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 2pp8_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.606 177.584 0.036 0.000 1.274 4 A CA 0.000 52.076 52.037 0.065 0.000 0.836 4 A CB 0.000 19.066 19.000 0.110 0.000 0.831 5 T N -0.215 114.345 114.554 0.011 0.000 2.849 5 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 5 T C 1.546 176.229 174.700 -0.029 0.000 1.004 5 T CA 0.317 62.414 62.100 -0.005 0.000 1.021 5 T CB 1.305 70.169 68.868 -0.007 0.000 1.013 5 T HN 2.038 nan 8.240 nan 0.000 0.527 6 A N 1.164 123.964 122.820 -0.033 0.000 1.917 6 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 6 A C 2.644 180.190 177.584 -0.063 0.000 1.182 6 A CA 2.116 54.120 52.037 -0.055 0.000 0.633 6 A CB -1.599 17.377 19.000 -0.040 0.000 0.819 6 A HN 1.264 nan 8.150 nan 0.000 0.448 7 A N -0.383 122.411 122.820 -0.044 0.000 1.902 7 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 7 A C 1.922 179.476 177.584 -0.050 0.000 1.181 7 A CA 1.715 53.727 52.037 -0.043 0.000 0.623 7 A CB -0.512 18.471 19.000 -0.029 0.000 0.818 7 A HN 0.639 nan 8.150 nan 0.000 0.443 8 E N -0.354 119.819 120.200 -0.044 0.000 2.106 8 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 8 E C 1.829 178.385 176.600 -0.075 0.000 0.984 8 E CA 1.174 57.549 56.400 -0.041 0.000 0.806 8 E CB -0.264 29.426 29.700 -0.016 0.000 0.750 8 E HN 0.705 nan 8.360 nan 0.000 0.458 9 I N 1.086 121.581 120.570 -0.126 0.000 2.252 9 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 9 I C 2.483 178.476 176.117 -0.208 0.000 1.102 9 I CA 0.897 62.044 61.300 -0.255 0.000 1.385 9 I CB -0.270 37.485 38.000 -0.409 0.000 1.064 9 I HN 0.079 nan 8.210 nan 0.000 0.414 10 A N 0.723 123.457 122.820 -0.143 0.000 1.978 10 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 10 A C 2.434 179.967 177.584 -0.085 0.000 1.170 10 A CA 1.796 53.768 52.037 -0.108 0.000 0.636 10 A CB -0.705 18.248 19.000 -0.080 0.000 0.810 10 A HN 0.440 nan 8.150 nan 0.000 0.448 11 A N -0.843 121.933 122.820 -0.073 0.000 2.167 11 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 11 A C 0.976 178.529 177.584 -0.051 0.000 1.151 11 A CA -0.016 51.989 52.037 -0.053 0.000 0.735 11 A CB -0.380 18.596 19.000 -0.040 0.000 0.802 11 A HN 0.451 nan 8.150 nan 0.000 0.467 12 L N 0.686 121.869 121.223 -0.067 0.000 2.452 12 L HA 0.236 4.576 4.340 -0.000 0.000 0.267 12 L C -2.149 174.690 176.870 -0.050 0.000 1.188 12 L CA -1.934 52.876 54.840 -0.050 0.000 0.821 12 L CB 0.231 42.259 42.059 -0.052 0.000 1.102 12 L HN 0.059 nan 8.230 nan 0.000 0.470 13 P HA 0.214 nan 4.420 nan 0.000 0.271 13 P C -1.029 176.242 177.300 -0.049 0.000 1.218 13 P CA -0.377 62.699 63.100 -0.039 0.000 0.780 13 P CB 0.618 32.300 31.700 -0.030 0.000 0.901 14 R N 1.377 121.842 120.500 -0.059 0.000 2.532 14 R HA 0.516 4.856 4.340 -0.000 0.000 0.295 14 R C -0.347 175.903 176.300 -0.082 0.000 0.968 14 R CA -0.461 55.593 56.100 -0.076 0.000 0.916 14 R CB 1.163 31.416 30.300 -0.079 0.000 1.124 14 R HN 0.431 nan 8.270 nan 0.000 0.463 15 Q N 1.995 121.727 119.800 -0.112 0.000 2.292 15 Q HA 0.327 4.667 4.340 -0.000 0.000 0.270 15 Q C -1.326 174.548 176.000 -0.209 0.000 1.024 15 Q CA -0.991 54.734 55.803 -0.130 0.000 0.768 15 Q CB 1.431 30.104 28.738 -0.107 0.000 1.250 15 Q HN 0.230 nan 8.270 nan 0.000 0.447 16 K N 2.768 123.057 120.400 -0.186 0.000 2.276 16 K HA 0.387 4.707 4.320 -0.000 0.000 0.285 16 K C -1.522 174.921 176.600 -0.261 0.000 1.062 16 K CA -0.256 55.895 56.287 -0.228 0.000 0.918 16 K CB 1.139 33.555 32.500 -0.140 0.000 1.055 16 K HN 0.374 nan 8.250 nan 0.000 0.477 17 V N 4.095 123.755 119.914 -0.424 0.000 2.472 17 V HA 0.300 4.419 4.120 -0.000 0.000 0.290 17 V C -0.393 175.578 176.094 -0.204 0.000 1.037 17 V CA -0.855 61.206 62.300 -0.398 0.000 0.908 17 V CB 1.522 32.887 31.823 -0.763 0.000 0.985 17 V HN 0.739 nan 8.190 nan 0.000 0.454 18 E N 3.585 123.730 120.200 -0.091 0.000 2.130 18 E HA 0.461 4.811 4.350 -0.000 0.000 0.284 18 E C -0.559 176.090 176.600 0.082 0.000 1.018 18 E CA -0.079 56.327 56.400 0.010 0.000 0.817 18 E CB 1.027 30.742 29.700 0.025 0.000 1.078 18 E HN 0.488 nan 8.360 nan 0.000 0.396 19 L N 2.968 124.276 121.223 0.141 0.000 2.452 19 L HA 0.355 4.695 4.340 -0.000 0.000 0.267 19 L C 0.079 177.073 176.870 0.207 0.000 1.188 19 L CA -0.553 54.420 54.840 0.222 0.000 0.821 19 L CB 0.534 42.725 42.059 0.220 0.000 1.102 19 L HN 0.343 nan 8.230 nan 0.000 0.470 20 V N -1.955 118.111 119.914 0.253 0.000 2.960 20 V HA 0.523 4.643 4.120 -0.000 0.000 0.315 20 V C -0.760 175.477 176.094 0.239 0.000 1.087 20 V CA -1.084 61.348 62.300 0.220 0.000 0.982 20 V CB 2.007 33.963 31.823 0.222 0.000 1.039 20 V HN 0.535 nan 8.190 nan 0.000 0.437 21 D N 3.089 123.625 120.400 0.227 0.000 2.389 21 D HA 0.399 5.039 4.640 -0.000 0.000 0.247 21 D C -2.499 173.961 176.300 0.267 0.000 1.128 21 D CA -1.099 53.035 54.000 0.223 0.000 0.884 21 D CB 1.140 42.052 40.800 0.185 0.000 1.194 21 D HN 0.517 nan 8.370 nan 0.000 0.441 22 P HA 0.048 nan 4.420 nan 0.000 0.268 22 P C -1.867 175.433 177.300 -0.001 0.000 1.208 22 P CA -0.864 62.297 63.100 0.103 0.000 0.777 22 P CB 0.129 31.830 31.700 0.003 0.000 0.875 23 P HA 0.065 nan 4.420 nan 0.000 0.253 23 P C -0.248 176.967 177.300 -0.142 0.000 1.260 23 P CA 0.293 63.249 63.100 -0.241 0.000 0.800 23 P CB 0.103 31.555 31.700 -0.414 0.000 1.162 24 F N -0.006 120.049 119.950 0.175 0.000 2.375 24 F HA 0.287 4.814 4.527 0.000 0.000 0.313 24 F C 1.086 176.962 175.800 0.125 0.000 1.176 24 F CA -0.551 57.529 58.000 0.132 0.000 1.142 24 F CB 0.510 39.573 39.000 0.104 0.000 1.275 24 F HN -0.366 nan 8.300 nan 0.000 0.544 25 V N 0.213 120.299 119.914 0.286 0.000 2.709 25 V HA 0.198 4.318 4.120 -0.000 0.000 0.308 25 V C -0.153 176.048 176.094 0.178 0.000 1.062 25 V CA -1.116 61.278 62.300 0.155 0.000 0.901 25 V CB 1.563 33.409 31.823 0.039 0.000 1.003 25 V HN 0.807 nan 8.190 nan 0.000 0.425 26 H N 2.780 121.991 119.070 0.234 0.000 2.929 26 H HA 0.414 4.970 4.556 -0.000 0.000 0.358 26 H C 0.266 175.775 175.328 0.301 0.000 1.111 26 H CA 0.044 56.230 56.048 0.231 0.000 1.409 26 H CB 0.867 30.766 29.762 0.228 0.000 1.373 26 H HN 0.821 nan 8.280 nan 0.000 0.610 27 A N 3.739 126.782 122.820 0.372 0.000 2.565 27 A HA 0.133 4.453 4.320 -0.000 0.000 0.237 27 A C 0.181 178.000 177.584 0.391 0.000 1.053 27 A CA 0.490 52.674 52.037 0.246 0.000 0.755 27 A CB -0.390 18.697 19.000 0.145 0.000 0.980 27 A HN 1.032 nan 8.150 nan 0.000 0.506 28 H N -0.389 118.771 119.070 0.150 0.000 2.948 28 H HA 0.695 5.251 4.556 -0.000 0.000 0.315 28 H C -0.983 174.416 175.328 0.119 0.000 1.360 28 H CA -0.327 55.821 56.048 0.167 0.000 1.125 28 H CB 0.786 30.623 29.762 0.126 0.000 1.844 28 H HN 0.746 nan 8.280 nan 0.000 0.529 29 S N 0.072 115.895 115.700 0.205 0.000 2.509 29 S HA 0.218 4.688 4.470 -0.000 0.000 0.297 29 S C 0.681 175.442 174.600 0.268 0.000 1.118 29 S CA -0.792 57.467 58.200 0.099 0.000 1.074 29 S CB 2.810 66.047 63.200 0.062 0.000 1.038 29 S HN 0.716 nan 8.310 nan 0.000 0.498 30 Q N 0.876 120.728 119.800 0.086 0.000 2.016 30 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 30 Q C 0.133 176.256 176.000 0.205 0.000 0.978 30 Q CA 1.059 56.923 55.803 0.102 0.000 0.833 30 Q CB -0.138 28.480 28.738 -0.200 0.000 0.895 30 Q HN 0.655 nan 8.270 nan 0.000 0.427 31 V N 1.556 121.494 119.914 0.040 0.000 2.498 31 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 31 V C 0.023 175.996 176.094 -0.202 0.000 1.048 31 V CA -0.677 61.602 62.300 -0.034 0.000 0.967 31 V CB 1.029 32.818 31.823 -0.056 0.000 0.988 31 V HN 0.269 nan 8.190 nan 0.000 0.473 32 A N 4.881 127.422 122.820 -0.464 0.000 2.540 32 A HA 0.208 4.528 4.320 -0.000 0.000 0.239 32 A C 0.515 177.926 177.584 -0.287 0.000 1.061 32 A CA -0.199 51.415 52.037 -0.706 0.000 0.758 32 A CB -0.053 18.597 19.000 -0.583 0.000 0.991 32 A HN 0.852 nan 8.150 nan 0.000 0.502 33 E N 2.489 122.564 120.200 -0.209 0.000 2.044 33 E HA 0.447 4.797 4.350 -0.000 0.000 0.282 33 E C 0.819 177.368 176.600 -0.084 0.000 1.031 33 E CA 0.384 56.722 56.400 -0.104 0.000 0.824 33 E CB 0.350 30.014 29.700 -0.060 0.000 1.076 33 E HN 1.333 nan 8.360 nan 0.000 0.395 34 G N 3.051 111.809 108.800 -0.071 0.000 2.645 34 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 34 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 34 G C 0.351 175.222 174.900 -0.049 0.000 1.331 34 G CA -0.629 44.441 45.100 -0.050 0.000 0.890 34 G HN 0.743 nan 8.290 nan 0.000 0.572 35 G N -0.145 108.637 108.800 -0.029 0.000 2.588 35 G HA2 0.625 4.585 3.960 -0.000 0.000 0.278 35 G HA3 0.625 4.585 3.960 -0.000 0.000 0.278 35 G C -2.087 172.811 174.900 -0.003 0.000 1.307 35 G CA -0.131 44.959 45.100 -0.015 0.000 1.016 35 G HN 0.706 nan 8.290 nan 0.000 0.503 36 P HA 0.140 nan 4.420 nan 0.000 0.265 36 P C -0.384 176.955 177.300 0.065 0.000 1.187 36 P CA 0.459 63.590 63.100 0.051 0.000 0.766 36 P CB 0.476 32.227 31.700 0.086 0.000 0.820 37 K N 0.536 120.981 120.400 0.075 0.000 2.444 37 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 37 K C -1.287 175.367 176.600 0.090 0.000 0.993 37 K CA -1.134 55.185 56.287 0.054 0.000 0.847 37 K CB 1.113 33.619 32.500 0.011 0.000 1.340 37 K HN -0.017 nan 8.250 nan 0.000 0.446 38 V N 2.009 121.935 119.914 0.020 0.000 2.353 38 V HA 0.135 4.255 4.120 -0.000 0.000 0.264 38 V C -0.373 175.678 176.094 -0.072 0.000 1.049 38 V CA -0.740 61.554 62.300 -0.009 0.000 0.896 38 V CB 1.033 32.804 31.823 -0.086 0.000 1.025 38 V HN 0.467 nan 8.190 nan 0.000 0.475 39 V N 5.477 125.337 119.914 -0.090 0.000 2.383 39 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 39 V C 0.227 176.117 176.094 -0.338 0.000 1.036 39 V CA -0.604 61.566 62.300 -0.216 0.000 0.889 39 V CB 1.195 32.930 31.823 -0.148 0.000 0.985 39 V HN 0.872 nan 8.190 nan 0.000 0.459 40 E N 4.609 124.530 120.200 -0.464 0.000 2.156 40 E HA 0.620 4.970 4.350 -0.000 0.000 0.279 40 E C -1.396 174.850 176.600 -0.589 0.000 0.965 40 E CA -0.265 55.917 56.400 -0.363 0.000 0.789 40 E CB 1.702 31.274 29.700 -0.213 0.000 1.098 40 E HN 0.542 nan 8.360 nan 0.000 0.397 41 F N 0.458 120.363 119.950 -0.074 0.000 2.577 41 F HA 0.459 4.986 4.527 -0.000 0.000 0.318 41 F C 0.201 175.985 175.800 -0.027 0.000 1.065 41 F CA -0.757 57.207 58.000 -0.060 0.000 0.929 41 F CB 2.431 41.394 39.000 -0.061 0.000 1.237 41 F HN 0.148 nan 8.300 nan 0.000 0.468 42 T N 3.370 118.037 114.554 0.187 0.000 2.881 42 T HA 0.653 5.002 4.350 -0.000 0.000 0.290 42 T C -0.689 174.086 174.700 0.126 0.000 1.000 42 T CA -0.655 61.518 62.100 0.122 0.000 0.978 42 T CB 1.224 70.136 68.868 0.075 0.000 0.997 42 T HN 0.404 nan 8.240 nan 0.000 0.443 43 M N 2.809 122.479 119.600 0.117 0.000 2.386 43 M HA 0.505 4.985 4.480 -0.000 0.000 0.293 43 M C -1.131 175.249 176.300 0.133 0.000 1.120 43 M CA -1.013 54.366 55.300 0.131 0.000 0.909 43 M CB 2.568 35.253 32.600 0.142 0.000 1.661 43 M HN 0.240 nan 8.290 nan 0.000 0.452 44 V N 4.067 124.050 119.914 0.115 0.000 2.427 44 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 44 V C -0.063 176.072 176.094 0.067 0.000 1.034 44 V CA -0.624 61.727 62.300 0.085 0.000 0.893 44 V CB 1.728 33.588 31.823 0.062 0.000 0.982 44 V HN 0.694 nan 8.190 nan 0.000 0.452 45 I N 4.578 125.157 120.570 0.015 0.000 2.395 45 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 45 I C 0.143 176.194 176.117 -0.111 0.000 1.023 45 I CA -0.036 61.193 61.300 -0.119 0.000 1.350 45 I CB 0.716 38.551 38.000 -0.275 0.000 1.409 45 I HN 0.518 nan 8.210 nan 0.000 0.507 46 E N 6.386 126.509 120.200 -0.127 0.000 2.185 46 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 46 E C -0.959 175.571 176.600 -0.115 0.000 0.879 46 E CA -0.567 55.783 56.400 -0.083 0.000 0.756 46 E CB 1.619 31.298 29.700 -0.035 0.000 1.152 46 E HN 0.492 nan 8.360 nan 0.000 0.416 47 E N 3.066 123.218 120.200 -0.080 0.000 2.180 47 E HA 0.157 4.507 4.350 -0.000 0.000 0.283 47 E C -0.109 176.480 176.600 -0.018 0.000 1.061 47 E CA -0.034 56.333 56.400 -0.055 0.000 0.861 47 E CB 0.619 30.318 29.700 -0.000 0.000 1.056 47 E HN 0.291 nan 8.360 nan 0.000 0.407 48 K N 1.966 122.349 120.400 -0.029 0.000 2.542 48 K HA 0.385 4.705 4.320 -0.000 0.000 0.259 48 K C -0.954 175.603 176.600 -0.072 0.000 0.932 48 K CA -1.037 55.233 56.287 -0.029 0.000 0.820 48 K CB 1.673 34.151 32.500 -0.037 0.000 1.345 48 K HN 0.043 nan 8.250 nan 0.000 0.432 49 K N 2.988 123.324 120.400 -0.107 0.000 2.379 49 K HA 0.241 4.561 4.320 -0.000 0.000 0.284 49 K C 0.068 176.560 176.600 -0.179 0.000 1.044 49 K CA -0.236 55.910 56.287 -0.235 0.000 0.974 49 K CB 0.299 32.647 32.500 -0.253 0.000 0.962 49 K HN 0.615 nan 8.250 nan 0.000 0.474 50 I N -0.725 119.714 120.570 -0.218 0.000 2.740 50 I HA 0.454 4.624 4.170 -0.000 0.000 0.303 50 I C -0.648 175.334 176.117 -0.225 0.000 1.044 50 I CA -1.276 59.915 61.300 -0.181 0.000 1.064 50 I CB 1.899 39.808 38.000 -0.152 0.000 1.249 50 I HN 0.077 nan 8.210 nan 0.000 0.433 51 V N 5.490 125.299 119.914 -0.174 0.000 2.394 51 V HA 0.278 4.398 4.120 -0.000 0.000 0.282 51 V C 0.924 176.903 176.094 -0.190 0.000 1.031 51 V CA -0.352 61.840 62.300 -0.180 0.000 0.881 51 V CB 1.415 33.168 31.823 -0.116 0.000 0.982 51 V HN 0.823 nan 8.190 nan 0.000 0.451 52 I N 0.463 120.873 120.570 -0.267 0.000 4.018 52 I HA 0.458 4.628 4.170 -0.000 0.000 0.337 52 I C 0.064 176.091 176.117 -0.149 0.000 1.327 52 I CA -0.074 61.068 61.300 -0.264 0.000 1.100 52 I CB 0.507 38.195 38.000 -0.520 0.000 1.025 52 I HN 0.676 nan 8.210 nan 0.000 0.396 53 D N -1.315 119.021 120.400 -0.107 0.000 2.665 53 D HA 0.180 4.820 4.640 -0.000 0.000 0.287 53 D C -0.308 175.984 176.300 -0.014 0.000 1.266 53 D CA -0.545 53.444 54.000 -0.017 0.000 0.830 53 D CB 0.579 41.421 40.800 0.071 0.000 1.356 53 D HN -0.215 nan 8.370 nan 0.000 0.437 54 D N -0.562 119.843 120.400 0.009 0.000 2.312 54 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 54 D C 1.752 178.060 176.300 0.013 0.000 0.964 54 D CA 1.307 55.311 54.000 0.007 0.000 0.877 54 D CB -0.175 40.632 40.800 0.012 0.000 0.924 54 D HN 0.500 nan 8.370 nan 0.000 0.515 55 A N -0.251 122.588 122.820 0.031 0.000 2.119 55 A HA 0.344 4.664 4.320 -0.000 0.000 0.216 55 A C 1.861 179.459 177.584 0.024 0.000 1.152 55 A CA 1.307 53.370 52.037 0.043 0.000 0.708 55 A CB -0.164 18.891 19.000 0.091 0.000 0.805 55 A HN 0.265 nan 8.150 nan 0.000 0.460 56 G N -1.818 106.980 108.800 -0.003 0.000 2.148 56 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.203 56 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.203 56 G C 0.263 175.130 174.900 -0.055 0.000 0.993 56 G CA 0.133 45.215 45.100 -0.030 0.000 0.661 56 G HN 0.585 nan 8.290 nan 0.000 0.518 57 T N 1.674 116.188 114.554 -0.065 0.000 2.908 57 T HA 0.382 4.732 4.350 -0.000 0.000 0.301 57 T C 0.396 174.952 174.700 -0.241 0.000 1.019 57 T CA 0.701 62.717 62.100 -0.140 0.000 1.152 57 T CB 0.994 69.702 68.868 -0.267 0.000 0.966 57 T HN 0.484 nan 8.240 nan 0.000 0.540 58 E N 1.488 121.560 120.200 -0.213 0.000 2.202 58 E HA 0.610 4.960 4.350 -0.000 0.000 0.272 58 E C -0.876 175.535 176.600 -0.315 0.000 0.951 58 E CA -0.896 55.349 56.400 -0.258 0.000 0.813 58 E CB 1.887 31.467 29.700 -0.201 0.000 1.151 58 E HN 0.235 nan 8.360 nan 0.000 0.398 59 V N 2.278 121.951 119.914 -0.401 0.000 2.735 59 V HA 0.123 4.243 4.120 -0.000 0.000 0.310 59 V C -0.598 175.300 176.094 -0.326 0.000 1.061 59 V CA -0.820 61.250 62.300 -0.383 0.000 0.913 59 V CB 1.842 33.231 31.823 -0.724 0.000 1.005 59 V HN 0.699 nan 8.190 nan 0.000 0.428 60 H N 3.728 122.734 119.070 -0.106 0.000 3.109 60 H HA 0.425 4.981 4.556 -0.000 0.000 0.266 60 H C 0.428 175.670 175.328 -0.143 0.000 1.334 60 H CA 0.160 56.155 56.048 -0.088 0.000 1.456 60 H CB 0.877 30.622 29.762 -0.028 0.000 1.587 60 H HN 0.769 nan 8.280 nan 0.000 0.500 61 A N 3.984 126.752 122.820 -0.087 0.000 2.332 61 A HA 0.480 4.800 4.320 -0.000 0.000 0.258 61 A C 0.358 177.863 177.584 -0.132 0.000 1.087 61 A CA -0.417 51.567 52.037 -0.089 0.000 0.802 61 A CB 0.552 19.515 19.000 -0.063 0.000 1.042 61 A HN 0.706 nan 8.150 nan 0.000 0.489 62 M N 1.721 121.212 119.600 -0.182 0.000 2.053 62 M HA 0.494 4.973 4.480 -0.000 0.000 0.297 62 M C -0.420 175.705 176.300 -0.291 0.000 0.921 62 M CA -0.002 55.129 55.300 -0.281 0.000 0.918 62 M CB 1.859 34.240 32.600 -0.366 0.000 1.499 62 M HN 0.737 nan 8.290 nan 0.000 0.422 63 A N 3.270 125.926 122.820 -0.274 0.000 2.332 63 A HA 0.767 5.086 4.320 -0.000 0.000 0.300 63 A C -1.011 176.488 177.584 -0.140 0.000 1.153 63 A CA -0.529 51.415 52.037 -0.155 0.000 0.764 63 A CB 0.501 19.471 19.000 -0.049 0.000 1.174 63 A HN 0.672 nan 8.150 nan 0.000 0.467 64 F N 2.291 122.246 119.950 0.009 0.000 2.571 64 F HA 0.129 4.656 4.527 -0.000 0.000 0.384 64 F C 1.455 177.292 175.800 0.062 0.000 1.058 64 F CA 1.288 59.316 58.000 0.047 0.000 1.200 64 F CB 0.130 39.223 39.000 0.155 0.000 1.077 64 F HN 0.845 nan 8.300 nan 0.000 0.558 65 N N 2.066 120.905 118.700 0.233 0.000 2.753 65 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 65 N C 1.003 176.582 175.510 0.115 0.000 1.097 65 N CA 1.347 54.495 53.050 0.163 0.000 0.786 65 N CB -1.089 37.510 38.487 0.186 0.000 1.137 65 N HN 1.126 nan 8.380 nan 0.000 0.566 66 G N -2.405 106.443 108.800 0.079 0.000 2.162 66 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 66 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 66 G C 0.116 175.049 174.900 0.054 0.000 0.976 66 G CA 1.420 46.547 45.100 0.046 0.000 0.655 66 G HN 1.383 nan 8.290 nan 0.000 0.533 67 T N -2.736 111.870 114.554 0.087 0.000 2.908 67 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 67 T C -0.627 174.125 174.700 0.086 0.000 1.034 67 T CA -0.567 61.583 62.100 0.083 0.000 1.010 67 T CB 3.009 71.939 68.868 0.104 0.000 1.068 67 T HN 0.798 nan 8.240 nan 0.000 0.481 68 V N 4.275 124.226 119.914 0.061 0.000 2.350 68 V HA 0.478 4.598 4.120 -0.000 0.000 0.285 68 V C -2.062 174.032 176.094 -0.000 0.000 1.014 68 V CA -1.858 60.472 62.300 0.051 0.000 0.831 68 V CB 1.338 33.215 31.823 0.090 0.000 1.000 68 V HN 0.840 nan 8.190 nan 0.000 0.433 69 P HA 0.230 nan 4.420 nan 0.000 0.276 69 P C 0.367 177.738 177.300 0.118 0.000 1.261 69 P CA -0.006 63.096 63.100 0.003 0.000 0.800 69 P CB 0.926 32.583 31.700 -0.073 0.000 1.066 70 G N 0.791 109.705 108.800 0.190 0.000 2.664 70 G HA2 0.266 4.226 3.960 -0.000 0.000 0.242 70 G HA3 0.266 4.226 3.960 -0.000 0.000 0.242 70 G C -2.269 172.821 174.900 0.318 0.000 1.225 70 G CA -0.803 44.484 45.100 0.313 0.000 0.849 70 G HN 0.419 nan 8.290 nan 0.000 0.581 71 P HA 0.129 nan 4.420 nan 0.000 0.272 71 P C -0.392 177.044 177.300 0.227 0.000 1.230 71 P CA -0.618 62.653 63.100 0.286 0.000 0.788 71 P CB 1.090 32.929 31.700 0.231 0.000 0.949 72 L N 2.441 123.737 121.223 0.122 0.000 2.313 72 L HA 0.246 4.586 4.340 -0.000 0.000 0.282 72 L C 0.309 177.171 176.870 -0.014 0.000 1.092 72 L CA 0.185 54.958 54.840 -0.111 0.000 0.831 72 L CB -0.256 41.636 42.059 -0.278 0.000 1.159 72 L HN 0.287 nan 8.230 nan 0.000 0.442 73 M N 5.038 124.577 119.600 -0.101 0.000 2.188 73 M HA 0.421 4.901 4.480 -0.000 0.000 0.357 73 M C -0.885 175.393 176.300 -0.037 0.000 1.204 73 M CA -0.531 54.622 55.300 -0.245 0.000 1.095 73 M CB 1.517 33.592 32.600 -0.876 0.000 1.604 73 M HN 0.261 nan 8.290 nan 0.000 0.464 74 V N 4.630 124.715 119.914 0.285 0.000 2.409 74 V HA 0.687 4.807 4.120 -0.000 0.000 0.291 74 V C -0.187 176.043 176.094 0.228 0.000 1.020 74 V CA -0.707 61.624 62.300 0.052 0.000 0.848 74 V CB 1.559 33.163 31.823 -0.364 0.000 0.990 74 V HN 0.763 nan 8.190 nan 0.000 0.430 75 V N 1.912 121.855 119.914 0.047 0.000 3.156 75 V HA 0.746 4.865 4.120 -0.000 0.000 0.311 75 V C -0.960 175.037 176.094 -0.161 0.000 1.208 75 V CA -0.885 61.442 62.300 0.045 0.000 1.063 75 V CB 2.256 34.111 31.823 0.054 0.000 1.098 75 V HN 0.821 nan 8.190 nan 0.000 0.452 76 H N -0.311 118.790 119.070 0.052 0.000 2.616 76 H HA 0.551 5.107 4.556 -0.000 0.000 0.353 76 H C -0.161 175.172 175.328 0.008 0.000 1.170 76 H CA -0.302 55.772 56.048 0.042 0.000 1.212 76 H CB 1.243 31.027 29.762 0.037 0.000 1.653 76 H HN 0.897 nan 8.280 nan 0.000 0.537 77 Q N 1.304 121.187 119.800 0.138 0.000 2.283 77 Q HA -0.124 4.216 4.340 -0.000 0.000 0.301 77 Q C -0.307 175.697 176.000 0.007 0.000 1.063 77 Q CA 0.669 56.509 55.803 0.061 0.000 0.952 77 Q CB 0.166 28.953 28.738 0.082 0.000 1.166 77 Q HN 0.737 nan 8.270 nan 0.000 0.381 78 D N 1.453 121.803 120.400 -0.084 0.000 2.946 78 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 78 D C -0.758 175.402 176.300 -0.234 0.000 1.068 78 D CA 1.192 55.088 54.000 -0.174 0.000 1.011 78 D CB -0.599 40.148 40.800 -0.088 0.000 1.105 78 D HN 0.602 nan 8.370 nan 0.000 0.425 79 D N -0.676 119.635 120.400 -0.148 0.000 2.363 79 D HA 0.197 4.837 4.640 -0.000 0.000 0.240 79 D C 0.416 176.503 176.300 -0.354 0.000 1.236 79 D CA 0.340 54.271 54.000 -0.115 0.000 0.927 79 D CB 0.225 41.019 40.800 -0.012 0.000 1.150 79 D HN 0.065 nan 8.370 nan 0.000 0.458 80 Y N 0.012 120.217 120.300 -0.158 0.000 2.352 80 Y HA 0.372 4.922 4.550 0.000 0.000 0.339 80 Y C 0.219 175.913 175.900 -0.343 0.000 0.992 80 Y CA -0.779 57.161 58.100 -0.266 0.000 1.100 80 Y CB 1.266 39.614 38.460 -0.187 0.000 1.192 80 Y HN 0.113 nan 8.280 nan 0.000 0.458 81 L N 3.812 124.712 121.223 -0.538 0.000 2.264 81 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 81 L C -0.465 176.179 176.870 -0.377 0.000 1.044 81 L CA -0.317 54.217 54.840 -0.509 0.000 0.807 81 L CB 0.769 42.237 42.059 -0.984 0.000 1.192 81 L HN 0.713 nan 8.230 nan 0.000 0.425 82 E N 5.160 125.291 120.200 -0.116 0.000 2.141 82 E HA 0.297 4.647 4.350 -0.000 0.000 0.259 82 E C -1.537 175.089 176.600 0.043 0.000 0.883 82 E CA -0.798 55.571 56.400 -0.053 0.000 0.744 82 E CB 1.395 31.060 29.700 -0.058 0.000 1.150 82 E HN 0.497 nan 8.360 nan 0.000 0.420 83 L N 4.185 125.452 121.223 0.073 0.000 2.296 83 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 83 L C -0.741 176.196 176.870 0.112 0.000 1.023 83 L CA -0.056 54.868 54.840 0.141 0.000 0.812 83 L CB 1.788 43.967 42.059 0.199 0.000 1.223 83 L HN 0.360 nan 8.230 nan 0.000 0.421 84 T N 6.605 121.219 114.554 0.100 0.000 2.727 84 T HA 0.439 4.789 4.350 -0.000 0.000 0.298 84 T C -0.534 174.225 174.700 0.099 0.000 0.942 84 T CA -0.003 62.146 62.100 0.083 0.000 0.997 84 T CB 0.341 69.245 68.868 0.059 0.000 0.917 84 T HN 0.461 nan 8.240 nan 0.000 0.487 85 L N 5.798 127.084 121.223 0.105 0.000 2.313 85 L HA 0.658 4.998 4.340 -0.000 0.000 0.283 85 L C -1.075 175.860 176.870 0.109 0.000 1.013 85 L CA -0.515 54.399 54.840 0.123 0.000 0.816 85 L CB 0.817 42.966 42.059 0.149 0.000 1.236 85 L HN 0.589 nan 8.230 nan 0.000 0.419 86 I N 4.574 125.206 120.570 0.104 0.000 2.406 86 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 86 I C -0.521 175.644 176.117 0.080 0.000 0.999 86 I CA -0.569 60.781 61.300 0.083 0.000 1.124 86 I CB 1.721 39.762 38.000 0.067 0.000 1.289 86 I HN 0.539 nan 8.210 nan 0.000 0.441 87 N N 8.341 127.091 118.700 0.083 0.000 2.609 87 N HA 0.411 5.151 4.740 -0.000 0.000 0.234 87 N C -2.724 172.830 175.510 0.073 0.000 1.001 87 N CA -2.189 50.916 53.050 0.091 0.000 0.926 87 N CB 1.067 39.636 38.487 0.137 0.000 1.130 87 N HN 0.138 nan 8.380 nan 0.000 0.510 88 P HA 0.046 nan 4.420 nan 0.000 0.269 88 P C 0.576 177.904 177.300 0.047 0.000 1.215 88 P CA 0.022 63.149 63.100 0.046 0.000 0.780 88 P CB 0.522 32.244 31.700 0.036 0.000 0.898 89 E N 0.454 120.678 120.200 0.039 0.000 2.333 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 89 E C 0.883 177.503 176.600 0.034 0.000 1.007 89 E CA 1.560 57.981 56.400 0.035 0.000 0.845 89 E CB -0.944 28.772 29.700 0.028 0.000 