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 2fm5_1_A DATA FIRST_RESID 79 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ 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 79 I HA 0.000 nan 4.170 nan 0.000 0.288 79 I C 0.000 176.098 176.117 -0.032 0.000 1.063 79 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 79 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 80 P HA 0.383 nan 4.420 nan 0.000 0.318 80 P C -1.097 176.169 177.300 -0.056 0.000 1.309 80 P CA -0.047 63.039 63.100 -0.023 0.000 0.736 80 P CB 0.465 32.163 31.700 -0.003 0.000 1.440 81 R N -2.779 117.693 120.500 -0.048 0.000 2.536 81 R HA 0.439 4.774 4.340 -0.007 0.000 0.269 81 R C -0.923 175.374 176.300 -0.005 0.000 1.113 81 R CA -0.759 55.255 56.100 -0.143 0.000 0.948 81 R CB 0.053 30.257 30.300 -0.161 0.000 1.237 81 R HN 0.181 nan 8.270 nan 0.000 0.441 82 F N 1.766 121.717 119.950 0.003 0.000 3.079 82 F HA -0.243 4.280 4.527 -0.007 0.000 0.285 82 F C 1.453 177.256 175.800 0.004 0.000 0.819 82 F CA 2.031 60.033 58.000 0.003 0.000 1.067 82 F CB -1.650 37.351 39.000 0.003 0.000 1.263 82 F HN 1.232 nan 8.300 nan 0.000 0.458 83 G N -1.559 107.322 108.800 0.135 0.000 2.176 83 G HA2 -0.123 3.832 3.960 -0.007 0.000 0.253 83 G HA3 -0.123 3.832 3.960 -0.007 0.000 0.253 83 G C -0.061 174.886 174.900 0.078 0.000 0.979 83 G CA -0.023 45.131 45.100 0.090 0.000 0.641 83 G HN 0.771 nan 8.290 nan 0.000 0.530 84 V N 0.729 120.698 119.914 0.093 0.000 2.715 84 V HA 0.496 4.612 4.120 -0.007 0.000 0.310 84 V C 0.723 176.849 176.094 0.054 0.000 1.054 84 V CA -1.188 61.155 62.300 0.072 0.000 0.928 84 V CB 1.859 33.732 31.823 0.084 0.000 1.007 84 V HN 0.350 nan 8.190 nan 0.000 0.437 85 K N 1.718 122.142 120.400 0.040 0.000 2.469 85 K HA 0.257 4.573 4.320 -0.007 0.000 0.274 85 K C 0.600 177.217 176.600 0.029 0.000 0.983 85 K CA -0.016 56.288 56.287 0.029 0.000 0.974 85 K CB 0.291 32.806 32.500 0.025 0.000 0.913 85 K HN 0.925 nan 8.250 nan 0.000 0.493 86 T N -1.239 113.326 114.554 0.019 0.000 2.770 86 T HA 0.080 4.426 4.350 -0.007 0.000 0.281 86 T C 1.089 175.799 174.700 0.016 0.000 0.981 86 T CA -0.615 61.495 62.100 0.017 0.000 0.955 86 T CB 0.758 69.629 68.868 0.005 0.000 1.060 86 T HN 0.579 nan 8.240 nan 0.000 0.531 87 E N 0.138 120.346 120.200 0.015 0.000 2.038 87 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 87 E C 2.511 179.117 176.600 0.010 0.000 1.000 87 E CA 1.541 57.948 56.400 0.013 0.000 0.803 87 E CB -0.151 29.556 29.700 0.011 0.000 0.750 87 E HN 0.599 nan 8.360 nan 0.000 0.448 88 Q N 0.641 120.445 119.800 0.007 0.000 2.014 88 Q HA -0.252 4.084 4.340 -0.007 0.000 0.207 88 Q C 2.217 178.221 176.000 0.006 0.000 0.993 88 Q CA 1.645 57.451 55.803 0.005 0.000 0.850 88 Q CB -0.251 28.488 28.738 0.000 0.000 0.916 88 Q HN 0.368 nan 8.270 nan 0.000 0.417 89 E N 0.636 120.840 120.200 0.007 0.000 2.114 89 E HA -0.244 4.102 4.350 -0.007 0.000 0.199 89 E C 1.698 178.305 176.600 0.012 0.000 1.008 89 E CA 1.526 57.931 56.400 0.009 0.000 0.810 89 E CB -0.109 29.597 29.700 0.011 0.000 0.739 89 E HN 0.324 nan 8.360 nan 0.000 0.456 90 D N -0.224 120.184 120.400 0.013 0.000 2.117 90 D HA -0.132 4.503 4.640 -0.007 0.000 0.197 90 D C 1.860 178.167 176.300 0.011 0.000 0.987 90 D CA 0.924 54.932 54.000 0.013 0.000 0.829 90 D CB 0.155 40.964 40.800 0.015 0.000 0.961 90 D HN -0.032 nan 8.370 nan 0.000 0.460 91 V N 0.538 120.459 119.914 0.011 0.000 2.295 91 V HA -0.199 3.917 4.120 -0.007 0.000 0.246 91 V C 2.492 178.593 176.094 0.011 0.000 1.049 91 V CA 1.508 63.815 62.300 0.012 0.000 1.024 91 V CB -0.671 31.159 31.823 0.012 0.000 0.648 91 V HN 0.302 nan 8.190 nan 0.000 0.447 92 L N 1.189 122.417 121.223 0.009 0.000 2.012 92 L HA -0.130 4.206 4.340 -0.007 0.000 0.210 92 L C 2.458 179.331 176.870 0.004 0.000 1.073 92 L CA 2.513 57.357 54.840 0.007 0.000 0.748 92 L CB -1.124 40.938 42.059 0.005 0.000 0.891 92 L HN 0.220 nan 8.230 nan 0.000 0.431 93 A N -0.651 122.173 122.820 0.007 0.000 1.908 93 A HA -0.253 4.063 4.320 -0.007 0.000 0.218 93 A C 2.339 179.923 177.584 0.000 0.000 1.181 93 A CA 2.092 54.132 52.037 0.005 0.000 0.627 93 A CB -0.561 18.445 19.000 0.010 0.000 0.818 93 A HN 0.557 nan 8.150 nan 0.000 0.445 94 K N -0.610 119.790 120.400 0.001 0.000 2.097 94 K HA -0.107 4.209 4.320 -0.007 0.000 0.205 94 K C 1.963 178.555 176.600 -0.014 0.000 1.050 94 K CA 1.221 57.506 56.287 -0.003 0.000 0.938 94 K CB -0.076 32.425 32.500 0.003 0.000 0.718 94 K HN 0.387 nan 8.250 nan 0.000 0.442 95 E N 1.017 121.210 120.200 -0.011 0.000 2.072 95 E HA -0.124 4.222 4.350 -0.007 0.000 0.191 95 E C 1.944 178.519 176.600 -0.042 0.000 0.985 95 E CA 0.919 57.302 56.400 -0.028 0.000 0.801 95 E CB -0.111 29.588 29.700 -0.002 0.000 0.750 95 E HN 0.304 nan 8.360 nan 0.000 0.452 96 L N 0.968 122.176 121.223 -0.024 0.000 2.549 96 L HA -0.136 4.199 4.340 -0.007 0.000 0.230 96 L C 1.984 178.842 176.870 -0.019 0.000 1.162 96 L CA 0.621 55.447 54.840 -0.023 0.000 0.834 96 L CB -0.287 41.763 42.059 -0.015 0.000 0.947 96 L HN 0.084 nan 8.230 nan 0.000 0.452 97 E N -0.094 120.094 120.200 -0.020 0.000 2.338 97 E HA -0.168 4.178 4.350 -0.007 0.000 0.197 97 E C 0.653 177.246 176.600 -0.011 0.000 1.007 97 E CA 0.648 57.041 56.400 -0.012 0.000 0.849 97 E CB 0.110 29.803 29.700 -0.012 0.000 0.774 97 E HN 0.459 nan 8.360 nan 0.000 0.506 98 D N 0.084 120.464 120.400 -0.033 0.000 2.358 98 D HA -0.026 4.610 4.640 -0.007 0.000 0.224 98 D C 1.442 177.743 176.300 0.001 0.000 1.123 98 D CA 0.047 54.027 54.000 -0.033 0.000 0.833 98 D CB 0.671 41.410 40.800 -0.102 0.000 0.946 98 D HN -0.002 nan 8.370 nan 0.000 0.505 99 V N 1.256 121.182 119.914 0.020 0.000 2.568 99 V HA -0.218 3.898 4.120 -0.007 0.000 0.253 99 V C 1.128 177.320 176.094 0.162 0.000 1.072 99 V CA 1.575 63.909 62.300 0.056 0.000 1.084 99 V CB -0.170 31.668 31.823 0.025 0.000 0.676 99 V HN 0.171 nan 8.190 nan 0.000 0.469 100 N N 0.326 119.118 118.700 0.152 0.000 2.314 100 N HA 0.110 4.846 4.740 -0.007 0.000 0.200 100 N C 0.040 175.616 175.510 0.110 0.000 1.135 100 N CA 0.279 53.423 53.050 0.158 0.000 0.835 100 N CB 0.171 38.728 38.487 0.117 0.000 0.989 100 N HN 0.585 nan 8.380 nan 0.000 0.478 101 K N -0.201 120.263 120.400 0.106 0.000 2.259 101 K HA 0.190 4.506 4.320 -0.007 0.000 0.252 101 K C -0.550 176.154 176.600 0.173 0.000 0.936 101 K CA -0.722 55.638 56.287 0.122 0.000 0.810 101 K CB 1.961 34.502 32.500 0.068 0.000 1.143 101 K HN 0.060 nan 8.250 nan 0.000 0.427 102 W N 2.191 123.491 121.300 -0.001 0.000 2.308 102 W HA 0.106 4.761 4.660 -0.007 0.000 0.324 102 W C 0.432 176.954 176.519 0.004 0.000 1.387 102 W CA 1.499 58.842 57.345 -0.004 0.000 1.250 102 W CB 0.689 30.134 29.460 -0.025 0.000 1.257 102 W HN 0.977 nan 8.180 nan 0.000 0.554 103 G N 4.334 113.045 108.800 -0.148 0.000 2.143 103 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.175 103 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.175 103 G C -0.461 174.449 174.900 0.016 0.000 1.004 103 G CA -0.242 44.836 45.100 -0.038 0.000 0.671 103 G HN 0.619 nan 8.290 nan 0.000 0.512 104 L N 1.572 122.768 121.223 -0.045 0.000 2.543 104 L HA 0.293 4.629 4.340 -0.007 0.000 0.285 104 L C 0.963 177.871 176.870 0.062 0.000 1.236 104 L CA 0.316 55.129 54.840 -0.045 0.000 0.871 104 L CB -0.084 41.939 42.059 -0.061 0.000 1.121 104 L HN 0.363 nan 8.230 nan 0.000 0.501 105 H N 4.584 123.636 119.070 -0.031 0.000 3.195 105 H HA 0.022 4.573 4.556 -0.007 0.000 0.241 105 H C 1.232 176.523 175.328 -0.062 0.000 1.823 105 H CA -0.150 55.887 56.048 -0.019 0.000 1.466 105 H CB 0.396 30.156 29.762 -0.004 0.000 1.819 105 H HN 0.679 nan 8.280 nan 0.000 0.575 106 V N 1.922 121.815 119.914 -0.035 0.000 2.407 106 V HA -0.286 3.830 4.120 -0.007 0.000 0.248 106 V C 1.461 177.386 176.094 -0.281 0.000 1.055 106 V CA 1.776 63.956 62.300 -0.200 0.000 1.049 106 V CB -0.459 31.184 31.823 -0.300 0.000 0.662 106 V HN 0.534 nan 8.190 nan 0.000 0.455 107 F N 0.379 120.269 119.950 -0.100 0.000 2.206 107 F HA 0.004 4.527 4.527 -0.007 0.000 0.298 107 F C 2.569 178.313 175.800 -0.093 0.000 1.090 107 F CA 1.417 59.327 58.000 -0.150 0.000 1.323 107 F CB -0.539 38.314 39.000 -0.244 0.000 1.028 107 F HN 0.054 nan 8.300 nan 0.000 0.492 108 R N 0.189 120.752 120.500 0.106 0.000 2.075 108 R HA -0.097 4.239 4.340 -0.007 0.000 0.232 108 R C 2.241 178.563 176.300 0.036 0.000 1.126 108 R CA 1.411 57.550 56.100 0.065 0.000 0.963 108 R CB -0.672 29.684 30.300 0.094 0.000 0.858 108 R HN 0.322 nan 8.270 nan 0.000 0.435 109 I N 0.668 121.249 120.570 0.018 0.000 2.315 109 I HA -0.233 3.933 4.170 -0.007 0.000 0.248 109 I C 2.559 178.661 176.117 -0.024 0.000 1.117 109 I CA 1.011 62.306 61.300 -0.009 0.000 1.404 109 I CB -0.332 37.650 38.000 -0.031 0.000 1.071 109 I HN 0.169 nan 8.210 nan 0.000 0.419 110 A N 0.470 123.268 122.820 -0.035 0.000 1.902 110 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 110 A C 2.189 179.766 177.584 -0.012 0.000 1.181 110 A CA 1.636 53.651 52.037 -0.035 0.000 0.623 110 A CB -0.460 18.517 19.000 -0.038 0.000 0.818 110 A HN 0.427 nan 8.150 nan 0.000 0.443 111 E N -0.215 119.987 120.200 0.004 0.000 2.028 111 E HA -0.075 4.271 4.350 -0.007 0.000 0.190 111 E C 1.949 178.547 176.600 -0.003 0.000 0.984 111 E CA 0.998 57.399 56.400 0.002 0.000 0.800 111 E CB -0.276 29.426 29.700 0.005 0.000 0.758 111 E HN 0.582 nan 8.360 nan 0.000 0.448 112 L N 1.117 122.340 121.223 0.000 0.000 2.127 112 L HA -0.154 4.182 4.340 -0.007 0.000 0.211 112 L C 2.331 179.198 176.870 -0.006 0.000 1.089 112 L CA 1.242 56.081 54.840 -0.000 0.000 0.757 112 L CB -0.358 41.705 42.059 0.005 0.000 0.899 112 L HN 0.171 nan 8.230 nan 0.000 0.434 113 S N -0.749 114.945 115.700 -0.011 0.000 2.634 113 S HA 0.211 4.677 4.470 -0.007 0.000 0.221 113 S C 1.313 175.902 174.600 -0.018 0.000 0.952 113 S CA 0.166 58.357 58.200 -0.015 0.000 0.930 113 S CB 0.199 63.387 63.200 -0.021 0.000 0.780 113 S HN 0.507 nan 8.310 nan 0.000 0.498 114 G N 2.016 110.806 108.800 -0.016 0.000 2.246 114 G HA2 -0.348 3.607 3.960 -0.007 0.000 0.273 114 G HA3 -0.348 3.607 3.960 -0.007 0.000 0.273 114 G C 0.217 175.105 174.900 -0.019 0.000 1.055 114 G CA 0.099 45.188 45.100 -0.017 0.000 0.851 114 G HN 1.084 nan 8.290 nan 0.000 0.500 115 N N -1.350 117.339 118.700 -0.020 0.000 2.758 115 N HA -0.190 4.546 4.740 -0.007 0.000 0.248 115 N C 0.670 176.160 175.510 -0.033 0.000 1.076 115 N CA 1.672 54.708 53.050 -0.023 0.000 0.696 115 N CB -0.673 37.806 38.487 -0.014 0.000 0.979 115 N HN 0.793 nan 8.380 nan 0.000 0.550 116 R N -0.326 120.150 120.500 -0.039 0.000 2.834 116 R HA 0.193 4.529 4.340 -0.007 0.000 0.362 116 R C -1.760 174.505 176.300 -0.059 0.000 1.147 116 R CA -0.840 55.231 56.100 -0.048 0.000 1.125 116 R CB 0.857 31.132 30.300 -0.042 0.000 1.361 116 R HN 0.323 nan 8.270 nan 0.000 0.598 117 P HA -0.178 nan 4.420 nan 0.000 0.217 117 P C 1.359 178.599 177.300 -0.100 0.000 1.150 117 P CA 0.779 63.827 63.100 -0.087 0.000 0.832 117 P CB 0.384 32.016 31.700 -0.113 0.000 0.787 118 L N 0.060 121.207 121.223 -0.126 0.000 2.017 118 L HA -0.079 4.257 4.340 -0.007 0.000 0.208 118 L C 2.341 179.155 176.870 -0.092 0.000 1.073 118 L CA 2.271 57.029 54.840 -0.136 0.000 0.745 118 L CB -1.723 40.222 42.059 -0.190 0.000 0.894 118 L HN -0.084 nan 8.230 nan 0.000 0.432 119 T N -0.559 113.947 114.554 -0.080 0.000 2.674 119 T HA -0.178 4.167 4.350 -0.007 0.000 0.265 119 T C 1.953 176.637 174.700 -0.026 0.000 1.039 119 T CA 2.226 64.286 62.100 -0.067 0.000 1.150 119 T CB -0.597 68.228 68.868 -0.071 0.000 0.864 119 T HN 0.406 nan 8.240 nan 0.000 0.427 120 V N 0.304 120.207 119.914 -0.018 0.000 2.343 120 V HA -0.078 4.038 4.120 -0.007 0.000 0.247 120 V C 2.262 178.368 176.094 0.020 0.000 1.051 120 V CA 1.467 63.781 62.300 0.022 0.000 1.036 120 V CB -1.048 30.778 31.823 0.005 0.000 0.654 120 V HN 0.482 nan 