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 3mw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRETEEQ KRNRVRSILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSQHRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDNE LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPDMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFINEA SYMSILGMTP GFGDKTFVVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC ITVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPEADKIF LERNIMVIPD LYLNAGGVTV SYFEWLNNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 D N 0.877 121.272 120.400 -0.008 0.000 3.213 2 D HA 0.580 5.219 4.640 -0.001 0.000 0.229 2 D C 1.600 177.896 176.300 -0.006 0.000 1.179 2 D CA 1.297 55.293 54.000 -0.007 0.000 1.218 2 D CB 0.560 41.353 40.800 -0.012 0.000 0.950 2 D HN 0.577 nan 8.370 nan 0.000 0.232 3 R N -1.556 118.939 120.500 -0.009 0.000 4.596 3 R HA 0.109 4.448 4.340 -0.001 0.000 0.031 3 R C 1.393 177.687 176.300 -0.011 0.000 0.813 3 R CA -0.406 55.690 56.100 -0.008 0.000 2.401 3 R CB -0.072 30.224 30.300 -0.007 0.000 1.057 3 R HN 0.018 nan 8.270 nan 0.000 0.477 4 E N 1.471 121.663 120.200 -0.013 0.000 2.401 4 E HA -0.077 4.272 4.350 -0.001 0.000 0.199 4 E C -0.578 176.010 176.600 -0.020 0.000 1.023 4 E CA 1.274 57.664 56.400 -0.016 0.000 0.859 4 E CB 0.013 29.701 29.700 -0.019 0.000 0.780 4 E HN 0.268 nan 8.360 nan 0.000 0.523 5 D N 0.030 120.419 120.400 -0.019 0.000 2.634 5 D HA 0.074 4.713 4.640 -0.001 0.000 0.236 5 D C -1.647 174.640 176.300 -0.022 0.000 1.323 5 D CA -0.241 53.745 54.000 -0.023 0.000 0.884 5 D CB 0.153 40.937 40.800 -0.027 0.000 1.496 5 D HN -0.215 nan 8.370 nan 0.000 0.525 6 D N 2.555 122.944 120.400 -0.019 0.000 2.772 6 D HA 0.263 4.902 4.640 -0.001 0.000 0.326 6 D C -2.219 174.074 176.300 -0.011 0.000 1.207 6 D CA -1.172 52.817 54.000 -0.018 0.000 0.777 6 D CB 0.961 41.754 40.800 -0.012 0.000 1.169 6 D HN 0.158 nan 8.370 nan 0.000 0.506 7 P HA 0.101 nan 4.420 nan 0.000 0.272 7 P C 0.026 177.347 177.300 0.035 0.000 1.240 7 P CA -0.468 62.630 63.100 -0.004 0.000 0.791 7 P CB 0.684 32.366 31.700 -0.029 0.000 0.978 8 N N 1.663 120.395 118.700 0.053 0.000 2.438 8 N HA -0.052 4.687 4.740 -0.001 0.000 0.267 8 N C 0.949 176.576 175.510 0.195 0.000 1.222 8 N CA -0.049 53.068 53.050 0.111 0.000 0.930 8 N CB 0.021 38.564 38.487 0.093 0.000 1.083 8 N HN 0.429 nan 8.380 nan 0.000 0.476 9 F N 4.346 124.326 119.950 0.050 0.000 2.065 9 F HA -0.310 4.216 4.527 -0.001 0.000 0.298 9 F C 1.752 177.611 175.800 0.098 0.000 1.112 9 F CA 1.061 59.101 58.000 0.067 0.000 1.212 9 F CB -0.123 38.930 39.000 0.088 0.000 0.975 9 F HN 0.601 nan 8.300 nan 0.000 0.476 10 F N 1.423 121.394 119.950 0.036 0.000 2.120 10 F HA -0.270 4.256 4.527 -0.001 0.000 0.300 10 F C 2.241 178.026 175.800 -0.025 0.000 1.095 10 F CA 1.855 59.805 58.000 -0.084 0.000 1.249 10 F CB -0.277 38.680 39.000 -0.072 0.000 0.995 10 F HN -0.161 nan 8.300 nan 0.000 0.480 11 K N -0.101 120.235 120.400 -0.106 0.000 2.296 11 K HA -0.147 4.173 4.320 -0.001 0.000 0.200 11 K C 2.041 178.504 176.600 -0.228 0.000 1.048 11 K CA 1.259 57.410 56.287 -0.226 0.000 0.966 11 K CB -0.189 32.262 32.500 -0.083 0.000 0.754 11 K HN 0.449 nan 8.250 nan 0.000 0.466 12 M N 0.691 120.205 119.600 -0.144 0.000 2.086 12 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 12 M C 1.808 177.820 176.300 -0.480 0.000 1.067 12 M CA 1.577 56.715 55.300 -0.270 0.000 1.116 12 M CB -0.023 32.532 32.600 -0.075 0.000 1.348 12 M HN -0.127 nan 8.290 nan 0.000 0.407 13 V N 1.163 120.965 119.914 -0.187 0.000 2.407 13 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 13 V C 2.118 178.149 176.094 -0.105 0.000 1.055 13 V CA 2.141 64.442 62.300 0.002 0.000 1.049 13 V CB -0.895 30.991 31.823 0.105 0.000 0.662 13 V HN 0.557 nan 8.190 nan 0.000 0.455 14 E N 0.053 120.071 120.200 -0.303 0.000 2.204 14 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 14 E C 2.259 178.767 176.600 -0.154 0.000 0.989 14 E CA 0.997 57.236 56.400 -0.269 0.000 0.824 14 E CB -0.310 29.139 29.700 -0.417 0.000 0.756 14 E HN 0.679 nan 8.360 nan 0.000 0.477 15 G N 0.771 109.414 108.800 -0.260 0.000 2.404 15 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.214 15 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.214 15 G C 1.306 176.080 174.900 -0.211 0.000 1.189 15 G CA 0.214 45.162 45.100 -0.254 0.000 0.789 15 G HN 0.190 nan 8.290 nan 0.000 0.533 16 F N -0.166 119.627 119.950 -0.261 0.000 2.115 16 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 16 F C 2.321 177.728 175.800 -0.656 0.000 1.092 16 F CA 1.254 58.928 58.000 -0.544 0.000 1.245 16 F CB -0.324 38.168 39.000 -0.847 0.000 0.995 16 F HN 0.186 nan 8.300 nan 0.000 0.481 17 F N 1.201 120.899 119.950 -0.421 0.000 2.186 17 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 17 F C 2.035 177.722 175.800 -0.189 0.000 1.090 17 F CA 1.404 59.228 58.000 -0.293 0.000 1.307 17 F CB -0.340 38.536 39.000 -0.208 0.000 1.019 17 F HN -0.149 nan 8.300 nan 0.000 0.489 18 D N 0.208 120.654 120.400 0.078 0.000 2.144 18 D HA -0.170 4.469 4.640 -0.001 0.000 0.200 18 D C 2.187 178.422 176.300 -0.108 0.000 0.978 18 D CA 1.061 55.068 54.000 0.012 0.000 0.833 18 D CB -0.351 40.453 40.800 0.007 0.000 0.961 18 D HN 0.223 nan 8.370 nan 0.000 0.470 19 R N 0.977 121.403 120.500 -0.125 0.000 2.082 19 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 19 R C 2.281 178.472 176.300 -0.181 0.000 1.136 19 R CA 2.205 58.230 56.100 -0.125 0.000 0.935 19 R CB -1.122 29.125 30.300 -0.089 0.000 0.842 19 R HN 0.149 nan 8.270 nan 0.000 0.430 20 G N -0.257 108.397 108.800 -0.243 0.000 2.476 20 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 20 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 20 G C 1.628 176.319 174.900 -0.348 0.000 1.164 20 G CA 1.126 46.055 45.100 -0.284 0.000 0.768 20 G HN 0.560 nan 8.290 nan 0.000 0.560 21 A N 1.211 123.779 122.820 -0.421 0.000 1.908 21 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 21 A C 2.780 180.226 177.584 -0.230 0.000 1.181 21 A CA 2.878 54.694 52.037 -0.369 0.000 0.627 21 A CB -0.820 18.003 19.000 -0.294 0.000 0.818 21 A HN 0.826 nan 8.150 nan 0.000 0.445 22 S N 0.028 115.622 115.700 -0.177 0.000 2.383 22 S HA -0.118 4.352 4.470 -0.001 0.000 0.227 22 S C 1.842 176.358 174.600 -0.140 0.000 1.026 22 S CA 1.207 59.331 58.200 -0.127 0.000 0.981 22 S CB -0.614 62.532 63.200 -0.090 0.000 0.818 22 S HN 0.362 nan 8.310 nan 0.000 0.472 23 I N 2.958 123.414 120.570 -0.190 0.000 2.118 23 I HA -0.148 4.021 4.170 -0.001 0.000 0.241 23 I C 2.724 178.687 176.117 -0.256 0.000 1.070 23 I CA 1.848 62.999 61.300 -0.248 0.000 1.327 23 I CB -1.757 36.000 38.000 -0.405 0.000 1.034 23 I HN 0.473 nan 8.210 nan 0.000 0.405 24 V N -1.715 118.027 119.914 -0.287 0.000 3.235 24 V HA 0.000 4.120 4.120 -0.001 0.000 0.259 24 V C 2.218 178.213 176.094 -0.164 0.000 1.133 24 V CA 1.050 63.218 62.300 -0.220 0.000 1.128 24 V CB -0.746 30.927 31.823 -0.249 0.000 0.757 24 V HN 0.404 nan 8.190 nan 0.000 0.469 25 E N 1.218 121.319 120.200 -0.165 0.000 2.169 25 E HA -0.353 3.996 4.350 -0.001 0.000 0.202 25 E C 1.708 178.240 176.600 -0.113 0.000 1.016 25 E CA 2.311 58.620 56.400 -0.151 0.000 0.817 25 E CB -0.130 29.505 29.700 -0.108 0.000 0.736 25 E HN 0.696 nan 8.360 nan 0.000 0.462 26 D N 0.030 120.391 120.400 -0.065 0.000 2.117 26 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 26 D C 1.789 178.070 176.300 -0.032 0.000 0.982 26 D CA 1.041 55.022 54.000 -0.033 0.000 0.828 26 D CB -0.230 40.570 40.800 -0.001 0.000 0.967 26 D HN 0.183 nan 8.370 nan 0.000 0.464 27 K N 0.419 120.805 120.400 -0.023 0.000 2.097 27 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 27 K C 2.147 178.711 176.600 -0.060 0.000 1.049 27 K CA 0.604 56.883 56.287 -0.012 0.000 0.933 27 K CB -0.033 32.489 32.500 0.037 0.000 0.717 27 K HN 0.110 nan 8.250 nan 0.000 0.442 28 L N 0.372 121.505 121.223 -0.150 0.000 2.005 28 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 28 L C 2.396 179.196 176.870 -0.116 0.000 1.072 28 L CA 0.907 55.600 54.840 -0.244 0.000 0.744 28 L CB -0.618 41.068 42.059 -0.623 0.000 0.895 28 L HN -0.010 nan 8.230 nan 0.000 0.433 29 V N 0.218 120.075 119.914 -0.094 0.000 2.392 29 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 29 V C 2.477 178.570 176.094 -0.002 0.000 1.059 29 V CA 2.019 64.305 62.300 -0.025 0.000 1.051 29 V CB -0.583 31.226 31.823 -0.022 0.000 0.658 29 V HN 0.495 nan 8.190 nan 0.000 0.455 30 E N 2.382 122.575 120.200 -0.011 0.000 2.002 30 E HA -0.283 4.066 4.350 -0.001 0.000 0.205 30 E C 1.590 178.200 176.600 0.017 0.000 1.020 30 E CA 2.240 58.641 56.400 0.003 0.000 0.856 30 E CB -0.640 29.060 29.700 -0.000 0.000 0.788 30 E HN 0.759 nan 8.360 nan 0.000 0.477 31 D N -0.001 120.411 120.400 0.020 0.000 2.392 31 D HA -0.101 4.538 4.640 -0.001 0.000 0.228 31 D C 0.388 176.722 176.300 0.057 0.000 1.003 31 D CA 0.104 54.126 54.000 0.037 0.000 0.917 31 D CB -0.402 40.423 40.800 0.040 0.000 0.890 31 D HN 0.214 nan 8.370 nan 0.000 0.532 32 L N 1.279 122.540 121.223 0.064 0.000 2.363 32 L HA 0.212 4.551 4.340 -0.001 0.000 0.286 32 L C -0.499 176.411 176.870 0.067 0.000 1.106 32 L CA -0.365 54.530 54.840 0.091 0.000 0.859 32 L CB 0.163 42.295 42.059 0.121 0.000 1.223 32 L HN -0.227 nan 8.230 nan 0.000 0.446 33 K N 4.162 124.599 120.400 0.061 0.000 2.285 33 K HA 0.450 4.769 4.320 -0.001 0.000 0.286 33 K C -0.452 176.175 176.600 0.046 0.000 1.072 33 K CA -0.130 56.185 56.287 0.046 0.000 0.913 33 K CB 0.920 33.443 32.500 0.039 0.000 1.067 33 K HN 0.559 nan 8.250 nan 0.000 0.479 34 T N 1.895 116.473 114.554 0.041 0.000 2.952 34 T HA 0.226 4.575 4.350 -0.001 0.000 0.305 34 T C 1.060 175.779 174.700 0.031 0.000 1.064 34 T CA -0.679 61.444 62.100 0.039 0.000 1.008 34 T CB 2.513 71.409 68.868 0.047 0.000 1.078 34 T HN 0.516 nan 8.240 nan 0.000 0.459 35 R N 1.637 122.154 120.500 0.028 0.000 2.096 35 R HA -0.027 4.312 4.340 -0.001 0.000 0.229 35 R C 1.356 177.670 176.300 0.023 0.000 1.134 35 R CA 1.666 57.780 56.100 0.024 0.000 0.917 35 R CB -0.016 30.297 30.300 0.022 0.000 0.832 35 R HN 0.530 nan 8.270 nan 0.000 0.430 36 E N 1.342 121.557 120.200 0.025 0.000 2.381 36 E HA -0.066 4.284 4.350 -0.001 0.000 0.198 36 E C 0.041 176.656 176.600 0.026 0.000 1.204 36 E CA 0.283 56.697 56.400 0.024 0.000 0.998 36 E CB -0.753 28.962 29.700 0.024 0.000 1.080 36 E HN 0.346 nan 8.360 nan 0.000 0.481 37 T N 0.439 115.009 114.554 0.026 0.000 2.701 37 T HA -0.086 4.263 4.350 -0.001 0.000 0.354 37 T C 0.395 175.108 174.700 0.022 0.000 1.085 37 T CA 1.001 63.117 62.100 0.026 0.000 1.094 37 T CB 0.828 69.710 68.868 0.023 0.000 1.010 37 T HN 0.543 nan 8.240 nan 0.000 0.548 38 E N 0.183 120.395 120.200 0.021 0.000 3.975 38 E HA -0.057 4.292 4.350 -0.001 0.000 0.381 38 E C -0.949 175.661 176.600 0.017 0.000 2.441 38 E CA -0.404 56.007 56.400 0.017 0.000 2.271 38 E CB -0.868 28.843 29.700 0.017 0.000 0.766 38 E HN 0.532 nan 8.360 nan 0.000 0.673 39 E N 0.189 120.399 120.200 0.016 0.000 2.603 39 E HA 0.078 4.428 4.350 -0.001 0.000 0.211 39 E C 0.850 177.461 176.600 0.019 0.000 0.995 39 E CA 0.131 56.540 56.400 0.015 0.000 0.990 39 E CB 0.773 30.479 29.700 0.011 0.000 1.036 39 E HN 0.281 nan 8.360 nan 0.000 0.475 40 Q N 1.518 121.331 119.800 0.022 0.000 2.297 40 Q HA -0.004 4.336 4.340 -0.001 0.000 0.204 40 Q C 1.518 177.539 176.000 0.037 0.000 0.962 40 Q CA 1.224 57.044 55.803 0.027 0.000 0.879 40 Q CB 0.143 28.897 28.738 0.026 0.000 0.947 40 Q HN 0.092 nan 8.270 nan 0.000 0.462 41 K N -0.211 120.212 120.400 0.037 0.000 2.020 41 K HA -0.155 4.164 4.320 -0.001 0.000 0.212 41 K C 2.060 178.688 176.600 0.046 0.000 1.050 41 K CA 1.437 57.753 56.287 0.048 0.000 0.929 41 K CB -0.135 32.389 32.500 0.040 0.000 0.714 41 K HN 0.147 nan 8.250 nan 0.000 0.443 42 R N 0.850 121.367 120.500 0.028 0.000 2.103 42 R HA -0.122 4.217 4.340 -0.001 0.000 0.242 42 R C 1.825 178.144 176.300 0.031 0.000 1.142 42 R CA 1.304 57.416 56.100 0.020 0.000 0.960 42 R CB -0.713 29.593 30.300 0.010 0.000 0.858 42 R HN 0.326 nan 8.270 nan 0.000 0.439 43 N N 0.383 119.103 118.700 0.034 0.000 2.300 43 N HA -0.099 4.640 4.740 -0.001 0.000 0.179 43 N C 1.778 177.320 175.510 0.053 0.000 1.016 43 N CA 0.660 53.732 53.050 0.036 0.000 0.876 43 N CB -0.197 38.306 38.487 0.028 0.000 0.979 43 N HN 0.254 nan 8.380 nan 0.000 0.432 44 R N 0.673 121.214 120.500 0.068 0.000 2.073 44 R HA 0.032 4.371 4.340 -0.001 0.000 0.229 44 R C 1.810 178.200 176.300 0.150 0.000 1.120 44 R CA 0.733 56.889 56.100 0.092 0.000 0.967 44 R CB -0.098 30.259 30.300 0.095 0.000 0.862 44 R HN -0.081 nan 8.270 nan 0.000 0.436 45 V N 1.226 121.239 119.914 0.165 0.000 2.343 45 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 45 V C 2.385 178.581 176.094 0.170 0.000 1.051 45 V CA 1.849 64.285 62.300 0.227 0.000 1.036 45 V CB -0.457 31.390 31.823 0.041 0.000 0.654 45 V HN 0.376 nan 8.190 nan 0.000 0.451 46 R N -0.485 120.069 120.500 0.090 0.000 2.115 46 R HA -0.094 4.246 4.340 -0.001 0.000 0.230 46 R C 2.581 178.925 176.300 0.073 0.000 1.111 46 R CA 1.472 57.614 56.100 0.069 0.000 0.976 46 R CB -0.440 29.883 30.300 0.038 0.000 0.870 46 R HN 0.440 nan 8.270 nan 0.000 0.445 47 S N 1.219 116.960 115.700 0.069 0.000 2.348 47 S HA -0.098 4.371 4.470 -0.001 0.000 0.221 47 S C 2.016 176.637 174.600 0.035 0.000 1.033 47 S CA 1.118 59.344 58.200 0.044 0.000 1.010 47 S CB -0.161 63.062 63.200 0.038 0.000 0.891 47 S HN 0.197 nan 8.310 nan 0.000 0.442 48 I N 1.513 122.123 120.570 0.067 0.000 2.163 48 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 48 I C 2.109 178.224 176.117 -0.002 0.000 1.085 48 I CA 1.207 62.511 61.300 0.008 0.000 1.347 48 I CB -0.484 37.535 38.000 0.031 0.000 1.044 48 I HN 0.242 nan 8.210 nan 0.000 0.408 49 L N 0.236 121.547 121.223 0.146 0.000 2.079 49 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 49 L C 2.769 179.688 176.870 0.082 0.000 1.081 49 L CA 1.323 56.281 54.840 0.197 0.000 0.752 49 L CB -0.602 41.606 42.059 0.249 0.000 0.896 49 L HN 0.277 nan 8.230 nan 0.000 0.433 50 R N 0.676 121.197 120.500 0.036 0.000 2.148 50 R HA -0.113 4.226 4.340 -0.001 0.000 0.227 50 R C 2.159 178.422 176.300 -0.063 0.000 1.103 50 R CA 1.077 57.171 56.100 -0.011 0.000 0.983 50 R CB -0.085 30.217 30.300 0.003 0.000 0.874 50 R HN 0.355 nan 8.270 nan 0.000 0.451 51 I N 0.328 120.838 120.570 -0.099 0.000 2.500 51 I HA -0.198 3.971 4.170 -0.001 0.000 0.252 51 I C 1.993 177.961 176.117 -0.248 0.000 1.142 51 I CA 0.809 62.016 61.300 -0.155 0.000 1.451 51 I CB -0.045 37.850 38.000 -0.176 0.000 1.093 51 I HN 0.172 nan 8.210 nan 0.000 0.430 52 I N 0.768 121.151 120.570 -0.312 0.000 2.315 52 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 52 I C 2.413 178.445 176.117 -0.141 0.000 1.117 52 I CA 1.310 62.426 61.300 -0.306 0.000 1.404 52 I CB -0.296 37.611 38.000 -0.156 0.000 1.071 52 I HN 0.146 nan 8.210 nan 0.000 0.419 53 K N 0.640 120.930 120.400 -0.183 0.000 2.026 53 K HA -0.071 4.248 4.320 -0.001 0.000 0.208 53 K C -1.624 175.101 176.600 0.207 0.000 1.048 53 K CA 0.859 57.062 56.287 -0.140 0.000 0.929 53 K CB -1.152 31.172 32.500 -0.294 0.000 0.713 53 K HN 0.294 nan 8.250 nan 0.000 0.439 54 P HA 0.107 nan 4.420 nan 0.000 0.281 54 P C -0.684 176.641 177.300 0.043 0.000 1.249 54 P CA -0.340 62.879 63.100 0.198 0.000 0.810 54 P CB 0.939 32.688 31.700 0.081 0.000 1.008 55 C N 2.681 122.016 119.300 0.057 0.000 2.627 55 C HA 0.066 4.525 4.460 -0.001 0.000 0.404 55 C C 2.262 177.197 174.990 -0.091 0.000 1.340 55 C CA -0.008 59.000 59.018 -0.016 0.000 1.758 55 C CB -1.955 25.776 27.740 -0.015 0.000 2.501 55 C HN 0.609 nan 8.230 nan 0.000 0.588 56 N N 1.097 119.710 118.700 -0.145 0.000 2.084 56 N HA -0.103 4.636 4.740 -0.001 0.000 0.190 56 N C -0.235 175.057 175.510 -0.363 0.000 1.030 56 N CA 1.088 53.977 53.050 -0.268 0.000 0.849 56 N CB -0.029 38.276 38.487 -0.302 0.000 1.012 56 N HN 0.761 nan 8.380 nan 0.000 0.423 57 H N -0.822 118.286 119.070 0.063 0.000 2.667 57 H HA 0.510 5.065 4.556 -0.001 0.000 0.353 57 H C -1.285 174.192 175.328 0.249 0.000 1.072 57 H CA -0.744 55.404 56.048 0.166 0.000 1.214 57 H CB 2.131 32.002 29.762 0.181 0.000 1.600 57 H HN -0.216 nan 8.280 nan 0.000 0.527 58 V N 3.679 123.785 119.914 0.320 0.000 2.577 58 V HA 0.238 4.357 4.120 -0.001 0.000 0.303 58 V C -0.978 175.144 176.094 0.047 0.000 1.042 58 V CA -0.722 61.697 62.300 0.197 0.000 0.872 58 V CB 2.094 33.966 31.823 0.082 0.000 0.998 58 V HN 0.478 nan 8.190 nan 0.000 0.423 59 L N 4.643 125.736 121.223 -0.217 0.000 2.305 59 L HA 0.735 5.074 4.340 -0.001 0.000 0.284 59 L C -0.009 176.764 176.870 -0.162 0.000 1.013 59 L CA 0.542 55.120 54.840 -0.437 0.000 0.819 59 L CB 1.861 43.157 42.059 -1.272 0.000 1.227 59 L HN 0.669 nan 8.230 nan 0.000 0.417 60 S N 5.978 121.634 115.700 -0.073 0.000 2.454 60 S HA 0.847 5.316 4.470 -0.001 0.000 0.306 60 S C -0.875 173.640 174.600 -0.142 0.000 1.100 60 S CA -0.611 57.535 58.200 -0.090 0.000 1.087 60 S CB 1.256 64.484 63.200 0.046 0.000 1.019 60 S HN 0.546 nan 8.310 nan 0.000 0.480 61 L N -0.060 121.057 121.223 -0.178 0.000 2.393 61 L HA 0.898 5.238 4.340 -0.001 0.000 0.260 61 L C -0.430 176.412 176.870 -0.047 0.000 1.002 61 L CA -0.709 54.104 54.840 -0.046 0.000 0.818 61 L CB 1.586 43.683 42.059 0.065 0.000 1.369 61 L HN 0.411 nan 8.230 nan 0.000 0.412 62 S N 1.180 116.880 115.700 0.001 0.000 2.536 62 S HA 0.934 5.403 4.470 -0.001 0.000 0.298 62 S C -1.064 173.591 174.600 0.092 0.000 1.083 62 S CA -0.431 57.729 58.200 -0.066 0.000 0.995 62 S CB 1.342 64.491 63.200 -0.085 0.000 1.058 62 S HN 0.700 nan 8.310 nan 0.000 0.488 63 F N -0.056 119.877 119.950 -0.028 0.000 2.665 63 F HA 0.711 5.237 4.527 -0.001 0.000 0.308 63 F C -3.316 172.494 175.800 0.016 0.000 1.112 63 F CA -2.416 55.580 58.000 -0.007 0.000 0.972 63 F CB 0.935 