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_B DATA FIRST_RESID 79 DATA SEQUENCE GAVFKLMKSD FYERXXXXXX XXXMITLKDI 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 SXXXXXXXXX XXXXILPTNS LINEYSQRKI KPYIIFPTEQ DATA SEQUENCE EFVTSPLKWS SSGWFHFQYL QKKSYYEMLR NKFKVFYKQD PAMVTRRRGT DATA SEQUENCE TPAHSKFYMH CATXXXXXXX ASQVFKELEW CLYTSANLSQ TAWGTVSRKP DATA SEQUENCE RNYEAGVLYH SRRLANTRKV TCRTFTRDXX XXXXXPTHVA VPFTLPVIPY DATA SEQUENCE DLAEDECFCL AR 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 3.954 3.960 -0.011 0.000 0.244 79 G C 0.000 174.809 174.900 -0.152 0.000 0.946 79 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 80 A N -1.090 121.655 122.820 -0.125 0.000 2.462 80 A HA 0.672 4.985 4.320 -0.011 0.000 0.243 80 A C 0.149 177.645 177.584 -0.145 0.000 1.076 80 A CA 0.236 52.113 52.037 -0.267 0.000 0.773 80 A CB 0.982 19.966 19.000 -0.026 0.000 1.010 80 A HN 2.106 nan 8.150 nan 0.000 0.493 81 V N 2.803 122.512 119.914 -0.341 0.000 3.012 81 V HA 0.678 4.791 4.120 -0.011 0.000 0.307 81 V C -1.625 174.375 176.094 -0.156 0.000 1.166 81 V CA -0.804 61.431 62.300 -0.108 0.000 0.974 81 V CB 1.812 33.593 31.823 -0.069 0.000 1.040 81 V HN 0.752 nan 8.190 nan 0.000 0.428 82 F N 4.730 124.711 119.950 0.051 0.000 2.404 82 F HA 0.683 5.203 4.527 -0.012 0.000 0.339 82 F C 0.538 176.512 175.800 0.291 0.000 1.105 82 F CA -0.149 57.947 58.000 0.160 0.000 1.087 82 F CB 1.581 40.671 39.000 0.151 0.000 1.143 82 F HN 0.317 nan 8.300 nan 0.000 0.491 83 K N 2.651 123.291 120.400 0.400 0.000 2.435 83 K HA 0.558 4.871 4.320 -0.011 0.000 0.251 83 K C -1.679 174.878 176.600 -0.072 0.000 0.954 83 K CA -1.206 55.210 56.287 0.215 0.000 0.820 83 K CB 2.684 35.235 32.500 0.085 0.000 1.292 83 K HN 0.357 nan 8.250 nan 0.000 0.436 84 L N 2.800 123.686 121.223 -0.562 0.000 2.276 84 L HA 0.317 4.650 4.340 -0.011 0.000 0.286 84 L C -0.472 176.259 176.870 -0.231 0.000 1.061 84 L CA -0.129 54.326 54.840 -0.641 0.000 0.807 84 L CB 0.919 42.329 42.059 -1.081 0.000 1.177 84 L HN 0.583 nan 8.230 nan 0.000 0.429 85 M N 4.769 124.314 119.600 -0.092 0.000 2.246 85 M HA 0.079 4.553 4.480 -0.011 0.000 0.350 85 M C 0.173 176.477 176.300 0.007 0.000 1.406 85 M CA 0.351 55.646 55.300 -0.007 0.000 1.089 85 M CB 0.230 32.861 32.600 0.052 0.000 1.782 85 M HN 0.587 nan 8.290 nan 0.000 0.457 86 K N 1.882 122.288 120.400 0.011 0.000 2.295 86 K HA 0.178 4.492 4.320 -0.011 0.000 0.270 86 K C -0.349 176.285 176.600 0.057 0.000 1.011 86 K CA -0.047 56.258 56.287 0.030 0.000 0.953 86 K CB 0.727 33.234 32.500 0.012 0.000 0.956 86 K HN 0.664 nan 8.250 nan 0.000 0.477 87 S N 2.069 117.809 115.700 0.067 0.000 2.526 87 S HA 0.185 4.648 4.470 -0.011 0.000 0.293 87 S C 0.002 174.570 174.600 -0.052 0.000 1.092 87 S CA -0.830 57.377 58.200 0.011 0.000 0.980 87 S CB 1.362 64.525 63.200 -0.062 0.000 1.048 87 S HN 0.679 nan 8.310 nan 0.000 0.483 88 D N 2.820 123.158 120.400 -0.103 0.000 2.263 88 D HA -0.014 4.619 4.640 -0.011 0.000 0.208 88 D C 0.918 176.981 176.300 -0.394 0.000 0.971 88 D CA 1.330 55.179 54.000 -0.250 0.000 0.867 88 D CB -0.066 40.517 40.800 -0.362 0.000 0.929 88 D HN 0.607 nan 8.370 nan 0.000 0.492 89 F N -1.063 118.719 119.950 -0.280 0.000 2.274 89 F HA 0.073 4.593 4.527 -0.011 0.000 0.288 89 F C 2.144 177.846 175.800 -0.162 0.000 1.069 89 F CA 0.340 58.166 58.000 -0.289 0.000 1.343 89 F CB -0.714 38.002 39.000 -0.472 0.000 1.089 89 F HN -0.019 nan 8.300 nan 0.000 0.517 90 Y N -0.115 120.306 120.300 0.202 0.000 2.314 90 Y HA -0.042 4.501 4.550 -0.011 0.000 0.293 90 Y C 0.562 176.493 175.900 0.053 0.000 1.129 90 Y CA 0.267 58.428 58.100 0.101 0.000 1.201 90 Y CB -0.191 38.312 38.460 0.072 0.000 0.999 90 Y HN -0.107 nan 8.280 nan 0.000 0.541 91 E N 0.714 121.000 120.200 0.143 0.000 2.884 91 E HA 0.199 4.543 4.350 -0.011 0.000 0.221 91 E C -0.362 176.251 176.600 0.022 0.000 1.137 91 E CA -0.223 56.221 56.400 0.074 0.000 1.160 91 E CB 0.177 29.910 29.700 0.054 0.000 1.385 91 E HN 0.199 nan 8.360 nan 0.000 0.442 103 I N 0.457 121.003 120.570 -0.040 0.000 3.006 103 I HA 0.791 4.954 4.170 -0.011 0.000 0.306 103 I C -1.212 174.888 176.117 -0.029 0.000 1.250 103 I CA -0.128 61.155 61.300 -0.029 0.000 0.996 103 I CB 2.651 40.642 38.000 -0.014 0.000 1.261 103 I HN 0.882 nan 8.210 nan 0.000 0.442 104 T N 2.556 117.082 114.554 -0.047 0.000 2.901 104 T HA 0.445 4.789 4.350 -0.011 0.000 0.293 104 T C 0.764 175.408 174.700 -0.094 0.000 1.084 104 T CA -0.828 61.251 62.100 -0.035 0.000 1.008 104 T CB 1.554 70.407 68.868 -0.024 0.000 1.170 104 T HN 0.537 nan 8.240 nan 0.000 0.509 105 L N 0.510 121.700 121.223 -0.055 0.000 2.275 105 L HA 0.044 4.377 4.340 -0.011 0.000 0.215 105 L C 2.822 179.580 176.870 -0.186 0.000 1.119 105 L CA 1.170 55.935 54.840 -0.124 0.000 0.790 105 L CB -0.394 41.709 42.059 0.074 0.000 0.919 105 L HN 0.806 nan 8.230 nan 0.000 0.443 106 K N 0.186 120.517 120.400 -0.114 0.000 2.103 106 K HA -0.172 4.142 4.320 -0.011 0.000 0.204 106 K C 1.492 178.015 176.600 -0.129 0.000 1.052 106 K CA 1.344 57.569 56.287 -0.104 0.000 0.945 106 K CB 0.111 32.576 32.500 -0.058 0.000 0.722 106 K HN 0.211 nan 8.250 nan 0.000 0.443 107 D N 0.871 121.188 120.400 -0.138 0.000 2.144 107 D HA -0.143 4.491 4.640 -0.011 0.000 0.199 107 D C 1.876 178.051 176.300 -0.208 0.000 0.984 107 D CA 1.109 55.033 54.000 -0.126 0.000 0.834 107 D CB -0.016 40.724 40.800 -0.101 0.000 0.955 107 D HN 0.323 nan 8.370 nan 0.000 0.465 108 I N -0.784 119.533 120.570 -0.421 0.000 2.277 108 I HA -0.149 4.015 4.170 -0.011 0.000 0.243 108 I C 1.600 177.300 176.117 -0.696 0.000 1.094 108 I CA 0.846 61.694 61.300 -0.753 0.000 1.393 108 I CB -0.086 37.117 38.000 -1.327 0.000 1.078 108 I HN -0.107 nan 8.210 nan 0.000 0.417 109 F N -0.306 119.380 119.950 -0.440 0.000 2.721 109 F HA 0.251 4.771 4.527 -0.012 0.000 0.301 109 F C 2.155 177.717 175.800 -0.396 0.000 1.096 109 F CA -0.009 57.598 58.000 -0.654 0.000 1.308 109 F CB 0.091 38.218 39.000 -1.454 0.000 1.086 109 F HN -0.045 nan 8.300 nan 0.000 0.587 110 G N -0.460 108.299 108.800 -0.068 0.000 3.042 110 G HA2 -0.053 3.901 3.960 -0.011 0.000 0.212 110 G HA3 -0.053 3.901 3.960 -0.011 0.000 0.212 110 G C 0.663 175.625 174.900 0.104 0.000 1.166 110 G CA 0.077 45.205 45.100 0.046 0.000 0.767 110 G HN 0.132 nan 8.290 nan 0.000 0.546 111 T N 1.010 115.601 114.554 0.062 0.000 2.928 111 T HA 0.077 4.421 4.350 -0.011 0.000 0.305 111 T C 1.864 176.543 174.700 -0.035 0.000 1.035 111 T CA 0.636 62.773 62.100 0.060 0.000 1.145 111 T CB 0.769 69.724 68.868 0.145 0.000 0.963 111 T HN 0.618 nan 8.240 nan 0.000 0.545 112 E N 2.690 122.805 120.200 -0.140 0.000 2.118 112 E HA -0.165 4.178 4.350 -0.011 0.000 0.195 112 E C 1.513 177.962 176.600 -0.250 0.000 0.992 112 E CA 1.721 57.860 56.400 -0.434 0.000 0.804 112 E CB -0.608 28.956 29.700 -0.226 0.000 0.741 112 E HN 0.752 nan 8.360 nan 0.000 0.458 113 T N -0.741 113.796 114.554 -0.028 0.000 3.219 113 T HA 0.173 4.516 4.350 -0.011 0.000 0.249 113 T C 0.427 175.233 174.700 0.177 0.000 1.099 113 T CA -0.479 61.671 62.100 0.084 0.000 0.988 113 T CB -0.115 68.834 68.868 0.136 0.000 0.999 113 T HN 0.038 nan 8.240 nan 0.000 0.550 114 L N 1.883 123.161 121.223 0.093 0.000 2.410 114 L HA 0.408 4.742 4.340 -0.011 0.000 0.273 114 L C 1.073 177.933 176.870 -0.017 0.000 1.144 114 L CA 0.184 54.990 54.840 -0.056 0.000 0.863 114 L CB 0.838 42.889 42.059 -0.012 0.000 1.140 114 L HN 0.072 nan 8.230 nan 0.000 0.463 115 K N 4.023 124.396 120.400 -0.045 0.000 2.262 115 K HA 0.216 4.530 4.320 -0.011 0.000 0.200 115 K C 0.327 176.946 176.600 0.032 0.000 1.058 115 K CA 0.047 56.344 56.287 0.017 0.000 0.974 115 K CB 0.435 32.960 32.500 0.041 0.000 0.910 115 K HN 0.682 nan 8.250 nan 0.000 0.484 116 R N 0.104 120.641 120.500 0.063 0.000 2.604 116 R HA 0.281 4.615 4.340 -0.011 0.000 0.270 116 R C -1.797 174.627 176.300 0.207 0.000 1.052 116 R CA -0.459 55.704 56.100 0.106 0.000 0.902 116 R CB 2.215 32.552 30.300 0.061 0.000 1.233 116 R HN -0.042 nan 8.270 nan 0.000 0.455 117 S N 3.867 119.688 115.700 0.202 0.000 2.532 117 S HA 0.554 5.017 4.470 -0.011 0.000 0.299 117 S C -0.622 174.114 174.600 0.225 0.000 1.105 117 S CA -0.621 57.752 58.200 0.288 0.000 1.018 117 S CB 1.196 64.649 63.200 0.422 0.000 1.021 117 S HN 0.429 nan 8.310 nan 0.000 0.483 118 I N 4.127 124.882 120.570 0.309 0.000 2.362 118 I HA 0.423 4.587 4.170 -0.011 0.000 0.289 118 I C -0.834 175.488 176.117 0.342 0.000 0.994 118 I CA -0.513 60.938 61.300 0.251 0.000 1.158 118 I CB 1.015 39.220 38.000 0.342 0.000 1.315 118 I HN 0.315 nan 8.210 nan 0.000 0.451 119 L N 6.046 127.389 121.223 0.200 0.000 2.334 119 L HA 0.633 4.967 4.340 -0.011 0.000 0.273 119 L C -1.172 175.877 176.870 0.298 0.000 1.013 119 L CA -0.689 54.396 54.840 0.408 0.000 0.816 119 L CB 1.689 43.977 42.059 0.382 0.000 1.278 119 L HN 0.352 nan 8.230 nan 0.000 0.431 120 F N 0.500 120.799 119.950 0.581 0.000 2.561 120 F HA 0.697 5.216 4.527 -0.014 0.000 0.313 120 F C 0.153 176.255 175.800 0.503 0.000 1.126 120 F CA -0.449 57.906 58.000 0.591 0.000 0.918 120 F CB 2.265 41.575 39.000 0.516 0.000 1.199 120 F HN 0.430 nan 8.300 nan 0.000 0.444 121 S N 1.569 117.642 115.700 0.622 0.000 2.636 121 S HA 0.404 4.868 4.470 -0.011 0.000 0.266 121 S C -0.669 174.170 174.600 0.397 0.000 1.147 121 S CA -0.391 57.924 58.200 0.191 0.000 0.815 121 S CB 0.774 63.734 63.200 -0.401 0.000 1.119 121 S HN 0.490 nan 8.310 nan 0.000 0.470 122 F N 1.808 121.797 119.950 0.065 0.000 2.656 122 F HA 0.519 5.041 4.527 -0.008 0.000 0.291 122 F C 0.478 176.380 175.800 0.170 0.000 1.122 122 F CA 0.663 58.779 58.000 0.194 0.000 1.427 122 F CB 0.284 39.387 39.000 0.172 0.000 1.125 122 F HN 0.592 nan 8.300 nan 0.000 0.583 123 Q N -0.132 119.655 119.800 -0.021 0.000 2.309 123 Q HA 0.284 4.617 4.340 -0.011 0.000 0.273 123 Q C -2.004 173.994 176.000 -0.004 0.000 1.040 123 Q CA -0.658 55.121 55.803 -0.040 0.000 0.834 123 Q CB 2.497 31.197 28.738 -0.063 0.000 1.345 123 Q HN 0.079 nan 8.270 nan 0.000 0.414 124 Y N 0.512 120.906 120.300 0.157 0.000 2.338 124 Y HA 0.234 4.776 4.550 -0.013 0.000 0.333 124 Y C -0.190 175.813 175.900 0.171 0.000 0.968 124 Y CA -0.656 57.578 58.100 0.223 0.000 1.123 124 Y CB 1.950 40.515 38.460 0.175 0.000 1.165 124 Y HN 0.573 nan 8.280 nan 0.000 0.452 125 E N 4.890 125.313 120.200 0.372 0.000 2.079 125 E HA 0.227 4.571 4.350 -0.011 0.000 0.252 125 E C 0.370 177.147 176.600 0.295 0.000 0.992 125 E CA -0.022 56.550 56.400 0.286 0.000 0.829 125 E CB 0.375 30.238 29.700 0.272 0.000 1.158 125 E HN 0.897 nan 8.360 nan 0.000 0.435 126 L N 2.933 124.274 121.223 0.196 0.000 2.021 126 L HA -0.289 4.045 4.340 -0.011 0.000 0.215 126 L C 1.995 178.917 176.870 0.087 0.000 1.074 126 L CA 1.899 56.805 54.840 0.110 0.000 0.760 126 L CB -0.451 41.625 42.059 0.030 0.000 0.889 126 L HN 0.620 nan 8.230 nan 0.000 0.433 127 D N -0.727 119.737 120.400 0.107 0.000 2.178 127 D HA -0.265 4.369 4.640 -0.011 0.000 0.202 127 D C 2.037 178.414 176.300 0.130 0.000 0.974 127 D CA 1.005 55.058 54.000 0.089 0.000 0.841 127 D CB -0.704 40.146 40.800 0.084 0.000 0.953 127 D HN 0.344 nan 8.370 nan 0.000 0.478 128 F N 1.138 121.129 119.950 0.069 0.000 2.113 128 F HA -0.029 4.491 4.527 -0.012 0.000 0.297 128 F C 2.065 177.923 175.800 0.096 0.000 1.103 128 F CA 0.752 58.802 58.000 0.084 0.000 1.248 128 F CB -0.468 38.596 39.000 0.105 0.000 0.999 128 F HN -0.004 nan 8.300 nan 0.000 0.475 129 L N 0.750 121.936 121.223 -0.061 0.000 1.994 129 L HA -0.147 4.186 4.340 -0.011 0.000 0.208 129 L C 2.118 178.928 176.870 -0.101 0.000 1.071 129 L CA 1.894 56.633 54.840 -0.168 0.000 0.745 129 L CB -1.103 40.966 42.059 0.015 0.000 0.892 129 L HN 0.257 nan 8.230 nan 0.000 0.431 130 L N -0.695 120.502 121.223 -0.043 0.000 2.265 130 L HA -0.174 4.160 4.340 -0.011 0.000 0.215 130 L C 2.555 179.454 176.870 0.048 0.000 1.117 130 L CA 0.931 55.759 54.840 -0.020 0.000 0.782 130 L CB -0.571 41.420 42.059 -0.114 0.000 0.914 130 L HN 0.298 nan 8.230 nan 0.000 0.441 131 R N -0.387 120.097 120.500 -0.027 0.000 2.280 131 R HA -0.085 4.249 4.340 -0.011 0.000 0.207 131 R C 1.951 178.225 176.300 -0.043 0.000 1.043 131 R CA 0.441 56.522 56.100 -0.032 0.000 1.006 131 R CB 0.019 30.291 30.300 -0.046 0.000 0.885 131 R HN 0.405 nan 8.270 nan 0.000 0.467 132 Q N -0.382 119.374 119.800 -0.073 0.000 2.389 132 Q HA 0.047 4.381 4.340 -0.011 0.000 0.204 132 Q C 0.054 175.990 176.000 -0.107 0.000 0.944 132 Q CA 0.682 56.410 55.803 -0.125 0.000 0.908 132 Q CB 0.165 28.786 28.738 -0.196 0.000 1.002 132 Q HN 0.155 nan 8.270 nan 0.000 0.493 133 F N 0.620 120.528 119.950 -0.070 0.000 2.382 133 F HA 0.156 4.676 4.527 -0.012 0.000 0.331 133 F C 1.166 176.982 175.800 0.026 0.000 1.121 133 F CA -0.682 57.313 58.000 -0.008 0.000 1.183 133 F CB 0.428 39.376 39.000 -0.087 0.000 1.207 133 F HN 0.005 nan 8.300 nan 0.000 0.555 134 H N 2.598 121.772 119.070 0.174 0.000 2.505 134 H HA 0.072 4.622 4.556 -0.011 0.000 0.351 134 H C 0.805 176.192 175.328 0.098 0.000 1.151 134 H CA -0.236 55.871 56.048 0.099 0.000 1.339 134 H CB 1.437 31.247 29.762 0.080 0.000 1.483 134 H HN 0.823 nan 8.280 nan 0.000 0.558 135 Q N 2.754 122.521 119.800 -0.055 0.000 2.291 135 Q HA -0.144 4.190 4.340 -0.011 0.000 0.206 135 Q C 0.538 176.663 176.000 0.207 0.000 0.976 135 Q CA 1.594 57.428 55.803 0.050 0.000 0.875 135 Q CB -0.208 28.488 28.738 -0.070 0.000 0.927 135 Q HN 0.661 nan 8.270 nan 0.000 0.450 136 N N 0.609 119.610 118.700 0.502 0.000 2.459 136 N HA 0.018 4.751 4.740 -0.011 0.000 0.181 136 N C 0.272 175.856 175.510 0.123 0.000 1.046 136 N CA -0.017 53.175 53.050 0.236 0.000 0.904 136 N CB 0.403 38.943 38.487 0.088 0.000 0.964 136 N HN 0.053 nan 8.380 nan 0.000 0.444 137 V N 1.823 121.827 119.914 0.150 0.000 2.694 137 V HA -0.094 4.020 4.120 -0.011 0.000 0.306 137 V C 0.822 176.925 176.094 0.016 0.000 1.054 137 V CA 0.812 63.167 62.300 0.092 0.000 1.161 137 V CB 1.001 32.915 31.823 0.150 0.000 0.916 137 V HN 0.229 nan 8.190 nan 0.000 0.490 138 E N 3.961 124.158 120.200 -0.005 0.000 2.251 138 E HA 0.159 4.503 4.350 -0.011 0.000 0.194 138 E C 0.296 176.855 176.600 -0.069 0.000 0.964 138 E CA 0.334 56.714 56.400 -0.033 0.000 0.868 138 E CB 0.392 30.078 29.700 -0.024 0.000 0.828 138 E HN 0.798 nan 8.360 nan 0.000 0.481 139 N N -0.109 118.544 118.700 -0.078 0.000 2.405 139 N HA 0.320 5.054 4.740 -0.011 0.000 0.274 139 N C -1.940 173.489 175.510 -0.134 0.000 1.170 139 N