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 1xhy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEcG 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 2 T N 1.536 116.103 114.554 0.021 0.000 2.901 2 T HA 0.165 4.509 4.350 -0.009 0.000 0.301 2 T C 0.038 174.740 174.700 0.004 0.000 1.012 2 T CA -0.358 61.767 62.100 0.040 0.000 1.135 2 T CB 0.514 69.400 68.868 0.029 0.000 0.936 2 T HN 0.186 nan 8.240 nan 0.000 0.539 3 V N 4.636 124.551 119.914 0.001 0.000 2.488 3 V HA 0.141 4.256 4.120 -0.009 0.000 0.277 3 V C 0.386 176.471 176.094 -0.016 0.000 1.046 3 V CA -0.514 61.716 62.300 -0.116 0.000 0.986 3 V CB 1.207 32.776 31.823 -0.424 0.000 0.989 3 V HN 0.658 nan 8.190 nan 0.000 0.475 4 V N 6.567 126.452 119.914 -0.047 0.000 2.385 4 V HA 0.231 4.346 4.120 -0.009 0.000 0.269 4 V C 0.141 176.221 176.094 -0.023 0.000 1.043 4 V CA -0.344 61.949 62.300 -0.013 0.000 0.906 4 V CB 1.397 33.204 31.823 -0.026 0.000 0.995 4 V HN 0.610 nan 8.190 nan 0.000 0.467 5 V N 4.503 124.432 119.914 0.026 0.000 2.407 5 V HA 0.324 4.439 4.120 -0.009 0.000 0.278 5 V C 0.538 176.612 176.094 -0.034 0.000 1.037 5 V CA -0.121 62.180 62.300 0.001 0.000 0.900 5 V CB 1.657 33.518 31.823 0.062 0.000 0.983 5 V HN 0.916 nan 8.190 nan 0.000 0.459 6 T N 3.895 118.410 114.554 -0.066 0.000 2.837 6 T HA 0.604 4.948 4.350 -0.009 0.000 0.285 6 T C -0.211 174.418 174.700 -0.119 0.000 0.984 6 T CA 0.054 62.100 62.100 -0.089 0.000 1.049 6 T CB 1.316 70.133 68.868 -0.086 0.000 0.947 6 T HN 0.930 nan 8.240 nan 0.000 0.472 7 T N 3.534 117.995 114.554 -0.155 0.000 2.647 7 T HA 0.734 5.079 4.350 -0.009 0.000 0.295 7 T C -1.739 172.825 174.700 -0.225 0.000 1.126 7 T CA -0.653 61.333 62.100 -0.191 0.000 1.040 7 T CB 1.133 69.889 68.868 -0.186 0.000 1.472 7 T HN 0.700 nan 8.240 nan 0.000 0.500 8 I N 1.085 121.514 120.570 -0.235 0.000 2.827 8 I HA 0.501 4.665 4.170 -0.009 0.000 0.298 8 I C -1.430 174.608 176.117 -0.132 0.000 1.235 8 I CA -1.203 59.965 61.300 -0.219 0.000 1.021 8 I CB 1.808 39.583 38.000 -0.375 0.000 1.259 8 I HN 0.581 nan 8.210 nan 0.000 0.427 9 L N 5.558 126.737 121.223 -0.074 0.000 2.369 9 L HA 0.412 4.746 4.340 -0.009 0.000 0.279 9 L C -0.604 176.286 176.870 0.033 0.000 1.108 9 L CA 0.297 55.126 54.840 -0.017 0.000 0.852 9 L CB 0.402 42.467 42.059 0.010 0.000 1.169 9 L HN 0.486 nan 8.230 nan 0.000 0.452 10 E N 2.220 122.454 120.200 0.056 0.000 2.343 10 E HA 0.281 4.626 4.350 -0.009 0.000 0.286 10 E C -1.409 175.245 176.600 0.089 0.000 0.915 10 E CA -0.378 56.092 56.400 0.116 0.000 0.784 10 E CB 1.607 31.419 29.700 0.186 0.000 1.251 10 E HN 0.412 nan 8.360 nan 0.000 0.407 11 S N 5.398 121.086 115.700 -0.019 0.000 2.565 11 S HA 0.359 4.824 4.470 -0.009 0.000 0.274 11 S C -1.968 172.194 174.600 -0.730 0.000 1.309 11 S CA -0.924 57.101 58.200 -0.292 0.000 1.043 11 S CB 1.087 64.192 63.200 -0.158 0.000 0.939 11 S HN 0.502 nan 8.310 nan 0.000 0.504 12 P HA 0.232 nan 4.420 nan 0.000 0.254 12 P C -0.209 176.544 177.300 -0.911 0.000 1.620 12 P CA -0.106 62.336 63.100 -1.096 0.000 1.050 12 P CB -0.088 30.815 31.700 -1.329 0.000 1.539 13 Y N -0.084 119.978 120.300 -0.397 0.000 2.206 13 Y HA 0.049 4.594 4.550 -0.009 0.000 0.292 13 Y C 1.343 177.088 175.900 -0.258 0.000 1.123 13 Y CA 0.927 58.897 58.100 -0.217 0.000 1.142 13 Y CB -0.086 38.317 38.460 -0.095 0.000 1.006 13 Y HN -0.248 nan 8.280 nan 0.000 0.518 14 V N 1.270 121.151 119.914 -0.055 0.000 2.655 14 V HA 0.381 4.496 4.120 -0.009 0.000 0.301 14 V C -0.740 175.323 176.094 -0.053 0.000 1.082 14 V CA -1.009 61.238 62.300 -0.089 0.000 0.899 14 V CB 1.754 33.517 31.823 -0.100 0.000 1.014 14 V HN 0.074 nan 8.190 nan 0.000 0.429 15 M N 4.427 124.017 119.600 -0.016 0.000 2.484 15 M HA 0.620 5.094 4.480 -0.009 0.000 0.289 15 M C -0.853 175.513 176.300 0.110 0.000 1.206 15 M CA -0.577 54.738 55.300 0.026 0.000 0.892 15 M CB 2.713 35.299 32.600 -0.024 0.000 1.712 15 M HN 0.400 nan 8.290 nan 0.000 0.462 16 M N 2.030 121.658 119.600 0.047 0.000 2.200 16 M HA 0.294 4.769 4.480 -0.009 0.000 0.355 16 M C -0.116 176.185 176.300 0.000 0.000 1.283 16 M CA -0.044 55.198 55.300 -0.097 0.000 1.124 16 M CB 0.585 32.935 32.600 -0.417 0.000 1.625 16 M HN 0.557 nan 8.290 nan 0.000 0.463 17 K N 1.789 122.210 120.400 0.035 0.000 2.380 17 K HA -0.010 4.304 4.320 -0.009 0.000 0.267 17 K C 0.995 177.699 176.600 0.173 0.000 0.990 17 K CA 0.011 56.362 56.287 0.108 0.000 0.946 17 K CB 0.715 33.271 32.500 0.093 0.000 0.937 17 K HN 0.538 nan 8.250 nan 0.000 0.491 18 K N 1.868 122.347 120.400 0.131 0.000 2.113 18 K HA -0.208 4.107 4.320 -0.009 0.000 0.208 18 K C 0.776 177.412 176.600 0.059 0.000 1.047 18 K CA 1.963 58.316 56.287 0.110 0.000 0.928 18 K CB 0.026 32.570 32.500 0.073 0.000 0.716 18 K HN 0.617 nan 8.250 nan 0.000 0.446 19 N N 0.199 118.917 118.700 0.031 0.000 2.380 19 N HA -0.048 4.687 4.740 -0.009 0.000 0.255 19 N C 0.600 176.058 175.510 -0.085 0.000 1.158 19 N CA -0.014 53.007 53.050 -0.049 0.000 0.878 19 N CB -0.376 38.097 38.487 -0.022 0.000 1.138 19 N HN 0.456 nan 8.380 nan 0.000 0.509 20 H N -0.316 118.725 119.070 -0.048 0.000 2.456 20 H HA 0.049 4.600 4.556 -0.009 0.000 0.296 20 H C 1.098 176.376 175.328 -0.082 0.000 1.079 20 H CA 1.290 57.283 56.048 -0.093 0.000 1.322 20 H CB -0.121 29.552 29.762 -0.147 0.000 1.388 20 H HN 0.290 nan 8.280 nan 0.000 0.538 21 E N 0.206 120.079 120.200 -0.545 0.000 2.265 21 E HA -0.102 4.243 4.350 -0.009 0.000 0.196 21 E C 1.332 177.851 176.600 -0.135 0.000 0.996 21 E CA 0.855 57.070 56.400 -0.308 0.000 0.832 21 E CB 0.033 29.525 29.700 -0.347 0.000 0.756 21 E HN 0.594 nan 8.360 nan 0.000 0.491 22 M N 0.238 119.770 119.600 -0.113 0.000 2.502 22 M HA 0.150 4.625 4.480 -0.009 0.000 0.243 22 M C 0.712 176.989 176.300 -0.039 0.000 1.130 22 M CA 0.479 55.742 55.300 -0.062 0.000 1.055 22 M CB 0.078 32.646 32.600 -0.054 0.000 1.457 22 M HN -0.004 nan 8.290 nan 0.000 0.488 23 L N -0.502 120.700 121.223 -0.035 0.000 2.347 23 L HA 0.466 4.801 4.340 -0.009 0.000 0.268 23 L C -0.172 176.682 176.870 -0.025 0.000 1.019 23 L CA -0.771 54.055 54.840 -0.023 0.000 0.806 23 L CB 1.227 43.276 42.059 -0.017 0.000 1.339 23 L HN -0.003 nan 8.230 nan 0.000 0.463 24 E N -1.122 119.064 120.200 -0.023 0.000 2.383 24 E HA 0.524 4.868 4.350 -0.009 0.000 0.275 24 E C -0.332 176.258 176.600 -0.017 0.000 0.918 24 E CA -0.217 56.172 56.400 -0.020 0.000 0.764 24 E CB 2.232 31.925 29.700 -0.013 0.000 1.252 24 E HN 0.778 nan 8.360 nan 0.000 0.449 25 G N 2.225 111.022 108.800 -0.004 0.000 2.566 25 G HA2 -0.362 3.593 3.960 -0.009 0.000 0.280 25 G HA3 -0.362 3.593 3.960 -0.009 0.000 0.280 25 G C 0.515 175.453 174.900 0.063 0.000 1.225 25 G CA 0.391 45.502 45.100 0.017 0.000 0.966 25 G HN 0.606 nan 8.290 nan 0.000 0.560 26 N N 1.407 120.141 118.700 0.056 0.000 2.364 26 N HA -0.035 4.700 4.740 -0.009 0.000 0.183 26 N C 1.819 177.423 175.510 0.156 0.000 1.022 26 N CA 1.523 54.661 53.050 0.146 0.000 0.883 26 N CB -0.226 38.261 38.487 -0.000 0.000 0.965 26 N HN 0.575 nan 8.380 nan 0.000 0.438 27 E N 0.722 120.957 120.200 0.057 0.000 2.478 27 E HA -0.041 4.304 4.350 -0.009 0.000 0.198 27 E C 1.602 178.201 176.600 -0.002 0.000 1.046 27 E CA 0.206 56.632 56.400 0.043 0.000 0.870 27 E CB -0.131 29.582 29.700 0.021 0.000 0.818 27 E HN 0.426 nan 8.360 nan 0.000 0.527 28 R N -0.388 120.045 120.500 -0.110 0.000 2.148 28 R HA -0.049 4.286 4.340 -0.009 0.000 0.227 28 R C 0.221 176.300 176.300 -0.368 0.000 1.103 28 R CA 0.731 56.649 56.100 -0.303 0.000 0.983 28 R CB 0.010 29.954 30.300 -0.593 0.000 0.874 28 R HN 0.139 nan 8.270 nan 0.000 0.451 29 Y N 0.499 120.817 120.300 0.030 0.000 2.457 29 Y HA 0.271 4.816 4.550 -0.009 0.000 0.333 29 Y C 0.182 176.095 175.900 0.022 0.000 1.119 29 Y CA -1.268 56.835 58.100 0.006 0.000 1.143 29 Y CB 1.284 39.738 38.460 -0.010 0.000 1.230 29 Y HN 0.011 nan 8.280 nan 0.000 0.469 30 E N 0.209 120.501 120.200 0.153 0.000 2.408 30 E HA 0.834 5.179 4.350 -0.009 0.000 0.275 30 E C -0.696 175.750 176.600 -0.258 0.000 0.935 30 E CA -1.199 55.239 56.400 0.064 0.000 0.775 30 E CB 2.633 32.454 29.700 0.203 0.000 1.277 30 E HN 0.884 nan 8.360 nan 0.000 0.455 31 G N 0.136 108.528 108.800 -0.681 0.000 2.361 31 G HA2 -0.164 3.791 3.960 -0.009 0.000 0.331 31 G HA3 -0.164 3.791 3.960 -0.009 0.000 0.331 31 G C -0.523 173.694 174.900 -1.138 0.000 1.324 31 G CA -0.324 43.833 45.100 -1.572 0.000 0.984 31 G HN 0.672 nan 8.290 nan 0.000 0.586 32 Y N -0.171 119.345 120.300 -1.307 0.000 2.114 32 Y HA -0.168 4.377 4.550 -0.008 0.000 0.282 32 Y C 3.031 178.847 175.900 -0.141 0.000 1.165 32 Y CA 3.225 61.054 58.100 -0.452 0.000 1.148 32 Y CB -0.326 38.106 38.460 -0.046 0.000 0.972 32 Y HN 0.572 nan 8.280 nan 0.000 0.504 33 C N -0.988 118.390 119.300 0.131 0.000 2.450 33 C HA -0.088 4.367 4.460 -0.009 0.000 0.279 33 C C 2.723 177.656 174.990 -0.096 0.000 1.335 33 C CA 0.794 59.838 59.018 0.044 0.000 1.749 33 C CB -1.084 26.715 27.740 0.099 0.000 1.963 33 C HN 0.532 nan 8.230 nan 0.000 0.501 34 V N 1.301 121.157 119.914 -0.096 0.000 2.261 34 V HA -0.215 3.900 4.120 -0.009 0.000 0.246 34 V C 2.147 178.231 