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 2pxa_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTLGEQWKEK LNAMGKEEFF SYRKEAILEV DRTEARRARR EGNKVGGHPV DATA SEQUENCE SRGTAKLRWL VERRFVQPIG KVVDLGCGRG GWSYYAATMK NVQEVRGYTK DATA SEQUENCE GGPGHEEPML MQSYGWNIVT MKSGVDVFYK PSEISDTLLC DIGESSPSAE DATA SEQUENCE IEEQRTLRIL EMVSDWLSRG PKEFCIKILC PYMPKVIEKL ESLQRRFGGG DATA SEQUENCE LVRVPLSRNS NHEMYWVSGA SGNIVHAVNM TSQVLIGRMD KKIWKGPKYE DATA SEQUENCE EDVNLGSGTR AV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.323 176.300 0.038 0.000 0.893 6 R CA 0.000 56.120 56.100 0.034 0.000 0.921 6 R CB 0.000 30.324 30.300 0.039 0.000 0.687 7 T N -1.057 113.529 114.554 0.053 0.000 2.795 7 T HA 0.136 4.472 4.350 -0.023 0.000 0.314 7 T C 0.966 175.684 174.700 0.029 0.000 1.069 7 T CA -0.477 61.654 62.100 0.051 0.000 1.071 7 T CB 0.446 69.366 68.868 0.086 0.000 0.988 7 T HN 0.438 nan 8.240 nan 0.000 0.543 8 L N 2.663 123.897 121.223 0.018 0.000 2.083 8 L HA 0.155 4.481 4.340 -0.023 0.000 0.209 8 L C 2.694 179.555 176.870 -0.015 0.000 1.083 8 L CA 2.392 57.240 54.840 0.014 0.000 0.752 8 L CB -1.414 40.656 42.059 0.017 0.000 0.899 8 L HN 1.040 nan 8.230 nan 0.000 0.433 9 G N -1.591 107.123 108.800 -0.145 0.000 2.422 9 G HA2 -0.237 3.709 3.960 -0.023 0.000 0.218 9 G HA3 -0.237 3.709 3.960 -0.023 0.000 0.218 9 G C 1.486 176.073 174.900 -0.522 0.000 1.146 9 G CA 0.656 45.419 45.100 -0.561 0.000 0.769 9 G HN 0.464 nan 8.290 nan 0.000 0.547 10 E N 0.328 120.400 120.200 -0.212 0.000 2.110 10 E HA -0.156 4.180 4.350 -0.023 0.000 0.193 10 E C 2.737 179.346 176.600 0.014 0.000 0.988 10 E CA 1.102 57.515 56.400 0.022 0.000 0.804 10 E CB -0.096 29.669 29.700 0.109 0.000 0.745 10 E HN 0.594 nan 8.360 nan 0.000 0.458 11 Q N -0.204 119.608 119.800 0.019 0.000 2.084 11 Q HA -0.204 4.122 4.340 -0.023 0.000 0.202 11 Q C 2.015 178.034 176.000 0.033 0.000 0.978 11 Q CA 1.488 57.304 55.803 0.022 0.000 0.844 11 Q CB -0.450 28.308 28.738 0.032 0.000 0.898 11 Q HN 0.429 nan 8.270 nan 0.000 0.426 12 W N 2.774 124.008 121.300 -0.110 0.000 2.335 12 W HA -0.253 4.392 4.660 -0.024 0.000 0.311 12 W C 2.206 178.685 176.519 -0.068 0.000 1.213 12 W CA 1.807 59.101 57.345 -0.086 0.000 1.274 12 W CB -0.102 29.315 29.460 -0.072 0.000 1.148 12 W HN -0.048 nan 8.180 nan 0.000 0.498 13 K N 0.836 121.045 120.400 -0.317 0.000 2.097 13 K HA -0.245 4.062 4.320 -0.023 0.000 0.206 13 K C 2.101 178.467 176.600 -0.390 0.000 1.049 13 K CA 2.210 58.143 56.287 -0.589 0.000 0.933 13 K CB -0.652 31.788 32.500 -0.100 0.000 0.717 13 K HN 0.423 nan 8.250 nan 0.000 0.442 14 E N 0.225 120.295 120.200 -0.215 0.000 2.072 14 E HA -0.178 4.159 4.350 -0.023 0.000 0.191 14 E C 1.589 178.076 176.600 -0.188 0.000 0.985 14 E CA 1.226 57.533 56.400 -0.155 0.000 0.801 14 E CB 0.070 29.720 29.700 -0.083 0.000 0.750 14 E HN 0.230 nan 8.360 nan 0.000 0.452 15 K N 0.168 120.440 120.400 -0.214 0.000 2.147 15 K HA -0.155 4.152 4.320 -0.023 0.000 0.205 15 K C 2.206 178.623 176.600 -0.304 0.000 1.049 15 K CA 0.835 56.990 56.287 -0.219 0.000 0.936 15 K CB -0.143 32.245 32.500 -0.187 0.000 0.722 15 K HN 0.135 nan 8.250 nan 0.000 0.446 16 L N 1.919 122.862 121.223 -0.467 0.000 1.994 16 L HA -0.201 4.125 4.340 -0.023 0.000 0.208 16 L C 1.260 177.980 176.870 -0.250 0.000 1.071 16 L CA 1.902 56.482 54.840 -0.434 0.000 0.745 16 L CB -0.592 41.047 42.059 -0.699 0.000 0.892 16 L HN 0.165 nan 8.230 nan 0.000 0.431 17 N N -0.827 117.716 118.700 -0.262 0.000 2.364 17 N HA -0.102 4.625 4.740 -0.023 0.000 0.183 17 N C 1.564 176.976 175.510 -0.163 0.000 1.022 17 N CA 0.737 53.663 53.050 -0.207 0.000 0.883 17 N CB -0.172 38.208 38.487 -0.178 0.000 0.965 17 N HN 0.513 nan 8.380 nan 0.000 0.438 18 A N 0.452 123.185 122.820 -0.146 0.000 2.169 18 A HA 0.114 4.420 4.320 -0.023 0.000 0.212 18 A C 0.915 178.448 177.584 -0.085 0.000 1.153 18 A CA 0.096 52.070 52.037 -0.104 0.000 0.756 18 A CB -0.040 18.905 19.000 -0.092 0.000 0.813 18 A HN 0.167 nan 8.150 nan 0.000 0.471 19 M N 0.761 120.307 119.600 -0.091 0.000 2.239 19 M HA 0.246 4.712 4.480 -0.023 0.000 0.348 19 M C 1.119 177.398 176.300 -0.036 0.000 1.239 19 M CA -0.033 55.241 55.300 -0.043 0.000 1.114 19 M CB 0.649 33.240 32.600 -0.014 0.000 1.641 19 M HN 0.356 nan 8.290 nan 0.000 0.453 20 G N 1.909 110.709 108.800 0.000 0.000 2.716 20 G HA2 0.028 3.974 3.960 -0.023 0.000 0.251 20 G HA3 0.028 3.974 3.960 -0.023 0.000 0.251 20 G C 0.609 175.531 174.900 0.037 0.000 1.224 20 G CA -0.409 44.697 45.100 0.011 0.000 0.891 20 G HN 0.905 nan 8.290 nan 0.000 0.561 21 K N -0.687 119.747 120.400 0.056 0.000 2.009 21 K HA -0.138 4.168 4.320 -0.023 0.000 0.210 21 K C 2.236 179.002 176.600 0.277 0.000 1.049 21 K CA 1.895 58.261 56.287 0.130 0.000 0.929 21 K CB -0.183 32.428 32.500 0.184 0.000 0.714 21 K HN 0.672 nan 8.250 nan 0.000 0.440 22 E N 0.354 120.691 120.200 0.227 0.000 2.072 22 E HA -0.233 4.103 4.350 -0.023 0.000 0.191 22 E C 1.926 178.591 176.600 0.107 0.000 0.985 22 E CA 1.191 57.720 56.400 0.214 0.000 0.801 22 E CB 0.075 29.855 29.700 0.134 0.000 0.750 22 E HN 0.365 nan 8.360 nan 0.000 0.452 23 E N -0.430 119.814 120.200 0.074 0.000 2.106 23 E HA -0.190 4.146 4.350 -0.023 0.000 0.192 23 E C 1.862 178.400 176.600 -0.104 0.000 0.984 23 E CA 0.764 57.155 56.400 -0.015 0.000 0.806 23 E CB -0.192 29.572 29.700 0.106 0.000 0.750 23 E HN 0.258 nan 8.360 nan 0.000 0.458 24 F N 0.342 120.191 119.950 -0.169 0.000 2.069 24 F HA -0.220 4.293 4.527 -0.024 0.000 0.298 24 F C 1.661 177.287 175.800 -0.291 0.000 1.113 24 F CA 1.699 59.547 58.000 -0.252 0.000 1.214 24 F CB -0.494 38.265 39.000 -0.402 0.000 0.978 24 F HN 0.013 nan 8.300 nan 0.000 0.474 25 F N 0.113 119.972 119.950 -0.152 0.000 2.186 25 F HA -0.191 4.321 4.527 -0.024 0.000 0.299 25 F C 2.618 178.189 175.800 -0.382 0.000 1.090 25 F CA 1.425 59.268 58.000 -0.261 0.000 1.307 25 F CB -0.889 38.071 39.000 -0.067 0.000 1.019 25 F HN -0.093 nan 8.300 nan 0.000 0.489 26 S N -0.601 114.909 115.700 -0.316 0.000 2.348 26 S HA -0.263 4.193 4.470 -0.023 0.000 0.221 26 S C 1.798 175.893 174.600 -0.842 0.000 1.033 26 S CA 1.407 59.203 58.200 -0.673 0.000 1.010 26 S CB -0.844 61.602 63.200 -1.256 0.000 0.891 26 S HN 0.474 nan 8.310 nan 0.000 0.442 27 Y N 3.712 123.371 120.300 -1.067 0.000 2.165 27 Y HA -0.213 4.323 4.550 -0.023 0.000 0.286 27 Y C 2.382 178.051 175.900 -0.384 0.000 1.155 27 Y CA 1.936 59.602 58.100 -0.723 0.000 1.164 27 Y CB -0.406 37.797 38.460 -0.429 0.000 0.978 27 Y HN 0.233 nan 8.280 nan 0.000 0.513 28 R N 1.288 121.394 120.500 -0.658 0.000 2.237 28 R HA -0.100 4.226 4.340 -0.023 0.000 0.219 28 R C 1.306 177.325 176.300 -0.469 0.000 1.080 28 R CA 1.731 57.439 56.100 -0.653 0.000 0.995 28 R CB -0.599 29.283 30.300 -0.697 0.000 0.875 28 R HN 0.485 nan 8.270 nan 0.000 0.462 29 K N 0.459 120.631 120.400 -0.381 0.000 2.455 29 K HA 0.162 4.468 4.320 -0.023 0.000 0.206 29 K C -0.522 175.954 176.600 -0.207 0.000 1.027 29 K CA -0.475 55.656 56.287 -0.260 0.000 1.113 29 K CB 0.613 33.000 32.500 -0.188 0.000 0.850 29 K HN -0.092 nan 8.250 nan 0.000 0.503 30 E N 1.807 121.876 120.200 -0.218 0.000 2.166 30 E HA 0.219 4.555 4.350 -0.023 0.000 0.279 30 E C 0.288 176.855 176.600 -0.056 0.000 1.095 30 E CA 0.790 57.170 56.400 -0.033 0.000 0.888 30 E CB 0.473 30.279 29.700 0.176 0.000 1.041 30 E HN 0.400 nan 8.360 nan 0.000 0.414 31 A N 3.399 126.198 122.820 -0.035 0.000 2.979 31 A HA -0.259 4.047 4.320 -0.023 0.000 0.260 31 A C 0.600 178.129 177.584 -0.092 0.000 1.282 31 A CA 1.163 53.175 52.037 -0.043 0.000 0.971 31 A CB -2.851 16.143 19.000 -0.010 0.000 1.124 31 A HN 0.762 nan 8.150 nan 0.000 0.826 32 I N -2.851 117.634 120.570 -0.142 0.000 2.886 32 I HA 0.678 4.834 4.170 -0.023 0.000 0.299 32 I C 0.663 176.677 176.117 -0.171 0.000 1.044 32 I CA -0.999 60.201 61.300 -0.167 0.000 1.310 32 I CB 0.697 38.580 38.000 -0.196 0.000 1.441 32 I HN 0.270 nan 8.210 nan 0.000 0.578 33 L N 2.750 123.876 121.223 -0.161 0.000 2.326 33 L HA 0.434 4.760 4.340 -0.023 0.000 0.278 33 L C -0.313 176.455 176.870 -0.170 0.000 1.092 33 L CA 0.042 54.798 54.840 -0.140 0.000 0.810 33 L CB 1.181 43.184 42.059 -0.094 0.000 1.153 33 L HN 0.822 nan 8.230 nan 0.000 0.439 34 E N 2.894 122.971 120.200 -0.205 0.000 2.331 34 E HA 0.416 4.752 4.350 -0.023 0.000 0.275 34 E C -1.290 175.291 176.600 -0.031 0.000 0.895 34 E CA -0.767 55.521 56.400 -0.186 0.000 0.753 34 E CB 2.358 31.830 29.700 -0.379 0.000 1.216 34 E HN 0.380 nan 8.360 nan 0.000 0.434 35 V N 1.007 120.949 119.914 0.046 0.000 2.567 35 V HA 0.452 4.558 4.120 -0.023 0.000 0.289 35 V C -0.054 176.155 176.094 0.192 0.000 1.049 35 V CA -0.752 61.620 62.300 0.121 0.000 0.969 35 V CB 1.555 33.423 31.823 0.075 0.000 0.995 35 V HN 0.718 nan 8.190 nan 0.000 0.471 36 D N 3.635 124.163 120.400 0.213 0.000 2.317 36 D HA 0.285 4.911 4.640 -0.023 0.000 0.252 36 D C 0.694 177.048 176.300 0.089 0.000 1.174 36 D CA -0.299 53.792 54.000 0.153 0.000 0.866 36 D CB 1.175 41.999 40.800 0.040 0.000 1.127 36 D HN 0.570 nan 8.370 nan 0.000 0.467 37 R N 2.035 122.579 120.500 0.074 0.000 2.362 37 R HA 0.035 4.361 4.340 -0.023 0.000 0.227 37 R C 1.669 177.979 176.300 0.017 0.000 0.905 37 R CA 0.196 