39.944 39.000 0.016 0.000 1.295 63 F HN 0.261 nan 8.300 nan 0.000 0.440 64 P HA 0.390 nan 4.420 nan 0.000 0.285 64 P C -1.050 176.472 177.300 0.370 0.000 1.259 64 P CA -0.137 63.074 63.100 0.185 0.000 0.794 64 P CB 2.172 33.892 31.700 0.034 0.000 0.940 65 I N 2.869 123.656 120.570 0.361 0.000 2.545 65 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 65 I C 0.505 176.767 176.117 0.241 0.000 1.040 65 I CA -0.994 60.494 61.300 0.313 0.000 1.068 65 I CB 2.373 40.475 38.000 0.170 0.000 1.251 65 I HN 0.374 nan 8.210 nan 0.000 0.424 66 R N 6.127 126.598 120.500 -0.049 0.000 2.196 66 R HA 0.324 4.663 4.340 -0.001 0.000 0.340 66 R C 0.080 176.215 176.300 -0.274 0.000 1.043 66 R CA -0.602 55.165 56.100 -0.556 0.000 0.883 66 R CB 0.654 30.341 30.300 -1.022 0.000 1.078 66 R HN 0.525 nan 8.270 nan 0.000 0.462 67 R N 2.241 122.611 120.500 -0.215 0.000 2.863 67 R HA -0.051 4.288 4.340 -0.001 0.000 0.273 67 R C 0.414 176.635 176.300 -0.131 0.000 1.057 67 R CA -0.058 55.977 56.100 -0.108 0.000 1.191 67 R CB 0.429 30.681 30.300 -0.080 0.000 1.104 67 R HN 0.680 nan 8.270 nan 0.000 0.519 68 D N 0.832 121.187 120.400 -0.076 0.000 2.219 68 D HA -0.137 4.502 4.640 -0.001 0.000 0.205 68 D C 0.993 177.243 176.300 -0.083 0.000 0.970 68 D CA 1.365 55.321 54.000 -0.072 0.000 0.851 68 D CB -0.150 40.627 40.800 -0.039 0.000 0.943 68 D HN 0.547 nan 8.370 nan 0.000 0.488 69 D N -1.479 118.868 120.400 -0.088 0.000 2.336 69 D HA 0.141 4.780 4.640 -0.001 0.000 0.229 69 D C 1.527 177.762 176.300 -0.107 0.000 1.061 69 D CA 0.738 54.688 54.000 -0.083 0.000 0.875 69 D CB 0.049 40.806 40.800 -0.070 0.000 0.904 69 D HN 0.169 nan 8.370 nan 0.000 0.525 70 G N -0.027 108.678 108.800 -0.159 0.000 2.258 70 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.233 70 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.233 70 G C 0.488 175.201 174.900 -0.312 0.000 1.006 70 G CA 0.224 45.194 45.100 -0.217 0.000 0.620 70 G HN 0.854 nan 8.290 nan 0.000 0.511 71 S N -0.240 115.326 115.700 -0.223 0.000 2.580 71 S HA 0.529 4.999 4.470 -0.001 0.000 0.274 71 S C -0.047 174.409 174.600 -0.239 0.000 1.329 71 S CA -0.328 57.766 58.200 -0.176 0.000 1.036 71 S CB 0.858 64.022 63.200 -0.059 0.000 0.919 71 S HN 0.431 nan 8.310 nan 0.000 0.515 72 W N 1.050 122.350 121.300 0.000 0.000 2.316 72 W HA 0.478 5.137 4.660 -0.001 0.000 0.311 72 W C 0.722 177.238 176.519 -0.005 0.000 1.217 72 W CA -0.319 57.026 57.345 0.001 0.000 1.199 72 W CB 0.627 30.086 29.460 -0.001 0.000 1.202 72 W HN 0.785 nan 8.180 nan 0.000 0.528 73 E N 2.114 122.471 120.200 0.262 0.000 2.234 73 E HA 0.415 4.764 4.350 -0.001 0.000 0.266 73 E C -1.580 175.068 176.600 0.080 0.000 0.877 73 E CA -0.727 55.754 56.400 0.135 0.000 0.758 73 E CB 1.746 31.505 29.700 0.098 0.000 1.170 73 E HN 0.201 nan 8.360 nan 0.000 0.415 74 V N 6.530 126.448 119.914 0.005 0.000 2.389 74 V HA 0.178 4.297 4.120 -0.001 0.000 0.264 74 V C 0.353 176.324 176.094 -0.204 0.000 1.049 74 V CA -0.477 61.764 62.300 -0.097 0.000 0.932 74 V CB 0.339 32.115 31.823 -0.078 0.000 1.011 74 V HN 0.499 nan 8.190 nan 0.000 0.475 75 I N 3.416 123.731 120.570 -0.425 0.000 2.437 75 I HA 0.696 4.865 4.170 -0.001 0.000 0.298 75 I C 0.015 175.729 176.117 -0.671 0.000 0.984 75 I CA -0.528 60.450 61.300 -0.537 0.000 1.214 75 I CB 1.757 39.388 38.000 -0.615 0.000 1.365 75 I HN 0.799 nan 8.210 nan 0.000 0.469 76 E N 4.364 124.307 120.200 -0.428 0.000 2.207 76 E HA 0.807 5.156 4.350 -0.001 0.000 0.270 76 E C -0.701 175.684 176.600 -0.359 0.000 0.927 76 E CA -0.906 55.269 56.400 -0.374 0.000 0.799 76 E CB 2.192 31.730 29.700 -0.270 0.000 1.172 76 E HN 0.928 nan 8.360 nan 0.000 0.404 77 G N 1.270 109.850 108.800 -0.368 0.000 2.694 77 G HA2 0.597 4.556 3.960 -0.001 0.000 0.290 77 G HA3 0.597 4.556 3.960 -0.001 0.000 0.290 77 G C -1.878 172.791 174.900 -0.385 0.000 1.386 77 G CA -0.746 44.225 45.100 -0.215 0.000 0.872 77 G HN 0.455 nan 8.290 nan 0.000 0.475 78 Y N -1.157 119.287 120.300 0.240 0.000 2.581 78 Y HA 0.740 5.289 4.550 -0.001 0.000 0.337 78 Y C -0.012 176.018 175.900 0.218 0.000 1.108 78 Y CA -1.023 57.175 58.100 0.164 0.000 1.033 78 Y CB 2.748 41.255 38.460 0.078 0.000 1.318 78 Y HN 0.686 nan 8.280 nan 0.000 0.459 79 R N 1.530 122.177 120.500 0.245 0.000 2.533 79 R HA 0.902 5.241 4.340 -0.001 0.000 0.288 79 R C -1.771 174.664 176.300 0.225 0.000 1.039 79 R CA -0.595 55.643 56.100 0.230 0.000 0.909 79 R CB 1.424 31.855 30.300 0.218 0.000 1.195 79 R HN 0.867 nan 8.270 nan 0.000 0.438 80 A N 3.751 126.701 122.820 0.217 0.000 2.324 80 A HA 0.464 4.783 4.320 -0.001 0.000 0.330 80 A C -0.978 176.739 177.584 0.223 0.000 1.165 80 A CA -0.664 51.499 52.037 0.210 0.000 0.813 80 A CB 1.383 20.436 19.000 0.090 0.000 1.197 80 A HN 0.762 nan 8.150 nan 0.000 0.484 81 Q N 0.871 120.819 119.800 0.247 0.000 2.357 81 Q HA 0.257 4.596 4.340 -0.001 0.000 0.266 81 Q C 0.050 176.134 176.000 0.141 0.000 1.021 81 Q CA -0.457 55.440 55.803 0.156 0.000 0.784 81 Q CB 1.612 30.401 28.738 0.085 0.000 1.243 81 Q HN 0.972 nan 8.270 nan 0.000 0.465 82 H N 1.730 120.824 119.070 0.039 0.000 2.317 82 H HA 0.143 4.698 4.556 -0.001 0.000 0.304 82 H C -0.003 175.363 175.328 0.063 0.000 1.067 82 H CA 1.253 57.315 56.048 0.023 0.000 1.352 82 H CB 0.732 30.477 29.762 -0.028 0.000 1.398 82 H HN 0.431 nan 8.280 nan 0.000 0.510 83 S N -1.135 114.572 115.700 0.012 0.000 2.546 83 S HA 0.314 4.783 4.470 -0.001 0.000 0.274 83 S C -0.628 174.052 174.600 0.132 0.000 1.121 83 S CA -0.711 57.528 58.200 0.066 0.000 0.887 83 S CB 1.878 65.232 63.200 0.257 0.000 1.094 83 S HN 0.432 nan 8.310 nan 0.000 0.474 84 Q N 1.504 121.371 119.800 0.113 0.000 2.172 84 Q HA 0.203 4.542 4.340 -0.001 0.000 0.217 84 Q C 1.203 177.190 176.000 -0.021 0.000 0.832 84 Q CA -0.235 55.589 55.803 0.035 0.000 1.010 84 Q CB 0.208 28.970 28.738 0.040 0.000 1.133 84 Q HN 0.796 nan 8.270 nan 0.000 0.489 85 H N -0.959 118.058 119.070 -0.088 0.000 2.456 85 H HA 0.079 4.634 4.556 -0.001 0.000 0.296 85 H C 0.008 175.285 175.328 -0.086 0.000 1.079 85 H CA 0.748 56.675 56.048 -0.203 0.000 1.322 85 H CB 0.363 29.977 29.762 -0.246 0.000 1.388 85 H HN -0.063 nan 8.280 nan 0.000 0.538 86 R N 1.143 121.266 120.500 -0.630 0.000 2.803 86 R HA 0.379 4.718 4.340 -0.001 0.000 0.276 86 R C -0.352 175.843 176.300 -0.175 0.000 0.978 86 R CA -0.161 55.708 56.100 -0.385 0.000 0.939 86 R CB 2.033 32.044 30.300 -0.481 0.000 1.179 86 R HN 0.437 nan 8.270 nan 0.000 0.472 87 T N -1.128 113.386 114.554 -0.067 0.000 2.900 87 T HA 0.628 4.977 4.350 -0.001 0.000 0.295 87 T C -2.414 172.321 174.700 0.059 0.000 1.044 87 T CA -1.660 60.431 62.100 -0.015 0.000 0.995 87 T CB 2.347 71.213 68.868 -0.004 0.000 1.072 87 T HN 0.287 nan 8.240 nan 0.000 0.473 88 P HA 0.395 nan 4.420 nan 0.000 0.279 88 P C -0.259 176.906 177.300 -0.226 0.000 1.282 88 P CA -0.539 62.476 63.100 -0.142 0.000 0.788 88 P CB 0.456 32.018 31.700 -0.231 0.000 1.139 89 C N 0.181 119.345 119.300 -0.227 0.000 2.605 89 C HA 0.419 4.878 4.460 -0.001 0.000 0.404 89 C C 0.740 175.499 174.990 -0.385 0.000 1.284 89 C CA 0.466 59.354 59.018 -0.216 0.000 2.199 89 C CB -0.854 26.809 27.740 -0.128 0.000 2.647 89 C HN 0.504 nan 8.230 nan 0.000 0.604 90 K N 0.810 121.013 120.400 -0.327 0.000 2.427 90 K HA 0.727 5.046 4.320 -0.001 0.000 0.252 90 K C -0.500 175.992 176.600 -0.180 0.000 0.931 90 K CA 0.067 56.109 56.287 -0.409 0.000 0.793 90 K CB 1.606 33.764 32.500 -0.569 0.000 1.211 90 K HN 1.097 nan 8.250 nan 0.000 0.426 91 G N 0.836 109.549 108.800 -0.146 0.000 2.384 91 G HA2 0.422 4.381 3.960 -0.001 0.000 0.300 91 G HA3 0.422 4.381 3.960 -0.001 0.000 0.300 91 G C -0.680 174.202 174.900 -0.031 0.000 1.582 91 G CA -0.381 44.683 45.100 -0.061 0.000 0.875 91 G HN 0.736 nan 8.290 nan 0.000 0.628 92 G N -1.081 107.716 108.800 -0.006 0.000 2.563 92 G HA2 0.607 4.566 3.960 -0.001 0.000 0.283 92 G HA3 0.607 4.566 3.960 -0.001 0.000 0.283 92 G C -0.165 174.764 174.900 0.048 0.000 1.309 92 G CA -0.759 44.345 45.100 0.007 0.000 1.022 92 G HN 0.797 nan 8.290 nan 0.000 0.501 93 I N 0.197 120.787 120.570 0.035 0.000 2.411 93 I HA 0.318 4.487 4.170 -0.001 0.000 0.284 93 I C 0.104 176.223 176.117 0.003 0.000 1.012 93 I CA -0.563 60.782 61.300 0.075 0.000 1.119 93 I CB 1.848 39.908 38.000 0.101 0.000 1.261 93 I HN 0.345 nan 8.210 nan 0.000 0.448 94 R N 5.563 126.117 120.500 0.090 0.000 2.221 94 R HA 0.335 4.674 4.340 -0.001 0.000 0.327 94 R C -1.417 175.037 176.300 0.257 0.000 1.033 94 R CA -0.422 55.742 56.100 0.106 0.000 0.887 94 R CB 0.683 31.055 30.300 0.121 0.000 1.057 94 R HN 0.350 nan 8.270 nan 0.000 0.455 95 Y N 2.503 122.815 120.300 0.020 0.000 2.454 95 Y HA 0.369 4.919 4.550 -0.001 0.000 0.345 95 Y C 0.084 175.998 175.900 0.024 0.000 0.970 95 Y CA -0.694 57.405 58.100 -0.002 0.000 1.204 95 Y CB 1.249 39.705 38.460 -0.005 0.000 1.122 95 Y HN 0.521 nan 8.280 nan 0.000 0.514 96 S N 0.703 116.502 115.700 0.165 0.000 2.543 96 S HA 0.237 4.706 4.470 -0.001 0.000 0.274 96 S C 0.603 175.255 174.600 0.087 0.000 1.149 96 S CA -0.158 58.114 58.200 0.119 0.000 0.866 96 S CB 0.830 64.100 63.200 0.115 0.000 1.111 96 S HN 0.648 nan 8.310 nan 0.000 0.457 97 T N 0.025 114.626 114.554 0.078 0.000 3.113 97 T HA 0.069 4.418 4.350 -0.001 0.000 0.263 97 T C 0.504 175.244 174.700 0.066 0.000 1.143 97 T CA 1.156 63.296 62.100 0.066 0.000 1.090 97 T CB -0.409 68.496 68.868 0.063 0.000 0.922 97 T HN 0.484 nan 8.240 nan 0.000 0.521 98 D N 1.673 122.116 120.400 0.072 0.000 2.340 98 D HA 0.115 4.755 4.640 -0.001 0.000 0.220 98 D C 0.903 177.248 176.300 0.074 0.000 1.039 98 D CA 0.014 54.055 54.000 0.069 0.000 0.866 98 D CB 0.163 41.003 40.800 0.067 0.000 0.913 98 D HN 0.562 nan 8.370 nan 0.000 0.523 99 V N -0.189 119.776 119.914 0.085 0.000 2.637 99 V HA 0.543 4.662 4.120 -0.001 0.000 0.296 99 V C 0.200 176.309 176.094 0.026 0.000 1.046 99 V CA -0.442 61.904 62.300 0.077 0.000 1.066 99 V CB 1.137 33.035 31.823 0.124 0.000 0.968 99 V HN 0.091 nan 8.190 nan 0.000 0.483 100 S N 3.065 118.702 115.700 -0.105 0.000 2.732 100 S HA 0.520 4.989 4.470 -0.001 0.000 0.293 100 S C 0.404 174.622 174.600 -0.637 0.000 1.159 100 S CA -0.009 58.012 58.200 -0.299 0.000 0.847 100 S CB 1.213 64.338 63.200 -0.126 0.000 1.169 100 S HN 1.066 nan 8.310 nan 0.000 0.501 101 V N 0.614 120.040 119.914 -0.813 0.000 2.759 101 V HA -0.103 4.016 4.120 -0.001 0.000 0.256 101 V C 1.462 177.359 176.094 -0.329 0.000 1.080 101 V CA 2.330 64.221 62.300 -0.682 0.000 1.101 101 V CB -0.913 30.656 31.823 -0.423 0.000 0.698 101 V HN 0.928 nan 8.190 nan 0.000 0.477 102 D N -0.778 119.494 120.400 -0.213 0.000 2.162 102 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 102 D C 2.166 178.432 176.300 -0.056 0.000 0.964 102 D CA 1.053 54.988 54.000 -0.109 0.000 0.847 102 D CB -0.023 40.775 40.800 -0.003 0.000 0.988 102 D HN 0.497 nan 8.370 nan 0.000 0.480 103 E N 0.041 120.243 120.200 0.004 0.000 2.070 103 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 103 E C 1.943 178.513 176.600 -0.049 0.000 1.004 103 E CA 1.054 57.505 56.400 0.085 0.000 0.805 103 E CB 0.116 29.896 29.700 0.133 0.000 0.744 103 E HN 0.087 nan 8.360 nan 0.000 0.451 104 V N 0.911 120.773 119.914 -0.087 0.000 2.307 104 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 104 V C 2.228 178.263 176.094 -0.098 0.000 1.045 104 V CA 1.988 64.249 62.300 -0.064 0.000 1.024 104 V CB -0.407 31.390 31.823 -0.044 0.000 0.651 104 V HN 0.221 nan 8.190 nan 0.000 0.449 105 K N 0.440 120.733 120.400 -0.179 0.000 2.044 105 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 105 K C 2.299 178.819 176.600 -0.133 0.000 1.049 105 K CA 1.710 57.836 56.287 -0.268 0.000 0.927 105 K CB -0.511 31.603 32.500 -0.643 0.000 0.713 105 K HN 0.483 nan 8.250 nan 0.000 0.443 106 A N 1.131 123.892 122.820 -0.098 0.000 1.877 106 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 106 A C 2.020 179.428 177.584 -0.293 0.000 1.186 106 A CA 1.247 53.191 52.037 -0.154 0.000 0.620 106 A CB -0.527 18.003 19.000 -0.784 0.000 0.822 106 A HN 0.098 nan 8.150 nan 0.000 0.443 107 L N -0.423 120.624 121.223 -0.293 0.000 2.079 107 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 107 L C 2.966 179.784 176.870 -0.086 0.000 1.081 107 L CA 1.980 56.742 54.840 -0.131 0.000 0.752 107 L CB -1.614 40.428 42.059 -0.027 0.000 0.896 107 L HN 0.452 nan 8.230 nan 0.000 0.433 108 A N -0.650 122.123 122.820 -0.078 0.000 1.930 108 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 108 A C 2.514 179.985 177.584 -0.188 0.000 1.175 108 A CA 1.841 53.844 52.037 -0.058 0.000 0.627 108 A CB -0.624 18.386 19.000 0.017 0.000 0.815 108 A HN 0.554 nan 8.150 nan 0.000 0.443 109 S N -0.121 115.387 115.700 -0.320 0.000 2.406 109 S HA -0.039 4.430 4.470 -0.001 0.000 0.228 109 S C 1.914 176.125 174.600 -0.648 0.000 1.020 109 S CA 1.162 58.848 58.200 -0.856 0.000 0.965 109 S CB -0.663 62.203 63.200 -0.557 0.000 0.798 109 S HN 0.442 nan 8.310 nan 0.000 0.488 110 L N 0.333 121.429 121.223 -0.212 0.000 2.042 110 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 110 L C 2.960 179.758 176.870 -0.119 0.000 1.076 110 L CA 1.394 56.211 54.840 -0.038 0.000 0.749 110 L CB -0.595 41.501 42.059 0.061 0.000 0.893 110 L HN 0.345 nan 8.230 nan 0.000 0.432 111 M N -0.565 118.959 119.600 -0.128 0.000 2.082 111 M HA -0.224 4.255 4.480 -0.001 0.000 0.258 111 M C 2.545 178.791 176.300 -0.090 0.000 1.069 111 M CA 2.544 57.798 55.300 -0.077 0.000 1.102 111 M CB -1.596 30.974 32.600 -0.051 0.000 1.336 111 M HN 0.420 nan 8.290 nan 0.000 0.404 112 T N -0.677 113.760 114.554 -0.195 0.000 2.777 112 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 112 T C 1.815 176.480 174.700 -0.059 0.000 1.040 112 T CA 1.294 63.340 62.100 -0.091 0.000 1.141 112 T CB -0.510 68.410 68.868 0.087 0.000 0.868 112 T HN 0.456 nan 8.240 nan 0.000 0.444 113 Y N 1.318 121.646 120.300 0.046 0.000 2.242 113 Y HA 0.108 4.657 4.550 -0.001 0.000 0.291 113 Y C 2.810 178.671 175.900 -0.066 0.000 1.137 113 Y CA 0.996 59.085 58.100 -0.019 0.000 1.181 113 Y CB -0.271 38.113 38.460 -0.127 0.000 0.989 113 Y HN 0.193 nan 8.280 nan 0.000 0.527 114 K N 0.516 120.947 120.400 0.052 0.000 1.987 114 K HA -0.248 4.071 4.320 -0.001 0.000 0.216 114 K C 2.124 178.741 176.600 0.028 0.000 1.051 114 K CA 2.229 58.528 56.287 0.020 0.000 0.942 114 K CB -0.695 31.808 32.500 0.006 0.000 0.722 114 K HN 0.331 nan 8.250 nan 0.000 0.444 115 C N 0.457 119.773 119.300 0.025 0.000 2.396 115 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 115 C C 2.915 177.916 174.990 0.018 0.000 1.231 115 C CA 1.054 60.076 59.018 0.007 0.000 1.775 115 C CB -1.196 26.558 27.740 0.022 0.000 2.036 115 C HN 0.700 nan 8.230 nan 0.000 0.484 116 A N -0.158 122.714 122.820 0.086 0.000 1.930 116 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 116 A C 2.264 179.889 177.584 0.068 0.000 1.175 116 A CA 1.890 53.992 52.037 0.107 0.000 0.627 116 A CB -0.663 18.447 19.000 0.183 0.000 0.815 116 A HN 0.368 nan 8.150 nan 0.000 0.443 117 V N 0.251 120.199 119.914 0.057 0.000 2.324 117 V HA -0.242 3.878 4.120 -0.001 0.000 0.250 117 V C 2.264 178.398 176.094 0.068 0.000 1.060 117 V CA 2.156 64.488 62.300 0.052 0.000 1.042 117 V CB -0.739 31.119 31.823 0.058 0.000 0.650 117 V HN 0.680 nan 8.190 nan 0.000 0.450 118 V N -3.324 116.622 119.914 0.054 0.000 3.342 118 V HA 0.319 4.438 4.120 -0.001 0.000 0.322 118 V C 0.469 176.571 176.094 0.012 0.000 1.370 118 V CA 0.031 62.360 62.300 0.049 0.000 1.170 118 V CB -0.397 31.448 31.823 0.037 0.000 1.101 118 V HN 0.564 nan 8.190 nan 0.000 0.442 119 D N -0.234 120.164 120.400 -0.002 0.000 2.837 119 D HA -0.149 4.490 4.640 -0.001 0.000 0.230 119 D C 0.146 176.355 176.300 -0.152 0.000 1.152 119 D CA 0.966 54.949 54.000 -0.028 0.000 0.736 119 D CB -1.088 39.732 40.800 0.033 0.000 1.084 119 D HN 0.502 nan 8.370 nan 0.000 0.429 120 V N 1.866 121.619 119.914 -0.267 0.000 2.432 120 V HA 0.214 4.333 4.120 -0.001 0.000 0.275 120 V C -1.473 174.206 176.094 -0.692 0.000 1.043 120 V CA -0.980 60.929 62.300 -0.652 0.000 0.925 120 V CB 1.716 33.188 31.823 -0.584 0.000 0.985 120 V HN -0.072 nan 8.190 nan 0.000 0.466 121 P HA 0.232 nan 4.420 nan 0.000 0.218 121 P C -0.696 176.280 177.300 -0.540 0.000 1.793 121 P CA 0.226 62.988 63.100 -0.564 0.000 0.941 121 P CB -0.481 30.985 31.700 -0.389 0.000 1.919 122 F N -0.149 119.615 119.950 -0.309 0.000 2.546 122 F HA 0.574 5.101 4.527 -0.001 0.000 0.320 122 F C 1.367 177.034 175.800 -0.221 0.000 1.076 122 F CA -1.284 56.539 58.000 -0.295 0.000 0.928 122 F CB 2.140 40.956 39.000 -0.307 0.000 1.189 122 F HN -0.009 nan 8.300 nan 0.000 0.465 123 G N 0.577 109.382 108.800 0.009 0.000 2.537 123 G HA2 0.480 4.440 3.960 -0.001 0.000 0.273 123 G HA3 0.480 4.440 3.960 -0.001 0.000 0.273 123 G C -0.317 174.613 174.900 0.051 0.000 1.189 123 G CA -0.541 44.580 45.100 0.034 0.000 0.881 123 G HN 0.861 nan 8.290 nan 0.000 0.535 124 G N -1.289 107.568 108.800 0.096 0.000 2.400 124 G HA2 0.751 4.710 3.960 -0.001 0.000 0.301 124 G HA3 0.751 4.710 3.960 -0.001 0.000 0.301 124 G C -0.396 174.531 174.900 0.046 0.000 1.154 124 G CA 0.376 45.498 45.100 0.036 0.000 0.852 124 G HN 1.312 nan 8.290 nan 0.000 0.511 125 A N 1.006 123.830 122.820 0.006 0.000 2.610 125 A HA 0.886 5.205 4.320 -0.001 0.000 0.291 125 A C -0.992 176.609 177.584 0.029 0.000 1.086 125 A CA -0.781 51.276 52.037 0.034 0.000 0.677 125 A CB 2.322 21.334 19.000 0.020 0.000 1.278 125 A HN 0.772 nan 8.150 nan 0.000 0.414 126 K N -0.498 119.942 120.400 0.068 0.000 2.546 126 K HA 0.785 5.104 4.320 -0.001 0.000 0.264 126 K C -1.111 175.573 176.600 0.140 0.000 0.937 126 K CA 0.369 56.702 56.287 0.077 0.000 0.833 126 K CB 2.192 34.722 32.500 0.050 0.000 1.378 126 K HN 1.601 nan 8.250 nan 0.000 0.432 127 A N 1.348 124.271 122.820 0.172 0.000 2.374 127 A HA 0.869 5.188 4.320 -0.001 0.000 0.317 127 A C -0.665 