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 2x1h_1_A DATA FIRST_RESID 22 DATA SEQUENCE SMMQKLVVTR LSPNFREAVT LSRDCPVPLP GDGDLLVRNR FVGVNASDIN DATA SEQUENCE YSAGRYDPSV KPPFDIGFEG IGEVVALGLS ASARYTVGQA VAYMAPGSFA DATA SEQUENCE EYTVVPASIA TPVPSVKPEY LTLLVSGTTA YISLKELGGL SEGKKVLVTA DATA SEQUENCE AAGGTGQFAM QLSKKAKCHV IGTCSSDEKS AFLKSLGCDR PINYKTEPVG DATA SEQUENCE TVLKQEYPEG VDVVYESVGG AMFDLAVDAL ATKGRLIVIG FISGYQTPTG DATA SEQUENCE LSPVKAGTLP AKLLKKSASV QGFFLNHYLS KYQAAMSHLL EMCVSGDLVC DATA SEQUENCE EVDLGDLSPE GRFTGLESIF RAVNYMYMGK NTGKIVVELP 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.559 174.600 -0.068 0.000 1.055 22 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 22 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 23 M N 2.429 122.009 119.600 -0.034 0.000 2.761 23 M HA 0.979 5.468 4.480 0.015 0.000 0.305 23 M C -0.345 175.974 176.300 0.032 0.000 1.235 23 M CA -0.576 54.720 55.300 -0.007 0.000 0.850 23 M CB 1.073 33.676 32.600 0.004 0.000 1.744 23 M HN 1.083 nan 8.290 nan 0.000 0.480 24 M N -0.904 118.732 119.600 0.060 0.000 2.880 24 M HA 0.690 5.179 4.480 0.015 0.000 0.269 24 M C -1.580 174.775 176.300 0.091 0.000 1.248 24 M CA -0.799 54.571 55.300 0.117 0.000 0.821 24 M CB 1.776 34.506 32.600 0.216 0.000 1.650 24 M HN 0.763 nan 8.290 nan 0.000 0.479 25 Q N 1.368 121.225 119.800 0.095 0.000 2.222 25 Q HA 0.691 5.040 4.340 0.015 0.000 0.252 25 Q C -1.378 174.672 176.000 0.083 0.000 0.926 25 Q CA -0.777 55.071 55.803 0.074 0.000 0.899 25 Q CB 2.325 31.099 28.738 0.060 0.000 1.250 25 Q HN 0.665 nan 8.270 nan 0.000 0.441 26 K N 0.399 120.846 120.400 0.077 0.000 2.575 26 K HA 0.469 4.798 4.320 0.015 0.000 0.279 26 K C -1.442 175.207 176.600 0.082 0.000 0.969 26 K CA -0.850 55.490 56.287 0.088 0.000 0.868 26 K CB 0.970 33.526 32.500 0.093 0.000 1.457 26 K HN 0.400 nan 8.250 nan 0.000 0.426 27 L N 1.737 123.020 121.223 0.101 0.000 2.350 27 L HA 0.539 4.888 4.340 0.015 0.000 0.275 27 L C -0.632 176.269 176.870 0.051 0.000 1.099 27 L CA -1.121 53.767 54.840 0.079 0.000 0.808 27 L CB 1.500 43.607 42.059 0.080 0.000 1.149 27 L HN 0.393 nan 8.230 nan 0.000 0.442 28 V N 2.873 122.782 119.914 -0.008 0.000 2.686 28 V HA 0.237 4.366 4.120 0.015 0.000 0.306 28 V C -0.115 175.871 176.094 -0.180 0.000 1.065 28 V CA -0.743 61.515 62.300 -0.070 0.000 0.894 28 V CB 2.328 34.117 31.823 -0.056 0.000 1.004 28 V HN 0.389 nan 8.190 nan 0.000 0.424 29 V N 4.333 124.051 119.914 -0.327 0.000 2.421 29 V HA 0.162 4.291 4.120 0.015 0.000 0.271 29 V C 1.382 177.187 176.094 -0.482 0.000 1.031 29 V CA 0.938 62.934 62.300 -0.506 0.000 1.032 29 V CB 0.800 32.055 31.823 -0.946 0.000 1.009 29 V HN 1.139 nan 8.190 nan 0.000 0.477 30 T N 1.189 115.563 114.554 -0.299 0.000 3.001 30 T HA 0.185 4.544 4.350 0.015 0.000 0.251 30 T C 0.585 175.180 174.700 -0.175 0.000 1.040 30 T CA -0.101 61.872 62.100 -0.211 0.000 0.985 30 T CB 0.309 69.098 68.868 -0.131 0.000 1.011 30 T HN 0.433 nan 8.240 nan 0.000 0.509 31 R N 0.488 120.879 120.500 -0.183 0.000 2.548 31 R HA 0.617 4.967 4.340 0.015 0.000 0.280 31 R C -1.692 174.541 176.300 -0.111 0.000 1.061 31 R CA -0.836 55.193 56.100 -0.119 0.000 0.915 31 R CB 0.728 30.980 30.300 -0.081 0.000 1.210 31 R HN 0.450 nan 8.270 nan 0.000 0.442 32 L N 3.140 124.326 121.223 -0.062 0.000 2.418 32 L HA 0.565 4.914 4.340 0.015 0.000 0.274 32 L C 0.482 177.350 176.870 -0.003 0.000 1.135 32 L CA 0.353 55.184 54.840 -0.015 0.000 0.870 32 L CB 1.327 43.405 42.059 0.031 0.000 1.154 32 L HN 0.782 nan 8.230 nan 0.000 0.462 33 S N 3.533 119.238 115.700 0.008 0.000 2.608 33 S HA 0.373 4.852 4.470 0.015 0.000 0.285 33 S C -2.472 172.157 174.600 0.048 0.000 1.108 33 S CA -0.786 57.427 58.200 0.022 0.000 0.858 33 S CB 1.786 64.990 63.200 0.006 0.000 1.077 33 S HN 0.283 nan 8.310 nan 0.000 0.450 34 P HA 0.108 nan 4.420 nan 0.000 0.236 34 P C -0.063 177.280 177.300 0.072 0.000 1.177 34 P CA 0.267 63.414 63.100 0.079 0.000 0.773 34 P CB -0.153 31.590 31.700 0.071 0.000 0.878 35 N N 0.210 118.947 118.700 0.063 0.000 2.439 35 N HA 0.028 4.778 4.740 0.015 0.000 0.243 35 N C 0.522 176.112 175.510 0.133 0.000 1.088 35 N CA -0.362 52.736 53.050 0.080 0.000 0.940 35 N CB -0.141 38.378 38.487 0.053 0.000 1.180 35 N HN -0.136 nan 8.380 nan 0.000 0.505 36 F N 4.048 124.027 119.950 0.048 0.000 2.120 36 F HA -0.171 4.365 4.527 0.015 0.000 0.300 36 F C 2.253 178.174 175.800 0.200 0.000 1.095 36 F CA 1.365 59.423 58.000 0.097 0.000 1.249 36 F CB 0.197 39.244 39.000 0.078 0.000 0.995 36 F HN 0.430 nan 8.300 nan 0.000 0.480 37 R N 1.133 121.862 120.500 0.382 0.000 2.081 37 R HA -0.134 4.215 4.340 0.015 0.000 0.235 37 R C 1.993 178.338 176.300 0.075 0.000 1.131 37 R CA 1.980 58.255 56.100 0.292 0.000 0.960 37 R CB -0.821 29.581 30.300 0.170 0.000 0.856 37 R HN 0.448 nan 8.270 nan 0.000 0.436 38 E N -1.023 119.203 120.200 0.044 0.000 2.371 38 E HA 0.031 4.391 4.350 0.015 0.000 0.194 38 E C 1.509 178.084 176.600 -0.043 0.000 1.012 38 E CA 0.714 57.109 56.400 -0.008 0.000 0.860 38 E CB 0.161 29.862 29.700 0.002 0.000 0.811 38 E HN 0.353 nan 8.360 nan 0.000 0.502 39 A N 0.725 123.502 122.820 -0.072 0.000 1.997 39 A HA 0.102 4.431 4.320 0.015 0.000 0.212 39 A C 1.036 178.498 177.584 -0.205 0.000 1.178 39 A CA 0.250 52.206 52.037 -0.136 0.000 0.698 39 A CB 0.557 19.475 19.000 -0.138 0.000 0.842 39 A HN 0.022 nan 8.150 nan 0.000 0.458 40 V N 0.604 120.380 119.914 -0.230 0.000 2.581 40 V HA 0.522 4.651 4.120 0.015 0.000 0.303 40 V C -0.383 175.722 176.094 0.018 0.000 1.041 40 V CA -0.420 61.738 62.300 -0.236 0.000 0.907 40 V CB 1.708 33.145 31.823 -0.644 0.000 0.994 40 V HN 0.266 nan 8.190 nan 0.000 0.442 41 T N 4.691 119.253 114.554 0.013 0.000 2.863 41 T HA 0.496 4.855 4.350 0.015 0.000 0.285 41 T C -0.759 174.011 174.700 0.116 0.000 1.009 41 T CA -0.432 61.708 62.100 0.066 0.000 0.989 41 T CB 1.668 70.530 68.868 -0.010 0.000 1.004 41 T HN 0.423 nan 8.240 nan 0.000 0.455 42 L N 3.310 124.629 121.223 0.159 0.000 2.325 42 L HA 0.461 4.811 4.340 0.015 0.000 0.284 42 L C -0.087 176.822 176.870 0.065 0.000 1.089 42 L CA 0.217 55.138 54.840 0.135 0.000 0.836 42 L CB 0.058 42.221 42.059 0.174 0.000 1.184 42 L HN 0.566 nan 8.230 nan 0.000 0.444 43 S N 5.644 121.375 115.700 0.052 0.000 2.457 43 S HA 0.438 4.917 4.470 0.015 0.000 0.289 43 S C 1.007 175.630 174.600 0.038 0.000 1.163 43 S CA -0.574 57.646 58.200 0.033 0.000 1.078 43 S CB 1.125 64.340 63.200 0.024 0.000 0.987 43 S HN 0.653 nan 8.310 nan 0.000 0.482 44 R N 1.200 121.718 120.500 0.029 0.000 2.308 44 R HA 0.155 4.504 4.340 0.015 0.000 0.202 44 R C -0.462 175.855 176.300 0.028 0.000 0.898 44 R CA 0.294 56.412 56.100 0.031 0.000 1.046 44 R CB 0.291 30.606 30.300 0.024 0.000 1.026 44 R HN 0.404 nan 8.270 nan 0.000 0.512 45 D N -0.077 120.337 120.400 0.023 0.000 2.957 45 D HA 0.147 4.797 4.640 0.015 0.000 0.352 45 D C -1.000 175.310 176.300 0.017 0.000 1.352 45 D CA -0.196 53.815 54.000 0.018 0.000 0.831 45 D CB 0.379 41.186 40.800 0.011 0.000 1.147 45 D HN 0.081 nan 8.370 nan 0.000 0.467 46 C N 2.412 121.727 119.300 0.026 0.000 2.463 46 C HA 0.456 4.926 4.460 0.015 0.000 0.380 46 C C -1.842 173.157 174.990 0.016 0.000 1.264 46 C CA -1.537 57.495 59.018 0.023 0.000 2.161 46 C CB 0.790 28.552 27.740 0.036 0.000 2.515 46 C HN 0.303 nan 8.230 nan 0.000 0.565 47 P HA 0.105 nan 4.420 nan 0.000 0.271 47 P C -0.512 176.776 177.300 -0.020 0.000 1.216 47 P CA 0.215 63.307 63.100 -0.013 0.000 0.771 47 P CB 0.409 32.101 31.700 -0.014 0.000 0.864 48 V N 6.115 125.993 119.914 -0.061 0.000 2.479 48 V HA 0.086 4.215 4.120 0.015 0.000 0.281 48 V C -1.282 174.762 176.094 -0.083 0.000 1.031 48 V CA -0.950 61.286 62.300 -0.106 0.000 1.038 48 V CB -0.151 31.503 31.823 -0.282 0.000 0.981 48 V HN 0.623 nan 8.190 nan 0.000 0.478 49 P HA 0.282 nan 4.420 nan 0.000 0.271 49 P C -0.846 176.424 177.300 -0.050 0.000 1.218 49 P CA -0.303 62.777 63.100 -0.033 0.000 0.780 49 P CB 0.963 32.658 31.700 -0.009 0.000 0.901 50 L N 3.911 125.108 121.223 -0.043 0.000 2.309 50 L HA 0.419 4.768 4.340 0.015 0.000 0.282 50 L C -1.789 175.059 176.870 -0.036 0.000 1.036 50 L CA -2.204 52.610 54.840 -0.044 0.000 0.806 50 L CB 1.352 43.388 42.059 -0.039 0.000 1.220 50 L HN 0.277 nan 8.230 nan 0.000 0.429 51 P HA 0.153 nan 4.420 nan 0.000 0.275 51 P C -0.101 177.181 177.300 -0.030 0.000 1.228 51 P CA -0.198 62.879 63.100 -0.039 0.000 0.786 51 P CB 1.101 32.777 31.700 -0.040 0.000 0.927 52 G N 0.994 109.776 108.800 -0.030 0.000 2.563 52 G HA2 0.028 3.997 3.960 0.015 0.000 0.283 52 G HA3 0.028 3.997 3.960 0.015 0.000 0.283 52 G C 0.710 175.600 174.900 -0.016 0.000 1.309 52 G CA -0.207 44.880 45.100 -0.021 0.000 1.022 52 G HN 0.467 nan 8.290 nan 0.000 0.501 53 D N -0.862 119.532 120.400 -0.010 0.000 2.158 53 D HA -0.071 4.579 4.640 0.015 0.000 0.197 53 D C 2.168 178.468 176.300 0.001 0.000 0.995 53 D CA 1.882 55.880 54.000 -0.003 0.000 0.846 53 D CB -0.350 40.450 40.800 -0.000 0.000 0.941 53 D HN 0.399 nan 8.370 nan 0.000 0.456 54 G N -0.788 108.010 108.800 -0.004 0.000 3.605 54 G HA2 0.141 4.110 3.960 0.015 0.000 0.277 54 G HA3 0.141 4.110 3.960 0.015 0.000 0.277 54 G C -0.344 174.544 174.900 -0.020 0.000 1.093 54 G CA -0.384 44.715 45.100 -0.001 0.000 0.821 54 G HN 0.092 nan 8.290 nan 0.000 0.532 55 D N 0.197 120.577 120.400 -0.034 0.000 2.269 55 D HA 0.504 5.153 4.640 0.015 0.000 0.244 55 D C -0.128 176.121 176.300 -0.084 0.000 0.992 55 D CA -0.266 53.693 54.000 -0.068 0.000 0.894 55 D CB 2.413 43.173 40.800 -0.066 0.000 1.248 55 D HN -0.052 nan 8.370 nan 0.000 0.468 56 L N 0.924 122.062 121.223 -0.141 0.000 2.331 56 L HA 0.420 4.770 4.340 0.015 0.000 0.275 56 L C -0.461 176.337 176.870 -0.120 0.000 1.022 56 L CA -1.096 53.655 54.840 -0.148 0.000 0.812 56 L CB 1.396 43.301 42.059 -0.256 0.000 1.257 56 L HN 0.072 nan 8.230 nan 0.000 0.435 57 L N 3.477 124.661 121.223 -0.064 0.000 2.262 57 L HA 0.467 4.816 4.340 0.015 0.000 0.288 57 L C -0.604 176.279 176.870 0.022 0.000 1.035 57 L CA -0.146 54.682 54.840 -0.020 0.000 0.820 57 L CB 1.425 43.487 42.059 0.006 0.000 1.204 57 L HN 0.239 nan 8.230 nan 0.000 0.424 58 V N 5.530 125.450 119.914 0.010 0.000 2.370 58 V HA 0.458 4.587 4.120 0.015 0.000 0.283 58 V C 0.200 176.341 176.094 0.078 0.000 1.023 58 V CA -0.769 61.553 62.300 0.036 0.000 0.857 58 V CB 1.360 33.180 31.823 -0.005 0.000 0.985 58 V HN 0.736 nan 8.190 nan 0.000 0.443 59 R N 4.761 125.286 120.500 0.042 0.000 2.248 59 R HA 0.207 4.557 4.340 0.015 0.000 0.337 59 R C 0.039 176.261 176.300 -0.129 0.000 1.085 59 R CA -0.220 55.766 56.100 -0.190 0.000 0.934 59 R CB 0.038 30.229 30.300 -0.182 0.000 1.034 59 R HN 0.718 nan 8.270 nan 0.000 0.465 60 N N 3.662 122.284 118.700 -0.130 0.000 2.468 60 N HA -0.037 4.712 4.740 0.015 0.000 0.265 60 N C 0.357 175.790 175.510 -0.128 0.000 1.199 60 N CA 0.234 53.263 53.050 -0.035 0.000 0.928 60 N CB 1.263 39.768 38.487 0.029 0.000 1.059 60 N HN 0.640 nan 8.380 nan 0.000 0.467 61 R N 1.887 122.309 120.500 -0.130 0.000 2.191 61 R HA 0.187 4.536 4.340 0.015 0.000 0.196 61 R C -0.416 175.497 176.300 -0.646 0.000 0.991 61 R CA 0.594 56.472 56.100 -0.371 0.000 1.075 61 R CB 0.451 30.527 30.300 -0.372 0.000 1.040 61 R HN 0.371 nan 8.270 nan 0.000 0.526 62 F N 0.685 120.647 119.950 0.020 0.000 2.565 62 F HA 0.403 4.924 4.527 -0.009 0.000 0.313 62 F C -0.417 175.399 175.800 0.027 0.000 1.091 62 F CA -1.162 56.852 58.000 0.024 0.000 0.915 62 F CB 2.146 41.161 39.000 0.025 0.000 1.208 62 F HN -0.247 nan 8.300 nan 0.000 0.453 63 V N -0.563 119.488 119.914 0.228 0.000 2.914 63 V HA 1.002 5.131 4.120 0.015 0.000 0.314 63 V C -0.223 176.000 176.094 0.216 0.000 1.084 63 V CA -0.976 61.445 62.300 0.203 0.000 0.963 63 V CB 1.394 33.400 31.823 0.306 0.000 1.025 63 V HN 0.958 nan 8.190 nan 0.000 0.432 64 G N 1.414 110.331 108.800 0.194 0.000 