1.071 384 I HN 0.832 nan 8.210 nan 0.000 0.419 385 E N 0.219 120.415 120.200 -0.007 0.000 2.107 385 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 385 E C 1.835 178.416 176.600 -0.033 0.000 0.982 385 E CA 1.195 57.579 56.400 -0.026 0.000 0.809 385 E CB -0.623 29.061 29.700 -0.028 0.000 0.756 385 E HN 0.647 nan 8.360 nan 0.000 0.459 386 E N 0.382 120.599 120.200 0.029 0.000 2.152 386 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 386 E C 2.039 178.687 176.600 0.080 0.000 0.983 386 E CA 0.663 57.120 56.400 0.095 0.000 0.818 386 E CB -0.085 29.724 29.700 0.181 0.000 0.758 386 E HN 0.411 nan 8.360 nan 0.000 0.467 387 H N -0.009 119.038 119.070 -0.037 0.000 2.389 387 H HA 0.010 4.566 4.556 -0.000 0.000 0.299 387 H C 2.061 177.305 175.328 -0.140 0.000 1.081 387 H CA 1.336 57.329 56.048 -0.092 0.000 1.345 387 H CB 0.341 30.023 29.762 -0.134 0.000 1.393 387 H HN -0.058 nan 8.280 nan 0.000 0.520 388 R N 0.272 120.782 120.500 0.017 0.000 2.075 388 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 388 R C 2.376 178.561 176.300 -0.192 0.000 1.126 388 R CA 1.466 57.529 56.100 -0.061 0.000 0.963 388 R CB -0.629 29.633 30.300 -0.065 0.000 0.858 388 R HN 0.570 nan 8.270 nan 0.000 0.435 389 Q N -0.453 119.154 119.800 -0.321 0.000 2.046 389 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 389 Q C 1.285 176.862 176.000 -0.705 0.000 0.975 389 Q CA 1.566 57.005 55.803 -0.606 0.000 0.836 389 Q CB 0.095 28.262 28.738 -0.952 0.000 0.896 389 Q HN 0.308 nan 8.270 nan 0.000 0.428 390 F N -0.731 119.144 119.950 -0.124 0.000 2.678 390 F HA 0.355 4.882 4.527 -0.000 0.000 0.291 390 F C 1.157 176.823 175.800 -0.224 0.000 1.123 390 F CA 0.166 58.080 58.000 -0.144 0.000 1.395 390 F CB 0.730 39.657 39.000 -0.123 0.000 1.121 390 F HN 0.244 nan 8.300 nan 0.000 0.592 391 G N 0.457 109.110 108.800 -0.245 0.000 2.795 391 G HA2 0.098 4.058 3.960 -0.000 0.000 0.664 391 G HA3 0.098 4.058 3.960 -0.000 0.000 0.664 391 G C -0.018 174.490 174.900 -0.652 0.000 1.381 391 G CA -0.830 43.983 45.100 -0.479 0.000 0.853 391 G HN 0.579 nan 8.290 nan 0.000 0.545 392 G N -0.892 107.424 108.800 -0.807 0.000 2.477 392 G HA2 0.552 4.512 3.960 -0.000 0.000 0.304 392 G HA3 0.552 4.512 3.960 -0.000 0.000 0.304 392 G C -0.096 174.777 174.900 -0.045 0.000 1.175 392 G CA 0.123 44.871 45.100 -0.587 0.000 0.907 392 G HN 1.023 nan 8.290 nan 0.000 0.509 393 N N 0.040 118.829 118.700 0.149 0.000 2.485 393 N HA 0.204 4.944 4.740 -0.000 0.000 0.243 393 N C 1.006 176.656 175.510 0.232 0.000 0.987 393 N CA -0.670 52.470 53.050 0.151 0.000 0.940 393 N CB 0.775 39.331 38.487 0.116 0.000 1.122 393 N HN 0.280 nan 8.380 nan 0.000 0.509 394 C N 2.113 121.521 119.300 0.180 0.000 2.432 394 C HA -0.049 4.411 4.460 -0.000 0.000 0.280 394 C C 1.857 177.040 174.990 0.321 0.000 1.353 394 C CA 0.382 59.518 59.018 0.196 0.000 1.766 394 C CB -0.652 27.098 27.740 0.017 0.000 1.924 394 C HN 0.781 nan 8.230 nan 0.000 0.509 395 D N 0.757 121.279 120.400 0.203 0.000 2.117 395 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 395 D C 2.118 178.500 