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 3mvw_1_B DATA FIRST_RESID 3 DATA SEQUENCE PDEITTAWPV NVGPLNPHLY TPNQMFAQSM VYEPLVKYQA DGSVIPWLAK DATA SEQUENCE SWTHSEDGKT WTFTLRDDVK FSNGEPFDAE AAAENFRAVL DNRQRHAWLE DATA SEQUENCE LANQIVDVKA LSKTELQITL KSAYYPFLQE LALPRPFRFI APSQFKNHET DATA SEQUENCE MNGIKAPIGT GPWILQESKL NQYDVFVRNE NYWGEKPAIK KITFNVIPDP DATA SEQUENCE TTRAVAFETG DIDLLYGNEG LLPLDTFARF SQNPAYHTQL SQPIETVMLA DATA SEQUENCE LNTAKAPTNE LAVREALNYA VNKKSLIDNA LYGTQQVADT LFAPSVPYAN DATA SEQUENCE LGLKPSQYDP QKAKALLEKA GWTLPAGKDI REKNGQPLRI ELSFIGTDAL DATA SEQUENCE SKSMAEIIQA DMRQIGADVS LIGEEESSIY ARQRDGRFGM IFHRTWGAPY DATA SEQUENCE DPHAFLSSMR VPSHADFQAQ QGLADKPLID KEIGEVLATH DETQRQALYR DATA SEQUENCE DILTRLHDEA VYLPISYISM MVVSKPELGN IPYAPIATEI PFEQIKPV 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.304 177.300 0.006 0.000 1.155 3 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 3 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 4 D N -0.023 120.386 120.400 0.015 0.000 2.663 4 D HA 0.142 4.786 4.640 0.006 0.000 0.243 4 D C -0.405 175.915 176.300 0.034 0.000 1.218 4 D CA 0.081 54.099 54.000 0.030 0.000 0.846 4 D CB -0.253 40.569 40.800 0.036 0.000 1.014 4 D HN 0.417 nan 8.370 nan 0.000 0.476 5 E N 0.329 120.536 120.200 0.012 0.000 2.199 5 E HA 0.588 4.942 4.350 0.006 0.000 0.269 5 E C -0.006 176.575 176.600 -0.031 0.000 0.899 5 E CA -1.001 55.395 56.400 -0.005 0.000 0.772 5 E CB 2.424 32.115 29.700 -0.014 0.000 1.155 5 E HN 0.298 nan 8.360 nan 0.000 0.408 6 I N -1.886 118.641 120.570 -0.072 0.000 3.002 6 I HA 0.665 4.838 4.170 0.006 0.000 0.310 6 I C -0.541 175.483 176.117 -0.155 0.000 1.087 6 I CA -0.716 60.528 61.300 -0.093 0.000 1.017 6 I CB 2.480 40.432 38.000 -0.080 0.000 1.226 6 I HN 0.188 nan 8.210 nan 0.000 0.443 7 T N 1.491 115.967 114.554 -0.130 0.000 2.861 7 T HA 0.593 4.946 4.350 0.006 0.000 0.287 7 T C -0.443 174.170 174.700 -0.145 0.000 1.003 7 T CA -0.401 61.606 62.100 -0.156 0.000 0.977 7 T CB 1.907 70.726 68.868 -0.081 0.000 0.996 7 T HN 0.885 nan 8.240 nan 0.000 0.448 8 T N 0.633 115.045 114.554 -0.236 0.000 2.626 8 T HA 0.862 5.216 4.350 0.006 0.000 0.279 8 T C -1.594 173.113 174.700 0.012 0.000 0.983 8 T CA -0.354 61.669 62.100 -0.129 0.000 1.059 8 T CB 1.316 70.052 68.868 -0.219 0.000 1.396 8 T HN 0.836 nan 8.240 nan 0.000 0.519 9 A N 0.372 123.296 122.820 0.173 0.000 2.515 9 A HA 0.791 5.115 4.320 0.006 0.000 0.296 9 A C -1.855 176.043 177.584 0.522 0.000 1.094 9 A CA -0.727 51.485 52.037 0.292 0.000 0.718 9 A CB 1.491 20.605 19.000 0.190 0.000 1.307 9 A HN 0.729 nan 8.150 nan 0.000 0.408 10 W N 1.274 122.715 121.300 0.235 0.000 3.167 10 W HA 0.426 5.090 4.660 0.005 0.000 0.324 10 W C -2.717 173.882 176.519 0.134 0.000 1.230 10 W CA -1.837 55.619 57.345 0.186 0.000 1.184 10 W CB 2.286 31.906 29.460 0.267 0.000 1.414 10 W HN 0.507 nan 8.180 nan 0.000 0.551 11 P HA -0.083 nan 4.420 nan 0.000 0.229 11 P C 0.204 177.479 177.300 -0.041 0.000 1.160 11 P CA 1.238 64.208 63.100 -0.216 0.000 0.777 11 P CB 0.257 31.741 31.700 -0.360 0.000 0.814 12 V N -5.142 114.833 119.914 0.102 0.000 3.160 12 V HA 0.494 4.617 4.120 0.006 0.000 0.310 12 V C -0.441 175.834 176.094 0.301 0.000 1.181 12 V CA -1.634 60.773 62.300 0.179 0.000 1.047 12 V CB 1.266 33.172 31.823 0.140 0.000 1.068 12 V HN -0.290 nan 8.190 nan 0.000 0.441 13 N N 0.186 118.986 118.700 0.166 0.000 2.381 13 N HA 0.287 5.031 4.740 0.006 0.000 0.241 13 N C 1.247 176.814 175.510 0.095 0.000 1.279 13 N CA 0.393 53.514 53.050 0.118 0.000 0.896 13 N CB 1.293 39.796 38.487 0.026 0.000 1.118 13 N HN 0.909 nan 8.380 nan 0.000 0.438 14 V N -1.015 118.894 119.914 -0.009 0.000 2.970 14 V HA 0.222 4.345 4.120 0.006 0.000 0.260 14 V C 1.064 177.083 176.094 -0.125 0.000 1.100 14 V CA 0.951 63.155 62.300 -0.159 0.000 1.122 14 V CB -1.681 29.989 31.823 -0.255 0.000 0.721 14 V HN 0.909 nan 8.190 nan 0.000 0.483 15 G N 0.505 109.261 108.800 -0.073 0.000 2.660 15 G HA2 -0.130 3.833 3.960 0.006 0.000 0.247 15 G HA3 -0.130 3.833 3.960 0.006 0.000 0.247 15 G C -1.381 173.472 174.900 -0.078 0.000 1.328 15 G CA -0.154 44.905 45.100 -0.068 0.000 0.884 15 G HN 0.345 nan 8.290 nan 0.000 0.531 16 P HA 0.094 nan 4.420 nan 0.000 0.226 16 P C 1.215 178.487 177.300 -0.046 0.000 1.153 16 P CA 1.302 64.364 63.100 -0.063 0.000 0.777 16 P CB -0.105 31.560 31.700 -0.059 0.000 0.794 17 L N -1.837 119.363 121.223 -0.039 0.000 3.548 17 L HA -0.178 4.165 4.340 0.006 0.000 0.443 17 L C 0.231 177.141 176.870 0.067 0.000 1.286 17 L CA -0.261 54.604 54.840 0.042 0.000 0.863 17 L CB -2.558 39.548 42.059 0.080 0.000 1.734 17 L HN 0.196 nan 8.230 nan 0.000 0.873 18 N N 2.648 121.301 118.700 -0.079 0.000 2.452 18 N HA 0.138 4.881 4.740 0.006 0.000 0.266 18 N C -0.859 174.425 175.510 -0.377 0.000 1.175 18 N CA -1.418 51.498 53.050 -0.223 0.000 0.945 18 N CB 1.190 39.559 38.487 -0.196 0.000 1.063 18 N HN 0.128 nan 8.380 nan 0.000 0.472 19 P HA -0.063 nan 4.420 nan 0.000 0.226 19 P C -0.089 176.846 177.300 -0.608 0.000 1.153 19 P CA 1.332 63.873 63.100 -0.932 0.000 0.777 19 P CB 0.119 30.848 31.700 -1.619 0.000 0.794 20 H N -2.059 116.758 119.070 -0.422 0.000 2.755 20 H HA 0.335 4.895 4.556 0.006 0.000 0.273 20 H C 0.891 176.019 175.328 -0.332 0.000 1.055 20 H CA -0.528 55.287 56.048 -0.388 0.000 1.191 20 H CB 0.372 29.939 29.762 -0.326 0.000 1.536 20 H HN 0.061 nan 8.280 nan 0.000 0.529 21 L N -0.590 120.452 121.223 -0.302 0.000 2.235 21 L HA 0.384 4.727 4.340 0.006 0.000 0.260 21 L C -0.547 176.018 176.870 -0.508 0.000 1.025 21 L CA -1.164 53.485 54.840 -0.318 0.000 0.836 21 L CB 1.240 43.231 42.059 -0.113 0.000 1.395 21 L HN 0.059 nan 8.230 nan 0.000 0.443 22 Y N -1.201 119.082 120.300 -0.027 0.000 3.136 22 Y HA 0.258 4.811 4.550 0.006 0.000 0.366 22 Y C 0.904 176.758 175.900 -0.077 0.000 1.255 22 Y CA -0.332 57.734 58.100 -0.056 0.000 1.071 22 Y CB 0.054 38.473 38.460 -0.069 0.000 1.301 22 Y HN 0.378 nan 8.280 nan 0.000 0.848 23 T N 3.270 117.878 114.554 0.090 0.000 2.946 23 T HA 0.035 4.388 4.350 0.006 0.000 0.311 23 T C -1.502 173.184 174.700 -0.023 0.000 1.063 23 T CA -1.029 61.071 62.100 -0.001 0.000 1.139 23 T CB 0.204 69.045 68.868 -0.045 0.000 0.994 23 T HN 0.401 nan 8.240 nan 0.000 0.547 24 P HA 0.064 nan 4.420 nan 0.000 0.249 24 P C -0.244 177.039 177.300 -0.030 0.000 1.229 24 P CA -0.063 63.020 63.100 -0.029 0.000 0.788 24 P CB -0.148 31.531 31.700 -0.034 0.000 1.072 25 N N 1.398 120.067 118.700 -0.052 0.000 2.412 25 N HA 0.022 4.766 4.740 0.006 0.000 0.254 25 N C 0.205 175.664 175.510 -0.085 0.000 1.232 25 N CA 0.322 53.321 53.050 -0.086 0.000 0.880 25 N CB 0.138 38.557 38.487 -0.112 0.000 1.076 25 N HN 0.047 nan 8.380 nan 0.000 0.458 26 Q N 2.361 122.063 119.800 -0.164 0.000 2.278 26 Q HA 0.186 4.529 4.340 0.006 0.000 0.257 26 Q C 0.864 176.675 176.000 -0.315 0.000 0.928 26 Q CA -0.151 55.534 55.803 -0.197 0.000 0.932 26 Q CB 1.374 29.896 28.738 -0.360 0.000 1.221 26 Q HN 0.696 nan 8.270 nan 0.000 0.434 27 M N 1.586 121.103 119.600 -0.138 0.000 2.149 27 M HA -0.155 4.328 4.480 0.006 0.000 0.261 27 M C 1.666 177.861 176.300 -0.175 0.000 1.064 27 M CA 1.749 56.988 55.300 -0.102 0.000 1.102 27 M CB -0.742 31.867 32.600 0.015 0.000 1.369 27 M HN 0.597 nan 8.290 nan 0.000 0.408 28 F N 1.130 120.963 119.950 -0.196 0.000 2.216 28 F HA 0.064 4.595 4.527 0.007 0.000 0.300 28 F C 2.320 177.964 175.800 -0.260 0.000 1.085 28 F CA 0.994 58.847 58.000 -0.244 0.000 1.326 28 F CB -0.977 37.782 39.000 -0.402 0.000 1.027 28 F HN 0.021 nan 8.300 nan 0.000 0.497 29 A N 0.455 122.412 122.820 -1.438 0.000 1.898 29 A HA -0.081 4.242 4.320 0.006 0.000 0.214 29 A C 2.229 179.582 177.584 -0.385 0.000 1.183 29 A CA 1.128 52.518 52.037 -1.078 0.000 0.622 29 A CB -0.849 17.437 19.000 -1.189 0.000 0.824 29 A HN 0.546 nan 8.150 nan 0.000 0.444 30 Q N -0.041 119.613 119.800 -0.243 0.000 2.112 30 Q HA -0.147 4.196 4.340 0.006 0.000 0.206 30 Q C 2.310 178.373 176.000 0.104 0.000 0.987 30 Q CA 1.909 57.744 55.803 0.053 0.000 0.858 30 Q CB -0.240 28.513 28.738 0.026 0.000 0.905 30 Q HN 0.600 nan 8.270 nan 0.000 0.420 31 S N 0.191 115.903 115.700 0.020 0.000 2.447 31 S HA -0.067 4.407 4.470 0.006 0.000 0.233 31 S C 1.760 176.430 174.600 0.116 0.000 1.006 31 S CA 0.879 59.134 58.200 0.092 0.000 0.957 31 S CB -0.054 63.196 63.200 0.083 0.000 0.773 31 S HN 0.324 nan 8.310 nan 0.000 0.507 32 M N 0.114 119.742 119.600 0.046 0.000 2.254 32 M HA -0.020 4.464 4.480 0.006 0.000 0.265 32 M C 1.720 178.128 176.300 0.181 0.000 1.066 32 M CA 1.064 56.463 55.300 0.166 0.000 1.123 32 M CB -0.116 32.394 32.600 -0.150 0.000 1.388 32 M HN 0.168 nan 8.290 nan 0.000 0.425 33 V N -1.944 117.972 119.914 0.003 0.000 2.795 33 V HA -0.004 4.119 4.120 0.006 0.000 0.243 33 V C 0.049 175.968 176.094 -0.291 0.000 1.069 33 V CA 0.672 62.840 62.300 -0.219 0.000 1.089 33 V CB -0.090 31.427 31.823 -0.510 0.000 0.756 33 V HN 0.172 nan 8.190 nan 0.000 0.471 34 Y N 0.166 120.551 120.300 0.143 0.000 2.487 34 Y HA 0.679 5.232 4.550 0.006 0.000 0.337 34 Y C 0.157 176.173 175.900 0.193 0.000 1.076 34 Y CA -1.361 56.833 58.100 0.156 0.000 1.115 34 Y CB 1.199 39.698 38.460 0.064 0.000 1.235 34 Y HN 0.106 nan 8.280 nan 0.000 0.468 35 E N 3.389 123.849 120.200 0.433 0.000 2.312 35 E HA 0.457 4.810 4.350 0.006 0.000 0.267 35 E C -2.835 174.043 176.600 0.462 0.000 0.894 35 E CA -2.319 54.366 56.400 0.476 0.000 0.773 35 E CB 2.769 32.778 29.700 0.515 0.000 1.241 35 E HN 0.249 nan 8.360 nan 0.000 0.432 36 P HA 0.239 nan 4.420 nan 0.000 0.285 36 P C 0.482 178.085 177.300 0.505 0.000 1.285 36 P CA -0.512 62.828 63.100 0.401 0.000 0.854 36 P CB 1.338 33.160 31.700 0.203 0.000 1.180 37 L N -0.168 121.275 121.223 0.367 0.000 2.131 37 L HA -0.024 4.319 4.340 0.006 0.000 0.210 37 L C 1.199 178.194 176.870 0.209 0.000 1.092 37 L CA 1.426 56.374 54.840 0.181 0.000 0.759 37 L CB -0.551 41.417 42.059 -0.152 0.000 0.903 37 L HN 0.269 nan 8.230 nan 0.000 0.435 38 V N -3.868 116.122 119.914 0.127 0.000 3.007 38 V HA 0.489 4.612 4.120 0.006 0.000 0.311 38 V C -0.754 175.350 176.094 0.016 0.000 1.120 38 V CA -1.082 61.288 62.300 0.116 0.000 0.980 38 V CB 2.293 34.033 31.823 -0.139 0.000 1.033 38 V HN 0.007 nan 8.190 nan 0.000 0.429 39 K N 2.216 122.569 120.400 -0.078 0.000 2.270 39 K HA 0.471 4.795 4.320 0.006 0.000 0.255 39 K C -1.597 174.924 176.600 -0.132 0.000 0.936 39 K CA -0.761 55.309 56.287 -0.360 0.000 0.809 39 K CB 1.902 33.746 32.500 -1.093 0.000 1.131 39 K HN 0.886 nan 8.250 nan 0.000 0.427 40 Y N 3.106 123.292 120.300 -0.189 0.000 2.411 40 Y HA 0.067 4.620 4.550 0.005 0.000 0.333 40 Y C -0.415 175.437 175.900 -0.080 0.000 1.186 40 Y CA 0.493 58.535 58.100 -0.097 0.000 1.381 40 Y CB 0.837 39.254 38.460 -0.072 0.000 1.273 40 Y HN 0.484 nan 8.280 nan 0.000 0.546 41 Q N 3.856 123.181 119.800 -0.792 0.000 2.348 41 Q HA 0.474 4.817 4.340 0.006 0.000 0.271 41 Q C 0.691 176.226 176.000 -0.775 0.000 1.067 41 Q CA -0.061 55.414 55.803 -0.546 0.000 0.839 41 Q CB 1.925 30.478 28.738 -0.307 0.000 1.354 41 Q HN 0.903 nan 8.270 nan 0.000 0.447 42 A N 1.717 124.328 122.820 -0.349 0.000 2.032 42 A HA -0.218 4.106 4.320 0.006 0.000 0.221 42 A C 1.117 178.603 177.584 -0.164 0.000 1.165 42 A CA 2.270 54.196 52.037 -0.185 0.000 0.645 42 A CB -0.390 18.583 19.000 -0.045 0.000 0.807 42 A HN 0.767 nan 8.150 nan 0.000 0.453 43 D N -2.319 117.974 120.400 -0.178 0.000 2.349 43 D HA 0.260 4.904 4.640 0.006 0.000 0.224 43 D C 1.168 177.414 176.300 -0.090 0.000 1.029 43 D CA 1.080 55.020 54.000 -0.099 0.000 0.879 43 D CB -0.492 40.270 40.800 -0.064 0.000 0.906 43 D HN 0.816 nan 8.370 nan 0.000 0.528 44 G N -0.053 108.627 108.800 -0.200 0.000 2.213 44 G HA2 -0.263 3.700 3.960 0.006 0.000 0.226 44 G HA3 -0.263 3.700 3.960 0.006 0.000 0.226 44 G C 0.446 175.362 174.900 0.028 0.000 0.992 44 G CA 0.307 45.415 45.100 0.013 0.000 0.632 44 G HN 0.788 nan 8.290 nan 0.000 0.511 45 S N -0.306 115.334 115.700 -0.100 0.000 2.655 45 S HA 0.797 5.271 4.470 0.006 0.000 0.265 45 S C 0.449 175.048 174.600 -0.002 0.000 1.240 45 S CA 0.029 58.235 58.200 0.010 0.000 0.986 45 S CB 2.042 65.259 63.200 0.027 0.000 0.985 45 S HN 1.829 nan 8.310 nan 0.000 0.562 46 V N -0.787 119.199 119.914 0.120 0.000 2.769 46 V HA 0.796 4.920 4.120 0.006 0.000 0.312 46 V C -0.195 176.028 176.094 0.214 0.000 1.058 46 V CA -1.229 61.147 62.300 0.128 0.000 0.952 46 V CB 0.778 32.675 31.823 0.124 0.000 1.019 46 V HN 1.041 nan 8.190 nan 0.000 0.445 47 I N -0.351 120.332 120.570 0.188 0.000 2.648 47 I HA 0.762 4.936 4.170 0.006 0.000 0.304 47 I C -2.691 173.707 176.117 0.468 0.000 1.009 47 I CA -2.820 58.655 61.300 0.292 0.000 1.114 47 I CB 1.759 39.879 38.000 0.201 0.000 1.293 47 I HN 0.359 nan 8.210 nan 0.000 0.449 48 P HA -0.015 nan 4.420 nan 0.000 0.265 48 P C -0.951 176.768 177.300 0.699 0.000 1.187 48 P CA 0.327 63.843 63.100 0.694 0.000 0.766 48 P CB 0.511 32.482 31.700 0.451 0.000 0.820 49 W N 2.274 123.743 121.300 0.281 0.000 4.467 49 W HA 0.086 4.749 4.660 0.006 0.000 0.637 49 W C 1.060 177.578 176.519 -0.003 0.000 3.457 49 W CA -0.233 57.245 57.345 0.222 0.000 1.134 49 W CB -0.382 29.210 29.460 0.221 0.000 2.133 49 W HN -0.026 nan 8.180 nan 0.000 0.354 50 L N 1.744 122.958 121.223 -0.015 0.000 2.127 50 L HA 0.029 4.372 4.340 0.006 0.000 0.211 50 L C 1.236 178.086 176.870 -0.034 0.000 1.089 50 L CA 1.489 56.133 54.840 -0.327 0.000 0.757 50 L CB -1.940 39.862 42.059 -0.428 0.000 0.899 50 L HN 0.134 nan 8.230 nan 0.000 0.434 51 A N -0.841 122.090 122.820 0.184 0.000 2.309 51 A HA 0.193 4.516 4.320 0.006 0.000 0.290 51 A C 1.329 179.158 177.584 0.408 0.000 1.206 51 A CA -0.319 51.932 52.037 0.358 0.000 0.850 51 A CB 0.244 19.590 19.000 0.577 0.000 1.118 51 A HN 0.200 nan 8.150 nan 0.000 0.523 52 K N 0.726 121.294 120.400 0.280 0.000 2.305 52 K HA 0.048 4.371 4.320 0.006 0.000 0.199 52 K C 0.379 177.097 176.600 0.196 0.000 1.047 52 K CA 1.207 57.610 56.287 0.194 0.000 0.976 52 K CB 0.046 32.591 32.500 0.076 0.000 0.765 52 K HN 0.917 nan 8.250 nan 0.000 0.474 53 S N -1.286 114.587 115.700 0.287 0.000 2.615 53 S HA 0.524 4.998 4.470 0.006 0.000 0.268 53 S C -1.981 172.829 174.600 0.350 0.000 1.146 53 S CA -1.215 57.029 58.200 0.074 0.000 0.818 53 S CB 0.715 63.882 63.200 -0.054 0.000 1.111 53 S HN 0.325 nan 8.310 nan 0.000 0.465 54 W N -0.144 121.184 121.300 0.047 0.000 3.137 54 W HA 0.773 5.436 4.660 0.005 0.000 0.324 54 W C -0.949 175.507 176.519 -0.105 0.000 1.253 54 W CA -0.376 56.908 57.345 -0.102 0.000 1.183 54 W CB 0.567 29.822 29.460 -0.342 0.000 1.424 54 W HN 1.073 nan 8.180 nan 0.000 0.566 55 T N -1.362 113.219 114.554 0.044 0.000 2.901 55 T HA 0.721 5.075 4.350 0.006 0.000 0.293 55 T C -0.874 173.680 174.700 -0.244 0.000 1.084 55 T CA -0.719 61.296 62.100 -0.141 0.000 1.008 55 T CB 1.932 70.695 68.868 -0.175 0.000 1.170 55 T HN 1.080 nan 8.240 nan 0.000 0.509 56 H N -0.632 118.151 119.070 -0.478 0.000 2.928 56 H HA 0.663 5.222 4.556 0.006 0.000 0.371 56 H C -0.223 174.827 175.328 -0.464 0.000 1.186 56 H CA -0.813 54.760 56.048 -0.792 0.000 1.134 56 H CB 1.358 30.090 29.762 -1.717 0.000 1.824 56 H HN 0.880 nan 8.280 nan 0.000 0.554 57 S N 0.852 116.407 115.700 -0.242 0.000 2.589 57 S HA -0.078 4.396 4.470 0.006 0.000 0.265 57 S C 0.840 175.416 174.600 -0.039 0.000 1.342 57 S CA 0.145 58.261 58.200 -0.139 0.000 1.005 57 S CB 0.908 64.051 63.200 -0.095 0.000 0.909 57 S HN 0.719 nan 8.310 nan 0.000 0.555 58 E N 1.660 121.831 120.200 -0.048 0.000 2.070 58 E HA -0.195 4.158 4.350 0.006 0.000 0.197 58 E C 1.232 177.839 176.600 0.011 0.000 1.004 58 E CA 1.733 58.128 56.400 -0.008 0.000 0.805 58 E CB -0.920 28.762 29.700 -0.029 0.000 0.744 58 E HN 0.908 nan 8.360 nan 0.000 0.451 59 D N 0.110 120.503 120.400 -0.012 0.000 2.378 59 D HA 0.041 4.685 4.640 0.006 0.000 0.227 59 D C 1.247 177.545 176.300 -0.003 0.000 1.012 59 D CA 0.747 54.739 54.000 -0.013 0.000 0.905 59 D CB -0.489 40.298 40.800 -0.021 0.000 0.895 59 D HN 0.350 nan 8.370 nan 0.000 0.532 60 G N 0.505 109.297 108.800 -0.012 0.000 2.168 60 G HA2 -0.391 3.573 3.960 0.006 0.000 0.257 60 G HA3 -0.391 3.573 3.960 0.006 0.000 0.257 60 G C 0.913 175.847 174.900 0.056 0.000 0.997 60 G CA 0.704 45.776 45.100 -0.046 0.000 0.708 60 G HN 0.503 nan 8.290 nan 0.000 0.520 61 K N -0.896 119.511 120.400 0.011 0.000 2.391 61 K HA 0.192 4.515 4.320 0.006 0.000 0.197 61 K C 0.384 177.030 176.600 0.077 0.000 1.087 61 K CA 0.776 57.097 56.287 0.056 0.000 1.012 61 K CB 0.804 33.314 32.500 0.016 0.000 0.925 61 K HN 0.273 nan 8.250 nan 0.000 0.547 62 T N 0.754 115.310 114.554 0.004 0.000 2.815 62 T HA 0.327 4.681 4.350 0.006 0.000 0.289 62 T C -1.410 173.268 174.700 -0.038 0.000 1.000 62 T CA -0.577 61.543 62.100 0.033 0.000 0.958 62 T CB 0.640 69.502 68.868 -0.010 0.000 0.944 62 T HN 0.050 nan 8.240 nan 0.000 0.442 63 W N 2.011 123.295 121.300 -0.026 0.000 2.573 63 W HA 0.586 5.249 4.660 0.006 0.000 0.326 63 W C 0.306 176.822 176.519 -0.006 0.000 1.049 63 W CA -0.719 56.621 57.345 -0.007 0.000 1.220 63 W CB 1.622 31.124 29.460 0.070 0.000 1.373 63 W HN 0.544 nan 8.180 nan 0.000 0.507 64 T N 1.866 116.476 114.554 0.093 0.000 2.847 64 T HA 0.606 4.959 4.350 0.006 0.000 0.291 64 T C -1.147 173.581 174.700 0.045 0.000 0.998 64 T CA -0.585 61.584 62.100 0.114 0.000 