2.356 64 G HA2 0.565 4.534 3.960 0.015 0.000 0.298 64 G HA3 0.565 4.534 3.960 0.015 0.000 0.298 64 G C -0.771 174.281 174.900 0.253 0.000 1.145 64 G CA -0.592 44.611 45.100 0.171 0.000 0.850 64 G HN 0.958 nan 8.290 nan 0.000 0.487 65 V N 3.707 123.721 119.914 0.167 0.000 2.394 65 V HA 0.338 4.467 4.120 0.015 0.000 0.282 65 V C -0.249 175.929 176.094 0.140 0.000 1.031 65 V CA -0.915 61.473 62.300 0.147 0.000 0.881 65 V CB 1.142 32.937 31.823 -0.046 0.000 0.982 65 V HN 0.693 nan 8.190 nan 0.000 0.451 66 N N 2.751 121.568 118.700 0.195 0.000 2.269 66 N HA 0.453 5.203 4.740 0.015 0.000 0.304 66 N C 0.936 176.597 175.510 0.251 0.000 1.072 66 N CA -0.100 53.085 53.050 0.225 0.000 0.802 66 N CB 2.420 41.110 38.487 0.339 0.000 1.348 66 N HN 0.617 nan 8.380 nan 0.000 0.484 67 A N 1.503 124.460 122.820 0.228 0.000 1.917 67 A HA -0.212 4.117 4.320 0.015 0.000 0.219 67 A C 1.892 179.769 177.584 0.490 0.000 1.182 67 A CA 2.417 54.651 52.037 0.328 0.000 0.633 67 A CB -0.684 18.483 19.000 0.279 0.000 0.819 67 A HN 0.720 nan 8.150 nan 0.000 0.448 68 S N -0.516 115.420 115.700 0.393 0.000 2.603 68 S HA -0.066 4.414 4.470 0.015 0.000 0.229 68 S C 0.977 175.866 174.600 0.483 0.000 0.972 68 S CA 0.888 59.293 58.200 0.341 0.000 0.935 68 S CB -0.358 63.030 63.200 0.312 0.000 0.769 68 S HN 0.486 nan 8.310 nan 0.000 0.536 69 D N 2.783 123.441 120.400 0.429 0.000 2.158 69 D HA -0.114 4.535 4.640 0.015 0.000 0.197 69 D C 1.850 178.383 176.300 0.388 0.000 0.995 69 D CA 1.541 55.711 54.000 0.283 0.000 0.846 69 D CB -0.328 40.608 40.800 0.228 0.000 0.941 69 D HN 0.777 nan 8.370 nan 0.000 0.456 70 I N -2.077 118.718 120.570 0.374 0.000 2.876 70 I HA -0.024 4.155 4.170 0.015 0.000 0.264 70 I C 1.483 177.744 176.117 0.239 0.000 1.204 70 I CA 0.620 62.114 61.300 0.322 0.000 1.485 70 I CB -0.073 38.052 38.000 0.207 0.000 1.103 70 I HN -0.247 nan 8.210 nan 0.000 0.446 71 N N 1.048 119.882 118.700 0.223 0.000 2.188 71 N HA -0.186 4.564 4.740 0.015 0.000 0.184 71 N C 1.732 177.439 175.510 0.329 0.000 1.018 71 N CA 1.405 54.569 53.050 0.189 0.000 0.858 71 N CB -0.481 38.055 38.487 0.082 0.000 0.989 71 N HN 0.494 nan 8.380 nan 0.000 0.426 72 Y N 2.017 122.448 120.300 0.219 0.000 2.163 72 Y HA -0.158 4.405 4.550 0.021 0.000 0.288 72 Y C 2.635 178.648 175.900 0.188 0.000 1.136 72 Y CA 1.633 59.790 58.100 0.094 0.000 1.147 72 Y CB -0.378 38.001 38.460 -0.136 0.000 0.987 72 Y HN 0.109 nan 8.280 nan 0.000 0.509 73 S N -0.388 115.480 115.700 0.280 0.000 2.447 73 S HA -0.092 4.388 4.470 0.015 0.000 0.233 73 S C 2.035 176.702 174.600 0.111 0.000 1.006 73 S CA 0.656 58.950 58.200 0.155 0.000 0.957 73 S CB -0.713 62.528 63.200 0.067 0.000 0.773 73 S HN 0.407 nan 8.310 nan 0.000 0.507 74 A N 1.068 123.966 122.820 0.131 0.000 2.167 74 A HA 0.504 4.833 4.320 0.015 0.000 0.214 74 A C 1.864 179.503 177.584 0.092 0.000 1.151 74 A CA 0.714 52.809 52.037 0.097 0.000 0.735 74 A CB -1.192 17.867 19.000 0.098 0.000 0.802 74 A HN 1.544 nan 8.150 nan 0.000 0.467 75 G N -0.877 107.983 108.800 0.099 0.000 2.132 75 G HA2 -0.286 3.683 3.960 0.015 0.000 0.234 75 G HA3 -0.286 3.683 3.960 0.015 0.000 0.234 75 G C 0.864 175.777 174.900 0.022 0.000 0.989 75 G CA 0.549 45.676 45.100 0.045 0.000 0.676 75 G HN 0.557 nan 8.290 nan 0.000 0.522 76 R N -1.181 119.372 120.500 0.089 0.000 2.189 76 R HA 0.136 4.486 4.340 0.015 0.000 0.218 76 R C 1.982 178.320 176.300 0.063 0.000 1.074 76 R CA 1.119 57.262 56.100 0.072 0.000 0.991 76 R CB -0.189 30.150 30.300 0.065 0.000 0.883 76 R HN 0.588 nan 8.270 nan 0.000 0.457 77 Y N -0.023 120.232 120.300 -0.074 0.000 2.242 77 Y HA -0.120 4.439 4.550 0.015 0.000 0.291 77 Y C 0.605 176.452 175.900 -0.087 0.000 1.137 77 Y CA 0.555 58.629 58.100 -0.044 0.000 1.181 77 Y CB 0.421 38.921 38.460 0.065 0.000 0.989 77 Y HN -0.049 nan 8.280 nan 0.000 0.527 78 D N -1.824 118.580 120.400 0.007 0.000 2.351 78 D HA 0.173 4.822 4.640 0.015 0.000 0.235 78 D C -2.561 173.697 176.300 -0.070 0.000 1.331 78 D CA -1.808 52.164 54.000 -0.046 0.000 0.959 78 D CB 1.111 41.874 40.800 -0.061 0.000 1.432 78 D HN -0.153 nan 8.370 nan 0.000 0.544 79 P HA -0.063 nan 4.420 nan 0.000 0.228 79 P C 1.098 178.388 177.300 -0.016 0.000 1.151 79 P CA 0.724 63.812 63.100 -0.020 0.000 0.770 79 P CB 0.198 31.892 31.700 -0.011 0.000 0.786 80 S N -2.257 113.428 115.700 -0.026 0.000 2.593 80 S HA 0.063 4.542 4.470 0.015 0.000 0.217 80 S C 0.635 175.225 174.600 -0.016 0.000 0.966 80 S CA -0.143 58.047 58.200 -0.016 0.000 0.914 80 S CB -0.667 62.523 63.200 -0.017 0.000 0.776 80 S HN -0.124 nan 8.310 nan 0.000 0.523 81 V N 2.917 122.809 119.914 -0.037 0.000 2.318 81 V HA 0.344 4.473 4.120 0.015 0.000 0.271 81 V C -0.048 176.091 176.094 0.076 0.000 1.030 81 V CA -0.800 61.478 62.300 -0.037 0.000 0.844 81 V CB 0.880 32.589 31.823 -0.191 0.000 1.015 81 V HN 0.328 nan 8.190 nan 0.000 0.460 82 K N 5.465 125.930 120.400 0.108 0.000 2.154 82 K HA 0.435 4.764 4.320 0.015 0.000 0.264 82 K C -2.435 174.299 176.600 0.225 0.000 1.008 82 K CA -1.514 54.858 56.287 0.140 0.000 0.937 82 K CB 0.490 33.029 32.500 0.065 0.000 1.002 82 K HN 0.355 nan 8.250 nan 0.000 0.469 83 P HA 0.056 nan 4.420 nan 0.000 0.270 83 P C -2.434 174.851 177.300 -0.025 0.000 1.227 83 P CA -0.810 62.226 63.100 -0.106 0.000 0.788 83 P CB -0.179 31.385 31.700 -0.227 0.000 0.926 84 P HA 0.455 nan 4.420 nan 0.000 0.284 84 P C -1.265 176.003 177.300 -0.053 0.000 1.258 84 P CA -0.307 62.690 63.100 -0.171 0.000 0.824 84 P CB 0.617 32.256 31.700 -0.102 0.000 1.038 85 F N -1.729 118.207 119.950 -0.022 0.000 2.645 85 F HA 0.546 5.081 4.527 0.014 0.000 0.310 85 F C -0.576 175.235 175.800 0.019 0.000 1.102 85 F CA -1.350 56.647 58.000 -0.006 0.000 0.952 85 F CB 0.296 39.282 39.000 -0.023 0.000 1.326 85 F HN 0.014 nan 8.300 nan 0.000 0.456 86 D N 1.323 121.905 120.400 0.303 0.000 2.371 86 D HA 0.520 5.170 4.640 0.015 0.000 0.242 86 D C -0.564 175.890 176.300 0.257 0.000 1.218 86 D CA 0.274 54.388 54.000 0.189 0.000 0.945 86 D CB 1.843 42.714 40.800 0.118 0.000 1.137 86 D HN 0.779 nan 8.370 nan 0.000 0.464 87 I N -1.854 118.762 120.570 0.076 0.000 3.006 87 I HA 0.539 4.718 4.170 0.015 0.000 0.306 87 I C -1.092 174.688 176.117 -0.562 0.000 1.250 87 I CA -0.143 61.097 61.300 -0.101 0.000 0.996 87 I CB 2.048 40.112 38.000 0.108 0.000 1.261 87 I HN 0.537 nan 8.210 nan 0.000 0.442 88 G N 4.137 112.206 108.800 -1.218 0.000 3.367 88 G HA2 -0.130 3.840 3.960 0.015 0.000 0.686 88 G HA3 -0.130 3.840 3.960 0.015 0.000 0.686 88 G C -0.835 173.454 174.900 -1.018 0.000 1.146 88 G CA -0.386 43.586 45.100 -1.880 0.000 0.913 88 G HN 0.511 nan 8.290 nan 0.000 0.554 89 F N 0.883 120.464 119.950 -0.615 0.000 2.698 89 F HA 0.300 4.832 4.527 0.009 0.000 0.295 89 F C 1.527 177.175 175.800 -0.253 0.000 1.124 89 F CA 0.975 58.748 58.000 -0.380 0.000 1.426 89 F CB 0.487 39.306 39.000 -0.300 0.000 1.120 89 F HN 0.829 nan 8.300 nan 0.000 0.583 90 E N -1.151 118.971 120.200 -0.130 0.000 2.363 90 E HA 0.627 4.986 4.350 0.015 0.000 0.281 90 E C -0.772 175.597 176.600 -0.385 0.000 0.953 90 E CA -1.053 55.190 56.400 -0.262 0.000 0.778 90 E CB 1.837 31.474 29.700 -0.106 0.000 1.220 90 E HN -0.015 nan 8.360 nan 0.000 0.431 91 G N 1.386 109.667 108.800 -0.866 0.000 2.692 91 G HA2 0.655 4.624 3.960 0.015 0.000 0.291 91 G HA3 0.655 4.624 3.960 0.015 0.000 0.291 91 G C -1.731 172.926 174.900 -0.405 0.000 1.423 91 G CA -0.855 43.918 45.100 -0.544 0.000 0.843 91 G HN 0.620 nan 8.290 nan 0.000 0.486 92 I N 0.078 120.638 120.570 -0.016 0.000 2.722 92 I HA 0.796 4.976 4.170 0.015 0.000 0.295 92 I C 0.102 176.321 176.117 0.169 0.000 1.161 92 I CA -0.240 61.131 61.300 0.119 0.000 1.032 92 I CB 2.064 40.169 38.000 0.175 0.000 1.244 92 I HN 1.134 nan 8.210 nan 0.000 0.421 93 G N 5.482 114.383 108.800 0.168 0.000 2.364 93 G HA2 0.277 4.246 3.960 0.015 0.000 0.286 93 G HA3 0.277 4.246 3.960 0.015 0.000 0.286 93 G C -1.984 172.979 174.900 0.106 0.000 1.241 93 G CA -0.632 44.535 45.100 0.112 0.000 0.887 93 G HN 0.703 nan 8.290 nan 0.000 0.484 94 E N -0.431 119.812 120.200 0.071 0.000 2.204 94 E HA 0.599 4.958 4.350 0.015 0.000 0.276 94 E C -0.660 175.981 176.600 0.068 0.000 0.974 94 E CA -0.907 55.536 56.400 0.072 0.000 0.815 94 E CB 2.575 32.311 29.700 0.061 0.000 1.119 94 E HN 0.238 nan 8.360 nan 0.000 0.393 95 V N 3.682 123.634 119.914 0.064 0.000 2.446 95 V HA -0.036 4.093 4.120 0.015 0.000 0.276 95 V C 1.073 177.205 176.094 0.063 0.000 1.030 95 V CA 0.164 62.491 62.300 0.046 0.000 1.033 95 V CB 0.667 32.515 31.823 0.042 0.000 0.993 95 V HN 0.770 nan 8.190 nan 0.000 0.477 96 V N 2.165 122.124 119.914 0.075 0.000 3.565 96 V HA 0.758 4.887 4.120 0.015 0.000 0.260 96 V C 0.613 176.736 176.094 0.049 0.000 1.231 96 V CA 0.706 63.056 62.300 0.083 0.000 1.100 96 V CB 0.010 31.923 31.823 0.151 0.000 0.807 96 V HN 0.939 nan 8.190 nan 0.000 0.454 97 A N 0.818 123.658 122.820 0.033 0.000 2.605 97 A HA 0.842 5.171 4.320 0.015 0.000 0.294 97 A C -1.231 176.353 177.584 0.001 0.000 1.062 97 A CA -0.279 51.765 52.037 0.012 0.000 0.682 97 A CB 1.667 20.663 19.000 -0.006 0.000 1.278 97 A HN 1.241 nan 8.150 nan 0.000 0.410 98 L N -0.796 120.428 121.223 0.002 0.000 2.622 98 L HA 0.959 5.308 4.340 0.015 0.000 0.258 98 L C 0.184 177.055 176.870 0.002 0.000 0.996 98 L CA -0.663 54.175 54.840 -0.003 0.000 0.858 98 L CB 1.415 43.481 42.059 0.012 0.000 1.449 98 L HN 1.162 nan 8.230 nan 0.000 0.411 99 G N 0.338 109.137 108.800 -0.002 0.000 2.606 99 G HA2 0.320 4.289 3.960 0.015 0.000 0.252 99 G HA3 0.320 4.289 3.960 0.015 0.000 0.252 99 G C 0.400 175.310 174.900 0.015 0.000 1.206 99 G CA -0.330 44.771 45.100 0.003 0.000 0.861 99 G HN 0.719 nan 8.290 nan 0.000 0.561 100 L N 0.994 122.224 121.223 0.013 0.000 2.012 100 L HA -0.103 4.246 4.340 0.015 0.000 0.210 100 L C 2.939 179.823 176.870 0.023 0.000 1.073 100 L CA 2.431 57.281 54.840 0.017 0.000 0.748 100 L CB -0.705 41.361 42.059 0.011 0.000 0.891 100 L HN 0.490 nan 8.230 nan 0.000 0.431 101 S N -0.451 115.262 115.700 0.022 0.000 2.368 101 S HA -0.124 4.355 4.470 0.015 0.000 0.225 101 S C 2.058 176.687 174.600 0.048 0.000 1.030 101 S CA 1.025 59.242 58.200 0.028 0.000 0.999 101 S CB -0.549 62.663 63.200 0.022 0.000 0.844 101 S HN 0.643 nan 8.310 nan 0.000 0.459 102 A N 1.730 124.585 122.820 0.058 0.000 2.019 102 A HA -0.082 4.247 4.320 0.015 0.000 0.219 102 A C 2.248 179.917 177.584 0.143 0.000 1.164 102 A CA 1.727 53.830 52.037 0.110 0.000 0.644 102 A CB -0.829 18.214 19.000 0.072 0.000 0.805 102 A HN 0.613 nan 8.150 nan 0.000 0.449 103 S N -0.103 115.649 115.700 0.087 0.000 2.500 103 S HA 0.122 4.601 4.470 0.015 0.000 0.239 103 S C 1.804 176.435 174.600 0.052 0.000 0.989 103 S CA 1.034 59.280 58.200 0.077 0.000 0.951 103 S CB -0.464 62.764 63.200 0.048 0.000 0.759 103 S HN 0.827 nan 8.310 nan 0.000 0.523 104 A N 1.671 124.516 122.820 0.042 0.000 2.015 104 A HA 0.110 4.439 4.320 0.015 0.000 0.219 104 A C 2.395 179.964 177.584 -0.025 0.000 1.163 104 A CA 0.951 52.994 52.037 0.010 0.000 0.646 104 A CB -0.252 18.753 19.000 0.009 0.000 0.806 104 A HN 0.599 nan 8.150 nan 0.000 0.448 105 R N -3.171 117.309 120.500 -0.033 0.000 2.225 105 R HA 0.249 4.599 4.340 0.015 0.000 0.194 105 R C -0.482 175.594 176.300 -0.374 0.000 0.949 105 R CA 0.159 56.125 56.100 -0.222 0.000 1.088 105 R CB 0.318 30.440 30.300 -0.296 0.000 1.106 105 R HN 0.517 nan 8.270 nan 0.000 0.566 106 Y N -0.684 119.620 120.300 0.007 0.000 2.587 106 Y HA 0.441 4.985 4.550 -0.010 0.000 0.337 106 Y C 0.223 176.129 175.900 0.011 0.000 1.065 106 Y CA -0.658 57.449 58.100 0.011 0.000 1.126 106 Y CB 2.179 40.646 38.460 0.012 0.000 1.279 106 Y HN -0.298 nan 8.280 nan 0.000 0.489 107 T N 0.361 115.029 114.554 0.188 0.000 2.903 107 T HA 0.491 4.850 4.350 0.015 0.000 0.299 107 T C -1.370 173.389 174.700 0.099 0.000 1.093 107 T CA -0.622 61.542 