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_E 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 1.910 122.310 120.400 -0.001 0.000 2.373 2 D HA 0.446 5.090 4.640 0.007 0.000 0.227 2 D C 0.398 176.695 176.300 -0.006 0.000 1.091 2 D CA -0.145 53.853 54.000 -0.003 0.000 0.840 2 D CB 0.791 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 1.793 122.292 120.500 -0.003 0.000 2.827 3 R HA 0.080 4.424 4.340 0.007 0.000 0.269 3 R C 0.105 176.400 176.300 -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 4.119 4.350 0.007 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 27.933 29.700 -0.010 0.000 1.086 4 E HN 0.686 nan 8.360 nan 0.000 0.354 5 D N 0.406 120.794 120.400 -0.020 0.000 2.774 5 D HA -0.048 4.596 4.640 0.007 0.000 0.175 5 D C -1.041 175.241 176.300 -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 0.801 121.186 120.400 -0.026 0.000 2.346 6 D HA 0.439 5.083 4.640 0.007 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 -0.791 62.295 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 1.818 120.544 118.700 0.043 0.000 2.406 8 N HA -0.021 4.723 4.740 0.007 0.000 0.265 8 N C 0.868 176.489 175.510 0.184 0.000 1.203 8 N CA -0.054 53.062 53.050 0.109 0.000 0.945 8 N CB -0.079 38.470 38.487 0.103 0.000 1.165 8 N HN 0.443 nan 8.380 nan 0.000 0.485 9 F N 3.667 123.640 119.950 0.038 0.000 2.111 9 F HA -0.347 4.184 4.527 0.006 0.000 0.300 9 F C 1.481 177.317 175.800 0.062 0.000 1.088 9 F CA 1.233 59.258 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 1.028 121.067 119.950 0.147 0.000 2.163 10 F HA -0.153 4.377 4.527 0.006 0.000 0.297 10 F C 2.158 177.981 175.800 0.038 0.000 1.094 10 F CA 1.489 59.508 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 -0.278 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 -0.208 4.117 4.320 0.007 0.000 0.206 11 K C 2.160 178.677 176.600 -0.137 0.000 1.049 11 K CA 1.781 58.073 56.287 0.008 0.000 0.933 11 K CB -0.543 31.993 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 4.288 4.480 0.007 0.000 0.259 12 M C 1.596 177.561 176.300 -0.559 0.000 1.069 12 M CA 1.738 56.837 55.300 -0.334 0.000 1.110 12 M CB -0.076 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 0.752 120.507 119.914 -0.265 0.000 2.594 13 V HA -0.233 3.891 4.120 0.007 0.000 0.253 13 V C 2.068 178.079 176.094 -0.138 0.000 1.069 13 V CA 1.986 64.238 62.300 -0.079 0.000 1.082 13 V CB -0.987 30.906 31.823 0.117 0.000 0.680 13 V HN 0.547 nan 8.190 nan 0.000 0.469 14 E N 0.400 120.425 120.200 -0.291 0.000 2.110 14 E HA -0.143 4.211 4.350 0.007 0.000 0.193 14 E C 2.339 178.880 176.600 -0.099 0.000 0.988 14 E CA 1.184 57.443 56.400 -0.234 0.000 0.804 14 E CB -0.398 29.129 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 3.726 3.960 0.007 0.000 0.216 15 G HA3 -0.238 3.726 3.960 0.007 0.000 0.216 15 G C 1.366 176.203 174.900 -0.105 0.000 1.186 15 G CA 0.411 45.415 45.100 -0.160 0.000 0.779 15 G HN 0.196 nan 8.290 nan 0.000 0.543 16 F N -0.282 119.511 119.950 -0.261 0.000 2.120 16 F HA -0.130 4.401 4.527 0.006 0.000 0.300 16 F C 2.366 177.681 175.800 -0.808 0.000 1.095 16 F CA 1.005 58.662 58.000 -0.571 0.000 1.249 16 F CB -0.309 38.265 39.000 -0.710 0.000 0.995 16 F HN 0.172 nan 8.300 nan 0.000 0.480 17 F N 1.553 121.190 119.950 -0.522 0.000 2.075 17 F HA -0.255 4.275 4.527 0.005 0.000 0.297 17 F C 2.219 177.883 175.800 -0.228 0.000 1.113 17 F CA 1.822 59.599 58.000 -0.372 0.000 1.218 17 F CB -0.557 38.328 39.000 -0.193 0.000 0.984 17 F HN -0.137 nan 8.300 nan 0.000 0.472 18 D N 0.086 120.542 120.400 0.093 0.000 2.158 18 D HA -0.235 4.409 4.640 0.007 0.000 0.197 18 D C 2.337 178.567 176.300 -0.117 0.000 0.995 18 D CA 1.308 55.317 54.000 0.015 0.000 0.846 18 D CB -0.473 40.352 40.800 0.042 0.000 0.941 18 D HN 0.325 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 4.256 4.340 0.007 0.000 0.235 19 R C 2.321 178.501 176.300 -0.200 0.000 1.131 19 R CA 1.598 57.617 56.100 -0.135 0.000 0.960 19 R CB -0.416 29.825 30.300 -0.099 0.000 0.856 19 R HN 0.184 nan 8.270 nan 0.000 0.436 20 G N -0.133 108.501 108.800 -0.276 0.000 2.402 20 G HA2 -0.257 3.707 3.960 0.007 0.000 0.216 20 G HA3 -0.257 3.707 3.960 0.007 0.000 0.216 20 G C 1.514 176.197 174.900 -0.362 0.000 1.162 20 G CA 0.694 45.615 45.100 -0.299 0.000 0.777 20 G HN 0.467 nan 8.290 nan 0.000 0.539 21 A N 1.103 123.663 122.820 -0.435 0.000 1.917 21 A HA -0.098 4.226 4.320 0.007 0.000 0.219 21 A C 2.722 180.158 177.584 -0.247 0.000 1.182 21 A CA 2.530 54.340 52.037 -0.377 0.000 0.633 21 A CB -0.770 18.046 19.000 -0.307 0.000 0.819 21 A HN 0.354 nan 8.150 nan 0.000 0.448 22 S N 0.019 115.603 115.700 -0.192 0.000 2.351 22 S HA -0.160 4.314 4.470 0.007 0.000 0.220 22 S C 1.840 176.337 174.600 -0.172 0.000 1.035 22 S CA 1.554 59.669 58.200 -0.143 0.000 1.031 22 S CB -0.613 62.523 63.200 -0.108 0.000 0.928 22 S HN 0.535 nan 8.310 nan 0.000 0.433 23 I N 1.635 122.065 120.570 -0.232 0.000 2.194 23 I HA -0.170 4.004 4.170 0.007 0.000 0.246 23 I C 1.900 177.775 176.117 -0.405 0.000 1.093 23 I CA 1.200 62.300 61.300 -0.334 0.000 1.355 23 I CB -0.440 37.275 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 4.068 4.120 0.007 0.000 0.267 24 V C 2.149 178.123 176.094 -0.200 0.000 1.213 24 V CA 0.565 62.690 62.300 -0.293 0.000 1.149 24 V CB -0.614 31.038 31.823 -0.285 0.000 0.822 24 V HN 0.348 nan 8.190 nan 0.000 0.462 25 E N 1.329 121.416 120.200 -0.189 0.000 2.082 25 E HA -0.363 3.991 4.350 0.007 0.000 0.215 25 E C 1.909 178.441 176.600 -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 -0.086 120.277 120.400 -0.061 0.000 2.224 26 D HA -0.116 4.528 4.640 0.007 0.000 0.205 26 D C 1.873 178.159 176.300 -0.022 0.000 0.965 26 D CA 0.808 54.789 54.000 -0.031 0.000 0.852 26 D CB -0.005 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 0.471 120.865 120.400 -0.010 0.000 2.057 27 K HA -0.104 4.220 4.320 0.007 0.000 0.207 27 K C 2.152 178.730 176.600 -0.037 0.000 1.049 27 K CA 0.753 57.047 56.287 0.012 0.000 0.931 27 K CB -0.447 32.098 32.500 0.075 0.000 0.714 27 K HN 0.284 nan 8.250 nan 0.000 0.440 28 L N 0.632 121.777 121.223 -0.130 0.000 2.027 28 L HA -0.157 4.187 4.340 0.007 0.000 0.206 28 L C 2.527 179.332 176.870 -0.109 0.000 1.074 28 L CA 0.830 55.532 54.840 -0.230 0.000 0.745 28 L CB -0.519 41.177 42.059 -0.605 0.000 0.898 28 L HN -0.084 nan 8.230 nan 0.000 0.433 29 V N -0.140 119.719 119.914 -0.092 0.000 2.568 29 V HA -0.279 3.845 4.120 0.007 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 -0.476 31.332 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 4.169 4.350 0.007 0.000 0.191 30 E C 1.545 178.170 176.600 0.042 0.000 0.987 30 E CA 1.464 57.878 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 0.045 4.689 4.640 0.007 0.000 0.228 31 D C 0.083 176.465 176.300 0.137 0.000 1.120 31 D CA -0.187 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 0.157 121.461 121.223 0.134 0.000 2.540 32 L HA 0.320 4.664 4.340 0.007 0.000 0.215 32 L C 1.430 178.355 176.870 0.092 0.000 1.204 32 L CA 0.241 55.172 54.840 0.151 0.000 0.841 32 L CB 0.533 42.679 42.059 0.145 0.000 1.420 32 L HN -0.122 nan 8.230 nan 0.000 0.519 33 K N -1.391 119.053 120.400 0.072 0.000 2.608 33 K HA 0.154 4.478 4.320 0.007 0.000 0.209 33 K C -0.457 176.163 176.600 0.035 0.000 1.369 33 K CA 0.211 56.527 56.287 0.048 0.000 1.029 33 K CB 0.389 32.915 32.500 0.043 0.000 1.139 33 K HN 0.786 nan 8.250 nan 0.000 0.623 34 T N -1.719 112.855 114.554 0.032 0.000 2.856 34 T HA 0.536 4.890 4.350 0.007 0.000 0.283 34 T C 0.900 175.612 174.700 0.021 0.000 1.008 34 T CA -0.340 61.774 62.100 0.024 0.000 0.997 34 T CB 2.891 71.770 68.868 0.018 0.000 0.992 34 T HN 0.064 nan 8.240 nan 0.000 0.454 35 R N 2.019 122.530 120.500 0.017 0.000 2.567 35 R HA -0.286 4.058 4.340 0.007 0.000 0.270 35 R C 0.069 176.378 176.300 0.015 0.000 0.885 35 R CA 2.669 58.778 56.100 0.015 0.000 0.264 35 R CB -1.638 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 4.980 4.340 0.007 0.000 0.275 36 Q C -0.613 175.399 176.000 0.019 0.000 1.082 36 Q CA 0.149 55.962 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 -0.553 114.012 114.554 0.018 0.000 2.647 37 T HA 0.551 4.905 4.350 0.007 0.000 0.295 37 T C -1.863 172.847 174.700 0.017 0.000 1.126 37 T CA -0.193 61.919 62.100 0.021 0.000 1.040 37 T CB 0.946 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 4.375 4.340 0.007 0.000 0.152 38 Q C -0.351 175.658 176.000 0.015 0.000 0.497 38 Q CA 0.617 56.429 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 0.162 120.372 120.200 0.016 0.000 2.971 39 E HA -0.335 4.019 4.350 0.007 0.000 0.271 39 E C 0.856 177.467 176.600 0.019 0.000 1.053 39 E CA 1.383 57.793 56.400 0.016 0.000 0.817 39 E CB -0.696 29.011 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 4.267 4.340 0.007 0.000 0.202 40 Q C 1.862 177.882 176.000 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 0.295 120.716 120.400 0.036 0.000 2.015 41 K HA -0.265 4.059 4.320 0.007 0.000 0.216 41 K C 2.201 178.830 176.600 0.048 0.000 1.052 41 K CA 1.898 58.215 56.287 0.049 0.000 0.937 41 K CB -0.244 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 0.710 121.227 120.500 0.028 0.000 2.117 42 R HA -0.155 4.189 4.340 0.007 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 0.497 119.214 118.700 0.029 0.000 2.106 43 N HA -0.216 4.528 4.740 0.007 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 1.327 121.865 120.500 0.063 0.000 2.091 44 R HA -0.067 4.277 4.340 0.007 0.000 0.238 44 R C 1.806 178.191 176.300 0.142 0.000 1.136 44 R CA 1.349 57.504 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 -0.055 nan 8.270 nan 0.000 0.437 45 V N 1.699 121.696 119.914 0.139 0.000 2.295 45 V HA -0.220 3.904 4.120 0.007 0.000 0.246 45 V C 2.622 178.779 176.094 0.105 0.000 1.049 45 V CA 2.094 64.483 62.300 0.148 0.000 1.024 45 V CB -0.609 31.197 31.823 -0.029 0.000 0.648 45 V HN 0.402 nan 8.190 nan 0.000 0.447 46 R N 0.222 120.755 120.500 0.056 0.000 2.120 46 R HA -0.082 4.262 4.340 0.007 0.000 0.234 46 R C 2.400 178.741 176.300 0.069 0.000 1.123 46 R CA 1.352 57.483 56.100 0.051 0.000 0.975 46 R CB -0.906 29.413 30.300 0.032 0.000 0.866 46 R HN 0.604 nan 8.270 nan 0.000 0.446 47 G N 1.727 110.571 108.800 0.073 0.000 2.453 47 G HA2 -0.219 3.745 3.960 0.007 0.000 0.215 47 G HA3 -0.219 3.745 3.960 0.007 0.000 0.215 47 G C 1.551 176.485 174.900 0.057 0.000 1.201 47 G CA 0.469 45.605 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 3.972 4.170 0.007 0.000 0.246 48 I C 2.745 178.875 176.117 0.022 0.000 1.093 48 I CA 0.814 62.138 61.300 0.040 0.000 1.355 48 I CB -0.268 37.833 38.000 0.168 0.000 1.046 48 I HN 0.118 nan 8.210 nan 0.000 0.413 49 L N 0.051 121.356 121.223 0.137 0.000 2.127 49 L HA -0.206 4.138 4.340 0.007 0.000 0.211 49 L C 2.704 179.650 176.870 0.127 0.000 1.089 49 L CA 1.348 56.308 54.840 0.200 0.000 0.757 49 L CB -0.529 41.659 42.059 0.215 0.000 0.899 49 L HN 0.169 nan 8.230 nan 0.000 0.434 50 R N -0.227 120.311 120.500 0.065 0.000 2.148 50 R HA -0.056 4.288 4.340 0.007 0.000 0.223 50 R C 2.223 178.513 176.300 -0.016 0.000 1.088 50 R CA 1.088 57.205 56.100 0.027 0.000 0.985 50 R CB -0.216 30.101 30.300 0.029 0.000 0.880 50 R HN 0.391 nan 8.270 nan 0.000 0.451 51 I N 0.425 120.968 120.570 -0.045 0.000 2.286 51 I HA -0.225 3.949 4.170 0.007 0.000 0.245 51 I C 2.136 178.181 176.117 -0.119 0.000 1.104 51 I CA 1.174 62.425 61.300 -0.080 0.000 1.397 51 I CB -0.169 37.764 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 3.894 4.170 0.007 0.000 0.248 52 I C 2.523 178.630 176.117 -0.018 0.000 1.115 52 I CA 1.288 62.553 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 0.753 121.051 120.400 -0.170 0.000 2.044 53 K HA -0.174 4.150 4.320 0.007 0.000 0.210 53 K C -0.539 176.103 176.600 0.070 0.000 1.049 53 K CA 1.825 57.983 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 -0.520 176.763 177.300 -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 -2.848 116.298 119.300 -0.255 0.000 3.142 55 C HA -0.012 4.452 4.460 0.007 0.000 0.355 55 C C 0.163 175.081 174.990 -0.120 0.000 0.970 55 C CA -0.616 58.283 59.018 -0.199 0.000 1.412 55 C CB -2.165 25.547 27.740 -0.047 0.000 1.758 55 C HN 0.483 nan 8.230 nan 0.000 0.427 56 N N 1.152 119.799 118.700 -0.089 0.000 2.362 56 N HA 0.275 5.019 4.740 0.007 0.000 0.204 56 N C -0.284 174.985 175.510 -0.403 0.000 1.166 56 N CA 0.194 53.149 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 -1.394 117.775 119.070 0.164 0.000 3.151 57 H HA 0.368 4.928 4.556 0.007 0.000 0.333 57 H C -1.754 173.747 175.328 0.288 0.000 1.093 57 H CA -0.849 55.365 56.048 0.277 0.000 1.342 57 H CB 1.527 31.518 29.762 0.381 0.000 1.983 57 H HN -0.187 nan 8.280 nan 0.000 0.503 58 V N 3.523 123.628 119.914 0.319 0.000 2.577 58 V HA 0.210 4.334 4.120 0.007 0.000 0.294 58 V C -1.023 175.072 176.094 0.001 0.000 1.052 58 V CA -0.528 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 4.778 125.839 121.223 -0.270 0.000 2.275 59 L HA 0.743 5.087 4.340 0.007 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 1.727 43.131 42.059 -1.092 0.000 1.193 59 L HN 0.689 nan 8.230 nan 0.000 0.426 60 S N 5.708 121.388 115.700 -0.034 0.000 2.449 60 S HA 0.795 5.269 4.470 0.007 0.000 0.310 60 S C -0.645 173.898 174.600 -0.094 0.000 1.096 60 S CA -0.604 57.602 58.200 0.009 0.000 1.095 60 S CB 1.462 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 1.521 122.656 121.223 -0.147 0.000 2.271 61 L HA 0.807 5.151 4.340 0.007 0.000 0.265 61 L C 0.167 177.043 176.870 0.011 0.000 1.013 61 L CA -0.386 54.450 54.840 -0.008 0.000 0.820 61 L CB 1.612 43.748 42.059 0.130 0.000 1.352 61 L HN 0.649 nan 8.230 nan 0.000 0.443 62 S N 0.221 116.003 115.700 0.136 0.000 2.562 62 S HA 0.804 5.278 4.470 0.007 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 0.057 0.000 0.933 62 S CB 1.229 64.428 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 5.219 4.527 0.006 0.000 0.318 63 F C -3.136 172.694 175.800 0.049 0.000 1.135 63 F CA -1.940 56.068 58.000 0.012 0.000 1.015 63 F CB 1.037 40.052 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 -0.963 176.542 177.300 0.341 0.000 1.230 64 P CA -0.173 63.052 63.100 0.209 0.000 0.788 64 P CB 2.637 34.436 31.700 0.165 0.000 0.949 65 I N 0.677 121.452 120.570 0.343 0.000 2.752 65 I HA 0.362 4.536 4.170 0.007 0.000 0.295 65 I C -1.022 175.094 176.117 -0.003 0.000 1.219 65 I CA -1.370 60.040 61.300 0.184 0.000 1.030 65 I CB 2.689 40.719 38.000 0.050 0.000 1.259 65 I HN 0.268 nan 8.210 nan 0.000 0.423 66 R N 6.921 127.237 120.500 -0.306 0.000 2.202 66 R HA 0.452 4.796 4.340 0.007 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 2.574 122.937 120.500 -0.227 0.000 2.896 67 R HA 0.052 4.396 4.340 0.007 0.000 0.283 67 R C -0.160 176.057 176.300 -0.139 0.000 1.201 67 R CA -0.423 55.606 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 