176.300 0.135 0.000 0.987 395 D CA 1.897 55.986 54.000 0.149 0.000 0.829 395 D CB -0.366 40.485 40.800 0.087 0.000 0.961 395 D HN 0.526 nan 8.370 nan 0.000 0.460 396 V N -1.753 118.258 119.914 0.163 0.000 3.650 396 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 396 V C 0.546 176.810 176.094 0.283 0.000 1.281 396 V CA -0.125 62.282 62.300 0.178 0.000 1.120 396 V CB 0.158 32.107 31.823 0.210 0.000 0.856 396 V HN -0.139 nan 8.190 nan 0.000 0.443 397 D N 0.945 121.506 120.400 0.268 0.000 2.339 397 D HA 0.146 4.786 4.640 -0.000 0.000 0.256 397 D C 1.207 177.623 176.300 0.194 0.000 1.214 397 D CA 0.253 54.398 54.000 0.242 0.000 0.877 397 D CB 2.073 42.944 40.800 0.119 0.000 1.111 397 D HN 0.159 nan 8.370 nan 0.000 0.478 398 V N 3.606 123.634 119.914 0.190 0.000 2.515 398 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 398 V C 2.360 178.456 176.094 0.003 0.000 1.058 398 V CA 1.558 63.917 62.300 0.097 0.000 1.064 398 V CB -0.402 31.460 31.823 0.064 0.000 0.675 398 V HN 0.528 nan 8.190 nan 0.000 0.461 399 S N -0.148 115.524 115.700 -0.047 0.000 2.402 399 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 399 S C 1.791 176.437 174.600 0.076 0.000 1.021 399 S CA 1.440 59.586 58.200 -0.090 0.000 0.974 399 S CB -0.497 62.648 63.200 -0.091 0.000 0.800 399 S HN 0.653 nan 8.310 nan 0.000 0.484 400 F N 1.707 121.606 119.950 -0.085 0.000 2.206 400 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 400 F C 2.229 178.068 175.800 0.065 0.000 1.090 400 F CA 0.803 58.762 58.000 -0.068 0.000 1.323 400 F CB -0.181 38.715 39.000 -0.173 0.000 1.028 400 F HN 0.077 nan 8.300 nan 0.000 0.492 401 M N -0.785 118.774 119.600 -0.068 0.000 2.117 401 M HA -0.252 4.228 4.480 -0.000 0.000 0.262 401 M C 1.936 178.344 176.300 0.179 0.000 1.065 401 M CA 1.711 56.967 55.300 -0.074 0.000 1.114 401 M CB -0.683 31.951 32.600 0.057 0.000 1.361 401 M HN 0.170 nan 8.290 nan 0.000 0.408 402 Y N 0.573 120.906 120.300 0.053 0.000 2.207 402 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 402 Y C 2.126 178.259 175.900 0.389 0.000 1.156 402 Y CA 1.283 59.560 58.100 0.294 0.000 1.182 402 Y CB -0.735 37.882 38.460 0.262 0.000 0.979 402 Y HN 0.181 nan 8.280 nan 0.000 0.521 403 L N -1.294 120.120 121.223 0.318 0.000 2.046 403 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 403 L C 2.350 179.263 176.870 0.071 0.000 1.077 403 L CA 1.717 56.681 54.840 0.208 0.000 0.747 403 L CB -0.867 41.284 42.059 0.154 0.000 0.896 403 L HN 0.149 nan 8.230 nan 0.000 0.432 404 T N -0.264 114.202 114.554 -0.148 0.000 2.685 404 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 404 T C 1.517 176.107 174.700 -0.184 0.000 1.034 404 T CA 1.826 63.758 62.100 -0.281 0.000 1.149 404 T CB -0.288 68.284 68.868 -0.494 0.000 0.860 404 T HN 0.141 nan 8.240 nan 0.000 0.449 405 F N -0.221 119.694 119.950 -0.059 0.000 2.118 405 F HA 0.184 4.711 4.527 -0.000 0.000 0.293 405 F C 1.655 177.350 175.800 -0.175 0.000 1.102 405 F CA 0.807 58.748 58.000 -0.098 0.000 1.247 405 F CB -0.329 38.341 39.000 -0.550 0.000 1.017 405 F HN 0.155 nan 8.300 nan 0.000 