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 2fvz_1_C DATA FIRST_RESID 16 DATA SEQUENCE WEECFQAAVQ LALRAGQIIR KALTEEXXXX XXXXXXXXXT ETDHLVEDLI DATA SEQUENCE ISELRERFPS HRFIAEEXXX XXAKcVLTHS PTWIIDPIDG TCNFVHRFPT DATA SEQUENCE VAVSIGFAVR QELEFGVIYH CTEERLYTGR RGRGAFCNGQ RLRVSGETDL DATA SEQUENCE SKALVLTEIG PKRDPATLKL FLSNMERLLH AKAHGVRVIG SSTLALCHLA DATA SEQUENCE SGAADAYYQF GLHcWDLAAA TVIIREAGGI VIDTSGGPLD LMACRVVAAS DATA SEQUENCE TREMAMLIAQ AL 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 16 W HA 0.000 nan 4.660 nan 0.000 0.303 16 W C 0.000 176.551 176.519 0.054 0.000 1.175 16 W CA 0.000 57.392 57.345 0.078 0.000 1.226 16 W CB 0.000 29.512 29.460 0.087 0.000 1.126 17 E N 0.915 121.231 120.200 0.194 0.000 2.086 17 E HA -0.272 4.078 4.350 0.000 0.000 0.205 17 E C 1.750 178.463 176.600 0.190 0.000 1.027 17 E CA 1.921 58.429 56.400 0.180 0.000 0.830 17 E CB -0.076 29.696 29.700 0.120 0.000 0.751 17 E HN 0.520 nan 8.360 nan 0.000 0.456 18 E N -0.342 119.980 120.200 0.203 0.000 2.333 18 E HA -0.147 4.203 4.350 0.000 0.000 0.198 18 E C 1.845 178.658 176.600 0.356 0.000 1.007 18 E CA 0.795 57.348 56.400 0.256 0.000 0.845 18 E CB 0.079 29.951 29.700 0.286 0.000 0.766 18 E HN 0.282 nan 8.360 nan 0.000 0.507 19 C N -0.638 118.827 119.300 0.276 0.000 2.551 19 C HA 0.072 4.532 4.460 0.000 0.000 0.277 19 C C 2.200 177.324 174.990 0.223 0.000 1.349 19 C CA -0.467 58.674 59.018 0.205 0.000 1.750 19 C CB -1.134 26.436 27.740 -0.284 0.000 2.058 19 C HN 0.476 nan 8.230 nan 0.000 0.518 20 F N 1.703 121.487 119.950 -0.277 0.000 2.259 20 F HA -0.135 4.392 4.527 0.000 0.000 0.298 20 F C 2.531 178.169 175.800 -0.270 0.000 1.088 20 F CA 1.357 58.905 58.000 -0.753 0.000 1.358 20 F CB -0.027 38.525 39.000 -0.747 0.000 1.040 20 F HN 0.143 nan 8.300 nan 0.000 0.505 21 Q N 0.302 119.979 119.800 -0.205 0.000 2.250 21 Q HA 0.087 4.427 4.340 0.000 0.000 0.200 21 Q C 2.368 178.309 176.000 -0.098 0.000 0.941 21 Q CA 1.030 56.697 55.803 -0.226 0.000 0.872 21 Q CB -0.638 28.055 28.738 -0.075 0.000 0.965 21 Q HN 0.491 nan 8.270 nan 0.000 0.480 22 A N 0.854 123.706 122.820 0.054 0.000 2.121 22 A HA 0.079 4.399 4.320 0.000 0.000 0.218 22 A C 2.086 179.695 177.584 0.042 0.000 1.154 22 A CA 1.425 53.523 52.037 0.102 0.000 0.679 22 A CB -0.231 18.942 19.000 0.288 0.000 0.795 22 A HN 0.308 nan 8.150 nan 0.000 0.458 23 A N -0.798 122.070 122.820 0.079 0.000 1.871 23 A HA 0.189 4.509 4.320 0.000 0.000 0.211 23 A C 2.068 179.638 177.584 -0.023 0.000 1.207 23 A CA 1.132 53.250 52.037 0.134 0.000 0.620 23 A CB -0.743 18.538 19.000 0.468 0.000 0.860 23 A HN 0.295 nan 8.150 nan 0.000 0.450 24 V N 0.204 120.000 119.914 -0.196 0.000 2.392 24 V HA -0.281 3.839 4.120 0.000 0.000 0.249 24 V C 2.751 178.746 176.094 -0.166 0.000 1.059 24 V CA 2.349 64.512 62.300 -0.229 0.000 1.051 24 V CB -0.712 30.872 31.823 -0.398 0.000 0.658 24 V HN 0.538 nan 8.190 nan 0.000 0.455 25 Q N -0.519 119.197 119.800 -0.141 0.000 2.123 25 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 25 Q C 2.045 177.979 176.000 -0.110 0.000 0.966 25 Q CA 1.468 57.200 55.803 -0.117 0.000 0.845 25 Q CB -0.383 28.305 28.738 -0.084 0.000 0.907 25 Q HN 0.594 nan 8.270 nan 0.000 0.439 26 L N -0.584 120.586 121.223 -0.088 0.000 2.217 26 L HA -0.060 4.280 4.340 0.000 0.000 0.211 26 L C 2.047 178.864 176.870 -0.088 0.000 1.107 26 L CA 0.723 55.515 54.840 -0.080 0.000 0.783 26 L CB -0.442 41.572 42.059 -0.075 0.000 0.919 26 L HN 0.166 nan 8.230 nan 0.000 0.442 27 A N 0.731 123.492 122.820 -0.097 0.000 1.825 27 A HA -0.165 4.155 4.320 0.000 0.000 0.214 27 A C 2.150 179.524 177.584 -0.349 0.000 1.206 27 A CA 1.411 53.370 52.037 -0.130 0.000 0.609 27 A CB -0.872 18.090 19.000 -0.064 0.000 0.851 27 A HN 0.306 nan 8.150 nan 0.000 0.445 28 L N -0.826 120.119 121.223 -0.463 0.000 2.051 28 L HA -0.270 4.070 4.340 0.000 0.000 0.214 28 L C 2.711 179.387 176.870 -0.323 0.000 1.076 28 L CA 2.136 56.630 54.840 -0.576 0.000 0.758 28 L CB -0.669 41.181 42.059 -0.350 0.000 0.890 28 L HN 0.445 nan 8.230 nan 0.000 0.433 29 R N 0.461 120.842 120.500 -0.197 0.000 2.088 29 R HA -0.179 4.161 4.340 0.000 0.000 0.232 29 R C 2.449 178.696 176.300 -0.089 0.000 1.136 29 R CA 1.744 57.774 56.100 -0.116 0.000 0.926 29 R CB -0.571 29.677 30.300 -0.087 0.000 0.837 29 R HN 0.323 nan 8.270 nan 0.000 0.429 30 A N -0.109 122.663 122.820 -0.081 0.000 1.873 30 A HA -0.149 4.171 4.320 0.000 0.000 0.218 30 A C 2.379 179.970 177.584 0.011 0.000 1.193 30 A CA 1.993 54.013 52.037 -0.028 0.000 0.629 30 A CB -1.642 17.350 19.000 -0.013 0.000 0.826 30 A HN 0.627 nan 8.150 nan 0.000 0.447 31 G N -1.824 106.961 108.800 -0.025 0.000 2.535 31 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 31 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 31 G C 1.544 176.530 174.900 0.143 0.000 1.122 31 G CA 0.844 46.026 45.100 0.137 0.000 0.769 31 G HN 0.594 nan 8.290 nan 0.000 0.549 32 Q N -0.429 119.387 119.800 0.027 0.000 2.089 32 Q HA 0.059 4.400 4.340 0.000 0.000 0.195 32 Q C 2.632 178.669 176.000 0.062 0.000 0.963 32 Q CA 0.381 56.212 55.803 0.046 0.000 0.834 32 Q CB -0.057 28.680 28.738 -0.003 0.000 0.906 32 Q HN 0.525 nan 8.270 nan 0.000 0.452 33 I N 0.963 121.562 120.570 0.049 0.000 2.068 33 I HA -0.382 3.788 4.170 0.000 0.000 0.238 33 I C 2.350 178.538 176.117 0.118 0.000 1.046 33 I CA 1.474 62.812 61.300 0.064 0.000 1.306 33 I CB -0.386 37.641 38.000 0.044 0.000 1.023 33 I HN 0.193 nan 8.210 nan 0.000 0.399 34 I N 0.068 120.734 120.570 0.160 0.000 2.118 34 I HA -0.385 3.785 4.170 0.000 0.000 0.241 34 I C 2.809 179.081 176.117 0.258 0.000 1.070 34 I CA 1.695 63.165 61.300 0.283 0.000 1.327 34 I CB -0.451 37.731 38.000 0.304 0.000 1.034 34 I HN 0.265 nan 8.210 nan 0.000 0.405 35 R N 1.557 122.162 120.500 0.175 0.000 2.113 35 R HA -0.274 4.066 4.340 0.000 0.000 0.231 35 R C 2.324 178.653 176.300 0.048 0.000 1.129 35 R CA 2.226 58.385 56.100 0.099 0.000 0.915 35 R CB -0.383 29.979 30.300 0.104 0.000 0.837 35 R HN 0.142 nan 8.270 nan 0.000 0.430 36 K N -0.446 119.988 120.400 0.057 0.000 2.144 36 K HA -0.219 4.102 4.320 0.000 0.000 0.209 36 K C 2.014 178.635 176.600 0.036 0.000 1.047 36 K CA 1.843 58.152 56.287 0.037 0.000 0.927 36 K CB -0.210 32.313 32.500 0.039 0.000 0.716 36 K HN 0.457 nan 8.250 nan 0.000 0.454 37 A N 0.522 123.390 122.820 0.080 0.000 1.929 37 A HA -0.068 4.252 4.320 0.000 0.000 0.216 37 A C 1.976 179.562 177.584 0.004 0.000 1.176 37 A CA 0.889 52.994 52.037 0.113 0.000 0.628 37 A CB -0.337 18.820 19.000 0.261 0.000 0.816 37 A HN 0.222 nan 8.150 nan 0.000 0.444 38 L N -0.697 120.438 121.223 -0.146 0.000 2.265 38 L HA -0.124 4.216 4.340 0.000 0.000 0.215 38 L C 2.536 179.295 176.870 -0.185 0.000 1.117 38 L CA 1.392 55.993 54.840 -0.397 0.000 0.782 38 L CB -0.308 41.493 42.059 -0.430 0.000 0.914 38 L HN 0.327 nan 8.230 nan 0.000 0.441 39 T N -0.557 113.945 114.554 -0.087 0.000 2.962 39 T HA -0.083 4.267 4.350 0.000 0.000 0.270 39 T C 0.862 175.536 174.700 -0.042 0.000 1.088 39 T CA 0.687 62.757 62.100 -0.051 0.000 1.127 39 T CB -0.110 68.746 68.868 -0.021 0.000 0.883 39 T HN 0.432 nan 8.240 nan 0.000 0.493 40 E N 0.525 120.701 120.200 -0.040 0.000 3.218 40 E HA 0.402 4.752 4.350 0.000 0.000 0.265 40 E C -0.181 176.400 176.600 -0.033 0.000 1.393 40 E CA -0.557 55.829 56.400 -0.023 0.000 1.160 40 E CB 0.500 30.200 29.700 -0.000 0.000 1.272 40 E HN 0.064 nan 8.360 nan 0.000 0.720 56 E N 0.966 121.016 120.200 -0.250 0.000 2.478 56 E HA -0.014 4.336 4.350 0.000 0.000 0.198 56 E C 1.231 177.732 176.600 -0.165 0.000 1.046 56 E CA 1.356 57.589 56.400 -0.278 0.000 0.870 56 E CB -0.146 29.447 29.700 -0.179 0.000 0.818 56 E HN 0.324 nan 8.360 nan 0.000 0.527 57 T N 1.279 115.745 114.554 -0.147 0.000 2.894 57 T HA -0.161 4.189 4.350 0.000 0.000 0.258 57 T C 1.477 176.117 174.700 -0.101 0.000 1.043 57 T CA 1.093 63.124 62.100 -0.114 0.000 1.141 57 T CB -0.277 68.487 68.868 -0.173 0.000 0.873 57 T HN 0.345 nan 8.240 nan 0.000 0.449 58 D N 1.329 121.659 120.400 -0.116 0.000 2.087 58 D HA -0.214 4.426 4.640 0.000 0.000 0.192 58 D C 1.752 178.085 176.300 0.055 0.000 0.993 58 D CA 1.485 55.460 54.000 -0.042 0.000 0.828 58 D CB -0.362 40.433 40.800 -0.008 0.000 0.968 58 D HN 0.596 nan 8.370 nan 0.000 0.448 59 H N 0.461 119.464 119.070 -0.112 0.000 2.289 59 H HA -0.141 4.415 4.556 0.000 0.000 0.296 59 H C 2.654 177.928 175.328 -0.089 0.000 1.091 59 H CA 0.840 56.828 56.048 -0.099 0.000 1.274 59 H CB -0.149 29.563 