62.100 0.107 0.000 1.002 107 T CB 0.859 69.766 68.868 0.064 0.000 1.127 107 T HN 0.398 nan 8.240 nan 0.000 0.488 108 V N 3.794 123.750 119.914 0.070 0.000 2.617 108 V HA 0.408 4.537 4.120 0.015 0.000 0.304 108 V C 1.816 177.947 176.094 0.061 0.000 1.040 108 V CA 1.770 64.107 62.300 0.061 0.000 1.149 108 V CB 0.502 32.353 31.823 0.046 0.000 0.914 108 V HN 1.368 nan 8.190 nan 0.000 0.487 109 G N 3.216 112.055 108.800 0.065 0.000 2.213 109 G HA2 -0.250 3.719 3.960 0.015 0.000 0.236 109 G HA3 -0.250 3.719 3.960 0.015 0.000 0.236 109 G C 0.314 175.258 174.900 0.073 0.000 0.991 109 G CA 0.336 45.474 45.100 0.063 0.000 0.629 109 G HN 0.775 nan 8.290 nan 0.000 0.517 110 Q N 0.880 120.733 119.800 0.088 0.000 2.352 110 Q HA 0.615 4.964 4.340 0.015 0.000 0.260 110 Q C 0.579 176.645 176.000 0.111 0.000 0.976 110 Q CA 0.176 56.042 55.803 0.106 0.000 0.881 110 Q CB 0.767 29.595 28.738 0.149 0.000 1.235 110 Q HN 0.916 nan 8.270 nan 0.000 0.419 111 A N 3.772 126.656 122.820 0.107 0.000 2.404 111 A HA 0.501 4.830 4.320 0.015 0.000 0.273 111 A C -0.854 176.805 177.584 0.126 0.000 1.144 111 A CA -0.366 51.739 52.037 0.114 0.000 0.806 111 A CB 0.489 19.555 19.000 0.110 0.000 1.080 111 A HN 0.522 nan 8.150 nan 0.000 0.509 112 V N 1.255 121.249 119.914 0.133 0.000 3.007 112 V HA 0.796 4.925 4.120 0.015 0.000 0.311 112 V C 0.253 176.450 176.094 0.171 0.000 1.120 112 V CA -0.220 62.165 62.300 0.142 0.000 0.980 112 V CB 1.927 33.804 31.823 0.090 0.000 1.033 112 V HN 1.308 nan 8.190 nan 0.000 0.429 113 A N 2.825 125.743 122.820 0.164 0.000 2.384 113 A HA 1.068 5.397 4.320 0.015 0.000 0.312 113 A C -1.406 176.299 177.584 0.202 0.000 1.113 113 A CA -0.570 51.549 52.037 0.136 0.000 0.779 113 A CB 1.868 20.920 19.000 0.086 0.000 1.307 113 A HN 1.573 nan 8.150 nan 0.000 0.436 114 Y N -1.928 118.405 120.300 0.054 0.000 2.624 114 Y HA 0.688 5.242 4.550 0.006 0.000 0.334 114 Y C -1.026 174.889 175.900 0.025 0.000 1.155 114 Y CA -1.243 56.872 58.100 0.026 0.000 1.046 114 Y CB 1.590 40.040 38.460 -0.017 0.000 1.316 114 Y HN 0.670 nan 8.280 nan 0.000 0.457 115 M N 3.518 123.187 119.600 0.116 0.000 2.043 115 M HA 0.868 5.357 4.480 0.015 0.000 0.322 115 M C -1.551 174.809 176.300 0.100 0.000 0.962 115 M CA -0.335 54.986 55.300 0.035 0.000 0.927 115 M CB 0.723 33.285 32.600 -0.065 0.000 1.466 115 M HN 1.061 nan 8.290 nan 0.000 0.412 116 A N 5.346 128.292 122.820 0.210 0.000 2.599 116 A HA 0.839 5.168 4.320 0.015 0.000 0.294 116 A C -3.210 174.441 177.584 0.113 0.000 1.055 116 A CA -1.124 50.997 52.037 0.139 0.000 0.683 116 A CB 1.289 20.356 19.000 0.111 0.000 1.278 116 A HN 0.525 nan 8.150 nan 0.000 0.412 117 P HA 0.452 nan 4.420 nan 0.000 0.271 117 P C 0.797 178.068 177.300 -0.047 0.000 1.218 117 P CA 1.677 64.736 63.100 -0.068 0.000 0.780 117 P CB 0.869 32.556 31.700 -0.022 0.000 0.901 118 G N 1.533 110.257 108.800 -0.126 0.000 2.141 118 G HA2 -0.238 3.732 3.960 0.015 0.000 0.195 118 G HA3 -0.238 3.732 3.960 0.015 0.000 0.195 118 G C 0.915 175.817 174.900 0.003 0.000 1.012 118 G CA 0.320 45.394 45.100 -0.044 0.000 0.696 118 G HN 0.610 nan 8.290 nan 0.000 0.508 119 S N -0.775 114.885 115.700 -0.067 0.000 2.461 119 S HA 0.219 4.698 4.470 0.015 0.000 0.228 119 S C 1.032 175.736 174.600 0.173 0.000 1.005 119 S CA 0.389 58.639 58.200 0.083 0.000 0.942 119 S CB -0.135 63.055 63.200 -0.016 0.000 0.776 119 S HN 0.399 nan 8.310 nan 0.000 0.514 120 F N 3.512 123.463 119.950 0.001 0.000 2.678 120 F HA 0.731 5.264 4.527 0.010 0.000 0.358 120 F C 0.763 176.567 175.800 0.008 0.000 1.256 120 F CA -1.329 56.664 58.000 -0.012 0.000 1.278 120 F CB -1.160 37.821 39.000 -0.032 0.000 1.681 120 F HN 0.361 nan 8.300 nan 0.000 0.661 121 A N 0.951 123.891 122.820 0.199 0.000 2.601 121 A HA 0.482 4.811 4.320 0.015 0.000 0.291 121 A C 0.790 178.415 177.584 0.067 0.000 1.075 121 A CA -0.674 51.438 52.037 0.126 0.000 0.671 121 A CB 0.902 19.978 19.000 0.127 0.000 1.277 121 A HN 0.340 nan 8.150 nan 0.000 0.417 122 E N -0.699 119.526 120.200 0.041 0.000 2.150 122 E HA -0.054 4.305 4.350 0.015 0.000 0.193 122 E C -0.761 175.618 176.600 -0.368 0.000 0.985 122 E CA 1.460 57.782 56.400 -0.131 0.000 0.814 122 E CB -0.012 29.656 29.700 -0.054 0.000 0.752 122 E HN 0.562 nan 8.360 nan 0.000 0.466 123 Y N -0.756 119.567 120.300 0.037 0.000 2.442 123 Y HA 0.333 4.894 4.550 0.019 0.000 0.344 123 Y C -0.389 175.520 175.900 0.014 0.000 0.976 123 Y CA -0.851 57.263 58.100 0.023 0.000 1.040 123 Y CB 2.488 40.951 38.460 0.006 0.000 1.228 123 Y HN -0.331 nan 8.280 nan 0.000 0.451 124 T N 2.498 117.124 114.554 0.122 0.000 2.881 124 T HA 0.401 4.761 4.350 0.015 0.000 0.290 124 T C -0.899 173.747 174.700 -0.089 0.000 1.000 124 T CA -0.698 61.409 62.100 0.011 0.000 0.978 124 T CB 1.471 70.332 68.868 -0.011 0.000 0.997 124 T HN 0.290 nan 8.240 nan 0.000 0.443 125 V N 4.007 123.869 119.914 -0.088 0.000 2.488 125 V HA 0.388 4.518 4.120 0.015 0.000 0.277 125 V C -0.140 175.829 176.094 -0.209 0.000 1.046 125 V CA -0.216 62.011 62.300 -0.122 0.000 0.986 125 V CB 0.990 32.770 31.823 -0.072 0.000 0.989 125 V HN 0.704 nan 8.190 nan 0.000 0.475 126 V N 7.290 127.046 119.914 -0.264 0.000 2.577 126 V HA 0.366 4.495 4.120 0.015 0.000 0.303 126 V C -2.538 173.426 176.094 -0.215 0.000 1.042 126 V CA -2.236 59.871 62.300 -0.322 0.000 0.872 126 V CB 2.063 33.540 31.823 -0.577 0.000 0.998 126 V HN 0.672 nan 8.190 nan 0.000 0.423 127 P HA 0.076 nan 4.420 nan 0.000 0.263 127 P C 0.790 178.023 177.300 -0.110 0.000 1.195 127 P CA 0.280 63.320 63.100 -0.100 0.000 0.762 127 P CB 0.858 32.519 31.700 -0.067 0.000 0.799 128 A N 3.922 126.683 122.820 -0.097 0.000 1.986 128 A HA -0.216 4.113 4.320 0.015 0.000 0.220 128 A C 2.081 179.689 177.584 0.040 0.000 1.171 128 A CA 2.271 54.247 52.037 -0.102 0.000 0.640 128 A CB -1.460 17.560 19.000 0.034 0.000 0.811 128 A HN 0.582 nan 8.150 nan 0.000 0.451 129 S N -0.040 115.684 115.700 0.040 0.000 2.474 129 S HA -0.039 4.440 4.470 0.015 0.000 0.235 129 S C 1.521 176.150 174.600 0.048 0.000 0.997 129 S CA 1.106 59.343 58.200 0.062 0.000 0.949 129 S CB -0.692 62.528 63.200 0.033 0.000 0.766 129 S HN 0.933 nan 8.310 nan 0.000 0.517 130 I N -1.928 118.650 120.570 0.013 0.000 4.181 130 I HA 0.565 4.744 4.170 0.015 0.000 0.331 130 I C 0.869 177.012 176.117 0.043 0.000 1.312 130 I CA -0.623 60.679 61.300 0.003 0.000 1.146 130 I CB -0.114 37.859 38.000 -0.046 0.000 1.074 130 I HN 0.204 nan 8.210 nan 0.000 0.402 131 A N 1.536 124.376 122.820 0.033 0.000 2.466 131 A HA 0.482 4.811 4.320 0.015 0.000 0.238 131 A C 0.174 177.859 177.584 0.168 0.000 1.074 131 A CA 0.469 52.539 52.037 0.056 0.000 0.774 131 A CB -0.057 18.834 19.000 -0.181 0.000 1.015 131 A HN 0.382 nan 8.150 nan 0.000 0.498 132 T N 4.019 118.680 114.554 0.178 0.000 2.833 132 T HA 0.492 4.851 4.350 0.015 0.000 0.297 132 T C -2.739 172.061 174.700 0.166 0.000 1.015 132 T CA -0.808 61.394 62.100 0.170 0.000 0.963 132 T CB 1.196 70.148 68.868 0.139 0.000 0.955 132 T HN 0.413 nan 8.240 nan 0.000 0.449 133 P HA 0.183 nan 4.420 nan 0.000 0.265 133 P C -0.527 176.785 177.300 0.019 0.000 1.193 133 P CA -0.267 62.922 63.100 0.148 0.000 0.765 133 P CB 0.460 32.209 31.700 0.082 0.000 0.823 134 V N 1.430 121.333 119.914 -0.017 0.000 3.001 134 V HA 0.529 4.658 4.120 0.015 0.000 0.314 134 V C -2.031 173.958 176.094 -0.175 0.000 1.099 134 V CA -2.261 59.930 62.300 -0.181 0.000 0.989 134 V CB 1.455 33.153 31.823 -0.208 0.000 1.040 134 V HN 0.216 nan 8.190 nan 0.000 0.434 135 P HA 0.027 nan 4.420 nan 0.000 0.217 135 P C 0.463 177.770 177.300 0.013 0.000 1.150 135 P CA 1.870 64.889 63.100 -0.136 0.000 0.832 135 P CB 0.076 31.685 31.700 -0.152 0.000 0.787 136 S N -3.844 111.916 115.700 0.100 0.000 2.655 136 S HA 0.288 4.767 4.470 0.015 0.000 0.266 136 S C -1.023 173.756 174.600 0.297 0.000 1.149 136 S CA -0.917 57.401 58.200 0.197 0.000 0.818 136 S CB 0.773 64.098 63.200 0.207 0.000 1.130 136 S HN -0.268 nan 8.310 nan 0.000 0.476 137 V N 1.801 121.865 119.914 0.250 0.000 2.313 137 V HA 0.416 4.545 4.120 0.015 0.000 0.252 137 V C -0.029 176.244 176.094 0.298 0.000 1.112 137 V CA 0.087 62.563 62.300 0.293 0.000 0.984 137 V CB -0.694 31.279 31.823 0.250 0.000 1.157 137 V HN 0.646 nan 8.190 nan 0.000 0.493 138 K N 5.913 126.441 120.400 0.213 0.000 2.371 138 K HA 0.453 4.782 4.320 0.015 0.000 0.251 138 K C -1.804 174.594 176.600 -0.338 0.000 0.934 138 K CA -1.893 54.310 56.287 -0.140 0.000 0.798 138 K CB 2.901 35.138 32.500 -0.439 0.000 1.204 138 K HN 0.098 nan 8.250 nan 0.000 0.427 139 P HA -0.152 nan 4.420 nan 0.000 0.218 139 P C 0.328 177.431 177.300 -0.328 0.000 1.149 139 P CA 1.313 64.008 63.100 -0.675 0.000 0.817 139 P CB 0.432 31.605 31.700 -0.878 0.000 0.785 140 E N -0.585 119.395 120.200 -0.366 0.000 2.130 140 E HA -0.200 4.159 4.350 0.015 0.000 0.196 140 E C 1.973 178.493 176.600 -0.133 0.000 0.998 140 E CA 1.361 57.607 56.400 -0.257 0.000 0.806 140 E CB -1.134 28.355 29.700 -0.353 0.000 0.738 140 E HN 0.373 nan 8.360 nan 0.000 0.459 141 Y N -0.113 120.166 120.300 -0.035 0.000 2.293 141 Y HA -0.052 4.542 4.550 0.072 0.000 0.291 141 Y C 2.152 178.038 175.900 -0.023 0.000 1.137 141 Y CA 0.536 58.622 58.100 -0.023 0.000 1.202 141 Y CB -0.722 37.734 38.460 -0.006 0.000 0.990 141 Y HN 0.073 nan 8.280 nan 0.000 0.537 142 L N 0.040 121.323 121.223 0.100 0.000 2.141 142 L HA -0.168 4.181 4.340 0.015 0.000 0.209 142 L C 2.478 179.384 176.870 0.059 0.000 1.094 142 L CA 1.961 56.838 54.840 0.061 0.000 0.763 142 L CB -0.644 41.440 42.059 0.041 0.000 0.908 142 L HN 0.397 nan 8.230 nan 0.000 0.437 143 T N -2.349 112.250 114.554 0.075 0.000 2.897 143 T HA -0.197 4.162 4.350 0.015 0.000 0.271 143 T C 1.732 176.485 174.700 0.087 0.000 1.084 143 T CA 1.511 63.707 62.100 0.159 0.000 1.123 143 T CB -0.639 68.401 68.868 0.286 0.000 0.865 143 T HN 0.450 nan 8.240 nan 0.000 0.496 144 L N -0.199 121.005 121.223 -0.031 0.000 2.240 144 L HA 0.211 4.560 4.340 0.015 0.000 0.211 144 L C 2.637 179.410 176.870 -0.162 0.000 1.106 144 L CA 0.427 55.131 54.840 -0.227 0.000 0.793 144 L CB -0.547 41.402 42.059 -0.184 0.000 0.927 144 L HN 0.246 nan 8.230 nan 0.000 0.446 145 L N -0.917 120.285 121.223 -0.035 0.000 2.046 145 L HA -0.179 4.170 4.340 0.015 0.000 0.208 145 L C 2.144 179.076 176.870 0.103 0.000 1.077 145 L CA 1.089 55.957 54.840 0.046 0.000 0.747 145 L CB -0.362 41.734 42.059 0.060 0.000 0.896 145 L HN 0.085 nan 8.230 nan 0.000 0.432 146 V N -2.801 117.154 119.914 0.069 0.000 2.948 146 V HA 0.002 4.132 4.120 0.015 0.000 0.234 146 V C 2.213 178.360 176.094 0.088 0.000 1.205 146 V CA 0.915 63.267 62.300 0.087 0.000 1.234 146 V CB 0.879 32.739 31.823 0.062 0.000 1.020 146 V HN 0.182 nan 8.190 nan 0.000 0.491 147 S N 1.189 116.955 115.700 0.111 0.000 2.368 147 S HA -0.098 4.382 4.470 0.015 0.000 0.224 147 S C 1.972 176.653 174.600 0.134 0.000 1.029 147 S CA 1.642 59.962 58.200 0.201 0.000 0.988 147 S CB -0.578 62.820 63.200 0.329 0.000 0.838 147 S HN 0.658 nan 8.310 nan 0.000 0.462 148 G N 1.803 110.477 108.800 -0.210 0.000 2.404 148 G HA2 -0.193 3.777 3.960 0.015 0.000 0.214 148 G HA3 -0.193 3.777 3.960 0.015 0.000 0.214 148 G C 1.681 176.418 174.900 -0.272 0.000 1.189 148 G CA 1.566 46.263 45.100 -0.672 0.000 0.789 148 G HN 0.613 nan 8.290 nan 0.000 0.533 149 T N -1.249 113.181 114.554 -0.206 0.000 2.788 149 T HA -0.123 4.236 4.350 0.015 0.000 0.268 149 T C 2.292 177.015 174.700 0.038 0.000 1.044 149 T CA 2.126 64.138 62.100 -0.147 0.000 1.139 149 T CB -0.831 67.872 68.868 -0.275 0.000 0.867 149 T HN 0.156 nan 8.240 nan 0.000 0.454 150 T N 2.133 116.744 114.554 0.094 0.000 2.708 150 T HA 0.067 4.426 4.350 0.015 0.000 0.266 150 T C 2.472 177.185 174.700 0.021 0.000 1.037 150 T CA 1.417 63.611 62.100 0.156 0.000 1.146 150 T CB -0.835 68.166 68.868 0.222 0.000 0.865 150 T HN 0.620 nan 8.240 nan 0.000 