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 1q32_1_A DATA FIRST_RESID 79 DATA SEQUENCE GAVFKLMKSD FYEREXXXXX XXDMITLKDI FGTETLKRSI LFSFQYELDF DATA SEQUENCE LLRQFHQNVE NITIVGQKGT IMPIEARAMD ATLAVILKKV KLIEITMPPF DATA SEQUENCE ASHHTKLIIN FYDNGECKIF LPSNNFTSME TNLPQQVCWC SPLLKIGKEG DATA SEQUENCE LPVPFKRSLI EYLNSYHLKD IDELITKSVE EVNFAPLSEL EFVYSTPSKF DATA SEQUENCE QSSGLLSFYN KLEKLSXXXX XXDTAKHYLC QTSSIGTSLS RARDENLWTH DATA SEQUENCE LMIPLFTGIM SPPXXXXXXX XXXXILPTNS LINEYSQRKI KPYIIFPTEQ DATA SEQUENCE EFVTSPLKWS SSGWFHFQYL QKKSYYEMLR NKFKVFYKQD PAMVTRRRGT DATA SEQUENCE TPAHSKFYMH CATNXXXXXX XSQVFKELEW CLYTSANLSQ TAWGTVSRKP DATA SEQUENCE RNYEAGVLYH SRRLXXXRKV TCRTFTRDXX XXXXXPTHVA VPFTLPVIPY DATA SEQUENCE DLAEDECFCL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 79 G C 0.000 174.815 174.900 -0.142 0.000 0.946 79 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 80 A N -1.088 121.667 122.820 -0.109 0.000 2.462 80 A HA 0.665 4.985 4.320 -0.001 0.000 0.243 80 A C 0.156 177.667 177.584 -0.123 0.000 1.076 80 A CA 0.248 52.143 52.037 -0.237 0.000 0.773 80 A CB 0.968 19.980 19.000 0.020 0.000 1.010 80 A HN 2.103 nan 8.150 nan 0.000 0.493 81 V N 2.832 122.555 119.914 -0.319 0.000 3.012 81 V HA 0.685 4.804 4.120 -0.001 0.000 0.307 81 V C -1.602 174.408 176.094 -0.139 0.000 1.166 81 V CA -0.810 61.433 62.300 -0.095 0.000 0.974 81 V CB 1.815 33.600 31.823 -0.063 0.000 1.040 81 V HN 0.750 nan 8.190 nan 0.000 0.428 82 F N 4.700 124.685 119.950 0.059 0.000 2.404 82 F HA 0.684 5.210 4.527 -0.001 0.000 0.339 82 F C 0.537 176.518 175.800 0.302 0.000 1.105 82 F CA -0.149 57.952 58.000 0.169 0.000 1.087 82 F CB 1.582 40.675 39.000 0.154 0.000 1.143 82 F HN 0.317 nan 8.300 nan 0.000 0.491 83 K N 2.624 123.269 120.400 0.408 0.000 2.435 83 K HA 0.556 4.875 4.320 -0.001 0.000 0.251 83 K C -1.685 174.865 176.600 -0.084 0.000 0.954 83 K CA -1.206 55.207 56.287 0.210 0.000 0.820 83 K CB 2.682 35.231 32.500 0.082 0.000 1.292 83 K HN 0.355 nan 8.250 nan 0.000 0.436 84 L N 2.798 123.681 121.223 -0.566 0.000 2.276 84 L HA 0.316 4.656 4.340 -0.001 0.000 0.286 84 L C -0.472 176.263 176.870 -0.225 0.000 1.061 84 L CA -0.112 54.349 54.840 -0.631 0.000 0.807 84 L CB 0.911 42.346 42.059 -1.040 0.000 1.177 84 L HN 0.584 nan 8.230 nan 0.000 0.429 85 M N 4.791 124.338 119.600 -0.088 0.000 2.246 85 M HA 0.080 4.560 4.480 -0.001 0.000 0.350 85 M C 0.176 176.481 176.300 0.009 0.000 1.406 85 M CA 0.331 55.628 55.300 -0.005 0.000 1.089 85 M CB 0.239 32.871 32.600 0.053 0.000 1.782 85 M HN 0.587 nan 8.290 nan 0.000 0.457 86 K N 1.905 122.312 120.400 0.011 0.000 2.295 86 K HA 0.174 4.494 4.320 -0.001 0.000 0.270 86 K C -0.350 176.284 176.600 0.058 0.000 1.011 86 K CA -0.042 56.264 56.287 0.031 0.000 0.953 86 K CB 0.727 33.234 32.500 0.012 0.000 0.956 86 K HN 0.659 nan 8.250 nan 0.000 0.477 87 S N 2.126 117.867 115.700 0.068 0.000 2.500 87 S HA 0.181 4.651 4.470 -0.001 0.000 0.301 87 S C 0.016 174.586 174.600 -0.050 0.000 1.092 87 S CA -0.833 57.375 58.200 0.013 0.000 1.030 87 S CB 1.352 64.517 63.200 -0.059 0.000 1.031 87 S HN 0.683 nan 8.310 nan 0.000 0.483 88 D N 2.894 123.236 120.400 -0.098 0.000 2.263 88 D HA -0.027 4.612 4.640 -0.001 0.000 0.208 88 D C 0.941 177.009 176.300 -0.387 0.000 0.971 88 D CA 1.373 55.227 54.000 -0.244 0.000 0.867 88 D CB -0.071 40.517 40.800 -0.353 0.000 0.929 88 D HN 0.610 nan 8.370 nan 0.000 0.492 89 F N -1.039 118.744 119.950 -0.278 0.000 2.274 89 F HA 0.067 4.594 4.527 -0.000 0.000 0.288 89 F C 2.164 177.867 175.800 -0.163 0.000 1.069 89 F CA 0.371 58.198 58.000 -0.289 0.000 1.343 89 F CB -0.733 37.983 39.000 -0.475 0.000 1.089 89 F HN -0.014 nan 8.300 nan 0.000 0.517 90 Y N -0.131 120.290 120.300 0.202 0.000 2.263 90 Y HA -0.047 4.502 4.550 -0.001 0.000 0.292 90 Y C 0.669 176.602 175.900 0.054 0.000 1.130 90 Y CA 0.306 58.468 58.100 0.102 0.000 1.179 90 Y CB -0.189 38.315 38.460 0.073 0.000 0.998 90 Y HN -0.099 nan 8.280 nan 0.000 0.532 91 E N 0.135 120.421 120.200 0.143 0.000 3.012 91 E HA 0.161 4.510 4.350 -0.001 0.000 0.228 91 E C 0.860 177.473 176.600 0.022 0.000 1.184 91 E CA -0.188 56.257 56.400 0.074 0.000 1.407 91 E CB 0.379 30.112 29.700 0.054 0.000 1.438 91 E HN 0.157 nan 8.360 nan 0.000 0.435 92 R N 0.518 121.030 120.500 0.020 0.000 2.061 92 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 92 R C 0.291 176.583 176.300 -0.014 0.000 1.140 92 R CA 1.208 57.295 56.100 -0.022 0.000 0.940 92 R CB 0.292 30.586 30.300 -0.010 0.000 0.839 92 R HN 0.167 nan 8.270 nan 0.000 0.429 102 M N 1.018 120.604 119.600 -0.024 0.000 2.369 102 M HA 0.555 5.035 4.480 -0.001 0.000 0.291 102 M C -0.241 176.038 176.300 -0.036 0.000 1.178 102 M CA -0.690 54.575 55.300 -0.059 0.000 0.996 102 M CB 1.704 34.269 32.600 -0.057 0.000 1.472 102 M HN 0.445 nan 8.290 nan 0.000 0.496 103 I N -0.342 120.205 120.570 -0.039 0.000 3.006 103 I HA 0.554 4.723 4.170 -0.001 0.000 0.306 103 I C -1.076 175.024 176.117 -0.029 0.000 1.250 103 I CA -0.242 61.040 61.300 -0.030 0.000 0.996 103 I CB 2.655 40.645 38.000 -0.016 0.000 1.261 103 I HN 0.855 nan 8.210 nan 0.000 0.442 104 T N 2.521 117.047 114.554 -0.047 0.000 2.883 104 T HA 0.442 4.792 4.350 -0.001 0.000 0.296 104 T C 0.745 175.388 174.700 -0.095 0.000 1.117 104 T CA -0.825 61.254 62.100 -0.035 0.000 1.006 104 T CB 1.546 70.399 68.868 -0.024 0.000 1.191 104 T HN 0.536 nan 8.240 nan 0.000 0.508 105 L N 0.550 121.739 121.223 -0.055 0.000 2.275 105 L HA 0.046 4.386 4.340 -0.001 0.000 0.215 105 L C 2.826 179.584 176.870 -0.188 0.000 1.119 105 L CA 1.160 55.924 54.840 -0.126 0.000 0.790 105 L CB -0.398 41.707 42.059 0.076 0.000 0.919 105 L HN 0.804 nan 8.230 nan 0.000 0.443 106 K N 0.208 120.540 120.400 -0.114 0.000 2.097 106 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 106 K C 1.499 178.020 176.600 -0.130 0.000 1.050 106 K CA 1.371 57.596 56.287 -0.104 0.000 0.938 106 K CB 0.103 32.569 32.500 -0.058 0.000 0.718 106 K HN 0.213 nan 8.250 nan 0.000 0.442 107 D N 0.883 121.199 120.400 -0.140 0.000 2.144 107 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 107 D C 1.886 178.061 176.300 -0.209 0.000 0.984 107 D CA 1.121 55.043 54.000 -0.130 0.000 0.834 107 D CB -0.028 40.709 40.800 -0.105 0.000 0.955 107 D HN 0.322 nan 8.370 nan 0.000 0.465 108 I N -0.786 119.536 120.570 -0.414 0.000 2.277 108 I HA -0.159 4.011 4.170 -0.001 0.000 0.243 108 I C 1.665 177.375 176.117 -0.678 0.000 1.094 108 I CA 0.891 61.752 61.300 -0.732 0.000 1.393 108 I CB -0.094 37.119 38.000 -1.312 0.000 1.078 108 I HN -0.098 nan 8.210 nan 0.000 0.417 109 F N -0.306 119.390 119.950 -0.423 0.000 2.717 109 F HA 0.245 4.771 4.527 -0.001 0.000 0.295 109 F C 2.282 177.845 175.800 -0.396 0.000 1.117 109 F CA 0.077 57.695 58.000 -0.637 0.000 1.361 109 F CB -0.134 38.004 39.000 -1.436 0.000 1.112 109 F HN -0.054 nan 8.300 nan 0.000 0.594 110 G N -0.418 108.336 108.800 -0.076 0.000 2.744 110 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.211 110 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.211 110 G C 0.769 175.722 174.900 0.089 0.000 1.143 110 G CA 0.246 45.363 45.100 0.028 0.000 0.788 110 G HN 0.150 nan 8.290 nan 0.000 0.534 111 T N 0.959 115.549 114.554 0.059 0.000 2.888 111 T HA 0.131 4.481 4.350 -0.001 0.000 0.301 111 T C 1.779 176.461 174.700 -0.030 0.000 1.001 111 T CA 0.362 62.490 62.100 0.048 0.000 1.147 111 T CB 0.774 69.707 68.868 0.107 0.000 0.931 111 T HN 0.602 nan 8.240 nan 0.000 0.541 112 E N 2.523 122.600 120.200 -0.205 0.000 2.265 112 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 112 E C 1.597 178.077 176.600 -0.199 0.000 0.996 112 E CA 1.459 57.539 56.400 -0.533 0.000 0.832 112 E CB -0.409 28.990 29.700 -0.503 0.000 0.756 112 E HN 0.772 nan 8.360 nan 0.000 0.491 113 T N -0.686 113.853 114.554 -0.025 0.000 3.088 113 T HA 0.044 4.393 4.350 -0.001 0.000 0.259 113 T C 0.728 175.555 174.700 0.211 0.000 1.122 113 T CA -0.315 61.838 62.100 0.088 0.000 1.095 113 T CB -0.140 68.791 68.868 0.104 0.000 0.930 113 T HN 0.067 nan 8.240 nan 0.000 0.508 114 L N 1.963 123.302 121.223 0.194 0.000 2.462 114 L HA 0.355 4.695 4.340 -0.001 0.000 0.272 114 L C 1.137 178.027 176.870 0.034 0.000 1.166 114 L CA 0.221 55.094 54.840 0.054 0.000 0.880 114 L CB 0.705 42.789 42.059 0.041 0.000 1.142 114 L HN 0.066 nan 8.230 nan 0.000 0.473 115 K N 3.961 124.358 120.400 -0.006 0.000 2.262 115 K HA 0.215 4.534 4.320 -0.001 0.000 0.200 115 K C 0.327 176.952 176.600 0.041 0.000 1.058 115 K CA 0.031 56.341 56.287 0.039 0.000 0.974 115 K CB 0.430 32.968 32.500 0.064 0.000 0.910 115 K HN 0.689 nan 8.250 nan 0.000 0.484 116 R N 0.104 120.641 120.500 0.062 0.000 2.604 116 R HA 0.284 4.624 4.340 -0.001 0.000 0.270 116 R C -1.795 174.617 176.300 0.186 0.000 1.052 116 R CA -0.459 55.703 56.100 0.102 0.000 0.902 116 R CB 2.221 32.564 30.300 0.072 0.000 1.233 116 R HN -0.043 nan 8.270 nan 0.000 0.455 117 S N 3.884 119.696 115.700 0.187 0.000 2.532 117 S HA 0.550 5.020 4.470 -0.001 0.000 0.299 117 S C -0.618 174.110 174.600 0.213 0.000 1.105 117 S CA -0.620 57.740 58.200 0.267 0.000 1.018 117 S CB 1.181 64.618 63.200 0.395 0.000 1.021 117 S HN 0.427 nan 8.310 nan 0.000 0.483 118 I N 4.147 124.897 120.570 0.299 0.000 2.362 118 I HA 0.418 4.588 4.170 -0.001 0.000 0.289 118 I C -0.819 175.503 176.117 0.343 0.000 0.994 118 I CA -0.512 60.937 61.300 0.249 0.000 1.158 118 I CB 1.007 39.213 38.000 0.343 0.000 1.315 118 I HN 0.315 nan 8.210 nan 0.000 0.451 119 L N 6.071 127.415 121.223 0.202 0.000 2.334 119 L HA 0.628 4.968 4.340 -0.001 0.000 0.273 119 L C -1.169 175.880 176.870 0.298 0.000 1.013 119 L CA -0.684 54.399 54.840 0.406 0.000 0.816 119 L CB 1.664 43.947 42.059 0.374 0.000 1.278 119 L HN 0.357 nan 8.230 nan 0.000 0.431 120 F N 0.570 120.866 119.950 0.577 0.000 2.561 120 F HA 0.685 5.212 4.527 -0.001 0.000 0.313 120 F C 0.147 176.246 175.800 0.499 0.000 1.126 120 F CA -0.439 57.912 58.000 0.584 0.000 0.918 120 F CB 2.254 41.555 39.000 0.502 0.000 1.199 120 F HN 0.428 nan 8.300 nan 0.000 0.444 121 S N 1.659 117.733 115.700 0.623 0.000 2.636 121 S HA 0.406 4.875 4.470 -0.001 0.000 0.266 121 S C -0.660 174.176 174.600 0.393 0.000 1.147 121 S CA -0.390 57.928 58.200 0.197 0.000 0.815 121 S CB 0.768 63.739 63.200 -0.382 0.000 1.119 121 S HN 0.485 nan 8.310 nan 0.000 0.470 122 F N 1.806 121.793 119.950 0.063 0.000 2.582 122 F HA 0.518 5.045 4.527 -0.001 0.000 0.290 122 F C 0.495 176.397 175.800 0.171 0.000 1.115 122 F CA 0.688 58.804 58.000 0.193 0.000 1.445 122 F CB 0.286 39.392 39.000 0.177 0.000 1.126 122 F HN 0.597 nan 8.300 nan 0.000 0.574 123 Q N -0.141 119.648 119.800 -0.018 0.000 2.309 123 Q HA 0.284 4.624 4.340 -0.001 0.000 0.273 123 Q C -2.004 173.987 176.000 -0.015 0.000 1.040 123 Q CA -0.668 55.112 55.803 -0.039 0.000 0.834 123 Q CB 2.488 31.193 28.738 -0.055 0.000 1.345 123 Q HN 0.078 nan 8.270 nan 0.000 0.414 124 Y N 0.530 120.924 120.300 0.157 0.000 2.338 124 Y HA 0.233 4.782 4.550 -0.001 0.000 0.333 124 Y C -0.184 175.819 175.900 0.171 0.000 0.968 124 Y CA -0.660 57.573 58.100 0.223 0.000 1.123 124 Y CB 1.922 40.485 38.460 0.171 0.000 1.165 124 Y HN 0.572 nan 8.280 nan 0.000 0.452 125 E N 4.873 125.293 120.200 0.368 0.000 2.079 125 E HA 0.227 4.576 4.350 -0.001 0.000 0.252 125 E C 0.356 177.134 176.600 0.297 0.000 0.992 125 E CA -0.026 56.546 56.400 0.286 0.000 0.829 125 E CB 0.392 30.254 29.700 0.270 0.000 1.158 125 E HN 0.896 nan 8.360 nan 0.000 0.435 126 L N 3.014 124.356 121.223 0.198 0.000 2.021 126 L HA -0.280 4.060 4.340 -0.001 0.000 0.215 126 L C 1.985 178.909 176.870 0.091 0.000 1.074 126 L CA 1.841 56.749 54.840 0.113 0.000 0.760 126 L CB -0.439 41.640 42.059 0.033 0.000 0.889 126 L HN 0.620 nan 8.230 nan 0.000 0.433 127 D N -0.726 119.741 120.400 0.111 0.000 2.178 127 D HA -0.261 4.379 4.640 -0.001 0.000 0.202 127 D C 2.039 178.421 176.300 0.136 0.000 0.974 127 D CA 0.957 55.013 54.000 0.093 0.000 0.841 127 D CB -0.687 40.165 40.800 0.086 0.000 0.953 127 D HN 0.336 nan 8.370 nan 0.000 0.478 128 F N 1.165 121.158 119.950 0.071 0.000 2.113 128 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 128 F C 2.065 177.924 175.800 0.098 0.000 1.103 128 F CA 0.760 58.812 58.000 0.086 0.000 1.248 128 F CB -0.484 38.580 39.000 0.107 0.000 0.999 128 F HN -0.006 nan 8.300 nan 0.000 0.475 129 L N 0.792 121.984 121.223 -0.052 0.000 1.976 129 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 129 L C 2.131 178.945 176.870 -0.092 0.000 1.071 129 L CA 1.910 56.652 54.840 -0.163 0.000 0.746 129 L CB -1.133 40.937 42.059 0.018 0.000 0.890 129 L HN 0.261 nan 8.230 nan 0.000 0.432 130 L N -0.691 120.510 121.223 -0.037 0.000 2.265 130 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 130 L C 2.540 179.441 176.870 0.052 0.000 1.117 130 L CA 0.929 55.759 54.840 -0.017 0.000 0.782 130 L CB -0.575 41.417 42.059 -0.111 0.000 0.914 130 L HN 0.301 nan 8.230 nan 0.000 0.441 131 R N -0.411 120.076 120.500 -0.021 0.000 2.280 131 R HA -0.080 4.260 4.340 -0.001 0.000 0.207 131 R C 1.935 178.212 176.300 -0.038 0.000 1.043 131 R CA 0.415 56.499 56.100 -0.027 0.000 1.006 131 R CB 0.029 30.305 30.300 -0.041 0.000 0.885 131 R HN 0.401 nan 8.270 nan 0.000 0.467 132 Q N -0.435 119.326 119.800 -0.065 0.000 2.389 132 Q HA 0.055 4.395 4.340 -0.001 0.000 0.204 132 Q C 0.156 176.096 176.000 -0.099 0.000 0.944 132 Q CA 0.720 56.451 55.803 -0.119 0.000 0.908 132 Q CB 0.169 28.790 28.738 -0.195 0.000 1.002 132 Q HN 0.150 nan 8.270 nan 0.000 0.493 133 F N 0.193 120.106 119.950 -0.061 0.000 2.368 133 F HA 0.207 4.733 4.527 -0.001 0.000 0.315 133 F C 1.112 176.933 175.800 0.036 0.000 1.145 133 F CA -0.590 57.410 58.000 0.000 0.000 1.095 133 F CB 0.416 39.368 39.000 -0.079 0.000 1.286 133 F HN -0.019 nan 8.300 nan 0.000 0.530 134 H N 1.097 120.289 119.070 0.203 0.000 2.502 134 H HA 0.176 4.732 4.556 -0.001 0.000 0.338 134 H C 0.467 175.852 175.328 0.095 0.000 1.155 134 H CA -0.442 55.672 56.048 0.109 0.000 1.237 134 H CB 1.678 31.492 29.762 0.087 0.000 1.534 134 H HN 0.565 nan 8.280 nan 0.000 0.523 135 Q N 2.248 122.017 119.800 -0.052 0.000 2.297 135 Q HA -0.121 4.219 4.340 -0.001 0.000 0.208 135 Q C 1.008 177.127 176.000 0.199 0.000 0.981 135 Q CA 0.712 56.544 55.803 0.049 0.000 0.876 135 Q CB 0.131 28.835 28.738 -0.056 0.000 0.921 135 Q HN 0.553 nan 8.270 nan 0.000 0.446 136 N N 0.274 119.250 118.700 0.460 0.000 2.459 136 N HA -0.065 4.675 4.740 -0.001 0.000 0.181 136 N C 