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 3tmk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMGRGKLILI EGLDRTGKTT QCNILYKKLQ PNCKLLKFPE RSTRIGGLIN DATA SEQUENCE EYLTDDSFQL SDQAIHLLFS ANRWEIVDKI KKDLLEGKNI VMDRYVYSGV DATA SEQUENCE AYSAAKGTNG MDLDWCLQPD VGLLKPDLTL FLSTQDVDNN AEKSGFGDER DATA SEQUENCE YETVKFQEKV KQTFMKLLDK EIRKGDESIT IVDVTNKGIQ EVEALIWQIV DATA SEQUENCE EPVLSTHIDH DKFSFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 M N 1.599 121.236 119.600 0.061 0.000 2.245 2 M HA 0.572 5.052 4.480 -0.000 0.000 0.344 2 M C 0.183 176.661 176.300 0.297 0.000 1.170 2 M CA 1.625 57.000 55.300 0.125 0.000 1.135 2 M CB 0.692 33.335 32.600 0.072 0.000 1.574 2 M HN 0.954 nan 8.290 nan 0.000 0.452 3 G N 3.356 112.329 108.800 0.288 0.000 2.435 3 G HA2 0.336 4.295 3.960 -0.000 0.000 0.296 3 G HA3 0.336 4.295 3.960 -0.000 0.000 0.296 3 G C -1.641 173.269 174.900 0.018 0.000 1.240 3 G CA -1.022 44.134 45.100 0.093 0.000 0.872 3 G HN 0.840 nan 8.290 nan 0.000 0.480 4 R N -0.215 120.206 120.500 -0.131 0.000 2.531 4 R HA 0.634 4.973 4.340 -0.000 0.000 0.273 4 R C 0.712 177.018 176.300 0.011 0.000 1.070 4 R CA 0.167 56.229 56.100 -0.064 0.000 1.112 4 R CB 0.677 30.879 30.300 -0.163 0.000 1.049 4 R HN 0.872 nan 8.270 nan 0.000 0.508 5 G N 1.411 110.242 108.800 0.051 0.000 2.684 5 G HA2 0.165 4.125 3.960 -0.000 0.000 0.255 5 G HA3 0.165 4.125 3.960 -0.000 0.000 0.255 5 G C -0.663 174.272 174.900 0.059 0.000 1.219 5 G CA -0.615 44.528 45.100 0.071 0.000 0.901 5 G HN 0.438 nan 8.290 nan 0.000 0.548 6 K N -0.465 119.971 120.400 0.061 0.000 2.207 6 K HA 0.390 4.710 4.320 -0.000 0.000 0.255 6 K C -1.023 175.607 176.600 0.050 0.000 0.941 6 K CA -1.049 55.266 56.287 0.047 0.000 0.825 6 K CB 2.215 34.735 32.500 0.033 0.000 1.119 6 K HN 0.256 nan 8.250 nan 0.000 0.430 7 L N 4.017 125.267 121.223 0.045 0.000 2.259 7 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 7 L C -0.948 175.927 176.870 0.009 0.000 1.051 7 L CA -0.239 54.611 54.840 0.017 0.000 0.824 7 L CB 0.068 42.127 42.059 -0.001 0.000 1.206 7 L HN 0.478 nan 8.230 nan 0.000 0.429 8 I N 5.853 126.432 120.570 0.013 0.000 2.339 8 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 8 I C -0.646 175.488 176.117 0.029 0.000 0.994 8 I CA -0.415 60.901 61.300 0.028 0.000 1.191 8 I CB 1.620 39.646 38.000 0.043 0.000 1.343 8 I HN 0.466 nan 8.210 nan 0.000 0.458 9 L N 8.323 129.580 121.223 0.058 0.000 2.329 9 L HA 0.672 5.012 4.340 -0.000 0.000 0.279 9 L C -1.131 175.806 176.870 0.112 0.000 1.014 9 L CA -0.239 54.656 54.840 0.093 0.000 0.814 9 L CB 1.251 43.408 42.059 0.164 0.000 1.257 9 L HN 0.361 nan 8.230 nan 0.000 0.424 10 I N 4.702 125.337 120.570 0.108 0.000 2.389 10 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 10 I C -0.071 176.117 176.117 0.118 0.000 0.999 10 I CA -0.099 61.251 61.300 0.084 0.000 1.129 10 I CB 1.501 39.530 38.000 0.048 0.000 1.288 10 I HN 0.571 nan 8.210 nan 0.000 0.444 11 E N 3.384 123.646 120.200 0.102 0.000 2.339 11 E HA 0.908 5.258 4.350 -0.000 0.000 0.262 11 E C -0.308 176.193 176.600 -0.164 0.000 0.934 11 E CA -0.842 55.638 56.400 0.132 0.000 0.802 11 E CB 2.531 32.414 29.700 0.306 0.000 1.275 11 E HN 0.733 nan 8.360 nan 0.000 0.427 12 G N -0.022 108.661 108.800 -0.195 0.000 2.336 12 G HA2 0.184 4.144 3.960 -0.000 0.000 0.300 12 G HA3 0.184 4.144 3.960 -0.000 0.000 0.300 12 G C -1.000 173.893 174.900 -0.012 0.000 1.375 12 G CA -0.930 43.866 45.100 -0.507 0.000 0.885 12 G HN 0.296 nan 8.290 nan 0.000 0.599 13 L N 0.034 121.259 121.223 0.003 0.000 2.475 13 L HA 0.296 4.636 4.340 -0.000 0.000 0.212 13 L C 0.571 177.600 176.870 0.265 0.000 1.204 13 L CA -0.571 54.429 54.840 0.267 0.000 0.843 13 L CB 0.191 42.352 42.059 0.169 0.000 1.360 13 L HN 0.488 nan 8.230 nan 0.000 0.527 14 D N 0.801 121.409 120.400 0.346 0.000 2.341 14 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 14 D C -0.118 176.311 176.300 0.215 0.000 1.106 14 D CA -0.165 54.023 54.000 0.313 0.000 0.905 14 D CB 0.734 41.796 40.800 0.436 0.000 1.202 14 D HN 0.329 nan 8.370 nan 0.000 0.426 15 R N 0.977 121.578 120.500 0.168 0.000 3.209 15 R HA -0.131 4.209 4.340 -0.000 0.000 0.252 15 R C 0.379 176.694 176.300 0.025 0.000 0.958 15 R CA 0.551 56.707 56.100 0.094 0.000 0.651 15 R CB -2.961 27.387 30.300 0.080 0.000 1.142 15 R HN 0.684 nan 8.270 nan 0.000 0.441 16 T N -4.404 110.157 114.554 0.011 0.000 3.393 16 T HA 0.389 4.739 4.350 -0.000 0.000 0.298 16 T C 1.046 175.721 174.700 -0.042 0.000 1.004 16 T CA 0.449 62.522 62.100 -0.045 0.000 0.956 16 T CB 1.144 69.949 68.868 -0.106 0.000 1.182 16 T HN 0.854 nan 8.240 nan 0.000 0.497 17 G N 2.394 111.188 108.800 -0.010 0.000 2.203 17 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 17 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 17 G C 0.886 175.786 174.900 -0.001 0.000 1.012 17 G CA 0.806 45.904 45.100 -0.004 0.000 0.749 17 G HN 0.607 nan 8.290 nan 0.000 0.512 18 K N -0.636 119.766 120.400 0.003 0.000 2.026 18 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 18 K C 2.638 179.253 176.600 0.024 0.000 1.048 18 K CA 1.797 58.091 56.287 0.011 0.000 0.929 18 K CB -0.463 32.053 32.500 0.026 0.000 0.713 18 K HN 0.384 nan 8.250 nan 0.000 0.439 19 T N 1.198 115.770 114.554 0.029 0.000 2.652 19 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 19 T C 2.045 176.760 174.700 0.025 0.000 1.039 19 T CA 2.061 64.176 62.100 0.024 0.000 1.153 19 T CB -0.642 68.242 68.868 0.026 0.000 0.863 19 T HN 0.283 nan 8.240 nan 0.000 0.428 20 T N 2.329 116.897 114.554 0.024 0.000 2.597 20 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 20 T C 2.188 176.905 174.700 0.029 0.000 1.053 20 T CA 1.301 63.416 62.100 0.024 0.000 1.165 20 T CB -0.407 68.471 68.868 0.016 0.000 0.863 20 T HN 0.301 nan 8.240 nan 0.000 0.427 21 Q N 0.124 119.940 119.800 0.026 0.000 2.124 21 Q HA -0.048 4.291 4.340 -0.000 0.000 0.202 21 Q C 2.751 178.784 176.000 0.055 0.000 0.977 21 Q CA 0.972 56.795 55.803 0.035 0.000 0.850 21 Q CB -1.147 27.606 28.738 0.025 0.000 0.901 21 Q HN 0.564 nan 8.270 nan 0.000 0.429 22 C N 1.215 120.545 119.300 0.050 0.000 2.429 22 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 22 C C 2.463 177.513 174.990 0.101 0.000 1.262 22 C CA 0.421 59.474 59.018 0.060 0.000 1.733 22 C CB -0.993 26.761 27.740 0.023 0.000 2.010 22 C HN 0.538 nan 8.230 nan 0.000 0.483 23 N N 0.872 119.629 118.700 0.094 0.000 2.106 23 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 23 N C 1.628 177.228 175.510 0.151 0.000 1.029 23 N CA 1.275 54.422 53.050 0.163 0.000 0.848 23 N CB -0.316 38.234 38.487 0.106 0.000 1.007 23 N HN 0.499 nan 8.380 nan 0.000 0.423 24 I N 0.967 121.583 120.570 0.078 0.000 2.127 24 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 24 I C 2.367 178.506 176.117 0.036 0.000 1.075 24 I CA 0.850 62.169 61.300 0.031 0.000 1.334 24 I CB -0.244 37.764 38.000 0.014 0.000 1.040 24 I HN 0.067 nan 8.210 nan 0.000 0.405 25 L N 0.207 121.481 121.223 0.084 0.000 2.042 25 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 25 L C 2.497 179.452 176.870 0.142 0.000 1.076 25 L CA 1.923 56.835 54.840 0.119 0.000 0.749 25 L CB -0.971 41.184 42.059 0.159 0.000 0.893 25 L HN 0.299 nan 8.230 nan 0.000 0.432 26 Y N 0.445 120.759 120.300 0.023 0.000 2.128 26 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 26 Y C 2.462 178.362 175.900 0.000 0.000 1.154 26 Y CA 2.214 60.322 58.100 0.015 0.000 1.149 26 Y CB -0.419 38.043 38.460 0.004 0.000 0.976 26 Y HN 0.167 nan 8.280 nan 0.000 0.505 27 K N 0.245 120.505 120.400 -0.233 0.000 2.057 27 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 27 K C 2.200 178.660 176.600 -0.234 0.000 1.049 27 K CA 1.788 57.867 56.287 -0.347 0.000 0.931 27 K CB -0.193 32.201 32.500 -0.176 0.000 0.714 27 K HN 0.164 nan 8.250 nan 0.000 0.440 28 K N 0.583 120.892 120.400 -0.152 0.000 2.063 28 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 28 K C 1.518 178.054 176.600 -0.106 0.000 1.048 28 K CA 1.258 57.445 56.287 -0.166 0.000 0.928 28 K CB 0.039 32.410 32.500 -0.215 0.000 0.713 28 K HN 0.068 nan 8.250 nan 0.000 0.442 29 L N 0.651 121.851 121.223 -0.038 0.000 2.591 29 L HA 0.051 4.391 4.340 -0.000 0.000 0.228 29 L C 0.553 177.407 176.870 -0.027 0.000 1.133 29 L CA -0.110 54.743 54.840 0.022 0.000 0.880 29 L CB -0.084 42.043 42.059 0.112 0.000 1.033 29 L HN 0.186 nan 8.230 nan 0.000 0.450 30 Q N 1.303 121.023 119.800 -0.133 0.000 2.421 30 Q HA 0.030 4.370 4.340 -0.000 0.000 0.255 30 Q C -1.101 174.851 176.000 -0.080 0.000 1.013 30 Q CA -0.967 54.748 55.803 -0.146 0.000 0.895 30 Q CB 0.865 29.428 28.738 -0.291 0.000 1.271 30 Q HN 0.015 nan 8.270 nan 0.000 0.460 31 P HA -0.096 nan 4.420 nan 0.000 0.222 31 P C 0.177 177.482 177.300 0.008 0.000 1.157 31 P CA 0.784 63.864 63.100 -0.033 0.000 0.816 31 P CB 0.143 31.833 31.700 -0.017 0.000 0.813 32 N N 0.245 118.958 118.700 0.021 0.000 3.085 32 N HA 0.053 4.793 4.740 -0.000 0.000 0.313 32 N C -1.011 174.544 175.510 0.075 0.000 1.277 32 N CA 0.025 53.103 53.050 0.047 0.000 1.150 32 N CB -0.481 38.031 38.487 0.043 0.000 1.437 32 N HN 0.092 nan 8.380 nan 0.000 0.558 33 C N 0.999 120.364 119.300 0.109 0.000 3.171 33 C HA 0.447 4.907 4.460 -0.000 0.000 0.336 33 C C -1.395 173.763 174.990 0.280 0.000 1.198 33 C CA -0.867 58.257 59.018 0.175 0.000 1.319 33 C CB 1.568 29.425 27.740 0.194 0.000 1.682 33 C HN 0.299 nan 8.230 nan 0.000 0.497 34 K N 2.612 123.119 120.400 0.178 0.000 2.281 34 K HA 0.735 5.054 4.320 -0.000 0.000 0.242 34 K C -1.415 175.090 176.600 -0.158 0.000 0.971 34 K CA -0.626 55.691 56.287 0.050 0.000 0.834 34 K CB 2.108 34.609 32.500 0.001 0.000 1.181 34 K HN 0.601 nan 8.250 nan 0.000 0.435 35 L N 2.523 123.471 121.223 -0.458 0.000 2.362 35 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 35 L C -1.613 175.052 176.870 -0.340 0.000 0.998 35 L CA -0.795 53.724 54.840 -0.533 0.000 0.820 35 L CB 1.454 42.902 42.059 -1.019 0.000 1.270 35 L HN 0.506 nan 8.230 nan 0.000 0.415 36 L N 4.599 125.659 121.223 -0.272 0.000 2.401 36 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 36 L C -1.342 175.333 176.870 -0.325 0.000 0.991 36 L CA -0.344 54.305 54.840 -0.317 0.000 0.818 36 L CB 1.818 43.679 42.059 -0.329 0.000 1.321 36 L HN 0.725 nan 8.230 nan 0.000 0.413 37 K N 3.375 123.538 120.400 -0.395 0.000 2.427 37 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 37 K C -1.946 174.426 176.600 -0.380 0.000 0.931 37 K CA -0.483 55.643 56.287 -0.269 0.000 0.793 37 K CB 1.368 33.787 32.500 -0.135 0.000 1.211 37 K HN 0.471 nan 8.250 nan 0.000 0.426 38 F N 3.750 123.745 119.950 0.074 0.000 2.520 38 F HA 0.410 4.937 4.527 -0.000 0.000 0.322 38 F C -1.889 173.989 175.800 0.130 0.000 1.103 38 F CA -2.337 55.729 58.000 0.111 0.000 0.926 38 F CB 1.568 40.659 39.000 0.152 0.000 1.154 38 F HN 0.382 nan 8.300 nan 0.000 0.453 39 P HA -0.012 nan 4.420 nan 0.000 0.268 39 P C -0.435 176.985 177.300 0.199 0.000 1.205 39 P CA -0.108 63.227 63.100 0.392 0.000 0.771 39 P CB 0.926 32.805 31.700 0.297 0.000 0.858 40 E N 3.469 123.793 120.200 0.207 0.000 1.861 40 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 40 E C 0.764 177.384 176.600 0.033 0.000 1.137 40 E CA -0.164 56.251 56.400 0.025 0.000 0.944 40 E CB 0.032 29.734 29.700 0.004 0.000 1.092 40 E HN 0.284 nan 8.360 nan 0.000 0.420 41 R N 0.817 121.319 120.500 0.003 0.000 2.339 41 R HA -0.070 4.270 4.340 -0.000 0.000 0.199 41 R C 2.051 178.337 176.300 -0.023 0.000 1.018 41 R CA 0.890 56.979 56.100 -0.019 0.000 1.036 41 R CB 0.025 30.308 30.300 -0.029 0.000 0.899 41 R HN 0.278 nan 8.270 nan 0.000 0.473 42 S N 0.174 115.864 115.700 -0.017 0.000 2.489 42 S HA -0.079 4.390 4.470 -0.000 0.000 0.228 42 S C 1.220 175.816 174.600 -0.007 0.000 0.995 42 S CA 0.547 58.737 58.200 -0.015 0.000 0.934 42 S CB -0.237 62.952 63.200 -0.018 0.000 0.771 42 S HN 0.336 nan 8.310 nan 0.000 0.522 43 T N -0.396 114.158 114.554 0.001 0.000 2.816 43 T HA 0.425 4.774 4.350 -0.000 0.000 0.282 43 T C 1.239 175.937 174.700 -0.003 0.000 0.993 43 T CA -0.933 61.171 62.100 0.007 0.000 0.994 43 T CB 0.761 69.644 68.868 0.025 0.000 1.025 43 T HN 0.106 nan 8.240 nan 0.000 0.529 44 R N 0.583 121.084 120.500 0.002 0.000 2.073 44 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 44 R C 2.340 178.633 176.300 -0.011 0.000 1.134 44 R CA 1.256 57.355 56.100 -0.001 0.000 0.952 44 R CB -1.216 29.089 30.300 0.007 0.000 0.850 44 R HN 0.717 nan 8.270 nan 0.000 0.433 45 I N 0.730 121.294 120.570 -0.010 0.000 2.286 45 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 45 I C 2.555 178.630 176.117 -0.071 0.000 1.115 45 I CA 1.569 62.850 61.300 -0.031 0.000 1.392 45 I CB -0.648 37.344 38.000 -0.015 0.000 1.065 45 I HN 0.279 nan 8.210 nan 0.000 0.418 46 G N 0.244 109.018 108.800 -0.044 0.000 2.422 46 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 46 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 46 G C 1.723 176.568 174.900 -0.092 0.000 1.146 46 G CA 0.783 45.847 45.100 -0.059 0.000 0.769 46 G HN 0.500 nan 8.290 nan 0.000 0.547 47 G N 0.829 109.588 108.800 -0.069 0.000 2.422 47 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 47 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 47 G C 1.785 176.610 174.900 -0.126 0.000 1.146 47 G CA 0.690 45.745 45.100 -0.076 0.000 0.769 47 G HN 0.429 nan 8.290 nan 0.000 0.547 48 L N -0.066 121.083 121.223 -0.123 0.000 2.056 48 L HA 0.029 4.368 4.340 -0.000 0.000 0.207 48 L C 2.811 179.431 176.870 -0.417 0.000 1.078 48 L CA 0.571 55.300 54.840 -0.185 0.000 0.749 48 L CB -0.396 41.654 42.059 -0.016 0.000 0.901 48 L HN 0.163 nan 8.230 nan 0.000 0.433 49 I N 0.338 120.698 120.570 -0.350 0.000 2.208 49 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 49 I C 2.350 178.268 176.117 -0.332 0.000 1.097 49 I CA 1.680 62.705 61.300 -0.459 0.000 1.363 49 I CB -0.363 37.304 38.000 -0.554 0.000 1.051 49 I HN 0.355 nan 8.210 nan 0.000 0.413 50 N N 0.890 119.440 118.700 -0.250 0.000 2.084 50 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 50 N C 1.771 177.139 175.510 -0.238 0.000 1.030 50 N CA 1.528 54.467 53.050 -0.184 0.000 0.849 50 N CB -0.020 38.393 38.487 -0.124 0.000 1.012 50 N HN 0.293 nan 8.380 nan 0.000 0.423 51 E N -1.036 118.965 120.200 -0.331 0.000 2.118 51 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 51 E C 1.595 177.866 176.600 -0.548 0.000 0.992 51 E CA 1.097 57.262 56.400 -0.391 0.000 0.804 51 E CB -0.306 29.144 29.700 -0.416 0.000 0.741 51 E HN 0.565 nan 8.360 nan 0.000 0.458 52 Y N 1.354 121.090 120.300 -0.941 0.000 2.181 52 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 52 Y C 2.012 177.708 175.900 -0.339 0.000 1.146 52 Y CA 1.356 59.059 58.100 -0.663 0.000 1.164 52 Y CB -0.109 37.999 38.460 -0.586 0.000 0.982 52 Y HN -0.072 nan 8.280 nan 0.000 0.515 53 L N -0.646 120.437 121.223 -0.233 0.000 2.109 53 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 53 L C 2.357 179.082 176.870 -0.240 0.000 1.086 53 L CA 1.840 56.531 54.840 -0.248 0.000 0.760 53 L CB -0.657 41.328 42.059 -0.123 0.000 0.910 53 L HN 0.378 nan 8.230 nan 0.000 0.437 54 T N -5.460 108.976 114.554 -0.196 0.000 3.044 54 T HA 0.034 4.383 4.350 -0.000 0.000 0.250 54 T C 0.413 175.037 174.700 -0.126 0.000 1.081 54 T CA -0.167 61.846 62.100 -0.144 0.000 1.040 54 T CB 0.169 68.974 68.868 -0.105 0.000 0.962 54 T HN -0.019 nan 8.240 nan 0.000 0.506 55 D N 2.017 122.334 120.400 -0.138 0.000 2.469 55 D HA 0.236 4.875 4.640 -0.000 0.000 0.251 55 D C 0.053 176.315 176.300 -0.063 