1.139 121.482 120.400 -0.095 0.000 2.494 68 D HA 0.040 4.684 4.640 0.007 0.000 0.249 68 D C -0.449 175.796 176.300 -0.092 0.000 1.223 68 D CA 0.652 54.599 54.000 -0.087 0.000 0.865 68 D CB -0.268 40.497 40.800 -0.057 0.000 0.974 68 D HN 0.384 nan 8.370 nan 0.000 0.491 69 D N -2.251 118.080 120.400 -0.116 0.000 3.709 69 D HA 0.154 4.798 4.640 0.007 0.000 0.246 69 D C 1.050 177.272 176.300 -0.131 0.000 1.445 69 D CA -0.208 53.730 54.000 -0.103 0.000 0.861 69 D CB -0.345 40.408 40.800 -0.078 0.000 1.433 69 D HN 0.124 nan 8.370 nan 0.000 0.723 70 G N 2.235 110.922 108.800 -0.188 0.000 5.218 70 G HA2 -0.449 3.515 3.960 0.007 0.000 0.342 70 G HA3 -0.449 3.515 3.960 0.007 0.000 0.342 70 G C 0.555 175.258 174.900 -0.327 0.000 1.391 70 G CA 1.358 46.306 45.100 -0.253 0.000 1.096 70 G HN 1.420 nan 8.290 nan 0.000 0.831 71 S N 0.705 116.309 115.700 -0.160 0.000 4.268 71 S HA -0.114 4.360 4.470 0.007 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 -1.121 62.042 63.200 -0.062 0.000 1.853 71 S HN 0.698 nan 8.310 nan 0.000 0.331 72 W N 2.004 123.296 121.300 -0.014 0.000 2.210 72 W HA 0.408 5.072 4.660 0.007 0.000 0.330 72 W C 0.993 177.498 176.519 -0.023 0.000 1.334 72 W CA -0.089 57.247 57.345 -0.015 0.000 1.227 72 W CB 0.458 29.910 29.460 -0.013 0.000 1.178 72 W HN 0.685 nan 8.180 nan 0.000 0.560 73 E N 2.077 122.408 120.200 0.218 0.000 2.272 73 E HA 0.402 4.756 4.350 0.007 0.000 0.269 73 E C -1.588 175.048 176.600 0.060 0.000 0.877 73 E CA -0.712 55.750 56.400 0.103 0.000 0.755 73 E CB 1.822 31.560 29.700 0.063 0.000 1.192 73 E HN 0.153 nan 8.360 nan 0.000 0.422 74 V N 5.753 125.664 119.914 -0.005 0.000 2.364 74 V HA 0.258 4.382 4.120 0.007 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 2.709 123.002 120.570 -0.461 0.000 2.498 75 I HA 0.653 4.827 4.170 0.007 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 1.393 38.996 38.000 -0.661 0.000 1.362 75 I HN 0.588 nan 8.210 nan 0.000 0.471 76 E N 3.670 123.674 120.200 -0.326 0.000 2.214 76 E HA 0.746 5.100 4.350 0.007 0.000 0.274 76 E C -0.410 176.006 176.600 -0.306 0.000 0.977 76 E CA -1.040 55.193 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 1.073 109.640 108.800 -0.389 0.000 2.692 77 G HA2 0.583 4.547 3.960 0.007 0.000 0.291 77 G HA3 0.583 4.547 3.960 0.007 0.000 0.291 77 G C -1.877 172.752 174.900 -0.452 0.000 1.423 77 G CA -0.489 44.478 45.100 -0.221 0.000 0.843 77 G HN 0.385 nan 8.290 nan 0.000 0.486 78 Y N -1.132 119.377 120.300 0.347 0.000 2.670 78 Y HA 0.841 5.395 4.550 0.007 0.000 0.334 78 Y C -0.077 175.977 175.900 0.257 0.000 1.185 78 Y CA -1.203 57.022 58.100 0.210 0.000 1.053 78 Y CB 2.681 41.204 38.460 0.105 0.000 1.298 78 Y HN 0.717 nan 8.280 nan 0.000 0.459 79 R N 1.040 121.702 120.500 0.270 0.000 2.542 79 R HA 0.822 5.166 4.340 0.007 0.000 0.284 79 R C -2.076 174.358 176.300 0.223 0.000 1.167 79 R CA -0.299 55.941 56.100 0.233 0.000 1.000 79 R CB 1.176 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 3.856 126.815 122.820 0.231 0.000 2.317 80 A HA 0.527 4.851 4.320 0.007 0.000 0.327 80 A C -0.896 176.836 177.584 0.247 0.000 1.178 80 A CA -0.622 51.553 52.037 0.230 0.000 0.817 80 A CB 1.227 20.305 19.000 0.131 0.000 1.189 80 A HN 0.723 nan 8.150 nan 0.000 0.489 81 Q N 1.357 121.330 119.800 0.289 0.000 2.425 81 Q HA 0.195 4.539 4.340 0.007 0.000 0.254 81 Q C 0.072 176.107 176.000 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 30.081 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 4.655 4.556 0.007 0.000 0.301 82 H C 0.044 175.300 175.328 -0.120 0.000 1.074 82 H CA 1.140 57.150 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 -2.008 113.603 115.700 -0.149 0.000 2.607 83 S HA 0.311 4.785 4.470 0.007 0.000 0.273 83 S C -1.402 172.970 174.600 -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 0.938 120.059 119.070 0.085 0.000 2.750 84 H HA 0.235 4.795 4.556 0.006 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 0.866 120.692 119.800 0.043 0.000 2.297 85 Q HA 0.018 4.362 4.340 0.007 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 -0.102 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 0.071 120.585 120.500 0.023 0.000 2.750 86 R HA 0.363 4.707 4.340 0.007 0.000 0.281 86 R C 0.316 176.668 176.300 0.087 0.000 0.972 86 R CA -0.289 55.834 56.100 0.037 0.000 0.912 86 R CB 1.619 31.932 30.300 0.022 0.000 1.187 86 R HN 0.011 nan 8.270 nan 0.000 0.464 87 T N 2.439 117.055 114.554 0.103 0.000 2.688 87 T HA 0.049 4.403 4.350 0.007 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 -0.452 176.800 177.300 -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 -0.074 0.000 0.770 89 C N 4.804 124.052 119.300 -0.087 0.000 2.689 89 C HA 0.269 4.733 4.460 0.007 0.000 0.409 89 C C 1.003 175.864 174.990 -0.214 0.000 1.293 89 C CA 0.416 59.374 59.018 -0.100 0.000 2.136 89 C CB -0.890 26.795 27.740 -0.091 0.000 2.719 89 C HN 0.580 nan 8.230 nan 0.000 0.644 90 K N 0.622 120.914 120.400 -0.179 0.000 2.468 90 K HA 0.668 4.992 4.320 0.007 0.000 0.252 90 K C -0.581 175.964 176.600 -0.092 0.000 0.932 90 K CA -0.042 56.101 56.287 -0.240 0.000 0.794 90 K CB 1.703 33.951 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 -0.071 0.000 2.442 91 G HA2 0.450 4.414 3.960 0.007 0.000 0.296 91 G HA3 0.450 4.414 3.960 0.007 0.000 0.296 91 G C -0.758 174.140 174.900 -0.003 0.000 1.564 91 G CA -0.456 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 -1.096 107.710 108.800 0.009 0.000 2.588 92 G HA2 0.581 4.545 3.960 0.007 0.000 0.278 92 G HA3 0.581 4.545 3.960 0.007 0.000 0.278 92 G C -0.312 174.613 174.900 0.043 0.000 1.307 92 G CA -0.667 44.438 45.100 0.010 0.000 1.016 92 G HN 0.737 nan 8.290 nan 0.000 0.503 93 I N -0.011 120.570 120.570 0.019 0.000 2.439 93 I HA 0.328 4.502 4.170 0.007 0.000 0.285 93 I C 0.043 176.130 176.117 -0.051 0.000 1.021 93 I CA -0.572 60.754 61.300 0.044 0.000 1.091 93 I CB 2.027 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 4.699 4.340 0.007 0.000 0.336 94 R C -1.576 174.847 176.300 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 2.774 123.074 120.300 -0.000 0.000 2.477 95 Y HA 0.324 4.878 4.550 0.007 0.000 0.349 95 Y C 0.279 176.183 175.900 0.007 0.000 0.977 95 Y CA -0.635 57.449 58.100 -0.026 0.000 1.214 95 Y CB 1.041 39.482 38.460 -0.031 0.000 1.124 95 Y HN 0.614 nan 8.280 nan 0.000 0.521 96 S N 0.750 116.550 115.700 0.167 0.000 2.565 96 S HA 0.325 4.799 4.470 0.007 0.000 0.269 96 S C 0.483 175.139 174.600 0.093 0.000 1.153 96 S CA -0.198 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 -0.697 113.909 114.554 0.087 0.000 3.129 97 T HA 0.250 4.604 4.350 0.007 0.000 0.251 97 T C 0.018 174.765 174.700 0.078 0.000 1.117 97 T CA 0.518 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 1.293 121.744 120.400 0.086 0.000 2.398 98 D HA 0.162 4.806 4.640 0.007 0.000 0.210 98 D C 0.796 177.149 176.300 0.090 0.000 1.094 98 D CA -0.183 53.867 54.000 0.084 0.000 0.839 98 D CB 0.623 41.474 40.800 0.086 0.000 0.963 98 D HN 0.457 nan 8.370 nan 0.000 0.506 99 V N 1.106 121.082 119.914 0.103 0.000 2.585 99 V HA 0.425 4.549 4.120 0.007 0.000 0.296 99 V C 0.044 176.167 176.094 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 32.739 31.823 0.159 0.000 0.953 99 V HN 0.169 nan 8.190 nan 0.000 0.483 100 S N 3.973 119.617 115.700 -0.093 0.000 2.618 100 S HA 0.500 4.974 4.470 0.007 0.000 0.277 100 S C 0.417 174.713 174.600 -0.507 0.000 1.138 100 S CA -0.136 57.902 58.200 -0.269 0.000 0.844 100 S CB 1.508 64.645 63.200 -0.104 0.000 1.127 100 S HN 0.984 nan 8.310 nan 0.000 0.474 101 V N 1.291 120.792 119.914 -0.688 0.000 2.469 101 V HA -0.141 3.983 4.120 0.007 0.000 0.251 101 V C 1.850 177.777 176.094 -0.279 0.000 1.064 101 V CA 2.446 64.411 62.300 -0.559 0.000 1.066 101 V CB -1.255 30.344 31.823 -0.373 0.000 0.667 101 V HN 0.905 nan 8.190 nan 0.000 0.461 102 D N -0.580 119.707 120.400 -0.188 0.000 2.194 102 D HA -0.117 4.528 4.640 0.007 0.000 0.204 102 D C 2.240 178.516 176.300 -0.040 0.000 0.964 102 D CA 0.910 54.853 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 -0.138 4.216 4.350 0.007 0.000 0.191 103 E C 1.915 178.447 176.600 -0.113 0.000 0.985 103 E CA 0.680 57.073 56.400 -0.012 0.000 0.801 103 E CB 0.186 29.937 29.700 0.084 0.000 0.750 103 E HN 0.063 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 3.893 4.120 0.007 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 0.015 120.389 120.400 -0.042 0.000 2.103 105 K HA -0.007 4.317 4.320 0.007 0.000 0.204 105 K C 2.282 179.010 176.600 0.213 0.000 1.052 105 K CA 1.260 57.577 56.287 0.050 0.000 0.945 105 K CB -0.359 32.041 32.500 -0.168 0.000 0.722 105 K HN 0.465 nan 8.250 nan 0.000 0.443 106 A N 1.306 124.156 122.820 0.050 0.000 1.835 106 A HA -0.155 4.169 4.320 0.007 0.000 0.215 106 A C 1.966 179.350 177.584 -0.333 0.000 1.199 106 A CA 1.223 53.122 52.037 -0.231 0.000 0.615 106 A CB -0.661 17.736 19.000 -1.004 0.000 0.838 106 A HN 0.084 nan 8.150 nan 0.000 0.444 107 L N -0.190 120.782 121.223 -0.418 0.000 2.081 107 L HA -0.213 4.131 4.340 0.007 0.000 0.212 107 L C 2.983 179.797 176.870 -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 40.449 42.059 -0.106 0.000 0.893 107 L HN 0.462 nan 8.230 nan 0.000 0.433 108 A N -0.671 122.119 122.820 -0.049 0.000 1.902 108 A HA -0.208 4.116 4.320 0.007 0.000 0.217 108 A C 2.467 179.956 177.584 -0.160 0.000 1.181 108 A CA 2.077 54.103 52.037 -0.018 0.000 0.623 108 A CB -0.745 18.306 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 -0.235 0.000 2.368 109 S HA -0.114 4.360 4.470 0.007 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 -0.750 0.000 0.999 109 S CB -0.826 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 0.510 121.659 121.223 -0.122 0.000 2.012 110 L HA -0.112 4.232 4.340 0.007 0.000 0.210 110 L C 2.952 179.782 176.870 -0.067 0.000 1.073 110 L CA 1.247 56.114 54.840 0.046 0.000 0.748 110 L CB -0.716 41.408 42.059 0.109 0.000 0.891 110 L HN 0.294 nan 8.230 nan 0.000 0.431 111 M N -0.621 118.913 119.600 -0.108 0.000 2.144 111 M HA -0.222 4.262 4.480 0.007 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 -0.085 0.000 1.095 111 M CB -1.419 31.145 32.600 -0.060 0.000 1.365 111 M HN 0.386 nan 8.290 nan 0.000 0.406 112 T N -0.901 113.470 114.554 -0.305 0.000 2.904 112 T HA -0.113 4.241 4.350 0.007 0.000 0.267 112 T C 1.707 176.262 174.700 -0.242 0.000 1.059 112 T CA 1.019 62.931 62.100 -0.314 0.000 1.137 112 T CB -0.170 68.449 68.868 -0.415 0.000 0.879 112 T HN 0.436 nan 8.240 nan 0.000 0.467 113 Y N 1.611 121.872 120.300 -0.065 0.000 2.243 113 Y HA 0.089 4.643 4.550 0.006 0.000 0.293 113 Y C 2.620 178.457 175.900 -0.105 0.000 1.124 113 Y CA 1.038 59.087 58.100 -0.084 0.000 1.159 113 Y CB -0.068 38.291 38.460 -0.168 0.000 1.008 113 Y HN 0.291 nan 8.280 nan 0.000 0.527 114 K N -0.215 120.208 120.400 0.038 0.000 2.097 114 K HA -0.149 4.175 4.320 0.007 0.000 0.206 114 K C 1.931 178.534 176.600 0.004 0.000 1.049 114 K CA 1.782 58.074 56.287 0.009 0.000 0.933 114 K CB -0.960 31.541 32.500 0.001 0.000 0.717 114 K HN 0.221 nan 8.250 nan 0.000 0.442 115 C N 1.017 120.315 119.300 -0.004 0.000 2.411 115 C HA 0.001 4.465 4.460 0.007 0.000 0.279 115 C C 3.012 177.985 174.990 -0.029 0.000 1.288 115 C CA 0.901 59.904 59.018 -0.025 0.000 1.764 115 C CB -1.072 26.662 27.740 -0.010 0.000 1.974 115 C HN 0.716 nan 8.230 nan 0.000 0.498 116 A N -0.198 122.633 122.820 0.018 0.000 1.898 116 A HA -0.016 4.308 4.320 0.007 0.000 0.214 116 A C 2.279 179.877 177.584 0.023 0.000 1.183 116 A CA 1.654 53.713 52.037 0.036 0.000 0.622 116 A CB -0.693 18.369 19.000 0.104 0.000 0.824 116 A HN 0.311 nan 8.150 nan 0.000 0.444 117 V N -0.691 119.238 119.914 0.024 0.000 2.233 117 V HA -0.216 3.908 4.120 0.007 0.000 0.247 117 V C 2.269 178.387 176.094 0.040 0.000 1.050 117 V CA 2.128 64.445 62.300 0.027 0.000 1.010 117 V CB -0.573 31.273 31.823 0.039 0.000 0.637 117 V HN 0.329 nan 8.190 nan 0.000 0.444 118 V N 0.523 120.461 119.914 0.040 0.000 3.636 118 V HA 0.053 4.177 4.120 0.007 0.000 0.279 118 V C 0.676 176.769 176.094 -0.003 0.000 1.263 118 V CA 0.763 63.084 62.300 0.035 0.000 1.182 118 V CB -1.270 30.565 31.823 0.021 0.000 0.955 118 V HN 0.948 nan 8.190 nan 0.000 0.443 119 D N 0.407 120.794 120.400 -0.020 0.000 2.980 119 D HA -0.184 4.460 4.640 0.007 0.000 0.218 119 D C -0.615 175.598 176.300 -0.144 0.000 1.225 119 D CA 0.794 54.763 54.000 -0.052 0.000 0.804 119 D CB -0.740 40.058 40.800 -0.002 0.000 0.906 119 D HN 0.248 nan 8.370 nan 0.000 0.396 120 V N 4.100 123.844 119.914 -0.283 0.000 2.604 120 V HA 0.544 4.668 4.120 0.007 0.000 0.305 120 V C -1.777 173.899 176.094 -0.697 0.000 1.043 120 V CA -1.199 60.700 62.300 -0.667 0.000 0.888 120 V CB 2.344 33.828 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 62.849 63.100 -0.593 0.000 1.051 121 P CB -0.542 30.913 31.700 -0.408 0.000 1.929 122 F N 0.000 119.863 119.950 -0.146 0.000 2.608 122 F HA 0.522 5.053 4.527 0.006 0.000 0.309 122 F C 1.052 176.807 175.800 -0.075 0.000 1.103 122 F CA -1.282 56.660 58.000 -0.096 0.000 0.954 122 F CB 2.228 41.167 39.000 -0.102 0.000 1.267 122 F HN 0.061 nan 8.300 nan 0.000 0.444 123 G N 0.556 109.438 108.800 0.137 0.000 2.580 123 G HA2 0.501 4.465 3.960 0.007 0.000 0.278 123 G HA3 0.501 4.465 3.960 0.007 0.000 0.278 123 G C -0.210 174.696 174.900 0.009 0.000 1.212 123 G CA -0.482 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 -1.496 107.285 108.800 -0.032 0.000 2.448 124 G HA2 0.726 4.690 3.960 0.007 0.000 0.285 124 G HA3 0.726 4.690 3.960 0.007 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 1.381 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 5.195 4.320 0.007 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 0.960 nan 8.150 nan 0.000 0.411 126 K N -0.375 120.076 120.400 0.085 0.000 2.578 126 K HA 0.794 5.118 4.320 0.007 0.000 0.269 126 K C -1.440 175.250 176.600 0.149 0.000 0.941 126 K CA 0.533 56.873 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 1.983 nan 8.250 nan 0.000 0.422 127 A N 1.324 124.251 122.820 0.178 0.000 2.475 127 A HA 0.898 5.222 4.320 0.007 0.000 0.301 127 A C -0.804 176.931 177.584 0.251 0.000 1.059 127 A CA -0.297 51.908 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 -0.718 108.255 108.800 0.288 0.000 2.660 128 G HA2 0.603 4.567 3.960 0.007 0.000 0.294 128 G HA3 0.603 4.567 3.960 0.007 0.000 0.294 128 G C -1.795 173.166 174.900 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 1.226 121.142 119.914 0.003 0.000 2.419 129 V HA 0.311 4.435 4.120 0.007 0.000 0.287 129 V C 0.404 176.424 176.094 -0.124 0.000 1.017 129 V CA -0.934 61.217 62.300 -0.248 0.000 0.844 129 V CB 1.550 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 6.201 126.573 120.400 -0.046 0.000 2.024 130 K HA 0.171 4.495 4.320 0.007 0.000 0.210 130 K C -0.245 176.324 176.600 -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 