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 1hwz_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRQTQEQ KRNRVRGILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSHQRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDED LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPNMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFIENA SYMSILGMTP GFGDKTFAVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC VAVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPQADKIF LERNIMVIPD LYLNAGGVTV SYFQILKNLN 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 D N 1.911 122.311 120.400 -0.001 0.000 2.373 2 D HA 0.446 5.088 4.640 0.003 0.000 0.227 2 D C 0.398 176.695 176.300 -0.006 0.000 1.091 2 D CA -0.144 53.854 54.000 -0.003 0.000 0.840 2 D CB 0.790 41.587 40.800 -0.006 0.000 1.060 2 D HN 0.401 nan 8.370 nan 0.000 0.502 3 R N 1.795 122.293 120.500 -0.003 0.000 2.827 3 R HA 0.080 4.422 4.340 0.003 0.000 0.269 3 R C 0.104 176.400 176.300 -0.008 0.000 1.048 3 R CA -0.083 56.014 56.100 -0.004 0.000 1.173 3 R CB -0.257 30.043 30.300 -0.001 0.000 1.070 3 R HN 0.683 nan 8.270 nan 0.000 0.498 4 E N 0.679 120.874 120.200 -0.008 0.000 2.811 4 E HA -0.235 4.117 4.350 0.003 0.000 0.150 4 E C -1.277 175.313 176.600 -0.017 0.000 1.823 4 E CA 1.124 57.517 56.400 -0.011 0.000 0.661 4 E CB -1.761 27.932 29.700 -0.010 0.000 1.086 4 E HN 0.686 nan 8.360 nan 0.000 0.354 5 D N 0.403 120.792 120.400 -0.020 0.000 2.774 5 D HA -0.048 4.594 4.640 0.003 0.000 0.175 5 D C -1.040 175.242 176.300 -0.030 0.000 0.997 5 D CA 0.994 54.977 54.000 -0.028 0.000 0.844 5 D CB -1.301 39.479 40.800 -0.033 0.000 0.894 5 D HN 0.704 nan 8.370 nan 0.000 0.431 6 D N 0.800 121.185 120.400 -0.026 0.000 2.346 6 D HA 0.439 5.080 4.640 0.003 0.000 0.255 6 D C -2.550 173.737 176.300 -0.022 0.000 1.276 6 D CA -1.118 52.866 54.000 -0.027 0.000 0.941 6 D CB 1.329 42.121 40.800 -0.014 0.000 1.199 6 D HN -0.170 nan 8.370 nan 0.000 0.537 7 P HA 0.253 nan 4.420 nan 0.000 0.278 7 P C -0.390 176.919 177.300 0.014 0.000 1.258 7 P CA -0.792 62.294 63.100 -0.023 0.000 0.811 7 P CB 0.580 32.245 31.700 -0.059 0.000 1.063 8 N N 1.817 120.543 118.700 0.043 0.000 2.406 8 N HA -0.021 4.721 4.740 0.003 0.000 0.265 8 N C 0.867 176.488 175.510 0.184 0.000 1.203 8 N CA -0.053 53.062 53.050 0.109 0.000 0.945 8 N CB -0.078 38.471 38.487 0.103 0.000 1.165 8 N HN 0.443 nan 8.380 nan 0.000 0.485 9 F N 3.670 123.643 119.950 0.038 0.000 2.111 9 F HA -0.346 4.182 4.527 0.003 0.000 0.300 9 F C 1.482 177.319 175.800 0.062 0.000 1.088 9 F CA 1.231 59.257 58.000 0.043 0.000 1.243 9 F CB -0.057 38.987 39.000 0.074 0.000 0.996 9 F HN 0.569 nan 8.300 nan 0.000 0.483 10 F N 1.030 121.069 119.950 0.147 0.000 2.163 10 F HA -0.154 4.375 4.527 0.003 0.000 0.297 10 F C 2.158 177.981 175.800 0.038 0.000 1.094 10 F CA 1.490 59.509 58.000 0.032 0.000 1.290 10 F CB -0.350 38.645 39.000 -0.008 0.000 1.017 10 F HN -0.277 nan 8.300 nan 0.000 0.483 11 K N 0.224 120.708 120.400 0.140 0.000 2.097 11 K HA -0.207 4.114 4.320 0.003 0.000 0.206 11 K C 2.160 178.678 176.600 -0.137 0.000 1.049 11 K CA 1.780 58.072 56.287 0.008 0.000 0.933 11 K CB -0.542 31.994 32.500 0.060 0.000 0.717 11 K HN 0.420 nan 8.250 nan 0.000 0.442 12 M N -0.218 119.304 119.600 -0.130 0.000 2.065 12 M HA -0.197 4.285 4.480 0.003 0.000 0.259 12 M C 1.597 177.561 176.300 -0.559 0.000 1.069 12 M CA 1.738 56.838 55.300 -0.334 0.000 1.110 12 M CB -0.077 32.378 32.600 -0.243 0.000 1.328 12 M HN -0.041 nan 8.290 nan 0.000 0.405 13 V N 0.754 120.509 119.914 -0.265 0.000 2.594 13 V HA -0.233 3.888 4.120 0.003 0.000 0.253 13 V C 2.068 178.079 176.094 -0.138 0.000 1.069 13 V CA 1.988 64.240 62.300 -0.079 0.000 1.082 13 V CB -0.988 30.905 31.823 0.116 0.000 0.680 13 V HN 0.547 nan 8.190 nan 0.000 0.469 14 E N 0.397 120.422 120.200 -0.292 0.000 2.110 14 E HA -0.142 4.210 4.350 0.003 0.000 0.193 14 E C 2.339 178.880 176.600 -0.099 0.000 0.988 14 E CA 1.180 57.440 56.400 -0.234 0.000 0.804 14 E CB -0.397 29.130 29.700 -0.288 0.000 0.745 14 E HN 0.666 nan 8.360 nan 0.000 0.458 15 G N 0.842 109.529 108.800 -0.189 0.000 2.433 15 G HA2 -0.238 3.723 3.960 0.003 0.000 0.216 15 G HA3 -0.238 3.723 3.960 0.003 0.000 0.216 15 G C 1.366 176.202 174.900 -0.105 0.000 1.186 15 G CA 0.410 45.414 45.100 -0.160 0.000 0.779 15 G HN 0.196 nan 8.290 nan 0.000 0.543 16 F N -0.283 119.510 119.950 -0.261 0.000 2.120 16 F HA -0.129 4.400 4.527 0.003 0.000 0.300 16 F C 2.365 177.681 175.800 -0.807 0.000 1.095 16 F CA 1.003 58.660 58.000 -0.571 0.000 1.249 16 F CB -0.308 38.266 39.000 -0.710 0.000 0.995 16 F HN 0.172 nan 8.300 nan 0.000 0.480 17 F N 1.554 121.191 119.950 -0.522 0.000 2.075 17 F HA -0.255 4.273 4.527 0.003 0.000 0.297 17 F C 2.219 177.883 175.800 -0.228 0.000 1.113 17 F CA 1.823 59.599 58.000 -0.372 0.000 1.218 17 F CB -0.557 38.327 39.000 -0.193 0.000 0.984 17 F HN -0.137 nan 8.300 nan 0.000 0.472 18 D N 0.087 120.542 120.400 0.093 0.000 2.158 18 D HA -0.235 4.407 4.640 0.003 0.000 0.197 18 D C 2.337 178.567 176.300 -0.117 0.000 0.995 18 D CA 1.310 55.319 54.000 0.015 0.000 0.846 18 D CB -0.474 40.351 40.800 0.042 0.000 0.941 18 D HN 0.324 nan 8.370 nan 0.000 0.456 19 R N 0.278 120.697 120.500 -0.134 0.000 2.081 19 R HA -0.088 4.253 4.340 0.003 0.000 0.235 19 R C 2.320 178.500 176.300 -0.200 0.000 1.131 19 R CA 1.600 57.618 56.100 -0.135 0.000 0.960 19 R CB -0.415 29.826 30.300 -0.099 0.000 0.856 19 R HN 0.184 nan 8.270 nan 0.000 0.436 20 G N -0.136 108.498 108.800 -0.276 0.000 2.402 20 G HA2 -0.256 3.706 3.960 0.003 0.000 0.216 20 G HA3 -0.256 3.706 3.960 0.003 0.000 0.216 20 G C 1.514 176.196 174.900 -0.362 0.000 1.162 20 G CA 0.692 45.613 45.100 -0.299 0.000 0.777 20 G HN 0.467 nan 8.290 nan 0.000 0.539 21 A N 1.106 123.666 122.820 -0.435 0.000 1.892 21 A HA -0.099 4.223 4.320 0.003 0.000 0.218 21 A C 2.722 180.158 177.584 -0.247 0.000 1.188 21 A CA 2.532 54.342 52.037 -0.377 0.000 0.631 21 A CB -0.772 18.044 19.000 -0.308 0.000 0.822 21 A HN 0.354 nan 8.150 nan 0.000 0.447 22 S N 0.018 115.602 115.700 -0.192 0.000 2.351 22 S HA -0.161 4.311 4.470 0.003 0.000 0.220 22 S C 1.840 176.337 174.600 -0.172 0.000 1.035 22 S CA 1.555 59.669 58.200 -0.143 0.000 1.031 22 S CB -0.614 62.522 63.200 -0.108 0.000 0.928 22 S HN 0.535 nan 8.310 nan 0.000 0.433 23 I N 1.635 122.066 120.570 -0.232 0.000 2.194 23 I HA -0.171 4.001 4.170 0.003 0.000 0.246 23 I C 1.903 177.777 176.117 -0.405 0.000 1.093 23 I CA 1.202 62.301 61.300 -0.334 0.000 1.355 23 I CB -0.442 37.273 38.000 -0.475 0.000 1.046 23 I HN 0.189 nan 8.210 nan 0.000 0.413 24 V N -0.726 118.959 119.914 -0.382 0.000 3.541 24 V HA -0.056 4.066 4.120 0.003 0.000 0.267 24 V C 2.150 178.124 176.094 -0.200 0.000 1.213 24 V CA 0.568 62.692 62.300 -0.293 0.000 1.149 24 V CB -0.615 31.037 31.823 -0.285 0.000 0.822 24 V HN 0.348 nan 8.190 nan 0.000 0.462 25 E N 1.328 121.415 120.200 -0.189 0.000 2.082 25 E HA -0.363 3.989 4.350 0.003 0.000 0.215 25 E C 1.908 178.441 176.600 -0.113 0.000 1.048 25 E CA 2.504 58.813 56.400 -0.152 0.000 0.869 25 E CB -0.189 29.444 29.700 -0.111 0.000 0.773 25 E HN 0.694 nan 8.360 nan 0.000 0.466 26 D N -0.088 120.276 120.400 -0.061 0.000 2.224 26 D HA -0.116 4.526 4.640 0.003 0.000 0.205 26 D C 1.872 178.159 176.300 -0.022 0.000 0.965 26 D CA 0.804 54.786 54.000 -0.031 0.000 0.852 26 D CB -0.004 40.794 40.800 -0.003 0.000 0.947 26 D HN -0.050 nan 8.370 nan 0.000 0.494 27 K N 0.472 120.866 120.400 -0.010 0.000 2.057 27 K HA -0.104 4.218 4.320 0.003 0.000 0.207 27 K C 2.152 178.730 176.600 -0.037 0.000 1.049 27 K CA 0.752 57.046 56.287 0.012 0.000 0.931 27 K CB -0.447 32.099 32.500 0.075 0.000 0.714 27 K HN 0.284 nan 8.250 nan 0.000 0.440 28 L N 0.634 121.779 121.223 -0.130 0.000 2.027 28 L HA -0.157 4.185 4.340 0.003 0.000 0.206 28 L C 2.527 179.332 176.870 -0.109 0.000 1.074 28 L CA 0.833 55.535 54.840 -0.230 0.000 0.745 28 L CB -0.520 41.176 42.059 -0.605 0.000 0.898 28 L HN -0.084 nan 8.230 nan 0.000 0.433 29 V N -0.141 119.718 119.914 -0.092 0.000 2.568 29 V HA -0.279 3.842 4.120 0.003 0.000 0.253 29 V C 2.389 178.489 176.094 0.011 0.000 1.072 29 V CA 1.640 63.926 62.300 -0.023 0.000 1.084 29 V CB -0.477 31.331 31.823 -0.025 0.000 0.676 29 V HN 0.395 nan 8.190 nan 0.000 0.469 30 E N 0.956 121.160 120.200 0.007 0.000 2.047 30 E HA -0.185 4.166 4.350 0.003 0.000 0.191 30 E C 1.546 178.171 176.600 0.042 0.000 0.987 30 E CA 1.464 57.877 56.400 0.022 0.000 0.799 30 E CB -0.228 29.484 29.700 0.020 0.000 0.752 30 E HN 0.946 nan 8.360 nan 0.000 0.449 31 D N -0.991 119.444 120.400 0.059 0.000 2.336 31 D HA 0.044 4.686 4.640 0.003 0.000 0.228 31 D C 0.083 176.465 176.300 0.136 0.000 1.120 31 D CA -0.186 53.869 54.000 0.093 0.000 0.839 31 D CB 0.089 40.951 40.800 0.103 0.000 0.932 31 D HN -0.009 nan 8.370 nan 0.000 0.509 32 L N 0.158 121.461 121.223 0.134 0.000 2.540 32 L HA 0.319 4.661 4.340 0.003 0.000 0.215 32 L C 1.430 178.355 176.870 0.092 0.000 1.204 32 L CA 0.242 55.173 54.840 0.151 0.000 0.841 32 L CB 0.533 42.678 42.059 0.145 0.000 1.420 32 L HN -0.123 nan 8.230 nan 0.000 0.519 33 K N -1.389 119.054 120.400 0.072 0.000 2.608 33 K HA 0.155 4.476 4.320 0.003 0.000 0.209 33 K C -0.458 176.163 176.600 0.035 0.000 1.369 33 K CA 0.211 56.527 56.287 0.048 0.000 1.029 33 K CB 0.390 32.916 32.500 0.043 0.000 1.139 33 K HN 0.787 nan 8.250 nan 0.000 0.623 34 T N -1.726 112.848 114.554 0.032 0.000 2.856 34 T HA 0.537 4.888 4.350 0.003 0.000 0.283 34 T C 0.898 175.611 174.700 0.021 0.000 1.008 34 T CA -0.340 61.774 62.100 0.024 0.000 0.997 34 T CB 2.894 71.772 68.868 0.018 0.000 0.992 34 T HN 0.064 nan 8.240 nan 0.000 0.454 35 R N 2.016 122.527 120.500 0.017 0.000 2.567 35 R HA -0.286 4.056 4.340 0.003 0.000 0.270 35 R C 0.069 176.378 176.300 0.015 0.000 0.885 35 R CA 2.670 58.779 56.100 0.015 0.000 0.264 35 R CB -1.639 28.669 30.300 0.012 0.000 0.580 35 R HN 0.833 nan 8.270 nan 0.000 0.235 36 Q N -1.536 118.274 119.800 0.016 0.000 2.359 36 Q HA 0.636 4.978 4.340 0.003 0.000 0.275 36 Q C -0.614 175.398 176.000 0.019 0.000 1.082 36 Q CA 0.149 55.961 55.803 0.016 0.000 0.849 36 Q CB 2.300 31.046 28.738 0.014 0.000 1.377 36 Q HN 0.513 nan 8.270 nan 0.000 0.452 37 T N -0.554 114.011 114.554 0.018 0.000 2.647 37 T HA 0.551 4.903 4.350 0.003 0.000 0.295 37 T C -1.864 172.847 174.700 0.017 0.000 1.126 37 T CA -0.193 61.919 62.100 0.021 0.000 1.040 37 T CB 0.947 69.828 68.868 0.023 0.000 1.472 37 T HN 0.623 nan 8.240 nan 0.000 0.500 38 Q N 1.253 121.063 119.800 0.017 0.000 2.461 38 Q HA 0.031 4.373 4.340 0.003 0.000 0.152 38 Q C -0.351 175.658 176.000 0.015 0.000 0.497 38 Q CA 0.617 56.428 55.803 0.014 0.000 1.066 38 Q CB -2.137 26.608 28.738 0.013 0.000 1.421 38 Q HN 1.069 nan 8.270 nan 0.000 0.321 39 E N 0.162 120.371 120.200 0.016 0.000 2.971 39 E HA -0.335 4.017 4.350 0.003 0.000 0.271 39 E C 0.855 177.467 176.600 0.019 0.000 1.053 39 E CA 1.383 57.792 56.400 0.016 0.000 0.817 39 E CB -0.697 29.010 29.700 0.011 0.000 1.410 39 E HN 0.685 nan 8.360 nan 0.000 0.445 40 Q N 0.984 120.797 119.800 0.022 0.000 2.230 40 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 40 Q C 1.863 177.883 176.000 0.033 0.000 0.963 40 Q CA 1.353 57.171 55.803 0.025 0.000 0.866 40 Q CB 0.193 28.945 28.738 0.024 0.000 0.931 40 Q HN 0.247 nan 8.270 nan 0.000 0.452 41 K N 0.294 120.716 120.400 0.036 0.000 2.015 41 K HA -0.265 4.057 4.320 0.003 0.000 0.216 41 K C 2.201 178.830 176.600 0.048 0.000 1.052 41 K CA 1.898 58.214 56.287 0.049 0.000 0.937 41 K CB -0.243 32.282 32.500 0.043 0.000 0.719 41 K HN 0.195 nan 8.250 nan 0.000 0.446 42 R N 0.709 121.226 120.500 0.028 0.000 2.117 42 R HA -0.155 4.186 4.340 0.003 0.000 0.243 42 R C 1.962 178.276 176.300 0.023 0.000 1.143 42 R CA 1.725 57.834 56.100 0.014 0.000 0.968 42 R CB -0.075 30.228 30.300 0.005 0.000 0.863 42 R HN 0.268 nan 8.270 nan 0.000 0.444 43 N N 0.497 119.215 118.700 0.029 0.000 2.106 43 N HA -0.216 4.526 4.740 0.003 0.000 0.188 43 N C 1.795 177.335 175.510 0.050 0.000 1.029 43 N CA 1.605 54.675 53.050 0.033 0.000 0.848 43 N CB -0.415 38.090 38.487 0.029 0.000 1.007 43 N HN 0.377 nan 8.380 nan 0.000 0.423 44 R N 1.328 121.866 120.500 0.063 0.000 2.091 44 R HA -0.067 4.275 4.340 0.003 0.000 0.238 44 R C 1.806 178.192 176.300 0.142 0.000 1.136 44 R CA 1.348 57.503 56.100 0.090 0.000 0.959 44 R CB -0.558 29.797 30.300 0.091 0.000 0.856 44 R HN -0.056 nan 8.270 nan 0.000 0.437 45 V N 1.701 121.698 119.914 0.139 0.000 2.295 45 V HA -0.221 3.901 4.120 0.003 0.000 0.246 45 V C 2.623 178.780 176.094 0.105 0.000 1.049 45 V CA 2.097 64.485 62.300 0.148 0.000 1.024 45 V CB -0.609 31.196 31.823 -0.029 0.000 0.648 45 V HN 0.402 nan 8.190 nan 0.000 0.447 46 R N 0.221 120.755 120.500 0.056 0.000 2.120 46 R HA -0.082 4.260 4.340 0.003 0.000 0.234 46 R C 2.400 178.742 176.300 0.069 0.000 1.123 46 R CA 1.353 57.484 56.100 0.051 0.000 0.975 46 R CB -0.908 29.412 30.300 0.032 0.000 0.866 46 R HN 0.604 nan 8.270 nan 0.000 0.446 47 G N 1.728 110.571 108.800 0.073 0.000 2.453 47 G HA2 -0.219 3.743 3.960 0.003 0.000 0.215 47 G HA3 -0.219 3.743 3.960 0.003 0.000 0.215 47 G C 1.551 176.485 174.900 0.057 0.000 1.201 47 G CA 0.470 45.606 45.100 0.059 0.000 0.784 47 G HN 0.154 nan 8.290 nan 0.000 0.545 48 I N 0.557 121.181 120.570 0.090 0.000 2.194 48 I HA -0.202 3.969 4.170 0.003 0.000 0.246 48 I C 2.746 178.875 176.117 0.022 0.000 1.093 48 I CA 0.815 62.138 61.300 0.040 0.000 1.355 48 I CB -0.268 37.833 38.000 0.167 0.000 1.046 48 I HN 0.118 nan 8.210 nan 0.000 0.413 49 L N 0.049 121.354 121.223 0.137 0.000 2.127 49 L HA -0.206 4.135 4.340 0.003 0.000 0.211 49 L C 2.704 179.650 176.870 0.127 0.000 1.089 49 L CA 1.347 56.307 54.840 0.201 0.000 0.757 49 L CB -0.528 41.660 42.059 0.215 0.000 0.899 49 L HN 0.168 nan 8.230 nan 0.000 0.434 50 R N -0.228 120.311 120.500 0.065 0.000 2.148 50 R HA -0.055 4.286 4.340 0.003 0.000 0.223 50 R C 2.223 178.513 176.300 -0.016 0.000 1.088 50 R CA 1.088 57.204 56.100 0.027 0.000 0.985 50 R CB -0.215 30.102 30.300 0.029 0.000 0.880 50 R HN 0.391 nan 8.270 nan 0.000 0.451 51 I N 0.426 120.969 120.570 -0.045 0.000 2.286 51 I HA -0.225 3.947 4.170 0.003 0.000 0.245 51 I C 2.136 178.181 176.117 -0.119 0.000 1.104 51 I CA 1.174 62.426 61.300 -0.080 0.000 1.397 51 I CB -0.170 37.763 38.000 -0.112 0.000 1.072 51 I HN 0.089 nan 8.210 nan 0.000 0.417 52 I N 0.780 121.250 120.570 -0.167 0.000 2.286 52 I HA -0.280 3.892 4.170 0.003 0.000 0.248 52 I C 2.524 178.630 176.117 -0.017 0.000 1.115 52 I CA 1.288 62.554 61.300 -0.058 0.000 1.392 52 I CB -0.342 37.724 38.000 0.110 0.000 1.065 52 I HN 0.144 nan 8.210 nan 0.000 0.418 53 K N 0.752 121.050 120.400 -0.170 0.000 2.044 53 K HA -0.174 4.148 4.320 0.003 0.000 0.210 53 K C -0.539 176.103 176.600 0.070 0.000 1.049 53 K CA 1.824 57.982 56.287 -0.215 0.000 0.927 53 K CB -1.056 31.261 32.500 -0.305 0.000 0.713 53 K HN 0.170 nan 8.250 nan 0.000 0.443 54 P HA -0.168 nan 4.420 nan 0.000 0.207 54 P C -0.520 176.764 177.300 -0.027 0.000 0.926 54 P CA 1.091 64.229 63.100 0.063 0.000 0.982 54 P CB 0.182 31.860 31.700 -0.037 0.000 0.686 55 C N -2.846 116.300 119.300 -0.256 0.000 3.142 55 C HA -0.012 4.449 4.460 0.003 0.000 0.355 55 C C 0.165 175.083 174.990 -0.120 0.000 0.970 55 C CA -0.615 58.284 59.018 -0.199 0.000 1.412 55 C CB -2.167 25.544 27.740 -0.048 0.000 1.758 55 C HN 0.483 nan 8.230 nan 0.000 0.427 56 N N 1.153 119.800 118.700 -0.089 0.000 2.362 56 N HA 0.275 5.017 4.740 0.003 0.000 0.204 56 N C -0.283 174.986 175.510 -0.403 0.000 1.166 56 N CA 0.196 53.151 53.050 -0.158 0.000 0.831 56 N CB 0.073 38.514 38.487 -0.076 0.000 1.008 56 N HN 0.841 nan 8.380 nan 0.000 0.472 57 H N -1.394 117.774 119.070 0.164 0.000 3.151 57 H HA 0.368 4.925 4.556 0.003 0.000 0.333 57 H C -1.754 173.746 175.328 0.288 0.000 1.093 57 H CA -0.848 55.366 56.048 0.277 0.000 1.342 57 H CB 1.527 31.517 29.762 0.381 0.000 1.983 57 H HN -0.187 nan 8.280 nan 0.000 0.503 58 V N 3.524 123.630 119.914 0.319 0.000 2.577 58 V HA 0.210 4.332 4.120 0.003 0.000 0.294 58 V C -1.022 175.072 176.094 0.001 0.000 1.052 58 V CA -0.529 61.865 62.300 0.156 0.000 0.891 58 V CB 1.881 33.744 31.823 0.067 0.000 1.017 58 V HN 0.479 nan 8.190 nan 0.000 0.436 59 L N 4.782 125.842 121.223 -0.270 0.000 2.275 59 L HA 0.743 5.084 4.340 0.003 0.000 0.288 59 L C 0.198 176.996 176.870 -0.121 0.000 1.046 59 L CA 0.693 55.279 54.840 -0.423 0.000 0.805 59 L CB 1.726 43.130 42.059 -1.091 0.000 1.193 59 L HN 0.689 nan 8.230 nan 0.000 0.426 60 S N 5.708 121.387 115.700 -0.034 0.000 2.449 60 S HA 0.795 5.267 4.470 0.003 0.000 0.310 60 S C -0.645 173.899 174.600 -0.094 0.000 1.096 60 S CA -0.604 57.602 58.200 0.009 0.000 1.095 60 S CB 1.463 64.766 63.200 0.173 0.000 1.007 60 S HN 0.383 nan 8.310 nan 0.000 0.474 61 L N 1.520 122.655 121.223 -0.147 0.000 2.271 61 L HA 0.807 5.149 4.340 0.003 0.000 0.265 61 L C 0.167 177.043 176.870 0.011 0.000 1.013 61 L CA -0.386 54.449 54.840 -0.008 0.000 0.820 61 L CB 1.610 43.747 42.059 0.130 0.000 1.352 61 L HN 0.649 nan 8.230 nan 0.000 0.443 62 S N 0.220 116.002 115.700 0.136 0.000 2.562 62 S HA 0.804 5.275 4.470 0.003 0.000 0.274 62 S C -1.638 173.103 174.600 0.234 0.000 1.160 62 S CA -0.528 57.706 58.200 0.056 0.000 0.933 62 S CB 1.228 64.427 63.200 -0.002 0.000 1.100 62 S HN 0.448 nan 8.310 nan 0.000 0.468 63 F N 1.177 121.121 119.950 -0.010 0.000 2.622 63 F HA 0.688 5.217 4.527 0.003 0.000 0.318 63 F C -3.135 172.694 175.800 0.049 0.000 1.135 63 F CA -1.942 56.066 