0.000 1.173 55 D CA -0.615 53.344 54.000 -0.069 0.000 0.882 55 D CB 1.546 42.345 40.800 -0.001 0.000 1.129 55 D HN 0.131 nan 8.370 nan 0.000 0.549 56 D N 1.237 121.591 120.400 -0.077 0.000 2.309 56 D HA -0.188 4.452 4.640 -0.000 0.000 0.212 56 D C 1.508 177.792 176.300 -0.028 0.000 0.968 56 D CA 0.988 54.940 54.000 -0.080 0.000 0.882 56 D CB -0.179 40.576 40.800 -0.075 0.000 0.918 56 D HN 0.252 nan 8.370 nan 0.000 0.503 57 S N -0.608 115.096 115.700 0.007 0.000 2.428 57 S HA -0.081 4.388 4.470 -0.000 0.000 0.230 57 S C 0.687 175.311 174.600 0.041 0.000 1.014 57 S CA -0.517 57.692 58.200 0.015 0.000 0.957 57 S CB -0.914 62.295 63.200 0.016 0.000 0.784 57 S HN 0.214 nan 8.310 nan 0.000 0.499 58 F N 4.751 124.663 119.950 -0.064 0.000 2.490 58 F HA 0.270 4.797 4.527 -0.000 0.000 0.357 58 F C 0.302 176.092 175.800 -0.017 0.000 1.166 58 F CA -0.628 57.352 58.000 -0.032 0.000 1.116 58 F CB 0.136 39.118 39.000 -0.029 0.000 1.171 58 F HN 0.217 nan 8.300 nan 0.000 0.576 59 Q N 6.973 126.676 119.800 -0.162 0.000 2.257 59 Q HA 0.546 4.886 4.340 -0.000 0.000 0.255 59 Q C -1.357 174.618 176.000 -0.041 0.000 0.920 59 Q CA -0.980 54.806 55.803 -0.029 0.000 0.927 59 Q CB 2.577 31.278 28.738 -0.061 0.000 1.229 59 Q HN 0.651 nan 8.270 nan 0.000 0.433 60 L N 1.259 122.620 121.223 0.231 0.000 2.549 60 L HA 0.266 4.606 4.340 -0.000 0.000 0.259 60 L C -0.464 176.550 176.870 0.240 0.000 0.934 60 L CA -0.243 54.737 54.840 0.233 0.000 0.865 60 L CB 2.300 44.622 42.059 0.438 0.000 1.352 60 L HN 0.752 nan 8.230 nan 0.000 0.410 61 S N 1.992 117.775 115.700 0.138 0.000 2.573 61 S HA 0.110 4.580 4.470 -0.000 0.000 0.277 61 S C 0.661 175.350 174.600 0.148 0.000 1.346 61 S CA 0.124 58.397 58.200 0.122 0.000 1.034 61 S CB 0.545 63.789 63.200 0.074 0.000 0.879 61 S HN 0.693 nan 8.310 nan 0.000 0.528 62 D N 2.009 122.497 120.400 0.147 0.000 2.133 62 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 62 D C 2.027 178.449 176.300 0.204 0.000 0.997 62 D CA 1.816 55.921 54.000 0.175 0.000 0.840 62 D CB -0.333 40.540 40.800 0.121 0.000 0.947 62 D HN 0.726 nan 8.370 nan 0.000 0.452 63 Q N 0.274 120.167 119.800 0.154 0.000 2.119 63 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 63 Q C 2.101 178.293 176.000 0.320 0.000 0.972 63 Q CA 1.387 57.359 55.803 0.280 0.000 0.847 63 Q CB -0.288 28.536 28.738 0.143 0.000 0.903 63 Q HN 0.263 nan 8.270 nan 0.000 0.433 64 A N 0.523 123.454 122.820 0.186 0.000 1.845 64 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 64 A C 2.060 179.696 177.584 0.087 0.000 1.195 64 A CA 1.412 53.528 52.037 0.131 0.000 0.616 64 A CB -0.747 18.308 19.000 0.092 0.000 0.832 64 A HN 0.377 nan 8.150 nan 0.000 0.443 65 I N -0.541 120.041 120.570 0.021 0.000 2.286 65 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 65 I C 2.161 178.316 176.117 0.064 0.000 1.115 65 I CA 2.255 63.458 61.300 -0.162 0.000 1.392 65 I CB -0.736 36.887 38.000 -0.628 0.000 1.065 65 I HN 0.594 nan 8.210 nan 0.000 0.418 66 H N 0.137 119.310 119.070 0.171 0.000 2.387 66 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 66 H C 2.009 177.442 175.328 0.175 0.000 1.099 66 H CA 2.212 58.414 56.048 0.256 0.000 1.315 66 H CB -0.201 29.740 29.762 0.297 0.000 1.380 66 H HN 0.403 nan 8.280 nan 0.000 0.513 67 L N -0.419 120.851 121.223 0.078 0.000 2.240 67 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 67 L C 2.304 179.154 176.870 -0.033 0.000 1.106 67 L CA 0.327 55.165 54.840 -0.003 0.000 0.793 67 L CB -0.161 41.947 42.059 0.083 0.000 0.927 67 L HN 0.318 nan 8.230 nan 0.000 0.446 68 L N -1.377 119.820 121.223 -0.044 0.000 2.056 68 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 68 L C 2.542 179.349 176.870 -0.105 0.000 1.078 68 L CA 1.267 56.049 54.840 -0.097 0.000 0.749 68 L CB -0.475 41.473 42.059 -0.185 0.000 0.901 68 L HN 0.131 nan 8.230 nan 0.000 0.433 69 F N -0.027 119.822 119.950 -0.168 0.000 2.126 69 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 69 F C 3.037 178.685 175.800 -0.254 0.000 1.096 69 F CA 1.900 59.784 58.000 -0.194 0.000 1.255 69 F CB -0.699 38.164 39.000 -0.229 0.000 0.997 69 F HN 0.040 nan 8.300 nan 0.000 0.479 70 S N -0.394 115.250 115.700 -0.094 0.000 2.368 70 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 70 S C 2.302 176.913 174.600 0.017 0.000 1.029 70 S CA 1.002 59.107 58.200 -0.158 0.000 0.988 70 S CB -0.567 62.539 63.200 -0.157 0.000 0.838 70 S HN 0.281 nan 8.310 nan 0.000 0.462 71 A N 2.067 124.937 122.820 0.083 0.000 1.972 71 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 71 A C 2.083 179.739 177.584 0.120 0.000 1.169 71 A CA 1.681 53.811 52.037 0.155 0.000 0.635 71 A CB -1.129 17.906 19.000 0.059 0.000 0.810 71 A HN 0.779 nan 8.150 nan 0.000 0.446 72 N N -0.441 118.285 118.700 0.044 0.000 2.223 72 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 72 N C 1.905 177.471 175.510 0.092 0.000 1.016 72 N CA 1.184 54.282 53.050 0.079 0.000 0.863 72 N CB -0.085 38.450 38.487 0.080 0.000 0.983 72 N HN 0.551 nan 8.380 nan 0.000 0.429 73 R N -0.845 119.557 120.500 -0.164 0.000 2.093 73 R HA -0.044 4.295 4.340 -0.000 0.000 0.224 73 R C 1.911 178.146 176.300 -0.109 0.000 1.101 73 R CA 1.081 56.953 56.100 -0.381 0.000 0.979 73 R CB -0.295 29.504 30.300 -0.835 0.000 0.877 73 R HN 0.334 nan 8.270 nan 0.000 0.441 74 W N 2.183 123.442 121.300 -0.069 0.000 2.392 74 W HA -0.146 4.514 4.660 -0.000 0.000 0.279 74 W C 1.773 178.303 176.519 0.019 0.000 1.225 74 W CA 0.970 58.299 57.345 -0.027 0.000 1.233 74 W CB 0.123 29.549 29.460 -0.057 0.000 1.122 74 W HN 0.258 nan 8.180 nan 0.000 0.561 75 E N -0.525 119.823 120.200 0.246 0.000 2.511 75 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 75 E C 1.391 178.089 176.600 0.164 0.000 1.066 75 E CA 0.805 57.310 56.400 0.176 0.000 0.871 75 E CB -0.262 29.516 29.700 0.130 0.000 0.863 75 E HN 0.344 nan 8.360 nan 0.000 0.520 76 I N -0.148 120.540 120.570 0.196 0.000 4.471 76 I HA -0.041 4.129 4.170 -0.000 0.000 0.326 76 I C 1.869 178.084 176.117 0.163 0.000 1.300 76 I CA -0.041 61.371 61.300 0.186 0.000 1.237 76 I CB 0.898 39.061 38.000 0.272 0.000 1.195 76 I HN -0.009 nan 8.210 nan 0.000 0.427 77 V N 1.404 121.413 119.914 0.158 0.000 2.453 77 V HA -0.313 3.806 4.120 -0.000 0.000 0.252 77 V C 1.893 178.038 176.094 0.086 0.000 1.068 77 V CA 2.382 64.746 62.300 0.107 0.000 1.070 77 V CB -0.321 31.527 31.823 0.041 0.000 0.664 77 V HN 0.395 nan 8.190 nan 0.000 0.461 78 D N -0.569 119.895 120.400 0.107 0.000 2.178 78 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 78 D C 2.223 178.558 176.300 0.059 0.000 0.974 78 D CA 0.836 54.885 54.000 0.081 0.000 0.841 78 D CB -0.195 40.656 40.800 0.086 0.000 0.953 78 D HN 0.299 nan 8.370 nan 0.000 0.478 79 K N 0.802 121.239 120.400 0.062 0.000 2.025 79 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 79 K C 2.290 178.912 176.600 0.036 0.000 1.049 79 K CA 0.380 56.695 56.287 0.047 0.000 0.933 79 K CB -0.602 31.925 32.500 0.044 0.000 0.714 79 K HN 0.211 nan 8.250 nan 0.000 0.438 80 I N 1.018 121.608 120.570 0.034 0.000 2.091 80 I HA -0.371 3.799 4.170 -0.000 0.000 0.239 80 I C 2.595 178.711 176.117 -0.002 0.000 1.061 80 I CA 1.641 62.947 61.300 0.011 0.000 1.317 80 I CB -0.304 37.698 38.000 0.004 0.000 1.031 80 I HN 0.207 nan 8.210 nan 0.000 0.401 81 K N 1.278 121.655 120.400 -0.038 0.000 2.063 81 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 81 K C 2.244 178.877 176.600 0.054 0.000 1.048 81 K CA 1.788 58.029 56.287 -0.076 0.000 0.928 81 K CB -0.114 32.307 32.500 -0.132 0.000 0.713 81 K HN 0.144 nan 8.250 nan 0.000 0.442 82 K N 0.297 120.730 120.400 0.055 0.000 2.057 82 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 82 K C 1.387 178.033 176.600 0.077 0.000 1.049 82 K CA 2.013 58.343 