0.475 406 F N -1.059 119.137 119.950 0.409 0.000 2.721 406 F HA 0.232 4.759 4.527 -0.000 0.000 0.301 406 F C 0.426 176.243 175.800 0.029 0.000 1.096 406 F CA -0.330 57.806 58.000 0.226 0.000 1.308 406 F CB -0.126 39.010 39.000 0.228 0.000 1.086 406 F HN -0.240 nan 8.300 nan 0.000 0.587 407 L N 1.340 122.631 121.223 0.114 0.000 2.283 407 L HA 0.241 4.581 4.340 -0.000 0.000 0.287 407 L C 1.055 177.778 176.870 -0.245 0.000 1.073 407 L CA 0.075 54.907 54.840 -0.013 0.000 0.822 407 L CB 0.366 42.444 42.059 0.031 0.000 1.186 407 L HN 0.109 nan 8.230 nan 0.000 0.436 408 E N 1.567 121.573 120.200 -0.322 0.000 2.152 408 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 408 E C 0.007 176.407 176.600 -0.333 0.000 0.983 408 E CA 0.486 56.561 56.400 -0.542 0.000 0.818 408 E CB 0.220 29.665 29.700 -0.424 0.000 0.758 408 E HN 0.643 nan 8.360 nan 0.000 0.467 409 D N 0.863 121.155 120.400 -0.180 0.000 2.358 409 D HA -0.043 4.597 4.640 -0.000 0.000 0.258 409 D C -0.081 176.164 176.300 -0.091 0.000 1.223 409 D CA 0.034 53.967 54.000 -0.112 0.000 0.886 409 D CB 1.029 41.792 40.800 -0.062 0.000 1.120 409 D HN -0.089 nan 8.370 nan 0.000 0.482 410 D N 2.445 122.794 120.400 -0.085 0.000 2.219 410 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 410 D C 1.089 177.376 176.300 -0.021 0.000 0.970 410 D CA 0.814 54.780 54.000 -0.056 0.000 0.851 410 D CB 0.359 41.127 40.800 -0.053 0.000 0.943 410 D HN 0.454 nan 8.370 nan 0.000 0.488 411 D N 0.322 120.710 120.400 -0.019 0.000 2.120 411 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 411 D C 1.859 178.164 176.300 0.007 0.000 0.972 411 D CA 0.714 54.712 54.000 -0.004 0.000 0.837 411 D CB -0.034 40.762 40.800 -0.008 0.000 0.989 411 D HN 0.186 nan 8.370 nan 0.000 0.469 412 K N 0.422 120.824 120.400 0.004 0.000 2.103 412 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 412 K C 2.113 178.739 176.600 0.044 0.000 1.048 412 K CA 0.494 56.791 56.287 0.017 0.000 0.930 412 K CB -0.131 32.375 32.500 0.011 0.000 0.716 412 K HN 0.040 nan 8.250 nan 0.000 0.444 413 L N 1.532 122.786 121.223 0.052 0.000 2.093 413 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 413 L C 2.287 179.243 176.870 0.143 0.000 1.085 413 L CA 1.744 56.657 54.840 0.121 0.000 0.755 413 L CB -0.232 41.879 42.059 0.087 0.000 0.904 413 L HN 0.060 nan 8.230 nan 0.000 0.435 414 E N -0.657 119.591 120.200 0.081 0.000 2.150 414 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 414 E C 2.130 178.750 176.600 0.034 0.000 0.985 414 E CA 1.350 57.788 56.400 0.064 0.000 0.814 414 E CB -0.172 29.550 29.700 0.038 0.000 0.752 414 E HN 0.616 nan 8.360 nan 0.000 0.466 415 Q N 0.355 120.172 119.800 0.028 0.000 2.020 415 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 415 Q C 2.121 178.125 176.000 0.006 0.000 0.982 415 Q CA 2.165 57.977 55.803 0.015 0.000 0.838 415 Q CB -0.359 28.389 28.738 0.016 0.000 0.899 415 Q HN 0.461 nan 8.270 nan 0.000 0.423 416 I N 0.129 120.708 120.570 0.015 0.000 2.163 416 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 416 I C 2.717 178.748 176.117 -0.143 0.000 