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 3c8w_1_D DATA FIRST_RESID 5 DATA SEQUENCE LSANSLEGVI DNEFSXPAPR WLNTYPAGPY RFINREFFII AYETDPDLLQ DATA SEQUENCE AILPPDXELL EPVVKFEFIR XPDSTGFGDY TESGQVVPVR YKGEEGGFTI DATA SEQUENCE SXFLDCHAPI AGGREIWGFP XKLAKPKLFV EEDTLIGILK YGSIDIAIAT DATA SEQUENCE XGYKHRPLDA EKVLESVKKP VFLLKNIPNV DGTPLVNQLT KTYLTDITVK DATA SEQUENCE GAWTGPGSLE LHPHALAPIS NLYIKKIVSV SHFITDLTLP YGKVVADYLA 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.877 176.870 0.012 0.000 1.165 5 L CA 0.000 54.846 54.840 0.010 0.000 0.813 5 L CB 0.000 42.065 42.059 0.011 0.000 0.961 6 S N 0.321 116.029 115.700 0.014 0.000 2.656 6 S HA 0.961 5.431 4.470 -0.000 0.000 0.273 6 S C -1.131 173.480 174.600 0.019 0.000 1.168 6 S CA 0.110 58.320 58.200 0.016 0.000 0.817 6 S CB 2.447 65.658 63.200 0.018 0.000 1.146 6 S HN 2.057 nan 8.310 nan 0.000 0.475 7 A N 1.317 124.150 122.820 0.021 0.000 2.571 7 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 7 A C -2.043 175.554 177.584 0.022 0.000 1.005 7 A CA -0.891 51.160 52.037 0.023 0.000 0.682 7 A CB 0.516 19.528 19.000 0.019 0.000 1.292 7 A HN 0.744 nan 8.150 nan 0.000 0.420 8 N N 0.661 119.378 118.700 0.027 0.000 2.321 8 N HA 0.419 5.159 4.740 -0.000 0.000 0.299 8 N C 1.068 176.588 175.510 0.018 0.000 1.048 8 N CA 0.174 53.236 53.050 0.020 0.000 0.836 8 N CB 1.998 40.501 38.487 0.027 0.000 1.269 8 N HN 0.843 nan 8.380 nan 0.000 0.486 9 S N 0.347 116.050 115.700 0.006 0.000 2.507 9 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 9 S C 0.944 175.547 174.600 0.006 0.000 0.988 9 S CA 0.418 58.620 58.200 0.004 0.000 0.944 9 S CB -0.509 62.688 63.200 -0.005 0.000 0.762 9 S HN 0.538 nan 8.310 nan 0.000 0.526 10 L N -1.516 119.710 121.223 0.005 0.000 2.400 10 L HA 0.894 5.234 4.340 -0.000 0.000 0.264 10 L C -0.019 176.886 176.870 0.058 0.000 1.061 10 L CA 0.245 55.090 54.840 0.008 0.000 0.799 10 L CB 0.233 42.266 42.059 -0.044 0.000 1.240 10 L HN 0.270 nan 8.230 nan 0.000 0.461 11 E N 0.195 120.443 120.200 0.080 0.000 2.980 11 E HA 0.489 4.839 4.350 -0.000 0.000 0.187 11 E C 0.132 176.789 176.600 0.095 0.000 1.217 11 E CA 0.528 57.011 56.400 0.138 0.000 0.606 11 E CB -1.797 27.977 29.700 0.122 0.000 0.753 11 E HN 2.525 nan 8.360 nan 0.000 0.397 12 G N -0.705 108.151 108.800 0.093 0.000 2.850 12 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 12 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 12 G C 0.657 175.711 174.900 0.257 0.000 1.164 12 G CA 0.074 45.241 45.100 0.112 0.000 0.826 12 G HN 1.920 nan 8.290 nan 0.000 0.586 13 V N 4.865 124.963 119.914 0.306 0.000 1.929 13 V HA 0.137 4.257 4.120 -0.000 0.000 0.238 13 V C 1.712 177.853 176.094 0.078 0.000 1.719 13 V CA 1.151 63.537 62.300 0.144 0.000 1.654 13 V CB -1.132 30.792 31.823 0.168 0.000 1.574 13 V HN 0.613 nan 8.190 nan 0.000 0.497 14 I N 1.360 121.963 120.570 0.054 0.000 3.428 14 I HA 0.099 4.269 4.170 -0.000 0.000 0.286 14 I C 0.827 176.947 176.117 0.006 0.000 1.287 14 I CA 0.422 61.740 61.300 0.029 0.000 1.396 14 I CB 0.085 38.100 38.000 0.026 0.000 1.062 14 I HN 0.496 nan 8.210 nan 0.000 0.471 15 D N 1.697 122.095 120.400 -0.004 0.000 2.500 15 D HA 0.048 4.688 4.640 -0.000 0.000 0.219 15 D C -0.187 176.098 176.300 -0.025 0.000 1.137 15 D CA -0.052 53.930 54.000 -0.029 0.000 0.946 15 D CB -0.049 40.720 40.800 -0.051 0.000 1.022 15 D HN -0.090 nan 8.370 nan 0.000 0.518 16 N N 2.968 121.656 118.700 -0.020 0.000 3.044 16 N HA 0.049 4.789 4.740 -0.000 0.000 0.254 16 N C 0.705 176.191 175.510 -0.039 0.000 1.253 16 N CA -0.256 52.793 53.050 -0.002 0.000 0.944 16 N CB 0.527 39.022 38.487 0.013 0.000 1.217 16 N HN 0.279 nan 8.380 nan 0.000 0.498 17 E N 0.432 120.585 120.200 -0.078 0.000 2.204 17 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 17 E C 0.045 176.343 176.600 -0.502 0.000 0.990 17 E CA 1.158 57.384 56.400 -0.290 0.000 0.821 17 E CB 0.052 29.537 29.700 -0.357 0.000 0.750 17 E HN 0.573 nan 8.360 nan 0.000 0.477 18 F N 0.270 120.215 119.950 -0.008 0.000 2.683 18 F HA 0.192 4.719 4.527 -0.000 0.000 0.306 18 F C 0.631 176.412 175.800 -0.032 0.000 1.102 18 F CA -0.268 57.720 58.000 -0.020 0.000 1.244 18 F CB 0.341 39.333 39.000 -0.013 0.000 1.029 18 F HN -0.292 nan 8.300 nan 0.000 0.545 22 A N 1.982 124.818 122.820 0.026 0.000 2.586 22 A HA 0.649 4.969 4.320 -0.000 0.000 0.320 22 A C -2.476 175.131 177.584 0.039 0.000 1.281 22 A CA -0.843 51.212 52.037 0.030 0.000 0.775 22 A CB 0.299 19.313 19.000 0.024 0.000 1.122 22 A HN 0.062 nan 8.150 nan 0.000 0.470 23 P HA 0.335 nan 4.420 nan 0.000 0.277 23 P C -0.386 176.960 177.300 0.077 0.000 1.240 23 P CA -0.548 62.588 63.100 0.059 0.000 0.798 23 P CB 0.802 32.539 31.700 0.062 0.000 0.979 24 R N 1.412 121.955 120.500 0.071 0.000 2.340 24 R HA 0.088 4.428 4.340 -0.000 0.000 0.300 24 R C 0.757 177.135 176.300 0.129 0.000 1.069 24 R CA -0.470 55.687 56.100 0.095 0.000 0.984 24 R CB 0.132 30.462 30.300 0.050 0.000 1.003 24 R HN 0.632 nan 8.270 nan 0.000 0.459 25 W N 5.225 126.524 121.300 -0.002 0.000 2.381 25 W HA -0.076 4.584 4.660 -0.000 0.000 0.301 25 W C -0.048 176.470 176.519 -0.002 0.000 1.205 25 W CA 0.575 57.919 57.345 -0.001 0.000 1.285 25 W CB 0.124 29.584 29.460 0.001 0.000 1.133 25 W HN 0.423 nan 8.180 nan 0.000 0.521 26 L N 3.200 124.376 121.223 -0.078 0.000 2.261 26 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 26 L C -0.636 176.126 176.870 -0.180 0.000 1.059 26 L CA -0.129 54.531 54.840 -0.300 0.000 0.816 26 L CB 0.065 42.069 42.059 -0.092 0.000 1.191 26 L HN -0.125 nan 8.230 nan 0.000 0.431 27 N N 2.818 121.383 118.700 -0.225 0.000 2.508 27 N HA 0.387 5.127 4.740 -0.000 0.000 0.285 27 N C 0.394 175.818 175.510 -0.143 0.000 1.144 27 N CA -0.281 52.664 53.050 -0.175 0.000 0.978 27 N CB 1.698 40.094 38.487 -0.151 0.000 1.180 27 N HN 0.601 nan 8.380 nan 0.000 0.484 28 T N -0.417 114.014 114.554 -0.204 0.000 2.969 28 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 28 T C -0.709 174.037 174.700 0.076 0.000 1.021 28 T CA 0.565 62.631 62.100 -0.057 0.000 1.003 28 T CB 0.105 68.987 68.868 0.022 0.000 1.040 28 T HN 0.649 nan 8.240 nan 0.000 0.492 29 Y N 0.085 120.474 120.300 0.148 0.000 2.558 29 Y HA 0.713 5.263 4.550 -0.000 0.000 0.333 29 Y C -3.333 172.723 175.900 0.260 0.000 1.125 29 Y CA -3.181 55.050 58.100 0.218 0.000 1.039 29 Y CB 0.137 38.801 38.460 0.340 0.000 1.331 29 Y HN -0.221 nan 8.280 nan 0.000 0.456 30 P HA 0.528 nan 4.420 nan 0.000 0.281 30 P C -0.587 176.924 177.300 0.352 0.000 1.281 30 P CA -0.412 62.814 63.100 0.210 0.000 0.811 30 P CB 1.062 32.796 31.700 0.057 0.000 1.154 31 A N 0.108 122.901 122.820 -0.046 0.000 2.386 31 A HA 0.546 4.866 4.320 -0.000 0.000 0.248 31 A C 0.842 178.228 177.584 -0.329 0.000 1.082 31 A CA 0.278 52.198 52.037 -0.194 0.000 0.789 31 A CB -0.589 18.108 19.000 -0.505 0.000 1.025 31 A HN 0.645 nan 8.150 nan 0.000 0.490 32 G N 0.343 108.812 108.800 -0.552 0.000 2.543 32 G HA2 0.613 4.573 3.960 -0.000 0.000 0.267 32 G HA3 0.613 4.573 3.960 -0.000 0.000 0.267 32 G C -2.217 172.285 174.900 -0.664 0.000 1.406 32 G CA -0.995 43.306 45.100 -1.331 0.000 1.048 32 G HN 0.676 nan 8.290 nan 0.000 0.548 33 P HA 0.249 nan 4.420 nan 0.000 0.273 33 P C -1.603 175.314 177.300 -0.638 0.000 1.250 33 P CA -0.054 62.714 63.100 -0.554 0.000 0.793 33 P CB 0.415 31.991 31.700 -0.206 0.000 1.011 34 Y N -0.890 119.409 120.300 -0.001 0.000 2.341 34 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 34 Y C 0.822 176.704 175.900 -0.029 0.000 0.965 34 Y CA -0.920 57.137 58.100 -0.071 0.000 1.108 34 Y CB 1.723 40.169 38.460 -0.023 0.000 1.180 34 Y HN 0.197 nan 8.280 nan 0.000 0.458 35 R N 2.573 123.034 120.500 -0.066 0.000 2.393 35 R HA 0.611 4.951 4.340 -0.000 0.000 0.310 35 R C -2.144 174.016 176.300 -0.233 0.000 0.968 35 R CA -0.994 55.093 56.100 -0.022 0.000 0.867 35 R CB 0.328 30.614 30.300 -0.024 0.000 1.124 35 R HN 0.506 nan 8.270 nan 0.000 0.450 36 F N 5.170 125.167 119.950 0.078 0.000 2.493 36 F HA 0.503 5.030 4.527 -0.000 0.000 0.329 36 F C -0.193 175.630 175.800 0.038 0.000 1.126 36 F CA -0.857 57.172 58.000 0.048 0.000 0.937 36 F CB 1.440 40.456 39.000 0.027 0.000 