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 2dm6_1_A DATA FIRST_RESID -2 DATA SEQUENCE EFXMVKAKSW TLKKHFQGKP TQSDFELKTV ELPPLKNGEV LLEALFLSVD DATA SEQUENCE PYMRIASKRL KEGAVMMGQQ VARVVESKNS AFPAGSIVLA QSGWTTHFIS DATA SEQUENCE DGKGLEKLLT EWPDKLPLSL ALGTIGMPGL TAYFGLLEVc GVKGGETVLV DATA SEQUENCE SAAAGAVGSV VGQIAKLKGC KVVGAAGSDE KIAYLKQIGF DAAFNYKTVN DATA SEQUENCE SLEEALKKAS PDGYDcYFDN VGGEFLNTVL SQMKDFGKIA ICGAISVYNR DATA SEQUENCE MDQLPPGPSP ESIIYKQLRI EGFIVYRWQG DVREKALRDL MKWVLEGKIQ DATA SEQUENCE YHEHVTKGFE NMPAAFIEML NGANLGKAVV TA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 E HA 0.000 nan 4.350 nan 0.000 0.291 -2 E C 0.000 176.449 176.600 -0.252 0.000 1.382 -2 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 -2 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 2 V N 4.560 124.427 119.914 -0.078 0.000 2.383 2 V HA 0.467 4.587 4.120 0.001 0.000 0.275 2 V C -0.107 175.878 176.094 -0.181 0.000 1.036 2 V CA -0.581 61.608 62.300 -0.187 0.000 0.889 2 V CB 1.344 33.015 31.823 -0.254 0.000 0.985 2 V HN 0.665 nan 8.190 nan 0.000 0.459 3 K N 4.102 124.386 120.400 -0.194 0.000 2.292 3 K HA 0.640 4.960 4.320 0.001 0.000 0.270 3 K C -0.035 176.497 176.600 -0.113 0.000 1.062 3 K CA -0.220 55.993 56.287 -0.122 0.000 0.916 3 K CB 1.541 33.995 32.500 -0.077 0.000 1.166 3 K HN 0.790 nan 8.250 nan 0.000 0.458 4 A N 4.235 127.021 122.820 -0.056 0.000 2.309 4 A HA 0.204 4.525 4.320 0.001 0.000 0.290 4 A C -0.391 177.185 177.584 -0.013 0.000 1.206 4 A CA -0.449 51.606 52.037 0.030 0.000 0.850 4 A CB 0.200 19.237 19.000 0.062 0.000 1.118 4 A HN 0.637 nan 8.150 nan 0.000 0.523 5 K N 1.869 122.225 120.400 -0.072 0.000 2.201 5 K HA 0.542 4.863 4.320 0.001 0.000 0.278 5 K C -0.630 175.941 176.600 -0.049 0.000 1.027 5 K CA -0.066 56.161 56.287 -0.101 0.000 0.909 5 K CB 1.344 33.760 32.500 -0.140 0.000 1.062 5 K HN 0.625 nan 8.250 nan 0.000 0.465 6 S N 1.598 117.332 115.700 0.056 0.000 2.536 6 S HA 0.343 4.813 4.470 0.001 0.000 0.287 6 S C -1.326 173.352 174.600 0.130 0.000 1.101 6 S CA -0.924 57.405 58.200 0.216 0.000 0.950 6 S CB 0.779 64.078 63.200 0.164 0.000 1.056 6 S HN 0.441 nan 8.310 nan 0.000 0.481 7 W N 2.571 124.098 121.300 0.378 0.000 2.322 7 W HA 0.444 5.105 4.660 0.000 0.000 0.307 7 W C 0.844 177.416 176.519 0.088 0.000 1.220 7 W CA -0.346 57.135 57.345 0.225 0.000 1.210 7 W CB 1.118 30.748 29.460 0.283 0.000 1.223 7 W HN 0.658 nan 8.180 nan 0.000 0.511 8 T N 0.888 115.644 114.554 0.336 0.000 2.940 8 T HA 0.482 4.832 4.350 0.001 0.000 0.288 8 T C -0.899 173.832 174.700 0.052 0.000 1.033 8 T CA -1.084 61.085 62.100 0.116 0.000 1.033 8 T CB 1.543 70.446 68.868 0.059 0.000 1.079 8 T HN 0.249 nan 8.240 nan 0.000 0.496 9 L N 2.567 123.698 121.223 -0.154 0.000 2.401 9 L HA 0.357 4.697 4.340 0.001 0.000 0.283 9 L C 1.607 178.295 176.870 -0.304 0.000 1.151 9 L CA 0.091 54.717 54.840 -0.357 0.000 0.942 9 L CB -0.322 41.424 42.059 -0.523 0.000 1.283 9 L HN 0.842 nan 8.230 nan 0.000 0.442 10 K N 2.712 122.984 120.400 -0.213 0.000 2.026 10 K HA -0.085 4.235 4.320 0.001 0.000 0.208 10 K C -0.055 176.423 176.600 -0.203 0.000 1.048 10 K CA 1.378 57.581 56.287 -0.139 0.000 0.929 10 K CB 0.288 32.762 32.500 -0.043 0.000 0.713 10 K HN 0.517 nan 8.250 nan 0.000 0.439 11 K N 0.064 120.289 120.400 -0.292 0.000 2.464 11 K HA 0.244 4.564 4.320 0.001 0.000 0.253 11 K C -1.114 175.228 176.600 -0.430 0.000 0.933 11 K CA -0.771 55.358 56.287 -0.263 0.000 0.801 11 K CB 1.904 34.328 32.500 -0.127 0.000 1.271 11 K HN 0.071 nan 8.250 nan 0.000 0.430 12 H N 1.448 120.326 119.070 -0.320 0.000 2.948 12 H HA 0.004 4.560 4.556 0.001 0.000 0.351 12 H C -0.139 175.024 175.328 -0.275 0.000 1.079 12 H CA 0.853 56.665 56.048 -0.393 0.000 1.407 12 H CB 0.302 29.936 29.762 -0.214 0.000 1.373 12 H HN 0.281 nan 8.280 nan 0.000 0.605 13 F N 1.355 121.338 119.950 0.056 0.000 2.467 13 F HA 0.112 4.640 4.527 0.001 0.000 0.362 13 F C 1.041 176.861 175.800 0.033 0.000 1.090 13 F CA -0.019 57.989 58.000 0.014 0.000 1.202 13 F CB 0.346 39.368 39.000 0.036 0.000 1.113 13 F HN 0.260 nan 8.300 nan 0.000 0.541 14 Q N 2.368 122.298 119.800 0.218 0.000 2.381 14 Q HA 0.482 4.822 4.340 0.001 0.000 0.263 14 Q C 0.710 176.768 176.000 0.097 0.000 1.030 14 Q CA -0.092 55.786 55.803 0.124 0.000 0.772 14 Q CB 1.829 30.615 28.738 0.081 0.000 1.232 14 Q HN 0.974 nan 8.270 nan 0.000 0.476 15 G N 3.513 112.363 108.800 0.084 0.000 2.543 15 G HA2 -0.318 3.643 3.960 0.001 0.000 0.286 15 G HA3 -0.318 3.643 3.960 0.001 0.000 0.286 15 G C -0.451 174.466 174.900 0.028 0.000 1.153 15 G CA -0.376 44.755 45.100 0.052 0.000 0.968 15 G HN 0.511 nan 8.290 nan 0.000 0.544 16 K N 2.307 122.705 120.400 -0.004 0.000 2.276 16 K HA 0.457 4.778 4.320 0.001 0.000 0.283 16 K C -2.393 174.161 176.600 -0.078 0.000 1.044 16 K CA -1.305 54.943 56.287 -0.066 0.000 0.944 16 K CB 1.140 33.604 32.500 -0.061 0.000 1.012 16 K HN 0.190 nan 8.250 nan 0.000 0.472 17 P HA -0.027 nan 4.420 nan 0.000 0.268 17 P C -0.627 176.673 177.300 -0.001 0.000 1.205 17 P CA -0.029 62.926 63.100 -0.242 0.000 0.771 17 P CB 0.642 31.922 31.700 -0.700 0.000 0.858 18 T N -1.439 113.196 114.554 0.134 0.000 2.916 18 T HA 0.274 4.624 4.350 0.001 0.000 0.292 18 T C 0.941 175.811 174.700 0.284 0.000 1.064 18 T CA -0.588 61.604 62.100 0.153 0.000 1.011 18 T CB 1.535 70.463 68.868 0.100 0.000 1.152 18 T HN 0.163 nan 8.240 nan 0.000 0.510 19 Q N 1.319 121.251 119.800 0.219 0.000 2.152 19 Q HA -0.144 4.197 4.340 0.001 0.000 0.206 19 Q C 2.131 178.309 176.000 0.297 0.000 0.985 19 Q CA 2.458 58.407 55.803 0.243 0.000 0.863 19 Q CB -0.626 28.181 28.738 0.115 0.000 0.904 19 Q HN 0.870 nan 8.270 nan 0.000 0.422 20 S N -1.375 114.443 115.700 0.196 0.000 2.603 20 S HA -0.001 4.470 4.470 0.001 0.000 0.220 20 S C 0.686 175.342 174.600 0.094 0.000 0.967 20 S CA 0.604 58.893 58.200 0.148 0.000 0.920 20 S CB 0.040 63.298 63.200 0.098 0.000 0.773 20 S HN 0.289 nan 8.310 nan 0.000 0.529 21 D N 0.611 121.039 120.400 0.047 0.000 2.363 21 D HA 0.264 4.905 4.640 0.001 0.000 0.226 21 D C -0.567 175.474 176.300 -0.431 0.000 1.020 21 D CA 0.393 54.272 54.000 -0.201 0.000 0.892 21 D CB -0.053 40.639 40.800 -0.181 0.000 0.900 21 D HN 0.438 nan 8.370 nan 0.000 0.531 22 F N 0.174 120.193 119.950 0.114 0.000 2.546 22 F HA 0.426 4.954 4.527 0.001 0.000 0.320 22 F C 0.276 176.247 175.800 0.285 0.000 1.076 22 F CA -1.113 56.978 58.000 0.152 0.000 0.928 22 F CB 1.915 40.946 39.000 0.050 0.000 1.189 22 F HN -0.394 nan 8.300 nan 0.000 0.465 23 E N 2.545 123.069 120.200 0.541 0.000 2.274 23 E HA 0.378 4.729 4.350 0.001 0.000 0.269 23 E C -1.835 174.924 176.600 0.266 0.000 0.891 23 E CA -0.964 55.665 56.400 0.382 0.000 0.784 23 E CB 2.003 31.805 29.700 0.171 0.000 1.225 23 E HN 0.629 nan 8.360 nan 0.000 0.412 24 L N 4.857 126.058 121.223 -0.037 0.000 2.410 24 L HA 0.265 4.605 4.340 0.001 0.000 0.273 24 L C -0.526 176.245 176.870 -0.164 0.000 1.152 24 L CA 0.532 55.103 54.840 -0.447 0.000 0.855 24 L CB 0.327 41.902 42.059 -0.806 0.000 1.129 24 L HN 0.491 nan 8.230 nan 0.000 0.463 25 K N 2.210 122.536 120.400 -0.123 0.000 2.328 25 K HA 0.731 5.051 4.320 0.001 0.000 0.246 25 K C -1.278 175.287 176.600 -0.059 0.000 0.955 25 K CA -0.706 55.546 56.287 -0.058 0.000 0.817 25 K CB 1.725 34.216 32.500 -0.015 0.000 1.208 25 K HN 0.492 nan 8.250 nan 0.000 0.432 26 T N 1.446 115.973 114.554 -0.043 0.000 2.812 26 T HA 0.426 4.777 4.350 0.001 0.000 0.282 26 T C -1.053 173.632 174.700 -0.027 0.000 0.990 26 T CA -0.729 61.347 62.100 -0.038 0.000 0.960 26 T CB 1.455 70.299 68.868 -0.041 0.000 0.948 26 T HN 0.395 nan 8.240 nan 0.000 0.438 27 V N 3.015 122.915 119.914 -0.024 0.000 2.638 27 V HA 0.332 4.452 4.120 0.001 0.000 0.306 27 V C -0.188 175.886 176.094 -0.034 0.000 1.052 27 V CA -1.095 61.191 62.300 -0.023 0.000 0.885 27 V CB 2.026 33.842 31.823 -0.011 0.000 0.999 27 V HN 0.880 nan 8.190 nan 0.000 0.424 28 E N 4.611 124.788 120.200 -0.037 0.000 2.265 28 E HA 0.340 4.691 4.350 0.001 0.000 0.272 28 E C -0.710 175.860 176.600 -0.049 0.000 1.067 28 E CA -0.146 56.226 56.400 -0.047 0.000 0.900 28 E CB 0.837 30.512 29.700 -0.040 0.000 1.017 28 E HN 0.456 nan 8.360 nan 0.000 0.431 29 L N 5.493 126.679 121.223 -0.061 0.000 2.436 29 L HA 0.289 4.629 4.340 0.001 0.000 0.265 29 L C -1.585 175.249 176.870 -0.060 0.000 1.168 29 L CA -1.896 52.906 54.840 -0.064 0.000 0.815 29 L CB 0.017 42.031 42.059 -0.075 0.000 1.109 29 L HN 0.395 nan 8.230 nan 0.000 0.462 30 P HA 0.308 nan 4.420 nan 0.000 0.276 30 P C -2.613 174.655 177.300 -0.054 0.000 1.252 30 P CA -1.393 61.675 63.100 -0.054 0.000 0.802 30 P CB -0.269 31.398 31.700 -0.054 0.000 1.035 31 P HA 0.160 nan 4.420 nan 0.000 0.270 31 P C -0.155 177.121 177.300 -0.040 0.000 1.223 31 P CA -0.065 63.013 63.100 -0.038 0.000 0.785 31 P CB 0.285 31.966 31.700 -0.033 0.000 0.923 32 L N 1.788 122.991 121.223 -0.033 0.000 2.453 32 L HA 0.136 4.476 4.340 0.001 0.000 0.272 32 L C 1.021 177.876 176.870 -0.026 0.000 1.182 32 L CA 0.096 54.917 54.840 -0.033 0.000 0.858 32 L CB -0.009 42.038 42.059 -0.021 0.000 1.120 32 L HN 0.335 nan 8.230 nan 0.000 0.474 33 K N 2.168 122.551 120.400 -0.028 0.000 2.090 33 K HA 0.253 4.574 4.320 0.001 0.000 0.249 33 K C -0.279 176.315 176.600 -0.009 0.000 0.995 33 K CA -0.717 55.559 56.287 -0.019 0.000 0.914 33 K CB 0.669 33.155 32.500 -0.023 0.000 1.057 33 K HN 0.483 nan 8.250 nan 0.000 0.462 34 N N 0.134 118.832 118.700 -0.004 0.000 2.412 34 N HA -0.001 4.740 4.740 0.001 0.000 0.254 34 N C 0.699 176.216 175.510 0.011 0.000 1.232 34 N CA 0.914 53.967 53.050 0.005 0.000 0.880 34 N CB 0.380 38.870 38.487 0.004 0.000 1.076 34 N HN 0.824 nan 8.380 nan 0.000 0.458 35 G N 0.847 109.661 108.800 0.024 0.000 2.175 35 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 35 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 35 G C -0.163 174.764 174.900 0.045 0.000 0.982 35 G CA -0.113 45.010 45.100 0.039 0.000 0.641 35 G HN 0.598 nan 8.290 nan 0.000 0.527 36 E N -0.539 119.676 120.200 0.024 0.000 2.235 36 E HA 0.663 5.014 4.350 0.001 0.000 0.265 36 E C 0.088 176.697 176.600 0.015 0.000 0.940 36 E CA -0.522 55.880 56.400 0.005 0.000 0.819 36 E CB 2.679 32.359 29.700 -0.032 0.000 1.206 36 E HN 0.723 nan 8.360 nan 0.000 0.409 37 V N -0.629 119.280 119.914 -0.008 0.000 2.914 37 V HA 0.589 4.709 4.120 0.001 0.000 0.314 37 V C -1.013 175.068 176.094 -0.021 0.000 1.084 37 V CA -1.170 61.132 62.300 0.002 0.000 0.963 37 V CB 1.593 33.420 31.823 0.007 0.000 1.025 37 V HN 0.489 nan 8.190 nan 0.000 0.432 38 L N 3.892 125.116 121.223 0.002 0.000 2.287 38 L HA 0.677 5.018 4.340 0.001 0.000 0.287 38 L C -0.757 176.142 176.870 0.049 0.000 1.022 38 L CA -0.117 54.732 54.840 0.015 0.000 0.814 38 L CB 0.823 42.891 42.059 0.015 0.000 1.217 38 L HN 0.733 nan 8.230 nan 0.000 0.420 39 L N 4.510 125.782 121.223 0.082 0.000 2.325 39 L HA 0.593 4.934 4.340 0.001 0.000 0.278 39 L C -0.266 176.638 176.870 0.056 0.000 1.023 39 L CA -0.580 54.302 54.840 0.070 0.000 0.811 39 L CB 1.839 43.955 42.059 0.095 0.000 1.249 39 L HN 0.622 nan 8.230 nan 0.000 0.431 40 E N 2.135 122.312 120.200 -0.039 0.000 2.191 40 E HA 0.517 4.868 4.350 0.001 0.000 0.263 40 E C -0.802 175.655 176.600 -0.238 0.000 0.881 40 E CA -0.806 55.457 56.400 -0.228 0.000 0.757 40 E CB 1.924 31.529 29.700 -0.160 0.000 1.147 40 E HN 0.708 nan 8.360 nan 0.000 0.414 41 A N 4.944 127.581 122.820 -0.304 0.000 2.546 41 A HA 0.112 4.432 4.320 0.001 0.000 0.243 41 A C 0.524 177.950 177.584 -0.263 0.000 1.063 41 A CA 0.232 