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 1ddt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKPKS GTQGNYDDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQAcAXXX XXXXXXXXXS DATA SEQUENCE cINLDWDVIR DKTKTKIESL KEHGPIKNKM SESPNKTVSE EKAKQYLEEF DATA SEQUENCE HQTALEHPEL SELKTVTGTN PVFAGANYAA WAVNVAQVID SETADNLEKT DATA SEQUENCE TAALSILPGI GSVMGIADGA VHHNTEEIVA QSIALSSLMV AQAIPLVGEL DATA SEQUENCE VDIGFAAYNF VESIINLFQV VHNSYNRPAY SPGHKTQPFL HDGYAVSWNT DATA SEQUENCE VEDSIIRTGF QGESGHDIKI TAENTPLPIA GVLLPTIPGK LDVNKSKTHI DATA SEQUENCE SVNGRKIRMR cRAIDGDVTF cRPKSPVYVG NGVHANLHVA FHRSSSEKIH DATA SEQUENCE SNEISSDSIG VLGYQKTVDH TKVNSKLSLF FEIKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 A N -0.166 122.687 122.820 0.055 0.000 2.076 2 A HA 0.068 4.388 4.320 0.000 0.000 0.220 2 A C 1.474 179.087 177.584 0.050 0.000 1.160 2 A CA 2.447 54.525 52.037 0.069 0.000 0.653 2 A CB -0.370 18.701 19.000 0.119 0.000 0.801 2 A HN 0.333 nan 8.150 nan 0.000 0.455 3 D N -0.715 119.709 120.400 0.040 0.000 2.336 3 D HA 0.122 4.763 4.640 0.000 0.000 0.228 3 D C 0.097 176.414 176.300 0.029 0.000 1.120 3 D CA 0.346 54.366 54.000 0.033 0.000 0.839 3 D CB 0.137 40.955 40.800 0.030 0.000 0.932 3 D HN 0.524 nan 8.370 nan 0.000 0.509 4 D N -1.080 119.338 120.400 0.029 0.000 2.392 4 D HA -0.047 4.594 4.640 0.000 0.000 0.206 4 D C 2.002 178.320 176.300 0.030 0.000 1.046 4 D CA 0.254 54.271 54.000 0.028 0.000 0.865 4 D CB 0.933 41.750 40.800 0.028 0.000 0.969 4 D HN 0.131 nan 8.370 nan 0.000 0.509 5 V N -2.862 117.069 119.914 0.028 0.000 3.539 5 V HA 0.316 4.436 4.120 0.000 0.000 0.262 5 V C 0.340 176.445 176.094 0.018 0.000 1.381 5 V CA -0.197 62.120 62.300 0.027 0.000 1.060 5 V CB 0.364 32.204 31.823 0.028 0.000 0.842 5 V HN -0.175 nan 8.190 nan 0.000 0.445 6 V N 2.105 122.027 119.914 0.013 0.000 2.581 6 V HA 0.592 4.713 4.120 0.000 0.000 0.303 6 V C -1.099 175.008 176.094 0.022 0.000 1.041 6 V CA -0.155 62.148 62.300 0.005 0.000 0.907 6 V CB 1.713 33.533 31.823 -0.005 0.000 0.994 6 V HN 0.465 nan 8.190 nan 0.000 0.442 7 D N 2.071 122.486 120.400 0.025 0.000 2.485 7 D HA 0.230 4.870 4.640 0.000 0.000 0.229 7 D C 1.204 177.529 176.300 0.041 0.000 1.101 7 D CA -0.070 53.951 54.000 0.035 0.000 0.906 7 D CB 1.308 42.133 40.800 0.041 0.000 1.019 7 D HN 0.508 nan 8.370 nan 0.000 0.516 8 S N 1.419 117.143 115.700 0.041 0.000 2.423 8 S HA -0.203 4.268 4.470 0.000 0.000 0.231 8 S C 1.931 176.567 174.600 0.060 0.000 1.014 8 S CA 0.967 59.195 58.200 0.046 0.000 0.965 8 S CB -0.411 62.815 63.200 0.042 0.000 0.785 8 S HN 0.440 nan 8.310 nan 0.000 0.495 9 S N 1.895 117.629 115.700 0.057 0.000 2.442 9 S HA 0.032 4.502 4.470 0.000 0.000 0.236 9 S C 1.327 175.983 174.600 0.093 0.000 1.007 9 S CA 0.468 58.707 58.200 0.064 0.000 0.965 9 S CB -0.258 62.971 63.200 0.048 0.000 0.773 9 S HN 0.394 nan 8.310 nan 0.000 0.504 10 K N 1.304 121.769 120.400 0.109 0.000 2.455 10 K HA 0.417 4.737 4.320 0.000 0.000 0.206 10 K C -0.390 176.357 176.600 0.245 0.000 1.027 10 K CA -0.039 56.350 56.287 0.170 0.000 1.113 10 K CB 0.769 33.350 32.500 0.137 0.000 0.850 10 K HN 0.245 nan 8.250 nan 0.000 0.503 11 S N 1.510 117.308 115.700 0.164 0.000 2.525 11 S HA 0.721 5.192 4.470 0.000 0.000 0.290 11 S C -0.392 174.311 174.600 0.171 0.000 1.152 11 S CA -0.672 57.558 58.200 0.049 0.000 1.072 11 S CB 0.506 63.700 63.200 -0.009 0.000 1.027 11 S HN 0.274 nan 8.310 nan 0.000 0.500 12 F N -0.639 119.302 119.950 -0.015 0.000 2.711 12 F HA 0.794 5.321 4.527 0.000 0.000 0.313 12 F C -1.303 174.467 175.800 -0.050 0.000 1.141 12 F CA -1.343 56.646 58.000 -0.018 0.000 0.941 12 F CB 0.565 39.565 39.000 0.000 0.000 1.349 12 F HN 0.227 nan 8.300 nan 0.000 0.464 13 V N 2.835 122.845 119.914 0.159 0.000 2.483 13 V HA 0.613 4.733 4.120 0.000 0.000 0.295 13 V C -0.365 175.841 176.094 0.186 0.000 1.035 13 V CA -0.545 61.784 62.300 0.049 0.000 0.896 13 V CB 1.628 33.466 31.823 0.025 0.000 0.986 13 V HN 0.905 nan 8.190 nan 0.000 0.447 14 M N 3.617 123.302 119.600 0.141 0.000 2.550 14 M HA 0.564 5.044 4.480 0.000 0.000 0.292 14 M C -0.842 175.550 176.300 0.154 0.000 1.221 14 M CA -0.563 54.869 55.300 0.220 0.000 0.873 14 M CB 2.487 35.317 32.600 0.385 0.000 1.727 14 M HN 0.819 nan 8.290 nan 0.000 0.459 15 E N 2.818 123.100 120.200 0.137 0.000 2.216 15 E HA 0.289 4.639 4.350 0.000 0.000 0.279 15 E C -0.705 175.973 176.600 0.131 0.000 0.997 15 E CA -0.272 56.194 56.400 0.109 0.000 0.817 15 E CB 0.724 30.468 29.700 0.074 0.000 1.096 15 E HN 0.821 nan 8.360 nan 0.000 0.393 16 N N 2.710 121.488 118.700 0.130 0.000 2.738 16 N HA -0.256 4.485 4.740 0.000 0.000 0.249 16 N C -0.902 174.686 175.510 0.130 0.000 1.047 16 N CA 0.726 53.843 53.050 0.112 0.000 0.707 16 N CB -1.538 36.983 38.487 0.057 0.000 0.937 16 N HN 0.491 nan 8.380 nan 0.000 0.545 17 F N 1.281 121.270 119.950 0.065 0.000 2.590 17 F HA 0.209 4.736 4.527 0.000 0.000 0.389 17 F C 0.800 176.593 175.800 -0.012 0.000 1.049 17 F CA -0.024 58.004 58.000 0.047 0.000 1.199 17 F CB 0.510 39.543 39.000 0.056 0.000 1.058 17 F HN 0.046 nan 8.300 nan 0.000 0.556 18 S N 3.783 119.011 115.700 -0.787 0.000 2.607 18 S HA 0.880 5.350 4.470 0.000 0.000 0.303 18 S C -0.825 173.157 174.600 -1.031 0.000 1.086 18 S CA 0.077 57.818 58.200 -0.767 0.000 0.995 18 S CB 1.093 64.043 63.200 -0.417 0.000 1.084 18 S HN 1.028 nan 8.310 nan 0.000 0.507 19 S N 1.675 116.872 115.700 -0.838 0.000 2.661 19 S HA 0.678 5.148 4.470 0.000 0.000 0.268 19 S C -2.118 172.061 174.600 -0.701 0.000 1.162 19 S CA -0.801 57.005 58.200 -0.657 0.000 0.817 19 S CB 0.385 63.378 63.200 -0.345 0.000 1.141 19 S HN 0.617 nan 8.310 nan 0.000 0.477 20 Y N -0.175 120.134 120.300 0.016 0.000 2.509 20 Y HA 0.739 5.289 4.550 0.000 0.000 0.341 20 Y C -0.012 175.932 175.900 0.073 0.000 1.038 20 Y CA -0.570 57.551 58.100 0.034 0.000 1.089 20 Y CB 1.675 40.139 38.460 0.006 0.000 1.241 20 Y HN 1.013 nan 8.280 nan 0.000 0.468 21 H N 0.091 119.258 119.070 0.161 0.000 2.840 21 H HA 0.566 5.123 4.556 0.000 0.000 0.340 21 H C -0.291 175.107 175.328 0.117 0.000 1.004 21 H CA -0.714 55.369 56.048 0.057 0.000 1.288 21 H CB 1.179 30.983 29.762 0.070 0.000 1.607 21 H HN 0.896 nan 8.280 nan 0.000 0.522 22 G N 3.299 111.935 108.800 -0.273 0.000 2.380 22 G HA2 0.413 4.373 3.960 0.000 0.000 0.262 22 G HA3 0.413 4.373 3.960 0.000 0.000 0.262 22 G C -0.687 174.155 174.900 -0.097 0.000 1.243 22 G CA -0.297 44.784 45.100 -0.033 0.000 0.865 22 G HN 0.616 nan 8.290 nan 0.000 0.513 23 T N 2.634 117.250 114.554 0.104 0.000 2.841 23 T HA 0.374 4.725 4.350 0.000 0.000 0.283 23 T C 0.137 174.960 174.700 0.204 0.000 1.000 23 T CA -0.743 61.475 62.100 0.197 0.000 0.977 23 T CB 1.872 70.886 68.868 0.243 0.000 0.979 23 T HN 0.449 nan 8.240 nan 0.000 0.446 24 K N 2.496 123.045 120.400 0.248 0.000 2.168 24 K HA 0.294 4.614 4.320 0.000 0.000 0.258 24 K C -2.571 174.207 176.600 0.296 0.000 1.010 24 K CA -1.887 54.563 56.287 0.272 0.000 0.929 24 K CB 0.200 32.856 32.500 0.259 0.000 0.998 24 K HN 0.260 nan 8.250 nan 0.000 0.479 25 P HA -0.078 nan 4.420 nan 0.000 0.261 25 P C 0.472 177.808 177.300 0.059 0.000 1.183 25 P CA 0.942 64.112 63.100 0.115 0.000 0.761 25 P CB 0.421 32.175 31.700 0.090 0.000 0.785 26 G N 2.163 110.928 108.800 -0.058 0.000 2.278 26 G HA2 -0.272 3.688 3.960 0.000 0.000 0.210 26 G HA3 -0.272 3.688 3.960 0.000 0.000 0.210 26 G C 0.350 174.896 174.900 -0.590 0.000 1.000 26 G CA -0.292 44.610 45.100 -0.329 0.000 0.635 26 G HN 0.493 nan 8.290 nan 0.000 0.495 27 Y N 0.182 120.515 120.300 0.055 0.000 2.527 27 Y HA 0.429 4.979 4.550 0.000 0.000 0.247 27 Y C 2.269 178.202 175.900 0.055 0.000 1.138 27 Y CA 0.404 58.541 58.100 0.061 0.000 1.228 27 Y CB 0.520 39.037 38.460 0.094 0.000 1.252 27 Y HN 0.137 nan 8.280 nan 0.000 0.531 28 V N 0.172 120.164 119.914 0.130 0.000 2.490 28 V HA -0.257 3.863 4.120 0.000 0.000 0.250 28 V C 1.655 177.778 176.094 0.049 0.000 1.061 28 V CA 2.228 64.576 62.300 0.081 0.000 1.064 28 V CB -0.159 31.676 31.823 0.020 0.000 0.670 28 V HN 0.415 nan 8.190 nan 0.000 0.461 29 D N 0.124 120.541 120.400 0.027 0.000 2.144 29 D HA -0.068 4.572 4.640 0.000 0.000 0.207 29 D C 2.445 178.759 176.300 0.023 0.000 0.970 29 D CA 1.654 55.660 54.000 0.011 0.000 0.853 29 D CB -0.163 40.630 40.800 -0.010 0.000 1.007 29 D HN 0.566 nan 8.370 nan 0.000 0.469 30 S N 1.120 116.839 115.700 0.031 0.000 2.399 30 S HA -0.141 4.329 4.470 0.000 0.000 0.231 30 S C 2.194 176.835 174.600 0.069 0.000 1.022 30 S CA 0.447 58.675 58.200 0.047 0.000 0.983 30 S CB -0.606 62.627 63.200 0.056 0.000 0.803 30 S HN 0.279 nan 8.310 nan 0.000 0.480 31 I N 1.369 122.004 120.570 0.110 0.000 2.614 31 I HA -0.159 4.011 4.170 0.000 0.000 0.258 31 I C 2.382 178.512 176.117 0.022 0.000 1.189 31 I CA 1.101 62.449 61.300 0.080 0.000 1.462 31 I CB -0.216 37.864 38.000 0.132 0.000 1.092 31 I HN 0.348 nan 8.210 nan 0.000 0.442 32 Q N 0.369 120.184 119.800 0.024 0.000 2.437 32 Q HA -0.177 4.164 4.340 0.000 0.000 0.210 32 Q C 1.663 177.653 176.000 -0.016 0.000 0.972 32 Q CA 0.887 56.690 55.803 -0.001 0.000 0.903 32 Q CB 0.051 28.790 28.738 0.002 0.000 0.967 32 Q HN 0.530 nan 8.270 nan 0.000 0.486 33 K N -0.212 120.181 120.400 -0.010 0.000 2.432 33 K HA 0.098 4.418 4.320 0.000 0.000 0.196 33 K C 0.479 177.059 176.600 -0.033 0.000 1.038 33 K CA 0.528 56.804 56.287 -0.017 0.000 0.986 33 K CB 0.598 33.094 32.500 -0.007 0.000 0.782 33 K HN 0.180 nan 8.250 nan 0.000 0.485 34 G N 1.033 109.803 108.800 -0.050 0.000 2.316 34 G HA2 0.018 3.978 3.960 0.000 0.000 0.468 34 G HA3 0.018 3.978 3.960 0.000 0.000 0.468 34 G C -1.373 173.454 174.900 -0.122 0.000 1.523 34 G CA -1.110 43.940 45.100 -0.083 0.000 0.972 34 G HN -0.070 nan 8.290 nan 0.000 0.667 35 I N 1.568 122.019 120.570 -0.199 0.000 2.371 35 I HA 0.552 4.723 4.170 0.000 0.000 0.290 35 I C 0.232 176.271 176.117 -0.130 0.000 1.028 35 I CA -0.151 60.971 61.300 -0.297 0.000 1.345 35 I CB 1.276 38.892 38.000 -0.639 0.000 1.407 35 I HN 0.535 nan 8.210 nan 0.000 0.501 36 Q N 4.855 124.616 119.800 -0.065 0.000 2.320 36 Q HA 0.194 4.534 4.340 0.000 0.000 0.272 36 Q C -0.865 174.968 176.000 -0.278 0.000 1.023 36 Q CA -0.784 54.977 55.803 -0.069 0.000 0.855 36 Q CB 2.707 31.393 28.738 -0.086 0.000 1.367 36 Q HN 0.615 nan 8.270 nan 0.000 0.406 37 K N 4.288 124.325 120.400 -0.605 0.000 2.430 37 K HA 0.140 4.460 4.320 0.000 0.000 0.280 37 K C -2.150 174.013 176.600 -0.728 0.000 1.063 37 K CA -0.786 54.604 56.287 -1.496 0.000 1.071 37 K CB 0.318 31.973 32.500 -1.407 0.000 0.899 37 K HN 0.232 nan 8.250 nan 0.000 0.473 38 P HA 0.029 nan 4.420 nan 0.000 0.272 38 P C -0.136 177.027 177.300 -0.227 0.000 1.230 38 P CA -0.303 62.636 63.100 -0.270 0.000 0.788 38 P CB 0.642 32.245 31.700 -0.161 0.000 0.949 39 K N -0.521 119.800 120.400 -0.131 0.000 2.314 39 K HA 0.091 4.411 4.320 0.000 0.000 0.198 39 K C 0.830 177.393 176.600 -0.061 0.000 1.045 39 K CA 0.721 56.951 56.287 -0.094 0.000 0.988 39 K CB 0.057 32.520 32.500 -0.061 0.000 0.783 39 K HN 0.321 nan 8.250 nan 0.000 0.484 40 S N -0.331 115.342 115.700 -0.044 0.000 2.472 40 S HA 0.604 5.074 4.470 0.000 0.000 0.303 40 S C -0.196 174.395 174.600 -0.014 0.000 1.099 40 S CA 0.189 58.379 58.200 -0.016 0.000 1.077 40 S CB 1.300 64.504 63.200 0.007 0.000 1.031 40 S HN 0.560 nan 8.310 nan 0.000 0.487 41 G N 2.279 111.081 108.800 0.004 0.000 2.592 41 G HA2 -0.162 3.799 3.960 0.000 0.000 0.684 41 G HA3 -0.162 3.799 3.960 0.000 0.000 0.684 41 G C 0.372 175.291 174.900 0.031 0.000 1.291 41 G CA 0.004 45.117 45.100 0.022 0.000 0.891 41 G HN 1.311 nan 8.290 nan 0.000 0.544 42 T N -2.438 112.153 114.554 0.061 0.000 3.160 42 T HA 0.236 4.587 4.350 0.000 0.000 0.257 42 T C 1.139 175.915 174.700 0.127 0.000 1.147 42 T CA 1.422 63.572 62.100 0.082 0.000 1.064 42 T CB -0.144 68.787 68.868 0.105 0.000 0.949 42 T HN 1.421 nan 8.240 nan 0.000 0.526 43 Q N 0.250 120.139 119.800 0.148 0.000 2.453 43 Q HA -0.214 4.127 4.340 0.000 0.000 0.294 43 Q C 1.200 177.546 176.000 0.577 0.000 1.295 43 Q CA 0.529 56.514 55.803 0.304 0.000 0.853 43 Q CB -1.965 26.856 28.738 0.138 0.000 1.193 43 Q HN 0.910 nan 8.270 nan 0.000 0.461 44 G N -1.102 107.909 108.800 0.351 0.000 2.284 44 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 44 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 44 G C -0.037 174.872 174.900 0.016 0.000 1.009 44 G CA -0.014 45.208 45.100 0.204 0.000 0.625 44 G HN 0.404 nan 8.290 nan 0.000 0.501 45 N N -1.758 117.038 118.700 0.160 0.000 2.636 45 N HA 0.282 5.023 4.740 0.000 0.000 0.261 45 N C 0.332 175.948 175.510 0.177 0.000 1.195 45 N CA -0.068 53.081 53.050 0.164 0.000 0.902 45 N CB 1.187 39.849 38.487 0.291 0.000 1.627 45 N HN 0.105 nan 8.380 nan 0.000 0.491 46 Y N 1.472 121.820 120.300 0.080 0.000 2.242 46 Y HA -0.023 4.528 4.550 0.000 0.000 0.291 46 Y C 0.538 176.499 175.900 0.102 0.000 1.137 46 Y CA 1.460 59.604 58.100 0.073 0.000 1.181 46 Y CB 0.042 38.533 38.460 0.052 0.000 0.989 46 Y HN 0.460 nan 8.280 nan 0.000 0.527 47 D N 0.545 121.017 120.400 0.120 0.000 2.264 47 D HA 0.020 4.660 4.640 0.000 0.000 0.250 47 D C 0.510 176.849 176.300 0.065 0.000 1.113 47 D CA -0.048 53.993 54.000 0.069 0.000 0.871 47 D CB 0.999 42.010 40.800 0.352 0.000 1.167 47 D HN 0.257 nan 8.370 nan 0.000 0.447 48 D N 2.423 122.799 120.400 -0.041 0.000 2.133 48 D HA -0.175 4.465 4.640 0.000 0.000 0.195 48 D C 0.994 177.262 176.300 -0.053 0.000 0.997 48 D CA 1.006 54.986 54.000 -0.033 0.000 0.840 48 D CB 0.258 41.020 40.800 -0.063 0.000 0.947 48 D HN 0.566 nan 8.370 nan 0.000 0.452 49 D N -0.961 119.353 120.400 -0.144 0.000 2.263 49 D HA -0.137 4.504 4.640 0.000 0.000 0.208 49 D C 1.212 177.202 176.300 -0.517 0.000 0.971 49 D CA 0.648 54.419 54.000 -0.383 0.000 0.867 49 D CB -0.132 40.324 40.800 -0.572 0.000 0.929 49 D HN 0.445 nan 8.370 nan 0.000 0.492 50 W N 1.086 122.423 121.300 0.061 0.000 3.132 50 W HA 0.183 4.843 4.660 0.000 0.000 0.364 50 W C 0.420 177.043 176.519 0.174 0.000 1.129 50 W CA -0.675 56.735 57.345 0.107 0.000 1.815 50 W CB 0.510 30.053 29.460 0.138 0.000 1.099 50 W HN -0.401 nan 8.180 nan 0.000 0.605 51 K N 1.250 121.821 120.400 0.286 0.000 2.412 51 K HA 0.470 4.790 4.320 0.000 0.000 0.281 51 K C 0.520 177.290 176.600 0.283 0.000 1.027 51 K CA 0.398 56.898 56.287 0.356 0.000 0.989 51 K CB 0.577 33.270 32.500 0.323 0.000 0.935 51 K HN 0.087 nan 8.250 nan 0.000 0.475 52 G N 1.942 110.853 108.800 0.184 0.000 2.322 52 G HA2 0.165 4.126 3.960 0.000 0.000 0.295 52 G HA3 0.165 4.126 3.960 0.000 0.000 0.295 52 G C -2.123 172.273 174.900 -0.841 0.000 1.369 52 G CA -1.011 43.682 45.100 -0.678 0.000 0.821 52 G HN 0.385 nan 8.290 nan 0.000 0.536 53 F N 0.836 119.962 119.950 -1.372 0.000 2.410 53 F HA 0.763 5.291 4.527 0.000 0.000 0.348 53 F C -0.890 174.727 175.800 -0.305 0.000 1.106 53 F CA -1.004 56.486 58.000 -0.849 0.000 1.163 53 F CB 0.790 39.266 39.000 -0.873 0.000 1.129 53 F HN 0.358 nan 8.300 nan 0.000 0.516 54 Y N 3.806 123.651 120.300 -0.759 0.000 2.352 54 Y HA 0.526 5.076 4.550 0.001 0.000 0.339 54 Y C 0.114 175.681 175.900 -0.556 0.000 0.992 54 Y CA -0.586 57.218 58.100 -0.493 0.000 1.100 54 Y CB 1.713 39.971 38.460 -0.336 0.000 1.192 54 Y HN 0.660 nan 8.280 nan 0.000 0.458 55 S N 0.594 116.198 115.700 -0.160 0.000 2.685 55 S HA 0.854 5.325 4.470 0.000 0.000 0.282 55 S C -0.790 173.921 174.600 0.185 0.000 1.159 55 S CA -0.873 57.332 58.200 0.009 0.000 0.833 55 S CB 2.345 65.571 63.200 0.044 0.000 1.151 55 S HN 0.566 nan 8.310 nan 0.000 0.485 56 T N -0.485 114.212 114.554 0.237 0.000 2.900 56 T HA 0.393 4.743 4.350 0.000 0.000 0.303 56 T C -0.351 174.518 174.700 0.281 0.000 1.142 56 T CA -0.260 61.937 62.100 0.161 0.000 1.007 56 T CB 1.509 70.410 68.868 0.056 0.000 1.156 56 T HN 0.778 nan 8.240 nan 0.000 0.490 57 D N 2.216 122.735 120.400 0.198 0.000 2.348 57 D HA -0.043 4.597 4.640 0.000 0.000 0.216 57 D C 0.376 176.840 176.300 0.274 0.000 0.970 57 D CA 0.345 54.545 54.000 0.334 0.000 0.889 57 D CB 0.027 41.008 40.800 0.301 0.000 0.912 57 D HN 0.384 nan 8.370 nan 0.000 0.524 58 N N 1.047 119.807 118.700 0.100 0.000 2.446 58 N HA 0.034 4.774 4.740 0.000 0.000 0.265 58 N C 1.073 176.462 175.510 -0.201 0.000 0.975 58 N CA -0.354 52.656 53.050 -0.066 0.000 0.928 58 N CB 1.640 40.030 38.487 -0.162 0.000 1.160 58 N HN 0.144 nan 8.380 nan 0.000 0.495 59 K N 3.010 123.034 120.400 -0.627 0.000 2.211 59 K HA -0.130 4.190 4.320 0.000 0.000 0.203 59 K C 0.485 176.792 176.600 -0.487 0.000 1.050 59 K CA 1.276 57.029 56.287 -0.890 0.000 0.945 59 K CB -0.179 31.413 32.500 -1.512 0.000 0.732 59 K HN 0.422 nan 8.250 nan 0.000 0.451 60 Y N 2.223 122.401 120.300 -0.203 0.000 2.337 60 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 60 Y C 1.958 177.814 175.900 -0.073 0.000 1.123 60 Y CA 0.806 58.822 58.100 -0.140 0.000 1.201 60 Y CB -0.308 38.022 38.460 -0.217 0.000 1.011 60 Y HN 0.119 nan 8.280 nan 0.000 0.545 61 D N -0.067 120.306 120.400 -0.045 0.000 2.103 61 D HA -0.115 4.525 4.640 0.000 0.000 0.199 61 D C 2.336 178.690 176.300 0.090 0.000 0.978 61 D CA 1.332 55.267 54.000 -0.108 0.000 0.829 61 D CB -0.412 40.027 40.800 -0.601 0.000 0.981 61 D HN 0.288 nan 8.370 nan 0.000 0.464 62 A N 1.519 124.402 122.820 0.105 0.000 1.892 62 A HA -0.200 4.120 4.320 0.000 0.000 0.218 62 A C 2.350 180.088 177.584 0.257 0.000 1.188 62 A CA 2.605 54.781 52.037 0.233 0.000 0.631 62 A CB -0.848 18.246 19.000 0.156 0.000 0.822 62 A HN 0.253 nan 8.150 nan 0.000 0.447 63 A N -0.738 122.214 122.820 0.221 0.000 2.032 63 A HA 0.080 4.400 4.320 0.000 0.000 0.221 63 A C 2.212 179.882 177.584 0.143 0.000 1.165 63 A CA 1.802 54.018 52.037 0.299 0.000 0.645 63 A CB -1.209 18.086 19.000 0.491 0.000 0.807 63 A HN 0.897 nan 8.150 nan 0.000 0.453 64 G N -2.926 105.903 108.800 0.049 0.000 2.776 64 G HA2 0.037 3.998 3.960 0.000 0.000 0.209 64 G HA3 0.037 3.998 3.960 0.000 0.000 0.209 64 G C 0.786 175.570 174.900 -0.193 0.000 1.145 64 G CA 0.501 45.538 45.100 -0.105 0.000 0.791 64 G HN 0.573 nan 8.290 nan 0.000 0.530 65 Y N 0.607 120.925 120.300 0.030 0.000 2.607 65 Y HA 0.184 4.734 4.550 0.000 0.000 0.266 65 Y C 2.145 178.052 175.900 0.011 0.000 1.178 65 Y CA 0.061 58.160 58.100 -0.002 0.000 1.226 65 Y CB 0.673 39.097 38.460 -0.060 0.000 1.144 65 Y HN 0.236 nan 8.280 nan 0.000 