176.094 -0.016 0.000 1.047 34 V CA 2.278 64.559 62.300 -0.031 0.000 1.015 34 V CB -0.707 31.117 31.823 0.002 0.000 0.642 34 V HN 0.443 nan 8.190 nan 0.000 0.446 35 D N -0.121 120.259 120.400 -0.033 0.000 2.123 35 D HA -0.154 4.481 4.640 -0.009 0.000 0.196 35 D C 1.952 178.181 176.300 -0.118 0.000 0.992 35 D CA 1.178 55.171 54.000 -0.011 0.000 0.833 35 D CB -0.348 40.495 40.800 0.070 0.000 0.954 35 D HN 0.331 nan 8.370 nan 0.000 0.455 36 L N 0.897 121.972 121.223 -0.248 0.000 2.046 36 L HA -0.057 4.278 4.340 -0.009 0.000 0.208 36 L C 2.112 178.842 176.870 -0.234 0.000 1.077 36 L CA 1.774 56.438 54.840 -0.294 0.000 0.747 36 L CB -0.867 40.934 42.059 -0.429 0.000 0.896 36 L HN -0.020 nan 8.230 nan 0.000 0.432 37 A N -0.485 122.202 122.820 -0.222 0.000 1.908 37 A HA -0.129 4.186 4.320 -0.009 0.000 0.218 37 A C 2.452 179.792 177.584 -0.407 0.000 1.181 37 A CA 1.905 53.754 52.037 -0.314 0.000 0.627 37 A CB -1.173 17.656 19.000 -0.284 0.000 0.818 37 A HN 0.581 nan 8.150 nan 0.000 0.445 38 A N -0.556 122.160 122.820 -0.173 0.000 1.902 38 A HA -0.136 4.179 4.320 -0.009 0.000 0.217 38 A C 1.967 179.499 177.584 -0.086 0.000 1.181 38 A CA 1.658 53.673 52.037 -0.037 0.000 0.623 38 A CB -0.387 18.679 19.000 0.110 0.000 0.818 38 A HN 0.463 nan 8.150 nan 0.000 0.443 39 E N -0.041 120.111 120.200 -0.079 0.000 2.072 39 E HA -0.120 4.225 4.350 -0.009 0.000 0.191 39 E C 2.069 178.656 176.600 -0.021 0.000 0.985 39 E CA 0.776 57.170 56.400 -0.010 0.000 0.801 39 E CB -0.341 29.340 29.700 -0.033 0.000 0.750 39 E HN 0.561 nan 8.360 nan 0.000 0.452 40 I N 1.135 121.618 120.570 -0.145 0.000 2.179 40 I HA -0.224 3.941 4.170 -0.009 0.000 0.242 40 I C 2.438 178.352 176.117 -0.338 0.000 1.088 40 I CA 1.117 62.322 61.300 -0.159 0.000 1.357 40 I CB -1.291 36.632 38.000 -0.129 0.000 1.051 40 I HN -0.043 nan 8.210 nan 0.000 0.409 41 A N 0.846 123.316 122.820 -0.583 0.000 1.902 41 A HA -0.268 4.047 4.320 -0.009 0.000 0.217 41 A C 2.453 179.658 177.584 -0.632 0.000 1.181 41 A CA 2.098 53.453 52.037 -1.135 0.000 0.623 41 A CB -0.593 17.948 19.000 -0.766 0.000 0.818 41 A HN 0.426 nan 8.150 nan 0.000 0.443 42 K N -1.218 119.007 120.400 -0.292 0.000 2.026 42 K HA -0.201 4.114 4.320 -0.009 0.000 0.208 42 K C 1.960 178.415 176.600 -0.241 0.000 1.048 42 K CA 1.601 57.769 56.287 -0.199 0.000 0.929 42 K CB -0.347 32.082 32.500 -0.118 0.000 0.713 42 K HN 0.669 nan 8.250 nan 0.000 0.439 43 H N -0.799 118.159 119.070 -0.185 0.000 2.428 43 H HA -0.039 4.512 4.556 -0.008 0.000 0.296 43 H C 1.800 177.055 175.328 -0.122 0.000 1.062 43 H CA 1.408 57.381 56.048 -0.124 0.000 1.350 43 H CB 0.160 29.867 29.762 -0.091 0.000 1.403 43 H HN 0.343 nan 8.280 nan 0.000 0.533 44 C N -0.080 119.157 119.300 -0.106 0.000 2.697 44 C HA 0.255 4.709 4.460 -0.009 0.000 0.267 44 C C 1.687 176.640 174.990 -0.060 0.000 1.278 44 C CA 0.499 59.487 59.018 -0.051 0.000 1.708 44 C CB -0.523 27.255 27.740 0.063 0.000 1.860 44 C HN 0.785 nan 8.230 nan 0.000 0.589 45 G N 1.717 110.413 108.800 -0.173 0.000 2.221 45 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.265 45 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.265 45 G C -0.264 174.648 174.900 0.019 0.000 1.041 45 G CA 0.557 45.608 45.100 -0.081 0.000 0.807 45 G HN 0.712 nan 8.290 nan 0.000 0.502 46 F N -1.524 118.456 119.950 0.050 0.000 2.561 46 F HA 0.881 5.403 4.527 -0.009 0.000 0.321 46 F C 0.091 175.972 175.800 0.135 0.000 1.065 46 F CA -2.553 55.490 58.000 0.071 0.000 0.934 46 F CB 1.182 40.217 39.000 0.058 0.000 1.215 46 F HN -0.003 nan 8.300 nan 0.000 0.471 47 K N 1.485 122.128 120.400 0.406 0.000 2.154 47 K HA 0.462 4.777 4.320 -0.009 0.000 0.264 47 K C -1.451 175.441 176.600 0.485 0.000 1.008 47 K CA -0.554 55.933 56.287 0.333 0.000 0.937 47 K CB 1.167 33.749 32.500 0.137 0.000 1.002 47 K HN 0.846 nan 8.250 nan 0.000 0.469 48 Y N -1.552 118.874 120.300 0.210 0.000 2.597 48 Y HA 0.500 5.045 4.550 -0.008 0.000 0.340 48 Y C -1.364 174.591 175.900 0.092 0.000 1.097 48 Y CA -1.342 56.861 58.100 0.170 0.000 1.037 48 Y CB 1.494 40.125 38.460 0.285 0.000 1.305 48 Y HN 0.329 nan 8.280 nan 0.000 0.463 49 K N 3.498 123.958 120.400 0.099 0.000 2.545 49 K HA 0.488 4.803 4.320 -0.009 0.000 0.252 49 K C -1.792 174.872 176.600 0.105 0.000 0.948 49 K CA -0.617 55.676 56.287 0.010 0.000 0.827 49 K CB 1.218 33.724 32.500 0.009 0.000 1.128 49 K HN 0.917 nan 8.250 nan 0.000 0.429 50 L N 4.165 125.449 121.223 0.101 0.000 2.410 50 L HA 0.219 4.554 4.340 -0.009 0.000 0.273 50 L C 0.481 177.339 176.870 -0.020 0.000 1.144 50 L CA -0.043 54.820 54.840 0.040 0.000 0.863 50 L CB 0.807 42.844 42.059 -0.036 0.000 1.140 50 L HN 0.755 nan 8.230 nan 0.000 0.463 51 T N 0.844 115.362 114.554 -0.059 0.000 2.907 51 T HA 0.653 4.998 4.350 -0.009 0.000 0.292 51 T C -0.466 174.166 174.700 -0.113 0.000 1.043 51 T CA -0.879 61.188 62.100 -0.055 0.000 1.003 51 T CB 2.152 71.006 68.868 -0.024 0.000 1.084 51 T HN 0.171 nan 8.240 nan 0.000 0.483 52 I N 2.665 123.182 120.570 -0.089 0.000 2.354 52 I HA 0.325 4.490 4.170 -0.009 0.000 0.292 52 I C 0.749 176.821 176.117 -0.075 0.000 0.989 52 I CA -1.252 59.982 61.300 -0.110 0.000 1.188 52 I CB 1.356 39.310 38.000 -0.078 0.000 1.342 52 I HN 0.690 nan 8.210 nan 0.000 0.457 53 V N 7.210 127.065 119.914 -0.099 0.000 2.644 53 V HA 0.082 4.197 4.120 -0.009 0.000 0.305 53 V C 1.554 177.620 176.094 -0.047 0.000 1.053 53 V CA 0.940 63.194 62.300 -0.077 0.000 1.186 53 V CB 1.153 32.907 31.823 -0.114 0.000 0.895 53 V HN 1.028 nan 8.190 nan 0.000 0.490 54 G N 4.734 113.521 108.800 -0.022 0.000 2.418 54 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.217 54 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.217 54 G C 0.912 175.811 174.900 -0.002 0.000 1.158 54 G CA 0.877 45.973 45.100 -0.007 0.000 0.771 54 G HN 0.994 nan 8.290 nan 0.000 0.545 55 D N -0.698 119.703 120.400 0.002 0.000 2.339 55 D HA 0.202 4.836 4.640 -0.009 0.000 0.217 55 D C 1.635 177.944 176.300 0.014 0.000 1.050 55 D CA 0.477 54.485 54.000 0.014 0.000 0.856 55 D CB -0.618 40.199 40.800 0.028 0.000 0.922 55 D HN 0.485 nan 8.370 nan 0.000 0.518 56 G N 0.442 109.236 108.800 -0.009 0.000 2.198 56 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.260 56 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.260 56 G C 0.009 174.920 174.900 0.018 0.000 1.025 56 G CA 0.422 45.517 45.100 -0.009 0.000 0.769 56 G HN 0.477 nan 8.290 nan 0.000 0.507 57 K N -1.774 118.628 120.400 0.002 0.000 2.295 57 K HA 0.617 4.932 4.320 -0.009 0.000 0.239 57 K C 0.390 176.990 176.600 0.001 0.000 0.991 57 K CA -1.030 55.310 56.287 0.088 0.000 0.845 57 K CB 1.335 33.903 32.500 0.114 0.000 1.197 57 K HN -0.008 nan 8.250 nan 0.000 0.441 58 Y N 0.105 120.439 120.300 0.057 0.000 2.239 58 Y HA 0.192 4.738 4.550 -0.008 0.000 0.293 58 Y C 1.067 177.028 175.900 0.100 0.000 1.126 58 Y CA 0.640 58.773 58.100 0.056 0.000 1.128 58 Y CB 0.715 39.204 38.460 0.048 0.000 1.066 58 Y HN 0.794 nan 8.280 nan 0.000 0.516 59 G N -0.605 108.387 108.800 0.319 0.000 1.932 59 G HA2 0.541 4.495 3.960 -0.009 0.000 0.260 59 G HA3 0.541 4.495 3.960 -0.009 0.000 0.260 59 G C -1.819 173.336 174.900 0.425 0.000 1.708 59 G CA -0.154 45.157 45.100 0.351 0.000 0.912 59 G HN 0.391 nan 8.290 nan 0.000 0.710 60 A N 2.314 125.332 122.820 0.331 0.000 2.587 60 A HA 0.933 5.248 4.320 -0.009 0.000 0.293 60 A C -0.536 176.805 177.584 -0.404 0.000 1.087 60 A CA -0.865 51.178 52.037 0.011 0.000 0.692 60 A CB 1.900 20.902 19.000 0.002 0.000 1.291 60 A HN 0.955 nan 8.150 nan 0.000 0.407 61 R N 1.396 121.356 120.500 -0.899 0.000 2.338 61 R HA 0.265 4.600 4.340 -0.009 0.000 0.317 61 R C -1.024 174.998 176.300 -0.464 0.000 0.968 61 R CA -0.534 54.933 56.100 -1.054 0.000 0.849 61 R CB 0.870 30.216 30.300 -1.590 0.000 1.128 61 R HN 0.858 nan 8.270 nan 0.000 0.448 62 D N 3.494 123.717 120.400 -0.295 0.000 2.450 62 D HA -0.035 4.600 4.640 -0.009 0.000 0.247 62 D C 0.751 176.958 176.300 -0.154 0.000 1.162 62 D CA 0.343 54.243 54.000 -0.165 0.000 0.879 62 D CB 1.443 42.182 40.800 -0.103 0.000 1.163 62 D HN 0.700 nan 8.370 nan 0.000 0.472 63 A N 4.675 127.425 122.820 -0.115 0.000 1.972 63 A HA -0.191 4.124 4.320 -0.009 0.000 0.219 63 A C 1.680 179.226 177.584 -0.063 0.000 1.169 63 A CA 1.287 53.271 52.037 -0.089 0.000 0.635 63 A CB 0.033 18.996 19.000 -0.062 0.000 0.810 63 A HN 0.618 nan 8.150 nan 0.000 0.446 64 D N -0.866 119.502 120.400 -0.054 0.000 2.144 64 D HA -0.075 4.560 4.640 -0.009 0.000 0.207 64 D C 2.275 178.554 176.300 -0.036 0.000 0.970 64 D CA 2.161 56.139 54.000 -0.038 0.000 0.853 64 D CB -0.670 40.111 40.800 -0.031 0.000 1.007 64 D HN 0.585 nan 8.370 nan 0.000 0.469 65 T N -1.524 113.003 114.554 -0.044 0.000 3.067 65 T HA 0.040 4.385 4.350 -0.009 0.000 0.257 65 T C 0.950 175.631 174.700 -0.032 0.000 1.105 65 T CA 0.264 62.343 62.100 -0.035 0.000 1.104 65 T CB 0.067 68.912 68.868 -0.037 0.000 0.925 65 T HN 0.085 nan 8.240 nan 0.000 0.498 66 K N 0.430 120.793 120.400 -0.061 0.000 3.130 66 K HA -0.137 4.178 4.320 -0.009 0.000 0.282 66 K C -0.464 176.110 176.600 -0.043 0.000 1.145 66 K CA 0.498 56.739 56.287 -0.076 0.000 0.831 66 K CB -2.055 30.436 32.500 -0.015 0.000 1.226 66 K HN 0.560 nan 8.250 nan 0.000 0.478 67 I N 0.556 121.106 120.570 -0.034 0.000 2.395 67 I HA 0.132 4.297 4.170 -0.009 0.000 0.289 67 I C 0.589 176.744 176.117 0.063 0.000 1.023 67 I CA -0.498 60.859 61.300 0.095 0.000 1.350 67 I CB 0.446 38.459 38.000 0.022 0.000 1.409 67 I HN 0.007 nan 8.210 nan 0.000 0.507 68 W N 6.335 127.817 121.300 0.304 0.000 2.287 68 W HA 0.184 4.838 4.660 -0.009 0.000 0.313 68 W C 0.493 177.136 176.519 0.207 0.000 1.267 68 W CA -0.116 57.339 57.345 0.184 0.000 1.201 68 W CB 0.588 30.077 29.460 0.049 0.000 1.196 68 W HN 0.520 nan 8.180 nan 0.000 0.536 69 N N 2.021 120.919 118.700 0.329 0.000 2.604 69 N HA 0.785 5.520 4.740 -0.009 0.000 0.297 69 N C 0.549 176.193 175.510 0.224 0.000 1.266 69 N CA 0.153 53.342 53.050 0.232 0.000 0.961 69 N CB 0.245 38.809 38.487 0.128 0.000 1.166 69 N HN 0.704 nan 8.380 nan 0.000 0.601 70 G N -0.934 107.947 108.800 0.136 0.000 2.645 70 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.239 70 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.239 70 G C 0.560 175.482 174.900 0.038 0.000 1.331 70 G CA 0.351 45.497 45.100 0.077 0.000 0.890 70 G HN 0.655 nan 8.290 nan 0.000 0.572 71 M N -0.530 119.051 119.600 -0.031 0.000 2.175 71 M HA -0.069 4.406 4.480 -0.009 0.000 0.264 71 M C 2.794 179.055 176.300 -0.066 0.000 1.063 71 M CA 1.899 57.157 55.300 -0.070 0.000 1.119 71 M CB -0.471 32.053 32.600 -0.127 0.000 1.377 71 M HN 0.389 nan 8.290 nan 0.000 0.415 72 V N 0.331 120.222 119.914 -0.039 0.000 2.287 72 V HA -0.224 3.891 4.120 -0.009 0.000 0.248 72 V C 2.575 178.566 176.094 -0.172 0.000 1.053 72 V CA 2.245 64.454 62.300 -0.152 0.000 1.027 72 V CB -1.674 30.062 31.823 -0.145 0.000 0.646 72 V HN 0.635 nan 8.190 nan 0.000 0.447 73 G N -0.620 108.202 108.800 0.037 0.000 2.442 73 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.219 73 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.219 73 G C 1.453 176.385 174.900 0.053 0.000 1.141 73 G CA 0.846 46.011 45.100 0.108 0.000 0.763 73 G HN 0.577 nan 8.290 nan 0.000 0.554 74 E N 0.076 120.294 120.200 0.031 0.000 2.110 74 E HA -0.055 4.290 4.350 -0.009 0.000 0.193 74 E C 2.594 179.159 176.600 -0.058 0.000 0.988 74 E CA 0.545 56.955 56.400 0.016 0.000 0.804 74 E CB -0.156 29.538 29.700 -0.011 0.000 0.745 74 E HN 0.439 nan 8.360 nan 0.000 0.458 75 L N 0.400 121.540 121.223 -0.139 0.000 2.023 75 L HA -0.139 4.196 4.340 -0.009 0.000 0.205 75 L C 2.566 179.283 176.870 -0.256 0.000 1.073 75 L CA 0.650 55.375 54.840 -0.192 0.000 0.745 75 L CB -0.522 41.392 42.059 -0.241 0.000 0.900 75 L HN -0.007 nan 8.230 nan 0.000 0.435 76 V N -0.889 118.779 119.914 -0.410 0.000 2.392 76 V HA -0.298 3.816 4.120 -0.009 0.000 0.249 76 V C 1.876 177.657 176.094 -0.521 0.000 1.059 76 V CA 1.805 63.755 62.300 -0.583 0.000 1.051 76 V CB -0.631 30.633 31.823 -0.931 0.000 0.658 76 V HN 0.370 nan 8.190 nan 0.000 0.455 77 Y N 0.017 120.290 120.300 -0.045 0.000 2.466 77 Y HA 0.469 5.014 4.550 -0.009 0.000 0.272 77 Y C 1.819 177.701 175.900 -0.030 0.000 1.169 77 Y CA 0.039 58.127 58.100 -0.019 0.000 1.285 77 Y CB -0.139 38.325 38.460 0.007 0.000 1.078 77 Y HN 0.298 nan 8.280 nan 0.000 0.523 78 G N -0.073 108.740 108.800 0.021 0.000 2.141 78 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.242 78 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.242 78 G C 1.272 176.175 174.900 0.005 0.000 0.982 78 G CA 0.339 45.440 45.100 0.001 0.000 0.662 78 G HN 0.227 nan 8.290 nan 0.000 0.527 79 K N -0.212 120.198 120.400 0.018 0.000 2.314 79 K HA 0.551 4.866 4.320 -0.009 0.000 0.198 79 K C 1.140 177.730 176.600 -0.017 0.000 1.045 79 K CA 1.233 57.527 56.287 0.012 0.000 0.988 79 K CB 0.407 32.927 32.500 0.034 0.000 0.783 79 K HN 1.196 nan 8.250 nan 0.000 0.484 80 A N 0.618 123.415 122.820 -0.039 0.000 2.556 80 A HA 0.453 4.768 4.320 -0.009 0.000 0.294 80 A C -0.559 176.975 177.584 -0.084 0.000 1.091 80 A CA -0.643 51.359 52.037 -0.058 0.000 0.704 80 A CB 1.202 20.166 19.000 -0.061 0.000 1.300 80 A HN -0.084 nan 8.150 nan 0.000 0.406 81 D N -0.150 120.192 120.400 -0.098 0.000 2.338 81 D HA 0.207 4.842 4.640 -0.009 0.000 0.208 81 D C 0.060 176.274 176.300 -0.144 0.000 0.997 81 D CA 1.148 55.071 54.000 -0.129 0.000 0.880 81 D CB 0.805 41.508 40.800 -0.161 0.000 0.980 81 D HN 0.467 nan 8.370 nan 0.000 0.509 82 I N -0.155 120.338 120.570 -0.127 0.000 2.841 82 I HA 0.460 4.625 4.170 -0.009 0.000 0.298 82 I C -2.006 174.057 176.117 -0.089 0.000 1.304 82 I CA -0.847 60.385 61.300 -0.113 0.000 1.019 82 I CB 2.171 40.099 38.000 -0.121 0.000 1.282 82 I HN -0.194 nan 8.210 nan 0.000 0.432 83 A N 7.984 130.758 122.820 -0.076 0.000 2.318 83 A HA 0.819 5.134 4.320 -0.009 0.000 0.317 83 A C -1.121 176.450 177.584 -0.021 0.000 1.159 83 A CA -0.417 51.583 52.037 -0.063 0.000 0.799 83 A CB 0.748 19.704 19.000 -0.074 0.000 1.194 83 A HN 0.577 nan 8.150 nan 0.000 0.479 84 I N 2.365 122.908 120.570 -0.045 0.000 2.466 84 I HA 0.625 4.790 4.170 -0.009 0.000 0.279 84 I C 0.125 176.211 176.117 -0.052 0.000 1.033 84 I CA 0.021 61.293 61.300 -0.047 0.000 1.123 84 I CB 1.443 39.380 38.000 -0.104 0.000 1.237 84 I HN 0.821 nan 8.210 nan 0.000 0.460 85 A N 7.232 130.061 122.820 0.014 0.000 2.566 85 A HA 0.705 5.020 4.320 -0.009 0.000 0.290 85 A C -2.850 174.697 177.584 -0.062 0.000 1.071 85 A CA -0.978 51.033 52.037 -0.044 0.000 0.658 85 A CB 1.333 20.264 19.000 -0.116 0.000 1.285 85 A HN 0.341 nan 8.150 nan 0.000 0.427 86 P HA 0.258 nan 4.420 nan 0.000 0.235 86 P C -0.720 176.103 177.300 -0.795 0.000 1.765 86 P CA 0.197 62.508 63.100 -1.316 0.000 1.034 86 P CB -0.422 30.133 31.700 -1.908 0.000 1.984 87 L N 2.373 123.478 121.223 -0.196 0.000 2.268 87 L HA 0.295 4.630 4.340 -0.009 0.000 0.289 87 L C 0.081 177.063 176.870 0.188 0.000 1.064 87 L CA 0.128 55.062 54.840 0.157 0.000 0.824 87 L CB 0.435 42.675 42.059 0.303 0.000 1.202 87 L HN -0.030 nan 8.230 nan 0.000 0.433 88 T N 6.338 120.999 114.554 0.179 0.000 2.888 88 T HA 0.286 4.631 4.350 -0.009 0.000 0.301 88 T C 0.576 175.209 174.700 -0.112 0.000 1.001 88 T CA 0.112 62.269 62.100 0.096 0.000 1.147 88 T CB 0.043 68.942 68.868 0.051 0.000 0.931 88 T HN 0.397 nan 8.240 nan 0.000 0.541 89 I N 4.607 124.937 120.570 -0.400 0.000 2.421 89 I HA 0.187 4.352 4.170 -0.009 0.000 0.291 89 I C 1.088 177.035 176.117 -0.283 0.000 1.089 89 I CA -0.075 60.767 61.300 -0.765 0.000 1.354 89 I CB 0.093 37.591 38.000 -0.836 0.000 1.413 89 I HN 0.707 nan 8.210 nan 0.000 0.513 90 T N 2.769 117.282 114.554 -0.068 0.000 2.916 90 T HA 0.320 4.665 4.350 -0.009 0.000 0.292 90 T C 0.586 175.351 174.700 0.108 0.000 1.055 90 T CA -0.899 61.222 62.100 0.035 0.000 1.009 90 T CB 1.941 70.859 68.868 0.084 0.000 1.118 90 T HN 0.360 nan 8.240 nan 0.000 0.497 91 L N 2.501 123.769 121.223 0.076 0.000 2.012 91 L HA -0.005 4.330 4.340 -0.009 0.000 0.210 91 L C 2.508 179.453 176.870 0.126 0.000 1.073 91 L CA 1.979 56.870 54.840 0.085 0.000 0.748 91 L CB -0.911 41.181 42.059 0.055 0.000 0.891 91 L HN 0.702 nan 8.230 nan 0.000 0.431 92 V N -0.325 119.683 119.914 0.156 0.000 2.407 92 V HA -0.269 3.846 4.120 -0.009 0.000 0.248 92 V C 2.744 179.009 176.094 0.285 0.000 1.055 92 V CA 2.000 64.441 62.300 0.235 0.000 1.049 92 V CB -0.372 31.599 31.823 0.247 0.000 0.662 92 V HN 0.577 nan 8.190 nan 0.000 0.455 93 R N -0.300 120.343 120.500 0.238 0.000 2.093 93 R HA -0.114 4.221 4.340 -0.009 0.000 0.224 93 R C 2.252 178.539 176.300 -0.022 0.000 1.101 93 R CA 1.424 57.564 56.100 0.066 0.000 0.979 93 R CB -0.294 30.152 30.300 0.243 0.000 0.877 93 R HN 0.535 nan 8.270 nan 0.000 0.441 94 E N 1.474 121.780 120.200 0.178 0.000 2.204 94 E HA -0.180 4.164 4.350 -0.009 0.000 0.195 94 E C 1.237 177.838 176.600 0.002 0.000 0.990 94 E CA 1.298 57.786 56.400 0.147 0.000 0.821 94 E CB 0.095 29.924 29.700 0.213 0.000 0.750 94 E HN 0.322 nan 8.360 nan 0.000 0.477 95 E N -0.742 119.461 120.200 0.005 0.000 2.268 95 E HA -0.110 4.235 4.350 -0.009 0.000 0.195 95 E C 1.772 178.317 176.600 -0.091 0.000 0.995 95 E CA 1.267 57.661 56.400 -0.009 0.000 0.836 95 E CB 0.278 30.012 29.700 0.056 0.000 0.763 95 E HN 0.402 nan 8.360 nan 0.000 0.491 96 V N -1.702 118.075 119.914 -0.227 0.000 3.572 96 V HA 0.212 4.327 4.120 -0.009 0.000 0.260 96 V C 0.476 176.321 176.094 -0.415 0.000 1.324 96 V CA -0.397 61.685 62.300 -0.363 0.000 1.068 96 V CB -0.085 31.344 31.823 -0.656 0.000 0.837 96 V HN 0.079 nan 8.190 nan 0.000 0.450 97 I N -2.060 118.252 120.570 -0.431 0.000 3.108 97 I HA 0.814 4.979 4.170 -0.009 0.000 0.312 97 I C -1.225 174.677 176.117 -0.358 0.000 1.095 97 I CA -1.224 59.817 61.300 -0.431 0.000 1.000 97 I CB 1.146 38.811 38.000 -0.559 0.000 1.229 97 I HN -0.199 nan 8.210 nan 0.000 0.454 98 D N 2.157 122.375 120.400 -0.303 0.000 2.198 98 D HA 0.458 5.093 4.640 -0.009 0.000 0.245 98 D C -1.221 174.959 176.300 -0.199 0.000 1.079 98 D CA 0.409 54.302 54.000 -0.178 0.000 0.854 98 D CB 0.996 41.735 40.800 -0.101 0.000 1.148 98 D HN 0.293 nan 8.370 nan 0.000 0.456 99 F N 0.893 120.827 119.950 -0.027 0.000 2.469 99 F HA 