52.134 52.037 -0.226 0.000 0.757 41 A CB 0.231 19.113 19.000 -0.198 0.000 0.991 41 A HN 0.866 nan 8.150 nan 0.000 0.503 42 L N 0.896 121.958 121.223 -0.269 0.000 2.435 42 L HA 0.320 4.661 4.340 0.001 0.000 0.195 42 L C -0.475 175.926 176.870 -0.782 0.000 1.072 42 L CA 0.500 55.024 54.840 -0.527 0.000 0.833 42 L CB 0.075 41.836 42.059 -0.497 0.000 1.081 42 L HN 0.673 nan 8.230 nan 0.000 0.485 43 F N 0.413 120.323 119.950 -0.066 0.000 2.557 43 F HA 0.530 5.058 4.527 0.001 0.000 0.316 43 F C -0.870 174.891 175.800 -0.064 0.000 1.141 43 F CA -0.736 57.228 58.000 -0.059 0.000 0.922 43 F CB 1.546 40.510 39.000 -0.061 0.000 1.194 43 F HN -0.286 nan 8.300 nan 0.000 0.443 44 L N 2.096 123.371 121.223 0.087 0.000 2.341 44 L HA 0.557 4.897 4.340 0.001 0.000 0.278 44 L C 0.236 177.061 176.870 -0.074 0.000 1.005 44 L CA -0.458 54.373 54.840 -0.016 0.000 0.818 44 L CB 1.823 43.843 42.059 -0.064 0.000 1.259 44 L HN 0.582 nan 8.230 nan 0.000 0.418 45 S N 1.931 117.592 115.700 -0.065 0.000 2.565 45 S HA 0.673 5.143 4.470 0.001 0.000 0.274 45 S C -0.348 174.152 174.600 -0.167 0.000 1.309 45 S CA -0.650 57.515 58.200 -0.058 0.000 1.043 45 S CB 0.718 63.938 63.200 0.034 0.000 0.939 45 S HN 0.490 nan 8.310 nan 0.000 0.504 46 V N 2.064 121.901 119.914 -0.127 0.000 2.555 46 V HA 0.814 4.935 4.120 0.001 0.000 0.302 46 V C -1.098 175.032 176.094 0.061 0.000 1.038 46 V CA -0.833 61.415 62.300 -0.087 0.000 0.887 46 V CB 1.590 33.368 31.823 -0.074 0.000 0.991 46 V HN 0.838 nan 8.190 nan 0.000 0.434 47 D N 3.707 124.151 120.400 0.074 0.000 2.661 47 D HA 0.533 5.173 4.640 0.001 0.000 0.228 47 D C -2.344 174.039 176.300 0.137 0.000 1.183 47 D CA -1.231 52.815 54.000 0.077 0.000 0.844 47 D CB 2.721 43.542 40.800 0.036 0.000 1.555 47 D HN 0.256 nan 8.370 nan 0.000 0.453 48 P HA -0.214 nan 4.420 nan 0.000 0.216 48 P C 1.153 178.569 177.300 0.193 0.000 1.153 48 P CA 1.188 64.449 63.100 0.269 0.000 0.858 48 P CB -0.109 31.810 31.700 0.365 0.000 0.789 49 Y N -1.480 118.913 120.300 0.156 0.000 2.384 49 Y HA -0.120 4.430 4.550 0.001 0.000 0.289 49 Y C 1.917 177.873 175.900 0.092 0.000 1.152 49 Y CA 0.881 59.007 58.100 0.044 0.000 1.258 49 Y CB -1.741 36.760 38.460 0.070 0.000 0.979 49 Y HN -0.100 nan 8.280 nan 0.000 0.549 50 M N -0.001 119.410 119.600 -0.315 0.000 2.296 50 M HA -0.110 4.370 4.480 0.001 0.000 0.265 50 M C 2.212 178.629 176.300 0.195 0.000 1.064 50 M CA 1.622 56.828 55.300 -0.157 0.000 1.109 50 M CB -0.216 32.183 32.600 -0.334 0.000 1.396 50 M HN 0.182 nan 8.290 nan 0.000 0.430 51 R N 1.177 121.876 120.500 0.332 0.000 2.115 51 R HA -0.063 4.277 4.340 0.001 0.000 0.230 51 R C 1.609 178.030 176.300 0.201 0.000 1.111 51 R CA 1.526 57.830 56.100 0.340 0.000 0.976 51 R CB -0.392 30.032 30.300 0.206 0.000 0.870 51 R HN 0.251 nan 8.270 nan 0.000 0.445 52 I N -0.060 120.537 120.570 0.044 0.000 2.296 52 I HA 0.055 4.226 4.170 0.001 0.000 0.242 52 I C 2.150 178.316 176.117 0.081 0.000 1.087 52 I CA 1.327 62.626 61.300 -0.002 0.000 1.393 52 I CB -1.616 36.299 38.000 -0.143 0.000 1.093 52 I HN 0.196 nan 8.210 nan 0.000 0.421 53 A N 1.247 124.144 122.820 0.127 0.000 2.070 53 A HA -0.169 4.151 4.320 0.001 0.000 0.220 53 A C 2.409 180.048 177.584 0.091 0.000 1.159 53 A CA 1.889 54.006 52.037 0.133 0.000 0.656 53 A CB -0.811 18.328 19.000 0.231 0.000 0.800 53 A HN 0.578 nan 8.150 nan 0.000 0.453 54 S N -0.132 115.629 115.700 0.102 0.000 2.474 54 S HA -0.140 4.331 4.470 0.001 0.000 0.235 54 S C 1.666 176.314 174.600 0.080 0.000 0.997 54 S CA 1.285 59.502 58.200 0.029 0.000 0.949 54 S CB -0.269 62.974 63.200 0.072 0.000 0.766 54 S HN 0.643 nan 8.310 nan 0.000 0.517 55 K N 1.202 121.675 120.400 0.122 0.000 2.057 55 K HA 0.031 4.352 4.320 0.001 0.000 0.207 55 K C 2.447 179.106 176.600 0.099 0.000 1.049 55 K CA 1.307 57.651 56.287 0.095 0.000 0.931 55 K CB -0.163 32.353 32.500 0.028 0.000 0.714 55 K HN 0.314 nan 8.250 nan 0.000 0.440 56 R N 0.510 121.051 120.500 0.069 0.000 2.236 56 R HA 0.095 4.436 4.340 0.001 0.000 0.208 56 R C 0.401 176.733 176.300 0.054 0.000 1.036 56 R CA 0.089 56.217 56.100 0.046 0.000 1.001 56 R CB -0.029 30.288 30.300 0.030 0.000 0.896 56 R HN 0.088 nan 8.270 nan 0.000 0.464 57 L N 1.855 123.109 121.223 0.052 0.000 2.485 57 L HA 0.024 4.364 4.340 0.001 0.000 0.275 57 L C 0.443 177.313 176.870 -0.000 0.000 1.207 57 L CA 0.220 55.050 54.840 -0.018 0.000 0.855 57 L CB 0.413 42.396 42.059 -0.127 0.000 1.114 57 L HN 0.020 nan 8.230 nan 0.000 0.485 58 K N 3.927 124.311 120.400 -0.027 0.000 2.349 58 K HA 0.038 4.359 4.320 0.001 0.000 0.289 58 K C 0.021 176.556 176.600 -0.108 0.000 1.064 58 K CA -0.607 55.665 56.287 -0.024 0.000 0.947 58 K CB 0.506 32.995 32.500 -0.018 0.000 1.007 58 K HN 0.418 nan 8.250 nan 0.000 0.478 59 E N 3.496 123.608 120.200 -0.146 0.000 2.868 59 E HA -0.119 4.232 4.350 0.001 0.000 0.246 59 E C 0.673 177.183 176.600 -0.150 0.000 0.962 59 E CA 1.007 57.261 56.400 -0.244 0.000 0.955 59 E CB 0.073 29.662 29.700 -0.185 0.000 0.903 59 E HN 0.917 nan 8.360 nan 0.000 0.524 60 G N 1.609 110.311 108.800 -0.164 0.000 2.284 60 G HA2 -0.162 3.798 3.960 0.001 0.000 0.201 60 G HA3 -0.162 3.798 3.960 0.001 0.000 0.201 60 G C 0.429 175.285 174.900 -0.073 0.000 0.998 60 G CA 0.064 45.108 45.100 -0.093 0.000 0.651 60 G HN 0.988 nan 8.290 nan 0.000 0.489 61 A N 0.256 123.019 122.820 -0.095 0.000 2.386 61 A HA 0.667 4.987 4.320 0.001 0.000 0.246 61 A C 0.866 178.407 177.584 -0.070 0.000 1.089 61 A CA 0.501 52.497 52.037 -0.068 0.000 0.790 61 A CB 0.552 19.510 19.000 -0.071 0.000 1.042 61 A HN 1.163 nan 8.150 nan 0.000 0.497 62 V N 3.213 123.109 119.914 -0.030 0.000 2.614 62 V HA 0.060 4.181 4.120 0.001 0.000 0.291 62 V C 0.780 176.802 176.094 -0.119 0.000 1.049 62 V CA -0.207 62.083 62.300 -0.016 0.000 1.038 62 V CB 0.700 32.564 31.823 0.068 0.000 0.980 62 V HN 0.817 nan 8.190 nan 0.000 0.481 63 M N 6.322 125.751 119.600 -0.287 0.000 2.248 63 M HA 0.162 4.643 4.480 0.001 0.000 0.345 63 M C 0.213 176.311 176.300 -0.336 0.000 1.243 63 M CA 0.169 55.111 55.300 -0.596 0.000 1.090 63 M CB 0.788 32.425 32.600 -1.605 0.000 1.683 63 M HN 0.723 nan 8.290 nan 0.000 0.450 64 M N 1.790 121.294 119.600 -0.161 0.000 2.228 64 M HA 0.742 5.223 4.480 0.001 0.000 0.326 64 M C 0.027 176.479 176.300 0.253 0.000 1.122 64 M CA -0.092 55.250 55.300 0.070 0.000 1.161 64 M CB 0.264 32.934 32.600 0.117 0.000 1.437 64 M HN 0.720 nan 8.290 nan 0.000 0.465 65 G N 1.068 110.033 108.800 0.276 0.000 2.347 65 G HA2 0.155 4.116 3.960 0.001 0.000 0.303 65 G HA3 0.155 4.116 3.960 0.001 0.000 0.303 65 G C -2.227 172.779 174.900 0.177 0.000 1.481 65 G CA -0.883 44.395 45.100 0.297 0.000 0.914 65 G HN 1.057 nan 8.290 nan 0.000 0.638 66 Q N -0.387 119.509 119.800 0.160 0.000 2.222 66 Q HA 0.658 4.999 4.340 0.001 0.000 0.252 66 Q C 0.028 176.050 176.000 0.038 0.000 0.926 66 Q CA -0.577 55.274 55.803 0.079 0.000 0.899 66 Q CB 1.164 29.968 28.738 0.110 0.000 1.250 66 Q HN 0.727 nan 8.270 nan 0.000 0.441 67 Q N 0.066 119.865 119.800 -0.003 0.000 2.495 67 Q HA 0.634 4.974 4.340 0.001 0.000 0.287 67 Q C -1.511 174.484 176.000 -0.008 0.000 1.078 67 Q CA -1.025 54.776 55.803 -0.003 0.000 0.793 67 Q CB 1.717 30.440 28.738 -0.026 0.000 1.459 67 Q HN 0.369 nan 8.270 nan 0.000 0.422 68 V N 0.983 120.915 119.914 0.029 0.000 2.407 68 V HA 0.783 4.904 4.120 0.001 0.000 0.278 68 V C -0.490 175.596 176.094 -0.014 0.000 1.037 68 V CA -0.113 62.198 62.300 0.018 0.000 0.900 68 V CB 0.816 32.696 31.823 0.095 0.000 0.983 68 V HN 0.855 nan 8.190 nan 0.000 0.459 69 A N 5.437 128.228 122.820 -0.049 0.000 2.454 69 A HA 0.817 5.137 4.320 0.001 0.000 0.302 69 A C -0.475 177.075 177.584 -0.057 0.000 1.079 69 A CA -0.883 51.111 52.037 -0.071 0.000 0.731 69 A CB 1.505 20.465 19.000 -0.068 0.000 1.299 69 A HN 0.762 nan 8.150 nan 0.000 0.413 70 R N 1.327 121.789 120.500 -0.064 0.000 2.349 70 R HA 0.529 4.869 4.340 0.001 0.000 0.299 70 R C -1.154 175.138 176.300 -0.013 0.000 1.027 70 R CA -0.408 55.670 56.100 -0.036 0.000 0.958 70 R CB 0.984 31.257 30.300 -0.045 0.000 1.047 70 R HN 0.490 nan 8.270 nan 0.000 0.468 71 V N 6.157 126.077 119.914 0.010 0.000 2.415 71 V HA 0.000 4.121 4.120 0.001 0.000 0.267 71 V C 1.232 177.343 176.094 0.028 0.000 1.042 71 V CA -0.053 62.264 62.300 0.029 0.000 1.000 71 V CB 1.053 32.914 31.823 0.062 0.000 1.015 71 V HN 0.741 nan 8.190 nan 0.000 0.478 72 V N 4.039 123.971 119.914 0.030 0.000 2.331 72 V HA 0.042 4.162 4.120 0.001 0.000 0.242 72 V C 0.865 176.975 176.094 0.026 0.000 1.034 72 V CA 1.291 63.608 62.300 0.028 0.000 1.027 72 V CB -0.130 31.720 31.823 0.045 0.000 0.667 72 V HN 0.899 nan 8.190 nan 0.000 0.457 73 E N -0.772 119.445 120.200 0.028 0.000 2.293 73 E HA 0.612 4.962 4.350 0.001 0.000 0.270 73 E C -1.019 175.600 176.600 0.032 0.000 0.879 73 E CA -0.171 56.244 56.400 0.025 0.000 0.756 73 E CB 2.336 32.046 29.700 0.017 0.000 1.208 73 E HN 0.166 nan 8.360 nan 0.000 0.428 74 S N 1.459 117.181 115.700 0.037 0.000 2.575 74 S HA 0.329 4.800 4.470 0.001 0.000 0.278 74 S C -0.817 173.809 174.600 0.043 0.000 1.139 74 S CA -0.709 57.522 58.200 0.052 0.000 0.954 74 S CB 0.681 63.928 63.200 0.078 0.000 1.054 74 S HN 0.486 nan 8.310 nan 0.000 0.483 75 K N 2.886 123.312 120.400 0.043 0.000 2.726 75 K HA 0.289 4.610 4.320 0.001 0.000 0.209 75 K C -0.372 176.259 176.600 0.051 0.000 1.082 75 K CA -0.318 55.990 56.287 0.036 0.000 1.081 75 K CB 0.293 32.806 32.500 0.020 0.000 0.830 75 K HN 0.394 nan 8.250 nan 0.000 0.470 76 N N 0.789 119.538 118.700 0.081 0.000 2.504 76 N HA 0.024 4.765 4.740 0.001 0.000 0.280 76 N C 0.461 176.024 175.510 0.089 0.000 1.052 76 N CA -0.094 53.024 53.050 0.114 0.000 0.887 76 N CB 1.702 40.320 38.487 0.219 0.000 1.323 76 N HN 0.056 nan 8.380 nan 0.000 0.509 77 S N 2.042 117.759 115.700 0.029 0.000 2.447 77 S HA -0.065 4.405 4.470 0.001 0.000 0.233 77 S C 1.701 176.249 174.600 -0.085 0.000 1.006 77 S CA 0.822 59.013 58.200 -0.014 0.000 0.957 77 S CB -0.011 63.176 63.200 -0.021 0.000 0.773 77 S HN 0.528 nan 8.310 nan 0.000 0.507 78 A N 0.620 123.335 122.820 -0.174 0.000 2.014 78 A HA 0.355 4.676 4.320 0.001 0.000 0.218 78 A C 0.427 177.585 177.584 -0.711 0.000 1.163 78 A CA 0.331 52.078 52.037 -0.483 0.000 0.652 78 A CB -0.404 18.187 19.000 -0.682 0.000 0.808 78 A HN 0.544 nan 8.150 nan 0.000 0.449 79 F N 0.202 120.158 119.950 0.011 0.000 2.564 79 F HA 0.384 4.911 4.527 0.001 0.000 0.361 79 F C -2.744 173.061 175.800 0.009 0.000 1.161 79 F CA -3.070 54.937 58.000 0.011 0.000 1.198 79 F CB 0.960 39.970 39.000 0.016 0.000 1.424 79 F HN -0.074 nan 8.300 nan 0.000 0.517 80 P HA 0.169 nan 4.420 nan 0.000 0.272 80 P C -0.167 177.180 177.300 0.078 0.000 1.230 80 P CA -0.355 62.788 63.100 0.071 0.000 0.788 80 P CB 0.749 32.469 31.700 0.034 0.000 0.949 81 A N 1.884 124.737 122.820 0.056 0.000 2.540 81 A HA 0.399 4.719 4.320 0.001 0.000 0.239 81 A C 1.547 179.153 177.584 0.037 0.000 1.061 81 A CA 0.926 52.990 52.037 0.045 0.000 0.758 81 A CB -1.556 17.464 19.000 0.032 0.000 0.991 81 A HN 0.877 nan 8.150 nan 0.000 0.502 82 G N 1.263 110.082 108.800 0.031 0.000 2.217 82 G HA2 -0.204 3.757 3.960 0.001 0.000 0.246 82 G HA3 -0.204 3.757 3.960 0.001 0.000 0.246 82 G C 0.710 175.626 174.900 0.026 0.000 0.990 82 G CA 0.927 46.041 45.100 0.022 0.000 0.627 82 G HN 2.190 nan 8.290 nan 0.000 0.522 83 S N 0.648 116.374 115.700 0.044 0.000 2.600 83 S HA 0.711 5.182 4.470 0.001 0.000 0.265 83 S C 0.234 174.857 174.600 0.038 0.000 1.325 83 S CA -0.489 57.742 58.200 0.051 0.000 1.002 83 S CB 1.510 64.762 