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 3mvz_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 PFEQIKP 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 -0.002 0.000 0.800 3 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 4 D N 1.238 121.645 120.400 0.012 0.000 2.525 4 D HA 0.196 4.840 4.640 0.006 0.000 0.229 4 D C -0.095 176.224 176.300 0.031 0.000 1.202 4 D CA -0.001 54.015 54.000 0.027 0.000 0.828 4 D CB 0.295 41.115 40.800 0.032 0.000 1.008 4 D HN 0.372 nan 8.370 nan 0.000 0.493 5 E N 0.626 120.832 120.200 0.009 0.000 2.222 5 E HA 0.576 4.930 4.350 0.006 0.000 0.267 5 E C -0.112 176.468 176.600 -0.032 0.000 0.884 5 E CA -1.008 55.387 56.400 -0.008 0.000 0.764 5 E CB 2.652 32.343 29.700 -0.016 0.000 1.169 5 E HN 0.302 nan 8.360 nan 0.000 0.413 6 I N -1.715 118.812 120.570 -0.072 0.000 2.846 6 I HA 0.644 4.817 4.170 0.006 0.000 0.307 6 I C -0.627 175.396 176.117 -0.157 0.000 1.053 6 I CA -0.646 60.598 61.300 -0.093 0.000 1.050 6 I CB 2.470 40.422 38.000 -0.082 0.000 1.239 6 I HN 0.186 nan 8.210 nan 0.000 0.439 7 T N 2.394 116.872 114.554 -0.126 0.000 2.824 7 T HA 0.570 4.924 4.350 0.006 0.000 0.282 7 T C -0.341 174.279 174.700 -0.132 0.000 0.993 7 T CA -0.391 61.619 62.100 -0.149 0.000 0.967 7 T CB 1.796 70.615 68.868 -0.082 0.000 0.960 7 T HN 0.884 nan 8.240 nan 0.000 0.441 8 T N 0.791 115.211 114.554 -0.223 0.000 2.645 8 T HA 0.872 5.226 4.350 0.006 0.000 0.273 8 T C -1.595 173.121 174.700 0.026 0.000 0.960 8 T CA -0.347 61.685 62.100 -0.112 0.000 1.051 8 T CB 1.291 70.042 68.868 -0.195 0.000 1.366 8 T HN 0.840 nan 8.240 nan 0.000 0.536 9 A N 0.189 123.123 122.820 0.190 0.000 2.556 9 A HA 0.764 5.088 4.320 0.006 0.000 0.294 9 A C -1.933 175.976 177.584 0.542 0.000 1.091 9 A CA -0.722 51.503 52.037 0.314 0.000 0.704 9 A CB 1.449 20.572 19.000 0.203 0.000 1.300 9 A HN 0.732 nan 8.150 nan 0.000 0.406 10 W N 1.133 122.573 121.300 0.234 0.000 3.167 10 W HA 0.420 5.083 4.660 0.005 0.000 0.324 10 W C -2.737 173.862 176.519 0.132 0.000 1.230 10 W CA -1.789 55.666 57.345 0.183 0.000 1.184 10 W CB 2.289 31.899 29.460 0.251 0.000 1.414 10 W HN 0.505 nan 8.180 nan 0.000 0.551 11 P HA -0.091 nan 4.420 nan 0.000 0.229 11 P C 0.137 177.422 177.300 -0.025 0.000 1.160 11 P CA 1.289 64.265 63.100 -0.207 0.000 0.777 11 P CB 0.259 31.742 31.700 -0.362 0.000 0.814 12 V N -5.426 114.563 119.914 0.125 0.000 3.181 12 V HA 0.472 4.595 4.120 0.006 0.000 0.308 12 V C -0.429 175.842 176.094 0.297 0.000 1.214 12 V CA -1.633 60.779 62.300 0.187 0.000 1.053 12 V CB 1.277 33.191 31.823 0.152 0.000 1.069 12 V HN -0.289 nan 8.190 nan 0.000 0.441 13 N N 0.138 118.936 118.700 0.163 0.000 2.307 13 N HA 0.267 5.010 4.740 0.006 0.000 0.230 13 N C 1.269 176.835 175.510 0.093 0.000 1.297 13 N CA 0.459 53.576 53.050 0.113 0.000 0.884 13 N CB 1.180 39.680 38.487 0.023 0.000 1.115 13 N HN 0.926 nan 8.380 nan 0.000 0.436 14 V N -1.157 118.748 119.914 -0.015 0.000 2.970 14 V HA 0.220 4.343 4.120 0.006 0.000 0.260 14 V C 1.062 177.081 176.094 -0.125 0.000 1.100 14 V CA 0.959 63.164 62.300 -0.158 0.000 1.122 14 V CB -1.674 29.995 31.823 -0.256 0.000 0.721 14 V HN 0.913 nan 8.190 nan 0.000 0.483 15 G N 0.688 109.444 108.800 -0.073 0.000 2.660 15 G HA2 -0.133 3.831 3.960 0.006 0.000 0.247 15 G HA3 -0.133 3.831 3.960 0.006 0.000 0.247 15 G C -1.460 173.394 174.900 -0.078 0.000 1.328 15 G CA -0.117 44.942 45.100 -0.068 0.000 0.884 15 G HN 0.365 nan 8.290 nan 0.000 0.531 16 P HA 0.163 nan 4.420 nan 0.000 0.236 16 P C 1.133 178.410 177.300 -0.038 0.000 1.177 16 P CA 0.986 64.051 63.100 -0.059 0.000 0.773 16 P CB -0.043 31.625 31.700 -0.053 0.000 0.878 17 L N -1.400 119.803 121.223 -0.034 0.000 3.548 17 L HA -0.178 4.165 4.340 0.006 0.000 0.443 17 L C 0.238 177.149 176.870 0.068 0.000 1.286 17 L CA -0.174 54.693 54.840 0.045 0.000 0.863 17 L CB -2.442 39.669 42.059 0.085 0.000 1.734 17 L HN 0.213 nan 8.230 nan 0.000 0.873 18 N N 2.592 121.248 118.700 -0.073 0.000 2.452 18 N HA 0.153 4.897 4.740 0.006 0.000 0.266 18 N C -0.881 174.417 175.510 -0.353 0.000 1.175 18 N CA -1.511 51.416 53.050 -0.205 0.000 0.945 18 N CB 1.221 39.599 38.487 -0.182 0.000 1.063 18 N HN 0.103 nan 8.380 nan 0.000 0.472 19 P HA -0.078 nan 4.420 nan 0.000 0.226 19 P C -0.068 176.925 177.300 -0.511 0.000 1.153 19 P CA 1.396 63.984 63.100 -0.854 0.000 0.777 19 P CB 0.094 30.896 31.700 -1.497 0.000 0.794 20 H N -2.079 116.750 119.070 -0.401 0.000 2.672 20 H HA 0.340 4.899 4.556 0.006 0.000 0.277 20 H C 0.895 176.053 175.328 -0.283 0.000 1.074 20 H CA -0.551 55.282 56.048 -0.358 0.000 1.173 20 H CB 0.429 30.009 29.762 -0.304 0.000 1.558 20 H HN 0.064 nan 8.280 nan 0.000 0.539 21 L N -0.487 120.576 121.223 -0.267 0.000 2.230 21 L HA 0.381 4.725 4.340 0.006 0.000 0.255 21 L C -0.644 175.926 176.870 -0.500 0.000 1.039 21 L CA -1.153 53.522 54.840 -0.277 0.000 0.846 21 L CB 1.396 43.402 42.059 -0.088 0.000 1.419 21 L HN 0.066 nan 8.230 nan 0.000 0.435 22 Y N -1.095 119.191 120.300 -0.023 0.000 3.135 22 Y HA 0.247 4.800 4.550 0.005 0.000 0.343 22 Y C 0.890 176.749 175.900 -0.068 0.000 1.322 22 Y CA -0.312 57.759 58.100 -0.050 0.000 0.993 22 Y CB 0.090 38.515 38.460 -0.058 0.000 1.306 22 Y HN 0.370 nan 8.280 nan 0.000 0.798 23 T N 3.509 118.128 114.554 0.108 0.000 2.933 23 T HA 0.021 4.374 4.350 0.006 0.000 0.306 23 T C -1.578 173.116 174.700 -0.011 0.000 1.045 23 T CA -0.928 61.180 62.100 0.012 0.000 1.143 23 T CB 0.162 69.014 68.868 -0.027 0.000 1.003 23 T HN 0.384 nan 8.240 nan 0.000 0.540 24 P HA 0.084 nan 4.420 nan 0.000 0.249 24 P C -0.290 176.995 177.300 -0.024 0.000 1.229 24 P CA -0.101 62.987 63.100 -0.021 0.000 0.788 24 P CB -0.114 31.570 31.700 -0.027 0.000 1.072 25 N N 1.358 120.030 118.700 -0.047 0.000 2.454 25 N HA 0.046 4.789 4.740 0.006 0.000 0.260 25 N C 0.166 175.625 175.510 -0.085 0.000 1.218 25 N CA 0.216 53.215 53.050 -0.085 0.000 0.904 25 N CB 0.178 38.597 38.487 -0.113 0.000 1.065 25 N HN 0.028 nan 8.380 nan 0.000 0.462 26 Q N 2.327 122.032 119.800 -0.158 0.000 2.278 26 Q HA 0.166 4.509 4.340 0.006 0.000 0.257 26 Q C 0.780 176.591 176.000 -0.315 0.000 0.928 26 Q CA -0.119 55.572 55.803 -0.187 0.000 0.932 26 Q CB 1.449 30.010 28.738 -0.295 0.000 1.221 26 Q HN 0.720 nan 8.270 nan 0.000 0.434 27 M N 1.642 121.160 119.600 -0.137 0.000 2.106 27 M HA -0.214 4.270 4.480 0.006 0.000 0.259 27 M C 1.612 177.813 176.300 -0.166 0.000 1.068 27 M CA 1.934 57.173 55.300 -0.102 0.000 1.100 27 M CB -0.358 32.247 32.600 0.008 0.000 1.351 27 M HN 0.684 nan 8.290 nan 0.000 0.404 28 F N -0.183 119.654 119.950 -0.187 0.000 2.216 28 F HA -0.013 4.518 4.527 0.007 0.000 0.300 28 F C 2.153 177.795 175.800 -0.262 0.000 1.085 28 F CA 1.080 58.938 58.000 -0.237 0.000 1.326 28 F CB -1.039 37.735 39.000 -0.377 0.000 1.027 28 F HN 0.001 nan 8.300 nan 0.000 0.497 29 A N 0.372 122.276 122.820 -1.526 0.000 1.930 29 A HA -0.080 4.243 4.320 0.006 0.000 0.215 29 A C 2.225 179.558 177.584 -0.418 0.000 1.176 29 A CA 1.126 52.493 52.037 -1.117 0.000 0.632 29 A CB -0.824 17.439 19.000 -1.229 0.000 0.819 29 A HN 0.559 nan 8.150 nan 0.000 0.445 30 Q N -0.110 119.523 119.800 -0.278 0.000 2.135 30 Q HA -0.129 4.215 4.340 0.006 0.000 0.204 30 Q C 2.236 178.276 176.000 0.066 0.000 0.981 30 Q CA 1.840 57.651 55.803 0.013 0.000 0.856 30 Q CB -0.180 28.561 28.738 0.006 0.000 0.902 30 Q HN 0.604 nan 8.270 nan 0.000 0.425 31 S N 0.071 115.759 115.700 -0.020 0.000 2.481 31 S HA -0.026 4.448 4.470 0.006 0.000 0.231 31 S C 1.718 176.357 174.600 0.065 0.000 0.996 31 S CA 0.712 58.939 58.200 0.045 0.000 0.942 31 S CB -0.010 63.214 63.200 0.040 0.000 0.768 31 S HN 0.328 nan 8.310 nan 0.000 0.520 32 M N 0.137 119.736 119.600 -0.001 0.000 2.254 32 M HA -0.019 4.464 4.480 0.006 0.000 0.265 32 M C 1.720 178.108 176.300 0.146 0.000 1.066 32 M CA 1.130 56.501 55.300 0.117 0.000 1.123 32 M CB -0.144 32.329 32.600 -0.211 0.000 1.388 32 M HN 0.165 nan 8.290 nan 0.000 0.425 33 V N -1.968 117.928 119.914 -0.030 0.000 2.922 33 V HA 0.000 4.124 4.120 0.006 0.000 0.242 33 V C 0.045 175.958 176.094 -0.302 0.000 1.094 33 V CA 0.608 62.774 62.300 -0.223 0.000 1.106 33 V CB -0.070 31.456 31.823 -0.495 0.000 0.799 33 V HN 0.171 nan 8.190 nan 0.000 0.474 34 Y N 0.336 120.717 120.300 0.135 0.000 2.420 34 Y HA 0.661 5.214 4.550 0.006 0.000 0.334 34 Y C 0.228 176.231 175.900 0.171 0.000 1.094 34 Y CA -1.295 56.896 58.100 0.152 0.000 1.126 34 Y CB 1.031 39.534 38.460 0.072 0.000 1.217 34 Y HN 0.107 nan 8.280 nan 0.000 0.462 35 E N 3.701 124.146 120.200 0.408 0.000 2.312 35 E HA 0.448 4.801 4.350 0.006 0.000 0.267 35 E C -2.784 174.046 176.600 0.383 0.000 0.894 35 E CA -2.294 54.349 56.400 0.405 0.000 0.773 35 E CB 2.623 32.657 29.700 0.556 0.000 1.241 35 E HN 0.265 nan 8.360 nan 0.000 0.432 36 P HA 0.235 nan 4.420 nan 0.000 0.285 36 P C 0.530 178.056 177.300 0.377 0.000 1.285 36 P CA -0.516 62.755 63.100 0.287 0.000 0.854 36 P CB 1.354 33.121 31.700 0.110 0.000 1.180 37 L N -0.146 121.259 121.223 0.303 0.000 2.083 37 L HA -0.033 4.310 4.340 0.006 0.000 0.209 37 L C 1.200 178.152 176.870 0.136 0.000 1.083 37 L CA 1.562 56.477 54.840 0.125 0.000 0.752 37 L CB -0.493 41.446 42.059 -0.200 0.000 0.899 37 L HN 0.276 nan 8.230 nan 0.000 0.433 38 V N -3.562 116.393 119.914 0.067 0.000 2.962 38 V HA 0.490 4.614 4.120 0.006 0.000 0.313 38 V C -0.710 175.434 176.094 0.083 0.000 1.099 38 V CA -1.093 61.272 62.300 0.108 0.000 0.971 38 V CB 2.252 33.991 31.823 -0.140 0.000 1.028 38 V HN 0.026 nan 8.190 nan 0.000 0.430 39 K N 2.222 122.678 120.400 0.093 0.000 2.292 39 K HA 0.478 4.802 4.320 0.006 0.000 0.257 39 K C -1.471 175.129 176.600 -0.001 0.000 0.940 39 K CA -0.812 55.412 56.287 -0.105 0.000 0.811 39 K CB 1.694 33.894 32.500 -0.501 0.000 1.120 39 K HN 0.859 nan 8.250 nan 0.000 0.428 40 Y N 3.296 123.532 120.300 -0.106 0.000 2.511 40 Y HA 0.031 4.584 4.550 0.005 0.000 0.332 40 Y C -0.380 175.499 175.900 -0.036 0.000 1.177 40 Y CA 0.565 58.633 58.100 -0.053 0.000 1.422 40 Y CB 0.760 39.188 38.460 -0.053 0.000 1.271 40 Y HN 0.491 nan 8.280 nan 0.000 0.550 41 Q N 4.112 123.470 119.800 -0.736 0.000 2.348 41 Q HA 0.473 4.817 4.340 0.006 0.000 0.271 41 Q C 0.698 176.264 176.000 -0.723 0.000 1.067 41 Q CA -0.050 55.446 55.803 -0.512 0.000 0.839 41 Q CB 1.893 30.471 28.738 -0.266 0.000 1.354 41 Q HN 0.891 nan 8.270 nan 0.000 0.447 42 A N 1.811 124.447 122.820 -0.307 0.000 1.978 42 A HA -0.214 4.110 4.320 0.006 0.000 0.220 42 A C 1.180 178.679 177.584 -0.142 0.000 1.170 42 A CA 2.198 54.142 52.037 -0.155 0.000 0.636 42 A CB -0.375 18.607 19.000 -0.030 0.000 0.810 42 A HN 0.779 nan 8.150 nan 0.000 0.448 43 D N -2.168 118.137 120.400 -0.160 0.000 2.363 43 D HA 0.238 4.881 4.640 0.006 0.000 0.226 43 D C 1.182 177.426 176.300 -0.093 0.000 1.020 43 D CA 1.113 55.057 54.000 -0.094 0.000 0.892 43 D CB -0.531 40.233 40.800 -0.060 0.000 0.900 43 D HN 0.835 nan 8.370 nan 0.000 0.531 44 G N -0.124 108.548 108.800 -0.213 0.000 2.195 44 G HA2 -0.263 3.700 3.960 0.006 0.000 0.224 44 G HA3 -0.263 3.700 3.960 0.006 0.000 0.224 44 G C 0.442 175.331 174.900 -0.019 0.000 0.990 44 G CA 0.387 45.466 45.100 -0.036 0.000 0.639 44 G HN 0.813 nan 8.290 nan 0.000 0.514 45 S N -0.556 115.075 115.700 -0.115 0.000 2.686 45 S HA 0.834 5.307 4.470 0.006 0.000 0.270 45 S C 0.450 175.034 174.600 -0.027 0.000 1.194 45 S CA 0.113 58.309 58.200 -0.007 0.000 0.990 45 S CB 2.032 65.245 63.200 0.023 0.000 1.029 45 S HN 1.852 nan 8.310 nan 0.000 0.560 46 V N -1.170 118.804 119.914 0.100 0.000 2.960 46 V HA 0.825 4.948 4.120 0.006 0.000 0.315 46 V C -0.331 175.903 176.094 0.233 0.000 1.087 46 V CA -1.251 61.129 62.300 0.133 0.000 0.982 46 V CB 0.973 32.878 31.823 0.136 0.000 1.039 46 V HN 1.097 nan 8.190 nan 0.000 0.437 47 I N -0.999 119.723 120.570 0.254 0.000 2.693 47 I HA 0.782 4.956 4.170 0.006 0.000 0.303 47 I C -2.712 173.722 176.117 0.529 0.000 1.025 47 I CA -2.815 58.697 61.300 0.354 0.000 1.086 47 I CB 1.863 40.033 38.000 0.285 0.000 1.268 47 I HN 0.366 nan 8.210 nan 0.000 0.440 48 P HA -0.040 nan 4.420 nan 0.000 0.265 48 P C -0.931 176.749 177.300 0.634 0.000 1.187 48 P CA 0.304 63.803 63.100 0.666 0.000 0.766 48 P CB 0.500 32.433 31.700 0.388 0.000 0.820 49 W N 2.498 123.962 121.300 0.274 0.000 4.480 49 W HA 0.080 4.743 4.660 0.006 0.000 0.613 49 W C 1.110 177.617 176.519 -0.020 0.000 3.468 49 W CA -0.083 57.390 57.345 0.214 0.000 1.136 49 W CB -0.459 29.141 29.460 0.234 0.000 2.120 49 W HN -0.032 nan 8.180 nan 0.000 0.350 50 L N 1.946 123.182 121.223 0.023 0.000 2.127 50 L HA 0.032 4.375 4.340 0.006 0.000 0.211 50 L C 1.236 178.065 176.870 -0.069 0.000 1.089 50 L CA 1.598 56.247 54.840 -0.318 0.000 0.757 50 L CB -1.747 40.073 42.059 -0.398 0.000 0.899 50 L HN 0.133 nan 8.230 nan 0.000 0.434 51 A N -1.003 121.901 122.820 0.139 0.000 2.309 51 A HA 0.204 4.528 4.320 0.006 0.000 0.290 51 A C 1.351 179.152 177.584 0.363 0.000 1.206 51 A CA -0.367 51.853 52.037 0.304 0.000 0.850 51 A CB 0.289 19.574 19.000 0.474 0.000 1.118 51 A HN 0.198 nan 8.150 nan 0.000 0.523 52 K N 0.908 121.449 120.400 0.236 0.000 2.116 52 K HA -0.005 4.318 4.320 0.006 0.000 0.203 52 K C 0.605 177.302 176.600 0.161 0.000 1.052 52 K CA 1.462 57.840 56.287 0.151 0.000 0.952 52 K CB 0.012 32.540 32.500 0.046 0.000 0.729 52 K HN 0.900 nan 8.250 nan 0.000 0.446 53 S N -1.477 114.363 115.700 0.233 0.000 2.615 53 S HA 0.569 5.043 4.470 0.006 0.000 0.269 53 S C -1.917 172.878 174.600 0.326 0.000 1.161 53 S CA -1.180 57.035 58.200 0.025 0.000 0.817 53 S CB 0.945 64.100 63.200 -0.075 0.000 1.131 53 S HN 0.341 nan 8.310 nan 0.000 0.467 54 W N -0.109 121.238 121.300 0.078 0.000 3.296 54 W HA 0.737 5.400 4.660 0.005 0.000 0.314 54 W C -0.842 175.647 176.519 -0.049 0.000 1.238 54 W CA -0.453 56.861 57.345 -0.052 0.000 1.193 54 W CB 0.506 29.807 29.460 -0.265 0.000 1.383 54 W HN 0.966 nan 8.180 nan 0.000 0.545 55 T N -1.247 113.363 114.554 0.092 0.000 2.926 55 T HA 0.779 5.133 4.350 0.006 0.000 0.289 55 T C -0.761 173.869 174.700 -0.117 0.000 1.054 55 T CA -0.691 61.381 62.100 -0.047 0.000 1.015 55 T CB 1.958 70.757 68.868 -0.114 0.000 1.167 55 T HN 1.130 nan 8.240 nan 0.000 0.526 56 H N -1.203 117.623 119.070 -0.406 0.000 3.046 56 H HA 0.566 5.125 4.556 0.006 0.000 0.361 56 H C -0.498 174.570 175.328 -0.434 0.000 1.235 56 H CA -0.789 54.849 56.048 -0.683 0.000 1.146 56 H CB 1.006 29.805 29.762 -1.605 0.000 1.859 56 H HN 0.887 nan 8.280 nan 0.000 0.548 57 S N 0.657 116.172 115.700 -0.309 0.000 2.580 57 S HA -0.071 4.402 4.470 0.006 0.000 0.266 57 S C 1.218 175.705 174.600 -0.188 0.000 1.354 57 S CA 0.269 58.339 58.200 -0.217 0.000 1.008 57 S CB 0.866 63.991 63.200 -0.125 0.000 0.898 57 S HN 0.795 nan 8.310 nan 0.000 0.555 58 E N 1.093 121.206 120.200 -0.145 0.000 2.070 58 E HA -0.264 4.089 4.350 0.006 0.000 0.197 58 E C 1.080 177.656 176.600 -0.039 0.000 1.004 58 E CA 1.627 57.969 56.400 -0.097 0.000 0.805 58 E CB -0.617 29.038 29.700 -0.075 0.000 0.744 58 E HN 0.857 nan 8.360 nan 0.000 0.451 59 D N -0.065 120.310 120.400 -0.042 0.000 2.349 59 D HA 0.052 4.695 4.640 0.006 0.000 0.224 59 D C 1.343 177.622 176.300 -0.036 0.000 1.029 59 D CA 0.615 54.588 54.000 -0.045 0.000 0.879 59 D CB 0.040 40.815 40.800 -0.043 0.000 0.906 59 D HN 0.423 nan 8.370 nan 0.000 0.528 60 G N 0.623 109.427 108.800 0.008 0.000 2.153 60 G HA2 -0.389 3.574 3.960 0.006 0.000 0.252 60 G HA3 -0.389 3.574 3.960 0.006 0.000 0.252 60 G C 0.940 175.912 174.900 0.121 0.000 0.994 60 G CA 0.621 45.738 45.100 0.028 0.000 0.698 60 G HN 0.487 nan 8.290 nan 0.000 0.521 61 K N -0.618 119.808 120.400 0.045 0.000 2.354 61 K HA 0.192 4.515 4.320 0.006 0.000 0.194 61 K C 0.410 177.072 176.600 0.103 0.000 1.038 61 K CA 0.849 57.180 56.287 0.073 0.000 1.052 61 K CB 0.641 33.147 32.500 0.011 0.000 0.861 61 K HN 0.297 nan 8.250 nan 0.000 0.535 62 T N 0.615 115.191 114.554 0.036 0.000 2.815 62 T HA 0.332 4.686 4.350 0.006 0.000 0.289 62 T C -1.464 173.226 174.700 -0.017 0.000 1.000 62 T CA -0.594 61.539 62.100 0.055 0.000 0.958 62 T CB 0.706 69.570 68.868 -0.007 0.000 0.944 62 T HN 0.059 nan 8.240 nan 0.000 0.442 63 W N 1.818 123.112 121.300 -0.010 0.000 2.656 63 W HA 0.535 5.199 4.660 0.006 0.000 0.327 63 W C -0.149 176.345 176.519 -0.041 0.000 1.041 63 W CA -0.665 56.671 57.345 -0.015 0.000 1.229 63 W CB 1.551 31.038 29.460 0.045 0.000 1.397 63 W HN 0.372 nan 8.180 nan 0.000 0.479 64 T N 4.046 118.642 114.554 0.070 0.000 2.864 64 T HA 0.432 4.785 4.350 0.006 0.000 0.310 64 T C -0.925 173.802 174.700 0.045 0.000 1.040 64 T CA -0.539 61.613 62.100 0.088 0.000 0.977 64 T CB 0.011 68.912 68.868 0.055 0.000 0.976 64 T HN -0.026 nan 8.240 nan 0.000 0.459 65 F N 1.918 122.030 119.950 0.269 0.000 2.404 65 F HA 0.365 4.895 4.527 0.005 0.000 0.345 65 F C 1.278 177.193 175.800 0.191 0.000 1.110 65 F CA -0.681 57.497 58.000 0.296 0.000 1.130 65 F CB 1.046 40.190 39.000 0.239 0.000 1.129 65 F HN 0.295 nan 8.300 nan 0.000 0.500 66 T N 5.504 120.263 114.554 0.343 0.000 2.738 66 T HA 0.417 4.770 4.350 0.006 0.000 0.298 66 T C 0.169 174.992 174.700 0.205 0.000 0.962 66 T CA -0.538 61.683 62.100 0.202 0.000 0.972 66 T CB 0.100 69.040 68.868 0.119 0.000 