56.327 56.100 0.051 0.000 1.067 37 R CB -0.242 30.087 30.300 0.049 0.000 1.078 37 R HN 0.566 nan 8.270 nan 0.000 0.516 38 T N -0.599 113.959 114.554 0.005 0.000 2.684 38 T HA -0.119 4.217 4.350 -0.023 0.000 0.267 38 T C 1.507 176.180 174.700 -0.045 0.000 1.036 38 T CA 0.954 63.041 62.100 -0.022 0.000 1.148 38 T CB 0.032 68.882 68.868 -0.030 0.000 0.863 38 T HN 0.026 nan 8.240 nan 0.000 0.436 39 E N 1.654 121.835 120.200 -0.032 0.000 2.204 39 E HA 0.092 4.428 4.350 -0.023 0.000 0.194 39 E C 2.522 178.954 176.600 -0.281 0.000 0.989 39 E CA 1.091 57.443 56.400 -0.081 0.000 0.824 39 E CB -0.633 29.100 29.700 0.055 0.000 0.756 39 E HN 0.735 nan 8.360 nan 0.000 0.477 40 A N 1.530 124.257 122.820 -0.155 0.000 1.872 40 A HA -0.132 4.174 4.320 -0.023 0.000 0.214 40 A C 2.186 179.666 177.584 -0.173 0.000 1.187 40 A CA 1.015 52.937 52.037 -0.191 0.000 0.614 40 A CB -0.344 18.663 19.000 0.013 0.000 0.826 40 A HN 0.085 nan 8.150 nan 0.000 0.442 41 R N -0.890 119.552 120.500 -0.097 0.000 2.091 41 R HA -0.146 4.180 4.340 -0.023 0.000 0.238 41 R C 2.487 178.726 176.300 -0.101 0.000 1.136 41 R CA 1.646 57.701 56.100 -0.075 0.000 0.959 41 R CB -0.317 29.956 30.300 -0.044 0.000 0.856 41 R HN 0.536 nan 8.270 nan 0.000 0.437 42 R N 0.474 120.899 120.500 -0.126 0.000 2.081 42 R HA -0.085 4.241 4.340 -0.023 0.000 0.235 42 R C 1.814 178.022 176.300 -0.153 0.000 1.131 42 R CA 1.628 57.654 56.100 -0.122 0.000 0.960 42 R CB -0.094 30.138 30.300 -0.114 0.000 0.856 42 R HN 0.212 nan 8.270 nan 0.000 0.436 43 A N -0.125 122.537 122.820 -0.264 0.000 2.275 43 A HA 0.050 4.356 4.320 -0.023 0.000 0.212 43 A C 1.842 179.327 177.584 -0.165 0.000 1.201 43 A CA 0.052 51.937 52.037 -0.254 0.000 0.843 43 A CB -0.195 18.509 19.000 -0.493 0.000 0.873 43 A HN 0.305 nan 8.150 nan 0.000 0.492 44 R N 0.733 121.150 120.500 -0.138 0.000 2.052 44 R HA -0.075 4.251 4.340 -0.023 0.000 0.224 44 R C 2.351 178.614 176.300 -0.062 0.000 1.149 44 R CA 1.221 57.271 56.100 -0.084 0.000 0.962 44 R CB -0.301 29.961 30.300 -0.064 0.000 0.856 44 R HN 0.544 nan 8.270 nan 0.000 0.433 45 R N -0.076 120.389 120.500 -0.058 0.000 2.148 45 R HA -0.090 4.236 4.340 -0.023 0.000 0.227 45 R C 1.810 178.084 176.300 -0.043 0.000 1.103 45 R CA 1.620 57.694 56.100 -0.043 0.000 0.983 45 R CB -0.356 29.921 30.300 -0.038 0.000 0.874 45 R HN 0.169 nan 8.270 nan 0.000 0.451 46 E N 1.083 121.251 120.200 -0.054 0.000 2.204 46 E HA -0.074 4.262 4.350 -0.023 0.000 0.195 46 E C 0.890 177.464 176.600 -0.043 0.000 0.990 46 E CA 1.540 57.911 56.400 -0.047 0.000 0.821 46 E CB -0.295 29.372 29.700 -0.055 0.000 0.750 46 E HN 0.622 nan 8.360 nan 0.000 0.477 47 G N 0.725 109.496 108.800 -0.049 0.000 2.204 47 G HA2 -0.294 3.652 3.960 -0.023 0.000 0.244 47 G HA3 -0.294 3.652 3.960 -0.023 0.000 0.244 47 G C -0.163 174.705 174.900 -0.053 0.000 1.062 47 G CA 0.210 45.281 45.100 -0.048 0.000 0.798 47 G HN 0.310 nan 8.290 nan 0.000 0.496 48 N N 0.327 118.996 118.700 -0.052 0.000 2.415 48 N HA 0.333 5.060 4.740 -0.023 0.000 0.246 48 N C 1.271 176.750 175.510 -0.050 0.000 1.078 48 N CA -0.249 52.778 53.050 -0.038 0.000 0.942 48 N CB 0.583 39.065 38.487 -0.010 0.000 1.140 48 N HN 0.458 nan 8.380 nan 0.000 0.501 49 K N 1.550 121.896 120.400 -0.089 0.000 2.379 49 K HA 0.053 4.359 4.320 -0.023 0.000 0.194 49 K C 1.049 177.552 176.600 -0.162 0.000 1.031 49 K CA 0.464 56.659 56.287 -0.154 0.000 1.037 49 K CB 0.536 32.902 32.500 -0.223 0.000 0.824 49 K HN 0.469 nan 8.250 nan 0.000 0.516 50 V N -3.960 115.898 119.914 -0.094 0.000 3.253 50 V HA 0.348 4.454 4.120 -0.023 0.000 0.320 50 V C 1.077 177.154 176.094 -0.029 0.000 1.442 50 V CA 0.065 62.320 62.300 -0.074 0.000 1.097 50 V CB 0.542 32.328 31.823 -0.063 0.000 1.008 50 V HN 0.089 nan 8.190 nan 0.000 0.463 51 G N 0.346 109.152 108.800 0.010 0.000 2.880 51 G HA2 0.409 4.355 3.960 -0.023 0.000 0.209 51 G HA3 0.409 4.355 3.960 -0.023 0.000 0.209 51 G C 1.364 176.147 174.900 -0.195 0.000 1.157 51 G CA 0.422 45.523 45.100 0.002 0.000 0.779 51 G HN 1.573 nan 8.290 nan 0.000 0.539 52 G N -0.382 108.339 108.800 -0.133 0.000 2.175 52 G HA2 -0.251 3.695 3.960 -0.023 0.000 0.244 52 G HA3 -0.251 3.695 3.960 -0.023 0.000 0.244 52 G C 0.253 175.046 174.900 -0.177 0.000 0.982 52 G CA 0.043 45.053 45.100 -0.150 0.000 0.641 52 G HN 0.620 nan 8.290 nan 0.000 0.527 53 H N 1.550 120.605 119.070 -0.024 0.000 2.848 53 H HA 0.283 4.824 4.556 -0.026 0.000 0.317 53 H C -2.104 173.212 175.328 -0.020 0.000 1.046 53 H CA -0.949 55.089 56.048 -0.018 0.000 1.470 53 H CB 0.705 30.452 29.762 -0.024 0.000 1.483 53 H HN 0.182 nan 8.280 nan 0.000 0.548 54 P HA -0.110 nan 4.420 nan 0.000 0.267 54 P C 1.329 178.680 177.300 0.086 0.000 1.200 54 P CA -0.049 63.105 63.100 0.090 0.000 0.772 54 P CB 0.798 32.548 31.700 0.083 0.000 0.855 55 V N 0.038 120.007 119.914 0.092 0.000 2.970 55 V HA -0.007 4.099 4.120 -0.023 0.000 0.260 55 V C 0.625 176.767 176.094 0.081 0.000 1.100 55 V CA 1.674 64.024 62.300 0.083 0.000 1.122 55 V CB -1.046 30.860 31.823 0.137 0.000 0.721 55 V HN 0.675 nan 8.190 nan 0.000 0.483 56 S N 0.119 115.874 115.700 0.092 0.000 2.672 56 S HA 0.452 4.908 4.470 -0.023 0.000 0.271 56 S C 0.515 175.161 174.600 0.076 0.000 1.171 56 S CA -0.378 57.864 58.200 0.071 0.000 0.817 56 S CB 1.475 64.710 63.200 0.058 0.000 1.150 56 S HN 0.546 nan 8.310 nan 0.000 0.478 57 R N -0.088 120.450 120.500 0.063 0.000 2.313 57 R HA 0.241 4.567 4.340 -0.023 0.000 0.199 57 R C 1.515 177.870 176.300 0.091 0.000 0.958 57 R CA 0.858 56.997 56.100 0.065 0.000 1.047 57 R CB -0.973 29.357 30.300 0.050 0.000 0.955 57 R HN 0.711 nan 8.270 nan 0.000 0.481 58 G N 0.748 109.618 108.800 0.118 0.000 2.443 58 G HA2 -0.202 3.745 3.960 -0.023 0.000 0.219 58 G HA3 -0.202 3.745 3.960 -0.023 0.000 0.219 58 G C 1.126 176.252 174.900 0.376 0.000 1.131 58 G CA 0.970 46.207 45.100 0.228 0.000 0.775 58 G HN 0.302 nan 8.290 nan 0.000 0.547 59 T N 1.775 116.466 114.554 0.229 0.000 2.684 59 T HA -0.088 4.249 4.350 -0.023 0.000 0.267 59 T C 2.825 177.430 174.700 -0.157 0.000 1.036 59 T CA 1.640 63.775 62.100 0.058 0.000 1.148 59 T CB -0.405 68.475 68.868 0.020 0.000 0.863 59 T HN 0.374 nan 8.240 nan 0.000 0.436 60 A N 1.656 124.441 122.820 -0.057 0.000 1.933 60 A HA -0.145 4.161 4.320 -0.023 0.000 0.218 60 A C 2.273 179.858 177.584 0.001 0.000 1.175 60 A CA 1.531 53.537 52.037 -0.053 0.000 0.628 60 A CB -0.420 18.583 19.000 0.006 0.000 0.814 60 A HN 0.452 nan 8.150 nan 0.000 0.444 61 K N -1.018 119.410 120.400 0.048 0.000 2.002 61 K HA -0.121 4.185 4.320 -0.023 0.000 0.209 61 K C 1.921 178.511 176.600 -0.016 0.000 1.048 61 K CA 1.423 57.738 56.287 0.047 0.000 0.930 61 K CB -0.443 32.119 32.500 0.105 0.000 0.714 61 K HN 0.384 nan 8.250 nan 0.000 0.438 62 L N 1.757 122.908 121.223 -0.120 0.000 2.083 62 L HA -0.138 4.188 4.340 -0.023 0.000 0.209 62 L C 2.385 179.209 176.870 -0.077 0.000 1.083 62 L CA 1.529 56.174 54.840 -0.325 0.000 0.752 62 L CB -0.402 41.252 42.059 -0.675 0.000 0.899 62 L HN 0.085 nan 8.230 nan 0.000 0.433 63 R N -1.331 119.052 120.500 -0.195 0.000 2.081 63 R HA -0.257 4.069 4.340 -0.023 0.000 0.235 63 R C 2.231 178.568 176.300 0.062 0.000 1.131 63 R CA 1.945 57.979 56.100 -0.110 0.000 0.960 63 R CB -0.994 29.113 30.300 -0.321 0.000 0.856 63 R HN 0.586 nan 8.270 nan 0.000 0.436 64 W N 1.301 122.558 121.300 -0.072 0.000 2.321 64 W HA -0.215 4.430 4.660 -0.026 0.000 0.306 64 W C 1.885 178.425 176.519 0.036 0.000 1.217 64 W CA 1.611 58.948 57.345 -0.014 0.000 1.257 64 W CB -0.296 29.157 29.460 -0.011 0.000 1.145 64 W HN 0.060 nan 8.180 nan 0.000 0.509 65 L N -0.996 120.410 121.223 0.305 0.000 2.044 65 L HA -0.211 4.115 4.340 -0.023 0.000 0.205 65 L C 2.310 179.215 176.870 0.059 0.000 1.075 65 L CA 1.072 56.071 54.840 0.266 0.000 0.747 65 L CB -1.269 40.879 42.059 0.148 0.000 0.903 65 L HN -0.202 nan 8.230 nan 0.000 0.435 66 V N -0.170 119.753 119.914 0.016 0.000 2.407 66 V HA -0.288 3.818 4.120 -0.023 0.000 0.248 66 V C 2.335 178.372 176.094 -0.096 0.000 1.055 66 V CA 1.754 64.035 62.300 -0.030 0.000 1.049 66 V CB -0.492 31.353 31.823 0.036 0.000 0.662 66 V HN 0.449 nan 8.190 nan 0.000 0.455 67 E N -0.156 119.976 120.200 -0.112 0.000 2.204 67 E HA -0.175 4.161 4.350 -0.023 0.000 0.195 67 E C 1.938 178.362 176.600 -0.293 0.000 0.990 67 E CA 0.831 57.123 56.400 -0.181 0.000 0.821 67 E CB -0.057 29.525 29.700 -0.196 0.000 0.750 67 E HN 0.559 nan 8.360 nan 0.000 0.477 68 R N 0.146 120.398 120.500 -0.413 0.000 2.426 68 R HA 0.223 4.549 4.340 -0.023 0.000 0.263 68 R C -0.028 175.870 176.300 -0.669 0.000 0.961 68 R CA -0.137 55.593 56.100 -0.618 0.000 1.086 68 R CB 0.278 30.047 30.300 -0.886 0.000 1.186 68 R HN 0.029 nan 8.270 nan 0.000 0.537 69 R N -0.612 119.660 120.500 -0.380 0.000 3.826 69 R HA -0.223 4.103 4.340 -0.023 0.000 0.295 69 R C -0.051 176.100 176.300 -0.248 0.000 1.200 69 R CA 0.714 56.648 56.100 -0.278 0.000 0.818 69 R CB -1.930 28.220 30.300 -0.250 0.000 1.216 69 R HN 0.220 nan 8.270 nan 0.000 0.513 70 F N -0.432 119.445 119.950 -0.121 0.000 2.365 70 F HA 0.033 4.545 4.527 -0.025 0.000 0.300 70 F C 1.434 177.140 175.800 -0.157 0.000 1.090 70 F CA 1.042 58.982 58.000 -0.101 0.000 1.408 70 F CB 