63.200 0.086 0.000 0.921 83 S HN 0.524 nan 8.310 nan 0.000 0.554 84 I N 2.203 122.784 120.570 0.018 0.000 2.404 84 I HA 0.518 4.689 4.170 0.001 0.000 0.293 84 I C 0.081 176.193 176.117 -0.008 0.000 0.992 84 I CA -0.806 60.481 61.300 -0.022 0.000 1.149 84 I CB 1.161 39.110 38.000 -0.085 0.000 1.315 84 I HN 0.788 nan 8.210 nan 0.000 0.446 85 V N 4.390 124.290 119.914 -0.023 0.000 3.040 85 V HA 0.640 4.760 4.120 0.001 0.000 0.312 85 V C -0.613 175.448 176.094 -0.055 0.000 1.115 85 V CA -1.016 61.271 62.300 -0.021 0.000 0.998 85 V CB 2.358 34.146 31.823 -0.059 0.000 1.042 85 V HN 0.485 nan 8.190 nan 0.000 0.433 86 L N 2.867 124.065 121.223 -0.042 0.000 2.292 86 L HA 0.843 5.184 4.340 0.001 0.000 0.284 86 L C 0.359 177.196 176.870 -0.055 0.000 1.065 86 L CA -0.140 54.676 54.840 -0.040 0.000 0.806 86 L CB 1.425 43.476 42.059 -0.013 0.000 1.175 86 L HN 1.052 nan 8.230 nan 0.000 0.431 87 A N 3.144 125.920 122.820 -0.074 0.000 2.398 87 A HA 0.499 4.819 4.320 0.001 0.000 0.301 87 A C -0.704 176.799 177.584 -0.136 0.000 1.041 87 A CA -0.674 51.289 52.037 -0.123 0.000 0.711 87 A CB 1.404 20.300 19.000 -0.172 0.000 1.240 87 A HN 0.586 nan 8.150 nan 0.000 0.420 88 Q N 1.982 121.704 119.800 -0.130 0.000 3.181 88 Q HA 0.105 4.446 4.340 0.001 0.000 0.293 88 Q C 0.839 176.692 176.000 -0.245 0.000 1.406 88 Q CA 0.520 56.258 55.803 -0.107 0.000 1.026 88 Q CB 0.215 28.923 28.738 -0.051 0.000 1.630 88 Q HN 0.861 nan 8.270 nan 0.000 0.553 89 S N -1.494 113.965 115.700 -0.403 0.000 2.539 89 S HA 0.344 4.815 4.470 0.001 0.000 0.221 89 S C 0.990 175.387 174.600 -0.337 0.000 0.987 89 S CA 0.145 57.840 58.200 -0.842 0.000 0.929 89 S CB 0.402 62.752 63.200 -1.417 0.000 0.832 89 S HN 0.631 nan 8.310 nan 0.000 0.492 90 G N 1.009 109.776 108.800 -0.054 0.000 2.741 90 G HA2 -0.233 3.728 3.960 0.001 0.000 0.222 90 G HA3 -0.233 3.728 3.960 0.001 0.000 0.222 90 G C -0.866 174.250 174.900 0.360 0.000 1.364 90 G CA -0.330 44.881 45.100 0.185 0.000 0.866 90 G HN 0.430 nan 8.290 nan 0.000 0.555 91 W N 1.054 122.422 121.300 0.112 0.000 2.290 91 W HA 0.619 5.280 4.660 0.001 0.000 0.408 91 W C 0.861 177.630 176.519 0.417 0.000 0.966 91 W CA -0.110 57.393 57.345 0.264 0.000 1.579 91 W CB -0.094 29.512 29.460 0.243 0.000 1.662 91 W HN 0.697 nan 8.180 nan 0.000 0.341 92 T N -0.002 114.834 114.554 0.471 0.000 2.923 92 T HA 0.255 4.606 4.350 0.001 0.000 0.311 92 T C 1.195 175.793 174.700 -0.171 0.000 1.183 92 T CA -0.049 62.165 62.100 0.191 0.000 1.020 92 T CB 1.214 70.191 68.868 0.182 0.000 1.165 92 T HN 0.257 nan 8.240 nan 0.000 0.482 93 T N 1.119 115.345 114.554 -0.545 0.000 2.951 93 T HA 0.152 4.503 4.350 0.001 0.000 0.268 93 T C 0.445 174.773 174.700 -0.621 0.000 1.073 93 T CA 0.954 62.643 62.100 -0.685 0.000 1.134 93 T CB -0.312 68.127 68.868 -0.714 0.000 0.884 93 T HN 0.730 nan 8.240 nan 0.000 0.479 94 H N -0.854 118.153 119.070 -0.106 0.000 3.012 94 H HA 0.657 5.213 4.556 0.001 0.000 0.367 94 H C -1.871 173.532 175.328 0.125 0.000 1.211 94 H CA -1.040 55.002 56.048 -0.010 0.000 1.139 94 H CB 1.890 31.623 29.762 -0.048 0.000 1.838 94 H HN 0.205 nan 8.280 nan 0.000 0.550 95 F N 1.802 121.787 119.950 0.058 0.000 2.622 95 F HA 0.482 5.010 4.527 0.001 0.000 0.318 95 F C -1.954 173.846 175.800 -0.000 0.000 1.135 95 F CA -0.598 57.411 58.000 0.015 0.000 1.015 95 F CB 1.145 40.141 39.000 -0.006 0.000 1.275 95 F HN 0.435 nan 8.300 nan 0.000 0.457 96 I N 4.512 124.693 120.570 -0.648 0.000 2.336 96 I HA 0.489 4.659 4.170 0.001 0.000 0.292 96 I C -0.302 175.380 176.117 -0.726 0.000 0.991 96 I CA -0.481 60.526 61.300 -0.488 0.000 1.227 96 I CB 1.664 39.480 38.000 -0.307 0.000 1.366 96 I HN 0.562 nan 8.210 nan 0.000 0.466 97 S N 3.529 119.041 115.700 -0.313 0.000 2.548 97 S HA 0.299 4.769 4.470 0.001 0.000 0.286 97 S C -0.080 174.469 174.600 -0.084 0.000 1.098 97 S CA -0.781 57.327 58.200 -0.154 0.000 0.930 97 S CB 1.425 64.674 63.200 0.081 0.000 1.070 97 S HN 0.717 nan 8.310 nan 0.000 0.480 98 D N 1.588 121.963 120.400 -0.042 0.000 2.336 98 D HA 0.252 4.892 4.640 0.001 0.000 0.228 98 D C 1.240 177.567 176.300 0.044 0.000 1.120 98 D CA 0.585 54.585 54.000 0.000 0.000 0.839 98 D CB -0.265 40.537 40.800 0.003 0.000 0.932 98 D HN 1.061 nan 8.370 nan 0.000 0.509 99 G N 1.094 109.890 108.800 -0.007 0.000 2.213 99 G HA2 -0.399 3.562 3.960 0.001 0.000 0.236 99 G HA3 -0.399 3.562 3.960 0.001 0.000 0.236 99 G C 0.927 175.846 174.900 0.030 0.000 0.991 99 G CA 0.457 45.560 45.100 0.005 0.000 0.629 99 G HN 0.503 nan 8.290 nan 0.000 0.517 100 K N 0.491 120.915 120.400 0.039 0.000 1.986 100 K HA -0.100 4.221 4.320 0.001 0.000 0.230 100 K C 2.017 178.640 176.600 0.039 0.000 1.048 100 K CA 2.408 58.724 56.287 0.050 0.000 1.008 100 K CB -0.828 31.707 32.500 0.058 0.000 0.737 100 K HN 0.692 nan 8.250 nan 0.000 0.447 101 G N 1.090 109.910 108.800 0.033 0.000 3.678 101 G HA2 0.275 4.235 3.960 0.001 0.000 0.287 101 G HA3 0.275 4.235 3.960 0.001 0.000 0.287 101 G C -0.326 174.556 174.900 -0.030 0.000 1.280 101 G CA -0.432 44.670 45.100 0.005 0.000 1.118 101 G HN 0.109 nan 8.290 nan 0.000 0.563 102 L N 0.403 121.597 121.223 -0.050 0.000 2.307 102 L HA 0.530 4.871 4.340 0.001 0.000 0.284 102 L C -0.251 176.638 176.870 0.031 0.000 1.023 102 L CA -0.623 54.141 54.840 -0.126 0.000 0.810 102 L CB 2.194 43.940 42.059 -0.521 0.000 1.231 102 L HN 0.175 nan 8.230 nan 0.000 0.423 103 E N 3.496 123.723 120.200 0.044 0.000 2.199 103 E HA 0.307 4.657 4.350 0.001 0.000 0.265 103 E C -1.088 175.592 176.600 0.133 0.000 0.882 103 E CA -0.799 55.667 56.400 0.110 0.000 0.759 103 E CB 1.659 31.400 29.700 0.069 0.000 1.148 103 E HN 0.436 nan 8.360 nan 0.000 0.412 104 K N 2.847 123.361 120.400 0.190 0.000 2.326 104 K HA 0.153 4.473 4.320 0.001 0.000 0.275 104 K C -0.167 176.475 176.600 0.070 0.000 1.018 104 K CA -0.509 55.867 56.287 0.149 0.000 0.962 104 K CB 0.615 33.192 32.500 0.129 0.000 0.953 104 K HN 0.347 nan 8.250 nan 0.000 0.475 105 L N 2.568 123.800 121.223 0.014 0.000 2.473 105 L HA 0.065 4.405 4.340 0.001 0.000 0.268 105 L C 0.401 177.326 176.870 0.092 0.000 1.215 105 L CA 0.281 55.105 54.840 -0.026 0.000 0.823 105 L CB 0.107 42.021 42.059 -0.242 0.000 1.099 105 L HN 0.475 nan 8.230 nan 0.000 0.483 106 L N 1.624 122.969 121.223 0.203 0.000 2.653 106 L HA -0.055 4.285 4.340 0.001 0.000 0.288 106 L C 0.660 177.659 176.870 0.216 0.000 1.243 106 L CA 0.044 55.018 54.840 0.224 0.000 0.906 106 L CB -0.069 42.160 42.059 0.282 0.000 1.154 106 L HN 0.800 nan 8.230 nan 0.000 0.498 107 T N 0.606 115.236 114.554 0.126 0.000 2.926 107 T HA 0.102 4.452 4.350 0.001 0.000 0.307 107 T C 0.630 175.393 174.700 0.106 0.000 1.059 107 T CA -0.342 61.820 62.100 0.104 0.000 1.122 107 T CB 1.317 70.220 68.868 0.058 0.000 0.972 107 T HN 0.824 nan 8.240 nan 0.000 0.545 108 E N 0.051 120.314 120.200 0.105 0.000 2.957 108 E HA -0.152 4.199 4.350 0.001 0.000 0.287 108 E C -0.611 176.051 176.600 0.103 0.000 0.976 108 E CA 0.041 56.488 56.400 0.079 0.000 0.907 108 E CB -0.899 28.818 29.700 0.028 0.000 1.456 108 E HN 0.813 nan 8.360 nan 0.000 0.421 109 W N 2.185 123.480 121.300 -0.008 0.000 2.397 109 W HA 0.199 4.859 4.660 0.001 0.000 0.327 109 W C -2.365 174.149 176.519 -0.008 0.000 1.421 109 W CA -1.059 56.278 57.345 -0.013 0.000 1.288 109 W CB 0.214 29.669 29.460 -0.009 0.000 1.312 109 W HN 0.011 nan 8.180 nan 0.000 0.559 110 P HA 0.063 nan 4.420 nan 0.000 0.276 110 P C 0.450 177.793 177.300 0.071 0.000 1.230 110 P CA 0.030 63.088 63.100 -0.069 0.000 0.776 110 P CB 0.933 32.525 31.700 -0.181 0.000 0.888 111 D N 2.330 122.803 120.400 0.122 0.000 2.221 111 D HA -0.173 4.468 4.640 0.001 0.000 0.204 111 D C 1.613 177.982 176.300 0.115 0.000 0.982 111 D CA 1.255 55.345 54.000 0.150 0.000 0.857 111 D CB -0.053 40.810 40.800 0.106 0.000 0.934 111 D HN 0.590 nan 8.370 nan 0.000 0.475 112 K N 0.401 120.836 120.400 0.059 0.000 2.280 112 K HA -0.089 4.232 4.320 0.001 0.000 0.202 112 K C 0.652 177.287 176.600 0.058 0.000 1.047 112 K CA 0.599 56.917 56.287 0.051 0.000 0.942 112 K CB -0.046 32.470 32.500 0.028 0.000 0.739 112 K HN 0.136 nan 8.250 nan 0.000 0.457 113 L N 2.882 124.116 121.223 0.018 0.000 2.264 113 L HA 0.350 4.690 4.340 0.001 0.000 0.289 113 L C -2.349 174.640 176.870 0.198 0.000 1.044 113 L CA -2.689 52.142 54.840 -0.014 0.000 0.807 113 L CB 1.187 43.042 42.059 -0.339 0.000 1.192 113 L HN -0.107 nan 8.230 nan 0.000 0.425 114 P HA 0.005 nan 4.420 nan 0.000 0.262 114 P C 0.822 178.171 177.300 0.080 0.000 1.182 114 P CA 0.063 63.188 63.100 0.042 0.000 0.761 114 P CB 0.631 32.280 31.700 -0.086 0.000 0.795 115 L N 2.177 123.382 121.223 -0.030 0.000 2.191 115 L HA -0.202 4.138 4.340 0.001 0.000 0.212 115 L C 2.196 178.860 176.870 -0.343 0.000 1.103 115 L CA 1.783 56.495 54.840 -0.214 0.000 0.769 115 L CB -0.817 41.165 42.059 -0.128 0.000 0.908 115 L HN 0.432 nan 8.230 nan 0.000 0.438 116 S N -0.220 115.075 115.700 -0.676 0.000 2.469 116 S HA -0.131 4.339 4.470 0.001 0.000 0.238 116 S C 1.830 176.281 174.600 -0.249 0.000 0.998 116 S CA 0.736 58.550 58.200 -0.642 0.000 0.957 116 S CB -0.594 61.968 63.200 -1.063 0.000 0.764 116 S HN 0.420 nan 8.310 nan 0.000 0.514 117 L N 0.920 122.073 121.223 -0.117 0.000 2.265 117 L HA -0.036 4.304 4.340 0.001 0.000 0.215 117 L C 2.938 179.893 176.870 0.142 0.000 1.117 117 L CA 0.956 55.800 54.840 0.006 0.000 0.782 117 L CB -0.829 41.219 42.059 -0.018 0.000 0.914 117 L HN 0.478 nan 8.230 nan 0.000 0.441 118 A N -0.078 122.807 122.820 0.109 0.000 2.178 118 A HA -0.072 4.248 4.320 0.001 0.000 0.218 118 A C 2.029 179.633 177.584 0.033 0.000 1.157 118 A CA 1.077 53.138 52.037 0.040 0.000 0.689 118 A CB -0.381 18.462 19.000 -0.262 0.000 0.787 118 A HN 0.456 nan 8.150 nan 0.000 0.465 119 L N -2.134 119.098 121.223 0.015 0.000 2.607 119 L HA 0.287 4.628 4.340 0.001 0.000 0.228 119 L C 1.626 178.534 176.870 0.064 0.000 1.123 119 L CA 0.283 55.148 54.840 0.042 0.000 0.890 119 L CB 0.223 42.296 42.059 0.024 0.000 1.103 119 L HN 0.437 nan 8.230 nan 0.000 0.468 120 G N -1.286 107.549 108.800 0.057 0.000 3.088 120 G HA2 0.052 4.012 3.960 0.001 0.000 0.197 120 G HA3 0.052 4.012 3.960 0.001 0.000 0.197 120 G C 0.801 175.746 174.900 0.076 0.000 1.611 120 G CA 0.568 45.708 45.100 0.066 0.000 0.771 120 G HN -0.127 nan 8.290 nan 0.000 0.789 121 T N 1.375 115.967 114.554 0.063 0.000 2.685 121 T HA -0.098 4.252 4.350 0.001 0.000 0.268 121 T C 1.458 176.193 174.700 0.058 0.000 1.034 121 T CA 1.230 63.372 62.100 0.070 0.000 1.149 121 T CB -0.278 68.629 68.868 0.066 0.000 0.860 121 T HN 0.194 nan 8.240 nan 0.000 0.449 122 I N 1.356 121.959 120.570 0.055 0.000 3.261 122 I HA 0.471 4.641 4.170 0.001 0.000 0.341 122 I C 0.869 177.067 176.117 0.134 0.000 1.355 122 I CA -0.564 60.779 61.300 0.072 0.000 1.070 122 I CB 0.108 38.132 38.000 0.040 0.000 1.742 122 I HN 0.223 nan 8.210 nan 0.000 0.498 123 G N 0.701 109.562 108.800 0.101 0.000 2.578 123 G HA2 0.152 4.112 3.960 0.001 0.000 0.302 123 G HA3 0.152 4.112 3.960 0.001 0.000 0.302 123 G C 0.227 175.197 174.900 0.116 0.000 1.243 123 G CA -0.426 44.742 45.100 0.112 0.000 0.843 123 G HN -0.065 nan 8.290 nan 0.000 0.486 124 M N 0.566 120.246 119.600 0.135 0.000 2.065 124 M HA -0.017 4.464 4.480 0.001 0.000 0.259 124 M C -0.571 175.807 176.300 0.131 0.000 1.069 124 M CA 2.242 57.627 55.300 0.142 0.000 1.110 124 M CB -1.541 31.160 32.600 0.168 0.000 1.328 124 M HN 0.231 nan 8.290 nan 0.000 0.405 125 P HA -0.052 nan 4.420 nan 0.000 0.216 125 P C 1.493 178.871 177.300 0.131 0.000 1.153 125 P CA 2.030 