177.071 177.584 0.253 0.000 1.094 127 A CA -0.355 51.849 52.037 0.277 0.000 0.765 127 A CB 1.638 20.866 19.000 0.380 0.000 1.268 127 A HN 0.686 nan 8.150 nan 0.000 0.438 128 G N -0.023 108.952 108.800 0.292 0.000 2.687 128 G HA2 0.561 4.520 3.960 -0.001 0.000 0.301 128 G HA3 0.561 4.520 3.960 -0.001 0.000 0.301 128 G C -1.423 173.567 174.900 0.150 0.000 1.416 128 G CA -0.372 44.865 45.100 0.229 0.000 1.005 128 G HN 0.837 nan 8.290 nan 0.000 0.509 129 V N 1.727 121.655 119.914 0.024 0.000 2.459 129 V HA 0.401 4.521 4.120 -0.001 0.000 0.295 129 V C 0.467 176.489 176.094 -0.121 0.000 1.029 129 V CA -0.855 61.309 62.300 -0.226 0.000 0.874 129 V CB 1.815 33.284 31.823 -0.590 0.000 0.985 129 V HN 0.764 nan 8.190 nan 0.000 0.438 130 K N 6.204 126.538 120.400 -0.110 0.000 2.518 130 K HA 0.451 4.770 4.320 -0.001 0.000 0.244 130 K C -0.403 176.154 176.600 -0.071 0.000 1.232 130 K CA -0.089 56.183 56.287 -0.024 0.000 1.189 130 K CB -0.217 32.315 32.500 0.054 0.000 1.737 130 K HN 0.766 nan 8.250 nan 0.000 0.333 131 I N -2.324 118.187 120.570 -0.099 0.000 3.174 131 I HA 0.422 4.592 4.170 -0.001 0.000 0.313 131 I C -1.354 174.795 176.117 0.052 0.000 1.155 131 I CA -1.259 60.011 61.300 -0.050 0.000 0.977 131 I CB 2.152 39.977 38.000 -0.292 0.000 1.248 131 I HN 0.075 nan 8.210 nan 0.000 0.453 132 N N 2.707 121.515 118.700 0.181 0.000 2.511 132 N HA 0.413 5.152 4.740 -0.001 0.000 0.249 132 N C -2.133 173.547 175.510 0.284 0.000 0.971 132 N CA -1.872 51.289 53.050 0.186 0.000 0.938 132 N CB 1.612 40.184 38.487 0.142 0.000 1.131 132 N HN 0.389 nan 8.380 nan 0.000 0.505 133 P HA -0.172 nan 4.420 nan 0.000 0.220 133 P C 0.437 177.904 177.300 0.278 0.000 1.144 133 P CA 1.302 64.564 63.100 0.269 0.000 0.800 133 P CB 0.251 32.101 31.700 0.250 0.000 0.772 134 K N -1.031 119.488 120.400 0.198 0.000 2.283 134 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 134 K C 0.929 177.581 176.600 0.087 0.000 1.048 134 K CA 0.773 57.138 56.287 0.130 0.000 0.948 134 K CB -0.328 32.226 32.500 0.091 0.000 0.742 134 K HN 0.143 nan 8.250 nan 0.000 0.458 135 N N 0.209 118.950 118.700 0.068 0.000 2.362 135 N HA 0.023 4.762 4.740 -0.001 0.000 0.204 135 N C -0.972 174.265 175.510 -0.455 0.000 1.166 135 N CA 0.456 53.397 53.050 -0.183 0.000 0.831 135 N CB 0.220 38.523 38.487 -0.306 0.000 1.008 135 N HN 0.123 nan 8.380 nan 0.000 0.472 136 Y N -0.753 119.561 120.300 0.023 0.000 2.524 136 Y HA 0.260 4.809 4.550 -0.001 0.000 0.347 136 Y C 0.829 176.752 175.900 0.037 0.000 1.005 136 Y CA -1.365 56.747 58.100 0.020 0.000 1.025 136 Y CB 1.089 39.559 38.460 0.018 0.000 1.275 136 Y HN -0.171 nan 8.280 nan 0.000 0.460 137 T N -2.583 112.072 114.554 0.169 0.000 2.828 137 T HA 0.096 4.445 4.350 -0.001 0.000 0.290 137 T C 0.536 175.329 174.700 0.154 0.000 1.019 137 T CA -0.442 61.731 62.100 0.121 0.000 1.031 137 T CB 0.766 69.675 68.868 0.068 0.000 1.001 137 T HN 0.564 nan 8.240 nan 0.000 0.531 138 D N 0.630 121.119 120.400 0.148 0.000 2.123 138 D HA -0.121 4.518 4.640 -0.001 0.000 0.196 138 D C 1.965 178.339 176.300 0.124 0.000 0.992 138 D CA 1.329 55.453 54.000 0.208 0.000 0.833 138 D CB -0.612 40.321 40.800 0.221 0.000 0.954 138 D HN 0.737 nan 8.370 nan 0.000 0.455 139 N N 0.815 119.546 118.700 0.052 0.000 2.104 139 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 139 N C 1.404 176.873 175.510 -0.069 0.000 1.024 139 N CA 1.353 54.382 53.050 -0.036 0.000 0.853 139 N CB 0.053 38.528 38.487 -0.020 0.000 1.008 139 N HN 0.213 nan 8.380 nan 0.000 0.424 140 E N -0.433 119.774 120.200 0.011 0.000 2.152 140 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 140 E C 1.940 178.525 176.600 -0.025 0.000 0.983 140 E CA 0.571 56.986 56.400 0.023 0.000 0.818 140 E CB -0.012 29.779 29.700 0.152 0.000 0.758 140 E HN 0.406 nan 8.360 nan 0.000 0.467 141 L N 0.813 122.050 121.223 0.023 0.000 2.027 141 L HA -0.184 4.156 4.340 -0.001 0.000 0.206 141 L C 2.643 179.447 176.870 -0.109 0.000 1.074 141 L CA 1.248 56.134 54.840 0.078 0.000 0.745 141 L CB -0.343 41.924 42.059 0.346 0.000 0.898 141 L HN 0.161 nan 8.230 nan 0.000 0.433 142 E N 0.780 120.571 120.200 -0.682 0.000 2.048 142 E HA -0.307 4.042 4.350 -0.001 0.000 0.202 142 E C 2.161 178.419 176.600 -0.570 0.000 1.021 142 E CA 1.862 57.410 56.400 -1.419 0.000 0.825 142 E CB 0.052 28.936 29.700 -1.360 0.000 0.756 142 E HN 0.310 nan 8.360 nan 0.000 0.454 143 K N -0.074 120.135 120.400 -0.317 0.000 2.063 143 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 143 K C 2.274 178.848 176.600 -0.044 0.000 1.048 143 K CA 1.627 57.827 56.287 -0.145 0.000 0.928 143 K CB -0.202 32.255 32.500 -0.072 0.000 0.713 143 K HN 0.278 nan 8.250 nan 0.000 0.442 144 I N 0.596 121.153 120.570 -0.021 0.000 2.202 144 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 144 I C 2.854 179.057 176.117 0.142 0.000 1.091 144 I CA 1.599 62.947 61.300 0.081 0.000 1.368 144 I CB -0.462 37.487 38.000 -0.084 0.000 1.058 144 I HN 0.336 nan 8.210 nan 0.000 0.410 145 T N -0.103 114.561 114.554 0.183 0.000 2.812 145 T HA -0.151 4.198 4.350 -0.001 0.000 0.264 145 T C 2.076 176.923 174.700 0.245 0.000 1.042 145 T CA 1.009 63.321 62.100 0.354 0.000 1.140 145 T CB -0.225 68.993 68.868 0.584 0.000 0.870 145 T HN 0.233 nan 8.240 nan 0.000 0.445 146 R N 0.210 120.771 120.500 0.101 0.000 2.105 146 R HA -0.041 4.298 4.340 -0.001 0.000 0.239 146 R C 2.749 179.043 176.300 -0.010 0.000 1.135 146 R CA 1.703 57.827 56.100 0.040 0.000 0.967 146 R CB -0.287 29.978 30.300 -0.058 0.000 0.861 146 R HN 0.342 nan 8.270 nan 0.000 0.442 147 R N 0.240 120.703 120.500 -0.061 0.000 2.100 147 R HA -0.067 4.272 4.340 -0.001 0.000 0.220 147 R C 1.848 177.925 176.300 -0.372 0.000 1.091 147 R CA 0.976 56.943 56.100 -0.221 0.000 0.986 147 R CB -0.556 29.585 30.300 -0.265 0.000 0.888 147 R HN 0.102 nan 8.270 nan 0.000 0.444 148 F N 0.933 120.623 119.950 -0.434 0.000 2.134 148 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 148 F C 1.722 177.444 175.800 -0.129 0.000 1.097 148 F CA 1.988 59.790 58.000 -0.329 0.000 1.264 148 F CB -0.689 38.313 39.000 0.002 0.000 1.001 148 F HN 0.013 nan 8.300 nan 0.000 0.479 149 T N 1.054 115.582 114.554 -0.044 0.000 2.684 149 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 149 T C 2.129 176.778 174.700 -0.085 0.000 1.036 149 T CA 1.735 63.802 62.100 -0.056 0.000 1.148 149 T CB -0.222 68.696 68.868 0.083 0.000 0.863 149 T HN 0.155 nan 8.240 nan 0.000 0.436 150 M N 1.052 120.593 119.600 -0.098 0.000 2.108 150 M HA -0.064 4.415 4.480 -0.001 0.000 0.261 150 M C 2.272 178.493 176.300 -0.132 0.000 1.066 150 M CA 1.449 56.689 55.300 -0.101 0.000 1.107 150 M CB -0.897 31.636 32.600 -0.112 0.000 1.356 150 M HN 0.202 nan 8.290 nan 0.000 0.406 151 E N 0.302 120.373 120.200 -0.215 0.000 2.107 151 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 151 E C 2.250 178.740 176.600 -0.184 0.000 0.982 151 E CA 0.894 57.173 56.400 -0.202 0.000 0.809 151 E CB -0.387 29.162 29.700 -0.252 0.000 0.756 151 E HN 0.519 nan 8.360 nan 0.000 0.459 152 L N 0.382 121.445 121.223 -0.267 0.000 2.093 152 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 152 L C 2.518 179.390 176.870 0.004 0.000 1.085 152 L CA 1.017 55.752 54.840 -0.175 0.000 0.755 152 L CB -0.523 41.364 42.059 -0.287 0.000 0.904 152 L HN 0.044 nan 8.230 nan 0.000 0.435 153 A N 0.254 123.075 122.820 0.001 0.000 1.898 153 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 153 A C 2.303 179.912 177.584 0.042 0.000 1.181 153 A CA 1.434 53.517 52.037 0.077 0.000 0.620 153 A CB -0.340 18.708 19.000 0.080 0.000 0.819 153 A HN 0.280 nan 8.150 nan 0.000 0.442 154 K N -0.515 119.885 120.400 0.000 0.000 2.160 154 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 154 K C 0.810 177.429 176.600 0.031 0.000 1.047 154 K CA 1.259 57.546 56.287 -0.001 0.000 0.930 154 K CB -0.048 32.438 32.500 -0.023 0.000 0.720 154 K HN 0.219 nan 8.250 nan 0.000 0.450 155 K N -0.721 119.722 120.400 0.073 0.000 2.373 155 K HA 0.109 4.428 4.320 -0.001 0.000 0.202 155 K C 0.482 177.213 176.600 0.218 0.000 1.025 155 K CA 0.414 56.785 56.287 0.141 0.000 1.115 155 K CB 1.312 33.896 32.500 0.140 0.000 0.858 155 K HN 0.319 nan 8.250 nan 0.000 0.525 156 G N 1.431 110.306 108.800 0.124 0.000 2.204 156 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 156 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 156 G C 0.133 174.921 174.900 -0.185 0.000 1.062 156 G CA -0.257 44.830 45.100 -0.023 0.000 0.798 156 G HN 0.306 nan 8.290 nan 0.000 0.496 157 F N -0.585 119.326 119.950 -0.065 0.000 2.729 157 F HA 0.562 5.088 4.527 -0.001 0.000 0.315 157 F C 0.816 176.564 175.800 -0.085 0.000 1.102 157 F CA -0.272 57.681 58.000 -0.079 0.000 1.204 157 F CB 0.802 39.749 39.000 -0.087 0.000 1.052 157 F HN 0.289 nan 8.300 nan 0.000 0.551 158 I N -0.254 120.343 120.570 0.044 0.000 2.752 158 I HA 0.735 4.904 4.170 -0.001 0.000 0.295 158 I C -0.809 175.285 176.117 -0.039 0.000 1.219 158 I CA -0.352 60.932 61.300 -0.026 0.000 1.030 158 I CB 1.994 39.981 38.000 -0.022 0.000 1.259 158 I HN 0.038 nan 8.210 nan 0.000 0.423 159 G N 5.480 114.172 108.800 -0.180 0.000 2.351 159 G HA2 0.173 4.133 3.960 -0.001 0.000 0.296 159 G HA3 0.173 4.133 3.960 -0.001 0.000 0.296 159 G C -3.063 171.767 174.900 -0.117 0.000 1.685 159 G CA -0.611 44.376 45.100 -0.187 0.000 0.936 159 G HN 0.358 nan 8.290 nan 0.000 0.714 160 P HA -0.026 nan 4.420 nan 0.000 0.218 160 P C 1.759 179.208 177.300 0.249 0.000 1.146 160 P CA 1.982 65.166 63.100 0.141 0.000 0.813 160 P CB 0.301 32.075 31.700 0.124 0.000 0.778 161 G N -1.255 107.627 108.800 0.137 0.000 2.656 161 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.211 161 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.211 161 G C 1.331 176.255 174.900 0.039 0.000 1.137 161 G CA 0.315 45.496 45.100 0.134 0.000 0.802 161 G HN 0.202 nan 8.290 nan 0.000 0.527 162 V N -0.632 119.267 119.914 -0.024 0.000 2.492 162 V HA 0.248 4.368 4.120 -0.001 0.000 0.241 162 V C 0.304 176.313 176.094 -0.143 0.000 1.041 162 V CA 0.943 63.187 62.300 -0.092 0.000 1.057 162 V CB 0.109 31.849 31.823 -0.137 0.000 0.711 162 V HN 0.187 nan 8.190 nan 0.000 0.468 163 D N -0.857 119.448 120.400 -0.157 0.000 2.726 163 D HA 0.375 5.014 4.640 -0.001 0.000 0.203 163 D C -1.621 174.555 176.300 -0.207 0.000 1.297 163 D CA -0.112 53.772 54.000 -0.193 0.000 0.863 163 D CB 2.201 42.908 40.800 -0.156 0.000 1.669 163 D HN -0.041 nan 8.370 nan 0.000 0.561 164 V N 5.699 125.439 119.914 -0.291 0.000 2.325 164 V HA 0.464 4.584 4.120 -0.001 0.000 0.280 164 V C -2.039 173.919 176.094 -0.226 0.000 1.016 164 V CA -1.298 60.831 62.300 -0.284 0.000 0.818 164 V CB 1.489 33.041 31.823 -0.451 0.000 1.019 164 V HN 0.416 nan 8.190 nan 0.000 0.434 165 P HA 0.805 nan 4.420 nan 0.000 0.312 165 P C -0.599 176.665 177.300 -0.061 0.000 1.308 165 P CA -0.302 62.758 63.100 -0.067 0.000 0.743 165 P CB 0.961 32.662 31.700 0.001 0.000 1.364 166 A N -2.016 120.785 122.820 -0.032 0.000 2.489 166 A HA 0.566 4.886 4.320 -0.001 0.000 0.293 166 A C -3.019 174.543 177.584 -0.037 0.000 1.004 166 A CA -0.921 51.094 52.037 -0.036 0.000 0.626 166 A CB 0.159 19.133 19.000 -0.044 0.000 1.345 166 A HN 0.296 nan 8.150 nan 0.000 0.447 167 P HA 0.573 nan 4.420 nan 0.000 0.276 167 P C -0.610 176.660 177.300 -0.051 0.000 1.252 167 P CA 0.542 63.598 63.100 -0.073 0.000 0.802 167 P CB 1.485 33.138 31.700 -0.079 0.000 1.035 168 D N -0.995 119.368 120.400 -0.062 0.000 4.378 168 D HA 0.271 4.910 4.640 -0.001 0.000 0.318 168 D C -0.515 175.769 176.300 -0.027 0.000 1.651 168 D CA -0.478 53.508 54.000 -0.023 0.000 0.976 168 D CB 0.266 41.069 40.800 0.004 0.000 1.451 168 D HN 0.148 nan 8.370 nan 0.000 0.665 169 M N 1.060 120.663 119.600 0.006 0.000 2.268 169 M HA 0.192 4.671 4.480 -0.001 0.000 0.349 169 M C 0.037 176.341 176.300 0.006 0.000 1.485 169 M CA 0.554 55.867 55.300 0.022 0.000 1.094 169 M CB 0.822 33.456 32.600 0.058 0.000 1.843 169 M HN 0.486 nan 8.290 nan 0.000 0.460 170 S N -0.290 115.411 115.700 0.001 0.000 2.929 170 S HA -0.130 4.340 4.470 -0.001 0.000 0.271 170 S C 0.332 174.875 174.600 -0.094 0.000 1.295 170 S CA 1.561 59.767 58.200 0.010 0.000 1.277 170 S CB -1.480 61.782 63.200 0.105 0.000 1.557 170 S HN 0.959 nan 8.310 nan 0.000 0.666 171 T N -0.985 113.454 114.554 -0.191 0.000 2.885 171 T HA 0.793 5.142 4.350 -0.001 0.000 0.285 171 T C 0.281 174.877 174.700 -0.174 0.000 1.019 171 T CA 0.052 61.979 62.100 -0.289 0.000 1.010 171 T CB 2.325 70.902 68.868 -0.484 0.000 1.022 171 T HN 0.648 nan 8.240 nan 0.000 0.466 172 G N 0.597 109.293 108.800 -0.174 0.000 2.871 172 G HA2 0.399 4.358 3.960 -0.001 0.000 0.282 172 G HA3 0.399 4.358 3.960 -0.001 0.000 0.282 172 G C 0.297 175.103 174.900 -0.158 0.000 1.212 172 G CA -0.545 44.473 45.100 -0.136 0.000 0.812 172 G HN 0.663 nan 8.290 nan 0.000 0.547 173 E N -0.457 119.659 120.200 -0.140 0.000 2.108 173 E HA -0.252 4.097 4.350 -0.001 0.000 0.203 173 E C 2.410 178.870 176.600 -0.235 0.000 1.022 173 E CA 1.617 57.928 56.400 -0.148 0.000 0.823 173 E CB -0.003 29.622 29.700 -0.126 0.000 0.744 173 E HN 0.393 nan 8.360 nan 0.000 0.456 174 R N 0.520 120.824 120.500 -0.327 0.000 2.066 174 R HA -0.150 4.189 4.340 -0.001 0.000 0.232 174 R C 2.183 177.943 176.300 -0.899 0.000 1.131 174 R CA 1.698 57.442 56.100 -0.593 0.000 0.955 174 R CB 0.019 29.965 30.300 -0.590 0.000 0.851 174 R HN 0.172 nan 8.270 nan 0.000 0.432 175 E N 0.243 120.090 120.200 -0.588 0.000 2.107 175 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 175 E C 1.973 178.517 176.600 -0.093 0.000 0.982 175 E CA 0.662 56.878 56.400 -0.307 0.000 0.809 175 E CB -0.253 29.406 29.700 -0.068 0.000 0.756 175 E HN 0.309 nan 8.360 nan 0.000 0.459 176 M N 1.467 120.991 119.600 -0.127 0.000 2.149 176 M HA -0.089 4.390 4.480 -0.001 0.000 0.261 176 M C 2.412 178.708 176.300 -0.008 0.000 1.064 176 M CA 1.166 56.442 55.300 -0.040 0.000 1.102 176 M CB -1.355 31.212 32.600 -0.054 0.000 1.369 176 M HN 0.096 nan 8.290 nan 0.000 0.408 177 S N -0.572 115.068 115.700 -0.099 0.000 2.368 177 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 177 S C 1.719 176.394 174.600 0.126 0.000 1.030 177 S CA 0.993 59.171 58.200 -0.036 0.000 0.999 177 S CB -0.143 62.969 63.200 -0.146 0.000 0.844 177 S HN 0.489 nan 8.310 nan 0.000 0.459 178 W N 1.659 123.002 121.300 0.072 0.000 2.354 178 W HA 0.016 4.675 4.660 -0.001 0.000 0.315 178 W C 2.213 178.788 176.519 0.094 0.000 1.206 178 W CA 0.104 57.498 57.345 0.082 0.000 1.290 178 W CB -1.535 27.977 29.460 0.087 0.000 1.152 178 W HN 0.338 nan 8.180 nan 0.000 0.489 179 I N 0.697 121.469 120.570 0.337 0.000 2.113 179 I HA -0.378 3.791 4.170 -0.001 0.000 0.242 179 I C 2.564 178.804 176.117 0.206 0.000 1.064 179 I CA 2.126 63.568 61.300 0.235 0.000 1.320 179 I CB -1.172 36.934 38.000 0.176 0.000 1.028 179 I HN -0.121 nan 8.210 nan 0.000 0.406 180 A N 0.113 123.043 122.820 0.184 0.000 1.933 180 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 180 A C 1.990 179.711 177.584 0.230 0.000 1.175 180 A CA 2.333 54.488 52.037 0.196 0.000 0.628 180 A CB -0.733 18.398 19.000 0.218 0.000 0.814 180 A HN 0.511 nan 8.150 nan 0.000 0.444 181 D N -1.205 119.333 120.400 0.231 0.000 2.149 181 D HA -0.133 4.506 4.640 -0.001 0.000 0.201 181 D C 2.104 178.498 176.300 0.156 0.000 0.972 181 D CA 2.006 56.133 54.000 0.211 0.000 0.835 181 D CB -0.041 40.889 40.800 0.217 0.000 0.966 181 D HN 0.443 nan 8.370 nan 0.000 0.476 182 T N -2.236 112.414 114.554 0.159 0.000 2.942 182 T HA -0.162 4.187 4.350 -0.001 0.000 0.265 182 T C 1.996 176.742 174.700 0.078 0.000 1.062 182 T CA 0.763 62.920 62.100 0.096 0.000 1.139 182 T CB -0.745 68.169 68.868 0.076 0.000 0.883 182 T HN 0.309 nan 8.240 nan 0.000 0.468 183 Y N 1.833 122.143 120.300 0.017 0.000 2.145 183 Y HA 0.123 4.673 4.550 -0.001 0.000 0.286 183 Y C 2.722 178.598 175.900 -0.041 0.000 1.145 183 Y CA 1.431 59.524 58.100 -0.012 0.000 1.148 183 Y CB -0.689 37.766 38.460 -0.007 0.000 0.981 183 Y HN 0.315 nan 8.280 nan 0.000 0.507 184 A N -1.188 121.706 122.820 0.122 0.000 2.015 184 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 184 A C 2.267 179.827 177.584 -0.040 0.000 1.163 184 A CA 1.816 53.830 52.037 -0.038 0.000 0.646 184 A CB -0.826 18.042 19.000 -0.220 0.000 0.806 184 A HN 0.458 nan 8.150 nan 0.000 0.448 185 S N -1.257 114.431 115.700 -0.020 0.000 2.496 185 S HA 0.039 4.508 4.470 -0.001 0.000 0.224 185 S C 1.377 175.906 174.600 -0.117 0.000 0.996 185 S CA 1.138 59.313 58.200 -0.042 0.000 0.927 185 S CB 0.051 63.238 63.200 -0.023 0.000 0.774 185 S HN 0.678 nan 8.310 nan 0.000 0.524 186 T N 2.007 116.474 114.554 -0.145 0.000 2.312 186 T HA 0.274 4.624 4.350 -0.001 0.000 0.175 186 T C 1.709 176.272 174.700 -0.228 0.000 0.727 186 T CA -0.332 61.664 62.100 -0.173 0.000 1.333 186 T CB -0.354 68.418 68.868 -0.161 0.000 2.928 186 T HN 0.029 nan 8.240 nan 0.000 0.403 187 I N 1.490 121.846 120.570 -0.358 0.000 2.300 187 I HA -0.093 4.076 4.170 -0.001 0.000 0.252 187 I C 2.229 178.114 176.117 -0.386 0.000 1.119 187 I CA 1.836 62.898 61.300 -0.396 0.000 1.384 187 I CB -1.808 35.838 38.000 -0.589 0.000 1.062 187 I HN 0.535 nan 8.210 nan 0.000 0.426 188 G N -0.696 107.790 108.800 -0.523 0.000 3.337 188 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.246 188 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.246 188 G C 1.342 176.171 174.900 -0.118 0.000 1.131 188 G CA -0.195 44.760 45.100 -0.241 0.000 0.773 188 G HN 0.468 nan 8.290 nan 0.000 0.544 189 H N -0.275 118.632 119.070 -0.273 0.000 2.489 189 H HA -0.064 4.491 4.556 -0.001 0.000 0.293 189 H C 0.763 175.766 175.328 -0.541 0.000 1.066 189 H CA 1.014 56.822 56.048 -0.399 0.000 1.305 189 H CB 0.283 29.750 29.762 -0.491 0.000 1.386 189 H HN 0.552 nan 8.280 nan 0.000 0.551 190 Y N -0.287 119.938 120.300 -0.126 0.000 2.444 190 Y HA 0.107 4.656 4.550 -0.001 0.000 0.249 190 Y C 0.492 176.344 175.900 -0.081 0.000 1.134 190 Y CA -0.479 57.535 58.100 -0.143 0.000 1.261 190 Y CB 0.691 39.108 38.460 -0.072 0.000 1.143 190 Y HN 0.064 nan 8.280 nan 0.000 0.523 191 D N 1.422 121.850 120.400 0.046 0.000 2.325 191 D HA 0.018 4.657 4.640 -0.001 0.000 0.251 191 D C 1.174 177.502 176.300 0.046 0.000 1.196 191 D CA 0.213 54.253 54.000 0.067 0.000 0.866 191 D CB 0.932 41.796 40.800 0.106 0.000 1.101 191 D HN 0.304 nan 8.370 nan 0.000 0.476 192 I N 3.728 124.324 120.570 0.044 0.000 2.502 192 I HA -0.266 3.903 4.170 -0.001 0.000 0.258 192 I C 0.752 176.958 176.117 0.148 0.000 1.172 192 I CA 0.909 62.236 61.300 0.045 0.000 1.430 192 I CB 0.197 38.185 38.000 -0.019 0.000 1.086 192 I HN 0.286 nan 8.210 nan 0.000 0.440 193 N N 0.398 119.170 118.700 0.120 0.000 2.234 193 N HA 0.212 4.952 4.740 -0.001 0.000 0.227 193 N C 1.433 176.988 175.510 0.075 0.000 1.151 193 N CA 0.651 53.764 53.050 0.106 0.000 0.865 193 N CB 0.634 39.148 38.487 0.045 0.000 1.066 193 N HN 0.252 nan 8.380 nan 0.000 0.515 194 A N 0.205 123.064 122.820 0.066 0.000 2.054 194 A HA -0.221 4.098 4.320 -0.001 0.000 0.223 194 A C 1.450 178.988 177.584 -0.076 0.000 1.169 194 A CA 1.522 53.587 52.037 0.046 0.000 0.655 194 A CB -0.690 18.265 19.000 -0.076 0.000 0.812 194 A HN 0.423 nan 8.150 nan 0.000 0.462 195 H N -1.785 117.332 119.070 0.079 0.000 2.539 195 H HA 0.436 4.991 4.556 -0.001 0.000 0.269 195 H C 1.658 176.994 175.328 0.012 0.000 0.980 195 H CA 0.430 56.505 56.048 0.045 0.000 1.152 195 H CB 0.248 30.030 29.762 0.034 0.000 1.407 195 H HN 0.508 nan 8.280 nan 0.000 0.564 196 A N 0.373 123.241 122.820 0.080 0.000 2.415 196 A HA 0.047 4.366 4.320 -0.001 0.000 0.248 196 A C 1.951 179.610 177.584 0.125 0.000 1.299 196 A CA 0.142 52.248 52.037 0.114 0.000 0.899 196 A CB -1.057 17.933 19.000 -0.016 0.000 0.997 196 A HN 0.711 nan 8.150 nan 0.000 0.506 197 C N -2.411 116.850 119.300 -0.065 0.000 2.456 197 C HA 0.420 4.879 4.460 -0.001 0.000 0.279 197 C C 0.820 175.716 174.990 -0.157 0.000 1.427 197 C CA 0.261 59.114 59.018 -0.275 0.000 1.778 197 C CB -1.564 25.700 27.740 -0.794 0.000 1.842 197 C HN 0.371 nan 8.230 nan 0.000 0.531 198 V N 0.610 120.499 119.914 -0.041 0.000 3.077 198 V HA 0.634 4.753 4.120 -0.001 0.000 0.299 198 V C -0.171 175.941 176.094 0.030 0.000 1.276 198 V CA 0.577 62.864 62.300 -0.022 0.000 0.993 198 V CB 2.554 34.370 31.823 -0.012 0.000 1.076 198 V HN 0.615 nan 8.190 nan 0.000 0.434 199 T N 0.834 115.395 114.554 0.012 0.000 2.919 199 T HA 0.747 5.096 4.350 -0.001 0.000 0.282 199 T C 0.858 175.564 174.700 0.010 0.000 1.020 199 T CA -0.033 62.090 62.100 0.038 0.000 0.994 199 T CB 1.429 70.327 68.868 0.051 0.000 1.180 199 T HN 2.469 nan 8.240 nan 0.000 0.566 200 G N 0.576 109.383 108.800 0.012 0.000 2.147 200 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 200 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 200 G C -0.081 174.805 174.900 -0.024 0.000 1.005 200 G CA 0.242 45.334 45.100 -0.013 0.000 0.713 200 G HN 0.876 nan 8.290 nan 0.000 0.515 201 K N 0.491 120.887 120.400 -0.006 0.000 2.168 201 K HA 0.416 4.735 4.320 -0.001 0.000 0.258 201 K C -2.233 174.350 176.600 -0.027 0.000 1.010 201 K CA -1.692 54.586 56.287 -0.014 0.000 0.929 201 K CB 0.552 33.059 32.500 0.012 0.000 0.998 201 K HN 0.034 nan 8.250 nan 0.000 0.479 202 P HA -0.034 nan 4.420 nan 0.000 0.269 202 P C 0.786 178.073 177.300 -0.021 0.000 1.209 202 P CA -0.134 62.942 63.100 -0.039 0.000 0.776 202 P CB 0.323 31.996 31.700 -0.045 0.000 0.876 203 I N 1.327 121.888 120.570 -0.014 0.000 2.248 203 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 203 I C 1.870 177.983 176.117 -0.007 0.000 1.107 203 I CA 2.167 63.467 61.300 -0.000 0.000 1.373 203 I CB -2.078 35.931 38.000 0.014 0.000 1.055 203 I HN 0.368 nan 8.210 nan 0.000 0.418 204 S N 0.324 116.016 115.700 -0.012 0.000 2.555 204 S HA -0.064 4.405 4.470 -0.001 0.000 0.230 204 S C 1.380 175.958 174.600 -0.038 0.000 0.978 204 S CA 0.448 58.638 58.200 -0.017 0.000 0.934 204 S CB -0.118 63.076 63.200 -0.009 0.000 0.766 204 S HN 0.516 nan 8.310 nan 0.000 0.533 205 Q N 0.085 119.859 119.800 -0.043 0.000 2.171 205 Q HA 0.350 4.690 4.340 -0.001 0.000 0.218 205 Q C 1.048 176.992 176.000 -0.093 0.000 0.822 205 Q CA 0.551 56.310 55.803 -0.073 0.000 0.987 205 Q CB 0.972 29.695 28.738 -0.026 0.000 1.144 205 Q HN 0.711 nan 8.270 nan 0.000 0.494 206 G N 0.191 108.954 108.800 -0.061 0.000 2.192 206 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.193 206 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.193 206 G C 0.483 175.382 174.900 -0.001 0.000 0.999 206 G CA -0.376 44.697 45.100 -0.045 0.000 0.659 206 G HN 0.501 nan 8.290 nan 0.000 0.503 207 G N -0.519 108.284 108.800 0.004 0.000 2.634 207 G HA2 0.549 4.508 3.960 -0.001 0.000 0.255 207 G HA3 0.549 4.508 3.960 -0.001 0.000 0.255 207 G C -0.031 174.892 174.900 0.038 0.000 1.205 207 G CA 0.149 45.261 45.100 0.021 0.000 0.884 207 G HN 0.977 nan 8.290 nan 0.000 0.549 208 I N -1.383 119.220 120.570 0.056 0.000 2.693 208 I HA 0.377 4.547 4.170 -0.001 0.000 0.303 208 I C 0.147 176.325 176.117 0.101 0.000 1.025 208 I CA -1.195 60.160 61.300 0.092 0.000 1.086 208 I CB 1.919 39.994 38.000 0.125 0.000 1.268 208 I HN 0.680 nan 8.210 nan 0.000 0.440 209 H N 5.480 124.570 119.070 0.034 0.000 3.125 209 H HA 0.234 4.789 4.556 -0.001 0.000 0.310 209 H C 1.005 176.369 175.328 0.061 0.000 0.980 209 H CA 1.593 57.660 56.048 0.032 0.000 1.422 209 H CB 0.379 30.141 29.762 0.000 0.000 1.432 209 H HN 0.818 nan 8.280 nan 0.000 0.577 210 G N 4.063 112.684 108.800 -0.299 0.000 2.179 210 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.260 210 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.260 210 G C 1.494 176.371 174.900 -0.038 0.000 0.977 210 G CA 0.669 45.688 45.100 -0.135 0.000 0.641 210 G HN 0.696 nan 8.290 nan 0.000 0.533 211 R N 0.926 121.411 120.500 -0.026 0.000 2.105 211 R HA 0.108 4.447 4.340 -0.001 0.000 0.239 211 R C 2.353 178.619 176.300 -0.057 0.000 1.135 211 R CA 2.279 58.373 56.100 -0.011 0.000 0.967 211 R CB -0.629 29.672 30.300 0.002 0.000 0.861 211 R HN 0.779 nan 8.270 nan 0.000 0.442 212 I N 0.045 120.553 120.570 -0.103 0.000 2.286 212 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 212 I C 1.318 177.289 176.117 -0.244 0.000 1.104 212 I CA 1.766 62.986 61.300 -0.134 0.000 1.397 212 I CB -0.136 37.791 38.000 -0.121 0.000 1.072 212 I HN 0.339 nan 8.210 nan 0.000 0.417 213 S N 0.693 116.166 115.700 -0.378 0.000 2.593 213 S HA 0.267 4.737 4.470 -0.001 0.000 0.217 213 S C 1.954 176.488 174.600 -0.111 0.000 0.966 213 S CA 0.215 58.063 58.200 -0.586 0.000 0.914 213 S CB -0.043 62.759 63.200 -0.663 0.000 0.776 213 S HN 0.478 nan 8.310 nan 0.000 0.523 214 A N 2.188 124.976 122.820 -0.054 0.000 1.908 214 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 214 A C 2.388 179.993 177.584 0.036 0.000 1.181 214 A CA 2.116 54.166 52.037 0.022 0.000 0.627 214 A CB -1.568 17.444 19.000 0.020 0.000 0.818 214 A HN 0.590 nan 8.150 nan 0.000 0.445 215 T N -1.466 113.101 114.554 0.022 0.000 3.023 215 T HA 0.122 4.471 4.350 -0.001 0.000 0.266 215 T C 1.756 176.495 174.700 0.064 0.000 1.093 215 T CA 1.658 63.773 62.100 0.025 0.000 1.129 215 T CB -0.448 68.426 68.868 0.009 0.000 0.899 215 T HN 0.409 nan 8.240 nan 0.000 0.491 216 G N 1.150 110.023 108.800 0.122 0.000 2.404 216 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.215 216 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.215 216 G C 1.706 176.789 174.900 0.305 0.000 1.174 216 G CA 0.678 45.914 45.100 0.226 0.000 0.780 216 G HN 0.538 nan 8.290 nan 0.000 0.537 217 R N 0.409 121.059 120.500 0.249 0.000 2.159 217 R HA -0.035 4.304 4.340 -0.001 0.000 0.237 217 R C 2.533 178.814 176.300 -0.031 0.000 1.131 217 R CA 1.583 57.548 56.100 -0.224 0.000 0.982 217 R CB -0.505 29.577 30.300 -0.364 0.000 0.868 217 R HN 0.337 nan 8.270 nan 0.000 0.453 218 G N -0.518 108.315 108.800 0.055 0.000 2.453 218 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.215 218 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.215 218 G C 1.327 176.227 174.900 0.001 0.000 1.147 218 G CA 0.415 45.545 45.100 0.050 0.000 0.802 218 G HN 0.191 nan 8.290 nan 0.000 0.535 219 V N 0.668 120.592 119.914 0.017 0.000 2.343 219 V HA -0.116 4.003 4.120 -0.001 0.000 0.247 219 V C 2.279 178.385 176.094 0.021 0.000 1.051 219 V CA 1.693 63.993 62.300 0.001 0.000 1.036 219 V CB -0.653 31.187 31.823 0.028 0.000 0.654 219 V HN 0.373 nan 8.190 nan 0.000 0.451 220 F N 1.300 121.181 119.950 -0.115 0.000 2.043 220 F HA -0.275 4.251 4.527 -0.001 0.000 0.297 220 F C 2.399 178.113 175.800 -0.143 0.000 1.121 220 F CA 2.439 60.309 58.000 -0.216 0.000 1.199 220 F CB -0.756 38.010 39.000 -0.390 0.000 0.968 220 F HN 0.244 nan 8.300 nan 0.000 0.478 221 H N -0.839 118.123 119.070 -0.179 0.000 2.387 221 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 221 H C 2.483 177.732 175.328 -0.131 0.000 1.099 221 H CA 1.052 56.962 56.048 -0.230 0.000 1.315 221 H CB -0.793 28.932 29.762 -0.061 0.000 1.380 221 H HN 0.477 nan 8.280 nan 0.000 0.513 222 G N 0.392 109.214 108.800 0.038 0.000 2.418 222 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 222 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 222 G C 1.648 176.678 174.900 0.216 0.000 1.158 222 G CA 0.995 46.171 45.100 0.126 0.000 0.771 222 G HN 0.293 nan 8.290 nan 0.000 0.545 223 I N 0.115 120.719 120.570 0.057 0.000 2.133 223 I HA -0.130 4.039 4.170 -0.001 0.000 0.238 223 I C 2.597 178.730 176.117 0.027 0.000 1.074 223 I CA 1.417 62.761 61.300 0.072 0.000 1.342 223 I CB -0.382 37.681 38.000 0.104 0.000 1.053 223 I HN 0.282 nan 8.210 nan 0.000 0.404 224 E N 1.329 121.482 120.200 -0.079 0.000 2.110 224 E HA -0.352 3.997 4.350 -0.001 0.000 0.225 224 E C 1.947 178.454 176.600 -0.155 0.000 1.063 224 E CA 2.168 58.430 56.400 -0.230 0.000 0.906 224 E CB -0.184 29.271 29.700 -0.407 0.000 0.795 224 E HN 0.415 nan 8.360 nan 0.000 0.479 225 N N -0.719 117.942 118.700 -0.065 0.000 2.133 225 N HA -0.211 4.528 4.740 -0.001 0.000 0.193 225 N C 1.717 177.087 175.510 -0.232 0.000 1.012 225 N CA 1.617 54.596 53.050 -0.118 0.000 0.871 225 N CB -0.312 38.127 38.487 -0.079 0.000 1.011 225 N HN 0.210 nan 8.380 nan 0.000 0.435 226 F N -0.088 119.786 119.950 -0.126 0.000 2.505 226 F HA 0.174 4.700 4.527 -0.001 0.000 0.289 226 F C 2.087 177.800 175.800 -0.145 0.000 1.101 226 F CA -0.270 57.640 58.000 -0.150 0.000 1.446 226 F CB -0.148 38.730 39.000 -0.204 0.000 1.123 226 F HN -0.133 nan 8.300 nan 0.000 0.564 227 I N 0.446 120.982 120.570 -0.056 0.000 2.614 227 I HA -0.222 3.948 4.170 -0.001 0.000 0.258 227 I C 0.936 176.931 176.117 -0.204 0.000 1.189 227 I CA 1.536 62.714 61.300 -0.203 0.000 1.462 227 I CB -0.541 37.129 38.000 -0.550 0.000 1.092 227 I HN 0.053 nan 8.210 nan 0.000 0.442 228 N N 0.070 118.657 118.700 -0.188 0.000 2.327 228 N HA 0.037 4.777 4.740 -0.001 0.000 0.231 228 N C -0.275 175.186 175.510 -0.081 0.000 1.130 228 N CA -0.043 52.923 53.050 -0.140 0.000 0.845 228 N CB 0.213 38.615 38.487 -0.142 0.000 1.073 228 N HN 0.082 nan 8.380 nan 0.000 0.496 229 E N 0.455 120.631 120.200 -0.040 0.000 2.149 229 E HA 0.399 4.748 4.350 -0.001 0.000 0.255 229 E C 0.377 176.998 176.600 0.035 0.000 0.888 229 E CA -0.498 55.905 56.400 0.005 0.000 0.742 229 E CB 0.710 30.449 29.700 0.066 0.000 1.164 229 E HN 0.204 nan 8.360 nan 0.000 0.422 230 A N 3.092 125.908 122.820 -0.007 0.000 1.873 230 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 230 A C 2.079 179.649 177.584 -0.022 0.000 1.193 230 A CA 2.434 54.464 52.037 -0.013 0.000 0.629 230 A CB -0.991 17.993 19.000 -0.027 0.000 0.826 230 A HN 0.702 nan 8.150 nan 0.000 0.447 231 S N -1.498 114.159 115.700 -0.071 0.000 2.387 231 S HA -0.245 4.224 4.470 -0.001 0.000 0.230 231 S C 1.847 176.337 174.600 -0.184 0.000 1.035 231 S CA 1.791 59.895 58.200 -0.160 0.000 1.014 231 S CB -0.776 62.269 63.200 -0.259 0.000 0.836 231 S HN 0.572 nan 8.310 nan 0.000 0.466 232 Y N 1.034 121.334 120.300 0.001 0.000 2.314 232 Y HA 0.289 4.838 4.550 -0.001 0.000 0.294 232 Y C 2.593 178.506 175.900 0.021 0.000 1.119 232 Y CA 0.670 58.789 58.100 0.032 0.000 1.179 232 Y CB -0.330 38.184 38.460 0.089 0.000 1.025 232 Y HN 0.200 nan 8.280 nan 0.000 0.541 233 M N -0.868 118.820 119.600 0.147 0.000 2.630 233 M HA -0.090 4.389 4.480 -0.001 0.000 0.254 233 M C 1.824 178.152 176.300 0.046 0.000 1.092 233 M CA 0.762 56.109 55.300 0.078 0.000 1.087 233 M CB -1.062 31.561 32.600 0.038 0.000 1.453 233 M HN 0.125 nan 8.290 nan 0.000 0.509 234 S N 1.140 116.858 115.700 0.031 0.000 2.329 234 S HA 0.022 4.491 4.470 -0.001 0.000 0.215 234 S C 1.857 176.470 174.600 0.022 0.000 1.031 234 S CA 0.763 58.969 58.200 0.010 0.000 0.985 234 S CB -0.018 63.171 63.200 -0.019 0.000 0.917 234 S HN 0.350 nan 8.310 nan 0.000 0.441 235 I N 1.766 122.353 120.570 0.028 0.000 2.623 235 I HA -0.115 4.054 4.170 -0.001 0.000 0.261 235 I C 1.551 177.702 176.117 0.056 0.000 1.204 235 I CA 1.351 62.676 61.300 0.042 0.000 1.444 235 I CB -1.362 36.674 38.000 0.061 0.000 1.094 235 I HN 0.281 nan 8.210 nan 0.000 0.451 236 L N -0.124 121.136 121.223 0.061 0.000 2.638 236 L HA 0.312 4.651 4.340 -0.001 0.000 0.232 236 L C 1.297 178.194 176.870 0.044 0.000 1.099 236 L CA 0.368 55.242 54.840 0.056 0.000 0.883 236 L CB -0.113 41.983 42.059 0.062 0.000 1.136 236 L HN 0.359 nan 8.230 nan 0.000 0.492 237 G N 1.556 110.379 108.800 0.037 0.000 2.324 237 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.292 237 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.292 237 G C -0.208 174.711 174.900 0.032 0.000 1.079 237 G CA 0.333 45.451 45.100 0.031 0.000 1.026 237 G HN 0.253 nan 8.290 nan 0.000 0.506 238 M N -0.631 118.987 119.600 0.030 0.000 2.658 238 M HA 0.515 4.995 4.480 -0.001 0.000 0.295 238 M C 0.254 176.565 176.300 0.018 0.000 1.248 238 M CA -0.772 54.545 55.300 0.028 0.000 0.843 238 M CB 2.375 34.994 32.600 0.030 0.000 1.749 238 M HN 0.212 nan 8.290 nan 0.000 0.464 239 T N 1.812 116.375 114.554 0.016 0.000 2.771 239 T HA 0.442 4.791 4.350 -0.001 0.000 0.291 239 T C -2.529 172.163 174.700 -0.013 0.000 0.954 239 T CA -1.554 60.551 62.100 0.007 0.000 1.045 239 T CB 0.595 69.473 68.868 0.016 0.000 0.917 239 T HN 0.210 nan 8.240 nan 0.000 0.484 240 P HA 0.391 nan 4.420 nan 0.000 0.266 240 P C 0.341 177.595 177.300 -0.076 0.000 1.186 240 P CA 0.897 63.961 63.100 -0.060 0.000 0.767 240 P CB 0.148 31.822 31.700 -0.044 0.000 0.820 241 G N 0.721 109.421 108.800 -0.167 0.000 2.619 241 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 241 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 241 G C -0.231 174.553 174.900 -0.193 0.000 1.256 241 G CA -0.850 44.155 45.100 -0.159 0.000 0.826 241 G HN 0.261 nan 8.290 nan 0.000 0.619 242 F N 1.709 121.709 119.950 0.084 0.000 2.754 242 F HA 0.258 4.784 4.527 -0.001 0.000 0.297 242 F C 2.667 178.532 175.800 0.109 0.000 1.122 242 F CA 1.213 59.276 58.000 0.105 0.000 1.400 242 F CB 0.057 39.154 39.000 0.163 0.000 1.117 242 F HN 0.731 nan 8.300 nan 0.000 0.587 243 G N 0.569 109.512 108.800 0.238 0.000 2.505 243 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.220 243 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.220 243 G C 1.277 176.260 174.900 0.138 0.000 1.145 243 G CA 1.615 46.816 45.100 0.168 0.000 0.761 243 G HN 0.461 nan 8.290 nan 0.000 0.571 244 D N -0.853 119.623 120.400 0.127 0.000 2.433 244 D HA 0.175 4.815 4.640 -0.001 0.000 0.211 244 D C 0.559 176.935 176.300 0.126 0.000 1.114 244 D CA -0.137 53.925 54.000 0.104 0.000 0.837 244 D CB 0.326 41.172 40.800 0.075 0.000 0.984 244 D HN 0.028 nan 8.370 nan 0.000 0.505 245 K N 0.153 120.660 120.400 0.178 0.000 2.107 245 K HA 0.520 4.839 4.320 -0.001 0.000 0.251 245 K C -0.269 176.476 176.600 0.241 0.000 1.012 245 K CA -0.177 56.233 56.287 0.206 0.000 0.920 245 K CB 1.452 34.103 32.500 0.253 0.000 1.033 245 K HN -0.142 nan 8.250 nan 0.000 0.478 246 T N 1.391 116.090 114.554 0.242 0.000 2.916 246 T HA 0.698 5.047 4.350 -0.001 0.000 0.298 246 T C -1.696 173.181 174.700 0.295 0.000 1.031 246 T CA -0.695 61.537 62.100 0.220 0.000 0.993 246 T CB 0.179 69.114 68.868 0.111 0.000 1.045 246 T HN 0.412 nan 8.240 nan 0.000 0.454 247 F N 2.432 122.430 119.950 0.080 0.000 2.715 247 F HA 0.910 5.436 4.527 -0.001 0.000 0.318 247 F C -1.583 174.249 175.800 0.053 0.000 1.141 247 F CA -1.195 56.849 58.000 0.073 0.000 0.950 247 F CB 1.196 40.251 39.000 0.092 0.000 1.374 247 F HN 0.449 nan 8.300 nan 0.000 0.477 248 V N 1.989 121.957 119.914 0.090 0.000 2.932 248 V HA 0.769 4.889 4.120 -0.001 0.000 0.307 248 V C -2.069 174.117 176.094 0.154 0.000 1.147 248 V CA -0.615 61.671 62.300 -0.024 0.000 0.951 248 V CB 1.935 33.741 31.823 -0.029 0.000 1.031 248 V HN 1.231 nan 8.190 nan 0.000 0.426 249 V N 6.625 126.611 119.914 0.121 0.000 2.409 249 V HA 0.559 4.678 4.120 -0.001 0.000 0.291 249 V C -0.225 175.931 176.094 0.104 0.000 1.020 249 V CA -0.281 62.117 62.300 0.163 0.000 0.848 249 V CB 1.556 33.519 31.823 0.234 0.000 0.990 249 V HN 1.096 nan 8.190 nan 0.000 0.430 250 Q N 5.352 125.208 119.800 0.093 0.000 2.361 250 Q HA 0.584 4.924 4.340 -0.001 0.000 0.250 250 Q C -0.015 176.043 176.000 0.097 0.000 1.023 250 Q CA 0.512 56.363 55.803 0.081 0.000 0.915 250 Q CB 0.658 29.437 28.738 0.068 0.000 1.238 250 Q HN 1.545 nan 8.270 nan 0.000 0.451 251 G N 3.711 112.582 108.800 0.117 0.000 3.438 251 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.684 251 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.684 251 G C -1.214 173.802 174.900 0.194 0.000 1.192 251 G CA -0.769 44.408 45.100 0.129 0.000 1.013 251 G HN 0.590 nan 8.290 nan 0.000 0.530 252 F N 3.719 123.672 119.950 0.004 0.000 2.963 252 F HA 0.556 5.083 4.527 -0.001 0.000 0.321 252 F C 1.133 