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 2q3e_1_D DATA FIRST_RESID 2 DATA SEQUENCE FEIKKICCIG AGYVGGPTCS VIAHMCPEIR VTVVDVNESR INAWNSPTLP DATA SEQUENCE IYEPGLKEVV ESCRGKNLFF STNIDDAIKE ADLVFISVNT PTKTYGMGKG DATA SEQUENCE RAADLKYIEA CARRIVQNSN GYKIVTEKST VPVRAAESIR RIFDANTKPN DATA SEQUENCE LNLQVLSNPE FLAEGTAIKD LKNPDRVLIG GDETPEGQRA VQALCAVYEH DATA SEQUENCE WVPREKILTT NTWSSELSKL AANAFLAQRI SSINSISALC EATGADVEEV DATA SEQUENCE ATAIGMDQRI GNKFLKASVG FGGSCFQKDV LNLVYLCEAL NLPEVARYWQ DATA SEQUENCE QVIDMNDYQR RRFASRIIDS LFNTVTDKKI AILGFAFKKD TGDTRESSSI DATA SEQUENCE YISKYLMDEG AHLHIYDPKV PREQIVVDLS XXXXXXXDQV SRLVTISKDP DATA SEQUENCE YEACDGAHAV VICTEWDMFK ELDYERIHKK MLKPAFIFDG RRVLDGLHNE DATA SEQUENCE LQTIGFQIET IGKKV 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.802 175.800 0.003 0.000 0.967 2 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 2 F CB 0.000 38.949 39.000 -0.085 0.000 1.145 3 E N 6.838 126.565 120.200 -0.789 0.000 2.165 3 E HA 0.504 4.855 4.350 0.001 0.000 0.266 3 E C -0.919 175.221 176.600 -0.768 0.000 0.889 3 E CA -0.747 55.327 56.400 -0.543 0.000 0.756 3 E CB 1.166 30.698 29.700 -0.281 0.000 1.131 3 E HN 0.645 nan 8.360 nan 0.000 0.411 4 I N 5.370 125.695 120.570 -0.408 0.000 2.505 4 I HA -0.003 4.168 4.170 0.001 0.000 0.287 4 I C 0.976 176.998 176.117 -0.158 0.000 1.104 4 I CA 0.578 61.751 61.300 -0.212 0.000 1.387 4 I CB 0.533 38.517 38.000 -0.026 0.000 1.404 4 I HN 0.563 nan 8.210 nan 0.000 0.528 5 K N 4.997 125.314 120.400 -0.138 0.000 2.425 5 K HA 0.261 4.581 4.320 0.001 0.000 0.201 5 K C -0.095 176.473 176.600 -0.053 0.000 1.128 5 K CA 0.139 56.370 56.287 -0.093 0.000 1.000 5 K CB 0.644 33.086 32.500 -0.097 0.000 0.961 5 K HN 0.431 nan 8.250 nan 0.000 0.555 6 K N 1.346 121.724 120.400 -0.036 0.000 2.507 6 K HA 0.457 4.777 4.320 0.001 0.000 0.251 6 K C -1.165 175.424 176.600 -0.018 0.000 0.943 6 K CA -0.367 55.906 56.287 -0.023 0.000 0.794 6 K CB 2.479 34.967 32.500 -0.021 0.000 1.188 6 K HN -0.100 nan 8.250 nan 0.000 0.428 7 I N 1.981 122.542 120.570 -0.014 0.000 2.433 7 I HA 0.324 4.494 4.170 0.001 0.000 0.292 7 I C -0.569 175.555 176.117 0.011 0.000 1.001 7 I CA -1.042 60.254 61.300 -0.007 0.000 1.119 7 I CB 1.782 39.802 38.000 0.034 0.000 1.289 7 I HN 0.622 nan 8.210 nan 0.000 0.438 8 C N 6.306 125.613 119.300 0.012 0.000 2.382 8 C HA 0.680 5.140 4.460 0.001 0.000 0.327 8 C C -0.225 174.824 174.990 0.098 0.000 1.250 8 C CA -0.560 58.475 59.018 0.028 0.000 1.707 8 C CB 0.541 28.285 27.740 0.007 0.000 2.272 8 C HN 0.954 nan 8.230 nan 0.000 0.506 9 C N 8.046 127.401 119.300 0.093 0.000 2.322 9 C HA 0.610 5.071 4.460 0.001 0.000 0.324 9 C C -0.212 174.824 174.990 0.076 0.000 1.249 9 C CA -0.689 58.412 59.018 0.138 0.000 1.453 9 C CB -0.818 26.974 27.740 0.088 0.000 2.145 9 C HN 0.840 nan 8.230 nan 0.000 0.466 10 I N 6.291 126.921 120.570 0.100 0.000 2.322 10 I HA 0.523 4.694 4.170 0.001 0.000 0.292 10 I C 0.888 177.050 176.117 0.075 0.000 1.060 10 I CA 0.815 62.164 61.300 0.082 0.000 1.309 10 I CB 0.437 38.492 38.000 0.091 0.000 1.415 10 I HN 1.044 nan 8.210 nan 0.000 0.492 11 G N 4.669 113.506 108.800 0.061 0.000 3.353 11 G HA2 0.135 4.096 3.960 0.001 0.000 0.682 11 G HA3 0.135 4.096 3.960 0.001 0.000 0.682 11 G C -0.382 174.548 174.900 0.050 0.000 1.192 11 G CA -0.390 44.743 45.100 0.055 0.000 1.111 11 G HN 0.928 nan 8.290 nan 0.000 0.493 12 A N 1.685 124.558 122.820 0.087 0.000 3.264 12 A HA 0.807 5.127 4.320 0.001 0.000 0.299 12 A C 1.271 179.017 177.584 0.271 0.000 1.272 12 A CA 1.034 53.128 52.037 0.096 0.000 1.030 12 A CB -0.132 18.943 19.000 0.124 0.000 1.102 12 A HN 1.948 nan 8.150 nan 0.000 0.615 13 G N -1.259 107.656 108.800 0.191 0.000 2.849 13 G HA2 0.382 4.342 3.960 0.001 0.000 0.174 13 G HA3 0.382 4.342 3.960 0.001 0.000 0.174 13 G C 0.442 175.471 174.900 0.215 0.000 1.370 13 G CA -0.253 44.978 45.100 0.217 0.000 1.040 13 G HN 0.282 nan 8.290 nan 0.000 0.582 14 Y N -1.023 119.377 120.300 0.166 0.000 2.421 14 Y HA -0.007 4.543 4.550 0.001 0.000 0.292 14 Y C 2.673 178.635 175.900 0.103 0.000 1.136 14 Y CA 0.768 58.958 58.100 0.149 0.000 1.255 14 Y CB 0.043 38.561 38.460 0.097 0.000 0.991 14 Y HN 0.054 nan 8.280 nan 0.000 0.552 15 V N -1.774 118.253 119.914 0.188 0.000 2.490 15 V HA 0.006 4.126 4.120 0.001 0.000 0.238 15 V C 2.433 178.526 176.094 -0.002 0.000 1.056 15 V CA 1.433 63.777 62.300 0.073 0.000 1.075 15 V CB -1.072 30.769 31.823 0.029 0.000 0.746 15 V HN 0.363 nan 8.190 nan 0.000 0.479 16 G N 0.329 109.122 108.800 -0.012 0.000 2.418 16 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 16 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 16 G C 1.583 176.391 174.900 -0.153 0.000 1.158 16 G CA 1.142 46.191 45.100 -0.086 0.000 0.771 16 G HN 0.574 nan 8.290 nan 0.000 0.545 17 G N 1.652 110.346 108.800 -0.177 0.000 2.524 17 G HA2 -0.089 3.871 3.960 0.001 0.000 0.215 17 G HA3 -0.089 3.871 3.960 0.001 0.000 0.215 17 G C 0.071 174.832 174.900 -0.232 0.000 1.239 17 G CA 1.321 46.131 45.100 -0.483 0.000 0.798 17 G HN 0.399 nan 8.290 nan 0.000 0.557 18 P HA -0.101 nan 4.420 nan 0.000 0.215 18 P C 2.393 179.670 177.300 -0.038 0.000 1.153 18 P CA 2.563 65.672 63.100 0.014 0.000 0.853 18 P CB -0.411 31.337 31.700 0.079 0.000 0.788 19 T N -3.159 111.360 114.554 -0.057 0.000 2.652 19 T HA -0.221 4.129 4.350 0.001 0.000 0.267 19 T C 1.988 176.620 174.700 -0.114 0.000 1.039 19 T CA 1.673 63.728 62.100 -0.075 0.000 1.153 19 T CB -1.707 67.066 68.868 -0.159 0.000 0.863 19 T HN 0.061 nan 8.240 nan 0.000 0.428 20 C N 1.557 120.756 119.300 -0.167 0.000 2.425 20 C HA 0.002 4.463 4.460 0.001 0.000 0.277 20 C C 3.438 178.322 174.990 -0.176 0.000 1.280 20 C CA 1.029 59.944 59.018 -0.171 0.000 1.744 20 C CB -1.506 26.097 27.740 -0.228 0.000 1.989 20 C HN 0.650 nan 8.230 nan 0.000 0.491 21 S N 0.654 116.258 115.700 -0.160 0.000 2.368 21 S HA -0.141 4.330 4.470 0.001 0.000 0.225 21 S C 1.880 176.403 174.600 -0.127 0.000 1.030 21 S CA 1.529 59.657 58.200 -0.121 0.000 0.999 21 S CB -0.304 62.866 63.200 -0.050 0.000 0.844 21 S HN 0.510 nan 8.310 nan 0.000 0.459 22 V N 1.846 121.673 119.914 -0.145 0.000 2.427 22 V HA -0.111 4.009 4.120 0.001 0.000 0.248 22 V C 2.034 177.890 176.094 -0.396 0.000 1.051 22 V CA 1.287 63.451 62.300 -0.228 0.000 1.048 22 V CB -0.626 31.078 31.823 -0.199 0.000 0.666 22 V HN 0.429 nan 8.190 nan 0.000 0.456 23 I N 0.548 120.936 120.570 -0.304 0.000 2.163 23 I HA -0.285 3.885 4.170 0.001 0.000 0.243 23 I C 2.677 178.645 176.117 -0.248 0.000 1.085 23 I CA 1.680 62.803 61.300 -0.294 0.000 1.347 23 I CB -0.554 37.407 38.000 -0.066 0.000 1.044 23 I HN 0.300 nan 8.210 nan 0.000 0.408 24 A N -0.363 122.352 122.820 -0.174 0.000 1.877 24 A HA -0.293 4.028 4.320 0.001 0.000 0.216 24 A C 2.327 179.842 177.584 -0.116 0.000 1.186 24 A CA 1.758 53.712 52.037 -0.138 0.000 0.620 24 A CB -1.147 17.768 19.000 -0.141 0.000 0.822 24 A HN 0.526 nan 8.150 nan 0.000 0.443 25 H N -1.204 117.734 119.070 -0.220 0.000 2.387 25 H HA -0.087 4.470 4.556 0.001 0.000 0.299 25 H C 1.562 176.760 175.328 -0.216 0.000 1.099 25 H CA 1.811 57.740 56.048 -0.198 0.000 1.315 25 H CB 0.026 29.668 29.762 -0.199 0.000 1.380 25 H HN 0.328 nan 8.280 nan 0.000 0.513 26 M N -0.251 119.145 119.600 -0.339 0.000 2.514 26 M HA 0.025 4.505 4.480 0.001 0.000 0.258 26 M C 0.651 176.855 176.300 -0.160 0.000 1.119 26 M CA 0.354 55.451 55.300 -0.340 0.000 1.111 26 M CB -0.159 32.045 32.600 -0.661 0.000 1.390 26 M HN 0.210 nan 8.290 nan 0.000 0.475 27 C N 2.167 121.347 119.300 -0.199 0.000 3.002 27 C HA 0.303 4.763 4.460 0.001 0.000 0.248 27 C C -1.114 173.795 174.990 -0.135 0.000 1.153 27 C CA -1.022 57.877 59.018 -0.199 0.000 1.502 27 C CB 0.239 27.765 27.740 -0.357 0.000 1.805 27 C HN 0.238 nan 8.230 nan 0.000 0.450 28 P HA -0.111 nan 4.420 nan 0.000 0.225 28 P C 1.071 178.347 177.300 -0.041 0.000 1.148 28 P CA 1.555 64.615 63.100 -0.066 0.000 0.779 28 P CB 0.349 32.017 31.700 -0.054 0.000 0.780 29 E N -0.422 119.756 120.200 -0.037 0.000 2.478 29 E HA 0.105 4.456 4.350 0.001 0.000 0.194 29 E C 0.958 177.535 176.600 -0.038 0.000 1.045 29 E CA 0.045 56.431 56.400 -0.024 0.000 0.868 29 E CB 0.030 29.728 29.700 -0.003 0.000 0.885 29 E HN 0.419 nan 8.360 nan 0.000 0.505 30 I N 1.773 122.305 120.570 -0.063 0.000 2.336 30 I HA 0.202 4.372 4.170 0.001 0.000 0.292 30 I C 0.604 176.706 176.117 -0.026 0.000 0.991 30 I CA -0.722 60.541 61.300 -0.061 0.000 1.227 30 I CB 1.347 39.286 38.000 -0.101 0.000 1.366 30 I HN -0.289 nan 8.210 nan 0.000 0.466 31 R N 6.104 126.607 120.500 0.004 0.000 2.267 31 R HA 0.457 4.797 4.340 0.001 0.000 0.319 31 R C -1.391 174.935 176.300 0.044 0.000 1.067 31 R CA -0.279 55.860 56.100 0.064 0.000 0.936 31 R CB 0.761 31.093 30.300 0.053 0.000 1.006 31 R HN 0.465 nan 8.270 nan 0.000 0.452 32 V N 4.358 124.306 119.914 0.057 0.000 2.378 32 V HA 0.296 4.416 4.120 0.001 0.000 0.288 32 V C -0.364 175.725 176.094 -0.009 0.000 1.016 32 V CA -0.674 61.622 62.300 -0.007 0.000 0.840 32 V CB 1.877 33.654 31.823 -0.077 0.000 0.994 32 V HN 0.798 nan 8.190 nan 0.000 0.431 33 T N 4.403 118.942 114.554 -0.025 0.000 2.786 33 T HA 0.542 4.893 4.350 0.001 0.000 0.283 33 T C -0.263 174.362 174.700 -0.124 0.000 0.992 33 T CA -0.427 61.642 62.100 -0.052 0.000 0.954 33 T CB 1.527 70.383 68.868 -0.020 0.000 0.934 33 T HN 0.355 nan 8.240 nan 0.000 0.440 34 V N 4.410 124.161 119.914 -0.271 0.000 2.394 34 V HA 0.701 4.822 4.120 0.001 0.000 0.282 34 V C 0.362 176.426 176.094 -0.050 0.000 1.031 34 V CA -0.798 61.375 62.300 -0.213 0.000 0.881 34 V CB 0.984 32.566 31.823 -0.402 0.000 0.982 34 V HN 0.797 nan 8.190 nan 0.000 0.451 35 V N 0.702 120.622 119.914 0.011 0.000 3.001 35 V HA 0.886 5.007 4.120 0.001 0.000 0.314 35 V C -1.062 175.078 176.094 0.076 0.000 1.099 35 V CA -0.496 61.839 62.300 0.057 0.000 0.989 35 V CB 2.325 34.175 31.823 0.045 0.000 1.040 35 V HN 0.876 nan 8.190 nan 0.000 0.434 36 D N 0.174 120.629 120.400 0.091 0.000 2.706 36 D HA 0.274 4.915 4.640 0.001 0.000 0.227 36 D C 0.411 176.762 176.300 0.086 0.000 1.233 36 D CA 0.176 54.232 54.000 0.093 0.000 0.768 36 D CB 2.644 43.518 40.800 0.123 0.000 1.490 36 D HN 0.797 nan 8.370 nan 0.000 0.458 37 V N 0.625 120.585 119.914 0.078 0.000 2.871 37 V HA 0.105 4.225 4.120 0.001 0.000 0.256 37 V C 0.914 177.049 176.094 0.068 0.000 1.082 37 V CA 0.610 62.954 62.300 0.072 0.000 1.105 37 V CB -0.449 31.420 31.823 0.077 0.000 0.713 37 V HN 0.390 nan 8.190 nan 0.000 0.473 38 N N 1.926 120.669 118.700 0.071 0.000 2.421 38 N HA 0.036 4.777 4.740 0.001 0.000 0.260 38 N C 1.002 176.556 175.510 0.074 0.000 1.173 38 N CA 0.403 53.492 53.050 0.065 0.000 0.960 38 N CB 0.766 39.289 38.487 0.060 0.000 1.273 38 N HN 0.608 nan 8.380 nan 0.000 0.497 39 E N 1.790 122.027 120.200 0.060 0.000 2.077 39 E HA -0.193 4.157 4.350 0.001 0.000 0.193 39 E C 1.306 177.938 176.600 0.053 0.000 0.989 39 E CA 1.306 57.743 56.400 0.061 0.000 0.800 39 E CB 0.238 29.967 29.700 0.047 0.000 0.746 39 E HN 0.722 nan 8.360 nan 0.000 0.452 40 S N 0.326 116.046 115.700 0.032 0.000 2.406 40 S HA -0.168 4.302 4.470 0.001 0.000 0.228 40 S C 2.048 176.643 174.600 -0.009 0.000 1.020 40 S CA 0.977 59.181 58.200 0.008 0.000 0.965 40 S CB -0.230 62.968 63.200 -0.004 0.000 0.798 40 S HN 0.205 nan 8.310 nan 0.000 0.488 41 R N 0.720 121.227 120.500 0.011 0.000 2.073 41 R HA 0.001 4.341 4.340 0.001 0.000 0.234 41 R C 2.151 178.506 176.300 0.091 0.000 1.134 41 R CA 1.683 57.782 56.100 -0.001 0.000 0.952 41 R CB -0.400 29.939 30.300 0.064 0.000 0.850 41 R HN 0.377 nan 8.270 nan 0.000 0.433 42 I N 1.920 122.597 120.570 0.179 0.000 2.163 42 I HA -0.272 3.898 4.170 0.001 0.000 0.243 42 I C 1.675 177.884 176.117 0.153 0.000 1.085 42 I CA 1.391 62.838 61.300 0.245 0.000 1.347 42 I CB -1.399 36.723 38.000 0.203 0.000 1.044 42 I HN 0.290 nan 8.210 nan 0.000 0.408 43 N N 1.250 119.998 118.700 0.079 0.000 2.149 43 N HA -0.138 4.602 4.740 0.001 0.000 0.188 43 N C 1.902 177.403 175.510 -0.016 0.000 1.019 43 N CA 1.657 54.730 53.050 0.038 0.000 0.857 43 N CB -0.275 38.224 38.487 0.020 0.000 0.997 43 N HN 0.386 nan 8.380 nan 0.000 0.426 44 A N -0.008 122.762 122.820 -0.083 0.000 1.898 44 A HA -0.101 4.219 4.320 0.001 0.000 0.216 44 A C 2.072 179.499 177.584 -0.263 0.000 1.181 44 A CA 0.979 52.898 52.037 -0.196 0.000 0.620 44 A CB -1.163 17.661 19.000 -0.294 0.000 0.819 44 A HN 0.423 nan 8.150 nan 0.000 0.442 45 W N 0.424 121.529 121.300 -0.325 0.000 2.364 45 W HA -0.112 4.549 4.660 0.001 0.000 0.281 45 W C 1.428 177.669 176.519 -0.465 0.000 1.219 45 W CA 0.929 57.894 57.345 -0.633 0.000 1.220 45 W CB -0.076 28.606 29.460 -1.298 0.000 1.127 45 W HN 0.303 nan 8.180 nan 0.000 0.556 46 N N -0.095 118.608 118.700 0.005 0.000 2.322 46 N HA -0.001 4.740 4.740 0.001 0.000 0.194 46 N C 0.318 175.842 175.510 0.024 0.000 1.126 46 N CA 0.668 53.758 53.050 0.068 0.000 0.845 46 N CB 0.028 38.589 38.487 0.124 0.000 0.976 46 N HN 0.029 nan 8.380 nan 0.000 0.475 47 S N -0.316 115.367 115.700 -0.027 0.000 2.747 47 S HA 0.556 5.027 4.470 0.001 0.000 0.300 47 S C -2.078 172.496 174.600 -0.043 0.000 1.121 47 S CA -1.096 57.084 58.200 -0.034 0.000 0.995 47 S CB 1.974 65.140 63.200 -0.057 0.000 1.113 47 S HN -0.223 nan 8.310 nan 0.000 0.547 48 P HA 0.181 nan 4.420 nan 0.000 0.242 48 P C -0.319 176.947 177.300 -0.057 0.000 1.197 48 P CA 0.640 63.718 63.100 -0.036 0.000 0.765 48 P CB -0.118 31.567 31.700 -0.025 0.000 0.936 49 T N 0.841 115.344 114.554 -0.086 0.000 2.991 49 T HA 0.344 4.694 4.350 0.001 0.000 0.347 49 T C 0.079 174.662 174.700 -0.194 0.000 1.122 49 T CA -0.573 61.460 62.100 -0.112 0.000 1.062 49 T CB 0.370 69.180 68.868 -0.095 0.000 1.043 49 T HN -0.131 nan 8.240 nan 0.000 0.491 50 L N 4.665 125.742 121.223 -0.243 0.000 2.467 50 L HA 0.218 4.558 4.340 0.001 0.000 0.270 50 L C -0.668 175.873 176.870 -0.548 0.000 1.205 50 L CA -1.611 52.943 54.840 -0.477 0.000 0.828 50 L CB 0.534 42.306 42.059 -0.478 0.000 1.101 50 L HN 0.350 nan 8.230 nan 0.000 0.479 51 P HA -0.008 nan 4.420 nan 0.000 0.233 51 P C -0.080 176.918 177.300 -0.504 0.000 1.167 51 P CA 1.032 63.754 63.100 -0.630 0.000 0.770 51 P CB 0.107 31.348 31.700 -0.765 0.000 0.837 52 I N -4.708 115.503 120.570 -0.598 0.000 2.785 52 I HA 0.531 4.701 4.170 0.001 0.000 0.302 52 I C -1.331 174.698 176.117 -0.147 0.000 1.069 52 I CA -1.807 59.264 61.300 -0.382 0.000 1.045 52 I CB 2.270 39.834 38.000 -0.727 0.000 1.236 52 I HN -0.344 nan 8.210 nan 0.000 0.429 53 Y N 3.449 123.715 120.300 -0.056 0.000 2.353 53 Y HA 0.642 5.193 4.550 0.001 0.000 0.340 53 Y C -0.827 175.118 175.900 0.076 0.000 0.972 53 Y CA -0.234 57.868 58.100 0.005 0.000 1.157 53 Y CB 1.004 39.494 38.460 0.049 0.000 1.157 53 Y HN 0.745 nan 8.280 nan 0.000 0.495 54 E N 8.097 127.917 120.200 -0.633 0.000 2.287 54 E HA 0.450 4.801 4.350 0.001 0.000 0.274 54 E C -3.055 173.212 176.600 -0.555 0.000 0.896 54 E CA -2.729 53.382 56.400 -0.482 0.000 0.788 54 E CB 1.684 31.303 29.700 -0.135 0.000 1.244 54 E HN 0.337 nan 8.360 nan 0.000 0.408 55 P HA 0.155 nan 4.420 nan 0.000 0.262 55 P C 0.635 177.853 177.300 -0.136 0.000 1.182 55 P CA 1.399 64.342 63.100 -0.262 0.000 0.761 55 P CB 0.711 32.337 31.700 -0.123 0.000 0.795 56 G N 2.253 111.000 108.800 -0.089 0.000 2.234 56 G HA2 -0.345 3.615 3.960 0.001 0.000 0.260 56 G HA3 -0.345 3.615 3.960 0.001 0.000 0.260 56 G C 0.717 175.572 174.900 -0.074 0.000 0.987 56 G CA 0.372 45.433 45.100 -0.065 0.000 0.625 56 G HN 0.557 nan 8.290 nan 0.000 0.532 57 L N 1.145 122.323 121.223 -0.075 0.000 2.027 57 L HA 0.271 4.611 4.340 0.001 0.000 0.206 57 L C 2.623 179.486 176.870 -0.012 0.000 1.074 57 L CA 3.143 57.963 54.840 -0.032 0.000 0.745 57 L CB -0.593 41.464 42.059 -0.004 0.000 0.898 57 L HN 0.371 nan 8.230 nan 0.000 0.433 58 K N -0.478 119.910 120.400 -0.019 0.000 2.074 58 K HA -0.260 4.061 4.320 0.001 0.000 0.209 58 K C 1.871 178.462 176.600 -0.015 0.000 1.048 58 K CA 2.111 58.396 56.287 -0.004 0.000 0.926 58 K CB -0.062 32.437 32.500 -0.002 0.000 0.713 58 K HN 