0.435 151 A N 0.128 123.004 122.820 0.092 0.000 1.898 151 A HA -0.054 4.275 4.320 0.015 0.000 0.216 151 A C 2.085 179.628 177.584 -0.069 0.000 1.181 151 A CA 1.397 53.442 52.037 0.014 0.000 0.620 151 A CB -1.020 17.946 19.000 -0.058 0.000 0.819 151 A HN 0.597 nan 8.150 nan 0.000 0.442 152 Y N 0.427 120.639 120.300 -0.148 0.000 2.114 152 Y HA -0.207 4.359 4.550 0.026 0.000 0.284 152 Y C 2.111 177.936 175.900 -0.126 0.000 1.143 152 Y CA 2.157 60.172 58.100 -0.143 0.000 1.135 152 Y CB -0.165 38.199 38.460 -0.161 0.000 0.980 152 Y HN 0.267 nan 8.280 nan 0.000 0.499 153 I N -0.464 120.187 120.570 0.136 0.000 2.233 153 I HA -0.289 3.890 4.170 0.015 0.000 0.243 153 I C 2.652 178.641 176.117 -0.212 0.000 1.093 153 I CA 1.364 62.711 61.300 0.078 0.000 1.380 153 I CB -0.713 37.416 38.000 0.215 0.000 1.067 153 I HN 0.313 nan 8.210 nan 0.000 0.413 154 S N 1.711 117.032 115.700 -0.631 0.000 2.359 154 S HA -0.184 4.296 4.470 0.015 0.000 0.224 154 S C 2.022 176.418 174.600 -0.340 0.000 1.035 154 S CA 1.189 58.849 58.200 -0.900 0.000 1.018 154 S CB -1.014 61.345 63.200 -1.402 0.000 0.876 154 S HN 0.394 nan 8.310 nan 0.000 0.448 155 L N 1.170 122.256 121.223 -0.229 0.000 2.109 155 L HA 0.022 4.371 4.340 0.015 0.000 0.207 155 L C 2.935 179.714 176.870 -0.151 0.000 1.086 155 L CA 1.547 56.296 54.840 -0.153 0.000 0.760 155 L CB -0.426 41.530 42.059 -0.173 0.000 0.910 155 L HN 0.371 nan 8.230 nan 0.000 0.437 156 K N -0.107 120.179 120.400 -0.190 0.000 2.057 156 K HA -0.152 4.178 4.320 0.015 0.000 0.206 156 K C 1.977 178.547 176.600 -0.049 0.000 1.050 156 K CA 1.094 57.294 56.287 -0.144 0.000 0.935 156 K CB 0.219 32.606 32.500 -0.189 0.000 0.715 156 K HN 0.168 nan 8.250 nan 0.000 0.439 157 E N 0.168 120.350 120.200 -0.030 0.000 2.170 157 E HA -0.049 4.310 4.350 0.015 0.000 0.191 157 E C 1.708 178.340 176.600 0.053 0.000 0.981 157 E CA 0.847 57.277 56.400 0.050 0.000 0.830 157 E CB 0.343 30.106 29.700 0.105 0.000 0.775 157 E HN 0.373 nan 8.360 nan 0.000 0.470 158 L N -1.361 119.864 121.223 0.004 0.000 2.878 158 L HA 0.298 4.647 4.340 0.015 0.000 0.253 158 L C 2.000 178.877 176.870 0.012 0.000 1.135 158 L CA 0.369 55.229 54.840 0.033 0.000 0.943 158 L CB 0.406 42.494 42.059 0.048 0.000 1.307 158 L HN 0.029 nan 8.230 nan 0.000 0.545 159 G N -0.105 108.684 108.800 -0.019 0.000 2.464 159 G HA2 0.086 4.056 3.960 0.015 0.000 0.217 159 G HA3 0.086 4.056 3.960 0.015 0.000 0.217 159 G C 1.314 176.206 174.900 -0.012 0.000 1.138 159 G CA 0.629 45.718 45.100 -0.019 0.000 0.793 159 G HN 0.425 nan 8.290 nan 0.000 0.539 160 G N 0.124 108.918 108.800 -0.011 0.000 2.341 160 G HA2 -0.273 3.696 3.960 0.015 0.000 0.292 160 G HA3 -0.273 3.696 3.960 0.015 0.000 0.292 160 G C 0.356 175.247 174.900 -0.015 0.000 1.021 160 G CA 0.328 45.424 45.100 -0.006 0.000 0.905 160 G HN 0.508 nan 8.290 nan 0.000 0.508 161 L N 0.204 121.409 121.223 -0.030 0.000 2.461 161 L HA 0.534 4.883 4.340 0.015 0.000 0.272 161 L C 0.999 177.853 176.870 -0.026 0.000 1.197 161 L CA 0.716 55.535 54.840 -0.035 0.000 0.836 161 L CB 0.992 43.016 42.059 -0.058 0.000 1.105 161 L HN 0.707 nan 8.230 nan 0.000 0.477 162 S N 0.132 115.820 115.700 -0.020 0.000 2.627 162 S HA 0.175 4.654 4.470 0.015 0.000 0.268 162 S C -1.024 173.572 174.600 -0.007 0.000 1.130 162 S CA -1.141 57.051 58.200 -0.013 0.000 0.819 162 S CB 1.329 64.525 63.200 -0.008 0.000 1.100 162 S HN 0.651 nan 8.310 nan 0.000 0.465 163 E N -0.048 120.150 120.200 -0.004 0.000 2.480 163 E HA 0.369 4.728 4.350 0.015 0.000 0.258 163 E C 1.378 177.984 176.600 0.010 0.000 0.984 163 E CA 1.366 57.768 56.400 0.003 0.000 0.930 163 E CB -0.381 29.321 29.700 0.003 0.000 0.936 163 E HN 1.624 nan 8.360 nan 0.000 0.466 164 G N 4.083 112.896 108.800 0.022 0.000 2.213 164 G HA2 -0.233 3.736 3.960 0.015 0.000 0.236 164 G HA3 -0.233 3.736 3.960 0.015 0.000 0.236 164 G C 0.002 174.921 174.900 0.032 0.000 0.991 164 G CA 0.039 45.157 45.100 0.030 0.000 0.629 164 G HN 0.497 nan 8.290 nan 0.000 0.517 165 K N 1.266 121.679 120.400 0.022 0.000 2.485 165 K HA 0.235 4.564 4.320 0.015 0.000 0.277 165 K C 0.494 177.115 176.600 0.036 0.000 0.990 165 K CA 0.399 56.696 56.287 0.016 0.000 0.994 165 K CB 0.573 33.074 32.500 0.001 0.000 0.906 165 K HN 0.431 nan 8.250 nan 0.000 0.488 166 K N 1.659 122.074 120.400 0.025 0.000 2.211 166 K HA 0.326 4.655 4.320 0.015 0.000 0.275 166 K C -0.542 176.045 176.600 -0.021 0.000 1.024 166 K CA -0.606 55.698 56.287 0.030 0.000 0.887 166 K CB 1.347 33.843 32.500 -0.006 0.000 1.084 166 K HN 0.154 nan 8.250 nan 0.000 0.463 167 V N 4.415 124.311 119.914 -0.030 0.000 2.487 167 V HA 0.295 4.424 4.120 0.015 0.000 0.298 167 V C -0.939 175.110 176.094 -0.075 0.000 1.028 167 V CA -1.019 61.251 62.300 -0.049 0.000 0.860 167 V CB 1.567 33.360 31.823 -0.049 0.000 0.991 167 V HN 0.547 nan 8.190 nan 0.000 0.427 168 L N 6.779 127.965 121.223 -0.061 0.000 2.287 168 L HA 0.725 5.074 4.340 0.015 0.000 0.287 168 L C -0.584 176.290 176.870 0.008 0.000 1.022 168 L CA 0.107 54.912 54.840 -0.059 0.000 0.814 168 L CB 1.615 43.629 42.059 -0.075 0.000 1.217 168 L HN 0.445 nan 8.230 nan 0.000 0.420 169 V N 4.041 123.961 119.914 0.009 0.000 2.409 169 V HA 0.550 4.679 4.120 0.015 0.000 0.291 169 V C 0.316 176.456 176.094 0.076 0.000 1.020 169 V CA -0.343 62.002 62.300 0.074 0.000 0.848 169 V CB 1.597 33.421 31.823 0.001 0.000 0.990 169 V HN 0.903 nan 8.190 nan 0.000 0.430 170 T N 1.444 116.064 114.554 0.111 0.000 2.934 170 T HA 0.648 5.007 4.350 0.015 0.000 0.283 170 T C 0.725 175.482 174.700 0.096 0.000 1.005 170 T CA 0.063 62.206 62.100 0.072 0.000 1.041 170 T CB 1.601 70.486 68.868 0.028 0.000 1.042 170 T HN 2.088 nan 8.240 nan 0.000 0.505 171 A N 0.055 122.919 122.820 0.074 0.000 2.640 171 A HA -0.069 4.260 4.320 0.015 0.000 0.300 171 A C 1.674 179.311 177.584 0.088 0.000 1.499 171 A CA 0.943 53.027 52.037 0.079 0.000 0.759 171 A CB -2.114 16.917 19.000 0.050 0.000 1.048 171 A HN 1.873 nan 8.150 nan 0.000 0.450 172 A N -0.733 122.138 122.820 0.085 0.000 2.015 172 A HA 0.327 4.657 4.320 0.015 0.000 0.219 172 A C 2.085 179.714 177.584 0.075 0.000 1.163 172 A CA 1.803 53.874 52.037 0.056 0.000 0.646 172 A CB -0.400 18.617 19.000 0.028 0.000 0.806 172 A HN 2.189 nan 8.150 nan 0.000 0.448 173 A N -0.562 122.328 122.820 0.118 0.000 2.337 173 A HA 0.521 4.850 4.320 0.015 0.000 0.227 173 A C 1.175 178.808 177.584 0.082 0.000 1.259 173 A CA 0.553 52.715 52.037 0.208 0.000 0.870 173 A CB -0.688 18.430 19.000 0.196 0.000 0.927 173 A HN 0.604 nan 8.150 nan 0.000 0.497 174 G N -1.805 107.025 108.800 0.050 0.000 2.568 174 G HA2 0.434 4.404 3.960 0.015 0.000 0.293 174 G HA3 0.434 4.404 3.960 0.015 0.000 0.293 174 G C 1.071 175.975 174.900 0.006 0.000 1.347 174 G CA 0.063 45.170 45.100 0.011 0.000 1.039 174 G HN 0.338 nan 8.290 nan 0.000 0.523 175 G N -1.263 107.554 108.800 0.029 0.000 2.514 175 G HA2 -0.216 3.753 3.960 0.015 0.000 0.217 175 G HA3 -0.216 3.753 3.960 0.015 0.000 0.217 175 G C 1.678 176.654 174.900 0.127 0.000 1.198 175 G CA 2.053 47.192 45.100 0.065 0.000 0.780 175 G HN 0.743 nan 8.290 nan 0.000 0.565 176 T N -0.094 114.573 114.554 0.188 0.000 3.035 176 T HA 0.174 4.534 4.350 0.015 0.000 0.259 176 T C 2.429 177.238 174.700 0.183 0.000 1.078 176 T CA 1.478 63.754 62.100 0.292 0.000 1.132 176 T CB -0.541 68.519 68.868 0.320 0.000 0.900 176 T HN 0.285 nan 8.240 nan 0.000 0.480 177 G N 1.466 110.341 108.800 0.125 0.000 2.442 177 G HA2 -0.282 3.688 3.960 0.015 0.000 0.219 177 G HA3 -0.282 3.688 3.960 0.015 0.000 0.219 177 G C 1.493 176.342 174.900 -0.085 0.000 1.141 177 G CA 1.186 46.313 45.100 0.045 0.000 0.763 177 G HN 0.742 nan 8.290 nan 0.000 0.554 178 Q N -0.892 118.825 119.800 -0.139 0.000 2.181 178 Q HA -0.077 4.272 4.340 0.015 0.000 0.205 178 Q C 2.114 177.897 176.000 -0.361 0.000 0.980 178 Q CA 1.377 57.021 55.803 -0.266 0.000 0.862 178 Q CB -0.483 28.065 28.738 -0.316 0.000 0.905 178 Q HN 0.441 nan 8.270 nan 0.000 0.429 179 F N 1.258 121.161 119.950 -0.078 0.000 2.270 179 F HA 0.212 4.750 4.527 0.019 0.000 0.295 179 F C 2.631 178.293 175.800 -0.230 0.000 1.087 179 F CA 0.585 58.513 58.000 -0.120 0.000 1.365 179 F CB -0.752 38.203 39.000 -0.075 0.000 1.056 179 F HN 0.178 nan 8.300 nan 0.000 0.506 180 A N -0.061 122.624 122.820 -0.225 0.000 1.940 180 A HA -0.222 4.107 4.320 0.015 0.000 0.219 180 A C 2.250 179.640 177.584 -0.324 0.000 1.176 180 A CA 1.770 53.488 52.037 -0.532 0.000 0.631 180 A CB -0.720 17.505 19.000 -1.291 0.000 0.814 180 A HN 0.264 nan 8.150 nan 0.000 0.446 181 M N 0.080 119.534 119.600 -0.244 0.000 2.084 181 M HA -0.193 4.296 4.480 0.015 0.000 0.259 181 M C 2.149 178.350 176.300 -0.164 0.000 1.072 181 M CA 2.081 57.266 55.300 -0.191 0.000 1.107 181 M CB -1.462 31.023 32.600 -0.191 0.000 1.299 181 M HN 0.566 nan 8.290 nan 0.000 0.413 182 Q N -0.447 119.267 119.800 -0.143 0.000 2.084 182 Q HA -0.157 4.192 4.340 0.015 0.000 0.202 182 Q C 2.170 178.117 176.000 -0.087 0.000 0.978 182 Q CA 1.684 57.423 55.803 -0.106 0.000 0.844 182 Q CB -0.313 28.386 28.738 -0.065 0.000 0.898 182 Q HN 0.512 nan 8.270 nan 0.000 0.426 183 L N 0.033 121.205 121.223 -0.086 0.000 2.083 183 L HA -0.180 4.169 4.340 0.015 0.000 0.209 183 L C 2.448 179.242 176.870 -0.128 0.000 1.083 183 L CA 0.844 55.616 54.840 -0.112 0.000 0.752 183 L CB -0.335 41.635 42.059 -0.149 0.000 0.899 183 L HN 0.127 nan 8.230 nan 0.000 0.433 184 S N -0.532 115.085 115.700 -0.139 0.000 2.368 184 S HA -0.129 4.351 4.470 0.015 0.000 0.225 184 S C 1.991 176.534 174.600 -0.094 0.000 1.030 184 S CA 0.989 59.117 58.200 -0.121 0.000 0.999 184 S CB -0.078 63.044 63.200 -0.130 0.000 0.844 184 S HN 0.263 nan 8.310 nan 0.000 0.459 185 K N 1.684 122.024 120.400 -0.100 0.000 2.057 185 K HA 0.017 4.346 4.320 0.015 0.000 0.207 185 K C 1.891 178.454 176.600 -0.063 0.000 1.049 185 K CA 1.139 57.375 56.287 -0.084 0.000 0.931 185 K CB -0.344 32.097 32.500 -0.098 0.000 0.714 185 K HN 0.373 nan 8.250 nan 0.000 0.440 186 K N 0.369 120.731 120.400 -0.064 0.000 2.209 186 K HA -0.028 4.301 4.320 0.015 0.000 0.204 186 K C 1.735 178.310 176.600 -0.041 0.000 1.048 186 K CA 1.067 57.327 56.287 -0.046 0.000 0.940 186 K CB -0.047 32.426 32.500 -0.045 0.000 0.729 186 K HN 0.056 nan 8.250 nan 0.000 0.451 187 A N 1.288 124.075 122.820 -0.055 0.000 2.259 187 A HA -0.013 4.317 4.320 0.015 0.000 0.208 187 A C 0.055 177.620 177.584 -0.032 0.000 1.201 187 A CA 0.286 52.295 52.037 -0.047 0.000 0.824 187 A CB -0.361 18.599 19.000 -0.066 0.000 0.838 187 A HN 0.308 nan 8.150 nan 0.000 0.485 188 K N -1.955 118.428 120.400 -0.029 0.000 3.230 188 K HA -0.171 4.158 4.320 0.015 0.000 0.285 188 K C -0.323 176.276 176.600 -0.002 0.000 1.196 188 K CA 0.541 56.820 56.287 -0.014 0.000 0.838 188 K CB -2.917 29.580 32.500 -0.006 0.000 1.262 188 K HN 0.593 nan 8.250 nan 0.000 0.492 189 C N 0.279 119.571 119.300 -0.014 0.000 2.443 189 C HA 0.246 4.715 4.460 0.015 0.000 0.369 189 C C 0.978 175.987 174.990 0.031 0.000 1.241 189 C CA -0.723 58.300 59.018 0.009 0.000 2.413 189 C CB 0.248 27.978 27.740 -0.018 0.000 2.451 189 C HN 0.382 nan 8.230 nan 0.000 0.595 190 H N 0.238 119.295 119.070 -0.022 0.000 2.668 190 H HA 0.546 5.112 4.556 0.016 0.000 0.303 190 H C -0.810 174.493 175.328 -0.042 0.000 1.074 190 H CA 0.044 56.087 56.048 -0.009 0.000 1.406 190 H CB 0.439 30.222 29.762 0.036 0.000 1.442 190 H HN 0.432 nan 8.280 nan 0.000 0.482 191 V N 7.562 127.282 119.914 -0.324 0.000 2.495 191 V HA 0.290 4.419 4.120 0.015 0.000 0.298 191 V C -0.011 175.947 176.094 -0.227 0.000 1.031 191 V CA -0.742 61.434 62.300 -0.207 0.000 0.871 191 V CB 1.440 33.162 31.823 -0.167 0.000 0.988 191 V HN 0.689 nan 8.190 nan 0.000 0.432 192 I N 3.234 123.714 120.570 -0.149 0.000 2.441 192 I HA 0.786 4.965 4.170 0.015 0.000 0.295 192 I C 0.599 176.672 176.117 -0.074 0.000 0.994 192 I CA -0.207 