65.212 63.100 0.138 0.000 0.848 125 P CB -0.640 31.136 31.700 0.127 0.000 0.787 126 G N -0.074 108.793 108.800 0.111 0.000 2.440 126 G HA2 -0.231 3.729 3.960 0.001 0.000 0.218 126 G HA3 -0.231 3.729 3.960 0.001 0.000 0.218 126 G C 1.504 176.465 174.900 0.101 0.000 1.154 126 G CA 0.587 45.746 45.100 0.100 0.000 0.767 126 G HN 0.226 nan 8.290 nan 0.000 0.552 127 L N 0.441 121.724 121.223 0.099 0.000 2.093 127 L HA -0.064 4.276 4.340 0.001 0.000 0.208 127 L C 3.191 180.212 176.870 0.252 0.000 1.085 127 L CA 1.410 56.316 54.840 0.110 0.000 0.755 127 L CB -0.686 41.490 42.059 0.195 0.000 0.904 127 L HN 0.174 nan 8.230 nan 0.000 0.435 128 T N -0.006 114.714 114.554 0.277 0.000 2.684 128 T HA -0.207 4.144 4.350 0.001 0.000 0.267 128 T C 2.038 177.026 174.700 0.479 0.000 1.036 128 T CA 1.411 63.766 62.100 0.424 0.000 1.148 128 T CB -0.282 68.793 68.868 0.345 0.000 0.863 128 T HN 0.452 nan 8.240 nan 0.000 0.436 129 A N 0.552 123.539 122.820 0.279 0.000 1.858 129 A HA -0.113 4.207 4.320 0.001 0.000 0.216 129 A C 2.080 179.706 177.584 0.069 0.000 1.190 129 A CA 1.722 53.811 52.037 0.087 0.000 0.617 129 A CB -1.207 17.760 19.000 -0.055 0.000 0.827 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 Y N -0.672 119.556 120.300 -0.119 0.000 2.053 130 Y HA -0.295 4.256 4.550 0.001 0.000 0.277 130 Y C 2.081 177.725 175.900 -0.427 0.000 1.159 130 Y CA 2.553 60.475 58.100 -0.296 0.000 1.125 130 Y CB -0.424 37.737 38.460 -0.498 0.000 0.969 130 Y HN 0.289 nan 8.280 nan 0.000 0.492 131 F N -0.286 119.614 119.950 -0.083 0.000 2.163 131 F HA 0.020 4.548 4.527 0.001 0.000 0.297 131 F C 2.631 178.040 175.800 -0.651 0.000 1.094 131 F CA 1.264 58.884 58.000 -0.634 0.000 1.290 131 F CB -1.300 36.814 39.000 -1.478 0.000 1.017 131 F HN 0.112 nan 8.300 nan 0.000 0.483 132 G N 0.056 108.646 108.800 -0.351 0.000 2.469 132 G HA2 -0.263 3.697 3.960 0.001 0.000 0.219 132 G HA3 -0.263 3.697 3.960 0.001 0.000 0.219 132 G C 1.669 176.498 174.900 -0.119 0.000 1.150 132 G CA 1.198 45.919 45.100 -0.632 0.000 0.763 132 G HN 0.327 nan 8.290 nan 0.000 0.561 133 L N -0.132 121.156 121.223 0.108 0.000 2.102 133 L HA 0.302 4.642 4.340 0.001 0.000 0.202 133 L C 2.571 179.382 176.870 -0.098 0.000 1.076 133 L CA 1.223 56.091 54.840 0.046 0.000 0.761 133 L CB -0.232 41.806 42.059 -0.035 0.000 0.921 133 L HN 0.176 nan 8.230 nan 0.000 0.444 134 L N -1.149 119.945 121.223 -0.215 0.000 2.270 134 L HA 0.050 4.390 4.340 0.001 0.000 0.210 134 L C 2.243 179.037 176.870 -0.127 0.000 1.104 134 L CA 0.388 55.087 54.840 -0.235 0.000 0.804 134 L CB -0.302 41.485 42.059 -0.454 0.000 0.937 134 L HN 0.291 nan 8.230 nan 0.000 0.450 135 E N -0.499 119.636 120.200 -0.108 0.000 2.207 135 E HA 0.006 4.356 4.350 0.001 0.000 0.197 135 E C 2.275 178.894 176.600 0.030 0.000 0.914 135 E CA 0.676 57.092 56.400 0.026 0.000 0.914 135 E CB 0.095 29.880 29.700 0.143 0.000 0.893 135 E HN 0.150 nan 8.360 nan 0.000 0.479 136 V N 1.190 121.060 119.914 -0.073 0.000 2.255 136 V HA -0.220 3.900 4.120 0.001 0.000 0.243 136 V C 2.565 178.635 176.094 -0.039 0.000 1.038 136 V CA 1.482 63.736 62.300 -0.077 0.000 1.008 136 V CB -0.533 31.112 31.823 -0.298 0.000 0.645 136 V HN 0.293 nan 8.190 nan 0.000 0.449 137 c N 0.209 118.777 118.600 -0.053 0.000 2.440 137 c HA 0.224 4.794 4.570 0.001 0.000 0.278 137 c C 2.015 176.114 174.090 0.015 0.000 1.295 137 c CA 0.842 57.175 56.329 0.008 0.000 1.738 137 c CB -1.251 41.285 42.510 0.043 0.000 1.987 137 c HN 0.962 nan 8.230 nan 0.000 0.492 138 G N 0.595 109.390 108.800 -0.008 0.000 2.225 138 G HA2 -0.175 3.785 3.960 0.001 0.000 0.264 138 G HA3 -0.175 3.785 3.960 0.001 0.000 0.264 138 G C 0.084 174.978 174.900 -0.010 0.000 1.060 138 G CA 0.397 45.493 45.100 -0.005 0.000 0.833 138 G HN 1.208 nan 8.290 nan 0.000 0.498 139 V N -2.921 116.978 119.914 -0.025 0.000 2.763 139 V HA 0.636 4.757 4.120 0.001 0.000 0.306 139 V C 0.941 177.008 176.094 -0.045 0.000 1.059 139 V CA 0.932 63.214 62.300 -0.029 0.000 1.138 139 V CB 1.359 33.156 31.823 -0.043 0.000 0.940 139 V HN 0.350 nan 8.190 nan 0.000 0.489 140 K N 2.526 122.905 120.400 -0.035 0.000 2.554 140 K HA 0.515 4.835 4.320 0.001 0.000 0.211 140 K C 0.342 176.919 176.600 -0.039 0.000 1.226 140 K CA 0.359 56.625 56.287 -0.035 0.000 1.025 140 K CB 1.214 33.702 32.500 -0.019 0.000 1.021 140 K HN 1.473 nan 8.250 nan 0.000 0.600 141 G N -0.674 108.102 108.800 -0.041 0.000 2.535 141 G HA2 0.298 4.258 3.960 0.001 0.000 0.662 141 G HA3 0.298 4.258 3.960 0.001 0.000 0.662 141 G C 0.353 175.235 174.900 -0.031 0.000 1.417 141 G CA -0.345 44.729 45.100 -0.044 0.000 0.866 141 G HN 0.293 nan 8.290 nan 0.000 0.647 142 G N 0.214 108.993 108.800 -0.034 0.000 2.253 142 G HA2 -0.152 3.809 3.960 0.001 0.000 0.251 142 G HA3 -0.152 3.809 3.960 0.001 0.000 0.251 142 G C 0.385 175.275 174.900 -0.016 0.000 0.998 142 G CA 1.285 46.370 45.100 -0.025 0.000 0.621 142 G HN 1.358 nan 8.290 nan 0.000 0.524 143 E N 0.888 121.083 120.200 -0.009 0.000 2.392 143 E HA 0.543 4.894 4.350 0.001 0.000 0.259 143 E C 0.165 176.775 176.600 0.017 0.000 1.108 143 E CA 0.454 56.861 56.400 0.012 0.000 0.916 143 E CB 0.575 30.291 29.700 0.027 0.000 0.989 143 E HN 0.126 nan 8.360 nan 0.000 0.432 144 T N 1.333 115.913 114.554 0.044 0.000 2.743 144 T HA 0.393 4.744 4.350 0.001 0.000 0.292 144 T C -0.673 174.137 174.700 0.184 0.000 0.972 144 T CA -0.661 61.485 62.100 0.076 0.000 0.967 144 T CB 0.528 69.403 68.868 0.013 0.000 0.926 144 T HN 0.104 nan 8.240 nan 0.000 0.459 145 V N 4.913 124.932 119.914 0.175 0.000 2.459 145 V HA 0.507 4.627 4.120 0.001 0.000 0.295 145 V C -0.276 175.980 176.094 0.269 0.000 1.029 145 V CA -0.945 61.476 62.300 0.202 0.000 0.874 145 V CB 1.568 33.441 31.823 0.084 0.000 0.985 145 V HN 0.669 nan 8.190 nan 0.000 0.438 146 L N 5.923 127.324 121.223 0.298 0.000 2.317 146 L HA 0.823 5.163 4.340 0.001 0.000 0.281 146 L C -0.591 176.502 176.870 0.372 0.000 1.024 146 L CA -0.058 54.924 54.840 0.237 0.000 0.810 146 L CB 1.764 43.722 42.059 -0.168 0.000 1.240 146 L HN 0.498 nan 8.230 nan 0.000 0.427 147 V N 4.932 125.040 119.914 0.322 0.000 2.577 147 V HA 0.724 4.845 4.120 0.001 0.000 0.303 147 V C -0.266 175.956 176.094 0.213 0.000 1.042 147 V CA 0.103 62.578 62.300 0.293 0.000 0.872 147 V CB 2.267 34.184 31.823 0.155 0.000 0.998 147 V HN 1.068 nan 8.190 nan 0.000 0.423 148 S N 5.205 121.011 115.700 0.177 0.000 2.693 148 S HA 0.766 5.236 4.470 0.001 0.000 0.276 148 S C 0.802 175.325 174.600 -0.129 0.000 1.192 148 S CA -0.098 58.024 58.200 -0.130 0.000 0.994 148 S CB 1.483 64.475 63.200 -0.346 0.000 1.012 148 S HN 2.553 nan 8.310 nan 0.000 0.550 149 A N -0.591 122.088 122.820 -0.235 0.000 2.596 149 A HA -0.104 4.217 4.320 0.001 0.000 0.300 149 A C 1.478 179.015 177.584 -0.079 0.000 1.495 149 A CA 0.852 52.806 52.037 -0.138 0.000 0.769 149 A CB -2.121 16.816 19.000 -0.104 0.000 1.047 149 A HN 1.863 nan 8.150 nan 0.000 0.436 150 A N -0.696 122.063 122.820 -0.102 0.000 2.067 150 A HA 0.307 4.628 4.320 0.001 0.000 0.219 150 A C 2.073 179.590 177.584 -0.112 0.000 1.158 150 A CA 1.864 53.852 52.037 -0.082 0.000 0.661 150 A CB -0.344 18.554 19.000 -0.171 0.000 0.801 150 A HN 2.175 nan 8.150 nan 0.000 0.452 151 A N -0.647 122.106 122.820 -0.111 0.000 2.423 151 A HA 0.532 4.852 4.320 0.001 0.000 0.246 151 A C 1.216 178.784 177.584 -0.026 0.000 1.278 151 A CA 0.529 52.532 52.037 -0.056 0.000 0.903 151 A CB -0.618 18.334 19.000 -0.080 0.000 0.997 151 A HN 0.601 nan 8.150 nan 0.000 0.510 152 G N -2.057 106.733 108.800 -0.017 0.000 2.525 152 G HA2 0.442 4.402 3.960 0.001 0.000 0.287 152 G HA3 0.442 4.402 3.960 0.001 0.000 0.287 152 G C 1.179 176.104 174.900 0.042 0.000 1.350 152 G CA 0.126 45.226 45.100 0.000 0.000 1.039 152 G HN 0.462 nan 8.290 nan 0.000 0.513 153 A N -1.255 121.598 122.820 0.055 0.000 1.858 153 A HA -0.011 4.309 4.320 0.001 0.000 0.216 153 A C 2.524 180.153 177.584 0.076 0.000 1.190 153 A CA 2.213 54.297 52.037 0.078 0.000 0.617 153 A CB -0.810 18.242 19.000 0.086 0.000 0.827 153 A HN 0.503 nan 8.150 nan 0.000 0.443 154 V N -0.155 119.800 119.914 0.070 0.000 2.283 154 V HA -0.118 4.003 4.120 0.001 0.000 0.243 154 V C 2.877 178.937 176.094 -0.057 0.000 1.039 154 V CA 1.885 64.210 62.300 0.041 0.000 1.016 154 V CB -1.613 30.278 31.823 0.114 0.000 0.650 154 V HN 0.605 nan 8.190 nan 0.000 0.449 155 G N -0.302 108.478 108.800 -0.034 0.000 2.469 155 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 155 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 155 G C 1.838 176.781 174.900 0.072 0.000 1.150 155 G CA 1.367 46.444 45.100 -0.037 0.000 0.763 155 G HN 0.508 nan 8.290 nan 0.000 0.561 156 S N -0.193 115.573 115.700 0.109 0.000 2.382 156 S HA -0.100 4.370 4.470 0.001 0.000 0.228 156 S C 2.488 177.179 174.600 0.152 0.000 1.027 156 S CA 1.212 59.534 58.200 0.203 0.000 0.991 156 S CB -0.166 63.159 63.200 0.209 0.000 0.823 156 S HN 0.217 nan 8.310 nan 0.000 0.469 157 V N 1.227 121.181 119.914 0.066 0.000 2.379 157 V HA -0.085 4.035 4.120 0.001 0.000 0.245 157 V C 2.300 178.346 176.094 -0.079 0.000 1.044 157 V CA 1.080 63.395 62.300 0.025 0.000 1.036 157 V CB -0.760 31.093 31.823 0.049 0.000 0.664 157 V HN 0.314 nan 8.190 nan 0.000 0.453 158 V N 1.334 121.140 119.914 -0.179 0.000 2.252 158 V HA -0.263 3.858 4.120 0.001 0.000 0.249 158 V C 2.698 178.635 176.094 -0.262 0.000 1.056 158 V CA 2.498 64.609 62.300 -0.316 0.000 1.022 158 V CB -1.586 29.865 31.823 -0.619 0.000 0.641 158 V HN 0.601 nan 8.190 nan 0.000 0.445 159 G N -1.160 107.509 108.800 -0.219 0.000 2.446 159 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 159 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 159 G C 1.497 176.090 174.900 -0.512 0.000 1.168 159 G CA 0.992 45.742 45.100 -0.585 0.000 0.771 159 G HN 0.587 nan 8.290 nan 0.000 0.551 160 Q N -0.304 119.334 119.800 -0.271 0.000 2.123 160 Q HA 0.086 4.426 4.340 0.001 0.000 0.199 160 Q C 2.642 178.459 176.000 -0.305 0.000 0.966 160 Q CA 0.698 56.363 55.803 -0.231 0.000 0.845 160 Q CB -0.112 28.570 28.738 -0.094 0.000 0.907 160 Q HN 0.535 nan 8.270 nan 0.000 0.439 161 I N 0.719 121.102 120.570 -0.310 0.000 2.202 161 I HA -0.235 3.935 4.170 0.001 0.000 0.242 161 I C 2.458 178.337 176.117 -0.396 0.000 1.091 161 I CA 0.864 61.899 61.300 -0.442 0.000 1.368 161 I CB -0.468 37.317 38.000 -0.358 0.000 1.058 161 I HN 0.137 nan 8.210 nan 0.000 0.410 162 A N 0.694 123.326 122.820 -0.315 0.000 1.940 162 A HA -0.223 4.098 4.320 0.001 0.000 0.219 162 A C 2.356 179.782 177.584 -0.262 0.000 1.176 162 A CA 1.553 53.434 52.037 -0.260 0.000 0.631 162 A CB -0.404 18.459 19.000 -0.227 0.000 0.814 162 A HN 0.205 nan 8.150 nan 0.000 0.446 163 K N -0.256 119.963 120.400 -0.303 0.000 2.032 163 K HA -0.161 4.160 4.320 0.001 0.000 0.209 163 K C 1.919 178.373 176.600 -0.244 0.000 1.048 163 K CA 1.821 57.950 56.287 -0.263 0.000 0.927 163 K CB -0.703 31.634 32.500 -0.272 0.000 0.712 163 K HN 0.645 nan 8.250 nan 0.000 0.441 164 L N -0.505 120.529 121.223 -0.315 0.000 2.362 164 L HA 0.026 4.367 4.340 0.001 0.000 0.219 164 L C 1.478 178.178 176.870 -0.283 0.000 1.134 164 L CA 1.456 56.098 54.840 -0.330 0.000 0.807 164 L CB -0.337 41.417 42.059 -0.508 0.000 0.927 164 L HN -0.195 nan 8.230 nan 0.000 0.447 165 K N 1.047 121.283 120.400 -0.273 0.000 2.444 165 K HA 0.295 4.616 4.320 0.001 0.000 0.193 165 K C 1.318 177.836 176.600 -0.137 0.000 1.024 165 K CA 0.679 56.848 56.287 -0.196 0.000 1.077 165 K CB -0.060 32.321 32.500 -0.198 0.000 0.833 165 K HN 0.573 nan 8.250 nan 0.000 0.517 