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 9mht_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 I N 1.248 121.751 120.570 -0.111 0.000 2.707 2 I HA 0.446 4.615 4.170 -0.000 0.000 0.309 2 I C -0.342 175.732 176.117 -0.072 0.000 1.001 2 I CA -0.059 61.187 61.300 -0.090 0.000 1.129 2 I CB 1.977 39.897 38.000 -0.133 0.000 1.308 2 I HN 0.812 nan 8.210 nan 0.000 0.466 3 E N 5.498 125.670 120.200 -0.045 0.000 2.259 3 E HA 0.324 4.673 4.350 -0.000 0.000 0.281 3 E C -1.347 175.239 176.600 -0.023 0.000 1.027 3 E CA -0.498 55.886 56.400 -0.026 0.000 0.838 3 E CB 0.721 30.413 29.700 -0.013 0.000 1.066 3 E HN 0.314 nan 8.360 nan 0.000 0.401 4 I N 5.629 126.198 120.570 -0.002 0.000 2.330 4 I HA 0.134 4.303 4.170 -0.000 0.000 0.289 4 I C 0.974 177.122 176.117 0.053 0.000 1.001 4 I CA -0.289 61.029 61.300 0.029 0.000 1.193 4 I CB 1.293 39.331 38.000 0.063 0.000 1.345 4 I HN 0.681 nan 8.210 nan 0.000 0.461 5 K N 2.284 122.718 120.400 0.057 0.000 2.044 5 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 5 K C 0.265 176.916 176.600 0.085 0.000 1.045 5 K CA 0.866 57.188 56.287 0.058 0.000 0.951 5 K CB 0.188 32.712 32.500 0.041 0.000 0.738 5 K HN 0.469 nan 8.250 nan 0.000 0.443 6 D N 2.211 122.694 120.400 0.138 0.000 2.422 6 D HA 0.007 4.646 4.640 -0.000 0.000 0.227 6 D C -0.613 175.766 176.300 0.132 0.000 1.190 6 D CA -0.015 54.072 54.000 0.145 0.000 0.905 6 D CB 0.426 41.348 40.800 0.204 0.000 1.034 6 D HN -0.172 nan 8.370 nan 0.000 0.507 7 K N 4.385 124.826 120.400 0.068 0.000 2.199 7 K HA -0.002 4.318 4.320 -0.000 0.000 0.226 7 K C 1.219 177.810 176.600 -0.014 0.000 1.237 7 K CA -0.111 56.200 56.287 0.040 0.000 1.170 7 K CB 0.298 32.823 32.500 0.041 0.000 1.418 7 K HN 0.497 nan 8.250 nan 0.000 0.255 8 Q N 0.409 120.153 119.800 -0.094 0.000 2.197 8 Q HA -0.125 4.215 4.340 -0.000 0.000 0.207 8 Q C 1.340 177.289 176.000 -0.084 0.000 0.984 8 Q CA 1.256 56.956 55.803 -0.172 0.000 0.869 8 Q CB -0.002 28.485 28.738 -0.419 0.000 0.906 8 Q HN 0.517 nan 8.270 nan 0.000 0.426 9 L N 0.810 122.010 121.223 -0.038 0.000 2.653 9 L HA 0.133 4.473 4.340 -0.000 0.000 0.231 9 L C 0.337 177.227 176.870 0.033 0.000 1.153 9 L CA -0.309 54.532 54.840 0.002 0.000 0.933 9 L CB 0.051 42.116 42.059 0.009 0.000 1.175 9 L HN -0.121 nan 8.230 nan 0.000 0.473 10 T N 0.870 115.440 114.554 0.027 0.000 2.908 10 T HA 0.252 4.602 4.350 -0.000 0.000 0.301 10 T C 1.254 175.980 174.700 0.044 0.000 1.019 10 T CA 1.208 63.333 62.100 0.041 0.000 1.152 10 T CB 0.941 69.828 68.868 0.032 0.000 0.966 10 T HN 0.635 nan 8.240 nan 0.000 0.540 11 G N 2.401 111.236 108.800 0.058 0.000 2.213 11 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.236 11 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.236 11 G C 0.044 174.987 174.900 0.071 0.000 0.991 11 G CA -0.346 44.787 45.100 0.055 0.000 0.629 11 G HN 0.653 nan 8.290 nan 0.000 0.517 12 L N 0.268 121.546 121.223 0.092 0.000 2.375 12 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 12 L C 0.848 177.825 176.870 0.179 0.000 1.058 12 L CA -1.080 53.833 54.840 0.121 0.000 0.803 12 L CB 1.183 43.313 42.059 0.118 0.000 1.212 12 L HN 0.080 nan 8.230 nan 0.000 0.451 13 R N 1.288 121.904 120.500 0.194 0.000 2.711 13 R HA 0.730 5.070 4.340 -0.000 0.000 0.284 13 R C -1.247 175.251 176.300 0.331 0.000 0.968 13 R CA -0.579 55.651 56.100 0.217 0.000 0.924 13 R CB 2.174 32.557 30.300 0.138 0.000 1.162 13 R HN 0.504 nan 8.270 nan 0.000 0.465 14 F N 0.384 120.392 119.950 0.097 0.000 2.662 14 F HA 0.673 5.199 4.527 -0.001 0.000 0.312 14 F C -1.154 174.643 175.800 -0.004 0.000 1.113 14 F CA -1.553 56.495 58.000 0.080 0.000 0.951 14 F CB 1.163 40.216 39.000 0.088 0.000 1.344 14 F HN 0.457 nan 8.300 nan 0.000 0.462 15 I N -0.101 120.432 120.570 -0.062 0.000 2.646 15 I HA 0.639 4.809 4.170 -0.000 0.000 0.299 15 I C -1.500 174.597 176.117 -0.034 0.000 1.036 15 I CA -0.581 60.603 61.300 -0.193 0.000 1.074 15 I CB 2.110 39.967 38.000 -0.238 0.000 1.258 15 I HN 0.634 nan 8.210 nan 0.000 0.430 16 D N 6.167 126.493 120.400 -0.123 0.000 2.485 16 D HA 0.428 5.067 4.640 -0.000 0.000 0.256 16 D C -0.590 175.592 176.300 -0.195 0.000 1.141 16 D CA -0.231 53.723 54.000 -0.077 0.000 0.942 16 D CB 0.488 41.273 40.800 -0.026 0.000 1.003 16 D HN 0.515 nan 8.370 nan 0.000 0.507 17 L N 2.512 123.621 121.223 -0.190 0.000 2.395 17 L HA 0.307 4.646 4.340 -0.000 0.000 0.269 17 L C 0.436 177.198 176.870 -0.179 0.000 1.133 17 L CA -0.838 53.823 54.840 -0.298 0.000 0.812 17 L CB 0.326 42.235 42.059 -0.251 0.000 1.125 17 L HN 0.337 nan 8.230 nan 0.000 0.452 18 F N 0.559 120.441 119.950 -0.115 0.000 3.067 18 F HA -0.297 4.230 4.527 -0.000 0.000 0.279 18 F C 1.590 177.373 175.800 -0.029 0.000 0.945 18 F CA 0.521 58.481 58.000 -0.066 0.000 0.948 18 F CB -1.904 37.085 39.000 -0.019 0.000 0.898 18 F HN 0.640 nan 8.300 nan 0.000 0.746 19 A N 0.256 123.056 122.820 -0.032 0.000 1.915 19 A HA 0.126 4.446 4.320 -0.000 0.000 0.220 19 A C 2.610 180.293 177.584 0.165 0.000 1.198 19 A CA 2.721 54.763 52.037 0.009 0.000 0.647 19 A CB -1.144 17.693 19.000 -0.271 0.000 0.825 19 A HN 2.048 nan 8.150 nan 0.000 0.456 20 G N -1.383 107.503 108.800 0.143 0.000 2.622 20 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.307 20 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.307 20 G C 0.783 175.860 174.900 0.294 0.000 1.226 20 G CA 0.566 45.779 45.100 0.189 0.000 0.997 20 G HN 0.869 nan 8.290 nan 0.000 0.551 21 L N 2.176 123.574 121.223 0.291 0.000 2.492 21 L HA 0.405 4.745 4.340 -0.000 0.000 0.223 21 L C 2.103 179.343 176.870 0.616 0.000 1.132 21 L CA 0.978 56.052 54.840 0.391 0.000 0.850 21 L CB -0.273 41.854 42.059 0.112 0.000 0.966 21 L HN 2.016 nan 8.230 nan 0.000 0.454 22 G N -0.209 108.926 108.800 0.558 0.000 2.203 22 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 22 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 22 G C 0.805 175.934 174.900 0.382 0.000 1.058 22 G CA 0.041 45.448 45.100 0.512 0.000 0.781 22 G HN 0.411 nan 8.290 nan 0.000 0.496 23 G N -0.240 108.754 108.800 0.322 0.000 2.422 23 G HA2 0.028 3.988 3.960 -0.000 0.000 0.218 23 G HA3 0.028 3.988 3.960 -0.000 0.000 0.218 23 G C 1.434 176.345 174.900 0.019 0.000 1.146 23 G CA 1.442 46.602 45.100 0.100 0.000 0.769 23 G HN 0.493 nan 8.290 nan 0.000 0.547 24 F N 0.412 120.379 119.950 0.029 0.000 2.186 24 F HA 0.102 4.629 4.527 -0.001 0.000 0.299 24 F C 2.759 178.549 175.800 -0.016 0.000 1.090 24 F CA 1.246 59.224 58.000 -0.037 0.000 1.307 24 F CB -0.018 38.959 39.000 -0.037 0.000 1.019 24 F HN 0.001 nan 8.300 nan 0.000 0.489 25 R N 0.563 121.228 120.500 0.274 0.000 2.066 25 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 25 R C 2.201 178.600 176.300 0.165 0.000 1.131 25 R CA 1.266 57.519 56.100 0.255 0.000 0.955 25 R CB -0.542 29.755 30.300 -0.004 0.000 0.851 25 R HN 0.306 nan 8.270 nan 0.000 0.432 26 L N 0.213 121.534 121.223 0.162 0.000 2.079 26 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 26 L C 2.667 179.552 176.870 0.025 0.000 1.081 26 L CA 1.452 56.372 54.840 0.133 0.000 0.752 26 L CB -0.505 41.598 42.059 0.072 0.000 0.896 26 L HN 0.311 nan 8.230 nan 0.000 0.433 27 A N -0.286 122.510 122.820 -0.039 0.000 1.897 27 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 27 A C 2.198 179.747 177.584 -0.058 0.000 1.181 27 A CA 1.013 53.004 52.037 -0.077 0.000 0.620 27 A CB -0.439 18.481 19.000 -0.133 0.000 0.821 27 A HN 0.288 nan 8.150 nan 0.000 0.443 28 L N -0.530 120.624 121.223 -0.115 0.000 2.109 28 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 28 L C 2.428 179.255 176.870 -0.072 0.000 1.086 28 L CA 1.501 56.215 54.840 -0.209 0.000 0.760 28 L CB -1.029 40.594 42.059 -0.727 0.000 0.910 28 L HN 0.532 nan 8.230 nan 0.000 0.437 29 E N 0.201 120.419 120.200 0.031 0.000 2.106 29 E HA -0.180 4.169 4.350 -0.000 0.000 0.192 29 E C 2.221 178.868 176.600 0.078 0.000 0.984 29 E CA 1.487 57.957 56.400 0.118 0.000 0.806 29 E CB 0.017 29.825 29.700 0.179 0.000 0.750 29 E HN 0.483 nan 8.360 nan 0.000 0.458 30 S N -0.060 115.670 115.700 0.050 0.000 2.442 30 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 30 S C 1.979 176.607 174.600 0.046 0.000 1.007 30 S CA 0.773 58.996 58.200 0.039 0.000 0.965 30 S CB -0.280 62.926 63.200 0.010 0.000 0.773 30 S HN 0.266 nan 8.310 nan 0.000 0.504 31 C N 0.820 120.146 119.300 0.044 0.000 2.696 31 C HA 0.616 5.076 4.460 -0.000 0.000 0.264 31 C C 2.090 177.107 174.990 0.046 0.000 1.288 31 C CA -0.041 59.009 59.018 0.054 0.000 1.717 31 C CB -0.930 26.837 27.740 0.045 0.000 1.893 31 C HN 0.888 nan 8.230 nan 0.000 0.577 32 G N 0.086 108.921 108.800 0.057 0.000 2.201 32 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.212 32 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.212 32 G C 0.178 175.135 174.900 0.095 0.000 0.994 32 G CA 0.094 45.235 45.100 0.068 0.000 0.644 32 G HN 0.797 nan 8.290 nan 0.000 0.508 33 A N 0.076 122.963 122.820 0.111 0.000 2.366 33 A HA 0.653 4.973 4.320 -0.000 0.000 0.249 33 A C 0.350 178.125 177.584 0.320 0.000 1.084 33 A CA 0.617 52.771 52.037 0.196 0.000 0.794 33 A CB 0.570 19.668 19.000 0.164 0.000 1.034 33 A HN 0.561 nan 8.150 nan 0.000 0.491 34 E N 0.294 120.689 120.200 0.325 0.000 2.171 34 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 34 E C -1.182 175.426 176.600 0.014 0.000 0.916 34 E CA -0.613 55.912 56.400 0.207 0.000 0.774 34 E CB 1.334 31.097 29.700 0.105 0.000 1.128 34 E HN 0.727 nan 8.360 nan 0.000 0.403 35 C N 5.051 124.191 119.300 -0.266 0.000 2.415 35 C HA 0.376 4.836 4.460 -0.000 0.000 0.369 35 C C 1.176 175.948 174.990 -0.362 0.000 1.279 35 C CA -0.295 58.242 59.018 -0.802 0.000 1.886 35 C CB -0.592 26.690 27.740 -0.764 0.000 2.468 35 C HN 0.659 nan 8.230 nan 0.000 0.553 36 V N 3.550 123.271 119.914 -0.321 0.000 3.346 36 V HA 0.431 4.551 4.120 -0.000 0.000 0.309 36 V C -0.362 175.719 176.094 -0.023 0.000 1.457 36 V CA -0.092 62.134 62.300 -0.122 0.000 1.069 36 V CB -0.947 30.843 31.823 -0.055 0.000 0.944 36 V HN 0.880 nan 8.190 nan 0.000 0.449 37 Y N 0.481 120.625 120.300 -0.261 0.000 2.527 37 Y HA 0.594 5.143 4.550 -0.000 0.000 0.328 37 Y C -1.050 174.701 175.900 -0.249 0.000 1.216 37 Y CA -0.084 57.883 58.100 -0.221 0.000 1.152 37 Y CB 1.303 39.631 38.460 -0.220 0.000 1.342 37 Y HN 0.301 nan 8.280 nan 0.000 0.465 38 S N 5.440 120.538 115.700 -1.003 0.000 2.556 38 S HA 0.669 5.138 4.470 -0.000 0.000 0.271 38 S C -2.012 171.991 174.600 -0.995 0.000 1.135 38 S CA -0.882 56.835 58.200 -0.806 0.000 0.858 38 S CB 2.431 65.316 63.200 -0.524 0.000 1.114 38 S HN 0.835 nan 8.310 nan 0.000 0.468 39 N N 0.510 118.795 118.700 -0.691 0.000 2.264 39 N HA 0.566 5.305 4.740 -0.000 0.000 0.288 39 N C -2.040 173.220 175.510 -0.417 0.000 1.094 39 N CA -0.127 52.609 53.050 -0.523 0.000 0.817 39 N CB 2.371 40.597 38.487 -0.435 0.000 1.604 39 N HN 0.903 nan 8.380 nan 0.000 0.473 40 E N 2.387 122.416 120.200 -0.284 0.000 2.649 40 E HA 0.166 4.515 4.350 -0.000 0.000 0.308 40 E C -0.701 175.931 176.600 0.052 0.000 1.017 40 E CA -0.616 55.703 56.400 -0.135 0.000 0.848 40 E CB -0.173 29.438 29.700 -0.149 0.000 1.240 40 E HN 0.517 nan 8.360 nan 0.000 0.421 41 W N 4.452 125.706 121.300 -0.077 0.000 3.114 41 W HA 0.414 5.074 4.660 -0.000 0.000 0.279 41 W C -0.145 176.349 176.519 -0.041 0.000 1.277 41 W CA 0.016 57.329 57.345 -0.053 0.000 1.630 41 W CB -0.306 29.140 29.460 -0.022 0.000 1.087 41 W HN 0.501 nan 8.180 nan 0.000 0.637 42 D N 2.846 123.396 120.400 0.250 0.000 2.348 42 D HA -0.036 4.604 4.640 -0.000 0.000 0.253 42 D C 1.270 177.533 176.300 -0.063 0.000 1.161 42 D CA 0.188 54.198 54.000 