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 2xb6_1_B DATA FIRST_RESID -10 DATA SEQUENCE KDDDDKLAAA XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXQYPVVN TNYGKIRGLR TPLPNEILGP VEQYLGVPYA SPPTGERRFQ DATA SEQUENCE PPEPPSSWTG IRNTTQFAAV cPQHLDERSL LHDMLPIWFT ANLDTLMTYV DATA SEQUENCE QDQNEDcLYL NIYVPTEXXX XXXXXKKPVM VYIHGGSYME GTGNMIDGSI DATA SEQUENCE LASYGNVIVI TINYRLGILG FLSTGDQAAK GNYGLLDQIQ ALRWIEENVG DATA SEQUENCE AFGGDPKRVT IFGSGAGASC VSLLTLSHYS EGLFQKAIIQ SGTALSSWAV DATA SEQUENCE NYQPAKYTRI LADKVGcNML DTTDMVEcLR NKNYKELIQQ TITPATYHIA DATA SEQUENCE FGPVIDGDVI PDDPQILMEQ GEFLNYDIML GVNQGEGLKF VDGIVDNEDG DATA SEQUENCE VTPNDFDFSV SNFVDNLYGY PEGKDTLRET IKFMYTDWAD KENPETRRKT DATA SEQUENCE LVALFTDHQW VAPAVATADL HAQYGSPTYF YAFYHHcQSE MKPSWADSAH DATA SEQUENCE GDEVPYVFGI PMIGPTELFS cNFSKNDVML SAVVMTYWTN FAKTGDPNQP DATA SEQUENCE VXXXXXXXXX XXXXXXXVAW SRYNPKDQLY LHIGLKPRVR DHYRATKVAF DATA SEQUENCE WLELVPHLH 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 -10 K HA 0.000 nan 4.320 nan 0.000 0.191 -10 K C 0.000 176.609 176.600 0.015 0.000 0.988 -10 K CA 0.000 56.297 56.287 0.018 0.000 0.838 -10 K CB 0.000 32.509 32.500 0.015 0.000 1.064 -9 D N 0.662 121.072 120.400 0.017 0.000 1.274 -9 D HA -0.098 4.540 4.640 -0.003 0.000 0.860 -9 D C 0.428 176.739 176.300 0.018 0.000 0.364 -9 D CA 0.108 54.117 54.000 0.015 0.000 1.382 -9 D CB -0.508 40.299 40.800 0.011 0.000 0.968 -9 D HN 0.290 nan 8.370 nan 0.000 0.390 -8 D N 0.953 121.367 120.400 0.022 0.000 2.680 -8 D HA -0.268 4.370 4.640 -0.003 0.000 0.198 -8 D C 0.370 176.687 176.300 0.027 0.000 1.059 -8 D CA 2.325 56.341 54.000 0.028 0.000 0.948 -8 D CB -0.043 40.779 40.800 0.037 0.000 0.871 -8 D HN 0.606 nan 8.370 nan 0.000 0.466 -7 D N -1.336 119.078 120.400 0.024 0.000 2.655 -7 D HA -0.172 4.466 4.640 -0.003 0.000 0.219 -7 D C 0.198 176.513 176.300 0.025 0.000 1.241 -7 D CA 1.269 55.282 54.000 0.022 0.000 1.868 -7 D CB -1.122 39.690 40.800 0.019 0.000 1.358 -7 D HN 0.273 nan 8.370 nan 0.000 0.583 -6 D N 1.523 121.942 120.400 0.031 0.000 2.500 -6 D HA 0.226 4.864 4.640 -0.003 0.000 0.219 -6 D C 0.922 177.247 176.300 0.042 0.000 1.137 -6 D CA 0.075 54.097 54.000 0.037 0.000 0.946 -6 D CB 0.616 41.441 40.800 0.042 0.000 1.022 -6 D HN 0.178 nan 8.370 nan 0.000 0.518 -5 K N 1.840 122.260 120.400 0.034 0.000 2.155 -5 K HA -0.085 4.234 4.320 -0.003 0.000 0.203 -5 K C 1.712 178.331 176.600 0.032 0.000 1.052 -5 K CA 0.461 56.767 56.287 0.031 0.000 0.948 -5 K CB 0.180 32.693 32.500 0.022 0.000 0.728 -5 K HN 0.251 nan 8.250 nan 0.000 0.448 -4 L N 0.983 122.226 121.223 0.033 0.000 2.027 -4 L HA -0.085 4.253 4.340 -0.003 0.000 0.206 -4 L C 2.119 179.022 176.870 0.054 0.000 1.074 -4 L CA 1.800 56.658 54.840 0.030 0.000 0.745 -4 L CB -0.764 41.315 42.059 0.032 0.000 0.898 -4 L HN 0.134 nan 8.230 nan 0.000 0.433 -3 A N -0.496 122.380 122.820 0.093 0.000 1.902 -3 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 -3 A C 2.420 180.092 177.584 0.147 0.000 1.181 -3 A CA 1.741 53.881 52.037 0.171 0.000 0.623 -3 A CB -1.148 17.938 19.000 0.144 0.000 0.818 -3 A HN 0.563 nan 8.150 nan 0.000 0.443 -2 A N -0.560 122.315 122.820 0.091 0.000 2.015 -2 A HA 0.414 4.732 4.320 -0.003 0.000 0.219 -2 A C 1.558 179.177 177.584 0.057 0.000 1.163 -2 A CA 1.367 53.452 52.037 0.081 0.000 0.646 -2 A CB -0.750 18.286 19.000 0.060 0.000 0.806 -2 A HN 0.979 nan 8.150 nan 0.000 0.448 45 Y N 2.218 122.513 120.300 -0.007 0.000 2.658 45 Y HA 0.448 4.996 4.550 -0.003 0.000 0.362 45 Y C -2.432 173.484 175.900 0.027 0.000 1.017 45 Y CA -2.442 55.650 58.100 -0.012 0.000 1.134 45 Y CB 0.990 39.447 38.460 -0.005 0.000 1.144 45 Y HN 0.026 nan 8.280 nan 0.000 0.655 46 P HA 0.180 nan 4.420 nan 0.000 0.275 46 P C -0.390 177.081 177.300 0.286 0.000 1.228 46 P CA -0.025 63.178 63.100 0.172 0.000 0.786 46 P CB 2.417 34.214 31.700 0.161 0.000 0.927 47 V N 3.357 123.412 119.914 0.236 0.000 2.495 47 V HA 0.356 4.475 4.120 -0.003 0.000 0.298 47 V C 0.230 176.408 176.094 0.139 0.000 1.031 47 V CA -0.667 61.768 62.300 0.225 0.000 0.871 47 V CB 2.133 34.049 31.823 0.154 0.000 0.988 47 V HN 0.285 nan 8.190 nan 0.000 0.432 48 V N 3.989 123.948 119.914 0.075 0.000 2.656 48 V HA 0.426 4.545 4.120 -0.003 0.000 0.307 48 V C -0.017 176.002 176.094 -0.125 0.000 1.051 48 V CA -0.799 61.400 62.300 -0.169 0.000 0.893 48 V CB 2.067 33.515 31.823 -0.624 0.000 0.999 48 V HN 0.912 nan 8.190 nan 0.000 0.426 49 N N 2.894 121.502 118.700 -0.154 0.000 2.437 49 N HA 0.219 4.957 4.740 -0.003 0.000 0.243 49 N C 0.100 175.510 175.510 -0.166 0.000 1.041 49 N CA -0.201 52.786 53.050 -0.105 0.000 0.940 49 N CB 1.269 39.701 38.487 -0.091 0.000 1.133 49 N HN 0.906 nan 8.380 nan 0.000 0.506 50 T N 0.920 115.420 114.554 -0.090 0.000 2.810 50 T HA 0.175 4.523 4.350 -0.003 0.000 0.277 50 T C 1.109 175.694 174.700 -0.191 0.000 0.973 50 T CA -0.399 61.649 62.100 -0.086 0.000 0.949 50 T CB 0.592 69.582 68.868 0.202 0.000 1.075 50 T HN 0.473 nan 8.240 nan 0.000 0.537 51 N N -0.809 117.717 118.700 -0.289 0.000 2.520 51 N HA 0.003 4.741 4.740 -0.003 0.000 0.185 51 N C 0.346 175.464 175.510 -0.652 0.000 1.068 51 N CA 0.584 53.348 53.050 -0.477 0.000 0.911 51 N CB -0.202 37.914 38.487 -0.617 0.000 0.961 51 N HN 0.564 nan 8.380 nan 0.000 0.446 52 Y N -0.192 119.921 120.300 -0.313 0.000 2.467 52 Y HA 0.357 4.905 4.550 -0.003 0.000 0.250 52 Y C 1.264 176.447 175.900 -1.196 0.000 1.155 52 Y CA -0.181 57.587 58.100 -0.553 0.000 1.249 52 Y CB 0.911 39.139 38.460 -0.387 0.000 1.146 52 Y HN -0.046 nan 8.280 nan 0.000 0.524 53 G N 0.280 108.629 108.800 -0.751 0.000 2.354 53 G HA2 -0.023 3.936 3.960 -0.003 0.000 0.582 53 G HA3 -0.023 3.936 3.960 -0.003 0.000 0.582 53 G C -1.432 173.379 174.900 -0.149 0.000 1.316 53 G CA -1.350 43.286 45.100 -0.773 0.000 0.995 53 G HN -0.074 nan 8.290 nan 0.000 0.573 54 K N 0.140 120.658 120.400 0.196 0.000 2.205 54 K HA 0.604 4.922 4.320 -0.003 0.000 0.279 54 K C 0.440 177.367 176.600 0.545 0.000 1.027 54 K CA -0.332 56.139 56.287 0.306 0.000 0.932 54 K CB 1.775 34.399 32.500 0.206 0.000 1.032 54 K HN 0.749 nan 8.250 nan 0.000 0.466 55 I N -1.248 119.573 120.570 0.419 0.000 2.603 55 I HA 0.519 4.688 4.170 -0.003 0.000 0.300 55 I C -0.623 175.710 176.117 0.359 0.000 1.017 55 I CA -1.144 60.401 61.300 0.408 0.000 1.098 55 I CB 2.040 40.325 38.000 0.476 0.000 1.279 55 I HN 0.509 nan 8.210 nan 0.000 0.437 56 R N 3.608 124.291 120.500 0.305 0.000 2.387 56 R HA 0.716 5.054 4.340 -0.003 0.000 0.314 56 R C -0.416 176.029 176.300 0.242 0.000 0.958 56 R CA -0.373 55.892 56.100 0.274 0.000 0.846 56 R CB 1.772 32.165 30.300 0.155 0.000 1.147 56 R HN 1.060 nan 8.270 nan 0.000 0.447 57 G N 3.392 112.284 108.800 0.154 0.000 3.075 57 G HA2 0.564 4.522 3.960 -0.003 0.000 0.253 57 G HA3 0.564 4.522 3.960 -0.003 0.000 0.253 57 G C -0.997 173.815 174.900 -0.146 0.000 1.353 57 G CA -0.874 44.083 45.100 -0.238 0.000 1.051 57 G HN 0.470 nan 8.290 nan 0.000 0.553 58 L N -0.535 120.529 121.223 -0.266 0.000 2.362 58 L HA 0.626 4.964 4.340 -0.003 0.000 0.271 58 L C 0.080 176.818 176.870 -0.221 0.000 1.002 58 L CA -0.995 53.744 54.840 -0.168 0.000 0.818 58 L CB 2.200 44.191 42.059 -0.113 0.000 1.298 58 L HN 0.416 nan 8.230 nan 0.000 0.420 59 R N 1.124 121.494 120.500 -0.218 0.000 2.234 59 R HA 0.469 4.807 4.340 -0.003 0.000 0.324 59 R C -1.150 175.074 176.300 -0.126 0.000 1.054 59 R CA -0.080 55.927 56.100 -0.154 0.000 0.912 59 R CB 0.960 31.170 30.300 -0.150 0.000 1.030 59 R HN 0.719 nan 8.270 nan 0.000 0.455 60 T N 7.644 122.157 114.554 -0.069 0.000 2.847 60 T HA 0.367 4.715 4.350 -0.003 0.000 0.291 60 T C -2.537 172.156 174.700 -0.012 0.000 0.998 60 T CA -1.333 60.743 62.100 -0.039 0.000 0.967 60 T CB 1.835 70.695 68.868 -0.013 0.000 0.954 60 T HN 0.504 nan 8.240 nan 0.000 0.441 61 P HA 0.434 nan 4.420 nan 0.000 0.279 61 P C -1.135 176.167 177.300 0.003 0.000 1.252 61 P CA -0.764 62.332 63.100 -0.006 0.000 0.811 61 P CB 0.816 32.508 31.700 -0.015 0.000 1.035 62 L N 2.912 124.140 121.223 0.007 0.000 2.322 62 L HA 0.369 4.707 4.340 -0.003 0.000 0.281 62 L C -1.889 174.982 176.870 0.001 0.000 1.014 62 L CA -2.360 52.484 54.840 0.006 0.000 0.815 62 L CB 0.858 42.924 42.059 0.011 0.000 1.247 62 L HN 0.283 nan 8.230 nan 0.000 0.421 63 P HA 0.143 nan 4.420 nan 0.000 0.230 63 P C -0.562 176.734 177.300 -0.007 0.000 1.791 63 P CA 0.091 63.188 63.100 -0.004 0.000 1.020 63 P CB 0.261 31.959 31.700 -0.003 0.000 1.977 64 N N 1.920 120.618 118.700 -0.004 0.000 2.600 64 N HA -0.013 4.725 4.740 -0.003 0.000 0.272 64 N C 0.931 176.442 175.510 0.002 0.000 1.095 64 N CA -0.279 52.768 53.050 -0.005 0.000 0.993 64 N CB 1.674 40.154 38.487 -0.012 0.000 1.603 64 N HN 0.117 nan 8.380 nan 0.000 0.526 65 E N 3.266 123.467 120.200 0.001 0.000 2.219 65 E HA -0.185 4.163 4.350 -0.003 0.000 0.198 65 E C 1.570 178.174 176.600 0.007 0.000 0.998 65 E CA 1.477 57.879 56.400 0.003 0.000 0.818 65 E CB -0.299 29.401 29.700 0.000 0.000 0.741 65 E HN 0.735 nan 8.360 nan 0.000 0.477 66 I N -1.102 119.477 120.570 0.015 0.000 3.251 66 I HA 0.122 4.290 4.170 -0.003 0.000 0.277 66 I C 0.446 176.579 176.117 0.026 0.000 1.268 66 I CA 0.039 61.353 61.300 0.022 0.000 1.449 66 I CB -0.044 37.983 38.000 0.045 0.000 1.083 66 I HN -0.049 nan 8.210 nan 0.000 0.464 67 L N 2.623 123.864 121.223 0.030 0.000 2.272 67 L HA 0.604 4.943 4.340 -0.003 0.000 0.289 67 L C 0.752 177.635 176.870 0.022 0.000 1.032 67 L CA -0.593 54.269 54.840 0.036 0.000 0.810 67 L CB 1.353 43.437 42.059 0.043 0.000 1.205 67 L HN 0.116 nan 8.230 nan 0.000 0.422 68 G N 3.340 112.152 108.800 0.020 0.000 2.562 68 G HA2 0.499 4.457 3.960 -0.003 0.000 0.275 68 G HA3 0.499 4.457 3.960 -0.003 0.000 0.275 68 G C -2.634 172.281 174.900 0.026 0.000 1.196 68 G CA -1.129 43.981 45.100 0.017 0.000 0.908 68 G HN 0.307 nan 8.290 nan 0.000 0.524 69 P HA 0.307 nan 4.420 nan 0.000 0.272 69 P C -0.568 176.759 177.300 0.045 0.000 1.240 69 P CA -0.376 62.737 63.100 0.023 0.000 0.791 69 P CB 1.058 32.761 31.700 0.004 0.000 0.978 70 V N 1.251 121.196 119.914 0.053 0.000 2.735 70 V HA 0.247 4.365 4.120 -0.003 0.000 0.310 70 V C 0.019 176.143 176.094 0.051 0.000 1.061 70 V CA -0.635 61.718 62.300 0.089 0.000 0.913 70 V CB 1.821 33.730 31.823 0.144 0.000 1.005 70 V HN 0.462 nan 8.190 nan 0.000 0.428 71 E N 3.346 123.585 120.200 0.064 0.000 2.167 71 E HA 0.382 4.730 4.350 -0.003 0.000 0.284 71 E C -0.849 175.684 176.600 -0.112 0.000 1.016 71 E CA -0.322 56.055 56.400 -0.039 0.000 0.817 71 E CB 1.177 30.918 29.700 0.069 0.000 1.080 71 E HN 0.570 nan 8.360 nan 0.000 0.397 72 Q N 2.726 122.343 119.800 -0.305 0.000 2.333 72 Q HA 0.288 4.626 4.340 -0.003 0.000 0.265 72 Q C -1.250 174.427 176.000 -0.540 0.000 0.989 72 Q CA -0.525 55.057 55.803 -0.369 0.000 0.842 72 Q CB 1.229 29.805 28.738 -0.271 0.000 1.262 72 Q HN 0.510 nan 8.270 nan 0.000 0.451 73 Y N 2.854 123.048 120.300 -0.178 0.000 2.402 73 Y HA 0.381 4.929 4.550 -0.003 0.000 0.332 73 Y C -0.350 175.448 175.900 -0.170 0.000 0.960 73 Y CA -0.606 57.446 58.100 -0.081 0.000 1.228 73 Y CB 0.763 39.260 38.460 0.062 0.000 1.120 73 Y HN 0.377 nan 8.280 nan 0.000 0.491 74 L N 2.441 123.612 121.223 -0.086 0.000 2.317 74 L HA 0.687 5.025 4.340 -0.003 0.000 0.281 74 L C 0.844 177.694 176.870 -0.033 0.000 1.024 74 L CA -0.954 53.806 54.840 -0.133 0.000 0.810 74 L CB 1.746 43.563 42.059 -0.405 0.000 1.240 74 L HN 0.903 nan 8.230 nan 0.000 0.427 75 G N 2.398 111.231 108.800 0.056 0.000 2.212 75 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.255 75 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.255 75 G C -0.248 174.741 174.900 0.148 0.000 1.062 75 G CA -0.276 44.846 45.100 0.037 0.000 0.815 75 G HN 0.354 nan 8.290 nan 0.000 0.497 76 V N 1.823 121.832 119.914 0.158 0.000 2.530 76 V HA 0.428 4.546 4.120 -0.003 0.000 0.282 76 V C -1.214 174.921 176.094 0.069 0.000 1.048 76 V CA -1.257 61.108 62.300 0.108 0.000 0.997 76 V CB 1.402 33.201 31.823 -0.041 0.000 0.987 76 V HN 0.317 nan 8.190 nan 0.000 0.477 77 P HA 0.209 nan 4.420 nan 0.000 0.287 77 P C -0.670 176.379 177.300 -0.419 0.000 1.281 77 P CA -0.129 62.767 63.100 -0.339 0.000 0.781 77 P CB 0.500 32.051 31.700 -0.248 0.000 0.903 78 Y N 2.035 122.006 120.300 -0.549 0.000 2.445 78 Y HA 0.723 5.272 4.550 -0.003 0.000 0.247 78 Y C 0.058 175.824 175.900 -0.223 0.000 1.129 78 Y CA -0.601 57.165 58.100 -0.556 0.000 1.251 78 Y CB 0.373 38.514 38.460 -0.533 0.000 1.176 78 Y HN 0.431 nan 8.280 nan 0.000 0.522 79 A N 0.015 122.524 122.820 -0.517 0.000 2.602 79 A HA 0.671 4.989 4.320 -0.003 0.000 0.290 79 A C -0.800 176.575 177.584 -0.348 0.000 1.114 79 A CA -0.801 51.032 52.037 -0.341 0.000 0.683 79 A CB 0.679 19.465 19.000 -0.356 0.000 1.281 79 A HN 0.119 nan 8.150 nan 0.000 0.416 80 S N 1.671 117.245 115.700 -0.211 0.000 2.576 80 S HA 0.467 4.936 4.470 -0.003 0.000 0.276 80 S C -2.444 172.029 174.600 -0.213 0.000 1.339 80 S CA -0.496 57.600 58.200 -0.174 0.000 1.039 80 S CB 0.163 63.308 63.200 -0.093 0.000 0.902 80 S HN 0.508 nan 8.310 nan 0.000 0.516 81 P HA 0.098 nan 4.420 nan 0.000 0.262 81 P C -2.363 174.839 177.300 -0.164 0.000 1.182 81 P CA -0.910 62.083 63.100 -0.179 0.000 0.761 81 P CB -0.214 31.417 31.700 -0.114 0.000 0.795 82 P HA 0.068 nan 4.420 nan 0.000 0.214 82 P C -0.664 176.509 177.300 -0.211 0.000 1.826 82 P CA -0.024 62.959 63.100 -0.194 0.000 0.977 82 P CB -0.297 31.276 31.700 -0.211 0.000 1.930 83 T N -3.297 111.159 114.554 -0.163 0.000 2.932 83 T HA 0.661 5.010 4.350 -0.003 0.000 0.289 83 T C 0.784 175.412 174.700 -0.120 0.000 1.039 83 T CA 0.042 62.056 62.100 -0.144 0.000 1.024 83 T CB 1.966 70.775 68.868 -0.097 0.000 1.090 83 T HN 0.327 nan 8.240 nan 0.000 0.496 84 G N 2.002 110.737 108.800 -0.108 0.000 2.565 84 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.295 84 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.295 84 G C 0.848 175.695 174.900 -0.088 0.000 1.165 84 G CA 0.421 45.474 45.100 -0.078 0.000 0.977 84 G HN 0.807 nan 8.290 nan 0.000 0.546 85 E N 1.137 121.301 120.200 -0.061 0.000 2.267 85 E HA -0.106 4.242 4.350 -0.003 0.000 0.197 85 E C 2.405 178.960 176.600 -0.075 0.000 0.998 85 E CA 1.180 57.551 56.400 -0.048 0.000 0.830 85 E CB -0.045 29.639 29.700 -0.027 0.000 0.751 85 E HN 0.582 nan 8.360 nan 0.000 0.491 86 R N 0.645 121.079 120.500 -0.111 0.000 2.362 86 R HA 0.135 4.473 4.340 -0.003 0.000 0.227 86 R C 0.968 177.123 176.300 -0.242 0.000 0.905 86 R CA -0.282 55.734 56.100 -0.140 0.000 1.067 86 R CB 0.404 30.635 30.300 -0.115 0.000 1.078 86 R HN -0.045 nan 8.270 nan 0.000 0.516 87 R N 0.941 121.254 120.500 -0.313 0.000 2.590 87 R HA -0.082 4.257 4.340 -0.003 0.000 0.274 87 R C -0.435 175.500 176.300 -0.609 0.000 1.061 87 R CA 0.265 56.016 56.100 -0.583 0.000 1.081 87 R CB 0.198 30.081 30.300 -0.695 0.000 0.984 87 R HN 0.046 nan 8.270 nan 0.000 0.448 88 F N 0.067 119.680 119.950 -0.562 0.000 3.100 88 F HA -0.287 4.239 4.527 -0.002 0.000 0.284 88 F C -0.202 175.062 175.800 -0.893 0.000 0.875 88 F CA 0.893 58.283 58.000 -1.017 0.000 1.039 88 F CB -1.720 37.025 39.000 -0.426 0.000 1.111 88 F HN 0.564 nan 8.300 nan 0.000 0.575 89 Q N -0.859 118.637 119.800 -0.507 0.000 2.433 89 Q HA 0.561 4.899 4.340 -0.003 0.000 0.279 89 Q C -2.311 173.669 176.000 -0.033 0.000 1.105 89 Q CA -2.014 53.701 55.803 -0.147 0.000 0.815 89 Q CB 1.736 30.429 28.738 -0.074 0.000 1.403 89 Q HN -0.163 nan 8.270 nan 0.000 0.435 90 P HA 0.088 nan 4.420 nan 0.000 0.268 90 P C -2.320 174.990 177.300 0.016 0.000 1.208 90 P CA -0.634 62.518 63.100 0.088 0.000 0.777 90 P CB -0.251 31.478 31.700 0.048 0.000 0.875 91 P HA 0.252 nan 4.420 nan 0.000 0.274 91 P C -0.574 176.728 177.300 0.002 0.000 1.237 91 P CA 0.140 63.230 63.100 -0.016 0.000 0.793 91 P CB 0.732 32.435 31.700 0.005 0.000 0.977 92 E N 1.320 121.511 120.200 -0.015 0.000 2.299 92 E HA 0.544 4.892 4.350 -0.003 0.000 0.265 92 E C -2.467 174.143 176.600 0.017 0.000 0.911 92 E CA -2.677 53.730 56.400 0.011 0.000 0.789 92 E CB 0.736 30.434 29.700 -0.004 0.000 1.246 92 E HN 0.247 nan 8.360 nan 0.000 0.427 93 P HA 0.164 nan 4.420 nan 0.000 0.270 93 P C -2.498 174.797 177.300 -0.009 0.000 1.223 93 P CA -0.916 62.233 63.100 0.082 0.000 0.785 93 P CB -0.004 31.806 31.700 0.184 0.000 0.923 94 P HA 0.116 nan 4.420 nan 0.000 0.276 94 P C -0.492 176.761 177.300 -0.080 0.000 1.261 94 P CA -0.150 62.835 63.100 -0.193 0.000 0.800 94 P CB 0.568 32.070 31.700 -0.331 0.000 1.066 95 S N -0.175 115.550 115.700 0.042 0.000 2.580 95 S HA 0.316 4.784 4.470 -0.003 0.000 0.274 95 S C 0.656 175.447 174.600 0.318 0.000 1.329 95 S CA -0.359 57.945 58.200 0.174 0.000 1.036 95 S CB 0.040 63.337 63.200 0.163 0.000 0.919 95 S HN 0.610 nan 8.310 nan 0.000 0.515 96 S N 1.602 117.486 115.700 0.307 0.000 2.707 96 S HA 0.800 5.268 4.470 -0.003 0.000 0.276 96 S C -0.748 174.013 174.600 0.268 0.000 1.179 96 S CA -0.860 57.448 58.200 0.181 0.000 0.992 96 S CB 0.501 63.725 63.200 0.041 0.000 1.030 96 S HN 0.850 nan 8.310 nan 0.000 0.554 97 W N -0.649 120.737 121.300 0.143 0.000 3.042 97 W HA 0.687 5.345 4.660 -0.003 0.000 0.342 97 W C -0.810 175.756 176.519 0.079 0.000 1.240 97 W CA -0.604 56.799 57.345 0.097 0.000 1.166 97 W CB 0.360 29.876 29.460 0.093 0.000 1.469 97 W HN 0.861 nan 8.180 nan 0.000 0.579 98 T N -0.413 114.322 114.554 0.302 0.000 2.952 98 T HA 0.774 5.122 4.350 -0.003 0.000 0.286 98 T C 0.621 175.508 174.700 0.312 0.000 1.024 98 T CA 0.146 62.370 62.100 0.207 0.000 1.029 98 T CB 0.920 69.858 68.868 0.116 0.000 1.094 98 T HN 2.272 nan 8.240 nan 0.000 0.515 99 G N 0.831 109.762 108.800 0.218 0.000 2.645 99 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.239 99 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.239 99 G C -0.594 174.484 174.900 0.297 0.000 1.331 99 G CA -0.195 45.025 45.100 0.200 0.000 0.890 99 G HN 1.068 nan 8.290 nan 0.000 0.572 100 I N 0.581 121.276 120.570 0.208 0.000 2.441 100 I HA 0.508 4.677 4.170 -0.003 0.000 0.295 100 I C 0.698 176.873 176.117 0.096 0.000 0.994 100 I CA -0.661 60.766 61.300 0.212 0.000 1.144 100 I CB 1.887 39.970 38.000 0.138 0.000 1.314 100 I HN 0.543 nan 8.210 nan 0.000 0.445 101 R N 4.815 125.355 120.500 0.066 0.000 2.265 101 R HA 0.315 4.653 4.340 -0.003 0.000 0.328 101 R C -0.784 175.492 176.300 -0.040 0.000 0.969 101 R CA -0.789 55.204 56.100 -0.180 0.000 0.832 101 R CB 0.766 30.676 30.300 -0.651 0.000 1.139 101 R HN 0.540 nan 8.270 nan 0.000 0.457 102 N N 2.374 121.037 118.700 -0.061 0.000 2.440 102 N HA -0.017 4.722 4.740 -0.003 0.000 0.265 102 N C -0.468 175.025 175.510 -0.029 0.000 1.239 102 N CA 0.564 53.596 53.050 -0.029 0.000 0.909 102 N CB 1.292 39.739 38.487 -0.067 0.000 1.066 102 N HN 0.529 nan 8.380 nan 0.000 0.474 103 T N -2.051 112.528 114.554 0.042 0.000 3.427 103 T HA 0.260 4.609 4.350 -0.003 0.000 0.306 103 T C 0.741 175.437 174.700 -0.007 0.000 1.733 103 T CA -0.745 61.381 62.100 0.044 0.000 1.599 103 T CB -0.333 68.641 68.868 0.176 0.000 0.964 103 T HN 0.419 nan 8.240 nan 0.000 0.701 104 T N -1.466 113.044 114.554 -0.073 0.000 3.043 104 T HA 0.292 4.640 4.350 -0.003 0.000 0.272 104 T C 0.223 174.812 174.700 -0.184 0.000 0.990 104 T CA -0.454 61.580 62.100 -0.112 0.000 0.897 104 T CB -0.030 68.801 68.868 -0.061 0.000 1.111 104 T HN 0.750 nan 8.240 nan 0.000 0.529 105 Q N 0.172 119.845 119.800 -0.211 0.000 2.482 105 Q HA 0.587 4.926 4.340 -0.003 0.000 0.286 105 Q C -1.545 174.300 176.000 -0.258 0.000 1.007 105 Q CA -1.134 54.496 55.803 -0.289 0.000 0.801 105 Q CB 0.674 29.309 28.738 -0.170 0.000 1.455 105 Q HN 0.050 nan 8.270 nan 0.000 0.398 106 F N 1.478 121.385 119.950 -0.073 0.000 2.607 106 F HA 0.323 4.849 4.527 -0.003 0.000 0.374 106 F C 1.102 176.800 175.800 -0.169 0.000 1.104 106 F CA 0.582 58.528 58.000 -0.090 0.000 1.296 106 F CB 0.315 39.288 39.000 -0.045 0.000 1.085 106 F HN 0.752 nan 8.300 nan 0.000 0.584 107 A N 2.634 125.414 122.820 -0.066 0.000 2.310 107 A HA 0.634 4.952 4.320 -0.003 0.000 0.260 107 A C 0.253 177.730 177.584 -0.179 0.000 1.112 107 A CA -0.272 51.556 52.037 -0.348 0.000 0.804 107 A CB -0.281 18.087 19.000 -1.053 0.000 1.081 107 A HN 1.019 nan 8.150 nan 0.000 0.499 108 A N -0.462 122.235 122.820 -0.205 0.000 2.520 108 A HA 0.452 4.770 4.320 -0.003 0.000 0.235 108 A C 0.384 177.932 177.584 -0.061 0.000 1.065 108 A CA -0.023 51.956 52.037 -0.096 0.000 0.764 108 A CB -0.232 18.726 19.000 -0.071 0.000 1.002 108 A HN 1.031 nan 8.150 nan 0.000 0.502 109 V N 1.362 121.249 119.914 -0.044 0.000 2.997 109 V HA 0.197 4.315 4.120 -0.003 0.000 0.311 109 V C 0.609 176.673 176.094 -0.049 0.000 1.066 109 V CA -0.632 61.641 62.300 -0.044 0.000 1.039 109 V CB 1.464 33.254 31.823 -0.055 0.000 1.081 109 V HN 1.078 nan 8.190 nan 0.000 0.467 110 c N 3.809 122.374 118.600 -0.059 0.000 2.605 110 c HA 0.306 4.874 4.570 -0.003 0.000 0.404 110 c C -2.194 171.841 174.090 -0.092 0.000 1.284 110 c CA -0.889 55.385 56.329 -0.092 0.000 2.199 110 c CB -0.074 42.384 42.510 -0.087 0.000 2.647 110 c HN 0.643 nan 8.230 nan 0.000 0.604 111 P HA 0.151 nan 4.420 nan 0.000 0.267 111 P C -0.759 176.545 177.300 0.006 0.000 1.205 111 P CA 0.575 63.610 63.100 -0.109 0.000 0.765 111 P CB 0.211 31.704 31.700 -0.345 0.000 0.828 112 Q N 1.638 121.486 119.800 0.081 0.000 2.522 112 Q HA 0.463 4.801 4.340 -0.003 0.000 0.285 112 Q C -1.694 174.415 176.000 0.182 0.000 0.982 112 Q CA -0.927 54.946 55.803 0.116 0.000 0.805 112 Q CB 1.658 30.447 28.738 0.084 0.000 1.457 112 Q HN 0.378 nan 8.270 nan 0.000 0.394 113 H N 1.322 120.436 119.070 0.073 0.000 2.887 113 H HA 0.415 4.969 4.556 -0.003 0.000 0.300 113 H C -1.607 173.764 175.328 0.073 0.000 1.038 113 H CA -0.503 55.587 56.048 0.069 0.000 1.352 113 H CB 0.831 30.632 29.762 0.065 0.000 1.473 113 H HN 0.480 nan 8.280 nan 0.000 0.503 114 L N 5.100 126.227 121.223 -0.160 0.000 2.312 114 L HA 0.156 4.494 4.340 -0.003 0.000 0.287 114 L C 0.941 177.694 176.870 -0.195 0.000 1.091 114 L CA 0.369 55.162 54.840 -0.079 0.000 0.846 114 L CB 0.712 42.765 42.059 -0.010 0.000 1.219 114 L HN 0.768 nan 8.230 nan 0.000 0.439 115 D N 1.442 121.783 120.400 -0.098 0.000 2.615 115 D HA -0.024 4.614 4.640 -0.003 0.000 0.259 115 D C 1.429 177.724 176.300 -0.008 0.000 0.999 115 D CA 1.131 55.088 54.000 -0.073 0.000 0.938 115 D CB 0.717 41.568 40.800 0.085 0.000 1.121 115 D HN 0.576 nan 8.370 nan 0.000 0.487 116 E N -1.041 119.175 120.200 0.027 0.000 4.151 116 E HA -0.232 4.116 4.350 -0.003 0.000 0.157 116 E C 1.146 177.757 176.600 0.019 0.000 0.800 116 E CA 1.231 57.647 56.400 0.026 0.000 2.740 116 E CB -1.582 28.119 29.700 0.002 0.000 1.477 116 E HN 0.191 nan 8.360 nan 0.000 0.665 117 R N 0.499 121.014 120.500 0.025 0.000 2.235 117 R HA 0.113 4.451 4.340 -0.003 0.000 0.213 117 R C 1.732 178.058 176.300 0.043 0.000 1.059 117 R CA 1.503 57.619 56.100 0.026 0.000 0.997 117 R CB -0.011 30.309 30.300 0.034 0.000 0.884 117 R HN 0.417 nan 8.270 nan 0.000 0.462 118 S N -0.885 114.854 115.700 0.065 0.000 2.666 118 S HA 0.215 4.683 4.470 -0.003 0.000 0.239 118 S C 0.398 175.045 174.600 0.078 0.000 1.031 118 S CA -0.583 57.664 58.200 0.078 0.000 1.015 118 S CB 0.292 63.557 63.200 0.108 0.000 0.981 118 S HN 0.003 nan 8.310 nan 0.000 0.547 119 L N 2.460 123.729 121.223 0.076 0.000 2.455 119 L HA 0.268 4.606 4.340 -0.003 0.000 0.272 119 L C 0.123 177.038 176.870 0.076 0.000 1.174 119 L CA -0.286 54.597 54.840 0.073 0.000 0.869 119 L CB 0.544 42.665 42.059 0.103 0.000 1.130 119 L HN 0.292 nan 8.230 nan 0.000 0.474 120 L N 4.423 125.663 121.223 0.028 0.000 2.400 120 L HA -0.032 4.307 4.340 -0.003 0.000 0.262 120 L C 1.428 178.310 176.870 0.020 0.000 1.309 120 L CA -0.143 54.712 54.840 0.024 0.000 1.186 120 L CB -0.651 41.385 42.059 -0.040 0.000 1.375 120 L HN 0.633 nan 8.230 nan 0.000 0.433 121 H N 1.170 120.243 119.070 0.004 0.000 2.352 121 H HA -0.204 4.350 4.556 -0.003 0.000 0.299 121 H C 1.509 176.861 175.328 0.040 0.000 1.097 121 H CA 2.095 58.156 56.048 0.020 0.000 1.311 121 H CB 0.323 30.117 29.762 0.053 0.000 1.377 121 H HN 0.516 nan 8.280 nan 0.000 0.504 122 D N -0.147 120.311 120.400 0.096 0.000 2.312 122 D HA -0.093 4.546 4.640 -0.003 0.000 0.211 122 D C 1.871 178.154 176.300 -0.028 0.000 0.964 122 D CA 1.284 55.385 54.000 0.168 0.000 0.877 122 D CB -0.100 41.022 40.800 0.537 0.000 0.924 122 D HN 0.693 nan 8.370 nan 0.000 0.515 123 M N -1.260 118.114 119.600 -0.376 0.000 2.333 123 M HA 0.227 4.706 4.480 -0.003 0.000 0.257 123 M C -0.045 176.007 176.300 -0.413 0.000 1.078 123 M CA 0.015 54.828 55.300 -0.811 0.000 1.005 123 M CB 0.636 32.300 32.600 -1.560 0.000 1.444 123 M HN -0.278 nan 8.290 nan 0.000 0.496 124 L N 3.860 124.917 121.223 -0.277 0.000 2.334 124 L HA 0.503 4.841 4.340 -0.003 0.000 0.277 124 L C -2.016 174.766 176.870 -0.147 0.000 1.075 124 L CA -2.110 52.561 54.840 -0.282 0.000 0.804 124 L CB 0.831 42.677 42.059 -0.356 0.000 1.174 124 L HN -0.002 nan 8.230 nan 0.000 0.438 125 P HA -0.013 nan 4.420 nan 0.000 0.268 125 P C 0.685 177.750 177.300 -0.393 0.000 1.208 125 P CA -0.178 62.698 63.100 -0.373 0.000 0.777 125 P CB 1.002 32.237 31.700 -0.775 0.000 0.875 126 I N 1.402 121.840 120.570 -0.219 0.000 2.226 126 I HA -0.176 3.993 4.170 -0.003 0.000 0.245 126 I C 2.284 178.333 176.117 -0.115 0.000 1.100 126 I CA 1.286 62.516 61.300 -0.116 0.000 1.374 126 I CB -1.243 36.748 38.000 -0.015 0.000 1.057 126 I HN 0.571 nan 8.210 nan 0.000 0.413 127 W N -0.535 120.769 121.300 0.006 0.000 2.421 127 W HA -0.166 4.492 4.660 -0.003 0.000 0.270 127 W C 2.132 178.571 176.519 -0.132 0.000 1.233 127 W CA 0.245 57.531 57.345 -0.100 0.000 1.226 127 W CB -1.434 27.909 29.460 -0.195 0.000 1.121 127 W HN 0.135 nan 8.180 nan 0.000 0.579 128 F N 3.596 123.025 119.950 -0.869 0.000 2.094 128 F HA -0.181 4.345 4.527 -0.002 0.000 0.291 128 F C 2.909 178.534 175.800 -0.292 0.000 1.109 128 F CA 3.487 61.080 58.000 -0.678 0.000 1.221 128 F CB -0.581 37.861 39.000 -0.931 0.000 1.014 128 F HN -0.170 nan 8.300 nan 0.000 0.473 129 T N -1.247 113.327 114.554 0.034 0.000 2.915 129 T HA -0.047 4.301 4.350 -0.003 0.000 0.269 129 T C 1.908 176.612 174.700 0.007 0.000 1.071 129 T CA 0.822 62.969 62.100 0.079 0.000 1.132 129 T CB -0.846 68.093 68.868 0.119 0.000 0.878 129 T HN 0.266 nan 8.240 nan 0.000 0.479 130 A N 1.793 124.595 122.820 -0.030 0.000 2.119 130 A HA 0.155 4.473 4.320 -0.003 0.000 0.216 130 A C 1.573 179.121 177.584 -0.060 0.000 1.152 130 A CA 0.356 52.379 52.037 -0.025 0.000 0.708 130 A CB -0.113 18.881 19.000 -0.011 0.000 0.805 130 A HN 0.453 nan 8.150 nan 0.000 0.460 131 N N -0.179 118.451 118.700 -0.116 0.000 2.541 131 N HA 0.171 4.909 4.740 -0.003 0.000 0.297 131 N C 0.459 175.846 175.510 -0.205 0.000 1.503 131 N CA -0.181 52.786 53.050 -0.138 0.000 0.919 131 N CB 0.917 39.324 38.487 -0.133 0.000 1.305 131 N HN 0.258 nan 8.380 nan 0.000 0.501 132 L N 0.665 121.778 121.223 -0.183 0.000 2.131 132 L HA -0.084 4.255 4.340 -0.003 0.000 0.210 132 L C 1.436 178.216 176.870 -0.150 0.000 1.092 132 L CA 1.775 56.493 54.840 -0.204 0.000 0.759 132 L CB 0.043 42.037 42.059 -0.109 0.000 0.903 132 L HN 0.084 nan 8.230 nan 0.000 0.435 133 D N -1.448 118.889 120.400 -0.105 0.000 2.097 133 D HA -0.146 4.493 4.640 -0.003 0.000 0.197 133 D C 2.045 178.298 176.300 -0.078 0.000 0.984 133 D CA 1.806 55.757 54.000 -0.081 0.000 0.826 133 D CB -0.218 40.545 40.800 -0.063 0.000 0.973 133 D HN 0.303 nan 8.370 nan 0.000 0.460 134 T N 1.037 115.545 114.554 -0.076 0.000 2.821 134 T HA -0.049 4.299 4.350 -0.003 0.000 0.267 134 T C 2.205 176.913 174.700 0.014 0.000 1.046 134 T CA 0.448 62.524 62.100 -0.039 0.000 1.139 134 T CB -0.177 68.676 68.868 -0.025 0.000 0.871 134 T HN 0.049 nan 8.240 nan 0.000 0.454 135 L N 0.356 121.541 121.223 -0.064 0.000 2.093 135 L HA 0.039 4.377 4.340 -0.003 0.000 0.208 135 L C 2.570 179.439 176.870 -0.002 0.000 1.085 135 L CA 1.088 55.897 54.840 -0.052 0.000 0.755 135 L CB -0.441 41.349 42.059 -0.448 0.000 0.904 135 L HN 0.271 nan 8.230 nan 0.000 0.435 136 M N -1.115 118.446 119.600 -0.066 0.000 2.337 136 M HA -0.232 4.246 4.480 -0.003 0.000 0.261 136 M C 2.078 178.354 176.300 -0.040 0.000 1.067 136 M CA 1.617 56.889 55.300 -0.047 0.000 1.074 136 M CB -0.626 31.935 32.600 -0.064 0.000 1.395 136 M HN 0.274 nan 8.290 nan 0.000 0.431 137 T N -0.643 113.872 114.554 -0.064 0.000 2.788 137 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 137 T C 1.268 175.845 174.700 -0.203 0.000 1.044 137 T CA 1.363 63.369 62.100 -0.157 0.000 1.139 137 T CB -0.350 68.356 68.868 -0.269 0.000 0.867 137 T HN 0.420 nan 8.240 nan 0.000 0.454 138 Y N 0.793 121.035 120.300 -0.097 0.000 2.516 138 Y HA 0.090 4.638 4.550 -0.003 0.000 0.291 138 Y C 2.110 177.945 175.900 -0.108 0.000 1.131 138 Y CA 0.134 58.165 58.100 -0.116 0.000 1.281 138 Y CB 0.176 38.551 38.460 -0.141 0.000 1.013 138 Y HN 0.168 nan 8.280 nan 0.000 0.554 139 V N -4.161 115.782 119.914 0.050 0.000 3.253 139 V HA 0.149 4.267 4.120 -0.003 0.000 0.320 139 V C 1.219 177.316 176.094 0.004 0.000 1.442 139 V CA -0.105 62.207 62.300 0.020 0.000 1.097 139 V CB 0.104 31.949 31.823 0.037 0.000 1.008 139 V HN 0.173 nan 8.190 nan 0.000 0.463 140 Q N 1.209 121.000 119.800 -0.016 0.000 2.096 140 Q HA -0.149 4.189 4.340 -0.003 0.000 0.204 140 Q C 0.715 176.712 176.000 -0.005 0.000 0.982 140 Q CA 1.983 57.776 55.803 -0.017 0.000 0.850 140 Q CB 0.020 28.735 28.738 -0.039 0.000 0.901 140 Q HN 0.720 nan 8.270 nan 0.000 0.422 141 D N 0.819 121.212 120.400 -0.013 0.000 2.485 141 D HA 0.103 4.741 4.640 -0.003 0.000 0.221 141 D C -0.993 175.303 176.300 -0.006 0.000 1.112 141 D CA -0.010 53.984 54.000 -0.011 0.000 0.911 141 D CB 0.274 41.060 40.800 -0.023 0.000 1.019 141 D HN 0.033 nan 8.370 nan 0.000 0.516 142 Q N 2.314 122.125 119.800 0.018 0.000 2.301 142 Q HA 0.580 4.918 4.340 -0.003 0.000 0.267 142 Q C -0.520 175.495 176.000 0.025 0.000 1.035 142 Q CA -1.107 54.706 55.803 0.017 0.000 0.856 142 Q CB 2.371 31.143 28.738 0.056 0.000 1.337 142 Q HN 0.305 nan 8.270 nan 0.000 0.450 143 N N 0.420 119.090 118.700 -0.049 0.000 2.710 143 N HA -0.024 4.715 4.740 -0.003 0.000 0.257 143 N C -0.442 174.929 175.510 -0.231 0.000 1.140 143 N CA -0.121 52.885 53.050 -0.074 0.000 0.953 143 N CB 1.908 40.383 38.487 -0.021 0.000 1.664 143 N HN 0.794 nan 8.380 nan 0.000 0.497 144 E N 0.646 120.631 120.200 -0.357 0.000 2.204 144 E HA -0.166 4.183 4.350 -0.003 0.000 0.195 144 E C -0.260 176.219 176.600 -0.201 0.000 0.990 144 E CA 0.833 56.999 56.400 -0.389 0.000 0.821 144 E CB 0.152 29.637 29.700 -0.358 0.000 0.750 144 E HN 0.401 nan 8.360 nan 0.000 0.477 145 D N -0.043 120.293 120.400 -0.107 0.000 2.416 145 D HA -0.030 4.609 4.640 -0.003 0.000 0.240 145 D C -0.216 176.135 176.300 0.086 0.000 1.250 145 D CA -0.125 53.854 54.000 -0.035 0.000 0.967 145 D CB 0.107 40.914 40.800 0.012 0.000 1.059 145 D HN 0.226 nan 8.370 nan 0.000 0.512 146 c N 2.735 121.352 118.600 0.029 0.000 3.722 146 c HA 0.360 4.928 4.570 -0.003 0.000 0.279 146 c C 0.584 174.718 174.090 0.074 0.000 1.819 146 c CA -0.710 55.711 56.329 0.153 0.000 1.744 146 c CB -1.325 41.196 42.510 0.019 0.000 3.247 146 c HN 0.438 nan 8.230 nan 0.000 0.549 147 L N 2.471 123.505 121.223 -0.314 0.000 2.395 147 L HA 0.402 4.740 4.340 -0.003 0.000 0.268 147 L C -0.893 175.406 176.870 -0.952 0.000 1.223 147 L CA 0.484 54.947 54.840 -0.628 0.000 1.093 147 L CB -0.684 40.854 42.059 -0.869 0.000 1.349 147 L HN 0.395 nan 8.230 nan 0.000 0.427 148 Y N 2.049 122.279 120.300 -0.117 0.000 2.545 148 Y HA 0.646 5.195 4.550 -0.003 0.000 0.348 148 Y C -0.063 175.972 175.900 0.225 0.000 1.002 148 Y CA -1.257 56.853 58.100 0.017 0.000 1.039 148 Y CB 2.048 40.499 38.460 -0.015 0.000 1.271 148 Y HN 0.216 nan 8.280 nan 0.000 0.467 149 L N -0.153 121.244 121.223 0.291 0.000 2.283 149 L HA 0.769 5.107 4.340 -0.003 0.000 0.259 149 L C -1.292 175.640 176.870 0.103 0.000 1.027 149 L CA -1.212 53.723 54.840 0.158 0.000 0.828 149 L CB 1.720 43.772 42.059 -0.010 0.000 1.380 149 L HN 0.483 nan 8.230 nan 0.000 0.425 150 N N 1.069 119.837 118.700 0.113 0.000 2.296 150 N HA 0.646 5.384 4.740 -0.003 0.000 0.294 150 N C -1.396 174.104 175.510 -0.016 0.000 1.033 150 N CA -0.160 52.923 53.050 0.054 0.000 0.839 150 N CB 2.689 41.286 38.487 0.182 0.000 1.395 150 N HN 0.625 nan 8.380 nan 0.000 0.479 151 I N 1.987 122.461 120.570 -0.161 0.000 2.406 151 I HA 0.329 4.497 4.170 -0.003 0.000 0.290 151 I C -1.062 174.946 176.117 -0.181 0.000 0.999 151 I CA -0.737 60.507 61.300 -0.093 0.000 1.124 151 I CB 0.957 38.835 38.000 -0.202 0.000 1.289 151 I HN 0.339 nan 8.210 nan 0.000 0.441 152 Y N 5.369 125.760 120.300 0.151 0.000 2.345 152 Y HA 0.536 5.085 4.550 -0.003 0.000 0.331 152 Y C -0.273 175.726 175.900 0.164 0.000 0.959 152 Y CA -0.925 57.265 58.100 0.150 0.000 1.204 152 Y CB 1.694 40.233 38.460 0.131 0.000 1.135 152 Y HN 0.174 nan 8.280 nan 0.000 0.477 153 V N 5.994 126.084 119.914 0.293 0.000 2.409 153 V HA 0.432 4.550 4.120 -0.003 0.000 0.291 153 V C -2.369 173.851 176.094 0.209 0.000 1.020 153 V CA -2.393 60.067 62.300 0.266 0.000 0.848 153 V CB 1.739 33.773 31.823 0.351 0.000 0.990 153 V HN 0.513 nan 8.190 nan 0.000 0.430 154 P HA 0.219 nan 4.420 nan 0.000 0.280 154 P C -0.039 177.327 177.300 0.109 0.000 1.244 154 P CA -0.031 63.145 63.100 0.126 0.000 0.784 154 P CB 0.720 32.482 31.700 0.103 0.000 0.913 155 T N 0.826 115.431 114.554 0.086 0.000 2.884 155 T HA 0.453 4.801 4.350 -0.003 0.000 0.298 155 T C -0.109 174.620 174.700 0.049 0.000 0.998 155 T CA -0.255 61.885 62.100 0.067 0.000 1.124 155 T CB 0.828 69.725 68.868 0.049 0.000 0.931 155 T HN 0.467 nan 8.240 nan 0.000 0.531 166 K N 3.599 124.040 120.400 0.069 0.000 2.098 166 K HA 0.491 4.809 4.320 -0.003 0.000 0.261 166 K C -2.371 174.274 176.600 0.075 0.000 0.987 166 K CA -2.117 54.213 56.287 0.071 0.000 0.916 166 K CB 0.748 33.300 32.500 0.087 0.000 1.039 166 K HN 0.238 nan 8.250 nan 0.000 0.455 167 P HA 0.067 nan 4.420 nan 0.000 0.272 167 P C -0.987 176.367 177.300 0.089 0.000 1.230 167 P CA -0.415 62.722 63.100 0.062 0.000 0.788 167 P CB 0.623 32.344 31.700 0.035 0.000 0.949 168 V N 3.200 123.175 119.914 0.100 0.000 2.483 168 V HA 0.387 4.505 4.120 -0.003 0.000 0.297 168 V C -0.006 176.176 176.094 0.147 0.000 1.027 168 V CA -0.323 62.059 62.300 0.137 0.000 0.855 168 V CB 1.368 33.282 31.823 0.151 0.000 0.995 168 V HN 0.468 nan 8.190 nan 0.000 0.424 169 M N 4.973 124.682 119.600 0.181 0.000 2.101 169 M HA 0.523 5.001 4.480 -0.003 0.000 0.340 169 M C -1.007 175.569 176.300 0.461 0.000 1.057 169 M CA -0.631 54.801 55.300 0.221 0.000 0.984 169 M CB 1.858 34.479 32.600 0.035 0.000 1.560 169 M HN 0.369 nan 8.290 nan 0.000 0.435 170 V N 4.074 124.270 119.914 0.470 0.000 2.347 170 V HA 0.261 4.379 4.120 -0.003 0.000 0.280 170 V C -0.909 175.427 176.094 0.404 0.000 1.021 170 V CA -0.700 61.839 62.300 0.397 0.000 0.847 170 V CB 0.798 32.745 31.823 0.208 0.000 0.990 170 V HN 0.604 nan 8.190 nan 0.000 0.444 171 Y N 5.744 126.111 120.300 0.112 0.000 2.313 171 Y HA 0.579 5.128 4.550 -0.003 0.000 0.332 171 Y C 0.083 175.922 175.900 -0.101 0.000 1.071 171 Y CA -0.909 57.004 58.100 -0.311 0.000 1.169 171 Y CB 1.132 39.375 38.460 -0.361 0.000 1.192 171 Y HN 0.529 nan 8.280 nan 0.000 0.487 172 I N 7.735 127.929 120.570 -0.627 0.000 2.330 172 I HA 0.159 4.327 4.170 -0.003 0.000 0.286 172 I C -0.301 175.460 176.117 -0.594 0.000 1.025 172 I CA -0.795 60.256 61.300 -0.414 0.000 1.197 172 I CB 0.373 38.160 38.000 -0.354 0.000 1.358 172 I HN 0.737 nan 8.210 nan 0.000 0.467 173 H N 4.659 123.608 119.070 -0.201 0.000 2.660 173 H HA 0.764 5.319 4.556 -0.003 0.000 0.374 173 H C 0.134 175.480 175.328 0.030 0.000 1.291 173 H CA -0.404 55.600 56.048 -0.075 0.000 1.437 173 H CB 1.034 30.864 29.762 0.113 0.000 1.509 173 H HN 0.718 nan 8.280 nan 0.000 0.614 174 G N -0.726 108.109 108.800 0.058 0.000 2.158 174 G HA2 0.347 4.305 3.960 -0.003 0.000 0.238 174 G HA3 0.347 4.305 3.960 -0.003 0.000 0.238 174 G C 0.286 175.085 174.900 -0.169 0.000 1.723 174 G CA -0.263 44.816 45.100 -0.035 0.000 0.911 174 G HN 0.983 nan 8.290 nan 0.000 0.741 175 G N 0.193 108.832 108.800 -0.269 0.000 2.486 175 G HA2 0.370 4.328 3.960 -0.003 0.000 0.210 175 G HA3 0.370 4.328 3.960 -0.003 0.000 0.210 175 G C 1.399 176.018 174.900 -0.469 0.000 1.168 175 G CA 1.705 46.571 45.100 -0.391 0.000 0.820 175 G HN 1.954 nan 8.290 nan 0.000 0.544 176 S N -2.450 112.983 115.700 -0.445 0.000 2.960 176 S HA 0.272 4.740 4.470 -0.003 0.000 0.256 176 S C 0.747 175.179 174.600 -0.281 0.000 1.017 176 S CA 0.234 58.176 58.200 -0.430 0.000 1.144 176 S CB 0.165 63.197 63.200 -0.281 0.000 1.109 176 S HN 0.486 nan 8.310 nan 0.000 0.638 177 Y N -0.007 120.223 120.300 -0.117 0.000 4.543 177 Y HA -0.279 4.269 4.550 -0.003 0.000 0.303 177 Y C 1.534 177.484 175.900 0.084 0.000 1.054 177 Y CA 1.233 59.306 58.100 -0.044 0.000 1.902 177 Y CB -1.949 36.329 38.460 -0.304 0.000 1.052 177 Y HN 0.379 nan 8.280 nan 0.000 0.448 178 M N 0.273 119.957 119.600 0.141 0.000 2.510 178 M HA 0.161 4.639 4.480 -0.003 0.000 0.256 178 M C 0.605 176.955 176.300 0.084 0.000 1.132 178 M CA 1.119 56.502 55.300 0.137 0.000 1.105 178 M CB -0.243 32.418 32.600 0.102 0.000 1.375 178 M HN 0.373 nan 8.290 nan 0.000 0.477 179 E N -0.130 120.083 120.200 0.022 0.000 2.446 179 E HA 0.732 5.080 4.350 -0.003 0.000 0.276 179 E C -0.019 176.600 176.600 0.030 0.000 0.969 179 E CA -0.707 55.700 56.400 0.012 0.000 0.800 179 E CB 0.832 30.509 29.700 -0.038 0.000 1.341 179 E HN 0.147 nan 8.360 nan 0.000 0.460 180 G N -0.634 108.204 108.800 0.063 0.000 2.498 180 G HA2 0.389 4.347 3.960 -0.003 0.000 0.651 180 G HA3 0.389 4.347 3.960 -0.003 0.000 0.651 180 G C -0.870 173.875 174.900 -0.259 0.000 1.284 180 G CA -0.148 44.960 45.100 0.014 0.000 0.950 180 G HN 