29.762 -0.084 0.000 1.364 59 H HN 0.175 nan 8.280 nan 0.000 0.490 60 L N 0.462 121.722 121.223 0.063 0.000 1.963 60 L HA -0.246 4.094 4.340 0.000 0.000 0.220 60 L C 2.624 179.484 176.870 -0.016 0.000 1.076 60 L CA 1.382 56.226 54.840 0.006 0.000 0.772 60 L CB -0.333 41.721 42.059 -0.008 0.000 0.892 60 L HN 0.134 nan 8.230 nan 0.000 0.435 61 V N -0.552 119.349 119.914 -0.021 0.000 2.626 61 V HA -0.269 3.851 4.120 0.000 0.000 0.252 61 V C 2.312 178.377 176.094 -0.049 0.000 1.067 61 V CA 1.897 64.180 62.300 -0.029 0.000 1.081 61 V CB -0.582 31.230 31.823 -0.019 0.000 0.686 61 V HN 0.545 nan 8.190 nan 0.000 0.468 62 E N 0.417 120.580 120.200 -0.062 0.000 2.046 62 E HA -0.221 4.129 4.350 0.000 0.000 0.190 62 E C 1.842 178.370 176.600 -0.120 0.000 0.982 62 E CA 1.486 57.825 56.400 -0.102 0.000 0.800 62 E CB -0.120 29.497 29.700 -0.140 0.000 0.756 62 E HN 0.561 nan 8.360 nan 0.000 0.449 63 D N 1.214 121.554 120.400 -0.100 0.000 2.092 63 D HA -0.190 4.450 4.640 0.000 0.000 0.193 63 D C 2.010 178.248 176.300 -0.103 0.000 0.994 63 D CA 0.860 54.796 54.000 -0.107 0.000 0.828 63 D CB -0.462 40.296 40.800 -0.071 0.000 0.963 63 D HN 0.226 nan 8.370 nan 0.000 0.450 64 L N 1.007 122.184 121.223 -0.077 0.000 2.189 64 L HA -0.157 4.183 4.340 0.000 0.000 0.214 64 L C 1.933 178.749 176.870 -0.089 0.000 1.097 64 L CA 1.188 55.985 54.840 -0.072 0.000 0.764 64 L CB -0.266 41.761 42.059 -0.053 0.000 0.900 64 L HN 0.054 nan 8.230 nan 0.000 0.436 65 I N -0.922 119.585 120.570 -0.105 0.000 2.499 65 I HA -0.216 3.955 4.170 0.000 0.000 0.243 65 I C 2.483 178.493 176.117 -0.178 0.000 1.085 65 I CA 0.560 61.785 61.300 -0.126 0.000 1.422 65 I CB -0.120 37.822 38.000 -0.097 0.000 1.165 65 I HN 0.075 nan 8.210 nan 0.000 0.440 66 I N 0.809 121.246 120.570 -0.222 0.000 2.163 66 I HA -0.283 3.887 4.170 0.000 0.000 0.240 66 I C 2.918 178.836 176.117 -0.333 0.000 1.081 66 I CA 1.672 62.731 61.300 -0.402 0.000 1.353 66 I CB -0.677 36.986 38.000 -0.561 0.000 1.054 66 I HN 0.303 nan 8.210 nan 0.000 0.407 67 S N 1.226 116.785 115.700 -0.235 0.000 2.369 67 S HA -0.343 4.127 4.470 0.000 0.000 0.225 67 S C 2.013 176.552 174.600 -0.102 0.000 1.043 67 S CA 2.365 60.471 58.200 -0.156 0.000 1.074 67 S CB -0.553 62.577 63.200 -0.117 0.000 0.962 67 S HN 0.563 nan 8.310 nan 0.000 0.433 68 E N -0.018 120.127 120.200 -0.090 0.000 2.265 68 E HA -0.061 4.289 4.350 0.000 0.000 0.196 68 E C 2.018 178.612 176.600 -0.010 0.000 0.996 68 E CA 1.030 57.398 56.400 -0.054 0.000 0.832 68 E CB -0.205 29.462 29.700 -0.057 0.000 0.756 68 E HN 0.672 nan 8.360 nan 0.000 0.491 69 L N -0.280 120.927 121.223 -0.027 0.000 2.202 69 L HA 0.064 4.404 4.340 0.000 0.000 0.205 69 L C 2.649 179.714 176.870 0.325 0.000 1.083 69 L CA 0.427 55.328 54.840 0.101 0.000 0.790 69 L CB -0.088 41.896 42.059 -0.125 0.000 0.942 69 L HN 0.042 nan 8.230 nan 0.000 0.452 70 R N -0.310 120.288 120.500 0.162 0.000 2.148 70 R HA -0.140 4.200 4.340 0.000 0.000 0.223 70 R C 2.086 178.443 176.300 0.096 0.000 1.088 70 R CA 0.738 56.951 56.100 0.189 0.000 0.985 70 R CB -0.066 30.251 30.300 0.029 0.000 0.880 70 R HN 0.321 nan 8.270 nan 0.000 0.451 71 E N 0.970 121.187 120.200 0.028 0.000 2.110 71 E HA -0.222 4.128 4.350 0.000 0.000 0.193 71 E C 1.729 178.287 176.600 -0.071 0.000 0.988 71 E CA 1.308 57.696 56.400 -0.020 0.000 0.804 71 E CB 0.169 29.846 29.700 -0.038 0.000 0.745 71 E HN 0.129 nan 8.360 nan 0.000 0.458 72 R N -1.488 118.955 120.500 -0.095 0.000 2.156 72 R HA 0.090 4.430 4.340 0.000 0.000 0.207 72 R C -0.072 175.789 176.300 -0.731 0.000 1.040 72 R CA 0.434 56.277 56.100 -0.429 0.000 1.013 72 R CB 0.440 30.435 30.300 -0.509 0.000 0.931 72 R HN -0.036 nan 8.270 nan 0.000 0.465 73 F N -0.314 119.638 119.950 0.004 0.000 2.810 73 F HA 0.383 4.910 4.527 0.000 0.000 0.373 73 F C -2.035 173.749 175.800 -0.026 0.000 1.174 73 F CA -2.480 55.433 58.000 -0.144 0.000 1.141 73 F CB 2.003 40.754 39.000 -0.415 0.000 1.420 73 F HN -0.130 nan 8.300 nan 0.000 0.518 74 P HA -0.064 nan 4.420 nan 0.000 0.227 74 P C 1.588 179.015 177.300 0.211 0.000 1.161 74 P CA 0.895 64.096 63.100 0.168 0.000 0.788 74 P CB 0.433 32.191 31.700 0.097 0.000 0.822 75 S N -1.332 114.492 115.700 0.207 0.000 2.650 75 S HA 0.011 4.481 4.470 0.000 0.000 0.219 75 S C 0.412 175.287 174.600 0.457 0.000 0.960 75 S CA -0.249 58.125 58.200 0.290 0.000 0.925 75 S CB -1.070 62.308 63.200 0.296 0.000 0.775 75 S HN 0.234 nan 8.310 nan 0.000 0.525 76 H N 1.268 120.498 119.070 0.267 0.000 2.499 76 H HA 0.532 5.088 4.556 0.000 0.000 0.340 76 H C 0.057 175.413 175.328 0.047 0.000 1.148 76 H CA -1.519 54.618 56.048 0.147 0.000 1.215 76 H CB 0.861 30.762 29.762 0.231 0.000 1.529 76 H HN 0.158 nan 8.280 nan 0.000 0.510 77 R N 1.576 122.085 120.500 0.014 0.000 2.705 77 R HA 0.451 4.791 4.340 0.000 0.000 0.246 77 R C -1.121 175.034 176.300 -0.241 0.000 1.142 77 R CA -0.813 55.303 56.100 0.026 0.000 1.114 77 R CB 0.502 30.828 30.300 0.044 0.000 1.256 77 R HN 0.425 nan 8.270 nan 0.000 0.536 78 F N 0.045 120.083 119.950 0.147 0.000 2.585 78 F HA 0.450 4.977 4.527 0.000 0.000 0.319 78 F C -0.238 175.623 175.800 0.102 0.000 1.165 78 F CA -0.629 57.462 58.000 0.152 0.000 0.949 78 F CB 1.522 40.599 39.000 0.128 0.000 1.218 78 F HN 0.176 nan 8.300 nan 0.000 0.453 79 I N 3.689 124.409 120.570 0.251 0.000 2.330 79 I HA 0.788 4.958 4.170 0.000 0.000 0.289 79 I C -0.239 176.036 176.117 0.263 0.000 1.001 79 I CA -0.318 61.127 61.300 0.242 0.000 1.193 79 I CB 1.209 39.336 38.000 0.212 0.000 1.345 79 I HN 0.689 nan 8.210 nan 0.000 0.461 80 A N 4.405 127.296 122.820 0.118 0.000 2.605 80 A HA 0.342 4.662 4.320 0.000 0.000 0.294 80 A C 0.463 177.595 177.584 -0.753 0.000 1.062 80 A CA -0.608 51.248 52.037 -0.301 0.000 0.682 80 A CB 1.219 20.096 19.000 -0.204 0.000 1.278 80 A HN 0.796 nan 8.150 nan 0.000 0.410 81 E N 0.482 119.618 120.200 -1.774 0.000 2.219 81 E HA -0.143 4.207 4.350 0.000 0.000 0.198 81 E C 0.440 176.721 176.600 -0.531 0.000 0.998 81 E CA 1.997 57.604 56.400 -1.322 0.000 0.818 81 E CB 0.139 29.140 29.700 -1.165 0.000 0.741 81 E HN 0.573 nan 8.360 nan 0.000 0.477 89 K N -1.300 119.158 120.400 0.097 0.000 2.736 89 K HA 0.536 4.856 4.320 0.000 0.000 0.290 89 K C -1.469 175.178 176.600 0.078 0.000 1.033 89 K CA -0.776 55.551 56.287 0.067 0.000 0.852 89 K CB 0.944 33.470 32.500 0.043 0.000 1.494 89 K HN 0.777 nan 8.250 nan 0.000 0.378 90 c N 2.244 120.860 118.600 0.027 0.000 2.203 90 c HA 0.335 4.905 4.570 0.000 0.000 0.413 90 c C -0.119 173.973 174.090 0.003 0.000 1.054 90 c CA -0.464 55.879 56.329 0.022 0.000 1.496 90 c CB -0.522 41.959 42.510 -0.048 0.000 1.573 90 c HN 0.387 nan 8.230 nan 0.000 0.498 91 V N 4.471 124.397 119.914 0.020 0.000 2.372 91 V HA 0.189 4.309 4.120 0.000 0.000 0.261 91 V C 0.082 176.165 176.094 -0.019 0.000 1.055 91 V CA -0.048 62.253 62.300 0.001 0.000 0.930 91 V CB 0.867 32.700 31.823 0.017 0.000 1.031 91 V HN 0.569 nan 8.190 nan 0.000 0.479 92 L N 7.369 128.560 121.223 -0.054 0.000 2.275 92 L HA 0.594 4.934 4.340 0.000 0.000 0.288 92 L C 0.746 177.551 176.870 -0.109 0.000 1.046 92 L CA 0.602 55.380 54.840 -0.103 0.000 0.805 92 L CB 1.588 43.559 42.059 -0.148 0.000 1.193 92 L HN 0.807 nan 8.230 nan 0.000 0.426 93 T N 0.470 114.959 114.554 -0.108 0.000 2.920 93 T HA 0.292 4.642 4.350 0.000 0.000 0.292 93 T C 0.810 175.424 174.700 -0.144 0.000 1.093 93 T CA 0.107 62.177 62.100 -0.051 0.000 0.944 93 T CB 0.408 69.275 68.868 -0.002 0.000 1.605 93 T HN 0.645 nan 8.240 nan 0.000 0.590 94 H N -0.537 118.468 119.070 -0.108 0.000 2.654 94 H HA 0.381 4.937 4.556 0.000 0.000 0.264 94 H C 1.127 176.366 175.328 -0.149 0.000 0.954 94 H CA 0.353 56.327 56.048 -0.122 0.000 1.199 94 H CB 0.026 29.744 29.762 -0.073 0.000 1.446 94 H HN 0.585 nan 8.280 nan 0.000 0.516 95 S N 1.580 117.264 115.700 -0.027 0.000 2.589 95 S HA 0.145 4.615 4.470 0.000 0.000 0.265 95 S C -2.470 171.961 174.600 -0.281 0.000 1.342 95 S CA -1.337 56.815 58.200 -0.080 0.000 1.005 95 S CB 0.621 63.810 63.200 -0.020 0.000 0.909 95 S HN 0.036 nan 8.310 nan 0.000 0.555 96 P HA 0.309 nan 4.420 nan 0.000 0.271 96 P C -0.807 176.067 177.300 -0.709 0.000 1.216 96 P CA -0.058 62.562 63.100 -0.801 0.000 0.776 96 P CB 0.419 31.549 31.700 -0.950 0.000 0.881 97 T N 2.650 116.594 114.554 -1.016 0.000 3.109 97 T HA 0.249 4.599 4.350 0.000 0.000 0.311 97 T C -1.283 172.998 174.700 -0.698 0.000 1.011 97 T CA -0.332 61.371 62.100 -0.662 0.000 1.026 97 T CB 0.342 68.931 68.868 -0.465 