0.016 0.000 0.876 42 D CB 1.491 42.366 40.800 0.124 0.000 1.160 42 D HN 0.016 nan 8.370 nan 0.000 0.459 43 K N 3.422 123.689 120.400 -0.222 0.000 2.034 43 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 43 K C 1.340 177.756 176.600 -0.306 0.000 1.051 43 K CA 1.681 57.757 56.287 -0.351 0.000 0.931 43 K CB -0.114 31.992 32.500 -0.657 0.000 0.715 43 K HN 0.534 nan 8.250 nan 0.000 0.446 44 Y N -0.034 120.244 120.300 -0.037 0.000 2.314 44 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 44 Y C 2.339 178.202 175.900 -0.062 0.000 1.129 44 Y CA 0.794 58.844 58.100 -0.085 0.000 1.201 44 Y CB -0.542 37.758 38.460 -0.267 0.000 0.999 44 Y HN 0.200 nan 8.280 nan 0.000 0.541 45 A N 0.052 122.931 122.820 0.098 0.000 1.930 45 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 45 A C 2.093 179.764 177.584 0.144 0.000 1.175 45 A CA 1.452 53.555 52.037 0.109 0.000 0.627 45 A CB -0.593 18.471 19.000 0.106 0.000 0.815 45 A HN 0.503 nan 8.150 nan 0.000 0.443 46 Q N -0.448 119.404 119.800 0.087 0.000 2.170 46 Q HA -0.196 4.143 4.340 -0.000 0.000 0.203 46 Q C 1.913 178.004 176.000 0.152 0.000 0.976 46 Q CA 1.627 57.479 55.803 0.082 0.000 0.858 46 Q CB -0.148 28.597 28.738 0.012 0.000 0.907 46 Q HN 0.777 nan 8.270 nan 0.000 0.433 47 E N -0.187 120.108 120.200 0.157 0.000 2.047 47 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 47 E C 2.105 178.824 176.600 0.199 0.000 0.987 47 E CA 1.638 58.148 56.400 0.184 0.000 0.799 47 E CB 0.023 29.876 29.700 0.255 0.000 0.752 47 E HN 0.216 nan 8.360 nan 0.000 0.449 48 V N 0.229 120.296 119.914 0.255 0.000 2.358 48 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 48 V C 2.115 178.308 176.094 0.166 0.000 1.047 48 V CA 1.729 64.141 62.300 0.187 0.000 1.035 48 V CB -0.980 30.967 31.823 0.206 0.000 0.658 48 V HN 0.225 nan 8.190 nan 0.000 0.452 49 Y N 1.455 121.855 120.300 0.167 0.000 2.081 49 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 49 Y C 2.855 178.887 175.900 0.220 0.000 1.163 49 Y CA 2.532 60.796 58.100 0.273 0.000 1.135 49 Y CB -0.199 38.400 38.460 0.232 0.000 0.970 49 Y HN 0.354 nan 8.280 nan 0.000 0.498 50 E N -0.361 120.037 120.200 0.330 0.000 2.118 50 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 50 E C 2.226 178.853 176.600 0.045 0.000 0.992 50 E CA 1.495 58.011 56.400 0.192 0.000 0.804 50 E CB -0.264 29.526 29.700 0.149 0.000 0.741 50 E HN 0.559 nan 8.360 nan 0.000 0.458 51 M N 0.398 119.994 119.600 -0.007 0.000 2.108 51 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 51 M C 1.776 177.942 176.300 -0.225 0.000 1.066 51 M CA 1.419 56.657 55.300 -0.102 0.000 1.107 51 M CB -0.021 32.506 32.600 -0.121 0.000 1.356 51 M HN 0.157 nan 8.290 nan 0.000 0.406 52 N N -1.204 117.276 118.700 -0.367 0.000 2.409 52 N HA 0.021 4.761 4.740 -0.000 0.000 0.174 52 N C 0.879 175.919 175.510 -0.783 0.000 1.037 52 N CA 1.090 53.725 53.050 -0.692 0.000 0.898 52 N CB 0.323 38.162 38.487 -1.080 0.000 1.010 52 N HN 0.304 nan 8.380 nan 0.000 0.445 53 F N -0.527 119.302 119.950 -0.203 0.000 2.728 53 F HA 0.349 4.875 4.527 -0.000 0.000 0.314 53 F C 1.521 177.284 175.800 -0.062 0.000 1.094 53 F CA -0.021 57.882 58.000 -0.163 0.000 1.217 53 F CB 0.391 39.204 39.000 -0.313 0.000 1.056 53 F HN -0.066 nan 8.300 nan 0.000 0.577 54 G N 1.345 110.200 108.800 0.092 0.000 2.147 54 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 54 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 54 G C -0.184 174.781 174.900 0.107 0.000 1.005 54 G CA 0.293 45.440 45.100 0.078 0.000 0.713 54 G HN 0.460 nan 8.290 nan 0.000 0.515 55 E N -1.188 119.112 120.200 0.168 0.000 2.372 55 E HA 0.543 4.893 4.350 -0.000 0.000 0.279 55 E C -1.076 175.638 176.600 0.190 0.000 0.946 55 E CA -1.260 55.230 56.400 0.150 0.000 0.769 55 E CB 1.661 31.438 29.700 0.128 0.000 1.230 55 E HN 0.090 nan 8.360 nan 0.000 0.442 56 K N 2.763 123.218 120.400 0.091 0.000 2.234 56 K HA 0.346 4.666 4.320 -0.000 0.000 0.277 56 K C -2.387 174.182 176.600 -0.051 0.000 1.038 56 K CA -1.677 54.638 56.287 0.046 0.000 0.888 56 K CB 0.784 33.299 32.500 0.024 0.000 1.091 56 K HN 0.309 nan 8.250 nan 0.000 0.467 57 P HA 0.016 nan 4.420 nan 0.000 0.272 57 P C -0.724 176.450 177.300 -0.210 0.000 1.223 57 P CA -0.244 62.677 63.100 -0.299 0.000 0.784 57 P CB 0.619 32.041 31.700 -0.463 0.000 0.923 58 E N 0.386 120.430 120.200 -0.259 0.000 2.373 58 E HA 0.370 4.719 4.350 -0.000 0.000 0.263 58 E C 0.473 177.009 176.600 -0.107 0.000 1.073 58 E CA -0.557 55.760 56.400 -0.139 0.000 0.894 58 E CB 0.416 30.068 29.700 -0.080 0.000 1.008 58 E HN 0.549 nan 8.360 nan 0.000 0.420 59 G N 1.526 110.311 108.800 -0.026 0.000 2.525 59 G HA2 0.003 3.963 3.960 -0.000 0.000 0.287 59 G HA3 0.003 3.963 3.960 -0.000 0.000 0.287 59 G C -0.528 174.394 174.900 0.037 0.000 1.350 59 G CA -0.403 44.720 45.100 0.038 0.000 1.039 59 G HN 0.736 nan 8.290 nan 0.000 0.513 60 D N -0.834 119.652 120.400 0.143 0.000 7.826 60 D HA -0.171 4.469 4.640 -0.000 0.000 0.145 60 D C 1.460 177.733 176.300 -0.045 0.000 1.279 60 D CA 0.078 54.127 54.000 0.083 0.000 0.848 60 D CB -0.161 40.787 40.800 0.247 0.000 1.655 60 D HN 0.228 nan 8.370 nan 0.000 0.955 61 I N 3.379 123.849 120.570 -0.167 0.000 2.423 61 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 61 I C 2.361 178.428 176.117 -0.083 0.000 1.151 61 I CA 2.089 63.296 61.300 -0.155 0.000 1.421 61 I CB -0.264 37.569 38.000 -0.279 0.000 1.079 61 I HN 0.637 nan 8.210 nan 0.000 0.431 62 T N -2.258 112.256 114.554 -0.066 0.000 3.051 62 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 62 T C 1.332 176.030 174.700 -0.003 0.000 1.127 62 T CA 0.785 62.872 62.100 -0.022 0.000 1.107 62 T CB -0.186 68.682 68.868 -0.001 0.000 0.898 62 T HN 0.372 nan 8.240 nan 0.000 0.517 63 Q N 0.526 120.327 119.800 0.002 0.000 2.159 63 Q HA 0.387 4.727 4.340 -0.000 0.000 0.217 63 Q C -0.298 175.702 176.000 -0.001 0.000 0.818 63 Q CA -0.092 55.717 55.803 0.010 0.000 1.008 63 Q CB 1.081 29.837 28.738 0.031 0.000 1.148 63 Q HN 0.413 nan 8.270 nan 0.000 0.491 64 V N 2.677 122.582 119.914 -0.015 0.000 2.439 64 V HA 0.190 4.310 4.120 -0.000 0.000 0.282 64 V C 0.284 176.356 176.094 -0.036 0.000 1.039 64 V CA -0.876 61.411 62.300 -0.021 0.000 0.913 64 V CB 1.487 33.297 31.823 -0.022 0.000 0.983 64 V HN 0.201 nan 8.190 nan 0.000 0.460 65 N N 4.051 122.729 118.700 -0.038 0.000 2.415 65 N HA 0.031 4.771 4.740 -0.000 0.000 0.250 65 N C 1.432 176.902 175.510 -0.066 0.000 1.127 65 N CA -0.208 52.816 53.050 -0.044 0.000 0.945 65 N CB 0.721 39.187 38.487 -0.035 0.000 1.196 65 N HN 0.772 nan 8.380 nan 0.000 0.499 66 E N 3.885 124.044 120.200 -0.068 0.000 2.233 66 E HA -0.298 4.051 4.350 -0.000 0.000 0.199 66 E C 0.291 176.840 176.600 -0.086 0.000 1.004 66 E CA 1.426 57.776 56.400 -0.085 0.000 0.819 66 E CB -0.175 29.486 29.700 -0.065 0.000 0.738 66 E HN 0.656 nan 8.360 nan 0.000 0.478 67 K N 0.227 120.587 120.400 -0.067 0.000 2.362 67 K HA -0.003 4.316 4.320 -0.000 0.000 0.200 67 K C 1.925 178.481 176.600 -0.073 0.000 1.046 67 K CA 1.353 57.605 56.287 -0.059 0.000 0.952 67 K CB -0.025 32.450 32.500 -0.043 0.000 0.753 67 K HN 0.146 nan 8.250 nan 0.000 0.466 68 T N 1.350 115.848 114.554 -0.093 0.000 3.023 68 T HA 0.048 4.397 4.350 -0.000 0.000 0.266 68 T C 0.911 175.505 174.700 -0.177 0.000 1.093 68 T CA 0.445 62.481 62.100 -0.107 0.000 1.129 68 T CB -0.024 68.787 68.868 -0.094 0.000 0.899 68 T HN 0.078 nan 8.240 nan 0.000 0.491 69 I N 2.762 123.185 120.570 -0.246 0.000 2.556 69 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 69 I C -2.138 173.854 176.117 -0.209 0.000 1.114 69 I CA -2.316 58.747 61.300 -0.395 0.000 1.418 69 I CB 0.588 38.322 38.000 -0.443 0.000 1.394 69 I HN -0.050 nan 8.210 nan 0.000 0.552 70 P HA 0.011 nan 4.420 nan 0.000 0.270 70 P C -1.051 176.312 177.300 0.104 0.000 1.227 70 P CA -0.193 62.879 63.100 -0.046 0.000 0.788 70 P CB 0.400 32.075 31.700 -0.042 0.000 0.926 71 D N 1.138 121.588 120.400 0.083 0.000 2.372 71 D HA 0.220 4.859 4.640 -0.000 0.000 0.243 71 D C 0.290 176.702 176.300 0.186 0.000 1.121 71 D CA 0.853 54.901 54.000 0.080 0.000 0.898 71 D CB 0.090 40.898 40.800 0.014 0.000 1.202 71 D HN 0.533 nan 8.370 nan 0.000 0.428 72 H N -1.401 117.674 119.070 0.009 0.000 3.003 72 H HA 0.252 4.808 4.556 -0.000 0.000 0.327 72 H C -0.831 174.534 175.328 0.063 0.000 1.353 72 H CA -0.632 55.439 56.048 0.038 0.000 1.142 72 H CB 0.993 30.777 29.762 0.036 0.000 1.864 72 H HN 0.209 nan 8.280 nan 0.000 0.529 73 D N 0.692 121.193 120.400 0.169 0.000 2.324 73 D HA 0.236 4.876 4.640 -0.000 0.000 0.212 73 D C 0.533 176.932 176.300 0.165 0.000 0.984 73 D CA 0.762 54.831 54.000 0.115 0.000 0.885 73 D CB 1.598 42.470 40.800 0.119 0.000 0.996 73 D HN 0.342 nan 8.370 nan 0.000 0.505 74 I N 1.337 122.072 120.570 0.275 0.000 2.533 74 I HA 0.269 4.438 4.170 -0.000 0.000 0.290 74 I C -0.898 175.422 176.117 0.338 0.000 1.056 74 I CA -0.752 60.704 61.300 0.260 0.000 1.057 74 I CB 3.210 41.339 38.000 0.215 0.000 1.240 74 I HN -0.211 nan 8.210 nan 0.000 0.423 75 L N 5.913 127.285 121.223 0.248 0.000 2.287 75 L HA 0.571 4.910 4.340 -0.000 0.000 0.287 75 L C -1.019 175.902 176.870 0.086 0.000 1.022 75 L CA -0.186 54.756 54.840 0.170 0.000 0.814 75 L CB 0.941 43.089 42.059 0.150 0.000 1.217 75 L HN 0.693 nan 8.230 nan 0.000 0.420 76 C N 4.632 123.923 119.300 -0.015 0.000 2.355 76 C HA 0.915 5.374 4.460 -0.000 0.000 0.332 76 C C 0.155 174.882 174.990 -0.439 0.000 1.255 76 C CA -0.483 58.337 59.018 -0.329 0.000 1.792 76 C CB 0.709 28.182 27.740 -0.445 0.000 2.300 76 C HN 0.894 nan 8.230 nan 0.000 0.515 77 A N 2.008 124.492 122.820 -0.560 0.000 2.500 77 A HA 0.673 4.993 4.320 -0.000 0.000 0.288 77 A C -0.362 177.177 177.584 -0.075 0.000 1.045 77 A CA -0.109 51.815 52.037 -0.187 0.000 0.830 77 A CB 0.493 19.579 19.000 0.143 0.000 1.337 77 A HN 1.172 nan 8.150 nan 0.000 0.400 78 G N 2.601 111.405 108.800 0.007 0.000 3.428 78 G HA2 0.550 4.509 3.960 -0.000 0.000 0.344 78 G HA3 0.550 4.509 3.960 -0.000 0.000 0.344 78 G C -0.082 174.781 174.900 -0.061 0.000 1.256 78 G CA -0.478 44.652 45.100 0.050 0.000 1.209 78 G HN 1.047 nan 8.290 nan 0.000 0.470 79 F N 1.503 121.257 119.950 -0.327 0.000 2.444 79 F HA 0.625 5.152 4.527 -0.000 0.000 0.331 79 F C -2.178 173.435 175.800 -0.312 0.000 1.167 79 F CA -3.610 54.013 58.000 -0.628 0.000 1.262 79 F CB -0.690 37.825 39.000 -0.809 0.000 1.196 79 F HN 0.072 nan 8.300 nan 0.000 0.583 80 P HA -0.022 nan 4.420 nan 0.000 0.263 80 P C 0.245 177.560 177.300 0.025 0.000 1.175 80 P CA 0.105 63.193 63.100 -0.021 0.000 0.761 80 P CB 0.222 31.955 31.700 0.055 0.000 0.794 81 C N 0.752 120.074 119.300 0.036 0.000 3.336 81 C HA 0.222 4.682 4.460 -0.000 0.000 0.291 81 C C 1.774 176.816 174.990 0.086 0.000 1.363 81 C CA -0.116 58.964 59.018 0.103 0.000 1.737 81 C CB -1.100 26.637 27.740 -0.004 0.000 2.274 81 C HN 0.430 nan 8.230 nan 0.000 0.663 82 Q N 2.692 122.513 119.800 0.034 0.000 2.181 82 Q HA 0.002 4.341 4.340 -0.000 0.000 0.205 82 Q C 2.290 178.215 176.000 -0.125 0.000 0.980 82 Q CA 2.262 58.049 55.803 -0.027 0.000 0.862 82 Q CB -0.346 28.357 28.738 -0.059 0.000 0.905 82 Q HN 0.825 nan 8.270 nan 0.000 0.429 83 A N -1.139 121.523 122.820 -0.263 0.000 2.208 83 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 83 A C 0.890 177.988 177.584 -0.810 0.000 1.161 83 A CA 0.467 52.173 52.037 -0.551 0.000 0.782 83 A CB -0.076 18.478 19.000 -0.744 0.000 0.816 83 A HN 0.345 nan 8.150 nan 0.000 0.477 84 F N -1.186 118.664 119.950 -0.166 0.000 2.746 84 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 84 F C 1.297 177.029 175.800 -0.114 0.000 