0.766 89 E HN 0.495 nan 8.360 nan 0.000 0.507 90 T N -1.367 113.207 114.554 0.033 0.000 3.035 90 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 90 T C 0.888 175.610 174.700 0.037 0.000 1.109 90 T CA 0.104 62.223 62.100 0.031 0.000 1.119 90 T CB -0.213 68.671 68.868 0.027 0.000 0.900 90 T HN -0.037 nan 8.240 nan 0.000 0.503 91 N N 2.096 120.825 118.700 0.048 0.000 2.424 91 N HA 0.248 4.988 4.740 -0.000 0.000 0.257 91 N C 1.382 176.928 175.510 0.059 0.000 1.250 91 N CA 0.612 53.702 53.050 0.067 0.000 0.946 91 N CB 1.301 39.854 38.487 0.111 0.000 1.175 91 N HN 0.504 nan 8.380 nan 0.000 0.477 92 T N -2.893 111.696 114.554 0.059 0.000 2.985 92 T HA 0.341 4.690 4.350 -0.000 0.000 0.254 92 T C 0.629 175.335 174.700 0.010 0.000 1.021 92 T CA 0.046 62.165 62.100 0.032 0.000 0.957 92 T CB 0.015 68.900 68.868 0.027 0.000 1.047 92 T HN 0.204 nan 8.240 nan 0.000 0.511 93 L N 1.683 122.898 121.223 -0.013 0.000 2.330 93 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 93 L C 0.216 176.929 176.870 -0.262 0.000 1.013 93 L CA -1.406 53.352 54.840 -0.136 0.000 0.816 93 L CB 1.924 43.862 42.059 -0.202 0.000 1.287 93 L HN 0.154 nan 8.230 nan 0.000 0.435 94 M N 2.156 121.625 119.600 -0.218 0.000 2.238 94 M HA 0.257 4.737 4.480 -0.000 0.000 0.347 94 M C -1.011 175.063 176.300 -0.377 0.000 1.173 94 M CA 0.531 55.721 55.300 -0.183 0.000 1.147 94 M CB 0.191 32.738 32.600 -0.088 0.000 1.547 94 M HN 0.536 nan 8.290 nan 0.000 0.455 95 H N 2.639 121.731 119.070 0.037 0.000 2.946 95 H HA 0.583 5.139 4.556 -0.000 0.000 0.365 95 H C -0.919 174.425 175.328 0.028 0.000 1.197 95 H CA -0.662 55.398 56.048 0.021 0.000 1.131 95 H CB 1.911 31.686 29.762 0.021 0.000 1.849 95 H HN 0.803 nan 8.280 nan 0.000 0.555 96 N N 0.383 119.196 118.700 0.188 0.000 3.439 96 N HA 0.375 5.115 4.740 -0.000 0.000 0.313 96 N C -1.523 174.112 175.510 0.208 0.000 1.598 96 N CA -0.696 52.446 53.050 0.154 0.000 0.830 96 N CB 1.837 40.371 38.487 0.078 0.000 1.849 96 N HN 0.619 nan 8.380 nan 0.000 0.598 97 I N -0.498 120.138 120.570 0.111 0.000 2.607 97 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 97 I C -1.831 174.206 176.117 -0.132 0.000 1.129 97 I CA -0.489 60.802 61.300 -0.014 0.000 1.042 97 I CB 1.810 39.688 38.000 -0.203 0.000 1.242 97 I HN 0.578 nan 8.210 nan 0.000 0.421 98 D N 7.317 127.555 120.400 -0.271 0.000 2.381 98 D HA 0.321 4.961 4.640 -0.000 0.000 0.235 98 D C -1.484 174.597 176.300 -0.364 0.000 1.068 98 D CA -0.061 53.773 54.000 -0.276 0.000 0.832 98 D CB 0.843 41.405 40.800 -0.398 0.000 1.101 98 D HN 0.214 nan 8.370 nan 0.000 0.515 99 F N 3.051 122.870 119.950 -0.218 0.000 2.371 99 F HA 0.247 4.774 4.527 -0.000 0.000 0.363 99 F C 1.897 177.607 175.800 -0.151 0.000 1.122 99 F CA -0.517 57.336 58.000 -0.245 0.000 1.129 99 F CB 1.065 39.723 39.000 -0.570 0.000 1.173 99 F HN 0.512 nan 8.300 nan 0.000 0.489 100 H N 1.997 121.087 119.070 0.034 0.000 2.489 100 H HA -0.141 4.415 4.556 -0.000 0.000 0.293 100 H C 1.943 177.223 175.328 -0.081 0.000 1.066 100 H CA 0.617 56.707 56.048 0.070 0.000 1.305 100 H CB 0.422 30.330 29.762 0.243 0.000 1.386 100 H HN 0.757 nan 8.280 nan 0.000 0.551 101 A N 1.028 123.687 122.820 -0.268 0.000 2.119 101 A HA 0.232 4.552 4.320 -0.000 0.000 0.217 101 A C 1.405 178.601 177.584 -0.647 0.000 1.153 101 A CA 0.618 52.050 52.037 -1.007 0.000 0.692 101 A CB -0.054 18.423 19.000 -0.870 0.000 0.799 101 A HN 0.329 nan 8.150 nan 0.000 0.458 102 A N -0.927 121.500 122.820 -0.655 0.000 2.269 102 A HA 0.628 4.948 4.320 -0.000 0.000 0.319 102 A C -0.064 177.337 177.584 -0.304 0.000 1.110 102 A CA -0.225 51.379 52.037 -0.721 0.000 0.847 102 A CB 0.526 18.763 19.000 -1.272 0.000 1.161 102 A HN 0.150 nan 8.150 nan 0.000 0.497 103 T N 0.675 115.121 114.554 -0.181 0.000 2.791 103 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 103 T C 0.058 174.727 174.700 -0.051 0.000 0.999 103 T CA 0.520 62.569 62.100 -0.085 0.000 0.952 103 T CB 0.820 69.662 68.868 -0.043 0.000 0.938 103 T HN 2.154 nan 8.240 nan 0.000 0.444 104 G N 1.878 110.652 108.800 -0.042 0.000 2.539 104 G HA2 0.425 4.385 3.960 -0.000 0.000 0.686 104 G HA3 0.425 4.385 3.960 -0.000 0.000 0.686 104 G C 0.147 175.038 174.900 -0.015 0.000 1.258 104 G CA -0.295 44.795 45.100 -0.018 0.000 0.846 104 G HN 1.722 nan 8.290 nan 0.000 0.647 105 A N -0.384 122.435 122.820 -0.001 0.000 2.640 105 A HA 0.094 4.414 4.320 -0.000 0.000 0.300 105 A C 1.480 179.066 177.584 0.003 0.000 1.499 105 A CA 1.641 53.683 52.037 0.007 0.000 0.759 105 A CB -1.893 17.117 19.000 0.017 0.000 1.048 105 A HN 2.574 nan 8.150 nan 0.000 0.450 106 L N -4.104 117.118 121.223 -0.002 0.000 3.865 106 L HA -0.264 4.076 4.340 -0.000 0.000 0.408 106 L C 1.604 178.467 176.870 -0.011 0.000 1.209 106 L CA 0.805 55.645 54.840 0.000 0.000 0.940 106 L CB -1.956 40.111 42.059 0.013 0.000 1.971 106 L HN 2.390 nan 8.230 nan 0.000 0.899 107 G N -1.940 106.840 108.800 -0.032 0.000 2.179 107 G HA2 0.057 4.017 3.960 -0.000 0.000 0.260 107 G HA3 0.057 4.017 3.960 -0.000 0.000 0.260 107 G C 1.096 175.974 174.900 -0.037 0.000 0.977 107 G CA 0.595 45.660 45.100 -0.058 0.000 0.641 107 G HN 1.795 nan 8.290 nan 0.000 0.533 108 G N -1.678 107.120 108.800 -0.003 0.000 2.284 108 G HA2 0.159 4.119 3.960 -0.000 0.000 0.201 108 G HA3 0.159 4.119 3.960 -0.000 0.000 0.201 108 G C 1.902 176.832 174.900 0.050 0.000 0.998 108 G CA 1.079 46.210 45.100 0.052 0.000 0.651 108 G HN 1.804 nan 8.290 nan 0.000 0.489 109 G N 0.948 109.759 108.800 0.019 0.000 2.442 109 G HA2 0.191 4.151 3.960 -0.000 0.000 0.219 109 G HA3 0.191 4.151 3.960 -0.000 0.000 0.219 109 G C 1.753 176.671 174.900 0.029 0.000 1.141 109 G CA 1.834 46.946 45.100 0.020 0.000 0.763 109 G HN 1.469 nan 8.290 nan 0.000 0.554 110 G N 0.213 109.028 108.800 0.025 0.000 2.509 110 G HA2 0.026 3.986 3.960 -0.000 0.000 0.218 110 G HA3 0.026 3.986 3.960 -0.000 0.000 0.218 110 G C 1.451 176.369 174.900 0.031 0.000 1.124 110 G CA 0.394 45.509 45.100 0.025 0.000 0.776 110 G HN 0.456 nan 8.290 nan 0.000 0.547 111 L N 0.433 121.681 121.223 0.041 0.000 2.766 111 L HA 0.199 4.539 4.340 -0.000 0.000 0.242 111 L C 1.723 178.628 176.870 0.059 0.000 1.136 111 L CA 0.815 55.684 54.840 0.048 0.000 0.933 111 L CB 0.647 42.738 42.059 0.054 0.000 1.241 111 L HN 0.250 nan 8.230 nan 0.000 0.522 112 T N -5.063 109.530 114.554 0.064 0.000 3.231 112 T HA 0.202 4.552 4.350 -0.000 0.000 0.292 112 T C 0.348 175.094 174.700 0.076 0.000 1.001 112 T CA -0.415 61.733 62.100 0.080 0.000 0.920 112 T CB -0.037 68.894 68.868 0.104 0.000 1.140 112 T HN 0.059 nan 8.240 nan 0.000 0.525 113 E N 2.688 122.920 120.200 0.054 0.000 2.238 113 E HA 0.288 4.637 4.350 -0.000 0.000 0.264 113 E C -0.018 176.610 176.600 0.048 0.000 1.136 113 E CA -0.113 56.313 56.400 0.044 0.000 0.929 113 E CB 0.190 29.903 29.700 0.022 0.000 1.010 113 E HN 0.704 nan 8.360 nan 0.000 0.440 114 I N 0.614 121.223 120.570 0.065 0.000 2.406 114 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 114 I C -0.325 175.827 176.117 0.059 0.000 0.999 114 I CA -1.051 60.289 61.300 0.067 0.000 1.124 114 I CB 1.460 39.513 38.000 0.088 0.000 1.289 114 I HN 0.159 nan 8.210 nan 0.000 0.441 115 N N 5.953 124.677 118.700 0.040 0.000 2.424 115 N HA 0.350 5.090 4.740 -0.000 0.000 0.257 115 N C -2.598 172.942 175.510 0.049 0.000 1.250 115 N CA -1.137 51.931 53.050 0.029 0.000 0.946 115 N CB 0.309 38.807 38.487 0.018 0.000 1.175 115 N HN 0.449 nan 8.380 nan 0.000 0.477 116 P HA 0.011 nan 4.420 nan 0.000 0.262 116 P C 0.586 177.912 177.300 0.044 0.000 1.182 116 P CA 0.985 64.118 63.100 0.056 0.000 0.761 116 P CB 0.367 32.095 31.700 0.046 0.000 0.795 117 G N 1.445 110.273 108.800 0.046 0.000 2.175 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 117 G C -0.069 174.854 174.900 0.038 0.000 0.982 117 G CA -0.286 44.836 45.100 0.037 0.000 0.641 117 G HN 0.548 nan 8.290 nan 0.000 0.527 118 E N -0.019 120.208 120.200 0.047 0.000 2.263 118 E HA 0.638 4.988 4.350 -0.000 0.000 0.264 118 E C 0.084 176.718 176.600 0.056 0.000 0.923 118 E CA -0.794 55.634 56.400 0.047 0.000 0.802 118 E CB 1.552 31.279 29.700 0.045 0.000 1.228 118 E HN 0.492 nan 8.360 nan 0.000 0.417 119 K N -0.323 120.109 120.400 0.052 0.000 2.433 119 K HA 0.735 5.055 4.320 -0.000 0.000 0.252 119 K C -0.958 175.677 176.600 0.058 0.000 1.015 119 K CA -0.735 55.588 56.287 0.060 0.000 0.860 119 K CB 2.398 34.930 32.500 0.053 0.000 1.359 119 K HN 0.390 nan 8.250 nan 0.000 0.452 120 T N 0.271 114.865 114.554 0.067 0.000 2.853 120 T HA 0.526 4.876 4.350 -0.000 0.000 0.311 120 T C -1.778 172.964 174.700 0.070 0.000 1.307 120 T CA -0.812 61.327 62.100 0.065 0.000 1.019 120 T CB 0.976 69.888 68.868 0.074 0.000 1.264 120 T HN 0.574 nan 8.240 nan 0.000 0.497 121 I N 3.745 124.352 120.570 0.061 0.000 2.439 121 I HA 0.503 4.673 4.170 -0.000 0.000 0.285 121 I C -1.095 175.062 176.117 0.067 0.000 1.021 121 I CA -0.904 60.432 61.300 0.060 0.000 1.091 121 I CB 1.813 39.834 38.000 0.036 0.000 1.242 121 I HN 0.390 nan 8.210 nan 0.000 0.439 122 L N 7.331 128.611 121.223 0.094 0.000 2.307 122 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 122 L C -0.459 176.464 176.870 0.088 0.000 1.023 122 L CA -0.142 54.767 54.840 0.114 0.000 0.810 122 L CB 1.373 43.543 42.059 0.184 0.000 1.231 122 L HN 0.580 nan 8.230 nan 0.000 0.423 123 R N 4.764 125.311 120.500 0.079 0.000 2.494 123 R HA 0.642 4.982 4.340 -0.000 0.000 0.305 123 R C -1.763 174.616 176.300 0.132 0.000 0.959 123 R CA -0.575 55.547 56.100 0.037 0.000 0.864 123 R CB 1.165 31.470 30.300 0.009 0.000 1.159 123 R HN 0.663 nan 8.270 nan 0.000 0.446 124 F N 0.780 120.704 119.950 -0.043 0.000 2.599 124 F HA 0.500 5.027 4.527 -0.000 0.000 0.311 124 F C -1.131 174.622 175.800 -0.078 0.000 1.076 124 F CA -1.257 56.708 58.000 -0.060 0.000 0.937 124 F CB 1.284 40.182 39.000 -0.170 0.000 1.282 124 F HN 0.271 nan 8.300 nan 0.000 0.460 125 K N 2.253 122.661 120.400 0.013 0.000 2.297 125 K HA 0.634 4.954 4.320 -0.000 0.000 0.286 125 K C -0.336 176.180 176.600 -0.139 0.000 1.053 125 K CA -0.433 55.634 56.287 -0.367 0.000 0.940 125 K CB 1.112 33.396 32.500 -0.360 0.000 1.019 125 K HN 0.932 nan 8.250 nan 0.000 0.475 126 A N 4.005 126.655 122.820 -0.283 0.000 3.004 126 A HA 0.069 4.389 4.320 -0.000 0.000 0.286 126 A C 1.065 178.588 177.584 -0.101 0.000 1.632 126 A CA -0.331 51.635 52.037 -0.118 0.000 1.339 126 A CB -0.622 18.278 19.000 -0.167 0.000 1.136 126 A HN 0.924 nan 8.150 nan 0.000 0.577 127 T N -1.320 113.191 114.554 -0.072 0.000 3.055 127 T HA 0.071 4.421 4.350 -0.000 0.000 0.265 127 T C 0.640 175.343 174.700 0.004 0.000 1.111 127 T CA 0.924 62.995 62.100 -0.048 0.000 1.118 127 T CB -0.184 68.663 68.868 -0.036 0.000 0.909 127 T HN 0.507 nan 8.240 nan 0.000 0.501 128 K N 2.443 122.858 120.400 0.025 0.000 2.376 128 K HA 0.461 4.781 4.320 -0.000 0.000 0.257 128 K C -3.077 173.670 176.600 0.245 0.000 0.939 128 K CA -2.453 53.915 56.287 0.136 0.000 0.809 128 K CB 2.337 34.958 32.500 0.201 0.000 1.121 128 K HN 0.066 nan 8.250 nan 0.000 0.425 129 P HA 0.334 nan 4.420 nan 0.000 0.285 129 P C -0.308 177.070 177.300 0.130 0.000 1.259 129 P CA -0.079 63.185 63.100 0.274 0.000 0.794 129 P CB 1.600 33.469 31.700 0.282 0.000 0.940 130 G N 1.016 109.801 108.800 -0.026 0.000 2.341 130 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 130 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 130 G C -1.152 173.396 174.900 -0.586 0.000 1.298 130 G CA -0.397 44.129 45.100 -0.957 0.000 0.868 130 G HN 0.487 nan 8.290 nan 0.000 0.540 131 V N -2.041 117.399 119.914 -0.790 0.000 2.539 131 V HA 0.935 5.055 4.120 -0.000 0.000 0.292 131 V C -0.560 175.246 176.094 -0.480 0.000 1.045 131 V CA -0.923 61.171 62.300 -0.343 0.000 0.945 131 V CB 0.946 32.638 31.823 -0.219 0.000 0.993 131 V HN 0.778 nan 