0.528 66 S N -1.980 113.815 115.700 0.158 0.000 2.557 66 S HA 0.197 4.668 4.470 0.000 0.000 0.223 66 S C 0.154 174.832 174.600 0.130 0.000 0.969 66 S CA -0.270 58.037 58.200 0.177 0.000 0.927 66 S CB -0.473 62.907 63.200 0.300 0.000 0.806 66 S HN -0.064 nan 8.310 nan 0.000 0.489 67 V N 3.346 123.301 119.914 0.069 0.000 2.498 67 V HA 0.251 4.372 4.120 0.000 0.000 0.279 67 V C 0.286 176.419 176.094 0.064 0.000 1.048 67 V CA -0.842 61.483 62.300 0.041 0.000 0.967 67 V CB 0.922 32.739 31.823 -0.009 0.000 0.988 67 V HN 0.471 nan 8.190 nan 0.000 0.473 68 D N 4.103 124.545 120.400 0.069 0.000 2.772 68 D HA -0.178 4.462 4.640 0.000 0.000 0.227 68 D C 1.175 177.514 176.300 0.064 0.000 1.114 68 D CA 0.906 54.953 54.000 0.078 0.000 0.832 68 D CB 0.283 41.121 40.800 0.062 0.000 1.154 68 D HN 0.624 nan 8.370 nan 0.000 0.514 69 N N 2.503 121.249 118.700 0.076 0.000 2.459 69 N HA -0.136 4.604 4.740 0.000 0.000 0.181 69 N C 0.622 176.160 175.510 0.046 0.000 1.046 69 N CA 0.348 53.434 53.050 0.059 0.000 0.904 69 N CB 0.296 38.823 38.487 0.066 0.000 0.964 69 N HN 0.438 nan 8.380 nan 0.000 0.444 70 E N 0.442 120.672 120.200 0.050 0.000 2.216 70 E HA 0.045 4.395 4.350 0.000 0.000 0.192 70 E C -0.084 176.533 176.600 0.029 0.000 0.988 70 E CA 0.661 57.084 56.400 0.039 0.000 0.834 70 E CB 0.038 29.764 29.700 0.042 0.000 0.772 70 E HN 0.293 nan 8.360 nan 0.000 0.479 71 N N 0.847 119.564 118.700 0.028 0.000 2.750 71 N HA 0.106 4.847 4.740 0.000 0.000 0.253 71 N C -2.182 173.337 175.510 0.015 0.000 1.408 71 N CA -0.871 52.190 53.050 0.019 0.000 0.780 71 N CB 1.918 40.416 38.487 0.019 0.000 1.191 71 N HN -0.006 nan 8.380 nan 0.000 0.511 72 P HA -0.047 nan 4.420 nan 0.000 0.223 72 P C 1.316 178.615 177.300 -0.001 0.000 1.151 72 P CA 0.520 63.623 63.100 0.006 0.000 0.787 72 P CB 0.800 32.503 31.700 0.004 0.000 0.788 73 L N 0.135 121.358 121.223 -0.001 0.000 2.095 73 L HA -0.020 4.320 4.340 0.000 0.000 0.204 73 L C 2.167 179.035 176.870 -0.003 0.000 1.080 73 L CA 2.046 56.885 54.840 -0.002 0.000 0.759 73 L CB -0.602 41.454 42.059 -0.004 0.000 0.914 73 L HN 0.145 nan 8.230 nan 0.000 0.439 74 S N -1.813 113.884 115.700 -0.005 0.000 2.847 74 S HA 0.239 4.709 4.470 0.000 0.000 0.254 74 S C 0.710 175.306 174.600 -0.007 0.000 1.039 74 S CA -0.138 58.055 58.200 -0.012 0.000 1.113 74 S CB 0.239 63.426 63.200 -0.021 0.000 1.092 74 S HN 0.180 nan 8.310 nan 0.000 0.620 75 G N 1.842 110.643 108.800 0.001 0.000 2.621 75 G HA2 0.479 4.439 3.960 0.000 0.000 0.271 75 G HA3 0.479 4.439 3.960 0.000 0.000 0.271 75 G C -0.404 174.500 174.900 0.006 0.000 1.236 75 G CA -0.625 44.482 45.100 0.011 0.000 0.958 75 G HN 0.188 nan 8.290 nan 0.000 0.512 76 K N -0.449 119.964 120.400 0.022 0.000 2.258 76 K HA 0.517 4.838 4.320 0.000 0.000 0.264 76 K C 0.351 176.975 176.600 0.041 0.000 1.007 76 K CA -0.237 56.067 56.287 0.029 0.000 0.941 76 K CB 1.132 33.661 32.500 0.049 0.000 0.966 76 K HN 0.548 nan 8.250 nan 0.000 0.480 77 A N 0.998 123.847 122.820 0.047 0.000 2.324 77 A HA 0.628 4.948 4.320 0.000 0.000 0.330 77 A C 1.017 178.759 177.584 0.263 0.000 1.165 77 A CA -0.069 52.032 52.037 0.106 0.000 0.813 77 A CB 1.205 20.149 19.000 -0.092 0.000 1.197 77 A HN 0.638 nan 8.150 nan 0.000 0.484 78 G N 0.819 109.784 108.800 0.276 0.000 2.610 78 G HA2 0.490 4.451 3.960 0.000 0.000 0.215 78 G HA3 0.490 4.451 3.960 0.000 0.000 0.215 78 G C 0.654 175.614 174.900 0.099 0.000 1.243 78 G CA 0.797 46.014 45.100 0.196 0.000 0.847 78 G HN 1.780 nan 8.290 nan 0.000 0.560 79 G N -2.128 106.671 108.800 -0.002 0.000 2.427 79 G HA2 0.465 4.425 3.960 0.000 0.000 0.306 79 G HA3 0.465 4.425 3.960 0.000 0.000 0.306 79 G C -2.173 172.575 174.900 -0.253 0.000 1.280 79 G CA 0.020 44.848 45.100 -0.453 0.000 0.837 79 G HN 0.704 nan 8.290 nan 0.000 0.482 80 V N 0.130 119.846 119.914 -0.331 0.000 2.735 80 V HA 0.778 4.898 4.120 0.000 0.000 0.310 80 V C 0.078 176.169 176.094 -0.006 0.000 1.061 80 V CA -0.611 61.638 62.300 -0.085 0.000 0.913 80 V CB 1.405 33.179 31.823 -0.082 0.000 1.005 80 V HN 1.400 nan 8.190 nan 0.000 0.428 81 V N 0.964 120.954 119.914 0.127 0.000 2.914 81 V HA 0.712 4.832 4.120 0.000 0.000 0.314 81 V C -0.599 175.597 176.094 0.170 0.000 1.084 81 V CA -1.023 61.349 62.300 0.120 0.000 0.963 81 V CB 1.920 33.813 31.823 0.116 0.000 1.025 81 V HN 0.877 nan 8.190 nan 0.000 0.432 82 K N 2.454 122.902 120.400 0.080 0.000 2.185 82 K HA 0.722 5.042 4.320 0.000 0.000 0.269 82 K C -0.808 175.715 176.600 -0.127 0.000 0.987 82 K CA -0.574 55.661 56.287 -0.086 0.000 0.865 82 K CB 1.840 34.276 32.500 -0.105 0.000 1.090 82 K HN 1.045 nan 8.250 nan 0.000 0.450 83 V N 0.643 120.441 119.914 -0.193 0.000 2.513 83 V HA 0.614 4.735 4.120 0.000 0.000 0.299 83 V C -0.649 175.248 176.094 -0.328 0.000 1.035 83 V CA -0.474 61.704 62.300 -0.204 0.000 0.889 83 V CB 1.490 33.242 31.823 -0.118 0.000 0.988 83 V HN 0.749 nan 8.190 nan 0.000 0.440 84 T N 4.145 118.526 114.554 -0.288 0.000 2.893 84 T HA 0.606 4.956 4.350 0.000 0.000 0.293 84 T C -1.276 173.306 174.700 -0.196 0.000 1.027 84 T CA -0.168 61.779 62.100 -0.254 0.000 0.988 84 T CB 1.352 70.129 68.868 -0.151 0.000 1.043 84 T HN 0.607 nan 8.240 nan 0.000 0.461 85 Y N 3.889 124.165 120.300 -0.040 0.000 2.326 85 Y HA 0.386 4.936 4.550 0.000 0.000 0.337 85 Y C -1.894 174.019 175.900 0.021 0.000 1.023 85 Y CA -2.279 55.832 58.100 0.019 0.000 1.143 85 Y CB 1.120 39.636 38.460 0.093 0.000 1.183 85 Y HN 0.355 nan 8.280 nan 0.000 0.485 86 P HA 0.300 nan 4.420 nan 0.000 0.278 86 P C 0.446 177.806 177.300 0.101 0.000 1.238 86 P CA 0.497 63.663 63.100 0.110 0.000 0.794 86 P CB 1.643 33.387 31.700 0.073 0.000 0.955 87 G N 1.787 110.630 108.800 0.071 0.000 2.512 87 G HA2 -0.190 3.770 3.960 0.000 0.000 0.240 87 G HA3 -0.190 3.770 3.960 0.000 0.000 0.240 87 G C -1.400 173.532 174.900 0.053 0.000 1.246 87 G CA -0.495 44.635 45.100 0.049 0.000 0.919 87 G HN 0.584 nan 8.290 nan 0.000 0.577 88 L N 1.435 122.669 121.223 0.019 0.000 2.295 88 L HA 0.735 5.075 4.340 0.000 0.000 0.285 88 L C 0.662 177.494 176.870 -0.062 0.000 1.035 88 L CA -0.206 54.635 54.840 0.002 0.000 0.806 88 L CB 1.412 43.467 42.059 -0.006 0.000 1.214 88 L HN 0.771 nan 8.230 nan 0.000 0.426 89 T N 2.259 116.765 114.554 -0.079 0.000 2.861 89 T HA 0.367 4.717 4.350 0.000 0.000 0.287 89 T C -0.504 174.036 174.700 -0.267 0.000 1.003 89 T CA -0.779 61.187 62.100 -0.223 0.000 0.977 89 T CB 1.803 70.537 68.868 -0.224 0.000 0.996 89 T HN 0.218 nan 8.240 nan 0.000 0.448 90 K N 2.935 123.168 120.400 -0.280 0.000 2.284 90 K HA 0.425 4.746 4.320 0.000 0.000 0.287 90 K C -0.937 175.396 176.600 -0.445 0.000 1.081 90 K CA -0.523 55.589 56.287 -0.293 0.000 0.910 90 K CB 0.023 32.430 32.500 -0.155 0.000 1.088 90 K HN 0.370 nan 8.250 nan 0.000 0.478 91 V N 6.459 125.954 119.914 -0.698 0.000 2.385 91 V HA 0.291 4.411 4.120 0.000 0.000 0.269 91 V C -0.430 175.381 176.094 -0.473 0.000 1.043 91 V CA -0.888 60.969 62.300 -0.738 0.000 0.906 91 V CB 0.798 31.899 31.823 -1.203 0.000 0.995 91 V HN 0.609 nan 8.190 nan 0.000 0.467 92 L N 5.776 126.855 121.223 -0.239 0.000 2.276 92 L HA 0.757 5.097 4.340 0.000 0.000 0.286 92 L C 0.475 177.305 176.870 -0.066 0.000 1.024 92 L CA -0.072 54.696 54.840 -0.120 0.000 0.826 92 L CB 1.028 43.049 42.059 -0.063 0.000 1.211 92 L HN 0.698 nan 8.230 nan 0.000 0.422 93 A N 6.408 129.205 122.820 -0.038 0.000 2.320 93 A HA 0.615 4.935 4.320 0.000 0.000 0.287 93 A C -0.566 177.027 177.584 0.014 0.000 1.181 93 A CA -0.422 51.620 52.037 0.008 0.000 0.831 93 A CB 0.014 19.041 19.000 0.046 0.000 1.102 93 A HN 0.730 nan 8.150 nan 0.000 0.513 94 L N 2.507 123.744 121.223 0.023 0.000 2.343 94 L HA 0.370 4.710 4.340 0.000 0.000 0.275 94 L C 1.210 178.098 176.870 0.031 0.000 1.056 94 L CA -0.474 54.385 54.840 0.031 0.000 0.804 94 L CB 1.524 43.618 42.059 0.058 0.000 1.203 94 L HN 0.811 nan 8.230 nan 0.000 0.440 95 K N 0.935 121.355 120.400 0.033 0.000 2.400 95 K HA 0.218 4.538 4.320 0.000 0.000 0.194 95 K C -0.378 176.241 176.600 0.031 0.000 1.033 95 K CA 0.343 56.648 56.287 0.030 0.000 1.021 95 K CB 0.654 33.172 32.500 0.030 0.000 0.808 95 K HN 0.322 nan 8.250 nan 0.000 0.505 96 V N 1.522 121.461 119.914 0.042 0.000 2.971 96 V HA 0.035 4.156 4.120 0.000 0.000 0.309 96 V C -0.906 175.231 176.094 0.072 0.000 1.130 96 V CA -0.753 61.577 62.300 0.050 0.000 0.964 96 V CB 2.138 33.998 31.823 0.061 0.000 1.029 96 V HN 0.234 nan 8.190 nan 0.000 0.427 97 D N 1.813 122.238 120.400 0.042 0.000 2.462 97 D HA 0.044 4.684 4.640 0.000 0.000 0.221 97 D C 0.067 176.480 176.300 0.190 0.000 1.173 97 D CA -0.184 53.809 54.000 -0.011 0.000 0.831 97 D CB 0.240 40.902 40.800 -0.230 0.000 1.001 97 D HN 0.361 nan 8.370 nan 0.000 0.499 98 N N 1.023 119.873 118.700 0.249 0.000 2.420 98 N HA 0.250 4.990 4.740 0.000 0.000 0.249 98 N C 0.828 176.534 175.510 0.326 0.000 1.033 98 N CA -0.066 53.150 53.050 0.275 0.000 0.944 98 N CB 1.646 40.222 38.487 0.148 0.000 1.113 98 N HN 0.087 nan 8.380 nan 0.000 0.502 99 A N 4.034 127.084 122.820 0.383 0.000 2.015 99 A HA -0.085 4.235 4.320 0.000 0.000 0.219 99 A C 1.734 179.312 177.584 -0.010 0.000 1.163 99 A CA 1.023 53.087 52.037 0.044 0.000 0.646 99 A CB -0.063 18.720 19.000 -0.361 0.000 0.806 99 A HN 0.716 nan 8.150 nan 0.000 0.448 100 E N -0.306 119.921 120.200 0.045 0.000 2.072 100 E HA -0.099 4.251 4.350 0.000 0.000 0.190 100 E C 2.071 178.690 176.600 0.031 0.000 0.982 100 E CA 1.596 58.010 56.400 0.024 0.000 0.803 100 E CB -0.800 28.921 29.700 0.036 0.000 0.755 100 E HN 0.582 nan 8.360 nan 0.000 0.453 101 T N 2.056 116.642 114.554 0.055 0.000 2.684 101 T HA -0.115 4.235 4.350 0.000 0.000 0.267 101 T C 2.173 176.899 174.700 0.043 0.000 1.036 101 T CA 1.061 63.192 62.100 0.051 0.000 1.148 101 T CB -0.258 68.648 68.868 0.065 0.000 0.863 101 T HN 0.085 nan 8.240 nan 0.000 0.436 102 I N 0.619 121.217 120.570 0.047 0.000 2.226 102 I HA -0.160 4.010 4.170 0.000 0.000 0.245 102 I C 2.546 178.667 176.117 0.008 0.000 1.100 102 I CA 1.330 62.646 61.300 0.027 0.000 1.374 102 I CB -0.255 37.764 38.000 0.031 0.000 1.057 102 I HN 0.170 nan 8.210 nan 0.000 0.413 103 K N 0.448 120.843 120.400 -0.008 0.000 2.148 103 K HA -0.183 4.137 4.320 0.000 0.000 0.204 103 K C 2.164 178.779 176.600 0.024 0.000 1.050 103 K CA 1.019 57.305 56.287 -0.002 0.000 0.942 103 K CB -0.057 32.423 32.500 -0.032 0.000 0.724 103 K HN 0.229 nan 8.250 nan 0.000 0.446 104 K N 1.050 121.463 120.400 0.023 0.000 1.991 104 K HA -0.127 4.193 4.320 0.000 0.000 0.207 104 K C 1.892 178.514 176.600 0.037 0.000 1.045 104 K CA 1.172 57.476 56.287 0.029 0.000 0.937 104 K CB 0.198 32.714 32.500 0.026 0.000 0.720 104 K HN -0.054 nan 8.250 nan 0.000 0.438 105 E N 1.083 121.305 120.200 0.037 0.000 2.077 105 E HA -0.159 4.191 4.350 0.000 0.000 0.193 105 E C 1.913 178.547 176.600 0.057 0.000 0.989 105 E CA 0.895 57.320 56.400 0.041 0.000 0.800 105 E CB -0.156 29.566 29.700 0.037 0.000 0.746 105 E HN 0.367 nan 8.360 nan 0.000 0.452 106 L N 0.279 121.537 121.223 0.058 0.000 2.610 106 L HA 0.049 4.389 4.340 0.000 0.000 0.232 106 L C 0.764 177.720 176.870 0.143 0.000 1.149 106 L CA 0.402 55.304 54.840 0.103 0.000 0.872 106 L CB -0.734 41.347 42.059 0.037 0.000 0.992 106 L HN 0.202 nan 8.230 nan 0.000 0.447 107 G N 1.334 110.188 108.800 0.091 0.000 2.371 107 G HA2 -0.281 3.680 3.960 0.000 0.000 0.299 107 G HA3 -0.281 3.680 3.960 0.000 0.000 0.299 107 G C 0.016 174.971 174.900 0.091 0.000 1.014 107 G CA 0.280 45.426 45.100 0.076 0.000 1.097 107 G HN 0.313 nan 8.290 nan 0.000 0.512 108 L N -0.545 120.734 121.223 0.094 0.000 2.421 108 L HA 0.704 5.044 4.340 0.000 0.000 0.267 108 L C 1.346 178.249 176.870 0.055 0.000 1.036 108 L CA -0.758 54.144 54.840 0.105 0.000 0.829 108 L CB 1.157 43.297 42.059 0.135 0.000 1.437 108 L HN 0.257 nan 8.230 nan 0.000 0.488 109 S N -0.271 115.456 115.700 0.044 0.000 2.549 109 S HA 0.142 4.612 4.470 0.000 0.000 0.286 109 S C 0.815 175.416 174.600 0.001 0.000 1.314 109 S CA -0.340 57.872 58.200 0.019 0.000 1.062 109 S CB 0.240 63.448 63.200 0.013 0.000 0.865 109 S HN 0.506 nan 8.310 nan 0.000 0.498 110 L N 4.095 125.318 121.223 -0.001 0.000 2.418 110 L HA 0.016 4.356 4.340 0.000 0.000 0.218 110 L C 2.636 179.494 176.870 -0.021 0.000 1.125 110 L CA 1.106 55.940 54.840 -0.010 0.000 0.835 110 L CB -0.554 41.505 42.059 -0.001 0.000 0.953 110 L HN 0.922 nan 8.230 nan 0.000 0.454 111 T N -3.234 111.309 114.554 -0.018 0.000 2.735 111 T HA -0.057 4.293 4.350 0.000 0.000 0.256 111 T C 0.842 175.520 174.700 -0.037 0.000 1.042 111 T CA 0.052 62.138 62.100 -0.022 0.000 1.147 111 T CB -0.251 68.609 68.868 -0.013 0.000 0.865 111 T HN 0.072 nan 8.240 nan 0.000 0.421 112 E N 3.038 123.215 120.200 -0.038 0.000 2.392 112 E HA 0.276 4.626 4.350 0.000 0.000 0.264 112 E C -2.656 173.892 176.600 -0.087 0.000 1.024 112 E CA -1.937 54.432 56.400 -0.052 0.000 0.903 112 E CB 0.400 30.076 29.700 -0.041 0.000 0.963 112 E HN 0.278 nan 8.360 nan 0.000 0.432 113 P HA -0.107 nan 4.420 nan 0.000 0.263 113 P C 0.275 177.454 177.300 -0.202 0.000 1.195 113 P CA 0.028 63.038 63.100 -0.150 0.000 0.762 113 P CB 0.521 32.161 31.700 -0.100 0.000 0.799 114 L N 4.548 125.585 121.223 -0.310 0.000 2.013 114 L HA -0.217 4.124 4.340 0.000 0.000 0.212 114 L C 1.735 178.380 176.870 -0.375 0.000 1.073 114 L CA 2.260 56.877 54.840 -0.372 0.000 0.753 114 L CB -0.842 40.879 42.059 -0.562 0.000 0.890 114 L HN 0.334 nan 8.230 nan 0.000 0.432 115 M N -0.663 118.728 119.600 -0.348 0.000 2.358 115 M HA -0.138 4.342 4.480 0.000 0.000 0.264 115 M C 2.103 178.292 176.300 -0.185 0.000 1.064 115 M CA 1.247 56.395 55.300 -0.253 0.000 1.093 115 M CB -1.051 31.464 32.600 -0.142 0.000 1.401 115 M HN 0.453 nan 8.290 nan 0.000 0.440 116 E N -0.119 119.997 120.200 -0.139 0.000 2.046 116 E HA -0.177 4.173 4.350 0.000 0.000 0.190 116 E C 1.961 178.482 176.600 -0.130 0.000 0.982 116 E CA 0.894 57.244 56.400 -0.082 0.000 0.800 116 E CB -0.112 29.559 29.700 -0.048 0.000 0.756 116 E HN 0.623 nan 8.360 nan 0.000 0.449 117 Q N 0.472 120.163 119.800 -0.181 0.000 2.226 117 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 117 Q C 2.291 178.033 176.000 -0.431 0.000 0.975 117 Q CA 0.940 56.630 55.803 -0.188 0.000 0.866 117 Q CB 0.004 28.664 28.738 -0.130 0.000 0.915 117 Q HN 0.126 nan 8.270 nan 0.000 0.440 118 V N 0.403 119.884 119.914 -0.721 0.000 2.515 118 V HA -0.147 3.974 4.120 0.000 0.000 0.250 118 V C 1.979 177.843 176.094 -0.382 0.000 1.058 118 V CA 1.835 63.471 62.300 -1.106 0.000 1.064 118 V CB -0.623 30.723 31.823 -0.795 0.000 0.675 118 V HN 0.485 nan 8.190 nan 0.000 0.461 119 G N 0.205 108.884 108.800 -0.201 0.000 3.088 119 G HA2 0.025 3.985 3.960 0.000 0.000 0.212 119 G HA3 0.025 3.985 3.960 0.000 0.000 0.212 119 G C 0.737 175.638 174.900 0.001 0.000 1.173 119 G CA 0.659 45.723 45.100 -0.061 0.000 0.779 119 G HN 0.576 nan 8.290 nan 0.000 0.540 120 T N -2.816 111.754 114.554 0.027 0.000 2.904 120 T HA 0.334 4.685 4.350 0.000 0.000 0.290 120 T C 0.976 175.744 174.700 0.114 0.000 1.018 120 T CA -0.330 61.814 62.100 0.073 0.000 1.075 120 T CB 2.183 71.102 68.868 0.085 0.000 0.986 120 T HN 0.208 nan 8.240 nan 0.000 0.523 121 E N 0.518 120.762 120.200 0.073 0.000 2.058 121 E HA -0.196 4.154 4.350 0.000 0.000 0.194 121 E C 2.027 178.664 176.600 0.062 0.000 0.997 121 E CA 1.413 57.847 56.400 0.056 0.000 0.801 121 E CB -0.041 29.676 29.700 0.029 0.000 0.746 121 E HN 0.897 nan 8.360 nan 0.000 0.450 122 E N 0.082 120.322 120.200 0.067 0.000 2.038 122 E HA -0.226 4.125 4.350 0.000 0.000 0.195 122 E C 1.923 178.569 176.600 0.077 0.000 1.000 122 E CA 1.071 57.499 56.400 0.046 0.000 0.803 122 E CB -0.154 29.580 29.700 0.057 0.000 0.750 122 E HN 0.171 nan 8.360 nan 0.000 0.448 123 F N 1.149 121.127 119.950 0.048 0.000 2.134 123 F HA -0.151 4.376 4.527 0.001 0.000 0.299 123 F C 2.019 177.905 175.800 0.144 0.000 1.097 123 F CA 1.426 59.515 58.000 0.149 0.000 1.264 123 F CB -0.055 39.027 39.000 0.137 0.000 1.001 123 F HN 0.017 nan 8.300 nan 0.000 0.479 124 I N -0.174 120.580 120.570 0.306 0.000 2.493 124 I HA -0.260 3.910 4.170 0.000 0.000 0.254 124 I C 2.410 178.530 176.117 0.007 0.000 1.160 124 I CA 1.092 62.493 61.300 0.167 0.000 1.445 124 I CB -0.565 37.502 38.000 0.112 0.000 1.086 124 I HN 0.123 nan 8.210 nan 0.000 0.433 125 K N 1.477 121.856 120.400 -0.035 0.000 1.985 125 K HA -0.161 4.159 4.320 0.000 0.000 0.210 125 K C 2.361 178.838 176.600 -0.206 0.000 1.047 125 K CA 1.459 57.687 56.287 -0.098 0.000 0.932 125 K CB 0.000 32.449 32.500 -0.086 0.000 0.716 125 K HN 0.192 nan 8.250 nan 0.000 0.439 126 R N -0.786 119.498 120.500 -0.359 0.000 2.081 126 R HA -0.121 4.219 4.340 0.000 0.000 0.235 126 R C 1.886 177.663 176.300 -0.871 0.000 1.131 126 R CA 1.712 57.382 56.100 -0.717 0.000 0.960 126 R CB -0.180 29.469 30.300 -1.085 0.000 0.856 126 R HN 0.250 nan 8.270 nan 0.000 0.436 127 F N -1.706 118.030 119.950 -0.358 0.000 2.724 127 F HA 0.320 4.847 4.527 0.000 0.000 0.306 127 F C 2.117 177.815 175.800 -0.170 0.000 1.100 127 F CA -0.068 57.752 58.000 -0.299 0.000 1.255 127 F CB -0.002 38.715 39.000 -0.471 0.000 1.072 127 F HN 0.003 nan 8.300 nan 0.000 0.589 128 G N -0.635 108.170 108.800 0.008 0.000 2.559 128 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 128 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 128 G C 0.437 175.312 174.900 -0.042 0.000 1.126 128 G CA 0.622 45.714 45.100 -0.013 0.000 0.778 128 G HN 0.271 nan 8.290 nan 0.000 0.543 129 D N -0.819 119.550 120.400 -0.051 0.000 2.737 129 D HA -0.187 4.454 4.640 0.000 0.000 0.233 129 D C 1.592 177.868 176.300 -0.040 0.000 1.155 129 D CA 1.757 55.729 54.000 -0.047 0.000 0.667 129 D CB -1.382 39.400 40.800 -0.030 0.000 1.060 129 D HN 0.936 nan 8.370 nan 0.000 0.427 130 G N -1.960 106.813 108.800 -0.044 0.000 2.157 130 G HA2 -0.088 3.873 3.960 0.000 0.000 0.239 130 G HA3 -0.088 3.873 3.960 0.000 0.000 0.239 130 G C 0.446 175.325 174.900 -0.035 0.000 0.982 130 G CA 0.613 45.692 45.100 -0.035 0.000 0.650 130 G HN 1.065 nan 8.290 nan 0.000 0.527 131 A N -0.065 122.728 122.820 -0.046 0.000 2.286 131 A HA 0.826 5.147 4.320 0.000 0.000 0.286 131 A C 1.512 179.058 177.584 -0.063 0.000 1.097 131 A CA 0.974 52.974 52.037 -0.061 0.000 0.821 131 A CB 0.827 19.771 19.000 -0.093 0.000 1.076 131 A HN 0.773 