176.920 175.800 -0.022 0.000 1.234 252 F CA 0.019 58.007 58.000 -0.020 0.000 1.296 252 F CB 0.062 39.040 39.000 -0.036 0.000 0.981 252 F HN 0.727 nan 8.300 nan 0.000 0.507 253 G N 0.652 109.407 108.800 -0.075 0.000 2.666 253 G HA2 0.005 3.964 3.960 -0.001 0.000 0.207 253 G HA3 0.005 3.964 3.960 -0.001 0.000 0.207 253 G C 0.804 175.602 174.900 -0.171 0.000 1.481 253 G CA -0.270 44.763 45.100 -0.111 0.000 1.071 253 G HN 0.338 nan 8.290 nan 0.000 0.572 254 N N -1.009 117.648 118.700 -0.072 0.000 2.142 254 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 254 N C 2.332 177.870 175.510 0.048 0.000 1.023 254 N CA 1.235 54.281 53.050 -0.006 0.000 0.852 254 N CB -0.039 38.459 38.487 0.018 0.000 0.998 254 N HN 0.226 nan 8.380 nan 0.000 0.424 255 V N 0.178 120.103 119.914 0.019 0.000 2.379 255 V HA 0.053 4.173 4.120 -0.001 0.000 0.245 255 V C 1.984 178.091 176.094 0.022 0.000 1.044 255 V CA 2.085 64.410 62.300 0.042 0.000 1.036 255 V CB -0.957 30.889 31.823 0.038 0.000 0.664 255 V HN 0.267 nan 8.190 nan 0.000 0.453 256 G N 0.556 109.347 108.800 -0.015 0.000 2.433 256 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 256 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 256 G C 1.534 176.390 174.900 -0.074 0.000 1.186 256 G CA 1.357 46.463 45.100 0.010 0.000 0.779 256 G HN 0.585 nan 8.290 nan 0.000 0.543 257 L N 0.174 121.170 121.223 -0.379 0.000 2.012 257 L HA -0.042 4.297 4.340 -0.001 0.000 0.210 257 L C 2.582 179.194 176.870 -0.430 0.000 1.073 257 L CA 2.338 56.789 54.840 -0.648 0.000 0.748 257 L CB -1.034 40.357 42.059 -1.113 0.000 0.891 257 L HN 0.384 nan 8.230 nan 0.000 0.431 258 H N -1.338 117.596 119.070 -0.227 0.000 2.403 258 H HA 0.019 4.574 4.556 -0.001 0.000 0.298 258 H C 2.330 177.546 175.328 -0.187 0.000 1.059 258 H CA 1.153 57.033 56.048 -0.280 0.000 1.363 258 H CB -0.098 29.537 29.762 -0.212 0.000 1.410 258 H HN 0.333 nan 8.280 nan 0.000 0.528 259 S N 0.523 116.265 115.700 0.071 0.000 2.372 259 S HA -0.299 4.170 4.470 -0.001 0.000 0.227 259 S C 2.149 176.764 174.600 0.025 0.000 1.044 259 S CA 1.708 59.959 58.200 0.086 0.000 1.050 259 S CB -0.302 62.943 63.200 0.073 0.000 0.901 259 S HN 0.409 nan 8.310 nan 0.000 0.447 260 M N 1.085 120.726 119.600 0.069 0.000 2.086 260 M HA -0.157 4.322 4.480 -0.001 0.000 0.261 260 M C 2.161 178.505 176.300 0.074 0.000 1.067 260 M CA 1.539 56.955 55.300 0.194 0.000 1.116 260 M CB -0.130 32.618 32.600 0.246 0.000 1.348 260 M HN 0.145 nan 8.290 nan 0.000 0.407 261 R N -1.022 119.399 120.500 -0.131 0.000 2.105 261 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 261 R C 1.920 178.116 176.300 -0.172 0.000 1.135 261 R CA 2.117 58.087 56.100 -0.218 0.000 0.967 261 R CB -0.522 29.521 30.300 -0.427 0.000 0.861 261 R HN 0.538 nan 8.270 nan 0.000 0.442 262 Y N 0.250 120.494 120.300 -0.093 0.000 2.269 262 Y HA -0.069 4.481 4.550 -0.001 0.000 0.294 262 Y C 2.268 177.964 175.900 -0.339 0.000 1.120 262 Y CA 0.348 58.261 58.100 -0.312 0.000 1.159 262 Y CB -0.120 38.032 38.460 -0.514 0.000 1.024 262 Y HN -0.070 nan 8.280 nan 0.000 0.532 263 L N -0.507 120.653 121.223 -0.105 0.000 2.079 263 L HA -0.292 4.047 4.340 -0.001 0.000 0.210 263 L C 2.582 179.433 176.870 -0.032 0.000 1.081 263 L CA 1.569 56.254 54.840 -0.258 0.000 0.752 263 L CB -0.671 40.975 42.059 -0.688 0.000 0.896 263 L HN 0.437 nan 8.230 nan 0.000 0.433 264 H N 0.643 119.735 119.070 0.038 0.000 2.423 264 H HA -0.161 4.395 4.556 -0.001 0.000 0.297 264 H C 2.372 177.724 175.328 0.041 0.000 1.075 264 H CA 1.520 57.633 56.048 0.108 0.000 1.342 264 H CB 0.203 30.030 29.762 0.107 0.000 1.395 264 H HN 0.265 nan 8.280 nan 0.000 0.530 265 R N -0.310 120.224 120.500 0.056 0.000 2.115 265 R HA -0.099 4.241 4.340 -0.001 0.000 0.230 265 R C 0.576 176.752 176.300 -0.206 0.000 1.111 265 R CA 1.056 57.122 56.100 -0.056 0.000 0.976 265 R CB -0.141 30.157 30.300 -0.004 0.000 0.870 265 R HN 0.140 nan 8.270 nan 0.000 0.445 266 F N 0.112 119.965 119.950 -0.161 0.000 2.819 266 F HA 0.358 4.884 4.527 -0.001 0.000 0.294 266 F C 1.135 176.938 175.800 0.005 0.000 1.166 266 F CA 0.373 58.344 58.000 -0.047 0.000 1.374 266 F CB 1.130 40.157 39.000 0.045 0.000 0.956 266 F HN 0.288 nan 8.300 nan 0.000 0.509 267 G N 0.260 109.080 108.800 0.035 0.000 2.143 267 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.249 267 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.249 267 G C 0.395 175.362 174.900 0.111 0.000 0.981 267 G CA -0.045 45.074 45.100 0.031 0.000 0.665 267 G HN 0.689 nan 8.290 nan 0.000 0.528 268 A N -0.343 122.568 122.820 0.152 0.000 2.322 268 A HA 0.729 5.048 4.320 -0.001 0.000 0.269 268 A C 0.433 178.228 177.584 0.352 0.000 1.094 268 A CA 0.425 52.630 52.037 0.279 0.000 0.807 268 A CB 0.726 19.875 19.000 0.249 0.000 1.047 268 A HN 0.594 nan 8.150 nan 0.000 0.487 269 K N 0.780 121.394 120.400 0.356 0.000 2.274 269 K HA 0.443 4.762 4.320 -0.001 0.000 0.262 269 K C -1.285 175.268 176.600 -0.078 0.000 0.961 269 K CA -0.480 55.913 56.287 0.178 0.000 0.833 269 K CB 1.225 33.772 32.500 0.079 0.000 1.102 269 K HN 0.726 nan 8.250 nan 0.000 0.436 270 C N 7.641 126.766 119.300 -0.293 0.000 2.265 270 C HA 0.417 4.876 4.460 -0.001 0.000 0.332 270 C C 1.422 176.158 174.990 -0.422 0.000 1.248 270 C CA -0.701 57.831 59.018 -0.810 0.000 1.727 270 C CB -1.226 26.067 27.740 -0.745 0.000 2.348 270 C HN 0.968 nan 8.230 nan 0.000 0.519 271 I N 3.720 124.056 120.570 -0.391 0.000 3.939 271 I HA 0.291 4.460 4.170 -0.001 0.000 0.313 271 I C 0.436 176.423 176.117 -0.216 0.000 1.274 271 I CA 0.199 61.327 61.300 -0.286 0.000 1.301 271 I CB -0.132 37.750 38.000 -0.196 0.000 1.105 271 I HN 0.632 nan 8.210 nan 0.000 0.427 272 T N -0.086 114.365 114.554 -0.172 0.000 2.883 272 T HA 0.741 5.090 4.350 -0.001 0.000 0.296 272 T C -0.642 173.966 174.700 -0.152 0.000 1.117 272 T CA -0.660 61.372 62.100 -0.113 0.000 1.006 272 T CB 2.630 71.422 68.868 -0.127 0.000 1.191 272 T HN -0.064 nan 8.240 nan 0.000 0.508 273 V N 0.780 120.619 119.914 -0.125 0.000 2.610 273 V HA 0.663 4.782 4.120 -0.001 0.000 0.288 273 V C 0.514 176.566 176.094 -0.071 0.000 1.055 273 V CA -0.747 61.480 62.300 -0.122 0.000 0.902 273 V CB 1.414 33.075 31.823 -0.270 0.000 1.030 273 V HN 1.348 nan 8.190 nan 0.000 0.448 274 G N 2.691 111.486 108.800 -0.009 0.000 2.420 274 G HA2 0.704 4.663 3.960 -0.001 0.000 0.284 274 G HA3 0.704 4.663 3.960 -0.001 0.000 0.284 274 G C -0.715 174.214 174.900 0.049 0.000 1.177 274 G CA -0.011 45.105 45.100 0.026 0.000 0.841 274 G HN 0.505 nan 8.290 nan 0.000 0.527 275 E N -0.690 119.542 120.200 0.054 0.000 2.446 275 E HA 0.284 4.633 4.350 -0.001 0.000 0.267 275 E C 1.546 178.188 176.600 0.070 0.000 0.955 275 E CA -0.204 56.240 56.400 0.073 0.000 0.842 275 E CB 1.529 31.269 29.700 0.067 0.000 1.504 275 E HN 0.418 nan 8.360 nan 0.000 0.438 276 S N -0.042 115.702 115.700 0.073 0.000 2.383 276 S HA -0.183 4.286 4.470 -0.001 0.000 0.227 276 S C 1.004 175.639 174.600 0.057 0.000 1.026 276 S CA 1.977 60.215 58.200 0.064 0.000 0.981 276 S CB -0.332 62.908 63.200 0.066 0.000 0.818 276 S HN 0.482 nan 8.310 nan 0.000 0.472 277 D N 1.180 121.616 120.400 0.059 0.000 2.213 277 D HA 0.426 5.065 4.640 -0.001 0.000 0.205 277 D C 1.137 177.469 176.300 0.052 0.000 0.961 277 D CA 0.900 54.932 54.000 0.054 0.000 0.853 277 D CB -0.583 40.251 40.800 0.057 0.000 0.967 277 D HN 0.671 nan 8.370 nan 0.000 0.496 278 G N -1.527 107.308 108.800 0.058 0.000 2.320 278 G HA2 0.440 4.399 3.960 -0.001 0.000 0.296 278 G HA3 0.440 4.399 3.960 -0.001 0.000 0.296 278 G C -1.402 173.540 174.900 0.070 0.000 1.306 278 G CA -0.530 44.608 45.100 0.064 0.000 0.836 278 G HN 0.092 nan 8.290 nan 0.000 0.517 279 S N -0.862 114.900 115.700 0.102 0.000 2.664 279 S HA 0.853 5.322 4.470 -0.001 0.000 0.304 279 S C -0.003 174.677 174.600 0.133 0.000 1.099 279 S CA -0.417 57.849 58.200 0.110 0.000 1.003 279 S CB 1.517 64.824 63.200 0.178 0.000 1.092 279 S HN 1.247 nan 8.310 nan 0.000 0.525 280 I N -1.846 118.779 120.570 0.092 0.000 3.074 280 I HA 0.908 5.077 4.170 -0.001 0.000 0.310 280 I C -2.001 174.218 176.117 0.169 0.000 1.153 280 I CA -0.983 60.397 61.300 0.133 0.000 0.993 280 I CB 2.107 40.133 38.000 0.043 0.000 1.237 280 I HN 0.767 nan 8.210 nan 0.000 0.443 281 W N 3.645 124.933 121.300 -0.020 0.000 3.372 281 W HA 0.601 5.261 4.660 -0.001 0.000 0.315 281 W C -2.060 174.442 176.519 -0.027 0.000 1.223 281 W CA -0.494 56.810 57.345 -0.069 0.000 1.202 281 W CB 1.679 31.134 29.460 -0.008 0.000 1.367 281 W HN 0.840 nan 8.180 nan 0.000 0.531 282 N N 5.608 123.786 118.700 -0.869 0.000 3.063 282 N HA 0.184 4.923 4.740 -0.001 0.000 0.242 282 N C -2.494 172.513 175.510 -0.838 0.000 1.146 282 N CA -0.959 51.585 53.050 -0.843 0.000 0.974 282 N CB 2.208 40.475 38.487 -0.367 0.000 1.584 282 N HN 0.026 nan 8.380 nan 0.000 0.636 283 P HA 0.054 nan 4.420 nan 0.000 0.233 283 P C 0.036 177.168 177.300 -0.280 0.000 1.167 283 P CA 0.607 63.400 63.100 -0.512 0.000 0.770 283 P CB 0.278 31.747 31.700 -0.385 0.000 0.837 284 D N -0.456 119.781 120.400 -0.273 0.000 2.355 284 D HA 0.176 4.815 4.640 -0.001 0.000 0.218 284 D C 1.215 177.444 176.300 -0.118 0.000 1.004 284 D CA 0.909 54.816 54.000 -0.155 0.000 0.880 284 D CB -0.043 40.676 40.800 -0.136 0.000 0.911 284 D HN 0.110 nan 8.370 nan 0.000 0.528 285 G N 0.392 109.094 108.800 -0.163 0.000 2.650 285 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 285 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 285 G C -0.844 174.002 174.900 -0.090 0.000 1.205 285 G CA -0.868 44.166 45.100 -0.111 0.000 0.781 285 G HN 0.126 nan 8.290 nan 0.000 0.648 286 I N 0.835 121.351 120.570 -0.090 0.000 2.436 286 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 286 I C -0.213 175.845 176.117 -0.099 0.000 1.010 286 I CA -0.702 60.555 61.300 -0.072 0.000 1.098 286 I CB 2.014 39.923 38.000 -0.151 0.000 1.266 286 I HN 0.640 nan 8.210 nan 0.000 0.434 287 D N 8.092 128.448 120.400 -0.073 0.000 2.325 287 D HA 0.196 4.835 4.640 -0.001 0.000 0.251 287 D C -1.690 174.467 176.300 -0.238 0.000 1.196 287 D CA -1.487 52.387 54.000 -0.211 0.000 0.866 287 D CB 1.426 42.173 40.800 -0.088 0.000 1.101 287 D HN 0.214 nan 8.370 nan 0.000 0.476 288 P HA -0.165 nan 4.420 nan 0.000 0.216 288 P C 1.061 178.296 177.300 -0.109 0.000 1.150 288 P CA 0.866 63.864 63.100 -0.171 0.000 0.837 288 P CB 0.215 31.808 31.700 -0.179 0.000 0.786 289 K N 0.741 121.065 120.400 -0.126 0.000 2.057 289 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 289 K C 1.898 178.497 176.600 -0.001 0.000 1.049 289 K CA 1.679 57.934 56.287 -0.053 0.000 0.931 289 K CB -0.786 31.690 32.500 -0.039 0.000 0.714 289 K HN 0.143 nan 8.250 nan 0.000 0.440 290 E N 0.067 120.276 120.200 0.015 0.000 2.072 290 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 290 E C 2.001 178.640 176.600 0.065 0.000 0.985 290 E CA 0.860 57.337 56.400 0.127 0.000 0.801 290 E CB -0.178 29.675 29.700 0.256 0.000 0.750 290 E HN 0.209 nan 8.360 nan 0.000 0.452 291 L N 1.279 122.349 121.223 -0.256 0.000 2.083 291 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 291 L C 2.490 179.312 176.870 -0.081 0.000 1.083 291 L CA 1.434 55.929 54.840 -0.576 0.000 0.752 291 L CB -0.164 41.410 42.059 -0.808 0.000 0.899 291 L HN 0.225 nan 8.230 nan 0.000 0.433 292 E N -0.266 119.985 120.200 0.086 0.000 2.072 292 E HA -0.238 4.111 4.350 -0.001 0.000 0.190 292 E C 1.501 178.174 176.600 0.122 0.000 0.982 292 E CA 1.301 57.804 56.400 0.171 0.000 0.803 292 E CB 0.167 29.895 29.700 0.047 0.000 0.755 292 E HN 0.475 nan 8.360 nan 0.000 0.453 293 D N -0.124 120.341 120.400 0.109 0.000 2.219 293 D HA -0.137 4.502 4.640 -0.001 0.000 0.205 293 D C 1.511 177.915 176.300 0.173 0.000 0.970 293 D CA 0.604 54.672 54.000 0.114 0.000 0.851 293 D CB -0.264 40.604 40.800 0.113 0.000 0.943 293 D HN 0.219 nan 8.370 nan 0.000 0.488 294 F N 1.309 121.324 119.950 0.108 0.000 2.206 294 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 294 F C 2.146 178.057 175.800 0.184 0.000 1.090 294 F CA 0.894 59.018 58.000 0.207 0.000 1.323 294 F CB 0.266 39.410 39.000 0.241 0.000 1.028 294 F HN -0.250 nan 8.300 nan 0.000 0.492 295 K N 0.793 121.342 120.400 0.248 0.000 2.155 295 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 295 K C 1.799 178.442 176.600 0.072 0.000 1.052 295 K CA 1.516 57.913 56.287 0.182 0.000 0.948 295 K CB -0.585 32.087 32.500 0.288 0.000 0.728 295 K HN 0.400 nan 8.250 nan 0.000 0.448 296 L N 0.271 121.522 121.223 0.047 0.000 2.217 296 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 296 L C 2.462 179.280 176.870 -0.086 0.000 1.107 296 L CA 1.090 55.924 54.840 -0.009 0.000 0.783 296 L CB -0.308 41.748 42.059 -0.004 0.000 0.919 296 L HN 0.301 nan 8.230 nan 0.000 0.442 297 Q N -0.101 119.600 119.800 -0.165 0.000 2.089 297 Q HA -0.134 4.205 4.340 -0.001 0.000 0.195 297 Q C 1.463 177.121 176.000 -0.570 0.000 0.963 297 Q CA 1.676 57.243 55.803 -0.393 0.000 0.834 297 Q CB 0.130 28.547 28.738 -0.535 0.000 0.906 297 Q HN 0.541 nan 8.270 nan 0.000 0.452 298 H N -2.034 116.845 119.070 -0.318 0.000 2.755 298 H HA 0.433 4.988 4.556 -0.001 0.000 0.273 298 H C 0.661 175.904 175.328 -0.141 0.000 1.055 298 H CA 0.323 56.204 56.048 -0.279 0.000 1.191 298 H CB 1.182 30.650 29.762 -0.490 0.000 1.536 298 H HN 0.367 nan 8.280 nan 0.000 0.529 299 G N 0.895 109.690 108.800 -0.008 0.000 2.168 299 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 299 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 299 G C 0.340 175.287 174.900 0.077 0.000 0.997 299 G CA 0.931 46.052 45.100 0.035 0.000 0.708 299 G HN 0.634 nan 8.290 nan 0.000 0.520 300 T N -1.693 112.925 114.554 0.106 0.000 2.830 300 T HA 0.520 4.869 4.350 -0.001 0.000 0.322 300 T C 1.318 176.176 174.700 0.263 0.000 1.501 300 T CA 0.005 62.195 62.100 0.151 0.000 1.036 300 T CB 0.925 69.874 68.868 0.135 0.000 1.379 300 T HN 0.895 nan 8.240 nan 0.000 0.493 301 I N 0.881 121.569 120.570 0.198 0.000 3.228 301 I HA 0.437 4.606 4.170 -0.001 0.000 0.279 301 I C 0.484 176.701 176.117 0.168 0.000 1.221 301 I CA -0.062 61.330 61.300 0.154 0.000 1.458 301 I CB -0.098 37.809 38.000 -0.156 0.000 1.105 301 I HN 0.362 nan 8.210 nan 0.000 0.445 302 L N 3.597 124.925 121.223 0.175 0.000 2.540 302 L HA 0.180 4.519 4.340 -0.001 0.000 0.276 302 L C 1.303 178.282 176.870 0.182 0.000 1.212 302 L CA 1.146 56.065 54.840 0.131 0.000 0.893 302 L CB -0.031 42.092 42.059 0.106 0.000 1.138 302 L HN 0.620 nan 8.230 nan 0.000 0.491 303 G N 2.909 111.743 108.800 0.056 0.000 2.132 303 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.234 303 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.234 303 G C -0.054 174.699 174.900 -0.246 0.000 0.989 303 G CA -0.429 44.680 45.100 0.014 0.000 0.676 303 G HN 0.512 nan 8.290 nan 0.000 0.522 304 F N 2.058 121.593 119.950 -0.691 0.000 2.541 304 F HA 0.480 5.006 4.527 -0.001 0.000 0.378 304 F C -0.126 175.346 175.800 -0.547 0.000 1.068 304 F CA -1.764 55.557 58.000 -1.132 0.000 1.199 304 F CB 0.866 39.352 39.000 -0.858 0.000 1.091 304 F HN -0.057 nan 8.300 nan 0.000 0.555 305 P HA -0.267 nan 4.420 nan 0.000 0.219 305 P C 0.563 177.447 177.300 -0.694 0.000 1.161 305 P CA 2.088 64.787 63.100 -0.668 0.000 0.909 305 P CB 0.068 31.421 31.700 -0.579 0.000 0.793 306 K N -1.012 118.705 120.400 -1.139 0.000 2.627 306 K HA 0.468 4.787 4.320 -0.001 0.000 0.212 306 K C 0.597 176.991 176.600 -0.344 0.000 1.041 306 K CA 0.049 55.951 56.287 -0.642 0.000 1.205 306 K CB 0.030 32.205 32.500 -0.542 0.000 0.936 306 K HN 0.124 nan 8.250 nan 0.000 0.489 307 A N 0.614 123.272 122.820 -0.270 0.000 2.557 307 A HA 0.624 4.943 4.320 -0.001 0.000 0.292 307 A C -1.402 176.168 177.584 -0.023 0.000 1.139 307 A CA -0.877 51.118 52.037 -0.069 0.000 0.665 307 A CB 1.243 20.289 19.000 0.076 0.000 1.285 307 A HN 0.115 nan 8.150 nan 0.000 0.433 308 K N 0.877 121.329 120.400 0.087 0.000 2.270 308 K HA 0.476 4.795 4.320 -0.001 0.000 0.255 308 K C -0.781 175.927 176.600 0.180 0.000 0.936 308 K CA -0.859 55.507 56.287 0.131 0.000 0.809 308 K CB 1.693 34.316 32.500 0.205 0.000 1.131 308 K HN 0.490 nan 8.250 nan 0.000 0.427 309 I N 4.017 124.653 120.570 0.110 0.000 3.051 309 I HA -0.139 4.030 4.170 -0.001 0.000 0.290 309 I C 0.282 176.481 176.117 0.137 0.000 1.166 309 I CA 0.494 61.859 61.300 0.108 0.000 1.479 309 I CB -1.688 36.344 38.000 0.054 0.000 1.505 309 I HN 0.555 nan 8.210 nan 0.000 0.654 310 Y N 5.929 126.268 120.300 0.065 0.000 2.397 310 Y HA 0.217 4.766 4.550 -0.001 0.000 0.335 310 Y C 0.494 176.374 175.900 -0.032 0.000 1.213 310 Y CA 0.075 58.183 58.100 0.013 0.000 1.391 310 Y CB 0.715 39.199 38.460 0.041 0.000 1.293 310 Y HN 0.566 nan 8.280 nan 0.000 0.557 311 E N 2.928 122.711 120.200 -0.695 0.000 2.248 311 E HA 0.628 4.977 4.350 -0.001 0.000 0.267 311 E C -0.682 175.544 176.600 -0.623 0.000 0.877 311 E CA 0.014 56.147 56.400 -0.444 0.000 0.759 311 E CB 1.627 31.147 29.700 -0.300 0.000 1.182 311 E HN 1.018 nan 8.360 nan 0.000 0.418 312 G N 1.927 110.576 108.800 -0.252 0.000 2.650 312 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.686 312 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.686 312 G C -0.423 174.535 174.900 0.097 0.000 1.205 312 G CA -0.458 44.563 45.100 -0.132 0.000 0.781 312 G HN 0.622 nan 8.290 nan 0.000 0.648 313 S N -0.302 115.455 115.700 0.095 0.000 2.673 313 S HA 0.047 4.517 4.470 -0.001 0.000 0.308 313 S C 1.935 176.639 174.600 0.174 0.000 1.246 313 S CA 0.465 58.735 58.200 0.117 0.000 1.077 313 S CB 0.082 63.327 63.200 0.074 0.000 0.814 313 S HN 1.605 nan 8.310 nan 0.000 0.503 314 I N 6.295 126.947 120.570 0.137 0.000 2.399 314 I HA -0.184 3.985 4.170 -0.001 0.000 0.254 314 I C 1.631 177.765 176.117 0.027 0.000 1.146 314 I CA 1.679 63.008 61.300 0.048 0.000 1.412 314 I CB -0.116 37.904 38.000 0.034 0.000 1.076 314 I HN 0.802 nan 8.210 nan 0.000 0.432 