58.000 0.012 0.000 1.015 63 F CB 1.038 40.053 39.000 0.026 0.000 1.275 63 F HN 0.279 nan 8.300 nan 0.000 0.457 64 P HA 0.351 nan 4.420 nan 0.000 0.272 64 P C -0.963 176.541 177.300 0.341 0.000 1.230 64 P CA -0.173 63.052 63.100 0.208 0.000 0.788 64 P CB 2.637 34.436 31.700 0.165 0.000 0.949 65 I N 0.678 121.454 120.570 0.343 0.000 2.752 65 I HA 0.362 4.534 4.170 0.003 0.000 0.295 65 I C -1.022 175.093 176.117 -0.003 0.000 1.219 65 I CA -1.371 60.039 61.300 0.184 0.000 1.030 65 I CB 2.690 40.720 38.000 0.050 0.000 1.259 65 I HN 0.268 nan 8.210 nan 0.000 0.423 66 R N 6.919 127.235 120.500 -0.305 0.000 2.202 66 R HA 0.452 4.794 4.340 0.003 0.000 0.334 66 R C -0.467 175.655 176.300 -0.297 0.000 1.036 66 R CA -0.338 55.384 56.100 -0.630 0.000 0.878 66 R CB 0.682 30.468 30.300 -0.858 0.000 1.067 66 R HN 0.527 nan 8.270 nan 0.000 0.457 67 R N 2.574 122.938 120.500 -0.227 0.000 2.896 67 R HA 0.051 4.393 4.340 0.003 0.000 0.283 67 R C -0.160 176.057 176.300 -0.139 0.000 1.201 67 R CA -0.423 55.605 56.100 -0.119 0.000 1.178 67 R CB 0.113 30.354 30.300 -0.099 0.000 1.152 67 R HN 0.650 nan 8.270 nan 0.000 0.590 68 D N 1.138 121.481 120.400 -0.095 0.000 2.494 68 D HA 0.040 4.682 4.640 0.003 0.000 0.249 68 D C -0.450 175.795 176.300 -0.092 0.000 1.223 68 D CA 0.653 54.600 54.000 -0.087 0.000 0.865 68 D CB -0.267 40.498 40.800 -0.057 0.000 0.974 68 D HN 0.384 nan 8.370 nan 0.000 0.491 69 D N -2.249 118.081 120.400 -0.116 0.000 3.709 69 D HA 0.154 4.796 4.640 0.003 0.000 0.246 69 D C 1.051 177.272 176.300 -0.131 0.000 1.445 69 D CA -0.208 53.730 54.000 -0.103 0.000 0.861 69 D CB -0.344 40.409 40.800 -0.078 0.000 1.433 69 D HN 0.124 nan 8.370 nan 0.000 0.723 70 G N 2.235 110.923 108.800 -0.188 0.000 5.218 70 G HA2 -0.449 3.513 3.960 0.003 0.000 0.342 70 G HA3 -0.449 3.513 3.960 0.003 0.000 0.342 70 G C 0.555 175.258 174.900 -0.327 0.000 1.391 70 G CA 1.359 46.307 45.100 -0.253 0.000 1.096 70 G HN 1.420 nan 8.290 nan 0.000 0.831 71 S N 0.705 116.308 115.700 -0.160 0.000 4.268 71 S HA -0.114 4.357 4.470 0.003 0.000 0.291 71 S C 0.162 174.706 174.600 -0.093 0.000 0.440 71 S CA 1.293 59.443 58.200 -0.083 0.000 1.363 71 S CB -1.122 62.041 63.200 -0.062 0.000 1.853 71 S HN 0.699 nan 8.310 nan 0.000 0.331 72 W N 2.005 123.296 121.300 -0.014 0.000 2.210 72 W HA 0.408 5.069 4.660 0.003 0.000 0.330 72 W C 0.994 177.499 176.519 -0.023 0.000 1.334 72 W CA -0.089 57.247 57.345 -0.015 0.000 1.227 72 W CB 0.457 29.909 29.460 -0.013 0.000 1.178 72 W HN 0.685 nan 8.180 nan 0.000 0.560 73 E N 2.080 122.411 120.200 0.218 0.000 2.272 73 E HA 0.402 4.753 4.350 0.003 0.000 0.269 73 E C -1.587 175.049 176.600 0.060 0.000 0.877 73 E CA -0.712 55.750 56.400 0.103 0.000 0.755 73 E CB 1.821 31.559 29.700 0.064 0.000 1.192 73 E HN 0.153 nan 8.360 nan 0.000 0.422 74 V N 5.755 125.666 119.914 -0.005 0.000 2.364 74 V HA 0.258 4.380 4.120 0.003 0.000 0.272 74 V C 0.176 176.142 176.094 -0.213 0.000 1.036 74 V CA -0.486 61.755 62.300 -0.099 0.000 0.880 74 V CB 0.483 32.267 31.823 -0.065 0.000 0.991 74 V HN 0.528 nan 8.190 nan 0.000 0.460 75 I N 2.711 123.004 120.570 -0.462 0.000 2.498 75 I HA 0.653 4.825 4.170 0.003 0.000 0.301 75 I C -0.104 175.696 176.117 -0.528 0.000 0.984 75 I CA -0.097 60.893 61.300 -0.517 0.000 1.204 75 I CB 1.392 38.995 38.000 -0.661 0.000 1.362 75 I HN 0.588 nan 8.210 nan 0.000 0.471 76 E N 3.671 123.675 120.200 -0.327 0.000 2.214 76 E HA 0.746 5.098 4.350 0.003 0.000 0.274 76 E C -0.410 176.006 176.600 -0.306 0.000 0.977 76 E CA -1.039 55.194 56.400 -0.279 0.000 0.827 76 E CB 1.858 31.440 29.700 -0.197 0.000 1.130 76 E HN 0.992 nan 8.360 nan 0.000 0.394 77 G N 1.074 109.641 108.800 -0.388 0.000 2.692 77 G HA2 0.584 4.546 3.960 0.003 0.000 0.291 77 G HA3 0.584 4.546 3.960 0.003 0.000 0.291 77 G C -1.876 172.752 174.900 -0.453 0.000 1.423 77 G CA -0.489 44.479 45.100 -0.221 0.000 0.843 77 G HN 0.386 nan 8.290 nan 0.000 0.486 78 Y N -1.135 119.373 120.300 0.347 0.000 2.670 78 Y HA 0.841 5.393 4.550 0.003 0.000 0.334 78 Y C -0.079 175.975 175.900 0.257 0.000 1.185 78 Y CA -1.204 57.022 58.100 0.210 0.000 1.053 78 Y CB 2.679 41.202 38.460 0.105 0.000 1.298 78 Y HN 0.717 nan 8.280 nan 0.000 0.459 79 R N 1.039 121.701 120.500 0.270 0.000 2.542 79 R HA 0.822 5.164 4.340 0.003 0.000 0.284 79 R C -2.075 174.359 176.300 0.223 0.000 1.167 79 R CA -0.299 55.941 56.100 0.233 0.000 1.000 79 R CB 1.177 31.582 30.300 0.177 0.000 1.229 79 R HN 0.920 nan 8.270 nan 0.000 0.416 80 A N 3.855 126.813 122.820 0.231 0.000 2.317 80 A HA 0.527 4.849 4.320 0.003 0.000 0.327 80 A C -0.896 176.836 177.584 0.247 0.000 1.178 80 A CA -0.622 51.552 52.037 0.230 0.000 0.817 80 A CB 1.227 20.306 19.000 0.131 0.000 1.189 80 A HN 0.723 nan 8.150 nan 0.000 0.489 81 Q N 1.356 121.329 119.800 0.288 0.000 2.425 81 Q HA 0.195 4.537 4.340 0.003 0.000 0.254 81 Q C 0.072 176.106 176.000 0.057 0.000 1.032 81 Q CA -0.323 55.565 55.803 0.142 0.000 0.798 81 Q CB 1.261 30.080 28.738 0.135 0.000 1.210 81 Q HN 1.008 nan 8.270 nan 0.000 0.491 82 H N 1.332 120.366 119.070 -0.060 0.000 2.363 82 H HA 0.096 4.653 4.556 0.003 0.000 0.301 82 H C 0.043 175.299 175.328 -0.120 0.000 1.074 82 H CA 1.139 57.149 56.048 -0.064 0.000 1.354 82 H CB 0.735 30.449 29.762 -0.080 0.000 1.397 82 H HN 0.374 nan 8.280 nan 0.000 0.516 83 S N -2.006 113.605 115.700 -0.149 0.000 2.607 83 S HA 0.311 4.782 4.470 0.003 0.000 0.273 83 S C -1.403 172.970 174.600 -0.379 0.000 1.148 83 S CA -0.731 57.376 58.200 -0.155 0.000 0.833 83 S CB 1.082 64.358 63.200 0.126 0.000 1.130 83 S HN 0.546 nan 8.310 nan 0.000 0.470 84 H N 0.941 120.061 119.070 0.085 0.000 2.750 84 H HA 0.235 4.793 4.556 0.003 0.000 0.239 84 H C 1.251 176.577 175.328 -0.003 0.000 1.210 84 H CA -0.336 55.738 56.048 0.043 0.000 0.936 84 H CB 0.627 30.416 29.762 0.045 0.000 2.074 84 H HN 0.435 nan 8.280 nan 0.000 0.622 85 Q N 0.865 120.691 119.800 0.043 0.000 2.297 85 Q HA 0.018 4.360 4.340 0.003 0.000 0.204 85 Q C 0.060 176.036 176.000 -0.039 0.000 0.962 85 Q CA 0.950 56.691 55.803 -0.103 0.000 0.879 85 Q CB 0.550 29.174 28.738 -0.190 0.000 0.947 85 Q HN 0.197 nan 8.270 nan 0.000 0.462 86 R N 0.069 120.583 120.500 0.023 0.000 2.750 86 R HA 0.363 4.705 4.340 0.003 0.000 0.281 86 R C 0.315 176.667 176.300 0.087 0.000 0.972 86 R CA -0.289 55.833 56.100 0.037 0.000 0.912 86 R CB 1.618 31.932 30.300 0.022 0.000 1.187 86 R HN 0.010 nan 8.270 nan 0.000 0.464 87 T N 2.437 117.052 114.554 0.102 0.000 2.688 87 T HA 0.049 4.401 4.350 0.003 0.000 0.237 87 T C -1.905 172.865 174.700 0.116 0.000 1.120 87 T CA 0.715 62.884 62.100 0.115 0.000 1.469 87 T CB -0.598 68.318 68.868 0.080 0.000 1.032 87 T HN 0.483 nan 8.240 nan 0.000 0.405 88 P HA 0.135 nan 4.420 nan 0.000 0.258 88 P C -0.451 176.800 177.300 -0.081 0.000 1.187 88 P CA -0.006 63.086 63.100 -0.014 0.000 0.767 88 P CB -0.318 31.338 31.700 -0.075 0.000 0.770 89 C N 4.803 124.051 119.300 -0.087 0.000 2.689 89 C HA 0.270 4.731 4.460 0.003 0.000 0.409 89 C C 1.002 175.864 174.990 -0.214 0.000 1.293 89 C CA 0.416 59.374 59.018 -0.100 0.000 2.136 89 C CB -0.889 26.797 27.740 -0.091 0.000 2.719 89 C HN 0.580 nan 8.230 nan 0.000 0.644 90 K N 0.618 120.910 120.400 -0.179 0.000 2.468 90 K HA 0.668 4.990 4.320 0.003 0.000 0.252 90 K C -0.583 175.962 176.600 -0.092 0.000 0.932 90 K CA -0.042 56.101 56.287 -0.240 0.000 0.794 90 K CB 1.705 33.953 32.500 -0.419 0.000 1.241 90 K HN 1.052 nan 8.250 nan 0.000 0.428 91 G N 1.032 109.790 108.800 -0.070 0.000 2.442 91 G HA2 0.450 4.411 3.960 0.003 0.000 0.296 91 G HA3 0.450 4.411 3.960 0.003 0.000 0.296 91 G C -0.756 174.142 174.900 -0.003 0.000 1.564 91 G CA -0.455 44.633 45.100 -0.019 0.000 0.828 91 G HN 0.740 nan 8.290 nan 0.000 0.571 92 G N -1.092 107.713 108.800 0.009 0.000 2.588 92 G HA2 0.580 4.542 3.960 0.003 0.000 0.278 92 G HA3 0.580 4.542 3.960 0.003 0.000 0.278 92 G C -0.311 174.615 174.900 0.043 0.000 1.307 92 G CA -0.666 44.440 45.100 0.010 0.000 1.016 92 G HN 0.737 nan 8.290 nan 0.000 0.503 93 I N -0.012 120.569 120.570 0.019 0.000 2.439 93 I HA 0.328 4.500 4.170 0.003 0.000 0.285 93 I C 0.043 176.129 176.117 -0.051 0.000 1.021 93 I CA -0.572 60.754 61.300 0.044 0.000 1.091 93 I CB 2.028 40.065 38.000 0.062 0.000 1.242 93 I HN 0.386 nan 8.210 nan 0.000 0.439 94 R N 6.182 126.709 120.500 0.045 0.000 2.215 94 R HA 0.355 4.696 4.340 0.003 0.000 0.336 94 R C -1.575 174.847 176.300 0.204 0.000 0.996 94 R CA -0.470 55.666 56.100 0.060 0.000 0.847 94 R CB 0.711 31.067 30.300 0.093 0.000 1.127 94 R HN 0.371 nan 8.270 nan 0.000 0.465 95 Y N 2.775 123.075 120.300 -0.000 0.000 2.477 95 Y HA 0.324 4.875 4.550 0.003 0.000 0.349 95 Y C 0.279 176.183 175.900 0.007 0.000 0.977 95 Y CA -0.635 57.450 58.100 -0.026 0.000 1.214 95 Y CB 1.039 39.481 38.460 -0.031 0.000 1.124 95 Y HN 0.613 nan 8.280 nan 0.000 0.521 96 S N 0.749 116.550 115.700 0.167 0.000 2.565 96 S HA 0.325 4.797 4.470 0.003 0.000 0.269 96 S C 0.484 175.140 174.600 0.094 0.000 1.153 96 S CA -0.199 58.075 58.200 0.122 0.000 0.835 96 S CB 1.096 64.367 63.200 0.118 0.000 1.122 96 S HN 0.554 nan 8.310 nan 0.000 0.462 97 T N -0.696 113.910 114.554 0.087 0.000 3.129 97 T HA 0.250 4.602 4.350 0.003 0.000 0.251 97 T C 0.017 174.764 174.700 0.078 0.000 1.117 97 T CA 0.519 62.664 62.100 0.076 0.000 1.034 97 T CB -0.374 68.537 68.868 0.072 0.000 0.968 97 T HN 0.494 nan 8.240 nan 0.000 0.526 98 D N 1.291 121.743 120.400 0.086 0.000 2.398 98 D HA 0.162 4.804 4.640 0.003 0.000 0.210 98 D C 0.793 177.146 176.300 0.090 0.000 1.094 98 D CA -0.185 53.866 54.000 0.084 0.000 0.839 98 D CB 0.626 41.477 40.800 0.086 0.000 0.963 98 D HN 0.457 nan 8.370 nan 0.000 0.506 99 V N 1.107 121.082 119.914 0.103 0.000 2.585 99 V HA 0.426 4.548 4.120 0.003 0.000 0.296 99 V C 0.045 176.167 176.094 0.048 0.000 1.035 99 V CA 0.088 62.447 62.300 0.099 0.000 1.084 99 V CB 0.821 32.740 31.823 0.159 0.000 0.953 99 V HN 0.169 nan 8.190 nan 0.000 0.483 100 S N 3.976 119.621 115.700 -0.092 0.000 2.618 100 S HA 0.500 4.972 4.470 0.003 0.000 0.277 100 S C 0.418 174.714 174.600 -0.508 0.000 1.138 100 S CA -0.136 57.903 58.200 -0.269 0.000 0.844 100 S CB 1.508 64.646 63.200 -0.104 0.000 1.127 100 S HN 0.983 nan 8.310 nan 0.000 0.474 101 V N 1.290 120.791 119.914 -0.688 0.000 2.469 101 V HA -0.140 3.982 4.120 0.003 0.000 0.251 101 V C 1.850 177.777 176.094 -0.279 0.000 1.064 101 V CA 2.445 64.410 62.300 -0.559 0.000 1.066 101 V CB -1.255 30.345 31.823 -0.373 0.000 0.667 101 V HN 0.905 nan 8.190 nan 0.000 0.461 102 D N -0.581 119.707 120.400 -0.188 0.000 2.194 102 D HA -0.116 4.525 4.640 0.003 0.000 0.204 102 D C 2.240 178.516 176.300 -0.040 0.000 0.964 102 D CA 0.908 54.851 54.000 -0.094 0.000 0.846 102 D CB -0.026 40.764 40.800 -0.016 0.000 0.962 102 D HN 0.517 nan 8.370 nan 0.000 0.490 103 E N 0.391 120.569 120.200 -0.037 0.000 2.072 103 E HA -0.139 4.213 4.350 0.003 0.000 0.191 103 E C 1.915 178.447 176.600 -0.113 0.000 0.985 103 E CA 0.681 57.074 56.400 -0.012 0.000 0.801 103 E CB 0.186 29.936 29.700 0.084 0.000 0.750 103 E HN 0.062 nan 8.360 nan 0.000 0.452 104 V N 1.230 121.093 119.914 -0.085 0.000 2.490 104 V HA -0.231 3.891 4.120 0.003 0.000 0.250 104 V C 2.137 178.213 176.094 -0.030 0.000 1.061 104 V CA 1.817 64.092 62.300 -0.041 0.000 1.064 104 V CB -0.295 31.521 31.823 -0.012 0.000 0.670 104 V HN 0.206 nan 8.190 nan 0.000 0.461 105 K N 0.016 120.391 120.400 -0.042 0.000 2.103 105 K HA -0.008 4.314 4.320 0.003 0.000 0.204 105 K C 2.282 179.010 176.600 0.213 0.000 1.052 105 K CA 1.261 57.578 56.287 0.049 0.000 0.945 105 K CB -0.359 32.040 32.500 -0.168 0.000 0.722 105 K HN 0.465 nan 8.250 nan 0.000 0.443 106 A N 1.308 124.158 122.820 0.050 0.000 1.835 106 A HA -0.155 4.166 4.320 0.003 0.000 0.215 106 A C 1.966 179.350 177.584 -0.333 0.000 1.199 106 A CA 1.224 53.122 52.037 -0.231 0.000 0.615 106 A CB -0.662 17.735 19.000 -1.005 0.000 0.838 106 A HN 0.085 nan 8.150 nan 0.000 0.444 107 L N -0.191 120.781 121.223 -0.419 0.000 2.081 107 L HA -0.213 4.129 4.340 0.003 0.000 0.212 107 L C 2.982 179.797 176.870 -0.093 0.000 1.080 107 L CA 1.976 56.693 54.840 -0.206 0.000 0.754 107 L CB -1.547 40.448 42.059 -0.106 0.000 0.893 107 L HN 0.462 nan 8.230 nan 0.000 0.433 108 A N -0.671 122.120 122.820 -0.049 0.000 1.902 108 A HA -0.208 4.114 4.320 0.003 0.000 0.217 108 A C 2.467 179.956 177.584 -0.159 0.000 1.181 108 A CA 2.076 54.102 52.037 -0.018 0.000 0.623 108 A CB -0.745 18.307 19.000 0.085 0.000 0.818 108 A HN 0.561 nan 8.150 nan 0.000 0.443 109 S N 0.461 116.020 115.700 -0.234 0.000 2.368 109 S HA -0.114 4.358 4.470 0.003 0.000 0.225 109 S C 1.861 176.150 174.600 -0.518 0.000 1.030 109 S CA 1.433 59.183 58.200 -0.749 0.000 0.999 109 S CB -0.825 62.120 63.200 -0.425 0.000 0.844 109 S HN 0.453 nan 8.310 nan 0.000 0.459 110 L N 0.508 121.658 121.223 -0.122 0.000 2.012 110 L HA -0.112 4.230 4.340 0.003 0.000 0.210 110 L C 2.952 179.782 176.870 -0.067 0.000 1.073 110 L CA 1.246 56.114 54.840 0.046 0.000 0.748 110 L CB -0.715 41.409 42.059 0.109 0.000 0.891 110 L HN 0.294 nan 8.230 nan 0.000 0.431 111 M N -0.622 118.913 119.600 -0.108 0.000 2.144 111 M HA -0.222 4.259 4.480 0.003 0.000 0.260 111 M C 2.493 178.715 176.300 -0.130 0.000 1.067 111 M CA 2.338 57.587 55.300 -0.084 0.000 1.095 111 M CB -1.418 31.146 32.600 -0.060 0.000 1.365 111 M HN 0.385 nan 8.290 nan 0.000 0.406 112 T N -0.900 113.472 114.554 -0.305 0.000 2.904 112 T HA -0.113 4.239 4.350 0.003 0.000 0.267 112 T C 1.708 176.262 174.700 -0.242 0.000 1.059 112 T CA 1.019 62.931 62.100 -0.313 0.000 1.137 112 T CB -0.171 68.448 68.868 -0.415 0.000 0.879 112 T HN 0.436 nan 8.240 nan 0.000 0.467 113 Y N 1.613 121.874 120.300 -0.065 0.000 2.243 113 Y HA 0.089 4.640 4.550 0.003 0.000 0.293 113 Y C 2.620 178.457 175.900 -0.104 0.000 1.124 113 Y CA 1.039 59.088 58.100 -0.084 0.000 1.159 113 Y CB -0.069 38.291 38.460 -0.168 0.000 1.008 113 Y HN 0.292 nan 8.280 nan 0.000 0.527 114 K N -0.217 120.206 120.400 0.038 0.000 2.097 114 K HA -0.149 4.172 4.320 0.003 0.000 0.206 114 K C 1.932 178.534 176.600 0.004 0.000 1.049 114 K CA 1.781 58.073 56.287 0.009 0.000 0.933 114 K CB -0.959 31.542 32.500 0.002 0.000 0.717 114 K HN 0.221 nan 8.250 nan 0.000 0.442 115 C N 1.018 120.315 119.300 -0.004 0.000 2.411 115 C HA 0.001 4.463 4.460 0.003 0.000 0.279 115 C C 3.013 177.985 174.990 -0.029 0.000 1.288 115 C CA 0.901 59.904 59.018 -0.025 0.000 1.764 115 C CB -1.070 26.663 27.740 -0.010 0.000 1.974 115 C HN 0.716 nan 8.230 nan 0.000 0.498 116 A N -0.197 122.634 122.820 0.018 0.000 1.898 116 A HA -0.016 4.305 4.320 0.003 0.000 0.214 116 A C 2.279 179.877 177.584 0.023 0.000 1.183 116 A CA 1.656 53.715 52.037 0.036 0.000 0.622 116 A CB -0.694 18.368 19.000 0.104 0.000 0.824 116 A HN 0.311 nan 8.150 nan 0.000 0.444 117 V N -0.690 119.238 119.914 0.024 0.000 2.233 117 V HA -0.216 3.906 4.120 0.003 0.000 0.247 117 V C 2.268 178.387 176.094 0.040 0.000 1.050 117 V CA 2.129 64.445 62.300 0.027 0.000 1.010 117 V CB -0.574 31.272 31.823 0.039 0.000 0.637 117 V HN 0.329 nan 8.190 nan 0.000 0.444 118 V N 0.524 120.462 119.914 0.040 0.000 3.636 118 V HA 0.053 4.175 4.120 0.003 0.000 0.279 118 V C 0.675 176.767 176.094 -0.003 0.000 1.263 118 V CA 0.761 63.082 62.300 0.035 0.000 1.182 118 V CB -1.271 30.564 31.823 0.021 0.000 0.955 118 V HN 0.948 nan 8.190 nan 0.000 0.443 119 D N 0.408 120.796 120.400 -0.020 0.000 2.980 119 D HA -0.184 4.458 4.640 0.003 0.000 0.218 119 D C -0.616 175.598 176.300 -0.144 0.000 1.225 119 D CA 0.794 54.763 54.000 -0.052 0.000 0.804 119 D CB -0.739 40.059 40.800 -0.002 0.000 0.906 119 D HN 0.248 nan 8.370 nan 0.000 0.396 120 V N 4.108 123.852 119.914 -0.283 0.000 2.604 120 V HA 0.544 4.666 4.120 0.003 0.000 0.305 120 V C -1.777 173.898 176.094 -0.697 0.000 1.043 120 V CA -1.199 60.701 62.300 -0.667 0.000 0.888 120 V CB 2.345 33.829 31.823 -0.565 0.000 0.995 120 V HN 0.266 nan 8.190 nan 0.000 0.429 121 P HA 0.387 nan 4.420 nan 0.000 0.225 121 P C -1.085 175.920 177.300 -0.492 0.000 1.830 121 P CA 0.104 62.848 63.100 -0.593 0.000 1.051 121 P CB -0.541 30.914 31.700 -0.407 0.000 1.929 122 F N 0.002 119.864 119.950 -0.146 0.000 2.608 122 F HA 0.522 5.050 4.527 0.003 0.000 0.309 122 F C 1.051 176.806 175.800 -0.075 0.000 1.103 122 F CA -1.283 56.660 58.000 -0.096 0.000 0.954 122 F CB 2.229 41.168 39.000 -0.102 0.000 1.267 122 F HN 0.061 nan 8.300 nan 0.000 0.444 123 G N 0.555 109.437 108.800 0.137 0.000 2.580 123 G HA2 0.501 4.463 3.960 0.003 0.000 0.278 123 G HA3 0.501 4.463 3.960 0.003 0.000 0.278 123 G C -0.211 174.694 174.900 0.009 0.000 1.212 123 G CA -0.483 44.642 45.100 0.041 0.000 0.939 123 G HN 0.868 nan 8.290 nan 0.000 0.513 124 G N -1.494 107.287 108.800 -0.032 0.000 2.448 124 G HA2 0.726 4.688 3.960 0.003 0.000 0.285 124 G HA3 0.726 4.688 3.960 0.003 0.000 0.285 124 G C -0.375 174.515 174.900 -0.016 0.000 1.176 124 G CA 0.441 45.509 45.100 -0.053 0.000 0.852 124 G HN 1.380 nan 8.290 nan 0.000 0.530 125 A N 0.791 123.606 122.820 -0.008 0.000 2.612 125 A HA 0.871 5.192 4.320 0.003 0.000 0.293 125 A C -0.935 176.674 177.584 0.042 0.000 1.075 125 A CA -0.745 51.312 52.037 0.035 0.000 0.680 125 A CB 2.354 21.367 19.000 0.022 0.000 1.279 125 A HN 0.959 nan 8.150 nan 0.000 0.411 126 K N -0.374 120.077 120.400 0.085 0.000 2.578 126 K HA 0.794 5.116 4.320 0.003 0.000 0.269 126 K C -1.439 175.250 176.600 0.149 0.000 0.941 126 K CA 0.533 56.872 56.287 0.087 0.000 0.847 126 K CB 1.985 34.516 32.500 0.052 0.000 1.397 126 K HN 1.982 nan 8.250 nan 