1.146 36 F HN 0.160 nan 8.300 nan 0.000 0.442 37 I N 3.758 124.422 120.570 0.157 0.000 2.441 37 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 37 I C 0.031 176.210 176.117 0.104 0.000 0.994 37 I CA -0.758 60.612 61.300 0.116 0.000 1.144 37 I CB 1.506 39.546 38.000 0.065 0.000 1.314 37 I HN 0.621 nan 8.210 nan 0.000 0.445 38 N N 3.068 121.831 118.700 0.104 0.000 2.735 38 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 38 N C 0.380 175.924 175.510 0.057 0.000 1.083 38 N CA 0.525 53.628 53.050 0.088 0.000 0.703 38 N CB -1.005 37.524 38.487 0.071 0.000 1.005 38 N HN 0.622 nan 8.380 nan 0.000 0.550 39 R N 1.523 122.061 120.500 0.062 0.000 2.343 39 R HA 0.103 4.443 4.340 -0.000 0.000 0.326 39 R C 0.025 176.251 176.300 -0.123 0.000 1.055 39 R CA 0.183 56.231 56.100 -0.086 0.000 0.961 39 R CB 0.368 30.604 30.300 -0.107 0.000 0.978 39 R HN 0.228 nan 8.270 nan 0.000 0.443 40 E N 5.258 125.329 120.200 -0.215 0.000 2.129 40 E HA 0.185 4.535 4.350 -0.000 0.000 0.268 40 E C -1.398 175.066 176.600 -0.226 0.000 0.900 40 E CA -0.681 55.672 56.400 -0.079 0.000 0.755 40 E CB 0.650 30.382 29.700 0.054 0.000 1.117 40 E HN 0.417 nan 8.360 nan 0.000 0.410 41 F N 4.397 124.191 119.950 -0.259 0.000 2.420 41 F HA 0.414 4.941 4.527 -0.000 0.000 0.342 41 F C -0.385 175.362 175.800 -0.089 0.000 1.113 41 F CA -0.853 56.914 58.000 -0.388 0.000 1.059 41 F CB 1.010 39.295 39.000 -1.192 0.000 1.128 41 F HN 0.405 nan 8.300 nan 0.000 0.475 42 F N 5.698 125.713 119.950 0.108 0.000 2.496 42 F HA 0.677 5.203 4.527 -0.000 0.000 0.341 42 F C -1.441 174.499 175.800 0.233 0.000 1.134 42 F CA -2.019 56.072 58.000 0.153 0.000 0.968 42 F CB 0.630 39.664 39.000 0.058 0.000 1.205 42 F HN 0.299 nan 8.300 nan 0.000 0.436 43 I N 7.631 128.323 120.570 0.204 0.000 2.447 43 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 43 I C -0.798 175.364 176.117 0.074 0.000 1.023 43 I CA -0.635 60.722 61.300 0.095 0.000 1.083 43 I CB 2.181 40.309 38.000 0.212 0.000 1.245 43 I HN 0.443 nan 8.210 nan 0.000 0.434 44 I N 5.667 126.254 120.570 0.028 0.000 2.354 44 I HA 0.468 4.638 4.170 -0.000 0.000 0.286 44 I C 0.282 176.521 176.117 0.203 0.000 1.007 44 I CA -0.418 60.947 61.300 0.109 0.000 1.167 44 I CB 1.658 39.690 38.000 0.053 0.000 1.320 44 I HN 0.608 nan 8.210 nan 0.000 0.458 45 A N 7.355 130.272 122.820 0.162 0.000 2.301 45 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 45 A C -1.012 176.675 177.584 0.171 0.000 1.185 45 A CA -0.172 51.931 52.037 0.111 0.000 0.830 45 A CB 0.347 19.383 19.000 0.059 0.000 1.112 45 A HN 0.687 nan 8.150 nan 0.000 0.508 46 Y N -0.697 119.629 120.300 0.043 0.000 2.553 46 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 46 Y C -0.382 175.522 175.900 0.006 0.000 1.019 46 Y CA -1.006 57.108 58.100 0.023 0.000 1.032 46 Y CB 0.923 39.393 38.460 0.016 0.000 1.284 46 Y HN 0.524 nan 8.280 nan 0.000 0.466 47 E N 1.303 121.604 120.200 0.169 0.000 2.313 47 E HA 0.540 4.890 4.350 -0.000 0.000 0.276 47 E C -0.834 175.825 176.600 0.098 0.000 1.031 47 E CA 0.359 56.799 56.400 0.066 0.000 0.857 47 E CB 1.360 31.098 29.700 0.063 0.000 1.040 47 E HN 0.918 nan 8.360 nan 0.000 0.408 48 T N 1.829 116.358 114.554 -0.040 0.000 2.696 48 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 48 T C -1.199 173.373 174.700 -0.213 0.000 1.095 48 T CA -0.547 61.450 62.100 -0.173 0.000 1.026 48 T CB 1.587 70.355 68.868 -0.168 0.000 1.390 48 T HN 0.575 nan 8.240 nan 0.000 0.513 49 D N 1.760 121.936 120.400 -0.374 0.000 2.382 49 D HA 0.228 4.868 4.640 -0.000 0.000 0.259 49 D C -1.244 175.002 176.300 -0.091 0.000 1.224 49 D CA -1.901 52.004 54.000 -0.158 0.000 0.894 49 D CB 1.493 42.238 40.800 -0.092 0.000 1.127 49 D HN 0.180 nan 8.370 nan 0.000 0.487 50 P HA -0.105 nan 4.420 nan 0.000 0.222 50 P C 0.499 177.783 177.300 -0.026 0.000 1.147 50 P CA 0.677 63.755 63.100 -0.038 0.000 0.790 50 P CB 0.510 32.196 31.700 -0.023 0.000 0.780 51 D N -0.275 120.118 120.400 -0.012 0.000 2.183 51 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 51 D C 2.183 178.482 176.300 -0.002 0.000 0.969 51 D CA 0.747 54.745 54.000 -0.002 0.000 0.842 51 D CB -0.585 40.224 40.800 0.014 0.000 0.957 51 D HN 0.209 nan 8.370 nan 0.000 0.484 52 L N 0.200 121.420 121.223 -0.004 0.000 2.017 52 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 52 L C 2.536 179.404 176.870 -0.004 0.000 1.073 52 L CA 0.773 55.615 54.840 0.003 0.000 0.745 52 L CB -0.426 41.629 42.059 -0.006 0.000 0.894 52 L HN 0.025 nan 8.230 nan 0.000 0.432 53 L N -0.947 120.264 121.223 -0.020 0.000 2.046 53 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 53 L C 2.883 179.743 176.870 -0.017 0.000 1.077 53 L CA 1.000 55.832 54.840 -0.013 0.000 0.747 53 L CB -0.617 41.424 42.059 -0.031 0.000 0.896 53 L HN 0.341 nan 8.230 nan 0.000 0.432 54 Q N 0.029 119.813 119.800 -0.027 0.000 2.096 54 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 54 Q C 2.438 178.414 176.000 -0.040 0.000 0.982 54 Q CA 1.810 57.589 55.803 -0.039 0.000 0.850 54 Q CB -0.405 28.313 28.738 -0.034 0.000 0.901 54 Q HN 0.542 nan 8.270 nan 0.000 0.422 55 A N 0.603 123.409 122.820 -0.023 0.000 1.978 55 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 55 A C 2.043 179.614 177.584 -0.022 0.000 1.170 55 A CA 1.202 53.227 52.037 -0.020 0.000 0.636 55 A CB -0.562 18.436 19.000 -0.004 0.000 0.810 55 A HN 0.349 nan 8.150 nan 0.000 0.448 56 I N -0.467 120.099 120.570 -0.007 0.000 3.030 56 I HA 0.029 4.199 4.170 -0.000 0.000 0.270 56 I C 0.254 176.368 176.117 -0.005 0.000 1.211 56 I CA -0.057 61.258 61.300 0.024 0.000 1.479 56 I CB -0.121 37.927 38.000 0.079 0.000 1.105 56 I HN 0.155 nan 8.210 nan 0.000 0.447 57 L N 3.274 124.441 121.223 -0.093 0.000 2.426 57 L HA 0.178 4.518 4.340 -0.000 0.000 0.271 57 L C -1.751 174.947 176.870 -0.288 0.000 1.169 57 L CA -1.660 53.015 54.840 -0.275 0.000 0.836 57 L CB -0.395 41.499 42.059 -0.275 0.000 1.112 57 L HN -0.063 nan 8.230 nan 0.000 0.465 58 P HA 0.232 nan 4.420 nan 0.000 0.274 58 P C -2.559 174.585 177.300 -0.259 0.000 1.260 58 P CA -1.342 61.533 63.100 -0.374 0.000 0.793 58 P CB -0.613 30.828 31.700 -0.431 0.000 1.048 59 P HA 0.067 nan 4.420 nan 0.000 0.268 59 P C -0.240 177.107 177.300 0.077 0.000 1.204 59 P CA 0.961 64.032 63.100 -0.049 0.000 0.768 59 P CB 0.019 31.735 31.700 0.027 0.000 0.842 63 L N 2.893 124.080 121.223 -0.060 0.000 2.290 63 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 63 L C 0.965 177.818 176.870 -0.029 0.000 1.078 63 L CA -0.165 54.649 54.840 -0.044 0.000 0.815 63 L CB 0.621 42.655 42.059 -0.042 0.000 1.162 63 L HN 0.871 nan 8.230 nan 0.000 0.435 64 L N 3.510 124.723 121.223 -0.016 0.000 2.131 64 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 64 L C 0.386 177.249 176.870 -0.011 0.000 1.087 64 L CA 0.765 55.600 54.840 -0.008 0.000 0.767 64 L CB -0.063 41.999 42.059 0.005 0.000 0.917 64 L HN 0.792 nan 8.230 nan 0.000 0.441 65 E N -1.174 119.016 120.200 -0.016 0.000 2.401 65 E HA 0.234 4.584 4.350 -0.000 0.000 0.280 65 E C -2.641 173.939 176.600 -0.032 0.000 1.039 65 E CA -1.888 54.500 56.400 -0.019 0.000 0.814 65 E CB 1.289 30.980 29.700 -0.014 0.000 1.275 65 E HN -0.246 nan 8.360 nan 0.000 0.448 66 P HA 0.140 nan 4.420 nan 0.000 0.226 66 P C -0.600 176.653 177.300 -0.079 0.000 1.783 66 P CA -0.070 62.999 63.100 -0.052 0.000 0.980 66 P CB -0.071 31.606 31.700 -0.037 0.000 1.967 67 V N 1.182 121.038 119.914 -0.097 0.000 2.735 67 V HA 0.366 4.486 4.120 -0.000 0.000 0.310 67 V C 0.072 176.035 176.094 -0.218 0.000 1.061 67 V CA -0.913 61.296 62.300 -0.152 0.000 0.913 67 V CB 2.896 34.667 31.823 -0.088 0.000 1.005 67 V HN -0.081 nan 8.190 nan 0.000 0.428 68 V N 4.003 123.659 119.914 -0.431 0.000 2.417 68 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 68 V C -0.081 175.795 176.094 -0.363 0.000 1.024 68 V CA -0.936 61.089 62.300 -0.458 0.000 0.861 68 V CB 1.840 33.209 31.823 -0.756 0.000 0.985 68 V HN 0.805 nan 8.190 nan 0.000 0.436 69 K N 4.959 125.271 120.400 -0.147 0.000 2.268 69 K HA 0.386 4.706 4.320 -0.000 0.000 0.276 69 K C -0.908 175.691 176.600 -0.001 0.000 1.080 69 K CA -0.262 56.005 56.287 -0.033 0.000 0.910 69 K CB 0.983 