1.359 nan 8.290 nan 0.000 0.511 181 T N -1.749 112.417 114.554 -0.647 0.000 3.047 181 T HA 0.629 4.977 4.350 -0.003 0.000 0.340 181 T C 1.415 175.628 174.700 -0.813 0.000 1.421 181 T CA 0.827 62.464 62.100 -0.773 0.000 1.090 181 T CB 0.950 69.608 68.868 -0.349 0.000 1.292 181 T HN 2.190 nan 8.240 nan 0.000 0.480 182 G N 2.691 111.153 108.800 -0.564 0.000 2.479 182 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.220 182 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.220 182 G C 1.146 175.938 174.900 -0.179 0.000 1.115 182 G CA 0.717 45.741 45.100 -0.126 0.000 0.757 182 G HN 0.759 nan 8.290 nan 0.000 0.560 183 N N 0.851 119.344 118.700 -0.345 0.000 2.453 183 N HA -0.077 4.661 4.740 -0.003 0.000 0.183 183 N C 2.232 177.438 175.510 -0.505 0.000 1.041 183 N CA 1.217 53.878 53.050 -0.647 0.000 0.900 183 N CB -0.310 37.421 38.487 -1.259 0.000 0.961 183 N HN 0.652 nan 8.380 nan 0.000 0.443 184 M N -1.731 117.607 119.600 -0.436 0.000 2.541 184 M HA 0.174 4.652 4.480 -0.003 0.000 0.252 184 M C -0.348 175.693 176.300 -0.433 0.000 1.125 184 M CA 0.609 55.573 55.300 -0.560 0.000 1.091 184 M CB 0.302 32.410 32.600 -0.821 0.000 1.420 184 M HN -0.231 nan 8.290 nan 0.000 0.486 185 I N 2.530 122.856 120.570 -0.406 0.000 2.304 185 I HA 0.267 4.436 4.170 -0.003 0.000 0.291 185 I C -0.515 175.327 176.117 -0.457 0.000 1.018 185 I CA -0.853 60.090 61.300 -0.596 0.000 1.260 185 I CB 0.670 38.074 38.000 -0.993 0.000 1.390 185 I HN 0.068 nan 8.210 nan 0.000 0.475 186 D N 4.990 125.150 120.400 -0.399 0.000 2.316 186 D HA 0.231 4.869 4.640 -0.003 0.000 0.245 186 D C 1.150 177.094 176.300 -0.594 0.000 1.171 186 D CA -0.159 53.628 54.000 -0.354 0.000 0.856 186 D CB 1.651 42.364 40.800 -0.147 0.000 1.090 186 D HN 0.730 nan 8.370 nan 0.000 0.476 187 G N 2.452 110.565 108.800 -1.145 0.000 2.920 187 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.208 187 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.208 187 G C 1.404 176.008 174.900 -0.494 0.000 1.159 187 G CA 0.054 44.692 45.100 -0.769 0.000 0.784 187 G HN 0.478 nan 8.290 nan 0.000 0.535 188 S N 0.846 116.257 115.700 -0.482 0.000 2.359 188 S HA -0.098 4.370 4.470 -0.003 0.000 0.224 188 S C 2.248 176.841 174.600 -0.011 0.000 1.035 188 S CA 0.811 58.971 58.200 -0.067 0.000 1.018 188 S CB -0.175 63.047 63.200 0.037 0.000 0.876 188 S HN 0.391 nan 8.310 nan 0.000 0.448 189 I N 1.058 121.601 120.570 -0.045 0.000 2.179 189 I HA -0.154 4.015 4.170 -0.003 0.000 0.242 189 I C 2.406 178.538 176.117 0.025 0.000 1.088 189 I CA 1.019 62.309 61.300 -0.017 0.000 1.357 189 I CB -0.622 37.333 38.000 -0.076 0.000 1.051 189 I HN 0.258 nan 8.210 nan 0.000 0.409 190 L N 1.599 122.832 121.223 0.017 0.000 2.046 190 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 190 L C 2.619 179.549 176.870 0.100 0.000 1.077 190 L CA 2.091 56.954 54.840 0.038 0.000 0.747 190 L CB -0.810 41.265 42.059 0.027 0.000 0.896 190 L HN 0.166 nan 8.230 nan 0.000 0.432 191 A N -1.513 121.368 122.820 0.103 0.000 1.877 191 A HA -0.242 4.077 4.320 -0.003 0.000 0.216 191 A C 2.541 180.194 177.584 0.116 0.000 1.186 191 A CA 2.130 54.246 52.037 0.131 0.000 0.620 191 A CB -1.216 17.889 19.000 0.175 0.000 0.822 191 A HN 0.540 nan 8.150 nan 0.000 0.443 192 S N -2.306 113.459 115.700 0.108 0.000 2.371 192 S HA -0.155 4.313 4.470 -0.003 0.000 0.224 192 S C 1.919 176.571 174.600 0.086 0.000 1.029 192 S CA 1.435 59.689 58.200 0.089 0.000 0.978 192 S CB -0.525 62.722 63.200 0.078 0.000 0.833 192 S HN 0.624 nan 8.310 nan 0.000 0.466 193 Y N 1.529 121.823 120.300 -0.009 0.000 2.200 193 Y HA 0.088 4.636 4.550 -0.003 0.000 0.290 193 Y C 2.227 178.119 175.900 -0.013 0.000 1.137 193 Y CA 1.689 59.775 58.100 -0.023 0.000 1.163 193 Y CB -0.673 37.757 38.460 -0.049 0.000 0.988 193 Y HN 0.342 nan 8.280 nan 0.000 0.518 194 G N -0.878 108.002 108.800 0.133 0.000 2.880 194 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.209 194 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.209 194 G C 0.209 175.117 174.900 0.013 0.000 1.157 194 G CA 0.409 45.550 45.100 0.068 0.000 0.779 194 G HN 0.425 nan 8.290 nan 0.000 0.539 195 N N -0.738 117.972 118.700 0.018 0.000 2.714 195 N HA -0.176 4.562 4.740 -0.003 0.000 0.253 195 N C -0.214 175.328 175.510 0.055 0.000 1.024 195 N CA 0.966 54.034 53.050 0.029 0.000 0.726 195 N CB -1.378 37.108 38.487 -0.002 0.000 0.908 195 N HN 0.743 nan 8.380 nan 0.000 0.542 196 V N -1.952 118.011 119.914 0.082 0.000 3.078 196 V HA 0.678 4.796 4.120 -0.003 0.000 0.311 196 V C 0.640 176.816 176.094 0.135 0.000 1.138 196 V CA -1.217 61.141 62.300 0.096 0.000 1.007 196 V CB 2.095 33.968 31.823 0.084 0.000 1.045 196 V HN 0.090 nan 8.190 nan 0.000 0.432 197 I N 2.536 123.196 120.570 0.151 0.000 2.416 197 I HA 0.426 4.594 4.170 -0.003 0.000 0.288 197 I C -0.382 175.867 176.117 0.221 0.000 1.051 197 I CA -0.417 60.997 61.300 0.190 0.000 1.375 197 I CB 1.559 39.665 38.000 0.177 0.000 1.407 197 I HN 0.461 nan 8.210 nan 0.000 0.516 198 V N 7.891 127.976 119.914 0.286 0.000 2.459 198 V HA 0.463 4.581 4.120 -0.003 0.000 0.295 198 V C 0.039 176.381 176.094 0.414 0.000 1.029 198 V CA -0.506 62.003 62.300 0.350 0.000 0.874 198 V CB 1.753 33.774 31.823 0.329 0.000 0.985 198 V HN 0.465 nan 8.190 nan 0.000 0.438 199 I N 4.242 125.037 120.570 0.374 0.000 2.433 199 I HA 0.542 4.711 4.170 -0.003 0.000 0.292 199 I C 0.289 176.608 176.117 0.337 0.000 1.001 199 I CA -0.294 61.195 61.300 0.316 0.000 1.119 199 I CB 2.405 40.528 38.000 0.205 0.000 1.289 199 I HN 0.740 nan 8.210 nan 0.000 0.438 200 T N 4.571 119.322 114.554 0.330 0.000 2.918 200 T HA 0.841 5.189 4.350 -0.003 0.000 0.286 200 T C -0.443 174.395 174.700 0.229 0.000 1.026 200 T CA -0.694 61.581 62.100 0.293 0.000 1.031 200 T CB 2.149 71.181 68.868 0.274 0.000 1.046 200 T HN 0.552 nan 8.240 nan 0.000 0.479 201 I N -0.948 119.768 120.570 0.243 0.000 3.042 201 I HA 0.784 4.952 4.170 -0.003 0.000 0.310 201 I C -1.576 174.731 176.117 0.317 0.000 1.117 201 I CA -1.382 60.055 61.300 0.229 0.000 1.003 201 I CB 2.363 40.436 38.000 0.122 0.000 1.228 201 I HN 0.546 nan 8.210 nan 0.000 0.443 202 N N 2.462 121.358 118.700 0.328 0.000 2.372 202 N HA 0.614 5.352 4.740 -0.003 0.000 0.285 202 N C -1.654 174.057 175.510 0.335 0.000 1.008 202 N CA -0.485 52.721 53.050 0.261 0.000 0.880 202 N CB 1.598 40.183 38.487 0.164 0.000 1.239 202 N HN 0.671 nan 8.380 nan 0.000 0.484 203 Y N -1.317 119.135 120.300 0.254 0.000 2.570 203 Y HA 0.612 5.160 4.550 -0.003 0.000 0.345 203 Y C -0.007 175.952 175.900 0.099 0.000 1.014 203 Y CA -1.497 56.703 58.100 0.167 0.000 1.063 203 Y CB 0.954 39.483 38.460 0.115 0.000 1.272 203 Y HN 0.150 nan 8.280 nan 0.000 0.477 204 R N 1.836 122.448 120.500 0.186 0.000 2.640 204 R HA 0.330 4.668 4.340 -0.003 0.000 0.270 204 R C -1.028 175.339 176.300 0.112 0.000 1.024 204 R CA 0.073 56.197 56.100 0.039 0.000 1.085 204 R CB 0.227 30.499 30.300 -0.046 0.000 0.963 204 R HN 0.670 nan 8.270 nan 0.000 0.426 205 L N 1.575 122.844 121.223 0.077 0.000 2.333 205 L HA 0.416 4.754 4.340 -0.003 0.000 0.269 205 L C 1.223 178.231 176.870 0.229 0.000 1.010 205 L CA -0.285 54.682 54.840 0.211 0.000 0.818 205 L CB 1.886 43.999 42.059 0.090 0.000 1.306 205 L HN 0.942 nan 8.230 nan 0.000 0.430 206 G N 1.731 110.770 108.800 0.397 0.000 2.651 206 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.315 206 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.315 206 G C 0.840 175.842 174.900 0.169 0.000 1.258 206 G CA 0.731 46.003 45.100 0.287 0.000 1.002 206 G HN 0.614 nan 8.290 nan 0.000 0.551 207 I N -0.093 120.374 120.570 -0.171 0.000 2.142 207 I HA -0.127 4.042 4.170 -0.003 0.000 0.240 207 I C 2.857 179.030 176.117 0.094 0.000 1.078 207 I CA 1.282 62.359 61.300 -0.372 0.000 1.343 207 I CB -0.413 37.309 38.000 -0.462 0.000 1.046 207 I HN 0.306 nan 8.210 nan 0.000 0.405 208 L N 0.745 122.008 121.223 0.067 0.000 2.127 208 L HA -0.138 4.200 4.340 -0.003 0.000 0.211 208 L C 2.411 179.319 176.870 0.063 0.000 1.089 208 L CA 2.027 56.880 54.840 0.022 0.000 0.757 208 L CB -1.668 40.305 42.059 -0.144 0.000 0.899 208 L HN 0.274 nan 8.230 nan 0.000 0.434 209 G N -3.219 105.600 108.800 0.032 0.000 2.603 209 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.214 209 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.214 209 G C 0.885 175.461 174.900 -0.541 0.000 1.140 209 G CA 0.112 45.063 45.100 -0.247 0.000 0.800 209 G HN 0.369 nan 8.290 nan 0.000 0.533 210 F N -0.750 119.369 119.950 0.282 0.000 2.899 210 F HA 0.414 4.939 4.527 -0.003 0.000 0.337 210 F C 0.378 176.323 175.800 0.243 0.000 1.129 210 F CA -1.049 57.053 58.000 0.171 0.000 1.128 210 F CB 0.259 39.310 39.000 0.084 0.000 1.154 210 F HN -0.093 nan 8.300 nan 0.000 0.531 211 L N 1.387 122.868 121.223 0.431 0.000 2.499 211 L HA 0.351 4.689 4.340 -0.003 0.000 0.273 211 L C 0.318 177.314 176.870 0.211 0.000 1.195 211 L CA 0.692 55.728 54.840 0.327 0.000 0.882 211 L CB 0.579 42.639 42.059 0.002 0.000 1.133 211 L HN 0.141 nan 8.230 nan 0.000 0.483 212 S N 1.467 117.263 115.700 0.161 0.000 2.556 212 S HA 0.493 4.962 4.470 -0.003 0.000 0.271 212 S C 0.429 175.059 174.600 0.051 0.000 1.135 212 S CA -0.047 58.197 58.200 0.074 0.000 0.858 212 S CB 1.778 65.002 63.200 0.041 0.000 1.114 212 S HN 0.783 nan 8.310 nan 0.000 0.468 213 T N -0.018 114.552 114.554 0.026 0.000 3.040 213 T HA 0.398 4.746 4.350 -0.003 0.000 0.250 213 T C 1.474 176.183 174.700 0.015 0.000 1.058 213 T CA 0.759 62.868 62.100 0.016 0.000 0.988 213 T CB 0.015 68.887 68.868 0.007 0.000 0.993 213 T HN 1.851 nan 8.240 nan 0.000 0.519 214 G N 2.333 111.144 108.800 0.019 0.000 2.184 214 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.264 214 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.264 214 G C -0.200 174.712 174.900 0.021 0.000 0.975 214 G CA 0.524 45.635 45.100 0.018 0.000 0.642 214 G HN 0.948 nan 8.290 nan 0.000 0.536 215 D N -2.798 117.616 120.400 0.023 0.000 2.837 215 D HA 0.483 5.121 4.640 -0.003 0.000 0.294 215 D C 1.074 177.395 176.300 0.035 0.000 1.158 215 D CA -0.527 53.489 54.000 0.027 0.000 1.073 215 D CB -0.205 40.608 40.800 0.022 0.000 1.419 215 D HN -0.140 nan 8.370 nan 0.000 0.584 216 Q N -0.657 119.166 119.800 0.038 0.000 2.369 216 Q HA 0.086 4.425 4.340 -0.003 0.000 0.206 216 Q C 1.857 177.891 176.000 0.057 0.000 0.963 216 Q CA 1.265 57.097 55.803 0.049 0.000 0.894 216 Q CB -0.436 28.329 28.738 0.045 0.000 0.965 216 Q HN 0.625 nan 8.270 nan 0.000 0.475 217 A N 0.933 123.781 122.820 0.046 0.000 1.883 217 A HA 0.059 4.378 4.320 -0.003 0.000 0.217 217 A C 1.091 178.713 177.584 0.063 0.000 1.186 217 A CA 1.600 53.663 52.037 0.045 0.000 0.624 217 A CB -0.081 18.934 19.000 0.024 0.000 0.822 217 A HN 0.250 nan 8.150 nan 0.000 0.444 218 A N -1.277 121.584 122.820 0.068 0.000 2.599 218 A HA 0.579 4.897 4.320 -0.003 0.000 0.281 218 A C 0.247 177.899 177.584 0.113 0.000 1.137 218 A CA -0.461 51.657 52.037 0.135 0.000 0.767 218 A CB 0.760 19.786 19.000 0.045 0.000 1.266 218 A HN 0.254 nan 8.150 nan 0.000 0.420 219 K N 1.441 121.910 120.400 0.116 0.000 2.432 219 K HA 0.310 4.629 4.320 -0.003 0.000 0.196 219 K C 1.233 177.743 176.600 -0.150 0.000 1.038 219 K CA 0.806 57.095 56.287 0.004 0.000 0.986 219 K CB 0.078 32.593 32.500 0.025 0.000 0.782 219 K HN 1.479 nan 8.250 nan 0.000 0.485 220 G N 1.700 110.271 108.800 -0.382 0.000 2.632 220 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.224 220 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.224 220 G C -0.300 174.014 174.900 -0.976 0.000 1.341 220 G CA -0.289 44.409 45.100 -0.669 0.000 0.880 220 G HN 0.253 nan 8.290 nan 0.000 0.566 221 N N -1.757 116.654 118.700 -0.482 0.000 2.708 221 N HA -0.235 4.504 4.740 -0.003 0.000 0.251 221 N C 1.012 176.266 175.510 -0.427 0.000 1.123 221 N CA 1.950 54.825 53.050 -0.292 0.000 0.739 221 N CB -1.350 37.037 38.487 -0.166 0.000 1.113 221 N HN 0.684 nan 8.380 nan 0.000 0.561 222 Y N -0.149 120.004 120.300 -0.245 0.000 2.207 222 Y HA -0.086 4.463 4.550 -0.003 0.000 0.287 222 Y C 2.587 178.316 175.900 -0.285 0.000 1.156 222 Y CA 1.528 59.495 58.100 -0.223 0.000 1.182 222 Y CB -0.743 37.621 38.460 -0.160 0.000 0.979 222 Y HN 0.247 nan 8.280 nan 0.000 0.521 223 G N -0.132 108.379 108.800 -0.483 0.000 2.408 223 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.217 223 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.217 223 G C 1.691 176.513 174.900 -0.130 0.000 1.150 223 G CA 0.857 45.784 45.100 -0.288 0.000 0.776 223 G HN 0.364 nan 8.290 nan 0.000 0.542 224 L N -0.176 120.986 121.223 -0.102 0.000 2.056 224 L HA 0.042 4.381 4.340 -0.003 0.000 0.207 224 L C 2.865 179.690 176.870 -0.075 0.000 1.078 224 L CA 0.519 55.321 54.840 -0.063 0.000 0.749 224 L CB -0.367 41.689 42.059 -0.005 0.000 0.901 224 L HN 0.170 nan 8.230 nan 0.000 0.433 225 L N -0.430 120.736 121.223 -0.095 0.000 2.131 225 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 225 L C 2.167 179.034 176.870 -0.005 0.000 1.092 225 L CA 0.906 55.688 54.840 -0.096 0.000 0.759 225 L CB -0.588 41.405 42.059 -0.111 0.000 0.903 225 L HN 0.304 nan 8.230 nan 0.000 0.435 226 D N -0.274 120.151 120.400 0.041 0.000 2.117 226 D HA -0.188 4.450 4.640 -0.003 0.000 0.197 226 D C 2.276 178.664 176.300 0.146 0.000 0.987 226 D CA 1.096 55.199 54.000 0.171 0.000 0.829 226 D CB -0.139 40.798 40.800 0.228 0.000 0.961 226 D HN 0.394 nan 8.370 nan 0.000 0.460 227 Q N 0.024 119.834 119.800 0.016 0.000 2.084 227 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 227 Q C 2.434 178.417 176.000 -0.028 0.000 0.978 227 Q CA 0.775 56.538 55.803 -0.066 0.000 0.844 227 Q CB -0.070 28.569 28.738 -0.165 0.000 0.898 227 Q HN 0.302 nan 8.270 nan 0.000 0.426 228 I N 0.464 121.042 120.570 0.014 0.000 2.208 228 I HA -0.315 3.853 4.170 -0.003 0.000 0.245 228 I C 2.539 178.712 176.117 0.094 0.000 1.097 228 I CA 1.225 62.565 61.300 0.067 0.000 1.363 228 I CB -0.117 37.911 38.000 0.047 0.000 1.051 228 I HN 0.202 nan 8.210 nan 0.000 0.413 229 Q N 1.040 120.906 119.800 0.110 0.000 2.167 229 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 229 Q C 2.101 178.223 176.000 0.204 0.000 0.970 229 Q CA 2.002 57.922 55.803 0.194 0.000 0.855 229 Q CB -0.288 28.602 28.738 0.254 0.000 0.911 229 Q HN 0.498 nan 8.270 nan 0.000 0.438 230 A N 0.215 122.994 122.820 -0.068 0.000 1.877 230 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 230 A C 2.102 179.693 177.584 0.011 0.000 1.186 230 A CA 1.413 53.203 52.037 -0.411 0.000 0.620 230 A CB -0.826 17.610 19.000 -0.940 0.000 0.822 230 A HN 0.452 nan 8.150 nan 0.000 0.443 231 L N -0.960 120.295 121.223 0.053 0.000 2.127 231 L HA -0.211 4.127 4.340 -0.003 0.000 0.211 231 L C 2.856 179.848 176.870 0.203 0.000 1.089 231 L CA 1.343 56.275 54.840 0.153 0.000 0.757 231 L CB -0.410 41.760 42.059 0.185 0.000 0.899 231 L HN 0.370 nan 8.230 nan 0.000 0.434 232 R N -1.392 119.234 120.500 0.209 0.000 2.073 232 R HA -0.196 4.143 4.340 -0.003 0.000 0.229 232 R C 2.088 178.539 176.300 0.253 0.000 1.120 232 R CA 1.733 57.959 56.100 0.210 0.000 0.967 232 R CB -0.523 29.899 30.300 0.203 0.000 0.862 232 R HN 0.355 nan 8.270 nan 0.000 0.436 233 W N 1.790 123.178 121.300 0.146 0.000 2.318 233 W HA -0.216 4.442 4.660 -0.003 0.000 0.313 233 W C 1.783 178.399 176.519 0.162 0.000 1.221 233 W CA 1.675 59.133 57.345 0.188 0.000 1.266 233 W CB -0.254 29.324 29.460 0.196 0.000 1.150 233 W HN -0.039 nan 8.180 nan 0.000 0.496 234 I N 0.194 121.051 120.570 0.478 0.000 2.163 234 I HA -0.350 3.818 4.170 -0.003 0.000 0.243 234 I C 2.498 178.700 176.117 0.141 0.000 1.085 234 I CA 2.124 63.629 61.300 0.340 0.000 1.347 234 I CB -0.927 37.251 38.000 0.296 0.000 1.044 234 I HN 0.132 nan 8.210 nan 0.000 0.408 235 E N 1.371 121.649 120.200 0.130 0.000 2.118 235 E HA -0.268 4.080 4.350 -0.003 0.000 0.195 235 E C 1.876 178.484 176.600 0.014 0.000 0.992 235 E CA 1.609 58.059 56.400 0.083 0.000 0.804 235 E CB 0.018 29.775 29.700 0.095 0.000 0.741 235 E HN 0.559 nan 8.360 nan 0.000 0.458 236 E N -0.600 119.575 120.200 -0.042 0.000 2.318 236 E HA 0.016 4.364 4.350 -0.003 0.000 0.193 236 E C 1.372 177.845 176.600 -0.213 0.000 0.998 236 E CA 0.388 56.717 56.400 -0.118 0.000 0.859 236 E CB 0.257 29.880 29.700 -0.127 0.000 0.812 236 E HN 0.287 nan 8.360 nan 0.000 0.492 237 N N 0.073 118.586 118.700 -0.311 0.000 2.257 237 N HA -0.021 4.717 4.740 -0.003 0.000 0.200 237 N C 1.872 177.375 175.510 -0.011 0.000 1.163 237 N CA 0.541 53.368 53.050 -0.372 0.000 0.891 237 N CB 1.164 38.989 38.487 -1.104 0.000 1.067 237 N HN 0.035 nan 8.380 nan 0.000 0.497 238 V N -0.678 119.291 119.914 0.090 0.000 2.594 238 V HA 0.017 4.135 4.120 -0.003 0.000 0.253 238 V C 2.401 178.644 176.094 0.247 0.000 1.069 238 V CA 1.914 64.378 62.300 0.274 0.000 1.082 238 V CB -1.550 30.390 31.823 0.195 0.000 0.680 238 V HN 0.108 nan 8.190 nan 0.000 0.469 239 G N 0.585 109.447 108.800 0.103 0.000 2.469 239 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.219 239 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.219 239 G C 1.692 176.603 174.900 0.018 0.000 1.150 239 G CA 1.357 46.487 45.100 0.051 0.000 0.763 239 G HN 0.876 nan 8.290 nan 0.000 0.561 240 A N 0.015 122.802 122.820 -0.055 0.000 2.070 240 A HA 0.210 4.528 4.320 -0.003 0.000 0.220 240 A C 1.864 179.242 177.584 -0.343 0.000 1.159 240 A CA 0.964 52.860 52.037 -0.235 0.000 0.656 240 A CB -0.396 18.369 19.000 -0.391 0.000 0.800 240 A HN 0.370 nan 8.150 nan 0.000 0.453 241 F N -0.970 118.973 119.950 -0.012 0.000 2.765 241 F HA 0.370 4.895 4.527 -0.003 0.000 0.302 241 F C 1.729 177.561 175.800 0.053 0.000 1.111 241 F CA 0.573 58.582 58.000 0.016 0.000 1.359 241 F CB 0.149 39.165 39.000 0.027 0.000 1.097 241 F HN 0.317 nan 8.300 nan 0.000 0.577 242 G N 0.591 109.489 108.800 0.163 0.000 2.132 242 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.228 242 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.228 242 G C 0.504 175.487 174.900 0.138 0.000 1.000 242 G CA -0.257 44.918 45.100 0.126 0.000 0.693 242 G HN 0.724 nan 8.290 nan 0.000 0.515 243 G N -0.806 108.094 108.800 0.167 0.000 2.451 243 G HA2 0.517 4.476 3.960 -0.003 0.000 0.303 243 G HA3 0.517 4.476 3.960 -0.003 0.000 0.303 243 G C -0.866 174.097 174.900 0.104 0.000 1.166 243 G CA 0.168 45.354 45.100 0.144 0.000 0.884 243 G HN 0.255 nan 8.290 nan 0.000 0.514 244 D N 0.774 121.228 120.400 0.090 0.000 2.414 244 D HA 0.372 5.010 4.640 -0.003 0.000 0.232 244 D C -1.589 174.756 176.300 0.076 0.000 1.070 244 D CA -2.344 51.697 54.000 0.069 0.000 0.839 244 D CB 2.138 42.971 40.800 0.054 0.000 1.079 244 D HN -0.021 nan 8.370 nan 0.000 0.521 245 P HA -0.016 nan 4.420 nan 0.000 0.226 245 P C 0.590 177.936 177.300 0.076 0.000 1.153 245 P CA 0.740 63.888 63.100 0.080 0.000 0.777 245 P CB 0.305 32.042 31.700 0.061 0.000 0.794 246 K N -0.566 119.868 120.400 0.057 0.000 2.444 246 K HA 