1.095 84 F CA -0.150 57.701 58.000 -0.248 0.000 1.224 84 F CB -0.056 38.843 39.000 -0.169 0.000 1.060 84 F HN 0.059 nan 8.300 nan 0.000 0.584 85 S N 1.873 117.612 115.700 0.066 0.000 2.572 85 S HA 0.141 4.610 4.470 -0.000 0.000 0.279 85 S C 1.538 176.164 174.600 0.043 0.000 1.341 85 S CA -0.514 57.718 58.200 0.055 0.000 1.043 85 S CB 0.398 63.623 63.200 0.042 0.000 0.887 85 S HN 0.393 nan 8.310 nan 0.000 0.516 86 I N 2.177 122.776 120.570 0.048 0.000 3.176 86 I HA 0.095 4.265 4.170 -0.000 0.000 0.275 86 I C 1.656 177.792 176.117 0.031 0.000 1.298 86 I CA 0.849 62.175 61.300 0.043 0.000 1.445 86 I CB -0.232 37.792 38.000 0.041 0.000 1.075 86 I HN 0.441 nan 8.210 nan 0.000 0.482 87 S N 0.533 116.250 115.700 0.029 0.000 2.524 87 S HA 0.333 4.802 4.470 -0.000 0.000 0.216 87 S C 1.111 175.720 174.600 0.015 0.000 0.987 87 S CA 0.355 58.571 58.200 0.026 0.000 0.909 87 S CB -0.045 63.177 63.200 0.036 0.000 0.781 87 S HN 0.735 nan 8.310 nan 0.000 0.521 88 G N 0.506 109.309 108.800 0.004 0.000 2.890 88 G HA2 0.371 4.331 3.960 -0.000 0.000 0.189 88 G HA3 0.371 4.331 3.960 -0.000 0.000 0.189 88 G C -0.003 174.887 174.900 -0.017 0.000 1.342 88 G CA -0.434 44.656 45.100 -0.017 0.000 1.026 88 G HN 0.223 nan 8.290 nan 0.000 0.579 89 K N 0.031 120.410 120.400 -0.035 0.000 2.404 89 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 89 K C 0.375 176.965 176.600 -0.017 0.000 1.023 89 K CA 0.048 56.320 56.287 -0.026 0.000 1.094 89 K CB 0.333 32.813 32.500 -0.033 0.000 0.841 89 K HN 0.473 nan 8.250 nan 0.000 0.523 90 Q N 0.167 119.951 119.800 -0.027 0.000 2.408 90 Q HA -0.286 4.054 4.340 -0.000 0.000 0.290 90 Q C 0.290 176.328 176.000 0.065 0.000 1.221 90 Q CA 0.675 56.492 55.803 0.023 0.000 0.895 90 Q CB -1.182 27.653 28.738 0.163 0.000 1.241 90 Q HN 0.312 nan 8.270 nan 0.000 0.494 91 K N -0.219 120.139 120.400 -0.070 0.000 2.283 91 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 91 K C 1.512 178.056 176.600 -0.092 0.000 1.048 91 K CA 0.674 56.932 56.287 -0.049 0.000 0.948 91 K CB -0.081 32.382 32.500 -0.063 0.000 0.742 91 K HN 0.556 nan 8.250 nan 0.000 0.458 92 G N 1.627 110.191 108.800 -0.394 0.000 2.622 92 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.307 92 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.307 92 G C 0.581 175.321 174.900 -0.267 0.000 1.226 92 G CA 0.534 45.252 45.100 -0.637 0.000 0.997 92 G HN 0.198 nan 8.290 nan 0.000 0.551 93 F N 2.272 122.302 119.950 0.133 0.000 2.494 93 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 93 F C 2.599 178.468 175.800 0.116 0.000 1.106 93 F CA 1.722 59.847 58.000 0.210 0.000 1.452 93 F CB -0.058 39.119 39.000 0.295 0.000 1.085 93 F HN 0.301 nan 8.300 nan 0.000 0.569 94 E N -0.454 119.865 120.200 0.198 0.000 2.479 94 E HA -0.010 4.339 4.350 -0.000 0.000 0.193 94 E C 0.239 176.876 176.600 0.061 0.000 1.049 94 E CA 0.144 56.614 56.400 0.117 0.000 0.870 94 E CB -0.196 29.553 29.700 0.082 0.000 0.944 94 E HN 0.302 nan 8.360 nan 0.000 0.492 95 D N 0.427 120.845 120.400 0.030 0.000 2.175 95 D HA 0.059 4.699 4.640 -0.000 0.000 0.248 95 D C 1.191 177.517 176.300 0.042 0.000 1.047 95 D CA -0.061 53.934 54.000 -0.008 0.000 0.883 95 D CB 1.507 42.241 40.800 -0.109 0.000 1.180 95 D HN -0.107 nan 8.370 nan 0.000 0.438 96 S N 3.367 119.094 115.700 0.045 0.000 2.419 96 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 96 S C 1.291 175.948 174.600 0.096 0.000 1.019 96 S CA 0.814 59.061 58.200 0.077 0.000 0.982 96 S CB -0.050 63.197 63.200 0.078 0.000 0.789 96 S HN 0.489 nan 8.310 nan 0.000 0.490 97 R N 0.981 121.522 120.500 0.069 0.000 2.427 97 R HA 0.389 4.729 4.340 -0.000 0.000 0.262 97 R C 1.545 177.897 176.300 0.086 0.000 0.943 97 R CA 0.497 56.647 56.100 0.083 0.000 1.081 97 R CB -0.103 30.239 30.300 0.070 0.000 1.166 97 R HN 0.453 nan 8.270 nan 0.000 0.534 98 G N -0.184 108.672 108.800 0.093 0.000 3.277 98 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.243 98 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.243 98 G C 0.714 175.884 174.900 0.450 0.000 1.107 98 G CA 0.050 45.243 45.100 0.156 0.000 0.771 98 G HN 0.332 nan 8.290 nan 0.000 0.544 99 T N -1.506 113.275 114.554 0.378 0.000 3.129 99 T HA 0.262 4.612 4.350 -0.000 0.000 0.267 99 T C 1.811 176.695 174.700 0.306 0.000 1.018 99 T CA -0.337 62.053 62.100 0.483 0.000 0.903 99 T CB 0.122 69.237 68.868 0.413 0.000 1.067 99 T HN -0.055 nan 8.240 nan 0.000 0.549 100 L N 0.346 121.679 121.223 0.183 0.000 2.191 100 L HA 0.101 4.440 4.340 -0.000 0.000 0.212 100 L C 2.064 178.834 176.870 -0.167 0.000 1.103 100 L CA 1.345 56.204 54.840 0.032 0.000 0.769 100 L CB -1.571 40.455 42.059 -0.056 0.000 0.908 100 L HN 0.373 nan 8.230 nan 0.000 0.438 101 F N 0.862 120.537 119.950 -0.458 0.000 2.154 101 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 101 F C 2.167 177.624 175.800 -0.572 0.000 1.087 101 F CA 1.332 58.877 58.000 -0.759 0.000 1.274 101 F CB -0.476 38.046 39.000 -0.797 0.000 1.009 101 F HN -0.031 nan 8.300 nan 0.000 0.485 102 F N 0.675 120.421 119.950 -0.340 0.000 2.365 102 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 102 F C 2.367 177.978 175.800 -0.314 0.000 1.090 102 F CA 1.246 59.015 58.000 -0.385 0.000 1.408 102 F CB -0.913 37.982 39.000 -0.175 0.000 1.060 102 F HN 0.053 nan 8.300 nan 0.000 0.534 103 D N 0.274 120.609 120.400 -0.109 0.000 2.149 103 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 103 D C 2.441 178.654 176.300 -0.144 0.000 0.972 103 D CA 1.123 55.080 54.000 -0.072 0.000 0.835 103 D CB -0.092 40.709 40.800 0.002 0.000 0.966 103 D HN 0.285 nan 8.370 nan 0.000 0.476 104 I N 1.681 122.101 120.570 -0.250 0.000 2.179 104 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 104 I C 2.699 178.626 176.117 -0.317 0.000 1.088 104 I CA 0.901 62.046 61.300 -0.259 0.000 1.357 104 I CB -0.214 37.589 38.000 -0.328 0.000 1.051 104 I HN -0.098 nan 8.210 nan 0.000 0.409 105 A N 0.748 123.252 122.820 -0.527 0.000 1.917 105 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 105 A C 2.444 179.914 177.584 -0.190 0.000 1.182 105 A CA 2.095 53.890 52.037 -0.403 0.000 0.633 105 A CB -0.763 17.944 19.000 -0.488 0.000 0.819 105 A HN 0.401 nan 8.150 nan 0.000 0.448 106 R N -0.391 120.017 120.500 -0.154 0.000 2.096 106 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 106 R C 1.899 178.157 176.300 -0.070 0.000 1.127 106 R CA 1.715 57.764 56.100 -0.085 0.000 0.968 106 R CB -0.343 29.916 30.300 -0.068 0.000 0.861 106 R HN 0.569 nan 8.270 nan 0.000 0.440 107 I N 0.227 120.749 120.570 -0.080 0.000 2.286 107 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 107 I C 2.196 178.298 176.117 -0.026 0.000 1.104 107 I CA 0.651 61.921 61.300 -0.050 0.000 1.397 107 I CB -0.024 37.947 38.000 -0.049 0.000 1.072 107 I HN 0.006 nan 8.210 nan 0.000 0.417 108 V N 0.765 120.650 119.914 -0.047 0.000 2.332 108 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 108 V C 2.594 178.697 176.094 0.016 0.000 1.055 108 V CA 1.866 64.150 62.300 -0.028 0.000 1.038 108 V CB -0.823 30.933 31.823 -0.111 0.000 0.651 108 V HN 0.392 nan 8.190 nan 0.000 0.450 109 R N -0.459 120.040 120.500 -0.003 0.000 2.103 109 R HA -0.201 4.138 4.340 -0.000 0.000 0.242 109 R C 2.435 178.741 176.300 0.010 0.000 1.142 109 R CA 1.785 57.894 56.100 0.015 0.000 0.960 109 R CB -0.116 30.180 30.300 -0.006 0.000 0.858 109 R HN 0.495 nan 8.270 nan 0.000 0.439 110 E N -0.010 120.186 120.200 -0.007 0.000 2.051 110 E HA -0.094 4.256 4.350 -0.000 0.000 0.189 110 E C 1.797 178.387 176.600 -0.017 0.000 0.979 110 E CA 0.970 57.362 56.400 -0.014 0.000 0.803 110 E CB 0.182 29.867 29.700 -0.024 0.000 0.761 110 E HN 0.175 nan 8.360 nan 0.000 0.451 111 K N 0.782 121.171 120.400 -0.019 0.000 2.305 111 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 111 K C 0.244 176.796 176.600 -0.080 0.000 1.047 111 K CA 0.069 56.319 56.287 -0.062 0.000 0.976 111 K CB -0.011 32.452 32.500 -0.063 0.000 0.765 111 K HN 0.063 nan 8.250 nan 0.000 0.474 112 K N 2.048 122.450 120.400 0.004 0.000 4.075 112 K HA -0.164 4.155 4.320 -0.000 0.000 0.278 112 K C -2.321 174.302 176.600 0.039 0.000 0.862 112 K CA 0.070 56.405 56.287 0.080 0.000 0.762 112 K CB -1.231 31.292 32.500 0.038 0.000 1.660 112 K HN 0.281 nan 8.250 nan 0.000 0.437 113 P HA 0.048 nan 4.420 nan 0.000 0.277 113 P C 0.172 177.557 177.300 0.142 0.000 1.271 113 P CA -0.394 62.696 63.100 -0.017 0.000 0.795 113 P CB 0.860 32.520 31.700 -0.066 0.000 1.101 114 K N -0.690 119.773 120.400 0.106 0.000 2.031 114 K HA 0.063 4.382 4.320 -0.000 0.000 0.205 114 K C 0.379 177.094 176.600 0.192 0.000 1.049 114 K CA 1.138 57.510 56.287 0.141 0.000 0.939 114 K CB -0.108 32.459 32.500 0.111 0.000 0.717 114 K HN 0.245 nan 8.250 nan 0.000 0.438 115 V N 1.061 121.044 119.914 0.114 0.000 2.789 115 V HA 0.309 4.429 4.120 -0.000 0.000 0.311 115 V C -0.785 175.307 176.094 -0.003 0.000 1.073 115 V CA -1.027 61.256 62.300 -0.028 0.000 0.921 115 V CB 2.219 33.950 31.823 -0.154 0.000 1.009 115 V HN -0.225 nan 8.190 nan 0.000 0.426 116 V N 4.383 124.248 119.914 -0.083 0.000 2.444 116 V HA 0.503 4.623 4.120 -0.000 0.000 0.294 116 V C -1.118 175.007 176.094 0.053 0.000 1.022 116 V CA -0.421 61.864 62.300 -0.025 0.000 0.850 116 V CB 1.729 33.472 31.823 -0.134 0.000 0.992 116 V HN 0.702 nan 8.190 nan 0.000 0.426 117 F N 6.814 126.734 119.950 -0.050 0.000 2.430 117 F HA 0.724 5.250 4.527 -0.000 0.000 0.362 117 F C -0.442 175.405 175.800 0.078 0.000 1.103 117 F CA -1.525 56.483 58.000 0.014 0.000 1.045 117 F CB 1.322 40.354 39.000 0.053 0.000 1.276 117 F HN 0.400 nan 8.300 nan 0.000 0.444 118 M N 3.883 123.709 119.600 0.377 0.000 2.777 118 M HA 0.506 4.986 4.480 -0.000 0.000 0.307 118 M C -0.708 175.701 176.300 0.183 0.000 1.228 118 M CA -0.778 54.658 55.300 0.227 0.000 0.871 118 M CB 2.680 35.455 32.600 0.290 0.000 1.721 118 M HN 0.438 nan 8.290 nan 0.000 0.487 119 E N 1.510 121.705 120.200 -0.007 0.000 2.352 119 E HA 0.475 4.825 4.350 -0.000 0.000 0.280 119 E C -2.138 174.137 176.600 -0.542 0.000 0.930 119 E CA -0.317 55.948 56.400 -0.226 0.000 0.765 119 E CB 2.621 32.276 29.700 -0.075 0.000 1.219 119 E HN 0.835 nan 8.360 nan 0.000 0.434 120 N N 0.945 119.271 118.700 -0.624 0.000 3.378 120 N HA 0.255 4.995 4.740 -0.000 0.000 0.294 120 N C -0.667 174.578 175.510 -0.441 0.000 1.544 120 N CA -0.052 52.581 53.050 -0.696 0.000 0.872 120 N CB 1.510 39.291 38.487 -1.177 0.000 1.670 120 N HN 0.287 nan 8.380 nan 0.000 0.551 121 V N 0.324 120.065 119.914 -0.287 0.000 3.264 121 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 121 V C 1.891 177.934 176.094 -0.086 0.000 1.086 121 V CA -0.143 62.074 62.300 -0.137 0.000 1.090 121 V CB 0.656 32.459 31.823 -0.034 0.000 1.112 121 V HN 0.859 nan 8.190 nan 0.000 0.472 122 K N 1.037 121.410 120.400 -0.045 0.000 2.057 122 K HA -0.223 4.096 4.320 -0.000 0.000 0.207 122 K C 1.804 178.427 176.600 0.037 0.000 1.049 122 K CA 2.199 58.479 56.287 -0.012 0.000 0.931 122 K CB -0.319 32.178 32.500 -0.004 0.000 0.714 122 K HN 0.840 nan 8.250 nan 0.000 0.440 123 N N 0.000 118.733 118.700 0.055 0.000 2.585 123 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 123 N C 1.239 176.813 175.510 0.107 0.000 1.102 123 N CA 0.538 53.636 53.050 0.081 0.000 0.920 123 N CB -0.232 38.309 38.487 0.089 0.000 0.963 123 N HN 0.253 nan 8.380 nan 0.000 0.447 124 F N 0.427 120.323 119.950 -0.090 0.000 2.234 124 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 124 F C 2.051 177.792 175.800 -0.099 0.000 1.087 124 F CA 1.138 59.024 58.000 -0.191 0.000 1.340 124 F CB -0.182 38.616 39.000 -0.335 0.000 1.031 124 F HN 0.100 nan 