8.190 nan 0.000 0.451 121 I N -0.741 119.816 120.570 -0.021 0.000 2.252 121 I HA -0.155 4.011 4.170 -0.007 0.000 0.245 121 I C 2.896 179.003 176.117 -0.018 0.000 1.102 121 I CA 1.762 63.040 61.300 -0.036 0.000 1.385 121 I CB -0.313 37.649 38.000 -0.063 0.000 1.064 121 I HN 0.264 nan 8.210 nan 0.000 0.414 122 M N -0.219 119.376 119.600 -0.009 0.000 2.086 122 M HA -0.250 4.225 4.480 -0.007 0.000 0.261 122 M C 2.487 178.817 176.300 0.050 0.000 1.067 122 M CA 1.894 57.205 55.300 0.017 0.000 1.116 122 M CB -1.404 31.151 32.600 -0.074 0.000 1.348 122 M HN 0.287 nan 8.290 nan 0.000 0.407 123 H N 0.322 119.343 119.070 -0.082 0.000 2.353 123 H HA -0.085 4.466 4.556 -0.007 0.000 0.300 123 H C 1.751 177.105 175.328 0.043 0.000 1.090 123 H CA 2.440 58.462 56.048 -0.045 0.000 1.327 123 H CB -0.285 29.446 29.762 -0.051 0.000 1.383 123 H HN 0.266 nan 8.280 nan 0.000 0.508 124 T N 0.720 115.225 114.554 -0.082 0.000 2.684 124 T HA -0.132 4.214 4.350 -0.007 0.000 0.267 124 T C 2.292 176.932 174.700 -0.100 0.000 1.036 124 T CA 1.727 63.743 62.100 -0.139 0.000 1.148 124 T CB -0.323 68.499 68.868 -0.076 0.000 0.863 124 T HN 0.291 nan 8.240 nan 0.000 0.436 125 I N -0.021 120.508 120.570 -0.068 0.000 2.226 125 I HA -0.135 4.031 4.170 -0.007 0.000 0.245 125 I C 2.056 178.209 176.117 0.061 0.000 1.100 125 I CA 1.266 62.489 61.300 -0.128 0.000 1.374 125 I CB -0.363 37.507 38.000 -0.218 0.000 1.057 125 I HN 0.131 nan 8.210 nan 0.000 0.413 126 F N 0.931 120.846 119.950 -0.059 0.000 2.134 126 F HA -0.222 4.300 4.527 -0.008 0.000 0.299 126 F C 2.727 178.520 175.800 -0.011 0.000 1.097 126 F CA 1.332 59.343 58.000 0.018 0.000 1.264 126 F CB -0.636 38.413 39.000 0.082 0.000 1.001 126 F HN 0.097 nan 8.300 nan 0.000 0.479 127 Q N -0.134 119.710 119.800 0.072 0.000 2.079 127 Q HA -0.211 4.125 4.340 -0.007 0.000 0.200 127 Q C 2.203 178.201 176.000 -0.004 0.000 0.974 127 Q CA 1.498 57.288 55.803 -0.021 0.000 0.840 127 Q CB -0.501 28.128 28.738 -0.181 0.000 0.898 127 Q HN 0.421 nan 8.270 nan 0.000 0.430 128 E N 1.114 121.308 120.200 -0.010 0.000 2.077 128 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 128 E C 1.298 177.924 176.600 0.044 0.000 0.989 128 E CA 1.217 57.628 56.400 0.018 0.000 0.800 128 E CB 0.067 29.779 29.700 0.021 0.000 0.746 128 E HN 0.154 nan 8.360 nan 0.000 0.452 129 R N 0.138 120.661 120.500 0.039 0.000 2.334 129 R HA 0.064 4.399 4.340 -0.007 0.000 0.220 129 R C -0.046 176.263 176.300 0.016 0.000 0.917 129 R CA 0.587 56.710 56.100 0.039 0.000 1.073 129 R CB 0.086 30.405 30.300 0.031 0.000 1.056 129 R HN 0.118 nan 8.270 nan 0.000 0.506 130 D N 0.401 120.814 120.400 0.022 0.000 2.751 130 D HA -0.190 4.446 4.640 -0.007 0.000 0.233 130 D C 0.459 176.774 176.300 0.024 0.000 1.149 130 D CA 0.482 54.496 54.000 0.023 0.000 0.682 130 D CB -0.898 39.905 40.800 0.006 0.000 1.068 130 D HN 0.289 nan 8.370 nan 0.000 0.429 131 L N -0.815 120.428 121.223 0.033 0.000 2.217 131 L HA -0.100 4.236 4.340 -0.007 0.000 0.211 131 L C 2.347 179.351 176.870 0.224 0.000 1.107 131 L CA 0.439 55.327 54.840 0.079 0.000 0.783 131 L CB -0.216 41.687 42.059 -0.259 0.000 0.919 131 L HN 0.208 nan 8.230 nan 0.000 0.442 132 L N -0.262 121.099 121.223 0.229 0.000 2.017 132 L HA -0.200 4.135 4.340 -0.007 0.000 0.208 132 L C 2.583 179.540 176.870 0.145 0.000 1.073 132 L CA 1.710 56.694 54.840 0.238 0.000 0.745 132 L CB -0.535 41.653 42.059 0.215 0.000 0.894 132 L HN 0.098 nan 8.230 nan 0.000 0.432 133 K N -0.954 119.492 120.400 0.077 0.000 2.025 133 K HA -0.097 4.218 4.320 -0.007 0.000 0.207 133 K C 2.097 178.670 176.600 -0.044 0.000 1.049 133 K CA 1.750 58.050 56.287 0.022 0.000 0.933 133 K CB -0.396 32.106 32.500 0.003 0.000 0.714 133 K HN 0.277 nan 8.250 nan 0.000 0.438 134 T N 0.713 115.191 114.554 -0.126 0.000 2.759 134 T HA -0.134 4.212 4.350 -0.007 0.000 0.269 134 T C 1.065 175.425 174.700 -0.567 0.000 1.042 134 T CA 1.377 63.242 62.100 -0.392 0.000 1.140 134 T CB -0.145 68.383 68.868 -0.567 0.000 0.864 134 T HN 0.094 nan 8.240 nan 0.000 0.455 135 F N 0.604 120.584 119.950 0.049 0.000 2.668 135 F HA 0.383 4.907 4.527 -0.006 0.000 0.301 135 F C 0.469 176.313 175.800 0.073 0.000 1.106 135 F CA -0.761 57.280 58.000 0.069 0.000 1.289 135 F CB 0.136 39.197 39.000 0.101 0.000 1.006 135 F HN -0.236 nan 8.300 nan 0.000 0.535 136 K N 1.367 121.855 120.400 0.146 0.000 3.311 136 K HA -0.204 4.111 4.320 -0.007 0.000 0.270 136 K C -0.424 176.253 176.600 0.128 0.000 0.927 136 K CA 0.578 56.932 56.287 0.112 0.000 0.706 136 K CB -1.966 30.582 32.500 0.082 0.000 1.418 136 K HN 0.432 nan 8.250 nan 0.000 0.459 137 I N 2.497 123.160 120.570 0.155 0.000 2.301 137 I HA 0.126 4.292 4.170 -0.007 0.000 0.292 137 I C -1.497 174.671 176.117 0.085 0.000 1.046 137 I CA -2.138 59.233 61.300 0.118 0.000 1.282 137 I CB 0.782 38.879 38.000 0.161 0.000 1.409 137 I HN -0.079 nan 8.210 nan 0.000 0.484 138 P HA -0.059 nan 4.420 nan 0.000 0.265 138 P C 0.887 178.206 177.300 0.032 0.000 1.193 138 P CA 0.105 63.228 63.100 0.038 0.000 0.765 138 P CB 1.559 33.272 31.700 0.021 0.000 0.823 139 V N 2.993 122.930 119.914 0.039 0.000 2.392 139 V HA -0.239 3.876 4.120 -0.007 0.000 0.249 139 V C 1.900 177.975 176.094 -0.033 0.000 1.059 139 V CA 2.703 65.018 62.300 0.025 0.000 1.051 139 V CB -0.907 30.944 31.823 0.046 0.000 0.658 139 V HN 0.627 nan 8.190 nan 0.000 0.455 140 D N -1.554 118.832 120.400 -0.023 0.000 2.178 140 D HA -0.151 4.485 4.640 -0.007 0.000 0.202 140 D C 1.946 178.227 176.300 -0.032 0.000 0.974 140 D CA 1.756 55.734 54.000 -0.036 0.000 0.841 140 D CB -0.869 39.919 40.800 -0.020 0.000 0.953 140 D HN 0.473 nan 8.370 nan 0.000 0.478 141 T N 0.994 115.536 114.554 -0.020 0.000 2.777 141 T HA -0.077 4.269 4.350 -0.007 0.000 0.266 141 T C 1.877 176.564 174.700 -0.021 0.000 1.040 141 T CA 0.859 62.949 62.100 -0.017 0.000 1.141 141 T CB -0.326 68.526 68.868 -0.027 0.000 0.868 141 T HN 0.077 nan 8.240 nan 0.000 0.444 142 L N 1.325 122.522 121.223 -0.044 0.000 2.017 142 L HA -0.025 4.311 4.340 -0.007 0.000 0.208 142 L C 2.041 178.867 176.870 -0.073 0.000 1.073 142 L CA 1.619 56.416 54.840 -0.071 0.000 0.745 142 L CB -0.735 41.277 42.059 -0.078 0.000 0.894 142 L HN 0.133 nan 8.230 nan 0.000 0.432 143 I N -0.553 119.949 120.570 -0.114 0.000 2.226 143 I HA -0.232 3.934 4.170 -0.007 0.000 0.245 143 I C 2.348 178.417 176.117 -0.079 0.000 1.100 143 I CA 1.601 62.816 61.300 -0.141 0.000 1.374 143 I CB -1.881 36.010 38.000 -0.182 0.000 1.057 143 I HN 0.309 nan 8.210 nan 0.000 0.413 144 T N 0.287 114.816 114.554 -0.041 0.000 2.777 144 T HA -0.220 4.125 4.350 -0.007 0.000 0.266 144 T C 1.877 176.573 174.700 -0.007 0.000 1.040 144 T CA 1.364 63.452 62.100 -0.020 0.000 1.141 144 T CB -0.526 68.341 68.868 -0.000 0.000 0.868 144 T HN 0.301 nan 8.240 nan 0.000 0.444 145 Y N 1.960 122.214 120.300 -0.076 0.000 2.145 145 Y HA -0.080 4.465 4.550 -0.009 0.000 0.286 145 Y C 2.017 177.885 175.900 -0.053 0.000 1.145 145 Y CA 1.073 59.134 58.100 -0.066 0.000 1.148 145 Y CB -0.622 37.779 38.460 -0.099 0.000 0.981 145 Y HN 0.102 nan 8.280 nan 0.000 0.507 146 L N -0.462 120.690 121.223 -0.119 0.000 2.013 146 L HA -0.331 4.005 4.340 -0.007 0.000 0.212 146 L C 2.594 179.350 176.870 -0.190 0.000 1.073 146 L CA 2.045 56.778 54.840 -0.179 0.000 0.753 146 L CB -0.631 41.364 42.059 -0.107 0.000 0.890 146 L HN 0.346 nan 8.230 nan 0.000 0.432 147 M N -1.141 118.378 119.600 -0.134 0.000 2.159 147 M HA -0.170 4.305 4.480 -0.007 0.000 0.263 147 M C 2.259 178.511 176.300 -0.080 0.000 1.063 147 M CA 1.815 57.061 55.300 -0.090 0.000 1.110 147 M CB -0.646 31.914 32.600 -0.067 0.000 1.374 147 M HN 0.261 nan 8.290 nan 0.000 0.411 148 T N 1.182 115.661 114.554 -0.124 0.000 2.777 148 T HA -0.118 4.228 4.350 -0.007 0.000 0.266 148 T C 1.697 176.356 174.700 -0.068 0.000 1.040 148 T CA 1.113 63.171 62.100 -0.070 0.000 1.141 148 T CB -0.268 68.525 68.868 -0.125 0.000 0.868 148 T HN 0.251 nan 8.240 nan 0.000 0.444 149 L N 1.387 122.410 121.223 -0.334 0.000 2.027 149 L HA 0.019 4.355 4.340 -0.007 0.000 0.206 149 L C 2.416 179.318 176.870 0.055 0.000 1.074 149 L CA 1.939 56.618 54.840 -0.269 0.000 0.745 149 L CB -0.637 41.135 42.059 -0.478 0.000 0.898 149 L HN 0.231 nan 8.230 nan 0.000 0.433 150 E N -0.757 119.462 120.200 0.031 0.000 2.110 150 E HA -0.257 4.089 4.350 -0.007 0.000 0.193 150 E C 1.647 178.340 176.600 0.154 0.000 0.988 150 E CA 1.427 57.896 56.400 0.114 0.000 0.804 150 E CB -0.060 29.634 29.700 -0.011 0.000 0.745 150 E HN 0.526 nan 8.360 nan 0.000 0.458 151 D N -0.542 119.911 120.400 0.087 0.000 2.263 151 D HA -0.132 4.504 4.640 -0.007 0.000 0.208 151 D C 0.829 177.103 176.300 -0.043 0.000 0.971 151 D CA 1.000 55.013 54.000 0.021 0.000 0.867 151 D CB -0.119 40.672 40.800 -0.014 0.000 0.929 151 D HN 0.364 nan 8.370 nan 0.000 0.492 152 H N -1.892 117.198 119.070 0.032 0.000 2.517 152 H HA 0.176 4.728 4.556 -0.007 0.000 0.282 152 H C -0.455 174.906 175.328 0.054 0.000 1.023 152 H CA -0.101 55.956 56.048 0.016 0.000 1.169 152 H CB -0.127 29.601 29.762 -0.057 0.000 1.454 152 H HN 0.094 nan 8.280 nan 0.000 0.556 153 Y N 0.478 120.883 120.300 0.175 0.000 2.334 153 Y HA 0.187 4.734 4.550 -0.005 0.000 0.328 153 Y C 0.500 176.567 175.900 0.278 0.000 1.130 153 Y CA -0.629 57.589 58.100 0.196 0.000 1.163 153 Y CB 0.726 39.230 38.460 0.073 0.000 1.207 153 Y HN 0.248 nan 8.280 nan 0.000 0.471 154 H N 2.216 121.402 119.070 0.193 0.000 2.668 154 H HA 0.258 4.809 4.556 -0.008 0.000 0.303 154 H C 0.428 175.826 175.328 0.115 0.000 1.074 154 H CA -0.104 56.018 56.048 0.124 0.000 1.406 154 H CB 1.418 31.252 29.762 0.119 0.000 1.442 154 H HN 0.964 nan 8.280 nan 0.000 0.482 155 A N 3.491 126.417 122.820 0.177 0.000 2.019 155 A HA -0.193 4.123 4.320 -0.007 0.000 0.219 155 A C 1.859 179.508 177.584 0.107 0.000 1.164 155 A CA 1.506 53.609 52.037 0.111 0.000 0.644 155 A CB -0.165 18.869 19.000 0.058 0.000 0.805 155 A HN 0.863 nan 8.150 nan 0.000 0.449 156 D N -0.471 120.004 120.400 0.124 0.000 2.363 156 D HA 0.024 4.660 4.640 -0.007 0.000 0.226 156 D C 0.126 176.500 176.300 0.124 0.000 1.020 156 D CA 0.229 54.293 54.000 0.106 0.000 0.892 156 D CB -0.340 40.516 40.800 0.095 0.000 0.900 156 D HN 0.167 nan 8.370 nan 0.000 0.531 157 V N 1.533 121.542 119.914 0.158 0.000 2.385 157 V HA 0.339 4.455 4.120 -0.007 0.000 0.269 157 V C 1.605 177.768 176.094 0.115 0.000 1.043 157 V CA -0.197 62.188 62.300 0.142 0.000 0.906 157 V CB 0.931 32.849 31.823 0.160 0.000 0.995 157 V HN 0.183 nan 8.190 nan 0.000 0.467 158 A N 4.367 127.245 122.820 0.097 0.000 1.883 158 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 158 A C 1.831 179.483 177.584 0.114 0.000 1.186 158 A CA 2.165 54.253 52.037 0.086 0.000 0.624 158 A CB -0.419 18.619 19.000 0.064 0.000 0.822 158 A HN 0.916 nan 8.150 nan 0.000 0.444 159 Y N -1.030 119.240 120.300 -0.050 0.000 2.333 159 Y HA 0.184 4.730 4.550 -0.008 0.000 0.287 159 Y C 0.937 176.700 175.900 -0.228 0.000 1.149 159 Y CA 0.666 58.682 58.100 -0.139 0.000 1.193 159 Y CB 0.060 38.287 38.460 -0.388 0.000 1.175 159 Y HN 0.372 nan 8.280 nan 0.000 0.518 160 H N 2.125 121.206 119.070 0.018 0.000 3.563 160 H HA 0.140 4.692 4.556 -0.006 0.000 0.219 160 H C -0.750 174.607 175.328 0.048 0.000 1.771 160 H CA 0.049 56.023 56.048 -0.123 0.000 1.458 160 H CB -1.047 28.389 29.762 -0.544 0.000 1.796 160 H HN 0.413 nan 8.280 nan 0.000 0.652 161 N N -0.807 117.967 118.700 0.122 0.000 3.201 161 N HA 0.044 4.779 4.740 -0.007 0.000 0.344 161 N C 0.965 176.384 175.510 -0.151 0.000 1.465 161 N CA -0.958 52.184 53.050 0.152 0.000 0.731 161 N CB 0.338 38.887 38.487 0.103 0.000 1.677 161 N HN 0.114 nan 8.380 nan 0.000 0.631 162 N N 0.065 118.620 118.700 -0.242 0.000 2.364 162 N HA -0.111 4.625 4.740 -0.007 0.000 0.183 162 N C 1.123 176.423 175.510 -0.350 0.000 1.022 162 N CA 1.071 53.803 