0.121 4.439 4.320 -0.003 0.000 0.193 246 K C 0.633 177.263 176.600 0.050 0.000 1.024 246 K CA 0.222 56.538 56.287 0.048 0.000 1.077 246 K CB 0.212 32.730 32.500 0.030 0.000 0.833 246 K HN 0.056 nan 8.250 nan 0.000 0.517 247 R N 1.120 121.657 120.500 0.061 0.000 2.674 247 R HA 0.206 4.544 4.340 -0.003 0.000 0.270 247 R C -1.323 175.024 176.300 0.079 0.000 1.492 247 R CA -0.213 55.918 56.100 0.052 0.000 1.624 247 R CB 1.312 31.628 30.300 0.027 0.000 1.307 247 R HN -0.139 nan 8.270 nan 0.000 0.683 248 V N 1.351 121.339 119.914 0.123 0.000 2.370 248 V HA 0.302 4.420 4.120 -0.003 0.000 0.283 248 V C 0.344 176.547 176.094 0.182 0.000 1.023 248 V CA -0.363 62.035 62.300 0.164 0.000 0.857 248 V CB 1.805 33.757 31.823 0.214 0.000 0.985 248 V HN 0.313 nan 8.190 nan 0.000 0.443 249 T N 6.671 121.301 114.554 0.125 0.000 2.767 249 T HA 0.589 4.937 4.350 -0.003 0.000 0.284 249 T C -0.020 174.749 174.700 0.115 0.000 0.973 249 T CA -0.154 62.007 62.100 0.102 0.000 0.996 249 T CB 0.823 69.713 68.868 0.036 0.000 0.927 249 T HN 0.626 nan 8.240 nan 0.000 0.456 250 I N 1.669 122.227 120.570 -0.021 0.000 2.428 250 I HA 0.867 5.035 4.170 -0.003 0.000 0.296 250 I C -0.752 175.478 176.117 0.189 0.000 0.985 250 I CA -0.960 60.327 61.300 -0.021 0.000 1.260 250 I CB 0.986 38.714 38.000 -0.454 0.000 1.389 250 I HN 0.515 nan 8.210 nan 0.000 0.484 251 F N 2.644 122.582 119.950 -0.020 0.000 2.662 251 F HA 1.018 5.543 4.527 -0.003 0.000 0.312 251 F C -0.450 175.323 175.800 -0.044 0.000 1.113 251 F CA -1.254 56.771 58.000 0.042 0.000 0.951 251 F CB 1.312 40.431 39.000 0.197 0.000 1.344 251 F HN 0.869 nan 8.300 nan 0.000 0.462 252 G N 0.022 108.782 108.800 -0.068 0.000 2.489 252 G HA2 0.512 4.471 3.960 -0.003 0.000 0.291 252 G HA3 0.512 4.471 3.960 -0.003 0.000 0.291 252 G C -2.246 172.633 174.900 -0.035 0.000 1.487 252 G CA -0.630 44.230 45.100 -0.400 0.000 0.795 252 G HN 0.872 nan 8.290 nan 0.000 0.513 253 S N -0.687 115.000 115.700 -0.022 0.000 2.503 253 S HA 0.775 5.243 4.470 -0.003 0.000 0.301 253 S C 0.982 175.628 174.600 0.076 0.000 1.087 253 S CA 1.350 59.624 58.200 0.124 0.000 1.042 253 S CB 0.922 64.254 63.200 0.220 0.000 1.043 253 S HN 2.631 nan 8.310 nan 0.000 0.489 254 G N 3.375 112.292 108.800 0.194 0.000 2.556 254 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.283 254 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.283 254 G C 1.135 176.023 174.900 -0.020 0.000 1.177 254 G CA 0.349 45.595 45.100 0.243 0.000 0.978 254 G HN 1.661 nan 8.290 nan 0.000 0.554 255 A N -0.097 122.592 122.820 -0.218 0.000 2.019 255 A HA 0.267 4.585 4.320 -0.003 0.000 0.219 255 A C 2.871 180.264 177.584 -0.319 0.000 1.164 255 A CA 2.571 54.318 52.037 -0.485 0.000 0.644 255 A CB -1.071 17.354 19.000 -0.959 0.000 0.805 255 A HN 2.176 nan 8.150 nan 0.000 0.449 256 G N -0.396 108.270 108.800 -0.224 0.000 2.418 256 G HA2 0.010 3.968 3.960 -0.003 0.000 0.217 256 G HA3 0.010 3.968 3.960 -0.003 0.000 0.217 256 G C 1.744 176.535 174.900 -0.181 0.000 1.158 256 G CA 1.289 46.252 45.100 -0.230 0.000 0.771 256 G HN 0.760 nan 8.290 nan 0.000 0.545 257 A N 0.812 123.570 122.820 -0.104 0.000 1.902 257 A HA 0.002 4.320 4.320 -0.003 0.000 0.217 257 A C 2.699 180.259 177.584 -0.040 0.000 1.181 257 A CA 2.254 54.265 52.037 -0.044 0.000 0.623 257 A CB -0.644 18.381 19.000 0.041 0.000 0.818 257 A HN 0.308 nan 8.150 nan 0.000 0.443 258 S N -0.745 114.934 115.700 -0.035 0.000 2.370 258 S HA -0.223 4.245 4.470 -0.003 0.000 0.226 258 S C 1.968 176.572 174.600 0.007 0.000 1.033 258 S CA 1.482 59.685 58.200 0.004 0.000 1.011 258 S CB -0.761 62.465 63.200 0.045 0.000 0.852 258 S HN 0.737 nan 8.310 nan 0.000 0.457 259 C N 1.009 120.298 119.300 -0.019 0.000 2.413 259 C HA -0.041 4.417 4.460 -0.003 0.000 0.277 259 C C 2.653 177.588 174.990 -0.091 0.000 1.228 259 C CA 0.446 59.433 59.018 -0.052 0.000 1.731 259 C CB -1.426 26.229 27.740 -0.142 0.000 2.042 259 C HN 0.415 nan 8.230 nan 0.000 0.468 260 V N 1.472 121.308 119.914 -0.131 0.000 2.278 260 V HA -0.275 3.843 4.120 -0.003 0.000 0.251 260 V C 2.483 178.519 176.094 -0.096 0.000 1.062 260 V CA 2.663 64.867 62.300 -0.160 0.000 1.038 260 V CB -0.958 30.767 31.823 -0.164 0.000 0.646 260 V HN 0.617 nan 8.190 nan 0.000 0.447 261 S N 0.029 115.700 115.700 -0.048 0.000 2.368 261 S HA -0.133 4.335 4.470 -0.003 0.000 0.225 261 S C 1.899 176.507 174.600 0.014 0.000 1.030 261 S CA 1.566 59.760 58.200 -0.009 0.000 0.999 261 S CB -0.426 62.778 63.200 0.005 0.000 0.844 261 S HN 0.477 nan 8.310 nan 0.000 0.459 262 L N 1.170 122.399 121.223 0.010 0.000 2.083 262 L HA -0.069 4.269 4.340 -0.003 0.000 0.209 262 L C 2.271 179.174 176.870 0.054 0.000 1.083 262 L CA 0.946 55.803 54.840 0.028 0.000 0.752 262 L CB -0.620 41.445 42.059 0.010 0.000 0.899 262 L HN 0.278 nan 8.230 nan 0.000 0.433 263 L N -0.330 120.917 121.223 0.040 0.000 2.083 263 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 263 L C 2.778 179.761 176.870 0.188 0.000 1.083 263 L CA 1.866 56.771 54.840 0.107 0.000 0.752 263 L CB -1.115 40.986 42.059 0.069 0.000 0.899 263 L HN 0.494 nan 8.230 nan 0.000 0.433 264 T N -2.413 112.222 114.554 0.135 0.000 2.977 264 T HA -0.114 4.234 4.350 -0.003 0.000 0.271 264 T C 1.509 176.377 174.700 0.280 0.000 1.105 264 T CA 0.837 63.027 62.100 0.150 0.000 1.116 264 T CB -0.262 68.664 68.868 0.096 0.000 0.878 264 T HN 0.318 nan 8.240 nan 0.000 0.509 265 L N 0.581 121.923 121.223 0.198 0.000 2.640 265 L HA 0.367 4.705 4.340 -0.003 0.000 0.230 265 L C 1.092 178.069 176.870 0.177 0.000 1.123 265 L CA -0.326 54.633 54.840 0.200 0.000 0.900 265 L CB 0.275 42.416 42.059 0.137 0.000 1.146 265 L HN 0.169 nan 8.230 nan 0.000 0.484 266 S N -0.765 115.037 115.700 0.171 0.000 2.451 266 S HA 0.173 4.642 4.470 -0.003 0.000 0.301 266 S C 1.033 175.689 174.600 0.093 0.000 1.116 266 S CA -0.588 57.688 58.200 0.127 0.000 1.093 266 S CB 0.800 64.082 63.200 0.137 0.000 1.017 266 S HN 0.520 nan 8.310 nan 0.000 0.482 267 H N 3.696 122.771 119.070 0.009 0.000 2.518 267 H HA -0.001 4.554 4.556 -0.003 0.000 0.289 267 H C 0.745 176.003 175.328 -0.117 0.000 1.051 267 H CA 1.629 57.625 56.048 -0.087 0.000 1.280 267 H CB -0.433 29.221 29.762 -0.179 0.000 1.380 267 H HN 0.704 nan 8.280 nan 0.000 0.566 268 Y N 0.829 120.914 120.300 -0.359 0.000 2.421 268 Y HA -0.046 4.502 4.550 -0.003 0.000 0.292 268 Y C 2.366 178.264 175.900 -0.003 0.000 1.136 268 Y CA 1.137 59.132 58.100 -0.175 0.000 1.255 268 Y CB 0.060 38.408 38.460 -0.187 0.000 0.991 268 Y HN 0.303 nan 8.280 nan 0.000 0.552 269 S N -0.774 115.020 115.700 0.157 0.000 2.489 269 S HA -0.095 4.373 4.470 -0.003 0.000 0.228 269 S C 0.641 175.243 174.600 0.002 0.000 0.995 269 S CA -0.069 58.208 58.200 0.128 0.000 0.934 269 S CB -0.270 63.018 63.200 0.146 0.000 0.771 269 S HN 0.397 nan 8.310 nan 0.000 0.522 270 E N 0.742 120.969 120.200 0.046 0.000 2.729 270 E HA 0.135 4.484 4.350 -0.003 0.000 0.246 270 E C 1.161 177.762 176.600 0.001 0.000 0.984 270 E CA 0.653 57.062 56.400 0.015 0.000 0.951 270 E CB -0.203 29.517 29.700 0.034 0.000 0.914 270 E HN 0.411 nan 8.360 nan 0.000 0.509 271 G N 3.628 112.406 108.800 -0.037 0.000 2.205 271 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.261 271 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.261 271 G C 0.736 175.648 174.900 0.019 0.000 0.980 271 G CA 0.421 45.516 45.100 -0.009 0.000 0.632 271 G HN 0.561 nan 8.290 nan 0.000 0.533 272 L N -0.630 120.598 121.223 0.008 0.000 2.509 272 L HA 0.478 4.816 4.340 -0.003 0.000 0.222 272 L C 0.933 177.966 176.870 0.271 0.000 1.123 272 L CA 0.785 55.709 54.840 0.140 0.000 0.856 272 L CB -0.175 42.012 42.059 0.214 0.000 0.985 272 L HN 0.535 nan 8.230 nan 0.000 0.456 273 F N -3.933 116.111 119.950 0.157 0.000 2.770 273 F HA 0.429 4.954 4.527 -0.003 0.000 0.313 273 F C -0.214 175.733 175.800 0.245 0.000 1.154 273 F CA -0.989 57.099 58.000 0.146 0.000 0.923 273 F CB 1.067 40.119 39.000 0.087 0.000 1.301 273 F HN -0.354 nan 8.300 nan 0.000 0.449 274 Q N 0.343 120.392 119.800 0.415 0.000 2.211 274 Q HA 0.417 4.755 4.340 -0.003 0.000 0.242 274 Q C -0.946 175.293 176.000 0.398 0.000 0.825 274 Q CA 0.135 56.141 55.803 0.338 0.000 0.951 274 Q CB 1.264 30.087 28.738 0.140 0.000 1.130 274 Q HN 0.605 nan 8.270 nan 0.000 0.496 275 K N -0.339 120.290 120.400 0.382 0.000 2.512 275 K HA 0.868 5.186 4.320 -0.003 0.000 0.263 275 K C -1.511 175.234 176.600 0.242 0.000 0.966 275 K CA -0.887 55.533 56.287 0.222 0.000 0.851 275 K CB 2.399 34.822 32.500 -0.128 0.000 1.395 275 K HN -0.015 nan 8.250 nan 0.000 0.440 276 A N 1.970 124.937 122.820 0.245 0.000 2.486 276 A HA 0.710 5.028 4.320 -0.003 0.000 0.300 276 A C -1.273 176.372 177.584 0.102 0.000 1.048 276 A CA -0.709 51.382 52.037 0.091 0.000 0.696 276 A CB 0.775 19.738 19.000 -0.060 0.000 1.278 276 A HN 0.648 nan 8.150 nan 0.000 0.405 277 I N 2.716 123.314 120.570 0.046 0.000 2.382 277 I HA 0.373 4.541 4.170 -0.003 0.000 0.286 277 I C -0.863 175.286 176.117 0.054 0.000 1.002 277 I CA -0.211 61.043 61.300 -0.076 0.000 1.135 277 I CB 1.536 39.407 38.000 -0.214 0.000 1.288 277 I HN 0.482 nan 8.210 nan 0.000 0.448 278 I N 6.535 127.106 120.570 0.001 0.000 2.388 278 I HA 0.275 4.443 4.170 -0.003 0.000 0.281 278 I C -0.441 175.722 176.117 0.077 0.000 1.046 278 I CA -0.458 60.857 61.300 0.025 0.000 1.187 278 I CB 0.829 38.808 38.000 -0.034 0.000 1.351 278 I HN 0.541 nan 8.210 nan 0.000 0.472 279 Q N 4.189 124.096 119.800 0.178 0.000 2.331 279 Q HA 0.356 4.694 4.340 -0.003 0.000 0.257 279 Q C 0.299 176.429 176.000 0.217 0.000 0.957 279 Q CA -0.459 55.500 55.803 0.260 0.000 0.923 279 Q CB 1.473 30.434 28.738 0.372 0.000 1.212 279 Q HN 0.656 nan 8.270 nan 0.000 0.443 280 S N 0.969 116.787 115.700 0.196 0.000 3.698 280 S HA -0.147 4.322 4.470 -0.003 0.000 0.338 280 S C -0.021 174.891 174.600 0.520 0.000 1.089 280 S CA 0.533 58.945 58.200 0.353 0.000 0.991 280 S CB -1.159 62.238 63.200 0.328 0.000 0.909 280 S HN 1.004 nan 8.310 nan 0.000 0.485 281 G N -0.659 108.319 108.800 0.296 0.000 2.579 281 G HA2 0.681 4.639 3.960 -0.003 0.000 0.292 281 G HA3 0.681 4.639 3.960 -0.003 0.000 0.292 281 G C -0.879 174.066 174.900 0.074 0.000 1.484 281 G CA 0.354 45.561 45.100 0.178 0.000 0.813 281 G HN 1.005 nan 8.290 nan 0.000 0.515 282 T N -2.786 111.781 114.554 0.021 0.000 2.762 282 T HA 0.685 5.034 4.350 -0.003 0.000 0.301 282 T C 0.925 175.625 174.700 0.000 0.000 1.299 282 T CA 0.477 62.580 62.100 0.005 0.000 1.005 282 T CB 1.416 70.277 68.868 -0.011 0.000 1.377 282 T HN 1.821 nan 8.240 nan 0.000 0.504 283 A N -0.158 122.664 122.820 0.004 0.000 2.238 283 A HA 0.443 4.761 4.320 -0.003 0.000 0.208 283 A C 1.635 179.222 177.584 0.005 0.000 1.177 283 A CA 0.194 52.238 52.037 0.012 0.000 0.804 283 A CB -0.833 18.178 19.000 0.020 0.000 0.823 283 A HN 0.720 nan 8.150 nan 0.000 0.482 284 L N -0.096 121.108 121.223 -0.031 0.000 2.731 284 L HA 0.119 4.458 4.340 -0.003 0.000 0.240 284 L C 1.114 177.890 176.870 -0.157 0.000 1.120 284 L CA 0.184 54.991 54.840 -0.056 0.000 0.913 284 L CB 0.057 42.082 42.059 -0.056 0.000 1.213 284 L HN 0.368 nan 8.230 nan 0.000 0.515 285 S N -0.372 115.190 115.700 -0.231 0.000 2.589 285 S HA 0.015 4.483 4.470 -0.003 0.000 0.265 285 S C 1.518 175.852 174.600 -0.443 0.000 1.342 285 S CA -0.022 57.897 58.200 -0.468 0.000 1.005 285 S CB 1.187 64.008 63.200 -0.632 0.000 0.909 285 S HN 0.309 nan 8.310 nan 0.000 0.555 286 S N 0.081 115.363 115.700 -0.697 0.000 2.419 286 S HA -0.145 4.324 4.470 -0.003 0.000 0.235 286 S C 1.112 175.460 174.600 -0.420 0.000 1.019 286 S CA 1.105 58.942 58.200 -0.605 0.000 0.982 286 S CB -0.867 61.835 63.200 -0.829 0.000 0.789 286 S HN 1.025 nan 8.310 nan 0.000 0.490 287 W N 0.708 121.828 121.300 -0.299 0.000 3.123 287 W HA 0.834 5.493 4.660 -0.002 0.000 0.383 287 W C 1.578 178.048 176.519 -0.082 0.000 1.102 287 W CA -1.248 55.983 57.345 -0.190 0.000 1.865 287 W CB -0.839 28.506 29.460 -0.192 0.000 1.111 287 W HN 0.258 nan 8.180 nan 0.000 0.621 288 A N 0.672 123.614 122.820 0.203 0.000 1.874 288 A HA 0.246 4.564 4.320 -0.003 0.000 0.214 288 A C 0.707 178.318 177.584 0.046 0.000 1.189 288 A CA 1.359 53.504 52.037 0.179 0.000 0.615 288 A CB -0.449 18.595 19.000 0.073 0.000 0.830 288 A HN 0.030 nan 8.150 nan 0.000 0.443 289 V N 0.477 120.337 119.914 -0.090 0.000 2.735 289 V HA 0.318 4.437 4.120 -0.003 0.000 0.310 289 V C -0.934 174.930 176.094 -0.384 0.000 1.061 289 V CA -1.015 61.088 62.300 -0.328 0.000 0.913 289 V CB 1.766 33.292 31.823 -0.494 0.000 1.005 289 V HN 0.438 nan 8.190 nan 0.000 0.428 290 N N 1.912 120.373 118.700 -0.397 0.000 2.420 290 N HA 0.264 5.003 4.740 -0.003 0.000 0.249 290 N C -0.187 175.124 175.510 -0.331 0.000 1.033 290 N CA -0.115 52.787 53.050 -0.248 0.000 0.944 290 N CB 0.566 38.954 38.487 -0.165 0.000 1.113 290 N HN 0.570 nan 8.380 nan 0.000 0.502 291 Y N 1.330 121.660 120.300 0.051 0.000 2.490 291 Y HA 0.185 4.734 4.550 -0.002 0.000 0.281 291 Y C 0.523 176.438 175.900 0.025 0.000 1.174 291 Y CA 0.291 58.412 58.100 0.035 0.000 1.295 291 Y CB 0.455 38.937 38.460 0.038 0.000 1.062 291 Y HN 0.507 nan 8.280 nan 0.000 0.522 292 Q N 0.203 120.080 119.800 0.128 0.000 2.563 292 Q HA 0.156 4.495 4.340 -0.003 0.000 0.367 292 Q C -2.057 173.973 176.000 0.050 0.000 0.845 292 Q CA -1.334 54.505 55.803 0.060 0.000 1.077 292 Q CB 0.910 29.653 28.738 0.008 0.000 1.409 292 Q HN 0.162 nan 8.270 nan 0.000 0.396 293 P HA -0.193 nan 4.420 nan 0.000 0.216 293 P C 1.208 178.517 177.300 0.015 0.000 1.153 293 P CA 1.366 64.494 63.100 0.047 0.000 0.848 293 P CB 0.312 32.029 31.700 0.029 0.000 0.787 294 A N 1.175 123.988 122.820 -0.012 0.000 1.892 294 A HA -0.258 4.061 4.320 -0.003 0.000 0.218 294 A C 2.439 179.979 177.584 -0.073 0.000 1.188 294 A CA 2.603 54.625 52.037 -0.025 0.000 0.631 294 A CB -1.534 17.450 19.000 -0.026 0.000 0.822 294 A HN 0.204 nan 8.150 nan 0.000 0.447 295 K N -1.680 118.619 120.400 -0.168 0.000 2.059 295 K HA -0.248 4.071 4.320 -0.003 0.000 0.212 295 K C 1.816 178.217 176.600 -0.332 0.000 1.050 295 K CA 2.250 58.352 56.287 -0.309 0.000 0.927 295 K CB -0.403 31.792 32.500 -0.509 0.000 0.714 295 K HN 0.541 nan 8.250 nan 0.000 0.447 296 Y N 0.704 120.930 120.300 -0.123 0.000 2.286 296 Y HA -0.054 4.494 4.550 -0.002 0.000 0.293 296 Y C 2.607 178.476 175.900 -0.052 0.000 1.124 296 Y CA 1.299 59.289 58.100 -0.184 0.000 1.178 296 Y CB -0.592 37.585 38.460 -0.471 0.000 1.010 296 Y HN 0.095 nan 8.280 nan 0.000 0.536 297 T N -0.008 114.624 114.554 0.130 0.000 2.746 297 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 297 T C 2.019 176.791 174.700 0.121 0.000 1.039 297 T CA 1.725 63.945 62.100 0.201 0.000 1.142 297 T CB -0.194 68.756 68.868 0.135 0.000 0.866 297 T HN 0.090 nan 8.240 nan 0.000 0.444 298 R N 1.406 121.936 120.500 0.050 0.000 2.081 298 R HA 0.065 4.403 4.340 -0.003 0.000 0.235 298 R C 2.165 178.492 176.300 0.045 0.000 1.131 298 R CA 1.441 57.557 56.100 0.028 0.000 0.960 298 R CB -1.098 29.196 30.300 -0.011 0.000 0.856 298 R HN 0.448 nan 8.270 nan 0.000 0.436 299 I N 0.405 121.005 120.570 0.051 0.000 2.208 299 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 299 I C 2.108 178.292 176.117 0.112 0.000 1.097 299 I CA 1.123 62.467 61.300 0.072 0.000 1.363 299 I CB -0.387 37.665 38.000 0.087 0.000 1.051 299 I HN 0.223 nan 8.210 nan 0.000 0.413 300 L N 1.147 122.472 121.223 0.170 0.000 2.005 300 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 300 L C 2.620 179.555 176.870 0.108 0.000 1.072 300 L CA 2.193 57.139 54.840 0.177 0.000 0.744 300 L CB -0.905 41.319 42.059 0.275 0.000 0.895 300 L HN 0.171 nan 8.230 nan 0.000 0.433 301 A N -0.430 122.444 122.820 0.092 0.000 1.873 301 A HA -0.291 4.028 4.320 -0.003 0.000 0.218 301 A C 2.014 179.626 177.584 0.046 0.000 1.193 301 A CA 2.239 54.311 52.037 0.058 0.000 0.629 301 A CB -1.158 17.868 19.000 0.043 0.000 0.826 301 A HN 0.591 nan 8.150 nan 0.000 0.447 302 D N -0.629 119.797 120.400 0.043 0.000 2.144 302 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 302 D C 1.903 178.223 176.300 0.034 0.000 0.984 302 D CA 1.432 55.452 54.000 0.032 0.000 0.834 302 D CB -0.263 40.552 40.800 0.026 0.000 0.955 302 D HN 0.512 nan 8.370 nan 0.000 0.465 303 K N 0.039 120.466 120.400 0.045 0.000 2.148 303 K HA -0.067 4.252 4.320 -0.003 0.000 0.204 303 K C 1.784 178.403 176.600 0.032 0.000 1.050 303 K CA 0.771 57.083 56.287 0.040 0.000 0.942 303 K CB 0.271 32.803 32.500 0.054 0.000 0.724 303 K HN 0.157 nan 8.250 nan 0.000 0.446 304 V N -3.985 115.950 119.914 0.036 0.000 3.621 304 V HA 0.393 4.511 4.120 -0.003 0.000 0.285 304 V C 0.782 176.890 176.094 0.023 0.000 1.346 304 V CA 0.277 62.594 62.300 0.027 0.000 1.104 304 V CB 0.120 31.963 31.823 0.034 0.000 0.913 304 V HN 0.317 nan 8.190 nan 0.000 0.432 305 G N -0.256 108.558 108.800 0.023 0.000 2.130 305 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.216 305 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.216 305 G C 0.054 174.966 174.900 0.021 0.000 0.999 305 G CA -0.065 45.046 45.100 0.019 0.000 0.686 305 G HN 0.657 nan 8.290 nan 0.000 0.515 306 c N 1.798 120.414 118.600 0.026 0.000 2.478 306 c HA 0.341 4.909 4.570 -0.003 0.000 0.471 306 c C 1.518 175.621 174.090 0.022 0.000 1.146 306 c CA -0.683 55.662 56.329 0.026 0.000 1.532 306 c CB -1.073 41.456 42.510 0.032 0.000 1.622 306 c HN 0.500 nan 8.230 nan 0.000 0.568 307 N N 1.641 120.352 118.700 0.018 0.000 2.467 307 N HA -0.009 4.730 4.740 -0.003 0.000 0.184 307 N C 0.897 176.414 175.510 0.012 0.000 1.106 307 N CA 0.251 53.309 53.050 0.014 0.000 0.892 307 N CB -0.081 38.413 38.487 0.012 0.000 0.969 307 N HN 0.670 nan 8.380 nan 0.000 0.454 308 M N -0.221 119.387 119.600 0.012 0.000 2.235 308 M HA -0.037 4.442 4.480 -0.003 0.000 0.336 308 M C 0.629 176.935 176.300 0.009 0.000 1.146 308 M CA 0.347 55.653 55.300 0.011 0.000 1.018 308 M CB 0.442 33.050 32.600 0.013 0.000 1.694 308 M HN -0.191 nan 8.290 nan 0.000 0.451 309 L N 1.327 122.554 121.223 0.007 0.000 2.307 309 L HA 0.146 4.484 4.340 -0.003 0.000 0.211 309 L C 0.498 177.372 176.870 0.006 0.000 1.099 309 L CA 1.225 56.068 54.840 0.005 0.000 0.816 309 L CB -0.711 41.350 42.059 0.004 0.000 0.952 309 L HN 0.861 nan 8.230 nan 0.000 0.455 310 D N -1.220 119.185 120.400 0.008 0.000 2.401 310 D HA -0.026 4.612 4.640 -0.003 0.000 0.254 310 D C 1.541 177.848 176.300 0.010 0.000 1.192 310 D CA 0.635 54.641 54.000 0.010 0.000 0.885 310 D CB 0.966 41.773 40.800 0.012 0.000 1.147 310 D HN 0.260 nan 8.370 nan 0.000 0.478 311 T N -0.004 114.555 114.554 0.010 0.000 2.867 311 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 311 T C 1.791 176.497 174.700 0.011 0.000 1.057 311 T CA 1.322 63.427 62.100 0.008 0.000 1.136 311 T CB -0.386 68.487 68.868 0.008 0.000 0.874 311 T HN 0.366 nan 8.240 nan 0.000 0.466 312 T N 1.949 116.513 114.554 0.017 0.000 2.777 312 T HA -0.067 4.281 4.350 -0.003 0.000 0.266 312 T C 1.668 176.382 174.700 0.023 0.000 1.040 312 T CA 1.400 63.514 62.100 0.022 0.000 1.141 312 T CB -0.487 68.396 68.868 0.025 0.000 0.868 312 T HN 0.421 nan 8.240 nan 0.000 0.444 313 D N 0.803 121.215 120.400 0.020 0.000 2.144 313 D HA 0.005 4.644 4.640 -0.003 0.000 0.200 313 D C 1.987 178.300 176.300 0.022 0.000 0.978 313 D CA 0.597 54.610 54.000 0.021 0.000 0.833 313 D CB -0.333 40.478 40.800 0.018 0.000 0.961 313 D HN 0.277 nan 8.370 nan 0.000 0.470 314 M N 0.499 120.108 119.600 0.016 0.000 2.080 314 M HA -0.168 4.310 4.480 -0.003 0.000 0.260 314 M C 1.960 178.266 176.300 0.011 0.000 1.068 314 M CA 1.206 56.514 55.300 0.013 0.000 1.109 314 M CB 0.045 32.648 32.600 0.006 0.000 1.342 314 M HN -0.124 nan 8.290 nan 0.000 0.405 315 V N 0.333 120.247 119.914 0.001 0.000 2.343 315 V HA -0.233 3.885 4.120 -0.003 0.000 0.247 315 V C 2.340 178.477 176.094 0.072 0.000 1.051 315 V CA 1.656 63.952 62.300 -0.007 0.000 1.036 315 V CB -0.805 31.006 31.823 -0.020 0.000 0.654 315 V HN 0.450 nan 8.190 nan 0.000 0.451 316 E N -0.698 119.540 120.200 0.062 0.000 2.106 316 E HA -0.221 4.127 4.350 -0.003 0.000 0.192 316 E C 2.289 178.930 176.600 0.069 0.000 0.984 316 E CA 1.527 57.968 56.400 0.069 0.000 0.806 316 E CB -0.611 29.117 29.700 0.047 0.000 0.750 316 E HN 0.669 nan 8.360 nan 0.000 0.458 317 c N 0.540 119.173 118.600 0.055 0.000 2.436 317 c HA -0.100 4.469 4.570 -0.003 0.000 0.277 317 c C 2.806 176.941 174.090 0.076 0.000 1.241 317 c CA 0.607 56.967 56.329 0.052 0.000 1.721 317 c CB -1.194 41.339 42.510 0.038 0.000 2.043 317 c HN 0.374 nan 8.230 nan 0.000 0.472 318 L N 0.519 121.800 121.223 0.097 0.000 2.081 318 L HA -0.176 4.162 4.340 -0.003 0.000 0.212 318 L C 2.889 179.911 176.870 0.253 0.000 1.080 318 L CA 2.101 57.038 54.840 0.162 0.000 0.754 318 L CB -0.737 41.403 42.059 0.135 0.000 0.893 318 L HN 0.416 nan 8.230 nan 0.000 0.433 319 R N 0.139 120.792 120.500 0.255 0.000 2.115 319 R HA -0.126 4.212 4.340 -0.003 0.000 0.230 319 R C 1.704 178.039 176.300 0.058 0.000 1.111 319 R CA 1.370 57.576 56.100 0.176 0.000 0.976 319 R CB 0.016 30.410 30.300 0.157 0.000 0.870 319 R HN 0.333 nan 8.270 nan 0.000 0.445 320 N N 0.203 118.939 118.700 0.060 0.000 2.422 320 N HA -0.012 4.727 4.740 -0.003 0.000 0.181 320 N C -0.390 175.135 175.510 0.026 0.000 1.080 320 N CA 0.469 53.537 53.050 0.030 0.000 0.893 320 N CB 0.276 38.778 38.487 0.026 0.000 0.973 320 N HN 0.019 nan 8.380 nan 0.000 0.456 321 K N 1.475 121.901 120.400 0.044 0.000 2.295 321 K HA 0.025 4.343 4.320 -0.003 0.000 0.270 321 K C 0.268 176.877 176.600 0.016 0.000 1.011 321 K CA -0.224 56.081 56.287 0.030 0.000 0.953 321 K CB 0.693 33.222 32.500 0.049 0.000 0.956 321 K HN 0.227 nan 8.250 nan 0.000 0.477 322 N N 1.996 120.684 118.700 -0.021 0.000 2.483 322 N HA -0.077 4.661 4.740 -0.003 0.000 0.264 322 N C 1.179 176.645 175.510 -0.073 0.000 1.197 322 N CA 0.001 53.007 53.050 -0.074 0.000 0.927 322 N CB 0.426 38.833 38.487 -0.134 0.000 1.065 322 N HN 0.518 nan 8.380 nan 0.000 0.461 323 Y N 3.872 124.148 120.300 -0.040 0.000 2.274 323 Y HA -0.049 4.499 4.550 -0.003 0.000 0.290 323 Y C 1.624 177.503 175.900 -0.035 0.000 1.145 323 Y CA 0.834 58.908 58.100 -0.044 0.000 1.203 323 Y CB -0.101 38.320 38.460 -0.065 0.000 0.984 323 Y HN 0.459 nan 8.280 nan 0.000 0.533 324 K N 0.742 120.847 120.400 -0.493 0.000 2.097 324 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 324 K C 2.038 178.556 176.600 -0.137 0.000 1.049 324 K CA 1.709 57.820 56.287 -0.293 0.000 0.933 324 K CB -0.265 32.004 32.500 -0.386 0.000 0.717 324 K HN 0.542 nan 8.250 nan 0.000 0.442 325 E N 1.292 121.418 120.200 -0.123 0.000 2.110 325 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 325 E C 1.976 178.554 176.600 -0.036 0.000 0.988 325 E CA 0.731 57.088 56.400 -0.071 0.000 0.804 325 E CB 0.063 29.731 29.700 -0.052 0.000 0.745 325 E HN 0.239 nan 8.360 nan 0.000 0.458 326 L N 1.025 122.247 121.223 -0.003 0.000 2.044 326 L HA -0.120 4.218 4.340 -0.003 0.000 0.205 326 L C 2.717 179.588 176.870 0.003 0.000 1.075 326 L CA 1.043 55.897 54.840 0.023 0.000 0.747 326 L CB -0.590 41.506 42.059 0.063 0.000 0.903 326 L HN 0.335 nan 8.230 nan 0.000 0.435 327 I N -2.891 117.687 120.570 0.013 0.000 2.830 327 I HA -0.195 3.974 4.170 -0.003 0.000 0.263 327 I C 2.082 178.138 176.117 -0.103 0.000 1.230 327 I CA 1.089 62.392 61.300 0.005 0.000 1.480 327 I CB -0.365 37.688 38.000 0.089 0.000 1.095 327 I HN 0.324 nan 8.210 nan 0.000 0.455 328 Q N 0.789 120.479 119.800 -0.182 0.000 2.378 328 Q HA 0.013 4.351 4.340 -0.003 0.000 0.205 328 Q C 0.435 176.346 176.000 -0.147 0.000 0.954 328 Q CA 0.433 56.041 55.803 -0.325 0.000 0.901 328 Q CB 0.215 28.804 28.738 -0.248 0.000 0.981 328 Q HN 0.572 nan 8.270 nan 0.000 0.483 329 Q N 0.497 120.267 119.800 -0.050 0.000 2.392 329 Q HA 0.075 4.413 4.340 -0.003 0.000 0.262 329 Q C -0.468 175.565 176.000 0.055 0.000 1.003 329 Q CA 0.582 56.395 55.803 0.016 0.000 0.888 329 Q CB 0.769 29.539 28.738 0.053 0.000 1.260 329 Q HN -0.030 nan 8.270 nan 0.000 0.435 330 T N 2.872 117.468 114.554 0.069 0.000 2.762 330 T HA 0.508 4.857 4.350 -0.003 0.000 0.303 330 T C 0.058 174.825 174.700 0.112 0.000 0.977 330 T CA -0.346 61.807 62.100 0.089 0.000 0.961 330 T CB -0.142 68.769 68.868 0.070 0.000 0.944 330 T HN 0.250 nan 8.240 nan 0.000 0.481 331 I N 3.347 124.005 120.570 0.147 0.000 2.405 331 I HA 0.236 4.404 4.170 -0.003 0.000 0.280 331 I C 0.468 176.636 176.117 0.085 0.000 1.027 331 I CA -0.306 61.087 61.300 0.156 0.000 1.161 331 I CB 1.370 39.520 38.000 0.251 0.000 1.300 331 I HN 0.429 nan 8.210 nan 0.000 0.463 332 T N 7.356 121.957 114.554 0.079 0.000 2.743 332 T HA 0.439 4.787 4.350 -0.003 0.000 0.293 332 T C -2.180 172.541 174.700 0.036 0.000 0.945 332 T CA -1.012 61.114 62.100 0.043 0.000 1.030 332 T CB 0.689 69.586 68.868 0.050 0.000 0.912 332 T HN 0.272 nan 8.240 nan 0.000 0.483 333 P HA 0.498 nan 4.420 nan 0.000 0.281 333 P C -0.542 176.788 177.300 0.050 0.000 1.264 333 P CA -0.806 62.251 63.100 -0.073 0.000 0.824 333 P CB 0.453 32.006 31.700 -0.245 0.000 1.092 334 A N 1.233 124.107 122.820 0.090 0.000 2.587 334 A HA 0.126 4.444 4.320 -0.003 0.000 0.233 334 A C 0.444 178.071 177.584 0.071 0.000 1.049 334 A CA 0.440 52.485 52.037 0.014 0.000 0.754 334 A CB -1.154 17.767 19.000 -0.132 0.000 0.977 334 A HN 0.571 nan 8.150 nan 0.000 0.509 335 T N 2.793 117.327 114.554 -0.034 0.000 2.891 335 T HA 0.165 4.513 4.350 -0.003 0.000 0.296 335 T C -0.001 174.721 174.700 0.036 0.000 1.025 335 T CA 1.597 63.596 62.100 -0.168 0.000 1.149 335 T CB -0.432 68.157 68.868 -0.465 0.000 1.007 335 T HN 0.766 nan 8.240 nan 0.000 0.528 336 Y N -0.314 120.116 120.300 0.217 0.000 4.490 336 Y HA -0.200 4.348 4.550 -0.003 0.000 0.233 336 Y C 0.557 176.444 175.900 -0.022 0.000 1.101 336 Y CA 0.389 58.591 58.100 0.171 0.000 2.010 336 Y CB -3.051 35.360 38.460 -0.081 0.000 1.622 336 Y HN 0.819 nan 8.280 nan 0.000 0.675 337 H N -0.671 118.532 119.070 0.221 0.000 2.869 337 H HA 0.856 5.410 4.556 -0.003 0.000 0.342 337 H C 0.294 175.668 175.328 0.077 0.000 1.250 337 H CA -0.595 55.533 56.048 0.134 0.000 1.217 337 H CB 1.614 31.418 29.762 0.070 0.000 1.917 337 H HN 0.118 nan 8.280 nan 0.000 0.586 338 I N -1.472 119.168 120.570 0.117 0.000 2.608 338 I HA 0.706 4.874 4.170 -0.003 0.000 0.295 338 I C 0.114 176.025 176.117 -0.344 0.000 1.049 338 I CA -1.097 60.169 61.300 -0.057 0.000 1.063 338 I CB 2.574 40.585 38.000 0.019 0.000 1.248 338 I HN 0.631 nan 8.210 nan 0.000 0.424 339 A N 4.531 127.016 122.820 -0.558 0.000 1.943 339 A HA 0.394 4.712 4.320 -0.003 0.000 0.213 339 A C 0.345 177.300 177.584 -1.048 0.000 1.181 339 A CA 0.835 52.155 52.037 -1.195 0.000 0.653 339 A CB -0.109 18.244 19.000 -1.078 0.000 0.833 339 A HN 0.629 nan 8.150 nan 0.000 0.451 340 F N -1.226 118.645 119.950 -0.131 0.000 2.539 340 F HA 0.636 5.162 4.527 -0.002 0.000 0.328 340 F C 0.485 176.186 175.800 -0.166 0.000 1.148 340 F CA -0.156 57.828 58.000 -0.027 0.000 0.940 340 F CB 1.960 41.018 39.000 0.097 0.000 1.194 340 F HN 0.272 nan 8.300 nan 0.000 0.438 341 G N 2.346 111.025 108.800 -0.202 0.000 2.489 341 G HA2 0.549 4.507 3.960 -0.003 0.000 0.305 341 G HA3 0.549 4.507 3.960 -0.003 0.000 0.305 341 G C -3.402 171.069 174.900 -0.714 0.000 1.311 341 G CA -1.358 43.168 45.100 -0.956 0.000 0.813 341 G HN 0.139 nan 8.290 nan 0.000 0.480 342 P HA 0.321 nan 4.420 nan 0.000 0.265 342 P C 0.083 177.210 177.300 -0.288 0.000 1.187 342 P CA 0.062 62.925 63.100 -0.394 0.000 0.766 342 P CB 1.007 32.459 31.700 -0.414 0.000 0.820 343 V N 0.744 120.560 119.914 -0.163 0.000 3.102 343 V HA 0.513 4.631 4.120 -0.003 0.000 0.312 343 V C -0.361 175.667 176.094 -0.111 0.000 1.135 343 V CA -0.978 61.224 62.300 -0.164 0.000 1.022 343 V CB 2.189 33.958 31.823 -0.089 0.000 1.056 343 V HN 0.152 nan 8.190 nan 0.000 0.436 344 I N 3.795 124.313 120.570 -0.087 0.000 2.260 344 I HA 0.273 4.441 4.170 -0.003 0.000 0.297 344 I C 0.720 176.848 176.117 0.019 0.000 1.143 344 I CA 0.080 61.378 61.300 -0.004 0.000 1.271 344 I CB 0.026 38.069 38.000 0.072 0.000 1.461 344 I HN 0.964 nan 8.210 nan 0.000 0.530 345 D N 3.380 123.790 120.400 0.017 0.000 2.350 345 D HA 0.053 4.691 4.640 -0.003 0.000 0.213 345 D C 1.429 177.761 176.300 0.053 0.000 1.031 345 D CA 0.733 54.749 54.000 0.026 0.000 0.861 345 D CB 0.492 41.298 40.800 0.009 0.000 0.926 345 D HN 0.667 nan 8.370 nan 0.000 0.520 346 G N 0.745 109.584 108.800 0.065 0.000 2.205 346 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.261 346 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.261 346 G C 0.676 175.637 174.900 0.102 0.000 0.980 346 G CA 0.754 45.899 45.100 0.075 0.000 0.632 346 G HN 0.554 nan 8.290 nan 0.000 0.533 347 D N -1.294 119.187 120.400 0.134 0.000 3.208 347 D HA 0.223 4.862 4.640 -0.003 0.000 0.281 347 D C 2.399 178.862 176.300 0.271 0.000 1.328 347 D CA 1.197 55.325 54.000 0.214 0.000 1.102 347 D CB -0.182 40.761 40.800 0.238 0.000 1.267 347 D HN 0.245 nan 8.370 nan 0.000 0.405 348 V N 1.083 121.151 119.914 0.256 0.000 2.244 348 V HA 0.015 4.134 4.120 -0.003 0.000 0.244 348 V C 0.861 177.046 176.094 0.151 0.000 1.042 348 V CA 0.889 63.339 62.300 0.250 0.000 1.006 348 V CB -0.187 31.689 31.823 0.090 0.000 0.641 348 V HN 0.300 nan 8.190 nan 0.000 0.446 349 I N 2.037 122.666 120.570 0.098 0.000 2.371 349 I HA 0.277 4.445 4.170 -0.003 0.000 0.282 349 I C -1.851 174.318 176.117 0.085 0.000 1.031 349 I CA -2.478 58.869 61.300 0.079 0.000 1.180 349 I CB 0.970 38.992 38.000 0.037 0.000 1.336 349 I HN 0.191 nan 8.210 nan 0.000 0.467 350 P HA 0.097 nan 4.420 nan 0.000 0.240 350 P C 0.092 177.438 177.300 0.078 0.000 1.190 350 P CA 0.845 64.001 63.100 0.093 0.000 0.781 350 P CB 1.111 32.870 31.700 0.099 0.000 0.931 351 D N -1.442 119.007 120.400 0.082 0.000 2.725 351 D HA 0.088 4.726 4.640 -0.003 0.000 0.292 351 D C -1.446 174.917 176.300 0.105 0.000 1.288 351 D CA -0.546 53.505 54.000 0.084 0.000 0.784 351 D CB 0.825 41.666 40.800 0.067 0.000 1.308 351 D HN -0.305 nan 8.370 nan 0.000 0.429 352 D N 0.935 121.410 120.400 0.124 0.000 2.531 352 D HA 0.043 4.681 4.640 -0.003 0.000 0.239 352 D C -1.494 174.877 176.300 0.118 0.000 1.144 352 D CA -0.911 53.186 54.000 0.161 0.000 0.869 352 D CB 1.233 42.102 40.800 0.114 0.000 1.160 352 D HN 0.011 nan 8.370 nan 0.000 0.484 353 P HA -0.201 nan 4.420 nan 0.000 0.216 353 P C 1.229 178.576 177.300 0.079 0.000 1.150 353 P CA 1.253 64.406 63.100 0.089 0.000 0.843 353 P CB 0.219 31.963 31.700 0.074 0.000 0.787 354 Q N 0.033 119.879 119.800 0.075 0.000 2.061 354 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 354 Q C 2.059 178.102 176.000 0.072 0.000 0.984 354 Q CA 1.668 57.509 55.803 0.062 0.000 0.846 354 Q CB -1.131 27.633 28.738 0.042 0.000 0.902 354 Q HN 0.196 nan 8.270 nan 0.000 0.421 355 I N -0.387 120.223 120.570 0.066 0.000 2.163 355 I HA -0.276 3.893 4.170 -0.003 0.000 0.240 355 I C 2.114 178.274 176.117 0.072 0.000 1.081 355 I CA 0.948 62.285 61.300 0.062 0.000 1.353 355 I CB -0.308 37.720 38.000 0.048 0.000 1.054 355 I HN 0.224 nan 8.210 nan 0.000 0.407 356 L N -0.339 120.932 121.223 0.081 0.000 2.042 356 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 356 L C 2.622 179.577 176.870 0.142 0.000 1.076 356 L CA 1.586 56.481 54.840 0.093 0.000 0.749 356 L CB -0.442 41.684 42.059 0.112 0.000 0.893 356 L HN 0.317 nan 8.230 nan 0.000 0.432 357 M N -1.013 118.683 119.600 0.160 0.000 2.193 357 M HA -0.156 4.322 4.480 -0.003 0.000 0.265 357 M C 2.140 178.599 176.300 0.265 0.000 1.071 357 M CA 1.420 56.868 55.300 0.247 0.000 1.140 357 M CB -0.224 32.433 32.600 0.095 0.000 1.369 357 M HN 0.161 nan 8.290 nan 0.000 0.423 358 E N 0.323 120.633 120.200 0.184 0.000 2.097 358 E HA -0.257 4.091 4.350 -0.003 0.000 0.196 358 E C 1.657 178.393 176.600 0.226 0.000 1.000 358 E CA 1.262 57.783 56.400 0.201 0.000 0.804 358 E CB -0.073 29.703 29.700 0.127 0.000 0.740 358 E HN 0.589 nan 8.360 nan 0.000 0.454 359 Q N -1.114 118.742 119.800 0.095 0.000 2.360 359 Q HA 0.103 4.442 4.340 -0.003 0.000 0.202 359 Q C 0.748 176.569 176.000 -0.298 0.000 0.915 359 Q CA 0.363 56.170 55.803 0.008 0.000 0.943 359 Q CB 1.084 29.818 28.738 -0.007 0.000 1.064 359 Q HN 0.386 nan 8.270 nan 0.000 0.511 360 G N 1.605 110.002 108.800 -0.671 0.000 2.147 360 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.244 360 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.244 360 G C -0.143 174.056 174.900 -1.169 0.000 1.005 360 G CA -0.152 43.890 45.100 -1.764 0.000 0.713 360 G HN 0.255 nan 8.290 nan 0.000 0.515 361 E N 0.080 119.985 120.200 -0.492 0.000 2.110 361 E HA 0.461 4.810 4.350 -0.003 0.000 0.300 361 E C 0.145 176.730 176.600 -0.026 0.000 1.278 361 E CA 0.124 56.380 56.400 -0.241 0.000 1.365 361 E CB -0.554 29.102 29.700 -0.074 0.000 1.283 361 E HN 0.705 nan 8.360 nan 0.000 0.490 362 F N -1.752 118.127 119.950 -0.119 0.000 2.693 362 F HA 0.456 4.981 4.527 -0.003 0.000 0.309 362 F C -0.643 175.136 175.800 -0.035 0.000 1.129 362 F CA -1.326 56.672 58.000 -0.004 0.000 0.948 362 F CB 0.733 39.761 39.000 0.048 0.000 1.315 362 F HN -0.182 nan 8.300 nan 0.000 0.447 363 L N 1.962 123.281 121.223 0.160 0.000 2.490 363 L HA 0.309 4.647 4.340 -0.003 0.000 0.245 363 L C 0.219 177.006 176.870 -0.138 0.000 1.185 363 L CA -1.035 53.718 54.840 -0.146 0.000 0.813 363 L CB 0.525 42.359 42.059 -0.375 0.000 1.233 363 L HN 0.795 nan 8.230 nan 0.000 0.489 364 N N 0.156 118.684 118.700 -0.286 0.000 2.719 364 N HA 0.116 4.855 4.740 -0.003 0.000 0.243 364 N C -1.405 174.026 175.510 -0.132 0.000 1.104 364 N CA -0.255 52.754 53.050 -0.068 0.000 0.981 364 N CB 0.014 38.473 38.487 -0.045 0.000 1.290 364 N HN 0.309 nan 8.380 nan 0.000 0.513 365 Y N 0.176 120.622 120.300 0.243 0.000 2.323 365 Y HA 0.201 4.749 4.550 -0.003 0.000 0.331 365 Y C 0.601 176.596 175.900 0.159 0.000 1.092 365 Y CA -0.830 57.382 58.100 0.187 0.000 1.150 365 Y CB 0.827 39.436 38.460 0.249 0.000 1.200 365 Y HN 0.280 nan 8.280 nan 0.000 0.472 366 D N 3.379 123.928 120.400 0.248 0.000 2.472 366 D HA 0.097 4.735 4.640 -0.003 0.000 0.248 366 D C -0.613 175.923 176.300 0.394 0.000 1.174 366 D CA 0.750 54.887 54.000 0.228 0.000 0.883 366 D CB 0.800 41.584 40.800 -0.027 0.000 1.149 366 D HN 0.222 nan 8.370 nan 0.000 0.488 367 I N 2.466 123.242 120.570 0.343 0.000 2.465 367 I HA 0.329 4.498 4.170 -0.003 0.000 0.291 367 I C -0.036 176.079 176.117 -0.003 0.000 1.014 367 I CA -0.615 60.769 61.300 0.140 0.000 1.093 367 I CB 1.828 39.688 38.000 -0.234 0.000 1.267 367 I HN 0.244 nan 8.210 nan 0.000 0.431 368 M N 8.370 127.786 119.600 -0.307 0.000 2.321 368 M HA 0.817 5.295 4.480 -0.003 0.000 0.315 368 M C -1.905 174.214 176.300 -0.301 0.000 1.052 368 M CA -0.511 54.478 55.300 -0.517 0.000 0.936 368 M CB 1.625 33.461 32.600 -1.274 0.000 1.639 368 M HN 0.571 nan 8.290 nan 0.000 0.433 369 L N 1.935 123.022 121.223 -0.227 0.000 2.479 369 L HA 1.153 5.491 4.340 -0.003 0.000 0.255 369 L C -0.931 175.406 176.870 -0.890 0.000 1.026 369 L CA -0.605 54.045 54.840 -0.317 0.000 0.842 369 L CB 2.039 43.966 42.059 -0.220 0.000 1.444 369 L HN 0.822 nan 8.230 nan 0.000 0.409 370 G N 0.078 108.178 108.800 -1.167 0.000 2.342 370 G HA2 0.578 4.537 3.960 -0.003 0.000 0.297 370 G HA3 0.578 4.537 3.960 -0.003 0.000 0.297 370 G C -1.624 172.691 174.900 -0.976 0.000 1.313 370 G CA -0.001 43.902 45.100 -1.994 0.000 0.830 370 G HN 1.530 nan 8.290 nan 0.000 0.506 371 V N -2.363 117.142 119.914 -0.683 0.000 3.114 371 V HA 0.834 4.952 4.120 -0.003 0.000 0.308 371 V C -1.177 174.942 176.094 0.043 0.000 1.168 371 V CA -1.454 60.758 62.300 -0.146 0.000 1.015 371 V CB 1.944 33.773 31.823 0.011 0.000 1.050 371 V HN 0.716 nan 8.190 nan 0.000 0.433 372 N N 1.597 120.328 118.700 0.051 0.000 2.492 372 N HA 0.337 5.076 4.740 -0.003 0.000 0.289 372 N C 0.718 176.202 175.510 -0.045 0.000 1.133 372 N CA -0.226 52.875 53.050 0.085 0.000 0.961 372 N CB 1.653 40.169 38.487 0.048 0.000 1.186 372 N HN 0.984 nan 8.380 nan 0.000 0.493 373 Q N 0.902 120.572 119.800 -0.215 0.000 2.061 373 Q HA -0.081 4.257 4.340 -0.003 0.000 0.204 373 Q C 0.315 176.224 176.000 -0.151 0.000 0.984 373 Q CA 1.696 57.264 55.803 -0.392 0.000 0.846 373 Q CB -0.146 28.028 28.738 -0.939 0.000 0.902 373 Q HN 0.775 nan 8.270 nan 0.000 0.421 374 G N -0.080 108.630 108.800 -0.151 0.000 4.959 374 G HA2 0.113 4.071 3.960 -0.003 0.000 0.297 374 G HA3 0.113 4.071 3.960 -0.003 0.000 0.297 374 G C 0.117 174.940 174.900 -0.128 0.000 1.351 374 G CA -0.397 44.656 45.100 -0.079 0.000 1.016 374 G HN 0.187 nan 8.290 nan 0.000 0.592 375 E N 0.957 120.992 120.200 -0.275 0.000 2.136 375 E HA -0.180 4.168 4.350 -0.003 0.000 0.208 375 E C 2.228 178.559 176.600 -0.449 0.000 1.035 375 E CA 1.602 57.635 56.400 -0.611 0.000 0.838 375 E CB -0.139 28.672 29.700 -1.482 0.000 0.748 375 E HN 0.423 nan 8.360 nan 0.000 0.459 376 G N 1.101 109.815 108.800 -0.145 0.000 3.279 376 G HA2 0.045 4.003 3.960 -0.003 0.000 0.230 376 G HA3 0.045 4.003 3.960 -0.003 0.000 0.230 376 G C 1.285 176.384 174.900 0.333 0.000 1.230 376 G CA -0.128 45.152 45.100 0.300 0.000 0.891 376 G HN 0.106 nan 8.290 nan 0.000 0.518 377 L N 0.647 121.979 121.223 0.183 0.000 2.064 377 L HA -0.179 4.159 4.340 -0.003 0.000 0.216 377 L C 2.497 179.522 176.870 0.258 0.000 1.077 377 L CA 2.013 56.978 54.840 0.208 0.000 0.766 377 L CB -0.298 41.815 42.059 0.091 0.000 0.890 377 L HN 0.223 nan 8.230 nan 0.000 0.435 378 K N -1.728 118.812 120.400 0.233 0.000 2.362 378 K HA -0.176 4.143 4.320 -0.003 0.000 0.200 378 K C 1.944 178.679 176.600 0.225 0.000 1.046 378 K CA 1.127 57.540 56.287 0.210 0.000 0.952 378 K CB -0.358 32.212 32.500 0.117 0.000 0.753 378 K HN 0.307 nan 8.250 nan 0.000 0.466 379 F N 1.226 121.202 119.950 0.044 0.000 2.250 379 F HA -0.161 4.364 4.527 -0.003 0.000 0.301 379 F C 1.588 177.379 175.800 -0.014 