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 2c39_1_W DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEXXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 3.187 118.887 115.700 0.000 0.000 2.438 2 S HA 0.870 5.340 4.470 0.000 0.000 0.293 2 S C -0.619 173.980 174.600 -0.002 0.000 1.141 2 S CA 0.029 58.229 58.200 -0.001 0.000 1.080 2 S CB 0.686 63.886 63.200 0.000 0.000 0.978 2 S HN 0.759 nan 8.310 nan 0.000 0.479 3 S N 3.319 119.017 115.700 -0.003 0.000 2.568 3 S HA 0.540 5.010 4.470 0.000 0.000 0.293 3 S C -0.429 174.167 174.600 -0.006 0.000 1.089 3 S CA -0.933 57.264 58.200 -0.004 0.000 0.945 3 S CB 0.952 64.150 63.200 -0.004 0.000 1.077 3 S HN 0.655 nan 8.310 nan 0.000 0.485 4 T N 4.210 118.760 114.554 -0.006 0.000 2.822 4 T HA 0.180 4.530 4.350 0.000 0.000 0.288 4 T C -2.094 172.599 174.700 -0.010 0.000 0.991 4 T CA -0.299 61.796 62.100 -0.007 0.000 1.176 4 T CB -0.800 68.065 68.868 -0.006 0.000 0.951 4 T HN 0.558 nan 8.240 nan 0.000 0.526 5 P HA 0.143 nan 4.420 nan 0.000 0.271 5 P C 0.671 177.959 177.300 -0.020 0.000 1.226 5 P CA -0.313 62.775 63.100 -0.020 0.000 0.765 5 P CB 0.878 32.562 31.700 -0.027 0.000 0.835 6 S N 1.271 116.959 115.700 -0.019 0.000 2.496 6 S HA -0.109 4.361 4.470 0.000 0.000 0.224 6 S C 1.909 176.496 174.600 -0.022 0.000 0.996 6 S CA 0.652 58.841 58.200 -0.018 0.000 0.927 6 S CB -1.439 61.753 63.200 -0.014 0.000 0.774 6 S HN 0.538 nan 8.310 nan 0.000 0.524 7 N N 1.044 119.727 118.700 -0.029 0.000 2.036 7 N HA -0.146 4.594 4.740 0.000 0.000 0.199 7 N C 1.541 177.030 175.510 -0.035 0.000 1.036 7 N CA 3.227 56.255 53.050 -0.036 0.000 0.870 7 N CB -2.031 36.425 38.487 -0.052 0.000 1.055 7 N HN 1.619 nan 8.380 nan 0.000 0.436 8 Q N -0.266 119.513 119.800 -0.035 0.000 2.402 8 Q HA -0.197 4.143 4.340 0.000 0.000 0.356 8 Q C 0.226 176.209 176.000 -0.028 0.000 1.344 8 Q CA 0.817 56.603 55.803 -0.028 0.000 1.062 8 Q CB -2.782 25.944 28.738 -0.020 0.000 1.268 8 Q HN 0.874 nan 8.270 nan 0.000 0.383 9 N N -0.259 118.419 118.700 -0.037 0.000 2.380 9 N HA 0.363 5.103 4.740 0.000 0.000 0.292 9 N C 0.293 175.789 175.510 -0.023 0.000 1.302 9 N CA 0.912 53.942 53.050 -0.033 0.000 1.007 9 N CB -0.402 38.058 38.487 -0.046 0.000 1.408 9 N HN 1.198 nan 8.380 nan 0.000 0.487 10 I N 2.273 122.832 120.570 -0.018 0.000 2.575 10 I HA 0.403 4.573 4.170 0.000 0.000 0.285 10 I C 0.560 176.669 176.117 -0.013 0.000 1.085 10 I CA -0.584 60.707 61.300 -0.014 0.000 1.403 10 I CB 0.457 38.450 38.000 -0.012 0.000 1.409 10 I HN 0.557 nan 8.210 nan 0.000 0.557 11 I N 6.953 127.516 120.570 -0.012 0.000 2.410 11 I HA 0.647 4.817 4.170 0.000 0.000 0.286 11 I C -2.232 173.876 176.117 -0.015 0.000 1.009 11 I CA -2.021 59.271 61.300 -0.013 0.000 1.111 11 I CB 1.788 39.780 38.000 -0.013 0.000 1.262 11 I HN 0.655 nan 8.210 nan 0.000 0.443 12 P HA 0.108 nan 4.420 nan 0.000 0.267 12 P C 0.834 178.122 177.300 -0.019 0.000 1.195 12 P CA 0.020 63.110 63.100 -0.016 0.000 0.773 12 P CB 0.618 32.309 31.700 -0.016 0.000 0.837 13 I N 0.661 121.221 120.570 -0.016 0.000 2.361 13 I HA -0.230 3.940 4.170 0.000 0.000 0.251 13 I C 1.737 177.841 176.117 -0.023 0.000 1.133 13 I CA 1.247 62.537 61.300 -0.017 0.000 1.413 13 I CB -0.555 37.438 38.000 -0.012 0.000 1.073 13 I HN 0.293 nan 8.210 nan 0.000 0.424 14 I N 0.909 121.466 120.570 -0.022 0.000 2.252 14 I HA -0.244 3.926 4.170 0.000 0.000 0.245 14 I C 2.531 178.627 176.117 -0.035 0.000 1.102 14 I CA 1.538 62.823 61.300 -0.025 0.000 1.385 14 I CB -0.551 37.437 38.000 -0.020 0.000 1.064 14 I HN 0.101 nan 8.210 nan 0.000 0.414 15 K N 1.140 121.518 120.400 -0.036 0.000 2.148 15 K HA -0.186 4.134 4.320 0.000 0.000 0.204 15 K C 2.237 178.796 176.600 -0.069 0.000 1.050 15 K CA 1.198 57.457 56.287 -0.047 0.000 0.942 15 K CB -0.012 32.466 32.500 -0.038 0.000 0.724 15 K HN 0.130 nan 8.250 nan 0.000 0.446 16 K N 0.903 121.266 120.400 -0.062 0.000 2.057 16 K HA -0.185 4.135 4.320 0.000 0.000 0.207 16 K C 1.500 178.037 176.600 -0.105 0.000 1.049 16 K CA 1.880 58.119 56.287 -0.080 0.000 0.931 16 K CB 0.050 32.521 32.500 -0.048 0.000 0.714 16 K HN 0.244 nan 8.250 nan 0.000 0.440 17 E N -0.119 120.037 120.200 -0.073 0.000 2.347 17 E HA -0.083 4.268 4.350 0.000 0.000 0.196 17 E C 1.816 178.361 176.600 -0.091 0.000 1.008 17 E CA 0.935 57.294 56.400 -0.068 0.000 0.852 17 E CB 0.217 29.895 29.700 -0.036 0.000 0.783 17 E HN 0.255 nan 8.360 nan 0.000 0.505 18 S N 0.740 116.380 115.700 -0.100 0.000 2.371 18 S HA -0.070 4.400 4.470 0.000 0.000 0.224 18 S C 2.037 176.535 174.600 -0.169 0.000 1.029 18 S CA 0.689 58.826 58.200 -0.104 0.000 0.978 18 S CB -0.092 63.059 63.200 -0.081 0.000 0.833 18 S HN 0.193 nan 8.310 nan 0.000 0.466 19 I N 1.336 121.759 120.570 -0.246 0.000 2.286 19 I HA -0.090 4.080 4.170 0.000 0.000 0.245 19 I C 2.162 177.822 176.117 -0.761 0.000 1.104 19 I CA 0.723 61.757 61.300 -0.445 0.000 1.397 19 I CB -0.443 37.287 38.000 -0.450 0.000 1.072 19 I HN 0.119 nan 8.210 nan 0.000 0.417 20 V N 0.056 119.641 119.914 -0.548 0.000 2.427 20 V HA -0.239 3.881 4.120 0.000 0.000 0.248 20 V C 2.502 178.466 176.094 -0.216 0.000 1.051 20 V CA 1.985 64.040 62.300 -0.409 0.000 1.048 20 V CB -0.461 31.301 31.823 -0.101 0.000 0.666 20 V HN 0.363 nan 8.190 nan 0.000 0.456 21 S N -0.130 115.482 115.700 -0.147 0.000 2.419 21 S HA -0.077 4.393 4.470 0.000 0.000 0.233 21 S C 1.823 176.379 174.600 -0.073 0.000 1.016 21 S CA 1.278 59.435 58.200 -0.071 0.000 0.974 21 S CB -0.259 62.910 63.200 -0.051 0.000 0.786 21 S HN 0.465 nan 8.310 nan 0.000 0.492 22 L N -0.278 120.878 121.223 -0.111 0.000 2.131 22 L HA 0.022 4.362 4.340 0.000 0.000 0.206 22 L C 2.014 178.908 176.870 0.041 0.000 1.087 22 L CA 0.764 55.583 54.840 -0.034 0.000 0.767 22 L CB -0.424 41.620 42.059 -0.025 0.000 0.917 22 L HN 0.238 nan 8.230 nan 0.000 0.441 23 F N 0.851 120.620 119.950 -0.302 0.000 2.161 23 F HA -0.249 4.278 4.527 0.000 0.000 0.300 23 F C 2.589 177.950 175.800 -0.732 0.000 1.089 23 F CA 1.487 59.143 58.000 -0.573 0.000 1.282 23 F CB -0.914 37.570 39.000 -0.860 0.000 1.010 23 F HN 0.258 nan 8.300 nan 0.000 0.485 24 E N 0.634 120.633 120.200 -0.336 0.000 2.097 24 E HA -0.222 4.128 4.350 0.000 0.000 0.196 24 E C 1.414 178.002 176.600 -0.020 0.000 1.000 24 E CA 1.603 57.958 56.400 -0.076 0.000 0.804 24 E CB -0.031 29.710 29.700 0.069 0.000 0.740 24 E HN 0.100 nan 8.360 nan 0.000 0.454 25 K N -0.448 119.934 120.400 -0.030 0.000 2.476 25 K HA 0.127 4.447 4.320 0.000 0.000 0.196 25 K C 0.950 177.540 176.600 -0.016 0.000 1.025 25 K CA 0.646 56.928 56.287 -0.007 0.000 1.138 25 K CB 0.514 33.013 32.500 -0.001 0.000 0.860 25 K HN 0.352 nan 8.250 nan 0.000 0.515 26 G N 2.091 110.862 108.800 -0.048 0.000 2.168 26 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 26 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 26 G C 0.055 174.926 174.900 -0.048 0.000 0.997 26 G CA 0.584 45.647 45.100 -0.061 0.000 0.708 26 G HN 0.455 nan 8.290 nan 0.000 0.520 27 I N -1.010 119.554 120.570 -0.010 0.000 2.846 27 I HA 0.791 4.961 4.170 0.000 0.000 0.307 27 I C 0.312 176.481 176.117 0.086 0.000 1.053 27 I CA -1.612 59.696 61.300 0.014 0.000 1.050 27 I CB 1.256 39.264 38.000 0.014 0.000 1.239 27 I HN 0.119 nan 8.210 nan 0.000 0.439 28 R N 3.126 123.675 120.500 0.081 0.000 2.943 28 R HA 0.396 4.736 4.340 0.000 0.000 0.246 28 R C 0.381 176.733 176.300 0.087 0.000 1.201 28 R CA -0.741 55.456 56.100 0.162 0.000 1.056 28 R CB 0.853 31.241 30.300 0.146 0.000 1.243 28 R HN 0.617 nan 8.270 nan 0.000 0.498 29 Q N 0.869 120.718 119.800 0.083 0.000 2.061 29 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 29 Q C 1.041 177.058 176.000 0.028 0.000 0.984 29 Q CA 2.139 57.963 55.803 0.035 0.000 0.846 29 Q CB -0.010 28.742 28.738 0.024 0.000 0.902 29 Q HN 0.570 nan 8.270 nan 0.000 0.421 30 D N -2.270 118.150 120.400 0.034 0.000 2.347 30 D HA -0.002 4.638 4.640 0.000 0.000 0.213 30 D C 1.200 177.512 176.300 0.019 0.000 0.985 30 D CA 1.093 55.107 54.000 0.023 0.000 0.879 30 D CB 0.343 41.157 40.800 0.023 0.000 0.919 30 D HN 0.401 nan 8.370 nan 0.000 0.526 31 G N 0.888 109.701 108.800 0.021 0.000 2.284 31 G HA2 -0.236 3.724 3.960 0.000 0.000 0.201 31 G HA3 -0.236 3.724 3.960 0.000 0.000 0.201 31 G C 0.375 175.280 174.900 0.009 0.000 0.998 31 G CA -0.081 45.028 45.100 0.014 0.000 0.651 31 G HN 0.618 nan 8.290 nan 0.000 0.489 32 R N 1.131 121.635 120.500 0.007 0.000 2.615 32 R HA 0.652 4.992 4.340 0.000 0.000 0.270 32 R C 0.082 176.369 176.300 -0.023 0.000 1.081 32 R CA -0.324 55.773 56.100 -0.005 0.000 1.154 32 R CB 0.953 31.249 30.300 -0.007 0.000 1.063 32 R HN 0.188 nan 8.270 nan 0.000 0.519 33 K N 0.965 121.346 120.400 -0.031 0.000 2.180 33 K HA 0.054 4.374 4.320 0.000 0.000 0.251 33 K C 1.349 177.892 176.600 -0.096 0.000 1.014 33 K CA -0.303 55.952 56.287 -0.053 0.000 0.913 33 K CB 0.489 32.966 32.500 -0.039 0.000 1.008 33 K HN 0.505 nan 8.250 nan 0.000 0.490 34 L N 0.913 122.053 121.223 -0.139 0.000 2.263 34 L HA -0.199 4.141 4.340 0.000 0.000 0.216 34 L C 1.940 178.716 176.870 -0.157 0.000 1.111 34 L CA 1.556 56.264 54.840 -0.218 0.000 0.773 34 L CB -0.732 41.185 42.059 -0.237 0.000 0.906 34 L HN 0.837 nan 8.230 nan 0.000 0.439 35 T N -6.058 108.440 114.554 -0.094 0.000 3.054 35 T HA 0.136 4.486 4.350 0.000 0.000 0.255 35 T C 0.380 175.063 174.700 -0.029 0.000 1.035 35 T CA -0.566 61.498 62.100 -0.060 0.000 0.941 35 T CB -0.017 68.830 68.868 -0.035 0.000 1.026 35 T HN -0.045 nan 8.240 nan 0.000 0.533 36 D N 1.363 121.741 120.400 -0.038 0.000 2.302 36 D HA 0.327 4.967 4.640 0.000 0.000 0.248 36 D C -0.570 175.728 176.300 -0.004 0.000 1.094 36 D CA -0.332 53.674 54.000 0.011 0.000 0.897 36 D CB 0.636 41.440 40.800 0.007 0.000 1.200 36 D HN 0.249 nan 8.370 nan 0.000 0.429 37 Y N 0.844 121.138 120.300 -0.010 0.000 2.300 37 Y HA 0.174 4.724 4.550 0.000 0.000 0.328 37 Y C 1.511 177.411 175.900 -0.001 0.000 1.270 37 Y CA 0.011 58.109 58.100 -0.003 0.000 1.352 37 Y CB 0.808 39.269 38.460 0.001 0.000 1.286 37 Y HN 0.085 nan 8.280 nan 0.000 0.536 38 R N 2.154 122.745 120.500 0.152 0.000 2.637 38 R HA 0.219 4.559 4.340 0.000 0.000 0.269 38 R C -2.379 173.994 176.300 0.122 0.000 1.089 38 R CA -1.592 54.567 56.100 0.098 0.000 1.177 38 R CB -0.195 30.140 30.300 0.059 0.000 1.091 38 R HN 0.393 nan 8.270 nan 0.000 0.540 39 P HA -0.068 nan 4.420 nan 0.000 0.264 39 P C -1.209 176.123 177.300 0.055 0.000 1.183 39 P CA 0.176 63.313 63.100 0.062 0.000 0.763 39 P CB 0.409 32.134 31.700 0.042 0.000 0.807 40 L N 3.183 124.437 121.223 0.052 0.000 2.319 40 L HA 0.478 4.818 4.340 0.000 0.000 0.281 40 L C -0.587 176.258 176.870 -0.041 0.000 1.005 40 L CA 0.069 54.910 54.840 0.001 0.000 0.828 40 L CB 1.369 43.422 42.059 -0.009 0.000 1.227 40 L HN 0.145 nan 8.230 nan 0.000 0.415 41 S N 5.893 121.529 115.700 -0.107 0.000 2.454 41 S HA 0.743 5.213 4.470 0.000 0.000 0.306 41 S C -0.525 173.902 174.600 -0.288 0.000 1.100 41 S CA -0.381 57.737 58.200 -0.137 0.000 1.087 41 S CB 1.028 64.194 63.200 -0.057 0.000 1.019 41 S HN 0.522 nan 8.310 nan 0.000 0.480 42 I N 2.495 122.825 120.570 -0.401 0.000 2.478 42 I HA 0.309 4.479 4.170 0.000 0.000 0.287 42 I C -0.546 175.522 176.117 -0.080 0.000 1.042 42 I CA -0.405 60.723 61.300 -0.287 0.000 1.067 42 I CB 2.303 40.059 38.000 -0.406 0.000 1.233 42 I HN 0.416 nan 8.210 nan 0.000 0.431 43 T N 6.923 121.444 114.554 -0.055 0.000 2.788 43 T HA 0.530 4.880 4.350 0.000 0.000 0.296 43 T C 0.001 174.733 174.700 0.054 0.000 1.009 43 T CA -0.428 61.685 62.100 0.021 0.000 0.949 43 T CB 0.714 69.594 68.868 0.019 0.000 0.946 43 T HN 0.258 nan 8.240 nan 0.000 0.453 44 L N 2.319 123.586 121.223 0.074 0.000 2.439 44 L HA 0.344 4.684 4.340 0.000 0.000 0.261 44 L C 0.725 177.657 176.870 0.102 0.000 1.153 44 L CA -0.490 54.398 54.840 0.079 0.000 0.808 44 L CB 0.267 42.366 42.059 0.066 0.000 1.126 44 L HN 0.677 nan 8.230 nan 0.000 0.460 45 D N 0.103 120.558 120.400 0.091 0.000 2.904 45 D HA -0.295 4.345 4.640 0.000 0.000 0.231 45 D C 0.026 176.393 176.300 0.112 0.000 1.185 45 D CA 0.792 54.839 54.000 0.079 0.000 0.783 45 D CB -0.539 40.290 40.800 0.049 0.000 0.961 45 D HN 0.506 nan 8.370 nan 0.000 0.409 46 Y N 0.745 121.049 120.300 0.007 0.000 2.353 46 Y HA 0.417 4.967 4.550 0.000 0.000 0.294 46 Y C 1.285 177.183 175.900 -0.003 0.000 1.135 46 Y CA 0.905 59.007 58.100 0.003 0.000 1.176 46 Y CB 0.173 38.634 38.460 0.002 0.000 1.124 46 Y HN 0.297 nan 8.280 nan 0.000 0.537 47 A N 1.832 124.686 122.820 0.057 0.000 2.343 47 A HA 0.252 4.572 4.320 0.000 0.000 0.305 47 A C 0.891 178.455 177.584 -0.033 0.000 1.308 47 A CA -0.543 51.476 52.037 -0.029 0.000 0.949 47 A CB 0.189 19.203 19.000 0.023 0.000 1.148 47 A HN 0.317 nan 8.150 nan 0.000 0.545 48 K N 2.177 122.534 120.400 -0.072 0.000 2.155 48 K HA -0.065 4.255 4.320 0.000 0.000 0.203 48 K C 1.101 177.694 176.600 -0.012 0.000 1.052 48 K CA 1.364 57.627 56.287 -0.041 0.000 0.948 48 K CB 0.002 32.467 32.500 -0.059 0.000 0.728 48 K HN 0.683 nan 8.250 nan 0.000 0.448 49 K N 0.640 121.029 120.400 -0.019 0.000 2.487 49 K HA 0.121 4.441 4.320 0.000 0.000 0.192 49 K C 0.447 177.057 176.600 0.017 0.000 1.027 49 K CA -0.118 56.166 56.287 -0.004 0.000 1.054 49 K CB 0.350 32.837 32.500 -0.021 0.000 0.824 49 K HN 0.065 nan 8.250 nan 0.000 0.510 50 A N 1.012 123.844 122.820 0.020 0.000 2.386 50 A HA 0.033 4.353 4.320 0.000 0.000 0.248 50 A C 0.281 177.905 177.584 0.066 0.000 1.082 50 A CA -0.336 51.725 52.037 0.039 0.000 0.789 50 A CB 0.319 19.339 19.000 0.033 0.000 1.025 50 A HN 0.100 nan 8.150 nan 0.000 0.490 51 D N 0.473 120.921 120.400 0.080 0.000 2.117 51 D HA 0.148 4.788 4.640 0.000 0.000 0.197 51 D C 0.907 177.212 176.300 0.008 0.000 0.987 51 D CA 2.231 56.274 54.000 0.073 0.000 0.829 51 D CB 0.007 40.829 40.800 0.037 0.000 0.961 51 D HN 0.779 nan 8.370 nan 0.000 0.460 52 G N -1.207 107.601 108.800 0.013 0.000 2.766 52 G HA2 0.520 4.480 3.960 0.000 0.000 0.297 52 G HA3 0.520 4.480 3.960 0.000 0.000 0.297 52 G C -1.180 173.741 174.900 0.036 0.000 1.431 52 G CA -0.341 44.765 45.100 0.011 0.000 1.042 52 G HN 0.114 nan 8.290 nan 0.000 0.542 53 S N -0.534 115.196 115.700 0.051 0.000 2.618 53 S HA 0.948 5.418 4.470 0.000 0.000 0.277 53 S C -0.611 174.036 174.600 0.078 0.000 1.138 53 S CA -0.378 57.864 58.200 0.069 0.000 0.844 53 S CB 2.183 65.434 63.200 0.085 0.000 1.127 53 S HN 2.326 nan 8.310 nan 0.000 0.474 54 A N 0.840 123.703 122.820 0.072 0.000 2.465 54 A HA 0.680 5.000 4.320 0.000 0.000 0.292 54 A C -1.596 175.990 177.584 0.003 0.000 1.041 54 A CA -0.568 51.496 52.037 0.045 0.000 0.718 54 A CB 1.331 20.349 19.000 0.029 0.000 1.266 54 A HN 1.256 nan 8.150 nan 0.000 0.403 55 L N 3.447 124.634 121.223 -0.059 0.000 2.265 55 L HA 0.713 5.053 4.340 0.000 0.000 0.289 55 L C -1.071 175.704 176.870 -0.158 0.000 1.033 55 L CA -0.254 54.480 54.840 -0.178 0.000 0.814 55 L CB 1.372 43.136 42.059 -0.491 0.000 1.203 55 L HN 0.426 nan 8.230 nan 0.000 0.423 56 V N 5.695 125.535 119.914 -0.123 0.000 2.398 56 V HA 0.441 4.561 4.120 0.000 0.000 0.286 56 V C -0.130 175.901 176.094 -0.105 0.000 1.026 56 V CA -0.706 61.523 62.300 -0.118 0.000 0.868 56 V CB 1.518 33.287 31.823 -0.089 0.000 0.982 56 V HN 0.656 nan 8.190 nan 0.000 0.443 57 K N 4.871 125.208 120.400 -0.105 0.000 2.389 57 K HA 0.510 4.830 4.320 0.000 0.000 0.261 57 K C -1.081 175.491 176.600 -0.047 0.000 1.014 57 K CA -0.645 55.600 56.287 -0.070 0.000 0.920 57 K CB 1.557 34.019 32.500 -0.063 0.000 1.149 57 K HN 0.420 nan 8.250 nan 0.000 0.444 58 L N 3.598 124.806 121.223 -0.024 0.000 2.283 58 L HA 0.399 4.739 4.340 0.000 0.000 0.281 58 L C 0.580 177.462 176.870 0.020 0.000 1.033 58 L CA 0.766 55.617 54.840 0.018 0.000 0.848 58 L CB 0.373 42.462 42.059 0.050 0.000 1.226 58 L HN 0.875 nan 8.230 nan 0.000 0.429 59 G N 3.557 112.372 108.800 0.025 0.000 2.591 59 G HA2 -0.435 3.525 3.960 0.000 0.000 0.298 59 G HA3 -0.435 3.525 3.960 0.000 0.000 0.298 59 G C 0.723 175.628 174.900 0.009 0.000 1.195 59 G CA 0.725 45.836 45.100 0.019 0.000 0.989 59 G HN 1.086 nan 8.290 nan 0.000 0.551 60 T N -1.710 112.850 114.554 0.010 0.000 3.081 60 T HA 0.348 4.698 4.350 0.000 0.000 0.255 60 T C 1.198 175.899 174.700 0.002 0.000 1.113 60 T CA 1.544 63.650 62.100 0.010 0.000 1.082 60 T CB -0.167 68.714 68.868 0.023 0.000 0.939 60 T HN 0.844 nan 8.240 nan 0.000 0.506 61 T N 3.631 118.177 114.554 -0.014 0.000 2.888 61 T HA 0.432 4.782 4.350 0.000 0.000 0.301 61 T C -0.217 174.456 174.700 -0.044 0.000 1.001 61 T CA 0.147 62.220 62.100 -0.046 0.000 1.147 61 T CB 0.290 69.109 68.868 -0.081 0.000 0.931 61 T HN 0.308 nan 8.240 nan 0.000 0.541 62 M N 3.487 123.061 119.600 -0.044 0.000 2.197 62 M HA 0.447 4.927 4.480 0.000 0.000 0.301 62 M C -1.177 175.100 176.300 -0.037 0.000 0.987 62 M CA -0.865 54.408 55.300 -0.046 0.000 0.921 62 M CB 2.188 34.764 32.600 -0.040 0.000 1.569 62 M HN 0.271 nan 8.290 nan 0.000 0.431 63 V N 4.180 124.070 119.914 -0.041 0.000 2.540 63 V HA 0.534 4.654 4.120 0.000 0.000 0.302 63 V C -0.991 175.100 176.094 -0.005 0.000 1.035 63 V CA -0.809 61.485 62.300 -0.010 0.000 0.873 63 V CB 2.319 34.133 31.823 -0.015 0.000 0.992 63 V HN 0.695 nan 8.190 nan 0.000 0.428 64 L N 4.779 126.030 121.223 0.047 0.000 2.325 64 L HA 0.928 5.268 4.340 0.000 0.000 0.281 64 L C -0.010 176.918 176.870 0.098 0.000 1.004 64 L CA -0.114 54.755 54.840 0.048 0.000 0.823 64 L CB 1.172 43.264 42.059 0.055 0.000 1.236 64 L HN 0.777 nan 8.230 nan 0.000 0.415 65 A N 3.371 126.236 122.820 0.076 0.000 2.350 65 A HA 0.946 5.266 4.320 0.000 0.000 0.324 65 A C -0.277 177.354 177.584 0.078 0.000 1.118 65 A CA -0.002 52.091 52.037 0.093 0.000 0.783 65 A CB 1.425 20.473 19.000 0.080 0.000 1.236 65 A HN 0.951 nan 8.150 nan 0.000 