0.299 39.279 39.000 -0.032 0.000 1.060 70 F HN 0.038 nan 8.300 nan 0.000 0.534 71 V N -0.132 119.774 119.914 -0.012 0.000 3.000 71 V HA 0.403 4.509 4.120 -0.023 0.000 0.300 71 V C -1.579 174.440 176.094 -0.124 0.000 1.251 71 V CA -0.603 61.627 62.300 -0.116 0.000 0.972 71 V CB 2.276 34.011 31.823 -0.148 0.000 1.065 71 V HN 0.048 nan 8.190 nan 0.000 0.431 72 Q N 6.170 125.890 119.800 -0.133 0.000 2.616 72 Q HA 0.384 4.710 4.340 -0.023 0.000 0.250 72 Q C -2.721 173.206 176.000 -0.121 0.000 0.991 72 Q CA -1.777 53.952 55.803 -0.125 0.000 0.707 72 Q CB 1.907 30.579 28.738 -0.110 0.000 1.247 72 Q HN 0.532 nan 8.270 nan 0.000 0.491 73 P HA 0.109 nan 4.420 nan 0.000 0.265 73 P C -0.645 176.595 177.300 -0.100 0.000 1.187 73 P CA 0.419 63.444 63.100 -0.124 0.000 0.766 73 P CB 0.687 32.291 31.700 -0.160 0.000 0.820 74 I N 0.583 121.109 120.570 -0.074 0.000 2.908 74 I HA 0.527 4.683 4.170 -0.023 0.000 0.300 74 I C 0.552 176.644 176.117 -0.041 0.000 1.385 74 I CA -0.086 61.179 61.300 -0.058 0.000 1.004 74 I CB 1.692 39.662 38.000 -0.050 0.000 1.309 74 I HN 0.681 nan 8.210 nan 0.000 0.449 75 G N 4.948 113.726 108.800 -0.036 0.000 2.596 75 G HA2 -0.339 3.607 3.960 -0.023 0.000 0.295 75 G HA3 -0.339 3.607 3.960 -0.023 0.000 0.295 75 G C -0.189 174.696 174.900 -0.025 0.000 1.240 75 G CA 0.542 45.627 45.100 -0.025 0.000 0.985 75 G HN 0.870 nan 8.290 nan 0.000 0.555 76 K N 0.269 120.664 120.400 -0.008 0.000 2.310 76 K HA 0.492 4.798 4.320 -0.023 0.000 0.290 76 K C -0.045 176.558 176.600 0.004 0.000 1.077 76 K CA -0.517 55.769 56.287 -0.002 0.000 0.922 76 K CB 0.542 33.054 32.500 0.019 0.000 1.057 76 K HN 0.422 nan 8.250 nan 0.000 0.479 77 V N 5.295 125.200 119.914 -0.016 0.000 2.432 77 V HA 0.187 4.293 4.120 -0.023 0.000 0.275 77 V C -0.121 175.967 176.094 -0.011 0.000 1.043 77 V CA -0.826 61.466 62.300 -0.014 0.000 0.925 77 V CB 1.396 33.197 31.823 -0.037 0.000 0.985 77 V HN 0.481 nan 8.190 nan 0.000 0.466 78 V N 3.956 123.878 119.914 0.013 0.000 2.398 78 V HA 0.396 4.502 4.120 -0.023 0.000 0.286 78 V C -0.396 175.668 176.094 -0.049 0.000 1.026 78 V CA -0.388 61.905 62.300 -0.012 0.000 0.868 78 V CB 1.868 33.736 31.823 0.076 0.000 0.982 78 V HN 0.930 nan 8.190 nan 0.000 0.443 79 D N 4.959 125.308 120.400 -0.084 0.000 2.461 79 D HA 0.384 5.010 4.640 -0.023 0.000 0.240 79 D C -0.539 175.701 176.300 -0.099 0.000 1.094 79 D CA -0.238 53.744 54.000 -0.029 0.000 0.868 79 D CB 0.892 41.698 40.800 0.009 0.000 1.062 79 D HN 0.363 nan 8.370 nan 0.000 0.530 80 L N 2.908 124.048 121.223 -0.139 0.000 2.290 80 L HA 0.491 4.817 4.340 -0.023 0.000 0.284 80 L C 1.395 178.166 176.870 -0.166 0.000 1.078 80 L CA -0.554 54.161 54.840 -0.209 0.000 0.815 80 L CB 1.406 43.230 42.059 -0.393 0.000 1.162 80 L HN 0.720 nan 8.230 nan 0.000 0.435 81 G N 2.057 110.773 108.800 -0.140 0.000 2.289 81 G HA2 -0.274 3.672 3.960 -0.023 0.000 0.280 81 G HA3 -0.274 3.672 3.960 -0.023 0.000 0.280 81 G C 0.845 175.657 174.900 -0.147 0.000 1.089 81 G CA 0.150 45.171 45.100 -0.132 0.000 0.939 81 G HN 0.995 nan 8.290 nan 0.000 0.499 82 C N -1.056 118.180 119.300 -0.107 0.000 2.419 82 C HA 0.434 4.880 4.460 -0.023 0.000 0.283 82 C C 2.762 177.692 174.990 -0.100 0.000 1.373 82 C CA 0.712 59.663 59.018 -0.111 0.000 1.781 82 C CB -1.287 26.396 27.740 -0.096 0.000 1.886 82 C HN 2.481 nan 8.230 nan 0.000 0.520 83 G N 1.464 110.225 108.800 -0.065 0.000 2.634 83 G HA2 -0.352 3.594 3.960 -0.023 0.000 0.309 83 G HA3 -0.352 3.594 3.960 -0.023 0.000 0.309 83 G C 0.965 175.867 174.900 0.004 0.000 1.265 83 G CA 0.794 45.877 45.100 -0.028 0.000 0.998 83 G HN 0.592 nan 8.290 nan 0.000 0.551 84 R N 1.696 122.211 120.500 0.025 0.000 2.193 84 R HA 0.204 4.530 4.340 -0.023 0.000 0.229 84 R C 2.046 178.426 176.300 0.133 0.000 1.110 84 R CA 1.450 57.596 56.100 0.076 0.000 0.988 84 R CB -0.279 30.068 30.300 0.078 0.000 0.871 84 R HN 2.035 nan 8.270 nan 0.000 0.458 85 G N -0.987 107.865 108.800 0.086 0.000 2.148 85 G HA2 -0.173 3.773 3.960 -0.023 0.000 0.157 85 G HA3 -0.173 3.773 3.960 -0.023 0.000 0.157 85 G C 0.758 175.783 174.900 0.207 0.000 1.012 85 G CA -0.092 45.044 45.100 0.060 0.000 0.677 85 G HN 0.422 nan 8.290 nan 0.000 0.506 86 G N -0.040 108.894 108.800 0.222 0.000 2.440 86 G HA2 -0.129 3.817 3.960 -0.023 0.000 0.218 86 G HA3 -0.129 3.817 3.960 -0.023 0.000 0.218 86 G C 1.458 176.640 174.900 0.470 0.000 1.154 86 G CA 1.769 47.059 45.100 0.316 0.000 0.767 86 G HN 0.427 nan 8.290 nan 0.000 0.552 87 W N 1.130 122.501 121.300 0.118 0.000 2.409 87 W HA 0.155 4.792 4.660 -0.038 0.000 0.299 87 W C 2.975 179.549 176.519 0.093 0.000 1.203 87 W CA 0.658 58.081 57.345 0.130 0.000 1.298 87 W CB -1.030 28.471 29.460 0.068 0.000 1.127 87 W HN 0.157 nan 8.180 nan 0.000 0.528 88 S N -0.337 115.499 115.700 0.226 0.000 2.353 88 S HA -0.239 4.217 4.470 -0.023 0.000 0.222 88 S C 1.678 176.284 174.600 0.010 0.000 1.035 88 S CA 1.698 59.901 58.200 0.005 0.000 1.025 88 S CB -0.892 62.188 63.200 -0.200 0.000 0.902 88 S HN 0.181 nan 8.310 nan 0.000 0.440 89 Y N -0.085 120.316 120.300 0.168 0.000 2.274 89 Y HA -0.109 4.446 4.550 0.009 0.000 0.290 89 Y C 2.272 178.292 175.900 0.200 0.000 1.145 89 Y CA 0.733 58.934 58.100 0.168 0.000 1.203 89 Y CB -0.746 37.816 38.460 0.170 0.000 0.984 89 Y HN 0.343 nan 8.280 nan 0.000 0.533 90 Y N 0.158 120.598 120.300 0.233 0.000 2.153 90 Y HA -0.128 4.406 4.550 -0.027 0.000 0.289 90 Y C 2.456 178.401 175.900 0.076 0.000 1.127 90 Y CA 0.983 59.168 58.100 0.141 0.000 1.131 90 Y CB -0.955 37.569 38.460 0.108 0.000 0.995 90 Y HN 0.010 nan 8.280 nan 0.000 0.505 91 A N 0.717 123.486 122.820 -0.085 0.000 1.948 91 A HA -0.202 4.104 4.320 -0.023 0.000 0.220 91 A C 2.391 179.894 177.584 -0.136 0.000 1.177 91 A CA 2.228 54.150 52.037 -0.192 0.000 0.636 91 A CB -1.522 17.422 19.000 -0.092 0.000 0.815 91 A HN 0.617 nan 8.150 nan 0.000 0.449 92 A N -0.537 122.257 122.820 -0.044 0.000 2.121 92 A HA 0.015 4.321 4.320 -0.023 0.000 0.218 92 A C 2.210 179.753 177.584 -0.068 0.000 1.154 92 A CA 2.013 54.023 52.037 -0.046 0.000 0.679 92 A CB -1.101 17.907 19.000 0.014 0.000 0.795 92 A HN 0.815 nan 8.150 nan 0.000 0.458 93 T N -2.825 111.721 114.554 -0.013 0.000 3.085 93 T HA 0.256 4.592 4.350 -0.023 0.000 0.263 93 T C 0.676 175.414 174.700 0.064 0.000 1.127 93 T CA 0.206 62.356 62.100 0.083 0.000 1.103 93 T CB -0.433 68.554 68.868 0.199 0.000 0.921 93 T HN 0.338 nan 8.240 nan 0.000 0.510 94 M N 1.935 121.497 119.600 -0.063 0.000 2.209 94 M HA 0.388 4.854 4.480 -0.023 0.000 0.355 94 M C 1.318 177.590 176.300 -0.047 0.000 1.171 94 M CA -0.814 54.441 55.300 -0.075 0.000 1.069 94 M CB 1.983 34.478 32.600 -0.175 0.000 1.622 94 M HN 0.058 nan 8.290 nan 0.000 0.459 95 K N 1.257 121.649 120.400 -0.014 0.000 2.209 95 K HA -0.118 4.188 4.320 -0.023 0.000 0.204 95 K C 0.885 177.464 176.600 -0.034 0.000 1.048 95 K CA 1.732 58.016 56.287 -0.006 0.000 0.940 95 K CB -0.149 32.356 32.500 0.009 0.000 0.729 95 K HN 0.492 nan 8.250 nan 0.000 0.451 96 N N 0.554 119.224 118.700 -0.050 0.000 2.446 96 N HA 0.011 4.737 4.740 -0.023 0.000 0.179 96 N C -0.502 174.972 175.510 -0.059 0.000 1.054 96 N CA 0.334 53.352 53.050 -0.053 0.000 0.905 96 N CB 0.208 38.660 38.487 -0.058 0.000 0.973 96 N HN 0.023 nan 8.380 nan 0.000 0.448 97 V N 2.118 121.989 119.914 -0.072 0.000 2.530 97 V HA 0.089 4.195 4.120 -0.023 0.000 0.282 97 V C 1.022 177.073 176.094 -0.073 0.000 1.048 97 V CA -0.052 62.202 62.300 -0.076 0.000 0.997 97 V CB 1.736 33.502 31.823 -0.095 0.000 0.987 97 V HN 0.133 nan 8.190 nan 0.000 0.477 98 Q N 2.754 122.516 119.800 -0.064 0.000 2.402 98 Q HA 0.293 4.619 4.340 -0.023 0.000 0.231 98 Q C 0.447 176.404 176.000 -0.072 0.000 0.888 98 Q CA 0.281 56.046 55.803 -0.064 0.000 0.938 98 Q CB 1.471 30.181 28.738 -0.048 0.000 1.086 98 Q HN 0.862 nan 8.270 nan 0.000 0.543 99 E N -0.028 120.132 120.200 -0.066 0.000 2.354 99 E HA 0.404 4.740 4.350 -0.023 0.000 0.283 99 E C -1.724 174.834 176.600 -0.070 0.000 0.938 99 E CA -0.344 56.015 56.400 -0.069 0.000 0.777 99 E CB 2.355 32.025 29.700 -0.051 0.000 1.222 99 E HN -0.188 nan 8.360 nan 0.000 0.423 100 V N 3.606 123.468 119.914 -0.087 0.000 2.444 100 V HA 0.526 4.632 4.120 -0.023 0.000 0.294 100 V C -0.502 175.513 176.094 -0.131 0.000 1.022 100 V CA -0.724 61.517 62.300 -0.098 0.000 0.850 100 V CB 1.471 33.232 31.823 -0.104 0.000 0.992 100 V HN 0.574 nan 8.190 nan 0.000 0.426 101 R N 3.568 123.978 120.500 -0.150 0.000 2.393 101 R HA 0.735 5.061 4.340 -0.023 0.000 0.315 101 R C -0.136 175.936 176.300 -0.380 0.000 0.952 101 R CA -0.105 55.838 56.100 -0.262 0.000 0.842 101 R CB 1.485 31.655 30.300 -0.218 0.000 1.163 101 R HN 0.832 nan 8.270 nan 0.000 0.450 102 G N 3.080 111.607 108.800 -0.455 0.000 2.452 102 G HA2 0.539 4.485 3.960 -0.023 0.000 0.324 102 G HA3 0.539 4.485 3.960 -0.023 0.000 0.324 102 G C -1.640 172.920 174.900 -0.565 0.000 1.214 102 G CA -0.319 44.539 45.100 -0.403 0.000 0.947 102 G HN 0.434 nan 8.290 nan 0.000 0.478 103 Y N -0.086 120.162 120.300 -0.087 0.000 2.425 103 Y HA 0.742 5.302 4.550 0.016 0.000 0.344 103 Y C 0.520 176.365 175.900 -0.092 0.000 0.969 103 Y CA -0.812 57.243 58.100 -0.076 0.000 1.052 103 Y CB 2.971 41.381 38.460 -0.083 