8.300 nan 0.000 0.500 125 A N -1.532 121.366 122.820 0.131 0.000 2.168 125 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 125 A C 2.084 179.682 177.584 0.024 0.000 1.152 125 A CA 1.585 53.671 52.037 0.081 0.000 0.716 125 A CB -0.559 18.495 19.000 0.090 0.000 0.794 125 A HN 0.383 nan 8.150 nan 0.000 0.465 126 S N -1.720 113.994 115.700 0.023 0.000 2.564 126 S HA 0.097 4.567 4.470 -0.000 0.000 0.231 126 S C 0.726 175.331 174.600 0.008 0.000 1.067 126 S CA -0.547 57.663 58.200 0.017 0.000 0.908 126 S CB -0.391 62.826 63.200 0.029 0.000 0.809 126 S HN 0.743 nan 8.310 nan 0.000 0.491 127 H N 3.175 122.195 119.070 -0.083 0.000 3.193 127 H HA -0.100 4.456 4.556 -0.000 0.000 0.306 127 H C -0.147 175.124 175.328 -0.095 0.000 0.960 127 H CA 1.576 57.573 56.048 -0.084 0.000 1.375 127 H CB -0.045 29.662 29.762 -0.092 0.000 1.321 127 H HN 0.211 nan 8.280 nan 0.000 0.578 128 D N 3.866 123.929 120.400 -0.561 0.000 2.746 128 D HA -0.236 4.404 4.640 -0.000 0.000 0.241 128 D C 0.084 176.285 176.300 -0.165 0.000 1.140 128 D CA 1.529 55.293 54.000 -0.393 0.000 0.707 128 D CB -1.690 38.866 40.800 -0.407 0.000 1.034 128 D HN 0.935 nan 8.370 nan 0.000 0.423 129 N N -0.753 117.876 118.700 -0.118 0.000 2.681 129 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 129 N C 1.105 176.589 175.510 -0.043 0.000 1.133 129 N CA 1.652 54.665 53.050 -0.062 0.000 0.732 129 N CB -1.030 37.428 38.487 -0.048 0.000 1.107 129 N HN 0.915 nan 8.380 nan 0.000 0.559 130 G N -1.452 107.317 108.800 -0.052 0.000 2.176 130 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.253 130 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.253 130 G C 0.901 175.782 174.900 -0.030 0.000 0.979 130 G CA 0.427 45.507 45.100 -0.033 0.000 0.641 130 G HN 0.471 nan 8.290 nan 0.000 0.530 131 N N 0.446 119.128 118.700 -0.029 0.000 2.120 131 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 131 N C 2.191 177.716 175.510 0.025 0.000 1.024 131 N CA 1.894 54.949 53.050 0.008 0.000 0.852 131 N CB -0.485 38.019 38.487 0.029 0.000 1.003 131 N HN 0.472 nan 8.380 nan 0.000 0.424 132 T N 2.011 116.550 114.554 -0.025 0.000 2.759 132 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 132 T C 1.962 176.533 174.700 -0.214 0.000 1.042 132 T CA 0.710 62.738 62.100 -0.120 0.000 1.140 132 T CB -0.235 68.411 68.868 -0.370 0.000 0.864 132 T HN 0.074 nan 8.240 nan 0.000 0.455 133 L N 1.123 122.235 121.223 -0.185 0.000 2.044 133 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 133 L C 2.426 179.266 176.870 -0.051 0.000 1.075 133 L CA 1.728 56.528 54.840 -0.067 0.000 0.747 133 L CB -0.681 41.395 42.059 0.028 0.000 0.903 133 L HN 0.041 nan 8.230 nan 0.000 0.435 134 E N -0.384 119.797 120.200 -0.031 0.000 2.118 134 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 134 E C 2.227 178.789 176.600 -0.064 0.000 0.992 134 E CA 1.656 58.033 56.400 -0.038 0.000 0.804 134 E CB -0.289 29.410 29.700 -0.003 0.000 0.741 134 E HN 0.415 nan 8.360 nan 0.000 0.458 135 V N 0.714 120.619 119.914 -0.015 0.000 2.332 135 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 135 V C 2.581 178.629 176.094 -0.076 0.000 1.055 135 V CA 1.406 63.717 62.300 0.019 0.000 1.038 135 V CB -0.556 31.355 31.823 0.148 0.000 0.651 135 V HN 0.079 nan 8.190 nan 0.000 0.450 136 V N -0.050 119.735 119.914 -0.214 0.000 2.295 136 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 136 V C 2.437 178.211 176.094 -0.533 0.000 1.049 136 V CA 2.425 64.449 62.300 -0.461 0.000 1.024 136 V CB -0.674 30.871 31.823 -0.464 0.000 0.648 136 V HN 0.576 nan 8.190 nan 0.000 0.447 137 K N 0.222 120.192 120.400 -0.717 0.000 2.032 137 K HA -0.239 4.080 4.320 -0.000 0.000 0.209 137 K C 2.052 178.435 176.600 -0.363 0.000 1.048 137 K CA 2.017 57.752 56.287 -0.920 0.000 0.927 137 K CB -0.205 31.960 32.500 -0.557 0.000 0.712 137 K HN 0.423 nan 8.250 nan 0.000 0.441 138 N N 0.214 118.807 118.700 -0.180 0.000 2.120 138 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 138 N C 1.709 177.214 175.510 -0.009 0.000 1.024 138 N CA 1.863 54.878 53.050 -0.058 0.000 0.852 138 N CB -0.804 37.671 38.487 -0.019 0.000 1.003 138 N HN 0.251 nan 8.380 nan 0.000 0.424 139 T N 1.656 116.222 114.554 0.020 0.000 2.684 139 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 139 T C 1.887 176.638 174.700 0.086 0.000 1.036 139 T CA 1.057 63.219 62.100 0.102 0.000 1.148 139 T CB -0.078 68.948 68.868 0.263 0.000 0.863 139 T HN 0.119 nan 8.240 nan 0.000 0.436 140 M N 1.583 121.212 119.600 0.048 0.000 2.099 140 M HA -0.009 4.470 4.480 -0.000 0.000 0.262 140 M C 1.996 178.387 176.300 0.152 0.000 1.067 140 M CA 1.290 56.642 55.300 0.086 0.000 1.124 140 M CB -1.601 31.041 32.600 0.070 0.000 1.353 140 M HN 0.345 nan 8.290 nan 0.000 0.410 141 N N 0.077 118.829 118.700 0.088 0.000 2.104 141 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 141 N C 1.675 177.246 175.510 0.102 0.000 1.024 141 N CA 1.140 54.253 53.050 0.106 0.000 0.853 141 N CB -0.173 38.351 38.487 0.062 0.000 1.008 141 N HN 0.473 nan 8.380 nan 0.000 0.424 142 E N 1.131 121.380 120.200 0.080 0.000 2.209 142 E HA -0.162 4.187 4.350 -0.000 0.000 0.196 142 E C 1.331 177.986 176.600 0.092 0.000 0.993 142 E CA 0.734 57.176 56.400 0.071 0.000 0.819 142 E CB 0.046 29.780 29.700 0.056 0.000 0.745 142 E HN 0.411 nan 8.360 nan 0.000 0.477 143 L N 0.234 121.547 121.223 0.151 0.000 2.592 143 L HA 0.074 4.414 4.340 -0.000 0.000 0.227 143 L C 0.155 177.163 176.870 0.229 0.000 1.127 143 L CA 0.173 55.139 54.840 0.210 0.000 0.884 143 L CB 0.307 42.527 42.059 0.267 0.000 1.065 143 L HN 0.081 nan 8.230 nan 0.000 0.457 144 D N -1.330 119.160 120.400 0.150 0.000 2.956 144 D HA -0.206 4.433 4.640 -0.000 0.000 0.223 144 D C -0.865 175.361 176.300 -0.123 0.000 1.102 144 D CA 0.591 54.591 54.000 0.000 0.000 0.797 144 D CB -1.180 39.568 40.800 -0.088 0.000 1.094 144 D HN 0.186 nan 8.370 nan 0.000 0.438 145 Y N -0.398 119.947 120.300 0.076 0.000 2.570 145 Y HA 0.583 5.133 4.550 -0.000 0.000 0.345 145 Y C 0.979 176.956 175.900 0.129 0.000 1.014 145 Y CA -0.410 57.754 58.100 0.108 0.000 1.063 145 Y CB 1.620 40.148 38.460 0.112 0.000 1.272 145 Y HN 0.007 nan 8.280 nan 0.000 0.477 146 S N 0.646 116.539 115.700 0.322 0.000 2.669 146 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 146 S C -1.195 173.563 174.600 0.262 0.000 1.225 146 S CA -0.497 57.839 58.200 0.227 0.000 0.991 146 S CB 1.229 64.548 63.200 0.199 0.000 0.987 146 S HN 0.479 nan 8.310 nan 0.000 0.552 147 F N 1.594 121.493 119.950 -0.085 0.000 2.612 147 F HA 0.417 4.944 4.527 -0.000 0.000 0.332 147 F C -0.683 175.023 175.800 -0.157 0.000 1.167 147 F CA -0.503 57.463 58.000 -0.057 0.000 0.970 147 F CB 1.175 40.186 39.000 0.018 0.000 1.234 147 F HN 0.703 nan 8.300 nan 0.000 0.453 148 H N 4.432 123.261 119.070 -0.402 0.000 2.495 148 H HA 0.860 5.416 4.556 -0.000 0.000 0.348 148 H C -0.929 174.230 175.328 -0.281 0.000 1.113 148 H CA -0.899 55.048 56.048 -0.169 0.000 1.195 148 H CB 1.914 31.696 29.762 0.033 0.000 1.521 148 H HN 0.721 nan 8.280 nan 0.000 0.509 149 A N 2.812 125.678 122.820 0.076 0.000 2.547 149 A HA 0.611 4.931 4.320 -0.000 0.000 0.297 149 A C -0.960 176.626 177.584 0.004 0.000 1.056 149 A CA -0.725 51.340 52.037 0.047 0.000 0.688 149 A CB 2.449 21.373 19.000 -0.127 0.000 1.282 149 A HN 0.673 nan 8.150 nan 0.000 0.400 150 K N 1.089 121.394 120.400 -0.159 0.000 2.587 150 K HA 0.540 4.859 4.320 -0.000 0.000 0.276 150 K C -1.917 174.570 176.600 -0.189 0.000 0.956 150 K CA -0.566 55.504 56.287 -0.363 0.000 0.857 150 K CB 2.132 34.017 32.500 -1.025 0.000 1.431 150 K HN 0.537 nan 8.250 nan 0.000 0.420 151 V N 4.679 124.525 119.914 -0.114 0.000 2.407 151 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 151 V C -0.331 175.774 176.094 0.018 0.000 1.037 151 V CA -0.513 61.776 62.300 -0.018 0.000 0.900 151 V CB 0.884 32.699 31.823 -0.014 0.000 0.983 151 V HN 0.520 nan 8.190 nan 0.000 0.459 152 L N 4.251 125.560 121.223 0.143 0.000 2.381 152 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 152 L C -0.396 176.587 176.870 0.189 0.000 0.997 152 L CA -0.690 54.246 54.840 0.161 0.000 0.818 152 L CB 2.246 44.358 42.059 0.088 0.000 1.310 152 L HN 0.477 nan 8.230 nan 0.000 0.416 153 N N 0.867 119.673 118.700 0.177 0.000 2.408 153 N HA 0.362 5.102 4.740 -0.000 0.000 0.280 153 N C 0.539 176.154 175.510 0.175 0.000 1.002 153 N CA -0.085 53.043 53.050 0.130 0.000 0.907 153 N CB 2.187 40.709 38.487 0.060 0.000 1.161 153 N HN 0.757 nan 8.380 nan 0.000 0.488 154 A N 3.436 126.337 122.820 0.135 0.000 2.032 154 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 154 A C 1.875 179.490 177.584 0.052 0.000 1.165 154 A CA 1.501 53.614 52.037 0.128 0.000 0.645 154 A CB -0.640 18.405 19.000 0.075 0.000 0.807 154 A HN 0.757 nan 8.150 nan 0.000 0.453 155 L N -2.556 118.661 121.223 -0.009 0.000 2.265 155 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 155 L C 0.938 177.681 176.870 -0.212 0.000 1.117 155 L CA 2.040 56.826 54.840 -0.089 0.000 0.782 155 L CB -0.620 41.404 42.059 -0.059 0.000 0.914 155 L HN 0.109 nan 8.230 nan 0.000 0.441 156 D N -1.100 119.131 120.400 -0.282 0.000 2.340 156 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 156 D C 0.403 175.941 176.300 -1.270 0.000 1.039 156 D CA 0.786 54.397 54.000 -0.649 0.000 0.866 156 D CB 0.163 40.576 40.800 -0.645 0.000 0.913 156 D HN 0.536 nan 8.370 nan 0.000 0.523 157 Y N -0.458 119.501 120.300 -0.570 0.000 2.713 157 Y HA 0.357 4.907 4.550 -0.000 0.000 0.269 157 Y C 1.519 177.235 175.900 -0.307 0.000 1.106 157 Y CA -0.406 57.289 58.100 -0.675 0.000 1.174 157 Y CB 1.021 39.391 38.460 -0.149 0.000 1.186 157 Y HN -0.048 nan 8.280 nan 0.000 0.555 158 G N 0.512 109.129 108.800 -0.304 0.000 2.159 158 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 158 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 158 G C -0.268 174.637 174.900 0.007 0.000 0.977 158 G CA -0.155 44.973 45.100 0.047 0.000 0.652 158 G HN 0.193 nan 8.290 nan 0.000 0.531 159 I N 1.670 122.221 120.570 -0.032 0.000 2.418 159 I HA 0.311 4.480 4.170 -0.000 0.000 0.287 159 I C -2.024 174.048 176.117 -0.075 0.000 1.008 159 I CA -2.723 58.556 61.300 -0.035 0.000 1.104 159 I CB 1.776 39.780 38.000 0.006 0.000 1.264 159 I HN -0.142 nan 8.210 nan 0.000 0.438 160 P HA 0.072 nan 4.420 nan 0.000 0.238 160 P C -0.453 176.820 177.300 -0.046 0.000 1.729 160 P CA 0.260 63.298 63.100 -0.103 0.000 1.055 160 P CB 0.180 31.802 31.700 -0.130 0.000 1.980 161 Q N 1.068 120.850 119.800 -0.030 0.000 2.320 161 Q HA 0.237 4.577 4.340 -0.000 0.000 0.272 161 Q C -1.039 174.959 176.000 -0.005 0.000 1.023 161 Q CA -0.817 54.978 55.803 -0.013 0.000 0.855 161 Q CB 2.308 31.042 28.738 -0.006 0.000 1.367 161 Q HN 0.010 nan 8.270 nan 0.000 0.406 162 K N 3.847 124.242 120.400 -0.009 0.000 2.183 162 K HA 0.247 4.567 4.320 -0.000 0.000 0.272 162 K C -0.877 175.725 176.600 0.004 0.000 1.113 162 K CA -0.033 56.252 56.287 -0.004 0.000 0.949 162 K CB 0.388 32.879 32.500 -0.015 0.000 1.365 162 K HN 0.475 nan 8.250 nan 0.000 0.420 163 R N 3.701 124.213 120.500 0.020 0.000 2.467 163 R HA 0.141 4.481 4.340 -0.000 0.000 0.299 163 R C -1.201 175.122 176.300 0.038 0.000 1.120 163 R CA -0.427 55.688 56.100 0.025 0.000 0.940 163 R CB 0.992 31.311 30.300 0.031 0.000 1.161 163 R HN 0.548 nan 8.270 nan 0.000 0.506 164 E N 4.586 124.799 120.200 0.022 0.000 2.115 164 E HA 0.317 4.667 4.350 -0.000 0.000 0.282 164 E C -0.424 176.164 176.600 -0.019 0.000 0.987 164 E CA -0.721 55.693 56.400 0.023 0.000 0.797 164 E CB 1.242 30.952 29.700 0.016 0.000 1.086 164 E HN 0.243 nan 8.360 nan 0.000 