8.190 nan 0.000 0.464 132 F N 1.300 121.215 119.950 -0.057 0.000 2.591 132 F HA 0.598 5.125 4.527 0.000 0.000 0.309 132 F C 0.011 175.799 175.800 -0.019 0.000 1.098 132 F CA -1.013 56.996 58.000 0.015 0.000 0.937 132 F CB 2.189 41.237 39.000 0.080 0.000 1.250 132 F HN 0.422 nan 8.300 nan 0.000 0.447 133 V N 2.919 122.897 119.914 0.106 0.000 2.740 133 V HA 0.052 4.172 4.120 -0.000 0.000 0.303 133 V C -0.655 175.323 176.094 -0.194 0.000 1.054 133 V CA -0.014 62.199 62.300 -0.145 0.000 1.106 133 V CB 0.468 32.132 31.823 -0.264 0.000 0.957 133 V HN 0.635 nan 8.190 nan 0.000 0.486 134 Y N 3.114 123.264 120.300 -0.249 0.000 2.524 134 Y HA 0.878 5.428 4.550 -0.000 0.000 0.344 134 Y C -0.503 175.248 175.900 -0.248 0.000 1.012 134 Y CA -1.434 56.403 58.100 -0.439 0.000 1.068 134 Y CB 1.505 39.505 38.460 -0.768 0.000 1.249 134 Y HN 0.857 nan 8.280 nan 0.000 0.468 135 H N -0.215 118.826 119.070 -0.049 0.000 3.037 135 H HA 0.458 5.014 4.556 -0.000 0.000 0.336 135 H C -1.534 173.942 175.328 0.246 0.000 1.323 135 H CA -1.498 54.630 56.048 0.135 0.000 1.159 135 H CB 0.629 30.408 29.762 0.027 0.000 1.882 135 H HN 1.136 nan 8.280 nan 0.000 0.535 136 C N 1.914 121.526 119.300 0.520 0.000 2.676 136 C HA 0.736 5.196 4.460 -0.000 0.000 0.416 136 C C 0.746 175.922 174.990 0.310 0.000 1.299 136 C CA 0.741 59.966 59.018 0.346 0.000 2.048 136 C CB -1.083 26.811 27.740 0.257 0.000 2.713 136 C HN 0.987 nan 8.230 nan 0.000 0.624 137 A N 6.460 129.364 122.820 0.141 0.000 3.307 137 A HA 0.516 4.836 4.320 -0.000 0.000 0.289 137 A C -2.926 174.658 177.584 0.000 0.000 1.138 137 A CA -0.690 51.420 52.037 0.121 0.000 0.860 137 A CB 0.265 19.375 19.000 0.182 0.000 1.318 137 A HN 0.706 nan 8.150 nan 0.000 0.551 138 P HA 0.364 nan 4.420 nan 0.000 0.276 138 P C -2.678 174.589 177.300 -0.056 0.000 1.253 138 P CA -1.086 61.926 63.100 -0.146 0.000 0.766 138 P CB 0.241 31.732 31.700 -0.349 0.000 0.845 139 P HA -0.029 nan 4.420 nan 0.000 0.261 139 P C 1.188 178.496 177.300 0.013 0.000 1.173 139 P CA 1.501 64.606 63.100 0.008 0.000 0.760 139 P CB 0.020 31.724 31.700 0.006 0.000 0.783 140 G N 2.964 111.784 108.800 0.034 0.000 2.205 140 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 140 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 140 G C 0.549 175.500 174.900 0.085 0.000 0.980 140 G CA 0.116 45.243 45.100 0.046 0.000 0.632 140 G HN 0.496 nan 8.290 nan 0.000 0.533 141 M N 0.633 120.296 119.600 0.104 0.000 2.625 141 M HA 0.301 4.781 4.480 -0.000 0.000 0.396 141 M C 1.919 178.382 176.300 0.273 0.000 1.174 141 M CA 0.026 55.466 55.300 0.234 0.000 0.898 141 M CB 0.515 33.268 32.600 0.255 0.000 1.450 141 M HN 0.062 nan 8.290 nan 0.000 0.522 142 V N 2.263 122.280 119.914 0.171 0.000 2.223 142 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 142 V C -0.351 175.864 176.094 0.201 0.000 1.045 142 V CA 2.191 64.587 62.300 0.159 0.000 1.000 142 V CB -1.841 30.060 31.823 0.131 0.000 0.635 142 V HN 0.251 nan 8.190 nan 0.000 0.445 143 P HA -0.187 nan 4.420 nan 0.000 0.218 143 P C 1.430 178.876 177.300 0.244 0.000 1.149 143 P CA 1.559 64.742 63.100 0.138 0.000 0.817 143 P CB -0.193 31.547 31.700 0.067 0.000 0.785 144 W N 1.213 122.598 121.300 0.142 0.000 2.338 144 W HA -0.184 4.476 4.660 -0.000 0.000 0.304 144 W C 2.477 179.109 176.519 0.188 0.000 1.212 144 W CA 1.663 59.115 57.345 0.178 0.000 1.264 144 W CB -1.303 28.336 29.460 0.298 0.000 1.142 144 W HN 0.119 nan 8.180 nan 0.000 0.512 145 H N -1.526 117.567 119.070 0.038 0.000 2.357 145 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 145 H C 2.189 177.478 175.328 -0.064 0.000 1.082 145 H CA 1.975 57.952 56.048 -0.119 0.000 1.342 145 H CB -0.471 29.302 29.762 0.018 0.000 1.389 145 H HN -0.005 nan 8.280 nan 0.000 0.511 146 V N 1.298 121.295 119.914 0.137 0.000 2.295 146 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 146 V C 2.715 178.817 176.094 0.013 0.000 1.049 146 V CA 1.740 64.071 62.300 0.052 0.000 1.024 146 V CB -0.513 31.290 31.823 -0.035 0.000 0.648 146 V HN 0.392 nan 8.190 nan 0.000 0.447 147 V N -2.721 117.225 119.914 0.053 0.000 3.573 147 V HA 0.091 4.211 4.120 -0.000 0.000 0.270 147 V C 1.645 177.834 176.094 0.159 0.000 1.221 147 V CA 1.437 63.798 62.300 0.102 0.000 1.163 147 V CB -0.153 31.809 31.823 0.230 0.000 0.847 147 V HN 0.420 nan 8.190 nan 0.000 0.468 148 S N 0.825 116.544 115.700 0.032 0.000 2.605 148 S HA 0.472 4.942 4.470 -0.000 0.000 0.217 148 S C 1.583 176.233 174.600 0.083 0.000 0.958 148 S CA 0.695 58.904 58.200 0.015 0.000 0.919 148 S CB 0.225 63.211 63.200 -0.357 0.000 0.780 148 S HN 1.323 nan 8.310 nan 0.000 0.507 149 G N 1.452 110.282 108.800 0.051 0.000 2.176 149 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 149 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 149 G C 0.232 175.134 174.900 0.003 0.000 0.986 149 G CA -0.017 45.099 45.100 0.027 0.000 0.643 149 G HN 0.478 nan 8.290 nan 0.000 0.522 150 M N 1.776 121.366 119.600 -0.018 0.000 3.586 150 M HA 0.406 4.886 4.480 -0.000 0.000 0.225 150 M C 0.298 176.750 176.300 0.253 0.000 1.428 150 M CA 0.232 55.517 55.300 -0.024 0.000 1.613 150 M CB -0.689 31.814 32.600 -0.162 0.000 1.063 150 M HN 0.577 nan 8.290 nan 0.000 0.593 151 N N -0.301 118.547 118.700 0.247 0.000 2.710 151 N HA 0.864 5.604 4.740 -0.000 0.000 0.257 151 N C -0.796 174.604 175.510 -0.184 0.000 1.327 151 N CA -0.889 52.212 53.050 0.085 0.000 0.861 151 N CB 1.342 39.831 38.487 0.003 0.000 1.532 151 N HN 0.159 nan 8.380 nan 0.000 0.499 152 G N -0.791 107.528 108.800 -0.803 0.000 2.793 152 G HA2 0.894 4.854 3.960 -0.000 0.000 0.248 152 G HA3 0.894 4.854 3.960 -0.000 0.000 0.248 152 G C -1.761 172.618 174.900 -0.868 0.000 1.198 152 G CA -0.290 44.322 45.100 -0.814 0.000 0.865 152 G HN 1.079 nan 8.290 nan 0.000 0.534 153 A N -0.978 121.429 122.820 -0.688 0.000 2.609 153 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 153 A C -1.067 176.489 177.584 -0.046 0.000 1.096 153 A CA -0.171 51.668 52.037 -0.331 0.000 0.684 153 A CB 1.205 19.971 19.000 -0.391 0.000 1.282 153 A HN 1.886 nan 8.150 nan 0.000 0.412 154 I N -1.652 118.978 120.570 0.101 0.000 2.846 154 I HA 0.857 5.027 4.170 -0.000 0.000 0.307 154 I C -0.675 175.475 176.117 0.055 0.000 1.053 154 I CA -1.125 60.226 61.300 0.085 0.000 1.050 154 I CB 2.187 40.304 38.000 0.195 0.000 1.239 154 I HN 0.777 nan 8.210 nan 0.000 0.439 155 M N 5.053 124.652 119.600 -0.001 0.000 2.181 155 M HA 0.541 5.021 4.480 -0.000 0.000 0.323 155 M C -1.822 174.514 176.300 0.061 0.000 1.004 155 M CA -0.702 54.619 55.300 0.035 0.000 0.941 155 M CB 1.756 34.327 32.600 -0.049 0.000 1.579 155 M HN 0.547 nan 8.290 nan 0.000 0.427 156 V N 6.835 126.851 119.914 0.170 0.000 2.294 156 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 156 V C -0.014 176.191 176.094 0.184 0.000 1.027 156 V CA -0.582 61.796 62.300 0.130 0.000 0.823 156 V CB 0.655 32.584 31.823 0.177 0.000 1.030 156 V HN 0.827 nan 8.190 nan 0.000 0.457 157 L N 7.140 128.362 121.223 -0.002 0.000 2.417 157 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 157 L C -2.067 174.871 176.870 0.113 0.000 1.158 157 L CA -1.550 53.289 54.840 -0.003 0.000 0.819 157 L CB 0.954 42.882 42.059 -0.219 0.000 1.112 157 L HN 0.370 nan 8.230 nan 0.000 0.458 158 P HA 0.083 nan 4.420 nan 0.000 0.269 158 P C -0.002 177.420 177.300 0.203 0.000 1.215 158 P CA -0.180 63.003 63.100 0.139 0.000 0.780 158 P CB 0.492 32.245 31.700 0.088 0.000 0.898 159 R N 1.553 122.146 120.500 0.156 0.000 2.159 159 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 159 R C 0.915 177.246 176.300 0.051 0.000 1.131 159 R CA 1.147 57.305 56.100 0.097 0.000 0.982 159 R CB -0.190 30.126 30.300 0.026 0.000 0.868 159 R HN 0.561 nan 8.270 nan 0.000 0.453 160 E N 0.447 120.696 120.200 0.083 0.000 2.403 160 E HA 0.128 4.478 4.350 -0.000 0.000 0.188 160 E C 0.792 177.466 176.600 0.123 0.000 1.056 160 E CA 0.349 56.812 56.400 0.104 0.000 0.892 160 E CB 0.453 30.234 29.700 0.135 0.000 1.049 160 E HN 0.416 nan 8.360 nan 0.000 0.465 161 G N 1.173 110.020 108.800 0.078 0.000 2.750 161 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.228 161 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.228 161 G C -0.239 174.598 174.900 -0.106 0.000 1.367 161 G CA -0.560 44.524 45.100 -0.028 0.000 0.871 161 G HN 0.195 nan 8.290 nan 0.000 0.560 162 L N 0.499 121.564 121.223 -0.264 0.000 2.395 162 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 162 L C 0.619 177.265 176.870 -0.372 0.000 1.133 162 L CA -0.457 54.178 54.840 -0.341 0.000 0.812 162 L CB 1.074 42.895 42.059 -0.398 0.000 1.125 162 L HN 0.689 nan 8.230 nan 0.000 0.452 163 H N -1.072 117.928 119.070 -0.117 0.000 2.928 163 H HA 0.284 4.840 4.556 -0.000 0.000 0.371 163 H C -0.797 174.510 175.328 -0.035 0.000 1.186 163 H CA -0.898 55.096 56.048 -0.089 0.000 1.134 163 H CB 1.419 31.151 29.762 -0.049 0.000 1.824 163 H HN 0.633 nan 8.280 nan 0.000 0.554 164 D N -0.165 120.203 120.400 -0.053 0.000 2.398 164 D HA 0.089 4.729 4.640 -0.000 0.000 0.264 164 D C 1.611 177.941 176.300 0.049 0.000 1.263 164 D CA -0.144 53.781 54.000 -0.125 0.000 1.037 164 D CB -0.054 40.565 40.800 -0.302 0.000 1.101 164 D HN 0.654 nan 8.370 nan 0.000 0.551 165 G N -1.214 107.608 108.800 0.038 0.000 2.498 165 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 165 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 165 G C 0.995 175.922 174.900 0.045 0.000 1.119 165 G CA 0.351 45.485 45.100 0.056 0.000 0.766 165 G HN 0.319 nan 8.290 nan 0.000 0.552 166 K N -0.284 120.138 120.400 0.036 0.000 2.564 166 K HA 0.278 4.597 4.320 -0.000 0.000 0.205 166 K C 1.274 177.888 176.600 0.022 0.000 1.053 166 K CA 0.264 56.566 56.287 0.024 0.000 1.072 166 K CB 0.871 33.385 32.500 0.022 0.000 0.822 166 K HN 0.289 nan 8.250 nan 0.000 0.497 167 G N 1.484 110.304 108.800 0.033 0.000 2.175 167 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 167 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 167 G C -0.003 174.978 174.900 0.135 0.000 0.982 167 G CA 0.015 45.130 45.100 0.025 0.000 0.641 167 G HN 0.209 nan 8.290 nan 0.000 0.527 168 K N 1.299 121.758 120.400 0.098 0.000 2.276 168 K HA 0.705 5.025 4.320 -0.000 0.000 0.283 168 K C 0.777 177.368 176.600 -0.015 0.000 1.044 168 K CA 0.563 56.883 56.287 0.055 0.000 0.944 168 K CB 1.263 33.750 32.500 -0.023 0.000 1.012 168 K HN 0.699 nan 8.250 nan 0.000 0.472 169 A N 4.003 126.756 122.820 -0.112 0.000 2.511 169 A HA 0.214 4.534 4.320 -0.000 0.000 0.242 169 A C -0.521 176.833 177.584 -0.384 0.000 1.069 169 A CA 0.073 51.825 52.037 -0.476 0.000 0.763 169 A CB -0.229 18.562 19.000 -0.348 0.000 1.001 169 A HN 0.669 nan 8.150 nan 0.000 0.498 170 L N 2.838 123.781 121.223 -0.466 0.000 2.319 170 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 170 L C -0.322 176.430 176.870 -0.197 0.000 1.005 170 L CA -0.239 54.328 54.840 -0.455 0.000 0.828 170 L CB 2.090 43.665 42.059 -0.808 0.000 1.227 170 L HN 0.692 nan 8.230 nan 0.000 0.415 171 T N 1.882 116.437 114.554 0.003 0.000 2.815 171 T HA 0.420 4.770 4.350 -0.000 0.000 0.289 171 T C -0.564 174.271 174.700 0.224 0.000 1.000 171 T CA -0.472 61.629 62.100 0.001 0.000 0.958 171 T CB 0.497 69.313 68.868 -0.087 0.000 0.944 171 T HN 0.296 nan 8.240 nan 0.000 0.442 172 Y N 0.839 121.287 120.300 0.247 0.000 2.301 172 Y HA 0.488 5.038 4.550 -0.000 0.000 0.328 172 Y C 0.790 176.685 175.900 -0.007 0.000 1.242 172 Y CA -1.060 57.066 58.100 0.045 0.000 1.323 172 Y CB 0.526 38.951 38.460 -0.057 0.000 1.266 172 Y HN 0.408 nan 8.280 nan 0.000 0.527 173 D N 0.917 121.394 120.400 0.128 0.000 2.183 173 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 173 D C 0.104 176.473 176.300 0.114 0.000 0.962 173 D CA 1.169 55.213 54.000 0.073 0.000 0.849 173 D CB 0.278 41.104 40.800 0.043 0.000 0.978 