1.085 416 I CA 1.536 62.827 61.300 -0.015 0.000 1.347 416 I CB -0.534 37.492 38.000 0.043 0.000 1.044 416 I HN 0.302 nan 8.210 nan 0.000 0.408 417 R N 1.630 122.017 120.500 -0.188 0.000 2.080 417 R HA -0.241 4.099 4.340 -0.000 0.000 0.236 417 R C 2.630 178.833 176.300 -0.163 0.000 1.137 417 R CA 2.533 58.409 56.100 -0.373 0.000 0.943 417 R CB -0.338 29.912 30.300 -0.083 0.000 0.846 417 R HN 0.309 nan 8.270 nan 0.000 0.431 418 K N 1.197 121.559 120.400 -0.062 0.000 2.009 418 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 418 K C 1.746 178.333 176.600 -0.022 0.000 1.049 418 K CA 2.020 58.288 56.287 -0.031 0.000 0.929 418 K CB -1.004 31.488 32.500 -0.013 0.000 0.714 418 K HN 0.359 nan 8.250 nan 0.000 0.440 419 D N -1.428 118.969 120.400 -0.006 0.000 2.178 419 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 419 D C 1.754 178.081 176.300 0.045 0.000 0.974 419 D CA 1.023 55.031 54.000 0.014 0.000 0.841 419 D CB -0.242 40.572 40.800 0.023 0.000 0.953 419 D HN 0.591 nan 8.370 nan 0.000 0.478 420 Y N 1.484 121.729 120.300 -0.091 0.000 2.314 420 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 420 Y C 2.263 178.105 175.900 -0.097 0.000 1.129 420 Y CA 1.336 59.401 58.100 -0.057 0.000 1.201 420 Y CB -0.098 38.267 38.460 -0.159 0.000 0.999 420 Y HN -0.125 nan 8.280 nan 0.000 0.541 421 T N -0.834 113.720 114.554 -0.000 0.000 2.821 421 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 421 T C 2.049 176.685 174.700 -0.107 0.000 1.046 421 T CA 1.659 63.724 62.100 -0.058 0.000 1.139 421 T CB -0.475 68.374 68.868 -0.031 0.000 0.871 421 T HN 0.514 nan 8.240 nan 0.000 0.454 422 S N 0.334 115.984 115.700 -0.083 0.000 2.436 422 S HA 0.314 4.784 4.470 -0.000 0.000 0.228 422 S C 2.011 176.541 174.600 -0.118 0.000 1.014 422 S CA 0.830 58.981 58.200 -0.083 0.000 0.950 422 S CB -0.213 62.956 63.200 -0.051 0.000 0.784 422 S HN 0.719 nan 8.310 nan 0.000 0.504 423 G N 0.576 109.299 108.800 -0.128 0.000 2.231 423 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.206 423 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.206 423 G C 1.068 175.992 174.900 0.041 0.000 0.996 423 G CA 0.248 45.298 45.100 -0.083 0.000 0.645 423 G HN 1.013 nan 8.290 nan 0.000 0.498 424 A N -0.002 122.816 122.820 -0.003 0.000 1.873 424 A HA 0.304 4.624 4.320 -0.000 0.000 0.218 424 A C 1.572 179.162 177.584 0.010 0.000 1.193 424 A CA 2.056 54.092 52.037 -0.001 0.000 0.629 424 A CB -0.214 18.782 19.000 -0.006 0.000 0.826 424 A HN 1.130 nan 8.150 nan 0.000 0.447 425 M N 0.214 119.840 119.600 0.042 0.000 2.277 425 M HA 0.548 5.028 4.480 -0.000 0.000 0.350 425 M C -1.256 175.053 176.300 0.015 0.000 1.180 425 M CA -0.288 55.049 55.300 0.061 0.000 1.103 425 M CB 0.756 33.438 32.600 0.137 0.000 1.577 425 M HN 0.286 nan 8.290 nan 0.000 0.459 426 L N 2.398 123.570 121.223 -0.086 0.000 2.334 426 L HA 0.393 4.733 4.340 -0.000 0.000 0.270 426 L C 1.512 178.353 176.870 -0.047 0.000 1.018 426 L CA -0.616 54.014 54.840 -0.349 0.000 0.811 426 L CB 1.650 43.517 42.059 -0.321 0.000 1.271 426 L HN 0.882 nan 8.230 nan 0.000 0.443 