0.967 64 T CB -0.041 68.876 68.868 0.081 0.000 0.954 64 T HN 0.112 nan 8.240 nan 0.000 0.441 65 F N 2.521 122.639 119.950 0.281 0.000 2.394 65 F HA 0.461 4.991 4.527 0.006 0.000 0.340 65 F C 1.240 177.161 175.800 0.202 0.000 1.105 65 F CA -0.660 57.528 58.000 0.314 0.000 1.124 65 F CB 1.684 40.837 39.000 0.254 0.000 1.145 65 F HN 0.444 nan 8.300 nan 0.000 0.505 66 T N 5.215 119.974 114.554 0.342 0.000 2.733 66 T HA 0.438 4.791 4.350 0.006 0.000 0.294 66 T C 0.060 174.891 174.700 0.218 0.000 0.956 66 T CA -0.546 61.678 62.100 0.206 0.000 0.987 66 T CB 0.148 69.093 68.868 0.128 0.000 0.920 66 T HN 0.280 nan 8.240 nan 0.000 0.470 67 L N 3.283 124.592 121.223 0.145 0.000 2.395 67 L HA 0.429 4.772 4.340 0.006 0.000 0.269 67 L C 1.263 178.155 176.870 0.036 0.000 1.133 67 L CA -0.989 53.919 54.840 0.112 0.000 0.812 67 L CB 0.536 42.620 42.059 0.042 0.000 1.125 67 L HN 0.443 nan 8.230 nan 0.000 0.452 68 R N 1.303 121.790 120.500 -0.022 0.000 2.697 68 R HA -0.064 4.279 4.340 0.006 0.000 0.265 68 R C 0.067 176.314 176.300 -0.088 0.000 1.009 68 R CA 0.193 56.218 56.100 -0.125 0.000 1.099 68 R CB 0.281 30.365 30.300 -0.361 0.000 0.965 68 R HN 0.681 nan 8.270 nan 0.000 0.428 69 D N -0.107 120.239 120.400 -0.089 0.000 2.431 69 D HA -0.047 4.596 4.640 0.006 0.000 0.213 69 D C 0.097 176.355 176.300 -0.070 0.000 1.130 69 D CA -0.074 53.885 54.000 -0.068 0.000 0.834 69 D CB 0.279 41.051 40.800 -0.047 0.000 0.985 69 D HN 0.544 nan 8.370 nan 0.000 0.504 70 D N -0.086 120.252 120.400 -0.103 0.000 2.501 70 D HA 0.076 4.720 4.640 0.006 0.000 0.224 70 D C -0.155 176.086 176.300 -0.097 0.000 1.202 70 D CA -0.452 53.501 54.000 -0.078 0.000 0.829 70 D CB 0.103 40.868 40.800 -0.057 0.000 1.023 70 D HN -0.008 nan 8.370 nan 0.000 0.499 71 V N 1.151 120.969 119.914 -0.159 0.000 2.439 71 V HA 0.322 4.446 4.120 0.006 0.000 0.282 71 V C 0.049 176.081 176.094 -0.103 0.000 1.039 71 V CA -0.517 61.651 62.300 -0.220 0.000 0.913 71 V CB 1.669 33.168 31.823 -0.541 0.000 0.983 71 V HN -0.016 nan 8.190 nan 0.000 0.460 72 K N 3.905 124.282 120.400 -0.038 0.000 2.207 72 K HA 0.563 4.886 4.320 0.006 0.000 0.255 72 K C -0.522 176.082 176.600 0.006 0.000 0.941 72 K CA -0.657 55.635 56.287 0.009 0.000 0.825 72 K CB 1.664 34.210 32.500 0.078 0.000 1.119 72 K HN 0.366 nan 8.250 nan 0.000 0.430 73 F N 0.685 120.729 119.950 0.156 0.000 2.586 73 F HA -0.141 4.389 4.527 0.006 0.000 0.335 73 F C 2.129 178.000 175.800 0.119 0.000 1.210 73 F CA 0.520 58.613 58.000 0.154 0.000 1.359 73 F CB 0.353 39.449 39.000 0.160 0.000 1.142 73 F HN 0.627 nan 8.300 nan 0.000 0.606 74 S N 0.158 116.049 115.700 0.318 0.000 2.474 74 S HA -0.202 4.272 4.470 0.006 0.000 0.235 74 S C 1.215 175.904 174.600 0.148 0.000 0.997 74 S CA 0.957 59.267 58.200 0.185 0.000 0.949 74 S CB -0.710 62.570 63.200 0.133 0.000 0.766 74 S HN 0.756 nan 8.310 nan 0.000 0.517 75 N N 1.260 120.060 118.700 0.166 0.000 2.434 75 N HA 0.236 4.979 4.740 0.006 0.000 0.196 75 N C 1.258 176.837 175.510 0.115 0.000 1.183 75 N CA 0.652 53.770 53.050 0.113 0.000 0.849 75 N CB -0.551 37.984 38.487 0.081 0.000 0.992 75 N HN 0.585 nan 8.380 nan 0.000 0.460 76 G N -0.504 108.382 108.800 0.143 0.000 2.253 76 G HA2 -0.309 3.654 3.960 0.006 0.000 0.251 76 G HA3 -0.309 3.654 3.960 0.006 0.000 0.251 76 G C -0.298 174.693 174.900 0.151 0.000 0.998 76 G CA 0.164 45.338 45.100 0.123 0.000 0.621 76 G HN 0.519 nan 8.290 nan 0.000 0.524 77 E N 2.693 123.020 120.200 0.211 0.000 2.373 77 E HA 0.352 4.705 4.350 0.006 0.000 0.267 77 E C -2.068 174.733 176.600 0.334 0.000 1.032 77 E CA -1.285 55.258 56.400 0.238 0.000 0.889 77 E CB 0.888 30.710 29.700 0.204 0.000 0.984 77 E HN 0.289 nan 8.360 nan 0.000 0.425 78 P HA -0.068 nan 4.420 nan 0.000 0.271 78 P C -0.938 176.481 177.300 0.200 0.000 1.216 78 P CA 0.070 63.255 63.100 0.142 0.000 0.771 78 P CB 0.332 32.071 31.700 0.065 0.000 0.864 79 F N 4.555 124.385 119.950 -0.201 0.000 2.411 79 F HA 0.356 4.887 4.527 0.006 0.000 0.355 79 F C -0.247 175.451 175.800 -0.169 0.000 1.117 79 F CA 0.039 57.837 58.000 -0.337 0.000 1.139 79 F CB 0.404 38.991 39.000 -0.689 0.000 1.120 79 F HN 0.309 nan 8.300 nan 0.000 0.493 80 D N 3.684 123.616 120.400 -0.779 0.000 2.626 80 D HA 0.421 5.064 4.640 0.006 0.000 0.278 80 D C 0.254 176.155 176.300 -0.666 0.000 1.211 80 D CA -0.321 53.306 54.000 -0.622 0.000 0.903 80 D CB 0.923 41.574 40.800 -0.250 0.000 1.408 80 D HN 0.501 nan 8.370 nan 0.000 0.454 81 A N -0.305 122.281 122.820 -0.391 0.000 2.024 81 A HA -0.186 4.138 4.320 0.006 0.000 0.220 81 A C 1.864 179.358 177.584 -0.150 0.000 1.164 81 A CA 2.353 54.237 52.037 -0.254 0.000 0.643 81 A CB -0.982 17.952 19.000 -0.110 0.000 0.806 81 A HN 0.720 nan 8.150 nan 0.000 0.451 82 E N 0.495 120.619 120.200 -0.125 0.000 2.051 82 E HA -0.057 4.296 4.350 0.006 0.000 0.192 82 E C 1.927 178.516 176.600 -0.019 0.000 0.991 82 E CA 1.753 58.124 56.400 -0.048 0.000 0.799 82 E CB -0.505 29.171 29.700 -0.041 0.000 0.748 82 E HN 0.433 nan 8.360 nan 0.000 0.449 83 A N 0.998 123.779 122.820 -0.066 0.000 1.898 83 A HA 0.025 4.349 4.320 0.006 0.000 0.216 83 A C 2.498 180.180 177.584 0.164 0.000 1.181 83 A CA 1.986 54.058 52.037 0.058 0.000 0.620 83 A CB -1.121 17.993 19.000 0.190 0.000 0.819 83 A HN 0.445 nan 8.150 nan 0.000 0.442 84 A N 0.017 122.809 122.820 -0.048 0.000 1.883 84 A HA 0.106 4.429 4.320 0.006 0.000 0.217 84 A C 2.509 180.385 177.584 0.486 0.000 1.186 84 A CA 2.270 54.383 52.037 0.126 0.000 0.624 84 A CB -1.087 17.817 19.000 -0.161 0.000 0.822 84 A HN 1.116 nan 8.150 nan 0.000 0.444 85 A N -0.938 122.064 122.820 0.303 0.000 1.972 85 A HA -0.122 4.202 4.320 0.006 0.000 0.219 85 A C 1.952 179.749 177.584 0.354 0.000 1.169 85 A CA 1.659 53.898 52.037 0.335 0.000 0.635 85 A CB -0.361 18.732 19.000 0.154 0.000 0.810 85 A HN 0.456 nan 8.150 nan 0.000 0.446 86 E N 0.358 120.744 120.200 0.310 0.000 2.106 86 E HA -0.115 4.238 4.350 0.006 0.000 0.192 86 E C 1.719 178.644 176.600 0.541 0.000 0.984 86 E CA 0.674 57.287 56.400 0.356 0.000 0.806 86 E CB -0.383 29.431 29.700 0.190 0.000 0.750 86 E HN 0.640 nan 8.360 nan 0.000 0.458 87 N N -0.032 119.002 118.700 0.558 0.000 2.106 87 N HA -0.108 4.635 4.740 0.006 0.000 0.188 87 N C 1.915 177.458 175.510 0.055 0.000 1.029 87 N CA 0.816 54.117 53.050 0.418 0.000 0.848 87 N CB -0.292 38.524 38.487 0.550 0.000 1.007 87 N HN 0.101 nan 8.380 nan 0.000 0.423 88 F N 1.723 121.813 119.950 0.233 0.000 2.126 88 F HA -0.135 4.396 4.527 0.006 0.000 0.299 88 F C 2.738 178.588 175.800 0.083 0.000 1.096 88 F CA 1.128 59.217 58.000 0.149 0.000 1.255 88 F CB -0.353 38.754 39.000 0.178 0.000 0.997 88 F HN 0.003 nan 8.300 nan 0.000 0.479 89 R N 0.526 121.208 120.500 0.302 0.000 2.083 89 R HA -0.183 4.161 4.340 0.006 0.000 0.237 89 R C 2.383 178.745 176.300 0.103 0.000 1.137 89 R CA 1.394 57.613 56.100 0.198 0.000 0.951 89 R CB -0.578 29.851 30.300 0.215 0.000 0.851 89 R HN 0.271 nan 8.270 nan 0.000 0.434 90 A N 0.250 123.102 122.820 0.054 0.000 1.908 90 A HA -0.136 4.187 4.320 0.006 0.000 0.218 90 A C 2.284 179.765 177.584 -0.171 0.000 1.181 90 A CA 1.808 53.773 52.037 -0.120 0.000 0.627 90 A CB -0.632 18.141 19.000 -0.380 0.000 0.818 90 A HN 0.246 nan 8.150 nan 0.000 0.445 91 V N 0.019 119.743 119.914 -0.317 0.000 2.270 91 V HA -0.235 3.888 4.120 0.006 0.000 0.245 91 V C 2.499 178.578 176.094 -0.026 0.000 1.043 91 V CA 2.002 64.114 62.300 -0.313 0.000 1.014 91 V CB -0.775 30.691 31.823 -0.596 0.000 0.645 91 V HN 0.574 nan 8.190 nan 0.000 0.447 92 L N -0.140 121.103 121.223 0.034 0.000 2.362 92 L HA -0.115 4.228 4.340 0.006 0.000 0.219 92 L C 2.052 178.975 176.870 0.088 0.000 1.134 92 L CA 0.853 55.759 54.840 0.109 0.000 0.807 92 L CB -0.748 41.400 42.059 0.149 0.000 0.927 92 L HN 0.313 nan 8.230 nan 0.000 0.447 93 D N 0.121 120.559 120.400 0.063 0.000 2.311 93 D HA -0.173 4.471 4.640 0.006 0.000 0.212 93 D C 1.223 177.547 176.300 0.039 0.000 0.972 93 D CA 1.091 55.120 54.000 0.047 0.000 0.887 93 D CB -0.191 40.630 40.800 0.035 0.000 0.915 93 D HN 0.195 nan 8.370 nan 0.000 0.497 94 N N -0.029 118.704 118.700 0.054 0.000 2.416 94 N HA 0.057 4.800 4.740 0.006 0.000 0.267 94 N C 1.049 176.576 175.510 0.029 0.000 1.294 94 N CA -0.218 52.843 53.050 0.019 0.000 0.891 94 N CB 0.133 38.622 38.487 0.004 0.000 1.238 94 N HN -0.066 nan 8.380 nan 0.000 0.508 95 R N 0.371 120.924 120.500 0.088 0.000 2.103 95 R HA -0.200 4.144 4.340 0.006 0.000 0.242 95 R C 1.590 177.918 176.300 0.046 0.000 1.142 95 R CA 1.891 58.067 56.100 0.126 0.000 0.960 95 R CB 0.111 30.462 30.300 0.085 0.000 0.858 95 R HN 0.331 nan 8.270 nan 0.000 0.439 96 Q N 0.523 120.322 119.800 -0.002 0.000 2.234 96 Q HA -0.219 4.124 4.340 0.006 0.000 0.206 96 Q C 1.728 177.696 176.000 -0.054 0.000 0.980 96 Q CA 1.660 57.449 55.803 -0.023 0.000 0.869 96 Q CB -0.585 28.142 28.738 -0.019 0.000 0.912 96 Q HN 0.189 nan 8.270 nan 0.000 0.436 97 R N 0.515 120.928 120.500 -0.145 0.000 2.189 97 R HA -0.067 4.276 4.340 0.006 0.000 0.218 97 R C 1.125 177.333 176.300 -0.153 0.000 1.074 97 R CA 1.182 57.168 56.100 -0.190 0.000 0.991 97 R CB -0.314 29.813 30.300 -0.288 0.000 0.883 97 R HN 0.451 nan 8.270 nan 0.000 0.457 98 H N -0.750 118.388 119.070 0.113 0.000 2.517 98 H HA 0.334 4.893 4.556 0.006 0.000 0.282 98 H C 1.321 176.556 175.328 -0.154 0.000 1.023 98 H CA 0.509 56.579 56.048 0.037 0.000 1.169 98 H CB 0.305 30.028 29.762 -0.065 0.000 1.454 98 H HN 0.272 nan 8.280 nan 0.000 0.556 99 A N 2.280 125.117 122.820 0.028 0.000 1.948 99 A HA -0.188 4.136 4.320 0.006 0.000 0.220 99 A C 2.215 179.767 177.584 -0.054 0.000 1.177 99 A CA 1.448 53.468 52.037 -0.029 0.000 0.636 99 A CB -1.115 17.870 19.000 -0.025 0.000 0.815 99 A HN 0.740 nan 8.150 nan 0.000 0.449 100 W N -0.967 120.318 121.300 -0.026 0.000 2.341 100 W HA 0.015 4.678 4.660 0.006 0.000 0.283 100 W C 0.247 176.848 176.519 0.138 0.000 1.215 100 W CA 0.610 57.966 57.345 0.018 0.000 1.211 100 W CB -0.881 28.671 29.460 0.154 0.000 1.131 100 W HN 0.274 nan 8.180 nan 0.000 0.552 101 L N 2.589 123.229 121.223 -0.972 0.000 2.262 101 L HA 0.206 4.549 4.340 0.006 0.000 0.288 101 L C 1.312 177.959 176.870 -0.371 0.000 1.035 101 L CA -0.190 54.084 54.840 -0.944 0.000 0.820 101 L CB 1.343 42.491 42.059 -1.519 0.000 1.204 101 L HN -0.156 nan 8.230 nan 0.000 0.424 102 E N 3.451 123.559 120.200 -0.153 0.000 2.204 102 E HA -0.192 4.161 4.350 0.006 0.000 0.194 102 E C 1.622 177.975 176.600 -0.410 0.000 0.989 102 E CA 1.191 57.476 56.400 -0.192 0.000 0.824 102 E CB -0.113 29.560 29.700 -0.046 0.000 0.756 102 E HN 0.671 nan 8.360 nan 0.000 0.477 103 L N 0.405 121.404 121.223 -0.373 0.000 2.081 103 L HA -0.143 4.200 4.340 0.006 0.000 0.212 103 L C 2.100 178.937 176.870 -0.055 0.000 1.080 103 L CA 2.305 56.978 54.840 -0.279 0.000 0.754 103 L CB -1.066 41.023 42.059 0.050 0.000 0.893 103 L HN 0.183 nan 8.230 nan 0.000 0.433 104 A N -0.979 121.854 122.820 0.021 0.000 2.019 104 A HA -0.231 4.093 4.320 0.006 0.000 0.219 104 A C 2.268 179.865 177.584 0.022 0.000 1.164 104 A CA 1.716 53.812 52.037 0.099 0.000 0.644 104 A CB -0.855 18.155 19.000 0.017 0.000 0.805 104 A HN 0.711 nan 8.150 nan 0.000 0.449 105 N N -1.257 117.403 118.700 -0.067 0.000 2.395 105 N HA -0.094 4.650 4.740 0.006 0.000 0.175 105 N C 1.450 176.908 175.510 -0.087 0.000 1.029 105 N CA 0.452 53.463 53.050 -0.065 0.000 0.897 105 N CB -0.020 38.422 38.487 -0.075 0.000 0.991 105 N HN 0.404 nan 8.380 nan 0.000 0.441 106 Q N 0.569 120.271 119.800 -0.162 0.000 2.187 106 Q HA 0.108 4.452 4.340 0.006 0.000 0.199 106 Q C 0.585 176.522 176.000 -0.104 0.000 0.957 106 Q CA 0.328 56.026 55.803 -0.174 0.000 0.857 106 Q CB 0.291 28.824 28.738 -0.343 0.000 0.929 106 Q HN 0.430 nan 8.270 nan 0.000 0.453 107 I N 1.228 121.758 120.570 -0.065 0.000 2.517 107 I HA -0.092 4.081 4.170 0.006 0.000 0.285 107 I C 1.306 177.413 176.117 -0.017 0.000 1.106 107 I CA -0.159 61.116 61.300 -0.042 0.000 1.402 107 I CB 0.948 38.955 38.000 0.010 0.000 1.399 107 I HN -0.154 nan 8.210 nan 0.000 0.535 108 V N 4.915 124.812 119.914 -0.029 0.000 2.672 108 V HA 0.034 4.158 4.120 0.006 0.000 0.242 108 V C 0.288 176.383 176.094 0.002 0.000 1.059 108 V CA 1.145 63.440 62.300 -0.009 0.000 1.081 108 V CB 0.044 31.859 31.823 -0.013 0.000 0.752 108 V HN 0.839 nan 8.190 nan 0.000 0.472 109 D N -1.839 118.555 120.400 -0.010 0.000 2.753 109 D HA 0.537 5.180 4.640 0.006 0.000 0.224 109 D C -1.533 174.751 176.300 -0.026 0.000 1.213 109 D CA -0.179 53.821 54.000 -0.001 0.000 0.833 109 D CB 2.585 43.387 40.800 0.005 0.000 1.607 109 D HN -0.105 nan 8.370 nan 0.000 0.463 110 V N 2.688 122.594 119.914 -0.014 0.000 2.577 110 V HA 0.634 4.757 4.120 0.006 0.000 0.303 110 V C -0.935 175.165 176.094 0.010 0.000 1.042 110 V CA -0.702 61.566 62.300 -0.054 0.000 0.872 110 V CB 1.586 33.325 31.823 -0.140 0.000 0.998 110 V HN 0.696 nan 8.190 nan 0.000 0.423 111 K N 3.153 123.559 120.400 0.011 0.000 2.523 111 K HA 0.897 5.220 4.320 0.006 0.000 0.257 111 K C -0.862 175.756 176.600 0.031 0.000 0.932 111 K CA -0.578 55.727 56.287 0.031 0.000 0.812 111 K CB 2.203 34.719 32.500 0.027 0.000 1.326 111 K HN 0.764 nan 8.250 nan 0.000 0.433 112 A N 3.571 126.408 122.820 0.029 0.000 2.404 112 A HA 0.342 4.666 4.320 0.006 0.000 0.273 112 A C 0.408 178.001 177.584 0.014 0.000 1.144 112 A CA -0.730 51.317 52.037 0.016 0.000 0.806 112 A CB -0.356 18.643 19.000 -0.001 0.000 1.080 112 A HN 0.836 nan 8.150 nan 0.000 0.509 113 L N 2.155 123.389 121.223 0.018 0.000 2.446 113 L HA 0.072 4.416 4.340 0.006 0.000 0.219 113 L C 1.342 178.215 176.870 0.005 0.000 1.116 113 L CA 1.028 55.876 54.840 0.015 0.000 0.844 113 L CB -0.293 41.780 42.059 0.022 0.000 0.970 113 L HN 0.937 nan 8.230 nan 0.000 0.457 114 S N -2.036 113.663 115.700 -0.001 0.000 3.813 114 S HA 0.151 4.625 4.470 0.006 0.000 0.309 114 S C 0.406 174.990 174.600 -0.026 0.000 1.136 114 S CA -0.589 57.604 58.200 -0.010 0.000 1.190 114 S CB 1.592 64.787 63.200 -0.008 0.000 1.582 114 S HN -0.100 nan 8.310 nan 0.000 0.647 115 K N 0.630 121.010 120.400 -0.034 0.000 2.284 115 K HA 0.186 4.510 4.320 0.006 0.000 0.198 115 K C 1.550 178.102 176.600 -0.080 0.000 1.048 115 K CA 1.420 57.672 56.287 -0.058 0.000 0.987 115 K CB -0.095 32.376 32.500 -0.048 0.000 0.800 115 K HN 0.748 nan 8.250 nan 0.000 0.486 116 T N -2.910 111.615 114.554 -0.048 0.000 3.040 116 T HA 0.255 4.609 4.350 0.006 0.000 0.266 116 T C 0.027 174.732 174.700 0.008 0.000 1.005 116 T CA -0.510 61.567 62.100 -0.038 0.000 0.906 116 T CB 0.291 69.148 68.868 -0.019 0.000 1.082 116 T HN -0.009 nan 8.240 nan 0.000 0.531 117 E N 0.979 121.190 120.200 0.018 0.000 2.158 117 E HA 0.597 4.950 4.350 0.006 0.000 0.271 117 E C -1.737 174.905 176.600 0.070 0.000 0.911 117 E CA -0.819 55.619 56.400 0.062 0.000 0.767 117 E CB 1.947 31.678 29.700 0.051 0.000 1.120 117 E HN 0.200 nan 8.360 nan 0.000 0.405 118 L N 3.374 124.679 121.223 0.137 0.000 2.356 118 L HA 0.318 4.662 4.340 0.006 0.000 0.277 118 L C -1.224 175.769 176.870 0.205 0.000 0.996 118 L CA -0.256 54.663 54.840 0.132 0.000 0.822 118 L CB 1.678 43.807 42.059 0.117 0.000 1.256 118 L HN 0.496 nan 8.230 nan 0.000 0.413 119 Q N 5.564 125.440 119.800 0.126 0.000 2.333 119 Q HA 0.597 4.940 4.340 0.006 0.000 0.265 119 Q C -1.676 174.381 176.000 0.096 0.000 0.989 119 Q CA -0.558 55.330 55.803 0.141 0.000 0.842 119 Q CB 1.404 30.192 28.738 0.084 0.000 1.262 119 Q HN 0.771 nan 8.270 nan 0.000 0.451 120 I N 3.441 124.113 120.570 0.171 0.000 2.433 120 I HA 0.356 4.529 4.170 0.006 0.000 0.292 120 I C -0.090 176.067 176.117 0.067 0.000 1.001 120 I CA -0.840 60.496 61.300 0.060 0.000 1.119 120 I CB 2.028 40.069 38.000 0.069 0.000 1.289 120 I HN 0.637 nan 8.210 nan 0.000 0.438 121 T N 5.097 119.647 114.554 -0.007 0.000 2.829 121 T HA 0.752 5.106 4.350 0.006 0.000 0.280 121 T C -0.680 173.983 174.700 -0.062 0.000 0.999 121 T CA -0.735 61.359 62.100 -0.010 0.000 0.983 121 T CB 1.393 70.263 68.868 0.004 0.000 0.968 121 T HN 0.368 nan 8.240 nan 0.000 0.446 122 L N 3.098 124.279 121.223 -0.069 0.000 2.334 122 L HA 0.522 4.866 4.340 0.006 0.000 0.276 122 L C 1.653 178.496 176.870 -0.044 0.000 1.014 122 L CA -1.226 53.556 54.840 -0.097 0.000 0.815 122 L CB 1.651 43.612 42.059 -0.162 0.000 1.268 122 L HN 0.722 nan 8.230 nan 0.000 0.428 123 K N 0.611 120.986 120.400 -0.042 0.000 2.127 123 K HA -0.147 4.176 4.320 0.006 0.000 0.208 123 K C 0.649 177.249 176.600 -0.000 0.000 1.047 123 K CA 1.735 58.010 56.287 -0.019 0.000 0.927 123 K CB 0.045 32.532 32.500 -0.022 0.000 0.716 123 K HN 0.801 nan 8.250 nan 0.000 0.450 124 S N -2.356 113.352 115.700 0.014 0.000 2.672 124 S HA 0.545 5.018 4.470 0.006 0.000 0.271 124 S C -1.424 173.227 174.600 0.085 0.000 1.171 124 S CA -0.805 57.424 58.200 0.049 0.000 0.817 124 S CB 1.684 64.927 63.200 0.073 0.000 1.150 124 S HN 0.035 nan 8.310 nan 0.000 0.478 125 A N 1.404 124.290 122.820 0.110 0.000 2.807 125 A HA 0.484 4.808 4.320 0.006 0.000 0.307 125 A C -0.762 176.944 177.584 0.203 0.000 1.532 125 A CA -0.281 51.842 52.037 0.143 0.000 1.215 125 A CB -1.233 17.837 19.000 0.116 0.000 1.127 125 A HN 0.825 nan 8.150 nan 0.000 0.543 126 Y N 3.697 124.026 120.300 0.047 0.000 2.486 126 Y HA 0.247 4.801 4.550 0.006 0.000 0.348 126 Y C 1.032 176.989 175.900 0.095 0.000 1.000 126 Y CA -0.728 57.399 