0.215 4.738 4.527 -0.007 0.000 0.332 99 F C 1.144 176.954 175.800 0.017 0.000 1.103 99 F CA -0.950 57.051 58.000 0.000 0.000 0.979 99 F CB 1.315 40.315 39.000 0.000 0.000 1.137 99 F HN 0.136 nan 8.300 nan 0.000 0.463 100 S N 3.247 119.112 115.700 0.275 0.000 2.572 100 S HA 0.174 4.639 4.470 -0.009 0.000 0.267 100 S C 0.102 174.787 174.600 0.142 0.000 1.361 100 S CA -0.980 57.330 58.200 0.183 0.000 1.009 100 S CB 0.358 63.674 63.200 0.194 0.000 0.888 100 S HN 0.424 nan 8.310 nan 0.000 0.553 101 K N 1.785 122.238 120.400 0.089 0.000 2.518 101 K HA 0.136 4.451 4.320 -0.009 0.000 0.276 101 K C -2.353 174.275 176.600 0.047 0.000 0.974 101 K CA -1.236 55.077 56.287 0.043 0.000 0.986 101 K CB -0.709 31.810 32.500 0.033 0.000 0.901 101 K HN 0.537 nan 8.250 nan 0.000 0.497 102 P HA -0.014 nan 4.420 nan 0.000 0.268 102 P C 0.262 177.559 177.300 -0.005 0.000 1.205 102 P CA 0.038 63.069 63.100 -0.115 0.000 0.771 102 P CB 0.109 31.682 31.700 -0.213 0.000 0.858 103 F N 0.809 120.796 119.950 0.063 0.000 2.746 103 F HA 0.477 4.999 4.527 -0.008 0.000 0.297 103 F C 0.571 176.432 175.800 0.103 0.000 1.113 103 F CA -0.226 57.838 58.000 0.107 0.000 1.367 103 F CB 0.154 39.261 39.000 0.178 0.000 1.111 103 F HN 0.130 nan 8.300 nan 0.000 0.590 104 M N 0.451 119.881 119.600 -0.284 0.000 2.414 104 M HA 0.448 4.923 4.480 -0.009 0.000 0.287 104 M C -1.504 174.548 176.300 -0.414 0.000 1.181 104 M CA -0.323 54.833 55.300 -0.241 0.000 0.933 104 M CB 2.005 34.507 32.600 -0.164 0.000 1.732 104 M HN -0.093 nan 8.290 nan 0.000 0.486 105 S N 4.011 119.515 115.700 -0.327 0.000 2.646 105 S HA 0.930 5.395 4.470 -0.009 0.000 0.276 105 S C -0.816 173.537 174.600 -0.410 0.000 1.222 105 S CA -0.762 57.227 58.200 -0.352 0.000 1.014 105 S CB 1.378 64.439 63.200 -0.231 0.000 0.991 105 S HN 0.661 nan 8.310 nan 0.000 0.533 106 L N -1.656 119.320 121.223 -0.411 0.000 2.999 106 L HA 1.011 5.346 4.340 -0.009 0.000 0.274 106 L C -0.591 176.093 176.870 -0.308 0.000 1.044 106 L CA -0.909 53.711 54.840 -0.367 0.000 0.943 106 L CB 1.205 42.956 42.059 -0.514 0.000 1.522 106 L HN 0.782 nan 8.230 nan 0.000 0.400 107 G N -0.084 108.560 108.800 -0.260 0.000 2.677 107 G HA2 0.643 4.598 3.960 -0.009 0.000 0.291 107 G HA3 0.643 4.598 3.960 -0.009 0.000 0.291 107 G C -1.433 173.307 174.900 -0.266 0.000 1.435 107 G CA -0.984 43.952 45.100 -0.273 0.000 0.826 107 G HN 0.744 nan 8.290 nan 0.000 0.491 108 I N 1.581 121.935 120.570 -0.360 0.000 2.648 108 I HA 0.343 4.508 4.170 -0.009 0.000 0.284 108 I C 0.890 176.871 176.117 -0.227 0.000 1.153 108 I CA 0.453 61.555 61.300 -0.330 0.000 1.426 108 I CB 1.143 38.824 38.000 -0.532 0.000 1.381 108 I HN 0.594 nan 8.210 nan 0.000 0.571 109 S N 6.215 121.825 115.700 -0.151 0.000 2.651 109 S HA 0.712 5.177 4.470 -0.009 0.000 0.279 109 S C -0.822 173.732 174.600 -0.076 0.000 1.148 109 S CA -0.969 57.174 58.200 -0.096 0.000 0.837 109 S CB 1.694 64.851 63.200 -0.073 0.000 1.138 109 S HN 0.396 nan 8.310 nan 0.000 0.478 110 I N 1.723 122.265 120.570 -0.046 0.000 2.354 110 I HA 0.400 4.565 4.170 -0.009 0.000 0.292 110 I C -0.276 175.834 176.117 -0.013 0.000 0.989 110 I CA -0.502 60.776 61.300 -0.036 0.000 1.188 110 I CB 1.725 39.703 38.000 -0.037 0.000 1.342 110 I HN 0.653 nan 8.210 nan 0.000 0.457 111 M N 8.603 128.209 119.600 0.010 0.000 2.205 111 M HA 0.604 5.079 4.480 -0.009 0.000 0.344 111 M C -1.065 175.280 176.300 0.076 0.000 1.085 111 M CA -0.513 54.827 55.300 0.066 0.000 1.001 111 M CB 1.101 33.783 32.600 0.136 0.000 1.626 111 M HN 0.593 nan 8.290 nan 0.000 0.442 112 I N 1.073 121.679 120.570 0.061 0.000 2.846 112 I HA 0.581 4.746 4.170 -0.009 0.000 0.307 112 I C -0.822 175.336 176.117 0.068 0.000 1.053 112 I CA -1.161 60.172 61.300 0.055 0.000 1.050 112 I CB 1.823 39.838 38.000 0.025 0.000 1.239 112 I HN 0.672 nan 8.210 nan 0.000 0.439 113 K N 3.220 123.663 120.400 0.071 0.000 2.350 113 K HA 0.191 4.506 4.320 -0.009 0.000 0.279 113 K C -0.282 176.344 176.600 0.044 0.000 1.027 113 K CA -0.297 56.028 56.287 0.062 0.000 0.969 113 K CB 0.642 33.182 32.500 0.065 0.000 0.954 113 K HN 0.567 nan 8.250 nan 0.000 0.474 114 K N 1.855 122.278 120.400 0.038 0.000 2.530 114 K HA -0.095 4.220 4.320 -0.009 0.000 0.280 114 K C 0.816 177.431 176.600 0.025 0.000 1.004 114 K CA 1.260 57.564 56.287 0.029 0.000 1.071 114 K CB 0.223 32.739 32.500 0.026 0.000 0.876 114 K HN 0.973 nan 8.250 nan 0.000 0.487 115 G N 2.146 110.957 108.800 0.020 0.000 2.213 115 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.236 115 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.236 115 G C 0.214 175.123 174.900 0.015 0.000 0.991 115 G CA 0.004 45.114 45.100 0.016 0.000 0.629 115 G HN 0.581 nan 8.290 nan 0.000 0.517 116 T N 4.003 118.568 114.554 0.017 0.000 2.853 116 T HA 0.459 4.804 4.350 -0.009 0.000 0.298 116 T C -1.685 173.017 174.700 0.003 0.000 0.978 116 T CA 0.178 62.287 62.100 0.014 0.000 1.152 116 T CB 1.642 70.520 68.868 0.017 0.000 0.914 116 T HN 0.217 nan 8.240 nan 0.000 0.539 117 P HA 0.347 nan 4.420 nan 0.000 0.225 117 P C -0.954 176.335 177.300 -0.019 0.000 1.813 117 P CA -0.158 62.938 63.100 -0.007 0.000 1.013 117 P CB -0.179 31.518 31.700 -0.004 0.000 1.961 118 I N 1.357 121.913 120.570 -0.023 0.000 2.569 118 I HA 0.242 4.407 4.170 -0.009 0.000 0.290 118 I C 0.790 176.888 176.117 -0.031 0.000 1.088 118 I CA -0.535 60.741 61.300 -0.040 0.000 1.047 118 I CB 2.559 40.523 38.000 -0.060 0.000 1.237 118 I HN 0.088 nan 8.210 nan 0.000 0.421 119 E N 2.779 122.959 120.200 -0.033 0.000 2.641 119 E HA 0.146 4.491 4.350 -0.009 0.000 0.224 119 E C -0.148 176.438 176.600 -0.022 0.000 0.951 119 E CA 0.005 56.392 56.400 -0.022 0.000 1.102 119 E CB 1.129 30.819 29.700 -0.016 0.000 1.091 119 E HN 0.699 nan 8.360 nan 0.000 0.507 120 S N -1.599 114.081 115.700 -0.033 0.000 2.615 120 S HA 0.547 5.012 4.470 -0.009 0.000 0.268 120 S C 0.618 175.198 174.600 -0.033 0.000 1.146 120 S CA -0.345 57.844 58.200 -0.018 0.000 0.818 120 S CB 1.077 64.272 63.200 -0.008 0.000 1.111 120 S HN -0.041 nan 8.310 nan 0.000 0.465 121 A N 0.894 123.727 122.820 0.023 0.000 1.908 121 A HA -0.066 4.249 4.320 -0.009 0.000 0.218 121 A C 1.948 179.530 177.584 -0.004 0.000 1.181 121 A CA 2.033 54.100 52.037 0.049 0.000 0.627 121 A CB -1.291 17.884 19.000 0.293 0.000 0.818 121 A HN 0.988 nan 8.150 nan 0.000 0.445 122 E N -0.282 119.924 120.200 0.010 0.000 2.118 122 E HA -0.263 4.082 4.350 -0.009 0.000 0.195 122 E C 1.341 177.906 176.600 -0.058 0.000 0.992 122 E CA 1.400 57.786 56.400 -0.022 0.000 0.804 122 E CB -0.167 29.518 29.700 -0.025 0.000 0.741 122 E HN 0.531 nan 8.360 nan 0.000 0.458 123 D N 0.541 120.900 120.400 -0.068 0.000 2.116 123 D HA -0.193 4.442 4.640 -0.009 0.000 0.193 123 D C 2.066 178.278 176.300 -0.147 0.000 0.998 123 D CA 1.027 54.975 54.000 -0.086 0.000 0.836 123 D CB -0.290 40.464 40.800 -0.076 0.000 0.951 123 D HN 0.255 nan 8.370 nan 0.000 0.449 124 L N 0.743 121.815 121.223 -0.251 0.000 2.046 124 L HA -0.174 4.161 4.340 -0.009 0.000 0.208 124 L C 2.530 179.135 176.870 -0.441 0.000 1.077 124 L CA 1.410 55.953 54.840 -0.495 0.000 0.747 124 L CB -0.529 40.950 42.059 -0.967 0.000 0.896 124 L HN 0.094 nan 8.230 nan 0.000 0.432 125 S N -0.411 115.128 115.700 -0.268 0.000 2.423 125 S HA -0.179 4.286 4.470 -0.009 0.000 0.231 125 S C 1.763 176.345 174.600 -0.031 0.000 1.014 125 S CA 0.831 58.985 58.200 -0.077 0.000 0.965 125 S CB -0.270 62.940 63.200 0.017 0.000 0.785 125 S HN 0.388 nan 8.310 nan 0.000 0.495 126 K N 0.988 121.356 120.400 -0.054 0.000 2.444 126 K HA 0.133 4.448 4.320 -0.009 0.000 0.193 126 K C 0.421 177.008 176.600 -0.023 0.000 1.024 126 K CA 0.141 56.413 56.287 -0.025 0.000 1.077 126 K CB 0.121 32.605 32.500 -0.027 0.000 0.833 126 K HN 0.728 nan 8.250 nan 0.000 0.517 127 Q N -1.861 117.913 119.800 -0.042 0.000 2.615 127 Q HA 0.280 4.615 4.340 -0.009 0.000 0.298 127 Q C 0.212 176.195 176.000 -0.029 0.000 1.023 127 Q CA -0.864 54.925 55.803 -0.024 0.000 0.768 127 Q CB 1.215 29.936 28.738 -0.029 0.000 1.500 127 Q HN -0.035 nan 8.270 nan 0.000 0.441 128 T N -4.432 110.131 114.554 0.015 0.000 3.080 128 T HA 0.153 4.498 4.350 -0.009 0.000 0.280 128 T C 1.008 175.758 174.700 0.083 0.000 0.926 128 T CA 0.491 62.627 62.100 0.061 0.000 0.883 128 T CB 0.102 69.058 68.868 0.146 0.000 1.194 128 T HN 0.528 nan 8.240 nan 0.000 0.541 129 E N 2.301 122.533 120.200 0.054 0.000 2.085 129 E HA 0.037 4.382 4.350 -0.009 0.000 0.194 129 E C 0.288 176.928 176.600 0.066 0.000 0.994 129 E CA 0.933 57.364 56.400 0.052 0.000 0.801 129 E CB -0.469 29.251 29.700 0.033 0.000 0.743 129 E HN 0.736 nan 8.360 nan 0.000 0.453 130 I N 1.682 122.290 120.570 0.063 0.000 2.291 130 I HA 0.280 4.445 4.170 -0.009 0.000 0.290 130 I C 0.085 176.286 176.117 0.141 0.000 1.050 130 I CA -0.679 60.670 61.300 0.082 0.000 1.245 130 I CB 1.006 39.030 38.000 0.040 0.000 1.405 130 I HN 0.100 nan 8.210 nan 0.000 0.478 131 A N 7.288 130.213 122.820 0.174 0.000 2.425 131 A HA 0.481 4.796 4.320 -0.009 0.000 0.242 131 A C -0.714 176.951 177.584 0.135 0.000 1.077 131 A CA 0.262 52.430 52.037 0.218 0.000 0.781 131 