nan 8.150 nan 0.000 0.490 132 S N -0.050 115.604 115.700 -0.077 0.000 2.489 132 S HA 0.033 4.503 4.470 0.000 0.000 0.228 132 S C 0.784 175.323 174.600 -0.100 0.000 0.995 132 S CA 1.051 59.208 58.200 -0.072 0.000 0.934 132 S CB -0.298 62.864 63.200 -0.063 0.000 0.771 132 S HN 0.806 nan 8.310 nan 0.000 0.522 133 R N -0.660 119.744 120.500 -0.160 0.000 2.728 133 R HA 0.431 4.772 4.340 0.000 0.000 0.274 133 R C -2.254 173.927 176.300 -0.198 0.000 1.032 133 R CA -0.612 55.384 56.100 -0.174 0.000 0.866 133 R CB 0.562 30.697 30.300 -0.275 0.000 1.263 133 R HN -0.055 nan 8.270 nan 0.000 0.475 134 V N 1.325 121.175 119.914 -0.107 0.000 2.513 134 V HA 0.567 4.688 4.120 0.000 0.000 0.299 134 V C -0.316 175.708 176.094 -0.117 0.000 1.035 134 V CA -0.788 61.468 62.300 -0.073 0.000 0.889 134 V CB 1.761 33.680 31.823 0.160 0.000 0.988 134 V HN 0.523 nan 8.190 nan 0.000 0.440 135 V N 5.510 125.328 119.914 -0.159 0.000 2.604 135 V HA 0.486 4.606 4.120 0.000 0.000 0.305 135 V C -0.240 175.809 176.094 -0.074 0.000 1.043 135 V CA -0.606 61.634 62.300 -0.100 0.000 0.888 135 V CB 1.987 33.724 31.823 -0.142 0.000 0.995 135 V HN 0.639 nan 8.190 nan 0.000 0.429 136 L N 3.052 124.267 121.223 -0.012 0.000 2.312 136 L HA 0.559 4.899 4.340 0.000 0.000 0.281 136 L C 0.355 177.266 176.870 0.069 0.000 1.070 136 L CA 0.065 54.916 54.840 0.018 0.000 0.805 136 L CB 1.634 43.724 42.059 0.053 0.000 1.174 136 L HN 0.657 nan 8.230 nan 0.000 0.434 137 S N 3.613 119.343 115.700 0.050 0.000 2.473 137 S HA 0.784 5.254 4.470 0.000 0.000 0.307 137 S C -0.733 173.868 174.600 0.001 0.000 1.094 137 S CA -0.504 57.721 58.200 0.041 0.000 1.070 137 S CB 0.724 63.970 63.200 0.077 0.000 1.019 137 S HN 0.451 nan 8.310 nan 0.000 0.480 138 L N 4.405 125.606 121.223 -0.036 0.000 2.350 138 L HA 0.580 4.920 4.340 0.000 0.000 0.260 138 L C -2.494 174.364 176.870 -0.020 0.000 1.015 138 L CA -2.614 52.206 54.840 -0.034 0.000 0.821 138 L CB 2.589 44.601 42.059 -0.079 0.000 1.370 138 L HN 0.443 nan 8.230 nan 0.000 0.416 139 P HA 0.039 nan 4.420 nan 0.000 0.271 139 P C 0.025 177.355 177.300 0.051 0.000 1.216 139 P CA 0.007 63.130 63.100 0.039 0.000 0.771 139 P CB 0.445 32.161 31.700 0.026 0.000 0.864 140 F N 3.992 123.917 119.950 -0.042 0.000 2.102 140 F HA 0.068 4.596 4.527 0.000 0.000 0.298 140 F C 0.699 176.491 175.800 -0.013 0.000 1.105 140 F CA 1.843 59.829 58.000 -0.023 0.000 1.239 140 F CB 0.057 39.050 39.000 -0.012 0.000 0.991 140 F HN 0.395 nan 8.300 nan 0.000 0.474 141 A N -0.669 122.155 122.820 0.008 0.000 2.567 141 A HA 0.382 4.702 4.320 0.000 0.000 0.291 141 A C -1.077 176.512 177.584 0.009 0.000 1.048 141 A CA -0.944 51.036 52.037 -0.095 0.000 0.661 141 A CB 0.335 19.252 19.000 -0.138 0.000 1.288 141 A HN -0.025 nan 8.150 nan 0.000 0.424 142 E N 0.116 120.309 120.200 -0.010 0.000 2.392 142 E HA 0.408 4.759 4.350 0.000 0.000 0.264 142 E C 1.201 177.820 176.600 0.031 0.000 1.024 142 E CA 1.374 57.787 56.400 0.021 0.000 0.903 142 E CB 0.923 30.632 29.700 0.016 0.000 0.963 142 E HN 1.974 nan 8.360 nan 0.000 0.432 143 G N 2.187 111.011 108.800 0.041 0.000 2.179 143 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 143 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 143 G C 0.398 175.296 174.900 -0.003 0.000 0.977 143 G CA 0.684 45.784 45.100 0.000 0.000 0.641 143 G HN 0.561 nan 8.290 nan 0.000 0.533 144 S N -0.715 115.018 115.700 0.056 0.000 2.568 144 S HA 0.724 5.194 4.470 0.000 0.000 0.302 144 S C 1.124 175.770 174.600 0.076 0.000 1.082 144 S CA 0.725 58.978 58.200 0.088 0.000 1.009 144 S CB 1.770 65.115 63.200 0.242 0.000 1.069 144 S HN 1.266 nan 8.310 nan 0.000 0.500 145 S N 1.869 117.595 115.700 0.044 0.000 2.554 145 S HA 0.310 4.780 4.470 0.000 0.000 0.226 145 S C 0.463 175.086 174.600 0.038 0.000 0.980 145 S CA -0.471 57.753 58.200 0.041 0.000 0.939 145 S CB -0.059 63.155 63.200 0.023 0.000 0.832 145 S HN 0.464 nan 8.310 nan 0.000 0.486 146 S N 1.883 117.598 115.700 0.025 0.000 2.634 146 S HA 0.612 5.082 4.470 0.000 0.000 0.261 146 S C 0.175 174.811 174.600 0.060 0.000 1.271 146 S CA -0.284 57.895 58.200 -0.035 0.000 0.985 146 S CB 1.236 64.250 63.200 -0.310 0.000 0.968 146 S HN 0.714 nan 8.310 nan 0.000 0.568 147 V N -0.976 118.922 119.914 -0.027 0.000 2.914 147 V HA 0.721 4.841 4.120 0.000 0.000 0.314 147 V C -0.665 175.347 176.094 -0.136 0.000 1.084 147 V CA -0.955 61.295 62.300 -0.082 0.000 0.963 147 V CB 1.753 33.437 31.823 -0.232 0.000 1.025 147 V HN 0.916 nan 8.190 nan 0.000 0.432 148 E N 1.680 121.826 120.200 -0.090 0.000 2.183 148 E HA 0.515 4.866 4.350 0.000 0.000 0.271 148 E C -1.944 174.523 176.600 -0.222 0.000 0.919 148 E CA -0.731 55.651 56.400 -0.030 0.000 0.781 148 E CB 1.661 31.415 29.700 0.090 0.000 1.140 148 E HN 0.748 nan 8.360 nan 0.000 0.402 149 Y N 3.649 123.974 120.300 0.043 0.000 2.331 149 Y HA 0.399 4.949 4.550 0.000 0.000 0.338 149 Y C -0.024 175.727 175.900 -0.248 0.000 0.992 149 Y CA -0.835 57.257 58.100 -0.014 0.000 1.121 149 Y CB 1.197 39.740 38.460 0.139 0.000 1.184 149 Y HN 0.394 nan 8.280 nan 0.000 0.469 150 I N 4.280 124.771 120.570 -0.132 0.000 2.354 150 I HA 0.312 4.483 4.170 0.000 0.000 0.286 150 I C -0.917 175.088 176.117 -0.187 0.000 1.007 150 I CA -0.619 60.436 61.300 -0.408 0.000 1.167 150 I CB 1.028 38.858 38.000 -0.282 0.000 1.320 150 I HN 0.623 nan 8.210 nan 0.000 0.458 151 N N 4.998 123.573 118.700 -0.209 0.000 2.443 151 N HA 0.182 4.922 4.740 0.000 0.000 0.295 151 N C -0.219 175.188 175.510 -0.171 0.000 1.076 151 N CA -0.720 52.289 53.050 -0.067 0.000 0.919 151 N CB 1.011 39.543 38.487 0.075 0.000 1.176 151 N HN 0.547 nan 8.380 nan 0.000 0.487 152 N N 1.501 120.145 118.700 -0.094 0.000 2.513 152 N HA -0.035 4.705 4.740 0.000 0.000 0.268 152 N C 0.419 175.903 175.510 -0.043 0.000 1.180 152 N CA -0.016 52.979 53.050 -0.091 0.000 0.948 152 N CB 0.582 39.038 38.487 -0.052 0.000 1.083 152 N HN 0.653 nan 8.380 nan 0.000 0.455 153 W N 2.237 123.572 121.300 0.059 0.000 2.321 153 W HA -0.212 4.448 4.660 0.001 0.000 0.306 153 W C 2.200 178.727 176.519 0.014 0.000 1.217 153 W CA 0.725 58.100 57.345 0.049 0.000 1.257 153 W CB 0.093 29.577 29.460 0.040 0.000 1.145 153 W HN 0.675 nan 8.180 nan 0.000 0.509 154 E N -0.205 120.148 120.200 0.255 0.000 2.046 154 E HA -0.183 4.168 4.350 0.000 0.000 0.190 154 E C 2.129 178.799 176.600 0.116 0.000 0.982 154 E CA 1.294 57.784 56.400 0.150 0.000 0.800 154 E CB -0.423 29.338 29.700 0.101 0.000 0.756 154 E HN 0.116 nan 8.360 nan 0.000 0.449 155 Q N -0.261 119.601 119.800 0.102 0.000 2.224 155 Q HA -0.020 4.321 4.340 0.000 0.000 0.203 155 Q C 2.027 178.152 176.000 0.209 0.000 0.970 155 Q CA 1.233 57.104 55.803 0.114 0.000 0.865 155 Q CB -0.389 28.384 28.738 0.059 0.000 0.922 155 Q HN 0.337 nan 8.270 nan 0.000 0.445 156 A N 1.340 124.255 122.820 0.158 0.000 2.125 156 A HA -0.168 4.152 4.320 0.000 0.000 0.219 156 A C 1.946 179.516 177.584 -0.024 0.000 1.156 156 A CA 1.072 53.143 52.037 0.057 0.000 0.671 156 A CB -0.293 18.664 19.000 -0.071 0.000 0.794 156 A HN 0.262 nan 8.150 nan 0.000 0.459 157 K N -0.201 120.222 120.400 0.039 0.000 2.281 157 K HA -0.063 4.257 4.320 0.000 0.000 0.203 157 K C 1.934 178.531 176.600 -0.004 0.000 1.046 157 K CA 0.928 57.217 56.287 0.004 0.000 0.938 157 K CB -0.246 32.273 32.500 0.031 0.000 0.737 157 K HN 0.472 nan 8.250 nan 0.000 0.458 158 A N 1.151 124.002 122.820 0.052 0.000 2.119 158 A HA 0.032 4.352 4.320 0.000 0.000 0.216 158 A C 0.852 178.442 177.584 0.009 0.000 1.152 158 A CA 0.210 52.293 52.037 0.078 0.000 0.708 158 A CB -0.283 18.828 19.000 0.185 0.000 0.805 158 A HN 0.124 nan 8.150 nan 0.000 0.460 159 L N 1.698 122.838 121.223 -0.139 0.000 2.485 159 L HA 0.109 4.450 4.340 0.000 0.000 0.275 159 L C 0.668 177.432 176.870 -0.176 0.000 1.207 159 L CA -0.189 54.478 54.840 -0.288 0.000 0.855 159 L CB 0.644 42.443 42.059 -0.434 0.000 1.114 159 L HN 0.393 nan 8.230 nan 0.000 0.485 160 S N 2.144 117.752 115.700 -0.153 0.000 2.525 160 S HA 0.724 5.194 4.470 0.000 0.000 0.290 160 S C -0.540 173.990 174.600 -0.117 0.000 1.152 160 S CA -0.897 57.241 58.200 -0.103 0.000 1.072 160 S CB 1.899 65.059 63.200 -0.066 0.000 1.027 160 S HN 0.270 nan 8.310 nan 0.000 0.500 161 V N 3.202 123.064 119.914 -0.086 0.000 2.540 161 V HA 0.630 4.750 4.120 0.000 0.000 0.302 161 V C -0.267 175.803 176.094 -0.040 0.000 1.035 161 V CA -0.670 61.590 62.300 -0.067 0.000 0.873 161 V CB 1.208 32.996 31.823 -0.059 0.000 0.992 161 V HN 1.062 nan 8.190 nan 0.000 0.428 162 E N 3.943 124.125 120.200 -0.029 0.000 2.367 162 E HA 0.564 4.915 4.350 0.000 0.000 0.273 162 E C -1.317 175.282 176.600 -0.002 0.000 0.903 162 E CA -1.225 55.165 56.400 -0.016 0.000 0.764 162 E CB 2.845 32.533 29.700 -0.019 0.000 1.252 162 E HN 0.411 nan 8.360 nan 0.000 0.446 163 L N 2.400 123.617 121.223 -0.010 0.000 2.477 163 L HA 0.039 4.379 4.340 0.000 0.000 0.272 163 L C 1.008 177.862 176.870 -0.027 0.000 1.157 163 L CA 0.625 55.449 54.840 -0.026 0.000 0.889 163 L CB 0.177 42.210 42.059 -0.043 0.000 1.158 163 L HN 0.615 nan 8.230 nan 0.000 0.473 164 E N 4.466 124.643 120.200 -0.039 0.000 2.038 164 E HA 0.226 4.576 4.350 0.000 0.000 0.190 164 E C -0.040 176.462 176.600 -0.165 0.000 0.967 164 E CA 0.749 57.126 56.400 -0.039 0.000 0.816 164 E CB 0.378 30.077 29.700 -0.001 0.000 0.784 164 E HN 0.649 nan 8.360 nan 0.000 0.456 165 I N 0.600 120.968 120.570 -0.336 0.000 2.775 165 I HA 0.228 4.398 4.170 0.000 0.000 0.295 165 I C -1.641 174.102 176.117 -0.622 0.000 1.287 165 I CA -0.603 60.385 61.300 -0.519 0.000 1.029 165 I CB 2.097 39.563 38.000 -0.891 0.000 1.282 165 I HN -0.186 nan 8.210 nan 0.000 0.426 166 N N 6.317 124.752 118.700 -0.441 0.000 2.511 166 N HA 0.267 5.007 4.740 0.000 0.000 0.249 166 N C 0.049 175.393 175.510 -0.278 0.000 0.971 166 N CA -0.311 52.539 53.050 -0.333 0.000 0.938 166 N CB 0.722 39.121 38.487 -0.147 0.000 1.131 166 N HN 0.510 nan 8.380 nan 0.000 0.505 167 F N 1.633 121.528 119.950 -0.091 0.000 2.293 167 F HA 0.031 4.558 4.527 0.000 0.000 0.300 167 F C 2.037 177.815 175.800 -0.037 0.000 1.086 167 F CA 0.705 58.657 58.000 -0.081 0.000 1.375 167 F CB 0.009 38.959 39.000 -0.082 0.000 1.045 167 F HN 0.512 nan 8.300 nan 0.000 0.516 168 E N -0.524 119.764 120.200 0.147 0.000 2.208 168 E HA -0.125 4.225 4.350 0.000 0.000 0.193 168 E C 1.967 178.601 176.600 0.057 0.000 0.988 168 E CA 1.336 57.792 56.400 0.093 0.000 0.828 168 E CB -0.264 29.476 29.700 0.066 0.000 0.763 168 E HN 0.277 nan 8.360 nan 0.000 0.478 169 T N 0.561 115.134 114.554 0.031 0.000 2.962 169 T HA -0.070 4.280 4.350 0.000 0.000 0.270 169 T C 1.624 176.343 174.700 0.032 0.000 1.088 169 T CA 0.616 62.726 62.100 0.016 0.000 1.127 169 T CB -0.013 68.849 68.868 -0.011 0.000 0.883 169 T HN -0.068 nan 8.240 nan 0.000 0.493 170 R N 0.774 121.307 120.500 0.055 0.000 2.189 170 R HA 0.098 4.439 4.340 0.000 0.000 0.223 170 R C 1.778 178.116 176.300 0.064 0.000 1.092 170 R CA 0.665 56.807 56.100 0.071 0.000 0.989 170 R CB -0.878 29.491 30.300 0.115 0.000 0.876 170 R HN 0.450 nan 8.270 nan 0.000 0.457 171 G N 0.580 109.416 108.800 0.059 0.000 2.225 171 G HA2 -0.311 3.650 3.960 0.000 0.000 0.267 171 G HA3 -0.311 3.650 3.960 0.000 0.000 0.267 171 G C -0.288 174.645 174.900 0.055 0.000 1.024 171 G CA 0.529 45.660 45.100 0.050 0.000 0.784 171 G HN 0.230 nan 8.290 nan 0.000 0.507 172 K N -0.556 119.882 120.400 0.063 0.000 2.106 172 K HA 0.567 4.887 4.320 0.000 0.000 0.246 172 K C 0.839 177.471 176.600 0.053 0.000 0.987 172 K CA -0.924 55.402 56.287 0.064 0.000 0.904 172 K CB 1.139 33.685 32.500 0.076 0.000 1.071 172 K HN 0.192 nan 8.250 nan 0.000 0.453 173 R N -0.190 120.342 120.500 0.053 0.000 2.637 173 R HA 0.211 4.551 4.340 0.000 0.000 0.269 173 R C 1.122 177.433 176.300 0.018 0.000 1.089 173 R CA 1.072 57.197 56.100 0.042 0.000 1.177 173 R CB -0.056 30.274 30.300 0.050 0.000 1.091 173 R HN 0.914 nan 8.270 nan 0.000 0.540 174 G N 1.054 109.858 108.800 0.006 0.000 2.684 174 G HA2 -0.389 3.571 3.960 0.000 0.000 0.332 174 G HA3 -0.389 3.571 3.960 0.000 0.000 0.332 174 G C -0.013 174.872 174.900 -0.024 0.000 1.306 174 G CA 0.776 45.864 45.100 -0.020 0.000 1.002 174 G HN 0.639 nan 8.290 nan 0.000 0.545 175 Q N 0.398 120.176 119.800 -0.035 0.000 2.165 175 Q HA 0.256 4.597 4.340 0.000 0.000 0.245 175 Q C 0.978 176.960 176.000 -0.030 0.000 0.841 175 Q CA 0.039 55.805 55.803 -0.062 0.000 1.078 175 Q CB 0.684 29.398 28.738 -0.040 0.000 1.169 175 Q HN 0.548 nan 8.270 nan 0.000 0.475 176 D N 1.965 122.357 120.400 -0.013 0.000 2.106 176 D HA -0.208 4.433 4.640 0.000 0.000 0.191 176 D C 1.893 178.224 176.300 0.052 0.000 0.997 176 D CA 1.793 55.814 54.000 0.035 0.000 0.834 176 D CB 0.007 40.853 40.800 0.077 0.000 0.956 176 D HN 0.376 nan 8.370 nan 0.000 0.448 177 A N 0.487 123.315 122.820 0.014 0.000 1.908 177 A HA -0.210 4.110 4.320 0.000 0.000 0.218 177 A C 2.179 179.667 177.584 -0.160 0.000 1.181 177 A CA 1.836 53.894 52.037 0.035 0.000 0.627 177 A CB -0.665 18.411 19.000 0.126 0.000 0.818 177 A HN 0.265 nan 8.150 nan 0.000 0.445 178 M N -1.852 117.394 119.600 -0.591 0.000 2.059 178 M HA -0.173 4.307 4.480 0.000 0.000 0.259 178 M C 2.062 178.075 176.300 -0.478 0.000 1.072 178 M CA 1.951 56.610 55.300 -1.069 0.000 1.117 178 M CB -0.291 31.626 32.600 -1.138 0.000 1.320 178 M HN 0.472 nan 8.290 nan 0.000 0.408 179 Y N 1.014 121.211 120.300 -0.171 0.000 2.274 179 Y HA -0.248 4.302 4.550 0.000 0.000 0.290 179 Y C 2.430 178.359 175.900 0.049 0.000 1.145 179 Y CA 1.900 59.967 58.100 -0.056 0.000 1.203 179 Y CB -0.816 37.587 38.460 -0.094 0.000 0.984 179 Y HN 0.522 nan 8.280 nan 0.000 0.533 180 E N -1.346 118.980 120.200 0.210 0.000 2.152 180 E HA -0.261 4.090 4.350 0.000 0.000 0.192 180 E C 1.860 178.595 176.600 0.224 0.000 0.983 180 E CA 1.227 57.759 56.400 0.220 0.000 0.818 180 E CB -0.920 28.908 29.700 0.213 0.000 0.758 180 E HN 0.531 nan 8.360 nan 0.000 0.467 181 Y N 1.430 121.798 120.300 0.112 0.000 2.163 181 Y HA -0.047 4.503 4.550 0.000 0.000 0.288 181 Y C 2.204 178.210 175.900 0.178 0.000 1.136 181 Y CA 1.732 59.954 58.100 0.203 0.000 1.147 181 Y CB -0.115 38.554 38.460 0.348 0.000 0.987 181 Y HN -0.050 nan 8.280 nan 0.000 0.509 182 M N -0.418 119.234 119.600 0.087 0.000 2.213 182 M HA -0.166 4.315 4.480 0.000 0.000 0.263 182 M C 2.321 178.450 176.300 -0.285 0.000 1.062 182 M CA 1.540 56.769 55.300 -0.118 0.000 1.105 182 M CB -0.392 32.217 32.600 0.015 0.000 1.385 182 M HN 0.408 nan 8.290 nan 0.000 0.417 183 A N -0.280 122.486 122.820 -0.091 0.000 2.125 183 A HA -0.181 4.139 4.320 0.000 0.000 0.219 183 A C 1.925 179.401 177.584 -0.179 0.000 1.156 183 A CA 1.270 53.260 52.037 -0.078 0.000 0.671 183 A CB -0.572 18.459 19.000 0.052 0.000 0.794 183 A HN 0.555 nan 8.150 nan 0.000 0.459 184 Q N -0.722 118.924 119.800 -0.255 0.000 2.224 184 Q HA -0.082 4.259 4.340 0.000 0.000 0.203 184 Q C 2.337 178.098 176.000 -0.398 0.000 0.970 184 Q CA 1.004 56.660 55.803 -0.244 0.000 0.865 184 Q CB -0.388 28.258 28.738 -0.152 0.000 0.922 184 Q HN 0.716 nan 8.270 nan 0.000 0.445 185 A N 0.629 122.949 122.820 -0.833 0.000 1.997 185 A HA -0.236 4.084 4.320 0.000 0.000 0.221 185 A C 2.083 179.483 177.584 -0.307 0.000 1.172 185 A CA 1.691 53.270 52.037 -0.764 0.000 0.645 185 A CB -0.805 17.678 19.000 -0.862 0.000 0.813 185 A HN 0.686 nan 8.150 nan 0.000 0.454 186 c N -4.455 114.007 118.600 -0.230 0.000 2.881 186 c HA 0.723 5.293 4.570 0.000 0.000 0.290 186 c C 0.927 174.962 174.090 -0.093 0.000 1.362 186 c CA -0.499 55.751 56.329 -0.131 0.000 1.757 186 c CB -1.411 41.034 42.510 -0.108 0.000 2.265 186 c HN 2.102 nan 8.230 nan 0.000 0.600 201 c N 4.779 123.339 118.600 -0.067 0.000 0.205 201 c HA -0.065 4.505 4.570 0.000 0.000 0.025 201 c C -0.896 173.149 174.090 -0.074 0.000 0.173 201 c CA -0.393 55.899 56.329 -0.063 0.000 0.538 201 c CB -1.922 40.551 42.510 -0.061 0.000 3.207 201 c HN 0.870 nan 8.230 nan 0.000 1.116 202 I N 6.148 126.673 120.570 -0.075 0.000 2.291 202 I HA 0.295 4.465 4.170 0.000 0.000 0.292 202 I C 0.465 176.560 176.117 -0.035 0.000 1.064 202 I CA 0.504 61.737 61.300 -0.111 0.000 1.269 202 I CB 0.482 38.357 38.000 -0.208 0.000 1.418 202 I HN 0.617 nan 8.210 nan 0.000 0.485 203 N N 6.533 125.207 118.700 -0.044 0.000 2.757 203 N HA 0.283 5.024 4.740 0.000 0.000 0.296 203 N C -0.942 174.544 175.510 -0.040 0.000 1.874 203 N CA -0.637 52.409 53.050 -0.007 0.000 0.885 203 N CB 0.701 39.179 38.487 -0.016 0.000 1.242 203 N HN 0.280 nan 8.380 nan 0.000 0.488 204 L N 0.830 122.010 121.223 -0.071 0.000 2.417 204 L HA 0.193 4.533 4.340 0.000 0.000 0.268 204 L C 0.583 177.323 176.870 -0.217 0.000 1.158 204 L CA 0.207 54.901 54.840 -0.244 0.000 0.819 204 L CB 0.476 42.228 42.059 -0.512 0.000 1.112 204 L HN 0.388 nan 8.230 nan 0.000 0.458 205 D N 1.405 121.657 120.400 -0.247 0.000 2.396 205 D HA 0.025 4.666 4.640 0.000 0.000 0.225 205 D C 0.393 176.578 176.300 -0.191 0.000 1.121 205 D CA -0.284 53.649 54.000 -0.112 0.000 0.853 205 D CB 0.444 41.198 40.800 -0.075 0.000 1.043 205 D HN 0.415 nan 8.370 nan 0.000 0.500 206 W N 2.395 123.698 121.300 0.004 0.000 2.519 206 W HA -0.050 4.610 4.660 0.001 0.000 0.266 206 W C 1.880 178.388 176.519 -0.019 0.000 1.253 206 W CA -0.114 57.221 57.345 -0.016 0.000 1.274 206 W CB 0.292 29.746 29.460 -0.009 0.000 1.114 206 W HN 0.405 nan 8.180 nan 0.000 0.596 207 D N -0.102 120.393 120.400 0.159 0.000 2.117 207 D HA -0.161 4.479 4.640 0.000 0.000 0.197 207 D C 2.241 178.567 176.300 0.043 0.000 0.987 207 D CA 1.497 55.555 54.000 0.097 0.000 0.829 207 D CB -0.476 40.366 40.800 0.069 0.000 0.961 207 D HN 0.000 nan 8.370 nan 0.000 0.460 208 V N 1.297 121.209 119.914 -0.005 0.000 2.307 208 V HA -0.196 3.925 4.120 0.000 0.000 0.245 208 V C 2.561 178.611 176.094 -0.073 0.000 1.045 208 V CA 0.989 63.261 62.300 -0.045 0.000 1.024 208 V CB -0.290 31.488 31.823 -0.076 0.000 0.651 208 V HN 0.181 nan 8.190 nan 0.000 0.449 209 I N -0.384 120.107 120.570 -0.132 0.000 2.208 209 I HA -0.286 3.884 4.170 0.000 0.000 0.245 209 I C 2.755 178.852 176.117 -0.033 0.000 1.097 209 I CA 1.664 62.865 61.300 -0.166 0.000 1.363 209 I CB -0.439 37.326 38.000 -0.392 0.000 1.051 209 I HN 0.227 nan 8.210 nan 0.000 0.413 210 R N 0.710 121.243 120.500 0.055 0.000 2.073 210 R HA -0.167 4.173 4.340 0.000 0.000 0.234 210 