0.396 nan 8.250 nan 0.000 0.444 59 E N -0.047 120.131 120.200 -0.037 0.000 2.150 59 E HA -0.131 4.220 4.350 0.001 0.000 0.193 59 E C 1.883 178.418 176.600 -0.107 0.000 0.985 59 E CA 1.131 57.498 56.400 -0.055 0.000 0.814 59 E CB 0.055 29.722 29.700 -0.055 0.000 0.752 59 E HN 0.095 nan 8.360 nan 0.000 0.466 60 V N 0.095 119.917 119.914 -0.154 0.000 2.323 60 V HA -0.191 3.930 4.120 0.001 0.000 0.244 60 V C 2.192 178.212 176.094 -0.124 0.000 1.041 60 V CA 1.101 63.237 62.300 -0.272 0.000 1.025 60 V CB -0.389 31.251 31.823 -0.305 0.000 0.656 60 V HN 0.132 nan 8.190 nan 0.000 0.451 61 V N 0.251 120.151 119.914 -0.022 0.000 2.287 61 V HA -0.310 3.811 4.120 0.001 0.000 0.248 61 V C 2.410 178.525 176.094 0.034 0.000 1.053 61 V CA 2.296 64.635 62.300 0.065 0.000 1.027 61 V CB -0.718 31.204 31.823 0.165 0.000 0.646 61 V HN 0.614 nan 8.190 nan 0.000 0.447 62 E N 0.517 120.724 120.200 0.013 0.000 2.268 62 E HA -0.149 4.201 4.350 0.001 0.000 0.195 62 E C 2.233 178.831 176.600 -0.003 0.000 0.995 62 E CA 1.319 57.723 56.400 0.007 0.000 0.836 62 E CB -0.177 29.525 29.700 0.003 0.000 0.763 62 E HN 0.776 nan 8.360 nan 0.000 0.491 63 S N -0.779 114.915 115.700 -0.009 0.000 2.489 63 S HA -0.044 4.426 4.470 0.001 0.000 0.228 63 S C 1.793 176.403 174.600 0.017 0.000 0.995 63 S CA 0.431 58.643 58.200 0.020 0.000 0.934 63 S CB 0.101 63.340 63.200 0.064 0.000 0.771 63 S HN 0.270 nan 8.310 nan 0.000 0.522 64 C N -0.006 119.283 119.300 -0.019 0.000 3.480 64 C HA 0.449 4.910 4.460 0.001 0.000 0.480 64 C C 1.027 175.913 174.990 -0.173 0.000 1.410 64 C CA -0.948 58.026 59.018 -0.075 0.000 2.172 64 C CB -0.801 26.897 27.740 -0.070 0.000 3.162 64 C HN 0.539 nan 8.230 nan 0.000 0.635 65 R N 1.386 121.812 120.500 -0.124 0.000 2.484 65 R HA 0.382 4.722 4.340 0.001 0.000 0.293 65 R C 1.349 177.498 176.300 -0.252 0.000 1.023 65 R CA 1.524 57.520 56.100 -0.174 0.000 1.037 65 R CB -0.107 30.215 30.300 0.035 0.000 0.951 65 R HN 0.657 nan 8.270 nan 0.000 0.418 66 G N 3.540 112.009 108.800 -0.552 0.000 2.253 66 G HA2 -0.345 3.616 3.960 0.001 0.000 0.251 66 G HA3 -0.345 3.616 3.960 0.001 0.000 0.251 66 G C 0.704 175.430 174.900 -0.290 0.000 0.998 66 G CA 0.603 45.474 45.100 -0.382 0.000 0.621 66 G HN 0.634 nan 8.290 nan 0.000 0.524 67 K N 0.141 120.350 120.400 -0.317 0.000 2.107 67 K HA 0.118 4.438 4.320 0.001 0.000 0.211 67 K C 1.685 178.235 176.600 -0.082 0.000 1.024 67 K CA 1.143 57.361 56.287 -0.114 0.000 0.953 67 K CB -0.145 32.305 32.500 -0.082 0.000 0.831 67 K HN 0.434 nan 8.250 nan 0.000 0.454 68 N N 0.424 119.004 118.700 -0.199 0.000 2.184 68 N HA 0.065 4.805 4.740 0.001 0.000 0.234 68 N C -0.822 174.561 175.510 -0.212 0.000 1.282 68 N CA -0.194 52.821 53.050 -0.058 0.000 0.877 68 N CB 0.408 38.886 38.487 -0.016 0.000 1.184 68 N HN 0.032 nan 8.380 nan 0.000 0.510 69 L N 0.679 121.532 121.223 -0.617 0.000 2.381 69 L HA 0.692 5.032 4.340 0.001 0.000 0.274 69 L C -1.885 174.400 176.870 -0.975 0.000 0.988 69 L CA -0.617 53.873 54.840 -0.583 0.000 0.824 69 L CB 1.068 42.887 42.059 -0.400 0.000 1.263 69 L HN -0.042 nan 8.230 nan 0.000 0.410 70 F N 4.510 124.224 119.950 -0.392 0.000 2.565 70 F HA 0.612 5.139 4.527 0.001 0.000 0.313 70 F C -0.869 174.616 175.800 -0.526 0.000 1.091 70 F CA -0.433 57.395 58.000 -0.288 0.000 0.915 70 F CB 1.939 40.853 39.000 -0.142 0.000 1.208 70 F HN 0.181 nan 8.300 nan 0.000 0.453 71 F N 1.362 121.377 119.950 0.109 0.000 2.493 71 F HA 0.652 5.179 4.527 0.001 0.000 0.329 71 F C 0.061 175.913 175.800 0.088 0.000 1.126 71 F CA -0.647 57.376 58.000 0.039 0.000 0.937 71 F CB 2.132 41.144 39.000 0.020 0.000 1.146 71 F HN 0.369 nan 8.300 nan 0.000 0.442 72 S N 0.305 116.127 115.700 0.203 0.000 2.537 72 S HA 0.369 4.839 4.470 0.001 0.000 0.270 72 S C 0.354 175.021 174.600 0.111 0.000 1.142 72 S CA -0.189 58.095 58.200 0.140 0.000 0.870 72 S CB 1.384 64.635 63.200 0.085 0.000 1.112 72 S HN 0.762 nan 8.310 nan 0.000 0.466 73 T N 0.391 115.003 114.554 0.095 0.000 3.129 73 T HA 0.152 4.503 4.350 0.001 0.000 0.251 73 T C 0.614 175.347 174.700 0.056 0.000 1.117 73 T CA 0.154 62.300 62.100 0.077 0.000 1.034 73 T CB -0.448 68.463 68.868 0.072 0.000 0.968 73 T HN 0.420 nan 8.240 nan 0.000 0.526 74 N N 1.578 120.305 118.700 0.045 0.000 2.819 74 N HA 0.216 4.957 4.740 0.001 0.000 0.284 74 N C 0.773 176.296 175.510 0.022 0.000 1.196 74 N CA -0.405 52.661 53.050 0.027 0.000 1.114 74 N CB -0.621 37.874 38.487 0.013 0.000 1.437 74 N HN 0.459 nan 8.380 nan 0.000 0.518 75 I N 0.548 121.136 120.570 0.030 0.000 2.252 75 I HA -0.246 3.925 4.170 0.001 0.000 0.245 75 I C 1.399 177.526 176.117 0.017 0.000 1.102 75 I CA 0.830 62.148 61.300 0.030 0.000 1.385 75 I CB 0.048 38.073 38.000 0.042 0.000 1.064 75 I HN 0.274 nan 8.210 nan 0.000 0.414 76 D N 0.970 121.378 120.400 0.014 0.000 2.104 76 D HA -0.187 4.453 4.640 0.001 0.000 0.194 76 D C 1.788 178.084 176.300 -0.007 0.000 0.994 76 D CA 1.407 55.410 54.000 0.005 0.000 0.830 76 D CB -0.398 40.405 40.800 0.005 0.000 0.959 76 D HN 0.290 nan 8.370 nan 0.000 0.452 77 D N 0.191 120.584 120.400 -0.012 0.000 2.149 77 D HA -0.015 4.625 4.640 0.001 0.000 0.201 77 D C 2.008 178.288 176.300 -0.033 0.000 0.972 77 D CA 0.989 54.974 54.000 -0.025 0.000 0.835 77 D CB -0.278 40.504 40.800 -0.031 0.000 0.966 77 D HN 0.118 nan 8.370 nan 0.000 0.476 78 A N 0.792 123.596 122.820 -0.028 0.000 1.883 78 A HA -0.158 4.163 4.320 0.001 0.000 0.217 78 A C 2.338 179.908 177.584 -0.024 0.000 1.186 78 A CA 1.007 53.026 52.037 -0.031 0.000 0.624 78 A CB -0.728 18.262 19.000 -0.017 0.000 0.822 78 A HN 0.190 nan 8.150 nan 0.000 0.444 79 I N -0.669 119.892 120.570 -0.016 0.000 2.179 79 I HA -0.264 3.907 4.170 0.001 0.000 0.242 79 I C 2.518 178.615 176.117 -0.033 0.000 1.088 79 I CA 1.802 63.090 61.300 -0.021 0.000 1.357 79 I CB -0.298 37.694 38.000 -0.014 0.000 1.051 79 I HN 0.355 nan 8.210 nan 0.000 0.409 80 K N 1.193 121.575 120.400 -0.031 0.000 2.059 80 K HA -0.256 4.065 4.320 0.001 0.000 0.212 80 K C 1.797 178.379 176.600 -0.030 0.000 1.050 80 K CA 2.027 58.294 56.287 -0.033 0.000 0.927 80 K CB -0.062 32.421 32.500 -0.028 0.000 0.714 80 K HN 0.377 nan 8.250 nan 0.000 0.447 81 E N -0.251 119.931 120.200 -0.031 0.000 2.481 81 E HA 0.047 4.398 4.350 0.001 0.000 0.195 81 E C -0.089 176.500 176.600 -0.019 0.000 1.047 81 E CA -0.114 56.269 56.400 -0.029 0.000 0.867 81 E CB 0.424 30.097 29.700 -0.046 0.000 0.858 81 E HN 0.306 nan 8.360 nan 0.000 0.513 82 A N 1.314 124.121 122.820 -0.021 0.000 2.388 82 A HA 0.056 4.376 4.320 0.001 0.000 0.257 82 A C 0.428 178.018 177.584 0.010 0.000 1.095 82 A CA -0.403 51.624 52.037 -0.015 0.000 0.791 82 A CB 0.481 19.464 19.000 -0.029 0.000 1.029 82 A HN -0.028 nan 8.150 nan 0.000 0.489 83 D N 0.302 120.730 120.400 0.048 0.000 2.183 83 D HA 0.049 4.689 4.640 0.001 0.000 0.205 83 D C 0.068 176.408 176.300 0.066 0.000 0.962 83 D CA 1.119 55.213 54.000 0.156 0.000 0.849 83 D CB 0.163 41.110 40.800 0.245 0.000 0.978 83 D HN 0.381 nan 8.370 nan 0.000 0.488 84 L N 0.773 121.981 121.223 -0.025 0.000 2.385 84 L HA 0.371 4.712 4.340 0.001 0.000 0.273 84 L C -1.373 175.391 176.870 -0.177 0.000 0.990 84 L CA -0.648 54.106 54.840 -0.144 0.000 0.821 84 L CB 2.406 44.333 42.059 -0.219 0.000 1.279 84 L HN -0.356 nan 8.230 nan 0.000 0.412 85 V N 5.548 125.351 119.914 -0.185 0.000 2.350 85 V HA 0.410 4.530 4.120 0.001 0.000 0.285 85 V C -0.417 175.614 176.094 -0.105 0.000 1.014 85 V CA -0.354 61.887 62.300 -0.098 0.000 0.831 85 V CB 0.987 32.791 31.823 -0.032 0.000 1.000 85 V HN 0.524 nan 8.190 nan 0.000 0.433 86 F N 4.728 124.693 119.950 0.025 0.000 2.412 86 F HA 0.489 5.016 4.527 0.001 0.000 0.348 86 F C 0.499 176.322 175.800 0.038 0.000 1.102 86 F CA -0.446 57.575 58.000 0.035 0.000 1.196 86 F CB 0.953 39.970 39.000 0.028 0.000 1.144 86 F HN 0.285 nan 8.300 nan 0.000 0.541 87 I N 2.870 123.595 120.570 0.257 0.000 2.312 87 I HA 0.212 4.383 4.170 0.001 0.000 0.290 87 I C 0.089 176.292 176.117 0.143 0.000 1.008 87 I CA 0.179 61.579 61.300 0.167 0.000 1.226 87 I CB 0.824 38.898 38.000 0.125 0.000 1.371 87 I HN 0.509 nan 8.210 nan 0.000 0.468 88 S N 4.710 120.473 115.700 0.104 0.000 2.941 88 S HA 0.146 4.616 4.470 0.001 0.000 0.248 88 S C 0.004 174.633 174.600 0.048 0.000 0.962 88 S CA -0.548 57.686 58.200 0.056 0.000 1.092 88 S CB 0.337 63.546 63.200 0.015 0.000 1.113 88 S HN 0.464 nan 8.310 nan 0.000 0.512 89 V N 0.796 120.745 119.914 0.058 0.000 3.214 89 V HA 0.548 4.669 4.120 0.001 0.000 0.306 89 V C 0.148 176.253 176.094 0.018 0.000 1.078 89 V CA -1.187 61.133 62.300 0.033 0.000 1.077 89 V CB 0.386 32.252 31.823 0.072 0.000 1.121 89 V HN 0.512 nan 8.190 nan 0.000 0.468 90 N N 1.142 119.808 118.700 -0.057 0.000 2.508 90 N HA 0.191 4.932 4.740 0.001 0.000 0.264 90 N C 0.058 175.608 175.510 0.068 0.000 1.216 90 N CA 0.233 53.260 53.050 -0.038 0.000 0.943 90 N CB 0.772 39.185 38.487 -0.124 0.000 1.113 90 N HN 1.027 nan 8.380 nan 0.000 0.447 91 T N -3.073 111.522 114.554 0.069 0.000 3.504 91 T HA 0.319 4.669 4.350 0.001 0.000 0.286 91 T C -2.657 172.082 174.700 0.065 0.000 1.530 91 T CA -1.430 60.726 62.100 0.094 0.000 1.652 91 T CB 0.582 69.484 68.868 0.058 0.000 0.895 91 T HN 0.377 nan 8.240 nan 0.000 0.674 92 P HA 0.230 nan 4.420 nan 0.000 0.274 92 P C 0.034 177.345 177.300 0.019 0.000 1.246 92 P CA -0.078 63.056 63.100 0.058 0.000 0.795 92 P CB 0.476 32.233 31.700 0.096 0.000 1.006 93 T N 1.785 116.336 114.554 -0.005 0.000 2.928 93 T HA 0.035 4.385 4.350 0.001 0.000 0.305 93 T C 0.584 175.230 174.700 -0.090 0.000 1.035 93 T CA 0.000 62.068 62.100 -0.054 0.000 1.145 93 T CB -0.159 68.689 68.868 -0.034 0.000 0.963 93 T HN 0.240 nan 8.240 nan 0.000 0.545 94 K N 2.327 122.604 120.400 -0.204 0.000 2.451 94 K HA 0.070 4.391 4.320 0.001 0.000 0.280 94 K C 1.316 177.746 176.600 -0.283 0.000 1.020 94 K CA 0.068 56.122 56.287 -0.388 0.000 1.008 94 K CB 0.302 32.452 32.500 -0.583 0.000 0.917 94 K HN 0.749 nan 8.250 nan 0.000 0.478 95 T N -0.053 114.384 114.554 -0.195 0.000 3.223 95 T HA 0.159 4.509 4.350 0.001 0.000 0.259 95 T C -0.432 174.340 174.700 0.121 0.000 1.015 95 T CA -0.436 61.676 62.100 0.021 0.000 0.908 95 T CB -0.538 68.410 68.868 0.134 0.000 1.054 95 T HN 0.587 nan 8.240 nan 0.000 0.567 96 Y N -2.896 117.398 120.300 -0.009 0.000 2.641 96 Y HA 0.648 5.198 4.550 0.001 0.000 0.333 96 Y C 0.535 176.426 175.900 -0.014 0.000 1.174 96 Y CA -1.165 56.931 58.100 -0.007 0.000 1.057 96 Y CB 0.698 39.153 38.460 -0.008 0.000 1.322 96 Y HN 0.378 nan 8.280 nan 0.000 0.457 97 G N 1.643 110.535 108.800 0.152 0.000 2.552 97 G HA2 -0.185 3.775 3.960 0.001 0.000 0.265 97 G HA3 -0.185 3.775 3.960 0.001 0.000 0.265 97 G C -0.516 174.386 174.900 0.004 0.000 1.234 97 G CA -0.186 44.975 45.100 0.101 0.000 0.944 97 G HN 0.806 nan 8.290 nan 0.000 0.568 98 M N 1.940 121.541 119.600 0.002 0.000 2.268 98 M HA 0.378 4.859 4.480 0.001 0.000 0.349 98 M C 1.628 177.889 176.300 -0.065 0.000 1.485 98 M CA 1.474 56.779 55.300 0.007 0.000 1.094 98 M CB -0.636 31.988 32.600 0.040 0.000 1.843 98 M HN 2.468 nan 8.290 nan 0.000 0.460 99 G N 3.074 111.862 108.800 -0.019 0.000 2.147 99 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 99 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 99 G C 0.289 175.077 174.900 -0.187 0.000 1.005 99 G CA 0.460 45.488 45.100 -0.120 0.000 0.713 99 G HN 0.758 nan 8.290 nan 0.000 0.515 100 K N 0.237 120.561 120.400 -0.126 0.000 2.511 100 K HA 0.307 4.628 4.320 0.001 0.000 0.277 100 K C 1.690 178.248 176.600 -0.071 0.000 1.025 100 K CA 1.417 57.634 56.287 -0.117 0.000 1.112 100 K CB -0.457 32.017 32.500 -0.043 0.000 0.859 100 K HN 1.605 nan 8.250 nan 0.000 0.485 101 G N 3.574 112.328 108.800 -0.077 0.000 2.162 101 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 101 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 101 G C 0.606 175.491 174.900 -0.026 0.000 0.976 101 G CA 0.756 45.839 45.100 -0.030 0.000 0.655 101 G HN 0.773 nan 8.290 nan 0.000 0.533 102 R N -0.634 119.816 120.500 -0.083 0.000 3.372 102 R HA 0.546 4.887 4.340 0.001 0.000 0.150 102 R C 1.363 177.526 176.300 -0.227 0.000 0.739 102 R CA 0.269 56.328 56.100 -0.068 0.000 1.041 102 R CB -0.145 30.186 30.300 0.053 0.000 1.530 102 R HN 0.645 nan 8.270 nan 0.000 0.534 103 A N 1.846 124.340 122.820 -0.543 0.000 2.407 103 A HA 0.598 4.919 4.320 0.001 0.000 0.248 103 A C 0.108 177.483 177.584 -0.348 0.000 1.082 103 A CA -0.052 51.540 52.037 -0.740 0.000 0.785 103 A CB 0.257 18.596 19.000 -1.103 0.000 1.020 103 A HN 0.413 nan 8.150 nan 0.000 0.489 104 A N 1.612 124.294 122.820 -0.229 0.000 2.477 104 A HA 0.395 4.716 4.320 0.001 0.000 0.246 104 A C 0.132 177.640 177.584 -0.126 0.000 1.078 104 A CA -0.127 51.838 52.037 -0.119 0.000 0.770 104 A CB 0.012 18.982 19.000 -0.050 0.000 1.011 104 A HN 0.795 nan 8.150 nan 0.000 0.494 105 D N 2.315 122.667 120.400 -0.079 0.000 2.339 105 D HA 0.313 4.954 4.640 0.001 0.000 0.241 105 D C 0.285 176.588 176.300 0.005 0.000 1.183 105 D CA 0.012 53.975 54.000 -0.062 0.000 0.859 105 D CB 0.610 41.397 40.800 -0.021 0.000 1.067 105 D HN 0.433 nan 8.370 nan 0.000 0.484 106 L N 4.208 125.418 121.223 -0.020 0.000 2.700 106 L HA 0.103 4.443 4.340 0.001 0.000 0.234 106 L C 2.214 179.071 176.870 -0.022 0.000 1.156 106 L CA -0.192 54.651 54.840 0.005 0.000 0.946 106 L CB 0.062 42.120 42.059 -0.003 0.000 1.216 106 L HN 0.374 nan 8.230 nan 0.000 0.493 107 K N -0.256 120.080 120.400 -0.107 0.000 2.147 107 K HA -0.189 4.132 4.320 0.001 0.000 0.205 107 K C 1.474 177.956 176.600 -0.196 0.000 1.049 107 K CA 1.562 57.732 56.287 -0.195 0.000 0.936 107 K CB -0.339 31.977 32.500 -0.307 0.000 0.722 107 K HN 0.171 nan 8.250 nan 0.000 0.446 108 Y N 1.466 121.794 120.300 0.046 0.000 2.286 108 Y HA -0.018 4.532 4.550 0.001 0.000 0.293 108 Y C 2.335 178.260 175.900 0.042 0.000 1.124 108 Y CA 0.291 58.419 58.100 0.046 0.000 1.178 108 Y CB -0.169 38.321 38.460 0.051 0.000 1.010 108 Y HN -0.054 nan 8.280 nan 0.000 0.536 109 I N 0.537 121.207 120.570 0.167 0.000 2.127 109 I HA -0.305 3.866 4.170 0.001 0.000 0.241 109 I C 2.419 178.573 176.117 0.062 0.000 1.075 109 I CA 1.910 63.270 61.300 0.100 0.000 1.334 109 I CB -1.203 36.835 38.000 0.063 0.000 1.040 109 I HN 0.308 nan 8.210 nan 0.000 0.405 110 E N 1.199 121.418 120.200 0.032 0.000 2.085 110 E HA -0.199 4.152 4.350 0.001 0.000 0.194 110 E C 2.252 178.874 176.600 0.037 0.000 0.994 110 E CA 1.639 58.048 56.400 0.014 0.000 0.801 110 E CB -0.064 29.633 29.700 -0.005 0.000 0.743 110 E HN 0.410 nan 8.360 nan 0.000 0.453 111 A N 0.328 123.177 122.820 0.048 0.000 1.908 111 A HA -0.230 4.091 4.320 0.001 0.000 0.218 111 A C 2.507 180.144 177.584 0.088 0.000 1.181 111 A CA 1.549 53.626 52.037 0.066 0.000 0.627 111 A CB -1.056 17.992 19.000 0.080 0.000 0.818 111 A HN 0.566 nan 8.150 nan 0.000 0.445 112 C N -1.118 118.244 119.300 0.103 0.000 2.436 112 C HA 0.019 4.479 4.460 0.001 0.000 0.277 112 C C 3.340 178.406 174.990 0.127 0.000 1.241 112 C CA 0.853 59.937 59.018 0.110 0.000 1.721 112 C CB -1.429 26.379 27.740 0.114 0.000 2.043 112 C HN 0.719 nan 8.230 nan 0.000 0.472 113 A N 0.702 123.589 122.820 0.112 0.000 1.908 113 A HA -0.190 4.130 4.320 0.001 0.000 0.218 113 A C 2.271 179.998 177.584 0.239 0.000 1.181 113 A CA 1.557 53.689 52.037 0.158 0.000 0.627 113 A CB -0.446 18.533 19.000 -0.035 0.000 0.818 113 A HN 0.595 nan 8.150 nan 0.000 0.445 114 R N -0.853 119.729 120.500 0.136 0.000 2.075 114 R HA -0.075 4.266 4.340 0.001 0.000 0.232 114 R C 2.336 178.698 176.300 0.103 0.000 1.126 114 R CA 1.544 57.714 56.100 0.117 0.000 0.963 114 R CB -0.642 29.701 30.300 0.071 0.000 0.858 114 R HN 0.615 nan 8.270 nan 0.000 0.435 115 R N 0.760 121.315 120.500 0.091 0.000 2.096 115 R HA -0.024 4.316 4.340 0.001 0.000 0.235 115 R C 2.362 178.696 176.300 0.056 0.000 1.127 115 R CA 1.084 57.224 56.100 0.067 0.000 0.968 115 R CB -0.243 30.096 30.300 0.066 0.000 0.861 115 R HN 0.140 nan 8.270 nan 0.000 0.440 116 I N -0.635 119.987 120.570 0.085 0.000 2.179 116 I HA -0.274 3.897 4.170 0.001 