53.050 -0.530 0.000 0.883 162 N CB -0.417 37.915 38.487 -0.258 0.000 0.965 162 N HN 0.649 nan 8.380 nan 0.000 0.438 163 I N 0.488 120.956 120.570 -0.170 0.000 2.286 163 I HA -0.209 3.957 4.170 -0.007 0.000 0.245 163 I C 2.629 178.705 176.117 -0.068 0.000 1.104 163 I CA 1.236 62.468 61.300 -0.113 0.000 1.397 163 I CB -0.525 37.443 38.000 -0.054 0.000 1.072 163 I HN 0.155 nan 8.210 nan 0.000 0.417 164 H N 1.673 120.627 119.070 -0.193 0.000 2.352 164 H HA -0.135 4.416 4.556 -0.008 0.000 0.299 164 H C 2.136 177.274 175.328 -0.317 0.000 1.097 164 H CA 1.786 57.578 56.048 -0.426 0.000 1.311 164 H CB -0.087 29.315 29.762 -0.600 0.000 1.377 164 H HN 0.270 nan 8.280 nan 0.000 0.504 165 A N 1.071 123.586 122.820 -0.507 0.000 1.877 165 A HA -0.083 4.233 4.320 -0.007 0.000 0.216 165 A C 2.695 180.066 177.584 -0.356 0.000 1.186 165 A CA 2.062 53.804 52.037 -0.492 0.000 0.620 165 A CB -1.507 17.017 19.000 -0.793 0.000 0.822 165 A HN 0.651 nan 8.150 nan 0.000 0.443 166 A N -0.143 122.484 122.820 -0.322 0.000 1.940 166 A HA -0.217 4.099 4.320 -0.007 0.000 0.219 166 A C 1.838 179.296 177.584 -0.211 0.000 1.176 166 A CA 2.287 54.190 52.037 -0.223 0.000 0.631 166 A CB -0.736 18.147 19.000 -0.195 0.000 0.814 166 A HN 0.581 nan 8.150 nan 0.000 0.446 167 D N -0.506 119.744 120.400 -0.249 0.000 2.117 167 D HA -0.120 4.516 4.640 -0.007 0.000 0.197 167 D C 1.744 177.866 176.300 -0.297 0.000 0.987 167 D CA 1.612 55.461 54.000 -0.252 0.000 0.829 167 D CB -0.124 40.517 40.800 -0.265 0.000 0.961 167 D HN 0.146 nan 8.370 nan 0.000 0.460 168 V N -0.221 119.472 119.914 -0.369 0.000 2.427 168 V HA -0.170 3.946 4.120 -0.007 0.000 0.248 168 V C 2.600 178.573 176.094 -0.201 0.000 1.051 168 V CA 1.076 63.178 62.300 -0.330 0.000 1.048 168 V CB -0.217 31.334 31.823 -0.454 0.000 0.666 168 V HN 0.150 nan 8.190 nan 0.000 0.456 169 V N -0.257 119.561 119.914 -0.159 0.000 2.261 169 V HA -0.301 3.815 4.120 -0.007 0.000 0.246 169 V C 2.541 178.627 176.094 -0.013 0.000 1.047 169 V CA 2.327 64.588 62.300 -0.064 0.000 1.015 169 V CB -0.651 31.143 31.823 -0.049 0.000 0.642 169 V HN 0.543 nan 8.190 nan 0.000 0.446 170 Q N -0.091 119.682 119.800 -0.046 0.000 2.124 170 Q HA -0.187 4.149 4.340 -0.007 0.000 0.202 170 Q C 2.389 178.415 176.000 0.044 0.000 0.977 170 Q CA 2.266 58.078 55.803 0.014 0.000 0.850 170 Q CB -0.186 28.522 28.738 -0.050 0.000 0.901 170 Q HN 0.674 nan 8.270 nan 0.000 0.429 171 S N -0.072 115.580 115.700 -0.080 0.000 2.355 171 S HA -0.102 4.364 4.470 -0.007 0.000 0.222 171 S C 1.997 176.676 174.600 0.130 0.000 1.031 171 S CA 1.631 59.782 58.200 -0.081 0.000 0.993 171 S CB -0.453 62.591 63.200 -0.260 0.000 0.859 171 S HN 0.452 nan 8.310 nan 0.000 0.453 172 T N 0.802 115.386 114.554 0.049 0.000 2.788 172 T HA -0.163 4.183 4.350 -0.007 0.000 0.268 172 T C 1.727 176.496 174.700 0.115 0.000 1.044 172 T CA 1.796 63.925 62.100 0.049 0.000 1.139 172 T CB -0.451 68.410 68.868 -0.013 0.000 0.867 172 T HN 0.578 nan 8.240 nan 0.000 0.454 173 H N 0.923 120.022 119.070 0.050 0.000 2.352 173 H HA -0.030 4.522 4.556 -0.007 0.000 0.299 173 H C 2.001 177.395 175.328 0.109 0.000 1.097 173 H CA 1.538 57.627 56.048 0.067 0.000 1.311 173 H CB -0.628 29.167 29.762 0.056 0.000 1.377 173 H HN 0.149 nan 8.280 nan 0.000 0.504 174 V N 0.682 120.614 119.914 0.030 0.000 2.307 174 V HA -0.227 3.889 4.120 -0.007 0.000 0.245 174 V C 2.776 178.930 176.094 0.100 0.000 1.045 174 V CA 1.788 64.117 62.300 0.048 0.000 1.024 174 V CB -0.650 31.373 31.823 0.334 0.000 0.651 174 V HN 0.409 nan 8.190 nan 0.000 0.449 175 L N -0.726 120.614 121.223 0.195 0.000 2.079 175 L HA -0.200 4.136 4.340 -0.007 0.000 0.210 175 L C 2.410 179.387 176.870 0.178 0.000 1.081 175 L CA 1.432 56.386 54.840 0.190 0.000 0.752 175 L CB -0.556 41.579 42.059 0.127 0.000 0.896 175 L HN 0.316 nan 8.230 nan 0.000 0.433 176 L N -0.898 120.389 121.223 0.106 0.000 2.131 176 L HA -0.174 4.162 4.340 -0.007 0.000 0.210 176 L C 2.081 179.014 176.870 0.105 0.000 1.092 176 L CA 0.910 55.818 54.840 0.113 0.000 0.759 176 L CB -0.260 41.839 42.059 0.067 0.000 0.903 176 L HN 0.152 nan 8.230 nan 0.000 0.435 177 S N -1.496 114.219 115.700 0.024 0.000 2.660 177 S HA 0.000 4.466 4.470 -0.007 0.000 0.227 177 S C 0.762 175.381 174.600 0.032 0.000 0.948 177 S CA -0.020 58.183 58.200 0.006 0.000 0.948 177 S CB -0.206 62.944 63.200 -0.083 0.000 0.779 177 S HN 0.284 nan 8.310 nan 0.000 0.487 178 T N 3.145 117.744 114.554 0.075 0.000 2.870 178 T HA 0.139 4.485 4.350 -0.007 0.000 0.300 178 T C -1.664 173.055 174.700 0.032 0.000 0.989 178 T CA -1.687 60.450 62.100 0.062 0.000 1.139 178 T CB 0.747 69.687 68.868 0.119 0.000 0.920 178 T HN -0.004 nan 8.240 nan 0.000 0.537 179 P HA -0.171 nan 4.420 nan 0.000 0.218 179 P C 1.123 178.409 177.300 -0.023 0.000 1.154 179 P CA 1.439 64.532 63.100 -0.011 0.000 0.872 179 P CB 0.018 31.705 31.700 -0.022 0.000 0.790 180 A N -1.765 121.032 122.820 -0.037 0.000 2.225 180 A HA -0.078 4.238 4.320 -0.007 0.000 0.215 180 A C 1.704 179.248 177.584 -0.067 0.000 1.164 180 A CA 1.166 53.164 52.037 -0.065 0.000 0.710 180 A CB -1.166 17.770 19.000 -0.106 0.000 0.780 180 A HN 0.215 nan 8.150 nan 0.000 0.473 181 L N -0.981 120.227 121.223 -0.024 0.000 3.069 181 L HA 0.189 4.525 4.340 -0.007 0.000 0.271 181 L C -0.116 176.750 176.870 -0.007 0.000 1.201 181 L CA -0.355 54.476 54.840 -0.015 0.000 1.015 181 L CB 0.277 42.404 42.059 0.113 0.000 1.371 181 L HN 0.247 nan 8.230 nan 0.000 0.574 182 E N 1.391 121.586 120.200 -0.009 0.000 2.480 182 E HA 0.112 4.458 4.350 -0.007 0.000 0.258 182 E C 1.145 177.731 176.600 -0.025 0.000 0.984 182 E CA 0.677 57.075 56.400 -0.002 0.000 0.930 182 E CB 0.522 30.218 29.700 -0.007 0.000 0.936 182 E HN 0.324 nan 8.360 nan 0.000 0.466 183 A N 2.429 125.246 122.820 -0.005 0.000 2.861 183 A HA -0.242 4.074 4.320 -0.007 0.000 0.261 183 A C 1.224 178.765 177.584 -0.072 0.000 1.351 183 A CA 1.040 53.065 52.037 -0.020 0.000 0.904 183 A CB -2.059 16.927 19.000 -0.024 0.000 1.076 183 A HN 0.437 nan 8.150 nan 0.000 0.729 184 V N -1.856 117.973 119.914 -0.142 0.000 2.379 184 V HA 0.110 4.226 4.120 -0.007 0.000 0.243 184 V C 1.215 177.057 176.094 -0.421 0.000 1.035 184 V CA 1.779 63.865 62.300 -0.358 0.000 1.035 184 V CB -0.389 31.063 31.823 -0.618 0.000 0.673 184 V HN 0.521 nan 8.190 nan 0.000 0.457 185 F N 0.868 120.829 119.950 0.018 0.000 2.397 185 F HA 0.477 5.000 4.527 -0.007 0.000 0.331 185 F C 1.024 176.846 175.800 0.037 0.000 1.090 185 F CA -0.926 57.091 58.000 0.028 0.000 1.065 185 F CB 0.799 39.821 39.000 0.036 0.000 1.184 185 F HN -0.014 nan 8.300 nan 0.000 0.499 186 T N -2.165 112.543 114.554 0.258 0.000 2.788 186 T HA 0.108 4.454 4.350 -0.007 0.000 0.287 186 T C 0.819 175.634 174.700 0.192 0.000 1.007 186 T CA -0.714 61.491 62.100 0.174 0.000 1.005 186 T CB 0.749 69.710 68.868 0.154 0.000 1.012 186 T HN 0.525 nan 8.240 nan 0.000 0.530 187 D N -0.100 120.407 120.400 0.179 0.000 2.178 187 D HA -0.076 4.560 4.640 -0.007 0.000 0.201 187 D C 1.892 178.414 176.300 0.371 0.000 0.980 187 D CA 0.712 54.858 54.000 0.245 0.000 0.842 187 D CB -0.146 40.752 40.800 0.163 0.000 0.948 187 D HN 0.380 nan 8.370 nan 0.000 0.472 188 L N 1.440 122.883 121.223 0.366 0.000 2.056 188 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 188 L C 1.988 178.882 176.870 0.039 0.000 1.078 188 L CA 1.676 56.623 54.840 0.179 0.000 0.749 188 L CB -0.338 41.818 42.059 0.163 0.000 0.901 188 L HN -0.070 nan 8.230 nan 0.000 0.433 189 E N -0.568 119.686 120.200 0.090 0.000 2.150 189 E HA -0.212 4.134 4.350 -0.007 0.000 0.193 189 E C 2.284 178.854 176.600 -0.048 0.000 0.985 189 E CA 1.424 57.840 56.400 0.027 0.000 0.814 189 E CB -0.177 29.590 29.700 0.112 0.000 0.752 189 E HN 0.547 nan 8.360 nan 0.000 0.466 190 I N 0.728 121.309 120.570 0.018 0.000 2.252 190 I HA -0.232 3.934 4.170 -0.007 0.000 0.245 190 I C 2.403 178.508 176.117 -0.020 0.000 1.102 190 I CA 0.488 61.789 61.300 0.001 0.000 1.385 190 I CB -0.081 37.963 38.000 0.072 0.000 1.064 190 I HN 0.143 nan 8.210 nan 0.000 0.414 191 L N 1.207 122.405 121.223 -0.042 0.000 2.046 191 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 191 L C 2.517 179.380 176.870 -0.013 0.000 1.077 191 L CA 2.132 56.902 54.840 -0.117 0.000 0.747 191 L CB -0.819 41.022 42.059 -0.363 0.000 0.896 191 L HN 0.180 nan 8.230 nan 0.000 0.432 192 A N -0.420 122.375 122.820 -0.041 0.000 1.877 192 A HA -0.090 4.226 4.320 -0.007 0.000 0.216 192 A C 2.460 180.086 177.584 0.070 0.000 1.186 192 A CA 1.882 53.933 52.037 0.023 0.000 0.620 192 A CB -1.217 17.777 19.000 -0.010 0.000 0.822 192 A HN 0.577 nan 8.150 nan 0.000 0.443 193 A N -0.255 122.561 122.820 -0.006 0.000 1.902 193 A HA -0.050 4.265 4.320 -0.007 0.000 0.217 193 A C 2.125 179.728 177.584 0.031 0.000 1.181 193 A CA 1.529 53.550 52.037 -0.028 0.000 0.623 193 A CB -0.563 18.368 19.000 -0.114 0.000 0.818 193 A HN 0.501 nan 8.150 nan 0.000 0.443 194 I N -2.167 118.451 120.570 0.080 0.000 2.286 194 I HA -0.166 3.999 4.170 -0.007 0.000 0.245 194 I C 2.323 178.575 176.117 0.225 0.000 1.104 194 I CA 1.300 62.685 61.300 0.143 0.000 1.397 194 I CB -0.304 37.796 38.000 0.167 0.000 1.072 194 I HN 0.419 nan 8.210 nan 0.000 0.417 195 F N 1.890 121.926 119.950 0.143 0.000 2.146 195 F HA -0.181 4.340 4.527 -0.009 0.000 0.298 195 F C 2.470 178.326 175.800 0.092 0.000 1.096 195 F CA 1.324 59.429 58.000 0.174 0.000 1.275 195 F CB -0.342 38.782 39.000 0.207 0.000 1.008 195 F HN -0.009 nan 8.300 nan 0.000 0.480 196 A N -0.613 122.261 122.820 0.090 0.000 1.933 196 A HA -0.172 4.144 4.320 -0.007 0.000 0.218 196 A C 2.359 179.919 177.584 -0.039 0.000 1.175 196 A CA 2.039 54.066 52.037 -0.016 0.000 0.628 196 A CB -1.238 17.797 19.000 0.058 0.000 0.814 196 A HN 0.427 nan 8.150 nan 0.000 0.444 197 S N -0.217 115.466 115.700 -0.029 0.000 2.382 197 S HA -0.013 4.453 4.470 -0.007 0.000 0.228 197 S C 2.238 176.860 174.600 0.037 0.000 1.027 197 S CA 1.093 59.262 58.200 -0.052 0.000 0.991 197 S CB -0.385 62.767 63.200 -0.081 0.000 0.823 197 S HN 0.796 nan 8.310 nan 0.000 0.469 198 A N 1.540 124.339 122.820 -0.036 0.000 1.969 198 A HA 0.049 4.365 4.320 -0.007 0.000 0.218 198 A C 2.000 179.562 177.584 -0.036 0.000 1.169 198 A CA 1.209 53.213 52.037 -0.054 0.000 0.635 198 A CB -0.610 18.357 19.000 -0.055 0.000 0.810 198 A HN 0.687 nan 8.150 nan 0.000 0.445 199 I N -3.789 116.678 120.570 -0.172 0.000 4.057 199 I HA 0.094 4.260 4.170 -0.007 0.000 0.334 199 I C 1.933 177.984 176.117 -0.109 0.000 1.308 199 I CA 0.597 61.787 61.300 -0.184 0.000 1.125 199 I CB -0.529 37.193 38.000 -0.463 0.000 1.034 199 I HN 0.441 nan 8.210 nan 0.000 0.401 200 H N 1.250 120.259 119.070 -0.102 0.000 2.460 200 H HA -0.174 4.377 4.556 -0.007 0.000 0.297 200 H C 0.141 175.315 175.328 -0.256 0.000 1.103 200 H CA 1.875 57.876 56.048 -0.079 0.000 1.292 200 H CB -0.215 29.528 29.762 -0.032 0.000 1.376 200 H HN 0.415 nan 8.280 nan 0.000 0.531 201 D N 0.952 120.796 120.400 -0.927 0.000 2.563 201 D HA 0.125 4.760 4.640 -0.007 0.000 0.237 201 D C -0.042 175.730 176.300 -0.880 0.000 1.282 201 D CA -0.289 52.962 54.000 -1.247 0.000 0.816 201 D CB 0.834 41.348 40.800 -0.477 0.000 1.066 201 D HN 0.127 nan 8.370 nan 0.000 0.501 202 V N 1.496 120.920 119.914 -0.817 0.000 2.788 202 V HA -0.040 4.076 4.120 -0.007 0.000 0.307 202 V C 0.684 176.570 176.094 -0.346 0.000 1.069 202 V CA 0.827 62.442 62.300 -1.140 0.000 1.173 202 V CB 0.719 32.074 31.823 -0.781 0.000 0.925 202 V HN 0.381 nan 8.190 nan 0.000 0.492 203 D N 2.944 123.160 120.400 -0.308 0.000 2.870 203 D HA -0.222 4.413 4.640 -0.007 0.000 0.228 203 D C 0.051 176.353 176.300 0.002 0.000 1.147 203 D CA 1.257 55.302 54.000 0.075 0.000 0.757 203 D CB -1.446 39.480 40.800 0.210 0.000 1.091 203 D HN 0.884 nan 8.370 nan 0.000 0.429 204 H N 0.048 119.013 119.070 -0.176 0.000 2.848 204 H