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_D DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRQTQEQ KRNRVRGILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSHQRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDED LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPNMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFIENA SYMSILGMTP GFGDKTFAVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC VAVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPQADKIF LERNIMVIPD LYLNAGGVTV SYFQILKNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 D N 1.911 122.311 120.400 -0.001 0.000 2.373 2 D HA 0.446 5.086 4.640 -0.001 0.000 0.227 2 D C 0.399 176.695 176.300 -0.006 0.000 1.091 2 D CA -0.144 53.854 54.000 -0.003 0.000 0.840 2 D CB 0.791 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 4.420 4.340 -0.001 0.000 0.269 3 R C 0.104 176.399 176.300 -0.008 0.000 1.048 3 R CA -0.084 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 0.678 120.873 120.200 -0.008 0.000 2.811 4 E HA -0.235 4.114 4.350 -0.001 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 -0.012 0.000 0.661 4 E CB -1.762 27.931 29.700 -0.011 0.000 1.086 4 E HN 0.686 nan 8.360 nan 0.000 0.354 5 D N 0.402 120.790 120.400 -0.020 0.000 2.774 5 D HA -0.048 4.592 4.640 -0.001 0.000 0.175 5 D C -1.041 175.241 176.300 -0.030 0.000 0.997 5 D CA 0.993 54.976 54.000 -0.028 0.000 0.844 5 D CB -1.301 39.479 40.800 -0.033 0.000 0.894 5 D HN 0.704 nan 8.370 nan 0.000 0.431 6 D N 0.800 121.185 120.400 -0.026 0.000 2.346 6 D HA 0.438 5.078 4.640 -0.001 0.000 0.255 6 D C -2.551 173.736 176.300 -0.022 0.000 1.276 6 D CA -1.117 52.867 54.000 -0.027 0.000 0.941 6 D CB 1.331 42.122 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 -0.391 176.918 177.300 0.014 0.000 1.258 7 P CA -0.792 62.294 63.100 -0.023 0.000 0.811 7 P CB 0.580 32.245 31.700 -0.059 0.000 1.063 8 N N 1.814 120.540 118.700 0.043 0.000 2.406 8 N HA -0.021 4.719 4.740 -0.001 0.000 0.265 8 N C 0.868 176.488 175.510 0.184 0.000 1.203 8 N CA -0.054 53.062 53.050 0.109 0.000 0.945 8 N CB -0.078 38.471 38.487 0.103 0.000 1.165 8 N HN 0.443 nan 8.380 nan 0.000 0.485 9 F N 3.669 123.642 119.950 0.038 0.000 2.111 9 F HA -0.346 4.180 4.527 -0.001 0.000 0.300 9 F C 1.481 177.318 175.800 0.061 0.000 1.088 9 F CA 1.232 59.257 58.000 0.043 0.000 1.243 9 F CB -0.057 38.987 39.000 0.074 0.000 0.996 9 F HN 0.570 nan 8.300 nan 0.000 0.483 10 F N 1.030 121.068 119.950 0.147 0.000 2.163 10 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 10 F C 2.158 177.981 175.800 0.038 0.000 1.094 10 F CA 1.490 59.510 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 0.223 120.707 120.400 0.140 0.000 2.097 11 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 11 K C 2.160 178.677 176.600 -0.137 0.000 1.049 11 K CA 1.780 58.072 56.287 0.008 0.000 0.933 11 K CB -0.542 31.994 32.500 0.060 0.000 0.717 11 K HN 0.420 nan 8.250 nan 0.000 0.442 12 M N -0.222 119.301 119.600 -0.130 0.000 2.065 12 M HA -0.196 4.284 4.480 -0.001 0.000 0.259 12 M C 1.596 177.560 176.300 -0.559 0.000 1.069 12 M CA 1.736 56.835 55.300 -0.334 0.000 1.110 12 M CB -0.075 32.380 32.600 -0.243 0.000 1.328 12 M HN -0.042 nan 8.290 nan 0.000 0.405 13 V N 0.754 120.509 119.914 -0.265 0.000 2.594 13 V HA -0.233 3.887 4.120 -0.001 0.000 0.253 13 V C 2.067 178.078 176.094 -0.138 0.000 1.069 13 V CA 1.984 64.237 62.300 -0.079 0.000 1.082 13 V CB -0.987 30.906 31.823 0.116 0.000 0.680 13 V HN 0.547 nan 8.190 nan 0.000 0.469 14 E N 0.398 120.423 120.200 -0.292 0.000 2.110 14 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 14 E C 2.339 178.880 176.600 -0.099 0.000 0.988 14 E CA 1.181 57.440 56.400 -0.234 0.000 0.804 14 E CB -0.397 29.130 29.700 -0.288 0.000 0.745 14 E HN 0.665 nan 8.360 nan 0.000 0.458 15 G N 0.841 109.528 108.800 -0.189 0.000 2.433 15 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 15 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 15 G C 1.366 176.202 174.900 -0.105 0.000 1.186 15 G CA 0.410 45.414 45.100 -0.160 0.000 0.779 15 G HN 0.196 nan 8.290 nan 0.000 0.543 16 F N -0.283 119.510 119.950 -0.261 0.000 2.120 16 F HA -0.129 4.398 4.527 -0.001 0.000 0.300 16 F C 2.365 177.681 175.800 -0.808 0.000 1.095 16 F CA 1.002 58.659 58.000 -0.571 0.000 1.249 16 F CB -0.308 38.266 39.000 -0.710 0.000 0.995 16 F HN 0.172 nan 8.300 nan 0.000 0.480 17 F N 1.553 121.190 119.950 -0.522 0.000 2.075 17 F HA -0.255 4.271 4.527 -0.001 0.000 0.297 17 F C 2.219 177.882 175.800 -0.227 0.000 1.113 17 F CA 1.820 59.597 58.000 -0.372 0.000 1.218 17 F CB -0.556 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 0.088 120.543 120.400 0.093 0.000 2.158 18 D HA -0.235 4.405 4.640 -0.001 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 -0.474 40.351 40.800 0.042 0.000 0.941 18 D HN 0.324 nan 8.370 nan 0.000 0.456 19 R N 0.277 120.697 120.500 -0.134 0.000 2.081 19 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 19 R C 2.320 178.500 176.300 -0.200 0.000 1.131 19 R CA 1.598 57.617 56.100 -0.135 0.000 0.960 19 R CB -0.415 29.826 30.300 -0.099 0.000 0.856 19 R HN 0.184 nan 8.270 nan 0.000 0.436 20 G N -0.135 108.500 108.800 -0.275 0.000 2.402 20 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.216 20 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.216 20 G C 1.514 176.196 174.900 -0.362 0.000 1.162 20 G CA 0.693 45.613 45.100 -0.299 0.000 0.777 20 G HN 0.466 nan 8.290 nan 0.000 0.539 21 A N 1.104 123.664 122.820 -0.435 0.000 1.917 21 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 21 A C 2.722 180.158 177.584 -0.247 0.000 1.182 21 A CA 2.531 54.341 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 -0.161 4.309 4.470 -0.001 0.000 0.220 22 S C 1.840 176.337 174.600 -0.172 0.000 1.035 22 S CA 1.554 59.668 58.200 -0.143 0.000 1.031 22 S CB -0.614 62.522 63.200 -0.108 0.000 0.928 22 S HN 0.535 nan 8.310 nan 0.000 0.433 23 I N 1.636 122.067 120.570 -0.232 0.000 2.194 23 I HA -0.171 3.998 4.170 -0.001 0.000 0.246 23 I C 1.904 177.779 176.117 -0.405 0.000 1.093 23 I CA 1.203 62.303 61.300 -0.334 0.000 1.355 23 I CB -0.443 37.272 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 3.406 24 V HA -0.057 4.063 4.120 -0.001 0.000 0.263 24 V C 2.151 178.125 176.094 -0.200 0.000 1.172 24 V CA 0.570 62.694 62.300 -0.293 0.000 1.140 24 V CB -0.616 31.036 31.823 -0.285 0.000 0.784 24 V HN 0.349 nan 8.190 nan 0.000 0.467 25 E N 1.328 121.415 120.200 -0.189 0.000 2.082 25 E HA -0.363 3.987 4.350 -0.001 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 -0.087 120.276 120.400 -0.061 0.000 2.224 26 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 26 D C 1.873 178.159 176.300 -0.022 0.000 0.965 26 D CA 0.806 54.787 54.000 -0.031 0.000 0.852 26 D CB -0.004 40.794 40.800 -0.003 0.000 0.947 26 D HN -0.050 nan 8.370 nan 0.000 0.494 27 K N 0.472 120.866 120.400 -0.010 0.000 2.057 27 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 27 K C 2.151 178.729 176.600 -0.037 0.000 1.049 27 K CA 0.754 57.048 56.287 0.012 0.000 0.931 27 K CB -0.447 32.099 32.500 0.075 0.000 0.714 27 K HN 0.284 nan 8.250 nan 0.000 0.440 28 L N 0.630 121.775 121.223 -0.130 0.000 2.027 28 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 28 L C 2.527 179.332 176.870 -0.109 0.000 1.074 28 L CA 0.829 55.531 54.840 -0.230 0.000 0.745 28 L CB -0.518 41.178 42.059 -0.605 0.000 0.898 28 L HN -0.084 nan 8.230 nan 0.000 0.433 29 V N -0.139 119.720 119.914 -0.092 0.000 2.568 29 V HA -0.279 3.840 4.120 -0.001 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 0.955 121.159 120.200 0.007 0.000 2.047 30 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 30 E C 1.545 178.170 176.600 0.042 0.000 0.987 30 E CA 1.463 57.877 56.400 0.022 0.000 0.799 30 E CB -0.227 29.485 29.700 0.020 0.000 0.752 30 E HN 0.946 nan 8.360 nan 0.000 0.449 31 D N -0.992 119.443 120.400 0.059 0.000 2.336 31 D HA 0.045 4.684 4.640 -0.001 0.000 0.228 31 D C 0.083 176.465 176.300 0.137 0.000 1.120 31 D CA -0.186 53.869 54.000 0.093 0.000 0.839 31 D CB 0.089 40.951 40.800 0.103 0.000 0.932 31 D