0.000 0.422 127 A N 1.323 124.250 122.820 0.178 0.000 2.475 127 A HA 0.898 5.219 4.320 0.003 0.000 0.301 127 A C -0.804 176.931 177.584 0.251 0.000 1.059 127 A CA -0.297 51.907 52.037 0.279 0.000 0.710 127 A CB 1.821 21.056 19.000 0.393 0.000 1.288 127 A HN 0.829 nan 8.150 nan 0.000 0.408 128 G N -0.719 108.254 108.800 0.289 0.000 2.660 128 G HA2 0.603 4.564 3.960 0.003 0.000 0.294 128 G HA3 0.603 4.564 3.960 0.003 0.000 0.294 128 G C -1.796 173.165 174.900 0.101 0.000 1.369 128 G CA -0.547 44.680 45.100 0.212 0.000 0.912 128 G HN 1.131 nan 8.290 nan 0.000 0.479 129 V N 1.227 121.143 119.914 0.003 0.000 2.419 129 V HA 0.311 4.433 4.120 0.003 0.000 0.287 129 V C 0.403 176.423 176.094 -0.124 0.000 1.017 129 V CA -0.934 61.217 62.300 -0.248 0.000 0.844 129 V CB 1.551 32.997 31.823 -0.628 0.000 1.011 129 V HN 0.807 nan 8.190 nan 0.000 0.429 130 K N 6.204 126.576 120.400 -0.046 0.000 2.024 130 K HA 0.172 4.494 4.320 0.003 0.000 0.210 130 K C -0.246 176.323 176.600 -0.052 0.000 1.181 130 K CA 0.315 56.606 56.287 0.007 0.000 1.234 130 K CB -0.494 32.049 32.500 0.072 0.000 1.179 130 K HN 0.764 nan 8.250 nan 0.000 0.230 131 I N -1.791 118.740 120.570 -0.065 0.000 3.102 131 I HA 0.339 4.511 4.170 0.003 0.000 0.310 131 I C -1.398 174.750 176.117 0.051 0.000 1.246 131 I CA -1.244 60.027 61.300 -0.049 0.000 0.979 131 I CB 2.170 39.980 38.000 -0.317 0.000 1.267 131 I HN 0.066 nan 8.210 nan 0.000 0.451 132 N N 3.206 122.003 118.700 0.162 0.000 2.558 132 N HA 0.441 5.182 4.740 0.003 0.000 0.242 132 N C -2.133 173.521 175.510 0.241 0.000 0.979 132 N CA -1.871 51.281 53.050 0.170 0.000 0.931 132 N CB 1.444 40.020 38.487 0.149 0.000 1.122 132 N HN 0.390 nan 8.380 nan 0.000 0.508 133 P HA -0.215 nan 4.420 nan 0.000 0.217 133 P C 0.522 177.971 177.300 0.248 0.000 1.148 133 P CA 1.345 64.574 63.100 0.215 0.000 0.834 133 P CB 0.237 32.064 31.700 0.212 0.000 0.783 134 K N -1.124 119.387 120.400 0.185 0.000 2.281 134 K HA -0.098 4.224 4.320 0.003 0.000 0.203 134 K C 0.764 177.433 176.600 0.115 0.000 1.046 134 K CA 1.022 57.389 56.287 0.134 0.000 0.938 134 K CB -0.406 32.152 32.500 0.097 0.000 0.737 134 K HN 0.182 nan 8.250 nan 0.000 0.458 135 N N -0.333 118.455 118.700 0.147 0.000 2.276 135 N HA 0.052 4.794 4.740 0.003 0.000 0.212 135 N C -1.066 174.293 175.510 -0.252 0.000 1.127 135 N CA 0.278 53.292 53.050 -0.059 0.000 0.834 135 N CB 0.416 38.797 38.487 -0.176 0.000 1.014 135 N HN 0.079 nan 8.380 nan 0.000 0.491 136 Y N -0.407 119.900 120.300 0.011 0.000 2.492 136 Y HA 0.285 4.837 4.550 0.003 0.000 0.346 136 Y C 0.753 176.662 175.900 0.016 0.000 0.997 136 Y CA -1.466 56.634 58.100 -0.001 0.000 1.025 136 Y CB 0.933 39.386 38.460 -0.013 0.000 1.263 136 Y HN -0.158 nan 8.280 nan 0.000 0.454 137 T N -2.139 112.498 114.554 0.137 0.000 2.795 137 T HA 0.004 4.355 4.350 0.003 0.000 0.314 137 T C 0.561 175.334 174.700 0.121 0.000 1.069 137 T CA -0.368 61.789 62.100 0.094 0.000 1.071 137 T CB 0.623 69.518 68.868 0.045 0.000 0.988 137 T HN 0.559 nan 8.240 nan 0.000 0.543 138 D N 0.531 121.002 120.400 0.118 0.000 2.309 138 D HA -0.056 4.585 4.640 0.003 0.000 0.212 138 D C 1.826 178.172 176.300 0.077 0.000 0.968 138 D CA 1.282 55.383 54.000 0.169 0.000 0.882 138 D CB -0.107 40.812 40.800 0.198 0.000 0.918 138 D HN 0.945 nan 8.370 nan 0.000 0.503 139 E N -0.112 120.094 120.200 0.009 0.000 2.460 139 E HA -0.015 4.336 4.350 0.003 0.000 0.200 139 E C 1.136 177.669 176.600 -0.112 0.000 1.011 139 E CA 0.329 56.673 56.400 -0.093 0.000 0.912 139 E CB 0.116 29.780 29.700 -0.060 0.000 0.953 139 E HN -0.144 nan 8.360 nan 0.000 0.494 140 D N 0.702 121.085 120.400 -0.028 0.000 2.149 140 D HA -0.013 4.628 4.640 0.003 0.000 0.201 140 D C 1.793 178.051 176.300 -0.071 0.000 0.972 140 D CA 0.790 54.792 54.000 0.003 0.000 0.835 140 D CB 0.090 40.987 40.800 0.163 0.000 0.966 140 D HN 0.251 nan 8.370 nan 0.000 0.476 141 L N 0.618 121.800 121.223 -0.069 0.000 2.093 141 L HA -0.107 4.235 4.340 0.003 0.000 0.208 141 L C 2.422 179.107 176.870 -0.307 0.000 1.085 141 L CA 0.944 55.724 54.840 -0.100 0.000 0.755 141 L CB -0.225 41.917 42.059 0.138 0.000 0.904 141 L HN 0.014 nan 8.230 nan 0.000 0.435 142 E N 0.583 120.360 120.200 -0.704 0.000 2.051 142 E HA -0.262 4.090 4.350 0.003 0.000 0.192 142 E C 2.147 178.416 176.600 -0.553 0.000 0.991 142 E CA 1.346 56.977 56.400 -1.282 0.000 0.799 142 E CB 0.129 29.048 29.700 -1.303 0.000 0.748 142 E HN 0.327 nan 8.360 nan 0.000 0.449 143 K N 0.138 120.347 120.400 -0.318 0.000 2.044 143 K HA -0.181 4.141 4.320 0.003 0.000 0.210 143 K C 2.225 178.801 176.600 -0.040 0.000 1.049 143 K CA 1.766 57.968 56.287 -0.143 0.000 0.927 143 K CB -0.230 32.217 32.500 -0.089 0.000 0.713 143 K HN 0.226 nan 8.250 nan 0.000 0.443 144 I N 0.667 121.206 120.570 -0.053 0.000 2.113 144 I HA -0.329 3.843 4.170 0.003 0.000 0.238 144 I C 2.888 179.088 176.117 0.139 0.000 1.070 144 I CA 1.841 63.171 61.300 0.050 0.000 1.332 144 I CB -0.743 37.142 38.000 -0.193 0.000 1.044 144 I HN 0.365 nan 8.210 nan 0.000 0.402 145 T N 1.235 115.864 114.554 0.124 0.000 2.684 145 T HA -0.226 4.126 4.350 0.003 0.000 0.267 145 T C 1.946 176.801 174.700 0.259 0.000 1.036 145 T CA 1.448 63.748 62.100 0.333 0.000 1.148 145 T CB -0.458 68.776 68.868 0.611 0.000 0.863 145 T HN 0.426 nan 8.240 nan 0.000 0.436 146 R N 0.158 120.728 120.500 0.116 0.000 2.339 146 R HA 0.170 4.512 4.340 0.003 0.000 0.199 146 R C 2.319 178.637 176.300 0.031 0.000 1.018 146 R CA 0.768 56.920 56.100 0.087 0.000 1.036 146 R CB -0.307 30.015 30.300 0.036 0.000 0.899 146 R HN 0.322 nan 8.270 nan 0.000 0.473 147 R N 0.380 120.891 120.500 0.019 0.000 2.206 147 R HA 0.064 4.405 4.340 0.003 0.000 0.198 147 R C 1.435 177.529 176.300 -0.343 0.000 0.986 147 R CA 0.351 56.380 56.100 -0.118 0.000 1.029 147 R CB -0.570 29.719 30.300 -0.019 0.000 0.966 147 R HN 0.198 nan 8.270 nan 0.000 0.487 148 F N 0.724 120.480 119.950 -0.324 0.000 2.259 148 F HA 0.001 4.530 4.527 0.003 0.000 0.298 148 F C 1.500 177.204 175.800 -0.159 0.000 1.088 148 F CA 1.666 59.467 58.000 -0.331 0.000 1.358 148 F CB -0.285 38.728 39.000 0.022 0.000 1.040 148 F HN -0.015 nan 8.300 nan 0.000 0.505 149 T N 0.772 115.305 114.554 -0.035 0.000 2.737 149 T HA -0.174 4.178 4.350 0.003 0.000 0.265 149 T C 2.109 176.757 174.700 -0.086 0.000 1.038 149 T CA 1.518 63.597 62.100 -0.035 0.000 1.144 149 T CB -0.176 68.749 68.868 0.094 0.000 0.866 149 T HN 0.123 nan 8.240 nan 0.000 0.434 150 M N 1.235 120.772 119.600 -0.104 0.000 2.117 150 M HA -0.042 4.440 4.480 0.003 0.000 0.262 150 M C 2.297 178.504 176.300 -0.156 0.000 1.065 150 M CA 1.376 56.612 55.300 -0.106 0.000 1.114 150 M CB -0.998 31.539 32.600 -0.104 0.000 1.361 150 M HN 0.201 nan 8.290 nan 0.000 0.408 151 E N 0.499 120.537 120.200 -0.269 0.000 2.058 151 E HA -0.128 4.224 4.350 0.003 0.000 0.194 151 E C 2.267 178.717 176.600 -0.250 0.000 0.997 151 E CA 1.138 57.365 56.400 -0.289 0.000 0.801 151 E CB -0.623 28.814 29.700 -0.438 0.000 0.746 151 E HN 0.513 nan 8.360 nan 0.000 0.450 152 L N 0.558 121.584 121.223 -0.328 0.000 2.017 152 L HA -0.155 4.186 4.340 0.003 0.000 0.208 152 L C 2.643 179.501 176.870 -0.020 0.000 1.073 152 L CA 1.176 55.893 54.840 -0.206 0.000 0.745 152 L CB -0.722 41.169 42.059 -0.280 0.000 0.894 152 L HN 0.059 nan 8.230 nan 0.000 0.432 153 A N 0.458 123.275 122.820 -0.006 0.000 1.873 153 A HA -0.257 4.065 4.320 0.003 0.000 0.218 153 A C 2.322 179.926 177.584 0.034 0.000 1.193 153 A CA 1.986 54.066 52.037 0.070 0.000 0.629 153 A CB -0.524 18.526 19.000 0.083 0.000 0.826 153 A HN 0.330 nan 8.150 nan 0.000 0.447 154 K N -0.658 119.735 120.400 -0.013 0.000 2.113 154 K HA -0.152 4.169 4.320 0.003 0.000 0.208 154 K C 0.796 177.403 176.600 0.012 0.000 1.047 154 K CA 1.371 57.649 56.287 -0.016 0.000 0.928 154 K CB -0.127 32.349 32.500 -0.041 0.000 0.716 154 K HN 0.240 nan 8.250 nan 0.000 0.446 155 K N -0.434 119.992 120.400 0.043 0.000 2.437 155 K HA 0.108 4.429 4.320 0.003 0.000 0.205 155 K C 0.628 177.347 176.600 0.199 0.000 1.026 155 K CA 0.359 56.715 56.287 0.114 0.000 1.153 155 K CB 0.819 33.384 32.500 0.109 0.000 0.863 155 K HN 0.365 nan 8.250 nan 0.000 0.502 156 G N 1.427 110.287 108.800 0.101 0.000 2.179 156 G HA2 -0.277 3.684 3.960 0.003 0.000 0.257 156 G HA3 -0.277 3.684 3.960 0.003 0.000 0.257 156 G C 0.209 175.052 174.900 -0.095 0.000 1.010 156 G CA -0.101 44.995 45.100 -0.005 0.000 0.736 156 G HN 0.321 nan 8.290 nan 0.000 0.513 157 F N -0.020 119.884 119.950 -0.076 0.000 2.660 157 F HA 0.587 5.116 4.527 0.003 0.000 0.297 157 F C 0.982 176.735 175.800 -0.079 0.000 1.132 157 F CA -0.143 57.811 58.000 -0.077 0.000 1.372 157 F CB 0.493 39.445 39.000 -0.080 0.000 1.003 157 F HN 0.282 nan 8.300 nan 0.000 0.524 158 I N -0.244 120.337 120.570 0.019 0.000 2.731 158 I HA 0.601 4.773 4.170 0.003 0.000 0.289 158 I C -0.895 175.159 176.117 -0.104 0.000 1.399 158 I CA -0.181 61.087 61.300 -0.054 0.000 1.048 158 I CB 1.455 39.431 38.000 -0.041 0.000 1.345 158 I HN 0.063 nan 8.210 nan 0.000 0.425 159 G N 5.594 114.234 108.800 -0.266 0.000 2.384 159 G HA2 0.256 4.218 3.960 0.003 0.000 0.300 159 G HA3 0.256 4.218 3.960 0.003 0.000 0.300 159 G C -3.148 171.596 174.900 -0.260 0.000 1.582 159 G CA -0.548 44.350 45.100 -0.337 0.000 0.875 159 G HN 0.359 nan 8.290 nan 0.000 0.628 160 P HA -0.098 nan 4.420 nan 0.000 0.216 160 P C 1.836 179.099 177.300 -0.062 0.000 1.154 160 P CA 2.355 65.381 63.100 -0.123 0.000 0.865 160 P CB 0.294 31.968 31.700 -0.043 0.000 0.789 161 G N -1.743 107.037 108.800 -0.032 0.000 2.887 161 G HA2 0.050 4.012 3.960 0.003 0.000 0.211 161 G HA3 0.050 4.012 3.960 0.003 0.000 0.211 161 G C 1.249 176.133 174.900 -0.027 0.000 1.152 161 G CA 0.558 45.653 45.100 -0.008 0.000 0.769 161 G HN 0.340 nan 8.290 nan 0.000 0.541 162 V N -3.433 116.443 119.914 -0.064 0.000 2.911 162 V HA 0.387 4.508 4.120 0.003 0.000 0.237 162 V C -0.089 175.942 176.094 -0.104 0.000 1.156 162 V CA 0.603 62.855 62.300 -0.081 0.000 1.180 162 V CB 0.968 32.722 31.823 -0.115 0.000 0.932 162 V HN -0.001 nan 8.190 nan 0.000 0.483 163 D N -0.129 120.189 120.400 -0.137 0.000 2.861 163 D HA 0.420 5.061 4.640 0.003 0.000 0.216 163 D C -1.498 174.693 176.300 -0.181 0.000 1.323 163 D CA -0.082 53.830 54.000 -0.147 0.000 0.917 163 D CB 2.374 43.109 40.800 -0.108 0.000 1.582 163 D HN 0.113 nan 8.370 nan 0.000 0.576 164 V N 5.179 124.958 119.914 -0.225 0.000 2.293 164 V HA 0.408 4.530 4.120 0.003 0.000 0.275 164 V C -1.992 173.999 176.094 -0.172 0.000 1.021 164 V CA -1.434 60.727 62.300 -0.231 0.000 0.815 164 V CB 1.175 32.811 31.823 -0.312 0.000 1.025 164 V HN 0.384 nan 8.190 nan 0.000 0.448 165 P HA 0.598 nan 4.420 nan 0.000 0.282 165 P C -0.301 176.965 177.300 -0.056 0.000 1.286 165 P CA 0.036 63.108 63.100 -0.046 0.000 0.777 165 P CB 0.713 32.419 31.700 0.009 0.000 1.184 166 A N -1.640 121.160 122.820 -0.033 0.000 2.515 166 A HA 0.613 4.934 4.320 0.003 0.000 0.292 166 A C -3.007 174.550 177.584 -0.045 0.000 1.065 166 A CA -1.118 50.894 52.037 -0.041 0.000 0.641 166 A CB 0.147 19.123 19.000 -0.040 0.000 1.306 166 A HN 0.204 nan 8.150 nan 0.000 0.441 167 P HA 0.546 nan 4.420 nan 0.000 0.273 167 P C -0.259 177.005 177.300 -0.060 0.000 1.250 167 P CA -0.000 63.051 63.100 -0.081 0.000 0.793 167 P CB 0.632 32.282 31.700 -0.084 0.000 1.011 168 N N -1.665 116.993 118.700 -0.071 0.000 3.427 168 N HA 0.231 4.973 4.740 0.003 0.000 0.313 168 N C -1.202 174.286 175.510 -0.037 0.000 1.491 168 N CA -0.665 52.365 53.050 -0.033 0.000 0.870 168 N CB 0.297 38.778 38.487 -0.009 0.000 1.763 168 N HN 0.139 nan 8.380 nan 0.000 0.502 169 M N 1.651 121.253 119.600 0.003 0.000 2.487 169 M HA -0.080 4.402 4.480 0.003 0.000 0.398 169 M C 0.297 176.598 176.300 0.001 0.000 1.685 169 M CA 1.186 56.497 55.300 0.018 0.000 0.988 169 M CB -0.732 31.901 32.600 0.056 0.000 2.129 169 M HN 0.704 nan 8.290 nan 0.000 0.485 170 S N 0.110 115.806 115.700 -0.008 0.000 2.765 170 S HA -0.127 4.345 4.470 0.003 0.000 0.266 170 S C 0.368 174.919 174.600 -0.083 0.000 1.302 170 S CA 1.366 59.565 58.200 -0.003 0.000 1.274 170 S CB -0.797 62.448 63.200 0.075 0.000 1.559 170 S HN 0.974 nan 8.310 nan 0.000 0.658 171 T N -1.673 112.775 114.554 -0.177 0.000 2.905 171 T HA 0.883 5.235 4.350 0.003 0.000 0.283 171 T C 0.421 175.016 174.700 -0.175 0.000 1.031 171 T CA 0.176 62.113 62.100 -0.272 0.000 1.002 171 T CB 1.927 70.505 68.868 -0.484 0.000 1.200 171 T HN 1.205 nan 8.240 nan 0.000 0.560 172 G N -0.751 107.938 108.800 -0.186 0.000 2.435 172 G HA2 0.324 4.286 3.960 0.003 0.000 0.296 172 G HA3 0.324 4.286 3.960 0.003 0.000 0.296 172 G C 0.206 174.999 174.900 -0.178 0.000 1.240 172 G CA 0.075 45.083 45.100 -0.153 0.000 0.872 172 G HN 0.772 nan 8.290 nan 0.000 0.480 173 E N -0.413 119.693 120.200 -0.157 0.000 2.136 173 E HA -0.291 4.061 4.350 0.003 0.000 0.208 173 E C 2.362 178.813 176.600 -0.248 0.000 1.035 173 E CA 2.078 58.380 56.400 -0.162 0.000 0.838 173 E CB -0.037 29.583 29.700 -0.133 0.000 0.748 173 E HN 0.422 nan 8.360 nan 0.000 0.459 174 R N 0.084 120.379 120.500 -0.341 0.000 2.070 174 R HA -0.167 4.174 4.340 0.003 0.000 0.233 174 R C 2.234 177.952 176.300 -0.970 0.000 1.137 174 R CA 1.909 57.636 56.100 -0.622 0.000 0.945 174 R CB -0.120 29.808 30.300 -0.620 0.000 0.845 174 R HN 0.210 nan 8.270 nan 0.000 0.430 175 E N 0.391 120.180 120.200 -0.686 0.000 2.150 175 E HA -0.184 4.168 4.350 0.003 0.000 0.193 175 E C 1.986 178.508 176.600 -0.130 0.000 0.985 175 E CA 0.801 56.983 56.400 -0.363 0.000 0.814 175 E CB -0.282 29.399 29.700 -0.033 0.000 0.752 175 E HN 0.374 nan 8.360 nan 0.000 0.466 176 M N 1.143 120.649 119.600 -0.157 0.000 2.279 176 M HA -0.052 4.430 4.480 0.003 0.000 0.264 176 M C 2.321 178.599 176.300 -0.036 0.000 1.062 176 M CA 1.003 56.265 55.300 -0.063 0.000 1.099 176 M CB -1.140 31.414 32.600 -0.075 0.000 1.394 176 M HN 0.072 nan 8.290 nan 0.000 0.426 177 S N -0.601 115.020 115.700 -0.132 0.000 2.371 177 S HA -0.104 4.367 4.470 0.003 0.000 0.224 177 S C 1.668 176.322 174.600 0.089 0.000 1.029 177 S CA 0.686 58.851 58.200 -0.058 0.000 0.978 177 S CB -0.115 62.996 63.200 -0.149 0.000 0.833 177 S HN 0.497 nan 8.310 nan 0.000 0.466 178 W N 1.891 123.232 121.300 0.070 0.000 2.338 178 W HA -0.016 4.646 4.660 0.003 0.000 0.304 178 W C 2.126 178.699 176.519 0.090 0.000 1.212 178 W CA 0.191 57.585 57.345 0.080 0.000 1.264 178 W CB -1.335 28.179 29.460 0.091 0.000 1.142 178 W HN 0.354 nan 8.180 nan 0.000 0.512 179 I N 0.250 121.007 120.570 0.312 0.000 2.142 179 I HA -0.305 3.867 4.170 0.003 0.000 0.240 179 I C 2.582 178.810 176.117 0.185 0.000 1.078 179 I CA 1.720 63.154 61.300 0.225 0.000 1.343 179 I CB -1.183 36.915 38.000 0.164 0.000 1.046 179 I HN -0.156 nan 8.210 nan 0.000 0.405 180 A N 0.465 123.376 122.820 0.152 0.000 1.908 180 A HA -0.308 4.014 4.320 0.003 0.000 0.218 180 A C 1.995 179.674 177.584 0.158 0.000 1.181 180 A CA 2.415 54.539 52.037 0.145 0.000 0.627 180 A CB -0.718 18.380 19.000 0.162 0.000 0.818 180 A HN 0.483 nan 8.150 nan 0.000 0.445 181 D N -1.450 119.061 120.400 0.183 0.000 2.269 181 D HA -0.055 4.587 4.640 0.003 0.000 0.208 181 D C 1.798 178.172 176.300 0.124 0.000 0.963 181 D CA 1.623 55.723 54.000 0.165 0.000 0.864 181 D CB -0.082 40.831 40.800 0.187 0.000 0.936 181 D HN 0.346 nan 8.370 nan 0.000 0.505 182 T N -0.895 113.745 114.554 0.143 0.000 2.851 182 T HA -0.094 4.258 4.350 0.003 0.000 0.262 182 T C 1.423 176.160 174.700 0.062 0.000 1.043 182 T CA 0.849 63.007 62.100 0.096 0.000 1.140 182 T CB -0.454 68.481 68.868 0.111 0.000 0.872 182 T HN 0.235 nan 8.240 nan 0.000 0.446 183 Y N 2.218 122.519 120.300 0.002 0.000 2.060 183 Y HA -0.036 4.516 4.550 0.003 0.000 0.276 183 Y C 2.634 178.504 175.900 -0.051 0.000 1.127 183 Y CA 1.340 59.423 58.100 -0.028 0.000 1.104 183 Y CB -0.870 37.568 38.460 -0.038 0.000 0.983 183 Y HN 0.156 nan 8.280 nan 0.000 0.483 184 A N -0.793 122.041 122.820 0.023 0.000 1.986 184 A HA -0.230 4.092 4.320 0.003 0.000 0.220 184 A C 2.333 179.867 177.584 -0.084 0.000 1.171 184 A CA 2.280 54.247 52.037 -0.116 0.000 0.640 184 A CB -1.122 17.676 19.000 -0.338 0.000 0.811 184 A HN 0.536 nan 8.150 nan 0.000 0.451 185 S N -1.250 114.425 115.700 -0.041 0.000 2.436 185 S HA -0.043 4.428 4.470 0.003 0.000 0.228 185 S C 1.820 176.379 174.600 -0.069 0.000 1.014 185 S CA 1.445 59.633 58.200 -0.020 0.000 0.950 185 S CB -0.245 62.956 63.200 0.002 0.000 0.784 185 S HN 0.918 nan 8.310 nan 0.000 0.504 186 T N 0.829 115.313 114.554 -0.116 0.000 2.947 186 T HA 0.249 4.601 4.350 0.003 0.000 0.180 186 T C 1.540 176.136 174.700 -0.173 0.000 0.750 186 T CA -0.048 61.976 62.100 -0.127 0.000 1.687 186 T CB -0.925 67.871 68.868 -0.120 0.000 2.488 186 T HN 0.054 nan 8.240 nan 0.000 0.417 187 I N 2.454 122.851 120.570 -0.289 0.000 2.236 187 I HA 0.025 4.196 4.170 0.003 0.000 0.249 187 I C 2.513 178.413 176.117 -0.360 0.000 1.102 187 I CA 1.822 62.924 61.300 -0.331 0.000 1.365 187 I CB -0.919 36.799 38.000 -0.471 0.000 1.051 187 I HN 0.687 nan 8.210 nan 0.000 0.420 188 G N -1.388 107.079 108.800 -0.556 0.000 3.284 188 G HA2 -0.073 3.889 3.960 0.003 0.000 0.236 188 G HA3 -0.073 3.889 3.960 0.003 0.000 0.236 188 G C 1.348 176.174 174.900 -0.124 0.000 1.158 188 G CA -0.140 44.783 45.100 -0.295 0.000 0.774 188 G HN 0.489 nan 8.290 nan 0.000 0.545 189 H N -0.393 118.558 119.070 -0.199 0.000 2.496 189 H HA -0.156 4.401 4.556 0.003 0.000 0.296 189 H C 0.807 175.843 175.328 -0.486 0.000 1.107 189 H CA 1.296 57.159 56.048 -0.308 0.000 1.263 189 H CB 0.280 29.826 29.762 -0.360 0.000 1.369 189 H HN 0.549 nan 8.280 nan 0.000 0.541 190 Y N -0.448 119.747 120.300 -0.175 0.000 2.445 190 Y HA 0.116 4.668 4.550 0.003 0.000 0.247 190 Y C 0.450 176.300 175.900 -0.084 0.000 1.129 190 Y CA -0.447 57.551 58.100 -0.171 0.000 1.251 190 Y CB 0.694 39.106 38.460 -0.080 0.000 1.176 190 Y HN 0.043 nan 8.280 nan 0.000 0.522 191 D N 1.620 122.049 120.400 0.048 0.000 2.343 191 D HA -0.012 4.630 4.640 0.003 0.000 0.255 191 D C 1.162 177.505 176.300 0.072 0.000 1.187 191 D CA 0.293 54.341 54.000 0.079 0.000 0.875 191 D CB 0.889 41.757 40.800 0.114 0.000 1.136 191 D HN 0.358 nan 8.370 nan 0.000 0.469 192 I N 3.535 124.157 120.570 0.086 0.000 2.916 192 I HA -0.171 4.001 4.170 0.003 0.000 0.267 192 I C 0.366 176.626 176.117 0.239 0.000 1.263 192 I CA 0.727 62.097 61.300 0.117 0.000 1.471 192 I CB 0.155 38.190 38.000 0.059 0.000 1.089 192 I HN 0.234 nan 8.210 nan 0.000 0.468 193 N N 0.663 119.466 118.700 0.172 0.000 2.235 193 N HA 0.230 4.971 4.740 0.003 0.000 0.231 193 N C 1.382 176.956 175.510 0.106 0.000 1.177 193 N CA 0.605 53.741 53.050 0.143 0.000 0.874 193 N CB 0.850 39.399 38.487 0.103 0.000 1.097 193 N HN 0.273 nan 8.380 nan 0.000 0.518 194 A N 0.209 123.097 122.820 0.114 0.000 1.986 194 A HA -0.190 4.131 4.320 0.003 0.000 0.220 194 A C 1.504 179.065 177.584 -0.039 0.000 1.171 194 A CA 1.419 53.522 52.037 0.111 0.000 0.640 194 A CB -0.639 18.373 19.000 0.019 0.000 0.811 194 A HN 0.355 nan 8.150 nan 0.000 0.451 195 H N -1.322 117.800 119.070 0.088 0.000 2.551 195 H HA 0.362 4.920 4.556 0.003 0.000 0.266 195 H C 1.759 177.077 175.328 -0.016 0.000 0.977 195 H CA 0.609 56.681 56.048 0.040 0.000 1.163 195 H CB 0.153 29.934 29.762 0.032 0.000 1.381 195 H HN 0.506 nan 8.280 nan 0.000 0.581 196 A N 0.451 123.295 122.820 0.040 0.000 2.370 196 A HA 0.057 4.378 4.320 0.003 0.000 0.238 196 A C 1.762 179.297 177.584 -0.082 0.000 1.289 196 A CA 0.249 52.279 52.037 -0.010 0.000 0.885 196 A CB -1.001 17.994 19.000 -0.009 0.000 0.961 196 A HN 0.700 nan 8.150 nan 0.000 0.499 197 C N -2.329 116.878 119.300 -0.154 0.000 2.626 197 C HA 0.557 5.019 4.460 0.003 0.000 0.266 197 C C 0.531 175.372 174.990 -0.248 0.000 1.317 197 C CA -0.104 58.717 59.018 -0.329 0.000 1.716 197 C CB -1.643 25.648 27.740 -0.748 0.000 1.819 197 C HN 0.393 nan 8.230 nan 0.000 0.578 198 V N 0.743 120.578 119.914 -0.132 0.000 3.098 198 V HA 0.625 4.747 4.120 0.003 0.000 0.294 198 V C -0.346 175.719 176.094 -0.049 0.000 1.351 198 V CA 0.631 62.878 62.300 -0.089 0.000 0.999 198 V CB 2.379 34.169 31.823 -0.055 0.000 1.104 198 V HN 0.598 nan 8.190 nan 0.000 0.438 199 T N 0.981 115.507 114.554 -0.047 0.000 2.938 199 T HA 0.765 5.117 4.350 0.003 0.000 0.285 199 T C 0.858 175.540 174.700 -0.030 0.000 1.028 199 T CA 0.033 62.118 62.100 -0.025 0.000 1.005 199 T CB 1.513 70.373 68.868 -0.013 0.000 1.157 199 T HN 2.543 nan 8.240 nan 0.000 0.550 200 G N 0.560 109.343 108.800 -0.027 0.000 2.136 200 G HA2 -0.206 3.755 3.960 0.003 0.000 0.242 200 G HA3 -0.206 3.755 3.960 0.003 0.000 0.242 200 G C -0.076 174.792 174.900 -0.052 0.000 0.989 200 G CA 0.125 45.198 45.100 -0.045 0.000 0.682 200 G HN 0.892 nan 8.290 nan 0.000 0.522 201 K N 0.723 121.102 120.400 -0.034 0.000 2.237 201 K HA 0.373 4.694 4.320 0.003 0.000 0.270 201 K C -2.262 174.312 176.600 -0.043 0.000 1.015 201 K CA -1.656 54.612 56.287 -0.033 0.000 0.949 201 K CB 0.625 33.125 32.500 -0.001 0.000 0.976 201 K HN 0.031 nan 8.250 nan 0.000 0.472 202 P HA -0.076 nan 4.420 nan 0.000 0.268 202 P C 0.890 178.168 177.300 -0.037 0.000 1.208 202 P CA -0.083 62.984 63.100 -0.055 0.000 0.777 202 P CB 0.379 32.044 31.700 -0.059 0.000 0.875 203 I N 1.652 122.202 120.570 -0.034 0.000 2.194 203 I HA -0.238 3.934 4.170 0.003 0.000 0.246 203 I C 2.052 178.159 176.117 -0.017 0.000 1.093 203 I CA 2.364 63.652 61.300 -0.019 0.000 1.355 203 I CB -1.810 36.183 38.000 -0.011 0.000 1.046 203 I HN 0.403 nan 8.210 nan 0.000 0.413 204 S N 0.110 115.798 115.700 -0.020 0.000 2.474 204 S HA -0.159 4.313 4.470 0.003 0.000 0.235 204 S C 1.383 175.961 174.600 -0.036 0.000 0.997 204 S CA 0.713 58.901 58.200 -0.021 0.000 0.949 204 S CB -0.306 62.885 63.200 -0.016 0.000 0.766 204 S HN 0.594 nan 8.310 nan 0.000 0.517 205 Q N -0.025 119.751 119.800 -0.040 0.000 2.182 205 Q HA 0.492 4.834 4.340 0.003 0.000 0.305 205 Q C 0.805 176.766 176.000 -0.065 0.000 0.880 205 Q CA 0.183 55.949 55.803 -0.061 0.000 1.131 205 Q CB 0.866 29.589 28.738 -0.024 0.000 1.237 205 Q HN 0.601 nan 8.270 nan 0.000 0.447 206 G N -0.796 107.969 108.800 -0.060 0.000 2.238 206 G HA2 -0.228 3.734 3.960 0.003 0.000 0.217 206 G HA3 -0.228 3.734 3.960 0.003 0.000 0.217 206 G C 0.542 175.435 174.900 -0.012 0.000 0.996 206 G CA -0.517 44.559 45.100 -0.041 0.000 0.632 206 G HN 0.578 nan 8.290 nan 0.000 0.503 207 G N -0.101 108.692 108.800 -0.012 0.000 2.630 207 G HA2 0.423 4.385 3.960 0.003 0.000 0.236 207 G HA3 0.423 4.385 3.960 0.003 0.000 0.236 207 G C 0.062 174.969 174.900 0.011 0.000 1.248 207 G CA 0.497 45.593 45.100 -0.005 0.000 0.844 207 G HN 1.058 nan 8.290 nan 0.000 0.588 208 I N -0.392 120.193 120.570 0.025 0.000 2.648 208 I HA 0.348 4.520 4.170 0.003 0.000 0.304 208 I C 0.387 176.537 176.117 0.056 0.000 1.009 208 I CA -1.196 60.139 61.300 0.059 0.000 1.114 208 I CB 1.677 39.731 38.000 0.090 0.000 1.293 208 I HN 0.720 nan 8.210 nan 0.000 0.449 209 H N 5.910 124.982 119.070 0.003 0.000 3.125 209 H HA 0.200 4.757 4.556 0.003 0.000 0.310 209 H C 0.914 176.245 175.328 0.006 0.000 0.980 209 H CA 1.336 57.378 56.048 -0.009 0.000 1.422 209 H CB 0.366 30.099 29.762 -0.048 0.000 1.432 209 H HN 0.846 nan 8.280 nan 0.000 0.577 210 G N 4.676 113.172 108.800 -0.506 0.000 2.198 210 G HA2 -0.321 3.640 3.960 0.003 0.000 0.257 210 G HA3 -0.321 3.640 3.960 0.003 0.000 0.257 210 G C 1.399 176.271 174.900 -0.047 0.000 1.042 210 G CA 0.421 45.394 45.100 -0.210 0.000 0.791 210 G HN 0.695 nan 8.290 nan 0.000 0.502 211 R N -0.352 120.108 120.500 -0.067 0.000 2.127 211 R HA 0.184 4.526 4.340 0.003 0.000 0.217 211 R C 2.657 178.901 176.300 -0.092 0.000 1.074 211 R CA 0.937 57.012 56.100 -0.042 0.000 0.991 211 R CB -0.198 30.086 30.300 -0.027 0.000 0.895 211 R HN 0.605 nan 8.270 nan 0.000 0.450 212 I N 0.737 121.223 120.570 -0.140 0.000 2.142 212 I HA -0.258 3.914 4.170 0.003 0.000 0.240 212 I C 2.092 177.993 176.117 -0.360 0.000 1.078 212 I CA 1.786 62.971 61.300 -0.191 0.000 1.343 212 I CB -0.817 37.079 38.000 -0.174 0.000 1.046 212 I HN 0.130 nan 8.210 nan 0.000 0.405 213 S N 1.465 116.849 115.700 -0.526 0.000 2.515 213 S HA 0.070 4.541 4.470 0.003 0.000 0.231 213 S C 2.161 176.647 174.600 -0.189 0.000 0.987 213 S CA 0.551 58.253 58.200 -0.830 0.000 0.936 213 S CB -0.357 62.539 63.200 -0.506 0.000 0.766 213 S HN 0.417 nan 8.310 nan 0.000 0.528 214 A N 2.169 124.940 122.820 -0.082 0.000 1.958 214 A HA -0.152 4.170 4.320 0.003 0.000 0.221 214 A C 2.366 179.971 177.584 0.036 0.000 1.178 214 A CA 2.334 54.384 52.037 0.021 0.000 0.642 214 A CB -1.671 17.336 19.000 0.012 0.000 0.816 214 A HN 0.546 nan 8.150 nan 0.000 0.453 215 T N -0.740 113.817 114.554 0.006 0.000 2.904 215 T HA 0.067 4.418 4.350 0.003 0.000 0.267 215 T C 1.927 176.667 174.700 0.067 0.000 1.059 215 T CA 1.133 63.245 62.100 0.020 0.000 1.137 215 T CB -0.424 68.446 68.868 0.004 0.000 0.879 215 T HN 0.605 nan 8.240 nan 0.000 0.467 216 G N 1.341 110.215 108.800 0.122 0.000 2.421 216 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 216 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 216 G C 1.586 176.664 174.900 0.297 0.000 1.171 216 G CA 0.491 45.720 45.100 0.215 0.000 0.775 216 G HN 0.367 nan 8.290 nan 0.000 0.543 217 R N 0.066 120.753 120.500 0.312 0.000 2.117 217 R HA -0.083 4.259 4.340 0.003 0.000 0.243 217 R C 2.732 179.114 176.300 0.137 0.000 1.143 217 R CA 1.461 57.575 56.100 0.024 0.000 0.968 217 R CB -0.494 29.754 30.300 -0.086 0.000 0.863 217 R HN 0.371 nan 8.270 nan 0.000 0.444 218 G N -0.833 108.047 108.800 0.133 0.000 2.421 218 G HA2 -0.144 3.818 3.960 0.003 0.000 0.217 218 G HA3 -0.144 3.818 3.960 0.003 0.000 0.217 218 G C 1.334 176.238 174.900 0.006 0.000 1.143 218 G CA 0.348 45.499 45.100 0.086 0.000 0.784 218 G HN 0.188 nan 8.290 nan 0.000 0.541 219 V N 0.468 120.395 119.914 0.022 0.000 2.358 219 V HA -0.097 4.025 4.120 0.003 0.000 0.246 219 V C 2.289 178.382 176.094 -0.001 0.000 1.047 219 V CA 1.782 64.075 62.300 -0.012 0.000 1.035 219 V CB -0.526 31.306 31.823 0.015 0.000 0.658 219 V HN 0.410 nan 8.190 nan 0.000 0.452 220 F N 1.180 121.058 119.950 -0.121 0.000 2.069 220 F HA -0.228 4.301 4.527 0.003 0.000 0.298 220 F C 2.319 178.024 175.800 -0.160 0.000 1.113 220 F CA 2.333 60.195 58.000 -0.229 0.000 1.214 220 F CB -0.802 37.952 39.000 -0.411 0.000 0.978 220 F HN 0.298 nan 8.300 nan 0.000 0.474 221 H N -0.733 118.113 119.070 -0.373 0.000 2.319 221 H HA -0.046 4.512 4.556 0.003 0.000 0.299 221 H C 2.521 177.724 175.328 -0.209 0.000 1.092 221 H CA 1.358 57.167 56.048 -0.399 0.000 1.302 221 H CB -0.869 28.807 29.762 -0.143 0.000 1.373 221 H HN 0.446 nan 8.280 nan 0.000 0.497 222 G N 0.208 109.017 108.800 0.014 0.000 2.432 222 G HA2 -0.204 3.758 3.960 0.003 0.000 0.219 222 G HA3 -0.204 3.758 3.960 0.003 0.000 0.219 222 G C 1.612 176.643 174.900 0.219 0.000 1.135 222 G CA 0.963 46.147 45.100 0.140 0.000 0.767 222 G HN 0.317 nan 8.290 nan 0.000 0.550 223 I N 0.261 120.862 120.570 0.051 0.000 2.233 223 I HA -0.078 4.094 4.170 0.003 0.000 0.243 223 I C 2.602 178.755 176.117 0.060 0.000 1.093 223 I CA 1.276 62.629 61.300 0.088 0.000 1.380 223 I CB -0.227 37.839 38.000 0.110 0.000 1.067 223 I HN 0.278 nan 8.210 nan 0.000 0.413 224 E N 1.385 121.534 120.200 -0.084 0.000 2.171 224 E HA -0.262 4.090 4.350 0.003 0.000 0.197 224 E C 1.784 178.302 176.600 -0.138 0.000 0.997 224 E CA 1.271 57.541 56.400 -0.217 0.000 0.810 224 E CB -0.038 29.405 29.700 -0.429 0.000 0.738 224 E HN 0.454 nan 8.360 nan 0.000 0.467 225 N N -0.984 117.693 118.700 -0.040 0.000 2.459 225 N HA -0.091 4.651 4.740 0.003 0.000 0.181 225 N C 0.846 176.194 175.510 -0.271 0.000 1.046 225 N CA 0.864 53.842 53.050 -0.120 0.000 0.904 225 N CB 0.089 38.532 38.487 -0.074 0.000 0.964 225 N HN 0.234 nan 8.380 nan 0.000 0.444 226 F N -0.101 119.784 119.950 -0.107 0.000 2.637 226 F HA 0.309 4.837 4.527 0.003 0.000 0.284 226 F C 1.986 177.730 175.800 -0.094 0.000 1.105 226 F CA -0.354 57.576 58.000 -0.116 0.000 1.356 226 F CB 0.039 38.934 39.000 -0.174 0.000 1.096 226 F HN -0.144 nan 8.300 nan 0.000 0.616 227 I N 0.165 120.747 120.570 0.020 0.000 2.830 227 I HA -0.161 4.011 4.170 0.003 0.000 0.263 227 I C 0.932 176.958 176.117 -0.151 0.000 1.230 227 I CA 1.413 62.650 61.300 -0.104 0.000 1.480 227 I CB 0.013 37.840 38.000 -0.288 0.000 1.095 227 I HN 0.151 nan 8.210 nan 0.000 0.455 228 E N -0.272 119.840 120.200 -0.148 0.000 2.501 228 E HA 0.030 4.382 4.350 0.003 0.000 0.200 228 E C 1.191 177.750 176.600 -0.069 0.000 1.016 228 E CA -0.236 56.091 56.400 -0.123 0.000 0.921 228 E CB 0.189 29.807 29.700 -0.137 0.000 1.034 228 E HN 0.406 nan 8.360 nan 0.000 0.468 229 N N 1.368 120.047 118.700 -0.035 0.000 2.182 229 N HA -0.044 4.698 4.740 0.003 0.000 0.186 229 N C 0.197 175.709 175.510 0.004 0.000 1.036 229 N CA 1.192 54.237 53.050 -0.009 0.000 0.850 229 N CB 0.228 38.753 38.487 0.064 0.000 1.010 229 N HN 0.082 nan 8.380 nan 0.000 0.432 230 A N 0.368 123.208 122.820 0.034 0.000 1.799 230 A HA -0.067 4.255 4.320 0.003 0.000 0.229 230 A C 0.709 178.278 177.584 -0.025 0.000 1.331 230 A CA 1.150 53.192 52.037 0.008 0.000 0.677 230 A CB -1.628 17.366 19.000 -0.011 0.000 1.174 230 A HN 0.643 nan 8.150 nan 0.000 0.240 231 S N 0.454 116.130 115.700 -0.042 0.000 5.633 231 S HA -0.034 4.438 4.470 0.003 0.000 0.090 231 S C 1.058 175.551 174.600 -0.177 0.000 1.112 231 S CA 1.469 59.578 58.200 -0.151 0.000 1.357 231 S CB -0.731 62.327 63.200 -0.237 0.000 1.491 231 S HN 1.320 nan 8.310 nan 0.000 0.443 232 Y N 2.105 122.414 120.300 0.016 0.000 2.201 232 Y HA 0.349 4.900 4.550 0.003 0.000 0.292 232 Y C 2.780 178.700 175.900 0.034 0.000 1.119 232 Y CA 1.644 59.773 58.100 0.049 0.000 1.127 232 Y CB -0.279 38.255 38.460 0.124 0.000 1.019 232 Y HN 0.251 nan 8.280 nan 0.000 0.514 233 M N -0.205 119.506 119.600 0.185 0.000 2.149 233 M HA -0.228 4.254 4.480 0.003 0.000 0.261 233 M C 2.148 178.483 176.300 0.058 0.000 1.064 233 M CA 1.512 56.871 55.300 0.099 0.000 1.102 233 M CB -1.342 31.293 32.600 0.059 0.000 1.369 233 M HN 0.178 nan 8.290 nan 0.000 0.408 234 S N 0.835 116.556 115.700 0.034 0.000 2.359 234 S HA -0.098 4.374 4.470 0.003 0.000 0.224 234 S C 1.985 176.596 174.600 0.018 0.000 1.035 234 S CA 1.287 59.494 58.200 0.012 0.000 1.018 234 S CB -0.464 62.727 63.200 -0.014 0.000 0.876 234 S HN 0.477 nan 8.310 nan 0.000 0.448 235 I N 1.443 122.026 120.570 0.022 0.000 2.286 235 I HA -0.133 4.039 4.170 0.003 0.000 0.248 235 I C 1.664 177.807 176.117 0.043 0.000 1.115 235 I CA 1.100 62.417 61.300 0.029 0.000 1.392 235 I CB -0.422 37.602 38.000 0.040 0.000 1.065 235 I HN 0.211 nan 8.210 nan 0.000 0.418 236 L N 1.033 122.291 121.223 0.058 0.000 2.650 236 L HA 0.091 4.433 4.340 0.003 0.000 0.235 236 L C 1.427 178.322 176.870 0.041 0.000 1.149 236 L CA 0.355 55.227 54.840 0.052 0.000 0.887 236 L CB -0.841 41.254 42.059 0.059 0.000 1.021 236 L HN 0.525 nan 8.230 nan 0.000 0.441 237 G N 0.794 109.615 108.800 0.035 0.000 2.283 237 G HA2 -0.317 3.645 3.960 0.003 0.000 0.280 237 G HA3 -0.317 3.645 3.960 0.003 0.000 0.280 237 G C 0.139 175.058 174.900 0.031 0.000 1.029 237 G CA 0.525 45.642 45.100 0.029 0.000 0.840 237 G HN 0.374 nan 8.290 nan 0.000 0.505 238 M N -0.075 119.545 119.600 0.033 0.000 2.724 238 M HA 0.559 5.040 4.480 0.003 0.000 0.310 238 M C 0.547 176.862 176.300 0.025 0.000 1.217 238 M CA -0.494 54.827 55.300 0.034 0.000 0.894 238 M CB 2.153 34.776 32.600 0.040 0.000 1.719 238 M HN 0.298 nan 8.290 nan 0.000 0.479 239 T N -0.883 113.686 114.554 0.024 0.000 2.799 239 T HA 0.540 4.891 4.350 0.003 0.000 0.286 239 T C -2.661 172.041 174.700 0.003 0.000 0.973 239 T CA -1.855 60.254 62.100 0.015 0.000 1.035 239 T CB 0.729 69.608 68.868 0.019 0.000 0.932 239 T HN 0.242 nan 8.240 nan 0.000 0.469 240 P HA 0.351 nan 4.420 nan 0.000 0.271 240 P C 0.917 178.172 177.300 -0.075 0.000 1.228 240 P CA 1.208 64.280 63.100 -0.047 0.000 0.797 240 P CB -0.137 31.540 31.700 -0.039 0.000 0.914 241 G N -1.017 107.679 108.800 -0.174 0.000 2.860 241 G HA2 -0.238 3.724 3.960 0.003 0.000 0.553 241 G HA3 -0.238 3.724 3.960 0.003 0.000 0.553 241 G C -0.051 174.707 174.900 -0.235 0.000 1.439 241 G CA -0.470 44.490 45.100 -0.233 0.000 0.879 241 G HN 0.276 nan 8.290 nan 0.000 0.545 242 F N 1.383 121.409 119.950 0.126 0.000 2.103 242 F HA 0.374 4.902 4.527 0.003 0.000 0.278 242 F C 3.073 178.944 175.800 0.119 0.000 1.176 242 F CA 2.237 60.320 58.000 0.139 0.000 1.116 242 F CB -1.266 37.854 39.000 0.200 0.000 1.030 242 F HN 1.423 nan 8.300 nan 0.000 0.498 243 G N 0.972 109.976 108.800 0.341 0.000 3.412 243 G HA2 -0.480 3.482 3.960 0.003 0.000 0.385 243 G HA3 -0.480 3.482 3.960 0.003 0.000 0.385 243 G C 1.063 176.053 174.900 0.151 0.000 2.040 243 G CA 1.414 46.629 45.100 0.191 0.000 2.281 243 G HN 0.587 nan 8.290 nan 0.000 0.917 244 D N 1.637 122.115 120.400 0.130 0.000 2.348 244 D HA 0.088 4.730 4.640 0.003 0.000 0.248 244 D C 0.682 177.060 176.300 0.128 0.000 1.142 244 D CA 0.675 54.738 54.000 0.104 0.000 0.904 244 D CB -0.027 40.820 40.800 0.078 0.000 0.901 244 D HN 0.473 nan 8.370 nan 0.000 0.523 245 K N 0.042 120.553 120.400 0.185 0.000 2.267 245 K HA 0.442 4.763 4.320 0.003 0.000 0.246 245 K C -0.175 176.568 176.600 0.238 0.000 0.954 245 K CA -0.740 55.677 56.287 0.217 0.000 0.824 245 K CB 2.074 34.742 32.500 0.279 0.000 1.167 245 K HN 0.036 nan 8.250 nan 0.000 0.431 246 T N -1.046 113.637 114.554 0.215 0.000 2.893 246 T HA 0.745 5.097 4.350 0.003 0.000 0.291 246 T C -0.615 174.237 174.700 0.253 0.000 1.028 246 T CA -0.883 61.315 62.100 0.163 0.000 0.995 246 T CB 0.568 69.474 68.868 0.064 0.000 1.051 246 T HN 0.510 nan 8.240 nan 0.000 0.470 247 F N -0.750 119.240 119.950 0.066 0.000 2.643 247 F HA 0.938 5.467 4.527 0.003 0.000 0.314 247 F C -0.990 174.830 175.800 0.034 0.000 1.096 247 F CA -1.717 56.315 58.000 0.053 0.000 0.953 247 F CB 1.267 40.301 39.000 0.057 0.000 1.345 247 F HN 0.895 nan 8.300 nan 0.000 0.468 248 A N 1.627 124.531 122.820 0.139 0.000 2.359 248 A HA 0.691 5.012 4.320 0.003 0.000 0.303 248 A C -1.857 175.808 177.584 0.134 0.000 1.066 248 A CA -0.850 51.200 52.037 0.022 0.000 0.730 248 A CB 1.585 20.568 19.000 -0.029 0.000 1.211 248 A HN 1.391 nan 8.150 nan 0.000 0.439 249 V N 3.329 123.317 119.914 0.124 0.000 2.384 249 V HA 0.485 4.607 4.120 0.003 0.000 0.287 249 V C -0.051 176.098 176.094 0.091 0.000 1.020 249 V CA -0.416 61.974 62.300 0.150 0.000 0.850 249 V CB 1.335 33.295 31.823 0.229 0.000 0.987 249 V HN 0.984 nan 8.190 nan 0.000 0.436 250 Q N 5.719 125.567 119.800 0.079 0.000 2.307 250 Q HA 0.592 4.934 4.340 0.003 0.000 0.259 250 Q C 0.051 176.105 176.000 0.090 0.000 0.998 250 Q CA 0.518 56.362 55.803 0.069 0.000 0.923 250 Q CB 0.851 29.624 28.738 0.059 0.000 1.196 250 Q HN 1.578 nan 8.270 nan 0.000 0.416 251 G N 3.982 112.846 108.800 0.108 0.000 3.380 251 G HA2 -0.212 3.750 3.960 0.003 0.000 0.685 251 G HA3 -0.212 3.750 3.960 0.003 0.000 0.685 251 G C -0.981 174.033 174.900 0.191 0.000 1.136 251 G CA -0.570 44.605 45.100 0.125 0.000 1.011 251 G HN 0.628 nan 8.290 nan 0.000 0.471 252 F N 3.889 123.840 