0.457 66 G N 0.390 109.238 108.800 0.081 0.000 2.682 66 G HA2 0.614 4.574 3.960 0.000 0.000 0.300 66 G HA3 0.614 4.574 3.960 0.000 0.000 0.300 66 G C -0.473 174.476 174.900 0.081 0.000 1.391 66 G CA 0.076 45.215 45.100 0.064 0.000 0.990 66 G HN 1.180 nan 8.290 nan 0.000 0.501 67 T N -1.313 113.284 114.554 0.070 0.000 2.902 67 T HA 0.772 5.122 4.350 0.000 0.000 0.283 67 T C -0.502 174.259 174.700 0.101 0.000 1.009 67 T CA -0.829 61.324 62.100 0.087 0.000 1.051 67 T CB 2.292 71.183 68.868 0.038 0.000 0.999 67 T HN 0.414 nan 8.240 nan 0.000 0.474 68 K N 1.726 122.227 120.400 0.169 0.000 2.601 68 K HA 0.603 4.923 4.320 0.000 0.000 0.249 68 K C -1.709 175.068 176.600 0.295 0.000 0.966 68 K CA -0.635 55.766 56.287 0.189 0.000 0.827 68 K CB 1.158 33.745 32.500 0.146 0.000 1.178 68 K HN 0.484 nan 8.250 nan 0.000 0.437 69 L N 2.655 124.015 121.223 0.229 0.000 2.325 69 L HA 0.546 4.886 4.340 0.000 0.000 0.279 69 L C -0.227 176.912 176.870 0.448 0.000 1.054 69 L CA 0.114 55.108 54.840 0.258 0.000 0.804 69 L CB 1.419 43.449 42.059 -0.049 0.000 1.200 69 L HN 0.658 nan 8.230 nan 0.000 0.436 70 E N 2.431 122.973 120.200 0.570 0.000 2.408 70 E HA 0.523 4.873 4.350 0.000 0.000 0.275 70 E C -1.341 175.507 176.600 0.413 0.000 0.935 70 E CA -0.750 55.952 56.400 0.502 0.000 0.775 70 E CB 2.721 32.717 29.700 0.492 0.000 1.277 70 E HN 0.338 nan 8.360 nan 0.000 0.455 71 I N 1.633 122.301 120.570 0.164 0.000 2.339 71 I HA 0.398 4.568 4.170 0.000 0.000 0.290 71 I C -0.044 176.076 176.117 0.006 0.000 0.994 71 I CA 0.139 61.397 61.300 -0.070 0.000 1.191 71 I CB 1.263 39.096 38.000 -0.278 0.000 1.343 71 I HN 0.662 nan 8.210 nan 0.000 0.458 72 D N 4.047 124.452 120.400 0.008 0.000 2.592 72 D HA 0.789 5.429 4.640 0.000 0.000 0.263 72 D C -0.171 176.135 176.300 0.010 0.000 1.132 72 D CA -0.555 53.468 54.000 0.038 0.000 0.996 72 D CB 1.212 42.071 40.800 0.099 0.000 1.442 72 D HN 0.570 nan 8.370 nan 0.000 0.486 73 K N 1.341 121.753 120.400 0.021 0.000 2.322 73 K HA 0.639 4.959 4.320 0.000 0.000 0.283 73 K C -2.180 174.459 176.600 0.065 0.000 1.042 73 K CA -0.974 55.325 56.287 0.020 0.000 0.958 73 K CB -0.001 32.505 32.500 0.009 0.000 0.984 73 K HN 0.592 nan 8.250 nan 0.000 0.473 74 P HA 0.083 nan 4.420 nan 0.000 0.272 74 P C -0.579 176.857 177.300 0.226 0.000 1.230 74 P CA -0.311 62.880 63.100 0.151 0.000 0.788 74 P CB 0.151 31.893 31.700 0.070 0.000 0.949 75 Y N -0.884 119.405 120.300 -0.019 0.000 2.805 75 Y HA -0.024 4.526 4.550 0.000 0.000 0.337 75 Y C 2.459 178.352 175.900 -0.011 0.000 1.252 75 Y CA 0.062 58.154 58.100 -0.014 0.000 1.515 75 Y CB -0.041 38.409 38.460 -0.017 0.000 1.305 75 Y HN 0.510 nan 8.280 nan 0.000 0.600 76 E N 2.107 122.370 120.200 0.104 0.000 2.153 76 E HA -0.207 4.143 4.350 0.000 0.000 0.194 76 E C 1.607 178.252 176.600 0.075 0.000 0.988 76 E CA 1.713 58.151 56.400 0.062 0.000 0.811 76 E CB -1.249 28.464 29.700 0.023 0.000 0.746 76 E HN 0.898 nan 8.360 nan 0.000 0.466 77 D N 0.425 120.892 120.400 0.113 0.000 2.097 77 D HA -0.042 4.598 4.640 0.000 0.000 0.197 77 D C 1.877 178.217 176.300 0.068 0.000 0.984 77 D CA 1.742 55.797 54.000 0.092 0.000 0.826 77 D CB -0.527 40.341 40.800 0.114 0.000 0.973 77 D HN 0.669 nan 8.370 nan 0.000 0.460 78 T N -1.832 112.772 114.554 0.084 0.000 3.254 78 T HA 0.518 4.868 4.350 0.000 0.000 0.385 78 T C -2.410 172.298 174.700 0.014 0.000 1.528 78 T CA -1.246 60.855 62.100 0.003 0.000 1.212 78 T CB 1.548 70.352 68.868 -0.108 0.000 1.145 78 T HN 0.014 nan 8.240 nan 0.000 0.631 79 P HA 0.117 nan 4.420 nan 0.000 0.227 79 P C 0.793 178.094 177.300 0.002 0.000 1.161 79 P CA 0.404 63.516 63.100 0.021 0.000 0.788 79 P CB 0.168 31.879 31.700 0.017 0.000 0.822 80 N N -0.383 118.310 118.700 -0.011 0.000 2.320 80 N HA 0.131 4.871 4.740 0.000 0.000 0.237 80 N C -0.174 175.319 175.510 -0.029 0.000 1.129 80 N CA 0.155 53.195 53.050 -0.017 0.000 0.854 80 N CB 0.153 38.631 38.487 -0.015 0.000 1.083 80 N HN 0.233 nan 8.380 nan 0.000 0.504 81 Q N -1.005 118.769 119.800 -0.043 0.000 2.372 81 Q HA 0.546 4.886 4.340 0.000 0.000 0.273 81 Q C 0.028 175.986 176.000 -0.069 0.000 1.078 81 Q CA -0.943 54.819 55.803 -0.069 0.000 0.806 81 Q CB 2.343 31.011 28.738 -0.117 0.000 1.332 81 Q HN 0.215 nan 8.270 nan 0.000 0.435 82 G N 1.413 110.183 108.800 -0.051 0.000 2.588 82 G HA2 0.273 4.233 3.960 0.000 0.000 0.281 82 G HA3 0.273 4.233 3.960 0.000 0.000 0.281 82 G C -0.354 174.477 174.900 -0.116 0.000 1.236 82 G CA -0.337 44.743 45.100 -0.032 0.000 0.969 82 G HN 0.518 nan 8.290 nan 0.000 0.504 83 N N -0.892 117.744 118.700 -0.107 0.000 2.314 83 N HA 0.451 5.191 4.740 0.000 0.000 0.304 83 N C -1.415 173.980 175.510 -0.191 0.000 1.073 83 N CA -0.491 52.442 53.050 -0.195 0.000 0.822 83 N CB 2.493 40.876 38.487 -0.173 0.000 1.280 83 N HN 0.329 nan 8.380 nan 0.000 0.489 84 L N 2.146 123.250 121.223 -0.198 0.000 2.349 84 L HA 0.612 4.952 4.340 0.000 0.000 0.278 84 L C -1.306 175.454 176.870 -0.183 0.000 0.996 84 L CA -0.355 54.381 54.840 -0.174 0.000 0.825 84 L CB 0.854 42.845 42.059 -0.113 0.000 1.243 84 L HN 0.484 nan 8.230 nan 0.000 0.412 85 I N 6.164 126.596 120.570 -0.229 0.000 2.420 85 I HA 0.365 4.535 4.170 0.000 0.000 0.282 85 I C -0.617 175.510 176.117 0.016 0.000 1.019 85 I CA -0.734 60.473 61.300 -0.155 0.000 1.130 85 I CB 1.729 39.502 38.000 -0.379 0.000 1.262 85 I HN 0.276 nan 8.210 nan 0.000 0.454 86 V N 5.500 125.438 119.914 0.039 0.000 2.567 86 V HA 0.371 4.492 4.120 0.000 0.000 0.289 86 V C -0.180 175.979 176.094 0.109 0.000 1.049 86 V CA -0.460 61.886 62.300 0.077 0.000 0.969 86 V CB 1.683 33.532 31.823 0.045 0.000 0.995 86 V HN 0.772 nan 8.190 nan 0.000 0.471 87 N N 2.579 121.356 118.700 0.129 0.000 2.503 87 N HA 0.520 5.260 4.740 0.000 0.000 0.287 87 N C -1.504 174.058 175.510 0.086 0.000 1.096 87 N CA -0.336 52.787 53.050 0.122 0.000 0.936 87 N CB 1.904 40.499 38.487 0.180 0.000 1.570 87 N HN 0.373 nan 8.380 nan 0.000 0.504 88 V N 1.129 121.061 119.914 0.029 0.000 2.483 88 V HA 0.883 5.003 4.120 0.000 0.000 0.295 88 V C 0.067 176.090 176.094 -0.118 0.000 1.035 88 V CA -0.507 61.778 62.300 -0.025 0.000 0.896 88 V CB 1.166 32.984 31.823 -0.009 0.000 0.986 88 V HN 0.766 nan 8.190 nan 0.000 0.447 89 E N 4.572 124.604 120.200 -0.281 0.000 2.260 89 E HA 0.709 5.059 4.350 0.000 0.000 0.266 89 E C -1.165 175.251 176.600 -0.308 0.000 0.887 89 E CA -0.619 55.545 56.400 -0.395 0.000 0.777 89 E CB 1.558 30.792 29.700 -0.777 0.000 1.205 89 E HN 0.704 nan 8.360 nan 0.000 0.414 90 L N 2.322 123.466 121.223 -0.132 0.000 2.334 90 L HA 0.523 4.863 4.340 0.000 0.000 0.277 90 L C 1.017 177.872 176.870 -0.024 0.000 1.075 90 L CA -0.414 54.412 54.840 -0.023 0.000 0.804 90 L CB 1.151 43.250 42.059 0.066 0.000 1.174 90 L HN 0.717 nan 8.230 nan 0.000 0.438 91 L N 0.542 121.781 121.223 0.026 0.000 2.653 91 L HA 0.246 4.586 4.340 0.000 0.000 0.230 91 L C -0.993 175.905 176.870 0.046 0.000 1.055 91 L CA -0.374 54.487 54.840 0.035 0.000 0.880 91 L CB -0.859 41.241 42.059 0.068 0.000 1.195 91 L HN 0.569 nan 8.230 nan 0.000 0.492 105 E N -1.660 118.544 120.200 0.007 0.000 1.368 105 E HA -0.016 4.334 4.350 0.000 0.000 0.220 105 E C 0.328 176.936 176.600 0.013 0.000 1.057 105 E CA 0.130 56.535 56.400 0.008 0.000 1.187 105 E CB -0.694 29.009 29.700 0.005 0.000 4.589 105 E HN 0.209 nan 8.360 nan 0.000 0.729 106 N N 1.198 119.909 118.700 0.019 0.000 2.333 106 N HA 0.030 4.770 4.740 0.000 0.000 0.178 106 N C 1.684 177.214 175.510 0.032 0.000 1.018 106 N CA 1.145 54.214 53.050 0.033 0.000 0.882 106 N CB 0.093 38.613 38.487 0.055 0.000 0.984 106 N HN 0.232 nan 8.380 nan 0.000 0.434 107 A N 2.041 124.875 122.820 0.023 0.000 1.858 107 A HA -0.077 4.243 4.320 0.000 0.000 0.216 107 A C 2.304 179.894 177.584 0.010 0.000 1.190 107 A CA 0.917 52.960 52.037 0.010 0.000 0.617 107 A CB -0.771 18.224 19.000 -0.009 0.000 0.827 107 A HN 0.135 nan 8.150 nan 0.000 0.443 108 I N -0.497 120.080 120.570 0.012 0.000 2.118 108 I HA -0.305 3.865 4.170 0.000 0.000 0.241 108 I C 2.677 178.802 176.117 0.015 0.000 1.070 108 I CA 1.970 63.280 61.300 0.016 0.000 1.327 108 I CB -0.391 37.619 38.000 0.016 0.000 1.034 108 I HN 0.526 nan 8.210 nan 0.000 0.405 109 E N 1.204 121.411 120.200 0.013 0.000 2.085 109 E HA -0.234 4.116 4.350 0.000 0.000 0.194 109 E C 2.374 178.979 176.600 0.008 0.000 0.994 109 E CA 1.297 57.702 56.400 0.009 0.000 0.801 109 E CB -0.047 29.658 29.700 0.008 0.000 0.743 109 E HN 0.470 nan 8.360 nan 0.000 0.453 110 L N 0.326 121.556 121.223 0.012 0.000 2.046 110 L HA -0.176 4.164 4.340 0.000 0.000 0.208 110 L C 2.658 179.535 176.870 0.011 0.000 1.077 110 L CA 1.199 56.045 54.840 0.010 0.000 0.747 110 L CB -0.376 41.688 42.059 0.010 0.000 0.896 110 L HN 0.166 nan 8.230 nan 0.000 0.432 111 A N 0.053 122.883 122.820 0.016 0.000 1.877 111 A HA -0.223 4.097 4.320 0.000 0.000 0.216 111 A C 2.347 179.943 