CA -0.446 52.537 53.050 -0.111 0.000 0.848 139 N CB 1.541 39.973 38.487 -0.091 0.000 1.629 139 N HN -0.153 nan 8.380 nan 0.000 0.481 140 I N 2.106 122.558 120.570 -0.197 0.000 2.503 140 I HA 0.249 4.413 4.170 -0.011 0.000 0.282 140 I C -0.734 175.262 176.117 -0.201 0.000 1.059 140 I CA -0.534 60.621 61.300 -0.241 0.000 1.081 140 I CB 2.044 39.751 38.000 -0.489 0.000 1.210 140 I HN 0.442 nan 8.210 nan 0.000 0.450 141 T N 7.030 121.503 114.554 -0.134 0.000 2.744 141 T HA 0.566 4.910 4.350 -0.011 0.000 0.291 141 T C -0.028 174.560 174.700 -0.187 0.000 0.957 141 T CA -0.153 61.854 62.100 -0.155 0.000 1.002 141 T CB 0.834 69.631 68.868 -0.117 0.000 0.919 141 T HN 0.270 nan 8.240 nan 0.000 0.468 142 I N 3.581 123.998 120.570 -0.255 0.000 2.362 142 I HA 0.378 4.542 4.170 -0.011 0.000 0.289 142 I C -0.423 175.483 176.117 -0.351 0.000 0.994 142 I CA -0.962 60.150 61.300 -0.314 0.000 1.158 142 I CB 1.694 39.396 38.000 -0.497 0.000 1.315 142 I HN 0.257 nan 8.210 nan 0.000 0.451 143 V N 5.719 125.429 119.914 -0.340 0.000 2.370 143 V HA 0.826 4.940 4.120 -0.011 0.000 0.283 143 V C 0.416 176.423 176.094 -0.146 0.000 1.023 143 V CA -0.249 61.821 62.300 -0.384 0.000 0.857 143 V CB 1.181 32.553 31.823 -0.752 0.000 0.985 143 V HN 0.950 nan 8.190 nan 0.000 0.443 144 G N 3.247 111.930 108.800 -0.196 0.000 2.677 144 G HA2 0.480 4.434 3.960 -0.011 0.000 0.291 144 G HA3 0.480 4.434 3.960 -0.011 0.000 0.291 144 G C -1.482 173.383 174.900 -0.060 0.000 1.435 144 G CA -0.688 44.412 45.100 -0.000 0.000 0.826 144 G HN 0.539 nan 8.290 nan 0.000 0.491 145 Q N 0.634 120.490 119.800 0.093 0.000 2.297 145 Q HA 0.213 4.547 4.340 -0.011 0.000 0.267 145 Q C 0.565 176.615 176.000 0.083 0.000 1.006 145 Q CA -0.303 55.578 55.803 0.131 0.000 0.896 145 Q CB 0.569 29.483 28.738 0.293 0.000 1.186 145 Q HN 0.505 nan 8.270 nan 0.000 0.392 146 K N 2.845 123.276 120.400 0.052 0.000 2.511 146 K HA -0.033 4.281 4.320 -0.011 0.000 0.280 146 K C 0.540 177.163 176.600 0.037 0.000 1.008 146 K CA 1.257 57.561 56.287 0.028 0.000 1.050 146 K CB -0.119 32.395 32.500 0.024 0.000 0.889 146 K HN 0.907 nan 8.250 nan 0.000 0.484 147 G N 2.375 111.187 108.800 0.021 0.000 2.176 147 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.232 147 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.232 147 G C 0.485 175.391 174.900 0.010 0.000 0.986 147 G CA 0.547 45.656 45.100 0.015 0.000 0.643 147 G HN 0.806 nan 8.290 nan 0.000 0.522 148 T N -1.619 112.951 114.554 0.027 0.000 3.084 148 T HA 0.604 4.947 4.350 -0.011 0.000 0.270 148 T C 0.666 175.432 174.700 0.109 0.000 1.008 148 T CA 0.031 62.143 62.100 0.021 0.000 0.900 148 T CB 0.170 69.019 68.868 -0.032 0.000 1.084 148 T HN 0.435 nan 8.240 nan 0.000 0.538 149 I N 2.694 123.315 120.570 0.086 0.000 2.337 149 I HA 0.375 4.539 4.170 -0.011 0.000 0.285 149 I C 0.027 176.176 176.117 0.054 0.000 1.041 149 I CA -0.763 60.590 61.300 0.087 0.000 1.199 149 I CB 1.171 39.148 38.000 -0.038 0.000 1.370 149 I HN 0.072 nan 8.210 nan 0.000 0.470 150 M N 8.034 127.688 119.600 0.090 0.000 2.292 150 M HA 0.224 4.698 4.480 -0.011 0.000 0.342 150 M C -2.287 174.040 176.300 0.044 0.000 1.538 150 M CA -1.310 54.029 55.300 0.065 0.000 1.163 150 M CB -0.269 32.384 32.600 0.089 0.000 1.823 150 M HN 0.163 nan 8.290 nan 0.000 0.462 151 P HA 0.233 nan 4.420 nan 0.000 0.274 151 P C -0.737 176.569 177.300 0.011 0.000 1.246 151 P CA -0.200 62.900 63.100 0.000 0.000 0.795 151 P CB 0.621 32.315 31.700 -0.010 0.000 1.006 152 I N 1.408 121.978 120.570 0.000 0.000 2.315 152 I HA 0.177 4.341 4.170 -0.011 0.000 0.291 152 I C 0.862 176.979 176.117 0.001 0.000 1.006 152 I CA -0.715 60.590 61.300 0.007 0.000 1.265 152 I CB 0.643 38.643 38.000 -0.001 0.000 1.387 152 I HN 0.193 nan 8.210 nan 0.000 0.475 153 E N 3.964 124.168 120.200 0.008 0.000 2.392 153 E HA 0.142 4.485 4.350 -0.011 0.000 0.259 153 E C 0.964 177.565 176.600 0.001 0.000 1.108 153 E CA -0.092 56.311 56.400 0.004 0.000 0.916 153 E CB 1.045 30.750 29.700 0.008 0.000 0.989 153 E HN 0.725 nan 8.360 nan 0.000 0.432 154 A N 3.246 126.064 122.820 -0.003 0.000 1.948 154 A HA -0.284 4.030 4.320 -0.011 0.000 0.220 154 A C 1.908 179.492 177.584 -0.001 0.000 1.177 154 A CA 2.205 54.239 52.037 -0.004 0.000 0.636 154 A CB -0.505 18.492 19.000 -0.006 0.000 0.815 154 A HN 0.677 nan 8.150 nan 0.000 0.449 155 R N -0.753 119.748 120.500 0.003 0.000 2.148 155 R HA 0.132 4.466 4.340 -0.011 0.000 0.227 155 R C 1.824 178.129 176.300 0.008 0.000 1.103 155 R CA 1.311 57.414 56.100 0.005 0.000 0.983 155 R CB -0.459 29.845 30.300 0.007 0.000 0.874 155 R HN 0.352 nan 8.270 nan 0.000 0.451 156 A N 0.908 123.734 122.820 0.011 0.000 2.220 156 A HA 0.204 4.517 4.320 -0.011 0.000 0.211 156 A C 0.850 178.440 177.584 0.010 0.000 1.176 156 A CA -0.367 51.679 52.037 0.016 0.000 0.834 156 A CB 0.040 19.056 19.000 0.026 0.000 0.868 156 A HN 0.290 nan 8.150 nan 0.000 0.488 157 M N 2.040 121.641 119.600 0.002 0.000 2.228 157 M HA 0.356 4.829 4.480 -0.011 0.000 0.351 157 M C -0.615 175.681 176.300 -0.007 0.000 1.233 157 M CA -0.336 54.960 55.300 -0.006 0.000 1.129 157 M CB 0.250 32.843 32.600 -0.012 0.000 1.604 157 M HN 0.464 nan 8.290 nan 0.000 0.457 158 D N 3.113 123.506 120.400 -0.011 0.000 2.592 158 D HA 0.625 5.259 4.640 -0.011 0.000 0.263 158 D C 0.261 176.550 176.300 -0.018 0.000 1.132 158 D CA -0.252 53.741 54.000 -0.011 0.000 0.996 158 D CB 0.446 41.242 40.800 -0.008 0.000 1.442 158 D HN 0.556 nan 8.370 nan 0.000 0.486 159 A N 0.029 122.838 122.820 -0.018 0.000 1.892 159 A HA -0.174 4.140 4.320 -0.011 0.000 0.218 159 A C 1.983 179.551 177.584 -0.027 0.000 1.188 159 A CA 2.552 54.576 52.037 -0.022 0.000 0.631 159 A CB -1.512 17.477 19.000 -0.019 0.000 0.822 159 A HN 0.657 nan 8.150 nan 0.000 0.447 160 T N 0.266 114.804 114.554 -0.027 0.000 2.746 160 T HA -0.079 4.265 4.350 -0.011 0.000 0.267 160 T C 1.802 176.479 174.700 -0.039 0.000 1.039 160 T CA 1.436 63.516 62.100 -0.033 0.000 1.142 160 T CB -0.350 68.498 68.868 -0.032 0.000 0.866 160 T HN 0.359 nan 8.240 nan 0.000 0.444 161 L N 0.598 121.800 121.223 -0.035 0.000 2.093 161 L HA -0.055 4.279 4.340 -0.011 0.000 0.208 161 L C 3.006 179.843 176.870 -0.054 0.000 1.085 161 L CA 1.030 55.843 54.840 -0.044 0.000 0.755 161 L CB -0.625 41.415 42.059 -0.031 0.000 0.904 161 L HN 0.252 nan 8.230 nan 0.000 0.435 162 A N -0.422 122.372 122.820 -0.045 0.000 1.978 162 A HA -0.149 4.165 4.320 -0.011 0.000 0.220 162 A C 2.292 179.842 177.584 -0.056 0.000 1.170 162 A CA 1.714 53.722 52.037 -0.047 0.000 0.636 162 A CB -0.652 18.327 19.000 -0.037 0.000 0.810 162 A HN 0.223 nan 8.150 nan 0.000 0.448 163 V N -0.510 119.372 119.914 -0.054 0.000 2.323 163 V HA -0.196 3.917 4.120 -0.011 0.000 0.244 163 V C 2.352 178.400 176.094 -0.078 0.000 1.041 163 V CA 1.833 64.099 62.300 -0.057 0.000 1.025 163 V CB -0.606 31.190 31.823 -0.045 0.000 0.656 163 V HN 0.603 nan 8.190 nan 0.000 0.451 164 I N -0.344 120.172 120.570 -0.090 0.000 2.361 164 I HA -0.180 3.984 4.170 -0.011 0.000 0.251 164 I C 2.051 178.064 176.117 -0.172 0.000 1.133 164 I CA 1.398 62.615 61.300 -0.138 0.000 1.413 164 I CB -0.263 37.648 38.000 -0.147 0.000 1.073 164 I HN 0.223 nan 8.210 nan 0.000 0.424 165 L N 0.564 121.705 121.223 -0.137 0.000 2.131 165 L HA -0.183 4.151 4.340 -0.011 0.000 0.210 165 L C 2.264 179.055 176.870 -0.132 0.000 1.092 165 L CA 1.786 56.542 54.840 -0.139 0.000 0.759 165 L CB -0.790 41.208 42.059 -0.101 0.000 0.903 165 L HN 0.175 nan 8.230 nan 0.000 0.435 166 K N -0.671 119.662 120.400 -0.111 0.000 2.283 166 K HA -0.117 4.196 4.320 -0.011 0.000 0.202 166 K C 1.537 178.070 176.600 -0.113 0.000 1.048 166 K CA 1.046 57.274 56.287 -0.098 0.000 0.948 166 K CB -0.026 32.428 32.500 -0.077 0.000 0.742 166 K HN 0.303 nan 8.250 nan 0.000 0.458 167 K N 0.506 120.822 120.400 -0.140 0.000 2.404 167 K HA 0.096 4.410 4.320 -0.011 0.000 0.194 167 K C -0.327 176.160 176.600 -0.190 0.000 1.023 167 K CA -0.035 56.160 56.287 -0.153 0.000 1.094 167 K CB 0.741 33.142 32.500 -0.164 0.000 0.841 167 K HN -0.123 nan 8.250 nan 0.000 0.523 168 V N 2.285 122.079 119.914 -0.199 0.000 2.465 168 V HA 0.158 4.271 4.120 -0.011 0.000 0.279 168 V C 0.101 176.086 176.094 -0.182 0.000 1.045 168 V CA -0.594 61.573 62.300 -0.222 0.000 0.938 168 V CB 1.201 32.881 31.823 -0.238 0.000 0.986 168 V HN 0.025 nan 8.190 nan 0.000 0.467 169 K N 4.616 124.903 120.400 -0.187 0.000 2.413 169 K HA 0.501 4.814 4.320 -0.011 0.000 0.257 169 K C -1.471 175.015 176.600 -0.190 0.000 0.946 169 K CA -0.746 55.443 56.287 -0.163 0.000 0.823 169 K CB 1.734 34.149 32.500 -0.142 0.000 1.109 169 K HN 0.534 nan 8.250 nan 0.000 0.427 170 L N 5.658 126.773 121.223 -0.179 0.000 2.309 170 L HA 0.557 4.891 4.340 -0.011 0.000 0.282 170 L C -0.873 175.891 176.870 -0.176 0.000 1.036 170 L CA -0.238 54.480 54.840 -0.202 0.000 0.806 170 L CB 0.932 42.876 42.059 -0.191 0.000 1.220 170 L HN 0.580 nan 8.230 nan 0.000 0.429 171 I N 4.874 125.321 120.570 -0.204 0.000 2.464 171 I HA 0.320 4.484 4.170 -0.011 0.000 0.277 171 I C -0.337 175.679 176.117 -0.169 0.000 1.040 171 I CA -0.403 60.791 61.300 -0.177 0.000 1.153 171 I CB 1.113 38.985 38.000 -0.212 0.000 1.274 171 I HN 0.619 nan 8.210 nan 0.000 0.469 172 E N 5.548 125.677 120.200 -0.118 0.000 2.283 172 E HA 0.445 4.789 4.350 -0.011 0.000 0.278 172 E C -0.921 175.651 176.600 -0.047 0.000 1.027 172 E CA -0.704 55.644 56.400 -0.087 0.000 0.843 172 E CB 2.072 31.736 29.700 -0.060 0.000 1.062 172 E HN 0.315 nan 8.360 nan 0.000 0.401 173 I N 2.153 122.703 120.570 -0.033 0.000 2.378 173 I HA 0.119 4.283 4.170 -0.011 0.000 0.291 173 I C 0.021 176.181 176.117 0.072 0.000 0.992 173 I CA -0.252 61.065 61.300 0.029 0.000 1.154 173 I CB 1.928 39.940 38.000 0.020 0.000 1.315 173 I HN 0.294 nan 8.210 nan 0.000 0.448 174 T N 7.105 121.712 114.554 0.088 0.000 2.738 174 T HA 0.446 4.790 4.350 -0.011 0.000 0.298 174 T C 0.208 174.987 174.700 0.131 0.000 0.962 174 T CA -0.480 61.675 62.100 0.092 0.000 0.972 174 T CB 0.212 69.121 68.868 0.068 0.000 0.928 174 T HN 0.244 nan 8.240 nan 0.000 0.474 175 M N 3.973 123.663 119.600 0.151 0.000 2.314 175 M HA 0.380 4.853 4.480 -0.011 0.000 0.342 175 M C -1.987 174.388 176.300 0.124 0.000 1.171 175 M CA -2.536 52.872 55.300 0.180 0.000 1.098 175 M CB 0.204 32.943 32.600 0.232 0.000 1.559 175 M HN 0.271 nan 8.290 nan 0.000 0.459 176 P HA 0.270 nan 4.420 nan 0.000 0.274 176 P C -2.488 174.852 177.300 0.068 0.000 1.260 176 P CA -0.705 62.450 63.100 0.091 0.000 0.793 176 P CB -0.549 31.211 31.700 0.099 0.000 1.048 177 P HA 0.108 nan 4.420 nan 0.000 0.272 177 P C -0.556 176.768 177.300 0.040 0.000 1.223 177 P CA 0.029 63.074 63.100 -0.092 0.000 0.784 177 P CB -0.093 31.556 31.700 -0.085 0.000 0.923 178 F N -1.661 118.324 119.950 0.058 0.000 3.090 178 F HA -0.192 4.323 4.527 -0.020 0.000 0.282 178 F C 0.550 176.374 175.800 0.041 0.000 0.923 178 F CA 0.965 58.992 58.000 0.045 0.000 0.977 178 F CB -2.250 36.766 39.000 0.026 0.000 0.954 178 F HN 0.350 nan 8.300 nan 0.000 0.695 179 A N -0.685 122.231 122.820 0.160 0.000 2.475 179 A HA 0.912 5.226 4.320 -0.011 0.000 0.301 179 A C -0.257 177.422 177.584 0.159 0.000 1.059 179 A CA -0.318 51.798 52.037 0.133 0.000 0.710 179 A CB 1.827 20.903 19.000 0.127 0.000 1.288 179 A HN 0.190 nan 8.150 nan 0.000 0.408 180 S N 0.561 116.335 115.700 0.123 0.000 2.541 180 S HA 0.402 4.865 4.470 -0.011 0.000 0.280 180 S C -0.881 173.874 174.600 0.259 0.000 1.112 180 S CA -0.520 57.777 58.200 0.162 0.000 0.925 180 S CB 1.176 64.235 63.200 -0.235 0.000 1.067 180 S HN 0.744 nan 8.310 nan 0.000 0.479 181 H N 2.667 121.955 119.070 0.362 0.000 2.882 181 H HA 0.176 4.723 4.556 -0.015 0.000 0.258 181 H C 0.572 176.115 175.328 0.359 0.000 1.579 181 H CA 0.210 56.509 56.048 0.419 0.000 1.340 181 H CB -0.249 29.742 29.762 0.383 0.000 1.645 181 H HN 0.833 nan 8.280 nan 0.000 0.541 182 H N 3.099 122.107 119.070 -0.104 0.000 2.551 182 H HA 0.024 4.573 4.556 -0.012 0.000 0.266 182 H C -0.078 175.189 175.328 -0.102 0.000 0.964 182 H CA 0.153 56.069 56.048 -0.220 0.000 1.180 182 H CB 0.738 30.298 29.762 -0.337 0.000 1.408 182 H HN 0.423 nan 8.280 nan 0.000 0.563 183 T N 2.345 116.814 114.554 -0.141 0.000 2.908 183 T HA -0.004 4.340 4.350 -0.011 0.000 0.301 183 T C -0.059 174.643 174.700 0.003 0.000 1.019 183 T CA 0.466 62.499 62.100 -0.111 0.000 1.152 183 T CB 0.404 69.257 68.868 -0.024 0.000 0.966 183 T HN 0.219 nan 8.240 nan 0.000 0.540 184 K N 2.823 123.204 120.400 -0.033 0.000 2.394 184 K HA 0.698 5.012 4.320 -0.011 0.000 0.260 184 K C -1.084 175.616 176.600 0.167 0.000 0.967 184 K CA -0.627 55.686 56.287 0.043 0.000 0.855 184 K CB 1.529 33.976 32.500 -0.089 0.000 1.101 184 K HN 0.308 nan 8.250 nan 0.000 0.433 185 L N 3.376 124.819 121.223 0.367 0.000 2.505 185 L HA 0.614 4.948 4.340 -0.011 0.000 0.259 185 L C -1.963 175.280 176.870 0.622 0.000 0.952 185 L CA -0.503 54.582 54.840 0.409 0.000 0.840 185 L CB 1.632 43.794 42.059 0.171 0.000 1.358 185 L HN 0.661 nan 8.230 nan 0.000 0.409 186 I N 5.366 126.284 120.570 0.580 0.000 2.499 186 I HA 0.492 4.656 4.170 -0.011 0.000 0.288 186 I C -0.993 175.440 176.117 0.528 0.000 1.048 186 I CA -0.433 61.228 61.300 0.601 0.000 1.062 186 I CB 2.050 40.367 38.000 0.529 0.000 1.238 186 I HN 0.441 nan 8.210 nan 0.000 0.426 187 I N 5.665 126.508 120.570 0.455 0.000 2.420 187 I HA 0.335 4.499 4.170 -0.011 0.000 0.282 187 I C -0.731 175.494 176.117 0.179 0.000 1.019 187 I CA -0.526 60.941 61.300 0.278 0.000 1.130 187 I CB 1.180 39.362 38.000 0.303 0.000 1.262 187 I HN 0.482 nan 8.210 nan 0.000 0.454 188 N N 5.712 124.450 118.700 0.063 0.000 2.443 188 N HA 0.556 5.290 4.740 -0.011 0.000 0.295 188 N C -1.163 174.110 175.510 -0.394 0.000 1.076 188 N CA -0.210 52.805 53.050 -0.058 0.000 0.919 188 N CB 1.587 40.063 38.487 -0.018 0.000 1.176 188 N HN 0.245 nan 8.380 nan 0.000 0.487 189 F N 1.752 121.581 119.950 -0.201 0.000 2.493 189 F HA 0.408 4.928 4.527 -0.012 0.000 0.329 189 F C -0.226 175.388 175.800 -0.310 0.000 1.126 189 F CA -0.702 57.225 58.000 -0.123 0.000 0.937 189 F CB 0.902 39.891 39.000 -0.019 0.000 1.146 189 F HN 0.333 nan 8.300 nan 0.000 0.442 190 Y N 1.183 121.589 120.300 0.177 0.000 2.519 190 Y HA 0.257 4.801 4.550 -0.011 0.000 0.324 190 Y C 1.292 177.249 175.900 0.095 0.000 1.214 190 Y CA -0.956 57.209 58.100 0.108 0.000 1.260 190 Y CB 0.539 39.028 38.460 0.047 0.000 1.311 190 Y HN 0.497 nan 8.280 