0.000 1.215 103 Y HN 0.598 nan 8.280 nan 0.000 0.451 104 T N 1.353 115.971 114.554 0.107 0.000 2.868 104 T HA 0.239 4.575 4.350 -0.023 0.000 0.306 104 T C 0.489 175.212 174.700 0.039 0.000 1.224 104 T CA -0.745 61.378 62.100 0.037 0.000 1.012 104 T CB 1.810 70.687 68.868 0.016 0.000 1.221 104 T HN 0.771 nan 8.240 nan 0.000 0.499 105 K N 1.440 121.847 120.400 0.011 0.000 2.067 105 K HA 0.301 4.607 4.320 -0.023 0.000 0.203 105 K C 1.190 177.776 176.600 -0.025 0.000 1.048 105 K CA 1.389 57.661 56.287 -0.026 0.000 0.954 105 K CB -0.754 31.684 32.500 -0.102 0.000 0.737 105 K HN 0.965 nan 8.250 nan 0.000 0.444 106 G N -0.006 108.802 108.800 0.014 0.000 2.601 106 G HA2 -0.066 3.880 3.960 -0.023 0.000 0.261 106 G HA3 -0.066 3.880 3.960 -0.023 0.000 0.261 106 G C 0.374 175.286 174.900 0.019 0.000 1.289 106 G CA -0.132 44.997 45.100 0.049 0.000 0.920 106 G HN 0.984 nan 8.290 nan 0.000 0.571 107 G N -1.706 107.118 108.800 0.039 0.000 2.782 107 G HA2 0.234 4.180 3.960 -0.023 0.000 0.228 107 G HA3 0.234 4.180 3.960 -0.023 0.000 0.228 107 G C -2.057 172.895 174.900 0.086 0.000 1.372 107 G CA 0.354 45.475 45.100 0.035 0.000 0.862 107 G HN 1.410 nan 8.290 nan 0.000 0.547 108 P HA 0.338 nan 4.420 nan 0.000 0.261 108 P C 1.088 178.506 177.300 0.196 0.000 1.183 108 P CA 2.214 65.376 63.100 0.104 0.000 0.761 108 P CB 0.377 32.121 31.700 0.072 0.000 0.785 109 G N 1.459 110.340 108.800 0.136 0.000 2.184 109 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.264 109 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.264 109 G C -0.039 174.848 174.900 -0.020 0.000 0.975 109 G CA 0.071 45.218 45.100 0.078 0.000 0.642 109 G HN 0.672 nan 8.290 nan 0.000 0.536 110 H N -0.085 118.997 119.070 0.021 0.000 2.690 110 H HA 0.636 5.177 4.556 -0.025 0.000 0.368 110 H C -0.291 175.047 175.328 0.016 0.000 1.150 110 H CA -0.797 55.263 56.048 0.019 0.000 1.174 110 H CB 1.235 31.010 29.762 0.022 0.000 1.684 110 H HN 0.262 nan 8.280 nan 0.000 0.538 111 E N 1.394 121.660 120.200 0.110 0.000 2.366 111 E HA 0.199 4.535 4.350 -0.023 0.000 0.266 111 E C -0.252 176.392 176.600 0.073 0.000 1.051 111 E CA -0.333 56.107 56.400 0.067 0.000 0.884 111 E CB 0.802 30.523 29.700 0.035 0.000 1.006 111 E HN 0.439 nan 8.360 nan 0.000 0.417 112 E N 2.545 122.780 120.200 0.060 0.000 2.235 112 E HA 0.341 4.677 4.350 -0.023 0.000 0.265 112 E C -2.335 174.297 176.600 0.054 0.000 0.940 112 E CA -2.384 54.048 56.400 0.054 0.000 0.819 112 E CB 0.873 30.605 29.700 0.052 0.000 1.206 112 E HN 0.231 nan 8.360 nan 0.000 0.409 113 P HA -0.013 nan 4.420 nan 0.000 0.262 113 P C -0.648 176.712 177.300 0.101 0.000 1.199 113 P CA 0.692 63.831 63.100 0.066 0.000 0.763 113 P CB 0.311 32.034 31.700 0.038 0.000 0.790 114 M N 3.787 123.477 119.600 0.149 0.000 2.277 114 M HA 0.245 4.712 4.480 -0.023 0.000 0.350 114 M C -0.345 176.081 176.300 0.209 0.000 1.180 114 M CA -0.620 54.764 55.300 0.139 0.000 1.103 114 M CB 0.549 33.218 32.600 0.116 0.000 1.577 114 M HN 0.157 nan 8.290 nan 0.000 0.459 115 L N 5.505 126.795 121.223 0.112 0.000 2.278 115 L HA 0.357 4.683 4.340 -0.023 0.000 0.287 115 L C -0.376 176.445 176.870 -0.082 0.000 1.072 115 L CA -0.205 54.690 54.840 0.091 0.000 0.819 115 L CB 0.477 42.552 42.059 0.026 0.000 1.176 115 L HN 0.625 nan 8.230 nan 0.000 0.435 116 M N 2.682 122.140 119.600 -0.238 0.000 2.619 116 M HA 0.319 4.785 4.480 -0.023 0.000 0.297 116 M C -0.505 175.447 176.300 -0.580 0.000 1.229 116 M CA -0.373 54.630 55.300 -0.495 0.000 0.860 116 M CB 2.180 34.324 32.600 -0.760 0.000 1.741 116 M HN 0.479 nan 8.290 nan 0.000 0.462 117 Q N 0.861 120.305 119.800 -0.593 0.000 2.490 117 Q HA 0.258 4.584 4.340 -0.023 0.000 0.397 117 Q C -0.107 175.722 176.000 -0.286 0.000 0.937 117 Q CA -0.372 54.913 55.803 -0.864 0.000 1.108 117 Q CB 0.663 28.827 28.738 -0.956 0.000 1.336 117 Q HN 0.774 nan 8.270 nan 0.000 0.410 118 S N -0.806 114.829 115.700 -0.110 0.000 2.624 118 S HA 0.157 4.613 4.470 -0.023 0.000 0.263 118 S C -0.147 174.642 174.600 0.315 0.000 1.287 118 S CA -0.716 57.535 58.200 0.084 0.000 0.990 118 S CB 0.588 63.810 63.200 0.036 0.000 0.950 118 S HN 0.373 nan 8.310 nan 0.000 0.561 119 Y N 1.520 121.922 120.300 0.169 0.000 2.721 119 Y HA 0.351 4.901 4.550 0.000 0.000 0.329 119 Y C 1.471 177.484 175.900 0.188 0.000 1.211 119 Y CA 0.855 59.059 58.100 0.174 0.000 1.512 119 Y CB -0.552 37.968 38.460 0.100 0.000 1.249 119 Y HN 1.274 nan 8.280 nan 0.000 0.549 120 G N 6.118 114.644 108.800 -0.458 0.000 2.143 120 G HA2 -0.320 3.626 3.960 -0.023 0.000 0.248 120 G HA3 -0.320 3.626 3.960 -0.023 0.000 0.248 120 G C 0.919 175.743 174.900 -0.126 0.000 0.991 120 G CA 0.440 45.277 45.100 -0.438 0.000 0.689 120 G HN 1.054 nan 8.290 nan 0.000 0.522 121 W N 1.729 123.023 121.300 -0.009 0.000 2.364 121 W HA -0.163 4.455 4.660 -0.070 0.000 0.281 121 W C 1.485 178.048 176.519 0.072 0.000 1.219 121 W CA 1.249 58.675 57.345 0.135 0.000 1.220 121 W CB -1.140 28.415 29.460 0.158 0.000 1.127 121 W HN 0.508 nan 8.180 nan 0.000 0.556 122 N N 3.050 121.179 118.700 -0.951 0.000 2.520 122 N HA -0.191 4.535 4.740 -0.023 0.000 0.185 122 N C 1.445 176.709 175.510 -0.410 0.000 1.068 122 N CA 1.687 54.166 53.050 -0.951 0.000 0.911 122 N CB -1.118 36.742 38.487 -1.046 0.000 0.961 122 N HN 0.596 nan 8.380 nan 0.000 0.446 123 I N -2.750 117.659 120.570 -0.268 0.000 3.928 123 I HA 0.286 4.442 4.170 -0.023 0.000 0.335 123 I C -0.404 175.641 176.117 -0.121 0.000 1.325 123 I CA -0.482 60.713 61.300 -0.174 0.000 1.107 123 I CB 0.301 38.204 38.000 -0.161 0.000 1.014 123 I HN -0.272 nan 8.210 nan 0.000 0.400 124 V N 1.447 121.306 119.914 -0.091 0.000 2.407 124 V HA 0.368 4.474 4.120 -0.023 0.000 0.278 124 V C 0.111 176.158 176.094 -0.077 0.000 1.037 124 V CA -0.024 62.218 62.300 -0.097 0.000 0.900 124 V CB 1.179 32.926 31.823 -0.128 0.000 0.983 124 V HN 0.334 nan 8.190 nan 0.000 0.459 125 T N 6.813 121.300 114.554 -0.112 0.000 2.892 125 T HA 0.554 4.890 4.350 -0.023 0.000 0.311 125 T C -0.350 174.255 174.700 -0.159 0.000 1.033 125 T CA -0.273 61.770 62.100 -0.095 0.000 0.991 125 T CB 0.751 69.570 68.868 -0.081 0.000 0.981 125 T HN 0.477 nan 8.240 nan 0.000 0.457 126 M N 3.327 122.852 119.600 -0.125 0.000 2.294 126 M HA 0.472 4.938 4.480 -0.023 0.000 0.335 126 M C -0.204 176.056 176.300 -0.067 0.000 1.079 126 M CA -0.722 54.489 55.300 -0.147 0.000 0.982 126 M CB 1.786 34.311 32.600 -0.125 0.000 1.651 126 M HN 0.175 nan 8.290 nan 0.000 0.437 127 K N 1.776 122.146 120.400 -0.049 0.000 2.323 127 K HA 0.500 4.806 4.320 -0.023 0.000 0.259 127 K C -0.797 175.867 176.600 0.108 0.000 0.947 127 K CA -0.466 55.865 56.287 0.074 0.000 0.819 127 K CB 2.458 35.069 32.500 0.186 0.000 1.109 127 K HN 0.583 nan 8.250 nan 0.000 0.429 128 S N 0.004 115.751 115.700 0.079 0.000 2.707 128 S HA 0.543 4.999 4.470 -0.023 0.000 0.276 128 S C 0.752 175.392 174.600 0.067 0.000 1.179 128 S CA 0.683 58.924 58.200 0.068 0.000 0.992 128 S CB 0.787 64.017 63.200 0.050 0.000 1.030 128 S HN 0.898 nan 8.310 nan 0.000 0.554 129 G N 0.217 109.044 108.800 0.045 0.000 2.221 129 G HA2 -0.175 3.771 3.960 -0.023 0.000 0.265 129 G HA3 -0.175 3.771 3.960 -0.023 0.000 0.265 129 G C -0.297 174.625 174.900 0.037 0.000 1.041 129 G CA 0.256 45.374 45.100 0.030 0.000 0.807 129 G HN 0.903 nan 8.290 nan 0.000 0.502 130 V N 0.751 120.693 119.914 0.047 0.000 2.349 130 V HA 0.377 4.483 4.120 -0.023 0.000 0.284 130 V C -0.179 175.929 176.094 0.023 0.000 1.014 130 V CA -1.018 61.303 62.300 0.036 0.000 0.826 130 V CB 1.780 33.634 31.823 0.051 0.000 1.009 130 V HN 0.343 nan 8.190 nan 0.000 0.431 131 D N 4.023 124.461 120.400 0.063 0.000 2.374 131 D HA 0.101 4.727 4.640 -0.023 0.000 0.240 131 D C 1.277 177.617 176.300 0.066 0.000 1.229 131 D CA -0.120 53.950 54.000 0.117 0.000 0.895 131 D CB 1.815 42.801 40.800 0.309 0.000 1.046 131 D HN 0.426 nan 8.370 nan 0.000 0.498 132 V N 2.462 122.298 119.914 -0.131 0.000 2.688 132 V HA -0.214 3.892 4.120 -0.023 0.000 0.256 132 V C 1.882 177.875 176.094 -0.170 0.000 1.084 132 V CA 1.060 63.244 62.300 -0.194 0.000 1.103 132 V CB -1.162 30.454 31.823 -0.346 0.000 0.688 132 V HN 0.317 nan 8.190 nan 0.000 0.480 133 F N 0.369 120.250 119.950 -0.116 0.000 2.333 133 F HA 0.033 4.549 4.527 -0.017 0.000 0.300 133 F C 1.768 177.238 175.800 -0.550 0.000 1.083 133 F CA 1.256 59.026 58.000 -0.383 0.000 1.395 133 F CB -0.709 37.899 39.000 -0.652 0.000 1.056 133 F HN 0.275 nan 8.300 nan 0.000 0.529 134 Y N -1.185 119.227 120.300 0.187 0.000 2.612 134 Y HA 0.272 4.807 4.550 -0.025 0.000 0.250 134 Y C 0.512 176.445 175.900 0.055 0.000 1.175 134 Y CA -1.018 57.147 58.100 0.108 0.000 1.205 134 Y CB -0.022 38.489 38.460 0.084 0.000 1.201 134 Y HN -0.315 nan 8.280 nan 0.000 0.532 135 K N 2.750 123.236 120.400 0.143 0.000 2.276 135 K HA 0.329 4.635 4.320 -0.023 0.000 0.285 135 K C -2.832 173.795 176.600 0.046 0.000 1.062 135 K CA -2.164 54.170 56.287 0.078 0.000 0.918 135 K CB 0.475 33.008 32.500 0.055 0.000 1.055 135 K HN -0.119 nan 8.250 nan 0.000 0.477 136 P HA -0.033 nan 4.420 nan 0.000 0.264 136 P C -0.827 176.252 177.300 -0.368 0.000 1.193 136 P CA -0.076 62.936 63.100 -0.147 0.000 0.763 136 P CB 0.654 32.290 31.700 -0.108 