HN -0.009 nan 8.370 nan 0.000 0.509 32 L N 0.157 121.461 121.223 0.134 0.000 2.540 32 L HA 0.320 4.660 4.340 -0.001 0.000 0.215 32 L C 1.430 178.355 176.870 0.092 0.000 1.204 32 L CA 0.240 55.171 54.840 0.151 0.000 0.841 32 L CB 0.534 42.680 42.059 0.145 0.000 1.420 32 L HN -0.123 nan 8.230 nan 0.000 0.519 33 K N -1.389 119.054 120.400 0.072 0.000 2.608 33 K HA 0.155 4.474 4.320 -0.001 0.000 0.209 33 K C -0.458 176.163 176.600 0.035 0.000 1.369 33 K CA 0.210 56.526 56.287 0.048 0.000 1.029 33 K CB 0.390 32.916 32.500 0.043 0.000 1.139 33 K HN 0.787 nan 8.250 nan 0.000 0.623 34 T N -1.724 112.849 114.554 0.032 0.000 2.856 34 T HA 0.537 4.886 4.350 -0.001 0.000 0.283 34 T C 0.899 175.612 174.700 0.021 0.000 1.008 34 T CA -0.341 61.774 62.100 0.024 0.000 0.997 34 T CB 2.894 71.772 68.868 0.018 0.000 0.992 34 T HN 0.064 nan 8.240 nan 0.000 0.454 35 R N 2.016 122.526 120.500 0.017 0.000 2.567 35 R HA -0.286 4.054 4.340 -0.001 0.000 0.270 35 R C 0.070 176.379 176.300 0.015 0.000 0.885 35 R CA 2.669 58.778 56.100 0.015 0.000 0.264 35 R CB -1.639 28.669 30.300 0.012 0.000 0.580 35 R HN 0.833 nan 8.270 nan 0.000 0.235 36 Q N -1.536 118.273 119.800 0.016 0.000 2.359 36 Q HA 0.636 4.976 4.340 -0.001 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 -0.554 114.011 114.554 0.018 0.000 2.647 37 T HA 0.551 4.900 4.350 -0.001 0.000 0.295 37 T C -1.864 172.846 174.700 0.017 0.000 1.126 37 T CA -0.193 61.919 62.100 0.021 0.000 1.040 37 T CB 0.947 69.828 68.868 0.023 0.000 1.472 37 T HN 0.623 nan 8.240 nan 0.000 0.500 38 Q N 1.252 121.062 119.800 0.017 0.000 2.461 38 Q HA 0.031 4.371 4.340 -0.001 0.000 0.152 38 Q C -0.350 175.659 176.000 0.015 0.000 0.497 38 Q CA 0.617 56.429 55.803 0.014 0.000 1.066 38 Q CB -2.138 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 0.161 120.371 120.200 0.016 0.000 2.971 39 E HA -0.335 4.015 4.350 -0.001 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 -0.697 29.010 29.700 0.011 0.000 1.410 39 E HN 0.685 nan 8.360 nan 0.000 0.445 40 Q N 0.985 120.799 119.800 0.022 0.000 2.230 40 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 40 Q C 1.863 177.883 176.000 0.033 0.000 0.963 40 Q CA 1.355 57.173 55.803 0.025 0.000 0.866 40 Q CB 0.193 28.945 28.738 0.024 0.000 0.931 40 Q HN 0.247 nan 8.270 nan 0.000 0.452 41 K N 0.294 120.715 120.400 0.036 0.000 2.015 41 K HA -0.265 4.054 4.320 -0.001 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 0.709 121.226 120.500 0.028 0.000 2.117 42 R HA -0.155 4.184 4.340 -0.001 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 0.496 119.214 118.700 0.029 0.000 2.106 43 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 43 N C 1.795 177.335 175.510 0.050 0.000 1.029 43 N CA 1.604 54.674 53.050 0.033 0.000 0.848 43 N CB -0.414 38.090 38.487 0.029 0.000 1.007 43 N HN 0.377 nan 8.380 nan 0.000 0.423 44 R N 1.328 121.866 120.500 0.063 0.000 2.091 44 R HA -0.067 4.272 4.340 -0.001 0.000 0.238 44 R C 1.806 178.191 176.300 0.142 0.000 1.136 44 R CA 1.349 57.503 56.100 0.090 0.000 0.959 44 R CB -0.558 29.797 30.300 0.091 0.000 0.856 44 R HN -0.056 nan 8.270 nan 0.000 0.437 45 V N 1.701 121.698 119.914 0.139 0.000 2.295 45 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 45 V C 2.622 178.779 176.094 0.105 0.000 1.049 45 V CA 2.096 64.485 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 0.222 120.756 120.500 0.056 0.000 2.120 46 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 46 R C 2.400 178.741 176.300 0.069 0.000 1.123 46 R CA 1.353 57.484 56.100 0.051 0.000 0.975 46 R CB -0.907 29.412 30.300 0.032 0.000 0.866 46 R HN 0.604 nan 8.270 nan 0.000 0.446 47 G N 1.729 110.572 108.800 0.073 0.000 2.453 47 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.215 47 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.215 47 G C 1.551 176.485 174.900 0.057 0.000 1.201 47 G CA 0.470 45.605 45.100 0.059 0.000 0.784 47 G HN 0.154 nan 8.290 nan 0.000 0.545 48 I N 0.558 121.182 120.570 0.090 0.000 2.194 48 I HA -0.203 3.967 4.170 -0.001 0.000 0.246 48 I C 2.746 178.876 176.117 0.022 0.000 1.093 48 I CA 0.814 62.138 61.300 0.040 0.000 1.355 48 I CB -0.269 37.832 38.000 0.167 0.000 1.046 48 I HN 0.118 nan 8.210 nan 0.000 0.413 49 L N 0.051 121.356 121.223 0.137 0.000 2.127 49 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 49 L C 2.705 179.651 176.870 0.127 0.000 1.089 49 L CA 1.349 56.310 54.840 0.201 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 4.284 4.340 -0.001 0.000 0.223 50 R C 2.223 178.513 176.300 -0.016 0.000 1.088 50 R CA 1.089 57.205 56.100 0.027 0.000 0.985 50 R CB -0.217 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 3.944 4.170 -0.001 0.000 0.245 51 I C 2.136 178.181 176.117 -0.119 0.000 1.104 51 I CA 1.174 62.426 61.300 -0.080 0.000 1.397 51 I CB -0.170 37.763 38.000 -0.112 0.000 1.072 51 I HN 0.089 nan 8.210 nan 0.000 0.417 52 I N 0.780 121.250 120.570 -0.167 0.000 2.286 52 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 52 I C 2.524 178.630 176.117 -0.017 0.000 1.115 52 I CA 1.288 62.553 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 4.146 4.320 -0.001 0.000 0.210 53 K C -0.539 176.103 176.600 0.070 0.000 1.049 53 K CA 1.823 57.981 56.287 -0.215 0.000 0.927 53 K CB -1.056 31.261 32.500 -0.305 0.000 0.713 53 K HN 0.170 nan 8.250 nan 0.000 0.443 54 P HA -0.168 nan 4.420 nan 0.000 0.207 54 P C -0.520 176.764 177.300 -0.027 0.000 0.926 54 P CA 1.092 64.230 63.100 0.063 0.000 0.982 54 P CB 0.182 31.860 31.700 -0.036 0.000 0.686 55 C N -2.850 116.297 119.300 -0.255 0.000 3.142 55 C HA -0.012 4.447 4.460 -0.001 0.000 0.355 55 C C 0.165 175.083 174.990 -0.120 0.000 0.970 55 C CA -0.615 58.284 59.018 -0.199 0.000 1.412 55 C CB -2.167 25.544 27.740 -0.048 0.000 1.758 55 C HN 0.483 nan 8.230 nan 0.000 0.427 56 N N 1.151 119.798 118.700 -0.089 0.000 2.362 56 N HA 0.275 5.014 4.740 -0.001 0.000 0.204 56 N C -0.283 174.986 175.510 -0.403 0.000 1.166 56 N CA 0.196 53.151 53.050 -0.158 0.000 0.831 56 N CB 0.073 38.514 38.487 -0.076 0.000 1.008 56 N HN 0.841 nan 8.380 nan 0.000 0.472 57 H N -1.393 117.775 119.070 0.164 0.000 3.151 57 H HA 0.367 4.923 4.556 -0.001 0.000 0.333 57 H C -1.754 173.747 175.328 0.288 0.000 1.093 57 H CA -0.848 55.366 56.048 0.277 0.000 1.342 57 H CB 1.526 31.517 29.762 0.381 0.000 1.983 57 H HN -0.187 nan 8.280 nan 0.000 0.503 58 V N 3.525 123.630 119.914 0.319 0.000 2.577 58 V HA 0.210 4.330 4.120 -0.001 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 1.879 33.743 31.823 0.067 0.000 1.017 58 V HN 0.479 nan 8.190 nan 0.000 0.436 59 L N 4.781 125.842 121.223 -0.270 0.000 2.275 59 L HA 0.743 5.082 4.340 -0.001 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 -0.424 0.000 0.805 59 L CB 1.726 43.130 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 -0.035 0.000 2.449 60 S HA 0.795 5.265 4.470 -0.001 0.000 0.310 60 S C -0.645 173.898 174.600 -0.094 0.000 1.096 60 S CA -0.604 57.601 58.200 0.009 0.000 1.095 60 S CB 1.463 64.767 63.200 0.173 0.000 1.007 60 S HN 0.383 nan 8.310 nan 0.000 0.474 61 L N 1.520 122.654 121.223 -0.147 0.000 2.271 61 L HA 0.807 5.147 4.340 -0.001 0.000 0.265 61 L C 0.166 177.042 176.870 0.011 0.000 1.013 61 L CA -0.386 54.449 54.840 -0.008 0.000 0.820 61 L CB 1.613 43.750 42.059 0.130 0.000 1.352 61 L HN 0.649 nan 8.230 nan 0.000 0.443 62 S N 0.222 116.004 115.700 0.136 0.000 2.562 62 S HA 0.804 5.273 4.470 -0.001 0.000 0.274 62 S C -1.638 173.102 174.600 0.234 0.000 1.160 62 S CA -0.528 57.706 58.200 0.056 0.000 0.933 62 S CB 1.229 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 1.179 121.123 119.950 -0.010 0.000 2.622 63 F HA 0.689 5.215 4.527 -0.001 0.000 0.318 63 F C -3.136 172.694 175.800 0.049 0.000 1.135 63 F CA -1.941 56.066 58.000 0.013 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 0.352 nan 4.420 nan 0.000 0.272 64 P C -0.963 176.541 177.300 0.341 0.000 1.230 64 P CA -0.173 63.052 63.100 0.209 0.000 0.788 64 P CB 2.638 34.437 31.700 0.165 0.000 0.949 65 I N 0.675 121.451 120.570 0.343 0.000 2.752 65 I HA 0.362 4.531 4.170 -0.001 0.000 0.295 65 I C -1.022 