32.048 32.500 0.072 0.000 1.179 130 K HN 0.764 nan 8.250 nan 0.000 0.230 131 I N -1.798 118.733 120.570 -0.065 0.000 3.102 131 I HA 0.339 4.513 4.170 0.007 0.000 0.310 131 I C -1.396 174.751 176.117 0.051 0.000 1.246 131 I CA -1.245 60.025 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 0.065 nan 8.210 nan 0.000 0.451 132 N N 3.191 121.988 118.700 0.162 0.000 2.558 132 N HA 0.441 5.185 4.740 0.007 0.000 0.242 132 N C -2.135 173.520 175.510 0.241 0.000 0.979 132 N CA -1.870 51.282 53.050 0.170 0.000 0.931 132 N CB 1.445 40.022 38.487 0.149 0.000 1.122 132 N HN 0.390 nan 8.380 nan 0.000 0.508 133 P HA -0.214 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 1.344 64.572 63.100 0.214 0.000 0.834 133 P CB 0.237 32.064 31.700 0.212 0.000 0.783 134 K N -1.123 119.388 120.400 0.185 0.000 2.281 134 K HA -0.098 4.226 4.320 0.007 0.000 0.203 134 K C 0.761 177.430 176.600 0.115 0.000 1.046 134 K CA 1.019 57.387 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 -0.331 118.457 118.700 0.147 0.000 2.276 135 N HA 0.052 4.796 4.740 0.007 0.000 0.212 135 N C -1.067 174.292 175.510 -0.252 0.000 1.127 135 N CA 0.277 53.292 53.050 -0.059 0.000 0.834 135 N CB 0.416 38.797 38.487 -0.175 0.000 1.014 135 N HN 0.079 nan 8.380 nan 0.000 0.491 136 Y N -0.408 119.898 120.300 0.011 0.000 2.492 136 Y HA 0.285 4.839 4.550 0.007 0.000 0.346 136 Y C 0.754 176.663 175.900 0.016 0.000 0.997 136 Y CA -1.465 56.635 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 -2.139 112.497 114.554 0.137 0.000 2.795 137 T HA 0.004 4.358 4.350 0.007 0.000 0.314 137 T C 0.560 175.333 174.700 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 0.529 121.000 120.400 0.118 0.000 2.309 138 D HA -0.056 4.588 4.640 0.007 0.000 0.212 138 D C 1.826 178.172 176.300 0.077 0.000 0.968 138 D CA 1.278 55.379 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 -0.112 120.093 120.200 0.009 0.000 2.460 139 E HA -0.015 4.339 4.350 0.007 0.000 0.200 139 E C 1.136 177.668 176.600 -0.112 0.000 1.011 139 E CA 0.329 56.673 56.400 -0.093 0.000 0.912 139 E CB 0.117 29.781 29.700 -0.060 0.000 0.953 139 E HN -0.144 nan 8.360 nan 0.000 0.494 140 D N 0.701 121.085 120.400 -0.028 0.000 2.149 140 D HA -0.013 4.631 4.640 0.007 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 0.089 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 0.619 121.800 121.223 -0.069 0.000 2.093 141 L HA -0.107 4.237 4.340 0.007 0.000 0.208 141 L C 2.422 179.107 176.870 -0.308 0.000 1.085 141 L CA 0.946 55.726 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 0.581 120.358 120.200 -0.704 0.000 2.051 142 E HA -0.262 4.092 4.350 0.007 0.000 0.192 142 E C 2.147 178.416 176.600 -0.553 0.000 0.991 142 E CA 1.345 56.976 56.400 -1.282 0.000 0.799 142 E CB 0.130 29.049 29.700 -1.301 0.000 0.748 142 E HN 0.327 nan 8.360 nan 0.000 0.449 143 K N 0.139 120.348 120.400 -0.318 0.000 2.044 143 K HA -0.181 4.143 4.320 0.007 0.000 0.210 143 K C 2.225 178.801 176.600 -0.040 0.000 1.049 143 K CA 1.768 57.969 56.287 -0.143 0.000 0.927 143 K CB -0.230 32.216 32.500 -0.089 0.000 0.713 143 K HN 0.226 nan 8.250 nan 0.000 0.443 144 I N 0.669 121.208 120.570 -0.053 0.000 2.113 144 I HA -0.329 3.845 4.170 0.007 0.000 0.238 144 I C 2.888 179.088 176.117 0.139 0.000 1.070 144 I CA 1.842 63.172 61.300 0.050 0.000 1.332 144 I CB -0.743 37.141 38.000 -0.193 0.000 1.044 144 I HN 0.366 nan 8.210 nan 0.000 0.402 145 T N 1.234 115.862 114.554 0.124 0.000 2.684 145 T HA -0.226 4.128 4.350 0.007 0.000 0.267 145 T C 1.945 176.800 174.700 0.259 0.000 1.036 145 T CA 1.448 63.748 62.100 0.333 0.000 1.148 145 T CB -0.459 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 0.159 120.729 120.500 0.116 0.000 2.339 146 R HA 0.170 4.514 4.340 0.007 0.000 0.199 146 R C 2.318 178.637 176.300 0.031 0.000 1.018 146 R CA 0.767 56.919 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 0.379 120.890 120.500 0.019 0.000 2.206 147 R HA 0.064 4.408 4.340 0.007 0.000 0.198 147 R C 1.434 177.529 176.300 -0.342 0.000 0.986 147 R CA 0.350 56.379 56.100 -0.118 0.000 1.029 147 R CB -0.570 29.720 30.300 -0.018 0.000 0.966 147 R HN 0.198 nan 8.270 nan 0.000 0.487 148 F N 0.726 120.482 119.950 -0.324 0.000 2.259 148 F HA 0.001 4.532 4.527 0.007 0.000 0.298 148 F C 1.500 177.205 175.800 -0.159 0.000 1.088 148 F CA 1.666 59.468 58.000 -0.330 0.000 1.358 148 F CB -0.285 38.728 39.000 0.023 0.000 1.040 148 F HN -0.015 nan 8.300 nan 0.000 0.505 149 T N 0.774 115.307 114.554 -0.035 0.000 2.737 149 T HA -0.175 4.179 4.350 0.007 0.000 0.265 149 T C 2.109 176.757 174.700 -0.086 0.000 1.038 149 T CA 1.521 63.600 62.100 -0.035 0.000 1.144 149 T CB -0.177 68.748 68.868 0.094 0.000 0.866 149 T HN 0.123 nan 8.240 nan 0.000 0.434 150 M N 1.234 120.772 119.600 -0.104 0.000 2.117 150 M HA -0.042 4.442 4.480 0.007 0.000 0.262 150 M C 2.298 178.504 176.300 -0.156 0.000 1.065 150 M CA 1.376 56.613 55.300 -0.106 0.000 1.114 150 M CB -0.999 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 0.499 120.538 120.200 -0.269 0.000 2.058 151 E HA -0.128 4.226 4.350 0.007 0.000 0.194 151 E C 2.267 178.717 176.600 -0.250 0.000 0.997 151 E CA 1.139 57.365 56.400 -0.289 0.000 0.801 151 E CB -0.624 28.813 29.700 -0.438 0.000 0.746 151 E HN 0.513 nan 8.360 nan 0.000 0.450 152 L N 0.560 121.586 121.223 -0.328 0.000 2.017 152 L HA -0.156 4.188 4.340 0.007 0.000 0.208 152 L C 2.644 179.501 176.870 -0.020 0.000 1.073 152 L CA 1.178 55.894 54.840 -0.207 0.000 0.745 152 L CB -0.723 41.168 42.059 -0.280 0.000 0.894 152 L HN 0.060 nan 8.230 nan 0.000 0.432 153 A N 0.457 123.273 122.820 -0.006 0.000 1.873 153 A HA -0.257 4.067 4.320 0.007 0.000 0.218 153 A C 2.322 179.926 177.584 0.034 0.000 1.193 153 A CA 1.987 54.066 52.037 0.071 0.000 0.629 153 A CB -0.524 18.526 19.000 0.083 0.000 0.826 153 A HN 0.331 nan 8.150 nan 0.000 0.447 154 K N -0.659 119.733 120.400 -0.013 0.000 2.113 154 K HA -0.152 4.172 4.320 0.007 0.000 0.208 154 K C 0.796 177.403 176.600 0.012 0.000 1.047 154 K CA 1.368 57.646 56.287 -0.016 0.000 0.928 154 K CB -0.126 32.350 32.500 -0.041 0.000 0.716 154 K HN 0.240 nan 8.250 nan 0.000 0.446 155 K N -0.435 119.991 120.400 0.043 0.000 2.437 155 K HA 0.108 4.432 4.320 0.007 0.000 0.205 155 K C 0.628 177.348 176.600 0.199 0.000 1.026 155 K CA 0.359 56.715 56.287 0.114 0.000 1.153 155 K CB 0.821 33.386 32.500 0.109 0.000 0.863 155 K HN 0.364 nan 8.250 nan 0.000 0.502 156 G N 1.429 110.289 108.800 0.101 0.000 2.179 156 G HA2 -0.277 3.687 3.960 0.007 0.000 0.257 156 G HA3 -0.277 3.687 3.960 0.007 0.000 0.257 156 G C 0.208 175.051 174.900 -0.095 0.000 1.010 156 G CA -0.102 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 5.118 4.527 0.006 0.000 0.297 157 F C 0.982 176.734 175.800 -0.079 0.000 1.132 157 F CA -0.144 57.810 58.000 -0.077 0.000 1.372 157 F CB 0.493 39.446 39.000 -0.080 0.000 1.003 157 F HN 0.282 nan 8.300 nan 0.000 0.524 158 I N -0.243 120.339 120.570 0.019 0.000 2.731 158 I HA 0.601 4.775 4.170 0.007 0.000 0.289 158 I C -0.895 175.159 176.117 -0.105 0.000 1.399 158 I CA -0.181 61.087 61.300 -0.054 0.000 1.048 158 I CB 1.455 39.430 38.000 -0.041 0.000 1.345 158 I HN 0.064 nan 8.210 nan 0.000 0.425 159 G N 5.594 114.234 108.800 -0.267 0.000 2.384 159 G HA2 0.256 4.220 3.960 0.007 0.000 0.300 159 G HA3 0.256 4.220 3.960 0.007 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 1.837 179.099 177.300 -0.062 0.000 1.154 160 P CA 2.354 65.380 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 -1.739 107.041 108.800 -0.032 0.000 2.887 161 G HA2 0.049 4.014 3.960 0.007 0.000 0.211 161 G HA3 0.049 4.014 3.960 0.007 0.000 0.211 161 G C 1.250 176.133 174.900 -0.027 0.000 1.152 161 G CA 0.559 45.654 45.100 -0.007 0.000 0.769 161 G HN 0.340 nan 8.290 nan 0.000 0.541 162 V N -3.434 116.442 119.914 -0.064 0.000 2.911 162 V HA 0.387 4.511 4.120 0.007 0.000 0.237 162 V C -0.090 175.942 176.094 -0.104 0.000 1.156 162 V CA 0.604 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 -0.130 120.188 120.400 -0.137 0.000 2.861 163 D HA 0.420 5.064 4.640 0.007 0.000 0.216 163 D C -1.499 174.692 176.300 -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 43.108 40.800 -0.108 0.000 1.582 163 D HN 0.113 nan 8.370 nan 0.000 0.576 164 V N 5.177 124.956 119.914 -0.225 0.000 2.293 164 V HA 0.408 4.532 4.120 0.007 0.000 0.275 164 V C -1.993 173.998 176.094 -0.172 0.000 1.021 164 V CA -1.435 60.727 62.300 -0.231 0.000 0.815 164 V CB 1.178 32.814 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 -0.302 176.965 177.300 -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 -1.641 121.159 122.820 -0.033 0.000 2.515 166 A HA 0.612 4.936 4.320 0.007 0.000 0.292 166 A C -3.007 174.550 177.584 -0.045 0.000 1.065 166 A CA -1.117 50.895 52.037 -0.041 0.000 0.641 166 A CB 0.147 19.122 19.000 -0.040 0.000 1.306 166 A HN 0.204 nan 8.150 nan 0.000 0.441 167 P HA 0.547 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 -0.002 63.050 63.100 -0.081 0.000 0.793 167 P CB 0.634 32.284 31.700 -0.084 0.000 1.011 168 N N -1.663 116.994 118.700 -0.071 0.000 3.427 168 N HA 0.231 4.975 4.740 0.007 0.000 0.313 168 N C -1.202 174.285 175.510 -0.037 0.000 1.491 168 N CA -0.665 52.366 53.050 -0.033 0.000 0.870 168 N CB 0.297 38.779 38.487 -0.009 0.000 1.763 168 N HN 0.139 nan 8.380 nan 0.000 0.502 169 M N 1.649 121.251 119.600 0.003 0.000 2.487 169 M HA -0.079 4.405 4.480 0.007 0.000 0.398 169 M C 0.298 176.598 176.300 0.001 0.000 1.685 169 M CA 1.185 56.496 55.300 0.018 0.000 0.988 169 M CB -0.727 31.907 32.600 0.056 0.000 2.129 169 M HN 0.704 nan 8.290 nan 0.000 0.485 170 S N 0.113 115.808 115.700 -0.008 0.000 2.765 170 S HA -0.127 4.347 4.470 0.007 0.000 0.266 170 S C 0.368 174.918 174.600 -0.083 0.000 1.302 170 S CA 1.367 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 -1.672 112.776 114.554 -0.177 0.000 2.905 171 T HA 0.883 5.237 4.350 0.007 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 4.288 3.960 0.007 0.000 0.296 172 G HA3 0.324 4.288 3.960 0.007 0.000 0.296 172 G C 0.206 174.999 174.900 -0.178 0.000 1.240 172 G CA 0.074 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 -0.290 4.064 4.350 0.007 0.000 0.208 173 E C 2.362 178.813 176.600 -0.248 0.000 1.035 173 E CA 2.077 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 0.085 120.380 120.500 -0.341 0.000 2.070 174 R HA -0.167 4.177 4.340 0.007 0.000 0.233 174 R C 2.234 177.952 176.300 -0.970 0.000 1.137 174 R CA 1.910 57.637 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 0.391 120.179 120.200 -0.686 0.000 2.150 175 E HA -0.184 4.170 4.350 0.007 0.000 0.193 175 E C 1.985 178.507 176.600 -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 -0.032 0.000 0.752 175 E HN 0.374 nan 8.360 nan 0.000 0.466 176 M N 1.142 120.648 119.600 -0.157 0.000 2.279 176 M HA -0.051 4.433 4.480 0.007 0.000 0.264 176 M C 2.320 178.599 176.300 -0.036 0.000 1.062 176 M CA 1.002 56.264 55.300 -0.063 0.000 1.099 176 M CB -1.139 31.415 32.600 -0.075 0.000 1.394 176 M HN 0.072 nan 8.290 nan 0.000 0.426 177 S N -0.600 115.021 115.700 -0.132 0.000 2.371 177 S HA -0.104 4.370 4.470 0.007 0.000 0.224 177 S C 1.669 176.322 174.600 0.090 0.000 1.029 177 S CA 0.687 58.852 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 1.891 123.233 121.300 0.070 0.000 2.338 178 W HA -0.015 4.648 4.660 0.006 0.000 0.304 178 W C 2.126 178.699 176.519 0.090 0.000 1.212 178 W CA 0.191 57.584 57.345 0.080 0.000 1.264 178 W CB -1.335 28.180 29.460 0.091 0.000 1.142 178 W HN 0.354 nan 8.180 nan 0.000 0.512 179 I N 0.250 121.008 120.570 0.312 0.000 2.142 179 I HA -0.305 3.869 4.170 0.007 0.000 0.240 179 I C 2.582 178.810 176.117 0.185 0.000 1.078 179 I CA 1.720 63.155 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 4.016 4.320 0.007 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 -1.453 119.057 120.400 0.184 0.000 2.269 181 D HA -0.055 4.589 4.640 0.007 0.000 0.208 181 D C 1.798 178.172 176.300 0.124 0.000 0.963 181 D CA 1.622 55.721 54.000 0.165 0.000 0.864 181 D CB -0.081 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 4.260 4.350 0.007 0.000 0.262 182 T C 1.422 176.160 174.700 0.062 0.000 1.043 182 T CA 0.849 63.006 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 2.219 122.520 120.300 0.002 0.000 2.060 183 Y HA -0.036 4.518 4.550 0.007 0.000 0.276 183 Y C 2.634 178.504 175.900 -0.051 0.000 1.127 183 Y CA 1.340 59.424 58.100 -0.028 0.000 1.104 183 Y CB -0.870 37.567 38.460 -0.038 0.000 0.983 183 Y HN 0.156 nan 8.280 nan 0.000 0.483 184 A N -0.791 122.043 122.820 0.023 0.000 1.986 184 A HA -0.230 4.094 4.320 0.007 0.000 0.220 184 A C 2.333 179.867 177.584 -0.084 0.000 1.171 184 A CA 2.282 54.249 52.037 -0.116 0.000 0.640 184 A CB -1.123 17.675 19.000 -0.338 0.000 0.811 184 A HN 0.536 nan 8.150 nan 0.000 0.451 185 S N -1.252 114.424 115.700 -0.041 0.000 2.436 185 S HA -0.043 4.431 4.470 0.007 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 0.830 115.314 114.554 -0.116 0.000 2.947 186 T HA 0.249 4.603 4.350 0.007 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 2.456 122.852 120.570 -0.289 0.000 2.236 187 I HA 0.024 4.198 4.170 0.007 0.000 0.249 187 I C 2.513 178.414 176.117 -0.360 0.000 1.102 187 I CA 1.824 62.925 61.300 -0.331 0.000 1.365 187 I CB -0.921 36.797 38.000 -0.471 0.000 1.051 187 I HN 0.687 nan 8.210 nan 0.000 0.420 188 G N -1.386 107.080 108.800 -0.556 0.000 3.284 188 G HA2 -0.073 3.891 3.960 0.007 0.000 0.236 188 G HA3 -0.073 3.891 3.960 0.007 0.000 0.236 188 G C 1.348 176.173 174.900 -0.124 0.000 1.158 188 G CA -0.139 44.784 45.100 -0.295 0.000 0.774 188 G HN 0.489 nan 8.290 nan 0.000 0.545 189 H N -0.392 118.558 119.070 -0.199 0.000 2.496 189 H HA -0.157 4.403 4.556 0.007 0.000 0.296 189 H C 0.808 175.845 175.328 -0.486 0.000 1.107 189 H CA 1.298 57.161 56.048 -0.309 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 -0.447 119.748 120.300 -0.175 0.000 2.445 190 Y HA 0.116 4.670 4.550 0.007 0.000 0.247 190 Y C 0.450 176.300 175.900 -0.084 0.000 1.129 190 Y CA -0.445 57.552 58.100 -0.171 0.000 1.251 190 Y CB 0.693 39.105 38.460 -0.080 0.000 1.176 190 Y HN 0.043 nan 8.280 nan 0.000 0.522 191 D N 1.621 122.050 120.400 0.048 0.000 2.343 191 D HA -0.012 4.632 4.640 0.007 0.000 0.255 191 D C 1.164 177.507 176.300 0.072 0.000 1.187 191 D CA 0.294 54.341 54.000 0.079 0.000 0.875 191 D CB 0.885 41.754 40.800 0.114 0.000 1.136 191 D HN 0.358 nan 8.370 nan 0.000 0.469 192 I N 3.537 124.158 120.570 0.086 0.000 2.916 192 I HA -0.172 4.002 4.170 0.007 0.000 0.267 192 I C 0.366 176.627 176.117 0.239 0.000 1.263 192 I CA 0.729 62.099 61.300 0.117 0.000 1.471 192 I CB 0.155 38.191 38.000 0.059 0.000 1.089 192 I HN 0.234 nan 8.210 nan 0.000 0.468 193 N N 0.661 119.465 118.700 0.172 0.000 2.235 193 N HA 0.229 4.973 4.740 0.007 0.000 0.231 193 N C 1.383 176.957 