56.287 0.073 0.000 0.931 82 K CB -0.071 32.464 32.500 0.058 0.000 0.714 82 K HN 0.156 nan 8.250 nan 0.000 0.440 83 D N 1.054 121.493 120.400 0.065 0.000 2.097 83 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 83 D C 2.082 178.432 176.300 0.084 0.000 0.989 83 D CA 1.118 55.156 54.000 0.063 0.000 0.827 83 D CB -0.225 40.602 40.800 0.047 0.000 0.966 83 D HN 0.222 nan 8.370 nan 0.000 0.456 84 L N 0.381 121.670 121.223 0.111 0.000 2.012 84 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 84 L C 2.574 179.531 176.870 0.144 0.000 1.073 84 L CA 0.804 55.735 54.840 0.151 0.000 0.748 84 L CB -0.430 41.787 42.059 0.263 0.000 0.891 84 L HN 0.041 nan 8.230 nan 0.000 0.431 85 L N -0.647 120.679 121.223 0.171 0.000 2.265 85 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 85 L C 2.161 179.079 176.870 0.080 0.000 1.117 85 L CA 0.955 55.872 54.840 0.128 0.000 0.782 85 L CB -0.436 41.717 42.059 0.156 0.000 0.914 85 L HN 0.323 nan 8.230 nan 0.000 0.441 86 E N -0.215 120.032 120.200 0.077 0.000 2.502 86 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 86 E C 1.417 178.051 176.600 0.056 0.000 1.062 86 E CA 0.494 56.930 56.400 0.060 0.000 0.867 86 E CB 0.207 29.941 29.700 0.056 0.000 0.888 86 E HN 0.560 nan 8.360 nan 0.000 0.510 87 G N 1.919 110.757 108.800 0.062 0.000 2.176 87 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 87 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 87 G C -0.009 174.931 174.900 0.067 0.000 0.986 87 G CA -0.227 44.910 45.100 0.061 0.000 0.643 87 G HN 0.139 nan 8.290 nan 0.000 0.522 88 K N 1.273 121.715 120.400 0.069 0.000 2.276 88 K HA 0.381 4.701 4.320 -0.000 0.000 0.283 88 K C 0.139 176.785 176.600 0.077 0.000 1.044 88 K CA -0.738 55.592 56.287 0.071 0.000 0.944 88 K CB 0.630 33.171 32.500 0.069 0.000 1.012 88 K HN 0.142 nan 8.250 nan 0.000 0.472 89 N N 2.000 120.748 118.700 0.081 0.000 2.399 89 N HA 0.314 5.054 4.740 -0.000 0.000 0.250 89 N C -0.286 175.271 175.510 0.078 0.000 1.272 89 N CA 0.056 53.154 53.050 0.081 0.000 0.928 89 N CB 0.624 39.166 38.487 0.092 0.000 1.158 89 N HN 0.410 nan 8.380 nan 0.000 0.463 90 I N 0.518 121.123 120.570 0.059 0.000 2.571 90 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 90 I C -0.857 175.270 176.117 0.017 0.000 1.115 90 I CA -0.796 60.521 61.300 0.027 0.000 1.045 90 I CB 2.229 40.226 38.000 -0.005 0.000 1.238 90 I HN -0.025 nan 8.210 nan 0.000 0.424 91 V N 6.671 126.589 119.914 0.006 0.000 2.370 91 V HA 0.481 4.601 4.120 -0.000 0.000 0.283 91 V C -0.141 175.920 176.094 -0.054 0.000 1.023 91 V CA -0.409 61.896 62.300 0.008 0.000 0.857 91 V CB 1.603 33.460 31.823 0.057 0.000 0.985 91 V HN 0.700 nan 8.190 nan 0.000 0.443 92 M N 4.284 123.861 119.600 -0.038 0.000 2.321 92 M HA 0.555 5.035 4.480 -0.000 0.000 0.315 92 M C -1.390 174.921 176.300 0.018 0.000 1.052 92 M CA -0.546 54.721 55.300 -0.054 0.000 0.936 92 M CB 1.864 34.407 32.600 -0.095 0.000 1.639 92 M HN 0.635 nan 8.290 nan 0.000 0.433 93 D N 5.506 125.919 120.400 0.022 0.000 2.412 93 D HA 0.467 5.107 4.640 -0.000 0.000 0.224 93 D C -0.914 175.495 176.300 0.182 0.000 1.093 93 D CA 0.635 54.683 54.000 0.080 0.000 0.850 93 D CB 0.545 41.365 40.800 0.033 0.000 1.046 93 D HN 0.747 nan 8.370 nan 0.000 0.507 94 R N 1.244 121.896 120.500 0.253 0.000 1.344 94 R HA -0.214 4.126 4.340 -0.000 0.000 0.438 94 R C -1.435 175.162 176.300 0.495 0.000 1.330 94 R CA 0.202 56.514 56.100 0.354 0.000 1.237 94 R CB -0.813 29.671 30.300 0.307 0.000 3.375 94 R HN 0.613 nan 8.270 nan 0.000 0.516 95 Y N 0.058 120.483 120.300 0.207 0.000 2.484 95 Y HA 0.204 4.754 4.550 -0.000 0.000 0.246 95 Y C 0.930 176.727 175.900 -0.171 0.000 1.814 95 Y CA 0.122 58.231 58.100 0.016 0.000 1.030 95 Y CB -0.109 38.405 38.460 0.089 0.000 3.633 95 Y HN 0.148 nan 8.280 nan 0.000 0.281 96 V N 1.242 120.724 119.914 -0.719 0.000 2.392 96 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 96 V C 1.710 177.470 176.094 -0.556 0.000 1.059 96 V CA 2.651 64.378 62.300 -0.954 0.000 1.051 96 V CB -0.879 29.879 31.823 -1.774 0.000 0.658 96 V HN 0.734 nan 8.190 nan 0.000 0.455 97 Y N -0.002 120.261 120.300 -0.062 0.000 2.242 97 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 97 Y C 2.880 178.819 175.900 0.065 0.000 1.137 97 Y CA 1.489 59.647 58.100 0.096 0.000 1.181 97 Y CB -0.890 37.790 38.460 0.367 0.000 0.989 97 Y HN 0.129 nan 8.280 nan 0.000 0.527 98 S N -0.338 115.574 115.700 0.354 0.000 2.382 98 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 98 S C 2.412 177.033 174.600 0.035 0.000 1.027 98 S CA 1.108 59.506 58.200 0.330 0.000 0.991 98 S CB -0.874 62.555 63.200 0.382 0.000 0.823 98 S HN 0.651 nan 8.310 nan 0.000 0.469 99 G N 1.153 109.869 108.800 -0.141 0.000 2.459 99 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 99 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 99 G C 1.473 176.337 174.900 -0.059 0.000 1.183 99 G CA 1.242 46.200 45.100 -0.236 0.000 0.776 99 G HN 0.428 nan 8.290 nan 0.000 0.552 100 V N 1.666 121.521 119.914 -0.097 0.000 2.237 100 V HA -0.124 3.995 4.120 -0.000 0.000 0.245 100 V C 3.369 179.376 176.094 -0.145 0.000 1.046 100 V CA 2.180 64.442 62.300 -0.064 0.000 1.007 100 V CB -1.125 30.638 31.823 -0.101 0.000 0.638 100 V HN 0.488 nan 8.190 nan 0.000 0.445 101 A N -1.192 121.425 122.820 -0.338 0.000 1.908 101 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 101 A C 2.095 179.354 177.584 -0.542 0.000 1.181 101 A CA 2.137 53.811 52.037 -0.604 0.000 0.627 101 A CB -0.840 17.295 19.000 -1.442 0.000 0.818 101 A HN 0.587 nan 8.150 nan 0.000 0.445 102 Y N 0.393 120.450 120.300 -0.405 0.000 2.200 102 Y HA -0.152 4.397 4.550 -0.000 0.000 0.290 102 Y C 3.092 178.905 175.900 -0.145 0.000 1.137 102 Y CA 1.819 59.737 58.100 -0.304 0.000 1.163 102 Y CB -0.251 38.050 38.460 -0.265 0.000 0.988 102 Y HN 0.293 nan 8.280 nan 0.000 0.518 103 S N -0.505 115.252 115.700 0.095 0.000 2.371 103 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 103 S C 2.238 176.866 174.600 0.046 0.000 1.029 103 S CA 0.884 59.167 58.200 0.139 0.000 0.978 103 S CB -0.579 62.773 63.200 0.252 0.000 0.833 103 S HN 0.480 nan 8.310 nan 0.000 0.466 104 A N 1.317 124.123 122.820 -0.024 0.000 2.067 104 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 104 A C 2.203 179.757 177.584 -0.051 0.000 1.158 104 A CA 1.355 53.368 52.037 -0.040 0.000 0.661 104 A CB -0.735 18.229 19.000 -0.060 0.000 0.801 104 A HN 0.482 nan 8.150 nan 0.000 0.452 105 A N 0.270 123.037 122.820 -0.089 0.000 2.015 105 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 105 A C 1.995 179.627 177.584 0.080 0.000 1.163 105 A CA 1.458 53.430 52.037 -0.107 0.000 0.646 105 A CB -0.353 18.430 19.000 -0.362 0.000 0.806 105 A HN 0.532 nan 8.150 nan 0.000 0.448 106 K N -1.240 119.264 120.400 0.172 0.000 2.211 106 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 106 K C 1.242 177.895 176.600 0.088 0.000 1.047 106 K CA 0.705 57.105 56.287 0.189 0.000 0.935 106 K CB -0.390 32.189 32.500 0.131 0.000 0.728 106 K HN 0.776 nan 8.250 nan 0.000 0.452 107 G N 1.844 110.667 108.800 0.038 0.000 2.176 107 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 107 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 107 G C 0.013 174.905 174.900 -0.013 0.000 1.024 107 G CA 0.427 45.532 45.100 0.008 0.000 0.755 107 G HN 0.261 nan 8.290 nan 0.000 0.507 108 T N 1.320 115.858 114.554 -0.027 0.000 2.814 108 T HA 0.247 4.597 4.350 -0.000 0.000 0.297 108 T C 0.792 175.424 174.700 -0.113 0.000 0.956 108 T CA -0.350 61.712 62.100 -0.062 0.000 1.123 108 T CB 0.620 69.447 68.868 -0.069 0.000 0.902 108 T HN 0.365 nan 8.240 nan 0.000 0.528 109 N N 2.031 120.667 118.700 -0.106 0.000 2.223 109 N HA -0.095 4.645 4.740 -0.000 0.000 0.271 109 N C 1.461 176.845 