nan 0.000 0.505 191 D N 0.565 121.090 120.400 0.208 0.000 2.160 191 D HA -0.229 4.404 4.640 -0.011 0.000 0.189 191 D C 1.348 177.714 176.300 0.110 0.000 1.003 191 D CA 2.091 56.164 54.000 0.121 0.000 0.846 191 D CB -0.471 40.380 40.800 0.085 0.000 0.949 191 D HN 0.680 nan 8.370 nan 0.000 0.446 192 N N 0.042 118.808 118.700 0.111 0.000 2.567 192 N HA -0.002 4.732 4.740 -0.011 0.000 0.195 192 N C 1.234 176.797 175.510 0.088 0.000 1.242 192 N CA 1.204 54.299 53.050 0.076 0.000 0.884 192 N CB -0.079 38.434 38.487 0.044 0.000 1.007 192 N HN 0.298 nan 8.380 nan 0.000 0.450 193 G N -0.896 107.984 108.800 0.133 0.000 2.176 193 G HA2 -0.286 3.668 3.960 -0.011 0.000 0.253 193 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.253 193 G C -0.307 174.690 174.900 0.162 0.000 0.979 193 G CA 0.152 45.340 45.100 0.146 0.000 0.641 193 G HN 0.531 nan 8.290 nan 0.000 0.530 194 E N -0.551 119.744 120.200 0.160 0.000 2.374 194 E HA 0.528 4.871 4.350 -0.011 0.000 0.260 194 E C 0.062 176.783 176.600 0.203 0.000 1.101 194 E CA 0.147 56.614 56.400 0.112 0.000 0.907 194 E CB 1.666 31.369 29.700 0.005 0.000 1.014 194 E HN 0.480 nan 8.360 nan 0.000 0.427 195 C N 1.754 121.075 119.300 0.035 0.000 2.888 195 C HA 0.616 5.069 4.460 -0.011 0.000 0.308 195 C C -1.353 173.561 174.990 -0.127 0.000 1.213 195 C CA -0.508 58.443 59.018 -0.111 0.000 1.461 195 C CB 0.876 28.389 27.740 -0.378 0.000 1.934 195 C HN 0.849 nan 8.230 nan 0.000 0.474 196 K N 4.272 124.633 120.400 -0.064 0.000 2.498 196 K HA 0.792 5.106 4.320 -0.011 0.000 0.254 196 K C -1.604 174.878 176.600 -0.197 0.000 0.933 196 K CA -0.510 55.665 56.287 -0.186 0.000 0.806 196 K CB 1.451 33.901 32.500 -0.083 0.000 1.301 196 K HN 0.769 nan 8.250 nan 0.000 0.432 197 I N 3.698 124.033 120.570 -0.391 0.000 2.530 197 I HA 0.490 4.653 4.170 -0.011 0.000 0.297 197 I C -1.074 174.880 176.117 -0.273 0.000 1.011 197 I CA -0.890 60.356 61.300 -0.090 0.000 1.107 197 I CB 1.247 39.322 38.000 0.125 0.000 1.285 197 I HN 0.447 nan 8.210 nan 0.000 0.436 198 F N 5.204 125.297 119.950 0.239 0.000 2.588 198 F HA 0.592 5.112 4.527 -0.012 0.000 0.314 198 F C -0.493 175.553 175.800 0.411 0.000 1.069 198 F CA -0.742 57.420 58.000 0.269 0.000 0.931 198 F CB 1.664 40.739 39.000 0.125 0.000 1.260 198 F HN 0.108 nan 8.300 nan 0.000 0.465 199 L N 4.589 126.220 121.223 0.680 0.000 2.433 199 L HA 0.394 4.727 4.340 -0.011 0.000 0.256 199 L C -2.614 174.556 176.870 0.500 0.000 1.063 199 L CA -1.693 53.464 54.840 0.528 0.000 0.922 199 L CB 1.477 43.845 42.059 0.516 0.000 1.238 199 L HN 0.264 nan 8.230 nan 0.000 0.466 200 P HA 0.167 nan 4.420 nan 0.000 0.281 200 P C 0.348 177.768 177.300 0.199 0.000 1.249 200 P CA -0.470 62.789 63.100 0.265 0.000 0.810 200 P CB 1.863 33.661 31.700 0.164 0.000 1.008 201 S N 0.456 116.304 115.700 0.246 0.000 2.501 201 S HA -0.008 4.456 4.470 -0.011 0.000 0.220 201 S C 0.826 175.525 174.600 0.165 0.000 0.997 201 S CA -0.261 58.052 58.200 0.189 0.000 0.919 201 S CB -0.754 62.625 63.200 0.297 0.000 0.778 201 S HN 0.580 nan 8.310 nan 0.000 0.523 202 N N 2.316 121.058 118.700 0.071 0.000 2.509 202 N HA 0.245 4.979 4.740 -0.011 0.000 0.287 202 N C -0.950 174.431 175.510 -0.215 0.000 1.121 202 N CA -0.561 52.457 53.050 -0.054 0.000 0.977 202 N CB 0.342 38.791 38.487 -0.063 0.000 1.167 202 N HN 0.019 nan 8.380 nan 0.000 0.476 203 N N 0.329 118.898 118.700 -0.219 0.000 2.381 203 N HA 0.173 4.907 4.740 -0.011 0.000 0.254 203 N C -0.313 175.022 175.510 -0.292 0.000 1.264 203 N CA -0.003 52.856 53.050 -0.318 0.000 0.942 203 N CB 0.266 38.696 38.487 -0.096 0.000 1.190 203 N HN 0.448 nan 8.380 nan 0.000 0.495 204 F N 0.246 120.204 119.950 0.014 0.000 2.659 204 F HA 0.141 4.661 4.527 -0.011 0.000 0.360 204 F C 1.110 177.078 175.800 0.280 0.000 1.218 204 F CA -0.422 57.685 58.000 0.177 0.000 1.317 204 F CB -0.941 38.140 39.000 0.135 0.000 1.697 204 F HN 0.166 nan 8.300 nan 0.000 0.637 205 T N -4.219 110.488 114.554 0.255 0.000 2.906 205 T HA 0.293 4.636 4.350 -0.011 0.000 0.295 205 T C 0.966 175.319 174.700 -0.578 0.000 1.061 205 T CA -0.499 61.597 62.100 -0.006 0.000 1.000 205 T CB 1.858 70.732 68.868 0.010 0.000 1.103 205 T HN 0.023 nan 8.240 nan 0.000 0.486 206 S N 0.952 115.962 115.700 -1.149 0.000 2.368 206 S HA -0.114 4.349 4.470 -0.011 0.000 0.225 206 S C 2.046 176.374 174.600 -0.453 0.000 1.030 206 S CA 1.151 58.581 58.200 -1.283 0.000 0.999 206 S CB -0.630 62.049 63.200 -0.869 0.000 0.844 206 S HN 0.671 nan 8.310 nan 0.000 0.459 207 M N 1.172 120.637 119.600 -0.226 0.000 2.080 207 M HA -0.084 4.390 4.480 -0.011 0.000 0.260 207 M C 2.156 178.298 176.300 -0.263 0.000 1.068 207 M CA 1.600 56.867 55.300 -0.055 0.000 1.109 207 M CB -1.428 31.296 32.600 0.208 0.000 1.342 207 M HN 0.452 nan 8.290 nan 0.000 0.405 208 E N -0.496 119.470 120.200 -0.391 0.000 2.106 208 E HA -0.123 4.221 4.350 -0.011 0.000 0.192 208 E C 1.926 178.283 176.600 -0.404 0.000 0.984 208 E CA 1.522 57.498 56.400 -0.706 0.000 0.806 208 E CB -0.045 29.303 29.700 -0.586 0.000 0.750 208 E HN 0.498 nan 8.360 nan 0.000 0.458 209 T N 1.146 115.572 114.554 -0.214 0.000 2.867 209 T HA -0.053 4.291 4.350 -0.011 0.000 0.268 209 T C 1.422 176.106 174.700 -0.026 0.000 1.057 209 T CA 0.878 62.949 62.100 -0.049 0.000 1.136 209 T CB -0.014 68.926 68.868 0.121 0.000 0.874 209 T HN 0.121 nan 8.240 nan 0.000 0.466 210 N N 0.098 118.763 118.700 -0.058 0.000 2.250 210 N HA 0.265 4.999 4.740 -0.011 0.000 0.190 210 N C 1.447 176.925 175.510 -0.054 0.000 1.116 210 N CA 0.128 53.181 53.050 0.005 0.000 0.881 210 N CB 0.544 39.109 38.487 0.130 0.000 1.006 210 N HN 0.327 nan 8.380 nan 0.000 0.491 211 L N 0.906 122.076 121.223 -0.089 0.000 2.194 211 L HA 0.208 4.541 4.340 -0.011 0.000 0.197 211 L C -1.567 175.399 176.870 0.160 0.000 1.106 211 L CA 0.324 55.152 54.840 -0.019 0.000 0.785 211 L CB -1.544 40.525 42.059 0.016 0.000 0.960 211 L HN -0.111 nan 8.230 nan 0.000 0.465 212 P HA 0.080 nan 4.420 nan 0.000 0.274 212 P C -0.984 176.433 177.300 0.196 0.000 1.246 212 P CA -0.166 63.055 63.100 0.202 0.000 0.795 212 P CB 0.354 32.168 31.700 0.190 0.000 1.006 213 Q N 1.050 120.980 119.800 0.216 0.000 2.314 213 Q HA 0.185 4.519 4.340 -0.011 0.000 0.258 213 Q C -0.074 176.049 176.000 0.203 0.000 0.954 213 Q CA 0.076 55.987 55.803 0.180 0.000 0.890 213 Q CB 0.517 29.324 28.738 0.116 0.000 1.210 213 Q HN 0.387 nan 8.270 nan 0.000 0.410 214 Q N 0.971 120.868 119.800 0.163 0.000 2.451 214 Q HA 0.637 4.970 4.340 -0.011 0.000 0.281 214 Q C -0.638 175.459 176.000 0.162 0.000 1.099 214 Q CA -0.677 55.236 55.803 0.184 0.000 0.806 214 Q CB 2.386 31.201 28.738 0.129 0.000 1.419 214 Q HN 0.566 nan 8.270 nan 0.000 0.427 215 V N -2.642 117.416 119.914 0.240 0.000 3.126 215 V HA 0.866 4.979 4.120 -0.011 0.000 0.314 215 V C -0.968 175.280 176.094 0.256 0.000 1.138 215 V CA -0.843 61.594 62.300 0.228 0.000 1.034 215 V CB 2.169 34.215 31.823 0.372 0.000 1.075 215 V HN 0.929 nan 8.190 nan 0.000 0.442 216 C N 2.673 122.106 119.300 0.221 0.000 2.607 216 C HA 0.657 5.111 4.460 -0.011 0.000 0.350 216 C C -1.121 173.970 174.990 0.169 0.000 1.101 216 C CA -0.585 58.581 59.018 0.245 0.000 1.282 216 C CB 0.471 28.332 27.740 0.202 0.000 1.825 216 C HN 1.155 nan 8.230 nan 0.000 0.460 217 W N 6.675 127.942 121.300 -0.055 0.000 2.322 217 W HA 0.613 5.269 4.660 -0.007 0.000 0.307 217 W C -0.545 175.911 176.519 -0.106 0.000 1.220 217 W CA -0.094 57.036 57.345 -0.358 0.000 1.210 217 W CB 0.772 30.002 29.460 -0.384 0.000 1.223 217 W HN 0.826 nan 8.180 nan 0.000 0.511 218 C N 6.178 124.932 119.300 -0.910 0.000 2.345 218 C HA 0.549 5.002 4.460 -0.011 0.000 0.323 218 C C 0.771 174.829 174.990 -1.552 0.000 1.276 218 C CA -0.832 57.584 59.018 -1.003 0.000 1.543 218 C CB -0.085 27.341 27.740 -0.523 0.000 2.211 218 C HN 0.704 nan 8.230 nan 0.000 0.493 219 S N 3.633 118.393 115.700 -1.566 0.000 2.624 219 S HA 0.548 5.011 4.470 -0.011 0.000 0.263 219 S C -2.669 171.495 174.600 -0.728 0.000 1.287 219 S CA -0.595 56.873 58.200 -1.220 0.000 0.990 219 S CB 0.125 62.891 63.200 -0.723 0.000 0.950 219 S HN 0.544 nan 8.310 nan 0.000 0.561 220 P HA 0.290 nan 4.420 nan 0.000 0.274 220 P C -0.685 176.403 177.300 -0.353 0.000 1.256 220 P CA -0.748 62.145 63.100 -0.345 0.000 0.795 220 P CB 0.260 31.816 31.700 -0.241 0.000 1.038 221 L N 1.434 122.487 121.223 -0.283 0.000 2.410 221 L HA 0.198 4.532 4.340 -0.011 0.000 0.273 221 L C -0.642 176.083 176.870 -0.242 0.000 1.152 221 L CA 0.571 55.253 54.840 -0.264 0.000 0.855 221 L CB -0.696 41.229 42.059 -0.223 0.000 1.129 221 L HN 0.177 nan 8.230 nan 0.000 0.463 222 L N 4.719 125.790 121.223 -0.253 0.000 2.286 222 L HA 0.643 4.976 4.340 -0.011 0.000 0.265 222 L C -0.409 176.374 176.870 -0.145 0.000 1.012 222 L CA -1.070 53.621 54.840 -0.248 0.000 0.818 222 L CB 1.576 43.387 42.059 -0.414 0.000 1.337 222 L HN 0.504 nan 8.230 nan 0.000 0.438 223 K N 1.210 121.553 120.400 -0.095 0.000 2.468 223 K HA 0.541 4.855 4.320 -0.011 0.000 0.252 223 K C -1.188 175.429 176.600 0.029 0.000 0.932 223 K CA -0.667 55.608 56.287 -0.020 0.000 0.794 223 K CB 2.803 35.293 32.500 -0.017 0.000 1.241 223 K HN 0.393 nan 8.250 nan 0.000 0.428 224 I N 2.186 122.803 120.570 0.079 0.000 2.618 224 I HA 0.240 4.403 4.170 -0.011 0.000 0.284 224 I C 0.766 176.933 176.117 0.082 0.000 1.146 224 I CA 0.839 62.208 61.300 0.115 0.000 1.425 224 I CB 0.610 38.698 38.000 0.147 0.000 1.383 224 I HN 0.880 nan 8.210 nan 0.000 0.562 225 G N 4.775 113.626 108.800 0.086 0.000 2.320 225 G HA2 0.195 4.148 3.960 -0.011 0.000 0.297 225 G HA3 0.195 4.148 3.960 -0.011 0.000 0.297 225 G C -1.634 173.308 174.900 0.070 0.000 1.344 225 G CA -1.135 44.004 45.100 0.066 0.000 0.851 225 G HN 0.375 nan 8.290 nan 0.000 0.567 226 K N 1.174 121.607 120.400 0.055 0.000 2.489 226 K HA 0.342 4.656 4.320 -0.011 0.000 0.278 226 K C 0.727 177.363 176.600 0.060 0.000 1.000 226 K CA 0.087 56.406 56.287 0.053 0.000 1.012 226 K CB 0.482 33.006 32.500 0.040 0.000 0.903 226 K HN 0.732 nan 8.250 nan 0.000 0.485 227 E N 1.567 121.807 120.200 0.066 0.000 2.197 227 E HA 0.379 4.723 4.350 -0.011 0.000 0.281 227 E C 0.249 176.883 176.600 0.056 0.000 0.995 227 E CA -0.885 55.559 56.400 0.074 0.000 0.808 227 E CB 1.258 31.010 29.700 0.087 0.000 1.093 227 E HN 0.497 nan 8.360 nan 0.000 0.394 228 G N 4.247 113.080 108.800 0.055 0.000 2.948 228 G HA2 0.084 4.038 3.960 -0.011 0.000 0.174 228 G HA3 0.084 4.038 3.960 -0.011 0.000 0.174 228 G C 0.379 175.305 174.900 0.043 0.000 1.839 228 G CA -0.551 44.575 45.100 0.044 0.000 0.908 228 G HN 0.493 nan 8.290 nan 0.000 0.419 229 L N 1.418 122.667 121.223 0.043 0.000 2.466 229 L HA 0.290 4.623 4.340 -0.011 0.000 0.257 229 L C -1.959 174.940 176.870 0.048 0.000 1.189 229 L CA -1.513 53.352 54.840 0.041 0.000 0.813 229 L CB 0.388 42.470 42.059 0.038 0.000 1.118 229 L HN 0.176 nan 8.230 nan 0.000 0.471 230 P HA 0.123 nan 4.420 nan 0.000 0.269 230 P C -1.146 176.187 177.300 0.055 0.000 1.209 230 P CA -0.163 62.962 63.100 0.041 0.000 0.776 230 P CB 0.768 32.487 31.700 0.031 0.000 0.876 231 V N 5.540 125.490 119.914 0.060 0.000 2.444 231 V HA 0.185 4.299 4.120 -0.011 0.000 0.294 231 V C -1.579 174.570 176.094 0.092 0.000 1.022 231 V CA -1.439 60.920 62.300 0.098 0.000 0.850 231 V CB 1.681 33.598 31.823 0.156 0.000 0.992 231 V HN 0.482 nan 8.190 nan 0.000 0.426 232 P HA -0.184 nan 4.420 nan 0.000 0.215 232 P C 1.641 179.026 177.300 0.143 0.000 1.157 232 P CA 1.318 64.481 63.100 0.106 0.000 0.874 232 P CB 0.109 31.871 31.700 0.102 0.000 0.790 233 F N 1.014 121.004 119.950 0.066 0.000 2.091 233 F HA -0.221 4.303 4.527 -0.005 0.000 0.299 233 F C 2.278 178.025 175.800 -0.089 0.000 1.103 233 F CA 1.784 59.841 58.000 0.095 0.000 1.228 233 F CB -0.488 38.623 39.000 0.184 0.000 0.984 233 F HN -0.234 nan 8.300 nan 0.000 0.477 234 K N 0.091 120.521 120.400 0.049 0.000 2.025 234 K HA -0.221 4.092 4.320 -0.011 0.000 0.207 234 K C 2.510 178.928 176.600 -0.303 0.000 1.049 234 K CA 1.382 57.352 56.287 -0.529 0.000 0.933 234 K CB -0.324 31.708 32.500 -0.780 0.000 0.714 234 K HN 0.209 nan 8.250 nan 0.000 0.438 235 R N 0.240 120.666 120.500 -0.124 0.000 2.091 235 R HA -0.111 4.223 4.340 -0.011 0.000 0.238 235 R C 2.094 178.383 176.300 -0.018 0.000 1.136 235 R CA 2.056 58.123 56.100 -0.055 0.000 0.959 235 R CB -0.200 30.103 30.300 0.004 0.000 0.856 235 R HN 0.140 nan 8.270 nan 0.000 0.437 236 S N 1.060 116.773 115.700 0.022 0.000 2.368 236 S HA -0.129 4.334 4.470 -0.011 0.000 0.224 236 S C 1.715 176.346 174.600 0.053 0.000 1.029 236 S CA 1.011 59.313 58.200 0.171 0.000 0.988 236 S CB -0.296 63.072 63.200 0.282 0.000 0.838 236 S HN 0.296 nan 8.310 nan 0.000 0.462 237 L N 2.100 123.142 121.223 -0.302 0.000 2.042 237 L HA 0.000 4.334 4.340 -0.011 0.000 0.210 237 L C 1.840 178.563 176.870 -0.245 0.000 1.076 237 L CA 1.592 56.052 54.840 -0.633 0.000 0.749 237 L CB -0.602 40.982 42.059 -0.791 0.000 0.893 237 L HN 0.291 nan 8.230 nan 0.000 0.432 238 I N -0.623 119.842 120.570 -0.175 0.000 2.315 238 I HA -0.257 3.907 4.170 -0.011 0.000 0.248 238 I C 2.326 178.415 176.117 -0.047 0.000 1.117 238 I CA 1.250 62.496 61.300 -0.090 0.000 1.404 238 I CB -0.356 37.595 38.000 -0.081 0.000 1.071 238 I HN 0.360 nan 8.210 nan 0.000 0.419 239 E N 0.170 120.356 120.200 -0.022 0.000 2.077 239 E HA -0.278 4.066 4.350 -0.011 0.000 0.193 239 E C 2.075 178.622 176.600 -0.089 0.000 0.989 239 E CA 1.473 57.882 56.400 0.015 0.000 0.800 239 E CB -0.322 29.467 29.700 0.149 0.000 0.746 239 E HN 0.488 nan 8.360 nan 0.000 0.452 240 Y N 1.755 121.803 120.300 -0.420 0.000 2.097 240 Y HA -0.226 4.317 4.550 -0.012 0.000 0.282 240 Y C 1.966 177.841 175.900 -0.043 0.000 1.152 240 Y CA 1.489 59.263 58.100 -0.543 0.000 1.136 240 Y CB -0.308 37.795 38.460 -0.595 0.000 0.975 240 Y HN -0.072 nan 8.280 nan 0.000 0.498 241 L N 0.212 121.391 121.223 -0.073 0.000 2.046 241 L HA -0.272 4.061 4.340 -0.011 0.000 0.208 241 L C 2.124 178.987 176.870 -0.011 0.000 1.077 241 L CA 1.982 56.803 54.840 -0.031 0.000 0.747 241 L CB -0.766 41.298 42.059 0.007 0.000 0.896 241 L HN 0.331 nan 8.230 nan 0.000 0.432 242 N N -0.393 118.277 118.700 -0.051 0.000 2.223 242 N HA -0.184 4.550 4.740 -0.011 0.000 0.185 242 N C 1.846 177.220 175.510 -0.228 0.000 1.016 242 N CA 1.276 54.283 53.050 -0.072 0.000 0.863 242 N CB -0.081 38.387 38.487 -0.032 0.000 0.983 242 N HN 0.335 nan 8.380 nan 0.000 0.429 243 S N -0.292 115.261 115.700 -0.245 0.000 