0.928 66 T HN 0.285 nan 8.240 nan 0.000 0.474 67 L N 3.295 124.597 121.223 0.133 0.000 2.436 67 L HA 0.399 4.742 4.340 0.006 0.000 0.265 67 L C 1.275 178.157 176.870 0.020 0.000 1.168 67 L CA -0.908 53.989 54.840 0.095 0.000 0.815 67 L CB 0.466 42.539 42.059 0.022 0.000 1.109 67 L HN 0.445 nan 8.230 nan 0.000 0.462 68 R N 1.160 121.635 120.500 -0.043 0.000 2.698 68 R HA -0.046 4.297 4.340 0.006 0.000 0.266 68 R C 0.068 176.308 176.300 -0.100 0.000 1.026 68 R CA 0.061 56.076 56.100 -0.141 0.000 1.102 68 R CB 0.272 30.345 30.300 -0.378 0.000 0.978 68 R HN 0.668 nan 8.270 nan 0.000 0.436 69 D N -0.210 120.133 120.400 -0.096 0.000 2.395 69 D HA -0.057 4.586 4.640 0.006 0.000 0.213 69 D C 0.153 176.411 176.300 -0.071 0.000 1.110 69 D CA -0.057 53.901 54.000 -0.071 0.000 0.835 69 D CB 0.270 41.040 40.800 -0.050 0.000 0.965 69 D HN 0.549 nan 8.370 nan 0.000 0.505 70 D N 0.060 120.396 120.400 -0.106 0.000 2.501 70 D HA 0.068 4.711 4.640 0.006 0.000 0.224 70 D C -0.279 175.965 176.300 -0.093 0.000 1.202 70 D CA -0.461 53.492 54.000 -0.079 0.000 0.829 70 D CB 0.080 40.846 40.800 -0.058 0.000 1.023 70 D HN -0.000 nan 8.370 nan 0.000 0.499 71 V N 1.076 120.899 119.914 -0.152 0.000 2.398 71 V HA 0.346 4.470 4.120 0.006 0.000 0.286 71 V C 0.022 176.061 176.094 -0.091 0.000 1.026 71 V CA -0.638 61.537 62.300 -0.208 0.000 0.868 71 V CB 1.806 33.310 31.823 -0.531 0.000 0.982 71 V HN -0.017 nan 8.190 nan 0.000 0.443 72 K N 3.864 124.245 120.400 -0.031 0.000 2.207 72 K HA 0.568 4.892 4.320 0.006 0.000 0.255 72 K C -0.542 176.067 176.600 0.016 0.000 0.941 72 K CA -0.609 55.693 56.287 0.024 0.000 0.825 72 K CB 1.871 34.424 32.500 0.089 0.000 1.119 72 K HN 0.377 nan 8.250 nan 0.000 0.430 73 F N 0.786 120.833 119.950 0.162 0.000 2.539 73 F HA -0.145 4.386 4.527 0.005 0.000 0.340 73 F C 2.177 178.054 175.800 0.129 0.000 1.185 73 F CA 0.539 58.636 58.000 0.163 0.000 1.333 73 F CB 0.348 39.447 39.000 0.164 0.000 1.152 73 F HN 0.638 nan 8.300 nan 0.000 0.602 74 S N 0.361 116.254 115.700 0.322 0.000 2.469 74 S HA -0.219 4.254 4.470 0.006 0.000 0.238 74 S C 1.249 175.942 174.600 0.156 0.000 0.998 74 S CA 1.124 59.440 58.200 0.195 0.000 0.957 74 S CB -0.701 62.589 63.200 0.149 0.000 0.764 74 S HN 0.767 nan 8.310 nan 0.000 0.514 75 N N 1.014 119.818 118.700 0.173 0.000 2.383 75 N HA 0.251 4.994 4.740 0.006 0.000 0.192 75 N C 1.238 176.819 175.510 0.119 0.000 1.141 75 N CA 0.653 53.774 53.050 0.118 0.000 0.851 75 N CB -0.365 38.175 38.487 0.087 0.000 0.976 75 N HN 0.604 nan 8.380 nan 0.000 0.465 76 G N -0.461 108.430 108.800 0.150 0.000 2.234 76 G HA2 -0.283 3.681 3.960 0.006 0.000 0.235 76 G HA3 -0.283 3.681 3.960 0.006 0.000 0.235 76 G C -0.300 174.690 174.900 0.151 0.000 0.997 76 G CA 0.043 45.218 45.100 0.126 0.000 0.623 76 G HN 0.489 nan 8.290 nan 0.000 0.514 77 E N 2.405 122.729 120.200 0.207 0.000 2.383 77 E HA 0.367 4.720 4.350 0.006 0.000 0.264 77 E C -2.147 174.657 176.600 0.339 0.000 1.050 77 E CA -1.292 55.247 56.400 0.232 0.000 0.896 77 E CB 0.944 30.755 29.700 0.185 0.000 0.982 77 E HN 0.250 nan 8.360 nan 0.000 0.424 78 P HA -0.001 nan 4.420 nan 0.000 0.279 78 P C -0.971 176.489 177.300 0.267 0.000 1.239 78 P CA -0.110 63.098 63.100 0.180 0.000 0.789 78 P CB 0.340 32.089 31.700 0.082 0.000 0.933 79 F N 4.575 124.448 119.950 -0.129 0.000 2.421 79 F HA 0.303 4.833 4.527 0.006 0.000 0.358 79 F C -0.176 175.542 175.800 -0.136 0.000 1.115 79 F CA 0.127 57.972 58.000 -0.257 0.000 1.160 79 F CB 0.176 38.797 39.000 -0.632 0.000 1.123 79 F HN 0.283 nan 8.300 nan 0.000 0.508 80 D N 3.696 123.694 120.400 -0.670 0.000 2.636 80 D HA 0.456 5.100 4.640 0.006 0.000 0.275 80 D C 0.389 176.306 176.300 -0.640 0.000 1.130 80 D CA -0.342 53.327 54.000 -0.552 0.000 1.031 80 D CB 0.884 41.551 40.800 -0.222 0.000 1.451 80 D HN 0.451 nan 8.370 nan 0.000 0.505 81 A N -0.365 122.233 122.820 -0.369 0.000 1.972 81 A HA -0.186 4.137 4.320 0.006 0.000 0.219 81 A C 1.891 179.393 177.584 -0.138 0.000 1.169 81 A CA 2.295 54.188 52.037 -0.240 0.000 0.635 81 A CB -0.982 17.953 19.000 -0.108 0.000 0.810 81 A HN 0.695 nan 8.150 nan 0.000 0.446 82 E N 0.478 120.614 120.200 -0.108 0.000 2.051 82 E HA -0.090 4.264 4.350 0.006 0.000 0.192 82 E C 1.984 178.581 176.600 -0.005 0.000 0.991 82 E CA 1.800 58.179 56.400 -0.035 0.000 0.799 82 E CB -0.511 29.172 29.700 -0.029 0.000 0.748 82 E HN 0.452 nan 8.360 nan 0.000 0.449 83 A N 0.921 123.712 122.820 -0.048 0.000 1.902 83 A HA -0.053 4.270 4.320 0.006 0.000 0.217 83 A C 2.489 180.181 177.584 0.180 0.000 1.181 83 A CA 2.239 54.317 52.037 0.068 0.000 0.623 83 A CB -1.170 17.953 19.000 0.205 0.000 0.818 83 A HN 0.435 nan 8.150 nan 0.000 0.443 84 A N -0.097 122.706 122.820 -0.029 0.000 1.877 84 A HA 0.129 4.452 4.320 0.006 0.000 0.216 84 A C 2.529 180.420 177.584 0.511 0.000 1.186 84 A CA 2.250 54.372 52.037 0.141 0.000 0.620 84 A CB -1.110 17.753 19.000 -0.227 0.000 0.822 84 A HN 1.123 nan 8.150 nan 0.000 0.443 85 A N -0.663 122.344 122.820 0.311 0.000 1.933 85 A HA -0.162 4.161 4.320 0.006 0.000 0.218 85 A C 1.955 179.758 177.584 0.366 0.000 1.175 85 A CA 1.728 53.965 52.037 0.333 0.000 0.628 85 A CB -0.424 18.672 19.000 0.161 0.000 0.814 85 A HN 0.478 nan 8.150 nan 0.000 0.444 86 E N 0.378 120.770 120.200 0.321 0.000 2.110 86 E HA -0.148 4.206 4.350 0.006 0.000 0.193 86 E C 1.774 178.710 176.600 0.559 0.000 0.988 86 E CA 0.892 57.519 56.400 0.379 0.000 0.804 86 E CB -0.447 29.385 29.700 0.221 0.000 0.745 86 E HN 0.652 nan 8.360 nan 0.000 0.458 87 N N 0.007 119.058 118.700 0.584 0.000 2.084 87 N HA -0.125 4.618 4.740 0.006 0.000 0.190 87 N C 1.912 177.464 175.510 0.069 0.000 1.030 87 N CA 0.892 54.204 53.050 0.437 0.000 0.849 87 N CB -0.312 38.489 38.487 0.523 0.000 1.012 87 N HN 0.111 nan 8.380 nan 0.000 0.423 88 F N 1.657 121.744 119.950 0.228 0.000 2.171 88 F HA -0.086 4.444 4.527 0.006 0.000 0.300 88 F C 2.716 178.568 175.800 0.086 0.000 1.090 88 F CA 0.970 59.057 58.000 0.145 0.000 1.293 88 F CB -0.289 38.812 39.000 0.168 0.000 1.013 88 F HN -0.008 nan 8.300 nan 0.000 0.486 89 R N 0.585 121.264 120.500 0.298 0.000 2.080 89 R HA -0.187 4.156 4.340 0.006 0.000 0.236 89 R C 2.394 178.754 176.300 0.101 0.000 1.137 89 R CA 1.468 57.685 56.100 0.194 0.000 0.943 89 R CB -0.607 29.818 30.300 0.209 0.000 0.846 89 R HN 0.255 nan 8.270 nan 0.000 0.431 90 A N 0.360 123.210 122.820 0.051 0.000 1.883 90 A HA -0.144 4.180 4.320 0.006 0.000 0.217 90 A C 2.311 179.797 177.584 -0.163 0.000 1.186 90 A CA 1.865 53.829 52.037 -0.120 0.000 0.624 90 A CB -0.711 18.056 19.000 -0.388 0.000 0.822 90 A HN 0.254 nan 8.150 nan 0.000 0.444 91 V N 0.020 119.746 119.914 -0.313 0.000 2.261 91 V HA -0.253 3.870 4.120 0.006 0.000 0.246 91 V C 2.466 178.542 176.094 -0.030 0.000 1.047 91 V CA 2.070 64.172 62.300 -0.330 0.000 1.015 91 V CB -0.753 30.693 31.823 -0.629 0.000 0.642 91 V HN 0.578 nan 8.190 nan 0.000 0.446 92 L N -0.189 121.059 121.223 0.042 0.000 2.465 92 L HA -0.070 4.273 4.340 0.006 0.000 0.224 92 L C 1.959 178.883 176.870 0.090 0.000 1.145 92 L CA 0.633 55.541 54.840 0.114 0.000 0.834 92 L CB -0.654 41.494 42.059 0.149 0.000 0.944 92 L HN 0.316 nan 8.230 nan 0.000 0.451 93 D N 0.176 120.613 120.400 0.063 0.000 2.309 93 D HA -0.157 4.486 4.640 0.006 0.000 0.212 93 D C 1.155 177.482 176.300 0.044 0.000 0.968 93 D CA 1.067 55.096 54.000 0.048 0.000 0.882 93 D CB -0.121 40.699 40.800 0.034 0.000 0.918 93 D HN 0.178 nan 8.370 nan 0.000 0.503 94 N N -0.025 118.715 118.700 0.066 0.000 2.480 94 N HA 0.069 4.812 4.740 0.006 0.000 0.281 94 N C 1.004 176.556 175.510 0.070 0.000 1.381 94 N CA -0.213 52.863 53.050 0.043 0.000 0.903 94 N CB 0.160 38.666 38.487 0.033 0.000 1.274 94 N HN -0.095 nan 8.380 nan 0.000 0.505 95 R N -0.335 120.232 120.500 0.111 0.000 2.103 95 R HA -0.132 4.212 4.340 0.006 0.000 0.242 95 R C 1.347 177.692 176.300 0.074 0.000 1.142 95 R CA 1.381 57.571 56.100 0.151 0.000 0.960 95 R CB 0.188 30.546 30.300 0.096 0.000 0.858 95 R HN 0.279 nan 8.270 nan 0.000 0.439 96 Q N 0.420 120.226 119.800 0.010 0.000 2.226 96 Q HA -0.170 4.173 4.340 0.006 0.000 0.204 96 Q C 1.890 177.856 176.000 -0.057 0.000 0.975 96 Q CA 1.342 57.133 55.803 -0.019 0.000 0.866 96 Q CB -0.140 28.584 28.738 -0.023 0.000 0.915 96 Q HN 0.124 nan 8.270 nan 0.000 0.440 97 R N -0.104 120.308 120.500 -0.145 0.000 2.148 97 R HA -0.095 4.248 4.340 0.006 0.000 0.227 97 R C 1.039 177.215 176.300 -0.206 0.000 1.103 97 R CA 1.315 57.282 56.100 -0.221 0.000 0.983 97 R CB -0.216 29.896 30.300 -0.314 0.000 0.874 97 R HN 0.325 nan 8.270 nan 0.000 0.451 98 H N -0.832 118.300 119.070 0.103 0.000 2.519 98 H HA 0.330 4.889 4.556 0.005 0.000 0.289 98 H C 1.279 176.506 175.328 -0.169 0.000 1.040 98 H CA 0.506 56.566 56.048 0.021 0.000 1.165 98 H CB 0.321 30.047 29.762 -0.061 0.000 1.462 98 H HN 0.283 nan 8.280 nan 0.000 0.555 99 A N 2.170 125.007 122.820 0.029 0.000 1.986 99 A HA -0.177 4.146 4.320 0.006 0.000 0.220 99 A C 2.205 179.790 177.584 0.002 0.000 1.171 99 A CA 1.296 53.328 52.037 -0.007 0.000 0.640 99 A CB -1.049 17.942 19.000 -0.015 0.000 0.811 99 A HN 0.735 nan 8.150 nan 0.000 0.451 100 W N -1.086 120.245 121.300 0.051 0.000 2.364 100 W HA 0.070 4.733 4.660 0.006 0.000 0.281 100 W C 0.236 176.885 176.519 0.217 0.000 1.219 100 W CA 0.459 57.887 57.345 0.137 0.000 1.220 100 W CB -0.816 28.797 29.460 0.255 0.000 1.127 100 W HN 0.271 nan 8.180 nan 0.000 0.556 101 L N 2.639 123.346 121.223 -0.860 0.000 2.265 101 L HA 0.208 4.551 4.340 0.006 0.000 0.289 101 L C 1.360 178.072 176.870 -0.263 0.000 1.033 101 L CA -0.236 54.108 54.840 -0.827 0.000 0.814 101 L CB 1.372 42.545 42.059 -1.476 0.000 1.203 101 L HN -0.136 nan 8.230 nan 0.000 0.423 102 E N 3.598 123.786 120.200 -0.019 0.000 2.153 102 E HA -0.223 4.130 4.350 0.006 0.000 0.194 102 E C 1.603 178.081 176.600 -0.203 0.000 0.988 102 E CA 1.513 57.904 56.400 -0.015 0.000 0.811 102 E CB -0.157 29.642 29.700 0.166 0.000 0.746 102 E HN 0.678 nan 8.360 nan 0.000 0.466 103 L N 0.368 121.520 121.223 -0.118 0.000 2.081 103 L HA -0.120 4.223 4.340 0.006 0.000 0.212 103 L C 2.143 178.973 176.870 -0.067 0.000 1.080 103 L CA 2.285 57.023 54.840 -0.170 0.000 0.754 103 L CB -1.087 41.053 42.059 0.136 0.000 0.893 103 L HN 0.193 nan 8.230 nan 0.000 0.433 104 A N -0.692 122.161 122.820 0.055 0.000 2.019 104 A HA -0.253 4.070 4.320 0.006 0.000 0.219 104 A C 2.154 179.751 177.584 0.022 0.000 1.164 104 A CA 1.736 53.848 52.037 0.125 0.000 0.644 104 A CB -0.903 18.152 19.000 0.091 0.000 0.805 104 A HN 0.647 nan 8.150 nan 0.000 0.449 105 N N -0.809 117.857 118.700 -0.058 0.000 2.300 105 N HA -0.110 4.634 4.740 0.006 0.000 0.179 105 N C 1.744 177.183 175.510 -0.118 0.000 1.016 105 N CA 1.170 54.177 53.050 -0.072 0.000 0.876 105 N CB -0.148 38.293 38.487 -0.076 0.000 0.979 105 N HN 0.343 nan 8.380 nan 0.000 0.432 106 Q N 0.044 119.714 119.800 -0.217 0.000 2.245 106 Q HA 0.092 4.435 4.340 0.006 0.000 0.201 106 Q C 0.182 176.061 176.000 -0.202 0.000 0.955 106 Q CA 0.352 55.993 55.803 -0.270 0.000 0.870 106 Q CB 0.154 28.577 28.738 -0.525 0.000 0.945 106 Q HN 0.499 nan 8.270 nan 0.000 0.461 107 I N 1.222 121.701 120.570 -0.151 0.000 2.517 107 I HA -0.071 4.102 4.170 0.006 0.000 0.285 107 I C 1.273 177.349 176.117 -0.067 0.000 1.106 107 I CA -0.225 61.004 61.300 -0.120 0.000 1.402 107 I CB 0.978 38.931 38.000 -0.078 0.000 1.399 107 I HN -0.174 nan 8.210 nan 0.000 0.535 108 V N 4.621 124.491 119.914 -0.073 0.000 2.492 108 V HA 0.031 4.154 4.120 0.006 0.000 0.241 108 V C 0.305 176.385 176.094 -0.023 0.000 1.041 108 V CA 1.084 63.360 62.300 -0.040 0.000 1.057 108 V CB -0.099 31.700 31.823 -0.040 0.000 0.711 108 V HN 0.834 nan 8.190 nan 0.000 0.468 109 D N -1.654 118.725 120.400 -0.037 0.000 2.859 109 D HA 0.537 5.180 4.640 0.006 0.000 0.223 109 D C -1.532 174.737 176.300 -0.052 0.000 1.218 109 D CA -0.183 53.804 54.000 -0.023 0.000 0.850 109 D CB 2.558 43.351 40.800 -0.011 0.000 1.656 109 D HN -0.091 nan 8.370 nan 0.000 0.484 110 V N 3.341 123.234 119.914 -0.036 0.000 2.482 110 V HA 0.488 4.611 4.120 0.006 0.000 0.295 110 V C -0.611 175.482 176.094 -0.001 0.000 1.026 110 V CA -0.751 61.502 62.300 -0.077 0.000 0.856 110 V CB 1.628 33.345 31.823 -0.176 0.000 1.001 110 V HN 0.506 nan 8.190 nan 0.000 0.424 111 K N 3.327 123.729 120.400 0.003 0.000 2.443 111 K HA 0.821 5.144 4.320 0.006 0.000 0.252 111 K C -0.444 176.174 176.600 0.030 0.000 0.933 111 K CA -0.560 55.742 56.287 0.025 0.000 0.792 111 K CB 2.084 34.596 32.500 0.020 0.000 1.185 111 K HN 0.800 nan 8.250 nan 0.000 0.425 112 A N 5.185 128.023 122.820 0.030 0.000 2.347 112 A HA 0.279 4.602 4.320 0.006 0.000 0.287 112 A C 0.637 178.229 177.584 0.015 0.000 1.199 112 A CA -0.411 51.637 52.037 0.018 0.000 0.851 112 A CB -0.038 18.965 19.000 0.004 0.000 1.118 112 A HN 0.895 nan 8.150 nan 0.000 0.525 113 L N 2.209 123.443 121.223 0.017 0.000 2.307 113 L HA 0.096 4.439 4.340 0.006 0.000 0.211 113 L C 1.304 178.176 176.870 0.005 0.000 1.099 113 L CA 1.082 55.930 54.840 0.014 0.000 0.816 113 L CB -0.238 41.833 42.059 0.020 0.000 0.952 113 L HN 0.880 nan 8.230 nan 0.000 0.455 114 S N -2.637 113.063 115.700 -0.001 0.000 2.800 114 S HA 0.455 4.928 4.470 0.006 0.000 0.293 114 S C 0.592 175.178 174.600 -0.024 0.000 1.209 114 S CA -0.112 58.082 58.200 -0.010 0.000 0.884 114 S CB 1.476 64.672 63.200 -0.006 0.000 1.244 114 S HN -0.173 nan 8.310 nan 0.000 0.540 115 K N 0.064 120.445 120.400 -0.032 0.000 2.148 115 K HA 0.078 4.402 4.320 0.006 0.000 0.204 115 K C 1.944 178.497 176.600 -0.078 0.000 1.050 115 K CA 2.175 58.430 56.287 -0.054 0.000 0.942 115 K CB -1.589 30.883 32.500 -0.046 0.000 0.724 115 K HN 1.098 nan 8.250 nan 0.000 0.446 116 T N -2.818 111.706 114.554 -0.050 0.000 3.003 116 T HA 0.239 4.592 4.350 0.006 0.000 0.261 116 T C 0.191 174.892 174.700 0.001 0.000 1.003 116 T CA -0.313 61.761 62.100 -0.044 0.000 0.917 116 T CB 0.343 69.196 68.868 -0.024 0.000 1.084 116 T HN 0.471 nan 8.240 nan 0.000 0.522 117 E N 1.094 121.302 120.200 0.014 0.000 2.156 117 E HA 0.551 4.904 4.350 0.006 0.000 0.279 117 E C -1.680 174.960 176.600 0.067 0.000 0.965 117 E CA -0.753 55.682 56.400 0.058 0.000 0.789 117 E CB 1.937 31.666 29.700 0.047 0.000 1.098 117 E HN 0.158 nan 8.360 nan 0.000 0.397 118 L N 3.485 124.789 121.223 0.135 0.000 2.343 118 L HA 0.228 4.571 4.340 0.006 0.000 0.278 118 L C -0.945 176.049 176.870 0.208 0.000 0.996 118 L CA -0.235 54.689 54.840 0.140 0.000 0.831 118 L CB 1.630 43.770 42.059 0.135 0.000 1.232 118 L HN 0.464 nan 8.230 nan 0.000 0.413 119 Q N 5.459 125.333 119.800 0.123 0.000 2.314 119 Q HA 0.555 4.898 4.340 0.006 0.000 0.259 119 Q C -1.479 174.571 176.000 0.084 0.000 0.951 119 Q CA -0.478 55.401 55.803 0.127 0.000 0.909 119 Q CB 1.199 29.981 28.738 0.073 0.000 1.236 119 Q HN 0.727 nan 8.270 nan 0.000 0.444 120 I N 3.406 124.067 120.570 0.152 0.000 2.389 120 I HA 0.309 4.482 4.170 0.006 0.000 0.288 120 I C -0.548 175.596 176.117 0.045 0.000 0.999 120 I CA -0.636 60.691 61.300 0.044 0.000 1.129 120 I CB 2.175 40.224 38.000 0.082 0.000 1.288 120 I HN 0.521 nan 8.210 nan 0.000 0.444 121 T N 7.142 121.677 114.554 -0.033 0.000 2.771 121 T HA 0.639 4.992 4.350 0.006 0.000 0.281 121 T C -0.163 174.475 174.700 -0.103 0.000 0.982 121 T CA -0.483 61.597 62.100 -0.033 0.000 0.978 121 T CB 1.216 70.073 68.868 -0.017 0.000 0.930 121 T HN 0.269 nan 8.240 nan 0.000 0.447 122 L N 2.458 123.609 121.223 -0.119 0.000 2.322 122 L HA 0.519 4.862 4.340 0.006 0.000 0.269 122 L C 1.464 178.274 176.870 -0.100 0.000 1.012 122 L CA -1.095 53.639 54.840 -0.177 0.000 0.815 122 L CB 1.525 43.408 42.059 -0.293 0.000 1.295 122 L HN 0.561 nan 8.230 nan 0.000 0.438 123 K N 0.176 120.513 120.400 -0.105 0.000 2.097 123 K HA -0.062 4.262 4.320 0.006 0.000 0.206 123 K C 0.777 177.360 176.600 -0.029 0.000 1.049 123 K CA 1.202 57.453 56.287 -0.059 0.000 0.933 123 K CB 0.070 32.533 32.500 -0.062 0.000 0.717 123 K HN 0.666 nan 8.250 nan 0.000 0.442 124 S N -1.876 113.805 115.700 -0.032 0.000 2.704 124 S HA 0.530 5.003 4.470 0.006 0.000 0.296 124 S C 0.559 175.189 174.600 0.051 0.000 1.138 124 S CA -0.379 57.840 58.200 0.031 0.000 0.875 124 S CB 1.766 65.019 63.200 0.088 0.000 1.151 124 S HN 0.049 nan 8.310 nan 0.000 0.500 125 A N 0.100 122.964 122.820 0.074 0.000 2.067 125 A HA 0.161 4.485 4.320 0.006 0.000 0.219 125 A C 0.734 178.454 177.584 0.227 0.000 1.158 125 A CA 0.707 52.815 52.037 0.118 0.000 0.661 125 A CB -1.440 17.572 19.000 0.020 0.000 0.801 125 A HN 1.304 nan 8.150 nan 0.000 0.452 126 Y N -1.505 118.827 120.300 0.054 0.000 2.552 126 Y HA -0.366 4.187 4.550 0.006 0.000 0.053 126 Y C 0.831 176.806 175.900 0.125 0.000 1.736 126 Y CA 0.347 58.475 58.100 0.048 0.000 1.384 126 Y CB -0.337 38.088 38.460 -0.059 0.000 2.030 126 Y HN 0.597 nan 8.280 nan 0.000 0.262 127 Y N 5.862 126.053 120.300 -0.180 0.000 2.314 127 Y HA 0.233 4.786 4.550 0.005 0.000 0.294 127 Y C -1.340 174.381 175.900 -0.299 0.000 1.119 127 Y CA 0.649 58.660 58.100 -0.148 0.000 1.179 127 Y CB -1.173 37.246 38.460 -0.069 0.000 1.025 127 Y HN 0.285 nan 8.280 nan 0.000 0.541 128 P HA 0.068 nan 4.420 nan 0.000 0.256 128 P C 1.235 178.213 