61.026 61.300 -0.111 0.000 1.144 192 I CB 2.005 39.906 38.000 -0.166 0.000 1.314 192 I HN 0.738 nan 8.210 nan 0.000 0.445 193 G N 2.549 111.326 108.800 -0.039 0.000 2.643 193 G HA2 0.598 4.568 3.960 0.015 0.000 0.305 193 G HA3 0.598 4.568 3.960 0.015 0.000 0.305 193 G C -0.691 174.231 174.900 0.037 0.000 1.387 193 G CA -0.511 44.583 45.100 -0.011 0.000 0.982 193 G HN 0.565 nan 8.290 nan 0.000 0.501 194 T N -1.488 113.107 114.554 0.068 0.000 2.907 194 T HA 0.704 5.063 4.350 0.015 0.000 0.284 194 T C 0.456 175.271 174.700 0.191 0.000 1.004 194 T CA -0.320 61.866 62.100 0.144 0.000 1.063 194 T CB 0.981 69.931 68.868 0.136 0.000 0.992 194 T HN 1.566 nan 8.240 nan 0.000 0.483 195 C N 0.625 120.071 119.300 0.243 0.000 3.314 195 C HA 0.839 5.308 4.460 0.015 0.000 0.344 195 C C 1.030 175.970 174.990 -0.085 0.000 1.461 195 C CA -0.197 58.919 59.018 0.163 0.000 1.249 195 C CB 0.966 28.752 27.740 0.076 0.000 1.632 195 C HN 1.073 nan 8.230 nan 0.000 0.452 196 S N -0.093 115.486 115.700 -0.201 0.000 2.593 196 S HA 0.519 4.998 4.470 0.015 0.000 0.236 196 S C 0.149 174.584 174.600 -0.275 0.000 0.991 196 S CA 0.593 58.501 58.200 -0.487 0.000 0.963 196 S CB -0.680 62.292 63.200 -0.380 0.000 0.865 196 S HN 2.257 nan 8.310 nan 0.000 0.488 197 S N -0.329 115.276 115.700 -0.158 0.000 2.570 197 S HA 0.486 4.965 4.470 0.015 0.000 0.270 197 S C -0.600 173.964 174.600 -0.059 0.000 1.149 197 S CA -0.621 57.518 58.200 -0.103 0.000 0.837 197 S CB 1.079 64.230 63.200 -0.081 0.000 1.124 197 S HN -0.077 nan 8.310 nan 0.000 0.465 198 D N 1.213 121.586 120.400 -0.045 0.000 2.178 198 D HA -0.025 4.624 4.640 0.015 0.000 0.201 198 D C 1.438 177.735 176.300 -0.005 0.000 0.980 198 D CA 1.497 55.483 54.000 -0.022 0.000 0.842 198 D CB -0.107 40.681 40.800 -0.020 0.000 0.948 198 D HN 0.698 nan 8.370 nan 0.000 0.472 199 E N 0.768 120.962 120.200 -0.009 0.000 2.072 199 E HA -0.081 4.279 4.350 0.015 0.000 0.191 199 E C 1.963 178.583 176.600 0.034 0.000 0.985 199 E CA 0.814 57.217 56.400 0.005 0.000 0.801 199 E CB -0.041 29.651 29.700 -0.013 0.000 0.750 199 E HN 0.228 nan 8.360 nan 0.000 0.452 200 K N 0.150 120.561 120.400 0.018 0.000 2.097 200 K HA -0.045 4.285 4.320 0.015 0.000 0.206 200 K C 2.290 178.958 176.600 0.113 0.000 1.049 200 K CA 1.272 57.600 56.287 0.067 0.000 0.933 200 K CB -0.113 32.399 32.500 0.021 0.000 0.717 200 K HN -0.026 nan 8.250 nan 0.000 0.442 201 S N 0.835 116.565 115.700 0.050 0.000 2.382 201 S HA -0.138 4.341 4.470 0.015 0.000 0.228 201 S C 2.087 176.707 174.600 0.033 0.000 1.027 201 S CA 1.198 59.419 58.200 0.034 0.000 0.991 201 S CB -0.168 63.039 63.200 0.011 0.000 0.823 201 S HN 0.433 nan 8.310 nan 0.000 0.469 202 A N 0.920 123.767 122.820 0.045 0.000 1.933 202 A HA -0.084 4.245 4.320 0.015 0.000 0.218 202 A C 1.879 179.502 177.584 0.066 0.000 1.175 202 A CA 1.408 53.469 52.037 0.040 0.000 0.628 202 A CB -0.832 18.192 19.000 0.040 0.000 0.814 202 A HN 0.513 nan 8.150 nan 0.000 0.444 203 F N 0.766 120.690 119.950 -0.043 0.000 2.134 203 F HA -0.151 4.383 4.527 0.012 0.000 0.299 203 F C 1.879 177.643 175.800 -0.060 0.000 1.097 203 F CA 1.618 59.587 58.000 -0.053 0.000 1.264 203 F CB -0.370 38.596 39.000 -0.057 0.000 1.001 203 F HN 0.146 nan 8.300 nan 0.000 0.479 204 L N 0.027 121.168 121.223 -0.136 0.000 2.012 204 L HA -0.269 4.080 4.340 0.015 0.000 0.210 204 L C 2.729 179.463 176.870 -0.226 0.000 1.073 204 L CA 1.930 56.625 54.840 -0.242 0.000 0.748 204 L CB -1.134 40.876 42.059 -0.083 0.000 0.891 204 L HN 0.056 nan 8.230 nan 0.000 0.431 205 K N 0.303 120.624 120.400 -0.131 0.000 2.103 205 K HA -0.184 4.145 4.320 0.015 0.000 0.207 205 K C 2.350 178.867 176.600 -0.138 0.000 1.048 205 K CA 1.658 57.880 56.287 -0.109 0.000 0.930 205 K CB -0.621 31.844 32.500 -0.059 0.000 0.716 205 K HN 0.682 nan 8.250 nan 0.000 0.444 206 S N 0.193 115.794 115.700 -0.166 0.000 2.447 206 S HA 0.013 4.492 4.470 0.015 0.000 0.233 206 S C 1.809 176.271 174.600 -0.231 0.000 1.006 206 S CA 1.273 59.375 58.200 -0.164 0.000 0.957 206 S CB -0.370 62.758 63.200 -0.121 0.000 0.773 206 S HN 0.503 nan 8.310 nan 0.000 0.507 207 L N 0.797 121.814 121.223 -0.344 0.000 2.592 207 L HA 0.330 4.679 4.340 0.015 0.000 0.227 207 L C 1.737 178.475 176.870 -0.219 0.000 1.127 207 L CA 0.367 55.007 54.840 -0.332 0.000 0.884 207 L CB -0.532 41.237 42.059 -0.483 0.000 1.065 207 L HN 0.612 nan 8.230 nan 0.000 0.457 208 G N -0.393 108.298 108.800 -0.181 0.000 2.131 208 G HA2 -0.286 3.683 3.960 0.015 0.000 0.223 208 G HA3 -0.286 3.683 3.960 0.015 0.000 0.223 208 G C 0.337 175.147 174.900 -0.150 0.000 0.990 208 G CA -0.049 44.968 45.100 -0.140 0.000 0.671 208 G HN 0.313 nan 8.290 nan 0.000 0.521 209 C N 1.284 120.484 119.300 -0.166 0.000 2.523 209 C HA 0.257 4.726 4.460 0.015 0.000 0.406 209 C C 1.938 176.836 174.990 -0.153 0.000 1.449 209 C CA 0.616 59.538 59.018 -0.160 0.000 1.588 209 C CB -0.433 27.224 27.740 -0.137 0.000 2.514 209 C HN 0.555 nan 8.230 nan 0.000 0.606 210 D N 2.162 122.429 120.400 -0.222 0.000 2.149 210 D HA -0.048 4.601 4.640 0.015 0.000 0.201 210 D C 0.922 177.158 176.300 -0.107 0.000 0.972 210 D CA 1.197 55.047 54.000 -0.249 0.000 0.835 210 D CB 0.132 40.520 40.800 -0.687 0.000 0.966 210 D HN 0.497 nan 8.370 nan 0.000 0.476 211 R N 0.618 121.073 120.500 -0.075 0.000 2.734 211 R HA 0.284 4.633 4.340 0.015 0.000 0.268 211 R C -2.894 173.416 176.300 0.017 0.000 1.785 211 R CA -1.967 54.157 56.100 0.040 0.000 1.461 211 R CB 1.084 31.502 30.300 0.196 0.000 1.308 211 R HN -0.176 nan 8.270 nan 0.000 0.586 212 P HA 0.189 nan 4.420 nan 0.000 0.268 212 P C -0.603 176.718 177.300 0.036 0.000 1.205 212 P CA 0.087 63.191 63.100 0.007 0.000 0.771 212 P CB 0.735 32.432 31.700 -0.004 0.000 0.858 213 I N 2.211 122.812 120.570 0.051 0.000 2.468 213 I HA 0.255 4.434 4.170 0.015 0.000 0.285 213 I C 0.102 176.262 176.117 0.072 0.000 1.039 213 I CA -0.858 60.484 61.300 0.070 0.000 1.074 213 I CB 1.699 39.756 38.000 0.095 0.000 1.228 213 I HN 0.207 nan 8.210 nan 0.000 0.436 214 N N 6.027 124.743 118.700 0.027 0.000 2.415 214 N HA -0.000 4.749 4.740 0.015 0.000 0.250 214 N C 0.580 176.071 175.510 -0.033 0.000 1.127 214 N CA -0.117 52.907 53.050 -0.045 0.000 0.945 214 N CB 0.452 38.899 38.487 -0.067 0.000 1.196 214 N HN 0.550 nan 8.380 nan 0.000 0.499 215 Y N 2.924 123.232 120.300 0.013 0.000 2.574 215 Y HA 0.174 4.732 4.550 0.014 0.000 0.294 215 Y C 1.265 177.173 175.900 0.013 0.000 1.142 215 Y CA 0.599 58.708 58.100 0.015 0.000 1.314 215 Y CB 0.039 38.508 38.460 0.016 0.000 0.991 215 Y HN 0.222 nan 8.280 nan 0.000 0.555 216 K N 0.517 120.736 120.400 -0.301 0.000 2.296 216 K HA 0.017 4.346 4.320 0.015 0.000 0.200 216 K C 1.542 178.108 176.600 -0.057 0.000 1.048 216 K CA 1.465 57.651 56.287 -0.168 0.000 0.966 216 K CB -0.287 32.053 32.500 -0.266 0.000 0.754 216 K HN 0.649 nan 8.250 nan 0.000 0.466 217 T N -2.929 111.596 114.554 -0.049 0.000 2.975 217 T HA 0.179 4.538 4.350 0.015 0.000 0.257 217 T C 0.259 174.964 174.700 0.010 0.000 1.003 217 T CA -0.400 61.689 62.100 -0.018 0.000 0.932 217 T CB 0.641 69.492 68.868 -0.029 0.000 1.087 217 T HN 0.039 nan 8.240 nan 0.000 0.512 218 E N 2.146 122.363 120.200 0.030 0.000 2.278 218 E HA 0.378 4.737 4.350 0.015 0.000 0.272 218 E C -3.035 173.610 176.600 0.074 0.000 0.890 218 E CA -2.604 53.823 56.400 0.046 0.000 0.770 218 E CB 2.307 32.033 29.700 0.044 0.000 1.212 218 E HN 0.007 nan 8.360 nan 0.000 0.415 219 P HA -0.002 nan 4.420 nan 0.000 0.269 219 P C 0.848 178.191 177.300 0.072 0.000 1.252 219 P CA -0.024 63.117 63.100 0.069 0.000 0.780 219 P CB 1.168 32.898 31.700 0.050 0.000 0.829 220 V N 4.439 124.403 119.914 0.084 0.000 2.332 220 V HA -0.212 3.917 4.120 0.015 0.000 0.248 220 V C 2.733 178.861 176.094 0.057 0.000 1.055 220 V CA 2.749 65.094 62.300 0.074 0.000 1.038 220 V CB -1.520 30.339 31.823 0.060 0.000 0.651 220 V HN 0.656 nan 8.190 nan 0.000 0.450 221 G N -0.591 108.234 108.800 0.042 0.000 2.440 221 G HA2 -0.245 3.724 3.960 0.015 0.000 0.218 221 G HA3 -0.245 3.724 3.960 0.015 0.000 0.218 221 G C 1.687 176.612 174.900 0.042 0.000 1.154 221 G CA 1.583 46.703 45.100 0.032 0.000 0.767 221 G HN 0.486 nan 8.290 nan 0.000 0.552 222 T N 0.745 115.325 114.554 0.044 0.000 2.812 222 T HA -0.063 4.296 4.350 0.015 0.000 0.264 222 T C 2.576 177.308 174.700 0.054 0.000 1.042 222 T CA 1.051 63.175 62.100 0.041 0.000 1.140 222 T CB -0.215 68.674 68.868 0.034 0.000 0.870 222 T HN 0.064 nan 8.240 nan 0.000 0.445 223 V N 1.800 121.757 119.914 0.072 0.000 2.287 223 V HA -0.155 3.974 4.120 0.015 0.000 0.248 223 V C 2.486 178.676 176.094 0.159 0.000 1.053 223 V CA 1.574 63.935 62.300 0.102 0.000 1.027 223 V CB -0.741 31.155 31.823 0.121 0.000 0.646 223 V HN 0.435 nan 8.190 nan 0.000 0.447 224 L N -0.401 120.915 121.223 0.156 0.000 2.027 224 L HA -0.174 4.176 4.340 0.015 0.000 0.206 224 L C 2.801 179.768 176.870 0.162 0.000 1.074 224 L CA 1.618 56.583 54.840 0.207 0.000 0.745 224 L CB -0.736 41.381 42.059 0.096 0.000 0.898 224 L HN 0.197 nan 8.230 nan 0.000 0.433 225 K N -0.606 119.845 120.400 0.085 0.000 2.097 225 K HA -0.171 4.158 4.320 0.015 0.000 0.206 225 K C 1.997 178.615 176.600 0.030 0.000 1.049 225 K CA 1.286 57.603 56.287 0.050 0.000 0.933 225 K CB -0.451 32.067 32.500 0.030 0.000 0.717 225 K HN 0.530 nan 8.250 nan 0.000 0.442 226 Q N -0.278 119.535 119.800 0.021 0.000 2.123 226 Q HA 0.020 4.369 4.340 0.015 0.000 0.196 226 Q C 2.054 178.007 176.000 -0.078 0.000 0.958 226 Q CA 1.224 57.016 55.803 -0.019 0.000 0.841 226 Q CB 0.129 28.859 28.738 -0.013 0.000 0.915 226 Q HN 0.554 nan 8.270 nan 0.000 0.455 227 E N -0.702 119.427 120.200 -0.118 0.000 2.400 227 E HA -0.023 4.336 4.350 0.015 0.000 0.195 227 E C -0.365 175.782 176.600 -0.756 0.000 1.012 227 E CA 0.367 56.526 56.400 -0.401 0.000 0.875 227 E CB 0.551 29.993 29.700 -0.430 0.000 0.859 227 E HN 0.288 nan 8.360 nan 0.000 0.498 228 Y N -0.032 120.258 120.300 -0.018 0.000 2.473 228 Y HA 0.199 4.758 4.550 0.016 0.000 0.345 228 Y C -1.881 174.004 175.900 -0.026 0.000 0.932 228 Y CA -1.944 56.139 58.100 -0.030 0.000 1.124 228 Y CB 0.794 39.242 38.460 -0.019 0.000 1.162 228 Y HN 0.028 nan 8.280 nan 0.000 0.629 229 P HA -0.194 nan 4.420 nan 0.000 0.218 229 P C 0.659 177.977 177.300 0.029 0.000 1.148 229 P CA 1.619 64.732 63.100 0.021 0.000 0.822 229 P CB 0.548 32.241 31.700 -0.013 0.000 0.784 230 E N -0.491 119.728 120.200 0.033 0.000 2.489 230 E HA 0.255 4.614 4.350 0.015 0.000 0.193 230 E C 0.940 177.561 176.600 0.034 0.000 1.057 230 E CA 0.218 56.633 56.400 0.025 0.000 0.866 230 E CB -0.056 29.652 29.700 0.014 0.000 0.916 230 E HN 0.241 nan 8.360 nan 0.000 0.500 231 G N 0.792 109.630 108.800 0.063 0.000 2.655 231 G HA2 -0.205 3.764 3.960 0.015 0.000 0.680 231 G HA3 -0.205 3.764 3.960 0.015 0.000 0.680 231 G C -0.322 174.593 174.900 0.026 0.000 1.302 231 G CA -0.495 44.630 45.100 0.042 0.000 0.872 231 G HN 0.325 nan 8.290 nan 0.000 0.540 232 V N -2.622 117.277 119.914 -0.024 0.000 2.732 232 V HA 0.803 4.932 4.120 0.015 0.000 0.310 232 V C 0.674 176.746 176.094 -0.036 0.000 1.053 232 V CA 0.220 62.485 62.300 -0.059 0.000 0.957 232 V CB 2.029 33.780 31.823 -0.119 0.000 1.018 232 V HN 0.728 nan 8.190 nan 0.000 0.452 233 D N 1.572 121.955 120.400 -0.028 0.000 2.271 233 D HA 0.158 4.807 4.640 0.015 0.000 0.206 233 D C 0.258 176.549 176.300 -0.015 0.000 0.967 233 D CA 1.176 55.166 54.000 -0.016 0.000 0.867 233 D CB 1.197 41.992 40.800 -0.008 0.000 0.960 233 D HN 0.448 nan 8.370 nan 0.000 0.509 234 V N 1.182 121.084 119.914 -0.019 0.000 2.808 234 V HA 0.290 4.419 4.120 0.015 0.000 0.308 234 V C -0.440 175.652 176.094 -0.003 0.000 1.099 234 V CA -0.864 61.433 62.300 -0.005 0.000 0.920 234 V CB 2.973 34.795 31.823 -0.000 0.000 1.014 234 V HN -0.273 nan 8.190 nan 0.000 0.425 235 V N 3.905 123.827 119.914 0.012 0.000 2.487 