2.595 243 S HA -0.094 4.370 4.470 -0.011 0.000 0.235 243 S C 1.306 175.617 174.600 -0.482 0.000 0.974 243 S CA 0.497 58.434 58.200 -0.438 0.000 0.942 243 S CB -0.412 62.685 63.200 -0.171 0.000 0.766 243 S HN 0.341 nan 8.310 nan 0.000 0.536 244 Y N 1.217 121.315 120.300 -0.337 0.000 2.475 244 Y HA 0.120 4.675 4.550 0.009 0.000 0.289 244 Y C 0.930 176.799 175.900 -0.051 0.000 1.121 244 Y CA 0.734 58.782 58.100 -0.086 0.000 1.257 244 Y CB -0.255 38.148 38.460 -0.094 0.000 1.026 244 Y HN 0.405 nan 8.280 nan 0.000 0.555 245 H N -0.867 118.299 119.070 0.160 0.000 2.770 245 H HA -0.157 4.380 4.556 -0.032 0.000 0.309 245 H C -0.746 174.618 175.328 0.060 0.000 1.206 245 H CA 0.720 56.802 56.048 0.057 0.000 1.147 245 H CB -2.099 27.668 29.762 0.007 0.000 1.422 245 H HN 0.266 nan 8.280 nan 0.000 0.420 246 L N 0.460 121.760 121.223 0.129 0.000 2.362 246 L HA 0.225 4.558 4.340 -0.011 0.000 0.275 246 L C 1.660 178.544 176.870 0.024 0.000 0.998 246 L CA -0.485 54.398 54.840 0.073 0.000 0.820 246 L CB 2.169 44.262 42.059 0.056 0.000 1.270 246 L HN 0.017 nan 8.230 nan 0.000 0.415 247 K N 1.398 121.806 120.400 0.014 0.000 2.063 247 K HA -0.195 4.119 4.320 -0.011 0.000 0.208 247 K C 0.904 177.491 176.600 -0.022 0.000 1.048 247 K CA 1.855 58.140 56.287 -0.003 0.000 0.928 247 K CB 0.258 32.755 32.500 -0.005 0.000 0.713 247 K HN 0.651 nan 8.250 nan 0.000 0.442 248 D N 0.818 121.197 120.400 -0.035 0.000 2.149 248 D HA -0.164 4.469 4.640 -0.011 0.000 0.198 248 D C 1.899 178.155 176.300 -0.073 0.000 0.990 248 D CA 0.933 54.898 54.000 -0.058 0.000 0.839 248 D CB -0.028 40.727 40.800 -0.074 0.000 0.948 248 D HN 0.223 nan 8.370 nan 0.000 0.460 249 I N 1.319 121.840 120.570 -0.082 0.000 2.163 249 I HA -0.191 3.973 4.170 -0.011 0.000 0.240 249 I C 1.748 177.836 176.117 -0.048 0.000 1.081 249 I CA 1.127 62.366 61.300 -0.102 0.000 1.353 249 I CB -0.955 36.949 38.000 -0.160 0.000 1.054 249 I HN -0.021 nan 8.210 nan 0.000 0.407 250 D N 1.073 121.455 120.400 -0.029 0.000 2.116 250 D HA -0.216 4.418 4.640 -0.011 0.000 0.193 250 D C 2.087 178.380 176.300 -0.012 0.000 0.998 250 D CA 1.571 55.563 54.000 -0.012 0.000 0.836 250 D CB -0.160 40.638 40.800 -0.003 0.000 0.951 250 D HN 0.521 nan 8.370 nan 0.000 0.449 251 E N -0.194 119.993 120.200 -0.021 0.000 2.102 251 E HA 0.075 4.419 4.350 -0.011 0.000 0.190 251 E C 2.367 178.947 176.600 -0.034 0.000 0.971 251 E CA 0.138 56.524 56.400 -0.025 0.000 0.821 251 E CB 0.116 29.800 29.700 -0.027 0.000 0.777 251 E HN 0.220 nan 8.360 nan 0.000 0.460 252 L N 0.465 121.662 121.223 -0.044 0.000 2.270 252 L HA 0.052 4.386 4.340 -0.011 0.000 0.210 252 L C 2.046 178.894 176.870 -0.037 0.000 1.104 252 L CA 0.648 55.455 54.840 -0.056 0.000 0.804 252 L CB 0.006 42.021 42.059 -0.073 0.000 0.937 252 L HN 0.128 nan 8.230 nan 0.000 0.450 253 I N -1.774 118.792 120.570 -0.006 0.000 3.393 253 I HA -0.056 4.107 4.170 -0.011 0.000 0.250 253 I C 2.290 178.463 176.117 0.094 0.000 1.122 253 I CA 0.448 61.786 61.300 0.064 0.000 1.484 253 I CB -0.319 37.736 38.000 0.092 0.000 1.468 253 I HN -0.053 nan 8.210 nan 0.000 0.461 254 T N 1.620 116.211 114.554 0.061 0.000 2.720 254 T HA -0.188 4.156 4.350 -0.011 0.000 0.268 254 T C 1.826 176.561 174.700 0.059 0.000 1.037 254 T CA 1.494 63.630 62.100 0.059 0.000 1.144 254 T CB -0.262 68.621 68.868 0.025 0.000 0.864 254 T HN 0.216 nan 8.240 nan 0.000 0.444 255 K N 0.942 121.362 120.400 0.033 0.000 2.103 255 K HA -0.049 4.264 4.320 -0.011 0.000 0.207 255 K C 2.728 179.353 176.600 0.041 0.000 1.048 255 K CA 1.399 57.701 56.287 0.026 0.000 0.930 255 K CB -0.160 32.341 32.500 0.001 0.000 0.716 255 K HN 0.213 nan 8.250 nan 0.000 0.444 256 S N 0.599 116.320 115.700 0.035 0.000 2.387 256 S HA -0.069 4.395 4.470 -0.011 0.000 0.226 256 S C 2.080 176.824 174.600 0.240 0.000 1.026 256 S CA 0.802 59.014 58.200 0.020 0.000 0.972 256 S CB -0.039 63.054 63.200 -0.177 0.000 0.814 256 S HN 0.031 nan 8.310 nan 0.000 0.477 257 V N 2.254 122.344 119.914 0.292 0.000 2.427 257 V HA -0.113 4.001 4.120 -0.011 0.000 0.248 257 V C 2.478 178.746 176.094 0.290 0.000 1.051 257 V CA 1.381 63.904 62.300 0.372 0.000 1.048 257 V CB -0.534 31.451 31.823 0.270 0.000 0.666 257 V HN 0.400 nan 8.190 nan 0.000 0.456 258 E N 0.283 120.581 120.200 0.163 0.000 2.160 258 E HA -0.234 4.110 4.350 -0.011 0.000 0.195 258 E C 2.100 178.787 176.600 0.145 0.000 0.991 258 E CA 1.201 57.668 56.400 0.111 0.000 0.810 258 E CB -0.152 29.586 29.700 0.063 0.000 0.742 258 E HN 0.724 nan 8.360 nan 0.000 0.466 259 E N 0.357 120.656 120.200 0.165 0.000 2.418 259 E HA -0.015 4.329 4.350 -0.011 0.000 0.197 259 E C 0.380 177.099 176.600 0.199 0.000 1.026 259 E CA 0.021 56.512 56.400 0.152 0.000 0.862 259 E CB 0.403 30.177 29.700 0.123 0.000 0.799 259 E HN -0.045 nan 8.360 nan 0.000 0.518 260 V N 2.415 122.502 119.914 0.288 0.000 2.607 260 V HA 0.047 4.160 4.120 -0.011 0.000 0.289 260 V C 0.319 176.607 176.094 0.324 0.000 1.053 260 V CA -0.763 61.704 62.300 0.277 0.000 0.996 260 V CB 1.343 33.332 31.823 0.276 0.000 0.995 260 V HN 0.160 nan 8.190 nan 0.000 0.476 261 N N 2.711 121.517 118.700 0.177 0.000 2.414 261 N HA 0.234 4.968 4.740 -0.011 0.000 0.256 261 N C -0.259 175.336 175.510 0.141 0.000 1.029 261 N CA -0.250 52.912 53.050 0.185 0.000 0.948 261 N CB 0.881 39.421 38.487 0.089 0.000 1.102 261 N HN 0.515 nan 8.380 nan 0.000 0.496 262 F N 2.388 122.345 119.950 0.012 0.000 2.692 262 F HA 0.259 4.781 4.527 -0.009 0.000 0.303 262 F C 2.014 177.801 175.800 -0.022 0.000 1.114 262 F CA -0.278 57.714 58.000 -0.013 0.000 1.361 262 F CB -0.443 38.571 39.000 0.023 0.000 1.063 262 F HN 0.642 nan 8.300 nan 0.000 0.550 263 A N 1.027 123.914 122.820 0.112 0.000 1.927 263 A HA -0.203 4.111 4.320 -0.011 0.000 0.220 263 A C -0.089 177.507 177.584 0.019 0.000 1.185 263 A CA 1.801 53.877 52.037 0.064 0.000 0.639 263 A CB -1.842 17.182 19.000 0.040 0.000 0.820 263 A HN 0.230 nan 8.150 nan 0.000 0.451 264 P HA -0.046 nan 4.420 nan 0.000 0.228 264 P C 0.680 177.940 177.300 -0.067 0.000 1.151 264 P CA 0.795 63.855 63.100 -0.067 0.000 0.770 264 P CB -0.012 31.613 31.700 -0.125 0.000 0.786 265 L N -1.191 119.997 121.223 -0.059 0.000 2.818 265 L HA 0.124 4.458 4.340 -0.011 0.000 0.243 265 L C 1.788 178.688 176.870 0.051 0.000 1.185 265 L CA 0.110 54.907 54.840 -0.072 0.000 0.988 265 L CB -0.389 41.508 42.059 -0.271 0.000 1.292 265 L HN 0.013 nan 8.230 nan 0.000 0.519 266 S N -1.078 114.662 115.700 0.067 0.000 2.440 266 S HA -0.203 4.260 4.470 -0.011 0.000 0.238 266 S C 1.456 176.109 174.600 0.089 0.000 1.010 266 S CA 1.175 59.429 58.200 0.090 0.000 0.972 266 S CB -0.106 63.135 63.200 0.069 0.000 0.774 266 S HN 0.556 nan 8.310 nan 0.000 0.501 267 E N 0.474 120.718 120.200 0.073 0.000 2.318 267 E HA 0.250 4.594 4.350 -0.011 0.000 0.193 267 E C 0.350 176.990 176.600 0.067 0.000 0.998 267 E CA 0.116 56.558 56.400 0.069 0.000 0.859 267 E CB 0.012 29.752 29.700 0.067 0.000 0.812 267 E HN 0.544 nan 8.360 nan 0.000 0.492 268 L N 1.025 122.299 121.223 0.086 0.000 2.400 268 L HA 0.329 4.662 4.340 -0.011 0.000 0.264 268 L C 0.420 177.461 176.870 0.286 0.000 1.061 268 L CA -0.717 54.190 54.840 0.111 0.000 0.799 268 L CB 0.751 42.844 42.059 0.057 0.000 1.240 268 L HN -0.073 nan 8.230 nan 0.000 0.461 269 E N 0.487 120.831 120.200 0.240 0.000 2.256 269 E HA 0.337 4.681 4.350 -0.011 0.000 0.267 269 E C -1.582 175.021 176.600 0.004 0.000 0.892 269 E CA -0.573 55.922 56.400 0.158 0.000 0.775 269 E CB 2.952 32.705 29.700 0.087 0.000 1.207 269 E HN 0.267 nan 8.360 nan 0.000 0.420 270 F N 2.415 122.119 119.950 -0.410 0.000 2.361 270 F HA 0.301 4.819 4.527 -0.014 0.000 0.364 270 F C -0.892 174.760 175.800 -0.248 0.000 1.117 270 F CA -0.673 56.940 58.000 -0.646 0.000 1.071 270 F CB 0.700 39.046 39.000 -1.091 0.000 1.188 270 F HN 0.066 nan 8.300 nan 0.000 0.464 271 V N 8.002 127.536 119.914 -0.634 0.000 2.435 271 V HA 0.427 4.541 4.120 -0.011 0.000 0.290 271 V C -0.741 174.921 176.094 -0.721 0.000 1.030 271 V CA -0.557 61.431 62.300 -0.520 0.000 0.881 271 V CB 0.928 32.532 31.823 -0.365 0.000 0.983 271 V HN 0.714 nan 8.190 nan 0.000 0.445 272 Y N 1.864 121.824 120.300 -0.566 0.000 2.677 272 Y HA 0.864 5.400 4.550 -0.024 0.000 0.334 272 Y C -0.516 175.194 175.900 -0.317 0.000 1.154 272 Y CA -1.243 56.526 58.100 -0.552 0.000 1.070 272 Y CB 1.649 39.786 38.460 -0.538 0.000 1.294 272 Y HN 0.343 nan 8.280 nan 0.000 0.475 273 S N 0.412 116.089 115.700 -0.038 0.000 2.536 273 S HA 0.741 5.205 4.470 -0.011 0.000 0.287 273 S C -1.223 173.450 174.600 0.123 0.000 1.101 273 S CA -0.641 57.520 58.200 -0.064 0.000 0.950 273 S CB 1.841 64.882 63.200 -0.264 0.000 1.056 273 S HN 0.866 nan 8.310 nan 0.000 0.481 274 T N 2.308 116.868 114.554 0.009 0.000 2.982 274 T HA 0.496 4.840 4.350 -0.011 0.000 0.321 274 T C -2.504 172.030 174.700 -0.277 0.000 1.229 274 T CA -1.621 60.338 62.100 -0.236 0.000 1.044 274 T CB 1.741 70.577 68.868 -0.054 0.000 1.184 274 T HN 0.297 nan 8.240 nan 0.000 0.477 275 P HA 0.114 nan 4.420 nan 0.000 0.245 275 P C 0.551 177.806 177.300 -0.075 0.000 1.212 275 P CA 0.011 62.970 63.100 -0.235 0.000 0.774 275 P CB 0.070 31.613 31.700 -0.261 0.000 0.999 276 S N 0.802 116.481 115.700 -0.036 0.000 2.544 276 S HA 0.023 4.487 4.470 -0.011 0.000 0.290 276 S C 1.191 175.907 174.600 0.193 0.000 1.276 276 S CA -0.143 58.174 58.200 0.195 0.000 1.075 276 S CB 0.161 63.524 63.200 0.271 0.000 0.849 276 S HN 0.038 nan 8.310 nan 0.000 0.494 277 K N 3.695 124.219 120.400 0.206 0.000 2.432 277 K HA 0.025 4.338 4.320 -0.011 0.000 0.196 277 K C 0.456 176.971 176.600 -0.141 0.000 1.038 277 K CA 0.962 57.231 56.287 -0.031 0.000 0.986 277 K CB -0.023 32.362 32.500 -0.192 0.000 0.782 277 K HN 0.658 nan 8.250 nan 0.000 0.485 278 F N 0.466 120.483 119.950 0.112 0.000 2.746 278 F HA 0.123 4.655 4.527 0.008 0.000 0.297 278 F C 0.722 176.597 175.800 0.126 0.000 1.113 278 F CA -0.263 57.806 58.000 0.114 0.000 1.367 278 F CB 0.271 39.355 39.000 0.140 0.000 1.111 278 F HN -0.106 nan 8.300 nan 0.000 0.590 279 Q N 1.262 121.240 119.800 0.296 0.000 2.325 279 Q HA 0.352 4.685 4.340 -0.011 0.000 0.270 279 Q C -0.266 175.834 176.000 0.167 0.000 1.020 279 Q CA -0.779 55.163 55.803 0.232 0.000 0.785 279 Q CB 1.444 30.335 28.738 0.255 0.000 1.259 279 Q HN 0.151 nan 8.270 nan 0.000 0.452 280 S N 2.521 118.296 115.700 0.124 0.000 2.564 280 S HA 0.776 5.240 4.470 -0.011 0.000 0.278 280 S C 0.049 174.665 174.600 0.025 0.000 1.333 280 S CA 0.206 58.446 58.200 0.066 0.000 1.048 280 S CB 0.819 64.048 63.200 0.048 0.000 0.900 280 S HN 0.908 nan 8.310 nan 0.000 0.505 281 S N 1.844 117.529 115.700 -0.025 0.000 2.815 281 S HA 0.868 5.332 4.470 -0.011 0.000 0.296 281 S C 0.537 175.092 174.600 -0.074 0.000 1.224 281 S CA -0.321 57.781 58.200 -0.163 0.000 0.938 281 S CB 0.127 63.239 63.200 -0.148 0.000 1.285 281 S HN 2.368 nan 8.310 nan 0.000 0.549 282 G N 0.846 109.573 108.800 -0.122 0.000 2.575 282 G HA2 -0.161 3.793 3.960 -0.011 0.000 0.267 282 G HA3 -0.161 3.793 3.960 -0.011 0.000 0.267 282 G C 0.592 175.683 174.900 0.319 0.000 1.264 282 G CA 0.568 45.691 45.100 0.038 0.000 0.935 282 G HN 1.692 nan 8.290 nan 0.000 0.568 283 L N -0.359 121.163 121.223 0.498 0.000 1.990 283 L HA -0.005 4.328 4.340 -0.011 0.000 0.213 283 L C 2.769 179.823 176.870 0.307 0.000 1.072 283 L CA 3.189 58.283 54.840 0.424 0.000 0.755 283 L CB -0.982 41.198 42.059 0.202 0.000 0.889 283 L HN 0.913 nan 8.230 nan 0.000 0.432 284 L N -0.825 120.509 121.223 0.185 0.000 1.990 284 L HA -0.257 4.076 4.340 -0.011 0.000 0.213 284 L C 2.753 179.734 176.870 0.185 0.000 1.072 284 L CA 2.351 57.280 54.840 0.150 0.000 0.755 284 L CB -1.210 40.897 42.059 0.080 0.000 0.889 284 L HN 0.527 nan 8.230 nan 0.000 0.432 285 S N -1.661 114.116 115.700 0.128 0.000 2.368 285 S HA -0.219 4.244 4.470 -0.011 0.000 0.224 285 S C 2.027 176.693 174.600 0.111 0.000 1.029 285 S CA 1.223 59.463 58.200 0.067 0.000 0.988 285 S CB -0.659 62.513 63.200 -0.048 0.000 0.838 285 S HN 0.506 nan 8.310 nan 0.000 0.462 286 F N 1.384 121.350 119.950 0.027 0.000 2.134 286 F HA -0.029 4.489 4.527 -0.014 0.000 0.299 286 F C 1.947 177.741 175.800 -0.010 0.000 1.097 286 F CA 1.456 59.456 58.000 -0.000 0.000 1.264 286 F CB -1.112 37.972 39.000 0.139 0.000 1.001 286 F HN 0.438 nan 8.300 nan 0.000 0.479 287 Y N 1.127 121.420 120.300 -0.012 0.000 2.097 287 Y HA -0.294 4.248 4.550 -0.013 0.000 0.282 287 Y C 2.243 178.047 175.900 -0.161 0.000 1.152 287 Y CA 2.438 60.500 58.100 -0.063 0.000 1.136 287 Y CB -0.996 37.516 38.460 0.086 0.000 0.975 287 Y HN 0.158 nan 8.280 nan 0.000 0.498 288 N N 0.109 118.711 118.700 -0.163 0.000 2.104 288 N HA -0.248 4.486 4.740 -0.011 0.000 0.190 288 N C 1.881 177.207 175.510 -0.307 0.000 1.024 288 N CA 1.429 54.327 53.050 -0.253 0.000 0.853 288 N CB -0.257 38.198 38.487 -0.054 0.000 1.008 288 N HN 0.344 nan 8.380 nan 0.000 0.424 289 K N 1.371 121.605 120.400 -0.276 0.000 2.057 289 K HA -0.079 4.235 4.320 -0.011 0.000 0.207 289 K C 1.896 178.248 176.600 -0.414 0.000 1.049 289 K CA 0.892 57.008 56.287 -0.286 0.000 0.931 289 K CB -0.033 32.339 32.500 -0.214 0.000 0.714 289 K HN 0.134 nan 8.250 nan 0.000 0.440 290 L N 0.867 121.719 121.223 -0.618 0.000 2.141 290 L HA -0.158 4.176 4.340 -0.011 0.000 0.209 290 L C 2.431 179.036 176.870 -0.441 0.000 1.094 290 L CA 0.899 55.353 54.840 -0.643 0.000 0.763 290 L CB -0.344 41.122 42.059 -0.989 0.000 0.908 290 L HN 0.250 nan 8.230 nan 0.000 0.437 291 E N 0.365 120.273 120.200 -0.488 0.000 2.028 291 E HA -0.243 4.100 4.350 -0.011 0.000 0.191 291 E C 2.069 178.517 176.600 -0.254 0.000 0.988 291 E CA 1.066 57.238 56.400 -0.381 0.000 0.799 291 E CB -0.123 29.285 29.700 -0.487 0.000 0.755 291 E HN 0.373 nan 8.360 nan 0.000 0.447 292 K N 0.859 121.109 120.400 -0.250 0.000 2.103 292 K HA -0.087 4.226 4.320 -0.011 0.000 0.207 292 K C 2.111 178.596 176.600 -0.191 0.000 1.048 292 K CA 0.825 57.002 56.287 -0.183 0.000 0.930 292 K CB -0.045 32.359 32.500 -0.160 0.000 0.716 292 K HN 0.054 nan 8.250 nan 0.000 0.444 293 L N 0.623 121.684 121.223 -0.271 0.000 2.492 293 L HA 0.038 4.371 4.340 -0.011 0.000 0.223 293 L C 1.436 178.155 176.870 -0.251 0.000 1.132 293 L CA -0.295 54.326 54.840 -0.365 0.000 0.850 293 L CB 0.092 41.720 42.059 -0.718 0.000 0.966 293 L HN 0.098 nan 8.230 nan 0.000 0.454 302 T N -0.145 114.404 114.554 -0.009 0.000 3.310 302 T HA 0.473 4.816 4.350 -0.011 0.000 0.420 302 T C -1.817 172.865 174.700 -0.031 0.000 1.653 302 T CA 0.218 62.309 62.100 -0.015 0.000 1.062 302 T CB -0.084 68.779 68.868 -0.008 0.000 1.637 302 T HN 0.529 nan 8.240 nan 0.000 0.466 303 A N 4.820 127.607 122.820 -0.056 0.000 2.454 303 A HA 0.635 4.949 4.320 -0.011 0.000 0.260 303 A C 0.178 177.646 177.584 -0.192 0.000 1.106 303 A CA -0.180 51.771 52.037 -0.142 0.000 0.780 303 A CB 0.253 19.151 19.000 -0.171 0.000 1.044 303 A HN 0.532 nan 8.150 nan 0.000 0.498 304 K N 3.731 124.031 120.400 -0.165 0.000 2.281 304 K HA 0.267 4.581 4.320 -0.011 0.000 0.272 304 K C -0.737 175.821 176.600 -0.069 0.000 1.048 304 K CA -0.169 56.117 56.287 -0.002 0.000 0.898 304 K CB 0.679 33.289 32.500 0.183 0.000 1.128 304 K HN 0.734 nan 8.250 nan 0.000 0.460 305 H N 2.854 121.949 119.070 0.042 0.000 2.517 305 H HA 0.228 4.777 4.556 -0.011 0.000 0.317 305 H C -0.692 174.685 175.328 0.081 0.000 1.080 305 H CA -0.303 55.825 56.048 0.133 0.000 1.301 305 H CB 0.771 30.443 29.762 -0.149 0.000 1.425 305 H HN 0.410 nan 8.280 nan 0.000 0.471 306 Y N 2.924 123.501 120.300 0.462 0.000 2.363 306 Y HA 0.223 4.766 4.550 -0.011 0.000 0.325 306 Y C -0.184 176.118 175.900 0.670 0.000 0.984 306 Y CA -0.448 57.899 58.100 0.411 0.000 1.248 306 Y CB 1.494 39.989 38.460 0.058 0.000 1.116 306 Y HN 0.443 nan 8.280 nan 0.000 0.470 307 L N 3.873 125.427 121.223 0.552 0.000 2.325 307 L HA 0.827 5.160 4.340 -0.011 0.000 0.278 307 L C -1.105 175.819 176.870 0.090 0.000 1.023 307 L CA -0.550 54.427 54.840 0.229 0.000 0.811 307 L CB 1.220 42.943 42.059 -0.560 0.000 1.249 307 L HN 0.798 nan 8.230 nan 0.000 0.431 308 C N 4.913 124.069 119.300 -0.239 0.000 2.482 308 C HA 0.490 4.944 4.460 -0.011 0.000 0.317 308 C C -0.909 173.787 174.990 -0.489 0.000 1.197 308 C CA -0.429 58.177 59.018 -0.687 0.000 1.432 308 C CB 1.545 28.414 27.740 -1.452 0.000 2.062 308 C HN 0.884 nan 8.230 nan 0.000 0.471 309 Q N 4.192 123.741 119.800 -0.418 0.000 2.327 309 Q HA 0.557 4.890 4.340 -0.011 0.000 0.270 309 Q C -1.030 174.912 176.000 -0.097 0.000 1.022 309 Q CA 0.258 55.940 55.803 -0.202 0.000 0.773 309 Q CB 1.990 30.654 28.738 -0.125 0.000 1.251 309 Q HN 0.910 nan 8.270 nan 0.000 0.457 310 T N 0.861 115.437 114.554 0.036 0.000 2.900 310 T HA 0.377 4.720 4.350 -0.011 0.000 0.303 310 T C 0.620 175.522 174.700 0.337 0.000 1.142 310 T CA 0.057 62.224 62.100 0.112 0.000 1.007 310 T CB 1.292 70.182 68.868 0.037 0.000 1.156 310 T HN 0.558 nan 8.240 nan 0.000 0.490 311 S N 1.324 117.178 115.700 0.257 0.000 2.503 311 S HA 0.317 4.781 4.470 -0.011 0.000 0.217 311 S C 0.588 175.490 174.600 0.504 0.000 0.999 311 S CA -0.268 58.103 58.200 0.285 0.000 0.914 311 S CB 0.210 63.310 63.200 -0.167 0.000 0.782 311 S HN 0.468 nan 8.310 nan 0.000 0.520 312 S N 0.795 116.735 115.700 0.399 0.000 2.536 312 S HA 0.652 5.115 4.470 -0.011 0.000 0.287 312 S C -0.961 173.760 174.600 0.202 0.000 1.101 312 S CA -0.721 57.712 58.200 0.388 0.000 0.950 312 S CB 1.517 64.888 63.200 0.285 0.000 1.056 312 S HN 0.320 nan 8.310 nan 0.000 0.481 313 I N 2.502 123.120 120.570 0.080 0.000 2.411 313 I HA 0.388 4.552 4.170 -0.011 0.000 0.284 313 I C 0.932 177.092 176.117 0.071 0.000 1.012 313 I CA -0.591 60.634 61.300 -0.125 0.000 1.119 313 I CB 1.388 38.908 38.000 -0.800 0.000 1.261 313 I HN 0.740 nan 8.210 nan 0.000 0.448 314 G N 4.029 112.898 108.800 0.115 0.000 2.664 314 G HA2 0.336 4.290 3.960 -0.011 0.000 0.242 314 G HA3 0.336 4.290 3.960 -0.011 0.000 0.242 314 G C 0.365 175.388 174.900 0.205 0.000 1.225 314 G CA -0.207 44.982 45.100 0.147 0.000 0.849 314 G HN 0.596 nan 8.290 nan 0.000 0.581 315 T N -1.393 113.212 114.554 0.084 0.000 2.770 315 T HA 0.448 4.791 4.350 -0.011 0.000 0.281 315 T C 1.046 175.542 174.700 -0.340 0.000 0.981 315 T CA -0.042 61.969 62.100 -0.149 0.000 0.955 315 T CB 0.920 69.688 68.868 -0.166 0.000 1.060 315 T HN 0.675 nan 8.240 nan 0.000 0.531 316 S N -0.731 114.460 115.700 -0.848 0.000 2.550 316 S HA 0.018 4.481 4.470 -0.011 0.000 0.285 316 S C 1.234 175.719 174.600 -0.192 0.000 1.326 316 S CA -0.577 57.321 58.200 -0.504 0.000 1.037 316 S CB -0.556 62.356 63.200 -0.481 0.000 0.838 316 S HN 0.586 nan 8.310 nan 0.000 0.519 317 L N 2.785 123.948 121.223 -0.101 0.000 2.395 317 L HA 0.108 4.442 4.340 -0.011 0.000 0.218 317 L C 1.008 177.832 176.870 -0.076 0.000 1.130 317 L CA 0.312 55.111 54.840 -0.068 0.000 0.826 317 L CB -0.445 41.587 42.059 -0.046 0.000 0.941 317 L HN 0.717 nan 8.230 nan 0.000 0.451 318 S N -1.683 113.963 115.700 -0.091 0.000 2.569 318 S HA 0.479 4.943 4.470 -0.011 0.000 0.280 318 S C 0.259 174.811 174.600 -0.080 0.000 1.111 318 S CA -0.978 57.178 58.200 -0.073 0.000 0.887 318 S CB 2.134 65.301 63.200 -0.055 0.000 1.095 318 S HN 0.005 nan 8.310 nan 0.000 0.476 319 R N 1.232 121.694 120.500 -0.064 0.000 2.161 319 R HA 0.383 4.717 4.340 -0.011 0.000 0.213 319 R C 2.060 178.336 176.300 -0.040 0.000 1.055 319 R CA 1.167 57.232 56.100 -0.059 0.000 0.996 319 R CB -0.879 29.391 30.300 -0.051 0.000 0.901 319 R HN 0.711 nan 8.270 nan 0.000 0.456 320 A N 0.945 123.746 122.820 -0.032 0.000 1.903 320 A HA 0.145 4.459 4.320 -0.011 0.000 0.213 320 A C 0.820 178.398 177.584 -0.011 0.000 1.185 320 A CA 0.632 52.657 52.037 -0.019 0.000 0.628 320 A CB 0.065 19.055 19.000 -0.016 0.000 0.830 320 A HN 0.117 nan 8.150 nan 0.000 0.446 321 R N -0.204 120.286 120.500 -0.017 0.000 2.902 321 R HA 0.487 4.820 4.340 -0.011 0.000 0.258 321 R C -1.636 174.657 176.300 -0.011 0.000 1.071 321 R CA -0.817 55.280 56.100 -0.005 0.000 1.024 321 R CB 0.756 31.054 30.300 -0.003 0.000 1.184 321 R HN 0.056 nan 8.270 nan 0.000 0.492 322 D N 2.034 122.449 120.400 0.024 0.000 2.411 322 D HA 0.164 4.797 4.640 -0.011 0.000 0.225 322 D C -0.849 175.382 176.300 -0.114 0.000 1.156 322 D CA 0.132 54.186 54.000 0.089 0.000 0.874 322 D CB 0.914 41.828 40.800 0.190 0.000 1.034 322 D HN 0.332 nan 8.370 nan 0.000 0.502 323 E N 1.621 121.714 120.200 -0.178 0.000 2.265 323 E HA 0.187 4.531 4.350 -0.011 0.000 0.262 323 E C -0.570 175.917 176.600 -0.187 0.000 0.889 323 E CA -0.754 55.273 56.400 -0.621 0.000 0.789 323 E CB 2.180 31.665 29.700 -0.358 0.000 1.221 323 E HN 0.211 nan 8.360 nan 0.000 0.414 324 N N 3.672 122.262 118.700 -0.183 0.000 2.473 324 N HA 0.081 4.815 4.740 -0.011 0.000 0.291 324 N C 0.738 176.311 175.510 0.104 0.000 1.083 324 N CA -0.295 52.830 53.050 0.124 0.000 0.951 324 N CB 1.496 39.987 38.487 0.006 0.000 1.164 324 N HN 0.429 nan 8.380 nan 0.000 0.480 325 L N 5.207 126.501 121.223 0.119 0.000 2.043 325 L HA -0.115 4.218 4.340 -0.011 0.000 0.212 325 L C 1.903 178.841 176.870 0.114 0.000 1.075 325 L CA 1.754 56.645 54.840 0.085 0.000 0.752 325 L CB -0.637 41.478 42.059 0.092 0.000 0.891 325 L HN 0.721 nan 8.230 nan 0.000 0.432 326 W N -0.248 120.997 121.300 -0.092 0.000 2.444 326 W HA -0.217 4.434 4.660 -0.014 0.000 0.308 326 W C 2.416 178.845 176.519 -0.150 0.000 1.183 326 W CA 1.823 59.103 57.345 -0.108 0.000 1.340 326 W CB -0.188 29.238 29.460 -0.056 0.000 1.138 326 W HN 0.400 nan 8.180 nan 0.000 0.510 327 T N -2.373 112.118 114.554 -0.104 0.000 2.857 327 T HA -0.193 4.150 4.350 -0.011 0.000 0.266 327 T C 1.162 175.648 174.700 -0.356 0.000 1.048 327 T CA 1.568 63.419 62.100 -0.414 0.000 1.139 327 T CB -0.700 67.526 68.868 -1.070 0.000 0.874 327 T HN 0.145 nan 8.240 nan 0.000 0.455 328 H N -0.695 118.227 119.070 -0.247 0.000 2.592 328 H HA 0.531 5.080 4.556 -0.011 0.000 0.265 328 H C 1.424 176.661 175.328 -0.153 0.000 0.955 328 H CA 0.365 56.323 56.048 -0.150 0.000 1.175 328 H CB 0.527 30.234 29.762 -0.091 0.000 1.433 328 H HN 0.257 nan 8.280 nan 0.000 0.537 329 L N -1.400 119.767 121.223 -0.094 0.000 2.691 329 L HA 0.231 4.565 4.340 -0.011 0.000 0.185 329 L C 1.656 178.297 176.870 -0.381 0.000 1.081 329 L CA 0.743 55.470 54.840 -0.189 0.000 0.865 329 L CB -0.312 41.666 42.059 -0.134 0.000 1.370 329 L HN 0.048 nan 8.230 nan 0.000 0.488 330 M N -0.335 118.995 119.600 -0.449 0.000 2.059 330 M HA -0.190 4.284 4.480 -0.011 0.000 0.259 330 M C 2.191 177.756 176.300 -1.224 0.000 1.072 330 M CA 2.258 57.036 55.300 -0.869 0.000 1.117 330 M CB -0.472 31.812 32.600 -0.526 0.000 1.320 330 M HN 0.227 nan 8.290 nan 0.000 0.408 331 I N -0.334 119.655 120.570 -0.968 0.000 2.163 331 I HA -0.218 3.946 4.170 -0.011 0.000 0.243 331 I C -0.641 175.070 176.117 -0.676 0.000 1.085 331 I CA 1.520 62.225 61.300 -0.992 0.000 1.347 331 I CB -1.760 35.654 38.000 -0.976 0.000 1.044 331 I HN 0.149 nan 8.210 nan 0.000 0.408 332 P HA -0.167 nan 4.420 nan 0.000 0.215 332 P C 1.963 179.107 177.300 -0.260 0.000 1.153 332 P CA 1.462 64.393 63.100 -0.282 0.000 0.853 332 P CB 0.050 31.638 31.700 -0.188 0.000 0.788 333 L N -2.226 118.786 121.223 -0.352 0.000 2.017 333 L HA -0.157 4.176 4.340 -0.011 0.000 0.208 333 L C 2.456 179.391 176.870 0.108 0.000 1.073 333 L CA 1.593 56.285 54.840 -0.246 0.000 0.745 333 L CB -0.883 40.881 42.059 -0.491 0.000 0.894 333 L HN -0.030 nan 8.230 nan 0.000 0.432 334 F N -0.064 119.838 119.950 -0.080 0.000 2.171 334 F HA -0.237 4.282 4.527 -0.014 0.000 0.300 334 F C 2.779 178.526 175.800 -0.089 0.000 1.090 334 F CA 1.208 59.172 58.000 -0.059 0.000 1.293 334 F CB -0.606 38.311 39.000 -0.137 0.000 1.013 334 F HN 0.273 nan 8.300 nan 0.000 0.486 335 T N -3.282 111.248 114.554 -0.041 0.000 3.043 335 T HA 0.304 4.647 4.350 -0.011 0.000 0.263 335 T C 1.730 176.427 174.700 -0.005 0.000 1.094 335 T CA 0.817 62.883 62.100 -0.056 0.000 1.127 335 T CB 0.361 69.108 68.868 -0.200 0.000 0.905 335 T HN 0.466 nan 8.240 nan 0.000 0.490 336 G N 1.033 109.839 108.800 0.010 0.000 2.201 336 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.212 336 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.212 336 G C 0.843 175.736 174.900 -0.012 0.000 0.994 336 G CA 0.093 45.209 45.100 0.026 0.000 0.644 336 G HN 0.521 nan 8.290 nan 0.000 0.508 337 I N 0.931 121.472 120.570 -0.049 0.000 2.315 337 I HA -0.058 4.105 4.170 -0.011 0.000 0.251 337 I C 1.737 177.826 176.117 -0.046 0.000 1.125 337 I CA 2.081 63.352 61.300 -0.048 0.000 1.392 337 I CB -0.239 37.725 38.000 -0.061 0.000 1.065 337 I HN 0.635 nan 8.210 nan 0.000 0.424 338 M N -2.097 117.465 119.600 -0.064 0.000 2.631 338 M HA 0.629 5.103 4.480 -0.011 0.000 0.288 338 M C -0.801 175.456 176.300 -0.071 0.000 1.260 338 M CA -0.534 54.724 55.300 -0.071 0.000 0.842 338 M CB 2.559 35.100 32.600 -0.099 0.000 1.743 338 M HN -0.317 nan 8.290 nan 0.000 0.461 354 L N 5.820 127.055 121.223 0.020 0.000 2.473 354 L HA 0.329 4.663 4.340 -0.011 0.000 0.268 354 L C -2.080 174.824 176.870 0.056 0.000 1.215 354 L CA -1.477 53.374 54.840 0.019 0.000 0.823 354 L CB -0.069 41.987 42.059 -0.004 0.000 1.099 354 L HN 0.224 nan 8.230 nan 0.000 0.483 355 P HA 0.061 nan 4.420 nan 0.000 0.272 355 P C 0.517 177.847 177.300 0.051 0.000 1.223 355 P CA -0.154 62.977 63.100 0.052 0.000 0.784 355 P CB 0.617 32.327 31.700 0.017 0.000 0.923 356 T N 0.616 115.235 114.554 0.109 0.000 2.624 356 T HA -0.192 4.152 4.350 -0.011 0.000 0.268 356 T C 1.532 176.174 174.700 -0.098 0.000 1.041 356 T CA 1.632 63.786 62.100 0.091 0.000 1.159 356 T CB -0.726 68.249 68.868 0.178 0.000 0.863 356 T HN 0.476 nan 8.240 nan 0.000 0.434 357 N N 0.963 119.609 118.700 -0.089 0.000 2.104 357 N HA -0.061 4.673 4.740 -0.011 0.000 0.190 357 N C 2.199 177.636 175.510 -0.122 0.000 1.024 357 N CA 1.180 54.151 53.050 -0.132 0.000 0.853 357 N CB -0.454 37.981 38.487 -0.088 0.000 1.008 357 N HN 0.308 nan 8.380 nan 0.000 0.424 358 S N 1.141 116.795 115.700 -0.076 0.000 2.368 358 S HA -0.071 4.393 4.470 -0.011 0.000 0.225 358 S C 1.961 176.521 174.600 -0.068 0.000 1.030 358 S CA 0.594 58.760 58.200 -0.057 0.000 0.999 358 S CB -0.203 62.978 63.200 -0.032 0.000 0.844 358 S HN 0.129 nan 8.310 nan 0.000 0.459 359 L N 1.606 122.770 121.223 -0.100 0.000 2.056 359 L HA 0.056 4.389 4.340 -0.011 0.000 0.207 359 L C 2.027 178.765 176.870 -0.219 0.000 1.078 359 L CA 1.385 56.155 54.840 -0.116 0.000 0.749 359 L CB -0.783 41.161 42.059 -0.192 0.000 0.901 359 L HN 0.314 nan 8.230 nan 0.000 0.433 360 I N -0.521 119.821 120.570 -0.380 0.000 2.264 360 I HA -0.322 3.842 4.170 -0.011 0.000 0.248 360 I C 2.021 178.028 176.117 -0.184 0.000 1.111 360 I CA 0.984 62.007 61.300 -0.460 0.000 1.382 360 I CB -0.406 37.278 38.000 -0.527 0.000 1.060 360 I HN 0.383 nan 8.210 nan 0.000 0.418 361 N N 0.560 119.189 118.700 -0.117 0.000 2.106 361 N HA -0.148 4.586 4.740 -0.011 0.000 0.188 361 N C 1.755 177.268 175.510 0.006 0.000 1.029 361 N CA 1.046 54.063 53.050 -0.054 0.000 0.848 361 N CB -0.287 38.169 38.487 -0.051 0.000 1.007 361 N HN 0.315 nan 8.380 nan 0.000 0.423 362 E N 0.647 120.869 120.200 0.037 0.000 2.070 362 E HA -0.177 4.167 4.350 -0.011 0.000 0.197 362 E C 1.915 178.596 176.600 0.135 0.000 1.004 362 E CA 0.979 57.426 56.400 0.079 0.000 0.805 362 E CB -0.481 29.280 29.700 0.103 0.000 0.744 362 E HN 0.432 nan 8.360 nan 0.000 0.451 363 Y N 1.502 121.760 120.300 -0.069 0.000 2.128 363 Y HA -0.185 4.358 4.550 -0.012 0.000 0.284 363 Y C 2.812 178.679 175.900 -0.056 0.000 1.154 363 Y CA 1.225 59.291 58.100 -0.057 0.000 1.149 363 Y CB -0.780 37.651 38.460 -0.048 0.000 0.976 363 Y HN -0.039 nan 8.280 nan 0.000 0.505 364 S N -0.222 115.540 115.700 0.102 0.000 2.353 364 S HA -0.262 4.202 4.470 -0.011 0.000 0.222 364 S C 1.921 176.526 174.600 0.009 0.000 1.035 364 S CA 1.623 59.840 58.200 0.028 0.000 1.025 364 S CB -0.469 62.727 63.200 -0.007 0.000 0.902 364 S HN 0.539 nan 8.310 nan 0.000 0.440 365 Q N 0.385 120.190 119.800 0.007 0.000 2.170 365 Q HA -0.031 4.303 4.340 -0.011 0.000 0.203 365 Q C 2.070 178.063 176.000 -0.010 0.000 0.976 365 Q CA 1.064 56.865 55.803 -0.004 0.000 0.858 365 Q CB -0.145 28.590 28.738 -0.004 0.000 0.907 365 Q HN 0.425 nan 8.270 nan 0.000 0.433 366 R N 0.222 120.713 120.500 -0.015 0.000 2.300 366 R HA 0.084 4.417 4.340 -0.011 0.000 0.199 366 R C 0.023 176.295 176.300 -0.046 0.000 0.920 366 R CA 0.099 56.179 56.100 -0.034 0.000 1.046 366 R CB 0.333 30.598 30.300 -0.059 0.000 0.984 366 R HN 0.051 nan 8.270 nan 0.000 0.493 367 K N 0.554 120.929 120.400 -0.041 0.000 3.167 367 K HA -0.165 4.149 4.320 -0.011 0.000 0.272 367 K C -0.705 175.837 176.600 -0.097 0.000 1.137 367 K CA 0.454 56.707 56.287 -0.056 0.000 0.800 367 K CB -1.680 30.786 32.500 -0.057 0.000 1.253 367 K HN 0.250 nan 8.250 nan 0.000 0.497 368 I N 1.291 121.789 120.570 -0.120 0.000 2.441 368 I HA 0.095 4.258 4.170 -0.011 0.000 0.287 