173 D HN 0.743 nan 8.370 nan 0.000 0.488 174 K N -0.307 120.184 120.400 0.153 0.000 2.533 174 K HA 0.583 4.903 4.320 -0.000 0.000 0.272 174 K C -1.467 175.111 176.600 -0.037 0.000 0.985 174 K CA -0.830 55.496 56.287 0.065 0.000 0.876 174 K CB 2.497 34.954 32.500 -0.072 0.000 1.452 174 K HN -0.071 nan 8.250 nan 0.000 0.439 175 I N 1.203 121.664 120.570 -0.182 0.000 2.647 175 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 175 I C -1.897 174.026 176.117 -0.323 0.000 1.078 175 I CA -0.904 60.225 61.300 -0.286 0.000 1.048 175 I CB 1.700 39.513 38.000 -0.312 0.000 1.239 175 I HN 0.721 nan 8.210 nan 0.000 0.421 176 Y N 5.694 125.959 120.300 -0.059 0.000 2.512 176 Y HA 0.424 4.974 4.550 -0.000 0.000 0.348 176 Y C -1.219 174.664 175.900 -0.028 0.000 0.990 176 Y CA -0.560 57.484 58.100 -0.094 0.000 1.033 176 Y CB 1.844 40.196 38.460 -0.179 0.000 1.259 176 Y HN 0.410 nan 8.280 nan 0.000 0.461 177 Y N 2.456 122.753 120.300 -0.003 0.000 2.345 177 Y HA 0.657 5.207 4.550 -0.000 0.000 0.331 177 Y C -1.471 174.334 175.900 -0.158 0.000 0.959 177 Y CA -1.874 56.183 58.100 -0.071 0.000 1.204 177 Y CB 0.799 39.227 38.460 -0.053 0.000 1.135 177 Y HN 0.343 nan 8.280 nan 0.000 0.477 178 V N 6.644 126.302 119.914 -0.428 0.000 2.318 178 V HA 0.506 4.626 4.120 -0.000 0.000 0.271 178 V C 0.614 176.161 176.094 -0.911 0.000 1.030 178 V CA -0.399 61.458 62.300 -0.737 0.000 0.844 178 V CB 0.895 32.246 31.823 -0.788 0.000 1.015 178 V HN 0.988 nan 8.190 nan 0.000 0.460 179 G N 3.621 111.836 108.800 -0.974 0.000 2.325 179 G HA2 0.510 4.470 3.960 -0.000 0.000 0.298 179 G HA3 0.510 4.470 3.960 -0.000 0.000 0.298 179 G C -0.472 174.262 174.900 -0.278 0.000 1.134 179 G CA -0.303 44.435 45.100 -0.604 0.000 0.876 179 G HN 0.710 nan 8.290 nan 0.000 0.452 180 E N 1.319 121.445 120.200 -0.124 0.000 2.175 180 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 180 E C -0.793 175.763 176.600 -0.075 0.000 0.969 180 E CA -0.700 55.740 56.400 0.067 0.000 0.796 180 E CB 1.287 31.171 29.700 0.306 0.000 1.104 180 E HN 0.342 nan 8.360 nan 0.000 0.395 181 Q N 3.528 123.216 119.800 -0.187 0.000 2.321 181 Q HA 0.205 4.545 4.340 -0.000 0.000 0.270 181 Q C -1.795 173.915 176.000 -0.483 0.000 1.032 181 Q CA -0.828 54.730 55.803 -0.408 0.000 0.784 181 Q CB 1.345 29.674 28.738 -0.681 0.000 1.264 181 Q HN 0.555 nan 8.270 nan 0.000 0.448 182 D N 3.305 123.475 120.400 -0.383 0.000 2.249 182 D HA 0.296 4.936 4.640 -0.000 0.000 0.246 182 D C -0.791 175.263 176.300 -0.411 0.000 1.114 182 D CA -0.109 53.690 54.000 -0.335 0.000 0.854 182 D CB 0.437 41.149 40.800 -0.146 0.000 1.132 182 D HN 0.219 nan 8.370 nan 0.000 0.461 183 F N 0.948 120.738 119.950 -0.266 0.000 2.507 183 F HA 0.365 4.892 4.527 0.000 0.000 0.327 183 F C -0.394 175.170 175.800 -0.393 0.000 1.068 183 F CA -1.077 56.817 58.000 -0.177 0.000 0.965 183 F CB 1.548 40.448 39.000 -0.167 0.000 1.192 183 F HN 0.194 nan 8.300 nan 0.000 0.476 184 Y N 1.577 122.045 120.300 0.279 0.000 2.787 184 Y HA 0.481 5.031 4.550 -0.000 0.000 0.352 184 Y C -0.623 175.388 175.900 0.183 0.000 1.027 184 Y CA -0.925 57.293 58.100 0.198 0.000 1.219 184 Y CB 0.946 39.496 38.460 0.150 0.000 1.110 184 Y HN 0.139 nan 8.280 nan 0.000 0.614 185 V N 4.382 124.445 119.914 0.248 0.000 2.406 185 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 185 V C -2.113 174.194 176.094 0.356 0.000 1.043 185 V CA -2.277 60.154 62.300 0.219 0.000 0.915 185 V CB 1.126 32.927 31.823 -0.037 0.000 0.988 185 V HN 0.395 nan 8.190 nan 0.000 0.466 186 P HA 0.292 nan 4.420 nan 0.000 0.269 186 P C -0.457 177.021 177.300 0.296 0.000 1.209 186 P CA -0.104 63.177 63.100 0.302 0.000 0.776 186 P CB 0.590 32.495 31.700 0.342 0.000 0.876 187 R N 1.281 121.883 120.500 0.171 0.000 2.803 187 R HA 0.364 4.704 4.340 -0.000 0.000 0.276 187 R C 0.004 176.317 176.300 0.022 0.000 0.978 187 R CA -0.801 55.329 56.100 0.050 0.000 0.939 187 R CB 1.111 31.378 30.300 -0.056 0.000 1.179 187 R HN 0.507 nan 8.270 nan 0.000 0.472 188 D N 0.305 120.693 120.400 -0.020 0.000 2.440 188 D HA -0.005 4.635 4.640 -0.000 0.000 0.269 188 D C 0.545 176.828 176.300 -0.029 0.000 1.249 188 D CA -0.358 53.629 54.000 -0.021 0.000 1.055 188 D CB 0.533 41.312 40.800 -0.034 0.000 1.104 188 D HN 0.294 nan 8.370 nan 0.000 0.561 189 E N -0.727 119.459 120.200 -0.024 0.000 2.265 189 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 189 E C 1.012 177.591 176.600 -0.034 0.000 0.996 189 E CA 0.623 57.009 56.400 -0.023 0.000 0.832 189 E CB -0.286 29.404 29.700 -0.017 0.000 0.756 189 E HN 0.411 nan 8.360 nan 0.000 0.491 190 N N -0.087 118.587 118.700 -0.044 0.000 2.467 190 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 190 N C 1.046 176.510 175.510 -0.078 0.000 1.106 190 N CA 0.921 53.939 53.050 -0.053 0.000 0.892 190 N CB 0.705 39.162 38.487 -0.050 0.000 0.969 190 N HN 0.257 nan 8.380 nan 0.000 0.454 191 G N 0.588 109.332 108.800 -0.094 0.000 2.137 191 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 191 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 191 G C -0.083 174.666 174.900 -0.251 0.000 1.002 191 G CA -0.048 44.963 45.100 -0.149 0.000 0.702 191 G HN 0.122 nan 8.290 nan 0.000 0.515 192 K N -0.100 120.182 120.400 -0.196 0.000 2.143 192 K HA 0.434 4.754 4.320 -0.000 0.000 0.272 192 K C 0.275 176.759 176.600 -0.192 0.000 1.001 192 K CA -0.771 55.385 56.287 -0.217 0.000 0.915 192 K CB 0.768 33.211 32.500 -0.096 0.000 1.047 192 K HN 0.275 nan 8.250 nan 0.000 0.458 193 Y N 1.655 121.966 120.300 0.017 0.000 2.511 193 Y HA -0.022 4.528 4.550 -0.000 0.000 0.332 193 Y C 1.056 176.947 175.900 -0.015 0.000 1.177 193 Y CA 0.276 58.394 58.100 0.030 0.000 1.422 193 Y CB 0.467 38.959 38.460 0.054 0.000 1.271 193 Y HN 0.194 nan 8.280 nan 0.000 0.550 194 K N 3.989 124.473 120.400 0.140 0.000 2.185 194 K HA 0.283 4.603 4.320 -0.000 0.000 0.271 194 K C -0.564 175.945 176.600 -0.151 0.000 1.013 194 K CA -0.682 55.552 56.287 -0.089 0.000 0.943 194 K CB 0.797 33.165 32.500 -0.220 0.000 0.998 194 K HN 0.505 nan 8.250 nan 0.000 0.468 195 K N 2.090 122.328 120.400 -0.271 0.000 2.156 195 K HA 0.361 4.681 4.320 -0.000 0.000 0.254 195 K C -1.102 175.275 176.600 -0.372 0.000 0.950 195 K CA -0.727 55.457 56.287 -0.172 0.000 0.849 195 K CB 1.129 33.590 32.500 -0.065 0.000 1.100 195 K HN 0.379 nan 8.250 nan 0.000 0.434 196 Y N 0.271 120.675 120.300 0.174 0.000 2.462 196 Y HA 0.135 4.685 4.550 -0.000 0.000 0.346 196 Y C 1.079 177.107 175.900 0.214 0.000 0.976 196 Y CA -0.743 57.458 58.100 0.167 0.000 1.044 196 Y CB 1.928 40.468 38.460 0.132 0.000 1.230 196 Y HN 0.655 nan 8.280 nan 0.000 0.455 197 E N 1.808 122.154 120.200 0.243 0.000 2.047 197 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 197 E C 0.114 176.799 176.600 0.142 0.000 0.987 197 E CA 1.149 57.650 56.400 0.168 0.000 0.799 197 E CB 0.184 29.944 29.700 0.100 0.000 0.752 197 E HN 0.565 nan 8.360 nan 0.000 0.449 198 A N 0.134 122.968 122.820 0.024 0.000 2.413 198 A HA 0.404 4.724 4.320 -0.000 0.000 0.307 198 A C -2.195 175.134 177.584 -0.424 0.000 1.087 198 A CA -1.482 50.480 52.037 -0.126 0.000 0.750 198 A CB 0.953 19.933 19.000 -0.033 0.000 1.296 198 A HN -0.192 nan 8.150 nan 0.000 0.423 199 P HA -0.121 nan 4.420 nan 0.000 0.216 199 P C 1.644 178.924 177.300 -0.033 0.000 1.153 199 P CA 2.152 65.023 63.100 -0.381 0.000 0.858 199 P CB 0.160 31.804 31.700 -0.092 0.000 0.789 200 G N -0.052 108.749 108.800 0.001 0.000 2.432 200 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 200 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 200 G C 1.084 175.953 174.900 -0.052 0.000 1.135 200 G CA 0.794 45.898 45.100 0.007 0.000 0.767 200 G HN 0.191 nan 8.290 nan 0.000 0.550 201 D N 0.993 121.350 120.400 -0.073 0.000 2.218 201 D HA -0.016 4.624 4.640 -0.000 0.000 0.204 201 D C 2.564 178.694 176.300 -0.284 0.000 0.976 201 D CA 1.104 55.077 54.000 -0.045 0.000 0.853 201 D CB -0.196 40.678 40.800 0.124 0.000 0.939 201 D HN 0.380 nan 8.370 nan 0.000 0.481 202 A N -0.433 122.071 122.820 -0.527 0.000 2.132 202 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 202 A C 1.909 179.269 177.584 -0.372 0.000 1.154 202 A CA 0.082 51.553 52.037 -0.942 0.000 0.753 202 A CB -0.584 17.971 19.000 -0.741 0.000 0.826 202 A HN 0.262 nan 8.150 nan 0.000 0.469 203 Y N 1.270 121.353 120.300 -0.360 0.000 2.030 203 Y HA -0.291 4.259 4.550 -0.000 0.000 0.274 203 Y C 2.351 178.005 175.900 -0.411 0.000 1.153 203 Y CA 2.420 60.181 58.100 -0.566 0.000 1.115 203 Y CB -0.011 37.940 38.460 -0.849 0.000 0.969 203 Y HN 0.320 nan 8.280 nan 0.000 0.488 204 E N 0.251 120.225 120.200 -0.377 0.000 2.077 204 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 204 E C 1.841 178.275 176.600 -0.278 0.000 0.989 204 E CA 1.512 57.691 56.400 -0.370 0.000 0.800 204 E CB -0.495 29.127 29.700 -0.130 0.000 0.746 204 E HN 0.615 nan 8.360 nan 0.000 0.452 205 D N 0.056 120.354 120.400 -0.170 0.000 2.144 205 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 205 D C 1.873 178.137 176.300 -0.060 0.000 0.984 205 D CA 1.296 55.263 54.000 -0.054 0.000 0.834 205 D CB -0.327 40.518 40.800 0.075 0.000 0.955 205 D HN 0.138 nan 8.370 nan 0.000 0.465 206 T N 0.211 114.689 114.554 -0.128 0.000 2.812 206 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 206 T C 2.248 176.881 174.700 -0.113 0.000 1.042 206 T CA 0.525 62.606 62.100 -0.031 0.000 1.140 206 T CB -0.243 68.668 68.868 0.071 0.000 0.870 206 T HN -0.038 nan 8.240 nan 0.000 0.445 207 V N 1.781 121.491 119.914 -0.340 0.000 2.392 207 V HA -0.219 3.900 4.120 -0.000 0.000 0.249 207 V C 2.485 178.466 176.094 -0.189 0.000 1.059 207 V CA 1.768 63.864 62.300 -0.342 0.000 1.051 207 V CB -0.568 30.912 31.823 -0.572 0.000 0.658 207 V HN 0.457 nan 8.190 nan 0.000 0.455 208 K N 0.020 120.334 120.400 -0.144 0.000 2.032 208 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 208 K C 1.996 178.590 176.600 -0.011 0.000 1.048 208 K CA 1.923 58.171 56.287 -0.065 0.000 0.927 208 K CB -0.220 32.257 32.500 -0.037 0.000 0.712 208 K HN 0.346 nan 8.250 nan 0.000 0.441 209 V N 1.322 121.258 119.914 0.036 0.000 2.358 209 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 209 V C 2.357 178.521 176.094 0.116 0.000 1.047 209 V CA 1.948 64.328 62.300 0.133 0.000 1.035 209 V CB -0.443 31.523 31.823 0.238 0.000 0.658 209 V HN 0.383 nan 8.190 nan 0.000 0.452 210 M N -0.533 119.027 119.600 -0.067 0.000 2.106 210 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 210 M C 2.380 178.559 176.300 -0.203 0.000 1.068 210 M CA 1.887 56.948 55.300 -0.399 0.000 1.100 210 M CB -0.510 31.836 32.600 -0.422 0.000 1.351 210 M HN 0.176 nan 8.290 nan 0.000 0.404 211 R N -0.259 120.181 120.500 -0.100 0.000 2.189 211 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 211 R C 2.208 178.504 176.300 -0.006 0.000 1.092 211 R CA 1.728 57.795 56.100 -0.055 0.000 0.989 211 R CB -0.670 29.602 30.300 -0.047 0.000 0.876 211 R HN 0.546 nan 8.270 nan 0.000 0.457 212 T N -1.459 113.114 114.554 0.032 0.000 3.072 212 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 212 T C 1.170 175.924 174.700 0.091 0.000 1.127 212 T CA 0.376 62.516 62.100 0.065 0.000 1.107 212 T CB -0.217 68.707 68.868 0.094 0.000 0.910 212 T HN 0.309 nan 8.240 nan 0.000 0.513 213 L N 0.223 121.508 121.223 0.104 0.000 4.179 213 L HA -0.144 4.196 4.340 -0.000 0.000 0.418 213 L C -0.428 176.580 176.870 0.230 0.000 1.168 213 L CA 0.684 55.612 54.840 0.148 0.000 0.972 213 L CB -2.769 39.338 42.059 0.081 0.000 2.005 213 L HN 0.388 nan 8.230 nan 0.000 0.935 214 T N 0.471 115.192 114.554 0.278 0.000 2.912 214 T HA 0.431 4.781 4.350 -0.000 0.000 0.326 214 T C -2.186 172.581 174.700 0.111 0.000 1.080 214 T CA -1.076 61.124 62.100 0.167 0.000 1.000 214 T CB 1.742 70.670 68.868 0.101 0.000 1.008 214 T HN -0.045 nan 8.240 nan 