0.619 176.202 175.510 0.122 0.000 1.046 136 N CA 0.090 53.271 53.050 0.218 0.000 0.904 136 N CB 0.002 38.543 38.487 0.090 0.000 0.964 136 N HN 0.050 nan 8.380 nan 0.000 0.444 137 V N 1.812 121.811 119.914 0.142 0.000 2.694 137 V HA -0.087 4.032 4.120 -0.001 0.000 0.306 137 V C 0.951 177.052 176.094 0.012 0.000 1.054 137 V CA 0.515 62.866 62.300 0.085 0.000 1.161 137 V CB 0.615 32.505 31.823 0.112 0.000 0.916 137 V HN 0.251 nan 8.190 nan 0.000 0.490 138 E N 4.236 124.434 120.200 -0.004 0.000 2.307 138 E HA 0.169 4.518 4.350 -0.001 0.000 0.195 138 E C 0.283 176.843 176.600 -0.066 0.000 0.975 138 E CA 0.290 56.672 56.400 -0.031 0.000 0.878 138 E CB 0.402 30.089 29.700 -0.021 0.000 0.845 138 E HN 0.788 nan 8.360 nan 0.000 0.488 139 N N 0.070 118.725 118.700 -0.076 0.000 2.446 139 N HA 0.284 5.023 4.740 -0.001 0.000 0.272 139 N C -1.976 173.455 175.510 -0.131 0.000 1.127 139 N CA -0.390 52.595 53.050 -0.108 0.000 0.896 139 N CB 1.537 39.971 38.487 -0.089 0.000 1.658 139 N HN -0.138 nan 8.380 nan 0.000 0.483 140 I N 2.339 122.791 120.570 -0.196 0.000 2.476 140 I HA 0.261 4.431 4.170 -0.001 0.000 0.281 140 I C -0.649 175.348 176.117 -0.201 0.000 1.040 140 I CA -0.537 60.619 61.300 -0.240 0.000 1.094 140 I CB 1.997 39.709 38.000 -0.480 0.000 1.219 140 I HN 0.443 nan 8.210 nan 0.000 0.450 141 T N 7.080 121.553 114.554 -0.135 0.000 2.744 141 T HA 0.556 4.905 4.350 -0.001 0.000 0.291 141 T C -0.007 174.579 174.700 -0.190 0.000 0.957 141 T CA -0.149 61.857 62.100 -0.156 0.000 1.002 141 T CB 0.781 69.579 68.868 -0.117 0.000 0.919 141 T HN 0.272 nan 8.240 nan 0.000 0.468 142 I N 3.582 123.997 120.570 -0.259 0.000 2.339 142 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 142 I C -0.406 175.496 176.117 -0.358 0.000 0.994 142 I CA -0.956 60.150 61.300 -0.322 0.000 1.191 142 I CB 1.688 39.386 38.000 -0.504 0.000 1.343 142 I HN 0.253 nan 8.210 nan 0.000 0.458 143 V N 5.685 125.384 119.914 -0.357 0.000 2.370 143 V HA 0.830 4.950 4.120 -0.001 0.000 0.283 143 V C 0.394 176.381 176.094 -0.178 0.000 1.023 143 V CA -0.256 61.803 62.300 -0.402 0.000 0.857 143 V CB 1.204 32.566 31.823 -0.768 0.000 0.985 143 V HN 0.954 nan 8.190 nan 0.000 0.443 144 G N 3.249 111.914 108.800 -0.225 0.000 2.677 144 G HA2 0.479 4.439 3.960 -0.001 0.000 0.291 144 G HA3 0.479 4.439 3.960 -0.001 0.000 0.291 144 G C -1.550 173.294 174.900 -0.092 0.000 1.435 144 G CA -0.649 44.422 45.100 -0.048 0.000 0.826 144 G HN 0.527 nan 8.290 nan 0.000 0.491 145 Q N 0.429 120.264 119.800 0.058 0.000 2.332 145 Q HA 0.210 4.550 4.340 -0.001 0.000 0.263 145 Q C 0.409 176.448 176.000 0.064 0.000 0.979 145 Q CA -0.312 55.553 55.803 0.102 0.000 0.885 145 Q CB 0.694 29.586 28.738 0.258 0.000 1.218 145 Q HN 0.482 nan 8.270 nan 0.000 0.405 146 K N 2.233 122.659 120.400 0.042 0.000 2.466 146 K HA -0.035 4.285 4.320 -0.001 0.000 0.278 146 K C 0.475 177.089 176.600 0.024 0.000 1.048 146 K CA 1.241 57.539 56.287 0.019 0.000 1.088 146 K CB -0.215 32.297 32.500 0.019 0.000 0.884 146 K HN 0.918 nan 8.250 nan 0.000 0.478 147 G N 2.451 111.257 108.800 0.010 0.000 2.194 147 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.236 147 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.236 147 G C 0.542 175.444 174.900 0.003 0.000 0.987 147 G CA 0.466 45.569 45.100 0.004 0.000 0.635 147 G HN 0.736 nan 8.290 nan 0.000 0.520 148 T N -1.147 113.419 114.554 0.021 0.000 3.105 148 T HA 0.615 4.965 4.350 -0.001 0.000 0.253 148 T C 0.735 175.505 174.700 0.117 0.000 1.047 148 T CA 0.035 62.148 62.100 0.021 0.000 0.944 148 T CB 0.123 68.981 68.868 -0.017 0.000 1.016 148 T HN 0.442 nan 8.240 nan 0.000 0.544 149 I N 2.458 123.078 120.570 0.083 0.000 2.328 149 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 149 I C -0.098 176.050 176.117 0.050 0.000 1.012 149 I CA -0.816 60.531 61.300 0.079 0.000 1.195 149 I CB 1.340 39.309 38.000 -0.052 0.000 1.350 149 I HN 0.062 nan 8.210 nan 0.000 0.464 150 M N 8.242 127.895 119.600 0.088 0.000 2.156 150 M HA 0.316 4.796 4.480 -0.001 0.000 0.345 150 M C -2.351 173.975 176.300 0.043 0.000 1.398 150 M CA -1.505 53.833 55.300 0.064 0.000 1.148 150 M CB 0.089 32.742 32.600 0.089 0.000 1.663 150 M HN 0.169 nan 8.290 nan 0.000 0.464 151 P HA 0.201 nan 4.420 nan 0.000 0.272 151 P C -0.740 176.568 177.300 0.013 0.000 1.240 151 P CA -0.148 62.952 63.100 -0.000 0.000 0.791 151 P CB 0.580 32.274 31.700 -0.010 0.000 0.978 152 I N 1.458 122.030 120.570 0.002 0.000 2.315 152 I HA 0.149 4.318 4.170 -0.001 0.000 0.291 152 I C 0.909 177.029 176.117 0.004 0.000 1.006 152 I CA -0.700 60.607 61.300 0.011 0.000 1.265 152 I CB 0.574 38.576 38.000 0.003 0.000 1.387 152 I HN 0.198 nan 8.210 nan 0.000 0.475 153 E N 4.019 124.226 120.200 0.012 0.000 2.398 153 E HA 0.072 4.421 4.350 -0.001 0.000 0.263 153 E C 0.906 177.508 176.600 0.003 0.000 1.046 153 E CA 0.015 56.419 56.400 0.007 0.000 0.908 153 E CB 1.181 30.888 29.700 0.012 0.000 0.963 153 E HN 0.746 nan 8.360 nan 0.000 0.431 154 A N 4.565 127.385 122.820 -0.001 0.000 1.892 154 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 154 A C 1.873 179.457 177.584 -0.000 0.000 1.188 154 A CA 2.221 54.256 52.037 -0.004 0.000 0.631 154 A CB -0.486 18.510 19.000 -0.005 0.000 0.822 154 A HN 0.709 nan 8.150 nan 0.000 0.447 155 R N -0.634 119.868 120.500 0.003 0.000 2.249 155 R HA 0.072 4.412 4.340 -0.001 0.000 0.230 155 R C 1.578 177.883 176.300 0.009 0.000 1.121 155 R CA 1.363 57.466 56.100 0.006 0.000 0.997 155 R CB -0.467 29.837 30.300 0.008 0.000 0.867 155 R HN 0.373 nan 8.270 nan 0.000 0.465 156 A N 0.499 123.325 122.820 0.011 0.000 2.348 156 A HA 0.320 4.640 4.320 -0.001 0.000 0.224 156 A C 0.759 178.350 177.584 0.011 0.000 1.227 156 A CA -0.348 51.699 52.037 0.016 0.000 0.885 156 A CB 0.198 19.213 19.000 0.026 0.000 0.933 156 A HN 0.093 nan 8.150 nan 0.000 0.506 157 M N 0.932 120.533 119.600 0.003 0.000 2.197 157 M HA 0.338 4.818 4.480 -0.001 0.000 0.305 157 M C -0.292 176.004 176.300 -0.007 0.000 1.162 157 M CA 0.170 55.467 55.300 -0.005 0.000 1.099 157 M CB 0.710 33.303 32.600 -0.011 0.000 1.430 157 M HN 0.560 nan 8.290 nan 0.000 0.481 158 D N -1.000 119.392 120.400 -0.013 0.000 2.779 158 D HA 0.422 5.061 4.640 -0.001 0.000 0.331 158 D C -0.026 176.262 176.300 -0.020 0.000 1.331 158 D CA -0.291 53.700 54.000 -0.014 0.000 0.866 158 D CB 0.092 40.886 40.800 -0.011 0.000 1.409 158 D HN 0.437 nan 8.370 nan 0.000 0.486 159 A N -0.129 122.678 122.820 -0.021 0.000 1.858 159 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 159 A C 1.946 179.512 177.584 -0.031 0.000 1.190 159 A CA 2.765 54.787 52.037 -0.025 0.000 0.617 159 A CB -1.498 17.488 19.000 -0.022 0.000 0.827 159 A HN 0.633 nan 8.150 nan 0.000 0.443 160 T N 0.697 115.232 114.554 -0.032 0.000 2.580 160 T HA -0.173 4.176 4.350 -0.001 0.000 0.265 160 T C 1.845 176.519 174.700 -0.043 0.000 1.063 160 T CA 1.676 63.752 62.100 -0.040 0.000 1.170 160 T CB -0.550 68.294 68.868 -0.040 0.000 0.863 160 T HN 0.339 nan 8.240 nan 0.000 0.418 161 L N 0.707 121.907 121.223 -0.038 0.000 2.079 161 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 161 L C 3.015 179.852 176.870 -0.056 0.000 1.081 161 L CA 1.157 55.970 54.840 -0.045 0.000 0.752 161 L CB -0.698 41.342 42.059 -0.032 0.000 0.896 161 L HN 0.288 nan 8.230 nan 0.000 0.433 162 A N -0.349 122.443 122.820 -0.047 0.000 1.908 162 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 162 A C 2.302 179.850 177.584 -0.060 0.000 1.181 162 A CA 1.959 53.966 52.037 -0.050 0.000 0.627 162 A CB -0.779 18.198 19.000 -0.039 0.000 0.818 162 A HN 0.223 nan 8.150 nan 0.000 0.445 163 V N 0.718 120.598 119.914 -0.057 0.000 2.307 163 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 163 V C 2.457 178.501 176.094 -0.083 0.000 1.045 163 V CA 1.721 63.985 62.300 -0.060 0.000 1.024 163 V CB -0.734 31.060 31.823 -0.048 0.000 0.651 163 V HN 0.517 nan 8.190 nan 0.000 0.449 164 I N -0.220 120.292 120.570 -0.097 0.000 2.127 164 I HA -0.240 3.929 4.170 -0.001 0.000 0.241 164 I C 2.490 178.496 176.117 -0.184 0.000 1.075 164 I CA 1.660 62.869 61.300 -0.152 0.000 1.334 164 I CB -1.288 36.614 38.000 -0.163 0.000 1.040 164 I HN 0.322 nan 8.210 nan 0.000 0.405 165 L N 1.324 122.458 121.223 -0.149 0.000 2.081 165 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 165 L C 2.393 179.181 176.870 -0.136 0.000 1.080 165 L CA 1.904 56.657 54.840 -0.146 0.000 0.754 165 L CB -0.730 41.266 42.059 -0.105 0.000 0.893 165 L HN 0.173 nan 8.230 nan 0.000 0.433 166 K N -0.689 119.643 120.400 -0.113 0.000 2.362 166 K HA -0.138 4.182 4.320 -0.001 0.000 0.200 166 K C 1.510 178.042 176.600 -0.113 0.000 1.046 166 K CA 1.019 57.246 56.287 -0.100 0.000 0.952 166 K CB -0.054 32.400 32.500 -0.077 0.000 0.753 166 K HN 0.383 nan 8.250 nan 0.000 0.466 167 K N 0.597 120.912 120.400 -0.142 0.000 2.404 167 K HA 0.095 4.415 4.320 -0.001 0.000 0.194 167 K C -0.179 176.308 176.600 -0.188 0.000 1.023 167 K CA -0.045 56.150 56.287 -0.153 0.000 1.094 167 K CB 0.761 33.163 32.500 -0.164 0.000 0.841 167 K HN -0.134 nan 8.250 nan 0.000 0.523 168 V N 2.319 122.113 119.914 -0.200 0.000 2.498 168 V HA 0.156 4.275 4.120 -0.001 0.000 0.279 168 V C 0.106 176.091 176.094 -0.182 0.000 1.048 168 V CA -0.581 61.587 62.300 -0.221 0.000 0.967 168 V CB 1.171 32.850 31.823 -0.240 0.000 0.988 168 V HN 0.028 nan 8.190 nan 0.000 0.473 169 K N 4.612 124.900 120.400 -0.186 0.000 2.376 169 K HA 0.508 4.828 4.320 -0.001 0.000 0.257 169 K C -1.476 175.010 176.600 -0.191 0.000 0.939 169 K CA -0.750 55.439 56.287 -0.163 0.000 0.809 169 K CB 1.748 34.163 32.500 -0.142 0.000 1.121 169 K HN 0.534 nan 8.250 nan 0.000 0.425 170 L N 5.645 126.760 121.223 -0.180 0.000 2.317 170 L HA 0.558 4.898 4.340 -0.001 0.000 0.281 170 L C -0.892 175.871 176.870 -0.178 0.000 1.024 170 L CA -0.251 54.467 54.840 -0.204 0.000 0.810 170 L CB 0.959 42.901 42.059 -0.195 0.000 1.240 170 L HN 0.581 nan 8.230 nan 0.000 0.427 171 I N 4.870 125.317 120.570 -0.205 0.000 2.464 171 I HA 0.320 4.490 4.170 -0.001 0.000 0.277 171 I C -0.317 175.696 176.117 -0.172 0.000 1.040 171 I CA -0.404 60.789 61.300 -0.179 0.000 1.153 171 I CB 1.099 38.971 38.000 -0.212 0.000 1.274 171 I HN 0.621 nan 8.210 nan 0.000 0.469 172 E N 5.524 125.652 120.200 -0.121 0.000 2.283 172 E HA 0.442 4.791 4.350 -0.001 0.000 0.278 172 E C -0.910 175.660 176.600 -0.050 0.000 1.027 172 E CA -0.688 55.657 56.400 -0.091 0.000 0.843 172 E CB 2.044 31.706 29.700 -0.064 0.000 1.062 172 E HN 0.316 nan 8.360 nan 0.000 0.401 173 I N 2.146 122.693 120.570 -0.038 0.000 2.404 173 I HA 0.141 4.311 4.170 -0.001 0.000 0.293 173 I C 0.105 176.265 176.117 0.072 0.000 0.992 173 I CA -0.227 61.091 61.300 0.030 0.000 1.149 173 I CB 1.964 39.977 38.000 0.022 0.000 1.315 173 I HN 0.304 nan 8.210 nan 0.000 0.446 174 T N 7.473 122.082 114.554 0.093 0.000 2.799 174 T HA 0.677 5.026 4.350 -0.001 0.000 0.286 174 T C -0.117 174.664 174.700 0.136 0.000 0.973 174 T CA -0.415 61.742 62.100 0.095 0.000 1.035 174 T CB 0.543 69.452 68.868 0.069 0.000 0.932 174 T HN 0.362 nan 8.240 nan 0.000 0.469 175 M N 3.113 122.797 119.600 0.139 0.000 2.518 175 M HA 0.411 4.891 4.480 -0.001 0.000 0.300 175 M C -2.421 173.946 176.300 0.112 0.000 1.175 175 M CA -2.238 53.157 55.300 0.158 0.000 0.890 175 M CB 2.054 34.789 32.600 0.225 0.000 1.710 175 M HN 0.302 nan 8.290 nan 0.000 0.453 176 P HA 0.173 nan 4.420 nan 0.000 0.267 176 P C -2.544 174.801 177.300 0.075 0.000 1.200 176 P CA -0.554 62.596 63.100 0.082 0.000 0.772 176 P CB -0.394 31.359 31.700 0.087 0.000 0.855 177 P HA -0.045 nan 4.420 nan 0.000 0.264 177 P C -0.282 177.051 177.300 0.055 0.000 1.179 177 P CA 0.453 63.508 63.100 -0.075 0.000 0.763 177 P CB -0.106 31.532 31.700 -0.103 0.000 0.806 178 F N -1.486 118.511 119.950 0.077 0.000 2.988 178 F HA -0.241 4.285 4.527 -0.002 0.000 0.287 178 F C 0.688 176.522 175.800 0.057 0.000 0.781 178 F CA 0.947 58.986 58.000 0.064 0.000 1.221 178 F CB -2.172 36.851 39.000 0.038 0.000 1.392 178 F HN 0.350 nan 8.300 nan 0.000 0.425 179 A N -0.448 122.487 122.820 0.193 0.000 2.355 179 A HA 0.902 5.222 4.320 -0.001 0.000 0.324 179 A C 0.030 177.723 177.584 0.181 0.000 1.117 179 A CA -0.092 52.035 52.037 0.149 0.000 0.785 179 A CB 1.606 20.684 19.000 0.130 0.000 1.254 179 A HN 0.198 nan 8.150 nan 0.000 0.453 180 S N 0.456 116.241 115.700 0.140 0.000 2.541 180 S HA 0.365 4.834 4.470 -0.001 0.000 0.280 180 S C -0.829 173.944 174.600 0.289 0.000 1.112 180 S CA -0.526 57.789 58.200 0.192 0.000 0.925 180 S CB 1.137 64.225 63.200 -0.187 0.000 1.067 180 S HN 0.748 nan 8.310 nan 0.000 0.479 181 H N 2.660 121.966 119.070 0.392 0.000 2.882 181 H HA 0.177 4.733 4.556 -0.001 0.000 0.258 181 H C 0.584 176.141 175.328 0.382 0.000 1.579 181 H CA 0.197 56.513 56.048 0.446 0.000 1.340 181 H CB -0.255 29.738 29.762 0.386 0.000 1.645 181 H HN 0.838 nan 8.280 nan 0.000 0.541 182 H N 3.074 122.094 119.070 -0.082 0.000 2.548 182 H HA 0.019 4.575 4.556 -0.000 0.000 0.268 182 H C -0.076 175.194 175.328 -0.098 0.000 0.975 182 H CA 0.159 56.078 56.048 -0.215 0.000 1.195 182 H CB 0.732 30.291 29.762 -0.338 0.000 1.397 182 H HN 0.422 nan 8.280 nan 0.000 0.572 183 T N 2.370 116.840 114.554 -0.140 0.000 2.905 183 T HA -0.008 4.342 4.350 -0.001 0.000 0.299 183 T C -0.053 174.649 174.700 0.003 0.000 1.024 183 T CA 0.468 62.501 62.100 -0.112 0.000 1.151 183 T CB 0.390 69.241 68.868 -0.027 0.000 0.987 183 T HN 0.220 nan 8.240 nan 0.000 0.535 184 K N 2.858 123.237 120.400 -0.035 0.000 2.394 184 K HA 0.697 5.017 4.320 -0.001 0.000 0.260 184 K C -1.054 175.647 176.600 0.169 0.000 0.967 184 K CA -0.628 55.686 56.287 0.044 0.000 0.855 184 K CB 1.511 33.956 32.500 -0.091 0.000 1.101 184 K HN 0.314 nan 8.250 nan 0.000 0.433 185 L N 3.398 124.843 121.223 0.371 0.000 2.505 185 L HA 0.611 4.951 4.340 -0.001 0.000 0.259 185 L C -1.962 175.284 176.870 0.627 0.000 0.952 185 L CA -0.495 54.590 54.840 0.409 0.000 0.840 185 L CB 1.612 43.764 42.059 0.155 0.000 1.358 185 L HN 0.660 nan 8.230 nan 0.000 0.409 186 I N 5.408 126.327 120.570 0.581 0.000 2.499 186 I HA 0.492 4.662 4.170 -0.001 0.000 0.288 186 I C -0.981 175.451 176.117 0.524 0.000 1.048 186 I CA -0.437 61.225 61.300 0.605 0.000 1.062 186 I CB 2.054 40.385 38.000 0.551 0.000 1.238 186 I HN 0.445 nan 8.210 nan 0.000 0.426 187 I N 5.679 126.520 120.570 0.451 0.000 2.420 187 I HA 0.332 4.502 4.170 -0.001 0.000 0.282 187 I C -0.727 175.491 176.117 0.169 0.000 1.019 187 