58.100 0.044 0.000 1.253 126 Y CB 0.126 38.574 38.460 -0.021 0.000 1.140 126 Y HN 0.740 nan 8.280 nan 0.000 0.526 127 Y N 6.384 126.488 120.300 -0.326 0.000 2.224 127 Y HA 0.067 4.620 4.550 0.006 0.000 0.289 127 Y C -1.188 174.544 175.900 -0.281 0.000 1.146 127 Y CA 0.540 58.511 58.100 -0.216 0.000 1.182 127 Y CB -1.782 36.593 38.460 -0.142 0.000 0.983 127 Y HN 0.423 nan 8.280 nan 0.000 0.524 128 P HA 0.003 nan 4.420 nan 0.000 0.249 128 P C 1.312 178.413 177.300 -0.332 0.000 1.241 128 P CA 0.283 62.823 63.100 -0.934 0.000 0.781 128 P CB -0.673 30.138 31.700 -1.482 0.000 1.088 129 F N 1.316 121.084 119.950 -0.303 0.000 2.048 129 F HA -0.322 4.208 4.527 0.006 0.000 0.296 129 F C 1.761 177.407 175.800 -0.258 0.000 1.109 129 F CA 1.730 59.636 58.000 -0.156 0.000 1.214 129 F CB -0.505 38.287 39.000 -0.346 0.000 0.963 129 F HN -0.204 nan 8.300 nan 0.000 0.491 130 L N -0.472 120.463 121.223 -0.481 0.000 2.109 130 L HA -0.198 4.145 4.340 0.006 0.000 0.207 130 L C 2.425 179.123 176.870 -0.287 0.000 1.086 130 L CA 1.010 55.529 54.840 -0.535 0.000 0.760 130 L CB -0.742 41.123 42.059 -0.323 0.000 0.910 130 L HN 0.198 nan 8.230 nan 0.000 0.437 131 Q N 0.139 119.844 119.800 -0.159 0.000 2.124 131 Q HA -0.185 4.158 4.340 0.006 0.000 0.202 131 Q C 2.068 178.002 176.000 -0.110 0.000 0.977 131 Q CA 1.388 57.140 55.803 -0.085 0.000 0.850 131 Q CB -0.095 28.599 28.738 -0.073 0.000 0.901 131 Q HN 0.475 nan 8.270 nan 0.000 0.429 132 E N -0.577 119.571 120.200 -0.087 0.000 2.158 132 E HA -0.107 4.246 4.350 0.006 0.000 0.191 132 E C 1.432 178.037 176.600 0.008 0.000 0.982 132 E CA 0.349 56.761 56.400 0.021 0.000 0.823 132 E CB 0.032 29.829 29.700 0.162 0.000 0.766 132 E HN 0.179 nan 8.360 nan 0.000 0.468 133 L N 0.737 121.833 121.223 -0.213 0.000 2.191 133 L HA -0.097 4.246 4.340 0.006 0.000 0.212 133 L C 2.234 179.053 176.870 -0.085 0.000 1.103 133 L CA 1.417 56.122 54.840 -0.224 0.000 0.769 133 L CB -1.023 40.711 42.059 -0.542 0.000 0.908 133 L HN 0.044 nan 8.230 nan 0.000 0.438 134 A N -1.332 121.431 122.820 -0.095 0.000 2.167 134 A HA 0.031 4.355 4.320 0.006 0.000 0.214 134 A C 1.304 178.872 177.584 -0.027 0.000 1.151 134 A CA 0.059 52.070 52.037 -0.043 0.000 0.735 134 A CB -0.457 18.537 19.000 -0.010 0.000 0.802 134 A HN 0.278 nan 8.150 nan 0.000 0.467 135 L N -0.785 120.420 121.223 -0.030 0.000 2.473 135 L HA 0.092 4.436 4.340 0.006 0.000 0.268 135 L C -1.302 175.592 176.870 0.039 0.000 1.215 135 L CA -1.504 53.320 54.840 -0.026 0.000 0.823 135 L CB 0.167 42.240 42.059 0.023 0.000 1.099 135 L HN 0.031 nan 8.230 nan 0.000 0.483 136 P HA -0.139 nan 4.420 nan 0.000 0.217 136 P C -0.700 176.611 177.300 0.019 0.000 1.148 136 P CA 1.403 64.546 63.100 0.071 0.000 0.828 136 P CB 0.162 31.919 31.700 0.096 0.000 0.783 137 R N -3.186 117.331 120.500 0.028 0.000 2.664 137 R HA 0.314 4.657 4.340 0.006 0.000 0.266 137 R C -2.939 173.335 176.300 -0.044 0.000 1.046 137 R CA -1.447 54.599 56.100 -0.091 0.000 0.885 137 R CB 0.153 30.355 30.300 -0.164 0.000 1.254 137 R HN -0.231 nan 8.270 nan 0.000 0.465 138 P HA 0.201 nan 4.420 nan 0.000 0.267 138 P C -0.485 176.416 177.300 -0.666 0.000 1.289 138 P CA 0.011 62.767 63.100 -0.572 0.000 0.866 138 P CB 0.297 31.463 31.700 -0.889 0.000 1.309 139 F N 1.844 121.567 119.950 -0.379 0.000 2.669 139 F HA 0.332 4.862 4.527 0.006 0.000 0.353 139 F C 1.244 176.606 175.800 -0.730 0.000 1.192 139 F CA -0.046 57.594 58.000 -0.600 0.000 1.317 139 F CB -0.251 38.508 39.000 -0.403 0.000 1.652 139 F HN -0.240 nan 8.300 nan 0.000 0.608 140 R N -0.264 119.837 120.500 -0.665 0.000 2.869 140 R HA 0.650 4.994 4.340 0.006 0.000 0.263 140 R C -1.562 174.244 176.300 -0.824 0.000 1.066 140 R CA -1.038 54.590 56.100 -0.785 0.000 0.960 140 R CB 1.914 32.093 30.300 -0.200 0.000 1.221 140 R HN 0.023 nan 8.270 nan 0.000 0.474 141 F N 1.120 121.189 119.950 0.199 0.000 2.445 141 F HA 0.483 5.014 4.527 0.006 0.000 0.348 141 F C 0.108 176.232 175.800 0.541 0.000 1.125 141 F CA -0.651 57.578 58.000 0.381 0.000 0.983 141 F CB 1.387 40.684 39.000 0.495 0.000 1.198 141 F HN 0.186 nan 8.300 nan 0.000 0.436 142 I N 2.640 123.481 120.570 0.451 0.000 2.488 142 I HA 0.685 4.858 4.170 0.006 0.000 0.299 142 I C 0.133 176.271 176.117 0.035 0.000 0.984 142 I CA -0.797 60.722 61.300 0.364 0.000 1.250 142 I CB 1.303 39.362 38.000 0.098 0.000 1.389 142 I HN 0.723 nan 8.210 nan 0.000 0.488 143 A N 8.013 130.441 122.820 -0.652 0.000 2.548 143 A HA 0.211 4.534 4.320 0.006 0.000 0.247 143 A C -1.930 175.363 177.584 -0.484 0.000 1.067 143 A CA -0.767 50.545 52.037 -1.208 0.000 0.757 143 A CB -0.448 17.948 19.000 -1.006 0.000 0.996 143 A HN 0.641 nan 8.150 nan 0.000 0.504 144 P HA -0.131 nan 4.420 nan 0.000 0.225 144 P C 1.538 178.476 177.300 -0.604 0.000 1.148 144 P CA 1.533 64.067 63.100 -0.943 0.000 0.779 144 P CB 0.029 31.202 31.700 -0.878 0.000 0.780 145 S N -0.994 114.504 115.700 -0.336 0.000 2.469 145 S HA -0.163 4.311 4.470 0.006 0.000 0.238 145 S C 1.581 176.120 174.600 -0.103 0.000 0.998 145 S CA 0.924 59.012 58.200 -0.187 0.000 0.957 145 S CB -0.851 62.267 63.200 -0.136 0.000 0.764 145 S HN 0.133 nan 8.310 nan 0.000 0.514 146 Q N 0.183 119.951 119.800 -0.054 0.000 2.319 146 Q HA 0.394 4.737 4.340 0.006 0.000 0.202 146 Q C -0.083 176.034 176.000 0.195 0.000 0.896 146 Q CA -0.260 55.573 55.803 0.051 0.000 0.942 146 Q CB -0.241 28.523 28.738 0.043 0.000 1.083 146 Q HN 0.646 nan 8.270 nan 0.000 0.510 147 F N 1.573 121.477 119.950 -0.076 0.000 2.539 147 F HA 0.033 4.563 4.527 0.006 0.000 0.340 147 F C 1.030 176.777 175.800 -0.089 0.000 1.185 147 F CA -0.045 57.917 58.000 -0.064 0.000 1.333 147 F CB 0.636 39.604 39.000 -0.053 0.000 1.152 147 F HN -0.313 nan 8.300 nan 0.000 0.602 148 K N 1.745 122.199 120.400 0.090 0.000 2.293 148 K HA 0.201 4.525 4.320 0.006 0.000 0.267 148 K C -0.561 176.048 176.600 0.014 0.000 1.010 148 K CA -0.572 55.726 56.287 0.019 0.000 0.875 148 K CB 1.021 33.520 32.500 -0.002 0.000 1.106 148 K HN 0.628 nan 8.250 nan 0.000 0.450 149 N N 3.105 121.784 118.700 -0.035 0.000 2.727 149 N HA -0.215 4.529 4.740 0.006 0.000 0.249 149 N C -0.764 174.816 175.510 0.116 0.000 1.048 149 N CA 0.500 53.558 53.050 0.013 0.000 0.714 149 N CB -1.083 37.443 38.487 0.064 0.000 0.959 149 N HN 0.810 nan 8.380 nan 0.000 0.544 150 H N -3.636 115.550 119.070 0.195 0.000 3.080 150 H HA -0.153 4.407 4.556 0.006 0.000 0.254 150 H C -0.091 175.428 175.328 0.319 0.000 1.179 150 H CA 1.529 57.759 56.048 0.304 0.000 1.144 150 H CB -0.966 28.905 29.762 0.183 0.000 1.261 150 H HN 0.521 nan 8.280 nan 0.000 0.333 151 E N -0.543 119.759 120.200 0.170 0.000 2.433 151 E HA 0.417 4.770 4.350 0.006 0.000 0.273 151 E C 1.178 177.564 176.600 -0.356 0.000 0.950 151 E CA 0.217 56.554 56.400 -0.105 0.000 0.796 151 E CB 1.490 31.177 29.700 -0.022 0.000 1.330 151 E HN 0.204 nan 8.360 nan 0.000 0.455 152 T N -3.536 110.785 114.554 -0.390 0.000 2.975 152 T HA 0.042 4.396 4.350 0.006 0.000 0.261 152 T C 1.624 176.236 174.700 -0.146 0.000 0.984 152 T CA 0.158 62.074 62.100 -0.306 0.000 0.911 152 T CB -0.104 68.570 68.868 -0.322 0.000 1.127 152 T HN 0.491 nan 8.240 nan 0.000 0.514 153 M N 1.119 120.659 119.600 -0.099 0.000 2.446 153 M HA 0.158 4.641 4.480 0.006 0.000 0.263 153 M C 0.608 176.880 176.300 -0.045 0.000 1.066 153 M CA 1.366 56.636 55.300 -0.050 0.000 1.087 153 M CB -0.583 31.999 32.600 -0.029 0.000 1.406 153 M HN -0.026 nan 8.290 nan 0.000 0.459 154 N N 1.280 119.950 118.700 -0.049 0.000 2.214 154 N HA 0.368 5.111 4.740 0.006 0.000 0.214 154 N C 0.241 175.725 175.510 -0.043 0.000 1.132 154 N CA 0.846 53.874 53.050 -0.036 0.000 0.856 154 N CB 1.312 39.786 38.487 -0.021 0.000 1.020 154 N HN 0.608 nan 8.380 nan 0.000 0.509 155 G N 1.012 109.775 108.800 -0.062 0.000 2.362 155 G HA2 0.072 4.036 3.960 0.006 0.000 0.656 155 G HA3 0.072 4.036 3.960 0.006 0.000 0.656 155 G C -1.080 173.779 174.900 -0.067 0.000 1.376 155 G CA -0.823 44.241 45.100 -0.060 0.000 0.971 155 G HN 0.163 nan 8.290 nan 0.000 0.636 156 I N -2.413 118.122 120.570 -0.058 0.000 3.206 156 I HA 0.753 4.927 4.170 0.006 0.000 0.313 156 I C 0.846 176.954 176.117 -0.014 0.000 1.103 156 I CA -1.447 59.831 61.300 -0.037 0.000 0.985 156 I CB 1.804 39.774 38.000 -0.050 0.000 1.240 156 I HN 0.603 nan 8.210 nan 0.000 0.464 157 K N 1.601 122.006 120.400 0.007 0.000 2.143 157 K HA 0.443 4.766 4.320 0.006 0.000 0.209 157 K C 0.470 177.069 176.600 -0.001 0.000 1.042 157 K CA 0.336 56.624 56.287 0.001 0.000 1.000 157 K CB -0.282 32.221 32.500 0.005 0.000 1.134 157 K HN 0.749 nan 8.250 nan 0.000 0.456 158 A N 2.447 125.270 122.820 0.006 0.000 2.303 158 A HA 0.316 4.639 4.320 0.006 0.000 0.317 158 A C -2.360 175.245 177.584 0.034 0.000 1.149 158 A CA -1.577 50.463 52.037 0.005 0.000 0.822 158 A CB 0.425 19.424 19.000 -0.000 0.000 1.131 158 A HN 0.209 nan 8.150 nan 0.000 0.493 159 P HA 0.150 nan 4.420 nan 0.000 0.237 159 P C -0.797 176.557 177.300 0.090 0.000 1.788 159 P CA 0.164 63.334 63.100 0.115 0.000 1.061 159 P CB -0.280 31.455 31.700 0.059 0.000 1.967 160 I N 2.053 122.709 120.570 0.144 0.000 2.291 160 I HA 0.319 4.492 4.170 0.006 0.000 0.290 160 I C 1.239 177.525 176.117 0.283 0.000 1.050 160 I CA -0.028 61.346 61.300 0.123 0.000 1.245 160 I CB 0.654 38.688 38.000 0.057 0.000 1.405 160 I HN 0.161 nan 8.210 nan 0.000 0.478 161 G N 3.879 112.790 108.800 0.185 0.000 2.938 161 G HA2 0.463 4.427 3.960 0.006 0.000 0.258 161 G HA3 0.463 4.427 3.960 0.006 0.000 0.258 161 G C 0.636 175.798 174.900 0.437 0.000 1.356 161 G CA 0.032 45.367 45.100 0.392 0.000 1.052 161 G HN 0.496 nan 8.290 nan 0.000 0.550 162 T N -2.739 112.009 114.554 0.323 0.000 3.069 162 T HA 0.354 4.708 4.350 0.006 0.000 0.252 162 T C 1.203 176.072 174.700 0.281 0.000 1.053 162 T CA 0.582 62.793 62.100 0.185 0.000 0.964 162 T CB 0.173 69.007 68.868 -0.057 0.000 1.005 162 T HN 0.724 nan 8.240 nan 0.000 0.532 163 G N 2.460 111.356 108.800 0.159 0.000 2.621 163 G HA2 0.438 4.402 3.960 0.006 0.000 0.271 163 G HA3 0.438 4.402 3.960 0.006 0.000 0.271 163 G C -1.306 173.358 174.900 -0.393 0.000 1.236 163 G CA -1.317 43.781 45.100 -0.004 0.000 0.958 163 G HN 0.083 nan 8.290 nan 0.000 0.512 164 P HA 0.017 nan 4.420 nan 0.000 0.233 164 P C -0.533 176.143 177.300 -1.041 0.000 1.167 164 P CA 0.708 62.971 63.100 -1.395 0.000 0.770 164 P CB 0.240 30.987 31.700 -1.589 0.000 0.837 165 W N 0.086 121.283 121.300 -0.171 0.000 2.781 165 W HA 0.580 5.243 4.660 0.006 0.000 0.345 165 W C -0.110 176.447 176.519 0.063 0.000 1.085 165 W CA -0.842 56.498 57.345 -0.009 0.000 1.198 165 W CB 1.292 30.765 29.460 0.021 0.000 1.423 165 W HN -0.364 nan 8.180 nan 0.000 0.532 166 I N 3.169 123.970 120.570 0.386 0.000 2.498 166 I HA 0.222 4.395 4.170 0.006 0.000 0.290 166 I C -0.845 175.321 176.117 0.082 0.000 1.032 166 I CA -1.238 60.176 61.300 0.189 0.000 1.073 166 I CB 1.558 39.617 38.000 0.098 0.000 1.251 166 I HN 0.117 nan 8.210 nan 0.000 0.426 167 L N 6.344 127.467 121.223 -0.167 0.000 2.385 167 L HA 0.167 4.510 4.340 0.006 0.000 0.281 167 L C 0.992 177.681 176.870 -0.302 0.000 1.106 167 L CA 0.744 55.226 54.840 -0.597 0.000 0.856 167 L CB 0.810 42.511 42.059 -0.598 0.000 1.186 167 L HN 0.751 nan 8.230 nan 0.000 0.453 168 Q N 3.440 123.082 119.800 -0.263 0.000 2.259 168 Q HA 0.153 4.496 4.340 0.006 0.000 0.201 168 Q C -0.062 175.882 176.000 -0.094 0.000 0.938 168 Q CA 0.542 56.276 55.803 -0.115 0.000 0.872 168 Q CB 0.454 29.167 28.738 -0.041 0.000 0.971 168 Q HN 0.772 nan 8.270 nan 0.000 0.494 169 E N -0.139 119.996 120.200 -0.109 0.000 2.352 169 E HA 0.368 4.722 4.350 0.006 0.000 0.280 169 E C -1.762 174.812 176.600 -0.043 0.000 0.930 169 E CA -0.524 55.862 56.400 -0.024 0.000 0.765 169 E CB 2.187 31.944 29.700 0.095 0.000 1.219 169 E HN 0.071 nan 8.360 nan 0.000 0.434 170 S N 2.579 118.232 115.700 -0.079 0.000 2.557 170 S HA 0.482 4.956 4.470 0.006 0.000 0.291 170 S C -1.226 173.232 174.600 -0.237 0.000 1.116 170 S CA -0.783 57.332 58.200 -0.143 0.000 0.992 170 S CB 1.623 64.739 63.200 -0.139 0.000 1.028 170 S HN 0.431 nan 8.310 nan 0.000 0.484 171 K N 2.895 123.025 120.400 -0.450 0.000 2.502 171 K HA 0.408 4.731 4.320 0.006 0.000 0.254 171 K C -0.778 175.622 176.600 -0.333 0.000 0.947 171 K CA -0.586 55.410 56.287 -0.485 0.000 0.834 171 K CB 0.763 32.722 32.500 -0.902 0.000 1.112 171 K HN 0.647 nan 8.250 nan 0.000 0.427 172 L N 5.014 126.123 121.223 -0.189 0.000 2.640 172 L HA -0.068 4.276 4.340 0.006 0.000 0.280 172 L C -0.205 176.608 176.870 -0.096 0.000 1.229 172 L CA 1.004 55.776 54.840 -0.115 0.000 0.919 172 L CB 0.008 42.019 42.059 -0.081 0.000 1.168 172 L HN 0.995 nan 8.230 nan 0.000 0.496 173 N N 2.568 121.236 118.700 -0.054 0.000 2.778 173 N HA -0.217 4.527 4.740 0.006 0.000 0.249 173 N C 0.518 176.023 175.510 -0.009 0.000 1.069 173 N CA 1.222 54.261 53.050 -0.017 0.000 0.831 173 N CB -0.484 37.994 38.487 -0.014 0.000 1.142 173 N HN 0.683 nan 8.380 nan 0.000 0.573 174 Q N -1.041 118.722 119.800 -0.062 0.000 2.618 174 Q HA 0.208 4.552 4.340 0.006 0.000 0.209 174 Q C 0.262 176.330 176.000 0.113 0.000 0.797 174 Q CA 0.881 56.668 55.803 -0.027 0.000 0.888 174 Q CB 0.665 29.276 28.738 -0.211 0.000 1.244 174 Q HN 0.538 nan 8.270 nan 0.000 0.626 175 Y N -1.606 118.742 120.300 0.080 0.000 2.702 175 Y HA 0.607 5.161 4.550 0.006 0.000 0.336 175 Y C -1.895 174.066 175.900 0.101 0.000 1.203 175 Y CA -1.409 56.760 58.100 0.115 0.000 1.072 175 Y CB 0.811 39.328 38.460 0.095 0.000 1.327 175 Y HN -0.195 nan 8.280 nan 0.000 0.456 176 D N 1.237 121.869 120.400 0.387 0.000 2.780 176 D HA 0.577 5.220 4.640 0.006 0.000 0.242 176 D C -1.334 175.186 176.300 0.366 0.000 1.135 176 D CA -0.485 53.669 54.000 0.257 0.000 0.859 176 D CB 3.279 44.166 40.800 0.145 0.000 1.530 176 D HN 0.460 nan 8.370 nan 0.000 0.493 177 V N 2.524 122.533 119.914 0.159 0.000 2.448 177 V HA 0.453 4.577 4.120 0.006 0.000 0.295 177 V C -0.637 175.419 176.094 -0.063 0.000 1.025 177 V CA -0.643 61.737 62.300 0.132 0.000 0.859 177 V CB 1.021 32.890 31.823 0.077 0.000 0.988 177 V HN 0.350 nan 8.190 nan 0.000 0.431 178 F N 3.615 123.605 119.950 0.066 0.000 2.492 178 F HA 0.781 5.311 4.527 0.006 0.000 0.327 178 F C 0.200 176.064 175.800 0.108 0.000 1.079 178 F CA -0.866 57.175 58.000 0.068 0.000 0.967 178 F CB 2.103 41.110 39.000 0.011 0.000 1.169 178 F HN 0.397 nan 8.300 nan 0.000 0.472 179 V N -0.103 120.015 119.914 0.341 0.000 2.815 179 V HA 0.632 4.756 4.120 0.006 0.000 0.314 179 V C -0.208 176.127 176.094 0.403 0.000 1.064 179 V CA -1.382 61.109 62.300 0.318 0.000 0.952 179 V CB 1.676 33.592 31.823 0.155 0.000 1.020 179 V HN 0.833 nan 8.190 nan 0.000 0.439 180 R N 2.696 123.369 120.500 0.288 0.000 2.585 180 R HA 0.080 4.423 4.340 0.006 0.000 0.275 180 R C 0.104 176.367 176.300 -0.063 0.000 1.018 180 R CA 0.017 56.080 56.100 -0.063 0.000 1.072 180 R CB 0.237 30.470 30.300 -0.112 0.000 0.953 180 R HN 0.967 nan 8.270 nan 0.000 0.419 181 N N 3.285 121.881 118.700 -0.173 0.000 2.401 181 N HA -0.034 4.709 4.740 0.006 0.000 0.255 181 N C -0.069 175.411 175.510 -0.050 0.000 1.110 181 N CA 0.019 53.027 53.050 -0.071 0.000 0.949 181 N CB 1.061 39.501 38.487 -0.078 0.000 1.110 181 N HN 0.570 nan 8.380 nan 0.000 0.490 182 E N 2.184 122.379 120.200 -0.008 0.000 2.478 182 E HA -0.026 4.327 4.350 0.006 0.000 0.198 182 E C -0.195 176.416 176.600 0.018 0.000 1.046 182 E CA 0.535 56.934 56.400 -0.002 0.000 0.870 182 E CB 0.121 29.824 29.700 0.006 0.000 0.818 182 E HN 0.568 nan 8.360 nan 0.000 0.527 183 N N 0.353 119.078 118.700 0.042 0.000 2.338 183 N HA -0.026 4.717 4.740 0.006 0.000 0.251 183 N C -0.407 175.157 175.510 0.089 0.000 1.199 183 N CA -0.227 52.856 53.050 0.055 0.000 0.879 183 N CB 0.180 38.702 38.487 0.060 0.000 1.159 183 N HN 0.094 nan 8.380 nan 0.000 0.514 184 Y N 2.165 122.412 120.300 -0.087 0.000 2.511 184 Y HA -0.075 4.479 4.550 0.006 0.000 0.332 184 Y C 1.674 177.499 175.900 -0.125 0.000 1.177 184 Y CA -0.718 57.293 58.100 -0.148 0.000 1.422 184 Y CB 0.397 38.683 38.460 -0.290 0.000 1.271 184 Y HN 0.239 nan 8.280 nan 0.000 0.550 185 W N 4.937 125.815 121.300 -0.704 0.000 2.421 185 W HA 0.105 4.769 4.660 0.006 0.000 0.270 185 W C 0.190 176.274 176.519 -0.725 0.000 1.233 185 W CA 0.705 57.675 57.345 -0.625 0.000 1.226 185 W CB -0.968 28.170 29.460 -0.537 0.000 1.121 185 W HN 0.645 nan 8.180 nan 0.000 0.579 186 G N 0.731 108.370 108.800 -1.935 0.000 3.039 186 G HA2 0.180 4.143 3.960 0.006 0.000 0.159 186 G HA3 0.180 4.143 3.960 0.006 0.000 0.159 186 G C -0.794 173.756 174.900 -0.583 0.000 1.284 186 G CA -0.829 43.470 45.100 -1.336 0.000 0.996 186 G HN -0.017 nan 8.290 nan 0.000 0.592 187 E N 0.710 120.736 120.200 -0.290 0.000 2.376 187 E HA 0.077 4.430 4.350 0.006 0.000 0.266 187 E C -0.193 176.404 176.600 -0.005 0.000 1.009 187 E CA 0.131 56.475 56.400 -0.094 0.000 0.902 187 E CB 0.772 30.442 29.700 -0.049 0.000 0.972 187 E HN 0.179 nan 8.360 nan 0.000 0.439 188 K N 4.910 125.290 120.400 -0.034 0.000 2.416 188 K HA 0.108 4.431 4.320 0.006 0.000 0.283 188 K C -2.240 174.298 176.600 -0.105 0.000 1.037 188 K CA -1.514 54.735 56.287 -0.064 0.000 0.995 188 K CB 0.403 32.870 32.500 -0.055 0.000 0.938 188 K HN 0.200 nan 8.250 nan 0.000 0.475 189 P HA -0.099 nan 4.420 nan 0.000 0.266 189 P C -0.207 177.066 177.300 -0.045 