0.000 1.047 97 T HN 0.209 nan 8.240 nan 0.000 0.448 98 W N 3.525 124.567 121.300 -0.431 0.000 2.335 98 W HA 0.583 5.243 4.660 0.000 0.000 0.306 98 W C -0.169 176.318 176.519 -0.052 0.000 1.216 98 W CA -0.795 56.442 57.345 -0.180 0.000 1.237 98 W CB 0.184 29.581 29.460 -0.105 0.000 1.243 98 W HN 0.456 nan 8.180 nan 0.000 0.493 99 I N 5.627 126.295 120.570 0.164 0.000 2.330 99 I HA 0.342 4.512 4.170 0.000 0.000 0.286 99 I C -0.243 176.035 176.117 0.267 0.000 1.025 99 I CA -0.356 61.063 61.300 0.198 0.000 1.197 99 I CB 0.294 38.353 38.000 0.098 0.000 1.358 99 I HN 0.232 nan 8.210 nan 0.000 0.467 100 I N 5.167 125.901 120.570 0.274 0.000 2.545 100 I HA 0.343 4.513 4.170 0.000 0.000 0.292 100 I C -0.942 175.236 176.117 0.102 0.000 1.040 100 I CA -0.434 60.994 61.300 0.214 0.000 1.068 100 I CB 2.143 40.265 38.000 0.204 0.000 1.251 100 I HN 0.413 nan 8.210 nan 0.000 0.424 101 D N 7.739 128.206 120.400 0.110 0.000 2.453 101 D HA 0.349 4.989 4.640 0.000 0.000 0.238 101 D C -2.009 174.304 176.300 0.022 0.000 1.088 101 D CA -2.097 51.926 54.000 0.038 0.000 0.854 101 D CB 2.314 43.212 40.800 0.163 0.000 1.076 101 D HN 0.069 nan 8.370 nan 0.000 0.533 102 P HA -0.028 nan 4.420 nan 0.000 0.210 102 P C 0.045 177.345 177.300 0.001 0.000 1.185 102 P CA 1.170 64.249 63.100 -0.035 0.000 0.924 102 P CB 0.350 31.999 31.700 -0.085 0.000 0.786 103 I N -1.270 119.290 120.570 -0.018 0.000 2.521 103 I HA 0.230 4.400 4.170 0.000 0.000 0.277 103 I C -0.372 175.770 176.117 0.040 0.000 1.054 103 I CA -0.853 60.452 61.300 0.007 0.000 1.117 103 I CB 1.205 39.152 38.000 -0.089 0.000 1.217 103 I HN -0.173 nan 8.210 nan 0.000 0.469 104 D N 4.605 125.054 120.400 0.081 0.000 2.382 104 D HA 0.451 5.091 4.640 0.000 0.000 0.245 104 D C 0.883 177.246 176.300 0.104 0.000 1.120 104 D CA 0.962 55.021 54.000 0.099 0.000 0.890 104 D CB 1.098 41.957 40.800 0.098 0.000 1.201 104 D HN 0.803 nan 8.370 nan 0.000 0.433 105 G N 2.218 111.087 108.800 0.116 0.000 2.427 105 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 105 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 105 G C 1.085 176.093 174.900 0.179 0.000 1.086 105 G CA 0.225 45.412 45.100 0.146 0.000 0.818 105 G HN 0.558 nan 8.290 nan 0.000 0.490 106 T N -0.376 114.260 114.554 0.135 0.000 2.570 106 T HA -0.306 4.045 4.350 0.000 0.000 0.266 106 T C 2.619 177.435 174.700 0.193 0.000 1.071 106 T CA 2.409 64.582 62.100 0.121 0.000 1.172 106 T CB -0.441 68.481 68.868 0.090 0.000 0.864 106 T HN 0.908 nan 8.240 nan 0.000 0.421 107 C N 1.746 121.155 119.300 0.181 0.000 2.446 107 C HA -0.076 4.384 4.460 0.000 0.000 0.277 107 C C 2.697 177.885 174.990 0.329 0.000 1.275 107 C CA 0.823 59.986 59.018 0.241 0.000 1.727 107 C CB -1.624 26.199 27.740 0.139 0.000 2.010 107 C HN 0.520 nan 8.230 nan 0.000 0.486 108 N N 0.330 119.186 118.700 0.259 0.000 2.036 108 N HA -0.180 4.560 4.740 0.000 0.000 0.195 108 N C 1.488 177.204 175.510 0.343 0.000 1.037 108 N CA 1.856 55.100 53.050 0.324 0.000 0.855 108 N CB -1.004 37.685 38.487 0.337 0.000 1.033 108 N HN 0.657 nan 8.380 nan 0.000 0.423 109 F N 1.573 121.626 119.950 0.172 0.000 2.043 109 F HA -0.287 4.240 4.527 0.000 0.000 0.297 109 F C 2.412 178.282 175.800 0.118 0.000 1.118 109 F CA 1.995 60.071 58.000 0.128 0.000 1.202 109 F CB -0.506 38.550 39.000 0.093 0.000 0.965 109 F HN -0.021 nan 8.300 nan 0.000 0.482 110 V N -0.998 119.155 119.914 0.399 0.000 2.407 110 V HA -0.272 3.849 4.120 0.000 0.000 0.248 110 V C 1.994 178.109 176.094 0.035 0.000 1.055 110 V CA 2.320 64.746 62.300 0.209 0.000 1.049 110 V CB -1.000 30.895 31.823 0.120 0.000 0.662 110 V HN 0.511 nan 8.190 nan 0.000 0.455 111 H N 0.057 119.193 119.070 0.110 0.000 2.547 111 H HA 0.232 4.788 4.556 0.000 0.000 0.266 111 H C 1.004 176.386 175.328 0.090 0.000 0.988 111 H CA 0.496 56.598 56.048 0.090 0.000 1.147 111 H CB 0.262 30.078 29.762 0.089 0.000 1.365 111 H HN 0.322 nan 8.280 nan 0.000 0.589 112 R N -1.123 119.457 120.500 0.134 0.000 3.989 112 R HA -0.184 4.156 4.340 0.000 0.000 0.377 112 R C -0.513 175.862 176.300 0.125 0.000 1.158 112 R CA 0.149 56.271 56.100 0.036 0.000 1.035 112 R CB -3.036 27.267 30.300 0.005 0.000 1.557 112 R HN 0.203 nan 8.270 nan 0.000 0.551 113 F N 3.872 123.863 119.950 0.069 0.000 2.519 113 F HA 0.180 4.707 4.527 0.001 0.000 0.375 113 F C -1.211 174.626 175.800 0.062 0.000 1.084 113 F CA -2.118 55.919 58.000 0.062 0.000 1.147 113 F CB 0.640 39.677 39.000 0.061 0.000 1.088 113 F HN -0.100 nan 8.300 nan 0.000 0.555 114 P HA 0.071 nan 4.420 nan 0.000 0.241 114 P C -1.006 176.266 177.300 -0.046 0.000 1.760 114 P CA 0.047 63.069 63.100 -0.131 0.000 1.081 114 P CB -0.090 31.506 31.700 -0.173 0.000 1.975 115 T N 0.910 115.503 114.554 0.066 0.000 3.523 115 T HA 0.257 4.608 4.350 0.000 0.000 0.265 115 T C -0.415 174.298 174.700 0.021 0.000 0.986 115 T CA -0.228 61.907 62.100 0.059 0.000 1.616 115 T CB 0.347 69.307 68.868 0.155 0.000 0.803 115 T HN -0.062 nan 8.240 nan 0.000 0.603 116 V N 0.955 120.849 119.914 -0.034 0.000 2.925 116 V HA 1.020 5.140 4.120 0.000 0.000 0.311 116 V C -0.469 175.624 176.094 -0.001 0.000 1.104 116 V CA -0.919 61.416 62.300 0.060 0.000 0.954 116 V CB 2.031 33.991 31.823 0.229 0.000 1.022 116 V HN 0.833 nan 8.190 nan 0.000 0.427 117 A N 2.501 125.351 122.820 0.050 0.000 2.594 117 A HA 0.942 5.262 4.320 0.000 0.000 0.291 117 A C -1.336 176.329 177.584 0.135 0.000 1.105 117 A CA -0.642 51.440 52.037 0.075 0.000 0.694 117 A CB 2.102 21.103 19.000 0.001 0.000 1.291 117 A HN 0.944 nan 8.150 nan 0.000 0.410 118 V N 0.575 120.602 119.914 0.189 0.000 2.398 118 V HA 0.725 4.845 4.120 0.000 0.000 0.286 118 V C 0.338 176.540 176.094 0.180 0.000 1.026 118 V CA -0.512 61.890 62.300 0.170 0.000 0.868 118 V CB 1.218 33.143 31.823 0.171 0.000 0.982 118 V HN 0.868 nan 8.190 nan 0.000 0.443 119 S N 5.151 120.947 115.700 0.160 0.000 2.478 119 S HA 0.814 5.284 4.470 0.000 0.000 0.312 119 S C -0.824 173.901 174.600 0.208 0.000 1.094 119 S CA -0.511 57.797 58.200 0.180 0.000 1.081 119 S CB 0.557 63.854 63.200 0.163 0.000 1.007 119 S HN 0.601 nan 8.310 nan 0.000 0.475 120 I N 4.123 124.846 120.570 0.254 0.000 2.497 120 I HA 0.453 4.623 4.170 0.000 0.000 0.284 120 I C 0.518 176.841 176.117 0.343 0.000 1.060 120 I CA -0.683 60.816 61.300 0.332 0.000 1.071 120 I CB 1.833 40.069 38.000 0.394 0.000 1.216 120 I HN 0.701 nan 8.210 nan 0.000 0.442 121 G N 4.456 113.392 108.800 0.227 0.000 2.471 121 G HA2 0.728 4.688 3.960 0.000 0.000 0.332 121 G HA3 0.728 4.688 3.960 0.000 0.000 0.332 121 G C -1.672 173.100 174.900 -0.213 0.000 1.176 121 G CA -0.491 44.623 45.100 0.023 0.000 0.949 121 G HN 0.444 nan 8.290 nan 0.000 0.488 122 F N 1.031 120.449 119.950 -0.887 0.000 2.730 122 F HA 0.637 5.164 4.527 0.000 0.000 0.335 122 F C -0.119 175.065 175.800 -1.027 0.000 1.212 122 F CA -0.854 56.379 58.000 -1.279 0.000 1.016 122 F CB 1.273 38.941 39.000 -2.220 0.000 1.290 122 F HN 0.706 nan 8.300 nan 0.000 0.495 123 A N 5.030 127.076 122.820 -1.290 0.000 2.312 123 A HA 0.844 5.164 4.320 0.000 0.000 0.326 123 A C -1.260 175.518 177.584 -1.343 0.000 1.172 123 A CA -0.499 50.913 52.037 -1.042 0.000 0.821 123 A CB 1.220 19.837 19.000 -0.639 0.000 1.166 123 A HN 1.026 nan 8.150 nan 0.000 0.493 124 V N -0.043 119.279 119.914 -0.988 0.000 2.656 124 V HA 0.846 4.967 4.120 0.000 0.000 0.307 124 V C 0.273 176.101 176.094 -0.442 0.000 1.051 124 V CA -0.965 60.846 62.300 -0.815 0.000 0.893 124 V CB 1.147 32.453 31.823 -0.861 0.000 0.999 124 V HN 1.125 nan 8.190 nan 0.000 0.426 125 R N 1.909 122.224 120.500 -0.308 0.000 3.532 125 R HA -0.204 4.136 4.340 0.000 0.000 0.284 125 R C 0.640 176.711 176.300 -0.382 0.000 1.140 125 R CA 1.270 57.271 56.100 -0.166 0.000 0.768 125 R CB -2.121 28.141 30.300 -0.063 0.000 1.252 125 R HN 1.364 nan 8.270 nan 0.000 0.454 126 Q N -1.171 118.321 119.800 -0.514 0.000 2.481 126 Q HA -0.268 4.072 4.340 0.000 0.000 0.272 126 Q C -1.030 174.736 176.000 -0.390 0.000 1.157 126 Q CA 2.024 57.491 55.803 -0.559 0.000 0.935 126 Q CB -0.591 27.586 28.738 -0.934 0.000 1.338 126 Q HN 0.626 nan 8.270 nan 0.000 0.494 127 E N -0.413 119.568 120.200 -0.365 0.000 2.331 127 E HA 0.523 4.873 4.350 0.000 0.000 0.275 127 E C -1.066 175.325 176.600 -0.349 0.000 0.895 127 E CA -0.750 55.474 56.400 -0.294 0.000 0.753 127 E CB 1.101 30.667 29.700 -0.224 0.000 1.216 127 E HN 0.316 nan 8.360 nan 0.000 0.434 128 L N 3.220 124.273 121.223 -0.283 0.000 2.367 128 L HA 0.325 4.665 4.340 0.000 0.000 