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 3kl9_1_E DATA FIRST_RESID 0 DATA SEQUENCE SMTTLFSKIK EVTELAAVSG HEAPVRAYLR EKLTPHVDEV VTDGLGGIFG DATA SEQUENCE IKHSEAVDAP RVLVASHMDE VGFMVSEIKP DGTFRVVEIG GWNPMVVSSQ DATA SEQUENCE RFKLLTRDGH EIPVISGXXX XXXXXXXXXX XXPAIADIVF DGGFADKAEA DATA SEQUENCE ESFGIRPGDT IVPDSSAILT ANEKNIISKA WDNRYGVLMV SELAEALSGQ DATA SEQUENCE KLGNELYLGS NVQEEVGLRG AHTSTTKFDP EVFLAVDCSP AGDVYGGQGK DATA SEQUENCE IGDGTLIRFY DPGHLLLPGM KDFLLTTAEE AGIKYQYYCG KGGTDAGAAH DATA SEQUENCE LKNGGVPSTT IGVCARYIHS HQTLYAMDDF LEAQAFLQAL VKKLDRSTVD DATA SEQUENCE LIKHY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.620 174.600 0.033 0.000 1.055 0 S CA 0.000 58.218 58.200 0.029 0.000 1.107 0 S CB 0.000 63.215 63.200 0.025 0.000 0.593 1 M N 1.383 120.999 119.600 0.027 0.000 2.374 1 M HA 0.015 4.494 4.480 -0.001 0.000 0.264 1 M C 2.200 178.525 176.300 0.042 0.000 1.067 1 M CA 1.753 57.067 55.300 0.025 0.000 1.103 1 M CB -0.609 31.993 32.600 0.003 0.000 1.402 1 M HN 0.842 nan 8.290 nan 0.000 0.444 2 T N -0.576 114.005 114.554 0.044 0.000 2.896 2 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 2 T C 1.847 176.608 174.700 0.103 0.000 1.050 2 T CA 1.532 63.679 62.100 0.079 0.000 1.140 2 T CB -0.036 68.862 68.868 0.049 0.000 0.877 2 T HN 0.347 nan 8.240 nan 0.000 0.457 3 T N 2.076 116.666 114.554 0.059 0.000 2.857 3 T HA 0.133 4.482 4.350 -0.001 0.000 0.266 3 T C 1.848 176.561 174.700 0.021 0.000 1.048 3 T CA 0.508 62.632 62.100 0.039 0.000 1.139 3 T CB -0.261 68.624 68.868 0.029 0.000 0.874 3 T HN 0.211 nan 8.240 nan 0.000 0.455 4 L N 0.132 121.367 121.223 0.021 0.000 1.994 4 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 4 L C 2.230 179.086 176.870 -0.023 0.000 1.071 4 L CA 1.771 56.591 54.840 -0.033 0.000 0.745 4 L CB -0.465 41.569 42.059 -0.043 0.000 0.892 4 L HN 0.326 nan 8.230 nan 0.000 0.431 5 F N 0.029 119.924 119.950 -0.091 0.000 2.154 5 F HA -0.305 4.222 4.527 -0.000 0.000 0.301 5 F C 2.562 178.327 175.800 -0.058 0.000 1.087 5 F CA 1.870 59.815 58.000 -0.091 0.000 1.274 5 F CB -0.072 38.877 39.000 -0.086 0.000 1.009 5 F HN 0.022 nan 8.300 nan 0.000 0.485 6 S N 0.467 116.041 115.700 -0.209 0.000 2.359 6 S HA -0.218 4.251 4.470 -0.001 0.000 0.224 6 S C 1.865 176.332 174.600 -0.223 0.000 1.035 6 S CA 1.664 59.706 58.200 -0.264 0.000 1.018 6 S CB -0.288 62.866 63.200 -0.077 0.000 0.876 6 S HN 0.408 nan 8.310 nan 0.000 0.448 7 K N 0.527 120.852 120.400 -0.125 0.000 2.097 7 K HA -0.003 4.317 4.320 -0.001 0.000 0.206 7 K C 1.990 178.540 176.600 -0.084 0.000 1.049 7 K CA 1.167 57.417 56.287 -0.060 0.000 0.933 7 K CB -0.303 32.181 32.500 -0.027 0.000 0.717 7 K HN 0.349 nan 8.250 nan 0.000 0.442 8 I N 1.220 121.708 120.570 -0.135 0.000 2.202 8 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 8 I C 2.573 178.613 176.117 -0.129 0.000 1.091 8 I CA 1.085 62.347 61.300 -0.064 0.000 1.368 8 I CB -0.173 37.779 38.000 -0.080 0.000 1.058 8 I HN 0.132 nan 8.210 nan 0.000 0.410 9 K N 1.057 121.233 120.400 -0.374 0.000 2.074 9 K HA -0.281 4.038 4.320 -0.001 0.000 0.209 9 K C 2.051 178.535 176.600 -0.194 0.000 1.048 9 K CA 1.829 57.890 56.287 -0.377 0.000 0.926 9 K CB -0.084 31.990 32.500 -0.711 0.000 0.713 9 K HN 0.301 nan 8.250 nan 0.000 0.444 10 E N 0.150 120.246 120.200 -0.174 0.000 2.012 10 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 10 E C 1.972 178.472 176.600 -0.167 0.000 1.007 10 E CA 2.151 58.480 56.400 -0.118 0.000 0.816 10 E CB -0.076 29.594 29.700 -0.049 0.000 0.762 10 E HN 0.272 nan 8.360 nan 0.000 0.451 11 V N -0.020 119.758 119.914 -0.227 0.000 2.332 11 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 11 V C 2.546 178.549 176.094 -0.151 0.000 1.055 11 V CA 2.436 64.538 62.300 -0.331 0.000 1.038 11 V CB -1.900 29.748 31.823 -0.292 0.000 0.651 11 V HN 0.466 nan 8.190 nan 0.000 0.450 12 T N -2.280 112.257 114.554 -0.028 0.000 3.055 12 T HA 0.006 4.355 4.350 -0.001 0.000 0.265 12 T C 1.577 176.290 174.700 0.022 0.000 1.111 12 T CA 1.292 63.422 62.100 0.049 0.000 1.118 12 T CB -0.346 68.619 68.868 0.162 0.000 0.909 12 T HN 0.650 nan 8.240 nan 0.000 0.501 13 E N 0.390 120.580 120.200 -0.016 0.000 2.447 13 E HA 0.268 4.617 4.350 -0.001 0.000 0.195 13 E C 0.217 176.815 176.600 -0.004 0.000 1.028 13 E CA -0.285 56.114 56.400 -0.001 0.000 0.876 13 E CB 0.028 29.722 29.700 -0.010 0.000 0.885 13 E HN 0.546 nan 8.360 nan 0.000 0.500 14 L N 0.869 122.071 121.223 -0.035 0.000 2.482 14 L HA 0.094 4.433 4.340 -0.001 0.000 0.273 14 L C 0.259 177.134 176.870 0.008 0.000 1.228 14 L CA -0.304 54.521 54.840 -0.024 0.000 0.827 14 L CB 0.325 42.340 42.059 -0.072 0.000 1.099 14 L HN -0.027 nan 8.230 nan 0.000 0.494 15 A N 2.008 124.845 122.820 0.028 0.000 2.293 15 A HA 0.761 5.080 4.320 -0.001 0.000 0.312 15 A C -0.358 177.260 177.584 0.056 0.000 1.309 15 A CA -0.256 51.811 52.037 0.051 0.000 0.839 15 A CB 0.860 19.899 19.000 0.065 0.000 1.155 15 A HN 0.720 nan 8.150 nan 0.000 0.501 16 A N 3.193 126.047 122.820 0.057 0.000 2.768 16 A HA 0.569 4.888 4.320 -0.001 0.000 0.298 16 A C -0.441 177.190 177.584 0.079 0.000 1.159 16 A CA -0.257 51.825 52.037 0.074 0.000 0.783 16 A CB 0.271 19.307 19.000 0.060 0.000 1.333 16 A HN 0.858 nan 8.150 nan 0.000 0.412 17 V N 1.378 121.344 119.914 0.087 0.000 3.185 17 V HA 0.208 4.327 4.120 -0.001 0.000 0.305 17 V C 1.216 177.383 176.094 0.121 0.000 1.090 17 V CA 0.009 62.357 62.300 0.079 0.000 1.107 17 V CB 1.651 33.498 31.823 0.041 0.000 1.061 17 V HN 0.903 nan 8.190 nan 0.000 0.480 18 S N 2.106 117.861 115.700 0.092 0.000 2.558 18 S HA 0.308 4.777 4.470 -0.001 0.000 0.291 18 S C 1.233 175.924 174.600 0.152 0.000 1.306 18 S CA 0.525 58.779 58.200 0.090 0.000 1.056 18 S CB 0.320 63.545 63.200 0.042 0.000 0.836 18 S HN 1.596 nan 8.310 nan 0.000 0.504 19 G N 1.801 110.636 108.800 0.059 0.000 2.205 19 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.261 19 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.261 19 G C 0.094 174.794 174.900 -0.333 0.000 0.980 19 G CA 0.209 45.256 45.100 -0.089 0.000 0.632 19 G HN 0.843 nan 8.290 nan 0.000 0.533 20 H N 0.333 119.415 119.070 0.020 0.000 2.779 20 H HA 0.176 4.731 4.556 -0.001 0.000 0.230 20 H C 0.591 175.935 175.328 0.027 0.000 1.365 20 H CA 0.323 56.385 56.048 0.022 0.000 1.086 20 H CB 0.489 30.263 29.762 0.020 0.000 2.038 20 H HN 0.597 nan 8.280 nan 0.000 0.558 21 E N 0.226 120.474 120.200 0.079 0.000 2.437 21 E HA 0.172 4.522 4.350 -0.001 0.000 0.195 21 E C 1.437 178.068 176.600 0.051 0.000 1.029 21 E CA -0.015 56.424 56.400 0.066 0.000 0.948 21 E CB 0.236 29.968 29.700 0.054 0.000 1.082 21 E HN 0.323 nan 8.360 nan 0.000 0.456 22 A N 2.570 125.422 122.820 0.053 0.000 1.903 22 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 22 A C -0.160 177.456 177.584 0.054 0.000 1.191 22 A CA 1.521 53.586 52.037 0.047 0.000 0.638 22 A CB -1.449 17.580 19.000 0.049 0.000 0.823 22 A HN 0.269 nan 8.150 nan 0.000 0.451 23 P HA -0.104 nan 4.420 nan 0.000 0.215 23 P C 1.592 178.932 177.300 0.067 0.000 1.157 23 P CA 1.524 64.660 63.100 0.059 0.000 0.868 23 P CB -0.147 31.584 31.700 0.052 0.000 0.788 24 V N -0.134 119.810 119.914 0.049 0.000 2.453 24 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 24 V C 2.637 178.789 176.094 0.097 0.000 1.048 24 V CA 1.616 63.945 62.300 0.048 0.000 1.049 24 V CB -1.104 30.715 31.823 -0.006 0.000 0.672 24 V HN 0.048 nan 8.190 nan 0.000 0.457 25 R N 0.759 121.293 120.500 0.056 0.000 2.105 25 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 25 R C 2.255 178.584 176.300 0.047 0.000 1.135 25 R CA 1.717 57.838 56.100 0.035 0.000 0.967 25 R CB -0.444 29.867 30.300 0.018 0.000 0.861 25 R HN 0.474 nan 8.270 nan 0.000 0.442 26 A N 0.005 122.864 122.820 0.065 0.000 1.933 26 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 26 A C 2.005 179.632 177.584 0.072 0.000 1.175 26 A CA 1.357 53.429 52.037 0.057 0.000 0.628 26 A CB -0.859 18.177 19.000 0.059 0.000 0.814 26 A HN 0.647 nan 8.150 nan 0.000 0.444 27 Y N 0.324 120.616 120.300 -0.013 0.000 2.145 27 Y HA -0.144 4.406 4.550 -0.001 0.000 0.286 27 Y C 1.937 177.823 175.900 -0.024 0.000 1.145 27 Y CA 1.954 60.044 58.100 -0.016 0.000 1.148 27 Y CB -0.232 38.218 38.460 -0.015 0.000 0.981 27 Y HN 0.200 nan 8.280 nan 0.000 0.507 28 L N -0.065 121.201 121.223 0.071 0.000 2.156 28 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 28 L C 2.675 179.487 176.870 -0.098 0.000 1.095 28 L CA 1.360 56.176 54.840 -0.039 0.000 0.770 28 L CB -0.453 41.612 42.059 0.009 0.000 0.914 28 L HN 0.195 nan 8.230 nan 0.000 0.439 29 R N 0.314 120.773 120.500 -0.068 0.000 2.073 29 R HA -0.208 4.131 4.340 -0.001 0.000 0.234 29 R C 2.312 178.556 176.300 -0.093 0.000 1.134 29 R CA 1.555 57.615 56.100 -0.066 0.000 0.952 29 R CB -0.182 30.097 30.300 -0.036 0.000 0.850 29 R HN 0.220 nan 8.270 nan 0.000 0.433 30 E N 0.473 120.601 120.200 -0.120 0.000 2.153 30 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 30 E C 1.252 177.752 176.600 -0.168 0.000 0.988 30 E CA 1.179 57.497 56.400 -0.138 0.000 0.811 30 E CB 0.219 29.834 29.700 -0.141 0.000 0.746 30 E HN 0.351 nan 8.360 nan 0.000 0.466 31 K N -0.300 119.961 120.400 -0.232 0.000 2.262 31 K HA -0.016 4.303 4.320 -0.001 0.000 0.200 31 K C 2.065 178.657 176.600 -0.014 0.000 1.049 31 K CA 0.066 56.250 56.287 -0.171 0.000 0.979 31 K CB 0.186 32.487 32.500 -0.332 0.000 0.773 31 K HN 0.076 nan 8.250 nan 0.000 0.474 32 L N 1.225 122.414 121.223 -0.056 0.000 2.102 32 L HA -0.042 4.297 4.340 -0.001 0.000 0.202 32 L C 2.247 179.093 176.870 -0.040 0.000 1.076 32 L CA 1.770 56.599 54.840 -0.019 0.000 0.761 32 L CB -1.168 40.856 42.059 -0.057 0.000 0.921 32 L HN 0.097 nan 8.230 nan 0.000 0.444 33 T N 0.474 114.978 114.554 -0.084 0.000 2.620 33 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 33 T C -0.359 174.242 174.700 -0.165 0.000 1.044 33 T CA 1.973 64.009 62.100 -0.107 0.000 1.161 33 T CB -1.448 67.364 68.868 -0.094 0.000 0.862 33 T HN 0.238 nan 8.240 nan 0.000 0.438 34 P HA -0.073 nan 4.420 nan 0.000 0.221 34 P C 0.822 177.817 177.300 -0.508 0.000 1.145 34 P CA 1.083 63.909 63.100 -0.457 0.000 0.795 34 P CB -0.055 31.218 31.700 -0.711 0.000 0.775 35 H N -2.453 116.575 119.070 -0.070 0.000 2.528 35 H HA 0.408 4.963 4.556 -0.001 0.000 0.282 35 H C -0.020 175.257 175.328 -0.084 0.000 1.097 35 H CA -0.059 55.948 56.048 -0.068 0.000 1.121 35 H CB 0.700 30.423 29.762 -0.065 0.000 1.590 35 H HN -0.031 nan 8.280 nan 0.000 0.553 36 V N 1.022 120.912 119.914 -0.041 0.000 3.012 36 V HA 0.028 4.147 4.120 -0.001 0.000 0.307 36 V C 0.345 176.362 176.094 -0.129 0.000 1.166 36 V CA -0.660 61.584 62.300 -0.094 0.000 0.974 36 V CB 3.178 34.943 31.823 -0.098 0.000 1.040 36 V HN 0.129 nan 8.190 nan 0.000 0.428 37 D N 2.006 122.287 120.400 -0.198 0.000 2.183 37 D HA 0.016 4.655 4.640 -0.001 0.000 0.203 37 D C 0.524 176.733 176.300 -0.151 0.000 0.969 37 D CA 1.210 55.099 54.000 -0.185 0.000 0.842 37 D CB 0.763 41.369 40.800 -0.323 0.000 0.957 37 D HN 0.634 nan 8.370 nan 0.000 0.484 38 E N -0.406 119.675 120.200 -0.197 0.000 2.381 38 E HA 0.280 4.629 4.350 -0.001 0.000 0.286 38 E C -1.805 174.723 176.600 -0.120 0.000 0.960 38 E CA -0.386 55.938 56.400 -0.127 0.000 0.793 38 E CB 2.465 32.093 29.700 -0.119 0.000 1.225 38 E HN -0.311 nan 8.360 nan 0.000 0.420 39 V N 4.289 124.169 119.914 -0.057 0.000 2.378 39 V HA 0.450 4.569 4.120 -0.001 0.000 0.288 39 V C 0.090 176.201 176.094 0.027 0.000 1.016 39 V CA -0.606 61.675 62.300 -0.030 0.000 0.840 39 V CB 1.098 32.903 31.823 -0.029 0.000 0.994 39 V HN 0.493 nan 8.190 nan 0.000 0.431 40 V N 2.112 122.069 119.914 0.070 0.000 3.103 40 V HA 0.890 5.010 4.120 -0.001 0.000 0.318 40 V C -0.300 175.965 176.094 0.284 0.000 1.114 40 V CA -0.450 61.956 62.300 0.178 0.000 1.020 40 V CB 2.229 34.200 31.823 0.247 0.000 1.085 40 V HN 0.701 nan 8.190 nan 0.000 0.446 41 T N 1.342 116.099 114.554 0.339 0.000 2.909 41 T HA 0.538 4.887 4.350 -0.001 0.000 0.299 41 T C -1.241 173.674 174.700 0.358 0.000 1.073 41 T CA -0.254 62.046 