315 L N -0.197 121.063 121.223 0.061 0.000 2.362 315 L HA -0.106 4.233 4.340 -0.001 0.000 0.219 315 L C 1.757 178.671 176.870 0.073 0.000 1.134 315 L CA 1.005 55.886 54.840 0.068 0.000 0.807 315 L CB -0.585 41.523 42.059 0.082 0.000 0.927 315 L HN 0.306 nan 8.230 nan 0.000 0.447 316 E N -0.853 119.392 120.200 0.074 0.000 2.498 316 E HA 0.105 4.454 4.350 -0.001 0.000 0.203 316 E C 0.364 177.001 176.600 0.061 0.000 1.013 316 E CA -0.292 56.154 56.400 0.075 0.000 0.927 316 E CB 0.711 30.455 29.700 0.074 0.000 1.012 316 E HN 0.094 nan 8.360 nan 0.000 0.482 317 V N 2.364 122.290 119.914 0.019 0.000 2.928 317 V HA -0.127 3.992 4.120 -0.001 0.000 0.307 317 V C 0.278 176.387 176.094 0.025 0.000 1.105 317 V CA 0.515 62.787 62.300 -0.047 0.000 1.223 317 V CB 0.573 32.280 31.823 -0.194 0.000 0.930 317 V HN 0.166 nan 8.190 nan 0.000 0.499 318 D N 3.042 123.475 120.400 0.055 0.000 2.317 318 D HA 0.500 5.140 4.640 -0.001 0.000 0.252 318 D C -0.305 176.054 176.300 0.098 0.000 1.174 318 D CA 0.047 54.098 54.000 0.085 0.000 0.866 318 D CB 0.331 41.192 40.800 0.102 0.000 1.127 318 D HN 0.909 nan 8.370 nan 0.000 0.467 319 C N 2.035 121.386 119.300 0.086 0.000 3.275 319 C HA 0.429 4.888 4.460 -0.001 0.000 0.340 319 C C 0.598 175.646 174.990 0.096 0.000 1.366 319 C CA -0.737 58.336 59.018 0.092 0.000 1.227 319 C CB 1.140 28.931 27.740 0.085 0.000 1.512 319 C HN 0.556 nan 8.230 nan 0.000 0.461 320 D N 0.676 121.146 120.400 0.116 0.000 2.149 320 D HA 0.138 4.777 4.640 -0.001 0.000 0.206 320 D C 0.331 176.694 176.300 0.105 0.000 0.967 320 D CA 1.502 55.567 54.000 0.107 0.000 0.848 320 D CB 0.239 41.112 40.800 0.121 0.000 0.998 320 D HN 0.641 nan 8.370 nan 0.000 0.474 321 I N 1.552 122.217 120.570 0.158 0.000 2.382 321 I HA 0.178 4.347 4.170 -0.001 0.000 0.286 321 I C -0.870 175.348 176.117 0.169 0.000 1.002 321 I CA -0.884 60.506 61.300 0.150 0.000 1.135 321 I CB 2.332 40.444 38.000 0.186 0.000 1.288 321 I HN -0.168 nan 8.210 nan 0.000 0.448 322 L N 8.522 129.798 121.223 0.087 0.000 2.257 322 L HA 0.524 4.863 4.340 -0.001 0.000 0.290 322 L C -0.493 176.419 176.870 0.070 0.000 1.044 322 L CA 0.035 54.924 54.840 0.082 0.000 0.810 322 L CB 0.670 42.750 42.059 0.035 0.000 1.193 322 L HN 0.421 nan 8.230 nan 0.000 0.425 323 I N 8.021 128.664 120.570 0.121 0.000 2.361 323 I HA 0.294 4.463 4.170 -0.001 0.000 0.282 323 I C -2.081 174.087 176.117 0.085 0.000 1.075 323 I CA -1.714 59.644 61.300 0.096 0.000 1.205 323 I CB 0.862 38.943 38.000 0.135 0.000 1.406 323 I HN 0.466 nan 8.210 nan 0.000 0.481 324 P HA 0.093 nan 4.420 nan 0.000 0.269 324 P C 0.004 177.339 177.300 0.058 0.000 1.263 324 P CA -0.007 63.127 63.100 0.057 0.000 0.813 324 P CB 1.131 32.858 31.700 0.045 0.000 0.868 325 A N 3.027 125.889 122.820 0.069 0.000 2.985 325 A HA 0.616 4.935 4.320 -0.001 0.000 0.303 325 A C 0.693 178.315 177.584 0.064 0.000 1.048 325 A CA 0.005 52.081 52.037 0.065 0.000 1.016 325 A CB 0.019 19.061 19.000 0.071 0.000 1.118 325 A HN 0.510 nan 8.150 nan 0.000 0.529 326 A N -0.553 122.304 122.820 0.061 0.000 2.751 326 A HA 0.845 5.164 4.320 -0.001 0.000 0.201 326 A C 0.740 178.358 177.584 0.056 0.000 1.619 326 A CA 0.471 52.544 52.037 0.060 0.000 1.607 326 A CB -0.150 18.887 19.000 0.061 0.000 1.580 326 A HN 0.388 nan 8.150 nan 0.000 0.499 327 S N 0.200 115.928 115.700 0.047 0.000 2.690 327 S HA 0.518 4.987 4.470 -0.001 0.000 0.285 327 S C -0.507 174.097 174.600 0.007 0.000 1.135 327 S CA -0.543 57.679 58.200 0.037 0.000 1.020 327 S CB 0.395 63.611 63.200 0.027 0.000 1.159 327 S HN 0.552 nan 8.310 nan 0.000 0.534 328 E N 0.813 120.982 120.200 -0.051 0.000 2.345 328 E HA 0.387 4.736 4.350 -0.001 0.000 0.259 328 E C -0.750 175.748 176.600 -0.170 0.000 1.117 328 E CA -0.688 55.599 56.400 -0.188 0.000 0.913 328 E CB 0.063 29.413 29.700 -0.583 0.000 1.057 328 E HN 0.447 nan 8.360 nan 0.000 0.432 329 K N 0.589 120.881 120.400 -0.180 0.000 3.148 329 K HA -0.238 4.081 4.320 -0.001 0.000 0.267 329 K C 0.190 176.768 176.600 -0.036 0.000 0.996 329 K CA 0.152 56.373 56.287 -0.111 0.000 0.737 329 K CB -0.948 31.451 32.500 -0.168 0.000 1.308 329 K HN 0.429 nan 8.250 nan 0.000 0.470 330 Q N -0.342 119.459 119.800 0.002 0.000 2.402 330 Q HA 0.095 4.435 4.340 -0.001 0.000 0.206 330 Q C 0.093 176.128 176.000 0.059 0.000 0.919 330 Q CA 0.580 56.400 55.803 0.029 0.000 0.923 330 Q CB 0.412 29.174 28.738 0.039 0.000 1.048 330 Q HN 0.245 nan 8.270 nan 0.000 0.515 331 L N 1.410 122.685 121.223 0.086 0.000 2.319 331 L HA 0.386 4.725 4.340 -0.001 0.000 0.281 331 L C 0.290 177.209 176.870 0.081 0.000 1.005 331 L CA -0.183 54.737 54.840 0.134 0.000 0.828 331 L CB 1.480 43.710 42.059 0.285 0.000 1.227 331 L HN 0.017 nan 8.230 nan 0.000 0.415 332 T N -1.388 113.181 114.554 0.024 0.000 2.742 332 T HA 0.398 4.747 4.350 -0.001 0.000 0.282 332 T C 0.975 175.637 174.700 -0.064 0.000 1.025 332 T CA -0.697 61.394 62.100 -0.014 0.000 1.020 332 T CB 1.489 70.350 68.868 -0.012 0.000 1.317 332 T HN 0.382 nan 8.240 nan 0.000 0.538 333 K N 0.209 120.571 120.400 -0.063 0.000 2.103 333 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 333 K C 2.347 178.902 176.600 -0.075 0.000 1.048 333 K CA 1.671 57.909 56.287 -0.081 0.000 0.930 333 K CB -0.514 31.950 32.500 -0.059 0.000 0.716 333 K HN 0.530 nan 8.250 nan 0.000 0.444 334 S N 1.617 117.288 115.700 -0.049 0.000 2.354 334 S HA -0.174 4.295 4.470 -0.001 0.000 0.219 334 S C 1.388 175.966 174.600 -0.038 0.000 1.035 334 S CA 1.906 60.084 58.200 -0.036 0.000 1.037 334 S CB -0.424 62.764 63.200 -0.020 0.000 0.956 334 S HN 0.566 nan 8.310 nan 0.000 0.428 335 N N 1.429 120.112 118.700 -0.029 0.000 2.280 335 N HA 0.282 5.022 4.740 -0.001 0.000 0.192 335 N C 1.187 176.686 175.510 -0.018 0.000 1.109 335 N CA 0.749 53.795 53.050 -0.007 0.000 0.855 335 N CB -0.373 38.129 38.487 0.024 0.000 0.974 335 N HN 0.307 nan 8.380 nan 0.000 0.482 336 A N 1.830 124.582 122.820 -0.112 0.000 1.908 336 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 336 A C -0.261 177.208 177.584 -0.193 0.000 1.181 336 A CA 1.133 52.988 52.037 -0.304 0.000 0.627 336 A CB -1.435 17.175 19.000 -0.650 0.000 0.818 336 A HN 0.292 nan 8.150 nan 0.000 0.445 337 P HA -0.094 nan 4.420 nan 0.000 0.234 337 P C 0.703 178.002 177.300 -0.001 0.000 1.167 337 P CA 1.178 64.242 63.100 -0.062 0.000 0.763 337 P CB -0.022 31.646 31.700 -0.053 0.000 0.835 338 R N -1.251 119.262 120.500 0.022 0.000 2.668 338 R HA 0.200 4.539 4.340 -0.001 0.000 0.435 338 R C 0.925 177.273 176.300 0.080 0.000 1.059 338 R CA -0.043 56.085 56.100 0.046 0.000 1.073 338 R CB -0.592 29.724 30.300 0.027 0.000 1.401 338 R HN 0.013 nan 8.270 nan 0.000 0.590 339 V N 0.209 120.202 119.914 0.133 0.000 2.453 339 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 339 V C 1.435 177.598 176.094 0.116 0.000 1.048 339 V CA 1.750 64.143 62.300 0.155 0.000 1.049 339 V CB -0.622 31.358 31.823 0.262 0.000 0.672 339 V HN 0.748 nan 8.190 nan 0.000 0.457 340 K N -0.168 120.301 120.400 0.115 0.000 3.572 340 K HA -0.242 4.077 4.320 -0.001 0.000 0.306 340 K C 0.427 177.075 176.600 0.080 0.000 1.286 340 K CA 1.216 57.556 56.287 0.088 0.000 1.010 340 K CB -2.911 29.632 32.500 0.072 0.000 1.268 340 K HN 1.334 nan 8.250 nan 0.000 0.438 341 A N 1.233 124.099 122.820 0.076 0.000 2.351 341 A HA 0.395 4.715 4.320 -0.001 0.000 0.257 341 A C 0.974 178.581 177.584 0.039 0.000 1.087 341 A CA -0.209 51.861 52.037 0.056 0.000 0.798 341 A CB 0.838 19.864 19.000 0.042 0.000 1.033 341 A HN 0.233 nan 8.150 nan 0.000 0.488 342 K N 0.238 120.658 120.400 0.033 0.000 2.202 342 K HA 0.260 4.579 4.320 -0.001 0.000 0.201 342 K C 0.010 176.598 176.600 -0.021 0.000 1.051 342 K CA 1.069 57.369 56.287 0.022 0.000 0.977 342 K CB -0.024 32.498 32.500 0.038 0.000 0.792 342 K HN 0.720 nan 8.250 nan 0.000 0.469 343 I N 1.768 122.321 120.570 -0.029 0.000 2.406 343 I HA 0.302 4.471 4.170 -0.001 0.000 0.290 343 I C -0.410 175.644 176.117 -0.106 0.000 0.999 343 I CA -0.665 60.589 61.300 -0.076 0.000 1.124 343 I CB 1.798 39.770 38.000 -0.047 0.000 1.289 343 I HN -0.192 nan 8.210 nan 0.000 0.441 344 I N 5.858 126.309 120.570 -0.198 0.000 2.307 344 I HA 0.373 4.542 4.170 -0.001 0.000 0.289 344 I C 0.428 176.452 176.117 -0.154 0.000 1.021 344 I CA -0.254 60.924 61.300 -0.204 0.000 1.224 344 I CB 1.347 39.117 38.000 -0.383 0.000 1.376 344 I HN 0.632 nan 8.210 nan 0.000 0.470 345 A N 6.498 129.267 122.820 -0.085 0.000 2.478 345 A HA 0.326 4.646 4.320 -0.001 0.000 0.327 345 A C 0.168 177.726 177.584 -0.043 0.000 1.431 345 A CA -0.540 51.455 52.037 -0.069 0.000 1.014 345 A CB -0.258 18.721 19.000 -0.035 0.000 1.143 345 A HN 0.718 nan 8.150 nan 0.000 0.532 346 E N 2.219 122.386 120.200 -0.054 0.000 1.985 346 E HA 0.161 4.511 4.350 -0.001 0.000 0.268 346 E C 1.256 177.851 176.600 -0.008 0.000 1.219 346 E CA 0.173 56.560 56.400 -0.021 0.000 0.942 346 E CB 0.703 30.392 29.700 -0.018 0.000 1.045 346 E HN 0.759 nan 8.360 nan 0.000 0.413 347 G N 2.928 111.734 108.800 0.010 0.000 2.453 347 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.215 347 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.215 347 G C 0.682 175.600 174.900 0.030 0.000 1.147 347 G CA 0.392 45.502 45.100 0.016 0.000 0.802 347 G HN 0.537 nan 8.290 nan 0.000 0.535 348 A N 0.182 123.028 122.820 0.043 0.000 2.264 348 A HA 0.568 4.888 4.320 -0.001 0.000 0.304 348 A C -0.090 177.544 177.584 0.084 0.000 1.100 348 A CA -0.697 51.377 52.037 0.061 0.000 0.839 348 A CB 0.447 19.485 19.000 0.063 0.000 1.121 348 A HN 0.188 nan 8.150 nan 0.000 0.496 349 N N 0.582 119.354 118.700 0.120 0.000 2.430 349 N HA 0.355 5.095 4.740 -0.001 0.000 0.265 349 N C 0.739 176.402 175.510 0.255 0.000 1.100 349 N CA 1.269 54.432 53.050 0.189 0.000 0.961 349 N CB 1.037 39.651 38.487 0.211 0.000 1.075 349 N HN 1.271 nan 8.380 nan 0.000 0.478 350 G N 3.567 112.532 108.800 0.274 0.000 2.272 350 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.280 350 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.280 350 G C -1.364 173.584 174.900 0.078 0.000 1.067 350 G CA -0.344 44.926 45.100 0.283 0.000 0.902 350 G HN 0.510 nan 8.290 nan 0.000 0.500 351 P HA 0.071 nan 4.420 nan 0.000 0.236 351 P C 0.823 178.166 177.300 0.072 0.000 1.177 351 P CA 1.758 64.885 63.100 0.045 0.000 0.773 351 P CB 0.337 32.067 31.700 0.051 0.000 0.878 352 T N -2.289 112.340 114.554 0.124 0.000 2.861 352 T HA 0.463 4.813 4.350 -0.001 0.000 0.287 352 T C 0.082 174.914 174.700 0.221 0.000 1.003 352 T CA -0.470 61.739 62.100 0.182 0.000 0.977 352 T CB 1.620 70.643 68.868 0.258 0.000 0.996 352 T HN -0.022 nan 8.240 nan 0.000 0.448 353 T N 1.459 116.107 114.554 0.156 0.000 2.788 353 T HA 0.401 4.750 4.350 -0.001 0.000 0.287 353 T C -1.361 173.451 174.700 0.187 0.000 1.007 353 T CA -1.466 60.710 62.100 0.127 0.000 1.005 353 T CB 0.565 69.451 68.868 0.029 0.000 1.012 353 T HN 0.453 nan 8.240 nan 0.000 0.530 354 P HA -0.026 nan 4.420 nan 0.000 0.221 354 P C 1.224 178.567 177.300 0.071 0.000 1.150 354 P CA 0.881 64.061 63.100 0.133 0.000 0.800 354 P CB 0.176 31.825 31.700 -0.086 0.000 0.787 355 E N 0.788 120.996 120.200 0.013 0.000 2.031 355 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 355 E C 2.213 178.782 176.600 -0.053 0.000 0.994 355 E CA 1.592 57.978 56.400 -0.023 0.000 0.800 355 E CB -1.207 28.469 29.700 -0.039 0.000 0.752 355 E HN 0.102 nan 8.360 nan 0.000 0.447 356 A N 0.555 123.341 122.820 -0.057 0.000 2.070 356 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 356 A C 1.728 179.243 177.584 -0.116 0.000 1.159 356 A CA 1.656 53.571 52.037 -0.202 0.000 0.656 356 A CB -0.473 18.466 19.000 -0.101 0.000 0.800 356 A HN 0.173 nan 8.150 nan 0.000 0.453 357 D N -0.231 120.244 120.400 0.125 0.000 2.097 357 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 357 D C 1.931 178.311 176.300 0.132 0.000 0.989 357 D CA 1.258 55.394 54.000 0.227 0.000 0.827 357 D CB -0.160 40.776 40.800 0.227 0.000 0.966 357 D HN 0.472 nan 8.370 nan 0.000 0.456 358 K N 0.160 120.589 120.400 0.048 0.000 1.991 358 K HA -0.143 4.176 4.320 -0.001 0.000 0.212 358 K C 2.097 178.685 176.600 -0.019 0.000 1.049 358 K CA 0.837 57.134 56.287 0.016 0.000 0.932 358 K CB -0.069 32.427 32.500 -0.007 0.000 0.717 358 K HN 0.022 nan 8.250 nan 0.000 0.441 359 I N 0.857 121.355 120.570 -0.119 0.000 2.113 359 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 359 I C 2.250 178.304 176.117 -0.106 0.000 1.064 359 I CA 1.722 62.909 61.300 -0.188 0.000 1.320 359 I CB -1.472 36.295 38.000 -0.388 0.000 1.028 359 I HN 0.183 nan 8.210 nan 0.000 0.406 360 F N 0.203 120.165 119.950 0.019 0.000 2.095 360 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 360 F C 2.642 178.452 175.800 0.017 0.000 1.104 360 F CA 0.649 58.660 58.000 0.018 0.000 1.232 360 F CB -0.486 38.523 39.000 0.015 0.000 0.987 360 F HN -0.002 nan 8.300 nan 0.000 0.475 361 L N 0.366 121.713 121.223 0.206 0.000 1.978 361 L HA -0.321 4.018 4.340 -0.001 0.000 0.218 361 L C 2.399 179.324 176.870 0.090 0.000 1.075 361 L CA 1.977 56.889 54.840 0.121 0.000 0.767 361 L CB -0.601 41.509 42.059 0.085 0.000 0.890 361 L HN 0.255 nan 8.230 nan 0.000 0.434 362 E N -0.514 119.725 120.200 0.065 0.000 2.085 362 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 362 E C 1.794 178.427 176.600 0.055 0.000 0.994 362 E CA 0.961 57.388 56.400 0.044 0.000 0.801 362 E CB -0.085 29.627 29.700 0.019 0.000 0.743 362 E HN 0.463 nan 8.360 nan 0.000 0.453 363 R N 1.024 121.569 120.500 0.076 0.000 2.340 363 R HA 0.074 4.413 4.340 -0.001 0.000 0.215 363 R C -0.048 176.310 176.300 0.097 0.000 1.017 363 R CA 0.039 56.191 56.100 0.086 0.000 1.111 363 R CB -0.664 29.702 30.300 0.109 0.000 1.049 363 R HN 0.269 nan 8.270 nan 0.000 0.490 364 N N 1.252 120.006 118.700 0.090 0.000 2.714 364 N HA -0.197 4.542 4.740 -0.001 0.000 0.252 364 N C -0.833 174.727 175.510 0.084 0.000 1.014 364 N CA 0.466 53.565 53.050 0.082 0.000 0.735 364 N CB -0.617 37.908 38.487 0.064 0.000 0.924 364 N HN 0.316 nan 8.380 nan 0.000 0.540 365 I N 1.148 121.782 120.570 0.106 0.000 2.377 365 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 365 I C 0.588 176.698 176.117 -0.012 0.000 0.987 365 I CA -0.422 60.911 61.300 0.055 0.000 1.185 365 I CB 1.631 39.693 38.000 0.104 0.000 1.341 365 I HN 0.089 nan 8.210 nan 0.000 0.455 366 M N 7.443 127.005 119.600 -0.063 0.000 2.105 366 M HA 0.311 4.790 4.480 -0.001 0.000 0.350 366 M C -1.221 174.958 176.300 -0.202 0.000 1.308 366 M CA -0.471 54.764 55.300 -0.108 0.000 1.108 366 M CB 0.678 33.215 32.600 -0.105 0.000 1.622 366 M HN 0.283 nan 8.290 nan 0.000 0.468 367 V N 7.685 127.475 119.914 -0.206 0.000 2.353 367 V HA 0.249 4.368 4.120 -0.001 0.000 0.264 367 V C 0.239 176.184 176.094 -0.248 0.000 1.049 367 V CA -0.400 61.758 62.300 -0.238 0.000 0.896 367 V CB 0.360 32.070 31.823 -0.189 0.000 1.025 367 V HN 0.744 nan 8.190 nan 0.000 0.475 368 I N 8.945 129.349 120.570 -0.277 0.000 2.389 368 I HA 0.207 4.376 4.170 -0.001 0.000 0.295 368 I C -1.808 174.215 176.117 -0.158 0.000 1.117 368 I CA -1.439 59.676 61.300 -0.309 0.000 1.317 368 I CB 0.842 38.641 38.000 -0.335 0.000 1.431 368 I HN 0.405 nan 8.210 nan 0.000 0.521 369 P HA 0.086 nan 4.420 nan 0.000 0.274 369 P C -0.232 177.062 177.300 -0.010 0.000 1.231 369 P CA -0.300 62.760 63.100 -0.067 0.000 0.790 369 P CB 1.005 32.664 31.700 -0.069 0.000 0.951 370 D N 2.576 122.973 120.400 -0.004 0.000 2.104 370 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 370 D C 1.949 178.259 176.300 0.015 0.000 0.994 370 D CA 1.289 55.298 54.000 0.016 0.000 0.830 370 D CB -1.223 39.611 40.800 0.058 0.000 0.959 370 D HN 0.238 nan 8.370 nan 0.000 0.452 371 L N -1.294 119.940 121.223 0.017 0.000 2.171 371 L HA -0.275 4.064 4.340 -0.001 0.000 0.216 371 L C 2.347 179.246 176.870 0.049 0.000 1.084 371 L CA 1.931 56.766 54.840 -0.009 0.000 0.771 371 L CB -0.443 41.544 42.059 -0.121 0.000 0.890 371 L HN 0.245 nan 8.230 nan 0.000 0.437 372 Y N -1.590 118.675 120.300 -0.057 0.000 2.594 372 Y HA 0.058 4.607 4.550 -0.001 0.000 0.283 372 Y C 2.161 178.049 175.900 -0.021 0.000 1.140 372 Y CA 0.387 58.465 58.100 -0.037 0.000 1.261 372 Y CB -0.113 38.324 38.460 -0.038 0.000 1.358 372 Y HN -0.175 nan 8.280 nan 0.000 0.513 373 L N 1.659 122.712 121.223 -0.284 0.000 2.093 373 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 373 L C 1.046 177.770 176.870 -0.243 0.000 1.085 373 L CA 2.451 57.070 54.840 -0.367 0.000 0.755 373 L CB -0.734 41.242 42.059 -0.138 0.000 0.904 373 L HN 0.567 nan 8.230 nan 0.000 0.435 374 N N -0.369 118.252 118.700 -0.132 0.000 2.336 374 N HA -0.009 4.730 4.740 -0.001 0.000 0.189 374 N C 1.299 176.763 175.510 -0.076 0.000 1.113 374 N CA 0.720 53.725 53.050 -0.076 0.000 0.858 374 N CB -0.135 38.338 38.487 -0.022 0.000 0.970 374 N HN 0.105 nan 8.380 nan 0.000 0.471 375 A N 0.065 122.817 122.820 -0.114 0.000 2.259 375 A HA 0.115 4.434 4.320 -0.001 0.000 0.212 375 A C 2.069 179.608 177.584 -0.075 0.000 1.178 375 A CA 1.026 53.014 52.037 -0.082 0.000 0.734 375 A CB -1.175 17.778 19.000 -0.079 0.000 0.774 375 A HN 0.451 nan 8.150 nan 0.000 0.481 376 G N -0.798 107.957 108.800 -0.075 0.000 2.572 376 G HA2 0.161 4.120 3.960 -0.001 0.000 0.216 376 G HA3 0.161 4.120 3.960 -0.001 0.000 0.216 376 G C 1.297 176.171 174.900 -0.043 0.000 1.133 376 G CA 0.973 46.045 45.100 -0.048 0.000 0.791 376 G HN 0.584 nan 8.290 nan 0.000 0.538 377 G N 1.163 109.942 108.800 -0.035 0.000 2.434 377 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.214 377 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.214 377 G C 1.916 176.798 174.900 -0.031 0.000 1.202 377 G CA 1.946 47.030 45.100 -0.026 0.000 0.788 377 G HN 0.495 nan 8.290 nan 0.000 0.539 378 V N -0.406 119.495 119.914 -0.023 0.000 2.332 378 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 378 V C 2.793 178.872 176.094 -0.025 0.000 1.055 378 V CA 2.538 64.843 62.300 0.008 0.000 1.038 378 V CB -1.700 30.139 31.823 0.027 0.000 0.651 378 V HN 0.303 nan 8.190 nan 0.000 0.450 379 T N 0.623 115.111 114.554 -0.110 0.000 2.699 379 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 379 T C 1.889 176.217 174.700 -0.620 0.000 1.036 379 T CA 1.994 63.932 62.100 -0.270 0.000 1.147 379 T CB -0.373 68.363 68.868 -0.221 0.000 0.862 379 T HN 0.385 nan 8.240 nan 0.000 0.446 380 V N 0.719 120.405 119.914 -0.379 0.000 3.052 380 V HA -0.010 4.110 4.120 -0.001 0.000 0.254 380 V C 2.570 178.608 176.094 -0.093 0.000 1.100 380 V CA 0.966 63.069 62.300 -0.328 0.000 1.112 380 V CB -0.311 31.480 31.823 -0.054 0.000 0.738 380 V HN 0.391 nan 8.190 nan 0.000 0.469 381 S N -0.580 115.109 115.700 -0.018 0.000 2.368 381 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 381 S C 1.905 176.650 174.600 0.241 0.000 1.030 381 S CA 1.757 60.013 58.200 0.093 0.000 0.999 381 S CB -0.371 62.870 63.200 0.068 0.000 0.844 381 S HN 0.713 nan 8.310 nan 0.000 0.459 382 Y N 1.804 122.158 120.300 0.091 0.000 2.165 382 Y HA -0.172 4.378 4.550 -0.001 0.000 0.286 382 Y C 1.659 177.755 175.900 0.326 0.000 1.155 382 Y CA 1.210 59.444 58.100 0.223 0.000 1.164 382 Y CB -0.713 37.718 38.460 -0.049 0.000 0.978 382 Y HN 0.223 nan 8.280 nan 0.000 0.513 383 F N 0.753 120.727 119.950 0.040 0.000 2.216 383 F HA -0.119 4.407 4.527 -0.001 0.000 0.300 383 F C 2.573 178.382 175.800 0.015 0.000 1.085 383 F CA 1.316 59.271 58.000 -0.075 0.000 1.326 383 F CB -1.279 37.700 39.000 -0.035 0.000 1.027 383 F HN 0.227 nan 8.300 nan 0.000 0.497 384 E N -0.696 119.658 120.200 0.258 0.000 2.028 384 E HA -0.252 4.097 4.350 -0.001 0.000 0.191 384 E C 2.222 178.952 176.600 0.217 0.000 0.988 384 E CA 1.266 57.783 56.400 0.194 0.000 0.799 384 E CB -0.473 29.324 29.700 0.161 0.000 0.755 384 E HN 0.366 nan 8.360 nan 0.000 0.447 385 W N 1.003 122.359 121.300 0.093 0.000 2.302 385 W HA -0.277 4.382 4.660 -0.001 0.000 0.320 385 W C 1.947 178.498 176.519 0.052 0.000 1.241 385 W CA 1.387 58.793 57.345 0.102 0.000 1.264 385 W CB -0.615 28.999 29.460 0.256 0.000 1.154 385 W HN 0.185 nan 8.180 nan 0.000 0.483 386 L N 0.907 122.216 121.223 0.143 0.000 2.012 386 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 386 L C 2.319 179.128 176.870 -0.103 0.000 1.073 386 L CA 2.439 57.231 54.840 -0.080 0.000 0.748 386 L CB -1.995 40.011 42.059 -0.089 0.000 0.891 386 L HN 0.306 nan 8.230 nan 0.000 0.431 387 N N -0.599 118.087 118.700 -0.023 0.000 2.021 387 N HA -0.277 4.463 4.740 -0.001 0.000 0.198 387 N C 1.617 177.045 175.510 -0.138 0.000 1.041 387 N CA 1.633 54.661 53.050 -0.038 0.000 0.862 387 N CB 0.031 38.530 38.487 0.019 0.000 1.048 387 N HN 0.378 nan 8.380 nan 0.000 0.427 388 N N 1.060 119.666 118.700 -0.156 0.000 2.036 388 N HA -0.171 4.569 4.740 -0.001 0.000 0.195 388 N C 1.925 177.125 175.510 -0.516 0.000 1.037 388 N CA 1.090 53.974 53.050 -0.276 0.000 0.855 388 N CB -0.720 37.673 38.487 -0.157 0.000 1.033 388 N HN 0.376 nan 8.380 nan 0.000 0.423 389 L N 0.838 121.793 121.223 -0.447 0.000 2.127 389 L HA -0.119 4.220 4.340 -0.001 0.000 0.211 389 L C 1.778 178.527 176.870 -0.201 0.000 1.089 389 L CA 0.942 55.554 54.840 -0.379 0.000 0.757 389 L CB -0.430 41.349 42.059 -0.465 0.000 0.899 389 L HN 0.225 nan 8.230 nan 0.000 0.434 390 N N -0.732 117.849 118.700 -0.199 0.000 2.354 390 N HA -0.128 4.611 4.740 -0.001 0.000 0.179 390 N C 0.357 175.884 175.510 0.029 0.000 1.021 390 N CA 0.641 53.652 53.050 -0.064 0.000 0.887 390 N CB 0.044 38.483 38.487 -0.081 0.000 0.974 390 N HN 0.401 nan 8.380 nan 0.000 0.437 391 H N -2.247 116.781 119.070 -0.069 0.000 3.395 391 H HA -0.132 4.424 4.556 -0.001 0.000 0.222 391 H C -0.529 174.764 175.328 -0.058 0.000 1.099 391 H CA 0.825 56.841 56.048 -0.054 0.000 1.182 391 H CB -1.594 28.137 29.762 -0.051 0.000 1.188 391 H HN 0.017 nan 8.280 nan 0.000 0.317 392 V N -1.296 118.616 119.914 -0.004 0.000 2.914 392 V HA 0.613 4.732 4.120 -0.001 0.000 0.314 392 V C 0.541 176.605 176.094 -0.050 0.000 1.084 392 V CA -0.728 61.548 62.300 -0.041 0.000 0.963 392 V CB 2.256 34.020 31.823 -0.097 0.000 1.025 392 V HN 0.313 nan 8.190 nan 0.000 0.432 393 S N 1.359 117.036 115.700 -0.038 0.000 2.549 393 S HA 0.360 4.829 4.470 -0.001 0.000 0.279 393 S C -0.437 174.136 174.600 -0.045 0.000 1.321 393 S CA -0.298 57.900 58.200 -0.004 0.000 1.054 393 S CB -0.092 63.128 63.200 0.034 0.000 0.899 393 S HN 0.755 nan 8.310 nan 0.000 0.497 394 Y N 2.743 122.989 120.300 -0.090 0.000 2.805 394 Y HA 0.278 4.827 4.550 -0.001 0.000 0.331 394 Y C 1.630 177.392 175.900 -0.230 0.000 1.241 394 Y CA 1.736 59.755 58.100 -0.135 0.000 1.546 394 Y CB -0.335 38.060 38.460 -0.107 0.000 1.248 394 Y HN 1.226 nan 8.280 nan 0.000 0.559 395 G N 4.168 112.559 108.800 -0.682 0.000 2.179 395 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.260 395 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.260 395 G C 1.305 175.198 174.900 -1.677 0.000 0.977 395 G CA 0.625 45.141 45.100 -0.973 0.000 0.641 395 G HN 0.780 nan 8.290 nan 0.000 0.533 396 R N 0.385 120.329 120.500 -0.926 0.000 2.148 396 R HA 0.249 4.588 4.340 -0.001 0.000 0.227 396 R C 2.276 178.345 176.300 -0.385 0.000 1.103 396 R CA 1.590 57.349 56.100 -0.569 0.000 0.983 396 R CB -0.329 29.866 30.300 -0.174 0.000 0.874 396 R HN 0.471 nan 8.270 nan 0.000 0.451 397 L N 0.453 121.446 121.223 -0.384 0.000 2.240 397 L HA 0.002 4.341 4.340 -0.001 0.000 0.211 397 L C 1.605 178.349 176.870 -0.209 0.000 1.106 397 L CA 1.581 56.275 54.840 -0.243 0.000 0.793 397 L CB -0.021 41.898 42.059 -0.234 0.000 0.927 397 L HN 0.469 nan 8.230 nan 0.000 0.446 398 T N -5.814 108.558 114.554 -0.303 0.000 3.040 398 T HA 0.144 4.493 4.350 -0.001 0.000 0.266 398 T C 1.371 176.080 174.700 0.015 0.000 1.005 398 T CA -0.319 61.702 62.100 -0.131 0.000 0.906 398 T CB -0.224 68.551 68.868 -0.154 0.000 1.082 398 T HN 0.027 nan 8.240 nan 0.000 0.531 399 F N 2.201 122.162 119.950 0.018 0.000 2.025 399 F HA -0.031 4.495 4.527 -0.001 0.000 0.297 399 F C 2.745 178.567 175.800 0.036 0.000 1.132 399 F CA 1.322 59.332 58.000 0.016 0.000 1.191 399 F CB -0.100 38.901 39.000 0.001 0.000 0.963 399 F HN 0.108 nan 8.300 nan 0.000 0.481 400 K N -0.534 120.022 120.400 0.260 0.000 2.103 400 K HA -0.266 4.053 4.320 -0.001 0.000 0.207 400 K C 2.059 178.755 176.600 0.159 0.000 1.048 400 K CA 1.535 57.924 56.287 0.171 0.000 0.930 400 K CB -0.464 32.122 32.500 0.142 0.000 0.716 400 K HN 0.259 nan 8.250 nan 0.000 0.444 401 Y N 1.695 122.035 120.300 0.068 0.000 2.114 401 Y HA -0.203 4.347 4.550 -0.001 0.000 0.284 401 Y C 2.241 178.178 175.900 0.063 0.000 1.143 401 Y CA 1.716 59.850 58.100 0.056 0.000 1.135 401 Y CB 0.001 38.474 38.460 0.021 0.000 0.980 401 Y HN 0.117 nan 8.280 nan 0.000 0.499 402 E N 0.351 120.645 120.200 0.156 0.000 2.085 402 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 402 E C 2.358 178.939 176.600 -0.032 0.000 0.994 402 E CA 1.297 57.734 56.400 0.063 0.000 0.801 402 E CB -0.304 29.461 29.700 0.109 0.000 0.743 402 E HN 0.469 nan 8.360 nan 0.000 0.453 403 R N 0.611 121.110 120.500 -0.002 0.000 2.075 403 R HA -0.155 4.184 4.340 -0.001 0.000 0.230 403 R C 1.879 178.179 176.300 0.000 0.000 1.140 403 R CA 1.985 58.065 56.100 -0.032 0.000 0.928 403 R CB -0.106 30.225 30.300 0.050 0.000 0.834 403 R HN 0.037 nan 8.270 nan 0.000 0.429 404 D N -0.150 120.262 120.400 0.019 0.000 2.133 404 D HA -0.184 4.456 4.640 -0.001 0.000 0.195 404 D C 1.873 178.165 176.300 -0.014 0.000 0.997 404 D CA 1.510 55.512 54.000 0.003 0.000 0.840 404 D CB -0.508 40.291 40.800 -0.001 0.000 0.947 404 D HN 0.176 nan 8.370 nan 0.000 0.452 405 S N -0.015 115.605 115.700 -0.133 0.000 2.359 405 S HA -0.174 4.296 4.470 -0.001 0.000 0.224 405 S C 1.738 176.334 174.600 -0.006 0.000 1.035 405 S CA 1.465 59.602 58.200 -0.104 0.000 1.018 405 S CB -0.302 62.740 63.200 -0.263 0.000 0.876 405 S HN 0.265 nan 8.310 nan 0.000 0.448 406 N N -1.050 117.617 118.700 -0.055 0.000 2.120 406 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 406 N C 1.569 177.039 175.510 -0.065 0.000 1.024 406 N CA 1.758 54.778 53.050 -0.050 0.000 0.852 406 N CB -0.255 38.138 38.487 -0.156 0.000 1.003 406 N HN 0.498 nan 8.380 nan 0.000 0.424 407 Y N -0.011 120.271 120.300 -0.030 0.000 2.181 407 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 407 Y C 2.121 177.963 175.900 -0.096 0.000 1.146 407 Y CA 1.214 59.264 58.100 -0.083 0.000 1.164 407 Y CB -0.226 38.125 38.460 -0.181 0.000 0.982 407 Y HN 0.251 nan 8.280 nan 0.000 0.515 408 H N -0.799 118.347 119.070 0.127 0.000 2.423 408 H HA -0.151 4.404 4.556 -0.001 0.000 0.297 408 H C 2.174 177.525 175.328 0.038 0.000 1.075 408 H CA 1.274 57.356 56.048 0.057 0.000 1.342 408 H CB -0.059 29.710 29.762 0.011 0.000 1.395 408 H HN 0.289 nan 8.280 nan 0.000 0.530 409 L N -0.111 121.194 121.223 0.138 0.000 2.056 409 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 409 L C 1.468 178.373 176.870 0.057 0.000 1.078 409 L CA 0.814 55.700 54.840 0.077 0.000 0.749 409 L CB 0.025 42.115 42.059 0.052 0.000 0.901 409 L HN 0.230 nan 8.230 nan 0.000 0.433 410 L N -0.994 120.270 121.223 0.068 0.000 2.156 410 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 410 L C 2.298 179.207 176.870 0.064 0.000 1.095 410 L CA 1.468 56.341 54.840 0.055 0.000 0.770 410 L CB -0.767 41.342 42.059 0.083 0.000 0.914 410 L HN 0.354 nan 8.230 nan 0.000 0.439 411 M N -1.163 118.490 119.600 0.087 0.000 2.296 411 M HA -0.116 4.363 4.480 -0.001 0.000 0.265 411 M C 2.306 178.640 176.300 0.056 0.000 1.064 411 M CA 1.329 56.674 55.300 0.075 0.000 1.109 411 M CB -0.388 32.269 32.600 0.096 0.000 1.396 411 M HN 0.113 nan 8.290 nan 0.000 0.430 412 S N -0.687 115.047 115.700 0.056 0.000 2.368 412 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 412 S C 1.961 176.565 174.600 0.006 0.000 1.029 412 S CA 1.450 59.669 58.200 0.031 0.000 0.988 412 S CB -0.884 62.333 63.200 0.029 0.000 0.838 412 S HN 0.567 nan 8.310 nan 0.000 0.462 413 V N 1.345 121.261 119.914 0.004 0.000 2.453 413 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 413 V C 2.151 178.235 176.094 -0.016 0.000 1.048 413 V CA 2.175 64.467 62.300 -0.014 0.000 1.049 413 V CB -0.691 31.123 31.823 -0.015 0.000 0.672 413 V HN 0.512 nan 8.190 nan 0.000 0.457 414 Q N 0.192 119.994 119.800 0.004 0.000 1.956 414 Q HA -0.288 4.051 4.340 -0.001 0.000 0.208 414 Q C 2.304 178.299 176.000 -0.009 0.000 0.998 414 Q CA 2.867 58.674 55.803 0.007 0.000 0.855 414 Q CB -0.412 28.341 28.738 0.024 0.000 0.928 414 Q HN 0.799 nan 8.270 nan 0.000 0.418 415 E N -0.164 120.035 120.200 -0.003 0.000 2.097 415 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 415 E C 2.178 178.753 176.600 -0.041 0.000 1.000 415 E CA 1.378 57.771 56.400 -0.012 0.000 0.804 415 E CB -0.086 29.615 29.700 0.002 0.000 0.740 415 E HN 0.317 nan 8.360 nan 0.000 0.454 416 S N 0.814 116.483 115.700 -0.051 0.000 2.387 416 S HA -0.150 4.319 4.470 -0.001 0.000 0.230 416 S C 1.981 176.485 174.600 -0.159 0.000 1.035 416 S CA 0.923 59.071 58.200 -0.087 0.000 1.014 416 S CB -0.120 63.033 63.200 -0.079 0.000 0.836 416 S HN 0.201 nan 8.310 nan 0.000 0.466 417 L N 0.702 121.829 121.223 -0.159 0.000 2.162 417 L HA 0.051 4.390 4.340 -0.001 0.000 0.205 417 L C 2.420 179.165 176.870 -0.209 0.000 1.086 417 L CA 0.901 55.579 54.840 -0.271 0.000 0.778 417 L CB -0.377 41.600 42.059 -0.136 0.000 0.928 417 L HN 0.252 nan 8.230 nan 0.000 0.446 418 E N -0.175 119.981 120.200 -0.073 0.000 2.268 418 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 418 E C 2.167 178.755 176.600 -0.020 0.000 0.995 418 E CA 0.562 56.958 56.400 -0.008 0.000 0.836 418 E CB 0.103 29.809 29.700 0.009 0.000 0.763 418 E HN 0.284 nan 8.360 nan 0.000 0.491 419 R N 0.764 121.223 120.500 -0.069 0.000 2.062 419 R HA -0.068 4.272 4.340 -0.001 0.000 0.226 419 R C 2.217 178.477 176.300 -0.067 0.000 1.125 419 R CA 0.845 56.912 56.100 -0.056 0.000 0.966 419 R CB 0.199 30.462 30.300 -0.061 0.000 0.861 419 R HN -0.115 nan 8.270 nan 0.000 0.433 420 K N 0.446 120.741 120.400 -0.175 0.000 1.973 420 K HA -0.076 4.243 4.320 -0.001 0.000 0.210 420 K C 0.589 177.214 176.600 0.041 0.000 1.045 420 K CA 1.263 57.444 56.287 -0.177 0.000 0.937 420 K CB -0.251 31.942 32.500 -0.513 0.000 0.721 420 K HN 0.155 nan 8.250 nan 0.000 0.438 421 F N 1.849 121.814 119.950 0.025 0.000 2.626 421 F HA 0.153 4.679 4.527 -0.001 0.000 0.353 421 F C 1.518 177.346 175.800 0.047 0.000 1.230 421 F CA -1.029 56.994 58.000 0.039 0.000 1.298 421 F CB -0.174 38.846 39.000 0.033 0.000 1.670 421 F HN 0.102 nan 8.300 nan 0.000 0.633 422 G N 1.940 110.864 108.800 0.206 0.000 2.311 422 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.274 422 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.274 422 G C 1.399 176.380 174.900 0.136 0.000 1.511 422 G CA -0.285 44.893 45.100 0.129 0.000 1.041 422 G HN 0.327 nan 8.290 nan 0.000 0.527 423 K N -0.483 119.984 120.400 0.112 0.000 2.044 423 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 423 K C 2.017 178.692 176.600 0.125 0.000 1.049 423 K CA 1.938 58.285 56.287 0.099 0.000 0.927 423 K CB -1.159 31.393 32.500 0.087 0.000 0.713 423 K HN 0.551 nan 8.250 nan 0.000 0.443 424 H N 0.599 119.692 119.070 0.039 0.000 2.523 424 H HA -0.130 4.425 4.556 -0.001 0.000 0.296 424 H C 1.802 177.149 175.328 0.032 0.000 1.106 424 H CA 1.732 57.799 56.048 0.032 0.000 1.230 424 H CB -0.260 29.522 29.762 0.034 0.000 1.359 424 H HN 0.479 nan 8.280 nan 0.000 0.552 425 G N -2.562 106.301 108.800 0.104 0.000 2.828 425 G HA2 0.450 4.409 3.960 -0.001 0.000 0.201 425 G HA3 0.450 4.409 3.960 -0.001 0.000 0.201 425 G C 0.390 175.316 174.900 0.043 0.000 1.102 425 G CA 0.389 45.526 45.100 0.062 0.000 0.815 425 G HN 0.767 nan 8.290 nan 0.000 0.590 426 G N -1.237 107.599 108.800 0.060 0.000 2.462 426 G HA2 0.149 4.109 3.960 -0.001 0.000 0.685 426 G HA3 0.149 4.109 3.960 -0.001 0.000 0.685 426 G C -0.525 174.407 174.900 0.052 0.000 1.295 426 G CA -0.274 44.851 45.100 0.043 0.000 0.941 426 G HN 0.503 nan 8.290 nan 0.000 0.554 427 T N 0.557 115.134 114.554 0.038 0.000 2.853 427 T HA 0.447 4.796 4.350 -0.001 0.000 0.298 427 T C 0.974 175.699 174.700 0.042 0.000 0.978 427 T CA 0.468 62.589 62.100 0.036 0.000 1.152 427 T CB -0.034 68.849 68.868 0.025 0.000 0.914 427 T HN 0.512 nan 8.240 nan 0.000 0.539 428 I N 7.259 127.858 120.570 0.047 0.000 2.692 428 I HA 0.234 4.403 4.170 -0.001 0.000 0.285 428 I C -2.001 174.141 176.117 0.041 0.000 1.191 428 I CA -2.143 59.189 61.300 0.052 0.000 1.128 428 I CB 0.735 38.780 38.000 0.075 0.000 1.585 428 I HN 0.329 nan 8.210 nan 0.000 0.558 429 P HA 0.093 nan 4.420 nan 0.000 0.267 429 P C -0.461 176.863 177.300 0.039 0.000 1.209 429 P CA 0.217 63.338 63.100 0.035 0.000 0.763 429 P CB 0.939 32.657 31.700 0.031 0.000 0.816 430 I N 4.647 125.243 120.570 0.043 0.000 2.312 430 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 430 I C 0.418 176.577 176.117 0.069 0.000 1.008 430 I CA -0.681 60.646 61.300 0.044 0.000 1.226 430 I CB 1.377 39.396 38.000 0.032 0.000 1.371 430 I HN 0.095 nan 8.210 nan 0.000 0.468 431 V N 7.879 127.835 119.914 0.070 0.000 2.962 431 V HA 0.485 4.605 4.120 -0.001 0.000 0.313 431 V C -2.198 173.963 176.094 0.111 0.000 1.099 431 V CA -1.520 60.844 62.300 0.106 0.000 0.971 431 V CB 2.640 34.515 31.823 0.087 0.000 1.028 431 V HN 0.612 nan 8.190 nan 0.000 0.430 432 P HA 0.290 nan 4.420 nan 0.000 0.275 432 P C -0.099 177.292 177.300 0.152 0.000 1.227 432 P CA -0.115 63.122 63.100 0.229 0.000 0.781 432 P CB 0.271 32.143 31.700 0.287 0.000 0.906 433 T N -0.929 113.707 114.554 0.136 0.000 2.795 433 T HA 0.202 4.552 4.350 -0.001 0.000 0.314 433 T C 1.379 176.146 174.700 0.113 0.000 1.069 433 T CA 0.022 62.184 62.100 0.102 0.000 1.071 433 T CB 0.356 69.273 68.868 0.080 0.000 0.988 433 T HN 0.357 nan 8.240 nan 0.000 0.543 434 A N 0.806 123.671 122.820 0.075 0.000 1.972 434 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 434 A C 2.185 179.803 177.584 0.057 0.000 1.169 434 A CA 1.577 53.647 52.037 0.056 0.000 0.635 434 A CB -0.937 18.086 19.000 0.040 0.000 0.810 434 A HN 0.935 nan 8.150 nan 0.000 0.446 435 E N -0.847 119.399 120.200 0.078 0.000 2.031 435 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 435 E C 1.647 178.315 176.600 0.114 0.000 0.994 435 E CA 1.449 57.900 56.400 0.086 0.000 0.800 435 E CB -0.461 29.295 29.700 0.095 0.000 0.752 435 E HN 0.622 nan 8.360 nan 0.000 0.447 436 F N 1.543 121.485 119.950 -0.013 0.000 2.134 436 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 436 F C 2.228 177.999 175.800 -0.047 0.000 1.097 436 F CA 1.238 59.219 58.000 -0.032 0.000 1.264 436 F CB -0.207 38.770 39.000 -0.040 0.000 1.001 436 F HN -0.061 nan 8.300 nan 0.000 0.479 437 Q N 0.631 120.412 119.800 -0.032 0.000 2.142 437 Q HA -0.294 4.045 4.340 -0.001 0.000 0.213 437 Q C 1.859 177.750 176.000 -0.180 0.000 1.004 437 Q CA 2.385 58.121 55.803 -0.112 0.000 0.883 437 Q CB -0.859 27.873 28.738 -0.009 0.000 0.939 437 Q HN 0.448 nan 8.270 nan 0.000 0.413 438 D N -0.938 119.390 120.400 -0.120 0.000 2.219 438 D HA -0.074 4.565 4.640 -0.001 0.000 0.205 438 D C 1.312 177.512 176.300 -0.166 0.000 0.970 438 D CA 0.754 54.686 54.000 -0.114 0.000 0.851 438 D CB 0.046 40.814 40.800 -0.053 0.000 0.943 438 D HN 0.186 nan 8.370 nan 0.000 0.488 439 R N -0.264 120.093 120.500 -0.237 0.000 2.359 439 R HA 0.169 4.508 4.340 -0.001 0.000 0.231 439 R C 1.421 177.467 176.300 -0.424 0.000 0.913 439 R CA -0.234 55.717 56.100 -0.249 0.000 1.075 439 R CB 0.238 30.450 30.300 -0.145 0.000 1.087 439 R HN 0.083 nan 8.270 nan 0.000 0.515 440 I N 0.836 121.072 120.570 -0.556 0.000 2.315 440 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 440 I C 1.123 177.022 176.117 -0.363 0.000 1.125 440 I CA 1.704 62.597 61.300 -0.679 0.000 