0.000 1.193 189 P CA 0.136 63.142 63.100 -0.156 0.000 0.770 189 P CB 0.835 32.305 31.700 -0.383 0.000 0.836 190 A N 4.124 126.960 122.820 0.027 0.000 1.933 190 A HA -0.065 4.259 4.320 0.006 0.000 0.218 190 A C 1.133 178.765 177.584 0.080 0.000 1.175 190 A CA 1.124 53.187 52.037 0.044 0.000 0.628 190 A CB -0.577 18.453 19.000 0.050 0.000 0.814 190 A HN 0.481 nan 8.150 nan 0.000 0.444 191 I N -0.046 120.623 120.570 0.164 0.000 2.428 191 I HA 0.135 4.308 4.170 0.006 0.000 0.289 191 I C 1.181 177.459 176.117 0.269 0.000 1.019 191 I CA 0.220 61.651 61.300 0.218 0.000 1.351 191 I CB 1.415 39.587 38.000 0.286 0.000 1.412 191 I HN 0.338 nan 8.210 nan 0.000 0.513 192 K N 5.054 125.567 120.400 0.189 0.000 2.335 192 K HA 0.108 4.431 4.320 0.006 0.000 0.195 192 K C 0.462 177.202 176.600 0.233 0.000 1.058 192 K CA 0.500 56.888 56.287 0.168 0.000 0.988 192 K CB 0.731 33.282 32.500 0.085 0.000 0.880 192 K HN 0.556 nan 8.250 nan 0.000 0.513 193 K N 0.985 121.492 120.400 0.178 0.000 2.501 193 K HA 0.354 4.678 4.320 0.006 0.000 0.252 193 K C -1.690 174.899 176.600 -0.017 0.000 0.934 193 K CA -0.625 55.731 56.287 0.115 0.000 0.797 193 K CB 1.498 34.032 32.500 0.057 0.000 1.270 193 K HN -0.014 nan 8.250 nan 0.000 0.431 194 I N 2.738 123.251 120.570 -0.096 0.000 2.478 194 I HA 0.235 4.408 4.170 0.006 0.000 0.287 194 I C -0.749 175.254 176.117 -0.189 0.000 1.042 194 I CA -0.765 60.332 61.300 -0.339 0.000 1.067 194 I CB 2.414 39.916 38.000 -0.830 0.000 1.233 194 I HN 0.518 nan 8.210 nan 0.000 0.431 195 T N 5.816 120.225 114.554 -0.242 0.000 2.794 195 T HA 0.541 4.895 4.350 0.006 0.000 0.280 195 T C -0.644 173.957 174.700 -0.165 0.000 0.987 195 T CA -0.270 61.791 62.100 -0.065 0.000 0.993 195 T CB 0.579 69.401 68.868 -0.078 0.000 0.939 195 T HN 0.105 nan 8.240 nan 0.000 0.449 196 F N 3.318 123.333 119.950 0.110 0.000 2.361 196 F HA 0.398 4.929 4.527 0.006 0.000 0.364 196 F C 0.767 176.688 175.800 0.202 0.000 1.120 196 F CA -1.165 56.926 58.000 0.152 0.000 1.102 196 F CB 0.744 39.877 39.000 0.221 0.000 1.183 196 F HN 0.338 nan 8.300 nan 0.000 0.476 197 N N 2.189 121.064 118.700 0.292 0.000 2.488 197 N HA 0.225 4.969 4.740 0.006 0.000 0.274 197 N C -0.627 175.048 175.510 0.276 0.000 1.111 197 N CA -0.323 52.885 53.050 0.262 0.000 0.974 197 N CB 1.707 40.293 38.487 0.166 0.000 1.089 197 N HN 0.214 nan 8.380 nan 0.000 0.465 198 V N 4.206 124.266 119.914 0.243 0.000 2.427 198 V HA 0.245 4.369 4.120 0.006 0.000 0.268 198 V C 0.478 176.650 176.094 0.130 0.000 1.046 198 V CA -0.040 62.377 62.300 0.195 0.000 0.970 198 V CB -0.399 31.511 31.823 0.145 0.000 1.001 198 V HN 0.473 nan 8.190 nan 0.000 0.476 199 I N 7.702 128.335 120.570 0.105 0.000 2.595 199 I HA 0.280 4.454 4.170 0.006 0.000 0.276 199 I C -1.753 174.368 176.117 0.007 0.000 1.109 199 I CA -1.364 59.971 61.300 0.058 0.000 1.084 199 I CB 2.340 40.381 38.000 0.069 0.000 1.206 199 I HN 0.397 nan 8.210 nan 0.000 0.486 200 P HA -0.077 nan 4.420 nan 0.000 0.225 200 P C 0.225 177.489 177.300 -0.060 0.000 1.156 200 P CA 0.969 64.040 63.100 -0.049 0.000 0.787 200 P CB 0.376 32.056 31.700 -0.035 0.000 0.802 201 D N 0.744 121.123 120.400 -0.036 0.000 2.249 201 D HA 0.090 4.734 4.640 0.006 0.000 0.246 201 D C -1.420 174.854 176.300 -0.044 0.000 1.114 201 D CA -2.355 51.622 54.000 -0.038 0.000 0.854 201 D CB 1.827 42.616 40.800 -0.019 0.000 1.132 201 D HN -0.038 nan 8.370 nan 0.000 0.461 202 P HA -0.141 nan 4.420 nan 0.000 0.218 202 P C 1.275 178.546 177.300 -0.048 0.000 1.149 202 P CA 1.329 64.386 63.100 -0.071 0.000 0.817 202 P CB -0.027 31.615 31.700 -0.097 0.000 0.785 203 T N -3.379 111.150 114.554 -0.041 0.000 2.857 203 T HA -0.081 4.272 4.350 0.006 0.000 0.266 203 T C 1.823 176.524 174.700 0.003 0.000 1.048 203 T CA 1.829 63.911 62.100 -0.031 0.000 1.139 203 T CB -1.789 67.061 68.868 -0.030 0.000 0.874 203 T HN 0.022 nan 8.240 nan 0.000 0.455 204 T N 1.629 116.187 114.554 0.007 0.000 2.867 204 T HA 0.021 4.375 4.350 0.006 0.000 0.268 204 T C 2.159 176.890 174.700 0.051 0.000 1.057 204 T CA 0.882 62.999 62.100 0.028 0.000 1.136 204 T CB -0.218 68.663 68.868 0.022 0.000 0.874 204 T HN 0.424 nan 8.240 nan 0.000 0.466 205 R N 1.036 121.560 120.500 0.040 0.000 2.081 205 R HA 0.020 4.363 4.340 0.006 0.000 0.235 205 R C 2.854 179.233 176.300 0.132 0.000 1.131 205 R CA 1.301 57.443 56.100 0.070 0.000 0.960 205 R CB -0.496 29.821 30.300 0.028 0.000 0.856 205 R HN 0.375 nan 8.270 nan 0.000 0.436 206 A N 0.742 123.634 122.820 0.118 0.000 1.902 206 A HA -0.119 4.204 4.320 0.006 0.000 0.217 206 A C 2.369 180.127 177.584 0.291 0.000 1.181 206 A CA 1.421 53.600 52.037 0.238 0.000 0.623 206 A CB -0.526 18.527 19.000 0.088 0.000 0.818 206 A HN 0.116 nan 8.150 nan 0.000 0.443 207 V N -0.125 119.883 119.914 0.158 0.000 2.343 207 V HA -0.249 3.874 4.120 0.006 0.000 0.247 207 V C 3.050 179.205 176.094 0.102 0.000 1.051 207 V CA 1.913 64.284 62.300 0.119 0.000 1.036 207 V CB -1.263 30.601 31.823 0.069 0.000 0.654 207 V HN 0.615 nan 8.190 nan 0.000 0.451 208 A N -0.577 122.309 122.820 0.110 0.000 1.978 208 A HA -0.249 4.075 4.320 0.006 0.000 0.220 208 A C 2.105 179.749 177.584 0.100 0.000 1.170 208 A CA 2.087 54.178 52.037 0.091 0.000 0.636 208 A CB -0.668 18.390 19.000 0.098 0.000 0.810 208 A HN 0.570 nan 8.150 nan 0.000 0.448 209 F N 0.376 120.324 119.950 -0.002 0.000 2.234 209 F HA -0.006 4.523 4.527 0.003 0.000 0.296 209 F C 2.074 177.770 175.800 -0.173 0.000 1.089 209 F CA 1.784 59.745 58.000 -0.066 0.000 1.343 209 F CB -0.095 38.878 39.000 -0.045 0.000 1.040 209 F HN 0.375 nan 8.300 nan 0.000 0.498 210 E N -0.499 119.579 120.200 -0.205 0.000 2.216 210 E HA -0.149 4.204 4.350 0.006 0.000 0.192 210 E C 1.895 178.372 176.600 -0.203 0.000 0.988 210 E CA 1.357 57.527 56.400 -0.384 0.000 0.834 210 E CB -0.118 29.520 29.700 -0.103 0.000 0.772 210 E HN 0.484 nan 8.360 nan 0.000 0.479 211 T N -3.239 111.250 114.554 -0.108 0.000 3.118 211 T HA 0.152 4.506 4.350 0.006 0.000 0.260 211 T C 1.500 176.144 174.700 -0.094 0.000 1.139 211 T CA 0.629 62.689 62.100 -0.067 0.000 1.085 211 T CB 0.240 69.094 68.868 -0.024 0.000 0.934 211 T HN 0.295 nan 8.240 nan 0.000 0.518 212 G N 1.260 109.961 108.800 -0.166 0.000 2.159 212 G HA2 -0.317 3.646 3.960 0.006 0.000 0.256 212 G HA3 -0.317 3.646 3.960 0.006 0.000 0.256 212 G C 0.526 175.379 174.900 -0.079 0.000 0.977 212 G CA 0.499 45.511 45.100 -0.147 0.000 0.652 212 G HN 0.556 nan 8.290 nan 0.000 0.531 213 D N 0.322 120.694 120.400 -0.047 0.000 2.144 213 D HA 0.017 4.660 4.640 0.006 0.000 0.199 213 D C 1.650 177.948 176.300 -0.003 0.000 0.984 213 D CA 1.552 55.543 54.000 -0.016 0.000 0.834 213 D CB -0.003 40.801 40.800 0.007 0.000 0.955 213 D HN 0.917 nan 8.370 nan 0.000 0.465 214 I N -3.634 116.948 120.570 0.020 0.000 3.067 214 I HA 0.414 4.588 4.170 0.006 0.000 0.312 214 I C -0.065 176.090 176.117 0.064 0.000 1.073 214 I CA -0.801 60.528 61.300 0.049 0.000 1.016 214 I CB 2.093 40.154 38.000 0.101 0.000 1.227 214 I HN -0.399 nan 8.210 nan 0.000 0.456 215 D N 1.397 121.847 120.400 0.083 0.000 2.423 215 D HA 0.288 4.931 4.640 0.006 0.000 0.212 215 D C -0.236 176.208 176.300 0.241 0.000 1.060 215 D CA 0.760 54.819 54.000 0.099 0.000 0.872 215 D CB 1.443 42.268 40.800 0.042 0.000 1.012 215 D HN 0.344 nan 8.370 nan 0.000 0.503 216 L N 0.670 122.038 121.223 0.242 0.000 2.513 216 L HA 0.417 4.761 4.340 0.006 0.000 0.261 216 L C -2.161 174.800 176.870 0.152 0.000 0.945 216 L CA -0.536 54.432 54.840 0.214 0.000 0.848 216 L CB 2.075 44.232 42.059 0.162 0.000 1.334 216 L HN -0.244 nan 8.230 nan 0.000 0.407 217 L N 4.882 126.139 121.223 0.057 0.000 2.386 217 L HA 0.580 4.924 4.340 0.006 0.000 0.271 217 L C -1.653 175.289 176.870 0.120 0.000 0.993 217 L CA -0.675 54.197 54.840 0.052 0.000 0.819 217 L CB 2.098 44.096 42.059 -0.101 0.000 1.294 217 L HN 0.734 nan 8.230 nan 0.000 0.414 218 Y N 2.448 122.772 120.300 0.039 0.000 2.362 218 Y HA 0.711 5.265 4.550 0.007 0.000 0.326 218 Y C -0.284 175.663 175.900 0.077 0.000 1.083 218 Y CA -0.356 57.762 58.100 0.030 0.000 1.073 218 Y CB 1.976 40.422 38.460 -0.023 0.000 1.211 218 Y HN 0.642 nan 8.280 nan 0.000 0.433 219 G N 3.950 112.746 108.800 -0.008 0.000 2.428 219 G HA2 0.194 4.158 3.960 0.006 0.000 0.304 219 G HA3 0.194 4.158 3.960 0.006 0.000 0.304 219 G C -1.646 173.188 174.900 -0.109 0.000 1.303 219 G CA -0.835 44.327 45.100 0.103 0.000 0.825 219 G HN 0.818 nan 8.290 nan 0.000 0.484 220 N N -0.651 118.004 118.700 -0.074 0.000 2.452 220 N HA 0.187 4.931 4.740 0.006 0.000 0.296 220 N C 1.444 176.837 175.510 -0.194 0.000 1.304 220 N CA 0.439 53.412 53.050 -0.129 0.000 0.956 220 N CB 0.053 38.501 38.487 -0.065 0.000 1.106 220 N HN 0.607 nan 8.380 nan 0.000 0.555 221 E N -1.460 118.629 120.200 -0.186 0.000 2.331 221 E HA -0.119 4.234 4.350 0.006 0.000 0.199 221 E C 1.149 177.624 176.600 -0.209 0.000 1.008 221 E CA 1.601 57.874 56.400 -0.212 0.000 0.843 221 E CB -1.045 28.549 29.700 -0.176 0.000 0.761 221 E HN 0.758 nan 8.360 nan 0.000 0.507 222 G N 0.842 109.529 108.800 -0.188 0.000 3.042 222 G HA2 0.065 4.029 3.960 0.006 0.000 0.212 222 G HA3 0.065 4.029 3.960 0.006 0.000 0.212 222 G C 1.326 176.112 174.900 -0.189 0.000 1.166 222 G CA 0.213 45.204 45.100 -0.182 0.000 0.767 222 G HN 0.245 nan 8.290 nan 0.000 0.546 223 L N 0.434 121.536 121.223 -0.202 0.000 2.013 223 L HA 0.209 4.553 4.340 0.006 0.000 0.212 223 L C 0.883 177.661 176.870 -0.154 0.000 1.073 223 L CA 1.797 56.526 54.840 -0.184 0.000 0.753 223 L CB -0.131 41.813 42.059 -0.191 0.000 0.890 223 L HN 0.337 nan 8.230 nan 0.000 0.432 224 L N -6.006 115.119 121.223 -0.164 0.000 2.671 224 L HA 0.614 4.957 4.340 0.006 0.000 0.259 224 L C -2.804 173.974 176.870 -0.154 0.000 1.021 224 L CA -1.845 52.916 54.840 -0.131 0.000 0.871 224 L CB 1.054 43.060 42.059 -0.089 0.000 1.472 224 L HN -0.357 nan 8.230 nan 0.000 0.410 225 P HA 0.268 nan 4.420 nan 0.000 0.268 225 P C 0.449 177.646 177.300 -0.172 0.000 1.205 225 P CA -0.164 62.843 63.100 -0.155 0.000 0.771 225 P CB 0.813 32.419 31.700 -0.157 0.000 0.858 226 L N 1.593 122.731 121.223 -0.141 0.000 2.313 226 L HA -0.089 4.255 4.340 0.006 0.000 0.214 226 L C 1.771 178.509 176.870 -0.221 0.000 1.119 226 L CA 1.065 55.846 54.840 -0.098 0.000 0.809 226 L CB -0.585 41.457 42.059 -0.029 0.000 0.933 226 L HN 0.421 nan 8.230 nan 0.000 0.449 227 D N -1.388 118.758 120.400 -0.423 0.000 2.149 227 D HA -0.152 4.492 4.640 0.006 0.000 0.201 227 D C 1.850 177.780 176.300 -0.617 0.000 0.972 227 D CA 1.444 54.885 54.000 -0.932 0.000 0.835 227 D CB -0.699 39.673 40.800 -0.713 0.000 0.966 227 D HN 0.096 nan 8.370 nan 0.000 0.476 228 T N 0.258 114.535 114.554 -0.461 0.000 2.708 228 T HA -0.119 4.235 4.350 0.006 0.000 0.266 228 T C 1.512 175.753 174.700 -0.764 0.000 1.037 228 T CA 1.073 62.803 62.100 -0.615 0.000 1.146 228 T CB -0.695 67.798 68.868 -0.625 0.000 0.865 228 T HN 0.153 nan 8.240 nan 0.000 0.435 229 F N 2.382 121.967 119.950 -0.609 0.000 2.091 229 F HA -0.132 4.401 4.527 0.011 0.000 0.299 229 F C 2.468 178.142 175.800 -0.209 0.000 1.103 229 F CA 1.170 58.952 58.000 -0.364 0.000 1.228 229 F CB -0.730 38.132 39.000 -0.230 0.000 0.984 229 F HN 0.151 nan 8.300 nan 0.000 0.477 230 A N 0.391 123.082 122.820 -0.214 0.000 1.902 230 A HA -0.225 4.099 4.320 0.006 0.000 0.217 230 A C 2.364 179.840 177.584 -0.180 0.000 1.181 230 A CA 1.792 53.717 52.037 -0.186 0.000 0.623 230 A CB -0.909 18.019 19.000 -0.120 0.000 0.818 230 A HN 0.504 nan 8.150 nan 0.000 0.443 231 R N -1.559 118.809 120.500 -0.220 0.000 2.081 231 R HA -0.144 4.199 4.340 0.006 0.000 0.235 231 R C 1.769 178.135 176.300 0.110 0.000 1.131 231 R CA 1.852 57.908 56.100 -0.073 0.000 0.960 231 R CB -0.440 29.795 30.300 -0.108 0.000 0.856 231 R HN 0.390 nan 8.270 nan 0.000 0.436 232 F N 1.254 121.153 119.950 -0.085 0.000 2.126 232 F HA -0.184 4.345 4.527 0.002 0.000 0.299 232 F C 2.744 178.531 175.800 -0.021 0.000 1.096 232 F CA 1.540 59.555 58.000 0.024 0.000 1.255 232 F CB -1.240 37.692 39.000 -0.112 0.000 0.997 232 F HN 0.214 nan 8.300 nan 0.000 0.479 233 S N -0.421 115.235 115.700 -0.074 0.000 2.469 233 S HA -0.197 4.277 4.470 0.006 0.000 0.238 233 S C 1.456 176.039 174.600 -0.028 0.000 0.998 233 S CA 0.959 59.062 58.200 -0.161 0.000 0.957 233 S CB -0.650 62.347 63.200 -0.338 0.000 0.764 233 S HN 0.587 nan 8.310 nan 0.000 0.514 234 Q N 0.780 120.595 119.800 0.025 0.000 2.360 234 Q HA 0.295 4.639 4.340 0.006 0.000 0.202 234 Q C -0.206 175.818 176.000 0.041 0.000 0.915 234 Q CA -0.156 55.667 55.803 0.033 0.000 0.943 234 Q CB 0.123 28.881 28.738 0.033 0.000 1.064 234 Q HN 0.436 nan 8.270 nan 0.000 0.511 235 N N 0.804 119.543 118.700 0.065 0.000 2.442 235 N HA 0.160 4.904 4.740 0.006 0.000 0.274 235 N C -2.275 173.164 175.510 -0.120 0.000 1.002 235 N CA -2.144 50.890 53.050 -0.027 0.000 0.910 235 N CB 1.670 40.156 38.487 -0.002 0.000 1.244 235 N HN -0.201 nan 8.380 nan 0.000 0.492 236 P HA -0.017 nan 4.420 nan 0.000 0.228 236 P C 0.843 178.021 177.300 -0.203 0.000 1.151 236 P CA 0.501 63.536 63.100 -0.109 0.000 0.770 236 P CB 0.203 31.854 31.700 -0.081 0.000 0.786 237 A N -1.776 120.789 122.820 -0.426 0.000 2.070 237 A HA -0.106 4.218 4.320 0.006 0.000 0.220 237 A C 0.575 177.807 177.584 -0.586 0.000 1.159 237 A CA 1.176 52.846 52.037 -0.612 0.000 0.656 237 A CB -0.897 17.525 19.000 -0.964 0.000 0.800 237 A HN 0.141 nan 8.150 nan 0.000 0.453 238 Y N -2.641 117.622 120.300 -0.062 0.000 2.659 238 Y HA 0.652 5.206 4.550 0.006 0.000 0.333 238 Y C 0.025 175.989 175.900 0.106 0.000 1.064 238 Y CA -2.035 56.049 58.100 -0.027 0.000 1.141 238 Y CB 0.612 39.010 38.460 -0.103 0.000 1.316 238 Y HN 0.247 nan 8.280 nan 0.000 0.509 239 H N -0.085 119.130 119.070 0.242 0.000 2.600 239 H HA 0.690 5.249 4.556 0.005 0.000 0.357 239 H C -1.056 174.358 175.328 0.144 0.000 1.106 239 H CA -0.628 55.506 56.048 0.143 0.000 1.193 239 H CB 1.499 31.329 29.762 0.113 0.000 1.594 239 H HN 0.741 nan 8.280 nan 0.000 0.526 240 T N 2.068 116.353 114.554 -0.448 0.000 2.906 240 T HA 0.656 5.010 4.350 0.006 0.000 0.295 240 T C -0.709 173.763 174.700 -0.379 0.000 1.075 240 T CA -1.039 60.862 62.100 -0.333 0.000 1.005 240 T CB 2.291 70.901 68.868 -0.429 0.000 1.136 240 T HN 0.659 nan 8.240 nan 0.000 0.498 241 Q N 0.071 119.866 119.800 -0.009 0.000 2.456 241 Q HA 0.735 5.079 4.340 0.006 0.000 0.284 241 Q C -2.009 174.148 176.000 0.262 0.000 1.061 241 Q CA -1.092 54.767 55.803 0.094 0.000 0.799 241 Q CB 2.887 31.696 28.738 0.118 0.000 1.445 241 Q HN 0.606 nan 8.270 nan 0.000 0.411 242 L N 1.054 122.398 121.223 0.202 0.000 2.438 242 L HA 0.513 4.856 4.340 0.006 0.000 0.270 242 L C -0.637 176.240 176.870 0.012 0.000 0.972 242 L CA -0.115 54.771 54.840 0.077 0.000 0.831 242 L CB 2.184 44.313 42.059 0.117 0.000 1.273 242 L HN 0.828 nan 8.230 nan 0.000 0.405 243 S N 3.169 118.743 115.700 -0.211 0.000 2.655 243 S HA 0.508 4.981 4.470 0.006 0.000 0.265 243 S C -0.062 174.421 174.600 -0.195 0.000 1.240 243 S CA -0.633 57.324 58.200 -0.406 0.000 0.986 243 S CB 0.600 63.213 63.200 -0.978 0.000 0.985 243 S HN 0.698 nan 8.310 nan 0.000 0.562 244 Q N 1.079 120.784 119.800 -0.158 0.000 2.373 244 Q HA 0.290 4.634 4.340 0.006 0.000 0.255 244 Q C -2.337 173.601 176.000 -0.105 0.000 0.980 244 Q CA -1.673 54.076 55.803 -0.089 0.000 0.882 244 Q CB -0.301 28.407 28.738 -0.051 0.000 1.249 244 Q HN 0.467 nan 8.270 nan 0.000 0.438 245 P HA -0.106 nan 4.420 nan 0.000 0.265 245 P C -0.023 177.245 177.300 -0.054 0.000 1.187 245 P CA 0.715 63.790 63.100 -0.043 0.000 0.766 245 P CB 0.311 32.020 31.700 0.015 0.000 0.820 246 I N -0.091 120.456 120.570 -0.037 0.000 4.139 246 I HA 0.343 4.517 4.170 0.006 0.000 0.320 246 I C 0.539 176.671 176.117 0.024 0.000 1.290 246 I CA 0.205 61.499 61.300 -0.011 0.000 1.253 246 I CB 0.095 38.089 38.000 -0.010 0.000 1.122 246 I HN 0.322 nan 8.210 nan 0.000 0.421 247 E N 0.640 120.860 120.200 0.034 0.000 2.417 247 E HA 0.326 4.679 4.350 0.006 0.000 0.280 247 E C -1.392 175.250 176.600 0.069 0.000 1.112 247 E CA -0.822 55.602 56.400 0.039 0.000 0.863 247 E CB 1.060 30.779 29.700 0.031 0.000 1.346 247 E HN -0.064 nan 8.360 nan 0.000 0.443 248 T N 0.799 115.350 114.554 -0.004 0.000 2.867 248 T HA 0.495 4.849 4.350 0.006 0.000 0.282 248 T C -0.429 174.191 174.700 -0.133 0.000 1.000 248 T CA -0.555 61.542 62.100 -0.006 0.000 1.042 248 T CB 1.455 70.257 68.868 -0.111 0.000 0.973 248 T HN 0.316 nan 8.240 nan 0.000 0.465 249 V N 5.289 125.132 119.914 -0.119 0.000 2.483 249 V HA 0.752 4.876 4.120 0.006 0.000 0.295 249 V C 0.010 176.058 176.094 -0.078 0.000 1.035 249 V CA -0.627 61.622 62.300 -0.085 0.000 0.896 249 V CB 1.405 33.193 31.823 -0.058 0.000 0.986 249 V HN 0.897 nan 8.190 nan 0.000 0.447 250 M N 4.747 124.345 119.600 -0.004 0.000 2.773 250 M HA 0.610 5.093 4.480 0.006 0.000 0.270 250 M C -2.217 174.140 176.300 0.094 0.000 1.238 250 M CA -0.701 54.607 55.300 0.013 0.000 0.832 250 M CB 1.965 34.539 32.600 -0.043 0.000 1.672 250 M HN 0.326 nan 8.290 nan 0.000 0.480 251 L N 1.683 122.928 121.223 0.038 0.000 2.379 251 L HA 0.834 5.178 4.340 0.006 0.000 0.269 251 L C 0.285 177.236 176.870 0.134 0.000 1.084 251 L CA -0.828 54.003 54.840 -0.016 0.000 0.802 251 L CB 1.556 43.526 42.059 -0.148 0.000 1.175 251 L HN 0.925 nan 8.230 nan 0.000 0.448 