I CA -0.520 60.944 61.300 0.273 0.000 1.130 187 I CB 1.154 39.337 38.000 0.304 0.000 1.262 187 I HN 0.483 nan 8.210 nan 0.000 0.454 188 N N 5.680 124.408 118.700 0.047 0.000 2.443 188 N HA 0.545 5.285 4.740 -0.001 0.000 0.295 188 N C -1.174 174.084 175.510 -0.421 0.000 1.076 188 N CA -0.212 52.776 53.050 -0.104 0.000 0.919 188 N CB 1.581 39.992 38.487 -0.127 0.000 1.176 188 N HN 0.248 nan 8.380 nan 0.000 0.487 189 F N 1.994 121.816 119.950 -0.212 0.000 2.477 189 F HA 0.411 4.938 4.527 -0.001 0.000 0.335 189 F C -0.229 175.445 175.800 -0.211 0.000 1.130 189 F CA -0.655 57.291 58.000 -0.091 0.000 0.948 189 F CB 0.792 39.787 39.000 -0.009 0.000 1.154 189 F HN 0.356 nan 8.300 nan 0.000 0.439 190 Y N -0.107 120.294 120.300 0.168 0.000 2.699 190 Y HA 0.379 4.928 4.550 -0.001 0.000 0.326 190 Y C 0.283 176.235 175.900 0.086 0.000 1.141 190 Y CA -1.418 56.746 58.100 0.106 0.000 1.246 190 Y CB 0.433 38.923 38.460 0.050 0.000 1.426 190 Y HN 0.367 nan 8.280 nan 0.000 0.559 191 D N 1.754 122.302 120.400 0.247 0.000 2.506 191 D HA 0.024 4.664 4.640 -0.001 0.000 0.234 191 D C -0.018 176.352 176.300 0.116 0.000 1.143 191 D CA 0.977 55.057 54.000 0.134 0.000 0.871 191 D CB 0.038 40.892 40.800 0.090 0.000 1.190 191 D HN 0.520 nan 8.370 nan 0.000 0.459 192 N N 0.284 119.034 118.700 0.083 0.000 5.833 192 N HA -0.153 4.587 4.740 -0.001 0.000 0.357 192 N C 0.473 176.038 175.510 0.092 0.000 0.922 192 N CA 0.864 53.953 53.050 0.065 0.000 1.099 192 N CB -0.997 37.516 38.487 0.043 0.000 0.862 192 N HN 0.528 nan 8.380 nan 0.000 0.427 193 G N 0.267 109.114 108.800 0.079 0.000 3.678 193 G HA2 0.307 4.267 3.960 -0.001 0.000 0.287 193 G HA3 0.307 4.267 3.960 -0.001 0.000 0.287 193 G C -0.052 174.912 174.900 0.107 0.000 1.280 193 G CA -0.040 45.123 45.100 0.104 0.000 1.118 193 G HN 0.387 nan 8.290 nan 0.000 0.563 194 E N -0.100 120.174 120.200 0.123 0.000 2.301 194 E HA 0.451 4.800 4.350 -0.001 0.000 0.275 194 E C -0.683 176.022 176.600 0.175 0.000 1.030 194 E CA -0.399 56.058 56.400 0.095 0.000 0.852 194 E CB 1.918 31.636 29.700 0.031 0.000 1.060 194 E HN 0.189 nan 8.360 nan 0.000 0.401 195 C N 3.331 122.646 119.300 0.025 0.000 2.783 195 C HA 0.625 5.085 4.460 -0.001 0.000 0.312 195 C C -1.344 173.570 174.990 -0.127 0.000 1.182 195 C CA -0.549 58.400 59.018 -0.115 0.000 1.432 195 C CB 0.765 28.282 27.740 -0.373 0.000 1.933 195 C HN 0.881 nan 8.230 nan 0.000 0.473 196 K N 4.405 124.773 120.400 -0.053 0.000 2.498 196 K HA 0.793 5.112 4.320 -0.001 0.000 0.254 196 K C -1.609 174.880 176.600 -0.184 0.000 0.933 196 K CA -0.511 55.671 56.287 -0.176 0.000 0.806 196 K CB 1.457 33.910 32.500 -0.078 0.000 1.301 196 K HN 0.767 nan 8.250 nan 0.000 0.432 197 I N 3.629 123.966 120.570 -0.388 0.000 2.569 197 I HA 0.492 4.662 4.170 -0.001 0.000 0.296 197 I C -1.092 174.866 176.117 -0.265 0.000 1.028 197 I CA -0.886 60.362 61.300 -0.086 0.000 1.082 197 I CB 1.267 39.340 38.000 0.122 0.000 1.264 197 I HN 0.445 nan 8.210 nan 0.000 0.429 198 F N 5.201 125.296 119.950 0.243 0.000 2.576 198 F HA 0.585 5.111 4.527 -0.001 0.000 0.313 198 F C -0.495 175.553 175.800 0.414 0.000 1.078 198 F CA -0.730 57.434 58.000 0.273 0.000 0.921 198 F CB 1.673 40.752 39.000 0.131 0.000 1.232 198 F HN 0.110 nan 8.300 nan 0.000 0.459 199 L N 4.645 126.278 121.223 0.684 0.000 2.433 199 L HA 0.391 4.731 4.340 -0.001 0.000 0.256 199 L C -2.589 174.579 176.870 0.497 0.000 1.063 199 L CA -1.694 53.464 54.840 0.531 0.000 0.922 199 L CB 1.391 43.762 42.059 0.521 0.000 1.238 199 L HN 0.265 nan 8.230 nan 0.000 0.466 200 P HA 0.161 nan 4.420 nan 0.000 0.281 200 P C 0.354 177.774 177.300 0.200 0.000 1.249 200 P CA -0.454 62.806 63.100 0.267 0.000 0.810 200 P CB 1.834 33.635 31.700 0.168 0.000 1.008 201 S N 0.357 116.204 115.700 0.245 0.000 2.501 201 S HA -0.007 4.463 4.470 -0.001 0.000 0.220 201 S C 0.833 175.536 174.600 0.172 0.000 0.997 201 S CA -0.273 58.043 58.200 0.193 0.000 0.919 201 S CB -0.745 62.636 63.200 0.303 0.000 0.778 201 S HN 0.584 nan 8.310 nan 0.000 0.523 202 N N 2.309 121.051 118.700 0.070 0.000 2.509 202 N HA 0.246 4.985 4.740 -0.001 0.000 0.287 202 N C -0.964 174.416 175.510 -0.217 0.000 1.121 202 N CA -0.558 52.455 53.050 -0.062 0.000 0.977 202 N CB 0.346 38.791 38.487 -0.071 0.000 1.167 202 N HN 0.016 nan 8.380 nan 0.000 0.476 203 N N 0.315 118.882 118.700 -0.220 0.000 2.381 203 N HA 0.181 4.920 4.740 -0.001 0.000 0.254 203 N C -0.329 175.006 175.510 -0.293 0.000 1.264 203 N CA -0.022 52.837 53.050 -0.317 0.000 0.942 203 N CB 0.274 38.708 38.487 -0.089 0.000 1.190 203 N HN 0.446 nan 8.380 nan 0.000 0.495 204 F N 0.281 120.242 119.950 0.019 0.000 2.659 204 F HA 0.140 4.667 4.527 -0.001 0.000 0.360 204 F C 1.129 177.097 175.800 0.279 0.000 1.218 204 F CA -0.418 57.689 58.000 0.178 0.000 1.317 204 F CB -0.955 38.123 39.000 0.130 0.000 1.697 204 F HN 0.169 nan 8.300 nan 0.000 0.637 205 T N -4.163 110.544 114.554 0.256 0.000 2.906 205 T HA 0.295 4.644 4.350 -0.001 0.000 0.295 205 T C 0.953 175.297 174.700 -0.594 0.000 1.075 205 T CA -0.491 61.600 62.100 -0.016 0.000 1.005 205 T CB 1.847 70.722 68.868 0.012 0.000 1.136 205 T HN 0.024 nan 8.240 nan 0.000 0.498 206 S N 0.843 115.847 115.700 -1.159 0.000 2.368 206 S HA -0.109 4.361 4.470 -0.001 0.000 0.225 206 S C 2.040 176.378 174.600 -0.437 0.000 1.030 206 S CA 1.120 58.564 58.200 -1.259 0.000 0.999 206 S CB -0.630 62.057 63.200 -0.854 0.000 0.844 206 S HN 0.667 nan 8.310 nan 0.000 0.459 207 M N 1.188 120.661 119.600 -0.212 0.000 2.080 207 M HA -0.078 4.401 4.480 -0.001 0.000 0.260 207 M C 2.152 178.302 176.300 -0.249 0.000 1.068 207 M CA 1.587 56.869 55.300 -0.030 0.000 1.109 207 M CB -1.428 31.320 32.600 0.247 0.000 1.342 207 M HN 0.451 nan 8.290 nan 0.000 0.405 208 E N -0.478 119.494 120.200 -0.379 0.000 2.106 208 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 208 E C 1.925 178.273 176.600 -0.421 0.000 0.984 208 E CA 1.536 57.498 56.400 -0.730 0.000 0.806 208 E CB -0.053 29.294 29.700 -0.589 0.000 0.750 208 E HN 0.497 nan 8.360 nan 0.000 0.458 209 T N 1.169 115.594 114.554 -0.216 0.000 2.867 209 T HA -0.055 4.295 4.350 -0.001 0.000 0.268 209 T C 1.416 176.101 174.700 -0.025 0.000 1.057 209 T CA 0.890 62.961 62.100 -0.048 0.000 1.136 209 T CB -0.016 68.929 68.868 0.128 0.000 0.874 209 T HN 0.122 nan 8.240 nan 0.000 0.466 210 N N 0.074 118.740 118.700 -0.056 0.000 2.250 210 N HA 0.267 5.006 4.740 -0.001 0.000 0.190 210 N C 1.452 176.929 175.510 -0.055 0.000 1.116 210 N CA 0.119 53.174 53.050 0.009 0.000 0.881 210 N CB 0.545 39.119 38.487 0.145 0.000 1.006 210 N HN 0.325 nan 8.380 nan 0.000 0.491 211 L N 0.919 122.085 121.223 -0.095 0.000 2.194 211 L HA 0.205 4.544 4.340 -0.001 0.000 0.197 211 L C -1.566 175.399 176.870 0.158 0.000 1.106 211 L CA 0.352 55.177 54.840 -0.024 0.000 0.785 211 L CB -1.533 40.542 42.059 0.027 0.000 0.960 211 L HN -0.111 nan 8.230 nan 0.000 0.465 212 P HA 0.081 nan 4.420 nan 0.000 0.274 212 P C -0.987 176.430 177.300 0.195 0.000 1.246 212 P CA -0.167 63.054 63.100 0.202 0.000 0.795 212 P CB 0.359 32.171 31.700 0.186 0.000 1.006 213 Q N 1.130 121.061 119.800 0.217 0.000 2.332 213 Q HA 0.180 4.519 4.340 -0.001 0.000 0.263 213 Q C -0.075 176.047 176.000 0.203 0.000 0.979 213 Q CA 0.101 56.013 55.803 0.180 0.000 0.885 213 Q CB 0.500 29.306 28.738 0.115 0.000 1.218 213 Q HN 0.389 nan 8.270 nan 0.000 0.405 214 Q N 0.977 120.875 119.800 0.162 0.000 2.423 214 Q HA 0.627 4.967 4.340 -0.001 0.000 0.278 214 Q C -0.627 175.471 176.000 0.162 0.000 1.097 214 Q CA -0.665 55.247 55.803 0.183 0.000 0.809 214 Q CB 2.383 31.197 28.738 0.126 0.000 1.391 214 Q HN 0.569 nan 8.270 nan 0.000 0.428 215 V N -2.586 117.473 119.914 0.241 0.000 3.155 215 V HA 0.868 4.988 4.120 -0.001 0.000 0.313 215 V C -0.937 175.310 176.094 0.256 0.000 1.162 215 V CA -0.839 61.598 62.300 0.228 0.000 1.048 215 V CB 2.172 34.217 31.823 0.371 0.000 1.092 215 V HN 0.928 nan 8.190 nan 0.000 0.447 216 C N 2.647 122.079 119.300 0.221 0.000 2.607 216 C HA 0.658 5.118 4.460 -0.001 0.000 0.350 216 C C -1.129 173.968 174.990 0.178 0.000 1.101 216 C CA -0.588 58.578 59.018 0.247 0.000 1.282 216 C CB 0.459 28.321 27.740 0.203 0.000 1.825 216 C HN 1.154 nan 8.230 nan 0.000 0.460 217 W N 6.660 127.938 121.300 -0.035 0.000 2.316 217 W HA 0.618 5.277 4.660 -0.001 0.000 0.311 217 W C -0.562 175.905 176.519 -0.087 0.000 1.217 217 W CA -0.114 57.040 57.345 -0.319 0.000 1.199 217 W CB 0.794 30.043 29.460 -0.352 0.000 1.202 217 W HN 0.827 nan 8.180 nan 0.000 0.528 218 C N 6.174 124.935 119.300 -0.897 0.000 2.319 218 C HA 0.538 4.997 4.460 -0.001 0.000 0.323 218 C C 0.758 174.815 174.990 -1.555 0.000 1.277 218 C CA -0.845 57.572 59.018 -1.002 0.000 1.517 218 C CB -0.128 27.297 27.740 -0.525 0.000 2.206 218 C HN 0.703 nan 8.230 nan 0.000 0.486 219 S N 4.472 119.224 115.700 -1.580 0.000 2.608 219 S HA 0.545 5.014 4.470 -0.001 0.000 0.261 219 S C -2.230 171.934 174.600 -0.726 0.000 1.314 219 S CA -0.518 56.950 58.200 -1.218 0.000 0.992 219 S CB 0.282 63.053 63.200 -0.716 0.000 0.935 219 S HN 0.665 nan 8.310 nan 0.000 0.564 220 P HA 0.222 nan 4.420 nan 0.000 0.276 220 P C -0.472 176.622 177.300 -0.344 0.000 1.261 220 P CA -0.747 62.147 63.100 -0.344 0.000 0.800 220 P CB 0.295 31.856 31.700 -0.232 0.000 1.066 221 L N 1.187 122.245 121.223 -0.275 0.000 2.462 221 L HA 0.126 4.466 4.340 -0.001 0.000 0.272 221 L C -0.405 176.326 176.870 -0.231 0.000 1.166 221 L CA 0.503 55.191 54.840 -0.252 0.000 0.880 221 L CB -0.950 40.985 42.059 -0.207 0.000 1.142 221 L HN 0.180 nan 8.230 nan 0.000 0.473 222 L N 5.220 126.294 121.223 -0.248 0.000 2.322 222 L HA 0.664 5.004 4.340 -0.001 0.000 0.269 222 L C -0.234 176.548 176.870 -0.147 0.000 1.012 222 L CA -1.113 53.579 54.840 -0.246 0.000 0.815 222 L CB 1.506 43.319 42.059 -0.410 0.000 1.295 222 L HN 0.487 nan 8.230 nan 0.000 0.438 223 K N 1.719 122.060 120.400 -0.098 0.000 2.426 223 K HA 0.558 4.877 4.320 -0.001 0.000 0.251 223 K C -0.831 175.782 176.600 0.021 0.000 0.941 223 K CA -0.676 55.596 56.287 -0.025 0.000 0.808 223 K CB 2.823 35.312 32.500 -0.017 0.000 1.265 223 K HN 0.443 nan 8.250 nan 0.000 0.432 224 I N 1.179 121.791 120.570 0.070 0.000 2.634 224 I HA 0.318 4.487 4.170 -0.001 0.000 0.284 224 I C 0.711 176.873 176.117 0.075 0.000 1.124 224 I CA 0.762 62.125 61.300 0.105 0.000 1.417 224 I CB 0.899 38.977 38.000 0.129 0.000 1.396 224 I HN 0.762 nan 8.210 nan 0.000 0.571 225 G N 4.402 113.250 108.800 0.081 0.000 2.368 225 G HA2 0.151 4.111 3.960 -0.001 0.000 0.301 225 G HA3 0.151 4.111 3.960 -0.001 0.000 0.301 225 G C -1.409 173.532 174.900 0.069 0.000 1.640 225 G CA -1.131 44.006 45.100 0.063 0.000 0.941 225 G HN 0.397 nan 8.290 nan 0.000 0.695 226 K N 0.819 121.253 120.400 0.056 0.000 2.591 226 K HA 0.294 4.614 4.320 -0.001 0.000 0.280 226 K C 0.703 177.340 176.600 0.061 0.000 0.964 226 K CA 0.452 56.772 56.287 0.055 0.000 1.014 226 K CB 0.405 32.930 32.500 0.041 0.000 0.877 226 K HN 0.717 nan 8.250 nan 0.000 0.502 227 E N 1.386 121.624 120.200 0.064 0.000 2.277 227 E HA 0.439 4.788 4.350 -0.001 0.000 0.266 227 E C 0.215 176.846 176.600 0.053 0.000 0.901 227 E CA -0.876 55.566 56.400 0.069 0.000 0.782 227 E CB 1.565 31.318 29.700 0.089 0.000 1.228 227 E HN 0.460 nan 8.360 nan 0.000 0.424 228 G N 2.085 110.915 108.800 0.050 0.000 2.908 228 G HA2 0.156 4.115 3.960 -0.001 0.000 0.188 228 G HA3 0.156 4.115 3.960 -0.001 0.000 0.188 228 G C -0.159 174.765 174.900 0.040 0.000 1.903 228 G CA -0.496 44.628 45.100 0.040 0.000 0.883 228 G HN 0.476 nan 8.290 nan 0.000 0.515 229 L N 3.018 124.265 121.223 0.040 0.000 2.305 229 L HA 0.355 4.695 4.340 -0.001 0.000 0.281 229 L C -1.721 175.175 176.870 0.044 0.000 1.085 229 L CA -1.677 53.185 54.840 0.037 0.000 0.813 229 L CB 1.482 43.562 42.059 0.034 0.000 1.157 229 L HN 0.227 nan 8.230 nan 0.000 0.436 230 P HA 0.067 nan 4.420 nan 0.000 0.271 230 P C -0.477 176.848 177.300 0.041 0.000 1.220 230 P CA -0.291 62.826 63.100 0.029 0.000 0.768 230 P CB 1.049 32.747 31.700 -0.004 0.000 0.848 231 V N 6.555 126.512 119.914 0.071 0.000 2.763 231 V HA -0.046 4.073 4.120 -0.001 0.000 0.306 231 V C -0.954 175.199 176.094 0.099 0.000 1.059 231 V CA -0.713 61.651 62.300 0.108 0.000 1.138 231 V CB 0.032 31.965 31.823 0.183 0.000 0.940 231 V HN 0.518 nan 8.190 nan 0.000 0.489 232 P HA -0.205 nan 4.420 nan 0.000 0.216 232 P C 1.625 179.010 177.300 0.143 0.000 1.157 232 P CA 1.405 64.568 63.100 0.105 0.000 0.880 232 P CB -0.013 31.748 31.700 0.102 0.000 0.791 233 F N 0.948 120.935 119.950 0.063 0.000 2.091 233 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 233 F C 2.270 178.014 175.800 -0.093 0.000 1.103 233 F CA 1.777 59.831 58.000 0.090 0.000 1.228 233 F CB -0.485 38.621 39.000 0.178 0.000 0.984 233 F HN -0.225 nan 8.300 nan 0.000 0.477 234 K N 0.100 120.529 120.400 0.047 0.000 2.057 234 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 234 K C 2.509 178.927 176.600 -0.304 0.000 1.050 234 K CA 1.335 57.302 56.287 -0.535 0.000 0.935 234 K CB -0.319 31.695 32.500 -0.810 0.000 0.715 234 K HN 0.212 nan 8.250 nan 0.000 0.439 235 R N 0.263 120.688 120.500 -0.125 0.000 2.083 235 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 235 R C 2.102 178.391 176.300 -0.018 0.000 1.137 235 R CA 2.072 58.139 56.100 -0.055 0.000 0.951 235 R CB -0.215 30.087 30.300 0.004 0.000 0.851 235 R HN 0.138 nan 8.270 nan 0.000 0.434 236 S N 1.067 116.781 115.700 0.024 0.000 2.368 236 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 236 S C 1.720 176.352 174.600 0.052 0.000 1.029 236 S CA 1.052 59.355 58.200 0.171 0.000 0.988 236 S CB -0.304 63.066 63.200 0.282 0.000 0.838 236 S HN 0.302 nan 8.310 nan 0.000 0.462 237 L N 2.064 123.106 121.223 -0.301 0.000 2.042 237 L HA 0.007 4.347 4.340 -0.001 0.000 0.210 237 L C 1.841 178.565 176.870 -0.243 0.000 1.076 237 L CA 1.587 56.050 54.840 -0.629 0.000 0.749 237 L CB -0.588 40.996 42.059 -0.792 0.000 0.893 237 L HN 0.290 nan 8.230 nan 0.000 0.432 238 I N -0.616 119.851 120.570 -0.173 0.000 2.315 238 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 238 I C 2.322 178.412 176.117 -0.045 0.000 1.117 238 I CA 1.237 62.484 61.300 -0.088 0.000 1.404 238 I CB -0.354 37.599 38.000 -0.079 0.000 1.071 238 I HN 0.363 nan 8.210 nan 0.000 0.419 239 E N 0.166 120.354 120.200 -0.021 0.000 2.077 239 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 239 E C 2.073 178.622 176.600 -0.084 0.000 0.989 239 E CA 1.449 