177.300 -0.536 0.000 1.384 128 P CA -0.002 62.483 63.100 -1.025 0.000 0.879 128 P CB -0.780 29.973 31.700 -1.578 0.000 1.403 129 F N 1.342 120.991 119.950 -0.501 0.000 2.063 129 F HA -0.295 4.236 4.527 0.006 0.000 0.298 129 F C 1.734 177.375 175.800 -0.265 0.000 1.105 129 F CA 1.607 59.489 58.000 -0.196 0.000 1.215 129 F CB -0.367 38.437 39.000 -0.328 0.000 0.972 129 F HN -0.208 nan 8.300 nan 0.000 0.483 130 L N -0.294 120.618 121.223 -0.518 0.000 2.093 130 L HA -0.210 4.133 4.340 0.006 0.000 0.208 130 L C 2.424 179.116 176.870 -0.297 0.000 1.085 130 L CA 1.070 55.571 54.840 -0.565 0.000 0.755 130 L CB -0.746 41.083 42.059 -0.382 0.000 0.904 130 L HN 0.212 nan 8.230 nan 0.000 0.435 131 Q N 0.066 119.759 119.800 -0.179 0.000 2.170 131 Q HA -0.188 4.155 4.340 0.006 0.000 0.203 131 Q C 2.017 177.951 176.000 -0.111 0.000 0.976 131 Q CA 1.361 57.108 55.803 -0.094 0.000 0.858 131 Q CB -0.069 28.616 28.738 -0.088 0.000 0.907 131 Q HN 0.483 nan 8.270 nan 0.000 0.433 132 E N -0.648 119.499 120.200 -0.087 0.000 2.170 132 E HA -0.081 4.272 4.350 0.006 0.000 0.191 132 E C 1.392 178.007 176.600 0.025 0.000 0.981 132 E CA 0.194 56.611 56.400 0.028 0.000 0.830 132 E CB 0.066 29.870 29.700 0.172 0.000 0.775 132 E HN 0.170 nan 8.360 nan 0.000 0.470 133 L N 0.799 121.936 121.223 -0.143 0.000 2.191 133 L HA -0.112 4.231 4.340 0.006 0.000 0.212 133 L C 2.177 179.002 176.870 -0.075 0.000 1.103 133 L CA 1.453 56.194 54.840 -0.164 0.000 0.769 133 L CB -0.831 40.965 42.059 -0.439 0.000 0.908 133 L HN 0.045 nan 8.230 nan 0.000 0.438 134 A N -1.554 121.216 122.820 -0.083 0.000 2.208 134 A HA 0.091 4.414 4.320 0.006 0.000 0.209 134 A C 1.236 178.800 177.584 -0.034 0.000 1.161 134 A CA -0.045 51.969 52.037 -0.040 0.000 0.782 134 A CB -0.420 18.583 19.000 0.006 0.000 0.816 134 A HN 0.267 nan 8.150 nan 0.000 0.477 135 L N -0.685 120.518 121.223 -0.032 0.000 2.473 135 L HA 0.112 4.455 4.340 0.006 0.000 0.268 135 L C -1.317 175.571 176.870 0.030 0.000 1.215 135 L CA -1.583 53.244 54.840 -0.022 0.000 0.823 135 L CB 0.240 42.322 42.059 0.038 0.000 1.099 135 L HN 0.028 nan 8.230 nan 0.000 0.483 136 P HA -0.138 nan 4.420 nan 0.000 0.216 136 P C -0.661 176.644 177.300 0.008 0.000 1.150 136 P CA 1.437 64.569 63.100 0.053 0.000 0.843 136 P CB 0.165 31.911 31.700 0.078 0.000 0.787 137 R N -2.953 117.560 120.500 0.021 0.000 2.663 137 R HA 0.382 4.725 4.340 0.006 0.000 0.267 137 R C -2.886 173.386 176.300 -0.045 0.000 1.038 137 R CA -1.623 54.423 56.100 -0.090 0.000 0.886 137 R CB 0.395 30.590 30.300 -0.175 0.000 1.249 137 R HN -0.226 nan 8.270 nan 0.000 0.463 138 P HA 0.217 nan 4.420 nan 0.000 0.275 138 P C -0.465 176.398 177.300 -0.728 0.000 1.310 138 P CA -0.012 62.727 63.100 -0.602 0.000 0.904 138 P CB 0.265 31.400 31.700 -0.943 0.000 1.381 139 F N 1.233 120.950 119.950 -0.387 0.000 2.954 139 F HA 0.326 4.856 4.527 0.005 0.000 0.300 139 F C 1.260 176.564 175.800 -0.826 0.000 1.206 139 F CA -0.208 57.405 58.000 -0.645 0.000 1.345 139 F CB -0.141 38.576 39.000 -0.471 0.000 1.206 139 F HN -0.284 nan 8.300 nan 0.000 0.537 140 R N -0.546 119.577 120.500 -0.628 0.000 2.923 140 R HA 0.666 5.009 4.340 0.006 0.000 0.252 140 R C -1.375 174.507 176.300 -0.698 0.000 1.130 140 R CA -0.988 54.711 56.100 -0.667 0.000 1.043 140 R CB 1.585 31.800 30.300 -0.142 0.000 1.205 140 R HN -0.021 nan 8.270 nan 0.000 0.495 141 F N 0.989 121.068 119.950 0.215 0.000 2.460 141 F HA 0.469 5.000 4.527 0.005 0.000 0.341 141 F C 0.191 176.318 175.800 0.546 0.000 1.130 141 F CA -0.683 57.547 58.000 0.383 0.000 0.962 141 F CB 1.245 40.551 39.000 0.511 0.000 1.171 141 F HN 0.208 nan 8.300 nan 0.000 0.436 142 I N 2.707 123.553 120.570 0.461 0.000 2.488 142 I HA 0.677 4.850 4.170 0.006 0.000 0.299 142 I C 0.142 176.281 176.117 0.036 0.000 0.984 142 I CA -0.785 60.729 61.300 0.357 0.000 1.250 142 I CB 1.251 39.299 38.000 0.079 0.000 1.389 142 I HN 0.746 nan 8.210 nan 0.000 0.488 143 A N 8.235 130.669 122.820 -0.643 0.000 2.561 143 A HA 0.185 4.508 4.320 0.006 0.000 0.251 143 A C -1.885 175.389 177.584 -0.517 0.000 1.062 143 A CA -0.709 50.605 52.037 -1.205 0.000 0.761 143 A CB -0.495 17.928 19.000 -0.961 0.000 0.986 143 A HN 0.668 nan 8.150 nan 0.000 0.510 144 P HA -0.175 nan 4.420 nan 0.000 0.221 144 P C 1.629 178.530 177.300 -0.665 0.000 1.145 144 P CA 1.709 64.179 63.100 -1.050 0.000 0.795 144 P CB 0.035 31.252 31.700 -0.805 0.000 0.775 145 S N -1.148 114.333 115.700 -0.365 0.000 2.465 145 S HA -0.180 4.294 4.470 0.006 0.000 0.241 145 S C 1.596 176.127 174.600 -0.115 0.000 1.000 145 S CA 0.976 59.055 58.200 -0.202 0.000 0.964 145 S CB -0.874 62.239 63.200 -0.144 0.000 0.763 145 S HN 0.150 nan 8.310 nan 0.000 0.512 146 Q N 0.098 119.854 119.800 -0.074 0.000 2.282 146 Q HA 0.397 4.740 4.340 0.006 0.000 0.206 146 Q C -0.027 176.092 176.000 0.199 0.000 0.878 146 Q CA -0.254 55.577 55.803 0.046 0.000 0.944 146 Q CB -0.204 28.558 28.738 0.041 0.000 1.100 146 Q HN 0.647 nan 8.270 nan 0.000 0.509 147 F N 1.716 121.624 119.950 -0.070 0.000 2.545 147 F HA 0.022 4.552 4.527 0.005 0.000 0.348 147 F C 0.980 176.733 175.800 -0.079 0.000 1.163 147 F CA -0.027 57.939 58.000 -0.056 0.000 1.331 147 F CB 0.609 39.586 39.000 -0.040 0.000 1.138 147 F HN -0.313 nan 8.300 nan 0.000 0.602 148 K N 1.854 122.314 120.400 0.101 0.000 2.265 148 K HA 0.201 4.525 4.320 0.006 0.000 0.267 148 K C -0.532 176.080 176.600 0.020 0.000 0.994 148 K CA -0.616 55.687 56.287 0.027 0.000 0.860 148 K CB 1.013 33.516 32.500 0.005 0.000 1.099 148 K HN 0.614 nan 8.250 nan 0.000 0.448 149 N N 3.292 121.975 118.700 -0.028 0.000 2.725 149 N HA -0.220 4.524 4.740 0.006 0.000 0.251 149 N C -0.790 174.793 175.510 0.122 0.000 1.031 149 N CA 0.493 53.547 53.050 0.007 0.000 0.720 149 N CB -1.137 37.387 38.487 0.061 0.000 0.930 149 N HN 0.805 nan 8.380 nan 0.000 0.543 150 H N -3.548 115.635 119.070 0.189 0.000 2.958 150 H HA -0.160 4.399 4.556 0.006 0.000 0.274 150 H C -0.137 175.342 175.328 0.251 0.000 1.184 150 H CA 1.442 57.668 56.048 0.296 0.000 1.143 150 H CB -0.979 28.896 29.762 0.187 0.000 1.297 150 H HN 0.521 nan 8.280 nan 0.000 0.356 151 E N -0.392 119.885 120.200 0.128 0.000 2.392 151 E HA 0.395 4.749 4.350 0.006 0.000 0.269 151 E C 1.232 177.619 176.600 -0.355 0.000 0.924 151 E CA 0.165 56.494 56.400 -0.118 0.000 0.784 151 E CB 1.537 31.221 29.700 -0.026 0.000 1.292 151 E HN 0.224 nan 8.360 nan 0.000 0.447 152 T N -3.365 110.959 114.554 -0.384 0.000 2.959 152 T HA 0.032 4.385 4.350 0.006 0.000 0.254 152 T C 1.667 176.289 174.700 -0.130 0.000 1.003 152 T CA 0.174 62.100 62.100 -0.290 0.000 0.950 152 T CB -0.119 68.573 68.868 -0.294 0.000 1.090 152 T HN 0.490 nan 8.240 nan 0.000 0.503 153 M N 1.224 120.773 119.600 -0.085 0.000 2.358 153 M HA 0.145 4.629 4.480 0.006 0.000 0.264 153 M C 0.740 177.019 176.300 -0.035 0.000 1.064 153 M CA 1.360 56.639 55.300 -0.036 0.000 1.093 153 M CB -0.645 31.945 32.600 -0.016 0.000 1.401 153 M HN -0.027 nan 8.290 nan 0.000 0.440 154 N N 1.241 119.916 118.700 -0.041 0.000 2.214 154 N HA 0.362 5.105 4.740 0.006 0.000 0.214 154 N C 0.377 175.865 175.510 -0.036 0.000 1.132 154 N CA 0.874 53.907 53.050 -0.029 0.000 0.856 154 N CB 1.243 39.720 38.487 -0.017 0.000 1.020 154 N HN 0.612 nan 8.380 nan 0.000 0.509 155 G N 1.017 109.785 108.800 -0.053 0.000 2.440 155 G HA2 0.028 3.992 3.960 0.006 0.000 0.684 155 G HA3 0.028 3.992 3.960 0.006 0.000 0.684 155 G C -1.002 173.862 174.900 -0.061 0.000 1.309 155 G CA -0.710 44.358 45.100 -0.055 0.000 0.931 155 G HN 0.177 nan 8.290 nan 0.000 0.612 156 I N -2.595 117.945 120.570 -0.052 0.000 3.206 156 I HA 0.807 4.980 4.170 0.006 0.000 0.313 156 I C 0.775 176.888 176.117 -0.007 0.000 1.103 156 I CA -1.404 59.880 61.300 -0.027 0.000 0.985 156 I CB 1.798 39.773 38.000 -0.042 0.000 1.240 156 I HN 0.640 nan 8.210 nan 0.000 0.464 157 K N 1.356 121.765 120.400 0.014 0.000 2.890 157 K HA 0.542 4.865 4.320 0.006 0.000 0.187 157 K C 0.381 176.985 176.600 0.006 0.000 1.103 157 K CA 0.075 56.366 56.287 0.007 0.000 1.284 157 K CB -0.217 32.288 32.500 0.008 0.000 1.754 157 K HN 0.735 nan 8.250 nan 0.000 0.471 158 A N 2.574 125.402 122.820 0.013 0.000 2.310 158 A HA 0.300 4.624 4.320 0.006 0.000 0.299 158 A C -2.339 175.275 177.584 0.049 0.000 1.147 158 A CA -1.485 50.561 52.037 0.016 0.000 0.818 158 A CB 0.189 19.195 19.000 0.010 0.000 1.096 158 A HN 0.226 nan 8.150 nan 0.000 0.495 159 P HA 0.137 nan 4.420 nan 0.000 0.230 159 P C -0.777 176.595 177.300 0.119 0.000 1.791 159 P CA 0.153 63.339 63.100 0.143 0.000 1.020 159 P CB -0.329 31.420 31.700 0.082 0.000 1.977 160 I N 1.834 122.506 120.570 0.171 0.000 2.291 160 I HA 0.338 4.512 4.170 0.006 0.000 0.292 160 I C 1.227 177.546 176.117 0.336 0.000 1.064 160 I CA -0.095 61.301 61.300 0.159 0.000 1.269 160 I CB 0.673 38.726 38.000 0.089 0.000 1.418 160 I HN 0.145 nan 8.210 nan 0.000 0.485 161 G N 3.781 112.729 108.800 0.248 0.000 2.887 161 G HA2 0.473 4.436 3.960 0.006 0.000 0.277 161 G HA3 0.473 4.436 3.960 0.006 0.000 0.277 161 G C 0.620 175.786 174.900 0.443 0.000 1.346 161 G CA -0.000 45.361 45.100 0.435 0.000 1.058 161 G HN 0.504 nan 8.290 nan 0.000 0.535 162 T N -2.741 112.005 114.554 0.319 0.000 3.060 162 T HA 0.342 4.695 4.350 0.006 0.000 0.249 162 T C 1.228 176.132 174.700 0.341 0.000 1.079 162 T CA 0.608 62.822 62.100 0.190 0.000 1.013 162 T CB 0.121 68.945 68.868 -0.075 0.000 0.975 162 T HN 0.728 nan 8.240 nan 0.000 0.518 163 G N 2.397 111.329 108.800 0.220 0.000 2.621 163 G HA2 0.440 4.403 3.960 0.006 0.000 0.271 163 G HA3 0.440 4.403 3.960 0.006 0.000 0.271 163 G C -1.403 173.302 174.900 -0.324 0.000 1.236 163 G CA -1.299 43.851 45.100 0.083 0.000 0.958 163 G HN 0.096 nan 8.290 nan 0.000 0.512 164 P HA 0.039 nan 4.420 nan 0.000 0.241 164 P C -0.592 176.052 177.300 -1.093 0.000 1.191 164 P CA 0.601 62.886 63.100 -1.359 0.000 0.771 164 P CB 0.210 30.954 31.700 -1.593 0.000 0.929 165 W N 0.094 121.298 121.300 -0.160 0.000 2.736 165 W HA 0.557 5.221 4.660 0.006 0.000 0.335 165 W C -0.172 176.388 176.519 0.069 0.000 1.059 165 W CA -0.854 56.485 57.345 -0.010 0.000 1.226 165 W CB 1.342 30.793 29.460 -0.016 0.000 1.416 165 W HN -0.356 nan 8.180 nan 0.000 0.505 166 I N 3.520 124.315 120.570 0.375 0.000 2.406 166 I HA 0.215 4.389 4.170 0.006 0.000 0.290 166 I C -0.627 175.568 176.117 0.130 0.000 0.999 166 I CA -1.227 60.193 61.300 0.200 0.000 1.124 166 I CB 1.384 39.449 38.000 0.109 0.000 1.289 166 I HN 0.144 nan 8.210 nan 0.000 0.441 167 L N 6.467 127.635 121.223 -0.091 0.000 2.369 167 L HA 0.121 4.464 4.340 0.006 0.000 0.279 167 L C 0.953 177.661 176.870 -0.269 0.000 1.108 167 L CA 0.833 55.365 54.840 -0.514 0.000 0.852 167 L CB 0.724 42.447 42.059 -0.560 0.000 1.169 167 L HN 0.725 nan 8.230 nan 0.000 0.452 168 Q N 3.237 122.889 119.800 -0.247 0.000 2.324 168 Q HA 0.183 4.527 4.340 0.006 0.000 0.207 168 Q C -0.118 175.830 176.000 -0.086 0.000 0.928 168 Q CA 0.490 56.231 55.803 -0.103 0.000 0.890 168 Q CB 0.483 29.199 28.738 -0.037 0.000 1.001 168 Q HN 0.776 nan 8.270 nan 0.000 0.517 169 E N -0.225 119.912 120.200 -0.106 0.000 2.354 169 E HA 0.345 4.699 4.350 0.006 0.000 0.283 169 E C -1.776 174.798 176.600 -0.043 0.000 0.938 169 E CA -0.423 55.964 56.400 -0.023 0.000 0.777 169 E CB 2.104 31.861 29.700 0.096 0.000 1.222 169 E HN 0.037 nan 8.360 nan 0.000 0.423 170 S N 3.117 118.767 115.700 -0.084 0.000 2.538 170 S HA 0.500 4.974 4.470 0.006 0.000 0.288 170 S C -1.130 173.320 174.600 -0.250 0.000 1.108 170 S CA -0.857 57.252 58.200 -0.152 0.000 0.971 170 S CB 1.577 64.690 63.200 -0.145 0.000 1.041 170 S HN 0.295 nan 8.310 nan 0.000 0.483 171 K N 2.537 122.656 120.400 -0.467 0.000 2.545 171 K HA 0.328 4.652 4.320 0.006 0.000 0.252 171 K C -1.106 175.291 176.600 -0.339 0.000 0.948 171 K CA -0.823 55.157 56.287 -0.511 0.000 0.827 171 K CB 1.686 33.580 32.500 -1.010 0.000 1.128 171 K HN 0.580 nan 8.250 nan 0.000 0.429 172 L N 4.558 125.666 121.223 -0.192 0.000 2.540 172 L HA -0.029 4.314 4.340 0.006 0.000 0.276 172 L C 0.426 177.240 176.870 -0.093 0.000 1.212 172 L CA 1.147 55.918 54.840 -0.114 0.000 0.893 172 L CB -0.234 41.778 42.059 -0.079 0.000 1.138 172 L HN 0.729 nan 8.230 nan 0.000 0.491 173 N N 2.708 121.378 118.700 -0.051 0.000 2.741 173 N HA -0.210 4.534 4.740 0.006 0.000 0.251 173 N C 0.271 175.776 175.510 -0.008 0.000 1.112 173 N CA 1.200 54.240 53.050 -0.016 0.000 0.750 173 N CB -0.499 37.979 38.487 -0.014 0.000 1.119 173 N HN 0.751 nan 8.380 nan 0.000 0.561 174 Q N -1.494 118.278 119.800 -0.047 0.000 2.379 174 Q HA 0.215 4.558 4.340 0.006 0.000 0.184 174 Q C 0.107 176.191 176.000 0.141 0.000 0.663 174 Q CA 0.892 56.701 55.803 0.010 0.000 0.870 174 Q CB 0.757 29.446 28.738 -0.083 0.000 1.238 174 Q HN 0.512 nan 8.270 nan 0.000 0.475 175 Y N -1.617 118.728 120.300 0.075 0.000 2.702 175 Y HA 0.671 5.224 4.550 0.005 0.000 0.336 175 Y C -1.844 174.110 175.900 0.089 0.000 1.203 175 Y CA -1.367 56.798 58.100 0.107 0.000 1.072 175 Y CB 0.795 39.308 38.460 0.088 0.000 1.327 175 Y HN -0.219 nan 8.280 nan 0.000 0.456 176 D N 1.196 121.828 120.400 0.386 0.000 2.780 176 D HA 0.552 5.196 4.640 0.006 0.000 0.242 176 D C -1.385 175.111 176.300 0.327 0.000 1.135 176 D CA -0.473 53.669 54.000 0.237 0.000 0.859 176 D CB 3.285 44.140 40.800 0.092 0.000 1.530 176 D HN 0.461 nan 8.370 nan 0.000 0.493 177 V N 2.517 122.504 119.914 0.122 0.000 2.417 177 V HA 0.449 4.573 4.120 0.006 0.000 0.291 177 V C -0.582 175.459 176.094 -0.088 0.000 1.024 177 V CA -0.635 61.725 62.300 0.100 0.000 0.861 177 V CB 0.981 32.839 31.823 0.058 0.000 0.985 177 V HN 0.355 nan 8.190 nan 0.000 0.436 178 F N 3.698 123.685 119.950 0.062 0.000 2.492 178 F HA 0.782 5.312 4.527 0.006 0.000 0.327 178 F C 0.209 176.068 175.800 0.099 0.000 1.079 178 F CA -0.789 57.248 58.000 0.061 0.000 0.967 178 F CB 2.122 41.120 39.000 -0.003 0.000 1.169 178 F HN 0.401 nan 8.300 nan 0.000 0.472 179 V N 0.002 120.124 119.914 0.345 0.000 2.864 179 V HA 0.712 4.836 4.120 0.006 0.000 0.314 179 V C -0.502 175.831 176.094 0.399 0.000 1.073 179 V CA -1.459 61.028 62.300 0.313 0.000 0.956 179 V CB 1.732 33.648 31.823 0.156 0.000 1.023 179 V HN 0.836 nan 8.190 nan 0.000 0.435 180 R N 1.554 122.227 120.500 0.288 0.000 2.643 180 R HA 0.264 4.607 4.340 0.006 0.000 0.270 180 R C 0.045 176.306 176.300 -0.065 0.000 1.061 180 R CA -0.178 55.887 56.100 -0.057 0.000 1.107 180 R CB 0.149 30.291 30.300 -0.263 0.000 0.999 180 R HN 0.800 nan 8.270 nan 0.000 0.460 181 N N 2.018 120.609 118.700 -0.181 0.000 2.402 181 N HA -0.039 4.705 4.740 0.006 0.000 0.259 181 N C -0.021 175.461 175.510 -0.046 0.000 1.167 181 N CA -0.027 52.980 53.050 -0.072 0.000 0.949 181 N CB 0.810 39.254 38.487 -0.072 0.000 1.212 181 N HN 0.615 nan 8.380 nan 0.000 0.493 182 E N 2.027 122.223 120.200 -0.006 0.000 2.409 182 E HA -0.059 4.295 4.350 0.006 0.000 0.198 182 E C -0.120 176.493 176.600 0.022 0.000 1.024 182 E CA 0.650 57.050 56.400 0.001 0.000 0.861 182 E CB 0.130 29.835 29.700 0.009 0.000 0.788 182 E HN 0.565 nan 8.360 nan 0.000 0.521 183 N N 0.321 119.050 118.700 0.048 0.000 2.328 183 N HA -0.031 4.712 4.740 0.006 0.000 0.247 183 N C -0.366 175.204 175.510 0.100 0.000 1.165 183 N CA -0.209 52.878 53.050 0.062 0.000 0.873 183 N CB 0.152 38.678 38.487 0.066 0.000 1.125 183 N HN 0.095 nan 8.380 nan 0.000 0.513 184 Y N 2.188 122.444 120.300 -0.073 0.000 2.610 184 Y HA -0.101 4.452 4.550 0.006 0.000 0.332 184 Y C 1.689 177.519 175.900 -0.116 0.000 1.201 184 Y CA -0.615 57.408 58.100 -0.128 0.000 1.465 184 Y CB 0.387 38.688 38.460 -0.266 0.000 1.283 184 Y HN 0.234 nan 8.280 nan 0.000 0.563 185 W N 4.905 125.784 121.300 -0.701 0.000 2.392 185 W HA 0.092 4.755 4.660 0.006 0.000 0.279 185 W C 0.328 176.414 176.519 -0.723 0.000 1.225 185 W CA 0.753 57.726 57.345 -0.620 0.000 1.233 185 W CB -1.041 28.101 29.460 -0.531 0.000 1.122 185 W HN 0.648 nan 8.180 nan 0.000 0.561 186 G N 0.832 108.368 108.800 -2.107 0.000 2.849 186 G HA2 0.182 4.146 3.960 0.006 0.000 0.174 186 G HA3 0.182 4.146 3.960 0.006 0.000 0.174 186 G C -0.868 173.682 174.900 -0.583 0.000 1.370 186 G CA -0.800 43.408 45.100 -1.486 0.000 1.040 186 G HN 0.100 nan 8.290 nan 0.000 0.582 187 E N 0.233 120.270 120.200 -0.272 0.000 2.360 187 E HA 0.146 4.499 4.350 0.006 0.000 0.269 187 E C -0.038 176.566 176.600 0.006 0.000 1.022 187 E CA -0.239 56.111 56.400 -0.083 0.000 0.887 187 E CB 0.541 30.216 29.700 -0.042 0.000 0.990 187 E HN 0.264 nan 8.360 nan 0.000 0.426 188 K N 5.281 125.662 120.400 -0.031 0.000 2.379 188 K HA 0.162 4.486 4.320 0.006 0.000 0.284 188 K C -2.279 174.262 176.600 -0.098 0.000 1.044 188 K CA -1.552 54.698 56.287 -0.061 0.000 0.974 188 K CB 0.516 32.987 32.500 -0.049 0.000 0.962 188 K HN 0.276 nan 8.250 nan 0.000 0.474 189 P HA -0.011 nan 4.420 nan 0.000 0.269 189 P C -0.362 176.915 177.300 -0.039 0.000 1.209 189 P CA -0.023 62.988 63.100 -0.149 0.000 0.776 189 P CB 1.109 32.564 31.700 -0.408 0.000 0.876 190 A N 3.906 126.747 122.820 0.035 0.000 1.968 190 A HA -0.027 4.296 4.320 0.006 0.000 0.217 190 A C 1.060 178.693 177.584 0.082 0.000 1.169 190 A CA 1.026 53.091 52.037 0.047 0.000 0.638 190 A CB -0.546 18.484 19.000 0.049 