A CB 0.150 19.311 19.000 0.268 0.000 1.020 131 A HN 0.732 nan 8.150 nan 0.000 0.494 132 Y N -1.641 118.661 120.300 0.002 0.000 2.519 132 Y HA 0.712 5.259 4.550 -0.005 0.000 0.336 132 Y C -0.052 175.791 175.900 -0.094 0.000 1.089 132 Y CA -0.411 57.532 58.100 -0.262 0.000 1.025 132 Y CB 0.753 39.066 38.460 -0.245 0.000 1.318 132 Y HN 1.145 nan 8.280 nan 0.000 0.452 133 G N 0.484 109.250 108.800 -0.056 0.000 2.619 133 G HA2 0.620 4.575 3.960 -0.009 0.000 0.305 133 G HA3 0.620 4.575 3.960 -0.009 0.000 0.305 133 G C -1.302 173.757 174.900 0.265 0.000 1.330 133 G CA -0.413 44.664 45.100 -0.039 0.000 0.789 133 G HN 1.152 nan 8.290 nan 0.000 0.487 134 T N -2.164 112.605 114.554 0.358 0.000 2.858 134 T HA 0.713 5.058 4.350 -0.009 0.000 0.285 134 T C 0.176 175.283 174.700 0.679 0.000 1.052 134 T CA -0.766 61.672 62.100 0.563 0.000 1.009 134 T CB 1.079 70.259 68.868 0.519 0.000 1.241 134 T HN 0.515 nan 8.240 nan 0.000 0.542 135 L N 1.997 123.579 121.223 0.599 0.000 2.506 135 L HA 0.140 4.475 4.340 -0.009 0.000 0.281 135 L C 1.284 178.379 176.870 0.374 0.000 1.228 135 L CA -0.101 55.002 54.840 0.438 0.000 0.850 135 L CB 0.262 42.511 42.059 0.316 0.000 1.110 135 L HN 0.927 nan 8.230 nan 0.000 0.496 136 D N -0.927 119.629 120.400 0.260 0.000 2.349 136 D HA -0.005 4.629 4.640 -0.009 0.000 0.224 136 D C 0.434 176.766 176.300 0.054 0.000 1.029 136 D CA 0.067 54.128 54.000 0.101 0.000 0.879 136 D CB 0.399 41.230 40.800 0.053 0.000 0.906 136 D HN 0.279 nan 8.370 nan 0.000 0.528 137 S N -1.532 114.233 115.700 0.107 0.000 2.564 137 S HA 0.690 5.155 4.470 -0.009 0.000 0.274 137 S C -0.348 174.308 174.600 0.093 0.000 1.124 137 S CA 0.094 58.347 58.200 0.088 0.000 0.869 137 S CB 1.308 64.566 63.200 0.098 0.000 1.105 137 S HN 0.781 nan 8.310 nan 0.000 0.472 138 G N 1.538 110.382 108.800 0.073 0.000 2.408 138 G HA2 -0.003 3.952 3.960 -0.009 0.000 0.682 138 G HA3 -0.003 3.952 3.960 -0.009 0.000 0.682 138 G C 0.555 175.480 174.900 0.042 0.000 1.303 138 G CA 0.379 45.498 45.100 0.032 0.000 0.966 138 G HN 1.732 nan 8.290 nan 0.000 0.560 139 S N -1.461 114.245 115.700 0.010 0.000 2.447 139 S HA -0.050 4.414 4.470 -0.009 0.000 0.233 139 S C 2.131 176.756 174.600 0.041 0.000 1.006 139 S CA 2.479 60.693 58.200 0.024 0.000 0.957 139 S CB -0.319 62.880 63.200 -0.001 0.000 0.773 139 S HN 1.030 nan 8.310 nan 0.000 0.507 140 T N 2.220 116.807 114.554 0.054 0.000 2.732 140 T HA 0.002 4.347 4.350 -0.009 0.000 0.261 140 T C 1.760 176.650 174.700 0.318 0.000 1.040 140 T CA 1.378 63.555 62.100 0.128 0.000 1.145 140 T CB -0.293 68.651 68.868 0.127 0.000 0.866 140 T HN 0.482 nan 8.240 nan 0.000 0.427 141 K N 0.821 121.391 120.400 0.284 0.000 2.032 141 K HA -0.174 4.140 4.320 -0.009 0.000 0.209 141 K C 2.244 178.865 176.600 0.036 0.000 1.048 141 K CA 1.336 57.794 56.287 0.286 0.000 0.927 141 K CB -0.028 32.605 32.500 0.221 0.000 0.712 141 K HN 0.178 nan 8.250 nan 0.000 0.441 142 E N 0.214 120.414 120.200 -0.000 0.000 2.118 142 E HA -0.211 4.134 4.350 -0.009 0.000 0.195 142 E C 1.761 178.283 176.600 -0.129 0.000 0.992 142 E CA 0.958 57.299 56.400 -0.098 0.000 0.804 142 E CB -0.413 29.268 29.700 -0.032 0.000 0.741 142 E HN 0.367 nan 8.360 nan 0.000 0.458 143 F N 0.793 120.624 119.950 -0.199 0.000 2.069 143 F HA -0.253 4.270 4.527 -0.007 0.000 0.298 143 F C 2.062 177.634 175.800 -0.379 0.000 1.113 143 F CA 1.471 59.283 58.000 -0.313 0.000 1.214 143 F CB -0.453 38.276 39.000 -0.451 0.000 0.978 143 F HN -0.102 nan 8.300 nan 0.000 0.474 144 F N 0.522 120.361 119.950 -0.185 0.000 2.146 144 F HA -0.071 4.450 4.527 -0.011 0.000 0.298 144 F C 2.758 178.117 175.800 -0.735 0.000 1.096 144 F CA 1.805 59.647 58.000 -0.264 0.000 1.275 144 F CB -0.913 38.197 39.000 0.182 0.000 1.008 144 F HN -0.119 nan 8.300 nan 0.000 0.480 145 R N 0.544 120.389 120.500 -1.091 0.000 2.105 145 R HA -0.120 4.215 4.340 -0.009 0.000 0.239 145 R C 2.041 177.954 176.300 -0.645 0.000 1.135 145 R CA 1.431 56.623 56.100 -1.515 0.000 0.967 145 R CB -0.105 29.570 30.300 -1.042 0.000 0.861 145 R HN 0.216 nan 8.270 nan 0.000 0.442 146 R N -0.266 119.965 120.500 -0.449 0.000 2.280 146 R HA 0.110 4.445 4.340 -0.009 0.000 0.195 146 R C 0.590 176.731 176.300 -0.265 0.000 0.935 146 R CA -0.050 55.882 56.100 -0.280 0.000 1.033 146 R CB 0.358 30.526 30.300 -0.219 0.000 0.964 146 R HN -0.005 nan 8.270 nan 0.000 0.489 147 S N 1.036 116.521 115.700 -0.358 0.000 2.562 147 S HA 0.046 4.511 4.470 -0.009 0.000 0.281 147 S C 0.918 175.450 174.600 -0.113 0.000 1.333 147 S CA -0.084 57.927 58.200 -0.316 0.000 1.052 147 S CB 0.610 63.562 63.200 -0.413 0.000 0.884 147 S HN 0.088 nan 8.310 nan 0.000 0.506 148 K N 3.509 123.860 120.400 -0.081 0.000 2.358 148 K HA 0.258 4.573 4.320 -0.009 0.000 0.200 148 K C 0.046 176.633 176.600 -0.021 0.000 1.030 148 K CA 0.031 56.300 56.287 -0.030 0.000 1.097 148 K CB 0.057 32.539 32.500 -0.029 0.000 0.862 148 K HN 0.580 nan 8.250 nan 0.000 0.534 149 I N 1.707 122.262 120.570 -0.025 0.000 2.533 149 I HA -0.042 4.123 4.170 -0.009 0.000 0.284 149 I C 1.658 177.719 176.117 -0.093 0.000 1.109 149 I CA -0.257 61.000 61.300 -0.071 0.000 1.412 149 I CB 1.356 39.302 38.000 -0.089 0.000 1.396 149 I HN 0.056 nan 8.210 nan 0.000 0.543 150 A N 6.363 129.120 122.820 -0.104 0.000 1.892 150 A HA -0.144 4.170 4.320 -0.009 0.000 0.218 150 A C 2.158 179.712 177.584 -0.050 0.000 1.188 150 A CA 1.834 53.839 52.037 -0.053 0.000 0.631 150 A CB -0.658 18.312 19.000 -0.049 0.000 0.822 150 A HN 0.622 nan 8.150 nan 0.000 0.447 151 V N -0.978 118.823 119.914 -0.188 0.000 2.343 151 V HA -0.223 3.892 4.120 -0.009 0.000 0.247 151 V C 2.347 178.514 176.094 0.120 0.000 1.051 151 V CA 2.022 64.245 62.300 -0.128 0.000 1.036 151 V CB -0.966 30.681 31.823 -0.293 0.000 0.654 151 V HN 0.555 nan 8.190 nan 0.000 0.451 152 F N 0.594 120.662 119.950 0.196 0.000 2.234 152 F HA -0.032 4.488 4.527 -0.012 0.000 0.296 152 F C 2.210 178.227 175.800 0.361 0.000 1.089 152 F CA 1.031 59.230 58.000 0.331 0.000 1.343 152 F CB -1.166 37.886 39.000 0.087 0.000 1.040 152 F HN 0.300 nan 8.300 nan 0.000 0.498 153 D N 0.461 121.073 120.400 0.354 0.000 2.123 153 D HA -0.233 4.401 4.640 -0.009 0.000 0.196 153 D C 2.248 178.753 176.300 0.341 0.000 0.992 153 D CA 1.563 55.752 54.000 0.315 0.000 0.833 153 D CB -0.053 40.851 40.800 0.174 0.000 0.954 153 D HN 0.191 nan 8.370 nan 0.000 0.455 154 K N -0.540 120.021 120.400 0.269 0.000 2.097 154 K HA -0.137 4.178 4.320 -0.009 0.000 0.206 154 K C 2.164 178.960 176.600 0.328 0.000 1.049 154 K CA 1.129 57.560 56.287 0.240 0.000 0.933 154 K CB -0.079 32.523 32.500 0.169 0.000 0.717 154 K HN 0.215 nan 8.250 nan 0.000 0.442 155 M N -0.373 119.484 119.600 0.428 0.000 2.117 155 M HA -0.201 4.274 4.480 -0.009 0.000 0.262 155 M C 2.089 178.663 176.300 0.456 0.000 1.065 155 M CA 1.619 57.225 55.300 0.510 0.000 1.114 155 M CB -0.450 32.493 32.600 0.573 0.000 1.361 155 M HN 0.419 nan 8.290 nan 0.000 0.408 156 W N 0.961 122.443 121.300 0.304 0.000 2.381 156 W HA -0.172 4.482 4.660 -0.010 0.000 0.301 156 W C 1.750 178.370 176.519 0.168 0.000 1.205 156 W CA 1.614 59.103 57.345 0.241 0.000 1.285 156 W CB -0.287 29.349 29.460 0.294 0.000 1.133 156 W HN 0.137 nan 8.180 nan 0.000 0.521 157 T N 0.450 115.075 114.554 0.118 0.000 2.759 157 T HA -0.310 4.035 4.350 -0.009 0.000 0.269 157 T C 1.313 175.951 174.700 -0.104 0.000 1.042 157 T CA 2.014 64.088 62.100 -0.043 0.000 1.140 157 T CB -0.771 68.149 68.868 0.085 0.000 0.864 157 T HN 0.398 nan 8.240 nan 0.000 0.455 158 Y N 1.339 121.582 120.300 -0.095 0.000 2.163 158 Y HA -0.060 4.486 4.550 -0.007 0.000 0.288 158 Y C 2.241 177.958 175.900 -0.304 0.000 1.136 158 Y CA 1.320 59.327 58.100 -0.156 0.000 1.147 158 Y CB -0.398 38.004 38.460 -0.098 0.000 0.987 158 Y HN 0.110 nan 8.280 nan 0.000 0.509 159 M N -0.008 119.276 119.600 -0.527 0.000 2.132 159 M HA -0.177 4.298 4.480 -0.009 0.000 0.263 159 M C 2.249 178.178 176.300 -0.619 0.000 1.065 159 M CA 1.695 56.551 55.300 -0.739 0.000 1.122 159 M CB -0.304 32.022 32.600 -0.457 0.000 1.365 159 M HN 0.209 nan 8.290 nan 0.000 0.411 160 R N -0.013 120.128 120.500 -0.599 0.000 2.120 160 R HA -0.092 4.242 4.340 -0.009 0.000 0.234 160 R C 2.242 178.355 176.300 -0.311 0.000 1.123 160 R CA 1.806 57.640 56.100 -0.443 0.000 0.975 160 R CB -0.362 29.596 30.300 -0.570 0.000 0.866 160 R HN 0.445 nan 8.270 nan 0.000 0.446 161 S N -0.462 115.019 115.700 -0.364 0.000 2.535 161 S HA 0.250 4.715 4.470 -0.009 0.000 0.214 161 S C 0.727 175.135 174.600 -0.320 0.000 0.980 161 S CA -0.282 57.754 58.200 -0.273 0.000 0.907 161 S CB 0.545 63.624 63.200 -0.202 0.000 0.790 161 S HN 0.223 nan 8.310 nan 0.000 0.510 162 A N 1.505 124.014 122.820 -0.519 0.000 2.388 162 A HA 0.594 4.909 4.320 -0.009 0.000 0.257 162 A C 0.036 177.445 177.584 -0.292 0.000 1.095 162 A CA -0.405 51.321 52.037 -0.519 0.000 0.791 162 A CB 0.332 18.781 19.000 -0.918 0.000 1.029 162 A HN 0.552 nan 8.150 nan 0.000 0.489 163 E N 1.914 122.003 120.200 -0.185 0.000 2.293 163 E HA 0.467 4.812 4.350 -0.009 0.000 0.270 163 E C -2.222 174.329 176.600 -0.082 0.000 0.879 163 E CA -1.614 