57.860 56.400 0.018 0.000 0.800 239 E CB -0.315 29.475 29.700 0.151 0.000 0.746 239 E HN 0.486 nan 8.360 nan 0.000 0.452 240 Y N 1.782 121.831 120.300 -0.417 0.000 2.097 240 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 240 Y C 1.972 177.848 175.900 -0.040 0.000 1.152 240 Y CA 1.494 59.266 58.100 -0.546 0.000 1.136 240 Y CB -0.326 37.773 38.460 -0.601 0.000 0.975 240 Y HN -0.072 nan 8.280 nan 0.000 0.498 241 L N 0.226 121.406 121.223 -0.071 0.000 2.046 241 L HA -0.276 4.064 4.340 -0.001 0.000 0.208 241 L C 2.118 178.981 176.870 -0.012 0.000 1.077 241 L CA 1.992 56.813 54.840 -0.032 0.000 0.747 241 L CB -0.761 41.301 42.059 0.005 0.000 0.896 241 L HN 0.337 nan 8.230 nan 0.000 0.432 242 N N -0.421 118.249 118.700 -0.050 0.000 2.223 242 N HA -0.176 4.563 4.740 -0.001 0.000 0.185 242 N C 1.846 177.220 175.510 -0.227 0.000 1.016 242 N CA 1.242 54.249 53.050 -0.071 0.000 0.863 242 N CB -0.065 38.403 38.487 -0.031 0.000 0.983 242 N HN 0.335 nan 8.380 nan 0.000 0.429 243 S N -0.308 115.247 115.700 -0.241 0.000 2.595 243 S HA -0.089 4.380 4.470 -0.001 0.000 0.235 243 S C 1.309 175.613 174.600 -0.495 0.000 0.974 243 S CA 0.478 58.416 58.200 -0.437 0.000 0.942 243 S CB -0.405 62.695 63.200 -0.167 0.000 0.766 243 S HN 0.339 nan 8.310 nan 0.000 0.536 244 Y N 1.236 121.330 120.300 -0.344 0.000 2.475 244 Y HA 0.117 4.667 4.550 -0.001 0.000 0.289 244 Y C 0.928 176.796 175.900 -0.054 0.000 1.121 244 Y CA 0.757 58.807 58.100 -0.084 0.000 1.257 244 Y CB -0.253 38.161 38.460 -0.077 0.000 1.026 244 Y HN 0.405 nan 8.280 nan 0.000 0.555 245 H N -0.874 118.292 119.070 0.160 0.000 2.770 245 H HA -0.156 4.400 4.556 -0.001 0.000 0.309 245 H C -0.755 174.608 175.328 0.059 0.000 1.206 245 H CA 0.722 56.803 56.048 0.056 0.000 1.147 245 H CB -2.112 27.653 29.762 0.005 0.000 1.422 245 H HN 0.265 nan 8.280 nan 0.000 0.420 246 L N 0.445 121.745 121.223 0.129 0.000 2.362 246 L HA 0.228 4.567 4.340 -0.001 0.000 0.275 246 L C 1.664 178.548 176.870 0.023 0.000 0.998 246 L CA -0.493 54.391 54.840 0.073 0.000 0.820 246 L CB 2.178 44.270 42.059 0.057 0.000 1.270 246 L HN 0.014 nan 8.230 nan 0.000 0.415 247 K N 1.389 121.796 120.400 0.013 0.000 2.063 247 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 247 K C 0.913 177.499 176.600 -0.023 0.000 1.048 247 K CA 1.868 58.153 56.287 -0.004 0.000 0.928 247 K CB 0.254 32.751 32.500 -0.006 0.000 0.713 247 K HN 0.653 nan 8.250 nan 0.000 0.442 248 D N 0.810 121.188 120.400 -0.036 0.000 2.149 248 D HA -0.166 4.473 4.640 -0.001 0.000 0.198 248 D C 1.898 178.154 176.300 -0.074 0.000 0.990 248 D CA 0.945 54.910 54.000 -0.059 0.000 0.839 248 D CB -0.033 40.722 40.800 -0.075 0.000 0.948 248 D HN 0.222 nan 8.370 nan 0.000 0.460 249 I N 1.304 121.823 120.570 -0.084 0.000 2.202 249 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 249 I C 1.744 177.830 176.117 -0.052 0.000 1.091 249 I CA 1.127 62.364 61.300 -0.106 0.000 1.368 249 I CB -0.956 36.945 38.000 -0.166 0.000 1.058 249 I HN -0.022 nan 8.210 nan 0.000 0.410 250 D N 1.054 121.435 120.400 -0.032 0.000 2.116 250 D HA -0.213 4.427 4.640 -0.001 0.000 0.193 250 D C 2.092 178.384 176.300 -0.014 0.000 0.998 250 D CA 1.548 55.539 54.000 -0.014 0.000 0.836 250 D CB -0.141 40.656 40.800 -0.005 0.000 0.951 250 D HN 0.521 nan 8.370 nan 0.000 0.449 251 E N -0.230 119.956 120.200 -0.023 0.000 2.102 251 E HA 0.081 4.431 4.350 -0.001 0.000 0.190 251 E C 2.342 178.920 176.600 -0.036 0.000 0.971 251 E CA 0.129 56.513 56.400 -0.026 0.000 0.821 251 E CB 0.135 29.818 29.700 -0.029 0.000 0.777 251 E HN 0.219 nan 8.360 nan 0.000 0.460 252 L N 0.469 121.664 121.223 -0.047 0.000 2.341 252 L HA 0.066 4.406 4.340 -0.001 0.000 0.214 252 L C 2.024 178.870 176.870 -0.041 0.000 1.115 252 L CA 0.606 55.411 54.840 -0.059 0.000 0.820 252 L CB 0.025 42.039 42.059 -0.075 0.000 0.944 252 L HN 0.126 nan 8.230 nan 0.000 0.452 253 I N -1.747 118.817 120.570 -0.011 0.000 3.393 253 I HA -0.056 4.113 4.170 -0.001 0.000 0.250 253 I C 2.282 178.452 176.117 0.088 0.000 1.122 253 I CA 0.445 61.779 61.300 0.057 0.000 1.484 253 I CB -0.308 37.742 38.000 0.082 0.000 1.468 253 I HN -0.057 nan 8.210 nan 0.000 0.461 254 T N 1.621 116.209 114.554 0.057 0.000 2.699 254 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 254 T C 1.825 176.558 174.700 0.056 0.000 1.036 254 T CA 1.502 63.636 62.100 0.057 0.000 1.147 254 T CB -0.263 68.619 68.868 0.023 0.000 0.862 254 T HN 0.216 nan 8.240 nan 0.000 0.446 255 K N 0.930 121.348 120.400 0.030 0.000 2.103 255 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 255 K C 2.737 179.360 176.600 0.037 0.000 1.048 255 K CA 1.403 57.704 56.287 0.023 0.000 0.930 255 K CB -0.161 32.338 32.500 -0.002 0.000 0.716 255 K HN 0.215 nan 8.250 nan 0.000 0.444 256 S N 0.621 116.338 115.700 0.028 0.000 2.387 256 S HA -0.073 4.397 4.470 -0.001 0.000 0.226 256 S C 2.086 176.826 174.600 0.233 0.000 1.026 256 S CA 0.839 59.043 58.200 0.007 0.000 0.972 256 S CB -0.056 63.023 63.200 -0.201 0.000 0.814 256 S HN 0.032 nan 8.310 nan 0.000 0.477 257 V N 2.252 122.340 119.914 0.290 0.000 2.427 257 V HA -0.114 4.006 4.120 -0.001 0.000 0.248 257 V C 2.481 178.750 176.094 0.292 0.000 1.051 257 V CA 1.380 63.905 62.300 0.375 0.000 1.048 257 V CB -0.545 31.443 31.823 0.274 0.000 0.666 257 V HN 0.399 nan 8.190 nan 0.000 0.456 258 E N 0.317 120.615 120.200 0.163 0.000 2.160 258 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 258 E C 2.088 178.776 176.600 0.145 0.000 0.991 258 E CA 1.237 57.703 56.400 0.111 0.000 0.810 258 E CB -0.164 29.574 29.700 0.063 0.000 0.742 258 E HN 0.725 nan 8.360 nan 0.000 0.466 259 E N 0.355 120.653 120.200 0.165 0.000 2.427 259 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 259 E C 0.340 177.059 176.600 0.198 0.000 1.028 259 E CA 0.004 56.495 56.400 0.152 0.000 0.864 259 E CB 0.416 30.189 29.700 0.121 0.000 0.813 259 E HN -0.047 nan 8.360 nan 0.000 0.514 260 V N 2.381 122.467 119.914 0.287 0.000 2.607 260 V HA 0.054 4.174 4.120 -0.001 0.000 0.289 260 V C 0.304 176.591 176.094 0.322 0.000 1.053 260 V CA -0.799 61.666 62.300 0.275 0.000 0.996 260 V CB 1.376 33.361 31.823 0.270 0.000 0.995 260 V HN 0.158 nan 8.190 nan 0.000 0.476 261 N N 2.731 121.536 118.700 0.176 0.000 2.414 261 N HA 0.235 4.974 4.740 -0.001 0.000 0.256 261 N C -0.251 175.346 175.510 0.145 0.000 1.029 261 N CA -0.241 52.920 53.050 0.186 0.000 0.948 261 N CB 0.886 39.426 38.487 0.089 0.000 1.102 261 N HN 0.516 nan 8.380 nan 0.000 0.496 262 F N 2.384 122.341 119.950 0.012 0.000 2.692 262 F HA 0.260 4.786 4.527 -0.001 0.000 0.303 262 F C 2.019 177.805 175.800 -0.023 0.000 1.114 262 F CA -0.269 57.722 58.000 -0.014 0.000 1.361 262 F CB -0.429 38.584 39.000 0.022 0.000 1.063 262 F HN 0.644 nan 8.300 nan 0.000 0.550 263 A N 1.036 123.925 122.820 0.115 0.000 1.927 263 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 263 A C -0.093 177.503 177.584 0.021 0.000 1.185 263 A CA 1.827 53.903 52.037 0.065 0.000 0.639 263 A CB -1.847 17.177 19.000 0.041 0.000 0.820 263 A HN 0.231 nan 8.150 nan 0.000 0.451 264 P HA -0.045 nan 4.420 nan 0.000 0.228 264 P C 0.678 177.940 177.300 -0.064 0.000 1.151 264 P CA 0.791 63.853 63.100 -0.064 0.000 0.770 264 P CB -0.011 31.615 31.700 -0.123 0.000 0.786 265 L N -1.160 120.029 121.223 -0.057 0.000 2.872 265 L HA 0.126 4.466 4.340 -0.001 0.000 0.245 265 L C 1.766 178.666 176.870 0.049 0.000 1.211 265 L CA 0.107 54.904 54.840 -0.071 0.000 1.013 265 L CB -0.392 41.505 42.059 -0.270 0.000 1.326 265 L HN 0.013 nan 8.230 nan 0.000 0.525 266 S N -1.159 114.581 115.700 0.066 0.000 2.440 266 S HA -0.193 4.277 4.470 -0.001 0.000 0.238 266 S C 1.440 176.092 174.600 0.087 0.000 1.010 266 S CA 1.117 59.370 58.200 0.089 0.000 0.972 266 S CB -0.098 63.144 63.200 0.069 0.000 0.774 266 S HN 0.556 nan 8.310 nan 0.000 0.501 267 E N 0.409 120.652 120.200 0.072 0.000 2.318 267 E HA 0.266 4.616 4.350 -0.001 0.000 0.193 267 E C 0.298 176.935 176.600 0.061 0.000 0.998 267 E CA 0.071 56.511 56.400 0.067 0.000 0.859 267 E CB 0.050 29.791 29.700 0.068 0.000 0.812 267 E HN 0.540 nan 8.360 nan 0.000 0.492 268 L N 1.048 122.319 121.223 0.079 0.000 2.400 268 L HA 0.341 4.680 4.340 -0.001 0.000 0.264 268 L C 0.396 177.436 176.870 0.282 0.000 1.061 268 L CA -0.743 54.156 54.840 0.098 0.000 0.799 268 L CB 0.828 42.913 42.059 0.043 0.000 1.240 268 L HN -0.073 nan 8.230 nan 0.000 0.461 269 E N 0.561 120.902 120.200 0.235 0.000 2.256 269 E HA 0.334 4.684 4.350 -0.001 0.000 0.267 269 E C -1.573 175.030 176.600 0.006 0.000 0.892 269 E CA -0.574 55.921 56.400 0.158 0.000 0.775 269 E CB 2.956 32.710 29.700 0.090 0.000 1.207 269 E HN 0.266 nan 8.360 nan 0.000 0.420 270 F N 2.462 122.167 119.950 -0.408 0.000 2.361 270 F HA 0.297 4.824 4.527 -0.001 0.000 0.364 270 F C -0.888 174.764 175.800 -0.248 0.000 1.117 270 F CA -0.671 56.940 58.000 -0.648 0.000 1.071 270 F CB 0.694 39.039 39.000 -1.091 0.000 1.188 270 F HN 0.065 nan 8.300 nan 0.000 0.464 271 V N 8.010 127.545 119.914 -0.633 0.000 2.435 271 V HA 0.429 4.549 4.120 -0.001 0.000 0.290 271 V C -0.751 174.909 176.094 -0.723 0.000 1.030 271 V CA -0.566 61.424 62.300 -0.517 0.000 0.881 271 V CB 0.943 32.548 31.823 -0.363 0.000 0.983 271 V HN 0.711 nan 8.190 nan 0.000 0.445 272 Y N 1.875 121.831 120.300 -0.573 0.000 2.677 272 Y HA 0.865 5.415 4.550 -0.001 0.000 0.334 272 Y C -0.512 175.196 175.900 -0.319 0.000 1.154 272 Y CA -1.229 56.535 58.100 -0.561 0.000 1.070 272 Y CB 1.647 39.773 38.460 -0.556 0.000 1.294 272 Y HN 0.345 nan 8.280 nan 0.000 0.475 273 S N 0.429 116.099 115.700 -0.049 0.000 2.526 273 S HA 0.747 5.217 4.470 -0.001 0.000 0.293 273 S C -1.209 173.466 174.600 0.126 0.000 1.092 273 S CA -0.644 57.516 58.200 -0.066 0.000 0.980 273 S CB 1.841 64.884 63.200 -0.260 0.000 1.048 273 S HN 0.868 nan 8.310 nan 0.000 0.483 274 T N 2.232 116.797 114.554 0.018 0.000 2.982 274 T HA 0.492 4.841 4.350 -0.001 0.000 0.321 274 T C -2.521 172.033 174.700 -0.242 0.000 1.229 274 T CA -1.586 60.393 62.100 -0.202 0.000 1.044 274 T CB 1.750 70.602 68.868 -0.026 0.000 1.184 274 T HN 0.301 nan 8.240 nan 0.000 0.477 275 P HA 0.119 nan 4.420 nan 0.000 0.245 275 P C 0.550 177.813 177.300 -0.061 0.000 1.212 275 P CA -0.001 62.973 63.100 -0.210 0.000 0.774 275 P CB 0.076 31.629 31.700 -0.245 0.000 0.999 276 S N 0.813 116.501 115.700 -0.019 0.000 2.544 276 S HA 0.024 4.494 4.470 -0.001 0.000 0.290 276 S C 1.184 175.904 174.600 0.199 0.000 1.276 276 S CA -0.140 58.181 58.200 0.202 0.000 1.075 276 S CB 0.167 63.534 63.200 0.277 0.000 0.849 276 S HN 0.038 nan 8.310 nan 0.000 0.494 277 K N 3.683 124.209 120.400 0.210 0.000 2.486 277 K HA 0.029 4.349 4.320 -0.001 0.000 0.194 277 K C 0.431 176.946 176.600 -0.141 0.000 1.033 277 K CA 0.938 57.208 56.287 -0.030 0.000 1.004 277 K CB -0.017 32.366 32.500 -0.195 0.000 0.798 277 K HN 0.657 nan 8.250 nan 0.000 0.495 278 F N 0.449 120.466 119.950 0.112 0.000 2.746 278 F HA 0.126 4.653 4.527 -0.001 0.000 0.297 278 F C 0.709 176.585 175.800 0.127 0.000 1.113 278 F CA -0.280 57.789 58.000 0.114 0.000 1.367 278 F CB 0.283 39.366 39.000 0.138 0.000 1.111 278 F HN -0.106 nan 8.300 nan 0.000 0.590 279 Q N 1.267 121.248 119.800 0.301 0.000 2.325 279 Q HA 0.354 4.693 4.340 -0.001 0.000 0.270 279 Q C -0.265 175.837 176.000 0.170 0.000 1.020 279 Q CA -0.782 55.162 55.803 0.235 0.000 0.785 279 Q CB 1.454 30.347 28.738 0.259 0.000 1.259 279 Q HN 0.151 nan 8.270 nan 0.000 0.452 280 S N 2.524 118.299 115.700 0.125 0.000 2.564 280 S HA 0.777 5.246 4.470 -0.001 0.000 0.278 280 S C 0.041 174.657 174.600 0.026 0.000 1.333 280 S CA 0.207 58.447 58.200 0.067 0.000 1.048 280 S CB 0.804 64.034 63.200 0.049 0.000 0.900 280 S HN 0.915 nan 8.310 nan 0.000 0.505 281 S N 1.790 117.476 115.700 -0.024 0.000 2.815 281 S HA 0.867 5.337 4.470 -0.001 0.000 0.296 281 S C 0.517 175.075 174.600 -0.071 0.000 1.224 281 S CA -0.329 57.775 58.200 -0.160 0.000 0.938 281 S CB 0.138 63.247 63.200 -0.152 0.000 1.285 281 S HN 2.375 nan 8.310 nan 0.000 0.549 282 G N 0.827 109.556 108.800 -0.118 0.000 2.575 282 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.267 282 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.267 282 G C 0.586 175.679 174.900 0.322 0.000 1.264 282 G CA 0.562 45.691 45.100 0.048 0.000 0.935 282 G HN 1.701 nan 8.290 nan 0.000 0.568 283 L N -0.359 121.160 121.223 0.494 0.000 1.990 283 L HA -0.005 4.335 4.340 -0.001 0.000 0.213 283 L C 2.764 179.813 176.870 0.298 0.000 1.072 283 L CA 3.197 58.281 54.840 0.407 0.000 0.755 283 L CB -0.959 41.210 42.059 0.182 0.000 0.889 283 L HN 0.912 nan 8.230 nan 0.000 0.432 284 L N -0.847 120.484 121.223 0.180 0.000 1.990 284 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 284 L C 2.749 179.729 176.870 0.183 0.000 1.072 284 L CA 2.340 57.268 54.840 0.147 0.000 0.755 284 L CB -1.197 40.909 42.059 0.079 0.000 0.889 284 L HN 0.522 nan 8.230 nan 0.000 0.432 285 S N -1.657 114.119 115.700 0.127 0.000 2.368 285 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 285 S C 2.025 176.691 174.600 0.112 0.000 1.029 285 S CA 1.211 59.452 58.200 0.068 0.000 0.988 285 S CB -0.654 62.519 63.200 -0.045 0.000 0.838 285 S HN 0.506 nan 8.310 nan 0.000 0.462 286 F N 1.387 121.354 119.950 0.027 0.000 2.134 286 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 286 F C 1.944 177.738 175.800 -0.009 0.000 1.097 286 F CA 1.448 59.450 58.000 0.003 0.000 1.264 286 F CB -1.113 37.972 39.000 0.142 0.000 1.001 286 F HN 0.437 nan 8.300 nan 0.000 0.479 287 Y N 1.134 121.422 120.300 -0.019 0.000 2.097 287 Y HA -0.291 4.258 4.550 -0.000 0.000 0.282 287 Y C 2.243 178.044 175.900 -0.163 0.000 1.152 287 Y CA 2.440 60.496 58.100 -0.073 0.000 1.136 287 Y CB -1.005 37.501 38.460 0.076 0.000 0.975 287 Y HN 0.158 nan 8.280 nan 0.000 0.498 288 N N 0.110 118.712 118.700 -0.164 0.000 2.104 288 N HA -0.248 4.492 4.740 -0.001 0.000 0.190 288 N C 1.884 177.211 175.510 -0.304 0.000 1.024 288 N CA 1.431 54.331 53.050 -0.249 0.000 0.853 288 N CB -0.257 38.200 38.487 -0.051 0.000 1.008 288 N HN 0.345 nan 8.380 nan 0.000 0.424 289 K N 1.390 121.626 120.400 -0.272 0.000 2.057 289 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 289 K C 1.907 178.260 176.600 -0.410 0.000 1.049 289 K CA 0.902 57.020 56.287 -0.282 0.000 0.931 289 K CB -0.045 32.332 32.500 -0.206 0.000 0.714 289 K HN 0.131 nan 8.250 nan 0.000 0.440 290 L N 0.893 121.747 121.223 -0.615 0.000 2.131 290 