0.000 0.473 215 P HA 0.130 nan 4.420 nan 0.000 0.271 215 P C 1.119 178.290 177.300 -0.215 0.000 1.218 215 P CA -0.241 62.500 63.100 -0.598 0.000 0.780 215 P CB 0.749 32.079 31.700 -0.617 0.000 0.901 216 T N -1.300 113.183 114.554 -0.118 0.000 3.014 216 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 216 T C 0.264 174.852 174.700 -0.186 0.000 1.078 216 T CA 0.944 63.050 62.100 0.010 0.000 1.135 216 T CB -0.544 68.481 68.868 0.262 0.000 0.895 216 T HN 0.497 nan 8.240 nan 0.000 0.480 217 H N -0.711 118.284 119.070 -0.126 0.000 2.806 217 H HA 0.709 5.265 4.556 -0.000 0.000 0.367 217 H C -1.464 173.774 175.328 -0.150 0.000 1.136 217 H CA -0.855 55.133 56.048 -0.099 0.000 1.178 217 H CB 2.285 32.033 29.762 -0.023 0.000 1.718 217 H HN 0.021 nan 8.280 nan 0.000 0.540 218 V N 3.450 123.317 119.914 -0.078 0.000 2.447 218 V HA 0.516 4.636 4.120 -0.000 0.000 0.292 218 V C -0.624 175.309 176.094 -0.268 0.000 1.021 218 V CA -0.765 61.422 62.300 -0.187 0.000 0.850 218 V CB 1.387 33.083 31.823 -0.210 0.000 1.005 218 V HN 0.678 nan 8.190 nan 0.000 0.426 219 V N 1.341 121.100 119.914 -0.258 0.000 3.078 219 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 219 V C -1.288 174.681 176.094 -0.209 0.000 1.138 219 V CA -0.816 61.318 62.300 -0.276 0.000 1.007 219 V CB 2.454 34.243 31.823 -0.056 0.000 1.045 219 V HN 0.420 nan 8.190 nan 0.000 0.432 220 F N 1.692 121.564 119.950 -0.130 0.000 2.421 220 F HA 0.579 5.106 4.527 -0.000 0.000 0.337 220 F C 1.272 176.968 175.800 -0.174 0.000 1.105 220 F CA -0.673 57.217 58.000 -0.183 0.000 1.049 220 F CB 0.711 39.606 39.000 -0.176 0.000 1.139 220 F HN 0.942 nan 8.300 nan 0.000 0.479 221 N N 1.481 120.171 118.700 -0.018 0.000 2.725 221 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 221 N C 1.007 176.509 175.510 -0.014 0.000 1.103 221 N CA 0.703 53.711 53.050 -0.071 0.000 0.707 221 N CB -0.699 37.730 38.487 -0.097 0.000 1.043 221 N HN 1.175 nan 8.380 nan 0.000 0.553 222 G N -2.093 106.718 108.800 0.018 0.000 2.199 222 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.254 222 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.254 222 G C -0.031 174.939 174.900 0.117 0.000 0.982 222 G CA 0.703 45.865 45.100 0.102 0.000 0.632 222 G HN 1.359 nan 8.290 nan 0.000 0.529 223 A N -1.201 121.648 122.820 0.048 0.000 2.605 223 A HA 0.759 5.079 4.320 -0.000 0.000 0.294 223 A C -0.121 177.451 177.584 -0.021 0.000 1.062 223 A CA 0.092 52.135 52.037 0.010 0.000 0.682 223 A CB 1.102 20.087 19.000 -0.026 0.000 1.278 223 A HN 1.479 nan 8.150 nan 0.000 0.410 224 V N 1.606 121.510 119.914 -0.017 0.000 2.584 224 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 224 V C 1.732 177.794 176.094 -0.053 0.000 1.035 224 V CA 2.079 64.353 62.300 -0.043 0.000 1.172 224 V CB 0.223 32.044 31.823 -0.002 0.000 0.896 224 V HN 2.476 nan 8.190 nan 0.000 0.486 225 G N 3.877 112.626 108.800 -0.084 0.000 2.166 225 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 225 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 225 G C 1.017 175.870 174.900 -0.078 0.000 0.986 225 G CA 0.583 45.629 45.100 -0.089 0.000 0.683 225 G HN 1.453 nan 8.290 nan 0.000 0.527 226 A N -0.569 122.216 122.820 -0.058 0.000 1.978 226 A HA 0.242 4.562 4.320 -0.000 0.000 0.220 226 A C 1.781 179.322 177.584 -0.071 0.000 1.170 226 A CA 1.595 53.604 52.037 -0.047 0.000 0.636 226 A CB -0.130 18.851 19.000 -0.031 0.000 0.810 226 A HN 0.959 nan 8.150 nan 0.000 0.448 227 L N 1.167 122.334 121.223 -0.093 0.000 3.048 227 L HA 0.238 4.578 4.340 -0.000 0.000 0.234 227 L C 0.254 177.017 176.870 -0.178 0.000 1.318 227 L CA -0.120 54.627 54.840 -0.154 0.000 1.109 227 L CB -0.220 41.722 42.059 -0.193 0.000 1.480 227 L HN 0.452 nan 8.230 nan 0.000 0.495 228 T N -4.261 110.209 114.554 -0.141 0.000 2.838 228 T HA 0.815 5.165 4.350 -0.000 0.000 0.292 228 T C 0.601 175.300 174.700 -0.002 0.000 1.113 228 T CA 0.014 62.043 62.100 -0.118 0.000 1.008 228 T CB 2.468 71.196 68.868 -0.233 0.000 1.259 228 T HN 0.348 nan 8.240 nan 0.000 0.520 229 G N 2.113 110.964 108.800 0.085 0.000 2.583 229 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 229 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 229 G C 0.451 175.382 174.900 0.053 0.000 1.203 229 G CA 1.040 46.183 45.100 0.072 0.000 0.987 229 G HN 1.362 nan 8.290 nan 0.000 0.554 230 D N 0.559 120.983 120.400 0.041 0.000 2.363 230 D HA 0.081 4.721 4.640 -0.000 0.000 0.226 230 D C 1.528 177.855 176.300 0.045 0.000 1.020 230 D CA 1.188 55.214 54.000 0.044 0.000 0.892 230 D CB 0.076 40.901 40.800 0.042 0.000 0.900 230 D HN 0.404 nan 8.370 nan 0.000 0.531 231 K N 0.217 120.629 120.400 0.021 0.000 2.387 231 K HA 0.359 4.679 4.320 -0.000 0.000 0.203 231 K C 0.464 177.016 176.600 -0.080 0.000 1.030 231 K CA -0.289 55.998 56.287 -0.000 0.000 1.099 231 K CB 0.851 33.345 32.500 -0.009 0.000 0.863 231 K HN 0.183 nan 8.250 nan 0.000 0.529 232 A N 1.590 124.373 122.820 -0.060 0.000 2.561 232 A HA 0.129 4.449 4.320 -0.000 0.000 0.234 232 A C 0.533 177.966 177.584 -0.253 0.000 1.055 232 A CA 0.115 52.079 52.037 -0.122 0.000 0.756 232 A CB -0.044 18.964 19.000 0.013 0.000 0.986 232 A HN 0.244 nan 8.150 nan 0.000 0.505 233 M N 1.415 120.665 119.600 -0.582 0.000 2.226 233 M HA 0.331 4.811 4.480 -0.000 0.000 0.324 233 M C 0.746 176.814 176.300 -0.387 0.000 1.112 233 M CA 0.555 55.327 55.300 -0.881 0.000 1.176 233 M CB 0.685 32.069 32.600 -2.028 0.000 1.430 233 M HN 0.873 nan 8.290 nan 0.000 0.462 234 T N -0.821 113.719 114.554 -0.023 0.000 2.906 234 T HA 0.921 5.271 4.350 -0.000 0.000 0.295 234 T C -0.879 173.941 174.700 0.200 0.000 1.061 234 T CA -0.872 61.304 62.100 0.127 0.000 1.000 234 T CB 2.040 70.984 68.868 0.127 0.000 1.103 234 T HN 0.875 nan 8.240 nan 0.000 0.486 235 A N 0.828 123.651 122.820 0.004 0.000 2.515 235 A HA 1.037 5.357 4.320 -0.000 0.000 0.299 235 A C -1.244 176.245 177.584 -0.157 0.000 1.179 235 A CA -0.699 51.255 52.037 -0.138 0.000 0.656 235 A CB 0.905 19.579 19.000 -0.544 0.000 1.306 235 A HN 1.866 nan 8.150 nan 0.000 0.459 236 A N -0.636 122.110 122.820 -0.124 0.000 2.498 236 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 236 A C -0.547 177.040 177.584 0.004 0.000 1.075 236 A CA -0.481 51.533 52.037 -0.038 0.000 0.714 236 A CB 0.966 19.972 19.000 0.010 0.000 1.299 236 A HN 1.639 nan 8.150 nan 0.000 0.407 237 V N 1.590 121.536 119.914 0.053 0.000 2.584 237 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 237 V C 1.650 177.781 176.094 0.061 0.000 1.035 237 V CA 2.260 64.614 62.300 0.089 0.000 1.172 237 V CB 0.103 31.975 31.823 0.082 0.000 0.896 237 V HN 2.214 nan 8.190 nan 0.000 0.486 238 G N 3.533 112.366 108.800 0.054 0.000 2.234 238 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 238 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 238 G C 0.221 175.141 174.900 0.032 0.000 0.997 238 G CA 0.272 45.388 45.100 0.027 0.000 0.623 238 G HN 0.766 nan 8.290 nan 0.000 0.514 239 E N 1.210 121.448 120.200 0.062 0.000 2.338 239 E HA 0.502 4.852 4.350 -0.000 0.000 0.272 239 E C 0.085 176.720 176.600 0.058 0.000 1.029 239 E CA -0.350 56.089 56.400 0.064 0.000 0.872 239 E CB 0.318 30.058 29.700 0.067 0.000 1.015 239 E HN 0.322 nan 8.360 nan 0.000 0.417 240 K N 2.938 123.335 120.400 -0.006 0.000 2.240 240 K HA 0.344 4.664 4.320 -0.000 0.000 0.271 240 K C -1.227 175.248 176.600 -0.209 0.000 1.018 240 K CA -0.642 55.542 56.287 -0.171 0.000 0.874 240 K CB 1.697 34.127 32.500 -0.116 0.000 1.098 240 K HN 0.209 nan 8.250 nan 0.000 0.458 241 V N 4.389 124.140 119.914 -0.273 0.000 2.540 241 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 241 V C -0.805 175.131 176.094 -0.263 0.000 1.035 241 V CA -1.043 61.193 62.300 -0.106 0.000 0.873 241 V CB 1.658 33.613 31.823 0.221 0.000 0.992 241 V HN 0.567 nan 8.190 nan 0.000 0.428 242 L N 6.295 127.366 121.223 -0.254 0.000 2.275 242 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 242 L C -0.541 176.306 176.870 -0.039 0.000 1.046 242 L CA 0.266 54.995 54.840 -0.185 0.000 0.805 242 L CB 0.967 42.739 42.059 -0.480 0.000 1.193 242 L HN 0.546 nan 8.230 nan 0.000 0.426 243 I N 6.063 126.690 120.570 0.095 0.000 2.354 243 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 243 I C -0.639 175.603 176.117 0.208 0.000 1.007 243 I CA -0.775 60.610 61.300 0.142 0.000 1.167 243 I CB 1.565 39.630 38.000 0.108 0.000 1.320 243 I HN 0.222 nan 8.210 nan 0.000 0.458 244 V N 5.782 125.807 119.914 0.185 0.000 2.465 244 V HA 0.263 4.383 4.120 -0.000 0.000 0.279 244 V C -0.409 175.894 176.094 0.348 0.000 1.045 244 V CA -0.374 62.069 62.300 0.238 0.000 0.938 244 V CB 1.169 33.069 31.823 0.129 0.000 0.986 244 V HN 0.645 nan 8.190 nan 0.000 0.467 245 H N 2.662 121.884 119.070 0.254 0.000 2.667 245 H HA 0.675 5.231 4.556 0.000 0.000 0.353 245 H C -0.282 175.159 175.328 0.189 0.000 1.072 245 H CA -0.214 55.961 56.048 0.212 0.000 1.214 245 H CB 1.633 31.540 29.762 0.241 0.000 1.600 245 H HN 0.797 nan 8.280 nan 0.000 0.527 246 S N 4.502 120.405 115.700 0.339 0.000 2.599 246 S HA 0.464 4.934 4.470 -0.000 0.000 0.287 246 S C -1.205 173.505 174.600 0.184 0.000 1.105 246 S CA -0.955 57.394 58.200 0.249 0.000 0.899 246 S CB 2.478 65.810 63.200 0.220 0.000 1.100 246 S HN 0.612 nan 8.310 nan 0.000 0.482 247 Q N 0.534 120.393 119.800 0.099 0.000 2.334 247 Q HA 0.502 4.842 4.340 -0.000 0.000 0.249 247 Q C 0.036 176.034 176.000 -0.003 0.000 0.909 247 Q CA -0.333 55.493 55.803 0.039 0.000 0.823 247 Q CB 1.686 30.446 28.738 0.036 0.000 1.353 247 Q HN 0.979 nan 8.270 nan 0.000 0.433 248 A N 3.177 125.972 122.820 -0.041 0.000 2.167 248 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 248 A C 1.182 178.714 177.584 -0.087 0.000 1.151 248 A CA 1.557 53.546 52.037 -0.080 0.000 0.735 248 A CB 0.146 19.063 19.000 -0.138 0.000 0.802 248 A HN 0.633 nan 8.150 nan 0.000 0.467 249 N N -1.825 116.845 118.700 -0.049 0.000 2.266 249 N HA 0.145 4.885 4.740 -0.000 0.000 0.217 249 N C 0.160 175.677 175.510 0.011 0.000 1.211 249 N CA 0.018 53.052 53.050 -0.026 0.000 0.881 249 N CB 0.541 39.023 38.487 -0.009 0.000 1.153 249 N HN 0.315 nan 8.380 nan 0.000 0.489 250 R N 0.216 120.719 120.500 0.006 0.000 2.668 250 R HA 0.244 4.584 4.340 -0.000 0.000 0.272 250 R C -1.501 174.782 176.300 -0.029 0.000 1.019 250 R CA -0.642 55.468 56.100 0.017 0.000 0.894 250 R CB 0.952 31.279 30.300 0.045 0.000 1.228 250 R HN 0.039 nan 8.270 nan 0.000 0.460 251 D N 1.202 121.583 120.400 -0.032 0.000 2.419 251 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 251 D C -0.091 176.104 176.300 -0.175 0.000 1.165 251 D CA 0.791 54.695 54.000 -0.161 0.000 0.882 251 D CB 1.389 42.181 40.800 -0.014 0.000 1.201 251 D HN 0.413 nan 8.370 nan 0.000 0.443 252 T N -0.499 113.843 114.554 -0.352 0.000 2.841 252 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 252 T C -1.353 173.144 174.700 -0.338 0.000 1.166 252 T CA -0.991 60.958 62.100 -0.252 0.000 1.007 252 T CB 1.071 69.838 68.868 -0.168 0.000 1.253 252 T HN 0.518 nan 8.240 nan 0.000 0.511 253 R N 1.774 122.140 120.500 -0.224 0.000 2.718 253 R HA 0.396 4.736 4.340 -0.000 0.000 0.266 253 R C -3.202 172.855 176.300 -0.404 0.000 1.776 253 R CA -1.743 54.251 56.100 -0.178 0.000 1.567 253 R CB 0.691 31.029 30.300 0.063 0.000 1.336 253 R HN 0.313 nan 8.270 nan 0.000 0.619 254 P HA 0.050 nan 4.420 nan 0.000 0.269 254 P C -1.097 175.421 177.300 -1.304 0.000 1.209 254 P CA 0.082 62.544 63.100 -1.064 0.000 0.776 254 P CB 0.465 31.456 31.700 -1.183 0.000 0.876 255 H N 1.152 119.608 119.070 -1.023 0.000 3.042 255 H HA 0.476 5.032 4.556 -0.000 0.000 0.345 255 H C -1.698 173.456 175.328 -0.289 0.000 1.052 255 H CA -0.863 54.800 56.048 -0.641 0.000 1.311 255 H CB 0.720 30.366 29.762 -0.193 0.000 1.810 255 H HN 0.174 nan 8.280 nan 0.000 0.505 256 L N 6.878 127.935 