0.275 128 L C 0.825 177.534 176.870 -0.268 0.000 1.129 128 L CA -0.022 54.633 54.840 -0.308 0.000 0.839 128 L CB 0.892 42.821 42.059 -0.216 0.000 1.133 128 L HN 0.694 nan 8.230 nan 0.000 0.453 129 E N 2.674 122.668 120.200 -0.343 0.000 2.306 129 E HA 0.140 4.490 4.350 0.000 0.000 0.201 129 E C -0.326 176.273 176.600 -0.002 0.000 0.874 129 E CA 0.357 56.636 56.400 -0.201 0.000 0.972 129 E CB 0.520 30.044 29.700 -0.293 0.000 0.957 129 E HN 0.447 nan 8.360 nan 0.000 0.492 130 F N -2.357 117.577 119.950 -0.027 0.000 2.869 130 F HA 0.862 5.389 4.527 0.000 0.000 0.325 130 F C -0.220 175.630 175.800 0.083 0.000 1.184 130 F CA -0.946 57.070 58.000 0.026 0.000 0.951 130 F CB 0.997 40.026 39.000 0.048 0.000 1.421 130 F HN -0.126 nan 8.300 nan 0.000 0.501 131 G N 0.149 109.278 108.800 0.549 0.000 2.728 131 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 131 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 131 G C -2.596 172.578 174.900 0.457 0.000 1.398 131 G CA -0.799 44.541 45.100 0.401 0.000 1.183 131 G HN 0.831 nan 8.290 nan 0.000 0.578 132 V N 3.461 123.633 119.914 0.430 0.000 2.409 132 V HA 0.513 4.633 4.120 0.000 0.000 0.290 132 V C -0.213 176.064 176.094 0.305 0.000 1.017 132 V CA -0.577 61.939 62.300 0.361 0.000 0.841 132 V CB 1.214 33.222 31.823 0.309 0.000 1.003 132 V HN 0.682 nan 8.190 nan 0.000 0.426 133 I N 4.788 125.551 120.570 0.321 0.000 2.406 133 I HA 0.456 4.626 4.170 0.000 0.000 0.290 133 I C -1.278 175.076 176.117 0.395 0.000 0.999 133 I CA -0.811 60.675 61.300 0.310 0.000 1.124 133 I CB 2.016 40.154 38.000 0.229 0.000 1.289 133 I HN 0.575 nan 8.210 nan 0.000 0.441 134 Y N 5.768 126.182 120.300 0.191 0.000 2.345 134 Y HA 0.324 4.874 4.550 -0.000 0.000 0.331 134 Y C -0.033 175.984 175.900 0.195 0.000 0.959 134 Y CA -0.687 57.513 58.100 0.166 0.000 1.204 134 Y CB 0.535 39.061 38.460 0.110 0.000 1.135 134 Y HN 0.469 nan 8.280 nan 0.000 0.477 135 H N 6.017 124.908 119.070 -0.298 0.000 3.015 135 H HA 0.131 4.687 4.556 0.001 0.000 0.268 135 H C 0.450 175.497 175.328 -0.468 0.000 1.113 135 H CA -0.118 55.778 56.048 -0.253 0.000 1.479 135 H CB 0.393 30.069 29.762 -0.143 0.000 1.493 135 H HN 0.989 nan 8.280 nan 0.000 0.486 136 C N 2.671 122.063 119.300 0.153 0.000 2.446 136 C HA -0.071 4.389 4.460 0.000 0.000 0.279 136 C C 2.601 177.656 174.990 0.108 0.000 1.366 136 C CA 1.046 60.168 59.018 0.174 0.000 1.763 136 C CB -0.585 27.321 27.740 0.278 0.000 1.929 136 C HN 0.794 nan 8.230 nan 0.000 0.509 137 T N 0.521 115.153 114.554 0.131 0.000 2.978 137 T HA -0.047 4.303 4.350 0.000 0.000 0.262 137 T C 1.591 176.178 174.700 -0.188 0.000 1.063 137 T CA 1.086 63.174 62.100 -0.021 0.000 1.140 137 T CB -0.139 68.738 68.868 0.014 0.000 0.886 137 T HN 0.647 nan 8.240 nan 0.000 0.470 138 E N 0.571 120.524 120.200 -0.412 0.000 2.498 138 E HA 0.104 4.454 4.350 0.000 0.000 0.203 138 E C -0.071 176.341 176.600 -0.313 0.000 1.013 138 E CA 0.073 56.228 56.400 -0.409 0.000 0.927 138 E CB 0.187 29.522 29.700 -0.609 0.000 1.012 138 E HN 0.573 nan 8.360 nan 0.000 0.482 139 E N 1.537 121.515 120.200 -0.369 0.000 2.360 139 E HA -0.237 4.113 4.350 0.000 0.000 0.238 139 E C -0.512 175.872 176.600 -0.359 0.000 1.186 139 E CA 0.443 56.616 56.400 -0.378 0.000 0.719 139 E CB -1.598 28.120 29.700 0.030 0.000 1.236 139 E HN 0.233 nan 8.360 nan 0.000 0.386 140 R N 0.732 120.941 120.500 -0.486 0.000 2.254 140 R HA 0.420 4.760 4.340 0.000 0.000 0.318 140 R C -0.054 176.001 176.300 -0.408 0.000 1.031 140 R CA -0.546 55.311 56.100 -0.405 0.000 0.905 140 R CB 0.981 31.022 30.300 -0.432 0.000 1.050 140 R HN 0.146 nan 8.270 nan 0.000 0.456 141 L N 5.014 126.105 121.223 -0.220 0.000 2.262 141 L HA 0.343 4.683 4.340 0.000 0.000 0.288 141 L C -1.060 175.730 176.870 -0.134 0.000 1.035 141 L CA -0.737 54.103 54.840 -0.000 0.000 0.820 141 L CB 0.484 42.630 42.059 0.145 0.000 1.204 141 L HN 0.577 nan 8.230 nan 0.000 0.424 142 Y N 2.412 122.807 120.300 0.158 0.000 2.326 142 Y HA 0.401 4.951 4.550 0.000 0.000 0.337 142 Y C 0.885 176.910 175.900 0.208 0.000 1.023 142 Y CA -0.486 57.706 58.100 0.154 0.000 1.143 142 Y CB 1.627 40.144 38.460 0.095 0.000 1.183 142 Y HN 0.523 nan 8.280 nan 0.000 0.485 143 T N -0.017 114.772 114.554 0.392 0.000 2.858 143 T HA 0.971 5.321 4.350 0.000 0.000 0.285 143 T C -0.262 174.652 174.700 0.357 0.000 1.052 143 T CA -0.758 61.596 62.100 0.423 0.000 1.009 143 T CB 2.085 71.272 68.868 0.532 0.000 1.241 143 T HN 0.993 nan 8.240 nan 0.000 0.542 144 G N 0.828 109.822 108.800 0.322 0.000 2.503 144 G HA2 0.544 4.504 3.960 0.000 0.000 0.305 144 G HA3 0.544 4.504 3.960 0.000 0.000 0.305 144 G C -1.734 173.229 174.900 0.106 0.000 1.575 144 G CA -1.053 44.157 45.100 0.183 0.000 0.890 144 G HN 0.758 nan 8.290 nan 0.000 0.612 145 R N 1.353 121.860 120.500 0.011 0.000 2.686 145 R HA 0.527 4.868 4.340 0.000 0.000 0.286 145 R C -0.093 176.216 176.300 0.015 0.000 0.969 145 R CA -1.217 54.869 56.100 -0.023 0.000 0.898 145 R CB 2.334 32.508 30.300 -0.210 0.000 1.183 145 R HN 0.699 nan 8.270 nan 0.000 0.456 146 R N 0.963 121.483 120.500 0.033 0.000 2.513 146 R HA 0.031 4.371 4.340 0.000 0.000 0.333 146 R C 0.486 176.796 176.300 0.017 0.000 0.925 146 R CA 1.666 57.775 56.100 0.015 0.000 1.072 146 R CB -0.356 29.949 30.300 0.008 0.000 0.914 146 R HN 0.957 nan 8.270 nan 0.000 0.408 147 G N 4.099 112.905 108.800 0.010 0.000 2.272 147 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 147 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 147 G C 0.380 175.292 174.900 0.020 0.000 1.067 147 G CA 0.481 45.589 45.100 0.012 0.000 0.902 147 G HN 0.781 nan 8.290 nan 0.000 0.500 148 R N -1.129 119.385 120.500 0.023 0.000 2.532 148 R HA 0.431 4.771 4.340 0.000 0.000 0.312 148 R C 1.012 177.372 176.300 0.100 0.000 0.923 148 R CA 0.408 56.538 56.100 0.050 0.000 1.115 148 R CB 1.084 31.395 30.300 0.019 0.000 1.703 148 R HN 1.731 nan 8.270 nan 0.000 0.498 149 G N 1.065 109.884 108.800 0.032 0.000 2.619 149 G HA2 0.081 4.042 3.960 0.000 0.000 0.686 149 G HA3 0.081 4.042 3.960 0.000 0.000 0.686 149 G C -1.184 173.653 174.900 -0.105 0.000 1.256 149 G CA -0.494 44.560 45.100 -0.076 0.000 0.826 149 G HN 0.271 nan 8.290 nan 0.000 0.619 150 A N 0.040 122.678 122.820 -0.303 0.000 2.330 150 A HA 0.955 5.275 4.320 0.000 0.000 0.327 150 A C -0.817 176.507 177.584 -0.433 0.000 1.155 150 A CA -0.469 51.464 52.037 -0.174 0.000 0.803 150 A CB 0.905 19.866 19.000 -0.065 0.000 1.208 150 A HN 1.374 nan 8.150 nan 0.000 0.477 151 F N 0.610 120.640 119.950 0.134 0.000 2.569 151 F HA 0.523 5.050 4.527 -0.000 0.000 0.312 151 F C -0.020 175.855 175.800 0.124 0.000 1.109 151 F CA -0.538 57.532 58.000 0.116 0.000 0.919 151 F CB 2.216 41.276 39.000 0.099 0.000 1.211 151 F HN 0.661 nan 8.300 nan 0.000 0.446 152 C N 4.870 124.312 119.300 0.237 0.000 2.301 152 C HA 0.498 4.958 4.460 0.000 0.000 0.323 152 C C -0.163 174.831 174.990 0.006 0.000 1.265 152 C CA -0.756 58.263 59.018 0.001 0.000 1.503 152 C CB -0.846 26.829 27.740 -0.108 0.000 2.195 152 C HN 0.878 nan 8.230 nan 0.000 0.477 153 N N 4.028 122.708 118.700 -0.034 0.000 2.705 153 N HA -0.183 4.557 4.740 0.000 0.000 0.255 153 N C 1.074 176.605 175.510 0.036 0.000 1.008 153 N CA 1.907 54.949 53.050 -0.012 0.000 0.742 153 N CB -1.172 37.284 38.487 -0.050 0.000 0.906 153 N HN 1.790 nan 8.380 nan 0.000 0.541 154 G N -1.042 107.796 108.800 0.064 0.000 2.245 154 G HA2 -0.391 3.569 3.960 0.000 0.000 0.264 154 G HA3 -0.391 3.569 3.960 0.000 0.000 0.264 154 G C 0.057 175.064 174.900 0.178 0.000 0.985 154 G CA 0.910 46.031 45.100 0.035 0.000 0.625 154 G HN 0.640 nan 8.290 nan 0.000 0.536 155 Q N 0.109 120.051 119.800 0.237 0.000 2.267 155 Q HA 0.635 4.975 4.340 0.000 0.000 0.255 155 Q C 0.512 176.726 176.000 0.358 0.000 0.923 155 Q CA -0.736 55.219 55.803 0.253 0.000 0.925 155 Q CB 0.610 29.424 28.738 0.127 0.000 1.195 155 Q HN 0.398 nan 8.270 nan 0.000 0.417 156 R N 3.705 124.368 120.500 0.270 0.000 2.370 156 R HA 0.205 4.545 4.340 0.000 0.000 0.309 156 R C -1.212 174.993 176.300 -0.158 0.000 1.059 156 R CA 0.170 56.157 56.100 -0.189 0.000 0.981 156 R CB -0.097 30.139 30.300 -0.107 0.000 0.972 156 R HN 0.669 nan 8.270 nan 0.000 0.437 157 L N 4.569 125.646 121.223 -0.243 0.000 2.395 157 L HA 0.505 4.845 4.340 0.000 0.000 0.269 157 L C 0.710 177.521 176.870 -0.098 0.000 1.133 157 L CA -0.409 54.378 54.840 -0.089 0.000 0.812 157 L CB 0.820 42.864 42.059 -0.025 0.000 1.125 157 L HN 0.536 nan 8.230 nan 0.000 0.452 