175.510 0.106 0.000 1.177 193 N CA 0.605 53.741 53.050 0.143 0.000 0.874 193 N CB 0.849 39.398 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 4.134 4.320 0.007 0.000 0.220 194 A C 1.505 179.065 177.584 -0.039 0.000 1.171 194 A CA 1.419 53.523 52.037 0.111 0.000 0.640 194 A CB -0.638 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 -1.324 117.798 119.070 0.088 0.000 2.551 195 H HA 0.362 4.922 4.556 0.007 0.000 0.266 195 H C 1.760 177.078 175.328 -0.016 0.000 0.977 195 H CA 0.609 56.681 56.048 0.040 0.000 1.163 195 H CB 0.154 29.935 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 0.056 4.380 4.320 0.007 0.000 0.238 196 A C 1.761 179.295 177.584 -0.082 0.000 1.289 196 A CA 0.250 52.280 52.037 -0.010 0.000 0.885 196 A CB -1.000 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 -2.330 116.878 119.300 -0.154 0.000 2.626 197 C HA 0.558 5.022 4.460 0.007 0.000 0.266 197 C C 0.529 175.371 174.990 -0.248 0.000 1.317 197 C CA -0.107 58.713 59.018 -0.329 0.000 1.716 197 C CB -1.645 25.646 27.740 -0.748 0.000 1.819 197 C HN 0.393 nan 8.230 nan 0.000 0.578 198 V N 0.744 120.578 119.914 -0.132 0.000 3.098 198 V HA 0.625 4.749 4.120 0.007 0.000 0.294 198 V C -0.345 175.720 176.094 -0.049 0.000 1.351 198 V CA 0.631 62.878 62.300 -0.089 0.000 0.999 198 V CB 2.380 34.170 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 5.119 4.350 0.007 0.000 0.285 199 T C 0.859 175.540 174.700 -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 0.559 109.342 108.800 -0.027 0.000 2.136 200 G HA2 -0.206 3.758 3.960 0.007 0.000 0.242 200 G HA3 -0.206 3.758 3.960 0.007 0.000 0.242 200 G C -0.077 174.792 174.900 -0.052 0.000 0.989 200 G CA 0.124 45.197 45.100 -0.045 0.000 0.682 200 G HN 0.891 nan 8.290 nan 0.000 0.522 201 K N 0.722 121.102 120.400 -0.034 0.000 2.237 201 K HA 0.373 4.697 4.320 0.007 0.000 0.270 201 K C -2.262 174.313 176.600 -0.043 0.000 1.015 201 K CA -1.657 54.611 56.287 -0.033 0.000 0.949 201 K CB 0.626 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 0.891 178.168 177.300 -0.037 0.000 1.208 202 P CA -0.082 62.985 63.100 -0.055 0.000 0.777 202 P CB 0.379 32.043 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 3.936 4.170 0.007 0.000 0.246 203 I C 2.052 178.159 176.117 -0.017 0.000 1.093 203 I CA 2.366 63.655 61.300 -0.019 0.000 1.355 203 I CB -1.811 36.183 38.000 -0.011 0.000 1.046 203 I HN 0.404 nan 8.210 nan 0.000 0.413 204 S N 0.110 115.797 115.700 -0.020 0.000 2.474 204 S HA -0.159 4.315 4.470 0.007 0.000 0.235 204 S C 1.382 175.960 174.600 -0.036 0.000 0.997 204 S CA 0.711 58.899 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 -0.024 119.752 119.800 -0.040 0.000 2.182 205 Q HA 0.493 4.837 4.340 0.007 0.000 0.305 205 Q C 0.804 176.765 176.000 -0.065 0.000 0.880 205 Q CA 0.182 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 -0.795 107.969 108.800 -0.060 0.000 2.238 206 G HA2 -0.228 3.736 3.960 0.007 0.000 0.217 206 G HA3 -0.228 3.736 3.960 0.007 0.000 0.217 206 G C 0.542 175.435 174.900 -0.012 0.000 0.996 206 G CA -0.516 44.559 45.100 -0.041 0.000 0.632 206 G HN 0.579 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 4.388 3.960 0.007 0.000 0.236 207 G HA3 0.423 4.388 3.960 0.007 0.000 0.236 207 G C 0.062 174.969 174.900 0.012 0.000 1.248 207 G CA 0.496 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 -0.390 120.195 120.570 0.025 0.000 2.648 208 I HA 0.348 4.522 4.170 0.007 0.000 0.304 208 I C 0.387 176.538 176.117 0.056 0.000 1.009 208 I CA -1.196 60.139 61.300 0.059 0.000 1.114 208 I CB 1.676 39.730 38.000 0.090 0.000 1.293 208 I HN 0.719 nan 8.210 nan 0.000 0.449 209 H N 5.909 124.981 119.070 0.003 0.000 3.125 209 H HA 0.200 4.760 4.556 0.007 0.000 0.310 209 H C 0.913 176.245 175.328 0.006 0.000 0.980 209 H CA 1.334 57.377 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 4.676 113.173 108.800 -0.506 0.000 2.198 210 G HA2 -0.321 3.643 3.960 0.007 0.000 0.257 210 G HA3 -0.321 3.643 3.960 0.007 0.000 0.257 210 G C 1.399 176.271 174.900 -0.047 0.000 1.042 210 G CA 0.420 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 4.528 4.340 0.007 0.000 0.217 211 R C 2.657 178.901 176.300 -0.092 0.000 1.074 211 R CA 0.936 57.011 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 0.736 121.222 120.570 -0.140 0.000 2.142 212 I HA -0.258 3.916 4.170 0.007 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 1.464 116.849 115.700 -0.526 0.000 2.515 213 S HA 0.070 4.544 4.470 0.007 0.000 0.231 213 S C 2.161 176.648 174.600 -0.189 0.000 0.987 213 S CA 0.550 58.252 58.200 -0.830 0.000 0.936 213 S CB -0.357 62.540 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 4.172 4.320 0.007 0.000 0.221 214 A C 2.365 179.971 177.584 0.036 0.000 1.178 214 A CA 2.335 54.385 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 -0.742 113.816 114.554 0.006 0.000 2.904 215 T HA 0.067 4.421 4.350 0.007 0.000 0.267 215 T C 1.928 176.667 174.700 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 0.606 nan 8.240 nan 0.000 0.467 216 G N 1.341 110.214 108.800 0.122 0.000 2.421 216 G HA2 -0.222 3.742 3.960 0.007 0.000 0.216 216 G HA3 -0.222 3.742 3.960 0.007 0.000 0.216 216 G C 1.586 176.665 174.900 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 0.065 120.752 120.500 0.312 0.000 2.117 217 R HA -0.083 4.261 4.340 0.007 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 29.755 30.300 -0.086 0.000 0.863 217 R HN 0.371 nan 8.270 nan 0.000 0.444 218 G N -0.835 108.045 108.800 0.133 0.000 2.421 218 G HA2 -0.143 3.821 3.960 0.007 0.000 0.217 218 G HA3 -0.143 3.821 3.960 0.007 0.000 0.217 218 G C 1.334 176.237 174.900 0.006 0.000 1.143 218 G CA 0.346 45.497 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 -0.096 4.028 4.120 0.007 0.000 0.246 219 V C 2.288 178.382 176.094 -0.001 0.000 1.047 219 V CA 1.781 64.073 62.300 -0.012 0.000 1.035 219 V CB -0.526 31.306 31.823 0.014 0.000 0.658 219 V HN 0.410 nan 8.190 nan 0.000 0.452 220 F N 1.182 121.059 119.950 -0.121 0.000 2.069 220 F HA -0.228 4.303 4.527 0.007 0.000 0.298 220 F C 2.320 178.024 175.800 -0.160 0.000 1.113 220 F CA 2.333 60.195 58.000 -0.229 0.000 1.214 220 F CB -0.803 37.950 39.000 -0.411 0.000 0.978 220 F HN 0.298 nan 8.300 nan 0.000 0.474 221 H N -0.731 118.115 119.070 -0.373 0.000 2.319 221 H HA -0.047 4.513 4.556 0.007 0.000 0.299 221 H C 2.521 177.724 175.328 -0.209 0.000 1.092 221 H CA 1.362 57.171 56.048 -0.399 0.000 1.302 221 H CB -0.871 28.805 29.762 -0.143 0.000 1.373 221 H HN 0.447 nan 8.280 nan 0.000 0.497 222 G N 0.208 109.016 108.800 0.014 0.000 2.432 222 G HA2 -0.204 3.760 3.960 0.007 0.000 0.219 222 G HA3 -0.204 3.760 3.960 0.007 0.000 0.219 222 G C 1.612 176.643 174.900 0.219 0.000 1.135 222 G CA 0.966 46.150 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 4.096 4.170 0.007 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 0.089 0.000 1.380 223 I CB -0.228 37.838 38.000 0.110 0.000 1.067 223 I HN 0.278 nan 8.210 nan 0.000 0.413 224 E N 1.384 121.534 120.200 -0.084 0.000 2.171 224 E HA -0.262 4.092 4.350 0.007 0.000 0.197 224 E C 1.784 178.301 176.600 -0.138 0.000 0.997 224 E CA 1.270 57.540 56.400 -0.218 0.000 0.810 224 E CB -0.038 29.404 29.700 -0.429 0.000 0.738 224 E HN 0.454 nan 8.360 nan 0.000 0.467 225 N N -0.984 117.692 118.700 -0.040 0.000 2.459 225 N HA -0.090 4.654 4.740 0.007 0.000 0.181 225 N C 0.844 176.191 175.510 -0.271 0.000 1.046 225 N CA 0.863 53.840 53.050 -0.121 0.000 0.904 225 N CB 0.090 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 -0.103 119.783 119.950 -0.107 0.000 2.637 226 F HA 0.309 4.839 4.527 0.006 0.000 0.284 226 F C 1.986 177.729 175.800 -0.094 0.000 1.105 226 F CA -0.355 57.576 58.000 -0.116 0.000 1.356 226 F CB 0.041 38.936 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 4.013 4.170 0.007 0.000 0.263 227 I C 0.933 176.959 176.117 -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 -0.289 0.000 1.095 227 I HN 0.150 nan 8.210 nan 0.000 0.455 228 E N -0.271 119.840 120.200 -0.148 0.000 2.501 228 E HA 0.030 4.384 4.350 0.007 0.000 0.200 228 E C 1.192 177.750 176.600 -0.070 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 4.700 4.740 0.007 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 -0.010 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 4.257 4.320 0.007 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 0.644 nan 8.150 nan 0.000 0.240 231 S N 0.456 116.131 115.700 -0.041 0.000 5.633 231 S HA -0.034 4.440 4.470 0.007 0.000 0.090 231 S C 1.057 175.551 174.600 -0.177 0.000 1.112 231 S CA 1.469 59.579 58.200 -0.151 0.000 1.357 231 S CB -0.731 62.326 63.200 -0.237 0.000 1.491 231 S HN 1.321 nan 8.310 nan 0.000 0.443 232 Y N 2.104 122.414 120.300 0.016 0.000 2.201 232 Y HA 0.349 4.903 4.550 0.006 0.000 0.292 232 Y C 2.780 178.700 175.900 0.034 0.000 1.119 232 Y CA 1.643 59.773 58.100 0.049 0.000 1.127 232 Y CB -0.280 38.254 38.460 0.124 0.000 1.019 232 Y HN 0.250 nan 8.280 nan 0.000 0.514 233 M N -0.203 119.508 119.600 0.185 0.000 2.149 233 M HA -0.228 4.256 4.480 0.007 0.000 0.261 233 M C 2.149 178.483 176.300 0.058 0.000 1.064 233 M CA 1.515 56.874 55.300 0.099 0.000 1.102 233 M CB -1.343 31.292 32.600 0.058 0.000 1.369 233 M HN 0.178 nan 8.290 nan 0.000 0.408 234 S N 0.835 116.555 115.700 0.034 0.000 2.359 234 S HA -0.098 4.376 4.470 0.007 0.000 0.224 234 S C 1.985 176.596 174.600 0.018 0.000 1.035 234 S CA 1.288 59.495 58.200 0.012 0.000 1.018 234 S CB -0.465 62.726 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 4.041 4.170 0.007 0.000 0.248 235 I C 1.665 177.808 176.117 0.043 0.000 1.115 235 I CA 1.100 62.418 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 4.435 4.340 0.007 0.000 0.235 236 L C 1.428 178.322 176.870 0.041 0.000 1.149 236 L CA 0.356 55.227 54.840 0.052 0.000 0.887 236 L CB -0.840 41.255 42.059 0.059 0.000 1.021 236 L HN 0.525 nan 8.230 nan 0.000 0.441 237 G N 0.792 109.613 108.800 0.035 0.000 2.283 237 G HA2 -0.317 3.647 3.960 0.007 0.000 0.280 237 G HA3 -0.317 3.647 3.960 0.007 0.000 0.280 237 G C 0.139 175.058 174.900 0.031 0.000 1.029 237 G CA 0.525 45.643 45.100 0.029 0.000 0.840 237 G HN 0.373 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 5.043 4.480 0.007 0.000 0.310 238 M C 0.548 176.863 176.300 0.026 0.000 1.217 238 M CA -0.493 54.827 55.300 0.034 0.000 0.894 238 M CB 2.151 34.775 32.600 0.040 0.000 1.719 238 M HN 0.298 nan 8.290 nan 0.000 0.479 239 T N -0.883 113.685 114.554 0.024 0.000 2.799 239 T HA 0.539 4.893 4.350 0.007 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 0.728 69.607 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 0.916 178.172 177.300 -0.075 0.000 1.228 240 P CA 1.207 64.279 63.100 -0.047 0.000 0.797 240 P CB -0.136 31.540 31.700 -0.039 0.000 0.914 241 G N -1.020 107.676 108.800 -0.174 0.000 2.860 241 G HA2 -0.237 3.727 3.960 0.007 0.000 0.553 241 G HA3 -0.237 3.727 3.960 0.007 0.000 0.553 241 G C -0.052 174.706 174.900 -0.235 0.000 1.439 241 G CA -0.471 44.489 45.100 -0.233 0.000 0.879 241 G HN 0.276 nan 8.290 nan 0.000 0.545 242 F N 1.384 121.409 119.950 0.126 0.000 2.103 242 F HA 0.374 4.905 4.527 0.007 0.000 0.278 242 F C 3.072 178.943 175.800 0.119 0.000 1.176 242 F CA 2.237 60.320 58.000 0.139 0.000 1.116 242 F CB -1.265 37.855 39.000 0.200 0.000 1.030 242 F HN 1.424 nan 8.300 nan 0.000 0.498 243 G N 0.972 109.977 108.800 0.341 0.000 3.412 243 G HA2 -0.480 3.484 3.960 0.007 0.000 0.385 243 G HA3 -0.480 3.484 3.960 0.007 0.000 0.385 243 G C 1.063 176.054 174.900 0.151 0.000 2.040 243 G CA 1.412 46.627 45.100 0.191 0.000 2.281 243 G HN 0.587 nan 8.290 nan 0.000 0.917 244 D N 1.641 122.118 120.400 0.130 0.000 2.348 244 D HA 0.088 4.732 4.640 0.007 0.000 0.248 244 D C 0.683 177.060 176.300 0.129 0.000 1.142 244 D CA 0.677 54.739 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 0.041 120.552 120.400 0.185 0.000 2.267 245 K HA 0.441 4.765 4.320 0.007 0.000 0.246 245 K C -0.176 176.567 176.600 0.238 0.000 0.954 245 K CA -0.741 55.676 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 0.035 nan 8.250 nan 0.000 0.431 246 T N -1.047 113.636 114.554 0.215 0.000 2.893 246 T HA 0.745 5.099 4.350 0.007 0.000 0.291 246 T C -0.614 174.238 174.700 0.253 0.000 1.028 246 T CA -0.882 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 -0.753 119.237 119.950 0.066 0.000 2.643 247 F HA 0.938 5.469 4.527 0.007 0.000 0.314 247 F C -0.990 174.830 175.800 0.034 0.000 1.096 247 F CA -1.716 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 1.625 124.529 122.820 0.140 0.000 2.359 248 A HA 0.691 5.015 4.320 0.007 0.000 0.303 248 A C -1.859 175.806 177.584 0.134 0.000 1.066 248 A CA -0.850 51.200 52.037 0.022 0.000 0.730 248 A CB 1.587 20.570 19.000 -0.029 0.000 1.211 248 A HN 1.391 nan 8.150 nan 0.000 0.439 249 V N 3.324 123.312 119.914 0.124 0.000 2.384 249 V HA 0.486 4.610 4.120 0.007 0.000 0.287 249 V C -0.052 176.096 176.094 0.090 0.000 1.020 249 V CA -0.416 61.974 62.300 0.150 0.000 0.850 249 V CB 1.335 33.296 31.823 0.229 0.000 0.987 249 V HN 0.984 nan 8.190 nan 0.000 0.436 250 Q N 5.719 125.566 119.800 0.079 0.000 2.307 250 Q HA 0.592 4.936 4.340 0.007 0.000 0.259 250 Q C 0.051 176.105 176.000 0.090 0.000 0.998 250 Q CA 0.516 56.361 55.803 0.069 0.000 0.923 250 Q CB 0.855 29.628 28.738 0.059 0.000 1.196 250 Q HN 1.578 nan 8.270 nan 0.000 0.416 251 G N 3.979 112.844 108.800 0.108 0.000 3.380 251 G HA2 -0.212 3.752 3.960 0.007 0.000 0.685 251 G HA3 -0.212 3.752 3.960 0.007 0.000 0.685 251 G C -0.981 174.034 174.900 0.191 0.000 1.136 251 G CA -0.569 44.606 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 5.046 4.527 0.007 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 38.776 39.000 -0.043 0.000 0.966 252 F HN 0.670 nan 8.300 nan 0.000 0.509 253 G N 0.728 109.508 108.800 -0.034 0.000 2.546 253 G HA2 -0.085 3.880 3.960 0.007 0.000 0.239 253 G HA3 -0.085 3.880 3.960 0.007 0.000 0.239 253 G C 0.858 175.676 174.900 -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 -1.350 117.314 118.700 -0.059 0.000 2.084 254 N HA -0.160 4.584 4.740 0.007 0.000 0.190 254 N C 2.362 177.917 175.510 0.075 0.000 1.030 254 N CA 1.902 54.955 53.050 0.003 0.000 0.849 254 N CB -0.112 38.373 38.487 -0.003 0.000 1.012 254 N HN 0.308 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 4.315 4.120 0.007 0.000 0.244 255 V C 1.968 178.095 176.094 0.056 0.000 1.039 255 V CA 1.855 64.191 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 1.063 109.884 108.800 0.035 0.000 2.545 256 G HA2 -0.327 3.637 3.960 0.007 0.000 0.217 256 G HA3 -0.327 3.637 3.960 0.007 0.000 0.217 256 G C 1.539 176.460 174.900 0.035 0.000 1.218 256 G CA 1.588 46.729 45.100 0.067 0.000 0.787 256 G HN 0.618 nan 8.290 nan 0.000 0.571 257 L N 0.328 121.453 121.223 -0.164 0.000 2.051 257 L HA -0.165 4.179 4.340 0.007 0.000 0.214 257 L C 2.558 