119.950 0.002 0.000 2.798 252 F HA 0.515 5.044 4.527 0.003 0.000 0.291 252 F C 1.242 177.029 175.800 -0.022 0.000 1.174 252 F CA -0.310 57.676 58.000 -0.024 0.000 1.392 252 F CB -0.199 38.775 39.000 -0.043 0.000 0.966 252 F HN 0.669 nan 8.300 nan 0.000 0.509 253 G N 0.728 109.507 108.800 -0.034 0.000 2.546 253 G HA2 -0.085 3.877 3.960 0.003 0.000 0.239 253 G HA3 -0.085 3.877 3.960 0.003 0.000 0.239 253 G C 0.859 175.676 174.900 -0.138 0.000 1.476 253 G CA -0.052 44.991 45.100 -0.095 0.000 1.064 253 G HN 0.288 nan 8.290 nan 0.000 0.561 254 N N -1.351 117.314 118.700 -0.059 0.000 2.084 254 N HA -0.160 4.582 4.740 0.003 0.000 0.190 254 N C 2.362 177.916 175.510 0.075 0.000 1.030 254 N CA 1.900 54.953 53.050 0.004 0.000 0.849 254 N CB -0.111 38.374 38.487 -0.003 0.000 1.012 254 N HN 0.307 nan 8.380 nan 0.000 0.423 255 V N -1.123 118.815 119.914 0.040 0.000 2.446 255 V HA 0.191 4.313 4.120 0.003 0.000 0.244 255 V C 1.968 178.096 176.094 0.055 0.000 1.039 255 V CA 1.856 64.192 62.300 0.060 0.000 1.045 255 V CB -1.049 30.799 31.823 0.041 0.000 0.681 255 V HN 0.244 nan 8.190 nan 0.000 0.459 256 G N 1.062 109.883 108.800 0.035 0.000 2.545 256 G HA2 -0.327 3.634 3.960 0.003 0.000 0.217 256 G HA3 -0.327 3.634 3.960 0.003 0.000 0.217 256 G C 1.539 176.460 174.900 0.035 0.000 1.218 256 G CA 1.589 46.729 45.100 0.067 0.000 0.787 256 G HN 0.619 nan 8.290 nan 0.000 0.571 257 L N 0.330 121.454 121.223 -0.165 0.000 2.051 257 L HA -0.166 4.176 4.340 0.003 0.000 0.214 257 L C 2.559 179.221 176.870 -0.347 0.000 1.076 257 L CA 2.543 57.157 54.840 -0.377 0.000 0.758 257 L CB -1.083 40.448 42.059 -0.882 0.000 0.890 257 L HN 0.428 nan 8.230 nan 0.000 0.433 258 H N -1.446 117.520 119.070 -0.173 0.000 2.462 258 H HA 0.030 4.588 4.556 0.003 0.000 0.292 258 H C 2.282 177.498 175.328 -0.187 0.000 1.049 258 H CA 1.201 57.105 56.048 -0.240 0.000 1.334 258 H CB 0.009 29.669 29.762 -0.169 0.000 1.404 258 H HN 0.368 nan 8.280 nan 0.000 0.544 259 S N 0.364 116.084 115.700 0.033 0.000 2.383 259 S HA -0.167 4.305 4.470 0.003 0.000 0.227 259 S C 2.113 176.669 174.600 -0.073 0.000 1.026 259 S CA 1.258 59.467 58.200 0.014 0.000 0.981 259 S CB -0.130 63.081 63.200 0.018 0.000 0.818 259 S HN 0.490 nan 8.310 nan 0.000 0.472 260 M N 1.275 120.892 119.600 0.028 0.000 2.254 260 M HA -0.023 4.458 4.480 0.003 0.000 0.265 260 M C 2.031 178.375 176.300 0.074 0.000 1.066 260 M CA 1.295 56.712 55.300 0.195 0.000 1.123 260 M CB -0.050 32.736 32.600 0.310 0.000 1.388 260 M HN 0.087 nan 8.290 nan 0.000 0.425 261 R N -0.592 119.828 120.500 -0.134 0.000 2.062 261 R HA -0.104 4.238 4.340 0.003 0.000 0.231 261 R C 2.036 178.219 176.300 -0.194 0.000 1.136 261 R CA 2.264 58.222 56.100 -0.237 0.000 0.948 261 R CB -0.663 29.349 30.300 -0.479 0.000 0.845 261 R HN 0.500 nan 8.270 nan 0.000 0.430 262 Y N 0.893 121.104 120.300 -0.149 0.000 2.145 262 Y HA -0.235 4.317 4.550 0.003 0.000 0.286 262 Y C 2.386 177.995 175.900 -0.485 0.000 1.145 262 Y CA 0.824 58.687 58.100 -0.395 0.000 1.148 262 Y CB -0.239 37.870 38.460 -0.584 0.000 0.981 262 Y HN 0.013 nan 8.280 nan 0.000 0.507 263 L N -0.761 120.300 121.223 -0.270 0.000 2.012 263 L HA -0.309 4.033 4.340 0.003 0.000 0.210 263 L C 2.611 179.418 176.870 -0.104 0.000 1.073 263 L CA 1.611 56.200 54.840 -0.418 0.000 0.748 263 L CB -0.829 40.758 42.059 -0.787 0.000 0.891 263 L HN 0.451 nan 8.230 nan 0.000 0.431 264 H N 1.745 120.817 119.070 0.003 0.000 2.422 264 H HA -0.198 4.360 4.556 0.003 0.000 0.298 264 H C 2.197 177.573 175.328 0.080 0.000 1.098 264 H CA 1.929 58.051 56.048 0.123 0.000 1.315 264 H CB 0.162 30.000 29.762 0.126 0.000 1.382 264 H HN 0.402 nan 8.280 nan 0.000 0.523 265 R N -0.974 119.626 120.500 0.168 0.000 2.313 265 R HA 0.008 4.350 4.340 0.003 0.000 0.199 265 R C 0.043 176.378 176.300 0.059 0.000 0.958 265 R CA 0.441 56.610 56.100 0.115 0.000 1.047 265 R CB -0.202 30.199 30.300 0.169 0.000 0.955 265 R HN 0.051 nan 8.270 nan 0.000 0.481 266 F N 0.734 120.602 119.950 -0.136 0.000 2.908 266 F HA 0.448 4.976 4.527 0.003 0.000 0.328 266 F C 1.289 177.111 175.800 0.037 0.000 1.211 266 F CA -0.050 57.932 58.000 -0.030 0.000 1.291 266 F CB 1.211 40.217 39.000 0.011 0.000 0.962 266 F HN 0.326 nan 8.300 nan 0.000 0.505 267 G N 0.895 109.737 108.800 0.070 0.000 4.933 267 G HA2 -0.220 3.742 3.960 0.003 0.000 0.285 267 G HA3 -0.220 3.742 3.960 0.003 0.000 0.285 267 G C 0.647 175.604 174.900 0.094 0.000 1.596 267 G CA -0.067 45.080 45.100 0.077 0.000 1.081 267 G HN 0.902 nan 8.290 nan 0.000 0.710 268 A N 1.650 124.596 122.820 0.209 0.000 2.355 268 A HA 0.315 4.637 4.320 0.003 0.000 0.309 268 A C 0.787 178.597 177.584 0.376 0.000 0.864 268 A CA 2.271 54.482 52.037 0.291 0.000 1.274 268 A CB -0.743 18.373 19.000 0.193 0.000 0.690 268 A HN 1.779 nan 8.150 nan 0.000 0.335 269 K N 2.430 122.985 120.400 0.259 0.000 2.130 269 K HA 0.539 4.861 4.320 0.003 0.000 0.268 269 K C -0.274 176.145 176.600 -0.301 0.000 0.983 269 K CA -0.758 55.587 56.287 0.097 0.000 0.893 269 K CB 1.380 33.889 32.500 0.015 0.000 1.066 269 K HN 0.484 nan 8.250 nan 0.000 0.450 270 C N 3.481 122.465 119.300 -0.527 0.000 2.499 270 C HA 0.210 4.672 4.460 0.003 0.000 0.386 270 C C 1.193 175.886 174.990 -0.495 0.000 1.293 270 C CA -0.458 57.922 59.018 -1.064 0.000 1.884 270 C CB -0.096 27.231 27.740 -0.688 0.000 2.509 270 C HN 0.827 nan 8.230 nan 0.000 0.566 271 V N 5.008 124.661 119.914 -0.436 0.000 3.661 271 V HA 0.426 4.547 4.120 0.003 0.000 0.271 271 V C 0.865 176.923 176.094 -0.060 0.000 1.315 271 V CA 1.133 63.318 62.300 -0.192 0.000 1.072 271 V CB 0.226 32.001 31.823 -0.079 0.000 0.830 271 V HN 1.069 nan 8.190 nan 0.000 0.443 272 A N -0.810 121.935 122.820 -0.126 0.000 2.594 272 A HA 0.722 5.044 4.320 0.003 0.000 0.296 272 A C -1.718 175.788 177.584 -0.130 0.000 1.061 272 A CA -0.346 51.651 52.037 -0.066 0.000 0.689 272 A CB 1.922 20.872 19.000 -0.083 0.000 1.280 272 A HN 0.034 nan 8.150 nan 0.000 0.406 273 V N 0.897 120.736 119.914 -0.124 0.000 2.711 273 V HA 0.755 4.876 4.120 0.003 0.000 0.304 273 V C 0.487 176.534 176.094 -0.077 0.000 1.097 273 V CA 0.113 62.333 62.300 -0.134 0.000 0.906 273 V CB 1.831 33.460 31.823 -0.322 0.000 1.015 273 V HN 1.621 nan 8.190 nan 0.000 0.427 274 G N 2.830 111.623 108.800 -0.012 0.000 2.568 274 G HA2 0.883 4.845 3.960 0.003 0.000 0.313 274 G HA3 0.883 4.845 3.960 0.003 0.000 0.313 274 G C -1.055 173.886 174.900 0.068 0.000 1.227 274 G CA -0.328 44.788 45.100 0.026 0.000 0.979 274 G HN 0.619 nan 8.290 nan 0.000 0.486 275 E N -0.886 119.360 120.200 0.077 0.000 2.391 275 E HA 0.292 4.644 4.350 0.003 0.000 0.256 275 E C 0.969 177.619 176.600 0.083 0.000 0.975 275 E CA -0.726 55.731 56.400 0.096 0.000 0.881 275 E CB 1.256 31.024 29.700 0.114 0.000 1.728 275 E HN 0.291 nan 8.360 nan 0.000 0.446 276 S N 0.469 116.219 115.700 0.082 0.000 2.368 276 S HA -0.096 4.375 4.470 0.003 0.000 0.225 276 S C 0.709 175.351 174.600 0.069 0.000 1.030 276 S CA 1.206 59.449 58.200 0.073 0.000 0.999 276 S CB -0.060 63.182 63.200 0.071 0.000 0.844 276 S HN 0.352 nan 8.310 nan 0.000 0.459 277 D N 0.924 121.368 120.400 0.073 0.000 2.491 277 D HA 0.448 5.089 4.640 0.003 0.000 0.228 277 D C 0.454 176.798 176.300 0.073 0.000 1.183 277 D CA 0.217 54.258 54.000 0.068 0.000 0.827 277 D CB 0.526 41.366 40.800 0.066 0.000 0.989 277 D HN 0.420 nan 8.370 nan 0.000 0.494 278 G N -0.619 108.227 108.800 0.077 0.000 2.353 278 G HA2 0.104 4.066 3.960 0.003 0.000 0.308 278 G HA3 0.104 4.066 3.960 0.003 0.000 0.308 278 G C -0.884 174.071 174.900 0.093 0.000 1.418 278 G CA -0.769 44.383 45.100 0.086 0.000 0.966 278 G HN 0.008 nan 8.290 nan 0.000 0.638 279 S N -0.954 114.819 115.700 0.121 0.000 2.747 279 S HA 0.869 5.340 4.470 0.003 0.000 0.300 279 S C -0.136 174.547 174.600 0.138 0.000 1.121 279 S CA -0.678 57.593 58.200 0.118 0.000 0.995 279 S CB 1.866 65.162 63.200 0.160 0.000 1.113 279 S HN 0.837 nan 8.310 nan 0.000 0.547 280 I N 0.399 121.034 120.570 0.108 0.000 2.934 280 I HA 0.714 4.886 4.170 0.003 0.000 0.306 280 I C -2.153 174.095 176.117 0.218 0.000 1.110 280 I CA -0.721 60.656 61.300 0.128 0.000 1.019 280 I CB 2.140 40.140 38.000 0.000 0.000 1.227 280 I HN 0.852 nan 8.210 nan 0.000 0.434 281 W N 7.156 128.459 121.300 0.005 0.000 3.571 281 W HA 0.493 5.155 4.660 0.003 0.000 0.294 281 W C -2.291 174.224 176.519 -0.006 0.000 1.257 281 W CA -0.658 56.673 57.345 -0.022 0.000 1.206 281 W CB 1.109 30.605 29.460 0.060 0.000 1.325 281 W HN 0.432 nan 8.180 nan 0.000 0.546 282 N N 5.702 123.900 118.700 -0.835 0.000 3.127 282 N HA 0.283 5.025 4.740 0.003 0.000 0.239 282 N C -2.601 172.485 175.510 -0.706 0.000 1.200 282 N CA -1.312 51.207 53.050 -0.885 0.000 0.924 282 N CB 2.089 40.333 38.487 -0.404 0.000 1.583 282 N HN 0.074 nan 8.380 nan 0.000 0.645 283 P HA 0.011 nan 4.420 nan 0.000 0.226 283 P C -0.086 177.095 177.300 -0.198 0.000 1.146 283 P CA 0.941 63.858 63.100 -0.306 0.000 0.773 283 P CB 0.315 31.905 31.700 -0.183 0.000 0.772 284 D N -1.023 119.240 120.400 -0.229 0.000 2.328 284 D HA 0.272 4.914 4.640 0.003 0.000 0.221 284 D C 0.978 177.211 176.300 -0.112 0.000 1.072 284 D CA 0.568 54.483 54.000 -0.140 0.000 0.850 284 D CB -0.224 40.495 40.800 -0.134 0.000 0.922 284 D HN 0.037 nan 8.370 nan 0.000 0.516 285 G N 0.385 109.101 108.800 -0.141 0.000 2.692 285 G HA2 -0.174 3.788 3.960 0.003 0.000 0.686 285 G HA3 -0.174 3.788 3.960 0.003 0.000 0.686 285 G C -0.676 174.177 174.900 -0.079 0.000 1.243 285 G CA -0.866 44.173 45.100 -0.101 0.000 0.782 285 G HN 0.147 nan 8.290 nan 0.000 0.625 286 I N 0.953 121.475 120.570 -0.080 0.000 2.433 286 I HA 0.348 4.520 4.170 0.003 0.000 0.292 286 I C -0.351 175.719 176.117 -0.077 0.000 1.001 286 I CA -0.733 60.532 61.300 -0.058 0.000 1.119 286 I CB 2.053 39.959 38.000 -0.156 0.000 1.289 286 I HN 0.590 nan 8.210 nan 0.000 0.438 287 D N 8.015 128.385 120.400 -0.050 0.000 2.316 287 D HA 0.255 4.897 4.640 0.003 0.000 0.245 287 D C -1.781 174.360 176.300 -0.266 0.000 1.171 287 D CA -1.890 52.008 54.000 -0.171 0.000 0.856 287 D CB 1.613 42.392 40.800 -0.035 0.000 1.090 287 D HN 0.154 nan 8.370 nan 0.000 0.476 288 P HA -0.220 nan 4.420 nan 0.000 0.216 288 P C 1.011 178.227 177.300 -0.140 0.000 1.154 288 P CA 1.332 64.291 63.100 -0.235 0.000 0.865 288 P CB 0.248 31.774 31.700 -0.290 0.000 0.789 289 K N 0.462 120.773 120.400 -0.149 0.000 2.062 289 K HA -0.160 4.161 4.320 0.003 0.000 0.205 289 K C 2.032 178.611 176.600 -0.034 0.000 1.051 289 K CA 1.749 57.991 56.287 -0.075 0.000 0.941 289 K CB -0.745 31.723 32.500 -0.053 0.000 0.719 289 K HN 0.246 nan 8.250 nan 0.000 0.440 290 E N 0.309 120.495 120.200 -0.023 0.000 2.106 290 E HA -0.181 4.171 4.350 0.003 0.000 0.192 290 E C 2.151 178.734 176.600 -0.029 0.000 0.984 290 E CA 0.879 57.316 56.400 0.062 0.000 0.806 290 E CB -0.530 29.271 29.700 0.168 0.000 0.750 290 E HN 0.275 nan 8.360 nan 0.000 0.458 291 L N 1.285 122.314 121.223 -0.323 0.000 2.005 291 L HA -0.194 4.148 4.340 0.003 0.000 0.207 291 L C 2.817 179.581 176.870 -0.178 0.000 1.072 291 L CA 2.138 56.535 54.840 -0.738 0.000 0.744 291 L CB -0.353 41.132 42.059 -0.956 0.000 0.895 291 L HN 0.330 nan 8.230 nan 0.000 0.433 292 E N -0.032 120.220 120.200 0.087 0.000 2.049 292 E HA -0.313 4.039 4.350 0.003 0.000 0.198 292 E C 1.650 178.305 176.600 0.093 0.000 1.007 292 E CA 2.026 58.553 56.400 0.211 0.000 0.809 292 E CB -0.053 29.681 29.700 0.056 0.000 0.749 292 E HN 0.475 nan 8.360 nan 0.000 0.450 293 D N -0.248 120.181 120.400 0.048 0.000 2.190 293 D HA -0.183 4.458 4.640 0.003 0.000 0.200 293 D C 1.625 177.945 176.300 0.033 0.000 0.992 293 D CA 0.944 54.966 54.000 0.037 0.000 0.854 293 D CB -0.412 40.413 40.800 0.042 0.000 0.936 293 D HN 0.269 nan 8.370 nan 0.000 0.462 294 F N 1.620 121.505 119.950 -0.108 0.000 2.128 294 F HA -0.143 4.386 4.527 0.003 0.000 0.295 294 F C 2.240 177.912 175.800 -0.213 0.000 1.100 294 F CA 1.290 59.154 58.000 -0.227 0.000 1.260 294 F CB -0.024 38.910 39.000 -0.110 0.000 1.009 294 F HN -0.237 nan 8.300 nan 0.000 0.476 295 K N 0.797 121.308 120.400 0.185 0.000 2.009 295 K HA -0.184 4.138 4.320 0.003 0.000 0.210 295 K C 2.036 178.653 176.600 0.028 0.000 1.049 295 K CA 1.832 58.217 56.287 0.163 0.000 0.929 295 K CB -1.077 31.610 32.500 0.312 0.000 0.714 295 K HN 0.359 nan 8.250 nan 0.000 0.440 296 L N 0.684 121.917 121.223 0.017 0.000 2.349 296 L HA -0.158 4.183 4.340 0.003 0.000 0.220 296 L C 1.816 178.671 176.870 -0.025 0.000 1.130 296 L CA 1.982 56.817 54.840 -0.009 0.000 0.791 296 L CB -0.468 41.584 42.059 -0.012 0.000 0.918 296 L HN 0.545 nan 8.230 nan 0.000 0.444 297 Q N -2.153 117.596 119.800 -0.085 0.000 2.378 297 Q HA -0.021 4.321 4.340 0.003 0.000 0.229 297 Q C 1.145 177.253 176.000 0.179 0.000 0.882 297 Q CA 0.670 56.462 55.803 -0.019 0.000 0.936 297 Q CB 0.322 29.002 28.738 -0.097 0.000 1.092 297 Q HN 0.442 nan 8.270 nan 0.000 0.535 298 H N -1.630 117.260 119.070 -0.301 0.000 2.893 298 H HA 0.440 4.998 4.556 0.003 0.000 0.270 298 H C 0.806 176.057 175.328 -0.128 0.000 1.095 298 H CA 0.128 55.998 56.048 -0.298 0.000 1.186 298 H CB 0.996 30.380 29.762 -0.630 0.000 1.562 298 H HN 0.257 nan 8.280 nan 0.000 0.536 299 G N 0.998 109.828 108.800 0.050 0.000 2.179 299 G HA2 -0.267 3.694 3.960 0.003 0.000 0.257 299 G HA3 -0.267 3.694 3.960 0.003 0.000 0.257 299 G C 0.395 175.358 174.900 0.105 0.000 1.010 299 G CA 1.109 46.249 45.100 0.066 0.000 0.736 299 G HN 0.702 nan 8.290 nan 0.000 0.513 300 T N -1.936 112.707 114.554 0.149 0.000 2.775 300 T HA 0.504 4.855 4.350 0.003 0.000 0.320 300 T C 1.180 176.091 174.700 0.351 0.000 1.597 300 T CA 0.079 62.307 62.100 0.213 0.000 1.022 300 T CB 0.818 69.806 68.868 0.201 0.000 1.485 300 T HN 0.950 nan 8.240 nan 0.000 0.494 301 I N 0.427 121.159 120.570 0.270 0.000 3.708 301 I HA 0.489 4.661 4.170 0.003 0.000 0.302 301 I C 0.430 176.650 176.117 0.171 0.000 1.255 301 I CA -0.153 61.253 61.300 0.175 0.000 1.362 301 I CB 0.057 38.013 38.000 -0.073 0.000 1.100 301 I HN 0.344 nan 8.210 nan 0.000 0.434 302 L N 4.088 125.436 121.223 0.208 0.000 2.562 302 L HA 0.202 4.543 4.340 0.003 0.000 0.271 302 L C 1.143 178.164 176.870 0.251 0.000 1.167 302 L CA 1.176 56.123 54.840 0.177 0.000 0.917 302 L CB 0.019 42.171 42.059 0.154 0.000 1.187 302 L HN 0.683 nan 8.230 nan 0.000 0.482 303 G N 3.301 112.191 108.800 0.150 0.000 2.148 303 G HA2 -0.283 3.679 3.960 0.003 0.000 0.203 303 G HA3 -0.283 3.679 3.960 0.003 0.000 0.203 303 G C -0.061 174.809 174.900 -0.051 0.000 0.993 303 G CA -0.640 44.559 45.100 0.164 0.000 0.661 303 G HN 0.492 nan 8.290 nan 0.000 0.518 304 F N 3.937 123.533 119.950 -0.589 0.000 2.571 304 F HA 0.468 4.996 4.527 0.003 0.000 0.384 304 F C -1.117 174.406 175.800 -0.461 0.000 1.058 304 F CA -2.219 55.150 58.000 -1.052 0.000 1.200 304 F CB 0.753 39.270 39.000 -0.804 0.000 1.077 304 F HN 0.012 nan 8.300 nan 0.000 0.558 305 P HA 0.068 nan 4.420 nan 0.000 0.232 305 P C -0.649 176.187 177.300 -0.773 0.000 1.738 305 P CA 0.246 63.030 63.100 -0.526 0.000 0.948 305 P CB 0.152 31.674 31.700 -0.297 0.000 1.943 306 K N -0.044 119.827 120.400 -0.881 0.000 2.664 306 K HA 0.470 4.792 4.320 0.003 0.000 0.151 306 K C -1.065 175.315 176.600 -0.368 0.000 1.259 306 K CA 0.028 55.879 56.287 -0.728 0.000 1.140 306 K CB 0.507 32.312 32.500 -1.158 0.000 1.054 306 K HN 0.222 nan 8.250 nan 0.000 0.463 307 A N 0.859 123.538 122.820 -0.234 0.000 2.530 307 A HA 0.457 4.779 4.320 0.003 0.000 0.297 307 A C -1.439 176.139 177.584 -0.010 0.000 1.059 307 A CA -0.890 51.091 52.037 -0.093 0.000 0.782 307 A CB 0.786 19.806 19.000 0.034 0.000 1.301 307 A HN 0.089 nan 8.150 nan 0.000 0.394 308 K N 1.808 122.229 120.400 0.035 0.000 2.448 308 K HA 0.214 4.535 4.320 0.003 0.000 0.278 308 K C -0.062 176.682 176.600 0.240 0.000 1.009 308 K CA 0.274 56.653 56.287 0.153 0.000 0.995 308 K CB 0.494 33.158 32.500 0.274 0.000 0.917 308 K HN 0.589 nan 8.250 nan 0.000 0.481 309 I N 4.964 125.634 120.570 0.165 0.000 2.755 309 I HA -0.117 4.055 4.170 0.003 0.000 0.303 309 I C 0.319 176.559 176.117 0.206 0.000 1.168 309 I CA 0.041 61.441 61.300 0.166 0.000 1.588 309 I CB -0.799 37.263 38.000 0.104 0.000 1.509 309 I HN 0.526 nan 8.210 nan 0.000 0.734 310 Y N 6.643 127.033 120.300 0.149 0.000 2.550 310 Y HA 0.052 4.604 4.550 0.003 0.000 0.343 310 Y C 0.223 176.123 175.900 0.001 0.000 1.245 310 Y CA 0.232 58.364 58.100 0.054 0.000 1.462 310 Y CB 0.591 39.062 38.460 0.018 0.000 1.340 310 Y HN 0.465 nan 8.280 nan 0.000 0.604 311 E N 2.512 122.504 120.200 -0.346 0.000 2.565 311 E HA 0.408 4.760 4.350 0.003 0.000 0.343 311 E C -0.425 175.935 176.600 -0.400 0.000 0.968 311 E CA 0.408 56.714 56.400 -0.157 0.000 0.773 311 E CB 0.703 30.359 29.700 -0.072 0.000 1.513 311 E HN 0.767 nan 8.360 nan 0.000 0.384 312 G N 2.160 110.820 108.800 -0.233 0.000 5.181 312 G HA2 0.302 4.264 3.960 0.003 0.000 0.208 312 G HA3 0.302 4.264 3.960 0.003 0.000 0.208 312 G C -0.578 174.429 174.900 0.179 0.000 0.786 312 G CA 0.101 45.104 45.100 -0.163 0.000 0.803 312 G HN 1.216 nan 8.290 nan 0.000 0.404 313 S N -1.001 114.851 115.700 0.254 0.000 3.131 313 S HA -0.210 4.262 4.470 0.003 0.000 0.767 313 S C 0.960 175.658 174.600 0.163 0.000 0.744 313 S CA 0.528 58.836 58.200 0.181 0.000 1.466 313 S CB -1.604 61.655 63.200 0.098 0.000 1.035 313 S HN 1.549 nan 8.310 nan 0.000 0.730 314 I N 4.837 125.436 120.570 0.047 0.000 2.423 314 I HA -0.130 4.042 4.170 0.003 0.000 0.254 314 I C 2.089 178.162 176.117 -0.073 0.000 1.151 314 I CA 1.858 63.075 61.300 -0.138 0.000 1.421 314 I CB -0.119 