235 V HA 0.382 4.511 4.120 0.015 0.000 0.298 235 V C -1.133 175.014 176.094 0.087 0.000 1.028 235 V CA -0.723 61.594 62.300 0.028 0.000 0.860 235 V CB 1.809 33.625 31.823 -0.012 0.000 0.991 235 V HN 0.820 nan 8.190 nan 0.000 0.427 236 Y N 3.761 124.046 120.300 -0.025 0.000 2.751 236 Y HA 0.420 4.978 4.550 0.014 0.000 0.333 236 Y C 0.427 176.338 175.900 0.017 0.000 1.122 236 Y CA -0.169 57.922 58.100 -0.014 0.000 1.367 236 Y CB 0.439 38.877 38.460 -0.036 0.000 1.242 236 Y HN 0.609 nan 8.280 nan 0.000 0.505 237 E N 2.861 123.021 120.200 -0.067 0.000 2.081 237 E HA 0.240 4.599 4.350 0.015 0.000 0.276 237 E C -0.355 176.235 176.600 -0.017 0.000 0.950 237 E CA 0.025 56.436 56.400 0.019 0.000 0.776 237 E CB 1.673 31.443 29.700 0.118 0.000 1.094 237 E HN 0.663 nan 8.360 nan 0.000 0.402 238 S N 2.107 117.805 115.700 -0.002 0.000 2.578 238 S HA 0.083 4.563 4.470 0.015 0.000 0.228 238 S C 1.288 175.879 174.600 -0.015 0.000 1.022 238 S CA -0.211 57.978 58.200 -0.018 0.000 0.967 238 S CB 0.826 64.025 63.200 -0.003 0.000 0.914 238 S HN 0.314 nan 8.310 nan 0.000 0.515 239 V N 0.785 120.709 119.914 0.017 0.000 2.788 239 V HA 0.365 4.495 4.120 0.015 0.000 0.241 239 V C 1.380 177.500 176.094 0.043 0.000 1.083 239 V CA 0.841 63.130 62.300 -0.018 0.000 1.103 239 V CB -0.625 31.166 31.823 -0.054 0.000 0.800 239 V HN 0.562 nan 8.190 nan 0.000 0.476 240 G N -0.344 108.533 108.800 0.128 0.000 2.693 240 G HA2 0.260 4.229 3.960 0.015 0.000 0.226 240 G HA3 0.260 4.229 3.960 0.015 0.000 0.226 240 G C 0.646 175.599 174.900 0.088 0.000 1.354 240 G CA -0.377 44.796 45.100 0.122 0.000 0.873 240 G HN 1.658 nan 8.290 nan 0.000 0.562 241 G N -1.059 107.755 108.800 0.024 0.000 2.596 241 G HA2 0.121 4.090 3.960 0.015 0.000 0.295 241 G HA3 0.121 4.090 3.960 0.015 0.000 0.295 241 G C 1.813 176.766 174.900 0.088 0.000 1.240 241 G CA 2.590 47.710 45.100 0.034 0.000 0.985 241 G HN 2.561 nan 8.290 nan 0.000 0.555 242 A N -1.790 121.057 122.820 0.044 0.000 1.972 242 A HA 0.097 4.426 4.320 0.015 0.000 0.219 242 A C 2.478 180.079 177.584 0.027 0.000 1.169 242 A CA 3.255 55.313 52.037 0.035 0.000 0.635 242 A CB -0.361 18.644 19.000 0.009 0.000 0.810 242 A HN 1.327 nan 8.150 nan 0.000 0.446 243 M N -1.526 118.078 119.600 0.007 0.000 2.132 243 M HA -0.025 4.464 4.480 0.015 0.000 0.263 243 M C 1.793 178.119 176.300 0.043 0.000 1.065 243 M CA 1.678 56.967 55.300 -0.019 0.000 1.122 243 M CB -0.662 31.891 32.600 -0.079 0.000 1.365 243 M HN 0.455 nan 8.290 nan 0.000 0.411 244 F N 0.802 120.729 119.950 -0.038 0.000 2.126 244 F HA -0.269 4.267 4.527 0.015 0.000 0.299 244 F C 1.721 177.508 175.800 -0.022 0.000 1.096 244 F CA 2.140 60.127 58.000 -0.022 0.000 1.255 244 F CB -0.508 38.481 39.000 -0.018 0.000 0.997 244 F HN 0.211 nan 8.300 nan 0.000 0.479 245 D N 0.648 121.098 120.400 0.084 0.000 2.097 245 D HA -0.187 4.462 4.640 0.015 0.000 0.195 245 D C 2.492 178.732 176.300 -0.100 0.000 0.989 245 D CA 1.627 55.616 54.000 -0.017 0.000 0.827 245 D CB -0.638 40.197 40.800 0.058 0.000 0.966 245 D HN 0.343 nan 8.370 nan 0.000 0.456 246 L N 0.677 121.863 121.223 -0.062 0.000 2.046 246 L HA -0.161 4.188 4.340 0.015 0.000 0.208 246 L C 2.544 179.355 176.870 -0.097 0.000 1.077 246 L CA 1.170 55.974 54.840 -0.060 0.000 0.747 246 L CB -0.396 41.642 42.059 -0.035 0.000 0.896 246 L HN -0.016 nan 8.230 nan 0.000 0.432 247 A N -0.464 122.273 122.820 -0.138 0.000 1.933 247 A HA -0.140 4.190 4.320 0.015 0.000 0.218 247 A C 2.320 179.779 177.584 -0.208 0.000 1.175 247 A CA 1.624 53.567 52.037 -0.156 0.000 0.628 247 A CB -0.763 18.146 19.000 -0.151 0.000 0.814 247 A HN 0.197 nan 8.150 nan 0.000 0.444 248 V N 0.742 120.458 119.914 -0.331 0.000 2.287 248 V HA -0.268 3.861 4.120 0.015 0.000 0.248 248 V C 2.157 178.156 176.094 -0.159 0.000 1.053 248 V CA 2.370 64.489 62.300 -0.303 0.000 1.027 248 V CB -0.836 30.748 31.823 -0.398 0.000 0.646 248 V HN 0.494 nan 8.190 nan 0.000 0.447 249 D N 0.386 120.711 120.400 -0.125 0.000 2.182 249 D HA -0.104 4.545 4.640 0.015 0.000 0.201 249 D C 1.987 178.256 176.300 -0.051 0.000 0.986 249 D CA 1.573 55.531 54.000 -0.069 0.000 0.847 249 D CB -0.206 40.565 40.800 -0.048 0.000 0.942 249 D HN 0.486 nan 8.370 nan 0.000 0.467 250 A N 0.051 122.835 122.820 -0.060 0.000 2.238 250 A HA 0.108 4.437 4.320 0.015 0.000 0.208 250 A C 1.046 178.606 177.584 -0.040 0.000 1.177 250 A CA -0.146 51.869 52.037 -0.037 0.000 0.804 250 A CB -0.290 18.688 19.000 -0.037 0.000 0.823 250 A HN 0.146 nan 8.150 nan 0.000 0.482 251 L N 0.730 121.919 121.223 -0.056 0.000 2.490 251 L HA 0.263 4.612 4.340 0.015 0.000 0.274 251 L C 1.029 177.884 176.870 -0.026 0.000 1.201 251 L CA -0.417 54.395 54.840 -0.047 0.000 0.869 251 L CB 0.590 42.614 42.059 -0.057 0.000 1.123 251 L HN 0.347 nan 8.230 nan 0.000 0.484 252 A N 2.884 125.694 122.820 -0.018 0.000 2.280 252 A HA 0.346 4.675 4.320 0.015 0.000 0.268 252 A C 0.341 177.921 177.584 -0.008 0.000 1.111 252 A CA -0.433 51.600 52.037 -0.007 0.000 0.814 252 A CB 0.102 19.100 19.000 -0.002 0.000 1.093 252 A HN 0.687 nan 8.150 nan 0.000 0.498 253 T N 1.369 115.921 114.554 -0.004 0.000 2.908 253 T HA 0.213 4.572 4.350 0.015 0.000 0.301 253 T C 0.531 175.230 174.700 -0.002 0.000 1.019 253 T CA 1.044 63.142 62.100 -0.003 0.000 1.152 253 T CB -0.008 68.859 68.868 -0.001 0.000 0.966 253 T HN 0.664 nan 8.240 nan 0.000 0.540 254 K N -0.200 120.200 120.400 -0.001 0.000 3.407 254 K HA -0.145 4.184 4.320 0.015 0.000 0.312 254 K C 0.873 177.473 176.600 0.001 0.000 1.302 254 K CA 0.558 56.846 56.287 0.002 0.000 0.931 254 K CB -1.638 30.865 32.500 0.004 0.000 1.257 254 K HN 0.880 nan 8.250 nan 0.000 0.454 255 G N 0.911 109.708 108.800 -0.005 0.000 2.554 255 G HA2 0.239 4.208 3.960 0.015 0.000 0.238 255 G HA3 0.239 4.208 3.960 0.015 0.000 0.238 255 G C -0.358 174.539 174.900 -0.005 0.000 1.259 255 G CA -0.304 44.791 45.100 -0.009 0.000 0.843 255 G HN 0.189 nan 8.290 nan 0.000 0.582 256 R N 0.868 121.367 120.500 -0.002 0.000 2.439 256 R HA 0.345 4.694 4.340 0.015 0.000 0.310 256 R C -0.844 175.461 176.300 0.008 0.000 0.955 256 R CA -0.725 55.381 56.100 0.010 0.000 0.853 256 R CB 2.121 32.434 30.300 0.021 0.000 1.171 256 R HN 0.418 nan 8.270 nan 0.000 0.449 257 L N 4.858 126.087 121.223 0.010 0.000 2.272 257 L HA 0.448 4.797 4.340 0.015 0.000 0.289 257 L C -0.744 176.162 176.870 0.060 0.000 1.032 257 L CA -0.812 54.036 54.840 0.012 0.000 0.810 257 L CB 0.758 42.795 42.059 -0.036 0.000 1.205 257 L HN 0.534 nan 8.230 nan 0.000 0.422 258 I N 6.285 126.886 120.570 0.051 0.000 2.315 258 I HA 0.167 4.346 4.170 0.015 0.000 0.291 258 I C 0.095 176.244 176.117 0.054 0.000 1.006 258 I CA -0.500 60.830 61.300 0.051 0.000 1.265 258 I CB 1.526 39.521 38.000 -0.008 0.000 1.387 258 I HN 0.241 nan 8.210 nan 0.000 0.475 259 V N 7.506 127.501 119.914 0.135 0.000 2.352 259 V HA 0.121 4.250 4.120 0.015 0.000 0.253 259 V C 1.472 177.641 176.094 0.125 0.000 1.083 259 V CA -0.016 62.388 62.300 0.173 0.000 0.993 259 V CB 0.800 32.765 31.823 0.236 0.000 1.111 259 V HN 0.518 nan 8.190 nan 0.000 0.490 260 I N 2.893 123.455 120.570 -0.013 0.000 2.703 260 I HA 0.306 4.485 4.170 0.015 0.000 0.259 260 I C 1.169 177.302 176.117 0.027 0.000 1.151 260 I CA 1.066 62.327 61.300 -0.066 0.000 1.470 260 I CB -0.186 37.532 38.000 -0.468 0.000 1.112 260 I HN 0.718 nan 8.210 nan 0.000 0.437 261 G N 0.860 109.681 108.800 0.033 0.000 2.441 261 G HA2 0.448 4.418 3.960 0.015 0.000 0.294 261 G HA3 0.448 4.418 3.960 0.015 0.000 0.294 261 G C -1.711 173.206 174.900 0.029 0.000 1.393 261 G CA -0.515 44.560 45.100 -0.042 0.000 0.796 261 G HN 0.030 nan 8.290 nan 0.000 0.494 262 F N -0.650 119.320 119.950 0.033 0.000 2.824 262 F HA 0.446 4.984 4.527 0.018 0.000 0.368 262 F C 0.717 176.164 175.800 -0.587 0.000 1.398 262 F CA -0.922 56.988 58.000 -0.150 0.000 1.142 262 F CB 0.043 39.010 39.000 -0.054 0.000 1.997 262 F HN 0.470 nan 8.300 nan 0.000 0.598 263 I N 1.044 121.171 120.570 -0.739 0.000 2.530 263 I HA -0.239 3.940 4.170 0.015 0.000 0.257 263 I C 2.184 178.059 176.117 -0.404 0.000 1.179 263 I CA 1.914 62.582 61.300 -1.053 0.000 1.440 263 I CB 0.245 37.938 38.000 -0.511 0.000 1.087 263 I HN 0.650 nan 8.210 nan 0.000 0.440 264 S N -0.239 115.363 115.700 -0.163 0.000 2.500 264 S HA -0.051 4.428 4.470 0.015 0.000 0.239 264 S C 1.728 176.367 174.600 0.065 0.000 0.989 264 S CA 0.839 59.035 58.200 -0.006 0.000 0.951 264 S CB -0.482 62.720 63.200 0.004 0.000 0.759 264 S HN 0.561 nan 8.310 nan 0.000 0.523 265 G N -0.995 107.867 108.800 0.103 0.000 2.939 265 G HA2 0.210 4.179 3.960 0.015 0.000 0.216 265 G HA3 0.210 4.179 3.960 0.015 0.000 0.216 265 G C 0.836 175.954 174.900 0.363 0.000 1.125 265 G CA -0.203 45.038 45.100 0.235 0.000 0.766 265 G HN 0.427 nan 8.290 nan 0.000 0.541 266 Y N 1.455 121.888 120.300 0.223 0.000 2.274 266 Y HA -0.081 4.477 4.550 0.014 0.000 0.290 266 Y C 2.768 178.719 175.900 0.085 0.000 1.145 266 Y CA 0.625 58.830 58.100 0.176 0.000 1.203 266 Y CB -0.538 38.061 38.460 0.231 0.000 0.984 266 Y HN 0.321 nan 8.280 nan 0.000 0.533 267 Q N -0.184 119.728 119.800 0.187 0.000 2.378 267 Q HA -0.025 4.324 4.340 0.015 0.000 0.205 267 Q C 1.071 177.116 176.000 0.076 0.000 0.954 267 Q CA 0.805 56.637 55.803 0.048 0.000 0.901 267 Q CB -0.176 28.541 28.738 -0.034 0.000 0.981 267 Q HN 0.450 nan 8.270 nan 0.000 0.483 268 T N -1.829 112.792 114.554 0.112 0.000 2.813 268 T HA 0.082 4.441 4.350 0.015 0.000 0.297 268 T C -1.946 172.804 174.700 0.083 0.000 1.036 268 T CA -1.523 60.630 62.100 0.089 0.000 1.044 268 T CB 0.687 69.611 68.868 0.094 0.000 0.993 268 T HN -0.189 nan 8.240 nan 0.000 0.535 269 P HA -0.048 nan 4.420 nan 0.000 0.218 269 P C 1.653 178.988 177.300 0.058 0.000 1.148 269 P CA 1.451 64.582 63.100 0.052 0.000 0.822 269 P CB -0.164 31.559 31.700 0.038 0.000 0.784 270 T N -6.100 108.493 114.554 0.064 0.000 3.057 270 T HA 0.306 4.665 4.350 0.015 0.000 0.254 270 T C 1.616 176.380 174.700 0.107 0.000 1.094 270 T CA 0.651 62.790 62.100 0.066 0.000 1.088 270 T CB -0.648 68.246 68.868 0.044 0.000 0.934 270 T HN 0.211 nan 8.240 nan 0.000 0.497 271 G N 1.275 110.164 108.800 0.149 0.000 2.179 271 G HA2 -0.200 3.769 3.960 0.015 0.000 0.260 271 G HA3 -0.200 3.769 3.960 0.015 0.000 0.260 271 G C -0.064 175.061 174.900 0.374 0.000 0.977 271 G CA 0.300 45.551 45.100 0.253 0.000 0.641 271 G HN 0.644 nan 8.290 nan 0.000 0.533 272 L N 0.545 121.897 121.223 0.213 0.000 2.379 272 L HA 0.730 5.079 4.340 0.015 0.000 0.269 272 L C 0.655 177.566 176.870 0.068 0.000 1.084 272 L CA -0.625 54.279 54.840 0.107 0.000 0.802 272 L CB 1.816 43.854 42.059 -0.036 0.000 1.175 272 L HN 0.142 nan 8.230 nan 0.000 0.448 273 S N 1.110 116.784 115.700 -0.043 0.000 2.472 273 S HA 0.583 5.063 4.470 0.015 0.000 0.303 273 S C -2.426 172.116 174.600 -0.097 0.000 1.099 273 S CA -1.344 56.838 58.200 -0.030 0.000 1.077 273 S CB 1.317 64.518 63.200 0.002 0.000 1.031 273 S HN 0.308 nan 8.310 nan 0.000 0.487 274 P HA 0.272 nan 4.420 nan 0.000 0.271 274 P C -0.977 176.296 177.300 -0.046 0.000 1.220 274 P CA -0.383 62.689 63.100 -0.047 0.000 0.768 274 P CB 0.541 32.233 31.700 -0.013 0.000 0.848 275 V N -0.111 119.769 119.914 -0.055 0.000 3.001 275 V HA 0.532 4.661 4.120 0.015 0.000 0.314 275 V C -0.155 175.956 176.094 0.029 0.000 1.099 275 V CA -0.996 61.305 62.300 0.001 0.000 0.989 275 V CB 2.518 34.312 31.823 -0.047 0.000 1.040 275 V HN 0.253 nan 8.190 nan 0.000 0.434 276 K N 1.963 122.405 120.400 0.071 0.000 2.363 276 K HA 0.576 4.905 4.320 0.015 0.000 0.240 276 K C 0.531 177.173 176.600 0.070 0.000 1.169 276 K CA 0.265 56.584 56.287 0.052 0.000 1.131 276 K CB 1.086 33.612 32.500 0.043 0.000 1.771 276 K HN 0.895 nan 8.250 nan 0.000 0.380 277 A N 0.898 123.758 122.820 0.065 0.000 2.348 277 A HA 0.143 4.473 4.320 0.015 0.000 0.224 277 A C 1.878 179.492 177.584 0.050 0.000 