166 G N 1.242 109.959 108.800 -0.138 0.000 2.132 166 G HA2 -0.246 3.714 3.960 0.001 0.000 0.228 166 G HA3 -0.246 3.714 3.960 0.001 0.000 0.228 166 G C 0.262 175.109 174.900 -0.090 0.000 1.000 166 G CA -0.002 45.037 45.100 -0.102 0.000 0.693 166 G HN 0.271 nan 8.290 nan 0.000 0.515 167 C N 0.226 119.462 119.300 -0.107 0.000 2.382 167 C HA 0.664 5.125 4.460 0.001 0.000 0.363 167 C C 0.996 175.935 174.990 -0.085 0.000 1.213 167 C CA -0.690 58.278 59.018 -0.084 0.000 2.363 167 C CB 1.396 29.083 27.740 -0.089 0.000 2.397 167 C HN 0.589 nan 8.230 nan 0.000 0.573 168 K N 1.318 121.688 120.400 -0.051 0.000 2.276 168 K HA 0.534 4.854 4.320 0.001 0.000 0.283 168 K C -1.283 175.302 176.600 -0.027 0.000 1.044 168 K CA -0.138 56.126 56.287 -0.038 0.000 0.944 168 K CB 0.517 33.007 32.500 -0.016 0.000 1.012 168 K HN 0.562 nan 8.250 nan 0.000 0.472 169 V N 4.855 124.734 119.914 -0.057 0.000 2.487 169 V HA 0.339 4.460 4.120 0.001 0.000 0.298 169 V C -0.666 175.467 176.094 0.064 0.000 1.028 169 V CA -0.976 61.266 62.300 -0.097 0.000 0.860 169 V CB 1.689 33.259 31.823 -0.421 0.000 0.991 169 V HN 0.527 nan 8.190 nan 0.000 0.427 170 V N 3.334 123.377 119.914 0.215 0.000 2.555 170 V HA 0.886 5.006 4.120 0.001 0.000 0.302 170 V C 0.566 176.903 176.094 0.406 0.000 1.038 170 V CA -0.252 62.264 62.300 0.360 0.000 0.887 170 V CB 1.962 34.068 31.823 0.472 0.000 0.991 170 V HN 0.982 nan 8.190 nan 0.000 0.434 171 G N 2.374 111.411 108.800 0.396 0.000 2.482 171 G HA2 0.752 4.712 3.960 0.001 0.000 0.317 171 G HA3 0.752 4.712 3.960 0.001 0.000 0.317 171 G C -0.949 173.832 174.900 -0.198 0.000 1.241 171 G CA -0.473 44.728 45.100 0.168 0.000 0.967 171 G HN 1.085 nan 8.290 nan 0.000 0.482 172 A N 0.252 122.893 122.820 -0.299 0.000 2.318 172 A HA 0.963 5.283 4.320 0.001 0.000 0.317 172 A C 0.100 177.522 177.584 -0.269 0.000 1.159 172 A CA 0.056 51.758 52.037 -0.558 0.000 0.799 172 A CB 1.349 20.008 19.000 -0.569 0.000 1.194 172 A HN 1.986 nan 8.150 nan 0.000 0.479 173 A N 1.014 123.752 122.820 -0.137 0.000 2.552 173 A HA 0.791 5.111 4.320 0.001 0.000 0.288 173 A C 0.551 178.169 177.584 0.056 0.000 1.193 173 A CA -0.085 51.950 52.037 -0.004 0.000 0.713 173 A CB 0.694 19.625 19.000 -0.114 0.000 1.305 173 A HN 1.673 nan 8.150 nan 0.000 0.424 174 G N -0.305 108.488 108.800 -0.012 0.000 3.434 174 G HA2 0.462 4.423 3.960 0.001 0.000 0.258 174 G HA3 0.462 4.423 3.960 0.001 0.000 0.258 174 G C 0.260 175.018 174.900 -0.237 0.000 1.128 174 G CA 0.934 45.873 45.100 -0.268 0.000 0.792 174 G HN 1.679 nan 8.290 nan 0.000 0.539 175 S N -1.596 114.008 115.700 -0.160 0.000 2.565 175 S HA 0.341 4.811 4.470 0.001 0.000 0.269 175 S C -0.258 174.287 174.600 -0.091 0.000 1.153 175 S CA -0.574 57.550 58.200 -0.126 0.000 0.835 175 S CB 1.675 64.808 63.200 -0.111 0.000 1.122 175 S HN -0.147 nan 8.310 nan 0.000 0.462 176 D N 1.162 121.520 120.400 -0.070 0.000 2.144 176 D HA -0.064 4.576 4.640 0.001 0.000 0.200 176 D C 1.593 177.868 176.300 -0.042 0.000 0.978 176 D CA 1.569 55.542 54.000 -0.045 0.000 0.833 176 D CB -0.164 40.616 40.800 -0.034 0.000 0.961 176 D HN 0.810 nan 8.370 nan 0.000 0.470 177 E N 0.927 121.097 120.200 -0.051 0.000 2.051 177 E HA -0.198 4.152 4.350 0.001 0.000 0.192 177 E C 1.789 178.364 176.600 -0.042 0.000 0.991 177 E CA 1.006 57.378 56.400 -0.047 0.000 0.799 177 E CB 0.165 29.826 29.700 -0.064 0.000 0.748 177 E HN 0.143 nan 8.360 nan 0.000 0.449 178 K N -0.027 120.332 120.400 -0.068 0.000 2.063 178 K HA -0.180 4.140 4.320 0.001 0.000 0.208 178 K C 2.127 178.699 176.600 -0.047 0.000 1.048 178 K CA 1.314 57.563 56.287 -0.063 0.000 0.928 178 K CB -0.152 32.287 32.500 -0.101 0.000 0.713 178 K HN 0.130 nan 8.250 nan 0.000 0.442 179 I N 1.198 121.728 120.570 -0.067 0.000 2.226 179 I HA -0.259 3.911 4.170 0.001 0.000 0.245 179 I C 2.318 178.406 176.117 -0.048 0.000 1.100 179 I CA 1.298 62.555 61.300 -0.072 0.000 1.374 179 I CB -0.671 37.307 38.000 -0.037 0.000 1.057 179 I HN 0.125 nan 8.210 nan 0.000 0.413 180 A N -0.621 122.188 122.820 -0.019 0.000 1.908 180 A HA -0.305 4.016 4.320 0.001 0.000 0.218 180 A C 2.422 180.005 177.584 -0.001 0.000 1.181 180 A CA 1.955 53.987 52.037 -0.007 0.000 0.627 180 A CB -1.255 17.745 19.000 0.000 0.000 0.818 180 A HN 0.516 nan 8.150 nan 0.000 0.445 181 Y N 0.603 120.836 120.300 -0.112 0.000 2.145 181 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 181 Y C 1.989 177.816 175.900 -0.122 0.000 1.145 181 Y CA 1.902 59.929 58.100 -0.122 0.000 1.148 181 Y CB -0.434 37.932 38.460 -0.157 0.000 0.981 181 Y HN 0.219 nan 8.280 nan 0.000 0.507 182 L N 0.155 121.231 121.223 -0.245 0.000 2.043 182 L HA -0.297 4.044 4.340 0.001 0.000 0.212 182 L C 2.438 179.194 176.870 -0.189 0.000 1.075 182 L CA 2.021 56.586 54.840 -0.459 0.000 0.752 182 L CB -0.605 41.017 42.059 -0.729 0.000 0.891 182 L HN 0.179 nan 8.230 nan 0.000 0.432 183 K N -0.310 120.028 120.400 -0.103 0.000 2.097 183 K HA -0.195 4.125 4.320 0.001 0.000 0.206 183 K C 2.034 178.606 176.600 -0.047 0.000 1.049 183 K CA 1.239 57.520 56.287 -0.011 0.000 0.933 183 K CB -0.097 32.399 32.500 -0.006 0.000 0.717 183 K HN 0.412 nan 8.250 nan 0.000 0.442 184 Q N 0.333 120.057 119.800 -0.127 0.000 2.451 184 Q HA 0.014 4.354 4.340 0.001 0.000 0.206 184 Q C 1.588 177.473 176.000 -0.192 0.000 0.947 184 Q CA 0.558 56.277 55.803 -0.139 0.000 0.937 184 Q CB 0.182 28.845 28.738 -0.126 0.000 1.025 184 Q HN 0.503 nan 8.270 nan 0.000 0.511 185 I N -5.537 114.883 120.570 -0.250 0.000 3.976 185 I HA 0.468 4.639 4.170 0.001 0.000 0.337 185 I C 0.947 177.037 176.117 -0.046 0.000 1.359 185 I CA 0.345 61.530 61.300 -0.191 0.000 1.098 185 I CB 0.707 38.511 38.000 -0.327 0.000 1.027 185 I HN 0.064 nan 8.210 nan 0.000 0.394 186 G N 1.001 109.802 108.800 0.003 0.000 2.205 186 G HA2 -0.192 3.769 3.960 0.001 0.000 0.180 186 G HA3 -0.192 3.769 3.960 0.001 0.000 0.180 186 G C -0.016 174.885 174.900 0.002 0.000 1.004 186 G CA -0.625 44.463 45.100 -0.019 0.000 0.670 186 G HN 0.294 nan 8.290 nan 0.000 0.496 187 F N 2.340 122.235 119.950 -0.092 0.000 2.578 187 F HA 0.208 4.736 4.527 0.001 0.000 0.381 187 F C 1.580 177.365 175.800 -0.025 0.000 1.069 187 F CA 0.332 58.302 58.000 -0.050 0.000 1.231 187 F CB 0.660 39.634 39.000 -0.043 0.000 1.086 187 F HN 0.024 nan 8.300 nan 0.000 0.564 188 D N 2.426 122.892 120.400 0.110 0.000 2.224 188 D HA 0.044 4.684 4.640 0.001 0.000 0.205 188 D C 0.543 176.914 176.300 0.118 0.000 0.965 188 D CA 0.866 54.913 54.000 0.077 0.000 0.852 188 D CB 0.278 41.098 40.800 0.035 0.000 0.947 188 D HN 0.443 nan 8.370 nan 0.000 0.494 189 A N -0.121 122.811 122.820 0.187 0.000 2.549 189 A HA 0.715 5.035 4.320 0.001 0.000 0.297 189 A C -1.518 176.217 177.584 0.251 0.000 1.061 189 A CA -0.313 51.846 52.037 0.203 0.000 0.690 189 A CB 2.242 21.372 19.000 0.217 0.000 1.287 189 A HN 0.064 nan 8.150 nan 0.000 0.402 190 A N 0.796 123.737 122.820 0.202 0.000 2.517 190 A HA 0.820 5.141 4.320 0.001 0.000 0.297 190 A C -1.023 176.673 177.584 0.188 0.000 1.050 190 A CA -0.433 51.673 52.037 0.115 0.000 0.694 190 A CB 0.692 19.668 19.000 -0.039 0.000 1.277 190 A HN 2.017 nan 8.150 nan 0.000 0.400 191 F N 0.757 120.759 119.950 0.086 0.000 2.588 191 F HA 0.742 5.269 4.527 0.001 0.000 0.314 191 F C -0.423 175.428 175.800 0.085 0.000 1.069 191 F CA -1.280 56.768 58.000 0.079 0.000 0.931 191 F CB 1.523 40.583 39.000 0.099 0.000 1.260 191 F HN 0.424 nan 8.300 nan 0.000 0.465 192 N N 2.275 121.093 118.700 0.196 0.000 2.411 192 N HA 0.039 4.780 4.740 0.001 0.000 0.259 192 N C 0.344 175.969 175.510 0.191 0.000 1.103 192 N CA -0.437 52.646 53.050 0.054 0.000 0.954 192 N CB 0.456 38.935 38.487 -0.013 0.000 1.085 192 N HN 0.852 nan 8.380 nan 0.000 0.485 193 Y N 3.244 123.627 120.300 0.137 0.000 2.457 193 Y HA 0.196 4.746 4.550 0.001 0.000 0.292 193 Y C 1.328 177.342 175.900 0.190 0.000 1.125 193 Y CA 0.821 59.095 58.100 0.290 0.000 1.254 193 Y CB -0.013 38.590 38.460 0.239 0.000 1.012 193 Y HN 0.376 nan 8.280 nan 0.000 0.555 194 K N 0.405 120.536 120.400 -0.447 0.000 2.228 194 K HA -0.014 4.306 4.320 0.001 0.000 0.202 194 K C 1.372 177.930 176.600 -0.070 0.000 1.051 194 K CA 1.525 57.645 56.287 -0.277 0.000 0.960 194 K CB -0.115 32.139 32.500 -0.411 0.000 0.743 194 K HN 0.542 nan 8.250 nan 0.000 0.458 195 T N -1.437 113.097 114.554 -0.033 0.000 3.134 195 T HA 0.148 4.499 4.350 0.001 0.000 0.260 195 T C 0.601 175.325 174.700 0.041 0.000 1.027 195 T CA -0.600 61.501 62.100 0.001 0.000 0.913 195 T CB -0.526 68.334 68.868 -0.012 0.000 1.046 195 T HN -0.034 nan 8.240 nan 0.000 0.553 196 V N 0.695 120.659 119.914 0.084 0.000 2.872 196 V HA 0.345 4.465 4.120 0.001 0.000 0.307 196 V C 1.525 177.632 176.094 0.021 0.000 1.072 196 V CA -0.228 62.107 62.300 0.059 0.000 1.148 196 V CB 0.340 32.208 31.823 0.075 0.000 0.954 196 V HN 0.263 nan 8.190 nan 0.000 0.490 197 N N 2.143 120.838 118.700 -0.008 0.000 2.171 197 N HA -0.052 4.688 4.740 0.001 0.000 0.184 197 N C 0.702 176.202 175.510 -0.017 0.000 1.021 197 N CA 1.448 54.490 53.050 -0.013 0.000 0.854 197 N CB 0.164 38.638 38.487 -0.023 0.000 0.994 197 N HN 0.997 nan 8.380 nan 0.000 0.426 198 S N -0.802 114.874 115.700 -0.039 0.000 2.614 198 S HA 0.289 4.759 4.470 0.001 0.000 0.275 198 S C 0.366 174.914 174.600 -0.086 0.000 1.161 198 S CA -0.746 57.425 58.200 -0.049 0.000 0.969 198 S CB 0.625 63.792 63.200 -0.055 0.000 1.059 198 S HN 0.155 nan 8.310 nan 0.000 0.482 199 L N 5.090 126.272 121.223 -0.067 0.000 2.079 199 L HA 0.043 4.384 4.340 0.001 0.000 0.210 199 L C 2.225 178.973 176.870 -0.202 0.000 1.081 199 L CA 2.699 57.467 54.840 -0.119 0.000 0.752 199 L CB -0.866 41.146 42.059 -0.078 0.000 0.896 199 L HN 0.983 nan 8.230 nan 0.000 0.433 200 E N -0.191 119.921 120.200 -0.146 0.000 2.038 200 E HA -0.316 4.035 4.350 0.001 0.000 0.195 200 E C 2.024 178.542 176.600 -0.136 0.000 1.000 200 E CA 1.819 58.140 56.400 -0.132 0.000 0.803 200 E CB -0.290 29.355 29.700 -0.091 0.000 0.750 200 E HN 0.790 nan 8.360 nan 0.000 0.448 201 E N 0.112 120.235 120.200 -0.129 0.000 2.150 201 E HA -0.150 4.201 4.350 0.001 0.000 0.193 201 E C 2.028 178.518 176.600 -0.183 0.000 0.985 201 E CA 0.931 57.256 56.400 -0.124 0.000 0.814 201 E CB -0.237 29.408 29.700 -0.092 0.000 0.752 201 E HN 0.300 nan 8.360 nan 0.000 0.466 202 A N 1.881 124.527 122.820 -0.291 0.000 1.877 202 A HA -0.113 4.207 4.320 0.001 0.000 0.216 202 A C 2.299 179.537 177.584 -0.576 0.000 1.186 202 A CA 1.390 53.104 52.037 -0.538 0.000 0.620 202 A CB -0.743 17.732 19.000 -0.876 0.000 0.822 202 A HN 0.291 nan 8.150 nan 0.000 0.443 203 L N -1.292 119.671 121.223 -0.434 0.000 2.201 203 L HA -0.122 4.218 4.340 0.001 0.000 0.212 203 L C 2.514 179.412 176.870 0.046 0.000 1.105 203 L CA 1.463 56.249 54.840 -0.090 0.000 0.775 203 L CB -0.271 41.757 42.059 -0.052 0.000 0.913 203 L HN 0.254 nan 8.230 nan 0.000 0.440 204 K N 0.655 121.020 120.400 -0.058 0.000 2.031 204 K HA -0.163 4.157 4.320 0.001 0.000 0.205 204 K C 2.117 178.681 176.600 -0.059 0.000 1.049 204 K CA 1.325 57.579 56.287 -0.054 0.000 0.939 204 K CB -0.061 32.399 32.500 -0.067 0.000 0.717 204 K HN 0.023 nan 8.250 nan 0.000 0.438 205 K N -0.228 120.127 120.400 -0.074 0.000 2.026 205 K HA -0.129 4.191 4.320 0.001 0.000 0.208 205 K C 1.945 178.538 176.600 -0.012 0.000 1.048 205 K CA 1.467 57.723 56.287 -0.051 0.000 0.929 205 K CB -0.282 32.179 32.500 -0.066 0.000 0.713 205 K HN 0.165 nan 8.250 nan 0.000 0.439 206 A N 0.041 122.875 122.820 0.024 0.000 1.908 206 A HA -0.097 4.224 4.320 0.001 0.000 0.218 206 A C 1.306 