0.000 0.242 116 I C 2.270 178.354 176.117 -0.055 0.000 1.088 116 I CA 1.117 62.438 61.300 0.034 0.000 1.357 116 I CB -0.271 37.791 38.000 0.104 0.000 1.051 116 I HN 0.093 nan 8.210 nan 0.000 0.409 117 V N 0.355 120.265 119.914 -0.006 0.000 2.515 117 V HA -0.280 3.841 4.120 0.001 0.000 0.250 117 V C 2.318 178.384 176.094 -0.046 0.000 1.058 117 V CA 1.841 64.086 62.300 -0.092 0.000 1.064 117 V CB -0.275 31.575 31.823 0.045 0.000 0.675 117 V HN 0.474 nan 8.190 nan 0.000 0.461 118 Q N -0.138 119.662 119.800 -0.001 0.000 2.119 118 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 118 Q C 1.328 177.317 176.000 -0.018 0.000 0.972 118 Q CA 1.536 57.338 55.803 -0.002 0.000 0.847 118 Q CB -0.076 28.672 28.738 0.015 0.000 0.903 118 Q HN 0.604 nan 8.270 nan 0.000 0.433 119 N N -0.106 118.579 118.700 -0.026 0.000 2.273 119 N HA 0.140 4.880 4.740 0.001 0.000 0.231 119 N C -0.863 174.616 175.510 -0.052 0.000 1.134 119 N CA 0.100 53.133 53.050 -0.029 0.000 0.856 119 N CB 1.169 39.647 38.487 -0.015 0.000 1.068 119 N HN -0.062 nan 8.380 nan 0.000 0.510 120 S N 0.511 116.163 115.700 -0.079 0.000 2.500 120 S HA 0.468 4.938 4.470 0.001 0.000 0.301 120 S C -0.397 174.147 174.600 -0.093 0.000 1.092 120 S CA -0.765 57.371 58.200 -0.106 0.000 1.030 120 S CB 1.987 65.077 63.200 -0.183 0.000 1.031 120 S HN 0.152 nan 8.310 nan 0.000 0.483 121 N N 0.634 119.289 118.700 -0.074 0.000 2.321 121 N HA 0.689 5.429 4.740 0.001 0.000 0.290 121 N C 0.301 175.783 175.510 -0.047 0.000 1.212 121 N CA 0.022 53.038 53.050 -0.057 0.000 0.767 121 N CB 2.086 40.553 38.487 -0.034 0.000 1.494 121 N HN 0.883 nan 8.380 nan 0.000 0.479 122 G N 0.523 109.305 108.800 -0.030 0.000 2.553 122 G HA2 -0.301 3.660 3.960 0.001 0.000 0.242 122 G HA3 -0.301 3.660 3.960 0.001 0.000 0.242 122 G C -0.984 173.921 174.900 0.009 0.000 1.277 122 G CA -0.218 44.887 45.100 0.008 0.000 0.910 122 G HN 0.582 nan 8.290 nan 0.000 0.576 123 Y N 2.512 122.754 120.300 -0.096 0.000 2.327 123 Y HA 0.672 5.223 4.550 0.001 0.000 0.336 123 Y C 0.490 176.297 175.900 -0.155 0.000 1.035 123 Y CA -0.062 57.944 58.100 -0.157 0.000 1.165 123 Y CB 0.775 39.100 38.460 -0.225 0.000 1.181 123 Y HN 0.594 nan 8.280 nan 0.000 0.494 124 K N 6.730 126.701 120.400 -0.715 0.000 2.508 124 K HA 0.498 4.819 4.320 0.001 0.000 0.260 124 K C -1.659 174.503 176.600 -0.729 0.000 0.949 124 K CA -0.880 55.055 56.287 -0.587 0.000 0.834 124 K CB 2.500 34.820 32.500 -0.300 0.000 1.365 124 K HN 0.587 nan 8.250 nan 0.000 0.437 125 I N 2.210 122.495 120.570 -0.476 0.000 2.312 125 I HA 0.208 4.379 4.170 0.001 0.000 0.290 125 I C -0.550 175.456 176.117 -0.186 0.000 1.008 125 I CA -1.032 60.084 61.300 -0.307 0.000 1.226 125 I CB 1.501 39.392 38.000 -0.181 0.000 1.371 125 I HN 0.144 nan 8.210 nan 0.000 0.468 126 V N 5.579 125.437 119.914 -0.093 0.000 2.350 126 V HA 0.327 4.447 4.120 0.001 0.000 0.276 126 V C 0.145 176.242 176.094 0.005 0.000 1.028 126 V CA -0.281 62.020 62.300 0.001 0.000 0.860 126 V CB 1.362 33.305 31.823 0.201 0.000 0.990 126 V HN 0.707 nan 8.190 nan 0.000 0.453 127 T N 4.481 119.016 114.554 -0.032 0.000 2.791 127 T HA 0.302 4.653 4.350 0.001 0.000 0.288 127 T C -0.202 174.584 174.700 0.144 0.000 0.999 127 T CA -0.359 61.754 62.100 0.023 0.000 0.952 127 T CB 1.187 70.005 68.868 -0.084 0.000 0.938 127 T HN 0.767 nan 8.240 nan 0.000 0.444 128 E N 2.762 123.033 120.200 0.118 0.000 2.052 128 E HA 0.198 4.548 4.350 0.001 0.000 0.283 128 E C 0.887 177.560 176.600 0.122 0.000 1.071 128 E CA -0.218 56.249 56.400 0.112 0.000 0.851 128 E CB 0.464 30.200 29.700 0.060 0.000 1.066 128 E HN 0.548 nan 8.360 nan 0.000 0.396 129 K N 2.265 122.755 120.400 0.151 0.000 2.308 129 K HA 0.128 4.448 4.320 0.001 0.000 0.197 129 K C 0.160 176.763 176.600 0.006 0.000 1.049 129 K CA 0.021 56.355 56.287 0.077 0.000 0.991 129 K CB 0.428 32.963 32.500 0.058 0.000 0.836 129 K HN 0.316 nan 8.250 nan 0.000 0.500 130 S N 1.580 117.299 115.700 0.031 0.000 2.561 130 S HA -0.031 4.439 4.470 0.001 0.000 0.294 130 S C -0.294 174.304 174.600 -0.003 0.000 1.294 130 S CA 0.128 58.338 58.200 0.017 0.000 1.055 130 S CB 0.926 64.153 63.200 0.044 0.000 0.819 130 S HN 0.233 nan 8.310 nan 0.000 0.503 131 T N 3.712 118.257 114.554 -0.015 0.000 2.737 131 T HA 0.447 4.798 4.350 0.001 0.000 0.296 131 T C 0.193 174.895 174.700 0.003 0.000 0.922 131 T CA -0.544 61.544 62.100 -0.021 0.000 1.079 131 T CB -0.116 68.735 68.868 -0.028 0.000 0.892 131 T HN 0.525 nan 8.240 nan 0.000 0.514 132 V N 1.998 121.917 119.914 0.008 0.000 3.102 132 V HA 0.781 4.901 4.120 0.001 0.000 0.312 132 V C -2.914 173.195 176.094 0.026 0.000 1.135 132 V CA -3.261 59.051 62.300 0.020 0.000 1.022 132 V CB 1.480 33.318 31.823 0.025 0.000 1.056 132 V HN 0.428 nan 8.190 nan 0.000 0.436 133 P HA 0.220 nan 4.420 nan 0.000 0.270 133 P C -0.256 177.078 177.300 0.058 0.000 1.223 133 P CA -0.122 63.007 63.100 0.048 0.000 0.785 133 P CB 0.375 32.110 31.700 0.059 0.000 0.923 134 V N 4.683 124.638 119.914 0.069 0.000 2.673 134 V HA -0.009 4.111 4.120 0.001 0.000 0.303 134 V C 1.394 177.538 176.094 0.084 0.000 1.046 134 V CA 0.412 62.769 62.300 0.094 0.000 1.126 134 V CB -0.550 31.334 31.823 0.102 0.000 0.934 134 V HN 0.652 nan 8.190 nan 0.000 0.487 135 R N 1.377 121.946 120.500 0.115 0.000 3.728 135 R HA -0.221 4.120 4.340 0.001 0.000 0.478 135 R C 1.341 177.672 176.300 0.052 0.000 0.932 135 R CA 1.060 57.208 56.100 0.079 0.000 1.317 135 R CB -2.310 27.994 30.300 0.008 0.000 1.987 135 R HN 0.947 nan 8.270 nan 0.000 0.509 136 A N 0.758 123.609 122.820 0.052 0.000 1.933 136 A HA 0.084 4.405 4.320 0.001 0.000 0.218 136 A C 2.315 179.904 177.584 0.010 0.000 1.175 136 A CA 2.079 54.131 52.037 0.025 0.000 0.628 136 A CB -0.368 18.648 19.000 0.025 0.000 0.814 136 A HN 0.523 nan 8.150 nan 0.000 0.444 137 A N -0.462 122.379 122.820 0.035 0.000 1.972 137 A HA -0.172 4.149 4.320 0.001 0.000 0.219 137 A C 1.878 179.459 177.584 -0.005 0.000 1.169 137 A CA 1.746 53.792 52.037 0.015 0.000 0.635 137 A CB -0.487 18.545 19.000 0.053 0.000 0.810 137 A HN 0.630 nan 8.150 nan 0.000 0.446 138 E N -0.134 120.083 120.200 0.028 0.000 2.118 138 E HA -0.139 4.212 4.350 0.001 0.000 0.195 138 E C 2.230 178.803 176.600 -0.045 0.000 0.992 138 E CA 1.378 57.780 56.400 0.004 0.000 0.804 138 E CB -0.057 29.646 29.700 0.007 0.000 0.741 138 E HN 0.631 nan 8.360 nan 0.000 0.458 139 S N 0.217 115.884 115.700 -0.055 0.000 2.368 139 S HA -0.118 4.353 4.470 0.001 0.000 0.224 139 S C 1.931 176.438 174.600 -0.156 0.000 1.029 139 S CA 0.786 58.939 58.200 -0.078 0.000 0.988 139 S CB -0.137 63.029 63.200 -0.056 0.000 0.838 139 S HN 0.251 nan 8.310 nan 0.000 0.462 140 I N 1.225 121.661 120.570 -0.223 0.000 2.179 140 I HA -0.201 3.970 4.170 0.001 0.000 0.242 140 I C 2.702 178.439 176.117 -0.632 0.000 1.088 140 I CA 1.232 62.240 61.300 -0.487 0.000 1.357 140 I CB -0.355 37.363 38.000 -0.470 0.000 1.051 140 I HN 0.176 nan 8.210 nan 0.000 0.409 141 R N 1.586 121.898 120.500 -0.313 0.000 2.096 141 R HA -0.192 4.148 4.340 0.001 0.000 0.240 141 R C 2.318 178.573 176.300 -0.074 0.000 1.139 141 R CA 1.820 57.840 56.100 -0.134 0.000 0.952 141 R CB -0.427 29.858 30.300 -0.025 0.000 0.854 141 R HN 0.241 nan 8.270 nan 0.000 0.436 142 R N -0.448 120.004 120.500 -0.081 0.000 2.092 142 R HA -0.015 4.326 4.340 0.001 0.000 0.231 142 R C 2.396 178.685 176.300 -0.018 0.000 1.119 142 R CA 1.710 57.791 56.100 -0.032 0.000 0.970 142 R CB -0.388 29.893 30.300 -0.032 0.000 0.864 142 R HN 0.286 nan 8.270 nan 0.000 0.440 143 I N -0.035 120.490 120.570 -0.076 0.000 2.226 143 I HA -0.296 3.875 4.170 0.001 0.000 0.245 143 I C 1.961 178.171 176.117 0.155 0.000 1.100 143 I CA 1.574 62.868 61.300 -0.010 0.000 1.374 143 I CB -0.291 37.663 38.000 -0.075 0.000 1.057 143 I HN 0.143 nan 8.210 nan 0.000 0.413 144 F N 0.829 120.778 119.950 -0.002 0.000 2.134 144 F HA -0.240 4.287 4.527 0.001 0.000 0.299 144 F C 2.315 178.112 175.800 -0.006 0.000 1.097 144 F CA 0.484 58.478 58.000 -0.009 0.000 1.264 144 F CB -0.336 38.653 39.000 -0.017 0.000 1.001 144 F HN 0.129 nan 8.300 nan 0.000 0.479 145 D N 0.517 121.029 120.400 0.186 0.000 2.218 145 D HA -0.123 4.518 4.640 0.001 0.000 0.204 145 D C 2.019 178.361 176.300 0.071 0.000 0.976 145 D CA 1.067 55.127 54.000 0.101 0.000 0.853 145 D CB -0.270 40.571 40.800 0.068 0.000 0.939 145 D HN 0.223 nan 8.370 nan 0.000 0.481 146 A N -0.012 122.851 122.820 0.072 0.000 2.218 146 A HA 0.016 4.336 4.320 0.001 0.000 0.209 146 A C 1.034 178.648 177.584 0.051 0.000 1.168 146 A CA 0.283 52.350 52.037 0.050 0.000 0.804 146 A CB 0.158 19.183 19.000 0.041 0.000 0.834 146 A HN 0.053 nan 8.150 nan 0.000 0.482 147 N N 0.184 118.924 118.700 0.068 0.000 2.610 147 N HA 0.073 4.813 4.740 0.001 0.000 0.307 147 N C -0.474 175.053 175.510 0.029 0.000 1.813 147 N CA 0.044 53.125 53.050 0.051 0.000 0.901 147 N CB 0.835 39.365 38.487 0.073 0.000 1.354 147 N HN 0.209 nan 8.380 nan 0.000 0.491 148 T N 0.550 115.118 114.554 0.023 0.000 2.813 148 T HA 0.278 4.628 4.350 0.001 0.000 0.297 148 T C -0.034 174.662 174.700 -0.007 0.000 1.036 148 T CA 0.425 62.527 62.100 0.004 0.000 1.044 148 T CB 0.874 69.748 68.868 0.011 0.000 0.993 148 T HN 0.140 nan 8.240 nan 0.000 0.535 149 K N 2.528 122.917 120.400 -0.019 0.000 2.482 149 K HA 0.468 4.789 4.320 0.001 0.000 0.257 149 K C -2.807 173.783 176.600 -0.015 0.000 0.969 149 K CA -2.121 54.155 56.287 -0.018 0.000 0.842 149 K CB 1.734 34.217 32.500 -0.029 0.000 1.359 149 K HN 0.318 nan 8.250 nan 0.000 0.441 150 P HA 0.010 nan 4.420 nan 0.000 0.263 150 P C 0.135 177.429 177.300 -0.011 0.000 1.195 150 P CA 1.014 64.109 63.100 -0.008 0.000 0.762 150 P CB -0.059 31.637 31.700 -0.006 0.000 0.799 151 N N 0.358 119.054 118.700 -0.007 0.000 2.828 151 N HA -0.230 4.510 4.740 0.001 0.000 0.248 151 N C -0.017 175.486 175.510 -0.011 0.000 1.044 151 N CA 1.009 54.056 53.050 -0.005 0.000 0.851 151 N CB -2.202 36.284 38.487 -0.003 0.000 1.136 151 N HN 0.464 nan 8.380 nan 0.000 0.572 152 L N 1.200 122.408 121.223 -0.027 0.000 2.319 152 L HA 0.658 4.999 4.340 0.001 0.000 0.280 152 L C 0.068 176.908 176.870 -0.050 0.000 1.099 152 L CA -0.516 54.290 54.840 -0.056 0.000 0.828 152 L CB 1.399 43.409 42.059 -0.081 0.000 1.150 152 L HN 0.496 nan 8.230 nan 0.000 0.442 153 N N 5.562 124.224 118.700 -0.062 0.000 2.648 153 N HA 0.305 5.046 4.740 0.001 0.000 0.261 153 N C -1.817 173.584 175.510 -0.181 0.000 1.138 153 N CA -0.318 52.705 53.050 -0.045 0.000 0.804 153 N CB 0.444 38.982 38.487 0.085 0.000 1.237 153 N HN 0.592 nan 8.380 nan 0.000 0.532 154 L N 2.270 123.369 121.223 -0.206 0.000 2.272 154 L HA 0.459 4.800 4.340 0.001 0.000 0.289 154 L C 0.120 176.925 176.870 -0.108 0.000 1.032 154 L CA -0.730 53.938 54.840 -0.288 0.000 0.810 154 L CB 1.347 43.077 42.059 -0.548 0.000 1.205 154 L HN 0.236 nan 8.230 nan 0.000 0.422 155 Q N 3.132 122.823 119.800 -0.182 0.000 2.256 155 Q HA 0.487 4.828 4.340 0.001 0.000 0.257 155 Q C -0.723 175.284 176.000 0.012 0.000 0.936 155 Q CA -0.597 55.166 55.803 -0.067 0.000 0.903 155 Q CB 3.017 31.677 28.738 -0.130 0.000 1.263 155 Q HN 0.326 nan 8.270 nan 0.000 0.440 156 V N 4.309 124.260 119.914 0.062 0.000 2.384 156 V HA 0.493 4.614 4.120 0.001 0.000 0.287 156 V C 0.014 176.128 176.094 0.034 0.000 1.020 156 V CA -0.492 61.848 62.300 0.065 0.000 0.850 156 V CB 1.266 33.122 31.823 0.054 0.000 0.987 156 V HN 0.563 nan 8.190 nan 0.000 0.436 157 L N 2.938 124.177 121.223 0.027 0.000 2.301 157 L HA 0.711 5.051 4.340 0.001 0.000 0.264 157 L C 0.046 176.938 176.870 0.037 0.000 1.016 157 L CA -0.555 54.300 54.840 0.025 0.000 0.821 157 L CB 2.247 44.322 42.059 0.027 0.000 1.346 157 L HN 0.614 nan 8.230 nan 0.000 0.429 158 S N 0.891 116.609 115.700 0.030 0.000 2.472 158 S HA 0.406 4.877 4.470 0.001 0.000 0.303 158 S C -0.671 173.960 174.600 0.050 0.000 1.099 158 S CA -0.561 57.660 58.200 0.035 0.000 1.077 158 S CB 0.748 63.953 63.200 0.008 0.000 1.031 158 S HN 0.743 nan 8.310 nan 0.000 0.487 159 N N 4.602 123.344 118.700 0.071 0.000 2.732 159 N HA 0.287 5.028 4.740 0.001 0.000 0.235 159 N C -3.072 172.435 175.510 -0.005 0.000 1.466 159 N CA -1.287 51.813 53.050 0.084 0.000 0.751 159 N CB 1.045 39.681 38.487 0.247 0.000 1.317 159 N HN 0.342 nan 8.380 nan 0.000 0.525 160 P HA 0.041 nan 4.420 nan 0.000 0.268 160 P C -0.607 176.379 177.300 -0.522 0.000 1.208 160 P CA 0.278 63.186 63.100 -0.320 0.000 0.777 160 P CB 0.732 32.184 31.700 -0.414 0.000 0.875 161 E N 0.717 120.596 120.200 -0.534 0.000 2.183 161 E HA 0.409 4.760 4.350 0.001 0.000 0.271 161 E C -1.051 175.215 176.600 -0.557 0.000 0.919 161 E CA -0.337 55.810 56.400 -0.421 0.000 0.781 161 E CB 0.363 29.956 29.700 -0.178 0.000 1.140 161 E HN 0.247 nan 8.360 nan 0.000 0.402 162 F N 2.777 122.726 119.950 -0.000 0.000 2.706 162 F HA 0.233 4.761 4.527 0.001 0.000 0.313 162 F C 0.153 175.965 175.800 0.019 0.000 1.096 162 F CA -0.566 57.436 58.000 0.002 0.000 1.219 162 F CB -0.143 38.843 39.000 -0.024 0.000 1.051 162 F HN 0.359 nan 8.300 nan 0.000 0.568 163 L N 0.527 121.841 121.223 0.150 0.000 2.499 163 L HA 0.542 4.883 4.340 0.001 0.000 0.281 163 L C 0.089 177.025 176.870 0.111 0.000 1.234 163 L CA -0.687 54.227 54.840 0.123 0.000 0.839 163 L CB -0.185 41.934 42.059 0.100 0.000 1.104 163 L HN 0.021 nan 8.230 nan 0.000 0.500 164 A N 1.943 124.827 122.820 0.108 0.000 2.317 164 A HA 0.538 4.859 4.320 0.001 0.000 0.327 164 A C -0.089 177.553 177.584 0.097 0.000 1.178 164 A CA -0.729 51.370 52.037 0.104 0.000 0.817 164 A CB 0.250 19.323 19.000 0.122 0.000 1.189 164 A HN 0.854 nan 8.150 nan 0.000 0.489 165 E N 0.234 120.507 120.200 0.120 0.000 2.415 165 E HA 0.359 4.710 4.350 0.001 0.000 0.262 165 E C 1.205 177.822 176.600 0.029 0.000 1.038 165 E CA 1.078 57.552 56.400 0.124 0.000 0.921 165 E CB 0.456 30.274 29.700 0.197 0.000 0.950 165 E HN 1.284 nan 8.360 nan 0.000 0.438 166 G N 1.945 110.749 108.800 0.006 0.000 2.336 166 G HA2 -0.335 3.626 3.960 0.001 0.000 0.233 166 G HA3 -0.335 3.626 3.960 0.001 0.000 0.233 166 G C 0.859 175.739 174.900 -0.034 0.000 1.053 166 G CA 0.566 45.634 45.100 -0.053 0.000 0.625 166 G HN 0.654 nan 8.290 nan 0.000 0.511 167 T N -2.208 112.347 114.554 0.002 0.000 3.288 167 T HA 0.718 5.069 4.350 0.001 0.000 0.293 167 T C 1.923 176.646 174.700 0.038 0.000 1.008 167 T CA 1.251 63.362 62.100 0.018 0.000 0.929 167 T CB 0.757 69.645 68.868 0.034 0.000 1.152 167 T HN 1.424 nan 8.240 nan 0.000 0.517 168 A N 2.357 125.202 122.820 0.042 0.000 1.892 168 A HA 0.012 4.333 4.320 0.001 0.000 0.218 168 A C 2.167 179.784 177.584 0.054 0.000 1.188 168 A CA 1.358 53.433 52.037 0.063 0.000 0.631 168 A CB -0.623 18.424 19.000 0.078 0.000 0.822 168 A HN 0.513 nan 8.150 nan 0.000 0.447 169 I N -0.099 120.487 120.570 0.026 0.000 2.233 169 I HA -0.192 3.978 4.170 0.001 0.000 0.243 169 I C 3.068 179.207 176.117 0.038 0.000 1.093 169 I CA 1.874 63.183 61.300 0.015 0.000 1.380 169 I CB -1.550 36.437 38.000 -0.023 0.000 1.067 169 I HN 0.502 nan 8.210 nan 0.000 0.413 170 K N 0.716 121.139 120.400 0.038 0.000 2.032 170 K HA -0.220 4.100 4.320 0.001 0.000 0.209 170 K C 1.758 178.408 176.600 0.082 0.000 1.048 170 K CA 2.087 58.407 56.287 0.056 0.000 0.927 170 K CB -1.115 31.411 32.500 0.044 0.000 0.712 170 K HN 0.337 nan 8.250 nan 0.000 0.441 171 D N 0.384 120.834 120.400 0.083 0.000 2.117 171 D HA -0.057 4.584 4.640 0.001 0.000 0.197 171 D C 1.955 178.341 176.300 0.143 0.000 0.987 171 D CA 1.110 55.170 54.000 0.101 0.000 0.829 171 D CB -0.097 40.762 40.800 0.098 0.000 0.961 171 D HN 0.418 nan 8.370 nan 0.000 0.460 172 L N 0.325 121.640 121.223 0.153 0.000 2.109 172 L HA -0.081 4.260 4.340 0.001 0.000 0.207 172 L C 2.269 179.356 176.870 0.361 0.000 1.086 172 L CA 1.011 55.990 54.840 0.232 0.000 0.760 172 L CB -0.134 42.023 42.059 0.162 0.000 0.910 172 L HN -0.070 nan 8.230 nan 0.000 0.437 173 K N -0.500 120.043 120.400 0.237 0.000 2.296 173 K HA -0.050 4.270 4.320 0.001 0.000 0.200 173 K C 0.462 177.273 176.600 0.352 0.000 1.048 173 K CA 0.536 56.985 56.287 0.271 0.000 