427 T N -0.906 113.624 114.554 -0.039 0.000 2.803 427 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 427 T C 1.627 176.363 174.700 0.061 0.000 1.052 427 T CA 1.654 63.890 62.100 0.226 0.000 1.136 427 T CB -0.381 68.601 68.868 0.190 0.000 0.864 427 T HN 0.817 nan 8.240 nan 0.000 0.467 428 G N 0.443 109.232 108.800 -0.019 0.000 2.422 428 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 428 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 428 G C 1.530 176.424 174.900 -0.010 0.000 1.140 428 G CA 0.692 45.775 45.100 -0.027 0.000 0.775 428 G HN 0.644 nan 8.290 nan 0.000 0.545 429 E N -0.371 119.831 120.200 0.003 0.000 2.107 429 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 429 E C 2.403 179.022 176.600 0.031 0.000 0.982 429 E CA 0.050 56.459 56.400 0.015 0.000 0.809 429 E CB -0.094 29.617 29.700 0.018 0.000 0.756 429 E HN 0.335 nan 8.360 nan 0.000 0.459 430 L N 0.850 122.104 121.223 0.053 0.000 2.027 430 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 430 L C 2.250 179.123 176.870 0.004 0.000 1.074 430 L CA 1.325 56.175 54.840 0.017 0.000 0.745 430 L CB -0.060 41.957 42.059 -0.069 0.000 0.898 430 L HN 0.016 nan 8.230 nan 0.000 0.433 431 K N 0.076 120.472 120.400 -0.006 0.000 2.020 431 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 431 K C 2.122 178.716 176.600 -0.010 0.000 1.050 431 K CA 1.562 57.836 56.287 -0.022 0.000 0.929 431 K CB -0.171 32.308 32.500 -0.034 0.000 0.714 431 K HN 0.056 nan 8.250 nan 0.000 0.443 432 K N -0.176 120.222 120.400 -0.004 0.000 2.152 432 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 432 K C 1.984 178.591 176.600 0.012 0.000 1.048 432 K CA 1.294 57.581 56.287 -0.000 0.000 0.933 432 K CB -0.130 32.369 32.500 -0.001 0.000 0.721 432 K HN 0.214 nan 8.250 nan 0.000 0.447 433 A N 1.502 124.335 122.820 0.022 0.000 1.858 433 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 433 A C 2.112 179.726 177.584 0.050 0.000 1.190 433 A CA 1.148 53.208 52.037 0.038 0.000 0.617 433 A CB -0.645 18.385 19.000 0.050 0.000 0.827 433 A HN 0.342 nan 8.150 nan 0.000 0.443 434 L N -0.170 121.084 121.223 0.053 0.000 2.046 434 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 434 L C 2.397 179.293 176.870 0.044 0.000 1.077 434 L CA 1.553 56.437 54.840 0.072 0.000 0.747 434 L CB -0.318 41.770 42.059 0.049 0.000 0.896 434 L HN 0.444 nan 8.230 nan 0.000 0.432 435 I N -0.489 120.089 120.570 0.014 0.000 2.361 435 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 435 I C 2.049 178.171 176.117 0.009 0.000 1.133 435 I CA 1.258 62.559 61.300 0.003 0.000 1.413 435 I CB -0.338 37.658 38.000 -0.007 0.000 1.073 435 I HN 0.333 nan 8.210 nan 0.000 0.424 436 E N 0.206 120.416 120.200 0.017 0.000 2.358 436 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 436 E C 2.083 178.697 176.600 0.023 0.000 1.010 436 E CA 0.391 56.801 56.400 0.017 0.000 0.856 436 E CB 0.360 30.070 29.700 0.018 0.000 0.795 436 E HN 0.279 nan 8.360 nan 0.000 0.504 437 V N 0.275 120.210 119.914 0.034 0.000 2.685 437 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 437 