368 I C 0.495 176.555 176.117 -0.096 0.000 1.049 368 I CA -0.082 61.101 61.300 -0.196 0.000 1.381 368 I CB 0.969 38.627 38.000 -0.569 0.000 1.409 368 I HN 0.061 nan 8.210 nan 0.000 0.523 369 K N 8.930 129.315 120.400 -0.026 0.000 2.507 369 K HA 0.453 4.767 4.320 -0.011 0.000 0.253 369 K C -2.633 174.095 176.600 0.213 0.000 0.969 369 K CA -1.682 54.639 56.287 0.055 0.000 0.908 369 K CB 1.682 34.184 32.500 0.003 0.000 1.127 369 K HN 0.227 nan 8.250 nan 0.000 0.437 370 P HA 0.208 nan 4.420 nan 0.000 0.288 370 P C -1.460 176.007 177.300 0.279 0.000 1.267 370 P CA -0.342 62.957 63.100 0.331 0.000 0.815 370 P CB 0.749 32.617 31.700 0.280 0.000 0.989 371 Y N 1.678 122.203 120.300 0.375 0.000 2.442 371 Y HA 0.587 5.130 4.550 -0.011 0.000 0.344 371 Y C 0.317 176.311 175.900 0.157 0.000 0.976 371 Y CA -1.001 57.200 58.100 0.167 0.000 1.040 371 Y CB 2.522 40.846 38.460 -0.227 0.000 1.228 371 Y HN 0.108 nan 8.280 nan 0.000 0.451 372 I N 4.810 125.549 120.570 0.281 0.000 2.497 372 I HA 0.350 4.513 4.170 -0.011 0.000 0.284 372 I C -0.963 175.294 176.117 0.234 0.000 1.060 372 I CA -0.530 60.832 61.300 0.103 0.000 1.071 372 I CB 1.639 39.657 38.000 0.029 0.000 1.216 372 I HN 0.524 nan 8.210 nan 0.000 0.442 373 I N 6.501 127.119 120.570 0.080 0.000 2.312 373 I HA 0.343 4.507 4.170 -0.011 0.000 0.291 373 I C -0.822 175.458 176.117 0.273 0.000 1.031 373 I CA -0.168 61.200 61.300 0.113 0.000 1.293 373 I CB 0.773 38.639 38.000 -0.224 0.000 1.403 373 I HN 0.390 nan 8.210 nan 0.000 0.484 374 F N 9.174 129.238 119.950 0.190 0.000 2.628 374 F HA 0.507 5.027 4.527 -0.011 0.000 0.309 374 F C -2.472 173.460 175.800 0.220 0.000 1.108 374 F CA -2.000 56.131 58.000 0.218 0.000 0.971 374 F CB 2.181 41.318 39.000 0.228 0.000 1.279 374 F HN 0.222 nan 8.300 nan 0.000 0.441 375 P HA 0.117 nan 4.420 nan 0.000 0.268 375 P C -0.478 176.846 177.300 0.040 0.000 1.204 375 P CA 0.055 62.944 63.100 -0.352 0.000 0.768 375 P CB 0.894 32.077 31.700 -0.862 0.000 0.842 376 T N -0.798 113.729 114.554 -0.044 0.000 2.847 376 T HA 0.181 4.525 4.350 -0.011 0.000 0.279 376 T C 1.252 176.038 174.700 0.145 0.000 0.984 376 T CA -0.512 61.609 62.100 0.035 0.000 0.988 376 T CB 0.846 69.569 68.868 -0.241 0.000 1.040 376 T HN 0.375 nan 8.240 nan 0.000 0.528 377 E N -0.173 120.197 120.200 0.283 0.000 2.077 377 E HA -0.184 4.159 4.350 -0.011 0.000 0.193 377 E C 2.133 178.904 176.600 0.285 0.000 0.989 377 E CA 0.729 57.406 56.400 0.461 0.000 0.800 377 E CB -0.063 29.871 29.700 0.390 0.000 0.746 377 E HN 0.598 nan 8.360 nan 0.000 0.452 378 Q N 1.081 120.937 119.800 0.094 0.000 2.230 378 Q HA -0.168 4.165 4.340 -0.011 0.000 0.202 378 Q C 1.503 177.416 176.000 -0.146 0.000 0.963 378 Q CA 1.029 56.832 55.803 0.000 0.000 0.866 378 Q CB 0.138 28.861 28.738 -0.025 0.000 0.931 378 Q HN 0.394 nan 8.270 nan 0.000 0.452 379 E N -0.855 119.191 120.200 -0.258 0.000 2.333 379 E HA -0.139 4.204 4.350 -0.011 0.000 0.198 379 E C 1.455 177.697 176.600 -0.597 0.000 1.007 379 E CA 0.564 56.709 56.400 -0.425 0.000 0.845 379 E CB -0.071 29.323 29.700 -0.511 0.000 0.766 379 E HN 0.368 nan 8.360 nan 0.000 0.507 380 F N -0.342 119.321 119.950 -0.478 0.000 2.367 380 F HA -0.112 4.409 4.527 -0.011 0.000 0.298 380 F C 2.172 177.440 175.800 -0.887 0.000 1.094 380 F CA 0.244 57.777 58.000 -0.779 0.000 1.409 380 F CB 0.066 38.341 39.000 -1.208 0.000 1.064 380 F HN -0.120 nan 8.300 nan 0.000 0.528 381 V N -0.428 119.155 119.914 -0.552 0.000 2.490 381 V HA -0.246 3.868 4.120 -0.011 0.000 0.250 381 V C 1.902 177.826 176.094 -0.282 0.000 1.061 381 V CA 2.181 64.219 62.300 -0.436 0.000 1.064 381 V CB -1.207 30.516 31.823 -0.166 0.000 0.670 381 V HN 0.476 nan 8.190 nan 0.000 0.461 382 T N -2.951 111.449 114.554 -0.257 0.000 3.264 382 T HA 0.266 4.610 4.350 -0.011 0.000 0.257 382 T C 0.355 174.929 174.700 -0.211 0.000 0.976 382 T CA -0.102 61.882 62.100 -0.194 0.000 0.908 382 T CB 0.023 68.795 68.868 -0.160 0.000 1.082 382 T HN 0.213 nan 8.240 nan 0.000 0.567 383 S N 2.576 118.132 115.700 -0.240 0.000 2.472 383 S HA 0.436 4.900 4.470 -0.011 0.000 0.303 383 S C -1.771 172.757 174.600 -0.120 0.000 1.099 383 S CA -1.276 56.801 58.200 -0.205 0.000 1.077 383 S CB 1.960 65.030 63.200 -0.216 0.000 1.031 383 S HN 0.042 nan 8.310 nan 0.000 0.487 384 P HA -0.043 nan 4.420 nan 0.000 0.216 384 P C 0.453 177.781 177.300 0.046 0.000 1.150 384 P CA 1.182 64.299 63.100 0.028 0.000 0.843 384 P CB 0.126 31.899 31.700 0.123 0.000 0.787 385 L N -2.540 118.714 121.223 0.051 0.000 2.791 385 L HA 0.149 4.483 4.340 -0.011 0.000 0.239 385 L C 0.701 177.571 176.870 0.000 0.000 1.203 385 L CA -0.285 54.557 54.840 0.003 0.000 1.002 385 L CB -0.320 41.702 42.059 -0.061 0.000 1.295 385 L HN -0.101 nan 8.230 nan 0.000 0.504 386 K N -0.212 120.152 120.400 -0.059 0.000 1.699 386 K HA -0.307 4.007 4.320 -0.011 0.000 0.127 386 K C 0.707 177.198 176.600 -0.182 0.000 1.157 386 K CA 2.180 58.350 56.287 -0.194 0.000 0.341 386 K CB -1.242 31.240 32.500 -0.031 0.000 0.645 386 K HN 0.311 nan 8.250 nan 0.000 0.848 387 W N 1.812 123.085 121.300 -0.045 0.000 3.345 387 W HA 0.098 4.751 4.660 -0.012 0.000 0.282 387 W C 1.992 178.388 176.519 -0.205 0.000 1.302 387 W CA 0.608 57.783 57.345 -0.284 0.000 1.724 387 W CB -0.447 28.829 29.460 -0.307 0.000 1.104 387 W HN 0.340 nan 8.180 nan 0.000 0.694 388 S N 0.779 116.541 115.700 0.102 0.000 2.374 388 S HA -0.209 4.255 4.470 -0.011 0.000 0.227 388 S C 1.993 176.720 174.600 0.211 0.000 1.037 388 S CA 2.261 60.522 58.200 0.102 0.000 1.024 388 S CB -0.343 62.878 63.200 0.035 0.000 0.861 388 S HN 0.337 nan 8.310 nan 0.000 0.456 389 S N 1.315 117.175 115.700 0.266 0.000 2.558 389 S HA 0.047 4.511 4.470 -0.011 0.000 0.217 389 S C 1.756 176.695 174.600 0.565 0.000 0.975 389 S CA 0.673 59.187 58.200 0.524 0.000 0.912 389 S CB -0.308 63.164 63.200 0.453 0.000 0.776 389 S HN 0.551 nan 8.310 nan 0.000 0.526 390 S N 1.640 117.355 115.700 0.026 0.000 2.419 390 S HA 0.020 4.484 4.470 -0.011 0.000 0.233 390 S C 1.999 176.654 174.600 0.092 0.000 1.016 390 S CA 0.925 58.910 58.200 -0.359 0.000 0.974 390 S CB -1.360 61.004 63.200 -1.393 0.000 0.786 390 S HN 0.625 nan 8.310 nan 0.000 0.492 391 G N 0.129 108.909 108.800 -0.034 0.000 2.479 391 G HA2 -0.135 3.818 3.960 -0.011 0.000 0.220 391 G HA3 -0.135 3.818 3.960 -0.011 0.000 0.220 391 G C 0.947 175.622 174.900 -0.375 0.000 1.115 391 G CA 0.401 45.327 45.100 -0.291 0.000 0.757 391 G HN 0.649 nan 8.290 nan 0.000 0.560 392 W N -0.358 120.983 121.300 0.069 0.000 3.316 392 W HA 0.430 5.082 4.660 -0.013 0.000 0.327 392 W C -0.683 175.594 176.519 -0.404 0.000 1.232 392 W CA -0.644 56.659 57.345 -0.070 0.000 1.805 392 W CB -0.044 29.325 29.460 -0.152 0.000 1.090 392 W HN -0.002 nan 8.180 nan 0.000 0.654 393 F N 0.502 120.512 119.950 0.100 0.000 2.382 393 F HA 0.257 4.779 4.527 -0.009 0.000 0.361 393 F C -0.304 175.630 175.800 0.222 0.000 1.109 393 F CA -0.774 57.390 58.000 0.272 0.000 1.031 393 F CB 0.427 39.580 39.000 0.255 0.000 1.234 393 F HN -0.191 nan 8.300 nan 0.000 0.445 394 H N 3.777 123.255 119.070 0.680 0.000 2.587 394 H HA 0.464 5.015 4.556 -0.009 0.000 0.325 394 H C -1.261 174.394 175.328 0.546 0.000 1.012 394 H CA -0.730 55.634 56.048 0.528 0.000 1.213 394 H CB 1.347 31.300 29.762 0.318 0.000 1.431 394 H HN 0.429 nan 8.280 nan 0.000 0.492 395 F N 3.271 123.423 119.950 0.337 0.000 3.090 395 F HA 0.248 4.769 4.527 -0.011 0.000 0.381 395 F C -1.290 174.549 175.800 0.066 0.000 1.231 395 F CA -1.073 57.013 58.000 0.143 0.000 1.177 395 F CB 1.236 40.146 39.000 -0.151 0.000 1.598 395 F HN 0.446 nan 8.300 nan 0.000 0.589 396 Q N 6.354 126.248 119.800 0.157 0.000 2.490 396 Q HA 0.138 4.472 4.340 -0.011 0.000 0.226 396 Q C -0.237 175.664 176.000 -0.165 0.000 1.132 396 Q CA -0.128 55.590 55.803 -0.141 0.000 0.928 396 Q CB 0.298 29.022 28.738 -0.022 0.000 1.299 396 Q HN 0.838 nan 8.270 nan 0.000 0.528 397 Y N -1.248 118.829 120.300 -0.371 0.000 2.481 397 Y HA 0.295 4.838 4.550 -0.012 0.000 0.247 397 Y C 1.070 176.858 175.900 -0.186 0.000 1.151 397 Y CA -0.297 57.633 58.100 -0.283 0.000 1.238 397 Y CB -0.033 38.072 38.460 -0.592 0.000 1.179 397 Y HN 0.275 nan 8.280 nan 0.000 0.524 398 L N 0.151 121.142 121.223 -0.387 0.000 2.131 398 L HA -0.152 4.182 4.340 -0.011 0.000 0.210 398 L C 1.780 178.614 176.870 -0.060 0.000 1.092 398 L CA 1.177 55.891 54.840 -0.211 0.000 0.759 398 L CB -0.318 41.566 42.059 -0.291 0.000 0.903 398 L HN 0.282 nan 8.230 nan 0.000 0.435 399 Q N -0.079 119.690 119.800 -0.053 0.000 2.451 399 Q HA -0.027 4.306 4.340 -0.011 0.000 0.206 399 Q C 0.515 176.528 176.000 0.021 0.000 0.947 399 Q CA 0.642 56.434 55.803 -0.018 0.000 0.937 399 Q CB 0.118 28.837 28.738 -0.031 0.000 1.025 399 Q HN 0.116 nan 8.270 nan 0.000 0.511 400 K N 0.122 120.563 120.400 0.068 0.000 3.306 400 K HA 0.163 4.477 4.320 -0.011 0.000 0.169 400 K C 0.316 177.043 176.600 0.212 0.000 1.110 400 K CA -0.043 56.310 56.287 0.110 0.000 0.783 400 K CB 0.269 32.812 32.500 0.072 0.000 0.958 400 K HN -0.300 nan 8.250 nan 0.000 0.581 401 K N 0.100 120.617 120.400 0.195 0.000 2.160 401 K HA -0.143 4.171 4.320 -0.011 0.000 0.206 401 K C 1.360 178.112 176.600 0.254 0.000 1.047 401 K CA 2.251 58.694 56.287 0.260 0.000 0.930 401 K CB -0.162 32.456 32.500 0.196 0.000 0.720 401 K HN 0.489 nan 8.250 nan 0.000 0.450 402 S N -0.872 114.945 115.700 0.195 0.000 2.383 402 S HA -0.242 4.222 4.470 -0.011 0.000 0.229 402 S C 2.092 176.818 174.600 0.211 0.000 1.030 402 S CA 1.162 59.460 58.200 0.163 0.000 1.002 402 S CB -0.935 62.340 63.200 0.125 0.000 0.829 402 S HN 0.487 nan 8.310 nan 0.000 0.467 403 Y N 1.093 121.472 120.300 0.132 0.000 2.128 403 Y HA -0.257 4.286 4.550 -0.010 0.000 0.284 403 Y C 2.464 178.492 175.900 0.214 0.000 1.154 403 Y CA 1.919 60.110 58.100 0.152 0.000 1.149 403 Y CB -0.632 37.930 38.460 0.170 0.000 0.976 403 Y HN 0.324 nan 8.280 nan 0.000 0.505 404 Y N 1.436 121.797 120.300 0.102 0.000 2.114 404 Y HA -0.212 4.331 4.550 -0.011 0.000 0.284 404 Y C 2.276 178.166 175.900 -0.017 0.000 1.143 404 Y CA 2.061 60.121 58.100 -0.067 0.000 1.135 404 Y CB -0.583 37.612 38.460 -0.442 0.000 0.980 404 Y HN 0.160 nan 8.280 nan 0.000 0.499 405 E N 0.308 120.424 120.200 -0.140 0.000 2.118 405 E HA -0.287 4.057 4.350 -0.011 0.000 0.195 405 E C 2.361 178.879 176.600 -0.137 0.000 0.992 405 E CA 1.606 57.884 56.400 -0.202 0.000 0.804 405 E CB -0.637 29.045 29.700 -0.030 0.000 0.741 405 E HN 0.648 nan 8.360 nan 0.000 0.458 406 M N 0.460 120.033 119.600 -0.046 0.000 2.065 406 M HA -0.195 4.279 4.480 -0.011 0.000 0.259 406 M C 2.205 178.524 176.300 0.032 0.000 1.069 406 M CA 1.509 56.818 55.300 0.015 0.000 1.110 406 M CB -0.106 32.548 32.600 0.090 0.000 1.328 406 M HN 0.060 nan 8.290 nan 0.000 0.405 407 L N -0.479 120.696 121.223 -0.081 0.000 2.056 407 L HA -0.187 4.147 4.340 -0.011 0.000 0.207 407 L C 2.816 179.522 176.870 -0.273 0.000 1.078 407 L CA 1.427 56.149 54.840 -0.197 0.000 0.749 407 L CB -0.730 41.115 42.059 -0.357 0.000 0.901 407 L HN 0.397 nan 8.230 nan 0.000 0.433 408 R N 0.074 120.461 120.500 -0.188 0.000 2.073 408 R HA -0.111 4.223 4.340 -0.011 0.000 0.229 408 R C 1.882 178.117 176.300 -0.109 0.000 1.120 408 R CA 1.642 57.678 56.100 -0.106 0.000 0.967 408 R CB 0.060 30.171 30.300 -0.315 0.000 0.862 408 R HN 0.414 nan 8.270 nan 0.000 0.436 409 N N -0.006 118.621 118.700 -0.122 0.000 2.436 409 N HA -0.016 4.718 4.740 -0.011 0.000 0.178 409 N C 1.344 176.790 175.510 -0.108 0.000 1.026 409 N CA 0.767 53.761 53.050 -0.093 0.000 0.880 409 N CB 0.092 38.529 38.487 -0.082 0.000 1.061 409 N HN 0.176 nan 8.380 nan 0.000 0.434 410 K N 0.149 120.476 120.400 -0.121 0.000 2.021 410 K HA 0.117 4.431 4.320 -0.011 0.000 0.205 410 K C 1.329 177.724 176.600 -0.341 0.000 1.047 410 K CA 0.983 57.130 56.287 -0.233 0.000 0.943 410 K CB -0.101 32.240 32.500 -0.264 0.000 0.725 410 K HN 0.021 nan 8.250 nan 0.000 0.439 411 F N 1.210 121.035 119.950 -0.209 0.000 2.743 411 F HA 0.118 4.640 4.527 -0.009 0.000 0.297 411 F C 0.074 175.761 175.800 -0.189 0.000 1.131 411 F CA 0.181 58.046 58.000 -0.226 0.000 1.426 411 F CB 0.017 38.859 39.000 -0.263 0.000 1.116 411 F HN -0.141 nan 8.300 nan 0.000 0.583 412 K N -0.047 120.321 120.400 -0.053 0.000 3.156 412 K HA -0.207 4.106 4.320 -0.011 0.000 0.266 412 K C 0.918 177.435 176.600 -0.138 0.000 0.966 412 K CA 0.289 56.511 56.287 -0.110 0.000 0.719 412 K CB -1.738 30.710 32.500 -0.086 0.000 1.333 412 K HN 0.273 nan 8.250 nan 0.000 0.468 413 V N 0.011 119.777 119.914 -0.246 0.000 3.129 413 V HA -0.004 4.110 4.120 -0.011 0.000 0.259 413 V C 0.479 176.436 176.094 -0.229 0.000 1.116 413 V CA 0.775 62.937 62.300 -0.229 0.000 1.127 413 V CB -0.082 31.514 31.823 -0.379 0.000 0.742 413 V HN 0.337 nan 8.190 nan 0.000 0.474 414 F N 0.001 119.819 119.950 -0.219 0.000 2.427 414 F HA 0.459 4.979 4.527 -0.012 0.000 0.352 414 F C -0.220 175.298 175.800 -0.470 0.000 1.100 414 F CA -0.253 57.466 58.000 -0.468 0.000 1.191 414 F CB 0.439 38.701 39.000 -1.230 0.000 1.128 414 F HN 0.011 nan 8.300 nan 0.000 0.533 415 Y N 1.903 122.292 120.300 0.149 0.000 2.536 415 Y HA 0.484 5.028 4.550 -0.011 0.000 0.347 415 Y C -0.193 175.947 175.900 0.399 0.000 1.000 415 Y CA -1.393 56.892 58.100 0.308 0.000 1.051 415 Y CB 2.060 40.670 38.460 0.249 0.000 1.259 415 Y HN 0.459 nan 8.280 nan 0.000 0.468 416 K N 0.050 120.733 120.400 0.471 0.000 2.349 416 K HA 0.586 4.900 4.320 -0.011 0.000 0.243 416 K C -0.967 175.731 176.600 0.163 0.000 1.058 416 K CA -1.267 55.185 56.287 0.275 0.000 0.871 416 K CB 1.149 33.727 32.500 0.130 0.000 1.337 416 K HN 0.346 nan 8.250 nan 0.000 0.469 417 Q N 1.112 120.951 119.800 0.065 0.000 2.394 417 Q HA 0.049 4.382 4.340 -0.011 0.000 0.248 417 Q C -0.745 175.280 176.000 0.042 0.000 0.992 417 Q CA 0.063 55.894 55.803 0.047 0.000 0.888 417 Q CB 0.577 29.304 28.738 -0.019 0.000 1.257 417 Q HN 0.603 nan 8.270 nan 0.000 0.462 418 D N 1.982 122.412 120.400 0.049 0.000 2.365 418 D HA 0.159 4.793 4.640 -0.011 0.000 0.237 418 D C -1.808 174.494 176.300 0.004 0.000 1.190 418 D CA -2.137 51.886 54.000 0.038 0.000 0.867 418 D CB 1.042 41.872 40.800 0.049 0.000 1.050 418 D HN 0.091 nan 8.370 nan 0.000 0.491 419 P HA -0.122 nan 4.420 nan 0.000 0.218 419 P C 0.751 178.037 177.300 -0.023 0.000 1.146 419 P CA 1.142 64.224 63.100 -0.030 0.000 0.813 419 P CB 0.269 31.949 31.700 -0.033 0.000 0.778 420 A N -1.973 120.841 122.820 -0.010 0.000 2.169 