0.966 173 K CB 0.072 32.642 32.500 0.116 0.000 0.754 173 K HN 0.073 nan 8.250 nan 0.000 0.466 174 N N 0.715 119.555 118.700 0.234 0.000 2.703 174 N HA 0.128 4.869 4.740 0.001 0.000 0.283 174 N C -2.913 172.662 175.510 0.107 0.000 1.851 174 N CA -1.812 51.336 53.050 0.163 0.000 0.826 174 N CB 0.801 39.357 38.487 0.114 0.000 1.239 174 N HN -0.112 nan 8.380 nan 0.000 0.495 175 P HA 0.227 nan 4.420 nan 0.000 0.275 175 P C 0.123 177.418 177.300 -0.009 0.000 1.227 175 P CA -0.080 63.052 63.100 0.054 0.000 0.781 175 P CB 1.508 33.237 31.700 0.049 0.000 0.906 176 D N 1.362 121.738 120.400 -0.039 0.000 2.123 176 D HA -0.115 4.525 4.640 0.001 0.000 0.196 176 D C 1.104 177.331 176.300 -0.120 0.000 0.992 176 D CA 1.756 55.705 54.000 -0.085 0.000 0.833 176 D CB 0.174 40.899 40.800 -0.125 0.000 0.954 176 D HN 0.488 nan 8.370 nan 0.000 0.455 177 R N -0.839 119.572 120.500 -0.148 0.000 2.692 177 R HA 0.486 4.827 4.340 0.001 0.000 0.269 177 R C -1.745 174.488 176.300 -0.112 0.000 1.030 177 R CA -0.764 55.243 56.100 -0.154 0.000 0.882 177 R CB 0.811 30.991 30.300 -0.199 0.000 1.250 177 R HN -0.164 nan 8.270 nan 0.000 0.465 178 V N 1.895 121.728 119.914 -0.135 0.000 2.555 178 V HA 0.516 4.636 4.120 0.001 0.000 0.302 178 V C -0.775 175.270 176.094 -0.082 0.000 1.038 178 V CA -0.946 61.255 62.300 -0.165 0.000 0.887 178 V CB 1.610 33.164 31.823 -0.448 0.000 0.991 178 V HN 0.643 nan 8.190 nan 0.000 0.434 179 L N 6.591 127.831 121.223 0.028 0.000 2.356 179 L HA 0.714 5.054 4.340 0.001 0.000 0.277 179 L C -0.832 176.044 176.870 0.009 0.000 0.996 179 L CA 0.086 54.959 54.840 0.055 0.000 0.822 179 L CB 1.312 43.503 42.059 0.221 0.000 1.256 179 L HN 0.558 nan 8.230 nan 0.000 0.413 180 I N 4.278 124.843 120.570 -0.007 0.000 2.533 180 I HA 0.642 4.813 4.170 0.001 0.000 0.290 180 I C 0.182 176.285 176.117 -0.023 0.000 1.056 180 I CA -0.581 60.724 61.300 0.008 0.000 1.057 180 I CB 2.171 40.193 38.000 0.037 0.000 1.240 180 I HN 0.730 nan 8.210 nan 0.000 0.423 181 G N 3.251 112.032 108.800 -0.031 0.000 2.461 181 G HA2 0.797 4.758 3.960 0.001 0.000 0.323 181 G HA3 0.797 4.758 3.960 0.001 0.000 0.323 181 G C -0.720 174.141 174.900 -0.065 0.000 1.229 181 G CA -0.726 44.323 45.100 -0.086 0.000 0.941 181 G HN 0.872 nan 8.290 nan 0.000 0.477 182 G N 0.698 109.443 108.800 -0.092 0.000 2.660 182 G HA2 0.508 4.468 3.960 0.001 0.000 0.290 182 G HA3 0.508 4.468 3.960 0.001 0.000 0.290 182 G C -1.446 173.412 174.900 -0.070 0.000 1.432 182 G CA -0.810 44.259 45.100 -0.052 0.000 0.807 182 G HN 0.474 nan 8.290 nan 0.000 0.485 183 D N 0.090 120.482 120.400 -0.014 0.000 2.400 183 D HA 0.404 5.044 4.640 0.001 0.000 0.238 183 D C 1.542 177.843 176.300 0.001 0.000 1.157 183 D CA 0.639 54.647 54.000 0.013 0.000 0.889 183 D CB 0.944 41.781 40.800 0.062 0.000 1.199 183 D HN 0.687 nan 8.370 nan 0.000 0.436 184 E N 0.408 120.617 120.200 0.015 0.000 2.516 184 E HA -0.005 4.345 4.350 0.001 0.000 0.199 184 E C 0.995 177.609 176.600 0.024 0.000 1.069 184 E CA 0.550 56.958 56.400 0.013 0.000 0.876 184 E CB -0.897 28.819 29.700 0.027 0.000 0.843 184 E HN 0.552 nan 8.360 nan 0.000 0.530 185 T N -2.714 111.859 114.554 0.033 0.000 2.813 185 T HA 0.259 4.609 4.350 0.001 0.000 0.297 185 T C -1.578 173.137 174.700 0.024 0.000 1.036 185 T CA -0.764 61.355 62.100 0.031 0.000 1.044 185 T CB 1.380 70.271 68.868 0.039 0.000 0.993 185 T HN -0.090 nan 8.240 nan 0.000 0.535 186 P HA -0.096 nan 4.420 nan 0.000 0.215 186 P C 1.671 178.982 177.300 0.020 0.000 1.153 186 P CA 0.992 64.101 63.100 0.016 0.000 0.853 186 P CB 0.077 31.784 31.700 0.010 0.000 0.788 187 E N -0.676 119.540 120.200 0.027 0.000 2.077 187 E HA -0.101 4.249 4.350 0.001 0.000 0.193 187 E C 2.297 178.928 176.600 0.052 0.000 0.989 187 E CA 1.565 57.990 56.400 0.042 0.000 0.800 187 E CB -1.101 28.631 29.700 0.054 0.000 0.746 187 E HN 0.254 nan 8.360 nan 0.000 0.452 188 G N 1.562 110.387 108.800 0.041 0.000 2.446 188 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 188 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 188 G C 1.542 176.461 174.900 0.030 0.000 1.168 188 G CA 0.531 45.651 45.100 0.035 0.000 0.771 188 G HN 0.149 nan 8.290 nan 0.000 0.551 189 Q N 0.076 119.891 119.800 0.025 0.000 2.167 189 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 189 Q C 2.968 178.990 176.000 0.037 0.000 0.970 189 Q CA 1.710 57.526 55.803 0.022 0.000 0.855 189 Q CB -0.589 28.158 28.738 0.014 0.000 0.911 189 Q HN 0.585 nan 8.270 nan 0.000 0.438 190 R N 0.690 121.215 120.500 0.042 0.000 2.115 190 R HA 0.153 4.493 4.340 0.001 0.000 0.226 190 R C 2.197 178.554 176.300 0.096 0.000 1.100 190 R CA 1.477 57.611 56.100 0.056 0.000 0.980 190 R CB -1.198 29.117 30.300 0.026 0.000 0.875 190 R HN 0.371 nan 8.270 nan 0.000 0.445 191 A N 0.421 123.298 122.820 0.095 0.000 1.873 191 A HA 0.025 4.346 4.320 0.001 0.000 0.215 191 A C 2.554 180.191 177.584 0.088 0.000 1.186 191 A CA 1.590 53.688 52.037 0.101 0.000 0.616 191 A CB -0.552 18.480 19.000 0.054 0.000 0.823 191 A HN 0.307 nan 8.150 nan 0.000 0.442 192 V N 0.047 119.998 119.914 0.063 0.000 2.287 192 V HA -0.298 3.823 4.120 0.001 0.000 0.248 192 V C 2.786 178.925 176.094 0.076 0.000 1.053 192 V CA 2.447 64.782 62.300 0.059 0.000 1.027 192 V CB -0.746 31.095 31.823 0.030 0.000 0.646 192 V HN 0.696 nan 8.190 nan 0.000 0.447 193 Q N 0.309 120.153 119.800 0.074 0.000 2.170 193 Q HA -0.094 4.247 4.340 0.001 0.000 0.203 193 Q C 2.084 178.145 176.000 0.103 0.000 0.976 193 Q CA 1.992 57.840 55.803 0.076 0.000 0.858 193 Q CB -0.582 28.193 28.738 0.062 0.000 0.907 193 Q HN 0.614 nan 8.270 nan 0.000 0.433 194 A N -0.150 122.755 122.820 0.142 0.000 1.930 194 A HA -0.101 4.220 4.320 0.001 0.000 0.217 194 A C 1.950 179.616 177.584 0.137 0.000 1.175 194 A CA 1.346 53.495 52.037 0.186 0.000 0.627 194 A CB -0.692 18.521 19.000 0.357 0.000 0.815 194 A HN 0.442 nan 8.150 nan 0.000 0.443 195 L N -0.297 121.000 121.223 0.124 0.000 2.093 195 L HA -0.116 4.224 4.340 0.001 0.000 0.208 195 L C 2.432 179.405 176.870 0.172 0.000 1.085 195 L CA 1.834 56.743 54.840 0.115 0.000 0.755 195 L CB -0.888 41.256 42.059 0.141 0.000 0.904 195 L HN 0.464 nan 8.230 nan 0.000 0.435 196 C N -0.441 118.961 119.300 0.169 0.000 2.413 196 C HA -0.179 4.282 4.460 0.001 0.000 0.276 196 C C 2.999 178.063 174.990 0.124 0.000 1.248 196 C CA 0.748 59.863 59.018 0.161 0.000 1.742 196 C CB -1.632 26.161 27.740 0.088 0.000 2.017 196 C HN 0.710 nan 8.230 nan 0.000 0.481 197 A N 0.157 123.038 122.820 0.102 0.000 1.940 197 A HA -0.105 4.216 4.320 0.001 0.000 0.219 197 A C 2.267 179.967 177.584 0.193 0.000 1.176 197 A CA 2.167 54.264 52.037 0.101 0.000 0.631 197 A CB -0.668 18.384 19.000 0.087 0.000 0.814 197 A HN 0.391 nan 8.150 nan 0.000 0.446 198 V N -1.542 118.448 119.914 0.127 0.000 2.261 198 V HA -0.304 3.816 4.120 0.001 0.000 0.246 198 V C 2.338 178.479 176.094 0.079 0.000 1.047 198 V CA 2.082 64.429 62.300 0.078 0.000 1.015 198 V CB -1.119 30.620 31.823 -0.140 0.000 0.642 198 V HN 0.694 nan 8.190 nan 0.000 0.446 199 Y N 0.427 120.711 120.300 -0.027 0.000 2.293 199 Y HA -0.162 4.388 4.550 0.001 0.000 0.291 199 Y C 2.513 178.129 175.900 -0.474 0.000 1.137 199 Y CA 1.341 59.138 58.100 -0.504 0.000 1.202 199 Y CB -0.173 38.046 38.460 -0.400 0.000 0.990 199 Y HN 0.327 nan 8.280 nan 0.000 0.537 200 E N -0.894 119.302 120.200 -0.006 0.000 2.472 200 E HA -0.171 4.180 4.350 0.001 0.000 0.200 200 E C 1.203 177.819 176.600 0.026 0.000 1.046 200 E CA 0.464 56.850 56.400 -0.024 0.000 0.871 200 E CB -0.141 29.546 29.700 -0.021 0.000 0.806 200 E HN 0.648 nan 8.360 nan 0.000 0.533 201 H N -1.069 118.063 119.070 0.103 0.000 2.456 201 H HA -0.154 4.403 4.556 0.001 0.000 0.296 201 H C 1.356 176.898 175.328 0.356 0.000 1.079 201 H CA 1.848 58.039 56.048 0.238 0.000 1.322 201 H CB -0.047 29.918 29.762 0.339 0.000 1.388 201 H HN 0.519 nan 8.280 nan 0.000 0.538 202 W N -2.405 118.998 121.300 0.171 0.000 2.199 202 W HA 0.433 5.094 4.660 0.001 0.000 0.264 202 W C -1.278 175.304 176.519 0.106 0.000 0.923 202 W CA -0.155 57.261 57.345 0.118 0.000 1.221 202 W CB 0.448 29.978 29.460 0.117 0.000 0.974 202 W HN -0.308 nan 8.180 nan 0.000 0.562 203 V N 3.933 123.629 119.914 -0.363 0.000 2.370 203 V HA 0.402 4.522 4.120 0.001 0.000 0.283 203 V C -1.964 174.042 176.094 -0.147 0.000 1.023 203 V CA -2.092 60.018 62.300 -0.318 0.000 0.857 203 V CB 1.159 32.678 31.823 -0.507 0.000 0.985 203 V HN -0.263 nan 8.190 nan 0.000 0.443 204 P HA 0.075 nan 4.420 nan 0.000 0.264 204 P C 0.606 177.865 177.300 -0.068 0.000 1.183 204 P CA -0.123 62.944 63.100 -0.055 0.000 0.763 204 P CB 0.601 32.279 31.700 -0.037 0.000 0.807 205 R N 4.317 124.786 120.500 -0.052 0.000 2.127 205 R HA -0.199 4.142 4.340 0.001 0.000 0.238 205 R C 1.822 178.092 176.300 -0.051 0.000 1.134 205 R CA 2.097 58.168 56.100 -0.048 0.000 0.975 205 R CB -0.859 29.421 30.300 -0.034 0.000 0.865 205 R HN 0.631 nan 8.270 nan 0.000 0.447 206 E N -0.087 120.084 120.200 -0.047 0.000 2.204 206 E HA -0.202 4.148 4.350 0.001 0.000 0.195 206 E C 1.116 177.679 176.600 -0.062 0.000 0.990 206 E CA 1.253 57.624 56.400 -0.048 0.000 0.821 206 E CB -0.196 29.480 29.700 -0.040 0.000 0.750 206 E HN 0.270 nan 8.360 nan 0.000 0.477 207 K N 0.490 120.846 120.400 -0.073 0.000 2.487 207 K HA 0.199 4.520 4.320 0.001 0.000 0.192 207 K C 0.068 176.603 176.600 -0.109 0.000 1.027 207 K CA 0.100 56.333 56.287 -0.091 0.000 1.054 207 K CB 0.241 32.685 32.500 -0.093 0.000 0.824 207 K HN 0.216 nan 8.250 nan 0.000 0.510 208 I N 2.424 122.936 120.570 -0.097 0.000 2.328 208 I HA 0.173 4.344 4.170 0.001 0.000 0.287 208 I C -0.462 175.611 176.117 -0.075 0.000 1.012 208 I CA -0.619 60.621 61.300 -0.100 0.000 1.195 208 I CB 0.944 38.893 38.000 -0.086 0.000 1.350 208 I HN -0.127 nan 8.210 nan 0.000 0.464 209 L N 6.438 127.615 121.223 -0.077 0.000 2.292 209 L HA 0.485 4.826 4.340 0.001 0.000 0.284 209 L C 0.424 177.263 176.870 -0.052 0.000 1.065 209 L CA -0.367 54.435 54.840 -0.064 0.000 0.806 209 L CB 1.446 43.462 42.059 -0.072 0.000 1.175 209 L HN 0.593 nan 8.230 nan 0.000 0.431 210 T N -1.093 113.430 114.554 -0.050 0.000 2.863 210 T HA 0.713 5.063 4.350 0.001 0.000 0.285 210 T C -0.369 174.287 174.700 -0.073 0.000 1.009 210 T CA -0.594 61.476 62.100 -0.050 0.000 0.989 210 T CB 2.435 71.282 68.868 -0.034 0.000 1.004 210 T HN 0.642 nan 8.240 nan 0.000 0.455 211 T N 1.236 115.731 114.554 -0.099 0.000 2.630 211 T HA 0.509 4.859 4.350 0.001 0.000 0.300 211 T C -1.254 173.306 174.700 -0.234 0.000 1.261 211 T CA -0.634 61.373 62.100 -0.155 0.000 1.060 211 T CB 0.789 69.561 68.868 -0.161 0.000 1.670 211 T HN 0.974 nan 8.240 nan 0.000 0.473 212 N N -0.011 118.444 118.700 -0.409 0.000 2.476 212 N HA 0.299 5.039 4.740 0.001 0.000 0.275 212 N C 1.272 176.416 175.510 -0.611 0.000 1.190 212 N CA 0.245 52.898 53.050 -0.661 0.000 0.977 212 N CB 0.269 37.994 38.487 -1.270 0.000 1.200 212 N HN 0.716 nan 8.380 nan 0.000 0.515 213 T N -3.130 111.132 114.554 -0.487 0.000 2.788 213 T HA -0.182 4.169 4.350 0.001 0.000 0.268 213 T C 1.334 175.990 174.700 -0.073 0.000 1.044 213 T CA 1.441 63.447 62.100 -0.157 0.000 1.139 213 T CB -0.730 68.160 68.868 0.037 0.000 0.867 213 T HN 0.811 nan 8.240 nan 0.000 0.454 214 W N 1.806 123.109 121.300 0.006 0.000 2.453 214 W HA 0.330 4.991 4.660 0.001 0.000 0.289 214 W C 2.149 178.673 176.519 0.007 0.000 1.215 214 W CA 0.425 57.773 57.345 0.005 0.000 1.297 214 W CB -0.662 28.800 29.460 0.003 0.000 1.113 214 W HN 0.086 nan 8.180 nan 0.000 0.551 215 S N 0.732 116.261 115.700 -0.285 0.000 2.383 215 S HA -0.253 4.218 4.470 0.001 0.000 0.227 215 S C 2.009 176.565 174.600 -0.073 0.000 1.026 215 S CA 1.610 59.731 58.200 -0.132 0.000 0.981 215 S CB -0.853 62.209 63.200 -0.229 0.000 0.818 215 S HN 0.427 nan 8.310 nan 0.000 0.472 216 S N 1.416 117.054 115.700 -0.104 0.000 2.356 216 S HA -0.175 4.296 4.470 0.001 0.000 0.223 216 S C 1.831 176.435 174.600 0.006 0.000 1.032 216 S CA 1.378 59.556 58.200 -0.036 0.000 1.005 216 S CB -0.340 62.829 63.200 -0.051 0.000 0.867 216 S HN 0.561 nan 8.310 nan 0.000 0.449 217 E N 0.219 120.428 120.200 0.015 0.000 2.085 217 E HA -0.152 4.199 4.350 0.001 0.000 0.194 217 E C 2.059 178.683 176.600 0.039 0.000 0.994 217 E CA 1.359 57.779 56.400 0.034 0.000 0.801 217 E CB -0.268 29.472 29.700 0.067 0.000 0.743 217 E HN 0.398 nan 8.360 nan 0.000 0.453 218 L N 0.693 121.948 121.223 0.054 0.000 2.093 218 L HA -0.110 4.231 4.340 0.001 0.000 0.208 218 L C 2.081 178.967 176.870 0.028 0.000 1.085 218 L CA 1.633 56.501 54.840 0.046 0.000 0.755 218 L CB -0.320 41.782 42.059 0.072 0.000 0.904 218 L HN -0.079 nan 8.230 nan 0.000 0.435 219 S N -0.339 115.381 115.700 0.033 0.000 2.368 219 S HA -0.212 4.258 4.470 0.001 0.000 0.225 219 S C 1.918 176.572 174.600 0.090 0.000 1.030 219 S CA 1.506 59.728 58.200 0.036 0.000 0.999 219 S CB -0.318 62.907 63.200 0.042 0.000 0.844 219 S HN 0.402 nan 8.310 nan 0.000 0.459 220 K N 1.964 122.433 120.400 0.115 0.000 2.026 220 K HA 0.056 4.376 4.320 0.001 0.000 0.208 220 K C 1.829 178.470 176.600 0.068 0.000 1.048 220 K CA 1.332 57.700 56.287 0.136 0.000 0.929 220 K CB -0.795 31.687 32.500 -0.030 0.000 0.713 220 K HN 0.322 nan 8.250 nan 0.000 0.439 221 L N 0.172 121.401 121.223 0.011 0.000 2.046 221 L HA -0.149 4.191 4.340 0.001 0.000 0.208 221 L C 2.536 179.347 176.870 -0.098 0.000 1.077 221 L CA 1.383 56.199 54.840 -0.040 0.000 0.747 221 L CB -0.764 41.265 42.059 -0.051 0.000 0.896 221 L HN 0.311 nan 8.230 nan 0.000 0.432 222 A N 0.119 122.896 122.820 -0.073 0.000 1.877 222 A HA -0.198 4.123 4.320 0.001 0.000 0.216 222 A C 2.559 180.159 177.584 0.026 0.000 1.186 222 A CA 1.865 53.868 52.037 -0.057 0.000 0.620 222 A CB -0.786 18.220 19.000 0.009 0.000 0.822 222 A HN 0.407 nan 8.150 nan 0.000 0.443 223 A N 0.156 122.973 122.820 -0.006 0.000 1.883 223 A HA -0.238 4.083 4.320 0.001 0.000 0.217 223 A C 1.942 179.524 177.584 -0.004 0.000 1.186 223 A CA 2.090 54.114 52.037 -0.022 0.000 0.624 223 A CB -0.743 18.264 19.000 0.013 0.000 0.822 223 A HN 0.534 nan 8.150 nan 0.000 0.444 224 N N 0.226 118.925 118.700 -0.003 0.000 2.166 224 N HA -0.085 4.655 4.740 0.001 0.000 0.186 224 N C 1.808 177.098 175.510 -0.367 0.000 1.019 224 N CA 1.565 54.550 53.050 -0.109 0.000 0.856 224 N CB -0.522 37.999 38.487 0.056 0.000 0.993 224 N HN 0.477 nan 8.380 nan 0.000 0.426 225 A N -0.138 122.513 122.820 -0.280 0.000 1.902 225 A HA -0.072 4.249 4.320 0.001 0.000 0.217 225 A C 2.000 179.495 177.584 -0.148 0.000 1.181 225 A CA 0.939 52.739 52.037 -0.395 0.000 0.623 225 A CB -0.890 17.550 19.000 -0.933 0.000 0.818 225 A HN 0.202 nan 8.150 nan 0.000 0.443 226 F N 0.017 119.872 119.950 -0.159 0.000 2.134 226 F HA -0.130 4.398 4.527 0.001 0.000 0.299 226 F C 2.139 177.887 175.800 -0.086 0.000 1.097 226 F CA 1.474 59.484 58.000 0.016 0.000 1.264 226 F CB -0.442 38.561 39.000 0.004 0.000 1.001 226 F HN 0.101 nan 8.300 nan 0.000 0.479 227 L N -0.761 120.422 121.223 -0.067 0.000 1.994 227 L HA -0.218 4.122 4.340 0.001 0.000 0.208 227 L C 2.718 179.450 176.870 -0.229 0.000 1.071 227 L CA 1.285 56.016 54.840 -0.182 0.000 0.745 227 L CB -1.067 40.818 42.059 -0.291 0.000 0.892 227 L HN 0.116 nan 8.230 nan 0.000 0.431 228 A N -0.671 121.688 122.820 -0.767 0.000 1.940 228 A HA -0.295 4.026 4.320 0.001 0.000 0.219 228 A C 2.258 179.731 177.584 -0.186 0.000 1.176 228 A CA 1.931 53.497 52.037 -0.784 0.000 0.631 228 A CB -0.602 17.729 19.000 -1.115 0.000 0.814 228 A HN 0.525 nan 8.150 nan 0.000 0.446 229 Q N -0.475 119.284 119.800 -0.069 0.000 2.084 229 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 229 Q C 2.257 178.283 176.000 0.044 0.000 0.978 229 Q CA 1.525 57.341 55.803 0.023 0.000 0.844 229 Q CB -0.104 28.652 28.738 0.030 0.000 0.898 229 Q HN 0.685 nan 8.270 nan 0.000 0.426 230 R N -0.097 120.453 120.500 0.083 0.000 2.081 230 R HA -0.124 4.217 4.340 0.001 0.000 0.235 230 R C 2.299 178.683 176.300 0.140 0.000 1.131 230 R CA 1.636 57.814 56.100 0.130 0.000 0.960 230 R CB -0.306 30.116 30.300 0.204 0.000 