54.716 56.400 -0.116 0.000 0.756 163 E CB 1.419 31.068 29.700 -0.084 0.000 1.208 163 E HN 0.745 nan 8.360 nan 0.000 0.428 164 P HA 0.029 nan 4.420 nan 0.000 0.286 164 P C -0.120 177.124 177.300 -0.094 0.000 1.293 164 P CA -0.522 62.536 63.100 -0.070 0.000 0.770 164 P CB 0.533 32.198 31.700 -0.058 0.000 1.206 165 S N -0.723 114.937 115.700 -0.067 0.000 2.552 165 S HA 0.040 4.505 4.470 -0.009 0.000 0.289 165 S C 1.118 175.650 174.600 -0.113 0.000 1.304 165 S CA -0.315 57.855 58.200 -0.051 0.000 1.063 165 S CB -0.254 62.979 63.200 0.056 0.000 0.848 165 S HN 0.343 nan 8.310 nan 0.000 0.499 166 V N 3.404 123.160 119.914 -0.263 0.000 3.649 166 V HA 0.419 4.534 4.120 -0.009 0.000 0.275 166 V C 0.180 176.134 176.094 -0.234 0.000 1.281 166 V CA -0.122 62.036 62.300 -0.236 0.000 1.143 166 V CB -1.251 30.356 31.823 -0.360 0.000 0.892 166 V HN 0.628 nan 8.190 nan 0.000 0.441 167 F N 1.560 121.540 119.950 0.050 0.000 2.371 167 F HA 0.683 5.205 4.527 -0.008 0.000 0.329 167 F C 0.366 176.184 175.800 0.030 0.000 1.107 167 F CA -0.510 57.546 58.000 0.093 0.000 1.137 167 F CB 1.522 40.570 39.000 0.081 0.000 1.214 167 F HN 0.050 nan 8.300 nan 0.000 0.536 168 V N 0.211 120.266 119.914 0.236 0.000 3.074 168 V HA 0.595 4.710 4.120 -0.009 0.000 0.314 168 V C 0.308 176.478 176.094 0.128 0.000 1.117 168 V CA -1.104 61.239 62.300 0.072 0.000 1.014 168 V CB 2.204 33.952 31.823 -0.124 0.000 1.057 168 V HN 0.793 nan 8.190 nan 0.000 0.438 169 R N 0.701 121.245 120.500 0.073 0.000 2.189 169 R HA 0.244 4.579 4.340 -0.009 0.000 0.203 169 R C 0.580 176.947 176.300 0.112 0.000 1.012 169 R CA 1.086 57.241 56.100 0.093 0.000 1.015 169 R CB 0.284 30.621 30.300 0.062 0.000 0.938 169 R HN 0.968 nan 8.270 nan 0.000 0.472 170 T N -4.314 110.298 114.554 0.097 0.000 2.864 170 T HA 0.218 4.563 4.350 -0.009 0.000 0.299 170 T C 0.835 175.629 174.700 0.156 0.000 1.166 170 T CA -0.786 61.391 62.100 0.128 0.000 1.007 170 T CB 2.076 71.000 68.868 0.094 0.000 1.219 170 T HN -0.208 nan 8.240 nan 0.000 0.506 171 T N 1.304 115.998 114.554 0.232 0.000 2.684 171 T HA -0.058 4.287 4.350 -0.009 0.000 0.267 171 T C 2.395 177.224 174.700 0.216 0.000 1.036 171 T CA 1.821 64.124 62.100 0.339 0.000 1.148 171 T CB -0.871 68.182 68.868 0.309 0.000 0.863 171 T HN 0.861 nan 8.240 nan 0.000 0.436 172 A N 1.341 124.245 122.820 0.140 0.000 1.908 172 A HA -0.192 4.123 4.320 -0.009 0.000 0.218 172 A C 2.235 179.829 177.584 0.015 0.000 1.181 172 A CA 1.977 54.065 52.037 0.086 0.000 0.627 172 A CB -0.668 18.377 19.000 0.074 0.000 0.818 172 A HN 0.596 nan 8.150 nan 0.000 0.445 173 E N -0.730 119.457 120.200 -0.021 0.000 2.077 173 E HA -0.143 4.201 4.350 -0.009 0.000 0.193 173 E C 2.110 178.578 176.600 -0.221 0.000 0.989 173 E CA 1.024 57.369 56.400 -0.093 0.000 0.800 173 E CB -0.369 29.285 29.700 -0.077 0.000 0.746 173 E HN 0.555 nan 8.360 nan 0.000 0.452 174 G N 0.446 109.015 108.800 -0.385 0.000 2.418 174 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.217 174 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.217 174 G C 1.660 176.335 174.900 -0.375 0.000 1.158 174 G CA 0.875 45.430 45.100 -0.908 0.000 0.771 174 G HN 0.214 nan 8.290 nan 0.000 0.545 175 V N 1.544 121.423 119.914 -0.059 0.000 2.343 175 V HA -0.118 3.997 4.120 -0.009 0.000 0.247 175 V C 3.306 179.424 176.094 0.039 0.000 1.051 175 V CA 1.974 64.335 62.300 0.101 0.000 1.036 175 V CB -0.786 31.125 31.823 0.146 0.000 0.654 175 V HN 0.469 nan 8.190 nan 0.000 0.451 176 A N -0.127 122.685 122.820 -0.014 0.000 1.930 176 A HA -0.230 4.085 4.320 -0.009 0.000 0.217 176 A C 2.392 179.948 177.584 -0.046 0.000 1.175 176 A CA 1.935 53.958 52.037 -0.022 0.000 0.627 176 A CB -0.509 18.470 19.000 -0.034 0.000 0.815 176 A HN 0.490 nan 8.150 nan 0.000 0.443 177 R N -0.456 119.975 120.500 -0.115 0.000 2.066 177 R HA -0.075 4.260 4.340 -0.009 0.000 0.232 177 R C 1.957 178.258 176.300 0.002 0.000 1.131 177 R CA 1.616 57.608 56.100 -0.179 0.000 0.955 177 R CB -0.427 29.567 30.300 -0.509 0.000 0.851 177 R HN 0.278 nan 8.270 nan 0.000 0.432 178 V N 1.185 121.191 119.914 0.153 0.000 2.252 178 V HA -0.299 3.815 4.120 -0.009 0.000 0.249 178 V C 2.345 178.512 176.094 0.121 0.000 1.056 178 V CA 2.191 64.629 62.300 0.231 0.000 1.022 178 V CB -0.511 31.457 31.823 0.241 0.000 0.641 178 V HN 0.402 nan 8.190 nan 0.000 0.445 179 R N -0.188 120.359 120.500 0.079 0.000 2.148 179 R HA -0.072 4.262 4.340 -0.009 0.000 0.227 179 R C 1.957 178.279 176.300 0.037 0.000 1.103 179 R CA 0.757 56.889 56.100 0.053 0.000 0.983 179 R CB -0.124 30.200 30.300 0.041 0.000 0.874 179 R HN 0.369 nan 8.270 nan 0.000 0.451 180 K N -0.485 119.929 120.400 0.023 0.000 2.367 180 K HA 0.175 4.490 4.320 -0.009 0.000 0.194 180 K C 0.921 177.530 176.600 0.013 0.000 1.027 180 K CA 0.361 56.653 56.287 0.008 0.000 1.075 180 K CB 1.042 33.533 32.500 -0.015 0.000 0.845 180 K HN -0.072 nan 8.250 nan 0.000 0.529 181 S N 0.699 116.421 115.700 0.037 0.000 2.572 181 S HA 0.120 4.585 4.470 -0.009 0.000 0.228 181 S C -0.046 174.588 174.600 0.058 0.000 0.963 181 S CA -0.191 58.038 58.200 0.049 0.000 0.939 181 S CB 0.116 63.371 63.200 0.092 0.000 0.804 181 S HN 0.222 nan 8.310 nan 0.000 0.480 182 K N 0.488 120.917 120.400 0.048 0.000 3.117 182 K HA -0.198 4.117 4.320 -0.009 0.000 0.269 182 K C 0.741 177.369 176.600 0.047 0.000 1.098 182 K CA 0.303 56.614 56.287 0.040 0.000 0.785 182 K CB -2.029 30.489 32.500 0.030 0.000 1.242 182 K HN 0.597 nan 8.250 nan 0.000 0.491 183 G N -0.176 108.661 108.800 0.061 0.000 2.159 183 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.256 183 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.256 183 G C 0.473 175.415 174.900 0.071 0.000 0.977 183 G CA 0.563 45.699 45.100 0.060 0.000 0.652 183 G HN 0.196 nan 8.290 nan 0.000 0.531 184 K N -0.830 119.627 120.400 0.095 0.000 2.373 184 K HA 0.339 4.654 4.320 -0.009 0.000 0.202 184 K C -0.283 176.430 176.600 0.189 0.000 1.025 184 K CA -0.365 55.988 56.287 0.109 0.000 1.115 184 K CB 0.459 33.011 32.500 0.088 0.000 0.858 184 K HN 0.543 nan 8.250 nan 0.000 0.525 185 Y N 0.310 120.641 120.300 0.051 0.000 2.406 185 Y HA 0.531 5.076 4.550 -0.007 0.000 0.340 185 Y C -1.413 174.546 175.900 0.098 0.000 0.975 185 Y CA -1.360 56.781 58.100 0.068 0.000 1.056 185 Y CB 1.650 40.130 38.460 0.033 0.000 1.210 185 Y HN -0.007 nan 8.280 nan 0.000 0.448 186 A N 5.682 128.236 122.820 -0.444 0.000 2.342 186 A HA 0.679 4.994 4.320 -0.009 0.000 0.323 186 A C -2.156 175.127 177.584 -0.502 0.000 1.125 186 A CA -0.510 51.346 52.037 -0.302 0.000 0.785 186 A CB 0.706 19.624 19.000 -0.136 0.000 1.221 186 A HN 0.592 nan 8.150 nan 0.000 0.463 187 F N 2.552 122.325 119.950 -0.295 0.000 2.427 187 F HA 0.617 5.139 4.527 -0.008 0.000 0.346 187 F C -0.888 174.907 175.800 -0.009 0.000 1.120 187 F CA -1.617 56.320 58.000 -0.105 0.000 1.033 187 F CB 1.189 40.267 39.000 0.129 0.000 1.126 187 F HN 0.407 nan 8.300 nan 0.000 0.462 188 L N 7.887 129.114 121.223 0.007 0.000 2.257 188 L HA 0.561 4.895 4.340 -0.009 0.000 0.290 188 L C -0.558 176.095 176.870 -0.360 0.000 1.044 188 L CA -0.370 54.412 54.840 -0.096 0.000 0.810 188 L CB 0.936 43.059 42.059 0.107 0.000 1.193 188 L HN 0.685 nan 8.230 nan 0.000 0.425 189 L N 0.095 121.068 121.223 -0.417 0.000 2.600 189 L HA 0.602 4.937 4.340 -0.009 0.000 0.257 189 L C -0.918 175.820 176.870 -0.220 0.000 1.048 189 L CA -1.036 53.535 54.840 -0.449 0.000 0.869 189 L CB 1.909 43.444 42.059 -0.874 0.000 1.482 189 L HN 0.333 nan 8.230 nan 0.000 0.408 190 E N 0.747 120.865 120.200 -0.135 0.000 2.384 190 E HA 0.062 4.407 4.350 -0.009 0.000 0.266 190 E C 0.890 177.479 176.600 -0.019 0.000 1.012 190 E CA 0.510 56.864 56.400 -0.077 0.000 0.901 190 E CB 1.279 30.978 29.700 -0.001 0.000 0.967 190 E HN 0.762 nan 8.360 nan 0.000 0.435 191 S N 1.743 117.415 115.700 -0.048 0.000 2.400 191 S HA -0.249 4.216 4.470 -0.009 0.000 0.232 191 S C 1.918 176.586 174.600 0.114 0.000 1.025 191 S CA 1.802 60.002 58.200 0.001 0.000 0.993 191 S CB -0.741 62.428 63.200 -0.052 0.000 0.808 191 S HN 0.709 nan 8.310 nan 0.000 0.478 192 T N 0.601 115.246 114.554 0.153 0.000 2.684 192 T HA -0.073 4.272 4.350 -0.009 0.000 0.267 192 T C 1.752 176.806 174.700 0.589 0.000 1.036 192 T CA 1.607 63.938 62.100 0.386 0.000 1.148 192 T CB -0.617 68.528 68.868 0.460 0.000 0.863 192 T HN 0.291 nan 8.240 nan 0.000 0.436 193 M N 1.927 121.770 119.600 0.404 0.000 2.117 193 M HA 0.060 4.535 4.480 -0.009 0.000 0.262 193 M C 2.331 178.804 176.300 0.287 0.000 1.065 193 M CA 1.086 56.584 55.300 0.330 0.000 1.114 193 M CB -0.974 31.775 32.600 0.248 0.000 1.361 193 M HN 0.201 nan 8.290 nan 0.000 0.408 194 N N 0.480 119.300 118.700 0.200 0.000 2.043 194 N HA -0.180 4.554 4.740 -0.009 0.000 0.193 194 N C 1.572 177.199 175.510 0.195 0.000 1.037 194 N CA 1.680 54.821 53.050 0.151 0.000 0.851 194 N CB -0.114 38.419 38.487 0.077 0.000 1.027 194 N HN 0.462 nan 8.380 nan 0.000 0.422 195 E N -1.190 119.173 120.200 0.272 0.000 2.118 195 E HA -0.222 4.123 4.350 -0.009 0.000 0.195 195 E C 1.727 178.548 176.600 0.368 0.000 0.992 195 E CA 1.005 57.613 56.400 0.347 