0.000 0.810 137 S N 2.245 117.540 115.700 -0.675 0.000 2.576 137 S HA 0.155 4.611 4.470 -0.023 0.000 0.272 137 S C 0.005 174.012 174.600 -0.989 0.000 1.352 137 S CA -0.204 57.078 58.200 -1.529 0.000 1.021 137 S CB 0.517 62.907 63.200 -1.349 0.000 0.887 137 S HN 0.455 nan 8.310 nan 0.000 0.542 138 E N 0.242 119.772 120.200 -1.116 0.000 2.392 138 E HA 0.482 4.818 4.350 -0.023 0.000 0.269 138 E C -0.803 175.726 176.600 -0.118 0.000 0.924 138 E CA -0.849 55.350 56.400 -0.336 0.000 0.784 138 E CB 1.733 31.422 29.700 -0.017 0.000 1.292 138 E HN 0.625 nan 8.360 nan 0.000 0.447 139 I N 2.046 122.605 120.570 -0.019 0.000 2.588 139 I HA 0.110 4.266 4.170 -0.023 0.000 0.283 139 I C 0.234 176.415 176.117 0.108 0.000 1.119 139 I CA 0.513 61.834 61.300 0.036 0.000 1.419 139 I CB 0.482 38.492 38.000 0.017 0.000 1.394 139 I HN 0.477 nan 8.210 nan 0.000 0.562 140 S N 3.281 119.053 115.700 0.120 0.000 2.638 140 S HA 0.408 4.864 4.470 -0.023 0.000 0.274 140 S C -0.281 174.365 174.600 0.078 0.000 1.157 140 S CA -0.856 57.413 58.200 0.115 0.000 0.826 140 S CB 2.160 65.459 63.200 0.165 0.000 1.139 140 S HN 0.559 nan 8.310 nan 0.000 0.474 141 D N 0.764 121.196 120.400 0.054 0.000 2.338 141 D HA 0.186 4.812 4.640 -0.023 0.000 0.208 141 D C -0.157 176.161 176.300 0.030 0.000 0.997 141 D CA 0.957 54.978 54.000 0.035 0.000 0.880 141 D CB 0.378 41.186 40.800 0.015 0.000 0.980 141 D HN 0.621 nan 8.370 nan 0.000 0.509 142 T N 1.378 115.950 114.554 0.029 0.000 2.881 142 T HA 0.405 4.741 4.350 -0.023 0.000 0.291 142 T C -0.838 173.887 174.700 0.042 0.000 0.990 142 T CA -0.568 61.543 62.100 0.019 0.000 0.976 142 T CB 2.260 71.115 68.868 -0.020 0.000 0.970 142 T HN -0.153 nan 8.240 nan 0.000 0.438 143 L N 4.895 126.155 121.223 0.062 0.000 2.280 143 L HA 0.635 4.961 4.340 -0.023 0.000 0.287 143 L C -1.303 175.607 176.870 0.068 0.000 1.023 143 L CA -0.534 54.338 54.840 0.053 0.000 0.819 143 L CB 0.459 42.545 42.059 0.045 0.000 1.212 143 L HN 0.596 nan 8.230 nan 0.000 0.420 144 L N 5.076 126.343 121.223 0.073 0.000 2.346 144 L HA 0.620 4.946 4.340 -0.023 0.000 0.276 144 L C -0.859 176.129 176.870 0.196 0.000 1.006 144 L CA -0.628 54.339 54.840 0.213 0.000 0.817 144 L CB 1.903 44.141 42.059 0.298 0.000 1.272 144 L HN 0.667 nan 8.230 nan 0.000 0.421 145 C N 2.024 121.515 119.300 0.318 0.000 2.599 145 C HA 0.386 4.832 4.460 -0.023 0.000 0.354 145 C C -0.531 174.548 174.990 0.148 0.000 1.092 145 C CA -0.484 58.603 59.018 0.116 0.000 1.280 145 C CB 0.974 28.717 27.740 0.004 0.000 1.829 145 C HN 0.872 nan 8.230 nan 0.000 0.454 146 D N 4.892 125.205 120.400 -0.146 0.000 3.010 146 D HA 0.434 5.060 4.640 -0.023 0.000 0.347 146 D C -0.189 176.003 176.300 -0.179 0.000 1.340 146 D CA 0.086 53.904 54.000 -0.303 0.000 0.858 146 D CB -0.067 40.051 40.800 -1.136 0.000 1.111 146 D HN 0.634 nan 8.370 nan 0.000 0.482 147 I N 0.047 120.567 120.570 -0.082 0.000 2.441 147 I HA 0.712 4.868 4.170 -0.023 0.000 0.295 147 I C 0.401 176.517 176.117 -0.002 0.000 0.994 147 I CA -0.778 60.489 61.300 -0.055 0.000 1.144 147 I CB 2.295 40.246 38.000 -0.081 0.000 1.314 147 I HN 0.173 nan 8.210 nan 0.000 0.445 148 G N 4.723 113.534 108.800 0.019 0.000 1.843 148 G HA2 0.202 4.149 3.960 -0.023 0.000 0.278 148 G HA3 0.202 4.149 3.960 -0.023 0.000 0.278 148 G C -1.243 173.682 174.900 0.042 0.000 1.708 148 G CA -0.855 44.269 45.100 0.040 0.000 0.918 148 G HN 0.731 nan 8.290 nan 0.000 0.661 149 E N 1.333 121.569 120.200 0.060 0.000 2.167 149 E HA 0.600 4.937 4.350 -0.023 0.000 0.284 149 E C 0.797 177.423 176.600 0.045 0.000 1.016 149 E CA -0.499 55.929 56.400 0.048 0.000 0.817 149 E CB 1.292 31.027 29.700 0.059 0.000 1.080 149 E HN 0.525 nan 8.360 nan 0.000 0.397 150 S N 3.051 118.778 115.700 0.045 0.000 2.589 150 S HA 0.319 4.775 4.470 -0.023 0.000 0.265 150 S C 0.099 174.722 174.600 0.039 0.000 1.342 150 S CA -0.589 57.646 58.200 0.058 0.000 1.005 150 S CB 1.252 64.500 63.200 0.079 0.000 0.909 150 S HN 0.626 nan 8.310 nan 0.000 0.555 151 S N 0.486 116.210 115.700 0.040 0.000 2.537 151 S HA 0.534 4.990 4.470 -0.023 0.000 0.270 151 S C -2.442 172.163 174.600 0.009 0.000 1.142 151 S CA -1.389 56.820 58.200 0.015 0.000 0.870 151 S CB 1.655 64.862 63.200 0.013 0.000 1.112 151 S HN 0.546 nan 8.310 nan 0.000 0.466 152 P HA 0.015 nan 4.420 nan 0.000 0.225 152 P C 0.434 177.720 177.300 -0.023 0.000 1.148 152 P CA 0.502 63.574 63.100 -0.047 0.000 0.779 152 P CB -0.062 31.591 31.700 -0.077 0.000 0.780 153 S N -0.495 115.201 115.700 -0.006 0.000 2.416 153 S HA 0.476 4.932 4.470 -0.023 0.000 0.287 153 S C 1.452 176.070 174.600 0.029 0.000 1.139 153 S CA -0.200 58.003 58.200 0.005 0.000 1.058 153 S CB 0.322 63.520 63.200 -0.004 0.000 0.967 153 S HN 0.096 nan 8.310 nan 0.000 0.495 154 A N 4.885 127.740 122.820 0.058 0.000 1.978 154 A HA -0.059 4.247 4.320 -0.023 0.000 0.220 154 A C 1.840 179.433 177.584 0.015 0.000 1.170 154 A CA 1.713 53.804 52.037 0.090 0.000 0.636 154 A CB -0.589 18.523 19.000 0.187 0.000 0.810 154 A HN 0.808 nan 8.150 nan 0.000 0.448 155 E N 0.084 120.289 120.200 0.009 0.000 2.072 155 E HA -0.066 4.270 4.350 -0.023 0.000 0.191 155 E C 1.789 178.375 176.600 -0.024 0.000 0.985 155 E CA 1.012 57.404 56.400 -0.013 0.000 0.801 155 E CB -0.341 29.354 29.700 -0.008 0.000 0.750 155 E HN 0.699 nan 8.360 nan 0.000 0.452 156 I N 0.953 121.515 120.570 -0.014 0.000 2.252 156 I HA -0.243 3.913 4.170 -0.023 0.000 0.245 156 I C 2.044 178.149 176.117 -0.020 0.000 1.102 156 I CA 1.203 62.493 61.300 -0.016 0.000 1.385 156 I CB -0.273 37.722 38.000 -0.008 0.000 1.064 156 I HN 0.146 nan 8.210 nan 0.000 0.414 157 E N 0.508 120.699 120.200 -0.015 0.000 2.110 157 E HA -0.272 4.064 4.350 -0.023 0.000 0.193 157 E C 2.010 178.569 176.600 -0.067 0.000 0.988 157 E CA 1.069 57.454 56.400 -0.024 0.000 0.804 157 E CB -0.099 29.599 29.700 -0.004 0.000 0.745 157 E HN 0.483 nan 8.360 nan 0.000 0.458 158 E N 0.892 121.036 120.200 -0.093 0.000 2.023 158 E HA -0.290 4.046 4.350 -0.023 0.000 0.196 158 E C 2.177 178.730 176.600 -0.078 0.000 1.003 158 E CA 1.357 57.689 56.400 -0.113 0.000 0.809 158 E CB 0.085 29.722 29.700 -0.104 0.000 0.755 158 E HN 0.017 nan 8.360 nan 0.000 0.449 159 Q N 0.546 120.309 119.800 -0.061 0.000 2.084 159 Q HA -0.108 4.218 4.340 -0.023 0.000 0.202 159 Q C 2.094 178.058 176.000 -0.060 0.000 0.978 159 Q CA 1.591 57.359 55.803 -0.058 0.000 0.844 159 Q CB -0.058 28.648 28.738 -0.053 0.000 0.898 159 Q HN 0.204 nan 8.270 nan 0.000 0.426 160 R N -1.225 119.248 120.500 -0.046 0.000 2.081 160 R HA -0.095 4.231 4.340 -0.023 0.000 0.235 160 R C 2.248 178.548 176.300 0.000 0.000 1.131 160 R CA 1.754 57.839 56.100 -0.025 0.000 0.960 160 R CB -0.469 29.834 30.300 0.005 0.000 0.856 160 R HN 0.248 nan 8.270 nan 0.000 0.436 161 T N 1.465 116.006 114.554 -0.022 0.000 2.746 161 T HA -0.076 4.260 4.350 -0.023 0.000 0.267 161 T C 1.860 176.553 174.700 -0.012 0.000 1.039 161 T CA 1.024 63.112 62.100 -0.020 0.000 1.142 161 T CB -0.116 68.709 68.868 -0.071 0.000 0.866 161 T HN 0.117 nan 8.240 nan 0.000 0.444 162 L N 0.416 121.618 121.223 -0.035 0.000 2.093 162 L HA -0.017 4.309 4.340 -0.023 0.000 0.208 162 L C 2.854 179.720 176.870 -0.007 0.000 1.085 162 L CA 1.154 55.975 54.840 -0.031 0.000 0.755 162 L CB -0.447 41.584 42.059 -0.046 0.000 0.904 162 L HN 0.135 nan 8.230 nan 0.000 0.435 163 R N 0.426 120.912 120.500 -0.023 0.000 2.081 163 R HA -0.173 4.153 4.340 -0.023 0.000 0.235 163 R C 2.303 178.690 176.300 0.145 0.000 1.131 163 R CA 1.374 57.448 56.100 -0.043 0.000 0.960 163 R CB -0.059 30.105 30.300 -0.228 0.000 0.856 163 R HN 0.219 nan 8.270 nan 0.000 0.436 164 I N 1.327 122.028 120.570 0.218 0.000 2.286 164 I HA -0.276 3.880 4.170 -0.023 0.000 0.248 164 I C 2.271 178.486 176.117 0.164 0.000 1.115 164 I CA 1.313 62.777 61.300 0.273 0.000 1.392 164 I CB -0.817 37.285 38.000 0.169 0.000 1.065 164 I HN 0.303 nan 8.210 nan 0.000 0.418 165 L N 0.118 121.404 121.223 0.106 0.000 2.093 165 L HA -0.176 4.150 4.340 -0.023 0.000 0.208 165 L C 2.467 179.400 176.870 0.105 0.000 1.085 165 L CA 1.081 55.973 54.840 0.088 0.000 0.755 165 L CB -0.551 41.520 42.059 0.019 0.000 0.904 165 L HN 0.249 nan 8.230 nan 0.000 0.435 166 E N 0.384 120.641 120.200 0.095 0.000 2.070 166 E HA -0.305 4.031 4.350 -0.023 0.000 0.197 166 E C 2.149 178.832 176.600 0.138 0.000 1.004 166 E CA 2.092 58.550 56.400 0.097 0.000 0.805 166 E CB -0.247 29.493 29.700 0.066 0.000 0.744 166 E HN 0.555 nan 8.360 nan 0.000 0.451 167 M N 0.397 120.106 119.600 0.182 0.000 2.200 167 M HA -0.080 4.386 4.480 -0.023 0.000 0.265 167 M C 2.275 178.740 176.300 0.274 0.000 1.066 167 M CA 1.454 56.892 55.300 0.229 0.000 1.127 167 M CB -0.515 32.233 32.600 0.246 0.000 1.379 167 M HN 0.029 nan 8.290 nan 0.000 0.420 168 V N -1.888 118.130 119.914 0.174 0.000 2.427 168 V HA -0.120 3.986 4.120 -0.023 0.000 0.248 168 V C 2.389 178.550 176.094 0.111 0.000 1.051 168 V CA 2.096 64.474 62.300 0.130 0.000 1.048 168 V CB -1.642 30.225 31.823 0.075 0.000 0.666 168 V HN 0.730 nan 8.190 nan 0.000 0.456 169 S N 0.579 116.358 115.700 0.131 0.000 2.374 169 S HA -0.299 4.157 4.470 -0.023 0.000 0.227 169 S C 1.787 176.461 174.600 0.124 0.000 1.037 169 S CA 2.180 