0.000 0.812 190 A HN 0.464 nan 8.150 nan 0.000 0.446 191 I N 0.380 121.049 120.570 0.165 0.000 2.395 191 I HA 0.138 4.311 4.170 0.006 0.000 0.289 191 I C 0.798 177.072 176.117 0.262 0.000 1.023 191 I CA 0.178 61.606 61.300 0.213 0.000 1.350 191 I CB 1.256 39.417 38.000 0.267 0.000 1.409 191 I HN 0.287 nan 8.210 nan 0.000 0.507 192 K N 4.014 124.520 120.400 0.177 0.000 2.242 192 K HA 0.096 4.419 4.320 0.006 0.000 0.200 192 K C 0.549 177.282 176.600 0.223 0.000 1.050 192 K CA 0.488 56.872 56.287 0.162 0.000 0.981 192 K CB 0.644 33.193 32.500 0.082 0.000 0.795 192 K HN 0.423 nan 8.250 nan 0.000 0.477 193 K N 1.100 121.598 120.400 0.163 0.000 2.501 193 K HA 0.391 4.714 4.320 0.006 0.000 0.252 193 K C -1.719 174.859 176.600 -0.036 0.000 0.934 193 K CA -0.471 55.876 56.287 0.100 0.000 0.797 193 K CB 1.577 34.106 32.500 0.049 0.000 1.270 193 K HN -0.105 nan 8.250 nan 0.000 0.431 194 I N 2.769 123.269 120.570 -0.117 0.000 2.478 194 I HA 0.229 4.402 4.170 0.006 0.000 0.287 194 I C -0.752 175.236 176.117 -0.215 0.000 1.042 194 I CA -0.786 60.301 61.300 -0.356 0.000 1.067 194 I CB 2.364 39.869 38.000 -0.825 0.000 1.233 194 I HN 0.509 nan 8.210 nan 0.000 0.431 195 T N 5.890 120.289 114.554 -0.258 0.000 2.771 195 T HA 0.524 4.877 4.350 0.006 0.000 0.281 195 T C -0.596 173.990 174.700 -0.190 0.000 0.982 195 T CA -0.238 61.803 62.100 -0.097 0.000 0.978 195 T CB 0.510 69.324 68.868 -0.090 0.000 0.930 195 T HN 0.114 nan 8.240 nan 0.000 0.447 196 F N 3.382 123.394 119.950 0.102 0.000 2.361 196 F HA 0.384 4.914 4.527 0.006 0.000 0.364 196 F C 0.761 176.679 175.800 0.198 0.000 1.120 196 F CA -1.175 56.915 58.000 0.150 0.000 1.102 196 F CB 0.693 39.825 39.000 0.220 0.000 1.183 196 F HN 0.347 nan 8.300 nan 0.000 0.476 197 N N 2.208 121.080 118.700 0.286 0.000 2.488 197 N HA 0.189 4.933 4.740 0.006 0.000 0.274 197 N C -0.576 175.101 175.510 0.278 0.000 1.111 197 N CA -0.297 52.908 53.050 0.260 0.000 0.974 197 N CB 1.591 40.175 38.487 0.162 0.000 1.089 197 N HN 0.214 nan 8.380 nan 0.000 0.465 198 V N 4.230 124.290 119.914 0.243 0.000 2.415 198 V HA 0.206 4.329 4.120 0.006 0.000 0.267 198 V C 0.511 176.685 176.094 0.133 0.000 1.042 198 V CA -0.014 62.404 62.300 0.197 0.000 1.000 198 V CB -0.558 31.353 31.823 0.147 0.000 1.015 198 V HN 0.474 nan 8.190 nan 0.000 0.478 199 I N 7.953 128.590 120.570 0.113 0.000 2.563 199 I HA 0.285 4.459 4.170 0.006 0.000 0.276 199 I C -1.621 174.505 176.117 0.015 0.000 1.074 199 I CA -1.513 59.827 61.300 0.065 0.000 1.124 199 I CB 2.285 40.330 38.000 0.075 0.000 1.225 199 I HN 0.396 nan 8.210 nan 0.000 0.482 200 P HA -0.103 nan 4.420 nan 0.000 0.221 200 P C 0.264 177.535 177.300 -0.050 0.000 1.150 200 P CA 1.085 64.163 63.100 -0.038 0.000 0.800 200 P CB 0.285 31.971 31.700 -0.023 0.000 0.787 201 D N 0.454 120.837 120.400 -0.027 0.000 2.280 201 D HA 0.082 4.726 4.640 0.006 0.000 0.243 201 D C -1.400 174.880 176.300 -0.032 0.000 1.129 201 D CA -2.399 51.584 54.000 -0.029 0.000 0.848 201 D CB 1.692 42.485 40.800 -0.012 0.000 1.107 201 D HN -0.033 nan 8.370 nan 0.000 0.471 202 P HA -0.155 nan 4.420 nan 0.000 0.218 202 P C 1.280 178.563 177.300 -0.028 0.000 1.149 202 P CA 1.370 64.437 63.100 -0.054 0.000 0.817 202 P CB -0.030 31.622 31.700 -0.079 0.000 0.785 203 T N -3.354 111.185 114.554 -0.026 0.000 2.857 203 T HA -0.080 4.274 4.350 0.006 0.000 0.266 203 T C 1.812 176.520 174.700 0.015 0.000 1.048 203 T CA 1.837 63.928 62.100 -0.015 0.000 1.139 203 T CB -1.747 67.109 68.868 -0.020 0.000 0.874 203 T HN 0.028 nan 8.240 nan 0.000 0.455 204 T N 1.607 116.171 114.554 0.016 0.000 2.867 204 T HA 0.039 4.392 4.350 0.006 0.000 0.268 204 T C 2.152 176.886 174.700 0.056 0.000 1.057 204 T CA 0.814 62.934 62.100 0.033 0.000 1.136 204 T CB -0.211 68.673 68.868 0.026 0.000 0.874 204 T HN 0.427 nan 8.240 nan 0.000 0.466 205 R N 1.126 121.657 120.500 0.052 0.000 2.081 205 R HA 0.010 4.353 4.340 0.006 0.000 0.235 205 R C 2.846 179.233 176.300 0.144 0.000 1.131 205 R CA 1.341 57.491 56.100 0.084 0.000 0.960 205 R CB -0.500 29.832 30.300 0.052 0.000 0.856 205 R HN 0.379 nan 8.270 nan 0.000 0.436 206 A N 0.689 123.594 122.820 0.141 0.000 1.902 206 A HA -0.106 4.218 4.320 0.006 0.000 0.217 206 A C 2.368 180.120 177.584 0.280 0.000 1.181 206 A CA 1.333 53.526 52.037 0.259 0.000 0.623 206 A CB -0.457 18.623 19.000 0.134 0.000 0.818 206 A HN 0.112 nan 8.150 nan 0.000 0.443 207 V N -0.150 119.855 119.914 0.151 0.000 2.307 207 V HA -0.223 3.900 4.120 0.006 0.000 0.245 207 V C 3.068 179.207 176.094 0.074 0.000 1.045 207 V CA 1.842 64.205 62.300 0.104 0.000 1.024 207 V CB -1.271 30.589 31.823 0.060 0.000 0.651 207 V HN 0.609 nan 8.190 nan 0.000 0.449 208 A N -0.312 122.558 122.820 0.083 0.000 1.908 208 A HA -0.283 4.040 4.320 0.006 0.000 0.218 208 A C 2.124 179.736 177.584 0.045 0.000 1.181 208 A CA 2.291 54.365 52.037 0.061 0.000 0.627 208 A CB -0.742 18.308 19.000 0.082 0.000 0.818 208 A HN 0.560 nan 8.150 nan 0.000 0.445 209 F N 0.536 120.476 119.950 -0.017 0.000 2.113 209 F HA -0.100 4.429 4.527 0.003 0.000 0.297 209 F C 2.164 177.857 175.800 -0.177 0.000 1.103 209 F CA 2.080 60.025 58.000 -0.091 0.000 1.248 209 F CB -0.324 38.605 39.000 -0.119 0.000 0.999 209 F HN 0.393 nan 8.300 nan 0.000 0.475 210 E N -0.497 119.513 120.200 -0.318 0.000 2.150 210 E HA -0.195 4.159 4.350 0.006 0.000 0.193 210 E C 1.990 178.424 176.600 -0.277 0.000 0.985 210 E CA 1.576 57.708 56.400 -0.446 0.000 0.814 210 E CB -0.200 29.445 29.700 -0.091 0.000 0.752 210 E HN 0.544 nan 8.360 nan 0.000 0.466 211 T N -3.367 111.083 114.554 -0.173 0.000 3.035 211 T HA 0.108 4.462 4.350 0.006 0.000 0.268 211 T C 1.547 176.154 174.700 -0.155 0.000 1.109 211 T CA 0.783 62.814 62.100 -0.114 0.000 1.119 211 T CB 0.146 68.981 68.868 -0.056 0.000 0.900 211 T HN 0.333 nan 8.240 nan 0.000 0.503 212 G N 1.085 109.729 108.800 -0.261 0.000 2.176 212 G HA2 -0.295 3.669 3.960 0.006 0.000 0.253 212 G HA3 -0.295 3.669 3.960 0.006 0.000 0.253 212 G C 0.505 175.327 174.900 -0.131 0.000 0.979 212 G CA 0.502 45.465 45.100 -0.227 0.000 0.641 212 G HN 0.561 nan 8.290 nan 0.000 0.530 213 D N 0.384 120.728 120.400 -0.094 0.000 2.144 213 D HA 0.022 4.665 4.640 0.006 0.000 0.199 213 D C 1.641 177.926 176.300 -0.026 0.000 0.984 213 D CA 1.530 55.503 54.000 -0.045 0.000 0.834 213 D CB 0.000 40.789 40.800 -0.018 0.000 0.955 213 D HN 0.921 nan 8.370 nan 0.000 0.465 214 I N -3.483 117.083 120.570 -0.007 0.000 3.023 214 I HA 0.404 4.577 4.170 0.006 0.000 0.312 214 I C -0.128 176.031 176.117 0.072 0.000 1.056 214 I CA -0.784 60.540 61.300 0.040 0.000 1.033 214 I CB 2.119 40.177 38.000 0.096 0.000 1.233 214 I HN -0.378 nan 8.210 nan 0.000 0.462 215 D N 1.721 122.183 120.400 0.104 0.000 2.423 215 D HA 0.277 4.920 4.640 0.006 0.000 0.208 215 D C -0.208 176.260 176.300 0.281 0.000 1.068 215 D CA 0.745 54.834 54.000 0.149 0.000 0.860 215 D CB 1.482 42.321 40.800 0.065 0.000 0.992 215 D HN 0.349 nan 8.370 nan 0.000 0.504 216 L N 0.683 122.045 121.223 0.232 0.000 2.549 216 L HA 0.389 4.732 4.340 0.006 0.000 0.259 216 L C -2.212 174.738 176.870 0.132 0.000 0.934 216 L CA -0.510 54.425 54.840 0.158 0.000 0.865 216 L CB 1.979 44.122 42.059 0.140 0.000 1.352 216 L HN -0.244 nan 8.230 nan 0.000 0.410 217 L N 4.865 126.123 121.223 0.059 0.000 2.365 217 L HA 0.583 4.926 4.340 0.006 0.000 0.273 217 L C -1.645 175.312 176.870 0.145 0.000 1.000 217 L CA -0.682 54.215 54.840 0.095 0.000 0.819 217 L CB 2.109 44.174 42.059 0.011 0.000 1.284 217 L HN 0.723 nan 8.230 nan 0.000 0.418 218 Y N 2.245 122.579 120.300 0.058 0.000 2.362 218 Y HA 0.710 5.264 4.550 0.007 0.000 0.326 218 Y C -0.169 175.785 175.900 0.092 0.000 1.083 218 Y CA -0.277 57.847 58.100 0.040 0.000 1.073 218 Y CB 1.984 40.424 38.460 -0.033 0.000 1.211 218 Y HN 0.649 nan 8.280 nan 0.000 0.433 219 G N 3.894 112.717 108.800 0.039 0.000 2.341 219 G HA2 0.176 4.140 3.960 0.006 0.000 0.299 219 G HA3 0.176 4.140 3.960 0.006 0.000 0.299 219 G C -1.628 173.218 174.900 -0.091 0.000 1.274 219 G CA -0.765 44.389 45.100 0.090 0.000 0.853 219 G HN 0.800 nan 8.290 nan 0.000 0.493 220 N N -0.599 118.052 118.700 -0.083 0.000 2.452 220 N HA 0.229 4.972 4.740 0.006 0.000 0.296 220 N C 1.386 176.785 175.510 -0.185 0.000 1.304 220 N CA 0.413 53.385 53.050 -0.129 0.000 0.956 220 N CB 0.082 38.522 38.487 -0.078 0.000 1.106 220 N HN 0.608 nan 8.380 nan 0.000 0.555 221 E N -1.466 118.625 120.200 -0.181 0.000 2.333 221 E HA -0.089 4.264 4.350 0.006 0.000 0.198 221 E C 1.091 177.572 176.600 -0.199 0.000 1.007 221 E CA 1.414 57.691 56.400 -0.206 0.000 0.845 221 E CB -1.002 28.594 29.700 -0.174 0.000 0.766 221 E HN 0.756 nan 8.360 nan 0.000 0.507 222 G N 0.977 109.669 108.800 -0.181 0.000 3.141 222 G HA2 0.067 4.030 3.960 0.006 0.000 0.218 222 G HA3 0.067 4.030 3.960 0.006 0.000 0.218 222 G C 1.299 176.093 174.900 -0.176 0.000 1.170 222 G CA 0.180 45.175 45.100 -0.176 0.000 0.769 222 G HN 0.244 nan 8.290 nan 0.000 0.546 223 L N 0.393 121.506 121.223 -0.183 0.000 2.012 223 L HA 0.212 4.556 4.340 0.006 0.000 0.210 223 L C 0.893 177.694 176.870 -0.115 0.000 1.073 223 L CA 1.816 56.563 54.840 -0.156 0.000 0.748 223 L CB -0.121 41.848 42.059 -0.150 0.000 0.891 223 L HN 0.348 nan 8.230 nan 0.000 0.431 224 L N -6.661 114.490 121.223 -0.121 0.000 2.720 224 L HA 0.605 4.949 4.340 0.006 0.000 0.261 224 L C -2.778 174.025 176.870 -0.113 0.000 1.046 224 L CA -1.882 52.908 54.840 -0.083 0.000 0.886 224 L CB 0.837 42.886 42.059 -0.018 0.000 1.493 224 L HN -0.380 nan 8.230 nan 0.000 0.407 225 P HA 0.271 nan 4.420 nan 0.000 0.268 225 P C 0.345 177.564 177.300 -0.136 0.000 1.205 225 P CA -0.077 62.949 63.100 -0.124 0.000 0.771 225 P CB 0.763 32.386 31.700 -0.129 0.000 0.858 226 L N 1.722 122.879 121.223 -0.110 0.000 2.341 226 L HA -0.071 4.272 4.340 0.006 0.000 0.214 226 L C 1.803 178.567 176.870 -0.177 0.000 1.115 226 L CA 0.973 55.771 54.840 -0.070 0.000 0.820 226 L CB -0.587 41.457 42.059 -0.026 0.000 0.944 226 L HN 0.405 nan 8.230 nan 0.000 0.452 227 D N -1.398 118.810 120.400 -0.319 0.000 2.144 227 D HA -0.161 4.482 4.640 0.006 0.000 0.200 227 D C 1.845 177.804 176.300 -0.570 0.000 0.978 227 D CA 1.560 55.111 54.000 -0.749 0.000 0.833 227 D CB -0.738 39.777 40.800 -0.476 0.000 0.961 227 D HN 0.096 nan 8.370 nan 0.000 0.470 228 T N 0.095 114.393 114.554 -0.427 0.000 2.746 228 T HA -0.105 4.249 4.350 0.006 0.000 0.267 228 T C 1.501 175.738 174.700 -0.771 0.000 1.039 228 T CA 1.052 62.786 62.100 -0.610 0.000 1.142 228 T CB -0.670 67.841 68.868 -0.596 0.000 0.866 228 T HN 0.180 nan 8.240 nan 0.000 0.444 229 F N 2.429 122.030 119.950 -0.581 0.000 2.095 229 F HA -0.099 4.434 4.527 0.010 0.000 0.298 229 F C 2.474 178.139 175.800 -0.226 0.000 1.104 229 F CA 1.154 58.946 58.000 -0.346 0.000 1.232 229 F CB -0.735 38.144 39.000 -0.201 0.000 0.987 229 F HN 0.149 nan 8.300 nan 0.000 0.475 230 A N 0.545 123.215 122.820 -0.251 0.000 1.908 230 A HA -0.258 4.065 4.320 0.006 0.000 0.218 230 A C 2.383 179.820 177.584 -0.245 0.000 1.181 230 A CA 1.938 53.818 52.037 -0.262 0.000 0.627 230 A CB -0.981 17.835 19.000 -0.306 0.000 0.818 230 A HN 0.511 nan 8.150 nan 0.000 0.445 231 R N -1.605 118.725 120.500 -0.284 0.000 2.083 231 R HA -0.158 4.186 4.340 0.006 0.000 0.237 231 R C 1.817 178.154 176.300 0.061 0.000 1.137 231 R CA 1.931 57.954 56.100 -0.128 0.000 0.951 231 R CB -0.423 29.780 30.300 -0.162 0.000 0.851 231 R HN 0.424 nan 8.270 nan 0.000 0.434 232 F N 1.009 120.894 119.950 -0.109 0.000 2.126 232 F HA -0.181 4.347 4.527 0.002 0.000 0.299 232 F C 2.747 178.509 175.800 -0.064 0.000 1.096 232 F CA 1.515 59.510 58.000 -0.007 0.000 1.255 232 F CB -1.206 37.678 39.000 -0.194 0.000 0.997 232 F HN 0.198 nan 8.300 nan 0.000 0.479 233 S N -0.463 115.167 115.700 -0.116 0.000 2.442 233 S HA -0.202 4.272 4.470 0.006 0.000 0.236 233 S C 1.523 176.092 174.600 -0.052 0.000 1.007 233 S CA 1.013 59.097 58.200 -0.193 0.000 0.965 233 S CB -0.616 62.371 63.200 -0.356 0.000 0.773 233 S HN 0.575 nan 8.310 nan 0.000 0.504 234 Q N 0.725 120.526 119.800 0.001 0.000 2.360 234 Q HA 0.290 4.633 4.340 0.006 0.000 0.202 234 Q C -0.195 175.824 176.000 0.031 0.000 0.915 234 Q CA -0.151 55.662 55.803 0.016 0.000 0.943 234 Q CB 0.137 28.885 28.738 0.016 0.000 1.064 234 Q HN 0.440 nan 8.270 nan 0.000 0.511 235 N N 0.923 119.661 118.700 0.062 0.000 2.443 235 N HA 0.144 4.887 4.740 0.006 0.000 0.269 235 N C -2.175 173.278 175.510 -0.094 0.000 0.985 235 N CA -2.175 50.866 53.050 -0.014 0.000 0.921 235 N CB 1.603 40.099 38.487 0.016 0.000 1.195 235 N HN -0.166 nan 8.380 nan 0.000 0.492 236 P HA -0.016 nan 4.420 nan 0.000 0.234 236 P C 0.760 177.961 177.300 -0.166 0.000 1.167 236 P CA 0.402 63.449 63.100 -0.087 0.000 0.763 236 P CB 0.243 31.907 31.700 -0.061 0.000 0.835 237 A N -1.476 121.119 122.820 -0.376 0.000 2.070 237 A HA -0.088 4.236 4.320 0.006 0.000 0.220 237 A C 0.562 177.868 177.584 -0.463 0.000 1.159 237 A CA 1.083 52.797 52.037 -0.538 0.000 0.656 237 A CB -0.848 17.642 19.000 -0.850 0.000 0.800 237 A HN 0.148 nan 8.150 nan 0.000 0.453 238 Y N -2.635 117.684 120.300 0.032 0.000 2.659 238 Y HA 0.649 5.203 4.550 0.005 0.000 0.333 238 Y C 0.010 175.981 175.900 0.118 0.000 1.064 238 Y CA -1.976 56.180 58.100 0.093 0.000 1.141 238 Y CB 0.668 39.138 38.460 0.017 0.000 1.316 238 Y HN 0.247 nan 8.280 nan 0.000 0.509 239 H N -0.133 119.049 119.070 0.186 0.000 2.600 239 H HA 0.679 5.237 4.556 0.005 0.000 0.357 239 H C -1.083 174.248 175.328 0.005 0.000 1.106 239 H CA -0.607 55.481 56.048 0.068 0.000 1.193 239 H CB 1.482 31.279 29.762 0.057 0.000 1.594 239 H HN 0.735 nan 8.280 nan 0.000 0.526 240 T N 2.212 116.433 114.554 -0.555 0.000 2.916 240 T HA 0.655 5.008 4.350 0.006 0.000 0.292 240 T C -0.766 173.680 174.700 -0.423 0.000 1.055 240 T CA -1.050 60.804 62.100 -0.411 0.000 1.009 240 T CB 2.231 70.789 68.868 -0.515 0.000 1.118 240 T HN 0.670 nan 8.240 nan 0.000 0.497 241 Q N 0.346 120.125 119.800 -0.035 0.000 2.418 241 Q HA 0.708 5.051 4.340 0.006 0.000 0.282 241 Q C -1.977 174.169 176.000 0.244 0.000 1.044 241 Q CA -1.060 54.796 55.803 0.088 0.000 0.813 241 Q CB 2.937 31.732 28.738 0.095 0.000 1.428 241 Q HN 0.613 nan 8.270 nan 0.000 0.402 242 L N 1.258 122.596 121.223 0.192 0.000 2.409 242 L HA 0.511 4.854 4.340 0.006 0.000 0.272 242 L C -0.474 176.395 176.870 -0.001 0.000 0.980 242 L CA -0.120 54.755 54.840 0.058 0.000 0.826 242 L CB 2.184 44.294 42.059 0.086 0.000 1.268 242 L HN 0.845 nan 8.230 nan 0.000 0.407 243 S N 3.223 118.783 115.700 -0.235 0.000 2.634 243 S HA 0.453 4.926 4.470 0.006 0.000 0.261 243 S C 0.076 174.554 174.600 -0.204 0.000 1.271 243 S CA -0.573 57.373 58.200 -0.424 0.000 0.985 243 S CB 0.535 63.128 63.200 -1.012 0.000 0.968 243 S HN 0.717 nan 8.310 nan 0.000 0.568 244 Q N 0.931 120.635 119.800 -0.161 0.000 2.454 244 Q HA 0.274 4.617 4.340 0.006 0.000 0.247 244 Q C -2.274 173.654 176.000 -0.119 0.000 1.028 244 Q CA -1.517 54.228 55.803 -0.096 0.000 0.910 244 Q CB -0.348 28.355 28.738 -0.058 0.000 1.276 244 Q HN 0.480 nan 8.270 nan 0.000 0.489 245 P HA -0.072 nan 4.420 nan 0.000 0.267 245 P C -0.084 177.175 177.300 -0.069 0.000 1.200 245 P CA 0.616 63.683 63.100 -0.057 0.000 0.772 245 P CB 0.335 32.036 31.700 0.001 0.000 0.855 246 I N -0.443 120.096 120.570 -0.053 0.000 4.139 246 I HA 0.367 4.541 4.170 0.006 0.000 0.320 246 I C 0.459 176.581 176.117 0.009 0.000 1.290 246 I CA 0.162 61.445 61.300 -0.029 0.000 1.253 246 I CB 0.175 38.155 38.000 -0.033 0.000 1.122 246 I HN 0.305 nan 8.210 nan 0.000 0.421 247 E N 0.788 120.998 120.200 0.017 0.000 2.417 247 E HA 0.321 4.674 4.350 0.006 0.000 0.280 247 E C -1.395 175.239 176.600 0.057 0.000 1.112 247 E CA -0.808 55.607 56.400 0.025 0.000 0.863 247 E CB 1.122 30.834 29.700 0.020 0.000 1.346 247 E HN -0.056 nan 8.360 nan 0.000 0.443 248 T N 0.878 115.426 114.554 -0.010 0.000 2.875 248 T HA 0.468 4.821 4.350 0.006 0.000 0.284 248 T C -0.355 174.264 174.700 -0.135 0.000 0.995 248 T CA -0.543 61.546 62.100 -0.017 0.000 1.060 248 T CB 1.345 70.141 68.868 -0.120 0.000 0.967 248 T HN 0.312 nan 8.240 nan 0.000 0.476 249 V N 5.217 125.059 119.914 -0.119 0.000 2.435 249 V HA 0.725 4.849 4.120 0.006 0.000 0.290 249 V C 0.051 176.099 176.094 -0.076 0.000 1.030 249 V CA -0.640 61.609 62.300 -0.085 0.000 0.881 249 V CB 1.155 32.941 31.823 -0.061 0.000 0.983 249 V HN 0.955 nan 8.190 nan 0.000 0.445 250 M N 4.518 124.117 119.600 -0.003 0.000 2.721 250 M HA 0.687 5.170 4.480 0.006 0.000 0.271 250 M C -2.128 174.236 176.300 0.107 0.000 1.259 250 M CA -0.856 54.456 55.300 0.019 0.000 0.835 250 M CB 2.246 34.822 32.600 -0.039 0.000 1.689 250 M HN 0.268 nan 8.290 nan 0.000 0.470 251 L N 1.763 123.017 121.223 0.051 0.000 2.343 251 L HA 0.847 5.190 4.340 0.006 0.000 0.275 251 L C 0.023 176.975 176.870 0.137 0.000 1.056 251 L CA -0.899 53.938 54.840 -0.005 0.000 0.804 251 L CB 1.591 43.565 42.059 -0.142 0.000 1.203 251 L HN 0.906 nan 8.230 nan 0.000 0.440 252 A N 3.951 126.839 122.820 0.114 0.000 2.292 252 A HA 0.730 5.053 4.320 0.006 0.000 0.319 252 A C -0.613 176.995 177.584 0.040 0.000 1.206 252 A CA -0.507 51.597 52.037 0.111 0.000 0.835 252 A CB 0.535 19.619 19.000 