420 A HA 0.060 4.373 4.320 -0.011 0.000 0.212 420 A C 2.002 179.581 177.584 -0.009 0.000 1.153 420 A CA 0.738 52.770 52.037 -0.009 0.000 0.756 420 A CB -0.977 18.022 19.000 -0.002 0.000 0.813 420 A HN 0.161 nan 8.150 nan 0.000 0.471 421 M N 0.116 119.712 119.600 -0.007 0.000 2.461 421 M HA 0.144 4.618 4.480 -0.011 0.000 0.255 421 M C 0.544 176.834 176.300 -0.016 0.000 1.137 421 M CA 0.261 55.556 55.300 -0.008 0.000 1.086 421 M CB 0.403 33.003 32.600 -0.000 0.000 1.356 421 M HN 0.245 nan 8.290 nan 0.000 0.487 422 V N 0.739 120.638 119.914 -0.025 0.000 2.924 422 V HA 0.306 4.420 4.120 -0.011 0.000 0.305 422 V C 0.526 176.594 176.094 -0.042 0.000 1.073 422 V CA -0.587 61.689 62.300 -0.039 0.000 1.098 422 V CB 0.303 32.089 31.823 -0.062 0.000 1.000 422 V HN 0.451 nan 8.190 nan 0.000 0.484 423 T N 1.410 115.936 114.554 -0.047 0.000 2.813 423 T HA 0.244 4.587 4.350 -0.011 0.000 0.297 423 T C 0.956 175.625 174.700 -0.052 0.000 1.036 423 T CA 0.133 62.209 62.100 -0.040 0.000 1.044 423 T CB 0.913 69.760 68.868 -0.036 0.000 0.993 423 T HN 0.875 nan 8.240 nan 0.000 0.535 424 R N 0.660 121.140 120.500 -0.034 0.000 2.093 424 R HA -0.046 4.288 4.340 -0.011 0.000 0.224 424 R C 2.645 178.926 176.300 -0.032 0.000 1.101 424 R CA 1.105 57.186 56.100 -0.031 0.000 0.979 424 R CB -0.179 30.114 30.300 -0.012 0.000 0.877 424 R HN 0.881 nan 8.270 nan 0.000 0.441 425 R N -0.385 120.106 120.500 -0.016 0.000 2.148 425 R HA -0.074 4.259 4.340 -0.011 0.000 0.227 425 R C 1.538 177.790 176.300 -0.080 0.000 1.103 425 R CA 1.299 57.409 56.100 0.017 0.000 0.983 425 R CB -0.138 30.200 30.300 0.064 0.000 0.874 425 R HN 0.124 nan 8.270 nan 0.000 0.451 426 R N 0.026 120.406 120.500 -0.200 0.000 2.316 426 R HA 0.199 4.533 4.340 -0.011 0.000 0.201 426 R C 0.910 177.007 176.300 -0.339 0.000 0.888 426 R CA 0.360 56.189 56.100 -0.452 0.000 1.041 426 R CB 0.842 30.907 30.300 -0.393 0.000 1.115 426 R HN 0.388 nan 8.270 nan 0.000 0.559 427 G N 0.978 109.658 108.800 -0.200 0.000 2.594 427 G HA2 -0.411 3.542 3.960 -0.011 0.000 0.297 427 G HA3 -0.411 3.542 3.960 -0.011 0.000 0.297 427 G C 0.486 175.272 174.900 -0.191 0.000 1.273 427 G CA 0.797 45.795 45.100 -0.170 0.000 0.974 427 G HN 0.375 nan 8.290 nan 0.000 0.552 428 T N -1.952 112.473 114.554 -0.215 0.000 3.330 428 T HA 0.471 4.815 4.350 -0.011 0.000 0.249 428 T C 0.725 175.224 174.700 -0.337 0.000 0.980 428 T CA 0.889 62.842 62.100 -0.245 0.000 0.920 428 T CB -0.287 68.428 68.868 -0.256 0.000 1.065 428 T HN 0.728 nan 8.240 nan 0.000 0.588 429 T N 6.022 120.392 114.554 -0.308 0.000 2.817 429 T HA 0.224 4.568 4.350 -0.011 0.000 0.295 429 T C -2.028 172.511 174.700 -0.267 0.000 0.958 429 T CA -0.770 61.148 62.100 -0.304 0.000 1.157 429 T CB 0.616 69.316 68.868 -0.280 0.000 0.898 429 T HN 0.378 nan 8.240 nan 0.000 0.536 430 P HA 0.333 nan 4.420 nan 0.000 0.272 430 P C -1.063 176.273 177.300 0.060 0.000 1.240 430 P CA -0.571 62.318 63.100 -0.352 0.000 0.791 430 P CB 0.655 31.725 31.700 -1.050 0.000 0.978 431 A N 0.753 123.724 122.820 0.252 0.000 2.324 431 A HA 0.287 4.601 4.320 -0.011 0.000 0.330 431 A C 0.632 178.569 177.584 0.589 0.000 1.165 431 A CA -0.494 51.785 52.037 0.404 0.000 0.813 431 A CB 0.211 19.429 19.000 0.363 0.000 1.197 431 A HN 0.800 nan 8.150 nan 0.000 0.484 432 H N 1.883 121.162 119.070 0.350 0.000 2.529 432 H HA 0.151 4.700 4.556 -0.011 0.000 0.277 432 H C 0.461 175.901 175.328 0.187 0.000 1.004 432 H CA 0.711 56.869 56.048 0.183 0.000 1.167 432 H CB 0.231 30.001 29.762 0.013 0.000 1.445 432 H HN 0.732 nan 8.280 nan 0.000 0.554 433 S N 0.569 116.432 115.700 0.273 0.000 2.624 433 S HA 0.382 4.845 4.470 -0.011 0.000 0.263 433 S C -0.342 174.354 174.600 0.160 0.000 1.287 433 S CA -0.754 57.605 58.200 0.265 0.000 0.990 433 S CB 1.933 65.460 63.200 0.545 0.000 0.950 433 S HN 0.177 nan 8.310 nan 0.000 0.561 434 K N 0.483 120.881 120.400 -0.004 0.000 2.507 434 K HA 0.618 4.932 4.320 -0.011 0.000 0.252 434 K C -1.710 174.841 176.600 -0.083 0.000 0.943 434 K CA -0.023 56.255 56.287 -0.014 0.000 0.808 434 K CB 1.218 33.713 32.500 -0.009 0.000 1.142 434 K HN 0.573 nan 8.250 nan 0.000 0.426 435 F N 2.071 122.047 119.950 0.043 0.000 2.551 435 F HA 0.487 5.009 4.527 -0.008 0.000 0.316 435 F C -0.793 174.917 175.800 -0.151 0.000 1.089 435 F CA -0.666 57.415 58.000 0.134 0.000 0.915 435 F CB 1.500 40.630 39.000 0.217 0.000 1.186 435 F HN 0.342 nan 8.300 nan 0.000 0.456 436 Y N 3.942 124.482 120.300 0.399 0.000 2.346 436 Y HA 0.684 5.230 4.550 -0.007 0.000 0.332 436 Y C -0.165 175.976 175.900 0.402 0.000 0.985 436 Y CA -1.108 57.224 58.100 0.388 0.000 1.112 436 Y CB 1.928 40.715 38.460 0.544 0.000 1.170 436 Y HN 0.526 nan 8.280 nan 0.000 0.447 437 M N 1.550 121.274 119.600 0.208 0.000 2.569 437 M HA 0.693 5.167 4.480 -0.011 0.000 0.279 437 M C -2.088 173.900 176.300 -0.520 0.000 1.253 437 M CA -0.888 54.257 55.300 -0.258 0.000 0.867 437 M CB 3.180 35.705 32.600 -0.125 0.000 1.727 437 M HN 0.672 nan 8.290 nan 0.000 0.467 438 H N 0.382 118.802 119.070 -1.084 0.000 2.667 438 H HA 0.743 5.293 4.556 -0.010 0.000 0.353 438 H C -2.144 172.828 175.328 -0.594 0.000 1.072 438 H CA -0.855 54.578 56.048 -1.024 0.000 1.214 438 H CB 2.006 30.835 29.762 -1.555 0.000 1.600 438 H HN 1.026 nan 8.280 nan 0.000 0.527 439 C N 4.826 123.668 119.300 -0.763 0.000 2.563 439 C HA 0.936 5.390 4.460 -0.011 0.000 0.314 439 C C -0.826 173.814 174.990 -0.584 0.000 1.199 439 C CA 0.080 58.718 59.018 -0.635 0.000 1.564 439 C CB -0.112 27.314 27.740 -0.524 0.000 2.173 439 C HN 0.996 nan 8.230 nan 0.000 0.485 440 A N 4.166 126.718 122.820 -0.446 0.000 2.319 440 A HA 0.848 5.162 4.320 -0.011 0.000 0.310 440 A C 0.038 177.555 177.584 -0.112 0.000 1.152 440 A CA -0.095 51.812 52.037 -0.217 0.000 0.783 440 A CB 1.085 19.966 19.000 -0.198 0.000 1.184 440 A HN 1.186 nan 8.150 nan 0.000 0.474 450 S N -0.713 114.981 115.700 -0.010 0.000 2.607 450 S HA -0.003 4.460 4.470 -0.011 0.000 0.224 450 S C 1.468 176.047 174.600 -0.035 0.000 0.969 450 S CA 1.680 59.877 58.200 -0.004 0.000 0.927 450 S CB -0.002 63.199 63.200 0.001 0.000 0.772 450 S HN 0.451 nan 8.310 nan 0.000 0.533 451 Q N 0.078 119.835 119.800 -0.073 0.000 2.280 451 Q HA 0.355 4.688 4.340 -0.011 0.000 0.228 451 Q C -0.077 175.822 176.000 -0.168 0.000 0.857 451 Q CA -0.011 55.733 55.803 -0.099 0.000 0.939 451 Q CB 0.743 29.427 28.738 -0.091 0.000 1.114 451 Q HN 0.329 nan 8.270 nan 0.000 0.514 452 V N 1.785 121.543 119.914 -0.260 0.000 2.788 452 V HA -0.041 4.073 4.120 -0.011 0.000 0.307 452 V C 0.495 176.320 176.094 -0.447 0.000 1.069 452 V CA 1.274 63.239 62.300 -0.558 0.000 1.173 452 V CB -0.252 31.024 31.823 -0.911 0.000 0.925 452 V HN 0.605 nan 8.190 nan 0.000 0.492 453 F N 0.278 120.028 119.950 -0.333 0.000 2.656 453 F HA -0.269 4.252 4.527 -0.010 0.000 0.381 453 F C 1.541 177.193 175.800 -0.247 0.000 0.603 453 F CA 0.967 58.784 58.000 -0.306 0.000 1.335 453 F CB -1.247 37.572 39.000 -0.301 0.000 1.836 453 F HN 0.462 nan 8.300 nan 0.000 0.290 454 K N 0.648 120.994 120.400 -0.091 0.000 2.155 454 K HA 0.036 4.350 4.320 -0.011 0.000 0.203 454 K C 0.312 176.855 176.600 -0.095 0.000 1.052 454 K CA 1.301 57.530 56.287 -0.098 0.000 0.948 454 K CB 0.065 32.505 32.500 -0.099 0.000 0.728 454 K HN 0.339 nan 8.250 nan 0.000 0.448 455 E N 0.228 120.360 120.200 -0.114 0.000 2.199 455 E HA 0.353 4.696 4.350 -0.011 0.000 0.265 455 E C -0.972 175.540 176.600 -0.146 0.000 0.882 455 E CA -0.436 55.902 56.400 -0.104 0.000 0.759 455 E CB 1.775 31.416 29.700 -0.098 0.000 1.148 455 E HN -0.023 nan 8.360 nan 0.000 0.412 456 L N 1.995 123.138 121.223 -0.134 0.000 2.354 456 L HA 0.341 4.674 4.340 -0.011 0.000 0.264 456 L C 1.152 177.902 176.870 -0.201 0.000 1.008 456 L CA -0.845 53.878 54.840 -0.195 0.000 0.819 456 L CB 1.671 43.637 42.059 -0.155 0.000 1.339 456 L HN 0.438 nan 8.230 nan 0.000 0.420 457 E N 1.283 121.294 120.200 -0.315 0.000 2.051 457 E HA 0.000 4.344 4.350 -0.011 0.000 0.189 457 E C -0.446 176.059 176.600 -0.159 0.000 0.979 457 E CA 1.127 57.390 56.400 -0.230 0.000 0.803 457 E CB 0.325 29.889 29.700 -0.226 0.000 0.761 457 E HN 0.584 nan 8.360 nan 0.000 0.451 458 W N -1.360 119.835 121.300 -0.175 0.000 3.137 458 W HA 0.541 5.196 4.660 -0.007 0.000 0.324 458 W C -1.186 175.400 176.519 0.113 0.000 1.253 458 W CA -1.142 56.148 57.345 -0.093 0.000 1.183 458 W CB 0.678 30.031 29.460 -0.178 0.000 1.424 458 W HN -0.101 nan 8.180 nan 0.000 0.566 459 C N 3.863 123.537 119.300 0.623 0.000 2.642 459 C HA 0.675 5.129 4.460 -0.011 0.000 0.344 459 C C -1.340 174.077 174.990 0.712 0.000 1.110 459 C CA -0.335 59.013 59.018 0.549 0.000 1.298 459 C CB 0.602 28.499 27.740 0.262 0.000 1.827 459 C HN 0.622 nan 8.230 nan 0.000 0.467 460 L N 6.570 128.251 121.223 0.762 0.000 2.313 460 L HA 0.661 4.994 4.340 -0.011 0.000 0.283 460 L C -1.227 175.941 176.870 0.497 0.000 1.013 460 L CA -0.151 55.032 54.840 0.572 0.000 0.816 460 L CB 1.250 43.567 42.059 0.430 0.000 1.236 460 L HN 0.749 nan 8.230 nan 0.000 0.419 461 Y N 4.640 125.066 120.300 0.211 0.000 2.331 461 Y HA 0.726 5.272 4.550 -0.007 0.000 0.338 461 Y C -0.413 175.427 175.900 -0.101 0.000 0.992 461 Y CA -0.147 57.906 58.100 -0.079 0.000 1.121 461 Y CB 1.381 39.912 38.460 0.118 0.000 1.184 461 Y HN 0.825 nan 8.280 nan 0.000 0.469 462 T N 2.094 116.246 114.554 -0.670 0.000 2.762 462 T HA 0.299 4.643 4.350 -0.011 0.000 0.301 462 T C 0.354 174.733 174.700 -0.534 0.000 1.299 462 T CA 0.030 61.773 62.100 -0.596 0.000 1.005 462 T CB 0.782 69.430 68.868 -0.367 0.000 1.377 462 T HN 0.611 nan 8.240 nan 0.000 0.504 463 S N 0.670 116.120 115.700 -0.416 0.000 2.501 463 S HA 0.390 4.853 4.470 -0.011 0.000 0.220 463 S C 1.092 175.647 174.600 -0.074 0.000 0.997 463 S CA 0.322 58.356 58.200 -0.276 0.000 0.919 463 S CB -0.303 62.717 63.200 -0.300 0.000 0.778 463 S HN 1.048 nan 8.310 nan 0.000 0.523 464 A N 2.906 125.607 122.820 -0.197 0.000 2.484 464 A HA 0.325 4.639 4.320 -0.011 0.000 0.268 464 A C 0.439 178.059 177.584 0.060 0.000 1.114 464 A CA -0.432 51.462 52.037 -0.238 0.000 0.780 464 A CB -0.164 18.337 19.000 -0.831 0.000 1.061 464 A HN 0.460 nan 8.150 nan 0.000 0.505 465 N N 0.749 119.474 118.700 0.041 0.000 2.381 465 N HA 0.134 4.867 4.740 -0.011 0.000 0.254 465 N C -0.225 175.497 175.510 0.353 0.000 1.264 465 N CA -0.409 52.736 53.050 0.158 0.000 0.942 465 N CB 0.746 39.263 38.487 0.050 0.000 1.190 465 N HN 0.582 nan 8.380 nan 0.000 0.495 466 L N 1.564 122.970 121.223 0.305 0.000 2.384 466 L HA 0.123 4.456 4.340 -0.011 0.000 0.258 466 L C -0.251 176.762 176.870 0.238 0.000 1.266 466 L CA 0.259 55.289 54.840 0.316 0.000 1.162 466 L CB -1.211 40.907 42.059 0.098 0.000 1.375 466 L HN 0.497 nan 8.230 nan 0.000 0.420 467 S N 0.739 116.624 115.700 0.309 0.000 2.556 467 S HA 0.273 4.737 4.470 -0.011 0.000 0.271 467 S C 0.427 175.161 174.600 0.223 0.000 1.135 467 S CA -0.573 57.743 58.200 0.194 0.000 0.858 467 S CB 1.408 64.670 63.200 0.104 0.000 1.114 467 S HN 0.496 nan 8.310 nan 0.000 0.468 468 Q N 0.851 120.731 119.800 0.135 0.000 2.170 468 Q HA -0.122 4.212 4.340 -0.011 0.000 0.203 468 Q C 1.855 177.904 176.000 0.081 0.000 0.976 468 Q CA 2.266 58.135 55.803 0.110 0.000 0.858 468 Q CB -0.604 28.164 28.738 0.049 0.000 0.907 468 Q HN 1.000 nan 8.270 nan 0.000 0.433 469 T N -2.365 112.214 114.554 0.043 0.000 2.867 469 T HA 0.008 4.352 4.350 -0.011 0.000 0.268 469 T C 1.759 176.437 174.700 -0.037 0.000 1.057 469 T CA 1.002 63.104 62.100 0.003 0.000 1.136 469 T CB -0.247 68.618 68.868 -0.006 0.000 0.874 469 T HN 0.318 nan 8.240 nan 0.000 0.466 470 A N 0.095 122.886 122.820 -0.050 0.000 1.903 470 A HA 0.254 4.568 4.320 -0.011 0.000 0.213 470 A C 1.935 179.360 177.584 -0.265 0.000 1.185 470 A CA 0.631 52.549 52.037 -0.199 0.000 0.628 470 A CB -0.874 17.965 19.000 -0.268 0.000 0.830 470 A HN 0.707 nan 8.150 nan 0.000 0.446 471 W N -1.055 120.207 121.300 -0.065 0.000 2.808 471 W HA 0.410 5.061 4.660 -0.015 0.000 0.266 471 W C 1.470 177.960 176.519 -0.048 0.000 1.247 471 W CA 0.932 58.237 57.345 -0.067 0.000 1.440 471 W CB 0.045 29.477 29.460 -0.047 0.000 1.040 471 W HN 0.642 nan 8.180 nan 0.000 0.606 472 G N 0.691 109.599 108.800 0.180 0.000 2.693 472 G HA2 -0.077 3.876 3.960 -0.011 0.000 0.226 472 G HA3 -0.077 3.876 3.960 -0.011 0.000 0.226 472 G C 0.099 175.059 174.900 0.100 0.000 1.354 472 G CA 0.074 45.232 45.100 0.097 0.000 0.873 472 G HN 0.308 nan 8.290 nan 0.000 0.562 473 T N -4.883 109.699 114.554 0.046 0.000 2.573 473 T HA 0.663 5.007 4.350 -0.011 0.000 0.259 473 T C 1.359 176.052 174.700 -0.012 0.000 0.886 473 T CA 0.786 62.891 62.100 0.009 0.000 1.110 473 T CB 1.079 69.939 68.868 -0.013 0.000 1.421 473 T HN 1.266 nan 8.240 nan 0.000 0.523 474 V N 1.644 121.528 119.914 -0.050 0.000 2.548 474 V HA -0.042 4.072 4.120 -0.011 0.000 0.249 474 V C 2.880 178.951 176.094 -0.038 0.000 1.055 474 V CA 2.236 64.497 62.300 -0.066 0.000 1.065 474 V CB -0.741 31.018 31.823 -0.107 0.000 0.681 474 V HN 1.004 nan 8.190 nan 0.000 0.462 475 S N -0.911 114.769 115.700 -0.032 0.000 2.499 475 S HA 0.192 4.656 4.470 -0.011 0.000 0.225 475 S C 1.017 175.607 174.600 -0.017 0.000 1.050 475 S CA -0.336 57.849 58.200 -0.025 0.000 0.928 475 S CB 0.165 63.349 63.200 -0.028 0.000 0.803 475 S HN 0.407 nan 8.310 nan 0.000 0.506 476 R N 2.063 122.556 120.500 -0.012 0.000 2.404 476 R HA 0.565 4.899 4.340 -0.011 0.000 0.291 476 R C -0.315 175.987 176.300 0.003 0.000 1.025 476 R CA -0.220 55.876 56.100 -0.007 0.000 0.991 476 R CB 0.678 30.974 30.300 -0.007 0.000 1.053 476 R HN 0.269 nan 8.270 nan 0.000 0.479 477 K N 2.779 123.178 120.400 -0.002 0.000 2.090 477 K HA 0.358 4.672 4.320 -0.011 0.000 0.250 477 K C -2.165 174.431 176.600 -0.006 0.000 1.004 477 K CA -1.743 54.544 56.287 -0.001 0.000 0.919 477 K CB 0.595 33.089 32.500 -0.010 0.000 1.045 477 K HN 0.339 nan 8.250 nan 0.000 0.471 478 P HA 0.106 nan 4.420 nan 0.000 0.269 478 P C -0.203 177.058 177.300 -0.065 0.000 1.215 478 P CA -0.034 63.040 63.100 -0.043 0.000 0.780 478 P CB 0.613 32.261 31.700 -0.086 0.000 0.898 479 R N 0.158 120.622 120.500 -0.060 0.000 2.282 479 R HA 0.182 4.515 4.340 -0.011 0.000 0.195 479 R C 0.111 176.362 176.300 -0.082 0.000 0.909 479 R CA 0.163 56.235 56.100 -0.047 0.000 1.039 479 R CB 0.046 30.352 30.300 0.008 0.000 1.015 479 R HN 0.490 nan 8.270 nan 0.000 0.513 480 N N -0.017 118.618 118.700 -0.109 0.000 2.477 480 N HA 0.178 4.911 4.740 -0.011 0.000 