62.100 0.332 0.000 0.999 41 T CB 1.566 70.540 68.868 0.176 0.000 1.098 41 T HN 1.248 nan 8.240 nan 0.000 0.477 42 D N 0.992 121.597 120.400 0.341 0.000 2.478 42 D HA 0.390 5.029 4.640 -0.001 0.000 0.263 42 D C 1.538 177.890 176.300 0.086 0.000 1.153 42 D CA -0.291 53.803 54.000 0.156 0.000 1.038 42 D CB 0.251 41.118 40.800 0.110 0.000 1.120 42 D HN 0.596 nan 8.370 nan 0.000 0.564 43 G N -0.960 107.854 108.800 0.022 0.000 2.559 43 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.216 43 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.216 43 G C 1.022 175.933 174.900 0.018 0.000 1.126 43 G CA 0.332 45.439 45.100 0.011 0.000 0.778 43 G HN 0.318 nan 8.290 nan 0.000 0.543 44 L N -0.988 120.256 121.223 0.035 0.000 2.609 44 L HA 0.426 4.766 4.340 -0.001 0.000 0.230 44 L C 1.909 178.800 176.870 0.034 0.000 1.087 44 L CA 0.978 55.834 54.840 0.026 0.000 0.874 44 L CB 0.560 42.636 42.059 0.028 0.000 1.114 44 L HN 0.326 nan 8.230 nan 0.000 0.488 45 G N -1.684 107.155 108.800 0.066 0.000 2.273 45 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.162 45 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.162 45 G C 0.732 175.679 174.900 0.078 0.000 1.006 45 G CA -0.353 44.783 45.100 0.060 0.000 0.704 45 G HN 0.542 nan 8.290 nan 0.000 0.487 46 G N 0.547 109.431 108.800 0.141 0.000 2.398 46 G HA2 0.577 4.537 3.960 -0.001 0.000 0.246 46 G HA3 0.577 4.537 3.960 -0.001 0.000 0.246 46 G C -0.002 174.949 174.900 0.084 0.000 1.289 46 G CA 0.352 45.528 45.100 0.127 0.000 0.869 46 G HN 0.939 nan 8.290 nan 0.000 0.543 47 I N -0.231 120.178 120.570 -0.269 0.000 2.493 47 I HA 0.721 4.890 4.170 -0.001 0.000 0.298 47 I C -0.810 174.906 176.117 -0.669 0.000 0.998 47 I CA -1.214 59.952 61.300 -0.222 0.000 1.137 47 I CB 1.720 39.628 38.000 -0.153 0.000 1.310 47 I HN 0.255 nan 8.210 nan 0.000 0.445 48 F N 2.232 122.177 119.950 -0.008 0.000 2.581 48 F HA 0.724 5.250 4.527 -0.001 0.000 0.311 48 F C 0.573 176.278 175.800 -0.160 0.000 1.113 48 F CA -0.842 57.097 58.000 -0.102 0.000 0.935 48 F CB 2.285 41.144 39.000 -0.234 0.000 1.232 48 F HN 0.682 nan 8.300 nan 0.000 0.445 49 G N 2.809 111.602 108.800 -0.012 0.000 2.372 49 G HA2 0.618 4.577 3.960 -0.001 0.000 0.283 49 G HA3 0.618 4.577 3.960 -0.001 0.000 0.283 49 G C -0.796 173.955 174.900 -0.248 0.000 1.177 49 G CA -0.528 44.503 45.100 -0.115 0.000 0.842 49 G HN 0.589 nan 8.290 nan 0.000 0.503 50 I N 1.562 121.900 120.570 -0.387 0.000 2.330 50 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 50 I C 0.211 175.984 176.117 -0.573 0.000 1.001 50 I CA -0.568 60.337 61.300 -0.658 0.000 1.193 50 I CB 1.798 39.321 38.000 -0.795 0.000 1.345 50 I HN 0.285 nan 8.210 nan 0.000 0.461 51 K N 6.298 126.431 120.400 -0.445 0.000 2.299 51 K HA 0.284 4.603 4.320 -0.001 0.000 0.268 51 K C -0.352 176.102 176.600 -0.242 0.000 1.075 51 K CA -0.653 55.449 56.287 -0.308 0.000 0.936 51 K CB 0.410 32.813 32.500 -0.162 0.000 1.228 51 K HN 0.483 nan 8.250 nan 0.000 0.454 52 H N 0.761 119.767 119.070 -0.107 0.000 2.871 52 H HA 0.008 4.563 4.556 -0.001 0.000 0.355 52 H C 0.010 175.312 175.328 -0.044 0.000 1.092 52 H CA 0.254 56.258 56.048 -0.074 0.000 1.420 52 H CB 1.532 31.260 29.762 -0.057 0.000 1.400 52 H HN 0.435 nan 8.280 nan 0.000 0.604 53 S N 0.701 116.469 115.700 0.113 0.000 2.537 53 S HA 0.164 4.633 4.470 -0.001 0.000 0.301 53 S C 1.004 175.627 174.600 0.039 0.000 1.092 53 S CA -0.721 57.512 58.200 0.055 0.000 1.048 53 S CB 1.147 64.372 63.200 0.042 0.000 1.053 53 S HN 0.667 nan 8.310 nan 0.000 0.501 54 E N 1.751 121.965 120.200 0.024 0.000 2.299 54 E HA 0.162 4.511 4.350 -0.001 0.000 0.193 54 E C 0.686 177.292 176.600 0.009 0.000 0.998 54 E CA 0.171 56.579 56.400 0.013 0.000 0.851 54 E CB 0.117 29.823 29.700 0.010 0.000 0.795 54 E HN 0.725 nan 8.360 nan 0.000 0.492 55 A N 1.108 123.935 122.820 0.012 0.000 2.540 55 A HA 0.025 4.345 4.320 -0.001 0.000 0.239 55 A C 1.494 179.083 177.584 0.008 0.000 1.061 55 A CA -0.132 51.910 52.037 0.009 0.000 0.758 55 A CB 0.531 19.537 19.000 0.010 0.000 0.991 55 A HN 0.021 nan 8.150 nan 0.000 0.502 56 V N 1.948 121.865 119.914 0.005 0.000 2.219 56 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 56 V C 1.531 177.629 176.094 0.005 0.000 1.053 56 V CA 2.579 64.881 62.300 0.004 0.000 1.009 56 V CB -0.477 31.347 31.823 0.002 0.000 0.636 56 V HN 0.949 nan 8.190 nan 0.000 0.445 57 D N -0.035 120.368 120.400 0.005 0.000 3.071 57 D HA 0.369 5.009 4.640 -0.001 0.000 0.259 57 D C 0.210 176.515 176.300 0.009 0.000 1.331 57 D CA 0.064 54.068 54.000 0.006 0.000 0.861 57 D CB -0.229 40.572 40.800 0.002 0.000 1.059 57 D HN 0.424 nan 8.370 nan 0.000 0.486 58 A N 1.964 124.793 122.820 0.015 0.000 2.545 58 A HA 0.331 4.651 4.320 -0.001 0.000 0.253 58 A C -2.141 175.460 177.584 0.028 0.000 1.074 58 A CA -0.745 51.305 52.037 0.021 0.000 0.760 58 A CB -0.078 18.941 19.000 0.032 0.000 1.005 58 A HN 0.223 nan 8.150 nan 0.000 0.506 59 P HA 0.257 nan 4.420 nan 0.000 0.279 59 P C -0.432 176.895 177.300 0.045 0.000 1.239 59 P CA -0.375 62.735 63.100 0.017 0.000 0.789 59 P CB 0.609 32.301 31.700 -0.013 0.000 0.933 60 R N 1.328 121.864 120.500 0.060 0.000 2.489 60 R HA 0.341 4.680 4.340 -0.001 0.000 0.287 60 R C -0.518 175.819 176.300 0.062 0.000 1.053 60 R CA -0.276 55.885 56.100 0.102 0.000 1.036 60 R CB 0.257 30.584 30.300 0.044 0.000 0.966 60 R HN 0.289 nan 8.270 nan 0.000 0.432 61 V N 5.353 125.331 119.914 0.107 0.000 2.483 61 V HA 0.223 4.342 4.120 -0.001 0.000 0.297 61 V C -0.823 175.334 176.094 0.104 0.000 1.027 61 V CA -0.865 61.474 62.300 0.065 0.000 0.855 61 V CB 1.737 33.573 31.823 0.021 0.000 0.995 61 V HN 0.464 nan 8.190 nan 0.000 0.424 62 L N 7.122 128.401 121.223 0.094 0.000 2.272 62 L HA 0.700 5.040 4.340 -0.001 0.000 0.289 62 L C -0.543 176.360 176.870 0.054 0.000 1.032 62 L CA 0.098 55.022 54.840 0.140 0.000 0.810 62 L CB 1.594 43.784 42.059 0.218 0.000 1.205 62 L HN 0.433 nan 8.230 nan 0.000 0.422 63 V N 5.210 125.152 119.914 0.046 0.000 2.378 63 V HA 0.878 4.997 4.120 -0.001 0.000 0.288 63 V C -0.086 176.051 176.094 0.072 0.000 1.016 63 V CA -0.301 61.945 62.300 -0.089 0.000 0.840 63 V CB 1.122 32.889 31.823 -0.094 0.000 0.994 63 V HN 0.961 nan 8.190 nan 0.000 0.431 64 A N 3.766 126.597 122.820 0.018 0.000 2.381 64 A HA 0.860 5.179 4.320 -0.001 0.000 0.299 64 A C 0.047 177.682 177.584 0.084 0.000 1.049 64 A CA -0.234 51.940 52.037 0.229 0.000 0.715 64 A CB 1.839 21.211 19.000 0.620 0.000 1.222 64 A HN 0.900 nan 8.150 nan 0.000 0.428 65 S N 1.530 117.242 115.700 0.021 0.000 2.566 65 S HA 0.765 5.234 4.470 -0.001 0.000 0.277 65 S C 0.037 174.692 174.600 0.092 0.000 1.150 65 S CA -0.238 57.951 58.200 -0.017 0.000 1.032 65 S CB 0.383 63.482 63.200 -0.169 0.000 1.157 65 S HN 1.235 nan 8.310 nan 0.000 0.507 66 H N -1.700 117.359 119.070 -0.018 0.000 2.851 66 H HA 0.468 5.024 4.556 -0.001 0.000 0.372 66 H C -0.303 175.005 175.328 -0.032 0.000 1.158 66 H CA -0.952 55.093 56.048 -0.004 0.000 1.159 66 H CB 1.300 31.077 29.762 0.026 0.000 1.757 66 H HN 0.570 nan 8.280 nan 0.000 0.546 67 M N 0.716 120.358 119.600 0.070 0.000 2.476 67 M HA -0.022 4.457 4.480 -0.001 0.000 0.262 67 M C 0.007 176.338 176.300 0.050 0.000 1.111 67 M CA 0.286 55.585 55.300 -0.001 0.000 1.127 67 M CB 0.123 32.728 32.600 0.009 0.000 1.376 67 M HN 0.597 nan 8.290 nan 0.000 0.465 68 D N 2.266 122.778 120.400 0.186 0.000 2.341 68 D HA 0.091 4.730 4.640 -0.001 0.000 0.245 68 D C -0.347 176.046 176.300 0.154 0.000 1.106 68 D CA -0.079 54.014 54.000 0.155 0.000 0.905 68 D CB 0.824 41.700 40.800 0.126 0.000 1.202 68 D HN 0.404 nan 8.370 nan 0.000 0.426 69 E N -0.414 119.827 120.200 0.067 0.000 2.299 69 E HA 0.481 4.830 4.350 -0.001 0.000 0.260 69 E C -0.161 176.413 176.600 -0.044 0.000 0.944 69 E CA -1.255 55.154 56.400 0.016 0.000 0.815 69 E CB 1.642 31.349 29.700 0.012 0.000 1.252 69 E HN 0.367 nan 8.360 nan 0.000 0.418 70 V N -1.356 118.448 119.914 -0.182 0.000 2.686 70 V HA 0.755 4.875 4.120 -0.001 0.000 0.295 70 V C 0.336 176.481 176.094 0.085 0.000 1.055 70 V CA 0.646 62.797 62.300 -0.247 0.000 1.050 70 V CB 0.428 31.747 31.823 -0.840 0.000 0.984 70 V HN 0.929 nan 8.190 nan 0.000 0.482 71 G N 2.721 111.614 108.800 0.155 0.000 2.694 71 G HA2 0.685 4.645 3.960 -0.001 0.000 0.246 71 G HA3 0.685 4.645 3.960 -0.001 0.000 0.246 71 G C -1.620 172.965 174.900 -0.525 0.000 1.205 71 G CA -0.734 44.422 45.100 0.093 0.000 0.891 71 G HN 0.682 nan 8.290 nan 0.000 0.515 72 F N -0.650 119.244 119.950 -0.094 0.000 2.650 72 F HA 0.818 5.344 4.527 -0.002 0.000 0.320 72 F C 0.007 175.642 175.800 -0.276 0.000 1.091 72 F CA -0.793 57.036 58.000 -0.286 0.000 0.962 72 F CB 2.673 41.289 39.000 -0.639 0.000 1.363 72 F HN 0.455 nan 8.300 nan 0.000 0.482 73 M N 1.447 120.995 119.600 -0.087 0.000 2.326 73 M HA 0.552 5.031 4.480 -0.001 0.000 0.292 73 M C -1.684 174.504 176.300 -0.186 0.000 1.081 73 M CA -0.818 54.398 55.300 -0.140 0.000 0.919 73 M CB 1.794 34.343 32.600 -0.085 0.000 1.634 73 M HN 0.325 nan 8.290 nan 0.000 0.451 74 V N 4.516 124.301 119.914 -0.216 0.000 2.458 74 V HA -0.002 4.117 4.120 -0.001 0.000 0.287 74 V C 1.046 177.075 176.094 -0.109 0.000 1.009 74 V CA 0.890 63.072 62.300 -0.196 0.000 1.091 74 V CB 0.266 31.951 31.823 -0.230 0.000 0.960 74 V HN 1.094 nan 8.190 nan 0.000 0.476 75 S N 3.798 119.449 115.700 -0.083 0.000 2.387 75 S HA 0.061 4.530 4.470 -0.001 0.000 0.221 75 S C 0.502 175.093 174.600 -0.015 0.000 1.041 75 S CA 0.334 58.509 58.200 -0.042 0.000 0.959 75 S CB 0.043 63.222 63.200 -0.036 0.000 0.843 75 S HN 0.915 nan 8.310 nan 0.000 0.488 76 E N -0.112 120.093 120.200 0.010 0.000 2.413 76 E HA 0.608 4.957 4.350 -0.001 0.000 0.277 76 E C -1.696 174.966 176.600 0.104 0.000 0.958 76 E CA -1.128 55.294 56.400 0.037 0.000 0.779 76 E CB 1.248 30.961 29.700 0.022 0.000 1.278 76 E HN 0.251 nan 8.360 nan 0.000 0.456 77 I N 2.051 122.684 120.570 0.104 0.000 2.312 77 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 77 I C 0.248 176.381 176.117 0.027 0.000 1.008 77 I CA -0.959 60.420 61.300 0.132 0.000 1.226 77 I CB 1.031 39.120 38.000 0.149 0.000 1.371 77 I HN 0.262 nan 8.210 nan 0.000 0.468 78 K N 6.899 127.286 120.400 -0.022 0.000 2.219 78 K HA 0.187 4.507 4.320 -0.001 0.000 0.258 78 K C -1.608 174.964 176.600 -0.047 0.000 1.008 78 K CA -1.464 54.800 56.287 -0.037 0.000 0.928 78 K CB 0.586 33.055 32.500 -0.053 0.000 0.983 78 K HN 0.172 nan 8.250 nan 0.000 0.484 79 P HA -0.137 nan 4.420 nan 0.000 0.222 79 P C 0.331 177.611 177.300 -0.033 0.000 1.147 79 P CA 1.162 64.247 63.100 -0.025 0.000 0.790 79 P CB 0.148 31.839 31.700 -0.016 0.000 0.780 80 D N -1.806 118.566 120.400 -0.047 0.000 2.328 80 D HA 0.091 4.730 4.640 -0.001 0.000 0.226 80 D C 1.438 177.695 176.300 -0.071 0.000 1.066 80 D CA 0.422 54.394 54.000 -0.048 0.000 0.861 80 D CB -0.867 39.905 40.800 -0.046 0.000 0.912 80 D HN 0.201 nan 8.370 nan 0.000 0.521 81 G N 0.015 108.750 108.800 -0.109 0.000 2.241 81 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.244 81 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.244 81 G C 0.622 175.238 174.900 -0.473 0.000 0.998 81 G CA 0.584 45.584 45.100 -0.168 0.000 0.621 81 G HN 0.808 nan 8.290 nan 0.000 0.519 82 T N -0.812 113.491 114.554 -0.418 0.000 2.754 82 T HA 0.666 5.016 4.350 -0.001 0.000 0.286 82 T C 0.007 174.290 174.700 -0.696 0.000 0.997 82 T CA -0.135 61.614 62.100 -0.585 0.000 0.982 82 T CB 1.199 69.933 68.868 -0.224 0.000 1.027 82 T HN 0.602 nan 8.240 nan 0.000 0.529 83 F N -0.361 119.630 119.950 0.069 0.000 2.532 83 F HA 0.639 5.165 4.527 -0.001 0.000 0.321 83 F C 0.596 176.393 175.800 -0.006 0.000 1.089 83 F CA -1.410 56.597 58.000 0.010 0.000 0.926 83 F CB 1.507 40.494 39.000 -0.021 0.000 1.168 83 F HN 0.281 nan 8.300 nan 0.000 0.459 84 R N 1.442 122.006 120.500 0.107 0.000 2.598 84 R HA 0.825 5.164 4.340 -0.001 0.000 0.279 84 R C -0.610 175.619 176.300 -0.118 0.000 0.984 84 R CA -0.821 55.283 56.100 0.006 0.000 0.999 84 R CB 1.944 32.249 30.300 0.007 0.000 1.114 84 R HN 0.650 nan 8.270 nan 0.000 0.493 