252 A N 3.444 126.329 122.820 0.108 0.000 2.288 252 A HA 0.719 5.042 4.320 0.006 0.000 0.320 252 A C -0.670 176.939 177.584 0.041 0.000 1.217 252 A CA -0.510 51.597 52.037 0.118 0.000 0.840 252 A CB 0.588 19.686 19.000 0.162 0.000 1.179 252 A HN 0.620 nan 8.150 nan 0.000 0.504 253 L N 2.404 123.601 121.223 -0.044 0.000 2.295 253 L HA 0.351 4.695 4.340 0.006 0.000 0.285 253 L C 0.212 177.073 176.870 -0.014 0.000 1.035 253 L CA -0.904 53.920 54.840 -0.026 0.000 0.806 253 L CB 1.325 43.322 42.059 -0.102 0.000 1.214 253 L HN 0.708 nan 8.230 nan 0.000 0.426 254 N N 1.450 120.140 118.700 -0.018 0.000 2.439 254 N HA 0.024 4.768 4.740 0.006 0.000 0.243 254 N C 0.970 176.381 175.510 -0.165 0.000 1.088 254 N CA -0.138 52.807 53.050 -0.176 0.000 0.940 254 N CB 1.195 39.420 38.487 -0.436 0.000 1.180 254 N HN 0.703 nan 8.380 nan 0.000 0.505 255 T N 0.095 114.556 114.554 -0.154 0.000 3.163 255 T HA 0.046 4.399 4.350 0.006 0.000 0.260 255 T C 1.156 175.781 174.700 -0.125 0.000 1.156 255 T CA 0.618 62.640 62.100 -0.130 0.000 1.072 255 T CB 0.069 68.862 68.868 -0.127 0.000 0.937 255 T HN 0.373 nan 8.240 nan 0.000 0.528 256 A N 0.271 122.996 122.820 -0.158 0.000 2.430 256 A HA 0.468 4.791 4.320 0.006 0.000 0.243 256 A C 0.666 178.170 177.584 -0.133 0.000 1.254 256 A CA -0.481 51.472 52.037 -0.140 0.000 0.914 256 A CB 0.040 18.946 19.000 -0.158 0.000 0.998 256 A HN 0.484 nan 8.150 nan 0.000 0.515 257 K N 0.554 120.871 120.400 -0.138 0.000 2.426 257 K HA 0.649 4.973 4.320 0.006 0.000 0.254 257 K C -0.277 176.280 176.600 -0.072 0.000 0.936 257 K CA -0.580 55.638 56.287 -0.116 0.000 0.801 257 K CB 1.612 34.014 32.500 -0.165 0.000 1.139 257 K HN 0.150 nan 8.250 nan 0.000 0.424 258 A N 4.438 127.238 122.820 -0.033 0.000 2.498 258 A HA 0.204 4.528 4.320 0.006 0.000 0.239 258 A C -1.690 175.887 177.584 -0.012 0.000 1.068 258 A CA -0.787 51.254 52.037 0.007 0.000 0.766 258 A CB -0.116 18.914 19.000 0.050 0.000 1.003 258 A HN 0.760 nan 8.150 nan 0.000 0.497 259 P HA 0.028 nan 4.420 nan 0.000 0.261 259 P C 0.874 178.126 177.300 -0.080 0.000 1.268 259 P CA 0.789 63.878 63.100 -0.019 0.000 0.833 259 P CB -0.054 31.541 31.700 -0.176 0.000 1.231 260 T N -2.103 112.394 114.554 -0.094 0.000 3.163 260 T HA -0.091 4.263 4.350 0.006 0.000 0.260 260 T C 1.486 176.140 174.700 -0.077 0.000 1.156 260 T CA 0.505 62.545 62.100 -0.099 0.000 1.072 260 T CB -1.049 67.760 68.868 -0.098 0.000 0.937 260 T HN 0.152 nan 8.240 nan 0.000 0.528 261 N N 1.576 120.244 118.700 -0.053 0.000 2.512 261 N HA -0.090 4.654 4.740 0.006 0.000 0.183 261 N C 0.106 175.607 175.510 -0.016 0.000 1.073 261 N CA 0.336 53.360 53.050 -0.043 0.000 0.911 261 N CB -0.191 38.278 38.487 -0.030 0.000 0.964 261 N HN 0.563 nan 8.380 nan 0.000 0.447 262 E N 0.636 120.842 120.200 0.010 0.000 2.130 262 E HA 0.083 4.436 4.350 0.006 0.000 0.284 262 E C 0.685 177.290 176.600 0.008 0.000 1.018 262 E CA -0.559 55.866 56.400 0.043 0.000 0.817 262 E CB 1.783 31.569 29.700 0.143 0.000 1.078 262 E HN -0.007 nan 8.360 nan 0.000 0.396 263 L N 4.376 125.601 121.223 0.003 0.000 2.064 263 L HA -0.309 4.034 4.340 0.006 0.000 0.216 263 L C 2.004 178.872 176.870 -0.003 0.000 1.077 263 L CA 2.620 57.453 54.840 -0.012 0.000 0.766 263 L CB -0.485 41.572 42.059 -0.004 0.000 0.890 263 L HN 0.699 nan 8.230 nan 0.000 0.435 264 A N -1.722 121.117 122.820 0.032 0.000 1.969 264 A HA -0.097 4.226 4.320 0.006 0.000 0.218 264 A C 2.262 179.849 177.584 0.006 0.000 1.169 264 A CA 1.677 53.742 52.037 0.046 0.000 0.635 264 A CB -0.912 18.147 19.000 0.098 0.000 0.810 264 A HN 0.326 nan 8.150 nan 0.000 0.445 265 V N 0.132 120.025 119.914 -0.035 0.000 2.307 265 V HA -0.258 3.866 4.120 0.006 0.000 0.245 265 V C 2.640 178.663 176.094 -0.118 0.000 1.045 265 V CA 2.189 64.398 62.300 -0.150 0.000 1.024 265 V CB -0.764 30.908 31.823 -0.251 0.000 0.651 265 V HN 0.542 nan 8.190 nan 0.000 0.449 266 R N -0.108 120.334 120.500 -0.096 0.000 2.091 266 R HA -0.191 4.152 4.340 0.006 0.000 0.238 266 R C 2.262 178.504 176.300 -0.097 0.000 1.136 266 R CA 1.762 57.801 56.100 -0.101 0.000 0.959 266 R CB -0.382 29.856 30.300 -0.104 0.000 0.856 266 R HN 0.629 nan 8.270 nan 0.000 0.437 267 E N 0.574 120.734 120.200 -0.067 0.000 2.085 267 E HA -0.186 4.168 4.350 0.006 0.000 0.194 267 E C 2.072 178.684 176.600 0.019 0.000 0.994 267 E CA 1.241 57.609 56.400 -0.054 0.000 0.801 267 E CB -0.115 29.600 29.700 0.026 0.000 0.743 267 E HN 0.374 nan 8.360 nan 0.000 0.453 268 A N 1.219 124.070 122.820 0.052 0.000 1.898 268 A HA -0.124 4.200 4.320 0.006 0.000 0.216 268 A C 2.206 179.816 177.584 0.043 0.000 1.181 268 A CA 0.870 52.964 52.037 0.095 0.000 0.620 268 A CB -0.571 18.438 19.000 0.015 0.000 0.819 268 A HN 0.114 nan 8.150 nan 0.000 0.442 269 L N -0.181 121.020 121.223 -0.036 0.000 2.079 269 L HA -0.201 4.143 4.340 0.006 0.000 0.210 269 L C 2.134 178.975 176.870 -0.048 0.000 1.081 269 L CA 1.249 56.058 54.840 -0.051 0.000 0.752 269 L CB -0.676 41.330 42.059 -0.088 0.000 0.896 269 L HN 0.434 nan 8.230 nan 0.000 0.433 270 N N -0.834 117.803 118.700 -0.105 0.000 2.520 270 N HA -0.153 4.591 4.740 0.006 0.000 0.185 270 N C 1.352 176.734 175.510 -0.213 0.000 1.068 270 N CA 1.088 54.027 53.050 -0.185 0.000 0.911 270 N CB 0.131 38.439 38.487 -0.299 0.000 0.961 270 N HN 0.382 nan 8.380 nan 0.000 0.446 271 Y N -0.080 120.210 120.300 -0.017 0.000 2.462 271 Y HA 0.282 4.835 4.550 0.005 0.000 0.261 271 Y C 2.021 177.941 175.900 0.033 0.000 1.146 271 Y CA -0.202 57.897 58.100 -0.001 0.000 1.283 271 Y CB 0.120 38.559 38.460 -0.036 0.000 1.090 271 Y HN -0.024 nan 8.280 nan 0.000 0.526 272 A N -0.386 122.532 122.820 0.163 0.000 2.067 272 A HA 0.128 4.452 4.320 0.006 0.000 0.217 272 A C 0.749 178.470 177.584 0.229 0.000 1.156 272 A CA 0.454 52.583 52.037 0.154 0.000 0.683 272 A CB -0.442 18.602 19.000 0.074 0.000 0.808 272 A HN 0.017 nan 8.150 nan 0.000 0.455 273 V N 1.801 121.815 119.914 0.167 0.000 2.465 273 V HA 0.163 4.287 4.120 0.006 0.000 0.279 273 V C -0.013 176.095 176.094 0.024 0.000 1.045 273 V CA -0.817 61.530 62.300 0.077 0.000 0.938 273 V CB 1.220 33.040 31.823 -0.006 0.000 0.986 273 V HN 0.471 nan 8.190 nan 0.000 0.467 274 N N 4.404 122.930 118.700 -0.289 0.000 2.555 274 N HA 0.158 4.902 4.740 0.006 0.000 0.244 274 N C 0.957 176.280 175.510 -0.312 0.000 1.114 274 N CA 0.042 52.669 53.050 -0.704 0.000 0.963 274 N CB 0.558 38.343 38.487 -1.170 0.000 1.276 274 N HN 0.602 nan 8.380 nan 0.000 0.510 275 K N 2.108 122.404 120.400 -0.174 0.000 2.057 275 K HA -0.119 4.204 4.320 0.006 0.000 0.206 275 K C 1.601 178.126 176.600 -0.126 0.000 1.050 275 K CA 0.862 57.075 56.287 -0.123 0.000 0.935 275 K CB 0.191 32.639 32.500 -0.088 0.000 0.715 275 K HN 0.408 nan 8.250 nan 0.000 0.439 276 K N 0.967 121.294 120.400 -0.122 0.000 2.032 276 K HA -0.174 4.150 4.320 0.006 0.000 0.209 276 K C 2.356 178.883 176.600 -0.122 0.000 1.048 276 K CA 1.707 57.932 56.287 -0.102 0.000 0.927 276 K CB -0.138 32.317 32.500 -0.074 0.000 0.712 276 K HN 0.013 nan 8.250 nan 0.000 0.441 277 S N 0.934 116.535 115.700 -0.165 0.000 2.383 277 S HA -0.117 4.357 4.470 0.006 0.000 0.227 277 S C 2.007 176.525 174.600 -0.137 0.000 1.026 277 S CA 0.995 59.100 58.200 -0.158 0.000 0.981 277 S CB -0.254 62.828 63.200 -0.197 0.000 0.818 277 S HN 0.434 nan 8.310 nan 0.000 0.472 278 L N 0.897 122.036 121.223 -0.140 0.000 2.042 278 L HA -0.082 4.261 4.340 0.006 0.000 0.210 278 L C 2.175 178.988 176.870 -0.095 0.000 1.076 278 L CA 1.724 56.499 54.840 -0.109 0.000 0.749 278 L CB -0.342 41.658 42.059 -0.099 0.000 0.893 278 L HN 0.401 nan 8.230 nan 0.000 0.432 279 I N -0.149 120.363 120.570 -0.097 0.000 2.179 279 I HA -0.300 3.874 4.170 0.006 0.000 0.242 279 I C 2.021 178.087 176.117 -0.085 0.000 1.088 279 I CA 1.386 62.636 61.300 -0.084 0.000 1.357 279 I CB -0.545 37.406 38.000 -0.081 0.000 1.051 279 I HN 0.319 nan 8.210 nan 0.000 0.409 280 D N 0.687 121.022 120.400 -0.108 0.000 2.182 280 D HA -0.168 4.476 4.640 0.006 0.000 0.201 280 D C 1.817 178.020 176.300 -0.163 0.000 0.986 280 D CA 1.168 55.078 54.000 -0.150 0.000 0.847 280 D CB -0.338 40.370 40.800 -0.154 0.000 0.942 280 D HN 0.401 nan 8.370 nan 0.000 0.467 281 N N -0.136 118.498 118.700 -0.110 0.000 2.333 281 N HA 0.058 4.802 4.740 0.006 0.000 0.183 281 N C 1.645 177.132 175.510 -0.039 0.000 1.030 281 N CA 0.844 53.845 53.050 -0.082 0.000 0.867 281 N CB 0.141 38.581 38.487 -0.077 0.000 1.027 281 N HN 0.063 nan 8.380 nan 0.000 0.435 282 A N 0.390 123.181 122.820 -0.049 0.000 2.081 282 A HA 0.219 4.543 4.320 0.006 0.000 0.214 282 A C 1.585 179.152 177.584 -0.028 0.000 1.158 282 A CA 0.528 52.537 52.037 -0.046 0.000 0.724 282 A CB -0.002 18.953 19.000 -0.075 0.000 0.826 282 A HN 0.183 nan 8.150 nan 0.000 0.463 283 L N -3.209 118.004 121.223 -0.018 0.000 3.122 283 L HA 0.287 4.630 4.340 0.006 0.000 0.274 283 L C 0.314 177.234 176.870 0.083 0.000 1.222 283 L CA -0.416 54.422 54.840 -0.004 0.000 1.028 283 L CB -0.065 41.964 42.059 -0.049 0.000 1.386 283 L HN 0.368 nan 8.230 nan 0.000 0.578 284 Y N 2.093 122.361 120.300 -0.054 0.000 3.305 284 Y HA -0.345 4.205 4.550 0.001 0.000 0.214 284 Y C 1.478 177.365 175.900 -0.020 0.000 1.185 284 Y CA 0.727 58.807 58.100 -0.033 0.000 1.326 284 Y CB -1.061 37.387 38.460 -0.019 0.000 1.367 284 Y HN 0.492 nan 8.280 nan 0.000 0.588 285 G N -0.512 108.260 108.800 -0.046 0.000 2.187 285 G HA2 -0.413 3.550 3.960 0.006 0.000 0.261 285 G HA3 -0.413 3.550 3.960 0.006 0.000 0.261 285 G C 0.813 175.724 174.900 0.019 0.000 1.000 285 G CA 1.108 46.184 45.100 -0.039 0.000 0.718 285 G HN 1.198 nan 8.290 nan 0.000 0.519 286 T N -3.491 111.091 114.554 0.047 0.000 3.081 286 T HA 0.420 4.774 4.350 0.006 0.000 0.250 286 T C 0.914 175.612 174.700 -0.004 0.000 1.100 286 T CA 1.109 63.238 62.100 0.048 0.000 1.038 286 T CB 0.506 69.399 68.868 0.042 0.000 0.962 286 T HN 0.400 nan 8.240 nan 0.000 0.516 287 Q N 0.673 120.458 119.800 -0.025 0.000 2.572 287 Q HA 0.527 4.870 4.340 0.006 0.000 0.284 287 Q C -0.721 175.264 176.000 -0.025 0.000 1.091 287 Q CA -0.719 55.062 55.803 -0.037 0.000 0.840 287 Q CB 1.387 30.086 28.738 -0.065 0.000 1.433 287 Q HN 0.454 nan 8.270 nan 0.000 0.471 288 Q N 0.059 119.853 119.800 -0.011 0.000 2.257 288 Q HA 0.519 4.862 4.340 0.006 0.000 0.262 288 Q C -0.545 175.406 176.000 -0.082 0.000 0.997 288 Q CA -0.823 54.981 55.803 0.002 0.000 0.873 288 Q CB 2.108 30.906 28.738 0.101 0.000 1.312 288 Q HN 0.250 nan 8.270 nan 0.000 0.450 289 V N 1.483 121.349 119.914 -0.079 0.000 2.655 289 V HA 0.227 4.350 4.120 0.006 0.000 0.300 289 V C -0.049 175.864 176.094 -0.302 0.000 1.044 289 V CA 0.006 62.214 62.300 -0.153 0.000 1.095 289 V CB 0.868 32.644 31.823 -0.079 0.000 0.952 289 V HN 0.825 nan 8.190 nan 0.000 0.485 290 A N 3.509 126.019 122.820 -0.518 0.000 2.304 290 A HA 0.558 4.882 4.320 0.006 0.000 0.323 290 A C 0.412 177.829 177.584 -0.277 0.000 1.195 290 A CA -0.580 50.960 52.037 -0.829 0.000 0.826 290 A CB 0.527 18.853 19.000 -1.123 0.000 1.184 290 A HN 0.853 nan 8.150 nan 0.000 0.496 291 D N 0.787 121.152 120.400 -0.058 0.000 2.388 291 D HA 0.070 4.713 4.640 0.006 0.000 0.208 291 D C 0.442 176.821 176.300 0.132 0.000 1.035 291 D CA 1.461 55.489 54.000 0.048 0.000 0.875 291 D CB 0.614 41.470 40.800 0.092 0.000 0.984 291 D HN 0.683 nan 8.370 nan 0.000 0.508 292 T N -1.593 113.052 114.554 0.153 0.000 2.906 292 T HA 0.298 4.652 4.350 0.006 0.000 0.295 292 T C 0.918 175.666 174.700 0.080 0.000 1.061 292 T CA -0.791 61.404 62.100 0.157 0.000 1.000 292 T CB 2.399 71.309 68.868 0.070 0.000 1.103 292 T HN -0.180 nan 8.240 nan 0.000 0.486 293 L N 0.576 121.776 121.223 -0.038 0.000 2.021 293 L HA 0.187 4.530 4.340 0.006 0.000 0.215 293 L C -0.120 176.383 176.870 -0.612 0.000 1.074 293 L CA 1.749 56.340 54.840 -0.415 0.000 0.760 293 L CB -0.666 41.057 42.059 -0.560 0.000 0.889 293 L HN 0.707 nan 8.230 nan 0.000 0.433 294 F N -0.390 119.536 119.950 -0.041 0.000 2.469 294 F HA 0.624 5.154 4.527 0.005 0.000 0.332 294 F C 0.768 176.495 175.800 -0.122 0.000 1.103 294 F CA -0.784 57.158 58.000 -0.097 0.000 0.979 294 F CB 0.761 39.682 39.000 -0.132 0.000 1.137 294 F HN -0.021 nan 8.300 nan 0.000 0.463 295 A N 3.920 126.598 122.820 -0.237 0.000 2.492 295 A HA 0.232 4.556 4.320 0.006 0.000 0.236 295 A C -1.790 175.667 177.584 -0.212 0.000 1.078 295 A CA -0.898 50.774 52.037 -0.608 0.000 0.773 295 A CB -0.145 18.174 19.000 -1.136 0.000 1.023 295 A HN 0.637 nan 8.150 nan 0.000 0.504 296 P HA -0.094 nan 4.420 nan 0.000 0.226 296 P C 1.372 178.609 177.300 -0.104 0.000 1.153 296 P CA 1.678 64.727 63.100 -0.085 0.000 0.777 296 P CB 0.116 31.783 31.700 -0.056 0.000 0.794 297 S N -2.207 113.408 115.700 -0.142 0.000 2.561 297 S HA 0.024 4.498 4.470 0.006 0.000 0.225 297 S C 0.833 175.357 174.600 -0.127 0.000 0.977 297 S CA -0.024 58.102 58.200 -0.123 0.000 0.926 297 S CB -1.044 62.083 63.200 -0.122 0.000 0.769 297 S HN -0.140 nan 8.310 nan 0.000 0.533 298 V N 3.837 123.667 119.914 -0.141 0.000 2.686 298 V HA 0.264 4.387 4.120 0.006 0.000 0.295 298 V C -2.172 173.805 176.094 -0.195 0.000 1.055 298 V CA -1.876 60.329 62.300 -0.158 0.000 1.050 298 V CB 0.521 32.241 31.823 -0.172 0.000 0.984 298 V HN 0.219 nan 8.190 nan 0.000 0.482 299 P HA 0.034 nan 4.420 nan 0.000 0.262 299 P C -0.436 176.677 177.300 -0.311 0.000 1.182 299 P CA 0.603 63.507 63.100 -0.327 0.000 0.761 299 P CB -0.074 31.474 31.700 -0.252 0.000 0.795 300 Y N 0.766 120.943 120.300 -0.204 0.000 4.929 300 Y HA -0.281 4.273 4.550 0.006 0.000 0.253 300 Y C 1.360 177.161 175.900 -0.166 0.000 0.946 300 Y CA 1.040 59.013 58.100 -0.212 0.000 1.905 300 Y CB -2.565 35.612 38.460 -0.471 0.000 1.400 300 Y HN 0.477 nan 8.280 nan 0.000 0.531 301 A N -0.407 122.377 122.820 -0.060 0.000 2.470 301 A HA 0.212 4.536 4.320 0.006 0.000 0.251 301 A C 0.814 178.394 177.584 -0.006 0.000 1.245 301 A CA 0.096 52.123 52.037 -0.016 0.000 0.932 301 A CB 0.009 18.993 19.000 -0.026 0.000 1.037 301 A HN 0.420 nan 8.150 nan 0.000 0.522 302 N N 1.340 120.026 118.700 -0.023 0.000 2.719 302 N HA 0.306 5.049 4.740 0.006 0.000 0.243 302 N C -0.030 175.481 175.510 0.001 0.000 1.104 302 N CA -0.097 52.941 53.050 -0.021 0.000 0.981 302 N CB 0.301 38.765 38.487 -0.037 0.000 1.290 302 N HN 0.373 nan 8.380 nan 0.000 0.513 303 L N 1.416 122.642 121.223 0.005 0.000 2.766 303 L HA 0.293 4.637 4.340 0.006 0.000 0.242 303 L C 1.330 178.201 176.870 0.002 0.000 1.136 303 L CA -0.025 54.825 54.840 0.016 0.000 0.933 303 L CB 0.323 42.398 42.059 0.028 0.000 1.241 303 L HN 0.578 nan 8.230 nan 0.000 0.522 304 G N 1.730 110.525 108.800 -0.009 0.000 2.249 304 G HA2 -0.288 3.675 3.960 0.006 0.000 0.273 304 G HA3 -0.288 3.675 3.960 0.006 0.000 0.273 304 G C 0.247 175.133 174.900 -0.023 0.000 1.036 304 G CA -0.043 45.053 45.100 -0.007 0.000 0.824 304 G HN 0.244 nan 8.290 nan 0.000 0.504 305 L N 0.333 121.508 121.223 -0.081 0.000 2.514 305 L HA 0.197 4.541 4.340 0.006 0.000 0.280 305 L C 1.107 177.925 176.870 -0.085 0.000 1.223 305 L CA -0.163 54.571 54.840 -0.177 0.000 0.864 305 L CB 0.373 42.112 42.059 -0.534 0.000 1.118 305 L HN 0.201 nan 8.230 nan 0.000 0.494 306 K N 3.577 123.997 120.400 0.035 0.000 2.312 306 K HA 0.358 4.682 4.320 0.006 0.000 0.287 306 K C -2.540 174.187 176.600 0.212 0.000 1.062 306 K CA -2.121 54.238 56.287 0.120 0.000 0.934 306 K CB 0.033 32.617 32.500 0.141 0.000 1.027 306 K HN 0.216 nan 8.250 nan 0.000 0.478 307 P HA 0.052 nan 4.420 nan 0.000 0.269 307 P C -0.666 176.689 177.300 0.093 0.000 1.209 307 P CA -0.290 62.891 63.100 0.134 0.000 0.776 307 P CB 0.562 32.319 31.700 0.096 0.000 0.876 308 S N 2.148 117.830 115.700 -0.031 0.000 2.423 308 S HA 0.199 4.672 4.470 0.006 0.000 0.317 308 S C 0.304 174.887 174.600 -0.028 0.000 1.065 308 S CA -0.570 57.491 58.200 -0.231 0.000 1.111 308 S CB 0.423 63.113 63.200 -0.850 0.000 0.968 308 S HN 0.340 nan 8.310 nan 0.000 0.474 309 Q N 1.095 121.014 119.800 0.199 0.000 2.189 309 Q HA 0.238 4.582 4.340 0.006 0.000 0.193 309 Q C -0.605 175.572 176.000 0.295 0.000 1.034 309 Q CA -0.620 55.305 55.803 0.204 0.000 1.062 309 Q CB 0.539 29.381 28.738 0.174 0.000 1.118 309 Q HN 0.690 nan 8.270 nan 0.000 0.569 310 Y N 1.934 122.298 120.300 0.106 0.000 2.674 310 Y HA 0.056 4.610 4.550 0.007 0.000 0.354 310 Y C -0.954 174.993 175.900 0.079 0.000 1.089 310 Y CA 0.071 58.224 58.100 0.087 0.000 1.444 310 Y CB 0.052 38.534 38.460 0.036 0.000 1.187 310 Y HN 0.342 nan 8.280 nan 0.000 0.523 311 D N 8.407 128.644 120.400 -0.271 0.000 2.337 311 D HA 0.249 4.892 4.640 0.006 0.000 0.238 311 D C -2.529 173.574 176.300 -0.328 0.000 1.331 311 D CA -1.798 51.977 54.000 -0.375 0.000 0.967 311 D CB 1.861 42.511 40.800 -0.250 0.000 1.382 311 D HN 0.246 nan 8.370 nan 0.000 0.549 312 P HA -0.063 nan 4.420 nan 0.000 0.219 312 P C 1.286 178.492 177.300 -0.156 0.000 1.150 312 P CA 1.035 64.009 63.100 -0.210 0.000 0.814 312 P CB 0.504 32.091 31.700 -0.189 0.000 0.787 313 Q N -0.018 119.675 119.800 -0.179 0.000 2.084 313 Q HA -0.195 4.148 4.340 0.006 0.000 0.202 313 Q C 2.234 178.140 176.000 -0.155 0.000 0.978 313 Q CA 1.450 57.170 55.803 -0.137 0.000 0.844 313 Q CB -0.482 28.179 28.738 -0.128 0.000 0.898 313 Q HN 0.236 nan 8.270 nan 0.000 0.426 314 K N 0.543 120.800 120.400 -0.238 0.000 2.097 314 K HA -0.118 4.205 4.320 0.006 