HA 0.186 4.738 4.556 -0.005 0.000 0.317 204 H C -1.516 173.577 175.328 -0.392 0.000 1.046 204 H CA -0.725 55.283 56.048 -0.066 0.000 1.470 204 H CB 1.346 31.107 29.762 -0.002 0.000 1.483 204 H HN 0.126 nan 8.280 nan 0.000 0.548 205 P HA 0.058 nan 4.420 nan 0.000 0.241 205 P C 0.695 178.067 177.300 0.120 0.000 1.191 205 P CA 1.228 64.302 63.100 -0.043 0.000 0.771 205 P CB 0.534 32.231 31.700 -0.005 0.000 0.929 206 G N -0.340 108.695 108.800 0.393 0.000 2.157 206 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.248 206 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.248 206 G C 0.079 175.069 174.900 0.151 0.000 0.979 206 G CA 0.124 45.378 45.100 0.256 0.000 0.650 206 G HN 0.540 nan 8.290 nan 0.000 0.529 207 V N -1.363 118.607 119.914 0.094 0.000 2.960 207 V HA 0.944 5.060 4.120 -0.007 0.000 0.315 207 V C 0.705 176.813 176.094 0.024 0.000 1.087 207 V CA -0.187 62.066 62.300 -0.078 0.000 0.982 207 V CB 1.495 33.099 31.823 -0.366 0.000 1.039 207 V HN 1.367 nan 8.190 nan 0.000 0.437 208 S N 1.669 117.380 115.700 0.019 0.000 2.608 208 S HA 0.215 4.681 4.470 -0.007 0.000 0.261 208 S C 0.806 175.439 174.600 0.054 0.000 1.314 208 S CA -0.024 58.201 58.200 0.042 0.000 0.992 208 S CB 0.370 63.578 63.200 0.013 0.000 0.935 208 S HN 0.798 nan 8.310 nan 0.000 0.564 209 N N 0.768 119.481 118.700 0.022 0.000 2.120 209 N HA -0.142 4.593 4.740 -0.007 0.000 0.188 209 N C 1.747 177.280 175.510 0.039 0.000 1.024 209 N CA 1.500 54.556 53.050 0.010 0.000 0.852 209 N CB -0.769 37.717 38.487 -0.000 0.000 1.003 209 N HN 0.758 nan 8.380 nan 0.000 0.424 210 Q N 0.168 119.995 119.800 0.045 0.000 2.135 210 Q HA -0.054 4.282 4.340 -0.007 0.000 0.204 210 Q C 1.792 177.827 176.000 0.059 0.000 0.981 210 Q CA 1.135 56.960 55.803 0.038 0.000 0.856 210 Q CB -0.525 28.229 28.738 0.027 0.000 0.902 210 Q HN 0.396 nan 8.270 nan 0.000 0.425 211 F N -0.411 119.517 119.950 -0.037 0.000 2.146 211 F HA -0.098 4.425 4.527 -0.008 0.000 0.298 211 F C 1.482 177.265 175.800 -0.028 0.000 1.096 211 F CA 1.149 59.131 58.000 -0.029 0.000 1.275 211 F CB -0.011 38.974 39.000 -0.025 0.000 1.008 211 F HN 0.079 nan 8.300 nan 0.000 0.480 212 L N -0.289 121.030 121.223 0.160 0.000 2.141 212 L HA -0.200 4.136 4.340 -0.007 0.000 0.209 212 L C 2.338 179.188 176.870 -0.033 0.000 1.094 212 L CA 1.099 55.973 54.840 0.057 0.000 0.763 212 L CB -0.616 41.468 42.059 0.041 0.000 0.908 212 L HN 0.194 nan 8.230 nan 0.000 0.437 213 I N -0.156 120.395 120.570 -0.031 0.000 2.233 213 I HA -0.222 3.944 4.170 -0.007 0.000 0.243 213 I C 2.063 178.129 176.117 -0.084 0.000 1.093 213 I CA 0.950 62.224 61.300 -0.043 0.000 1.380 213 I CB -0.343 37.643 38.000 -0.022 0.000 1.067 213 I HN 0.283 nan 8.210 nan 0.000 0.413 214 N N 0.458 119.083 118.700 -0.125 0.000 2.289 214 N HA -0.131 4.605 4.740 -0.007 0.000 0.184 214 N C 1.682 177.066 175.510 -0.210 0.000 1.016 214 N CA 1.837 54.789 53.050 -0.164 0.000 0.872 214 N CB -0.508 37.865 38.487 -0.189 0.000 0.973 214 N HN 0.464 nan 8.380 nan 0.000 0.433 215 T N -2.857 111.536 114.554 -0.269 0.000 3.107 215 T HA 0.126 4.472 4.350 -0.007 0.000 0.249 215 T C 0.262 174.884 174.700 -0.131 0.000 1.096 215 T CA -0.364 61.591 62.100 -0.241 0.000 1.012 215 T CB -0.012 68.659 68.868 -0.328 0.000 0.977 215 T HN -0.059 nan 8.240 nan 0.000 0.527 216 N N 2.182 120.820 118.700 -0.103 0.000 2.738 216 N HA -0.147 4.589 4.740 -0.007 0.000 0.249 216 N C 0.017 175.494 175.510 -0.055 0.000 1.047 216 N CA 0.913 53.923 53.050 -0.066 0.000 0.707 216 N CB -1.860 36.593 38.487 -0.057 0.000 0.937 216 N HN 0.920 nan 8.380 nan 0.000 0.545 217 S N -1.468 114.200 115.700 -0.053 0.000 2.584 217 S HA 0.108 4.574 4.470 -0.007 0.000 0.270 217 S C 1.350 175.926 174.600 -0.039 0.000 1.346 217 S CA -0.181 57.997 58.200 -0.037 0.000 1.018 217 S CB 1.854 65.041 63.200 -0.022 0.000 0.899 217 S HN 0.369 nan 8.310 nan 0.000 0.542 218 E N 0.851 121.027 120.200 -0.040 0.000 2.110 218 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 218 E C 1.721 178.281 176.600 -0.068 0.000 0.988 218 E CA 0.961 57.331 56.400 -0.051 0.000 0.804 218 E CB -0.185 29.489 29.700 -0.044 0.000 0.745 218 E HN 0.774 nan 8.360 nan 0.000 0.458 219 L N 0.227 121.409 121.223 -0.068 0.000 2.017 219 L HA -0.200 4.135 4.340 -0.007 0.000 0.208 219 L C 2.623 179.500 176.870 0.010 0.000 1.073 219 L CA 1.225 56.030 54.840 -0.057 0.000 0.745 219 L CB -0.451 41.540 42.059 -0.113 0.000 0.894 219 L HN 0.233 nan 8.230 nan 0.000 0.432 220 A N -0.324 122.495 122.820 -0.001 0.000 1.902 220 A HA -0.239 4.077 4.320 -0.007 0.000 0.217 220 A C 2.140 179.724 177.584 -0.001 0.000 1.181 220 A CA 1.629 53.677 52.037 0.018 0.000 0.623 220 A CB -0.665 18.331 19.000 -0.006 0.000 0.818 220 A HN 0.356 nan 8.150 nan 0.000 0.443 221 L N -0.957 120.244 121.223 -0.035 0.000 2.046 221 L HA -0.137 4.199 4.340 -0.007 0.000 0.208 221 L C 2.294 179.112 176.870 -0.087 0.000 1.077 221 L CA 1.994 56.803 54.840 -0.050 0.000 0.747 221 L CB -0.500 41.527 42.059 -0.054 0.000 0.896 221 L HN 0.292 nan 8.230 nan 0.000 0.432 222 M N -1.528 117.980 119.600 -0.155 0.000 2.132 222 M HA -0.157 4.319 4.480 -0.007 0.000 0.263 222 M C 1.526 177.584 176.300 -0.403 0.000 1.065 222 M CA 1.496 56.605 55.300 -0.319 0.000 1.122 222 M CB -0.958 31.353 32.600 -0.482 0.000 1.365 222 M HN 0.257 nan 8.290 nan 0.000 0.411 223 Y N 0.895 121.187 120.300 -0.015 0.000 2.532 223 Y HA 0.218 4.769 4.550 0.002 0.000 0.283 223 Y C 0.341 176.235 175.900 -0.009 0.000 1.181 223 Y CA -0.921 57.175 58.100 -0.008 0.000 1.256 223 Y CB -0.848 37.605 38.460 -0.010 0.000 1.112 223 Y HN 0.350 nan 8.280 nan 0.000 0.521 224 N N 1.288 120.031 118.700 0.072 0.000 2.716 224 N HA -0.251 4.485 4.740 -0.007 0.000 0.250 224 N C -0.630 174.912 175.510 0.054 0.000 1.033 224 N CA 1.396 54.474 53.050 0.047 0.000 0.727 224 N CB -1.010 37.503 38.487 0.043 0.000 0.950 224 N HN 0.487 nan 8.380 nan 0.000 0.541 225 D N -2.269 118.165 120.400 0.056 0.000 3.018 225 D HA -0.167 4.469 4.640 -0.007 0.000 0.224 225 D C -0.704 175.620 176.300 0.040 0.000 1.185 225 D CA 1.489 55.512 54.000 0.039 0.000 0.858 225 D CB -1.456 39.355 40.800 0.017 0.000 1.112 225 D HN 0.483 nan 8.370 nan 0.000 0.415 226 S N -0.451 115.284 115.700 0.060 0.000 2.530 226 S HA 0.426 4.892 4.470 -0.007 0.000 0.322 226 S C 0.410 175.020 174.600 0.016 0.000 1.085 226 S CA -0.543 57.681 58.200 0.040 0.000 1.096 226 S CB 2.081 65.310 63.200 0.048 0.000 0.988 226 S HN 0.146 nan 8.310 nan 0.000 0.466 227 S N 1.366 117.063 115.700 -0.005 0.000 3.491 227 S HA -0.146 4.320 4.470 -0.007 0.000 0.371 227 S C 1.437 175.967 174.600 -0.117 0.000 0.980 227 S CA 0.438 58.613 58.200 -0.041 0.000 1.204 227 S CB -1.665 61.513 63.200 -0.036 0.000 0.915 227 S HN 0.641 nan 8.310 nan 0.000 0.482 228 V N 0.603 120.470 119.914 -0.078 0.000 2.220 228 V HA -0.296 3.820 4.120 -0.007 0.000 0.250 228 V C 2.274 178.222 176.094 -0.244 0.000 1.056 228 V CA 2.625 64.869 62.300 -0.093 0.000 1.016 228 V CB -0.549 31.268 31.823 -0.010 0.000 0.639 228 V HN 0.683 nan 8.190 nan 0.000 0.446 229 L N -0.615 120.458 121.223 -0.251 0.000 2.017 229 L HA -0.199 4.136 4.340 -0.007 0.000 0.208 229 L C 2.659 179.162 176.870 -0.612 0.000 1.073 229 L CA 1.649 56.206 54.840 -0.471 0.000 0.745 229 L CB -0.663 41.142 42.059 -0.423 0.000 0.894 229 L HN 0.322 nan 8.230 nan 0.000 0.432 230 E N 0.071 120.130 120.200 -0.234 0.000 2.085 230 E HA -0.206 4.139 4.350 -0.007 0.000 0.194 230 E C 2.000 178.511 176.600 -0.148 0.000 0.994 230 E CA 1.089 57.469 56.400 -0.033 0.000 0.801 230 E CB -0.277 29.448 29.700 0.041 0.000 0.743 230 E HN 0.344 nan 8.360 nan 0.000 0.453 231 N N -0.249 118.251 118.700 -0.333 0.000 2.120 231 N HA -0.170 4.566 4.740 -0.007 0.000 0.188 231 N C 1.798 177.030 175.510 -0.463 0.000 1.024 231 N CA 1.204 53.952 53.050 -0.504 0.000 0.852 231 N CB -0.265 37.563 38.487 -1.097 0.000 1.003 231 N HN 0.266 nan 8.380 nan 0.000 0.424 232 H N 0.822 119.534 119.070 -0.597 0.000 2.353 232 H HA -0.049 4.501 4.556 -0.010 0.000 0.300 232 H C 1.805 177.043 175.328 -0.150 0.000 1.090 232 H CA 1.758 57.645 56.048 -0.269 0.000 1.327 232 H CB -0.161 29.451 29.762 -0.249 0.000 1.383 232 H HN 0.294 nan 8.280 nan 0.000 0.508 233 H N -0.059 118.926 119.070 -0.142 0.000 2.352 233 H HA -0.125 4.427 4.556 -0.006 0.000 0.299 233 H C 2.631 177.867 175.328 -0.153 0.000 1.097 233 H CA 1.506 57.441 56.048 -0.189 0.000 1.311 233 H CB -0.528 29.167 29.762 -0.113 0.000 1.377 233 H HN 0.357 nan 8.280 nan 0.000 0.504 234 L N 0.025 121.280 121.223 0.054 0.000 2.005 234 L HA -0.126 4.210 4.340 -0.007 0.000 0.207 234 L C 2.902 179.904 176.870 0.221 0.000 1.072 234 L CA 0.989 55.908 54.840 0.131 0.000 0.744 234 L CB -0.553 41.632 42.059 0.210 0.000 0.895 234 L HN 0.221 nan 8.230 nan 0.000 0.433 235 A N -0.424 122.488 122.820 0.153 0.000 1.917 235 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 235 A C 2.283 179.933 177.584 0.111 0.000 1.182 235 A CA 2.111 54.262 52.037 0.191 0.000 0.633 235 A CB -0.888 18.238 19.000 0.209 0.000 0.819 235 A HN 0.239 nan 8.150 nan 0.000 0.448 236 V N -0.299 119.570 119.914 -0.076 0.000 2.379 236 V HA -0.120 3.996 4.120 -0.007 0.000 0.245 236 V C 2.821 178.880 176.094 -0.058 0.000 1.044 236 V CA 1.759 63.980 62.300 -0.131 0.000 1.036 236 V CB -1.445 30.193 31.823 -0.308 0.000 0.664 236 V HN 0.614 nan 8.190 nan 0.000 0.453 237 G N -0.521 108.236 108.800 -0.071 0.000 2.440 237 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.218 237 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.218 237 G C 1.452 176.413 174.900 0.101 0.000 1.154 237 G CA 0.938 45.991 45.100 -0.078 0.000 0.767 237 G HN 0.453 nan 8.290 nan 0.000 0.552 238 F N 0.872 120.963 119.950 0.234 0.000 2.187 238 F HA 0.149 4.674 4.527 -0.004 0.000 0.295 238 F C 2.495 178.399 175.800 0.172 0.000 1.091 238 F CA 1.287 59.436 58.000 0.248 0.000 1.308 238 F CB -0.257 38.851 39.000 0.179 0.000 1.030 238 F HN 0.032 nan 8.300 nan 0.000 0.487 239 K N 1.149 121.723 120.400 0.291 0.000 2.103 239 K HA -0.138 4.177 4.320 -0.007 0.000 0.207 239 K C 1.759 178.438 176.600 0.132 0.000 1.048 239 K CA 1.452 57.840 56.287 0.168 0.000 0.930 239 K CB -0.786 31.772 32.500 0.098 0.000 0.716 239 K HN 0.291 nan 8.250 nan 0.000 0.444 240 L N 0.432 121.727 121.223 0.120 0.000 2.353 240 L HA -0.098 4.238 4.340 -0.007 0.000 0.220 240 L C 1.905 178.932 176.870 0.260 0.000 1.133 240 L CA 0.497 55.393 54.840 0.093 0.000 0.798 240 L CB -0.321 41.710 42.059 -0.047 0.000 0.922 240 L HN 0.173 nan 8.230 nan 0.000 0.445 241 L N -0.761 120.642 121.223 0.300 0.000 2.362 241 L HA -0.182 4.154 4.340 -0.007 0.000 0.219 241 L C 2.175 179.119 176.870 0.122 0.000 1.134 241 L CA 0.929 55.880 54.840 0.184 0.000 0.807 241 L CB -0.285 41.851 42.059 0.129 0.000 0.927 241 L HN 0.374 nan 8.230 nan 0.000 0.447 242 Q N -0.519 119.352 119.800 0.119 0.000 2.403 242 Q HA 0.055 4.391 4.340 -0.007 0.000 0.203 242 Q C 0.209 176.249 176.000 0.067 0.000 0.932 242 Q CA 0.038 55.890 55.803 0.082 0.000 0.945 242 Q CB 0.298 29.082 28.738 0.076 0.000 1.045 242 Q HN 0.527 nan 8.270 nan 0.000 0.511 243 E N 1.445 121.689 120.200 0.074 0.000 2.391 243 E HA 0.020 4.366 4.350 -0.007 0.000 0.255 243 E C -0.259 176.372 176.600 0.052 0.000 1.187 243 E CA -0.357 56.077 56.400 0.056 0.000 0.941 243 E CB 0.480 30.211 29.700 0.051 0.000 1.010 243 E HN -0.038 nan 8.360 nan 0.000 0.458 244 E N 1.718 121.942 120.200 0.040 0.000 2.606 244 E HA -0.185 4.161 4.350 -0.007 0.000 0.248 244 E C -0.110 176.508 176.600 0.031 0.000 1.005 244 E CA 0.712 57.131 56.400 0.031 0.000 0.946 244 E CB -0.505 29.209 29.700 0.024 0.000 0.928 244 E HN 0.621 nan 8.360 nan 0.000 0.494 245 N N 3.206 121.922 118.700 0.026 0.000 2.727 245 N HA -0.269 4.467 4.740 -0.007 0.000 0.249 245 N C -0.542 174.986 175.510 0.030 0.000 1.048 245 N CA 0.476 53.538 53.050 