85 V N -2.147 117.616 119.914 -0.252 0.000 3.141 85 V HA 0.688 4.807 4.120 -0.001 0.000 0.312 85 V C -0.557 175.442 176.094 -0.158 0.000 1.157 85 V CA -0.984 61.111 62.300 -0.341 0.000 1.041 85 V CB 2.273 33.603 31.823 -0.821 0.000 1.071 85 V HN 0.355 nan 8.190 nan 0.000 0.441 86 V N 1.911 121.774 119.914 -0.086 0.000 2.628 86 V HA 0.519 4.638 4.120 -0.001 0.000 0.306 86 V C 0.071 176.214 176.094 0.082 0.000 1.045 86 V CA -0.348 61.957 62.300 0.008 0.000 0.905 86 V CB 1.858 33.681 31.823 -0.001 0.000 0.997 86 V HN 1.241 nan 8.190 nan 0.000 0.436 87 E N 5.708 125.990 120.200 0.137 0.000 2.373 87 E HA 0.365 4.714 4.350 -0.001 0.000 0.267 87 E C -0.980 175.626 176.600 0.011 0.000 1.032 87 E CA -0.182 56.267 56.400 0.082 0.000 0.889 87 E CB 1.000 30.824 29.700 0.206 0.000 0.984 87 E HN 0.544 nan 8.360 nan 0.000 0.425 88 I N 2.956 123.485 120.570 -0.068 0.000 2.405 88 I HA 0.459 4.628 4.170 -0.001 0.000 0.280 88 I C 0.241 176.337 176.117 -0.035 0.000 1.027 88 I CA -0.043 61.241 61.300 -0.027 0.000 1.161 88 I CB 1.210 39.192 38.000 -0.030 0.000 1.300 88 I HN 0.910 nan 8.210 nan 0.000 0.463 89 G N 3.717 112.491 108.800 -0.044 0.000 2.699 89 G HA2 0.022 3.981 3.960 -0.001 0.000 0.686 89 G HA3 0.022 3.981 3.960 -0.001 0.000 0.686 89 G C -0.130 174.735 174.900 -0.058 0.000 1.301 89 G CA -0.609 44.409 45.100 -0.137 0.000 0.816 89 G HN 0.917 nan 8.290 nan 0.000 0.595 90 G N -0.545 108.235 108.800 -0.033 0.000 2.351 90 G HA2 0.495 4.454 3.960 -0.001 0.000 0.287 90 G HA3 0.495 4.454 3.960 -0.001 0.000 0.287 90 G C -0.320 174.631 174.900 0.084 0.000 1.159 90 G CA -0.250 44.917 45.100 0.112 0.000 0.929 90 G HN 0.709 nan 8.290 nan 0.000 0.435 91 W N 1.559 122.935 121.300 0.127 0.000 2.529 91 W HA 0.322 4.982 4.660 -0.002 0.000 0.321 91 W C 0.251 176.887 176.519 0.195 0.000 1.047 91 W CA -1.071 56.388 57.345 0.190 0.000 1.216 91 W CB 1.328 30.932 29.460 0.239 0.000 1.357 91 W HN 0.471 nan 8.180 nan 0.000 0.489 92 N N 4.270 123.208 118.700 0.397 0.000 2.438 92 N HA 0.076 4.815 4.740 -0.001 0.000 0.267 92 N C -1.561 174.157 175.510 0.348 0.000 1.222 92 N CA -1.376 51.853 53.050 0.297 0.000 0.930 92 N CB 1.178 39.797 38.487 0.221 0.000 1.083 92 N HN 0.077 nan 8.380 nan 0.000 0.476 93 P HA -0.093 nan 4.420 nan 0.000 0.225 93 P C 1.314 178.730 177.300 0.194 0.000 1.148 93 P CA 0.910 64.152 63.100 0.237 0.000 0.779 93 P CB 0.157 31.957 31.700 0.168 0.000 0.780 94 M N -0.931 118.775 119.600 0.178 0.000 2.358 94 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 94 M C 1.655 178.049 176.300 0.156 0.000 1.064 94 M CA 1.355 56.738 55.300 0.138 0.000 1.093 94 M CB -1.334 31.335 32.600 0.115 0.000 1.401 94 M HN -0.021 nan 8.290 nan 0.000 0.440 95 V N -3.989 116.070 119.914 0.243 0.000 3.621 95 V HA 0.136 4.255 4.120 -0.001 0.000 0.285 95 V C 1.691 177.967 176.094 0.304 0.000 1.346 95 V CA 0.098 62.565 62.300 0.279 0.000 1.104 95 V CB -0.477 31.574 31.823 0.380 0.000 0.913 95 V HN 0.092 nan 8.190 nan 0.000 0.432 96 V N 0.306 120.369 119.914 0.248 0.000 2.725 96 V HA 0.103 4.222 4.120 -0.001 0.000 0.247 96 V C 1.456 177.550 176.094 0.001 0.000 1.058 96 V CA 1.170 63.569 62.300 0.166 0.000 1.080 96 V CB -0.038 31.860 31.823 0.125 0.000 0.713 96 V HN 0.552 nan 8.190 nan 0.000 0.465 97 S N 0.601 116.290 115.700 -0.018 0.000 2.549 97 S HA 0.218 4.687 4.470 -0.001 0.000 0.283 97 S C 0.744 175.276 174.600 -0.114 0.000 1.320 97 S CA 0.082 58.227 58.200 -0.091 0.000 1.058 97 S CB 0.743 63.910 63.200 -0.055 0.000 0.882 97 S HN 0.579 nan 8.310 nan 0.000 0.498 98 S N 1.997 117.601 115.700 -0.161 0.000 3.667 98 S HA -0.110 4.360 4.470 -0.001 0.000 0.405 98 S C -0.452 174.015 174.600 -0.221 0.000 0.913 98 S CA 0.448 58.551 58.200 -0.162 0.000 1.288 98 S CB -1.003 62.126 63.200 -0.118 0.000 0.905 98 S HN 0.668 nan 8.310 nan 0.000 0.550 99 Q N 0.548 120.175 119.800 -0.289 0.000 2.397 99 Q HA 0.443 4.783 4.340 -0.001 0.000 0.275 99 Q C 0.099 175.731 176.000 -0.613 0.000 1.090 99 Q CA -0.761 54.699 55.803 -0.571 0.000 0.809 99 Q CB 1.473 29.708 28.738 -0.838 0.000 1.362 99 Q HN 0.365 nan 8.270 nan 0.000 0.431 100 R N 1.081 121.225 120.500 -0.593 0.000 2.490 100 R HA 0.612 4.951 4.340 -0.001 0.000 0.278 100 R C -0.591 175.370 176.300 -0.565 0.000 1.069 100 R CA 0.130 56.017 56.100 -0.356 0.000 1.080 100 R CB 0.528 30.739 30.300 -0.149 0.000 1.030 100 R HN 0.396 nan 8.270 nan 0.000 0.491 101 F N -0.056 119.997 119.950 0.171 0.000 2.662 101 F HA 0.397 4.923 4.527 -0.001 0.000 0.312 101 F C -0.154 175.734 175.800 0.146 0.000 1.113 101 F CA -0.977 57.151 58.000 0.214 0.000 0.951 101 F CB 1.542 40.697 39.000 0.259 0.000 1.344 101 F HN 0.082 nan 8.300 nan 0.000 0.462 102 K N 1.863 122.466 120.400 0.339 0.000 2.358 102 K HA 0.506 4.825 4.320 -0.001 0.000 0.260 102 K C -1.303 175.400 176.600 0.171 0.000 0.956 102 K CA -0.657 55.755 56.287 0.209 0.000 0.834 102 K CB 2.382 34.971 32.500 0.149 0.000 1.102 102 K HN 0.525 nan 8.250 nan 0.000 0.431 103 L N 4.757 126.051 121.223 0.118 0.000 2.278 103 L HA 0.207 4.547 4.340 -0.001 0.000 0.287 103 L C -1.109 175.775 176.870 0.023 0.000 1.072 103 L CA -0.764 54.086 54.840 0.017 0.000 0.819 103 L CB 0.304 42.321 42.059 -0.069 0.000 1.176 103 L HN 0.446 nan 8.230 nan 0.000 0.435 104 L N 5.478 126.697 121.223 -0.006 0.000 2.259 104 L HA 0.352 4.691 4.340 -0.001 0.000 0.288 104 L C 0.422 177.285 176.870 -0.010 0.000 1.051 104 L CA 0.386 55.233 54.840 0.013 0.000 0.824 104 L CB 1.177 43.241 42.059 0.009 0.000 1.206 104 L HN 0.564 nan 8.230 nan 0.000 0.429 105 T N 2.990 117.567 114.554 0.037 0.000 2.913 105 T HA 0.152 4.501 4.350 -0.001 0.000 0.297 105 T C 1.456 176.185 174.700 0.049 0.000 1.029 105 T CA -0.365 61.751 62.100 0.027 0.000 1.104 105 T CB 1.158 70.060 68.868 0.056 0.000 0.964 105 T HN 0.532 nan 8.240 nan 0.000 0.532 106 R N 1.359 121.877 120.500 0.030 0.000 2.091 106 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 106 R C 1.579 177.917 176.300 0.063 0.000 1.136 106 R CA 1.912 58.040 56.100 0.047 0.000 0.959 106 R CB -0.128 30.190 30.300 0.031 0.000 0.856 106 R HN 0.745 nan 8.270 nan 0.000 0.437 107 D N -1.336 119.107 120.400 0.072 0.000 2.338 107 D HA 0.026 4.665 4.640 -0.001 0.000 0.239 107 D C 0.926 177.331 176.300 0.175 0.000 1.095 107 D CA 0.893 54.959 54.000 0.111 0.000 0.888 107 D CB 0.160 41.023 40.800 0.104 0.000 0.899 107 D HN 0.445 nan 8.370 nan 0.000 0.525 108 G N -0.226 108.668 108.800 0.155 0.000 2.176 108 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.253 108 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.253 108 G C 0.227 175.222 174.900 0.158 0.000 0.979 108 G CA 0.045 45.224 45.100 0.132 0.000 0.641 108 G HN 0.603 nan 8.290 nan 0.000 0.530 109 H N 1.079 120.193 119.070 0.073 0.000 2.929 109 H HA 0.284 4.839 4.556 -0.001 0.000 0.358 109 H C 0.010 175.392 175.328 0.089 0.000 1.111 109 H CA 0.763 56.873 56.048 0.103 0.000 1.409 109 H CB 0.548 30.402 29.762 0.154 0.000 1.373 109 H HN 0.450 nan 8.280 nan 0.000 0.610 110 E N 2.493 122.808 120.200 0.192 0.000 2.186 110 E HA 0.198 4.548 4.350 -0.001 0.000 0.255 110 E C -0.690 176.006 176.600 0.160 0.000 0.881 110 E CA -0.603 55.884 56.400 0.145 0.000 0.752 110 E CB 1.445 31.205 29.700 0.099 0.000 1.176 110 E HN 0.348 nan 8.360 nan 0.000 0.421 111 I N 1.006 121.675 120.570 0.164 0.000 2.354 111 I HA 0.452 4.622 4.170 -0.001 0.000 0.292 111 I C -2.778 173.419 176.117 0.134 0.000 0.989 111 I CA -2.696 58.702 61.300 0.163 0.000 1.188 111 I CB 1.096 39.232 38.000 0.227 0.000 1.342 111 I HN 0.116 nan 8.210 nan 0.000 0.457 112 P HA 0.195 nan 4.420 nan 0.000 0.266 112 P C -1.025 176.346 177.300 0.118 0.000 1.215 112 P CA 0.042 63.196 63.100 0.090 0.000 0.763 112 P CB 0.759 32.479 31.700 0.033 0.000 0.806 113 V N 5.245 125.278 119.914 0.198 0.000 2.789 113 V HA 0.548 4.667 4.120 -0.001 0.000 0.311 113 V C 0.298 176.575 176.094 0.305 0.000 1.073 113 V CA -0.670 61.793 62.300 0.273 0.000 0.921 113 V CB 1.961 33.992 31.823 0.347 0.000 1.009 113 V HN 0.403 nan 8.190 nan 0.000 0.426 114 I N 1.168 121.858 120.570 0.200 0.000 2.892 114 I HA 0.882 5.051 4.170 -0.001 0.000 0.306 114 I C 0.050 176.110 176.117 -0.094 0.000 1.078 114 I CA -0.624 60.736 61.300 0.099 0.000 1.032 114 I CB 2.508 40.492 38.000 -0.027 0.000 1.229 114 I HN 0.585 nan 8.210 nan 0.000 0.435 115 S N 2.006 117.545 115.700 -0.268 0.000 2.585 115 S HA 0.815 5.284 4.470 -0.001 0.000 0.277 115 S C 0.106 174.506 174.600 -0.334 0.000 1.241 115 S CA -0.407 57.402 58.200 -0.652 0.000 1.041 115 S CB 1.372 64.039 63.200 -0.888 0.000 0.987 115 S HN 1.079 nan 8.310 nan 0.000 0.512 133 A N 2.005 124.857 122.820 0.053 0.000 2.309 133 A HA 0.577 4.897 4.320 -0.001 0.000 0.298 133 A C 1.365 178.990 177.584 0.067 0.000 1.165 133 A CA -0.799 51.276 52.037 0.063 0.000 0.821 133 A CB 0.497 19.528 19.000 0.051 0.000 1.102 133 A HN 0.528 nan 8.150 nan 0.000 0.500 134 I N 1.956 122.579 120.570 0.089 0.000 2.264 134 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 134 I C 2.718 178.866 176.117 0.051 0.000 1.111 134 I CA 1.865 63.219 61.300 0.090 0.000 1.382 134 I CB -0.107 37.984 38.000 0.152 0.000 1.060 134 I HN 0.756 nan 8.210 nan 0.000 0.418 135 A N -0.189 122.657 122.820 0.044 0.000 2.070 135 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 135 A C 1.742 179.342 177.584 0.026 0.000 1.159 135 A CA 1.872 53.922 52.037 0.022 0.000 0.656 135 A CB -0.424 18.590 19.000 0.023 0.000 0.800 135 A HN 0.363 nan 8.150 nan 0.000 0.453 136 D N -0.687 119.734 120.400 0.035 0.000 2.350 136 D HA 0.169 4.808 4.640 -0.001 0.000 0.213 136 D C 0.359 176.682 176.300 0.037 0.000 1.031 136 D CA 0.093 54.112 54.000 0.031 0.000 0.861 136 D CB 0.043 40.858 40.800 0.025 0.000 0.926 136 D HN 0.440 nan 8.370 nan 0.000 0.520 137 I N 1.414 122.020 120.570 0.060 0.000 2.496 137 I HA -0.016 4.153 4.170 -0.001 0.000 0.285 137 I C 0.305 176.497 176.117 0.124 0.000 1.080 137 I CA -0.398 60.938 61.300 0.061 0.000 1.404 137 I CB 1.401 39.434 38.000 0.056 0.000 1.403 137 I HN -0.351 nan 8.210 nan 0.000 0.539 138 V N 7.578 127.508 119.914 0.026 0.000 2.470 138 V HA 0.070 4.189 4.120 -0.001 0.000 0.276 138 V C -0.159 175.933 176.094 -0.002 0.000 1.040 138 V CA 0.141 62.462 62.300 0.036 0.000 1.008 138 V CB 0.012 31.817 31.823 -0.030 0.000 0.990 138 V HN 0.311 nan 8.190 nan 0.000 0.477 139 F N 3.242 123.165 119.950 -0.044 0.000 2.427 139 F HA 0.490 5.016 4.527 -0.001 0.000 0.346 139 F C 0.201 176.053 175.800 0.088 0.000 1.120 139 F CA -0.797 57.218 58.000 0.026 0.000 1.033 139 F CB 1.521 40.540 39.000 0.032 0.000 1.126 139 F HN 0.405 nan 8.300 nan 0.000 0.462 140 D N 1.839 122.347 120.400 0.180 0.000 2.492 140 D HA 0.376 5.015 4.640 -0.001 0.000 0.248 140 D C 0.608 177.007 176.300 0.165 0.000 1.101 140 D CA -0.281 53.763 54.000 0.073 0.000 0.840 140 D CB 1.974 42.757 40.800 -0.028 0.000 1.209 140 D HN 0.684 nan 8.370 nan 0.000 0.524 141 G N 1.381 110.304 108.800 0.204 0.000 3.126 141 G HA2 0.353 4.312 3.960 -0.001 0.000 0.224 141 G HA3 0.353 4.312 3.960 -0.001 0.000 0.224 141 G C 0.955 175.572 174.900 -0.473 0.000 1.142 141 G CA 0.140 45.337 45.100 0.163 0.000 0.759 141 G HN 0.898 nan 8.290 nan 0.000 0.550 142 G N -0.235 108.377 108.800 -0.314 0.000 2.225 142 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.264 142 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.264 142 G C -0.002 174.595 174.900 -0.504 0.000 1.060 142 G CA -0.061 44.820 45.100 -0.364 0.000 0.833 142 G HN 0.328 nan 8.290 nan 0.000 0.498 143 F N -0.990 118.906 119.950 -0.090 0.000 2.450 143 F HA 0.674 5.200 4.527 -0.001 0.000 0.328 143 F C 1.531 177.299 175.800 -0.053 0.000 1.068 143 F CA -0.336 57.624 58.000 -0.066 0.000 1.007 143 F CB 1.233 40.200 39.000 -0.056 0.000 1.251 143 F HN 0.073 nan 8.300 nan 0.000 0.492 144 A N 0.045 122.980 122.820 0.191 0.000 1.898 144 A HA 0.102 4.421 4.320 -0.001 0.000 0.214 144 A C -0.139 177.485 177.584 0.067 0.000 1.183 144 A CA 1.585 53.679 52.037 0.094 0.000 0.622 144 A CB -0.598 18.456 19.000 0.090 0.000 0.824 144 A HN 0.805 nan 8.150 nan 