33.481 32.500 -0.003 0.000 1.163 69 K HN 0.507 nan 8.250 nan 0.000 0.465 70 F N 4.142 124.095 119.950 0.005 0.000 2.424 70 F HA 0.064 4.591 4.527 -0.000 0.000 0.356 70 F C 0.439 176.203 175.800 -0.059 0.000 1.110 70 F CA -0.296 57.712 58.000 0.013 0.000 1.161 70 F CB 0.671 39.746 39.000 0.124 0.000 1.115 70 F HN 0.492 nan 8.300 nan 0.000 0.507 71 E N 4.867 124.876 120.200 -0.319 0.000 2.288 71 E HA 0.460 4.810 4.350 -0.000 0.000 0.268 71 E C -1.919 174.491 176.600 -0.316 0.000 0.885 71 E CA -0.790 55.520 56.400 -0.151 0.000 0.767 71 E CB 2.010 31.661 29.700 -0.083 0.000 1.220 71 E HN 0.398 nan 8.360 nan 0.000 0.427 72 F N 1.844 121.771 119.950 -0.037 0.000 2.467 72 F HA 0.503 5.030 4.527 -0.000 0.000 0.336 72 F C -0.275 175.498 175.800 -0.044 0.000 1.123 72 F CA -0.725 57.282 58.000 0.010 0.000 0.964 72 F CB 1.560 40.629 39.000 0.115 0.000 1.136 72 F HN 0.348 nan 8.300 nan 0.000 0.447 73 I N 3.656 124.225 120.570 -0.001 0.000 2.478 73 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 73 I C -0.276 175.735 176.117 -0.177 0.000 1.042 73 I CA -0.869 60.287 61.300 -0.240 0.000 1.067 73 I CB 2.089 39.781 38.000 -0.515 0.000 1.233 73 I HN 0.491 nan 8.210 nan 0.000 0.431 77 D N 1.017 121.409 120.400 -0.013 0.000 2.472 77 D HA 0.396 5.036 4.640 -0.000 0.000 0.248 77 D C -1.263 175.001 176.300 -0.060 0.000 1.271 77 D CA -0.020 53.974 54.000 -0.009 0.000 0.888 77 D CB 0.717 41.521 40.800 0.008 0.000 1.337 77 D HN -0.054 nan 8.370 nan 0.000 0.526 78 S N 1.377 117.021 115.700 -0.094 0.000 2.640 78 S HA 0.400 4.870 4.470 -0.000 0.000 0.320 78 S C 0.222 174.709 174.600 -0.188 0.000 1.097 78 S CA -0.852 57.154 58.200 -0.322 0.000 1.092 78 S CB 1.198 64.283 63.200 -0.192 0.000 0.988 78 S HN 0.466 nan 8.310 nan 0.000 0.470 79 T N 0.599 115.003 114.554 -0.250 0.000 2.934 79 T HA 0.434 4.784 4.350 -0.000 0.000 0.306 79 T C 1.542 176.175 174.700 -0.111 0.000 1.042 79 T CA 0.465 62.485 62.100 -0.134 0.000 1.145 79 T CB 0.302 69.095 68.868 -0.126 0.000 0.982 79 T HN 1.361 nan 8.240 nan 0.000 0.544 80 G N 2.571 111.327 108.800 -0.074 0.000 2.458 80 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 80 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 80 G C 0.532 175.396 174.900 -0.061 0.000 1.113 80 G CA 0.543 45.583 45.100 -0.101 0.000 0.655 80 G HN 0.689 nan 8.290 nan 0.000 0.513 81 F N 1.520 121.520 119.950 0.084 0.000 2.678 81 F HA 0.496 5.023 4.527 -0.000 0.000 0.291 81 F C 2.014 177.890 175.800 0.126 0.000 1.123 81 F CA 1.239 59.270 58.000 0.051 0.000 1.395 81 F CB 0.316 39.334 39.000 0.032 0.000 1.121 81 F HN 1.124 nan 8.300 nan 0.000 0.592 82 G N 0.218 109.212 108.800 0.323 0.000 2.464 82 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 82 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 82 G C -1.350 173.721 174.900 0.285 0.000 1.186 82 G CA -0.240 45.017 45.100 0.261 0.000 1.010 82 G HN 0.179 nan 8.290 nan 0.000 0.585 83 D N 0.495 121.058 120.400 0.271 0.000 2.462 83 D HA 0.645 5.285 4.640 -0.000 0.000 0.245 83 D C -0.458 175.993 176.300 0.252 0.000 1.122 83 D CA -0.245 53.852 54.000 0.161 0.000 0.864 83 D CB 0.501 41.358 40.800 0.095 0.000 1.098 83 D HN 0.940 nan 8.370 nan 0.000 0.541 84 Y N -0.546 119.783 120.300 0.048 0.000 2.725 84 Y HA 0.698 5.248 4.550 -0.000 0.000 0.333 84 Y C -1.397 174.518 175.900 0.024 0.000 1.242 84 Y CA -1.027 57.092 58.100 0.031 0.000 1.059 84 Y CB 0.947 39.413 38.460 0.010 0.000 1.306 84 Y HN 0.048 nan 8.280 nan 0.000 0.454 85 T N 1.691 116.354 114.554 0.181 0.000 2.900 85 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 85 T C -1.607 173.179 174.700 0.143 0.000 1.044 85 T CA -0.791 61.366 62.100 0.095 0.000 0.995 85 T CB 2.118 71.063 68.868 0.128 0.000 1.072 85 T HN 0.721 nan 8.240 nan 0.000 0.473 86 E N 0.918 121.149 120.200 0.050 0.000 2.317 86 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 86 E C -1.551 174.998 176.600 -0.086 0.000 0.885 86 E CA -0.576 55.818 56.400 -0.010 0.000 0.760 86 E CB 2.364 32.003 29.700 -0.102 0.000 1.227 86 E HN 0.571 nan 8.360 nan 0.000 0.434 87 S N 1.249 116.863 115.700 -0.144 0.000 2.541 87 S HA 0.903 5.373 4.470 -0.000 0.000 0.280 87 S C -0.753 173.673 174.600 -0.290 0.000 1.112 87 S CA 0.164 58.103 58.200 -0.436 0.000 0.925 87 S CB 1.420 64.195 63.200 -0.708 0.000 1.067 87 S HN 0.730 nan 8.310 nan 0.000 0.479 88 G N 1.942 110.400 108.800 -0.570 0.000 2.488 88 G HA2 0.520 4.480 3.960 -0.000 0.000 0.301 88 G HA3 0.520 4.480 3.960 -0.000 0.000 0.301 88 G C -2.293 172.168 174.900 -0.733 0.000 1.339 88 G CA -0.643 44.173 45.100 -0.473 0.000 0.803 88 G HN 0.649 nan 8.290 nan 0.000 0.482 89 Q N -0.731 118.820 119.800 -0.414 0.000 2.340 89 Q HA 0.659 4.999 4.340 -0.000 0.000 0.268 89 Q C -1.098 174.797 176.000 -0.174 0.000 1.031 89 Q CA -0.793 54.836 55.803 -0.290 0.000 0.804 89 Q CB 3.119 31.779 28.738 -0.130 0.000 1.286 89 Q HN 0.382 nan 8.270 nan 0.000 0.448 90 V N 2.201 122.039 119.914 -0.126 0.000 2.709 90 V HA 0.515 4.635 4.120 -0.000 0.000 0.308 90 V C -0.611 175.463 176.094 -0.032 0.000 1.062 90 V CA -0.846 61.413 62.300 -0.068 0.000 0.901 90 V CB 2.098 33.898 31.823 -0.038 0.000 1.003 90 V HN 0.515 nan 8.190 nan 0.000 0.425 91 V N 5.817 125.749 119.914 0.031 0.000 2.513 91 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 91 V C -2.295 173.844 176.094 0.077 0.000 1.035 91 V CA -1.989 60.337 62.300 0.044 0.000 0.889 91 V CB 2.282 34.160 31.823 0.091 0.000 0.988 91 V HN 0.757 nan 8.190 nan 0.000 0.440 92 P HA 0.333 nan 4.420 nan 0.000 0.276 92 P C -0.828 176.502 177.300 0.049 0.000 1.235 92 P CA 0.100 63.231 63.100 0.051 0.000 0.772 92 P CB 1.442 33.155 31.700 0.022 0.000 0.871 93 V N 1.052 121.010 119.914 0.073 0.000 3.181 93 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 93 V C -0.756 175.357 176.094 0.031 0.000 1.214 93 V CA -1.344 60.969 62.300 0.023 0.000 1.053 93 V CB 2.531 34.336 31.823 -0.031 0.000 1.069 93 V HN 0.493 nan 8.190 nan 0.000 0.441 94 R N 0.954 121.439 120.500 -0.025 0.000 2.513 94 R HA 0.632 4.972 4.340 -0.000 0.000 0.301 94 R C -2.364 173.897 176.300 -0.065 0.000 0.968 94 R CA -0.605 55.486 56.100 -0.015 0.000 0.872 94 R CB 1.798 32.089 30.300 -0.015 0.000 1.177 94 R HN 0.952 nan 8.270 nan 0.000 0.444 95 Y N 4.005 124.155 120.300 -0.251 0.000 2.331 95 Y HA 0.226 4.776 4.550 -0.000 0.000 0.326 95 Y C -0.713 175.106 175.900 -0.135 0.000 1.020 95 Y CA -0.757 57.138 58.100 -0.341 0.000 1.136 95 Y CB 1.261 39.213 38.460 -0.847 0.000 1.157 95 Y HN 0.758 nan 8.280 nan 0.000 0.444 96 K N 4.741 124.763 120.400 -0.631 0.000 3.156 96 K HA -0.232 4.088 4.320 -0.000 0.000 0.266 96 K C 0.851 177.366 176.600 -0.141 0.000 0.966 96 K CA 1.069 57.107 56.287 -0.415 0.000 0.719 96 K CB -1.570 30.637 32.500 -0.488 0.000 1.333 96 K HN 1.364 nan 8.250 nan 0.000 0.468 97 G N 0.091 108.833 108.800 -0.098 0.000 2.162 97 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 97 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 97 G C -0.201 174.719 174.900 0.033 0.000 0.976 97 G CA 0.676 45.760 45.100 -0.028 0.000 0.655 97 G HN 0.543 nan 8.290 nan 0.000 0.533 98 E N 0.340 120.588 120.200 0.080 0.000 2.210 98 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 98 E C -0.270 176.454 176.600 0.207 0.000 0.883 98 E CA -0.663 55.840 56.400 0.171 0.000 0.761 98 E CB 1.009 30.878 29.700 0.282 0.000 1.156 98 E HN 0.436 nan 8.360 nan 0.000 0.412 99 E N 1.918 122.224 120.200 0.176 0.000 2.249 99 E HA 0.526 4.875 4.350 -0.000 0.000 0.280 99 E C -0.126 176.619 176.600 0.242 0.000 1.016 99 E CA -0.358 56.147 56.400 0.175 0.000 0.830 99 E CB 1.773 31.532 29.700 0.099 0.000 1.081 99 E HN 0.645 nan 8.360 nan 0.000 0.395 100 G N 1.232 110.214 108.800 0.304 0.000 2.677 100 G HA2 0.596 4.556 3.960 -0.000 0.000 0.283 100 G HA3 0.596 4.556 3.960 -0.000 0.000 0.283 100 G C -1.011 174.042 174.900 0.255 0.000 1.221 100 G CA -0.290 44.974 45.100 0.273 0.000 0.851 100 G HN 0.558 nan 8.290 nan 0.000 0.504 101 G N -1.047 107.904 108.800 0.252 0.000 2.542 101 G HA2 0.581 4.541 3.960 -0.000 0.000 0.311 101 G HA3 0.581 4.541 3.960 -0.000 0.000 0.311 101 G C -1.988 173.111 174.900 0.331 0.000 1.298 101 G CA -0.528 44.701 