0.000 1.077 379 F CA 0.985 58.902 58.000 -0.138 0.000 1.348 379 F CB 0.147 38.991 39.000 -0.261 0.000 1.040 379 F HN -0.162 nan 8.300 nan 0.000 0.509 380 V N -2.660 117.319 119.914 0.107 0.000 3.444 380 V HA 0.201 4.319 4.120 -0.003 0.000 0.308 380 V C -0.022 176.130 176.094 0.097 0.000 1.371 380 V CA -0.454 61.877 62.300 0.052 0.000 1.141 380 V CB -1.125 30.776 31.823 0.129 0.000 1.037 380 V HN -0.099 nan 8.190 nan 0.000 0.433 381 D N 2.459 122.928 120.400 0.115 0.000 2.583 381 D HA 0.340 4.978 4.640 -0.003 0.000 0.232 381 D C 1.542 177.884 176.300 0.069 0.000 1.128 381 D CA 2.181 56.256 54.000 0.125 0.000 0.859 381 D CB 0.672 41.559 40.800 0.145 0.000 1.169 381 D HN 0.646 nan 8.370 nan 0.000 0.481 382 G N 2.166 111.014 108.800 0.080 0.000 2.212 382 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.266 382 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.266 382 G C 0.898 175.820 174.900 0.036 0.000 0.978 382 G CA 0.580 45.711 45.100 0.050 0.000 0.632 382 G HN 0.687 nan 8.290 nan 0.000 0.537 383 I N -2.150 118.440 120.570 0.035 0.000 4.147 383 I HA 0.591 4.759 4.170 -0.003 0.000 0.329 383 I C 0.105 176.223 176.117 0.001 0.000 1.424 383 I CA -0.593 60.716 61.300 0.015 0.000 1.127 383 I CB 0.838 38.843 38.000 0.009 0.000 1.128 383 I HN -0.077 nan 8.210 nan 0.000 0.417 384 V N 4.119 124.043 119.914 0.016 0.000 2.383 384 V HA 0.237 4.355 4.120 -0.003 0.000 0.275 384 V C -0.102 175.992 176.094 0.000 0.000 1.036 384 V CA -0.468 61.811 62.300 -0.035 0.000 0.889 384 V CB 1.071 32.873 31.823 -0.035 0.000 0.985 384 V HN 0.424 nan 8.190 nan 0.000 0.459 385 D N 3.736 124.116 120.400 -0.034 0.000 2.478 385 D HA 0.094 4.733 4.640 -0.003 0.000 0.269 385 D C 0.986 177.290 176.300 0.008 0.000 1.232 385 D CA -0.643 53.352 54.000 -0.008 0.000 1.059 385 D CB 0.378 41.166 40.800 -0.021 0.000 1.104 385 D HN 0.214 nan 8.370 nan 0.000 0.566 386 N N -0.489 118.220 118.700 0.016 0.000 2.192 386 N HA -0.141 4.597 4.740 -0.003 0.000 0.188 386 N C 0.492 176.018 175.510 0.026 0.000 1.013 386 N CA 0.972 54.040 53.050 0.030 0.000 0.863 386 N CB 0.060 38.559 38.487 0.020 0.000 0.990 386 N HN 0.486 nan 8.380 nan 0.000 0.430 387 E N 0.913 121.110 120.200 -0.004 0.000 2.419 387 E HA 0.027 4.375 4.350 -0.003 0.000 0.190 387 E C -0.502 176.063 176.600 -0.057 0.000 1.040 387 E CA -0.076 56.315 56.400 -0.015 0.000 0.900 387 E CB 0.013 29.700 29.700 -0.023 0.000 1.054 387 E HN 0.137 nan 8.360 nan 0.000 0.462 388 D N 0.075 120.422 120.400 -0.089 0.000 2.870 388 D HA -0.150 4.488 4.640 -0.003 0.000 0.228 388 D C 0.412 176.498 176.300 -0.357 0.000 1.147 388 D CA 1.481 55.308 54.000 -0.289 0.000 0.757 388 D CB -1.450 39.187 40.800 -0.271 0.000 1.091 388 D HN 0.366 nan 8.370 nan 0.000 0.429 389 G N -1.423 107.248 108.800 -0.216 0.000 2.537 389 G HA2 0.677 4.635 3.960 -0.003 0.000 0.308 389 G HA3 0.677 4.635 3.960 -0.003 0.000 0.308 389 G C -0.638 174.180 174.900 -0.137 0.000 1.237 389 G CA -0.582 44.412 45.100 -0.177 0.000 0.968 389 G HN 0.124 nan 8.290 nan 0.000 0.481 390 V N 0.626 120.479 119.914 -0.101 0.000 2.604 390 V HA 0.561 4.679 4.120 -0.003 0.000 0.305 390 V C 0.678 176.761 176.094 -0.019 0.000 1.043 390 V CA -0.668 61.607 62.300 -0.041 0.000 0.888 390 V CB 1.735 33.560 31.823 0.003 0.000 0.995 390 V HN 1.099 nan 8.190 nan 0.000 0.429 391 T N 2.436 116.991 114.554 0.003 0.000 2.868 391 T HA 0.284 4.633 4.350 -0.003 0.000 0.292 391 T C -1.816 172.912 174.700 0.046 0.000 1.028 391 T CA -1.515 60.588 62.100 0.005 0.000 1.059 391 T CB 1.353 70.223 68.868 0.005 0.000 0.991 391 T HN 0.425 nan 8.240 nan 0.000 0.531 392 P HA -0.083 nan 4.420 nan 0.000 0.216 392 P C 1.114 178.503 177.300 0.147 0.000 1.150 392 P CA 0.991 64.127 63.100 0.059 0.000 0.837 392 P CB -0.108 31.597 31.700 0.008 0.000 0.786 393 N N -0.636 118.121 118.700 0.095 0.000 2.166 393 N HA -0.136 4.603 4.740 -0.003 0.000 0.186 393 N C 1.304 176.898 175.510 0.140 0.000 1.019 393 N CA 1.278 54.387 53.050 0.099 0.000 0.856 393 N CB -1.032 37.474 38.487 0.032 0.000 0.993 393 N HN 0.157 nan 8.380 nan 0.000 0.426 394 D N -0.400 120.075 120.400 0.126 0.000 2.194 394 D HA -0.045 4.593 4.640 -0.003 0.000 0.204 394 D C 1.569 177.985 176.300 0.193 0.000 0.964 394 D CA 0.230 54.318 54.000 0.147 0.000 0.846 394 D CB -0.264 40.584 40.800 0.080 0.000 0.962 394 D HN 0.184 nan 8.370 nan 0.000 0.490 395 F N 2.015 121.996 119.950 0.053 0.000 2.075 395 F HA -0.196 4.329 4.527 -0.003 0.000 0.297 395 F C 1.745 177.596 175.800 0.086 0.000 1.113 395 F CA 1.448 59.477 58.000 0.048 0.000 1.218 395 F CB 0.040 39.051 39.000 0.018 0.000 0.984 395 F HN -0.203 nan 8.300 nan 0.000 0.472 396 D N 0.020 120.584 120.400 0.274 0.000 2.104 396 D HA -0.241 4.397 4.640 -0.003 0.000 0.194 396 D C 2.070 178.448 176.300 0.130 0.000 0.994 396 D CA 1.533 55.642 54.000 0.182 0.000 0.830 396 D CB -0.891 40.043 40.800 0.223 0.000 0.959 396 D HN 0.353 nan 8.370 nan 0.000 0.452 397 F N 1.203 121.157 119.950 0.007 0.000 2.171 397 F HA -0.171 4.355 4.527 -0.003 0.000 0.300 397 F C 2.520 178.295 175.800 -0.041 0.000 1.090 397 F CA 1.354 59.349 58.000 -0.009 0.000 1.293 397 F CB -0.301 38.692 39.000 -0.012 0.000 1.013 397 F HN -0.127 nan 8.300 nan 0.000 0.486 398 S N -0.611 115.048 115.700 -0.068 0.000 2.371 398 S HA -0.111 4.357 4.470 -0.003 0.000 0.224 398 S C 2.104 176.627 174.600 -0.129 0.000 1.029 398 S CA 1.483 59.552 58.200 -0.218 0.000 0.978 398 S CB -0.715 62.342 63.200 -0.237 0.000 0.833 398 S HN 0.156 nan 8.310 nan 0.000 0.466 399 V N 1.320 121.137 119.914 -0.161 0.000 2.427 399 V HA -0.076 4.042 4.120 -0.003 0.000 0.248 399 V C 2.762 178.903 176.094 0.079 0.000 1.051 399 V CA 1.942 64.201 62.300 -0.068 0.000 1.048 399 V CB -1.070 30.620 31.823 -0.222 0.000 0.666 399 V HN 0.610 nan 8.190 nan 0.000 0.456 400 S N 0.618 116.313 115.700 -0.008 0.000 2.356 400 S HA -0.220 4.248 4.470 -0.003 0.000 0.223 400 S C 1.924 176.495 174.600 -0.047 0.000 1.032 400 S CA 1.950 60.147 58.200 -0.005 0.000 1.005 400 S CB -0.412 62.769 63.200 -0.032 0.000 0.867 400 S HN 0.655 nan 8.310 nan 0.000 0.449 401 N N 0.538 119.122 118.700 -0.192 0.000 2.244 401 N HA -0.034 4.705 4.740 -0.003 0.000 0.183 401 N C 1.404 176.926 175.510 0.019 0.000 1.016 401 N CA 1.034 53.963 53.050 -0.201 0.000 0.866 401 N CB -0.733 37.499 38.487 -0.424 0.000 0.980 401 N HN 0.551 nan 8.380 nan 0.000 0.430 402 F N 1.815 121.778 119.950 0.022 0.000 2.069 402 F HA -0.215 4.310 4.527 -0.003 0.000 0.298 402 F C 2.106 177.985 175.800 0.132 0.000 1.113 402 F CA 1.188 59.293 58.000 0.175 0.000 1.214 402 F CB -0.333 38.807 39.000 0.234 0.000 0.978 402 F HN -0.209 nan 8.300 nan 0.000 0.474 403 V N 0.716 120.816 119.914 0.310 0.000 2.332 403 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 403 V C 2.022 178.132 176.094 0.027 0.000 1.055 403 V CA 2.264 64.696 62.300 0.221 0.000 1.038 403 V CB -0.777 31.183 31.823 0.229 0.000 0.651 403 V HN 0.337 nan 8.190 nan 0.000 0.450 404 D N -0.001 120.386 120.400 -0.020 0.000 2.144 404 D HA -0.137 4.501 4.640 -0.003 0.000 0.199 404 D C 1.996 178.206 176.300 -0.150 0.000 0.984 404 D CA 1.453 55.401 54.000 -0.086 0.000 0.834 404 D CB -0.402 40.345 40.800 -0.087 0.000 0.955 404 D HN 0.574 nan 8.370 nan 0.000 0.465 405 N N -0.640 117.961 118.700 -0.164 0.000 2.333 405 N HA 0.086 4.825 4.740 -0.003 0.000 0.178 405 N C 1.451 176.825 175.510 -0.225 0.000 1.018 405 N CA 0.318 53.254 53.050 -0.191 0.000 0.882 405 N CB 0.383 38.747 38.487 -0.206 0.000 0.984 405 N HN 0.065 nan 8.380 nan 0.000 0.434 406 L N -1.308 119.677 121.223 -0.397 0.000 2.701 406 L HA 0.200 4.539 4.340 -0.003 0.000 0.238 406 L C -0.340 175.941 176.870 -0.982 0.000 1.106 406 L CA 0.203 54.644 54.840 -0.665 0.000 0.898 406 L CB 0.622 42.067 42.059 -1.024 0.000 1.188 406 L HN 0.159 nan 8.230 nan 0.000 0.508 407 Y N -0.823 119.251 120.300 -0.377 0.000 2.720 407 Y HA 0.337 4.885 4.550 -0.003 0.000 0.264 407 Y C 1.115 176.624 175.900 -0.652 0.000 0.989 407 Y CA -0.814 56.996 58.100 -0.483 0.000 1.100 407 Y CB 0.606 38.991 38.460 -0.125 0.000 1.196 407 Y HN -0.075 nan 8.280 nan 0.000 0.631 408 G N 0.541 108.985 108.800 -0.593 0.000 3.197 408 G HA2 0.122 4.080 3.960 -0.003 0.000 0.257 408 G HA3 0.122 4.080 3.960 -0.003 0.000 0.257 408 G C -0.466 174.215 174.900 -0.365 0.000 0.835 408 G CA 0.167 45.048 45.100 -0.366 0.000 2.001 408 G HN 0.155 nan 8.290 nan 0.000 0.625 409 Y N 0.184 120.462 120.300 -0.037 0.000 2.326 409 Y HA 0.283 4.832 4.550 -0.002 0.000 0.324 409 Y C -0.581 175.304 175.900 -0.025 0.000 1.291 409 Y CA -2.330 55.733 58.100 -0.062 0.000 1.348 409 Y CB 0.446 38.805 38.460 -0.169 0.000 1.294 409 Y HN 0.093 nan 8.280 nan 0.000 0.525 410 P HA -0.229 nan 4.420 nan 0.000 0.219 410 P C 0.156 177.510 177.300 0.090 0.000 1.161 410 P CA 1.969 65.131 63.100 0.104 0.000 0.909 410 P CB 0.427 32.183 31.700 0.093 0.000 0.793 411 E N -5.092 115.172 120.200 0.107 0.000 2.166 411 E HA 0.488 4.836 4.350 -0.003 0.000 0.223 411 E C 0.307 176.968 176.600 0.102 0.000 1.174 411 E CA 0.132 56.587 56.400 0.091 0.000 0.901 411 E CB -0.008 29.732 29.700 0.066 0.000 1.893 411 E HN 0.061 nan 8.360 nan 0.000 0.487 412 G N 0.349 109.199 108.800 0.083 0.000 2.179 412 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.260 412 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.260 412 G C 0.762 175.713 174.900 0.085 0.000 0.977 412 G CA 0.990 46.140 45.100 0.082 0.000 0.641 412 G HN 0.296 nan 8.290 nan 0.000 0.533 413 K N 0.151 120.603 120.400 0.086 0.000 2.076 413 K HA 0.075 4.393 4.320 -0.003 0.000 0.204 413 K C 2.054 178.705 176.600 0.085 0.000 1.051 413 K CA 1.353 57.693 56.287 0.087 0.000 0.949 413 K CB -0.117 32.428 32.500 0.075 0.000 0.726 413 K HN 0.386 nan 8.250 nan 0.000 0.443 414 D N 0.198 120.643 120.400 0.076 0.000 2.104 414 D HA -0.161 4.477 4.640 -0.003 0.000 0.194 414 D C 1.825 178.175 176.300 0.083 0.000 0.994 414 D CA 1.348 55.394 54.000 0.077 0.000 0.830 414 D CB -0.886 39.953 40.800 0.065 0.000 0.959 414 D HN 0.014 nan 8.370 nan 0.000 0.452 415 T N 0.883 115.482 114.554 0.074 0.000 2.665 415 T HA -0.156 4.193 4.350 -0.003 0.000 0.268 415 T C 1.774 176.528 174.700 0.091 0.000 1.035 415 T CA 0.917 63.060 62.100 0.071 0.000 1.151 415 T CB -0.395 68.508 68.868 0.058 0.000 0.862 415 T HN 0.022 nan 8.240 nan 0.000 0.438 416 L N 1.236 122.513 121.223 0.090 0.000 2.056 416 L HA 0.069 4.407 4.340 -0.003 0.000 0.207 416 L C 2.444 179.405 176.870 0.151 0.000 1.078 416 L CA 1.767 56.666 54.840 0.098 0.000 0.749 416 L CB -0.708 41.383 42.059 0.054 0.000 0.901 416 L HN 0.112 nan 8.230 nan 0.000 0.433 417 R N -0.758 119.828 120.500 0.144 0.000 2.070 417 R HA -0.160 4.178 4.340 -0.003 0.000 0.233 417 R C 2.086 178.490 176.300 0.173 0.000 1.137 417 R CA 1.489 57.684 56.100 0.159 0.000 0.945 417 R CB -0.129 30.250 30.300 0.132 0.000 0.845 417 R HN 0.326 nan 8.270 nan 0.000 0.430 418 E N -0.069 120.227 120.200 0.160 0.000 2.110 418 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 418 E C 1.952 178.684 176.600 0.220 0.000 0.988 418 E CA 1.771 58.279 56.400 0.180 0.000 0.804 418 E CB -0.400 29.380 29.700 0.134 0.000 0.745 418 E HN 0.397 nan 8.360 nan 0.000 0.458 419 T N 1.306 115.978 114.554 0.196 0.000 2.777 419 T HA -0.038 4.310 4.350 -0.003 0.000 0.266 419 T C 2.135 176.978 174.700 0.238 0.000 1.040 419 T CA 0.829 63.063 62.100 0.223 0.000 1.141 419 T CB -0.155 68.851 68.868 0.230 0.000 0.868 419 T HN 0.106 nan 8.240 nan 0.000 0.444 420 I N 0.794 121.517 120.570 0.255 0.000 2.179 420 I HA -0.178 3.990 4.170 -0.003 0.000 0.242 420 I C 2.565 178.829 176.117 0.243 0.000 1.088 420 I CA 1.319 62.748 61.300 0.215 0.000 1.357 420 I CB -0.299 37.854 38.000 0.256 0.000 1.051 420 I HN 0.185 nan 8.210 nan 0.000 0.409 421 K N 0.321 120.888 120.400 0.277 0.000 2.063 421 K HA -0.240 4.079 4.320 -0.003 0.000 0.208 421 K C 2.154 179.007 176.600 0.421 0.000 1.048 421 K CA 1.861 58.404 56.287 0.426 0.000 0.928 421 K CB -0.416 32.357 32.500 0.455 0.000 0.713 421 K HN 0.212 nan 8.250 nan 0.000 0.442 422 F N 1.683 121.798 119.950 0.274 0.000 2.102 422 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 422 F C 2.156 178.114 175.800 0.264 0.000 1.105 422 F CA 1.371 59.591 58.000 0.366 0.000 1.239 422 F CB -0.100 39.035 39.000 0.225 0.000 0.991 422 F HN -0.095 nan 8.300 nan 0.000 0.474 423 M N -0.798 118.805 119.600 0.004 0.000 2.149 423 M HA -0.217 4.261 4.480 -0.003 0.000 0.261 423 M C 1.089 177.091 176.300 -0.498 0.000 1.064 423 M CA 1.578 56.637 55.300 -0.401 0.000 1.102 423 M CB -1.464 30.654 32.600 -0.805 0.000 1.369 423 M HN 0.250 nan 8.290 nan 0.000 0.408 424 Y N -0.142 120.083 120.300 -0.126 0.000 2.746 424 Y HA 0.186 4.734 4.550 -0.003 0.000 0.312 424 Y C 0.188 176.041 175.900 -0.078 0.000 1.117 424 Y CA -0.251 57.831 58.100 -0.030 0.000 1.324 424 Y CB 0.015 38.531 38.460 0.094 0.000 1.173 424 Y HN -0.064 nan 8.280 nan 0.000 0.529 425 T N 0.101 114.461 114.554 -0.323 0.000 2.792 425 T HA 0.068 4.416 4.350 -0.003 0.000 0.280 425 T C -0.711 173.447 174.700 -0.903 0.000 0.990 425 T CA -0.765 60.881 62.100 -0.756 0.000 0.960 425 T CB 1.097 69.198 68.868 -1.277 0.000 0.939 425 T HN 0.028 nan 8.240 nan 0.000 0.439 426 D N 2.127 122.144 120.400 -0.639 0.000 2.416 426 D HA 0.069 4.708 4.640 -0.003 0.000 0.240 426 D C 0.197 176.209 176.300 -0.480 0.000 1.250 426 D CA -0.531 53.209 54.000 -0.434 0.000 0.967 426 D CB 0.262 40.913 40.800 -0.249 0.000 1.059 426 D HN 0.616 nan 8.370 nan 0.000 0.512 427 W N 2.588 123.781 121.300 -0.178 0.000 2.632 427 W HA -0.024 4.634 4.660 -0.003 0.000 0.248 427 W C 2.034 178.503 176.519 -0.084 0.000 1.259 427 W CA 0.235 57.500 57.345 -0.134 0.000 1.288 427 W CB 0.138 29.514 29.460 -0.140 0.000 1.136 427 W HN 0.539 nan 8.180 nan 0.000 0.640 428 A N -0.735 122.118 122.820 0.056 0.000 2.275 428 A HA 0.060 4.378 4.320 -0.003 0.000 0.212 428 A C 0.392 177.969 177.584 -0.011 0.000 1.201 428 A CA 0.833 52.891 52.037 0.034 0.000 0.843 428 A CB 0.091 19.104 19.000 0.022 0.000 0.873 428 A HN 0.073 nan 8.150 nan 0.000 0.492 429 D N -0.592 119.770 120.400 -0.064 0.000 3.671 429 D HA 0.043 4.681 4.640 -0.003 0.000 0.291 429 D C 0.729 176.938 176.300 -0.151 0.000 1.373 429 D CA 0.049 53.999 54.000 -0.083 0.000 0.753 429 D CB -0.292 40.464 40.800 -0.072 0.000 1.338 429 D HN 0.398 nan 8.370 nan 0.000 0.690 430 K N -0.435 119.863 120.400 -0.170 0.000 2.525 430 K HA 0.095 4.413 4.320 -0.003 0.000 0.192 430 K C 0.733 177.198 176.600 -0.225 0.000 1.029 430 K CA 0.609 56.722 56.287 -0.289 0.000 1.029 430 K CB 0.435 32.748 32.500 -0.312 0.000 0.814 430 K HN -0.008 nan 8.250 nan 0.000 0.503 431 E N 0.946 121.061 120.200 -0.140 0.000 2.472 431 E HA -0.002 4.346 4.350 -0.003 0.000 0.196 431 E C -0.224 176.310 176.600 -0.110 0.000 1.033 431 E CA -0.015 56.318 56.400 -0.111 0.000 0.886 431 E CB 0.053 29.714 29.700 -0.065 0.000 0.944 431 E HN 0.255 nan 8.360 nan 0.000 0.492 432 N N 2.610 121.238 118.700 -0.120 0.000 2.401 432 N HA 0.039 4.777 4.740 -0.003 0.000 0.255 432 N C -1.911 173.530 175.510 -0.116 0.000 1.110 432 N CA -1.768 51.222 53.050 -0.100 0.000 0.949 432 N CB 1.497 39.932 38.487 -0.087 0.000 1.110 432 N HN -0.210 nan 8.380 nan 0.000 0.490 433 P HA -0.053 nan 4.420 nan 0.000 0.219 433 P C 0.624 177.852 177.300 -0.120 0.000 1.150 433 P CA 1.127 64.163 63.100 -0.107 0.000 0.814 433 P CB 0.426 32.073 31.700 -0.088 0.000 0.787 434 E N -0.719 119.411 120.200 -0.117 0.000 2.110 434 E HA -0.114 4.235 4.350 -0.003 0.000 0.193 434 E C 1.703 178.239 176.600 -0.106 0.000 0.988 434 E CA 1.415 57.734 56.400 -0.135 0.000 0.804 434 E CB -0.714 28.927 29.700 -0.099 0.000 0.745 434 E HN 0.260 nan 8.360 nan 0.000 0.458 435 T N 0.650 115.151 114.554 -0.088 0.000 2.904 435 T HA -0.094 4.254 4.350 -0.003 0.000 0.267 435 T C 1.796 176.451 174.700 -0.075 0.000 1.059 435 T CA 0.696 62.752 62.100 -0.073 0.000 1.137 435 T CB -0.064 68.749 68.868 -0.092 0.000 0.879 435 T HN 0.089 nan 8.240 nan 0.000 0.467 436 R N 0.821 121.253 120.500 -0.113 0.000 2.091 436 R HA -0.044 4.295 4.340 -0.003 0.000 0.238 436 R C 2.672 179.000 176.300 0.047 0.000 1.136 436 R CA 1.235 57.281 56.100 -0.091 0.000 0.959 436 R CB -0.110 30.098 30.300 -0.153 0.000 0.856 436 R HN 0.242 nan 8.270 nan 0.000 0.437 437 R N 0.946 121.428 120.500 -0.031 0.000 2.070 437 R HA -0.159 4.179 4.340 -0.003 0.000 0.233 437 R C 1.866 178.179 176.300 0.022 0.000 1.137 437 R CA 1.892 57.959 56.100 -0.055 0.000 0.945 437 R CB -0.074 30.068 30.300 -0.263 0.000 0.845 437 R HN 0.137 nan 8.270 nan 0.000 0.430 438 K N -0.265 120.145 120.400 0.016 0.000 2.063 438 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 438 K C 2.103 178.788 176.600 0.140 0.000 1.048 438 K CA 2.132 58.470 56.287 0.085 0.000 0.928 438 K CB -0.256 32.288 32.500 0.074 0.000 0.713 438 K HN 0.474 nan 8.250 nan 0.000 0.442 439 T N -0.290 114.355 114.554 0.152 0.000 2.867 439 T HA -0.071 4.277 4.350 -0.003 0.000 0.268 439 T C 1.827 176.689 174.700 0.270 0.000 1.057 439 T CA 0.592 62.844 62.100 0.254 0.000 1.136 439 T CB -0.101 68.922 68.868 0.259 0.000 0.874 439 T HN -0.077 nan 8.240 nan 0.000 0.466 440 L N 1.018 122.387 121.223 0.245 0.000 2.072 440 L HA 0.148 4.486 4.340 -0.003 0.000 0.205 440 L C 2.857 179.874 176.870 0.244 0.000 1.079 440 L CA 0.884 55.858 54.840 0.223 0.000 0.752 440 L CB -0.897 41.311 42.059 0.249 0.000 0.906 440 L HN 0.169 nan 8.230 nan 0.000 0.436 441 V N -0.441 119.618 119.914 0.242 0.000 2.407 441 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 441 V C 2.652 178.847 176.094 0.167 0.000 1.055 441 V CA 1.464 63.910 62.300 0.243 0.000 1.049 441 V CB -1.044 30.919 31.823 0.233 0.000 0.662 441 V HN 0.488 nan 8.190 nan 0.000 0.455 442 A N -0.290 122.628 122.820 0.164 0.000 1.898 442 A HA -0.160 4.159 4.320 -0.003 0.000 0.216 442 A C 2.249 179.897 177.584 0.106 0.000 1.181 442 A CA 1.859 54.015 52.037 0.198 0.000 0.620 442 A CB -0.518 18.663 19.000 0.302 0.000 0.819 442 A HN 0.501 nan 8.150 nan 0.000 0.442 443 L N -2.002 119.086 121.223 -0.226 0.000 2.013 443 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 443 L C 2.380 178.996 176.870 -0.423 0.000 1.073 443 L CA 2.352 56.738 54.840 -0.756 0.000 0.753 443 L CB -0.321 41.136 42.059 -1.004 0.000 0.890 443 L HN 0.408 nan 8.230 nan 0.000 0.432 444 F N 0.302 119.879 119.950 -0.622 0.000 2.234 444 F HA -0.131 4.394 4.527 -0.003 0.000 0.296 444 F C 2.405 178.142 175.800 -0.106 0.000 1.089 444 F CA 1.790 59.428 58.000 -0.604 0.000 1.343 444 F CB -0.535 37.889 39.000 -0.961 0.000 1.040 444 F HN 0.017 nan 8.300 nan 0.000 0.498 445 T N 0.027 114.646 114.554 0.107 0.000 2.684 445 T HA -0.195 4.153 4.350 -0.003 0.000 0.267 445 T C 1.449 176.257 174.700 0.181 0.000 1.036 445 T CA 1.805 64.031 62.100 0.210 0.000 1.148 445 T CB -0.374 68.571 68.868 0.128 0.000 0.863 445 T HN 0.186 nan 8.240 nan 0.000 0.436 446 D N -0.028 120.447 120.400 0.125 