158 R N 1.504 121.980 120.500 -0.039 0.000 2.508 158 R HA 0.331 4.671 4.340 0.000 0.000 0.283 158 R C -0.792 175.503 176.300 -0.009 0.000 1.120 158 R CA -0.454 55.627 56.100 -0.033 0.000 0.958 158 R CB 2.082 32.364 30.300 -0.028 0.000 1.215 158 R HN 0.493 nan 8.270 nan 0.000 0.427 159 V N 1.069 120.976 119.914 -0.011 0.000 3.681 159 V HA 0.097 4.217 4.120 0.000 0.000 0.298 159 V C 1.502 177.600 176.094 0.008 0.000 1.097 159 V CA 0.827 63.128 62.300 0.001 0.000 1.125 159 V CB 0.916 32.737 31.823 -0.002 0.000 1.140 159 V HN 0.929 nan 8.190 nan 0.000 0.476 160 S N -0.386 115.323 115.700 0.014 0.000 2.414 160 S HA 0.191 4.662 4.470 0.000 0.000 0.227 160 S C 1.801 176.410 174.600 0.015 0.000 1.022 160 S CA 1.140 59.350 58.200 0.017 0.000 0.958 160 S CB -0.569 62.644 63.200 0.022 0.000 0.797 160 S HN 2.779 nan 8.310 nan 0.000 0.493 161 G N 0.869 109.676 108.800 0.012 0.000 2.168 161 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 161 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 161 G C -0.082 174.826 174.900 0.014 0.000 0.977 161 G CA 0.567 45.673 45.100 0.010 0.000 0.659 161 G HN 0.857 nan 8.290 nan 0.000 0.533 162 E N 0.501 120.713 120.200 0.019 0.000 2.398 162 E HA 0.542 4.892 4.350 0.000 0.000 0.263 162 E C 1.553 178.165 176.600 0.021 0.000 1.046 162 E CA 0.791 57.206 56.400 0.024 0.000 0.908 162 E CB 0.641 30.362 29.700 0.035 0.000 0.963 162 E HN 0.554 nan 8.360 nan 0.000 0.431 163 T N -0.455 114.111 114.554 0.019 0.000 2.969 163 T HA 0.179 4.529 4.350 0.000 0.000 0.258 163 T C 0.008 174.714 174.700 0.011 0.000 0.962 163 T CA -0.381 61.726 62.100 0.012 0.000 0.903 163 T CB 0.060 68.932 68.868 0.007 0.000 1.177 163 T HN 0.313 nan 8.240 nan 0.000 0.511 164 D N 1.702 122.113 120.400 0.018 0.000 2.336 164 D HA 0.232 4.872 4.640 0.000 0.000 0.249 164 D C 0.937 177.251 176.300 0.024 0.000 1.213 164 D CA -0.203 53.806 54.000 0.016 0.000 0.870 164 D CB 1.466 42.277 40.800 0.018 0.000 1.076 164 D HN 0.198 nan 8.370 nan 0.000 0.483 165 L N 3.172 124.402 121.223 0.012 0.000 2.362 165 L HA -0.164 4.177 4.340 0.000 0.000 0.219 165 L C 2.022 178.907 176.870 0.025 0.000 1.134 165 L CA 0.830 55.681 54.840 0.017 0.000 0.807 165 L CB 0.050 42.108 42.059 -0.002 0.000 0.927 165 L HN 0.331 nan 8.230 nan 0.000 0.447 166 S N -1.966 113.741 115.700 0.011 0.000 2.607 166 S HA -0.050 4.420 4.470 0.000 0.000 0.224 166 S C 1.402 175.996 174.600 -0.010 0.000 0.969 166 S CA 0.256 58.453 58.200 -0.005 0.000 0.927 166 S CB -0.029 63.158 63.200 -0.022 0.000 0.772 166 S HN 0.416 nan 8.310 nan 0.000 0.533 167 K N 0.635 121.064 120.400 0.049 0.000 2.501 167 K HA 0.460 4.780 4.320 0.000 0.000 0.204 167 K C -0.208 176.547 176.600 0.258 0.000 1.067 167 K CA 0.028 56.393 56.287 0.130 0.000 1.060 167 K CB 1.314 33.864 32.500 0.084 0.000 0.873 167 K HN 0.357 nan 8.250 nan 0.000 0.540 168 A N 1.279 124.204 122.820 0.176 0.000 2.292 168 A HA 0.444 4.764 4.320 0.000 0.000 0.319 168 A C -0.981 176.664 177.584 0.102 0.000 1.206 168 A CA -0.566 51.539 52.037 0.114 0.000 0.835 168 A CB 0.504 19.547 19.000 0.073 0.000 1.164 168 A HN 0.151 nan 8.150 nan 0.000 0.505 169 L N 3.678 124.913 121.223 0.020 0.000 2.290 169 L HA 0.485 4.826 4.340 0.000 0.000 0.284 169 L C -0.449 176.446 176.870 0.041 0.000 1.078 169 L CA 0.195 55.028 54.840 -0.011 0.000 0.815 169 L CB 1.183 43.187 42.059 -0.090 0.000 1.162 169 L HN 0.401 nan 8.230 nan 0.000 0.435 170 V N 6.501 126.452 119.914 0.062 0.000 2.378 170 V HA 0.404 4.524 4.120 0.000 0.000 0.288 170 V C -0.208 175.935 176.094 0.082 0.000 1.016 170 V CA -0.786 61.572 62.300 0.097 0.000 0.840 170 V CB 1.486 33.387 31.823 0.130 0.000 0.994 170 V HN 0.455 nan 8.190 nan 0.000 0.431 171 L N 4.142 125.426 121.223 0.101 0.000 2.343 171 L HA 0.847 5.187 4.340 0.000 0.000 0.275 171 L C 0.321 177.060 176.870 -0.218 0.000 1.056 171 L CA 0.701 55.603 54.840 0.103 0.000 0.804 171 L CB 1.724 43.972 42.059 0.316 0.000 1.203 171 L HN 0.816 nan 8.230 nan 0.000 0.440 172 T N 1.254 115.653 114.554 -0.258 0.000 2.786 172 T HA 0.587 4.937 4.350 0.000 0.000 0.316 172 T C -1.506 173.096 174.700 -0.162 0.000 1.503 172 T CA -0.571 61.154 62.100 -0.625 0.000 1.019 172 T CB 1.298 69.569 68.868 -0.995 0.000 1.415 172 T HN 0.553 nan 8.240 nan 0.000 0.496 173 E N 0.894 121.007 120.200 -0.144 0.000 2.423 173 E HA 0.456 4.806 4.350 0.000 0.000 0.269 173 E C 0.224 176.737 176.600 -0.144 0.000 0.948 173 E CA -0.675 55.700 56.400 -0.041 0.000 0.802 173 E CB 1.569 31.293 29.700 0.040 0.000 1.339 173 E HN 0.631 nan 8.360 nan 0.000 0.445 174 I N -0.416 120.000 120.570 -0.258 0.000 3.956 174 I HA 0.241 4.411 4.170 0.000 0.000 0.333 174 I C 1.041 176.992 176.117 -0.277 0.000 1.302 174 I CA -0.116 60.875 61.300 -0.514 0.000 1.122 174 I CB -0.301 37.400 38.000 -0.497 0.000 1.013 174 I HN 0.564 nan 8.210 nan 0.000 0.405 175 G N 3.111 111.836 108.800 -0.125 0.000 3.487 175 G HA2 -0.213 3.747 3.960 0.000 0.000 0.714 175 G HA3 -0.213 3.747 3.960 0.000 0.000 0.714 175 G C -1.751 173.127 174.900 -0.036 0.000 1.616 175 G CA -0.350 44.722 45.100 -0.047 0.000 1.223 175 G HN 0.236 nan 8.290 nan 0.000 0.570 176 P HA -0.001 nan 4.420 nan 0.000 0.228 176 P C 0.996 178.308 177.300 0.020 0.000 1.151 176 P CA 0.960 64.083 63.100 0.038 0.000 0.770 176 P CB 0.104 31.862 31.700 0.096 0.000 0.786 177 K N -0.143 120.262 120.400 0.009 0.000 2.202 177 K HA 0.177 4.498 4.320 0.000 0.000 0.238 177 K C 0.782 177.375 176.600 -0.012 0.000 1.070 177 K CA -0.002 56.289 56.287 0.008 0.000 0.859 177 K CB 0.453 32.957 32.500 0.007 0.000 1.140 177 K HN -0.133 nan 8.250 nan 0.000 0.515 178 R N 0.395 120.892 120.500 -0.006 0.000 2.371 178 R HA 0.007 4.347 4.340 0.000 0.000 0.261 178 R C -0.991 175.308 176.300 -0.002 0.000 0.768 178 R CA -0.334 55.760 56.100 -0.011 0.000 0.992 178 R CB -0.469 29.827 30.300 -0.005 0.000 1.687 178 R HN 0.889 nan 8.270 nan 0.000 0.463 179 D N 2.701 123.103 120.400 0.002 0.000 2.401 179 D HA 0.044 4.684 4.640 0.000 0.000 0.254 179 D C -1.935 174.368 176.300 0.005 0.000 1.192 179 D CA -1.501 52.502 54.000 0.004 0.000 0.885 179 D CB 0.862 41.665 40.800 0.006 0.000 1.147 179 D HN -0.066 nan 8.370 nan 0.000 0.478 180 P HA 0.100 nan 4.420 nan 0.000 0.245 180 P C -0.234 177.071 177.300 0.008 0.000 1.670 180 P CA 0.230 63.336 63.100 0.010 0.000 1.146 180 P CB 0.091 31.796 31.700 0.008 0.000 1.954 181 A N 2.019 124.844 122.820 0.008 0.000 3.088 181 A HA -0.041 4.279 4.320 0.000 0.000 0.163 181 A C 1.738 179.319 177.584 -0.005 0.000 1.387 181 A CA 0.684 52.720 52.037 -0.002 0.000 1.739 181 A CB -1.086 17.911 19.000 -0.006 0.000 1.635 181 A HN 0.303 nan 8.150 nan 0.000 0.721 182 T N -0.910 113.643 114.554 -0.002 0.000 2.881 182 T HA -0.057 4.293 4.350 0.000 0.000 0.270 182 T C 1.717 176.442 174.700 0.043 0.000 1.068 182 T CA 1.754 63.858 62.100 0.006 0.000 1.131 182 T CB -0.369 68.502 68.868 0.005 0.000 0.871 182 T HN 0.177 nan 8.240 nan 0.000 0.479 183 L N 1.104 122.349 121.223 0.037 0.000 2.042 183 L HA 0.061 4.401 4.340 0.000 0.000 0.210 183 L C 2.645 179.581 176.870 0.110 0.000 1.076 183 L CA 1.698 56.579 54.840 0.068 0.000 0.749 183 L CB -1.278 40.804 42.059 0.039 0.000 0.893 183 L HN 0.274 nan 8.230 nan 0.000 0.432 184 K N -0.270 120.165 120.400 0.057 0.000 2.031 184 K HA -0.091 4.229 4.320 0.000 0.000 0.205 184 K C 2.120 178.741 176.600 0.035 0.000 1.049 184 K CA 1.130 57.440 56.287 0.039 0.000 0.939 184 K CB -0.730 31.773 32.500 0.005 0.000 0.717 184 K HN 0.166 nan 8.250 nan 0.000 0.438 185 L N 0.113 121.343 121.223 0.011 0.000 1.997 185 L HA -0.236 4.104 4.340 0.000 0.000 0.216 185 L C 2.270 179.178 176.870 0.064 0.000 1.074 185 L CA 2.123 56.944 54.840 -0.033 0.000 0.763 185 L CB -0.496 41.483 42.059 -0.132 0.000 0.890 185 L HN 0.271 nan 8.230 nan 0.000 0.434 186 F N 0.204 120.162 119.950 0.012 0.000 2.091 186 F HA -0.322 4.205 4.527 0.000 0.000 0.299 186 F C 2.131 177.974 175.800 0.072 0.000 1.103 186 F CA 1.778 59.822 58.000 0.072 0.000 1.228 186 F CB -0.119 38.907 39.000 0.044 0.000 0.984 186 F HN -0.012 nan 8.300 nan 0.000 0.477 187 L N 0.036 121.233 121.223 -0.043 0.000 1.988 187 L HA -0.235 4.105 4.340 0.000 0.000 0.207 187 L C 2.636 179.420 176.870 -0.145 0.000 1.071 187 L CA 1.781 56.533 54.840 -0.147 0.000 0.744 187 L CB -1.080 40.980 42.059 0.002 0.000 0.893 187 L HN 0.104 nan 8.230 nan 0.000 0.433 188 S N 0.204 115.859 115.700 -0.075 0.000 2.368 188 S HA -0.238 4.233 4.470 0.000 0.000 0.226 188 S C 1.779 176.328 174.600 -0.085 