45.100 0.216 0.000 0.973 101 G HN 0.670 nan 8.290 nan 0.000 0.487 102 F N 2.162 122.171 119.950 0.097 0.000 2.427 102 F HA 0.532 5.059 4.527 -0.000 0.000 0.348 102 F C 0.289 176.098 175.800 0.015 0.000 1.125 102 F CA -0.680 57.359 58.000 0.065 0.000 0.989 102 F CB 1.891 40.904 39.000 0.021 0.000 1.165 102 F HN 0.322 nan 8.300 nan 0.000 0.442 103 T N 7.878 122.165 114.554 -0.444 0.000 2.761 103 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 103 T C 1.523 175.872 174.700 -0.586 0.000 0.934 103 T CA -0.126 61.757 62.100 -0.361 0.000 1.091 103 T CB 0.408 69.187 68.868 -0.148 0.000 0.896 103 T HN 0.627 nan 8.240 nan 0.000 0.515 104 I N 0.749 121.104 120.570 -0.359 0.000 3.939 104 I HA 0.321 4.491 4.170 -0.000 0.000 0.313 104 I C 0.845 176.853 176.117 -0.182 0.000 1.274 104 I CA -0.390 60.746 61.300 -0.273 0.000 1.301 104 I CB 0.322 38.259 38.000 -0.104 0.000 1.105 104 I HN 0.543 nan 8.210 nan 0.000 0.427 108 L N 2.460 123.726 121.223 0.071 0.000 2.333 108 L HA 0.594 4.934 4.340 -0.000 0.000 0.263 108 L C 0.256 177.156 176.870 0.049 0.000 1.014 108 L CA -0.636 54.224 54.840 0.033 0.000 0.820 108 L CB 1.553 43.544 42.059 -0.113 0.000 1.352 108 L HN 0.590 nan 8.230 nan 0.000 0.421 109 D N -1.221 119.221 120.400 0.069 0.000 2.463 109 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 109 D C -0.313 176.009 176.300 0.036 0.000 1.174 109 D CA -0.091 53.946 54.000 0.061 0.000 0.829 109 D CB 0.343 41.197 40.800 0.089 0.000 0.993 109 D HN 0.261 nan 8.370 nan 0.000 0.497 110 C N 0.501 119.779 119.300 -0.036 0.000 2.551 110 C HA 0.305 4.765 4.460 -0.000 0.000 0.332 110 C C 1.202 176.117 174.990 -0.125 0.000 1.139 110 C CA -0.652 58.321 59.018 -0.076 0.000 1.328 110 C CB 0.655 28.310 27.740 -0.141 0.000 1.903 110 C HN 0.514 nan 8.230 nan 0.000 0.459 111 H N 3.450 122.454 119.070 -0.109 0.000 2.428 111 H HA -0.044 4.512 4.556 -0.000 0.000 0.296 111 H C 1.830 177.106 175.328 -0.086 0.000 1.062 111 H CA 1.892 57.887 56.048 -0.090 0.000 1.350 111 H CB 0.405 30.150 29.762 -0.029 0.000 1.403 111 H HN 0.864 nan 8.280 nan 0.000 0.533 112 A N 2.135 124.862 122.820 -0.154 0.000 1.873 112 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 112 A C -0.122 177.300 177.584 -0.270 0.000 1.193 112 A CA 1.764 53.766 52.037 -0.059 0.000 0.629 112 A CB -1.458 17.661 19.000 0.197 0.000 0.826 112 A HN 0.488 nan 8.150 nan 0.000 0.447 113 P HA -0.051 nan 4.420 nan 0.000 0.223 113 P C 1.458 178.279 177.300 -0.799 0.000 1.151 113 P CA 0.773 63.071 63.100 -1.336 0.000 0.787 113 P CB -0.129 30.602 31.700 -1.615 0.000 0.788 114 I N 0.276 120.507 120.570 -0.564 0.000 2.163 114 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 114 I C 2.590 178.506 176.117 -0.335 0.000 1.081 114 I CA 1.559 62.634 61.300 -0.374 0.000 1.353 114 I CB -0.883 36.990 38.000 -0.212 0.000 1.054 114 I HN -0.080 nan 8.210 nan 0.000 0.407 115 A N 0.879 123.428 122.820 -0.453 0.000 1.873 115 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 115 A C 2.412 179.770 177.584 -0.376 0.000 1.186 115 A CA 1.835 53.713 52.037 -0.265 0.000 0.616 115 A CB -1.431 17.468 19.000 -0.168 0.000 0.823 115 A HN 0.464 nan 8.150 nan 0.000 0.442 116 G N -0.578 107.807 108.800 -0.693 0.000 2.418 116 G HA2 0.044 4.004 3.960 -0.000 0.000 0.217 116 G HA3 0.044 4.004 3.960 -0.000 0.000 0.217 116 G C 1.545 176.309 174.900 -0.227 0.000 1.158 116 G CA 1.272 45.754 45.100 -1.030 0.000 0.771 116 G HN 0.703 nan 8.290 nan 0.000 0.545 117 G N 0.680 109.423 108.800 -0.094 0.000 2.459 117 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 117 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 117 G C 1.972 177.049 174.900 0.295 0.000 1.183 117 G CA 0.934 46.202 45.100 0.279 0.000 0.776 117 G HN 0.456 nan 8.290 nan 0.000 0.552 118 R N 0.292 120.818 120.500 0.043 0.000 2.075 118 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 118 R C 2.525 178.819 176.300 -0.010 0.000 1.126 118 R CA 1.468 57.582 56.100 0.023 0.000 0.963 118 R CB -0.205 30.083 30.300 -0.020 0.000 0.858 118 R HN 0.454 nan 8.270 nan 0.000 0.435 119 E N -0.091 120.062 120.200 -0.078 0.000 2.318 119 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 119 E C 1.746 178.234 176.600 -0.186 0.000 0.998 119 E CA 0.523 56.862 56.400 -0.101 0.000 0.859 119 E CB 0.268 29.946 29.700 -0.037 0.000 0.812 119 E HN 0.316 nan 8.360 nan 0.000 0.492 120 I N -0.276 120.124 120.570 -0.282 0.000 2.594 120 I HA -0.073 4.097 4.170 -0.000 0.000 0.237 120 I C 2.011 177.880 176.117 -0.413 0.000 1.071 120 I CA 0.567 61.558 61.300 -0.515 0.000 1.427 120 I CB -0.121 37.251 38.000 -1.046 0.000 1.218 120 I HN 0.167 nan 8.210 nan 0.000 0.444 121 W N 0.549 121.844 121.300 -0.008 0.000 2.576 121 W HA 0.252 4.912 4.660 -0.000 0.000 0.275 121 W C 1.365 177.746 176.519 -0.230 0.000 1.241 121 W CA 0.946 58.212 57.345 -0.131 0.000 1.328 121 W CB -0.297 28.996 29.460 -0.279 0.000 1.092 121 W HN 0.430 nan 8.180 nan 0.000 0.586 122 G N 0.087 108.911 108.800 0.041 0.000 2.135 122 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.183 122 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.183 122 G C -0.285 174.560 174.900 -0.092 0.000 1.004 122 G CA -0.781 44.297 45.100 -0.037 0.000 0.677 122 G HN -0.018 nan 8.290 nan 0.000 0.512 123 F N 2.157 122.114 119.950 0.012 0.000 2.608 123 F HA 0.350 4.877 4.527 -0.000 0.000 0.380 123 F C -0.248 175.464 175.800 -0.147 0.000 1.083 123 F CA -0.774 57.164 58.000 -0.104 0.000 1.266 123 F CB 0.402 39.314 39.000 -0.146 0.000 1.076 123 F HN 0.037 nan 8.300 nan 0.000 0.574 127 L N 1.577 122.836 121.223 0.061 0.000 2.326 127 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 127 L C -0.565 176.340 176.870 0.057 0.000 1.092 127 L CA 0.682 55.550 54.840 0.046 0.000 0.810 127 L CB 1.043 43.102 42.059 0.000 0.000 1.153 127 L HN 0.842 nan 8.230 nan 0.000 0.439 128 A N 4.006 126.875 122.820 0.081 0.000 2.588 128 A HA 0.666 4.986 4.320 -0.000 0.000 0.309 128 A C -1.337 176.276 177.584 0.049 0.000 1.173 128 A CA -0.685 51.374 52.037 0.036 0.000 0.631 128 A CB 1.031 20.164 19.000 0.223 0.000 1.364 128 A HN 0.382 nan 8.150 nan 0.000 0.526 129 K N 1.510 121.940 120.400 0.049 0.000 2.762 129 K HA 0.363 4.683 4.320 -0.000 0.000 0.180 129 K C -2.923 173.752 176.600 0.125 0.000 1.067 129 K CA -1.514 54.815 56.287 0.070 0.000 0.973 129 K CB 1.232 33.755 32.500 0.037 0.000 1.290 129 K HN 0.494 nan 8.250 nan 0.000 0.604 130 P HA 0.245 nan 4.420 nan 0.000 0.282 130 P C -0.512 176.952 177.300 0.274 0.000 1.249 130 P CA -0.490 62.770 63.100 0.267 0.000 0.806 130 P CB 1.346 33.185 31.700 0.231 0.000 0.984 131 K N 1.579 122.189 120.400 0.350 0.000 2.513 131 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 131 K C -0.993 175.770 176.600 0.271 0.000 0.939 131 K CA -0.707 55.752 56.287 0.287 0.000 0.793 131 K CB 1.916 34.568 32.500 0.253 0.000 1.241 131 K HN 0.486 nan 8.250 nan 0.000 0.431 132 L N 4.268 125.636 121.223 0.242 0.000 2.349 132 L HA 0.881 5.221 4.340 -0.000 0.000 0.278 132 L C -1.181 175.799 176.870 0.184 0.000 0.996 132 L CA -0.446 54.451 54.840 0.095 0.000 0.825 132 L CB 0.681 42.806 42.059 0.110 0.000 1.243 132 L HN 0.783 nan 8.230 nan 0.000 0.412 133 F N 3.246 123.138 119.950 -0.096 0.000 2.713 133 F HA 0.780 5.307 4.527 -0.000 0.000 0.311 133 F C -1.655 174.068 175.800 -0.128 0.000 1.141 133 F CA -1.255 56.692 58.000 -0.088 0.000 0.939 133 F CB 0.984 39.943 39.000 -0.069 0.000 1.325 133 F HN 0.085 nan 8.300 nan 0.000 0.453 134 V N 1.650 121.570 119.914 0.010 0.000 2.427 134 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 134 V C -0.675 175.421 176.094 0.003 0.000 1.034 134 V CA -0.548 61.671 62.300 -0.136 0.000 0.893 134 V CB 1.426 33.116 31.823 -0.222 0.000 0.982 134 V HN 0.847 nan 8.190 nan 0.000 0.452 135 E N 3.586 123.744 120.200 -0.071 0.000 2.220 135 E HA 0.564 4.914 4.350 -0.000 0.000 0.256 135 E C -0.100 176.453 176.600 -0.079 0.000 0.881 135 E CA -0.496 55.905 56.400 0.002 0.000 0.766 135 E CB 1.863 31.637 29.700 0.123 0.000 1.187 135 E HN 0.630 nan 8.360 nan 0.000 0.419 136 E N 1.965 122.110 120.200 -0.093 0.000 3.317 136 E HA -0.351 3.999 4.350 -0.000 0.000 0.436 136 E C 0.496 176.995 