177.584 0.019 0.000 1.186 111 A CA 1.637 53.688 52.037 0.023 0.000 0.620 111 A CB -0.480 18.539 19.000 0.032 0.000 0.822 111 A HN 0.340 nan 8.150 nan 0.000 0.443 112 R N -0.780 119.729 120.500 0.014 0.000 2.081 112 R HA -0.063 4.277 4.340 0.000 0.000 0.235 112 R C 2.041 178.342 176.300 0.001 0.000 1.131 112 R CA 1.369 57.474 56.100 0.008 0.000 0.960 112 R CB -0.651 29.652 30.300 0.006 0.000 0.856 112 R HN 0.377 nan 8.270 nan 0.000 0.436 113 V N 0.722 120.635 119.914 -0.002 0.000 2.343 113 V HA -0.224 3.896 4.120 0.000 0.000 0.247 113 V C 2.362 178.454 176.094 -0.003 0.000 1.051 113 V CA 1.632 63.926 62.300 -0.010 0.000 1.036 113 V CB -0.286 31.527 31.823 -0.015 0.000 0.654 113 V HN 0.126 nan 8.190 nan 0.000 0.451 114 V N 0.251 120.169 119.914 0.007 0.000 2.261 114 V HA -0.282 3.838 4.120 0.000 0.000 0.246 114 V C 2.435 178.538 176.094 0.014 0.000 1.047 114 V CA 2.338 64.647 62.300 0.015 0.000 1.015 114 V CB -0.719 31.117 31.823 0.023 0.000 0.642 114 V HN 0.691 nan 8.190 nan 0.000 0.446 115 D N 0.193 120.600 120.400 0.011 0.000 2.127 115 D HA -0.281 4.359 4.640 0.000 0.000 0.190 115 D C 2.345 178.645 176.300 -0.001 0.000 1.000 115 D CA 2.075 56.077 54.000 0.003 0.000 0.839 115 D CB -0.132 40.669 40.800 0.002 0.000 0.955 115 D HN 0.297 nan 8.370 nan 0.000 0.446 116 R N -0.158 120.340 120.500 -0.003 0.000 2.119 116 R HA -0.157 4.183 4.340 0.000 0.000 0.246 116 R C 2.627 178.926 176.300 -0.000 0.000 1.146 116 R CA 1.949 58.046 56.100 -0.006 0.000 0.962 116 R CB -0.274 30.019 30.300 -0.011 0.000 0.863 116 R HN 0.303 nan 8.270 nan 0.000 0.442 117 S N -0.205 115.498 115.700 0.005 0.000 2.470 117 S HA 0.006 4.477 4.470 0.000 0.000 0.225 117 S C 1.928 176.551 174.600 0.039 0.000 1.006 117 S CA 0.422 58.631 58.200 0.015 0.000 0.934 117 S CB -0.057 63.149 63.200 0.010 0.000 0.778 117 S HN 0.246 nan 8.310 nan 0.000 0.517 118 L N 0.402 121.644 121.223 0.032 0.000 2.240 118 L HA 0.195 4.535 4.340 0.000 0.000 0.211 118 L C 3.057 179.938 176.870 0.018 0.000 1.106 118 L CA 0.930 55.791 54.840 0.035 0.000 0.793 118 L CB -0.263 41.808 42.059 0.019 0.000 0.927 118 L HN 0.330 nan 8.230 nan 0.000 0.446 119 R N -0.049 120.453 120.500 0.004 0.000 2.075 119 R HA -0.083 4.257 4.340 0.000 0.000 0.220 119 R C 1.682 177.983 176.300 0.002 0.000 1.118 119 R CA 1.110 57.202 56.100 -0.012 0.000 0.986 119 R CB 0.133 30.417 30.300 -0.026 0.000 0.884 119 R HN 0.209 nan 8.270 nan 0.000 0.439 120 D N 0.206 120.613 120.400 0.011 0.000 2.219 120 D HA -0.106 4.534 4.640 0.000 0.000 0.205 120 D C 1.796 178.125 176.300 0.048 0.000 0.970 120 D CA 1.496 55.507 54.000 0.019 0.000 0.851 120 D CB -0.030 40.776 40.800 0.010 0.000 0.943 120 D HN 0.293 nan 8.370 nan 0.000 0.488 121 S N 0.334 116.081 115.700 0.079 0.000 2.481 121 S HA -0.085 4.385 4.470 0.000 0.000 0.231 121 S C 0.909 175.630 174.600 0.203 0.000 0.996 121 S CA 0.076 58.374 58.200 0.163 0.000 0.942 121 S CB -0.224 63.108 63.200 0.220 0.000 0.768 121 S HN 0.106 nan 8.310 nan 0.000 0.520 122 K N 0.612 121.061 120.400 0.082 0.000 3.156 122 K HA -0.224 4.096 4.320 0.000 0.000 0.266 122 K C 1.068 177.600 176.600 -0.113 0.000 0.966 122 K CA 0.471 56.754 56.287 -0.006 0.000 0.719 122 K CB -1.990 30.502 32.500 -0.013 0.000 1.333 122 K HN 0.616 nan 8.250 nan 0.000 0.468 123 A N 0.237 123.030 122.820 -0.046 0.000 1.930 123 A HA -0.070 4.250 4.320 0.000 0.000 0.217 123 A C 0.968 178.422 177.584 -0.216 0.000 1.175 123 A CA 0.878 52.812 52.037 -0.172 0.000 0.627 123 A CB 0.105 19.169 19.000 0.107 0.000 0.815 123 A HN 0.346 nan 8.150 nan 0.000 0.443 124 L N 0.475 121.616 121.223 -0.136 0.000 2.282 124 L HA 0.438 4.779 4.340 0.000 0.000 0.288 124 L C -0.973 175.818 176.870 -0.131 0.000 1.033 124 L CA -0.666 54.084 54.840 -0.150 0.000 0.807 124 L CB 1.336 43.324 42.059 -0.120 0.000 1.209 124 L HN 0.128 nan 8.230 nan 0.000 0.423 125 D N 4.687 125.004 120.400 -0.139 0.000 2.411 125 D HA 0.141 4.781 4.640 0.000 0.000 0.225 125 D C 1.027 177.278 176.300 -0.082 0.000 1.156 125 D CA 0.013 53.950 54.000 -0.105 0.000 0.874 125 D CB 0.775 41.512 40.800 -0.104 0.000 1.034 125 D HN 0.655 nan 8.370 nan 0.000 0.502 126 L N 2.598 123.777 121.223 -0.075 0.000 2.201 126 L HA -0.111 4.230 4.340 0.000 0.000 0.212 126 L C 2.415 179.257 176.870 -0.046 0.000 1.105 126 L CA 1.232 56.032 54.840 -0.067 0.000 0.775 126 L CB -0.424 41.582 42.059 -0.089 0.000 0.913 126 L HN 0.457 nan 8.230 nan 0.000 0.440 127 T N -3.796 110.731 114.554 -0.044 0.000 3.085 127 T HA -0.080 4.270 4.350 0.000 0.000 0.263 127 T C 1.558 176.249 174.700 -0.015 0.000 1.127 127 T CA 0.496 62.577 62.100 -0.030 0.000 1.103 127 T CB -0.064 68.786 68.868 -0.031 0.000 0.921 127 T HN 0.186 nan 8.240 nan 0.000 0.510 128 K N 0.514 120.904 120.400 -0.016 0.000 2.387 128 K HA 0.321 4.641 4.320 0.000 0.000 0.198 128 K C 0.690 177.316 176.600 0.042 0.000 1.022 128 K CA 0.000 56.287 56.287 -0.001 0.000 1.128 128 K CB 0.197 32.681 32.500 -0.027 0.000 0.853 128 K HN 0.434 nan 8.250 nan 0.000 0.523 129 L N 1.455 122.716 121.223 0.064 0.000 2.848 129 L HA 0.164 4.504 4.340 0.000 0.000 0.240 129 L C -0.185 176.787 176.870 0.169 0.000 1.232 129 L CA -0.271 54.680 54.840 0.185 0.000 1.031 129 L CB 0.662 42.812 42.059 0.152 0.000 1.338 129 L HN -0.226 nan 8.230 nan 0.000 0.509 130 V N 0.339 120.301 119.914 0.080 0.000 2.439 130 V HA 0.241 4.362 4.120 0.000 0.000 0.282 130 V C 1.024 177.115 176.094 -0.004 0.000 1.039 130 V CA -0.141 62.169 62.300 0.015 0.000 0.913 130 V CB 2.172 33.995 31.823 0.000 0.000 0.983 130 V HN 0.202 nan 8.190 nan 0.000 0.460 131 I N 2.151 122.671 120.570 -0.083 0.000 2.834 131 I HA 0.230 4.400 4.170 0.000 0.000 0.239 131 I C 0.993 177.071 176.117 -0.065 0.000 1.073 131 I CA 0.482 61.721 61.300 -0.102 0.000 1.459 131 I CB 0.337 38.195 38.000 -0.236 0.000 1.288 131 I HN 0.630 nan 8.210 nan 0.000 0.455 132 E N 2.492 122.647 120.200 -0.074 0.000 2.182 132 E HA 0.310 4.660 4.350 0.000 0.000 0.258 132 E C -2.473 174.105 176.600 -0.038 0.000 0.879 132 E CA -2.384 53.988 56.400 -0.046 0.000 0.754 132 E CB 1.559 31.231 29.700 -0.046 0.000 1.162 132 E HN -0.088 nan 8.360 nan 0.000 0.419 133 P HA 0.001 nan 4.420 nan 0.000 0.262 133 P C 0.644 177.936 177.300 -0.014 0.000 1.182 133 P CA 1.380 64.469 63.100 -0.017 0.000 0.761 133 P CB 0.691 32.383 31.700 -0.012 0.000 0.795 134 G N 1.527 110.322 108.800 -0.009 0.000 2.328 134 G HA2 -0.417 3.543 3.960 0.000 0.000 0.256 134 G HA3 -0.417 3.543 3.960 0.000 0.000 0.256 134 G C 1.229 176.125 174.900 -0.007 0.000 1.014 134 G CA 1.030 46.128 45.100 -0.002 0.000 0.620 134 G HN 0.799 nan 8.290 nan 0.000 0.530 135 K N -0.478 119.911 120.400 -0.019 0.000 2.161 135 K HA 0.717 5.037 4.320 0.000 0.000 0.205 135 K C 1.381 177.958 176.600 -0.038 0.000 1.035 135 K CA 2.150 58.422 56.287 -0.026 0.000 0.970 135 K CB -0.188 32.294 32.500 -0.031 0.000 0.866 135 K HN 2.100 nan 8.250 nan 0.000 0.461 136 S N -0.530 115.135 115.700 -0.060 0.000 2.572 136 S HA 0.601 5.071 4.470 0.000 0.000 0.274 136 S C -0.562 173.960 174.600 -0.131 0.000 1.150 136 S CA -0.123 58.020 58.200 -0.095 0.000 0.944 136 S CB 0.921 64.042 63.200 -0.131 0.000 1.071 136 S HN 1.112 nan 8.310 nan 0.000 0.479 137 V N -0.883 118.957 119.914 -0.123 0.000 3.102 137 V HA 0.791 4.911 4.120 0.000 0.000 0.312 137 V C -1.040 174.978 176.094 -0.127 0.000 1.135 137 V CA -1.528 60.702 62.300 -0.116 0.000 1.022 137 V CB 0.813 32.624 31.823 -0.019 0.000 1.056 137 V HN 0.994 nan 8.190 nan 0.000 0.436 138 W N 0.417 121.714 121.300 -0.004 0.000 2.238 138 W HA 0.588 5.248 4.660 0.000 0.000 0.321 138 W C 0.309 176.804 176.519 -0.039 0.000 1.293 138 W CA 0.049 57.392 57.345 -0.004 0.000 1.204 138 W CB 1.290 30.741 29.460 -0.015 0.000 1.167 138 W HN 0.616 nan 8.180 nan 0.000 0.553 139 T N 3.109 117.821 114.554 0.262 0.000 2.770 139 T HA 0.316 4.666 4.350 0.000 0.000 0.283 139 T C -0.544 174.135 174.700 -0.035 0.000 0.988 139 T CA -0.649 61.451 62.100 0.000 0.000 0.957 139 T CB 0.885 69.691 68.868 -0.103 0.000 0.930 139 T HN 0.044 nan 8.240 nan 0.000 0.443 140 V N 4.457 124.290 119.914 -0.135 0.000 2.348 140 V HA 0.254 4.374 4.120 0.000 0.000 0.270 140 V C -0.639 175.363 176.094 -0.154 0.000 1.037 140 V CA -0.886 61.362 62.300 -0.086 0.000 0.872 140 V CB 0.149 31.925 31.823 -0.079 0.000 1.002 140 V HN 0.843 nan 8.190 nan 0.000 0.464 141 W N 5.913 127.247 121.300 0.057 0.000 2.387 141 W HA 0.524 5.184 4.660 0.000 0.000 0.310 141 W C -0.202 176.344 176.519 0.046 0.000 1.181 141 W CA -0.516 56.865 57.345 0.059 0.000 1.333 141 W CB 0.874 30.375 29.460 0.068 0.000 1.286 141 W HN 0.357 nan 8.180 nan 0.000 0.455 142 L N 5.643 127.000 121.223 0.224 0.000 2.272 142 L HA 0.441 4.781 4.340 0.000 0.000 0.289 142 L C -0.620 176.371 176.870 0.200 0.000 1.032 142 L CA -0.160 54.779 54.840 0.165 0.000 0.810 142 L CB 0.466 42.580 42.059 0.093 0.000 1.205 