175.093 176.117 -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 6.920 127.237 120.500 -0.306 0.000 2.202 66 R HA 0.452 4.792 4.340 -0.001 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 30.467 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 0.051 4.391 4.340 -0.001 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 1.139 121.483 120.400 -0.095 0.000 2.494 68 D HA 0.040 4.680 4.640 -0.001 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 -2.250 118.080 120.400 -0.116 0.000 3.709 69 D HA 0.154 4.793 4.640 -0.001 0.000 0.246 69 D C 1.050 177.272 176.300 -0.131 0.000 1.445 69 D CA -0.208 53.731 54.000 -0.103 0.000 0.861 69 D CB -0.346 40.407 40.800 -0.078 0.000 1.433 69 D HN 0.124 nan 8.370 nan 0.000 0.723 70 G N 2.234 110.921 108.800 -0.188 0.000 5.218 70 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.342 70 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.342 70 G C 0.554 175.258 174.900 -0.327 0.000 1.391 70 G CA 1.355 46.304 45.100 -0.253 0.000 1.096 70 G HN 1.419 nan 8.290 nan 0.000 0.831 71 S N 0.708 116.311 115.700 -0.160 0.000 4.268 71 S HA -0.114 4.355 4.470 -0.001 0.000 0.291 71 S C 0.162 174.706 174.600 -0.093 0.000 0.440 71 S CA 1.292 59.442 58.200 -0.083 0.000 1.363 71 S CB -1.118 62.045 63.200 -0.062 0.000 1.853 71 S HN 0.698 nan 8.310 nan 0.000 0.331 72 W N 2.006 123.297 121.300 -0.014 0.000 2.210 72 W HA 0.408 5.067 4.660 -0.001 0.000 0.330 72 W C 0.993 177.498 176.519 -0.023 0.000 1.334 72 W CA -0.090 57.246 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 2.079 122.410 120.200 0.218 0.000 2.272 73 E HA 0.401 4.751 4.350 -0.001 0.000 0.269 73 E C -1.587 175.049 176.600 0.060 0.000 0.877 73 E CA -0.712 55.750 56.400 0.103 0.000 0.755 73 E CB 1.821 31.559 29.700 0.063 0.000 1.192 73 E HN 0.152 nan 8.360 nan 0.000 0.422 74 V N 5.756 125.666 119.914 -0.006 0.000 2.364 74 V HA 0.258 4.377 4.120 -0.001 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 2.713 123.006 120.570 -0.461 0.000 2.498 75 I HA 0.653 4.822 4.170 -0.001 0.000 0.301 75 I C -0.104 175.697 176.117 -0.528 0.000 0.984 75 I CA -0.095 60.894 61.300 -0.517 0.000 1.204 75 I CB 1.391 38.995 38.000 -0.661 0.000 1.362 75 I HN 0.588 nan 8.210 nan 0.000 0.471 76 E N 3.674 123.678 120.200 -0.326 0.000 2.214 76 E HA 0.746 5.095 4.350 -0.001 0.000 0.274 76 E C -0.411 176.005 176.600 -0.306 0.000 0.977 76 E CA -1.040 55.193 56.400 -0.279 0.000 0.827 76 E CB 1.859 31.441 29.700 -0.197 0.000 1.130 76 E HN 0.992 nan 8.360 nan 0.000 0.394 77 G N 1.075 109.642 108.800 -0.389 0.000 2.692 77 G HA2 0.584 4.543 3.960 -0.001 0.000 0.291 77 G HA3 0.584 4.543 3.960 -0.001 0.000 0.291 77 G C -1.876 172.752 174.900 -0.452 0.000 1.423 77 G CA -0.489 44.479 45.100 -0.220 0.000 0.843 77 G HN 0.385 nan 8.290 nan 0.000 0.486 78 Y N -1.131 119.377 120.300 0.347 0.000 2.670 78 Y HA 0.841 5.391 4.550 -0.001 0.000 0.334 78 Y C -0.078 175.977 175.900 0.257 0.000 1.185 78 Y CA -1.204 57.022 58.100 0.210 0.000 1.053 78 Y CB 2.681 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 1.039 121.701 120.500 0.270 0.000 2.542 79 R HA 0.822 5.161 4.340 -0.001 0.000 0.284 79 R C -2.075 174.358 176.300 0.223 0.000 1.167 79 R CA -0.298 55.941 56.100 0.233 0.000 1.000 79 R CB 1.174 31.580 30.300 0.177 0.000 1.229 79 R HN 0.920 nan 8.270 nan 0.000 0.416 80 A N 3.856 126.814 122.820 0.231 0.000 2.317 80 A HA 0.527 4.846 4.320 -0.001 0.000 0.327 80 A C -0.895 176.838 177.584 0.247 0.000 1.178 80 A CA -0.622 51.553 52.037 0.230 0.000 0.817 80 A CB 1.225 20.303 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 0.288 0.000 2.425 81 Q HA 0.195 4.534 4.340 -0.001 0.000 0.254 81 Q C 0.072 176.106 176.000 0.057 0.000 1.032 81 Q CA -0.323 55.566 55.803 0.142 0.000 0.798 81 Q CB 1.261 30.080 28.738 0.135 0.000 1.210 81 Q HN 1.007 nan 8.270 nan 0.000 0.491 82 H N 1.331 120.366 119.070 -0.060 0.000 2.363 82 H HA 0.096 4.651 4.556 -0.001 0.000 0.301 82 H C 0.043 175.299 175.328 -0.120 0.000 1.074 82 H CA 1.139 57.148 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 -2.004 113.606 115.700 -0.149 0.000 2.607 83 S HA 0.311 4.780 4.470 -0.001 0.000 0.273 83 S C -1.403 172.969 174.600 -0.380 0.000 1.148 83 S CA -0.731 57.376 58.200 -0.155 0.000 0.833 83 S CB 1.082 64.357 63.200 0.126 0.000 1.130 83 S HN 0.546 nan 8.310 nan 0.000 0.470 84 H N 0.942 120.062 119.070 0.085 0.000 2.750 84 H HA 0.235 4.790 4.556 -0.001 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 0.864 120.690 119.800 0.043 0.000 2.297 85 Q HA 0.018 4.358 4.340 -0.001 0.000 0.204 85 Q C 0.059 176.036 176.000 -0.039 0.000 0.962 85 Q CA 0.949 56.691 55.803 -0.103 0.000 0.879 85 Q CB 0.551 29.174 28.738 -0.190 0.000 0.947 85 Q HN 0.197 nan 8.270 nan 0.000 0.462 86 R N 0.069 120.583 120.500 0.023 0.000 2.750 86 R HA 0.363 4.702 4.340 -0.001 0.000 0.281 86 R C 0.315 176.667 176.300 0.087 0.000 0.972 86 R CA -0.289 55.833 56.100 0.037 0.000 0.912 86 R CB 1.618 31.932 30.300 0.022 0.000 1.187 86 R HN 0.010 nan 8.270 nan 0.000 0.464 87 T N 2.437 117.052 114.554 0.102 0.000 2.688 87 T HA 0.049 4.399 4.350 -0.001 0.000 0.237 87 T C -1.905 172.865 174.700 0.116 0.000 1.120 87 T CA 0.716 62.885 62.100 0.115 0.000 1.469 87 T CB -0.598 68.319 68.868 0.080 0.000 1.032 87 T HN 0.483 nan 8.240 nan 0.000 0.405 88 P HA 0.135 nan 4.420 nan 0.000 0.258 88 P C -0.451 176.800 177.300 -0.081 0.000 1.187 88 P CA -0.006 63.086 63.100 -0.014 0.000 0.767 88 P CB -0.318 31.338 31.700 -0.074 0.000 0.770 89 C N 4.804 124.052 119.300 -0.087 0.000 2.689 89 C HA 0.270 4.729 4.460 -0.001 0.000 0.409 89 C C 1.002 175.864 174.990 -0.214 0.000 1.293 89 C CA 0.416 59.374 59.018 -0.100 0.000 2.136 89 C CB -0.889 26.797 27.740 -0.091 0.000 2.719 89 C HN 0.580 nan 8.230 nan 0.000 0.644 90 K N 0.619 120.911 120.400 -0.179 0.000 2.468 90 K HA 0.668 4.988 4.320 -0.001 0.000 0.252 90 K C -0.582 175.963 176.600 -0.092 0.000 0.932 90 K CA -0.042 56.101 56.287 -0.240 0.000 0.794 90 K CB 1.704 33.952 32.500 -0.419 0.000 1.241 90 K HN 1.052 nan 8.250 nan 0.000 0.428 91 G N 1.032 109.789 108.800 -0.070 0.000 2.442 91 G HA2 0.450 4.409 3.960 -0.001 0.000 0.296 91 G HA3 0.450 4.409 3.960 -0.001 0.000 0.296 91 G C -0.758 174.140 174.900 -0.003 0.000 1.564 91 G CA -0.455 44.633 45.100 -0.019 0.000 0.828 91 G HN 0.740 nan 8.290 nan 0.000 0.571 92 G N -1.094 107.711 108.800 0.009 0.000 2.588 92 G HA2 0.580 4.540 3.960 -0.001 0.000 0.278 92 G HA3 0.580 4.540 3.960 -0.001 0.000 0.278 92 G C -0.312 174.614 174.900 0.043 0.000 1.307 92 G CA -0.667 44.439 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 4.498 4.170 -0.001 0.000 0.285 93 I C 0.044 176.130 176.117 -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 6.183 126.710 120.500 0.045 0.000 2.215 94 R HA 0.355 4.694 4.340 -0.001 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 2.775 123.074 120.300 -0.000 0.000 2.477 95 Y HA 0.324 4.873 4.550 -0.001 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 1.040 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 0.749 116.549 115.700 0.167 0.000 2.565 96 S HA 0.325 4.795 4.470 -0.001 0.000 0.269 96 S C 0.484 175.140 174.600 0.094 0.000 1.153 96 S CA -0.198 58.075 58.200 0.122 0.000 0.835 96 S CB 1.097 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 -0.698 113.908 114.554 0.087 0.000 3.129 97 T HA 0.250 4.599 4.350 -0.001 0.000 0.251 97 T C 0.019 174.766 174.700 0.078 0.000 1.117 97 T CA 0.520 62.666 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 1.293 121.745 120.400 0.086 0.000 2.398 98 D HA 0.162 4.801 4.640 -0.001 0.000 0.210 98 D C 0.794 177.147 176.300 0.090 0.000 1.094 98 D CA -0.184 53.867 54.000 0.084 0.000 0.839 98 D CB 0.624 41.476 40.800 0.086 0.000 0.963 98 D HN 0.457 nan 8.370 nan 0.000 0.506 99 V N 1.107 121.083 119.914 0.103 0.000 2.585 99 V HA 0.425 4.545 4.120 -0.001 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 0.819 32.737 31.823 0.159 0.000 0.953 99 V HN 0.169 nan 8.190 nan 0.000 0.483 100 S N 3.977 119.621 115.700 -0.093 0.000 2.618 100 S HA 0.500 4.969 4.470 -0.001 0.000 0.277 100 S C 0.418 174.714 174.600 -0.507 0.000 1.138 100 S CA -0.137 57.902 58.200 -0.269 0.000 0.844 100 S CB 1.509 64.646 63.200 -0.104 0.000 1.127 100 S HN 0.984 nan 8.310 nan 0.000 0.474 101 V N 1.290 120.792 119.914 -0.688 0.000 2.469 101 V HA -0.141 3.979 4.120 -0.001 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 -0.558 0.000 1.066 101 V CB -1.255 30.344 31.823 -0.373 0.000 0.667 101 V HN 0.906 nan 8.190 nan 0.000 0.461 102 D N -0.581 119.706 120.400 -0.188 0.000 2.194 102 D HA -0.116 4.523 4.640 -0.001 0.000 0.204 102 D C 2.240 178.516 176.300 -0.040 0.000 0.964 102 D CA 0.908 54.852 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 0.392 120.569 120.200 -0.037 0.000 2.072 103 E HA -0.139 4.211 4.350 -0.001 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 3.889 4.120 -0.001 0.000 0.250 104 V C 2.137 178.213 176.094 -0.030 0.000 1.061 104 V CA 1.817 64.092 62.300 -0.041 0.000 1.064 104 V CB -0.295 31.521 31.823 -0.012 0.000 0.670 104 V HN 0.206 nan 8.190 nan 0.000 0.461 105 K N 0.016 120.391 120.400 -0.042 0.000 2.103 105 K HA -0.008 4.312 4.320 -0.001 0.000 0.204 105 K C 2.281 179.009 176.600 0.213 0.000 1.052 105 K CA 1.261 57.578 56.287 0.050 0.000 0.945 105 K CB -0.359 32.040 32.500 -0.168 0.000 0.722 105 K HN 0.466 nan 8.250 nan 0.000 0.443 106 A N 1.308 124.158 122.820 0.050 0.000 1.835 106 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 106 A C 1.966 179.350 177.584 -0.333 0.000 1.199 106 A CA 1.223 53.121 52.037 -0.231 0.000 0.615 106 A CB -0.662 17.735 19.000 -1.005 0.000 0.838 106 A HN 0.084 nan 8.150 nan 0.000 0.444 107 L N -0.189 120.782 121.223 -0.419 0.000 2.081 107 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 107 L C 2.983 179.797 176.870 -0.093 0.000 1.080 107 L CA 1.980 56.697 54.840 -0.206 0.000 0.754 107 L CB -1.548 40.448 42.059 -0.106 0.000 0.893 107 L HN 0.462 nan 8.230 nan 0.000 0.433 108 A N -0.673 122.117 122.820 -0.049 0.000 1.902 108 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 108 A C 2.467 179.955 177.584 -0.159 0.000 1.181 108 A CA 2.075 54.101 52.037 -0.018 0.000 0.623 108 A CB -0.744 18.307 19.000 0.085 0.000 0.818 108 A HN 0.561 nan 8.150 nan 0.000 0.443 109 S N 0.462 116.022 115.700 -0.234 0.000 2.368 109 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 109 S C 1.861 176.150 174.600 -0.518 0.000 1.030 109 S CA 1.433 59.184 58.200 -0.749 0.000 0.999 109 S CB -0.825 62.120 63.200 -0.424 0.000 0.844 109 S HN 0.453 nan 8.310 nan 0.000 0.459 110 L N 0.508 121.658 121.223 -0.122 0.000 2.012 110 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 110 L C 2.952 179.782 176.870 -0.067 0.000 1.073 110 L CA 1.246 56.113 54.840 0.046 0.000 0.748 110 L CB -0.715 41.409 42.059 0.109 0.000 0.891 110 L HN 0.294 nan 8.230 nan 0.000 0.431 111 M N -0.623 118.912 119.600 -0.108 0.000 2.144 111 M HA -0.222 4.258 4.480 -0.001 0.000 0.260 111 M C 2.493 178.715 176.300 -0.130 0.000 1.067 111 M CA 2.335 57.584 55.300 -0.084 0.000 1.095 111 M CB -1.417 31.147 32.600 -0.060 0.000 1.365 111 M HN 0.385 nan 8.290 nan 0.000 0.406 112 T N -0.901 113.470 114.554 -0.305 0.000 2.904 112 T HA -0.113 4.237 4.350 -0.001 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 -0.313 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 1.610 121.871 120.300 -0.065 0.000 2.243 113 Y HA 0.089 4.639 4.550 -0.001 0.000 0.293 113 Y C 2.620 178.457 175.900 -0.104 0.000 1.124 113 Y CA 1.036 59.086 58.100 -0.084 0.000 1.159 113 Y CB -0.067 38.292 38.460 -0.168 0.000 1.008 113 Y HN 0.292 nan 8.280 nan 0.000 0.527 114 K N -0.216 120.207 120.400 0.038 0.000 2.097 114 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 114 K C 1.931 178.534 176.600 0.004 0.000 1.049 114 K CA 1.780 58.072 56.287 0.009 0.000 0.933 114 K CB -0.959 31.542 32.500 0.002 0.000 0.717 114 K HN 0.221 nan 8.250 nan 0.000 0.442 115 C N 1.019 120.317 119.300 -0.004 0.000 2.411 115 C HA 0.001 4.461 4.460 -0.001 0.000 0.279 115 C C 3.013 177.985 174.990 -0.029 0.000 1.288 115 C CA 0.902 59.904 59.018 -0.025 0.000 1.764 115 C CB -1.071 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 4.303 4.320 -0.001 0.000 0.214 116 A C 2.279 179.877 177.584 0.023 0.000 1.183 116 A CA 1.657 53.715 52.037 0.036 0.000 0.622 116 A CB -0.694 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 -0.690 119.238 119.914 0.024 0.000 2.233 117 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 117 V C 2.269 178.387 176.094 0.040 0.000 1.050 117 V CA 2.129 64.445 62.300 0.027 0.000 1.010 117 V CB -0.574 31.272 31.823 0.039 0.000 0.637 117 V HN 0.329 nan 8.190 nan 0.000 0.444 118 V N 0.526 120.464 119.914 0.040 0.000 3.636 118 V HA 0.052 4.172 4.120 -0.001 0.000 0.279 118 V C 0.676 176.768 176.094 -0.003 0.000 1.263 118 V CA 0.763 63.084 62.300 0.035 0.000 1.182 118 V CB -1.273 30.563 31.823 0.021 0.000 0.955 118 V HN 0.948 nan 8.190 nan 0.000 0.443 119 D N 0.406 120.794 120.400 -0.020 0.000 2.980 119 D HA -0.184 4.455 4.640 -0.001 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 -0.739 40.059 40.800 -0.002 0.000 0.906 119 D HN 0.248 nan 8.370 nan 0.000 0.396 120 V N 4.104 123.849 119.914 -0.283 0.000 2.604 120 V HA 0.544 4.664 4.120 -0.001 0.000 0.305 120 V C -1.776 173.899 176.094 -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 0.386 nan 4.420 nan 0.000 0.225 121 P C -1.085 175.920 177.300 -0.491 0.000 1.830 121 P CA 0.105 62.849 63.100 -0.593 0.000 1.051 121 P CB -0.543 30.913 31.700 -0.407 0.000 1.929 122 F N 0.002 119.864 119.950 -0.146 0.000 2.608 122 F HA 0.521 5.048 4.527 -0.001 0.000 0.309 122 F C 1.051 176.806 175.800 -0.075 0.000 1.103 122 F CA -1.282 56.660 58.000 -0.096 0.000 0.954 122 F CB 2.230 41.169 39.000 -0.102 0.000 1.267 122 F HN 0.061 nan 8.300 nan 0.000 0.444 123 G N 0.559 109.441 108.800 0.137 0.000 2.580 123 G HA2 0.501 4.460 3.960 -0.001 0.000 0.278 123 G HA3 0.501 4.460 3.960 -0.001 0.000 0.278 123 G C -0.210 174.695 174.900 0.009 0.000 1.212 123 G CA -0.483 44.642 45.100 0.041 0.000 0.939 123 G HN 0.868 nan 8.290 nan 0.000 0.513 124 G N -1.492 107.288 108.800 -0.032 0.000 2.448 124 G HA2 0.725 4.685 3.960 -0.001 0.000 0.285 124 G HA3 0.725 4.685 3.960 -0.001 0.000 0.285 124 G C -0.373 174.517 174.900 -0.016 0.000 1.176 124 G CA 0.443 45.511 45.100 -0.053 0.000 0.852 124 G HN 1.380 nan 8.290 nan 0.000 0.530 125 A N 0.795 123.611 122.820 -0.008 0.000 2.612 125 A HA 0.871 5.191 4.320 -0.001 0.000 0.293 125 A C -0.934 176.675 177.584 0.042 0.000 1.075 125 A CA -0.746 51.312 52.037 0.035 0.000 0.680 125 A CB 2.355 21.368 19.000 0.022 0.000 1.279 125 A HN 0.959 nan 8.150 nan 0.000 0.411 126 K N -0.376 120.074 120.400 0.085 0.000 2.578 126 K HA 0.794 5.114 4.320 -0.001 0.000 0.269 126 K C -1.439 175.250 176.600 0.149 0.000 0.941 126 K CA 0.533 56.873 56.287 0.087 0.000 0.847 126 K CB 1.984 34.515 32.500 0.052 0.000 1.397 126 K HN 1.982 nan 8.250 nan 0.000 0.422 127 A N 1.324 124.250 122.820 0.178 0.000 2.475 127 A HA 0.898 5.217 4.320 -0.001 0.000 0.301 127 A C -0.804 176.930 177.584 0.251 0.000 1.059 127 A CA -0.297 51.907 52.037 0.279 0.000 0.710 127 A CB 1.822 21.057 19.000 0.393 0.000 1.288 127 A HN 0.829 nan 8.150 nan 0.000 0.408 128 G N -0.719 108.254 108.800 0.289 0.000 2.660 128 G HA2 0.603 4.562 3.960 -0.001 0.000 0.294 128 G HA3 0.603 4.562 3.960 -0.001 0.000 0.294 128 G C -1.796 173.165 174.900 0.101 0.000 1.369 128 G CA -0.547 44.680 45.100 0.212 0.000 0.912 128 G HN 1.131 nan 8.290 nan 0.000 0.479 129 V N 1.228 121.143 119.914 0.003 0.000 2.419 129 V HA 0.311 4.431 4.120 -0.001 0.000 0.287 129 V C 0.403 176.423 176.094 -0.124 0.000 1.017 129 V CA -0.934 61.217 62.300 -0.248 0.000 0.844 129 V CB 1.552 32.998 31.823 -0.628 0.000 1.011 129 V HN 0.807 nan 8.190 nan 0.000 0.429 130 K N 6.205 126.577 120.400 -0.046 0.000 2.024 130 K HA 0.172 4.491 4.320 -0.001 0.000 0.210 130 K C -0.246 176.323 176.600 -0.052 0.000 1.181 130 K CA 0.315 56.606 56.287 0.007 0.000 1.234 130 K CB -0.494 32.049 32.500 0.072 0.000 1.179 130 K HN 0.764 nan 8.250 nan 0.000 0.230 131 I N -1.792 118.739 120.570 -0.065 0.000 3.102 131 I HA 0.339 4.509 4.170 -0.001 