0.020 0.000 0.714 245 N CB -1.134 37.360 38.487 0.012 0.000 0.959 245 N HN 0.507 nan 8.380 nan 0.000 0.544 246 C N -0.503 118.826 119.300 0.049 0.000 3.336 246 C HA 0.157 4.612 4.460 -0.007 0.000 0.291 246 C C 0.593 175.585 174.990 0.003 0.000 1.363 246 C CA -0.362 58.718 59.018 0.103 0.000 1.737 246 C CB -0.437 27.422 27.740 0.198 0.000 2.274 246 C HN 0.452 nan 8.230 nan 0.000 0.663 247 D N 2.094 122.467 120.400 -0.046 0.000 2.470 247 D HA 0.128 4.764 4.640 -0.007 0.000 0.226 247 D C 1.319 177.477 176.300 -0.235 0.000 1.196 247 D CA -0.164 53.759 54.000 -0.128 0.000 0.979 247 D CB -0.055 40.725 40.800 -0.033 0.000 1.059 247 D HN 0.594 nan 8.370 nan 0.000 0.515 248 I N -0.977 119.280 120.570 -0.522 0.000 2.916 248 I HA -0.030 4.136 4.170 -0.007 0.000 0.267 248 I C 0.350 176.140 176.117 -0.546 0.000 1.263 248 I CA 0.595 61.548 61.300 -0.577 0.000 1.471 248 I CB -0.313 37.204 38.000 -0.804 0.000 1.089 248 I HN 0.020 nan 8.210 nan 0.000 0.468 249 F N 2.124 121.990 119.950 -0.140 0.000 2.647 249 F HA 0.197 4.719 4.527 -0.009 0.000 0.300 249 F C 2.300 178.072 175.800 -0.046 0.000 1.106 249 F CA -0.647 57.286 58.000 -0.112 0.000 1.313 249 F CB -0.643 38.251 39.000 -0.177 0.000 1.007 249 F HN 0.204 nan 8.300 nan 0.000 0.536 250 Q N -0.043 119.798 119.800 0.068 0.000 2.234 250 Q HA -0.202 4.134 4.340 -0.007 0.000 0.206 250 Q C 0.708 176.753 176.000 0.075 0.000 0.980 250 Q CA 1.762 57.600 55.803 0.060 0.000 0.869 250 Q CB -0.392 28.361 28.738 0.026 0.000 0.912 250 Q HN 0.239 nan 8.270 nan 0.000 0.436 251 N N 0.031 118.789 118.700 0.097 0.000 2.270 251 N HA 0.164 4.899 4.740 -0.007 0.000 0.198 251 N C -0.683 174.901 175.510 0.124 0.000 1.117 251 N CA 0.050 53.160 53.050 0.099 0.000 0.845 251 N CB 0.345 38.890 38.487 0.097 0.000 0.980 251 N HN 0.137 nan 8.380 nan 0.000 0.486 252 L N 0.917 122.225 121.223 0.142 0.000 2.375 252 L HA 0.194 4.530 4.340 -0.007 0.000 0.271 252 L C 1.361 178.276 176.870 0.076 0.000 1.107 252 L CA -0.238 54.682 54.840 0.134 0.000 0.806 252 L CB 0.793 42.916 42.059 0.106 0.000 1.146 252 L HN 0.058 nan 8.230 nan 0.000 0.447 253 T N -1.186 113.407 114.554 0.065 0.000 2.813 253 T HA 0.122 4.468 4.350 -0.007 0.000 0.297 253 T C 1.123 175.832 174.700 0.016 0.000 1.036 253 T CA -0.438 61.684 62.100 0.037 0.000 1.044 253 T CB 0.670 69.558 68.868 0.033 0.000 0.993 253 T HN 0.519 nan 8.240 nan 0.000 0.535 254 K N 0.819 121.222 120.400 0.005 0.000 2.103 254 K HA -0.058 4.258 4.320 -0.007 0.000 0.207 254 K C 2.173 178.760 176.600 -0.023 0.000 1.048 254 K CA 1.608 57.888 56.287 -0.012 0.000 0.930 254 K CB -0.371 32.122 32.500 -0.012 0.000 0.716 254 K HN 0.664 nan 8.250 nan 0.000 0.444 255 K N 0.105 120.498 120.400 -0.011 0.000 2.026 255 K HA -0.163 4.152 4.320 -0.007 0.000 0.208 255 K C 2.333 178.923 176.600 -0.017 0.000 1.048 255 K CA 1.883 58.162 56.287 -0.013 0.000 0.929 255 K CB -0.096 32.404 32.500 0.000 0.000 0.713 255 K HN 0.321 nan 8.250 nan 0.000 0.439 256 Q N 0.150 119.948 119.800 -0.002 0.000 2.050 256 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 256 Q C 2.175 178.124 176.000 -0.085 0.000 0.980 256 Q CA 1.396 57.195 55.803 -0.007 0.000 0.840 256 Q CB -0.060 28.708 28.738 0.050 0.000 0.898 256 Q HN 0.246 nan 8.270 nan 0.000 0.424 257 R N 0.422 120.864 120.500 -0.097 0.000 2.081 257 R HA -0.136 4.200 4.340 -0.007 0.000 0.235 257 R C 2.315 178.527 176.300 -0.148 0.000 1.131 257 R CA 1.240 57.242 56.100 -0.164 0.000 0.960 257 R CB -0.163 30.071 30.300 -0.109 0.000 0.856 257 R HN 0.366 nan 8.270 nan 0.000 0.436 258 Q N -0.098 119.642 119.800 -0.100 0.000 2.124 258 Q HA -0.140 4.196 4.340 -0.007 0.000 0.202 258 Q C 2.232 178.181 176.000 -0.086 0.000 0.977 258 Q CA 1.623 57.369 55.803 -0.095 0.000 0.850 258 Q CB -0.105 28.588 28.738 -0.074 0.000 0.901 258 Q HN 0.220 nan 8.270 nan 0.000 0.429 259 S N 0.706 116.364 115.700 -0.070 0.000 2.357 259 S HA -0.120 4.345 4.470 -0.007 0.000 0.221 259 S C 1.916 176.496 174.600 -0.033 0.000 1.031 259 S CA 0.675 58.852 58.200 -0.038 0.000 0.982 259 S CB -0.160 63.035 63.200 -0.008 0.000 0.853 259 S HN 0.297 nan 8.310 nan 0.000 0.458 260 L N 2.325 123.485 121.223 -0.105 0.000 2.012 260 L HA -0.003 4.332 4.340 -0.007 0.000 0.210 260 L C 2.490 179.312 176.870 -0.081 0.000 1.073 260 L CA 2.204 56.944 54.840 -0.166 0.000 0.748 260 L CB -0.855 40.959 42.059 -0.407 0.000 0.891 260 L HN 0.330 nan 8.230 nan 0.000 0.431 261 R N -0.395 120.049 120.500 -0.093 0.000 2.081 261 R HA -0.227 4.109 4.340 -0.007 0.000 0.235 261 R C 2.496 178.822 176.300 0.043 0.000 1.131 261 R CA 1.940 58.027 56.100 -0.021 0.000 0.960 261 R CB -0.283 29.889 30.300 -0.213 0.000 0.856 261 R HN 0.427 nan 8.270 nan 0.000 0.436 262 K N 0.107 120.512 120.400 0.009 0.000 2.057 262 K HA -0.138 4.178 4.320 -0.007 0.000 0.207 262 K C 2.111 178.801 176.600 0.150 0.000 1.049 262 K CA 1.775 58.092 56.287 0.051 0.000 0.931 262 K CB -0.019 32.477 32.500 -0.007 0.000 0.714 262 K HN 0.213 nan 8.250 nan 0.000 0.440 263 M N 0.155 119.857 119.600 0.169 0.000 2.132 263 M HA -0.147 4.329 4.480 -0.007 0.000 0.263 263 M C 2.154 178.537 176.300 0.138 0.000 1.065 263 M CA 1.108 56.514 55.300 0.178 0.000 1.122 263 M CB -0.092 32.587 32.600 0.132 0.000 1.365 263 M HN -0.014 nan 8.290 nan 0.000 0.411 264 V N 0.922 120.939 119.914 0.172 0.000 2.343 264 V HA -0.265 3.851 4.120 -0.007 0.000 0.247 264 V C 2.213 178.442 176.094 0.226 0.000 1.051 264 V CA 1.772 64.208 62.300 0.226 0.000 1.036 264 V CB -0.489 31.564 31.823 0.383 0.000 0.654 264 V HN 0.417 nan 8.190 nan 0.000 0.451 265 I N -0.100 120.621 120.570 0.252 0.000 2.226 265 I HA -0.218 3.948 4.170 -0.007 0.000 0.245 265 I C 2.253 178.453 176.117 0.138 0.000 1.100 265 I CA 1.554 62.979 61.300 0.209 0.000 1.374 265 I CB -0.487 37.612 38.000 0.165 0.000 1.057 265 I HN 0.302 nan 8.210 nan 0.000 0.413 266 D N 0.902 121.379 120.400 0.129 0.000 2.144 266 D HA -0.130 4.506 4.640 -0.007 0.000 0.199 266 D C 2.216 178.556 176.300 0.066 0.000 0.984 266 D CA 1.342 55.403 54.000 0.102 0.000 0.834 266 D CB -0.089 40.791 40.800 0.132 0.000 0.955 266 D HN 0.350 nan 8.370 nan 0.000 0.465 267 I N -0.010 120.599 120.570 0.065 0.000 2.233 267 I HA -0.181 3.985 4.170 -0.007 0.000 0.243 267 I C 2.360 178.508 176.117 0.052 0.000 1.093 267 I CA 0.483 61.805 61.300 0.035 0.000 1.380 267 I CB -0.116 37.897 38.000 0.021 0.000 1.067 267 I HN -0.128 nan 8.210 nan 0.000 0.413 268 V N 1.152 121.118 119.914 0.087 0.000 2.358 268 V HA -0.244 3.872 4.120 -0.007 0.000 0.246 268 V C 2.388 178.548 176.094 0.109 0.000 1.047 268 V CA 1.551 63.920 62.300 0.115 0.000 1.035 268 V CB -0.521 31.383 31.823 0.135 0.000 0.658 268 V HN 0.368 nan 8.190 nan 0.000 0.452 269 L N 0.301 121.575 121.223 0.086 0.000 2.191 269 L HA -0.141 4.195 4.340 -0.007 0.000 0.212 269 L C 2.497 179.394 176.870 0.046 0.000 1.103 269 L CA 1.329 56.206 54.840 0.061 0.000 0.769 269 L CB -0.639 41.449 42.059 0.049 0.000 0.908 269 L HN 0.384 nan 8.230 nan 0.000 0.438 270 A N -0.381 122.457 122.820 0.031 0.000 2.206 270 A HA -0.100 4.216 4.320 -0.007 0.000 0.211 270 A C 2.219 179.787 177.584 -0.027 0.000 1.158 270 A CA 1.379 53.404 52.037 -0.019 0.000 0.761 270 A CB -0.657 18.318 19.000 -0.042 0.000 0.801 270 A HN 0.506 nan 8.150 nan 0.000 0.473 271 T N -2.520 112.076 114.554 0.069 0.000 3.088 271 T HA -0.011 4.335 4.350 -0.007 0.000 0.259 271 T C 0.577 175.385 174.700 0.181 0.000 1.122 271 T CA 0.395 62.592 62.100 0.161 0.000 1.095 271 T CB -0.356 68.654 68.868 0.237 0.000 0.930 271 T HN 0.325 nan 8.240 nan 0.000 0.508 272 D N 1.332 121.803 120.400 0.118 0.000 2.401 272 D HA 0.038 4.674 4.640 -0.007 0.000 0.254 272 D C 1.220 177.587 176.300 0.112 0.000 1.192 272 D CA -0.316 53.752 54.000 0.113 0.000 0.885 272 D CB 0.830 41.671 40.800 0.068 0.000 1.147 272 D HN -0.038 nan 8.370 nan 0.000 0.478 273 M N 2.667 122.359 119.600 0.152 0.000 2.346 273 M HA -0.168 4.308 4.480 -0.007 0.000 0.263 273 M C 1.977 178.365 176.300 0.146 0.000 1.064 273 M CA 0.828 56.235 55.300 0.178 0.000 1.083 273 M CB -1.286 31.413 32.600 0.165 0.000 1.399 273 M HN 0.501 nan 8.290 nan 0.000 0.435 274 S N -0.553 115.205 115.700 0.098 0.000 2.507 274 S HA -0.063 4.403 4.470 -0.007 0.000 0.235 274 S C 1.520 176.160 174.600 0.067 0.000 0.988 274 S CA 0.646 58.893 58.200 0.078 0.000 0.944 274 S CB -0.137 63.095 63.200 0.053 0.000 0.762 274 S HN 0.339 nan 8.310 nan 0.000 0.526 275 K N 0.392 120.822 120.400 0.050 0.000 2.374 275 K HA 0.186 4.501 4.320 -0.007 0.000 0.196 275 K C 1.388 177.970 176.600 -0.031 0.000 1.023 275 K CA 0.418 56.704 56.287 -0.002 0.000 1.103 275 K CB -0.443 32.033 32.500 -0.040 0.000 0.848 275 K HN 0.627 nan 8.250 nan 0.000 0.528 276 H N 1.927 120.966 119.070 -0.051 0.000 2.265 276 H HA -0.092 4.459 4.556 -0.007 0.000 0.295 276 H C 1.901 177.244 175.328 0.025 0.000 1.084 276 H CA 2.192 58.229 56.048 -0.018 0.000 1.261 276 H CB 0.163 30.011 29.762 0.145 0.000 1.360 276 H HN -0.113 nan 8.280 nan 0.000 0.487 277 M N 0.536 120.113 119.600 -0.037 0.000 2.082 277 M HA -0.211 4.265 4.480 -0.007 0.000 0.258 277 M C 2.054 178.290 176.300 -0.106 0.000 1.071 277 M CA 1.485 56.739 55.300 -0.077 0.000 1.103 277 M CB -1.135 31.502 32.600 0.061 0.000 1.307 277 M HN 0.448 nan 8.290 nan 0.000 0.409 278 N N 0.447 119.111 118.700 -0.060 0.000 2.166 278 N HA -0.126 4.610 4.740 -0.007 0.000 0.186 278 N C 1.787 177.249 175.510 -0.079 0.000 1.019 278 N CA 0.946 53.966 53.050 -0.051 0.000 0.856 278 N CB -0.414 38.057 38.487 -0.026 0.000 0.993 278 N HN 0.173 nan 8.380 nan 0.000 0.426 279 L N 1.183 122.334 121.223 -0.121 0.000 2.042 279 L HA -0.100 4.236 4.340 -0.007 0.000 0.210 279 L C 2.133 178.930 176.870 -0.122 0.000 1.076 279 L CA 1.196 55.957 54.840 -0.131 0.000 0.749 279 L CB -0.885 41.046 42.059 -0.212 0.000 0.893 279 L HN 0.118 nan 8.230 nan 0.000 0.432 280 L N -0.708 120.397 121.223 -0.196 0.000 2.093 280 L HA -0.012 4.323 4.340 -0.007 0.000 0.208 280 L C 2.485 179.310 176.870 -0.077 0.000 1.085 280 L CA 1.910 56.659 54.840 -0.151 0.000 0.755 280 L CB -1.094 40.809 42.059 -0.261 0.000 0.904 280 L HN 0.229 nan 8.230 nan 0.000 0.435 281 A N -0.425 122.352 122.820 -0.072 0.000 1.873 281 A HA -0.260 4.055 4.320 -0.007 0.000 0.218 281 A C 2.013 179.581 177.584 -0.027 0.000 1.193 281 A CA 2.136 54.152 52.037 -0.035 0.000 0.629 281 A CB -0.967 18.017 19.000 -0.026 0.000 0.826 281 A HN 0.559 nan 8.150 nan 0.000 0.447 282 D N -0.592 119.790 120.400 -0.030 0.000 2.178 282 D HA -0.113 4.523 4.640 -0.007 0.000 0.201 282 D C 1.832 178.121 176.300 -0.018 0.000 0.980 282 D CA 1.242 55.230 54.000 -0.021 0.000 0.842 282 D CB -0.377 40.411 40.800 -0.020 0.000 0.948 282 D HN 0.360 nan 8.370 nan 0.000 0.472 283 L N 1.417 122.630 121.223 -0.017 0.000 2.046 283 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 283 L C 1.960 178.819 176.870 -0.018 0.000 1.077 283 L CA 1.741 56.578 54.840 -0.005 0.000 0.747 283 L CB -0.304 41.769 42.059 0.022 0.000 0.896 283 L HN -0.166 nan 8.230 nan 0.000 0.432 284 K N -1.189 119.201 120.400 -0.016 0.000 2.009 284 K HA -0.152 4.164 4.320 -0.007 0.000 0.210 284 K C 1.904 178.491 176.600 -0.021 0.000 1.049 284 K CA 2.042 58.320 56.287 -0.015 0.000 0.929 284 K CB -0.602 31.894 32.500 -0.008 0.000 0.714 284 K HN 0.372 nan 8.250 nan 0.000 0.440 285 T N 1.935 116.478 114.554 -0.018 0.000 2.665 285 T HA -0.230 4.115 4.350 -0.007 0.000 0.268 285 T C 1.760 176.444 174.700 -0.026 0.000 1.035 285 T CA 1.748 63.837 62.100 -0.019 0.000 1.151 285 T CB -0.187 68.672 68.868 -0.015 0.000 0.862 285 T HN 0.291 nan 8.240 nan 0.000 0.438 286 M N 0.964 120.546 119.600 -0.030 0.000 2.108 286 M HA -0.118 4.357 4.480 -0.007 0.000 0.261 286 M C 2.118 178.386 176.300 -0.053 0.000 1.066 286 M CA 1.598 56.874 55.300 -0.040 0.000 1.107 286 M CB -0.319 32.255 32.600 -0.042 0.000 1.356 286 M HN 0.086 