175.510 -0.210 0.000 1.315 109 N CA 1.763 54.737 53.050 -0.126 0.000 0.835 109 N CB 0.312 38.737 38.487 -0.103 0.000 1.066 109 N HN 1.040 nan 8.380 nan 0.000 0.486 110 G N 3.349 112.028 108.800 -0.201 0.000 2.245 110 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 110 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 110 G C 0.436 175.068 174.900 -0.447 0.000 0.985 110 G CA 0.335 45.256 45.100 -0.298 0.000 0.625 110 G HN 0.597 nan 8.290 nan 0.000 0.536 111 M N 2.791 122.161 119.600 -0.384 0.000 3.347 111 M HA 0.323 4.803 4.480 -0.000 0.000 0.260 111 M C 0.039 176.319 176.300 -0.034 0.000 1.362 111 M CA -0.346 54.771 55.300 -0.305 0.000 1.497 111 M CB 0.254 32.664 32.600 -0.316 0.000 1.080 111 M HN 0.437 nan 8.290 nan 0.000 0.592 112 D N 0.042 120.475 120.400 0.055 0.000 2.478 112 D HA 0.242 4.882 4.640 -0.000 0.000 0.263 112 D C 0.968 177.316 176.300 0.080 0.000 1.153 112 D CA -0.709 53.321 54.000 0.050 0.000 1.038 112 D CB 0.785 41.606 40.800 0.036 0.000 1.120 112 D HN 0.243 nan 8.370 nan 0.000 0.564 113 L N -0.397 120.845 121.223 0.031 0.000 2.021 113 L HA -0.230 4.109 4.340 -0.000 0.000 0.215 113 L C 1.710 178.599 176.870 0.031 0.000 1.074 113 L CA 1.888 56.737 54.840 0.015 0.000 0.760 113 L CB -0.462 41.599 42.059 0.004 0.000 0.889 113 L HN 0.420 nan 8.230 nan 0.000 0.433 114 D N -1.282 119.151 120.400 0.055 0.000 2.117 114 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 114 D C 1.721 178.054 176.300 0.054 0.000 0.982 114 D CA 1.099 55.130 54.000 0.050 0.000 0.828 114 D CB -0.246 40.590 40.800 0.060 0.000 0.967 114 D HN 0.442 nan 8.370 nan 0.000 0.464 115 W N 1.439 122.709 121.300 -0.050 0.000 2.354 115 W HA -0.230 4.429 4.660 -0.000 0.000 0.315 115 W C 2.352 178.823 176.519 -0.079 0.000 1.206 115 W CA 1.140 58.451 57.345 -0.057 0.000 1.290 115 W CB -0.563 28.851 29.460 -0.076 0.000 1.152 115 W HN -0.063 nan 8.180 nan 0.000 0.489 116 C N 0.348 119.664 119.300 0.027 0.000 2.403 116 C HA -0.219 4.241 4.460 -0.000 0.000 0.279 116 C C 2.706 177.612 174.990 -0.140 0.000 1.269 116 C CA 1.265 60.151 59.018 -0.220 0.000 1.774 116 C CB -1.735 25.946 27.740 -0.098 0.000 1.993 116 C HN 0.522 nan 8.230 nan 0.000 0.496 117 L N 0.589 121.729 121.223 -0.139 0.000 2.179 117 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 117 L C 2.501 179.265 176.870 -0.177 0.000 1.096 117 L CA 1.752 56.498 54.840 -0.157 0.000 0.779 117 L CB -0.731 41.268 42.059 -0.101 0.000 0.922 117 L HN 0.216 nan 8.230 nan 0.000 0.443 118 Q N 0.644 120.315 119.800 -0.214 0.000 2.062 118 Q HA -0.185 4.155 4.340 -0.000 0.000 0.209 118 Q C -0.111 175.809 176.000 -0.132 0.000 0.996 118 Q CA 2.502 58.194 55.803 -0.185 0.000 0.859 118 Q CB -2.322 26.258 28.738 -0.263 0.000 0.920 118 Q HN 0.448 nan 8.270 nan 0.000 0.415 119 P HA -0.130 nan 4.420 nan 0.000 0.217 119 P C 0.473 177.882 177.300 0.181 0.000 1.148 119 P CA 1.332 64.409 63.100 -0.038 0.000 0.828 119 P CB -0.057 31.585 31.700 -0.097 0.000 0.783 120 D N -0.869 119.505 120.400 -0.043 0.000 2.347 120 D HA 0.013 4.652 4.640 -0.000 0.000 0.213 120 D C 0.575 176.826 176.300 -0.081 0.000 0.985 120 D CA 0.164 54.027 54.000 -0.228 0.000 0.879 120 D CB -0.110 40.343 40.800 -0.580 0.000 0.919 120 D HN 0.003 nan 8.370 nan 0.000 0.526 121 V N 0.281 120.231 119.914 0.060 0.000 2.694 121 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 121 V C 1.693 177.965 176.094 0.296 0.000 1.054 121 V CA 1.486 63.873 62.300 0.145 0.000 1.161 121 V CB 0.923 32.800 31.823 0.090 0.000 0.916 121 V HN 0.514 nan 8.190 nan 0.000 0.490 122 G N 3.777 112.745 108.800 0.280 0.000 2.232 122 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 122 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 122 G C 0.100 175.202 174.900 0.337 0.000 0.996 122 G CA -0.025 45.268 45.100 0.322 0.000 0.626 122 G HN 0.550 nan 8.290 nan 0.000 0.509 123 L N 1.433 122.719 121.223 0.106 0.000 2.417 123 L HA 0.418 4.758 4.340 -0.000 0.000 0.268 123 L C 1.386 178.428 176.870 0.286 0.000 1.158 123 L CA -0.750 54.020 54.840 -0.116 0.000 0.819 123 L CB 0.844 42.582 42.059 -0.535 0.000 1.112 123 L HN 0.135 nan 8.230 nan 0.000 0.458 124 L N 3.747 125.089 121.223 0.199 0.000 2.540 124 L HA -0.018 4.322 4.340 -0.000 0.000 0.276 124 L C 0.583 177.504 176.870 0.085 0.000 1.212 124 L CA 0.438 55.261 54.840 -0.029 0.000 0.893 124 L CB 0.050 42.012 42.059 -0.162 0.000 1.138 124 L HN 0.521 nan 8.230 nan 0.000 0.491 125 K N 5.020 125.302 120.400 -0.197 0.000 2.205 125 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 125 K C -2.240 174.314 176.600 -0.077 0.000 1.027 125 K CA -1.639 54.468 56.287 -0.300 0.000 0.932 125 K CB 1.273 33.448 32.500 -0.542 0.000 1.032 125 K HN 0.250 nan 8.250 nan 0.000 0.466 126 P HA 0.038 nan 4.420 nan 0.000 0.269 126 P C 0.009 177.314 177.300 0.008 0.000 1.209 126 P CA -0.118 63.001 63.100 0.031 0.000 0.776 126 P CB 0.572 32.331 31.700 0.097 0.000 0.876 127 D N 0.545 120.948 120.400 0.006 0.000 2.219 127 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 127 D C 0.475 176.773 176.300 -0.003 0.000 0.970 127 D CA 1.441 55.435 54.000 -0.010 0.000 0.851 127 D CB 0.158 40.952 40.800 -0.010 0.000 0.943 127 D HN 0.145 nan 8.370 nan 0.000 0.488 128 L N -0.243 120.992 121.223 0.019 0.000 2.526 128 L HA 0.325 4.665 4.340 -0.000 0.000 0.263 128 L C -1.455 175.452 176.870 0.061 0.000 0.943 128 L CA -0.215 54.640 54.840 0.024 0.000 0.859 128 L CB 2.518 44.578 42.059 0.001 0.000 1.313 128 L HN -0.358 nan 8.230 nan 0.000 0.406 129 T N 5.998 120.595 114.554 0.071 0.000 2.809 129 T HA 0.667 5.017 4.350 -0.000 0.000 0.284 129 T C -0.667 174.071 174.700 0.063 0.000 0.992 129 T CA -0.246 61.917 62.100 0.105 0.000 0.957 129 T CB 0.927 69.886 68.868 0.152 0.000 0.942 129 T HN 0.492 nan 8.240 nan 0.000 0.439 130 L N 3.514 124.780 121.223 0.071 0.000 2.313 130 L HA 0.613 4.952 4.340 -0.000 0.000 0.283 130 L C -0.784 176.127 176.870 0.069 0.000 1.013 130 L CA -0.984 53.887 54.840 0.051 0.000 0.816 130 L CB 1.189 43.264 42.059 0.026 0.000 1.236 130 L HN 0.553 nan 8.230 nan 0.000 0.419 131 F N 4.769 124.660 119.950 -0.099 0.000 2.361 131 F HA 0.469 4.996 4.527 -0.000 0.000 0.364 131 F C -0.398 175.321 175.800 -0.134 0.000 1.117 131 F CA -0.675 57.227 58.000 -0.163 0.000 1.071 131 F CB 0.779 39.639 39.000 -0.235 0.000 1.188 131 F HN 0.241 nan 8.300 nan 0.000 0.464 132 L N 5.931 126.740 121.223 -0.691 0.000 2.342 132 L HA 0.261 4.601 4.340 -0.000 0.000 0.285 132 L C 0.350 176.746 176.870 -0.790 0.000 1.095 132 L CA -0.254 54.274 54.840 -0.521 0.000 0.843 132 L CB 0.457 42.321 42.059 -0.325 0.000 1.201 132 L HN 0.589 nan 8.230 nan 0.000 0.445 133 S N 2.502 117.915 115.700 -0.479 0.000 2.475 133 S HA 0.559 5.029 4.470 -0.000 0.000 0.298 133 S C -0.304 174.209 174.600 -0.144 0.000 1.119 133 S CA -0.365 57.656 58.200 -0.298 0.000 1.085 133 S CB 1.653 64.866 63.200 0.021 0.000 1.028 133 S HN 0.619 nan 8.310 nan 0.000 0.489 134 T N 2.775 117.266 114.554 -0.104 0.000 2.907 134 T HA 0.413 4.762 4.350 -0.000 0.000 0.292 134 T C 0.141 174.824 174.700 -0.029 0.000 1.043 134 T CA -0.477 61.584 62.100 -0.065 0.000 1.003 134 T CB 1.622 70.447 68.868 -0.072 0.000 1.084 134 T HN 0.546 nan 8.240 nan 0.000 0.483 135 Q N 1.349 121.135 119.800 -0.023 0.000 2.396 135 Q HA 0.202 4.542 4.340 -0.000 0.000 0.209 135 Q C -0.139 175.852 176.000 -0.015 0.000 0.906 135 Q CA 0.431 56.228 55.803 -0.011 0.000 0.927 135 Q CB 0.244 28.977 28.738 -0.008 0.000 1.069 135 Q HN 0.663 nan 8.270 nan 0.000 0.523 136 D N 0.380 120.764 120.400 -0.026 0.000 2.524 136 D HA 0.114 4.753 4.640 -0.000 0.000 0.222 136 D C 0.683 176.956 176.300 -0.045 0.000 1.142 136 D CA -0.139 53.842 54.000 -0.032 0.000 0.973 136 D CB 0.516 41.295 40.800 -0.036 0.000 1.025 136 D