0.397 165 R N 2.160 122.634 120.500 -0.044 0.000 2.867 165 R HA 0.513 4.852 4.340 -0.000 0.000 0.268 165 R C -0.458 175.655 176.300 -0.312 0.000 1.014 165 R CA -0.943 55.023 56.100 -0.224 0.000 0.946 165 R CB 1.760 31.825 30.300 -0.391 0.000 1.208 165 R HN 0.537 nan 8.270 nan 0.000 0.477 166 I N 1.460 121.798 120.570 -0.388 0.000 2.392 166 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 166 I C -1.115 174.725 176.117 -0.460 0.000 0.985 166 I CA -0.793 60.338 61.300 -0.282 0.000 1.221 166 I CB 0.734 38.647 38.000 -0.145 0.000 1.366 166 I HN 0.431 nan 8.210 nan 0.000 0.467 167 Y N 6.976 127.291 120.300 0.024 0.000 2.364 167 Y HA 0.527 5.076 4.550 -0.000 0.000 0.340 167 Y C -0.363 175.658 175.900 0.201 0.000 0.975 167 Y CA -0.760 57.441 58.100 0.169 0.000 1.089 167 Y CB 1.908 40.558 38.460 0.318 0.000 1.192 167 Y HN 0.376 nan 8.280 nan 0.000 0.454 168 M N 5.646 125.423 119.600 0.295 0.000 2.142 168 M HA 0.517 4.996 4.480 -0.000 0.000 0.299 168 M C -1.542 174.814 176.300 0.094 0.000 0.960 168 M CA -0.505 54.867 55.300 0.122 0.000 0.920 168 M CB 1.651 34.304 32.600 0.088 0.000 1.541 168 M HN 0.349 nan 8.290 nan 0.000 0.429 169 I N 2.494 123.005 120.570 -0.098 0.000 2.404 169 I HA 0.541 4.710 4.170 -0.000 0.000 0.293 169 I C -0.680 175.254 176.117 -0.305 0.000 0.992 169 I CA -0.758 60.333 61.300 -0.348 0.000 1.149 169 I CB 1.299 38.795 38.000 -0.841 0.000 1.315 169 I HN 0.712 nan 8.210 nan 0.000 0.446 170 C N 6.078 125.183 119.300 -0.326 0.000 2.431 170 C HA 0.666 5.126 4.460 -0.000 0.000 0.321 170 C C -0.295 174.591 174.990 -0.174 0.000 1.202 170 C CA -0.763 58.201 59.018 -0.091 0.000 1.398 170 C CB 0.649 28.441 27.740 0.086 0.000 2.047 170 C HN 0.531 nan 8.230 nan 0.000 0.465 171 F N 1.261 121.342 119.950 0.218 0.000 2.450 171 F HA 0.550 5.077 4.527 -0.000 0.000 0.332 171 F C 0.890 176.801 175.800 0.185 0.000 1.093 171 F CA -0.686 57.425 58.000 0.185 0.000 1.003 171 F CB 0.891 39.937 39.000 0.077 0.000 1.151 171 F HN 0.456 nan 8.300 nan 0.000 0.474 172 R N 1.982 122.597 120.500 0.193 0.000 2.489 172 R HA 0.043 4.383 4.340 -0.000 0.000 0.287 172 R C 0.942 177.177 176.300 -0.108 0.000 1.053 172 R CA -0.099 55.829 56.100 -0.287 0.000 1.036 172 R CB 0.449 30.567 30.300 -0.303 0.000 0.966 172 R HN 0.693 nan 8.270 nan 0.000 0.432 173 N N 2.659 121.261 118.700 -0.163 0.000 2.137 173 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 173 N C 0.925 176.410 175.510 -0.042 0.000 1.017 173 N CA 1.729 54.744 53.050 -0.058 0.000 0.859 173 N CB -0.099 38.355 38.487 -0.055 0.000 1.002 173 N HN 0.678 nan 8.380 nan 0.000 0.428 174 D N 0.225 120.586 120.400 -0.065 0.000 2.378 174 D HA -0.123 4.517 4.640 -0.000 0.000 0.222 174 D C 1.548 177.833 176.300 -0.026 0.000 0.980 174 D CA 0.394 54.369 54.000 -0.042 0.000 0.907 174 D CB -0.234 40.537 40.800 -0.049 0.000 0.899 174 D HN 0.318 nan 8.370 nan 0.000 0.527 175 L N -0.386 120.827 121.223 -0.016 0.000 2.509 175 L HA 0.029 4.369 4.340 -0.000 0.000 0.222 175 L C 0.445 177.306 176.870 -0.016 0.000 1.123 175 L CA -0.171 54.665 54.840 -0.007 0.000 0.856 175 L CB -0.792 41.281 42.059 0.024 0.000 0.985 175 L HN -0.092 nan 8.230 nan 0.000 0.456 176 N N 1.304 119.998 118.700 -0.010 0.000 2.699 176 N HA -0.207 4.533 4.740 -0.000 0.000 0.256 176 N C -0.393 175.097 175.510 -0.033 0.000 0.993 176 N CA 0.249 53.294 53.050 -0.009 0.000 0.759 176 N CB -0.634 37.851 38.487 -0.003 0.000 0.906 176 N HN 0.098 nan 8.380 nan 0.000 0.541 177 I N 0.903 121.420 120.570 -0.088 0.000 2.436 177 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 177 I C 1.044 177.083 176.117 -0.129 0.000 1.083 177 I CA 0.396 61.570 61.300 -0.211 0.000 1.372 177 I CB 1.281 38.905 38.000 -0.628 0.000 1.408 177 I HN 0.352 nan 8.210 nan 0.000 0.516 178 Q N 4.717 124.474 119.800 -0.073 0.000 2.139 178 Q HA 0.117 4.457 4.340 -0.000 0.000 0.219 178 Q C 0.218 176.196 176.000 -0.035 0.000 0.805 178 Q CA 0.069 55.864 55.803 -0.014 0.000 1.024 178 Q CB 0.415 29.163 28.738 0.016 0.000 1.163 178 Q HN 0.772 nan 8.270 nan 0.000 0.485 179 N N -0.712 117.929 118.700 -0.098 0.000 2.451 179 N HA 0.055 4.794 4.740 -0.000 0.000 0.271 179 N C -0.703 174.719 175.510 -0.147 0.000 1.410 179 N CA -0.453 52.520 53.050 -0.128 0.000 0.884 179 N CB -0.417 37.947 38.487 -0.205 0.000 1.332 179 N HN -0.053 nan 8.380 nan 0.000 0.498 180 F N 2.879 122.654 119.950 -0.292 0.000 2.412 180 F HA 0.383 4.910 4.527 -0.001 0.000 0.348 180 F C 0.114 175.743 175.800 -0.285 0.000 1.102 180 F CA -0.315 57.481 58.000 -0.339 0.000 1.196 180 F CB 0.938 39.656 39.000 -0.470 0.000 1.144 180 F HN 0.247 nan 8.300 nan 0.000 0.541 181 Q N 4.778 123.764 119.800 -1.357 0.000 2.345 181 Q HA 0.410 4.750 4.340 -0.000 0.000 0.275 181 Q C -1.845 173.478 176.000 -1.128 0.000 1.063 181 Q CA -0.896 54.351 55.803 -0.927 0.000 0.819 181 Q CB 1.754 30.247 28.738 -0.408 0.000 1.356 181 Q HN 0.546 nan 8.270 nan 0.000 0.418 182 F N 2.716 122.363 119.950 -0.505 0.000 2.459 182 F HA 0.328 4.855 4.527 -0.000 0.000 0.346 182 F C -1.604 174.082 175.800 -0.190 0.000 1.128 182 F CA -1.416 56.419 58.000 -0.276 0.000 1.268 182 F CB 0.418 39.372 39.000 -0.075 0.000 1.161 182 F HN 0.465 nan 8.300 nan 0.000 0.583 183 P HA 0.049 nan 4.420 nan 0.000 0.272 183 P C -1.010 176.399 177.300 0.181 0.000 1.230 183 P CA -0.416 62.726 63.100 0.069 0.000 0.788 183 P CB 0.714 32.455 31.700 0.067 0.000 0.949 184 K N 1.716 122.179 120.400 0.104 0.000 2.143 184 K HA 0.437 4.756 4.320 -0.000 0.000 0.272 184 K C -2.110 174.470 176.600 -0.032 0.000 1.001 184 K CA -1.805 54.514 56.287 0.054 0.000 0.915 184 K CB -0.256 32.244 32.500 -0.001 0.000 1.047 184 K HN 0.347 nan 8.250 nan 0.000 0.458 185 P HA 0.237 nan 4.420 nan 0.000 0.272 185 P C -0.775 176.360 177.300 -0.275 0.000 1.240 185 P CA -0.244 62.505 63.100 -0.584 0.000 0.791 185 P CB 0.309 31.735 31.700 -0.456 0.000 0.978 186 F N -2.868 116.846 119.950 -0.393 0.000 2.662 186 F HA 0.503 5.030 4.527 -0.000 0.000 0.312 186 F C -0.228 175.453 175.800 -0.198 0.000 1.113 186 F CA -1.646 56.206 58.000 -0.246 0.000 0.951 186 F CB 0.920 39.787 39.000 -0.222 0.000 1.344 186 F HN 0.249 nan 8.300 nan 0.000 0.462 187 E N 1.772 122.041 120.200 0.116 0.000 2.452 187 E HA 0.159 4.509 4.350 -0.000 0.000 0.261 187 E C -1.256 175.378 176.600 0.056 0.000 0.987 187 E CA -0.481 55.946 56.400 0.044 0.000 0.926 187 E CB 0.919 30.653 29.700 0.056 0.000 0.934 187 E HN 0.713 nan 8.360 nan 0.000 0.452 188 L N 4.937 126.137 121.223 -0.039 0.000 2.350 188 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 188 L C -0.030 176.776 176.870 -0.106 0.000 1.099 188 L CA 0.158 54.932 54.840 -0.110 0.000 0.808 188 L CB 0.996 42.931 42.059 -0.206 0.000 1.149 188 L HN 0.588 nan 8.230 nan 0.000 0.442 189 N N 1.841 120.434 118.700 -0.178 0.000 2.167 189 N HA 0.174 4.914 4.740 -0.000 0.000 0.234 189 N C -0.987 174.378 175.510 -0.242 0.000 1.312 189 N CA -0.000 52.981 53.050 -0.115 0.000 0.861 189 N CB 0.879 39.370 38.487 0.007 0.000 1.217 189 N HN 0.606 nan 8.380 nan 0.000 0.504 190 T N 0.420 114.642 114.554 -0.555 0.000 2.886 190 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 190 T C -0.863 173.332 174.700 -0.842 0.000 1.012 190 T CA -0.243 61.595 62.100 -0.437 0.000 0.982 190 T CB 1.446 70.189 68.868 -0.209 0.000 1.018 190 T HN -0.151 nan 8.240 nan 0.000 0.451 191 F N 0.157 120.102 119.950 -0.008 0.000 2.654 191 F HA 0.467 4.994 4.527 -0.000 0.000 0.334 191 F C 1.505 177.283 175.800 -0.037 0.000 1.078 191 F CA -1.180 56.809 58.000 -0.017 0.000 0.986 191 F CB 0.554 39.548 39.000 -0.008 0.000 1.362 191 F HN 0.284 nan 8.300 nan 0.000 0.498 192 V N 1.257 121.250 119.914 0.131 0.000 2.278 192 V HA -0.359 3.761 4.120 -0.000 0.000 0.251 192 V C 2.300 178.383 176.094 -0.019 0.000 1.062 192 V CA 2.656 64.948 62.300 -0.014 0.000 1.038 192 V CB -0.937 30.830 31.823 -0.094 0.000 0.646 192 V HN 0.838 nan 8.190 nan 0.000 0.447 193 K N 0.058 120.479 120.400 0.036 0.000 2.281 193 K HA -0.224 4.096 4.320 -0.000 0.000 0.203 193 K C 1.345 177.961 176.600 0.025 0.000 1.046 193 K CA 2.024 58.325 56.287 0.023 0.000 0.938 193 K CB -0.414 32.110 32.500 0.040 0.000 0.737 193 K HN 0.410 nan 8.250 nan 0.000 0.458 194 D N 0.837 121.265 120.400 0.047 0.000 2.347 194 D HA 0.016 4.656 4.640 -0.000 0.000 0.215 194 D C 1.450 177.750 176.300 0.001 0.000 0.976 194 D CA 0.692 54.711 54.000 0.032 0.000 0.884 194 D CB 0.253 41.084 40.800 0.050 0.000 0.915 194 D HN 0.311 nan 8.370 nan 0.000 0.526 195 L N 0.077 121.289 121.223 -0.018 0.000 2.766 195 L HA 0.219 4.559 4.340 -0.000 0.000 0.242 195 L C 0.689 177.534 176.870 -0.042 0.000 1.136 195 L CA -0.077 54.742 54.840 -0.034 0.000 0.933 195 L CB 0.421 42.449 42.059 -0.052 0.000 1.241 195 L HN -0.179 nan 8.230 nan 0.000 0.522 196 L N 0.575 121.774 121.223 -0.040 0.000 2.464 196 L HA 0.198 4.537 4.340 -0.000 0.000 0.264 196 L C 0.138 176.989 176.870 -0.032 0.000 1.199 196 L CA -0.195 54.621 54.840 -0.041 0.000 0.818 196 L CB 0.615 42.652 42.059 -0.037 0.000 1.102 196 L HN 0.018 nan 8.230 nan 0.000 0.473 197 L N 1.335 122.536 121.223 -0.038 0.000 2.431 197 L HA 0.416 4.756 4.340 -0.000 0.000 0.260 197 L C -2.006 174.845 176.870 -0.032 0.000 1.098 197 L CA -1.791 53.020 54.840 -0.049 0.000 0.800 197 L CB 0.770 42.773 42.059 -0.094 0.000 1.210 197 L HN 0.370 nan 8.230 nan 0.000 0.465 198 P HA 0.080 nan 4.420 nan 0.000 0.271 198 P C -0.321 176.976 177.300 -0.005 0.000 1.218 198 P CA -0.321 62.771 63.100 -0.014 0.000 0.780 198 P CB 0.556 32.249 31.700 -0.013 0.000 0.901 199 D N 0.336 120.739 120.400 0.006 0.000 2.158 199 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 199 D C 1.699 178.016 176.300 0.027 0.000 0.995 199 D CA 1.785 55.796 54.000 0.017 0.000 0.846 199 D CB -0.447 40.364 40.800 0.019 0.000 0.941 199 D HN 0.405 nan 8.370 nan 0.000 0.456 200 S N -0.341 115.372 115.700 0.021 0.000 2.507 200 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 200 S C 1.447 176.070 174.600 0.038 0.000 0.988 200 S CA 0.611 58.827 58.200 0.028 0.000 0.944 200 S CB -0.120 63.090 63.200 0.016 0.000 0.762 200 S HN 0.303 nan 8.310 nan 0.000 0.526 201 E N 0.406 120.625 120.200 0.030 0.000 2.476 201 E HA 0.123 4.473 4.350 -0.000 0.000 0.199 201 E C 0.835 177.507 176.600 0.120 0.000 1.021 201 E CA 0.497 56.919 56.400 0.037 0.000 0.907 201 E CB 1.025 30.699 29.700 -0.044 0.000 0.974 201 E HN 0.615 nan 8.360 nan 0.000 0.489 202 V N -2.691 117.283 119.914 0.100 0.000 3.199 202 V HA 0.226 4.345 4.120 -0.000 0.000 0.331 202 V C 1.059 177.171 176.094 0.031 0.000 1.446 202 V CA -0.268 62.062 62.300 0.050 0.000 1.120 202 V CB 0.237 32.057 31.823 -0.006 0.000 1.051 202 V HN -0.027 nan 8.190 nan 0.000 0.495 203 E N 1.786 122.071 120.200 0.142 0.000 2.097 203 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 203 E C 1.957 178.633 176.600 0.127 0.000 1.000 203 E CA 1.974 58.444 56.400 0.117 0.000 0.804 203 E CB -0.350 29.420 29.700 0.118 0.000 0.740 203 E HN 0.987 nan 8.360 nan 0.000 0.454 204 H N 0.314 119.424 119.070 0.067 0.000 2.543 204 H HA -0.058 4.498 4.556 -0.000 0.000 0.286 204 H C 1.552 176.930 175.328 0.084 0.000 1.037 204 H CA 0.774 56.864 56.048 0.069 0.000 1.250 204 H CB -0.279 29.526 29.762 0.070 0.000 1.373 204 H HN 0.224 nan 8.280 nan 0.000 0.580 205 L N 0.925 122.021 121.223 -0.212 0.000 2.640 205 L HA 0.200 4.539 4.340 -0.000 0.000 0.230 205 L C 0.379 177.259 176.870 0.017 0.000 1.123 205 L CA -0.298 54.472 54.840 -0.116 0.000 0.900 205 L CB 0.625 42.588 42.059 -0.160 0.000 1.146 205 L HN -0.056 nan 8.230 nan 0.000 0.484 206 V N 1.593 121.528 119.914 0.034 0.000 2.715 206 V HA 0.123 