0.284 480 N C -1.072 174.339 175.510 -0.164 0.000 1.182 480 N CA -0.298 52.696 53.050 -0.093 0.000 0.949 480 N CB 0.566 38.990 38.487 -0.105 0.000 1.204 480 N HN -0.077 nan 8.380 nan 0.000 0.526 481 Y N 0.278 120.557 120.300 -0.035 0.000 2.320 481 Y HA 0.324 4.890 4.550 0.026 0.000 0.334 481 Y C 0.445 176.307 175.900 -0.064 0.000 1.055 481 Y CA -0.029 58.065 58.100 -0.012 0.000 1.143 481 Y CB 1.060 39.485 38.460 -0.059 0.000 1.193 481 Y HN 0.193 nan 8.280 nan 0.000 0.477 482 E N 1.743 121.970 120.200 0.044 0.000 2.408 482 E HA 0.822 5.166 4.350 -0.011 0.000 0.275 482 E C -1.452 174.951 176.600 -0.329 0.000 0.935 482 E CA -1.107 55.190 56.400 -0.172 0.000 0.775 482 E CB 2.515 32.013 29.700 -0.337 0.000 1.277 482 E HN 0.558 nan 8.360 nan 0.000 0.455 483 A N 0.273 122.822 122.820 -0.451 0.000 2.547 483 A HA 0.866 5.180 4.320 -0.011 0.000 0.297 483 A C -0.570 176.634 177.584 -0.633 0.000 1.056 483 A CA -0.015 51.611 52.037 -0.684 0.000 0.688 483 A CB 2.152 20.770 19.000 -0.635 0.000 1.282 483 A HN 0.619 nan 8.150 nan 0.000 0.400 484 G N -1.049 107.274 108.800 -0.795 0.000 2.645 484 G HA2 0.693 4.647 3.960 -0.011 0.000 0.292 484 G HA3 0.693 4.647 3.960 -0.011 0.000 0.292 484 G C -1.771 172.814 174.900 -0.526 0.000 1.415 484 G CA 0.059 44.815 45.100 -0.572 0.000 0.785 484 G HN 1.881 nan 8.290 nan 0.000 0.483 485 V N 0.006 119.745 119.914 -0.292 0.000 2.588 485 V HA 0.788 4.902 4.120 -0.011 0.000 0.304 485 V C -1.275 174.874 176.094 0.091 0.000 1.042 485 V CA -0.880 61.304 62.300 -0.192 0.000 0.877 485 V CB 1.441 32.951 31.823 -0.522 0.000 0.996 485 V HN 0.927 nan 8.190 nan 0.000 0.425 486 L N 7.568 128.867 121.223 0.126 0.000 2.296 486 L HA 0.646 4.980 4.340 -0.011 0.000 0.286 486 L C -1.531 175.529 176.870 0.317 0.000 1.023 486 L CA -0.038 54.986 54.840 0.307 0.000 0.812 486 L CB 1.451 43.672 42.059 0.270 0.000 1.223 486 L HN 0.665 nan 8.230 nan 0.000 0.421 487 Y N 4.665 125.168 120.300 0.338 0.000 2.331 487 Y HA 0.485 5.028 4.550 -0.011 0.000 0.338 487 Y C -0.204 175.880 175.900 0.306 0.000 0.976 487 Y CA -0.274 58.005 58.100 0.297 0.000 1.137 487 Y CB 0.797 39.422 38.460 0.276 0.000 1.172 487 Y HN 0.538 nan 8.280 nan 0.000 0.478 488 H N 1.661 120.888 119.070 0.262 0.000 2.589 488 H HA 0.264 4.813 4.556 -0.011 0.000 0.351 488 H C 0.491 175.901 175.328 0.137 0.000 1.074 488 H CA -0.334 55.849 56.048 0.224 0.000 1.203 488 H CB 2.157 32.000 29.762 0.136 0.000 1.558 488 H HN 0.677 nan 8.280 nan 0.000 0.522 489 S N 3.401 119.195 115.700 0.156 0.000 2.380 489 S HA -0.163 4.300 4.470 -0.011 0.000 0.229 489 S C 1.666 176.403 174.600 0.228 0.000 1.043 489 S CA 1.319 59.605 58.200 0.144 0.000 1.038 489 S CB 0.037 63.262 63.200 0.043 0.000 0.872 489 S HN 0.629 nan 8.310 nan 0.000 0.456 490 R N 0.370 121.115 120.500 0.408 0.000 2.328 490 R HA 0.195 4.528 4.340 -0.011 0.000 0.200 490 R C 1.621 177.981 176.300 0.100 0.000 0.983 490 R CA 0.213 56.427 56.100 0.191 0.000 1.062 490 R CB 0.055 30.433 30.300 0.129 0.000 0.956 490 R HN 0.241 nan 8.270 nan 0.000 0.479 491 R N -0.037 120.546 120.500 0.138 0.000 2.344 491 R HA 0.237 4.570 4.340 -0.011 0.000 0.209 491 R C 0.374 176.725 176.300 0.085 0.000 0.886 491 R CA 0.005 56.152 56.100 0.079 0.000 1.040 491 R CB 0.522 30.867 30.300 0.075 0.000 1.114 491 R HN 0.087 nan 8.270 nan 0.000 0.547 492 L N 1.390 122.672 121.223 0.098 0.000 2.417 492 L HA 0.270 4.604 4.340 -0.011 0.000 0.268 492 L C 0.810 177.733 176.870 0.087 0.000 1.158 492 L CA -0.507 54.386 54.840 0.089 0.000 0.819 492 L CB 0.679 42.773 42.059 0.059 0.000 1.112 492 L HN 0.036 nan 8.230 nan 0.000 0.458 493 A N 2.433 125.311 122.820 0.096 0.000 2.567 493 A HA -0.109 4.204 4.320 -0.011 0.000 0.236 493 A C 0.485 178.115 177.584 0.078 0.000 1.088 493 A CA -0.012 52.073 52.037 0.081 0.000 0.776 493 A CB -0.391 18.659 19.000 0.084 0.000 1.033 493 A HN 0.915 nan 8.150 nan 0.000 0.513 494 N N 0.723 119.459 118.700 0.060 0.000 2.206 494 N HA 0.059 4.793 4.740 -0.011 0.000 0.283 494 N C -0.334 175.213 175.510 0.062 0.000 1.385 494 N CA 1.256 54.338 53.050 0.053 0.000 1.002 494 N CB -0.378 38.134 38.487 0.041 0.000 1.423 494 N HN 0.856 nan 8.380 nan 0.000 0.488 495 T N -0.815 113.779 114.554 0.067 0.000 3.033 495 T HA 0.270 4.613 4.350 -0.011 0.000 0.362 495 T C -0.097 174.640 174.700 0.062 0.000 1.723 495 T CA -1.079 61.065 62.100 0.072 0.000 1.110 495 T CB 1.304 70.240 68.868 0.114 0.000 1.515 495 T HN 0.142 nan 8.240 nan 0.000 0.484 496 R N 0.431 120.960 120.500 0.049 0.000 2.472 496 R HA 0.391 4.725 4.340 -0.011 0.000 0.279 496 R C -0.211 176.103 176.300 0.023 0.000 0.953 496 R CA -0.280 55.844 56.100 0.040 0.000 1.088 496 R CB 0.087 30.406 30.300 0.031 0.000 1.197 496 R HN 0.495 nan 8.270 nan 0.000 0.536 497 K N 0.463 120.875 120.400 0.020 0.000 2.498 497 K HA 0.342 4.656 4.320 -0.011 0.000 0.254 497 K C -0.760 175.825 176.600 -0.025 0.000 0.933 497 K CA -0.881 55.400 56.287 -0.010 0.000 0.806 497 K CB 3.173 35.663 32.500 -0.016 0.000 1.301 497 K HN -0.279 nan 8.250 nan 0.000 0.432 498 V N 2.699 122.572 119.914 -0.070 0.000 2.455 498 V HA 0.153 4.266 4.120 -0.011 0.000 0.273 498 V C 0.634 176.746 176.094 0.030 0.000 1.045 498 V CA -0.333 61.896 62.300 -0.117 0.000 0.976 498 V CB 0.670 32.458 31.823 -0.057 0.000 0.993 498 V HN 0.871 nan 8.190 nan 0.000 0.475 499 T N 2.114 116.839 114.554 0.284 0.000 2.889 499 T HA 0.545 4.889 4.350 -0.011 0.000 0.291 499 T C -0.362 174.333 174.700 -0.008 0.000 0.995 499 T CA -0.659 61.517 62.100 0.126 0.000 1.092 499 T CB 1.359 70.296 68.868 0.115 0.000 0.954 499 T HN 0.739 nan 8.240 nan 0.000 0.506 500 C N 3.973 123.203 119.300 -0.117 0.000 2.783 500 C HA 0.870 5.323 4.460 -0.011 0.000 0.312 500 C C -0.575 174.256 174.990 -0.266 0.000 1.182 500 C CA -0.746 58.127 59.018 -0.242 0.000 1.432 500 C CB 0.990 28.567 27.740 -0.272 0.000 1.933 500 C HN 1.354 nan 8.230 nan 0.000 0.473 501 R N 2.230 122.508 120.500 -0.371 0.000 2.855 501 R HA 0.791 5.125 4.340 -0.011 0.000 0.266 501 R C -1.070 174.931 176.300 -0.498 0.000 1.034 501 R CA -0.366 55.523 56.100 -0.350 0.000 0.944 501 R CB 1.504 31.632 30.300 -0.286 0.000 1.219 501 R HN 0.593 nan 8.270 nan 0.000 0.474 502 T N 0.284 114.602 114.554 -0.392 0.000 2.795 502 T HA 0.326 4.669 4.350 -0.011 0.000 0.282 502 T C 0.389 174.914 174.700 -0.291 0.000 0.980 502 T CA -0.737 61.118 62.100 -0.409 0.000 1.012 502 T CB 0.369 69.082 68.868 -0.257 0.000 0.936 502 T HN 0.491 nan 8.240 nan 0.000 0.457 503 F N 2.149 121.974 119.950 -0.209 0.000 2.333 503 F HA -0.053 4.467 4.527 -0.011 0.000 0.300 503 F C 2.881 178.622 175.800 -0.097 0.000 1.083 503 F CA 1.170 59.093 58.000 -0.129 0.000 1.395 503 F CB -0.149 38.788 39.000 -0.105 0.000 1.056 503 F HN 0.725 nan 8.300 nan 0.000 0.529 504 T N -1.974 112.618 114.554 0.063 0.000 3.077 504 T HA -0.133 4.211 4.350 -0.011 0.000 0.269 504 T C 1.578 176.281 174.700 0.004 0.000 1.146 504 T CA 0.849 62.962 62.100 0.021 0.000 1.091 504 T CB -0.295 68.569 68.868 -0.007 0.000 0.892 504 T HN 0.309 nan 8.240 nan 0.000 0.533 505 R N 0.230 120.725 120.500 -0.007 0.000 2.437 505 R HA 0.266 4.600 4.340 -0.011 0.000 0.257 505 R C -0.184 176.114 176.300 -0.004 0.000 0.927 505 R CA -0.392 55.698 56.100 -0.017 0.000 1.078 505 R CB 0.331 30.606 30.300 -0.042 0.000 1.161 505 R HN 0.352 nan 8.270 nan 0.000 0.529 515 T N -2.910 111.560 114.554 -0.140 0.000 2.907 515 T HA 0.464 4.808 4.350 -0.011 0.000 0.290 515 T C 0.802 175.409 174.700 -0.155 0.000 1.066 515 T CA -0.512 61.483 62.100 -0.174 0.000 1.012 515 T CB 1.424 70.198 68.868 -0.157 0.000 1.184 515 T HN 0.275 nan 8.240 nan 0.000 0.522 516 H N -0.565 118.487 119.070 -0.029 0.000 2.357 516 H HA 0.288 4.838 4.556 -0.010 0.000 0.301 516 H C 0.655 175.912 175.328 -0.118 0.000 1.082 516 H CA 1.432 57.494 56.048 0.024 0.000 1.342 516 H CB 0.081 29.880 29.762 0.061 0.000 1.389 516 H HN 0.282 nan 8.280 nan 0.000 0.511 517 V N -0.173 119.622 119.914 -0.199 0.000 2.769 517 V HA 0.735 4.849 4.120 -0.011 0.000 0.312 517 V C -0.496 175.209 176.094 -0.648 0.000 1.061 517 V CA -0.825 61.111 62.300 -0.607 0.000 0.931 517 V CB 1.919 33.317 31.823 -0.708 0.000 1.010 517 V HN 0.346 nan 8.190 nan 0.000 0.433 518 A N 2.998 125.269 122.820 -0.914 0.000 2.374 518 A HA 0.907 5.221 4.320 -0.011 0.000 0.305 518 A C -0.812 176.090 177.584 -1.136 0.000 1.053 518 A CA -0.574 50.835 52.037 -1.048 0.000 0.726 518 A CB 1.866 20.099 19.000 -1.279 0.000 1.229 518 A HN 1.456 nan 8.150 nan 0.000 0.431 519 V N 0.473 119.694 119.914 -1.155 0.000 2.815 519 V HA 0.752 4.866 4.120 -0.011 0.000 0.314 519 V C -2.143 173.588 176.094 -0.605 0.000 1.064 519 V CA -1.870 59.739 62.300 -1.152 0.000 0.952 519 V CB 1.834 32.442 31.823 -2.024 0.000 1.020 519 V HN 0.635 nan 8.190 nan 0.000 0.439 520 P HA 0.033 nan 4.420 nan 0.000 0.222 520 P C 0.541 177.827 177.300 -0.025 0.000 1.153 520 P CA 0.640 63.790 63.100 0.083 0.000 0.798 520 P CB -0.036 31.796 31.700 0.220 0.000 0.796 521 F N 1.176 121.097 119.950 -0.049 0.000 2.406 521 F HA 0.444 4.965 4.527 -0.011 0.000 0.327 521 F C 1.037 176.780 175.800 -0.095 0.000 1.153 521 F CA -1.214 56.744 58.000 -0.071 0.000 1.218 521 F CB -1.199 37.746 39.000 -0.091 0.000 1.215 521 F HN -0.260 nan 8.300 nan 0.000 0.570 522 T N 0.458 115.110 114.554 0.162 0.000 2.900 522 T HA 0.469 4.813 4.350 -0.011 0.000 0.307 522 T C -0.523 174.239 174.700 0.103 0.000 1.065 522 T CA -0.701 61.440 62.100 0.069 0.000 1.105 522 T CB 0.714 69.620 68.868 0.064 0.000 0.979 522 T HN 0.665 nan 8.240 nan 0.000 0.544 523 L N 3.765 125.002 121.223 0.022 0.000 2.372 523 L HA 0.434 4.767 4.340 -0.011 0.000 0.273 523 L C -2.098 174.789 176.870 0.030 0.000 0.989 523 L CA -2.339 52.522 54.840 0.035 0.000 0.841 523 L CB 2.420 44.452 42.059 -0.046 0.000 1.225 523 L HN 0.592 nan 8.230 nan 0.000 0.414 524 P HA 0.222 nan 4.420 nan 0.000 0.277 524 P C -0.661 176.730 177.300 0.152 0.000 1.271 524 P CA -0.338 62.836 63.100 0.123 0.000 0.795 524 P CB 1.547 33.319 31.700 0.121 0.000 1.101 525 V N -2.083 117.951 119.914 0.200 0.000 2.834 525 V HA 0.559 4.672 4.120 -0.011 0.000 0.313 525 V C 0.282 176.585 176.094 0.348 0.000 1.060 525 V CA -0.997 61.443 62.300 0.234 0.000 0.989 525 V CB 0.868 32.802 31.823 0.185 0.000 1.041 525 V HN 0.288 nan 8.190 nan 0.000 0.459 526 I N 3.364 124.134 120.570 0.333 0.000 2.412 526 I HA 0.453 4.617 4.170 -0.011 0.000 0.296 526 I C -2.281 174.006 176.117 0.282 0.000 0.987 526 I CA -2.259 59.219 61.300 0.296 0.000 1.180 526 I CB 2.400 40.495 38.000 0.158 0.000 1.340 526 I HN 0.514 nan 8.210 nan 0.000 0.455 527 P HA -0.017 nan 4.420 nan 0.000 0.271 527 P C -1.000 176.297 177.300 -0.005 0.000 1.218 527 P CA -0.067 62.824 63.100 -0.348 0.000 0.780 527 P CB 0.418 31.921 31.700 -0.328 0.000 0.901 528 Y N 0.981 121.164 120.300 -0.195 0.000 2.712 528 Y HA -0.043 4.501 4.550 -0.010 0.000 0.333 528 Y C 1.462 177.339 175.900 -0.038 0.000 1.225 528 Y CA 0.328 58.405 58.100 -0.039 0.000 1.499 528 Y CB -0.343 38.144 38.460 0.044 0.000 1.288 528 Y HN 0.354 nan 8.280 nan 0.000 0.575 529 D N 4.339 124.784 120.400 0.074 0.000 2.352 529 D HA 0.034 4.667 4.640 -0.011 0.000 0.245 529 D C 0.777 177.116 176.300 0.066 0.000 1.224 529 D CA 0.109 54.134 54.000 0.041 0.000 0.879 529 D CB 0.469 41.272 40.800 0.004 0.000 1.057 529 D HN 0.639 nan 8.370 nan 0.000 0.491 530 L N 3.054 124.317 121.223 0.066 0.000 2.551 530 L HA -0.134 4.200 4.340 -0.011 0.000 0.230 530 L C 2.127 179.028 176.870 0.051 0.000 1.163 530 L CA 0.740 55.619 54.840 0.066 0.000 0.826 530 L CB -0.268 41.811 42.059 0.034 0.000 0.943 530 L HN 0.412 nan 8.230 nan 0.000 0.452 531 A N -0.636 122.208 122.820 0.039 0.000 2.081 531 A HA -0.033 4.280 4.320 -0.011 0.000 0.214 531 A C 1.887 179.494 177.584 0.038 0.000 1.158 531 A CA 0.876 52.933 52.037 0.033 0.000 0.724 531 A CB 0.123 19.137 19.000 0.023 0.000 0.826 531 A HN 0.465 nan 8.150 nan 0.000 0.463 532 E N -1.123 119.099 120.200 0.037 0.000 2.640 532 E HA 0.033 4.377 4.350 -0.011 0.000 0.197 532 E C -0.922 175.696 176.600 0.029 0.000 0.925 532 E CA -0.355 56.066 56.400 0.035 0.000 1.604 532 E CB 0.362 30.073 29.700 0.019 0.000 1.769 532 E HN 0.337 nan 8.360 nan 0.000 0.965 533 D N 2.071 122.468 120.400 -0.006 0.000 2.424 533 D HA 0.222 4.856 4.640 -0.011 0.000 0.244 533 D C -0.236 176.099 176.300 0.059 0.000 1.134 533 D CA 0.831 54.766 54.000 -0.110 0.000 0.881 533 D CB 1.182 41.741 40.800 -0.402 0.000 1.191 533 D HN -0.074 nan 8.370 nan 0.000 0.445 534 E N 0.346 120.590 120.200 0.074 0.000 2.292 534 E HA 0.300 4.644 4.350 -0.011 0.000 0.272 534 E C -1.208 175.610 176.600 0.363 0.000 0.881 534 E CA -0.600 55.980 56.400 0.301 0.000 0.754 534 E CB 1.308 31.155 29.700 0.246 0.000 1.201 534 E HN 0.344 nan 8.360 nan 0.000 0.425 535 C N 3.466 123.054 119.300 0.480 0.000 2.653 535 C HA 0.183 4.636 4.460 -0.011 0.000 0.421 535 C C 0.451 175.781 174.990 0.568 0.000 1.334 535 C CA -0.455 58.894 59.018 0.552 0.000 1.885 535 C CB -1.057 26.913 27.740 0.383 0.000 2.645 535 C HN 0.676 nan 8.230 nan 0.000 0.601 536 F N 3.494 123.790 119.950 0.576 0.000 2.578 536 F HA 0.280 4.800 4.527 -0.011 0.000 0.381 536 F C 0.437 176.514 175.800 0.461 0.000 1.069 536 F CA -0.261 58.033 58.000 0.491 0.000 1.231 536 F CB 0.186 39.531 39.000 0.576 0.000 1.086 536 F HN 0.634 nan 8.300 nan 0.000 0.564 537 C N 9.662 128.561 119.300 -0.669 0.000 2.294 537 C HA 0.452 4.906 4.460 -0.011 0.000 0.319 537 C C -0.428 173.972 174.990 -0.982 0.000 1.164 537 C CA -1.218 57.377 59.018 -0.705 0.000 1.497 537 C CB -1.036 26.239 27.740 -0.775 0.000 2.061 537 C HN 0.871 nan 8.230 nan 0.000 0.438 538 L N 5.841 126.572 121.223 -0.820 0.000 2.578 538 L HA 0.329 4.662 4.340 -0.011 0.000 0.279 538 L C 0.786 177.497 176.870 -0.266 0.000 1.227 538 L CA 0.697 55.269 54.840 -0.447 0.000 0.900 538 L CB 0.421 42.471 42.059 -0.016 0.000 1.144 538 L HN 0.813 nan 8.230 nan 0.000 0.496 539 A N 5.089 127.792 122.820 -0.195 0.000 2.444 539 A HA 0.571 4.885 4.320 -0.011 0.000 0.273 539 A C 0.630 178.162 177.584 -0.086 0.000 1.136 539 A CA 0.150 52.098 52.037 -0.148 0.000 0.799 539 A CB -0.177 18.744 19.000 -0.131 0.000 1.081 539 A HN 0.890 nan 8.150 nan 0.000 0.509 540 R N 0.000 120.452 120.500 -0.080 0.000 2.786 540 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 540 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 540 R CB 0.000 30.277 30.300 -0.037 0.000 0.687 540 R HN 0.000 nan 8.270 nan 0.000 0.535