178.934 177.584 0.073 0.000 1.181 206 A CA 1.831 53.947 52.037 0.132 0.000 0.627 206 A CB -0.184 19.007 19.000 0.318 0.000 0.818 206 A HN 0.297 nan 8.150 nan 0.000 0.445 207 S N -1.348 114.337 115.700 -0.025 0.000 2.385 207 S HA 0.417 4.887 4.470 0.001 0.000 0.191 207 S C -2.331 172.125 174.600 -0.239 0.000 1.196 207 S CA -0.803 57.263 58.200 -0.224 0.000 1.178 207 S CB 1.134 63.958 63.200 -0.627 0.000 1.258 207 S HN 0.137 nan 8.310 nan 0.000 0.430 208 P HA -0.031 nan 4.420 nan 0.000 0.221 208 P C 0.405 177.631 177.300 -0.124 0.000 1.145 208 P CA 1.020 64.054 63.100 -0.110 0.000 0.795 208 P CB 0.126 31.781 31.700 -0.075 0.000 0.775 209 D N -0.781 119.528 120.400 -0.152 0.000 2.340 209 D HA 0.191 4.832 4.640 0.001 0.000 0.220 209 D C 1.481 177.676 176.300 -0.175 0.000 1.039 209 D CA 0.951 54.871 54.000 -0.134 0.000 0.866 209 D CB 0.145 40.881 40.800 -0.106 0.000 0.913 209 D HN 0.177 nan 8.370 nan 0.000 0.523 210 G N 0.065 108.678 108.800 -0.311 0.000 2.587 210 G HA2 -0.204 3.757 3.960 0.001 0.000 0.212 210 G HA3 -0.204 3.757 3.960 0.001 0.000 0.212 210 G C -1.190 173.364 174.900 -0.577 0.000 1.327 210 G CA -0.860 44.025 45.100 -0.360 0.000 0.898 210 G HN 0.159 nan 8.290 nan 0.000 0.551 211 Y N -0.010 120.307 120.300 0.029 0.000 2.442 211 Y HA 0.559 5.109 4.550 0.001 0.000 0.344 211 Y C 0.851 176.793 175.900 0.071 0.000 0.976 211 Y CA -0.370 57.765 58.100 0.058 0.000 1.040 211 Y CB 2.253 40.758 38.460 0.075 0.000 1.228 211 Y HN 0.531 nan 8.280 nan 0.000 0.451 212 D N 0.420 120.948 120.400 0.213 0.000 2.162 212 D HA -0.003 4.638 4.640 0.001 0.000 0.205 212 D C -0.157 176.253 176.300 0.184 0.000 0.964 212 D CA 1.177 55.274 54.000 0.162 0.000 0.847 212 D CB 0.420 41.287 40.800 0.112 0.000 0.988 212 D HN 0.360 nan 8.370 nan 0.000 0.480 213 c N 0.262 118.994 118.600 0.220 0.000 2.431 213 c HA 0.537 5.107 4.570 0.001 0.000 0.321 213 c C -1.678 172.594 174.090 0.303 0.000 1.202 213 c CA -0.952 55.507 56.329 0.215 0.000 1.398 213 c CB -0.117 42.489 42.510 0.160 0.000 2.047 213 c HN 0.275 nan 8.230 nan 0.000 0.465 214 Y N 5.449 125.826 120.300 0.128 0.000 2.334 214 Y HA 0.555 5.106 4.550 0.001 0.000 0.336 214 Y C -1.021 174.977 175.900 0.164 0.000 0.960 214 Y CA -1.579 56.595 58.100 0.124 0.000 1.164 214 Y CB 0.787 39.292 38.460 0.076 0.000 1.155 214 Y HN 0.746 nan 8.280 nan 0.000 0.478 215 F N 6.657 126.516 119.950 -0.153 0.000 2.405 215 F HA 0.237 4.765 4.527 0.001 0.000 0.358 215 F C -0.143 175.290 175.800 -0.612 0.000 1.151 215 F CA -0.427 57.426 58.000 -0.244 0.000 1.161 215 F CB 0.202 39.178 39.000 -0.040 0.000 1.245 215 F HN 0.516 nan 8.300 nan 0.000 0.545 216 D N 4.699 124.642 120.400 -0.761 0.000 2.347 216 D HA 0.155 4.796 4.640 0.001 0.000 0.235 216 D C 0.188 176.346 176.300 -0.236 0.000 1.149 216 D CA -0.014 53.541 54.000 -0.740 0.000 0.850 216 D CB 0.618 41.050 40.800 -0.613 0.000 1.061 216 D HN 0.457 nan 8.370 nan 0.000 0.487 217 N N 2.470 121.115 118.700 -0.093 0.000 2.250 217 N HA 0.005 4.746 4.740 0.001 0.000 0.190 217 N C 1.316 176.741 175.510 -0.141 0.000 1.116 217 N CA 0.481 53.510 53.050 -0.036 0.000 0.881 217 N CB 1.095 39.605 38.487 0.037 0.000 1.006 217 N HN 0.449 nan 8.380 nan 0.000 0.491 218 V N -3.945 115.865 119.914 -0.173 0.000 3.473 218 V HA 0.499 4.619 4.120 0.001 0.000 0.253 218 V C 1.179 177.176 176.094 -0.161 0.000 1.340 218 V CA 0.666 62.817 62.300 -0.249 0.000 1.103 218 V CB -0.071 31.516 31.823 -0.394 0.000 0.881 218 V HN 0.168 nan 8.190 nan 0.000 0.451 219 G N 0.753 109.536 108.800 -0.028 0.000 2.575 219 G HA2 0.208 4.168 3.960 0.001 0.000 0.267 219 G HA3 0.208 4.168 3.960 0.001 0.000 0.267 219 G C 1.154 176.097 174.900 0.072 0.000 1.264 219 G CA 0.663 45.789 45.100 0.045 0.000 0.935 219 G HN 2.380 nan 8.290 nan 0.000 0.568 220 G N -1.837 106.998 108.800 0.058 0.000 2.547 220 G HA2 -0.142 3.818 3.960 0.001 0.000 0.271 220 G HA3 -0.142 3.818 3.960 0.001 0.000 0.271 220 G C 0.885 175.838 174.900 0.089 0.000 1.209 220 G CA 1.134 46.270 45.100 0.059 0.000 0.959 220 G HN 1.431 nan 8.290 nan 0.000 0.563 221 E N -0.370 119.881 120.200 0.086 0.000 2.208 221 E HA 0.015 4.365 4.350 0.001 0.000 0.193 221 E C 2.200 178.850 176.600 0.085 0.000 0.988 221 E CA 1.159 57.603 56.400 0.074 0.000 0.828 221 E CB -0.045 29.691 29.700 0.061 0.000 0.763 221 E HN 0.441 nan 8.360 nan 0.000 0.478 222 F N 1.586 121.528 119.950 -0.014 0.000 2.069 222 F HA -0.266 4.261 4.527 0.001 0.000 0.298 222 F C 2.288 178.063 175.800 -0.042 0.000 1.113 222 F CA 1.239 59.220 58.000 -0.031 0.000 1.214 222 F CB -0.246 38.716 39.000 -0.064 0.000 0.978 222 F HN 0.039 nan 8.300 nan 0.000 0.474 223 L N 1.284 122.681 121.223 0.290 0.000 1.990 223 L HA -0.307 4.033 4.340 0.001 0.000 0.213 223 L C 2.035 178.935 176.870 0.050 0.000 1.072 223 L CA 2.103 57.084 54.840 0.235 0.000 0.755 223 L CB -1.369 40.859 42.059 0.281 0.000 0.889 223 L HN 0.119 nan 8.230 nan 0.000 0.432 224 N N -0.682 118.041 118.700 0.038 0.000 2.061 224 N HA -0.185 4.556 4.740 0.001 0.000 0.193 224 N C 1.742 177.220 175.510 -0.054 0.000 1.030 224 N CA 2.138 55.190 53.050 0.003 0.000 0.856 224 N CB -0.900 37.594 38.487 0.013 0.000 1.023 224 N HN 0.481 nan 8.380 nan 0.000 0.424 225 T N 0.731 115.214 114.554 -0.119 0.000 2.777 225 T HA -0.020 4.331 4.350 0.001 0.000 0.266 225 T C 2.165 176.731 174.700 -0.224 0.000 1.040 225 T CA 0.685 62.680 62.100 -0.175 0.000 1.141 225 T CB -0.365 68.362 68.868 -0.236 0.000 0.868 225 T HN -0.021 nan 8.240 nan 0.000 0.444 226 V N 1.855 121.567 119.914 -0.337 0.000 2.332 226 V HA -0.157 3.964 4.120 0.001 0.000 0.248 226 V C 2.492 178.492 176.094 -0.157 0.000 1.055 226 V CA 1.461 63.534 62.300 -0.378 0.000 1.038 226 V CB -0.771 30.635 31.823 -0.695 0.000 0.651 226 V HN 0.469 nan 8.190 nan 0.000 0.450 227 L N 0.915 122.093 121.223 -0.076 0.000 2.079 227 L HA -0.199 4.141 4.340 0.001 0.000 0.210 227 L C 2.670 179.540 176.870 0.001 0.000 1.081 227 L CA 1.956 56.795 54.840 -0.001 0.000 0.752 227 L CB -0.886 41.187 42.059 0.023 0.000 0.896 227 L HN 0.592 nan 8.230 nan 0.000 0.433 228 S N -0.964 114.723 115.700 -0.022 0.000 2.469 228 S HA -0.200 4.270 4.470 0.001 0.000 0.238 228 S C 1.572 176.169 174.600 -0.005 0.000 0.998 228 S CA 0.880 59.070 58.200 -0.016 0.000 0.957 228 S CB -0.161 63.020 63.200 -0.033 0.000 0.764 228 S HN 0.572 nan 8.310 nan 0.000 0.514 229 Q N -0.138 119.671 119.800 0.015 0.000 2.159 229 Q HA 0.340 4.680 4.340 0.001 0.000 0.217 229 Q C -0.538 175.548 176.000 0.144 0.000 0.818 229 Q CA -0.334 55.513 55.803 0.072 0.000 1.008 229 Q CB 0.407 29.218 28.738 0.120 0.000 1.148 229 Q HN 0.479 nan 8.270 nan 0.000 0.491 230 M N 1.298 120.961 119.600 0.104 0.000 2.233 230 M HA 0.187 4.667 4.480 0.001 0.000 0.350 230 M C 0.245 176.591 176.300 0.077 0.000 1.176 230 M CA 0.345 55.722 55.300 0.128 0.000 1.150 230 M CB 0.309 32.972 32.600 0.105 0.000 1.530 230 M HN -0.079 nan 8.290 nan 0.000 0.459 231 K N 0.997 121.447 120.400 0.084 0.000 2.276 231 K HA 0.078 4.399 4.320 0.001 0.000 0.259 231 K C -0.566 176.053 176.600 0.032 0.000 1.001 231 K CA -0.472 55.845 56.287 0.050 0.000 0.927 231 K CB 0.322 32.861 32.500 0.065 0.000 0.969 231 K HN 0.468 nan 8.250 nan 0.000 0.490 232 D N 0.953 121.344 120.400 -0.014 0.000 2.488 232 D HA -0.040 4.600 4.640 0.001 0.000 0.238 232 D C -0.104 176.180 176.300 -0.026 0.000 1.138 232 D CA 0.704 54.605 54.000 -0.164 0.000 0.873 232 D CB -0.079 40.569 40.800 -0.253 0.000 1.183 232 D HN 0.432 nan 8.370 nan 0.000 0.458 233 F N -1.255 118.727 119.950 0.053 0.000 2.988 233 F HA -0.173 4.354 4.527 0.001 0.000 0.287 233 F C 1.320 177.154 175.800 0.057 0.000 0.781 233 F CA 0.561 58.591 58.000 0.050 0.000 1.221 233 F CB -1.994 37.031 39.000 0.040 0.000 1.392 233 F HN 0.388 nan 8.300 nan 0.000 0.425 234 G N 0.523 109.419 108.800 0.160 0.000 2.544 234 G HA2 0.402 4.362 3.960 0.001 0.000 0.242 234 G HA3 0.402 4.362 3.960 0.001 0.000 0.242 234 G C -0.303 174.682 174.900 0.142 0.000 1.247 234 G CA -0.376 44.814 45.100 0.149 0.000 0.840 234 G HN 0.184 nan 8.290 nan 0.000 0.578 235 K N 0.143 120.627 120.400 0.141 0.000 2.221 235 K HA 0.586 4.906 4.320 0.001 0.000 0.258 235 K C -1.021 175.658 176.600 0.132 0.000 0.944 235 K CA -0.646 55.714 56.287 0.121 0.000 0.823 235 K CB 1.255 33.813 32.500 0.098 0.000 1.113 235 K HN 0.224 nan 8.250 nan 0.000 0.431 236 I N 3.292 123.930 120.570 0.113 0.000 2.382 236 I HA 0.416 4.587 4.170 0.001 0.000 0.286 236 I C -0.580 175.548 176.117 0.018 0.000 1.002 236 I CA -0.506 60.853 61.300 0.100 0.000 1.135 236 I CB 1.953 40.047 38.000 0.156 0.000 1.288 236 I HN 0.693 nan 8.210 nan 0.000 0.448 237 A N 7.560 130.332 122.820 -0.080 0.000 2.316 237 A HA 0.596 4.916 4.320 0.001 0.000 0.311 237 A C -0.100 177.397 177.584 -0.145 0.000 1.339 237 A CA -0.422 51.553 52.037 -0.102 0.000 0.960 237 A CB -0.123 18.697 19.000 -0.300 0.000 1.152 237 A HN 0.553 nan 8.150 nan 0.000 0.547 238 I N 3.575 124.142 120.570 -0.005 0.000 2.278 238 I HA 0.042 4.212 4.170 0.001 0.000 0.296 238 I C 1.155 177.123 176.117 -0.249 0.000 1.121 238 I CA 0.100 61.340 61.300 -0.100 0.000 1.267 238 I CB 0.120 38.100 38.000 -0.033 0.000 1.447 238 I HN 0.847 nan 8.210 nan 0.000 0.509 239 C N 5.071 124.148 119.300 -0.371 0.000 2.541 239 C HA 0.491 4.951 4.460 0.001 0.000 0.284 239 C C 1.198 176.025 174.990 -0.273 0.000 1.341 239 C CA 0.782 59.453 59.018 -0.579 0.000 1.732 239 C CB 0.018 27.555 27.740 -0.337 0.000 2.126 239 C HN 0.827 nan 8.230 nan 0.000 0.505 240 G N -1.524 107.210 108.800 -0.111 0.000 2.788 240 G HA2 0.615 4.575 3.960 0.001 0.000 0.293 240 G HA3 0.615 4.575 3.960 0.001 0.000 0.293 240 G C -1.202 173.675 174.900 -0.038 0.000 1.392 240 G CA 0.314 45.432 45.100 0.030 0.000 0.810 240 G HN 0.979 nan 8.290 nan 0.000 0.508 241 A N -0.223 122.523 122.820 -0.123 0.000 3.292 241 A HA 0.436 4.756 4.320 0.001 0.000 0.231 241 A C 0.884 177.947 177.584 -0.869 0.000 0.952 241 A CA -0.265 51.605 52.037 -0.277 0.000 1.044 241 A CB -0.244 18.750 19.000 -0.011 0.000 1.236 241 A HN 0.812 nan 8.150 nan 0.000 0.525 242 I N 0.509 120.463 120.570 -1.027 0.000 2.567 242 I HA -0.226 3.944 4.170 0.001 0.000 0.257 242 I C 2.410 178.188 176.117 -0.565 0.000 1.184 242 I CA 2.073 62.664 61.300 -1.181 0.000 1.451 242 I CB 0.265 37.939 38.000 -0.544 0.000 1.089 242 I HN 0.587 nan 8.210 nan 0.000 0.441 243 S N 0.066 115.544 115.700 -0.369 0.000 2.442 243 S HA -0.111 4.359 4.470 0.001 0.000 0.236 243 S C 1.441 175.974 174.600 -0.111 0.000 1.007 243 S CA 0.973 59.060 58.200 -0.188 0.000 0.965 243 S CB -0.625 62.492 63.200 -0.137 0.000 0.773 243 S HN 0.442 nan 8.310 nan 0.000 0.504 244 V N -2.950 116.886 119.914 -0.130 0.000 3.085 244 V HA 0.482 4.603 4.120 0.001 0.000 0.345 244 V C 0.934 177.130 176.094 0.170 0.000 1.397 244 V CA -0.619 61.691 62.300 0.016 0.000 1.165 244 V CB -1.227 30.622 31.823 0.044 0.000 1.153 244 V HN 0.245 nan 8.190 nan 0.000 0.495 245 Y N 0.600 120.912 120.300 0.020 0.000 2.269 245 Y HA 0.269 4.820 4.550 0.001 0.000 0.294 245 Y C 2.268 178.187 175.900 0.033 0.000 1.120 245 Y CA 0.683 58.803 58.100 0.033 0.000 1.159 245 Y CB -0.615 37.866 38.460 0.034 0.000 1.024 245 Y HN 0.358 nan 8.280 nan 0.000 0.532 246 N N 0.710 119.511 118.700 0.168 0.000 2.515 246 N HA -0.057 4.683 4.740 0.001 0.000 0.185 246 N C 0.141 175.700 175.510 0.080 0.000 1.109 246 N CA 0.459 53.563 53.050 0.090 0.000 0.903 246 N CB -0.007 38.498 38.487 0.031 0.000 0.969 246 N HN 0.464 nan 8.380 nan 0.000 0.450 247 R N -0.768 119.786 120.500 0.089 0.000 2.647 247 R HA 0.301 4.641 