R C 1.999 178.317 176.300 0.029 0.000 1.134 210 R CA 1.811 57.953 56.100 0.069 0.000 0.952 210 R CB -0.338 30.020 30.300 0.096 0.000 0.850 210 R HN 0.367 nan 8.270 nan 0.000 0.433 211 D N 0.547 120.958 120.400 0.017 0.000 2.084 211 D HA -0.141 4.499 4.640 0.000 0.000 0.194 211 D C 1.708 178.002 176.300 -0.011 0.000 0.990 211 D CA 1.268 55.271 54.000 0.005 0.000 0.826 211 D CB -0.175 40.627 40.800 0.004 0.000 0.971 211 D HN 0.206 nan 8.370 nan 0.000 0.453 212 K N 0.267 120.648 120.400 -0.030 0.000 2.103 212 K HA -0.091 4.229 4.320 0.000 0.000 0.207 212 K C 2.145 178.719 176.600 -0.043 0.000 1.048 212 K CA 1.203 57.464 56.287 -0.043 0.000 0.930 212 K CB -0.365 32.095 32.500 -0.067 0.000 0.716 212 K HN 0.113 nan 8.250 nan 0.000 0.444 213 T N 1.425 115.956 114.554 -0.038 0.000 2.746 213 T HA -0.147 4.203 4.350 0.000 0.000 0.267 213 T C 1.842 176.537 174.700 -0.009 0.000 1.039 213 T CA 1.442 63.526 62.100 -0.028 0.000 1.142 213 T CB -0.079 68.779 68.868 -0.017 0.000 0.866 213 T HN 0.083 nan 8.240 nan 0.000 0.444 214 K N 1.119 121.521 120.400 0.002 0.000 1.985 214 K HA -0.045 4.275 4.320 0.000 0.000 0.210 214 K C 2.497 179.096 176.600 -0.002 0.000 1.047 214 K CA 1.657 57.951 56.287 0.012 0.000 0.932 214 K CB -1.151 31.359 32.500 0.018 0.000 0.716 214 K HN 0.227 nan 8.250 nan 0.000 0.439 215 T N 1.168 115.716 114.554 -0.009 0.000 2.680 215 T HA -0.207 4.143 4.350 0.000 0.000 0.268 215 T C 1.736 176.417 174.700 -0.032 0.000 1.033 215 T CA 2.068 64.159 62.100 -0.015 0.000 1.152 215 T CB -0.201 68.656 68.868 -0.018 0.000 0.859 215 T HN 0.303 nan 8.240 nan 0.000 0.452 216 K N 0.178 120.547 120.400 -0.053 0.000 2.062 216 K HA 0.130 4.450 4.320 0.000 0.000 0.205 216 K C 2.305 178.842 176.600 -0.106 0.000 1.051 216 K CA 0.932 57.158 56.287 -0.103 0.000 0.941 216 K CB -0.247 32.187 32.500 -0.109 0.000 0.719 216 K HN 0.290 nan 8.250 nan 0.000 0.440 217 I N 1.499 122.041 120.570 -0.047 0.000 2.163 217 I HA -0.301 3.869 4.170 0.000 0.000 0.243 217 I C 2.083 178.192 176.117 -0.013 0.000 1.085 217 I CA 1.483 62.773 61.300 -0.017 0.000 1.347 217 I CB -0.186 37.829 38.000 0.024 0.000 1.044 217 I HN 0.222 nan 8.210 nan 0.000 0.408 218 E N 0.029 120.226 120.200 -0.006 0.000 2.038 218 E HA -0.250 4.100 4.350 0.000 0.000 0.195 218 E C 2.282 178.889 176.600 0.012 0.000 1.000 218 E CA 1.733 58.138 56.400 0.009 0.000 0.803 218 E CB -0.204 29.503 29.700 0.012 0.000 0.750 218 E HN 0.266 nan 8.360 nan 0.000 0.448 219 S N 0.056 115.748 115.700 -0.012 0.000 2.383 219 S HA -0.126 4.344 4.470 0.000 0.000 0.229 219 S C 1.779 176.379 174.600 0.001 0.000 1.030 219 S CA 0.727 58.934 58.200 0.012 0.000 1.002 219 S CB -0.049 63.148 63.200 -0.006 0.000 0.829 219 S HN 0.067 nan 8.310 nan 0.000 0.467 220 L N 1.693 122.822 121.223 -0.157 0.000 2.141 220 L HA 0.071 4.411 4.340 0.000 0.000 0.209 220 L C 2.253 179.167 176.870 0.073 0.000 1.094 220 L CA 1.598 56.337 54.840 -0.168 0.000 0.763 220 L CB -1.016 40.907 42.059 -0.226 0.000 0.908 220 L HN 0.293 nan 8.230 nan 0.000 0.437 221 K N -0.400 120.043 120.400 0.072 0.000 2.097 221 K HA -0.146 4.174 4.320 0.000 0.000 0.206 221 K C 1.785 178.460 176.600 0.126 0.000 1.049 221 K CA 0.961 57.313 56.287 0.108 0.000 0.933 221 K CB 0.028 32.574 32.500 0.076 0.000 0.717 221 K HN 0.248 nan 8.250 nan 0.000 0.442 222 E N 0.306 120.581 120.200 0.125 0.000 2.274 222 E HA -0.093 4.258 4.350 0.000 0.000 0.194 222 E C 0.244 176.941 176.600 0.160 0.000 0.996 222 E CA 0.578 57.051 56.400 0.121 0.000 0.840 222 E CB -0.568 29.197 29.700 0.108 0.000 0.772 222 E HN 0.318 nan 8.360 nan 0.000 0.491 223 H N 0.532 119.667 119.070 0.109 0.000 3.107 223 H HA 0.097 4.653 4.556 0.000 0.000 0.301 223 H C 1.559 176.928 175.328 0.067 0.000 0.981 223 H CA 0.589 56.703 56.048 0.109 0.000 1.443 223 H CB 0.749 30.642 29.762 0.219 0.000 1.479 223 H HN 0.081 nan 8.280 nan 0.000 0.564 224 G N 5.249 113.900 108.800 -0.248 0.000 2.491 224 G HA2 -0.235 3.726 3.960 0.000 0.000 0.218 224 G HA3 -0.235 3.726 3.960 0.000 0.000 0.218 224 G C -0.744 174.089 174.900 -0.110 0.000 1.180 224 G CA 0.522 45.524 45.100 -0.163 0.000 0.774 224 G HN 0.542 nan 8.290 nan 0.000 0.562 225 P HA 0.060 nan 4.420 nan 0.000 0.221 225 P C 1.740 179.092 177.300 0.087 0.000 1.150 225 P CA 0.496 63.580 63.100 -0.026 0.000 0.800 225 P CB 0.069 31.750 31.700 -0.031 0.000 0.787 226 I N -0.369 120.306 120.570 0.175 0.000 2.141 226 I HA -0.194 3.977 4.170 0.000 0.000 0.236 226 I C 2.147 178.406 176.117 0.238 0.000 1.071 226 I CA 1.373 62.783 61.300 0.184 0.000 1.345 226 I CB -0.401 37.731 38.000 0.219 0.000 1.066 226 I HN -0.191 nan 8.210 nan 0.000 0.406 227 K N 0.426 120.936 120.400 0.183 0.000 2.228 227 K HA -0.249 4.072 4.320 0.000 0.000 0.205 227 K C 1.689 178.367 176.600 0.129 0.000 1.045 227 K CA 1.764 58.138 56.287 0.146 0.000 0.931 227 K CB -0.368 32.186 32.500 0.090 0.000 0.727 227 K HN 0.430 nan 8.250 nan 0.000 0.458 228 N N 0.021 118.793 118.700 0.120 0.000 2.258 228 N HA -0.104 4.636 4.740 0.000 0.000 0.183 228 N C 1.652 177.263 175.510 0.168 0.000 1.029 228 N CA 0.359 53.473 53.050 0.106 0.000 0.857 228 N CB 0.117 38.644 38.487 0.066 0.000 1.008 228 N HN -0.096 nan 8.380 nan 0.000 0.433 229 K N 1.361 121.895 120.400 0.224 0.000 2.160 229 K HA -0.056 4.264 4.320 0.000 0.000 0.206 229 K C 1.671 178.577 176.600 0.510 0.000 1.047 229 K CA 1.388 57.880 56.287 0.341 0.000 0.930 229 K CB -0.145 32.541 32.500 0.310 0.000 0.720 229 K HN 0.220 nan 8.250 nan 0.000 0.450 230 M N -0.722 119.137 119.600 0.431 0.000 2.229 230 M HA -0.097 4.383 4.480 0.000 0.000 0.264 230 M C 1.963 178.319 176.300 0.094 0.000 1.063 230 M CA 1.268 56.746 55.300 0.297 0.000 1.114 230 M CB -0.053 32.682 32.600 0.225 0.000 1.387 230 M HN -0.021 nan 8.290 nan 0.000 0.420 231 S N 0.017 115.778 115.700 0.102 0.000 2.453 231 S HA -0.098 4.373 4.470 0.000 0.000 0.231 231 S C 1.606 176.211 174.600 0.008 0.000 1.005 231 S CA 1.040 59.262 58.200 0.038 0.000 0.949 231 S CB -0.108 63.121 63.200 0.048 0.000 0.774 231 S HN 0.381 nan 8.310 nan 0.000 0.510 232 E N 1.334 121.567 120.200 0.055 0.000 2.285 232 E HA 0.106 4.456 4.350 0.000 0.000 0.194 232 E C 0.804 177.306 176.600 -0.164 0.000 0.997 232 E CA -0.029 56.393 56.400 0.036 0.000 0.845 232 E CB 0.029 29.841 29.700 0.185 0.000 0.782 232 E HN 0.240 nan 8.360 nan 0.000 0.491 233 S N 0.987 116.409 115.700 -0.463 0.000 2.544 233 S HA -0.002 4.468 4.470 0.000 0.000 0.290 233 S C -1.692 172.622 174.600 -0.476 0.000 1.276 233 S CA -1.184 56.407 58.200 -1.015 0.000 1.075 233 S CB 0.619 63.230 63.200 -0.980 0.000 0.849 233 S HN -0.100 nan 8.310 nan 0.000 0.494 234 P HA -0.099 nan 4.420 nan 0.000 0.221 234 P C 0.438 177.644 177.300 -0.157 0.000 1.145 234 P CA 0.844 63.828 63.100 -0.193 0.000 0.795 234 P CB -0.389 31.231 31.700 -0.135 0.000 0.775 235 N N -1.467 117.119 118.700 -0.190 0.000 2.696 235 N HA -0.233 4.507 4.740 0.000 0.000 0.249 235 N C -0.181 175.279 175.510 -0.082 0.000 1.090 235 N CA 0.459 53.432 53.050 -0.129 0.000 0.716 235 N CB -0.397 38.024 38.487 -0.109 0.000 1.020 235 N HN 0.112 nan 8.380 nan 0.000 0.548 236 K N -0.442 119.912 120.400 -0.077 0.000 2.660 236 K HA 0.095 4.416 4.320 0.000 0.000 0.285 236 K C -1.085 175.487 176.600 -0.047 0.000 0.997 236 K CA -0.291 55.965 56.287 -0.052 0.000 0.861 236 K CB 0.856 33.329 32.500 -0.044 0.000 1.469 236 K HN -0.002 nan 8.250 nan 0.000 0.395 237 T N 1.154 115.687 114.554 -0.034 0.000 2.819 237 T HA 0.110 4.460 4.350 0.000 0.000 0.282 237 T C 0.089 174.777 174.700 -0.021 0.000 1.013 237 T CA 0.041 62.126 62.100 -0.026 0.000 1.159 237 T CB 0.101 68.955 68.868 -0.023 0.000 1.007 237 T HN 0.351 nan 8.240 nan 0.000 0.514 238 V N 3.134 123.039 119.914 -0.014 0.000 3.049 238 V HA 0.620 4.740 4.120 0.000 0.000 0.309 238 V C 0.016 176.112 176.094 0.003 0.000 1.148 238 V CA -0.889 61.408 62.300 -0.005 0.000 0.990 238 V CB 2.568 34.389 31.823 -0.003 0.000 1.039 238 V HN 1.122 nan 8.190 nan 0.000 0.430 239 S N 2.724 118.428 115.700 0.007 0.000 2.568 239 S HA 0.097 4.567 4.470 0.000 0.000 0.282 239 S C 1.083 175.693 174.600 0.017 0.000 1.338 239 S CA 0.745 58.950 58.200 0.008 0.000 1.045 239 S CB 1.069 64.275 63.200 0.009 0.000 0.873 239 S HN 1.201 nan 8.310 nan 0.000 0.516 240 E N 1.086 121.294 120.200 0.013 0.000 2.171 240 E HA -0.271 4.079 4.350 0.000 0.000 0.197 240 E C 1.648 178.265 176.600 0.029 0.000 0.997 240 E CA 1.873 58.284 56.400 0.018 0.000 0.810 240 E CB -0.326 29.380 29.700 0.009 0.000 0.738 240 E HN 0.753 nan 8.360 nan 0.000 0.467 241 E N 0.301 120.517 120.200 0.025 0.000 2.038 241 E HA -0.240 4.110 4.350 0.000 0.000 0.195 241 E C 1.808 178.434 176.600 0.043 0.000 1.000 241 E CA 1.747 58.165 56.400 0.030 0.000 0.803 241 E CB -0.120 29.594 29.700 0.024 0.000 0.750 241 E HN 0.177 nan 8.360 nan 0.000 0.448 242 K N 0.380 120.807 120.400 0.045 0.000 2.228 242 K HA 0.081 4.401 4.320 0.000 0.000 0.202 242 K C 1.640 178.298 176.600 0.097 0.000 1.051 242 K CA 1.092 57.418 56.287 0.065 0.000 0.960 242 K CB -0.315 32.217 32.500 0.052 0.000 0.743 242 K HN 0.090 nan 8.250 nan 0.000 0.458 243 A N 1.748 124.616 122.820 0.080 0.000 1.969 243 A HA -0.140 4.180 4.320 0.000 0.000 0.218 243 A C 2.025 179.672 177.584 0.105 0.000 1.169 243 A CA 1.657 53.757 52.037 0.105 0.000 0.635 243 A CB -0.569 18.467 19.000 0.060 0.000 0.810 243 A HN 0.419 nan 8.150 nan 0.000 0.445 244 K N -0.573 119.870 120.400 0.073 0.000 2.025 244 K HA -0.185 4.135 4.320 0.000 0.000 0.207 244 K C 1.974 178.613 176.600 0.065 0.000 1.049 244 K CA 1.611 57.934 56.287 0.061 0.000 0.933 244 K CB -0.461 32.067 32.500 0.048 0.000 0.714 244 K HN 0.426 nan 8.250 nan 0.000 0.438 245 Q N -0.037 119.808 119.800 0.075 0.000 2.030 245 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 245 Q C 2.163 178.217 176.000 0.090 0.000 0.986 245 Q CA 1.935 57.785 55.803 0.078 0.000 0.843 245 Q CB -0.468 28.321 28.738 0.085 0.000 0.904 245 Q HN 0.493 nan 8.270 nan 0.000 0.420 246 Y N 1.083 121.421 120.300 0.063 0.000 2.128 246 Y HA -0.229 4.322 4.550 0.000 0.000 0.284 246 Y C 2.070 178.052 175.900 0.137 0.000 1.154 246 Y CA 1.487 59.636 58.100 0.081 0.000 1.149 246 Y CB -0.557 37.928 38.460 0.043 0.000 0.976 246 Y HN 0.065 nan 8.280 nan 0.000 0.505 247 L N -0.011 121.123 121.223 -0.148 0.000 2.083 247 L HA -0.219 4.122 4.340 0.000 0.000 0.209 247 L C 2.433 179.319 176.870 0.028 0.000 1.083 247 L CA 1.789 56.578 54.840 -0.085 0.000 0.752 247 L CB -0.511 41.570 42.059 0.037 0.000 0.899 247 L HN 0.288 nan 8.230 nan 0.000 0.433 248 E N -0.233 119.981 120.200 0.023 0.000 2.106 248 E HA -0.203 4.148 4.350 0.000 0.000 0.192 248 E C 2.033 178.668 176.600 0.058 0.000 0.984 248 E CA 0.994 57.423 56.400 0.050 0.000 0.806 248 E CB 0.050 29.771 29.700 0.035 0.000 0.750 248 E HN 0.565 nan 8.360 nan 0.000 0.458 249 E N 0.270 120.468 120.200 -0.002 0.000 2.046 249 E HA -0.152 4.198 4.350 0.000 0.000 0.190 249 E C 1.851 178.418 176.600 -0.055 0.000 0.982 249 E CA 0.654 57.045 56.400 -0.016 0.000 0.800 249 E CB -0.178 29.517 29.700 -0.009 0.000 0.756 249 E HN 0.146 nan 8.360 nan 0.000 0.449 250 F N 1.834 121.605 119.950 -0.299 0.000 2.126 250 F HA -0.275 4.252 4.527 0.001 0.000 0.299 250 F C 2.446 178.184 175.800 -0.102 0.000 1.096 250 F CA 1.912 59.753 58.000 -0.266 0.000 1.255 250 F CB -0.244 38.456 39.000 -0.500 0.000 0.997 250 F HN 0.137 nan 8.300 nan 0.000 0.479 251 H N 0.523 119.520 119.070 -0.122 0.000 2.321 251 H HA -0.218 4.339 4.556 0.000 0.000 0.300 251 H C 2.223 177.422 175.328 -0.215 0.000 1.087 251 H CA 1.966 57.914 56.048 -0.166 0.000 1.319 251 H CB -0.561 29.162 29.762 -0.065 0.000 1.379 251 H HN 0.506 nan 8.280 nan 0.000 0.501 252 Q N 0.349 120.119 119.800 -0.050 0.000 2.234 252 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 252 Q C 1.388 177.287 176.000 -0.168 0.000 0.980 252 Q CA 1.991 57.752 55.803 -0.069 0.000 0.869 252 Q CB 0.099 28.848 28.738 0.019 0.000 0.912 252 Q HN 0.471 nan 8.270 nan 0.000 0.436 253 T N -0.037 114.381 114.554 -0.226 0.000 3.031 253 T HA 0.213 4.563 4.350 0.000 0.000 0.254 253 T C 1.828 176.359 174.700 -0.282 0.000 1.060 253 T CA 0.683 62.654 62.100 -0.214 0.000 1.135 253 T CB -0.047 68.705 68.868 -0.193 0.000 0.896 253 T HN 0.406 nan 8.240 nan 0.000 0.472 254 A N 1.455 123.995 122.820 -0.467 0.000 1.968 254 A HA 0.137 4.458 4.320 0.000 0.000 0.217 254 A C 2.071 179.448 177.584 -0.346 0.000 1.169 254 A CA 0.786 52.558 52.037 -0.441 0.000 0.638 254 A CB -0.664 17.986 19.000 -0.583 0.000 0.812 254 A HN 0.363 nan 8.150 nan 0.000 0.446 255 L N 0.215 121.184 121.223 -0.422 0.000 2.549 255 L HA -0.006 4.334 4.340 0.000 0.000 0.229 255 L C 1.600 178.343 176.870 -0.212 0.000 1.158 255 L CA 1.370 55.991 54.840 -0.365 0.000 0.842 255 L CB -0.462 41.280 42.059 -0.529 0.000 0.952 255 L HN 0.437 nan 8.230 nan 0.000 0.452 256 E N -1.724 118.370 120.200 -0.177 0.000 2.489 256 E HA -0.066 4.285 4.350 0.000 0.000 0.193 256 E C 0.101 176.627 176.600 -0.123 0.000 1.057 256 E CA -0.141 56.190 56.400 -0.117 0.000 0.866 256 E CB -0.035 29.615 29.700 -0.082 0.000 0.916 256 E HN 0.442 nan 8.360 nan 0.000 0.500 257 H N 2.176 121.079 119.070 -0.277 0.000 2.722 257 H HA 0.036 4.592 4.556 0.000 0.000 0.328 257 H C -1.603 173.592 175.328 -0.221 0.000 1.067 257 H CA -1.855 53.972 56.048 -0.369 0.000 1.447 257 H CB 1.350 30.818 29.762 -0.490 0.000 1.469 257 H HN -0.113 nan 8.280 nan 0.000 0.544 258 P HA -0.143 nan 4.420 nan 0.000 0.222 258 P C 0.585 177.913 177.300 0.047 0.000 1.142 258 P CA 1.167 64.229 63.100 -0.062 0.000 0.788 258 P CB 0.351 31.979 31.700 -0.120 0.000 0.767 259 E N -0.904 119.442 120.200 0.243 0.000 2.474 259 E HA 0.128 4.478 4.350 0.000 0.000 0.194 259 E C 0.994 177.575 176.600 -0.031 0.000 1.041 259 E CA 0.191 56.645 56.400 0.090 0.000 0.874 259 E CB 0.198 29.937 29.700 0.066 0.000 0.914 259 E HN 0.362 nan 8.360 nan 0.000 0.498 260 L N 1.149 122.347 121.223 -0.042 0.000 3.209 260 L HA 0.166 4.506 4.340 0.000 0.000 0.279 260 L C 1.440 178.257 176.870 -0.088 0.000 1.301 260 L CA -0.110 54.668 54.840 -0.103 0.000 1.004 260 L CB 0.400 42.364 42.059 -0.159 0.000 1.402 260 L HN 0.024 nan 8.230 nan 0.000 0.577 261 S N -1.006 114.658 115.700 -0.060 0.000 2.336 261 S HA -0.113 4.358 4.470 0.000 0.000 0.216 261 S C 1.567 176.137 174.600 -0.050 0.000 1.032 261 S CA 0.542 58.709 58.200 -0.054 0.000 0.973 261 S CB -0.009 63.167 63.200 -0.040 0.000 0.888 261 S HN 0.331 nan 8.310 nan 0.000 0.455 262 E N 1.730 121.900 120.200 -0.050 0.000 2.070 262 E HA -0.106 4.244 4.350 0.000 0.000 0.197 262 E C 1.976 178.544 176.600 -0.052 0.000 1.004 262 E CA 1.072 57.445 56.400 -0.045 0.000 0.805 262 E CB -0.681 28.988 29.700 -0.053 0.000 0.744 262 E HN 0.414 nan 8.360 nan 0.000 0.451 263 L N 1.186 122.356 121.223 -0.088 0.000 2.079 263 L HA -0.223 4.117 4.340 0.000 0.000 0.210 263 L C 2.080 178.916 176.870 -0.056 0.000 1.081 263 L CA 1.876 56.649 54.840 -0.111 0.000 0.752 263 L CB -0.256 41.713 42.059 -0.149 0.000 0.896 263 L HN 0.019 nan 8.230 nan 0.000 0.433 264 K N -1.527 118.837 120.400 -0.060 0.000 2.057 264 K HA -0.167 4.153 4.320 0.000 0.000 0.207 264 K C 1.843 178.445 176.600 0.004 0.000 1.049 264 K CA 1.889 58.151 56.287 -0.042 0.000 0.931 264 K CB -0.136 32.329 32.500 -0.058 0.000 0.714 264 K HN 0.416 nan 8.250 nan 0.000 0.440 265 T N 0.959 115.516 114.554 0.006 0.000 2.698 265 T HA -0.115 4.236 4.350 0.000 0.000 0.260 265 T C 1.816 176.555 174.700 0.066 0.000 1.044 265 T CA 1.688 63.805 62.100 0.028 0.000 1.149 265 T CB -0.296 68.581 68.868 0.015 0.000 0.864 265 T HN 0.283 nan 8.240 nan 0.000 0.419 266 V N 1.768 121.728 119.914 0.077 0.000 2.828 266 V HA -0.085 4.035 4.120 0.000 0.000 0.260 266 V C 2.059 178.315 176.094 0.269 0.000 1.101 266 V CA 1.907 64.299 62.300 0.152 0.000 1.123 266 V CB -1.738 30.173 31.823 0.146 0.000 0.704 266 V HN 0.679 nan 8.190 nan 0.000 0.493 267 T N -3.748 110.951 114.554 0.243 0.000 3.134 267 T HA 0.414 4.764 4.350 0.000 0.000 0.260 267 T C 1.570 176.424 174.700 0.256 0.000 1.027 267 T CA 0.486 62.812 62.100 0.376 0.000 0.913 267 T CB 0.438 69.507 68.868 0.336 0.000 1.046 267 T HN 0.522 nan 8.240 nan 0.000 0.553 268 G N 1.324 110.220 108.800 0.160 0.000 2.408 268 G HA2 -0.073 3.888 3.960 0.000 0.000 0.215 268 G HA3 -0.073 3.888 3.960 0.000 0.000 0.215 268 G C 1.484 176.425 174.900 0.069 0.000 1.156 268 G CA 1.206 46.367 45.100 0.101 0.000 0.793 268 G HN 0.539 nan 8.290 nan 0.000 0.535 269 T N 0.033 114.618 114.554 0.051 0.000 2.866 269 T HA 0.033 4.383 4.350 0.000 0.000 0.250 269 T C 1.150 175.810 174.700 -0.066 0.000 1.033 269 T CA 0.069 62.168 62.100 -0.001 0.000 1.145 269 T CB -0.440 68.425 68.868 -0.005 0.000 0.866 269 T HN 0.124 nan 8.240 nan 0.000 0.434 270 N N 2.790 121.392 118.700 -0.164 0.000 2.411 270 N HA 0.052 4.792 4.740 0.000 0.000 0.265 270 N C -1.484 173.829 175.510 -0.328 0.000 1.266 270 N CA -1.159 51.642 53.050 -0.414 0.000 0.889 270 N CB 1.653 39.521 38.487 -1.032 0.000 1.069 270 N HN 0.329 nan 8.380 nan 0.000 0.476 271 P HA -0.120 nan 4.420 nan 0.000 0.220 271 P C 1.297 178.537 177.300 -0.100 0.000 1.148 271 P CA 0.739 63.767 63.100 -0.120 0.000 0.803 271 P CB 0.407 32.057 31.700 -0.084 0.000 0.782 272 V N -0.735 119.043 119.914 -0.226 0.000 2.594 272 V HA -0.165 3.955 4.120 0.000 0.000 0.253 272 V C 2.055 178.270 176.094 0.202 0.000 1.069 272 V CA 1.456 63.705 62.300 -0.086 0.000 1.082 272 V CB -1.361 30.346 31.823 -0.194 0.000 0.680 272 V HN -0.038 nan 8.190 nan 0.000 0.469 273 F N 0.450 120.393 119.950 -0.012 0.000 2.797 273 F HA 0.492 5.020 4.527 0.000 0.000 0.302 273 F C 1.399 177.334 175.800 0.225 0.000 1.130 273 F CA -0.753 57.306 58.000 0.098 0.000 1.387 273 F CB -1.471 37.588 39.000 0.099 0.000 1.107 273 F HN 0.065 nan 8.300 nan 0.000 0.577 274 A N 0.269 123.262 122.820 0.289 0.000 2.406 274 A HA 0.444 4.765 4.320 0.000 0.000 0.243 274 A C 1.919 179.566 177.584 0.105 0.000 1.082 274 A CA 0.397 52.541 52.037 0.178 0.000 0.786 274 A CB -0.155 18.897 19.000 0.087 0.000 1.029 274 A HN 0.395 nan 8.150 nan 0.000 0.495 275 G N 0.175 108.904 108.800 -0.119 0.000 2.432 275 G HA2 0.017 3.977 3.960 0.000 0.000 0.219 275 G HA3 0.017 3.977 3.960 0.000 0.000 0.219 275 G C 1.496 176.248 174.900 -0.246 0.000 1.135 275 G CA 1.425 46.111 45.100 -0.690 0.000 0.767 275 