176.600 -0.169 0.000 1.571 136 E CA 2.786 59.119 56.400 -0.110 0.000 1.219 136 E CB -0.932 28.729 29.700 -0.064 0.000 1.424 136 E HN 0.920 nan 8.360 nan 0.000 0.457 137 D N -0.095 120.243 120.400 -0.103 0.000 2.340 137 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 137 D C -0.019 176.263 176.300 -0.031 0.000 1.039 137 D CA 0.716 54.686 54.000 -0.050 0.000 0.866 137 D CB 0.170 40.975 40.800 0.009 0.000 0.913 137 D HN 0.148 nan 8.370 nan 0.000 0.523 138 T N 0.834 115.324 114.554 -0.106 0.000 2.848 138 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 138 T C -0.837 173.724 174.700 -0.233 0.000 0.995 138 T CA -0.760 61.255 62.100 -0.141 0.000 0.970 138 T CB 2.124 70.907 68.868 -0.141 0.000 0.976 138 T HN 0.003 nan 8.240 nan 0.000 0.441 139 L N 4.636 125.674 121.223 -0.308 0.000 2.276 139 L HA 0.639 4.979 4.340 -0.000 0.000 0.286 139 L C -1.077 175.423 176.870 -0.617 0.000 1.061 139 L CA -0.192 54.343 54.840 -0.509 0.000 0.807 139 L CB 0.116 41.721 42.059 -0.757 0.000 1.177 139 L HN 0.600 nan 8.230 nan 0.000 0.429 140 I N 4.372 124.503 120.570 -0.730 0.000 2.509 140 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 140 I C 0.250 175.922 176.117 -0.742 0.000 1.020 140 I CA -0.686 60.163 61.300 -0.750 0.000 1.088 140 I CB 2.023 39.373 38.000 -1.083 0.000 1.267 140 I HN 0.727 nan 8.210 nan 0.000 0.430 141 G N 6.766 115.191 108.800 -0.626 0.000 2.557 141 G HA2 0.764 4.723 3.960 -0.000 0.000 0.310 141 G HA3 0.764 4.723 3.960 -0.000 0.000 0.310 141 G C -1.031 173.359 174.900 -0.850 0.000 1.328 141 G CA -0.327 43.986 45.100 -1.311 0.000 0.945 141 G HN 0.457 nan 8.290 nan 0.000 0.494 142 I N 2.211 122.623 120.570 -0.264 0.000 2.436 142 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 142 I C -0.999 175.390 176.117 0.453 0.000 1.010 142 I CA -0.928 60.472 61.300 0.165 0.000 1.098 142 I CB 2.376 40.484 38.000 0.179 0.000 1.266 142 I HN 0.267 nan 8.210 nan 0.000 0.434 143 L N 7.852 129.348 121.223 0.454 0.000 2.294 143 L HA 0.465 4.805 4.340 -0.000 0.000 0.283 143 L C -0.498 176.450 176.870 0.131 0.000 1.015 143 L CA -0.198 54.806 54.840 0.273 0.000 0.831 143 L CB 0.786 42.923 42.059 0.130 0.000 1.217 143 L HN 0.481 nan 8.230 nan 0.000 0.420 144 K N 4.385 124.849 120.400 0.107 0.000 2.206 144 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 144 K C -1.877 174.759 176.600 0.060 0.000 0.967 144 K CA -0.674 55.659 56.287 0.077 0.000 0.844 144 K CB 1.118 33.657 32.500 0.066 0.000 1.099 144 K HN 0.614 nan 8.250 nan 0.000 0.441 145 Y N 4.571 124.829 120.300 -0.070 0.000 2.447 145 Y HA 0.314 4.864 4.550 -0.000 0.000 0.325 145 Y C 0.458 176.326 175.900 -0.054 0.000 0.976 145 Y CA 0.788 58.813 58.100 -0.124 0.000 1.280 145 Y CB 0.988 39.260 38.460 -0.313 0.000 1.104 145 Y HN 1.012 nan 8.280 nan 0.000 0.486 146 G N 2.707 111.389 108.800 -0.197 0.000 2.565 146 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 146 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 146 G C 0.974 175.886 174.900 0.020 0.000 1.165 146 G CA 0.500 45.565 45.100 -0.059 0.000 0.977 146 G HN 0.605 nan 8.290 nan 0.000 0.546 147 S N 0.263 116.006 115.700 0.071 0.000 2.575 147 S HA 0.381 4.851 4.470 -0.000 0.000 0.215 147 S C 0.644 175.285 174.600 0.067 0.000 0.966 147 S CA 0.610 58.843 58.200 0.056 0.000 0.911 147 S CB 0.040 63.271 63.200 0.052 0.000 0.780 147 S HN 0.451 nan 8.310 nan 0.000 0.514 148 I N 2.255 122.897 120.570 0.119 0.000 2.362 148 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 148 I C -0.784 175.388 176.117 0.093 0.000 0.994 148 I CA -0.563 60.807 61.300 0.117 0.000 1.158 148 I CB 1.281 39.412 38.000 0.219 0.000 1.315 148 I HN -0.158 nan 8.210 nan 0.000 0.451 149 D N 7.057 127.474 120.400 0.028 0.000 2.344 149 D HA 0.174 4.814 4.640 -0.000 0.000 0.253 149 D C 1.235 177.581 176.300 0.077 0.000 1.255 149 D CA 0.192 54.215 54.000 0.039 0.000 0.894 149 D CB 0.962 41.764 40.800 0.004 0.000 1.067 149 D HN 0.544 nan 8.370 nan 0.000 0.492 150 I N -0.630 120.002 120.570 0.104 0.000 3.645 150 I HA 0.386 4.556 4.170 -0.000 0.000 0.300 150 I C 0.488 176.662 176.117 0.095 0.000 1.260 150 I CA -0.119 61.251 61.300 0.116 0.000 1.365 150 I CB 0.507 38.515 38.000 0.013 0.000 1.077 150 I HN 0.123 nan 8.210 nan 0.000 0.439 151 A N 1.470 124.352 122.820 0.104 0.000 2.517 151 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 151 A C -1.359 176.311 177.584 0.143 0.000 1.050 151 A CA -0.346 51.714 52.037 0.037 0.000 0.694 151 A CB 1.255 20.214 19.000 -0.068 0.000 1.277 151 A HN 0.202 nan 8.150 nan 0.000 0.400 152 I N 1.447 122.043 120.570 0.044 0.000 2.468 152 I HA 0.649 4.819 4.170 -0.000 0.000 0.285 152 I C 0.277 176.368 176.117 -0.044 0.000 1.039 152 I CA -0.118 61.198 61.300 0.027 0.000 1.074 152 I CB 2.034 40.056 38.000 0.037 0.000 1.228 152 I HN 0.816 nan 8.210 nan 0.000 0.436 153 A N 4.016 126.795 122.820 -0.067 0.000 2.365 153 A HA 0.972 5.292 4.320 -0.000 0.000 0.318 153 A C -0.127 177.498 177.584 0.068 0.000 1.091 153 A CA -0.344 51.678 52.037 -0.025 0.000 0.763 153 A CB 1.395 20.343 19.000 -0.087 0.000 1.248 153 A HN 0.710 nan 8.150 nan 0.000 0.442 157 Y N 3.314 123.487 120.300 -0.211 0.000 2.754 157 Y HA 0.233 4.783 4.550 -0.000 0.000 0.349 157 Y C 1.465 177.360 175.900 -0.008 0.000 1.179 157 Y CA 0.807 58.823 58.100 -0.140 0.000 1.538 157 Y CB 0.177 38.559 38.460 -0.130 0.000 1.200 157 Y HN 0.700 nan 8.280 nan 0.000 0.522 158 K N 4.182 124.296 120.400 -0.477 0.000 3.156 158 K HA -0.352 3.968 4.320 -0.000 0.000 0.266 158 K C 0.729 177.339 176.600 0.018 0.000 0.966 158 K CA 1.086 57.114 56.287 -0.431 0.000 0.719 158 K CB -1.306 30.505 32.500 -1.147 0.000 1.333 158 K HN 0.924 nan 8.250 nan 0.000 0.468 159 H N -0.413 118.646 119.070 -0.018 0.000 2.387 159 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 159 H C 0.658 176.034 175.328 0.079 0.000 1.090 159 H CA 1.052 57.121 56.048 0.036 0.000 1.332 159 H CB 0.346 30.133 29.762 0.042 0.000 1.386 159 H HN 0.245 nan 8.280 nan 0.000 0.516 160 R N 0.179 120.832 120.500 0.256 0.000 2.740 160 R HA 0.272 4.612 4.340 -0.000 0.000 0.273 160 R C -2.780 173.670 176.300 0.251 0.000 0.998 160 R CA -2.034 54.188 56.100 0.203 0.000 0.900 160 R CB 2.167 32.557 30.300 0.150 0.000 1.223 160 R HN 0.014 nan 8.270 nan 0.000 0.466 161 P HA 0.101 nan 4.420 nan 0.000 0.272 161 P C -1.110 176.183 177.300 -0.012 0.000 1.223 161 P CA -0.390 62.746 63.100 0.060 0.000 0.784 161 P CB 0.807 32.517 31.700 0.016 0.000 0.923 162 L N 2.110 123.254 121.223 -0.132 0.000 2.346 162 L HA 0.403 4.742 4.340 -0.000 0.000 0.274 162 L C -0.316 176.453 176.870 -0.169 0.000 1.007 162 L CA -0.765 54.010 54.840 -0.109 0.000 0.818 162 L CB 1.304 43.314 42.059 -0.082 0.000 1.284 162 L HN 0.242 nan 8.230 nan 0.000 0.424 163 D N 3.058 123.383 120.400 -0.124 0.000 2.389 163 D HA 0.212 4.852 4.640 -0.000 0.000 0.263 163 D C 0.938 177.130 176.300 -0.181 0.000 1.255 163 D CA 0.866 54.787 54.000 -0.132 0.000 0.914 163 D CB 1.276 42.019 40.800 -0.095 0.000 1.116 163 D HN 0.689 nan 8.370 nan 0.000 0.502 164 A N 3.441 126.142 122.820 -0.197 0.000 2.066 164 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 164 A C 2.039 179.506 177.584 -0.195 0.000 1.157 164 A CA 1.536 53.435 52.037 -0.229 0.000 0.670 164 A CB -0.661 18.206 19.000 -0.221 0.000 0.804 164 A HN 0.670 nan 8.150 nan 0.000 0.453 165 E N 0.467 120.577 120.200 -0.148 0.000 2.158 165 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 165 E C 1.967 178.487 176.600 -0.134 0.000 0.982 165 E CA 1.216 57.542 56.400 -0.123 0.000 0.823 165 E CB -0.424 29.222 29.700 -0.089 0.000 0.766 165 E HN 0.424 nan 8.360 nan 0.000 0.468 166 K N 0.222 120.537 120.400 -0.142 0.000 2.097 166 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 166 K C 2.261 178.737 176.600 -0.208 0.000 1.050 166 K CA 1.174 57.376 56.287 -0.143 0.000 0.938 166 K CB -0.509 31.918 32.500 -0.121 0.000 0.718 166 K HN 0.350 nan 8.250 nan 0.000 0.442 167 V N 1.766 121.503 119.914 -0.296 0.000 2.343 167 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 167 V C 2.393 178.236 176.094 -0.418 0.000 1.051 167 V CA 1.318 63.325 62.300 -0.488 0.000 1.036 167 V CB -0.485 30.906 31.823 -0.719 0.000 0.654 167 V HN 0.165 nan 8.190 nan 0.000 0.451 168 L N 0.552 121.600 121.223 -0.292 0.000 2.042 168 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 168 L C 2.334 179.111 176.870 -0.155 0.000 1.076 168 L CA 1.985 56.703 54.840 -0.202 0.000 0.749 168 L CB -0.773 41.202 42.059 -0.140 0.000 0.893 168 L HN 0.402 nan 8.230 nan 0.000 0.432 169 E N -1.321 118.795 120.200 -0.140 0.000 2.150 169 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 169 E C 2.220 178.764 176.600 -0.093 0.000 0.985 169 E CA 1.115 57.459 56.400 -0.094 0.000 0.814 169 E CB -0.130 29.523 29.700 -0.078 0.000 0.752 169 E HN 0.560 nan 8.360 nan 0.000 0.466 170 S N 0.161 115.773 115.700 -0.146 0.000 2.395 170 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 170 S C 2.064 176.584 174.600 -0.134 0.000 1.027 170 S CA 0.547 58.665 58.200 -0.137 0.000 0.965 170 S CB 0.067 63.156 63.200 -0.186 0.000 0.812 170 S HN 0.060 nan 8.310 nan 0.000 0.482 171 V N 1.848 121.647 119.914 -0.191 0.000 2.626 171 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 171 V C 2.207 178.266 176.094 -0.059 0.000 1.067 171 V CA 1.494 63.699 62.300 -0.159 0.000 1.081 171 V CB -0.552 31.148 31.823 -0.206 0.000 0.686 171 V HN 0.437 nan 8.190 nan 0.000 0.468 172 K N -0.039 120.337 120.400 -0.040 0.000 2.432 172 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 172 K C 0.701 177.348 176.600 0.078 0.000 1.038 172 K CA 0.197 56.497 56.287 0.022 0.000 0.986 172 K CB 0.051 32.554 32.500 0.005 0.000 0.782 172 K HN 0.443 nan 8.250 nan 0.000 0.485 173 K N 2.358 122.779 120.400 0.035 0.000 2.436 173 K HA 0.045 4.365 4.320 -0.000 0.000 0.275 173 K C -2.394 174.194 176.600 -0.020 0.000 0.999 173 K CA -1.495 54.822 56.287 0.050 0.000 0.980 173 K CB 0.192 32.710 32.500 0.031 0.000 0.919 173 K HN -0.059 nan 8.250 nan 0.000 0.484 174 P HA -0.044 nan 4.420 nan 0.000 0.266 174 P C -0.626 176.341 177.300 -0.554 0.000 1.195 174 P CA -0.080 62.662 63.100 -0.596 0.000 0.768 174 P CB 0.522 31.665 31.700 -0.929 0.000 0.838 175 V N 4.392 123.964 119.914 -0.570 0.000 2.333 175 V HA 0.248 4.368 4.120 -0.000 0.000 0.274 175 V C 0.133 175.925 176.094 -0.503 0.000 1.028 175 V CA -0.161 61.917 62.300 -0.369 0.000 0.851 175 V CB -0.421 31.276 31.823 -0.209 0.000 1.000 175 V HN 0.317 nan 8.190 nan 0.000 0.456 176 F N 5.550 125.467 119.950 -0.055 0.000 2.422 176 F HA 0.766 5.293 4.527 -0.000 0.000 0.333 176 F C 0.076 175.891 175.800 0.026 0.000 1.095 176 F CA -0.705 57.291 58.000 -0.006 0.000 1.038 176 F CB 1.409 40.444 39.000 0.058 0.000 1.156 176 F HN 0.195 nan 8.300 nan 0.000 0.483 177 L N 3.515 124.849 121.223 0.186 0.000 2.472 177 L HA 0.418 4.758 4.340 -0.000 0.000 0.260 177 L C -1.217 175.733 176.870 0.134 0.000 0.963 177 L CA -0.676 54.167 54.840 0.005 0.000 0.829 177 L CB 2.568 44.478 42.059 -0.248 0.000 1.348 177 L HN 0.455 nan 8.230 nan 0.000 0.408 178 L N 3.196 124.506 121.223 0.144 0.000 2.261 178 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 178 L C 0.090 176.990 176.870 0.049 0.000 1.059 178 L CA -0.193 54.737 54.840 0.150 0.000 0.816 178 L CB 1.022 43.190 42.059 0.181 0.000 1.191 178 L HN 0.490 nan 8.230 nan 0.000 0.431 179 K N 4.003 124.433 120.400 0.050 0.000 2.263 179 K HA 0.258 4.578 4.320 -0.000 0.000 0.282 179 K C -0.910 175.711 176.600 0.034 0.000 1.089 179 K CA -0.485 55.813 56.287 0.019 0.000 0.907 179 K CB 0.472 32.972 32.500 0.000 0.000 1.148 179 K HN 0.443 nan 8.250 nan 0.000 0.470 180 N N 4.768 123.482 118.700 0.023 0.000 2.442 180 N HA 0.423 5.163 4.740 -0.000 0.000 0.274 180 N C -1.279 174.240 175.510 0.015 0.000 1.002 180 N CA -0.369 52.697 53.050 0.027 0.000 0.910 180 N CB 1.227 39.729 38.487 0.025 0.000 1.244 180 N HN 0.468 nan 8.380 nan 0.000 0.492 181 I N 2.700 123.279 120.570 0.016 0.000 2.499 181 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 181 I C -2.327 173.798 176.117 0.014 0.000 1.048 181 I CA -2.074 59.233 61.300 0.011 0.000 1.062 181 I CB 2.876 40.879 38.000 0.004 0.000 1.238 181 I HN 0.209 nan 8.210 nan 0.000 0.426 182 P HA 0.189 nan 4.420 nan 0.000 0.276 182 P C -1.008 176.300 177.300 0.013 0.000 1.252 182 P CA -0.496 62.613 63.100 0.014 0.000 0.802 182 P CB 0.605 32.314 31.700 0.015 0.000 1.035 183 N N -0.347 118.361 118.700 0.013 0.000 2.463 183 N HA 0.037 4.777 4.740 -0.000 0.000 0.270 183 N C 0.939 176.456 175.510 0.012 0.000 1.205 183 N CA -0.286 52.770 53.050 0.011 0.000 0.974 183 N CB 0.550 39.044 38.487 0.011 0.000 1.197 183 N HN 0.069 nan 8.380 nan 0.000 0.504 184 V N 0.928 120.848 119.914 0.011 0.000 2.913 184 V HA -0.107 4.013 4.120 -0.000 0.000 0.260 184 V C 0.797 176.898 176.094 0.011 0.000 1.098 184 V CA 2.067 64.374 62.300 0.012 0.000 1.121 184 V CB -0.811 31.019 31.823 0.011 0.000 0.714 184 V HN 0.846 nan 8.190 nan 0.000 0.487 185 D N -0.852 119.554 120.400 0.010 0.000 2.328 185 D HA 0.220 4.860 4.640 -0.000 0.000 0.221 185 D C 1.467 177.773 176.300 0.011 0.000 1.072 185 D CA 0.773 54.779 54.000 0.010 0.000 0.850 185 D CB 0.172 40.978 40.800 0.009 0.000 0.922 185 D HN 0.560 nan 8.370 nan 0.000 0.516 186 G N 0.001 108.808 108.800 0.012 0.000 2.175 186 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 186 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 186 G C 0.511 175.418 174.900 0.012 0.000 0.982 186 G CA 0.537 45.644 45.100 0.012 0.000 0.641 186 G HN 0.815 nan 8.290 nan 0.000 0.527 187 T N -1.217 113.344 114.554 0.012 0.000 2.912 187 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 187 T C -2.803 171.906 174.700 0.015 0.000 0.989 187 T CA -1.736 60.372 62.100 0.013 0.000 0.995 187 T CB 2.491 71.367 68.868 0.012 0.000 1.077 187 T HN 0.022 nan 8.240 nan 0.000 0.531 188 P HA 0.241 nan 4.420 nan 0.000 0.271 188 P C 0.053 177.364 177.300 0.019 0.000 1.216 188 P CA -0.499 62.613 63.100 0.021 0.000 0.771 188 P CB 0.707 32.424 31.700 0.028 0.000 0.864 189 L N 4.472 125.705 121.223 0.018 0.000 2.433 189 L HA 0.259 4.599 4.340 -0.000 0.000 0.200 189 L C -0.086 176.792 176.870 0.014 0.000 1.059 189 L CA 1.359 56.207 54.840 0.013 0.000 0.835 189 L CB 0.443 42.508 42.059 0.009 0.000 1.076 189 L HN 0.060 nan 8.230 nan 0.000 0.481 190 V N 1.235 121.159 119.914 0.017 0.000 2.588 190 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 190 V C -0.836 175.283 176.094 0.042 0.000 1.042 190 V CA -0.573 61.738 62.300 0.020 0.000 0.877 190 V CB 1.472 33.298 31.823 0.005 0.000 0.996 190 V HN 0.357 nan 8.190 nan 0.000 0.425 191 N N 3.690 122.430 118.700 0.067 0.000 2.685 191 N HA 0.358 5.098 4.740 -0.000 0.000 0.252 191 N C -1.100 174.522 175.510 0.186 0.000 1.261 191 N CA -0.311 52.819 53.050 0.134 0.000 0.768 191 N CB 1.119 39.697 38.487 0.153 0.000 1.304 191 N HN 0.764 nan 8.380 nan 0.000 0.536 192 Q N 1.445 121.326 119.800 0.134 0.000 2.387 192 Q HA 0.447 4.787 4.340 -0.000 0.000 0.273 192 Q C -1.210 174.873 176.000 0.138 0.000 1.089 192 Q CA -0.900 54.938 55.803 0.059 0.000 0.824 192 Q CB 2.949 31.690 28.738 0.004 0.000 1.367 192 Q HN 0.384 nan 8.270 nan 0.000 0.443 193 L N 1.942 123.206 121.223 0.068 0.000 2.264 193 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 193 L C -0.472 176.419 176.870 0.034 0.000 1.044 193 L CA 0.198 55.089 54.840 0.085 0.000 0.807 193 L CB 1.261 43.324 42.059 0.007 0.000 1.192 193 L HN 0.749 nan 8.230 nan 0.000 0.425 194 T N 1.826 116.414 114.554 0.057 0.000 2.945 194 T HA 0.581 4.931 4.350 -0.000 0.000 0.286 194 T C -0.523 174.194 174.700 0.029 0.000 1.025 194 T CA -0.889 61.233 62.100 0.038 0.000 1.039 194 T CB 1.605 70.487 68.868 0.023 0.000 1.068 194 T HN 0.637 nan 8.240 nan 0.000 0.497 195 K N 1.003 121.385 120.400 -0.030 0.000 2.482 195 K HA 0.571 4.891 4.320 -0.000 0.000 0.251 195 K C -1.535 174.923 176.600 -0.236 0.000 0.936 195 K CA -0.526 55.610 56.287 -0.252 0.000 0.791 195 K CB 2.025 34.381 32.500 -0.240 0.000 1.213 195 K HN 0.849 nan 8.250 nan 0.000 0.428 196 T N 2.722 117.054 114.554 -0.370 0.000 2.912 196 T HA 0.388 4.738 4.350 -0.000 0.000 0.299 196 T C -1.632 172.874 174.700 -0.323 0.000 1.052 196 T CA -0.531 61.468 62.100 -0.167 0.000 0.996 196 T CB 0.635 69.541 68.868 0.063 0.000 1.070 196 T HN 0.348 nan 8.240 nan 0.000 