V C 1.908 178.007 176.094 0.009 0.000 1.054 437 V CA 0.792 63.119 62.300 0.045 0.000 1.076 437 V CB -0.016 31.866 31.823 0.098 0.000 0.725 437 V HN 0.280 nan 8.190 nan 0.000 0.467 438 L N -0.483 120.730 121.223 -0.018 0.000 2.179 438 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 438 L C 2.625 179.464 176.870 -0.052 0.000 1.096 438 L CA 1.172 55.962 54.840 -0.083 0.000 0.779 438 L CB -0.442 41.572 42.059 -0.076 0.000 0.922 438 L HN 0.372 nan 8.230 nan 0.000 0.443 439 Q N 0.283 120.072 119.800 -0.018 0.000 2.050 439 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 439 Q C -0.497 175.503 176.000 0.001 0.000 0.980 439 Q CA 1.596 57.396 55.803 -0.006 0.000 0.840 439 Q CB -0.995 27.745 28.738 0.002 0.000 0.898 439 Q HN 0.453 nan 8.270 nan 0.000 0.424 440 P HA -0.169 nan 4.420 nan 0.000 0.217 440 P C 1.563 178.874 177.300 0.018 0.000 1.151 440 P CA 1.010 64.118 63.100 0.014 0.000 0.828 440 P CB -0.022 31.689 31.700 0.017 0.000 0.788 441 L N -0.343 120.884 121.223 0.006 0.000 1.970 441 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 441 L C 2.654 179.533 176.870 0.015 0.000 1.071 441 L CA 1.811 56.657 54.840 0.009 0.000 0.751 441 L CB -0.850 41.185 42.059 -0.041 0.000 0.889 441 L HN -0.234 nan 8.230 nan 0.000 0.432 442 I N -0.228 120.329 120.570 -0.022 0.000 2.394 442 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 442 I C 2.597 178.749 176.117 0.058 0.000 1.136 442 I CA 1.013 62.310 61.300 -0.004 0.000 1.425 442 I CB -0.506 37.473 38.000 -0.035 0.000 1.079 442 I HN 0.418 nan 8.210 nan 0.000 0.425 443 A N 0.128 122.973 122.820 0.042 0.000 1.929 443 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 443 A C 2.309 179.925 177.584 0.053 0.000 1.176 443 A CA 1.377 53.441 52.037 0.046 0.000 0.628 443 A CB -0.477 18.541 19.000 0.029 0.000 0.816 443 A HN 0.463 nan 8.150 nan 0.000 0.444 444 E N -0.817 119.416 120.200 0.056 0.000 2.110 444 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 444 E C 1.938 178.573 176.600 0.058 0.000 0.988 444 E CA 1.107 57.536 56.400 0.048 0.000 0.804 444 E CB -0.360 29.369 29.700 0.049 0.000 0.745 444 E HN 0.801 nan 8.360 nan 0.000 0.458 445 H N 0.645 119.712 119.070 -0.005 0.000 2.321 445 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 445 H C 2.030 177.351 175.328 -0.011 0.000 1.087 445 H CA 2.021 58.061 56.048 -0.012 0.000 1.319 445 H CB 0.158 29.909 29.762 -0.018 0.000 1.379 445 H HN 0.226 nan 8.280 nan 0.000 0.501 446 Q N 0.164 120.033 119.800 0.114 0.000 2.096 446 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 446 Q C 2.525 178.512 176.000 -0.021 0.000 0.982 446 Q CA 1.912 57.746 55.803 0.053 0.000 0.850 446 Q CB -0.148 28.631 28.738 0.069 0.000 0.901 446 Q HN 0.562 nan 8.270 nan 0.000 0.422 447 A N 0.620 123.432 122.820 -0.014 0.000 1.858 447 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 447 A C 1.983 179.539 177.584 -0.047 0.000 1.190 447 A CA 1.750 53.775 52.037 -0.020 0.000 0.617 447 A CB -0.456 18.541 19.000 -0.005 0.000 0.827 447 A HN 0.253 nan 8.150 nan 0.000 0.443 448 R N -1.119 119.333 120.500 -0.080 