0.000 0.205 314 K C 2.034 178.486 176.600 -0.247 0.000 1.050 314 K CA 1.003 57.101 56.287 -0.315 0.000 0.938 314 K CB -0.109 32.036 32.500 -0.592 0.000 0.718 314 K HN 0.189 nan 8.250 nan 0.000 0.442 315 A N 1.498 124.215 122.820 -0.172 0.000 1.877 315 A HA -0.188 4.136 4.320 0.006 0.000 0.216 315 A C 1.886 179.456 177.584 -0.023 0.000 1.186 315 A CA 1.697 53.720 52.037 -0.023 0.000 0.620 315 A CB -0.405 18.616 19.000 0.035 0.000 0.822 315 A HN 0.284 nan 8.150 nan 0.000 0.443 316 K N -0.386 119.990 120.400 -0.040 0.000 2.063 316 K HA -0.143 4.180 4.320 0.006 0.000 0.208 316 K C 2.298 178.894 176.600 -0.008 0.000 1.048 316 K CA 1.262 57.538 56.287 -0.018 0.000 0.928 316 K CB -0.345 32.139 32.500 -0.027 0.000 0.713 316 K HN 0.464 nan 8.250 nan 0.000 0.442 317 A N 1.342 124.141 122.820 -0.035 0.000 1.898 317 A HA -0.111 4.213 4.320 0.006 0.000 0.216 317 A C 2.130 179.713 177.584 -0.002 0.000 1.181 317 A CA 1.131 53.152 52.037 -0.026 0.000 0.620 317 A CB -0.565 18.403 19.000 -0.054 0.000 0.819 317 A HN 0.150 nan 8.150 nan 0.000 0.442 318 L N -0.834 120.388 121.223 -0.002 0.000 2.046 318 L HA -0.177 4.166 4.340 0.006 0.000 0.208 318 L C 2.427 179.342 176.870 0.074 0.000 1.077 318 L CA 0.643 55.504 54.840 0.036 0.000 0.747 318 L CB -0.499 41.592 42.059 0.054 0.000 0.896 318 L HN 0.274 nan 8.230 nan 0.000 0.432 319 L N -0.412 120.857 121.223 0.076 0.000 2.056 319 L HA -0.164 4.179 4.340 0.006 0.000 0.207 319 L C 2.709 179.692 176.870 0.187 0.000 1.078 319 L CA 1.650 56.579 54.840 0.149 0.000 0.749 319 L CB -1.185 40.932 42.059 0.098 0.000 0.901 319 L HN 0.271 nan 8.230 nan 0.000 0.433 320 E N -0.027 120.236 120.200 0.106 0.000 2.077 320 E HA -0.219 4.134 4.350 0.006 0.000 0.193 320 E C 2.127 178.762 176.600 0.059 0.000 0.989 320 E CA 0.908 57.354 56.400 0.078 0.000 0.800 320 E CB -0.064 29.660 29.700 0.040 0.000 0.746 320 E HN 0.478 nan 8.360 nan 0.000 0.452 321 K N 0.348 120.780 120.400 0.053 0.000 2.209 321 K HA -0.060 4.263 4.320 0.006 0.000 0.204 321 K C 1.821 178.450 176.600 0.047 0.000 1.048 321 K CA 1.044 57.354 56.287 0.038 0.000 0.940 321 K CB -0.010 32.509 32.500 0.033 0.000 0.729 321 K HN 0.004 nan 8.250 nan 0.000 0.451 322 A N 0.144 123.024 122.820 0.100 0.000 2.251 322 A HA 0.219 4.542 4.320 0.006 0.000 0.209 322 A C 1.301 178.896 177.584 0.017 0.000 1.187 322 A CA 0.728 52.836 52.037 0.118 0.000 0.823 322 A CB -0.168 18.993 19.000 0.268 0.000 0.846 322 A HN 0.395 nan 8.150 nan 0.000 0.486 323 G N -2.471 106.317 108.800 -0.020 0.000 2.157 323 G HA2 -0.263 3.701 3.960 0.006 0.000 0.248 323 G HA3 -0.263 3.701 3.960 0.006 0.000 0.248 323 G C -0.190 174.547 174.900 -0.271 0.000 0.979 323 G CA -0.008 44.997 45.100 -0.158 0.000 0.650 323 G HN 0.467 nan 8.290 nan 0.000 0.529 324 W N 1.322 122.616 121.300 -0.010 0.000 2.497 324 W HA 0.606 5.270 4.660 0.006 0.000 0.354 324 W C 0.755 177.268 176.519 -0.009 0.000 1.111 324 W CA 0.154 57.494 57.345 -0.009 0.000 1.510 324 W CB 0.912 30.367 29.460 -0.008 0.000 1.466 324 W HN 0.130 nan 8.180 nan 0.000 0.409 325 T N 3.630 118.263 114.554 0.131 0.000 2.932 325 T HA 0.583 4.937 4.350 0.006 0.000 0.289 325 T C -0.537 174.211 174.700 0.080 0.000 1.039 325 T CA -0.761 61.387 62.100 0.079 0.000 1.024 325 T CB 0.718 69.595 68.868 0.015 0.000 1.090 325 T HN 0.146 nan 8.240 nan 0.000 0.496 326 L N 5.017 126.275 121.223 0.057 0.000 2.261 326 L HA 0.368 4.711 4.340 0.006 0.000 0.289 326 L C -1.831 175.056 176.870 0.028 0.000 1.059 326 L CA -1.874 52.994 54.840 0.047 0.000 0.816 326 L CB 0.807 42.888 42.059 0.037 0.000 1.191 326 L HN 0.547 nan 8.230 nan 0.000 0.431 327 P HA 0.107 nan 4.420 nan 0.000 0.269 327 P C -0.343 176.965 177.300 0.014 0.000 1.209 327 P CA -0.339 62.769 63.100 0.014 0.000 0.776 327 P CB 0.657 32.365 31.700 0.014 0.000 0.876 328 A N 2.064 124.889 122.820 0.009 0.000 2.386 328 A HA 0.488 4.812 4.320 0.006 0.000 0.248 328 A C 1.082 178.671 177.584 0.008 0.000 1.082 328 A CA 0.178 52.219 52.037 0.008 0.000 0.789 328 A CB -0.252 18.751 19.000 0.005 0.000 1.025 328 A HN 0.640 nan 8.150 nan 0.000 0.490 329 G N 1.577 110.383 108.800 0.009 0.000 4.420 329 G HA2 0.383 4.346 3.960 0.006 0.000 0.299 329 G HA3 0.383 4.346 3.960 0.006 0.000 0.299 329 G C 0.199 175.106 174.900 0.012 0.000 1.343 329 G CA -0.403 44.703 45.100 0.009 0.000 1.272 329 G HN 0.669 nan 8.290 nan 0.000 0.610 330 K N -0.298 120.111 120.400 0.015 0.000 2.120 330 K HA 0.260 4.584 4.320 0.006 0.000 0.245 330 K C 0.001 176.614 176.600 0.021 0.000 1.024 330 K CA -0.514 55.784 56.287 0.019 0.000 0.906 330 K CB 1.042 33.556 32.500 0.024 0.000 1.051 330 K HN -0.048 nan 8.250 nan 0.000 0.491 331 D N -0.083 120.330 120.400 0.022 0.000 2.449 331 D HA 0.119 4.763 4.640 0.006 0.000 0.210 331 D C -0.163 176.153 176.300 0.026 0.000 1.094 331 D CA 0.364 54.376 54.000 0.021 0.000 0.846 331 D CB 0.505 41.315 40.800 0.016 0.000 1.003 331 D HN 0.178 nan 8.370 nan 0.000 0.504 332 I N 1.714 122.304 120.570 0.034 0.000 2.354 332 I HA 0.270 4.444 4.170 0.006 0.000 0.292 332 I C 0.799 176.962 176.117 0.077 0.000 0.989 332 I CA -0.845 60.481 61.300 0.043 0.000 1.188 332 I CB 1.153 39.176 38.000 0.038 0.000 1.342 332 I HN -0.330 nan 8.210 nan 0.000 0.457 333 R N 4.274 124.836 120.500 0.104 0.000 2.774 333 R HA 0.342 4.686 4.340 0.006 0.000 0.269 333 R C -0.283 176.192 176.300 0.292 0.000 1.068 333 R CA -0.080 56.136 56.100 0.192 0.000 1.180 333 R CB 0.750 31.201 30.300 0.252 0.000 1.077 333 R HN 0.565 nan 8.270 nan 0.000 0.513 334 E N 0.571 120.945 120.200 0.289 0.000 2.390 334 E HA 0.305 4.659 4.350 0.006 0.000 0.277 334 E C -1.370 175.161 176.600 -0.116 0.000 0.939 334 E CA -0.929 55.582 56.400 0.185 0.000 0.769 334 E CB 2.835 32.575 29.700 0.066 0.000 1.251 334 E HN 0.287 nan 8.360 nan 0.000 0.450 335 K N 1.758 121.886 120.400 -0.452 0.000 2.553 335 K HA 0.248 4.571 4.320 0.006 0.000 0.250 335 K C -1.116 175.210 176.600 -0.456 0.000 0.953 335 K CA -0.375 55.469 56.287 -0.739 0.000 0.800 335 K CB 0.839 32.274 32.500 -1.774 0.000 1.243 335 K HN 0.713 nan 8.250 nan 0.000 0.435 336 N N 3.146 121.673 118.700 -0.288 0.000 2.714 336 N HA -0.260 4.483 4.740 0.006 0.000 0.252 336 N C 0.401 175.843 175.510 -0.113 0.000 1.014 336 N CA 0.602 53.546 53.050 -0.176 0.000 0.735 336 N CB -0.860 37.523 38.487 -0.173 0.000 0.924 336 N HN 1.079 nan 8.380 nan 0.000 0.540 337 G N -1.360 107.387 108.800 -0.087 0.000 2.179 337 G HA2 -0.334 3.629 3.960 0.006 0.000 0.260 337 G HA3 -0.334 3.629 3.960 0.006 0.000 0.260 337 G C -0.213 174.682 174.900 -0.008 0.000 0.977 337 G CA 0.362 45.438 45.100 -0.040 0.000 0.641 337 G HN 0.429 nan 8.290 nan 0.000 0.533 338 Q N 0.519 120.315 119.800 -0.005 0.000 2.337 338 Q HA 0.492 4.835 4.340 0.006 0.000 0.266 338 Q C -2.589 173.528 176.000 0.194 0.000 1.023 338 Q CA -1.803 54.050 55.803 0.083 0.000 0.829 338 Q CB 2.952 31.754 28.738 0.107 0.000 1.306 338 Q HN 0.294 nan 8.270 nan 0.000 0.449 339 P HA 0.201 nan 4.420 nan 0.000 0.281 339 P C -0.296 177.164 177.300 0.266 0.000 1.249 339 P CA -0.538 62.685 63.100 0.205 0.000 0.810 339 P CB 1.077 32.840 31.700 0.104 0.000 1.008 340 L N 2.462 123.801 121.223 0.192 0.000 2.384 340 L HA 0.217 4.561 4.340 0.006 0.000 0.258 340 L C 0.603 177.407 176.870 -0.110 0.000 1.266 340 L CA -0.199 54.542 54.840 -0.164 0.000 1.162 340 L CB -0.663 41.221 42.059 -0.292 0.000 1.375 340 L HN 0.332 nan 8.230 nan 0.000 0.420 341 R N 4.147 124.612 120.500 -0.057 0.000 2.494 341 R HA 0.661 5.005 4.340 0.006 0.000 0.305 341 R C -1.331 174.936 176.300 -0.055 0.000 0.959 341 R CA -0.570 55.507 56.100 -0.039 0.000 0.864 341 R CB 1.456 31.758 30.300 0.004 0.000 1.159 341 R HN 0.462 nan 8.270 nan 0.000 0.446 342 I N 3.024 123.561 120.570 -0.055 0.000 2.499 342 I HA 0.248 4.421 4.170 0.006 0.000 0.288 342 I C -0.428 175.677 176.117 -0.020 0.000 1.048 342 I CA -0.707 60.560 61.300 -0.055 0.000 1.062 342 I CB 2.338 40.285 38.000 -0.088 0.000 1.238 342 I HN 0.503 nan 8.210 nan 0.000 0.426 343 E N 5.282 125.482 120.200 0.000 0.000 2.259 343 E HA 0.356 4.710 4.350 0.006 0.000 0.281 343 E C -1.087 175.540 176.600 0.044 0.000 1.027 343 E CA -0.769 55.650 56.400 0.030 0.000 0.838 343 E CB 2.082 31.804 29.700 0.036 0.000 1.066 343 E HN 0.214 nan 8.360 nan 0.000 0.401 344 L N 3.261 124.525 121.223 0.068 0.000 2.295 344 L HA 0.242 4.586 4.340 0.006 0.000 0.281 344 L C -0.660 176.335 176.870 0.209 0.000 1.018 344 L CA -0.443 54.440 54.840 0.073 0.000 0.841 344 L CB 0.997 43.068 42.059 0.019 0.000 1.218 344 L HN 0.418 nan 8.230 nan 0.000 0.424 345 S N 4.548 120.342 115.700 0.156 0.000 2.489 345 S HA 0.889 5.362 4.470 0.006 0.000 0.291 345 S C -0.482 174.258 174.600 0.233 0.000 1.151 345 S CA -0.543 57.735 58.200 0.130 0.000 1.082 345 S CB 1.086 64.321 63.200 0.058 0.000 1.019 345 S HN 0.588 nan 8.310 nan 0.000 0.492 346 F N -0.887 119.118 119.950 0.092 0.000 2.711 346 F HA 0.646 5.176 4.527 0.006 0.000 0.313 346 F C -1.330 174.518 175.800 0.080 0.000 1.141 346 F CA -1.803 56.292 58.000 0.158 0.000 0.941 346 F CB 0.574 39.770 39.000 0.326 0.000 1.349 346 F HN 0.435 nan 8.300 nan 0.000 0.464 347 I N 2.336 123.012 120.570 0.176 0.000 2.494 347 I HA 0.210 4.384 4.170 0.006 0.000 0.289 347 I C 1.426 177.563 176.117 0.034 0.000 1.106 347 I CA 0.352 61.673 61.300 0.034 0.000 1.369 347 I CB 0.811 38.843 38.000 0.054 0.000 1.410 347 I HN 0.999 nan 8.210 nan 0.000 0.523 348 G N 3.653 112.353 108.800 -0.167 0.000 2.443 348 G HA2 -0.202 3.762 3.960 0.006 0.000 0.219 348 G HA3 -0.202 3.762 3.960 0.006 0.000 0.219 348 G C 1.400 176.331 174.900 0.052 0.000 1.131 348 G CA 1.089 46.092 45.100 -0.162 0.000 0.775 348 G HN 0.653 nan 8.290 nan 0.000 0.547 349 T N -2.342 112.225 114.554 0.021 0.000 3.081 349 T HA 0.105 4.458 4.350 0.006 0.000 0.250 349 T C 0.693 175.406 174.700 0.021 0.000 1.100 349 T CA 0.037 62.149 62.100 0.020 0.000 1.038 349 T CB 0.264 69.128 68.868 -0.007 0.000 0.962 349 T HN 0.097 nan 8.240 nan 0.000 0.516 350 D N 1.668 122.093 120.400 0.043 0.000 2.359 350 D HA 0.379 5.022 4.640 0.006 0.000 0.250 350 D C 1.366 177.664 176.300 -0.004 0.000 1.264 350 D CA 0.068 54.069 54.000 0.001 0.000 0.911 350 D CB 1.192 41.986 40.800 -0.009 0.000 1.056 350 D HN 0.250 nan 8.370 nan 0.000 0.499 351 A N 4.450 127.249 122.820 -0.035 0.000 1.940 351 A HA -0.209 4.115 4.320 0.006 0.000 0.219 351 A C 1.924 179.449 177.584 -0.099 0.000 1.176 351 A CA 0.887 52.896 52.037 -0.046 0.000 0.631 351 A CB -0.338 18.632 19.000 -0.050 0.000 0.814 351 A HN 0.595 nan 8.150 nan 0.000 0.446 352 L N -0.057 121.083 121.223 -0.138 0.000 2.027 352 L HA -0.065 4.279 4.340 0.006 0.000 0.206 352 L C 2.558 179.248 176.870 -0.300 0.000 1.074 352 L CA 2.501 57.226 54.840 -0.192 0.000 0.745 352 L CB -0.865 41.075 42.059 -0.198 0.000 0.898 352 L HN 0.307 nan 8.230 nan 0.000 0.433 353 S N -0.312 115.165 115.700 -0.371 0.000 2.365 353 S HA -0.276 4.198 4.470 0.006 0.000 0.225 353 S C 1.977 176.237 174.600 -0.567 0.000 1.039 353 S CA 1.795 59.600 58.200 -0.659 0.000 1.033 353 S CB -0.382 62.575 63.200 -0.406 0.000 0.887 353 S HN 0.461 nan 8.310 nan 0.000 0.447 354 K N 0.925 121.127 120.400 -0.330 0.000 2.057 354 K HA -0.075 4.249 4.320 0.006 0.000 0.207 354 K C 2.457 178.895 176.600 -0.269 0.000 1.049 354 K CA 1.457 57.535 56.287 -0.349 0.000 0.931 354 K CB -0.325 32.190 32.500 0.024 0.000 0.714 354 K HN 0.266 nan 8.250 nan 0.000 0.440 355 S N 0.394 115.983 115.700 -0.184 0.000 2.356 355 S HA -0.124 4.350 4.470 0.006 0.000 0.223 355 S C 2.006 176.528 174.600 -0.130 0.000 1.032 355 S CA 1.330 59.453 58.200 -0.129 0.000 1.005 355 S CB -0.140 62.995 63.200 -0.108 0.000 0.867 355 S HN 0.318 nan 8.310 nan 0.000 0.449 356 M N 0.842 120.345 119.600 -0.160 0.000 2.117 356 M HA -0.091 4.393 4.480 0.006 0.000 0.262 356 M C 2.453 178.759 176.300 0.011 0.000 1.065 356 M CA 1.478 56.736 55.300 -0.069 0.000 1.114 356 M CB -0.603 31.944 32.600 -0.088 0.000 1.361 356 M HN 0.518 nan 8.290 nan 0.000 0.408 357 A N 0.423 123.222 122.820 -0.035 0.000 1.908 357 A HA -0.202 4.122 4.320 0.006 0.000 0.218 357 A C 1.868 179.385 177.584 -0.112 0.000 1.181 357 A CA 1.884 53.859 52.037 -0.103 0.000 0.627 357 A CB -0.731 17.927 19.000 -0.570 0.000 0.818 357 A HN 0.545 nan 8.150 nan 0.000 0.445 358 E N -0.353 119.773 120.200 -0.123 0.000 2.058 358 E HA -0.190 4.164 4.350 0.006 0.000 0.194 358 E C 1.893 178.466 176.600 -0.046 0.000 0.997 358 E CA 1.425 57.786 56.400 -0.065 0.000 0.801 358 E CB -0.335 29.333 29.700 -0.053 0.000 0.746 358 E HN 0.716 nan 8.360 nan 0.000 0.450 359 I N 0.820 121.360 120.570 -0.050 0.000 2.179 359 I HA -0.272 3.901 4.170 0.006 0.000 0.242 359 I C 2.347 178.441 176.117 -0.039 0.000 1.088 359 I CA 1.032 62.304 61.300 -0.046 0.000 1.357 359 I CB -0.214 37.753 38.000 -0.055 0.000 1.051 359 I HN 0.091 nan 8.210 nan 0.000 0.409 360 I N 0.380 120.928 120.570 -0.037 0.000 2.208 360 I HA -0.366 3.807 4.170 0.006 0.000 0.245 360 I C 2.718 178.812 176.117 -0.038 0.000 1.097 360 I CA 1.586 62.861 61.300 -0.041 0.000 1.363 360 I CB -0.444 37.520 38.000 -0.059 0.000 1.051 360 I HN 0.373 nan 8.210 nan 0.000 0.413 361 Q N 1.082 120.860 119.800 -0.037 0.000 2.084 361 Q HA -0.234 4.110 4.340 0.006 0.000 0.202 361 Q C 2.279 178.270 176.000 -0.014 0.000 0.978 361 Q CA 1.945 57.734 55.803 -0.024 0.000 0.844 361 Q CB -0.086 28.644 28.738 -0.013 0.000 0.898 361 Q HN 0.553 nan 8.270 nan 0.000 0.426 362 A N 0.804 123.616 122.820 -0.014 0.000 1.897 362 A HA -0.166 4.158 4.320 0.006 0.000 0.215 362 A C 1.655 179.242 177.584 0.005 0.000 1.181 362 A CA 1.525 53.559 52.037 -0.005 0.000 0.620 362 A CB -0.446 18.547 19.000 -0.011 0.000 0.821 362 A HN 0.454 nan 8.150 nan 0.000 0.443 363 D N -0.202 120.200 120.400 0.003 0.000 2.117 363 D HA -0.125 4.518 4.640 0.006 0.000 0.197 363 D C 1.964 178.287 176.300 0.037 0.000 0.987 363 D CA 1.375 55.395 54.000 0.034 0.000 0.829 363 D CB -0.352 40.468 40.800 0.034 0.000 0.961 363 D HN 0.467 nan 8.370 nan 0.000 0.460 364 M N -0.151 119.454 119.600 0.008 0.000 2.319 364 M HA -0.038 4.445 4.480 0.006 0.000 0.265 364 M C 2.213 178.508 176.300 -0.009 0.000 1.068 364 M CA 0.630 55.926 55.300 -0.007 0.000 1.118 364 M CB 0.041 32.621 32.600 -0.034 0.000 1.395 364 M HN -0.110 nan 8.290 nan 0.000 0.435 365 R N 0.423 120.922 120.500 -0.003 0.000 2.096 365 R HA -0.160 4.183 4.340 0.006 0.000 0.235 365 R C 1.898 178.203 176.300 0.008 0.000 1.127 365 R CA 1.248 57.348 56.100 0.000 0.000 0.968 365 R CB 0.042 30.344 30.300 0.004 0.000 0.861 365 R HN 0.330 nan 8.270 nan 0.000 0.440 366 Q N 0.403 120.214 119.800 0.018 0.000 2.439 366 Q HA -0.127 4.216 4.340 0.006 0.000 0.211 366 Q C 1.759 177.766 176.000 0.012 0.000 0.978 366 Q CA 1.096 56.913 55.803 0.023 0.000 0.897 366 Q CB -0.067 28.698 28.738 0.044 0.000 0.956 366 Q HN 0.641 nan 8.270 nan 0.000 0.483 367 I N -4.985 115.589 120.570 0.006 0.000 3.941 367 I HA 0.434 4.608 4.170 0.006 0.000 0.335 367 I C 0.803 176.915 176.117 -0.007 0.000 1.402 367 I CA 0.391 61.688 61.300 -0.004 0.000 1.112 367 I CB 0.240 38.235 38.000 -0.008 0.000 1.043 367 I HN 0.063 nan 8.210 nan 0.000 0.395 368 G N 1.617 110.416 108.800 -0.003 0.000 2.147 368 G HA2 -0.175 3.789 3.960 0.006 0.000 0.244 368 G HA3 -0.175 3.789 3.960 0.006 0.000 0.244 368 G C 0.208 175.096 174.900 -0.020 0.000 1.005 368 G CA 0.044 45.145 45.100 0.003 0.000 0.713 368 G HN 0.974 nan 8.290 nan 0.000 0.515 369 A N -0.256 122.537 122.820 -0.046 0.000 2.292 369 A HA 0.656 4.980 4.320 0.006 0.000 0.319 369 A C -0.321 177.234 177.584 -0.050 0.000 1.206 369 A CA -0.148 51.839 52.037 -0.083 0.000 0.835 369 A CB 1.109 20.039 19.000 -0.117 0.000 1.164 369 A HN 0.280 nan 8.150 nan 0.000 0.505 370 D N 2.407 122.781 120.400 -0.045 0.000 2.443 370 D HA 0.403 5.047 4.640 0.006 0.000 0.221 370 D C -0.740 175.545 176.300 -0.025 0.000 1.097 370 D CA 0.062 54.050 54.000 -0.021 0.000 0.865 370 D CB 1.021 41.818 40.800 -0.005 0.000 1.034 370 D HN 0.145 nan 8.370 nan 0.000 0.511 371 V N 3.466 123.368 119.914 -0.020 0.000 2.432 371 V HA 0.228 4.352 4.120 0.006 0.000 0.271 371 V C 0.420 176.523 176.094 0.015 0.000 1.046 371 V CA -0.531 61.760 62.300 -0.015 0.000 0.945 371 V CB 1.265 33.074 31.823 -0.024 0.000 0.992 371 V HN 0.514 nan 8.190 nan 0.000 0.471 372 S N 6.660 122.375 115.700 0.026 0.000 2.474 372 S HA 0.472 4.946 4.470 0.006 0.000 0.276 372 S C -0.132 174.527 174.600 0.098 0.000 1.227 372 S CA -0.478 57.752 58.200 0.050 0.000 1.050 372 S CB 0.392 63.615 63.200 0.038 0.000 0.939 372 S HN 0.505 nan 8.310 nan 0.000 0.490 373 L N 4.521 125.830 121.223 0.144 0.000 2.283 373 L HA 0.332 4.675 4.340 0.006 0.000 0.287 373 L C -0.412 176.590 176.870 0.220 0.000 1.073 373 L CA -0.289 54.736 54.840 0.308 0.000 0.822 373 L CB 0.064 42.333 42.059 0.350 0.000 1.186 373 L HN 0.482 nan 8.230 nan 0.000 0.436 374 I N 3.784 124.443 120.570 0.148 0.000 2.361 374 I HA 0.259 4.433 4.170 0.006 0.000 0.282 374 I C 0.820 176.669 176.117 -0.447 0.000 1.075 374 I CA -0.138 61.117 61.300 -0.075 0.000 1.205 374 I CB 0.859 38.844 38.000 -0.024 0.000 1.406 374 I HN 0.508 nan 8.210 nan 0.000 0.481 375 G N 5.757 114.166 108.800 -0.651 0.000 2.320 375 G HA2 0.547 4.511 3.960 0.006 0.000 0.300 375 G HA3 0.547 4.511 3.960 0.006 0.000 0.300 375 G C -0.121 174.502 174.900 -0.461 0.000 1.126 375 G CA -0.206 