0.000 0.444 145 D N -3.985 116.464 120.400 0.081 0.000 2.665 145 D HA 0.231 4.871 4.640 -0.001 0.000 0.287 145 D C 0.272 176.574 176.300 0.003 0.000 1.266 145 D CA -0.349 53.667 54.000 0.027 0.000 0.830 145 D CB 0.661 41.475 40.800 0.023 0.000 1.356 145 D HN -0.072 nan 8.370 nan 0.000 0.437 146 K N -0.064 120.323 120.400 -0.021 0.000 2.077 146 K HA -0.262 4.057 4.320 -0.001 0.000 0.213 146 K C 1.872 178.459 176.600 -0.020 0.000 1.051 146 K CA 2.396 58.666 56.287 -0.027 0.000 0.929 146 K CB -0.591 31.900 32.500 -0.016 0.000 0.715 146 K HN 0.455 nan 8.250 nan 0.000 0.451 147 A N 1.024 123.843 122.820 -0.002 0.000 1.865 147 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 147 A C 2.127 179.720 177.584 0.014 0.000 1.191 147 A CA 2.012 54.052 52.037 0.005 0.000 0.623 147 A CB -0.783 18.226 19.000 0.016 0.000 0.826 147 A HN 0.605 nan 8.150 nan 0.000 0.444 148 E N -0.422 119.810 120.200 0.053 0.000 2.077 148 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 148 E C 2.232 178.848 176.600 0.026 0.000 0.989 148 E CA 0.941 57.425 56.400 0.139 0.000 0.800 148 E CB -0.238 29.622 29.700 0.266 0.000 0.746 148 E HN 0.553 nan 8.360 nan 0.000 0.452 149 A N 1.317 123.975 122.820 -0.270 0.000 1.883 149 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 149 A C 1.891 179.321 177.584 -0.256 0.000 1.186 149 A CA 1.803 53.431 52.037 -0.681 0.000 0.624 149 A CB -0.565 18.205 19.000 -0.383 0.000 0.822 149 A HN 0.305 nan 8.150 nan 0.000 0.444 150 E N 0.178 120.316 120.200 -0.104 0.000 2.268 150 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 150 E C 2.196 178.762 176.600 -0.057 0.000 0.995 150 E CA 1.123 57.486 56.400 -0.061 0.000 0.836 150 E CB -0.172 29.506 29.700 -0.037 0.000 0.763 150 E HN 0.812 nan 8.360 nan 0.000 0.491 151 S N 0.149 115.829 115.700 -0.032 0.000 2.453 151 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 151 S C 1.366 175.847 174.600 -0.198 0.000 1.005 151 S CA 0.483 58.631 58.200 -0.086 0.000 0.949 151 S CB -0.251 62.906 63.200 -0.072 0.000 0.774 151 S HN 0.146 nan 8.310 nan 0.000 0.510 152 F N 2.177 122.017 119.950 -0.184 0.000 2.731 152 F HA 0.414 4.941 4.527 -0.001 0.000 0.304 152 F C 1.892 177.396 175.800 -0.493 0.000 1.133 152 F CA 0.042 57.875 58.000 -0.279 0.000 1.380 152 F CB -0.092 38.845 39.000 -0.104 0.000 1.079 152 F HN 0.403 nan 8.300 nan 0.000 0.550 153 G N 0.793 109.472 108.800 -0.202 0.000 2.159 153 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.256 153 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.256 153 G C 0.341 175.167 174.900 -0.124 0.000 0.977 153 G CA -0.191 44.799 45.100 -0.184 0.000 0.652 153 G HN 0.302 nan 8.290 nan 0.000 0.531 154 I N 1.212 121.712 120.570 -0.116 0.000 2.496 154 I HA 0.444 4.614 4.170 -0.001 0.000 0.285 154 I C 0.726 176.785 176.117 -0.096 0.000 1.080 154 I CA -0.162 61.060 61.300 -0.130 0.000 1.404 154 I CB 0.607 38.499 38.000 -0.180 0.000 1.403 154 I HN -0.011 nan 8.210 nan 0.000 0.539 155 R N 5.749 126.188 120.500 -0.101 0.000 2.774 155 R HA 0.477 4.817 4.340 -0.001 0.000 0.272 155 R C -2.737 173.518 176.300 -0.075 0.000 1.000 155 R CA -2.517 53.544 56.100 -0.064 0.000 0.906 155 R CB 1.251 31.524 30.300 -0.045 0.000 1.227 155 R HN 0.157 nan 8.270 nan 0.000 0.468 156 P HA 0.091 nan 4.420 nan 0.000 0.264 156 P C 0.654 177.924 177.300 -0.049 0.000 1.193 156 P CA 1.114 64.186 63.100 -0.045 0.000 0.763 156 P CB 0.455 32.143 31.700 -0.021 0.000 0.810 157 G N 2.214 110.974 108.800 -0.066 0.000 2.307 157 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.210 157 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.210 157 G C -0.076 174.766 174.900 -0.096 0.000 1.005 157 G CA -0.448 44.623 45.100 -0.050 0.000 0.634 157 G HN 0.494 nan 8.290 nan 0.000 0.496 158 D N 2.179 122.500 120.400 -0.133 0.000 2.472 158 D HA 0.417 5.056 4.640 -0.001 0.000 0.237 158 D C 1.225 177.389 176.300 -0.226 0.000 1.141 158 D CA 1.314 55.208 54.000 -0.176 0.000 0.875 158 D CB 1.152 41.842 40.800 -0.185 0.000 1.192 158 D HN 0.547 nan 8.370 nan 0.000 0.450 159 T N -0.428 113.962 114.554 -0.272 0.000 2.889 159 T HA 0.538 4.887 4.350 -0.001 0.000 0.291 159 T C 0.234 174.851 174.700 -0.140 0.000 0.995 159 T CA -0.692 61.250 62.100 -0.262 0.000 1.092 159 T CB 0.414 69.038 68.868 -0.407 0.000 0.954 159 T HN 0.254 nan 8.240 nan 0.000 0.506 160 I N 3.595 124.113 120.570 -0.086 0.000 2.420 160 I HA 0.344 4.513 4.170 -0.001 0.000 0.282 160 I C -0.744 175.469 176.117 0.160 0.000 1.019 160 I CA -1.020 60.278 61.300 -0.004 0.000 1.130 160 I CB 1.886 39.792 38.000 -0.156 0.000 1.262 160 I HN 0.486 nan 8.210 nan 0.000 0.454 161 V N 7.891 127.961 119.914 0.260 0.000 2.435 161 V HA 0.381 4.500 4.120 -0.001 0.000 0.290 161 V C -2.193 174.200 176.094 0.499 0.000 1.030 161 V CA -2.217 60.270 62.300 0.311 0.000 0.881 161 V CB 1.265 33.195 31.823 0.179 0.000 0.983 161 V HN 0.489 nan 8.190 nan 0.000 0.445 162 P HA -0.014 nan 4.420 nan 0.000 0.263 162 P C -0.739 176.633 177.300 0.121 0.000 1.175 162 P CA 0.385 63.598 63.100 0.187 0.000 0.761 162 P CB 0.321 31.913 31.700 -0.179 0.000 0.794 163 D N 1.770 122.240 120.400 0.117 0.000 2.460 163 D HA 0.387 5.026 4.640 -0.001 0.000 0.232 163 D C -1.171 175.210 176.300 0.135 0.000 1.079 163 D CA -0.203 53.863 54.000 0.110 0.000 0.864 163 D CB 0.059 40.907 40.800 0.080 0.000 1.048 163 D HN 0.064 nan 8.370 nan 0.000 0.523 164 S N 2.325 118.097 115.700 0.120 0.000 2.603 164 S HA 0.484 4.953 4.470 -0.001 0.000 0.274 164 S C -0.499 174.158 174.600 0.096 0.000 1.168 164 S CA -0.647 57.629 58.200 0.126 0.000 0.963 164 S CB 0.617 63.926 63.200 0.183 0.000 1.078 164 S HN 0.370 nan 8.310 nan 0.000 0.477 165 S N 3.733 119.481 115.700 0.081 0.000 2.655 165 S HA 0.826 5.295 4.470 -0.001 0.000 0.265 165 S C 0.330 174.986 174.600 0.092 0.000 1.240 165 S CA -0.343 57.900 58.200 0.073 0.000 0.986 165 S CB 1.079 64.317 63.200 0.064 0.000 0.985 165 S HN 1.395 nan 8.310 nan 0.000 0.562 166 A N 1.000 123.878 122.820 0.095 0.000 2.292 166 A HA 0.747 5.066 4.320 -0.001 0.000 0.319 166 A C -0.087 177.677 177.584 0.300 0.000 1.206 166 A CA -1.036 51.090 52.037 0.149 0.000 0.835 166 A CB -0.252 18.794 19.000 0.077 0.000 1.164 166 A HN 1.216 nan 8.150 nan 0.000 0.505 167 I N -0.457 120.251 120.570 0.230 0.000 2.894 167 I HA 0.626 4.795 4.170 -0.001 0.000 0.302 167 I C -1.307 174.713 176.117 -0.162 0.000 1.188 167 I CA -1.192 60.161 61.300 0.088 0.000 1.014 167 I CB 1.476 39.483 38.000 0.011 0.000 1.242 167 I HN 0.327 nan 8.210 nan 0.000 0.430 168 L N 3.420 124.363 121.223 -0.466 0.000 2.397 168 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 168 L C 0.881 177.590 176.870 -0.268 0.000 1.148 168 L CA 0.407 54.968 54.840 -0.464 0.000 0.825 168 L CB 1.118 42.817 42.059 -0.601 0.000 1.117 168 L HN 0.946 nan 8.230 nan 0.000 0.456 169 T N -0.035 114.383 114.554 -0.227 0.000 2.860 169 T HA 0.342 4.691 4.350 -0.001 0.000 0.299 169 T C 1.465 176.079 174.700 -0.143 0.000 1.045 169 T CA -0.165 61.840 62.100 -0.158 0.000 1.071 169 T CB 0.567 69.351 68.868 -0.139 0.000 0.985 169 T HN 0.655 nan 8.240 nan 0.000 0.537 170 A N 2.500 125.257 122.820 -0.106 0.000 1.940 170 A HA -0.270 4.049 4.320 -0.001 0.000 0.221 170 A C 2.124 179.655 177.584 -0.090 0.000 1.190 170 A CA 2.357 54.341 52.037 -0.089 0.000 0.647 170 A CB -1.262 17.699 19.000 -0.066 0.000 0.821 170 A HN 1.015 nan 8.150 nan 0.000 0.457 171 N N -1.073 117.574 118.700 -0.088 0.000 2.412 171 N HA -0.010 4.729 4.740 -0.001 0.000 0.184 171 N C 0.143 175.597 175.510 -0.093 0.000 1.101 171 N CA 0.957 53.960 53.050 -0.079 0.000 0.881 171 N CB -0.453 37.997 38.487 -0.063 0.000 0.969 171 N HN 0.651 nan 8.380 nan 0.000 0.459 172 E N -1.236 118.887 120.200 -0.128 0.000 2.971 172 E HA -0.222 4.127 4.350 -0.001 0.000 0.278 172 E C 0.159 176.682 176.600 -0.129 0.000 1.009 172 E CA 0.601 56.908 56.400 -0.155 0.000 0.862 172 E CB -0.847 28.769 29.700 -0.139 0.000 1.436 172 E HN 0.439 nan 8.360 nan 0.000 0.434 173 K N -0.178 120.154 120.400 -0.114 0.000 2.348 173 K HA 0.146 4.465 4.320 -0.001 0.000 0.194 173 K C 0.615 177.146 176.600 -0.114 0.000 1.052 173 K CA 0.340 56.574 56.287 -0.087 0.000 1.004 173 K CB 0.401 32.864 32.500 -0.061 0.000 0.873 173 K HN 0.139 nan 8.250 nan 0.000 0.523 174 N N 0.431 119.032 118.700 -0.165 0.000 2.453 174 N HA 0.462 5.201 4.740 -0.001 0.000 0.290 174 N C -0.631 174.669 175.510 -0.349 0.000 1.250 174 N CA -0.546 52.359 53.050 -0.241 0.000 0.815 174 N CB 2.158 40.527 38.487 -0.196 0.000 1.381 174 N HN -0.153 nan 8.380 nan 0.000 0.510 175 I N 0.899 121.117 120.570 -0.587 0.000 2.647 175 I HA 0.444 4.613 4.170 -0.001 0.000 0.295 175 I C -0.656 175.059 176.117 -0.670 0.000 1.078 175 I CA -0.710 60.205 61.300 -0.642 0.000 1.048 175 I CB 2.396 39.924 38.000 -0.787 0.000 1.239 175 I HN 0.248 nan 8.210 nan 0.000 0.421 176 I N 4.676 125.057 120.570 -0.314 0.000 2.362 176 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 176 I C -0.027 176.087 176.117 -0.005 0.000 0.994 176 I CA 0.191 61.414 61.300 -0.128 0.000 1.158 176 I CB 1.531 39.508 38.000 -0.038 0.000 1.315 176 I HN 0.713 nan 8.210 nan 0.000 0.451 177 S N 5.632 121.408 115.700 0.127 0.000 2.727 177 S HA 0.563 5.032 4.470 -0.001 0.000 0.278 177 S C -1.053 173.699 174.600 0.254 0.000 1.186 177 S CA -1.054 57.267 58.200 0.201 0.000 0.836 177 S CB 1.727 65.067 63.200 0.234 0.000 1.186 177 S HN 0.576 nan 8.310 nan 0.000 0.499 178 K N -0.372 120.151 120.400 0.205 0.000 2.109 178 K HA 0.700 5.019 4.320 -0.001 0.000 0.243 178 K C 0.626 177.338 176.600 0.188 0.000 1.006 178 K CA -0.125 56.265 56.287 0.171 0.000 0.917 178 K CB 0.825 33.380 32.500 0.092 0.000 1.081 178 K HN 2.081 nan 8.250 nan 0.000 0.468 179 A N 0.474 123.374 122.820 0.134 0.000 2.771 179 A HA -0.164 4.155 4.320 -0.001 0.000 0.294 179 A C 0.822 178.494 177.584 0.146 0.000 1.500 179 A CA 1.230 53.326 52.037 0.098 0.000 0.829 179 A CB -2.528 16.505 19.000 0.055 0.000 0.998 179 A HN 1.023 nan 8.150 nan 0.000 0.526 180 W N 0.035 121.285 121.300 -0.083 0.000 2.392 180 W HA -0.062 4.598 4.660 -0.001 0.000 0.279 180 W C 0.557 176.982 176.519 -0.156 0.000 1.225 180 W CA 1.142 58.330 57.345 -0.262 0.000 1.233 180 W CB 0.095 29.119 29.460 -0.727 0.000 1.122 180 W HN 0.691 nan 8.180 nan 0.000 0.561 181 D N 0.816 121.185 120.400 -0.053 0.000 2.380 181 D HA -0.002 4.638 4.640 -0.001 0.000 0.230 181 D C -0.340 175.913 176.300 -0.078 0.000 1.154 181 D CA 0.256 54.201 54.000 -0.092 0.000 0.859 181 D CB -0.239 40.592 40.800 0.052 0.000 1.045 181 D HN 0.039 nan 8.370 nan 0.000 0.495 182 N N 3.693 122.239 118.700 -0.256 0.000 2.571 182 N HA 0.051 4.790 4.740 -0.001 0.000 0.298 182 N C 0.453 175.715 175.510 -0.414 0.000 1.671 182 N CA -0.463 52.324 53.050 -0.439 0.000 0.900 182 N CB 0.120 38.085 38.487 -0.870 0.000 1.365 182 N HN 0.175 nan 8.380 nan 0.000 0.493 183 R N 0.067 120.394 120.500 -0.289 0.000 2.280 183 R HA -0.121 4.219 4.340 -0.001 0.000 0.207 183 R C 1.439 177.507 176.300 -0.386 0.000 1.043 183 R CA 0.356 56.315 56.100 -0.234 0.000 1.006 183 R CB -0.976 29.286 30.300 -0.063 0.000 0.885 183 R HN 0.565 nan 8.270 nan 0.000 0.467 184 Y N 0.820 120.493 120.300 -1.045 0.000 2.053 184 Y HA -0.206 4.344 4.550 -0.001 0.000 0.277 184 Y C 2.263 177.820 175.900 -0.573 0.000 1.159 184 Y CA 2.060 59.239 58.100 -1.537 0.000 1.125 184 Y CB -0.724 36.499 38.460 -2.062 0.000 0.969 184 Y HN 0.051 nan 8.280 nan 0.000 0.492 185 G N -0.293 108.036 108.800 -0.786 0.000 2.421 185 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.217 185 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.217 185 G C 1.615 176.267 174.900 -0.412 0.000 1.143 185 G CA 0.980 45.654 45.100 -0.710 0.000 0.784 185 G HN 0.411 nan 8.290 nan 0.000 0.541 186 V N 0.800 120.530 119.914 -0.307 0.000 2.287 186 V HA -0.126 3.994 4.120 -0.001 0.000 0.248 186 V C 2.677 178.739 176.094 -0.054 0.000 1.053 186 V CA 1.426 63.633 62.300 -0.155 0.000 1.027 186 V CB -0.361 31.373 31.823 -0.147 0.000 0.646 186 V HN 0.341 nan 8.190 nan 0.000 0.447 187 L N -1.206 119.988 121.223 -0.049 0.000 2.156 187 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 187 L C 2.339 179.305 176.870 0.160 0.000 1.095 187 L CA 1.712 56.633 54.840 0.135 0.000 0.770 187 L CB -0.157 42.032 42.059 0.217 0.000 0.914 187 L HN 0.393 nan 8.230 nan 0.000 0.439 188 M N -1.127 118.416 119.600 -0.095 0.000 2.159 188 M HA -0.171 4.309 4.480 -0.001 0.000 0.263 188 M C 1.861 178.034 176.300 -0.211 0.000 1.063 188 M CA 1.570 56.670 55.300 -0.332 0.000 1.110 188 M CB -0.008 32.130 32.600 -0.769 0.000 1.374 188 M HN -0.008 nan 8.290 nan 0.000 0.411 189 V N -1.031 118.781 119.914 -0.170 0.000 2.488 189 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 189 V C 2.419 178.471 176.094 -0.069 0.000 1.046 189 V CA 1.800 64.027 62.300 -0.121 0.000 1.053 189 V CB -0.439 31.315 31.823 -0.115 0.000 0.679 189 V HN 0.665 nan 8.190 nan 0.000 0.458 190 S N -0.147 115.542 115.700 -0.018 0.000 2.348 190 S HA -0.227 4.242 4.470 -0.001 0.000 0.221 190 S C 1.988 176.571 174.600 -0.030 0.000 1.033 190 S CA 1.686 59.884 58.200 -0.004 0.000 1.010 190 S CB -0.281 62.971 63.200 0.085 0.000 0.891 190 S HN 0.597 nan 8.310 nan 0.000 0.442 191 E N 1.117 121.330 120.200 0.022 0.000 2.153 191 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 191 E C 2.088 178.654 176.600 -0.056 0.000 0.988 191 E CA 0.505 56.917 56.400 0.019 0.000 0.811 191 E CB -0.551 29.240 29.700 0.153 0.000 0.746 191 E HN 0.497 nan 8.360 nan 0.000 0.466 192 L N 0.314 121.488 121.223 -0.081 0.000 2.046 192 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 192 L C 2.255 179.059 176.870 -0.110 0.000 1.077 192 L CA 1.399 56.180 54.840 -0.099 0.000 0.747 192 L CB -0.413 41.580 42.059 -0.111 0.000 0.896 192 L HN 0.063 nan 8.230 nan 0.000 0.432 193 A N -0.350 122.398 122.820 -0.120 0.000 1.877 193 A HA -0.295 4.025 4.320 -0.001 0.000 0.216 193 A C 2.155 179.558 177.584 -0.302 0.000 1.186 193 A CA 1.926 53.882 52.037 -0.136 0.000 0.620 193 A CB -0.585 18.368 19.000 -0.078 0.000 0.822 193 A HN 0.557 nan 8.150 nan 0.000 0.443 194 E N -0.259 119.680 120.200 -0.436 0.000 2.051 194 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 194 E C 2.036 178.454 176.600 -0.304 0.000 0.991 194 E CA 1.119 57.136 56.400 -0.638 0.000 0.799 194 E CB -0.264 29.192 29.700 -0.407 0.000 0.748 194 E HN 0.524 nan 8.360 nan 0.000 0.449 195 A N -0.012 122.706 122.820 -0.169 0.000 2.066 195 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 195 A C 1.830 179.372 177.584 -0.071 0.000 1.157 195 A CA 0.740 52.723 52.037 -0.090 0.000 0.670 195 A CB -0.064 18.902 19.000 -0.056 0.000 0.804 195 A HN 0.280 nan 8.150 nan 0.000 0.453 196 L N -0.935 120.239 121.223 -0.082 0.000 2.513 196 L HA 0.205 4.544 4.340 -0.001 0.000 0.222 196 L C 1.347 178.199 176.870 -0.031 0.000 1.096 196 L CA 0.527 55.337 54.840 -0.051 0.000 0.857 196 L CB -0.233 41.794 42.059 -0.052 0.000 1.026 196 L HN 0.246 nan 8.230 nan 0.000 0.469 197 S N -0.271 115.410 115.700 -0.032 0.000 2.626 197 S HA 0.282 4.751 4.470 -0.001 0.000 0.303 197 S C 1.445 176.062 174.600 0.029 0.000 1.256 197 S CA 0.939 59.164 58.200 0.041 0.000 1.069 197 S CB -0.104 63.194 63.200 0.164 0.000 0.807 197 S HN 0.720 nan 8.310 nan 0.000 0.500 198 G N 4.308 113.123 108.800 0.025 0.000 2.527 198 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 198 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 198 G C 0.077 174.981 174.900 0.007 0.000 1.177 198 G CA 0.208 45.318 45.100 0.016 0.000 0.695 198 G HN 0.771 nan 8.290 nan 0.000 0.517 199 Q N 1.378 121.179 119.800 0.001 0.000 2.524 199 Q HA 0.421 4.761 4.340 -0.001 0.000 0.246 199 Q C 0.176 176.175 176.000 -0.001 0.000 1.063 199 Q CA 0.818 56.620 55.803 -0.001 0.000 0.945 199 Q CB 0.302 29.037 28.738 -0.006 0.000 1.292 199 Q HN 0.724 nan 8.270 nan 0.000 0.518 200 K N 0.722 121.122 120.400 0.001 0.000 2.397 200 K HA 0.604 4.923 4.320 -0.001 0.000 0.253 200 K C -1.139 175.463 176.600 0.003 0.000 0.932 200 K CA -0.622 55.666 56.287 0.002 0.000 0.795 200 K CB 1.271 33.775 32.500 0.006 0.000 1.159 200 K HN 0.373 nan 8.250 nan 0.000 0.424 201 L N 1.170 122.394 121.223 0.003 0.000 2.334 201 L HA 0.452 4.791 4.340 -0.001 0.000 0.270 201 L C 1.310 178.186 176.870 0.009 0.000 1.018 201 L CA -0.930 53.913 54.840 0.004 0.000 0.811 201 L CB 1.677 43.735 42.059 -0.002 0.000 1.271 201 L HN 1.039 nan 8.230 nan 0.000 0.443 202 G N 0.479 109.285 108.800 0.010 0.000 2.956 202 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.207 202 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.207 202 G C 0.183 175.087 174.900 0.008 0.000 1.162 202 G CA 0.016 45.121 45.100 0.009 0.000 0.796 202 G HN 0.770 nan 8.290 nan 0.000 0.527 203 N N -1.596 117.110 118.700 0.011 0.000 2.265 203 N HA 0.414 5.154 4.740 -0.001 0.000 0.300 203 N C -1.016 174.516 175.510 0.035 0.000 1.148 203 N CA -1.085 51.976 53.050 0.019 0.000 0.772 203 N CB 1.483 39.975 38.487 0.007 0.000 1.434 203 N HN -0.140 nan 8.380 nan 0.000 0.481 204 E N 0.919 121.159 120.200 0.068 0.000 1.932 204 E HA 0.206 4.555 4.350 -0.001 0.000 0.275 204 E C -1.296 175.372 176.600 0.114 0.000 1.159 204 E CA -0.488 55.968 56.400 0.094 0.000 0.905 204 E CB -0.011 29.792 29.700 0.171 0.000 1.059 204 E HN 0.577 nan 8.360 nan 0.000 0.400 205 L N 5.959 127.186 121.223 0.007 0.000 2.313 205 L HA 0.296 4.635 4.340 -0.001 0.000 0.282 205 L C -1.472 175.350 176.870 -0.080 0.000 1.092 205 L CA -0.136 54.710 54.840 0.011 0.000 0.831 205 L CB 0.126 42.165 42.059 -0.033 0.000 1.159 205 L HN 0.451 nan 8.230 nan 0.000 0.442 206 Y N 6.120 126.372 120.300 -0.079 0.000 2.369 206 Y HA 0.508 5.057 4.550 -0.001 0.000 0.337 206 Y C -0.253 175.647 175.900 0.001 0.000 0.961 206 Y CA -0.405 57.626 58.100 -0.115 0.000 1.186 206 Y CB 1.260 39.570 38.460 -0.251 0.000 1.139 206 Y HN 0.454 nan 8.280 nan 0.000 0.494 207 L N 3.811 125.111 121.223 0.129 0.000 2.343 207 L HA 0.861 5.201 4.340 -0.001 0.000 0.278 207 L C 0.019 176.961 176.870 0.120 0.000 0.996 207 L CA 0.001 54.904 54.840 0.105 0.000 0.831 207 L CB 1.186 43.240 42.059 -0.008 0.000 1.232 207 L HN 0.847 nan 8.230 nan 0.000 0.413 208 G N 1.890 110.760 108.800 0.116 0.000 2.474 208 G HA2 0.321 4.280 3.960 -0.001 0.000 0.234 208 G HA3 0.321 4.280 3.960 -0.001 0.000 0.234 208 G C -1.788 172.926 174.900 -0.310 0.000 1.204 208 G CA -0.209 44.745 45.100 -0.244 0.000 0.939 208 G HN 0.451 nan 8.290 nan 0.000 0.491 209 S N -0.321 114.975 115.700 -0.673 0.000 2.546 209 S HA 0.581 5.051 4.470 -0.001 0.000 0.272 209 S C -1.082 173.374 174.600 -0.241 0.000 1.140 209 S CA -0.745 57.281 58.200 -0.291 0.000 0.920 209 S CB 1.255 64.350 63.200 -0.176 0.000 1.083 209 S HN 0.578 nan 8.310 nan 0.000 0.476 210 N N 1.494 120.248 118.700 0.090 0.000 2.467 210 N HA 0.291 5.031 4.740 -0.001 0.000 0.262 210 N C -0.472 175.121 175.510 0.138 0.000 1.234 210 N CA -0.185 52.988 53.050 0.204 0.000 0.952 210 N CB 1.472 40.122 38.487 0.271 0.000 1.158 210 N HN 0.432 nan 8.380 nan 0.000 0.463 211 V N 1.419 121.410 119.914 0.128 0.000 2.716 211 V HA 0.123 4.242 4.120 -0.001 0.000 0.304 211 V C 0.220 176.355 176.094 0.068 0.000 1.053 211 V CA -0.191 62.161 62.300 0.088 0.000 0.984 211 V CB 0.627 32.491 31.823 0.068 0.000 1.021 211 V HN 0.783 nan 8.190 nan 0.000 0.467 212 Q N 2.039 121.866 119.800 0.045 0.000 2.475 212 Q HA -0.223 4.116 4.340 -0.001 0.000 0.280 212 Q C 1.145 177.120 176.000 -0.041 0.000 1.234 212 Q CA 0.999 56.807 55.803 0.009 0.000 0.873 212 Q CB -0.844 27.902 28.738 0.013 0.000 1.256 212 Q HN 0.888 nan 8.270 nan 0.000 0.475 213 E N 1.130 121.247 120.200 -0.139 0.000 2.107 213 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 213 E C 1.121 177.574 176.600 -0.245 0.000 0.982 213 E CA 1.048 57.279 56.400 -0.281 0.000 0.809 213 E CB 0.298 29.564 29.700 -0.724 0.000 0.756 213 E HN 0.449 nan 8.360 nan 0.000 0.459 214 E N 0.379 120.446 120.200 -0.222 0.000 2.338 214 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 214 E C 1.950 178.510 176.600 -0.066 0.000 1.007 214 E CA 1.053 57.374 56.400 -0.132 0.000 0.849 214 E CB 0.198 29.825 29.700 -0.121 0.000 0.774 214 E HN 0.315 nan 8.360 nan 0.000 0.506 215 V N -3.750 116.135 119.914 -0.047 0.000 3.621 215 V HA 0.526 4.645 4.120 -0.001 0.000 0.285 215 V C 1.070 177.161 176.094 -0.006 0.000 1.346 215 V CA 0.394 62.684 62.300 -0.016 0.000 1.104 215 V CB 0.471 32.291 31.823 -0.006 0.000 0.913 215 V HN 0.141 nan 8.190 nan 0.000 0.432 216 G N 0.687 109.480 108.800 -0.010 0.000 2.334 216 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.222 216 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.222 216 G C 0.050 174.974 174.900 0.040 0.000 1.077 216 G CA -0.298 44.811 45.100 0.014 0.000 0.861 216 G HN 0.824 nan 8.290 nan 0.000 0.508 217 L N -1.332 119.892 121.223 0.002 0.000 3.843 217 L HA -0.297 4.042 4.340 -0.001 0.000 0.411 217 L C 2.317 179.248 176.870 0.101 0.000 1.205 217 L CA 1.142 55.989 54.840 0.012 0.000 0.945 217 L CB -1.536 40.523 42.059 -0.000 0.000 1.929 217 L HN 0.486 nan 8.230 nan 0.000 0.934 218 R N 0.684 121.239 120.500 0.092 0.000 2.092 218 R HA -0.066 4.273 4.340 -0.001 0.000 0.231 218 R C 2.232 178.605 176.300 0.123 0.000 1.119 218 R CA 1.504 57.678 56.100 0.122 0.000 0.970 218 R CB -0.252 30.067 30.300 0.032 0.000 0.864 218 R HN 0.596 nan 8.270 nan 0.000 0.440 219 G N 1.200 110.053 108.800 0.088 0.000 2.408 219 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 219 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 219 G C 1.588 176.552 174.900 0.107 0.000 1.150 219 G CA 0.677 45.842 45.100 0.108 0.000 0.776 219 G HN 0.387 nan 8.290 nan 0.000 0.542 220 A N 0.026 122.883 122.820 0.062 0.000 2.076 220 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 220 A C 2.071 179.557 177.584 -0.163 0.000 1.160 220 A CA 1.541 53.544 52.037 -0.056 0.000 0.653 220 A CB -0.636 18.293 19.000 -0.119 0.000 0.801 220 A HN 0.495 nan 8.150 nan 0.000 0.455 221 H N -0.209 118.810 119.070 -0.085 0.000 2.357 221 H HA -0.089 4.466 4.556 -0.001 0.000 0.301 221 H C 2.499 177.753 175.328 -0.124 0.000 1.082 221 H CA 2.159 58.143 56.048 -0.106 0.000 1.342 221 H CB -0.088 29.627 29.762 -0.078 0.000 1.389 221 H HN 0.716 nan 8.280 nan 0.000 0.511 222 T N -1.631 112.940 114.554 0.029 0.000 3.010 222 T HA -0.054 4.295 4.350 -0.001 0.000 0.252 222 T C 2.376 176.977 174.700 -0.163 0.000 1.047 222 T CA 0.810 62.879 62.100 -0.052 0.000 1.140 222 T CB -0.305 68.552 68.868 -0.018 0.000 0.885 222 T HN 0.305 nan 8.240 nan 0.000 0.464 223 S N 1.959 117.597 115.700 -0.103 0.000 2.355 223 S HA -0.138 4.331 4.470 -0.001 0.000 0.222 223 S C 2.159 176.567 174.600 -0.321 0.000 1.031 223 S CA 1.516 59.596 58.200 -0.200 0.000 0.993 223 S CB -1.573 61.669 63.200 0.069 0.000 0.859 223 S HN 0.531 nan 8.310 nan 0.000 0.453 224 T N 2.057 116.467 114.554 -0.241 0.000 2.746 224 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 224 T C 1.983 176.531 174.700 -0.252 0.000 1.039 224 T CA 1.919 63.862 62.100 -0.260 0.000 1.142 224 T CB -1.057 67.603 68.868 -0.347 0.000 0.866 224 T HN 0.545 nan 8.240 nan 0.000 0.444 225 T N 1.410 115.818 114.554 -0.243 0.000 2.777 225 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 225 T C 1.966 176.498 174.700 -0.281 0.000 1.040 225 T CA 1.096 63.069 62.100 -0.212 0.000 1.141 225 T CB -0.128 68.648 68.868 -0.154 0.000 0.868 225 T HN 0.383 nan 8.240 nan 0.000 0.444 226 K N 0.031 120.156 120.400 -0.458 0.000 2.057 226 K HA 0.012 4.331 4.320 -0.001 0.000 0.206 226 K C 1.384 177.616 176.600 -0.613 0.000 1.050 226 K CA 1.239 57.148 56.287 -0.631 0.000 0.935 226 K CB -0.097 31.803 32.500 -1.000 0.000 0.715 226 K HN 0.405 nan 8.250 nan 0.000 0.439 227 F N 0.134 119.915 119.950 -0.282 0.000 2.721 227 F HA 0.119 4.645 4.527 -0.001 0.000 0.301 227 F C 0.050 175.579 175.800 -0.450 0.000 1.096 227 F CA -0.403 57.319 58.000 -0.464 0.000 1.308 227 F CB 0.363 38.884 39.000 -0.798 0.000 1.086 227 F HN 0.047 nan 8.300 nan 0.000 0.587 228 D N 1.378 121.670 120.400 -0.179 0.000 2.737 228 D HA -0.137 4.502 4.640 -0.001 0.000 0.238 228 D C -2.429 173.797 