1.227 277 A CA 0.264 52.353 52.037 0.088 0.000 0.885 277 A CB 0.028 19.078 19.000 0.085 0.000 0.933 277 A HN 0.607 nan 8.150 nan 0.000 0.506 278 G N 0.495 109.313 108.800 0.031 0.000 2.462 278 G HA2 -0.190 3.779 3.960 0.015 0.000 0.220 278 G HA3 -0.190 3.779 3.960 0.015 0.000 0.220 278 G C 1.371 176.284 174.900 0.021 0.000 1.121 278 G CA 1.788 46.899 45.100 0.020 0.000 0.758 278 G HN 0.712 nan 8.290 nan 0.000 0.559 279 T N -1.647 112.921 114.554 0.024 0.000 3.134 279 T HA 0.311 4.670 4.350 0.015 0.000 0.260 279 T C 1.885 176.597 174.700 0.021 0.000 1.027 279 T CA 0.065 62.176 62.100 0.018 0.000 0.913 279 T CB 0.350 69.226 68.868 0.013 0.000 1.046 279 T HN 0.038 nan 8.240 nan 0.000 0.553 280 L N 2.313 123.558 121.223 0.036 0.000 1.994 280 L HA 0.179 4.528 4.340 0.015 0.000 0.208 280 L C -0.943 175.945 176.870 0.029 0.000 1.071 280 L CA 1.831 56.697 54.840 0.043 0.000 0.745 280 L CB -1.164 40.949 42.059 0.090 0.000 0.892 280 L HN 0.090 nan 8.230 nan 0.000 0.431 281 P HA -0.147 nan 4.420 nan 0.000 0.216 281 P C 1.542 178.850 177.300 0.014 0.000 1.150 281 P CA 1.992 65.105 63.100 0.022 0.000 0.837 281 P CB -0.211 31.500 31.700 0.019 0.000 0.786 282 A N -0.020 122.807 122.820 0.011 0.000 1.902 282 A HA -0.218 4.111 4.320 0.015 0.000 0.217 282 A C 2.090 179.676 177.584 0.003 0.000 1.181 282 A CA 1.736 53.777 52.037 0.007 0.000 0.623 282 A CB -1.007 17.997 19.000 0.006 0.000 0.818 282 A HN 0.141 nan 8.150 nan 0.000 0.443 283 K N -0.360 120.040 120.400 0.000 0.000 2.097 283 K HA -0.010 4.319 4.320 0.015 0.000 0.206 283 K C 1.853 178.447 176.600 -0.009 0.000 1.049 283 K CA 1.271 57.553 56.287 -0.008 0.000 0.933 283 K CB -0.363 32.126 32.500 -0.019 0.000 0.717 283 K HN 0.456 nan 8.250 nan 0.000 0.442 284 L N 0.899 122.120 121.223 -0.003 0.000 2.056 284 L HA -0.164 4.185 4.340 0.015 0.000 0.207 284 L C 2.486 179.358 176.870 0.003 0.000 1.078 284 L CA 0.796 55.636 54.840 -0.000 0.000 0.749 284 L CB -0.383 41.682 42.059 0.011 0.000 0.901 284 L HN 0.211 nan 8.230 nan 0.000 0.433 285 L N -0.062 121.164 121.223 0.005 0.000 2.017 285 L HA -0.247 4.102 4.340 0.015 0.000 0.208 285 L C 2.886 179.757 176.870 0.002 0.000 1.073 285 L CA 1.452 56.295 54.840 0.005 0.000 0.745 285 L CB -0.206 41.856 42.059 0.006 0.000 0.894 285 L HN -0.012 nan 8.230 nan 0.000 0.432 286 K N -0.175 120.225 120.400 0.000 0.000 2.211 286 K HA -0.128 4.201 4.320 0.015 0.000 0.204 286 K C 1.797 178.395 176.600 -0.002 0.000 1.047 286 K CA 1.589 57.876 56.287 -0.001 0.000 0.935 286 K CB -0.386 32.112 32.500 -0.003 0.000 0.728 286 K HN 0.527 nan 8.250 nan 0.000 0.452 287 K N -0.509 119.888 120.400 -0.004 0.000 2.358 287 K HA 0.226 4.555 4.320 0.015 0.000 0.200 287 K C 0.201 176.799 176.600 -0.002 0.000 1.030 287 K CA 0.165 56.449 56.287 -0.005 0.000 1.097 287 K CB 0.798 33.292 32.500 -0.011 0.000 0.862 287 K HN 0.070 nan 8.250 nan 0.000 0.534 288 S N 0.798 116.499 115.700 0.001 0.000 3.549 288 S HA -0.218 4.261 4.470 0.015 0.000 0.366 288 S C -0.022 174.581 174.600 0.005 0.000 1.012 288 S CA 0.624 58.826 58.200 0.004 0.000 1.141 288 S CB -1.218 61.984 63.200 0.005 0.000 0.910 288 S HN 0.579 nan 8.310 nan 0.000 0.471 289 A N 0.850 123.671 122.820 0.002 0.000 2.282 289 A HA 0.916 5.246 4.320 0.015 0.000 0.324 289 A C 0.325 177.914 177.584 0.009 0.000 1.119 289 A CA 0.100 52.137 52.037 0.001 0.000 0.880 289 A CB 1.429 20.422 19.000 -0.012 0.000 1.294 289 A HN 1.154 nan 8.150 nan 0.000 0.493 290 S N -1.135 114.573 115.700 0.012 0.000 2.569 290 S HA 0.703 5.182 4.470 0.015 0.000 0.280 290 S C -1.279 173.344 174.600 0.038 0.000 1.111 290 S CA -0.619 57.599 58.200 0.029 0.000 0.887 290 S CB 1.459 64.682 63.200 0.038 0.000 1.095 290 S HN 0.969 nan 8.310 nan 0.000 0.476 291 V N 2.356 122.310 119.914 0.066 0.000 2.407 291 V HA 0.603 4.732 4.120 0.015 0.000 0.291 291 V C -0.734 175.430 176.094 0.117 0.000 1.018 291 V CA -0.323 62.041 62.300 0.107 0.000 0.842 291 V CB 1.143 33.062 31.823 0.159 0.000 0.996 291 V HN 0.965 nan 8.190 nan 0.000 0.426 292 Q N 3.798 123.674 119.800 0.126 0.000 2.327 292 Q HA 0.681 5.030 4.340 0.015 0.000 0.270 292 Q C -0.001 176.105 176.000 0.176 0.000 1.022 292 Q CA -0.089 55.798 55.803 0.139 0.000 0.773 292 Q CB 1.846 30.661 28.738 0.128 0.000 1.251 292 Q HN 0.835 nan 8.270 nan 0.000 0.457 293 G N 2.542 111.455 108.800 0.189 0.000 2.539 293 G HA2 0.467 4.437 3.960 0.015 0.000 0.258 293 G HA3 0.467 4.437 3.960 0.015 0.000 0.258 293 G C -1.509 173.585 174.900 0.323 0.000 1.202 293 G CA -0.296 44.940 45.100 0.226 0.000 0.851 293 G HN 0.581 nan 8.290 nan 0.000 0.556 294 F N 1.253 121.303 119.950 0.168 0.000 2.573 294 F HA 0.625 5.159 4.527 0.011 0.000 0.316 294 F C -1.919 174.048 175.800 0.278 0.000 1.148 294 F CA -1.503 56.613 58.000 0.193 0.000 0.940 294 F CB 1.958 40.980 39.000 0.037 0.000 1.214 294 F HN 0.372 nan 8.300 nan 0.000 0.448 295 F N 7.976 127.610 119.950 -0.525 0.000 2.499 295 F HA 0.371 4.911 4.527 0.021 0.000 0.333 295 F C 0.109 175.511 175.800 -0.662 0.000 1.138 295 F CA -1.097 56.636 58.000 -0.446 0.000 0.945 295 F CB 1.590 40.367 39.000 -0.372 0.000 1.181 295 F HN 0.533 nan 8.300 nan 0.000 0.435 296 L N 4.777 125.541 121.223 -0.763 0.000 2.051 296 L HA -0.261 4.088 4.340 0.015 0.000 0.214 296 L C 1.597 178.181 176.870 -0.477 0.000 1.076 296 L CA 2.031 56.594 54.840 -0.463 0.000 0.758 296 L CB -0.687 41.265 42.059 -0.178 0.000 0.890 296 L HN 0.650 nan 8.230 nan 0.000 0.433 297 N N -1.055 117.078 118.700 -0.945 0.000 2.573 297 N HA -0.138 4.611 4.740 0.015 0.000 0.187 297 N C 1.291 176.608 175.510 -0.322 0.000 1.107 297 N CA 1.049 53.719 53.050 -0.634 0.000 0.918 297 N CB -0.473 37.566 38.487 -0.746 0.000 0.966 297 N HN 0.662 nan 8.380 nan 0.000 0.448 298 H N -2.179 116.773 119.070 -0.196 0.000 2.539 298 H HA 0.124 4.690 4.556 0.016 0.000 0.267 298 H C 0.097 175.208 175.328 -0.363 0.000 0.982 298 H CA 0.296 56.229 56.048 -0.191 0.000 1.146 298 H CB 0.272 29.932 29.762 -0.170 0.000 1.382 298 H HN 0.215 nan 8.280 nan 0.000 0.577 299 Y N -0.145 120.141 120.300 -0.023 0.000 2.715 299 Y HA 0.165 4.724 4.550 0.014 0.000 0.255 299 Y C 1.057 177.009 175.900 0.087 0.000 1.139 299 Y CA -0.205 57.929 58.100 0.056 0.000 1.151 299 Y CB 0.439 38.967 38.460 0.113 0.000 1.201 299 Y HN 0.123 nan 8.280 nan 0.000 0.556 300 L N -0.351 120.942 121.223 0.117 0.000 2.265 300 L HA -0.208 4.141 4.340 0.015 0.000 0.215 300 L C 2.345 179.299 176.870 0.141 0.000 1.117 300 L CA 1.640 56.542 54.840 0.103 0.000 0.782 300 L CB -0.391 41.655 42.059 -0.022 0.000 0.914 300 L HN 0.373 nan 8.230 nan 0.000 0.441 301 S N -0.874 114.894 115.700 0.113 0.000 2.469 301 S HA -0.100 4.379 4.470 0.015 0.000 0.238 301 S C 1.695 176.382 174.600 0.146 0.000 0.998 301 S CA 0.608 58.871 58.200 0.105 0.000 0.957 301 S CB -0.110 63.132 63.200 0.069 0.000 0.764 301 S HN 0.324 nan 8.310 nan 0.000 0.514 302 K N -0.061 120.464 120.400 0.209 0.000 2.367 302 K HA 0.246 4.575 4.320 0.015 0.000 0.194 302 K C 1.200 177.906 176.600 0.176 0.000 1.027 302 K CA 0.094 56.506 56.287 0.209 0.000 1.075 302 K CB -0.489 32.180 32.500 0.282 0.000 0.845 302 K HN 0.576 nan 8.250 nan 0.000 0.529 303 Y N 2.287 122.632 120.300 0.074 0.000 2.163 303 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 303 Y C 2.704 178.596 175.900 -0.013 0.000 1.136 303 Y CA 1.926 60.044 58.100 0.031 0.000 1.147 303 Y CB 0.171 38.646 38.460 0.024 0.000 0.987 303 Y HN 0.127 nan 8.280 nan 0.000 0.509 304 Q N -0.042 119.875 119.800 0.194 0.000 2.096 304 Q HA -0.219 4.131 4.340 0.015 0.000 0.204 304 Q C 2.291 178.264 176.000 -0.045 0.000 0.982 304 Q CA 1.827 57.685 55.803 0.091 0.000 0.850 304 Q CB -0.367 28.434 28.738 0.105 0.000 0.901 304 Q HN 0.588 nan 8.270 nan 0.000 0.422 305 A N 0.421 123.218 122.820 -0.037 0.000 1.898 305 A HA -0.074 4.256 4.320 0.015 0.000 0.216 305 A C 2.264 179.717 177.584 -0.217 0.000 1.181 305 A CA 1.523 53.517 52.037 -0.071 0.000 0.620 305 A CB -1.008 17.993 19.000 0.001 0.000 0.819 305 A HN 0.547 nan 8.150 nan 0.000 0.442 306 A N -0.946 121.677 122.820 -0.330 0.000 1.883 306 A HA -0.159 4.171 4.320 0.015 0.000 0.217 306 A C 2.184 179.340 177.584 -0.714 0.000 1.186 306 A CA 2.314 53.882 52.037 -0.782 0.000 0.624 306 A CB -0.509 18.159 19.000 -0.553 0.000 0.822 306 A HN 0.512 nan 8.150 nan 0.000 0.444 307 M N -0.167 119.107 119.600 -0.543 0.000 2.159 307 M HA -0.070 4.420 4.480 0.015 0.000 0.263 307 M C 2.288 178.432 176.300 -0.261 0.000 1.063 307 M CA 1.915 56.959 55.300 -0.426 0.000 1.110 307 M CB -0.540 31.825 32.600 -0.391 0.000 1.374 307 M HN 0.431 nan 8.290 nan 0.000 0.411 308 S N -1.115 114.466 115.700 -0.198 0.000 2.356 308 S HA -0.232 4.247 4.470 0.015 0.000 0.223 308 S C 2.166 176.728 174.600 -0.065 0.000 1.032 308 S CA 1.747 59.883 58.200 -0.108 0.000 1.005 308 S CB -0.599 62.556 63.200 -0.076 0.000 0.867 308 S HN 0.761 nan 8.310 nan 0.000 0.449 309 H N 0.075 118.998 119.070 -0.245 0.000 2.357 309 H HA 0.043 4.607 4.556 0.012 0.000 0.301 309 H C 2.149 177.372 175.328 -0.175 0.000 1.082 309 H CA 1.385 57.322 56.048 -0.184 0.000 1.342 309 H CB -0.079 29.581 29.762 -0.169 0.000 1.389 309 H HN 0.341 nan 8.280 nan 0.000 0.511 310 L N 0.319 121.376 121.223 -0.276 0.000 2.046 310 L HA -0.214 4.135 4.340 0.015 0.000 0.208 310 L C 2.590 179.377 176.870 -0.137 0.000 1.077 310 L CA 0.412 55.086 54.840 -0.278 0.000 0.747 310 L CB -0.286 41.550 42.059 -0.372 0.000 0.896 310 L HN 0.368 nan 8.230 nan 0.000 0.432 311 L N 0.007 121.165 121.223 -0.108 0.000 2.083 311 L HA -0.201 4.148 4.340 0.015 0.000 0.209 311 L C 2.511 179.380 176.870 -0.002 0.000 1.083 311 L CA 1.782 56.592 54.840 -0.049 0.000 0.752 311 L CB -0.857 41.145 42.059 -0.096 0.000 0.899 311 L HN 0.371 nan 8.230 nan 0.000 0.433 312 E N -0.891 119.317 120.200 0.013 0.000 2.051 312 E HA -0.258 4.101 4.350 0.015 0.000 0.192 312 E C 2.195 178.829 176.600 0.056 0.000 0.991 312 E CA 1.469 57.901 56.400 0.053 0.000 0.799 312 E CB -0.063 29.706 29.700 0.115 0.000 0.748 312 E HN 0.488 nan 8.360 nan 0.000 0.449 313 M N -0.000 119.619 119.600 0.032 0.000 2.175 313 M HA -0.152 4.337 4.480 0.015 0.000 0.264 313 M C 2.706 179.030 176.300 0.040 0.000 1.063 313 M CA 0.714 56.024 55.300 0.017 0.000 1.119 313 M CB -0.319 32.248 32.600 -0.054 0.000 1.377 313 M HN 0.286 nan 8.290 nan 0.000 0.415 314 C N 0.297 119.629 119.300 0.053 0.000 2.442 314 C HA -0.108 4.361 4.460 0.015 0.000 0.279 314 C C 2.661 177.721 174.990 0.117 0.000 1.237 314 C CA 1.008 60.085 59.018 0.099 0.000 1.722 314 C CB -0.709 27.122 27.740 0.152 0.000 2.056 314 C HN 0.379 nan 8.230 nan 0.000 0.469 315 V N 2.097 122.098 119.914 0.146 0.000 2.490 315 V HA -0.137 3.992 4.120 0.015 0.000 0.250 315 V C 2.687 178.830 176.094 0.082 0.000 1.061 315 V CA 2.389 64.774 62.300 0.142 0.000 1.064 315 V CB -0.882 31.014 31.823 0.122 0.000 0.670 315 V HN 0.840 nan 8.190 nan 0.000 0.461 316 S N -0.157 115.581 115.700 0.063 0.000 2.489 316 S HA 0.207 4.686 4.470 0.015 0.000 0.228 316 S C 1.704 176.327 174.600 0.038 0.000 0.995 316 S CA 0.770 58.997 58.200 0.046 0.000 0.934 316 S CB 0.366 63.593 63.200 0.044 0.000 0.771 316 S HN 1.189 nan 8.310 nan 0.000 0.522 317 G N 1.407 110.231 108.800 0.040 0.000 2.141 317 G HA2 -0.260 3.709 3.960 0.015 0.000 0.242 317 G HA3 -0.260 3.709 3.960 0.015 0.000 0.242 317 G C 0.286 175.199 174.900 0.022 0.000 0.982 317 G CA 0.309 45.426 45.100 0.028 0.000 0.662 317 G HN 0.582 nan 8.290 nan 0.000 0.527 318 D N -0.702 119.714 120.400 0.026 0.000 2.339 318 D HA 0.337 4.986 4.640 0.015 0.000 0.217 318 D C 0.522 176.831 176.300 0.015 0.000 1.050 318 D CA 0.121 54.131 54.000 0.017 0.000 0.856 318 D CB 0.084 40.897 40.800 0.022 0.000 0.922 318 D HN 0.386 nan 8.370 nan 0.000 0.518 319 L N 0.690 121.933 121.223 0.034 0.000 2.476 319 L HA 0.385 4.734 4.340 0.015 0.000 0.269 319 L C -1.252 175.665 176.870 