0.000 2.097 446 D HA -0.103 4.535 4.640 -0.003 0.000 0.195 446 D C 1.916 178.153 176.300 -0.105 0.000 0.989 446 D CA 0.992 55.085 54.000 0.155 0.000 0.827 446 D CB -0.451 40.600 40.800 0.419 0.000 0.966 446 D HN 0.450 nan 8.370 nan 0.000 0.456 447 H N 0.371 119.154 119.070 -0.478 0.000 2.333 447 H HA 0.008 4.562 4.556 -0.003 0.000 0.302 447 H C 1.606 176.529 175.328 -0.675 0.000 1.075 447 H CA 1.100 56.638 56.048 -0.849 0.000 1.348 447 H CB 0.513 29.671 29.762 -1.007 0.000 1.393 447 H HN 0.050 nan 8.280 nan 0.000 0.509 448 Q N -1.118 118.267 119.800 -0.692 0.000 2.302 448 Q HA -0.056 4.282 4.340 -0.003 0.000 0.202 448 Q C 1.879 177.386 176.000 -0.822 0.000 0.936 448 Q CA 0.603 55.776 55.803 -1.050 0.000 0.886 448 Q CB 0.410 28.117 28.738 -1.719 0.000 0.986 448 Q HN 0.624 nan 8.270 nan 0.000 0.487 449 W N -0.933 120.191 121.300 -0.294 0.000 3.772 449 W HA 0.107 4.766 4.660 -0.002 0.000 0.224 449 W C 1.856 178.350 176.519 -0.042 0.000 1.009 449 W CA 0.073 57.342 57.345 -0.127 0.000 1.889 449 W CB 0.009 29.431 29.460 -0.063 0.000 0.909 449 W HN -0.178 nan 8.180 nan 0.000 0.794 450 V N 1.164 121.226 119.914 0.248 0.000 2.283 450 V HA -0.176 3.942 4.120 -0.003 0.000 0.243 450 V C 2.478 178.684 176.094 0.187 0.000 1.039 450 V CA 2.385 64.852 62.300 0.278 0.000 1.016 450 V CB -1.512 30.499 31.823 0.313 0.000 0.650 450 V HN 0.059 nan 8.190 nan 0.000 0.449 451 A N 1.207 124.081 122.820 0.091 0.000 1.883 451 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 451 A C 0.706 178.303 177.584 0.022 0.000 1.186 451 A CA 2.219 54.299 52.037 0.071 0.000 0.624 451 A CB -1.892 17.132 19.000 0.039 0.000 0.822 451 A HN 0.586 nan 8.150 nan 0.000 0.444 452 P HA -0.004 nan 4.420 nan 0.000 0.222 452 P C 1.563 178.881 177.300 0.030 0.000 1.153 452 P CA 1.582 64.651 63.100 -0.051 0.000 0.798 452 P CB -0.100 31.509 31.700 -0.152 0.000 0.796 453 A N 0.323 123.199 122.820 0.094 0.000 1.877 453 A HA -0.125 4.194 4.320 -0.003 0.000 0.216 453 A C 2.449 180.156 177.584 0.206 0.000 1.186 453 A CA 1.915 54.061 52.037 0.182 0.000 0.620 453 A CB -1.674 17.489 19.000 0.271 0.000 0.822 453 A HN 0.036 nan 8.150 nan 0.000 0.443 454 V N -0.089 119.909 119.914 0.140 0.000 2.295 454 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 454 V C 3.079 179.201 176.094 0.046 0.000 1.049 454 V CA 1.869 64.160 62.300 -0.014 0.000 1.024 454 V CB -1.340 30.465 31.823 -0.030 0.000 0.648 454 V HN 0.627 nan 8.190 nan 0.000 0.447 455 A N -0.134 122.727 122.820 0.069 0.000 1.927 455 A HA -0.300 4.019 4.320 -0.003 0.000 0.220 455 A C 2.393 180.030 177.584 0.089 0.000 1.185 455 A CA 2.875 54.958 52.037 0.077 0.000 0.639 455 A CB -1.066 17.966 19.000 0.055 0.000 0.820 455 A HN 0.527 nan 8.150 nan 0.000 0.451 456 T N -0.060 114.543 114.554 0.081 0.000 2.737 456 T HA 0.071 4.420 4.350 -0.003 0.000 0.265 456 T C 2.281 177.068 174.700 0.144 0.000 1.038 456 T CA 1.524 63.683 62.100 0.097 0.000 1.144 456 T CB -0.507 68.413 68.868 0.086 0.000 0.866 456 T HN 0.627 nan 8.240 nan 0.000 0.434 457 A N 2.075 124.946 122.820 0.086 0.000 1.908 457 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 457 A C 2.121 179.791 177.584 0.143 0.000 1.181 457 A CA 1.856 53.883 52.037 -0.016 0.000 0.627 457 A CB -0.723 18.039 19.000 -0.396 0.000 0.818 457 A HN 0.353 nan 8.150 nan 0.000 0.445 458 D N -0.006 120.517 120.400 0.204 0.000 2.097 458 D HA -0.120 4.518 4.640 -0.003 0.000 0.195 458 D C 1.963 178.411 176.300 0.247 0.000 0.989 458 D CA 1.255 55.428 54.000 0.288 0.000 0.827 458 D CB -0.360 40.561 40.800 0.201 0.000 0.966 458 D HN 0.459 nan 8.370 nan 0.000 0.456 459 L N 0.206 121.564 121.223 0.226 0.000 2.093 459 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 459 L C 2.541 179.661 176.870 0.416 0.000 1.085 459 L CA 0.937 55.956 54.840 0.298 0.000 0.755 459 L CB -0.417 41.801 42.059 0.266 0.000 0.904 459 L HN 0.176 nan 8.230 nan 0.000 0.435 460 H N -0.266 118.969 119.070 0.274 0.000 2.321 460 H HA -0.110 4.445 4.556 -0.002 0.000 0.300 460 H C 2.261 177.798 175.328 0.348 0.000 1.087 460 H CA 1.625 57.866 56.048 0.321 0.000 1.319 460 H CB 0.113 29.954 29.762 0.131 0.000 1.379 460 H HN 0.370 nan 8.280 nan 0.000 0.501 461 A N 0.803 123.856 122.820 0.388 0.000 1.930 461 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 461 A C 2.374 180.069 177.584 0.184 0.000 1.175 461 A CA 1.622 53.828 52.037 0.283 0.000 0.627 461 A CB -0.578 18.616 19.000 0.323 0.000 0.815 461 A HN 0.473 nan 8.150 nan 0.000 0.443 462 Q N -1.787 118.102 119.800 0.148 0.000 2.170 462 Q HA -0.175 4.164 4.340 -0.003 0.000 0.203 462 Q C 0.599 176.506 176.000 -0.155 0.000 0.976 462 Q CA 1.515 57.293 55.803 -0.041 0.000 0.858 462 Q CB -0.146 28.523 28.738 -0.116 0.000 0.907 462 Q HN 0.755 nan 8.270 nan 0.000 0.433 463 Y N -0.943 119.442 120.300 0.141 0.000 2.583 463 Y HA 0.297 4.845 4.550 -0.003 0.000 0.294 463 Y C 1.182 177.134 175.900 0.086 0.000 1.170 463 Y CA 0.400 58.538 58.100 0.063 0.000 1.265 463 Y CB 0.760 39.188 38.460 -0.055 0.000 1.119 463 Y HN 0.297 nan 8.280 nan 0.000 0.522 464 G N -0.432 108.487 108.800 0.199 0.000 2.159 464 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.256 464 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.256 464 G C 0.182 175.187 174.900 0.175 0.000 0.977 464 G CA 0.272 45.459 45.100 0.145 0.000 0.652 464 G HN 0.256 nan 8.290 nan 0.000 0.531 465 S N 2.215 118.081 115.700 0.278 0.000 2.505 465 S HA 0.480 4.948 4.470 -0.003 0.000 0.276 465 S C -2.041 172.684 174.600 0.208 0.000 1.274 465 S CA -0.705 57.668 58.200 0.288 0.000 1.053 465 S CB 1.401 64.899 63.200 0.497 0.000 0.919 465 S HN 0.236 nan 8.310 nan 0.000 0.490 466 P HA 0.128 nan 4.420 nan 0.000 0.262 466 P C -0.720 176.617 177.300 0.062 0.000 1.199 466 P CA 0.163 63.307 63.100 0.074 0.000 0.763 466 P CB 0.198 31.970 31.700 0.119 0.000 0.790 467 T N 3.649 118.152 114.554 -0.084 0.000 2.841 467 T HA 0.527 4.875 4.350 -0.003 0.000 0.283 467 T C -0.900 173.623 174.700 -0.295 0.000 1.000 467 T CA -0.263 61.807 62.100 -0.050 0.000 0.977 467 T CB 0.709 69.643 68.868 0.110 0.000 0.979 467 T HN 0.119 nan 8.240 nan 0.000 0.446 468 Y N 1.174 121.433 120.300 -0.068 0.000 2.406 468 Y HA 0.650 5.199 4.550 -0.003 0.000 0.340 468 Y C -0.745 175.234 175.900 0.131 0.000 0.975 468 Y CA -1.203 56.831 58.100 -0.110 0.000 1.056 468 Y CB 1.660 39.645 38.460 -0.792 0.000 1.210 468 Y HN 0.663 nan 8.280 nan 0.000 0.448 469 F N 4.623 124.837 119.950 0.441 0.000 2.508 469 F HA 0.620 5.146 4.527 -0.003 0.000 0.325 469 F C -1.195 174.928 175.800 0.537 0.000 1.090 469 F CA -1.186 56.978 58.000 0.272 0.000 0.945 469 F CB 1.106 40.108 39.000 0.002 0.000 1.156 469 F HN 0.437 nan 8.300 nan 0.000 0.463 470 Y N 2.738 122.968 120.300 -0.117 0.000 2.545 470 Y HA 0.875 5.424 4.550 -0.003 0.000 0.348 470 Y C -1.641 174.137 175.900 -0.204 0.000 1.002 470 Y CA -1.930 56.132 58.100 -0.064 0.000 1.039 470 Y CB 1.128 39.546 38.460 -0.069 0.000 1.271 470 Y HN 0.738 nan 8.280 nan 0.000 0.467 471 A N 3.677 126.586 122.820 0.149 0.000 2.319 471 A HA 0.623 4.941 4.320 -0.003 0.000 0.310 471 A C -2.091 175.693 177.584 0.334 0.000 1.152 471 A CA -0.527 51.539 52.037 0.048 0.000 0.783 471 A CB 0.219 19.058 19.000 -0.268 0.000 1.184 471 A HN 0.753 nan 8.150 nan 0.000 0.474 472 F N 2.923 123.032 119.950 0.265 0.000 2.371 472 F HA 0.487 5.013 4.527 -0.003 0.000 0.363 472 F C -0.511 175.358 175.800 0.115 0.000 1.122 472 F CA -0.165 57.937 58.000 0.171 0.000 1.129 472 F CB 0.660 39.757 39.000 0.161 0.000 1.173 472 F HN 0.613 nan 8.300 nan 0.000 0.489 473 Y N 4.870 124.884 120.300 -0.476 0.000 2.774 473 Y HA 0.224 4.772 4.550 -0.003 0.000 0.305 473 Y C -0.225 175.563 175.900 -0.186 0.000 1.067 473 Y CA -0.510 57.435 58.100 -0.259 0.000 1.304 473 Y CB -0.047 38.199 38.460 -0.357 0.000 1.209 473 Y HN 0.634 nan 8.280 nan 0.000 0.543 474 H N -0.071 118.753 119.070 -0.410 0.000 2.977 474 H HA 0.566 5.120 4.556 -0.003 0.000 0.350 474 H C -1.195 174.206 175.328 0.121 0.000 1.238 474 H CA -1.115 54.776 56.048 -0.262 0.000 1.124 474 H CB 1.485 30.877 29.762 -0.616 0.000 1.866 474 H HN 0.333 nan 8.280 nan 0.000 0.550 475 H N -0.942 117.758 119.070 -0.616 0.000 2.961 475 H HA 0.408 4.962 4.556 -0.003 0.000 0.278 475 H C -1.040 174.169 175.328 -0.199 0.000 1.338 475 H CA -0.893 55.089 56.048 -0.110 0.000 1.373 475 H CB -0.355 29.407 29.762 0.000 0.000 1.915 475 H HN 0.830 nan 8.280 nan 0.000 0.500 476 c N 1.040 119.703 118.600 0.105 0.000 2.459 476 c HA 0.478 5.047 4.570 -0.003 0.000 0.374 476 c C 0.531 174.574 174.090 -0.077 0.000 1.241 476 c CA -0.789 55.568 56.329 0.046 0.000 2.352 476 c CB 0.702 43.311 42.510 0.165 0.000 2.490 476 c HN 0.912 nan 8.230 nan 0.000 0.583 477 Q N 1.713 121.448 119.800 -0.109 0.000 2.297 477 Q HA 0.484 4.822 4.340 -0.003 0.000 0.267 477 Q C 0.405 176.347 176.000 -0.098 0.000 1.006 477 Q CA 0.535 56.282 55.803 -0.094 0.000 0.896 477 Q CB 0.896 29.587 28.738 -0.077 0.000 1.186 477 Q HN 1.094 nan 8.270 nan 0.000 0.392 478 S N 1.597 117.261 115.700 -0.060 0.000 2.703 478 S HA 0.271 4.740 4.470 -0.003 0.000 0.273 478 S C -0.259 174.310 174.600 -0.052 0.000 1.178 478 S CA -0.850 57.310 58.200 -0.067 0.000 0.838 478 S CB 1.113 64.280 63.200 -0.055 0.000 1.178 478 S HN 0.617 nan 8.310 nan 0.000 0.494 479 E N 0.017 120.187 120.200 -0.051 0.000 2.498 479 E HA 0.231 4.579 4.350 -0.003 0.000 0.203 479 E C 0.922 177.497 176.600 -0.043 0.000 1.013 479 E CA 0.030 56.402 56.400 -0.047 0.000 0.927 479 E CB -0.072 29.603 29.700 -0.041 0.000 1.012 479 E HN 0.614 nan 8.360 nan 0.000 0.482 480 M N 0.414 119.994 119.600 -0.033 0.000 2.630 480 M HA -0.026 4.453 4.480 -0.003 0.000 0.254 480 M C 0.713 176.991 176.300 -0.037 0.000 1.092 480 M CA 1.086 56.375 55.300 -0.019 0.000 1.087 480 M CB 0.230 32.840 32.600 0.017 0.000 1.453 480 M HN -0.191 nan 8.290 nan 0.000 0.509 481 K N 0.118 120.473 120.400 -0.075 0.000 2.572 481 K HA 0.325 4.643 4.320 -0.003 0.000 0.263 481 K C -2.862 173.596 176.600 -0.237 0.000 0.932 481 K CA -1.437 54.764 56.287 -0.143 0.000 0.838 481 K CB 1.760 34.194 32.500 -0.109 0.000 1.366 481 K HN -0.293 nan 8.250 nan 0.000 0.425 482 P HA 0.009 nan 4.420 nan 0.000 0.269 482 P C 0.374 177.329 177.300 -0.574 0.000 1.215 482 P CA -0.241 62.510 63.100 -0.581 0.000 0.780 482 P CB 0.920 31.976 31.700 -1.073 0.000 0.898 483 S N 1.326 116.830 115.700 -0.327 0.000 2.423 483 S HA -0.125 4.343 4.470 -0.003 0.000 0.231 483 S C 1.551 176.138 174.600 -0.022 0.000 1.014 483 S CA 0.393 58.525 58.200 -0.114 0.000 0.965 483 S CB -1.072 62.124 63.200 -0.007 0.000 0.785 483 S HN 0.733 nan 8.310 nan 0.000 0.495 484 W N 1.874 123.209 121.300 0.060 0.000 2.699 484 W HA 0.501 5.159 4.660 -0.003 0.000 0.249 484 W C 0.593 177.144 176.519 0.054 0.000 1.280 484 W CA -0.355 57.025 57.345 0.058 0.000 1.345 484 W CB -0.778 28.710 29.460 0.047 0.000 1.128 484 W HN 0.358 nan 8.180 nan 0.000 0.642 485 A N 2.506 125.227 122.820 -0.164 0.000 2.371 485 A HA 0.203 4.522 4.320 -0.003 0.000 0.257 485 A C -0.014 177.521 177.584 -0.082 0.000 1.089 485 A CA -0.098 51.865 52.037 -0.123 0.000 0.794 485 A CB 0.351 19.061 19.000 -0.484 0.000 1.029 485 A HN 0.078 nan 8.150 nan 0.000 0.488 486 D N 0.483 120.830 120.400 -0.090 0.000 2.432 486 D HA 0.250 4.888 4.640 -0.003 0.000 0.258 486 D C 0.482 176.422 176.300 -0.601 0.000 1.146 486 D CA 0.009 53.836 54.000 -0.288 0.000 1.015 486 D CB 1.067 41.805 40.800 -0.104 0.000 1.107 486 D HN 0.511 nan 8.370 nan 0.000 0.529 487 S N -0.405 114.858 115.700 -0.728 0.000 2.931 487 S HA 0.184 4.652 4.470 -0.003 0.000 0.342 487 S C -0.228 174.246 174.600 -0.210 0.000 1.220 487 S CA -0.283 57.670 58.200 -0.411 0.000 1.045 487 S CB -0.330 62.844 63.200 -0.043 0.000 0.758 487 S HN 0.434 nan 8.310 nan 0.000 0.508 488 A N 4.218 126.955 122.820 -0.139 0.000 2.284 488 A HA 0.574 4.893 4.320 -0.003 0.000 0.317 488 A C -0.365 177.193 177.584 -0.043 0.000 1.120 488 A CA -0.696 51.286 52.037 -0.092 0.000 0.900 488 A CB 0.180 19.139 19.000 -0.068 0.000 1.319 488 A HN 0.991 nan 8.150 nan 0.000 0.494 489 H N -0.644 118.309 119.070 -0.194 0.000 3.046 489 H HA 0.365 4.919 4.556 -0.003 0.000 0.303 489 H C 1.340 176.659 175.328 -0.016 0.000 1.002 489 H CA 1.545 57.474 56.048 -0.199 0.000 1.460 489 H CB 0.164 29.790 29.762 -0.226 0.000 1.493 489 H HN 1.494 nan 8.280 nan 0.000 0.559 490 G N 4.409 113.032 108.800 -0.295 0.000 2.194 490 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.236 490 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.236 490 G C 1.099 176.147 174.900 0.248 0.000 0.987 490 G CA 0.341 45.464 45.100 0.038 0.000 0.635 490 G HN 0.627 nan 8.290 nan 0.000 0.520 491 D N 1.006 121.500 120.400 0.158 0.000 2.348 491 D HA 0.008 4.647 4.640 -0.003 0.000 0.216 491 D C 2.386 178.774 176.300 0.146 0.000 0.970 491 D CA 1.165 55.302 54.000 0.229 0.000 0.889 491 D CB 0.024 40.974 40.800 0.249 0.000 0.912 491 D HN 0.750 nan 8.370 nan 0.000 0.524 492 E N 0.765 120.884 120.200 -0.135 0.000 2.299 492 E HA -0.072 4.277 4.350 -0.003 0.000 0.193 492 E C 1.937 178.367 176.600 -0.284 0.000 0.998 492 E CA 0.299 56.367 56.400 -0.554 0.000 0.851 492 E CB -0.434 28.691 29.700 -0.958 0.000 0.795 492 E HN 0.067 nan 8.360 nan 0.000 0.492 493 V N 2.298 122.126 119.914 -0.144 0.000 2.287 493 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 493 V C -0.473 175.396 176.094 -0.373 0.000 1.053 493 V CA 2.419 64.629 62.300 -0.149 0.000 1.027 493 V CB -1.607 30.201 31.823 -0.025 0.000 0.646 493 V HN 0.266 nan 8.190 nan 0.000 0.447 494 P HA -0.156 nan 4.420 nan 0.000 0.218 494 P C 1.216 178.081 177.300 -0.724 0.000 1.148 494 P CA 1.636 64.197 63.100 -0.898 0.000 0.822 494 P CB -0.106 31.024 31.700 -0.951 0.000 0.784 495 Y N -1.412 118.656 120.300 -0.386 0.000 2.243 495 Y HA -0.083 4.466 4.550 -0.003 0.000 0.293 495 Y C 2.410 177.991 175.900 -0.531 0.000 1.124 495 Y CA 0.592 58.469 58.100 -0.371 0.000 1.159 495 Y CB -1.333 37.024 38.460 -0.172 0.000 1.008 495 Y HN -0.288 nan 8.280 nan 0.000 0.527 496 V N -0.827 118.763 119.914 -0.541 0.000 2.392 496 V HA -0.287 3.831 4.120 -0.003 0.000 0.249 496 V C 1.208 176.808 176.094 -0.824 0.000 1.059 496 V CA 1.757 63.541 62.300 -0.859 0.000 1.051 496 V CB -0.638 30.627 31.823 -0.930 0.000 0.658 496 V HN 0.295 nan 8.190 nan 0.000 0.455 497 F N 0.113 119.816 119.950 -0.412 0.000 2.641 497 F HA 0.484 5.009 4.527 -0.003 0.000 0.302 497 F C 1.718 177.287 175.800 -0.385 0.000 1.098 497 F CA 0.434 58.212 58.000 -0.371 0.000 1.318 497 F CB -0.122 38.633 39.000 -0.407 0.000 1.035 497 F HN 0.219 nan 8.300 nan 0.000 0.551 498 G N 0.652 109.250 108.800 -0.337 0.000 2.153 498 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.252 498 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.252 498 G C 1.288 175.953 174.900 -0.391 0.000 0.994 498 G CA 0.606 45.484 45.100 -0.371 0.000 0.698 498 G HN 0.466 nan 8.290 nan 0.000 0.521 499 I N 0.598 120.893 120.570 -0.458 0.000 2.248 499 I HA -0.153 4.015 4.170 -0.003 0.000 0.248 499 I C 0.339 176.131 176.117 -0.543 0.000 1.107 499 I CA 1.787 62.833 61.300 -0.424 0.000 1.373 499 I CB -0.789 36.955 38.000 -0.425 0.000 1.055 499 I HN 0.181 nan 8.210 nan 0.000 0.418 500 P HA -0.161 nan 4.420 nan 0.000 0.219 500 P C 1.735 178.730 177.300 -0.509 0.000 1.146 500 P CA 1.443 63.811 63.100 -1.220 0.000 0.808 500 P CB -0.037 30.941 31.700 -1.204 0.000 0.779 501 M N -1.923 117.445 119.600 -0.385 0.000 2.358 501 M HA -0.109 4.369 4.480 -0.003 0.000 0.264 501 M C 1.224 177.441 176.300 -0.138 0.000 1.064 501 M CA 1.349 56.515 55.300 -0.224 0.000 1.093 501 M CB -0.133 32.343 32.600 -0.207 0.000 1.401 501 M HN -0.092 nan 8.290 nan 0.000 0.440 502 I N -1.894 118.595 120.570 -0.134 0.000 3.194 502 I HA 0.353 4.522 4.170 -0.003 0.000 0.271 502 I C 1.149 177.261 176.117 -0.009 0.000 1.150 502 I CA 0.956 62.221 61.300 -0.058 0.000 1.440 502 I CB -0.353 37.619 38.000 -0.047 0.000 1.276 502 I HN 0.249 nan 8.210 nan 0.000 0.457 503 G N 1.726 110.542 108.800 0.026 0.000 2.361 503 G HA2 0.067 4.025 3.960 -0.003 0.000 0.331 503 G HA3 0.067 4.025 3.960 -0.003 0.000 0.331 503 G C -3.046 172.010 174.900 0.261 0.000 1.324 503 G CA -0.901 44.297 45.100 0.163 0.000 0.984 503 G HN -0.115 nan 8.290 nan 0.000 0.586 504 P HA 0.387 nan 4.420 nan 0.000 0.269 504 P C 0.324 177.680 177.300 0.092 0.000 1.209 504 P CA 0.491 63.661 63.100 0.116 0.000 0.776 504 P CB 1.088 32.755 31.700 -0.055 0.000 0.876 505 T N -2.509 112.106 114.554 0.101 0.000 2.883 505 T HA 0.284 4.632 4.350 -0.003 0.000 0.284 505 T C 1.031 175.747 174.700 0.027 0.000 1.041 505 T CA -0.625 61.519 62.100 0.074 0.000 1.007 505 T CB 1.390 70.323 68.868 0.109 0.000 1.220 505 T HN 0.367 nan 8.240 nan 0.000 0.552 506 E N -0.541 119.671 120.200 0.019 0.000 2.204 506 E HA -0.000 4.348 4.350 -0.003 0.000 0.194 506 E C 1.734 178.291 176.600 -0.071 0.000 0.989 506 E CA 0.641 57.036 56.400 -0.010 0.000 0.824 506 E CB -0.143 29.570 29.700 0.020 0.000 0.756 506 E HN 0.557 nan 8.360 nan 0.000 0.477 507 L N -0.656 120.473 121.223 -0.156 0.000 2.127 507 L HA 0.023 4.361 4.340 -0.003 0.000 0.203 507 L C 0.239 176.724 176.870 -0.642 0.000 1.080 507 L CA 0.364 54.939 54.840 -0.442 0.000 0.768 507 L CB 0.230 41.824 42.059 -0.776 0.000 0.924 507 L HN 0.029 nan 8.230 nan 0.000 0.444 508 F N -0.127 119.751 119.950 -0.120 0.000 2.310 508 F HA 0.176 4.702 4.527 -0.003 0.000 0.365 508 F C 0.569 176.290 175.800 -0.132 0.000 1.080 508 F CA -0.798 57.131 58.000 -0.118 0.000 1.187 508 F CB 0.618 39.539 39.000 -0.132 0.000 1.465 508 F HN -0.149 nan 8.300 nan 0.000 0.496 509 S N 0.547 116.227 115.700 -0.032 0.000 3.965 509 S HA 0.346 4.814 4.470 -0.003 0.000 0.195 509 S C -0.102 174.388 174.600 -0.183 0.000 1.449 509 S CA -0.672 57.470 58.200 -0.096 0.000 0.965 509 S CB -0.753 62.403 63.200 -0.075 0.000 1.459 509 S HN 0.460 nan 8.310 nan 0.000 0.476 510 c N 2.434 120.804 118.600 -0.383 0.000 2.370 510 c HA 0.499 5.067 4.570 -0.003 0.000 0.354 510 c C 0.888 174.567 174.090 -0.686 0.000 1.218 510 c CA -0.901 55.056 56.329 -0.620 0.000 2.154 510 c CB 0.375 42.207 42.510 -1.131 0.000 2.391 510 c HN 0.769 nan 8.230 nan 0.000 0.540 511 N N 1.555 119.992 118.700 -0.440 0.000 2.469 511 N HA 0.333 5.071 4.740 -0.003 0.000 0.239 511 N C -1.087 174.279 175.510 -0.239 0.000 1.053 511 N CA -0.193 52.688 53.050 -0.282 0.000 0.937 511 N CB -0.165 38.242 38.487 -0.135 0.000 1.163 511 N HN 0.382 nan 8.380 nan 0.000 0.509 512 F N 0.870 120.810 119.950 -0.016 0.000 2.375 512 F HA 0.339 4.864 4.527 -0.003 0.000 0.333 512 F C 1.422 177.223 175.800 0.001 0.000 1.104 512 F CA -0.604 57.390 58.000 -0.011 0.000 1.149 512 F CB 0.906 39.881 39.000 -0.042 0.000 1.190 512 F HN 0.312 nan 8.300 nan 0.000 0.533 513 S N 1.242 117.090 115.700 0.246 0.000 2.704 513 S HA 0.442 4.911 4.470 -0.003 0.000 0.305 513 S C 0.767 175.423 174.600 0.093 0.000 1.107 513 S CA -0.971 57.308 