HN -0.198 nan 8.370 nan 0.000 0.519 137 V N 2.011 121.904 119.914 -0.035 0.000 3.041 137 V HA -0.051 4.069 4.120 -0.000 0.000 0.260 137 V C 2.307 178.357 176.094 -0.073 0.000 1.105 137 V CA 2.016 64.290 62.300 -0.044 0.000 1.125 137 V CB -0.566 31.253 31.823 -0.007 0.000 0.730 137 V HN 0.635 nan 8.190 nan 0.000 0.479 138 D N 1.181 121.549 120.400 -0.054 0.000 2.117 138 D HA -0.248 4.392 4.640 -0.000 0.000 0.198 138 D C 1.775 178.019 176.300 -0.095 0.000 0.982 138 D CA 1.539 55.505 54.000 -0.056 0.000 0.828 138 D CB -0.718 40.066 40.800 -0.027 0.000 0.967 138 D HN 0.799 nan 8.370 nan 0.000 0.464 139 N N -1.235 117.409 118.700 -0.092 0.000 2.446 139 N HA -0.037 4.702 4.740 -0.000 0.000 0.179 139 N C 1.499 176.909 175.510 -0.167 0.000 1.054 139 N CA 0.843 53.832 53.050 -0.101 0.000 0.905 139 N CB -0.332 38.115 38.487 -0.066 0.000 0.973 139 N HN 0.469 nan 8.380 nan 0.000 0.448 140 N N 0.184 118.757 118.700 -0.212 0.000 2.166 140 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 140 N C 1.022 176.129 175.510 -0.672 0.000 1.019 140 N CA 0.959 53.827 53.050 -0.303 0.000 0.856 140 N CB -0.113 38.233 38.487 -0.236 0.000 0.993 140 N HN 0.397 nan 8.380 nan 0.000 0.426 141 A N -0.053 122.281 122.820 -0.809 0.000 2.268 141 A HA 0.059 4.379 4.320 -0.000 0.000 0.221 141 A C 1.162 178.501 177.584 -0.408 0.000 1.287 141 A CA 0.578 51.852 52.037 -1.270 0.000 0.902 141 A CB 0.099 18.781 19.000 -0.531 0.000 0.877 141 A HN 0.120 nan 8.150 nan 0.000 0.487 142 E N 0.016 120.055 120.200 -0.269 0.000 2.330 142 E HA 0.104 4.454 4.350 -0.000 0.000 0.200 142 E C 0.356 176.951 176.600 -0.008 0.000 0.922 142 E CA 0.232 56.589 56.400 -0.073 0.000 0.935 142 E CB 0.073 29.735 29.700 -0.062 0.000 0.917 142 E HN 0.227 nan 8.360 nan 0.000 0.491 143 K N 1.584 121.966 120.400 -0.030 0.000 2.580 143 K HA -0.013 4.307 4.320 -0.000 0.000 0.278 143 K C 0.498 177.166 176.600 0.113 0.000 0.960 143 K CA 0.139 56.452 56.287 0.042 0.000 0.988 143 K CB -0.159 32.375 32.500 0.057 0.000 0.887 143 K HN 0.143 nan 8.250 nan 0.000 0.509 144 S N -0.242 115.513 115.700 0.090 0.000 2.549 144 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 144 S C 1.158 175.826 174.600 0.114 0.000 1.321 144 S CA 0.195 58.450 58.200 0.091 0.000 1.054 144 S CB 0.797 64.032 63.200 0.058 0.000 0.899 144 S HN 0.904 nan 8.310 nan 0.000 0.497 145 G N 1.801 110.664 108.800 0.104 0.000 2.179 145 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 145 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 145 G C -0.107 174.850 174.900 0.094 0.000 0.977 145 G CA 0.138 45.285 45.100 0.079 0.000 0.641 145 G HN 1.009 nan 8.290 nan 0.000 0.533 146 F N 1.777 121.750 119.950 0.038 0.000 2.533 146 F HA 0.447 4.974 4.527 -0.000 0.000 0.378 146 F C 1.432 177.263 175.800 0.052 0.000 1.070 146 F CA 1.521 59.552 58.000 0.052 0.000 1.172 146 F CB 0.582 39.617 39.000 0.057 0.000 1.085 146 F HN 0.838 nan 8.300 nan 0.000 0.552 147 G N 3.929 112.372 108.800 -0.594 0.000 2.480 147 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.193 147 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.193 147 G C 0.826 175.593 174.900 -0.222 0.000 1.004 147 G CA 0.100 44.975 45.100 -0.375 0.000 0.696 147 G HN 0.521 nan 8.290 nan 0.000 0.478 148 D N 1.139 121.439 120.400 -0.166 0.000 2.263 148 D HA 0.089 4.729 4.640 -0.000 0.000 0.208 148 D C 1.172 177.393 176.300 -0.131 0.000 0.971 148 D CA 0.964 54.898 54.000 -0.110 0.000 0.867 148 D CB 0.268 41.028 40.800 -0.067 0.000 0.929 148 D HN 0.636 nan 8.370 nan 0.000 0.492 149 E N -0.241 119.858 120.200 -0.168 0.000 2.232 149 E HA 0.266 4.616 4.350 -0.000 0.000 0.265 149 E C 0.943 177.436 176.600 -0.178 0.000 1.001 149 E CA -0.710 55.593 56.400 -0.161 0.000 0.870 149 E CB 2.030 31.659 29.700 -0.118 0.000 1.175 149 E HN -0.176 nan 8.360 nan 0.000 0.407 150 R N 0.841 121.195 120.500 -0.243 0.000 2.080 150 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 150 R C 1.185 177.462 176.300 -0.039 0.000 1.137 150 R CA 1.664 57.607 56.100 -0.262 0.000 0.943 150 R CB -0.073 29.905 30.300 -0.537 0.000 0.846 150 R HN 0.520 nan 8.270 nan 0.000 0.431 151 Y N 0.980 121.317 120.300 0.062 0.000 2.502 151 Y HA 0.122 4.672 4.550 -0.000 0.000 0.295 151 Y C -0.016 176.073 175.900 0.316 0.000 1.193 151 Y CA 0.030 58.302 58.100 0.286 0.000 1.295 151 Y CB -0.153 38.639 38.460 0.555 0.000 1.059 151 Y HN 0.061 nan 8.280 nan 0.000 0.514 152 E N 1.369 121.650 120.200 0.136 0.000 1.964 152 E HA 0.183 4.533 4.350 -0.000 0.000 0.264 152 E C -0.102 176.397 176.600 -0.168 0.000 1.120 152 E CA -0.151 56.109 56.400 -0.233 0.000 1.061 152 E CB -0.071 29.136 29.700 -0.821 0.000 1.190 152 E HN 0.177 nan 8.360 nan 0.000 0.459 153 T N -3.055 111.660 114.554 0.269 0.000 2.912 153 T HA 0.200 4.550 4.350 -0.000 0.000 0.299 153 T C 1.040 175.992 174.700 0.420 0.000 1.052 153 T CA -0.845 61.446 62.100 0.318 0.000 0.996 153 T CB 1.609 70.621 68.868 0.240 0.000 1.070 153 T HN -0.038 nan 8.240 nan 0.000 0.465 154 V N 2.508 122.634 119.914 0.354 0.000 2.287 154 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 154 V C 2.789 178.997 176.094 0.190 0.000 1.053 154 V CA 2.395 64.837 62.300 0.237 0.000 1.027 154 V CB -1.025 30.886 31.823 0.147 0.000 0.646 154 V HN 1.051 nan 8.190 nan 0.000 0.447 155 K N 0.071 120.582 120.400 0.185 0.000 2.063 155 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 155 K C 2.162 178.884 176.600 0.203 0.000 1.048 155 K CA 2.212 58.596 56.287 0.161 0.000 0.928 155 K CB -0.632 31.955 32.500 0.145 0.000 0.713 155 K HN 0.381 nan 8.250 nan 0.000 0.442 156 F N 2.353 122.368 119.950 0.108 0.000 2.234 156 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 156 F C 2.262 178.115 175.800 0.089 0.000 1.089 156 F CA 1.084 59.139 58.000 0.091 0.000 1.343 156 F CB -0.091 38.984 39.000 0.126 0.000 1.040 156 F HN -0.012 nan 8.300 nan 0.000 0.498 157 Q N 0.332 120.189 119.800 0.095 0.000 2.170 157 Q HA -0.222 4.118 4.340 -0.000 0.000 0.203 157 Q C 2.096 178.051 176.000 -0.074 0.000 0.976 157 Q CA 1.529 57.336 55.803 0.006 0.000 0.858 157 Q CB -0.510 28.346 28.738 0.197 0.000 0.907 157 Q HN 0.410 nan 8.270 nan 0.000 0.433 158 E N 1.426 121.617 120.200 -0.015 0.000 2.058 158 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 158 E C 1.736 178.285 176.600 -0.086 0.000 0.997 158 E CA 1.541 57.929 56.400 -0.021 0.000 0.801 158 E CB 0.024 29.735 29.700 0.018 0.000 0.746 158 E HN 0.267 nan 8.360 nan 0.000 0.450 159 K N -0.467 119.848 120.400 -0.141 0.000 2.026 159 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 159 K C 2.169 178.579 176.600 -0.317 0.000 1.048 159 K CA 1.453 57.625 56.287 -0.191 0.000 0.929 159 K CB -0.231 32.178 32.500 -0.151 0.000 0.713 159 K HN 0.021 nan 8.250 nan 0.000 0.439 160 V N 1.845 121.432 119.914 -0.545 0.000 2.392 160 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 160 V C 2.326 178.277 176.094 -0.237 0.000 1.059 160 V CA 1.831 63.764 62.300 -0.611 0.000 1.051 160 V CB -0.480 30.806 31.823 -0.896 0.000 0.658 160 V HN 0.321 nan 8.190 nan 0.000 0.455 161 K N -0.115 120.230 120.400 -0.092 0.000 2.009 161 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 161 K C 2.355 178.970 176.600 0.024 0.000 1.049 161 K CA 1.634 57.957 56.287 0.059 0.000 0.929 161 K CB -0.215 32.309 32.500 0.040 0.000 0.714 161 K HN 0.365 nan 8.250 nan 0.000 0.440 162 Q N -0.039 119.738 119.800 -0.038 0.000 2.135 162 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 162 Q C 2.172 178.134 176.000 -0.063 0.000 0.981 162 Q CA 2.085 57.862 55.803 -0.043 0.000 0.856 162 Q CB -0.714 27.994 28.738 -0.050 0.000 0.902 162 Q HN 0.436 nan 8.270 nan 0.000 0.425 163 T N 0.856 115.342 114.554 -0.115 0.000 2.777 163 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 