0.000 0.310 131 I C -1.398 174.749 176.117 0.051 0.000 1.246 131 I CA -1.245 60.026 61.300 -0.049 0.000 0.979 131 I CB 2.170 39.980 38.000 -0.317 0.000 1.267 131 I HN 0.066 nan 8.210 nan 0.000 0.451 132 N N 3.200 121.998 118.700 0.162 0.000 2.558 132 N HA 0.441 5.180 4.740 -0.001 0.000 0.242 132 N C -2.134 173.520 175.510 0.241 0.000 0.979 132 N CA -1.871 51.281 53.050 0.170 0.000 0.931 132 N CB 1.445 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 64.573 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 4.221 4.320 -0.001 0.000 0.203 134 K C 0.763 177.432 176.600 0.115 0.000 1.046 134 K CA 1.021 57.388 56.287 0.134 0.000 0.938 134 K CB -0.406 32.152 32.500 0.097 0.000 0.737 134 K HN 0.182 nan 8.250 nan 0.000 0.458 135 N N -0.333 118.455 118.700 0.147 0.000 2.276 135 N HA 0.052 4.792 4.740 -0.001 0.000 0.212 135 N C -1.066 174.293 175.510 -0.252 0.000 1.127 135 N CA 0.278 53.292 53.050 -0.059 0.000 0.834 135 N CB 0.416 38.798 38.487 -0.176 0.000 1.014 135 N HN 0.079 nan 8.380 nan 0.000 0.491 136 Y N -0.408 119.898 120.300 0.011 0.000 2.492 136 Y HA 0.285 4.835 4.550 -0.001 0.000 0.346 136 Y C 0.753 176.662 175.900 0.016 0.000 0.997 136 Y CA -1.465 56.634 58.100 -0.001 0.000 1.025 136 Y CB 0.933 39.385 38.460 -0.013 0.000 1.263 136 Y HN -0.158 nan 8.280 nan 0.000 0.454 137 T N -2.139 112.498 114.554 0.137 0.000 2.795 137 T HA 0.004 4.353 4.350 -0.001 0.000 0.314 137 T C 0.561 175.333 174.700 0.121 0.000 1.069 137 T CA -0.368 61.788 62.100 0.094 0.000 1.071 137 T CB 0.623 69.519 68.868 0.045 0.000 0.988 137 T HN 0.559 nan 8.240 nan 0.000 0.543 138 D N 0.530 121.000 120.400 0.118 0.000 2.309 138 D HA -0.056 4.583 4.640 -0.001 0.000 0.212 138 D C 1.826 178.173 176.300 0.077 0.000 0.968 138 D CA 1.281 55.382 54.000 0.169 0.000 0.882 138 D CB -0.107 40.811 40.800 0.198 0.000 0.918 138 D HN 0.945 nan 8.370 nan 0.000 0.503 139 E N -0.110 120.095 120.200 0.009 0.000 2.460 139 E HA -0.016 4.334 4.350 -0.001 0.000 0.200 139 E C 1.136 177.669 176.600 -0.112 0.000 1.011 139 E CA 0.330 56.674 56.400 -0.093 0.000 0.912 139 E CB 0.115 29.779 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 -0.014 4.626 4.640 -0.001 0.000 0.201 140 D C 1.793 178.051 176.300 -0.071 0.000 0.972 140 D CA 0.789 54.791 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 0.618 121.799 121.223 -0.069 0.000 2.093 141 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 141 L C 2.422 179.108 176.870 -0.308 0.000 1.085 141 L CA 0.947 55.727 54.840 -0.100 0.000 0.755 141 L CB -0.226 41.916 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 4.087 4.350 -0.001 0.000 0.192 142 E C 2.148 178.416 176.600 -0.553 0.000 0.991 142 E CA 1.346 56.977 56.400 -1.282 0.000 0.799 142 E CB 0.130 29.049 29.700 -1.302 0.000 0.748 142 E HN 0.327 nan 8.360 nan 0.000 0.449 143 K N 0.138 120.347 120.400 -0.318 0.000 2.044 143 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 143 K C 2.225 178.801 176.600 -0.040 0.000 1.049 143 K CA 1.766 57.967 56.287 -0.143 0.000 0.927 143 K CB -0.230 32.217 32.500 -0.090 0.000 0.713 143 K HN 0.226 nan 8.250 nan 0.000 0.443 144 I N 0.668 121.206 120.570 -0.053 0.000 2.113 144 I HA -0.329 3.841 4.170 -0.001 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 0.365 nan 8.210 nan 0.000 0.402 145 T N 1.235 115.864 114.554 0.124 0.000 2.684 145 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 145 T C 1.945 176.800 174.700 0.258 0.000 1.036 145 T CA 1.449 63.748 62.100 0.333 0.000 1.148 145 T CB -0.458 68.776 68.868 0.611 0.000 0.863 145 T HN 0.426 nan 8.240 nan 0.000 0.436 146 R N 0.158 120.728 120.500 0.116 0.000 2.339 146 R HA 0.170 4.510 4.340 -0.001 0.000 0.199 146 R C 2.318 178.636 176.300 0.031 0.000 1.018 146 R CA 0.767 56.919 56.100 0.087 0.000 1.036 146 R CB -0.306 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 0.378 120.889 120.500 0.019 0.000 2.206 147 R HA 0.064 4.403 4.340 -0.001 0.000 0.198 147 R C 1.434 177.529 176.300 -0.343 0.000 0.986 147 R CA 0.350 56.379 56.100 -0.118 0.000 1.029 147 R CB -0.569 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 0.725 120.481 119.950 -0.324 0.000 2.259 148 F HA 0.001 4.528 4.527 -0.001 0.000 0.298 148 F C 1.499 177.203 175.800 -0.159 0.000 1.088 148 F CA 1.664 59.465 58.000 -0.331 0.000 1.358 148 F CB -0.284 38.730 39.000 0.023 0.000 1.040 148 F HN -0.015 nan 8.300 nan 0.000 0.505 149 T N 0.771 115.304 114.554 -0.035 0.000 2.737 149 T HA -0.174 4.176 4.350 -0.001 0.000 0.265 149 T C 2.109 176.757 174.700 -0.086 0.000 1.038 149 T CA 1.518 63.597 62.100 -0.035 0.000 1.144 149 T CB -0.176 68.749 68.868 0.094 0.000 0.866 149 T HN 0.123 nan 8.240 nan 0.000 0.434 150 M N 1.234 120.772 119.600 -0.104 0.000 2.117 150 M HA -0.042 4.438 4.480 -0.001 0.000 0.262 150 M C 2.297 178.503 176.300 -0.156 0.000 1.065 150 M CA 1.376 56.612 55.300 -0.106 0.000 1.114 150 M CB -0.998 31.540 32.600 -0.104 0.000 1.361 150 M HN 0.201 nan 8.290 nan 0.000 0.408 151 E N 0.498 120.536 120.200 -0.269 0.000 2.058 151 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 151 E C 2.267 178.717 176.600 -0.249 0.000 0.997 151 E CA 1.138 57.364 56.400 -0.289 0.000 0.801 151 E CB -0.622 28.815 29.700 -0.438 0.000 0.746 151 E HN 0.513 nan 8.360 nan 0.000 0.450 152 L N 0.559 121.585 121.223 -0.328 0.000 2.017 152 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 152 L C 2.643 179.501 176.870 -0.020 0.000 1.073 152 L CA 1.175 55.891 54.840 -0.206 0.000 0.745 152 L CB -0.723 41.169 42.059 -0.280 0.000 0.894 152 L HN 0.059 nan 8.230 nan 0.000 0.432 153 A N 0.461 123.277 122.820 -0.006 0.000 1.873 153 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 153 A C 2.322 179.926 177.584 0.034 0.000 1.193 153 A CA 1.990 54.069 52.037 0.070 0.000 0.629 153 A CB -0.525 18.525 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 4.167 4.320 -0.001 0.000 0.208 154 K C 0.798 177.406 176.600 0.012 0.000 1.047 154 K CA 1.370 57.648 56.287 -0.016 0.000 0.928 154 K CB -0.126 32.349 32.500 -0.041 0.000 0.716 154 K HN 0.240 nan 8.250 nan 0.000 0.446 155 K N -0.435 119.991 120.400 0.043 0.000 2.437 155 K HA 0.107 4.427 4.320 -0.001 0.000 0.205 155 K C 0.630 177.349 176.600 0.199 0.000 1.026 155 K CA 0.361 56.716 56.287 0.114 0.000 1.153 155 K CB 0.820 33.385 32.500 0.109 0.000 0.863 155 K HN 0.365 nan 8.250 nan 0.000 0.502 156 G N 1.428 110.288 108.800 0.101 0.000 2.179 156 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 156 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 156 G C 0.208 175.051 174.900 -0.095 0.000 1.010 156 G CA -0.103 44.994 45.100 -0.005 0.000 0.736 156 G HN 0.321 nan 8.290 nan 0.000 0.513 157 F N -0.019 119.886 119.950 -0.076 0.000 2.660 157 F HA 0.588 5.114 4.527 -0.001 0.000 0.297 157 F C 0.981 176.734 175.800 -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 39.445 39.000 -0.080 0.000 1.003 157 F HN 0.282 nan 8.300 nan 0.000 0.524 158 I N -0.244 120.337 120.570 0.019 0.000 2.731 158 I HA 0.601 4.771 4.170 -0.001 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 1.456 39.432 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 4.215 3.960 -0.001 0.000 0.300 159 G HA3 0.256 4.215 3.960 -0.001 0.000 0.300 159 G C -3.148 171.596 174.900 -0.260 0.000 1.582 159 G CA -0.547 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 0.293 31.968 31.700 -0.043 0.000 0.789 161 G N -1.740 107.040 108.800 -0.033 0.000 2.887 161 G HA2 0.050 4.009 3.960 -0.001 0.000 0.211 161 G HA3 0.050 4.009 3.960 -0.001 0.000 0.211 161 G C 1.249 176.133 174.900 -0.027 0.000 1.152 161 G CA 0.559 45.654 45.100 -0.008 0.000 0.769 161 G HN 0.340 nan 8.290 nan 0.000 0.541 162 V N -3.435 116.440 119.914 -0.064 0.000 2.911 162 V HA 0.387 4.506 4.120 -0.001 0.000 0.237 162 V C -0.090 175.941 176.094 -0.104 0.000 1.156 162 V CA 0.603 62.854 62.300 -0.081 0.000 1.180 162 V CB 0.969 32.723 31.823 -0.115 0.000 0.932 162 V HN -0.001 nan 8.190 nan 0.000 0.483 163 D N -0.129 120.189 120.400 -0.137 0.000 2.861 163 D HA 0.419 5.059 4.640 -0.001 0.000 0.216 163 D C -1.499 174.693 176.300 -0.181 0.000 1.323 163 D CA -0.082 53.830 54.000 -0.147 0.000 0.917 163 D CB 2.372 43.107 40.800 -0.108 0.000 1.582 163 D HN 0.113 nan 8.370 nan 0.000 0.576 164 V N 5.180 124.959 119.914 -0.225 0.000 2.293 164 V HA 0.408 4.527 4.120 -0.001 0.000 0.275 164 V C -1.992 173.998 176.094 -0.172 0.000 1.021 164 V CA -1.435 60.727 62.300 -0.231 0.000 0.815 164 V CB 1.176 32.812 31.823 -0.312 0.000 1.025 164 V HN 0.383 nan 8.190 nan 0.000 0.448 165 P HA 0.597 nan 4.420 nan 0.000 0.282 165 P C -0.301 176.966 177.300 -0.056 0.000 1.286 165 P CA 0.037 63.109 63.100 -0.046 0.000 0.777 165 P CB 0.713 32.418 31.700 0.009 0.000 1.184 166 A N -1.637 121.163 122.820 -0.033 0.000 2.515 166 A HA 0.613 4.932 4.320 -0.001 0.000 0.292 166 A C -3.007 174.550 177.584 -0.045 0.000 1.065 166 A CA -1.118 50.894 52.037 -0.041 0.000 0.641 166 A CB 0.148 19.124 19.000 -0.040 0.000 1.306 166 A HN 0.204 nan 8.150 nan 0.000 0.441 167 P HA 0.546 nan 4.420 nan 0.000 0.273 167 P C -0.260 177.004 177.300 -0.060 0.000 1.250 167 P CA -0.001 63.051 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 -1.659 116.998 118.700 -0.071 0.000 3.427 168 N HA 0.232 4.971 4.740 -0.001 0.000 0.313 168 N C -1.202 174.286 175.510 -0.037 0.000 1.491 168 N CA -0.665 52.365 53.050 -0.033 0.000 0.870 168 N CB 0.298 38.780 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 -0.080 4.400 4.480 -0.001 0.000 0.398 169 M C 0.298 176.599 176.300 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 0.112 115.808 115.700 -0.008 0.000 2.765 170 S HA -0.127 4.342 4.470 -0.001 0.000 0.266 170 S C 0.368 174.919 174.600 -0.083 0.000 1.302 170 S CA 1.367 59.566 58.200 -0.003 0.000 1.274 170 S CB -0.798 62.447 63.200 0.075 0.000 1.559 170 S HN 0.974 nan 8.310 nan 0.000 0.658 171 T N -1.675 112.773 114.554 -0.177 0.000 2.905 171 T HA 0.883 5.233 4.350 -0.001 0.000 0.283 171 T C 0.422 175.017 174.700 -0.175 0.000 1.031 171 T CA 0.177 62.114 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 4.283 3.960 -0.001 0.000 0.296 172 G HA3 0.324 4.283 3.960 -0.001 0.000 0.296 172 G C 0.206 174.999 174.900 -0.178 0.000 1.240 172 G CA 0.074 45.082 45.100 -0.153 0.000 0.872 172 G HN 0.772 nan 8.290 nan 0.000 0.480 173 E N -0.413 119.692 120.200 -0.157 0.000 2.136 173 E HA -0.290 4.060 4.350 -0.001 0.000 0.208 173 E C 2.362 178.813 176.600 -0.248 0.000 1.035 173 E CA 2.074 58.376 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 4.172 4.340 -0.001 0.000 0.233 174 R C 2.233 177.951 176.300 -0.970 0.000 1.137 174 R CA 1.907 57.633 56.100 -0.622 0.000 0.945 174 R CB -0.119 29.810 30.300 -0.620 0.000 0.845 174 R HN 0.210 nan 8.270 nan 0.000 0.430 175 E N 0.390 120.179 120.200 -0.686 0.000 2.150 175 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 175 E C 1.985 178.508 176.600 -0.130 0.000 0.985 175 E CA 0.800 56.982 56.400 -0.363 0.000 0.814 175 E CB -0.282 29.399 29.700 -0.033 0.000 0.752 175 E HN 0.373 nan 8.360 nan 0.000 0.466 176 M N 1.144 120.650 119.600 -0.157 0.000 2.279 176 M HA -0.052 4.428 4.480 -0.001 0.000 0.264 176 M C 2.321 178.600 176.300 -0.036 0.000 1.062 176 M CA 1.003 56.265 55.300 -0.063 0.000 1.099 176 M CB -1.140 31.415 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 -0.105 4.365 4.470 -0.001 0.000 0.224 177 S C 1.669 176.322 174.600 0.089 0.000 1.029 177 S CA 0.688 58.853 58.200 -0.058 0.000 0.978 177 S CB -0.115 62.995 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 -0.016 4.644 4.660 -0.001 0.000 0.304 178 W C 2.126 178.699 176.519 0.090 0.000 1.212 178 W CA 0.191 57.585 57.345 0.080 0.000 1.264 178 W CB -1.335 28.179 29.460 0.091 0.000 1.142 178 W HN 0.354 nan 8.180 nan 0.000 0.512 179 I N 0.250 121.007 120.570 0.312 0.000 2.142 179 I HA -0.305 3.865 4.170 -0.001 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 -1.184 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 4.012 4.320 -0.001 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 -1.451 119.059 120.400 0.184 0.000 2.269 181 D HA -0.055 4.585 4.640 -0.001 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 -0.082 40.831 40.800 0.187 0.000 0.936 181 D HN 0.346 nan 8.370 nan 0.000 0.505 182 T N -0.894 113.746 114.554 0.143 0.000 2.851 182 T HA -0.094 4.255 4.350 -0.001 0.000 0.262 182 T C 1.423 176.161 174.700 0.062 0.000 1.043 182 T CA 0.850 63.008 62.100 0.096 0.000 1.140 182 T CB -0.454 68.480 68.868 0.111 0.000 0.872 182 T HN 0.235 nan 8.240 nan 0.000 0.446 183 Y N 2.218 122.519 120.300 0.002 0.000 2.060 183 Y HA -0.036 4.514 4.550 -0.001 0.000 0.276 183 Y C 2.634 178.504 175.900 -0.051 0.000 1.127 183 Y CA 1.339 59.423 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 4.089 4.320 -0.001 0.000 0.220 184 A C 2.333 179.867 177.584 -0.084 0.000 1.171 184 A CA 2.281 54.248 52.037 -0.116 0.000 0.640 184 A CB -1.122 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 -1.251 114.425 115.700 -0.041 0.000 2.436 185 S HA -0.043 4.426 4.470 -0.001 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 0.831 115.315 114.554 -0.116 0.000 2.947 186 T HA 0.249 4.599 4.350 -0.001 0.000 0.180 186 T C 1.539 176.136 174.700 -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 2.453 122.849 120.570 -0.289 0.000 2.236 187 I HA 0.024 4.194 4.170 -0.001 0.000 0.249 187 I C 2.512 178.413 176.117 -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 -0.470 0.000 1.051 187 I HN 0.687 nan 8.210 nan 0.000 0.420 188 G N -1.387 107.079 108.800 -0.556 0.000 3.284 188 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.236 188 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.236 188 G C 1.348 176.173 174.900 -0.125 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 -0.391 118.559 119.070 -0.199 0.000 2.496 189 H HA -0.157 4.399 4.556 -0.001 0.000 0.296 189 H C 0.808 175.845 175.328 -0.486 0.000 1.107 189 H CA 1.299 57.162 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 4.666 4.550 -0.001 0.000 0.247 190 Y C 0.451 176.301 175.900 -0.084 0.000 1.129 190 Y CA -0.445 57.553 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 1.619 122.048 120.400 0.048 0.000 2.343 191 D HA -0.012 4.628 4.640 -0.001 0.000 0.255 191 D C 1.162 177.505 176.300 0.072 0.000 1.187 191 D CA 0.293 54.341 54.000 0.079 0.000 0.875 191 D CB 0.886 41.755 40.800 0.114 0.000 1.136 191 D HN 0.358 nan 8.370 nan 0.000 0.469 192 I N 3.535 124.157 120.570 0.086 0.000 2.916 192 I HA -0.171 3.999 4.170 -0.001 0.000 0.267 192 I C 0.365 176.626 176.117 0.239 0.000 1.263 192 I CA 0.727 62.097 61.300 0.117 0.000 1.471 192 I CB 0.155 38.191 38.000 0.059 0.000 1.089 192 I HN 0.234 nan 8.210 nan 0.000 0.468 193 N N 0.663 119.466 118.700 0.172 0.000 2.235 193 N HA 0.230 4.969 4.740 -0.001 0.000 0.231 193 N C 1.381 176.955 175.510 0.106 0.000 1.177 193 N CA 0.604 53.740 53.050 0.143 0.000 0.874 193 N CB 0.851 39.400 38.487 0.103 0.000 1.097 193 N HN 0.273 nan 8.380 nan 0.000 0.518 194 A N 0.206 123.095 122.820 0.114 0.000 1.986 194 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 194 A C 1.504 179.065 177.584 -0.039 0.000 1.171 194 A CA 1.418 53.521 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 -1.321 117.802 119.070 0.088 0.000 2.551 195 H HA 0.362 4.917 4.556 -0.001 0.000 0.266 195 H C 1.759 177.077 175.328 -0.016 0.000 0.977 195 H CA 0.609 56.681 56.048 0.040 0.000 1.163 195 H CB 0.153 29.934 29.762 0.032 0.000 1.381 195 H HN 0.506 nan 8.280 nan 0.000 0.581 196 A N 0.451 123.295 122.820 0.040 0.000 2.370 196 A HA 0.057 4.376 4.320 -0.001 0.000 0.238 196 A C 1.761 179.296 177.584 -0.082 0.000 1.289 196 A CA 0.249 52.280 52.037 -0.010 0.000 0.885 196 A CB -1.001 17.994 19.000 -0.009 0.000 0.961 196 A HN 0.700 nan 8.150 nan 0.000 0.499 197 C N -2.329 116.878 119.300 -0.154 0.000 2.626 197 C HA 0.557 5.017 4.460 -0.001 0.000 0.266 197 C C 0.530 175.372 174.990 -0.248 0.000 1.317 197 C CA -0.105 58.715 59.018 -0.329 0.000 1.716 197 C CB -1.644 25.647 27.740 -0.748 0.000 1.819 197 C HN 0.393 nan 8.230 nan 0.000 0.578 198 V N 0.742 120.577 119.914 -0.132 0.000 3.098 198 V HA 0.626 4.745 4.120 -0.001 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 0.977 115.503 114.554 -0.047 0.000 2.938 