0.000 1.044 188 S CA 1.761 59.921 58.200 -0.067 0.000 1.062 188 S CB -0.808 62.361 63.200 -0.052 0.000 0.931 188 S HN 0.416 nan 8.310 nan 0.000 0.440 189 N N 1.563 120.211 118.700 -0.087 0.000 2.036 189 N HA -0.039 4.701 4.740 0.000 0.000 0.195 189 N C 1.719 177.129 175.510 -0.166 0.000 1.037 189 N CA 1.271 54.253 53.050 -0.113 0.000 0.855 189 N CB -0.572 37.902 38.487 -0.021 0.000 1.033 189 N HN 0.319 nan 8.380 nan 0.000 0.423 190 M N 0.775 120.259 119.600 -0.193 0.000 2.082 190 M HA -0.238 4.243 4.480 0.000 0.000 0.258 190 M C 2.164 178.387 176.300 -0.128 0.000 1.069 190 M CA 1.599 56.781 55.300 -0.197 0.000 1.102 190 M CB -0.558 31.797 32.600 -0.408 0.000 1.336 190 M HN 0.210 nan 8.290 nan 0.000 0.404 191 E N 0.786 120.915 120.200 -0.118 0.000 2.049 191 E HA -0.241 4.109 4.350 0.000 0.000 0.198 191 E C 1.735 178.320 176.600 -0.025 0.000 1.007 191 E CA 2.239 58.596 56.400 -0.072 0.000 0.809 191 E CB -0.222 29.440 29.700 -0.063 0.000 0.749 191 E HN 0.543 nan 8.360 nan 0.000 0.450 192 R N 0.361 120.841 120.500 -0.032 0.000 2.070 192 R HA -0.093 4.247 4.340 0.000 0.000 0.233 192 R C 2.574 178.860 176.300 -0.023 0.000 1.137 192 R CA 1.411 57.506 56.100 -0.007 0.000 0.945 192 R CB -0.891 29.370 30.300 -0.066 0.000 0.845 192 R HN 0.198 nan 8.270 nan 0.000 0.430 193 L N 0.930 122.098 121.223 -0.093 0.000 2.021 193 L HA -0.217 4.123 4.340 0.000 0.000 0.215 193 L C 2.412 179.276 176.870 -0.010 0.000 1.074 193 L CA 1.694 56.487 54.840 -0.077 0.000 0.760 193 L CB -0.775 41.230 42.059 -0.091 0.000 0.889 193 L HN 0.247 nan 8.230 nan 0.000 0.433 194 L N -1.129 120.091 121.223 -0.005 0.000 2.056 194 L HA -0.210 4.130 4.340 0.000 0.000 0.207 194 L C 2.608 179.509 176.870 0.051 0.000 1.078 194 L CA 1.524 56.370 54.840 0.009 0.000 0.749 194 L CB -1.632 40.414 42.059 -0.023 0.000 0.901 194 L HN 0.339 nan 8.230 nan 0.000 0.433 195 H N 0.466 119.509 119.070 -0.044 0.000 2.321 195 H HA -0.130 4.427 4.556 0.000 0.000 0.295 195 H C 1.712 177.020 175.328 -0.035 0.000 1.102 195 H CA 1.465 57.489 56.048 -0.039 0.000 1.266 195 H CB 0.065 29.800 29.762 -0.045 0.000 1.363 195 H HN 0.279 nan 8.280 nan 0.000 0.492 196 A N 0.752 123.631 122.820 0.099 0.000 2.250 196 A HA 0.011 4.331 4.320 0.000 0.000 0.208 196 A C 0.708 178.308 177.584 0.026 0.000 1.254 196 A CA 0.479 52.527 52.037 0.019 0.000 0.858 196 A CB -0.218 18.769 19.000 -0.021 0.000 0.820 196 A HN 0.435 nan 8.150 nan 0.000 0.484 197 K N -2.473 117.954 120.400 0.046 0.000 3.230 197 K HA -0.187 4.133 4.320 0.000 0.000 0.285 197 K C 0.322 176.932 176.600 0.017 0.000 1.196 197 K CA 0.770 57.069 56.287 0.021 0.000 0.838 197 K CB -2.943 29.559 32.500 0.003 0.000 1.262 197 K HN 1.177 nan 8.250 nan 0.000 0.492 198 A N 0.457 123.298 122.820 0.034 0.000 2.598 198 A HA -0.080 4.240 4.320 0.000 0.000 0.239 198 A C 1.461 179.102 177.584 0.095 0.000 1.032 198 A CA 1.210 53.282 52.037 0.058 0.000 0.760 198 A CB -0.112 18.919 19.000 0.052 0.000 0.946 198 A HN 0.493 nan 8.150 nan 0.000 0.512 199 H N 1.876 120.954 119.070 0.014 0.000 2.319 199 H HA 0.114 4.670 4.556 0.000 0.000 0.299 199 H C 1.074 176.410 175.328 0.014 0.000 1.092 199 H CA 1.306 57.362 56.048 0.013 0.000 1.302 199 H CB 0.260 30.030 29.762 0.014 0.000 1.373 199 H HN 0.915 nan 8.280 nan 0.000 0.497 200 G N -0.903 108.005 108.800 0.180 0.000 2.616 200 G HA2 0.367 4.327 3.960 0.000 0.000 0.294 200 G HA3 0.367 4.327 3.960 0.000 0.000 0.294 200 G C -2.076 172.862 174.900 0.063 0.000 1.489 200 G CA -0.186 44.970 45.100 0.093 0.000 0.836 200 G HN 0.253 nan 8.290 nan 0.000 0.527 201 V N 1.533 121.479 119.914 0.054 0.000 2.495 201 V HA 0.862 4.982 4.120 0.000 0.000 0.298 201 V C -0.717 175.406 176.094 0.048 0.000 1.031 201 V CA -0.946 61.388 62.300 0.057 0.000 0.871 201 V CB 1.475 33.334 31.823 0.060 0.000 0.988 201 V HN 0.754 nan 8.190 nan 0.000 0.432 202 R N 4.741 125.269 120.500 0.047 0.000 2.670 202 R HA 0.716 5.056 4.340 0.000 0.000 0.289 202 R C -1.152 175.189 176.300 0.068 0.000 0.965 202 R CA -0.594 55.536 56.100 0.050 0.000 0.899 202 R CB 2.045 32.361 30.300 0.027 0.000 1.173 202 R HN 0.733 nan 8.270 nan 0.000 0.456 203 V N 3.216 123.177 119.914 0.077 0.000 2.623 203 V HA 0.434 4.554 4.120 0.000 0.000 0.304 203 V C 0.398 176.543 176.094 0.084 0.000 1.054 203 V CA -0.569 61.780 62.300 0.082 0.000 0.882 203 V CB 1.516 33.382 31.823 0.072 0.000 1.002 203 V HN 0.903 nan 8.190 nan 0.000 0.424 204 I N 2.817 123.459 120.570 0.121 0.000 4.227 204 I HA 0.616 4.786 4.170 0.000 0.000 0.334 204 I C 1.200 177.424 176.117 0.178 0.000 1.341 204 I CA 0.351 61.763 61.300 0.186 0.000 1.123 204 I CB 0.667 38.800 38.000 0.222 0.000 1.097 204 I HN 1.170 nan 8.210 nan 0.000 0.399 205 G N 2.099 110.958 108.800 0.098 0.000 2.182 205 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 205 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 205 G C 0.064 175.027 174.900 0.106 0.000 1.042 205 G CA 0.412 45.560 45.100 0.082 0.000 0.775 205 G HN 0.680 nan 8.290 nan 0.000 0.501 206 S N -0.934 114.824 115.700 0.097 0.000 2.481 206 S HA 0.569 5.039 4.470 0.000 0.000 0.262 206 S C 1.183 175.799 174.600 0.028 0.000 1.061 206 S CA 0.791 59.027 58.200 0.059 0.000 1.039 206 S CB 0.466 63.678 63.200 0.020 0.000 1.170 206 S HN 1.575 nan 8.310 nan 0.000 0.437 207 S N 3.012 118.721 115.700 0.014 0.000 2.368 207 S HA -0.133 4.338 4.470 0.000 0.000 0.224 207 S C 2.069 176.513 174.600 -0.259 0.000 1.029 207 S CA 1.864 59.999 58.200 -0.108 0.000 0.988 207 S CB -1.277 61.910 63.200 -0.021 0.000 0.838 207 S HN 0.985 nan 8.310 nan 0.000 0.462 208 T N 1.574 116.046 114.554 -0.136 0.000 2.746 208 T HA 0.057 4.408 4.350 0.000 0.000 0.267 208 T C 1.880 176.450 174.700 -0.216 0.000 1.039 208 T CA 1.364 63.377 62.100 -0.144 0.000 1.142 208 T CB -0.842 68.003 68.868 -0.038 0.000 0.866 208 T HN 0.390 nan 8.240 nan 0.000 0.444 209 L N 0.863 121.966 121.223 -0.201 0.000 2.179 209 L HA 0.235 4.575 4.340 0.000 0.000 0.208 209 L C 3.314 179.996 176.870 -0.313 0.000 1.096 209 L CA 0.727 55.389 54.840 -0.296 0.000 0.779 209 L CB -0.755 41.136 42.059 -0.279 0.000 0.922 209 L HN 0.342 nan 8.230 nan 0.000 0.443 210 A N 0.544 123.277 122.820 -0.145 0.000 1.908 210 A HA -0.193 4.127 4.320 0.000 0.000 0.218 210 A C 2.244 179.729 177.584 -0.166 0.000 1.181 210 A CA 1.608 53.639 52.037 -0.009 0.000 0.627 210 A CB -0.696 18.315 19.000 0.019 0.000 0.818 210 A HN 0.378 nan 8.150 nan 0.000 0.445 211 L N -1.105 119.885 121.223 -0.388 0.000 2.217 211 L HA -0.177 4.163 4.340 0.000 0.000 0.211 211 L C 2.506 179.208 176.870 -0.281 0.000 1.107 211 L CA 0.728 55.356 54.840 -0.353 0.000 0.783 211 L CB -0.438 41.385 42.059 -0.393 0.000 0.919 211 L HN 0.492 nan 8.230 nan 0.000 0.442 212 C N -1.258 117.789 119.300 -0.422 0.000 2.457 212 C HA -0.115 4.345 4.460 0.000 0.000 0.278 212 C C 2.718 177.457 174.990 -0.418 0.000 1.309 212 C CA 0.052 58.679 59.018 -0.651 0.000 1.735 212 C CB -1.077 25.849 27.740 -1.358 0.000 1.992 212 C HN 0.513 nan 8.230 nan 0.000 0.493 213 H N 0.217 119.171 119.070 -0.193 0.000 2.353 213 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 213 H C 2.171 177.470 175.328 -0.047 0.000 1.103 213 H CA 1.350 57.360 56.048 -0.063 0.000 1.293 213 H CB -0.660 29.090 29.762 -0.019 0.000 1.372 213 H HN 0.260 nan 8.280 nan 0.000 0.501 214 L N 0.933 122.187 121.223 0.052 0.000 1.955 214 L HA -0.121 4.219 4.340 0.000 0.000 0.213 214 L C 2.616 179.482 176.870 -0.006 0.000 1.072 214 L CA 2.044 56.898 54.840 0.023 0.000 0.755 214 L CB -1.507 40.552 42.059 0.000 0.000 0.888 214 L HN 0.221 nan 8.230 nan 0.000 0.432 215 A N -0.937 121.847 122.820 -0.060 0.000 1.986 215 A HA -0.222 4.099 4.320 0.000 0.000 0.220 215 A C 2.350 179.929 177.584 -0.008 0.000 1.171 215 A CA 2.310 54.317 52.037 -0.050 0.000 0.640 215 A CB -0.777 18.169 19.000 -0.090 0.000 0.811 215 A HN 0.695 nan 8.150 nan 0.000 0.451 216 S N -2.644 113.065 115.700 0.016 0.000 2.470 216 S HA 0.374 4.844 4.470 0.000 0.000 0.225 216 S C 1.506 176.141 174.600 0.058 0.000 1.006 216 S CA 1.107 59.349 58.200 0.071 0.000 0.934 216 S CB -0.070 63.214 63.200 0.140 0.000 0.778 216 S HN 1.909 nan 8.310 nan 0.000 0.517 217 G N 0.641 109.471 108.800 0.049 0.000 2.176 217 G HA2 -0.164 3.796 3.960 0.000 0.000 0.232 217 G HA3 -0.164 3.796 3.960 0.000 0.000 0.232 217 G C 0.927 175.856 174.900 0.047 0.000 0.986 217 G CA 0.087 45.212 45.100 0.041 0.000 0.643 217 G HN 1.088 nan 8.290 nan 0.000 0.522 218 A N -0.497 122.370 122.820 0.079 0.000 2.015 