0.465 197 Y N 1.625 121.929 120.300 0.007 0.000 2.328 197 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 197 Y C 0.375 176.289 175.900 0.024 0.000 0.960 197 Y CA -1.156 56.939 58.100 -0.009 0.000 1.134 197 Y CB 0.883 39.343 38.460 0.001 0.000 1.166 197 Y HN 0.403 nan 8.280 nan 0.000 0.464 198 L N 3.916 125.226 121.223 0.144 0.000 2.456 198 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 198 L C 0.587 177.527 176.870 0.117 0.000 1.189 198 L CA 0.081 54.986 54.840 0.109 0.000 0.846 198 L CB 0.514 42.612 42.059 0.064 0.000 1.111 198 L HN 0.756 nan 8.230 nan 0.000 0.475 199 T N -2.769 111.851 114.554 0.110 0.000 2.888 199 T HA 0.329 4.679 4.350 -0.000 0.000 0.288 199 T C -0.361 174.386 174.700 0.078 0.000 1.063 199 T CA -0.835 61.316 62.100 0.085 0.000 1.010 199 T CB 1.771 70.688 68.868 0.082 0.000 1.214 199 T HN 0.598 nan 8.240 nan 0.000 0.533 200 D N 0.225 120.659 120.400 0.055 0.000 2.697 200 D HA -0.128 4.512 4.640 -0.000 0.000 0.235 200 D C -0.464 175.873 176.300 0.062 0.000 1.167 200 D CA 0.620 54.651 54.000 0.051 0.000 0.656 200 D CB -1.458 39.375 40.800 0.055 0.000 1.025 200 D HN 0.671 nan 8.370 nan 0.000 0.419 201 I N 0.285 120.884 120.570 0.050 0.000 2.371 201 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 201 I C 0.804 176.941 176.117 0.034 0.000 1.028 201 I CA 0.163 61.494 61.300 0.052 0.000 1.345 201 I CB 1.326 39.345 38.000 0.031 0.000 1.407 201 I HN -0.212 nan 8.210 nan 0.000 0.501 202 T N 5.648 120.232 114.554 0.050 0.000 2.809 202 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 202 T C -0.236 174.489 174.700 0.042 0.000 0.992 202 T CA -0.463 61.656 62.100 0.032 0.000 0.957 202 T CB 1.577 70.468 68.868 0.039 0.000 0.942 202 T HN 0.168 nan 8.240 nan 0.000 0.439 203 V N 5.311 125.223 119.914 -0.003 0.000 2.372 203 V HA 0.202 4.322 4.120 -0.000 0.000 0.261 203 V C 1.224 177.299 176.094 -0.032 0.000 1.055 203 V CA -0.166 62.123 62.300 -0.019 0.000 0.930 203 V CB 0.594 32.346 31.823 -0.118 0.000 1.031 203 V HN 0.830 nan 8.190 nan 0.000 0.479 204 K N 3.262 123.668 120.400 0.011 0.000 2.314 204 K HA 0.334 4.654 4.320 -0.000 0.000 0.198 204 K C 0.865 177.444 176.600 -0.036 0.000 1.045 204 K CA 0.662 56.959 56.287 0.016 0.000 0.988 204 K CB 0.636 33.181 32.500 0.074 0.000 0.783 204 K HN 0.808 nan 8.250 nan 0.000 0.484 205 G N -0.008 108.703 108.800 -0.148 0.000 2.547 205 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 205 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 205 G C -2.008 172.312 174.900 -0.967 0.000 1.471 205 G CA -0.403 44.358 45.100 -0.565 0.000 0.798 205 G HN 0.092 nan 8.290 nan 0.000 0.504 206 A N 0.231 122.040 122.820 -1.686 0.000 2.540 206 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 206 A C -1.741 175.131 177.584 -1.187 0.000 1.056 206 A CA -0.635 50.769 52.037 -1.056 0.000 0.700 206 A CB 1.172 19.886 19.000 -0.477 0.000 1.280 206 A HN 0.974 nan 8.150 nan 0.000 0.398 207 W N 0.220 121.549 121.300 0.048 0.000 3.118 207 W HA 0.678 5.338 4.660 -0.000 0.000 0.328 207 W C -0.202 176.379 176.519 0.103 0.000 1.239 207 W CA -0.399 56.973 57.345 0.045 0.000 1.176 207 W CB 2.083 31.538 29.460 -0.009 0.000 1.433 207 W HN 0.840 nan 8.180 nan 0.000 0.562 208 T N -0.324 114.417 114.554 0.311 0.000 2.888 208 T HA 0.883 5.233 4.350 -0.000 0.000 0.288 208 T C -0.392 174.412 174.700 0.174 0.000 1.063 208 T CA 0.131 62.364 62.100 0.221 0.000 1.010 208 T CB 2.007 70.969 68.868 0.156 0.000 1.214 208 T HN 0.867 nan 8.240 nan 0.000 0.533 209 G N 1.320 110.186 108.800 0.109 0.000 2.322 209 G HA2 0.511 4.471 3.960 -0.000 0.000 0.295 209 G HA3 0.511 4.471 3.960 -0.000 0.000 0.295 209 G C -3.222 171.673 174.900 -0.009 0.000 1.369 209 G CA -0.798 44.314 45.100 0.021 0.000 0.821 209 G HN 0.675 nan 8.290 nan 0.000 0.536 210 P HA 0.483 nan 4.420 nan 0.000 0.269 210 P C 0.227 177.509 177.300 -0.030 0.000 1.209 210 P CA 0.375 63.458 63.100 -0.029 0.000 0.776 210 P CB 1.469 33.149 31.700 -0.034 0.000 0.876 211 G N 0.190 109.007 108.800 0.028 0.000 2.672 211 G HA2 0.632 4.592 3.960 -0.000 0.000 0.292 211 G HA3 0.632 4.592 3.960 -0.000 0.000 0.292 211 G C -1.329 173.599 174.900 0.047 0.000 1.375 211 G CA -0.611 44.530 45.100 0.068 0.000 0.890 211 G HN 0.708 nan 8.290 nan 0.000 0.476 212 S N -1.083 114.647 115.700 0.050 0.000 2.588 212 S HA 0.836 5.306 4.470 -0.000 0.000 0.275 212 S C -1.643 172.940 174.600 -0.028 0.000 1.130 212 S CA -0.763 57.438 58.200 0.001 0.000 0.855 212 S CB 2.150 65.341 63.200 -0.014 0.000 1.116 212 S HN 1.479 nan 8.310 nan 0.000 0.472 213 L N 0.716 121.883 121.223 -0.094 0.000 2.472 213 L HA 0.754 5.094 4.340 -0.000 0.000 0.260 213 L C -1.293 175.447 176.870 -0.215 0.000 0.963 213 L CA -0.138 54.594 54.840 -0.180 0.000 0.829 213 L CB 2.060 43.961 42.059 -0.264 0.000 1.348 213 L HN 1.058 nan 8.230 nan 0.000 0.408 214 E N 3.871 123.934 120.200 -0.228 0.000 2.275 214 E HA 0.662 5.012 4.350 -0.000 0.000 0.270 214 E C -1.938 174.479 176.600 -0.305 0.000 0.882 214 E CA -0.599 55.654 56.400 -0.246 0.000 0.758 214 E CB 1.646 31.266 29.700 -0.133 0.000 1.195 214 E HN 0.685 nan 8.360 nan 0.000 0.419 215 L N 3.653 124.637 121.223 -0.398 0.000 2.354 215 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 215 L C -0.462 176.113 176.870 -0.492 0.000 1.005 215 L CA -0.970 53.671 54.840 -0.331 0.000 0.819 215 L CB 1.882 43.794 42.059 -0.246 0.000 1.311 215 L HN 0.524 nan 8.230 nan 0.000 0.423 216 H N 1.126 120.173 119.070 -0.038 0.000 2.717 216 H HA 0.404 4.960 4.556 -0.000 0.000 0.366 216 H C -2.491 172.845 175.328 0.014 0.000 1.132 216 H CA -1.697 54.346 56.048 -0.009 0.000 1.180 216 H CB 2.503 32.266 29.762 0.002 0.000 1.678 216 H HN 0.297 nan 8.280 nan 0.000 0.537 217 P HA 0.136 nan 4.420 nan 0.000 0.274 217 P C -0.409 176.957 177.300 0.110 0.000 1.231 217 P CA 0.161 63.313 63.100 0.086 0.000 0.790 217 P CB 1.485 33.214 31.700 0.048 0.000 0.951 218 H N 0.566 119.629 119.070 -0.012 0.000 3.026 218 H HA 0.343 4.899 4.556 -0.000 0.000 0.352 218 H C 0.453 175.748 175.328 -0.054 0.000 1.090 218 H CA -0.334 55.688 56.048 -0.043 0.000 1.268 218 H CB 2.326 32.017 29.762 -0.118 0.000 1.816 218 H HN 0.390 nan 8.280 nan 0.000 0.518 219 A N 4.363 127.131 122.820 -0.086 0.000 1.978 219 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 219 A C 1.657 179.323 177.584 0.138 0.000 1.170 219 A CA 1.373 53.425 52.037 0.025 0.000 0.636 219 A CB -0.144 18.832 19.000 -0.040 0.000 0.810 219 A HN 0.590 nan 8.150 nan 0.000 0.448 220 L N -2.217 119.202 121.223 0.326 0.000 2.808 220 L HA 0.392 4.732 4.340 -0.000 0.000 0.246 220 L C 0.688 177.461 176.870 -0.162 0.000 1.153 220 L CA 0.401 55.304 54.840 0.104 0.000 0.956 220 L CB 0.418 42.587 42.059 0.184 0.000 1.270 220 L HN 0.324 nan 8.230 nan 0.000 0.528 221 A N 0.488 123.212 122.820 -0.160 0.000 3.422 221 A HA 0.459 4.779 4.320 -0.000 0.000 0.271 221 A C -2.450 175.129 177.584 -0.009 0.000 1.104 221 A CA -0.488 51.440 52.037 -0.182 0.000 0.899 221 A CB 0.011 18.573 19.000 -0.731 0.000 1.309 221 A HN -0.123 nan 8.150 nan 0.000 0.580 222 P HA 0.085 nan 4.420 nan 0.000 0.246 222 P C 1.271 178.628 177.300 0.096 0.000 1.686 222 P CA -0.171 62.974 63.100 0.075 0.000 0.867 222 P CB -0.839 30.902 31.700 0.068 0.000 1.733 223 I N -1.745 118.891 120.570 0.110 0.000 2.423 223 I HA -0.218 3.951 4.170 -0.000 0.000 0.254 223 I C 1.705 177.911 176.117 0.149 0.000 1.151 223 I CA 1.834 63.230 61.300 0.161 0.000 1.421 223 I CB -1.130 37.000 38.000 0.216 0.000 1.079 223 I HN 0.016 nan 8.210 nan 0.000 0.431 224 S N 1.078 116.835 115.700 0.095 0.000 2.547 224 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 224 S C 1.496 176.162 174.600 0.110 0.000 0.980 224 S CA 0.849 59.089 58.200 0.066 0.000 0.941 224 S CB -0.777 62.436 63.200 0.022 0.000 0.763 224 S HN 0.502 nan 8.310 nan 0.000 0.532 225 N N 1.783 120.556 118.700 0.121 0.000 2.223 225 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 225 N C 0.332 175.948 175.510 0.176 0.000 1.016 225 N CA 0.789 53.925 53.050 0.143 0.000 0.863 225 N CB -0.475 38.076 38.487 0.108 0.000 0.983 225 N HN 0.494 nan 8.380 nan 0.000 0.429 226 L N 2.395 123.707 121.223 0.148 0.000 2.466 