0.140 0.000 1.164 252 A HN 0.639 nan 8.150 nan 0.000 0.505 253 L N 2.420 123.620 121.223 -0.038 0.000 2.307 253 L HA 0.355 4.698 4.340 0.006 0.000 0.284 253 L C 0.183 177.046 176.870 -0.012 0.000 1.023 253 L CA -0.926 53.902 54.840 -0.020 0.000 0.810 253 L CB 1.303 43.307 42.059 -0.092 0.000 1.231 253 L HN 0.689 nan 8.230 nan 0.000 0.423 254 N N 1.488 120.183 118.700 -0.008 0.000 2.415 254 N HA 0.024 4.767 4.740 0.006 0.000 0.250 254 N C 1.027 176.441 175.510 -0.161 0.000 1.127 254 N CA -0.100 52.851 53.050 -0.166 0.000 0.945 254 N CB 1.187 39.408 38.487 -0.443 0.000 1.196 254 N HN 0.719 nan 8.380 nan 0.000 0.499 255 T N 0.085 114.549 114.554 -0.151 0.000 3.113 255 T HA 0.042 4.395 4.350 0.006 0.000 0.263 255 T C 1.173 175.799 174.700 -0.122 0.000 1.143 255 T CA 0.677 62.702 62.100 -0.126 0.000 1.090 255 T CB 0.090 68.885 68.868 -0.122 0.000 0.922 255 T HN 0.361 nan 8.240 nan 0.000 0.521 256 A N 0.198 122.924 122.820 -0.156 0.000 2.430 256 A HA 0.451 4.774 4.320 0.006 0.000 0.243 256 A C 0.683 178.187 177.584 -0.134 0.000 1.254 256 A CA -0.453 51.500 52.037 -0.139 0.000 0.914 256 A CB 0.059 18.966 19.000 -0.156 0.000 0.998 256 A HN 0.447 nan 8.150 nan 0.000 0.515 257 K N 0.684 121.000 120.400 -0.141 0.000 2.471 257 K HA 0.623 4.947 4.320 0.006 0.000 0.252 257 K C -0.338 176.219 176.600 -0.072 0.000 0.938 257 K CA -0.592 55.624 56.287 -0.119 0.000 0.796 257 K CB 1.613 34.009 32.500 -0.173 0.000 1.161 257 K HN 0.168 nan 8.250 nan 0.000 0.425 258 A N 4.616 127.417 122.820 -0.032 0.000 2.531 258 A HA 0.168 4.491 4.320 0.006 0.000 0.236 258 A C -1.684 175.897 177.584 -0.006 0.000 1.062 258 A CA -0.699 51.346 52.037 0.013 0.000 0.760 258 A CB -0.120 18.910 19.000 0.051 0.000 0.995 258 A HN 0.709 nan 8.150 nan 0.000 0.501 259 P HA 0.031 nan 4.420 nan 0.000 0.261 259 P C 0.887 178.149 177.300 -0.062 0.000 1.268 259 P CA 0.808 63.908 63.100 -0.000 0.000 0.833 259 P CB -0.062 31.544 31.700 -0.158 0.000 1.231 260 T N -2.435 112.070 114.554 -0.082 0.000 3.160 260 T HA -0.078 4.276 4.350 0.006 0.000 0.257 260 T C 1.515 176.173 174.700 -0.070 0.000 1.147 260 T CA 0.370 62.416 62.100 -0.090 0.000 1.064 260 T CB -1.001 67.812 68.868 -0.093 0.000 0.949 260 T HN 0.147 nan 8.240 nan 0.000 0.526 261 N N 1.733 120.406 118.700 -0.046 0.000 2.381 261 N HA -0.108 4.636 4.740 0.006 0.000 0.182 261 N C 0.159 175.663 175.510 -0.009 0.000 1.025 261 N CA 0.427 53.455 53.050 -0.037 0.000 0.888 261 N CB -0.246 38.226 38.487 -0.025 0.000 0.965 261 N HN 0.563 nan 8.380 nan 0.000 0.438 262 E N 0.628 120.842 120.200 0.023 0.000 2.194 262 E HA 0.057 4.410 4.350 0.006 0.000 0.284 262 E C 0.783 177.392 176.600 0.016 0.000 1.035 262 E CA -0.516 55.917 56.400 0.055 0.000 0.836 262 E CB 1.769 31.568 29.700 0.164 0.000 1.070 262 E HN 0.042 nan 8.360 nan 0.000 0.401 263 L N 4.443 125.674 121.223 0.012 0.000 2.043 263 L HA -0.267 4.076 4.340 0.006 0.000 0.212 263 L C 2.028 178.902 176.870 0.006 0.000 1.075 263 L CA 2.533 57.371 54.840 -0.003 0.000 0.752 263 L CB -0.523 41.538 42.059 0.003 0.000 0.891 263 L HN 0.702 nan 8.230 nan 0.000 0.432 264 A N -1.501 121.344 122.820 0.042 0.000 1.969 264 A HA -0.104 4.219 4.320 0.006 0.000 0.218 264 A C 2.246 179.840 177.584 0.016 0.000 1.169 264 A CA 1.724 53.794 52.037 0.055 0.000 0.635 264 A CB -0.955 18.108 19.000 0.105 0.000 0.810 264 A HN 0.329 nan 8.150 nan 0.000 0.445 265 V N 0.058 119.954 119.914 -0.029 0.000 2.358 265 V HA -0.248 3.876 4.120 0.006 0.000 0.246 265 V C 2.629 178.659 176.094 -0.107 0.000 1.047 265 V CA 2.146 64.361 62.300 -0.142 0.000 1.035 265 V CB -0.775 30.901 31.823 -0.246 0.000 0.658 265 V HN 0.528 nan 8.190 nan 0.000 0.452 266 R N -0.128 120.322 120.500 -0.083 0.000 2.081 266 R HA -0.157 4.186 4.340 0.006 0.000 0.235 266 R C 2.295 178.544 176.300 -0.085 0.000 1.131 266 R CA 1.609 57.655 56.100 -0.090 0.000 0.960 266 R CB -0.314 29.931 30.300 -0.092 0.000 0.856 266 R HN 0.626 nan 8.270 nan 0.000 0.436 267 E N 0.633 120.801 120.200 -0.053 0.000 2.077 267 E HA -0.174 4.179 4.350 0.006 0.000 0.193 267 E C 2.087 178.712 176.600 0.042 0.000 0.989 267 E CA 1.182 57.562 56.400 -0.035 0.000 0.800 267 E CB -0.117 29.607 29.700 0.041 0.000 0.746 267 E HN 0.345 nan 8.360 nan 0.000 0.452 268 A N 1.402 124.262 122.820 0.068 0.000 1.902 268 A HA -0.164 4.160 4.320 0.006 0.000 0.217 268 A C 2.231 179.849 177.584 0.057 0.000 1.181 268 A CA 1.074 53.174 52.037 0.104 0.000 0.623 268 A CB -0.702 18.309 19.000 0.018 0.000 0.818 268 A HN 0.127 nan 8.150 nan 0.000 0.443 269 L N -0.208 120.999 121.223 -0.026 0.000 2.079 269 L HA -0.205 4.138 4.340 0.006 0.000 0.210 269 L C 2.073 178.917 176.870 -0.043 0.000 1.081 269 L CA 1.268 56.082 54.840 -0.044 0.000 0.752 269 L CB -0.710 41.300 42.059 -0.081 0.000 0.896 269 L HN 0.434 nan 8.230 nan 0.000 0.433 270 N N -0.878 117.761 118.700 -0.101 0.000 2.520 270 N HA -0.141 4.603 4.740 0.006 0.000 0.185 270 N C 1.235 176.601 175.510 -0.240 0.000 1.068 270 N CA 1.030 53.965 53.050 -0.193 0.000 0.911 270 N CB 0.165 38.474 38.487 -0.297 0.000 0.961 270 N HN 0.391 nan 8.380 nan 0.000 0.446 271 Y N -0.246 120.049 120.300 -0.008 0.000 2.449 271 Y HA 0.307 4.860 4.550 0.005 0.000 0.254 271 Y C 1.984 177.913 175.900 0.048 0.000 1.140 271 Y CA -0.282 57.823 58.100 0.007 0.000 1.272 271 Y CB 0.153 38.595 38.460 -0.030 0.000 1.114 271 Y HN -0.030 nan 8.280 nan 0.000 0.525 272 A N -0.388 122.540 122.820 0.179 0.000 1.975 272 A HA 0.121 4.445 4.320 0.006 0.000 0.215 272 A C 0.778 178.520 177.584 0.263 0.000 1.170 272 A CA 0.487 52.628 52.037 0.174 0.000 0.656 272 A CB -0.472 18.576 19.000 0.080 0.000 0.821 272 A HN 0.004 nan 8.150 nan 0.000 0.449 273 V N 2.039 122.057 119.914 0.173 0.000 2.432 273 V HA 0.137 4.260 4.120 0.006 0.000 0.275 273 V C 0.020 176.102 176.094 -0.020 0.000 1.043 273 V CA -0.732 61.603 62.300 0.059 0.000 0.925 273 V CB 1.034 32.849 31.823 -0.012 0.000 0.985 273 V HN 0.475 nan 8.190 nan 0.000 0.466 274 N N 4.593 123.062 118.700 -0.385 0.000 2.508 274 N HA 0.131 4.875 4.740 0.006 0.000 0.253 274 N C 1.015 176.332 175.510 -0.322 0.000 1.145 274 N CA 0.095 52.698 53.050 -0.745 0.000 0.973 274 N CB 0.533 38.295 38.487 -1.209 0.000 1.305 274 N HN 0.592 nan 8.380 nan 0.000 0.506 275 K N 1.799 122.090 120.400 -0.182 0.000 2.057 275 K HA -0.105 4.218 4.320 0.006 0.000 0.206 275 K C 1.643 178.165 176.600 -0.129 0.000 1.050 275 K CA 0.749 56.959 56.287 -0.128 0.000 0.935 275 K CB 0.175 32.618 32.500 -0.096 0.000 0.715 275 K HN 0.318 nan 8.250 nan 0.000 0.439 276 K N 1.113 121.437 120.400 -0.126 0.000 2.009 276 K HA -0.146 4.177 4.320 0.006 0.000 0.210 276 K C 2.305 178.831 176.600 -0.123 0.000 1.049 276 K CA 1.598 57.822 56.287 -0.105 0.000 0.929 276 K CB -0.346 32.106 32.500 -0.079 0.000 0.714 276 K HN 0.022 nan 8.250 nan 0.000 0.440 277 S N 1.099 116.701 115.700 -0.163 0.000 2.382 277 S HA -0.135 4.338 4.470 0.006 0.000 0.228 277 S C 2.117 176.635 174.600 -0.136 0.000 1.027 277 S CA 1.237 59.343 58.200 -0.156 0.000 0.991 277 S CB -0.239 62.846 63.200 -0.193 0.000 0.823 277 S HN 0.415 nan 8.310 nan 0.000 0.469 278 L N 0.718 121.858 121.223 -0.140 0.000 2.046 278 L HA -0.028 4.315 4.340 0.006 0.000 0.208 278 L C 2.156 178.968 176.870 -0.096 0.000 1.077 278 L CA 1.654 56.428 54.840 -0.110 0.000 0.747 278 L CB -0.330 41.669 42.059 -0.100 0.000 0.896 278 L HN 0.388 nan 8.230 nan 0.000 0.432 279 I N -0.075 120.436 120.570 -0.098 0.000 2.226 279 I HA -0.284 3.890 4.170 0.006 0.000 0.245 279 I C 1.963 178.029 176.117 -0.085 0.000 1.100 279 I CA 1.197 62.445 61.300 -0.086 0.000 1.374 279 I CB -0.516 37.434 38.000 -0.084 0.000 1.057 279 I HN 0.300 nan 8.210 nan 0.000 0.413 280 D N 0.705 121.042 120.400 -0.105 0.000 2.144 280 D HA -0.148 4.495 4.640 0.006 0.000 0.199 280 D C 1.868 178.086 176.300 -0.137 0.000 0.984 280 D CA 1.133 55.050 54.000 -0.139 0.000 0.834 280 D CB -0.283 40.429 40.800 -0.147 0.000 0.955 280 D HN 0.352 nan 8.370 nan 0.000 0.465 281 N N -0.452 118.189 118.700 -0.099 0.000 2.402 281 N HA 0.072 4.815 4.740 0.006 0.000 0.174 281 N C 1.418 176.903 175.510 -0.042 0.000 1.027 281 N CA 0.613 53.620 53.050 -0.072 0.000 0.891 281 N CB 0.521 38.964 38.487 -0.072 0.000 1.016 281 N HN 0.070 nan 8.380 nan 0.000 0.439 282 A N 0.011 122.799 122.820 -0.052 0.000 2.085 282 A HA 0.294 4.617 4.320 0.006 0.000 0.208 282 A C 1.426 178.985 177.584 -0.041 0.000 1.191 282 A CA 0.273 52.277 52.037 -0.055 0.000 0.799 282 A CB 0.201 19.151 19.000 -0.084 0.000 0.877 282 A HN 0.127 nan 8.150 nan 0.000 0.473 283 L N -2.587 118.619 121.223 -0.028 0.000 3.168 283 L HA 0.305 4.648 4.340 0.006 0.000 0.277 283 L C 0.273 177.189 176.870 0.077 0.000 1.245 283 L CA -0.425 54.407 54.840 -0.014 0.000 1.035 283 L CB 0.042 42.066 42.059 -0.059 0.000 1.399 283 L HN 0.363 nan 8.230 nan 0.000 0.580 284 Y N 1.959 122.225 120.300 -0.057 0.000 3.305 284 Y HA -0.335 4.215 4.550 0.000 0.000 0.214 284 Y C 1.423 177.309 175.900 -0.023 0.000 1.185 284 Y CA 0.743 58.822 58.100 -0.034 0.000 1.326 284 Y CB -1.102 37.347 38.460 -0.019 0.000 1.367 284 Y HN 0.490 nan 8.280 nan 0.000 0.588 285 G N -0.327 108.448 108.800 -0.040 0.000 2.179 285 G HA2 -0.389 3.574 3.960 0.006 0.000 0.257 285 G HA3 -0.389 3.574 3.960 0.006 0.000 0.257 285 G C 0.816 175.724 174.900 0.012 0.000 1.010 285 G CA 1.046 46.116 45.100 -0.050 0.000 0.736 285 G HN 1.278 nan 8.290 nan 0.000 0.513 286 T N -3.665 110.912 114.554 0.039 0.000 3.065 286 T HA 0.377 4.730 4.350 0.006 0.000 0.252 286 T C 0.958 175.653 174.700 -0.008 0.000 1.099 286 T CA 1.054 63.181 62.100 0.045 0.000 1.063 286 T CB 0.473 69.370 68.868 0.047 0.000 0.948 286 T HN 0.398 nan 8.240 nan 0.000 0.506 287 Q N 0.883 120.664 119.800 -0.031 0.000 2.385 287 Q HA 0.496 4.839 4.340 0.006 0.000 0.262 287 Q C -0.439 175.544 176.000 -0.029 0.000 1.050 287 Q CA -0.690 55.087 55.803 -0.043 0.000 0.903 287 Q CB 1.177 29.872 28.738 -0.070 0.000 1.325 287 Q HN 0.451 nan 8.270 nan 0.000 0.485 288 Q N 0.131 119.922 119.800 -0.014 0.000 2.221 288 Q HA 0.437 4.781 4.340 0.006 0.000 0.242 288 Q C -0.457 175.496 176.000 -0.079 0.000 0.940 288 Q CA -0.675 55.129 55.803 0.002 0.000 0.896 288 Q CB 1.541 30.345 28.738 0.110 0.000 1.226 288 Q HN 0.268 nan 8.270 nan 0.000 0.463 289 V N 1.354 121.220 119.914 -0.080 0.000 2.555 289 V HA 0.263 4.387 4.120 0.006 0.000 0.286 289 V C -0.027 175.882 176.094 -0.307 0.000 1.044 289 V CA -0.193 62.014 62.300 -0.156 0.000 1.026 289 V CB 0.914 32.687 31.823 -0.083 0.000 0.981 289 V HN 0.810 nan 8.190 nan 0.000 0.480 290 A N 3.364 125.864 122.820 -0.533 0.000 2.292 290 A HA 0.566 4.889 4.320 0.006 0.000 0.319 290 A C 0.408 177.809 177.584 -0.305 0.000 1.206 290 A CA -0.557 50.959 52.037 -0.869 0.000 0.835 290 A CB 0.508 18.809 19.000 -1.164 0.000 1.164 290 A HN 0.855 nan 8.150 nan 0.000 0.505 291 D N 0.613 120.960 120.400 -0.088 0.000 2.423 291 D HA 0.081 4.725 4.640 0.006 0.000 0.212 291 D C 0.409 176.779 176.300 0.117 0.000 1.060 291 D CA 1.481 55.501 54.000 0.034 0.000 0.872 291 D CB 0.657 41.508 40.800 0.084 0.000 1.012 291 D HN 0.694 nan 8.370 nan 0.000 0.503 292 T N -1.712 112.925 114.554 0.139 0.000 2.896 292 T HA 0.288 4.641 4.350 0.006 0.000 0.297 292 T C 0.858 175.603 174.700 0.075 0.000 1.108 292 T CA -0.772 61.419 62.100 0.152 0.000 1.004 292 T CB 2.308 71.221 68.868 0.076 0.000 1.159 292 T HN -0.189 nan 8.240 nan 0.000 0.499 293 L N 0.496 121.697 121.223 -0.038 0.000 2.021 293 L HA 0.213 4.557 4.340 0.006 0.000 0.215 293 L C -0.033 176.473 176.870 -0.607 0.000 1.074 293 L CA 1.758 56.353 54.840 -0.408 0.000 0.760 293 L CB -0.721 41.011 42.059 -0.545 0.000 0.889 293 L HN 0.715 nan 8.230 nan 0.000 0.433 294 F N -0.481 119.444 119.950 -0.042 0.000 2.469 294 F HA 0.612 5.142 4.527 0.005 0.000 0.332 294 F C 0.769 176.499 175.800 -0.116 0.000 1.103 294 F CA -0.788 57.152 58.000 -0.100 0.000 0.979 294 F CB 0.773 39.695 39.000 -0.130 0.000 1.137 294 F HN -0.008 nan 8.300 nan 0.000 0.463 295 A N 3.833 126.520 122.820 -0.222 0.000 2.466 295 A HA 0.236 4.560 4.320 0.006 0.000 0.238 295 A C -1.745 175.713 177.584 -0.210 0.000 1.074 295 A CA -0.979 50.702 52.037 -0.594 0.000 0.774 295 A CB -0.185 18.133 19.000 -1.137 0.000 1.015 295 A HN 0.619 nan 8.150 nan 0.000 0.498 296 P HA -0.120 nan 4.420 nan 0.000 0.225 296 P C 1.342 178.582 177.300 -0.099 0.000 1.148 296 P CA 1.699 64.751 63.100 -0.081 0.000 0.779 296 P CB 0.037 31.707 31.700 -0.050 0.000 0.780 297 S N -2.178 113.440 115.700 -0.137 0.000 2.561 297 S HA 0.026 4.500 4.470 0.006 0.000 0.225 297 S C 0.836 175.363 174.600 -0.122 0.000 0.977 297 S CA -0.069 58.059 58.200 -0.120 0.000 0.926 297 S CB -1.073 62.054 63.200 -0.122 0.000 0.769 297 S HN -0.127 nan 8.310 nan 0.000 0.533 298 V N 3.844 123.679 119.914 -0.132 0.000 2.686 298 V HA 0.268 4.392 4.120 0.006 0.000 0.295 298 V C -2.163 173.823 176.094 -0.180 0.000 1.055 298 V CA -1.875 60.338 62.300 -0.144 0.000 1.050 298 V CB 0.483 32.219 31.823 -0.145 0.000 0.984 298 V HN 0.236 nan 8.190 nan 0.000 0.482 299 P HA 0.034 nan 4.420 nan 0.000 0.264 299 P C -0.404 176.721 177.300 -0.292 0.000 1.183 299 P CA 0.534 63.451 63.100 -0.305 0.000 0.763 299 P CB -0.056 31.494 31.700 -0.249 0.000 0.807 300 Y N 0.562 120.736 120.300 -0.212 0.000 4.929 300 Y HA -0.286 4.268 4.550 0.006 0.000 0.253 300 Y C 1.372 177.167 175.900 -0.175 0.000 0.946 300 Y CA 1.102 59.063 58.100 -0.231 0.000 1.905 300 Y CB -2.558 35.578 38.460 -0.539 0.000 1.400 300 Y HN 0.483 nan 8.280 nan 0.000 0.531 301 A N -0.478 122.309 122.820 -0.056 0.000 2.470 301 A HA 0.213 4.536 4.320 0.006 0.000 0.251 301 A C 0.835 178.419 177.584 -0.001 0.000 1.245 301 A CA 0.075 52.106 52.037 -0.011 0.000 0.932 301 A CB 0.012 19.005 19.000 -0.013 0.000 1.037 301 A HN 0.418 nan 8.150 nan 0.000 0.522 302 N N 1.352 120.041 118.700 -0.018 0.000 2.807 302 N HA 0.295 5.038 4.740 0.006 0.000 0.259 302 N C -0.047 175.466 175.510 0.005 0.000 1.149 302 N CA -0.074 52.966 53.050 -0.016 0.000 1.042 302 N CB 0.261 38.729 38.487 -0.033 0.000 1.367 302 N HN 0.380 nan 8.380 nan 0.000 0.516 303 L N 1.211 122.439 121.223 0.008 0.000 2.766 303 L HA 0.302 4.646 4.340 0.006 0.000 0.242 303 L C 1.347 178.219 176.870 0.004 0.000 1.136 303 L CA -0.032 54.819 54.840 0.019 0.000 0.933 303 L CB 0.368 42.446 42.059 0.032 0.000 1.241 303 L HN 0.550 nan 8.230 nan 0.000 0.522 304 G N 1.513 110.308 108.800 -0.008 0.000 2.198 304 G HA2 -0.284 3.679 3.960 0.006 0.000 0.260 304 G HA3 -0.284 3.679 3.960 0.006 0.000 0.260 304 G C 0.259 175.145 174.900 -0.022 0.000 1.025 304 G CA -0.080 45.016 45.100 -0.006 0.000 0.769 304 G HN 0.239 nan 8.290 nan 0.000 0.507 305 L N -0.449 120.727 121.223 -0.079 0.000 2.514 305 L HA 0.163 4.506 4.340 0.006 0.000 0.280 305 L C 1.246 178.064 176.870 -0.087 0.000 1.223 305 L CA 0.238 54.973 54.840 -0.174 0.000 0.864 305 L CB 0.506 42.252 42.059 -0.522 0.000 1.118 305 L HN 0.216 nan 8.230 nan 0.000 0.494 306 K N 5.297 125.714 120.400 0.029 0.000 2.316 306 K HA 0.247 4.570 4.320 0.006 0.000 0.289 306 K C -2.169 174.564 176.600 0.222 0.000 1.070 306 K CA -1.539 54.822 56.287 0.123 0.000 0.928 306 K CB 0.731 33.318 32.500 0.146 0.000 1.039 306 K HN 0.263 nan 8.250 nan 0.000 0.480 307 P HA 0.035 nan 4.420 nan 0.000 0.271 307 P C -1.030 176.324 177.300 0.090 0.000 1.218 307 P CA -0.355 62.828 63.100 0.138 0.000 0.780 307 P CB 1.083 32.839 31.700 0.093 0.000 0.901 308 S N 2.354 118.034 115.700 -0.034 0.000 2.404 308 S HA 0.159 4.633 4.470 0.006 0.000 0.309 308 S C 0.497 175.071 174.600 -0.044 0.000 1.076 308 S CA -0.580 57.479 58.200 -0.236 0.000 1.095 308 S CB 0.205 62.910 63.200 -0.825 0.000 0.972 308 S HN 0.334 nan 8.310 nan 0.000 0.484 309 Q N 1.265 121.172 119.800 0.178 0.000 2.544 309 Q HA 0.128 4.472 4.340 0.006 0.000 0.194 309 Q C -0.329 175.838 176.000 0.279 0.000 1.104 309 Q CA -0.215 55.706 55.803 0.196 0.000 1.131 309 Q CB 0.288 29.134 28.738 0.180 0.000 1.210 309 Q HN 0.694 nan 8.270 nan 0.000 0.639 310 Y N 1.342 121.703 120.300 0.102 0.000 2.436 310 Y HA 0.143 4.697 4.550 0.006 0.000 0.343 310 Y C -0.910 175.046 175.900 0.093 0.000 1.008 310 Y CA -0.240 57.913 58.100 0.089 0.000 1.241 310 Y CB 0.454 38.936 38.460 0.036 0.000 1.153 310 Y HN 0.395 nan 8.280 nan 0.000 0.521 311 D N 8.619 128.866 120.400 -0.255 0.000 2.474 311 D HA 0.217 4.861 4.640 0.006 0.000 0.234 311 D C -2.522 173.587 176.300 -0.319 0.000 1.323 311 D CA -1.593 52.192 54.000 -0.358 0.000 0.915 311 D CB 1.476 42.142 40.800 -0.224 0.000 1.487 311 D HN 0.274 nan 8.370 nan 0.000 0.524 312 P HA -0.121 nan 4.420 nan 0.000 0.217 312 P C 1.489 178.696 177.300 -0.154 0.000 1.150 312 P CA 0.936 63.912 63.100 -0.207 0.000 0.832 312 P CB 0.485 32.074 31.700 -0.186 0.000 0.787 313 Q N -0.096 119.598 119.800 -0.178 0.000 2.124 313 Q HA -0.166 4.177 4.340 0.006 0.000 0.202 313 Q C 2.156 178.065 176.000 -0.152 0.000 0.977 313 Q CA 1.415 57.137 55.803 -0.135 0.000 0.850 313 Q CB -0.601 28.064 28.738 -0.122 0.000 0.901 313 Q HN 0.332 nan 8.270 nan 0.000 0.429 314 K N 0.407 120.669 120.400 -0.229 0.000 2.057 314 K HA -0.109 4.214 4.320 0.006 0.000 0.207 314 K C 2.027 178.474 176.600 -0.255 0.000 1.049 314 K CA 1.182 57.280 56.287 -0.316 