179.220 176.870 -0.347 0.000 1.076 257 L CA 2.541 57.155 54.840 -0.376 0.000 0.758 257 L CB -1.082 40.449 42.059 -0.881 0.000 0.890 257 L HN 0.428 nan 8.230 nan 0.000 0.433 258 H N -1.449 117.518 119.070 -0.173 0.000 2.462 258 H HA 0.031 4.591 4.556 0.007 0.000 0.292 258 H C 2.281 177.497 175.328 -0.186 0.000 1.049 258 H CA 1.198 57.102 56.048 -0.240 0.000 1.334 258 H CB 0.011 29.672 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 -0.166 4.308 4.470 0.007 0.000 0.227 259 S C 2.112 176.669 174.600 -0.073 0.000 1.026 259 S CA 1.257 59.465 58.200 0.014 0.000 0.981 259 S CB -0.129 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 1.274 120.891 119.600 0.029 0.000 2.254 260 M HA -0.023 4.462 4.480 0.007 0.000 0.265 260 M C 2.030 178.374 176.300 0.074 0.000 1.066 260 M CA 1.293 56.710 55.300 0.195 0.000 1.123 260 M CB -0.049 32.737 32.600 0.310 0.000 1.388 260 M HN 0.086 nan 8.290 nan 0.000 0.425 261 R N -0.589 119.831 120.500 -0.133 0.000 2.062 261 R HA -0.104 4.240 4.340 0.007 0.000 0.231 261 R C 2.035 178.219 176.300 -0.194 0.000 1.136 261 R CA 2.264 58.223 56.100 -0.236 0.000 0.948 261 R CB -0.664 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 0.894 121.105 120.300 -0.149 0.000 2.114 262 Y HA -0.235 4.319 4.550 0.007 0.000 0.284 262 Y C 2.387 177.996 175.900 -0.485 0.000 1.143 262 Y CA 0.825 58.688 58.100 -0.396 0.000 1.135 262 Y CB -0.241 37.868 38.460 -0.585 0.000 0.980 262 Y HN 0.013 nan 8.280 nan 0.000 0.499 263 L N -0.761 120.300 121.223 -0.271 0.000 2.012 263 L HA -0.309 4.035 4.340 0.007 0.000 0.210 263 L C 2.611 179.418 176.870 -0.105 0.000 1.073 263 L CA 1.613 56.202 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 1.744 120.816 119.070 0.003 0.000 2.422 264 H HA -0.198 4.362 4.556 0.007 0.000 0.298 264 H C 2.197 177.573 175.328 0.080 0.000 1.098 264 H CA 1.928 58.050 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 -0.973 119.627 120.500 0.168 0.000 2.313 265 R HA 0.008 4.352 4.340 0.007 0.000 0.199 265 R C 0.042 176.377 176.300 0.058 0.000 0.958 265 R CA 0.442 56.611 56.100 0.115 0.000 1.047 265 R CB -0.203 30.198 30.300 0.169 0.000 0.955 265 R HN 0.051 nan 8.270 nan 0.000 0.481 266 F N 0.733 120.602 119.950 -0.136 0.000 2.908 266 F HA 0.448 4.979 4.527 0.007 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 1.210 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 -0.219 3.745 3.960 0.007 0.000 0.285 267 G HA3 -0.219 3.745 3.960 0.007 0.000 0.285 267 G C 0.647 175.603 174.900 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 1.649 124.594 122.820 0.209 0.000 2.355 268 A HA 0.315 4.639 4.320 0.007 0.000 0.309 268 A C 0.787 178.597 177.584 0.376 0.000 0.864 268 A CA 2.271 54.483 52.037 0.291 0.000 1.274 268 A CB -0.745 18.371 19.000 0.193 0.000 0.690 268 A HN 1.779 nan 8.150 nan 0.000 0.335 269 K N 2.429 122.985 120.400 0.259 0.000 2.130 269 K HA 0.539 4.863 4.320 0.007 0.000 0.268 269 K C -0.275 176.145 176.600 -0.301 0.000 0.983 269 K CA -0.758 55.587 56.287 0.097 0.000 0.893 269 K CB 1.381 33.890 32.500 0.015 0.000 1.066 269 K HN 0.484 nan 8.250 nan 0.000 0.450 270 C N 3.478 122.462 119.300 -0.528 0.000 2.499 270 C HA 0.210 4.674 4.460 0.007 0.000 0.386 270 C C 1.194 175.887 174.990 -0.495 0.000 1.293 270 C CA -0.458 57.921 59.018 -1.065 0.000 1.884 270 C CB -0.094 27.233 27.740 -0.689 0.000 2.509 270 C HN 0.827 nan 8.230 nan 0.000 0.566 271 V N 5.007 124.660 119.914 -0.436 0.000 3.661 271 V HA 0.425 4.550 4.120 0.007 0.000 0.271 271 V C 0.866 176.923 176.094 -0.060 0.000 1.315 271 V CA 1.134 63.319 62.300 -0.192 0.000 1.072 271 V CB 0.228 32.003 31.823 -0.079 0.000 0.830 271 V HN 1.069 nan 8.190 nan 0.000 0.443 272 A N -0.810 121.934 122.820 -0.126 0.000 2.594 272 A HA 0.722 5.046 4.320 0.007 0.000 0.296 272 A C -1.718 175.788 177.584 -0.130 0.000 1.061 272 A CA -0.347 51.651 52.037 -0.066 0.000 0.689 272 A CB 1.923 20.873 19.000 -0.083 0.000 1.280 272 A HN 0.034 nan 8.150 nan 0.000 0.406 273 V N 0.894 120.734 119.914 -0.124 0.000 2.711 273 V HA 0.755 4.879 4.120 0.007 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 1.832 33.461 31.823 -0.322 0.000 1.015 273 V HN 1.620 nan 8.190 nan 0.000 0.427 274 G N 2.828 111.621 108.800 -0.012 0.000 2.568 274 G HA2 0.883 4.847 3.960 0.007 0.000 0.313 274 G HA3 0.883 4.847 3.960 0.007 0.000 0.313 274 G C -1.056 173.885 174.900 0.068 0.000 1.227 274 G CA -0.329 44.787 45.100 0.026 0.000 0.979 274 G HN 0.619 nan 8.290 nan 0.000 0.486 275 E N -0.884 119.362 120.200 0.077 0.000 2.391 275 E HA 0.292 4.647 4.350 0.007 0.000 0.256 275 E C 0.969 177.619 176.600 0.083 0.000 0.975 275 E CA -0.727 55.731 56.400 0.096 0.000 0.881 275 E CB 1.257 31.025 29.700 0.114 0.000 1.728 275 E HN 0.291 nan 8.360 nan 0.000 0.446 276 S N 0.470 116.219 115.700 0.082 0.000 2.368 276 S HA -0.097 4.377 4.470 0.007 0.000 0.225 276 S C 0.710 175.351 174.600 0.069 0.000 1.030 276 S CA 1.207 59.450 58.200 0.073 0.000 0.999 276 S CB -0.061 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 0.926 121.370 120.400 0.073 0.000 2.491 277 D HA 0.448 5.092 4.640 0.007 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 0.525 41.364 40.800 0.066 0.000 0.989 277 D HN 0.421 nan 8.370 nan 0.000 0.494 278 G N -0.620 108.227 108.800 0.077 0.000 2.353 278 G HA2 0.104 4.068 3.960 0.007 0.000 0.308 278 G HA3 0.104 4.068 3.960 0.007 0.000 0.308 278 G C -0.885 174.071 174.900 0.093 0.000 1.418 278 G CA -0.768 44.383 45.100 0.086 0.000 0.966 278 G HN 0.009 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 5.343 4.470 0.007 0.000 0.300 279 S C -0.137 174.546 174.600 0.139 0.000 1.121 279 S CA -0.678 57.593 58.200 0.118 0.000 0.995 279 S CB 1.867 65.163 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 4.888 4.170 0.007 0.000 0.306 280 I C -2.152 174.096 176.117 0.219 0.000 1.110 280 I CA -0.721 60.656 61.300 0.129 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 7.155 128.458 121.300 0.005 0.000 3.571 281 W HA 0.493 5.157 4.660 0.007 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 1.108 30.604 29.460 0.060 0.000 1.325 281 W HN 0.432 nan 8.180 nan 0.000 0.546 282 N N 5.702 123.901 118.700 -0.835 0.000 3.127 282 N HA 0.283 5.028 4.740 0.007 0.000 0.239 282 N C -2.601 172.486 175.510 -0.706 0.000 1.200 282 N CA -1.312 51.207 53.050 -0.885 0.000 0.924 282 N CB 2.088 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 -0.086 177.096 177.300 -0.198 0.000 1.146 283 P CA 0.940 63.857 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 -1.022 119.241 120.400 -0.229 0.000 2.328 284 D HA 0.272 4.916 4.640 0.007 0.000 0.221 284 D C 0.979 177.212 176.300 -0.112 0.000 1.072 284 D CA 0.568 54.484 54.000 -0.140 0.000 0.850 284 D CB -0.223 40.496 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 3.790 3.960 0.007 0.000 0.686 285 G HA3 -0.174 3.790 3.960 0.007 0.000 0.686 285 G C -0.677 174.176 174.900 -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 0.952 121.474 120.570 -0.080 0.000 2.433 286 I HA 0.348 4.522 4.170 0.007 0.000 0.292 286 I C -0.352 175.719 176.117 -0.077 0.000 1.001 286 I CA -0.732 60.533 61.300 -0.059 0.000 1.119 286 I CB 2.054 39.960 38.000 -0.156 0.000 1.289 286 I HN 0.591 nan 8.210 nan 0.000 0.438 287 D N 8.017 128.387 120.400 -0.050 0.000 2.316 287 D HA 0.255 4.899 4.640 0.007 0.000 0.245 287 D C -1.780 174.361 176.300 -0.266 0.000 1.171 287 D CA -1.888 52.010 54.000 -0.171 0.000 0.856 287 D CB 1.612 42.391 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 1.331 64.290 63.100 -0.235 0.000 0.865 288 P CB 0.248 31.774 31.700 -0.289 0.000 0.789 289 K N 0.463 120.774 120.400 -0.149 0.000 2.062 289 K HA -0.160 4.164 4.320 0.007 0.000 0.205 289 K C 2.032 178.612 176.600 -0.034 0.000 1.051 289 K CA 1.749 57.992 56.287 -0.075 0.000 0.941 289 K CB -0.746 31.722 32.500 -0.053 0.000 0.719 289 K HN 0.246 nan 8.250 nan 0.000 0.440 290 E N 0.310 120.496 120.200 -0.023 0.000 2.106 290 E HA -0.181 4.173 4.350 0.007 0.000 0.192 290 E C 2.152 178.734 176.600 -0.029 0.000 0.984 290 E CA 0.882 57.319 56.400 0.062 0.000 0.806 290 E CB -0.531 29.270 29.700 0.168 0.000 0.750 290 E HN 0.275 nan 8.360 nan 0.000 0.458 291 L N 1.284 122.313 121.223 -0.323 0.000 2.005 291 L HA -0.194 4.150 4.340 0.007 0.000 0.207 291 L C 2.818 179.581 176.870 -0.178 0.000 1.072 291 L CA 2.138 56.536 54.840 -0.737 0.000 0.744 291 L CB -0.354 41.132 42.059 -0.955 0.000 0.895 291 L HN 0.330 nan 8.230 nan 0.000 0.433 292 E N -0.031 120.221 120.200 0.087 0.000 2.049 292 E HA -0.313 4.041 4.350 0.007 0.000 0.198 292 E C 1.650 178.305 176.600 0.093 0.000 1.007 292 E CA 2.027 58.553 56.400 0.211 0.000 0.809 292 E CB -0.053 29.680 29.700 0.056 0.000 0.749 292 E HN 0.475 nan 8.360 nan 0.000 0.450 293 D N -0.248 120.180 120.400 0.048 0.000 2.190 293 D HA -0.184 4.460 4.640 0.007 0.000 0.200 293 D C 1.625 177.945 176.300 0.033 0.000 0.992 293 D CA 0.945 54.967 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 1.617 121.503 119.950 -0.108 0.000 2.128 294 F HA -0.143 4.388 4.527 0.007 0.000 0.295 294 F C 2.239 177.911 175.800 -0.213 0.000 1.100 294 F CA 1.288 59.152 58.000 -0.227 0.000 1.260 294 F CB -0.024 38.909 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 4.140 4.320 0.007 0.000 0.210 295 K C 2.036 178.652 176.600 0.027 0.000 1.049 295 K CA 1.833 58.218 56.287 0.163 0.000 0.929 295 K CB -1.076 31.610 32.500 0.312 0.000 0.714 295 K HN 0.360 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 4.186 4.340 0.007 0.000 0.220 296 L C 1.816 178.671 176.870 -0.025 0.000 1.130 296 L CA 1.981 56.816 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 -2.151 117.598 119.800 -0.086 0.000 2.378 297 Q HA -0.021 4.323 4.340 0.007 0.000 0.229 297 Q C 1.147 177.254 176.000 0.178 0.000 0.882 297 Q CA 0.671 56.463 55.803 -0.019 0.000 0.936 297 Q CB 0.322 29.001 28.738 -0.098 0.000 1.092 297 Q HN 0.442 nan 8.270 nan 0.000 0.535 298 H N -1.627 117.262 119.070 -0.301 0.000 2.893 298 H HA 0.440 5.000 4.556 0.007 0.000 0.270 298 H C 0.807 176.058 175.328 -0.128 0.000 1.095 298 H CA 0.129 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 0.258 nan 8.280 nan 0.000 0.536 299 G N 0.996 109.826 108.800 0.050 0.000 2.179 299 G HA2 -0.267 3.697 3.960 0.007 0.000 0.257 299 G HA3 -0.267 3.697 3.960 0.007 0.000 0.257 299 G C 0.395 175.358 174.900 0.105 0.000 1.010 299 G CA 1.108 46.248 45.100 0.066 0.000 0.736 299 G HN 0.702 nan 8.290 nan 0.000 0.513 300 T N -1.935 112.708 114.554 0.149 0.000 2.775 300 T HA 0.504 4.858 4.350 0.007 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 0.819 69.807 68.868 0.201 0.000 1.485 300 T HN 0.949 nan 8.240 nan 0.000 0.494 301 I N 0.424 121.156 120.570 0.270 0.000 3.708 301 I HA 0.489 4.663 4.170 0.007 0.000 0.302 301 I C 0.431 176.651 176.117 0.171 0.000 1.255 301 I CA -0.153 61.252 61.300 0.176 0.000 1.362 301 I CB 0.056 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 4.091 125.439 121.223 0.208 0.000 2.562 302 L HA 0.201 4.545 4.340 0.007 0.000 0.271 302 L C 1.143 178.164 176.870 0.251 0.000 1.167 302 L CA 1.178 56.125 54.840 0.177 0.000 0.917 302 L CB 0.014 42.165 42.059 0.154 0.000 1.187 302 L HN 0.684 nan 8.230 nan 0.000 0.482 303 G N 3.301 112.191 108.800 0.149 0.000 2.148 303 G HA2 -0.283 3.681 3.960 0.007 0.000 0.203 303 G HA3 -0.283 3.681 3.960 0.007 0.000 0.203 303 G C -0.060 174.809 174.900 -0.051 0.000 0.993 303 G CA -0.640 44.558 45.100 0.164 0.000 0.661 303 G HN 0.491 nan 8.290 nan 0.000 0.518 304 F N 3.941 123.537 119.950 -0.589 0.000 2.571 304 F HA 0.468 4.999 4.527 0.007 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 39.271 39.000 -0.804 0.000 1.077 304 F HN 0.012 nan 8.300 nan 0.000 0.558 305 P HA 0.067 nan 4.420 nan 0.000 0.232 305 P C -0.648 176.188 177.300 -0.774 0.000 1.738 305 P CA 0.247 63.031 63.100 -0.526 0.000 0.948 305 P CB 0.151 31.673 31.700 -0.297 0.000 1.943 306 K N -0.047 119.825 120.400 -0.881 0.000 2.664 306 K HA 0.470 4.794 4.320 0.007 0.000 0.151 306 K C -1.065 175.314 176.600 -0.368 0.000 1.259 306 K CA 0.028 55.878 56.287 -0.728 0.000 1.140 306 K CB 0.506 32.312 32.500 -1.157 0.000 1.054 306 K HN 0.222 nan 8.250 nan 0.000 0.463 307 A N 0.859 123.539 122.820 -0.234 0.000 2.530 307 A HA 0.457 4.781 4.320 0.007 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 1.809 122.230 120.400 0.035 0.000 2.448 308 K HA 0.213 4.537 4.320 0.007 0.000 0.278 308 K C -0.061 176.683 176.600 0.239 0.000 1.009 308 K CA 0.275 56.654 56.287 0.153 0.000 0.995 308 K CB 0.492 33.156 32.500 0.274 0.000 0.917 308 K HN 0.589 nan 8.250 nan 0.000 0.481 309 I N 4.966 125.635 120.570 0.165 0.000 2.755 309 I HA -0.117 4.057 4.170 0.007 0.000 0.303 309 I C 0.319 176.560 176.117 0.206 0.000 1.168 309 I CA 0.042 61.441 61.300 0.166 0.000 1.588 309 I CB -0.801 37.261 38.000 0.104 0.000 1.509 309 I HN 0.526 nan 8.210 nan 0.000 0.734 310 Y N 6.638 127.028 120.300 0.149 0.000 2.550 310 Y HA 0.052 4.606 4.550 0.007 0.000 0.343 310 Y C 0.223 176.124 175.900 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 2.513 122.505 120.200 -0.346 0.000 2.565 311 E HA 0.408 4.762 4.350 0.007 0.000 0.343 311 E C -0.424 175.936 176.600 -0.400 0.000 0.968 311 E CA 0.408 56.714 56.400 -0.157 0.000 0.773 311 E CB 0.702 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 2.158 110.819 108.800 -0.232 0.000 5.181 312 G HA2 0.302 4.266 3.960 0.007 0.000 0.208 312 G HA3 0.302 4.266 3.960 0.007 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 -0.162 0.000 0.803 312 G HN 1.216 nan 8.290 nan 0.000 0.404 313 S N -1.002 114.851 115.700 0.254 0.000 3.131 313 S HA -0.210 4.264 4.470 0.007 0.000 0.767 313 S C 0.961 175.659 174.600 0.163 0.000 0.744 313 S CA 0.528 58.837 58.200 0.181 0.000 1.466 313 S CB -1.603 61.656 63.200 0.098 0.000 1.035 313 S HN 1.549 nan 8.310 nan 0.000 0.730 314 I N 4.839 125.438 120.570 0.047 0.000 2.423 314 I HA -0.130 4.044 4.170 0.007 0.000 0.254 314 I C 2.090 178.163 176.117 -0.073 0.000 1.151 314 I CA 1.857 63.074 61.300 -0.139 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 0.019 121.247 121.223 0.008 0.000 2.265 315 L HA -0.157 4.187 4.340 0.007 0.000 0.215 315 L C 1.565 178.458 176.870 0.039 0.000 1.117 315 L CA 1.174 56.035 54.840 0.034 0.000 0.782 315 L CB -0.457 41.639 42.059 0.062 0.000 0.914 315 L HN 0.312 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 4.449 4.350 0.007 0.000 0.200 316 E C 0.290 176.899 176.600 0.014 0.000 1.016 316 E CA -0.340 56.087 56.400 0.046 0.000 0.921 316 E CB 0.932 30.674 29.700 0.069 0.000 1.034 316 E HN 0.056 nan 8.360 nan 0.000 0.468 317 V N 1.761 121.626 119.914 -0.083 0.000 3.237 317 V HA -0.070 4.054 4.120 0.007 0.000 0.305 317 V C -0.053 176.010 176.094 -0.052 0.000 1.096 317 V CA 0.316 62.510 62.300 -0.177 0.000 1.130 317 V CB 1.198 32.793 31.823 -0.381 0.000 1.048 317 V HN 0.233 nan 8.190 nan 0.000 0.484 318 D N 