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 290 L C 2.434 179.042 176.870 -0.436 0.000 1.092 290 L CA 0.927 55.382 54.840 -0.642 0.000 0.759 290 L CB -0.353 41.101 42.059 -1.007 0.000 0.903 290 L HN 0.259 nan 8.230 nan 0.000 0.435 291 E N 0.335 120.244 120.200 -0.485 0.000 2.028 291 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 291 E C 2.071 178.521 176.600 -0.250 0.000 0.988 291 E CA 1.049 57.222 56.400 -0.377 0.000 0.799 291 E CB -0.116 29.294 29.700 -0.482 0.000 0.755 291 E HN 0.378 nan 8.360 nan 0.000 0.447 292 K N 0.899 121.151 120.400 -0.248 0.000 2.097 292 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 292 K C 2.057 178.540 176.600 -0.194 0.000 1.049 292 K CA 0.781 56.959 56.287 -0.183 0.000 0.933 292 K CB -0.057 32.347 32.500 -0.160 0.000 0.717 292 K HN 0.054 nan 8.250 nan 0.000 0.442 293 L N 0.910 121.965 121.223 -0.280 0.000 2.599 293 L HA 0.043 4.383 4.340 -0.001 0.000 0.230 293 L C 0.156 176.876 176.870 -0.251 0.000 1.141 293 L CA -0.248 54.356 54.840 -0.393 0.000 0.877 293 L CB -0.163 41.404 42.059 -0.820 0.000 1.009 293 L HN 0.181 nan 8.230 nan 0.000 0.447 302 T N -0.732 113.816 114.554 -0.009 0.000 2.933 302 T HA 0.816 5.166 4.350 -0.001 0.000 0.305 302 T C -0.305 174.376 174.700 -0.031 0.000 1.092 302 T CA -0.333 61.758 62.100 -0.016 0.000 1.008 302 T CB 1.906 70.768 68.868 -0.010 0.000 1.102 302 T HN 0.291 nan 8.240 nan 0.000 0.469 303 A N 3.156 125.940 122.820 -0.059 0.000 2.401 303 A HA 0.599 4.919 4.320 -0.001 0.000 0.259 303 A C 0.210 177.681 177.584 -0.189 0.000 1.103 303 A CA -0.655 51.292 52.037 -0.149 0.000 0.789 303 A CB 0.168 19.043 19.000 -0.207 0.000 1.035 303 A HN 0.673 nan 8.150 nan 0.000 0.491 304 K N 3.602 123.910 120.400 -0.154 0.000 2.292 304 K HA 0.247 4.567 4.320 -0.001 0.000 0.270 304 K C -0.766 175.821 176.600 -0.021 0.000 1.062 304 K CA -0.150 56.154 56.287 0.028 0.000 0.916 304 K CB 0.544 33.173 32.500 0.215 0.000 1.166 304 K HN 0.721 nan 8.250 nan 0.000 0.458 305 H N 2.797 121.902 119.070 0.058 0.000 2.604 305 H HA 0.204 4.760 4.556 -0.001 0.000 0.306 305 H C -0.664 174.737 175.328 0.121 0.000 1.075 305 H CA -0.203 55.939 56.048 0.157 0.000 1.357 305 H CB 0.667 30.343 29.762 -0.143 0.000 1.426 305 H HN 0.392 nan 8.280 nan 0.000 0.470 306 Y N 2.970 123.566 120.300 0.493 0.000 2.363 306 Y HA 0.221 4.771 4.550 -0.001 0.000 0.325 306 Y C -0.164 176.172 175.900 0.727 0.000 0.984 306 Y CA -0.443 57.930 58.100 0.455 0.000 1.248 306 Y CB 1.475 39.986 38.460 0.085 0.000 1.116 306 Y HN 0.446 nan 8.280 nan 0.000 0.470 307 L N 3.883 125.451 121.223 0.576 0.000 2.334 307 L HA 0.828 5.168 4.340 -0.001 0.000 0.276 307 L C -1.127 175.758 176.870 0.026 0.000 1.014 307 L CA -0.561 54.407 54.840 0.213 0.000 0.815 307 L CB 1.240 42.947 42.059 -0.588 0.000 1.268 307 L HN 0.796 nan 8.230 nan 0.000 0.428 308 C N 4.910 124.021 119.300 -0.314 0.000 2.482 308 C HA 0.485 4.945 4.460 -0.001 0.000 0.317 308 C C -0.889 173.792 174.990 -0.515 0.000 1.197 308 C CA -0.424 58.148 59.018 -0.742 0.000 1.432 308 C CB 1.546 28.394 27.740 -1.487 0.000 2.062 308 C HN 0.886 nan 8.230 nan 0.000 0.471 309 Q N 4.196 123.737 119.800 -0.433 0.000 2.341 309 Q HA 0.553 4.892 4.340 -0.001 0.000 0.268 309 Q C -1.024 174.916 176.000 -0.100 0.000 1.013 309 Q CA 0.261 55.936 55.803 -0.213 0.000 0.798 309 Q CB 1.973 30.631 28.738 -0.132 0.000 1.253 309 Q HN 0.908 nan 8.270 nan 0.000 0.457 310 T N 0.852 115.424 114.554 0.030 0.000 2.900 310 T HA 0.367 4.716 4.350 -0.001 0.000 0.303 310 T C 0.628 175.525 174.700 0.327 0.000 1.142 310 T CA 0.048 62.212 62.100 0.107 0.000 1.007 310 T CB 1.289 70.180 68.868 0.037 0.000 1.156 310 T HN 0.555 nan 8.240 nan 0.000 0.490 311 S N 1.404 117.253 115.700 0.248 0.000 2.503 311 S HA 0.316 4.786 4.470 -0.001 0.000 0.217 311 S C 0.598 175.491 174.600 0.489 0.000 0.999 311 S CA -0.261 58.102 58.200 0.272 0.000 0.914 311 S CB 0.203 63.293 63.200 -0.184 0.000 0.782 311 S HN 0.465 nan 8.310 nan 0.000 0.520 312 S N 0.757 116.693 115.700 0.394 0.000 2.536 312 S HA 0.654 5.123 4.470 -0.001 0.000 0.287 312 S C -0.975 173.746 174.600 0.201 0.000 1.101 312 S CA -0.720 57.711 58.200 0.384 0.000 0.950 312 S CB 1.509 64.877 63.200 0.280 0.000 1.056 312 S HN 0.323 nan 8.310 nan 0.000 0.481 313 I N 2.497 123.113 120.570 0.078 0.000 2.411 313 I HA 0.393 4.563 4.170 -0.001 0.000 0.284 313 I C 0.916 177.070 176.117 0.063 0.000 1.012 313 I CA -0.583 60.640 61.300 -0.128 0.000 1.119 313 I CB 1.432 38.951 38.000 -0.802 0.000 1.261 313 I HN 0.736 nan 8.210 nan 0.000 0.448 314 G N 3.900 112.765 108.800 0.108 0.000 2.636 314 G HA2 0.339 4.299 3.960 -0.001 0.000 0.246 314 G HA3 0.339 4.299 3.960 -0.001 0.000 0.246 314 G C 0.447 175.468 174.900 0.202 0.000 1.216 314 G CA -0.185 44.999 45.100 0.140 0.000 0.854 314 G HN 0.607 nan 8.290 nan 0.000 0.572 315 T N -1.603 112.999 114.554 0.081 0.000 2.753 315 T HA 0.420 4.769 4.350 -0.001 0.000 0.309 315 T C 1.077 175.570 174.700 -0.344 0.000 1.043 315 T CA 0.069 62.079 62.100 -0.151 0.000 0.964 315 T CB 0.655 69.412 68.868 -0.184 0.000 1.206 315 T HN 0.643 nan 8.240 nan 0.000 0.528 316 S N -0.670 114.545 115.700 -0.809 0.000 2.558 316 S HA 0.084 4.554 4.470 -0.001 0.000 0.288 316 S C 1.314 175.800 174.600 -0.190 0.000 1.318 316 S CA -0.686 57.220 58.200 -0.491 0.000 1.056 316 S CB -0.634 62.274 63.200 -0.486 0.000 0.853 316 S HN 0.579 nan 8.310 nan 0.000 0.505 317 L N 3.195 124.359 121.223 -0.098 0.000 2.376 317 L HA 0.057 4.397 4.340 -0.001 0.000 0.219 317 L C 1.059 177.886 176.870 -0.071 0.000 1.133 317 L CA 0.397 55.198 54.840 -0.064 0.000 0.816 317 L CB -0.553 41.480 42.059 -0.043 0.000 0.933 317 L HN 0.714 nan 8.230 nan 0.000 0.449 318 S N -1.756 113.891 115.700 -0.088 0.000 2.569 318 S HA 0.486 4.956 4.470 -0.001 0.000 0.280 318 S C 0.288 174.840 174.600 -0.080 0.000 1.111 318 S CA -1.000 57.158 58.200 -0.070 0.000 0.887 318 S CB 2.133 65.301 63.200 -0.053 0.000 1.095 318 S HN 0.002 nan 8.310 nan 0.000 0.476 319 R N 1.218 121.681 120.500 -0.062 0.000 2.161 319 R HA 0.381 4.721 4.340 -0.001 0.000 0.213 319 R C 2.059 178.334 176.300 -0.042 0.000 1.055 319 R CA 1.162 57.227 56.100 -0.058 0.000 0.996 319 R CB -0.876 29.395 30.300 -0.048 0.000 0.901 319 R HN 0.711 nan 8.270 nan 0.000 0.456 320 A N 0.939 123.739 122.820 -0.033 0.000 1.903 320 A HA 0.145 4.465 4.320 -0.001 0.000 0.213 320 A C 0.820 178.397 177.584 -0.012 0.000 1.185 320 A CA 0.633 52.658 52.037 -0.019 0.000 0.628 320 A CB 0.066 19.057 19.000 -0.015 0.000 0.830 320 A HN 0.116 nan 8.150 nan 0.000 0.446 321 R N -0.210 120.279 120.500 -0.018 0.000 2.902 321 R HA 0.486 4.825 4.340 -0.001 0.000 0.258 321 R C -1.640 174.651 176.300 -0.015 0.000 1.071 321 R CA -0.817 55.279 56.100 -0.006 0.000 1.024 321 R CB 0.758 31.056 30.300 -0.003 0.000 1.184 321 R HN 0.053 nan 8.270 nan 0.000 0.492 322 D N 2.036 122.450 120.400 0.023 0.000 2.411 322 D HA 0.162 4.802 4.640 -0.001 0.000 0.225 322 D C -0.849 175.385 176.300 -0.109 0.000 1.156 322 D CA 0.138 54.192 54.000 0.091 0.000 0.874 322 D CB 0.891 41.815 40.800 0.206 0.000 1.034 322 D HN 0.329 nan 8.370 nan 0.000 0.502 323 E N 1.618 121.709 120.200 -0.183 0.000 2.244 323 E HA 0.189 4.538 4.350 -0.001 0.000 0.260 323 E C -0.568 175.915 176.600 -0.195 0.000 0.884 323 E CA -0.754 55.272 56.400 -0.624 0.000 0.777 323 E CB 2.174 31.660 29.700 -0.356 0.000 1.197 323 E HN 0.209 nan 8.360 nan 0.000 0.416 324 N N 3.675 122.258 118.700 -0.195 0.000 2.473 324 N HA 0.080 4.819 4.740 -0.001 0.000 0.291 324 N C 0.737 176.307 175.510 0.100 0.000 1.083 324 N CA -0.291 52.827 53.050 0.113 0.000 0.951 324 N CB 1.488 39.979 38.487 0.007 0.000 1.164 324 N HN 0.427 nan 8.380 nan 0.000 0.480 325 L N 5.296 126.587 121.223 0.114 0.000 2.043 325 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 325 L C 1.910 178.848 176.870 0.114 0.000 1.075 325 L CA 1.755 56.645 54.840 0.083 0.000 0.752 325 L CB -0.648 41.467 42.059 0.092 0.000 0.891 325 L HN 0.719 nan 8.230 nan 0.000 0.432 326 W N -0.208 121.039 121.300 -0.088 0.000 2.413 326 W HA -0.226 4.434 4.660 -0.001 0.000 0.315 326 W C 2.432 178.865 176.519 -0.144 0.000 1.186 326 W CA 1.886 59.170 57.345 -0.102 0.000 1.326 326 W CB -0.211 29.218 29.460 -0.051 0.000 1.153 326 W HN 0.402 nan 8.180 nan 0.000 0.489 327 T N -2.373 112.118 114.554 -0.105 0.000 2.857 327 T HA -0.198 4.151 4.350 -0.001 0.000 0.266 327 T C 1.173 175.661 174.700 -0.354 0.000 1.048 327 T CA 1.598 63.453 62.100 -0.408 0.000 1.139 327 T CB -0.700 67.534 68.868 -1.056 0.000 0.874 327 T HN 0.150 nan 8.240 nan 0.000 0.455 328 H N -0.713 118.209 119.070 -0.247 0.000 2.595 328 H HA 0.528 5.084 4.556 -0.000 0.000 0.265 328 H C 1.441 176.676 175.328 -0.154 0.000 0.953 328 H CA 0.390 56.347 56.048 -0.151 0.000 1.197 328 H CB 0.512 30.217 29.762 -0.094 0.000 1.438 328 H HN 0.256 nan 8.280 nan 0.000 0.531 329 L N -1.378 119.787 121.223 -0.095 0.000 2.691 329 L HA 0.230 4.570 4.340 -0.001 0.000 0.185 329 L C 1.666 178.306 176.870 -0.384 0.000 1.081 329 L CA 0.755 55.481 54.840 -0.190 0.000 0.865 329 L CB -0.323 41.655 42.059 -0.135 0.000 1.370 329 L HN 0.049 nan 8.230 nan 0.000 0.488 330 M N -0.337 118.991 119.600 -0.454 0.000 2.059 330 M HA -0.196 4.284 4.480 -0.001 0.000 0.259 330 M C 2.193 177.753 176.300 -1.235 0.000 1.072 330 M CA 2.265 57.039 55.300 -0.877 0.000 1.117 330 M CB -0.481 31.799 32.600 -0.533 0.000 1.320 330 M HN 0.228 nan 8.290 nan 0.000 0.408 331 I N -0.334 119.647 120.570 -0.981 0.000 2.163 331 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 331 I C -0.637 175.067 176.117 -0.688 0.000 1.085 331 I CA 1.549 62.244 61.300 -1.008 0.000 1.347 331 I CB -1.767 35.639 38.000 -0.989 0.000 1.044 331 I HN 0.150 nan 8.210 nan 0.000 0.408 332 P HA -0.169 nan 4.420 nan 0.000 0.215 332 P C 1.964 179.105 177.300 -0.265 0.000 1.153 332 P CA 1.468 64.396 63.100 -0.286 0.000 0.853 332 P CB 0.048 31.634 31.700 -0.190 0.000 0.788 333 L N -2.213 118.797 121.223 -0.355 0.000 1.994 333 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 333 L C 2.461 179.391 176.870 0.100 0.000 1.071 333 L CA 1.601 56.290 54.840 -0.251 0.000 0.745 333 L CB -0.886 40.884 42.059 -0.483 0.000 0.892 333 L HN -0.030 nan 8.230 nan 0.000 0.431 334 F N -0.052 119.849 119.950 -0.082 0.000 2.161 334 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 334 F C 2.786 178.537 175.800 -0.082 0.000 1.089 334 F CA 1.222 59.191 58.000 -0.052 0.000 1.282 334 F CB -0.623 38.300 39.000 -0.128 0.000 1.010 334 F HN 0.275 nan 8.300 nan 0.000 0.485 335 T N -3.257 111.275 114.554 -0.038 0.000 3.043 335 T HA 0.299 4.649 4.350 -0.001 0.000 0.263 335 T C 1.729 176.426 174.700 -0.005 0.000 1.094 335 T CA 0.823 62.891 62.100 -0.054 0.000 1.127 335 T CB 0.347 69.095 68.868 -0.200 0.000 0.905 335 T HN 0.471 nan 8.240 nan 0.000 0.490 336 G N 1.039 109.845 108.800 0.009 0.000 2.201 336 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.212 336 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.212 336 G C 0.837 175.729 174.900 -0.014 0.000 0.994 336 G CA 0.091 45.206 45.100 0.025 0.000 0.644 336 G HN 0.523 nan 8.290 nan 0.000 0.508 337 I N 0.925 121.464 120.570 -0.052 0.000 2.399 337 I HA -0.042 4.128 4.170 -0.001 0.000 0.254 337 I C 1.659 177.747 176.117 -0.049 0.000 1.146 337 I CA 2.047 63.317 61.300 -0.051 0.000 1.412 337 I CB -0.247 37.715 38.000 -0.063 0.000 1.076 337 I HN 0.630 nan 8.210 nan 0.000 0.432 338 M N -2.246 117.314 119.600 -0.066 0.000 2.575 338 M HA 0.608 5.088 4.480 -0.001 0.000 0.284 338 M C -0.784 175.467 176.300 -0.082 0.000 1.253 338 M CA -0.557 54.698 55.300 -0.075 0.000 0.861 338 M CB 2.620 35.157 32.600 -0.104 0.000 1.733 338 M HN -0.262 nan 8.290 nan 0.000 0.462 339 S N 1.382 117.035 115.700 -0.079 0.000 2.540 339 S HA 0.787 5.257 4.470 -0.001 0.000 0.275 339 S C -2.818 171.721 174.600 -0.102 0.000 1.123 339 S CA -0.900 57.255 58.200 -0.074 0.000 0.907 339 S CB 1.918 65.130 63.200 0.020 0.000 1.081 339 S HN 0.774 nan 8.310 nan 0.000 0.476 340 P HA 0.385 nan 4.420 nan 0.000 0.272 340 P C -2.245 175.031 177.300 -0.039 0.000 1.223 340 P CA -0.804 62.229 63.100 -0.112 0.000 0.784 340 P CB -0.513 31.100 31.700 -0.145 0.000 0.923 354 L N 5.805 127.041 121.223 0.020 0.000 2.473 354 L HA 0.330 4.670 4.340 -0.001 0.000 0.268 354 L C -2.078 174.824 176.870 0.053 0.000 1.215 354 L CA -1.475 53.376 54.840 0.018 0.000 0.823 354 L CB -0.072 41.984 42.059 -0.005 0.000 1.099 354 L HN 0.225 nan 8.230 nan 0.000 0.483 355 P HA 0.061 nan 4.420 nan 0.000 0.269 355 P C 0.514 177.841 177.300 0.045 0.000 1.215 355 P CA -0.150 62.979 63.100 0.049 0.000 0.780 355 P CB 0.619 32.329 31.700 0.016 0.000 0.898 356 T N 0.589 115.202 114.554 0.099 0.000 2.635 356 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 356 T C 1.533 176.174 174.700 -0.098 0.000 1.040 356 T CA 1.617 63.765 62.100 0.080 0.000 1.156 356 T CB -0.721 68.246 68.868 0.165 0.000 0.863 356 T HN 0.475 nan 8.240 nan 0.000 0.430 357 N N 0.975 119.622 118.700 -0.089 0.000 2.104 357 N HA -0.062 4.678 4.740 -0.001 0.000 0.190 357 N C 2.200 177.636 175.510 -0.122 0.000 1.024 357 N CA 1.190 54.161 53.050 -0.132 0.000 0.853 357 N CB -0.450 37.985 38.487 -0.088 0.000 1.008 357 N HN 0.308 nan 8.380 nan 0.000 0.424 358 S N 1.158 116.812 115.700 -0.076 0.000 2.370 358 S HA -0.074 4.396 4.470 -0.001 0.000 0.226 358 S C 1.966 176.526 174.600 -0.066 0.000 1.033 358 S CA 0.606 58.771 58.200 -0.057 0.000 1.011 358 S CB -0.207 62.974 63.200 -0.031 0.000 0.852 358 S HN 0.129 nan 8.310 nan 0.000 0.457 359 L N 1.620 122.785 121.223 -0.096 0.000 2.056 359 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 359 L C 2.036 178.781 176.870 -0.208 0.000 1.078 359 L CA 1.393 56.167 54.840 -0.108 0.000 0.749 359 L CB -0.796 41.155 42.059 -0.181 0.000 0.901 359 L HN 0.313 nan 8.230 nan 0.000 0.433 360 I N -0.494 119.850 120.570 -0.377 0.000 2.264 360 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 360 I C 2.026 178.034 176.117 -0.183 0.000 1.111 360 I CA 1.012 62.036 61.300 -0.460 0.000 1.382 360 I CB -0.416 37.267 38.000 -0.527 0.000 1.060 360 I HN 0.387 nan 8.210 nan 0.000 0.418 361 N N 0.549 119.179 118.700 -0.116 0.000 2.142 361 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 361 N C 1.758 177.271 175.510 0.006 0.000 1.023 361 N CA 1.043 54.061 53.050 -0.054 0.000 0.852 361 N CB -0.285 38.172 38.487 -0.051 0.000 0.998 361 N HN 0.317 nan 8.380 nan 0.000 0.424 362 E N 0.640 120.862 120.200 0.038 0.000 