0.000 0.931 314 K CB -0.088 32.058 32.500 -0.590 0.000 0.714 314 K HN 0.135 nan 8.250 nan 0.000 0.440 315 A N 1.490 124.203 122.820 -0.179 0.000 1.883 315 A HA -0.212 4.111 4.320 0.006 0.000 0.217 315 A C 1.916 179.483 177.584 -0.028 0.000 1.186 315 A CA 1.846 53.865 52.037 -0.030 0.000 0.624 315 A CB -0.441 18.581 19.000 0.037 0.000 0.822 315 A HN 0.313 nan 8.150 nan 0.000 0.444 316 K N -0.438 119.936 120.400 -0.044 0.000 2.063 316 K HA -0.105 4.218 4.320 0.006 0.000 0.208 316 K C 2.323 178.917 176.600 -0.011 0.000 1.048 316 K CA 1.159 57.434 56.287 -0.020 0.000 0.928 316 K CB -0.350 32.134 32.500 -0.026 0.000 0.713 316 K HN 0.461 nan 8.250 nan 0.000 0.442 317 A N 1.449 124.246 122.820 -0.038 0.000 1.902 317 A HA -0.140 4.183 4.320 0.006 0.000 0.217 317 A C 2.147 179.728 177.584 -0.006 0.000 1.181 317 A CA 1.240 53.260 52.037 -0.030 0.000 0.623 317 A CB -0.616 18.349 19.000 -0.059 0.000 0.818 317 A HN 0.156 nan 8.150 nan 0.000 0.443 318 L N -0.656 120.562 121.223 -0.008 0.000 2.046 318 L HA -0.195 4.148 4.340 0.006 0.000 0.208 318 L C 2.601 179.514 176.870 0.071 0.000 1.077 318 L CA 1.161 56.019 54.840 0.030 0.000 0.747 318 L CB -0.473 41.614 42.059 0.046 0.000 0.896 318 L HN 0.390 nan 8.230 nan 0.000 0.432 319 L N -0.904 120.362 121.223 0.073 0.000 2.017 319 L HA -0.193 4.150 4.340 0.006 0.000 0.208 319 L C 2.734 179.717 176.870 0.189 0.000 1.073 319 L CA 1.103 56.030 54.840 0.144 0.000 0.745 319 L CB -0.586 41.527 42.059 0.090 0.000 0.894 319 L HN 0.268 nan 8.230 nan 0.000 0.432 320 E N 0.248 120.512 120.200 0.107 0.000 2.110 320 E HA -0.186 4.168 4.350 0.006 0.000 0.193 320 E C 2.098 178.734 176.600 0.059 0.000 0.988 320 E CA 0.956 57.403 56.400 0.080 0.000 0.804 320 E CB -0.062 29.663 29.700 0.041 0.000 0.745 320 E HN 0.327 nan 8.360 nan 0.000 0.458 321 K N 0.245 120.677 120.400 0.054 0.000 2.288 321 K HA 0.040 4.363 4.320 0.006 0.000 0.201 321 K C 1.662 178.290 176.600 0.046 0.000 1.048 321 K CA 0.723 57.032 56.287 0.036 0.000 0.956 321 K CB -0.097 32.419 32.500 0.026 0.000 0.746 321 K HN 0.040 nan 8.250 nan 0.000 0.461 322 A N 0.133 123.010 122.820 0.094 0.000 2.251 322 A HA 0.330 4.653 4.320 0.006 0.000 0.209 322 A C 1.267 178.859 177.584 0.013 0.000 1.187 322 A CA 0.817 52.920 52.037 0.111 0.000 0.823 322 A CB -0.270 18.881 19.000 0.251 0.000 0.846 322 A HN 0.331 nan 8.150 nan 0.000 0.486 323 G N -2.506 106.285 108.800 -0.016 0.000 2.141 323 G HA2 -0.265 3.698 3.960 0.006 0.000 0.242 323 G HA3 -0.265 3.698 3.960 0.006 0.000 0.242 323 G C -0.207 174.552 174.900 -0.234 0.000 0.982 323 G CA 0.018 45.034 45.100 -0.140 0.000 0.662 323 G HN 0.459 nan 8.290 nan 0.000 0.527 324 W N 1.181 122.475 121.300 -0.010 0.000 2.422 324 W HA 0.622 5.286 4.660 0.006 0.000 0.349 324 W C 0.701 177.215 176.519 -0.009 0.000 1.062 324 W CA 0.144 57.483 57.345 -0.009 0.000 1.497 324 W CB 1.119 30.575 29.460 -0.008 0.000 1.407 324 W HN 0.140 nan 8.180 nan 0.000 0.393 325 T N 3.549 118.192 114.554 0.147 0.000 2.924 325 T HA 0.582 4.935 4.350 0.006 0.000 0.291 325 T C -0.581 174.171 174.700 0.087 0.000 1.045 325 T CA -0.759 61.394 62.100 0.088 0.000 1.015 325 T CB 0.743 69.626 68.868 0.025 0.000 1.103 325 T HN 0.143 nan 8.240 nan 0.000 0.496 326 L N 4.458 125.718 121.223 0.061 0.000 2.315 326 L HA 0.362 4.705 4.340 0.006 0.000 0.283 326 L C -1.956 174.933 176.870 0.032 0.000 1.089 326 L CA -1.855 53.015 54.840 0.050 0.000 0.833 326 L CB 0.791 42.873 42.059 0.038 0.000 1.170 326 L HN 0.523 nan 8.230 nan 0.000 0.442 327 P HA 0.125 nan 4.420 nan 0.000 0.271 327 P C -0.387 176.923 177.300 0.016 0.000 1.226 327 P CA -0.339 62.772 63.100 0.018 0.000 0.765 327 P CB 0.883 32.593 31.700 0.018 0.000 0.835 328 A N 3.301 126.127 122.820 0.010 0.000 2.546 328 A HA 0.397 4.721 4.320 0.006 0.000 0.243 328 A C 1.275 178.864 177.584 0.008 0.000 1.063 328 A CA 0.488 52.531 52.037 0.008 0.000 0.757 328 A CB -0.407 18.596 19.000 0.005 0.000 0.991 328 A HN 0.669 nan 8.150 nan 0.000 0.503 329 G N 1.375 110.180 108.800 0.009 0.000 4.098 329 G HA2 0.501 4.464 3.960 0.006 0.000 0.300 329 G HA3 0.501 4.464 3.960 0.006 0.000 0.300 329 G C 0.538 175.446 174.900 0.013 0.000 1.187 329 G CA 0.564 45.670 45.100 0.010 0.000 0.964 329 G HN 1.126 nan 8.290 nan 0.000 0.559 330 K N -0.213 120.197 120.400 0.016 0.000 2.187 330 K HA 0.358 4.681 4.320 0.006 0.000 0.247 330 K C 0.445 177.058 176.600 0.023 0.000 1.019 330 K CA 0.219 56.518 56.287 0.020 0.000 0.893 330 K CB 0.392 32.906 32.500 0.024 0.000 1.025 330 K HN 0.103 nan 8.250 nan 0.000 0.500 331 D N -1.337 119.077 120.400 0.023 0.000 2.449 331 D HA 0.182 4.826 4.640 0.006 0.000 0.210 331 D C -0.422 175.894 176.300 0.026 0.000 1.094 331 D CA 0.045 54.059 54.000 0.022 0.000 0.846 331 D CB 0.386 41.196 40.800 0.017 0.000 1.003 331 D HN 0.428 nan 8.370 nan 0.000 0.504 332 I N 1.754 122.344 120.570 0.034 0.000 2.378 332 I HA 0.320 4.493 4.170 0.006 0.000 0.291 332 I C 0.590 176.752 176.117 0.076 0.000 0.992 332 I CA -0.685 60.640 61.300 0.042 0.000 1.154 332 I CB 1.404 39.425 38.000 0.036 0.000 1.315 332 I HN -0.174 nan 8.210 nan 0.000 0.448 333 R N 3.751 124.310 120.500 0.099 0.000 2.784 333 R HA 0.280 4.623 4.340 0.006 0.000 0.266 333 R C -0.243 176.235 176.300 0.297 0.000 1.044 333 R CA 0.029 56.244 56.100 0.191 0.000 1.151 333 R CB 0.698 31.144 30.300 0.244 0.000 1.037 333 R HN 0.553 nan 8.270 nan 0.000 0.478 334 E N 0.378 120.760 120.200 0.303 0.000 2.356 334 E HA 0.292 4.645 4.350 0.006 0.000 0.275 334 E C -1.373 175.183 176.600 -0.073 0.000 0.904 334 E CA -0.828 55.699 56.400 0.211 0.000 0.757 334 E CB 2.523 32.271 29.700 0.080 0.000 1.232 334 E HN 0.276 nan 8.360 nan 0.000 0.442 335 K N 2.222 122.360 120.400 -0.437 0.000 2.581 335 K HA 0.259 4.582 4.320 0.006 0.000 0.249 335 K C -1.057 175.253 176.600 -0.483 0.000 0.966 335 K CA -0.314 55.507 56.287 -0.777 0.000 0.811 335 K CB 0.709 32.084 32.500 -1.875 0.000 1.223 335 K HN 0.733 nan 8.250 nan 0.000 0.438 336 N N 3.059 121.578 118.700 -0.302 0.000 2.727 336 N HA -0.267 4.477 4.740 0.006 0.000 0.249 336 N C 0.474 175.915 175.510 -0.116 0.000 1.048 336 N CA 0.646 53.586 53.050 -0.183 0.000 0.714 336 N CB -0.788 37.591 38.487 -0.179 0.000 0.959 336 N HN 1.083 nan 8.380 nan 0.000 0.544 337 G N -1.425 107.320 108.800 -0.092 0.000 2.253 337 G HA2 -0.331 3.632 3.960 0.006 0.000 0.251 337 G HA3 -0.331 3.632 3.960 0.006 0.000 0.251 337 G C -0.154 174.742 174.900 -0.006 0.000 0.998 337 G CA 0.341 45.416 45.100 -0.040 0.000 0.621 337 G HN 0.380 nan 8.290 nan 0.000 0.524 338 Q N 1.398 121.197 119.800 -0.001 0.000 2.241 338 Q HA 0.469 4.813 4.340 0.006 0.000 0.254 338 Q C -2.410 173.712 176.000 0.203 0.000 0.917 338 Q CA -1.896 53.960 55.803 0.088 0.000 0.919 338 Q CB 2.268 31.079 28.738 0.121 0.000 1.237 338 Q HN 0.364 nan 8.270 nan 0.000 0.434 339 P HA 0.115 nan 4.420 nan 0.000 0.274 339 P C -0.138 177.313 177.300 0.251 0.000 1.231 339 P CA -0.398 62.828 63.100 0.209 0.000 0.790 339 P CB 1.015 32.777 31.700 0.103 0.000 0.951 340 L N 2.517 123.835 121.223 0.159 0.000 2.391 340 L HA 0.163 4.506 4.340 0.006 0.000 0.249 340 L C 0.835 177.627 176.870 -0.130 0.000 1.308 340 L CA -0.089 54.628 54.840 -0.205 0.000 1.209 340 L CB -0.734 41.126 42.059 -0.331 0.000 1.401 340 L HN 0.343 nan 8.230 nan 0.000 0.416 341 R N 3.274 123.735 120.500 -0.066 0.000 2.387 341 R HA 0.633 4.976 4.340 0.006 0.000 0.314 341 R C -1.161 175.104 176.300 -0.058 0.000 0.958 341 R CA -0.541 55.532 56.100 -0.043 0.000 0.846 341 R CB 1.301 31.601 30.300 -0.000 0.000 1.147 341 R HN 0.394 nan 8.270 nan 0.000 0.447 342 I N 3.079 123.614 120.570 -0.059 0.000 2.466 342 I HA 0.239 4.412 4.170 0.006 0.000 0.289 342 I C -0.407 175.698 176.117 -0.021 0.000 1.026 342 I CA -0.692 60.575 61.300 -0.055 0.000 1.078 342 I CB 2.269 40.216 38.000 -0.087 0.000 1.249 342 I HN 0.480 nan 8.210 nan 0.000 0.429 343 E N 5.419 125.619 120.200 -0.001 0.000 2.223 343 E HA 0.290 4.643 4.350 0.006 0.000 0.282 343 E C -0.980 175.646 176.600 0.043 0.000 1.046 343 E CA -0.678 55.739 56.400 0.027 0.000 0.857 343 E CB 1.701 31.420 29.700 0.032 0.000 1.055 343 E HN 0.238 nan 8.360 nan 0.000 0.409 344 L N 3.589 124.849 121.223 0.063 0.000 2.277 344 L HA 0.226 4.570 4.340 0.006 0.000 0.284 344 L C -0.559 176.431 176.870 0.199 0.000 1.028 344 L CA -0.420 54.464 54.840 0.073 0.000 0.835 344 L CB 0.880 42.950 42.059 0.018 0.000 1.215 344 L HN 0.379 nan 8.230 nan 0.000 0.425 345 S N 4.607 120.394 115.700 0.144 0.000 2.508 345 S HA 0.860 5.334 4.470 0.006 0.000 0.284 345 S C -0.462 174.273 174.600 0.225 0.000 1.192 345 S CA -0.560 57.704 58.200 0.107 0.000 1.070 345 S CB 0.892 64.120 63.200 0.046 0.000 1.004 345 S HN 0.566 nan 8.310 nan 0.000 0.493 346 F N -0.886 119.116 119.950 0.088 0.000 2.686 346 F HA 0.646 5.176 4.527 0.006 0.000 0.311 346 F C -1.176 174.674 175.800 0.082 0.000 1.128 346 F CA -1.827 56.264 58.000 0.151 0.000 0.946 346 F CB 0.631 39.816 39.000 0.308 0.000 1.336 346 F HN 0.436 nan 8.300 nan 0.000 0.457 347 I N 2.424 123.122 120.570 0.213 0.000 2.494 347 I HA 0.185 4.358 4.170 0.006 0.000 0.289 347 I C 1.438 177.617 176.117 0.103 0.000 1.106 347 I CA 0.356 61.700 61.300 0.074 0.000 1.369 347 I CB 0.785 38.830 38.000 0.075 0.000 1.410 347 I HN 1.028 nan 8.210 nan 0.000 0.523 348 G N 3.850 112.608 108.800 -0.070 0.000 2.422 348 G HA2 -0.234 3.729 3.960 0.006 0.000 0.218 348 G HA3 -0.234 3.729 3.960 0.006 0.000 0.218 348 G C 1.556 176.505 174.900 0.082 0.000 1.140 348 G CA 1.157 46.229 45.100 -0.048 0.000 0.775 348 G HN 0.669 nan 8.290 nan 0.000 0.545 349 T N -1.821 112.757 114.554 0.040 0.000 2.985 349 T HA -0.011 4.343 4.350 0.006 0.000 0.266 349 T C 1.055 175.773 174.700 0.029 0.000 1.076 349 T CA 0.593 62.710 62.100 0.028 0.000 1.135 349 T CB -0.042 68.827 68.868 0.002 0.000 0.890 349 T HN 0.134 nan 8.240 nan 0.000 0.480 350 D N 1.779 122.206 120.400 0.045 0.000 2.346 350 D HA 0.330 4.974 4.640 0.006 0.000 0.267 350 D C 1.369 177.660 176.300 -0.014 0.000 1.320 350 D CA 0.246 54.246 54.000 0.000 0.000 0.951 350 D CB 0.933 41.727 40.800 -0.011 0.000 1.079 350 D HN 0.324 nan 8.370 nan 0.000 0.509 351 A N 4.390 127.185 122.820 -0.041 0.000 1.940 351 A HA -0.210 4.113 4.320 0.006 0.000 0.219 351 A C 1.948 179.467 177.584 -0.108 0.000 1.176 351 A CA 0.841 52.846 52.037 -0.053 0.000 0.631 351 A CB -0.294 18.674 19.000 -0.052 0.000 0.814 351 A HN 0.591 nan 8.150 nan 0.000 0.446 352 L N -0.130 121.003 121.223 -0.150 0.000 2.027 352 L HA -0.071 4.272 4.340 0.006 0.000 0.206 352 L C 2.624 179.295 176.870 -0.331 0.000 1.074 352 L CA 2.437 57.151 54.840 -0.209 0.000 0.745 352 L CB -0.812 41.119 42.059 -0.212 0.000 0.898 352 L HN 0.316 nan 8.230 nan 0.000 0.433 353 S N -0.313 115.137 115.700 -0.417 0.000 2.365 353 S HA -0.294 4.179 4.470 0.006 0.000 0.225 353 S C 1.982 176.219 174.600 -0.605 0.000 1.039 353 S CA 1.865 59.635 58.200 -0.718 0.000 1.033 353 S CB -0.414 62.524 63.200 -0.438 0.000 0.887 353 S HN 0.443 nan 8.310 nan 0.000 0.447 354 K N 0.893 121.064 120.400 -0.381 0.000 2.026 354 K HA -0.102 4.221 4.320 0.006 0.000 0.208 354 K C 2.467 178.911 176.600 -0.260 0.000 1.048 354 K CA 1.572 57.642 56.287 -0.362 0.000 0.929 354 K CB -0.384 32.124 32.500 0.013 0.000 0.713 354 K HN 0.280 nan 8.250 nan 0.000 0.439 355 S N 0.370 115.960 115.700 -0.183 0.000 2.356 355 S HA -0.131 4.343 4.470 0.006 0.000 0.223 355 S C 2.011 176.535 174.600 -0.127 0.000 1.032 355 S CA 1.368 59.491 58.200 -0.128 0.000 1.005 355 S CB -0.133 63.003 63.200 -0.107 0.000 0.867 355 S HN 0.322 nan 8.310 nan 0.000 0.449 356 M N 0.700 120.203 119.600 -0.162 0.000 2.175 356 M HA -0.057 4.426 4.480 0.006 0.000 0.264 356 M C 2.468 178.781 176.300 0.021 0.000 1.063 356 M CA 1.427 56.686 55.300 -0.068 0.000 1.119 356 M CB -0.577 31.970 32.600 -0.089 0.000 1.377 356 M HN 0.510 nan 8.290 nan 0.000 0.415 357 A N 0.363 123.173 122.820 -0.017 0.000 1.933 357 A HA -0.179 4.144 4.320 0.006 0.000 0.218 357 A C 1.863 179.395 177.584 -0.087 0.000 1.175 357 A CA 1.713 53.704 52.037 -0.077 0.000 0.628 357 A CB -0.654 18.067 19.000 -0.466 0.000 0.814 357 A HN 0.530 nan 8.150 nan 0.000 0.444 358 E N -0.337 119.805 120.200 -0.096 0.000 2.077 358 E HA -0.165 4.188 4.350 0.006 0.000 0.193 358 E C 1.846 178.424 176.600 -0.036 0.000 0.989 358 E CA 1.335 57.707 56.400 -0.047 0.000 0.800 358 E CB -0.293 29.384 29.700 -0.039 0.000 0.746 358 E HN 0.710 nan 8.360 nan 0.000 0.452 359 I N 0.785 121.329 120.570 -0.043 0.000 2.202 359 I HA -0.257 3.916 4.170 0.006 0.000 0.242 359 I C 2.304 178.399 176.117 -0.037 0.000 1.091 359 I CA 0.947 62.221 61.300 -0.043 0.000 1.368 359 I CB -0.157 37.810 38.000 -0.054 0.000 1.058 359 I HN 0.094 nan 8.210 nan 0.000 0.410 360 I N 0.333 120.883 120.570 -0.033 0.000 2.163 360 I HA -0.368 3.805 4.170 0.006 0.000 0.243 360 I C 2.720 178.817 176.117 -0.033 0.000 1.085 360 I CA 1.577 62.855 61.300 -0.037 0.000 1.347 360 I CB -0.435 37.533 38.000 -0.052 0.000 1.044 360 I HN 0.365 nan 8.210 nan 0.000 0.408 361 Q N 1.046 120.829 119.800 -0.029 0.000 2.061 361 Q HA -0.265 4.078 4.340 0.006 0.000 0.204 361 Q C 2.313 178.307 176.000 -0.010 0.000 0.984 361 Q CA 2.170 57.964 55.803 -0.017 0.000 0.846 361 Q CB -0.137 28.600 28.738 -0.003 0.000 0.902 361 Q HN 0.555 nan 8.270 nan 0.000 0.421 362 A N 0.959 123.773 122.820 -0.010 0.000 1.877 362 A HA -0.220 4.104 4.320 0.006 0.000 0.216 362 A C 1.703 179.291 177.584 0.006 0.000 1.186 362 A CA 1.828 53.863 52.037 -0.003 0.000 0.620 362 A CB -0.649 18.345 19.000 -0.010 0.000 0.822 362 A HN 0.488 nan 8.150 nan 0.000 0.443 363 D N -0.412 119.990 120.400 0.004 0.000 2.117 363 D HA -0.118 4.525 4.640 0.006 0.000 0.197 363 D C 2.005 178.330 176.300 0.041 0.000 0.987 363 D CA 1.391 55.412 54.000 0.035 0.000 0.829 363 D CB -0.357 40.458 40.800 0.026 0.000 0.961 363 D HN 0.482 nan 8.370 nan 0.000 0.460 364 M N -0.202 119.405 119.600 0.011 0.000 2.319 364 M HA -0.055 4.429 4.480 0.006 0.000 0.265 364 M C 2.189 178.485 176.300 -0.006 0.000 1.068 364 M CA 0.672 55.970 55.300 -0.003 0.000 1.118 364 M CB 0.016 32.597 32.600 -0.030 0.000 1.395 364 M HN -0.135 nan 8.290 nan 0.000 0.435 365 R N 0.330 120.829 120.500 -0.001 0.000 2.120 365 R HA -0.152 4.191 4.340 0.006 0.000 0.234 365 R C 2.037 178.343 176.300 0.009 0.000 1.123 365 R CA 1.231 57.332 56.100 0.001 0.000 0.975 365 R CB 0.078 30.381 30.300 0.005 0.000 0.866 365 R HN 0.301 nan 8.270 nan 0.000 0.446 366 Q N 0.216 120.028 119.800 0.020 0.000 2.291 366 Q HA -0.097 4.247 4.340 0.006 0.000 0.205 366 Q C 1.788 177.796 176.000 0.014 0.000 0.970 366 Q CA 1.142 56.961 55.803 0.025 0.000 0.876 366 Q CB 0.010 28.778 28.738 0.049 0.000 0.935 366 Q HN 0.644 nan 8.270 nan 0.000 0.455 367 I N -4.723 115.852 120.570 0.008 0.000 3.928 367 I HA 0.432 4.605 4.170 0.006 0.000 0.335 367 I C 0.776 176.888 176.117 -0.008 0.000 1.325 367 I CA 0.467 61.765 61.300 -0.004 0.000 1.107 367 I CB 0.179 38.175 38.000 -0.007 0.000 1.014 367 I HN 0.088 nan 8.210 nan 0.000 0.400 368 G N 1.607 110.404 108.800 -0.005 0.000 2.137 368 G HA2 -0.153 3.811 3.960 0.006 0.000 0.237 368 G HA3 -0.153 3.811 3.960 0.006 0.000 0.237 368 G C 0.184 175.068 174.900 -0.028 0.000 1.002 368 G CA -0.035 45.064 45.100 -0.001 0.000 0.702 368 G HN 0.949 nan 8.290 nan 0.000 0.515 369 A N -0.096 122.693 122.820 -0.052 0.000 2.304 369 A HA 0.646 4.969 4.320 0.006 0.000 0.323 369 A C -0.377 177.175 177.584 -0.054 0.000 1.195 369 A CA -0.240 51.743 52.037 -0.089 0.000 0.826 369 A CB 1.056 19.983 19.000 -0.122 0.000 1.184 369 A HN 0.213 nan 8.150 nan 0.000 0.496 370 D N 2.657 123.027 120.400 -0.050 0.000 2.443 370 D HA 0.387 5.030 4.640 0.006 0.000 0.221 370 D C -0.607 175.676 176.300 -0.027 0.000 1.097 370 D CA 0.098 54.083 54.000 -0.024 0.000 0.865 370 D CB 1.027 41.822 40.800 -0.008 0.000 1.034 370 D HN 0.154 nan 8.370 nan 0.000 0.511 371 V N 3.262 123.163 119.914 -0.020 0.000 2.432 371 V HA 0.206 4.330 4.120 0.006 0.000 0.271 371 V C 0.464 176.567 176.094 0.015 0.000 1.046 371 V CA -0.489 61.803 62.300 -0.013 0.000 0.945 371 V CB 1.296 33.107 31.823 -0.020 0.000 0.992 371 V HN 0.479 nan 8.190 nan 0.000 0.471 372 S N 6.485 122.199 115.700 0.024 0.000 2.439 372 S HA 0.420 4.893 4.470 0.006 0.000 0.282 372 S C -0.294 174.361 174.600 0.090 0.000 1.170 372 S CA -0.594 57.633 58.200 0.046 0.000 1.054 372 S CB 0.684 63.903 63.200 0.031 0.000 0.956 372 S HN 0.404 nan 8.310 nan 0.000 0.490 373 L N 4.895 126.197 121.223 0.132 0.000 2.407 373 L HA 0.297 4.640 4.340 0.006 0.000 0.282 373 L C -0.211 176.756 176.870 0.161 0.000 1.110 373 L CA 0.125 55.132 54.840 0.279 0.000 0.863 373 L CB -0.187 42.062 42.059 0.318 0.000 1.207 373 L HN 0.562 nan 8.230 nan 0.000 0.454 374 I N 3.757 124.369 120.570 0.070 0.000 2.412 374 I HA 0.301 4.474 4.170 0.006 0.000 0.279 374 I C 0.873 176.668 176.117 -0.537 0.000 1.063 374 I CA -0.321 60.895 61.300 -0.140 0.000 1.193 374 I CB 0.852 38.817 38.000 -0.058 0.000 1.370 374 I HN 0.533 nan 8.210 nan 0.000 0.479 375 G N 5.549 113.936 108.800 -0.688 0.000 2.325 375 G HA2 0.584 4.547 3.960 0.006 0.000 0.298 375 G HA3 0.584 4.547 3.960 0.006 0.000 0.298 375 G C -0.208 174.438 174.900 -0.424 0.000 1.134 