218 A HA 0.643 4.963 4.320 0.000 0.000 0.219 218 A C 1.561 179.152 177.584 0.011 0.000 1.163 218 A CA 2.260 54.334 52.037 0.061 0.000 0.646 218 A CB -0.146 18.945 19.000 0.153 0.000 0.806 218 A HN 2.185 nan 8.150 nan 0.000 0.448 219 A N -1.113 121.736 122.820 0.048 0.000 2.423 219 A HA 0.589 4.909 4.320 0.000 0.000 0.304 219 A C -0.409 177.203 177.584 0.047 0.000 1.104 219 A CA -0.334 51.724 52.037 0.036 0.000 0.757 219 A CB 0.900 19.943 19.000 0.071 0.000 1.313 219 A HN 0.120 nan 8.150 nan 0.000 0.423 220 D N 0.089 120.516 120.400 0.045 0.000 2.379 220 D HA 0.413 5.053 4.640 0.000 0.000 0.208 220 D C 0.339 176.677 176.300 0.064 0.000 1.065 220 D CA 1.246 55.274 54.000 0.047 0.000 0.848 220 D CB 0.921 41.746 40.800 0.041 0.000 0.949 220 D HN 0.773 nan 8.370 nan 0.000 0.509 221 A N 0.322 123.197 122.820 0.092 0.000 2.605 221 A HA 0.533 4.853 4.320 0.000 0.000 0.294 221 A C -2.184 175.517 177.584 0.196 0.000 1.062 221 A CA -0.702 51.407 52.037 0.121 0.000 0.682 221 A CB 1.584 20.641 19.000 0.095 0.000 1.278 221 A HN 0.064 nan 8.150 nan 0.000 0.410 222 Y N 1.094 121.432 120.300 0.064 0.000 2.492 222 Y HA 0.688 5.238 4.550 0.000 0.000 0.346 222 Y C -1.083 174.879 175.900 0.104 0.000 0.997 222 Y CA -0.676 57.454 58.100 0.051 0.000 1.025 222 Y CB 1.858 40.314 38.460 -0.007 0.000 1.263 222 Y HN 1.072 nan 8.280 nan 0.000 0.454 223 Y N 2.396 122.323 120.300 -0.623 0.000 2.615 223 Y HA 0.789 5.339 4.550 0.000 0.000 0.341 223 Y C -1.628 173.905 175.900 -0.613 0.000 1.089 223 Y CA -1.155 56.680 58.100 -0.443 0.000 1.049 223 Y CB 1.927 40.223 38.460 -0.273 0.000 1.296 223 Y HN 0.718 nan 8.280 nan 0.000 0.470 224 Q N 1.849 121.463 119.800 -0.309 0.000 2.766 224 Q HA 0.367 4.707 4.340 0.000 0.000 0.240 224 Q C -2.495 173.368 176.000 -0.228 0.000 0.993 224 Q CA -0.454 55.202 55.803 -0.244 0.000 1.006 224 Q CB 1.136 29.770 28.738 -0.174 0.000 1.804 224 Q HN 0.734 nan 8.270 nan 0.000 0.464 225 F N 1.275 121.243 119.950 0.030 0.000 2.408 225 F HA 0.643 5.170 4.527 0.000 0.000 0.325 225 F C 1.501 177.267 175.800 -0.057 0.000 1.082 225 F CA 0.478 58.479 58.000 0.003 0.000 1.032 225 F CB 1.760 40.778 39.000 0.031 0.000 1.259 225 F HN 0.801 nan 8.300 nan 0.000 0.503 226 G N 1.942 110.801 108.800 0.099 0.000 2.356 226 G HA2 -0.264 3.697 3.960 0.000 0.000 0.296 226 G HA3 -0.264 3.697 3.960 0.000 0.000 0.296 226 G C -0.660 174.085 174.900 -0.259 0.000 1.022 226 G CA 0.440 45.490 45.100 -0.084 0.000 0.961 226 G HN 0.777 nan 8.290 nan 0.000 0.510 227 L N -0.720 120.352 121.223 -0.252 0.000 2.329 227 L HA 0.800 5.140 4.340 0.000 0.000 0.279 227 L C 0.265 176.882 176.870 -0.422 0.000 1.014 227 L CA -1.378 53.277 54.840 -0.308 0.000 0.814 227 L CB 1.106 43.103 42.059 -0.103 0.000 1.257 227 L HN 0.181 nan 8.230 nan 0.000 0.424 228 H N 2.614 121.494 119.070 -0.317 0.000 2.562 228 H HA 0.098 4.655 4.556 0.000 0.000 0.352 228 H C 1.045 175.955 175.328 -0.697 0.000 1.125 228 H CA 0.046 55.662 56.048 -0.720 0.000 1.379 228 H CB 1.737 30.706 29.762 -1.320 0.000 1.464 228 H HN 1.128 nan 8.280 nan 0.000 0.563 229 c N 1.532 119.798 118.600 -0.557 0.000 2.419 229 c HA -0.093 4.477 4.570 0.000 0.000 0.281 229 c C 2.250 176.259 174.090 -0.134 0.000 1.336 229 c CA 0.100 56.262 56.329 -0.278 0.000 1.770 229 c CB -1.730 40.668 42.510 -0.186 0.000 1.929 229 c HN 0.947 nan 8.230 nan 0.000 0.509 230 W N 1.630 122.973 121.300 0.072 0.000 2.611 230 W HA 0.240 4.900 4.660 0.000 0.000 0.251 230 W C 1.073 177.625 176.519 0.055 0.000 1.265 230 W CA 0.711 58.090 57.345 0.057 0.000 1.295 230 W CB -0.975 28.520 29.460 0.057 0.000 1.129 230 W HN 0.260 nan 8.180 nan 0.000 0.630 231 D N 0.593 121.055 120.400 0.103 0.000 2.427 231 D HA 0.075 4.716 4.640 0.000 0.000 0.224 231 D C 1.248 177.541 176.300 -0.012 0.000 1.157 231 D CA 0.180 54.236 54.000 0.093 0.000 0.828 231 D CB 0.679 41.535 40.800 0.093 0.000 0.974 231 D HN 0.185 nan 8.370 nan 0.000 0.498 232 L N 0.024 121.232 121.223 -0.025 0.000 2.746 232 L HA 0.286 4.626 4.340 0.000 0.000 0.230 232 L C 2.090 178.935 176.870 -0.042 0.000 1.034 232 L CA 0.456 55.261 54.840 -0.058 0.000 0.922 232 L CB -0.795 41.214 42.059 -0.083 0.000 1.496 232 L HN -0.088 nan 8.230 nan 0.000 0.498 233 A N 0.480 123.287 122.820 -0.021 0.000 1.849 233 A HA -0.221 4.099 4.320 0.000 0.000 0.216 233 A C 2.389 179.959 177.584 -0.023 0.000 1.225 233 A CA 2.893 54.908 52.037 -0.037 0.000 0.653 233 A CB -1.327 17.657 19.000 -0.026 0.000 0.844 233 A HN 0.403 nan 8.150 nan 0.000 0.453 234 A N -0.546 122.291 122.820 0.027 0.000 1.869 234 A HA -0.017 4.303 4.320 0.000 0.000 0.218 234 A C 2.602 180.214 177.584 0.046 0.000 1.203 234 A CA 3.313 55.394 52.037 0.073 0.000 0.638 234 A CB -1.430 17.657 19.000 0.144 0.000 0.831 234 A HN 1.496 nan 8.150 nan 0.000 0.450 235 A N -1.335 121.489 122.820 0.007 0.000 1.927 235 A HA -0.181 4.139 4.320 0.000 0.000 0.220 235 A C 2.320 179.876 177.584 -0.048 0.000 1.185 235 A CA 2.673 54.682 52.037 -0.047 0.000 0.639 235 A CB -1.511 17.425 19.000 -0.107 0.000 0.820 235 A HN 0.510 nan 8.150 nan 0.000 0.451 236 T N -0.160 114.366 114.554 -0.046 0.000 2.622 236 T HA -0.161 4.189 4.350 0.000 0.000 0.266 236 T C 1.907 176.587 174.700 -0.033 0.000 1.047 236 T CA 1.826 63.897 62.100 -0.048 0.000 1.159 236 T CB -0.717 68.116 68.868 -0.058 0.000 0.863 236 T HN 0.204 nan 8.240 nan 0.000 0.422 237 V N 2.075 121.976 119.914 -0.021 0.000 2.250 237 V HA -0.234 3.886 4.120 0.000 0.000 0.250 237 V C 2.460 178.564 176.094 0.017 0.000 1.060 237 V CA 1.811 64.111 62.300 0.000 0.000 1.030 237 V CB -0.892 30.951 31.823 0.032 0.000 0.643 237 V HN 0.510 nan 8.190 nan 0.000 0.445 238 I N -0.409 120.182 120.570 0.034 0.000 2.127 238 I HA -0.271 3.900 4.170 0.000 0.000 0.241 238 I C 2.410 178.521 176.117 -0.009 0.000 1.075 238 I CA 2.042 63.363 61.300 0.036 0.000 1.334 238 I CB -0.557 37.471 38.000 0.048 0.000 1.040 238 I HN 0.247 nan 8.210 nan 0.000 0.405 239 I N 0.596 121.147 120.570 -0.032 0.000 2.226 239 I HA -0.263 3.907 4.170 0.000 0.000 0.245 239 I C 2.827 178.925 176.117 -0.031 0.000 1.100 239 I CA 1.441 62.717 61.300 -0.040 0.000 1.374 239 I CB -0.350 37.621 38.000 -0.048 0.000 1.057 239 I HN 0.156 nan 8.210 nan 0.000 0.413 240 R N 0.344 120.828 120.500 -0.028 0.000 2.092 240 R HA -0.108 4.232 4.340 0.000 0.000 0.231 240 R C 1.976 178.259 176.300 -0.029 0.000 1.119 240 R CA 0.887 56.971 56.100 -0.027 0.000 0.970 240 R CB -0.130 30.153 30.300 -0.028 0.000 0.864 240 R HN 0.250 nan 8.270 nan 0.000 0.440 241 E N 0.190 120.373 120.200 -0.028 0.000 2.478 241 E HA -0.053 4.297 4.350 0.000 0.000 0.198 241 E C 1.184 177.742 176.600 -0.070 0.000 1.046 241 E CA 0.649 57.025 56.400 -0.041 0.000 0.870 241 E CB 0.289 29.972 29.700 -0.029 0.000 0.818 241 E HN 0.319 nan 8.360 nan 0.000 0.527 242 A N -0.419 122.367 122.820 -0.057 0.000 2.308 242 A HA 0.402 4.722 4.320 0.000 0.000 0.217 242 A C 1.586 179.145 177.584 -0.043 0.000 1.216 242 A CA 0.802 52.801 52.037 -0.062 0.000 0.864 242 A CB 0.201 19.174 19.000 -0.046 0.000 0.902 242 A HN 0.225 nan 8.150 nan 0.000 0.499 243 G N -1.868 106.910 108.800 -0.035 0.000 2.179 243 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 243 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 243 G C 0.702 175.591 174.900 -0.018 0.000 0.990 243 G CA 0.160 45.245 45.100 -0.025 0.000 0.646 243 G HN 1.295 nan 8.290 nan 0.000 0.517 244 G N -0.324 108.465 108.800 -0.019 0.000 2.547 244 G HA2 0.757 4.717 3.960 0.000 0.000 0.291 244 G HA3 0.757 4.717 3.960 0.000 0.000 0.291 244 G C 0.017 174.908 174.900 -0.014 0.000 1.211 244 G CA -0.225 44.868 45.100 -0.013 0.000 0.950 244 G HN 1.479 nan 8.290 nan 0.000 0.504 245 I N -2.053 118.512 120.570 -0.009 0.000 2.608 245 I HA 0.722 4.892 4.170 0.000 0.000 0.295 245 I C -1.260 174.852 176.117 -0.009 0.000 1.049 245 I CA -1.106 60.187 61.300 -0.012 0.000 1.063 245 I CB 2.663 40.657 38.000 -0.010 0.000 1.248 245 I HN 0.236 nan 8.210 nan 0.000 0.424 246 V N 7.610 127.514 119.914 -0.018 0.000 2.385 246 V HA 0.427 4.547 4.120 0.000 0.000 0.277 246 V C 0.166 176.243 176.094 -0.027 0.000 1.012 246 V CA -0.395 61.893 62.300 -0.019 0.000 0.832 246 V CB 0.700 32.505 31.823 -0.031 0.000 1.028 246 V HN 0.750 nan 8.190 nan 0.000 0.436 247 I N -0.262 120.293 120.570 -0.024 0.000 3.436 247 I HA 0.775 4.945 4.170 0.000 0.000 0.296 247 I C -0.278 175.812 176.117 -0.044 0.000 1.143 247 I CA -0.764 60.517 61.300 -0.033 0.000 1.009 247 I CB 2.131 40.114 38.000 -0.028 0.000 1.301 