1.392 440 I CB 0.137 37.797 38.000 -0.567 0.000 1.065 440 I HN -0.032 nan 8.210 nan 0.000 0.424 441 S N 0.512 116.093 115.700 -0.198 0.000 2.577 441 S HA 0.546 5.015 4.470 -0.001 0.000 0.219 441 S C 0.667 175.344 174.600 0.128 0.000 0.962 441 S CA 0.274 58.465 58.200 -0.015 0.000 0.921 441 S CB -0.528 62.664 63.200 -0.013 0.000 0.789 441 S HN 0.800 nan 8.310 nan 0.000 0.497 442 G N 1.479 110.303 108.800 0.039 0.000 2.746 442 G HA2 0.149 4.108 3.960 -0.001 0.000 0.685 442 G HA3 0.149 4.108 3.960 -0.001 0.000 0.685 442 G C -0.235 174.774 174.900 0.182 0.000 1.350 442 G CA -0.823 44.346 45.100 0.114 0.000 0.837 442 G HN 0.792 nan 8.290 nan 0.000 0.564 443 A N 0.612 123.532 122.820 0.167 0.000 2.520 443 A HA 0.670 4.989 4.320 -0.001 0.000 0.245 443 A C 1.237 178.981 177.584 0.267 0.000 1.072 443 A CA 1.193 53.301 52.037 0.119 0.000 0.761 443 A CB -0.071 18.920 19.000 -0.015 0.000 1.004 443 A HN 2.430 nan 8.150 nan 0.000 0.499 444 S N 1.374 117.175 115.700 0.167 0.000 2.686 444 S HA 0.262 4.732 4.470 -0.001 0.000 0.270 444 S C 1.073 175.671 174.600 -0.004 0.000 1.194 444 S CA 0.245 58.580 58.200 0.226 0.000 0.990 444 S CB 0.700 63.969 63.200 0.116 0.000 1.029 444 S HN 0.832 nan 8.310 nan 0.000 0.560 445 E N 0.919 121.132 120.200 0.022 0.000 2.033 445 E HA -0.296 4.054 4.350 -0.001 0.000 0.199 445 E C 2.004 178.462 176.600 -0.237 0.000 1.011 445 E CA 1.746 58.091 56.400 -0.093 0.000 0.815 445 E CB -0.318 29.388 29.700 0.010 0.000 0.755 445 E HN 0.721 nan 8.360 nan 0.000 0.451 446 K N 0.241 120.426 120.400 -0.359 0.000 2.052 446 K HA -0.257 4.062 4.320 -0.001 0.000 0.215 446 K C 1.846 178.068 176.600 -0.630 0.000 1.053 446 K CA 2.346 58.218 56.287 -0.693 0.000 0.934 446 K CB -0.175 31.756 32.500 -0.949 0.000 0.717 446 K HN 0.210 nan 8.250 nan 0.000 0.450 447 D N 0.708 120.872 120.400 -0.393 0.000 2.104 447 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 447 D C 2.041 178.189 176.300 -0.252 0.000 0.994 447 D CA 1.116 54.961 54.000 -0.259 0.000 0.830 447 D CB -0.236 40.475 40.800 -0.148 0.000 0.959 447 D HN 0.231 nan 8.370 nan 0.000 0.452 448 I N 1.112 121.467 120.570 -0.357 0.000 2.151 448 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 448 I C 2.599 178.495 176.117 -0.369 0.000 1.080 448 I CA 0.762 61.779 61.300 -0.472 0.000 1.339 448 I CB -0.946 36.574 38.000 -0.800 0.000 1.039 448 I HN -0.088 nan 8.210 nan 0.000 0.409 449 V N 0.489 120.263 119.914 -0.234 0.000 2.295 449 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 449 V C 2.395 178.624 176.094 0.225 0.000 1.049 449 V CA 1.818 64.160 62.300 0.070 0.000 1.024 449 V CB -0.970 30.965 31.823 0.185 0.000 0.648 449 V HN 0.466 nan 8.190 nan 0.000 0.447 450 H N 0.497 119.610 119.070 0.072 0.000 2.270 450 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 450 H C 2.546 177.920 175.328 0.078 0.000 1.077 450 H CA 1.609 57.716 56.048 0.098 0.000 1.294 450 H CB -0.114 29.695 29.762 0.079 0.000 1.371 450 H HN 0.575 nan 8.280 nan 0.000 0.491 451 S N 0.330 116.116 115.700 0.144 0.000 2.406 451 S HA -0.048 4.421 4.470 -0.001 0.000 0.228 451 S C 2.386 177.029 174.600 0.072 0.000 1.020 451 S CA 0.626 58.874 58.200 0.080 0.000 0.965 451 S CB -0.572 62.648 63.200 0.034 0.000 0.798 451 S HN 0.492 nan 8.310 nan 0.000 0.488 452 G N 2.161 110.967 108.800 0.010 0.000 2.446 452 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.217 452 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.217 452 G C 1.360 176.465 174.900 0.342 0.000 1.168 452 G CA 1.089 46.215 45.100 0.044 0.000 0.771 452 G HN 0.462 nan 8.290 nan 0.000 0.551 453 L N 1.427 122.870 121.223 0.367 0.000 2.017 453 L HA 0.166 4.506 4.340 -0.001 0.000 0.208 453 L C 3.096 180.000 176.870 0.056 0.000 1.073 453 L CA 2.177 57.175 54.840 0.265 0.000 0.745 453 L CB -0.885 41.326 42.059 0.253 0.000 0.894 453 L HN 0.242 nan 8.230 nan 0.000 0.432 454 A N -1.458 121.315 122.820 -0.078 0.000 1.940 454 A HA -0.310 4.009 4.320 -0.001 0.000 0.219 454 A C 2.320 179.821 177.584 -0.139 0.000 1.176 454 A CA 1.972 53.757 52.037 -0.420 0.000 0.631 454 A CB -1.209 17.606 19.000 -0.309 0.000 0.814 454 A HN 0.676 nan 8.150 nan 0.000 0.446 455 Y N 0.882 121.139 120.300 -0.071 0.000 2.163 455 Y HA -0.181 4.368 4.550 -0.001 0.000 0.288 455 Y C 2.898 178.807 175.900 0.016 0.000 1.136 455 Y CA 2.584 60.674 58.100 -0.018 0.000 1.147 455 Y CB -0.524 37.944 38.460 0.012 0.000 0.987 455 Y HN 0.369 nan 8.280 nan 0.000 0.509 456 T N -0.918 113.729 114.554 0.155 0.000 2.857 456 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 456 T C 1.851 176.560 174.700 0.016 0.000 1.048 456 T CA 1.369 63.510 62.100 0.069 0.000 1.139 456 T CB -0.252 68.752 68.868 0.227 0.000 0.874 456 T HN 0.279 nan 8.240 nan 0.000 0.455 457 M N 1.327 120.938 119.600 0.019 0.000 2.080 457 M HA -0.023 4.456 4.480 -0.001 0.000 0.260 457 M C 2.429 178.783 176.300 0.089 0.000 1.068 457 M CA 1.638 56.980 55.300 0.069 0.000 1.109 457 M CB -1.322 31.281 32.600 0.005 0.000 1.342 457 M HN 0.426 nan 8.290 nan 0.000 0.405 458 E N 0.590 120.752 120.200 -0.063 0.000 2.031 458 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 458 E C 2.153 178.659 176.600 -0.156 0.000 0.994 458 E CA 1.451 57.785 56.400 -0.110 0.000 0.800 458 E CB -0.256 29.353 29.700 -0.152 0.000 0.752 458 E HN 0.451 nan 8.360 nan 0.000 0.447 459 R N -0.054 120.283 120.500 -0.272 0.000 2.096 459 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 459 R C 2.510 178.730 176.300 -0.134 0.000 1.127 459 R CA 1.691 57.621 56.100 -0.282 0.000 0.968 459 R CB -0.182 29.824 30.300 -0.491 0.000 0.861 459 R HN 0.001 nan 8.270 nan 0.000 0.440 460 S N -0.107 115.568 115.700 -0.043 0.000 2.387 460 S HA -0.014 4.455 4.470 -0.001 0.000 0.226 460 S C 1.838 176.358 174.600 -0.133 0.000 1.026 460 S CA 0.879 59.089 58.200 0.017 0.000 0.972 460 S CB -0.010 63.321 63.200 0.219 0.000 0.814 460 S HN 0.565 nan 8.310 nan 0.000 0.477 461 A N 1.790 124.516 122.820 -0.157 0.000 1.940 461 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 461 A C 2.102 179.509 177.584 -0.295 0.000 1.176 461 A CA 1.370 53.188 52.037 -0.365 0.000 0.631 461 A CB -0.441 18.410 19.000 -0.248 0.000 0.814 461 A HN 0.435 nan 8.150 nan 0.000 0.446 462 R N -0.761 119.614 120.500 -0.208 0.000 2.115 462 R HA -0.107 4.233 4.340 -0.001 0.000 0.230 462 R C 2.391 178.627 176.300 -0.107 0.000 1.111 462 R CA 1.472 57.476 56.100 -0.160 0.000 0.976 462 R CB -0.248 29.973 30.300 -0.132 0.000 0.870 462 R HN 0.695 nan 8.270 nan 0.000 0.445 463 Q N 0.208 119.950 119.800 -0.096 0.000 2.119 463 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 463 Q C 2.032 178.004 176.000 -0.047 0.000 0.972 463 Q CA 1.138 56.908 55.803 -0.055 0.000 0.847 463 Q CB 0.014 28.729 28.738 -0.038 0.000 0.903 463 Q HN 0.363 nan 8.270 nan 0.000 0.433 464 I N 0.155 120.670 120.570 -0.090 0.000 2.163 464 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 464 I C 2.327 178.451 176.117 0.012 0.000 1.081 464 I CA 1.139 62.403 61.300 -0.059 0.000 1.353 464 I CB -0.191 37.730 38.000 -0.131 0.000 1.054 464 I HN 0.234 nan 8.210 nan 0.000 0.407 465 M N -0.116 119.483 119.600 -0.001 0.000 2.082 465 M HA -0.285 4.195 4.480 -0.001 0.000 0.258 465 M C 2.511 178.849 176.300 0.064 0.000 1.069 465 M CA 1.861 57.209 55.300 0.079 0.000 1.102 465 M CB -0.540 32.065 32.600 0.009 0.000 1.336 465 M HN 0.119 nan 8.290 nan 0.000 0.404 466 R N -0.247 120.259 120.500 0.011 0.000 2.096 466 R HA -0.163 4.177 4.340 -0.001 0.000 0.240 466 R C 1.936 178.263 176.300 0.044 0.000 1.139 466 R CA 2.227 58.333 56.100 0.010 0.000 0.952 466 R CB -0.376 29.919 30.300 -0.007 0.000 0.854 466 R HN 0.307 nan 8.270 nan 0.000 0.436 467 T N 0.114 114.712 114.554 0.074 0.000 2.951 467 T HA -0.005 4.344 4.350 -0.001 0.000 0.268 467 T C 1.617 176.444 174.700 0.212 0.000 1.073 467 T CA 0.987 63.182 62.100 0.157 0.000 1.134 467 T CB -0.065 68.879 68.868 0.126 0.000 0.884 467 T HN 0.457 nan 8.240 nan 0.000 0.479 468 A N 1.167 124.075 122.820 0.147 0.000 1.872 468 A HA -0.000 4.319 4.320 -0.001 0.000 0.214 468 A C 2.193 179.855 177.584 0.129 0.000 1.187 468 A CA 1.345 53.476 52.037 0.157 0.000 0.614 468 A CB -0.591 18.523 19.000 0.190 0.000 0.826 468 A HN 0.337 nan 8.150 nan 0.000 0.442 469 M N -0.096 119.554 119.600 0.084 0.000 2.108 469 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 469 M C 2.076 178.368 176.300 -0.015 0.000 1.066 469 M CA 2.035 57.345 55.300 0.018 0.000 1.107 469 M CB -0.392 32.200 32.600 -0.013 0.000 1.356 469 M HN 0.491 nan 8.290 nan 0.000 0.406 470 K N -1.027 119.353 120.400 -0.032 0.000 2.103 470 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 470 K C 0.602 177.006 176.600 -0.327 0.000 1.048 470 K CA 1.479 57.648 56.287 -0.198 0.000 0.930 470 K CB -0.015 32.326 32.500 -0.265 0.000 0.716 470 K HN 0.390 nan 8.250 nan 0.000 0.444 471 Y N 0.883 121.176 120.300 -0.011 0.000 2.636 471 Y HA 0.227 4.776 4.550 -0.001 0.000 0.260 471 Y C -0.373 175.522 175.900 -0.007 0.000 1.177 471 Y CA -0.694 57.398 58.100 -0.013 0.000 1.209 471 Y CB 0.396 38.845 38.460 -0.017 0.000 1.166 471 Y HN 0.066 nan 8.280 nan 0.000 0.531 472 N N 1.137 119.891 118.700 0.089 0.000 2.686 472 N HA -0.229 4.511 4.740 -0.001 0.000 0.261 472 N C 0.292 175.852 175.510 0.083 0.000 1.001 472 N CA 0.734 53.820 53.050 0.061 0.000 0.764 472 N CB -1.190 37.316 38.487 0.032 0.000 0.898 472 N HN 0.519 nan 8.380 nan 0.000 0.544 473 L N -0.864 120.422 121.223 0.105 0.000 2.592 473 L HA 0.102 4.442 4.340 -0.001 0.000 0.227 473 L C 1.917 178.841 176.870 0.090 0.000 1.127 473 L CA 0.664 55.557 54.840 0.089 0.000 0.884 473 L CB -0.211 41.899 42.059 0.085 0.000 1.065 473 L HN 0.616 nan 8.230 nan 0.000 0.457 474 G N 1.031 109.892 108.800 0.101 0.000 2.602 474 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.310 474 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.310 474 G C 0.578 175.596 174.900 0.197 0.000 1.183 474 G CA 0.407 45.575 45.100 0.113 0.000 0.979 474 G HN 0.167 nan 8.290 nan 0.000 0.545 475 L N 1.413 122.726 121.223 0.151 0.000 2.628 475 L HA 0.248 4.587 4.340 -0.001 0.000 0.229 475 L C 0.794 177.695 176.870 0.053 0.000 1.137 475 L CA 0.193 55.113 54.840 0.134 0.000 0.909 475 L CB 0.165 42.287 42.059 0.105 0.000 1.137 475 L HN 0.395 nan 8.230 nan 0.000 0.470 476 D N 1.004 121.438 120.400 0.057 0.000 2.688 476 D HA 0.069 4.708 4.640 -0.001 0.000 0.228 476 D C 1.346 177.647 176.300 0.001 0.000 1.116 476 D CA 0.150 54.164 54.000 0.023 0.000 1.023 476 D CB 0.213 41.030 40.800 0.029 0.000 1.100 476 D HN 0.182 nan 8.370 nan 0.000 0.487 477 L N 1.094 122.290 121.223 -0.044 0.000 2.141 477 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 477 L C 2.518 179.354 176.870 -0.057 0.000 1.094 477 L CA 0.630 55.425 54.840 -0.075 0.000 0.763 477 L CB -0.244 41.688 42.059 -0.211 0.000 0.908 477 L HN 0.273 nan 8.230 nan 0.000 0.437 478 R N 0.591 121.053 120.500 -0.062 0.000 2.083 478 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 478 R C 2.303 178.641 176.300 0.063 0.000 1.137 478 R CA 2.232 58.314 56.100 -0.031 0.000 0.951 478 R CB -0.461 29.748 30.300 -0.150 0.000 0.851 478 R HN 0.406 nan 8.270 nan 0.000 0.434 479 T N -2.474 112.079 114.554 -0.000 0.000 3.085 479 T HA 0.190 4.539 4.350 -0.001 0.000 0.263 479 T C 1.764 176.453 174.700 -0.018 0.000 1.127 479 T CA 0.601 62.696 62.100 -0.008 0.000 1.103 479 T CB 0.119 68.950 68.868 -0.060 0.000 0.921 479 T HN 0.365 nan 8.240 nan 0.000 0.510 480 A N 1.617 124.431 122.820 -0.010 0.000 1.872 480 A HA 0.475 4.795 4.320 -0.001 0.000 0.214 480 A C 2.835 180.405 177.584 -0.023 0.000 1.187 480 A CA 1.455 53.480 52.037 -0.019 0.000 0.614 480 A CB -1.443 17.565 19.000 0.013 0.000 0.826 480 A HN 0.716 nan 8.150 nan 0.000 0.442 481 A N -0.974 121.837 122.820 -0.016 0.000 1.859 481 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 481 A C 2.058 179.589 177.584 -0.089 0.000 1.198 481 A CA 1.767 53.772 52.037 -0.054 0.000 0.629 481 A CB -1.098 17.860 19.000 -0.069 0.000 0.830 481 A HN 0.583 nan 8.150 nan 0.000 0.446 482 Y N -0.483 119.746 120.300 -0.117 0.000 2.384 482 Y HA -0.146 4.404 4.550 -0.001 0.000 0.289 482 Y C 2.502 178.256 175.900 -0.244 0.000 1.152 482 Y CA 1.295 59.283 58.100 -0.188 0.000 1.258 482 Y CB -0.360 37.962 38.460 -0.228 0.000 0.979 482 Y HN 0.122 nan 8.280 nan 0.000 0.549 483 V N -0.020 119.845 119.914 -0.081 0.000 2.453 483 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 483 V C 1.820 177.853 176.094 -0.103 0.000 1.048 483 V CA 1.663 63.866 62.300 -0.161 0.000 1.049 483 V CB -0.400 31.283 31.823 -0.232 0.000 0.672 483 V HN 0.440 nan 8.190 nan 0.000 0.457 484 N N 0.975 119.640 118.700 -0.059 0.000 2.058 484 N HA -0.110 4.629 4.740 -0.001 0.000 0.191 484 N C 1.933 177.443 175.510 0.001 0.000 1.037 484 N CA 1.757 54.795 53.050 -0.019 0.000 0.848 484 N CB -0.720 37.760 38.487 -0.011 0.000 1.021 484 N HN 0.442 nan 8.380 nan 0.000 0.422 485 A N 1.393 124.203 122.820 -0.017 0.000 1.908 485 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 485 A C 2.311 179.945 177.584 0.082 0.000 1.181 485 A CA 1.143 53.208 52.037 0.046 0.000 0.627 485 A CB -0.759 18.254 19.000 0.022 0.000 0.818 485 A HN 0.262 nan 8.150 nan 0.000 0.445 486 I N -1.158 119.402 120.570 -0.017 0.000 2.315 486 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 486 I C 2.507 178.667 176.117 0.071 0.000 1.117 486 I CA 1.617 62.910 61.300 -0.011 0.000 1.404 486 I CB -0.436 37.402 38.000 -0.269 0.000 1.071 486 I HN 0.477 nan 8.210 nan 0.000 0.419 487 E N 1.600 121.816 120.200 0.027 0.000 2.038 487 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 487 E C 2.166 178.867 176.600 0.169 0.000 1.000 487 E CA 1.562 58.004 56.400 0.071 0.000 0.803 487 E CB 0.146 29.868 29.700 0.036 0.000 0.750 487 E HN 0.338 nan 8.360 nan 0.000 0.448 488 K N -0.173 120.312 120.400 0.142 0.000 1.985 488 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 488 K C 2.189 178.911 176.600 0.204 0.000 1.047 488 K CA 1.659 58.043 56.287 0.162 0.000 0.932 488 K CB -0.342 32.242 32.500 0.140 0.000 0.716 488 K HN 0.052 nan 8.250 nan 0.000 0.439 489 V N 1.364 121.396 119.914 0.196 0.000 2.469 489 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 489 V C 2.022 178.270 176.094 0.258 0.000 1.064 489 V CA 1.673 64.055 62.300 0.137 0.000 1.066 489 V CB -0.584 31.273 31.823 0.055 0.000 0.667 489 V HN 0.243 nan 8.190 nan 0.000 0.461 490 F N 1.398 121.432 119.950 0.140 0.000 2.134 490 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 490 F C 2.628 178.528 175.800 0.166 0.000 1.097 490 F CA 2.199 60.282 58.000 0.139 0.000 1.264 490 F CB -0.237 38.807 39.000 0.074 0.000 1.001 490 F HN -0.039 nan 8.300 nan 0.000 0.479 491 R N 0.021 120.670 120.500 0.249 0.000 2.096 491 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 491 R C 1.963 178.288 176.300 0.042 0.000 1.127 491 R CA 1.780 57.968 56.100 0.148 0.000 0.968 491 R CB -0.538 29.876 30.300 0.189 0.000 0.861 491 R HN 0.316 nan 8.270 nan 0.000 0.440 492 V N 0.060 120.027 119.914 0.088 0.000 2.358 492 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 492 V C 1.787 177.861 176.094 -0.034 0.000 1.047 492 V CA 1.657 63.988 62.300 0.052 0.000 1.035 492 V CB -0.612 31.293 31.823 0.137 0.000 0.658 492 V HN 0.331 nan 8.190 nan 0.000 0.452 493 Y N 0.615 120.853 120.300 -0.104 0.000 2.200 493 Y HA -0.179 4.370 4.550 -0.001 0.000 0.290 493 Y C 2.609 178.384 175.900 -0.208 0.000 1.137 493 Y CA 2.014 60.030 58.100 -0.140 0.000 1.163 493 Y CB -0.464 37.888 38.460 -0.179 0.000 0.988 493 Y HN 0.304 nan 8.280 nan 0.000 0.518 494 N N 0.637 119.207 118.700 -0.217 0.000 2.025 494 N HA -0.227 4.512 4.740 -0.001 0.000 0.194 494 N C 1.307 176.767 175.510 -0.082 0.000 1.044 494 N CA 1.653 54.548 53.050 -0.258 0.000 0.851 494 N CB -0.170 38.042 38.487 -0.458 0.000 1.036 494 N HN 0.430 nan 8.380 nan 0.000 0.422 495 E N -0.327 119.844 120.200 -0.047 0.000 2.478 495 E HA -0.027 4.322 4.350 -0.001 0.000 0.198 495 E C 1.041 177.637 176.600 -0.007 0.000 1.046 495 E CA 0.295 56.690 56.400 -0.007 0.000 0.870 495 E CB 0.089 29.797 29.700 0.013 0.000 0.818 495 E HN 0.454 nan 8.360 nan 0.000 0.527 496 A N 0.165 122.973 122.820 -0.020 0.000 2.308 496 A HA 0.327 4.646 4.320 -0.001 0.000 0.217 496 A C 1.604 179.194 177.584 0.009 0.000 1.216 496 A CA 0.491 52.519 52.037 -0.016 0.000 0.864 496 A CB -0.134 18.833 19.000 -0.055 0.000 0.902 496 A HN 0.262 nan 8.150 nan 0.000 0.499 497 G N -1.305 107.502 108.800 0.012 0.000 2.179 497 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.257 497 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.257 497 G C 0.951 175.875 174.900 0.039 0.000 1.010 497 G CA 0.509 45.625 45.100 0.027 0.000 0.736 497 G HN 1.268 nan 8.290 nan 0.000 0.513 498 V N -2.143 117.796 119.914 0.042 0.000 0.654 498 V HA -0.343 3.776 4.120 -0.001 0.000 0.092 498 V C 1.347 177.489 176.094 0.080 0.000 1.273 498 V CA 3.515 65.872 62.300 0.094 0.000 3.214 498 V CB -1.557 30.316 31.823 0.083 0.000 0.444 498 V HN 2.101 nan 8.190 nan 0.000 0.438 499 T N -0.266 114.325 114.554 0.061 0.000 2.792 499 T HA 0.629 4.978 4.350 -0.001 0.000 0.303 499 T C -1.350 173.393 174.700 0.072 0.000 1.310 499 T CA -0.054 62.075 62.100 0.048 0.000 1.007 499 T CB 1.574 70.392 68.868 -0.083 0.000 1.335 499 T HN 1.041 nan 8.240 nan 0.000 0.504 500 F N 2.135 122.092 119.950 0.012 0.000 2.619 500 F HA 0.529 5.055 4.527 -0.001 0.000 0.350 500 F C 0.696 176.505 175.800 0.014 0.000 1.259 500 F CA -0.866 57.141 58.000 0.011 0.000 1.204 500 F CB -1.038 37.967 39.000 0.008 0.000 1.556 500 F HN 0.262 nan 8.300 nan 0.000 0.650 501 T N 0.000 114.527 114.554 -0.045 0.000 3.816 501 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 501 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 501 T CB 0.000 68.841 68.868 -0.044 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658