4.242 4.120 -0.000 0.000 0.299 206 V C 0.205 176.339 176.094 0.066 0.000 1.054 206 V CA 0.270 62.612 62.300 0.070 0.000 1.077 206 V CB 1.727 33.587 31.823 0.061 0.000 0.972 206 V HN 0.076 nan 8.190 nan 0.000 0.484 207 I N 3.519 124.145 120.570 0.094 0.000 2.498 207 I HA 0.389 4.558 4.170 -0.000 0.000 0.290 207 I C -0.817 175.337 176.117 0.062 0.000 1.032 207 I CA -0.365 60.962 61.300 0.045 0.000 1.073 207 I CB 2.108 40.092 38.000 -0.027 0.000 1.251 207 I HN 0.519 nan 8.210 nan 0.000 0.426 208 D N 6.950 127.365 120.400 0.026 0.000 2.438 208 D HA 0.292 4.932 4.640 -0.000 0.000 0.257 208 D C -0.547 175.760 176.300 0.012 0.000 1.148 208 D CA -0.404 53.614 54.000 0.031 0.000 0.902 208 D CB 0.776 41.592 40.800 0.026 0.000 1.062 208 D HN 0.345 nan 8.370 nan 0.000 0.518 209 R N 2.260 122.772 120.500 0.019 0.000 2.346 209 R HA 0.304 4.643 4.340 -0.000 0.000 0.311 209 R C 1.148 177.456 176.300 0.014 0.000 0.983 209 R CA -0.528 55.574 56.100 0.004 0.000 0.880 209 R CB 1.684 31.977 30.300 -0.011 0.000 1.100 209 R HN 0.125 nan 8.270 nan 0.000 0.453 210 K N 1.212 121.615 120.400 0.005 0.000 2.525 210 K HA -0.057 4.263 4.320 -0.000 0.000 0.192 210 K C 0.160 176.764 176.600 0.006 0.000 1.029 210 K CA 0.686 56.977 56.287 0.006 0.000 1.029 210 K CB 0.248 32.749 32.500 0.003 0.000 0.814 210 K HN 0.542 nan 8.250 nan 0.000 0.503 211 D N 0.438 120.842 120.400 0.007 0.000 2.388 211 D HA -0.017 4.622 4.640 -0.000 0.000 0.221 211 D C 0.263 176.570 176.300 0.012 0.000 1.133 211 D CA -0.440 53.563 54.000 0.006 0.000 0.831 211 D CB -0.253 40.549 40.800 0.003 0.000 0.962 211 D HN -0.025 nan 8.370 nan 0.000 0.502 212 L N 1.154 122.388 121.223 0.019 0.000 2.455 212 L HA 0.225 4.564 4.340 -0.000 0.000 0.272 212 L C -0.763 176.108 176.870 0.003 0.000 1.174 212 L CA -0.046 54.807 54.840 0.022 0.000 0.869 212 L CB 1.060 43.139 42.059 0.033 0.000 1.130 212 L HN -0.081 nan 8.230 nan 0.000 0.474 213 V N 6.869 126.778 119.914 -0.009 0.000 2.357 213 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 213 V C 0.071 176.143 176.094 -0.035 0.000 1.015 213 V CA -0.726 61.563 62.300 -0.020 0.000 0.827 213 V CB 1.118 32.928 31.823 -0.020 0.000 1.018 213 V HN 0.720 nan 8.190 nan 0.000 0.432 214 M N 3.920 123.500 119.600 -0.034 0.000 2.251 214 M HA 0.183 4.663 4.480 -0.000 0.000 0.346 214 M C 1.295 177.568 176.300 -0.045 0.000 1.499 214 M CA 0.261 55.533 55.300 -0.046 0.000 1.128 214 M CB 0.641 33.219 32.600 -0.036 0.000 1.809 214 M HN 0.816 nan 8.290 nan 0.000 0.464 215 T N -0.507 114.012 114.554 -0.059 0.000 3.014 215 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 215 T C 0.570 175.241 174.700 -0.048 0.000 1.060 215 T CA 0.020 62.089 62.100 -0.052 0.000 1.040 215 T CB 0.472 69.304 68.868 -0.060 0.000 0.971 215 T HN 0.543 nan 8.240 nan 0.000 0.497 216 N N 1.033 119.701 118.700 -0.053 0.000 2.357 216 N HA 0.319 5.059 4.740 -0.000 0.000 0.284 216 N C -1.367 174.120 175.510 -0.038 0.000 1.236 216 N CA -0.618 52.406 53.050 -0.043 0.000 0.774 216 N CB 2.097 40.555 38.487 -0.048 0.000 1.534 216 N HN 0.278 nan 8.380 nan 0.000 0.478 217 Q N 0.605 120.388 119.800 -0.029 0.000 2.243 217 Q HA 0.168 4.508 4.340 -0.000 0.000 0.252 217 Q C -0.304 175.682 176.000 -0.024 0.000 0.909 217 Q CA -0.483 55.305 55.803 -0.025 0.000 0.922 217 Q CB 1.549 30.274 28.738 -0.020 0.000 1.215 217 Q HN 0.450 nan 8.270 nan 0.000 0.427 218 E N 2.399 122.586 120.200 -0.022 0.000 2.437 218 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 218 E C -0.732 175.855 176.600 -0.021 0.000 1.030 218 E CA 0.011 56.400 56.400 -0.019 0.000 0.934 218 E CB 0.372 30.064 29.700 -0.014 0.000 0.943 218 E HN 0.466 nan 8.360 nan 0.000 0.444 219 I N 0.531 121.087 120.570 -0.024 0.000 2.664 219 I HA 0.384 4.554 4.170 -0.000 0.000 0.308 219 I C 0.340 176.432 176.117 -0.041 0.000 0.984 219 I CA -0.645 60.634 61.300 -0.034 0.000 1.213 219 I CB 1.703 39.679 38.000 -0.040 0.000 1.379 219 I HN 0.432 nan 8.210 nan 0.000 0.501 220 E N 2.194 122.367 120.200 -0.046 0.000 2.489 220 E HA 0.162 4.511 4.350 -0.000 0.000 0.204 220 E C -0.350 176.208 176.600 -0.070 0.000 1.006 220 E CA 0.288 56.659 56.400 -0.048 0.000 0.936 220 E CB 0.675 30.354 29.700 -0.035 0.000 1.002 220 E HN 0.695 nan 8.360 nan 0.000 0.488 221 Q N 0.966 120.714 119.800 -0.087 0.000 2.340 221 Q HA 0.258 4.598 4.340 -0.000 0.000 0.268 221 Q C -0.378 175.507 176.000 -0.191 0.000 1.031 221 Q CA -0.476 55.256 55.803 -0.119 0.000 0.804 221 Q CB 1.989 30.676 28.738 -0.086 0.000 1.286 221 Q HN -0.005 nan 8.270 nan 0.000 0.448 222 T N -0.265 114.095 114.554 -0.322 0.000 2.900 222 T HA 0.387 4.737 4.350 -0.000 0.000 0.307 222 T C 0.129 174.541 174.700 -0.479 0.000 1.065 222 T CA -0.389 61.334 62.100 -0.629 0.000 1.105 222 T CB 0.687 68.775 68.868 -1.299 0.000 0.979 222 T HN 0.639 nan 8.240 nan 0.000 0.544 223 T N -0.254 114.051 114.554 -0.414 0.000 2.894 223 T HA 0.530 4.879 4.350 -0.000 0.000 0.309 223 T C -3.067 171.757 174.700 0.207 0.000 1.208 223 T CA -1.551 60.513 62.100 -0.060 0.000 1.016 223 T CB 2.097 70.951 68.868 -0.023 0.000 1.192 223 T HN 0.482 nan 8.240 nan 0.000 0.491 224 P HA 0.305 nan 4.420 nan 0.000 0.214 224 P C -0.868 176.502 177.300 0.117 0.000 1.826 224 P CA -0.323 62.917 63.100 0.233 0.000 0.977 224 P CB -0.690 31.092 31.700 0.136 0.000 1.930 225 K N -1.353 119.117 120.400 0.117 0.000 2.615 225 K HA 0.477 4.796 4.320 -0.000 0.000 0.291 225 K C -0.828 175.822 176.600 0.082 0.000 1.017 225 K CA -0.885 55.446 56.287 0.074 0.000 0.882 225 K CB 0.107 32.639 32.500 0.053 0.000 1.522 225 K HN -0.094 nan 8.250 nan 0.000 0.412 226 T N -0.704 113.891 114.554 0.067 0.000 2.794 226 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 226 T C -0.089 174.703 174.700 0.154 0.000 0.949 226 T CA -0.664 61.491 62.100 0.092 0.000 1.101 226 T CB 0.656 69.535 68.868 0.019 0.000 0.905 226 T HN 0.320 nan 8.240 nan 0.000 0.516 227 V N 4.587 124.621 119.914 0.201 0.000 2.304 227 V HA 0.393 4.512 4.120 -0.000 0.000 0.278 227 V C 0.618 176.793 176.094 0.134 0.000 1.018 227 V CA -0.960 61.424 62.300 0.140 0.000 0.814 227 V CB 0.759 32.627 31.823 0.075 0.000 1.021 227 V HN 0.908 nan 8.190 nan 0.000 0.440 228 R N 3.617 124.138 120.500 0.034 0.000 2.491 228 R HA 0.413 4.752 4.340 -0.000 0.000 0.283 228 R C 0.199 176.386 176.300 -0.189 0.000 1.072 228 R CA -0.116 55.829 56.100 -0.259 0.000 1.048 228 R CB 0.733 30.850 30.300 -0.305 0.000 0.983 228 R HN 0.737 nan 8.270 nan 0.000 0.450 229 L N 2.701 123.778 121.223 -0.243 0.000 2.749 229 L HA 0.397 4.737 4.340 -0.000 0.000 0.242 229 L C 0.898 177.676 176.870 -0.154 0.000 1.103 229 L CA 0.149 54.899 54.840 -0.151 0.000 0.906 229 L CB 1.082 43.076 42.059 -0.109 0.000 1.228 229 L HN 0.872 nan 8.230 nan 0.000 0.517 230 G N -0.183 108.488 108.800 -0.215 0.000 2.489 230 G HA2 0.614 4.574 3.960 -0.000 0.000 0.305 230 G HA3 0.614 4.574 3.960 -0.000 0.000 0.305 230 G C -1.928 172.864 174.900 -0.180 0.000 1.311 230 G CA -0.338 44.665 45.100 -0.162 0.000 0.813 230 G HN -0.142 nan 8.290 nan 0.000 0.480 231 I N -0.708 119.799 120.570 -0.105 0.000 3.004 231 I HA 0.584 4.754 4.170 -0.000 0.000 0.305 231 I C -0.851 175.263 176.117 -0.004 0.000 1.312 231 I CA -1.188 60.071 61.300 -0.069 0.000 0.992 231 I CB 2.746 40.707 38.000 -0.065 0.000 1.282 231 I HN 0.695 nan 8.210 nan 0.000 0.449 232 V N 1.182 121.119 119.914 0.038 0.000 2.876 232 V HA 1.010 5.130 4.120 -0.000 0.000 0.312 232 V C 0.236 176.351 176.094 0.035 0.000 1.085 232 V CA 0.384 62.717 62.300 0.056 0.000 0.945 232 V CB 0.855 32.745 31.823 0.112 0.000 1.017 232 V HN 1.259 nan 8.190 nan 0.000 0.428 233 G N 3.748 112.558 108.800 0.017 0.000 2.556 233 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.283 233 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.283 233 G C 0.445 175.348 174.900 0.006 0.000 1.177 233 G CA 0.681 45.786 45.100 0.008 0.000 0.978 233 G HN 1.068 nan 8.290 nan 0.000 0.554 234 K N 1.688 122.092 120.400 0.007 0.000 2.404 234 K HA 0.406 4.726 4.320 -0.000 0.000 0.194 234 K C 1.499 178.101 176.600 0.004 0.000 1.023 234 K CA 0.766 57.056 56.287 0.004 0.000 1.094 234 K CB 0.307 32.810 32.500 0.004 0.000 0.841 234 K HN 1.973 nan 8.250 nan 0.000 0.523 235 G N 1.559 110.365 108.800 0.009 0.000 2.225 235 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 235 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 235 G C 0.302 175.209 174.900 0.013 0.000 1.060 235 G CA -0.059 45.044 45.100 0.004 0.000 0.833 235 G HN 0.472 nan 8.290 nan 0.000 0.498 236 G N -1.330 107.484 108.800 0.025 0.000 2.606 236 G HA2 0.562 4.522 3.960 -0.000 0.000 0.262 236 G HA3 0.562 4.522 3.960 -0.000 0.000 0.262 236 G C 0.220 175.148 174.900 0.046 0.000 1.394 236 G CA -0.514 44.604 45.100 0.030 0.000 1.044 236 G HN 0.516 nan 8.290 nan 0.000 0.553 237 Q N -0.260 119.568 119.800 0.047 0.000 2.247 237 Q HA 0.360 4.700 4.340 -0.000 0.000 0.288 237 Q C 1.071 177.113 176.000 0.070 0.000 1.079 237 Q CA 1.240 57.077 55.803 0.057 0.000 0.932 237 Q CB 0.532 29.299 28.738 0.048 0.000 1.133 237 Q HN 1.124 nan 8.270 nan 0.000 0.377 238 G N 3.118 111.976 108.800 0.096 0.000 2.141 238 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 238 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 238 G C 0.116 175.153 174.900 0.228 0.000 0.982 238 G CA 0.159 45.343 45.100 0.140 0.000 0.662 238 G HN 0.712 nan 8.290 nan 0.000 0.527 239 E N -0.583 119.722 120.200 0.176 0.000 2.968 239 E HA 0.235 4.584 4.350 -0.000 0.000 0.202 239 E C 0.559 177.213 176.600 0.090 0.000 0.979 239 E CA -0.405 56.115 56.400 0.200 0.000 1.192 239 E CB 0.773 30.533 29.700 0.101 0.000 1.059 239 E HN 0.477 nan 8.360 nan 0.000 0.470 240 R N 0.875 121.377 120.500 0.004 0.000 2.562 240 R HA 0.587 4.927 4.340 -0.000 0.000 0.298 240 R C -0.571 175.464 176.300 -0.442 0.000 0.961 240 R CA -0.537 55.442 56.100 -0.201 0.000 0.881 240 R CB 1.992 32.215 30.300 -0.127 0.000 1.159 240 R HN -0.032 nan 8.270 nan 0.000 0.450 241 I N 2.802 122.992 120.570 -0.633 0.000 2.404 241 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 241 I C -0.894 174.762 176.117 -0.768 0.000 0.992 241 I CA -0.724 60.188 61.300 -0.647 0.000 1.149 241 I CB 1.062 38.797 38.000 -0.442 0.000 1.315 241 I HN 0.450 nan 8.210 nan 0.000 0.446 242 Y N 2.603 122.658 120.300 -0.409 0.000 2.598 242 Y HA 0.465 5.015 4.550 -0.000 0.000 0.340 242 Y C 0.417 176.286 175.900 -0.052 0.000 1.038 242 Y CA -0.971 56.992 58.100 -0.228 0.000 1.100 242 Y CB 1.786 40.094 38.460 -0.254 0.000 1.281 242 Y HN 0.427 nan 8.280 nan 0.000 0.488 243 S N -0.153 115.658 115.700 0.184 0.000 2.537 243 S HA 0.144 4.613 4.470 -0.000 0.000 0.275 243 S C 0.902 175.637 174.600 0.224 0.000 1.272 243 S CA -0.121 58.172 58.200 0.155 0.000 1.050 243 S CB 0.412 63.659 63.200 0.078 0.000 0.961 243 S HN 0.819 nan 8.310 nan 0.000 0.496 244 T N 2.394 117.054 114.554 0.176 0.000 3.160 244 T HA 0.156 4.506 4.350 -0.000 0.000 0.257 244 T C 1.301 176.049 174.700 0.081 0.000 1.147 244 T CA 0.248 62.421 62.100 0.122 0.000 1.064 244 T CB -0.190 68.713 68.868 0.058 0.000 0.949 244 T HN 0.544 nan 8.240 nan 0.000 0.526 245 R N 0.469 120.996 120.500 0.044 0.000 2.317 245 R HA 0.435 4.775 4.340 -0.000 0.000 0.208 245 R C 1.367 177.609 176.300 -0.098 0.000 0.914 245 R CA 0.244 56.308 56.100 -0.060 0.000 1.060 245 R CB -0.030 30.209 30.300 -0.102 0.000 1.015 245 R HN 0.576 nan 8.270 nan 0.000 0.498 246 G N -0.447 108.398 108.800 0.074 0.000 3.175 246 G HA2 0.444 4.403 3.960 -0.000 0.000 0.153 246 G HA3 0.444 4.403 3.960 -0.000 0.000 0.153 246 G C -0.437 174.626 174.900 0.272 0.000 1.216 246 G CA -0.469 44.724 45.100 