375 G CA -0.169 44.346 45.100 -0.975 0.000 0.876 375 G HN 0.601 nan 8.290 nan 0.000 0.452 376 E N 0.648 120.648 120.200 -0.333 0.000 2.445 376 E HA 0.567 4.921 4.350 0.006 0.000 0.273 376 E C 0.075 176.616 176.600 -0.099 0.000 0.961 376 E CA -0.900 55.404 56.400 -0.160 0.000 0.807 376 E CB 1.167 30.800 29.700 -0.113 0.000 1.362 376 E HN 0.588 nan 8.360 nan 0.000 0.453 377 E N 0.826 120.992 120.200 -0.056 0.000 2.404 377 E HA -0.052 4.302 4.350 0.006 0.000 0.261 377 E C 0.745 177.338 176.600 -0.012 0.000 1.074 377 E CA 0.509 56.891 56.400 -0.030 0.000 0.917 377 E CB 0.303 29.990 29.700 -0.021 0.000 0.965 377 E HN 0.711 nan 8.360 nan 0.000 0.433 378 E N 0.368 120.566 120.200 -0.003 0.000 2.086 378 E HA -0.256 4.097 4.350 0.006 0.000 0.200 378 E C 2.158 178.784 176.600 0.044 0.000 1.012 378 E CA 2.255 58.665 56.400 0.017 0.000 0.812 378 E CB -0.101 29.600 29.700 0.002 0.000 0.743 378 E HN 0.714 nan 8.360 nan 0.000 0.453 379 S N -0.361 115.352 115.700 0.021 0.000 2.399 379 S HA -0.166 4.308 4.470 0.006 0.000 0.231 379 S C 2.154 176.816 174.600 0.103 0.000 1.022 379 S CA 1.368 59.593 58.200 0.041 0.000 0.983 379 S CB -0.283 62.915 63.200 -0.003 0.000 0.803 379 S HN 0.189 nan 8.310 nan 0.000 0.480 380 S N 1.003 116.738 115.700 0.057 0.000 2.383 380 S HA 0.035 4.509 4.470 0.006 0.000 0.227 380 S C 1.805 176.441 174.600 0.059 0.000 1.026 380 S CA 0.898 59.128 58.200 0.050 0.000 0.981 380 S CB -0.479 62.728 63.200 0.012 0.000 0.818 380 S HN 0.461 nan 8.310 nan 0.000 0.472 381 I N 0.907 121.510 120.570 0.054 0.000 2.252 381 I HA -0.096 4.077 4.170 0.006 0.000 0.245 381 I C 2.125 178.278 176.117 0.059 0.000 1.102 381 I CA 1.249 62.575 61.300 0.042 0.000 1.385 381 I CB -1.671 36.351 38.000 0.037 0.000 1.064 381 I HN 0.449 nan 8.210 nan 0.000 0.414 382 Y N 2.262 122.551 120.300 -0.019 0.000 2.128 382 Y HA -0.283 4.270 4.550 0.005 0.000 0.284 382 Y C 2.610 178.510 175.900 -0.000 0.000 1.154 382 Y CA 2.299 60.387 58.100 -0.021 0.000 1.149 382 Y CB -0.255 38.190 38.460 -0.023 0.000 0.976 382 Y HN 0.110 nan 8.280 nan 0.000 0.505 383 A N 0.536 123.423 122.820 0.113 0.000 1.930 383 A HA -0.161 4.163 4.320 0.006 0.000 0.217 383 A C 2.277 179.855 177.584 -0.011 0.000 1.175 383 A CA 1.631 53.689 52.037 0.034 0.000 0.627 383 A CB -0.623 18.441 19.000 0.107 0.000 0.815 383 A HN 0.562 nan 8.150 nan 0.000 0.443 384 R N -0.557 119.960 120.500 0.029 0.000 2.083 384 R HA -0.171 4.173 4.340 0.006 0.000 0.237 384 R C 2.513 178.909 176.300 0.160 0.000 1.137 384 R CA 1.817 57.974 56.100 0.095 0.000 0.951 384 R CB -0.373 29.995 30.300 0.113 0.000 0.851 384 R HN 0.689 nan 8.270 nan 0.000 0.434 385 Q N 0.042 119.843 119.800 0.001 0.000 2.061 385 Q HA -0.161 4.182 4.340 0.006 0.000 0.204 385 Q C 2.204 178.217 176.000 0.021 0.000 0.984 385 Q CA 1.416 57.191 55.803 -0.047 0.000 0.846 385 Q CB -0.116 28.476 28.738 -0.244 0.000 0.902 385 Q HN 0.322 nan 8.270 nan 0.000 0.421 386 R N 0.503 120.912 120.500 -0.151 0.000 2.081 386 R HA -0.127 4.216 4.340 0.006 0.000 0.235 386 R C 1.204 177.504 176.300 0.000 0.000 1.131 386 R CA 1.345 57.373 56.100 -0.121 0.000 0.960 386 R CB -0.084 30.066 30.300 -0.250 0.000 0.856 386 R HN 0.275 nan 8.270 nan 0.000 0.436 387 D N -1.116 119.297 120.400 0.021 0.000 2.350 387 D HA 0.077 4.720 4.640 0.006 0.000 0.213 387 D C 0.970 177.288 176.300 0.030 0.000 1.031 387 D CA 0.743 54.760 54.000 0.029 0.000 0.861 387 D CB 0.451 41.262 40.800 0.019 0.000 0.926 387 D HN 0.395 nan 8.370 nan 0.000 0.520 388 G N 1.696 110.545 108.800 0.081 0.000 2.203 388 G HA2 -0.388 3.575 3.960 0.006 0.000 0.263 388 G HA3 -0.388 3.575 3.960 0.006 0.000 0.263 388 G C 0.574 175.322 174.900 -0.253 0.000 1.012 388 G CA -0.078 44.945 45.100 -0.130 0.000 0.749 388 G HN 0.323 nan 8.290 nan 0.000 0.512 389 R N 0.061 120.554 120.500 -0.011 0.000 4.138 389 R HA 0.527 4.870 4.340 0.006 0.000 0.206 389 R C -0.067 176.305 176.300 0.120 0.000 1.667 389 R CA -0.057 56.041 56.100 -0.002 0.000 1.481 389 R CB -0.545 29.780 30.300 0.041 0.000 1.388 389 R HN 0.554 nan 8.270 nan 0.000 0.776 390 F N -3.378 116.551 119.950 -0.034 0.000 2.693 390 F HA 0.546 5.077 4.527 0.006 0.000 0.309 390 F C 0.372 176.143 175.800 -0.047 0.000 1.129 390 F CA -1.163 56.814 58.000 -0.038 0.000 0.948 390 F CB 0.628 39.604 39.000 -0.041 0.000 1.315 390 F HN -0.003 nan 8.300 nan 0.000 0.447 391 G N 0.975 109.868 108.800 0.156 0.000 2.564 391 G HA2 0.353 4.316 3.960 0.006 0.000 0.212 391 G HA3 0.353 4.316 3.960 0.006 0.000 0.212 391 G C -0.096 174.911 174.900 0.180 0.000 1.199 391 G CA -0.063 45.073 45.100 0.061 0.000 0.832 391 G HN 0.500 nan 8.290 nan 0.000 0.565 392 M N 0.684 120.382 119.600 0.162 0.000 2.518 392 M HA 0.582 5.065 4.480 0.006 0.000 0.300 392 M C -1.241 175.038 176.300 -0.035 0.000 1.175 392 M CA -0.683 54.656 55.300 0.065 0.000 0.890 392 M CB 2.818 35.373 32.600 -0.075 0.000 1.710 392 M HN 0.265 nan 8.290 nan 0.000 0.453 393 I N -2.043 118.413 120.570 -0.190 0.000 2.865 393 I HA 0.621 4.794 4.170 0.006 0.000 0.302 393 I C -1.245 174.725 176.117 -0.245 0.000 1.140 393 I CA -0.924 60.216 61.300 -0.267 0.000 1.021 393 I CB 1.878 39.575 38.000 -0.505 0.000 1.233 393 I HN 0.460 nan 8.210 nan 0.000 0.427 394 F N 2.669 122.612 119.950 -0.011 0.000 2.459 394 F HA 0.449 4.979 4.527 0.006 0.000 0.346 394 F C 0.468 176.322 175.800 0.090 0.000 1.128 394 F CA 0.847 58.862 58.000 0.026 0.000 1.268 394 F CB 0.420 39.428 39.000 0.015 0.000 1.161 394 F HN 0.579 nan 8.300 nan 0.000 0.583 395 H N 1.661 120.843 119.070 0.186 0.000 2.960 395 H HA 0.660 5.220 4.556 0.006 0.000 0.323 395 H C -1.303 174.079 175.328 0.090 0.000 1.326 395 H CA -1.368 54.756 56.048 0.126 0.000 1.124 395 H CB 1.744 31.583 29.762 0.129 0.000 1.853 395 H HN 0.641 nan 8.280 nan 0.000 0.536 396 R N -0.044 120.307 120.500 -0.249 0.000 2.663 396 R HA 0.503 4.847 4.340 0.006 0.000 0.267 396 R C -0.892 175.136 176.300 -0.452 0.000 1.038 396 R CA -0.522 55.423 56.100 -0.258 0.000 0.886 396 R CB 1.112 31.379 30.300 -0.055 0.000 1.249 396 R HN 0.719 nan 8.270 nan 0.000 0.463 397 T N -2.398 111.824 114.554 -0.554 0.000 2.793 397 T HA 0.301 4.654 4.350 0.006 0.000 0.299 397 T C 0.051 174.721 174.700 -0.051 0.000 1.038 397 T CA -0.385 61.230 62.100 -0.807 0.000 0.948 397 T CB 0.565 68.865 68.868 -0.946 0.000 1.231 397 T HN 0.684 nan 8.240 nan 0.000 0.538 398 W N 0.099 121.323 121.300 -0.127 0.000 2.871 398 W HA 0.514 5.177 4.660 0.005 0.000 0.340 398 W C 1.283 177.830 176.519 0.046 0.000 1.058 398 W CA 0.025 57.326 57.345 -0.074 0.000 1.633 398 W CB -1.179 28.195 29.460 -0.143 0.000 1.067 398 W HN 1.390 nan 8.180 nan 0.000 0.554 399 G N 1.283 110.250 108.800 0.279 0.000 2.796 399 G HA2 0.081 4.044 3.960 0.006 0.000 0.226 399 G HA3 0.081 4.044 3.960 0.006 0.000 0.226 399 G C 0.018 175.092 174.900 0.290 0.000 1.381 399 G CA -0.561 44.675 45.100 0.228 0.000 0.867 399 G HN 0.472 nan 8.290 nan 0.000 0.552 400 A N 0.452 123.380 122.820 0.180 0.000 2.425 400 A HA 0.671 4.994 4.320 0.006 0.000 0.249 400 A C -0.655 176.884 177.584 -0.075 0.000 1.084 400 A CA -0.071 52.011 52.037 0.075 0.000 0.781 400 A CB 0.573 19.666 19.000 0.154 0.000 1.019 400 A HN 0.723 nan 8.150 nan 0.000 0.490 401 P HA 0.140 nan 4.420 nan 0.000 0.258 401 P C 0.038 177.255 177.300 -0.139 0.000 1.416 401 P CA 0.425 63.221 63.100 -0.507 0.000 0.927 401 P CB -0.098 30.984 31.700 -1.029 0.000 1.444 402 Y N -0.163 120.198 120.300 0.101 0.000 2.337 402 Y HA 0.005 4.558 4.550 0.005 0.000 0.293 402 Y C 0.847 176.823 175.900 0.127 0.000 1.123 402 Y CA 0.591 58.816 58.100 0.208 0.000 1.201 402 Y CB -0.456 38.307 38.460 0.505 0.000 1.011 402 Y HN -0.066 nan 8.280 nan 0.000 0.545 403 D N 1.003 121.548 120.400 0.241 0.000 2.249 403 D HA 0.128 4.771 4.640 0.006 0.000 0.246 403 D C -1.651 174.544 176.300 -0.175 0.000 1.114 403 D CA -1.936 52.061 54.000 -0.005 0.000 0.854 403 D CB 1.329 42.151 40.800 0.037 0.000 1.132 403 D HN 0.096 nan 8.370 nan 0.000 0.461 404 P HA -0.026 nan 4.420 nan 0.000 0.259 404 P C 1.164 178.447 177.300 -0.028 0.000 1.233 404 P CA 0.381 63.093 63.100 -0.647 0.000 0.827 404 P CB 0.285 31.329 31.700 -1.093 0.000 1.154 405 H N 0.965 120.090 119.070 0.092 0.000 2.353 405 H HA 0.045 4.605 4.556 0.005 0.000 0.300 405 H C 1.495 177.003 175.328 0.300 0.000 1.090 405 H CA 1.790 58.001 56.048 0.272 0.000 1.327 405 H CB -0.810 29.099 29.762 0.245 0.000 1.383 405 H HN 0.016 nan 8.280 nan 0.000 0.508 406 A N 0.740 123.194 122.820 -0.610 0.000 1.930 406 A HA -0.014 4.309 4.320 0.006 0.000 0.215 406 A C 2.399 180.147 177.584 0.273 0.000 1.176 406 A CA 0.618 52.617 52.037 -0.063 0.000 0.632 406 A CB -1.129 18.015 19.000 0.240 0.000 0.819 406 A HN 0.418 nan 8.150 nan 0.000 0.445 407 F N 0.206 120.123 119.950 -0.055 0.000 2.095 407 F HA -0.182 4.349 4.527 0.006 0.000 0.298 407 F C 1.835 177.571 175.800 -0.106 0.000 1.104 407 F CA 1.538 59.251 58.000 -0.477 0.000 1.232 407 F CB -0.083 38.684 39.000 -0.389 0.000 0.987 407 F HN 0.161 nan 8.300 nan 0.000 0.475 408 L N -0.284 121.068 121.223 0.215 0.000 2.017 408 L HA -0.205 4.138 4.340 0.006 0.000 0.208 408 L C 2.798 179.762 176.870 0.156 0.000 1.073 408 L CA 1.981 56.950 54.840 0.214 0.000 0.745 408 L CB -1.512 40.749 42.059 0.337 0.000 0.894 408 L HN 0.232 nan 8.230 nan 0.000 0.432 409 S N -1.536 114.281 115.700 0.195 0.000 2.374 409 S HA -0.261 4.212 4.470 0.006 0.000 0.227 409 S C 2.344 177.071 174.600 0.212 0.000 1.037 409 S CA 1.860 60.190 58.200 0.216 0.000 1.024 409 S CB -0.357 63.001 63.200 0.262 0.000 0.861 409 S HN 0.483 nan 8.310 nan 0.000 0.456 410 S N 0.102 115.947 115.700 0.241 0.000 2.447 410 S HA 0.077 4.551 4.470 0.006 0.000 0.233 410 S C 1.755 176.478 174.600 0.204 0.000 1.006 410 S CA 0.919 59.319 58.200 0.332 0.000 0.957 410 S CB -0.411 63.109 63.200 0.533 0.000 0.773 410 S HN 0.628 nan 8.310 nan 0.000 0.507 411 M N 0.423 120.077 119.600 0.091 0.000 2.446 411 M HA -0.017 4.466 4.480 0.006 0.000 0.263 411 M C 1.929 178.388 176.300 0.265 0.000 1.066 411 M CA 1.045 56.429 55.300 0.139 0.000 1.087 411 M CB -0.231 32.431 32.600 0.103 0.000 1.406 411 M HN 0.215 nan 8.290 nan 0.000 0.459 412 R N -0.269 120.358 120.500 0.212 0.000 2.275 412 R HA 0.116 4.459 4.340 0.006 0.000 0.199 412 R C 0.183 176.530 176.300 0.079 0.000 0.989 412 R CA 0.150 56.390 56.100 0.233 0.000 1.016 412 R CB 0.024 30.410 30.300 0.143 0.000 0.918 412 R HN 0.139 nan 8.270 nan 0.000 0.473 413 V N 2.999 122.861 119.914 -0.087 0.000 2.455 413 V HA 0.082 4.206 4.120 0.006 0.000 0.273 413 V C -1.552 174.126 176.094 -0.693 0.000 1.045 413 V CA -1.291 60.761 62.300 -0.414 0.000 0.976 413 V CB 1.484 32.925 31.823 -0.636 0.000 0.993 413 V HN -0.042 nan 8.190 nan 0.000 0.475 414 P HA -0.122 nan 4.420 nan 0.000 0.218 414 P C 1.328 178.320 177.300 -0.513 0.000 1.148 414 P CA 1.358 63.596 63.100 -1.437 0.000 0.822 414 P CB 0.169 31.360 31.700 -0.849 0.000 0.784 415 S N -2.981 112.552 115.700 -0.278 0.000 2.660 415 S HA 0.080 4.553 4.470 0.006 0.000 0.227 415 S C 0.406 175.086 174.600 0.134 0.000 0.948 415 S CA -0.294 57.873 58.200 -0.055 0.000 0.948 415 S CB -1.009 62.163 63.200 -0.047 0.000 0.779 415 S HN 0.098 nan 8.310 nan 0.000 0.487 416 H N 0.658 119.709 119.070 -0.032 0.000 2.479 416 H HA 0.730 5.289 4.556 0.006 0.000 0.335 416 H C 1.289 176.666 175.328 0.082 0.000 1.142 416 H CA -0.468 55.590 56.048 0.016 0.000 1.234 416 H CB 1.469 31.269 29.762 0.065 0.000 1.503 416 H HN 0.166 nan 8.280 nan 0.000 0.510 417 A N 2.441 125.310 122.820 0.081 0.000 1.908 417 A HA -0.193 4.130 4.320 0.006 0.000 0.218 417 A C 1.788 179.463 177.584 0.151 0.000 1.181 417 A CA 1.966 54.024 52.037 0.036 0.000 0.627 417 A CB -0.277 18.523 19.000 -0.333 0.000 0.818 417 A HN 0.787 nan 8.150 nan 0.000 0.445 418 D N -1.198 119.288 120.400 0.144 0.000 2.097 418 D HA -0.160 4.483 4.640 0.006 0.000 0.195 418 D C 1.714 178.141 176.300 0.212 0.000 0.989 418 D CA 1.516 55.644 54.000 0.215 0.000 0.827 418 D CB -0.425 40.479 40.800 0.174 0.000 0.966 418 D HN 0.492 nan 8.370 nan 0.000 0.456 419 F N 2.145 122.157 119.950 0.103 0.000 2.065 419 F HA -0.267 4.263 4.527 0.005 0.000 0.298 419 F C 2.518 178.350 175.800 0.053 0.000 1.112 419 F CA 1.571 59.612 58.000 0.068 0.000 1.212 419 F CB -0.080 38.951 39.000 0.052 0.000 0.975 419 F HN -0.168 nan 8.300 nan 0.000 0.476 420 Q N 0.443 120.425 119.800 0.304 0.000 2.061 420 Q HA -0.180 4.164 4.340 0.006 0.000 0.204 420 Q C 2.518 178.505 176.000 -0.022 0.000 0.984 420 Q CA 1.650 57.541 55.803 0.147 0.000 0.846 420 Q CB -1.197 27.680 28.738 0.232 0.000 0.902 420 Q HN 0.566 nan 8.270 nan 0.000 0.421 421 A N 0.785 123.670 122.820 0.109 0.000 1.972 421 A HA -0.183 4.140 4.320 0.006 0.000 0.219 421 A C 1.846 179.366 177.584 -0.107 0.000 1.169 421 A CA 1.306 53.366 52.037 0.039 0.000 0.635 421 A CB -0.305 18.782 19.000 0.145 0.000 0.810 421 A HN 0.399 nan 8.150 nan 0.000 0.446 422 Q N -0.927 118.797 119.800 -0.127 0.000 2.360 422 Q HA 0.033 4.377 4.340 0.006 0.000 0.202 422 Q C 1.492 177.353 176.000 -0.230 0.000 0.915 422 Q CA -0.015 55.686 55.803 -0.170 0.000 0.943 422 Q CB 0.188 28.847 28.738 -0.132 0.000 1.064 422 Q HN 0.522 nan 8.270 nan 0.000 0.511 423 Q N -0.389 119.249 119.800 -0.271 0.000 2.291 423 Q HA -0.062 4.282 4.340 0.006 0.000 0.205 423 Q C 1.782 177.671 176.000 -0.185 0.000 0.970 423 Q CA 1.277 56.904 55.803 -0.293 0.000 0.876 423 Q CB -0.099 28.485 28.738 -0.257 0.000 0.935 423 Q HN 0.464 nan 8.270 nan 0.000 0.455 424 G N -0.463 108.246 108.800 -0.151 0.000 2.985 424 G HA2 0.116 4.079 3.960 0.006 0.000 0.209 424 G HA3 0.116 4.079 3.960 0.006 0.000 0.209 424 G C 0.461 175.307 174.900 -0.090 0.000 1.165 424 G CA -0.261 44.774 45.100 -0.109 0.000 0.776 424 G HN 0.149 nan 8.290 nan 0.000 0.541 425 L N 1.219 122.383 121.223 -0.100 0.000 2.319 425 L HA 0.299 4.642 4.340 0.006 0.000 0.280 425 L C 1.857 178.692 176.870 -0.059 0.000 1.099 425 L CA -0.628 54.169 54.840 -0.073 0.000 0.828 425 L CB 1.497 43.512 42.059 -0.072 0.000 1.150 425 L HN 0.135 nan 8.230 nan 0.000 0.442 426 A N 2.612 125.409 122.820 -0.039 0.000 2.024 426 A HA -0.183 4.140 4.320 0.006 0.000 0.220 426 A C 1.428 178.998 177.584 -0.023 0.000 1.164 426 A CA 1.712 53.732 52.037 -0.028 0.000 0.643 426 A CB -0.376 18.614 19.000 -0.017 0.000 0.806 426 A HN 0.900 nan 8.150 nan 0.000 0.451 427 D N -1.193 119.196 120.400 -0.019 0.000 2.342 427 D HA 0.049 4.692 4.640 0.006 0.000 0.221 427 D C 1.204 177.497 176.300 -0.012 0.000 1.101 427 D CA 0.374 54.369 54.000 -0.008 0.000 0.837 427 D CB 0.024 40.828 40.800 0.007 0.000 0.938 427 D HN 0.255 nan 8.370 nan 0.000 0.508 428 K N 1.627 122.004 120.400 -0.038 0.000 2.074 428 K HA -0.093 4.231 4.320 0.006 0.000 0.209 428 K C -0.869 175.715 176.600 -0.027 0.000 1.048 428 K CA 1.408 57.661 56.287 -0.057 0.000 0.926 428 K CB -1.201 31.217 32.500 -0.135 0.000 0.713 428 K HN 0.134 nan 8.250 nan 0.000 0.444 429 P HA -0.127 nan 4.420 nan 0.000 0.216 429 P C 1.276 178.588 177.300 0.020 0.000 1.153 429 P CA 0.911 64.016 63.100 0.008 0.000 0.848 429 P CB -0.019 31.685 31.700 0.007 0.000 0.787 430 L N -0.803 120.429 121.223 0.015 0.000 2.046 430 L HA -0.113 4.231 4.340 0.006 0.000 0.208 430 L C 2.188 179.076 176.870 0.030 0.000 1.077 430 L CA 1.671 56.524 54.840 0.021 0.000 0.747 430 L CB -1.156 40.914 42.059 0.018 0.000 0.896 430 L HN -0.137 nan 8.230 nan 0.000 0.432 431 I N -0.332 120.259 120.570 0.034 0.000 2.163 431 I HA -0.309 3.864 4.170 0.006 0.000 0.243 431 I C 1.935 178.090 176.117 0.063 0.000 1.085 431 I CA 1.522 62.854 61.300 0.053 0.000 1.347 431 I CB -0.446 37.589 38.000 0.058 0.000 1.044 431 I HN 0.291 nan 8.210 nan 0.000 0.408 432 D N 0.451 120.888 120.400 0.062 0.000 2.144 432 D HA -0.177 4.467 4.640 0.006 0.000 0.200 432 D C 2.059 178.401 176.300 0.069 0.000 0.978 432 D CA 0.967 55.017 54.000 0.084 0.000 0.833 432 D CB -0.145 40.717 40.800 0.104 0.000 0.961 432 D HN 0.245 nan 8.370 nan 0.000 0.470 433 K N 0.910 121.341 120.400 0.051 0.000 2.057 433 K HA -0.138 4.185 4.320 0.006 0.000 0.207 433 K C 1.762 178.381 176.600 0.031 0.000 1.049 433 K CA 1.183 57.494 56.287 0.039 0.000 0.931 433 K CB 0.129 32.647 32.500 0.029 0.000 0.714 433 K HN 0.072 nan 8.250 nan 0.000 0.440 434 E N 0.302 120.518 120.200 0.027 0.000 2.152 434 E HA -0.138 4.215 4.350 0.006 0.000 0.192 434 E C 2.037 178.636 176.600 -0.003 0.000 0.983 434 E CA 0.989 57.393 56.400 0.006 0.000 0.818 434 E CB -0.033 29.672 29.700 0.008 0.000 0.758 434 E HN 0.374 nan 8.360 nan 0.000 0.467 435 I N 0.898 121.491 120.570 0.037 0.000 2.226 435 I HA -0.197 3.976 4.170 0.006 0.000 0.245 435 I C 2.563 178.718 176.117 0.064 0.000 1.100 435 I CA 1.221 62.556 61.300 0.059 0.000 1.374 435 I CB -0.509 37.559 38.000 0.113 0.000 1.057 435 I HN 0.153 nan 8.210 nan 0.000 0.413 436 G N 0.332 109.173 108.800 0.068 0.000 2.440 436 G HA2 -0.236 3.728 3.960 0.006 0.000 0.218 436 G HA3 -0.236 3.728 3.960 0.006 0.000 0.218 436 G C 1.522 176.459 174.900 0.062 0.000 1.154 436 G CA 0.695 45.839 45.100 0.074 0.000 0.767 436 G HN 0.431 nan 8.290 nan 0.000 0.552 437 E N -0.359 119.856 120.200 0.025 0.000 2.106 437 E HA -0.041 4.312 4.350 0.006 0.000 0.192 437 E C 2.555 179.141 