4.340 0.001 0.000 0.295 247 R C 0.275 176.621 176.300 0.076 0.000 1.267 247 R CA -0.249 55.892 56.100 0.069 0.000 1.386 247 R CB -0.330 30.000 30.300 0.049 0.000 1.309 247 R HN -0.142 nan 8.270 nan 0.000 0.692 248 M N 1.124 120.779 119.600 0.092 0.000 2.460 248 M HA -0.090 4.390 4.480 0.001 0.000 0.263 248 M C 0.794 177.130 176.300 0.059 0.000 1.071 248 M CA 1.676 57.029 55.300 0.088 0.000 1.096 248 M CB -0.708 31.946 32.600 0.090 0.000 1.408 248 M HN 0.468 nan 8.290 nan 0.000 0.463 249 D N -0.302 120.128 120.400 0.050 0.000 2.194 249 D HA -0.113 4.527 4.640 0.001 0.000 0.204 249 D C 0.695 177.015 176.300 0.034 0.000 0.964 249 D CA 0.615 54.636 54.000 0.036 0.000 0.846 249 D CB -0.140 40.679 40.800 0.031 0.000 0.962 249 D HN 0.315 nan 8.370 nan 0.000 0.490 250 Q N 0.669 120.492 119.800 0.038 0.000 2.377 250 Q HA 0.285 4.625 4.340 0.001 0.000 0.249 250 Q C -0.478 175.544 176.000 0.037 0.000 1.005 250 Q CA -0.381 55.442 55.803 0.034 0.000 0.912 250 Q CB 1.511 30.268 28.738 0.033 0.000 1.223 250 Q HN 0.385 nan 8.270 nan 0.000 0.459 251 L N 5.503 126.745 121.223 0.033 0.000 2.453 251 L HA 0.178 4.519 4.340 0.001 0.000 0.272 251 L C -1.710 175.180 176.870 0.033 0.000 1.182 251 L CA -1.476 53.384 54.840 0.034 0.000 0.858 251 L CB -0.274 41.803 42.059 0.029 0.000 1.120 251 L HN 0.362 nan 8.230 nan 0.000 0.474 252 P HA 0.370 nan 4.420 nan 0.000 0.285 252 P C -2.491 174.829 177.300 0.033 0.000 1.259 252 P CA -1.485 61.636 63.100 0.036 0.000 0.794 252 P CB 0.186 31.911 31.700 0.040 0.000 0.940 253 P HA 0.161 nan 4.420 nan 0.000 0.268 253 P C 0.552 177.869 177.300 0.028 0.000 1.208 253 P CA 0.117 63.233 63.100 0.026 0.000 0.777 253 P CB 0.210 31.924 31.700 0.024 0.000 0.875 254 G N 2.484 111.298 108.800 0.024 0.000 2.491 254 G HA2 0.341 4.301 3.960 0.001 0.000 0.242 254 G HA3 0.341 4.301 3.960 0.001 0.000 0.242 254 G C -2.148 172.767 174.900 0.025 0.000 1.266 254 G CA -0.690 44.425 45.100 0.025 0.000 0.844 254 G HN 0.396 nan 8.290 nan 0.000 0.571 255 P HA 0.168 nan 4.420 nan 0.000 0.273 255 P C -0.069 177.246 177.300 0.025 0.000 1.250 255 P CA -0.410 62.708 63.100 0.029 0.000 0.793 255 P CB 1.046 32.768 31.700 0.037 0.000 1.011 256 S N 0.847 116.562 115.700 0.025 0.000 2.474 256 S HA 0.243 4.713 4.470 0.001 0.000 0.276 256 S C -1.520 173.097 174.600 0.028 0.000 1.227 256 S CA -1.414 56.803 58.200 0.028 0.000 1.050 256 S CB -0.089 63.131 63.200 0.033 0.000 0.939 256 S HN 0.207 nan 8.310 nan 0.000 0.490 257 P HA -0.036 nan 4.420 nan 0.000 0.219 257 P C 1.013 178.311 177.300 -0.003 0.000 1.150 257 P CA 0.837 63.937 63.100 0.001 0.000 0.814 257 P CB 0.185 31.877 31.700 -0.013 0.000 0.787 258 E N -0.350 119.876 120.200 0.043 0.000 2.058 258 E HA -0.142 4.208 4.350 0.001 0.000 0.194 258 E C 2.047 178.765 176.600 0.197 0.000 0.997 258 E CA 1.543 58.034 56.400 0.152 0.000 0.801 258 E CB -0.390 29.463 29.700 0.254 0.000 0.746 258 E HN 0.201 nan 8.360 nan 0.000 0.450 259 S N 0.697 116.466 115.700 0.115 0.000 2.348 259 S HA -0.146 4.325 4.470 0.001 0.000 0.221 259 S C 2.076 176.710 174.600 0.057 0.000 1.033 259 S CA 0.955 59.205 58.200 0.083 0.000 1.010 259 S CB -0.226 63.002 63.200 0.047 0.000 0.891 259 S HN 0.187 nan 8.310 nan 0.000 0.442 260 I N 1.075 121.666 120.570 0.036 0.000 2.226 260 I HA -0.185 3.986 4.170 0.001 0.000 0.245 260 I C 2.040 178.153 176.117 -0.006 0.000 1.100 260 I CA 1.267 62.578 61.300 0.019 0.000 1.374 260 I CB -0.367 37.644 38.000 0.019 0.000 1.057 260 I HN 0.233 nan 8.210 nan 0.000 0.413 261 I N -0.863 119.686 120.570 -0.035 0.000 2.206 261 I HA -0.253 3.918 4.170 0.001 0.000 0.239 261 I C 2.393 178.457 176.117 -0.089 0.000 1.078 261 I CA 1.414 62.657 61.300 -0.095 0.000 1.367 261 I CB -0.465 37.425 38.000 -0.183 0.000 1.078 261 I HN 0.071 nan 8.210 nan 0.000 0.413 262 Y N 1.315 121.583 120.300 -0.054 0.000 2.165 262 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 262 Y C 2.260 178.083 175.900 -0.127 0.000 1.155 262 Y CA 1.326 59.383 58.100 -0.072 0.000 1.164 262 Y CB -0.089 38.338 38.460 -0.055 0.000 0.978 262 Y HN 0.065 nan 8.280 nan 0.000 0.513 263 K N 0.010 120.430 120.400 0.034 0.000 2.393 263 K HA 0.002 4.322 4.320 0.001 0.000 0.193 263 K C -0.091 176.365 176.600 -0.239 0.000 1.026 263 K CA 0.332 56.556 56.287 -0.106 0.000 1.064 263 K CB 0.190 32.662 32.500 -0.046 0.000 0.833 263 K HN 0.279 nan 8.250 nan 0.000 0.521 264 Q N 1.145 120.851 119.800 -0.158 0.000 2.453 264 Q HA -0.179 4.161 4.340 0.001 0.000 0.330 264 Q C -0.852 175.119 176.000 -0.047 0.000 1.417 264 Q CA 0.264 55.988 55.803 -0.133 0.000 0.902 264 Q CB -1.881 26.709 28.738 -0.246 0.000 1.154 264 Q HN 0.383 nan 8.270 nan 0.000 0.395 265 L N 0.381 121.602 121.223 -0.003 0.000 2.418 265 L HA 0.391 4.732 4.340 0.001 0.000 0.265 265 L C 0.779 177.694 176.870 0.075 0.000 1.143 265 L CA -0.175 54.694 54.840 0.048 0.000 0.809 265 L CB 0.688 42.778 42.059 0.052 0.000 1.124 265 L HN 0.159 nan 8.230 nan 0.000 0.456 266 R N 2.754 123.312 120.500 0.097 0.000 2.338 266 R HA 0.624 4.965 4.340 0.001 0.000 0.317 266 R C -1.048 175.303 176.300 0.086 0.000 0.968 266 R CA -0.421 55.734 56.100 0.091 0.000 0.849 266 R CB 1.527 31.887 30.300 0.100 0.000 1.128 266 R HN 0.477 nan 8.270 nan 0.000 0.448 267 I N 1.732 122.347 120.570 0.075 0.000 2.406 267 I HA 0.289 4.460 4.170 0.001 0.000 0.290 267 I C -0.398 175.762 176.117 0.071 0.000 0.999 267 I CA -0.374 60.970 61.300 0.074 0.000 1.124 267 I CB 1.961 40.003 38.000 0.070 0.000 1.289 267 I HN 0.547 nan 8.210 nan 0.000 0.441 268 E N 4.701 124.949 120.200 0.079 0.000 2.260 268 E HA 0.509 4.859 4.350 0.001 0.000 0.266 268 E C -0.544 176.146 176.600 0.150 0.000 0.887 268 E CA -0.625 55.836 56.400 0.102 0.000 0.777 268 E CB 1.805 31.567 29.700 0.103 0.000 1.205 268 E HN 0.749 nan 8.360 nan 0.000 0.414 269 G N 3.209 112.083 108.800 0.124 0.000 2.503 269 G HA2 0.480 4.440 3.960 0.001 0.000 0.257 269 G HA3 0.480 4.440 3.960 0.001 0.000 0.257 269 G C -0.680 174.360 174.900 0.233 0.000 1.214 269 G CA -0.256 44.911 45.100 0.111 0.000 0.839 269 G HN 0.453 nan 8.290 nan 0.000 0.559 270 F N -0.717 119.249 119.950 0.027 0.000 2.654 270 F HA 0.748 5.276 4.527 0.001 0.000 0.308 270 F C -1.225 174.627 175.800 0.086 0.000 1.108 270 F CA -1.658 56.392 58.000 0.084 0.000 0.957 270 F CB 1.439 40.573 39.000 0.222 0.000 1.309 270 F HN 0.355 nan 8.300 nan 0.000 0.446 271 I N 3.065 123.727 120.570 0.153 0.000 2.465 271 I HA 0.297 4.468 4.170 0.001 0.000 0.291 271 I C 0.730 176.991 176.117 0.241 0.000 1.014 271 I CA -1.107 60.214 61.300 0.035 0.000 1.093 271 I CB 2.074 40.089 38.000 0.024 0.000 1.267 271 I HN 0.832 nan 8.210 nan 0.000 0.431 272 V N 6.752 126.721 119.914 0.092 0.000 2.453 272 V HA -0.307 3.814 4.120 0.001 0.000 0.252 272 V C 1.698 177.913 176.094 0.202 0.000 1.068 272 V CA 2.170 64.609 62.300 0.230 0.000 1.070 272 V CB -0.502 31.306 31.823 -0.026 0.000 0.664 272 V HN 0.762 nan 8.190 nan 0.000 0.461 273 Y N 0.267 120.693 120.300 0.211 0.000 2.639 273 Y HA -0.010 4.540 4.550 0.001 0.000 0.297 273 Y C 2.504 178.413 175.900 0.015 0.000 1.151 273 Y CA 1.021 59.183 58.100 0.104 0.000 1.335 273 Y CB -0.831 37.650 38.460 0.036 0.000 0.994 273 Y HN 0.233 nan 8.280 nan 0.000 0.548 274 R N -0.113 120.408 120.500 0.035 0.000 2.127 274 R HA -0.144 4.196 4.340 0.001 0.000 0.238 274 R C -0.174 175.843 176.300 -0.472 0.000 1.134 274 R CA 0.812 56.703 56.100 -0.349 0.000 0.975 274 R CB -0.099 29.717 30.300 -0.807 0.000 0.865 274 R HN 0.266 nan 8.270 nan 0.000 0.447 275 W N 2.061 123.218 121.300 -0.237 0.000 2.316 275 W HA 0.308 4.968 4.660 0.001 0.000 0.308 275 W C -0.210 176.206 176.519 -0.173 0.000 1.106 275 W CA -0.451 56.657 57.345 -0.396 0.000 1.262 275 W CB 0.825 29.557 29.460 -1.213 0.000 1.233 275 W HN 0.191 nan 8.180 nan 0.000 0.447 276 Q N 0.671 120.510 119.800 0.066 0.000 2.587 276 Q HA 0.622 4.962 4.340 0.001 0.000 0.293 276 Q C 0.539 176.590 176.000 0.085 0.000 1.083 276 Q CA -0.443 55.409 55.803 0.082 0.000 0.792 276 Q CB 2.602 31.365 28.738 0.041 0.000 1.484 276 Q HN 0.622 nan 8.270 nan 0.000 0.446 277 G N 1.182 110.029 108.800 0.078 0.000 2.556 277 G HA2 -0.363 3.598 3.960 0.001 0.000 0.283 277 G HA3 -0.363 3.598 3.960 0.001 0.000 0.283 277 G C 0.217 175.165 174.900 0.080 0.000 1.177 277 G CA 0.651 45.791 45.100 0.067 0.000 0.978 277 G HN 0.718 nan 8.290 nan 0.000 0.554 278 D N 0.477 120.922 120.400 0.074 0.000 2.117 278 D HA -0.064 4.576 4.640 0.001 0.000 0.197 278 D C 2.821 179.184 176.300 0.105 0.000 0.987 278 D CA 2.692 56.737 54.000 0.075 0.000 0.829 278 D CB -0.652 40.187 40.800 0.064 0.000 0.961 278 D HN 1.004 nan 8.370 nan 0.000 0.460 279 V N -0.562 119.442 119.914 0.151 0.000 2.490 279 V HA -0.126 3.994 4.120 0.001 0.000 0.250 279 V C 2.243 178.525 176.094 0.314 0.000 1.061 279 V CA 1.580 64.025 62.300 0.242 0.000 1.064 279 V CB -0.525 31.488 31.823 0.317 0.000 0.670 279 V HN 0.042 nan 8.190 nan 0.000 0.461 280 R N 0.444 121.097 120.500 0.255 0.000 2.075 280 R HA -0.136 4.205 4.340 0.001 0.000 0.226 280 R C 2.426 178.791 176.300 0.109 0.000 1.114 280 R CA 1.651 57.912 56.100 0.267 0.000 0.972 280 R CB -0.231 30.201 30.300 0.219 0.000 0.869 280 R HN 0.633 nan 8.270 nan 0.000 0.437 281 E N 0.936 121.180 120.200 0.074 0.000 2.077 281 E HA -0.195 4.156 4.350 0.001 0.000 0.193 281 E C 1.885 178.461 176.600 -0.040 0.000 0.989 281 E CA 1.363 57.776 56.400 0.022 0.000 0.800 281 E CB 0.010 29.729 29.700 0.032 0.000 0.746 281 E HN 0.045 nan 8.360 nan 0.000 0.452 282 K N 0.036 120.418 120.400 -0.031 0.000 2.057 282 K HA -0.094 4.227 4.320 0.001 0.000 0.207 282 K C 1.974 178.430 176.600 -0.240 0.000 1.049 282 K CA 1.238 57.476 56.287 -0.083 0.000 0.931 282 K CB -0.385 32.112 32.500 -0.004 0.000 0.714 282 K HN 0.213 nan 8.250 nan 0.000 0.440 283 A N 1.337 123.936 122.820 -0.367 0.000 1.902 283 A HA -0.127 4.193 4.320 0.001 0.000 0.217 283 A C 2.335 179.503 177.584 -0.693 0.000 1.181 283 A CA 1.206 52.639 52.037 -1.007 0.000 0.623 283 A CB -0.536 17.635 19.000 -1.383 0.000 0.818 283 A HN 0.297 nan 8.150 nan 0.000 0.443 284 L N -1.045 119.971 121.223 -0.345 0.000 2.093 284 L HA -0.166 4.175 4.340 0.001 0.000 0.208 284 L C 2.870 179.611 176.870 -0.215 0.000 1.085 284 L CA 0.953 55.671 54.840 -0.203 0.000 0.755 284 L CB -0.412 41.611 42.059 -0.059 0.000 0.904 284 L HN 0.313 nan 8.230 nan 0.000 0.435 285 R N -0.039 120.328 120.500 -0.221 0.000 2.075 285 R HA -0.133 4.208 4.340 0.001 0.000 0.232 285 R C 1.786 177.873 176.300 -0.355 0.000 1.126 285 R CA 1.280 57.245 56.100 -0.225 0.000 0.963 285 R CB -0.732 29.466 30.300 -0.170 0.000 0.858 285 R HN 0.372 nan 8.270 nan 0.000 0.435 286 D N 0.971 121.075 120.400 -0.494 0.000 2.104 286 D HA -0.122 4.518 4.640 0.001 0.000 0.194 286 D C 2.153 177.888 176.300 -0.941 0.000 0.994 286 D CA 0.972 54.436 54.000 -0.893 0.000 0.830 286 D CB -0.279 39.967 40.800 -0.924 0.000 0.959 286 D HN 0.114 nan 8.370 nan 0.000 0.452 287 L N -0.051 120.879 121.223 -0.488 0.000 2.046 287 L HA -0.196 4.144 4.340 0.001 0.000 0.208 287 L C 2.441 179.240 176.870 -0.118 0.000 1.077 287 L CA 0.920 55.683 54.840 -0.128 0.000 0.747 287 L CB -0.354 41.661 42.059 -0.073 0.000 0.896 287 L HN 0.074 nan 8.230 nan 0.000 0.432 288 M N 0.461 119.932 119.600 -0.214 0.000 2.065 288 M HA -0.261 4.220 4.480 0.001 0.000 0.259 288 M C 2.288 178.474 176.300 -0.190 0.000 1.069 288 M CA 1.989 57.147 55.300 -0.238 0.000 1.110 288 M CB -0.381 32.058 32.600 -0.267 0.000 1.328 288 M HN 0.043 nan 8.290 nan 0.000 0.405 289 K N -0.967 119.295 120.400 -0.229 0.000 