0.156 0.000 0.943 246 G HN 0.194 nan 8.290 nan 0.000 0.611 247 I N -2.209 118.474 120.570 0.189 0.000 2.910 247 I HA 0.844 5.014 4.170 -0.000 0.000 0.310 247 I C 0.148 176.312 176.117 0.078 0.000 1.043 247 I CA -1.328 60.044 61.300 0.121 0.000 1.053 247 I CB 2.185 40.230 38.000 0.074 0.000 1.242 247 I HN 0.577 nan 8.210 nan 0.000 0.452 248 A N 4.334 127.176 122.820 0.036 0.000 2.340 248 A HA 0.607 4.927 4.320 -0.000 0.000 0.268 248 A C 0.168 177.731 177.584 -0.035 0.000 1.100 248 A CA -0.695 51.369 52.037 0.045 0.000 0.803 248 A CB 0.201 19.200 19.000 -0.002 0.000 1.043 248 A HN 0.784 nan 8.150 nan 0.000 0.488 249 I N -1.011 119.494 120.570 -0.109 0.000 3.079 249 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 249 I C 0.392 176.474 176.117 -0.059 0.000 1.094 249 I CA -0.490 60.708 61.300 -0.171 0.000 1.295 249 I CB 0.171 37.971 38.000 -0.333 0.000 1.443 249 I HN 0.472 nan 8.210 nan 0.000 0.607 250 T N 4.339 118.867 114.554 -0.043 0.000 2.902 250 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 250 T C -0.028 174.678 174.700 0.009 0.000 1.012 250 T CA -0.197 61.899 62.100 -0.006 0.000 1.151 250 T CB 0.129 68.997 68.868 0.001 0.000 0.946 250 T HN 0.234 nan 8.240 nan 0.000 0.542 251 L N 4.148 125.388 121.223 0.029 0.000 2.380 251 L HA 0.392 4.732 4.340 -0.000 0.000 0.273 251 L C 0.734 177.632 176.870 0.046 0.000 1.138 251 L CA 0.428 55.296 54.840 0.046 0.000 0.832 251 L CB 0.888 42.989 42.059 0.070 0.000 1.124 251 L HN 0.862 nan 8.230 nan 0.000 0.454 252 S N 1.786 117.510 115.700 0.040 0.000 2.634 252 S HA 0.835 5.305 4.470 -0.000 0.000 0.296 252 S C 0.317 174.923 174.600 0.009 0.000 1.104 252 S CA -0.130 58.093 58.200 0.037 0.000 0.920 252 S CB 1.757 64.983 63.200 0.044 0.000 1.111 252 S HN 0.638 nan 8.310 nan 0.000 0.493 253 A N 0.041 122.849 122.820 -0.020 0.000 2.014 253 A HA 0.357 4.677 4.320 -0.000 0.000 0.210 253 A C 0.720 178.075 177.584 -0.381 0.000 1.188 253 A CA 0.149 52.064 52.037 -0.203 0.000 0.731 253 A CB -0.480 18.348 19.000 -0.287 0.000 0.858 253 A HN 0.843 nan 8.150 nan 0.000 0.464 254 Y N -0.078 120.243 120.300 0.036 0.000 2.641 254 Y HA 0.380 4.930 4.550 -0.000 0.000 0.248 254 Y C 1.465 177.376 175.900 0.019 0.000 1.170 254 Y CA -0.710 57.407 58.100 0.028 0.000 1.201 254 Y CB 0.071 38.548 38.460 0.028 0.000 1.232 254 Y HN 0.262 nan 8.280 nan 0.000 0.537 255 G N 0.304 109.168 108.800 0.107 0.000 2.594 255 G HA2 0.417 4.377 3.960 -0.000 0.000 0.243 255 G HA3 0.417 4.377 3.960 -0.000 0.000 0.243 255 G C 0.441 175.369 174.900 0.046 0.000 1.229 255 G CA 0.333 45.477 45.100 0.072 0.000 0.843 255 G HN 0.346 nan 8.290 nan 0.000 0.578 256 G N -1.660 107.164 108.800 0.041 0.000 3.107 256 G HA2 0.856 4.815 3.960 -0.000 0.000 0.232 256 G HA3 0.856 4.815 3.960 -0.000 0.000 0.232 256 G C 0.179 175.091 174.900 0.020 0.000 1.339 256 G CA -0.005 45.109 45.100 0.024 0.000 1.033 256 G HN 2.036 nan 8.290 nan 0.000 0.567 257 G N -1.827 106.978 108.800 0.007 0.000 2.662 257 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 257 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 257 G C 0.458 175.332 174.900 -0.042 0.000 1.271 257 G CA 0.111 45.215 45.100 0.006 0.000 0.816 257 G HN 1.229 nan 8.290 nan 0.000 0.608 258 I N -0.273 120.233 120.570 -0.106 0.000 2.614 258 I HA 0.204 4.374 4.170 -0.000 0.000 0.258 258 I C 1.435 177.310 176.117 -0.404 0.000 1.189 258 I CA 1.091 62.224 61.300 -0.278 0.000 1.462 258 I CB -0.204 37.560 38.000 -0.393 0.000 1.092 258 I HN 0.384 nan 8.210 nan 0.000 0.442 259 F N 1.122 121.051 119.950 -0.035 0.000 2.925 259 F HA 0.522 5.049 4.527 -0.000 0.000 0.302 259 F C 1.126 176.884 175.800 -0.071 0.000 1.189 259 F CA -0.597 57.376 58.000 -0.045 0.000 1.346 259 F CB -0.949 38.031 39.000 -0.033 0.000 0.954 259 F HN -0.100 nan 8.300 nan 0.000 0.506 260 A N 0.710 123.537 122.820 0.013 0.000 2.603 260 A HA 0.077 4.396 4.320 -0.000 0.000 0.235 260 A C 1.472 178.984 177.584 -0.121 0.000 1.035 260 A CA 0.621 52.633 52.037 -0.042 0.000 0.755 260 A CB -0.066 18.893 19.000 -0.068 0.000 0.954 260 A HN 0.787 nan 8.150 nan 0.000 0.511 261 K N -0.808 119.546 120.400 -0.077 0.000 3.507 261 K HA -0.290 4.030 4.320 -0.000 0.000 0.287 261 K C 1.342 177.903 176.600 -0.064 0.000 0.922 261 K CA 2.527 58.757 56.287 -0.094 0.000 1.216 261 K CB -1.804 30.590 32.500 -0.176 0.000 1.428 261 K HN 1.148 nan 8.250 nan 0.000 0.453 262 T N -2.882 111.634 114.554 -0.063 0.000 2.999 262 T HA 0.420 4.769 4.350 -0.000 0.000 0.247 262 T C 0.873 175.642 174.700 0.116 0.000 1.012 262 T CA 1.011 63.135 62.100 0.040 0.000 1.048 262 T CB 1.060 69.960 68.868 0.053 0.000 1.020 262 T HN 0.956 nan 8.240 nan 0.000 0.478 263 G N -0.190 108.658 108.800 0.080 0.000 2.663 263 G HA2 0.358 4.318 3.960 -0.000 0.000 0.686 263 G HA3 0.358 4.318 3.960 -0.000 0.000 0.686 263 G C -0.157 174.639 174.900 -0.173 0.000 1.288 263 G CA -0.516 44.570 45.100 -0.024 0.000 0.836 263 G HN 0.994 nan 8.290 nan 0.000 0.584 264 G N -0.881 107.544 108.800 -0.626 0.000 2.400 264 G HA2 0.783 4.743 3.960 -0.000 0.000 0.333 264 G HA3 0.783 4.743 3.960 -0.000 0.000 0.333 264 G C -1.108 173.279 174.900 -0.855 0.000 1.143 264 G CA -0.602 43.916 45.100 -0.970 0.000 0.914 264 G HN 0.814 nan 8.290 nan 0.000 0.480 265 Y N -0.193 119.985 120.300 -0.203 0.000 2.545 265 Y HA 0.443 4.993 4.550 -0.000 0.000 0.348 265 Y C -0.049 175.813 175.900 -0.064 0.000 1.002 265 Y CA -0.981 57.072 58.100 -0.078 0.000 1.039 265 Y CB 2.559 41.010 38.460 -0.015 0.000 1.271 265 Y HN 0.374 nan 8.280 nan 0.000 0.467 266 L N 3.647 124.934 121.223 0.106 0.000 2.268 266 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 266 L C -1.414 175.501 176.870 0.075 0.000 1.064 266 L CA -0.590 54.284 54.840 0.056 0.000 0.824 266 L CB 0.142 42.213 42.059 0.020 0.000 1.202 266 L HN 0.458 nan 8.230 nan 0.000 0.433 267 V N 4.744 124.698 119.914 0.065 0.000 2.444 267 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 267 V C 0.261 176.377 176.094 0.037 0.000 1.022 267 V CA -0.882 61.449 62.300 0.051 0.000 0.850 267 V CB 1.442 33.296 31.823 0.052 0.000 0.992 267 V HN 0.842 nan 8.190 nan 0.000 0.426 268 N N 3.972 122.689 118.700 0.028 0.000 2.701 268 N HA -0.240 4.499 4.740 -0.000 0.000 0.250 268 N C 1.160 176.683 175.510 0.021 0.000 1.046 268 N CA 1.713 54.776 53.050 0.021 0.000 0.733 268 N CB -0.899 37.600 38.487 0.020 0.000 0.973 268 N HN 1.516 nan 8.380 nan 0.000 0.541 269 G N -2.132 106.681 108.800 0.021 0.000 2.201 269 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.212 269 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.212 269 G C 0.023 174.938 174.900 0.025 0.000 0.994 269 G CA 0.534 45.645 45.100 0.020 0.000 0.644 269 G HN 0.547 nan 8.290 nan 0.000 0.508 270 K N -0.026 120.395 120.400 0.034 0.000 2.409 270 K HA 0.723 5.043 4.320 -0.000 0.000 0.252 270 K C -0.420 176.213 176.600 0.056 0.000 1.036 270 K CA -0.286 56.028 56.287 0.045 0.000 0.871 270 K CB 1.702 34.233 32.500 0.051 0.000 1.374 270 K HN 0.302 nan 8.250 nan 0.000 0.459 271 T N -0.821 113.781 114.554 0.080 0.000 2.797 271 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 271 T C -0.450 174.360 174.700 0.183 0.000 0.991 271 T CA -0.917 61.242 62.100 0.100 0.000 0.979 271 T CB 1.017 69.950 68.868 0.108 0.000 0.943 271 T HN 0.806 nan 8.240 nan 0.000 0.444 272 R N 1.158 121.767 120.500 0.181 0.000 2.752 272 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 272 R C -1.270 175.190 176.300 0.266 0.000 1.026 272 R CA -1.265 54.981 56.100 0.244 0.000 0.901 272 R CB 1.333 31.720 30.300 0.145 0.000 1.243 272 R HN 0.500 nan 8.270 nan 0.000 0.463 273 K N 0.626 121.197 120.400 0.284 0.000 2.209 273 K HA 0.444 4.764 4.320 -0.000 0.000 0.238 273 K C -0.191 176.532 176.600 0.206 0.000 1.028 273 K CA -0.808 55.642 56.287 0.272 0.000 0.935 273 K CB 0.683 33.314 32.500 0.218 0.000 1.162 273 K HN 0.319 nan 8.250 nan 0.000 0.485 274 L N 0.734 122.076 121.223 0.198 0.000 2.399 274 L HA 0.251 4.590 4.340 -0.000 0.000 0.265 274 L C 0.584 177.597 176.870 0.238 0.000 1.089 274 L CA -0.743 54.194 54.840 0.162 0.000 0.802 274 L CB 0.637 42.758 42.059 0.103 0.000 1.180 274 L HN 0.556 nan 8.230 nan 0.000 0.454 275 H N 2.050 121.186 119.070 0.110 0.000 2.496 275 H HA 0.228 4.784 4.556 -0.000 0.000 0.342 275 H C -2.113 173.246 175.328 0.053 0.000 1.170 275 H CA -1.937 54.171 56.048 0.101 0.000 1.274 275 H CB 2.329 32.115 29.762 0.040 0.000 1.538 275 H HN 0.259 nan 8.280 nan 0.000 0.542 276 P HA -0.166 nan 4.420 nan 0.000 0.217 276 P C 1.431 178.659 177.300 -0.119 0.000 1.151 276 P CA 1.643 64.562 63.100 -0.302 0.000 0.849 276 P CB 0.211 31.667 31.700 -0.406 0.000 0.787 277 R N 0.206 120.814 120.500 0.180 0.000 2.090 277 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 277 R C 2.054 178.342 176.300 -0.022 0.000 1.110 277 R CA 1.448 57.606 56.100 0.096 0.000 0.973 277 R CB -0.688 29.711 30.300 0.164 0.000 0.869 277 R HN 0.186 nan 8.270 nan 0.000 0.440 278 E N -0.899 119.324 120.200 0.038 0.000 2.150 278 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 278 E C 1.995 178.525 176.600 -0.118 0.000 0.985 278 E CA 1.177 57.558 56.400 -0.032 0.000 0.814 278 E CB -0.083 29.619 29.700 0.004 0.000 0.752 278 E HN 0.361 nan 8.360 nan 0.000 0.466 279 C N 0.658 119.850 119.300 -0.179 0.000 2.446 279 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 279 C C 2.913 177.531 174.990 -0.619 0.000 1.275 279 C CA 0.846 59.672 59.018 -0.321 0.000 1.727 279 C CB -0.842 26.723 27.740 -0.292 0.000 2.010 279 C HN 0.533 nan 8.230 nan 0.000 0.486 280 A N 0.601 122.900 122.820 -0.868 0.000 1.908 280 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 280 A C 2.194 179.652 177.584 -0.211 0.000 1.181 280 A CA 1.547 53.120 52.037 -0.773 0.000 0.627 280 A CB -0.510 18.216 19.000 -0.456 0.000 0.818 280 A HN 0.676 nan 8.150 nan 0.000 0.445 281 R N -0.482 119.929 120.500 -0.147 0.000 2.081 281 R HA -0.098 4.241 4.340 -0.000 0.000 0.235 281 R C 2.027 178.297 176.300 -0.050 0.000 1.131 281 R CA 1.550 57.615 56.100 -0.058 0.000 0.960 281 R CB -0.638 29.631 30.300 -0.053 0.000 0.856 281 R HN 0.593 nan 8.270 nan 0.000 0.436 282 V N -1.553 118.314 119.914 -0.079 0.000 3.305 282 V HA -0.012 4.107 4.120 -0.000 0.000 0.269 282 V C 1.395 177.483 176.094 -0.010 0.000 1.157 282 V CA 1.274 63.543 62.300 -0.052 0.000 1.157 282 V CB -0.021 31.763 31.823 -0.064 0.000 0.772 282 V HN 0.175 nan 8.190 nan 0.000 0.498 283 M N 0.540 120.152 119.600 0.021 0.000 2.333 283 M HA 0.433 4.913 4.480 -0.000 0.000 0.257 283 M C 1.666 178.039 176.300 0.123 0.000 1.078 283 M CA 0.776 56.149 55.300 0.122 0.000 1.005 283 M CB -0.124 32.625 32.600 0.248 0.000 1.444 283 M HN 0.711 nan 8.290 nan 0.000 0.496 284 G N 0.478 109.315 108.800 0.063 0.000 2.143 284 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 284 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 284 G C -0.268 174.601 174.900 -0.051 0.000 0.981 284 G CA -0.204 44.888 45.100 -0.013 0.000 0.665 284 G HN 0.415 nan 8.290 nan 0.000 0.528 285 Y N 1.863 122.125 120.300 -0.064 0.000 2.346 285 Y HA 0.454 5.004 4.550 -0.000 0.000 0.330 285 Y C -0.910 174.982 175.900 -0.013 0.000 1.178 285 Y CA -1.437 56.629 58.100 -0.057 0.000 1.331 285 Y CB 0.761 39.167 38.460 -0.090 0.000 1.253 285 Y HN 0.082 nan 8.280 nan 0.000 0.529 286 P HA 0.088 nan 4.420 nan 0.000 0.279 286 P C -0.373 177.015 177.300 0.146 0.000 1.252 286 P CA -0.330 62.832 63.100 0.104 0.000 0.811 286 P CB 1.282 33.028 31.700 0.077 0.000 1.035 287 D N -0.093 120.363 120.400 0.094 0.000 2.351 287 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 287 D C 1.694 178.051 