37.829 38.000 -0.086 0.000 1.079 314 I HN 0.835 nan 8.210 nan 0.000 0.431 315 L N 0.018 121.246 121.223 0.008 0.000 2.265 315 L HA -0.156 4.186 4.340 0.003 0.000 0.215 315 L C 1.563 178.456 176.870 0.039 0.000 1.117 315 L CA 1.173 56.033 54.840 0.034 0.000 0.782 315 L CB -0.456 41.640 42.059 0.062 0.000 0.914 315 L HN 0.311 nan 8.230 nan 0.000 0.441 316 E N -1.129 119.091 120.200 0.034 0.000 2.501 316 E HA 0.095 4.447 4.350 0.003 0.000 0.200 316 E C 0.289 176.897 176.600 0.014 0.000 1.016 316 E CA -0.340 56.087 56.400 0.046 0.000 0.921 316 E CB 0.934 30.675 29.700 0.069 0.000 1.034 316 E HN 0.056 nan 8.360 nan 0.000 0.468 317 V N 1.758 121.623 119.914 -0.083 0.000 3.237 317 V HA -0.069 4.052 4.120 0.003 0.000 0.305 317 V C -0.054 176.009 176.094 -0.052 0.000 1.096 317 V CA 0.316 62.509 62.300 -0.177 0.000 1.130 317 V CB 1.200 32.794 31.823 -0.381 0.000 1.048 317 V HN 0.233 nan 8.190 nan 0.000 0.484 318 D N 2.977 123.363 120.400 -0.024 0.000 2.274 318 D HA 0.561 5.203 4.640 0.003 0.000 0.239 318 D C -0.499 175.834 176.300 0.056 0.000 1.104 318 D CA -0.212 53.808 54.000 0.034 0.000 0.840 318 D CB 0.641 41.476 40.800 0.058 0.000 1.100 318 D HN 0.880 nan 8.370 nan 0.000 0.477 319 C N 1.991 121.325 119.300 0.056 0.000 3.259 319 C HA 0.434 4.895 4.460 0.003 0.000 0.344 319 C C 0.545 175.585 174.990 0.082 0.000 1.401 319 C CA -0.722 58.340 59.018 0.073 0.000 1.219 319 C CB 1.106 28.885 27.740 0.064 0.000 1.521 319 C HN 0.589 nan 8.230 nan 0.000 0.455 320 D N 0.537 121.004 120.400 0.112 0.000 2.149 320 D HA 0.161 4.802 4.640 0.003 0.000 0.206 320 D C 0.332 176.694 176.300 0.103 0.000 0.967 320 D CA 1.564 55.629 54.000 0.108 0.000 0.848 320 D CB 0.217 41.098 40.800 0.135 0.000 0.998 320 D HN 0.626 nan 8.370 nan 0.000 0.474 321 I N 1.201 121.863 120.570 0.154 0.000 2.433 321 I HA 0.234 4.406 4.170 0.003 0.000 0.292 321 I C -0.837 175.365 176.117 0.143 0.000 1.001 321 I CA -0.950 60.430 61.300 0.134 0.000 1.119 321 I CB 2.510 40.611 38.000 0.169 0.000 1.289 321 I HN -0.195 nan 8.210 nan 0.000 0.438 322 L N 7.944 129.206 121.223 0.065 0.000 2.305 322 L HA 0.577 4.919 4.340 0.003 0.000 0.284 322 L C -0.810 176.088 176.870 0.046 0.000 1.013 322 L CA -0.036 54.839 54.840 0.059 0.000 0.819 322 L CB 1.029 43.094 42.059 0.011 0.000 1.227 322 L HN 0.452 nan 8.230 nan 0.000 0.417 323 I N 7.436 128.059 120.570 0.088 0.000 2.361 323 I HA 0.310 4.481 4.170 0.003 0.000 0.282 323 I C -2.134 174.020 176.117 0.062 0.000 1.075 323 I CA -1.683 59.657 61.300 0.066 0.000 1.205 323 I CB 0.812 38.866 38.000 0.089 0.000 1.406 323 I HN 0.458 nan 8.210 nan 0.000 0.481 324 P HA 0.094 nan 4.420 nan 0.000 0.270 324 P C -0.098 177.234 177.300 0.053 0.000 1.242 324 P CA 0.117 63.248 63.100 0.051 0.000 0.768 324 P CB 0.934 32.663 31.700 0.047 0.000 0.820 325 A N 3.093 125.951 122.820 0.063 0.000 2.806 325 A HA 0.656 4.977 4.320 0.003 0.000 0.266 325 A C 0.518 178.141 177.584 0.065 0.000 0.926 325 A CA 0.301 52.376 52.037 0.063 0.000 1.068 325 A CB -0.058 18.983 19.000 0.068 0.000 1.189 325 A HN 0.460 nan 8.150 nan 0.000 0.481 326 A N -0.438 122.421 122.820 0.066 0.000 2.218 326 A HA 0.817 5.139 4.320 0.003 0.000 0.198 326 A C 0.703 178.330 177.584 0.070 0.000 1.857 326 A CA 0.619 52.696 52.037 0.067 0.000 1.620 326 A CB -0.183 18.858 19.000 0.068 0.000 1.424 326 A HN 0.475 nan 8.150 nan 0.000 0.562 327 S N 0.863 116.603 115.700 0.066 0.000 2.738 327 S HA 0.459 4.931 4.470 0.003 0.000 0.284 327 S C -0.167 174.459 174.600 0.044 0.000 1.146 327 S CA -0.546 57.694 58.200 0.068 0.000 0.997 327 S CB 0.606 63.843 63.200 0.060 0.000 1.081 327 S HN 0.694 nan 8.310 nan 0.000 0.553 328 E N 0.470 120.681 120.200 0.017 0.000 2.351 328 E HA 0.163 4.515 4.350 0.003 0.000 0.255 328 E C -0.930 175.584 176.600 -0.143 0.000 1.188 328 E CA -0.655 55.676 56.400 -0.115 0.000 0.940 328 E CB 0.069 29.537 29.700 -0.386 0.000 1.094 328 E HN 0.556 nan 8.360 nan 0.000 0.474 329 K N 0.282 120.554 120.400 -0.213 0.000 3.356 329 K HA -0.265 4.057 4.320 0.003 0.000 0.270 329 K C 0.547 177.118 176.600 -0.049 0.000 0.901 329 K CA 0.809 57.014 56.287 -0.136 0.000 0.688 329 K CB -1.135 31.256 32.500 -0.180 0.000 1.460 329 K HN 0.491 nan 8.250 nan 0.000 0.458 330 Q N 0.148 119.943 119.800 -0.008 0.000 2.373 330 Q HA 0.135 4.477 4.340 0.003 0.000 0.210 330 Q C -0.160 175.867 176.000 0.045 0.000 0.913 330 Q CA 0.563 56.380 55.803 0.023 0.000 0.911 330 Q CB 0.568 29.329 28.738 0.038 0.000 1.040 330 Q HN 0.360 nan 8.270 nan 0.000 0.521 331 L N 1.929 123.193 121.223 0.068 0.000 2.321 331 L HA 0.359 4.701 4.340 0.003 0.000 0.272 331 L C 0.005 176.889 176.870 0.023 0.000 1.050 331 L CA -0.071 54.830 54.840 0.102 0.000 0.893 331 L CB 0.273 42.489 42.059 0.262 0.000 1.272 331 L HN 0.167 nan 8.230 nan 0.000 0.435 332 T N -1.573 112.971 114.554 -0.017 0.000 2.852 332 T HA 0.256 4.608 4.350 0.003 0.000 0.281 332 T C 1.265 175.903 174.700 -0.102 0.000 0.993 332 T CA -0.491 61.577 62.100 -0.052 0.000 0.933 332 T CB 1.367 70.213 68.868 -0.036 0.000 1.187 332 T HN 0.421 nan 8.240 nan 0.000 0.559 333 K N 0.177 120.520 120.400 -0.094 0.000 2.026 333 K HA -0.134 4.188 4.320 0.003 0.000 0.208 333 K C 2.309 178.853 176.600 -0.093 0.000 1.048 333 K CA 1.828 58.049 56.287 -0.110 0.000 0.929 333 K CB -0.751 31.703 32.500 -0.077 0.000 0.713 333 K HN 0.664 nan 8.250 nan 0.000 0.439 334 S N 1.201 116.865 115.700 -0.060 0.000 2.399 334 S HA -0.136 4.336 4.470 0.003 0.000 0.231 334 S C 1.703 176.281 174.600 -0.037 0.000 1.022 334 S CA 1.398 59.574 58.200 -0.041 0.000 0.983 334 S CB -0.403 62.782 63.200 -0.026 0.000 0.803 334 S HN 0.371 nan 8.310 nan 0.000 0.480 335 N N 1.730 120.406 118.700 -0.040 0.000 2.251 335 N HA 0.175 4.916 4.740 0.003 0.000 0.181 335 N C 1.835 177.329 175.510 -0.027 0.000 1.019 335 N CA 1.104 54.145 53.050 -0.016 0.000 0.862 335 N CB -0.706 37.785 38.487 0.007 0.000 0.992 335 N HN 0.338 nan 8.380 nan 0.000 0.429 336 A N 1.426 124.167 122.820 -0.133 0.000 1.896 336 A HA -0.131 4.190 4.320 0.003 0.000 0.220 336 A C -1.039 176.498 177.584 -0.079 0.000 1.206 336 A CA 1.384 53.254 52.037 -0.279 0.000 0.647 336 A CB -1.861 16.795 19.000 -0.574 0.000 0.828 336 A HN 0.302 nan 8.150 nan 0.000 0.455 337 P HA 0.078 nan 4.420 nan 0.000 0.235 337 P C -0.120 177.198 177.300 0.030 0.000 1.670 337 P CA 0.751 63.848 63.100 -0.005 0.000 1.017 337 P CB -0.597 31.091 31.700 -0.020 0.000 1.945 338 R N -2.103 118.439 120.500 0.070 0.000 2.642 338 R HA -0.036 4.305 4.340 0.003 0.000 0.031 338 R C 0.392 176.750 176.300 0.097 0.000 0.499 338 R CA 0.092 56.236 56.100 0.072 0.000 0.754 338 R CB -1.989 28.338 30.300 0.045 0.000 0.787 338 R HN 0.092 nan 8.270 nan 0.000 0.609 339 V N -0.993 119.016 119.914 0.157 0.000 3.078 339 V HA 0.087 4.209 4.120 0.003 0.000 0.265 339 V C 1.119 177.262 176.094 0.082 0.000 1.122 339 V CA 1.507 63.895 62.300 0.146 0.000 1.141 339 V CB -0.476 31.478 31.823 0.218 0.000 0.735 339 V HN 0.468 nan 8.190 nan 0.000 0.498 340 K N -0.874 119.573 120.400 0.078 0.000 3.363 340 K HA -0.188 4.134 4.320 0.003 0.000 0.313 340 K C 0.267 176.894 176.600 0.045 0.000 1.259 340 K CA 1.234 57.554 56.287 0.055 0.000 0.942 340 K CB -2.054 30.472 32.500 0.043 0.000 1.229 340 K HN 1.176 nan 8.250 nan 0.000 0.440 341 A N -0.288 122.553 122.820 0.035 0.000 2.350 341 A HA 0.690 5.011 4.320 0.003 0.000 0.318 341 A C 0.480 178.059 177.584 -0.008 0.000 1.132 341 A CA -0.660 51.385 52.037 0.013 0.000 0.811 341 A CB 1.048 20.044 19.000 -0.007 0.000 1.313 341 A HN -0.039 nan 8.150 nan 0.000 0.454 342 K N -0.103 120.294 120.400 -0.004 0.000 2.354 342 K HA 0.378 4.700 4.320 0.003 0.000 0.194 342 K C -0.335 176.235 176.600 -0.050 0.000 1.045 342 K CA 0.853 57.133 56.287 -0.011 0.000 1.026 342 K CB 0.260 32.772 32.500 0.020 0.000 0.866 342 K HN 0.649 nan 8.250 nan 0.000 0.530 343 I N 2.037 122.571 120.570 -0.061 0.000 2.534 343 I HA 0.268 4.440 4.170 0.003 0.000 0.288 343 I C -0.758 175.283 176.117 -0.128 0.000 1.077 343 I CA -0.679 60.564 61.300 -0.096 0.000 1.051 343 I CB 2.272 40.247 38.000 -0.041 0.000 1.234 343 I HN -0.251 nan 8.210 nan 0.000 0.425 344 I N 5.542 125.983 120.570 -0.215 0.000 2.310 344 I HA 0.327 4.499 4.170 0.003 0.000 0.287 344 I C 0.580 176.608 176.117 -0.148 0.000 1.073 344 I CA -0.224 60.944 61.300 -0.220 0.000 1.216 344 I CB 1.243 39.004 38.000 -0.399 0.000 1.415 344 I HN 0.578 nan 8.210 nan 0.000 0.480 345 A N 6.344 129.114 122.820 -0.084 0.000 2.415 345 A HA 0.266 4.587 4.320 0.003 0.000 0.309 345 A C 0.510 178.063 177.584 -0.051 0.000 1.356 345 A CA -0.455 51.539 52.037 -0.072 0.000 0.998 345 A CB -0.207 18.767 19.000 -0.043 0.000 1.145 345 A HN 0.661 nan 8.150 nan 0.000 0.545 346 E N 2.666 122.830 120.200 -0.059 0.000 1.795 346 E HA 0.139 4.491 4.350 0.003 0.000 0.261 346 E C 1.382 177.973 176.600 -0.016 0.000 1.238 346 E CA 0.144 56.528 56.400 -0.027 0.000 1.001 346 E CB 0.495 30.183 29.700 -0.020 0.000 1.065 346 E HN 0.843 nan 8.360 nan 0.000 0.418 347 G N 2.998 111.798 108.800 0.000 0.000 2.454 347 G HA2 -0.101 3.860 3.960 0.003 0.000 0.214 347 G HA3 -0.101 3.860 3.960 0.003 0.000 0.214 347 G C 0.804 175.720 174.900 0.027 0.000 1.217 347 G CA 0.465 45.569 45.100 0.008 0.000 0.799 347 G HN 0.575 nan 8.290 nan 0.000 0.538 348 A N 0.031 122.879 122.820 0.045 0.000 2.475 348 A HA 0.315 4.637 4.320 0.003 0.000 0.239 348 A C 0.314 177.951 177.584 0.088 0.000 1.087 348 A CA -0.073 52.004 52.037 0.066 0.000 0.779 348 A CB 0.033 19.076 19.000 0.070 0.000 1.036 348 A HN 0.337 nan 8.150 nan 0.000 0.506 349 N N -0.066 118.711 118.700 0.128 0.000 2.455 349 N HA 0.393 5.134 4.740 0.003 0.000 0.280 349 N C 0.864 176.532 175.510 0.263 0.000 1.055 349 N CA 1.219 54.387 53.050 0.196 0.000 0.961 349 N CB 1.213 39.829 38.487 0.216 0.000 1.121 349 N HN 1.250 nan 8.380 nan 0.000 0.476 350 G N 3.672 112.646 108.800 0.289 0.000 2.283 350 G HA2 -0.194 3.768 3.960 0.003 0.000 0.280 350 G HA3 -0.194 3.768 3.960 0.003 0.000 0.280 350 G C -1.127 173.780 174.900 0.013 0.000 1.029 350 G CA -0.039 45.182 45.100 0.201 0.000 0.840 350 G HN 0.548 nan 8.290 nan 0.000 0.505 351 P HA -0.004 nan 4.420 nan 0.000 0.223 351 P C 0.914 178.252 177.300 0.063 0.000 1.151 351 P CA 2.059 65.184 63.100 0.043 0.000 0.787 351 P CB 0.194 31.930 31.700 0.061 0.000 0.788 352 T N -1.717 112.905 114.554 0.115 0.000 2.824 352 T HA 0.452 4.803 4.350 0.003 0.000 0.282 352 T C 0.104 174.921 174.700 0.194 0.000 0.993 352 T CA -0.488 61.711 62.100 0.166 0.000 0.967 352 T CB 1.411 70.453 68.868 0.289 0.000 0.960 352 T HN -0.017 nan 8.240 nan 0.000 0.441 353 T N 2.561 117.181 114.554 0.110 0.000 2.816 353 T HA 0.399 4.751 4.350 0.003 0.000 0.282 353 T C -1.718 173.072 174.700 0.150 0.000 0.993 353 T CA -1.547 60.606 62.100 0.089 0.000 0.994 353 T CB 0.332 69.186 68.868 -0.024 0.000 1.025 353 T HN 0.311 nan 8.240 nan 0.000 0.529 354 P HA -0.162 nan 4.420 nan 0.000 0.213 354 P C 2.032 179.363 177.300 0.053 0.000 1.170 354 P CA 1.125 64.305 63.100 0.133 0.000 0.902 354 P CB -0.012 31.683 31.700 -0.009 0.000 0.789 355 Q N -0.715 119.076 119.800 -0.015 0.000 2.112 355 Q HA -0.192 4.150 4.340 0.003 0.000 0.206 355 Q C 2.241 178.171 176.000 -0.116 0.000 0.987 355 Q CA 2.098 57.868 55.803 -0.055 0.000 0.858 355 Q CB -1.370 27.328 28.738 -0.067 0.000 0.905 355 Q HN 0.219 nan 8.270 nan 0.000 0.420 356 A N 1.420 124.148 122.820 -0.153 0.000 1.933 356 A HA -0.202 4.119 4.320 0.003 0.000 0.218 356 A C 1.746 179.103 177.584 -0.379 0.000 1.175 356 A CA 1.770 53.571 52.037 -0.393 0.000 0.628 356 A CB -0.365 18.460 19.000 -0.291 0.000 0.814 356 A HN 0.234 nan 8.150 nan 0.000 0.444 357 D N -0.116 120.271 120.400 -0.022 0.000 2.117 357 D HA -0.106 4.536 4.640 0.003 0.000 0.198 357 D C 1.949 178.285 176.300 0.060 0.000 0.982 357 D CA 1.343 55.415 54.000 0.120 0.000 0.828 357 D CB -0.252 40.636 40.800 0.145 0.000 0.967 357 D HN 0.534 nan 8.370 nan 0.000 0.464 358 K N 0.214 120.614 120.400 0.000 0.000 2.009 358 K HA -0.151 4.170 4.320 0.003 0.000 0.210 358 K C 2.154 178.743 176.600 -0.018 0.000 1.049 358 K CA 0.881 57.165 56.287 -0.004 0.000 0.929 358 K CB -0.174 32.313 32.500 -0.021 0.000 0.714 358 K HN 0.059 nan 8.250 nan 0.000 0.440 359 I N 0.895 121.406 120.570 -0.099 0.000 2.076 359 I HA -0.256 3.916 4.170 0.003 0.000 0.237 359 I C 2.137 178.264 176.117 0.017 0.000 1.059 359 I CA 1.579 62.816 61.300 -0.104 0.000 1.317 359 I CB -0.573 37.273 38.000 -0.256 0.000 1.037 359 I HN 0.101 nan 8.210 nan 0.000 0.398 360 F N -0.284 119.673 119.950 0.012 0.000 2.085 360 F HA -0.350 4.178 4.527 0.003 0.000 0.299 360 F C 2.494 178.299 175.800 0.008 0.000 1.096 360 F CA 0.974 58.979 58.000 0.009 0.000 1.227 360 F CB -0.492 38.510 39.000 0.003 0.000 0.983 360 F HN 0.078 nan 8.300 nan 0.000 0.482 361 L N 0.019 121.360 121.223 0.197 0.000 1.994 361 L HA -0.231 4.111 4.340 0.003 0.000 0.208 361 L C 2.394 179.317 176.870 0.088 0.000 1.071 361 L CA 1.752 56.660 54.840 0.114 0.000 0.745 361 L CB -0.649 41.456 42.059 0.077 0.000 0.892 361 L HN 0.218 nan 8.230 nan 0.000 0.431 362 E N -0.472 119.770 120.200 0.070 0.000 2.038 362 E HA -0.229 4.123 4.350 0.003 0.000 0.195 362 E C 2.154 178.791 176.600 0.062 0.000 1.000 362 E CA 0.832 57.263 56.400 0.051 0.000 0.803 362 E CB -0.117 29.601 29.700 0.030 0.000 0.750 362 E HN 0.298 nan 8.360 nan 0.000 0.448 363 R N 0.797 121.348 120.500 0.086 0.000 2.355 363 R HA -0.081 4.261 4.340 0.003 0.000 0.219 363 R C 0.390 176.744 176.300 0.091 0.000 1.107 363 R CA 0.354 56.512 56.100 0.096 0.000 1.021 363 R CB -0.663 29.727 30.300 0.150 0.000 0.852 363 R HN 0.359 nan 8.270 nan 0.000 0.475 364 N N 0.324 119.077 118.700 0.088 0.000 2.756 364 N HA -0.193 4.549 4.740 0.003 0.000 0.248 364 N C -1.034 174.513 175.510 0.061 0.000 1.062 364 N CA 0.273 53.365 53.050 0.070 0.000 0.696 364 N CB -0.755 37.764 38.487 0.054 0.000 0.946 364 N HN 0.184 nan 8.380 nan 0.000 0.548 365 I N 1.255 121.866 120.570 0.067 0.000 2.412 365 I HA 0.281 4.452 4.170 0.003 0.000 0.296 365 I C 0.685 176.772 176.117 -0.050 0.000 0.987 365 I CA -0.481 60.818 61.300 -0.002 0.000 1.180 365 I CB 1.732 39.714 38.000 -0.031 0.000 1.340 365 I HN 0.103 nan 8.210 nan 0.000 0.455 366 M N 6.675 126.224 119.600 -0.085 0.000 2.144 366 M HA 0.381 4.863 4.480 0.003 0.000 0.356 366 M C -1.392 174.786 176.300 -0.204 0.000 1.217 366 M CA -0.419 54.813 55.300 -0.113 0.000 1.087 366 M CB 0.987 33.535 32.600 -0.088 0.000 1.609 366 M HN 0.308 nan 8.290 nan 0.000 0.467 367 V N 7.546 127.338 119.914 -0.204 0.000 2.313 367 V HA 0.332 4.454 4.120 0.003 0.000 0.278 367 V C -0.079 175.878 176.094 -0.229 0.000 1.017 367 V CA -0.555 61.611 62.300 -0.222 0.000 0.823 367 V CB 1.039 32.765 31.823 -0.161 0.000 1.010 367 V HN 0.751 nan 8.190 nan 0.000 0.443 368 I N 8.611 129.025 120.570 -0.260 0.000 2.421 368 I HA 0.221 4.393 4.170 0.003 0.000 0.291 368 I C -1.784 174.251 176.117 -0.137 0.000 1.089 368 I CA -1.590 59.535 61.300 -0.291 0.000 1.354 368 I CB 0.883 38.689 38.000 -0.323 0.000 1.413 368 I HN 0.379 nan 8.210 nan 0.000 0.513 369 P HA -0.023 nan 4.420 nan 0.000 0.268 369 P C -0.014 177.286 177.300 -0.001 0.000 1.205 369 P CA -0.087 62.985 63.100 -0.047 0.000 0.771 369 P CB 0.828 32.497 31.700 -0.051 0.000 0.858 370 D N 3.669 124.071 120.400 0.003 0.000 2.149 370 D HA -0.219 4.423 4.640 0.003 0.000 0.198 370 D C 1.675 177.980 176.300 0.009 0.000 0.990 370 D CA 1.400 55.408 54.000 0.013 0.000 0.839 370 D CB -1.193 39.646 40.800 0.065 0.000 0.948 370 D HN 0.512 nan 8.370 nan 0.000 0.460 371 L N -2.862 118.375 121.223 0.023 0.000 2.633 371 L HA 0.056 4.397 4.340 0.003 0.000 0.235 371 L C 1.680 178.569 176.870 0.032 0.000 1.163 371 L CA 0.761 55.600 54.840 -0.002 0.000 0.859 371 L CB -0.363 41.636 42.059 -0.099 0.000 0.973 371 L HN 0.057 nan 8.230 nan 0.000 0.451 372 Y N -0.767 119.495 120.300 -0.062 0.000 3.011 372 Y HA 0.188 4.739 4.550 0.003 0.000 0.231 372 Y C 1.928 177.809 175.900 -0.031 0.000 0.983 372 Y CA 0.192 58.261 58.100 -0.051 0.000 1.429 372 Y CB -0.298 38.126 38.460 -0.060 0.000 1.491 372 Y HN -0.096 nan 8.280 nan 0.000 0.444 373 L N 1.999 122.909 121.223 -0.521 0.000 2.129 373 L HA -0.233 4.109 4.340 0.003 0.000 0.212 373 L C 0.857 177.530 176.870 -0.328 0.000 1.087 373 L CA 2.694 57.214 54.840 -0.533 0.000 0.757 373 L CB -0.579 41.347 42.059 -0.221 0.000 0.896 373 L HN 0.628 nan 8.230 nan 0.000 0.434 374 N N -0.765 117.820 118.700 -0.192 0.000 2.235 374 N HA 0.026 4.767 4.740 0.003 0.000 0.209 374 N C 0.997 176.452 175.510 -0.092 0.000 1.122 374 N CA 0.585 53.571 53.050 -0.108 0.000 0.845 374 N CB 0.088 38.550 38.487 -0.042 0.000 1.004 374 N HN 0.088 nan 8.380 nan 0.000 0.499 375 A N -0.240 122.500 122.820 -0.132 0.000 2.264 375 A HA 0.266 4.588 4.320 0.003 0.000 0.207 375 A C 1.937 179.474 177.584 -0.079 0.000 1.196 375 A CA 0.674 52.660 52.037 -0.085 0.000 0.778 375 A CB -1.069 17.889 19.000 -0.070 0.000 0.779 375 A HN 0.431 nan 8.150 nan 0.000 0.483 376 G N -0.238 108.515 108.800 -0.080 0.000 2.408 376 G HA2 0.100 4.062 3.960 0.003 0.000 0.215 376 G HA3 0.100 4.062 3.960 0.003 0.000 0.215 376 G C 1.425 176.296 174.900 -0.048 0.000 1.156 376 G CA 0.969 46.038 45.100 -0.051 0.000 0.793 376 G HN 0.573 nan 8.290 nan 0.000 0.535 377 G N 0.955 109.733 108.800 -0.037 0.000 2.433 377 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 377 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 377 G C 1.841 176.722 174.900 -0.032 0.000 1.186 377 G CA 1.731 46.812 45.100 -0.030 0.000 0.779 377 G HN 0.353 nan 8.290 nan 0.000 0.543 