121.223 -0.277 0.000 2.268 256 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 256 L C -0.924 175.974 176.870 0.047 0.000 1.064 256 L CA -0.111 54.785 54.840 0.092 0.000 0.824 256 L CB -0.118 41.974 42.059 0.056 0.000 1.202 256 L HN 0.626 nan 8.230 nan 0.000 0.433 257 I N 6.480 127.276 120.570 0.377 0.000 2.505 257 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 257 I C 1.393 177.645 176.117 0.225 0.000 1.104 257 I CA 0.919 62.448 61.300 0.382 0.000 1.387 257 I CB 0.209 38.419 38.000 0.351 0.000 1.404 257 I HN 0.906 nan 8.210 nan 0.000 0.528 258 G N 4.048 112.905 108.800 0.095 0.000 2.213 258 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.226 258 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.226 258 G C 0.310 175.248 174.900 0.064 0.000 0.992 258 G CA -0.231 44.845 45.100 -0.040 0.000 0.632 258 G HN 0.953 nan 8.290 nan 0.000 0.511 259 G N -1.318 107.452 108.800 -0.051 0.000 3.262 259 G HA2 0.765 4.725 3.960 -0.000 0.000 0.229 259 G HA3 0.765 4.725 3.960 -0.000 0.000 0.229 259 G C -0.838 173.442 174.900 -1.034 0.000 1.280 259 G CA -0.183 44.647 45.100 -0.451 0.000 0.951 259 G HN 0.609 nan 8.290 nan 0.000 0.589 260 H N -2.551 115.991 119.070 -0.880 0.000 2.966 260 H HA 0.558 5.114 4.556 0.000 0.000 0.330 260 H C -0.076 174.969 175.328 -0.472 0.000 1.292 260 H CA -0.235 55.550 56.048 -0.437 0.000 1.127 260 H CB 1.787 31.448 29.762 -0.168 0.000 1.863 260 H HN 0.779 nan 8.280 nan 0.000 0.543 261 G N 0.238 108.970 108.800 -0.113 0.000 2.504 261 G HA2 0.130 4.090 3.960 -0.000 0.000 0.326 261 G HA3 0.130 4.090 3.960 -0.000 0.000 0.326 261 G C -0.235 174.521 174.900 -0.239 0.000 1.073 261 G CA -0.370 44.459 45.100 -0.451 0.000 1.030 261 G HN 0.575 nan 8.290 nan 0.000 0.448 262 D N 1.195 121.566 120.400 -0.048 0.000 2.117 262 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 262 D C -0.094 175.821 176.300 -0.642 0.000 0.987 262 D CA 1.558 55.415 54.000 -0.239 0.000 0.829 262 D CB 0.107 40.854 40.800 -0.088 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -0.861 119.319 120.300 -0.200 0.000 2.373 263 Y HA 0.480 5.030 4.550 -0.000 0.000 0.336 263 Y C -0.458 175.090 175.900 -0.587 0.000 0.979 263 Y CA -0.938 56.880 58.100 -0.470 0.000 1.080 263 Y CB 2.293 40.365 38.460 -0.646 0.000 1.190 263 Y HN -0.420 nan 8.280 nan 0.000 0.446 264 V N 2.753 122.346 119.914 -0.535 0.000 2.482 264 V HA 0.209 4.329 4.120 -0.000 0.000 0.295 264 V C -0.993 174.882 176.094 -0.364 0.000 1.026 264 V CA -1.142 60.872 62.300 -0.478 0.000 0.856 264 V CB 1.422 32.867 31.823 -0.630 0.000 1.001 264 V HN 0.788 nan 8.190 nan 0.000 0.424 265 W N 4.119 125.426 121.300 0.012 0.000 2.072 265 W HA 0.330 4.991 4.660 0.000 0.000 0.413 265 W C 1.101 177.620 176.519 0.000 0.000 0.865 265 W CA -0.258 57.112 57.345 0.041 0.000 1.579 265 W CB 0.603 30.128 29.460 0.107 0.000 1.720 265 W HN 0.820 nan 8.180 nan 0.000 0.301 266 A N 1.770 124.674 122.820 0.140 0.000 1.972 266 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 266 A C 2.107 179.776 177.584 0.142 0.000 1.169 266 A CA 2.228 54.364 52.037 0.164 0.000 0.635 266 A CB -0.579 18.529 19.000 0.180 0.000 0.810 266 A HN 0.474 nan 8.150 nan 0.000 0.446 267 T N -4.487 110.133 114.554 0.110 0.000 3.113 267 T HA 0.360 4.709 4.350 -0.000 0.000 0.256 267 T C 1.470 176.139 174.700 -0.051 0.000 1.131 267 T CA 1.140 63.267 62.100 0.045 0.000 1.074 267 T CB -0.131 68.761 68.868 0.040 0.000 0.944 267 T HN 1.686 nan 8.240 nan 0.000 0.516 268 G N 1.411 110.190 108.800 -0.036 0.000 2.184 268 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 268 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 268 G C -0.072 174.474 174.900 -0.590 0.000 0.975 268 G CA 0.161 45.110 45.100 -0.251 0.000 0.642 268 G HN 0.618 nan 8.290 nan 0.000 0.536 269 K N 0.020 120.201 120.400 -0.366 0.000 2.265 269 K HA 0.570 4.890 4.320 -0.000 0.000 0.267 269 K C 0.624 177.117 176.600 -0.180 0.000 0.994 269 K CA -1.112 54.934 56.287 -0.401 0.000 0.860 269 K CB 0.836 33.220 32.500 -0.194 0.000 1.099 269 K HN 0.142 nan 8.250 nan 0.000 0.448 270 F N 0.670 120.554 119.950 -0.110 0.000 2.502 270 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 270 F C 1.427 177.277 175.800 0.083 0.000 1.111 270 F CA 0.257 58.164 58.000 -0.154 0.000 1.445 270 F CB 0.181 38.998 39.000 -0.305 0.000 1.081 270 F HN 0.422 nan 8.300 nan 0.000 0.558 271 N N -0.374 118.457 118.700 0.218 0.000 2.467 271 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 271 N C 0.120 175.731 175.510 0.168 0.000 1.106 271 N CA 0.566 53.721 53.050 0.175 0.000 0.892 271 N CB -0.179 38.380 38.487 0.119 0.000 0.969 271 N HN -0.003 nan 8.380 nan 0.000 0.454 272 T N 3.190 117.863 114.554 0.198 0.000 2.733 272 T HA 0.295 4.645 4.350 -0.000 0.000 0.294 272 T C -2.474 172.374 174.700 0.245 0.000 0.956 272 T CA -1.315 60.891 62.100 0.176 0.000 0.987 272 T CB 1.760 70.709 68.868 0.135 0.000 0.920 272 T HN -0.046 nan 8.240 nan 0.000 0.470 273 P HA 0.125 nan 4.420 nan 0.000 0.265 273 P C -2.314 174.989 177.300 0.005 0.000 1.187 273 P CA -1.038 62.132 63.100 0.117 0.000 0.766 273 P CB -0.243 31.493 31.700 0.059 0.000 0.820 274 P HA 0.130 nan 4.420 nan 0.000 0.274 274 P C -0.530 176.611 177.300 -0.265 0.000 1.231 274 P CA -0.032 62.767 63.100 -0.503 0.000 0.790 274 P CB 0.711 31.704 31.700 -1.179 0.000 0.951 275 D N 0.027 120.287 120.400 -0.233 0.000 2.357 275 D HA 0.258 4.898 4.640 -0.000 0.000 0.242 275 D C 0.180 176.340 176.300 -0.233 0.000 1.153 275 D CA 0.095 53.996 54.000 -0.164 0.000 0.918 275 D CB 0.818 41.558 40.800 -0.101 0.000 1.181 275 D HN 0.184 nan 8.370 nan 0.000 0.435 276 V N -2.430 117.363 119.914 -0.202 0.000 3.001 276 V HA 0.453 4.573 4.120 -0.000 0.000 0.314 276 V C -0.407 175.551 176.094 -0.225 0.000 1.099 276 V CA -0.966 61.162 62.300 -0.286 0.000 0.989 276 V CB 2.050 33.692 31.823 -0.302 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.434 277 D N 0.098 120.339 120.400 -0.266 0.000 2.870 277 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 277 D C 0.200 176.444 176.300 -0.093 0.000 1.147 277 D CA 1.016 54.895 54.000 -0.202 0.000 0.757 277 D CB -0.690 39.995 40.800 -0.192 0.000 1.091 277 D HN 0.801 nan 8.370 nan 0.000 0.429 278 Q N 0.144 119.909 119.800 -0.057 0.000 2.352 278 Q HA 0.128 4.468 4.340 -0.000 0.000 0.260 278 Q C 1.781 177.924 176.000 0.238 0.000 0.976 278 Q CA 0.216 56.070 55.803 0.086 0.000 0.881 278 Q CB 1.014 29.802 28.738 0.084 0.000 1.235 278 Q HN 0.592 nan 8.270 nan 0.000 0.419 279 E N 0.907 121.253 120.200 0.243 0.000 2.057 279 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 279 E C -0.301 176.416 176.600 0.194 0.000 0.969 279 E CA 0.603 57.134 56.400 0.219 0.000 0.812 279 E CB 0.330 30.155 29.700 0.209 0.000 0.777 279 E HN 0.361 nan 8.360 nan 0.000 0.455 280 T N 1.073 115.776 114.554 0.249 0.000 2.991 280 T HA 0.396 4.746 4.350 -0.000 0.000 0.303 280 T C -1.432 173.414 174.700 0.243 0.000 1.015 280 T CA -0.868 61.288 62.100 0.094 0.000 1.007 280 T CB 0.863 69.743 68.868 0.021 0.000 1.034 280 T HN 0.369 nan 8.240 nan 0.000 0.446 281 W N 2.185 123.519 121.300 0.057 0.000 2.594 281 W HA 0.876 5.536 4.660 -0.000 0.000 0.365 281 W C -1.230 175.372 176.519 0.140 0.000 1.196 281 W CA -1.438 55.955 57.345 0.081 0.000 1.258 281 W CB 0.653 30.145 29.460 0.053 0.000 1.405 281 W HN 0.508 nan 8.180 nan 0.000 0.640 282 F N 1.952 122.018 119.950 0.193 0.000 2.539 282 F HA 0.615 5.142 4.527 0.000 0.000 0.318 282 F C -1.223 174.631 175.800 0.089 0.000 1.135 282 F CA -1.678 56.359 58.000 0.062 0.000 0.915 282 F CB 1.007 40.036 39.000 0.048 0.000 1.176 282 F HN 0.252 nan 8.300 nan 0.000 0.440 283 I N 8.411 128.611 120.570 -0.616 0.000 2.410 283 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 283 I C -2.337 173.375 176.117 -0.675 0.000 1.009 283 I CA -2.114 58.939 61.300 -0.412 0.000 1.111 283 I CB 1.946 39.831 38.000 -0.193 0.000 1.262 283 I HN 0.367 nan 8.210 nan 0.000 0.443 284 P HA 0.106 nan 4.420 nan 0.000 0.274 284 P C 0.195 177.425 177.300 -0.118 0.000 1.231 284 P CA -0.122 62.831 63.100 -0.245 0.000 0.790 284 P CB 0.719 32.442 31.700 0.039 0.000 0.951 285 G N 0.525 109.287 108.800 -0.064 0.000 2.265 285 G HA2 0.282 4.242 3.960 -0.000 0.000 0.240 285 G HA3 0.282 4.242 3.960 -0.000 0.000 0.240 285 G C 1.003 175.924 174.900 0.034 0.000 1.270 285 G CA 0.384 45.476 45.100 -0.013 0.000 0.901 285 G HN 0.907 nan 8.290 nan 0.000 0.507 286 G N -0.173 108.661 108.800 0.057 0.000 2.144 286 G HA2 0.295 4.255 3.960 -0.000 0.000 0.218 286 G HA3 0.295 4.255 3.960 -0.000 0.000 0.218 286 G C 0.288 175.325 174.900 0.227 0.000 0.988 286 G CA 0.631 45.834 45.100 0.171 0.000 0.659 286 G HN 2.112 nan 8.290 nan 0.000 0.522 287 A N -1.182 121.703 122.820 0.108 0.000 2.566 287 A HA 1.109 5.429 4.320 -0.000 0.000 0.292 287 A C -0.102 177.510 177.584 0.047 0.000 1.112 287 A CA 0.268 52.361 52.037 0.092 0.000 0.707 287 A CB 1.279 20.306 19.000 0.046 0.000 1.302 287 A HN 2.072 nan 8.150 nan 0.000 0.409 288 A N -0.471 122.358 122.820 0.015 0.000 2.356 288 A HA 0.935 5.255 4.320 -0.000 0.000 0.323 288 A C 0.152 177.740 177.584 0.007 0.000 1.119 288 A CA -0.092 51.963 52.037 0.030 0.000 0.790 288 A CB 1.509 20.506 19.000 -0.004 0.000 1.273 288 A HN 2.187 nan 8.150 nan 0.000 0.452 289 G N -1.137 107.726 108.800 0.106 0.000 2.680 289 G HA2 0.817 4.777 3.960 -0.000 0.000 0.290 289 G HA3 0.817 4.777 3.960 -0.000 0.000 0.290 289 G C -0.918 174.119 174.900 0.228 0.000 1.355 289 G CA -0.058 45.134 45.100 0.153 0.000 0.903 289 G HN 1.781 nan 8.290 nan 0.000 0.474 290 A N -0.914 122.081 122.820 0.292 0.000 2.455 290 A HA 0.930 5.250 4.320 -0.000 0.000 0.300 290 A C -0.448 177.378 177.584 0.403 0.000 1.040 290 A CA -0.011 52.246 52.037 0.367 0.000 0.697 290 A CB 1.629 20.851 19.000 0.370 0.000 1.265 290 A HN 2.158 nan 8.150 nan 0.000 0.407 291 A N 1.141 124.130 122.820 0.281 0.000 2.371 291 A HA 0.792 5.112 4.320 -0.000 0.000 0.311 291 A C -1.371 176.370 177.584 0.262 0.000 1.068 291 A CA -0.399 51.678 52.037 0.067 0.000 0.744 291 A CB 0.868 19.649 19.000 -0.365 0.000 1.239 291 A HN 1.414 nan 8.150 nan 0.000 0.435 292 F N 2.290 122.323 119.950 0.137 0.000 2.444 292 F HA 0.679 5.206 4.527 -0.000 0.000 0.342 292 F C -1.199 174.707 175.800 0.177 0.000 1.121 292 F CA -0.546 57.586 58.000 0.220 0.000 0.997 292 F CB 1.336 40.546 39.000 0.350 0.000 1.130 292 F HN 0.586 nan 8.300 nan 0.000 0.454 293 Y N 3.536 123.761 120.300 -0.126 0.000 2.470 293 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 293 Y C -1.031 174.706 175.900 -0.272 0.000 1.021 293 Y CA -1.063 56.921 58.100 -0.193 0.000 1.025 293 Y CB 1.984 40.185 38.460 -0.432 0.000 1.266 293 Y HN 0.517 nan 8.280 nan 0.000 0.448 294 T N 7.181 121.272 114.554 -0.771 0.000 2.743 294 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 294 T C -0.612 173.445 174.700 -1.071 0.000 0.972 294 T CA -0.261 61.472 62.100 -0.612 0.000 0.967 294 T CB -0.356 68.371 68.868 -0.235 0.000 0.926 294 T HN 0.353 nan 8.240 nan 0.000 0.459 295 F N 2.344 121.924 119.950 -0.617 0.000 2.572 295 F HA 0.117 4.644 4.527 0.000 0.000 0.370 295 F C 1.809 177.481 175.800 -0.214 0.000 1.103 295 F CA 0.273 58.038 58.000 -0.392 0.000 1.286 295 F CB 0.692 39.575 39.000 -0.195 0.000 1.105 295 F HN 0.595 nan 8.300 nan 0.000 0.583 296 Q N 0.776 120.622 119.800 0.075 0.000 2.211 296 Q HA 0.166 4.506 4.340 -0.000 0.000 0.242 296 Q C -0.357 175.685 176.000 0.069 0.000 0.825 296 Q CA 0.059 55.887 55.803 0.042 0.000 0.951 296 Q CB 1.107 29.842 28.738 -0.004 0.000 1.130 296 Q HN 0.565 nan 8.270 nan 0.000 0.496 297 Q N 1.035 120.967 119.800 0.221 0.000 2.372 297 Q HA 0.429 4.769 4.340 -0.000 0.000 0.273 297 Q C -2.604 173.628 176.000 0.388 0.000 1.078 297 Q CA -1.877 54.024 55.803 0.162 0.000 0.806 297 Q CB 2.640 31.393 28.738 0.026 