2.988 123.373 120.400 -0.024 0.000 2.274 318 D HA 0.561 5.205 4.640 0.007 0.000 0.239 318 D C -0.498 175.836 176.300 0.056 0.000 1.104 318 D CA -0.212 53.809 54.000 0.034 0.000 0.840 318 D CB 0.640 41.475 40.800 0.058 0.000 1.100 318 D HN 0.880 nan 8.370 nan 0.000 0.477 319 C N 1.991 121.324 119.300 0.056 0.000 3.259 319 C HA 0.434 4.898 4.460 0.007 0.000 0.344 319 C C 0.544 175.583 174.990 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 28.884 27.740 0.065 0.000 1.521 319 C HN 0.590 nan 8.230 nan 0.000 0.455 320 D N 0.535 121.002 120.400 0.112 0.000 2.149 320 D HA 0.161 4.805 4.640 0.007 0.000 0.206 320 D C 0.331 176.693 176.300 0.103 0.000 0.967 320 D CA 1.563 55.628 54.000 0.108 0.000 0.848 320 D CB 0.217 41.098 40.800 0.136 0.000 0.998 320 D HN 0.626 nan 8.370 nan 0.000 0.474 321 I N 1.205 121.868 120.570 0.154 0.000 2.433 321 I HA 0.234 4.408 4.170 0.007 0.000 0.292 321 I C -0.837 175.366 176.117 0.143 0.000 1.001 321 I CA -0.950 60.431 61.300 0.134 0.000 1.119 321 I CB 2.508 40.609 38.000 0.168 0.000 1.289 321 I HN -0.195 nan 8.210 nan 0.000 0.438 322 L N 7.948 129.210 121.223 0.065 0.000 2.305 322 L HA 0.577 4.921 4.340 0.007 0.000 0.284 322 L C -0.811 176.087 176.870 0.046 0.000 1.013 322 L CA -0.037 54.838 54.840 0.059 0.000 0.819 322 L CB 1.032 43.097 42.059 0.011 0.000 1.227 322 L HN 0.452 nan 8.230 nan 0.000 0.417 323 I N 7.435 128.058 120.570 0.088 0.000 2.361 323 I HA 0.310 4.484 4.170 0.007 0.000 0.282 323 I C -2.135 174.020 176.117 0.062 0.000 1.075 323 I CA -1.683 59.656 61.300 0.066 0.000 1.205 323 I CB 0.816 38.869 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 3.092 125.950 122.820 0.063 0.000 2.806 325 A HA 0.655 4.980 4.320 0.007 0.000 0.266 325 A C 0.518 178.141 177.584 0.065 0.000 0.926 325 A CA 0.302 52.377 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 -0.439 122.421 122.820 0.066 0.000 2.218 326 A HA 0.818 5.142 4.320 0.007 0.000 0.198 326 A C 0.703 178.330 177.584 0.070 0.000 1.857 326 A CA 0.620 52.697 52.037 0.067 0.000 1.620 326 A CB -0.182 18.858 19.000 0.068 0.000 1.424 326 A HN 0.474 nan 8.150 nan 0.000 0.562 327 S N 0.860 116.600 115.700 0.066 0.000 2.738 327 S HA 0.459 4.933 4.470 0.007 0.000 0.284 327 S C -0.168 174.458 174.600 0.044 0.000 1.146 327 S CA -0.546 57.694 58.200 0.068 0.000 0.997 327 S CB 0.607 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 0.018 0.000 2.351 328 E HA 0.164 4.518 4.350 0.007 0.000 0.255 328 E C -0.930 175.584 176.600 -0.143 0.000 1.188 328 E CA -0.656 55.675 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 0.283 120.555 120.400 -0.213 0.000 3.356 329 K HA -0.265 4.059 4.320 0.007 0.000 0.270 329 K C 0.547 177.118 176.600 -0.049 0.000 0.901 329 K CA 0.808 57.014 56.287 -0.136 0.000 0.688 329 K CB -1.133 31.259 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 4.479 4.340 0.007 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 1.930 123.194 121.223 0.068 0.000 2.321 331 L HA 0.359 4.703 4.340 0.007 0.000 0.272 331 L C 0.005 176.889 176.870 0.023 0.000 1.050 331 L CA -0.071 54.831 54.840 0.102 0.000 0.893 331 L CB 0.273 42.488 42.059 0.261 0.000 1.272 331 L HN 0.167 nan 8.230 nan 0.000 0.435 332 T N -1.574 112.969 114.554 -0.017 0.000 2.852 332 T HA 0.256 4.610 4.350 0.007 0.000 0.281 332 T C 1.264 175.903 174.700 -0.102 0.000 0.993 332 T CA -0.492 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 0.176 120.519 120.400 -0.094 0.000 2.026 333 K HA -0.134 4.190 4.320 0.007 0.000 0.208 333 K C 2.308 178.853 176.600 -0.093 0.000 1.048 333 K CA 1.826 58.047 56.287 -0.110 0.000 0.929 333 K CB -0.749 31.704 32.500 -0.077 0.000 0.713 333 K HN 0.663 nan 8.250 nan 0.000 0.439 334 S N 1.200 116.864 115.700 -0.060 0.000 2.399 334 S HA -0.135 4.339 4.470 0.007 0.000 0.231 334 S C 1.703 176.281 174.600 -0.037 0.000 1.022 334 S CA 1.397 59.573 58.200 -0.041 0.000 0.983 334 S CB -0.402 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 1.729 120.405 118.700 -0.040 0.000 2.251 335 N HA 0.175 4.919 4.740 0.007 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 -0.705 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 1.427 124.167 122.820 -0.133 0.000 1.896 336 A HA -0.131 4.193 4.320 0.007 0.000 0.220 336 A C -1.038 176.499 177.584 -0.079 0.000 1.206 336 A CA 1.384 53.254 52.037 -0.278 0.000 0.647 336 A CB -1.861 16.794 19.000 -0.574 0.000 0.828 336 A HN 0.302 nan 8.150 nan 0.000 0.455 337 P HA 0.077 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 0.754 63.851 63.100 -0.005 0.000 1.017 337 P CB -0.599 31.089 31.700 -0.020 0.000 1.945 338 R N -2.115 118.427 120.500 0.070 0.000 2.642 338 R HA -0.036 4.308 4.340 0.007 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 -1.990 28.337 30.300 0.045 0.000 0.787 338 R HN 0.092 nan 8.270 nan 0.000 0.609 339 V N -0.995 119.014 119.914 0.157 0.000 3.078 339 V HA 0.087 4.211 4.120 0.007 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 -0.871 119.575 120.400 0.078 0.000 3.363 340 K HA -0.188 4.136 4.320 0.007 0.000 0.313 340 K C 0.266 176.894 176.600 0.045 0.000 1.259 340 K CA 1.233 57.553 56.287 0.055 0.000 0.942 340 K CB -2.053 30.473 32.500 0.043 0.000 1.229 340 K HN 1.176 nan 8.250 nan 0.000 0.440 341 A N -0.292 122.549 122.820 0.035 0.000 2.350 341 A HA 0.690 5.014 4.320 0.007 0.000 0.318 341 A C 0.479 178.058 177.584 -0.008 0.000 1.132 341 A CA -0.660 51.385 52.037 0.013 0.000 0.811 341 A CB 1.049 20.045 19.000 -0.007 0.000 1.313 341 A HN -0.039 nan 8.150 nan 0.000 0.454 342 K N -0.106 120.291 120.400 -0.004 0.000 2.354 342 K HA 0.378 4.702 4.320 0.007 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 0.261 32.773 32.500 0.020 0.000 0.866 342 K HN 0.649 nan 8.250 nan 0.000 0.530 343 I N 2.038 122.571 120.570 -0.061 0.000 2.534 343 I HA 0.268 4.442 4.170 0.007 0.000 0.288 343 I C -0.757 175.283 176.117 -0.128 0.000 1.077 343 I CA -0.679 60.563 61.300 -0.096 0.000 1.051 343 I CB 2.272 40.248 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 4.501 4.170 0.007 0.000 0.287 344 I C 0.580 176.609 176.117 -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 39.003 38.000 -0.399 0.000 1.415 344 I HN 0.578 nan 8.210 nan 0.000 0.480 345 A N 6.345 129.114 122.820 -0.084 0.000 2.415 345 A HA 0.265 4.589 4.320 0.007 0.000 0.309 345 A C 0.511 178.065 177.584 -0.051 0.000 1.356 345 A CA -0.455 51.539 52.037 -0.072 0.000 0.998 345 A CB -0.209 18.766 19.000 -0.042 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 0.138 4.492 4.350 0.007 0.000 0.261 346 E C 1.383 177.973 176.600 -0.016 0.000 1.238 346 E CA 0.145 56.529 56.400 -0.027 0.000 1.001 346 E CB 0.492 30.180 29.700 -0.020 0.000 1.065 346 E HN 0.843 nan 8.360 nan 0.000 0.418 347 G N 2.995 111.795 108.800 0.000 0.000 2.454 347 G HA2 -0.101 3.863 3.960 0.007 0.000 0.214 347 G HA3 -0.101 3.863 3.960 0.007 0.000 0.214 347 G C 0.804 175.720 174.900 0.027 0.000 1.217 347 G CA 0.464 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 0.031 122.878 122.820 0.045 0.000 2.475 348 A HA 0.315 4.639 4.320 0.007 0.000 0.239 348 A C 0.314 177.951 177.584 0.088 0.000 1.087 348 A CA -0.072 52.005 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 -0.070 118.707 118.700 0.128 0.000 2.455 349 N HA 0.393 5.137 4.740 0.007 0.000 0.280 349 N C 0.862 176.530 175.510 0.263 0.000 1.055 349 N CA 1.217 54.385 53.050 0.196 0.000 0.961 349 N CB 1.215 39.831 38.487 0.216 0.000 1.121 349 N HN 1.250 nan 8.380 nan 0.000 0.476 350 G N 3.671 112.645 108.800 0.289 0.000 2.283 350 G HA2 -0.193 3.771 3.960 0.007 0.000 0.280 350 G HA3 -0.193 3.771 3.960 0.007 0.000 0.280 350 G C -1.128 173.780 174.900 0.013 0.000 1.029 350 G CA -0.038 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 -0.005 nan 4.420 nan 0.000 0.223 351 P C 0.915 178.252 177.300 0.063 0.000 1.151 351 P CA 2.060 65.186 63.100 0.043 0.000 0.787 351 P CB 0.193 31.930 31.700 0.061 0.000 0.788 352 T N -1.719 112.904 114.554 0.115 0.000 2.824 352 T HA 0.452 4.806 4.350 0.007 0.000 0.282 352 T C 0.104 174.920 174.700 0.194 0.000 0.993 352 T CA -0.489 61.711 62.100 0.166 0.000 0.967 352 T CB 1.411 70.452 68.868 0.289 0.000 0.960 352 T HN -0.017 nan 8.240 nan 0.000 0.441 353 T N 2.562 117.182 114.554 0.110 0.000 2.816 353 T HA 0.399 4.753 4.350 0.007 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 0.334 69.187 68.868 -0.024 0.000 1.025 353 T HN 0.311 nan 8.240 nan 0.000 0.529 354 P HA -0.163 nan 4.420 nan 0.000 0.213 354 P C 2.033 179.364 177.300 0.053 0.000 1.170 354 P CA 1.126 64.306 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 -0.716 119.075 119.800 -0.014 0.000 2.112 355 Q HA -0.193 4.151 4.340 0.007 0.000 0.206 355 Q C 2.241 178.172 176.000 -0.116 0.000 0.987 355 Q CA 2.101 57.871 55.803 -0.055 0.000 0.858 355 Q CB -1.372 27.326 28.738 -0.067 0.000 0.905 355 Q HN 0.219 nan 8.270 nan 0.000 0.420 356 A N 1.418 124.147 122.820 -0.153 0.000 1.933 356 A HA -0.202 4.122 4.320 0.007 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 0.235 nan 8.150 nan 0.000 0.444 357 D N -0.115 120.272 120.400 -0.022 0.000 2.117 357 D HA -0.106 4.539 4.640 0.007 0.000 0.198 357 D C 1.949 178.285 176.300 0.060 0.000 0.982 357 D CA 1.342 55.415 54.000 0.121 0.000 0.828 357 D CB -0.252 40.635 40.800 0.145 0.000 0.967 357 D HN 0.534 nan 8.370 nan 0.000 0.464 358 K N 0.215 120.615 120.400 0.000 0.000 2.009 358 K HA -0.152 4.172 4.320 0.007 0.000 0.210 358 K C 2.154 178.743 176.600 -0.018 0.000 1.049 358 K CA 0.882 57.167 56.287 -0.004 0.000 0.929 358 K CB -0.175 32.312 32.500 -0.021 0.000 0.714 358 K HN 0.059 nan 8.250 nan 0.000 0.440 359 I N 0.895 121.405 120.570 -0.099 0.000 2.076 359 I HA -0.256 3.918 4.170 0.007 0.000 0.237 359 I C 2.138 178.265 176.117 0.017 0.000 1.059 359 I CA 1.578 62.816 61.300 -0.104 0.000 1.317 359 I CB -0.573 37.274 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 -0.351 4.180 4.527 0.007 0.000 0.299 360 F C 2.494 178.299 175.800 0.008 0.000 1.096 360 F CA 0.975 58.980 58.000 0.009 0.000 1.227 360 F CB -0.492 38.509 39.000 0.003 0.000 0.983 360 F HN 0.078 nan 8.300 nan 0.000 0.482 361 L N 0.017 121.358 121.223 0.197 0.000 1.994 361 L HA -0.230 4.114 4.340 0.007 0.000 0.208 361 L C 2.393 179.316 176.870 0.088 0.000 1.071 361 L CA 1.750 56.658 54.840 0.114 0.000 0.745 361 L CB -0.648 41.457 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 4.125 4.350 0.007 0.000 0.195 362 E C 2.154 178.791 176.600 0.062 0.000 1.000 362 E CA 0.831 57.262 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 4.263 4.340 0.007 0.000 0.219 363 R C 0.389 176.744 176.300 0.091 0.000 1.107 363 R CA 0.354 56.512 56.100 0.096 0.000 1.021 363 R CB -0.662 29.728 30.300 0.150 0.000 0.852 363 R HN 0.359 nan 8.270 nan 0.000 0.475 364 N N 0.323 119.076 118.700 0.088 0.000 2.756 364 N HA -0.193 4.551 4.740 0.007 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 1.254 121.864 120.570 0.067 0.000 2.412 365 I HA 0.281 4.455 4.170 0.007 0.000 0.296 365 I C 0.684 176.771 176.117 -0.050 0.000 0.987 365 I CA -0.482 60.817 61.300 -0.002 0.000 1.180 365 I CB 1.733 39.715 38.000 -0.031 0.000 1.340 365 I HN 0.103 nan 8.210 nan 0.000 0.455 366 M N 6.669 126.219 119.600 -0.085 0.000 2.144 366 M HA 0.382 4.866 4.480 0.007 0.000 0.356 366 M C -1.393 174.785 176.300 -0.204 0.000 1.217 366 M CA -0.420 54.812 55.300 -0.113 0.000 1.087 366 M CB 0.990 33.537 32.600 -0.087 0.000 1.609 366 M HN 0.307 nan 8.290 nan 0.000 0.467 367 V N 7.544 127.335 119.914 -0.204 0.000 2.313 367 V HA 0.333 4.457 4.120 0.007 0.000 0.278 367 V C -0.079 175.877 176.094 -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 32.766 31.823 -0.161 0.000 1.010 367 V HN 0.751 nan 8.190 nan 0.000 0.443 368 I N 8.610 129.024 120.570 -0.260 0.000 2.421 368 I HA 0.221 4.395 4.170 0.007 0.000 0.291 368 I C -1.784 174.250 176.117 -0.137 0.000 1.089 368 I CA -1.591 59.535 61.300 -0.291 0.000 1.354 368 I CB 0.883 38.690 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 -0.013 177.286 177.300 -0.001 0.000 1.205 369 P CA -0.087 62.984 63.100 -0.047 0.000 0.771 369 P CB 0.828 32.498 31.700 -0.051 0.000 0.858 370 D N 3.677 124.079 120.400 0.003 0.000 2.149 370 D HA -0.219 4.425 4.640 0.007 0.000 0.198 370 D C 1.674 177.980 176.300 0.009 0.000 0.990 370 D CA 1.401 55.409 54.000 0.013 0.000 0.839 370 D CB -1.192 39.647 40.800 0.065 0.000 0.948 370 D HN 0.512 nan 8.370 nan 0.000 0.460 371 L N -2.863 118.374 121.223 0.023 0.000 2.633 371 L HA 0.056 4.400 4.340 0.007 0.000 0.235 371 L C 1.679 178.568 176.870 0.032 0.000 1.163 371 L CA 0.760 55.599 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 -0.771 119.492 120.300 -0.062 0.000 3.011 372 Y HA 0.188 4.742 4.550 0.007 0.000 0.231 372 Y C 1.927 177.808 175.900 -0.032 0.000 0.983 372 Y CA 0.190 58.259 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 -0.097 nan 8.280 nan 0.000 0.444 373 L N 2.000 122.910 121.223 -0.521 0.000 2.129 373 L HA -0.233 4.111 4.340 0.007 0.000 0.212 373 L C 0.856 177.529 176.870 -0.328 0.000 1.087 373 L CA 2.695 57.215 54.840 -0.533 0.000 0.757 373 L CB -0.579 41.347 42.059 -0.222 0.000 0.896 373 L HN 0.628 nan 8.230 nan 0.000 0.434 374 N N -0.766 117.819 118.700 -0.192 0.000 2.235 374 N HA 0.026 4.770 4.740 0.007 0.000 0.209 374 N C 0.996 176.451 175.510 -0.092 0.000 1.122 374 N CA 0.585 53.570 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 -0.241 122.500 122.820 -0.132 0.000 2.264 375 A HA 0.266 4.590 4.320 0.007 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 -1.068 17.890 19.000 -0.070 0.000 0.779 375 A HN 0.431 nan 8.150 nan 0.000 0.483 376 G N -0.237 108.515 108.800 -0.079 0.000 2.408 376 G HA2 0.100 4.064 3.960 0.007 0.000 0.215 376 G HA3 0.100 4.064 3.960 0.007 0.000 0.215 376 G C 1.426 176.297 174.900 -0.048 0.000 1.156 376 G CA 0.969 46.038 45.100 -0.051 0.000 0.793 376 G HN 0.572 nan 8.290 nan 0.000 0.535 377 G N 0.956 109.734 108.800 -0.037 0.000 2.433 377 G HA2 -0.180 3.784 3.960 0.007 0.000 0.216 377 G HA3 -0.180 3.784 3.960 0.007 0.000 0.216 377 G C 1.841 176.722 174.900 -0.032 0.000 1.186 377 G CA 1.732 46.814 45.100 -0.030 0.000 0.779 377 G HN 0.353 nan 8.290 nan 0.000 0.543 378 V N 0.729 120.632 119.914 -0.020 0.000 2.295 378 V HA -0.192 3.932 4.120 0.007 0.000 0.246 378 V C 2.993 179.081 176.094 -0.010 0.000 1.049 378 V CA 2.387 64.699 62.300 0.020 0.000 1.024 378 V CB -1.501 30.345 31.823 0.038 0.000 0.648 378 V HN 0.345 nan 8.190 nan 0.000 0.447 379 T N 0.793 115.281 114.554 -0.110 0.000 2.684 379 T HA -0.158 4.196 4.350 0.007 0.000 0.267 379 T C 1.939 176.236 174.700 -0.671 0.000 1.036 379 T CA 1.907 63.829 62.100 -0.296 0.000 1.148 379 T CB -0.355 68.358 68.868 -0.257 0.000 0.863 379 T HN 0.354 nan 8.240 nan 0.000 0.436 380 V N 1.010 120.678 119.914 -0.410 0.000 2.667 380 V HA -0.081 4.043 4.120 0.007 0.000 0.252 380 V C 2.613 178.631 176.094 -0.127 