378 V N 0.727 120.629 119.914 -0.020 0.000 2.295 378 V HA -0.191 3.930 4.120 0.003 0.000 0.246 378 V C 2.993 179.081 176.094 -0.010 0.000 1.049 378 V CA 2.384 64.696 62.300 0.020 0.000 1.024 378 V CB -1.498 30.348 31.823 0.038 0.000 0.648 378 V HN 0.344 nan 8.190 nan 0.000 0.447 379 T N 0.794 115.282 114.554 -0.110 0.000 2.684 379 T HA -0.158 4.194 4.350 0.003 0.000 0.267 379 T C 1.939 176.236 174.700 -0.671 0.000 1.036 379 T CA 1.905 63.827 62.100 -0.296 0.000 1.148 379 T CB -0.354 68.360 68.868 -0.257 0.000 0.863 379 T HN 0.354 nan 8.240 nan 0.000 0.436 380 V N 1.011 120.679 119.914 -0.410 0.000 2.667 380 V HA -0.081 4.041 4.120 0.003 0.000 0.252 380 V C 2.613 178.631 176.094 -0.126 0.000 1.065 380 V CA 1.307 63.420 62.300 -0.312 0.000 1.083 380 V CB -0.640 31.162 31.823 -0.036 0.000 0.692 380 V HN 0.391 nan 8.190 nan 0.000 0.468 381 S N -1.009 114.658 115.700 -0.056 0.000 2.387 381 S HA -0.146 4.326 4.470 0.003 0.000 0.226 381 S C 1.909 176.609 174.600 0.167 0.000 1.026 381 S CA 1.150 59.381 58.200 0.052 0.000 0.972 381 S CB -0.336 62.899 63.200 0.059 0.000 0.814 381 S HN 0.722 nan 8.310 nan 0.000 0.477 382 Y N 1.589 121.906 120.300 0.028 0.000 2.274 382 Y HA -0.103 4.448 4.550 0.003 0.000 0.290 382 Y C 1.510 177.523 175.900 0.189 0.000 1.145 382 Y CA 0.992 59.186 58.100 0.156 0.000 1.203 382 Y CB -0.671 37.749 38.460 -0.067 0.000 0.984 382 Y HN 0.221 nan 8.280 nan 0.000 0.533 383 F N 0.661 120.572 119.950 -0.064 0.000 2.146 383 F HA -0.164 4.365 4.527 0.003 0.000 0.298 383 F C 2.731 178.485 175.800 -0.078 0.000 1.096 383 F CA 1.434 59.329 58.000 -0.176 0.000 1.275 383 F CB -1.419 37.529 39.000 -0.087 0.000 1.008 383 F HN 0.151 nan 8.300 nan 0.000 0.480 384 Q N 0.326 120.226 119.800 0.166 0.000 2.050 384 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 384 Q C 2.465 178.510 176.000 0.075 0.000 0.980 384 Q CA 1.535 57.398 55.803 0.098 0.000 0.840 384 Q CB -0.323 28.458 28.738 0.071 0.000 0.898 384 Q HN 0.399 nan 8.270 nan 0.000 0.424 385 I N 0.343 120.984 120.570 0.118 0.000 2.163 385 I HA -0.291 3.881 4.170 0.003 0.000 0.243 385 I C 1.948 178.109 176.117 0.075 0.000 1.085 385 I CA 0.966 62.335 61.300 0.115 0.000 1.347 385 I CB -0.075 38.061 38.000 0.228 0.000 1.044 385 I HN 0.329 nan 8.210 nan 0.000 0.408 386 L N 1.190 122.446 121.223 0.056 0.000 2.079 386 L HA -0.267 4.075 4.340 0.003 0.000 0.210 386 L C 2.473 179.333 176.870 -0.017 0.000 1.081 386 L CA 1.832 56.665 54.840 -0.011 0.000 0.752 386 L CB -0.957 41.025 42.059 -0.129 0.000 0.896 386 L HN 0.215 nan 8.230 nan 0.000 0.433 387 K N -0.757 119.641 120.400 -0.003 0.000 1.985 387 K HA -0.188 4.134 4.320 0.003 0.000 0.210 387 K C 1.927 178.477 176.600 -0.082 0.000 1.047 387 K CA 1.567 57.843 56.287 -0.018 0.000 0.932 387 K CB -0.082 32.425 32.500 0.012 0.000 0.716 387 K HN 0.285 nan 8.250 nan 0.000 0.439 388 N N 1.240 119.888 118.700 -0.087 0.000 2.137 388 N HA -0.187 4.554 4.740 0.003 0.000 0.190 388 N C 1.857 177.156 175.510 -0.352 0.000 1.017 388 N CA 1.247 54.188 53.050 -0.181 0.000 0.859 388 N CB -0.305 38.138 38.487 -0.073 0.000 1.002 388 N HN 0.262 nan 8.380 nan 0.000 0.428 389 L N 0.529 121.650 121.223 -0.169 0.000 2.027 389 L HA -0.119 4.223 4.340 0.003 0.000 0.206 389 L C 1.622 178.451 176.870 -0.069 0.000 1.074 389 L CA 1.121 55.900 54.840 -0.102 0.000 0.745 389 L CB -0.547 41.522 42.059 0.016 0.000 0.898 389 L HN 0.117 nan 8.230 nan 0.000 0.433 390 N N -0.571 118.097 118.700 -0.053 0.000 2.244 390 N HA -0.153 4.589 4.740 0.003 0.000 0.183 390 N C 0.134 175.719 175.510 0.125 0.000 1.016 390 N CA 0.684 53.752 53.050 0.030 0.000 0.866 390 N CB -0.283 38.188 38.487 -0.027 0.000 0.980 390 N HN 0.328 nan 8.380 nan 0.000 0.430 391 H N -2.838 116.226 119.070 -0.010 0.000 2.839 391 H HA -0.086 4.471 4.556 0.003 0.000 0.298 391 H C -1.048 174.261 175.328 -0.030 0.000 1.224 391 H CA 0.678 56.718 56.048 -0.012 0.000 1.144 391 H CB -1.955 27.802 29.762 -0.008 0.000 1.372 391 H HN 0.066 nan 8.280 nan 0.000 0.408 392 V N -3.775 116.157 119.914 0.030 0.000 3.077 392 V HA 0.618 4.740 4.120 0.003 0.000 0.299 392 V C 0.163 176.239 176.094 -0.029 0.000 1.276 392 V CA -0.743 61.549 62.300 -0.013 0.000 0.993 392 V CB 2.486 34.269 31.823 -0.067 0.000 1.076 392 V HN 0.177 nan 8.190 nan 0.000 0.434 393 S N 2.196 117.888 115.700 -0.013 0.000 2.505 393 S HA 0.453 4.924 4.470 0.003 0.000 0.276 393 S C -0.397 174.195 174.600 -0.013 0.000 1.274 393 S CA -0.257 57.958 58.200 0.025 0.000 1.053 393 S CB 0.186 63.426 63.200 0.066 0.000 0.919 393 S HN 0.834 nan 8.310 nan 0.000 0.490 394 Y N 2.328 122.578 120.300 -0.083 0.000 2.895 394 Y HA 0.217 4.768 4.550 0.003 0.000 0.334 394 Y C 1.600 177.372 175.900 -0.215 0.000 1.261 394 Y CA 1.996 60.014 58.100 -0.137 0.000 1.560 394 Y CB -0.077 38.314 38.460 -0.115 0.000 1.253 394 Y HN 1.044 nan 8.280 nan 0.000 0.582 395 G N 3.485 112.031 108.800 -0.423 0.000 2.299 395 G HA2 -0.425 3.536 3.960 0.003 0.000 0.237 395 G HA3 -0.425 3.536 3.960 0.003 0.000 0.237 395 G C 1.247 175.127 174.900 -1.700 0.000 1.027 395 G CA 0.625 45.075 45.100 -1.083 0.000 0.619 395 G HN 0.717 nan 8.290 nan 0.000 0.513 396 R N 1.349 121.360 120.500 -0.815 0.000 2.134 396 R HA 0.002 4.343 4.340 0.003 0.000 0.248 396 R C 2.362 178.462 176.300 -0.334 0.000 1.143 396 R CA 2.647 58.509 56.100 -0.396 0.000 0.957 396 R CB -0.919 29.310 30.300 -0.118 0.000 0.867 396 R HN 0.598 nan 8.270 nan 0.000 0.441 397 L N -0.112 120.912 121.223 -0.332 0.000 2.554 397 L HA 0.119 4.461 4.340 0.003 0.000 0.226 397 L C 1.061 177.809 176.870 -0.203 0.000 1.137 397 L CA 1.227 55.937 54.840 -0.216 0.000 0.863 397 L CB -0.133 41.808 42.059 -0.198 0.000 0.985 397 L HN 0.448 nan 8.230 nan 0.000 0.451 398 T N -6.508 107.866 114.554 -0.301 0.000 3.087 398 T HA 0.184 4.536 4.350 0.003 0.000 0.283 398 T C 1.279 175.984 174.700 0.008 0.000 0.956 398 T CA -0.304 61.714 62.100 -0.138 0.000 0.894 398 T CB -0.283 68.493 68.868 -0.152 0.000 1.160 398 T HN 0.020 nan 8.240 nan 0.000 0.532 399 F N 2.414 122.386 119.950 0.038 0.000 2.043 399 F HA -0.106 4.423 4.527 0.003 0.000 0.297 399 F C 2.712 178.542 175.800 0.050 0.000 1.118 399 F CA 1.563 59.582 58.000 0.033 0.000 1.202 399 F CB -0.102 38.909 39.000 0.018 0.000 0.965 399 F HN 0.117 nan 8.300 nan 0.000 0.482 400 K N -0.473 120.094 120.400 0.279 0.000 2.057 400 K HA -0.250 4.071 4.320 0.003 0.000 0.206 400 K C 2.113 178.817 176.600 0.174 0.000 1.050 400 K CA 1.455 57.854 56.287 0.187 0.000 0.935 400 K CB -0.536 32.056 32.500 0.154 0.000 0.715 400 K HN 0.286 nan 8.250 nan 0.000 0.439 401 Y N 1.512 121.854 120.300 0.071 0.000 2.224 401 Y HA -0.186 4.366 4.550 0.003 0.000 0.289 401 Y C 1.975 177.914 175.900 0.065 0.000 1.146 401 Y CA 1.837 59.971 58.100 0.058 0.000 1.182 401 Y CB 0.165 38.640 38.460 0.024 0.000 0.983 401 Y HN 0.200 nan 8.280 nan 0.000 0.524 402 E N -0.270 120.065 120.200 0.225 0.000 2.285 402 E HA -0.181 4.171 4.350 0.003 0.000 0.194 402 E C 2.227 178.839 176.600 0.020 0.000 0.997 402 E CA 0.440 56.919 56.400 0.130 0.000 0.845 402 E CB -0.013 29.770 29.700 0.139 0.000 0.782 402 E HN 0.451 nan 8.360 nan 0.000 0.491 403 R N 0.663 121.183 120.500 0.033 0.000 2.119 403 R HA -0.108 4.233 4.340 0.003 0.000 0.222 403 R C 1.254 177.578 176.300 0.039 0.000 1.088 403 R CA 1.638 57.726 56.100 -0.020 0.000 0.984 403 R CB 0.163 30.502 30.300 0.066 0.000 0.884 403 R HN 0.006 nan 8.270 nan 0.000 0.447 404 D N -0.263 120.169 120.400 0.053 0.000 2.137 404 D HA -0.054 4.588 4.640 0.003 0.000 0.202 404 D C 1.835 178.189 176.300 0.091 0.000 0.970 404 D CA 1.112 55.159 54.000 0.078 0.000 0.837 404 D CB -0.224 40.590 40.800 0.023 0.000 0.981 404 D HN 0.088 nan 8.370 nan 0.000 0.475 405 S N 0.272 115.946 115.700 -0.044 0.000 2.368 405 S HA -0.103 4.369 4.470 0.003 0.000 0.224 405 S C 1.702 176.344 174.600 0.070 0.000 1.029 405 S CA 0.864 59.061 58.200 -0.004 0.000 0.988 405 S CB -0.252 62.889 63.200 -0.100 0.000 0.838 405 S HN 0.265 nan 8.310 nan 0.000 0.462 406 N N -0.545 118.162 118.700 0.012 0.000 2.166 406 N HA -0.079 4.663 4.740 0.003 0.000 0.186 406 N C 1.385 176.897 175.510 0.004 0.000 1.019 406 N CA 1.299 54.357 53.050 0.013 0.000 0.856 406 N CB -0.198 38.254 38.487 -0.059 0.000 0.993 406 N HN 0.461 nan 8.380 nan 0.000 0.426 407 Y N -0.473 119.846 120.300 0.032 0.000 2.352 407 Y HA -0.142 4.410 4.550 0.003 0.000 0.292 407 Y C 1.844 177.694 175.900 -0.082 0.000 1.136 407 Y CA 0.933 59.008 58.100 -0.042 0.000 1.227 407 Y CB 0.024 38.407 38.460 -0.129 0.000 0.991 407 Y HN 0.274 nan 8.280 nan 0.000 0.545 408 H N -1.187 117.966 119.070 0.139 0.000 2.482 408 H HA -0.055 4.502 4.556 0.003 0.000 0.286 408 H C 2.074 177.433 175.328 0.052 0.000 1.017 408 H CA 0.763 56.853 56.048 0.070 0.000 1.322 408 H CB 0.207 29.982 29.762 0.022 0.000 1.426 408 H HN 0.265 nan 8.280 nan 0.000 0.546 409 L N -0.200 121.123 121.223 0.167 0.000 2.023 409 L HA -0.148 4.193 4.340 0.003 0.000 0.205 409 L C 1.640 178.557 176.870 0.079 0.000 1.073 409 L CA 0.815 55.714 54.840 0.099 0.000 0.745 409 L CB -0.104 41.999 42.059 0.073 0.000 0.900 409 L HN 0.207 nan 8.230 nan 0.000 0.435 410 L N -0.476 120.797 121.223 0.084 0.000 1.990 410 L HA -0.282 4.059 4.340 0.003 0.000 0.213 410 L C 2.551 179.467 176.870 0.076 0.000 1.072 410 L CA 2.129 57.011 54.840 0.070 0.000 0.755 410 L CB -0.874 41.253 42.059 0.112 0.000 0.889 410 L HN 0.415 nan 8.230 nan 0.000 0.432 411 M N -1.413 118.244 119.600 0.096 0.000 2.346 411 M HA -0.154 4.328 4.480 0.003 0.000 0.263 411 M C 2.234 178.578 176.300 0.074 0.000 1.064 411 M CA 1.413 56.760 55.300 0.079 0.000 1.083 411 M CB -0.404 32.241 32.600 0.075 0.000 1.399 411 M HN 0.145 nan 8.290 nan 0.000 0.435 412 S N -0.748 115.000 115.700 0.079 0.000 2.406 412 S HA -0.074 4.398 4.470 0.003 0.000 0.228 412 S C 1.917 176.542 174.600 0.042 0.000 1.020 412 S CA 1.226 59.461 58.200 0.059 0.000 0.965 412 S CB -0.705 62.528 63.200 0.054 0.000 0.798 412 S HN 0.614 nan 8.310 nan 0.000 0.488 413 V N 0.916 120.854 119.914 0.040 0.000 2.453 413 V HA -0.138 3.984 4.120 0.003 0.000 0.247 413 V C 2.124 178.244 176.094 0.042 0.000 1.048 413 V CA 1.937 64.258 62.300 0.034 0.000 1.049 413 V CB -0.833 31.006 31.823 0.026 0.000 0.672 413 V HN 0.470 nan 8.190 nan 0.000 0.457 414 Q N 0.497 120.323 119.800 0.044 0.000 1.975 414 Q HA -0.265 4.077 4.340 0.003 0.000 0.205 414 Q C 2.323 178.348 176.000 0.042 0.000 0.990 414 Q CA 2.730 58.560 55.803 0.045 0.000 0.845 414 Q CB -0.441 28.321 28.738 0.040 0.000 0.913 414 Q HN 0.781 nan 8.270 nan 0.000 0.420 415 E N -0.056 120.166 120.200 0.037 0.000 2.130 415 E HA -0.210 4.141 4.350 0.003 0.000 0.196 415 E C 2.206 178.817 176.600 0.017 0.000 0.998 415 E CA 1.190 57.607 56.400 0.028 0.000 0.806 415 E CB -0.092 29.626 29.700 0.029 0.000 0.738 415 E HN 0.291 nan 8.360 nan 0.000 0.459 416 S N 0.756 116.466 115.700 0.018 0.000 2.344 416 S HA -0.104 4.368 4.470 0.003 0.000 0.217 416 S C 2.032 176.624 174.600 -0.014 0.000 1.033 416 S CA 0.818 59.017 58.200 -0.002 0.000 1.017 416 S CB -0.182 63.021 63.200 0.006 0.000 0.941 416 S HN 0.183 nan 8.310 nan 0.000 0.430 417 L N 1.265 122.513 121.223 0.042 0.000 2.127 417 L HA -0.131 4.211 4.340 0.003 0.000 0.211 417 L C 2.406 179.352 176.870 0.127 0.000 1.089 417 L CA 1.243 56.157 54.840 0.123 0.000 0.757 417 L CB -0.586 41.605 42.059 0.220 0.000 0.899 417 L HN 0.378 nan 8.230 nan 0.000 0.434 418 E N 0.162 120.410 120.200 0.080 0.000 2.268 418 E HA -0.216 4.136 4.350 0.003 0.000 0.195 418 E C 2.114 178.727 176.600 0.022 0.000 0.995 418 E CA 1.012 57.453 56.400 0.068 0.000 0.836 418 E CB 0.092 29.818 29.700 0.043 0.000 0.763 418 E HN 0.581 nan 8.360 nan 0.000 0.491 419 R N 0.234 120.714 120.500 -0.034 0.000 2.189 419 R HA 0.088 4.430 4.340 0.003 0.000 0.203 419 R C 2.079 178.294 176.300 -0.142 0.000 1.012 419 R CA 0.338 56.402 56.100 -0.060 0.000 1.015 419 R CB -0.073 30.199 30.300 -0.047 0.000 0.938 419 R HN -0.186 nan 8.270 nan 0.000 0.472 420 K N 1.622 121.838 120.400 -0.308 0.000 2.026 420 K HA -0.035 4.287 4.320 0.003 0.000 0.208 420 K C 0.158 176.388 176.600 -0.616 0.000 1.048 420 K CA 1.246 57.165 56.287 -0.614 0.000 0.929 420 K CB -0.144 31.664 32.500 -1.153 0.000 0.713 420 K HN 0.349 nan 8.250 nan 0.000 0.439 421 F N 0.922 120.903 119.950 0.052 0.000 2.975 421 F HA 0.318 4.846 4.527 0.003 0.000 0.311 421 F C 1.441 177.296 175.800 0.092 0.000 1.239 421 F CA -0.427 57.634 58.000 0.101 0.000 1.282 421 F CB -0.256 38.805 39.000 0.100 0.000 1.071 421 F HN 0.065 nan 8.300 nan 0.000 0.516 422 G N 1.420 110.306 108.800 0.143 0.000 2.710 422 G HA2 -0.462 3.500 3.960 0.003 0.000 1.014 422 G HA3 -0.462 3.500 3.960 0.003 0.000 1.014 422 G C 1.395 176.352 174.900 0.096 0.000 1.220 422 G CA 1.008 46.169 45.100 0.101 0.000 0.825 422 G HN 0.445 nan 8.290 nan 0.000 0.779 423 K N -0.395 120.056 120.400 0.084 0.000 2.152 423 K HA -0.177 4.145 4.320 0.003 0.000 0.206 423 K C 2.263 178.903 176.600 0.067 0.000 1.048 423 K CA 2.349 58.674 56.287 0.063 0.000 0.933 423 K CB -0.467 32.069 32.500 0.060 0.000 0.721 423 K HN 0.753 nan 8.250 nan 0.000 0.447 424 H N -1.100 118.001 119.070 0.052 0.000 2.270 424 H HA -0.070 4.488 4.556 0.003 0.000 0.299 424 H C 1.779 177.133 175.328 0.042 0.000 1.077 424 H CA 1.953 58.028 56.048 0.046 0.000 1.294 424 H CB -0.660 29.133 29.762 0.052 0.000 1.371 424 H HN 0.285 nan 8.280 nan 0.000 0.491 425 G N 0.098 108.356 108.800 -0.904 0.000 2.516 425 G HA2 0.015 3.977 3.960 0.003 0.000 0.221 425 G HA3 0.015 3.977 3.960 0.003 0.000 0.221 425 G C 1.009 175.726 174.900 -0.306 0.000 1.107 425 G CA 1.133 45.788 45.100 -0.742 0.000 0.747 425 G HN 0.998 nan 8.290 nan 0.000 0.567 426 G N -1.014 107.680 108.800 -0.176 0.000 2.512 426 G HA2 -0.111 3.851 3.960 0.003 0.000 0.254 426 G HA3 -0.111 3.851 3.960 0.003 0.000 0.254 426 G C 0.095 174.966 174.900 -0.048 0.000 1.199 426 G CA 0.267 45.316 45.100 -0.084 0.000 0.941 426 G HN 1.101 nan 8.290 nan 0.000 0.569 427 T N 0.190 114.723 114.554 -0.034 0.000 2.837 427 T HA 0.621 4.973 4.350 0.003 0.000 0.285 427 T C -0.048 174.642 174.700 -0.016 0.000 0.984 427 T CA -0.228 61.863 62.100 -0.015 0.000 1.049 427 T CB 1.939 70.801 68.868 -0.011 0.000 0.947 427 T HN 0.718 nan 8.240 nan 0.000 0.472 428 I N 3.829 124.400 120.570 0.002 0.000 2.479 428 I HA 0.303 4.475 4.170 0.003 0.000 0.279 428 I C -2.463 173.662 176.117 0.012 0.000 1.102 428 I CA -2.547 58.755 61.300 0.004 0.000 1.196 428 I CB 0.406 38.422 38.000 0.027 0.000 1.427 428 I HN 0.349 nan 8.210 nan 0.000 0.503 429 P HA 0.122 nan 4.420 nan 0.000 0.260 429 P C -0.336 176.976 177.300 0.020 0.000 1.207 429 P CA 0.162 63.269 63.100 0.012 0.000 0.780 429 P CB 0.304 32.008 31.700 0.006 0.000 0.789 430 I N 4.670 125.258 120.570 0.030 0.000 2.336 430 I HA 0.358 4.529 4.170 0.003 0.000 0.292 430 I C 0.044 176.195 176.117 0.057 0.000 0.991 430 I CA -0.150 61.171 61.300 0.034 0.000 1.227 430 I CB 1.480 39.499 38.000 0.032 0.000 1.366 430 I HN 0.066 nan 8.210 nan 0.000 0.466 431 V N 7.565 127.516 119.914 0.061 0.000 3.012 431 V HA 0.493 4.615 4.120 0.003 0.000 0.307 431 V C -2.293 173.867 176.094 0.111 0.000 1.166 431 V CA -1.487 60.874 62.300 0.103 0.000 0.974 431 V CB 2.657 34.527 31.823 0.078 0.000 1.040 431 V HN 0.584 nan 8.190 nan 0.000 0.428 432 P HA 0.284 nan 4.420 nan 0.000 0.268 432 P C -0.097 177.304 177.300 0.168 0.000 1.205 432 P CA 0.028 63.275 63.100 0.245 0.000 0.771 432 P CB 0.301 32.244 31.700 0.405 0.000 0.858 433 T N -0.884 113.759 114.554 0.148 0.000 2.701 433 T HA 0.263 4.615 4.350 0.003 0.000 0.303 433 T C 1.395 176.165 174.700 0.116 0.000 1.030 433 T CA -0.008 62.153 62.100 0.102 0.000 1.010 433 T CB 0.304 69.219 68.868 0.079 0.000 1.007 433 T HN 0.328 nan 8.240 nan 0.000 0.532 434 A N 0.509 123.376 122.820 0.078 0.000 1.933 434 A HA -0.041 4.281 4.320 0.003 0.000 0.218 434 A C 2.207 179.830 177.584 0.064 0.000 1.175 434 A CA 1.716 53.790 52.037 0.061 0.000 0.628 434 A CB -1.042 17.983 19.000 0.041 0.000 0.814 434 A HN 0.928 nan 8.150 nan 0.000 0.444 435 E N -0.994 119.254 120.200 0.081 0.000 2.072 435 E HA -0.124 4.228 4.350 0.003 0.000 0.191 435 E C 1.608 178.276 176.600 0.113 0.000 0.985 435 E CA 1.227 57.678 56.400 0.084 0.000 0.801 435 E CB -0.428 29.325 29.700 0.088 0.000 0.750 435 E HN 0.632 nan 8.360 nan 0.000 0.452 436 F N 1.536 121.483 119.950 -0.006 0.000 2.293 436 F HA -0.141 4.388 4.527 0.003 0.000 0.300 436 F C 2.043 177.823 175.800 -0.033 0.000 1.086 436 F CA 1.100 59.087 58.000 -0.021 0.000 1.375 436 F CB 0.076 39.060 39.000 -0.027 0.000 1.045 436 F HN -0.059 nan 8.300 nan 0.000 0.516 437 Q N 0.505 120.283 119.800 -0.037 0.000 2.096 437 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 437 Q C 1.835 177.731 176.000 -0.173 0.000 0.982 437 Q CA 1.818 57.553 55.803 -0.113 0.000 0.850 437 Q CB -0.589 28.148 28.738 -0.002 0.000 0.901 437 Q HN 0.427 nan 8.270 nan 0.000 0.422 438 D N 0.143 120.474 120.400 -0.114 0.000 2.087 438 D HA -0.154 4.488 4.640 0.003 0.000 0.192 438 D C 1.752 177.951 176.300 -0.168 0.000 0.993 438 D CA 1.185 55.121 54.000 -0.107 0.000 0.828 438 D CB -0.205 40.563 40.800 -0.052 0.000 0.968 438 D HN 0.183 nan 8.370 nan 0.000 0.448 439 R N 0.264 120.635 120.500 -0.215 0.000 2.339 439 R HA 0.138 4.480 4.340 0.003 0.000 0.199 439 R C 2.208 178.243 176.300 -0.441 0.000 1.018 439 R CA -0.143 55.805 56.100 -0.252 0.000 1.036 439 R CB -0.055 30.151 30.300 -0.156 0.000 0.899 439 R HN 0.254 nan 8.270 nan 0.000 0.473 440 I N 0.372 120.586 120.570 -0.593 0.000 2.264 440 I HA -0.301 3.871 4.170 