0.856 230 R HN 0.355 nan 8.270 nan 0.000 0.436 231 I N 0.031 120.703 120.570 0.171 0.000 2.202 231 I HA -0.240 3.931 4.170 0.001 0.000 0.242 231 I C 2.223 178.444 176.117 0.174 0.000 1.091 231 I CA 1.178 62.581 61.300 0.172 0.000 1.368 231 I CB -0.239 37.909 38.000 0.248 0.000 1.058 231 I HN 0.047 nan 8.210 nan 0.000 0.410 232 S N 0.167 115.992 115.700 0.208 0.000 2.399 232 S HA -0.153 4.318 4.470 0.001 0.000 0.231 232 S C 2.234 176.883 174.600 0.080 0.000 1.022 232 S CA 1.531 59.826 58.200 0.159 0.000 0.983 232 S CB -0.151 63.153 63.200 0.175 0.000 0.803 232 S HN 0.368 nan 8.310 nan 0.000 0.480 233 S N 1.203 116.937 115.700 0.058 0.000 2.355 233 S HA -0.003 4.467 4.470 0.001 0.000 0.222 233 S C 1.804 176.428 174.600 0.040 0.000 1.031 233 S CA 0.839 59.056 58.200 0.028 0.000 0.993 233 S CB -0.300 62.909 63.200 0.014 0.000 0.859 233 S HN 0.391 nan 8.310 nan 0.000 0.453 234 I N 2.679 123.281 120.570 0.053 0.000 2.394 234 I HA -0.089 4.082 4.170 0.001 0.000 0.251 234 I C 1.602 177.744 176.117 0.041 0.000 1.136 234 I CA 1.056 62.384 61.300 0.046 0.000 1.425 234 I CB -0.401 37.627 38.000 0.048 0.000 1.079 234 I HN 0.107 nan 8.210 nan 0.000 0.425 235 N N 0.110 118.839 118.700 0.048 0.000 2.188 235 N HA -0.156 4.585 4.740 0.001 0.000 0.184 235 N C 2.137 177.683 175.510 0.059 0.000 1.018 235 N CA 1.568 54.641 53.050 0.039 0.000 0.858 235 N CB -0.472 38.035 38.487 0.033 0.000 0.989 235 N HN 0.545 nan 8.380 nan 0.000 0.426 236 S N 0.502 116.243 115.700 0.070 0.000 2.383 236 S HA -0.043 4.428 4.470 0.001 0.000 0.227 236 S C 1.886 176.524 174.600 0.064 0.000 1.026 236 S CA 0.559 58.809 58.200 0.083 0.000 0.981 236 S CB -0.263 62.965 63.200 0.046 0.000 0.818 236 S HN 0.058 nan 8.310 nan 0.000 0.472 237 I N 3.381 123.978 120.570 0.045 0.000 2.394 237 I HA -0.091 4.080 4.170 0.001 0.000 0.251 237 I C 2.984 179.126 176.117 0.041 0.000 1.136 237 I CA 1.372 62.695 61.300 0.037 0.000 1.425 237 I CB -1.879 36.139 38.000 0.030 0.000 1.079 237 I HN 0.630 nan 8.210 nan 0.000 0.425 238 S N 1.539 117.265 115.700 0.042 0.000 2.383 238 S HA -0.166 4.304 4.470 0.001 0.000 0.229 238 S C 2.263 176.892 174.600 0.050 0.000 1.030 238 S CA 1.225 59.448 58.200 0.039 0.000 1.002 238 S CB -0.535 62.681 63.200 0.027 0.000 0.829 238 S HN 0.385 nan 8.310 nan 0.000 0.467 239 A N 1.853 124.714 122.820 0.067 0.000 1.898 239 A HA 0.164 4.485 4.320 0.001 0.000 0.216 239 A C 2.361 179.990 177.584 0.074 0.000 1.181 239 A CA 1.396 53.485 52.037 0.087 0.000 0.620 239 A CB -0.907 18.195 19.000 0.170 0.000 0.819 239 A HN 0.543 nan 8.150 nan 0.000 0.442 240 L N -0.738 120.522 121.223 0.063 0.000 2.042 240 L HA -0.277 4.064 4.340 0.001 0.000 0.210 240 L C 2.769 179.663 176.870 0.039 0.000 1.076 240 L CA 1.474 56.341 54.840 0.045 0.000 0.749 240 L CB -0.613 41.467 42.059 0.034 0.000 0.893 240 L HN 0.509 nan 8.230 nan 0.000 0.432 241 C N -0.101 119.222 119.300 0.038 0.000 2.398 241 C HA -0.193 4.268 4.460 0.001 0.000 0.276 241 C C 2.620 177.633 174.990 0.038 0.000 1.222 241 C CA 0.968 60.007 59.018 0.034 0.000 1.746 241 C CB -0.876 26.884 27.740 0.033 0.000 2.039 241 C HN 0.528 nan 8.230 nan 0.000 0.470 242 E N 0.678 120.905 120.200 0.045 0.000 2.153 242 E HA -0.150 4.201 4.350 0.001 0.000 0.194 242 E C 2.194 178.820 176.600 0.043 0.000 0.988 242 E CA 1.360 57.789 56.400 0.048 0.000 0.811 242 E CB -0.210 29.523 29.700 0.055 0.000 0.746 242 E HN 0.705 nan 8.360 nan 0.000 0.466 243 A N 0.689 123.534 122.820 0.042 0.000 2.123 243 A HA -0.049 4.271 4.320 0.001 0.000 0.214 243 A C 2.105 179.707 177.584 0.029 0.000 1.152 243 A CA 1.385 53.444 52.037 0.036 0.000 0.728 243 A CB -0.150 18.873 19.000 0.038 0.000 0.814 243 A HN 0.322 nan 8.150 nan 0.000 0.464 244 T N -6.326 108.245 114.554 0.028 0.000 3.004 244 T HA 0.430 4.781 4.350 0.001 0.000 0.266 244 T C 1.277 175.990 174.700 0.022 0.000 0.986 244 T CA 1.063 63.176 62.100 0.023 0.000 0.902 244 T CB 0.357 69.237 68.868 0.021 0.000 1.118 244 T HN 1.582 nan 8.240 nan 0.000 0.522 245 G N 1.423 110.238 108.800 0.025 0.000 2.143 245 G HA2 -0.000 3.961 3.960 0.001 0.000 0.249 245 G HA3 -0.000 3.961 3.960 0.001 0.000 0.249 245 G C 0.321 175.234 174.900 0.021 0.000 0.981 245 G CA -0.030 45.085 45.100 0.024 0.000 0.665 245 G HN 1.189 nan 8.290 nan 0.000 0.528 246 A N -0.514 122.319 122.820 0.021 0.000 2.271 246 A HA 0.637 4.957 4.320 0.001 0.000 0.288 246 A C 0.054 177.649 177.584 0.020 0.000 1.094 246 A CA 0.278 52.326 52.037 0.018 0.000 0.828 246 A CB 0.780 19.790 19.000 0.018 0.000 1.091 246 A HN 0.388 nan 8.150 nan 0.000 0.493 247 D N 0.793 121.202 120.400 0.015 0.000 2.408 247 D HA 0.228 4.869 4.640 0.001 0.000 0.243 247 D C 0.707 177.015 176.300 0.012 0.000 1.075 247 D CA -0.385 53.622 54.000 0.012 0.000 0.832 247 D CB 1.869 42.670 40.800 0.001 0.000 1.162 247 D HN 0.144 nan 8.370 nan 0.000 0.515 248 V N 4.569 124.493 119.914 0.016 0.000 2.594 248 V HA -0.151 3.970 4.120 0.001 0.000 0.253 248 V C 1.772 177.873 176.094 0.012 0.000 1.069 248 V CA 1.686 63.996 62.300 0.017 0.000 1.082 248 V CB -0.111 31.724 31.823 0.020 0.000 0.680 248 V HN 0.502 nan 8.190 nan 0.000 0.469 249 E N -0.144 120.059 120.200 0.005 0.000 2.072 249 E HA -0.178 4.173 4.350 0.001 0.000 0.190 249 E C 2.170 178.772 176.600 0.003 0.000 0.982 249 E CA 1.327 57.727 56.400 0.001 0.000 0.803 249 E CB -0.213 29.481 29.700 -0.010 0.000 0.755 249 E HN 0.726 nan 8.360 nan 0.000 0.453 250 E N 0.549 120.750 120.200 0.001 0.000 2.077 250 E HA -0.115 4.236 4.350 0.001 0.000 0.193 250 E C 2.266 178.872 176.600 0.009 0.000 0.989 250 E CA 1.005 57.407 56.400 0.004 0.000 0.800 250 E CB 0.033 29.734 29.700 0.002 0.000 0.746 250 E HN 0.040 nan 8.360 nan 0.000 0.452 251 V N 1.543 121.464 119.914 0.012 0.000 2.343 251 V HA -0.261 3.860 4.120 0.001 0.000 0.247 251 V C 2.406 178.511 176.094 0.018 0.000 1.051 251 V CA 1.816 64.125 62.300 0.015 0.000 1.036 251 V CB -0.748 31.085 31.823 0.017 0.000 0.654 251 V HN 0.287 nan 8.190 nan 0.000 0.451 252 A N -0.221 122.610 122.820 0.019 0.000 1.940 252 A HA -0.236 4.084 4.320 0.001 0.000 0.219 252 A C 2.395 179.993 177.584 0.025 0.000 1.176 252 A CA 2.559 54.611 52.037 0.025 0.000 0.631 252 A CB -0.945 18.070 19.000 0.024 0.000 0.814 252 A HN 0.516 nan 8.150 nan 0.000 0.446 253 T N 0.192 114.757 114.554 0.019 0.000 2.737 253 T HA 0.017 4.368 4.350 0.001 0.000 0.265 253 T C 2.255 176.965 174.700 0.018 0.000 1.038 253 T CA 1.522 63.633 62.100 0.018 0.000 1.144 253 T CB -0.454 68.421 68.868 0.012 0.000 0.866 253 T HN 0.600 nan 8.240 nan 0.000 0.434 254 A N 1.119 123.949 122.820 0.016 0.000 1.877 254 A HA -0.028 4.292 4.320 0.001 0.000 0.216 254 A C 2.298 179.893 177.584 0.018 0.000 1.186 254 A CA 1.253 53.299 52.037 0.015 0.000 0.620 254 A CB -0.790 18.218 19.000 0.013 0.000 0.822 254 A HN 0.507 nan 8.150 nan 0.000 0.443 255 I N -0.453 120.130 120.570 0.022 0.000 2.163 255 I HA -0.186 3.985 4.170 0.001 0.000 0.240 255 I C 2.687 178.821 176.117 0.029 0.000 1.081 255 I CA 1.224 62.539 61.300 0.025 0.000 1.353 255 I CB -0.657 37.360 38.000 0.029 0.000 1.054 255 I HN 0.399 nan 8.210 nan 0.000 0.407 256 G N 0.266 109.085 108.800 0.032 0.000 2.470 256 G HA2 -0.207 3.754 3.960 0.001 0.000 0.220 256 G HA3 -0.207 3.754 3.960 0.001 0.000 0.220 256 G C 1.672 176.589 174.900 0.028 0.000 1.121 256 G CA 0.336 45.458 45.100 0.035 0.000 0.766 256 G HN 0.270 nan 8.290 nan 0.000 0.553 257 M N 0.356 119.970 119.600 0.023 0.000 2.492 257 M HA 0.057 4.538 4.480 0.001 0.000 0.262 257 M C 0.538 176.848 176.300 0.017 0.000 1.090 257 M CA 0.177 55.488 55.300 0.019 0.000 1.110 257 M CB 0.143 32.752 32.600 0.016 0.000 1.407 257 M HN -0.006 nan 8.290 nan 0.000 0.470 258 D N 1.360 121.772 120.400 0.019 0.000 2.363 258 D HA -0.020 4.620 4.640 0.001 0.000 0.263 258 D C 0.706 177.017 176.300 0.019 0.000 1.258 258 D CA 0.492 54.502 54.000 0.018 0.000 0.907 258 D CB 0.829 41.641 40.800 0.020 0.000 1.107 258 D HN 0.307 nan 8.370 nan 0.000 0.495 259 Q N 2.866 122.675 119.800 0.015 0.000 2.364 259 Q HA -0.104 4.237 4.340 0.001 0.000 0.207 259 Q C 1.551 177.559 176.000 0.013 0.000 0.970 259 Q CA 0.774 56.584 55.803 0.012 0.000 0.888 259 Q CB 0.317 29.059 28.738 0.008 0.000 0.951 259 Q HN 0.459 nan 8.270 nan 0.000 0.469 260 R N -0.084 120.425 120.500 0.015 0.000 2.148 260 R HA 0.011 4.352 4.340 0.001 0.000 0.223 260 R C 1.946 178.264 176.300 0.029 0.000 1.088 260 R CA 0.815 56.926 56.100 0.019 0.000 0.985 260 R CB 0.053 30.364 30.300 0.019 0.000 0.880 260 R HN 0.241 nan 8.270 nan 0.000 0.451 261 I N -0.161 120.428 120.570 0.032 0.000 2.494 261 I HA 0.084 4.255 4.170 0.001 0.000 0.250 261 I C 0.977 177.121 176.117 0.044 0.000 1.112 261 I CA 0.611 61.936 61.300 0.043 0.000 1.438 261 I CB -0.287 37.738 38.000 0.041 0.000 1.111 261 I HN 0.296 nan 8.210 nan 0.000 0.431 262 G N 2.290 111.111 108.800 0.035 0.000 2.733 262 G HA2 -0.246 3.715 3.960 0.001 0.000 0.686 262 G HA3 -0.246 3.715 3.960 0.001 0.000 0.686 262 G C -0.086 174.843 174.900 0.048 0.000 1.373 262 G CA 0.037 45.157 45.100 0.035 0.000 0.838 262 G HN 0.492 nan 8.290 nan 0.000 0.588 263 N N -0.828 117.902 118.700 0.049 0.000 2.203 263 N HA 0.159 4.900 4.740 0.001 0.000 0.207 263 N C 0.316 175.878 175.510 0.086 0.000 1.130 263 N CA 0.056 53.141 53.050 0.059 0.000 0.861 263 N CB 0.544 39.058 38.487 0.044 0.000 1.005 263 N HN 0.529 nan 8.380 nan 0.000 0.507 264 K N 0.291 120.756 120.400 0.108 0.000 2.098 264 K HA 0.261 4.581 4.320 0.001 0.000 0.258 264 K C -0.262 176.523 176.600 0.309 0.000 0.973 264 K CA -0.809 55.588 56.287 0.185 0.000 0.898 264 K CB 0.317 32.902 32.500 0.142 0.000 1.057 264 K HN 0.022 nan 8.250 nan 0.000 0.447 265 F N 0.214 120.191 119.950 0.047 0.000 3.091 265 F HA -0.215 4.312 4.527 0.001 0.000 0.288 265 F C 0.196 176.029 175.800 0.055 0.000 0.907 265 F CA 0.366 58.402 58.000 0.061 0.000 1.028 265 F CB -1.576 37.467 39.000 0.073 0.000 1.022 265 F HN 0.427 nan 8.300 nan 0.000 0.665 266 L N -0.526 120.771 121.223 0.123 0.000 3.141 266 L HA 0.190 4.531 4.340 0.001 0.000 0.267 266 L C 0.745 177.629 176.870 0.023 0.000 1.281 266 L CA -0.159 54.724 54.840 0.072 0.000 1.037 266 L CB 0.289 42.392 42.059 0.074 0.000 1.407 266 L HN -0.098 nan 8.230 nan 0.000 0.566 267 K N 2.090 122.476 120.400 -0.022 0.000 2.268 267 K HA 0.509 4.829 4.320 0.001 0.000 0.276 267 K C 0.179 176.751 176.600 -0.047 0.000 1.080 267 K CA -0.149 56.112 56.287 -0.043 0.000 0.910 267 K CB 1.918 34.371 32.500 -0.078 0.000 1.163 267 K HN 0.162 nan 8.250 nan 0.000 0.465 268 A N 2.503 125.309 122.820 -0.024 0.000 2.466 268 A HA 0.310 4.630 4.320 0.001 0.000 0.238 268 A C 0.302 177.853 177.584 -0.055 0.000 1.074 268 A CA 0.109 52.132 52.037 -0.025 0.000 0.774 268 A CB 0.211 19.205 19.000 -0.009 0.000 1.015 268 A HN 0.790 nan 8.150 nan 0.000 0.498 269 S N -0.249 115.403 115.700 -0.079 0.000 2.643 269 S HA 0.359 4.830 4.470 0.001 0.000 0.270 269 S C 0.415 174.885 174.600 -0.216 0.000 1.166 269 S CA 0.101 58.218 58.200 -0.138 0.000 0.815 269 S CB 0.826 63.958 63.200 -0.114 0.000 1.139 269 S HN 1.722 nan 8.310 nan 0.000 0.472 270 V N 0.605 120.306 119.914 -0.355 0.000 2.594 270 V HA 0.386 4.506 4.120 0.001 0.000 0.253 270 V C 0.951 176.873 176.094 -0.286 0.000 1.069 270 V CA 2.403 64.407 62.300 -0.494 0.000 1.082 270 V CB -0.400 30.969 31.823 -0.755 0.000 0.680 270 V HN 1.819 nan 8.190 nan 0.000 0.469 271 G N -0.889 107.783 108.800 -0.214 0.000 2.352 271 G HA2 0.264 4.225 3.960 0.001 0.000 0.303 271 G HA3 0.264 4.225 3.960 0.001 0.000 0.303 271 G C -0.831 173.988 174.900 -0.135 0.000 1.593 271 G CA -0.443 44.523 45.100 -0.222 0.000 0.963 271 G HN 0.721 nan 8.290 nan 0.000 0.685 272 F N 0.854 120.800 119.950 -0.006 0.000 2.471 272 F HA 0.766 5.293 4.527 0.001 0.000 0.353 272 F C 0.722 176.542 175.800 0.033 0.000 1.113 272 F CA -0.350 57.684 58.000 0.056 0.000 1.262 272 F CB 0.852 39.973 39.000 0.200 0.000 1.146 272 F HN 0.728 nan 8.300 nan 0.000 0.578 273 G N 0.247 109.232 108.800 0.308 0.000 3.212 273 G HA2 0.694 4.655 3.960 0.001 0.000 0.188 273 G HA3 0.694 4.655 3.960 0.001 0.000 0.188 273 G C -0.322 174.543 174.900 -0.058 0.000 1.254 273 G CA -0.776 44.418 45.100 0.157 0.000 0.957 273 G HN 1.678 nan 8.290 nan 0.000 0.596 274 G N -1.803 106.606 108.800 -0.652 0.000 2.712 274 G HA2 0.266 4.226 3.960 0.001 0.000 0.686 274 G HA3 0.266 4.226 3.960 0.001 0.000 0.686 274 G C 0.861 175.384 174.900 -0.628 0.000 1.181 274 G CA 0.613 44.885 45.100 -1.380 0.000 0.762 274 G HN 1.835 nan 8.290 nan 0.000 0.641 275 S N -1.278 114.067 115.700 -0.592 0.000 2.469 275 S HA -0.064 4.406 4.470 0.001 0.000 0.238 275 S C 1.981 176.481 174.600 -0.167 0.000 0.998 275 S CA 2.243 60.270 58.200 -0.290 0.000 0.957 275 S CB -0.148 62.902 63.200 -0.249 0.000 0.764 275 S HN 1.172 nan 8.310 nan 0.000 0.514 276 C N -0.375 118.811 119.300 -0.189 0.000 2.563 276 C HA 0.456 4.917 4.460 0.001 0.000 0.346 276 C C 2.159 177.210 174.990 0.102 0.000 1.334 276 C CA -0.506 58.479 59.018 -0.055 0.000 1.938 276 C CB -1.215 26.486 27.740 -0.066 0.000 2.445 276 C HN 0.465 nan 8.230 nan 0.000 0.541 277 F N 2.029 121.938 119.950 -0.069 0.000 2.046 277 F HA -0.180 4.348 4.527 0.001 0.000 0.297 277 F C 2.662 178.461 175.800 -0.001 0.000 1.123 277 F CA 1.740 59.666 58.000 -0.124 0.000 1.199 277 F CB -1.439 37.303 39.000 -0.430 0.000 0.972 277 F HN 0.344 nan 8.300 nan 0.000 0.474 278 Q N 0.826 120.838 119.800 0.355 0.000 2.061 278 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 278 Q C 2.253 178.340 176.000 0.144 0.000 0.984 278 Q CA 2.470 58.441 55.803 0.280 0.000 0.846 278 Q CB -0.177 28.699 28.738 0.230 0.000 0.902 278 Q HN 0.557 nan 8.270 nan 0.000 0.421 279 K N -0.657 119.803 120.400 0.100 0.000 2.097 279 K HA -0.153 4.167 4.320 0.001 0.000 0.205 279 K C 1.193 177.819 176.600 0.043 0.000 1.050 279 K CA 1.692 58.010 56.287 0.053 0.000 0.938 279 K CB -0.063 32.453 32.500 0.028 0.000 0.718 279 K HN 0.125 nan 8.250 nan 0.000 0.442 280 D N 1.185 121.617 120.400 0.053 0.000 2.149 280 D HA -0.083 4.557 4.640 0.001 0.000 0.201 280 D C 2.125 178.423 176.300 -0.004 0.000 0.972 280 D CA 0.924 54.939 54.000 0.026 0.000 0.835 280 D CB -0.146 40.678 40.800 0.041 0.000 0.966 280 D HN 0.075 nan 8.370 nan 0.000 0.476 281 V N 1.110 121.028 119.914 0.007 0.000 2.358 281 V HA -0.190 3.931 4.120 0.001 0.000 0.246 281 V C 2.591 178.712 176.094 0.045 0.000 1.047 281 V CA 1.084 63.379 62.300 -0.009 0.000 1.035 281 V CB -0.464 31.387 31.823 0.046 0.000 0.658 281 V HN 0.199 nan 8.190 nan 0.000 0.452 282 L N 0.459 121.725 121.223 0.071 0.000 2.083 282 L HA -0.180 4.161 4.340 0.001 0.000 0.209 282 L C 2.555 179.480 176.870 0.091 0.000 1.083 282 L CA 1.711 56.601 54.840 0.084 0.000 0.752 282 L CB -0.799 41.299 42.059 0.065 0.000 0.899 282 L HN 0.425 nan 8.230 nan 0.000 0.433 283 N N 0.958 119.692 118.700 0.056 0.000 2.069 283 N HA -0.227 4.514 4.740 0.001 0.000 0.191 283 N C 1.832 177.400 175.510 0.096 0.000 1.031 283 N CA 1.570 54.660 53.050 0.066 0.000 0.852 283 N CB -0.243 38.260 38.487 0.026 0.000 1.018 283 N HN 0.157 nan 8.380 nan 0.000 0.423 284 L N 0.532 121.774 121.223 0.032 0.000 2.017 284 L HA -0.061 4.280 4.340 0.001 0.000 0.208 284 L C 2.303 179.210 176.870 0.060 0.000 1.073 284 L CA 1.262 56.098 54.840 -0.006 0.000 0.745 284 L CB -0.743 41.223 42.059 -0.155 0.000 0.894 284 L HN 0.023 nan 8.230 nan 0.000 0.432 285 V N -1.134 118.842 119.914 0.104 0.000 2.343 285 V HA -0.341 3.780 4.120 0.001 0.000 0.247 285 V C 2.273 178.451 176.094 0.140 0.000 1.051 285 V CA 2.087 64.476 62.300 0.148 0.000 1.036 285 V CB -0.954 30.966 31.823 0.161 0.000 0.654 285 V HN 0.604 nan 8.190 nan 0.000 0.451 286 Y N 0.383 120.704 120.300 0.035 0.000 2.181 286 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 286 Y C 2.230 178.143 175.900 0.021 0.000 1.146 286 Y CA 1.811 59.925 58.100 0.023 0.000 1.164 286 Y CB -0.179 38.287 38.460 0.010 0.000 0.982 286 Y HN 0.237 nan 8.280 nan 0.000 0.515 287 L N -0.314 120.966 121.223 0.095 0.000 2.042 287 L HA -0.234 4.107 4.340 0.001 0.000 0.210 287 L