142 L HN 0.305 nan 8.230 nan 0.000 0.422 143 D N 5.105 125.623 120.400 0.198 0.000 2.492 143 D HA 0.358 4.998 4.640 0.000 0.000 0.248 143 D C -1.048 175.413 176.300 0.269 0.000 1.101 143 D CA -0.213 53.935 54.000 0.246 0.000 0.840 143 D CB 2.578 43.539 40.800 0.268 0.000 1.209 143 D HN 0.237 nan 8.370 nan 0.000 0.524 144 V N 3.083 123.158 119.914 0.268 0.000 2.384 144 V HA 0.253 4.373 4.120 0.000 0.000 0.287 144 V C -1.009 175.244 176.094 0.265 0.000 1.020 144 V CA -0.648 61.785 62.300 0.222 0.000 0.850 144 V CB 1.022 32.909 31.823 0.106 0.000 0.987 144 V HN 0.413 nan 8.190 nan 0.000 0.436 145 Y N 3.312 123.631 120.300 0.030 0.000 2.345 145 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 145 Y C 0.142 176.051 175.900 0.015 0.000 0.959 145 Y CA -0.882 57.236 58.100 0.029 0.000 1.204 145 Y CB 2.000 40.483 38.460 0.037 0.000 1.135 145 Y HN 0.399 nan 8.280 nan 0.000 0.477 146 V N 6.510 126.448 119.914 0.040 0.000 2.405 146 V HA 0.067 4.187 4.120 0.000 0.000 0.264 146 V C 0.846 176.977 176.094 0.061 0.000 1.048 146 V CA 0.203 62.516 62.300 0.021 0.000 0.966 146 V CB 0.388 32.196 31.823 -0.026 0.000 1.015 146 V HN 0.817 nan 8.190 nan 0.000 0.477 147 L N 2.187 123.448 121.223 0.064 0.000 2.357 147 L HA 0.403 4.743 4.340 0.000 0.000 0.211 147 L C 0.370 177.280 176.870 0.067 0.000 1.075 147 L CA 0.564 55.450 54.840 0.078 0.000 0.830 147 L CB 0.258 42.358 42.059 0.068 0.000 0.996 147 L HN 0.522 nan 8.230 nan 0.000 0.467 148 D N -0.870 119.558 120.400 0.048 0.000 2.575 148 D HA 0.170 4.810 4.640 0.000 0.000 0.250 148 D C -1.475 174.863 176.300 0.062 0.000 1.279 148 D CA -0.470 53.565 54.000 0.060 0.000 0.925 148 D CB 1.218 42.036 40.800 0.030 0.000 1.261 148 D HN -0.068 nan 8.370 nan 0.000 0.567 149 Y N 2.253 122.559 120.300 0.009 0.000 2.691 149 Y HA 0.420 4.970 4.550 0.000 0.000 0.338 149 Y C 1.302 177.207 175.900 0.008 0.000 1.148 149 Y CA -0.185 57.919 58.100 0.007 0.000 1.430 149 Y CB 0.771 39.234 38.460 0.004 0.000 1.303 149 Y HN 0.551 nan 8.280 nan 0.000 0.499 150 G N 2.523 111.362 108.800 0.064 0.000 3.337 150 G HA2 0.423 4.383 3.960 0.000 0.000 0.246 150 G HA3 0.423 4.383 3.960 0.000 0.000 0.246 150 G C 0.361 175.298 174.900 0.062 0.000 1.131 150 G CA 0.152 45.299 45.100 0.078 0.000 0.773 150 G HN 1.022 nan 8.290 nan 0.000 0.544 151 G N 0.314 109.142 108.800 0.046 0.000 2.719 151 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 151 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 151 G C -0.002 174.865 174.900 -0.055 0.000 1.201 151 G CA 0.020 45.152 45.100 0.054 0.000 0.768 151 G HN 1.242 nan 8.290 nan 0.000 0.629 152 N N -0.816 117.863 118.700 -0.035 0.000 2.727 152 N HA -0.180 4.560 4.740 0.000 0.000 0.251 152 N C 1.421 176.875 175.510 -0.092 0.000 1.040 152 N CA 1.692 54.715 53.050 -0.045 0.000 0.712 152 N CB -0.984 37.482 38.487 -0.035 0.000 0.912 152 N HN 1.402 nan 8.380 nan 0.000 0.545 153 V N 0.028 119.822 119.914 -0.200 0.000 2.407 153 V HA -0.222 3.898 4.120 0.000 0.000 0.248 153 V C 2.338 178.365 176.094 -0.111 0.000 1.055 153 V CA 1.788 63.933 62.300 -0.259 0.000 1.049 153 V CB -0.459 31.066 31.823 -0.497 0.000 0.662 153 V HN 0.572 nan 8.190 nan 0.000 0.455 154 L N 0.592 121.780 121.223 -0.058 0.000 2.013 154 L HA -0.231 4.110 4.340 0.000 0.000 0.212 154 L C 2.067 178.946 176.870 0.015 0.000 1.073 154 L CA 2.306 57.138 54.840 -0.013 0.000 0.753 154 L CB -0.923 41.137 42.059 0.001 0.000 0.890 154 L HN 0.325 nan 8.230 nan 0.000 0.432 155 D N -0.274 120.153 120.400 0.045 0.000 2.144 155 D HA -0.127 4.513 4.640 0.000 0.000 0.199 155 D C 2.203 178.542 176.300 0.066 0.000 0.984 155 D CA 1.497 55.558 54.000 0.101 0.000 0.834 155 D CB -0.300 40.633 40.800 0.221 0.000 0.955 155 D HN 0.518 nan 8.370 nan 0.000 0.465 156 A N 0.104 122.943 122.820 0.033 0.000 1.930 156 A HA -0.160 4.160 4.320 0.000 0.000 0.217 156 A C 2.467 180.047 177.584 -0.008 0.000 1.175 156 A CA 1.077 53.115 52.037 0.001 0.000 0.627 156 A CB -0.877 18.105 19.000 -0.030 0.000 0.815 156 A HN 0.335 nan 8.150 nan 0.000 0.443 157 C N -1.257 118.037 119.300 -0.009 0.000 2.432 157 C HA -0.080 4.380 4.460 0.000 0.000 0.277 157 C C 3.049 178.051 174.990 0.019 0.000 1.249 157 C CA 1.586 60.606 59.018 0.003 0.000 1.725 157 C CB -1.425 26.314 27.740 -0.002 0.000 2.028 157 C HN 0.638 nan 8.230 nan 0.000 0.477 158 T N 1.598 116.166 114.554 0.024 0.000 2.699 158 T HA -0.166 4.184 4.350 0.000 0.000 0.268 158 T C 1.669 176.388 174.700 0.032 0.000 1.036 158 T CA 1.439 63.560 62.100 0.035 0.000 1.147 158 T CB -0.343 68.550 68.868 0.043 0.000 0.862 158 T HN 0.457 nan 8.240 nan 0.000 0.446 159 L N 0.637 121.868 121.223 0.015 0.000 1.994 159 L HA -0.096 4.244 4.340 0.000 0.000 0.208 159 L C 3.086 179.957 176.870 0.002 0.000 1.071 159 L CA 1.376 56.213 54.840 -0.005 0.000 0.745 159 L CB -0.761 41.276 42.059 -0.037 0.000 0.892 159 L HN 0.229 nan 8.230 nan 0.000 0.431 160 A N -0.528 122.292 122.820 -0.000 0.000 1.917 160 A HA -0.240 4.080 4.320 0.000 0.000 0.219 160 A C 2.493 180.099 177.584 0.037 0.000 1.182 160 A CA 2.330 54.372 52.037 0.010 0.000 0.633 160 A CB -0.746 18.260 19.000 0.011 0.000 0.819 160 A HN 0.416 nan 8.150 nan 0.000 0.448 161 S N -0.546 115.181 115.700 0.045 0.000 2.354 161 S HA -0.154 4.316 4.470 0.000 0.000 0.219 161 S C 1.934 176.577 174.600 0.072 0.000 1.035 161 S CA 1.499 59.733 58.200 0.057 0.000 1.037 161 S CB -0.735 62.496 63.200 0.052 0.000 0.956 161 S HN 0.342 nan 8.310 nan 0.000 0.428 162 V N 2.201 122.168 119.914 0.087 0.000 2.282 162 V HA -0.285 3.835 4.120 0.000 0.000 0.249 162 V C 2.643 178.857 176.094 0.200 0.000 1.057 162 V CA 1.924 64.314 62.300 0.151 0.000 1.032 162 V CB -1.256 30.652 31.823 0.142 0.000 0.645 162 V HN 0.566 nan 8.190 nan 0.000 0.447 163 A N -0.334 122.555 122.820 0.115 0.000 1.902 163 A HA -0.112 4.209 4.320 0.000 0.000 0.217 163 A C 2.400 180.052 177.584 0.112 0.000 1.181 163 A CA 2.099 54.197 52.037 0.103 0.000 0.623 163 A CB -0.744 18.275 19.000 0.033 0.000 0.818 163 A HN 0.607 nan 8.150 nan 0.000 0.443 164 A N -0.434 122.435 122.820 0.081 0.000 1.930 164 A HA 0.022 4.342 4.320 0.000 0.000 0.217 164 A C 2.141 179.752 177.584 0.045 0.000 1.175 164 A CA 1.384 53.458 52.037 0.063 0.000 0.627 164 A CB -0.507 18.527 19.000 0.058 0.000 0.815 164 A HN 0.471 nan 8.150 nan 0.000 0.443 165 L N -2.502 118.747 121.223 0.043 0.000 2.093 165 L HA -0.147 4.193 4.340 0.000 0.000 0.208 165 L C 2.390 179.208 176.870 -0.087 0.000 1.085 165 L CA 1.173 55.989 54.840 -0.040 0.000 0.755 165 L CB -0.501 41.518 42.059 -0.067 0.000 0.904 165 L HN 0.450 nan 8.230 nan 0.000 0.435 166 Y N -0.556 119.728 120.300 -0.027 0.000 2.509 166 Y HA -0.147 4.403 4.550 0.000 0.000 0.293 166 Y C 2.405 178.285 175.900 -0.033 0.000 1.133 166 Y CA 1.139 59.221 58.100 -0.029 0.000 1.283 166 Y CB -0.144 38.310 38.460 -0.011 0.000 1.001 166 Y HN 0.265 nan 8.280 nan 0.000 0.555 167 N N -0.548 118.208 118.700 0.094 0.000 2.353 167 N HA -0.038 4.702 4.740 0.000 0.000 0.185 167 N C -0.226 175.272 175.510 -0.020 0.000 1.098 167 N CA 0.171 53.248 53.050 0.044 0.000 0.872 167 N CB 0.265 38.784 38.487 0.054 0.000 0.970 167 N HN 0.064 nan 8.380 nan 0.000 0.467 168 T N 1.586 116.103 114.554 -0.062 0.000 2.888 168 T HA 0.097 4.447 4.350 0.000 0.000 0.301 168 T C -0.095 174.488 174.700 -0.196 0.000 1.001 168 T CA 0.382 62.408 62.100 -0.124 0.000 1.147 168 T CB 1.102 69.881 68.868 -0.148 0.000 0.931 168 T HN 0.005 nan 8.240 nan 0.000 0.541 169 K N 2.619 122.859 120.400 -0.266 0.000 2.265 169 K HA 0.506 4.826 4.320 0.000 0.000 0.267 169 K C -0.673 175.509 176.600 -0.696 0.000 0.994 169 K CA -0.491 55.549 56.287 -0.412 0.000 0.860 169 K CB 1.248 33.509 32.500 -0.399 0.000 1.099 169 K HN 0.343 nan 8.250 nan 0.000 0.448 170 V N 4.189 123.738 119.914 -0.609 0.000 2.567 170 V HA 0.362 4.482 4.120 0.000 0.000 0.289 170 V C -0.304 175.449 176.094 -0.568 0.000 1.049 170 V CA -0.730 61.174 62.300 -0.661 0.000 0.969 170 V CB 0.396 31.910 31.823 -0.515 0.000 0.995 170 V HN 0.573 nan 8.190 nan 0.000 0.471 171 Y N 0.928 121.186 120.300 -0.070 0.000 2.596 171 Y HA 0.639 5.189 4.550 0.000 0.000 0.326 171 Y C 0.791 176.796 175.900 0.174 0.000 1.167 171 Y CA -0.882 57.260 58.100 0.071 0.000 1.246 171 Y CB 0.850 39.370 38.460 0.099 0.000 1.347 171 Y HN 0.615 nan 8.280 nan 0.000 0.515 172 K N 0.456 121.052 120.400 0.327 0.000 2.350 172 K HA 0.523 4.843 4.320 0.000 0.000 0.279 172 K C -0.918 175.815 176.600 0.222 0.000 1.027 172 K CA -0.445 55.975 56.287 0.222 0.000 0.969 172 K CB -0.122 32.467 32.500 0.148 0.000 0.954 172 K HN 0.494 nan 8.250 nan 0.000 0.474 173 V N 2.177 122.193 119.914 0.171 0.000 2.347 173 V HA 0.559 4.679 4.120 0.000 0.000 0.280 173 V C 0.944 177.064 176.094 0.044 0.000 1.021 173 V CA -0.560 61.798 62.300 0.097 0.000 0.847 173 V CB 0.366 32.211 31.823 0.037 0.000 0.990 173 V HN 1.114 nan 