0.003 0.000 0.248 440 I C 1.057 176.972 176.117 -0.337 0.000 1.111 440 I CA 1.532 62.428 61.300 -0.673 0.000 1.382 440 I CB 0.088 37.681 38.000 -0.679 0.000 1.060 440 I HN 0.156 nan 8.210 nan 0.000 0.418 441 S N -0.087 115.513 115.700 -0.167 0.000 2.548 441 S HA 0.301 4.772 4.470 0.003 0.000 0.215 441 S C 0.537 175.221 174.600 0.140 0.000 0.976 441 S CA 0.553 58.763 58.200 0.017 0.000 0.908 441 S CB 0.468 63.696 63.200 0.046 0.000 0.781 441 S HN 0.733 nan 8.310 nan 0.000 0.519 442 G N 1.041 109.870 108.800 0.048 0.000 2.541 442 G HA2 0.251 4.213 3.960 0.003 0.000 0.686 442 G HA3 0.251 4.213 3.960 0.003 0.000 0.686 442 G C -0.411 174.566 174.900 0.128 0.000 1.286 442 G CA -0.790 44.367 45.100 0.095 0.000 0.894 442 G HN 0.612 nan 8.290 nan 0.000 0.575 443 A N -0.055 122.824 122.820 0.099 0.000 2.445 443 A HA 0.788 5.110 4.320 0.003 0.000 0.242 443 A C 1.091 178.769 177.584 0.156 0.000 1.075 443 A CA 1.233 53.286 52.037 0.026 0.000 0.777 443 A CB 0.216 19.125 19.000 -0.151 0.000 1.013 443 A HN 2.444 nan 8.150 nan 0.000 0.493 444 S N 0.199 115.943 115.700 0.073 0.000 2.766 444 S HA 0.408 4.880 4.470 0.003 0.000 0.307 444 S C 0.906 175.479 174.600 -0.045 0.000 1.121 444 S CA 0.122 58.431 58.200 0.182 0.000 0.980 444 S CB 1.046 64.321 63.200 0.125 0.000 1.159 444 S HN 0.828 nan 8.310 nan 0.000 0.546 445 E N 0.829 121.042 120.200 0.021 0.000 2.097 445 E HA -0.264 4.088 4.350 0.003 0.000 0.196 445 E C 1.864 178.339 176.600 -0.208 0.000 1.000 445 E CA 1.563 57.922 56.400 -0.068 0.000 0.804 445 E CB -0.204 29.513 29.700 0.027 0.000 0.740 445 E HN 0.687 nan 8.360 nan 0.000 0.454 446 K N 0.155 120.369 120.400 -0.310 0.000 2.057 446 K HA -0.181 4.140 4.320 0.003 0.000 0.207 446 K C 1.686 177.957 176.600 -0.549 0.000 1.049 446 K CA 1.858 57.760 56.287 -0.643 0.000 0.931 446 K CB 0.006 31.987 32.500 -0.865 0.000 0.714 446 K HN 0.154 nan 8.250 nan 0.000 0.440 447 D N 0.798 121.002 120.400 -0.326 0.000 2.097 447 D HA -0.183 4.459 4.640 0.003 0.000 0.195 447 D C 2.012 178.170 176.300 -0.238 0.000 0.989 447 D CA 1.145 55.020 54.000 -0.207 0.000 0.827 447 D CB -0.255 40.456 40.800 -0.147 0.000 0.966 447 D HN 0.221 nan 8.370 nan 0.000 0.456 448 I N 0.670 121.013 120.570 -0.379 0.000 2.226 448 I HA -0.241 3.931 4.170 0.003 0.000 0.245 448 I C 2.453 178.346 176.117 -0.373 0.000 1.100 448 I CA 0.698 61.703 61.300 -0.491 0.000 1.374 448 I CB -0.013 37.481 38.000 -0.843 0.000 1.057 448 I HN -0.150 nan 8.210 nan 0.000 0.413 449 V N 0.146 119.910 119.914 -0.251 0.000 2.233 449 V HA -0.383 3.738 4.120 0.003 0.000 0.247 449 V C 2.291 178.500 176.094 0.190 0.000 1.050 449 V CA 2.425 64.751 62.300 0.043 0.000 1.010 449 V CB -1.056 30.820 31.823 0.089 0.000 0.637 449 V HN 0.499 nan 8.190 nan 0.000 0.444 450 H N 0.386 119.493 119.070 0.061 0.000 2.319 450 H HA -0.148 4.410 4.556 0.003 0.000 0.299 450 H C 2.513 177.873 175.328 0.054 0.000 1.092 450 H CA 1.581 57.675 56.048 0.077 0.000 1.302 450 H CB -0.037 29.756 29.762 0.052 0.000 1.373 450 H HN 0.596 nan 8.280 nan 0.000 0.497 451 S N 0.010 115.784 115.700 0.125 0.000 2.414 451 S HA -0.033 4.438 4.470 0.003 0.000 0.227 451 S C 2.386 177.029 174.600 0.071 0.000 1.022 451 S CA 0.577 58.815 58.200 0.062 0.000 0.958 451 S CB -0.438 62.759 63.200 -0.004 0.000 0.797 451 S HN 0.467 nan 8.310 nan 0.000 0.493 452 G N 2.162 110.992 108.800 0.049 0.000 2.421 452 G HA2 -0.116 3.846 3.960 0.003 0.000 0.216 452 G HA3 -0.116 3.846 3.960 0.003 0.000 0.216 452 G C 1.358 176.480 174.900 0.370 0.000 1.171 452 G CA 1.039 46.239 45.100 0.166 0.000 0.775 452 G HN 0.444 nan 8.290 nan 0.000 0.543 453 L N 1.533 122.956 121.223 0.335 0.000 1.994 453 L HA 0.109 4.450 4.340 0.003 0.000 0.208 453 L C 3.144 179.992 176.870 -0.036 0.000 1.071 453 L CA 2.222 57.162 54.840 0.167 0.000 0.745 453 L CB -1.010 41.144 42.059 0.159 0.000 0.892 453 L HN 0.260 nan 8.230 nan 0.000 0.431 454 A N -1.275 121.446 122.820 -0.165 0.000 1.892 454 A HA -0.351 3.971 4.320 0.003 0.000 0.218 454 A C 2.363 179.887 177.584 -0.099 0.000 1.188 454 A CA 2.243 54.053 52.037 -0.379 0.000 0.631 454 A CB -1.402 17.483 19.000 -0.193 0.000 0.822 454 A HN 0.675 nan 8.150 nan 0.000 0.447 455 Y N 1.171 121.430 120.300 -0.068 0.000 2.181 455 Y HA -0.205 4.347 4.550 0.003 0.000 0.288 455 Y C 2.921 178.824 175.900 0.005 0.000 1.146 455 Y CA 2.676 60.765 58.100 -0.019 0.000 1.164 455 Y CB -0.554 37.912 38.460 0.011 0.000 0.982 455 Y HN 0.429 nan 8.280 nan 0.000 0.515 456 T N -1.743 112.879 114.554 0.113 0.000 2.857 456 T HA -0.134 4.217 4.350 0.003 0.000 0.266 456 T C 1.794 176.480 174.700 -0.023 0.000 1.048 456 T CA 1.352 63.456 62.100 0.007 0.000 1.139 456 T CB -0.284 68.676 68.868 0.153 0.000 0.874 456 T HN 0.251 nan 8.240 nan 0.000 0.455 457 M N 1.259 120.853 119.600 -0.009 0.000 2.279 457 M HA 0.105 4.586 4.480 0.003 0.000 0.264 457 M C 2.266 178.621 176.300 0.092 0.000 1.062 457 M CA 1.135 56.470 55.300 0.059 0.000 1.099 457 M CB -1.038 31.551 32.600 -0.019 0.000 1.394 457 M HN 0.501 nan 8.290 nan 0.000 0.426 458 E N 0.282 120.450 120.200 -0.053 0.000 2.075 458 E HA -0.113 4.239 4.350 0.003 0.000 0.190 458 E C 2.141 178.651 176.600 -0.149 0.000 0.969 458 E CA 0.516 56.862 56.400 -0.090 0.000 0.815 458 E CB -0.006 29.625 29.700 -0.115 0.000 0.776 458 E HN 0.418 nan 8.360 nan 0.000 0.457 459 R N 0.358 120.705 120.500 -0.255 0.000 2.103 459 R HA -0.116 4.226 4.340 0.003 0.000 0.242 459 R C 2.410 178.614 176.300 -0.160 0.000 1.142 459 R CA 2.027 57.957 56.100 -0.283 0.000 0.960 459 R CB -0.124 29.888 30.300 -0.479 0.000 0.858 459 R HN 0.036 nan 8.270 nan 0.000 0.439 460 S N 0.218 115.864 115.700 -0.089 0.000 2.368 460 S HA -0.091 4.381 4.470 0.003 0.000 0.224 460 S C 1.975 176.464 174.600 -0.186 0.000 1.029 460 S CA 1.000 59.170 58.200 -0.049 0.000 0.988 460 S CB -0.192 63.084 63.200 0.127 0.000 0.838 460 S HN 0.569 nan 8.310 nan 0.000 0.462 461 A N 2.359 125.058 122.820 -0.202 0.000 1.883 461 A HA -0.177 4.145 4.320 0.003 0.000 0.217 461 A C 2.157 179.559 177.584 -0.303 0.000 1.186 461 A CA 1.542 53.360 52.037 -0.364 0.000 0.624 461 A CB -0.553 18.309 19.000 -0.230 0.000 0.822 461 A HN 0.460 nan 8.150 nan 0.000 0.444 462 R N -0.563 119.802 120.500 -0.224 0.000 2.083 462 R HA -0.181 4.161 4.340 0.003 0.000 0.237 462 R C 2.457 178.683 176.300 -0.122 0.000 1.137 462 R CA 1.755 57.751 56.100 -0.173 0.000 0.951 462 R CB -0.464 29.753 30.300 -0.138 0.000 0.851 462 R HN 0.694 nan 8.270 nan 0.000 0.434 463 Q N 0.386 120.120 119.800 -0.111 0.000 2.170 463 Q HA -0.122 4.220 4.340 0.003 0.000 0.203 463 Q C 2.181 178.145 176.000 -0.059 0.000 0.976 463 Q CA 1.186 56.947 55.803 -0.070 0.000 0.858 463 Q CB -0.100 28.603 28.738 -0.059 0.000 0.907 463 Q HN 0.420 nan 8.270 nan 0.000 0.433 464 I N 0.151 120.660 120.570 -0.103 0.000 2.163 464 I HA -0.297 3.875 4.170 0.003 0.000 0.240 464 I C 2.359 178.475 176.117 -0.002 0.000 1.081 464 I CA 1.154 62.409 61.300 -0.076 0.000 1.353 464 I CB -0.168 37.735 38.000 -0.162 0.000 1.054 464 I HN 0.276 nan 8.210 nan 0.000 0.407 465 M N -0.219 119.373 119.600 -0.013 0.000 2.080 465 M HA -0.265 4.217 4.480 0.003 0.000 0.260 465 M C 2.470 178.810 176.300 0.067 0.000 1.068 465 M CA 1.862 57.211 55.300 0.082 0.000 1.109 465 M CB -0.411 32.193 32.600 0.008 0.000 1.342 465 M HN 0.044 nan 8.290 nan 0.000 0.405 466 R N -0.184 120.320 120.500 0.007 0.000 2.094 466 R HA -0.140 4.202 4.340 0.003 0.000 0.239 466 R C 2.147 178.462 176.300 0.025 0.000 1.137 466 R CA 2.364 58.464 56.100 -0.000 0.000 0.943 466 R CB -0.883 29.408 30.300 -0.016 0.000 0.850 466 R HN 0.347 nan 8.270 nan 0.000 0.433 467 T N 0.067 114.653 114.554 0.052 0.000 2.708 467 T HA -0.134 4.218 4.350 0.003 0.000 0.266 467 T C 1.795 176.593 174.700 0.163 0.000 1.037 467 T CA 1.361 63.534 62.100 0.121 0.000 1.146 467 T CB -0.446 68.490 68.868 0.114 0.000 0.865 467 T HN 0.436 nan 8.240 nan 0.000 0.435 468 A N 2.201 125.100 122.820 0.133 0.000 1.908 468 A HA -0.137 4.185 4.320 0.003 0.000 0.218 468 A C 2.370 180.026 177.584 0.120 0.000 1.181 468 A CA 1.669 53.797 52.037 0.150 0.000 0.627 468 A CB -0.643 18.476 19.000 0.198 0.000 0.818 468 A HN 0.399 nan 8.150 nan 0.000 0.445 469 M N -0.771 118.875 119.600 0.077 0.000 2.059 469 M HA -0.162 4.320 4.480 0.003 0.000 0.259 469 M C 2.226 178.507 176.300 -0.033 0.000 1.072 469 M CA 2.169 57.475 55.300 0.010 0.000 1.117 469 M CB -1.142 31.445 32.600 -0.020 0.000 1.320 469 M HN 0.467 nan 8.290 nan 0.000 0.408 470 K N 0.111 120.467 120.400 -0.074 0.000 2.089 470 K HA -0.202 4.120 4.320 0.003 0.000 0.210 470 K C 1.307 177.675 176.600 -0.386 0.000 1.048 470 K CA 1.872 58.010 56.287 -0.248 0.000 0.926 470 K CB -0.148 32.157 32.500 -0.326 0.000 0.714 470 K HN 0.339 nan 8.250 nan 0.000 0.448 471 Y N -0.116 120.177 120.300 -0.011 0.000 2.485 471 Y HA 0.203 4.755 4.550 0.003 0.000 0.260 471 Y C 0.334 176.229 175.900 -0.008 0.000 1.173 471 Y CA -0.216 57.876 58.100 -0.014 0.000 1.252 471 Y CB 0.360 38.808 38.460 -0.020 0.000 1.123 471 Y HN 0.161 nan 8.280 nan 0.000 0.524 472 N N 0.709 119.458 118.700 0.080 0.000 2.741 472 N HA -0.232 4.510 4.740 0.003 0.000 0.250 472 N C 0.360 175.915 175.510 0.074 0.000 1.115 472 N CA 0.321 53.404 53.050 0.054 0.000 0.724 472 N CB -1.031 37.474 38.487 0.031 0.000 1.090 472 N HN 0.422 nan 8.380 nan 0.000 0.558 473 L N -0.198 121.086 121.223 0.103 0.000 2.633 473 L HA -0.008 4.334 4.340 0.003 0.000 0.235 473 L C 2.029 178.950 176.870 0.085 0.000 1.163 473 L CA 0.915 55.807 54.840 0.086 0.000 0.859 473 L CB -0.719 41.389 42.059 0.083 0.000 0.973 473 L HN 0.472 nan 8.230 nan 0.000 0.451 474 G N 1.150 110.006 108.800 0.093 0.000 2.665 474 G HA2 -0.385 3.577 3.960 0.003 0.000 0.326 474 G HA3 -0.385 3.577 3.960 0.003 0.000 0.326 474 G C 0.565 175.572 174.900 0.179 0.000 1.231 474 G CA 0.521 45.684 45.100 0.106 0.000 0.992 474 G HN 0.245 nan 8.290 nan 0.000 0.549 475 L N 1.331 122.635 121.223 0.136 0.000 2.685 475 L HA 0.287 4.629 4.340 0.003 0.000 0.233 475 L C 0.514 177.411 176.870 0.045 0.000 1.173 475 L CA 0.120 55.035 54.840 0.126 0.000 0.961 475 L CB 0.205 42.326 42.059 0.104 0.000 1.217 475 L HN 0.388 nan 8.230 nan 0.000 0.478 476 D N 0.383 120.811 120.400 0.047 0.000 2.639 476 D HA 0.146 4.788 4.640 0.003 0.000 0.233 476 D C 1.224 177.518 176.300 -0.010 0.000 1.161 476 D CA -0.008 53.997 54.000 0.008 0.000 1.003 476 D CB 0.391 41.200 40.800 0.015 0.000 1.034 476 D HN 0.131 nan 8.370 nan 0.000 0.514 477 L N 1.320 122.509 121.223 -0.057 0.000 2.156 477 L HA -0.026 4.315 4.340 0.003 0.000 0.208 477 L C 2.492 179.319 176.870 -0.073 0.000 1.095 477 L CA 0.507 55.294 54.840 -0.089 0.000 0.770 477 L CB -0.276 41.648 42.059 -0.224 0.000 0.914 477 L HN 0.295 nan 8.230 nan 0.000 0.439 478 R N 0.288 120.740 120.500 -0.080 0.000 2.091 478 R HA -0.170 4.172 4.340 0.003 0.000 0.238 478 R C 2.081 178.409 176.300 0.046 0.000 1.136 478 R CA 2.123 58.196 56.100 -0.044 0.000 0.959 478 R CB -0.444 29.750 30.300 -0.178 0.000 0.856 478 R HN 0.177 nan 8.270 nan 0.000 0.437 479 T N 0.571 115.112 114.554 -0.023 0.000 2.867 479 T HA -0.035 4.317 4.350 0.003 0.000 0.268 479 T C 1.802 176.491 174.700 -0.019 0.000 1.057 479 T CA 1.163 63.247 62.100 -0.027 0.000 1.136 479 T CB -0.211 68.617 68.868 -0.067 0.000 0.874 479 T HN 0.503 nan 8.240 nan 0.000 0.466 480 A N 1.593 124.405 122.820 -0.013 0.000 1.877 480 A HA 0.154 4.476 4.320 0.003 0.000 0.216 480 A C 2.669 180.238 177.584 -0.026 0.000 1.186 480 A CA 1.811 53.842 52.037 -0.010 0.000 0.620 480 A CB -1.198 17.812 19.000 0.017 0.000 0.822 480 A HN 0.493 nan 8.150 nan 0.000 0.443 481 A N -1.313 121.489 122.820 -0.030 0.000 1.883 481 A HA -0.151 4.171 4.320 0.003 0.000 0.217 481 A C 2.112 179.634 177.584 -0.104 0.000 1.186 481 A CA 1.758 53.753 52.037 -0.069 0.000 0.624 481 A CB -0.933 18.019 19.000 -0.080 0.000 0.822 481 A HN 0.594 nan 8.150 nan 0.000 0.444 482 Y N -0.347 119.871 120.300 -0.137 0.000 2.242 482 Y HA -0.141 4.410 4.550 0.003 0.000 0.291 482 Y C 2.595 178.349 175.900 -0.243 0.000 1.137 482 Y CA 1.327 59.302 58.100 -0.209 0.000 1.181 482 Y CB -0.421 37.883 38.460 -0.260 0.000 0.989 482 Y HN 0.101 nan 8.280 nan 0.000 0.527 483 V N 0.446 120.314 119.914 -0.077 0.000 2.332 483 V HA -0.331 3.790 4.120 0.003 0.000 0.248 483 V C 1.900 177.931 176.094 -0.106 0.000 1.055 483 V CA 2.048 64.249 62.300 -0.164 0.000 1.038 483 V CB -0.525 31.168 31.823 -0.216 0.000 0.651 483 V HN 0.479 nan 8.190 nan 0.000 0.450 484 N N 0.441 119.104 118.700 -0.063 0.000 2.106 484 N HA -0.068 4.674 4.740 0.003 0.000 0.188 484 N C 1.917 177.422 175.510 -0.009 0.000 1.029 484 N CA 1.650 54.683 53.050 -0.028 0.000 0.848 484 N CB -0.580 37.892 38.487 -0.026 0.000 1.007 484 N HN 0.471 nan 8.380 nan 0.000 0.423 485 A N 1.456 124.256 122.820 -0.033 0.000 1.877 485 A HA -0.065 4.257 4.320 0.003 0.000 0.216 485 A C 2.337 179.983 177.584 0.104 0.000 1.186 485 A CA 0.937 52.997 52.037 0.038 0.000 0.620 485 A CB -0.736 18.270 19.000 0.011 0.000 0.822 485 A HN 0.210 nan 8.150 nan 0.000 0.443 486 I N -0.550 120.024 120.570 0.007 0.000 2.163 486 I HA -0.269 3.903 4.170 0.003 0.000 0.243 486 I C 2.596 178.779 176.117 0.111 0.000 1.085 486 I CA 1.614 62.927 61.300 0.021 0.000 1.347 486 I CB -0.471 37.383 38.000 -0.245 0.000 1.044 486 I HN 0.425 nan 8.210 nan 0.000 0.408 487 E N 0.942 121.173 120.200 0.052 0.000 2.110 487 E HA -0.235 4.117 4.350 0.003 0.000 0.193 487 E C 2.189 178.902 176.600 0.187 0.000 0.988 487 E CA 1.271 57.734 56.400 0.106 0.000 0.804 487 E CB 0.028 29.759 29.700 0.052 0.000 0.745 487 E HN 0.491 nan 8.360 nan 0.000 0.458 488 K N 0.151 120.640 120.400 0.148 0.000 2.025 488 K HA -0.095 4.227 4.320 0.003 0.000 0.207 488 K C 2.221 178.937 176.600 0.193 0.000 1.049 488 K CA 1.134 57.507 56.287 0.143 0.000 0.933 488 K CB -0.084 32.477 32.500 0.101 0.000 0.714 488 K HN -0.044 nan 8.250 nan 0.000 0.438 489 V N 1.039 121.108 119.914 0.258 0.000 2.343 489 V HA -0.230 3.892 4.120 0.003 0.000 0.247 489 V C 1.975 178.321 176.094 0.421 0.000 1.051 489 V CA 1.625 64.130 62.300 0.341 0.000 1.036 489 V CB -0.506 31.584 31.823 0.445 0.000 0.654 489 V HN 0.233 nan 8.190 nan 0.000 0.451 490 F N 0.874 120.974 119.950 0.250 0.000 2.216 490 F HA -0.141 4.388 4.527 0.003 0.000 0.300 490 F C 2.560 178.481 175.800 0.202 0.000 1.085 490 F CA 1.579 59.716 58.000 0.229 0.000 1.326 490 F CB -0.256 38.818 39.000 0.123 0.000 1.027 490 F HN -0.079 nan 8.300 nan 0.000 0.497 491 R N -0.043 120.583 120.500 0.210 0.000 2.083 491 R HA -0.175 4.167 4.340 0.003 0.000 0.237 491 R C 2.156 178.439 176.300 -0.028 0.000 1.137 491 R CA 2.021 58.172 56.100 0.085 0.000 0.951 491 R CB -0.762 29.605 30.300 0.113 0.000 0.851 491 R HN 0.271 nan 8.270 nan 0.000 0.434 492 V N -0.117 119.799 119.914 0.004 0.000 2.287 492 V HA -0.276 3.845 4.120 0.003 0.000 0.248 492 V C 1.928 177.927 176.094 -0.158 0.000 1.053 492 V CA 1.804 64.058 62.300 -0.078 0.000 1.027 492 V CB -0.727 31.035 31.823 -0.103 0.000 0.646 492 V HN 0.321 nan 8.190 nan 0.000 0.447 493 Y N 0.543 120.746 120.300 -0.161 0.000 2.274 493 Y HA -0.185 4.367 4.550 0.002 0.000 0.290 493 Y C 2.496 178.225 175.900 -0.284 0.000 1.145 493 Y CA 1.722 59.702 58.100 -0.200 0.000 1.203 493 Y CB -0.683 37.660 38.460 -0.194 0.000 0.984 493 Y HN 0.311 nan 8.280 nan 0.000 0.533 494 N N 0.194 118.723 118.700 -0.286 0.000 2.025 494 N HA -0.236 4.506 4.740 0.003 0.000 0.194 494 N C 1.430 176.868 175.510 -0.120 0.000 1.044 494 N CA 1.701 54.588 53.050 -0.271 0.000 0.851 494 N CB -0.062 38.265 38.487 -0.267 0.000 1.036 494 N HN 0.333 nan 8.380 nan 0.000 0.422 495 E N 0.169 120.312 120.200 -0.094 0.000 2.208 495 E HA 0.010 4.361 4.350 0.003 0.000 0.193 495 E C 1.661 178.219 176.600 -0.069 0.000 0.988 495 E CA 0.622 56.984 56.400 -0.063 0.000 0.828 495 E CB -0.035 29.637 29.700 -0.046 0.000 0.763 495 E HN 0.386 nan 8.360 nan 0.000 0.478 496 A N 0.158 122.922 122.820 -0.093 0.000 2.015 496 A HA 0.129 4.450 4.320 0.003 0.000 0.219 496 A C 1.918 179.440 177.584 -0.103 0.000 1.163 496 A CA 1.047 53.022 52.037 -0.104 0.000 0.646 496 A CB -0.752 18.159 19.000 -0.150 0.000 0.806 496 A HN 0.322 nan 8.150 nan 0.000 0.448 497 G N -1.556 107.196 108.800 -0.080 0.000 2.198 497 G HA2 -0.131 3.830 3.960 0.003 0.000 0.260 497 G HA3 -0.131 3.830 3.960 0.003 0.000 0.260 497 G C 0.792 175.635 174.900 -0.094 0.000 1.025 497 G CA 0.525 45.580 45.100 -0.075 0.000 0.769 497 G HN 1.380 nan 8.290 nan 0.000 0.507 498 V N -1.140 118.740 119.914 -0.058 0.000 0.690 498 V HA -0.417 3.705 4.120 0.003 0.000 0.092 498 V C 2.192 178.159 176.094 -0.212 0.000 0.789 498 V CA 3.859 66.141 62.300 -0.030 0.000 3.100 498 V CB -1.805 30.044 31.823 0.044 0.000 0.195 498 V HN 2.651 nan 8.190 nan 0.000 0.099 499 T N -0.450 113.942 114.554 -0.269 0.000 3.549 499 T HA -0.138 4.213 4.350 0.003 0.000 0.398 499 T C -0.277 173.607 174.700 -1.359 0.000 0.766 499 T CA 1.336 63.032 62.100 -0.674 0.000 2.007 499 T CB -2.397 66.067 68.868 -0.674 0.000 1.727 499 T HN 2.419 nan 8.240 nan 0.000 0.693 500 F N -3.649 116.314 119.950 0.022 0.000 2.168 500 F HA 0.090 4.619 4.527 0.003 0.000 0.408 500 F C 0.488 176.276 175.800 -0.021 0.000 1.284 500 F CA -0.309 57.695 58.000 0.006 0.000 1.258 500 F CB -2.347 36.647 39.000 -0.011 0.000 3.622 500 F HN 1.220 nan 8.300 nan 0.000 0.466 501 T N 0.000 114.639 114.554 0.141 0.000 3.816 501 T HA 0.000 4.352 4.350 0.003 0.000 0.228 501 T CA 0.000 62.110 62.100 0.016 0.000 1.349 501 T CB 0.000 68.897 68.868 0.048 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658