163 T C 1.566 176.188 174.700 -0.131 0.000 1.040 163 T CA 0.784 62.791 62.100 -0.155 0.000 1.141 163 T CB -0.323 68.383 68.868 -0.270 0.000 0.868 163 T HN 0.081 nan 8.240 nan 0.000 0.444 164 F N 1.421 121.244 119.950 -0.212 0.000 2.134 164 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 164 F C 2.392 177.981 175.800 -0.352 0.000 1.097 164 F CA 0.798 58.626 58.000 -0.287 0.000 1.264 164 F CB -0.611 38.209 39.000 -0.300 0.000 1.001 164 F HN 0.105 nan 8.300 nan 0.000 0.479 165 M N -0.540 119.021 119.600 -0.064 0.000 2.065 165 M HA -0.277 4.203 4.480 -0.000 0.000 0.259 165 M C 2.251 178.498 176.300 -0.088 0.000 1.069 165 M CA 1.769 57.001 55.300 -0.114 0.000 1.110 165 M CB -0.518 32.047 32.600 -0.059 0.000 1.328 165 M HN -0.007 nan 8.290 nan 0.000 0.405 166 K N 0.191 120.555 120.400 -0.060 0.000 2.009 166 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 166 K C 1.929 178.507 176.600 -0.036 0.000 1.049 166 K CA 1.419 57.679 56.287 -0.044 0.000 0.929 166 K CB -0.479 31.996 32.500 -0.042 0.000 0.714 166 K HN 0.168 nan 8.250 nan 0.000 0.440 167 L N 1.431 122.633 121.223 -0.035 0.000 2.046 167 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 167 L C 1.897 178.763 176.870 -0.006 0.000 1.077 167 L CA 1.527 56.371 54.840 0.007 0.000 0.747 167 L CB -0.304 41.773 42.059 0.031 0.000 0.896 167 L HN 0.132 nan 8.230 nan 0.000 0.432 168 L N -0.761 120.403 121.223 -0.099 0.000 2.072 168 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 168 L C 2.351 179.159 176.870 -0.103 0.000 1.079 168 L CA 1.258 55.993 54.840 -0.176 0.000 0.752 168 L CB -0.860 41.000 42.059 -0.332 0.000 0.906 168 L HN 0.304 nan 8.230 nan 0.000 0.436 169 D N 0.785 121.134 120.400 -0.085 0.000 2.106 169 D HA -0.263 4.377 4.640 -0.000 0.000 0.191 169 D C 2.147 178.433 176.300 -0.025 0.000 0.997 169 D CA 1.546 55.514 54.000 -0.052 0.000 0.834 169 D CB 0.054 40.827 40.800 -0.044 0.000 0.956 169 D HN 0.144 nan 8.370 nan 0.000 0.448 170 K N 0.187 120.581 120.400 -0.010 0.000 2.009 170 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 170 K C 1.915 178.531 176.600 0.027 0.000 1.049 170 K CA 1.470 57.765 56.287 0.013 0.000 0.929 170 K CB -0.026 32.490 32.500 0.026 0.000 0.714 170 K HN 0.064 nan 8.250 nan 0.000 0.440 171 E N 0.674 120.900 120.200 0.043 0.000 2.077 171 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 171 E C 2.218 178.833 176.600 0.025 0.000 0.989 171 E CA 1.133 57.573 56.400 0.067 0.000 0.800 171 E CB -0.233 29.544 29.700 0.129 0.000 0.746 171 E HN 0.453 nan 8.360 nan 0.000 0.452 172 I N 0.985 121.549 120.570 -0.009 0.000 2.163 172 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 172 I C 2.424 178.536 176.117 -0.007 0.000 1.081 172 I CA 0.900 62.190 61.300 -0.018 0.000 1.353 172 I CB -0.125 37.853 38.000 -0.038 0.000 1.054 172 I HN -0.066 nan 8.210 nan 0.000 0.407 173 R N 0.847 121.343 120.500 -0.007 0.000 2.152 173 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 173 R C 2.088 178.391 176.300 0.005 0.000 1.117 173 R CA 1.039 57.137 56.100 -0.003 0.000 0.981 173 R CB -0.771 29.527 30.300 -0.004 0.000 0.870 173 R HN 0.239 nan 8.270 nan 0.000 0.451 174 K N -0.186 120.221 120.400 0.012 0.000 2.283 174 K HA -0.089 4.230 4.320 -0.000 0.000 0.202 174 K C 0.841 177.449 176.600 0.014 0.000 1.048 174 K CA 1.587 57.885 56.287 0.018 0.000 0.948 174 K CB 0.011 32.530 32.500 0.031 0.000 0.742 174 K HN 0.336 nan 8.250 nan 0.000 0.458 175 G N -0.236 108.569 108.800 0.009 0.000 2.234 175 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.153 175 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.153 175 G C -0.849 174.052 174.900 0.001 0.000 1.013 175 G CA -0.060 45.043 45.100 0.004 0.000 0.712 175 G HN 0.362 nan 8.290 nan 0.000 0.491 176 D N 1.202 121.606 120.400 0.005 0.000 2.344 176 D HA 0.332 4.972 4.640 -0.000 0.000 0.253 176 D C 1.278 177.573 176.300 -0.008 0.000 1.255 176 D CA -0.041 53.960 54.000 0.002 0.000 0.894 176 D CB 0.558 41.370 40.800 0.021 0.000 1.067 176 D HN 0.503 nan 8.370 nan 0.000 0.492 177 E N 1.036 121.228 120.200 -0.013 0.000 2.478 177 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 177 E C 1.344 177.932 176.600 -0.019 0.000 1.045 177 E CA 0.069 56.459 56.400 -0.017 0.000 0.868 177 E CB 0.270 29.959 29.700 -0.018 0.000 0.885 177 E HN 0.405 nan 8.360 nan 0.000 0.505 178 S N 0.389 116.080 115.700 -0.016 0.000 2.650 178 S HA 0.101 4.571 4.470 -0.000 0.000 0.219 178 S C 0.645 175.243 174.600 -0.003 0.000 0.960 178 S CA -0.185 58.008 58.200 -0.012 0.000 0.925 178 S CB -0.270 62.923 63.200 -0.010 0.000 0.775 178 S HN 0.057 nan 8.310 nan 0.000 0.525 179 I N 1.998 122.559 120.570 -0.015 0.000 2.339 179 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 179 I C -0.528 175.572 176.117 -0.028 0.000 0.994 179 I CA -0.327 60.953 61.300 -0.032 0.000 1.191 179 I CB 1.929 39.880 38.000 -0.082 0.000 1.343 179 I HN 0.019 nan 8.210 nan 0.000 0.458 180 T N 6.609 121.157 114.554 -0.010 0.000 2.848 180 T HA 0.531 4.880 4.350 -0.000 0.000 0.285 180 T C -0.112 174.605 174.700 0.028 0.000 0.995 180 T CA -0.446 61.653 62.100 -0.002 0.000 0.970 180 T CB 1.529 70.393 68.868 -0.006 0.000 0.976 180 T HN 0.212 nan 8.240 nan 0.000 0.441 181 I N 3.382 123.972 120.570 0.034 0.000 2.342 181 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 181 I C -0.244 175.900 176.117 0.044 0.000 1.010 181 I CA -0.719 60.634 61.300 0.088 0.000 1.308 181 I CB 1.314 39.367 38.000 0.089 0.000 1.400 181 I HN 0.282 nan 8.210 nan 0.000 0.488 182 V N 5.137 125.063 119.914 0.020 0.000 2.378 182 V HA 0.164 4.284 4.120 -0.000 0.000 0.288 182 V C 0.016 176.086 176.094 -0.040 0.000 1.016 182 V CA -0.708 61.582 62.300 -0.017 0.000 0.840 182 V CB 1.809 33.613 31.823 -0.032 0.000 0.994 182 V HN 0.630 nan 8.190 nan 0.000 0.431 183 D N 4.106 124.493 120.400 -0.022 0.000 2.338 183 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 183 D C 0.754 177.030 176.300 -0.040 0.000 1.237 183 D CA 0.042 54.024 54.000 -0.029 0.000 0.883 183 D CB 1.748 42.541 40.800 -0.013 0.000 1.087 183 D HN 0.465 nan 8.370 nan 0.000 0.485 184 V N 1.381 121.257 119.914 -0.063 0.000 3.376 184 V HA 0.233 4.353 4.120 -0.000 0.000 0.313 184 V C 0.577 176.642 176.094 -0.048 0.000 1.393 184 V CA -0.398 61.868 62.300 -0.057 0.000 1.125 184 V CB -0.599 31.177 31.823 -0.079 0.000 1.037 184 V HN 0.380 nan 8.190 nan 0.000 0.440 185 T N 2.727 117.255 114.554 -0.042 0.000 2.866 185 T HA 0.087 4.437 4.350 -0.000 0.000 0.293 185 T C 0.760 175.443 174.700 -0.027 0.000 1.005 185 T CA 1.334 63.413 62.100 -0.035 0.000 1.162 185 T CB -0.471 68.381 68.868 -0.027 0.000 0.968 185 T HN 0.773 nan 8.240 nan 0.000 0.530 186 N N 1.110 119.793 118.700 -0.028 0.000 2.696 186 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 186 N C -0.529 174.970 175.510 -0.019 0.000 1.090 186 N CA 0.979 54.016 53.050 -0.022 0.000 0.716 186 N CB -0.670 37.806 38.487 -0.018 0.000 1.020 186 N HN 0.589 nan 8.380 nan 0.000 0.548 187 K N 0.012 120.400 120.400 -0.021 0.000 2.164 187 K HA 0.524 4.844 4.320 -0.000 0.000 0.258 187 K C 0.776 177.367 176.600 -0.015 0.000 0.951 187 K CA -0.455 55.822 56.287 -0.016 0.000 0.844 187 K CB 1.572 34.062 32.500 -0.016 0.000 1.099 187 K HN 0.117 nan 8.250 nan 0.000 0.435 188 G N 1.180 109.974 108.800 -0.011 0.000 2.616 188 G HA2 0.149 4.109 3.960 -0.000 0.000 0.268 188 G HA3 0.149 4.109 3.960 -0.000 0.000 0.268 188 G C 0.994 175.889 174.900 -0.008 0.000 1.213 188 G CA -0.502 44.592 45.100 -0.010 0.000 0.926 188 G HN 0.591 nan 8.290 nan 0.000 0.523 189 I N -0.778 119.788 120.570 -0.007 0.000 2.163 189 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 189 I C 2.947 179.061 176.117 -0.004 0.000 1.085 189 I CA 1.409 62.706 61.300 -0.005 0.000 1.347 189 I CB -0.092 