58.200 0.132 0.000 0.993 513 S CB 1.773 65.038 63.200 0.107 0.000 1.110 513 S HN 0.612 nan 8.310 nan 0.000 0.534 514 K N 1.074 121.503 120.400 0.048 0.000 2.127 514 K HA -0.205 4.114 4.320 -0.003 0.000 0.208 514 K C 1.812 178.414 176.600 0.003 0.000 1.047 514 K CA 2.013 58.308 56.287 0.014 0.000 0.927 514 K CB -0.605 31.898 32.500 0.005 0.000 0.716 514 K HN 0.618 nan 8.250 nan 0.000 0.450 515 N N 0.684 119.394 118.700 0.016 0.000 2.069 515 N HA -0.167 4.572 4.740 -0.003 0.000 0.191 515 N C 1.429 176.941 175.510 0.004 0.000 1.031 515 N CA 1.138 54.179 53.050 -0.015 0.000 0.852 515 N CB -0.050 38.426 38.487 -0.018 0.000 1.018 515 N HN 0.170 nan 8.380 nan 0.000 0.423 516 D N 0.597 121.069 120.400 0.120 0.000 2.123 516 D HA -0.118 4.520 4.640 -0.003 0.000 0.196 516 D C 2.067 178.391 176.300 0.039 0.000 0.992 516 D CA 0.806 54.948 54.000 0.237 0.000 0.833 516 D CB -0.334 40.662 40.800 0.327 0.000 0.954 516 D HN 0.060 nan 8.370 nan 0.000 0.455 517 V N 0.968 120.840 119.914 -0.070 0.000 2.343 517 V HA -0.237 3.882 4.120 -0.003 0.000 0.247 517 V C 2.351 178.370 176.094 -0.125 0.000 1.051 517 V CA 1.193 63.401 62.300 -0.152 0.000 1.036 517 V CB -0.259 31.490 31.823 -0.122 0.000 0.654 517 V HN 0.164 nan 8.190 nan 0.000 0.451 518 M N -0.956 118.594 119.600 -0.084 0.000 2.200 518 M HA -0.001 4.477 4.480 -0.003 0.000 0.265 518 M C 1.947 178.180 176.300 -0.111 0.000 1.066 518 M CA 1.369 56.614 55.300 -0.092 0.000 1.127 518 M CB -1.226 31.329 32.600 -0.076 0.000 1.379 518 M HN 0.338 nan 8.290 nan 0.000 0.420 519 L N -0.787 120.374 121.223 -0.103 0.000 2.093 519 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 519 L C 2.495 179.323 176.870 -0.070 0.000 1.085 519 L CA 1.657 56.415 54.840 -0.136 0.000 0.755 519 L CB -0.950 40.947 42.059 -0.269 0.000 0.904 519 L HN 0.286 nan 8.230 nan 0.000 0.435 520 S N -0.748 114.960 115.700 0.013 0.000 2.370 520 S HA -0.198 4.270 4.470 -0.003 0.000 0.226 520 S C 2.182 176.604 174.600 -0.297 0.000 1.033 520 S CA 1.254 59.394 58.200 -0.099 0.000 1.011 520 S CB -0.461 62.598 63.200 -0.235 0.000 0.852 520 S HN 0.660 nan 8.310 nan 0.000 0.457 521 A N 0.692 123.324 122.820 -0.313 0.000 1.908 521 A HA -0.054 4.264 4.320 -0.003 0.000 0.218 521 A C 2.345 179.795 177.584 -0.223 0.000 1.181 521 A CA 1.923 53.728 52.037 -0.386 0.000 0.627 521 A CB -1.086 17.808 19.000 -0.176 0.000 0.818 521 A HN 0.450 nan 8.150 nan 0.000 0.445 522 V N -0.502 119.303 119.914 -0.181 0.000 2.295 522 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 522 V C 2.602 178.588 176.094 -0.179 0.000 1.049 522 V CA 1.997 64.165 62.300 -0.221 0.000 1.024 522 V CB -0.662 31.053 31.823 -0.180 0.000 0.648 522 V HN 0.386 nan 8.190 nan 0.000 0.447 523 V N -0.514 119.334 119.914 -0.110 0.000 2.295 523 V HA -0.336 3.782 4.120 -0.003 0.000 0.246 523 V C 2.382 178.408 176.094 -0.114 0.000 1.049 523 V CA 2.433 64.666 62.300 -0.112 0.000 1.024 523 V CB -0.596 31.004 31.823 -0.371 0.000 0.648 523 V HN 0.451 nan 8.190 nan 0.000 0.447 524 M N -0.541 118.924 119.600 -0.225 0.000 2.159 524 M HA -0.182 4.297 4.480 -0.003 0.000 0.263 524 M C 2.274 178.654 176.300 0.134 0.000 1.063 524 M CA 2.057 57.278 55.300 -0.132 0.000 1.110 524 M CB -0.800 31.611 32.600 -0.314 0.000 1.374 524 M HN 0.384 nan 8.290 nan 0.000 0.411 525 T N -0.238 114.397 114.554 0.136 0.000 2.708 525 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 525 T C 1.529 176.347 174.700 0.197 0.000 1.037 525 T CA 1.410 63.603 62.100 0.155 0.000 1.146 525 T CB -0.366 68.519 68.868 0.028 0.000 0.865 525 T HN 0.252 nan 8.240 nan 0.000 0.435 526 Y N 0.008 120.469 120.300 0.268 0.000 2.145 526 Y HA -0.074 4.474 4.550 -0.003 0.000 0.286 526 Y C 2.409 178.500 175.900 0.319 0.000 1.145 526 Y CA 0.221 58.521 58.100 0.332 0.000 1.148 526 Y CB -0.781 38.015 38.460 0.560 0.000 0.981 526 Y HN 0.337 nan 8.280 nan 0.000 0.507 527 W N 0.477 121.867 121.300 0.150 0.000 2.335 527 W HA -0.260 4.399 4.660 -0.003 0.000 0.311 527 W C 2.491 179.028 176.519 0.030 0.000 1.213 527 W CA 2.109 59.459 57.345 0.008 0.000 1.274 527 W CB -0.631 28.752 29.460 -0.128 0.000 1.148 527 W HN 0.223 nan 8.180 nan 0.000 0.498 528 T N -3.100 111.610 114.554 0.260 0.000 2.985 528 T HA -0.098 4.251 4.350 -0.003 0.000 0.266 528 T C 1.245 176.011 174.700 0.109 0.000 1.076 528 T CA 1.245 63.429 62.100 0.140 0.000 1.135 528 T CB -0.783 68.161 68.868 0.126 0.000 0.890 528 T HN 0.191 nan 8.240 nan 0.000 0.480 529 N N 0.410 119.194 118.700 0.140 0.000 2.069 529 N HA -0.048 4.690 4.740 -0.003 0.000 0.191 529 N C 1.504 177.057 175.510 0.071 0.000 1.031 529 N CA 1.368 54.477 53.050 0.099 0.000 0.852 529 N CB -0.343 38.221 38.487 0.129 0.000 1.018 529 N HN 0.317 nan 8.380 nan 0.000 0.423 530 F N 2.023 121.912 119.950 -0.102 0.000 2.095 530 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 530 F C 2.323 178.049 175.800 -0.123 0.000 1.104 530 F CA 1.397 59.280 58.000 -0.196 0.000 1.232 530 F CB -0.510 38.282 39.000 -0.348 0.000 0.987 530 F HN -0.017 nan 8.300 nan 0.000 0.475 531 A N 0.168 122.975 122.820 -0.023 0.000 1.917 531 A HA -0.278 4.040 4.320 -0.003 0.000 0.219 531 A C 2.240 179.756 177.584 -0.114 0.000 1.182 531 A CA 2.270 54.248 52.037 -0.098 0.000 0.633 531 A CB -0.767 18.220 19.000 -0.022 0.000 0.819 531 A HN 0.511 nan 8.150 nan 0.000 0.448 532 K N -1.490 118.873 120.400 -0.062 0.000 2.062 532 K HA -0.068 4.251 4.320 -0.003 0.000 0.205 532 K C 1.747 178.304 176.600 -0.072 0.000 1.051 532 K CA 1.740 58.001 56.287 -0.045 0.000 0.941 532 K CB -0.071 32.422 32.500 -0.011 0.000 0.719 532 K HN 0.726 nan 8.250 nan 0.000 0.440 533 T N -5.425 109.065 114.554 -0.106 0.000 3.041 533 T HA 0.257 4.605 4.350 -0.003 0.000 0.276 533 T C 1.172 175.789 174.700 -0.139 0.000 0.948 533 T CA 0.285 62.331 62.100 -0.090 0.000 0.885 533 T CB 1.150 69.995 68.868 -0.039 0.000 1.175 533 T HN 0.260 nan 8.240 nan 0.000 0.529 534 G N 1.305 109.923 108.800 -0.304 0.000 2.176 534 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.253 534 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.253 534 G C -0.356 174.480 174.900 -0.108 0.000 0.979 534 G CA 0.188 45.044 45.100 -0.406 0.000 0.641 534 G HN 0.816 nan 8.290 nan 0.000 0.530 535 D N -0.425 119.931 120.400 -0.073 0.000 2.788 535 D HA 0.474 5.112 4.640 -0.003 0.000 0.247 535 D C -1.509 174.717 176.300 -0.124 0.000 1.236 535 D CA -1.747 52.199 54.000 -0.090 0.000 0.898 535 D CB 2.189 43.007 40.800 0.029 0.000 1.401 535 D HN 0.001 nan 8.370 nan 0.000 0.549 536 P HA -0.002 nan 4.420 nan 0.000 0.233 536 P C 0.562 177.983 177.300 0.202 0.000 1.167 536 P CA 0.423 63.482 63.100 -0.068 0.000 0.770 536 P CB 0.505 31.987 31.700 -0.364 0.000 0.837 537 N N -0.620 118.150 118.700 0.116 0.000 2.463 537 N HA -0.006 4.732 4.740 -0.003 0.000 0.181 537 N C 0.451 176.033 175.510 0.120 0.000 1.078 537 N CA 0.662 53.826 53.050 0.190 0.000 0.902 537 N CB 0.141 38.735 38.487 0.178 0.000 0.970 537 N HN 0.244 nan 8.380 nan 0.000 0.451 538 Q N 0.310 120.157 119.800 0.078 0.000 2.333 538 Q HA 0.308 4.646 4.340 -0.003 0.000 0.268 538 Q C -1.910 174.113 176.000 0.038 0.000 1.007 538 Q CA -1.774 54.060 55.803 0.052 0.000 0.810 538 Q CB 2.286 31.047 28.738 0.039 0.000 1.264 538 Q HN 0.056 nan 8.270 nan 0.000 0.452 539 P HA 0.061 nan 4.420 nan 0.000 0.245 539 P C 0.084 177.389 177.300 0.008 0.000 1.203 539 P CA 0.380 63.490 63.100 0.017 0.000 0.792 539 P CB 0.896 32.601 31.700 0.008 0.000 0.997 558 A N 4.715 127.653 122.820 0.195 0.000 2.451 558 A HA 0.494 4.812 4.320 -0.003 0.000 0.266 558 A C -0.561 177.194 177.584 0.286 0.000 1.119 558 A CA -0.039 52.139 52.037 0.236 0.000 0.786 558 A CB 0.164 19.265 19.000 0.170 0.000 1.061 558 A HN 1.092 nan 8.150 nan 0.000 0.503 559 W N 4.688 126.047 121.300 0.099 0.000 2.317 559 W HA 0.426 5.084 4.660 -0.003 0.000 0.327 559 W C -0.477 176.157 176.519 0.192 0.000 1.036 559 W CA -1.128 56.251 57.345 0.056 0.000 1.419 559 W CB 0.256 29.627 29.460 -0.149 0.000 1.253 559 W HN 0.633 nan 8.180 nan 0.000 0.392 560 S N 4.802 120.809 115.700 0.511 0.000 2.568 560 S HA 0.185 4.653 4.470 -0.003 0.000 0.282 560 S C 0.571 175.380 174.600 0.348 0.000 1.338 560 S CA -0.379 58.034 58.200 0.354 0.000 1.045 560 S CB 0.900 64.231 63.200 0.217 0.000 0.873 560 S HN 0.483 nan 8.310 nan 0.000 0.516 561 R N 0.521 121.081 120.500 0.100 0.000 2.734 561 R HA 0.063 4.401 4.340 -0.003 0.000 0.266 561 R C -0.759 175.523 176.300 -0.030 0.000 1.044 561 R CA 0.053 56.003 56.100 -0.250 0.000 1.128 561 R CB 0.229 30.372 30.300 -0.262 0.000 1.010 561 R HN 0.702 nan 8.270 nan 0.000 0.461 562 Y N 3.873 124.066 120.300 -0.178 0.000 2.335 562 Y HA 0.244 4.792 4.550 -0.003 0.000 0.339 562 Y C -0.966 174.908 175.900 -0.044 0.000 0.987 562 Y CA -0.656 57.428 58.100 -0.026 0.000 1.140 562 Y CB 0.635 39.131 38.460 0.061 0.000 1.173 562 Y HN 0.714 nan 8.280 nan 0.000 0.486 563 N N 5.112 123.581 118.700 -0.385 0.000 2.405 563 N HA 0.532 5.270 4.740 -0.003 0.000 0.285 563 N C -2.844 172.368 175.510 -0.497 0.000 1.262 563 N CA -2.317 50.565 53.050 -0.279 0.000 0.773 563 N CB 1.800 40.211 38.487 -0.126 0.000 1.490 563 N HN 0.187 nan 8.380 nan 0.000 0.486 564 P HA 0.030 nan 4.420 nan 0.000 0.241 564 P C 0.617 177.843 177.300 -0.124 0.000 1.191 564 P CA 0.753 63.743 63.100 -0.183 0.000 0.771 564 P CB 0.399 32.098 31.700 -0.002 0.000 0.929 565 K N 0.402 120.734 120.400 -0.113 0.000 1.967 565 K HA -0.100 4.219 4.320 -0.003 0.000 0.212 565 K C 1.386 177.967 176.600 -0.032 0.000 1.044 565 K CA 1.742 58.005 56.287 -0.040 0.000 0.942 565 K CB -0.243 32.236 32.500 -0.035 0.000 0.726 565 K HN 0.014 nan 8.250 nan 0.000 0.440 566 D N 0.397 120.717 120.400 -0.133 0.000 2.213 566 D HA -0.080 4.559 4.640 -0.003 0.000 0.205 566 D C -0.118 175.900 176.300 -0.469 0.000 0.961 566 D CA 0.451 54.355 54.000 -0.160 0.000 0.853 566 D CB 0.049 40.785 40.800 -0.106 0.000 0.967 566 D HN 0.232 nan 8.370 nan 0.000 0.496 567 Q N 0.209 119.672 119.800 -0.561 0.000 2.452 567 Q HA -0.174 4.164 4.340 -0.003 0.000 0.318 567 Q C -0.553 175.277 176.000 -0.283 0.000 1.386 567 Q CA 0.069 55.437 55.803 -0.726 0.000 0.872 567 Q CB -1.931 26.401 28.738 -0.677 0.000 1.151 567 Q HN 0.405 nan 8.270 nan 0.000 0.417 568 L N 1.277 122.426 121.223 -0.124 0.000 2.397 568 L HA 0.493 4.832 4.340 -0.003 0.000 0.271 568 L C 0.279 177.407 176.870 0.429 0.000 1.148 568 L CA -0.339 54.570 54.840 0.115 0.000 0.825 568 L CB 0.175 42.280 42.059 0.076 0.000 1.117 568 L HN 0.269 nan 8.230 nan 0.000 0.456 569 Y N 1.473 121.934 120.300 0.269 0.000 2.588 569 Y HA 0.662 5.210 4.550 -0.003 0.000 0.343 569 Y C -1.361 174.617 175.900 0.131 0.000 1.065 569 Y CA -1.641 56.679 58.100 0.366 0.000 1.038 569 Y CB 1.376 40.098 38.460 0.438 0.000 1.297 569 Y HN 0.308 nan 8.280 nan 0.000 0.467 570 L N 3.174 124.362 121.223 -0.059 0.000 2.264 570 L HA 0.380 4.718 4.340 -0.003 0.000 0.289 570 L C -0.648 176.107 176.870 -0.191 0.000 1.044 570 L CA -0.340 54.208 54.840 -0.486 0.000 0.807 570 L CB 0.251 41.475 42.059 -1.392 0.000 1.192 570 L HN 0.876 nan 8.230 nan 0.000 0.425 571 H N 5.397 124.283 119.070 -0.307 0.000 2.934 571 H HA 0.379 4.934 4.556 -0.003 0.000 0.273 571 H C -0.573 174.639 175.328 -0.192 0.000 1.121 571 H CA -0.108 55.838 56.048 -0.170 0.000 1.451 571 H CB 0.192 29.806 29.762 -0.247 0.000 1.469 571 H HN 0.632 nan 8.280 nan 0.000 0.476 572 I N 6.015 126.429 120.570 -0.259 0.000 2.312 572 I HA 0.396 4.564 4.170 -0.003 0.000 0.291 572 I C 0.875 176.738 176.117 -0.424 0.000 1.031 572 I CA 0.176 61.304 61.300 -0.287 0.000 1.293 572 I CB 1.010 38.869 38.000 -0.235 0.000 1.403 572 I HN 0.787 nan 8.210 nan 0.000 0.484 573 G N 4.594 113.224 108.800 -0.283 0.000 2.619 573 G HA2 0.358 4.316 3.960 -0.003 0.000 0.305 573 G HA3 0.358 4.316 3.960 -0.003 0.000 0.305 573 G C 0.304 175.043 174.900 -0.269 0.000 1.330 573 G CA -0.728 44.215 45.100 -0.261 0.000 0.789 573 G HN 0.440 nan 8.290 nan 0.000 0.487 574 L N -0.728 120.328 121.223 -0.278 0.000 2.051 574 L HA -0.040 4.298 4.340 -0.003 0.000 0.214 574 L C 1.134 177.920 176.870 -0.140 0.000 1.076 574 L CA 1.325 56.012 54.840 -0.256 0.000 0.758 574 L CB -0.266 41.683 42.059 -0.184 0.000 0.890 574 L HN 0.265 nan 8.230 nan 0.000 0.433 575 K N 0.250 120.604 120.400 -0.076 0.000 2.419 575 K HA 0.309 4.627 4.320 -0.003 0.000 0.244 575 K C -2.370 174.212 176.600 -0.029 0.000 1.045 575 K CA -1.791 54.465 56.287 -0.051 0.000 1.004 575 K CB 1.073 33.547 32.500 -0.044 0.000 1.376 575 K HN -0.092 nan 8.250 nan 0.000 0.460 576 P HA 0.096 nan 4.420 nan 0.000 0.271 576 P C -0.968 176.307 177.300 -0.041 0.000 1.216 576 P CA -0.323 62.762 63.100 -0.025 0.000 0.776 576 P CB 0.661 32.355 31.700 -0.010 0.000 0.881 577 R N 0.374 120.830 120.500 -0.074 0.000 2.629 577 R HA 0.596 4.934 4.340 -0.003 0.000 0.266 577 R C -1.529 174.666 176.300 -0.175 0.000 1.051 577 R CA -1.130 54.905 56.100 -0.109 0.000 0.895 577 R CB 0.466 30.686 30.300 -0.133 0.000 1.246 577 R HN 0.031 nan 8.270 nan 0.000 0.459 578 V N 2.945 122.765 119.914 -0.155 0.000 2.555 578 V HA 0.371 4.489 4.120 -0.003 0.000 0.286 578 V C 0.322 176.256 176.094 -0.266 0.000 1.044 578 V CA -0.085 62.091 62.300 -0.206 0.000 1.026 578 V CB 0.805 32.586 31.823 -0.070 0.000 0.981 578 V HN 0.622 nan 8.190 nan 0.000 0.480 579 R N 2.747 122.948 120.500 -0.499 0.000 2.947 579 R HA 0.580 4.918 4.340 -0.003 0.000 0.253 579 R C -1.267 174.872 176.300 -0.269 0.000 1.208 579 R CA -0.714 55.144 56.100 -0.403 0.000 1.012 579 R CB 2.151 32.168 30.300 -0.471 0.000 1.267 579 R HN 0.934 nan 8.270 nan 0.000 0.473 580 D N -1.736 118.746 120.400 0.136 0.000 2.581 580 D HA 0.218 4.856 4.640 -0.003 0.000 0.232 580 D C -0.791 175.762 176.300 0.422 0.000 1.143 580 D CA -0.453 53.696 54.000 0.249 0.000 0.881 580 D CB 1.292 42.146 40.800 0.090 0.000 1.500 580 D HN 0.641 nan 8.370 nan 0.000 0.458 581 H N -1.149 118.098 119.070 0.296 0.000 2.604 581 H HA -0.245 4.309 4.556 -0.003 0.000 0.321 581 H C -0.747 174.683 175.328 0.171 0.000 1.132 581 H CA 0.485 56.638 56.048 0.174 0.000 1.129 581 H CB -2.148 27.677 29.762 0.106 0.000 1.526 581 H HN 0.348 nan 8.280 nan 0.000 0.415 582 Y N 2.188 122.476 120.300 -0.020 0.000 2.863 582 Y HA -0.158 4.390 4.550 -0.003 0.000 0.359 582 Y C 0.881 176.778 175.900 -0.006 0.000 1.312 582 Y CA 0.716 58.695 58.100 -0.202 0.000 1.650 582 Y CB -0.147 37.947 38.460 -0.609 0.000 1.201 582 Y HN 0.479 nan 8.280 nan 0.000 0.531 583 R N 2.787 123.099 120.500 -0.313 0.000 3.322 583 R HA -0.278 4.060 4.340 -0.003 0.000 0.253 583 R C 1.164 177.436 176.300 -0.046 0.000 0.987 583 R CA 0.425 56.379 56.100 -0.244 0.000 0.666 583 R CB -1.695 28.339 30.300 -0.443 0.000 1.072 583 R HN 0.744 nan 8.270 nan 0.000 0.447 584 A N -0.149 122.689 122.820 0.029 0.000 1.969 584 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 584 A C 2.066 179.681 177.584 0.052 0.000 1.169 584 A CA 1.852 53.934 52.037 0.074 0.000 0.635 584 A CB -0.142 18.924 19.000 0.109 0.000 0.810 584 A HN 0.473 nan 8.150 nan 0.000 0.445 585 T N 0.103 114.667 114.554 0.017 0.000 2.777 585 T HA -0.082 4.266 4.350 -0.003 0.000 0.266 585 T C 1.929 176.646 174.700 0.027 0.000 1.040 585 T CA 1.362 63.466 62.100 0.007 0.000 1.141 585 T CB -0.104 68.745 68.868 -0.032 0.000 0.868 585 T HN 0.335 nan 8.240 nan 0.000 0.444 586 K N 1.098 121.509 120.400 0.018 0.000 2.057 586 K HA 0.041 4.359 4.320 -0.003 0.000 0.206 586 K C 2.384 179.156 176.600 0.287 0.000 1.050 586 K CA 0.676 57.023 56.287 0.100 0.000 0.935 586 K CB -0.985 31.585 32.500 0.117 0.000 0.715 586 K HN 0.249 nan 8.250 nan 0.000 0.439 587 V N 1.762 121.816 119.914 0.233 0.000 2.343 587 V HA -0.235 3.883 4.120 -0.003 0.000 0.247 587 V C 2.500 178.722 176.094 0.214 0.000 1.051 587 V CA 1.961 64.418 62.300 0.261 0.000 1.036 587 V CB -0.820 31.102 31.823 0.164 0.000 0.654 587 V HN 0.286 nan 8.190 nan 0.000 0.451 588 A N -0.427 122.477 122.820 0.140 0.000 1.933 588 A HA -0.238 4.081 4.320 -0.003 0.000 0.218 588 A C 2.099 179.722 177.584 0.064 0.000 1.175 588 A CA 1.946 54.036 52.037 0.089 0.000 0.628 588 A CB -0.708 18.331 19.000 0.064 0.000 0.814 588 A HN 0.530 nan 8.150 nan 0.000 0.444 589 F N -0.643 119.244 119.950 -0.104 0.000 2.069 589 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 589 F C 1.954 177.599 175.800 -0.257 0.000 1.113 589 F CA 1.798 59.642 58.000 -0.260 0.000 1.214 589 F CB -0.611 38.118 39.000 -0.453 0.000 0.978 589 F HN 0.406 nan 8.300 nan 0.000 0.474 590 W N 0.125 121.431 121.300 0.010 0.000 2.418 590 W HA -0.017 4.641 4.660 -0.004 0.000 0.292 590 W C 2.229 178.694 176.519 -0.090 0.000 1.213 590 W CA 0.737 58.037 57.345 -0.075 0.000 1.283 590 W CB -0.408 29.120 29.460 0.113 0.000 1.119 590 W HN -0.029 nan 8.180 nan 0.000 0.542 591 L N -0.548 120.770 121.223 0.159 0.000 2.375 591 L HA 0.021 4.359 4.340 -0.003 0.000 0.215 591 L C 2.035 178.890 176.870 -0.026 0.000 1.108 591 L CA 0.918 55.806 54.840 0.079 0.000 0.830 591 L CB -0.207 41.905 42.059 0.089 0.000 0.959 591 L HN -0.064 nan 8.230 nan 0.000 0.457 592 E N -0.389 119.746 120.200 -0.107 0.000 2.280 592 E HA -0.027 4.321 4.350 -0.003 0.000 0.197 592 E C 1.649 177.923 176.600 -0.543 0.000 0.913 592 E CA 0.136 56.392 56.400 -0.239 0.000 0.995 592 E CB 0.149 29.787 29.700 -0.103 0.000 0.991 592 E HN 0.072 nan 8.360 nan 0.000 0.484 593 L N 0.242 121.235 121.223 -0.383 0.000 2.049 593 L HA 0.011 4.349 4.340 -0.003 0.000 0.203 593 L C 2.017 178.645 176.870 -0.403 0.000 1.074 593 L CA 1.391 56.007 54.840 -0.374 0.000 0.749 593 L CB -0.527 41.404 42.059 -0.213 0.000 0.907 593 L HN 0.078 nan 8.230 nan 0.000 0.439 594 V N 0.708 120.322 119.914 -0.500 0.000 2.392 594 V HA -0.182 3.937 4.120 -0.003 0.000 0.249 594 V C -0.144 175.884 176.094 -0.109 0.000 1.059 594 V CA 2.056 64.127 62.300 -0.382 0.000 1.051 594 V CB -1.690 29.851 31.823 -0.470 0.000 0.658 594 V HN 0.359 nan 8.190 nan 0.000 0.455 595 P HA -0.130 nan 4.420 nan 0.000 0.214 595 P C 0.378 177.749 177.300 0.118 0.000 1.163 595 P CA 1.247 64.382 63.100 0.058 0.000 0.883 595 P CB -0.173 31.540 31.700 0.022 0.000 0.788 596 H N -0.573 118.496 119.070 -0.000 0.000 2.815 596 H HA 0.240 4.795 4.556 -0.002 0.000 0.350 596 H C 0.629 175.961 175.328 0.007 0.000 1.080 596 H CA -0.738 55.306 56.048 -0.007 0.000 1.433 596 H CB 0.053 29.805 29.762 -0.015 0.000 1.432 596 H HN -0.044 nan 8.280 nan 0.000 0.592 597 L N 1.064 122.373 121.223 0.142 0.000 4.036 597 L HA -0.203 4.136 4.340 -0.003 0.000 0.389 597 L C -0.534 176.441 176.870 0.175 0.000 1.111 597 L CA 0.367 55.269 54.840 0.104 0.000 1.014 597 L CB -1.840 40.244 42.059 0.042 0.000 2.075 597 L HN 0.930 nan 8.230 nan 0.000 0.580 598 H N 0.000 119.079 119.070 0.015 0.000 2.539 598 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 598 H CA 0.000 56.024 56.048 -0.039 0.000 1.023 598 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 598 H HN 0.000 nan 8.280 nan 0.000 0.496