176.600 -0.023 0.000 0.984 437 E CA 0.687 57.088 56.400 0.003 0.000 0.806 437 E CB -0.195 29.492 29.700 -0.021 0.000 0.750 437 E HN 0.254 nan 8.360 nan 0.000 0.458 438 V N 1.097 120.960 119.914 -0.085 0.000 2.515 438 V HA -0.196 3.927 4.120 0.006 0.000 0.250 438 V C 1.908 177.989 176.094 -0.023 0.000 1.058 438 V CA 1.220 63.390 62.300 -0.217 0.000 1.064 438 V CB -0.101 31.389 31.823 -0.555 0.000 0.675 438 V HN 0.194 nan 8.190 nan 0.000 0.461 439 L N 0.105 121.392 121.223 0.106 0.000 2.141 439 L HA 0.084 4.427 4.340 0.006 0.000 0.209 439 L C 2.391 179.443 176.870 0.303 0.000 1.094 439 L CA 2.234 57.222 54.840 0.247 0.000 0.763 439 L CB -1.264 40.973 42.059 0.296 0.000 0.908 439 L HN 0.411 nan 8.230 nan 0.000 0.437 440 A N -2.558 120.394 122.820 0.221 0.000 2.140 440 A HA 0.081 4.404 4.320 0.006 0.000 0.209 440 A C 1.349 179.070 177.584 0.228 0.000 1.181 440 A CA 0.289 52.468 52.037 0.235 0.000 0.824 440 A CB -0.285 18.814 19.000 0.164 0.000 0.879 440 A HN 0.275 nan 8.150 nan 0.000 0.480 441 T N 0.065 114.693 114.554 0.123 0.000 2.930 441 T HA 0.177 4.530 4.350 0.006 0.000 0.306 441 T C 0.802 175.587 174.700 0.142 0.000 1.045 441 T CA 0.220 62.340 62.100 0.033 0.000 1.134 441 T CB 0.148 68.977 68.868 -0.064 0.000 0.961 441 T HN 0.588 nan 8.240 nan 0.000 0.545 442 H N 1.525 120.618 119.070 0.038 0.000 2.539 442 H HA 0.268 4.828 4.556 0.005 0.000 0.269 442 H C 0.230 175.567 175.328 0.016 0.000 0.980 442 H CA -0.538 55.535 56.048 0.041 0.000 1.152 442 H CB 0.357 30.152 29.762 0.055 0.000 1.407 442 H HN 0.376 nan 8.280 nan 0.000 0.564 443 D N 1.679 122.076 120.400 -0.004 0.000 2.411 443 D HA -0.032 4.611 4.640 0.006 0.000 0.225 443 D C 1.119 177.404 176.300 -0.025 0.000 1.156 443 D CA -0.110 53.880 54.000 -0.018 0.000 0.874 443 D CB 1.110 41.875 40.800 -0.058 0.000 1.034 443 D HN 0.223 nan 8.370 nan 0.000 0.502 444 E N 2.035 122.234 120.200 -0.001 0.000 2.150 444 E HA -0.130 4.223 4.350 0.006 0.000 0.193 444 E C 1.334 177.939 176.600 0.008 0.000 0.985 444 E CA 1.449 57.845 56.400 -0.007 0.000 0.814 444 E CB 0.053 29.771 29.700 0.029 0.000 0.752 444 E HN 0.439 nan 8.360 nan 0.000 0.466 445 T N 0.250 114.812 114.554 0.013 0.000 2.708 445 T HA -0.206 4.148 4.350 0.006 0.000 0.266 445 T C 1.709 176.408 174.700 -0.001 0.000 1.037 445 T CA 1.572 63.684 62.100 0.019 0.000 1.146 445 T CB -0.337 68.540 68.868 0.016 0.000 0.865 445 T HN 0.189 nan 8.240 nan 0.000 0.435 446 Q N 1.276 121.061 119.800 -0.026 0.000 2.119 446 Q HA 0.002 4.345 4.340 0.006 0.000 0.201 446 Q C 2.262 178.210 176.000 -0.087 0.000 0.972 446 Q CA 1.491 57.266 55.803 -0.047 0.000 0.847 446 Q CB -0.285 28.418 28.738 -0.058 0.000 0.903 446 Q HN 0.438 nan 8.270 nan 0.000 0.433 447 R N -0.288 120.138 120.500 -0.124 0.000 2.094 447 R HA -0.234 4.109 4.340 0.006 0.000 0.239 447 R C 2.269 178.445 176.300 -0.206 0.000 1.137 447 R CA 2.214 58.165 56.100 -0.248 0.000 0.943 447 R CB -0.195 29.912 30.300 -0.322 0.000 0.850 447 R HN 0.445 nan 8.270 nan 0.000 0.433 448 Q N -0.639 119.139 119.800 -0.038 0.000 2.135 448 Q HA -0.143 4.200 4.340 0.006 0.000 0.204 448 Q C 2.113 178.169 176.000 0.092 0.000 0.981 448 Q CA 1.670 57.543 55.803 0.116 0.000 0.856 448 Q CB -0.113 28.738 28.738 0.189 0.000 0.902 448 Q HN 0.478 nan 8.270 nan 0.000 0.425 449 A N 0.590 123.429 122.820 0.033 0.000 1.930 449 A HA -0.122 4.201 4.320 0.006 0.000 0.217 449 A C 2.024 179.618 177.584 0.017 0.000 1.175 449 A CA 0.934 52.990 52.037 0.032 0.000 0.627 449 A CB -0.492 18.516 19.000 0.013 0.000 0.815 449 A HN 0.271 nan 8.150 nan 0.000 0.443 450 L N -2.265 118.929 121.223 -0.049 0.000 2.056 450 L HA -0.173 4.170 4.340 0.006 0.000 0.207 450 L C 2.540 179.383 176.870 -0.044 0.000 1.078 450 L CA 1.374 56.163 54.840 -0.085 0.000 0.749 450 L CB -0.609 41.338 42.059 -0.186 0.000 0.901 450 L HN 0.492 nan 8.230 nan 0.000 0.433 451 Y N -0.281 120.005 120.300 -0.024 0.000 2.181 451 Y HA -0.295 4.259 4.550 0.006 0.000 0.288 451 Y C 2.937 178.874 175.900 0.062 0.000 1.146 451 Y CA 1.204 59.309 58.100 0.010 0.000 1.164 451 Y CB -0.137 38.298 38.460 -0.041 0.000 0.982 451 Y HN 0.091 nan 8.280 nan 0.000 0.515 452 R N 0.609 121.238 120.500 0.214 0.000 2.083 452 R HA -0.232 4.112 4.340 0.006 0.000 0.237 452 R C 1.780 178.158 176.300 0.130 0.000 1.137 452 R CA 2.302 58.493 56.100 0.153 0.000 0.951 452 R CB -0.480 29.887 30.300 0.112 0.000 0.851 452 R HN 0.317 nan 8.270 nan 0.000 0.434 453 D N -0.190 120.272 120.400 0.103 0.000 2.097 453 D HA -0.137 4.506 4.640 0.006 0.000 0.195 453 D C 1.926 178.293 176.300 0.111 0.000 0.989 453 D CA 1.664 55.716 54.000 0.088 0.000 0.827 453 D CB 0.014 40.847 40.800 0.056 0.000 0.966 453 D HN 0.312 nan 8.370 nan 0.000 0.456 454 I N 0.052 120.700 120.570 0.129 0.000 2.142 454 I HA -0.249 3.925 4.170 0.006 0.000 0.240 454 I C 2.354 178.594 176.117 0.206 0.000 1.078 454 I CA 0.820 62.217 61.300 0.162 0.000 1.343 454 I CB -0.265 37.847 38.000 0.186 0.000 1.046 454 I HN 0.117 nan 8.210 nan 0.000 0.405 455 L N -0.157 121.209 121.223 0.238 0.000 2.141 455 L HA -0.163 4.180 4.340 0.006 0.000 0.209 455 L C 2.571 179.568 176.870 0.212 0.000 1.094 455 L CA 1.345 56.337 54.840 0.253 0.000 0.763 455 L CB -0.927 41.291 42.059 0.264 0.000 0.908 455 L HN 0.295 nan 8.230 nan 0.000 0.437 456 T N -0.813 113.844 114.554 0.170 0.000 2.812 456 T HA -0.119 4.234 4.350 0.006 0.000 0.264 456 T C 2.043 176.846 174.700 0.172 0.000 1.042 456 T CA 0.963 63.159 62.100 0.160 0.000 1.140 456 T CB -0.099 68.839 68.868 0.116 0.000 0.870 456 T HN 0.269 nan 8.240 nan 0.000 0.445 457 R N 0.638 121.222 120.500 0.141 0.000 2.083 457 R HA 0.025 4.368 4.340 0.006 0.000 0.237 457 R C 2.457 178.832 176.300 0.126 0.000 1.137 457 R CA 1.161 57.329 56.100 0.114 0.000 0.951 457 R CB -0.625 29.730 30.300 0.091 0.000 0.851 457 R HN 0.341 nan 8.270 nan 0.000 0.434 458 L N -0.854 120.472 121.223 0.172 0.000 2.083 458 L HA -0.218 4.126 4.340 0.006 0.000 0.209 458 L C 2.499 179.488 176.870 0.198 0.000 1.083 458 L CA 1.453 56.411 54.840 0.197 0.000 0.752 458 L CB -0.530 41.711 42.059 0.304 0.000 0.899 458 L HN 0.277 nan 8.230 nan 0.000 0.433 459 H N 0.281 119.423 119.070 0.119 0.000 2.293 459 H HA -0.175 4.384 4.556 0.005 0.000 0.300 459 H C 1.920 177.277 175.328 0.047 0.000 1.082 459 H CA 2.010 58.109 56.048 0.085 0.000 1.308 459 H CB 0.049 29.859 29.762 0.080 0.000 1.375 459 H HN 0.195 nan 8.280 nan 0.000 0.495 460 D N 0.341 120.799 120.400 0.097 0.000 2.144 460 D HA -0.123 4.520 4.640 0.006 0.000 0.199 460 D C 1.560 177.843 176.300 -0.028 0.000 0.984 460 D CA 1.236 55.249 54.000 0.023 0.000 0.834 460 D CB -0.187 40.658 40.800 0.074 0.000 0.955 460 D HN 0.621 nan 8.370 nan 0.000 0.465 461 E N -0.082 120.112 120.200 -0.011 0.000 2.502 461 E HA 0.231 4.584 4.350 0.006 0.000 0.194 461 E C 0.531 177.086 176.600 -0.075 0.000 1.062 461 E CA 0.330 56.710 56.400 -0.033 0.000 0.867 461 E CB 0.216 29.904 29.700 -0.019 0.000 0.888 461 E HN 0.144 nan 8.360 nan 0.000 0.510 462 A N 0.567 123.325 122.820 -0.105 0.000 2.687 462 A HA -0.209 4.115 4.320 0.006 0.000 0.299 462 A C 1.384 178.880 177.584 -0.148 0.000 1.497 462 A CA 0.565 52.518 52.037 -0.140 0.000 0.751 462 A CB -2.350 16.563 19.000 -0.145 0.000 1.048 462 A HN 0.204 nan 8.150 nan 0.000 0.464 463 V N -1.912 117.891 119.914 -0.185 0.000 2.427 463 V HA -0.082 4.042 4.120 0.006 0.000 0.248 463 V C 1.212 176.961 176.094 -0.576 0.000 1.051 463 V CA 2.025 64.085 62.300 -0.399 0.000 1.048 463 V CB -0.575 30.918 31.823 -0.551 0.000 0.666 463 V HN 0.664 nan 8.190 nan 0.000 0.456 464 Y N -1.498 118.791 120.300 -0.019 0.000 2.528 464 Y HA 0.649 5.203 4.550 0.006 0.000 0.335 464 Y C -0.173 175.686 175.900 -0.069 0.000 1.093 464 Y CA -1.109 56.976 58.100 -0.024 0.000 1.134 464 Y CB 1.622 40.071 38.460 -0.019 0.000 1.253 464 Y HN -0.141 nan 8.280 nan 0.000 0.478 465 L N 4.685 125.963 121.223 0.093 0.000 2.384 465 L HA 0.504 4.847 4.340 0.006 0.000 0.261 465 L C -2.830 174.036 176.870 -0.008 0.000 1.024 465 L CA -2.082 52.756 54.840 -0.002 0.000 0.899 465 L CB 1.246 43.278 42.059 -0.045 0.000 1.243 465 L HN 0.358 nan 8.230 nan 0.000 0.449 466 P HA 0.175 nan 4.420 nan 0.000 0.271 466 P C 0.275 177.492 177.300 -0.138 0.000 1.220 466 P CA 0.212 63.251 63.100 -0.103 0.000 0.768 466 P CB 1.245 32.875 31.700 -0.117 0.000 0.848 467 I N 0.190 120.664 120.570 -0.159 0.000 3.132 467 I HA 0.099 4.272 4.170 0.006 0.000 0.255 467 I C 0.889 176.866 176.117 -0.234 0.000 1.118 467 I CA 0.728 61.942 61.300 -0.144 0.000 1.463 467 I CB 0.162 38.125 38.000 -0.061 0.000 1.356 467 I HN 0.294 nan 8.210 nan 0.000 0.463 468 S N -0.985 114.544 115.700 -0.285 0.000 2.541 468 S HA 0.516 4.989 4.470 0.006 0.000 0.271 468 S C -1.656 172.710 174.600 -0.390 0.000 1.133 468 S CA -0.457 57.552 58.200 -0.318 0.000 0.876 468 S CB 0.951 64.050 63.200 -0.167 0.000 1.105 468 S HN 0.071 nan 8.310 nan 0.000 0.470 469 Y N 3.580 123.837 120.300 -0.072 0.000 2.367 469 Y HA 0.485 5.037 4.550 0.005 0.000 0.342 469 Y C 0.540 176.390 175.900 -0.084 0.000 0.979 469 Y CA -1.122 56.931 58.100 -0.079 0.000 1.161 469 Y CB 0.224 38.646 38.460 -0.064 0.000 1.155 469 Y HN 0.619 nan 8.280 nan 0.000 0.503 470 I N -0.704 119.891 120.570 0.042 0.000 2.676 470 I HA 0.806 4.979 4.170 0.006 0.000 0.309 470 I C -0.031 176.051 176.117 -0.059 0.000 0.990 470 I CA -0.524 60.753 61.300 -0.039 0.000 1.168 470 I CB 1.706 39.661 38.000 -0.075 0.000 1.343 470 I HN 0.309 nan 8.210 nan 0.000 0.482 471 S N 3.196 118.827 115.700 -0.115 0.000 2.704 471 S HA 0.649 5.122 4.470 0.006 0.000 0.305 471 S C -0.360 174.108 174.600 -0.220 0.000 1.107 471 S CA -0.662 57.438 58.200 -0.166 0.000 0.993 471 S CB 1.363 64.458 63.200 -0.176 0.000 1.110 471 S HN 0.726 nan 8.310 nan 0.000 0.534 472 M N 1.875 121.297 119.600 -0.298 0.000 2.233 472 M HA 0.462 4.945 4.480 0.006 0.000 0.350 472 M C -1.031 175.056 176.300 -0.355 0.000 1.176 472 M CA 0.266 55.355 55.300 -0.351 0.000 1.150 472 M CB 0.036 32.353 32.600 -0.472 0.000 1.530 472 M HN 0.557 nan 8.290 nan 0.000 0.459 473 M N 3.607 122.997 119.600 -0.350 0.000 2.535 473 M HA 0.701 5.185 4.480 0.006 0.000 0.314 473 M C -1.454 174.705 176.300 -0.236 0.000 1.153 473 M CA -0.521 54.578 55.300 -0.335 0.000 0.924 473 M CB 2.287 34.561 32.600 -0.544 0.000 1.710 473 M HN 0.413 nan 8.290 nan 0.000 0.451 474 V N 2.529 122.411 119.914 -0.053 0.000 2.760 474 V HA 0.789 4.913 4.120 0.006 0.000 0.309 474 V C -1.279 174.847 176.094 0.053 0.000 1.077 474 V CA -0.808 61.482 62.300 -0.016 0.000 0.910 474 V CB 2.352 34.180 31.823 0.007 0.000 1.008 474 V HN 0.620 nan 8.190 nan 0.000 0.424 475 V N 3.393 123.261 119.914 -0.077 0.000 2.588 475 V HA 0.874 4.998 4.120 0.006 0.000 0.304 475 V C -0.263 175.579 176.094 -0.419 0.000 1.042 475 V CA -0.332 61.764 62.300 -0.339 0.000 0.877 475 V CB 2.076 33.547 31.823 -0.587 0.000 0.996 475 V HN 1.064 nan 8.190 nan 0.000 0.425 476 S N 3.004 118.563 115.700 -0.235 0.000 2.570 476 S HA 0.611 5.084 4.470 0.006 0.000 0.270 476 S C -1.076 173.764 174.600 0.400 0.000 1.149 476 S CA -1.221 57.056 58.200 0.129 0.000 0.837 476 S CB 1.733 65.045 63.200 0.186 0.000 1.124 476 S HN 0.548 nan 8.310 nan 0.000 0.465 477 K N 1.570 122.224 120.400 0.423 0.000 2.451 477 K HA 0.172 4.495 4.320 0.006 0.000 0.280 477 K C -1.833 174.863 176.600 0.160 0.000 1.020 477 K CA -1.588 54.859 56.287 0.267 0.000 1.008 477 K CB 0.227 32.808 32.500 0.135 0.000 0.917 477 K HN 0.362 nan 8.250 nan 0.000 0.478 478 P HA -0.265 nan 4.420 nan 0.000 0.217 478 P C 0.842 178.128 177.300 -0.024 0.000 1.148 478 P CA 1.292 64.409 63.100 0.029 0.000 0.828 478 P CB 0.092 31.805 31.700 0.022 0.000 0.783 479 E N -0.003 120.198 120.200 0.000 0.000 2.267 479 E HA -0.162 4.191 4.350 0.006 0.000 0.197 479 E C 1.594 178.186 176.600 -0.012 0.000 0.998 479 E CA 0.936 57.330 56.400 -0.011 0.000 0.830 479 E CB -1.082 28.616 29.700 -0.004 0.000 0.751 479 E HN 0.285 nan 8.360 nan 0.000 0.491 480 L N 0.589 121.812 121.223 -0.000 0.000 2.395 480 L HA 0.124 4.467 4.340 0.006 0.000 0.218 480 L C 1.366 178.215 176.870 -0.036 0.000 1.130 480 L CA 0.464 55.306 54.840 0.003 0.000 0.826 480 L CB -0.727 41.357 42.059 0.042 0.000 0.941 480 L HN 0.424 nan 8.230 nan 0.000 0.451 481 G N 0.749 109.489 108.800 -0.100 0.000 2.681 481 G HA2 -0.332 3.631 3.960 0.006 0.000 0.220 481 G HA3 -0.332 3.631 3.960 0.006 0.000 0.220 481 G C -0.279 174.487 174.900 -0.223 0.000 1.353 481 G CA -0.170 44.833 45.100 -0.162 0.000 0.872 481 G HN 0.378 nan 8.290 nan 0.000 0.557 482 N N 0.080 118.677 118.700 -0.173 0.000 2.454 482 N HA 0.335 5.078 4.740 0.006 0.000 0.260 482 N C 0.402 175.884 175.510 -0.046 0.000 1.218 482 N CA -0.150 52.849 53.050 -0.085 0.000 0.904 482 N CB 0.155 38.614 38.487 -0.045 0.000 1.065 482 N HN 0.548 nan 8.380 nan 0.000 0.462 483 I N 5.355 125.914 120.570 -0.018 0.000 2.321 483 I HA 0.335 4.508 4.170 0.006 0.000 0.291 483 I C -1.969 174.008 176.117 -0.234 0.000 0.998 483 I CA -2.343 58.923 61.300 -0.058 0.000 1.227 483 I CB 0.789 38.809 38.000 0.033 0.000 1.368 483 I HN 0.509 nan 8.210 nan 0.000 0.466 484 P HA 0.244 nan 4.420 nan 0.000 0.274 484 P C -1.323 175.828 177.300 -0.249 0.000 1.246 484 P CA -0.119 62.835 63.100 -0.243 0.000 0.795 484 P CB 0.619 32.270 31.700 -0.083 0.000 1.006 485 Y N -0.521 119.855 120.300 0.126 0.000 2.420 485 Y HA 0.526 5.078 4.550 0.004 0.000 0.334 485 Y C 0.981 176.950 175.900 0.115 0.000 1.094 485 Y CA -1.253 56.953 58.100 0.176 0.000 1.126 485 Y CB 1.318 39.845 38.460 0.112 0.000 1.217 485 Y HN 0.371 nan 8.280 nan 0.000 0.462 486 A N 3.537 126.527 122.820 0.284 0.000 2.371 486 A HA 0.332 4.656 4.320 0.006 0.000 0.257 486 A C -1.701 176.000 177.584 0.194 0.000 1.089 486 A CA -1.337 50.799 52.037 0.165 0.000 0.794 486 A CB 0.144 19.202 19.000 0.095 0.000 1.029 486 A HN 0.651 nan 8.150 nan 0.000 0.488 487 P HA -0.075 nan 4.420 nan 0.000 0.215 487 P C 0.097 177.586 177.300 0.315 0.000 1.153 487 P CA 1.044 64.281 63.100 0.228 0.000 0.853 487 P CB -0.052 31.756 31.700 0.180 0.000 0.788 488 I N -0.219 120.505 120.570 0.257 0.000 2.379 488 I HA 0.104 4.277 4.170 0.006 0.000 0.290 488 I C 1.588 177.811 176.117 0.177 0.000 1.063 488 I CA -0.498 60.903 61.300 0.168 0.000 1.351 488 I CB 1.224 39.286 38.000 0.104 0.000 1.410 488 I HN -0.081 nan 8.210 nan 0.000 0.505 489 A N 4.653 127.584 122.820 0.185 0.000 1.986 489 A HA -0.206 4.117 4.320 0.006 0.000 0.220 489 A C 2.154 179.853 177.584 0.191 0.000 1.171 489 A CA 2.402 54.544 52.037 0.176 0.000 0.640 489 A CB -0.802 18.293 19.000 0.158 0.000 0.811 489 A HN 0.807 nan 8.150 nan 0.000 0.451 490 T N -2.196 112.479 114.554 0.202 0.000 3.148 490 T HA 0.176 4.530 4.350 0.006 0.000 0.253 490 T C 0.403 175.206 174.700 0.172 0.000 1.134 490 T CA 0.303 62.517 62.100 0.190 0.000 1.051 490 T CB -0.174 68.793 68.868 0.166 0.000 0.959 490 T HN 0.565 nan 8.240 nan 0.000 0.525 491 E N 0.532 120.817 120.200 0.141 0.000 2.227 491 E HA 0.635 4.989 4.350 0.006 0.000 0.268 491 E C -0.788 175.784 176.600 -0.047 0.000 0.990 491 E CA -0.871 55.576 56.400 0.078 0.000 0.856 491 E CB 1.762 31.501 29.700 0.066 0.000 1.159 491 E HN 0.364 nan 8.360 nan 0.000 0.401 492 I N 2.707 123.141 120.570 -0.226 0.000 2.447 492 I HA 0.223 4.396 4.170 0.006 0.000 0.287 492 I C -2.162 173.569 176.117 -0.643 0.000 1.023 492 I CA -2.097 58.741 61.300 -0.770 0.000 1.083 492 I CB 2.044 39.286 38.000 -1.263 0.000 1.245 492 I HN 0.244 nan 8.210 nan 0.000 0.434 493 P HA 0.159 nan 4.420 nan 0.000 0.220 493 P C 0.617 177.812 177.300 -0.176 0.000 1.806 493 P CA -0.131 62.838 63.100 -0.218 0.000 0.976 493 P CB -0.282 31.353 31.700 -0.109 0.000 1.952 494 F N 1.772 121.688 119.950 -0.056 0.000 2.202 494 F HA -0.183 4.347 4.527 0.005 0.000 0.301 494 F C 2.374 178.320 175.800 0.243 0.000 1.082 494 F CA 1.113 59.089 58.000 -0.039 0.000 1.313 494 F CB -0.348 38.449 39.000 -0.338 0.000 1.024 494 F HN 0.183 nan 8.300 nan 0.000 0.495 495 E N 0.286 120.803 120.200 0.529 0.000 2.516 495 E HA -0.151 4.202 4.350 0.006 0.000 0.199 495 E C 1.154 177.855 176.600 0.167 0.000 1.069 495 E CA 0.757 57.374 56.400 0.362 0.000 0.876 495 E CB -0.394 29.392 29.700 0.143 0.000 0.843 495 E HN 0.433 nan 8.360 nan 0.000 0.530 496 Q N 0.363 120.239 119.800 0.127 0.000 2.282 496 Q HA 0.302 4.645 4.340 0.006 0.000 0.206 496 Q C 0.539 176.570 176.000 0.051 0.000 0.878 496 Q CA -0.086 55.755 55.803 0.063 0.000 0.944 496 Q CB 0.791 29.546 28.738 0.029 0.000 1.100 496 Q HN 0.366 nan 8.270 nan 0.000 0.509 497 I N 2.216 122.834 120.570 0.080 0.000 2.379 497 I HA 0.057 4.231 4.170 0.006 0.000 0.290 497 I C 0.194 176.352 176.117 0.069 0.000 1.063 497 I CA 0.251 61.590 61.300 0.065 0.000 1.351 497 I CB 0.412 38.464 38.000 0.086 0.000 1.410 497 I HN -0.334 nan 8.210 nan 0.000 0.505 498 K N 8.166 128.589 120.400 0.038 0.000 2.478 498 K HA 0.397 4.721 4.320 0.006 0.000 0.236 498 K C -2.294 174.317 176.600 0.018 0.000 1.021 498 K CA -1.446 54.860 56.287 0.030 0.000 1.010 498 K CB 0.933 33.444 32.500 0.019 0.000 1.331 498 K HN 0.372 nan 8.250 nan 0.000 0.470 499 P HA 0.000 nan 4.420 nan 0.000 0.216 499 P CA 0.000 63.108 63.100 0.012 0.000 0.800 499 P CB 0.000 31.712 31.700 0.020 0.000 0.726