0.079 0.000 0.965 319 L CA -0.928 53.951 54.840 0.065 0.000 0.845 319 L CB 2.042 44.159 42.059 0.097 0.000 1.259 319 L HN -0.284 nan 8.230 nan 0.000 0.403 320 V N 3.960 123.902 119.914 0.046 0.000 2.488 320 V HA 0.185 4.314 4.120 0.015 0.000 0.277 320 V C -0.093 176.038 176.094 0.061 0.000 1.046 320 V CA -0.189 62.130 62.300 0.032 0.000 0.986 320 V CB 0.924 32.737 31.823 -0.018 0.000 0.989 320 V HN 0.891 nan 8.190 nan 0.000 0.475 321 C N 4.549 123.901 119.300 0.086 0.000 2.717 321 C HA 0.363 4.832 4.460 0.015 0.000 0.306 321 C C 0.490 175.498 174.990 0.030 0.000 1.225 321 C CA -0.909 58.188 59.018 0.131 0.000 1.658 321 C CB -0.946 26.922 27.740 0.214 0.000 1.714 321 C HN 0.918 nan 8.230 nan 0.000 0.463 322 E N 1.394 121.587 120.200 -0.011 0.000 2.415 322 E HA 0.294 4.653 4.350 0.015 0.000 0.263 322 E C -0.540 176.016 176.600 -0.072 0.000 0.995 322 E CA 0.418 56.795 56.400 -0.038 0.000 0.915 322 E CB 0.566 30.229 29.700 -0.061 0.000 0.951 322 E HN 0.446 nan 8.360 nan 0.000 0.449 323 V N 4.926 124.790 119.914 -0.084 0.000 2.448 323 V HA 0.228 4.357 4.120 0.015 0.000 0.295 323 V C -0.551 175.503 176.094 -0.068 0.000 1.025 323 V CA -0.824 61.433 62.300 -0.072 0.000 0.859 323 V CB 1.885 33.644 31.823 -0.107 0.000 0.988 323 V HN 0.661 nan 8.190 nan 0.000 0.431 324 D N 4.202 124.593 120.400 -0.015 0.000 2.473 324 D HA 0.325 4.974 4.640 0.015 0.000 0.226 324 D C 0.394 176.745 176.300 0.086 0.000 1.089 324 D CA -0.144 53.871 54.000 0.025 0.000 0.883 324 D CB 1.469 42.333 40.800 0.106 0.000 1.029 324 D HN 0.452 nan 8.370 nan 0.000 0.517 325 L N 2.314 123.527 121.223 -0.016 0.000 2.627 325 L HA 0.202 4.552 4.340 0.015 0.000 0.232 325 L C 1.629 178.247 176.870 -0.420 0.000 1.150 325 L CA 0.306 55.141 54.840 -0.008 0.000 0.917 325 L CB 0.105 42.155 42.059 -0.015 0.000 1.104 325 L HN 0.707 nan 8.230 nan 0.000 0.445 326 G N -0.539 107.873 108.800 -0.647 0.000 2.148 326 G HA2 -0.296 3.673 3.960 0.015 0.000 0.254 326 G HA3 -0.296 3.673 3.960 0.015 0.000 0.254 326 G C 0.602 175.009 174.900 -0.821 0.000 0.981 326 G CA 0.422 44.684 45.100 -1.396 0.000 0.670 326 G HN 0.364 nan 8.290 nan 0.000 0.528 327 D N -0.152 119.977 120.400 -0.452 0.000 2.311 327 D HA -0.019 4.630 4.640 0.015 0.000 0.212 327 D C 2.271 178.434 176.300 -0.228 0.000 0.972 327 D CA 0.895 54.724 54.000 -0.285 0.000 0.887 327 D CB 0.092 40.786 40.800 -0.177 0.000 0.915 327 D HN 0.563 nan 8.370 nan 0.000 0.497 328 L N 0.246 121.333 121.223 -0.227 0.000 2.857 328 L HA 0.114 4.463 4.340 0.015 0.000 0.249 328 L C 0.939 177.741 176.870 -0.114 0.000 1.172 328 L CA -0.251 54.512 54.840 -0.129 0.000 0.980 328 L CB 0.417 42.437 42.059 -0.066 0.000 1.299 328 L HN -0.126 nan 8.230 nan 0.000 0.535 329 S N -0.917 114.620 115.700 -0.271 0.000 2.634 329 S HA 0.330 4.809 4.470 0.015 0.000 0.261 329 S C -1.537 172.997 174.600 -0.110 0.000 1.271 329 S CA -0.934 57.126 58.200 -0.233 0.000 0.985 329 S CB 0.921 63.744 63.200 -0.628 0.000 0.968 329 S HN -0.122 nan 8.310 nan 0.000 0.568 330 P HA -0.048 nan 4.420 nan 0.000 0.215 330 P C 0.841 178.127 177.300 -0.023 0.000 1.157 330 P CA 1.294 64.397 63.100 0.006 0.000 0.868 330 P CB -0.005 31.728 31.700 0.055 0.000 0.788 331 E N -0.836 119.349 120.200 -0.026 0.000 2.479 331 E HA 0.278 4.637 4.350 0.015 0.000 0.193 331 E C 0.966 177.518 176.600 -0.080 0.000 1.049 331 E CA 0.297 56.681 56.400 -0.026 0.000 0.870 331 E CB 0.006 29.718 29.700 0.020 0.000 0.944 331 E HN 0.185 nan 8.360 nan 0.000 0.492 332 G N 2.390 111.091 108.800 -0.165 0.000 2.660 332 G HA2 -0.305 3.664 3.960 0.015 0.000 0.215 332 G HA3 -0.305 3.664 3.960 0.015 0.000 0.215 332 G C -0.378 174.300 174.900 -0.371 0.000 1.345 332 G CA -0.438 44.525 45.100 -0.229 0.000 0.877 332 G HN 0.287 nan 8.290 nan 0.000 0.549 333 R N -0.599 119.715 120.500 -0.310 0.000 2.523 333 R HA 0.139 4.488 4.340 0.015 0.000 0.281 333 R C 0.040 176.196 176.300 -0.239 0.000 0.969 333 R CA 0.152 56.051 56.100 -0.335 0.000 1.093 333 R CB -0.329 29.877 30.300 -0.156 0.000 0.917 333 R HN 0.341 nan 8.270 nan 0.000 0.408 334 F N 3.758 123.658 119.950 -0.083 0.000 2.613 334 F HA 0.098 4.632 4.527 0.011 0.000 0.341 334 F C 0.512 176.287 175.800 -0.042 0.000 1.288 334 F CA 0.250 58.206 58.000 -0.074 0.000 1.103 334 F CB 0.143 39.091 39.000 -0.088 0.000 1.423 334 F HN 0.300 nan 8.300 nan 0.000 0.651 335 T N 1.800 116.424 114.554 0.115 0.000 2.797 335 T HA 0.688 5.048 4.350 0.015 0.000 0.279 335 T C 0.229 174.950 174.700 0.036 0.000 0.991 335 T CA -0.282 61.849 62.100 0.052 0.000 0.979 335 T CB 1.468 70.346 68.868 0.016 0.000 0.943 335 T HN 0.968 nan 8.240 nan 0.000 0.444 336 G N 1.536 110.338 108.800 0.004 0.000 2.733 336 G HA2 -0.151 3.818 3.960 0.015 0.000 0.686 336 G HA3 -0.151 3.818 3.960 0.015 0.000 0.686 336 G C 0.546 175.435 174.900 -0.019 0.000 1.373 336 G CA -0.600 44.497 45.100 -0.006 0.000 0.838 336 G HN 0.726 nan 8.290 nan 0.000 0.588 337 L N 0.798 122.006 121.223 -0.024 0.000 2.079 337 L HA -0.119 4.230 4.340 0.015 0.000 0.210 337 L C 3.218 180.076 176.870 -0.020 0.000 1.081 337 L CA 2.528 57.331 54.840 -0.061 0.000 0.752 337 L CB -0.716 41.332 42.059 -0.018 0.000 0.896 337 L HN 0.990 nan 8.230 nan 0.000 0.433 338 E N -0.744 119.509 120.200 0.087 0.000 2.209 338 E HA -0.204 4.155 4.350 0.015 0.000 0.196 338 E C 1.990 178.726 176.600 0.226 0.000 0.993 338 E CA 1.061 57.598 56.400 0.227 0.000 0.819 338 E CB -1.101 28.691 29.700 0.152 0.000 0.745 338 E HN 0.739 nan 8.360 nan 0.000 0.477 339 S N 0.018 115.770 115.700 0.087 0.000 2.561 339 S HA 0.087 4.567 4.470 0.015 0.000 0.225 339 S C 1.939 176.476 174.600 -0.105 0.000 0.977 339 S CA 0.682 58.926 58.200 0.072 0.000 0.926 339 S CB -0.748 62.532 63.200 0.133 0.000 0.769 339 S HN 0.521 nan 8.310 nan 0.000 0.533 340 I N 0.353 120.782 120.570 -0.236 0.000 2.361 340 I HA -0.121 4.058 4.170 0.015 0.000 0.251 340 I C 1.880 177.697 176.117 -0.501 0.000 1.133 340 I CA 1.271 62.252 61.300 -0.531 0.000 1.413 340 I CB -0.416 37.102 38.000 -0.804 0.000 1.073 340 I HN 0.254 nan 8.210 nan 0.000 0.424 341 F N 0.765 120.649 119.950 -0.109 0.000 2.102 341 F HA -0.162 4.376 4.527 0.019 0.000 0.298 341 F C 2.700 178.452 175.800 -0.080 0.000 1.105 341 F CA 1.282 59.278 58.000 -0.006 0.000 1.239 341 F CB -0.627 38.438 39.000 0.108 0.000 0.991 341 F HN -0.132 nan 8.300 nan 0.000 0.474 342 R N 0.177 120.741 120.500 0.105 0.000 2.081 342 R HA -0.146 4.204 4.340 0.015 0.000 0.235 342 R C 2.415 178.641 176.300 -0.124 0.000 1.131 342 R CA 1.280 57.417 56.100 0.062 0.000 0.960 342 R CB -0.831 29.557 30.300 0.146 0.000 0.856 342 R HN 0.331 nan 8.270 nan 0.000 0.436 343 A N 0.577 123.080 122.820 -0.528 0.000 1.898 343 A HA -0.086 4.243 4.320 0.015 0.000 0.216 343 A C 2.370 179.743 177.584 -0.352 0.000 1.181 343 A CA 1.153 52.629 52.037 -0.934 0.000 0.620 343 A CB -0.499 17.715 19.000 -1.310 0.000 0.819 343 A HN 0.099 nan 8.150 nan 0.000 0.442 344 V N 1.234 120.951 119.914 -0.329 0.000 2.255 344 V HA -0.317 3.812 4.120 0.015 0.000 0.247 344 V C 2.340 178.490 176.094 0.093 0.000 1.051 344 V CA 2.300 64.497 62.300 -0.172 0.000 1.018 344 V CB -1.088 30.454 31.823 -0.469 0.000 0.641 344 V HN 0.555 nan 8.190 nan 0.000 0.445 345 N N -0.682 118.070 118.700 0.087 0.000 2.094 345 N HA -0.224 4.526 4.740 0.015 0.000 0.191 345 N C 1.725 177.363 175.510 0.213 0.000 1.023 345 N CA 1.800 54.956 53.050 0.176 0.000 0.857 345 N CB -0.610 37.974 38.487 0.162 0.000 1.013 345 N HN 0.626 nan 8.380 nan 0.000 0.426 346 Y N 1.231 121.561 120.300 0.050 0.000 2.165 346 Y HA -0.124 4.434 4.550 0.014 0.000 0.286 346 Y C 2.551 178.476 175.900 0.042 0.000 1.155 346 Y CA 1.493 59.640 58.100 0.079 0.000 1.164 346 Y CB -0.355 38.195 38.460 0.150 0.000 0.978 346 Y HN 0.039 nan 8.280 nan 0.000 0.513 347 M N -1.580 118.054 119.600 0.057 0.000 2.086 347 M HA -0.281 4.208 4.480 0.015 0.000 0.261 347 M C 1.360 177.534 176.300 -0.209 0.000 1.067 347 M CA 1.971 57.197 55.300 -0.124 0.000 1.116 347 M CB -0.393 32.106 32.600 -0.167 0.000 1.348 347 M HN 0.316 nan 8.290 nan 0.000 0.407 348 Y N -0.539 119.760 120.300 -0.001 0.000 2.546 348 Y HA 0.049 4.609 4.550 0.015 0.000 0.287 348 Y C 1.839 177.741 175.900 0.003 0.000 1.158 348 Y CA 0.600 58.709 58.100 0.015 0.000 1.307 348 Y CB -0.062 38.426 38.460 0.048 0.000 1.036 348 Y HN 0.267 nan 8.280 nan 0.000 0.532 349 M N -1.114 118.529 119.600 0.071 0.000 2.556 349 M HA 0.238 4.727 4.480 0.015 0.000 0.245 349 M C 1.399 177.655 176.300 -0.073 0.000 1.128 349 M CA 0.913 56.221 55.300 0.013 0.000 1.069 349 M CB -0.539 32.067 32.600 0.010 0.000 1.469 349 M HN 0.392 nan 8.290 nan 0.000 0.494 350 G N 1.582 110.304 108.800 -0.129 0.000 2.198 350 G HA2 -0.239 3.730 3.960 0.015 0.000 0.257 350 G HA3 -0.239 3.730 3.960 0.015 0.000 0.257 350 G C 0.788 175.547 174.900 -0.235 0.000 1.042 350 G CA 0.212 45.223 45.100 -0.148 0.000 0.791 350 G HN 0.314 nan 8.290 nan 0.000 0.502 351 K N 0.283 120.408 120.400 -0.458 0.000 2.356 351 K HA 0.052 4.381 4.320 0.015 0.000 0.195 351 K C 1.287 177.570 176.600 -0.529 0.000 1.037 351 K CA 0.478 56.397 56.287 -0.613 0.000 1.014 351 K CB 0.000 31.852 32.500 -1.081 0.000 0.815 351 K HN 0.805 nan 8.250 nan 0.000 0.507 352 N N 0.978 119.423 118.700 -0.424 0.000 2.530 352 N HA 0.053 4.803 4.740 0.015 0.000 0.277 352 N C -0.803 174.644 175.510 -0.106 0.000 1.168 352 N CA 0.096 53.091 53.050 -0.093 0.000 0.979 352 N CB 1.037 39.553 38.487 0.050 0.000 1.141 352 N HN -0.305 nan 8.380 nan 0.000 0.459 353 T N 0.597 115.077 114.554 -0.123 0.000 2.815 353 T HA 0.636 4.995 4.350 0.015 0.000 0.289 353 T C 0.429 174.918 174.700 -0.352 0.000 1.000 353 T CA 0.261 62.175 62.100 -0.310 0.000 0.958 353 T CB 0.686 69.275 68.868 -0.464 0.000 0.944 353 T HN 0.961 nan 8.240 nan 0.000 0.442 354 G N 3.033 111.649 108.800 -0.306 0.000 2.681 354 G HA2 -0.133 3.836 3.960 0.015 0.000 0.220 354 G HA3 -0.133 3.836 3.960 0.015 0.000 0.220 354 G C -0.570 174.289 174.900 -0.068 0.000 1.353 354 G CA -0.688 44.295 45.100 -0.194 0.000 0.872 354 G HN 0.841 nan 8.290 nan 0.000 0.557 355 K N 0.221 120.607 120.400 -0.024 0.000 2.339 355 K HA 0.518 4.847 4.320 0.015 0.000 0.286 355 K C 0.786 177.423 176.600 0.062 0.000 1.050 355 K CA -0.358 55.955 56.287 0.042 0.000 0.956 355 K CB 0.129 32.680 32.500 0.085 0.000 0.990 355 K HN 0.473 nan 8.250 nan 0.000 0.475 356 I N 5.392 126.014 120.570 0.087 0.000 2.517 356 I HA 0.068 4.247 4.170 0.015 0.000 0.285 356 I C -0.444 175.731 176.117 0.098 0.000 1.106 356 I CA -0.358 61.015 61.300 0.121 0.000 1.402 356 I CB 0.473 38.525 38.000 0.087 0.000 1.399 356 I HN 0.268 nan 8.210 nan 0.000 0.535 357 V N 7.228 127.225 119.914 0.139 0.000 2.789 357 V HA 0.450 4.580 4.120 0.015 0.000 0.311 357 V C -0.158 176.061 176.094 0.208 0.000 1.073 357 V CA -0.736 61.649 62.300 0.140 0.000 0.921 357 V CB 2.480 34.359 31.823 0.094 0.000 1.009 357 V HN 0.359 nan 8.190 nan 0.000 0.426 358 V N 2.696 122.714 119.914 0.174 0.000 2.513 358 V HA 0.468 4.597 4.120 0.015 0.000 0.299 358 V C -0.144 176.070 176.094 0.200 0.000 1.035 358 V CA -0.551 61.842 62.300 0.156 0.000 0.889 358 V CB 1.828 33.629 31.823 -0.036 0.000 0.988 358 V HN 0.984 nan 8.190 nan 0.000 0.440 359 E N 4.188 124.489 120.200 0.169 0.000 2.191 359 E HA 0.540 4.899 4.350 0.015 0.000 0.278 359 E C -1.341 175.198 176.600 -0.103 0.000 0.972 359 E CA -0.632 55.773 56.400 0.009 0.000 0.804 359 E CB 1.309 31.047 29.700 0.062 0.000 1.110 359 E HN 0.622 nan 8.360 nan 0.000 0.394 360 L N 6.634 127.721 121.223 -0.227 0.000 2.387 360 L HA 0.391 4.740 4.340 0.015 0.000 0.259 360 L C -2.123 174.622 176.870 -0.208 0.000 1.050 360 L CA -1.986 52.751 54.840 -0.170 0.000 0.922 360 L CB 0.820 42.789 42.059 -0.149 0.000 1.280 360 L HN 0.453 nan 8.230 nan 0.000 0.449 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 361 P CB 0.000 31.654 31.700 -0.076 0.000 0.726