2.070 362 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 362 E C 1.913 178.591 176.600 0.131 0.000 1.004 362 E CA 0.975 57.422 56.400 0.078 0.000 0.805 362 E CB -0.477 29.284 29.700 0.101 0.000 0.744 362 E HN 0.432 nan 8.360 nan 0.000 0.451 363 Y N 1.497 121.754 120.300 -0.071 0.000 2.128 363 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 363 Y C 2.812 178.678 175.900 -0.058 0.000 1.154 363 Y CA 1.239 59.303 58.100 -0.060 0.000 1.149 363 Y CB -0.774 37.655 38.460 -0.053 0.000 0.976 363 Y HN -0.039 nan 8.280 nan 0.000 0.505 364 S N -0.223 115.537 115.700 0.100 0.000 2.353 364 S HA -0.261 4.208 4.470 -0.001 0.000 0.222 364 S C 1.918 176.523 174.600 0.008 0.000 1.035 364 S CA 1.621 59.837 58.200 0.027 0.000 1.025 364 S CB -0.468 62.728 63.200 -0.007 0.000 0.902 364 S HN 0.539 nan 8.310 nan 0.000 0.440 365 Q N 0.382 120.185 119.800 0.006 0.000 2.170 365 Q HA -0.029 4.310 4.340 -0.001 0.000 0.203 365 Q C 2.075 178.069 176.000 -0.011 0.000 0.976 365 Q CA 1.055 56.855 55.803 -0.005 0.000 0.858 365 Q CB -0.143 28.592 28.738 -0.005 0.000 0.907 365 Q HN 0.427 nan 8.270 nan 0.000 0.433 366 R N 0.219 120.709 120.500 -0.017 0.000 2.300 366 R HA 0.084 4.423 4.340 -0.001 0.000 0.199 366 R C 0.022 176.294 176.300 -0.047 0.000 0.920 366 R CA 0.102 56.180 56.100 -0.036 0.000 1.046 366 R CB 0.338 30.601 30.300 -0.062 0.000 0.984 366 R HN 0.049 nan 8.270 nan 0.000 0.493 367 K N 0.562 120.937 120.400 -0.042 0.000 3.167 367 K HA -0.163 4.157 4.320 -0.001 0.000 0.272 367 K C -0.724 175.820 176.600 -0.094 0.000 1.137 367 K CA 0.446 56.700 56.287 -0.055 0.000 0.800 367 K CB -1.681 30.785 32.500 -0.055 0.000 1.253 367 K HN 0.247 nan 8.250 nan 0.000 0.497 368 I N 1.298 121.797 120.570 -0.119 0.000 2.416 368 I HA 0.100 4.269 4.170 -0.001 0.000 0.288 368 I C 0.484 176.546 176.117 -0.091 0.000 1.051 368 I CA -0.107 61.077 61.300 -0.193 0.000 1.375 368 I CB 0.988 38.645 38.000 -0.572 0.000 1.407 368 I HN 0.061 nan 8.210 nan 0.000 0.516 369 K N 8.971 129.361 120.400 -0.018 0.000 2.507 369 K HA 0.453 4.772 4.320 -0.001 0.000 0.253 369 K C -2.632 174.097 176.600 0.214 0.000 0.969 369 K CA -1.687 54.635 56.287 0.059 0.000 0.908 369 K CB 1.677 34.179 32.500 0.003 0.000 1.127 369 K HN 0.228 nan 8.250 nan 0.000 0.437 370 P HA 0.203 nan 4.420 nan 0.000 0.288 370 P C -1.450 176.021 177.300 0.285 0.000 1.267 370 P CA -0.332 62.971 63.100 0.338 0.000 0.815 370 P CB 0.752 32.623 31.700 0.284 0.000 0.989 371 Y N 1.642 122.182 120.300 0.400 0.000 2.457 371 Y HA 0.590 5.139 4.550 -0.001 0.000 0.343 371 Y C 0.315 176.302 175.900 0.145 0.000 0.994 371 Y CA -0.995 57.208 58.100 0.172 0.000 1.031 371 Y CB 2.525 40.850 38.460 -0.225 0.000 1.246 371 Y HN 0.110 nan 8.280 nan 0.000 0.449 372 I N 4.774 125.505 120.570 0.270 0.000 2.500 372 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 372 I C -0.993 175.260 176.117 0.226 0.000 1.063 372 I CA -0.534 60.819 61.300 0.088 0.000 1.062 372 I CB 1.690 39.703 38.000 0.022 0.000 1.223 372 I HN 0.523 nan 8.210 nan 0.000 0.435 373 I N 6.494 127.108 120.570 0.073 0.000 2.312 373 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 373 I C -0.849 175.425 176.117 0.261 0.000 1.031 373 I CA -0.204 61.160 61.300 0.106 0.000 1.293 373 I CB 0.794 38.653 38.000 -0.234 0.000 1.403 373 I HN 0.386 nan 8.210 nan 0.000 0.484 374 F N 9.177 129.237 119.950 0.184 0.000 2.608 374 F HA 0.514 5.041 4.527 -0.001 0.000 0.309 374 F C -2.462 173.467 175.800 0.215 0.000 1.103 374 F CA -2.028 56.099 58.000 0.212 0.000 0.954 374 F CB 2.222 41.355 39.000 0.222 0.000 1.267 374 F HN 0.221 nan 8.300 nan 0.000 0.444 375 P HA 0.117 nan 4.420 nan 0.000 0.268 375 P C -0.481 176.840 177.300 0.035 0.000 1.204 375 P CA 0.047 62.932 63.100 -0.359 0.000 0.768 375 P CB 0.882 32.061 31.700 -0.870 0.000 0.842 376 T N -0.747 113.780 114.554 -0.045 0.000 2.847 376 T HA 0.177 4.527 4.350 -0.001 0.000 0.279 376 T C 1.254 176.037 174.700 0.138 0.000 0.984 376 T CA -0.511 61.606 62.100 0.029 0.000 0.988 376 T CB 0.847 69.568 68.868 -0.245 0.000 1.040 376 T HN 0.374 nan 8.240 nan 0.000 0.528 377 E N -0.155 120.212 120.200 0.279 0.000 2.077 377 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 377 E C 2.129 178.898 176.600 0.281 0.000 0.989 377 E CA 0.729 57.403 56.400 0.457 0.000 0.800 377 E CB -0.062 29.871 29.700 0.389 0.000 0.746 377 E HN 0.598 nan 8.360 nan 0.000 0.452 378 Q N 1.077 120.933 119.800 0.092 0.000 2.230 378 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 378 Q C 1.510 177.425 176.000 -0.143 0.000 0.963 378 Q CA 1.029 56.832 55.803 0.000 0.000 0.866 378 Q CB 0.140 28.863 28.738 -0.025 0.000 0.931 378 Q HN 0.398 nan 8.270 nan 0.000 0.452 379 E N -0.857 119.191 120.200 -0.254 0.000 2.265 379 E HA -0.140 4.210 4.350 -0.001 0.000 0.196 379 E C 1.483 177.733 176.600 -0.584 0.000 0.996 379 E CA 0.581 56.730 56.400 -0.419 0.000 0.832 379 E CB -0.076 29.320 29.700 -0.507 0.000 0.756 379 E HN 0.369 nan 8.360 nan 0.000 0.491 380 F N -0.273 119.394 119.950 -0.472 0.000 2.367 380 F HA -0.117 4.410 4.527 0.000 0.000 0.298 380 F C 2.186 177.460 175.800 -0.877 0.000 1.094 380 F CA 0.260 57.798 58.000 -0.770 0.000 1.409 380 F CB 0.047 38.332 39.000 -1.192 0.000 1.064 380 F HN -0.122 nan 8.300 nan 0.000 0.528 381 V N -0.433 119.154 119.914 -0.544 0.000 2.490 381 V HA -0.247 3.873 4.120 -0.001 0.000 0.250 381 V C 1.877 177.805 176.094 -0.277 0.000 1.061 381 V CA 2.176 64.218 62.300 -0.429 0.000 1.064 381 V CB -1.216 30.511 31.823 -0.160 0.000 0.670 381 V HN 0.477 nan 8.190 nan 0.000 0.461 382 T N -2.982 111.420 114.554 -0.253 0.000 3.264 382 T HA 0.276 4.625 4.350 -0.001 0.000 0.257 382 T C 0.336 174.911 174.700 -0.209 0.000 0.976 382 T CA -0.107 61.878 62.100 -0.191 0.000 0.908 382 T CB 0.044 68.817 68.868 -0.158 0.000 1.082 382 T HN 0.208 nan 8.240 nan 0.000 0.567 383 S N 2.535 118.094 115.700 -0.236 0.000 2.472 383 S HA 0.441 4.910 4.470 -0.001 0.000 0.303 383 S C -1.773 172.756 174.600 -0.119 0.000 1.099 383 S CA -1.278 56.800 58.200 -0.204 0.000 1.077 383 S CB 1.977 65.048 63.200 -0.215 0.000 1.031 383 S HN 0.042 nan 8.310 nan 0.000 0.487 384 P HA -0.046 nan 4.420 nan 0.000 0.216 384 P C 0.458 177.791 177.300 0.055 0.000 1.153 384 P CA 1.192 64.309 63.100 0.029 0.000 0.858 384 P CB 0.126 31.897 31.700 0.118 0.000 0.789 385 L N -2.497 118.765 121.223 0.065 0.000 2.791 385 L HA 0.143 4.483 4.340 -0.001 0.000 0.239 385 L C 0.707 177.579 176.870 0.004 0.000 1.203 385 L CA -0.285 54.564 54.840 0.015 0.000 1.002 385 L CB -0.348 41.682 42.059 -0.048 0.000 1.295 385 L HN -0.096 nan 8.230 nan 0.000 0.504 386 K N -0.199 120.167 120.400 -0.056 0.000 1.721 386 K HA -0.307 4.012 4.320 -0.001 0.000 0.121 386 K C 0.728 177.218 176.600 -0.184 0.000 1.152 386 K CA 2.178 58.349 56.287 -0.194 0.000 0.360 386 K CB -1.234 31.245 32.500 -0.034 0.000 0.626 386 K HN 0.314 nan 8.250 nan 0.000 0.878 387 W N 1.805 123.077 121.300 -0.046 0.000 3.292 387 W HA 0.090 4.751 4.660 0.001 0.000 0.263 387 W C 2.017 178.410 176.519 -0.209 0.000 1.318 387 W CA 0.634 57.806 57.345 -0.289 0.000 1.663 387 W CB -0.471 28.803 29.460 -0.310 0.000 1.114 387 W HN 0.342 nan 8.180 nan 0.000 0.706 388 S N 0.799 116.557 115.700 0.097 0.000 2.374 388 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 388 S C 1.995 176.718 174.600 0.205 0.000 1.037 388 S CA 2.277 60.535 58.200 0.097 0.000 1.024 388 S CB -0.364 62.851 63.200 0.026 0.000 0.861 388 S HN 0.340 nan 8.310 nan 0.000 0.456 389 S N 1.352 117.211 115.700 0.264 0.000 2.558 389 S HA 0.041 4.511 4.470 -0.001 0.000 0.217 389 S C 1.766 176.704 174.600 0.563 0.000 0.975 389 S CA 0.691 59.206 58.200 0.525 0.000 0.912 389 S CB -0.331 63.144 63.200 0.459 0.000 0.776 389 S HN 0.557 nan 8.310 nan 0.000 0.526 390 S N 1.661 117.373 115.700 0.019 0.000 2.419 390 S HA 0.011 4.480 4.470 -0.001 0.000 0.233 390 S C 1.998 176.651 174.600 0.089 0.000 1.016 390 S CA 0.948 58.932 58.200 -0.361 0.000 0.974 390 S CB -1.382 60.979 63.200 -1.398 0.000 0.786 390 S HN 0.630 nan 8.310 nan 0.000 0.492 391 G N 0.100 108.880 108.800 -0.033 0.000 2.479 391 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.220 391 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.220 391 G C 0.937 175.617 174.900 -0.368 0.000 1.115 391 G CA 0.391 45.321 45.100 -0.284 0.000 0.757 391 G HN 0.649 nan 8.290 nan 0.000 0.560 392 W N -0.347 120.992 121.300 0.066 0.000 3.316 392 W HA 0.433 5.093 4.660 0.001 0.000 0.327 392 W C -0.694 175.576 176.519 -0.414 0.000 1.232 392 W CA -0.646 56.656 57.345 -0.072 0.000 1.805 392 W CB -0.047 29.326 29.460 -0.144 0.000 1.090 392 W HN -0.003 nan 8.180 nan 0.000 0.654 393 F N 0.490 120.505 119.950 0.109 0.000 2.382 393 F HA 0.257 4.784 4.527 -0.001 0.000 0.361 393 F C -0.306 175.633 175.800 0.232 0.000 1.109 393 F CA -0.776 57.392 58.000 0.279 0.000 1.031 393 F CB 0.444 39.598 39.000 0.257 0.000 1.234 393 F HN -0.190 nan 8.300 nan 0.000 0.445 394 H N 3.782 123.258 119.070 0.677 0.000 2.587 394 H HA 0.470 5.025 4.556 -0.001 0.000 0.325 394 H C -1.268 174.383 175.328 0.537 0.000 1.012 394 H CA -0.734 55.628 56.048 0.524 0.000 1.213 394 H CB 1.364 31.315 29.762 0.315 0.000 1.431 394 H HN 0.428 nan 8.280 nan 0.000 0.492 395 F N 3.256 123.401 119.950 0.326 0.000 3.090 395 F HA 0.249 4.776 4.527 -0.000 0.000 0.381 395 F C -1.310 174.523 175.800 0.055 0.000 1.231 395 F CA -1.068 57.009 58.000 0.128 0.000 1.177 395 F CB 1.255 40.152 39.000 -0.172 0.000 1.598 395 F HN 0.447 nan 8.300 nan 0.000 0.589 396 Q N 6.396 126.285 119.800 0.148 0.000 2.503 396 Q HA 0.142 4.482 4.340 -0.001 0.000 0.227 396 Q C -0.241 175.652 176.000 -0.178 0.000 1.109 396 Q CA -0.140 55.572 55.803 -0.153 0.000 0.922 396 Q CB 0.329 29.045 28.738 -0.037 0.000 1.249 396 Q HN 0.837 nan 8.270 nan 0.000 0.530 397 Y N -1.244 118.825 120.300 -0.385 0.000 2.481 397 Y HA 0.296 4.846 4.550 0.000 0.000 0.247 397 Y C 1.063 176.846 175.900 -0.194 0.000 1.151 397 Y CA -0.296 57.628 58.100 -0.294 0.000 1.238 397 Y CB -0.030 38.067 38.460 -0.605 0.000 1.179 397 Y HN 0.276 nan 8.280 nan 0.000 0.524 398 L N 0.144 121.129 121.223 -0.396 0.000 2.131 398 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 398 L C 1.778 178.608 176.870 -0.067 0.000 1.092 398 L CA 1.171 55.880 54.840 -0.218 0.000 0.759 398 L CB -0.313 41.568 42.059 -0.297 0.000 0.903 398 L HN 0.282 nan 8.230 nan 0.000 0.435 399 Q N -0.095 119.668 119.800 -0.061 0.000 2.451 399 Q HA -0.025 4.315 4.340 -0.001 0.000 0.206 399 Q C 0.513 176.521 176.000 0.014 0.000 0.947 399 Q CA 0.640 56.427 55.803 -0.027 0.000 0.937 399 Q CB 0.127 28.840 28.738 -0.042 0.000 1.025 399 Q HN 0.113 nan 8.270 nan 0.000 0.511 400 K N 0.125 120.562 120.400 0.061 0.000 3.306 400 K HA 0.164 4.484 4.320 -0.001 0.000 0.169 400 K C 0.313 177.037 176.600 0.208 0.000 1.110 400 K CA -0.043 56.307 56.287 0.105 0.000 0.783 400 K CB 0.278 32.818 32.500 0.067 0.000 0.958 400 K HN -0.299 nan 8.250 nan 0.000 0.581 401 K N 0.096 120.611 120.400 0.191 0.000 2.160 401 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 401 K C 1.359 178.111 176.600 0.253 0.000 1.047 401 K CA 2.240 58.681 56.287 0.257 0.000 0.930 401 K CB -0.153 32.464 32.500 0.195 0.000 0.720 401 K HN 0.488 nan 8.250 nan 0.000 0.450 402 S N -0.863 114.953 115.700 0.193 0.000 2.383 402 S HA -0.243 4.227 4.470 -0.001 0.000 0.229 402 S C 2.091 176.818 174.600 0.212 0.000 1.030 402 S CA 1.159 59.457 58.200 0.163 0.000 1.002 402 S CB -0.934 62.340 63.200 0.125 0.000 0.829 402 S HN 0.488 nan 8.310 nan 0.000 0.467 403 Y N 1.086 121.464 120.300 0.130 0.000 2.128 403 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 403 Y C 2.466 178.494 175.900 0.213 0.000 1.154 403 Y CA 1.917 60.107 58.100 0.151 0.000 1.149 403 Y CB -0.635 37.925 38.460 0.167 0.000 0.976 403 Y HN 0.322 nan 8.280 nan 0.000 0.505 404 Y N 1.458 121.819 120.300 0.101 0.000 2.114 404 Y HA -0.215 4.334 4.550 -0.000 0.000 0.284 404 Y C 2.280 178.168 175.900 -0.019 0.000 1.143 404 Y CA 2.065 60.123 58.100 -0.071 0.000 1.135 404 Y CB -0.593 37.601 38.460 -0.443 0.000 0.980 404 Y HN 0.162 nan 8.280 nan 0.000 0.499 405 E N 0.305 120.421 120.200 -0.140 0.000 2.118 405 E HA -0.289 4.061 4.350 -0.001 0.000 0.195 405 E C 2.365 178.884 176.600 -0.136 0.000 0.992 405 E CA 1.618 57.896 56.400 -0.203 0.000 0.804 405 E CB -0.647 29.034 29.700 -0.032 0.000 0.741 405 E HN 0.650 nan 8.360 nan 0.000 0.458 406 M N 0.439 120.012 119.600 -0.045 0.000 2.065 406 M HA -0.194 4.286 4.480 -0.001 0.000 0.259 406 M C 2.205 178.525 176.300 0.034 0.000 1.069 406 M CA 1.503 56.814 55.300 0.018 0.000 1.110 406 M CB -0.106 32.550 32.600 0.094 0.000 1.328 406 M HN 0.061 nan 8.290 nan 0.000 0.405 407 L N -0.467 120.708 121.223 -0.079 0.000 2.056 407 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 407 L C 2.820 179.528 176.870 -0.270 0.000 1.078 407 L CA 1.437 56.160 54.840 -0.195 0.000 0.749 407 L CB -0.728 41.120 42.059 -0.353 0.000 0.901 407 L HN 0.397 nan 8.230 nan 0.000 0.433 408 R N 0.054 120.444 120.500 -0.184 0.000 2.073 408 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 408 R C 1.880 178.116 176.300 -0.107 0.000 1.120 408 R CA 1.631 57.670 56.100 -0.101 0.000 0.967 408 R CB 0.062 30.176 30.300 -0.309 0.000 0.862 408 R HN 0.416 nan 8.270 nan 0.000 0.436 409 N N 0.001 118.629 118.700 -0.121 0.000 2.436 409 N HA -0.016 4.724 4.740 -0.001 0.000 0.178 409 N C 1.354 176.800 175.510 -0.108 0.000 1.026 409 N CA 0.759 53.753 53.050 -0.093 0.000 0.880 409 N CB 0.079 38.517 38.487 -0.083 0.000 1.061 409 N HN 0.171 nan 8.380 nan 0.000 0.434 410 K N 0.173 120.501 120.400 -0.120 0.000 2.021 410 K HA 0.108 4.428 4.320 -0.001 0.000 0.205 410 K C 1.317 177.712 176.600 -0.341 0.000 1.047 410 K CA 1.013 57.160 56.287 -0.233 0.000 0.943 410 K CB -0.107 32.237 32.500 -0.261 0.000 0.725 410 K HN 0.025 nan 8.250 nan 0.000 0.439 411 F N 1.183 121.007 119.950 -0.211 0.000 2.743 411 F HA 0.122 4.649 4.527 -0.001 0.000 0.297 411 F C 0.058 175.743 175.800 -0.191 0.000 1.131 411 F CA 0.148 58.011 58.000 -0.228 0.000 1.426 411 F CB 0.016 38.856 39.000 -0.267 0.000 1.116 411 F HN -0.143 nan 8.300 nan 0.000 0.583 412 K N -0.014 120.353 120.400 -0.054 0.000 3.156 412 K HA -0.208 4.112 4.320 -0.001 0.000 0.266 412 K C 0.917 177.435 176.600 -0.136 0.000 0.966 412 K CA 0.292 56.514 56.287 -0.109 0.000 0.719 412 K CB -1.716 30.733 32.500 -0.085 0.000 1.333 412 K HN 0.274 nan 8.250 nan 0.000 0.468 413 V N 0.009 119.774 119.914 -0.248 0.000 3.129 413 V HA 0.008 4.128 4.120 -0.001 0.000 0.259 413 V C 0.446 176.400 176.094 -0.234 0.000 1.116 413 V CA 0.717 62.880 62.300 -0.229 0.000 1.127 413 V CB -0.071 31.524 31.823 -0.380 0.000 0.742 413 V HN 0.338 nan 8.190 nan 0.000 0.474 414 F N 0.028 119.844 119.950 -0.223 0.000 2.427 414 F HA 0.468 4.995 4.527 -0.001 0.000 0.352 414 F C -0.229 175.285 175.800 -0.477 0.000 1.100 414 F CA -0.281 57.432 58.000 -0.478 0.000 1.191 414 F CB 0.469 38.719 39.000 -1.250 0.000 1.128 414 F HN 0.010 nan 8.300 nan 0.000 0.533 415 Y N 1.911 122.298 120.300 0.146 0.000 2.499 415 Y HA 0.485 5.034 4.550 -0.001 0.000 0.347 415 Y C -0.187 175.952 175.900 0.398 0.000 0.987 415 Y CA -1.400 56.884 58.100 0.308 0.000 1.044 415 Y CB 2.052 40.662 38.460 0.250 0.000 1.245 415 Y HN 0.460 nan 8.280 nan 0.000 0.461 416 K N 0.038 120.719 120.400 0.468 0.000 2.349 416 K HA 0.588 4.907 4.320 -0.001 0.000 0.243 416 K C -0.954 175.743 176.600 0.161 0.000 1.058 416 K CA -1.270 55.181 56.287 0.272 0.000 0.871 416 K CB 1.122 33.699 32.500 0.129 0.000 1.337 416 K HN 0.342 nan 8.250 nan 0.000 0.469 417 Q N 1.113 120.951 119.800 0.063 0.000 2.394 417 Q HA 0.049 4.389 4.340 -0.001 0.000 0.248 417 Q C -0.747 175.278 176.000 0.042 0.000 0.992 417 Q CA 0.060 55.891 55.803 0.046 0.000 0.888 417 Q CB 0.581 29.307 28.738 -0.019 0.000 1.257 417 Q HN 0.601 nan 8.270 nan 0.000 0.462 418 D N 1.973 122.402 120.400 0.049 0.000 2.365 418 D HA 0.160 4.799 4.640 -0.001 0.000 0.237 418 D C -1.810 174.493 176.300 0.004 0.000 1.190 418 D CA -2.135 51.887 54.000 0.038 0.000 0.867 418 D CB 1.050 41.879 40.800 0.049 0.000 1.050 418 D HN 0.090 nan 8.370 nan 0.000 0.491 419 P HA -0.123 nan 4.420 nan 0.000 0.218 419 P C 0.750 178.037 177.300 -0.023 0.000 1.146 419 P CA 1.156 64.238 63.100 -0.030 0.000 0.813 419 P CB 0.272 31.952 31.700 -0.033 0.000 0.778 420 A N -1.965 120.849 122.820 -0.010 0.000 2.169 420 A HA 0.059 4.378 4.320 -0.001 0.000 0.212 420 A C 2.000 179.578 177.584 -0.009 0.000 1.153 420 A CA 0.737 52.768 52.037 -0.009 0.000 0.756 420 A CB -0.979 18.019 19.000 -0.002 0.000 0.813 420 A HN 0.161 nan 8.150 nan 0.000 0.471 421 M N 0.136 119.731 119.600 -0.008 0.000 2.461 421 M HA 0.145 4.625 4.480 -0.001 0.000 0.255 421 M C 0.531 176.821 176.300 -0.016 0.000 1.137 421 M CA 0.257 55.552 55.300 -0.009 0.000 1.086 421 M CB 0.398 32.997 32.600 -0.001 0.000 1.356 421 M HN 0.245 nan 8.290 nan 0.000 0.487 422 V N 0.696 120.595 119.914 -0.025 0.000 2.924 422 V HA 0.315 4.434 4.120 -0.001 0.000 0.305 422 V C 0.532 176.601 176.094 -0.042 0.000 1.073 422 V CA -0.599 61.678 62.300 -0.039 0.000 1.098 422 V CB 0.317 32.103 31.823 -0.062 0.000 1.000 422 V HN 0.449 nan 8.190 nan 0.000 0.484 423 T N 1.402 115.929 114.554 -0.046 0.000 2.813 423 T HA 0.239 4.589 4.350 -0.001 0.000 0.297 423 T C 0.956 175.625 174.700 -0.052 0.000 1.036 423 T CA 0.155 62.231 62.100 -0.040 0.000 1.044 423 T CB 0.897 69.744 68.868 -0.036 0.000 0.993 423 T HN 0.875 nan 8.240 nan 0.000 0.535 424 R N 0.638 121.118 120.500 -0.034 0.000 2.093 424 R HA -0.043 4.297 4.340 -0.001 0.000 0.224 424 R C 2.656 178.936 176.300 -0.033 0.000 1.101 424 R CA 1.087 57.168 56.100 -0.032 0.000 0.979 424 R CB -0.181 30.111 30.300 -0.013 0.000 0.877 424 R HN 0.880 nan 8.270 nan 0.000 0.441 425 R N -0.366 120.123 120.500 -0.018 0.000 2.148 425 R HA -0.076 4.264 4.340 -0.001 0.000 0.227 425 R C 1.532 177.782 176.300 -0.083 0.000 1.103 425 R CA 1.311 57.418 56.100 0.011 0.000 0.983 425 R CB -0.140 30.194 30.300 0.057 0.000 0.874 425 R HN 0.126 nan 8.270 nan 0.000 0.451 426 R N 0.026 120.411 120.500 -0.191 0.000 2.316 426 R HA 0.198 4.538 4.340 -0.001 0.000 0.201 426 R C 0.903 177.006 176.300 -0.329 0.000 0.888 426 R CA 0.355 56.200 56.100 -0.425 0.000 1.041 426 R CB 0.856 30.937 30.300 -0.365 0.000 1.115 426 R HN 0.387 nan 8.270 nan 0.000 0.559 427 G N 0.984 109.666 108.800 -0.196 0.000 2.594 427 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.297 427 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.297 427 G C 0.495 175.281 174.900 -0.189 0.000 1.273 427 G CA 0.797 45.796 45.100 -0.169 0.000 0.974 427 G HN 0.373 nan 8.290 nan 0.000 0.552 428 T N -1.945 112.481 114.554 -0.213 0.000 3.330 428 T HA 0.462 4.812 4.350 -0.001 0.000 0.249 428 T C 0.749 175.247 174.700 -0.335 0.000 0.980 428 T CA 0.903 62.856 62.100 -0.244 0.000 0.920 428 T CB -0.310 68.406 68.868 -0.254 0.000 1.065 428 T HN 0.732 nan 8.240 nan 0.000 0.588 429 T N 6.047 120.416 114.554 -0.309 0.000 2.829 429 T HA 0.216 4.566 4.350 -0.001 0.000 0.293 429 T C -2.024 172.513 174.700 -0.271 0.000 0.970 429 T CA -0.770 61.144 62.100 -0.309 0.000 1.168 429 T CB 0.586 69.280 68.868 -0.291 0.000 0.911 429 T HN 0.379 nan 8.240 nan 0.000 0.535 430 P HA 0.326 nan 4.420 nan 0.000 0.271 430 P C -1.042 176.283 177.300 0.042 0.000 1.233 430 P CA -0.563 62.317 63.100 -0.366 0.000 0.789 430 P CB 0.656 31.716 31.700 -1.067 0.000 0.951 431 A N 0.833 123.796 122.820 0.237 0.000 2.324 431 A HA 0.284 4.604 4.320 -0.001 0.000 0.330 431 A C 0.650 178.589 177.584 0.592 0.000 1.165 431 A CA -0.494 51.783 52.037 0.400 0.000 0.813 431 A CB 0.203 19.420 19.000 0.362 0.000 1.197 431 A HN 0.799 nan 8.150 nan 0.000 0.484 432 H N 1.864 121.147 119.070 0.356 0.000 2.529 432 H HA 0.148 4.704 4.556 -0.001 0.000 0.277 432 H C 0.449 175.891 175.328 0.189 0.000 1.004 432 H CA 0.722 56.884 56.048 0.189 0.000 1.167 432 H CB 0.230 30.003 29.762 0.019 0.000 1.445 432 H HN 0.730 nan 8.280 nan 0.000 0.554 433 S N 0.571 116.437 115.700 0.276 0.000 2.624 433 S HA 0.382 4.852 4.470 -0.001 0.000 0.263 433 S C -0.335 174.359 174.600 0.157 0.000 1.287 433 S CA -0.765 57.594 58.200 0.264 0.000 0.990 433 S CB 1.942 65.468 63.200 0.544 0.000 0.950 433 S HN 0.168 nan 8.310 nan 0.000 0.561 434 K N 0.520 120.911 120.400 -0.015 0.000 2.463 434 K HA 0.623 4.942 4.320 -0.001 0.000 0.255 434 K C -1.687 174.861 176.600 -0.087 0.000 0.942 434 K CA -0.024 56.251 56.287 -0.019 0.000 0.814 434 K CB 1.190 33.687 32.500 -0.006 0.000 1.122 434 K HN 0.577 nan 8.250 nan 0.000 0.425 435 F N 2.061 122.036 119.950 0.042 0.000 2.551 435 F HA 0.483 5.010 4.527 -0.001 0.000 0.316 435 F C -0.808 174.894 175.800 -0.163 0.000 1.089 435 F CA -0.679 57.401 58.000 0.133 0.000 0.915 435 F CB 1.518 40.647 39.000 0.216 0.000 1.186 435 F HN 0.341 nan 8.300 nan 0.000 0.456 436 Y N 3.940 124.477 120.300 0.395 0.000 2.346 436 Y HA 0.682 5.232 4.550 -0.001 0.000 0.332 436 Y C -0.177 175.958 175.900 0.392 0.000 0.985 436 Y CA -1.115 57.209 58.100 0.374 0.000 1.112 436 Y CB 1.918 40.700 38.460 0.538 0.000 1.170 436 Y HN 0.523 nan 8.280 nan 0.000 0.447 437 M N 1.530 121.252 119.600 0.204 0.000 2.569 437 M HA 0.693 5.172 4.480 -0.001 0.000 0.279 437 M C -2.074 173.934 176.300 -0.487 0.000 1.253 437 M CA -0.896 54.252 55.300 -0.254 0.000 0.867 437 M CB 3.167 35.686 32.600 -0.135 0.000 1.727 437 M HN 0.667 nan 8.290 nan 0.000 0.467 438 H N 0.395 118.823 119.070 -1.071 0.000 2.667 438 H HA 0.742 5.298 4.556 -0.001 0.000 0.353 438 H C -2.132 172.843 175.328 -0.589 0.000 1.072 438 H CA -0.847 54.597 56.048 -1.007 0.000 1.214 438 H CB 1.991 30.843 29.762 -1.517 0.000 1.600 438 H HN 1.023 nan 8.280 nan 0.000 0.527 439 C N 4.804 123.652 119.300 -0.753 0.000 2.563 439 C HA 0.932 5.392 4.460 -0.001 0.000 0.314 439 C C -0.809 173.827 174.990 -0.591 0.000 1.199 439 C CA 0.062 58.700 59.018 -0.632 0.000 1.564 439 C CB -0.104 27.319 27.740 -0.527 0.000 2.173 439 C HN 0.994 nan 8.230 nan 0.000 0.485 440 A N 3.913 126.464 122.820 -0.449 0.000 2.319 440 A HA 0.799 5.119 4.320 -0.001 0.000 0.310 440 A C -0.031 177.485 177.584 -0.114 0.000 1.152 440 A CA -0.170 51.734 52.037 -0.221 0.000 0.783 440 A CB 0.931 19.810 19.000 -0.202 0.000 1.184 440 A HN 1.169 nan 8.150 nan 0.000 0.474 441 T N 0.470 115.012 114.554 -0.020 0.000 2.918 441 T HA 0.801 5.151 4.350 -0.001 0.000 0.286 441 T C -0.134 174.555 174.700 -0.019 0.000 1.026 441 T CA -0.594 61.493 62.100 -0.022 0.000 1.031 441 T CB 1.128 70.019 68.868 0.038 0.000 1.046 441 T HN 0.945 nan 8.240 nan 0.000 0.479 451 Q N 1.633 121.381 119.800 -0.087 0.000 2.356 451 Q HA 0.345 4.684 4.340 -0.001 0.000 0.205 451 Q C 0.226 176.113 176.000 -0.189 0.000 0.901 451 Q CA 0.292 56.029 55.803 -0.111 0.000 0.938 451 Q CB 0.559 29.237 28.738 -0.100 0.000 1.081 451 Q HN 0.524 nan 8.270 nan 0.000 0.517 452 V N 2.122 121.857 119.914 -0.297 0.000 2.720 452 V HA -0.135 3.984 4.120 -0.001 0.000 0.307 452 V C 0.823 176.605 176.094 -0.520 0.000 1.071 452 V CA 1.082 63.001 62.300 -0.635 0.000 1.199 452 V CB -0.667 30.539 31.823 -1.027 0.000 0.900 452 V HN 0.484 nan 8.190 nan 0.000 0.494 453 F N 0.611 120.361 119.950 -0.333 0.000 2.411 453 F HA -0.254 4.273 4.527 -0.000 0.000 0.393 453 F C 1.515 177.166 175.800 -0.247 0.000 0.576 453 F CA 0.900 58.718 58.000 -0.304 0.000 1.609 453 F CB -1.274 37.545 39.000 -0.302 0.000 2.186 453 F HN 0.456 nan 8.300 nan 0.000 0.274 454 K N 0.705 121.051 120.400 -0.091 0.000 2.155 454 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 454 K C 0.297 176.841 176.600 -0.095 0.000 1.052 454 K CA 1.303 57.531 56.287 -0.098 0.000 0.948 454 K CB 0.066 32.506 32.500 -0.100 0.000 0.728 454 K HN 0.337 nan 8.250 nan 0.000 0.448 455 E N 0.237 120.369 120.200 -0.113 0.000 2.199 455 E HA 0.350 4.700 4.350 -0.001 0.000 0.265 455 E C -0.981 175.532 176.600 -0.144 0.000 0.882 455 E CA -0.429 55.909 56.400 -0.103 0.000 0.759 455 E CB 1.759 31.401 29.700 -0.097 0.000 1.148 455 E HN -0.023 nan 8.360 nan 0.000 0.412 456 L N 2.000 123.144 121.223 -0.132 0.000 2.341 456 L HA 0.343 4.682 4.340 -0.001 0.000 0.267 456 L C 1.162 177.914 176.870 -0.197 0.000 1.009 456 L CA -0.844 53.881 54.840 -0.192 0.000 0.819 456 L CB 1.660 43.626 42.059 -0.155 0.000 1.323 456 L HN 0.438 nan 8.230 nan 0.000 0.425 457 E N 1.266 121.281 120.200 -0.309 0.000 2.051 457 E HA -0.000 4.350 4.350 -0.001 0.000 0.189 457 E C -0.460 176.044 176.600 -0.161 0.000 0.979 457 E CA 1.108 57.373 56.400 -0.226 0.000 0.803 457 E CB 0.334 29.905 29.700 -0.216 0.000 0.761 457 E HN 0.586 nan 8.360 nan 0.000 0.451 458 W N -1.345 119.848 121.300 -0.179 0.000 3.146 458 W HA 0.535 5.195 4.660 -0.001 0.000 0.319 458 W C -1.217 175.366 176.519 0.107 0.000 1.258 458 W CA -1.144 56.142 57.345 -0.100 0.000 1.189 458 W CB 0.644 29.984 29.460 -0.200 0.000 1.412 458 W HN -0.110 nan 8.180 nan 0.000 0.567 459 C N 3.958 123.623 119.300 0.609 0.000 2.642 459 C HA 0.691 5.151 4.460 -0.001 0.000 0.344 459 C C -1.307 174.113 174.990 0.717 0.000 1.110 459 C CA -0.338 59.007 59.018 0.545 0.000 1.298 459 C CB 0.648 28.546 27.740 0.263 0.000 1.827 459 C HN 0.619 nan 8.230 nan 0.000 0.467 460 L N 6.529 128.212 121.223 0.767 0.000 2.313 460 L HA 0.655 4.995 4.340 -0.001 0.000 0.283 460 L C -1.227 175.948 176.870 0.507 0.000 1.013 460 L CA -0.159 55.030 54.840 0.581 0.000 0.816 460 L CB 1.256 43.581 42.059 0.444 0.000 1.236 460 L HN 0.748 nan 8.230 nan 0.000 0.419 461 Y N 4.616 125.047 120.300 0.219 0.000 2.331 461 Y HA 0.728 5.277 4.550 -0.000 0.000 0.338 461 Y C -0.408 175.431 175.900 -0.102 0.000 0.992 461 Y CA -0.141 57.917 58.100 -0.069 0.000 1.121 461 Y CB 1.399 39.928 38.460 0.116 0.000 1.184 461 Y HN 0.825 nan 8.280 nan 0.000 0.469 462 T N 2.084 116.230 114.554 -0.681 0.000 2.739 462 T HA 0.295 4.644 4.350 -0.001 0.000 0.303 462 T C 0.339 174.716 174.700 -0.538 0.000 1.389 462 T CA 0.025 61.764 62.100 -0.600 0.000 1.001 462 T CB 0.754 69.398 68.868 -0.373 0.000 1.436 462 T HN 0.614 nan 8.240 nan 0.000 0.500 463 S N 0.695 116.142 115.700 -0.422 0.000 2.501 463 S HA 0.385 4.855 4.470 -0.001 0.000 0.220 463 S C 1.094 175.644 174.600 -0.083 0.000 0.997 463 S CA 0.318 58.347 58.200 -0.284 0.000 0.919 463 S CB -0.305 62.708 63.200 -0.312 0.000 0.778 463 S HN 1.053 nan 8.310 nan 0.000 0.523 464 A N 2.895 125.594 122.820 -0.202 0.000 2.484 464 A HA 0.323 4.642 4.320 -0.001 0.000 0.268 464 A C 0.441 178.063 177.584 0.064 0.000 1.114 464 A CA -0.437 51.456 52.037 -0.240 0.000 0.780 464 A CB -0.164 18.334 19.000 -0.837 0.000 1.061 464 A HN 0.454 nan 8.150 nan 0.000 0.505 465 N N 0.758 119.488 118.700 0.049 0.000 2.381 465 N HA 0.133 4.873 4.740 -0.001 0.000 0.254 465 N C -0.237 175.491 175.510 0.363 0.000 1.264 465 N CA -0.402 52.748 53.050 0.166 0.000 0.942 465 N CB 0.771 39.288 38.487 0.050 0.000 1.190 465 N HN 0.584 nan 8.380 nan 0.000 0.495 466 L N 1.594 123.009 121.223 0.319 0.000 2.384 466 L HA 0.125 4.465 4.340 -0.001 0.000 0.258 466 L C -0.242 176.774 176.870 0.243 0.000 1.266 466 L CA 0.266 55.306 54.840 0.333 0.000 1.162 466 L CB -1.180 40.952 42.059 0.122 0.000 1.375 466 L HN 0.499 nan 8.230 nan 0.000 0.420 467 S N 0.857 116.742 115.700 0.309 0.000 2.579 467 S HA 0.273 4.742 4.470 -0.001 0.000 0.272 467 S C 0.419 175.151 174.600 0.221 0.000 1.141 467 S CA -0.559 57.756 58.200 0.192 0.000 0.843 467 S CB 1.398 64.659 63.200 0.101 0.000 1.122 467 S HN 0.505 nan 8.310 nan 0.000 0.468 468 Q N 0.824 120.704 119.800 0.133 0.000 2.167 468 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 468 Q C 1.836 177.886 176.000 0.083 0.000 0.970 468 Q CA 2.243 58.112 55.803 0.111 0.000 0.855 468 Q CB -0.591 28.178 28.738 0.052 0.000 0.911 468 Q HN 0.998 nan 8.270 nan 0.000 0.438 469 T N -2.412 112.169 114.554 0.044 0.000 2.867 469 T HA 0.024 4.373 4.350 -0.001 0.000 0.268 469 T C 1.756 176.435 174.700 -0.035 0.000 1.057 469 T CA 0.962 63.064 62.100 0.003 0.000 1.136 469 T CB -0.225 68.637 68.868 -0.011 0.000 0.874 469 T HN 0.315 nan 8.240 nan 0.000 0.466 470 A N 0.135 122.927 122.820 -0.046 0.000 1.903 470 A HA 0.255 4.575 4.320 -0.001 0.000 0.213 470 A C 1.929 179.357 177.584 -0.260 0.000 1.185 470 A CA 0.613 52.533 52.037 -0.195 0.000 0.628 470 A CB -0.872 17.972 19.000 -0.261 0.000 0.830 470 A HN 0.703 nan 8.150 nan 0.000 0.446 471 W N -1.044 120.217 121.300 -0.066 0.000 2.808 471 W HA 0.411 5.071 4.660 -0.001 0.000 0.266 471 W C 1.467 177.956 176.519 -0.049 0.000 1.247 471 W CA 0.924 58.228 57.345 -0.069 0.000 1.440 471 W CB 0.046 29.476 29.460 -0.052 0.000 1.040 471 W HN 0.643 nan 8.180 nan 0.000 0.606 472 G N 0.697 109.607 108.800 0.183 0.000 2.693 472 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.226 472 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.226 472 G C 0.104 175.065 174.900 0.100 0.000 1.354 472 G CA 0.077 45.236 45.100 0.099 0.000 0.873 472 G HN 0.307 nan 8.290 nan 0.000 0.562 473 T N -4.884 