176.300 -0.124 0.000 1.157 228 D CA -0.059 53.861 54.000 -0.133 0.000 0.694 228 D CB -0.268 40.476 40.800 -0.093 0.000 1.021 228 D HN 0.109 nan 8.370 nan 0.000 0.420 229 P HA 0.134 nan 4.420 nan 0.000 0.276 229 P C 0.446 177.735 177.300 -0.019 0.000 1.244 229 P CA -0.155 62.904 63.100 -0.069 0.000 0.801 229 P CB 0.838 32.527 31.700 -0.018 0.000 1.006 230 E N -0.362 119.837 120.200 -0.001 0.000 2.250 230 E HA 0.116 4.465 4.350 -0.001 0.000 0.192 230 E C 0.014 176.631 176.600 0.028 0.000 0.986 230 E CA 0.569 56.975 56.400 0.009 0.000 0.849 230 E CB 0.429 30.126 29.700 -0.004 0.000 0.797 230 E HN 0.151 nan 8.360 nan 0.000 0.482 231 V N 0.862 120.799 119.914 0.037 0.000 2.808 231 V HA 0.321 4.440 4.120 -0.001 0.000 0.308 231 V C -1.574 174.594 176.094 0.123 0.000 1.099 231 V CA -0.849 61.482 62.300 0.053 0.000 0.920 231 V CB 2.203 34.002 31.823 -0.041 0.000 1.014 231 V HN 0.075 nan 8.190 nan 0.000 0.425 232 F N 5.765 125.704 119.950 -0.017 0.000 2.529 232 F HA 0.798 5.324 4.527 -0.001 0.000 0.320 232 F C -1.433 174.351 175.800 -0.026 0.000 1.118 232 F CA -0.729 57.260 58.000 -0.019 0.000 0.915 232 F CB 1.623 40.617 39.000 -0.011 0.000 1.161 232 F HN 0.309 nan 8.300 nan 0.000 0.445 233 L N 6.252 126.959 121.223 -0.860 0.000 2.353 233 L HA 0.594 4.933 4.340 -0.001 0.000 0.270 233 L C -0.079 176.180 176.870 -1.018 0.000 1.003 233 L CA -0.572 53.840 54.840 -0.713 0.000 0.862 233 L CB 1.026 42.861 42.059 -0.374 0.000 1.221 233 L HN 0.747 nan 8.230 nan 0.000 0.430 234 A N 3.458 125.744 122.820 -0.890 0.000 2.371 234 A HA 0.682 5.001 4.320 -0.001 0.000 0.257 234 A C -0.340 177.111 177.584 -0.221 0.000 1.089 234 A CA -0.303 51.473 52.037 -0.435 0.000 0.794 234 A CB 0.555 19.523 19.000 -0.054 0.000 1.029 234 A HN 0.395 nan 8.150 nan 0.000 0.488 235 V N 3.441 123.280 119.914 -0.126 0.000 2.380 235 V HA 0.505 4.624 4.120 -0.001 0.000 0.286 235 V C -0.881 175.225 176.094 0.021 0.000 1.015 235 V CA -0.419 61.828 62.300 -0.089 0.000 0.834 235 V CB 1.050 32.740 31.823 -0.223 0.000 1.009 235 V HN 0.962 nan 8.190 nan 0.000 0.428 236 D N 2.487 122.987 120.400 0.167 0.000 2.717 236 D HA 0.439 5.079 4.640 -0.001 0.000 0.223 236 D C -0.803 175.467 176.300 -0.050 0.000 1.240 236 D CA -0.224 53.847 54.000 0.118 0.000 0.801 236 D CB 2.361 43.216 40.800 0.091 0.000 1.556 236 D HN 0.718 nan 8.370 nan 0.000 0.462 237 C N 1.323 120.479 119.300 -0.240 0.000 2.351 237 C HA 0.982 5.441 4.460 -0.001 0.000 0.359 237 C C -0.073 174.771 174.990 -0.243 0.000 1.193 237 C CA -0.096 58.640 59.018 -0.470 0.000 2.270 237 C CB 0.738 28.024 27.740 -0.758 0.000 2.369 237 C HN 0.448 nan 8.230 nan 0.000 0.553 238 S N 1.526 117.072 115.700 -0.256 0.000 2.661 238 S HA 0.693 5.162 4.470 -0.001 0.000 0.285 238 S C -3.048 171.493 174.600 -0.098 0.000 1.138 238 S CA -0.634 57.473 58.200 -0.154 0.000 0.855 238 S CB 1.851 64.951 63.200 -0.167 0.000 1.136 238 S HN 0.722 nan 8.310 nan 0.000 0.484 239 P HA 0.263 nan 4.420 nan 0.000 0.267 239 P C -1.227 176.139 177.300 0.110 0.000 1.209 239 P CA 0.020 63.154 63.100 0.058 0.000 0.763 239 P CB 0.110 31.859 31.700 0.081 0.000 0.816 240 A N 3.590 126.434 122.820 0.041 0.000 2.409 240 A HA 0.486 4.806 4.320 -0.001 0.000 0.262 240 A C 1.459 179.109 177.584 0.110 0.000 1.113 240 A CA 0.275 52.348 52.037 0.059 0.000 0.790 240 A CB -0.107 18.877 19.000 -0.027 0.000 1.046 240 A HN 0.645 nan 8.150 nan 0.000 0.496 241 G N 1.238 110.133 108.800 0.160 0.000 3.044 241 G HA2 0.116 4.075 3.960 -0.001 0.000 0.223 241 G HA3 0.116 4.075 3.960 -0.001 0.000 0.223 241 G C 0.702 175.694 174.900 0.154 0.000 1.123 241 G CA 0.873 46.096 45.100 0.205 0.000 0.765 241 G HN 0.789 nan 8.290 nan 0.000 0.546 242 D N 1.429 121.875 120.400 0.076 0.000 2.157 242 D HA -0.204 4.435 4.640 -0.001 0.000 0.191 242 D C 2.121 178.414 176.300 -0.012 0.000 1.004 242 D CA 1.294 55.314 54.000 0.033 0.000 0.854 242 D CB -0.891 39.914 40.800 0.008 0.000 0.936 242 D HN 0.138 nan 8.370 nan 0.000 0.446 243 V N -0.849 119.000 119.914 -0.108 0.000 2.913 243 V HA -0.173 3.946 4.120 -0.001 0.000 0.260 243 V C 1.115 177.007 176.094 -0.337 0.000 1.098 243 V CA 1.202 63.349 62.300 -0.255 0.000 1.121 243 V CB -0.674 30.924 31.823 -0.375 0.000 0.714 243 V HN 0.275 nan 8.190 nan 0.000 0.487 244 Y N -0.665 119.677 120.300 0.071 0.000 2.555 244 Y HA 0.462 5.012 4.550 -0.000 0.000 0.259 244 Y C 1.713 177.644 175.900 0.052 0.000 1.179 244 Y CA 0.327 58.468 58.100 0.069 0.000 1.230 244 Y CB 0.521 39.027 38.460 0.078 0.000 1.146 244 Y HN 0.232 nan 8.280 nan 0.000 0.526 245 G N 0.536 109.418 108.800 0.137 0.000 2.160 245 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.251 245 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.251 245 G C 0.487 175.450 174.900 0.104 0.000 1.008 245 G CA 0.063 45.224 45.100 0.101 0.000 0.724 245 G HN 0.687 nan 8.290 nan 0.000 0.514 246 G N -0.924 107.954 108.800 0.131 0.000 2.491 246 G HA2 0.724 4.684 3.960 -0.001 0.000 0.327 246 G HA3 0.724 4.684 3.960 -0.001 0.000 0.327 246 G C 0.232 175.194 174.900 0.103 0.000 1.189 246 G CA 0.086 45.251 45.100 0.108 0.000 0.956 246 G HN 0.905 nan 8.290 nan 0.000 0.491 247 Q N -0.884 118.968 119.800 0.087 0.000 2.396 247 Q HA 0.514 4.853 4.340 -0.001 0.000 0.221 247 Q C 0.299 176.420 176.000 0.203 0.000 1.025 247 Q CA -0.048 55.826 55.803 0.117 0.000 0.946 247 Q CB 0.849 29.645 28.738 0.097 0.000 1.224 247 Q HN 1.789 nan 8.270 nan 0.000 0.539 248 G N 1.002 109.968 108.800 0.277 0.000 3.110 248 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.506 248 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.506 248 G C -1.077 173.910 174.900 0.144 0.000 1.077 248 G CA -0.048 45.242 45.100 0.318 0.000 0.960 248 G HN 0.670 nan 8.290 nan 0.000 0.434 249 K N 2.599 123.053 120.400 0.091 0.000 2.413 249 K HA 0.622 4.942 4.320 -0.001 0.000 0.257 249 K C 0.604 177.215 176.600 0.019 0.000 0.946 249 K CA -1.269 55.045 56.287 0.045 0.000 0.823 249 K CB 0.871 33.397 32.500 0.043 0.000 1.109 249 K HN 0.344 nan 8.250 nan 0.000 0.427 250 I N 4.012 124.584 120.570 0.003 0.000 2.821 250 I HA -0.061 4.108 4.170 -0.001 0.000 0.294 250 I C 1.345 177.466 176.117 0.007 0.000 1.210 250 I CA 2.149 63.451 61.300 0.003 0.000 1.430 250 I CB 0.568 38.561 38.000 -0.013 0.000 1.356 250 I HN 1.023 nan 8.210 nan 0.000 0.563 251 G N 4.205 113.016 108.800 0.019 0.000 2.217 251 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 251 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 251 G C 0.884 175.788 174.900 0.008 0.000 0.990 251 G CA 0.315 45.425 45.100 0.017 0.000 0.627 251 G HN 0.560 nan 8.290 nan 0.000 0.522 252 D N 1.019 121.422 120.400 0.004 0.000 2.355 252 D HA 0.453 5.092 4.640 -0.001 0.000 0.218 252 D C 1.569 177.858 176.300 -0.019 0.000 1.004 252 D CA 2.215 56.210 54.000 -0.008 0.000 0.880 252 D CB 0.205 41.008 40.800 0.004 0.000 0.911 252 D HN 1.520 nan 8.370 nan 0.000 0.528 253 G N -1.024 107.774 108.800 -0.003 0.000 2.331 253 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.479 253 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.479 253 G C -0.321 174.579 174.900 0.000 0.000 1.262 253 G CA -0.449 44.650 45.100 -0.002 0.000 1.029 253 G HN 0.022 nan 8.290 nan 0.000 0.487 254 T N 0.202 114.757 114.554 0.002 0.000 2.898 254 T HA 0.527 4.876 4.350 -0.001 0.000 0.301 254 T C 0.829 175.525 174.700 -0.006 0.000 1.049 254 T CA -0.108 61.995 62.100 0.005 0.000 1.095 254 T CB -0.085 68.811 68.868 0.046 0.000 0.976 254 T HN 0.593 nan 8.240 nan 0.000 0.539 255 L N 4.608 125.817 121.223 -0.024 0.000 2.334 255 L HA 0.451 4.790 4.340 -0.001 0.000 0.277 255 L C 0.133 177.027 176.870 0.040 0.000 1.075 255 L CA -0.920 53.906 54.840 -0.022 0.000 0.804 255 L CB 1.012 42.964 42.059 -0.177 0.000 1.174 255 L HN 0.490 nan 8.230 nan 0.000 0.438 256 I N 3.702 124.320 120.570 0.080 0.000 2.361 256 I HA 0.198 4.367 4.170 -0.001 0.000 0.282 256 I C 0.380 176.647 176.117 0.251 0.000 1.075 256 I CA -0.145 61.208 61.300 0.088 0.000 1.205 256 I CB 0.721 38.638 38.000 -0.139 0.000 1.406 256 I HN 0.660 nan 8.210 nan 0.000 0.481 257 R N 5.739 126.346 120.500 0.178 0.000 2.441 257 R HA 0.104 4.444 4.340 -0.001 0.000 0.300 257 R C 0.793 177.189 176.300 0.159 0.000 1.284 257 R CA -0.166 56.006 56.100 0.121 0.000 1.069 257 R CB 0.045 30.398 30.300 0.088 0.000 1.087 257 R HN 0.497 nan 8.270 nan 0.000 0.519 258 F N 2.688 122.795 119.950 0.263 0.000 2.416 258 F HA 0.150 4.676 4.527 -0.002 0.000 0.296 258 F C -0.119 175.841 175.800 0.265 0.000 1.099 258 F CA -0.397 57.754 58.000 0.251 0.000 1.427 258 F CB -0.153 39.007 39.000 0.266 0.000 1.079 258 F HN 0.297 nan 8.300 nan 0.000 0.536 259 Y N 1.569 121.728 120.300 -0.235 0.000 2.513 259 Y HA 0.483 5.032 4.550 -0.001 0.000 0.340 259 Y C -1.790 174.019 175.900 -0.152 0.000 1.055 259 Y CA -1.903 56.140 58.100 -0.094 0.000 1.020 259 Y CB 1.489 39.959 38.460 0.017 0.000 1.301 259 Y HN 0.244 nan 8.280 nan 0.000 0.453 260 D N 4.151 123.991 120.400 -0.933 0.000 2.596 260 D HA 0.454 5.093 4.640 -0.001 0.000 0.262 260 D C -2.790 172.877 176.300 -1.054 0.000 1.210 260 D CA -2.042 51.437 54.000 -0.869 0.000 0.873 260 D CB 2.093 42.712 40.800 -0.301 0.000 1.408 260 D HN 0.206 nan 8.370 nan 0.000 0.441 261 P HA 0.071 nan 4.420 nan 0.000 0.221 261 P C 1.057 178.270 177.300 -0.145 0.000 1.145 261 P CA 1.561 64.522 63.100 -0.231 0.000 0.795 261 P CB 0.176 31.843 31.700 -0.056 0.000 0.775 262 G N -3.318 105.401 108.800 -0.135 0.000 3.192 262 G HA2 0.014 3.973 3.960 -0.001 0.000 0.239 262 G HA3 0.014 3.973 3.960 -0.001 0.000 0.239 262 G C -0.029 174.899 174.900 0.047 0.000 1.084 262 G CA 0.251 45.344 45.100 -0.012 0.000 0.784 262 G HN 0.282 nan 8.290 nan 0.000 0.540 263 H N -0.186 118.761 119.070 -0.204 0.000 3.026 263 H HA 0.417 4.973 4.556 -0.001 0.000 0.352 263 H C -1.695 173.506 175.328 -0.213 0.000 1.090 263 H CA -0.500 55.392 56.048 -0.260 0.000 1.268 263 H CB 1.727 31.303 29.762 -0.309 0.000 1.816 263 H HN -0.122 nan 8.280 nan 0.000 0.518 264 L N 5.343 126.170 121.223 -0.660 0.000 2.296 264 L HA 0.206 4.545 4.340 -0.001 0.000 0.286 264 L C -0.020 176.557 176.870 -0.489 0.000 1.023 264 L CA -1.176 53.461 54.840 -0.338 0.000 0.812 264 L CB 1.663 43.665 42.059 -0.094 0.000 1.223 264 L HN 0.372 nan 8.230 nan 0.000 0.421 265 L N 5.109 126.302 121.223 -0.051 0.000 2.500 265 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 265 L C -0.155 176.771 176.870 0.094 0.000 1.149 265 L CA 0.481 55.391 54.840 0.118 0.000 0.897 265 L CB 0.085 42.300 42.059 0.260 0.000 1.178 265 L HN 0.386 nan 8.230 nan 0.000 0.473 266 L N 7.936 129.212 121.223 0.088 0.000 2.439 266 L HA 0.193 4.532 4.340 -0.001 0.000 0.269 266 L C -1.121 175.833 176.870 0.140 0.000 1.179 266 L CA -1.497 53.411 54.840 0.112 0.000 0.828 266 L CB 0.218 42.361 42.059 0.141 0.000 1.106 266 L HN 0.517 nan 8.230 nan 0.000 0.467 267 P HA -0.130 nan 4.420 nan 0.000 0.216 267 P C 1.407 178.786 177.300 0.132 0.000 1.150 267 P CA 1.205 64.383 63.100 0.129 0.000 0.837 267 P CB 0.214 31.985 31.700 0.118 0.000 0.786 268 G N -0.599 108.281 108.800 0.134 0.000 2.402 268 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 268 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 268 G C 1.518 176.495 174.900 0.129 0.000 1.162 268 G CA 1.082 46.247 45.100 0.109 0.000 0.777 268 G HN 0.174 nan 8.290 nan 0.000 0.539 269 M N 0.748 120.431 119.600 0.138 0.000 2.132 269 M HA 0.113 4.592 4.480 -0.001 0.000 0.263 269 M C 2.292 178.715 176.300 0.206 0.000 1.065 269 M CA 1.668 57.069 55.300 0.168 0.000 1.122 269 M CB -0.383 32.312 32.600 0.158 0.000 1.365 269 M HN 0.225 nan 8.290 nan 0.000 0.411 270 K N -0.372 120.133 120.400 0.175 0.000 2.063 270 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 270 K C 1.480 178.160 176.600 0.133 0.000 1.048 270 K CA 1.989 58.372 56.287 0.159 0.000 0.928 270 K CB -0.300 32.297 32.500 0.162 0.000 0.713 270 K HN 0.329 nan 8.250 nan 0.000 0.442 271 D N 0.188 120.671 120.400 0.138 0.000 2.092 271 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 271 D C 1.650 178.028 