199 T HA 0.765 5.115 4.350 -0.001 0.000 0.285 199 T C 0.859 175.541 174.700 -0.030 0.000 1.028 199 T CA 0.033 62.117 62.100 -0.025 0.000 1.005 199 T CB 1.512 70.372 68.868 -0.013 0.000 1.157 199 T HN 2.543 nan 8.240 nan 0.000 0.550 200 G N 0.557 109.341 108.800 -0.027 0.000 2.136 200 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.242 200 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.242 200 G C -0.076 174.793 174.900 -0.052 0.000 0.989 200 G CA 0.127 45.200 45.100 -0.045 0.000 0.682 200 G HN 0.891 nan 8.290 nan 0.000 0.522 201 K N 0.723 121.103 120.400 -0.034 0.000 2.237 201 K HA 0.373 4.692 4.320 -0.001 0.000 0.270 201 K C -2.262 174.312 176.600 -0.043 0.000 1.015 201 K CA -1.657 54.611 56.287 -0.033 0.000 0.949 201 K CB 0.625 33.124 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 1.654 122.204 120.570 -0.034 0.000 2.194 203 I HA -0.239 3.931 4.170 -0.001 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 36.182 38.000 -0.011 0.000 1.046 203 I HN 0.404 nan 8.210 nan 0.000 0.413 204 S N 0.111 115.799 115.700 -0.020 0.000 2.474 204 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 204 S C 1.383 175.961 174.600 -0.036 0.000 0.997 204 S CA 0.714 58.901 58.200 -0.021 0.000 0.949 204 S CB -0.306 62.884 63.200 -0.016 0.000 0.766 204 S HN 0.594 nan 8.310 nan 0.000 0.517 205 Q N -0.023 119.752 119.800 -0.040 0.000 2.182 205 Q HA 0.493 4.832 4.340 -0.001 0.000 0.305 205 Q C 0.805 176.766 176.000 -0.065 0.000 0.880 205 Q CA 0.183 55.949 55.803 -0.061 0.000 1.131 205 Q CB 0.865 29.588 28.738 -0.024 0.000 1.237 205 Q HN 0.601 nan 8.270 nan 0.000 0.447 206 G N -0.797 107.968 108.800 -0.060 0.000 2.238 206 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 206 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 206 G C 0.542 175.435 174.900 -0.012 0.000 0.996 206 G CA -0.517 44.559 45.100 -0.041 0.000 0.632 206 G HN 0.578 nan 8.290 nan 0.000 0.503 207 G N -0.100 108.693 108.800 -0.012 0.000 2.630 207 G HA2 0.423 4.383 3.960 -0.001 0.000 0.236 207 G HA3 0.423 4.383 3.960 -0.001 0.000 0.236 207 G C 0.062 174.969 174.900 0.012 0.000 1.248 207 G CA 0.495 45.592 45.100 -0.005 0.000 0.844 207 G HN 1.057 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 4.518 4.170 -0.001 0.000 0.304 208 I C 0.387 176.538 176.117 0.057 0.000 1.009 208 I CA -1.195 60.140 61.300 0.059 0.000 1.114 208 I CB 1.675 39.728 38.000 0.090 0.000 1.293 208 I HN 0.719 nan 8.210 nan 0.000 0.449 209 H N 5.910 124.981 119.070 0.003 0.000 3.125 209 H HA 0.200 4.755 4.556 -0.001 0.000 0.310 209 H C 0.914 176.246 175.328 0.006 0.000 0.980 209 H CA 1.335 57.377 56.048 -0.009 0.000 1.422 209 H CB 0.367 30.100 29.762 -0.048 0.000 1.432 209 H HN 0.846 nan 8.280 nan 0.000 0.577 210 G N 4.676 113.172 108.800 -0.506 0.000 2.198 210 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 210 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 210 G C 1.400 176.272 174.900 -0.047 0.000 1.042 210 G CA 0.421 45.395 45.100 -0.210 0.000 0.791 210 G HN 0.695 nan 8.290 nan 0.000 0.502 211 R N -0.351 120.109 120.500 -0.067 0.000 2.127 211 R HA 0.184 4.523 4.340 -0.001 0.000 0.217 211 R C 2.657 178.902 176.300 -0.092 0.000 1.074 211 R CA 0.937 57.012 56.100 -0.042 0.000 0.991 211 R CB -0.199 30.085 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 3.911 4.170 -0.001 0.000 0.240 212 I C 2.094 177.995 176.117 -0.360 0.000 1.078 212 I CA 1.787 62.973 61.300 -0.191 0.000 1.343 212 I CB -0.818 37.077 38.000 -0.174 0.000 1.046 212 I HN 0.130 nan 8.210 nan 0.000 0.405 213 S N 1.467 116.851 115.700 -0.526 0.000 2.515 213 S HA 0.069 4.538 4.470 -0.001 0.000 0.231 213 S C 2.162 176.648 174.600 -0.189 0.000 0.987 213 S CA 0.552 58.254 58.200 -0.830 0.000 0.936 213 S CB -0.360 62.536 63.200 -0.506 0.000 0.766 213 S HN 0.418 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 -0.153 4.167 4.320 -0.001 0.000 0.221 214 A C 2.366 179.971 177.584 0.036 0.000 1.178 214 A CA 2.337 54.387 52.037 0.021 0.000 0.642 214 A CB -1.674 17.334 19.000 0.012 0.000 0.816 214 A HN 0.546 nan 8.150 nan 0.000 0.453 215 T N -0.742 113.815 114.554 0.006 0.000 2.904 215 T HA 0.067 4.416 4.350 -0.001 0.000 0.267 215 T C 1.928 176.667 174.700 0.067 0.000 1.059 215 T CA 1.134 63.246 62.100 0.020 0.000 1.137 215 T CB -0.425 68.445 68.868 0.004 0.000 0.879 215 T HN 0.606 nan 8.240 nan 0.000 0.467 216 G N 1.340 110.213 108.800 0.122 0.000 2.421 216 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 216 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 216 G C 1.587 176.665 174.900 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 -0.082 4.257 4.340 -0.001 0.000 0.243 217 R C 2.732 179.114 176.300 0.136 0.000 1.143 217 R CA 1.459 57.574 56.100 0.025 0.000 0.968 217 R CB -0.493 29.755 30.300 -0.085 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 3.816 3.960 -0.001 0.000 0.217 218 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 218 G C 1.333 176.237 174.900 0.006 0.000 1.143 218 G CA 0.345 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 0.465 120.392 119.914 0.022 0.000 2.358 219 V HA -0.096 4.024 4.120 -0.001 0.000 0.246 219 V C 2.288 178.381 176.094 -0.001 0.000 1.047 219 V CA 1.779 64.072 62.300 -0.012 0.000 1.035 219 V CB -0.525 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 1.181 121.059 119.950 -0.120 0.000 2.069 220 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 220 F C 2.319 178.024 175.800 -0.160 0.000 1.113 220 F CA 2.332 60.194 58.000 -0.229 0.000 1.214 220 F CB -0.803 37.951 39.000 -0.411 0.000 0.978 220 F HN 0.298 nan 8.300 nan 0.000 0.474 221 H N -0.732 118.115 119.070 -0.373 0.000 2.319 221 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 221 H C 2.521 177.724 175.328 -0.209 0.000 1.092 221 H CA 1.363 57.172 56.048 -0.399 0.000 1.302 221 H CB -0.872 28.805 29.762 -0.143 0.000 1.373 221 H HN 0.446 nan 8.280 nan 0.000 0.497 222 G N 0.208 109.017 108.800 0.014 0.000 2.432 222 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 222 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 222 G C 1.612 176.643 174.900 0.219 0.000 1.135 222 G CA 0.967 46.151 45.100 0.140 0.000 0.767 222 G HN 0.317 nan 8.290 nan 0.000 0.550 223 I N 0.262 120.863 120.570 0.051 0.000 2.233 223 I HA -0.078 4.091 4.170 -0.001 0.000 0.243 223 I C 2.602 178.756 176.117 0.060 0.000 1.093 223 I CA 1.278 62.631 61.300 0.088 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 1.384 121.533 120.200 -0.084 0.000 2.171 224 E HA -0.262 4.088 4.350 -0.001 0.000 0.197 224 E C 1.784 178.302 176.600 -0.138 0.000 0.997 224 E CA 1.269 57.539 56.400 -0.217 0.000 0.810 224 E CB -0.038 29.405 29.700 -0.429 0.000 0.738 224 E HN 0.454 nan 8.360 nan 0.000 0.467 225 N N -0.983 117.693 118.700 -0.040 0.000 2.459 225 N HA -0.091 4.649 4.740 -0.001 0.000 0.181 225 N C 0.845 176.192 175.510 -0.271 0.000 1.046 225 N CA 0.864 53.841 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 -0.102 119.784 119.950 -0.107 0.000 2.637 226 F HA 0.308 4.835 4.527 -0.001 0.000 0.284 226 F C 1.987 177.730 175.800 -0.094 0.000 1.105 226 F CA -0.355 57.575 58.000 -0.116 0.000 1.356 226 F CB 0.038 38.934 39.000 -0.174 0.000 1.096 226 F HN -0.144 nan 8.300 nan 0.000 0.616 227 I N 0.166 120.749 120.570 0.020 0.000 2.830 227 I HA -0.161 4.008 4.170 -0.001 0.000 0.263 227 I C 0.932 176.959 176.117 -0.151 0.000 1.230 227 I CA 1.415 62.652 61.300 -0.104 0.000 1.480 227 I CB 0.013 37.840 38.000 -0.288 0.000 1.095 227 I HN 0.150 nan 8.210 nan 0.000 0.455 228 E N -0.268 119.843 120.200 -0.148 0.000 2.501 228 E HA 0.030 4.379 4.350 -0.001 0.000 0.200 228 E C 1.189 177.748 176.600 -0.070 0.000 1.016 228 E CA -0.236 56.091 56.400 -0.123 0.000 0.921 228 E CB 0.188 29.806 29.700 -0.137 0.000 1.034 228 E HN 0.406 nan 8.360 nan 0.000 0.468 229 N N 1.368 120.046 118.700 -0.035 0.000 2.182 229 N HA -0.044 4.695 4.740 -0.001 0.000 0.186 229 N C 0.197 175.709 175.510 0.004 0.000 1.036 229 N CA 1.192 54.236 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 0.368 123.209 122.820 0.034 0.000 1.799 230 A HA -0.067 4.253 4.320 -0.001 0.000 