8.190 nan 0.000 0.444 181 S N -0.578 115.102 115.700 -0.032 0.000 2.587 181 S HA 0.829 5.299 4.470 0.000 0.000 0.269 181 S C -0.949 173.656 174.600 0.009 0.000 1.154 181 S CA 0.052 58.244 58.200 -0.013 0.000 0.824 181 S CB 0.980 64.179 63.200 -0.003 0.000 1.118 181 S HN 1.648 nan 8.310 nan 0.000 0.462 182 V N 2.292 122.229 119.914 0.038 0.000 2.435 182 V HA 0.555 4.675 4.120 0.000 0.000 0.290 182 V C 0.193 176.320 176.094 0.056 0.000 1.030 182 V CA -0.875 61.484 62.300 0.099 0.000 0.881 182 V CB 1.347 33.277 31.823 0.178 0.000 0.983 182 V HN 0.885 nan 8.190 nan 0.000 0.445 183 N N 3.754 122.499 118.700 0.075 0.000 2.678 183 N HA 0.239 4.979 4.740 0.000 0.000 0.231 183 N C 0.554 176.039 175.510 -0.041 0.000 1.038 183 N CA -0.560 52.504 53.050 0.023 0.000 0.932 183 N CB 0.532 39.048 38.487 0.050 0.000 1.176 183 N HN 0.616 nan 8.380 nan 0.000 0.511 184 K N 1.528 121.805 120.400 -0.204 0.000 2.551 184 K HA -0.025 4.295 4.320 0.000 0.000 0.192 184 K C 0.260 176.552 176.600 -0.513 0.000 1.027 184 K CA 0.341 56.247 56.287 -0.635 0.000 1.059 184 K CB 0.022 32.157 32.500 -0.608 0.000 0.831 184 K HN 0.641 nan 8.250 nan 0.000 0.508 185 N N -0.841 117.766 118.700 -0.155 0.000 2.177 185 N HA -0.006 4.734 4.740 0.000 0.000 0.218 185 N C -0.309 175.247 175.510 0.076 0.000 1.182 185 N CA -0.034 53.000 53.050 -0.027 0.000 0.882 185 N CB 0.293 38.762 38.487 -0.029 0.000 1.052 185 N HN 0.017 nan 8.380 nan 0.000 0.519 186 E N 0.434 120.712 120.200 0.129 0.000 2.145 186 E HA 0.567 4.917 4.350 0.000 0.000 0.270 186 E C -1.046 175.711 176.600 0.261 0.000 0.906 186 E CA -0.919 55.574 56.400 0.155 0.000 0.761 186 E CB 1.386 31.151 29.700 0.107 0.000 1.116 186 E HN 0.155 nan 8.360 nan 0.000 0.408 187 V N 4.139 124.159 119.914 0.176 0.000 2.368 187 V HA 0.112 4.232 4.120 0.000 0.000 0.266 187 V C 1.378 177.484 176.094 0.019 0.000 1.045 187 V CA -0.326 62.018 62.300 0.073 0.000 0.899 187 V CB 0.934 32.758 31.823 0.003 0.000 1.006 187 V HN 0.789 nan 8.190 nan 0.000 0.470 188 V N 4.376 124.290 119.914 -0.001 0.000 2.346 188 V HA 0.291 4.412 4.120 0.000 0.000 0.244 188 V C 1.247 177.319 176.094 -0.038 0.000 1.037 188 V CA 2.003 64.306 62.300 0.005 0.000 1.029 188 V CB -0.147 31.703 31.823 0.045 0.000 0.663 188 V HN 1.008 nan 8.190 nan 0.000 0.454 189 G N -1.326 107.416 108.800 -0.097 0.000 2.428 189 G HA2 0.435 4.395 3.960 0.000 0.000 0.305 189 G HA3 0.435 4.395 3.960 0.000 0.000 0.305 189 G C -1.466 173.334 174.900 -0.167 0.000 1.260 189 G CA -0.679 44.358 45.100 -0.105 0.000 0.853 189 G HN 0.128 nan 8.290 nan 0.000 0.480 190 K N -1.083 119.227 120.400 -0.151 0.000 2.393 190 K HA 0.732 5.052 4.320 0.000 0.000 0.241 190 K C -0.589 175.881 176.600 -0.217 0.000 1.055 190 K CA -0.772 55.403 56.287 -0.186 0.000 0.951 190 K CB 1.010 33.427 32.500 -0.139 0.000 1.285 190 K HN 0.195 nan 8.250 nan 0.000 0.500 191 L N 2.927 123.999 121.223 -0.251 0.000 2.439 191 L HA 0.202 4.542 4.340 0.000 0.000 0.269 191 L C -1.978 174.750 176.870 -0.236 0.000 1.179 191 L CA -1.753 52.930 54.840 -0.261 0.000 0.828 191 L CB 0.040 41.931 42.059 -0.279 0.000 1.106 191 L HN 0.496 nan 8.230 nan 0.000 0.467 192 P HA 0.094 nan 4.420 nan 0.000 0.259 192 P C -0.863 176.309 177.300 -0.214 0.000 1.635 192 P CA 0.147 63.147 63.100 -0.166 0.000 1.199 192 P CB -0.224 31.405 31.700 -0.118 0.000 1.850 193 L N 3.334 124.393 121.223 -0.273 0.000 2.287 193 L HA 0.299 4.639 4.340 0.000 0.000 0.287 193 L C 1.572 178.287 176.870 -0.257 0.000 1.022 193 L CA -0.612 54.024 54.840 -0.340 0.000 0.814 193 L CB 1.100 42.764 42.059 -0.658 0.000 1.217 193 L HN 0.071 nan 8.230 nan 0.000 0.420 194 N N 2.330 120.815 118.700 -0.358 0.000 2.207 194 N HA -0.041 4.699 4.740 0.000 0.000 0.182 194 N C -0.704 174.602 175.510 -0.341 0.000 1.020 194 N CA 1.177 53.938 53.050 -0.482 0.000 0.858 194 N CB 0.251 38.215 38.487 -0.872 0.000 0.991 194 N HN 0.530 nan 8.380 nan 0.000 0.427 195 Y N -2.692 117.682 120.300 0.124 0.000 2.702 195 Y HA 0.497 5.047 4.550 0.000 0.000 0.336 195 Y C -2.960 173.080 175.900 0.233 0.000 1.203 195 Y CA -2.660 55.545 58.100 0.175 0.000 1.072 195 Y CB -0.001 38.514 38.460 0.090 0.000 1.327 195 Y HN -0.195 nan 8.280 nan 0.000 0.456 196 P HA 0.394 nan 4.420 nan 0.000 0.274 196 P C -0.922 176.523 177.300 0.242 0.000 1.246 196 P CA -0.232 63.038 63.100 0.283 0.000 0.795 196 P CB 1.968 33.689 31.700 0.035 0.000 1.006 197 V N 0.830 120.850 119.914 0.176 0.000 2.709 197 V HA 0.358 4.478 4.120 0.000 0.000 0.308 197 V C 0.148 176.298 176.094 0.093 0.000 1.062 197 V CA -0.780 61.601 62.300 0.134 0.000 0.901 197 V CB 2.194 34.104 31.823 0.145 0.000 1.003 197 V HN 0.493 nan 8.190 nan 0.000 0.425 198 V N 1.231 121.203 119.914 0.096 0.000 2.628 198 V HA 0.804 4.924 4.120 0.000 0.000 0.306 198 V C -0.206 175.971 176.094 0.138 0.000 1.045 198 V CA -0.330 62.021 62.300 0.086 0.000 0.905 198 V CB 1.861 33.709 31.823 0.041 0.000 0.997 198 V HN 0.789 nan 8.190 nan 0.000 0.436 199 T N 5.600 120.225 114.554 0.119 0.000 2.779 199 T HA 0.727 5.077 4.350 0.000 0.000 0.280 199 T C -0.562 174.272 174.700 0.222 0.000 0.987 199 T CA 0.056 62.244 62.100 0.147 0.000 0.966 199 T CB 0.996 69.917 68.868 0.087 0.000 0.933 199 T HN 0.584 nan 8.240 nan 0.000 0.442 200 I N 2.676 123.430 120.570 0.307 0.000 2.362 200 I HA 0.316 4.486 4.170 0.000 0.000 0.289 200 I C 0.250 176.551 176.117 0.307 0.000 0.994 200 I CA -0.046 61.481 61.300 0.379 0.000 1.158 200 I CB 1.818 40.071 38.000 0.423 0.000 1.315 200 I HN 0.489 nan 8.210 nan 0.000 0.451 201 S N 4.958 120.782 115.700 0.206 0.000 2.457 201 S HA 0.611 5.081 4.470 0.000 0.000 0.289 201 S C -0.365 174.287 174.600 0.086 0.000 1.163 201 S CA -0.574 57.696 58.200 0.117 0.000 1.078 201 S CB 1.232 64.463 63.200 0.052 0.000 0.987 201 S HN 0.284 nan 8.310 nan 0.000 0.482 202 V N 3.226 123.215 119.914 0.125 0.000 2.378 202 V HA 0.652 4.772 4.120 0.000 0.000 0.288 202 V C 0.259 176.394 176.094 0.068 0.000 1.016 202 V CA -0.762 61.594 62.300 0.095 0.000 0.840 202 V CB 1.204 33.126 31.823 0.165 0.000 0.994 202 V HN 0.959 nan 8.190 nan 0.000 0.431 203 A N 4.343 127.184 122.820 0.034 0.000 2.304 203 A HA 0.773 5.093 4.320 0.000 0.000 0.301 203 A C -0.095 177.526 177.584 0.061 0.000 1.132 203 A CA -0.607 51.459 52.037 0.047 0.000 0.819 203 A CB 0.861 19.891 19.000 0.050 0.000 1.094 203 A HN 0.790 nan 8.150 nan 0.000 0.492 204 K N 2.200 122.645 120.400 0.075 0.000 2.414 204 K HA 0.496 4.816 4.320 0.000 0.000 0.251 204 K C -1.534 175.139 176.600 0.120 0.000 1.037 204 K CA -0.091 56.248 56.287 0.086 0.000 0.980 204 K CB 0.500 33.038 32.500 0.063 0.000 1.280 204 K HN 0.325 nan 8.250 nan 0.000 0.451 205 V N 3.716 123.748 119.914 0.198 0.000 2.394 205 V HA 0.422 4.543 4.120 0.000 0.000 0.282 205 V C 1.085 177.365 176.094 0.310 0.000 1.031 205 V CA 0.822 63.286 62.300 0.274 0.000 0.881 205 V CB 0.040 32.145 31.823 0.471 0.000 0.982 205 V HN 1.064 nan 8.190 nan 0.000 0.451 206 D N 4.196 124.713 120.400 0.195 0.000 4.207 206 D HA -0.341 4.299 4.640 0.000 0.000 0.160 206 D C 0.956 177.280 176.300 0.041 0.000 0.724 206 D CA 1.998 56.083 54.000 0.142 0.000 1.104 206 D CB -1.043 39.903 40.800 0.243 0.000 0.509 206 D HN 0.930 nan 8.370 nan 0.000 0.475 207 K N -0.270 120.066 120.400 -0.107 0.000 2.564 207 K HA 0.527 4.847 4.320 0.000 0.000 0.205 207 K C -0.693 175.639 176.600 -0.446 0.000 1.053 207 K CA -0.491 55.620 56.287 -0.294 0.000 1.072 207 K CB 0.357 32.632 32.500 -0.374 0.000 0.822 207 K HN 0.705 nan 8.250 nan 0.000 0.497 208 Y N 0.800 121.147 120.300 0.079 0.000 2.468 208 Y HA 0.462 5.012 4.550 0.000 0.000 0.342 208 Y C -0.254 175.635 175.900 -0.018 0.000 1.021 208 Y CA -1.329 56.786 58.100 0.025 0.000 1.079 208 Y CB 1.674 40.154 38.460 0.033 0.000 1.226 208 Y HN -0.122 nan 8.280 nan 0.000 0.460 209 L N 3.218 124.494 121.223 0.088 0.000 2.295 209 L HA 0.674 5.014 4.340 0.000 0.000 0.285 209 L C -0.979 175.852 176.870 -0.065 0.000 1.035 209 L CA -0.901 53.952 54.840 0.022 0.000 0.806 209 L CB 1.310 43.384 42.059 0.024 0.000 1.214 209 L HN 0.347 nan 8.230 nan 0.000 0.426 210 V N 4.116 123.976 119.914 -0.089 0.000 2.483 210 V HA 0.320 4.441 4.120 0.000 0.000 0.297 210 V C -0.002 176.022 176.094 -0.116 0.000 1.027 210 V CA -0.673 61.519 62.300 -0.180 0.000 0.855 210 V CB 2.315 33.971 31.823 -0.279 0.000 0.995 210 V HN 0.397 nan 8.190 nan 0.000 0.424 211 V N 4.075 123.906 119.914 -0.138 0.000 2.583 211 V HA 0.252 4.372 4.120 0.000 0.000 0.287 211 V C 0.468 176.382 176.094 -0.300 0.000 1.051 211 V CA 0.077 62.279 62.300 -0.164 0.000 1.010 211 V CB 1.073 32.819 31.823 -0.127 0.000 0.988 211 V HN 1.154 nan 8.190 nan 0.000 0.478 212 D N 4.311 124.475 120.400 -0.393 0.000 3.205 212 D HA -0.125 4.515 4.640 0.000 0.000 0.227 212 D C -2.309 173.854 176.300 -0.228 0.000 1.171 212 D CA -0.038 53.682 54.000 -0.468 0.000 0.929 212 D CB 0.062 40.237 