176.300 0.131 0.000 0.994 271 D CA 1.037 55.107 54.000 0.117 0.000 0.828 271 D CB -0.395 40.473 40.800 0.113 0.000 0.963 271 D HN 0.193 nan 8.370 nan 0.000 0.450 272 F N 1.259 121.226 119.950 0.029 0.000 2.095 272 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 272 F C 2.201 178.023 175.800 0.037 0.000 1.104 272 F CA 1.183 59.194 58.000 0.019 0.000 1.232 272 F CB -0.418 38.583 39.000 0.002 0.000 0.987 272 F HN -0.092 nan 8.300 nan 0.000 0.475 273 L N -0.349 120.917 121.223 0.071 0.000 1.989 273 L HA -0.284 4.055 4.340 -0.001 0.000 0.211 273 L C 2.567 179.428 176.870 -0.015 0.000 1.071 273 L CA 1.625 56.505 54.840 0.066 0.000 0.749 273 L CB -0.928 41.226 42.059 0.158 0.000 0.890 273 L HN 0.219 nan 8.230 nan 0.000 0.431 274 L N -1.113 120.053 121.223 -0.094 0.000 2.027 274 L HA -0.200 4.139 4.340 -0.001 0.000 0.206 274 L C 2.658 179.456 176.870 -0.121 0.000 1.074 274 L CA 1.488 56.212 54.840 -0.192 0.000 0.745 274 L CB -0.777 41.224 42.059 -0.097 0.000 0.898 274 L HN 0.274 nan 8.230 nan 0.000 0.433 275 T N -0.937 113.567 114.554 -0.083 0.000 2.665 275 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 275 T C 1.862 176.491 174.700 -0.118 0.000 1.035 275 T CA 2.107 64.160 62.100 -0.079 0.000 1.151 275 T CB -0.290 68.542 68.868 -0.059 0.000 0.862 275 T HN 0.378 nan 8.240 nan 0.000 0.438 276 T N 1.977 116.401 114.554 -0.217 0.000 2.643 276 T HA -0.034 4.315 4.350 -0.001 0.000 0.264 276 T C 2.389 177.093 174.700 0.007 0.000 1.045 276 T CA 1.270 63.257 62.100 -0.187 0.000 1.155 276 T CB -0.774 67.839 68.868 -0.426 0.000 0.863 276 T HN 0.425 nan 8.240 nan 0.000 0.420 277 A N 1.362 124.229 122.820 0.077 0.000 1.903 277 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 277 A C 2.201 179.752 177.584 -0.056 0.000 1.191 277 A CA 2.321 54.263 52.037 -0.158 0.000 0.638 277 A CB -0.730 17.875 19.000 -0.657 0.000 0.823 277 A HN 0.490 nan 8.150 nan 0.000 0.451 278 E N -0.422 119.761 120.200 -0.029 0.000 2.152 278 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 278 E C 1.909 178.514 176.600 0.009 0.000 0.983 278 E CA 1.232 57.647 56.400 0.025 0.000 0.818 278 E CB -0.140 29.583 29.700 0.037 0.000 0.758 278 E HN 0.739 nan 8.360 nan 0.000 0.467 279 E N -0.943 119.253 120.200 -0.007 0.000 2.285 279 E HA 0.013 4.362 4.350 -0.001 0.000 0.194 279 E C 1.046 177.648 176.600 0.003 0.000 0.997 279 E CA 0.692 57.089 56.400 -0.005 0.000 0.845 279 E CB 0.198 29.888 29.700 -0.017 0.000 0.782 279 E HN 0.226 nan 8.360 nan 0.000 0.491 280 A N 0.093 122.920 122.820 0.010 0.000 2.423 280 A HA 0.374 4.693 4.320 -0.001 0.000 0.246 280 A C 1.383 178.978 177.584 0.019 0.000 1.278 280 A CA 0.451 52.501 52.037 0.023 0.000 0.903 280 A CB -0.039 18.991 19.000 0.051 0.000 0.997 280 A HN 0.232 nan 8.150 nan 0.000 0.510 281 G N 0.222 109.027 108.800 0.009 0.000 2.225 281 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.267 281 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.267 281 G C 0.045 174.941 174.900 -0.006 0.000 1.024 281 G CA 0.348 45.450 45.100 0.002 0.000 0.784 281 G HN 0.367 nan 8.290 nan 0.000 0.507 282 I N 0.061 120.620 120.570 -0.018 0.000 2.496 282 I HA 0.222 4.392 4.170 -0.001 0.000 0.285 282 I C 0.889 176.984 176.117 -0.036 0.000 1.080 282 I CA -0.450 60.817 61.300 -0.055 0.000 1.404 282 I CB 1.156 39.035 38.000 -0.202 0.000 1.403 282 I HN 0.173 nan 8.210 nan 0.000 0.539 283 K N 7.278 127.644 120.400 -0.057 0.000 2.297 283 K HA 0.319 4.638 4.320 -0.001 0.000 0.286 283 K C -1.221 175.334 176.600 -0.075 0.000 1.053 283 K CA -0.236 55.989 56.287 -0.103 0.000 0.940 283 K CB 0.631 33.085 32.500 -0.077 0.000 1.019 283 K HN 0.537 nan 8.250 nan 0.000 0.475 284 Y N 0.295 120.483 120.300 -0.186 0.000 2.597 284 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 284 Y C -1.734 174.078 175.900 -0.147 0.000 1.097 284 Y CA -1.211 56.759 58.100 -0.217 0.000 1.037 284 Y CB 1.123 39.363 38.460 -0.366 0.000 1.305 284 Y HN 0.548 nan 8.280 nan 0.000 0.463 285 Q N 1.081 120.934 119.800 0.088 0.000 2.347 285 Q HA 0.478 4.818 4.340 -0.001 0.000 0.271 285 Q C -1.864 174.267 176.000 0.219 0.000 1.064 285 Q CA -1.048 54.822 55.803 0.111 0.000 0.800 285 Q CB 2.355 31.157 28.738 0.106 0.000 1.304 285 Q HN 0.756 nan 8.270 nan 0.000 0.438 286 Y N 1.288 121.787 120.300 0.331 0.000 2.578 286 Y HA 0.157 4.706 4.550 -0.002 0.000 0.339 286 Y C -0.691 175.496 175.900 0.478 0.000 1.231 286 Y CA 0.600 58.965 58.100 0.442 0.000 1.461 286 Y CB 0.501 39.205 38.460 0.406 0.000 1.323 286 Y HN 0.641 nan 8.280 nan 0.000 0.590 287 Y N 2.266 122.832 120.300 0.443 0.000 2.323 287 Y HA 0.317 4.866 4.550 -0.002 0.000 0.322 287 Y C -1.219 174.479 175.900 -0.337 0.000 1.133 287 Y CA -1.617 56.544 58.100 0.102 0.000 1.093 287 Y CB 0.920 39.401 38.460 0.035 0.000 1.203 287 Y HN 0.777 nan 8.280 nan 0.000 0.427 288 C N 6.163 125.072 119.300 -0.651 0.000 2.256 288 C HA 0.782 5.241 4.460 -0.001 0.000 0.333 288 C C 0.976 175.598 174.990 -0.613 0.000 1.183 288 C CA 0.063 58.659 59.018 -0.703 0.000 1.692 288 C CB -1.583 26.029 27.740 -0.214 0.000 2.274 288 C HN 1.075 nan 8.230 nan 0.000 0.509 289 G N 4.776 113.343 108.800 -0.388 0.000 2.432 289 G HA2 0.314 4.273 3.960 -0.001 0.000 0.257 289 G HA3 0.314 4.273 3.960 -0.001 0.000 0.257 289 G C 0.350 175.180 174.900 -0.116 0.000 1.238 289 G CA -0.328 44.644 45.100 -0.212 0.000 0.838 289 G HN 0.888 nan 8.290 nan 0.000 0.547 290 K N 0.615 120.971 120.400 -0.074 0.000 2.354 290 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 290 K C 1.239 177.826 176.600 -0.022 0.000 1.038 290 K CA 0.364 56.636 56.287 -0.026 0.000 1.052 290 K CB 0.934 33.421 32.500 -0.022 0.000 0.861 290 K HN 0.557 nan 8.250 nan 0.000 0.535 291 G N -0.623 108.161 108.800 -0.026 0.000 2.788 291 G HA2 0.584 4.543 3.960 -0.001 0.000 0.293 291 G HA3 0.584 4.543 3.960 -0.001 0.000 0.293 291 G C -0.730 174.149 174.900 -0.035 0.000 1.305 291 G CA -0.799 44.284 45.100 -0.028 0.000 1.005 291 G HN 0.112 nan 8.290 nan 0.000 0.496 292 G N -1.329 107.455 108.800 -0.027 0.000 2.461 292 G HA2 0.676 4.635 3.960 -0.001 0.000 0.329 292 G HA3 0.676 4.635 3.960 -0.001 0.000 0.329 292 G C -0.141 174.749 174.900 -0.017 0.000 1.170 292 G CA 0.277 45.361 45.100 -0.027 0.000 0.935 292 G HN 1.161 nan 8.290 nan 0.000 0.492 293 T N -2.539 112.005 114.554 -0.018 0.000 2.841 293 T HA 0.334 4.684 4.350 -0.001 0.000 0.296 293 T C 0.285 174.994 174.700 0.015 0.000 1.166 293 T CA -0.507 61.594 62.100 0.002 0.000 1.007 293 T CB 1.916 70.787 68.868 0.004 0.000 1.253 293 T HN 0.217 nan 8.240 nan 0.000 0.511 294 D N 0.760 121.200 120.400 0.066 0.000 2.220 294 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 294 D C 2.235 178.574 176.300 0.065 0.000 1.001 294 D CA 1.929 55.983 54.000 0.090 0.000 0.875 294 D CB -0.574 40.371 40.800 0.242 0.000 0.921 294 D HN 0.787 nan 8.370 nan 0.000 0.454 295 A N 0.469 123.373 122.820 0.140 0.000 2.024 295 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 295 A C 2.399 179.992 177.584 0.016 0.000 1.164 295 A CA 2.015 54.086 52.037 0.057 0.000 0.643 295 A CB -0.903 17.934 19.000 -0.272 0.000 0.806 295 A HN 0.325 nan 8.150 nan 0.000 0.451 296 G N -0.758 108.059 108.800 0.028 0.000 2.422 296 G HA2 0.042 4.001 3.960 -0.001 0.000 0.218 296 G HA3 0.042 4.001 3.960 -0.001 0.000 0.218 296 G C 1.641 176.639 174.900 0.163 0.000 1.146 296 G CA 1.336 46.536 45.100 0.166 0.000 0.769 296 G HN 0.760 nan 8.290 nan 0.000 0.547 297 A N 0.929 123.710 122.820 -0.065 0.000 1.878 297 A HA 0.520 4.839 4.320 -0.001 0.000 0.213 297 A C 2.780 180.139 177.584 -0.376 0.000 1.192 297 A CA 1.701 53.524 52.037 -0.356 0.000 0.619 297 A CB -0.742 17.882 19.000 -0.627 0.000 0.837 297 A HN 0.668 nan 8.150 nan 0.000 0.446 298 A N 0.463 123.069 122.820 -0.356 0.000 1.908 298 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 298 A C 2.048 179.469 177.584 -0.272 0.000 1.181 298 A CA 1.861 53.586 52.037 -0.520 0.000 0.627 298 A CB -1.035 17.225 19.000 -1.234 0.000 0.818 298 A HN 0.864 nan 8.150 nan 0.000 0.445 299 H N -0.334 118.623 119.070 -0.187 0.000 2.491 299 H HA 0.081 4.637 4.556 -0.001 0.000 0.290 299 H C 1.360 176.657 175.328 -0.052 0.000 1.050 299 H CA 1.307 57.332 56.048 -0.038 0.000 1.309 299 H CB -0.595 29.250 29.762 0.138 0.000 1.392 299 H HN 0.452 nan 8.280 nan 0.000 0.554 300 L N 0.506 121.428 121.223 -0.501 0.000 2.591 300 L HA 0.127 4.467 4.340 -0.001 0.000 0.228 300 L C 0.458 177.194 176.870 -0.223 0.000 1.133 300 L CA 0.072 54.663 54.840 -0.416 0.000 0.880 300 L CB -0.020 41.805 42.059 -0.389 0.000 1.033 300 L HN -0.010 nan 8.230 nan 0.000 0.450 301 K N 0.985 121.265 120.400 -0.199 0.000 2.098 301 K HA 0.316 4.636 4.320 -0.001 0.000 0.261 301 K C 0.190 176.722 176.600 -0.114 0.000 0.987 301 K CA -0.416 55.782 56.287 -0.149 0.000 0.916 301 K CB 1.355 33.747 32.500 -0.180 0.000 1.039 301 K HN 0.094 nan 8.250 nan 0.000 0.455 302 N N -0.072 118.572 118.700 -0.094 0.000 1.170 302 N HA -0.309 4.430 4.740 -0.001 0.000 0.121 302 N C 1.025 176.498 175.510 -0.062 0.000 0.786 302 N CA 1.453 54.458 53.050 -0.076 0.000 0.876 302 N CB -1.212 37.228 38.487 -0.079 0.000 1.094 302 N HN 0.798 nan 8.380 nan 0.000 0.586 303 G N -0.007 108.764 108.800 -0.047 0.000 2.920 303 G HA2 0.450 4.409 3.960 -0.001 0.000 0.208 303 G HA3 0.450 4.409 3.960 -0.001 0.000 0.208 303 G C 0.468 175.351 174.900 -0.028 0.000 1.159 303 G CA 0.874 45.954 45.100 -0.033 0.000 0.784 303 G HN 1.184 nan 8.290 nan 0.000 0.535 304 G N -1.597 107.180 108.800 -0.038 0.000 3.069 304 G HA2 0.182 4.142 3.960 -0.001 0.000 0.686 304 G HA3 0.182 4.142 3.960 -0.001 0.000 0.686 304 G C -0.983 173.932 174.900 0.025 0.000 1.161 304 G CA -0.468 44.620 45.100 -0.020 0.000 0.804 304 G HN 0.867 nan 8.290 nan 0.000 0.608 305 V N 4.193 124.140 119.914 0.056 0.000 2.516 305 V HA 0.396 4.515 4.120 -0.001 0.000 0.271 305 V C -2.036 174.171 176.094 0.189 0.000 0.992 305 V CA -1.323 61.033 62.300 0.093 0.000 0.857 305 V CB 1.911 33.756 31.823 0.037 0.000 1.047 305 V HN 0.678 nan 8.190 nan 0.000 0.455 306 P HA 0.178 nan 4.420 nan 0.000 0.263 306 P C -0.143 177.299 177.300 0.237 0.000 1.175 306 P CA 0.841 64.073 63.100 0.219 0.000 0.761 306 P CB 0.533 32.332 31.700 0.164 0.000 0.794 307 S N 0.826 116.704 115.700 0.298 0.000 2.651 307 S HA 0.823 5.292 4.470 -0.001 0.000 0.279 307 S C -0.448 174.221 174.600 0.115 0.000 1.148 307 S CA -0.575 57.767 58.200 0.237 0.000 0.837 307 S CB 2.087 65.477 63.200 0.316 0.000 1.138 307 S HN 0.553 nan 8.310 nan 0.000 0.478 308 T N -0.785 113.745 114.554 -0.040 0.000 2.645 308 T HA 0.672 5.022 4.350 -0.001 0.000 0.300 308 T C -1.394 173.205 174.700 -0.169 0.000 1.210 308 T CA -0.791 61.244 62.100 -0.109 0.000 1.034 308 T CB 1.266 70.142 68.868 0.014 0.000 1.537 308 T HN 0.466 nan 8.240 nan 0.000 0.492 309 T N 1.907 116.392 114.554 -0.114 0.000 2.847 309 T HA 0.474 4.823 4.350 -0.001 0.000 0.291 309 T C -0.566 174.105 174.700 -0.047 0.000 0.998 309 T CA -0.595 61.446 62.100 -0.099 0.000 0.967 309 T CB 0.492 69.316 68.868 -0.074 0.000 0.954 309 T HN 0.467 nan 8.240 nan 0.000 0.441 310 I N 4.047 124.580 120.570 -0.062 0.000 2.406 310 I HA 0.409 4.579 4.170 -0.001 0.000 0.293 310 I C 1.031 177.189 176.117 0.068 0.000 1.101 310 I CA -0.043 61.257 61.300 -0.000 0.000 1.334 310 I CB -0.235 37.709 38.000 -0.093 0.000 1.421 310 I HN 0.740 nan 8.210 nan 0.000 0.513 311 G N 4.919 113.747 108.800 0.046 0.000 2.685 311 G HA2 0.749 4.709 3.960 -0.001 0.000 0.298 311 G HA3 0.749 4.709 3.960 -0.001 0.000 0.298 311 G C -1.419 173.380 174.900 -0.167 0.000 1.277 311 G CA -0.511 44.543 45.100 -0.077 0.000 0.986 311 G HN 0.296 nan 8.290 nan 0.000 0.487 312 V N -0.718 118.959 119.914 -0.395 0.000 3.000 312 V HA 0.428 4.547 4.120 -0.001 0.000 0.300 312 V C -0.098 175.767 176.094 -0.381 0.000 1.251 312 V CA -0.894 61.190 62.300 -0.359 0.000 0.972 312 V CB 1.645 33.185 31.823 -0.471 0.000 1.065 312 V HN 1.327 nan 8.190 nan 0.000 0.431 313 C N 3.096 122.242 119.300 -0.257 0.000 2.351 313 C HA 1.032 5.491 4.460 -0.001 0.000 0.359 313 C C 0.192 