nan 8.290 nan 0.000 0.406 287 V N 0.886 120.765 119.914 -0.057 0.000 2.594 287 V HA -0.252 3.864 4.120 -0.007 0.000 0.253 287 V C 1.992 178.053 176.094 -0.055 0.000 1.069 287 V CA 2.034 64.293 62.300 -0.068 0.000 1.082 287 V CB -0.949 30.835 31.823 -0.065 0.000 0.680 287 V HN 0.555 nan 8.190 nan 0.000 0.469 288 E N 0.569 120.744 120.200 -0.041 0.000 2.047 288 E HA -0.169 4.177 4.350 -0.007 0.000 0.191 288 E C 2.120 178.698 176.600 -0.037 0.000 0.987 288 E CA 1.820 58.199 56.400 -0.035 0.000 0.799 288 E CB -0.259 29.425 29.700 -0.025 0.000 0.752 288 E HN 0.753 nan 8.360 nan 0.000 0.449 289 T N -0.725 113.807 114.554 -0.036 0.000 3.188 289 T HA 0.103 4.449 4.350 -0.007 0.000 0.250 289 T C 0.544 175.218 174.700 -0.043 0.000 1.077 289 T CA -0.380 61.699 62.100 -0.035 0.000 0.967 289 T CB -0.047 68.804 68.868 -0.029 0.000 1.006 289 T HN -0.088 nan 8.240 nan 0.000 0.552 290 K N 1.940 122.308 120.400 -0.053 0.000 2.578 290 K HA -0.058 4.257 4.320 -0.007 0.000 0.279 290 K C -0.533 176.031 176.600 -0.060 0.000 0.983 290 K CA 0.783 57.031 56.287 -0.065 0.000 1.078 290 K CB 0.273 32.727 32.500 -0.077 0.000 0.852 290 K HN 0.378 nan 8.250 nan 0.000 0.490 291 K N 2.694 123.056 120.400 -0.064 0.000 2.422 291 K HA 0.425 4.741 4.320 -0.007 0.000 0.251 291 K C -1.004 175.556 176.600 -0.066 0.000 0.933 291 K CA -1.043 55.209 56.287 -0.058 0.000 0.798 291 K CB 2.229 34.698 32.500 -0.051 0.000 1.238 291 K HN 0.279 nan 8.250 nan 0.000 0.428 292 V N -0.070 119.809 119.914 -0.059 0.000 3.165 292 V HA 0.526 4.642 4.120 -0.007 0.000 0.307 292 V C 0.123 176.185 176.094 -0.053 0.000 1.281 292 V CA -0.671 61.592 62.300 -0.061 0.000 1.056 292 V CB 1.945 33.734 31.823 -0.057 0.000 1.178 292 V HN 1.072 nan 8.190 nan 0.000 0.475 293 T N -3.692 110.832 114.554 -0.050 0.000 2.591 293 T HA 0.282 4.628 4.350 -0.007 0.000 0.274 293 T C 1.109 175.788 174.700 -0.036 0.000 0.945 293 T CA 0.407 62.481 62.100 -0.043 0.000 1.087 293 T CB 1.003 69.843 68.868 -0.047 0.000 1.416 293 T HN 0.580 nan 8.240 nan 0.000 0.514 294 S N -0.195 115.486 115.700 -0.032 0.000 2.440 294 S HA 0.039 4.505 4.470 -0.007 0.000 0.238 294 S C 0.697 175.281 174.600 -0.027 0.000 1.010 294 S CA 0.861 59.045 58.200 -0.027 0.000 0.972 294 S CB -0.857 62.329 63.200 -0.024 0.000 0.774 294 S HN 0.675 nan 8.310 nan 0.000 0.501 295 S N -0.257 115.424 115.700 -0.032 0.000 2.549 295 S HA 0.568 5.034 4.470 -0.007 0.000 0.297 295 S C 0.841 175.419 174.600 -0.037 0.000 1.115 295 S CA -0.392 57.789 58.200 -0.032 0.000 1.059 295 S CB 1.592 64.772 63.200 -0.034 0.000 1.046 295 S HN 0.387 nan 8.310 nan 0.000 0.506 296 G N 1.051 109.831 108.800 -0.033 0.000 3.079 296 G HA2 0.134 4.090 3.960 -0.007 0.000 0.205 296 G HA3 0.134 4.090 3.960 -0.007 0.000 0.205 296 G C 0.149 175.019 174.900 -0.050 0.000 1.203 296 G CA 0.050 45.129 45.100 -0.036 0.000 0.929 296 G HN 0.486 nan 8.290 nan 0.000 0.498 297 V N 1.049 120.929 119.914 -0.057 0.000 2.498 297 V HA 0.229 4.345 4.120 -0.007 0.000 0.279 297 V C 0.575 176.614 176.094 -0.092 0.000 1.048 297 V CA -1.127 61.128 62.300 -0.075 0.000 0.967 297 V CB 1.525 33.304 31.823 -0.074 0.000 0.988 297 V HN 0.279 nan 8.190 nan 0.000 0.473 298 L N 5.383 126.536 121.223 -0.116 0.000 2.506 298 L HA 0.182 4.518 4.340 -0.007 0.000 0.281 298 L C -0.346 176.443 176.870 -0.135 0.000 1.228 298 L CA 0.446 55.208 54.840 -0.129 0.000 0.850 298 L CB 0.405 42.370 42.059 -0.157 0.000 1.110 298 L HN 0.626 nan 8.230 nan 0.000 0.496 299 L N 5.953 127.107 121.223 -0.115 0.000 2.298 299 L HA 0.562 4.898 4.340 -0.007 0.000 0.284 299 L C -1.387 175.422 176.870 -0.103 0.000 1.013 299 L CA -0.018 54.759 54.840 -0.104 0.000 0.824 299 L CB 0.788 42.802 42.059 -0.075 0.000 1.221 299 L HN 0.543 nan 8.230 nan 0.000 0.418 300 L N 5.512 126.664 121.223 -0.119 0.000 2.406 300 L HA 0.451 4.787 4.340 -0.007 0.000 0.270 300 L C -0.212 176.619 176.870 -0.064 0.000 0.982 300 L CA -0.627 54.156 54.840 -0.095 0.000 0.843 300 L CB 1.547 43.527 42.059 -0.131 0.000 1.225 300 L HN 0.555 nan 8.230 nan 0.000 0.412 301 D N 1.529 121.909 120.400 -0.034 0.000 2.188 301 D HA -0.038 4.598 4.640 -0.007 0.000 0.239 301 D C 0.580 176.892 176.300 0.019 0.000 1.059 301 D CA 0.815 54.809 54.000 -0.010 0.000 0.931 301 D CB -0.142 40.654 40.800 -0.006 0.000 1.011 301 D HN 0.655 nan 8.370 nan 0.000 0.424 302 N N -0.459 118.260 118.700 0.032 0.000 2.267 302 N HA -0.140 4.596 4.740 -0.007 0.000 0.226 302 N C 0.741 176.315 175.510 0.106 0.000 1.314 302 N CA -0.262 52.832 53.050 0.073 0.000 0.887 302 N CB 0.362 38.889 38.487 0.066 0.000 1.120 302 N HN 0.132 nan 8.380 nan 0.000 0.440 303 Y N 0.428 120.745 120.300 0.028 0.000 2.181 303 Y HA -0.225 4.321 4.550 -0.007 0.000 0.288 303 Y C 2.665 178.591 175.900 0.045 0.000 1.146 303 Y CA 2.013 60.137 58.100 0.041 0.000 1.164 303 Y CB -0.706 37.773 38.460 0.031 0.000 0.982 303 Y HN 0.741 nan 8.280 nan 0.000 0.515 304 S N -0.126 115.651 115.700 0.127 0.000 2.380 304 S HA -0.234 4.231 4.470 -0.007 0.000 0.229 304 S C 1.698 176.276 174.600 -0.036 0.000 1.043 304 S CA 2.120 60.345 58.200 0.042 0.000 1.038 304 S CB -0.505 62.740 63.200 0.075 0.000 0.872 304 S HN 0.645 nan 8.310 nan 0.000 0.456 305 D N 0.276 120.664 120.400 -0.020 0.000 2.213 305 D HA 0.049 4.685 4.640 -0.007 0.000 0.205 305 D C 2.298 178.590 176.300 -0.013 0.000 0.961 305 D CA 0.608 54.597 54.000 -0.019 0.000 0.853 305 D CB -0.240 40.551 40.800 -0.013 0.000 0.967 305 D HN 0.469 nan 8.370 nan 0.000 0.496 306 R N 0.212 120.696 120.500 -0.027 0.000 2.075 306 R HA -0.028 4.308 4.340 -0.007 0.000 0.232 306 R C 2.192 178.493 176.300 0.002 0.000 1.126 306 R CA 0.546 56.686 56.100 0.066 0.000 0.963 306 R CB -0.194 30.149 30.300 0.072 0.000 0.858 306 R HN 0.091 nan 8.270 nan 0.000 0.435 307 I N 1.271 121.682 120.570 -0.266 0.000 2.439 307 I HA -0.210 3.955 4.170 -0.007 0.000 0.251 307 I C 2.491 178.531 176.117 -0.128 0.000 1.139 307 I CA 1.286 62.400 61.300 -0.311 0.000 1.438 307 I CB -0.254 37.364 38.000 -0.638 0.000 1.085 307 I HN 0.145 nan 8.210 nan 0.000 0.427 308 Q N 0.383 120.136 119.800 -0.080 0.000 2.050 308 Q HA -0.158 4.177 4.340 -0.007 0.000 0.202 308 Q C 2.177 178.198 176.000 0.036 0.000 0.980 308 Q CA 2.357 58.148 55.803 -0.021 0.000 0.840 308 Q CB -0.307 28.424 28.738 -0.012 0.000 0.898 308 Q HN 0.408 nan 8.270 nan 0.000 0.424 309 V N 1.367 121.332 119.914 0.084 0.000 2.358 309 V HA -0.260 3.856 4.120 -0.007 0.000 0.246 309 V C 2.603 178.805 176.094 0.179 0.000 1.047 309 V CA 1.429 63.846 62.300 0.195 0.000 1.035 309 V CB -0.573 31.413 31.823 0.271 0.000 0.658 309 V HN 0.291 nan 8.190 nan 0.000 0.452 310 L N -0.609 120.632 121.223 0.030 0.000 2.093 310 L HA -0.216 4.119 4.340 -0.007 0.000 0.208 310 L C 2.690 179.520 176.870 -0.067 0.000 1.085 310 L CA 1.557 56.330 54.840 -0.112 0.000 0.755 310 L CB -0.598 41.323 42.059 -0.230 0.000 0.904 310 L HN 0.373 nan 8.230 nan 0.000 0.435 311 Q N -0.264 119.512 119.800 -0.039 0.000 2.020 311 Q HA -0.178 4.158 4.340 -0.007 0.000 0.202 311 Q C 2.023 178.014 176.000 -0.016 0.000 0.982 311 Q CA 1.368 57.151 55.803 -0.033 0.000 0.838 311 Q CB -0.171 28.545 28.738 -0.037 0.000 0.899 311 Q HN 0.471 nan 8.270 nan 0.000 0.423 312 N N 0.438 119.150 118.700 0.019 0.000 2.309 312 N HA -0.129 4.606 4.740 -0.007 0.000 0.182 312 N C 1.654 177.060 175.510 -0.174 0.000 1.018 312 N CA 0.886 53.955 53.050 0.032 0.000 0.876 312 N CB -0.091 38.483 38.487 0.145 0.000 0.972 312 N HN 0.295 nan 8.380 nan 0.000 0.434 313 M N 0.436 119.923 119.600 -0.189 0.000 2.099 313 M HA -0.111 4.365 4.480 -0.007 0.000 0.262 313 M C 1.694 177.769 176.300 -0.374 0.000 1.067 313 M CA 1.345 56.344 55.300 -0.502 0.000 1.124 313 M CB 0.057 32.552 32.600 -0.175 0.000 1.353 313 M HN -0.153 nan 8.290 nan 0.000 0.410 314 V N -0.151 119.645 119.914 -0.196 0.000 2.667 314 V HA -0.245 3.871 4.120 -0.007 0.000 0.252 314 V C 2.302 178.315 176.094 -0.134 0.000 1.065 314 V CA 2.055 64.256 62.300 -0.165 0.000 1.083 314 V CB -1.206 30.541 31.823 -0.127 0.000 0.692 314 V HN 0.604 nan 8.190 nan 0.000 0.468 315 H N -0.441 118.510 119.070 -0.198 0.000 2.357 315 H HA -0.158 4.394 4.556 -0.007 0.000 0.301 315 H C 2.234 177.453 175.328 -0.182 0.000 1.082 315 H CA 2.207 58.175 56.048 -0.134 0.000 1.342 315 H CB -0.543 29.167 29.762 -0.086 0.000 1.389 315 H HN 0.398 nan 8.280 nan 0.000 0.511 316 C N 0.439 119.478 119.300 -0.434 0.000 2.429 316 C HA 0.013 4.469 4.460 -0.007 0.000 0.277 316 C C 3.113 178.004 174.990 -0.164 0.000 1.262 316 C CA 0.994 59.611 59.018 -0.668 0.000 1.733 316 C CB -1.322 25.550 27.740 -1.446 0.000 2.010 316 C HN 0.782 nan 8.230 nan 0.000 0.483 317 A N 0.387 123.118 122.820 -0.148 0.000 1.902 317 A HA -0.254 4.062 4.320 -0.007 0.000 0.217 317 A C 1.841 179.378 177.584 -0.079 0.000 1.181 317 A CA 2.371 54.392 52.037 -0.027 0.000 0.623 317 A CB -0.727 18.207 19.000 -0.110 0.000 0.818 317 A HN 0.574 nan 8.150 nan 0.000 0.443 318 D N -0.651 119.679 120.400 -0.117 0.000 2.219 318 D HA -0.033 4.602 4.640 -0.007 0.000 0.205 318 D C 1.000 177.343 176.300 0.071 0.000 0.970 318 D CA 0.757 54.742 54.000 -0.024 0.000 0.851 318 D CB -0.089 40.707 40.800 -0.007 0.000 0.943 318 D HN 0.392 nan 8.370 nan 0.000 0.488 319 L N 0.315 121.544 121.223 0.011 0.000 3.094 319 L HA 0.234 4.570 4.340 -0.007 0.000 0.254 319 L C 1.139 178.143 176.870 0.224 0.000 1.298 319 L CA -0.081 54.806 54.840 0.079 0.000 1.050 319 L CB 0.369 42.377 42.059 -0.086 0.000 1.420 319 L HN 0.010 nan 8.230 nan 0.000 0.548 320 S N -3.347 112.448 115.700 0.159 0.000 2.540 320 S HA 0.022 4.488 4.470 -0.007 0.000 0.218 320 S C 1.152 175.687 174.600 -0.109 0.000 0.977 320 S CA -0.230 58.053 58.200 0.138 0.000 0.918 320 S CB -0.185 63.118 63.200 0.171 0.000 0.806 320 S HN 0.491 nan 8.310 nan 0.000 0.496 321 N N 3.070 121.697 118.700 -0.122 0.000 2.036 321 N HA -0.079 4.657 4.740 -0.007 0.000 0.195 321 N C -1.313 174.041 175.510 -0.260 0.000 1.037 321 N CA 1.651 54.646 53.050 -0.091 0.000 0.855 321 N CB -0.954 37.572 38.487 0.066 0.000 1.033 321 N HN 0.415 nan 8.380 nan 0.000 0.423 322 P HA -0.085 nan 4.420 nan 0.000 0.228 322 P C 1.017 177.928 177.300 -0.648 0.000 1.151 322 P CA 1.216 63.586 63.100 -1.218 0.000 0.770 322 P CB -0.064 31.231 31.700 -0.675 0.000 0.786 323 T N -5.282 109.028 114.554 -0.405 0.000 3.086 323 T HA 0.145 4.490 4.350 -0.007 0.000 0.250 323 T C 0.841 175.545 174.700 0.007 0.000 1.074 323 T CA -0.080 61.855 62.100 -0.275 0.000 0.988 323 T CB -0.235 68.316 68.868 -0.528 0.000 0.988 323 T HN -0.159 nan 8.240 nan 0.000 0.530 324 K N 2.091 122.472 120.400 -0.030 0.000 2.098 324 K HA 0.466 4.782 4.320 -0.007 0.000 0.244 324 K C -2.804 173.852 176.600 0.093 0.000 1.014 324 K CA -2.826 53.485 56.287 0.039 0.000 0.917 324 K CB 0.131 32.638 32.500 0.012 0.000 1.072 324 K HN 0.039 nan 8.250 nan 0.000 0.477 325 P HA -0.060 nan 4.420 nan 0.000 0.265 325 P C 0.936 178.281 177.300 0.075 0.000 1.187 325 P CA -0.109 63.034 63.100 0.071 0.000 0.766 325 P CB 0.386 32.123 31.700 0.061 0.000 0.820 326 L N 3.591 124.820 121.223 0.010 0.000 2.103 326 L HA -0.272 4.064 4.340 -0.007 0.000 0.215 326 L C 2.223 179.016 176.870 -0.129 0.000 1.080 326 L CA 1.959 56.750 54.840 -0.081 0.000 0.764 326 L CB -1.140 40.699 42.059 -0.367 0.000 0.890 326 L HN 0.481 nan 8.230 nan 0.000 0.435 327 Q N -0.896 118.828 119.800 -0.127 0.000 2.096 327 Q HA -0.221 4.115 4.340 -0.007 0.000 0.204 327 Q C 2.233 178.170 176.000 -0.105 0.000 0.982 327 Q CA 2.172 57.886 55.803 -0.147 0.000 0.850 327 Q CB -0.112 28.544 28.738 -0.136 0.000 0.901 327 Q HN 0.641 nan 8.270 nan 0.000 0.422 328 L N -0.572 120.656 121.223 0.008 0.000 2.068 328 L HA -0.150 4.186 4.340 -0.007 0.000 0.204 328 L C 2.536 179.532 176.870 0.211 0.000 1.076 328 L CA 0.938 55.830 54.840 0.087 0.000 0.753 328 L CB -0.783 41.391 42.059 0.193 0.000 0.910 