0.000 2.075 448 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 448 R C 2.426 178.649 176.300 -0.128 0.000 1.126 448 R CA 1.290 57.332 56.100 -0.095 0.000 0.963 448 R CB -0.303 29.927 30.300 -0.116 0.000 0.858 448 R HN 0.473 nan 8.270 nan 0.000 0.435 449 R N 1.060 121.431 120.500 -0.215 0.000 2.249 449 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 449 R C 1.755 178.003 176.300 -0.086 0.000 1.121 449 R CA 1.208 57.192 56.100 -0.193 0.000 0.997 449 R CB 0.047 30.206 30.300 -0.235 0.000 0.867 449 R HN 0.115 nan 8.270 nan 0.000 0.465 450 K N -0.023 120.341 120.400 -0.060 0.000 2.211 450 K HA -0.078 4.242 4.320 -0.000 0.000 0.201 450 K C 1.220 177.811 176.600 -0.016 0.000 1.052 450 K CA 0.794 57.064 56.287 -0.028 0.000 0.973 450 K CB 0.311 32.801 32.500 -0.017 0.000 0.766 450 K HN -0.057 nan 8.250 nan 0.000 0.466 451 E N 0.567 120.756 120.200 -0.018 0.000 2.418 451 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 451 E C -0.247 176.363 176.600 0.016 0.000 1.026 451 E CA 0.098 56.499 56.400 0.001 0.000 0.862 451 E CB 0.399 30.101 29.700 0.003 0.000 0.799 451 E HN -0.020 nan 8.360 nan 0.000 0.518 452 V N 2.043 121.961 119.914 0.008 0.000 2.372 452 V HA 0.131 4.251 4.120 -0.000 0.000 0.261 452 V C 0.649 176.764 176.094 0.035 0.000 1.055 452 V CA 0.226 62.548 62.300 0.036 0.000 0.930 452 V CB 0.273 32.105 31.823 0.015 0.000 1.031 452 V HN 0.369 nan 8.190 nan 0.000 0.479 453 T N 2.825 117.409 114.554 0.050 0.000 3.018 453 T HA 0.217 4.567 4.350 -0.000 0.000 0.338 453 T C 0.679 175.409 174.700 0.050 0.000 1.208 453 T CA 0.621 62.746 62.100 0.041 0.000 0.963 453 T CB 0.480 69.372 68.868 0.039 0.000 1.697 453 T HN 0.554 nan 8.240 nan 0.000 0.560 454 D N -0.139 120.289 120.400 0.046 0.000 2.394 454 D HA 0.198 4.838 4.640 -0.000 0.000 0.226 454 D C 2.397 178.734 176.300 0.062 0.000 0.990 454 D CA 1.126 55.157 54.000 0.051 0.000 0.902 454 D CB -0.527 40.297 40.800 0.040 0.000 1.038 454 D HN 0.799 nan 8.370 nan 0.000 0.499 455 E N 0.855 121.086 120.200 0.051 0.000 2.516 455 E HA -0.027 4.323 4.350 -0.000 0.000 0.199 455 E C 1.657 178.286 176.600 0.047 0.000 1.069 455 E CA 0.512 56.938 56.400 0.045 0.000 0.876 455 E CB -0.590 29.128 29.700 0.031 0.000 0.843 455 E HN 0.193 nan 8.360 nan 0.000 0.530 456 I N -0.197 120.418 120.570 0.076 0.000 2.729 456 I HA -0.066 4.104 4.170 -0.000 0.000 0.256 456 I C 2.479 178.730 176.117 0.223 0.000 1.115 456 I CA 0.730 62.095 61.300 0.109 0.000 1.446 456 I CB -0.350 37.743 38.000 0.154 0.000 1.176 456 I HN 0.242 nan 8.210 nan 0.000 0.446 457 V N 1.826 121.876 119.914 0.226 0.000 2.307 457 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 457 V C 2.600 178.824 176.094 0.216 0.000 1.045 457 V CA 2.061 64.519 62.300 0.263 0.000 1.024 457 V CB -0.987 30.907 31.823 0.119 0.000 0.651 457 V HN 0.381 nan 8.190 nan 0.000 0.449 458 K N 0.890 121.373 120.400 0.138 0.000 2.059 458 K HA -0.302 4.018 4.320 -0.000 0.000 0.212 458 K C 2.158 178.830 176.600 0.121 0.000 1.050 458 K CA 2.441 58.800 56.287 0.120 0.000 0.927 458 K CB -0.388 32.164 32.500 0.088 0.000 