0.000 1.065 380 V CA 1.308 63.421 62.300 -0.312 0.000 1.083 380 V CB -0.639 31.162 31.823 -0.036 0.000 0.692 380 V HN 0.392 nan 8.190 nan 0.000 0.468 381 S N -1.010 114.656 115.700 -0.056 0.000 2.387 381 S HA -0.146 4.328 4.470 0.007 0.000 0.226 381 S C 1.909 176.609 174.600 0.167 0.000 1.026 381 S CA 1.149 59.380 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 1.587 121.904 120.300 0.027 0.000 2.274 382 Y HA -0.103 4.451 4.550 0.007 0.000 0.290 382 Y C 1.510 177.523 175.900 0.188 0.000 1.145 382 Y CA 0.994 59.188 58.100 0.156 0.000 1.203 382 Y CB -0.670 37.750 38.460 -0.067 0.000 0.984 382 Y HN 0.221 nan 8.280 nan 0.000 0.533 383 F N 0.660 120.572 119.950 -0.063 0.000 2.146 383 F HA -0.163 4.368 4.527 0.007 0.000 0.298 383 F C 2.731 178.484 175.800 -0.078 0.000 1.096 383 F CA 1.431 59.326 58.000 -0.176 0.000 1.275 383 F CB -1.418 37.530 39.000 -0.087 0.000 1.008 383 F HN 0.151 nan 8.300 nan 0.000 0.480 384 Q N 0.327 120.227 119.800 0.166 0.000 2.050 384 Q HA -0.196 4.148 4.340 0.007 0.000 0.202 384 Q C 2.465 178.510 176.000 0.075 0.000 0.980 384 Q CA 1.539 57.401 55.803 0.099 0.000 0.840 384 Q CB -0.323 28.457 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 -0.290 3.884 4.170 0.007 0.000 0.243 385 I C 1.948 178.110 176.117 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 38.062 38.000 0.228 0.000 1.044 385 I HN 0.329 nan 8.210 nan 0.000 0.408 386 L N 1.189 122.445 121.223 0.056 0.000 2.079 386 L HA -0.266 4.078 4.340 0.007 0.000 0.210 386 L C 2.473 179.333 176.870 -0.017 0.000 1.081 386 L CA 1.830 56.664 54.840 -0.010 0.000 0.752 386 L CB -0.956 41.026 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 -0.187 4.137 4.320 0.007 0.000 0.210 387 K C 1.926 178.477 176.600 -0.082 0.000 1.047 387 K CA 1.565 57.841 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 4.557 4.740 0.007 0.000 0.190 388 N C 1.857 177.156 175.510 -0.352 0.000 1.017 388 N CA 1.244 54.186 53.050 -0.181 0.000 0.859 388 N CB -0.304 38.139 38.487 -0.073 0.000 1.002 388 N HN 0.262 nan 8.380 nan 0.000 0.428 389 L N 0.530 121.651 121.223 -0.169 0.000 2.027 389 L HA -0.119 4.225 4.340 0.007 0.000 0.206 389 L C 1.622 178.451 176.870 -0.069 0.000 1.074 389 L CA 1.121 55.899 54.840 -0.102 0.000 0.745 389 L CB -0.547 41.521 42.059 0.016 0.000 0.898 389 L HN 0.116 nan 8.230 nan 0.000 0.433 390 N N -0.570 118.099 118.700 -0.053 0.000 2.244 390 N HA -0.153 4.591 4.740 0.007 0.000 0.183 390 N C 0.135 175.719 175.510 0.125 0.000 1.016 390 N CA 0.685 53.753 53.050 0.030 0.000 0.866 390 N CB -0.283 38.187 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 4.474 4.556 0.007 0.000 0.298 391 H C -1.049 174.261 175.328 -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 -3.773 116.159 119.914 0.030 0.000 3.077 392 V HA 0.618 4.742 4.120 0.007 0.000 0.299 392 V C 0.163 176.239 176.094 -0.029 0.000 1.276 392 V CA -0.742 61.550 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 2.201 117.894 115.700 -0.013 0.000 2.505 393 S HA 0.452 4.926 4.470 0.007 0.000 0.276 393 S C -0.397 174.196 174.600 -0.012 0.000 1.274 393 S CA -0.257 57.958 58.200 0.026 0.000 1.053 393 S CB 0.186 63.425 63.200 0.066 0.000 0.919 393 S HN 0.835 nan 8.310 nan 0.000 0.490 394 Y N 2.329 122.579 120.300 -0.083 0.000 2.895 394 Y HA 0.217 4.771 4.550 0.007 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 3.485 112.032 108.800 -0.422 0.000 2.299 395 G HA2 -0.426 3.538 3.960 0.007 0.000 0.237 395 G HA3 -0.426 3.538 3.960 0.007 0.000 0.237 395 G C 1.247 175.127 174.900 -1.699 0.000 1.027 395 G CA 0.626 45.076 45.100 -1.083 0.000 0.619 395 G HN 0.718 nan 8.290 nan 0.000 0.513 396 R N 1.350 121.360 120.500 -0.815 0.000 2.134 396 R HA 0.001 4.345 4.340 0.007 0.000 0.248 396 R C 2.362 178.462 176.300 -0.334 0.000 1.143 396 R CA 2.648 58.511 56.100 -0.396 0.000 0.957 396 R CB -0.920 29.309 30.300 -0.118 0.000 0.867 396 R HN 0.599 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 4.463 4.340 0.007 0.000 0.226 397 L C 1.062 177.810 176.870 -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 41.807 42.059 -0.198 0.000 0.985 397 L HN 0.448 nan 8.230 nan 0.000 0.451 398 T N -6.507 107.866 114.554 -0.301 0.000 3.087 398 T HA 0.184 4.538 4.350 0.007 0.000 0.283 398 T C 1.280 175.985 174.700 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 68.494 68.868 -0.152 0.000 1.160 398 T HN 0.020 nan 8.240 nan 0.000 0.532 399 F N 2.415 122.388 119.950 0.038 0.000 2.043 399 F HA -0.106 4.425 4.527 0.007 0.000 0.297 399 F C 2.712 178.542 175.800 0.050 0.000 1.118 399 F CA 1.565 59.585 58.000 0.033 0.000 1.202 399 F CB -0.103 38.908 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 -0.251 4.073 4.320 0.007 0.000 0.206 400 K C 2.113 178.817 176.600 0.174 0.000 1.050 400 K CA 1.457 57.856 56.287 0.187 0.000 0.935 400 K CB -0.537 32.055 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 4.368 4.550 0.007 0.000 0.289 401 Y C 1.975 177.915 175.900 0.065 0.000 1.146 401 Y CA 1.838 59.973 58.100 0.058 0.000 1.182 401 Y CB 0.165 38.639 38.460 0.024 0.000 0.983 401 Y HN 0.201 nan 8.280 nan 0.000 0.524 402 E N -0.271 120.064 120.200 0.225 0.000 2.285 402 E HA -0.181 4.173 4.350 0.007 0.000 0.194 402 E C 2.227 178.839 176.600 0.020 0.000 0.997 402 E CA 0.440 56.918 56.400 0.130 0.000 0.845 402 E CB -0.013 29.771 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 4.236 4.340 0.007 0.000 0.222 403 R C 1.256 177.579 176.300 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 -0.261 120.170 120.400 0.053 0.000 2.137 404 D HA -0.054 4.590 4.640 0.007 0.000 0.202 404 D C 1.835 178.189 176.300 0.091 0.000 0.970 404 D CA 1.114 55.161 54.000 0.078 0.000 0.837 404 D CB -0.224 40.590 40.800 0.024 0.000 0.981 404 D HN 0.088 nan 8.370 nan 0.000 0.475 405 S N 0.270 115.944 115.700 -0.044 0.000 2.368 405 S HA -0.102 4.372 4.470 0.007 0.000 0.224 405 S C 1.702 176.344 174.600 0.070 0.000 1.029 405 S CA 0.861 59.059 58.200 -0.004 0.000 0.988 405 S CB -0.251 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 -0.548 118.160 118.700 0.012 0.000 2.166 406 N HA -0.078 4.666 4.740 0.007 0.000 0.186 406 N C 1.383 176.895 175.510 0.003 0.000 1.019 406 N CA 1.294 54.352 53.050 0.013 0.000 0.856 406 N CB -0.197 38.255 38.487 -0.059 0.000 0.993 406 N HN 0.461 nan 8.380 nan 0.000 0.426 407 Y N -0.475 119.844 120.300 0.032 0.000 2.352 407 Y HA -0.141 4.413 4.550 0.007 0.000 0.292 407 Y C 1.843 177.693 175.900 -0.082 0.000 1.136 407 Y CA 0.931 59.006 58.100 -0.042 0.000 1.227 407 Y CB 0.025 38.408 38.460 -0.129 0.000 0.991 407 Y HN 0.274 nan 8.280 nan 0.000 0.545 408 H N -1.185 117.968 119.070 0.139 0.000 2.482 408 H HA -0.055 4.505 4.556 0.007 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 0.208 29.983 29.762 0.022 0.000 1.426 408 H HN 0.265 nan 8.280 nan 0.000 0.546 409 L N -0.202 121.122 121.223 0.167 0.000 2.023 409 L HA -0.148 4.196 4.340 0.007 0.000 0.205 409 L C 1.639 178.556 176.870 0.079 0.000 1.073 409 L CA 0.812 55.712 54.840 0.099 0.000 0.745 409 L CB -0.103 42.000 42.059 0.073 0.000 0.900 409 L HN 0.207 nan 8.230 nan 0.000 0.435 410 L N -0.475 120.798 121.223 0.084 0.000 1.990 410 L HA -0.282 4.062 4.340 0.007 0.000 0.213 410 L C 2.552 179.467 176.870 0.076 0.000 1.072 410 L CA 2.130 57.012 54.840 0.070 0.000 0.755 410 L CB -0.874 41.252 42.059 0.112 0.000 0.889 410 L HN 0.415 nan 8.230 nan 0.000 0.432 411 M N -1.409 118.249 119.600 0.096 0.000 2.346 411 M HA -0.155 4.329 4.480 0.007 0.000 0.263 411 M C 2.234 178.579 176.300 0.074 0.000 1.064 411 M CA 1.415 56.762 55.300 0.079 0.000 1.083 411 M CB -0.405 32.240 32.600 0.075 0.000 1.399 411 M HN 0.145 nan 8.290 nan 0.000 0.435 412 S N -0.750 114.997 115.700 0.079 0.000 2.406 412 S HA -0.074 4.400 4.470 0.007 0.000 0.228 412 S C 1.917 176.542 174.600 0.042 0.000 1.020 412 S CA 1.225 59.460 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 0.915 120.853 119.914 0.040 0.000 2.488 413 V HA -0.138 3.986 4.120 0.007 0.000 0.246 413 V C 2.124 178.244 176.094 0.042 0.000 1.046 413 V CA 1.937 64.257 62.300 0.034 0.000 1.053 413 V CB -0.831 31.007 31.823 0.026 0.000 0.679 413 V HN 0.470 nan 8.190 nan 0.000 0.458 414 Q N 0.495 120.321 119.800 0.044 0.000 1.975 414 Q HA -0.265 4.079 4.340 0.007 0.000 0.205 414 Q C 2.323 178.348 176.000 0.042 0.000 0.990 414 Q CA 2.727 58.557 55.803 0.045 0.000 0.845 414 Q CB -0.440 28.322 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 4.144 4.350 0.007 0.000 0.196 415 E C 2.206 178.816 176.600 0.017 0.000 0.998 415 E CA 1.189 57.606 56.400 0.028 0.000 0.806 415 E CB -0.091 29.627 29.700 0.029 0.000 0.738 415 E HN 0.291 nan 8.360 nan 0.000 0.459 416 S N 0.757 116.467 115.700 0.018 0.000 2.344 416 S HA -0.104 4.370 4.470 0.007 0.000 0.217 416 S C 2.032 176.624 174.600 -0.014 0.000 1.033 416 S CA 0.817 59.016 58.200 -0.002 0.000 1.017 416 S CB -0.183 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 1.267 122.516 121.223 0.042 0.000 2.127 417 L HA -0.132 4.212 4.340 0.007 0.000 0.211 417 L C 2.406 179.353 176.870 0.127 0.000 1.089 417 L CA 1.245 56.159 54.840 0.123 0.000 0.757 417 L CB -0.588 41.603 42.059 0.220 0.000 0.899 417 L HN 0.378 nan 8.230 nan 0.000 0.434 418 E N 0.162 120.409 120.200 0.080 0.000 2.268 418 E HA -0.216 4.138 4.350 0.007 0.000 0.195 418 E C 2.115 178.728 176.600 0.022 0.000 0.995 418 E CA 1.016 57.457 56.400 0.068 0.000 0.836 418 E CB 0.092 29.817 29.700 0.043 0.000 0.763 418 E HN 0.582 nan 8.360 nan 0.000 0.491 419 R N 0.233 120.713 120.500 -0.034 0.000 2.189 419 R HA 0.088 4.432 4.340 0.007 0.000 0.203 419 R C 2.079 178.294 176.300 -0.142 0.000 1.012 419 R CA 0.337 56.401 56.100 -0.060 0.000 1.015 419 R CB -0.072 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 1.623 121.839 120.400 -0.308 0.000 2.026 420 K HA -0.035 4.289 4.320 0.007 0.000 0.208 420 K C 0.159 176.389 176.600 -0.617 0.000 1.048 420 K CA 1.247 57.165 56.287 -0.614 0.000 0.929 420 K CB -0.145 31.663 32.500 -1.153 0.000 0.713 420 K HN 0.349 nan 8.250 nan 0.000 0.439 421 F N 0.923 120.904 119.950 0.052 0.000 2.975 421 F HA 0.318 4.849 4.527 0.007 0.000 0.311 421 F C 1.442 177.297 175.800 0.092 0.000 1.239 421 F CA -0.426 57.634 58.000 0.101 0.000 1.282 421 F CB -0.257 38.803 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 3.502 3.960 0.007 0.000 1.014 422 G HA3 -0.462 3.502 3.960 0.007 0.000 1.014 422 G C 1.395 176.353 174.900 0.096 0.000 1.220 422 G CA 1.009 46.170 45.100 0.101 0.000 0.825 422 G HN 0.444 nan 8.290 nan 0.000 0.779 423 K N -0.394 120.056 120.400 0.084 0.000 2.152 423 K HA -0.177 4.147 4.320 0.007 0.000 0.206 423 K C 2.263 178.904 176.600 0.067 0.000 1.048 423 K CA 2.352 58.676 56.287 0.063 0.000 0.933 423 K CB -0.468 32.068 32.500 0.060 0.000 0.721 423 K HN 0.754 nan 8.250 nan 0.000 0.447 424 H N -1.101 118.000 119.070 0.052 0.000 2.270 424 H HA -0.070 4.490 4.556 0.007 0.000 0.299 424 H C 1.780 177.133 175.328 0.042 0.000 1.077 424 H CA 1.953 58.029 56.048 0.046 0.000 1.294 424 H CB -0.662 29.131 29.762 0.052 0.000 1.371 424 H HN 0.285 nan 8.280 nan 0.000 0.491 425 G N 0.099 108.357 108.800 -0.904 0.000 2.516 425 G HA2 0.014 3.978 3.960 0.007 0.000 0.221 425 G HA3 0.014 3.978 3.960 0.007 0.000 0.221 425 G C 1.010 175.727 174.900 -0.306 0.000 1.107 425 G CA 1.134 45.789 45.100 -0.743 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 -0.112 3.852 3.960 0.007 0.000 0.254 426 G HA3 -0.112 3.852 3.960 0.007 0.000 0.254 426 G C 0.095 174.967 174.900 -0.048 0.000 1.199 426 G CA 0.269 45.318 45.100 -0.084 0.000 0.941 426 G HN 1.102 nan 8.290 nan 0.000 0.569 427 T N 0.191 114.724 114.554 -0.034 0.000 2.837 427 T HA 0.622 4.976 4.350 0.007 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 1.940 70.802 68.868 -0.011 0.000 0.947 427 T HN 0.717 nan 8.240 nan 0.000 0.472 428 I N 3.827 124.398 120.570 0.002 0.000 2.479 428 I HA 0.303 4.477 4.170 0.007 0.000 0.279 428 I C -2.462 173.662 176.117 0.012 0.000 1.102 428 I CA -2.545 58.757 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 -0.335 176.977 177.300 0.020 0.000 1.207 429 P CA 0.161 63.268 63.100 0.012 0.000 0.780 429 P CB 0.303 32.007 31.700 0.006 0.000 0.789 430 I N 4.670 125.258 120.570 0.030 0.000 2.331 430 I HA 0.357 4.531 4.170 0.007 0.000 0.292 430 I C 0.046 176.197 176.117 0.057 0.000 0.998 430 I CA -0.147 61.173 61.300 0.034 0.000 1.267 430 I CB 1.477 39.496 38.000 0.032 0.000 1.386 430 I HN 0.066 nan 8.210 nan 0.000 0.476 431 V N 7.567 127.517 119.914 0.061 0.000 3.012 431 V HA 0.493 4.617 4.120 0.007 0.000 0.307 431 V C -2.293 173.867 176.094 0.110 0.000 1.166 431 V CA -1.486 60.875 62.300 0.102 0.000 0.974 431 V CB 2.657 34.526 31.823 0.078 0.000 1.040 431 V HN 0.584 nan 8.190 nan 0.000 0.428 432 P HA 0.285 nan 4.420 nan 0.000 0.268 432 P C -0.096 177.304 177.300 0.168 0.000 1.205 432 P CA 0.027 63.274 63.100 0.244 0.000 0.771 432 P CB 0.302 32.245 31.700 0.405 0.000 0.858 433 T N -0.884 113.758 114.554 0.147 0.000 2.701 433 T HA 0.262 4.616 4.350 0.007 0.000 0.303 433 T C 1.394 176.164 174.700 0.116 0.000 1.030 433 T CA -0.007 62.154 62.100 0.102 0.000 1.010 433 T CB 0.302 69.217 68.868 0.079 0.000 1.007 433 T HN 0.328 nan 8.240 nan 0.000 0.532 434 A N 0.506 123.373 122.820 0.078 0.000 1.933 434 A HA -0.040 4.285 4.320 0.007 0.000 0.218 434 A C 2.208 179.830 177.584 0.064 0.000 1.175 434 A CA 1.712 53.785 52.037 0.061 0.000 0.628 434 A CB -1.041 17.984 19.000 0.041 0.000 0.814 434 A HN 0.928 nan 8.150 nan 0.000 0.444 435 E N -0.992 119.257 120.200 0.081 0.000 2.072 435 E HA -0.124 4.230 4.350 0.007 0.000 0.191 435 E C 1.607 178.275 176.600 0.113 0.000 0.985 435 E CA 1.228 57.678 56.400 0.084 0.000 0.801 435 E CB -0.428 29.324 29.700 0.088 0.000 0.750 435 E HN 0.632 nan 8.360 nan 0.000 0.452 436 F N 1.533 121.479 119.950 -0.006 0.000 2.293 436 F HA -0.140 4.391 4.527 0.007 0.000 0.300 436 F C 2.042 177.822 175.800 -0.033 0.000 1.086 436 F CA 1.097 59.084 58.000 -0.021 0.000 1.375 436 F CB 0.078 39.062 39.000 -0.027 0.000 1.045 436 F HN -0.060 nan 8.300 nan 0.000 0.516 437 Q N 0.506 120.284 119.800 -0.037 0.000 2.096 437 Q HA -0.199 4.145 4.340 0.007 0.000 0.204 437 Q C 1.834 177.730 176.000 -0.173 0.000 0.982 437 Q CA 1.816 57.552 55.803 -0.113 0.000 0.850 437 Q CB -0.588 28.149 28.738 -0.002 0.000 0.901 437 Q HN 0.427 nan 8.270 nan 0.000 0.422 438 D N 0.145 120.476 120.400 -0.114 0.000 2.087 438 D HA -0.154 4.490 4.640 0.007 0.000 0.192 438 D C 1.752 177.952 176.300 -0.168 0.000 0.993 438 D CA 1.187 55.123 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 0.263 120.634 120.500 -0.215 0.000 2.339 439 R HA 0.138 4.482 4.340 0.007 0.000 0.199 439 R C 2.209 178.244 176.300 -0.441 0.000 1.018 439 R CA -0.143 55.806 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 0.371 120.585 120.570 -0.593 0.000 2.264 440 I HA -0.300 3.874 4.170 0.007 0.000 0.248 440 