60.466 58.200 0.143 0.000 1.024 169 S CB -0.788 62.549 63.200 0.228 0.000 0.861 169 S HN 0.768 nan 8.310 nan 0.000 0.456 170 D N -0.046 120.436 120.400 0.137 0.000 2.104 170 D HA -0.105 4.521 4.640 -0.023 0.000 0.194 170 D C 1.521 177.811 176.300 -0.017 0.000 0.994 170 D CA 1.191 55.222 54.000 0.052 0.000 0.830 170 D CB -0.433 40.373 40.800 0.011 0.000 0.959 170 D HN 0.614 nan 8.370 nan 0.000 0.452 171 W N 0.426 121.693 121.300 -0.055 0.000 2.418 171 W HA -0.024 4.621 4.660 -0.025 0.000 0.292 171 W C 2.128 178.568 176.519 -0.130 0.000 1.213 171 W CA -0.132 57.170 57.345 -0.071 0.000 1.283 171 W CB -0.564 28.857 29.460 -0.065 0.000 1.119 171 W HN -0.029 nan 8.180 nan 0.000 0.542 172 L N 0.584 121.768 121.223 -0.065 0.000 2.093 172 L HA -0.174 4.152 4.340 -0.023 0.000 0.208 172 L C 2.624 179.389 176.870 -0.176 0.000 1.085 172 L CA 2.218 56.807 54.840 -0.417 0.000 0.755 172 L CB -1.723 39.553 42.059 -1.306 0.000 0.904 172 L HN 0.101 nan 8.230 nan 0.000 0.435 173 S N -0.985 114.739 115.700 0.040 0.000 2.500 173 S HA -0.141 4.315 4.470 -0.023 0.000 0.239 173 S C 1.713 176.380 174.600 0.112 0.000 0.989 173 S CA 0.439 58.776 58.200 0.228 0.000 0.951 173 S CB -0.286 63.032 63.200 0.197 0.000 0.759 173 S HN 0.337 nan 8.310 nan 0.000 0.523 174 R N 0.829 121.355 120.500 0.043 0.000 2.310 174 R HA 0.300 4.626 4.340 -0.023 0.000 0.202 174 R C 1.675 178.006 176.300 0.052 0.000 0.933 174 R CA 0.557 56.669 56.100 0.021 0.000 1.054 174 R CB -0.904 29.376 30.300 -0.034 0.000 0.985 174 R HN 0.663 nan 8.270 nan 0.000 0.489 175 G N 0.812 109.661 108.800 0.082 0.000 2.184 175 G HA2 -0.172 3.774 3.960 -0.023 0.000 0.206 175 G HA3 -0.172 3.774 3.960 -0.023 0.000 0.206 175 G C -2.088 172.865 174.900 0.088 0.000 0.995 175 G CA -0.498 44.657 45.100 0.093 0.000 0.651 175 G HN 0.258 nan 8.290 nan 0.000 0.511 176 P HA 0.352 nan 4.420 nan 0.000 0.271 176 P C 0.225 177.594 177.300 0.115 0.000 1.226 176 P CA 0.272 63.420 63.100 0.081 0.000 0.765 176 P CB 1.194 32.943 31.700 0.081 0.000 0.835 177 K N 0.803 121.260 120.400 0.095 0.000 2.379 177 K HA 0.087 4.393 4.320 -0.023 0.000 0.194 177 K C 0.612 177.225 176.600 0.022 0.000 1.031 177 K CA 0.452 56.800 56.287 0.103 0.000 1.037 177 K CB 0.373 32.913 32.500 0.066 0.000 0.824 177 K HN 0.442 nan 8.250 nan 0.000 0.516 178 E N 1.109 121.304 120.200 -0.008 0.000 2.156 178 E HA 0.251 4.587 4.350 -0.023 0.000 0.279 178 E C -0.743 175.830 176.600 -0.045 0.000 0.965 178 E CA -0.460 55.872 56.400 -0.114 0.000 0.789 178 E CB 1.067 30.713 29.700 -0.091 0.000 1.098 178 E HN 0.004 nan 8.360 nan 0.000 0.397 179 F N -0.277 119.576 119.950 -0.161 0.000 2.631 179 F HA 0.603 5.114 4.527 -0.026 0.000 0.308 179 F C -1.202 174.483 175.800 -0.191 0.000 1.097 179 F CA -1.471 56.405 58.000 -0.206 0.000 0.952 179 F CB 1.177 39.974 39.000 -0.338 0.000 1.307 179 F HN 0.322 nan 8.300 nan 0.000 0.450 180 C N 4.658 124.058 119.300 0.166 0.000 2.679 180 C HA 0.772 5.219 4.460 -0.023 0.000 0.354 180 C C -1.306 173.904 174.990 0.366 0.000 1.067 180 C CA -0.505 58.615 59.018 0.169 0.000 1.317 180 C CB -0.476 27.223 27.740 -0.069 0.000 1.843 180 C HN 0.772 nan 8.230 nan 0.000 0.459 181 I N 5.622 126.458 120.570 0.443 0.000 2.439 181 I HA 0.332 4.488 4.170 -0.023 0.000 0.285 181 I C -0.011 176.344 176.117 0.396 0.000 1.021 181 I CA -0.482 61.066 61.300 0.413 0.000 1.091 181 I CB 1.556 39.752 38.000 0.327 0.000 1.242 181 I HN 0.582 nan 8.210 nan 0.000 0.439 182 K N 7.031 127.613 120.400 0.304 0.000 2.447 182 K HA 0.176 4.482 4.320 -0.023 0.000 0.281 182 K C -0.642 175.898 176.600 -0.100 0.000 1.031 182 K CA -0.065 56.106 56.287 -0.192 0.000 1.019 182 K CB 0.572 33.011 32.500 -0.102 0.000 0.918 182 K HN 0.455 nan 8.250 nan 0.000 0.476 183 I N 7.434 127.899 120.570 -0.175 0.000 2.330 183 I HA -0.009 4.147 4.170 -0.023 0.000 0.286 183 I C 1.026 177.077 176.117 -0.109 0.000 1.025 183 I CA -0.445 60.807 61.300 -0.081 0.000 1.197 183 I CB 0.610 38.586 38.000 -0.040 0.000 1.358 183 I HN 0.775 nan 8.210 nan 0.000 0.467 184 L N 6.625 127.805 121.223 -0.072 0.000 1.989 184 L HA -0.088 4.238 4.340 -0.023 0.000 0.211 184 L C 1.076 177.927 176.870 -0.032 0.000 1.071 184 L CA 2.017 56.834 54.840 -0.039 0.000 0.749 184 L CB 0.063 42.115 42.059 -0.012 0.000 0.890 184 L HN 0.735 nan 8.230 nan 0.000 0.431 185 C N 1.469 120.696 119.300 -0.122 0.000 3.002 185 C HA 0.505 4.951 4.460 -0.023 0.000 0.248 185 C C -1.735 172.997 174.990 -0.430 0.000 1.153 185 C CA -1.235 57.597 59.018 -0.310 0.000 1.502 185 C CB 0.062 27.589 27.740 -0.355 0.000 1.805 185 C HN 0.412 nan 8.230 nan 0.000 0.450 186 P HA 0.046 nan 4.420 nan 0.000 0.249 186 P C 0.273 177.448 177.300 -0.209 0.000 1.229 186 P CA 0.680 63.656 63.100 -0.206 0.000 0.788 186 P CB -0.389 31.273 31.700 -0.063 0.000 1.072 187 Y N -3.563 116.591 120.300 -0.243 0.000 2.467 187 Y HA 0.447 4.983 4.550 -0.023 0.000 0.250 187 Y C 0.778 176.608 175.900 -0.116 0.000 1.155 187 Y CA -0.973 56.993 58.100 -0.223 0.000 1.249 187 Y CB -0.549 37.681 38.460 -0.383 0.000 1.146 187 Y HN -0.277 nan 8.280 nan 0.000 0.524 188 M N 2.363 121.787 119.600 -0.294 0.000 2.249 188 M HA 0.261 4.727 4.480 -0.023 0.000 0.351 188 M C -1.700 174.549 176.300 -0.085 0.000 1.180 188 M CA -2.669 52.546 55.300 -0.142 0.000 1.127 188 M CB 0.929 33.400 32.600 -0.215 0.000 1.546 188 M HN -0.080 nan 8.290 nan 0.000 0.461 189 P HA -0.146 nan 4.420 nan 0.000 0.216 189 P C 0.871 178.143 177.300 -0.047 0.000 1.153 189 P CA 1.682 64.765 63.100 -0.028 0.000 0.858 189 P CB 0.137 31.830 31.700 -0.012 0.000 0.789 190 K N -0.806 119.561 120.400 -0.055 0.000 2.211 190 K HA -0.037 4.269 4.320 -0.023 0.000 0.203 190 K C 1.903 178.458 176.600 -0.075 0.000 1.050 190 K CA 0.976 57.229 56.287 -0.057 0.000 0.945 190 K CB -0.580 31.889 32.500 -0.053 0.000 0.732 190 K HN 0.049 nan 8.250 nan 0.000 0.451 191 V N 1.628 121.482 119.914 -0.100 0.000 2.323 191 V HA -0.203 3.903 4.120 -0.023 0.000 0.244 191 V C 2.169 178.191 176.094 -0.120 0.000 1.041 191 V CA 1.410 63.637 62.300 -0.121 0.000 1.025 191 V CB -0.328 31.397 31.823 -0.163 0.000 0.656 191 V HN 0.231 nan 8.190 nan 0.000 0.451 192 I N 0.064 120.572 120.570 -0.103 0.000 2.163 192 I HA -0.308 3.848 4.170 -0.023 0.000 0.243 192 I C 2.624 178.692 176.117 -0.082 0.000 1.085 192 I CA 2.040 63.288 61.300 -0.086 0.000 1.347 192 I CB -0.315 37.654 38.000 -0.051 0.000 1.044 192 I HN 0.421 nan 8.210 nan 0.000 0.408 193 E N 1.040 121.201 120.200 -0.066 0.000 2.033 193 E HA -0.348 3.988 4.350 -0.023 0.000 0.199 193 E C 2.144 178.701 176.600 -0.073 0.000 1.011 193 E CA 1.967 58.333 56.400 -0.057 0.000 0.815 193 E CB -0.007 29.667 29.700 -0.044 0.000 0.755 193 E HN 0.167 nan 8.360 nan 0.000 0.451 194 K N 0.385 120.735 120.400 -0.084 0.000 2.097 194 K HA -0.110 4.196 4.320 -0.023 0.000 0.206 194 K C 2.095 178.603 176.600 -0.154 0.000 1.049 194 K CA 0.965 57.196 56.287 -0.094 0.000 0.933 194 K CB -0.228 32.222 32.500 -0.083 0.000 0.717 194 K HN 0.159 nan 8.250 nan 0.000 0.442 195 L N 0.398 121.500 121.223 -0.201 0.000 2.046 195 L HA -0.206 4.121 4.340 -0.023 0.000 0.208 195 L C 2.259 178.967 176.870 -0.269 0.000 1.077 195 L CA 1.623 56.264 54.840 -0.331 0.000 0.747 195 L CB -0.346 41.533 42.059 -0.299 0.000 0.896 195 L HN 0.329 nan 8.230 nan 0.000 0.432 196 E N -0.577 119.534 120.200 -0.148 0.000 2.077 196 E HA -0.181 4.155 4.350 -0.023 0.000 0.193 196 E C 2.280 178.842 176.600 -0.063 0.000 0.989 196 E CA 1.461 57.812 56.400 -0.083 0.000 0.800 196 E CB 0.008 29.680 29.700 -0.047 0.000 0.746 196 E HN 0.367 nan 8.360 nan 0.000 0.452 197 S N 0.839 116.498 115.700 -0.069 0.000 2.382 197 S HA -0.103 4.353 4.470 -0.023 0.000 0.228 197 S C 1.969 176.546 174.600 -0.038 0.000 1.027 197 S CA 0.808 58.980 58.200 -0.047 0.000 0.991 197 S CB -0.104 63.071 63.200 -0.043 0.000 0.823 197 S HN 0.188 nan 8.310 nan 0.000 0.469 198 L N 1.046 122.235 121.223 -0.058 0.000 2.240 198 L HA -0.036 4.290 4.340 -0.023 0.000 0.211 198 L C 2.724 179.702 176.870 0.181 0.000 1.106 198 L CA 0.830 55.701 54.840 0.052 0.000 0.793 198 L CB -0.386 41.616 42.059 -0.094 0.000 0.927 198 L HN 0.365 nan 8.230 nan 0.000 0.446 199 Q N 0.434 120.260 119.800 0.044 0.000 2.046 199 Q HA -0.195 4.131 4.340 -0.023 0.000 0.200 199 Q C 2.352 178.465 176.000 0.188 0.000 0.975 199 Q CA 1.358 57.287 55.803 0.211 0.000 0.836 199 Q CB 0.073 28.867 28.738 0.095 0.000 0.896 199 Q HN 0.324 nan 8.270 nan 0.000 0.428 200 R N -0.067 120.479 120.500 0.077 0.000 2.103 200 R HA -0.200 4.127 4.340 -0.023 0.000 0.242 200 R C 2.513 178.823 176.300 0.017 0.000 1.142 200 R CA 1.890 58.016 56.100 0.043 0.000 0.960 200 R CB -0.262 30.040 30.300 0.003 0.000 0.858 200 R HN 0.259 nan 8.270 nan 0.000 0.439 201 R N -0.565 119.908 120.500 -0.046 0.000 2.066 201 R HA -0.033 4.293 4.340 -0.023 0.000 0.224 201 R C 1.176 177.344 176.300 -0.220 0.000 1.122 201 R CA 1.151 57.101 56.100 -0.250 0.000 0.974 201 R CB 0.128 30.098 30.300 -0.550 0.000 0.871 201 R HN 0.095 nan 8.270 nan 0.000 0.435 202 F N 0.237 120.330 119.950 0.239 0.000 2.704 202 F HA 0.390 4.905 4.527 -0.019 0.000 0.304 202 F C 1.207 177.245 175.800 0.397 0.000 1.094 202 F CA 0.494 58.661 58.000 0.279 0.000 1.275 202 