G HN 1.251 nan 8.290 nan 0.000 0.550 276 A N 1.250 124.040 122.820 -0.051 0.000 1.933 276 A HA -0.093 4.227 4.320 0.000 0.000 0.218 276 A C 2.249 179.870 177.584 0.062 0.000 1.175 276 A CA 1.816 53.863 52.037 0.016 0.000 0.628 276 A CB -0.326 18.690 19.000 0.027 0.000 0.814 276 A HN 0.358 nan 8.150 nan 0.000 0.444 277 N N -1.497 117.252 118.700 0.082 0.000 2.300 277 N HA -0.067 4.673 4.740 0.000 0.000 0.179 277 N C 1.368 176.951 175.510 0.123 0.000 1.016 277 N CA 1.111 54.217 53.050 0.092 0.000 0.876 277 N CB -0.482 38.042 38.487 0.062 0.000 0.979 277 N HN 0.632 nan 8.380 nan 0.000 0.432 278 Y N 1.342 121.668 120.300 0.043 0.000 2.242 278 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 278 Y C 2.383 178.391 175.900 0.180 0.000 1.137 278 Y CA 1.141 59.322 58.100 0.134 0.000 1.181 278 Y CB -0.272 38.214 38.460 0.042 0.000 0.989 278 Y HN 0.041 nan 8.280 nan 0.000 0.527 279 A N -0.314 122.648 122.820 0.236 0.000 1.929 279 A HA -0.039 4.281 4.320 0.000 0.000 0.216 279 A C 2.381 180.041 177.584 0.127 0.000 1.176 279 A CA 1.443 53.574 52.037 0.158 0.000 0.628 279 A CB -1.093 17.963 19.000 0.093 0.000 0.816 279 A HN 0.374 nan 8.150 nan 0.000 0.444 280 A N -1.035 121.864 122.820 0.132 0.000 1.898 280 A HA -0.160 4.161 4.320 0.000 0.000 0.216 280 A C 2.107 179.767 177.584 0.127 0.000 1.181 280 A CA 1.298 53.398 52.037 0.106 0.000 0.620 280 A CB -0.890 18.175 19.000 0.108 0.000 0.819 280 A HN 0.856 nan 8.150 nan 0.000 0.442 281 W N 0.776 122.093 121.300 0.028 0.000 2.354 281 W HA -0.191 4.470 4.660 0.001 0.000 0.315 281 W C 2.269 178.823 176.519 0.057 0.000 1.206 281 W CA 2.073 59.439 57.345 0.036 0.000 1.290 281 W CB -0.375 29.091 29.460 0.010 0.000 1.152 281 W HN 0.407 nan 8.180 nan 0.000 0.489 282 A N 0.460 123.265 122.820 -0.026 0.000 1.933 282 A HA -0.169 4.151 4.320 0.000 0.000 0.218 282 A C 2.093 179.583 177.584 -0.157 0.000 1.175 282 A CA 2.119 54.079 52.037 -0.128 0.000 0.628 282 A CB -1.157 17.867 19.000 0.040 0.000 0.814 282 A HN 0.174 nan 8.150 nan 0.000 0.444 283 V N 0.492 120.357 119.914 -0.083 0.000 2.343 283 V HA -0.289 3.831 4.120 0.000 0.000 0.247 283 V C 2.319 178.336 176.094 -0.129 0.000 1.051 283 V CA 2.269 64.526 62.300 -0.072 0.000 1.036 283 V CB -0.965 30.845 31.823 -0.021 0.000 0.654 283 V HN 0.757 nan 8.190 nan 0.000 0.451 284 N N -0.546 118.038 118.700 -0.194 0.000 2.188 284 N HA -0.142 4.598 4.740 0.000 0.000 0.184 284 N C 1.759 177.091 175.510 -0.297 0.000 1.018 284 N CA 1.185 54.095 53.050 -0.234 0.000 0.858 284 N CB 0.081 38.417 38.487 -0.251 0.000 0.989 284 N HN 0.296 nan 8.380 nan 0.000 0.426 285 V N 1.175 120.837 119.914 -0.420 0.000 2.244 285 V HA -0.174 3.947 4.120 0.000 0.000 0.244 285 V C 2.385 178.396 176.094 -0.138 0.000 1.042 285 V CA 1.922 64.048 62.300 -0.290 0.000 1.006 285 V CB -0.911 30.712 31.823 -0.334 0.000 0.641 285 V HN 0.395 nan 8.190 nan 0.000 0.446 286 A N -0.626 122.123 122.820 -0.118 0.000 1.986 286 A HA -0.308 4.012 4.320 0.000 0.000 0.220 286 A C 2.038 179.564 177.584 -0.098 0.000 1.171 286 A CA 2.045 54.035 52.037 -0.078 0.000 0.640 286 A CB -0.521 18.442 19.000 -0.062 0.000 0.811 286 A HN 0.717 nan 8.150 nan 0.000 0.451 287 Q N -0.636 119.102 119.800 -0.104 0.000 2.444 287 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 287 Q C 1.220 177.160 176.000 -0.099 0.000 0.948 287 Q CA 0.989 56.737 55.803 -0.091 0.000 0.946 287 Q CB 0.073 28.764 28.738 -0.079 0.000 1.027 287 Q HN 0.747 nan 8.270 nan 0.000 0.513 288 V N -3.821 116.020 119.914 -0.121 0.000 3.432 288 V HA 0.280 4.400 4.120 0.000 0.000 0.298 288 V C 0.324 176.330 176.094 -0.147 0.000 1.464 288 V CA -0.284 61.949 62.300 -0.112 0.000 1.046 288 V CB 0.434 32.199 31.823 -0.096 0.000 0.887 288 V HN 0.022 nan 8.190 nan 0.000 0.441 289 I N 4.030 124.476 120.570 -0.206 0.000 2.330 289 I HA 0.575 4.745 4.170 0.000 0.000 0.289 289 I C -0.514 175.443 176.117 -0.266 0.000 1.001 289 I CA -0.088 61.013 61.300 -0.330 0.000 1.193 289 I CB 1.174 38.757 38.000 -0.694 0.000 1.345 289 I HN 0.460 nan 8.210 nan 0.000 0.461 290 D N 3.407 123.681 120.400 -0.210 0.000 2.506 290 D HA 0.331 4.971 4.640 0.000 0.000 0.254 290 D C 0.968 177.180 176.300 -0.146 0.000 1.089 290 D CA -0.608 53.305 54.000 -0.145 0.000 1.050 290 D CB 0.605 41.347 40.800 -0.096 0.000 1.221 290 D HN 0.359 nan 8.370 nan 0.000 0.589 291 S N -0.802 114.844 115.700 -0.090 0.000 2.368 291 S HA -0.265 4.206 4.470 0.000 0.000 0.225 291 S C 1.631 176.202 174.600 -0.048 0.000 1.030 291 S CA 1.278 59.442 58.200 -0.060 0.000 0.999 291 S CB -0.681 62.502 63.200 -0.029 0.000 0.844 291 S HN 0.711 nan 8.310 nan 0.000 0.459 292 E N 1.302 121.475 120.200 -0.045 0.000 2.077 292 E HA -0.152 4.198 4.350 0.000 0.000 0.193 292 E C 1.781 178.358 176.600 -0.038 0.000 0.989 292 E CA 1.615 57.997 56.400 -0.030 0.000 0.800 292 E CB -0.391 29.293 29.700 -0.026 0.000 0.746 292 E HN 0.575 nan 8.360 nan 0.000 0.452 293 T N 0.665 115.176 114.554 -0.072 0.000 2.674 293 T HA -0.106 4.244 4.350 0.000 0.000 0.265 293 T C 1.925 176.570 174.700 -0.093 0.000 1.039 293 T CA 1.399 63.448 62.100 -0.085 0.000 1.150 293 T CB -0.419 68.371 68.868 -0.130 0.000 0.864 293 T HN 0.366 nan 8.240 nan 0.000 0.427 294 A N 1.867 124.587 122.820 -0.167 0.000 1.986 294 A HA -0.191 4.129 4.320 0.000 0.000 0.220 294 A C 1.988 179.604 177.584 0.054 0.000 1.171 294 A CA 1.810 53.767 52.037 -0.133 0.000 0.640 294 A CB -0.576 18.317 19.000 -0.178 0.000 0.811 294 A HN 0.356 nan 8.150 nan 0.000 0.451 295 D N -0.700 119.718 120.400 0.029 0.000 2.347 295 D HA -0.003 4.637 4.640 0.000 0.000 0.213 295 D C 0.362 176.693 176.300 0.052 0.000 0.985 295 D CA 0.384 54.422 54.000 0.063 0.000 0.879 295 D CB -0.065 40.764 40.800 0.048 0.000 0.919 295 D HN 0.502 nan 8.370 nan 0.000 0.526 296 N N 1.074 119.788 118.700 0.024 0.000 2.442 296 N HA 0.083 4.823 4.740 0.000 0.000 0.274 296 N C 0.851 176.361 175.510 0.000 0.000 1.002 296 N CA -0.319 52.739 53.050 0.013 0.000 0.910 296 N CB 1.742 40.234 38.487 0.009 0.000 1.244 296 N HN -0.069 nan 8.380 nan 0.000 0.492 297 L N 2.792 124.004 121.223 -0.018 0.000 1.989 297 L HA -0.191 4.149 4.340 0.000 0.000 0.211 297 L C 2.152 179.014 176.870 -0.013 0.000 1.071 297 L CA 1.775 56.592 54.840 -0.037 0.000 0.749 297 L CB -0.176 41.848 42.059 -0.058 0.000 0.890 297 L HN 0.686 nan 8.230 nan 0.000 0.431 298 E N 0.508 120.704 120.200 -0.007 0.000 2.086 298 E HA -0.285 4.065 4.350 0.000 0.000 0.200 298 E C 2.085 178.686 176.600 0.001 0.000 1.012 298 E CA 1.925 58.324 56.400 -0.002 0.000 0.812 298 E CB 0.000 29.702 29.700 0.003 0.000 0.743 298 E HN 0.344 nan 8.360 nan 0.000 0.453 299 K N -0.978 119.422 120.400 0.000 0.000 2.155 299 K HA -0.011 4.309 4.320 0.000 0.000 0.203 299 K C 2.266 178.866 176.600 0.000 0.000 1.052 299 K CA 1.333 57.617 56.287 -0.004 0.000 0.948 299 K CB -0.065 32.428 32.500 -0.012 0.000 0.728 299 K HN 0.092 nan 8.250 nan 0.000 0.448 300 T N 0.733 115.296 114.554 0.015 0.000 2.708 300 T HA -0.117 4.233 4.350 0.000 0.000 0.266 300 T C 1.840 176.580 174.700 0.067 0.000 1.037 300 T CA 1.733 63.869 62.100 0.059 0.000 1.146 300 T CB -0.210 68.736 68.868 0.131 0.000 0.865 300 T HN 0.252 nan 8.240 nan 0.000 0.435 301 T N 1.760 116.335 114.554 0.035 0.000 2.821 301 T HA 0.054 4.404 4.350 0.000 0.000 0.267 301 T C 2.338 177.052 174.700 0.024 0.000 1.046 301 T CA 1.013 63.127 62.100 0.023 0.000 1.139 301 T CB -0.437 68.427 68.868 -0.006 0.000 0.871 301 T HN 0.397 nan 8.240 nan 0.000 0.454 302 A N 1.397 124.226 122.820 0.015 0.000 1.902 302 A HA 0.169 4.489 4.320 0.000 0.000 0.217 302 A C 2.583 180.175 177.584 0.014 0.000 1.181 302 A CA 1.776 53.819 52.037 0.010 0.000 0.623 302 A CB -0.947 18.054 19.000 0.001 0.000 0.818 302 A HN 0.504 nan 8.150 nan 0.000 0.443 303 A N -0.550 122.279 122.820 0.015 0.000 1.930 303 A HA 0.136 4.456 4.320 0.000 0.000 0.215 303 A C 2.104 179.708 177.584 0.034 0.000 1.176 303 A CA 1.137 53.180 52.037 0.009 0.000 0.632 303 A CB -0.454 18.537 19.000 -0.016 0.000 0.819 303 A HN 0.438 nan 8.150 nan 0.000 0.445 304 L N 0.535 121.804 121.223 0.077 0.000 2.141 304 L HA -0.134 4.206 4.340 0.000 0.000 0.209 304 L C 2.856 179.825 176.870 0.166 0.000 1.094 304 L CA 1.469 56.395 54.840 0.143 0.000 0.763 304 L CB -0.444 41.747 42.059 0.219 0.000 0.908 304 L HN 0.613 nan 8.230 nan 0.000 0.437 305 S N 0.562 116.321 115.700 0.098 0.000 2.507 305 S HA -0.114 4.356 4.470 0.000 0.000 0.235 305 S C 1.570 176.208 174.600 0.064 0.000 0.988 305 S CA 0.781 59.023 58.200 0.071 0.000 0.944 305 S CB -0.533 62.685 63.200 0.030 0.000 0.762 305 S HN 0.631 nan 8.310 nan 0.000 0.526 306 I N -1.893 118.713 120.570 0.061 0.000 4.025 306 I HA 0.473 4.643 4.170 0.000 0.000 0.336 306 I C -0.246 175.907 176.117 0.060 0.000 1.390 306 I CA -0.622 60.705 61.300 0.045 0.000 1.099 306 I CB 0.024 38.036 38.000 0.021 0.000 1.049 306 I HN 0.080 nan 8.210 nan 0.000 0.394 307 L N 3.416 124.701 121.223 0.103 0.000 2.357 307 L HA 0.578 4.918 4.340 0.000 0.000 0.273 307 L C -2.041 174.953 176.870 0.207 0.000 1.080 307 L CA -1.768 53.141 54.840 0.115 0.000 0.803 307 L CB 0.897 42.993 42.059 0.062 0.000 1.174 307 L HN 0.031 nan 8.230 nan 0.000 0.443 308 P HA 0.290 nan 4.420 nan 0.000 0.282 308 P C 0.323 177.785 177.300 0.270 0.000 1.259 308 P CA -0.113 63.087 63.100 0.166 0.000 0.826 308 P CB 1.726 33.487 31.700 0.100 0.000 1.064 309 G N 1.027 109.924 108.800 0.162 0.000 2.176 309 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 309 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 309 G C 0.690 175.532 174.900 -0.096 0.000 0.986 309 G CA 0.142 45.326 45.100 0.139 0.000 0.643 309 G HN 0.541 nan 8.290 nan 0.000 0.522 310 I N 1.186 121.588 120.570 -0.280 0.000 2.676 310 I HA 0.103 4.273 4.170 0.000 0.000 0.259 310 I C 2.549 178.319 176.117 -0.578 0.000 1.194 310 I CA 1.732 62.554 61.300 -0.796 0.000 1.473 310 I CB -0.237 37.404 38.000 -0.599 0.000 1.096 310 I HN 0.228 nan 8.210 nan 0.000 0.443 311 G N -0.312 108.299 108.800 -0.315 0.000 2.462 311 G HA2 -0.238 3.723 3.960 0.000 0.000 0.220 311 G HA3 -0.238 3.723 3.960 0.000 0.000 0.220 311 G C 1.641 176.410 174.900 -0.217 0.000 1.121 311 G CA 0.918 45.882 45.100 -0.226 0.000 0.758 311 G HN 0.428 nan 8.290 nan 0.000 0.559 312 S N -0.354 115.200 115.700 -0.242 0.000 2.368 312 S HA -0.129 4.341 4.470 0.000 0.000 0.225 312 S C 2.515 176.832 174.600 -0.472 0.000 1.030 312 S CA 1.386 59.453 58.200 -0.223 0.000 0.999 312 S CB -0.180 62.868 63.200 -0.254 0.000 0.844 312 S HN 0.486 nan 8.310 nan 0.000 0.459 313 V N -0.372 119.175 119.914 -0.612 0.000 3.052 313 V HA 0.168 4.288 4.120 0.000 0.000 0.254 313 V C 1.583 177.592 176.094 -0.141 0.000 1.100 313 V CA 1.123 63.147 62.300 -0.460 0.000 1.112 313 V CB -0.501 31.021 31.823 -0.502 0.000 0.738 313 V HN 0.423 nan 8.190 nan 0.000 0.469 314 M N 0.715 120.071 119.600 -0.407 0.000 2.447 314 M HA 0.309 4.789 4.480 0.000 0.000 0.264 314 M C 1.549 177.662 176.300 -0.310 0.000 1.095 314 M CA 1.148 56.176 55.300 -0.453 0.000 1.125 314 M CB -0.040 32.118 32.600 -0.737 0.000 1.389 314 M HN 0.659 nan 8.290 nan 0.000 0.459 315 G N 2.353 110.703 108.800 -0.751 0.000 2.225 315 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 315 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 315 G C -0.155 174.450 174.900 -0.492 0.000 1.060 315 G CA -0.241 43.823 45.100 -1.726 0.000 0.833 315 G HN 0.477 nan 8.290 nan 0.000 0.498 316 I N 0.582 121.069 120.570 -0.138 0.000 2.354 316 I HA 0.665 4.835 4.170 0.000 0.000 0.286 316 I C 0.361 176.557 176.117 0.131 0.000 1.007 316 I CA -0.252 61.045 61.300 -0.005 0.000 1.167 316 I CB 1.515 39.444 38.000 -0.118 0.000 1.320 316 I HN 0.431 nan 8.210 nan 0.000 0.458 317 A N 4.284 127.222 122.820 0.198 0.000 2.574 317 A HA 0.517 4.838 4.320 0.000 0.000 0.297 317 A C -0.445 177.205 177.584 0.109 0.000 1.062 317 A CA -0.528 51.565 52.037 0.094 0.000 0.686 317 A CB 1.190 20.144 19.000 -0.076 0.000 1.285 317 A HN 0.792 nan 8.150 nan 0.000 0.403 318 D N 0.647 121.072 120.400 0.043 0.000 2.772 318 D HA -0.203 4.437 4.640 0.000 0.000 0.233 318 D C 1.077 177.392 176.300 0.024 0.000 1.143 318 D CA 2.623 56.640 54.000 0.028 0.000 0.700 318 D CB -1.349 39.467 40.800 0.028 0.000 1.076 318 D HN 2.267 nan 8.370 nan 0.000 0.430 319 G N -1.435 107.397 108.800 0.052 0.000 2.176 319 G HA2 -0.041 3.919 3.960 0.000 0.000 0.253 319 G HA3 -0.041 3.919 3.960 0.000 0.000 0.253 319 G C 0.269 175.100 174.900 -0.115 0.000 0.979 319 G CA 0.598 45.752 45.100 0.091 0.000 0.641 319 G HN 1.302 nan 8.290 nan 0.000 0.530 320 A N -0.716 121.939 122.820 -0.276 0.000 2.435 320 A HA 0.804 5.124 4.320 0.000 0.000 0.304 320 A C -0.332 176.916 177.584 -0.560 0.000 1.064 320 A CA -0.210 51.542 52.037 -0.474 0.000 0.727 320 A CB 2.161 20.857 19.000 -0.506 0.000 1.284 320 A HN 1.125 nan 8.150 nan 0.000 0.415 321 V N 4.260 123.820 119.914 -0.590 0.000 2.304 321 V HA 0.167 4.287 4.120 0.000 0.000 0.262 321 V C 0.960 176.874 176.094 -0.300 0.000 1.061 321 V CA -0.175 61.877 62.300 -0.413 0.000 0.872 321 V CB -0.503 31.089 31.823 -0.384 0.000 1.077 321 V HN 1.024 nan 8.190 nan 0.000 0.480 322 H N 2.387 121.342 119.070 -0.191 0.000 2.363 322 H HA 0.005 4.561 4.556 0.000 0.000 0.301 322 H C 0.346 175.657 175.328 -0.029 0.000 1.074 322 H CA 0.824 56.811 56.048 -0.101 0.000 1.354 322 H CB 0.329 30.091 29.762 -0.000 0.000 1.397 322 H HN 0.620 nan 8.280 nan 0.000 0.516 323 H N 2.316 121.388 119.070 0.003 0.000 3.109 323 H HA 0.039 4.596 4.556 0.000 0.000 0.266 323 H C 0.430 175.732 175.328 -0.043 0.000 1.334 323 H CA -0.303 55.729 56.048 -0.025 0.000 1.456 323 H CB -0.558 29.202 29.762 -0.004 0.000 1.587 323 H HN 0.523 nan 8.280 nan 0.000 0.500 324 N N 0.612 119.331 118.700 0.032 0.000 2.433 324 N HA 0.001 4.741 4.740 0.000 0.000 0.270 324 N C -0.640 174.808 175.510 -0.103 0.000 1.354 324 N CA -0.519 52.480 53.050 -0.085 0.000 0.889 324 N CB 0.409 38.815 38.487 -0.135 0.000 1.285 324 N HN 0.325 nan 8.380 nan 0.000 0.503 325 T N -3.422 111.076 114.554 -0.093 0.000 2.893 325 T HA 0.439 4.790 4.350 0.000 0.000 0.293 325 T C 0.538 175.139 174.700 -0.165 0.000 1.027 325 T CA -0.558 61.470 62.100 -0.120 0.000 0.988 325 T CB 2.255 71.070 68.868 -0.088 0.000 1.043 325 T HN -0.175 nan 8.240 nan 0.000 0.461 326 E N 0.793 120.872 120.200 -0.201 0.000 2.085 326 E HA -0.147 4.203 4.350 0.000 0.000 0.194 326 E C 1.865 178.345 176.600 -0.200 0.000 0.994 326 E CA 1.525 57.770 56.400 -0.258 0.000 0.801 326 E CB -0.141 29.416 29.700 -0.238 0.000 0.743 326 E HN 0.870 nan 8.360 nan 0.000 0.453 327 E N 0.684 120.796 120.200 -0.147 0.000 2.058 327 E HA -0.164 4.186 4.350 0.000 0.000 0.194 327 E C 1.803 178.322 176.600 -0.135 0.000 0.997 327 E CA 1.365 57.691 56.400 -0.124 0.000 0.801 327 E CB -0.251 29.392 29.700 -0.095 0.000 0.746 327 E HN 0.337 nan 8.360 nan 0.000 0.450 328 I N -0.383 120.102 120.570 -0.142 0.000 2.286 328 I HA -0.184 3.987 4.170 0.000 0.000 0.245 328 I C 2.228 178.214 176.117 -0.218 0.000 1.104 328 I CA 0.576 61.765 61.300 -0.185 0.000 1.397 328 I CB -0.165 37.728 38.000 -0.179 0.000 1.072 328 I HN 0.038 nan 8.210 nan 0.000 0.417 329 V N 1.292 121.108 119.914 -0.164 0.000 2.343 329 V HA -0.294 3.826 4.120 0.000 0.000 0.247 329 V C 2.779 178.760 176.094 -0.189 0.000 1.051 329 V CA 2.037 64.258 62.300 -0.133 0.000 1.036 329 V CB -1.037 30.670 31.823 -0.194 0.000 0.654 329 V HN 0.483 nan 8.190 nan 0.000 0.451 330 A N -0.734 121.970 122.820 -0.193 0.000 1.902 330 A HA -0.301 4.019 4.320 0.000 0.000 0.217 330 A C 2.185 179.704 177.584 -0.107 0.000 1.181 330 A CA 2.043 53.992 52.037 -0.147 0.000 0.623 330 A CB -0.512 18.408 19.000 -0.133 0.000 0.818 330 A HN 0.627 nan 8.150 nan 0.000 0.443 331 Q N -0.848 118.881 119.800 -0.118 0.000 2.061 331 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 331 Q C 2.482 178.444 176.000 -0.063 0.000 0.984 331 Q CA 1.775 57.514 55.803 -0.107 0.000 0.846 331 Q CB -0.298 28.361 28.738 -0.132 0.000 0.902 331 Q HN 0.651 nan 8.270 nan 0.000 0.421 332 S N 0.198 115.865 115.700 -0.055 0.000 2.368 332 S HA -0.118 4.353 4.470 0.000 0.000 0.225 332 S C 1.867 176.586 174.600 0.198 0.000 1.030 332 S CA 0.870 59.128 58.200 0.097 0.000 0.999 332 S CB -0.146 63.109 63.200 0.092 0.000 0.844 332 S HN 0.286 nan 8.310 nan 0.000 0.459 333 I N 1.337 121.963 120.570 0.092 0.000 2.202 333 I HA -0.109 4.062 4.170 0.000 0.000 0.242 333 I C 2.788 179.007 176.117 0.169 0.000 1.091 333 I CA 1.009 62.379 61.300 0.116 0.000 1.368 333 I CB -0.552 37.400 38.000 -0.081 0.000 1.058 333 I HN 0.353 nan 8.210 nan 0.000 0.410 334 A N 0.881 123.746 122.820 0.075 0.000 1.908 334 A HA -0.241 4.079 4.320 0.000 0.000 0.218 334 A C 2.261 179.896 177.584 0.085 0.000 1.181 334 A CA 1.740 53.811 52.037 0.057 0.000 0.627 334 A CB -0.849 18.138 19.000 -0.022 0.000 0.818 334 A HN 0.407 nan 8.150 nan 0.000 0.445 335 L N -0.538 120.732 121.223 0.078 0.000 2.093 335 L HA -0.060 4.281 4.340 0.000 0.000 0.208 335 L C 2.477 179.489 176.870 0.236 0.000 1.085 335 L CA 2.575 57.464 54.840 0.080 0.000 0.755 335 L CB -0.843 41.193 42.059 -0.039 0.000 0.904 335 L HN 0.292 nan 8.230 nan 0.000 0.435 336 S N -1.433 114.486 115.700 0.365 0.000 2.355 336 S HA -0.202 4.269 4.470 0.000 0.000 0.222 336 S C 2.199 176.959 174.600 0.267 0.000 1.031 336 S CA 1.451 59.934 58.200 0.471 0.000 0.993 336 S CB -0.527 63.041 63.200 0.613 0.000 0.859 336 S HN 0.687 nan 8.310 nan 0.000 0.453 337 S N 1.038 116.923 115.700 0.308 0.000 2.369 337 S HA -0.100 4.371 4.470 0.000 0.000 0.225 337 S C 1.882 176.490 174.600 0.014 0.000 1.043 337 S CA 1.383 59.657 58.200 0.124 0.000 1.074 337 S CB -0.666 62.672 63.200 0.230 0.000 0.962 337 S HN 0.442 nan 8.310 nan 0.000 0.433 338 L N 0.931 122.216 121.223 0.104 0.000 2.081 338 L HA -0.118 4.222 4.340 0.000 0.000 0.212 338 L C 2.409 179.353 176.870 0.122 0.000 1.080 338 L CA 1.953 56.874 54.840 0.136 0.000 0.754 338 L CB -1.118 41.077 42.059 0.228 0.000 0.893 338 L HN 0.532 nan 8.230 nan 0.000 0.433 339 M N -2.044 117.657 119.600 0.168 0.000 2.349 339 M HA -0.119 4.361 4.480 0.000 0.000 0.266 339 M C 2.142 178.429 176.300 -0.022 0.000 1.076 339 M CA 0.700 56.076 55.300 0.126 0.000 1.126 339 M CB -0.206 32.558 32.600 0.274 0.000 1.392 339 M HN 0.006 nan 8.290 nan 0.000 0.440 340 V N 0.597 120.435 119.914 -0.125 0.000 2.358 340 V HA -0.207 3.913 4.120 0.000 0.000 0.246 340 V C 2.702 178.721 176.094 -0.124 0.000 1.047 340 V CA 1.937 64.105 62.300 -0.220 0.000 1.035 340 V CB -1.157 30.317 31.823 -0.581 0.000 0.658 340 V HN 0.505 nan 8.190 nan 0.000 0.452 341 A N -0.730 122.023 122.820 -0.111 0.000 1.948 341 A HA -0.288 4.032 4.320 0.000 0.000 0.220 341 A C 2.174 179.712 177.584 -0.077 0.000 1.177 341 A CA 1.883 53.886 52.037 -0.058 0.000 0.636 341 A CB -0.401 18.579 19.000 -0.033 0.000 0.815 341 A HN 0.548 nan 8.150 nan 0.000 0.449 342 Q N -1.144 118.572 119.800 -0.139 0.000 2.212 342 Q HA 0.101 4.441 4.340 0.000 0.000 0.199 342 Q C 2.373 178.339 176.000 -0.056 0.000 0.950 342 Q CA 1.335 57.042 55.803 -0.160 0.000 0.863 342 Q CB -0.558 27.952 28.738 -0.381 0.000 0.944 342 Q HN 0.664 nan 8.270 nan 0.000 0.465 343 A N 0.728 123.518 122.820 -0.050 0.000 1.929 343 A HA -0.062 4.258 4.320 0.000 0.000 0.216 343 A C 2.155 179.723 177.584 -0.026 0.000 1.176 343 A CA 0.547 52.572 52.037 -0.020 0.000 0.628 343 A CB -0.518 18.461 19.000 -0.035 0.000 0.816 343 A HN 0.261 nan 8.150 nan 0.000 0.444 344 I N 0.083 120.637 120.570 -0.027 0.000 2.118 344 I HA -0.228 3.942 4.170 0.000 0.000 0.241 344 I C -0.561 175.542 176.117 -0.024 0.000 1.070 344 I CA 1.799 63.089 61.300 -0.016 0.000 1.327 344 I CB -1.100 36.913 38.000 0.021 0.000 1.034 344 I HN 0.204 nan 8.210 nan 0.000 0.405 345 P HA -0.132 nan 4.420 nan 0.000 0.218 345 P C 1.709 178.986 177.300 -0.038 0.000 1.149 345 P CA 1.389 64.468 63.100 -0.036 0.000 0.817 345 P CB 0.036 31.706 31.700 -0.050 0.000 0.785 346 L N -1.886 119.317 121.223 -0.033 0.000 2.162 346 L HA 0.004 4.344 4.340 0.000 0.000 0.205 346 L C 1.957 178.817 176.870 -0.016 0.000 1.086 346 L CA 1.076 55.903 54.840 -0.023 0.000 0.778 346 L CB -0.732 41.329 42.059 0.004 0.000 0.928 346 L HN -0.061 nan 8.230 nan 0.000 0.446 347 V N -4.604 115.299 119.914 -0.019 0.000 3.548 347 V HA 0.505 4.626 4.120 0.000 0.000 0.279 347 V C 0.920 176.992 176.094 -0.035 0.000 1.446 347 V CA 0.157 62.442 62.300 -0.024 0.000 1.023 347 V CB -0.153 31.658 31.823 -0.021 0.000 0.820 347 V HN 0.159 nan 8.190 nan 0.000 0.438 348 G N 1.401 110.178 108.800 -0.039 0.000 2.828 348 G HA2 0.712 4.672 3.960 0.000 0.000 0.244 348 G HA3 0.712 4.672 3.960 0.000 0.000 0.244 348 G C -0.911 173.962 174.900 -0.045 0.000 1.365 348 G CA -0.169 44.901 45.100 -0.049 0.000 1.041 348 G HN 0.693 nan 8.290 nan 0.000 0.560 349 E N -0.978 119.190 120.200 -0.055 0.000 2.317 349 E HA 0.552 4.903 4.350 0.000 0.000 0.270 349 E C -0.494 176.072 176.600 -0.056 0.000 0.899 349 E CA -0.829 55.542 56.400 -0.049 0.000 0.814 349 E CB 1.347 31.017 29.700 -0.050 0.000 1.296 349 E HN 1.021 nan 8.360 nan 0.000 0.404 350 L N -0.891 120.311 121.223 -0.035 0.000 2.759 350 L HA 0.220 4.560 4.340 0.000 0.000 0.314 350 L C -1.537 175.336 176.870 0.005 0.000 0.741 350 L CA -1.218 53.607 54.840 -0.026 0.000 1.144 350 L CB 0.428 42.453 42.059 -0.057 0.000 1.763 350 L HN 0.286 nan 8.230 nan 0.000 0.345 351 V N 2.461 122.395 119.914 0.032 0.000 2.584 351 V HA 0.197 4.318 4.120 0.000 0.000 0.319 351 V C 1.003 177.150 176.094 0.088 0.000 1.363 351 V CA 0.572 62.905 62.300 0.054 0.000 1.518 351 V CB -1.070 30.791 31.823 0.063 0.000 1.514 351 V HN 0.861 nan 8.190 nan 0.000 0.553 352 D N 2.250 122.695 120.400 0.075 0.000 3.866 352 D HA -0.414 4.226 4.640 0.000 0.000 0.210 352 D C 1.882 178.245 176.300 0.104 0.000 1.279 352 D CA 2.598 56.654 54.000 0.093 0.000 0.868 352 D CB -0.669 40.152 40.800 0.036 0.000 0.938 352 D HN 0.706 nan 8.370 nan 0.000 0.571 353 I N -0.120 120.492 120.570 0.070 0.000 2.121 353 I HA -0.236 3.935 4.170 0.000 0.000 0.243 353 I C 2.446 178.619 176.117 0.094 0.000 1.047 353 I CA 2.862 64.201 61.300 0.065 0.000 1.308 353 I CB -0.895 37.135 38.000 0.050 0.000 1.015 353 I HN 0.104 nan 8.210 nan 0.000 0.410 354 G N 0.200 109.077 108.800 0.129 0.000 2.556 354 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 354 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 354 G C 1.407 176.454 174.900 0.244 0.000 1.258 354 G CA 0.897 46.103 45.100 0.175 0.000 0.811 354 G HN 0.546 nan 8.290 nan 0.000 0.557 355 F N 2.739 122.765 119.950 0.126 0.000 2.039 355 F HA -0.244 4.284 4.527 0.001 0.000 0.296 355 F C 2.833 178.745 175.800 0.186 0.000 1.119 355 F CA 2.128 60.209 58.000 0.135 0.000 1.211 355 F CB -0.853 38.194 39.000 0.079 0.000 0.956 355 F HN 0.260 nan 8.300 nan 0.000 0.496 356 A N 0.186 122.844 122.820 -0.270 0.000 1.940 356 A HA -0.201 4.120 4.320 0.000 0.000 0.221 356 A C 2.344 179.898 177.584 -0.051 0.000 1.190 356 A CA 2.742 54.589 52.037 -0.318 0.000 0.647 356 A CB -1.711 17.193 19.000 -0.160 0.000 0.821 356 A HN 0.766 nan 8.150 nan 0.000 0.457 357 A N -3.440 119.404 122.820 0.040 0.000 2.132 357 A HA 0.340 4.660 4.320 0.000 0.000 0.213 357 A C 1.762 179.455 177.584 0.182 0.000 1.154 357 A CA 1.329 53.432 52.037 0.109 0.000 0.753 357 A CB -0.252 18.805 19.000 0.096 0.000 0.826 357 A HN 0.694 nan 8.150 nan 0.000 0.469 358 Y N -0.221 120.078 120.300 -0.001 0.000 3.031 358 Y HA 0.249 4.799 4.550 0.000 0.000 0.193 358 Y C 1.549 177.450 175.900 0.001 0.000 0.940 358 Y CA 0.616 58.725 58.100 0.014 0.000 1.653 358 Y CB -0.331 38.156 38.460 0.045 0.000 1.333 358 Y HN 0.168 nan 8.280 nan 0.000 0.451 359 N N 0.446 118.877 118.700 -0.449 0.000 2.381 359 N HA -0.126 4.614 4.740 0.000 0.000 0.182 359 N C 1.587 176.982 175.510 -0.191 0.000 1.025 359 N CA 0.960 53.758 53.050 -0.420 0.000 0.888 359 N CB -0.589 37.784 38.487 -0.189 0.000 0.965 359 N HN 0.448 nan 8.380 nan 0.000 0.438 360 F N 0.780 120.440 119.950 -0.483 0.000 2.163 360 F HA -0.041 4.486 4.527 0.000 0.000 0.297 360 F C 1.878 177.565 175.800 -0.188 0.000 1.094 360 F CA 0.822 58.505 58.000 -0.528 0.000 1.290 360 F CB -0.284 38.133 39.000 -0.971 0.000 1.017 360 F HN -0.202 nan 8.300 nan 0.000 0.483 361 V N 0.491 120.224 119.914 -0.301 0.000 2.379 361 V HA -0.177 3.943 4.120 0.000 0.000 0.245 361 V C 2.440 178.377 176.094 -0.261 0.000 1.044 361 V CA 1.831 63.962 62.300 -0.282 0.000 1.036 361 V CB -0.641 31.165 31.823 -0.029 0.000 0.664 361 V HN 0.217 nan 8.190 nan 0.000 0.453 362 E N 0.149 120.228 120.200 -0.201 0.000 2.085 362 E HA -0.202 4.148 4.350 0.000 0.000 0.194 362 E C 2.497 178.979 176.600 -0.197 0.000 0.994 362 E CA 1.761 58.059 56.400 -0.170 0.000 0.801 362 E CB -0.496 29.094 29.700 -0.183 0.000 0.743 362 E HN 0.534 nan 8.360 nan 0.000 0.453 363 S N 0.316 115.888 115.700 -0.214 0.000 2.357 363 S HA -0.024 4.446 4.470 0.000 0.000 0.221 363 S C 2.027 176.511 174.600 -0.193 0.000 1.031 363 S CA 0.526 58.627 58.200 -0.164 0.000 0.982 363 S CB -0.119 63.029 63.200 -0.087 0.000 0.853 363 S HN 0.247 nan 8.310 nan 0.000 0.458 364 I N 0.915 121.300 120.570 -0.309 0.000 2.546 364 I HA -0.061 4.109 4.170 0.000 0.000 0.255 364 I C 1.818 177.884 176.117 -0.085 0.000 1.163 364 I CA 0.854 62.039 61.300 -0.192 0.000 1.457 364 I CB -0.109 37.692 38.000 -0.332 0.000 1.092 364 I HN 0.373 nan 8.210 nan 0.000 0.434 365 I N 0.878 121.297 120.570 -0.251 0.000 2.208 365 I HA -0.366 3.804 4.170 0.000 0.000 0.245 365 I C 2.175 177.947 176.117 -0.575 0.000 1.097 365 I CA 1.935 62.973 61.300 -0.436 0.000 1.363 365 I CB -0.531 37.239 38.000 -0.383 0.000 1.051 365 I HN 0.383 nan 8.210 nan 0.000 0.413 366 N N 1.120 119.591 118.700 -0.380 0.000 2.142 366 N HA -0.153 4.588 4.740 0.000 0.000 0.186 366 N C 1.883 177.197 175.510 -0.326 0.000 1.023 366 N CA 1.097 53.937 53.050 -0.350 0.000 0.852 366 N CB -0.090 38.280 38.487 -0.194 0.000 0.998 366 N HN 0.207 nan 8.380 nan 0.000 0.424 367 L N -0.850 120.253 121.223 -0.200 0.000 2.191 367 L HA -0.089 4.251 4.340 0.000 0.000 0.212 367 L C 1.645 178.361 176.870 -0.256 0.000 1.103 367 L CA 0.630 55.362 54.840 -0.181 0.000 0.769 367 L CB -0.474 41.525 42.059 -0.100 0.000 0.908 367 L HN 0.193 nan 8.230 nan 0.000 0.438 368 F N 0.510 120.194 119.950 -0.442 0.000 2.113 368 F HA -0.203 4.324 4.527 0.000 0.000 0.297 368 F C 2.767 178.098 175.800 -0.783 0.000 1.103 368 F CA 1.444 59.114 58.000 -0.550 0.000 1.248 368 F CB -0.440 38.367 39.000 -0.321 0.000 0.999 368 F HN 0.014 nan 8.300 nan 0.000 0.475 369 Q N -0.382 119.048 119.800 -0.616 0.000 2.096 369 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 369 Q C 2.366 177.883 176.000 -0.805 0.000 0.982 369 Q CA 1.836 57.159 55.803 -0.801 0.000 0.850 369 Q CB -0.556 27.426 28.738 -1.260 0.000 0.901 369 Q HN 0.226 nan 8.270 nan 0.000 0.422 370 V N 0.037 119.549 119.914 -0.670 0.000 2.255 370 V HA -0.266 3.854 4.120 0.000 0.000 0.247 370 V C 2.150 178.127 176.094 -0.195 0.000 1.051 370 V CA 1.756 63.844 62.300 -0.352 0.000 1.018 370 V CB -0.432 31.271 31.823 -0.201 0.000 0.641 370 V HN 0.225 nan 8.190 nan 0.000 0.445 371 V N -0.675 119.124 119.914 -0.193 0.000 2.515 371 V HA -0.243 3.877 4.120 0.000 0.000 0.250 371 V C 2.134 178.314 176.094 0.143 0.000 1.058 371 V CA 1.954 64.220 62.300 -0.057 0.000 1.064 371 V CB -1.023 30.751 31.823 -0.083 0.000 0.675 371 V HN 0.684 nan 8.190 nan 0.000 0.461 372 H N -0.164 118.933 119.070 0.046 0.000 2.357 372 H HA -0.130 4.427 4.556 0.001 0.000 0.301 372 H C 2.498 177.871 175.328 0.075 0.000 1.082 372 H CA 1.244 57.358 56.048 0.109 0.000 1.342 372 H CB 0.029 29.875 29.762 0.139 0.000 1.389 372 H HN 0.415 nan 8.280 nan 0.000 0.511 373 N N 0.709 119.493 118.700 0.141 0.000 2.104 373 N HA -0.157 4.584 4.740 0.000 0.000 0.190 373 N C 1.750 177.287 175.510 0.044 0.000 1.024 373 N CA 1.417 54.527 53.050 0.100 0.000 0.853 373 N CB 0.063 38.629 38.487 0.133 0.000 1.008 373 N HN 0.176 nan 8.380 nan 0.000 0.424 374 S N -0.279 115.420 115.700 -0.001 0.000 2.355 374 S HA -0.089 4.381 4.470 0.000 0.000 0.222 374 S C 1.668 176.184 174.600 -0.140 0.000 1.031 374 S CA 0.863 59.000 58.200 -0.104 0.000 0.993 374 S CB -0.435 62.644 63.200 -0.201 0.000 0.859 374 S HN 0.428 nan 8.310 nan 0.000 0.453 375 Y N 2.239 122.530 120.300 -0.016 0.000 2.421 375 Y HA 0.037 4.587 4.550 0.000 0.000 0.292 375 Y C 2.207 178.077 175.900 -0.050 0.000 1.136 375 Y CA 0.509 58.587 58.100 -0.036 0.000 1.255 375 Y CB -0.301 38.140 38.460 -0.032 0.000 0.991 375 Y HN 0.214 nan 8.280 nan 0.000 0.552 376 N N 0.162 118.910 118.700 0.079 0.000 2.409 376 N HA -0.041 4.699 4.740 0.000 0.000 0.179 376 N C 0.249 175.736 175.510 -0.038 0.000 1.032 376 N CA 0.549 53.606 53.050 0.012 0.000 0.898 376 N CB -0.044 38.443 38.487 0.000 0.000 0.971 376 N HN 0.252 nan 8.380 nan 0.000 0.441 377 R N 1.078 121.548 120.500 -0.050 0.000 2.490 377 R HA 0.256 4.597 4.340 0.000 0.000 0.280 377 R C -2.222 174.015 176.300 -0.104 0.000 1.077 377 R CA -1.357 54.695 56.100 -0.080 0.000 1.065 377 R CB 0.086 30.339 30.300 -0.079 0.000 1.003 377 R HN -0.014 nan 8.270 nan 0.000 0.470 378 P HA 0.087 nan 4.420 nan 0.000 0.267 378 P C -1.282 175.875 177.300 -0.238 0.000 1.205 378 P CA 0.265 63.268 63.100 -0.163 0.000 0.765 378 P CB 1.121 32.727 31.700 -0.156 0.000 0.828 379 A N 2.733 125.382 122.820 -0.285 0.000 2.609 379 A HA 0.637 4.957 4.320 0.000 0.000 0.291 379 A C -1.798 175.580 177.584 -0.343 0.000 1.096 379 A CA -0.535 51.301 52.037 -0.335 0.000 0.684 379 A CB 0.838 19.719 19.000 -0.198 0.000 1.282 379 A HN 0.327 nan 8.150 nan 0.000 0.412 380 Y N 1.019 121.282 120.300 -0.060 0.000 2.320 380 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 380 Y C 1.115 176.970 175.900 -0.076 0.000 1.055 380 Y CA -0.460 57.595 58.100 -0.075 0.000 1.143 380 Y CB 1.609 40.089 38.460 0.033 0.000 1.193 380 Y HN 0.601 nan 8.280 nan 0.000 0.477 381 S N 4.402 120.082 115.700 -0.034 0.000 2.608 381 S HA 0.275 4.745 4.470 0.000 0.000 0.261 381 S C -2.448 172.298 174.600 0.243 0.000 1.314 381 S CA -1.102 57.092 58.200 -0.011 0.000 0.992 381 S CB 0.294 63.356 63.200 -0.231 0.000 0.935 381 S HN 0.379 nan 8.310 nan 0.000 0.564 382 P HA 0.195 nan 4.420 nan 0.000 0.264 382 P C 0.647 178.332 177.300 0.642 0.000 1.193 382 P CA 0.947 64.245 63.100 0.329 0.000 0.763 382 P CB 0.209 31.957 31.700 0.081 0.000 0.810 383 G N 1.215 110.345 108.800 0.550 0.000 2.157 383 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 383 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 383 G C 0.015 175.226 174.900 0.517 0.000 0.979 383 G CA -0.358 45.053 45.100 0.519 0.000 0.650 383 G HN 0.671 nan 8.290 nan 0.000 0.529 384 H N 0.309 119.606 119.070 0.378 0.000 2.472 384 H HA 0.412 4.968 4.556 0.000 0.000 0.338 384 H C 1.092 176.445 175.328 0.042 0.000 1.133 384 H CA -0.162 56.026 56.048 0.234 0.000 1.216 384 H CB 1.510 31.324 29.762 0.088 0.000 1.497 384 H HN 0.090 nan 8.280 nan 0.000 0.500 385 K N 0.182 120.605 120.400 0.038 0.000 1.721 385 K HA -0.246 4.074 4.320 0.000 0.000 0.121 385 K C 1.189 177.852 176.600 0.104 0.000 1.152 385 K CA 2.185 58.385 56.287 -0.145 0.000 0.360 385 K CB -1.663 30.435 32.500 -0.669 0.000 0.626 385 K HN 0.811 nan 8.250 nan 0.000 0.878 386 T N 0.039 114.631 114.554 0.062 0.000 3.186 386 T HA 0.125 4.476 4.350 0.000 0.000 0.257 386 T C 0.398 175.200 174.700 0.170 0.000 1.029 386 T CA -0.253 61.943 62.100 0.159 0.000 0.916 386 T CB 0.344 69.288 68.868 0.126 0.000 1.041 386 T HN 0.171 nan 8.240 nan 0.000 0.562 387 Q N 3.705 123.619 119.800 0.190 0.000 2.297 387 Q HA 0.289 4.630 4.340 0.000 0.000 0.267 387 Q C -2.312 173.817 176.000 0.215 0.000 1.006 387 Q CA -2.245 53.680 55.803 0.203 0.000 0.896 387 Q CB 1.137 30.020 28.738 0.242 0.000 1.186 387 Q HN 0.362 nan 8.270 nan 0.000 0.392 388 P HA 0.112 nan 4.420 nan 0.000 0.274 388 P C -0.872 176.569 177.300 0.235 0.000 1.237 388 P CA -0.265 62.943 63.100 0.179 0.000 0.793 388 P CB 0.557 32.337 31.700 0.133 0.000 0.977 389 F N 2.348 122.350 119.950 0.087 0.000 2.411 389 F HA 0.423 4.951 4.527 0.001 0.000 0.352 389 F C -0.645 175.221 175.800 0.110 0.000 1.123 389 F CA -0.753 57.306 58.000 0.099 0.000 1.044 389 F CB 0.699 39.734 39.000 0.058 0.000 1.135 389 F HN 0.054 nan 8.300 nan 0.000 0.461 390 L N 6.878 128.127 121.223 0.044 0.000 2.295 390 L HA 0.443 4.783 4.340 0.000 0.000 0.281 390 L C -1.307 175.648 176.870 0.141 0.000 1.018 390 L CA -0.647 54.258 54.840 0.108 0.000 0.841 390 L CB 1.114 43.199 42.059 0.043 0.000 1.218 390 L HN 0.674 nan 8.230 nan 0.000 0.424 391 H N 2.477 121.638 119.070 0.152 0.000 3.129 391 H HA 0.193 4.749 4.556 0.000 0.000 0.342 391 H C -0.650 174.832 175.328 0.256 0.000 1.092 391 H CA -0.540 55.604 56.048 0.161 0.000 1.310 391 H CB 1.301 31.212 29.762 0.249 0.000 1.932 391 H HN 0.550 nan 8.280 nan 0.000 0.507 392 D N 3.673 123.889 120.400 -0.306 0.000 2.945 392 D HA -0.165 4.475 4.640 0.000 0.000 0.225 392 D C 1.208 177.512 176.300 0.007 0.000 1.158 392 D CA 2.451 56.362 54.000 -0.149 0.000 0.805 392 D CB -1.316 39.370 40.800 -0.190 0.000 1.098 392 D HN 1.231 nan 8.370 nan 0.000 0.426 393 G N -1.915 106.879 108.800 -0.009 0.000 2.217 393 G HA2 -0.354 3.607 3.960 0.000 0.000 0.246 393 G HA3 -0.354 3.607 3.960 0.000 0.000 0.246 393 G C 0.169 175.008 174.900 -0.102 0.000 0.990 393 G CA 0.291 45.341 45.100 -0.084 0.000 0.627 393 G HN 0.429 nan 8.290 nan 0.000 0.522 394 Y N 0.953 121.310 120.300 0.094 0.000 2.335 394 Y HA 0.673 5.223 4.550 0.000 0.000 0.323 394 Y C 0.620 176.590 175.900 0.118 0.000 1.224 394 Y CA -0.171 57.991 58.100 0.105 0.000 1.241 394 Y CB 1.742 40.265 38.460 0.104 0.000 1.235 394 Y HN 0.546 nan 8.280 nan 0.000 0.492 395 A N 1.778 124.758 122.820 0.266 0.000 2.359 395 A HA 0.773 5.093 4.320 0.000 0.000 0.303 395 A C -1.283 176.402 177.584 0.168 0.000 1.066 395 A CA -0.650 51.504 52.037 0.196 0.000 0.730 395 A CB 0.709 19.790 19.000 0.134 0.000 1.211 395 A HN 0.798 nan 8.150 nan 0.000 0.439 396 V N 0.331 120.334 119.914 0.147 0.000 2.925 396 V HA 1.005 5.125 4.120 0.000 0.000 0.311 396 V C -0.407 175.706 176.094 0.030 0.000 1.104 396 V CA -0.096 62.233 62.300 0.048 0.000 0.954 396 V CB 1.443 33.235 31.823 -0.051 0.000 1.022 396 V HN 1.791 nan 8.190 nan 0.000 0.427 397 S N 1.459 117.145 115.700 -0.024 0.000 2.565 397 S HA 0.662 5.132 4.470 0.000 0.000 0.269 397 S C -1.390 173.207 174.600 -0.006 0.000 1.153 397 S CA -0.865 57.338 58.200 0.005 0.000 0.835 397 S CB 0.981 64.243 63.200 0.103 0.000 1.122 397 S HN 0.957 nan 8.310 nan 0.000 0.462 398 W N 2.092 123.425 121.300 0.054 0.000 2.253 398 W HA 0.339 4.999 4.660 0.000 0.000 0.322 398 W C 1.687 178.232 176.519 0.044 0.000 1.342 398 W CA 0.041 57.414 57.345 0.047 0.000 1.218 398 W CB 0.416 29.908 29.460 0.053 0.000 1.205 398 W HN 0.969 nan 8.180 nan 0.000 0.551 399 N N 0.917 119.787 118.700 0.284 0.000 2.149 399 N HA -0.150 4.590 4.740 0.000 0.000 0.188 399 N C 0.457 176.057 175.510 0.150 0.000 1.019 399 N CA 1.798 54.953 53.050 0.174 0.000 0.857 399 N CB 0.153 38.727 38.487 0.145 0.000 0.997 399 N HN 0.442 nan 8.380 nan 0.000 0.426 400 T N -5.594 109.054 114.554 0.157 0.000 2.864 400 T HA 0.333 4.684 4.350 0.000 0.000 0.299 400 T C 0.952 175.688 174.700 0.059 0.000 1.166 400 T CA -0.655 61.499 62.100 0.090 0.000 1.007 400 T CB 1.069 69.969 68.868 0.054 0.000 1.219 400 T HN -0.241 nan 8.240 nan 0.000 0.506 401 V N 0.787 120.709 119.914 0.012 0.000 2.332 401 V HA -0.118 4.002 4.120 0.000 0.000 0.248 401 V C 2.804 178.835 176.094 -0.105 0.000 1.055 401 V CA 2.567 64.834 62.300 -0.055 0.000 1.038 401 V CB -0.921 30.877 31.823 -0.042 0.000 0.651 401 V HN 1.054 nan 8.190 nan 0.000 0.450 402 E N 0.384 120.545 120.200 -0.065 0.000 2.153 402 E HA -0.227 4.123 4.350 0.000 0.000 0.194 402 E C 1.833 178.366 176.600 -0.112 0.000 0.988 402 E CA 1.404 57.757 56.400 -0.077 0.000 0.811 402 E CB -0.375 29.296 29.700 -0.049 0.000 0.746 402 E HN 0.603 nan 8.360 nan 0.000 0.466 403 D N -0.438 119.905 120.400 -0.095 0.000 2.182 403 D HA -0.139 4.501 4.640 0.000 0.000 0.201 403 D C 1.709 177.794 176.300 -0.359 0.000 0.986 403 D CA 1.582 55.548 54.000 -0.057 0.000 0.847 403 D CB -0.242 40.665 40.800 0.178 0.000 0.942 403 D HN 0.340 nan 8.370 nan 0.000 0.467 404 S N -0.129 115.063 115.700 -0.846 0.000 2.603 404 S HA -0.001 4.469 4.470 0.000 0.000 0.229 404 S C 0.919 175.128 174.600 -0.651 0.000 0.972 404 S CA -0.036 57.222 58.200 -1.570 0.000 0.935 404 S CB -0.177 62.233 63.200 -1.317 0.000 0.769 404 S HN 0.116 nan 8.310 nan 0.000 0.536 405 I N 1.722 122.108 120.570 -0.307 0.000 2.378 405 I HA 0.432 4.602 4.170 0.000 0.000 0.291 405 I C -0.574 175.553 176.117 0.017 0.000 0.992 405 I CA -0.840 60.396 61.300 -0.107 0.000 1.154 405 I CB 1.775 39.739 38.000 -0.059 0.000 1.315 405 I HN 0.100 nan 8.210 nan 0.000 0.448 406 I N 6.740 127.277 120.570 -0.056 0.000 2.306 406 I HA 0.332 4.502 4.170 0.000 0.000 0.288 406 I C 0.290 176.401 176.117 -0.010 0.000 1.036 406 I CA -0.532 60.709 61.300 -0.099 0.000 1.221 406 I CB 0.357 38.086 38.000 -0.452 0.000 1.385 406 I HN 0.478 nan 8.210 nan 0.000 0.472 407 R N 3.567 124.141 120.500 0.123 0.000 2.531 407 R HA 0.523 4.863 4.340 0.000 0.000 0.273 407 R C -0.038 176.384 176.300 0.203 0.000 1.070 407 R CA -0.260 55.951 56.100 0.185 0.000 1.112 407 R CB 1.668 32.117 30.300 0.248 0.000 1.049 407 R HN 0.464 nan 8.270 nan 0.000 0.508 408 T N -1.302 113.352 114.554 0.167 0.000 2.865 408 T HA 0.512 4.863 4.350 0.000 0.000 0.294 408 T C 0.218 175.000 174.700 0.137 0.000 1.119 408 T CA 0.376 62.489 62.100 0.020 0.000 1.007 408 T CB 1.531 70.365 68.868 -0.057 0.000 1.225 408 T HN 0.761 nan 8.240 nan 0.000 0.515 409 G N 1.584 110.392 108.800 0.012 0.000 2.130 409 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 409 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 409 G C -0.186 174.830 174.900 0.192 0.000 0.999 409 G CA 0.357 45.508 45.100 0.085 0.000 0.686 409 G HN 1.350 nan 8.290 nan 0.000 0.515 410 F N -1.892 118.035 119.950 -0.039 0.000 2.668 410 F HA 0.802 5.329 4.527 0.000 0.000 0.309 410 F C -0.563 175.202 175.800 -0.058 0.000 1.117 410 F CA -1.646 56.331 58.000 -0.037 0.000 0.951 410 F CB 0.967 39.950 39.000 -0.028 0.000 1.323 410 F HN 0.054 nan 8.300 nan 0.000 0.451 411 Q N 1.602 121.439 119.800 0.061 0.000 2.257 411 Q HA 0.665 5.005 4.340 0.000 0.000 0.255 411 Q C 0.043 176.090 176.000 0.078 0.000 0.920 411 Q CA -0.103 55.656 55.803 -0.074 0.000 0.927 411 Q CB 1.743 30.478 28.738 -0.005 0.000 1.229 411 Q HN 1.194 nan 8.270 nan 0.000 0.433 412 G N 1.695 110.423 108.800 -0.119 0.000 2.320 412 G HA2 -0.019 3.942 3.960 0.000 0.000 0.274 412 G HA3 -0.019 3.942 3.960 0.000 0.000 0.274 412 G C -1.683 173.244 174.900 0.045 0.000 1.324 412 G CA -0.667 44.488 45.100 0.092 0.000 0.957 412 G HN 0.650 nan 8.290 nan 0.000 0.481 413 E N -1.159 119.201 120.200 0.266 0.000 2.320 413 E HA 0.790 5.141 4.350 0.000 0.000 0.264 413 E C -0.329 176.455 176.600 0.307 0.000 0.923 413 E CA -0.184 56.369 56.400 0.256 0.000 0.796 413 E CB 2.192 32.049 29.700 0.262 0.000 1.262 413 E HN 1.289 nan 8.360 nan 0.000 0.428 414 S N 0.063 115.936 115.700 0.289 0.000 2.618 414 S HA 0.841 5.312 4.470 0.000 0.000 0.277 414 S C -0.365 174.318 174.600 0.137 0.000 1.138 414 S CA -0.515 57.830 58.200 0.242 0.000 0.844 414 S CB 1.584 65.034 63.200 0.416 0.000 1.127 414 S HN 0.842 nan 8.310 nan 0.000 0.474 415 G N 0.350 109.061 108.800 -0.147 0.000 2.571 415 G HA2 0.696 4.656 3.960 0.000 0.000 0.304 415 G HA3 0.696 4.656 3.960 0.000 0.000 0.304 415 G C -1.720 172.808 174.900 -0.619 0.000 1.314 415 G CA -0.610 44.351 45.100 -0.231 0.000 0.975 415 G HN 0.736 nan 8.290 nan 0.000 0.485 416 H N 1.233 120.134 119.070 -0.282 0.000 2.934 416 H HA 0.255 4.811 4.556 0.000 0.000 0.340 416 H C -1.289 174.030 175.328 -0.015 0.000 1.008 416 H CA -0.613 55.425 56.048 -0.015 0.000 1.317 416 H CB 2.681 32.504 29.762 0.102 0.000 1.670 416 H HN 0.433 nan 8.280 nan 0.000 0.516 417 D N 3.757 124.281 120.400 0.205 0.000 2.217 417 D HA 0.381 5.021 4.640 0.000 0.000 0.243 417 D C 0.200 176.625 176.300 0.207 0.000 1.054 417 D CA -0.325 53.787 54.000 0.186 0.000 0.838 417 D CB 2.451 43.363 40.800 0.186 0.000 1.162 417 D HN 0.391 nan 8.370 nan 0.000 0.472 418 I N 1.992 122.596 120.570 0.057 0.000 2.418 418 I HA 0.169 4.339 4.170 0.000 0.000 0.287 418 I C 0.336 176.438 176.117 -0.025 0.000 1.008 418 I CA -0.698 60.565 61.300 -0.062 0.000 1.104 418 I CB 1.593 39.423 38.000 -0.284 0.000 1.264 418 I HN -0.092 nan 8.210 nan 0.000 0.438 419 K N 6.684 127.087 120.400 0.006 0.000 2.298 419 K HA 0.613 4.934 4.320 0.000 0.000 0.280 419 K C -0.870 175.744 176.600 0.022 0.000 1.032 419 K CA -0.027 56.279 56.287 0.033 0.000 0.958 419 K CB 1.079 33.608 32.500 0.048 0.000 0.978 419 K HN 0.449 nan 8.250 nan 0.000 0.472 420 I N 1.295 121.901 120.570 0.060 0.000 2.607 420 I HA 0.281 4.451 4.170 0.000 0.000 0.290 420 I C -0.271 175.930 176.117 0.141 0.000 1.129 420 I CA -0.468 60.878 61.300 0.078 0.000 1.042 420 I CB 2.446 40.468 38.000 0.036 0.000 1.242 420 I HN 0.589 nan 8.210 nan 0.000 0.421 421 T N 3.288 117.943 114.554 0.170 0.000 2.711 421 T HA 0.871 5.221 4.350 0.000 0.000 0.302 421 T C -1.986 172.822 174.700 0.181 0.000 1.373 421 T CA -0.379 61.827 62.100 0.177 0.000 1.000 421 T CB 1.869 70.838 68.868 0.167 0.000 1.483 421 T HN 0.769 nan 8.240 nan 0.000 0.499 422 A N 0.422 123.309 122.820 0.111 0.000 2.539 422 A HA 0.666 4.986 4.320 0.000 0.000 0.296 422 A C 0.858 178.449 177.584 0.011 0.000 1.073 422 A CA 0.094 52.142 52.037 0.018 0.000 0.700 422 A CB 1.319 20.239 19.000 -0.133 0.000 1.296 422 A HN 0.973 nan 8.150 nan 0.000 0.405 423 E N 0.782 120.974 120.200 -0.013 0.000 2.160 423 E HA -0.214 4.136 4.350 0.000 0.000 0.195 423 E C 0.787 177.384 176.600 -0.006 0.000 0.991 423 E CA 1.945 58.344 56.400 -0.001 0.000 0.810 423 E CB 0.033 29.729 29.700 -0.007 0.000 0.742 423 E HN 0.561 nan 8.360 nan 0.000 0.466 424 N N 0.261 118.946 118.700 -0.024 0.000 2.946 424 N HA -0.044 4.696 4.740 0.000 0.000 0.245 424 N C -0.542 174.952 175.510 -0.027 0.000 1.492 424 N CA 1.299 54.336 53.050 -0.021 0.000 1.365 424 N CB 0.413 38.885 38.487 -0.026 0.000 0.872 424 N HN 0.168 nan 8.380 nan 0.000 0.966 425 T N 0.828 115.357 114.554 -0.042 0.000 2.860 425 T HA 0.431 4.781 4.350 0.000 0.000 0.299 425 T C -2.495 172.186 174.700 -0.033 0.000 1.045 425 T CA -1.148 60.925 62.100 -0.046 0.000 1.071 425 T CB 0.735 69.567 68.868 -0.060 0.000 0.985 425 T HN 0.227 nan 8.240 nan 0.000 0.537 426 P HA 0.245 nan 4.420 nan 0.000 0.264 426 P C -0.741 176.665 177.300 0.177 0.000 1.229 426 P CA -0.043 63.084 63.100 0.046 0.000 0.780 426 P CB 0.071 31.719 31.700 -0.087 0.000 0.808 427 L N 6.782 128.128 121.223 0.206 0.000 2.295 427 L HA 0.451 4.792 4.340 0.000 0.000 0.285 427 L C -1.838 175.260 176.870 0.381 0.000 1.035 427 L CA -2.419 52.566 54.840 0.241 0.000 0.806 427 L CB 2.145 44.131 42.059 -0.122 0.000 1.214 427 L HN 0.147 nan 8.230 nan 0.000 0.426 428 P HA 0.207 nan 4.420 nan 0.000 0.276 428 P C -1.076 176.255 177.300 0.052 0.000 1.244 428 P CA -0.390 62.647 63.100 -0.105 0.000 0.801 428 P CB 1.722 33.267 31.700 -0.259 0.000 1.006 429 I N 1.669 122.190 120.570 -0.081 0.000 2.382 429 I HA 0.183 4.353 4.170 0.000 0.000 0.285 429 I C 1.444 177.495 176.117 -0.110 0.000 1.007 429 I CA -0.823 60.421 61.300 -0.093 0.000 1.142 429 I CB 0.630 38.572 38.000 -0.096 0.000 1.289 429 I HN 0.429 nan 8.210 nan 0.000 0.453 430 A N 4.824 127.601 122.820 -0.072 0.000 1.968 430 A HA 0.445 4.766 4.320 0.000 0.000 0.217 430 A C 1.132 178.690 177.584 -0.043 0.000 1.169 430 A CA 1.346 53.377 52.037 -0.011 0.000 0.638 430 A CB -0.044 19.004 19.000 0.080 0.000 0.812 430 A HN 0.909 nan 8.150 nan 0.000 0.446 431 G N -2.878 105.849 108.800 -0.123 0.000 2.367 431 G HA2 0.442 4.402 3.960 0.000 0.000 0.272 431 G HA3 0.442 4.402 3.960 0.000 0.000 0.272 431 G C -1.294 173.437 174.900 -0.281 0.000 1.271 431 G CA 0.207 45.087 45.100 -0.366 0.000 0.893 431 G HN 1.310 nan 8.290 nan 0.000 0.485 432 V N -0.423 119.238 119.914 -0.421 0.000 3.048 432 V HA 0.760 4.880 4.120 0.000 0.000 0.303 432 V C -1.426 174.602 176.094 -0.110 0.000 1.214 432 V CA -0.863 61.313 62.300 -0.207 0.000 0.984 432 V CB 1.845 33.535 31.823 -0.221 0.000 1.054 432 V HN 0.855 nan 8.190 nan 0.000 0.430 433 L N 6.404 127.634 121.223 0.012 0.000 2.272 433 L HA 0.620 4.960 4.340 0.000 0.000 0.289 433 L C -0.751 176.134 176.870 0.026 0.000 1.032 433 L CA -0.335 54.553 54.840 0.079 0.000 0.810 433 L CB 1.402 43.508 42.059 0.078 0.000 1.205 433 L HN 0.485 nan 8.230 nan 0.000 0.422 434 L N 5.438 126.690 121.223 0.048 0.000 2.362 434 L HA 0.616 4.956 4.340 0.000 0.000 0.271 434 L C -2.297 174.636 176.870 0.106 0.000 1.002 434 L CA -1.979 52.912 54.840 0.086 0.000 0.818 434 L CB 2.488 44.586 42.059 0.065 0.000 1.298 434 L HN 0.353 nan 8.230 nan 0.000 0.420 435 P HA 0.190 nan 4.420 nan 0.000 0.275 435 P C -1.014 176.274 177.300 -0.020 0.000 1.227 435 P CA -0.154 62.964 63.100 0.030 0.000 0.781 435 P CB 1.268 32.965 31.700 -0.004 0.000 0.906 436 T N 0.327 114.871 114.554 -0.017 0.000 2.909 436 T HA 0.736 5.086 4.350 0.000 0.000 0.299 436 T C -0.306 174.365 174.700 -0.048 0.000 1.073 436 T CA -0.727 61.357 62.100 -0.027 0.000 0.999 436 T CB 1.152 70.035 68.868 0.024 0.000 1.098 436 T HN 0.270 nan 8.240 nan 0.000 0.477 437 I N 2.296 122.822 120.570 -0.073 0.000 2.500 437 I HA 0.346 4.517 4.170 0.000 0.000 0.286 437 I C -2.783 173.303 176.117 -0.051 0.000 1.063 437 I CA -2.665 58.598 61.300 -0.062 0.000 1.062 437 I CB 2.726 40.672 38.000 -0.091 0.000 1.223 437 I HN 0.365 nan 8.210 nan 0.000 0.435 438 P HA 0.096 nan 4.420 nan 0.000 0.264 438 P C 0.941 178.223 177.300 -0.031 0.000 1.193 438 P CA 0.879 63.968 63.100 -0.018 0.000 0.763 438 P CB 0.785 32.481 31.700 -0.007 0.000 0.810 439 G N 3.509 112.294 108.800 -0.025 0.000 2.708 439 G HA2 -0.372 3.588 3.960 0.000 0.000 0.229 439 G HA3 -0.372 3.588 3.960 0.000 0.000 0.229 439 G C 1.149 175.988 174.900 -0.103 0.000 1.236 439 G CA 0.434 45.507 45.100 -0.044 0.000 0.749 439 G HN 0.532 nan 8.290 nan 0.000 0.515 440 K N -0.516 119.815 120.400 -0.115 0.000 2.365 440 K HA 0.473 4.794 4.320 0.000 0.000 0.197 440 K C 0.365 176.827 176.600 -0.230 0.000 1.042 440 K CA 0.914 57.097 56.287 -0.173 0.000 0.987 440 K CB 0.475 32.894 32.500 -0.136 0.000 0.779 440 K HN 0.437 nan 8.250 nan 0.000 0.484 441 L N 1.525 122.634 121.223 -0.190 0.000 2.348 441 L HA 0.170 4.510 4.340 0.000 0.000 0.263 441 L C -2.018 174.794 176.870 -0.096 0.000 1.434 441 L CA -0.166 54.522 54.840 -0.255 0.000 0.801 441 L CB 0.753 42.556 42.059 -0.427 0.000 0.954 441 L HN -0.109 nan 8.230 nan 0.000 0.521 442 D N 0.861 121.277 120.400 0.026 0.000 2.294 442 D HA 0.431 5.071 4.640 0.000 0.000 0.250 442 D C -0.304 176.148 176.300 0.253 0.000 1.058 442 D CA -0.227 53.847 54.000 0.122 0.000 0.950 442 D CB 2.828 43.702 40.800 0.124 0.000 1.158 442 D HN 0.085 nan 8.370 nan 0.000 0.453 443 V N 2.699 122.722 119.914 0.182 0.000 2.406 443 V HA 0.038 4.158 4.120 0.000 0.000 0.272 443 V C 0.605 176.729 176.094 0.049 0.000 1.043 443 V CA -0.675 61.686 62.300 0.100 0.000 0.915 443 V CB 0.983 32.814 31.823 0.013 0.000 0.988 443 V HN 0.396 nan 8.190 nan 0.000 0.466 444 N N 5.017 123.738 118.700 0.034 0.000 2.415 444 N HA 0.133 4.873 4.740 0.000 0.000 0.250 444 N C 0.912 176.414 175.510 -0.013 0.000 1.127 444 N CA -0.000 53.061 53.050 0.019 0.000 0.945 444 N CB 0.691 39.205 38.487 0.046 0.000 1.196 444 N HN 0.567 nan 8.380 nan 0.000 0.499 445 K N 1.237 121.627 120.400 -0.017 0.000 2.515 445 K HA 0.016 4.337 4.320 0.000 0.000 0.196 445 K C 1.086 177.684 176.600 -0.003 0.000 1.038 445 K CA 0.511 56.785 56.287 -0.021 0.000 0.967 445 K CB 0.336 32.822 32.500 -0.023 0.000 0.780 445 K HN 0.410 nan 8.250 nan 0.000 0.483 446 S N 0.960 116.663 115.700 0.005 0.000 2.421 446 S HA 0.014 4.484 4.470 0.000 0.000 0.224 446 S C 1.511 176.145 174.600 0.056 0.000 1.035 446 S CA 0.767 58.977 58.200 0.016 0.000 0.953 446 S CB 0.168 63.370 63.200 0.003 0.000 0.810 446 S HN 0.253 nan 8.310 nan 0.000 0.497 447 K N 0.846 121.293 120.400 0.078 0.000 2.361 447 K HA 0.150 4.471 4.320 0.000 0.000 0.196 447 K C 0.069 176.828 176.600 0.265 0.000 1.039 447 K CA 0.400 56.783 56.287 0.161 0.000 1.001 447 K CB 0.204 32.789 32.500 0.141 0.000 0.795 447 K HN 0.127 nan 8.250 nan 0.000 0.495 448 T N 1.665 116.284 114.554 0.107 0.000 2.869 448 T HA 0.182 4.532 4.350 0.000 0.000 0.295 448 T C -0.521 174.195 174.700 0.028 0.000 0.987 448 T CA -0.247 61.838 62.100 -0.025 0.000 1.109 448 T CB 0.610 69.399 68.868 -0.132 0.000 0.932 448 T HN 0.428 nan 8.240 nan 0.000 0.518 449 H N 0.246 119.326 119.070 0.018 0.000 2.887 449 H HA 0.675 5.231 4.556 0.000 0.000 0.290 449 H C -1.616 173.711 175.328 -0.003 0.000 1.429 449 H CA -1.109 54.936 56.048 -0.006 0.000 1.137 449 H CB 0.674 30.437 29.762 0.001 0.000 1.824 449 H HN 0.555 nan 8.280 nan 0.000 0.520 450 I N 0.931 121.556 120.570 0.091 0.000 2.499 450 I HA 0.505 4.675 4.170 0.000 0.000 0.288 450 I C -0.977 175.243 176.117 0.172 0.000 1.048 450 I CA -0.512 60.818 61.300 0.049 0.000 1.062 450 I CB 1.808 39.794 38.000 -0.023 0.000 1.238 450 I HN 0.674 nan 8.210 nan 0.000 0.426 451 S N 6.322 122.129 115.700 0.178 0.000 2.422 451 S HA 0.557 5.027 4.470 0.000 0.000 0.308 451 S C -0.815 173.829 174.600 0.073 0.000 1.097 451 S CA -0.506 57.779 58.200 0.142 0.000 1.099 451 S CB 0.765 64.069 63.200 0.173 0.000 0.976 451 S HN 0.409 nan 8.310 nan 0.000 0.471 452 V N 6.615 126.550 119.914 0.035 0.000 2.311 452 V HA 0.386 4.506 4.120 0.000 0.000 0.275 452 V C 0.069 176.132 176.094 -0.051 0.000 1.022 452 V CA -0.865 61.433 62.300 -0.003 0.000 0.830 452 V CB 0.526 32.357 31.823 0.012 0.000 1.012 452 V HN 1.009 nan 8.190 nan 0.000 0.452 453 N N 4.196 122.814 118.700 -0.137 0.000 2.721 453 N HA -0.223 4.517 4.740 0.000 0.000 0.249 453 N C 1.234 176.717 175.510 -0.044 0.000 1.072 453 N CA 1.775 54.725 53.050 -0.168 0.000 0.710 453 N CB -1.160 37.226 38.487 -0.168 0.000 0.993 453 N HN 1.421 nan 8.380 nan 0.000 0.547 454 G N -0.988 107.812 108.800 -0.000 0.000 2.217 454 G HA2 -0.382 3.579 3.960 0.000 0.000 0.246 454 G HA3 -0.382 3.579 3.960 0.000 0.000 0.246 454 G C 0.106 175.004 174.900 -0.004 0.000 0.990 454 G CA 0.338 45.445 45.100 0.011 0.000 0.627 454 G HN 0.642 nan 8.290 nan 0.000 0.522 455 R N 1.181 121.677 120.500 -0.006 0.000 2.288 455 R HA 0.401 4.741 4.340 0.000 0.000 0.330 455 R C 0.234 176.534 176.300 -0.001 0.000 1.069 455 R CA -0.199 55.895 56.100 -0.008 0.000 0.941 455 R CB 0.174 30.472 30.300 -0.004 0.000 0.998 455 R HN 0.260 nan 8.270 nan 0.000 0.452 456 K N 5.676 126.057 120.400 -0.031 0.000 2.276 456 K HA 0.228 4.548 4.320 0.000 0.000 0.285 456 K C -0.764 175.824 176.600 -0.019 0.000 1.062 456 K CA -0.215 56.040 56.287 -0.052 0.000 0.918 456 K CB 0.611 32.985 32.500 -0.209 0.000 1.055 456 K HN 0.536 nan 8.250 nan 0.000 0.477 457 I N 5.225 125.820 120.570 0.042 0.000 2.418 457 I HA 0.344 4.514 4.170 0.000 0.000 0.287 457 I C 0.393 176.547 176.117 0.063 0.000 1.008 457 I CA -0.996 60.323 61.300 0.032 0.000 1.104 457 I CB 1.585 39.597 38.000 0.021 0.000 1.264 457 I HN 0.524 nan 8.210 nan 0.000 0.438 458 R N 5.743 126.263 120.500 0.033 0.000 2.583 458 R HA 0.598 4.938 4.340 0.000 0.000 0.268 458 R C -0.404 175.892 176.300 -0.006 0.000 1.101 458 R CA -0.463 55.658 56.100 0.035 0.000 1.180 458 R CB 0.973 31.280 30.300 0.011 0.000 1.128 458 R HN 0.508 nan 8.270 nan 0.000 0.568 459 M N 0.947 120.531 119.600 -0.026 0.000 2.716 459 M HA 0.481 4.961 4.480 0.000 0.000 0.307 459 M C -0.450 175.811 176.300 -0.065 0.000 1.223 459 M CA -0.789 54.468 55.300 -0.071 0.000 0.871 459 M CB 1.916 34.450 32.600 -0.111 0.000 1.739 459 M HN 0.335 nan 8.290 nan 0.000 0.475 460 R N 0.196 120.645 120.500 -0.085 0.000 2.409 460 R HA 0.648 4.988 4.340 0.000 0.000 0.313 460 R C -1.393 174.858 176.300 -0.082 0.000 0.953 460 R CA -0.469 55.595 56.100 -0.060 0.000 0.849 460 R CB 1.384 31.660 30.300 -0.041 0.000 1.171 460 R HN 0.652 nan 8.270 nan 0.000 0.458 461 c N 2.275 120.841 118.600 -0.057 0.000 2.435 461 c HA 0.641 5.211 4.570 0.000 0.000 0.333 461 c C -0.052 174.040 174.090 0.005 0.000 1.202 461 c CA -0.959 55.338 56.329 -0.053 0.000 1.830 461 c CB 1.181 43.659 42.510 -0.054 0.000 2.326 461 c HN 0.867 nan 8.230 nan 0.000 0.507 462 R N 1.483 122.014 120.500 0.051 0.000 2.686 462 R HA 0.777 5.118 4.340 0.000 0.000 0.283 462 R C -0.601 175.748 176.300 0.082 0.000 0.978 462 R CA -0.423 55.722 56.100 0.074 0.000 0.897 462 R CB 1.125 31.490 30.300 0.109 0.000 1.192 462 R HN 0.753 nan 8.270 nan 0.000 0.457 463 A N 3.264 126.116 122.820 0.054 0.000 2.448 463 A HA 0.439 4.759 4.320 0.000 0.000 0.239 463 A C 0.090 177.701 177.584 0.045 0.000 1.080 463 A CA 0.124 52.188 52.037 0.045 0.000 0.779 463 A CB 0.172 19.189 19.000 0.029 0.000 1.026 463 A HN 0.606 nan 8.150 nan 0.000 0.499 464 I N -0.770 119.821 120.570 0.035 0.000 3.458 464 I HA 0.346 4.517 4.170 0.000 0.000 0.316 464 I C -1.024 175.100 176.117 0.012 0.000 1.202 464 I CA -0.588 60.722 61.300 0.017 0.000 0.929 464 I CB 1.618 39.630 38.000 0.021 0.000 1.340 464 I HN 0.653 nan 8.210 nan 0.000 0.481 465 D N 0.568 120.970 120.400 0.003 0.000 2.198 465 D HA 0.538 5.178 4.640 0.000 0.000 0.247 465 D C 0.562 176.865 176.300 0.005 0.000 1.010 465 D CA -0.030 53.972 54.000 0.003 0.000 0.880 465 D CB 2.306 43.105 40.800 -0.002 0.000 1.209 465 D HN 0.876 nan 8.370 nan 0.000 0.451 466 G N 1.289 110.094 108.800 0.009 0.000 2.154 466 G HA2 -0.228 3.732 3.960 0.000 0.000 0.186 466 G HA3 -0.228 3.732 3.960 0.000 0.000 0.186 466 G C -0.149 174.762 174.900 0.019 0.000 1.000 466 G CA -0.157 44.951 45.100 0.012 0.000 0.664 466 G HN 0.640 nan 8.290 nan 0.000 0.513 467 D N -1.728 118.683 120.400 0.017 0.000 2.828 467 D HA -0.037 4.603 4.640 0.000 0.000 0.241 467 D C 0.025 176.342 176.300 0.028 0.000 1.142 467 D CA 1.295 55.305 54.000 0.017 0.000 0.755 467 D CB -0.953 39.853 40.800 0.010 0.000 1.014 467 D HN 0.899 nan 8.370 nan 0.000 0.420 468 V N 0.385 120.319 119.914 0.034 0.000 2.577 468 V HA 0.648 4.768 4.120 0.000 0.000 0.303 468 V C 0.325 176.455 176.094 0.061 0.000 1.042 468 V CA -0.577 61.753 62.300 0.050 0.000 0.872 468 V CB 2.262 34.112 31.823 0.045 0.000 0.998 468 V HN 0.266 nan 8.190 nan 0.000 0.423 469 T N 4.290 118.887 114.554 0.072 0.000 2.859 469 T HA 0.670 5.020 4.350 0.000 0.000 0.281 469 T C -1.239 173.538 174.700 0.129 0.000 1.005 469 T CA -0.323 61.825 62.100 0.081 0.000 1.025 469 T CB 0.800 69.697 68.868 0.049 0.000 0.977 469 T HN 0.442 nan 8.240 nan 0.000 0.458 470 F N 4.892 124.827 119.950 -0.025 0.000 2.402 470 F HA 0.616 5.143 4.527 0.000 0.000 0.355 470 F C -0.745 175.031 175.800 -0.040 0.000 1.123 470 F CA -1.218 56.759 58.000 -0.038 0.000 1.021 470 F CB 0.444 39.421 39.000 -0.038 0.000 1.160 470 F HN 0.598 nan 8.300 nan 0.000 