2.032 289 K HA -0.210 4.111 4.320 0.001 0.000 0.209 289 K C 1.849 178.444 176.600 -0.009 0.000 1.048 289 K CA 1.934 58.118 56.287 -0.171 0.000 0.927 289 K CB -0.504 31.835 32.500 -0.269 0.000 0.712 289 K HN 0.532 nan 8.250 nan 0.000 0.441 290 W N 0.897 122.176 121.300 -0.034 0.000 2.374 290 W HA -0.088 4.573 4.660 0.001 0.000 0.288 290 W C 2.056 178.571 176.519 -0.006 0.000 1.218 290 W CA 0.311 57.645 57.345 -0.018 0.000 1.245 290 W CB -0.864 28.591 29.460 -0.009 0.000 1.126 290 W HN -0.029 nan 8.180 nan 0.000 0.545 291 V N 0.534 120.562 119.914 0.190 0.000 2.307 291 V HA -0.264 3.856 4.120 0.001 0.000 0.245 291 V C 2.325 178.480 176.094 0.102 0.000 1.045 291 V CA 1.385 63.769 62.300 0.140 0.000 1.024 291 V CB -0.999 30.847 31.823 0.038 0.000 0.651 291 V HN 0.030 nan 8.190 nan 0.000 0.449 292 L N -0.256 120.982 121.223 0.025 0.000 2.191 292 L HA -0.163 4.177 4.340 0.001 0.000 0.212 292 L C 2.236 179.130 176.870 0.040 0.000 1.103 292 L CA 1.430 56.273 54.840 0.005 0.000 0.769 292 L CB -0.425 41.602 42.059 -0.052 0.000 0.908 292 L HN 0.424 nan 8.230 nan 0.000 0.438 293 E N -0.513 119.731 120.200 0.074 0.000 2.489 293 E HA 0.056 4.406 4.350 0.001 0.000 0.193 293 E C 1.380 178.020 176.600 0.068 0.000 1.057 293 E CA 0.438 56.884 56.400 0.077 0.000 0.866 293 E CB 0.273 30.045 29.700 0.120 0.000 0.916 293 E HN 0.495 nan 8.360 nan 0.000 0.500 294 G N 2.104 110.950 108.800 0.077 0.000 2.155 294 G HA2 -0.372 3.588 3.960 0.001 0.000 0.257 294 G HA3 -0.372 3.588 3.960 0.001 0.000 0.257 294 G C 0.905 175.828 174.900 0.040 0.000 0.983 294 G CA 0.882 46.015 45.100 0.056 0.000 0.676 294 G HN 0.273 nan 8.290 nan 0.000 0.528 295 K N -0.705 119.728 120.400 0.055 0.000 2.243 295 K HA 0.257 4.577 4.320 0.001 0.000 0.201 295 K C 0.969 177.559 176.600 -0.016 0.000 1.051 295 K CA 0.658 56.937 56.287 -0.014 0.000 0.970 295 K CB 0.441 32.902 32.500 -0.065 0.000 0.755 295 K HN 0.484 nan 8.250 nan 0.000 0.465 296 I N 2.744 123.364 120.570 0.083 0.000 2.405 296 I HA 0.083 4.253 4.170 0.001 0.000 0.280 296 I C -0.204 176.010 176.117 0.162 0.000 1.027 296 I CA -0.675 60.690 61.300 0.110 0.000 1.161 296 I CB 1.248 39.351 38.000 0.172 0.000 1.300 296 I HN 0.010 nan 8.210 nan 0.000 0.463 297 Q N 5.358 125.223 119.800 0.108 0.000 2.394 297 Q HA 0.227 4.568 4.340 0.001 0.000 0.248 297 Q C -0.929 175.198 176.000 0.211 0.000 0.992 297 Q CA 0.128 55.984 55.803 0.088 0.000 0.888 297 Q CB 1.469 30.221 28.738 0.024 0.000 1.257 297 Q HN 0.568 nan 8.270 nan 0.000 0.462 298 Y N -1.712 118.676 120.300 0.147 0.000 2.536 298 Y HA 0.684 5.234 4.550 0.001 0.000 0.347 298 Y C -1.033 174.989 175.900 0.205 0.000 1.000 298 Y CA -1.287 56.906 58.100 0.156 0.000 1.051 298 Y CB 1.486 39.997 38.460 0.086 0.000 1.259 298 Y HN 0.677 nan 8.280 nan 0.000 0.468 299 H N 0.210 119.402 119.070 0.203 0.000 2.865 299 H HA 0.519 5.076 4.556 0.001 0.000 0.362 299 H C -1.746 173.647 175.328 0.108 0.000 1.114 299 H CA -0.730 55.364 56.048 0.077 0.000 1.208 299 H CB 2.065 31.758 29.762 -0.116 0.000 1.727 299 H HN 0.874 nan 8.280 nan 0.000 0.534 300 E N 2.450 122.381 120.200 -0.448 0.000 2.183 300 E HA 0.122 4.472 4.350 0.001 0.000 0.271 300 E C -1.114 175.274 176.600 -0.353 0.000 0.919 300 E CA -0.974 55.276 56.400 -0.252 0.000 0.781 300 E CB 1.720 31.334 29.700 -0.144 0.000 1.140 300 E HN 0.490 nan 8.360 nan 0.000 0.402 301 H N 2.439 121.399 119.070 -0.183 0.000 2.818 301 H HA 0.233 4.789 4.556 0.001 0.000 0.269 301 H C -1.138 174.143 175.328 -0.079 0.000 1.277 301 H CA -0.347 55.642 56.048 -0.098 0.000 1.290 301 H CB -0.014 29.731 29.762 -0.028 0.000 1.479 301 H HN 0.115 nan 8.280 nan 0.000 0.507 302 V N 5.387 125.125 119.914 -0.292 0.000 2.406 302 V HA 0.180 4.300 4.120 0.001 0.000 0.272 302 V C 0.387 176.343 176.094 -0.231 0.000 1.043 302 V CA -0.436 61.752 62.300 -0.187 0.000 0.915 302 V CB 1.308 33.070 31.823 -0.102 0.000 0.988 302 V HN 0.769 nan 8.190 nan 0.000 0.466 303 T N 6.069 120.527 114.554 -0.161 0.000 2.743 303 T HA 0.318 4.669 4.350 0.001 0.000 0.292 303 T C -0.019 174.638 174.700 -0.071 0.000 0.972 303 T CA -0.552 61.468 62.100 -0.134 0.000 0.967 303 T CB 0.437 69.227 68.868 -0.130 0.000 0.926 303 T HN 0.532 nan 8.240 nan 0.000 0.459 304 K N 2.506 122.873 120.400 -0.054 0.000 2.276 304 K HA 0.547 4.867 4.320 0.001 0.000 0.285 304 K C 0.499 177.095 176.600 -0.006 0.000 1.062 304 K CA -0.252 56.024 56.287 -0.019 0.000 0.918 304 K CB 1.012 33.504 32.500 -0.014 0.000 1.055 304 K HN 0.919 nan 8.250 nan 0.000 0.477 305 G N 2.669 111.480 108.800 0.018 0.000 3.233 305 G HA2 -0.210 3.750 3.960 0.001 0.000 0.686 305 G HA3 -0.210 3.750 3.960 0.001 0.000 0.686 305 G C -0.227 174.736 174.900 0.106 0.000 1.153 305 G CA -0.897 44.240 45.100 0.063 0.000 0.853 305 G HN 0.570 nan 8.290 nan 0.000 0.582 306 F N 1.930 121.898 119.950 0.030 0.000 2.202 306 F HA -0.125 4.403 4.527 0.001 0.000 0.301 306 F C 2.682 178.658 175.800 0.293 0.000 1.082 306 F CA 2.438 60.500 58.000 0.104 0.000 1.313 306 F CB 0.283 39.326 39.000 0.072 0.000 1.024 306 F HN 0.689 nan 8.300 nan 0.000 0.495 307 E N -0.322 120.049 120.200 0.284 0.000 2.333 307 E HA -0.229 4.121 4.350 0.001 0.000 0.198 307 E C 0.710 177.430 176.600 0.199 0.000 1.007 307 E CA 1.245 57.850 56.400 0.342 0.000 0.845 307 E CB -0.864 28.986 29.700 0.250 0.000 0.766 307 E HN 0.460 nan 8.360 nan 0.000 0.507 308 N N 0.234 118.937 118.700 0.005 0.000 2.230 308 N HA 0.111 4.851 4.740 0.001 0.000 0.202 308 N C 1.400 176.730 175.510 -0.300 0.000 1.119 308 N CA 0.069 53.046 53.050 -0.122 0.000 0.851 308 N CB 0.125 38.569 38.487 -0.073 0.000 0.990 308 N HN 0.242 nan 8.380 nan 0.000 0.497 309 M N 1.311 120.633 119.600 -0.463 0.000 2.117 309 M HA -0.030 4.450 4.480 0.001 0.000 0.262 309 M C -1.038 174.782 176.300 -0.799 0.000 1.065 309 M CA 1.819 56.703 55.300 -0.693 0.000 1.114 309 M CB -0.670 31.399 32.600 -0.884 0.000 1.361 309 M HN -0.108 nan 8.290 nan 0.000 0.408 310 P HA -0.141 nan 4.420 nan 0.000 0.215 310 P C 1.068 178.093 177.300 -0.458 0.000 1.157 310 P CA 2.251 64.770 63.100 -0.968 0.000 0.874 310 P CB -0.274 30.620 31.700 -1.344 0.000 0.790 311 A N 0.022 122.627 122.820 -0.359 0.000 1.883 311 A HA -0.162 4.159 4.320 0.001 0.000 0.217 311 A C 2.361 179.855 177.584 -0.150 0.000 1.186 311 A CA 2.336 54.258 52.037 -0.191 0.000 0.624 311 A CB -1.694 17.219 19.000 -0.146 0.000 0.822 311 A HN 0.191 nan 8.150 nan 0.000 0.444 312 A N -1.126 121.586 122.820 -0.179 0.000 1.917 312 A HA -0.126 4.194 4.320 0.001 0.000 0.219 312 A C 2.069 179.617 177.584 -0.060 0.000 1.182 312 A CA 1.876 53.842 52.037 -0.119 0.000 0.633 312 A CB -0.746 18.149 19.000 -0.174 0.000 0.819 312 A HN 0.790 nan 8.150 nan 0.000 0.448 313 F N 0.531 120.332 119.950 -0.249 0.000 2.146 313 F HA -0.078 4.449 4.527 0.001 0.000 0.298 313 F C 1.902 177.650 175.800 -0.086 0.000 1.096 313 F CA 1.397 59.310 58.000 -0.145 0.000 1.275 313 F CB -0.337 38.632 39.000 -0.051 0.000 1.008 313 F HN 0.179 nan 8.300 nan 0.000 0.480 314 I N 0.463 120.875 120.570 -0.264 0.000 2.179 314 I HA -0.280 3.890 4.170 0.001 0.000 0.242 314 I C 2.280 178.249 176.117 -0.246 0.000 1.088 314 I CA 1.804 62.911 61.300 -0.323 0.000 1.357 314 I CB -0.639 37.278 38.000 -0.139 0.000 1.051 314 I HN 0.158 nan 8.210 nan 0.000 0.409 315 E N 0.371 120.481 120.200 -0.150 0.000 2.110 315 E HA -0.248 4.102 4.350 0.001 0.000 0.193 315 E C 2.206 178.736 176.600 -0.117 0.000 0.988 315 E CA 1.164 57.503 56.400 -0.102 0.000 0.804 315 E CB -0.208 29.469 29.700 -0.038 0.000 0.745 315 E HN 0.397 nan 8.360 nan 0.000 0.458 316 M N 0.967 120.497 119.600 -0.117 0.000 2.108 316 M HA -0.169 4.312 4.480 0.001 0.000 0.261 316 M C 2.006 178.221 176.300 -0.142 0.000 1.066 316 M CA 1.575 56.811 55.300 -0.108 0.000 1.107 316 M CB -0.370 32.203 32.600 -0.045 0.000 1.356 316 M HN 0.165 nan 8.290 nan 0.000 0.406 317 L N 0.292 121.374 121.223 -0.235 0.000 2.131 317 L HA -0.207 4.133 4.340 0.001 0.000 0.210 317 L C 1.850 178.630 176.870 -0.149 0.000 1.092 317 L CA 1.297 56.003 54.840 -0.223 0.000 0.759 317 L CB -0.774 41.056 42.059 -0.383 0.000 0.903 317 L HN 0.399 nan 8.230 nan 0.000 0.435 318 N N -0.222 118.391 118.700 -0.145 0.000 2.398 318 N HA 0.026 4.767 4.740 0.001 0.000 0.188 318 N C 0.954 176.413 175.510 -0.086 0.000 1.122 318 N CA 0.818 53.807 53.050 -0.102 0.000 0.866 318 N CB 0.537 38.965 38.487 -0.098 0.000 0.970 318 N HN 0.258 nan 8.380 nan 0.000 0.462 319 G N -1.031 107.709 108.800 -0.101 0.000 2.130 319 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 319 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 319 G C 0.858 175.669 174.900 -0.148 0.000 0.999 319 G CA 0.307 45.344 45.100 -0.104 0.000 0.686 319 G HN 0.487 nan 8.290 nan 0.000 0.515 320 A N 0.087 122.806 122.820 -0.169 0.000 2.066 320 A HA 0.168 4.488 4.320 0.001 0.000 0.218 320 A C 1.363 178.631 177.584 -0.528 0.000 1.157 320 A CA 1.394 53.299 52.037 -0.220 0.000 0.670 320 A CB -0.302 18.636 19.000 -0.103 0.000 0.804 320 A HN 1.123 nan 8.150 nan 0.000 0.453 321 N N 0.246 118.614 118.700 -0.554 0.000 2.472 321 N HA 0.316 5.056 4.740 0.001 0.000 0.277 321 N C -0.974 174.299 175.510 -0.396 0.000 1.081 321 N CA -0.281 52.295 53.050 -0.791 0.000 0.973 321 N CB 1.719 40.005 38.487 -0.335 0.000 1.105 321 N HN 0.249 nan 8.380 nan 0.000 0.470 322 L N 2.228 123.261 121.223 -0.316 0.000 2.265 322 L HA 0.490 4.831 4.340 0.001 0.000 0.289 322 L C 0.713 177.586 176.870 0.005 0.000 1.033 322 L CA 0.322 55.054 54.840 -0.180 0.000 0.814 322 L CB 0.047 41.923 42.059 -0.305 0.000 1.203 322 L HN 1.022 nan 8.230 nan 0.000 0.423 323 G N 3.512 112.308 108.800 -0.007 0.000 2.741 323 G HA2 -0.306 3.654 3.960 0.001 0.000 0.222 323 G HA3 -0.306 3.654 3.960 0.001 0.000 0.222 323 G C -0.706 174.234 174.900 0.067 0.000 1.364 323 G CA -0.232 44.914 45.100 0.076 0.000 0.866 323 G HN 0.864 nan 8.290 nan 0.000 0.555 324 K N 0.605 121.050 120.400 0.074 0.000 2.447 324 K HA 0.571 4.891 4.320 0.001 0.000 0.281 324 K C 0.762 177.399 176.600 0.062 0.000 1.031 324 K CA 0.896 57.219 56.287 0.060 0.000 1.019 324 K CB 0.279 32.808 32.500 0.049 0.000 0.918 324 K HN 1.552 nan 8.250 nan 0.000 0.476 325 A N 4.318 127.178 122.820 0.066 0.000 2.396 325 A HA 0.430 4.750 4.320 0.001 0.000 0.279 325 A C -0.800 176.796 177.584 0.019 0.000 1.165 325 A CA -0.524 51.558 52.037 0.075 0.000 0.824 325 A CB 0.221 19.264 19.000 0.072 0.000 1.100 325 A HN 0.467 nan 8.150 nan 0.000 0.516 326 V N 3.615 123.527 119.914 -0.004 0.000 2.709 326 V HA 0.406 4.526 4.120 0.001 0.000 0.308 326 V C -0.324 175.761 176.094 -0.016 0.000 1.062 326 V CA -0.618 61.675 62.300 -0.011 0.000 0.901 326 V CB 2.015 33.832 31.823 -0.011 0.000 1.003 326 V HN 0.619 nan 8.190 nan 0.000 0.425 327 V N 2.978 122.879 119.914 -0.022 0.000 2.398 327 V HA 0.502 4.622 4.120 0.001 0.000 0.286 327 V C 0.474 176.607 176.094 0.065 0.000 1.026 327 V CA -0.443 61.840 62.300 -0.029 0.000 0.868 327 V CB 1.943 33.687 31.823 -0.131 0.000 0.982 327 V HN 1.047 nan 8.190 nan 0.000 0.443 328 T N 2.581 117.173 114.554 0.063 0.000 2.845 328 T HA 0.738 5.088 4.350 0.001 0.000 0.288 328 T C 0.419 175.096 174.700 -0.037 0.000 0.980 328 T CA -0.039 62.059 62.100 -0.005 0.000 1.071 328 T CB 1.462 70.339 68.868 0.016 0.000 0.941 328 T HN 1.042 nan 8.240 nan 0.000 0.487 329 A N 0.000 122.752 122.820 -0.114 0.000 2.254 329 A HA 0.000 4.320 4.320 0.001 0.000 0.244 329 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 329 A CB 0.000 18.897 19.000 -0.171 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486