C 2.308 179.156 176.870 -0.037 0.000 1.076 287 L CA 1.967 56.815 54.840 0.015 0.000 0.749 287 L CB -1.220 40.875 42.059 0.061 0.000 0.893 287 L HN 0.400 nan 8.230 nan 0.000 0.432 288 C N -0.134 119.167 119.300 0.002 0.000 2.432 288 C HA -0.112 4.349 4.460 0.001 0.000 0.277 288 C C 2.656 177.625 174.990 -0.034 0.000 1.249 288 C CA 0.728 59.755 59.018 0.015 0.000 1.725 288 C CB -0.968 26.819 27.740 0.078 0.000 2.028 288 C HN 0.579 nan 8.230 nan 0.000 0.477 289 E N 1.114 121.267 120.200 -0.079 0.000 2.051 289 E HA -0.159 4.192 4.350 0.001 0.000 0.192 289 E C 2.405 178.910 176.600 -0.157 0.000 0.991 289 E CA 1.604 57.933 56.400 -0.118 0.000 0.799 289 E CB -0.756 28.851 29.700 -0.154 0.000 0.748 289 E HN 0.663 nan 8.360 nan 0.000 0.449 290 A N 1.084 123.761 122.820 -0.239 0.000 1.940 290 A HA -0.130 4.191 4.320 0.001 0.000 0.219 290 A C 2.195 179.718 177.584 -0.102 0.000 1.176 290 A CA 1.104 53.023 52.037 -0.196 0.000 0.631 290 A CB -0.570 18.295 19.000 -0.226 0.000 0.814 290 A HN 0.198 nan 8.150 nan 0.000 0.446 291 L N -0.884 120.294 121.223 -0.074 0.000 2.627 291 L HA 0.094 4.435 4.340 0.001 0.000 0.232 291 L C 0.632 177.483 176.870 -0.032 0.000 1.150 291 L CA 0.090 54.905 54.840 -0.042 0.000 0.917 291 L CB -0.458 41.588 42.059 -0.023 0.000 1.104 291 L HN 0.490 nan 8.230 nan 0.000 0.445 292 N N 1.239 119.916 118.700 -0.038 0.000 2.738 292 N HA -0.211 4.529 4.740 0.001 0.000 0.249 292 N C -0.580 174.923 175.510 -0.012 0.000 1.047 292 N CA 0.615 53.649 53.050 -0.026 0.000 0.707 292 N CB -1.189 37.284 38.487 -0.024 0.000 0.937 292 N HN 0.334 nan 8.380 nan 0.000 0.545 293 L N 0.400 121.620 121.223 -0.004 0.000 2.784 293 L HA 0.325 4.665 4.340 0.001 0.000 0.241 293 L C -1.227 175.659 176.870 0.026 0.000 1.352 293 L CA -1.354 53.495 54.840 0.015 0.000 0.911 293 L CB 1.039 43.118 42.059 0.033 0.000 1.227 293 L HN 0.017 nan 8.230 nan 0.000 0.501 294 P HA -0.131 nan 4.420 nan 0.000 0.220 294 P C 0.850 178.171 177.300 0.036 0.000 1.148 294 P CA 1.179 64.293 63.100 0.022 0.000 0.803 294 P CB 0.590 32.295 31.700 0.009 0.000 0.782 295 E N -0.108 120.108 120.200 0.027 0.000 2.106 295 E HA -0.082 4.269 4.350 0.001 0.000 0.192 295 E C 2.137 178.768 176.600 0.052 0.000 0.984 295 E CA 0.826 57.241 56.400 0.025 0.000 0.806 295 E CB -1.047 28.651 29.700 -0.002 0.000 0.750 295 E HN 0.044 nan 8.360 nan 0.000 0.458 296 V N 1.024 120.980 119.914 0.069 0.000 2.427 296 V HA -0.216 3.905 4.120 0.001 0.000 0.248 296 V C 2.215 178.465 176.094 0.260 0.000 1.051 296 V CA 1.605 63.993 62.300 0.146 0.000 1.048 296 V CB -0.813 31.111 31.823 0.167 0.000 0.666 296 V HN 0.336 nan 8.190 nan 0.000 0.456 297 A N 1.762 124.692 122.820 0.184 0.000 1.865 297 A HA -0.271 4.050 4.320 0.001 0.000 0.217 297 A C 2.376 180.061 177.584 0.168 0.000 1.191 297 A CA 2.291 54.438 52.037 0.183 0.000 0.623 297 A CB -0.572 18.490 19.000 0.104 0.000 0.826 297 A HN 0.696 nan 8.150 nan 0.000 0.444 298 R N -2.243 118.324 120.500 0.111 0.000 2.148 298 R HA -0.135 4.205 4.340 0.001 0.000 0.227 298 R C 2.049 178.378 176.300 0.048 0.000 1.103 298 R CA 1.628 57.770 56.100 0.070 0.000 0.983 298 R CB -0.740 29.585 30.300 0.041 0.000 0.874 298 R HN 0.532 nan 8.270 nan 0.000 0.451 299 Y N 0.711 120.955 120.300 -0.092 0.000 2.114 299 Y HA -0.173 4.377 4.550 0.001 0.000 0.284 299 Y C 1.458 177.178 175.900 -0.299 0.000 1.143 299 Y CA 1.550 59.491 58.100 -0.266 0.000 1.135 299 Y CB -0.318 37.889 38.460 -0.423 0.000 0.980 299 Y HN 0.035 nan 8.280 nan 0.000 0.499 300 W N 0.068 121.405 121.300 0.062 0.000 2.584 300 W HA -0.060 4.600 4.660 0.001 0.000 0.264 300 W C 2.476 178.968 176.519 -0.046 0.000 1.264 300 W CA 0.873 58.200 57.345 -0.030 0.000 1.306 300 W CB -0.348 29.147 29.460 0.059 0.000 1.110 300 W HN 0.125 nan 8.180 nan 0.000 0.606 301 Q N 0.528 120.430 119.800 0.169 0.000 2.170 301 Q HA -0.229 4.112 4.340 0.001 0.000 0.203 301 Q C 2.092 178.117 176.000 0.042 0.000 0.976 301 Q CA 1.548 57.415 55.803 0.107 0.000 0.858 301 Q CB -0.438 28.349 28.738 0.082 0.000 0.907 301 Q HN 0.117 nan 8.270 nan 0.000 0.433 302 Q N -0.544 119.229 119.800 -0.044 0.000 2.197 302 Q HA -0.121 4.219 4.340 0.001 0.000 0.207 302 Q C 2.087 178.062 176.000 -0.042 0.000 0.984 302 Q CA 1.438 57.187 55.803 -0.090 0.000 0.869 302 Q CB -0.395 28.217 28.738 -0.210 0.000 0.906 302 Q HN 0.369 nan 8.270 nan 0.000 0.426 303 V N 0.890 120.807 119.914 0.004 0.000 2.343 303 V HA -0.245 3.876 4.120 0.001 0.000 0.247 303 V C 2.201 178.410 176.094 0.192 0.000 1.051 303 V CA 1.277 63.644 62.300 0.111 0.000 1.036 303 V CB -0.459 31.474 31.823 0.184 0.000 0.654 303 V HN 0.251 nan 8.190 nan 0.000 0.451 304 I N 0.105 120.773 120.570 0.163 0.000 2.286 304 I HA -0.115 4.055 4.170 0.001 0.000 0.245 304 I C 2.218 178.353 176.117 0.031 0.000 1.104 304 I CA 1.329 62.702 61.300 0.122 0.000 1.397 304 I CB -1.363 36.707 38.000 0.116 0.000 1.072 304 I HN 0.308 nan 8.210 nan 0.000 0.417 305 D N 0.317 120.735 120.400 0.030 0.000 2.144 305 D HA -0.199 4.442 4.640 0.001 0.000 0.199 305 D C 2.101 178.418 176.300 0.029 0.000 0.984 305 D CA 1.013 55.022 54.000 0.015 0.000 0.834 305 D CB -0.197 40.601 40.800 -0.003 0.000 0.955 305 D HN 0.154 nan 8.370 nan 0.000 0.465 306 M N 0.844 120.462 119.600 0.030 0.000 2.099 306 M HA -0.118 4.363 4.480 0.001 0.000 0.262 306 M C 1.563 177.896 176.300 0.055 0.000 1.067 306 M CA 1.408 56.754 55.300 0.077 0.000 1.124 306 M CB -0.624 32.010 32.600 0.057 0.000 1.353 306 M HN -0.150 nan 8.290 nan 0.000 0.410 307 N N 0.306 118.972 118.700 -0.057 0.000 2.104 307 N HA -0.175 4.565 4.740 0.001 0.000 0.190 307 N C 1.144 176.521 175.510 -0.223 0.000 1.024 307 N CA 1.874 54.764 53.050 -0.266 0.000 0.853 307 N CB -0.235 37.824 38.487 -0.713 0.000 1.008 307 N HN 0.411 nan 8.380 nan 0.000 0.424 308 D N -1.154 119.166 120.400 -0.133 0.000 2.144 308 D HA -0.152 4.489 4.640 0.001 0.000 0.200 308 D C 1.568 177.878 176.300 0.016 0.000 0.978 308 D CA 0.655 54.604 54.000 -0.084 0.000 0.833 308 D CB -0.470 40.307 40.800 -0.038 0.000 0.961 308 D HN 0.415 nan 8.370 nan 0.000 0.470 309 Y N 1.645 121.906 120.300 -0.066 0.000 2.181 309 Y HA -0.243 4.307 4.550 0.001 0.000 0.288 309 Y C 2.376 178.249 175.900 -0.045 0.000 1.146 309 Y CA 1.774 59.845 58.100 -0.048 0.000 1.164 309 Y CB -0.369 38.066 38.460 -0.042 0.000 0.982 309 Y HN -0.137 nan 8.280 nan 0.000 0.515 310 Q N 0.595 120.254 119.800 -0.235 0.000 2.084 310 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 310 Q C 2.273 178.144 176.000 -0.214 0.000 0.978 310 Q CA 2.076 57.694 55.803 -0.308 0.000 0.844 310 Q CB -0.178 28.461 28.738 -0.165 0.000 0.898 310 Q HN 0.502 nan 8.270 nan 0.000 0.426 311 R N -0.683 119.731 120.500 -0.143 0.000 2.066 311 R HA -0.053 4.287 4.340 0.001 0.000 0.232 311 R C 2.495 178.796 176.300 0.002 0.000 1.131 311 R CA 1.476 57.560 56.100 -0.026 0.000 0.955 311 R CB -0.305 29.998 30.300 0.006 0.000 0.851 311 R HN 0.194 nan 8.270 nan 0.000 0.432 312 R N 1.451 121.899 120.500 -0.086 0.000 2.081 312 R HA -0.154 4.187 4.340 0.001 0.000 0.235 312 R C 2.394 178.513 176.300 -0.302 0.000 1.131 312 R CA 1.859 57.791 56.100 -0.279 0.000 0.960 312 R CB -0.092 30.117 30.300 -0.151 0.000 0.856 312 R HN 0.211 nan 8.270 nan 0.000 0.436 313 R N -0.871 119.451 120.500 -0.297 0.000 2.148 313 R HA -0.130 4.211 4.340 0.001 0.000 0.227 313 R C 1.992 178.186 176.300 -0.177 0.000 1.103 313 R CA 1.348 57.278 56.100 -0.283 0.000 0.983 313 R CB -0.747 29.269 30.300 -0.474 0.000 0.874 313 R HN 0.231 nan 8.270 nan 0.000 0.451 314 F N 2.201 121.993 119.950 -0.263 0.000 2.113 314 F HA 0.025 4.552 4.527 0.001 0.000 0.297 314 F C 2.489 178.138 175.800 -0.252 0.000 1.103 314 F CA 1.380 59.257 58.000 -0.204 0.000 1.248 314 F CB -0.423 38.491 39.000 -0.143 0.000 0.999 314 F HN 0.135 nan 8.300 nan 0.000 0.475 315 A N -0.627 122.074 122.820 -0.198 0.000 1.902 315 A HA -0.175 4.146 4.320 0.001 0.000 0.217 315 A C 2.371 179.712 177.584 -0.405 0.000 1.181 315 A CA 2.082 53.930 52.037 -0.315 0.000 0.623 315 A CB -1.293 17.535 19.000 -0.286 0.000 0.818 315 A HN 0.416 nan 8.150 nan 0.000 0.443 316 S N -0.883 114.600 115.700 -0.361 0.000 2.382 316 S HA -0.173 4.298 4.470 0.001 0.000 0.228 316 S C 2.106 176.521 174.600 -0.310 0.000 1.027 316 S CA 1.267 59.288 58.200 -0.298 0.000 0.991 316 S CB -0.368 62.694 63.200 -0.230 0.000 0.823 316 S HN 0.639 nan 8.310 nan 0.000 0.469 317 R N 0.983 121.274 120.500 -0.348 0.000 2.081 317 R HA -0.064 4.276 4.340 0.001 0.000 0.235 317 R C 2.109 178.088 176.300 -0.534 0.000 1.131 317 R CA 1.394 57.291 56.100 -0.338 0.000 0.960 317 R CB -0.459 29.669 30.300 -0.287 0.000 0.856 317 R HN 0.407 nan 8.270 nan 0.000 0.436 318 I N 0.551 120.576 120.570 -0.909 0.000 2.179 318 I HA -0.294 3.877 4.170 0.001 0.000 0.242 318 I C 2.295 177.988 176.117 -0.705 0.000 1.088 318 I CA 1.283 61.806 61.300 -1.295 0.000 1.357 318 I CB -0.211 37.028 38.000 -1.269 0.000 1.051 318 I HN 0.164 nan 8.210 nan 0.000 0.409 319 I N 0.494 120.771 120.570 -0.488 0.000 2.252 319 I HA -0.270 3.901 4.170 0.001 0.000 0.245 319 I C 2.090 178.033 176.117 -0.290 0.000 1.102 319 I CA 1.299 62.396 61.300 -0.337 0.000 1.385 319 I CB -0.485 37.366 38.000 -0.247 0.000 1.064 319 I HN 0.197 nan 8.210 nan 0.000 0.414 320 D N 0.590 120.835 120.400 -0.258 0.000 2.097 320 D HA -0.145 4.496 4.640 0.001 0.000 0.195 320 D C 2.410 178.578 176.300 -0.220 0.000 0.989 320 D CA 1.449 55.340 54.000 -0.181 0.000 0.827 320 D CB -0.230 40.490 40.800 -0.132 0.000 0.966 320 D HN 0.162 nan 8.370 nan 0.000 0.456 321 S N 0.105 115.632 115.700 -0.288 0.000 2.382 321 S HA -0.086 4.385 4.470 0.001 0.000 0.228 321 S C 1.203 175.300 174.600 -0.838 0.000 1.027 321 S CA 0.354 58.340 58.200 -0.357 0.000 0.991 321 S CB 0.001 63.114 63.200 -0.145 0.000 0.823 321 S HN 0.114 nan 8.310 nan 0.000 0.469 322 L N 1.968 122.695 121.223 -0.828 0.000 2.955 322 L HA 0.357 4.698 4.340 0.001 0.000 0.238 322 L C -0.385 176.150 176.870 -0.558 0.000 1.359 322 L CA 0.145 54.435 54.840 -0.916 0.000 1.214 322 L CB -1.897 39.802 42.059 -0.600 0.000 1.600 322 L HN 0.219 nan 8.230 nan 0.000 0.442 323 F N -0.767 119.124 119.950 -0.099 0.000 3.093 323 F HA -0.402 4.125 4.527 0.001 0.000 0.287 323 F C 1.183 176.943 175.800 -0.067 0.000 0.882 323 F CA 0.410 58.383 58.000 -0.045 0.000 1.063 323 F CB -2.073 36.922 39.000 -0.007 0.000 1.097 323 F HN 0.586 nan 8.300 nan 0.000 0.604 324 N N -1.692 116.997 118.700 -0.018 0.000 2.828 324 N HA -0.203 4.537 4.740 0.001 0.000 0.248 324 N C 0.140 175.621 175.510 -0.048 0.000 1.044 324 N CA 1.476 54.501 53.050 -0.042 0.000 0.851 324 N CB -0.949 37.536 38.487 -0.003 0.000 1.136 324 N HN 0.605 nan 8.380 nan 0.000 0.572 325 T N -0.740 113.782 114.554 -0.053 0.000 2.971 325 T HA 0.513 4.864 4.350 0.001 0.000 0.304 325 T C 0.523 175.150 174.700 -0.121 0.000 1.038 325 T CA -0.133 61.927 62.100 -0.068 0.000 1.007 325 T CB 1.811 70.661 68.868 -0.030 0.000 1.055 325 T HN 0.109 nan 8.240 nan 0.000 0.451 326 V N 1.512 121.344 119.914 -0.137 0.000 3.432 326 V HA 0.414 4.535 4.120 0.001 0.000 0.298 326 V C 0.738 176.736 176.094 -0.160 0.000 1.464 326 V CA -0.181 62.016 62.300 -0.172 0.000 1.046 326 V CB -0.344 31.374 31.823 -0.175 0.000 0.887 326 V HN 0.824 nan 8.190 nan 0.000 0.441 327 T N 3.037 117.513 114.554 -0.130 0.000 2.866 327 T HA 0.111 4.462 4.350 0.001 0.000 0.293 327 T C 0.582 175.175 174.700 -0.179 0.000 1.005 327 T CA 1.354 63.371 62.100 -0.138 0.000 1.162 327 T CB -0.047 68.770 68.868 -0.085 0.000 0.968 327 T HN 0.695 nan 8.240 nan 0.000 0.530 328 D N 0.517 120.723 120.400 -0.323 0.000 3.059 328 D HA -0.146 4.494 4.640 0.001 0.000 0.213 328 D C 0.103 176.267 176.300 -0.226 0.000 1.144 328 D CA 1.206 54.952 54.000 -0.422 0.000 0.975 328 D CB -0.572 40.167 40.800 -0.101 0.000 1.125 328 D HN 0.600 nan 8.370 nan 0.000 0.412 329 K N 1.039 121.326 120.400 -0.189 0.000 2.258 329 K HA 0.246 4.567 4.320 0.001 0.000 0.284 329 K C 0.570 177.229 176.600 0.099 0.000 1.051 329 K CA -0.402 55.847 56.287 -0.062 0.000 0.923 329 K CB 1.648 33.958 32.500 -0.316 0.000 1.046 329 K HN -0.002 nan 8.250 nan 0.000 0.474 330 K N 4.247 124.817 120.400 0.283 0.000 2.379 330 K HA 0.185 4.506 4.320 0.001 0.000 0.284 330 K C -0.786 175.941 176.600 0.212 0.000 1.044 330 K CA 0.040 56.474 56.287 0.244 0.000 0.974 330 K CB 0.374 32.947 32.500 0.123 0.000 0.962 330 K HN 0.498 nan 8.250 nan 0.000 0.474 331 I N 3.389 124.070 120.570 0.185 0.000 2.569 331 I HA 0.278 4.449 4.170 0.001 0.000 0.290 331 I C -0.675 175.540 176.117 0.164 0.000 1.088 331 I CA -1.043 60.352 61.300 0.158 0.000 1.047 331 I CB 2.108 40.176 38.000 0.112 0.000 1.237 331 I HN 0.688 nan 8.210 nan 0.000 0.421 332 A N 7.544 130.449 122.820 0.141 0.000 2.289 332 A HA 0.665 4.985 4.320 0.001 0.000 0.298 332 A C -0.418 177.244 177.584 0.129 0.000 1.208 332 A CA -0.350 51.766 52.037 0.131 0.000 0.845 332 A CB 0.245 19.292 19.000 0.078 0.000 1.125 332 A HN 0.519 nan 8.150 nan 0.000 0.517 333 I N 4.337 124.998 120.570 0.151 0.000 2.306 333 I HA 0.196 4.366 4.170 0.001 0.000 0.288 333 I C -0.414 175.781 176.117 0.129 0.000 1.036 333 I CA -0.024 61.370 61.300 0.158 0.000 1.221 333 I CB 0.567 38.702 38.000 0.225 0.000 1.385 333 I HN 0.501 nan 8.210 nan 0.000 0.472 334 L N 6.039 127.255 121.223 -0.012 0.000 2.259 334 L HA 0.640 4.981 4.340 0.001 0.000 0.288 334 L C 0.545 177.385 176.870 -0.050 0.000 1.051 334 L CA -0.395 54.295 54.840 -0.249 0.000 0.824 334 L CB 0.983 42.479 42.059 -0.938 0.000 1.206 334 L HN 0.867 nan 8.230 nan 0.000 0.429 335 G N 2.232 111.261 108.800 0.381 0.000 3.444 335 G HA2 -0.208 3.753 3.960 0.001 0.000 0.685 335 G HA3 -0.208 3.753 3.960 0.001 0.000 0.685 335 G C -0.756 174.399 174.900 0.425 0.000 1.145 335 G CA -0.680 44.778 45.100 0.597 0.000 0.973 335 G HN 0.517 nan 8.290 nan 0.000 0.525 336 F N 2.232 122.341 119.950 0.264 0.000 2.711 336 F HA 0.634 5.161 4.527 0.001 0.000 0.296 336 F C 1.857 177.771 175.800 0.191 0.000 1.096 336 F CA 1.171 59.276 58.000 0.176 0.000 1.280 336 F CB 0.378 39.443 39.000 0.108 0.000 1.060 336 F HN 0.964 nan 8.300 nan 0.000 0.608 337 A N 0.659 123.698 122.820 0.364 0.000 2.466 337 A HA 0.117 4.438 4.320 0.001 0.000 0.238 337 A C 0.863 178.488 177.584 0.067 0.000 1.074 337 A CA 0.159 52.342 52.037 0.244 0.000 0.774 337 A CB -0.546 18.634 19.000 0.301 0.000 1.015 337 A HN 0.560 nan 8.150 nan 0.000 0.498 338 F N 0.189 120.112 119.950 -0.044 0.000 2.502 338 F HA 0.215 4.742 4.527 0.001 0.000 0.298 338 F C 0.649 176.370 175.800 -0.131 0.000 1.111 338 F CA 0.726 58.670 58.000 -0.094 0.000 1.445 338 F CB -0.180 38.767 39.000 -0.088 0.000 1.081 338 F HN 0.626 nan 8.300 nan 0.000 0.558 339 K N 0.397 120.314 120.400 -0.805 0.000 2.614 339 K HA 0.333 4.653 4.320 0.001 0.000 0.293 339 K C -1.398 174.702 176.600 -0.834 0.000 1.045 339 K CA -1.216 54.627 56.287 -0.741 0.000 0.880 339 K CB 1.184 33.181 32.500 -0.837 0.000 1.552 339 K HN 0.142 nan 8.250 nan 0.000 0.404 340 K N 0.127 120.016 120.400 -0.852 0.000 2.107 340 K HA 0.234 4.555 4.320 0.001 0.000 0.251 340 K C -0.804 175.354 176.600 -0.737 0.000 1.012 340 K CA 0.079 55.611 56.287 -1.260 0.000 0.920 340 K CB 0.371 32.285 32.500 -0.976 0.000 1.033 340 K HN 0.655 nan 8.250 nan 0.000 0.478 341 D N -0.854 119.196 120.400 -0.583 0.000 3.068 341 D HA -0.146 4.494 4.640 0.001 0.000 0.218 341 D C -0.854 175.578 176.300 0.221 0.000 1.145 341 D CA 1.690 55.751 54.000 0.102 0.000 0.896 341 D CB -1.368 39.435 40.800 0.005 0.000 1.105 341 D HN 0.747 nan 8.370 nan 0.000 0.423 342 T N -2.244 112.452 114.554 0.236 0.000 2.900 342 T HA 0.587 4.937 4.350 0.001 0.000 0.303 342 T C 0.968 175.946 174.700 0.463 0.000 1.142 342 T CA 0.085 62.383 62.100 0.331 0.000 1.007 342 T CB 1.767 70.678 68.868 0.072 0.000 1.156 342 T HN -0.053 nan 8.240 nan 0.000 0.490 343 G N 1.385 110.457 108.800 0.453 0.000 3.042 343 G HA2 0.162 4.122 3.960 0.001 0.000 0.212 343 G HA3 0.162 4.122 3.960 0.001 0.000 0.212 343 G C 0.246 175.339 174.900 0.321 0.000 1.166 343 G CA -0.127 45.178 45.100 0.341 0.000 0.767 343 G HN 