175.150 174.990 -0.052 0.000 1.193 313 C CA -0.165 58.723 59.018 -0.216 0.000 2.270 313 C CB 0.554 28.158 27.740 -0.228 0.000 2.369 313 C HN 1.539 nan 8.230 nan 0.000 0.553 314 A N 2.244 125.054 122.820 -0.017 0.000 2.520 314 A HA 0.770 5.090 4.320 -0.001 0.000 0.298 314 A C -0.625 176.947 177.584 -0.020 0.000 1.051 314 A CA -0.760 51.323 52.037 0.076 0.000 0.690 314 A CB 0.936 20.073 19.000 0.228 0.000 1.281 314 A HN 0.934 nan 8.150 nan 0.000 0.402 315 R N 0.848 121.262 120.500 -0.143 0.000 2.438 315 R HA 0.433 4.772 4.340 -0.001 0.000 0.287 315 R C -1.075 174.987 176.300 -0.397 0.000 1.077 315 R CA -0.073 55.708 56.100 -0.533 0.000 1.034 315 R CB 0.035 29.679 30.300 -1.094 0.000 0.993 315 R HN 0.768 nan 8.270 nan 0.000 0.459 316 Y N -0.910 119.498 120.300 0.180 0.000 3.178 316 Y HA -0.207 4.342 4.550 -0.002 0.000 0.200 316 Y C -0.115 175.876 175.900 0.151 0.000 1.427 316 Y CA -0.599 57.607 58.100 0.176 0.000 1.250 316 Y CB -2.498 36.071 38.460 0.181 0.000 1.421 316 Y HN 0.494 nan 8.280 nan 0.000 0.506 317 I N 1.237 121.913 120.570 0.176 0.000 2.938 317 I HA 0.101 4.270 4.170 -0.001 0.000 0.285 317 I C 1.545 177.743 176.117 0.135 0.000 1.182 317 I CA 0.237 61.609 61.300 0.120 0.000 1.388 317 I CB 0.044 38.043 38.000 -0.001 0.000 1.390 317 I HN 0.525 nan 8.210 nan 0.000 0.600 318 H N 2.103 121.109 119.070 -0.106 0.000 2.819 318 H HA -0.136 4.419 4.556 -0.001 0.000 0.323 318 H C -0.158 174.949 175.328 -0.369 0.000 1.243 318 H CA 0.332 56.159 56.048 -0.370 0.000 1.163 318 H CB -1.103 28.419 29.762 -0.400 0.000 1.493 318 H HN 0.659 nan 8.280 nan 0.000 0.434 319 S N -1.576 114.120 115.700 -0.008 0.000 2.727 319 S HA 0.275 4.744 4.470 -0.001 0.000 0.278 319 S C 0.566 175.329 174.600 0.271 0.000 1.186 319 S CA -0.946 57.410 58.200 0.258 0.000 0.836 319 S CB 1.458 64.866 63.200 0.348 0.000 1.186 319 S HN 0.369 nan 8.310 nan 0.000 0.499 320 H N 0.368 119.615 119.070 0.296 0.000 2.535 320 H HA 0.216 4.771 4.556 -0.001 0.000 0.273 320 H C -0.111 175.320 175.328 0.172 0.000 0.983 320 H CA 0.533 56.706 56.048 0.209 0.000 1.238 320 H CB 0.269 30.111 29.762 0.133 0.000 1.412 320 H HN 0.378 nan 8.280 nan 0.000 0.562 321 Q N 1.492 121.473 119.800 0.303 0.000 2.907 321 Q HA 0.248 4.587 4.340 -0.001 0.000 0.262 321 Q C -0.544 175.646 176.000 0.318 0.000 0.997 321 Q CA -0.166 55.781 55.803 0.240 0.000 0.797 321 Q CB 1.279 30.109 28.738 0.152 0.000 1.228 321 Q HN 0.053 nan 8.270 nan 0.000 0.466 322 T N 1.695 116.447 114.554 0.329 0.000 2.837 322 T HA 0.557 4.907 4.350 -0.001 0.000 0.285 322 T C -0.173 174.730 174.700 0.339 0.000 0.984 322 T CA -0.361 61.971 62.100 0.388 0.000 1.049 322 T CB 1.068 70.168 68.868 0.388 0.000 0.947 322 T HN 0.335 nan 8.240 nan 0.000 0.472 323 L N 5.154 126.536 121.223 0.265 0.000 2.333 323 L HA 0.686 5.025 4.340 -0.001 0.000 0.280 323 L C -1.388 175.517 176.870 0.059 0.000 1.004 323 L CA -0.777 54.094 54.840 0.052 0.000 0.820 323 L CB 0.577 42.683 42.059 0.079 0.000 1.247 323 L HN 0.803 nan 8.230 nan 0.000 0.416 324 Y N 2.984 123.199 120.300 -0.141 0.000 2.609 324 Y HA 0.841 5.390 4.550 -0.001 0.000 0.336 324 Y C -0.857 174.945 175.900 -0.163 0.000 1.129 324 Y CA -1.336 56.667 58.100 -0.161 0.000 1.040 324 Y CB 1.166 39.468 38.460 -0.262 0.000 1.310 324 Y HN 0.528 nan 8.280 nan 0.000 0.460 325 A N 3.158 126.030 122.820 0.086 0.000 2.274 325 A HA 0.480 4.800 4.320 -0.001 0.000 0.309 325 A C 0.502 178.168 177.584 0.137 0.000 1.226 325 A CA -0.892 51.170 52.037 0.042 0.000 0.853 325 A CB 0.591 19.622 19.000 0.053 0.000 1.146 325 A HN 1.050 nan 8.150 nan 0.000 0.518 326 M N 0.771 120.408 119.600 0.062 0.000 2.229 326 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 326 M C 1.484 177.912 176.300 0.212 0.000 1.063 326 M CA 1.381 56.756 55.300 0.124 0.000 1.114 326 M CB -0.185 32.431 32.600 0.028 0.000 1.387 326 M HN 0.930 nan 8.290 nan 0.000 0.420 327 D N 0.695 121.179 120.400 0.140 0.000 2.149 327 D HA -0.202 4.437 4.640 -0.001 0.000 0.198 327 D C 1.294 177.702 176.300 0.179 0.000 0.990 327 D CA 1.405 55.486 54.000 0.136 0.000 0.839 327 D CB -0.007 40.838 40.800 0.075 0.000 0.948 327 D HN 0.312 nan 8.370 nan 0.000 0.460 328 D N -0.329 120.191 120.400 0.200 0.000 2.117 328 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 328 D C 1.844 178.320 176.300 0.292 0.000 0.982 328 D CA 0.337 54.456 54.000 0.199 0.000 0.828 328 D CB -0.647 40.255 40.800 0.170 0.000 0.967 328 D HN 0.277 nan 8.370 nan 0.000 0.464 329 F N 1.430 121.555 119.950 0.292 0.000 2.091 329 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 329 F C 2.119 178.062 175.800 0.238 0.000 1.103 329 F CA 1.322 59.550 58.000 0.380 0.000 1.228 329 F CB -0.175 39.109 39.000 0.474 0.000 0.984 329 F HN -0.092 nan 8.300 nan 0.000 0.477 330 L N -0.107 121.381 121.223 0.443 0.000 2.083 330 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 330 L C 2.503 179.446 176.870 0.121 0.000 1.083 330 L CA 1.204 56.207 54.840 0.271 0.000 0.752 330 L CB -0.779 41.426 42.059 0.242 0.000 0.899 330 L HN 0.155 nan 8.230 nan 0.000 0.433 331 E N 0.307 120.576 120.200 0.115 0.000 2.072 331 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 331 E C 2.318 178.969 176.600 0.085 0.000 0.985 331 E CA 1.286 57.732 56.400 0.077 0.000 0.801 331 E CB -0.105 29.628 29.700 0.055 0.000 0.750 331 E HN 0.456 nan 8.360 nan 0.000 0.452 332 A N 1.345 124.211 122.820 0.076 0.000 1.877 332 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 332 A C 2.214 179.780 177.584 -0.029 0.000 1.186 332 A CA 1.939 54.025 52.037 0.081 0.000 0.620 332 A CB -0.519 18.551 19.000 0.116 0.000 0.822 332 A HN 0.154 nan 8.150 nan 0.000 0.443 333 Q N -0.005 119.678 119.800 -0.195 0.000 2.050 333 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 333 Q C 2.035 177.993 176.000 -0.071 0.000 0.980 333 Q CA 2.395 58.056 55.803 -0.236 0.000 0.840 333 Q CB -0.664 27.884 28.738 -0.317 0.000 0.898 333 Q HN 0.542 nan 8.270 nan 0.000 0.424 334 A N -0.424 122.400 122.820 0.007 0.000 1.902 334 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 334 A C 2.122 179.767 177.584 0.101 0.000 1.181 334 A CA 1.338 53.403 52.037 0.048 0.000 0.623 334 A CB -1.062 17.976 19.000 0.063 0.000 0.818 334 A HN 0.609 nan 8.150 nan 0.000 0.443 335 F N -0.127 119.785 119.950 -0.063 0.000 2.134 335 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 335 F C 2.066 177.816 175.800 -0.082 0.000 1.097 335 F CA 1.160 59.117 58.000 -0.073 0.000 1.264 335 F CB 0.004 38.964 39.000 -0.067 0.000 1.001 335 F HN 0.183 nan 8.300 nan 0.000 0.479 336 L N 0.224 121.360 121.223 -0.145 0.000 2.017 336 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 336 L C 2.396 179.161 176.870 -0.175 0.000 1.073 336 L CA 1.682 56.377 54.840 -0.242 0.000 0.745 336 L CB -0.596 41.343 42.059 -0.201 0.000 0.894 336 L HN 0.288 nan 8.230 nan 0.000 0.432 337 Q N -0.661 119.075 119.800 -0.106 0.000 2.061 337 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 337 Q C 2.246 178.211 176.000 -0.059 0.000 0.984 337 Q CA 1.873 57.634 55.803 -0.071 0.000 0.846 337 Q CB -0.279 28.433 28.738 -0.042 0.000 0.902 337 Q HN 0.628 nan 8.270 nan 0.000 0.421 338 A N 0.689 123.480 122.820 -0.049 0.000 1.940 338 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 338 A C 2.048 179.582 177.584 -0.084 0.000 1.176 338 A CA 1.180 53.194 52.037 -0.039 0.000 0.631 338 A CB -0.611 18.399 19.000 0.016 0.000 0.814 338 A HN 0.276 nan 8.150 nan 0.000 0.446 339 L N -0.243 120.876 121.223 -0.173 0.000 2.023 339 L HA -0.135 4.205 4.340 -0.001 0.000 0.205 339 L C 2.724 179.635 176.870 0.069 0.000 1.073 339 L CA 1.485 56.261 54.840 -0.106 0.000 0.745 339 L CB -0.732 41.164 42.059 -0.272 0.000 0.900 339 L HN 0.427 nan 8.230 nan 0.000 0.435 340 V N -2.502 117.397 119.914 -0.025 0.000 2.490 340 V HA -0.224 3.895 4.120 -0.001 0.000 0.250 340 V C 2.273 178.375 176.094 0.015 0.000 1.061 340 V CA 1.524 63.819 62.300 -0.010 0.000 1.064 340 V CB -0.774 31.020 31.823 -0.048 0.000 0.670 340 V HN 0.359 nan 8.190 nan 0.000 0.461 341 K N 0.327 120.733 120.400 0.011 0.000 2.211 341 K HA -0.057 4.262 4.320 -0.001 0.000 0.203 341 K C 2.173 178.804 176.600 0.051 0.000 1.050 341 K CA 1.519 57.818 56.287 0.019 0.000 0.945 341 K CB -0.149 32.355 32.500 0.006 0.000 0.732 341 K HN 0.457 nan 8.250 nan 0.000 0.451 342 K N 0.242 120.706 120.400 0.106 0.000 2.358 342 K HA 0.177 4.497 4.320 -0.001 0.000 0.197 342 K C -0.426 176.315 176.600 0.234 0.000 1.025 342 K CA -0.138 56.254 56.287 0.176 0.000 1.104 342 K CB 0.480 33.086 32.500 0.176 0.000 0.855 342 K HN -0.016 nan 8.250 nan 0.000 0.531 343 L N 2.910 124.219 121.223 0.142 0.000 2.283 343 L HA 0.139 4.479 4.340 -0.001 0.000 0.287 343 L C -0.571 176.278 176.870 -0.036 0.000 1.073 343 L CA -0.276 54.542 54.840 -0.037 0.000 0.822 343 L CB 0.376 42.383 42.059 -0.086 0.000 1.186 343 L HN 0.255 nan 8.230 nan 0.000 0.436 344 D N 1.089 121.455 120.400 -0.057 0.000 2.812 344 D HA 0.207 4.846 4.640 -0.001 0.000 0.318 344 D C 0.652 176.922 176.300 -0.051 0.000 1.234 344 D CA -0.854 53.126 54.000 -0.034 0.000 0.989 344 D CB 0.600 41.397 40.800 -0.005 0.000 1.442 344 D HN -0.055 nan 8.370 nan 0.000 0.537 345 R N 0.252 120.734 120.500 -0.030 0.000 2.103 345 R HA -0.091 4.248 4.340 -0.001 0.000 0.242 345 R C 1.705 177.980 176.300 -0.041 0.000 1.142 345 R CA 2.411 58.492 56.100 -0.032 0.000 0.960 345 R CB -1.103 29.187 30.300 -0.016 0.000 0.858 345 R HN 0.453 nan 8.270 nan 0.000 0.439 346 S N -0.700 114.982 115.700 -0.031 0.000 2.356 346 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 346 S C 1.928 176.498 174.600 -0.050 0.000 1.032 346 S CA 1.812 59.994 58.200 -0.030 0.000 1.005 346 S CB -0.700 62.493 63.200 -0.012 0.000 0.867 346 S HN 0.734 nan 8.310 nan 0.000 0.449 347 T N 0.974 115.489 114.554 -0.064 0.000 2.812 347 T HA -0.009 4.340 4.350 -0.001 0.000 0.264 347 T C 2.012 176.571 174.700 -0.236 0.000 1.042 347 T CA 1.118 63.147 62.100 -0.118 0.000 1.140 347 T CB -0.900 67.905 68.868 -0.105 0.000 0.870 347 T HN 0.349 nan 8.240 nan 0.000 0.445 348 V N 0.784 120.563 119.914 -0.225 0.000 2.667 348 V HA -0.044 4.075 4.120 -0.001 0.000 0.252 348 V C 1.958 177.965 176.094 -0.145 0.000 1.065 348 V CA 1.971 64.145 62.300 -0.211 0.000 1.083 348 V CB -0.908 30.816 31.823 -0.164 0.000 0.692 348 V HN 0.167 nan 8.190 nan 0.000 0.468 349 D N 0.335 120.670 120.400 -0.108 0.000 2.144 349 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 349 D C 2.038 178.285 176.300 -0.090 0.000 0.978 349 D CA 1.619 55.569 54.000 -0.085 0.000 0.833 349 D CB -0.205 40.565 40.800 -0.050 0.000 0.961 349 D HN 0.489 nan 8.370 nan 0.000 0.470 350 L N 0.119 121.289 121.223 -0.088 0.000 2.109 350 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 350 L C 2.120 178.949 176.870 -0.068 0.000 1.086 350 L CA 0.673 55.470 54.840 -0.072 0.000 0.760 350 L CB -0.078 41.948 42.059 -0.055 0.000 0.910 350 L HN 0.034 nan 8.230 nan 0.000 0.437 351 I N 0.045 120.548 120.570 -0.110 0.000 2.208 351 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 351 I C 1.610 177.615 176.117 -0.187 0.000 1.097 351 I CA 1.518 62.757 61.300 -0.101 0.000 1.363 351 I CB -0.087 37.831 38.000 -0.137 0.000 1.051 351 I HN 0.110 nan 8.210 nan 0.000 0.413 352 K N -0.242 119.980 120.400 -0.297 0.000 2.596 352 K HA 0.019 4.338 4.320 -0.001 0.000 0.211 352 K C -0.072 175.975 176.600 -0.922 0.000 1.046 352 K CA -0.141 55.722 56.287 -0.705 0.000 1.202 352 K CB -0.317 31.968 32.500 -0.359 0.000 0.925 352 K HN 0.195 nan 8.250 nan 0.000 0.486 353 H N 0.738 119.450 119.070 -0.597 0.000 3.232 353 H HA 0.031 4.586 4.556 -0.001 0.000 0.254 353 H C -0.866 174.302 175.328 -0.266 0.000 1.213 353 H CA 0.135 55.978 56.048 -0.342 0.000 1.503 353 H CB -0.198 29.475 29.762 -0.149 0.000 1.563 353 H HN -0.024 nan 8.280 nan 0.000 0.490 354 Y N 0.000 120.132 120.300 -0.280 0.000 2.660 354 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 354 Y CA 0.000 57.965 58.100 -0.224 0.000 1.940 354 Y CB 0.000 38.401 38.460 -0.098 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758