109.698 114.554 0.047 0.000 2.573 473 T HA 0.663 5.013 4.350 -0.001 0.000 0.259 473 T C 1.367 176.062 174.700 -0.009 0.000 0.886 473 T CA 0.796 62.902 62.100 0.011 0.000 1.110 473 T CB 1.068 69.930 68.868 -0.010 0.000 1.421 473 T HN 1.266 nan 8.240 nan 0.000 0.523 474 V N 1.656 121.542 119.914 -0.046 0.000 2.548 474 V HA -0.043 4.077 4.120 -0.001 0.000 0.249 474 V C 2.887 178.960 176.094 -0.035 0.000 1.055 474 V CA 2.242 64.505 62.300 -0.061 0.000 1.065 474 V CB -0.746 31.017 31.823 -0.100 0.000 0.681 474 V HN 1.004 nan 8.190 nan 0.000 0.462 475 S N -0.921 114.761 115.700 -0.029 0.000 2.499 475 S HA 0.193 4.663 4.470 -0.001 0.000 0.225 475 S C 1.015 175.606 174.600 -0.014 0.000 1.050 475 S CA -0.335 57.851 58.200 -0.022 0.000 0.928 475 S CB 0.172 63.358 63.200 -0.025 0.000 0.803 475 S HN 0.408 nan 8.310 nan 0.000 0.506 476 R N 2.040 122.535 120.500 -0.009 0.000 2.428 476 R HA 0.570 4.910 4.340 -0.001 0.000 0.294 476 R C -0.321 175.983 176.300 0.006 0.000 1.000 476 R CA -0.236 55.862 56.100 -0.003 0.000 0.960 476 R CB 0.696 30.995 30.300 -0.001 0.000 1.076 476 R HN 0.266 nan 8.270 nan 0.000 0.475 477 K N 2.728 123.128 120.400 0.001 0.000 2.090 477 K HA 0.364 4.683 4.320 -0.001 0.000 0.250 477 K C -2.165 174.433 176.600 -0.004 0.000 1.004 477 K CA -1.741 54.546 56.287 0.001 0.000 0.919 477 K CB 0.588 33.084 32.500 -0.008 0.000 1.045 477 K HN 0.338 nan 8.250 nan 0.000 0.471 478 P HA 0.111 nan 4.420 nan 0.000 0.270 478 P C -0.207 177.054 177.300 -0.064 0.000 1.223 478 P CA -0.048 63.028 63.100 -0.041 0.000 0.785 478 P CB 0.612 32.262 31.700 -0.084 0.000 0.923 479 R N 0.101 120.565 120.500 -0.060 0.000 2.307 479 R HA 0.188 4.527 4.340 -0.001 0.000 0.200 479 R C 0.105 176.357 176.300 -0.081 0.000 0.893 479 R CA 0.146 56.216 56.100 -0.050 0.000 1.042 479 R CB 0.054 30.354 30.300 0.000 0.000 1.059 479 R HN 0.487 nan 8.270 nan 0.000 0.530 480 N N -0.038 118.598 118.700 -0.106 0.000 2.485 480 N HA 0.184 4.924 4.740 -0.001 0.000 0.280 480 N C -1.085 174.331 175.510 -0.156 0.000 1.205 480 N CA -0.304 52.695 53.050 -0.085 0.000 0.959 480 N CB 0.566 38.996 38.487 -0.096 0.000 1.206 480 N HN -0.079 nan 8.380 nan 0.000 0.545 481 Y N 0.260 120.544 120.300 -0.026 0.000 2.328 481 Y HA 0.328 4.878 4.550 -0.001 0.000 0.337 481 Y C 0.424 176.284 175.900 -0.067 0.000 1.008 481 Y CA -0.068 58.028 58.100 -0.006 0.000 1.129 481 Y CB 1.081 39.514 38.460 -0.046 0.000 1.185 481 Y HN 0.191 nan 8.280 nan 0.000 0.476 482 E N 1.757 121.977 120.200 0.035 0.000 2.408 482 E HA 0.831 5.181 4.350 -0.001 0.000 0.275 482 E C -1.437 174.960 176.600 -0.337 0.000 0.935 482 E CA -1.122 55.170 56.400 -0.179 0.000 0.775 482 E CB 2.530 32.024 29.700 -0.342 0.000 1.277 482 E HN 0.558 nan 8.360 nan 0.000 0.455 483 A N 0.235 122.783 122.820 -0.454 0.000 2.547 483 A HA 0.857 5.176 4.320 -0.001 0.000 0.297 483 A C -0.576 176.632 177.584 -0.626 0.000 1.056 483 A CA -0.010 51.618 52.037 -0.681 0.000 0.688 483 A CB 2.135 20.763 19.000 -0.620 0.000 1.282 483 A HN 0.619 nan 8.150 nan 0.000 0.400 484 G N -1.041 107.290 108.800 -0.782 0.000 2.600 484 G HA2 0.694 4.654 3.960 -0.001 0.000 0.293 484 G HA3 0.694 4.654 3.960 -0.001 0.000 0.293 484 G C -1.773 172.820 174.900 -0.513 0.000 1.408 484 G CA 0.059 44.822 45.100 -0.562 0.000 0.782 484 G HN 1.882 nan 8.290 nan 0.000 0.482 485 V N 0.021 119.768 119.914 -0.279 0.000 2.588 485 V HA 0.786 4.905 4.120 -0.001 0.000 0.304 485 V C -1.261 174.891 176.094 0.098 0.000 1.042 485 V CA -0.877 61.317 62.300 -0.177 0.000 0.877 485 V CB 1.434 32.968 31.823 -0.481 0.000 0.996 485 V HN 0.923 nan 8.190 nan 0.000 0.425 486 L N 7.569 128.870 121.223 0.129 0.000 2.296 486 L HA 0.646 4.986 4.340 -0.001 0.000 0.286 486 L C -1.529 175.529 176.870 0.314 0.000 1.023 486 L CA -0.041 54.984 54.840 0.308 0.000 0.812 486 L CB 1.455 43.678 42.059 0.273 0.000 1.223 486 L HN 0.664 nan 8.230 nan 0.000 0.421 487 Y N 4.662 125.164 120.300 0.338 0.000 2.331 487 Y HA 0.480 5.030 4.550 -0.001 0.000 0.338 487 Y C -0.222 175.861 175.900 0.304 0.000 0.976 487 Y CA -0.287 57.989 58.100 0.294 0.000 1.137 487 Y CB 0.791 39.415 38.460 0.274 0.000 1.172 487 Y HN 0.538 nan 8.280 nan 0.000 0.478 488 H N 1.677 120.903 119.070 0.259 0.000 2.589 488 H HA 0.266 4.822 4.556 -0.001 0.000 0.351 488 H C 0.502 175.910 175.328 0.134 0.000 1.074 488 H CA -0.327 55.854 56.048 0.221 0.000 1.203 488 H CB 2.153 31.995 29.762 0.133 0.000 1.558 488 H HN 0.676 nan 8.280 nan 0.000 0.522 489 S N 3.408 119.205 115.700 0.161 0.000 2.380 489 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 489 S C 1.660 176.398 174.600 0.229 0.000 1.043 489 S CA 1.310 59.598 58.200 0.147 0.000 1.038 489 S CB 0.037 63.265 63.200 0.046 0.000 0.872 489 S HN 0.629 nan 8.310 nan 0.000 0.456 490 R N 0.371 121.115 120.500 0.407 0.000 2.328 490 R HA 0.196 4.536 4.340 -0.001 0.000 0.200 490 R C 1.608 177.965 176.300 0.095 0.000 0.983 490 R CA 0.207 56.419 56.100 0.186 0.000 1.062 490 R CB 0.059 30.433 30.300 0.123 0.000 0.956 490 R HN 0.236 nan 8.270 nan 0.000 0.479 491 R N -0.161 120.419 120.500 0.133 0.000 2.344 491 R HA 0.240 4.580 4.340 -0.001 0.000 0.209 491 R C 0.680 177.031 176.300 0.084 0.000 0.886 491 R CA 0.017 56.163 56.100 0.076 0.000 1.040 491 R CB 0.487 30.830 30.300 0.072 0.000 1.114 491 R HN 0.083 nan 8.270 nan 0.000 0.547 497 K N 0.921 121.334 120.400 0.022 0.000 2.422 497 K HA 0.370 4.690 4.320 -0.001 0.000 0.251 497 K C -0.697 175.888 176.600 -0.025 0.000 0.933 497 K CA -0.815 55.466 56.287 -0.009 0.000 0.798 497 K CB 2.648 35.139 32.500 -0.016 0.000 1.238 497 K HN -0.087 nan 8.250 nan 0.000 0.428 498 V N 2.783 122.656 119.914 -0.068 0.000 2.455 498 V HA 0.128 4.248 4.120 -0.001 0.000 0.273 498 V C 0.619 176.733 176.094 0.033 0.000 1.045 498 V CA -0.373 61.860 62.300 -0.112 0.000 0.976 498 V CB 0.638 32.429 31.823 -0.053 0.000 0.993 498 V HN 0.869 nan 8.190 nan 0.000 0.475 499 T N 2.124 116.849 114.554 0.285 0.000 2.889 499 T HA 0.541 4.891 4.350 -0.001 0.000 0.291 499 T C -0.356 174.337 174.700 -0.012 0.000 0.995 499 T CA -0.656 61.518 62.100 0.123 0.000 1.092 499 T CB 1.354 70.288 68.868 0.111 0.000 0.954 499 T HN 0.741 nan 8.240 nan 0.000 0.506 500 C N 3.967 123.194 119.300 -0.121 0.000 2.783 500 C HA 0.869 5.329 4.460 -0.001 0.000 0.312 500 C C -0.600 174.227 174.990 -0.272 0.000 1.182 500 C CA -0.748 58.120 59.018 -0.249 0.000 1.432 500 C CB 0.995 28.568 27.740 -0.279 0.000 1.933 500 C HN 1.357 nan 8.230 nan 0.000 0.473 501 R N 2.247 122.520 120.500 -0.378 0.000 2.855 501 R HA 0.785 5.125 4.340 -0.001 0.000 0.266 501 R C -1.077 174.919 176.300 -0.506 0.000 1.034 501 R CA -0.357 55.529 56.100 -0.357 0.000 0.944 501 R CB 1.512 31.637 30.300 -0.291 0.000 1.219 501 R HN 0.597 nan 8.270 nan 0.000 0.474 502 T N 0.359 114.674 114.554 -0.398 0.000 2.795 502 T HA 0.322 4.671 4.350 -0.001 0.000 0.282 502 T C 0.396 174.920 174.700 -0.294 0.000 0.980 502 T CA -0.730 61.122 62.100 -0.413 0.000 1.012 502 T CB 0.352 69.063 68.868 -0.262 0.000 0.936 502 T HN 0.492 nan 8.240 nan 0.000 0.457 503 F N 2.158 121.981 119.950 -0.211 0.000 2.333 503 F HA -0.049 4.478 4.527 -0.001 0.000 0.300 503 F C 2.873 178.614 175.800 -0.099 0.000 1.083 503 F CA 1.143 59.065 58.000 -0.130 0.000 1.395 503 F CB -0.145 38.792 39.000 -0.105 0.000 1.056 503 F HN 0.726 nan 8.300 nan 0.000 0.529 504 T N -2.005 112.586 114.554 0.062 0.000 3.077 504 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 504 T C 1.588 176.290 174.700 0.003 0.000 1.146 504 T CA 0.833 62.945 62.100 0.020 0.000 1.091 504 T CB -0.285 68.578 68.868 -0.009 0.000 0.892 504 T HN 0.306 nan 8.240 nan 0.000 0.533 505 R N 0.258 120.753 120.500 -0.009 0.000 2.437 505 R HA 0.266 4.605 4.340 -0.001 0.000 0.257 505 R C -0.177 176.120 176.300 -0.005 0.000 0.927 505 R CA -0.391 55.698 56.100 -0.018 0.000 1.078 505 R CB 0.320 30.594 30.300 -0.043 0.000 1.161 505 R HN 0.352 nan 8.270 nan 0.000 0.529 515 T N -2.911 111.558 114.554 -0.141 0.000 2.907 515 T HA 0.464 4.814 4.350 -0.001 0.000 0.290 515 T C 0.805 175.410 174.700 -0.159 0.000 1.066 515 T CA -0.512 61.481 62.100 -0.177 0.000 1.012 515 T CB 1.430 70.201 68.868 -0.162 0.000 1.184 515 T HN 0.275 nan 8.240 nan 0.000 0.522 516 H N -0.570 118.481 119.070 -0.030 0.000 2.357 516 H HA 0.285 4.841 4.556 -0.001 0.000 0.301 516 H C 0.653 175.910 175.328 -0.118 0.000 1.082 516 H CA 1.439 57.500 56.048 0.022 0.000 1.342 516 H CB 0.080 29.875 29.762 0.055 0.000 1.389 516 H HN 0.281 nan 8.280 nan 0.000 0.511 517 V N -0.156 119.631 119.914 -0.211 0.000 2.769 517 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 517 V C -0.490 175.191 176.094 -0.689 0.000 1.061 517 V CA -0.826 61.084 62.300 -0.649 0.000 0.931 517 V CB 1.908 33.293 31.823 -0.730 0.000 1.010 517 V HN 0.346 nan 8.190 nan 0.000 0.433 518 A N 3.044 125.278 122.820 -0.978 0.000 2.374 518 A HA 0.902 5.222 4.320 -0.001 0.000 0.305 518 A C -0.804 176.087 177.584 -1.155 0.000 1.053 518 A CA -0.575 50.817 52.037 -1.075 0.000 0.726 518 A CB 1.850 20.076 19.000 -1.291 0.000 1.229 518 A HN 1.451 nan 8.150 nan 0.000 0.431 519 V N 0.549 119.767 119.914 -1.161 0.000 2.715 519 V HA 0.747 4.867 4.120 -0.001 0.000 0.310 519 V C -2.118 173.615 176.094 -0.602 0.000 1.054 519 V CA -1.877 59.735 62.300 -1.146 0.000 0.928 519 V CB 1.811 32.423 31.823 -2.018 0.000 1.007 519 V HN 0.634 nan 8.190 nan 0.000 0.437 520 P HA 0.027 nan 4.420 nan 0.000 0.222 520 P C 0.539 177.825 177.300 -0.023 0.000 1.153 520 P CA 0.659 63.812 63.100 0.089 0.000 0.798 520 P CB -0.044 31.791 31.700 0.226 0.000 0.796 521 F N 1.162 121.085 119.950 -0.045 0.000 2.406 521 F HA 0.444 4.971 4.527 -0.000 0.000 0.327 521 F C 1.036 176.780 175.800 -0.094 0.000 1.153 521 F CA -1.228 56.731 58.000 -0.070 0.000 1.218 521 F CB -1.200 37.747 39.000 -0.089 0.000 1.215 521 F HN -0.260 nan 8.300 nan 0.000 0.570 522 T N 0.485 115.134 114.554 0.157 0.000 2.900 522 T HA 0.464 4.814 4.350 -0.001 0.000 0.307 522 T C -0.517 174.242 174.700 0.098 0.000 1.065 522 T CA -0.691 61.448 62.100 0.065 0.000 1.105 522 T CB 0.703 69.608 68.868 0.062 0.000 0.979 522 T HN 0.666 nan 8.240 nan 0.000 0.544 523 L N 3.689 124.922 121.223 0.018 0.000 2.406 523 L HA 0.433 4.773 4.340 -0.001 0.000 0.270 523 L C -2.082 174.803 176.870 0.026 0.000 0.982 523 L CA -2.308 52.550 54.840 0.030 0.000 0.843 523 L CB 2.411 44.439 42.059 -0.051 0.000 1.225 523 L HN 0.601 nan 8.230 nan 0.000 0.412 524 P HA 0.229 nan 4.420 nan 0.000 0.277 524 P C -0.674 176.715 177.300 0.149 0.000 1.271 524 P CA -0.342 62.830 63.100 0.119 0.000 0.795 524 P CB 1.553 33.323 31.700 0.117 0.000 1.101 525 V N -2.114 117.919 119.914 0.197 0.000 2.834 525 V HA 0.561 4.681 4.120 -0.001 0.000 0.313 525 V C 0.275 176.578 176.094 0.348 0.000 1.060 525 V CA -1.001 61.439 62.300 0.233 0.000 0.989 525 V CB 0.892 32.826 31.823 0.186 0.000 1.041 525 V HN 0.290 nan 8.190 nan 0.000 0.459 526 I N 3.441 124.209 120.570 0.331 0.000 2.412 526 I HA 0.455 4.624 4.170 -0.001 0.000 0.296 526 I C -2.271 174.013 176.117 0.279 0.000 0.987 526 I CA -2.260 59.217 61.300 0.295 0.000 1.180 526 I CB 2.402 40.496 38.000 0.158 0.000 1.340 526 I HN 0.515 nan 8.210 nan 0.000 0.455 527 P HA -0.017 nan 4.420 nan 0.000 0.271 527 P C -1.013 176.282 177.300 -0.008 0.000 1.218 527 P CA -0.074 62.810 63.100 -0.359 0.000 0.780 527 P CB 0.421 31.919 31.700 -0.336 0.000 0.901 528 Y N 0.965 121.146 120.300 -0.198 0.000 2.712 528 Y HA -0.039 4.510 4.550 -0.001 0.000 0.333 528 Y C 1.454 177.331 175.900 -0.038 0.000 1.225 528 Y CA 0.310 58.386 58.100 -0.040 0.000 1.499 528 Y CB -0.350 38.137 38.460 0.046 0.000 1.288 528 Y HN 0.351 nan 8.280 nan 0.000 0.575 529 D N 4.373 124.818 120.400 0.074 0.000 2.352 529 D HA 0.032 4.672 4.640 -0.001 0.000 0.245 529 D C 0.780 177.118 176.300 0.065 0.000 1.224 529 D CA 0.113 54.137 54.000 0.041 0.000 0.879 529 D CB 0.467 41.269 40.800 0.004 0.000 1.057 529 D HN 0.641 nan 8.370 nan 0.000 0.491 530 L N 3.045 124.307 121.223 0.065 0.000 2.551 530 L HA -0.135 4.205 4.340 -0.001 0.000 0.230 530 L C 2.113 179.013 176.870 0.050 0.000 1.163 530 L CA 0.743 55.622 54.840 0.065 0.000 0.826 530 L CB -0.266 41.813 42.059 0.033 0.000 0.943 530 L HN 0.413 nan 8.230 nan 0.000 0.452 531 A N -0.666 122.177 122.820 0.038 0.000 2.081 531 A HA -0.028 4.292 4.320 -0.001 0.000 0.214 531 A C 1.878 179.484 177.584 0.037 0.000 1.158 531 A CA 0.843 52.899 52.037 0.032 0.000 0.724 531 A CB 0.132 19.145 19.000 0.022 0.000 0.826 531 A HN 0.463 nan 8.150 nan 0.000 0.463 532 E N -1.119 119.103 120.200 0.036 0.000 2.640 532 E HA 0.033 4.382 4.350 -0.001 0.000 0.197 532 E C -0.926 175.691 176.600 0.028 0.000 0.925 532 E CA -0.354 56.066 56.400 0.034 0.000 1.604 532 E CB 0.361 30.072 29.700 0.018 0.000 1.769 532 E HN 0.335 nan 8.360 nan 0.000 0.965 533 D N 2.055 122.451 120.400 -0.007 0.000 2.424 533 D HA 0.227 4.867 4.640 -0.001 0.000 0.244 533 D C -0.231 176.103 176.300 0.056 0.000 1.134 533 D CA 0.839 54.772 54.000 -0.111 0.000 0.881 533 D CB 1.182 41.742 40.800 -0.399 0.000 1.191 533 D HN -0.073 nan 8.370 nan 0.000 0.445 534 E N 0.304 120.546 120.200 0.071 0.000 2.314 534 E HA 0.304 4.654 4.350 -0.001 0.000 0.272 534 E C -1.229 175.584 176.600 0.355 0.000 0.884 534 E CA -0.599 55.980 56.400 0.299 0.000 0.753 534 E CB 1.326 31.173 29.700 0.246 0.000 1.213 534 E HN 0.342 nan 8.360 nan 0.000 0.432 535 C N 3.417 122.999 119.300 0.470 0.000 2.653 535 C HA 0.198 4.658 4.460 -0.001 0.000 0.421 535 C C 0.434 175.760 174.990 0.560 0.000 1.334 535 C CA -0.458 58.885 59.018 0.543 0.000 1.885 535 C CB -1.054 26.910 27.740 0.374 0.000 2.645 535 C HN 0.677 nan 8.230 nan 0.000 0.601 536 F N 3.503 123.797 119.950 0.573 0.000 2.578 536 F HA 0.281 4.808 4.527 0.000 0.000 0.381 536 F C 0.436 176.511 175.800 0.458 0.000 1.069 536 F CA -0.228 58.066 58.000 0.490 0.000 1.231 536 F CB 0.195 39.542 39.000 0.579 0.000 1.086 536 F HN 0.633 nan 8.300 nan 0.000 0.564 537 C N 9.816 128.706 119.300 -0.682 0.000 2.294 537 C HA 0.392 4.852 4.460 -0.001 0.000 0.319 537 C C 0.060 174.458 174.990 -0.985 0.000 1.164 537 C CA -1.171 57.419 59.018 -0.713 0.000 1.497 537 C CB -0.961 26.309 27.740 -0.784 0.000 2.061 537 C HN 0.923 nan 8.230 nan 0.000 0.438 538 L N 0.000 120.745 121.223 -0.796 0.000 2.949 538 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 538 L CA 0.000 54.590 54.840 -0.416 0.000 0.813 538 L CB 0.000 42.063 42.059 0.007 0.000 0.961 538 L HN 0.000 nan 8.230 nan 0.000 0.502