44.262 45.100 -1.053 0.000 0.896 375 G HN 0.590 nan 8.290 nan 0.000 0.436 376 E N 1.255 121.233 120.200 -0.370 0.000 2.404 376 E HA 0.273 4.626 4.350 0.006 0.000 0.264 376 E C -0.519 176.007 176.600 -0.123 0.000 0.946 376 E CA -0.858 55.433 56.400 -0.183 0.000 0.806 376 E CB 1.942 31.570 29.700 -0.121 0.000 1.334 376 E HN 0.514 nan 8.360 nan 0.000 0.429 377 E N 1.040 121.197 120.200 -0.073 0.000 2.373 377 E HA -0.031 4.322 4.350 0.006 0.000 0.263 377 E C 0.590 177.173 176.600 -0.028 0.000 1.073 377 E CA 0.084 56.456 56.400 -0.047 0.000 0.894 377 E CB 0.908 30.587 29.700 -0.035 0.000 1.008 377 E HN 0.537 nan 8.360 nan 0.000 0.420 378 E N 1.362 121.551 120.200 -0.019 0.000 2.086 378 E HA -0.288 4.065 4.350 0.006 0.000 0.200 378 E C 1.864 178.482 176.600 0.030 0.000 1.012 378 E CA 2.034 58.437 56.400 0.003 0.000 0.812 378 E CB 0.052 29.745 29.700 -0.011 0.000 0.743 378 E HN 0.548 nan 8.360 nan 0.000 0.453 379 S N -0.432 115.272 115.700 0.007 0.000 2.399 379 S HA -0.142 4.332 4.470 0.006 0.000 0.231 379 S C 2.120 176.779 174.600 0.098 0.000 1.022 379 S CA 1.375 59.592 58.200 0.028 0.000 0.983 379 S CB -0.160 63.028 63.200 -0.020 0.000 0.803 379 S HN 0.195 nan 8.310 nan 0.000 0.480 380 S N 1.035 116.765 115.700 0.051 0.000 2.368 380 S HA 0.026 4.499 4.470 0.006 0.000 0.224 380 S C 1.819 176.452 174.600 0.055 0.000 1.029 380 S CA 0.939 59.166 58.200 0.045 0.000 0.988 380 S CB -0.495 62.709 63.200 0.006 0.000 0.838 380 S HN 0.472 nan 8.310 nan 0.000 0.462 381 I N 1.081 121.679 120.570 0.046 0.000 2.179 381 I HA -0.109 4.064 4.170 0.006 0.000 0.242 381 I C 2.195 178.340 176.117 0.048 0.000 1.088 381 I CA 1.404 62.725 61.300 0.034 0.000 1.357 381 I CB -1.745 36.273 38.000 0.029 0.000 1.051 381 I HN 0.491 nan 8.210 nan 0.000 0.409 382 Y N 2.199 122.477 120.300 -0.036 0.000 2.165 382 Y HA -0.250 4.304 4.550 0.006 0.000 0.286 382 Y C 2.532 178.416 175.900 -0.027 0.000 1.155 382 Y CA 2.228 60.301 58.100 -0.045 0.000 1.164 382 Y CB -0.217 38.213 38.460 -0.049 0.000 0.978 382 Y HN 0.095 nan 8.280 nan 0.000 0.513 383 A N 0.674 123.551 122.820 0.094 0.000 1.929 383 A HA -0.095 4.228 4.320 0.006 0.000 0.216 383 A C 2.262 179.820 177.584 -0.043 0.000 1.176 383 A CA 1.311 53.345 52.037 -0.004 0.000 0.628 383 A CB -0.557 18.521 19.000 0.130 0.000 0.816 383 A HN 0.552 nan 8.150 nan 0.000 0.444 384 R N -0.431 120.076 120.500 0.011 0.000 2.081 384 R HA -0.164 4.180 4.340 0.006 0.000 0.235 384 R C 2.455 178.848 176.300 0.155 0.000 1.131 384 R CA 1.750 57.900 56.100 0.084 0.000 0.960 384 R CB -0.344 30.019 30.300 0.106 0.000 0.856 384 R HN 0.679 nan 8.270 nan 0.000 0.436 385 Q N 0.108 119.899 119.800 -0.015 0.000 2.050 385 Q HA -0.160 4.184 4.340 0.006 0.000 0.202 385 Q C 2.179 178.182 176.000 0.005 0.000 0.980 385 Q CA 1.433 57.197 55.803 -0.064 0.000 0.840 385 Q CB -0.110 28.466 28.738 -0.271 0.000 0.898 385 Q HN 0.331 nan 8.270 nan 0.000 0.424 386 R N 0.512 120.899 120.500 -0.188 0.000 2.091 386 R HA -0.131 4.213 4.340 0.006 0.000 0.238 386 R C 1.301 177.596 176.300 -0.009 0.000 1.136 386 R CA 1.378 57.389 56.100 -0.148 0.000 0.959 386 R CB -0.068 30.064 30.300 -0.280 0.000 0.856 386 R HN 0.257 nan 8.270 nan 0.000 0.437 387 D N -1.289 119.118 120.400 0.012 0.000 2.349 387 D HA 0.077 4.721 4.640 0.006 0.000 0.215 387 D C 1.041 177.357 176.300 0.027 0.000 1.016 387 D CA 0.892 54.907 54.000 0.025 0.000 0.870 387 D CB 0.559 41.367 40.800 0.014 0.000 0.917 387 D HN 0.416 nan 8.370 nan 0.000 0.524 388 G N 1.443 110.285 108.800 0.069 0.000 2.143 388 G HA2 -0.352 3.612 3.960 0.006 0.000 0.248 388 G HA3 -0.352 3.612 3.960 0.006 0.000 0.248 388 G C 0.487 175.222 174.900 -0.275 0.000 0.991 388 G CA -0.294 44.708 45.100 -0.163 0.000 0.689 388 G HN 0.299 nan 8.290 nan 0.000 0.522 389 R N 0.087 120.583 120.500 -0.007 0.000 3.701 389 R HA 0.510 4.853 4.340 0.006 0.000 0.210 389 R C -0.157 176.208 176.300 0.108 0.000 1.598 389 R CA 0.204 56.298 56.100 -0.010 0.000 1.427 389 R CB -0.531 29.788 30.300 0.032 0.000 1.339 389 R HN 0.557 nan 8.270 nan 0.000 0.720 390 F N -3.885 116.044 119.950 -0.036 0.000 2.693 390 F HA 0.531 5.062 4.527 0.006 0.000 0.309 390 F C 0.431 176.203 175.800 -0.047 0.000 1.129 390 F CA -1.234 56.743 58.000 -0.038 0.000 0.948 390 F CB 0.595 39.570 39.000 -0.042 0.000 1.315 390 F HN 0.018 nan 8.300 nan 0.000 0.447 391 G N 0.912 109.817 108.800 0.175 0.000 2.564 391 G HA2 0.352 4.316 3.960 0.006 0.000 0.212 391 G HA3 0.352 4.316 3.960 0.006 0.000 0.212 391 G C -0.117 174.892 174.900 0.182 0.000 1.199 391 G CA -0.072 45.071 45.100 0.072 0.000 0.832 391 G HN 0.494 nan 8.290 nan 0.000 0.565 392 M N 0.791 120.483 119.600 0.153 0.000 2.457 392 M HA 0.551 5.034 4.480 0.006 0.000 0.300 392 M C -1.318 174.959 176.300 -0.039 0.000 1.141 392 M CA -0.594 54.734 55.300 0.047 0.000 0.901 392 M CB 2.791 35.343 32.600 -0.080 0.000 1.687 392 M HN 0.268 nan 8.290 nan 0.000 0.449 393 I N -1.888 118.573 120.570 -0.181 0.000 2.865 393 I HA 0.623 4.796 4.170 0.006 0.000 0.302 393 I C -1.130 174.846 176.117 -0.234 0.000 1.140 393 I CA -0.928 60.215 61.300 -0.261 0.000 1.021 393 I CB 1.799 39.493 38.000 -0.510 0.000 1.233 393 I HN 0.432 nan 8.210 nan 0.000 0.427 394 F N 2.764 122.709 119.950 -0.008 0.000 2.471 394 F HA 0.414 4.945 4.527 0.006 0.000 0.353 394 F C 0.467 176.326 175.800 0.098 0.000 1.113 394 F CA 0.856 58.874 58.000 0.031 0.000 1.262 394 F CB 0.351 39.365 39.000 0.023 0.000 1.146 394 F HN 0.578 nan 8.300 nan 0.000 0.578 395 H N 2.044 121.219 119.070 0.175 0.000 2.966 395 H HA 0.698 5.258 4.556 0.006 0.000 0.330 395 H C -1.234 174.146 175.328 0.087 0.000 1.292 395 H CA -1.341 54.781 56.048 0.123 0.000 1.127 395 H CB 1.728 31.565 29.762 0.125 0.000 1.863 395 H HN 0.642 nan 8.280 nan 0.000 0.543 396 R N -0.218 120.100 120.500 -0.304 0.000 2.716 396 R HA 0.524 4.868 4.340 0.006 0.000 0.271 396 R C -0.973 175.034 176.300 -0.487 0.000 1.028 396 R CA -0.578 55.347 56.100 -0.292 0.000 0.883 396 R CB 1.042 31.301 30.300 -0.068 0.000 1.250 396 R HN 0.711 nan 8.270 nan 0.000 0.465 397 T N -2.781 111.440 114.554 -0.555 0.000 2.852 397 T HA 0.330 4.683 4.350 0.006 0.000 0.281 397 T C 0.075 174.728 174.700 -0.079 0.000 0.993 397 T CA -0.572 61.024 62.100 -0.840 0.000 0.933 397 T CB 0.662 68.964 68.868 -0.944 0.000 1.187 397 T HN 0.665 nan 8.240 nan 0.000 0.559 398 W N 0.299 121.533 121.300 -0.109 0.000 3.103 398 W HA 0.506 5.170 4.660 0.005 0.000 0.325 398 W C 1.341 177.889 176.519 0.048 0.000 1.170 398 W CA 0.060 57.360 57.345 -0.075 0.000 1.712 398 W CB -1.332 28.006 29.460 -0.203 0.000 1.068 398 W HN 1.390 nan 8.180 nan 0.000 0.592 399 G N 1.019 109.991 108.800 0.287 0.000 2.782 399 G HA2 0.097 4.060 3.960 0.006 0.000 0.228 399 G HA3 0.097 4.060 3.960 0.006 0.000 0.228 399 G C -0.073 175.007 174.900 0.299 0.000 1.372 399 G CA -0.619 44.627 45.100 0.242 0.000 0.862 399 G HN 0.433 nan 8.290 nan 0.000 0.547 400 A N 0.487 123.420 122.820 0.190 0.000 2.407 400 A HA 0.719 5.043 4.320 0.006 0.000 0.248 400 A C -0.508 177.038 177.584 -0.064 0.000 1.082 400 A CA -0.186 51.898 52.037 0.078 0.000 0.785 400 A CB 0.643 19.743 19.000 0.166 0.000 1.020 400 A HN 0.773 nan 8.150 nan 0.000 0.489 401 P HA 0.082 nan 4.420 nan 0.000 0.257 401 P C 0.133 177.341 177.300 -0.154 0.000 1.325 401 P CA 0.593 63.362 63.100 -0.550 0.000 0.850 401 P CB -0.110 30.944 31.700 -1.076 0.000 1.324 402 Y N -0.030 120.326 120.300 0.092 0.000 2.314 402 Y HA -0.004 4.549 4.550 0.006 0.000 0.293 402 Y C 0.884 176.847 175.900 0.104 0.000 1.129 402 Y CA 0.539 58.758 58.100 0.199 0.000 1.201 402 Y CB -0.428 38.341 38.460 0.515 0.000 0.999 402 Y HN -0.061 nan 8.280 nan 0.000 0.541 403 D N 0.870 121.416 120.400 0.243 0.000 2.249 403 D HA 0.127 4.771 4.640 0.006 0.000 0.246 403 D C -1.635 174.552 176.300 -0.188 0.000 1.114 403 D CA -1.890 52.106 54.000 -0.007 0.000 0.854 403 D CB 1.357 42.174 40.800 0.027 0.000 1.132 403 D HN 0.096 nan 8.370 nan 0.000 0.461 404 P HA -0.023 nan 4.420 nan 0.000 0.252 404 P C 1.168 178.432 177.300 -0.061 0.000 1.211 404 P CA 0.373 63.074 63.100 -0.665 0.000 0.824 404 P CB 0.304 31.346 31.700 -1.097 0.000 1.077 405 H N 0.952 120.067 119.070 0.074 0.000 2.353 405 H HA 0.051 4.611 4.556 0.006 0.000 0.300 405 H C 1.463 176.960 175.328 0.282 0.000 1.090 405 H CA 1.788 57.984 56.048 0.246 0.000 1.327 405 H CB -0.767 29.122 29.762 0.212 0.000 1.383 405 H HN 0.024 nan 8.280 nan 0.000 0.508 406 A N 0.758 123.179 122.820 -0.665 0.000 1.935 406 A HA 0.005 4.329 4.320 0.006 0.000 0.214 406 A C 2.392 180.109 177.584 0.221 0.000 1.178 406 A CA 0.496 52.480 52.037 -0.088 0.000 0.640 406 A CB -1.122 18.056 19.000 0.297 0.000 0.825 406 A HN 0.395 nan 8.150 nan 0.000 0.447 407 F N 0.808 120.699 119.950 -0.098 0.000 2.091 407 F HA -0.209 4.322 4.527 0.007 0.000 0.299 407 F C 1.994 177.719 175.800 -0.124 0.000 1.103 407 F CA 1.812 59.510 58.000 -0.503 0.000 1.228 407 F CB -0.067 38.705 39.000 -0.379 0.000 0.984 407 F HN 0.132 nan 8.300 nan 0.000 0.477 408 L N -1.065 120.273 121.223 0.192 0.000 2.056 408 L HA -0.230 4.114 4.340 0.006 0.000 0.207 408 L C 2.724 179.672 176.870 0.129 0.000 1.078 408 L CA 1.555 56.516 54.840 0.200 0.000 0.749 408 L CB -1.073 41.182 42.059 0.328 0.000 0.901 408 L HN 0.217 nan 8.230 nan 0.000 0.433 409 S N 0.021 115.819 115.700 0.164 0.000 2.365 409 S HA -0.232 4.242 4.470 0.006 0.000 0.225 409 S C 2.243 176.931 174.600 0.145 0.000 1.039 409 S CA 1.998 60.305 58.200 0.179 0.000 1.033 409 S CB -0.244 63.095 63.200 0.231 0.000 0.887 409 S HN 0.599 nan 8.310 nan 0.000 0.447 410 S N 0.849 116.646 115.700 0.162 0.000 2.474 410 S HA -0.009 4.465 4.470 0.006 0.000 0.235 410 S C 1.857 176.483 174.600 0.045 0.000 0.997 410 S CA 1.073 59.376 58.200 0.171 0.000 0.949 410 S CB -0.674 62.831 63.200 0.509 0.000 0.766 410 S HN 0.627 nan 8.310 nan 0.000 0.517 411 M N 0.731 120.335 119.600 0.006 0.000 2.435 411 M HA -0.038 4.446 4.480 0.006 0.000 0.262 411 M C 2.108 178.553 176.300 0.241 0.000 1.065 411 M CA 1.243 56.600 55.300 0.095 0.000 1.076 411 M CB -0.384 32.270 32.600 0.090 0.000 1.403 411 M HN 0.343 nan 8.290 nan 0.000 0.454 412 R N -0.426 120.181 120.500 0.179 0.000 2.300 412 R HA 0.159 4.502 4.340 0.006 0.000 0.199 412 R C 0.034 176.374 176.300 0.068 0.000 0.920 412 R CA 0.029 56.269 56.100 0.234 0.000 1.046 412 R CB 0.230 30.609 30.300 0.130 0.000 0.984 412 R HN 0.128 nan 8.270 nan 0.000 0.493 413 V N 3.697 123.534 119.914 -0.128 0.000 2.385 413 V HA 0.185 4.309 4.120 0.006 0.000 0.269 413 V C -2.229 173.419 176.094 -0.743 0.000 1.043 413 V CA -2.127 59.922 62.300 -0.420 0.000 0.906 413 V CB 1.235 32.740 31.823 -0.529 0.000 0.995 413 V HN -0.088 nan 8.190 nan 0.000 0.467 414 P HA 0.281 nan 4.420 nan 0.000 0.271 414 P C 0.528 177.572 177.300 -0.427 0.000 1.233 414 P CA 0.560 62.881 63.100 -1.298 0.000 0.764 414 P CB 1.064 32.227 31.700 -0.896 0.000 0.825 415 S N 0.046 115.648 115.700 -0.163 0.000 1.420 415 S HA -0.094 4.379 4.470 0.006 0.000 0.249 415 S C 0.333 175.012 174.600 0.132 0.000 0.895 415 S CA 0.064 58.275 58.200 0.018 0.000 1.088 415 S CB -1.330 61.882 63.200 0.021 0.000 1.245 415 S HN 0.587 nan 8.310 nan 0.000 0.510 416 H N 1.085 120.135 119.070 -0.033 0.000 2.562 416 H HA 0.695 5.254 4.556 0.006 0.000 0.352 416 H C 1.285 176.663 175.328 0.083 0.000 1.125 416 H CA 0.545 56.603 56.048 0.017 0.000 1.379 416 H CB 0.537 30.335 29.762 0.060 0.000 1.464 416 H HN 0.295 nan 8.280 nan 0.000 0.563 417 A N 2.505 125.369 122.820 0.075 0.000 1.917 417 A HA -0.210 4.113 4.320 0.006 0.000 0.219 417 A C 1.821 179.505 177.584 0.167 0.000 1.182 417 A CA 2.043 54.098 52.037 0.029 0.000 0.633 417 A CB -0.296 18.467 19.000 -0.395 0.000 0.819 417 A HN 0.807 nan 8.150 nan 0.000 0.448 418 D N -1.436 119.072 120.400 0.180 0.000 2.117 418 D HA -0.114 4.529 4.640 0.006 0.000 0.198 418 D C 1.705 178.139 176.300 0.225 0.000 0.982 418 D CA 1.288 55.432 54.000 0.239 0.000 0.828 418 D CB -0.339 40.575 40.800 0.192 0.000 0.967 418 D HN 0.502 nan 8.370 nan 0.000 0.464 419 F N 2.416 122.423 119.950 0.095 0.000 2.065 419 F HA -0.258 4.272 4.527 0.006 0.000 0.298 419 F C 2.488 178.318 175.800 0.049 0.000 1.112 419 F CA 1.561 59.597 58.000 0.061 0.000 1.212 419 F CB -0.089 38.941 39.000 0.049 0.000 0.975 419 F HN -0.184 nan 8.300 nan 0.000 0.476 420 Q N 0.549 120.532 119.800 0.305 0.000 2.061 420 Q HA -0.188 4.155 4.340 0.006 0.000 0.204 420 Q C 2.520 178.499 176.000 -0.035 0.000 0.984 420 Q CA 1.653 57.530 55.803 0.122 0.000 0.846 420 Q CB -1.254 27.601 28.738 0.196 0.000 0.902 420 Q HN 0.570 nan 8.270 nan 0.000 0.421 421 A N 0.887 123.772 122.820 0.109 0.000 2.019 421 A HA -0.185 4.138 4.320 0.006 0.000 0.219 421 A C 1.860 179.380 177.584 -0.107 0.000 1.164 421 A CA 1.291 53.352 52.037 0.040 0.000 0.644 421 A CB -0.305 18.790 19.000 0.157 0.000 0.805 421 A HN 0.394 nan 8.150 nan 0.000 0.449 422 Q N -0.957 118.768 119.800 -0.125 0.000 2.360 422 Q HA 0.036 4.379 4.340 0.006 0.000 0.202 422 Q C 1.433 177.297 176.000 -0.227 0.000 0.915 422 Q CA 0.009 55.712 55.803 -0.166 0.000 0.943 422 Q CB 0.202 28.864 28.738 -0.127 0.000 1.064 422 Q HN 0.556 nan 8.270 nan 0.000 0.511 423 Q N -0.593 119.044 119.800 -0.271 0.000 2.369 423 Q HA -0.039 4.305 4.340 0.006 0.000 0.206 423 Q C 1.700 177.586 176.000 -0.190 0.000 0.963 423 Q CA 1.118 56.742 55.803 -0.298 0.000 0.894 423 Q CB 0.059 28.628 28.738 -0.282 0.000 0.965 423 Q HN 0.429 nan 8.270 nan 0.000 0.475 424 G N -0.301 108.407 108.800 -0.154 0.000 2.985 424 G HA2 0.132 4.096 3.960 0.006 0.000 0.209 424 G HA3 0.132 4.096 3.960 0.006 0.000 0.209 424 G C 0.490 175.335 174.900 -0.092 0.000 1.165 424 G CA -0.259 44.773 45.100 -0.112 0.000 0.776 424 G HN 0.136 nan 8.290 nan 0.000 0.541 425 L N 1.175 122.338 121.223 -0.100 0.000 2.319 425 L HA 0.297 4.640 4.340 0.006 0.000 0.280 425 L C 1.903 178.738 176.870 -0.058 0.000 1.099 425 L CA -0.611 54.187 54.840 -0.071 0.000 0.828 425 L CB 1.476 43.493 42.059 -0.069 0.000 1.150 425 L HN 0.140 nan 8.230 nan 0.000 0.442 426 A N 2.698 125.495 122.820 -0.039 0.000 1.978 426 A HA -0.199 4.125 4.320 0.006 0.000 0.220 426 A C 1.428 178.999 177.584 -0.022 0.000 1.170 426 A CA 1.838 53.859 52.037 -0.028 0.000 0.636 426 A CB -0.403 18.587 19.000 -0.017 0.000 0.810 426 A HN 0.905 nan 8.150 nan 0.000 0.448 427 D N -1.168 119.222 120.400 -0.018 0.000 2.358 427 D HA 0.050 4.693 4.640 0.006 0.000 0.224 427 D C 1.176 177.469 176.300 -0.011 0.000 1.123 427 D CA 0.397 54.393 54.000 -0.007 0.000 0.833 427 D CB 0.062 40.866 40.800 0.007 0.000 0.946 427 D HN 0.281 nan 8.370 nan 0.000 0.505 428 K N 1.573 121.951 120.400 -0.037 0.000 2.063 428 K HA -0.067 4.256 4.320 0.006 0.000 0.208 428 K C -0.891 175.694 176.600 -0.024 0.000 1.048 428 K CA 1.201 57.456 56.287 -0.053 0.000 0.928 428 K CB -1.192 31.230 32.500 -0.131 0.000 0.713 428 K HN 0.123 nan 8.250 nan 0.000 0.442 429 P HA -0.146 nan 4.420 nan 0.000 0.215 429 P C 1.281 178.594 177.300 0.022 0.000 1.157 429 P CA 0.976 64.081 63.100 0.010 0.000 0.868 429 P CB -0.033 31.672 31.700 0.007 0.000 0.788 430 L N -0.693 120.541 121.223 0.017 0.000 2.046 430 L HA -0.144 4.200 4.340 0.006 0.000 0.208 430 L C 2.170 179.059 176.870 0.033 0.000 1.077 430 L CA 1.724 56.578 54.840 0.024 0.000 0.747 430 L CB -1.262 40.810 42.059 0.020 0.000 0.896 430 L HN -0.105 nan 8.230 nan 0.000 0.432 431 I N -0.422 120.170 120.570 0.036 0.000 2.163 431 I HA -0.308 3.866 4.170 0.006 0.000 0.243 431 I C 1.970 178.125 176.117 0.064 0.000 1.085 431 I CA 1.508 62.841 61.300 0.056 0.000 1.347 431 I CB -0.474 37.563 38.000 0.061 0.000 1.044 431 I HN 0.274 nan 8.210 nan 0.000 0.408 432 D N 0.518 120.955 120.400 0.062 0.000 2.144 432 D HA -0.182 4.461 4.640 0.006 0.000 0.200 432 D C 2.058 178.400 176.300 0.070 0.000 0.978 432 D CA 1.012 55.062 54.000 0.083 0.000 0.833 432 D CB -0.140 40.721 40.800 0.102 0.000 0.961 432 D HN 0.253 nan 8.370 nan 0.000 0.470 433 K N 0.954 121.386 120.400 0.054 0.000 2.057 433 K HA -0.133 4.190 4.320 0.006 0.000 0.207 433 K C 1.786 178.407 176.600 0.036 0.000 1.049 433 K CA 1.183 57.496 56.287 0.044 0.000 0.931 433 K CB 0.124 32.645 32.500 0.035 0.000 0.714 433 K HN 0.058 nan 8.250 nan 0.000 0.440 434 E N 0.380 120.598 120.200 0.030 0.000 2.106 434 E HA -0.160 4.193 4.350 0.006 0.000 0.192 434 E C 2.043 178.641 176.600 -0.003 0.000 0.984 434 E CA 1.211 57.615 56.400 0.007 0.000 0.806 434 E CB -0.086 29.617 29.700 0.007 0.000 0.750 434 E HN 0.374 nan 8.360 nan 0.000 0.458 435 I N 0.946 121.538 120.570 0.037 0.000 2.163 435 I HA -0.216 3.958 4.170 0.006 0.000 0.243 435 I C 2.589 178.744 176.117 0.063 0.000 1.085 435 I CA 1.295 62.630 61.300 0.058 0.000 1.347 435 I CB -0.604 37.462 38.000 0.110 0.000 1.044 435 I HN 0.169 nan 8.210 nan 0.000 0.408 436 G N 0.325 109.167 108.800 0.070 0.000 2.440 436 G HA2 -0.242 3.722 3.960 0.006 0.000 0.218 436 G HA3 -0.242 3.722 3.960 0.006 0.000 0.218 436 G C 1.517 176.459 174.900 0.070 0.000 1.154 436 G CA 0.732 45.881 45.100 0.082 0.000 0.767 436 G HN 0.432 nan 8.290 nan 0.000 0.552 437 E N -0.354 119.866 120.200 0.034 0.000 2.072 437 E HA -0.064 4.290 4.350 0.006 0.000 0.191 437 E C 2.569 179.157 176.600 -0.021 0.000 0.985 437 E CA 0.766 57.176 56.400 0.016 0.000 0.801 437 E CB -0.254 29.442 29.700 -0.006 0.000 0.750 437 E HN 0.236 nan 8.360 