0.664 nan 8.290 nan 0.000 0.546 344 D N 0.787 121.388 120.400 0.335 0.000 2.351 344 D HA 0.228 4.869 4.640 0.001 0.000 0.251 344 D C 1.541 178.041 176.300 0.334 0.000 1.137 344 D CA 0.278 54.440 54.000 0.269 0.000 0.879 344 D CB 1.467 42.315 40.800 0.080 0.000 1.181 344 D HN 0.090 nan 8.370 nan 0.000 0.448 345 T N 0.399 115.096 114.554 0.238 0.000 3.044 345 T HA 0.203 4.554 4.350 0.001 0.000 0.260 345 T C 0.866 175.618 174.700 0.088 0.000 1.019 345 T CA -0.432 61.800 62.100 0.219 0.000 0.921 345 T CB 0.059 69.103 68.868 0.294 0.000 1.053 345 T HN 0.225 nan 8.240 nan 0.000 0.533 346 R N 2.570 123.056 120.500 -0.023 0.000 2.502 346 R HA 0.070 4.411 4.340 0.001 0.000 0.292 346 R C 0.159 176.369 176.300 -0.150 0.000 0.998 346 R CA 0.159 56.191 56.100 -0.112 0.000 1.056 346 R CB 0.013 30.193 30.300 -0.199 0.000 0.939 346 R HN 0.299 nan 8.270 nan 0.000 0.411 347 E N -0.319 119.866 120.200 -0.025 0.000 2.805 347 E HA -0.243 4.108 4.350 0.001 0.000 0.266 347 E C -0.267 176.390 176.600 0.095 0.000 1.092 347 E CA 1.130 57.579 56.400 0.082 0.000 0.781 347 E CB -1.372 28.340 29.700 0.021 0.000 1.379 347 E HN 0.612 nan 8.360 nan 0.000 0.433 348 S N -0.376 115.353 115.700 0.049 0.000 2.549 348 S HA 0.139 4.610 4.470 0.001 0.000 0.286 348 S C 1.507 176.131 174.600 0.040 0.000 1.314 348 S CA 0.448 58.669 58.200 0.036 0.000 1.062 348 S CB 0.988 64.131 63.200 -0.094 0.000 0.865 348 S HN 0.213 nan 8.310 nan 0.000 0.498 349 S N 3.763 119.472 115.700 0.014 0.000 2.419 349 S HA -0.094 4.376 4.470 0.001 0.000 0.233 349 S C 2.116 176.718 174.600 0.003 0.000 1.016 349 S CA 1.441 59.651 58.200 0.017 0.000 0.974 349 S CB -0.360 62.795 63.200 -0.075 0.000 0.786 349 S HN 0.806 nan 8.310 nan 0.000 0.492 350 S N 1.779 117.390 115.700 -0.147 0.000 2.387 350 S HA -0.090 4.381 4.470 0.001 0.000 0.230 350 S C 1.712 176.108 174.600 -0.340 0.000 1.035 350 S CA 1.148 59.184 58.200 -0.273 0.000 1.014 350 S CB -0.438 62.427 63.200 -0.559 0.000 0.836 350 S HN 0.479 nan 8.310 nan 0.000 0.466 351 I N -0.069 120.239 120.570 -0.437 0.000 2.179 351 I HA -0.200 3.971 4.170 0.001 0.000 0.242 351 I C 2.092 178.077 176.117 -0.220 0.000 1.088 351 I CA 1.415 62.551 61.300 -0.273 0.000 1.357 351 I CB -0.436 37.388 38.000 -0.294 0.000 1.051 351 I HN 0.238 nan 8.210 nan 0.000 0.409 352 Y N 0.316 120.536 120.300 -0.132 0.000 2.200 352 Y HA -0.208 4.343 4.550 0.001 0.000 0.290 352 Y C 2.456 178.295 175.900 -0.101 0.000 1.137 352 Y CA 1.078 59.073 58.100 -0.175 0.000 1.163 352 Y CB -0.319 38.063 38.460 -0.130 0.000 0.988 352 Y HN 0.051 nan 8.280 nan 0.000 0.518 353 I N -0.842 119.849 120.570 0.202 0.000 2.252 353 I HA -0.258 3.913 4.170 0.001 0.000 0.245 353 I C 2.323 178.545 176.117 0.175 0.000 1.102 353 I CA 1.247 62.708 61.300 0.269 0.000 1.385 353 I CB -1.547 36.607 38.000 0.257 0.000 1.064 353 I HN 0.107 nan 8.210 nan 0.000 0.414 354 S N 0.889 116.661 115.700 0.120 0.000 2.353 354 S HA -0.195 4.275 4.470 0.001 0.000 0.222 354 S C 1.951 176.588 174.600 0.062 0.000 1.035 354 S CA 1.333 59.607 58.200 0.123 0.000 1.025 354 S CB -0.213 63.113 63.200 0.210 0.000 0.902 354 S HN 0.427 nan 8.310 nan 0.000 0.440 355 K N 0.010 120.394 120.400 -0.026 0.000 2.103 355 K HA -0.118 4.202 4.320 0.001 0.000 0.207 355 K C 1.923 178.490 176.600 -0.055 0.000 1.048 355 K CA 1.462 57.692 56.287 -0.096 0.000 0.930 355 K CB -0.351 32.004 32.500 -0.241 0.000 0.716 355 K HN 0.479 nan 8.250 nan 0.000 0.444 356 Y N 0.990 121.297 120.300 0.012 0.000 2.181 356 Y HA -0.206 4.344 4.550 0.001 0.000 0.288 356 Y C 2.195 178.078 175.900 -0.027 0.000 1.146 356 Y CA 0.680 58.778 58.100 -0.003 0.000 1.164 356 Y CB -0.085 38.373 38.460 -0.002 0.000 0.982 356 Y HN -0.022 nan 8.280 nan 0.000 0.515 357 L N -1.008 120.296 121.223 0.135 0.000 2.109 357 L HA -0.207 4.134 4.340 0.001 0.000 0.207 357 L C 2.266 179.154 176.870 0.030 0.000 1.086 357 L CA 0.961 55.828 54.840 0.045 0.000 0.760 357 L CB -0.427 41.647 42.059 0.026 0.000 0.910 357 L HN 0.320 nan 8.230 nan 0.000 0.437 358 M N -0.361 119.264 119.600 0.042 0.000 2.117 358 M HA -0.212 4.268 4.480 0.001 0.000 0.262 358 M C 1.687 177.999 176.300 0.020 0.000 1.065 358 M CA 1.511 56.829 55.300 0.029 0.000 1.114 358 M CB -0.481 32.135 32.600 0.026 0.000 1.361 358 M HN 0.154 nan 8.290 nan 0.000 0.408 359 D N 0.391 120.808 120.400 0.029 0.000 2.190 359 D HA -0.150 4.490 4.640 0.001 0.000 0.200 359 D C 1.838 178.149 176.300 0.017 0.000 0.992 359 D CA 1.096 55.115 54.000 0.031 0.000 0.854 359 D CB -0.257 40.584 40.800 0.067 0.000 0.936 359 D HN 0.382 nan 8.370 nan 0.000 0.462 360 E N -0.530 119.673 120.200 0.006 0.000 2.435 360 E HA 0.093 4.444 4.350 0.001 0.000 0.195 360 E C 1.426 177.999 176.600 -0.045 0.000 1.029 360 E CA 0.679 57.064 56.400 -0.025 0.000 0.865 360 E CB 0.313 29.985 29.700 -0.047 0.000 0.833 360 E HN 0.319 nan 8.360 nan 0.000 0.510 361 G N 1.385 110.163 108.800 -0.038 0.000 2.132 361 G HA2 -0.262 3.698 3.960 0.001 0.000 0.228 361 G HA3 -0.262 3.698 3.960 0.001 0.000 0.228 361 G C 0.472 175.282 174.900 -0.151 0.000 1.000 361 G CA 0.173 45.235 45.100 -0.063 0.000 0.693 361 G HN 0.508 nan 8.290 nan 0.000 0.515 362 A N -0.264 122.491 122.820 -0.107 0.000 2.425 362 A HA 0.582 4.902 4.320 0.001 0.000 0.242 362 A C 0.243 177.802 177.584 -0.042 0.000 1.077 362 A CA 0.215 52.180 52.037 -0.121 0.000 0.781 362 A CB 0.194 19.167 19.000 -0.044 0.000 1.020 362 A HN 0.671 nan 8.150 nan 0.000 0.494 363 H N 1.088 120.209 119.070 0.085 0.000 2.685 363 H HA 0.378 4.934 4.556 0.001 0.000 0.286 363 H C -0.675 174.777 175.328 0.205 0.000 1.102 363 H CA -0.513 55.612 56.048 0.129 0.000 1.254 363 H CB 0.451 30.312 29.762 0.164 0.000 1.397 363 H HN 0.468 nan 8.280 nan 0.000 0.473 364 L N 4.164 125.542 121.223 0.258 0.000 2.305 364 L HA 0.241 4.582 4.340 0.001 0.000 0.281 364 L C 0.296 177.284 176.870 0.198 0.000 1.085 364 L CA -0.260 54.713 54.840 0.222 0.000 0.813 364 L CB 0.644 42.785 42.059 0.137 0.000 1.157 364 L HN 0.643 nan 8.230 nan 0.000 0.436 365 H N 4.864 123.988 119.070 0.090 0.000 2.638 365 H HA 0.449 5.005 4.556 0.001 0.000 0.317 365 H C -0.615 174.764 175.328 0.085 0.000 1.006 365 H CA -0.559 55.532 56.048 0.072 0.000 1.222 365 H CB 1.915 31.718 29.762 0.068 0.000 1.419 365 H HN 0.431 nan 8.280 nan 0.000 0.489 366 I N 3.743 124.387 120.570 0.123 0.000 2.377 366 I HA 0.134 4.304 4.170 0.001 0.000 0.293 366 I C -0.833 175.377 176.117 0.154 0.000 0.987 366 I CA -0.740 60.632 61.300 0.120 0.000 1.185 366 I CB 1.179 39.179 38.000 -0.000 0.000 1.341 366 I HN 0.475 nan 8.210 nan 0.000 0.455 367 Y N 6.182 126.528 120.300 0.077 0.000 2.373 367 Y HA 0.489 5.039 4.550 0.001 0.000 0.336 367 Y C -1.338 174.655 175.900 0.154 0.000 0.979 367 Y CA -0.758 57.386 58.100 0.073 0.000 1.080 367 Y CB 1.398 39.893 38.460 0.059 0.000 1.190 367 Y HN 0.528 nan 8.280 nan 0.000 0.446 368 D N 7.677 127.574 120.400 -0.838 0.000 2.964 368 D HA 0.279 4.919 4.640 0.001 0.000 0.234 368 D C -2.367 173.278 176.300 -1.091 0.000 1.223 368 D CA -1.890 51.670 54.000 -0.733 0.000 0.889 368 D CB 3.324 44.052 40.800 -0.120 0.000 1.609 368 D HN 0.368 nan 8.370 nan 0.000 0.523 369 P HA 0.017 nan 4.420 nan 0.000 0.233 369 P C 0.658 177.556 177.300 -0.670 0.000 1.167 369 P CA 0.680 63.255 63.100 -0.876 0.000 0.770 369 P CB 0.820 31.926 31.700 -0.990 0.000 0.837 370 K N -1.443 118.590 120.400 -0.612 0.000 2.511 370 K HA 0.174 4.494 4.320 0.001 0.000 0.206 370 K C 0.148 176.664 176.600 -0.140 0.000 1.333 370 K CA 0.208 56.270 56.287 -0.375 0.000 0.957 370 K CB 0.425 32.724 32.500 -0.335 0.000 1.172 370 K HN -0.179 nan 8.250 nan 0.000 0.547 371 V N 4.584 124.457 119.914 -0.068 0.000 2.521 371 V HA 0.181 4.302 4.120 0.001 0.000 0.286 371 V C -2.218 173.845 176.094 -0.053 0.000 1.034 371 V CA -1.469 60.845 62.300 0.023 0.000 1.045 371 V CB 0.566 32.465 31.823 0.126 0.000 0.974 371 V HN 0.137 nan 8.190 nan 0.000 0.480 372 P HA 0.169 nan 4.420 nan 0.000 0.271 372 P C 0.679 177.934 177.300 -0.076 0.000 1.218 372 P CA -0.458 62.607 63.100 -0.058 0.000 0.780 372 P CB 0.473 32.150 31.700 -0.038 0.000 0.901 373 R N 1.724 122.171 120.500 -0.088 0.000 2.120 373 R HA -0.168 4.172 4.340 0.001 0.000 0.234 373 R C 1.063 177.301 176.300 -0.103 0.000 1.123 373 R CA 1.513 57.547 56.100 -0.109 0.000 0.975 373 R CB -0.752 29.495 30.300 -0.088 0.000 0.866 373 R HN 0.271 nan 8.270 nan 0.000 0.446 374 E N 0.860 121.017 120.200 -0.071 0.000 2.153 374 E HA -0.209 4.142 4.350 0.001 0.000 0.194 374 E C 1.942 178.512 176.600 -0.050 0.000 0.988 374 E CA 1.340 57.707 56.400 -0.056 0.000 0.811 374 E CB -0.089 29.587 29.700 -0.039 0.000 0.746 374 E HN 0.349 nan 8.360 nan 0.000 0.466 375 Q N 0.322 120.096 119.800 -0.042 0.000 2.123 375 Q HA -0.017 4.324 4.340 0.001 0.000 0.199 375 Q C 1.803 177.779 176.000 -0.040 0.000 0.966 375 Q CA 1.189 56.987 55.803 -0.008 0.000 0.845 375 Q CB -0.062 28.701 28.738 0.042 0.000 0.907 375 Q HN 0.366 nan 8.270 nan 0.000 0.439 376 I N -0.911 119.557 120.570 -0.169 0.000 2.252 376 I HA -0.224 3.946 4.170 0.001 0.000 0.245 376 I C 1.982 177.958 176.117 -0.235 0.000 1.102 376 I CA 0.681 61.736 61.300 -0.409 0.000 1.385 376 I CB -0.278 37.308 38.000 -0.690 0.000 1.064 376 I HN 0.022 nan 8.210 nan 0.000 0.414 377 V N 0.578 120.398 119.914 -0.158 0.000 2.287 377 V HA -0.251 3.869 4.120 0.001 0.000 0.248 377 V C 2.474 178.536 176.094 -0.054 0.000 1.053 377 V CA 1.655 63.897 62.300 -0.098 0.000 1.027 377 V CB -0.443 31.333 31.823 -0.079 0.000 0.646 377 V HN 0.238 nan 8.190 nan 0.000 0.447 378 V N 0.124 120.016 119.914 -0.035 0.000 2.295 378 V HA -0.262 3.858 4.120 0.001 0.000 0.246 378 V C 2.288 178.387 176.094 0.008 0.000 1.049 378 V CA 2.247 64.543 62.300 -0.008 0.000 1.024 378 V CB -0.723 31.103 31.823 0.005 0.000 0.648 378 V HN 0.555 nan 8.190 nan 0.000 0.447 379 D N 0.063 120.485 120.400 0.036 0.000 2.144 379 D HA -0.103 4.537 4.640 0.001 0.000 0.199 379 D C 1.931 178.261 176.300 0.050 0.000 0.984 379 D CA 1.232 55.281 54.000 0.081 0.000 0.834 379 D CB -0.115 40.833 40.800 0.246 0.000 0.955 379 D HN 0.366 nan 8.370 nan 0.000 0.465 380 L N 0.064 121.309 121.223 0.035 0.000 2.558 380 L HA 0.075 4.416 4.340 0.001 0.000 0.225 380 L C 1.100 177.962 176.870 -0.015 0.000 1.128 380 L CA 0.005 54.853 54.840 0.014 0.000 0.868 380 L CB 0.131 42.197 42.059 0.013 0.000 1.006 380 L HN -0.190 nan 8.230 nan 0.000 0.454 390 Q N -0.342 119.460 119.800 0.004 0.000 2.124 390 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 390 Q C 1.889 177.895 176.000 0.009 0.000 0.977 390 Q CA 2.209 58.019 55.803 0.011 0.000 0.850 390 Q CB -0.015 28.728 28.738 0.008 0.000 0.901 390 Q HN 0.388 nan 8.270 nan 0.000 0.429 391 V N 0.075 119.986 119.914 -0.005 0.000 2.358 391 V HA -0.220 3.901 4.120 0.001 0.000 0.246 391 V C 2.210 178.288 176.094 -0.027 0.000 1.047 391 V CA 1.866 64.156 62.300 -0.017 0.000 1.035 391 V CB -0.493 31.313 31.823 -0.028 0.000 0.658 391 V HN 0.312 nan 8.190 nan 0.000 0.452 392 S N -0.163 115.523 115.700 -0.024 0.000 2.368 392 S HA -0.170 4.300 4.470 0.001 0.000 0.225 392 S C 2.102 176.683 174.600 -0.032 0.000 1.030 392 S CA 1.445 59.626 58.200 -0.031 0.000 0.999 392 S CB -0.288 62.898 63.200 -0.024 0.000 0.844 392 S HN 0.546 nan 8.310 nan 0.000 0.459 393 R N 0.472 120.967 120.500 -0.009 0.000 2.073 393 R HA 0.145 4.486 4.340 0.001 0.000 0.229 393 R C 1.817 178.129 176.300 0.020 0.000 1.120 393 R CA 0.973 57.077 56.100 0.005 0.000 0.967 393 R CB -0.230 30.096 30.300 0.042 0.000 0.862 393 R HN 0.357 nan 8.270 nan 0.000 0.436 394 L N -0.157 121.099 121.223 0.055 0.000 2.575 394 L HA 0.211 4.551 4.340 0.001 0.000 0.228 394 L C -0.027 176.879 176.870 0.061 0.000 1.075 394 L CA -0.087 54.839 54.840 0.144 0.000 0.867 394 L CB 0.882 43.023 42.059 0.137 0.000 1.097 394 L HN -0.136 nan 8.230 nan 0.000 0.485 395 V N 0.104 120.003 119.914 -0.024 0.000 2.417 395 V HA 0.378 4.499 4.120 0.001 0.000 0.291 395 V C -0.206 175.788 176.094 -0.166 0.000 1.024 395 V CA -0.308 61.947 62.300 -0.075 0.000 0.861 395 V CB 1.587 33.374 31.823 -0.060 0.000 0.985 395 V HN 0.049 nan 8.190 nan 0.000 0.436 396 T N 6.016 120.398 114.554 -0.287 0.000 2.829 396 T HA 0.651 5.002 4.350 0.001 0.000 0.280 396 T C -0.320 174.247 174.700 -0.221 0.000 0.999 396 T CA -0.234 61.656 62.100 -0.351 0.000 0.983 396 T CB 1.401 69.809 68.868 -0.767 0.000 0.968 396 T HN 0.383 nan 8.240 nan 0.000 0.446 397 I N 2.619 123.107 120.570 -0.136 0.000 2.321 397 I HA 0.296 4.467 4.170 0.001 0.000 0.291 397 I C 0.364 176.476 176.117 -0.009 0.000 0.998 397 I CA -0.387 60.867 61.300 -0.077 0.000 1.227 397 I CB 1.316 39.254 38.000 -0.103 0.000 1.368 397 I HN 0.527 nan 8.210 nan 0.000 0.466 398 S N 5.599 121.342 115.700 0.071 0.000 2.554 398 S HA 0.285 4.755 4.470 0.001 0.000 0.278 398 S C 0.946 175.648 174.600 0.168 0.000 1.242 398 S CA -0.852 57.424 58.200 0.126 0.000 1.051 398 S CB 1.694 64.996 63.200 0.170 0.000 0.986 398 S HN 0.536 nan 8.310 nan 0.000 0.502 399 K N 1.258 121.723 120.400 0.108 0.000 2.228 399 K HA -0.005 4.316 4.320 0.001 0.000 0.202 399 K C 0.400 177.067 176.600 0.111 0.000 1.051 399 K CA 0.895 57.247 56.287 0.107 0.000 0.960 399 K CB -0.018 32.511 32.500 0.048 0.000 0.743 399 K HN 0.783 nan 8.250 nan 0.000 0.458 400 D N -1.404 118.968 120.400 -0.046 0.000 2.583 400 D HA 0.089 4.729 4.640 0.001 0.000 0.248 400 D C -2.586 173.378 176.300 -0.561 0.000 1.209 400 D CA -1.638 52.120 54.000 -0.403 0.000 0.848 400 D CB 2.049 42.751 40.800 -0.162 0.000 1.431 400 D HN -0.305 nan 8.370 nan 0.000 0.436 401 P HA -0.081 nan 4.420 nan 0.000 0.221 401 P C 1.133 178.164 177.300 -0.449 0.000 1.150 401 P CA 0.986 63.694 63.100 -0.654 0.000 0.800 401 P CB -0.051 31.235 31.700 -0.691 0.000 0.787 402 Y N 0.635 120.829 120.300 -0.177 0.000 2.314 402 Y HA -0.069 4.481 4.550 0.001 0.000 0.293 402 Y C 2.724 178.582 175.900 -0.071 0.000 1.129 402 Y CA 0.991 59.027 58.100 -0.106 0.000 1.201 402 Y CB -1.020 37.381 38.460 -0.098 0.000 0.999 402 Y HN 0.029 nan 8.280 nan 0.000 0.541 403 E N 0.047 120.281 120.200 0.056 0.000 2.077 403 E HA -0.222 4.129 4.350 0.001 0.000 0.193 403 E C 2.389 179.010 176.600 0.035 0.000 0.989 403 E CA 0.997 57.425 56.400 0.047 0.000 0.800 403 E CB -0.171 29.562 29.700 0.054 0.000 0.746 403 E HN 0.441 nan 8.360 nan 0.000 0.452 404 A N 0.093 122.927 122.820 0.024 0.000 1.902 404 A HA -0.191 4.129 4.320 0.001 0.000 0.217 404 A C 2.270 179.842 177.584 -0.020 0.000 1.181 404 A CA 1.388 53.458 52.037 0.056 0.000 0.623 404 A CB -0.532 18.515 19.000 0.077 0.000 0.818 404 A HN 0.451 nan 8.150 nan 0.000 0.443 405 C N -0.086 119.200 119.300 -0.025 0.000 2.618 405 C HA 0.113 4.574 4.460 0.001 0.000 0.264 405 C C 0.843 175.832 174.990 -0.002 0.000 1.334 405 C CA -0.557 58.462 59.018 0.002 0.000 1.731 405 C CB -1.242 26.511 27.740 0.020 0.000 1.852 405 C HN 0.536 nan 8.230 nan 0.000 0.566 406 D N 0.664 121.050 120.400 -0.023 0.000 2.349 406 D HA 0.340 4.980 4.640 0.001 0.000 0.266 406 D C 1.218 177.474 176.300 -0.073 0.000 1.293 406 D CA 1.464 55.448 54.000 -0.027 0.000 0.926 406 D CB -0.045 40.746 40.800 -0.014 0.000 1.090 406 D HN 0.526 nan 8.370 nan 0.000 0.502 407 G N 2.746 111.506 108.800 -0.066 0.000 2.143 407 G HA2 -0.137 3.824 3.960 0.001 0.000 0.248 407 G HA3 -0.137 3.824 3.960 0.001 0.000 0.248 407 G C 0.441 175.278 174.900 -0.104 0.000 0.991 407 G CA 0.257 45.303 45.100 -0.090 0.000 0.689 407 G HN 0.848 nan 8.290 nan 0.000 0.522 408 A N -0.630 122.149 122.820 -0.068 0.000 2.302 408 A HA 0.730 5.051 4.320 0.001 0.000 0.285 408 A C 1.026 178.607 177.584 -0.004 0.000 1.105 408 A CA 0.199 52.237 52.037 0.001 0.000 0.816 408 A CB 0.392 19.420 19.000 0.047 0.000 1.067 408 A HN 0.423 nan 8.150 nan 0.000 0.489 409 H N 0.290 119.429 119.070 0.114 0.000 2.497 409 H HA 0.330 4.886 4.556 0.001 0.000 0.282 409 H C 0.654 176.154 175.328 0.287 0.000 1.003 409 H CA 1.302 57.462 56.048 0.187 0.000 1.307 409 H CB 0.510 30.371 29.762 0.164 0.000 1.437 409 H HN 0.750 nan 8.280 nan 0.000 0.544 410 A N 0.883 123.918 122.820 0.358 0.000 2.549 