0.714 458 K HN 0.541 nan 8.250 nan 0.000 0.447 459 E N -1.040 119.201 120.200 0.069 0.000 2.150 459 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 459 E C 1.688 178.288 176.600 0.000 0.000 0.985 459 E CA 1.065 57.460 56.400 -0.007 0.000 0.814 459 E CB -0.072 29.554 29.700 -0.124 0.000 0.752 459 E HN 0.378 nan 8.360 nan 0.000 0.466 460 F N 0.122 120.126 119.950 0.089 0.000 2.206 460 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 460 F C 2.288 178.154 175.800 0.110 0.000 1.090 460 F CA 0.947 58.999 58.000 0.088 0.000 1.323 460 F CB -0.049 38.965 39.000 0.023 0.000 1.028 460 F HN 0.054 nan 8.300 nan 0.000 0.492 461 M N -1.187 118.582 119.600 0.281 0.000 2.506 461 M HA 0.016 4.496 4.480 -0.000 0.000 0.260 461 M C 0.461 176.979 176.300 0.364 0.000 1.104 461 M CA 0.711 56.135 55.300 0.208 0.000 1.112 461 M CB -1.073 31.625 32.600 0.164 0.000 1.401 461 M HN -0.211 nan 8.290 nan 0.000 0.473 462 T N 5.141 119.882 114.554 0.312 0.000 2.738 462 T HA 0.171 4.521 4.350 -0.000 0.000 0.293 462 T C -2.238 172.631 174.700 0.283 0.000 0.913 462 T CA -0.926 61.334 62.100 0.267 0.000 1.103 462 T CB 0.353 69.310 68.868 0.149 0.000 0.880 462 T HN 0.159 nan 8.240 nan 0.000 0.526 463 P HA 0.091 nan 4.420 nan 0.000 0.262 463 P C -0.182 177.059 177.300 -0.097 0.000 1.199 463 P CA 0.041 63.036 63.100 -0.175 0.000 0.763 463 P CB 0.546 32.215 31.700 -0.051 0.000 0.790 464 R N 1.646 122.054 120.500 -0.154 0.000 2.844 464 R HA 0.501 4.841 4.340 -0.000 0.000 0.264 464 R C -0.965 175.309 176.300 -0.044 0.000 1.077 464 R CA -1.182 54.886 56.100 -0.053 0.000 0.953 464 R CB 0.982 31.280 30.300 -0.003 0.000 1.272 464 R HN 0.138 nan 8.270 nan 0.000 0.447 465 K N 0.878 121.278 120.400 -0.001 0.000 2.185 465 K HA 0.378 4.698 4.320 -0.000 0.000 0.271 465 K C -0.400 176.234 176.600 0.056 0.000 1.013 465 K CA -0.278 56.029 56.287 0.032 0.000 0.943 465 K CB 0.658 33.167 32.500 0.014 0.000 0.998 465 K HN 0.447 nan 8.250 nan 0.000 0.468 466 L N 0.093 121.389 121.223 0.121 0.000 2.426 466 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 466 L C -0.325 176.588 176.870 0.072 0.000 1.233 466 L CA -1.065 53.870 54.840 0.159 0.000 1.267 466 L CB 1.612 43.843 42.059 0.287 0.000 1.814 466 L HN 0.467 nan 8.230 nan 0.000 0.561 467 S N -0.454 115.340 115.700 0.156 0.000 2.571 467 S HA 0.804 5.274 4.470 -0.000 0.000 0.284 467 S C -1.067 173.645 174.600 0.186 0.000 1.128 467 S CA -0.534 57.651 58.200 -0.025 0.000 0.970 467 S CB 1.697 64.893 63.200 -0.005 0.000 1.039 467 S HN 0.537 nan 8.310 nan 0.000 0.485 468 F N -0.281 119.640 119.950 -0.048 0.000 4.454 468 F HA 0.570 5.097 4.527 -0.000 0.000 0.336 468 F C -0.555 175.216 175.800 -0.048 0.000 1.035 468 F CA -1.060 56.907 58.000 -0.055 0.000 0.840 468 F CB -0.054 38.882 39.000 -0.107 0.000 1.909 468 F HN 0.377 nan 8.300 nan 0.000 0.502 469 D N 0.000 120.547 120.400 0.245 0.000 6.856 469 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 469 D CA 0.000 54.044 54.000 0.072 0.000 0.868 469 D CB 0.000 40.846 40.800 0.077 0.000 0.688 469 D HN 0.000 nan 8.370 nan 0.000 0.683