I C 1.058 176.973 176.117 -0.337 0.000 1.111 440 I CA 1.531 62.427 61.300 -0.673 0.000 1.382 440 I CB 0.088 37.681 38.000 -0.678 0.000 1.060 440 I HN 0.156 nan 8.210 nan 0.000 0.418 441 S N -0.088 115.512 115.700 -0.167 0.000 2.548 441 S HA 0.300 4.774 4.470 0.007 0.000 0.215 441 S C 0.538 175.222 174.600 0.140 0.000 0.976 441 S CA 0.553 58.763 58.200 0.018 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 1.040 109.869 108.800 0.048 0.000 2.541 442 G HA2 0.252 4.216 3.960 0.007 0.000 0.686 442 G HA3 0.252 4.216 3.960 0.007 0.000 0.686 442 G C -0.413 174.564 174.900 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 -0.057 122.823 122.820 0.099 0.000 2.445 443 A HA 0.789 5.113 4.320 0.007 0.000 0.242 443 A C 1.090 178.768 177.584 0.156 0.000 1.075 443 A CA 1.232 53.284 52.037 0.026 0.000 0.777 443 A CB 0.217 19.127 19.000 -0.151 0.000 1.013 443 A HN 2.444 nan 8.150 nan 0.000 0.493 444 S N 0.202 115.945 115.700 0.073 0.000 2.766 444 S HA 0.408 4.882 4.470 0.007 0.000 0.307 444 S C 0.907 175.480 174.600 -0.045 0.000 1.121 444 S CA 0.122 58.431 58.200 0.182 0.000 0.980 444 S CB 1.045 64.320 63.200 0.125 0.000 1.159 444 S HN 0.829 nan 8.310 nan 0.000 0.546 445 E N 0.830 121.043 120.200 0.021 0.000 2.097 445 E HA -0.264 4.090 4.350 0.007 0.000 0.196 445 E C 1.864 178.339 176.600 -0.208 0.000 1.000 445 E CA 1.565 57.924 56.400 -0.069 0.000 0.804 445 E CB -0.204 29.512 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 4.143 4.320 0.007 0.000 0.207 446 K C 1.687 177.958 176.600 -0.549 0.000 1.049 446 K CA 1.859 57.761 56.287 -0.643 0.000 0.931 446 K CB 0.005 31.986 32.500 -0.865 0.000 0.714 446 K HN 0.154 nan 8.250 nan 0.000 0.440 447 D N 0.799 121.003 120.400 -0.327 0.000 2.097 447 D HA -0.183 4.461 4.640 0.007 0.000 0.195 447 D C 2.013 178.170 176.300 -0.238 0.000 0.989 447 D CA 1.147 55.023 54.000 -0.207 0.000 0.827 447 D CB -0.256 40.455 40.800 -0.147 0.000 0.966 447 D HN 0.221 nan 8.370 nan 0.000 0.456 448 I N 0.670 121.012 120.570 -0.379 0.000 2.226 448 I HA -0.241 3.933 4.170 0.007 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 -0.014 37.480 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 3.741 4.120 0.007 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 0.042 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 0.387 119.494 119.070 0.061 0.000 2.319 450 H HA -0.148 4.412 4.556 0.007 0.000 0.299 450 H C 2.513 177.873 175.328 0.054 0.000 1.092 450 H CA 1.580 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 0.011 115.786 115.700 0.125 0.000 2.414 451 S HA -0.034 4.440 4.470 0.007 0.000 0.227 451 S C 2.386 177.029 174.600 0.071 0.000 1.022 451 S CA 0.578 58.816 58.200 0.062 0.000 0.958 451 S CB -0.439 62.758 63.200 -0.004 0.000 0.797 451 S HN 0.467 nan 8.310 nan 0.000 0.493 452 G N 2.160 110.990 108.800 0.049 0.000 2.421 452 G HA2 -0.115 3.849 3.960 0.007 0.000 0.216 452 G HA3 -0.115 3.849 3.960 0.007 0.000 0.216 452 G C 1.358 176.480 174.900 0.370 0.000 1.171 452 G CA 1.038 46.237 45.100 0.165 0.000 0.775 452 G HN 0.444 nan 8.290 nan 0.000 0.543 453 L N 1.533 122.957 121.223 0.335 0.000 1.994 453 L HA 0.108 4.452 4.340 0.007 0.000 0.208 453 L C 3.144 179.992 176.870 -0.036 0.000 1.071 453 L CA 2.223 57.163 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 -1.277 121.444 122.820 -0.166 0.000 1.892 454 A HA -0.351 3.973 4.320 0.007 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 -1.401 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 4.349 4.550 0.007 0.000 0.288 455 Y C 2.921 178.824 175.900 0.005 0.000 1.146 455 Y CA 2.673 60.762 58.100 -0.019 0.000 1.164 455 Y CB -0.554 37.913 38.460 0.011 0.000 0.982 455 Y HN 0.429 nan 8.280 nan 0.000 0.515 456 T N -1.740 112.882 114.554 0.113 0.000 2.857 456 T HA -0.135 4.219 4.350 0.007 0.000 0.266 456 T C 1.794 176.480 174.700 -0.023 0.000 1.048 456 T CA 1.354 63.458 62.100 0.007 0.000 1.139 456 T CB -0.285 68.675 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 0.104 4.588 4.480 0.007 0.000 0.264 457 M C 2.266 178.621 176.300 0.092 0.000 1.062 457 M CA 1.136 56.471 55.300 0.059 0.000 1.099 457 M CB -1.038 31.550 32.600 -0.019 0.000 1.394 457 M HN 0.501 nan 8.290 nan 0.000 0.426 458 E N 0.282 120.451 120.200 -0.053 0.000 2.075 458 E HA -0.113 4.241 4.350 0.007 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 0.358 120.706 120.500 -0.255 0.000 2.103 459 R HA -0.116 4.228 4.340 0.007 0.000 0.242 459 R C 2.411 178.615 176.300 -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 0.218 115.865 115.700 -0.089 0.000 2.368 460 S HA -0.091 4.383 4.470 0.007 0.000 0.224 460 S C 1.976 176.464 174.600 -0.186 0.000 1.029 460 S CA 1.000 59.171 58.200 -0.049 0.000 0.988 460 S CB -0.193 63.083 63.200 0.127 0.000 0.838 460 S HN 0.569 nan 8.310 nan 0.000 0.462 461 A N 2.358 125.057 122.820 -0.202 0.000 1.883 461 A HA -0.177 4.147 4.320 0.007 0.000 0.217 461 A C 2.157 179.559 177.584 -0.303 0.000 1.186 461 A CA 1.543 53.361 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 0.461 nan 8.150 nan 0.000 0.444 462 R N -0.564 119.801 120.500 -0.224 0.000 2.083 462 R HA -0.181 4.163 4.340 0.007 0.000 0.237 462 R C 2.456 178.683 176.300 -0.122 0.000 1.137 462 R CA 1.754 57.750 56.100 -0.173 0.000 0.951 462 R CB -0.463 29.754 30.300 -0.138 0.000 0.851 462 R HN 0.694 nan 8.270 nan 0.000 0.434 463 Q N 0.386 120.119 119.800 -0.111 0.000 2.170 463 Q HA -0.121 4.223 4.340 0.007 0.000 0.203 463 Q C 2.180 178.145 176.000 -0.059 0.000 0.976 463 Q CA 1.182 56.943 55.803 -0.070 0.000 0.858 463 Q CB -0.098 28.605 28.738 -0.059 0.000 0.907 463 Q HN 0.420 nan 8.270 nan 0.000 0.433 464 I N 0.152 120.660 120.570 -0.103 0.000 2.163 464 I HA -0.297 3.877 4.170 0.007 0.000 0.240 464 I C 2.358 178.474 176.117 -0.002 0.000 1.081 464 I CA 1.154 62.409 61.300 -0.076 0.000 1.353 464 I CB -0.167 37.736 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 4.219 4.480 0.007 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 -0.412 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 -0.183 120.321 120.500 0.007 0.000 2.094 466 R HA -0.140 4.204 4.340 0.007 0.000 0.239 466 R C 2.148 178.462 176.300 0.025 0.000 1.137 466 R CA 2.367 58.467 56.100 -0.000 0.000 0.943 466 R CB -0.884 29.406 30.300 -0.016 0.000 0.850 466 R HN 0.347 nan 8.270 nan 0.000 0.433 467 T N 0.068 114.654 114.554 0.052 0.000 2.708 467 T HA -0.134 4.220 4.350 0.007 0.000 0.266 467 T C 1.795 176.593 174.700 0.163 0.000 1.037 467 T CA 1.363 63.536 62.100 0.121 0.000 1.146 467 T CB -0.447 68.489 68.868 0.114 0.000 0.865 467 T HN 0.436 nan 8.240 nan 0.000 0.435 468 A N 2.198 125.098 122.820 0.133 0.000 1.908 468 A HA -0.137 4.188 4.320 0.007 0.000 0.218 468 A C 2.370 180.026 177.584 0.120 0.000 1.181 468 A CA 1.668 53.795 52.037 0.150 0.000 0.627 468 A CB -0.642 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 -0.770 118.876 119.600 0.077 0.000 2.059 469 M HA -0.162 4.322 4.480 0.007 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 -1.143 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 0.110 120.465 120.400 -0.074 0.000 2.089 470 K HA -0.202 4.122 4.320 0.007 0.000 0.210 470 K C 1.308 177.676 176.600 -0.387 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 -0.118 120.176 120.300 -0.011 0.000 2.485 471 Y HA 0.204 4.757 4.550 0.006 0.000 0.260 471 Y C 0.335 176.229 175.900 -0.008 0.000 1.173 471 Y CA -0.215 57.877 58.100 -0.014 0.000 1.252 471 Y CB 0.361 38.809 38.460 -0.020 0.000 1.123 471 Y HN 0.161 nan 8.280 nan 0.000 0.524 472 N N 0.708 119.456 118.700 0.080 0.000 2.741 472 N HA -0.232 4.512 4.740 0.007 0.000 0.250 472 N C 0.360 175.914 175.510 0.074 0.000 1.115 472 N CA 0.321 53.403 53.050 0.054 0.000 0.724 472 N CB -1.032 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 -0.196 121.088 121.223 0.103 0.000 2.633 473 L HA -0.007 4.337 4.340 0.007 0.000 0.235 473 L C 2.029 178.950 176.870 0.085 0.000 1.163 473 L CA 0.915 55.806 54.840 0.086 0.000 0.859 473 L CB -0.719 41.390 42.059 0.083 0.000 0.973 473 L HN 0.472 nan 8.230 nan 0.000 0.451 474 G N 1.149 110.005 108.800 0.093 0.000 2.665 474 G HA2 -0.385 3.579 3.960 0.007 0.000 0.326 474 G HA3 -0.385 3.579 3.960 0.007 0.000 0.326 474 G C 0.564 175.572 174.900 0.179 0.000 1.231 474 G CA 0.520 45.683 45.100 0.106 0.000 0.992 474 G HN 0.245 nan 8.290 nan 0.000 0.549 475 L N 1.332 122.636 121.223 0.136 0.000 2.685 475 L HA 0.288 4.632 4.340 0.007 0.000 0.233 475 L C 0.513 177.410 176.870 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 42.327 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 4.790 4.640 0.007 0.000 0.233 476 D C 1.223 177.517 176.300 -0.010 0.000 1.161 476 D CA -0.008 53.997 54.000 0.008 0.000 1.003 476 D CB 0.392 41.201 40.800 0.015 0.000 1.034 476 D HN 0.131 nan 8.370 nan 0.000 0.514 477 L N 1.322 122.511 121.223 -0.057 0.000 2.156 477 L HA -0.026 4.318 4.340 0.007 0.000 0.208 477 L C 2.493 179.319 176.870 -0.073 0.000 1.095 477 L CA 0.506 55.293 54.840 -0.089 0.000 0.770 477 L CB -0.276 41.649 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 4.174 4.340 0.007 0.000 0.238 478 R C 2.081 178.409 176.300 0.046 0.000 1.136 478 R CA 2.124 58.197 56.100 -0.044 0.000 0.959 478 R CB -0.444 29.749 30.300 -0.178 0.000 0.856 478 R HN 0.177 nan 8.270 nan 0.000 0.437 479 T N 0.572 115.112 114.554 -0.023 0.000 2.867 479 T HA -0.035 4.319 4.350 0.007 0.000 0.268 479 T C 1.803 176.491 174.700 -0.019 0.000 1.057 479 T CA 1.165 63.248 62.100 -0.027 0.000 1.136 479 T CB -0.212 68.616 68.868 -0.067 0.000 0.874 479 T HN 0.503 nan 8.240 nan 0.000 0.466 480 A N 1.592 124.404 122.820 -0.013 0.000 1.877 480 A HA 0.153 4.478 4.320 0.007 0.000 0.216 480 A C 2.669 180.238 177.584 -0.026 0.000 1.186 480 A CA 1.811 53.843 52.037 -0.010 0.000 0.620 480 A CB -1.197 17.813 19.000 0.017 0.000 0.822 480 A HN 0.493 nan 8.150 nan 0.000 0.443 481 A N -1.316 121.486 122.820 -0.030 0.000 1.883 481 A HA -0.150 4.174 4.320 0.007 0.000 0.217 481 A C 2.112 179.634 177.584 -0.104 0.000 1.186 481 A CA 1.755 53.750 52.037 -0.069 0.000 0.624 481 A CB -0.932 18.020 19.000 -0.080 0.000 0.822 481 A HN 0.594 nan 8.150 nan 0.000 0.444 482 Y N -0.345 119.873 120.300 -0.137 0.000 2.242 482 Y HA -0.141 4.413 4.550 0.007 0.000 0.291 482 Y C 2.594 178.349 175.900 -0.243 0.000 1.137 482 Y CA 1.326 59.300 58.100 -0.209 0.000 1.181 482 Y CB -0.420 37.884 38.460 -0.260 0.000 0.989 482 Y HN 0.101 nan 8.280 nan 0.000 0.527 483 V N 0.445 120.313 119.914 -0.077 0.000 2.332 483 V HA -0.331 3.793 4.120 0.007 0.000 0.248 483 V C 1.900 177.931 176.094 -0.106 0.000 1.055 483 V CA 2.048 64.250 62.300 -0.164 0.000 1.038 483 V CB -0.525 31.169 31.823 -0.216 0.000 0.651 483 V HN 0.479 nan 8.190 nan 0.000 0.450 484 N N 0.439 119.101 118.700 -0.063 0.000 2.135 484 N HA -0.067 4.677 4.740 0.007 0.000 0.186 484 N C 1.917 177.421 175.510 -0.009 0.000 1.027 484 N CA 1.648 54.681 53.050 -0.028 0.000 0.849 484 N CB -0.579 37.893 38.487 -0.026 0.000 1.002 484 N HN 0.471 nan 8.380 nan 0.000 0.425 485 A N 1.455 124.255 122.820 -0.033 0.000 1.877 485 A HA -0.065 4.259 4.320 0.007 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 18.271 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 3.905 4.170 0.007 0.000 0.243 486 I C 2.596 178.779 176.117 0.111 0.000 1.085 486 I CA 1.615 62.928 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 0.426 nan 8.210 nan 0.000 0.408 487 E N 0.941 121.172 120.200 0.052 0.000 2.110 487 E HA -0.235 4.119 4.350 0.007 0.000 0.193 487 E C 2.190 178.902 176.600 0.187 0.000 0.988 487 E CA 1.271 57.735 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 4.229 4.320 0.007 0.000 0.207 488 K C 2.221 178.937 176.600 0.193 0.000 1.049 488 K CA 1.132 57.505 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 1.040 121.109 119.914 0.258 0.000 2.343 489 V HA -0.230 3.894 4.120 0.007 0.000 0.247 489 V C 1.975 178.321 176.094 0.421 0.000 1.051 489 V CA 1.626 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 0.004 0.000 0.300 490 F C 2.561 178.482 175.800 0.202 0.000 1.085 490 F CA 1.580 59.717 58.000 0.229 0.000 1.326 490 F CB -0.257 38.817 39.000 0.123 0.000 1.027 490 F HN -0.079 nan 8.300 nan 0.000 0.497 491 R N -0.044 120.582 120.500 0.210 0.000 2.083 491 R HA -0.175 4.169 4.340 0.007 0.000 0.237 491 R C 2.156 178.439 176.300 -0.028 0.000 1.137 491 R CA 2.020 58.171 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 -0.118 119.799 119.914 0.004 0.000 2.287 492 V HA -0.276 3.848 4.120 0.007 0.000 0.248 492 V C 1.927 177.926 176.094 -0.158 0.000 1.053 492 V CA 1.803 64.056 62.300 -0.078 0.000 1.027 492 V CB -0.726 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 0.542 120.746 120.300 -0.161 0.000 2.274 493 Y HA -0.185 4.370 4.550 0.007 0.000 0.290 493 Y C 2.496 178.225 175.900 -0.284 0.000 1.145 493 Y CA 1.721 59.701 58.100 -0.200 0.000 1.203 493 Y CB -0.683 37.661 38.460 -0.194 0.000 0.984 493 Y HN 0.310 nan 8.280 nan 0.000 0.533 494 N N 0.195 118.723 118.700 -0.286 0.000 2.025 494 N HA -0.236 4.508 4.740 0.007 0.000 0.194 494 N C 1.430 176.868 175.510 -0.120 0.000 1.044 494 N CA 1.703 54.590 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 0.170 120.313 120.200 -0.094 0.000 2.208 495 E HA 0.009 4.363 4.350 0.007 0.000 0.193 495 E C 1.662 178.220 176.600 -0.069 0.000 0.988 495 E CA 0.624 56.986 56.400 -0.063 0.000 0.828 495 E CB -0.036 29.636 29.700 -0.046 0.000 0.763 495 E HN 0.387 nan 8.360 nan 0.000 0.478 496 A N 0.157 122.921 122.820 -0.093 0.000 2.015 496 A HA 0.129 4.453 4.320 0.007 0.000 0.219 496 A C 1.918 179.440 177.584 -0.103 0.000 1.163 496 A CA 1.047 53.021 52.037 -0.104 0.000 0.646 496 A CB -0.751 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 -1.555 107.197 108.800 -0.080 0.000 2.198 497 G HA2 -0.131 3.833 3.960 0.007 0.000 0.260 497 G HA3 -0.131 3.833 3.960 0.007 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 1.379 nan 8.290 nan 0.000 0.507 498 V N -1.138 118.742 119.914 -0.058 0.000 0.690 498 V HA -0.417 3.707 4.120 0.007 0.000 0.092 498 V C 2.191 178.158 176.094 -0.212 0.000 0.789 498 V CA 3.859 66.141 62.300 -0.030 0.000 3.100 498 V CB -1.804 30.045 31.823 0.044 0.000 0.195 498 V HN 2.651 nan 8.190 nan 0.000 0.099 499 T N -0.451 113.941 114.554 -0.269 0.000 3.549 499 T HA -0.138 4.216 4.350 0.007 0.000 0.398 499 T C -0.278 173.606 174.700 -1.360 0.000 0.766 499 T CA 1.335 63.031 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 2.420 nan 8.240 nan 0.000 0.693 500 F N -3.646 116.317 119.950 0.022 0.000 2.168 500 F HA 0.091 4.622 4.527 0.008 0.000 0.408 500 F C 0.487 176.275 175.800 -0.021 0.000 1.284 500 F CA -0.308 57.695 58.000 0.006 0.000 1.258 500 F CB -2.347 36.646 39.000 -0.011 0.000 3.622 500 F HN 1.222 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 4.354 4.350 0.007 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