410 A HA 0.521 4.842 4.320 0.001 0.000 0.297 410 A C -1.129 176.611 177.584 0.260 0.000 1.061 410 A CA -0.518 51.737 52.037 0.365 0.000 0.690 410 A CB 1.878 21.121 19.000 0.405 0.000 1.287 410 A HN -0.027 nan 8.150 nan 0.000 0.402 411 V N 1.600 121.655 119.914 0.235 0.000 2.409 411 V HA 0.534 4.655 4.120 0.001 0.000 0.291 411 V C -0.588 175.621 176.094 0.193 0.000 1.020 411 V CA -0.523 61.868 62.300 0.153 0.000 0.848 411 V CB 1.477 33.350 31.823 0.083 0.000 0.990 411 V HN 0.671 nan 8.190 nan 0.000 0.430 412 V N 6.455 126.474 119.914 0.175 0.000 2.350 412 V HA 0.479 4.600 4.120 0.001 0.000 0.285 412 V C -0.135 176.043 176.094 0.140 0.000 1.014 412 V CA -0.373 62.066 62.300 0.232 0.000 0.831 412 V CB 1.575 33.530 31.823 0.220 0.000 1.000 412 V HN 0.694 nan 8.190 nan 0.000 0.433 413 I N 4.116 124.768 120.570 0.138 0.000 2.312 413 I HA 0.238 4.409 4.170 0.001 0.000 0.291 413 I C 0.617 176.792 176.117 0.096 0.000 1.031 413 I CA -0.004 61.314 61.300 0.031 0.000 1.293 413 I CB 1.143 39.164 38.000 0.035 0.000 1.403 413 I HN 0.673 nan 8.210 nan 0.000 0.484 414 C N 3.012 122.366 119.300 0.089 0.000 3.188 414 C HA 0.183 4.644 4.460 0.001 0.000 0.315 414 C C 0.932 175.946 174.990 0.040 0.000 1.285 414 C CA 0.180 59.223 59.018 0.041 0.000 1.729 414 C CB -0.074 27.698 27.740 0.054 0.000 2.257 414 C HN 0.729 nan 8.230 nan 0.000 0.645 415 T N 1.761 116.411 114.554 0.161 0.000 2.848 415 T HA 0.210 4.561 4.350 0.001 0.000 0.285 415 T C 0.257 175.041 174.700 0.140 0.000 0.995 415 T CA -0.172 61.978 62.100 0.083 0.000 0.970 415 T CB 1.375 70.311 68.868 0.113 0.000 0.976 415 T HN 0.349 nan 8.240 nan 0.000 0.441 416 E N 1.985 122.123 120.200 -0.104 0.000 2.330 416 E HA -0.029 4.322 4.350 0.001 0.000 0.210 416 E C -0.808 175.728 176.600 -0.108 0.000 1.256 416 E CA -0.546 55.828 56.400 -0.044 0.000 1.346 416 E CB -0.305 29.336 29.700 -0.098 0.000 1.308 416 E HN 0.642 nan 8.360 nan 0.000 0.441 417 W N 1.339 122.598 121.300 -0.069 0.000 2.257 417 W HA -0.006 4.655 4.660 0.001 0.000 0.337 417 W C 1.071 177.426 176.519 -0.272 0.000 1.321 417 W CA -0.357 56.810 57.345 -0.297 0.000 1.267 417 W CB 0.524 29.572 29.460 -0.688 0.000 1.187 417 W HN 0.086 nan 8.180 nan 0.000 0.565 418 D N 2.271 122.722 120.400 0.085 0.000 2.182 418 D HA -0.222 4.418 4.640 0.001 0.000 0.201 418 D C 2.237 178.555 176.300 0.031 0.000 0.986 418 D CA 1.839 55.872 54.000 0.055 0.000 0.847 418 D CB -0.250 40.589 40.800 0.064 0.000 0.942 418 D HN 0.527 nan 8.370 nan 0.000 0.467 419 M N -1.613 117.950 119.600 -0.062 0.000 2.296 419 M HA -0.041 4.440 4.480 0.001 0.000 0.265 419 M C 1.394 177.735 176.300 0.068 0.000 1.064 419 M CA 1.089 56.359 55.300 -0.051 0.000 1.109 419 M CB -0.423 32.096 32.600 -0.134 0.000 1.396 419 M HN -0.212 nan 8.290 nan 0.000 0.430 420 F N 1.818 121.865 119.950 0.161 0.000 2.186 420 F HA 0.012 4.539 4.527 0.001 0.000 0.299 420 F C 2.570 178.492 175.800 0.203 0.000 1.090 420 F CA 1.145 59.238 58.000 0.154 0.000 1.307 420 F CB -1.033 38.086 39.000 0.198 0.000 1.019 420 F HN 0.244 nan 8.300 nan 0.000 0.489 421 K N 0.402 121.011 120.400 0.350 0.000 2.283 421 K HA -0.134 4.187 4.320 0.001 0.000 0.202 421 K C 1.068 177.833 176.600 0.275 0.000 1.048 421 K CA 1.106 57.567 56.287 0.290 0.000 0.948 421 K CB 0.077 32.687 32.500 0.183 0.000 0.742 421 K HN 0.134 nan 8.250 nan 0.000 0.458 422 E N 0.606 120.929 120.200 0.205 0.000 2.474 422 E HA 0.079 4.429 4.350 0.001 0.000 0.195 422 E C 0.296 176.967 176.600 0.119 0.000 1.039 422 E CA -0.025 56.464 56.400 0.148 0.000 0.881 422 E CB 0.193 29.953 29.700 0.100 0.000 0.970 422 E HN 0.306 nan 8.360 nan 0.000 0.486 423 L N 1.452 122.711 121.223 0.061 0.000 2.473 423 L HA 0.061 4.401 4.340 0.001 0.000 0.268 423 L C 0.817 177.622 176.870 -0.107 0.000 1.215 423 L CA -0.193 54.575 54.840 -0.119 0.000 0.823 423 L CB 0.258 42.011 42.059 -0.509 0.000 1.099 423 L HN -0.161 nan 8.230 nan 0.000 0.483 424 D N 0.490 120.926 120.400 0.060 0.000 2.435 424 D HA 0.042 4.683 4.640 0.001 0.000 0.230 424 D C 0.469 176.810 176.300 0.068 0.000 1.215 424 D CA 0.157 54.213 54.000 0.093 0.000 0.947 424 D CB 0.300 41.142 40.800 0.071 0.000 1.048 424 D HN 0.275 nan 8.370 nan 0.000 0.512 425 Y N 1.636 122.064 120.300 0.214 0.000 2.516 425 Y HA -0.015 4.535 4.550 0.001 0.000 0.291 425 Y C 2.130 178.248 175.900 0.363 0.000 1.131 425 Y CA 0.430 58.700 58.100 0.284 0.000 1.281 425 Y CB 0.330 38.907 38.460 0.195 0.000 1.013 425 Y HN 0.417 nan 8.280 nan 0.000 0.554 426 E N 0.326 120.722 120.200 0.327 0.000 2.028 426 E HA -0.252 4.099 4.350 0.001 0.000 0.191 426 E C 2.176 178.885 176.600 0.182 0.000 0.988 426 E CA 1.009 57.533 56.400 0.207 0.000 0.799 426 E CB -0.234 29.536 29.700 0.117 0.000 0.755 426 E HN 0.403 nan 8.360 nan 0.000 0.447 427 R N 1.097 121.679 120.500 0.136 0.000 2.096 427 R HA -0.179 4.161 4.340 0.001 0.000 0.240 427 R C 2.356 178.745 176.300 0.148 0.000 1.139 427 R CA 1.382 57.532 56.100 0.083 0.000 0.952 427 R CB -0.292 29.999 30.300 -0.016 0.000 0.854 427 R HN 0.134 nan 8.270 nan 0.000 0.436 428 I N -0.174 120.548 120.570 0.253 0.000 2.142 428 I HA -0.325 3.846 4.170 0.001 0.000 0.240 428 I C 2.708 178.994 176.117 0.282 0.000 1.078 428 I CA 1.581 63.056 61.300 0.292 0.000 1.343 428 I CB -0.736 37.453 38.000 0.315 0.000 1.046 428 I HN 0.402 nan 8.210 nan 0.000 0.405 429 H N 2.112 121.327 119.070 0.242 0.000 2.319 429 H HA -0.227 4.330 4.556 0.001 0.000 0.297 429 H C 2.219 177.492 175.328 -0.091 0.000 1.097 429 H CA 2.033 58.016 56.048 -0.110 0.000 1.285 429 H CB 0.077 29.568 29.762 -0.451 0.000 1.368 429 H HN 0.264 nan 8.280 nan 0.000 0.495 430 K N 0.322 120.740 120.400 0.029 0.000 2.059 430 K HA -0.154 4.167 4.320 0.001 0.000 0.212 430 K C 1.971 178.522 176.600 -0.082 0.000 1.050 430 K CA 1.696 57.967 56.287 -0.026 0.000 0.927 430 K CB 0.011 32.520 32.500 0.016 0.000 0.714 430 K HN 0.289 nan 8.250 nan 0.000 0.447 431 K N -0.240 120.131 120.400 -0.048 0.000 2.372 431 K HA 0.186 4.507 4.320 0.001 0.000 0.200 431 K C 0.314 176.870 176.600 -0.073 0.000 1.022 431 K CA -0.182 56.075 56.287 -0.052 0.000 1.125 431 K CB 0.399 32.889 32.500 -0.016 0.000 0.855 431 K HN 0.113 nan 8.250 nan 0.000 0.524 432 M N 1.367 120.901 119.600 -0.111 0.000 2.255 432 M HA 0.223 4.703 4.480 0.001 0.000 0.336 432 M C 0.123 176.306 176.300 -0.195 0.000 1.135 432 M CA -0.430 54.798 55.300 -0.120 0.000 1.145 432 M CB 0.857 33.419 32.600 -0.063 0.000 1.473 432 M HN -0.045 nan 8.290 nan 0.000 0.462 433 L N 2.116 123.209 121.223 -0.216 0.000 2.464 433 L HA 0.249 4.589 4.340 0.001 0.000 0.264 433 L C 0.080 176.843 176.870 -0.178 0.000 1.199 433 L CA -0.325 54.359 54.840 -0.260 0.000 0.818 433 L CB 0.209 41.950 42.059 -0.529 0.000 1.102 433 L HN 0.475 nan 8.230 nan 0.000 0.473 434 K N 1.945 122.284 120.400 -0.102 0.000 2.324 434 K HA 0.502 4.822 4.320 0.001 0.000 0.253 434 K C -2.243 174.415 176.600 0.097 0.000 0.932 434 K CA -1.709 54.545 56.287 -0.055 0.000 0.799 434 K CB 1.302 33.743 32.500 -0.099 0.000 1.154 434 K HN 0.374 nan 8.250 nan 0.000 0.425 435 P HA 0.269 nan 4.420 nan 0.000 0.271 435 P C -0.973 176.271 177.300 -0.093 0.000 1.218 435 P CA -0.515 62.562 63.100 -0.039 0.000 0.780 435 P CB 0.726 32.370 31.700 -0.093 0.000 0.901 436 A N 2.441 125.134 122.820 -0.213 0.000 2.292 436 A HA 0.640 4.961 4.320 0.001 0.000 0.319 436 A C -0.786 176.745 177.584 -0.088 0.000 1.206 436 A CA -0.509 51.510 52.037 -0.030 0.000 0.835 436 A CB 0.035 18.998 19.000 -0.062 0.000 1.164 436 A HN 0.421 nan 8.150 nan 0.000 0.505 437 F N 1.132 121.170 119.950 0.147 0.000 2.522 437 F HA 0.637 5.165 4.527 0.001 0.000 0.324 437 F C 0.109 175.816 175.800 -0.156 0.000 1.077 437 F CA -0.572 57.377 58.000 -0.085 0.000 0.944 437 F CB 1.959 40.820 39.000 -0.232 0.000 1.175 437 F HN 0.328 nan 8.300 nan 0.000 0.468 438 I N 2.913 123.336 120.570 -0.245 0.000 2.436 438 I HA 0.335 4.506 4.170 0.001 0.000 0.289 438 I C -1.358 174.459 176.117 -0.500 0.000 1.010 438 I CA -0.566 60.550 61.300 -0.306 0.000 1.098 438 I CB 1.533 39.277 38.000 -0.427 0.000 1.266 438 I HN 0.365 nan 8.210 nan 0.000 0.434 439 F N 3.890 123.850 119.950 0.017 0.000 2.375 439 F HA 0.269 4.797 4.527 0.001 0.000 0.361 439 F C 0.220 176.130 175.800 0.183 0.000 1.117 439 F CA -0.742 57.285 58.000 0.044 0.000 1.037 439 F CB 0.891 39.809 39.000 -0.136 0.000 1.192 439 F HN 0.347 nan 8.300 nan 0.000 0.452 440 D N 2.676 123.244 120.400 0.279 0.000 2.456 440 D HA 0.231 4.872 4.640 0.001 0.000 0.219 440 D C 1.036 177.475 176.300 0.232 0.000 1.126 440 D CA -0.219 53.905 54.000 0.207 0.000 0.890 440 D CB 1.296 42.159 40.800 0.104 0.000 1.025 440 D HN 0.694 nan 8.370 nan 0.000 0.511 441 G N 3.151 112.039 108.800 0.147 0.000 3.026 441 G HA2 -0.070 3.891 3.960 0.001 0.000 0.208 441 G HA3 -0.070 3.891 3.960 0.001 0.000 0.208 441 G C 1.144 175.930 174.900 -0.190 0.000 1.169 441 G CA -0.099 44.826 45.100 -0.292 0.000 0.788 441 G HN 0.310 nan 8.290 nan 0.000 0.533 442 R N -0.450 120.025 120.500 -0.041 0.000 2.531 442 R HA 0.183 4.523 4.340 0.001 0.000 0.316 442 R C 0.551 176.853 176.300 0.004 0.000 0.955 442 R CA -0.489 55.593 56.100 -0.029 0.000 1.120 442 R CB 0.283 30.585 30.300 0.003 0.000 1.361 442 R HN 0.102 nan 8.270 nan 0.000 0.534 443 R N 0.279 120.800 120.500 0.035 0.000 3.758 443 R HA -0.104 4.237 4.340 0.001 0.000 0.299 443 R C 1.073 177.401 176.300 0.048 0.000 1.182 443 R CA 1.053 57.180 56.100 0.045 0.000 0.809 443 R CB -2.907 27.403 30.300 0.016 0.000 1.249 443 R HN 0.282 nan 8.270 nan 0.000 0.497 444 V N -3.472 116.486 119.914 0.074 0.000 3.406 444 V HA 0.098 4.218 4.120 0.001 0.000 0.263 444 V C 1.804 177.953 176.094 0.092 0.000 1.172 444 V CA 0.963 63.315 62.300 0.087 0.000 1.140 444 V CB -0.100 31.805 31.823 0.137 0.000 0.784 444 V HN 0.256 nan 8.190 nan 0.000 0.467 445 L N 0.340 121.619 121.223 0.093 0.000 2.628 445 L HA 0.332 4.672 4.340 0.001 0.000 0.229 445 L C 0.111 177.038 176.870 0.095 0.000 1.137 445 L CA -0.255 54.634 54.840 0.081 0.000 0.909 445 L CB -0.384 41.682 42.059 0.013 0.000 1.137 445 L HN 0.253 nan 8.230 nan 0.000 0.470 446 D N 1.244 121.652 120.400 0.013 0.000 2.506 446 D HA 0.198 4.838 4.640 0.001 0.000 0.234 446 D C 1.349 177.580 176.300 -0.116 0.000 1.143 446 D CA 1.433 55.335 54.000 -0.163 0.000 0.871 446 D CB 0.842 41.568 40.800 -0.123 0.000 1.190 446 D HN 0.282 nan 8.370 nan 0.000 0.459 447 G N 1.284 109.971 108.800 -0.188 0.000 2.162 447 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 447 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 447 G C 0.654 175.548 174.900 -0.010 0.000 0.976 447 G CA -0.013 45.039 45.100 -0.079 0.000 0.655 447 G HN 0.416 nan 8.290 nan 0.000 0.533 448 L N 0.079 121.323 121.223 0.035 0.000 2.766 448 L HA 0.384 4.724 4.340 0.001 0.000 0.242 448 L C 1.916 178.852 176.870 0.110 0.000 1.136 448 L CA 0.355 55.231 54.840 0.059 0.000 0.933 448 L CB -0.504 41.568 42.059 0.021 0.000 1.241 448 L HN 0.493 nan 8.230 nan 0.000 0.522 449 H N -0.640 118.394 119.070 -0.059 0.000 2.357 449 H HA -0.064 4.493 4.556 0.001 0.000 0.301 449 H C 1.343 176.647 175.328 -0.040 0.000 1.082 449 H CA 1.097 57.108 56.048 -0.061 0.000 1.342 449 H CB 0.473 30.208 29.762 -0.045 0.000 1.389 449 H HN 0.358 nan 8.280 nan 0.000 0.511 450 N N 1.069 119.834 118.700 0.109 0.000 2.104 450 N HA -0.138 4.603 4.740 0.001 0.000 0.190 450 N C 1.826 177.354 175.510 0.030 0.000 1.024 450 N CA 1.210 54.290 53.050 0.050 0.000 0.853 450 N CB -0.244 38.264 38.487 0.034 0.000 1.008 450 N HN 0.480 nan 8.380 nan 0.000 0.424 451 E N 0.807 121.028 120.200 0.034 0.000 2.072 451 E HA -0.023 4.328 4.350 0.001 0.000 0.191 451 E C 2.182 178.801 176.600 0.031 0.000 0.985 451 E CA 0.550 56.968 56.400 0.030 0.000 0.801 451 E CB -0.292 29.433 29.700 0.042 0.000 0.750 451 E HN 0.282 nan 8.360 nan 0.000 0.452 452 L N 0.534 121.770 121.223 0.021 0.000 2.046 452 L HA -0.226 4.115 4.340 0.001 0.000 0.208 452 L C 2.497 179.415 176.870 0.080 0.000 1.077 452 L CA 1.294 56.173 54.840 0.064 0.000 0.747 452 L CB -0.353 41.633 42.059 -0.123 0.000 0.896 452 L HN 0.174 nan 8.230 nan 0.000 0.432 453 Q N -0.695 119.107 119.800 0.004 0.000 2.084 453 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 453 Q C 2.203 178.167 176.000 -0.059 0.000 0.978 453 Q CA 2.048 57.835 55.803 -0.027 0.000 0.844 453 Q CB -0.205 28.519 28.738 -0.023 0.000 0.898 453 Q HN 0.454 nan 8.270 nan 0.000 0.426 454 T N 1.203 115.731 114.554 -0.043 0.000 2.759 454 T HA -0.128 4.223 4.350 0.001 0.000 0.269 454 T C 1.795 176.425 174.700 -0.116 0.000 1.042 454 T CA 0.979 63.043 62.100 -0.059 0.000 1.140 454 T CB -0.169 68.681 68.868 -0.030 0.000 0.864 454 T HN 0.207 nan 8.240 nan 0.000 0.455 455 I N 0.300 120.786 120.570 -0.140 0.000 2.286 455 I HA -0.017 4.154 4.170 0.001 0.000 0.248 455 I C 2.101 177.814 176.117 -0.673 0.000 1.115 455 I CA 1.351 62.469 61.300 -0.303 0.000 1.392 455 I CB -0.160 37.729 38.000 -0.186 0.000 1.065 455 I HN 0.513 nan 8.210 nan 0.000 0.418 456 G N -0.526 107.952 108.800 -0.538 0.000 2.234 456 G HA2 -0.159 3.801 3.960 0.001 0.000 0.153 456 G HA3 -0.159 3.801 3.960 0.001 0.000 0.153 456 G C 0.112 174.818 174.900 -0.323 0.000 1.013 456 G CA -0.768 44.046 45.100 -0.478 0.000 0.712 456 G HN 0.122 nan 8.290 nan 0.000 0.491 457 F N 1.572 121.409 119.950 -0.187 0.000 2.429 457 F HA 0.478 5.005 4.527 0.001 0.000 0.348 457 F C 1.081 176.745 175.800 -0.226 0.000 1.109 457 F CA -0.047 57.872 58.000 -0.135 0.000 1.232 457 F CB 1.009 39.926 39.000 -0.138 0.000 1.157 457 F HN 0.090 nan 8.300 nan 0.000 0.564 458 Q N 3.806 123.521 119.800 -0.141 0.000 2.314 458 Q HA 0.375 4.715 4.340 0.001 0.000 0.257 458 Q C -1.214 174.666 176.000 -0.200 0.000 0.975 458 Q CA -0.693 54.977 55.803 -0.221 0.000 0.933 458 Q CB 0.818 29.308 28.738 -0.414 0.000 1.195 458 Q HN 0.622 nan 8.270 nan 0.000 0.426 459 I N 3.712 124.152 120.570 -0.218 0.000 2.378 459 I HA 0.332 4.502 4.170 0.001 0.000 0.291 459 I C -1.213 174.723 176.117 -0.302 0.000 0.992 459 I CA -0.022 61.072 61.300 -0.343 0.000 1.154 459 I CB 1.454 39.161 38.000 -0.489 0.000 1.315 459 I HN 0.650 nan 8.210 nan 0.000 0.448 460 E N 4.525 124.550 120.200 -0.292 0.000 2.288 460 E HA 0.567 4.918 4.350 0.001 0.000 0.268 460 E C -1.099 175.516 176.600 0.024 0.000 0.885 460 E CA -0.917 55.422 56.400 -0.101 0.000 0.767 460 E CB 2.322 32.005 29.700 -0.028 0.000 1.220 460 E HN 0.577 nan 8.360 nan 0.000 0.427 461 T N 1.228 115.854 114.554 0.121 0.000 2.883 461 T HA 0.446 4.797 4.350 0.001 0.000 0.301 461 T C -0.805 174.004 174.700 0.181 0.000 1.158 461 T CA -0.593 61.619 62.100 0.186 0.000 1.007 461 T CB 0.920 69.909 68.868 0.201 0.000 1.186 461 T HN 0.339 nan 8.240 nan 0.000 0.499 462 I N 2.440 123.109 120.570 0.165 0.000 2.588 462 I HA 0.363 4.534 4.170 0.001 0.000 0.283 462 I C 1.554 177.715 176.117 0.074 0.000 1.119 462 I CA 1.208 62.574 61.300 0.111 0.000 1.419 462 I CB 0.798 38.821 38.000 0.039 0.000 1.394 462 I HN 1.044 nan 8.210 nan 0.000 0.562 463 G N 4.350 113.188 108.800 0.064 0.000 2.148 463 G HA2 -0.292 3.668 3.960 0.001 0.000 0.254 463 G HA3 -0.292 3.668 3.960 0.001 0.000 0.254 463 G C 0.076 175.007 174.900 0.051 0.000 0.981 463 G CA 0.228 45.357 45.100 0.049 0.000 0.670 463 G HN 0.661 nan 8.290 nan 0.000 0.528 464 K N 0.068 120.509 120.400 0.069 0.000 2.468 464 K HA 0.677 4.998 4.320 0.001 0.000 0.252 464 K C 0.267 176.911 176.600 0.074 0.000 0.932 464 K CA -0.018 56.310 56.287 0.070 0.000 0.794 464 K CB 1.136 33.691 32.500 0.092 0.000 1.241 464 K HN 0.498 nan 8.250 nan 0.000 0.428 465 K N 1.931 122.367 120.400 0.060 0.000 2.326 465 K HA 0.310 4.631 4.320 0.001 0.000 0.275 465 K C -0.133 176.501 176.600 0.057 0.000 1.018 465 K CA -0.296 56.023 56.287 0.054 0.000 0.962 465 K CB 0.608 33.134 32.500 0.043 0.000 0.953 465 K HN 0.408 nan 8.250 nan 0.000 0.475 466 V N 0.000 119.946 119.914 0.054 0.000 2.409 466 V HA 0.000 4.121 4.120 0.001 0.000 0.244 466 V CA 0.000 62.329 62.300 0.049 0.000 1.235 466 V CB 0.000 31.856 31.823 0.055 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556