328 L HN 0.279 nan 8.230 nan 0.000 0.439 329 Y N 1.679 122.080 120.300 0.168 0.000 2.151 329 Y HA -0.284 4.262 4.550 -0.007 0.000 0.284 329 Y C 2.677 178.715 175.900 0.230 0.000 1.166 329 Y CA 1.502 59.773 58.100 0.285 0.000 1.163 329 Y CB -0.476 38.106 38.460 0.204 0.000 0.974 329 Y HN 0.042 nan 8.280 nan 0.000 0.511 330 R N -0.189 120.306 120.500 -0.008 0.000 2.096 330 R HA -0.179 4.157 4.340 -0.007 0.000 0.235 330 R C 2.296 178.532 176.300 -0.107 0.000 1.127 330 R CA 1.665 57.687 56.100 -0.130 0.000 0.968 330 R CB -0.330 29.839 30.300 -0.218 0.000 0.861 330 R HN 0.542 nan 8.270 nan 0.000 0.440 331 Q N -0.746 118.924 119.800 -0.216 0.000 2.124 331 Q HA -0.181 4.154 4.340 -0.007 0.000 0.202 331 Q C 1.762 177.609 176.000 -0.255 0.000 0.977 331 Q CA 1.469 57.009 55.803 -0.438 0.000 0.850 331 Q CB -0.086 28.071 28.738 -0.968 0.000 0.901 331 Q HN 0.481 nan 8.270 nan 0.000 0.429 332 W N 0.296 121.663 121.300 0.111 0.000 2.381 332 W HA -0.130 4.526 4.660 -0.007 0.000 0.301 332 W C 2.424 179.020 176.519 0.128 0.000 1.205 332 W CA 0.970 58.458 57.345 0.238 0.000 1.285 332 W CB -0.179 29.500 29.460 0.364 0.000 1.133 332 W HN 0.059 nan 8.180 nan 0.000 0.521 333 T N 0.103 114.807 114.554 0.251 0.000 2.746 333 T HA -0.202 4.144 4.350 -0.007 0.000 0.267 333 T C 1.004 175.673 174.700 -0.052 0.000 1.039 333 T CA 1.788 63.902 62.100 0.023 0.000 1.142 333 T CB -0.512 68.322 68.868 -0.057 0.000 0.866 333 T HN 0.014 nan 8.240 nan 0.000 0.444 334 D N 0.829 121.213 120.400 -0.027 0.000 2.149 334 D HA -0.044 4.592 4.640 -0.007 0.000 0.198 334 D C 2.391 178.658 176.300 -0.056 0.000 0.990 334 D CA 0.984 54.953 54.000 -0.052 0.000 0.839 334 D CB -0.183 40.569 40.800 -0.081 0.000 0.948 334 D HN 0.334 nan 8.370 nan 0.000 0.460 335 R N -0.226 120.278 120.500 0.006 0.000 2.062 335 R HA -0.031 4.305 4.340 -0.007 0.000 0.229 335 R C 2.297 178.591 176.300 -0.010 0.000 1.128 335 R CA 0.508 56.649 56.100 0.067 0.000 0.960 335 R CB -0.368 30.066 30.300 0.223 0.000 0.855 335 R HN 0.123 nan 8.270 nan 0.000 0.432 336 I N 0.736 121.234 120.570 -0.121 0.000 2.286 336 I HA -0.251 3.914 4.170 -0.007 0.000 0.248 336 I C 1.883 177.526 176.117 -0.788 0.000 1.115 336 I CA 1.553 62.477 61.300 -0.627 0.000 1.392 336 I CB -0.037 37.335 38.000 -1.046 0.000 1.065 336 I HN 0.134 nan 8.210 nan 0.000 0.418 337 M N -0.273 118.951 119.600 -0.628 0.000 2.117 337 M HA -0.213 4.263 4.480 -0.007 0.000 0.262 337 M C 2.246 178.171 176.300 -0.626 0.000 1.065 337 M CA 1.564 56.409 55.300 -0.757 0.000 1.114 337 M CB -1.483 30.814 32.600 -0.505 0.000 1.361 337 M HN 0.390 nan 8.290 nan 0.000 0.408 338 E N 0.280 120.338 120.200 -0.237 0.000 2.051 338 E HA -0.243 4.103 4.350 -0.007 0.000 0.192 338 E C 1.958 178.555 176.600 -0.007 0.000 0.991 338 E CA 1.463 57.850 56.400 -0.023 0.000 0.799 338 E CB 0.010 29.721 29.700 0.017 0.000 0.748 338 E HN 0.560 nan 8.360 nan 0.000 0.449 339 E N -0.736 119.438 120.200 -0.043 0.000 2.077 339 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 339 E C 1.867 178.550 176.600 0.138 0.000 0.989 339 E CA 0.974 57.405 56.400 0.050 0.000 0.800 339 E CB -0.072 29.665 29.700 0.062 0.000 0.746 339 E HN 0.221 nan 8.360 nan 0.000 0.452 340 F N 0.110 119.923 119.950 -0.229 0.000 2.075 340 F HA -0.173 4.350 4.527 -0.007 0.000 0.297 340 F C 2.081 177.818 175.800 -0.104 0.000 1.113 340 F CA 0.941 58.796 58.000 -0.242 0.000 1.218 340 F CB -1.002 37.740 39.000 -0.430 0.000 0.984 340 F HN 0.106 nan 8.300 nan 0.000 0.472 341 F N 0.135 120.175 119.950 0.150 0.000 2.216 341 F HA -0.156 4.367 4.527 -0.007 0.000 0.300 341 F C 2.518 178.321 175.800 0.005 0.000 1.085 341 F CA 1.075 59.098 58.000 0.038 0.000 1.326 341 F CB -1.259 37.741 39.000 0.001 0.000 1.027 341 F HN -0.103 nan 8.300 nan 0.000 0.497 342 R N 0.939 121.552 120.500 0.188 0.000 2.075 342 R HA -0.169 4.166 4.340 -0.007 0.000 0.232 342 R C 2.139 178.454 176.300 0.024 0.000 1.126 342 R CA 1.701 57.855 56.100 0.090 0.000 0.963 342 R CB -0.905 29.434 30.300 0.066 0.000 0.858 342 R HN 0.434 nan 8.270 nan 0.000 0.435 343 Q N -0.946 118.847 119.800 -0.011 0.000 2.079 343 Q HA -0.069 4.266 4.340 -0.007 0.000 0.200 343 Q C 1.819 177.796 176.000 -0.038 0.000 0.974 343 Q CA 1.766 57.486 55.803 -0.139 0.000 0.840 343 Q CB -0.467 28.156 28.738 -0.190 0.000 0.898 343 Q HN 0.498 nan 8.270 nan 0.000 0.430 344 G N 0.651 109.475 108.800 0.041 0.000 2.440 344 G HA2 -0.272 3.683 3.960 -0.007 0.000 0.218 344 G HA3 -0.272 3.683 3.960 -0.007 0.000 0.218 344 G C 0.924 175.870 174.900 0.077 0.000 1.154 344 G CA 1.082 46.228 45.100 0.077 0.000 0.767 344 G HN 0.389 nan 8.290 nan 0.000 0.552 345 D N 0.382 120.822 120.400 0.067 0.000 2.144 345 D HA -0.037 4.599 4.640 -0.007 0.000 0.199 345 D C 2.690 179.035 176.300 0.075 0.000 0.984 345 D CA 0.569 54.604 54.000 0.058 0.000 0.834 345 D CB -0.185 40.641 40.800 0.044 0.000 0.955 345 D HN 0.298 nan 8.370 nan 0.000 0.465 346 R N 0.584 121.128 120.500 0.073 0.000 2.073 346 R HA -0.023 4.313 4.340 -0.007 0.000 0.229 346 R C 2.184 178.612 176.300 0.213 0.000 1.120 346 R CA 0.820 56.994 56.100 0.123 0.000 0.967 346 R CB -0.094 30.247 30.300 0.068 0.000 0.862 346 R HN 0.304 nan 8.270 nan 0.000 0.436 347 E N 0.361 120.702 120.200 0.234 0.000 2.077 347 E HA -0.198 4.147 4.350 -0.007 0.000 0.193 347 E C 2.090 178.768 176.600 0.130 0.000 0.989 347 E CA 0.908 57.451 56.400 0.239 0.000 0.800 347 E CB -0.060 29.766 29.700 0.210 0.000 0.746 347 E HN 0.199 nan 8.360 nan 0.000 0.452 348 R N 1.169 121.732 120.500 0.106 0.000 2.075 348 R HA -0.158 4.177 4.340 -0.007 0.000 0.232 348 R C 2.028 178.371 176.300 0.071 0.000 1.126 348 R CA 1.487 57.636 56.100 0.081 0.000 0.963 348 R CB 0.073 30.423 30.300 0.084 0.000 0.858 348 R HN 0.167 nan 8.270 nan 0.000 0.435 349 E N -0.077 120.170 120.200 0.078 0.000 2.070 349 E HA -0.230 4.116 4.350 -0.007 0.000 0.197 349 E C 1.937 178.572 176.600 0.057 0.000 1.004 349 E CA 1.415 57.855 56.400 0.066 0.000 0.805 349 E CB -0.064 29.680 29.700 0.073 0.000 0.744 349 E HN 0.313 nan 8.360 nan 0.000 0.451 350 R N -0.389 120.153 120.500 0.070 0.000 2.323 350 R HA 0.041 4.376 4.340 -0.007 0.000 0.198 350 R C 1.093 177.408 176.300 0.025 0.000 0.988 350 R CA 0.487 56.614 56.100 0.045 0.000 1.041 350 R CB 0.151 30.479 30.300 0.047 0.000 0.926 350 R HN 0.275 nan 8.270 nan 0.000 0.476 351 G N 1.121 109.940 108.800 0.033 0.000 2.198 351 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.260 351 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.260 351 G C 0.072 174.981 174.900 0.014 0.000 1.025 351 G CA 0.253 45.366 45.100 0.021 0.000 0.769 351 G HN 0.193 nan 8.290 nan 0.000 0.507 352 M N -0.337 119.277 119.600 0.024 0.000 2.471 352 M HA 0.436 4.912 4.480 -0.007 0.000 0.309 352 M C 0.651 176.968 176.300 0.029 0.000 1.186 352 M CA -0.630 54.677 55.300 0.012 0.000 1.008 352 M CB 1.044 33.647 32.600 0.006 0.000 1.551 352 M HN 0.260 nan 8.290 nan 0.000 0.477 353 E N 1.425 121.637 120.200 0.019 0.000 2.360 353 E HA 0.195 4.541 4.350 -0.007 0.000 0.269 353 E C -1.202 175.421 176.600 0.039 0.000 1.022 353 E CA -0.262 56.152 56.400 0.023 0.000 0.887 353 E CB 0.617 30.323 29.700 0.011 0.000 0.990 353 E HN 0.445 nan 8.360 nan 0.000 0.426 354 I N 3.702 124.297 120.570 0.041 0.000 2.471 354 I HA 0.008 4.174 4.170 -0.007 0.000 0.286 354 I C 0.587 176.715 176.117 0.018 0.000 1.079 354 I CA -0.180 61.147 61.300 0.046 0.000 1.398 354 I CB 1.169 39.202 38.000 0.055 0.000 1.403 354 I HN 0.462 nan 8.210 nan 0.000 0.530 355 S N 7.359 123.057 115.700 -0.002 0.000 2.576 355 S HA 0.110 4.576 4.470 -0.007 0.000 0.272 355 S C -2.142 172.408 174.600 -0.083 0.000 1.352 355 S CA -0.744 57.421 58.200 -0.058 0.000 1.021 355 S CB 0.083 63.213 63.200 -0.116 0.000 0.887 355 S HN 0.417 nan 8.310 nan 0.000 0.542 356 P HA 0.116 nan 4.420 nan 0.000 0.264 356 P C 0.267 177.501 177.300 -0.108 0.000 1.193 356 P CA 0.463 63.518 63.100 -0.074 0.000 0.763 356 P CB 0.066 31.726 31.700 -0.067 0.000 0.810 357 M N -0.287 119.316 119.600 0.004 0.000 2.939 357 M HA -0.243 4.233 4.480 -0.007 0.000 0.194 357 M C 0.061 176.449 176.300 0.146 0.000 0.617 357 M CA 0.660 56.019 55.300 0.098 0.000 0.734 357 M CB -2.663 30.023 32.600 0.143 0.000 2.637 357 M HN 0.339 nan 8.290 nan 0.000 0.316 358 C N 0.340 119.678 119.300 0.064 0.000 2.855 358 C HA 0.215 4.671 4.460 -0.007 0.000 0.279 358 C C 0.868 176.040 174.990 0.305 0.000 1.270 358 C CA -0.251 58.854 59.018 0.145 0.000 1.702 358 C CB -0.611 27.097 27.740 -0.053 0.000 1.949 358 C HN 0.412 nan 8.230 nan 0.000 0.618 359 D N 1.487 122.042 120.400 0.259 0.000 2.443 359 D HA 0.109 4.745 4.640 -0.007 0.000 0.221 359 D C 1.286 177.561 176.300 -0.042 0.000 1.097 359 D CA -0.099 53.969 54.000 0.115 0.000 0.865 359 D CB 0.742 41.594 40.800 0.087 0.000 1.034 359 D HN 0.475 nan 8.370 nan 0.000 0.511 360 K N 2.892 123.018 120.400 -0.457 0.000 2.281 360 K HA -0.166 4.150 4.320 -0.007 0.000 0.203 360 K C 0.700 176.934 176.600 -0.610 0.000 1.046 360 K CA 1.030 56.631 56.287 -1.143 0.000 0.938 360 K CB -0.056 31.697 32.500 -1.246 0.000 0.737 360 K HN 0.410 nan 8.250 nan 0.000 0.458 361 H N 0.606 119.559 119.070 -0.195 0.000 2.551 361 H HA 0.166 4.718 4.556 -0.007 0.000 0.266 361 H C 0.052 175.345 175.328 -0.059 0.000 0.964 361 H CA 0.376 56.357 56.048 -0.111 0.000 1.180 361 H CB 0.333 30.054 29.762 -0.068 0.000 1.408 361 H HN 0.277 nan 8.280 nan 0.000 0.563 362 N N 0.601 119.336 118.700 0.058 0.000 2.687 362 N HA 0.348 5.084 4.740 -0.007 0.000 0.275 362 N C -0.768 174.790 175.510 0.079 0.000 1.789 362 N CA 0.016 53.105 53.050 0.065 0.000 0.806 362 N CB 1.571 40.099 38.487 0.070 0.000 1.256 362 N HN 0.099 nan 8.380 nan 0.000 0.500 363 A N -0.084 122.784 122.820 0.080 0.000 2.309 363 A HA 0.856 5.172 4.320 -0.007 0.000 0.317 363 A C 0.006 177.664 177.584 0.123 0.000 1.134 363 A CA -0.509 51.621 52.037 0.156 0.000 0.866 363 A CB 1.065 20.242 19.000 0.295 0.000 1.329 363 A HN 0.089 nan 8.150 nan 0.000 0.477 364 S N -0.004 115.779 115.700 0.137 0.000 2.605 364 S HA 0.185 4.650 4.470 -0.007 0.000 0.142 364 S C 0.774 175.436 174.600 0.105 0.000 1.452 364 S CA -0.362 57.900 58.200 0.104 0.000 1.240 364 S CB 0.550 63.799 63.200 0.082 0.000 1.538 364 S HN 0.557 nan 8.310 nan 0.000 0.394 365 V N 1.557 121.546 119.914 0.126 0.000 2.277 365 V HA -0.294 3.822 4.120 -0.007 0.000 0.253 365 V C 2.288 178.419 176.094 0.061 0.000 1.067 365 V CA 2.214 64.568 62.300 0.091 0.000 1.047 365 V CB -0.517 31.384 31.823 0.131 0.000 0.649 365 V HN 0.549 nan 8.190 nan 0.000 0.447 366 E N -0.011 120.266 120.200 0.129 0.000 2.047 366 E HA -0.158 4.188 4.350 -0.007 0.000 0.191 366 E C 2.256 178.919 176.600 0.105 0.000 0.987 366 E CA 1.097 57.608 56.400 0.186 0.000 0.799 366 E CB -0.317 29.498 29.700 0.192 0.000 0.752 366 E HN 0.539 nan 8.360 nan 0.000 0.449 367 K N 0.305 120.759 120.400 0.090 0.000 2.103 367 K HA -0.065 4.251 4.320 -0.007 0.000 0.207 367 K C 2.313 178.967 176.600 0.090 0.000 1.048 367 K CA 1.327 57.667 56.287 0.088 0.000 0.930 367 K CB -0.126 32.422 32.500 0.079 0.000 0.716 367 K HN -0.020 nan 8.250 nan 0.000 0.444 368 S N 0.917 116.657 115.700 0.067 0.000 2.368 368 S HA -0.108 4.358 4.470 -0.007 0.000 0.224 368 S C 1.861 176.504 174.600 0.072 0.000 1.029 368 S CA 0.942 59.181 58.200 0.064 0.000 0.988 368 S CB -0.060 63.160 63.200 0.033 0.000 0.838 368 S HN 0.252 nan 8.310 nan 0.000 0.462 369 Q N 0.776 120.559 119.800 -0.028 0.000 2.124 369 Q HA -0.001 4.335 4.340 -0.007 0.000 0.202 369 Q C 2.390 178.459 176.000 0.115 0.000 0.977 369 Q CA 0.884 56.660 55.803 -0.045 0.000 0.850 369 Q CB -0.770 27.597 28.738 -0.620 0.000 0.901 369 Q HN 0.417 nan 8.270 nan 0.000 0.429 370 V N 0.187 120.167 119.914 0.110 0.000 2.307 370 V HA -0.183 3.933 4.120 -0.007 0.000 0.245 370 V C 2.293 178.504 176.094 0.194 0.000 1.045 370 V CA 1.965 