nan 0.000 0.452 438 V N 1.237 121.097 119.914 -0.091 0.000 2.392 438 V HA -0.213 3.910 4.120 0.006 0.000 0.249 438 V C 1.894 177.963 176.094 -0.042 0.000 1.059 438 V CA 1.309 63.473 62.300 -0.226 0.000 1.051 438 V CB -0.140 31.349 31.823 -0.555 0.000 0.658 438 V HN 0.244 nan 8.190 nan 0.000 0.455 439 L N -0.126 121.139 121.223 0.071 0.000 2.217 439 L HA 0.083 4.427 4.340 0.006 0.000 0.211 439 L C 2.329 179.293 176.870 0.157 0.000 1.107 439 L CA 2.144 57.062 54.840 0.129 0.000 0.783 439 L CB -1.505 40.694 42.059 0.233 0.000 0.919 439 L HN 0.450 nan 8.230 nan 0.000 0.442 440 A N -2.289 120.631 122.820 0.167 0.000 2.343 440 A HA 0.083 4.406 4.320 0.006 0.000 0.223 440 A C 1.220 178.923 177.584 0.198 0.000 1.214 440 A CA 0.070 52.225 52.037 0.196 0.000 0.900 440 A CB -0.155 18.956 19.000 0.184 0.000 0.942 440 A HN 0.242 nan 8.150 nan 0.000 0.507 441 T N 0.221 114.835 114.554 0.101 0.000 2.814 441 T HA 0.271 4.625 4.350 0.006 0.000 0.297 441 T C 1.257 175.933 174.700 -0.040 0.000 0.956 441 T CA 0.236 62.330 62.100 -0.009 0.000 1.123 441 T CB 0.241 68.968 68.868 -0.234 0.000 0.902 441 T HN 0.648 nan 8.240 nan 0.000 0.528 442 H N 2.152 121.223 119.070 0.002 0.000 2.423 442 H HA 0.110 4.670 4.556 0.006 0.000 0.297 442 H C 0.881 176.197 175.328 -0.021 0.000 1.075 442 H CA 0.443 56.493 56.048 0.002 0.000 1.342 442 H CB 0.082 29.853 29.762 0.015 0.000 1.395 442 H HN 0.411 nan 8.280 nan 0.000 0.530 443 D N 1.114 121.209 120.400 -0.509 0.000 2.352 443 D HA -0.042 4.601 4.640 0.006 0.000 0.245 443 D C 1.007 177.183 176.300 -0.206 0.000 1.224 443 D CA -0.048 53.773 54.000 -0.299 0.000 0.879 443 D CB 0.906 41.477 40.800 -0.381 0.000 1.057 443 D HN 0.368 nan 8.370 nan 0.000 0.491 444 E N 2.220 122.352 120.200 -0.113 0.000 2.110 444 E HA -0.157 4.197 4.350 0.006 0.000 0.193 444 E C 1.385 177.949 176.600 -0.061 0.000 0.988 444 E CA 1.585 57.934 56.400 -0.085 0.000 0.804 444 E CB 0.010 29.698 29.700 -0.021 0.000 0.745 444 E HN 0.458 nan 8.360 nan 0.000 0.458 445 T N 0.132 114.657 114.554 -0.049 0.000 2.746 445 T HA -0.203 4.151 4.350 0.006 0.000 0.267 445 T C 1.716 176.385 174.700 -0.051 0.000 1.039 445 T CA 1.570 63.654 62.100 -0.027 0.000 1.142 445 T CB -0.309 68.546 68.868 -0.021 0.000 0.866 445 T HN 0.191 nan 8.240 nan 0.000 0.444 446 Q N 1.175 120.916 119.800 -0.099 0.000 2.123 446 Q HA 0.068 4.411 4.340 0.006 0.000 0.199 446 Q C 2.266 178.174 176.000 -0.154 0.000 0.966 446 Q CA 1.326 57.059 55.803 -0.116 0.000 0.845 446 Q CB -0.266 28.380 28.738 -0.152 0.000 0.907 446 Q HN 0.398 nan 8.270 nan 0.000 0.439 447 R N -0.259 120.118 120.500 -0.205 0.000 2.096 447 R HA -0.214 4.130 4.340 0.006 0.000 0.240 447 R C 2.189 178.345 176.300 -0.241 0.000 1.139 447 R CA 2.142 58.056 56.100 -0.311 0.000 0.952 447 R CB -0.115 29.952 30.300 -0.389 0.000 0.854 447 R HN 0.444 nan 8.270 nan 0.000 0.436 448 Q N -0.766 118.996 119.800 -0.063 0.000 2.119 448 Q HA -0.082 4.262 4.340 0.006 0.000 0.201 448 Q C 2.077 178.122 176.000 0.075 0.000 0.972 448 Q CA 1.394 57.259 55.803 0.102 0.000 0.847 448 Q CB -0.014 28.827 28.738 0.171 0.000 0.903 448 Q HN 0.437 nan 8.270 nan 0.000 0.433 449 A N 0.661 123.486 122.820 0.009 0.000 1.930 449 A HA -0.135 4.188 4.320 0.006 0.000 0.217 449 A C 2.008 179.594 177.584 0.002 0.000 1.175 449 A CA 0.997 53.043 52.037 0.014 0.000 0.627 449 A CB -0.511 18.484 19.000 -0.009 0.000 0.815 449 A HN 0.276 nan 8.150 nan 0.000 0.443 450 L N -2.273 118.910 121.223 -0.066 0.000 2.072 450 L HA -0.153 4.190 4.340 0.006 0.000 0.205 450 L C 2.529 179.366 176.870 -0.054 0.000 1.079 450 L CA 1.221 56.004 54.840 -0.095 0.000 0.752 450 L CB -0.569 41.368 42.059 -0.203 0.000 0.906 450 L HN 0.498 nan 8.230 nan 0.000 0.436 451 Y N -0.249 120.032 120.300 -0.032 0.000 2.165 451 Y HA -0.321 4.233 4.550 0.006 0.000 0.286 451 Y C 2.919 178.855 175.900 0.060 0.000 1.155 451 Y CA 1.266 59.371 58.100 0.008 0.000 1.164 451 Y CB -0.165 38.273 38.460 -0.037 0.000 0.978 451 Y HN 0.096 nan 8.280 nan 0.000 0.513 452 R N 0.522 121.145 120.500 0.205 0.000 2.091 452 R HA -0.223 4.120 4.340 0.006 0.000 0.238 452 R C 1.745 178.118 176.300 0.123 0.000 1.136 452 R CA 2.237 58.424 56.100 0.146 0.000 0.959 452 R CB -0.388 29.976 30.300 0.106 0.000 0.856 452 R HN 0.325 nan 8.270 nan 0.000 0.437 453 D N -0.285 120.174 120.400 0.098 0.000 2.103 453 D HA -0.087 4.556 4.640 0.006 0.000 0.199 453 D C 1.895 178.261 176.300 0.110 0.000 0.978 453 D CA 1.287 55.338 54.000 0.085 0.000 0.829 453 D CB 0.080 40.912 40.800 0.054 0.000 0.981 453 D HN 0.281 nan 8.370 nan 0.000 0.464 454 I N 0.059 120.707 120.570 0.130 0.000 2.142 454 I HA -0.225 3.949 4.170 0.006 0.000 0.240 454 I C 2.310 178.550 176.117 0.204 0.000 1.078 454 I CA 0.761 62.158 61.300 0.161 0.000 1.343 454 I CB -0.213 37.901 38.000 0.190 0.000 1.046 454 I HN 0.102 nan 8.210 nan 0.000 0.405 455 L N -0.135 121.231 121.223 0.238 0.000 2.093 455 L HA -0.173 4.170 4.340 0.006 0.000 0.208 455 L C 2.564 179.559 176.870 0.209 0.000 1.085 455 L CA 1.368 56.358 54.840 0.250 0.000 0.755 455 L CB -0.851 41.365 42.059 0.261 0.000 0.904 455 L HN 0.274 nan 8.230 nan 0.000 0.435 456 T N -0.893 113.761 114.554 0.168 0.000 2.857 456 T HA -0.119 4.234 4.350 0.006 0.000 0.266 456 T C 2.049 176.850 174.700 0.170 0.000 1.048 456 T CA 0.957 63.151 62.100 0.157 0.000 1.139 456 T CB -0.079 68.857 68.868 0.114 0.000 0.874 456 T HN 0.263 nan 8.240 nan 0.000 0.455 457 R N 0.551 121.136 120.500 0.141 0.000 2.073 457 R HA 0.061 4.405 4.340 0.006 0.000 0.234 457 R C 2.443 178.817 176.300 0.124 0.000 1.134 457 R CA 1.074 57.242 56.100 0.112 0.000 0.952 457 R CB -0.551 29.804 30.300 0.091 0.000 0.850 457 R HN 0.343 nan 8.270 nan 0.000 0.433 458 L N -0.770 120.554 121.223 0.169 0.000 2.079 458 L HA -0.224 4.119 4.340 0.006 0.000 0.210 458 L C 2.477 179.464 176.870 0.195 0.000 1.081 458 L CA 1.443 56.399 54.840 0.193 0.000 0.752 458 L CB -0.538 41.702 42.059 0.301 0.000 0.896 458 L HN 0.283 nan 8.230 nan 0.000 0.433 459 H N 0.239 119.378 119.070 0.115 0.000 2.299 459 H HA -0.161 4.398 4.556 0.006 0.000 0.302 459 H C 1.892 177.245 175.328 0.042 0.000 1.078 459 H CA 1.910 58.007 56.048 0.081 0.000 1.323 459 H CB 0.094 29.902 29.762 0.076 0.000 1.381 459 H HN 0.190 nan 8.280 nan 0.000 0.498 460 D N 0.150 120.612 120.400 0.103 0.000 2.219 460 D HA -0.095 4.549 4.640 0.006 0.000 0.205 460 D C 1.468 177.746 176.300 -0.036 0.000 0.970 460 D CA 0.759 54.766 54.000 0.012 0.000 0.851 460 D CB -0.018 40.824 40.800 0.069 0.000 0.943 460 D HN 0.492 nan 8.370 nan 0.000 0.488 461 E N 0.088 120.277 120.200 -0.018 0.000 2.502 461 E HA 0.169 4.522 4.350 0.006 0.000 0.194 461 E C 0.676 177.224 176.600 -0.086 0.000 1.062 461 E CA 0.167 56.543 56.400 -0.041 0.000 0.867 461 E CB 0.191 29.874 29.700 -0.030 0.000 0.888 461 E HN 0.140 nan 8.360 nan 0.000 0.510 462 A N 0.532 123.281 122.820 -0.119 0.000 2.745 462 A HA -0.216 4.107 4.320 0.006 0.000 0.296 462 A C 1.566 179.050 177.584 -0.168 0.000 1.500 462 A CA 0.716 52.660 52.037 -0.155 0.000 0.766 462 A CB -2.304 16.603 19.000 -0.156 0.000 1.030 462 A HN 0.158 nan 8.150 nan 0.000 0.489 463 V N -1.999 117.789 119.914 -0.210 0.000 2.515 463 V HA -0.101 4.023 4.120 0.006 0.000 0.250 463 V C 1.284 177.008 176.094 -0.618 0.000 1.058 463 V CA 2.060 64.101 62.300 -0.432 0.000 1.064 463 V CB -0.599 30.871 31.823 -0.588 0.000 0.675 463 V HN 0.657 nan 8.190 nan 0.000 0.461 464 Y N -1.583 118.702 120.300 -0.024 0.000 2.567 464 Y HA 0.644 5.198 4.550 0.006 0.000 0.333 464 Y C -0.124 175.733 175.900 -0.072 0.000 1.106 464 Y CA -1.167 56.917 58.100 -0.028 0.000 1.157 464 Y CB 1.539 39.983 38.460 -0.027 0.000 1.277 464 Y HN -0.144 nan 8.280 nan 0.000 0.490 465 L N 4.402 125.677 121.223 0.087 0.000 2.384 465 L HA 0.501 4.845 4.340 0.006 0.000 0.261 465 L C -2.828 174.039 176.870 -0.006 0.000 1.024 465 L CA -2.034 52.802 54.840 -0.006 0.000 0.899 465 L CB 1.200 43.228 42.059 -0.053 0.000 1.243 465 L HN 0.360 nan 8.230 nan 0.000 0.449 466 P HA 0.176 nan 4.420 nan 0.000 0.268 466 P C 0.243 177.464 177.300 -0.132 0.000 1.204 466 P CA 0.222 63.264 63.100 -0.096 0.000 0.768 466 P CB 1.301 32.938 31.700 -0.104 0.000 0.842 467 I N 0.448 120.924 120.570 -0.158 0.000 3.345 467 I HA 0.067 4.241 4.170 0.006 0.000 0.258 467 I C 0.814 176.794 176.117 -0.229 0.000 1.134 467 I CA 0.647 61.863 61.300 -0.141 0.000 1.457 467 I CB 0.218 38.181 38.000 -0.061 0.000 1.425 467 I HN 0.386 nan 8.210 nan 0.000 0.461 468 S N -1.281 114.253 115.700 -0.277 0.000 2.671 468 S HA 0.544 5.017 4.470 0.006 0.000 0.277 468 S C -1.499 172.830 174.600 -0.451 0.000 1.165 468 S CA -0.679 57.299 58.200 -0.370 0.000 0.822 468 S CB 1.453 64.535 63.200 -0.196 0.000 1.150 468 S HN 0.040 nan 8.310 nan 0.000 0.479 469 Y N 1.357 121.617 120.300 -0.066 0.000 2.335 469 Y HA 0.618 5.171 4.550 0.005 0.000 0.339 469 Y C 0.314 176.168 175.900 -0.076 0.000 0.987 469 Y CA -1.332 56.725 58.100 -0.072 0.000 1.140 469 Y CB 0.599 39.025 38.460 -0.057 0.000 1.173 469 Y HN 0.787 nan 8.280 nan 0.000 0.486 470 I N -0.826 119.776 120.570 0.052 0.000 2.793 470 I HA 0.820 4.994 4.170 0.006 0.000 0.313 470 I C -0.046 176.043 176.117 -0.047 0.000 0.998 470 I CA -0.514 60.768 61.300 -0.030 0.000 1.140 470 I CB 1.733 39.692 38.000 -0.068 0.000 1.327 470 I HN 0.319 nan 8.210 nan 0.000 0.491 471 S N 2.922 118.559 115.700 -0.105 0.000 2.648 471 S HA 0.645 5.119 4.470 0.006 0.000 0.305 471 S C -0.371 174.103 174.600 -0.210 0.000 1.094 471 S CA -0.639 57.468 58.200 -0.154 0.000 0.983 471 S CB 1.397 64.500 63.200 -0.161 0.000 1.101 471 S HN 0.731 nan 8.310 nan 0.000 0.514 472 M N 2.740 122.173 119.600 -0.279 0.000 2.242 472 M HA 0.400 4.883 4.480 0.006 0.000 0.344 472 M C -1.031 175.039 176.300 -0.384 0.000 1.140 472 M CA 0.613 55.700 55.300 -0.356 0.000 1.160 472 M CB 0.147 32.492 32.600 -0.424 0.000 1.491 472 M HN 0.482 nan 8.290 nan 0.000 0.459 473 M N 4.780 124.121 119.600 -0.432 0.000 2.263 473 M HA 0.541 5.024 4.480 0.006 0.000 0.295 473 M C -1.500 174.616 176.300 -0.306 0.000 1.028 473 M CA -0.746 54.315 55.300 -0.397 0.000 0.921 473 M CB 1.136 33.376 32.600 -0.599 0.000 1.601 473 M HN 0.358 nan 8.290 nan 0.000 0.440 474 V N 3.195 123.063 119.914 -0.076 0.000 2.656 474 V HA 0.729 4.853 4.120 0.006 0.000 0.307 474 V C -0.524 175.608 176.094 0.064 0.000 1.051 474 V CA -0.741 61.545 62.300 -0.023 0.000 0.893 474 V CB 2.729 34.579 31.823 0.045 0.000 0.999 474 V HN 0.714 nan 8.190 nan 0.000 0.426 475 V N 3.734 123.608 119.914 -0.067 0.000 2.588 475 V HA 0.829 4.952 4.120 0.006 0.000 0.304 475 V C -0.268 175.749 176.094 -0.128 0.000 1.042 475 V CA -0.280 61.867 62.300 -0.255 0.000 0.877 475 V CB 2.192 33.542 31.823 -0.789 0.000 0.996 475 V HN 1.059 nan 8.190 nan 0.000 0.425 476 S N 3.254 119.125 115.700 0.286 0.000 2.579 476 S HA 0.622 5.096 4.470 0.006 0.000 0.272 476 S C -1.052 173.836 174.600 0.480 0.000 1.141 476 S CA -1.230 57.242 58.200 0.453 0.000 0.843 476 S CB 1.745 65.131 63.200 0.309 0.000 1.122 476 S HN 0.537 nan 8.310 nan 0.000 0.468 477 K N 1.447 122.018 120.400 0.285 0.000 2.451 477 K HA 0.179 4.503 4.320 0.006 0.000 0.280 477 K C -1.842 174.818 176.600 0.099 0.000 1.020 477 K CA -1.635 54.718 56.287 0.109 0.000 1.008 477 K CB 0.205 32.720 32.500 0.025 0.000 0.917 477 K HN 0.345 nan 8.250 nan 0.000 0.478 478 P HA -0.272 nan 4.420 nan 0.000 0.217 478 P C 0.898 178.172 177.300 -0.043 0.000 1.148 478 P CA 1.318 64.418 63.100 -0.001 0.000 0.828 478 P CB 0.103 31.793 31.700 -0.016 0.000 0.783 479 E N 0.054 120.241 120.200 -0.023 0.000 2.265 479 E HA -0.161 4.193 4.350 0.006 0.000 0.196 479 E C 1.546 178.133 176.600 -0.022 0.000 0.996 479 E CA 0.935 57.319 56.400 -0.027 0.000 0.832 479 E CB -1.056 28.632 29.700 -0.021 0.000 0.756 479 E HN 0.272 nan 8.360 nan 0.000 0.491 480 L N 0.666 121.885 121.223 -0.006 0.000 2.478 480 L HA 0.135 4.478 4.340 0.006 0.000 0.223 480 L C 1.340 178.192 176.870 -0.030 0.000 1.140 480 L CA 0.415 55.257 54.840 0.004 0.000 0.842 480 L CB -0.757 41.330 42.059 0.047 0.000 0.953 480 L HN 0.420 nan 8.230 nan 0.000 0.452 481 G N 0.738 109.480 108.800 -0.096 0.000 2.741 481 G HA2 -0.336 3.627 3.960 0.006 0.000 0.222 481 G HA3 -0.336 3.627 3.960 0.006 0.000 0.222 481 G C -0.275 174.507 174.900 -0.197 0.000 1.364 481 G CA -0.203 44.803 45.100 -0.156 0.000 0.866 481 G HN 0.387 nan 8.290 nan 0.000 0.555 482 N N -0.085 118.523 118.700 -0.154 0.000 2.454 482 N HA 0.299 5.042 4.740 0.006 0.000 0.260 482 N C 0.470 175.971 175.510 -0.015 0.000 1.218 482 N CA -0.079 52.944 53.050 -0.045 0.000 0.904 482 N CB 0.144 38.620 38.487 -0.018 0.000 1.065 482 N HN 0.549 nan 8.380 nan 0.000 0.462 483 I N 5.258 125.838 120.570 0.018 0.000 2.321 483 I HA 0.339 4.513 4.170 0.006 0.000 0.291 483 I C -1.965 174.015 176.117 -0.228 0.000 0.998 483 I CA -2.287 58.986 61.300 -0.046 0.000 1.227 483 I CB 0.780 38.805 38.000 0.042 0.000 1.368 483 I HN 0.511 nan 8.210 nan 0.000 0.466 484 P HA 0.276 nan 4.420 nan 0.000 0.276 484 P C -1.321 175.792 177.300 -0.313 0.000 1.261 484 P CA -0.228 62.705 63.100 -0.278 0.000 0.800 484 P CB 0.589 32.228 31.700 -0.102 0.000 1.066 485 Y N -0.619 119.753 120.300 0.121 0.000 2.342 485 Y HA 0.515 5.068 4.550 0.005 0.000 0.334 485 Y C 0.994 176.941 175.900 0.079 0.000 1.067 485 Y CA -1.253 56.945 58.100 0.163 0.000 1.128 485 Y CB 1.230 39.785 38.460 0.159 0.000 1.200 485 Y HN 0.354 nan 8.280 nan 0.000 0.464 486 A N 4.447 127.389 122.820 0.204 0.000 2.388 486 A HA 0.285 4.608 4.320 0.006 0.000 0.257 486 A C -1.668 176.025 177.584 0.181 0.000 1.095 486 A CA -1.291 50.821 52.037 0.125 0.000 0.791 486 A CB 0.164 19.189 19.000 0.041 0.000 1.029 486 A HN 0.657 nan 8.150 nan 0.000 0.489 487 P HA -0.111 nan 4.420 nan 0.000 0.216 487 P C 0.125 177.615 177.300 0.316 0.000 1.153 487 P CA 1.046 64.277 63.100 0.218 0.000 0.858 487 P CB -0.044 31.748 31.700 0.152 0.000 0.789 488 I N -0.362 120.370 120.570 0.270 0.000 2.396 488 I HA 0.076 4.250 4.170 0.006 0.000 0.289 488 I C 1.606 177.835 176.117 0.188 0.000 1.056 488 I CA -0.462 60.952 61.300 0.189 0.000 1.365 488 I CB 1.214 39.289 38.000 0.125 0.000 1.407 488 I HN -0.060 nan 8.210 nan 0.000 0.509 489 A N 4.733 127.674 122.820 0.202 0.000 1.948 489 A HA -0.210 4.114 4.320 0.006 0.000 0.220 489 A C 2.094 179.802 177.584 0.206 0.000 1.177 489 A CA 2.450 54.605 52.037 0.197 0.000 0.636 489 A CB -0.843 18.268 19.000 0.185 0.000 0.815 489 A HN 0.808 nan 8.150 nan 0.000 0.449 490 T N -2.204 112.475 114.554 0.208 0.000 3.129 490 T HA 0.217 4.571 4.350 0.006 0.000 0.251 490 T C 0.394 175.190 174.700 0.160 0.000 1.117 490 T CA 0.210 62.426 62.100 0.193 0.000 1.034 490 T CB -0.117 68.855 68.868 0.175 0.000 0.968 490 T HN 0.557 nan 8.240 nan 0.000 0.526 491 E N 0.515 120.788 120.200 0.121 0.000 2.227 491 E HA 0.649 5.002 4.350 0.006 0.000 0.268 491 E C -0.785 175.755 176.600 -0.100 0.000 0.990 491 E CA -0.862 55.572 56.400 0.057 0.000 0.856 491 E CB 1.659 31.399 29.700 0.066 0.000 1.159 491 E HN 0.342 nan 8.360 nan 0.000 0.401 492 I N 2.663 123.091 120.570 -0.238 0.000 2.447 492 I HA 0.219 4.393 4.170 0.006 0.000 0.287 492 I C -2.175 173.566 176.117 -0.626 0.000 1.023 492 I CA -2.025 58.850 61.300 -0.709 0.000 1.083 492 I CB 2.232 39.605 38.000 -1.045 0.000 1.245 492 I HN 0.262 nan 8.210 nan 0.000 0.434 493 P HA 0.170 nan 4.420 nan 0.000 0.212 493 P C 0.671 177.864 177.300 -0.177 0.000 1.816 493 P CA -0.176 62.795 63.100 -0.215 0.000 0.944 493 P CB -0.308 31.320 31.700 -0.121 0.000 1.896 494 F N 1.761 121.704 119.950 -0.011 0.000 2.236 494 F HA -0.199 4.331 4.527 0.006 0.000 0.302 494 F C 2.353 178.336 175.800 0.305 0.000 1.073 494 F CA 1.166 59.178 58.000 0.020 0.000 1.336 494 F CB -0.387 38.445 39.000 -0.279 0.000 1.040 494 F HN 0.194 nan 8.300 nan 0.000 0.507 495 E N 0.692 121.217 120.200 0.541 0.000 2.511 495 E HA -0.161 4.192 4.350 0.006 0.000 0.196 495 E C 1.073 177.784 176.600 0.186 0.000 1.066 495 E CA 0.742 57.371 56.400 0.382 0.000 0.871 495 E CB -0.406 29.380 29.700 0.144 0.000 0.863 495 E HN 0.526 nan 8.360 nan 0.000 0.520 496 Q N 0.451 120.341 119.800 0.150 0.000 2.179 496 Q HA 0.364 4.707 4.340 0.006 0.000 0.213 496 Q C 0.057 176.094 176.000 0.061 0.000 0.833 496 Q CA -0.191 55.658 55.803 0.076 0.000 0.990 496 Q CB 0.821 29.584 28.738 0.041 0.000 1.132 496 Q HN 0.269 nan 8.270 nan 0.000 0.493 497 I N 1.257 121.888 120.570 0.101 0.000 2.577 497 I HA 0.304 4.478 4.170 0.006 0.000 0.305 497 I C -0.145 176.023 176.117 0.086 0.000 0.986 497 I CA -0.802 60.549 61.300 0.084 0.000 1.189 497 I CB 1.152 39.217 38.000 0.109 0.000 1.355 497 I HN -0.205 nan 8.210 nan 0.000 0.476 498 K N 5.479 125.912 120.400 0.055 0.000 2.316 498 K HA 0.439 4.763 4.320 0.006 0.000 0.251 498 K C -2.232 174.390 176.600 0.037 0.000 0.934 498 K CA -1.780 54.533 56.287 0.045 0.000 0.802 498 K CB 2.179 34.694 32.500 0.025 0.000 1.171 498 K HN 0.187 nan 8.250 nan 0.000 0.426 499 P HA 0.068 nan 4.420 nan 0.000 0.203 499 P C 0.421 177.727 177.300 0.011 0.000 1.211 499 P CA 0.729 63.844 63.100 0.025 0.000 0.913 499 P CB 0.243 31.958 31.700 0.026 0.000 0.745 500 V N 0.000 119.918 119.914 0.007 0.000 2.409 500 V HA 0.000 4.123 4.120 0.006 0.000 0.244 500 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 500 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556