F CB 0.616 39.755 39.000 0.232 0.000 1.073 202 F HN 0.349 nan 8.300 nan 0.000 0.586 203 G N 0.453 109.569 108.800 0.527 0.000 2.645 203 G HA2 0.259 4.205 3.960 -0.023 0.000 0.246 203 G HA3 0.259 4.205 3.960 -0.023 0.000 0.246 203 G C 0.395 175.720 174.900 0.708 0.000 1.322 203 G CA -0.234 45.150 45.100 0.472 0.000 0.898 203 G HN 1.299 nan 8.290 nan 0.000 0.573 204 G N -2.557 106.530 108.800 0.478 0.000 2.660 204 G HA2 0.593 4.539 3.960 -0.023 0.000 0.247 204 G HA3 0.593 4.539 3.960 -0.023 0.000 0.247 204 G C 0.786 175.991 174.900 0.508 0.000 1.328 204 G CA 0.643 46.011 45.100 0.447 0.000 0.884 204 G HN 2.950 nan 8.290 nan 0.000 0.531 205 G N -2.023 107.075 108.800 0.498 0.000 2.649 205 G HA2 0.714 4.660 3.960 -0.023 0.000 0.290 205 G HA3 0.714 4.660 3.960 -0.023 0.000 0.290 205 G C -1.773 173.370 174.900 0.406 0.000 1.426 205 G CA -0.607 44.731 45.100 0.396 0.000 0.794 205 G HN 1.112 nan 8.290 nan 0.000 0.483 206 L N 0.198 121.563 121.223 0.237 0.000 2.289 206 L HA 0.721 5.047 4.340 -0.023 0.000 0.285 206 L C -0.112 176.796 176.870 0.063 0.000 1.049 206 L CA -0.580 54.364 54.840 0.174 0.000 0.804 206 L CB 1.704 43.828 42.059 0.108 0.000 1.195 206 L HN 0.290 nan 8.230 nan 0.000 0.428 207 V N 3.159 123.092 119.914 0.032 0.000 2.760 207 V HA 0.533 4.640 4.120 -0.023 0.000 0.309 207 V C -0.414 175.686 176.094 0.009 0.000 1.077 207 V CA -0.960 61.297 62.300 -0.071 0.000 0.910 207 V CB 2.139 33.736 31.823 -0.377 0.000 1.008 207 V HN 0.618 nan 8.190 nan 0.000 0.424 208 R N 3.313 123.789 120.500 -0.040 0.000 2.221 208 R HA 0.573 4.899 4.340 -0.023 0.000 0.327 208 R C -1.059 175.076 176.300 -0.274 0.000 1.033 208 R CA -0.166 55.875 56.100 -0.099 0.000 0.887 208 R CB 1.088 31.305 30.300 -0.138 0.000 1.057 208 R HN 0.508 nan 8.270 nan 0.000 0.455 209 V N 8.507 128.233 119.914 -0.313 0.000 2.461 209 V HA 0.263 4.369 4.120 -0.023 0.000 0.275 209 V C -1.362 174.350 176.094 -0.636 0.000 1.047 209 V CA -1.379 60.461 62.300 -0.767 0.000 0.955 209 V CB 1.583 33.154 31.823 -0.419 0.000 0.988 209 V HN 0.869 nan 8.190 nan 0.000 0.471 210 P HA -0.009 nan 4.420 nan 0.000 0.237 210 P C 1.239 178.341 177.300 -0.330 0.000 1.178 210 P CA 0.638 63.465 63.100 -0.454 0.000 0.766 210 P CB 0.349 31.832 31.700 -0.363 0.000 0.876 211 L N -1.044 119.971 121.223 -0.347 0.000 2.395 211 L HA 0.012 4.338 4.340 -0.023 0.000 0.218 211 L C 1.092 177.883 176.870 -0.133 0.000 1.130 211 L CA 0.418 55.143 54.840 -0.193 0.000 0.826 211 L CB -0.568 41.410 42.059 -0.136 0.000 0.941 211 L HN -0.138 nan 8.230 nan 0.000 0.451 212 S N 0.312 115.931 115.700 -0.135 0.000 2.564 212 S HA 0.206 4.662 4.470 -0.023 0.000 0.278 212 S C 0.417 174.951 174.600 -0.111 0.000 1.333 212 S CA -0.418 57.739 58.200 -0.072 0.000 1.048 212 S CB 0.608 63.783 63.200 -0.041 0.000 0.900 212 S HN 0.196 nan 8.310 nan 0.000 0.505 213 R N 1.836 122.288 120.500 -0.081 0.000 2.582 213 R HA 0.168 4.494 4.340 -0.023 0.000 0.271 213 R C 0.922 177.153 176.300 -0.116 0.000 1.078 213 R CA -0.533 55.493 56.100 -0.123 0.000 1.127 213 R CB 0.246 30.483 30.300 -0.104 0.000 1.038 213 R HN 0.588 nan 8.270 nan 0.000 0.500 214 N N 0.429 118.994 118.700 -0.225 0.000 2.520 214 N HA -0.112 4.614 4.740 -0.023 0.000 0.185 214 N C 1.138 176.768 175.510 0.200 0.000 1.068 214 N CA 1.092 54.021 53.050 -0.201 0.000 0.911 214 N CB 0.028 38.059 38.487 -0.760 0.000 0.961 214 N HN 0.526 nan 8.380 nan 0.000 0.446 215 S N 0.157 115.922 115.700 0.109 0.000 2.603 215 S HA -0.037 4.419 4.470 -0.023 0.000 0.229 215 S C 0.452 175.349 174.600 0.496 0.000 0.972 215 S CA -0.265 58.124 58.200 0.315 0.000 0.935 215 S CB -0.520 62.730 63.200 0.084 0.000 0.769 215 S HN 0.491 nan 8.310 nan 0.000 0.536 216 N N -0.690 118.267 118.700 0.429 0.000 2.284 216 N HA 0.276 5.002 4.740 -0.023 0.000 0.289 216 N C -0.487 175.116 175.510 0.155 0.000 1.179 216 N CA -0.929 52.367 53.050 0.409 0.000 0.774 216 N CB 0.626 39.247 38.487 0.223 0.000 1.548 216 N HN 0.018 nan 8.380 nan 0.000 0.473 217 H N -0.143 118.937 119.070 0.017 0.000 2.592 217 H HA 0.137 4.679 4.556 -0.024 0.000 0.279 217 H C -0.550 174.729 175.328 -0.082 0.000 1.089 217 H CA -0.284 55.623 56.048 -0.236 0.000 1.150 217 H CB 0.307 29.905 29.762 -0.273 0.000 1.575 217 H HN 0.816 nan 8.280 nan 0.000 0.547 218 E N 1.263 121.509 120.200 0.076 0.000 2.529 218 E HA 0.080 4.416 4.350 -0.023 0.000 0.259 218 E C -0.640 175.916 176.600 -0.074 0.000 0.966 218 E CA 0.331 56.717 56.400 -0.024 0.000 0.937 218 E CB 0.850 30.510 29.700 -0.067 0.000 0.923 218 E HN 0.235 nan 8.360 nan 0.000 0.468 219 M N 2.462 121.983 119.600 -0.131 0.000 2.658 219 M HA 0.358 4.824 4.480 -0.023 0.000 0.295 219 M C -1.451 174.711 176.300 -0.229 0.000 1.248 219 M CA -0.958 54.293 55.300 -0.082 0.000 0.843 219 M CB 2.150 34.765 32.600 0.025 0.000 1.749 219 M HN 0.481 nan 8.290 nan 0.000 0.464 220 Y N 0.164 120.537 120.300 0.122 0.000 2.331 220 Y HA 0.290 4.826 4.550 -0.023 0.000 0.338 220 Y C -0.869 175.190 175.900 0.264 0.000 0.992 220 Y CA -0.249 57.967 58.100 0.193 0.000 1.121 220 Y CB 1.080 39.636 38.460 0.159 0.000 1.184 220 Y HN 0.584 nan 8.280 nan 0.000 0.469 221 W N 7.007 128.447 121.300 0.233 0.000 2.387 221 W HA 0.540 5.188 4.660 -0.020 0.000 0.310 221 W C -1.183 175.590 176.519 0.423 0.000 1.181 221 W CA -1.346 56.164 57.345 0.274 0.000 1.333 221 W CB 0.219 29.816 29.460 0.228 0.000 1.286 221 W HN 0.269 nan 8.180 nan 0.000 0.455 222 V N 3.943 123.978 119.914 0.201 0.000 2.735 222 V HA 0.512 4.619 4.120 -0.023 0.000 0.310 222 V C 0.885 176.642 176.094 -0.561 0.000 1.061 222 V CA -0.241 61.955 62.300 -0.172 0.000 0.913 222 V CB 1.383 33.193 31.823 -0.022 0.000 1.005 222 V HN 0.579 nan 8.190 nan 0.000 0.428 223 S N 2.330 117.290 115.700 -1.233 0.000 2.423 223 S HA 0.003 4.459 4.470 -0.023 0.000 0.231 223 S C 1.583 175.961 174.600 -0.370 0.000 1.014 223 S CA 1.091 58.577 58.200 -1.190 0.000 0.965 223 S CB -0.456 61.986 63.200 -1.263 0.000 0.785 223 S HN 1.525 nan 8.310 nan 0.000 0.495 224 G N 0.582 109.274 108.800 -0.180 0.000 2.985 224 G HA2 0.571 4.517 3.960 -0.023 0.000 0.209 224 G HA3 0.571 4.517 3.960 -0.023 0.000 0.209 224 G C 0.262 175.275 174.900 0.189 0.000 1.165 224 G CA 0.195 45.295 45.100 0.001 0.000 0.776 224 G HN 0.770 nan 8.290 nan 0.000 0.541 225 A N 0.004 122.950 122.820 0.210 0.000 2.288 225 A HA 0.894 5.200 4.320 -0.023 0.000 0.328 225 A C 0.171 177.876 177.584 0.202 0.000 1.123 225 A CA 0.109 52.313 52.037 0.277 0.000 0.861 225 A CB 1.440 20.537 19.000 0.161 0.000 1.272 225 A HN 1.001 nan 8.150 nan 0.000 0.490 226 S N -1.469 114.350 115.700 0.197 0.000 2.615 226 S HA 0.867 5.324 4.470 -0.023 0.000 0.269 226 S C -0.171 174.520 174.600 0.152 0.000 1.161 226 S CA 0.311 58.613 58.200 0.171 0.000 0.817 226 S CB 0.875 64.156 63.200 0.136 0.000 1.131 226 S HN 2.857 nan 8.310 nan 0.000 0.467 227 G N 1.248 110.127 108.800 0.132 0.000 2.434 227 G HA2 0.035 3.981 3.960 -0.023 0.000 0.671 227 G HA3 0.035 3.981 3.960 -0.023 0.000 0.671 227 G C -0.888 174.077 174.900 0.107 0.000 1.280 227 G CA -0.464 44.701 45.100 0.109 0.000 0.975 227 G HN 1.176 nan 8.290 nan 0.000 0.510 228 N N -0.056 118.700 118.700 0.094 0.000 2.438 228 N HA 0.334 5.060 4.740 -0.023 0.000 0.267 228 N C 1.890 177.469 175.510 0.115 0.000 1.222 228 N CA 0.204 53.310 53.050 0.092 0.000 0.930 228 N CB 0.239 38.774 38.487 0.081 0.000 1.083 228 N HN 0.481 nan 8.380 nan 0.000 0.476 229 I N 3.000 123.617 120.570 0.079 0.000 2.179 229 I HA -0.298 3.858 4.170 -0.023 0.000 0.242 229 I C 1.854 178.009 176.117 0.064 0.000 1.088 229 I CA 0.830 62.164 61.300 0.058 0.000 1.357 229 I CB -0.126 37.876 38.000 0.003 0.000 1.051 229 I HN 0.462 nan 8.210 nan 0.000 0.409 230 V N 0.536 120.489 119.914 0.064 0.000 2.324 230 V HA -0.371 3.735 4.120 -0.023 0.000 0.250 230 V C 2.510 178.659 176.094 0.091 0.000 1.060 230 V CA 2.535 64.875 62.300 0.066 0.000 1.042 230 V CB -0.954 30.906 31.823 0.063 0.000 0.650 230 V HN 0.513 nan 8.190 nan 0.000 0.450 231 H N 0.372 119.462 119.070 0.033 0.000 2.357 231 H HA -0.063 4.479 4.556 -0.023 0.000 0.301 231 H C 2.121 177.473 175.328 0.040 0.000 1.082 231 H CA 1.883 57.953 56.048 0.036 0.000 1.342 231 H CB -0.215 29.568 29.762 0.036 0.000 1.389 231 H HN 0.360 nan 8.280 nan 0.000 0.511 232 A N -0.112 122.738 122.820 0.050 0.000 1.930 232 A HA -0.070 4.236 4.320 -0.023 0.000 0.217 232 A C 2.620 180.193 177.584 -0.019 0.000 1.175 232 A CA 1.469 53.505 52.037 -0.002 0.000 0.627 232 A CB -0.767 18.277 19.000 0.072 0.000 0.815 232 A HN 0.334 nan 8.150 nan 0.000 0.443 233 V N 0.842 120.771 119.914 0.025 0.000 2.358 233 V HA -0.225 3.881 4.120 -0.023 0.000 0.246 233 V C 2.270 178.404 176.094 0.066 0.000 1.047 233 V CA 2.107 64.455 62.300 0.081 0.000 1.035 233 V CB -0.952 30.911 31.823 0.067 0.000 0.658 233 V HN 0.526 nan 8.190 nan 0.000 0.452 234 N N -0.172 118.524 118.700 -0.007 0.000 2.142 234 N HA -0.151 4.575 4.740 -0.023 0.000 0.186 234 N C 1.758 177.212 175.510 -0.092 0.000 1.023 234 N CA 1.731 54.761 53.050 -0.034 0.000 0.852 234 N CB -0.456 38.009 38.487 -0.036 0.000 0.998 234 N HN 0.490 nan 8.380 nan 0.000 0.424 235 M N 0.508 119.995 119.600 -0.188 0.000 2.082 235 M HA -0.196 4.270 4.480 -0.023 