0.451 471 c N 6.558 124.795 118.600 -0.605 0.000 2.329 471 c HA 0.658 5.229 4.570 0.000 0.000 0.329 471 c C -0.043 173.587 174.090 -0.766 0.000 1.275 471 c CA -0.832 55.186 56.329 -0.519 0.000 1.726 471 c CB 0.885 43.207 42.510 -0.313 0.000 2.291 471 c HN 0.786 nan 8.230 nan 0.000 0.514 472 R N 3.211 123.413 120.500 -0.497 0.000 2.711 472 R HA 0.508 4.849 4.340 0.000 0.000 0.284 472 R C -2.711 173.471 176.300 -0.197 0.000 0.968 472 R CA -1.497 54.385 56.100 -0.364 0.000 0.924 472 R CB 1.812 31.986 30.300 -0.210 0.000 1.162 472 R HN 0.500 nan 8.270 nan 0.000 0.465 473 P HA 0.045 nan 4.420 nan 0.000 0.271 473 P C -0.229 177.033 177.300 -0.063 0.000 1.216 473 P CA -0.117 62.925 63.100 -0.096 0.000 0.771 473 P CB 1.082 32.730 31.700 -0.086 0.000 0.864 474 K N 2.081 122.455 120.400 -0.043 0.000 2.032 474 K HA -0.077 4.243 4.320 0.000 0.000 0.209 474 K C 1.019 177.609 176.600 -0.018 0.000 1.048 474 K CA 1.605 57.876 56.287 -0.026 0.000 0.927 474 K CB -0.347 32.143 32.500 -0.017 0.000 0.712 474 K HN 0.653 nan 8.250 nan 0.000 0.441 475 S N -0.222 115.469 115.700 -0.014 0.000 2.664 475 S HA 0.562 5.032 4.470 0.000 0.000 0.304 475 S C -2.818 171.776 174.600 -0.010 0.000 1.099 475 S CA -1.952 56.247 58.200 -0.002 0.000 1.003 475 S CB 1.599 64.806 63.200 0.012 0.000 1.092 475 S HN -0.160 nan 8.310 nan 0.000 0.525 476 P HA 0.222 nan 4.420 nan 0.000 0.263 476 P C -1.140 176.145 177.300 -0.025 0.000 1.195 476 P CA -0.198 62.889 63.100 -0.021 0.000 0.762 476 P CB 0.233 31.976 31.700 0.072 0.000 0.799 477 V N 5.818 125.652 119.914 -0.133 0.000 2.370 477 V HA 0.310 4.430 4.120 0.000 0.000 0.279 477 V C -0.434 175.541 176.094 -0.198 0.000 1.029 477 V CA -0.226 62.023 62.300 -0.086 0.000 0.870 477 V CB 0.036 31.820 31.823 -0.065 0.000 0.984 477 V HN 0.421 nan 8.190 nan 0.000 0.451 478 Y N 3.329 123.657 120.300 0.046 0.000 2.462 478 Y HA 0.731 5.282 4.550 0.000 0.000 0.346 478 Y C 0.079 176.013 175.900 0.057 0.000 0.976 478 Y CA -0.895 57.244 58.100 0.063 0.000 1.044 478 Y CB 2.366 40.849 38.460 0.039 0.000 1.230 478 Y HN 0.532 nan 8.280 nan 0.000 0.455 479 V N -0.224 119.833 119.914 0.238 0.000 3.074 479 V HA 1.127 5.248 4.120 0.000 0.000 0.314 479 V C -0.199 175.969 176.094 0.123 0.000 1.117 479 V CA -0.363 62.033 62.300 0.160 0.000 1.014 479 V CB 1.551 33.479 31.823 0.175 0.000 1.057 479 V HN 1.052 nan 8.190 nan 0.000 0.438 480 G N 0.663 109.514 108.800 0.085 0.000 2.323 480 G HA2 0.181 4.141 3.960 0.000 0.000 0.291 480 G HA3 0.181 4.141 3.960 0.000 0.000 0.291 480 G C -1.301 173.628 174.900 0.049 0.000 1.278 480 G CA -0.536 44.591 45.100 0.046 0.000 0.860 480 G HN 1.032 nan 8.290 nan 0.000 0.504 481 N N 0.853 119.571 118.700 0.030 0.000 2.417 481 N HA 0.386 5.126 4.740 0.000 0.000 0.272 481 N C 1.396 176.931 175.510 0.043 0.000 1.304 481 N CA 2.104 55.177 53.050 0.038 0.000 0.906 481 N CB 0.300 38.798 38.487 0.019 0.000 1.135 481 N HN 2.078 nan 8.380 nan 0.000 0.483 482 G N 1.931 110.777 108.800 0.076 0.000 2.195 482 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 482 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 482 G C -0.400 174.510 174.900 0.017 0.000 0.984 482 G CA 0.303 45.441 45.100 0.064 0.000 0.633 482 G HN 0.609 nan 8.290 nan 0.000 0.525 483 V N 2.263 122.184 119.914 0.012 0.000 2.447 483 V HA 0.678 4.798 4.120 0.000 0.000 0.292 483 V C -0.131 175.934 176.094 -0.049 0.000 1.021 483 V CA -0.452 61.799 62.300 -0.082 0.000 0.850 483 V CB 1.260 33.072 31.823 -0.017 0.000 1.005 483 V HN 0.704 nan 8.190 nan 0.000 0.426 484 H N 2.431 121.535 119.070 0.056 0.000 2.797 484 H HA 0.967 5.523 4.556 0.000 0.000 0.372 484 H C -0.412 174.950 175.328 0.057 0.000 1.168 484 H CA -0.695 55.388 56.048 0.059 0.000 1.163 484 H CB 1.986 31.778 29.762 0.051 0.000 1.778 484 H HN 0.753 nan 8.280 nan 0.000 0.551 485 A N 1.360 124.282 122.820 0.169 0.000 2.413 485 A HA 0.557 4.878 4.320 0.000 0.000 0.307 485 A C -1.082 176.573 177.584 0.118 0.000 1.087 485 A CA -0.901 51.202 52.037 0.110 0.000 0.750 485 A CB 1.371 20.409 19.000 0.063 0.000 1.296 485 A HN 0.828 nan 8.150 nan 0.000 0.423 486 N N 0.413 119.172 118.700 0.099 0.000 2.399 486 N HA 0.499 5.239 4.740 0.000 0.000 0.280 486 N C -1.385 174.140 175.510 0.025 0.000 1.008 486 N CA -0.408 52.690 53.050 0.079 0.000 0.894 486 N CB 1.299 39.852 38.487 0.110 0.000 1.273 486 N HN 0.613 nan 8.380 nan 0.000 0.486 487 L N 3.848 125.055 121.223 -0.027 0.000 2.257 487 L HA 0.445 4.785 4.340 0.000 0.000 0.290 487 L C -1.035 175.774 176.870 -0.102 0.000 1.044 487 L CA -0.439 54.341 54.840 -0.099 0.000 0.810 487 L CB 0.267 42.242 42.059 -0.140 0.000 1.193 487 L HN 0.713 nan 8.230 nan 0.000 0.425 488 H N 3.973 122.848 119.070 -0.326 0.000 2.581 488 H HA 0.598 5.154 4.556 0.000 0.000 0.308 488 H C -1.325 173.815 175.328 -0.314 0.000 1.040 488 H CA -0.574 55.287 56.048 -0.312 0.000 1.231 488 H CB 1.143 30.602 29.762 -0.505 0.000 1.396 488 H HN 0.480 nan 8.280 nan 0.000 0.467 489 V N 4.598 124.164 119.914 -0.581 0.000 2.370 489 V HA 0.585 4.705 4.120 0.000 0.000 0.279 489 V C 0.194 175.907 176.094 -0.634 0.000 1.029 489 V CA -0.461 61.498 62.300 -0.569 0.000 0.870 489 V CB 0.993 32.476 31.823 -0.566 0.000 0.984 489 V HN 0.976 nan 8.190 nan 0.000 0.451 490 A N 5.524 128.068 122.820 -0.461 0.000 2.258 490 A HA 0.840 5.160 4.320 0.000 0.000 0.316 490 A C -0.951 176.507 177.584 -0.210 0.000 1.279 490 A CA -0.299 51.616 52.037 -0.203 0.000 0.876 490 A CB 0.254 19.262 19.000 0.013 0.000 1.170 490 A HN 0.575 nan 8.150 nan 0.000 0.520 491 F N 1.823 121.820 119.950 0.079 0.000 2.422 491 F HA 0.415 4.942 4.527 0.000 0.000 0.333 491 F C 0.691 176.536 175.800 0.076 0.000 1.095 491 F CA -0.097 57.920 58.000 0.029 0.000 1.038 491 F CB 1.446 40.412 39.000 -0.056 0.000 1.156 491 F HN 0.642 nan 8.300 nan 0.000 0.483 492 H N 3.341 122.516 119.070 0.174 0.000 2.538 492 H HA 0.543 5.100 4.556 0.000 0.000 0.353 492 H C -1.095 174.222 175.328 -0.018 0.000 1.109 492 H CA -0.974 55.114 56.048 0.068 0.000 1.192 492 H CB 1.308 31.102 29.762 0.053 0.000 1.555 492 H HN 0.668 nan 8.280 nan 0.000 0.518 493 R N 2.613 122.668 120.500 -0.742 0.000 2.337 493 R HA 0.159 4.499 4.340 0.000 0.000 0.319 493 R C 0.799 176.771 176.300 -0.547 0.000 0.954 493 R CA -0.450 55.314 56.100 -0.560 0.000 0.840 493 R CB 1.331 31.279 30.300 -0.587 0.000 1.164 493 R HN 0.614 nan 8.270 nan 0.000 0.472 494 S N 0.066 115.610 115.700 -0.261 0.000 2.548 494 S HA 0.010 4.481 4.470 0.000 0.000 0.215 494 S C 0.806 175.359 174.600 -0.080 0.000 0.976 494 S CA -0.254 57.897 58.200 -0.082 0.000 0.908 494 S CB 0.372 63.601 63.200 0.050 0.000 0.781 494 S HN 0.406 nan 8.310 nan 0.000 0.519 495 S N 0.938 116.564 115.700 -0.123 0.000 2.566 495 S HA 0.558 5.029 4.470 0.000 0.000 0.298 495 S C 0.578 175.105 174.600 -0.121 0.000 1.083 495 S CA -0.147 57.999 58.200 -0.090 0.000 0.978 495 S CB 1.804 64.957 63.200 -0.078 0.000 1.073 495 S HN 0.346 nan 8.310 nan 0.000 0.491 496 S N 1.741 117.399 115.700 -0.070 0.000 2.540 496 S HA 0.283 4.754 4.470 0.000 0.000 0.218 496 S C 0.068 174.647 174.600 -0.036 0.000 0.977 496 S CA -0.405 57.767 58.200 -0.047 0.000 0.918 496 S CB -0.136 63.069 63.200 0.008 0.000 0.806 496 S HN 0.688 nan 8.310 nan 0.000 0.496 497 E N 2.675 122.847 120.200 -0.048 0.000 2.360 497 E HA 0.243 4.594 4.350 0.000 0.000 0.269 497 E C -0.353 176.223 176.600 -0.041 0.000 1.022 497 E CA 0.048 56.430 56.400 -0.031 0.000 0.887 497 E CB 0.698 30.381 29.700 -0.028 0.000 0.990 497 E HN 0.439 nan 8.360 nan 0.000 0.426 498 K N 2.284 122.678 120.400 -0.011 0.000 2.401 498 K HA 0.177 4.498 4.320 0.000 0.000 0.278 498 K C 0.488 177.087 176.600 -0.002 0.000 1.018 498 K CA -0.182 56.099 56.287 -0.010 0.000 0.981 498 K CB 0.546 33.056 32.500 0.017 0.000 0.933 498 K HN 0.380 nan 8.250 nan 0.000 0.477 499 I N 2.541 123.091 120.570 -0.033 0.000 2.710 499 I HA -0.097 4.073 4.170 0.000 0.000 0.286 499 I C 0.483 176.613 176.117 0.022 0.000 1.181 499 I CA 0.391 61.674 61.300 -0.028 0.000 1.430 499 I CB 0.111 38.062 38.000 -0.082 0.000 1.367 499 I HN 0.568 nan 8.210 nan 0.000 0.577 500 H N 3.821 122.871 119.070 -0.032 0.000 2.492 500 H HA 0.157 4.714 4.556 0.000 0.000 0.345 500 H C 1.136 176.459 175.328 -0.008 0.000 1.136 500 H CA -0.176 55.862 56.048 -0.016 0.000 1.202 500 H CB 1.641 31.394 29.762 -0.015 0.000 1.524 500 H HN 0.629 nan 8.280 nan 0.000 0.506 501 S N 3.028 118.500 115.700 -0.381 0.000 2.407 501 S HA -0.264 4.206 4.470 0.000 0.000 0.235 501 S C 1.431 176.043 174.600 0.020 0.000 1.036 501 S CA 1.842 59.944 58.200 -0.164 0.000 1.013 501 S CB -0.251 62.813 63.200 -0.226 0.000 0.820 501 S HN 0.748 nan 8.310 nan 0.000 0.476 502 N N 1.879 120.712 118.700 0.222 0.000 2.188 502 N HA -0.033 4.707 4.740 0.000 0.000 0.184 502 N C 1.678 177.255 175.510 0.111 0.000 1.018 502 N CA 1.661 54.836 53.050 0.207 0.000 0.858 502 N CB -0.479 38.174 38.487 0.277 0.000 0.989 502 N HN 0.727 nan 8.380 nan 0.000 0.426 503 E N -0.412 119.855 120.200 0.112 0.000 2.347 503 E HA -0.030 4.320 4.350 0.000 0.000 0.196 503 E C 0.009 176.628 176.600 0.031 0.000 1.008 503 E CA 0.168 56.600 56.400 0.054 0.000 0.852 503 E CB 0.317 30.044 29.700 0.045 0.000 0.783 503 E HN 0.211 nan 8.360 nan 0.000 0.505 504 I N 0.265 120.859 120.570 0.039 0.000 2.330 504 I HA 0.037 4.207 4.170 0.000 0.000 0.289 504 I C 0.542 176.691 176.117 0.053 0.000 1.001 504 I CA 0.010 61.339 61.300 0.048 0.000 1.193 504 I CB 1.634 39.675 38.000 0.068 0.000 1.345 504 I HN -0.235 nan 8.210 nan 0.000 0.461 505 S N 3.117 118.848 115.700 0.051 0.000 2.458 505 S HA 0.055 4.525 4.470 0.000 0.000 0.223 505 S C 0.666 175.287 174.600 0.035 0.000 1.019 505 S CA 0.468 58.691 58.200 0.038 0.000 0.937 505 S CB -0.236 62.981 63.200 0.028 0.000 0.788 505 S HN 0.759 nan 8.310 nan 0.000 0.511 506 S N 2.002 117.739 115.700 0.062 0.000 2.593 506 S HA 0.502 4.973 4.470 0.000 0.000 0.297 506 S C -0.417 174.146 174.600 -0.062 0.000 1.112 506 S CA -0.739 57.475 58.200 0.024 0.000 1.043 506 S CB 1.507 64.750 63.200 0.072 0.000 1.054 506 S HN 0.295 nan 8.310 nan 0.000 0.516 507 D N -0.474 119.754 120.400 -0.286 0.000 2.501 507 D HA 0.173 4.814 4.640 0.000 0.000 0.224 507 D C 0.052 175.686 176.300 -1.109 0.000 1.202 507 D CA -0.211 53.355 54.000 -0.724 0.000 0.829 507 D CB -0.161 40.473 40.800 -0.277 0.000 1.023 507 D HN 0.550 nan 8.370 nan 0.000 0.499 508 S N -0.816 114.419 115.700 -0.775 0.000 2.579 508 S HA 0.629 5.099 4.470 0.000 0.000 0.272 508 S C -0.712 173.849 174.600 -0.066 0.000 1.141 508 S CA -0.943 56.902 58.200 -0.591 0.000 0.843 508 S CB 1.450 64.014 63.200 -1.059 0.000 1.122 508 S HN 0.064 nan 8.310 nan 0.000 0.468 509 I N 1.465 122.036 120.570 0.001 0.000 2.396 509 I HA 0.536 4.706 4.170 0.000 0.000 0.292 509 I C 0.776 176.733 176.117 -0.267 0.000 0.999 509 I CA -0.232 61.051 61.300 -0.029 0.000 1.310 509 I CB 1.384 39.358 38.000 -0.044 0.000 1.404 509 I HN 0.940 nan 8.210 nan 0.000 0.496 510 G N 5.999 114.676 108.800 -0.205 0.000 2.415 510 G HA2 0.522 4.482 3.960 0.000 0.000 0.317 510 G HA3 0.522 4.482 3.960 0.000 0.000 0.317 510 G C -0.701 174.060 174.900 -0.231 0.000 1.152 510 G CA -0.297 44.648 45.100 -0.258 0.000 0.956 510 G HN 0.347 nan 8.290 nan 0.000 0.458 511 V N 3.505 123.235 119.914 -0.306 0.000 2.498 511 V HA 0.303 4.424 4.120 0.000 0.000 0.279 511 V C -0.188 175.758 176.094 -0.247 0.000 1.048 511 V CA -0.721 61.418 62.300 -0.269 0.000 0.967 511 V CB 1.399 33.036 31.823 -0.311 0.000 0.988 511 V HN 0.473 nan 8.190 nan 0.000 0.473 512 L N 4.649 125.768 121.223 -0.172 0.000 2.287 512 L HA 0.679 5.019 4.340 0.000 0.000 0.287 512 L C 0.797 177.529 176.870 -0.230 0.000 1.022 512 L CA 0.610 55.361 54.840 -0.148 0.000 0.814 512 L CB 1.074 43.147 42.059 0.023 0.000 1.217 512 L HN 0.760 nan 8.230 nan 0.000 0.420 513 G N 2.179 110.764 108.800 -0.359 0.000 2.504 513 G HA2 0.195 4.155 3.960 0.000 0.000 0.257 513 G HA3 0.195 4.155 3.960 0.000 0.000 0.257 513 G C -0.485 174.331 174.900 -0.140 0.000 1.451 513 G CA -0.304 44.530 45.100 -0.443 0.000 1.059 513 G HN 0.539 nan 8.290 nan 0.000 0.550 514 Y N -1.142 119.249 120.300 0.152 0.000 2.385 514 Y HA 0.430 4.981 4.550 0.000 0.000 0.346 514 Y C 0.510 176.455 175.900 0.075 0.000 1.270 514 Y CA -1.049 57.123 58.100 0.121 0.000 1.472 514 Y CB 0.369 38.925 38.460 0.161 0.000 1.354 514 Y HN 0.527 nan 8.280 nan 0.000 0.611 515 Q N 2.538 122.526 119.800 0.314 0.000 2.256 515 Q HA 0.406 4.746 4.340 0.000 0.000 0.257 515 Q C -1.577 174.577 176.000 0.257 0.000 0.936 515 Q CA -1.041 54.882 55.803 0.199 0.000 0.903 515 Q CB 0.987 29.789 28.738 0.107 0.000 1.263 515 Q HN 0.848 nan 8.270 nan 0.000 0.440 516 K N 1.323 121.831 120.400 0.179 0.000 2.378 516 K HA 0.338 4.658 4.320 0.000 0.000 0.252 516 K C -0.478 176.154 176.600 0.053 0.000 0.931 516 K CA -0.822 55.548 56.287 0.139 0.000 0.794 516 K CB 1.643 34.243 32.500 0.168 0.000 1.181 516 K HN 0.593 nan 8.250 nan 0.000 0.425 517 T N -1.304 113.266 114.554 0.027 0.000 3.419 517 T HA 0.114 4.465 4.350 0.000 0.000 0.228 517 T C 0.260 174.896 174.700 -0.105 0.000 0.939 517 T CA -0.568 61.525 62.100 -0.011 0.000 0.992 517 T CB -0.467 68.415 68.868 0.023 0.000 1.186 517 T HN 0.311 nan 8.240 nan 0.000 0.612 518 V N 2.287 122.148 119.914 -0.087 0.000 2.485 518 V HA 0.138 4.258 4.120 0.000 0.000 0.287 518 V C 0.971 176.947 176.094 -0.197 0.000 1.022 518 V CA 0.776 62.998 62.300 -0.130 0.000 1.067 518 V CB -0.160 31.640 31.823 -0.039 0.000 0.967 518 V HN 0.959 nan 8.190 nan 0.000 0.479 519 D N 2.755 122.925 120.400 -0.382 0.000 2.876 519 D HA -0.206 4.434 4.640 0.000 0.000 0.196 519 D C 0.522 176.658 176.300 -0.274 0.000 1.014 519 D CA 1.253 55.074 54.000 -0.297 0.000 1.012 519 D CB -1.091 39.662 40.800 -0.078 0.000 1.080 519 D HN 1.154 nan 8.370 nan 0.000 0.438 520 H N -2.840 116.241 119.070 0.018 0.000 3.080 520 H HA -0.155 4.401 4.556 0.000 0.000 0.254 520 H C -0.516 174.818 175.328 0.011 0.000 1.179 520 H CA 1.409 57.465 56.048 0.015 0.000 1.144 520 H CB -2.070 27.699 29.762 0.012 0.000 1.261 520 H HN 0.142 nan 8.280 nan 0.000 0.333 521 T N 1.176 115.740 114.554 0.017 0.000 2.864 521 T HA 0.250 4.601 4.350 0.000 0.000 0.310 521 T C 0.166 174.859 174.700 -0.012 0.000 1.040 521 T CA -0.981 61.125 62.100 0.010 0.000 0.977 521 T CB 0.972 69.844 68.868 0.006 0.000 0.976 521 T HN 0.204 nan 8.240 nan 0.000 0.459 522 K N 2.206 122.606 120.400 0.000 0.000 2.473 522 K HA 0.237 4.557 4.320 0.000 0.000 0.277 522 K C -0.322 176.271 176.600 -0.013 0.000 1.052 522 K CA 0.063 56.350 56.287 0.000 0.000 1.114 522 K CB 0.399 32.901 32.500 0.003 0.000 0.869 522 K HN 0.268 nan 8.250 nan 0.000 0.481 523 V N 4.398 124.308 119.914 -0.006 0.000 2.709 523 V HA 0.242 4.362 4.120 0.000 0.000 0.308 523 V C -0.897 175.188 176.094 -0.015 0.000 1.062 523 V CA -0.906 61.384 62.300 -0.018 0.000 0.901 523 V CB 1.904 33.718 31.823 -0.016 0.000 1.003 523 V HN 0.790 nan 8.190 nan 0.000 0.425 524 N N 2.972 121.646 118.700 -0.045 0.000 2.508 524 N HA 0.260 5.000 4.740 0.000 0.000 0.285 524 N C -0.388 175.053 175.510 -0.115 0.000 1.144 524 N CA -0.251 52.756 53.050 -0.072 0.000 0.978 524 N CB 1.745 40.189 38.487 -0.072 0.000 1.180 524 N HN 0.664 nan 8.380 nan 0.000 0.484 525 S N 0.949 116.503 115.700 -0.242 0.000 2.516 525 S HA 0.010 4.481 4.470 0.000 0.000 0.282 525 S C -0.058 174.468 174.600 -0.123 0.000 1.286 525 S CA -0.079 57.987 58.200 -0.224 0.000 1.066 525 S CB 0.037 62.904 63.200 -0.556 0.000 0.884 525 S HN 0.424 nan 8.310 nan 0.000 0.491 526 K N 5.018 125.417 120.400 -0.001 0.000 2.235 526 K HA 0.565 4.885 4.320 0.000 0.000 0.266 526 K C -1.352 175.132 176.600 -0.192 0.000 0.980 526 K CA -0.422 55.790 56.287 -0.126 0.000 0.849 526 K CB 0.647 33.068 32.500 -0.131 0.000 1.098 526 K HN 0.643 nan 8.250 nan 0.000 0.445 527 L N 3.187 124.182 121.223 -0.380 0.000 2.349 527 L HA 0.482 4.822 4.340 0.000 0.000 0.278 527 L C -0.721 175.582 176.870 -0.945 0.000 0.996 527 L CA -0.818 53.617 54.840 -0.674 0.000 0.825 527 L CB 2.122 43.980 42.059 -0.335 0.000 1.243 527 L HN 0.572 nan 8.230 nan 0.000 0.412 528 S N 4.290 119.043 115.700 -1.579 0.000 2.472 528 S HA 0.685 5.155 4.470 0.000 0.000 0.303 528 S C -0.615 173.403 174.600 -0.969 0.000 1.099 528 S CA -0.649 56.877 58.200 -1.123 0.000 1.077 528 S CB 1.863 64.396 63.200 -1.113 0.000 1.031 528 S HN 0.272 nan 8.310 nan 0.000 0.487 529 L N 3.562 124.281 121.223 -0.840 0.000 2.316 529 L HA 0.511 4.852 4.340 0.000 0.000 0.280 529 L C -1.056 175.615 176.870 -0.332 0.000 1.006 529 L CA -0.309 54.144 54.840 -0.645 0.000 0.836 529 L CB 0.271 41.606 42.059 -1.205 0.000 1.221 529 L HN 0.597 nan 8.230 nan 0.000 0.418 530 F N 4.601 124.589 119.950 0.065 0.000 2.410 530 F HA 0.443 4.970 4.527 0.000 0.000 0.348 530 F C 0.584 176.475 175.800 0.153 0.000 1.106 530 F CA -0.421 57.506 58.000 -0.123 0.000 1.163 530 F CB 0.593 39.199 39.000 -0.656 0.000 1.129 530 F HN 0.335 nan 8.300 nan 0.000 0.516 531 F N -0.683 119.407 119.950 0.233 0.000 2.572 531 F HA 0.790 5.317 4.527 0.000 0.000 0.342 531 F C -0.684 175.111 175.800 -0.008 0.000 1.064 531 F CA -1.467 56.539 58.000 0.010 0.000 1.008 531 F CB 0.906 39.891 39.000 -0.025 0.000 1.303 531 F HN 0.335 nan 8.300 nan 0.000 0.492 532 E N 1.057 121.392 120.200 0.225 0.000 2.266 532 E HA 0.423 4.774 4.350 0.000 0.000 0.268 532 E C -1.257 175.435 176.600 0.153 0.000 0.879 532 E CA -0.909 55.582 56.400 0.152 0.000 0.762 532 E CB 2.881 32.610 29.700 0.049 0.000 1.199 532 E HN 0.377 nan 8.360 nan 0.000 0.422 533 I N 2.740 123.385 120.570 0.125 0.000 2.331 533 I HA 0.353 4.523 4.170 0.000 0.000 0.292 533 I C 0.202 176.332 176.117 0.021 0.000 0.998 533 I CA -0.179 61.148 61.300 0.044 0.000 1.267 533 I CB 0.743 38.757 38.000 0.023 0.000 1.386 533 I HN 0.377 nan 8.210 nan 0.000 0.476 534 K N 3.232 123.642 120.400 0.016 0.000 2.466 534 K HA 0.751 5.072 4.320 0.000 0.000 0.260 534 K C -0.686 175.937 176.600 0.038 0.000 1.011 534 K CA -0.634 55.666 56.287 0.022 0.000 0.871 534 K CB 2.296 34.808 32.500 0.020 0.000 1.404 534 K HN 0.698 nan 8.250 nan 0.000 0.450 535 S N 0.000 115.720 115.700 0.033 0.000 2.498 535 S HA 0.000 4.470 4.470 0.000 0.000 0.327 535 S CA 0.000 58.224 58.200 0.041 0.000 1.107 535 S CB 0.000 63.234 63.200 0.057 0.000 0.593 535 S HN 0.000 nan 8.310 nan 0.000 0.517