0.000 0.804 195 E CB -0.248 29.712 29.700 0.433 0.000 0.741 195 E HN 0.477 nan 8.360 nan 0.000 0.458 196 Y N 1.220 121.624 120.300 0.173 0.000 2.145 196 Y HA -0.207 4.338 4.550 -0.009 0.000 0.286 196 Y C 1.907 177.752 175.900 -0.092 0.000 1.145 196 Y CA 1.261 59.218 58.100 -0.239 0.000 1.148 196 Y CB -0.070 38.031 38.460 -0.598 0.000 0.981 196 Y HN -0.030 nan 8.280 nan 0.000 0.507 197 I N 0.745 121.231 120.570 -0.140 0.000 2.394 197 I HA -0.230 3.935 4.170 -0.009 0.000 0.251 197 I C 2.348 178.396 176.117 -0.116 0.000 1.136 197 I CA 1.607 62.791 61.300 -0.195 0.000 1.425 197 I CB -1.262 36.760 38.000 0.037 0.000 1.079 197 I HN 0.409 nan 8.210 nan 0.000 0.425 198 E N 0.681 120.875 120.200 -0.009 0.000 2.265 198 E HA -0.207 4.138 4.350 -0.009 0.000 0.196 198 E C 1.583 178.192 176.600 0.015 0.000 0.996 198 E CA 0.805 57.224 56.400 0.032 0.000 0.832 198 E CB 0.252 30.008 29.700 0.094 0.000 0.756 198 E HN 0.436 nan 8.360 nan 0.000 0.491 199 Q N 0.104 119.889 119.800 -0.025 0.000 2.320 199 Q HA 0.130 4.464 4.340 -0.009 0.000 0.201 199 Q C -0.077 175.863 176.000 -0.099 0.000 0.910 199 Q CA 0.256 56.050 55.803 -0.016 0.000 0.946 199 Q CB 0.688 29.447 28.738 0.035 0.000 1.062 199 Q HN 0.146 nan 8.270 nan 0.000 0.503 200 R N 0.576 120.980 120.500 -0.161 0.000 2.637 200 R HA 0.371 4.706 4.340 -0.009 0.000 0.291 200 R C -0.200 176.052 176.300 -0.081 0.000 0.963 200 R CA -0.683 55.319 56.100 -0.162 0.000 0.901 200 R CB 1.796 31.920 30.300 -0.293 0.000 1.160 200 R HN -0.097 nan 8.270 nan 0.000 0.457 201 K N 2.505 122.874 120.400 -0.052 0.000 2.469 201 K HA 0.012 4.327 4.320 -0.009 0.000 0.274 201 K C -1.488 175.099 176.600 -0.021 0.000 0.983 201 K CA -0.799 55.474 56.287 -0.024 0.000 0.974 201 K CB 0.450 32.941 32.500 -0.014 0.000 0.913 201 K HN 0.345 nan 8.250 nan 0.000 0.493 202 P HA 0.107 nan 4.420 nan 0.000 0.255 202 P C -0.706 176.596 177.300 0.004 0.000 1.427 202 P CA -0.054 63.046 63.100 0.001 0.000 0.863 202 P CB -0.356 31.349 31.700 0.007 0.000 1.444 203 c N 0.753 119.353 118.600 -0.001 0.000 4.454 203 c HA -0.113 4.452 4.570 -0.009 0.000 0.298 203 c C 1.120 175.220 174.090 0.016 0.000 1.384 203 c CA 1.018 57.351 56.329 0.007 0.000 2.002 203 c CB -2.977 39.538 42.510 0.009 0.000 1.249 203 c HN 0.520 nan 8.230 nan 0.000 0.783 204 D N -0.449 119.963 120.400 0.020 0.000 2.431 204 D HA 0.165 4.800 4.640 -0.009 0.000 0.213 204 D C 0.551 176.874 176.300 0.038 0.000 1.130 204 D CA 0.809 54.826 54.000 0.027 0.000 0.834 204 D CB 0.013 40.830 40.800 0.027 0.000 0.985 204 D HN 0.687 nan 8.370 nan 0.000 0.504 205 T N -1.486 113.093 114.554 0.041 0.000 2.950 205 T HA 0.751 5.096 4.350 -0.009 0.000 0.288 205 T C 0.130 174.861 174.700 0.051 0.000 1.035 205 T CA -0.909 61.225 62.100 0.056 0.000 1.028 205 T CB 2.185 71.098 68.868 0.076 0.000 1.109 205 T HN 0.236 nan 8.240 nan 0.000 0.514 206 M N -0.557 119.076 119.600 0.056 0.000 2.603 206 M HA 0.572 5.046 4.480 -0.009 0.000 0.275 206 M C -1.304 175.026 176.300 0.051 0.000 1.226 206 M CA -1.176 54.155 55.300 0.052 0.000 0.870 206 M CB 2.212 34.836 32.600 0.041 0.000 1.716 206 M HN 0.662 nan 8.290 nan 0.000 0.482 207 K N 2.151 122.582 120.400 0.051 0.000 2.297 207 K HA 0.604 4.919 4.320 -0.009 0.000 0.286 207 K C -1.135 175.479 176.600 0.024 0.000 1.053 207 K CA -0.579 55.732 56.287 0.040 0.000 0.940 207 K CB 0.890 33.420 32.500 0.051 0.000 1.019 207 K HN 0.653 nan 8.250 nan 0.000 0.475 208 V N 1.222 121.142 119.914 0.010 0.000 2.769 208 V HA 0.854 4.968 4.120 -0.009 0.000 0.312 208 V C 0.399 176.490 176.094 -0.005 0.000 1.061 208 V CA -0.155 62.146 62.300 0.002 0.000 0.931 208 V CB 0.681 32.502 31.823 -0.003 0.000 1.010 208 V HN 1.098 nan 8.190 nan 0.000 0.433 209 G N 2.146 110.943 108.800 -0.005 0.000 2.750 209 G HA2 0.265 4.219 3.960 -0.009 0.000 0.228 209 G HA3 0.265 4.219 3.960 -0.009 0.000 0.228 209 G C 0.278 175.173 174.900 -0.007 0.000 1.367 209 G CA -0.036 45.060 45.100 -0.006 0.000 0.871 209 G HN 2.005 nan 8.290 nan 0.000 0.560 210 G N -0.552 108.245 108.800 -0.005 0.000 2.599 210 G HA2 0.492 4.447 3.960 -0.009 0.000 0.264 210 G HA3 0.492 4.447 3.960 -0.009 0.000 0.264 210 G C 0.204 175.091 174.900 -0.023 0.000 1.200 210 G CA 0.090 45.182 45.100 -0.012 0.000 0.896 210 G HN 0.827 nan 8.290 nan 0.000 0.536 211 N N -1.082 117.591 118.700 -0.046 0.000 2.467 211 N HA 0.175 4.909 4.740 -0.009 0.000 0.262 211 N C 1.058 176.519 175.510 -0.082 0.000 1.234 211 N CA -0.634 52.365 53.050 -0.086 0.000 0.952 211 N CB 1.507 39.922 38.487 -0.119 0.000 1.158 211 N HN 0.156 nan 8.380 nan 0.000 0.463 212 L N 0.092 121.215 121.223 -0.167 0.000 2.375 212 L HA 0.122 4.457 4.340 -0.009 0.000 0.215 212 L C 0.486 177.205 176.870 -0.250 0.000 1.108 212 L CA 0.947 55.676 54.840 -0.185 0.000 0.830 212 L CB -0.420 41.357 42.059 -0.470 0.000 0.959 212 L HN 0.676 nan 8.230 nan 0.000 0.457 213 D N -2.806 117.392 120.400 -0.337 0.000 2.825 213 D HA 0.497 5.132 4.640 -0.009 0.000 0.327 213 D C -0.763 175.402 176.300 -0.226 0.000 1.277 213 D CA -0.517 53.320 54.000 -0.272 0.000 0.950 213 D CB 1.250 41.779 40.800 -0.453 0.000 1.438 213 D HN -0.164 nan 8.370 nan 0.000 0.526 214 S N -1.383 114.204 115.700 -0.189 0.000 2.649 214 S HA 0.701 5.166 4.470 -0.009 0.000 0.274 214 S C -0.696 173.792 174.600 -0.187 0.000 1.176 214 S CA -0.849 57.242 58.200 -0.180 0.000 0.988 214 S CB 1.788 64.910 63.200 -0.130 0.000 1.071 214 S HN 0.911 nan 8.310 nan 0.000 0.478 215 K N 1.305 121.563 120.400 -0.236 0.000 2.454 215 K HA 0.851 5.166 4.320 -0.009 0.000 0.279 215 K C -0.552 175.846 176.600 -0.336 0.000 1.020 215 K CA -1.096 55.038 56.287 -0.255 0.000 0.850 215 K CB 0.880 33.229 32.500 -0.252 0.000 1.529 215 K HN 0.943 nan 8.250 nan 0.000 0.390 216 G N -0.217 108.358 108.800 -0.376 0.000 2.690 216 G HA2 0.574 4.529 3.960 -0.009 0.000 0.291 216 G HA3 0.574 4.529 3.960 -0.009 0.000 0.291 216 G C -1.958 172.647 174.900 -0.492 0.000 1.403 216 G CA -0.608 44.207 45.100 -0.474 0.000 0.864 216 G HN 0.286 nan 8.290 nan 0.000 0.480 217 Y N -0.247 119.715 120.300 -0.564 0.000 2.310 217 Y HA 0.674 5.220 4.550 -0.007 0.000 0.326 217 Y C 0.926 176.389 175.900 -0.728 0.000 1.151 217 Y CA -0.829 56.872 58.100 -0.665 0.000 1.195 217 Y CB 1.990 39.908 38.460 -0.904 0.000 1.210 217 Y HN 0.698 nan 8.280 nan 0.000 0.483 218 G N 2.163 110.892 108.800 -0.118 0.000 2.574 218 G HA2 0.626 4.581 3.960 -0.009 0.000 0.299 218 G HA3 0.626 4.581 3.960 -0.009 0.000 0.299 218 G C -1.235 174.023 174.900 0.596 0.000 1.298 218 G CA -0.982 44.239 45.100 0.202 0.000 0.952 218 G HN 0.562 nan 8.290 nan 0.000 0.477 219 I N 1.160 122.060 120.570 0.549 0.000 2.496 219 I HA 0.416 4.580 4.170 -0.009 0.000 0.285 219 I C 0.752 177.029 176.117 0.267 0.000 1.080 219 I CA -0.160 61.346 61.300 0.342 0.000 1.404 219 I CB 1.417 39.533 38.000 0.193 0.000 1.403 219 I HN 0.501 nan 8.210 nan 0.000 0.539 220 A N 4.945 127.824 122.820 0.098 0.000 2.350 220 A HA 0.851 5.166 4.320 -0.009 0.000 0.324 220 A C -0.185 177.309 177.584 -0.149 0.000 1.118 220 A CA -0.435 51.513 52.037 -0.147 0.000 0.783 220 A CB 1.359 20.122 19.000 -0.395 0.000 1.236 220 A HN 0.729 nan 8.150 nan 0.000 0.457 221 T N -0.450 113.990 114.554 -0.191 0.000 2.901 221 T HA 0.776 5.120 4.350 -0.009 0.000 0.293 221 T C -3.194 171.381 174.700 -0.208 0.000 1.084 221 T CA -2.173 59.828 62.100 -0.166 0.000 1.008 221 T CB 1.496 70.296 68.868 -0.113 0.000 1.170 221 T HN 0.312 nan 8.240 nan 0.000 0.509 222 P HA 0.222 nan 4.420 nan 0.000 0.269 222 P C -0.339 176.862 177.300 -0.165 0.000 1.209 222 P CA -0.468 62.515 63.100 -0.196 0.000 0.776 222 P CB 0.347 31.951 31.700 -0.160 0.000 0.876 223 K N 1.661 121.957 120.400 -0.174 0.000 2.484 223 K HA 0.180 4.495 4.320 -0.009 0.000 0.280 223 K C 1.346 177.888 176.600 -0.096 0.000 1.013 223 K CA 1.305 57.513 56.287 -0.132 0.000 1.029 223 K CB -0.499 31.922 32.500 -0.132 0.000 0.902 223 K HN 0.840 nan 8.250 nan 0.000 0.481 224 G N 1.752 110.507 108.800 -0.074 0.000 2.205 224 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.261 224 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.261 224 G C 0.237 175.104 174.900 -0.054 0.000 0.980 224 G CA 0.460 45.527 45.100 -0.055 0.000 0.632 224 G HN 0.649 nan 8.290 nan 0.000 0.533 225 S N 0.596 116.255 115.700 -0.069 0.000 2.558 225 S HA 0.389 4.854 4.470 -0.009 0.000 0.293 225 S C 1.940 176.511 174.600 -0.048 0.000 1.292 225 S CA 1.028 59.187 58.200 -0.068 0.000 1.063 225 S CB 0.773 63.920 63.200 -0.087 0.000 0.831 225 S HN 1.576 nan 8.310 nan 0.000 0.499 226 S N 4.698 120.373 115.700 -0.042 0.000 2.481 226 S HA -0.024 4.441 4.470 -0.009 0.000 0.231 226 S C 1.546 176.137 174.600 -0.016 0.000 0.996 226 S CA 0.190 58.376 58.200 -0.024 0.000 0.942 226 S CB -0.288 62.901 63.200 -0.018 0.000 0.768 226 S HN 0.613 nan 8.310 nan 0.000 0.520 227 L N 2.372 123.573 121.223 -0.037 0.000 2.217 227 L HA 0.239 4.574 4.340 -0.009 0.000 0.211 227 L C 2.577 179.450 176.870 0.005 0.000 1.107 227 L CA 1.131 55.956 54.840 -0.025 0.000 0.783 227 L CB -1.522 40.475 42.059 -0.103 0.000 0.919 227 L HN 0.459 nan 8.230 nan 0.000 0.442 228 G N -0.398 108.395 108.800 -0.012 0.000 2.476 228 G HA2 -0.418 3.537 3.960 -0.009 0.000 0.218 228 G HA3 -0.418 3.537 3.960 -0.009 0.000 0.218 228 G C 1.520 176.435 174.900 0.025 0.000 1.164 228 G CA 1.173 46.273 45.100 0.001 0.000 0.768 228 G HN 0.498 nan 8.290 nan 0.000 0.560 229 N N 0.943 119.657 118.700 0.023 0.000 2.106 229 N HA 0.057 4.792 4.740 -0.009 0.000 0.188 229 N C 2.385 177.921 175.510 0.043 0.000 1.029 229 N CA 1.818 54.885 53.050 0.030 0.000 0.848 229 N CB -0.426 38.074 38.487 0.023 0.000 1.007 229 N HN 0.244 nan 8.380 nan 0.000 0.423 230 A N 0.145 122.999 122.820 0.056 0.000 1.902 230 A HA -0.061 4.254 4.320 -0.009 0.000 0.217 230 A C 2.431 180.065 177.584 0.082 0.000 1.181 230 A CA 1.594 53.675 52.037 0.074 0.000 0.623 230 A CB -1.009 18.053 19.000 0.103 0.000 0.818 230 A HN 0.202 nan 8.150 nan 0.000 0.443 231 V N 0.909 120.880 119.914 0.095 0.000 2.287 231 V HA -0.303 3.812 4.120 -0.009 0.000 0.248 231 V C 2.491 178.626 176.094 0.067 0.000 1.053 231 V CA 2.493 64.850 62.300 0.095 0.000 1.027 231 V CB -1.078 30.801 31.823 0.093 0.000 0.646 231 V HN 0.785 nan 8.190 nan 0.000 0.447 232 N N 0.159 118.897 118.700 0.064 0.000 2.084 232 N HA -0.147 4.588 4.740 -0.009 0.000 0.190 232 N C 1.661 177.196 175.510 0.043 0.000 1.030 232 N CA 1.684 54.771 53.050 0.061 0.000 0.849 232 N CB -0.321 38.199 38.487 0.056 0.000 1.012 232 N HN 0.457 nan 8.380 nan 0.000 0.423 233 L N -0.331 120.913 121.223 0.036 0.000 2.083 233 L HA -0.076 4.259 4.340 -0.009 0.000 0.209 233 L C 2.453 179.324 176.870 0.002 0.000 1.083 233 L CA 1.144 55.997 54.840 0.023 0.000 0.752 233 L CB -0.655 41.422 42.059 0.029 0.000 0.899 233 L HN 0.240 nan 8.230 nan 0.000 0.433 234 A N -0.193 122.627 122.820 0.001 0.000 1.902 234 A HA -0.143 4.172 4.320 -0.009 0.000 0.217 234 A C 2.362 179.891 177.584 -0.090 0.000 1.181 234 A CA 1.716 53.715 52.037 -0.063 0.000 0.623 234 A CB -0.801 18.180 19.000 -0.031 0.000 0.818 234 A HN 0.176 nan 8.150 nan 0.000 0.443 235 V N 0.194 120.097 119.914 -0.019 0.000 2.343 235 V HA -0.262 3.852 4.120 -0.009 0.000 0.247 235 V C 2.566 178.665 176.094 0.008 0.000 1.051 235 V CA 2.001 64.311 62.300 0.016 0.000 1.036 235 V CB -0.721 31.160 31.823 0.097 0.000 0.654 235 V HN 0.573 nan 8.190 nan 0.000 0.451 236 L N -0.256 120.971 121.223 0.006 0.000 2.093 236 L HA -0.197 4.138 4.340 -0.009 0.000 0.208 236 L C 2.551 179.408 176.870 -0.023 0.000 1.085 236 L CA 1.886 56.728 54.840 0.002 0.000 0.755 236 L CB -0.612 41.452 42.059 0.008 0.000 0.904 236 L HN 0.341 nan 8.230 nan 0.000 0.435 237 K N 0.914 121.282 120.400 -0.053 0.000 2.026 237 K HA -0.175 4.140 4.320 -0.009 0.000 0.208 237 K C 2.134 178.666 176.600 -0.114 0.000 1.048 237 K CA 1.357 57.594 56.287 -0.084 0.000 0.929 237 K CB -0.113 32.313 32.500 -0.123 0.000 0.713 237 K HN 0.185 nan 8.250 nan 0.000 0.439 238 L N 1.014 122.139 121.223 -0.164 0.000 2.083 238 L HA -0.186 4.149 4.340 -0.009 0.000 0.209 238 L C 2.408 179.253 176.870 -0.042 0.000 1.083 238 L CA 1.241 56.000 54.840 -0.136 0.000 0.752 238 L CB -0.674 41.294 42.059 -0.152 0.000 0.899 238 L HN 0.354 nan 8.230 nan 0.000 0.433 239 N N 0.522 119.215 118.700 -0.012 0.000 2.043 239 N HA -0.222 4.513 4.740 -0.009 0.000 0.193 239 N C 1.760 177.274 175.510 0.006 0.000 1.037 239 N CA 1.621 54.682 53.050 0.018 0.000 0.851 239 N CB 0.008 38.513 38.487 0.031 0.000 1.027 239 N HN 0.291 nan 8.380 nan 0.000 0.422 240 E N -0.330 119.867 120.200 -0.005 0.000 2.153 240 E HA -0.161 4.184 4.350 -0.009 0.000 0.194 240 E C 1.693 178.293 176.600 -0.001 0.000 0.988 240 E CA 0.768 57.166 56.400 -0.002 0.000 0.811 240 E CB -0.084 29.613 29.700 -0.005 0.000 0.746 240 E HN 0.572 nan 8.360 nan 0.000 0.466 241 Q N -0.729 119.067 119.800 -0.007 0.000 2.472 241 Q HA -0.001 4.334 4.340 -0.009 0.000 0.208 241 Q C 1.097 177.103 176.000 0.009 0.000 0.958 241 Q CA 0.507 56.311 55.803 0.001 0.000 0.932 241 Q CB 0.483 29.219 28.738 -0.004 0.000 1.007 241 Q HN 0.423 nan 8.270 nan 0.000 0.508 242 G N 0.779 109.586 108.800 0.012 0.000 2.162 242 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.260 242 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.260 242 G C 0.552 175.471 174.900 0.032 0.000 0.976 242 G CA 0.318 45.432 45.100 0.023 0.000 0.655 242 G HN 0.400 nan 8.290 nan 0.000 0.533 243 L N 0.235 121.470 121.223 0.021 0.000 2.093 243 L HA 0.153 4.488 4.340 -0.009 0.000 0.208 243 L C 2.740 179.635 176.870 0.041 0.000 1.085 243 L CA 2.229 57.081 54.840 0.021 0.000 0.755 243 L CB -0.636 41.418 42.059 -0.007 0.000 0.904 243 L HN 0.479 nan 8.230 nan 0.000 0.435 244 L N -0.454 120.806 121.223 0.061 0.000 2.093 244 L HA -0.213 4.122 4.340 -0.009 0.000 0.208 244 L C 2.285 179.263 176.870 0.180 0.000 1.085 244 L CA 1.148 56.071 54.840 0.137 0.000 0.755 244 L CB -0.711 41.456 42.059 0.180 0.000 0.904 244 L HN 0.246 nan 8.230 nan 0.000 0.435 245 D N 0.252 120.722 120.400 0.117 0.000 2.144 245 D HA -0.182 4.453 4.640 -0.009 0.000 0.200 245 D C 2.095 178.473 176.300 0.130 0.000 0.978 245 D CA 1.070 55.135 54.000 0.109 0.000 0.833 245 D CB 0.043 40.883 40.800 0.066 0.000 0.961 245 D HN 0.255 nan 8.370 nan 0.000 0.470 246 K N 0.799 121.263 120.400 0.107 0.000 2.032 246 K HA -0.104 4.211 4.320 -0.009 0.000 0.209 246 K C 2.312 178.999 176.600 0.144 0.000 1.048 246 K CA 0.779 57.126 56.287 0.100 0.000 0.927 246 K CB -0.136 32.402 32.500 0.063 0.000 0.712 246 K HN 0.069 nan 8.250 nan 0.000 0.441 247 L N 0.896 122.222 121.223 0.172 0.000 2.046 247 L HA -0.193 4.142 4.340 -0.009 0.000 0.208 247 L C 2.755 179.962 176.870 0.560 0.000 1.077 247 L CA 1.404 56.412 54.840 0.280 0.000 0.747 247 L CB -0.474 41.604 42.059 0.032 0.000 0.896 247 L HN 0.274 nan 8.230 nan 0.000 0.432 248 K N 0.208 120.905 120.400 0.496 0.000 2.057 248 K HA -0.177 4.138 4.320 -0.009 0.000 0.207 248 K C 1.948 178.751 176.600 0.339 0.000 1.049 248 K CA 1.437 57.916 56.287 0.319 0.000 0.931 248 K CB 0.028 32.504 32.500 -0.040 0.000 0.714 248 K HN 0.275 nan 8.250 nan 0.000 0.440 249 N N 1.286 120.169 118.700 0.306 0.000 2.166 249 N HA -0.189 4.546 4.740 -0.009 0.000 0.186 249 N C 1.600 177.252 175.510 0.237 0.000 1.019 249 N CA 1.076 54.332 53.050 0.344 0.000 0.856 249 N CB -0.157 38.475 38.487 0.243 0.000 0.993 249 N HN 0.284 nan 8.380 nan 0.000 0.426 250 K N -0.253 120.232 120.400 0.142 0.000 2.026 250 K HA -0.140 4.174 4.320 -0.009 0.000 0.208 250 K C 1.504 177.991 176.600 -0.188 0.000 1.048 250 K CA 1.333 57.554 56.287 -0.109 0.000 0.929 250 K CB -0.173 32.172 32.500 -0.259 0.000 0.713 250 K HN 0.195 nan 8.250 nan 0.000 0.439 251 W N -1.119 120.355 121.300 0.290 0.000 2.942 251 W HA 0.100 4.754 4.660 -0.010 0.000 0.263 251 W C 1.801 178.388 176.519 0.114 0.000 1.296 251 W CA -0.552 56.912 57.345 0.199 0.000 1.504 251 W CB 0.152 29.736 29.460 0.207 0.000 1.096 251 W HN 0.189 nan 8.180 nan 0.000 0.639 252 W N -2.654 118.640 121.300 -0.009 0.000 2.798 252 W HA 0.010 4.663 4.660 -0.011 0.000 0.260 252 W C 1.162 177.447 176.519 -0.390 0.000 1.165 252 W CA 0.597 57.752 57.345 -0.317 0.000 1.501 252 W CB -0.268 28.621 29.460 -0.953 0.000 1.023 252 W HN -0.124 nan 8.180 nan 0.000 0.615 253 Y N -0.449 120.052 120.300 0.334 0.000 2.652 253 Y HA 0.074 4.623 4.550 -0.002 0.000 0.275 253 Y C 1.835 177.798 175.900 0.105 0.000 1.133 253 Y CA -0.183 58.032 58.100 0.191 0.000 1.246 253 Y CB -0.919 37.638 38.460 0.161 0.000 1.334 253 Y HN -0.277 nan 8.280 nan 0.000 0.493 254 D N 0.905 121.432 120.400 0.212 0.000 2.149 254 D HA -0.108 4.527 4.640 -0.009 0.000 0.198 254 D C 0.763 177.099 176.300 0.061 0.000 0.990 254 D CA 1.477 55.541 54.000 0.106 0.000 0.839 254 D CB -0.063 40.758 40.800 0.035 0.000 0.948 254 D HN 0.290 nan 8.370 nan 0.000 0.460 255 K N 0.523 120.951 120.400 0.047 0.000 2.726 255 K HA 0.292 4.606 4.320 -0.009 0.000 0.209 255 K C 0.527 177.153 176.600 0.042 0.000 1.082 255 K CA -0.314 55.989 56.287 0.028 0.000 1.081 255 K CB 1.295 33.792 32.500 -0.006 0.000 0.830 255 K HN -0.064 nan 8.250 nan 0.000 0.470 256 G N 1.316 110.164 108.800 0.081 0.000 2.321 256 G HA2 -0.122 3.833 3.960 -0.009 0.000 0.237 256 G HA3 -0.122 3.833 3.960 -0.009 0.000 0.237 256 G C 0.178 175.104 174.900 0.044 0.000 1.282 256 G CA -0.049 45.100 45.100 0.081 0.000 0.886 256 G HN 0.370 nan 8.290 nan 0.000 0.528 257 E N 0.484 120.695 120.200 0.020 0.000 2.538 257 E HA 0.102 4.447 4.350 -0.009 0.000 0.207 257 E C 0.378 176.986 176.600 0.012 0.000 1.002 257 E CA -0.121 56.284 56.400 0.008 0.000 0.952 257 E CB 0.669 30.362 29.700 -0.011 0.000 1.031 257 E HN 0.374 nan 8.360 nan 0.000 0.476 258 c N 1.166 119.780 118.600 0.024 0.000 2.859 258 c HA 0.537 5.102 4.570 -0.009 0.000 0.256 258 c C 0.918 175.026 174.090 0.031 0.000 1.660 258 c CA -0.205 56.138 56.329 0.024 0.000 1.755 258 c CB -0.610 41.914 42.510 0.024 0.000 3.127 258 c HN 0.588 nan 8.230 nan 0.000 0.494 259 G N 0.000 108.818 108.800 0.031 0.000 5.446 259 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 259 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 259 G CA 0.000 45.117 45.100 0.028 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925