176.300 0.095 0.000 0.968 287 D CA 1.312 55.364 54.000 0.087 0.000 0.899 287 D CB -0.302 40.527 40.800 0.047 0.000 0.907 287 D HN 0.397 nan 8.370 nan 0.000 0.514 288 S N -1.067 114.691 115.700 0.098 0.000 2.527 288 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 288 S C 0.746 175.395 174.600 0.082 0.000 0.985 288 S CA -0.421 57.820 58.200 0.067 0.000 0.921 288 S CB -0.434 62.791 63.200 0.042 0.000 0.772 288 S HN 0.238 nan 8.310 nan 0.000 0.529 289 Y N 3.366 123.695 120.300 0.050 0.000 2.377 289 Y HA 0.334 4.884 4.550 -0.000 0.000 0.330 289 Y C 0.137 176.065 175.900 0.046 0.000 1.108 289 Y CA -0.498 57.637 58.100 0.058 0.000 1.308 289 Y CB 0.456 39.034 38.460 0.197 0.000 1.216 289 Y HN 0.026 nan 8.280 nan 0.000 0.518 290 K N 6.041 126.227 120.400 -0.357 0.000 2.258 290 K HA 0.380 4.699 4.320 -0.000 0.000 0.284 290 K C -0.608 175.932 176.600 -0.101 0.000 1.051 290 K CA -0.723 55.450 56.287 -0.189 0.000 0.923 290 K CB 0.904 33.258 32.500 -0.244 0.000 1.046 290 K HN 0.541 nan 8.250 nan 0.000 0.474 291 V N -0.047 119.920 119.914 0.087 0.000 2.904 291 V HA 0.193 4.313 4.120 -0.000 0.000 0.305 291 V C 0.434 176.565 176.094 0.062 0.000 1.067 291 V CA -0.762 61.632 62.300 0.158 0.000 1.044 291 V CB 1.167 33.132 31.823 0.236 0.000 1.050 291 V HN 0.755 nan 8.190 nan 0.000 0.475 292 H N 4.387 123.443 119.070 -0.022 0.000 2.815 292 H HA 0.208 4.764 4.556 -0.000 0.000 0.350 292 H C -1.531 173.770 175.328 -0.045 0.000 1.080 292 H CA -0.768 55.257 56.048 -0.038 0.000 1.433 292 H CB 1.932 31.660 29.762 -0.055 0.000 1.432 292 H HN 0.624 nan 8.280 nan 0.000 0.592 293 P HA -0.117 nan 4.420 nan 0.000 0.222 293 P C 0.453 177.715 177.300 -0.063 0.000 1.147 293 P CA 0.646 63.624 63.100 -0.203 0.000 0.790 293 P CB 0.292 31.840 31.700 -0.253 0.000 0.780 294 S N -0.348 115.424 115.700 0.119 0.000 2.411 294 S HA 0.212 4.681 4.470 -0.000 0.000 0.294 294 S C 1.194 175.812 174.600 0.030 0.000 1.115 294 S CA -0.378 57.884 58.200 0.103 0.000 1.071 294 S CB -0.131 63.127 63.200 0.096 0.000 0.967 294 S HN -0.038 nan 8.310 nan 0.000 0.488 295 T N 4.044 118.570 114.554 -0.046 0.000 2.778 295 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 295 T C 1.932 176.553 174.700 -0.131 0.000 1.050 295 T CA 1.871 63.881 62.100 -0.150 0.000 1.137 295 T CB -0.205 68.595 68.868 -0.113 0.000 0.860 295 T HN 0.591 nan 8.240 nan 0.000 0.468 296 S N 0.019 115.704 115.700 -0.025 0.000 2.387 296 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 296 S C 2.207 176.781 174.600 -0.043 0.000 1.026 296 S CA 0.632 58.850 58.200 0.031 0.000 0.972 296 S CB -0.099 63.097 63.200 -0.006 0.000 0.814 296 S HN 0.397 nan 8.310 nan 0.000 0.477 297 Q N 0.573 120.280 119.800 -0.154 0.000 2.245 297 Q HA 0.176 4.516 4.340 -0.000 0.000 0.201 297 Q C 2.321 178.201 176.000 -0.201 0.000 0.955 297 Q CA 1.040 56.691 55.803 -0.254 0.000 0.870 297 Q CB -0.580 27.835 28.738 -0.539 0.000 0.945 297 Q HN 0.558 nan 8.270 nan 0.000 0.461 298 A N 0.172 122.901 122.820 -0.151 0.000 1.877 298 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 298 A C 1.812 179.372 177.584 -0.040 0.000 1.186 298 A CA 1.137 53.084 52.037 -0.150 0.000 0.620 298 A CB -0.779 18.161 19.000 -0.099 0.000 0.822 298 A HN 0.257 nan 8.150 nan 0.000 0.443 299 Y N 0.182 120.507 120.300 0.043 0.000 2.181 299 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 299 Y C 2.422 178.324 175.900 0.002 0.000 1.146 299 Y CA 1.642 59.785 58.100 0.072 0.000 1.164 299 Y CB -0.411 38.063 38.460 0.023 0.000 0.982 299 Y HN 0.379 nan 8.280 nan 0.000 0.515 300 K N 0.265 120.709 120.400 0.073 0.000 2.057 300 K HA -0.231 4.088 4.320 -0.000 0.000 0.207 300 K C 1.930 178.476 176.600 -0.091 0.000 1.049 300 K CA 1.700 57.942 56.287 -0.074 0.000 0.931 300 K CB -0.112 32.295 32.500 -0.155 0.000 0.714 300 K HN 0.407 nan 8.250 nan 0.000 0.440 301 Q N -0.424 119.294 119.800 -0.137 0.000 2.020 301 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 301 Q C 2.015 177.894 176.000 -0.200 0.000 0.982 301 Q CA 1.864 57.541 55.803 -0.209 0.000 0.838 301 Q CB -0.191 28.338 28.738 -0.350 0.000 0.899 301 Q HN 0.257 nan 8.270 nan 0.000 0.423 302 F N 0.118 120.040 119.950 -0.046 0.000 2.269 302 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 302 F C 2.249 178.045 175.800 -0.006 0.000 1.082 302 F CA 1.267 59.231 58.000 -0.059 0.000 1.360 302 F CB -0.795 38.169 39.000 -0.060 0.000 1.041 302 F HN 0.144 nan 8.300 nan 0.000 0.512 303 G N -0.859 108.032 108.800 0.151 0.000 2.484 303 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.218 303 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.218 303 G C 1.613 176.548 174.900 0.059 0.000 1.130 303 G CA 0.517 45.671 45.100 0.091 0.000 0.784 303 G HN 0.234 nan 8.290 nan 0.000 0.543 304 N N 0.039 118.764 118.700 0.042 0.000 2.424 304 N HA 0.088 4.827 4.740 -0.000 0.000 0.178 304 N C 1.358 176.912 175.510 0.072 0.000 1.060 304 N CA 0.031 53.111 53.050 0.051 0.000 0.901 304 N CB 0.248 38.764 38.487 0.049 0.000 0.979 304 N HN 0.154 nan 8.380 nan 0.000 0.451 305 S N -0.175 115.581 115.700 0.094 0.000 2.634 305 S HA 0.254 4.724 4.470 -0.000 0.000 0.254 305 S C 0.238 174.908 174.600 0.117 0.000 1.299 305 S CA -0.496 57.785 58.200 0.136 0.000 0.974 305 S CB 0.562 63.882 63.200 0.199 0.000 1.001 305 S HN 0.055 nan 8.310 nan 0.000 0.584 306 V N -0.219 119.768 119.914 0.122 0.000 2.919 306 V HA 0.712 4.831 4.120 -0.000 0.000 0.316 306 V C -0.541 175.579 176.094 0.043 0.000 1.077 306 V CA -0.944 61.373 62.300 0.028 0.000 0.977 306 V CB 1.442 33.183 31.823 -0.138 0.000 1.039 306 V HN 0.480 nan 8.190 nan 0.000 0.441 307 V N 4.546 124.466 119.914 0.010 0.000 2.389 307 V HA 0.211 4.331 4.120 -0.000 0.000 0.264 307 V C 1.533 177.564 176.094 -0.104 0.000 1.049 307 V CA -0.317 61.979 62.300 -0.006 0.000 0.932 307 V CB 0.599 32.436 31.823 0.024 0.000 1.011 307 V HN 0.802 nan 8.190 nan 0.000 0.475 308 I N 3.777 124.239 120.570 -0.180 0.000 2.151 308 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 308 I C 2.103 178.086 176.117 -0.224 0.000 1.080 308 I CA 1.642 62.786 61.300 -0.260 0.000 1.339 308 I CB -1.061 36.725 38.000 -0.357 0.000 1.039 308 I HN 0.624 nan 8.210 nan 0.000 0.409 309 N N 1.050 119.640 118.700 -0.182 0.000 2.061 309 N HA -0.149 4.591 4.740 -0.000 0.000 0.193 309 N C 1.912 177.276 175.510 -0.242 0.000 1.030 309 N CA 1.184 54.104 53.050 -0.217 0.000 0.856 309 N CB -0.675 37.772 38.487 -0.066 0.000 1.023 309 N HN 0.174 nan 8.380 nan 0.000 0.424 310 V N 0.279 120.121 119.914 -0.120 0.000 2.515 310 V HA -0.124 3.995 4.120 -0.000 0.000 0.250 310 V C 1.958 177.927 176.094 -0.209 0.000 1.058 310 V CA 1.079 63.277 62.300 -0.170 0.000 1.064 310 V CB -0.407 31.285 31.823 -0.218 0.000 0.675 310 V HN 0.209 nan 8.190 nan 0.000 0.461 311 L N -0.663 120.447 121.223 -0.187 0.000 2.179 311 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 311 L C 2.474 179.303 176.870 -0.069 0.000 1.096 311 L CA 1.597 56.364 54.840 -0.122 0.000 0.779 311 L CB -0.691 41.203 42.059 -0.275 0.000 0.922 311 L HN 0.330 nan 8.230 nan 0.000 0.443 312 Q N -1.748 117.943 119.800 -0.181 0.000 2.050 312 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 312 Q C 2.192 178.128 176.000 -0.108 0.000 0.980 312 Q CA 1.816 57.509 55.803 -0.182 0.000 0.840 312 Q CB -0.286 28.255 28.738 -0.328 0.000 0.898 312 Q HN 0.417 nan 8.270 nan 0.000 0.424 313 Y N 0.569 120.858 120.300 -0.019 0.000 2.181 313 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 313 Y C 2.071 177.970 175.900 -0.003 0.000 1.146 313 Y CA 0.798 58.887 58.100 -0.019 0.000 1.164 313 Y CB -0.402 38.041 38.460 -0.029 0.000 0.982 313 Y HN 0.116 nan 8.280 nan 0.000 0.515 314 I N -0.713 119.915 120.570 0.097 0.000 2.252 314 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 314 I C 2.542 178.678 176.117 0.032 0.000 1.102 314 I CA 1.088 62.408 61.300 0.034 0.000 1.385 314 I CB -0.670 37.332 38.000 0.004 0.000 1.064 314 I HN 0.160 nan 8.210 nan 0.000 0.414 315 A N 0.223 123.092 122.820 0.081 0.000 1.933 315 A HA -0.283 4.036 4.320 -0.000 0.000 0.218 315 A C 2.283 179.922 177.584 0.092 0.000 1.175 315 A CA 1.465 53.544 52.037 0.070 0.000 0.628 315 A CB -0.998 18.076 19.000 0.123 0.000 0.814 315 A HN 0.510 nan 8.150 nan 0.000 0.444 316 Y N 1.213 121.522 120.300 0.016 0.000 2.224 316 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 316 Y C 2.026 177.938 175.900 0.020 0.000 1.146 316 Y CA 2.043 60.157 58.100 0.024 0.000 1.182 316 Y CB -0.175 38.311 38.460 0.043 0.000 0.983 316 Y HN 0.353 nan 8.280 nan 0.000 0.524 317 N N 0.186 119.009 118.700 0.206 0.000 2.331 317 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 317 N C 1.790 177.380 175.510 0.134 0.000 1.019 317 N CA 1.443 54.543 53.050 0.084 0.000 0.881 317 N CB -0.271 38.155 38.487 -0.102 0.000 0.972 317 N HN 0.427 nan 8.380 nan 0.000 0.435 318 I N -0.124 120.553 120.570 0.178 0.000 2.252 318 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 318 I C 2.266 178.460 176.117 0.129 0.000 1.102 318 I CA 1.106 62.535 61.300 0.215 0.000 1.385 318 I CB -0.514 37.481 38.000 -0.008 0.000 1.064 318 I HN 0.158 nan 8.210 nan 0.000 0.414 319 G N 0.045 108.851 108.800 0.010 0.000 2.402 319 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.216 319 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.216 319 G C 1.747 176.599 174.900 -0.079 0.000 1.162 319 G CA 0.824 45.892 45.100 -0.054 0.000 0.777 319 G HN 0.341 nan 8.290 nan 0.000 0.539 320 S N 0.943 116.566 115.700 -0.128 0.000 2.374 320 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 320 S C 2.721 177.306 174.600 -0.025 0.000 1.037 320 S CA 1.529 59.670 58.200 -0.098 0.000 1.024 320 S CB -0.297 62.855 63.200 -0.080 0.000 0.861 320 S HN 0.369 nan 8.310 nan 0.000 0.456 321 S N 1.567 117.264 115.700 -0.006 0.000 2.355 321 S HA 0.071 4.541 4.470 -0.000 0.000 0.222 321 S C 1.823 176.425 174.600 0.003 0.000 1.031 321 S CA 0.897 59.083 58.200 -0.024 0.000 0.993 321 S CB -0.452 62.701 63.200 -0.078 0.000 0.859 321 S HN 0.365 nan 8.310 nan 0.000 0.453 322 L N 1.724 122.966 121.223 0.030 0.000 2.187 322 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 322 L C 1.804 178.689 176.870 0.025 0.000 1.100 322 L CA 0.811 55.674 54.840 0.039 0.000 0.765 322 L CB -0.564 41.540 42.059 0.075 0.000 0.904 322 L HN 0.270 nan 8.230 nan 0.000 0.437 323 N N -0.433 118.283 118.700 0.027 0.000 2.446 323 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 323 N C 0.313 175.857 175.510 0.057 0.000 1.054 323 N CA 0.319 53.381 53.050 0.020 0.000 0.905 323 N CB 0.050 38.536 38.487 -0.002 0.000 0.973 323 N HN 0.113 nan 8.380 nan 0.000 0.448 324 F N 2.506 122.415 119.950 -0.068 0.000 2.439 324 F HA 0.182 4.709 4.527 -0.000 0.000 0.356 324 F C -0.064 175.691 175.800 -0.075 0.000 1.161 324 F CA -0.318 57.642 58.000 -0.066 0.000 1.151 324 F CB 0.093 39.054 39.000 -0.064 0.000 1.222 324 F HN -0.286 nan 8.300 nan 0.000 0.558 325 K N 7.597 127.736 120.400 -0.435 0.000 2.827 325 K HA 0.264 4.583 4.320 -0.000 0.000 0.186 325 K C -2.385 173.904 176.600 -0.519 0.000 1.093 325 K CA -1.456 54.579 56.287 -0.420 0.000 0.993 325 K CB 0.596 32.946 32.500 -0.251 0.000 1.199 325 K HN 0.429 nan 8.250 nan 0.000 0.598 326 P HA 0.108 nan 4.420 nan 0.000 0.274 326 P C -0.419 176.726 177.300 -0.259 0.000 1.237 326 P CA -0.267 62.570 63.100 -0.439 0.000 0.793 326 P CB 0.676 32.104 31.700 -0.455 0.000 0.977 327 Y N 0.000 120.215 120.300 -0.141 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.046 58.100 -0.090 0.000 1.940 327 Y CB 0.000 38.421 38.460 -0.066 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758