40.800 -1.042 0.000 0.900 212 D HN 0.393 nan 8.370 nan 0.000 0.404 213 P HA 0.154 nan 4.420 nan 0.000 0.275 213 P C 0.064 177.357 177.300 -0.013 0.000 1.227 213 P CA -0.306 62.775 63.100 -0.032 0.000 0.781 213 P CB 0.848 32.557 31.700 0.014 0.000 0.906 214 D N 2.731 123.141 120.400 0.016 0.000 2.425 214 D HA -0.011 4.629 4.640 0.000 0.000 0.274 214 D C 1.298 177.632 176.300 0.058 0.000 1.242 214 D CA -0.462 53.555 54.000 0.030 0.000 1.060 214 D CB -0.108 40.711 40.800 0.031 0.000 1.112 214 D HN 0.072 nan 8.370 nan 0.000 0.561 215 L N 0.133 121.396 121.223 0.067 0.000 2.017 215 L HA -0.145 4.195 4.340 0.000 0.000 0.208 215 L C 1.699 178.608 176.870 0.065 0.000 1.073 215 L CA 1.978 56.871 54.840 0.087 0.000 0.745 215 L CB -0.977 41.133 42.059 0.085 0.000 0.894 215 L HN 0.331 nan 8.230 nan 0.000 0.432 216 D N -0.578 119.851 120.400 0.049 0.000 2.097 216 D HA -0.171 4.470 4.640 0.000 0.000 0.197 216 D C 2.159 178.485 176.300 0.044 0.000 0.984 216 D CA 1.297 55.317 54.000 0.033 0.000 0.826 216 D CB 0.032 40.843 40.800 0.019 0.000 0.973 216 D HN 0.445 nan 8.370 nan 0.000 0.460 217 E N 0.459 120.702 120.200 0.073 0.000 2.110 217 E HA -0.143 4.207 4.350 0.000 0.000 0.193 217 E C 1.935 178.591 176.600 0.094 0.000 0.988 217 E CA 0.682 57.150 56.400 0.114 0.000 0.804 217 E CB 0.020 29.823 29.700 0.172 0.000 0.745 217 E HN 0.353 nan 8.360 nan 0.000 0.458 218 E N 0.082 120.329 120.200 0.078 0.000 2.204 218 E HA -0.128 4.222 4.350 0.000 0.000 0.194 218 E C 1.910 178.545 176.600 0.057 0.000 0.989 218 E CA 1.207 57.650 56.400 0.073 0.000 0.824 218 E CB 0.105 29.858 29.700 0.088 0.000 0.756 218 E HN 0.204 nan 8.360 nan 0.000 0.477 219 S N 0.206 115.934 115.700 0.046 0.000 2.562 219 S HA -0.016 4.454 4.470 0.000 0.000 0.221 219 S C 1.792 176.405 174.600 0.022 0.000 0.975 219 S CA 0.179 58.394 58.200 0.026 0.000 0.918 219 S CB -0.342 62.866 63.200 0.013 0.000 0.772 219 S HN 0.403 nan 8.310 nan 0.000 0.531 220 I N -1.114 119.475 120.570 0.032 0.000 4.139 220 I HA 0.405 4.575 4.170 0.000 0.000 0.335 220 I C 0.662 176.811 176.117 0.052 0.000 1.327 220 I CA -0.824 60.492 61.300 0.027 0.000 1.112 220 I CB -0.042 37.959 38.000 0.002 0.000 1.058 220 I HN 0.223 nan 8.210 nan 0.000 0.396 221 M N 0.470 120.111 119.600 0.068 0.000 2.240 221 M HA 0.313 4.793 4.480 0.000 0.000 0.333 221 M C -0.019 176.316 176.300 0.058 0.000 1.110 221 M CA 0.254 55.603 55.300 0.083 0.000 1.173 221 M CB 0.816 33.466 32.600 0.083 0.000 1.458 221 M HN -0.106 nan 8.290 nan 0.000 0.458 222 D N 1.721 122.156 120.400 0.059 0.000 2.085 222 D HA 0.238 4.878 4.640 0.000 0.000 0.199 222 D C 0.364 176.684 176.300 0.033 0.000 0.981 222 D CA 1.560 55.585 54.000 0.041 0.000 0.834 222 D CB 0.105 40.928 40.800 0.039 0.000 0.992 222 D HN 0.739 nan 8.370 nan 0.000 0.457 223 A N -0.447 122.395 122.820 0.037 0.000 2.610 223 A HA 0.558 4.878 4.320 0.000 0.000 0.291 223 A C -1.297 176.307 177.584 0.032 0.000 1.086 223 A CA -0.816 51.237 52.037 0.028 0.000 0.677 223 A CB 1.671 20.681 19.000 0.017 0.000 1.278 223 A HN 0.061 nan 8.150 nan 0.000 0.414 224 K N 0.447 120.860 120.400 0.021 0.000 2.328 224 K HA 0.866 5.186 4.320 0.000 0.000 0.246 224 K C -1.389 175.204 176.600 -0.012 0.000 0.955 224 K CA -0.591 55.709 56.287 0.020 0.000 0.817 224 K CB 2.268 34.783 32.500 0.025 0.000 1.208 224 K HN 0.739 nan 8.250 nan 0.000 0.432 225 I N 1.269 121.830 120.570 -0.015 0.000 2.498 225 I HA 0.302 4.472 4.170 0.000 0.000 0.290 225 I C -1.456 174.558 176.117 -0.173 0.000 1.032 225 I CA -0.487 60.735 61.300 -0.129 0.000 1.073 225 I CB 2.296 40.217 38.000 -0.132 0.000 1.251 225 I HN 0.813 nan 8.210 nan 0.000 0.426 226 S N 6.874 122.387 115.700 -0.312 0.000 2.449 226 S HA 0.609 5.079 4.470 0.000 0.000 0.310 226 S C -0.935 173.415 174.600 -0.417 0.000 1.096 226 S CA -0.382 57.697 58.200 -0.201 0.000 1.095 226 S CB 0.926 64.071 63.200 -0.093 0.000 1.007 226 S HN 0.375 nan 8.310 nan 0.000 0.474 227 F N 1.266 121.211 119.950 -0.008 0.000 2.458 227 F HA 0.485 5.012 4.527 0.000 0.000 0.336 227 F C 0.765 176.442 175.800 -0.205 0.000 1.114 227 F CA -0.573 57.337 58.000 -0.150 0.000 0.987 227 F CB 1.704 40.622 39.000 -0.137 0.000 1.130 227 F HN 0.364 nan 8.300 nan 0.000 0.458 228 S N 2.670 118.265 115.700 -0.174 0.000 2.462 228 S HA 0.601 5.071 4.470 0.000 0.000 0.294 228 S C -1.290 173.125 174.600 -0.309 0.000 1.144 228 S CA -0.516 57.611 58.200 -0.122 0.000 1.088 228 S CB 0.506 63.669 63.200 -0.063 0.000 1.009 228 S HN 0.425 nan 8.310 nan 0.000 0.484 229 Y N 0.792 121.125 120.300 0.055 0.000 2.462 229 Y HA 0.429 4.979 4.550 0.000 0.000 0.346 229 Y C 1.002 176.880 175.900 -0.037 0.000 0.976 229 Y CA -0.957 57.149 58.100 0.009 0.000 1.044 229 Y CB 1.608 40.067 38.460 -0.001 0.000 1.230 229 Y HN 0.626 nan 8.280 nan 0.000 0.455 230 T N -1.286 113.306 114.554 0.063 0.000 2.874 230 T HA 0.257 4.607 4.350 0.000 0.000 0.281 230 T C -2.194 172.430 174.700 -0.128 0.000 0.994 230 T CA -2.127 59.883 62.100 -0.151 0.000 1.015 230 T CB 1.505 70.116 68.868 -0.429 0.000 1.028 230 T HN 0.311 nan 8.240 nan 0.000 0.523 231 P HA -0.057 nan 4.420 nan 0.000 0.219 231 P C 0.941 178.174 177.300 -0.112 0.000 1.146 231 P CA 0.912 63.940 63.100 -0.119 0.000 0.808 231 P CB -0.067 31.578 31.700 -0.091 0.000 0.779 232 D N -0.343 119.969 120.400 -0.146 0.000 2.352 232 D HA -0.021 4.619 4.640 0.000 0.000 0.236 232 D C 0.285 176.553 176.300 -0.053 0.000 1.148 232 D CA -0.354 53.592 54.000 -0.090 0.000 0.844 232 D CB -0.616 40.136 40.800 -0.081 0.000 0.933 232 D HN -0.105 nan 8.370 nan 0.000 0.507 233 L N -0.466 120.738 121.223 -0.032 0.000 3.634 233 L HA -0.240 4.100 4.340 0.000 0.000 0.423 233 L C 0.096 177.047 176.870 0.134 0.000 1.253 233 L CA 0.568 55.430 54.840 0.037 0.000 0.885 233 L CB -2.241 39.773 42.059 -0.074 0.000 1.789 233 L HN 0.280 nan 8.230 nan 0.000 0.904 234 K N 0.218 120.682 120.400 0.107 0.000 2.201 234 K HA 0.564 4.884 4.320 0.000 0.000 0.278 234 K C 0.400 177.054 176.600 0.089 0.000 1.027 234 K CA -0.733 55.602 56.287 0.080 0.000 0.909 234 K CB 0.690 33.195 32.500 0.008 0.000 1.062 234 K HN 0.228 nan 8.250 nan 0.000 0.465 235 I N 4.316 124.903 120.570 0.028 0.000 2.533 235 I HA -0.039 4.131 4.170 0.000 0.000 0.284 235 I C 0.673 176.737 176.117 -0.088 0.000 1.109 235 I CA -0.080 61.132 61.300 -0.146 0.000 1.412 235 I CB 1.113 39.064 38.000 -0.082 0.000 1.396 235 I HN 0.458 nan 8.210 nan 0.000 0.543 236 V N 4.981 124.821 119.914 -0.124 0.000 3.398 236 V HA 0.431 4.551 4.120 0.000 0.000 0.298 236 V C 0.472 176.533 176.094 -0.055 0.000 1.496 236 V CA 0.343 62.610 62.300 -0.055 0.000 1.044 236 V CB 0.819 32.629 31.823 -0.021 0.000 0.880 236 V HN 0.953 nan 8.190 nan 0.000 0.443 237 G N 0.455 109.200 108.800 -0.091 0.000 2.503 237 G HA2 0.530 4.490 3.960 0.000 0.000 0.305 237 G HA3 0.530 4.490 3.960 0.000 0.000 0.305 237 G C -1.566 173.249 174.900 -0.141 0.000 1.575 237 G CA -0.458 44.589 45.100 -0.088 0.000 0.890 237 G HN 0.025 nan 8.290 nan 0.000 0.612 238 I N 0.668 121.143 120.570 -0.159 0.000 2.545 238 I HA 0.561 4.731 4.170 0.000 0.000 0.292 238 I C -0.583 175.394 176.117 -0.233 0.000 1.040 238 I CA -0.926 60.200 61.300 -0.291 0.000 1.068 238 I CB 2.608 40.424 38.000 -0.307 0.000 1.251 238 I HN 0.428 nan 8.210 nan 0.000 0.424 239 Q N 5.769 125.405 119.800 -0.274 0.000 2.337 239 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 239 Q C -1.017 174.876 176.000 -0.179 0.000 0.982 239 Q CA -0.586 55.113 55.803 -0.174 0.000 0.734 239 Q CB 1.505 30.175 28.738 -0.113 0.000 1.272 239 Q HN 0.458 nan 8.270 nan 0.000 0.461 240 K N 1.865 122.179 120.400 -0.144 0.000 2.326 240 K HA 0.489 4.809 4.320 0.000 0.000 0.275 240 K C -1.005 175.559 176.600 -0.060 0.000 1.018 240 K CA 0.116 56.342 56.287 -0.100 0.000 0.962 240 K CB 0.807 33.264 32.500 -0.071 0.000 0.953 240 K HN 0.602 nan 8.250 nan 0.000 0.475 241 S N 1.960 117.636 115.700 -0.039 0.000 2.533 241 S HA 0.710 5.180 4.470 0.000 0.000 0.271 241 S C -1.107 173.492 174.600 -0.002 0.000 1.143 241 S CA 0.287 58.477 58.200 -0.018 0.000 0.891 241 S CB 1.423 64.614 63.200 -0.015 0.000 1.105 241 S HN 1.088 nan 8.310 nan 0.000 0.468 242 G N 3.282 112.084 108.800 0.005 0.000 2.484 242 G HA2 0.025 3.985 3.960 0.000 0.000 0.685 242 G HA3 0.025 3.985 3.960 0.000 0.000 0.685 242 G C -0.261 174.643 174.900 0.008 0.000 1.294 242 G CA -0.160 44.947 45.100 0.012 0.000 0.879 242 G HN 0.920 nan 8.290 nan 0.000 0.646 243 K N 0.053 120.458 120.400 0.009 0.000 2.458 243 K HA 0.356 4.676 4.320 0.000 0.000 0.194 243 K C 1.166 177.770 176.600 0.007 0.000 1.024 243 K CA 0.476 56.767 56.287 0.006 0.000 1.108 243 K CB 0.752 33.254 32.500 0.004 0.000 0.846 243 K HN 0.880 nan 8.250 nan 0.000 0.518 244 G N 0.937 109.743 108.800 0.010 0.000 2.887 244 G HA2 0.410 4.370 3.960 0.000 0.000 0.277 244 G HA3 0.410 4.370 3.960 0.000 0.000 0.277 244 G C -0.872 174.034 174.900 0.010 0.000 1.346 244 G CA -0.675 44.431 45.100 0.012 0.000 1.058 244 G HN 0.225 nan 8.290 nan 0.000 0.535 245 S N -1.751 113.955 115.700 0.011 0.000 2.677 245 S HA 0.818 5.288 4.470 0.000 0.000 0.304 245 S C -0.541 174.068 174.600 0.015 0.000 1.108 245 S CA -0.734 57.473 58.200 0.010 0.000 0.944 245 S CB 2.037 65.241 63.200 0.007 0.000 1.127 245 S HN 0.616 nan 8.310 nan 0.000 0.511 246 M N 2.113 121.722 119.600 0.015 0.000 2.446 246 M HA 0.445 4.925 4.480 0.000 0.000 0.294 246 M C -0.267 176.044 176.300 0.019 0.000 1.158 246 M CA -0.450 54.863 55.300 0.021 0.000 0.899 246 M CB 2.462 35.080 32.600 0.029 0.000 1.687 246 M HN 1.071 nan 8.290 nan 0.000 0.455 247 S N 2.566 118.276 115.700 0.017 0.000 2.624 247 S HA 0.352 4.822 4.470 0.000 0.000 0.263 247 S C 0.863 175.475 174.600 0.021 0.000 1.287 247 S CA -0.621 57.587 58.200 0.014 0.000 0.990 247 S CB 0.710 63.913 63.200 0.006 0.000 0.950 247 S HN 0.807 nan 8.310 nan 0.000 0.561 248 L N 0.228 121.462 121.223 0.018 0.000 2.027 248 L HA -0.069 4.271 4.340 0.000 0.000 0.206 248 L C 2.880 179.765 176.870 0.026 0.000 1.074 248 L CA 1.345 56.199 54.840 0.023 0.000 0.745 248 L CB -0.523 41.546 42.059 0.017 0.000 0.898 248 L HN 0.697 nan 8.230 nan 0.000 0.433 249 Q N -0.450 119.360 119.800 0.016 0.000 2.436 249 Q HA -0.136 4.204 4.340 0.000 0.000 0.209 249 Q C 1.521 177.531 176.000 0.017 0.000 0.965 249 Q CA 0.853 56.664 55.803 0.013 0.000 0.910 249 Q CB -0.011 28.729 28.738 0.004 0.000 0.980 249 Q HN 0.386 nan 8.270 nan 0.000 0.491 250 D N -0.517 119.897 120.400 0.024 0.000 2.091 250 D HA -0.076 4.564 4.640 0.000 0.000 0.199 250 D C 1.650 177.989 176.300 0.065 0.000 0.980 250 D CA 0.907 54.928 54.000 0.035 0.000 0.831 250 D CB -0.015 40.806 40.800 0.033 0.000 0.987 250 D HN 0.297 nan 8.370 nan 0.000 0.460 251 I N 1.172 121.792 120.570 0.084 0.000 2.286 251 I HA -0.233 3.937 4.170 0.000 0.000 0.248 251 I C 2.212 178.406 176.117 0.129 0.000 1.115 251 I CA 0.945 62.334 61.300 0.148 0.000 1.392 251 I CB -0.133 37.949 38.000 0.136 0.000 1.065 251 I HN -0.035 nan 8.210 nan 0.000 0.418 252 D N 0.880 121.319 120.400 0.066 0.000 2.088 252 D HA -0.236 4.404 4.640 0.000 0.000 0.191 252 D C 2.152 178.448 176.300 -0.007 0.000 0.992 252 D CA 1.750 55.766 54.000 0.027 0.000 0.831 252 D CB -0.110 40.700 40.800 0.017 0.000 0.973 252 D HN 0.352 nan 8.370 nan 0.000 0.447 253 Q N -0.068 119.733 119.800 0.001 0.000 2.096 253 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 253 Q C 2.276 178.261 176.000 -0.025 0.000 0.982 253 Q CA 1.563 57.358 55.803 -0.013 0.000 0.850 253 Q CB -0.207 28.530 28.738 -0.002 0.000 0.901 253 Q HN 0.332 nan 8.270 nan 0.000 0.422 254 A N 1.484 124.312 122.820 0.014 0.000 1.892 254 A HA -0.307 4.013 4.320 0.000 0.000 0.218 254 A C 1.936 179.437 177.584 -0.137 0.000 1.188 254 A CA 2.066 54.127 52.037 0.040 0.000 0.631 254 A CB -0.674 18.450 19.000 0.205 0.000 0.822 254 A HN 0.504 nan 8.150 nan 0.000 0.447 255 E N 0.447 120.447 120.200 -0.333 0.000 2.106 255 E HA -0.175 4.175 4.350 0.000 0.000 0.192 255 E C 1.560 177.954 176.600 -0.343 0.000 0.984 255 E CA 1.694 57.641 56.400 -0.755 0.000 0.806 255 E CB -0.424 28.834 29.700 -0.737 0.000 0.750 255 E HN 0.538 nan 8.360 nan 0.000 0.458 256 N N 0.187 118.774 118.700 -0.188 0.000 2.084 256 N HA -0.115 4.625 4.740 0.000 0.000 0.190 256 N C 1.736 177.174 175.510 -0.121 0.000 1.030 256 N CA 2.195 55.168 53.050 -0.128 0.000 0.849 256 N CB -0.872 37.567 38.487 -0.081 0.000 1.012 256 N HN 0.356 nan 8.380 nan 0.000 0.423 257 T N 1.123 115.619 114.554 -0.096 0.000 2.708 257 T HA -0.067 4.283 4.350 0.000 0.000 0.266 257 T C 2.053 176.715 174.700 -0.062 0.000 1.037 257 T CA 1.509 63.571 62.100 -0.063 0.000 1.146 257 T CB -0.559 68.290 68.868 -0.033 0.000 0.865 257 T HN 0.323 nan 8.240 nan 0.000 0.435 258 A N 1.674 124.452 122.820 -0.071 0.000 1.917 258 A HA -0.187 4.133 4.320 0.000 0.000 0.219 258 A C 2.348 179.870 177.584 -0.104 0.000 1.182 258 A CA 2.088 54.135 52.037 0.016 0.000 0.633 258 A CB -0.646 18.374 19.000 0.034 0.000 0.819 258 A HN 0.455 nan 8.150 nan 0.000 0.448 259 R N -0.038 120.292 120.500 -0.284 0.000 2.075 259 R HA -0.087 4.253 4.340 0.000 0.000 0.226 259 R C 2.408 178.474 176.300 -0.390 0.000 1.114 259 R CA 1.687 57.413 56.100 -0.623 0.000 0.972 259 R CB -0.257 29.761 30.300 -0.470 0.000 0.869 259 R HN 0.635 nan 8.270 nan 0.000 0.437 260 S N -1.062 114.508 115.700 -0.218 0.000 2.481 260 S HA -0.049 4.421 4.470 0.000 0.000 0.231 260 S C 1.583 176.118 174.600 -0.108 0.000 0.996 260 S CA 1.252 59.364 58.200 -0.147 0.000 0.942 260 S CB 0.003 63.143 63.200 -0.099 0.000 0.768 260 S HN 0.299 nan 8.310 nan 0.000 0.520 261 T N 2.550 117.053 114.554 -0.084 0.000 2.851 261 T HA 0.208 4.558 4.350 0.000 0.000 0.262 261 T C 2.268 176.930 174.700 -0.063 0.000 1.043 261 T CA 1.067 63.160 62.100 -0.011 0.000 1.140 261 T CB -0.777 68.156 68.868 0.108 0.000 0.872 261 T HN 0.596 nan 8.240 nan 0.000 0.446 262 A N 1.510 124.244 122.820 -0.144 0.000 1.948 262 A HA -0.118 4.202 4.320 0.000 0.000 0.220 262 A C 2.552 180.039 177.584 -0.162 0.000 1.177 262 A CA 1.730 53.660 52.037 -0.179 0.000 0.636 262 A CB -1.183 17.573 19.000 -0.407 0.000 0.815 262 A HN 0.382 nan 8.150 nan 0.000 0.449 263 V N 0.447 120.259 119.914 -0.170 0.000 2.261 263 V HA -0.333 3.787 4.120 0.000 0.000 0.246 263 V C 2.395 178.431 176.094 -0.096 0.000 1.047 263 V CA 2.485 64.710 62.300 -0.127 0.000 1.015 263 V CB -1.000 30.752 31.823 -0.118 0.000 0.642 263 V HN 0.683 nan 8.190 nan 0.000 0.446 264 K N 0.535 120.884 120.400 -0.085 0.000 2.057 264 K HA -0.161 4.159 4.320 0.000 0.000 0.207 264 K C 2.108 178.653 176.600 -0.092 0.000 1.049 264 K CA 1.510 57.755 56.287 -0.070 0.000 0.931 264 K CB -0.573 31.900 32.500 -0.044 0.000 0.714 264 K HN 0.266 nan 8.250 nan 0.000 0.440 265 L N 1.360 122.501 121.223 -0.137 0.000 2.056 265 L HA -0.067 4.273 4.340 0.000 0.000 0.207 265 L C 2.010 178.799 176.870 -0.136 0.000 1.078 265 L CA 1.383 56.101 54.840 -0.204 0.000 0.749 265 L CB -0.254 41.585 42.059 -0.366 0.000 0.901 265 L HN 0.156 nan 8.230 nan 0.000 0.433 266 L N -0.939 120.220 121.223 -0.107 0.000 2.083 266 L HA -0.231 4.109 4.340 0.000 0.000 0.209 266 L C 2.435 179.262 176.870 -0.071 0.000 1.083 266 L CA 1.369 56.162 54.840 -0.078 0.000 0.752 266 L CB -0.328 41.690 42.059 -0.068 0.000 0.899 266 L HN 0.312 nan 8.230 nan 0.000 0.433 267 E N -0.642 119.516 120.200 -0.071 0.000 2.150 267 E HA -0.229 4.121 4.350 0.000 0.000 0.193 267 E C 2.074 178.637 176.600 -0.062 0.000 0.985 267 E CA 0.872 57.233 56.400 -0.064 0.000 0.814 267 E CB 0.117 29.780 29.700 -0.061 0.000 0.752 267 E HN 0.393 nan 8.360 nan 0.000 0.466 268 E N 0.193 120.361 120.200 -0.054 0.000 2.076 268 E HA -0.150 4.201 4.350 0.000 0.000 0.190 268 E C 2.059 178.692 176.600 0.055 0.000 0.979 268 E CA 0.304 56.690 56.400 -0.023 0.000 0.807 268 E CB 0.085 29.782 29.700 -0.005 0.000 0.761 268 E HN 0.102 nan 8.360 nan 0.000 0.454 269 L N 1.833 123.070 121.223 0.022 0.000 2.013 269 L HA -0.218 4.122 4.340 0.000 0.000 0.212 269 L C 1.949 178.814 176.870 -0.007 0.000 1.073 269 L CA 1.941 56.797 54.840 0.027 0.000 0.753 269 L CB -0.276 41.754 42.059 -0.048 0.000 0.890 269 L HN -0.064 nan 8.230 nan 0.000 0.432 270 K N -0.578 119.784 120.400 -0.064 0.000 2.097 270 K HA -0.187 4.133 4.320 0.000 0.000 0.206 270 K C 2.143 178.692 176.600 -0.085 0.000 1.049 270 K CA 1.660 57.886 56.287 -0.101 0.000 0.933 270 K CB -0.138 32.305 32.500 -0.095 0.000 0.717 270 K HN 0.343 nan 8.250 nan 0.000 0.442 271 K N -0.228 120.117 120.400 -0.092 0.000 2.063 271 K HA -0.178 4.142 4.320 0.000 0.000 0.208 271 K C 1.989 178.492 176.600 -0.162 0.000 1.048 271 K CA 1.650 57.851 56.287 -0.144 0.000 0.928 271 K CB -0.187 32.191 32.500 -0.203 0.000 0.713 271 K HN 0.304 nan 8.250 nan 0.000 0.442 272 H N 0.355 119.388 119.070 -0.061 0.000 2.357 272 H HA -0.041 4.515 4.556 0.000 0.000 0.301 272 H C 1.966 177.262 175.328 -0.053 0.000 1.082 272 H CA 1.334 57.352 56.048 -0.050 0.000 1.342 272 H CB 0.021 29.753 29.762 -0.050 0.000 1.389 272 H HN 0.032 nan 8.280 nan 0.000 0.511 273 L N -0.920 120.323 121.223 0.034 0.000 2.141 273 L HA 0.035 4.375 4.340 0.000 0.000 0.209 273 L C 0.802 177.654 176.870 -0.030 0.000 1.094 273 L CA 0.667 55.486 54.840 -0.036 0.000 0.763 273 L CB -0.130 41.813 42.059 -0.192 0.000 0.908 273 L HN 0.513 nan 8.230 nan 0.000 0.437 274 G N 0.769 109.543 108.800 -0.043 0.000 2.980 274 G HA2 -0.111 3.849 3.960 0.000 0.000 0.255 274 G HA3 -0.111 3.849 3.960 0.000 0.000 0.255 274 G C -0.061 174.814 174.900 -0.043 0.000 1.020 274 G CA -0.333 44.746 45.100 -0.035 0.000 1.230 274 G HN 0.207 nan 8.290 nan 0.000 0.580 275 I N 0.000 120.537 120.570 -0.054 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 275 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494