0.000 0.258 235 M C 1.578 177.795 176.300 -0.137 0.000 1.069 235 M CA 1.551 56.735 55.300 -0.194 0.000 1.102 235 M CB -0.334 32.111 32.600 -0.259 0.000 1.336 235 M HN 0.034 nan 8.290 nan 0.000 0.404 236 T N 0.175 114.647 114.554 -0.137 0.000 2.708 236 T HA -0.133 4.203 4.350 -0.023 0.000 0.266 236 T C 1.879 176.385 174.700 -0.322 0.000 1.037 236 T CA 1.839 63.800 62.100 -0.231 0.000 1.146 236 T CB -0.345 68.367 68.868 -0.261 0.000 0.865 236 T HN 0.477 nan 8.240 nan 0.000 0.435 237 S N 1.172 116.759 115.700 -0.189 0.000 2.374 237 S HA -0.185 4.271 4.470 -0.023 0.000 0.227 237 S C 2.242 176.769 174.600 -0.121 0.000 1.037 237 S CA 1.294 59.413 58.200 -0.136 0.000 1.024 237 S CB -0.346 62.884 63.200 0.049 0.000 0.861 237 S HN 0.571 nan 8.310 nan 0.000 0.456 238 Q N 0.053 119.805 119.800 -0.079 0.000 2.124 238 Q HA -0.071 4.255 4.340 -0.023 0.000 0.202 238 Q C 2.258 178.235 176.000 -0.039 0.000 0.977 238 Q CA 1.339 57.117 55.803 -0.040 0.000 0.850 238 Q CB -0.260 28.456 28.738 -0.037 0.000 0.901 238 Q HN 0.404 nan 8.270 nan 0.000 0.429 239 V N 1.047 120.911 119.914 -0.083 0.000 2.307 239 V HA -0.247 3.859 4.120 -0.023 0.000 0.245 239 V C 2.165 178.236 176.094 -0.039 0.000 1.045 239 V CA 1.516 63.776 62.300 -0.067 0.000 1.024 239 V CB -0.540 31.221 31.823 -0.103 0.000 0.651 239 V HN 0.329 nan 8.190 nan 0.000 0.449 240 L N -0.638 120.517 121.223 -0.114 0.000 2.083 240 L HA -0.153 4.173 4.340 -0.023 0.000 0.209 240 L C 2.369 179.405 176.870 0.276 0.000 1.083 240 L CA 1.587 56.430 54.840 0.005 0.000 0.752 240 L CB -0.527 41.297 42.059 -0.390 0.000 0.899 240 L HN 0.255 nan 8.230 nan 0.000 0.433 241 I N -0.060 120.617 120.570 0.177 0.000 2.252 241 I HA -0.176 3.981 4.170 -0.023 0.000 0.245 241 I C 2.572 178.780 176.117 0.152 0.000 1.102 241 I CA 1.385 62.807 61.300 0.204 0.000 1.385 241 I CB -0.763 37.316 38.000 0.132 0.000 1.064 241 I HN 0.248 nan 8.210 nan 0.000 0.414 242 G N 0.543 109.407 108.800 0.106 0.000 2.498 242 G HA2 -0.195 3.751 3.960 -0.023 0.000 0.219 242 G HA3 -0.195 3.751 3.960 -0.023 0.000 0.219 242 G C 1.745 176.717 174.900 0.120 0.000 1.119 242 G CA 0.276 45.425 45.100 0.083 0.000 0.766 242 G HN 0.335 nan 8.290 nan 0.000 0.552 243 R N -0.782 119.845 120.500 0.211 0.000 2.297 243 R HA 0.286 4.612 4.340 -0.023 0.000 0.197 243 R C 1.152 177.740 176.300 0.481 0.000 0.943 243 R CA -0.182 56.103 56.100 0.308 0.000 1.038 243 R CB -0.003 30.470 30.300 0.289 0.000 0.957 243 R HN 0.359 nan 8.270 nan 0.000 0.484 244 M N 0.339 120.149 119.600 0.349 0.000 2.055 244 M HA 0.042 4.508 4.480 -0.023 0.000 0.279 244 M C 0.027 176.388 176.300 0.103 0.000 1.236 244 M CA 0.258 55.676 55.300 0.197 0.000 1.074 244 M CB 0.456 33.040 32.600 -0.028 0.000 1.394 244 M HN -0.035 nan 8.290 nan 0.000 0.492 245 D N 0.477 120.921 120.400 0.073 0.000 2.772 245 D HA -0.134 4.492 4.640 -0.023 0.000 0.233 245 D C -0.947 175.260 176.300 -0.155 0.000 1.143 245 D CA 1.042 55.033 54.000 -0.015 0.000 0.700 245 D CB -0.945 39.844 40.800 -0.018 0.000 1.076 245 D HN 0.395 nan 8.370 nan 0.000 0.430 246 K N 0.000 120.152 120.400 -0.414 0.000 2.143 246 K HA 0.381 4.687 4.320 -0.023 0.000 0.272 246 K C 1.055 177.211 176.600 -0.741 0.000 1.001 246 K CA -0.657 55.182 56.287 -0.747 0.000 0.915 246 K CB 1.436 33.168 32.500 -1.281 0.000 1.047 246 K HN -0.177 nan 8.250 nan 0.000 0.458 247 K N 0.752 120.862 120.400 -0.483 0.000 2.202 247 K HA 0.214 4.520 4.320 -0.023 0.000 0.201 247 K C 0.458 176.866 176.600 -0.321 0.000 1.051 247 K CA 0.644 56.758 56.287 -0.290 0.000 0.977 247 K CB 0.457 32.869 32.500 -0.147 0.000 0.792 247 K HN 0.397 nan 8.250 nan 0.000 0.469 248 I N 0.756 121.096 120.570 -0.383 0.000 2.362 248 I HA 0.197 4.353 4.170 -0.023 0.000 0.289 248 I C -0.959 174.934 176.117 -0.374 0.000 0.994 248 I CA -0.847 60.301 61.300 -0.253 0.000 1.158 248 I CB 0.816 38.748 38.000 -0.114 0.000 1.315 248 I HN 0.093 nan 8.210 nan 0.000 0.451 249 W N 6.332 127.654 121.300 0.036 0.000 2.361 249 W HA 0.365 5.012 4.660 -0.023 0.000 0.309 249 W C 1.208 177.744 176.519 0.027 0.000 1.122 249 W CA -0.748 56.618 57.345 0.036 0.000 1.208 249 W CB 1.065 30.551 29.460 0.044 0.000 1.246 249 W HN 0.471 nan 8.180 nan 0.000 0.490 250 K N 2.850 123.387 120.400 0.228 0.000 2.358 250 K HA 0.507 4.813 4.320 -0.023 0.000 0.197 250 K C 0.881 177.559 176.600 0.131 0.000 1.025 250 K CA 0.383 56.754 56.287 0.139 0.000 1.104 250 K CB 0.295 32.842 32.500 0.078 0.000 0.855 250 K HN 0.641 nan 8.250 nan 0.000 0.531 251 G N 2.128 111.020 108.800 0.154 0.000 2.782 251 G HA2 -0.214 3.732 3.960 -0.023 0.000 0.228 251 G HA3 -0.214 3.732 3.960 -0.023 0.000 0.228 251 G C -2.901 172.001 174.900 0.003 0.000 1.372 251 G CA -0.425 44.722 45.100 0.078 0.000 0.862 251 G HN 0.209 nan 8.290 nan 0.000 0.547 252 P HA 0.404 nan 4.420 nan 0.000 0.280 252 P C -0.829 176.353 177.300 -0.197 0.000 1.272 252 P CA -0.545 62.429 63.100 -0.209 0.000 0.819 252 P CB 1.138 32.595 31.700 -0.405 0.000 1.122 253 K N 1.061 121.349 120.400 -0.186 0.000 2.183 253 K HA 0.279 4.585 4.320 -0.023 0.000 0.274 253 K C -0.991 175.504 176.600 -0.175 0.000 1.009 253 K CA -0.455 55.777 56.287 -0.092 0.000 0.888 253 K CB 0.200 32.682 32.500 -0.030 0.000 1.078 253 K HN 0.326 nan 8.250 nan 0.000 0.459 254 Y N 2.007 122.314 120.300 0.012 0.000 2.352 254 Y HA 0.205 4.741 4.550 -0.024 0.000 0.326 254 Y C 0.264 176.175 175.900 0.019 0.000 1.166 254 Y CA -0.163 57.945 58.100 0.012 0.000 1.182 254 Y CB 1.539 40.005 38.460 0.011 0.000 1.216 254 Y HN 0.651 nan 8.280 nan 0.000 0.474 255 E N -0.100 120.215 120.200 0.191 0.000 2.429 255 E HA 0.398 4.734 4.350 -0.023 0.000 0.276 255 E C -1.567 175.099 176.600 0.111 0.000 0.953 255 E CA -1.138 55.335 56.400 0.122 0.000 0.787 255 E CB 1.405 31.158 29.700 0.089 0.000 1.307 255 E HN 0.530 nan 8.360 nan 0.000 0.458 256 E N 1.186 121.432 120.200 0.076 0.000 2.384 256 E HA -0.000 4.336 4.350 -0.023 0.000 0.266 256 E C -0.506 176.124 176.600 0.051 0.000 1.012 256 E CA -0.109 56.325 56.400 0.057 0.000 0.901 256 E CB 0.673 30.394 29.700 0.036 0.000 0.967 256 E HN 0.354 nan 8.360 nan 0.000 0.435 257 D N 1.476 121.907 120.400 0.052 0.000 2.362 257 D HA 0.000 4.626 4.640 -0.023 0.000 0.238 257 D C -0.505 175.803 176.300 0.012 0.000 1.212 257 D CA -0.259 53.764 54.000 0.039 0.000 0.902 257 D CB 0.924 41.759 40.800 0.058 0.000 1.180 257 D HN -0.015 nan 8.370 nan 0.000 0.445 258 V N 3.060 122.968 119.914 -0.010 0.000 2.740 258 V HA 0.010 4.116 4.120 -0.023 0.000 0.303 258 V C 0.838 176.922 176.094 -0.016 0.000 1.054 258 V CA -0.180 62.105 62.300 -0.024 0.000 1.106 258 V CB 0.764 32.534 31.823 -0.087 0.000 0.957 258 V HN 0.488 nan 8.190 nan 0.000 0.486 259 N N 4.203 122.894 118.700 -0.015 0.000 2.501 259 N HA 0.286 5.012 4.740 -0.023 0.000 0.245 259 N C 0.368 175.885 175.510 0.013 0.000 0.974 259 N CA -0.318 52.707 53.050 -0.042 0.000 0.941 259 N CB 1.321 39.772 38.487 -0.060 0.000 1.122 259 N HN 0.630 nan 8.380 nan 0.000 0.507 260 L N 2.667 123.908 121.223 0.030 0.000 2.554 260 L HA 0.193 4.519 4.340 -0.023 0.000 0.226 260 L C 1.556 178.494 176.870 0.113 0.000 1.137 260 L CA 0.421 55.328 54.840 0.113 0.000 0.863 260 L CB -0.771 41.371 42.059 0.138 0.000 0.985 260 L HN 0.770 nan 8.230 nan 0.000 0.451 261 G N 0.573 109.395 108.800 0.036 0.000 2.562 261 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.250 261 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.250 261 G C -0.129 174.819 174.900 0.079 0.000 1.269 261 G CA -0.083 45.037 45.100 0.034 0.000 0.919 261 G HN 0.574 nan 8.290 nan 0.000 0.574 262 S N -1.915 113.864 115.700 0.133 0.000 2.672 262 S HA 0.975 5.431 4.470 -0.023 0.000 0.271 262 S C 0.590 175.378 174.600 0.314 0.000 1.171 262 S CA 0.657 58.961 58.200 0.173 0.000 0.817 262 S CB 1.317 64.559 63.200 0.070 0.000 1.150 262 S HN 3.299 nan 8.310 nan 0.000 0.478 263 G N 0.195 109.197 108.800 0.337 0.000 2.710 263 G HA2 0.320 4.266 3.960 -0.023 0.000 0.668 263 G HA3 0.320 4.266 3.960 -0.023 0.000 0.668 263 G C -0.223 174.928 174.900 0.419 0.000 1.320 263 G CA -0.019 45.311 45.100 0.384 0.000 0.860 263 G HN 2.103 nan 8.290 nan 0.000 0.538 264 T N -2.009 112.685 114.554 0.234 0.000 2.937 264 T HA 0.862 5.198 4.350 -0.023 0.000 0.283 264 T C 0.226 174.866 174.700 -0.100 0.000 1.012 264 T CA 0.018 62.088 62.100 -0.050 0.000 0.997 264 T CB 1.914 70.709 68.868 -0.121 0.000 1.136 264 T HN 1.519 nan 8.240 nan 0.000 0.551 265 R N -0.246 120.105 120.500 -0.249 0.000 2.725 265 R HA 0.771 5.097 4.340 -0.023 0.000 0.277 265 R C -0.797 175.419 176.300 -0.141 0.000 0.987 265 R CA -1.196 54.792 56.100 -0.186 0.000 0.901 265 R CB 1.567 31.647 30.300 -0.366 0.000 1.207 265 R HN 0.809 nan 8.270 nan 0.000 0.463 266 A N 1.960 124.737 122.820 -0.071 0.000 2.332 266 A HA 0.590 4.897 4.320 -0.023 0.000 0.258 266 A C 0.345 177.886 177.584 -0.072 0.000 1.087 266 A CA -0.302 51.696 52.037 -0.065 0.000 0.802 266 A CB 0.661 19.642 19.000 -0.032 0.000 1.042 266 A HN 0.743 nan 8.150 nan 0.000 0.489 267 V N 0.000 119.873 119.914 -0.069 0.000 2.409 267 V HA 0.000 4.106 4.120 -0.023 0.000 0.244 267 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 267 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556