226 L HA 0.186 4.526 4.340 -0.000 0.000 0.248 226 L C -0.460 176.515 176.870 0.174 0.000 1.240 226 L CA -0.823 54.085 54.840 0.113 0.000 1.180 226 L CB -0.900 41.248 42.059 0.148 0.000 1.413 226 L HN 0.160 nan 8.230 nan 0.000 0.406 227 Y N 0.286 120.664 120.300 0.129 0.000 2.457 227 Y HA 0.377 4.927 4.550 -0.000 0.000 0.341 227 Y C 0.217 176.158 175.900 0.069 0.000 1.240 227 Y CA -1.101 57.023 58.100 0.040 0.000 1.437 227 Y CB 0.165 38.629 38.460 0.007 0.000 1.328 227 Y HN 0.145 nan 8.280 nan 0.000 0.588 228 I N 4.202 124.803 120.570 0.052 0.000 2.325 228 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 228 I C 0.660 176.858 176.117 0.136 0.000 1.019 228 I CA -0.259 60.996 61.300 -0.076 0.000 1.302 228 I CB 1.310 39.080 38.000 -0.383 0.000 1.401 228 I HN 0.785 nan 8.210 nan 0.000 0.485 229 K N 5.400 125.903 120.400 0.173 0.000 2.099 229 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 229 K C 0.019 176.678 176.600 0.099 0.000 1.047 229 K CA 0.805 57.188 56.287 0.160 0.000 0.963 229 K CB 0.252 32.841 32.500 0.148 0.000 0.759 229 K HN 0.605 nan 8.250 nan 0.000 0.451 230 K N -0.214 120.249 120.400 0.106 0.000 2.610 230 K HA 0.307 4.627 4.320 -0.000 0.000 0.278 230 K C -1.352 175.317 176.600 0.115 0.000 0.964 230 K CA -0.679 55.657 56.287 0.081 0.000 0.859 230 K CB 0.963 33.504 32.500 0.068 0.000 1.434 230 K HN -0.164 nan 8.250 nan 0.000 0.410 231 I N 2.993 123.616 120.570 0.089 0.000 2.395 231 I HA 0.079 4.249 4.170 -0.000 0.000 0.289 231 I C 1.147 177.323 176.117 0.098 0.000 1.023 231 I CA -0.577 60.791 61.300 0.113 0.000 1.350 231 I CB 1.701 39.749 38.000 0.081 0.000 1.409 231 I HN 0.690 nan 8.210 nan 0.000 0.507 232 V N 2.059 122.037 119.914 0.107 0.000 3.570 232 V HA 0.282 4.402 4.120 -0.000 0.000 0.257 232 V C 0.455 176.595 176.094 0.076 0.000 1.272 232 V CA 0.521 62.868 62.300 0.077 0.000 1.079 232 V CB 0.301 32.160 31.823 0.060 0.000 0.829 232 V HN 0.761 nan 8.190 nan 0.000 0.454 233 S N -0.846 114.911 115.700 0.095 0.000 2.552 233 S HA 0.788 5.258 4.470 -0.000 0.000 0.272 233 S C -1.339 173.342 174.600 0.135 0.000 1.150 233 S CA -0.352 57.909 58.200 0.102 0.000 0.849 233 S CB 2.029 65.281 63.200 0.087 0.000 1.113 233 S HN 0.619 nan 8.310 nan 0.000 0.458 234 V N 1.818 121.825 119.914 0.155 0.000 2.525 234 V HA 0.799 4.919 4.120 -0.000 0.000 0.299 234 V C -0.557 175.694 176.094 0.261 0.000 1.034 234 V CA -0.399 62.031 62.300 0.217 0.000 0.863 234 V CB 1.578 33.520 31.823 0.199 0.000 0.999 234 V HN 1.022 nan 8.190 nan 0.000 0.423 235 S N 2.759 118.675 115.700 0.359 0.000 2.549 235 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 235 S C -1.192 173.757 174.600 0.581 0.000 1.109 235 S CA -0.663 57.797 58.200 0.433 0.000 0.905 235 S CB 1.814 65.284 63.200 0.450 0.000 1.081 235 S HN 0.902 nan 8.310 nan 0.000 0.477 236 H N 1.818 121.151 119.070 0.438 0.000 2.782 236 H HA 0.628 5.184 4.556 -0.000 0.000 0.347 236 H C -1.817 173.834 175.328 0.538 0.000 1.038 236 H CA -0.969 55.305 56.048 0.377 0.000 1.255 236 H CB 0.863 30.771 29.762 0.242 0.000 1.623 236 H HN 0.652 nan 8.280 nan 0.000 0.525 237 F N 3.627 123.714 119.950 0.230 0.000 2.654 237 F HA 0.515 5.042 4.527 -0.000 0.000 0.308 237 F C -2.027 173.889 175.800 0.194 0.000 1.108 237 F CA -1.217 56.816 58.000 0.055 0.000 0.957 237 F CB 1.137 40.104 39.000 -0.056 0.000 1.309 237 F HN 0.360 nan 8.300 nan 0.000 0.446 238 I N 2.179 122.922 120.570 0.289 0.000 2.569 238 I HA 0.810 4.980 4.170 -0.000 0.000 0.296 238 I C -0.923 175.354 176.117 0.267 0.000 1.028 238 I CA -0.218 61.235 61.300 0.256 0.000 1.082 238 I CB 2.153 40.279 38.000 0.210 0.000 1.264 238 I HN 1.033 nan 8.210 nan 0.000 0.429 239 T N 1.553 116.273 114.554 0.276 0.000 2.864 239 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 239 T C -1.443 173.373 174.700 0.192 0.000 1.166 239 T CA -0.897 61.350 62.100 0.245 0.000 1.007 239 T CB 1.831 70.911 68.868 0.354 0.000 1.219 239 T HN 0.381 nan 8.240 nan 0.000 0.506 240 D N 1.258 121.753 120.400 0.158 0.000 2.256 240 D HA 0.763 5.403 4.640 -0.000 0.000 0.246 240 D C -0.277 176.120 176.300 0.162 0.000 1.042 240 D CA -0.241 53.852 54.000 0.154 0.000 0.841 240 D CB 1.796 42.663 40.800 0.112 0.000 1.223 240 D HN 0.819 nan 8.370 nan 0.000 0.470 241 L N -1.358 119.988 121.223 0.204 0.000 2.892 241 L HA 0.743 5.083 4.340 -0.000 0.000 0.269 241 L C -0.904 176.127 176.870 0.270 0.000 1.058 241 L CA -0.656 54.299 54.840 0.191 0.000 0.923 241 L CB 1.718 43.874 42.059 0.162 0.000 1.518 241 L HN 0.099 nan 8.230 nan 0.000 0.402 242 T N 1.998 116.684 114.554 0.221 0.000 2.841 242 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 242 T C -1.266 173.582 174.700 0.247 0.000 1.000 242 T CA -0.159 62.095 62.100 0.256 0.000 0.977 242 T CB 1.509 70.469 68.868 0.153 0.000 0.979 242 T HN 0.750 nan 8.240 nan 0.000 0.446 243 L N 7.239 128.677 121.223 0.359 0.000 2.277 243 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 243 L C -2.504 174.576 176.870 0.350 0.000 1.028 243 L CA -1.824 53.195 54.840 0.298 0.000 0.835 243 L CB 0.664 42.917 42.059 0.324 0.000 1.215 243 L HN 0.339 nan 8.230 nan 0.000 0.425 244 P HA 0.300 nan 4.420 nan 0.000 0.317 244 P C -1.125 176.438 177.300 0.438 0.000 1.301 244 P CA -0.564 62.663 63.100 0.211 0.000 0.799 244 P CB 0.860 32.661 31.700 0.168 0.000 1.344 245 Y N -1.173 119.388 120.300 0.435 0.000 2.330 245 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 245 Y C 1.681 177.786 175.900 0.343 0.000 1.278 245 Y CA 0.953 59.281 58.100 0.380 0.000 1.453 245 Y CB -0.277 38.291 38.460 0.179 0.000 1.342 245 Y HN 0.494 nan 8.280 nan 0.000 0.590 246 G N 0.483 109.562 108.800 0.464 0.000 3.262 246 G HA2 0.712 4.672 3.960 -0.000 0.000 0.229 246 G HA3 0.712 4.672 3.960 -0.000 0.000 0.229 246 G C -1.373 173.632 174.900 0.177 0.000 1.280 246 G CA -1.105 44.174 45.100 0.299 0.000 0.951 246 G HN 0.415 nan 8.290 nan 0.000 0.589 247 K N -0.886 119.587 120.400 0.121 0.000 2.477 247 K HA 0.547 4.867 4.320 -0.000 0.000 0.255 247 K C -1.286 175.347 176.600 0.054 0.000 0.952 247 K CA -0.763 55.572 56.287 0.081 0.000 0.826 247 K CB 2.965 35.524 32.500 0.098 0.000 1.331 247 K HN 0.209 nan 8.250 nan 0.000 0.437 248 V N 2.651 122.584 119.914 0.032 0.000 2.488 248 V HA 0.024 4.144 4.120 -0.000 0.000 0.277 248 V C 0.937 177.051 176.094 0.033 0.000 1.046 248 V CA -0.061 62.248 62.300 0.015 0.000 0.986 248 V CB 1.003 32.819 31.823 -0.012 0.000 0.989 248 V HN 0.741 nan 8.190 nan 0.000 0.475 249 V N 1.798 121.738 119.914 0.044 0.000 3.605 249 V HA 0.796 4.916 4.120 -0.000 0.000 0.284 249 V C 0.472 176.597 176.094 0.051 0.000 1.386 249 V CA 0.570 62.929 62.300 0.099 0.000 1.053 249 V CB 0.195 32.154 31.823 0.226 0.000 0.857 249 V HN 0.917 nan 8.190 nan 0.000 0.436 250 A N 0.336 123.102 122.820 -0.089 0.000 2.566 250 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 250 A C -2.077 175.246 177.584 -0.435 0.000 1.059 250 A CA -0.078 51.787 52.037 -0.285 0.000 0.691 250 A CB 1.875 20.617 19.000 -0.431 0.000 1.282 250 A HN 0.225 nan 8.150 nan 0.000 0.401 251 D N 1.129 121.267 120.400 -0.437 0.000 2.469 251 D HA 0.433 5.073 4.640 -0.000 0.000 0.251 251 D C -0.555 175.543 176.300 -0.338 0.000 1.173 251 D CA -0.234 53.575 54.000 -0.318 0.000 0.882 251 D CB 0.562 41.279 40.800 -0.139 0.000 1.129 251 D HN 0.373 nan 8.370 nan 0.000 0.549 252 Y N 2.371 122.676 120.300 0.008 0.000 2.578 252 Y HA 0.153 4.703 4.550 -0.000 0.000 0.297 252 Y C 1.730 177.633 175.900 0.005 0.000 1.176 252 Y CA 0.340 58.443 58.100 0.005 0.000 1.315 252 Y CB 0.085 38.546 38.460 0.000 0.000 1.031 252 Y HN 0.420 nan 8.280 nan 0.000 0.524 253 L N -1.202 120.068 121.223 0.078 0.000 2.616 253 L HA 0.319 4.659 4.340 -0.000 0.000 0.229 253 L C 1.434 178.319 176.870 0.025 0.000 1.110 253 L CA -0.257 54.615 54.840 0.054 0.000 0.884 253 L CB -0.180 41.903 42.059 0.040 0.000 1.115 253 L HN 0.097 nan 8.230 nan 0.000 0.481 254 A N 0.000 122.822 122.820 0.004 0.000 2.254 254 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 254 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 254 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 254 A HN 0.000 nan 8.150 nan 0.000 0.486