247 I HN 0.450 nan 8.210 nan 0.000 0.503 248 D N 0.564 120.936 120.400 -0.046 0.000 2.358 248 D HA 0.177 4.817 4.640 0.000 0.000 0.244 248 D C 0.883 177.140 176.300 -0.071 0.000 1.163 248 D CA 0.027 53.992 54.000 -0.058 0.000 0.945 248 D CB 1.666 42.442 40.800 -0.040 0.000 1.152 248 D HN 0.610 nan 8.370 nan 0.000 0.451 249 T N -0.389 114.102 114.554 -0.106 0.000 2.915 249 T HA -0.141 4.209 4.350 0.000 0.000 0.269 249 T C 1.868 176.552 174.700 -0.028 0.000 1.071 249 T CA 1.701 63.720 62.100 -0.134 0.000 1.132 249 T CB -0.303 68.395 68.868 -0.284 0.000 0.878 249 T HN 0.504 nan 8.240 nan 0.000 0.479 250 S N -0.202 115.497 115.700 -0.001 0.000 2.387 250 S HA 0.200 4.671 4.470 0.000 0.000 0.226 250 S C 1.903 176.497 174.600 -0.010 0.000 1.026 250 S CA 1.397 59.602 58.200 0.009 0.000 0.972 250 S CB -0.252 62.956 63.200 0.013 0.000 0.814 250 S HN 0.701 nan 8.310 nan 0.000 0.477 251 G N 0.026 108.814 108.800 -0.021 0.000 2.260 251 G HA2 0.052 4.013 3.960 0.000 0.000 0.179 251 G HA3 0.052 4.013 3.960 0.000 0.000 0.179 251 G C 0.477 175.365 174.900 -0.021 0.000 1.002 251 G CA -0.017 45.070 45.100 -0.023 0.000 0.677 251 G HN 0.950 nan 8.290 nan 0.000 0.486 252 G N 0.556 109.345 108.800 -0.019 0.000 2.529 252 G HA2 0.523 4.483 3.960 0.000 0.000 0.277 252 G HA3 0.523 4.483 3.960 0.000 0.000 0.277 252 G C -2.068 172.817 174.900 -0.025 0.000 1.383 252 G CA -0.345 44.743 45.100 -0.020 0.000 1.050 252 G HN 0.254 nan 8.290 nan 0.000 0.526 253 P HA 0.160 nan 4.420 nan 0.000 0.271 253 P C 0.035 177.312 177.300 -0.039 0.000 1.218 253 P CA -0.534 62.546 63.100 -0.032 0.000 0.780 253 P CB 0.735 32.415 31.700 -0.032 0.000 0.901 254 L N 2.623 123.819 121.223 -0.045 0.000 2.742 254 L HA 0.029 4.369 4.340 0.000 0.000 0.275 254 L C 0.076 176.912 176.870 -0.057 0.000 1.141 254 L CA 0.529 55.337 54.840 -0.053 0.000 0.987 254 L CB -0.971 41.054 42.059 -0.057 0.000 1.319 254 L HN 0.200 nan 8.230 nan 0.000 0.478 255 D N 4.667 125.036 120.400 -0.052 0.000 2.416 255 D HA -0.007 4.633 4.640 0.000 0.000 0.240 255 D C 1.218 177.480 176.300 -0.063 0.000 1.250 255 D CA -0.175 53.794 54.000 -0.051 0.000 0.967 255 D CB 0.877 41.655 40.800 -0.036 0.000 1.059 255 D HN 0.546 nan 8.370 nan 0.000 0.512 256 L N 3.238 124.417 121.223 -0.073 0.000 2.089 256 L HA -0.171 4.169 4.340 0.000 0.000 0.213 256 L C 2.072 178.891 176.870 -0.085 0.000 1.079 256 L CA 1.587 56.376 54.840 -0.086 0.000 0.758 256 L CB -0.428 41.576 42.059 -0.092 0.000 0.891 256 L HN 0.548 nan 8.230 nan 0.000 0.433 257 M N -1.998 117.563 119.600 -0.065 0.000 2.563 257 M HA 0.062 4.543 4.480 0.000 0.000 0.231 257 M C 1.513 177.787 176.300 -0.043 0.000 1.136 257 M CA 0.443 55.712 55.300 -0.052 0.000 1.026 257 M CB -0.168 32.412 32.600 -0.035 0.000 1.597 257 M HN 0.239 nan 8.290 nan 0.000 0.495 258 A N -1.015 121.777 122.820 -0.048 0.000 2.308 258 A HA 0.111 4.431 4.320 0.000 0.000 0.217 258 A C 1.220 178.781 177.584 -0.038 0.000 1.216 258 A CA -0.062 51.959 52.037 -0.028 0.000 0.864 258 A CB -0.472 18.516 19.000 -0.021 0.000 0.902 258 A HN 0.672 nan 8.150 nan 0.000 0.499 259 C N -0.662 118.588 119.300 -0.085 0.000 4.268 259 C HA -0.131 4.329 4.460 0.000 0.000 0.299 259 C C 0.645 175.566 174.990 -0.115 0.000 1.429 259 C CA 1.218 60.155 59.018 -0.135 0.000 2.018 259 C CB -3.063 24.596 27.740 -0.135 0.000 1.277 259 C HN 0.911 nan 8.230 nan 0.000 0.767 260 R N -2.341 118.088 120.500 -0.117 0.000 2.728 260 R HA 0.878 5.218 4.340 0.000 0.000 0.274 260 R C -1.492 174.705 176.300 -0.171 0.000 1.032 260 R CA -0.800 55.195 56.100 -0.175 0.000 0.866 260 R CB 1.336 31.477 30.300 -0.265 0.000 1.263 260 R HN 0.311 nan 8.270 nan 0.000 0.475 261 V N 0.421 120.223 119.914 -0.188 0.000 3.232 261 V HA 0.721 4.841 4.120 0.000 0.000 0.303 261 V C -1.630 174.417 176.094 -0.080 0.000 1.311 261 V CA -0.706 61.535 62.300 -0.099 0.000 1.061 261 V CB 2.786 34.596 31.823 -0.020 0.000 1.085 261 V HN 0.593 nan 8.190 nan 0.000 0.447 262 V N 2.737 122.634 119.914 -0.028 0.000 2.577 262 V HA 0.905 5.025 4.120 0.000 0.000 0.303 262 V C 0.002 176.126 176.094 0.049 0.000 1.042 262 V CA 0.077 62.391 62.300 0.023 0.000 0.872 262 V CB 1.458 33.272 31.823 -0.015 0.000 0.998 262 V HN 1.220 nan 8.190 nan 0.000 0.423 263 A N 3.823 126.708 122.820 0.109 0.000 2.356 263 A HA 1.075 5.395 4.320 0.000 0.000 0.323 263 A C -0.261 177.370 177.584 0.078 0.000 1.119 263 A CA -0.027 52.057 52.037 0.079 0.000 0.790 263 A CB 1.924 20.970 19.000 0.076 0.000 1.273 263 A HN 1.768 nan 8.150 nan 0.000 0.452 264 A N -0.317 122.529 122.820 0.044 0.000 2.601 264 A HA 0.622 4.942 4.320 0.000 0.000 0.291 264 A C 0.594 178.191 177.584 0.022 0.000 1.075 264 A CA 0.294 52.354 52.037 0.039 0.000 0.671 264 A CB 0.053 19.070 19.000 0.029 0.000 1.277 264 A HN 1.882 nan 8.150 nan 0.000 0.417 265 S N -0.613 115.100 115.700 0.022 0.000 2.522 265 S HA 0.294 4.764 4.470 0.000 0.000 0.227 265 S C 0.652 175.256 174.600 0.008 0.000 0.986 265 S CA 1.267 59.475 58.200 0.014 0.000 0.929 265 S CB -0.595 62.616 63.200 0.018 0.000 0.769 265 S HN 1.984 nan 8.310 nan 0.000 0.529 266 T N -1.881 112.678 114.554 0.008 0.000 2.886 266 T HA 0.466 4.816 4.350 0.000 0.000 0.330 266 T C 0.079 174.779 174.700 0.001 0.000 1.488 266 T CA -1.000 61.102 62.100 0.003 0.000 1.054 266 T CB 1.894 70.764 68.868 0.004 0.000 1.348 266 T HN -0.039 nan 8.240 nan 0.000 0.489 267 R N 0.414 120.912 120.500 -0.004 0.000 2.096 267 R HA -0.096 4.244 4.340 0.000 0.000 0.235 267 R C 1.899 178.195 176.300 -0.007 0.000 1.127 267 R CA 1.848 57.944 56.100 -0.007 0.000 0.968 267 R CB -0.223 30.072 30.300 -0.009 0.000 0.861 267 R HN 0.887 nan 8.270 nan 0.000 0.440 268 E N 0.297 120.493 120.200 -0.006 0.000 2.019 268 E HA -0.301 4.049 4.350 0.000 0.000 0.208 268 E C 1.904 178.500 176.600 -0.007 0.000 1.030 268 E CA 2.340 58.736 56.400 -0.007 0.000 0.856 268 E CB -0.179 29.518 29.700 -0.004 0.000 0.781 268 E HN 0.168 nan 8.360 nan 0.000 0.471 269 M N 0.595 120.194 119.600 -0.002 0.000 2.082 269 M HA -0.238 4.242 4.480 0.000 0.000 0.258 269 M C 2.084 178.381 176.300 -0.004 0.000 1.071 269 M CA 2.435 57.735 55.300 0.000 0.000 1.103 269 M CB -0.535 32.072 32.600 0.012 0.000 1.307 269 M HN 0.194 nan 8.290 nan 0.000 0.409 270 A N 0.061 122.881 122.820 -0.000 0.000 1.940 270 A HA -0.266 4.055 4.320 0.000 0.000 0.221 270 A C 2.071 179.645 177.584 -0.017 0.000 1.190 270 A CA 2.549 54.584 52.037 -0.003 0.000 0.647 270 A CB -0.811 18.188 19.000 -0.002 0.000 0.821 270 A HN 0.664 nan 8.150 nan 0.000 0.457 271 M N -0.823 118.767 119.600 -0.018 0.000 2.200 271 M HA 0.059 4.539 4.480 0.000 0.000 0.265 271 M C 2.130 178.411 176.300 -0.032 0.000 1.066 271 M CA 0.799 56.084 55.300 -0.024 0.000 1.127 271 M CB -1.594 30.994 32.600 -0.021 0.000 1.379 271 M HN 0.394 nan 8.290 nan 0.000 0.420 272 L N -0.353 120.852 121.223 -0.030 0.000 1.990 272 L HA -0.276 4.064 4.340 0.000 0.000 0.213 272 L C 2.401 179.238 176.870 -0.056 0.000 1.072 272 L CA 1.216 56.033 54.840 -0.038 0.000 0.755 272 L CB -0.575 41.467 42.059 -0.028 0.000 0.889 272 L HN 0.177 nan 8.230 nan 0.000 0.432 273 I N -0.069 120.466 120.570 -0.058 0.000 2.118 273 I HA -0.337 3.833 4.170 0.000 0.000 0.241 273 I C 2.699 178.747 176.117 -0.115 0.000 1.070 273 I CA 1.733 62.973 61.300 -0.100 0.000 1.327 273 I CB -0.632 37.318 38.000 -0.083 0.000 1.034 273 I HN 0.209 nan 8.210 nan 0.000 0.405 274 A N -0.762 122.011 122.820 -0.077 0.000 1.948 274 A HA -0.341 3.979 4.320 0.000 0.000 0.220 274 A C 2.237 179.787 177.584 -0.056 0.000 1.177 274 A CA 2.031 54.031 52.037 -0.061 0.000 0.636 274 A CB -0.748 18.228 19.000 -0.040 0.000 0.815 274 A HN 0.477 nan 8.150 nan 0.000 0.449 275 Q N -0.227 119.538 119.800 -0.059 0.000 2.077 275 Q HA -0.052 4.288 4.340 0.000 0.000 0.206 275 Q C 1.346 177.302 176.000 -0.073 0.000 0.989 275 Q CA 1.295 57.062 55.803 -0.060 0.000 0.853 275 Q CB -0.587 28.113 28.738 -0.062 0.000 0.907 275 Q HN 0.643 nan 8.270 nan 0.000 0.418 276 A N 0.081 122.841 122.820 -0.100 0.000 2.752 276 A HA 0.414 4.734 4.320 0.000 0.000 0.292 276 A C 0.223 177.743 177.584 -0.106 0.000 1.597 276 A CA 0.550 52.512 52.037 -0.126 0.000 1.241 276 A CB -2.085 16.794 19.000 -0.201 0.000 1.061 276 A HN 0.825 nan 8.150 nan 0.000 0.576 277 L N 0.000 121.186 121.223 -0.062 0.000 2.949 277 L HA 0.000 4.340 4.340 0.000 0.000 0.249 277 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 277 L CB 0.000 42.068 42.059 0.016 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502