64.360 62.300 0.159 0.000 1.024 370 V CB -1.151 30.759 31.823 0.145 0.000 0.651 370 V HN 0.427 nan 8.190 nan 0.000 0.449 371 G N -0.880 108.062 108.800 0.236 0.000 2.418 371 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.217 371 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.217 371 G C 1.542 176.693 174.900 0.418 0.000 1.158 371 G CA 0.876 46.193 45.100 0.360 0.000 0.771 371 G HN 0.444 nan 8.290 nan 0.000 0.545 372 F N 1.669 121.709 119.950 0.150 0.000 2.126 372 F HA -0.043 4.480 4.527 -0.007 0.000 0.299 372 F C 2.401 178.282 175.800 0.134 0.000 1.096 372 F CA 0.932 59.002 58.000 0.117 0.000 1.255 372 F CB -0.298 38.736 39.000 0.056 0.000 0.997 372 F HN 0.127 nan 8.300 nan 0.000 0.479 373 I N -0.156 120.451 120.570 0.061 0.000 2.233 373 I HA -0.257 3.909 4.170 -0.007 0.000 0.243 373 I C 2.083 178.211 176.117 0.019 0.000 1.093 373 I CA 1.401 62.674 61.300 -0.046 0.000 1.380 373 I CB -0.647 37.387 38.000 0.057 0.000 1.067 373 I HN 0.017 nan 8.210 nan 0.000 0.413 374 D N 0.419 120.833 120.400 0.023 0.000 2.144 374 D HA -0.199 4.437 4.640 -0.007 0.000 0.199 374 D C 1.918 178.076 176.300 -0.237 0.000 0.984 374 D CA 1.841 55.751 54.000 -0.150 0.000 0.834 374 D CB -0.207 40.422 40.800 -0.285 0.000 0.955 374 D HN 0.426 nan 8.370 nan 0.000 0.465 375 Y N -0.549 119.796 120.300 0.075 0.000 2.509 375 Y HA 0.267 4.813 4.550 -0.007 0.000 0.270 375 Y C 2.129 178.079 175.900 0.085 0.000 1.103 375 Y CA 0.064 58.218 58.100 0.090 0.000 1.278 375 Y CB 0.537 39.055 38.460 0.096 0.000 1.087 375 Y HN -0.088 nan 8.280 nan 0.000 0.542 376 I N -2.366 118.280 120.570 0.126 0.000 3.674 376 I HA -0.061 4.104 4.170 -0.007 0.000 0.248 376 I C 1.794 177.865 176.117 -0.077 0.000 1.134 376 I CA 0.241 61.526 61.300 -0.025 0.000 1.519 376 I CB -0.347 37.564 38.000 -0.149 0.000 1.598 376 I HN -0.232 nan 8.210 nan 0.000 0.442 377 V N 1.454 121.191 119.914 -0.295 0.000 2.233 377 V HA -0.329 3.787 4.120 -0.007 0.000 0.247 377 V C 2.512 178.661 176.094 0.093 0.000 1.050 377 V CA 2.355 64.557 62.300 -0.164 0.000 1.010 377 V CB -1.091 30.496 31.823 -0.394 0.000 0.637 377 V HN 0.500 nan 8.190 nan 0.000 0.444 378 H N 1.060 120.133 119.070 0.005 0.000 2.352 378 H HA -0.109 4.443 4.556 -0.007 0.000 0.299 378 H C 0.022 175.415 175.328 0.108 0.000 1.097 378 H CA 2.303 58.393 56.048 0.070 0.000 1.311 378 H CB -1.028 28.744 29.762 0.015 0.000 1.377 378 H HN 0.330 nan 8.280 nan 0.000 0.504 379 P HA -0.138 nan 4.420 nan 0.000 0.217 379 P C 1.943 179.294 177.300 0.085 0.000 1.150 379 P CA 0.859 64.047 63.100 0.147 0.000 0.832 379 P CB -0.133 31.674 31.700 0.179 0.000 0.787 380 L N -1.629 119.653 121.223 0.099 0.000 1.988 380 L HA -0.036 4.300 4.340 -0.007 0.000 0.207 380 L C 2.058 178.893 176.870 -0.059 0.000 1.071 380 L CA 1.796 56.650 54.840 0.023 0.000 0.744 380 L CB -1.485 40.569 42.059 -0.008 0.000 0.893 380 L HN -0.065 nan 8.230 nan 0.000 0.433 381 W N 0.465 121.732 121.300 -0.055 0.000 2.374 381 W HA -0.148 4.508 4.660 -0.007 0.000 0.288 381 W C 2.658 179.142 176.519 -0.058 0.000 1.218 381 W CA 1.531 58.844 57.345 -0.053 0.000 1.245 381 W CB -0.131 29.249 29.460 -0.134 0.000 1.126 381 W HN 0.347 nan 8.180 nan 0.000 0.545 382 E N -0.321 119.879 120.200 -0.001 0.000 2.051 382 E HA -0.201 4.145 4.350 -0.007 0.000 0.192 382 E C 1.881 178.507 176.600 0.043 0.000 0.991 382 E CA 2.096 58.457 56.400 -0.066 0.000 0.799 382 E CB -0.199 29.396 29.700 -0.175 0.000 0.748 382 E HN 0.081 nan 8.360 nan 0.000 0.449 383 T N 0.864 115.447 114.554 0.048 0.000 2.746 383 T HA -0.186 4.159 4.350 -0.007 0.000 0.267 383 T C 1.256 175.987 174.700 0.052 0.000 1.039 383 T CA 1.170 63.295 62.100 0.042 0.000 1.142 383 T CB -0.495 68.395 68.868 0.037 0.000 0.866 383 T HN 0.440 nan 8.240 nan 0.000 0.444 384 W N 2.167 123.409 121.300 -0.097 0.000 2.358 384 W HA -0.125 4.531 4.660 -0.007 0.000 0.303 384 W C 2.481 178.978 176.519 -0.037 0.000 1.208 384 W CA 1.262 58.535 57.345 -0.120 0.000 1.274 384 W CB -0.542 28.744 29.460 -0.291 0.000 1.138 384 W HN 0.307 nan 8.180 nan 0.000 0.515 385 A N 0.676 123.594 122.820 0.163 0.000 1.978 385 A HA -0.255 4.061 4.320 -0.007 0.000 0.220 385 A C 1.587 179.177 177.584 0.010 0.000 1.170 385 A CA 2.278 54.370 52.037 0.092 0.000 0.636 385 A CB -1.008 18.072 19.000 0.134 0.000 0.810 385 A HN 0.281 nan 8.150 nan 0.000 0.448 386 D N -0.697 119.702 120.400 -0.001 0.000 2.097 386 D HA -0.106 4.529 4.640 -0.007 0.000 0.197 386 D C 1.804 178.051 176.300 -0.089 0.000 0.984 386 D CA 1.089 55.082 54.000 -0.012 0.000 0.826 386 D CB -0.308 40.475 40.800 -0.028 0.000 0.973 386 D HN 0.304 nan 8.370 nan 0.000 0.460 387 L N 0.481 121.579 121.223 -0.208 0.000 2.042 387 L HA -0.109 4.226 4.340 -0.007 0.000 0.210 387 L C 1.714 178.383 176.870 -0.336 0.000 1.076 387 L CA 1.412 56.065 54.840 -0.313 0.000 0.749 387 L CB -0.242 41.518 42.059 -0.499 0.000 0.893 387 L HN 0.127 nan 8.230 nan 0.000 0.432 388 V N -3.061 116.608 119.914 -0.410 0.000 3.177 388 V HA 0.197 4.313 4.120 -0.007 0.000 0.342 388 V C 0.913 176.933 176.094 -0.124 0.000 1.379 388 V CA -0.698 61.427 62.300 -0.293 0.000 1.191 388 V CB -1.398 30.202 31.823 -0.372 0.000 1.167 388 V HN 0.385 nan 8.190 nan 0.000 0.471 389 H N 4.184 123.163 119.070 -0.151 0.000 3.064 389 H HA 0.146 4.698 4.556 -0.007 0.000 0.329 389 H C -1.813 173.471 175.328 -0.073 0.000 1.020 389 H CA -0.112 55.882 56.048 -0.089 0.000 1.402 389 H CB 1.884 31.602 29.762 -0.074 0.000 1.379 389 H HN 0.361 nan 8.280 nan 0.000 0.594 390 P HA 0.098 nan 4.420 nan 0.000 0.266 390 P C 0.245 177.351 177.300 -0.324 0.000 1.561 390 P CA -0.257 62.368 63.100 -0.792 0.000 1.089 390 P CB 0.481 31.666 31.700 -0.859 0.000 1.534 391 D N 2.040 122.330 120.400 -0.183 0.000 2.133 391 D HA -0.175 4.460 4.640 -0.007 0.000 0.192 391 D C 1.680 177.925 176.300 -0.093 0.000 1.001 391 D CA 1.853 55.789 54.000 -0.106 0.000 0.844 391 D CB -0.542 40.225 40.800 -0.055 0.000 0.944 391 D HN 0.244 nan 8.370 nan 0.000 0.447 392 A N 0.299 123.087 122.820 -0.052 0.000 2.302 392 A HA 0.013 4.329 4.320 -0.007 0.000 0.219 392 A C 1.811 179.348 177.584 -0.078 0.000 1.243 392 A CA 0.178 52.200 52.037 -0.024 0.000 0.856 392 A CB -0.042 19.087 19.000 0.216 0.000 0.893 392 A HN -0.010 nan 8.150 nan 0.000 0.491 393 Q N 1.361 121.094 119.800 -0.112 0.000 2.045 393 Q HA -0.226 4.110 4.340 -0.007 0.000 0.206 393 Q C 1.249 177.194 176.000 -0.092 0.000 0.991 393 Q CA 2.576 58.320 55.803 -0.098 0.000 0.851 393 Q CB -0.285 28.379 28.738 -0.123 0.000 0.911 393 Q HN 0.667 nan 8.270 nan 0.000 0.418 394 D N -0.410 119.922 120.400 -0.113 0.000 2.123 394 D HA -0.155 4.481 4.640 -0.007 0.000 0.196 394 D C 2.035 178.244 176.300 -0.151 0.000 0.992 394 D CA 1.494 55.431 54.000 -0.107 0.000 0.833 394 D CB -0.202 40.539 40.800 -0.098 0.000 0.954 394 D HN 0.389 nan 8.370 nan 0.000 0.455 395 I N 0.580 120.987 120.570 -0.272 0.000 2.163 395 I HA -0.261 3.905 4.170 -0.007 0.000 0.243 395 I C 2.484 178.428 176.117 -0.288 0.000 1.085 395 I CA 0.565 61.618 61.300 -0.412 0.000 1.347 395 I CB -0.201 37.343 38.000 -0.761 0.000 1.044 395 I HN -0.009 nan 8.210 nan 0.000 0.408 396 L N 0.861 121.975 121.223 -0.182 0.000 2.046 396 L HA -0.240 4.096 4.340 -0.007 0.000 0.208 396 L C 1.991 178.840 176.870 -0.035 0.000 1.077 396 L CA 2.008 56.794 54.840 -0.089 0.000 0.747 396 L CB -0.790 41.260 42.059 -0.015 0.000 0.896 396 L HN 0.201 nan 8.230 nan 0.000 0.432 397 D N -1.473 118.908 120.400 -0.031 0.000 2.144 397 D HA -0.141 4.495 4.640 -0.007 0.000 0.200 397 D C 2.030 178.334 176.300 0.007 0.000 0.978 397 D CA 1.671 55.673 54.000 0.004 0.000 0.833 397 D CB -0.162 40.638 40.800 -0.001 0.000 0.961 397 D HN 0.356 nan 8.370 nan 0.000 0.470 398 T N 1.435 115.974 114.554 -0.025 0.000 2.777 398 T HA -0.126 4.220 4.350 -0.007 0.000 0.266 398 T C 1.949 176.648 174.700 -0.001 0.000 1.040 398 T CA 0.454 62.551 62.100 -0.005 0.000 1.141 398 T CB -0.300 68.562 68.868 -0.010 0.000 0.868 398 T HN 0.043 nan 8.240 nan 0.000 0.444 399 L N 1.552 122.741 121.223 -0.057 0.000 2.012 399 L HA -0.097 4.239 4.340 -0.007 0.000 0.210 399 L C 2.234 179.143 176.870 0.065 0.000 1.073 399 L CA 1.869 56.676 54.840 -0.055 0.000 0.748 399 L CB -0.627 41.360 42.059 -0.120 0.000 0.891 399 L HN 0.260 nan 8.230 nan 0.000 0.431 400 E N -0.718 119.536 120.200 0.090 0.000 2.106 400 E HA -0.202 4.144 4.350 -0.007 0.000 0.192 400 E C 1.766 178.437 176.600 0.119 0.000 0.984 400 E CA 1.172 57.640 56.400 0.113 0.000 0.806 400 E CB -0.123 29.640 29.700 0.106 0.000 0.750 400 E HN 0.564 nan 8.360 nan 0.000 0.458 401 D N 0.595 121.060 120.400 0.108 0.000 2.097 401 D HA -0.120 4.516 4.640 -0.007 0.000 0.195 401 D C 1.622 178.048 176.300 0.210 0.000 0.989 401 D CA 0.795 54.873 54.000 0.131 0.000 0.827 401 D CB -0.324 40.533 40.800 0.095 0.000 0.966 401 D HN 0.073 nan 8.370 nan 0.000 0.456 402 N N 0.589 119.425 118.700 0.227 0.000 2.223 402 N HA -0.135 4.601 4.740 -0.007 0.000 0.185 402 N C 1.767 177.588 175.510 0.518 0.000 1.016 402 N CA 0.412 53.697 53.050 0.392 0.000 0.863 402 N CB -0.124 38.621 38.487 0.431 0.000 0.983 402 N HN 0.115 nan 8.380 nan 0.000 0.429 403 R N 1.683 122.393 120.500 0.351 0.000 2.073 403 R HA -0.069 4.267 4.340 -0.007 0.000 0.234 403 R C 1.350 177.820 176.300 0.284 0.000 1.134 403 R CA 1.178 57.465 56.100 0.313 0.000 0.952 403 R CB -0.136 30.269 30.300 0.175 0.000 0.850 403 R HN 0.187 nan 8.270 nan 0.000 0.433 404 E N -0.665 119.669 120.200 0.223 0.000 2.110 404 E HA -0.212 4.133 4.350 -0.007 0.000 0.193 404 E C 1.677 178.384 176.600 0.177 0.000 0.988 404 E CA 0.983 57.481 56.400 0.163 0.000 0.804 404 E CB -0.548 29.230 29.700 0.130 0.000 0.745 404 E HN 0.430 nan 8.360 nan 0.000 0.458 405 W N 0.674 122.023 121.300 0.081 0.000 2.354 405 W HA -0.247 4.408 4.660 -0.007 0.000 0.315 405 W C 2.045 178.552 176.519 -0.021 0.000 1.206 405 W CA 1.553 58.902 57.345 0.006 0.000 1.290 405 W CB -0.621 28.816 29.460 -0.039 0.000 1.152 405 W HN 0.043 nan 8.180 nan 0.000 0.489 406 Y N 0.612 121.064 120.300 0.255 0.000 2.181 406 Y HA -0.290 4.256 4.550 -0.007 0.000 0.288 406 Y C 2.719 178.565 175.900 -0.091 0.000 1.146 406 Y CA 2.366 60.492 58.100 0.043 0.000 1.164 406 Y CB -1.187 37.422 38.460 0.248 0.000 0.982 406 Y HN 0.068 nan 8.280 nan 0.000 0.515 407 Q N 0.417 120.304 119.800 0.145 0.000 2.061 407 Q HA -0.195 4.141 4.340 -0.007 0.000 0.204 407 Q C 2.325 178.300 176.000 -0.043 0.000 0.984 407 Q CA 2.494 58.335 55.803 0.063 0.000 0.846 407 Q CB -0.519 28.262 28.738 0.071 0.000 0.902 407 Q HN 0.419 nan 8.270 nan 0.000 0.421 408 S N -2.002 113.628 115.700 -0.118 0.000 2.547 408 S HA -0.061 4.405 4.470 -0.007 0.000 0.235 408 S C 1.524 175.960 174.600 -0.273 0.000 0.980 408 S CA 1.138 59.233 58.200 -0.175 0.000 0.941 408 S CB -0.294 62.795 63.200 -0.185 0.000 0.763 408 S HN 0.397 nan 8.310 nan 0.000 0.532 409 T N 1.814 116.145 114.554 -0.372 0.000 3.065 409 T HA 0.361 4.706 4.350 -0.007 0.000 0.252 409 T C 0.578 175.169 174.700 -0.182 0.000 1.099 409 T CA -0.154 61.700 62.100 -0.409 0.000 1.063 409 T CB -0.283 68.159 68.868 -0.709 0.000 0.948 409 T HN 0.426 nan 8.240 nan 0.000 0.506 410 I N 4.780 125.293 120.570 -0.096 0.000 2.581 410 I HA 0.096 4.262 4.170 -0.007 0.000 0.285 410 I C -1.823 174.272 176.117 -0.036 0.000 1.129 410 I CA -1.606 59.677 61.300 -0.029 0.000 1.397 410 I CB 0.296 38.301 38.000 0.008 0.000 1.399 410 I HN -0.004 nan 8.210 nan 0.000 0.537 411 P HA 0.182 nan 4.420 nan 0.000 0.280 411 P C -0.998 176.297 177.300 -0.008 0.000 1.244 411 P CA -0.311 62.776 63.100 -0.022 0.000 0.784 411 P CB 1.140 32.830 31.700 -0.016 0.000 0.913 412 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 412 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 412 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 412 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481