0.000 1.332 297 Q HN -0.011 nan 8.270 nan 0.000 0.435 298 P HA 0.540 nan 4.420 nan 0.000 0.278 298 P C 0.056 177.604 177.300 0.413 0.000 1.266 298 P CA 0.281 63.592 63.100 0.352 0.000 0.807 298 P CB 1.109 32.980 31.700 0.285 0.000 1.094 299 G N -0.329 108.666 108.800 0.326 0.000 2.362 299 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.517 299 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.517 299 G C -1.400 173.670 174.900 0.284 0.000 1.256 299 G CA -0.771 44.474 45.100 0.242 0.000 1.027 299 G HN 0.460 nan 8.290 nan 0.000 0.491 300 I N 0.891 121.557 120.570 0.160 0.000 2.365 300 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 300 I C -0.337 175.888 176.117 0.180 0.000 1.004 300 I CA -0.720 60.692 61.300 0.186 0.000 1.311 300 I CB 0.533 38.547 38.000 0.023 0.000 1.401 300 I HN 0.412 nan 8.210 nan 0.000 0.491 301 Y N 3.474 123.911 120.300 0.229 0.000 2.509 301 Y HA 0.676 5.226 4.550 -0.000 0.000 0.341 301 Y C 0.409 176.519 175.900 0.350 0.000 1.038 301 Y CA -1.181 57.095 58.100 0.294 0.000 1.089 301 Y CB 1.805 40.495 38.460 0.383 0.000 1.241 301 Y HN 0.612 nan 8.280 nan 0.000 0.468 302 A N 2.227 125.345 122.820 0.496 0.000 2.304 302 A HA 0.545 4.865 4.320 -0.000 0.000 0.323 302 A C -1.993 175.920 177.584 0.547 0.000 1.195 302 A CA -0.580 51.787 52.037 0.550 0.000 0.826 302 A CB 0.179 19.473 19.000 0.490 0.000 1.184 302 A HN 0.684 nan 8.150 nan 0.000 0.496 303 Y N 3.506 124.057 120.300 0.419 0.000 2.342 303 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 303 Y C -0.222 175.863 175.900 0.309 0.000 0.965 303 Y CA -0.575 57.725 58.100 0.333 0.000 1.159 303 Y CB 1.341 40.017 38.460 0.360 0.000 1.157 303 Y HN 0.835 nan 8.280 nan 0.000 0.486 304 V N 3.324 123.107 119.914 -0.218 0.000 3.130 304 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 304 V C -0.945 175.031 176.094 -0.198 0.000 1.158 304 V CA -1.230 60.996 62.300 -0.123 0.000 1.029 304 V CB 1.970 33.628 31.823 -0.276 0.000 1.057 304 V HN 0.815 nan 8.190 nan 0.000 0.436 305 N N 1.589 120.244 118.700 -0.075 0.000 2.420 305 N HA 0.125 4.865 4.740 -0.000 0.000 0.262 305 N C 0.287 175.692 175.510 -0.175 0.000 1.144 305 N CA 0.119 53.091 53.050 -0.129 0.000 0.952 305 N CB 0.263 38.697 38.487 -0.087 0.000 1.081 305 N HN 0.957 nan 8.380 nan 0.000 0.480 306 H N 3.259 122.207 119.070 -0.203 0.000 2.645 306 H HA 0.053 4.609 4.556 0.000 0.000 0.300 306 H C -0.343 174.915 175.328 -0.118 0.000 1.065 306 H CA -0.025 55.916 56.048 -0.178 0.000 1.173 306 H CB -0.170 29.471 29.762 -0.203 0.000 1.383 306 H HN 0.528 nan 8.280 nan 0.000 0.566 307 N N 1.488 120.175 118.700 -0.021 0.000 2.415 307 N HA -0.016 4.724 4.740 -0.000 0.000 0.246 307 N C 1.056 176.494 175.510 -0.119 0.000 1.078 307 N CA -0.158 52.875 53.050 -0.029 0.000 0.942 307 N CB 0.475 38.949 38.487 -0.023 0.000 1.140 307 N HN 0.362 nan 8.380 nan 0.000 0.501 308 L N 3.879 125.035 121.223 -0.111 0.000 2.275 308 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 308 L C 1.951 178.801 176.870 -0.033 0.000 1.119 308 L CA 0.639 55.407 54.840 -0.120 0.000 0.790 308 L CB -0.083 41.954 42.059 -0.038 0.000 0.919 308 L HN 0.579 nan 8.230 nan 0.000 0.443 309 I N -0.177 120.372 120.570 -0.035 0.000 2.179 309 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 309 I C 2.404 178.467 176.117 -0.089 0.000 1.088 309 I CA 1.389 62.670 61.300 -0.032 0.000 1.357 309 I CB -0.304 37.680 38.000 -0.026 0.000 1.051 309 I HN 0.259 nan 8.210 nan 0.000 0.409 310 E N 1.092 121.217 120.200 -0.126 0.000 2.077 310 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 310 E C 2.359 178.790 176.600 -0.281 0.000 0.989 310 E CA 1.307 57.601 56.400 -0.176 0.000 0.800 310 E CB -0.228 29.378 29.700 -0.156 0.000 0.746 310 E HN 0.534 nan 8.360 nan 0.000 0.452 311 A N 0.664 123.256 122.820 -0.380 0.000 1.858 311 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 311 A C 1.792 178.978 177.584 -0.664 0.000 1.190 311 A CA 1.351 52.981 52.037 -0.679 0.000 0.617 311 A CB -0.558 17.808 19.000 -1.056 0.000 0.827 311 A HN 0.233 nan 8.150 nan 0.000 0.443 312 F N -1.621 118.252 119.950 -0.129 0.000 2.717 312 F HA 0.171 4.698 4.527 -0.000 0.000 0.297 312 F C 2.340 178.088 175.800 -0.086 0.000 1.113 312 F CA 0.183 58.126 58.000 -0.095 0.000 1.319 312 F CB 0.484 39.435 39.000 -0.081 0.000 1.097 312 F HN 0.107 nan 8.300 nan 0.000 0.595 313 E N 0.239 120.461 120.200 0.037 0.000 2.162 313 E HA 0.157 4.507 4.350 -0.000 0.000 0.193 313 E C 2.029 178.582 176.600 -0.078 0.000 0.953 313 E CA 0.729 57.121 56.400 -0.012 0.000 0.849 313 E CB 0.198 29.887 29.700 -0.017 0.000 0.810 313 E HN 0.374 nan 8.360 nan 0.000 0.470 314 L N -1.015 120.132 121.223 -0.126 0.000 2.590 314 L HA 0.301 4.641 4.340 -0.000 0.000 0.227 314 L C 1.339 178.103 176.870 -0.177 0.000 1.099 314 L CA 0.626 55.364 54.840 -0.170 0.000 0.872 314 L CB 0.480 42.438 42.059 -0.167 0.000 1.088 314 L HN 0.243 nan 8.230 nan 0.000 0.479 315 G N 0.018 108.690 108.800 -0.213 0.000 2.227 315 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.168 315 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.168 315 G C 0.432 175.062 174.900 -0.450 0.000 1.006 315 G CA -0.151 44.806 45.100 -0.238 0.000 0.684 315 G HN 0.274 nan 8.290 nan 0.000 0.489 316 A N 0.309 122.771 122.820 -0.596 0.000 3.118 316 A HA 0.847 5.167 4.320 -0.000 0.000 0.256 316 A C 0.671 177.687 177.584 -0.946 0.000 1.667 316 A CA 1.107 52.492 52.037 -1.085 0.000 1.338 316 A CB -0.659 17.881 19.000 -0.767 0.000 1.127 316 A HN 1.989 nan 8.150 nan 0.000 0.634 317 A N 0.371 122.797 122.820 -0.656 0.000 2.427 317 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 317 A C -0.184 177.441 177.584 0.069 0.000 1.036 317 A CA 0.175 52.108 52.037 -0.174 0.000 0.701 317 A CB 1.092 19.936 19.000 -0.260 0.000 1.250 317 A HN 1.623 nan 8.150 nan 0.000 0.412 318 A N 1.672 124.696 122.820 0.341 0.000 2.387 318 A HA 0.898 5.218 4.320 -0.000 0.000 0.303 318 A C -0.648 177.065 177.584 0.215 0.000 1.145 318 A CA -0.560 51.578 52.037 0.169 0.000 0.801 318 A CB 0.916 20.039 19.000 0.205 0.000 1.342 318 A HN 0.968 nan 8.150 nan 0.000 0.440 319 H N -1.179 117.947 119.070 0.094 0.000 2.622 319 H HA 0.582 5.138 4.556 -0.000 0.000 0.363 319 H C -1.662 173.666 175.328 -0.000 0.000 1.151 319 H CA -0.436 55.702 56.048 0.151 0.000 1.184 319 H CB 1.937 31.774 29.762 0.125 0.000 1.643 319 H HN 0.520 nan 8.280 nan 0.000 0.531 320 F N 1.276 121.378 119.950 0.253 0.000 2.480 320 F HA 0.356 4.883 4.527 0.000 0.000 0.329 320 F C -0.060 175.814 175.800 0.124 0.000 1.091 320 F CA -0.812 57.240 58.000 0.087 0.000 0.972 320 F CB 1.581 40.582 39.000 0.002 0.000 1.150 320 F HN 0.236 nan 8.300 nan 0.000 0.467 321 K N 2.827 123.351 120.400 0.206 0.000 2.265 321 K HA 0.640 4.960 4.320 -0.000 0.000 0.267 321 K C -1.373 175.289 176.600 0.104 0.000 0.994 321 K CA -0.656 55.729 56.287 0.163 0.000 0.860 321 K CB 1.991 34.554 32.500 0.105 0.000 1.099 321 K HN 0.293 nan 8.250 nan 0.000 0.448 322 V N 2.817 122.802 119.914 0.118 0.000 2.444 322 V HA 0.240 4.360 4.120 -0.000 0.000 0.294 322 V C 0.184 176.329 176.094 0.086 0.000 1.022 322 V CA -0.917 61.388 62.300 0.009 0.000 0.850 322 V CB 1.568 33.342 31.823 -0.082 0.000 0.992 322 V HN 0.929 nan 8.190 nan 0.000 0.426 323 T N 1.471 116.055 114.554 0.051 0.000 2.899 323 T HA 0.878 5.228 4.350 -0.000 0.000 0.284 323 T C 0.353 175.104 174.700 0.086 0.000 1.004 323 T CA 0.251 62.395 62.100 0.074 0.000 1.043 323 T CB 1.726 70.627 68.868 0.055 0.000 1.013 323 T HN 1.788 nan 8.240 nan 0.000 0.518 324 G N 0.850 109.709 108.800 0.099 0.000 2.331 324 G HA2 0.180 4.140 3.960 -0.000 0.000 0.402 324 G HA3 0.180 4.140 3.960 -0.000 0.000 0.402 324 G C -1.671 173.308 174.900 0.132 0.000 1.275 324 G CA -1.055 44.105 45.100 0.101 0.000 1.003 324 G HN 0.884 nan 8.290 nan 0.000 0.500 325 E N 0.018 120.291 120.200 0.122 0.000 2.197 325 E HA 0.309 4.659 4.350 -0.000 0.000 0.281 325 E C -0.054 176.656 176.600 0.183 0.000 0.995 325 E CA -0.727 55.761 56.400 0.146 0.000 0.808 325 E CB 1.779 31.539 29.700 0.101 0.000 1.093 325 E HN 0.528 nan 8.360 nan 0.000 0.394 326 W N 3.975 125.310 121.300 0.059 0.000 2.193 326 W HA 0.035 4.695 4.660 -0.000 0.000 0.338 326 W C -0.383 176.170 176.519 0.057 0.000 1.310 326 W CA 0.140 57.522 57.345 0.062 0.000 1.243 326 W CB 0.724 30.213 29.460 0.049 0.000 1.165 326 W HN 0.457 nan 8.180 nan 0.000 0.566 327 N N 4.497 122.753 118.700 -0.739 0.000 2.558 327 N HA 0.029 4.769 4.740 -0.000 0.000 0.242 327 N C 0.264 175.469 175.510 -0.508 0.000 0.979 327 N CA -0.069 52.705 53.050 -0.461 0.000 0.931 327 N CB 0.543 38.819 38.487 -0.353 0.000 1.122 327 N HN 0.385 nan 8.380 nan 0.000 0.508 328 D N 1.498 121.844 120.400 -0.090 0.000 2.317 328 D HA -0.125 4.515 4.640 -0.000 0.000 0.211 328 D C 0.728 177.053 176.300 0.042 0.000 0.966 328 D CA 0.562 54.633 54.000 0.118 0.000 0.876 328 D CB 0.500 41.434 40.800 0.223 0.000 0.927 328 D HN 0.605 nan 8.370 nan 0.000 0.519 329 D N 0.837 121.225 120.400 -0.019 0.000 2.097 329 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 329 D C 2.293 178.576 176.300 -0.029 0.000 0.984 329 D CA 0.656 54.648 54.000 -0.014 0.000 0.826 329 D CB -0.078 40.708 40.800 -0.023 0.000 0.973 329 D HN 0.146 nan 8.370 nan 0.000 0.460 330 L N -1.111 120.057 121.223 -0.091 0.000 2.093 330 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 330 L C 1.243 178.088 176.870 -0.041 0.000 1.085 330 L CA 0.537 55.326 54.840 -0.086 0.000 0.755 330 L CB -0.068 41.901 42.059 -0.151 0.000 0.904 330 L HN 0.171 nan 8.230 nan 0.000 0.435 331 M N -1.422 118.156 119.600 -0.036 0.000 2.373 331 M HA 0.305 4.785 4.480 -0.000 0.000 0.290 331 M C -1.496 175.017 176.300 0.354 0.000 1.143 331 M CA -0.140 55.249 55.300 0.149 0.000 0.949 331 M CB 2.398 35.128 32.600 0.215 0.000 1.756 331 M HN -0.254 nan 8.290 nan 0.000 0.494 332 T N 1.391 116.119 114.554 0.290 0.000 2.923 332 T HA 0.386 4.736 4.350 -0.000 0.000 0.311 332 T C -1.463 173.331 174.700 0.156 0.000 1.183 332 T CA -0.360 61.913 62.100 0.288 0.000 1.020 332 T CB 1.877 70.878 68.868 0.221 0.000 1.165 332 T HN 0.664 nan 8.240 nan 0.000 0.482 333 S N 3.273 119.028 115.700 0.092 0.000 2.494 333 S HA 0.257 4.727 4.470 -0.000 0.000 0.312 333 S C 1.489 176.109 174.600 0.034 0.000 1.121 333 S CA -0.633 57.590 58.200 0.037 0.000 1.068 333 S CB -0.286 62.903 63.200 -0.018 0.000 1.141 333 S HN 0.543 nan 8.310 nan 0.000 0.527 334 V N 5.054 124.992 119.914 0.040 0.000 2.343 334 V HA 0.027 4.147 4.120 -0.000 0.000 0.247 334 V C 0.742 176.847 176.094 0.018 0.000 1.051 334 V CA 1.212 63.532 62.300 0.033 0.000 1.036 334 V CB -0.442 31.401 31.823 0.033 0.000 0.654 334 V HN 0.736 nan 8.190 nan 0.000 0.451 335 L N 0.085 121.316 121.223 0.013 0.000 2.446 335 L HA 0.763 5.103 4.340 -0.000 0.000 0.268 335 L C -0.070 176.798 176.870 -0.003 0.000 0.975 335 L CA -0.479 54.364 54.840 0.004 0.000 0.848 335 L CB 1.054 43.116 42.059 0.005 0.000 1.225 335 L HN 0.038 nan 8.230 nan 0.000 0.410 336 A N 5.792 128.605 122.820 -0.012 0.000 2.445 336 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 336 A C -2.200 175.373 177.584 -0.018 0.000 1.075 336 A CA -0.938 51.086 52.037 -0.022 0.000 0.777 336 A CB -0.754 18.228 19.000 -0.031 0.000 1.013 336 A HN 0.666 nan 8.150 nan 0.000 0.493 337 P HA 0.040 nan 4.420 nan 0.000 0.257 337 P C -0.349 176.941 177.300 -0.016 0.000 1.153 337 P CA 1.113 64.202 63.100 -0.018 0.000 0.762 337 P CB 0.149 31.835 31.700 -0.023 0.000 0.743 338 S N 1.420 117.112 115.700 -0.013 0.000 2.547 338 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 338 S C 0.179 174.774 174.600 -0.009 0.000 1.150 338 S CA -0.651 57.542 58.200 -0.011 0.000 0.850 338 S CB 1.181 64.375 63.200 -0.009 0.000 1.118 338 S HN 0.506 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925