37.906 38.000 -0.005 0.000 1.044 189 I HN 0.380 nan 8.210 nan 0.000 0.408 190 Q N 0.095 119.891 119.800 -0.006 0.000 2.119 190 Q HA -0.228 4.112 4.340 -0.000 0.000 0.201 190 Q C 2.064 178.064 176.000 0.001 0.000 0.972 190 Q CA 1.717 57.516 55.803 -0.008 0.000 0.847 190 Q CB -0.167 28.564 28.738 -0.012 0.000 0.903 190 Q HN 0.579 nan 8.270 nan 0.000 0.433 191 E N -0.884 119.317 120.200 0.002 0.000 2.028 191 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 191 E C 1.777 178.385 176.600 0.014 0.000 0.988 191 E CA 1.430 57.835 56.400 0.007 0.000 0.799 191 E CB -0.117 29.584 29.700 0.002 0.000 0.755 191 E HN 0.134 nan 8.360 nan 0.000 0.447 192 V N 1.788 121.706 119.914 0.007 0.000 2.324 192 V HA -0.317 3.802 4.120 -0.000 0.000 0.250 192 V C 2.547 178.658 176.094 0.028 0.000 1.060 192 V CA 2.388 64.693 62.300 0.008 0.000 1.042 192 V CB -0.819 31.001 31.823 -0.006 0.000 0.650 192 V HN 0.482 nan 8.190 nan 0.000 0.450 193 E N 0.358 120.575 120.200 0.028 0.000 2.118 193 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 193 E C 2.157 178.810 176.600 0.088 0.000 0.992 193 E CA 1.570 57.998 56.400 0.046 0.000 0.804 193 E CB -0.233 29.475 29.700 0.013 0.000 0.741 193 E HN 0.587 nan 8.360 nan 0.000 0.458 194 A N 1.020 123.883 122.820 0.071 0.000 1.898 194 A HA -0.087 4.232 4.320 -0.000 0.000 0.216 194 A C 2.229 179.888 177.584 0.126 0.000 1.181 194 A CA 1.042 53.143 52.037 0.107 0.000 0.620 194 A CB -0.606 18.432 19.000 0.064 0.000 0.819 194 A HN 0.318 nan 8.150 nan 0.000 0.442 195 L N -0.537 120.731 121.223 0.075 0.000 2.083 195 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 195 L C 2.415 179.323 176.870 0.062 0.000 1.083 195 L CA 1.209 56.081 54.840 0.053 0.000 0.752 195 L CB -0.479 41.595 42.059 0.025 0.000 0.899 195 L HN 0.376 nan 8.230 nan 0.000 0.433 196 I N -1.550 119.072 120.570 0.088 0.000 2.353 196 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 196 I C 2.391 178.589 176.117 0.135 0.000 1.119 196 I CA 1.228 62.584 61.300 0.093 0.000 1.417 196 I CB -0.338 37.723 38.000 0.102 0.000 1.078 196 I HN 0.497 nan 8.210 nan 0.000 0.421 197 W N 1.891 123.188 121.300 -0.005 0.000 2.363 197 W HA -0.245 4.415 4.660 -0.000 0.000 0.296 197 W C 2.397 178.913 176.519 -0.005 0.000 1.212 197 W CA 1.388 58.731 57.345 -0.004 0.000 1.260 197 W CB -0.102 29.354 29.460 -0.006 0.000 1.131 197 W HN 0.248 nan 8.180 nan 0.000 0.530 198 Q N 0.447 120.236 119.800 -0.019 0.000 2.135 198 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 198 Q C 2.070 177.968 176.000 -0.171 0.000 0.981 198 Q CA 2.205 57.946 55.803 -0.103 0.000 0.856 198 Q CB -0.308 28.426 28.738 -0.007 0.000 0.902 198 Q HN 0.382 nan 8.270 nan 0.000 0.425 199 I N -1.070 119.420 120.570 -0.132 0.000 2.400 199 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 199 I C 2.075 178.079 176.117 -0.188 0.000 1.109 199 I CA 0.318 61.544 61.300 -0.123 0.000 1.425 199 I CB 0.048 38.012 38.000 -0.060 0.000 1.094 199 I HN 0.003 nan 8.210 nan 0.000 0.425 200 V N 0.706 120.479 119.914 -0.235 0.000 2.307 200 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 200 V C 2.450 178.242 176.094 -0.503 0.000 1.045 200 V CA 2.015 64.145 62.300 -0.284 0.000 1.024 200 V CB -0.612 31.105 31.823 -0.175 0.000 0.651 200 V HN 0.452 nan 8.190 nan 0.000 0.449 201 E N 0.662 120.282 120.200 -0.965 0.000 2.048 201 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 201 E C -0.145 176.182 176.600 -0.456 0.000 1.021 201 E CA 2.392 58.182 56.400 -1.017 0.000 0.825 201 E CB -0.939 28.013 29.700 -1.248 0.000 0.756 201 E HN 0.503 nan 8.360 nan 0.000 0.454 202 P HA -0.154 nan 4.420 nan 0.000 0.216 202 P C 1.562 178.771 177.300 -0.151 0.000 1.150 202 P CA 1.154 64.136 63.100 -0.196 0.000 0.837 202 P CB -0.072 31.535 31.700 -0.155 0.000 0.786 203 V N 0.291 120.113 119.914 -0.154 0.000 2.407 203 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 203 V C 2.718 178.765 176.094 -0.078 0.000 1.055 203 V CA 1.442 63.683 62.300 -0.098 0.000 1.049 203 V CB -1.277 30.495 31.823 -0.084 0.000 0.662 203 V HN 0.034 nan 8.190 nan 0.000 0.455 204 L N 0.326 121.484 121.223 -0.108 0.000 2.131 204 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 204 L C 2.436 179.264 176.870 -0.070 0.000 1.092 204 L CA 1.722 56.523 54.840 -0.064 0.000 0.759 204 L CB -0.712 41.308 42.059 -0.065 0.000 0.903 204 L HN 0.407 nan 8.230 nan 0.000 0.435 205 S N -1.815 113.827 115.700 -0.097 0.000 2.446 205 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 205 S C 1.073 175.593 174.600 -0.133 0.000 1.016 205 S CA 0.213 58.342 58.200 -0.118 0.000 0.943 205 S CB -0.288 62.853 63.200 -0.098 0.000 0.786 205 S HN 0.365 nan 8.310 nan 0.000 0.508 206 T N 1.726 116.238 114.554 -0.071 0.000 2.748 206 T HA 0.155 4.505 4.350 -0.000 0.000 0.304 206 T C -0.021 174.731 174.700 0.087 0.000 1.041 206 T CA 0.127 62.214 62.100 -0.021 0.000 1.033 206 T CB 0.220 69.081 68.868 -0.012 0.000 0.995 206 T HN 0.395 nan 8.240 nan 0.000 0.536 207 H N 0.044 119.080 119.070 -0.057 0.000 2.806 207 H HA 0.267 4.822 4.556 -0.000 0.000 0.218 207 H C -0.076 175.207 175.328 -0.074 0.000 1.392 207 H CA -0.543 55.465 56.048 -0.066 0.000 1.358 207 H CB 0.242 29.974 29.762 -0.050 0.000 1.944 207 H HN 0.439 nan 8.280 nan 0.000 0.530 208 I N 2.072 122.634 120.570 -0.013 0.000 3.003 208 I HA -0.171 3.999 4.170 -0.000 0.000 0.294 208 I C 0.407 176.439 176.117 -0.141 0.000 1.237 208 I CA 0.342 61.601 61.300 -0.068 0.000 1.417 208 I CB 0.340 38.288 38.000 -0.087 0.000 1.340 208 I HN 0.522 nan 8.210 nan 0.000 0.594 209 D N 7.002 127.335 120.400 -0.110 0.000 7.932 209 D HA -0.254 4.386 4.640 -0.000 0.000 0.126 209 D C 1.045 177.069 176.300 -0.460 0.000 1.199 209 D CA 0.837 54.761 54.000 -0.126 0.000 0.846 209 D CB -0.609 40.106 40.800 -0.140 0.000 1.666 209 D HN 0.923 nan 8.370 nan 0.000 0.958 210 H N 0.366 119.384 119.070 -0.087 0.000 2.581 210 H HA -0.286 4.269 4.556 -0.000 0.000 0.318 210 H C 0.054 175.275 175.328 -0.179 0.000 1.041 210 H CA 1.146 57.129 56.048 -0.108 0.000 1.140 210 H CB -1.860 27.860 29.762 -0.069 0.000 1.421 210 H HN 0.626 nan 8.280 nan 0.000 0.396 211 D N -0.975 119.203 120.400 -0.371 0.000 3.077 211 D HA -0.191 4.449 4.640 -0.000 0.000 0.217 211 D C 0.906 176.867 176.300 -0.564 0.000 1.162 211 D CA 1.688 55.410 54.000 -0.463 0.000 0.943 211 D CB -0.705 39.833 40.800 -0.437 0.000 1.122 211 D HN 0.970 nan 8.370 nan 0.000 0.413 212 K N -0.557 119.494 120.400 -0.582 0.000 2.457 212 K HA 0.090 4.409 4.320 -0.000 0.000 0.269 212 K C -0.074 176.255 176.600 -0.452 0.000 0.969 212 K CA 0.274 56.290 56.287 -0.452 0.000 0.921 212 K CB 0.262 32.496 32.500 -0.443 0.000 0.940 212 K HN -0.103 nan 8.250 nan 0.000 0.517 213 F N 0.240 120.096 119.950 -0.157 0.000 2.483 213 F HA 0.346 4.873 4.527 -0.000 0.000 0.329 213 F C 0.624 176.139 175.800 -0.476 0.000 1.064 213 F CA -0.615 57.181 58.000 -0.340 0.000 0.986 213 F CB 2.094 40.841 39.000 -0.422 0.000 1.218 213 F HN 0.634 nan 8.300 nan 0.000 0.484 214 S N 1.401 116.870 115.700 -0.385 0.000 2.568 214 S HA 0.832 5.302 4.470 -0.000 0.000 0.302 214 S C -1.324 172.833 174.600 -0.739 0.000 1.082 214 S CA -0.317 57.656 58.200 -0.378 0.000 1.009 214 S CB 0.519 63.593 63.200 -0.210 0.000 1.069 214 S HN 0.336 nan 8.310 nan 0.000 0.500 215 F N 1.537 121.456 119.950 -0.050 0.000 2.613 215 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 215 F C -0.237 175.497 175.800 -0.110 0.000 1.075 215 F CA -0.906 57.062 58.000 -0.053 0.000 0.945 215 F CB 0.912 39.931 39.000 0.032 0.000 1.310 215 F HN 0.469 nan 8.300 nan 0.000 0.467 216 F N 0.000 120.039 119.950 0.148 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 58.022 58.000 0.037 0.000 1.383 216 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574