0.229 230 A C 0.708 178.277 177.584 -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 17.365 19.000 -0.011 0.000 1.174 230 A HN 0.643 nan 8.150 nan 0.000 0.240 231 S N 0.451 116.126 115.700 -0.041 0.000 5.633 231 S HA -0.034 4.436 4.470 -0.001 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 -0.730 62.327 63.200 -0.237 0.000 1.491 231 S HN 1.320 nan 8.310 nan 0.000 0.443 232 Y N 2.103 122.413 120.300 0.016 0.000 2.201 232 Y HA 0.349 4.899 4.550 -0.001 0.000 0.292 232 Y C 2.779 178.699 175.900 0.034 0.000 1.119 232 Y CA 1.643 59.773 58.100 0.049 0.000 1.127 232 Y CB -0.279 38.255 38.460 0.124 0.000 1.019 232 Y HN 0.251 nan 8.280 nan 0.000 0.514 233 M N -0.207 119.504 119.600 0.185 0.000 2.149 233 M HA -0.228 4.252 4.480 -0.001 0.000 0.261 233 M C 2.148 178.483 176.300 0.058 0.000 1.064 233 M CA 1.511 56.870 55.300 0.099 0.000 1.102 233 M CB -1.342 31.294 32.600 0.059 0.000 1.369 233 M HN 0.178 nan 8.290 nan 0.000 0.408 234 S N 0.835 116.556 115.700 0.034 0.000 2.359 234 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 234 S C 1.985 176.596 174.600 0.018 0.000 1.035 234 S CA 1.286 59.493 58.200 0.012 0.000 1.018 234 S CB -0.464 62.728 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 4.037 4.170 -0.001 0.000 0.248 235 I C 1.665 177.808 176.117 0.043 0.000 1.115 235 I CA 1.099 62.417 61.300 0.029 0.000 1.392 235 I CB -0.422 37.602 38.000 0.040 0.000 1.065 235 I HN 0.211 nan 8.210 nan 0.000 0.418 236 L N 1.032 122.290 121.223 0.058 0.000 2.650 236 L HA 0.091 4.430 4.340 -0.001 0.000 0.235 236 L C 1.428 178.323 176.870 0.041 0.000 1.149 236 L CA 0.357 55.229 54.840 0.052 0.000 0.887 236 L CB -0.841 41.254 42.059 0.059 0.000 1.021 236 L HN 0.525 nan 8.230 nan 0.000 0.441 237 G N 0.793 109.613 108.800 0.035 0.000 2.283 237 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.280 237 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.280 237 G C 0.139 175.058 174.900 0.031 0.000 1.029 237 G CA 0.524 45.642 45.100 0.029 0.000 0.840 237 G HN 0.373 nan 8.290 nan 0.000 0.505 238 M N -0.073 119.547 119.600 0.033 0.000 2.724 238 M HA 0.559 5.038 4.480 -0.001 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 2.150 34.774 32.600 0.040 0.000 1.719 238 M HN 0.298 nan 8.290 nan 0.000 0.479 239 T N -0.884 113.684 114.554 0.024 0.000 2.799 239 T HA 0.540 4.889 4.350 -0.001 0.000 0.286 239 T C -2.661 172.041 174.700 0.003 0.000 0.973 239 T CA -1.855 60.254 62.100 0.015 0.000 1.035 239 T CB 0.729 69.609 68.868 0.019 0.000 0.932 239 T HN 0.242 nan 8.240 nan 0.000 0.469 240 P HA 0.351 nan 4.420 nan 0.000 0.271 240 P C 0.917 178.172 177.300 -0.075 0.000 1.228 240 P CA 1.208 64.280 63.100 -0.047 0.000 0.797 240 P CB -0.137 31.540 31.700 -0.039 0.000 0.914 241 G N -1.019 107.677 108.800 -0.173 0.000 2.860 241 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.553 241 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.553 241 G C -0.051 174.708 174.900 -0.235 0.000 1.439 241 G CA -0.470 44.491 45.100 -0.232 0.000 0.879 241 G HN 0.276 nan 8.290 nan 0.000 0.545 242 F N 1.385 121.410 119.950 0.126 0.000 2.103 242 F HA 0.374 4.900 4.527 -0.001 0.000 0.278 242 F C 3.073 178.944 175.800 0.119 0.000 1.176 242 F CA 2.238 60.321 58.000 0.139 0.000 1.116 242 F CB -1.266 37.854 39.000 0.200 0.000 1.030 242 F HN 1.423 nan 8.300 nan 0.000 0.498 243 G N 0.972 109.976 108.800 0.341 0.000 3.412 243 G HA2 -0.480 3.479 3.960 -0.001 0.000 0.385 243 G HA3 -0.480 3.479 3.960 -0.001 0.000 0.385 243 G C 1.063 176.054 174.900 0.151 0.000 2.040 243 G CA 1.414 46.628 45.100 0.191 0.000 2.281 243 G HN 0.587 nan 8.290 nan 0.000 0.917 244 D N 1.638 122.116 120.400 0.130 0.000 2.348 244 D HA 0.088 4.727 4.640 -0.001 0.000 0.248 244 D C 0.683 177.060 176.300 0.128 0.000 1.142 244 D CA 0.676 54.739 54.000 0.104 0.000 0.904 244 D CB -0.026 40.820 40.800 0.078 0.000 0.901 244 D HN 0.473 nan 8.370 nan 0.000 0.523 245 K N 0.042 120.553 120.400 0.185 0.000 2.267 245 K HA 0.441 4.761 4.320 -0.001 0.000 0.246 245 K C -0.176 176.567 176.600 0.238 0.000 0.954 245 K CA -0.740 55.677 56.287 0.217 0.000 0.824 245 K CB 2.074 34.742 32.500 0.279 0.000 1.167 245 K HN 0.035 nan 8.250 nan 0.000 0.431 246 T N -1.045 113.638 114.554 0.215 0.000 2.893 246 T HA 0.745 5.095 4.350 -0.001 0.000 0.291 246 T C -0.615 174.237 174.700 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 -0.747 119.243 119.950 0.066 0.000 2.643 247 F HA 0.938 5.465 4.527 -0.001 0.000 0.314 247 F C -0.991 174.829 175.800 0.034 0.000 1.096 247 F CA -1.716 56.316 58.000 0.053 0.000 0.953 247 F CB 1.267 40.301 39.000 0.058 0.000 1.345 247 F HN 0.895 nan 8.300 nan 0.000 0.468 248 A N 1.629 124.532 122.820 0.140 0.000 2.359 248 A HA 0.691 5.010 4.320 -0.001 0.000 0.303 248 A C -1.857 175.807 177.584 0.134 0.000 1.066 248 A CA -0.850 51.200 52.037 0.022 0.000 0.730 248 A CB 1.586 20.569 19.000 -0.029 0.000 1.211 248 A HN 1.391 nan 8.150 nan 0.000 0.439 249 V N 3.325 123.314 119.914 0.124 0.000 2.384 249 V HA 0.485 4.605 4.120 -0.001 0.000 0.287 249 V C -0.052 176.096 176.094 0.091 0.000 1.020 249 V CA -0.416 61.974 62.300 0.150 0.000 0.850 249 V CB 1.335 33.296 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 4.932 4.340 -0.001 0.000 0.259 250 Q C 0.050 176.104 176.000 0.090 0.000 0.998 250 Q CA 0.516 56.360 55.803 0.069 0.000 0.923 250 Q CB 0.856 29.629 28.738 0.059 0.000 1.196 250 Q HN 1.578 nan 8.270 nan 0.000 0.416 251 G N 3.980 112.844 108.800 0.108 0.000 3.380 251 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.685 251 G HA3 -0.212 3.748 3.960 -0.001 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 5.042 4.527 -0.001 0.000 0.291 252 F C 1.242 177.029 175.800 -0.022 0.000 1.174 252 F CA -0.309 57.677 58.000 -0.024 0.000 1.392 252 F CB -0.199 38.775 39.000 -0.043 0.000 0.966 252 F HN 0.670 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 3.875 3.960 -0.001 0.000 0.239 253 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.239 253 G C 0.858 175.676 174.900 -0.137 0.000 1.476 253 G CA -0.052 44.991 45.100 -0.095 0.000 1.064 253 G HN 0.288 nan 8.290 nan 0.000 0.561 254 N N -1.351 117.314 118.700 -0.059 0.000 2.084 254 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 254 N C 2.362 177.917 175.510 0.075 0.000 1.030 254 N CA 1.901 54.953 53.050 0.004 0.000 0.849 254 N CB -0.112 38.374 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 4.311 4.120 -0.001 0.000 0.244 255 V C 1.968 178.096 176.094 0.056 0.000 1.039 255 V CA 1.856 64.192 62.300 0.060 0.000 1.045 255 V CB -1.049 30.799 31.823 0.041 0.000 0.681 255 V HN 0.244 nan 8.190 nan 0.000 0.459 256 G N 1.063 109.884 108.800 0.035 0.000 2.545 256 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 256 G HA3 -0.327 3.632 3.960 -0.001 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 0.329 121.453 121.223 -0.165 0.000 2.051 257 L HA -0.165 4.174 4.340 -0.001 0.000 0.214 257 L C 2.558 179.220 176.870 -0.347 0.000 1.076 257 L CA 2.542 57.156 54.840 -0.377 0.000 0.758 257 L CB -1.082 40.448 42.059 -0.881 0.000 0.890 257 L HN 0.428 nan 8.230 nan 0.000 0.433 258 H N -1.447 117.519 119.070 -0.173 0.000 2.462 258 H HA 0.031 4.586 4.556 -0.001 0.000 0.292 258 H C 2.282 177.498 175.328 -0.187 0.000 1.049 258 H CA 1.200 57.104 56.048 -0.240 0.000 1.334 258 H CB 0.010 29.670 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 4.303 4.470 -0.001 0.000 0.227 259 S C 2.112 176.669 174.600 -0.073 0.000 1.026 259 S CA 1.258 59.466 58.200 0.014 0.000 0.981 259 S CB -0.130 63.081 63.200 0.018 0.000 0.818 259 S HN 0.490 nan 8.310 nan 0.000 0.472 260 M N 1.274 120.891 119.600 0.028 0.000 2.254 260 M HA -0.022 4.457 4.480 -0.001 0.000 0.265 260 M C 2.030 178.375 176.300 0.074 0.000 1.066 260 M CA 1.293 56.710 55.300 0.195 0.000 1.123 260 M CB -0.050 32.736 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 -0.134 0.000 2.062 261 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 261 R C 2.036 178.219 176.300 -0.194 0.000 1.136 261 R CA 2.265 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 0.895 121.105 120.300 -0.149 0.000 2.114 262 Y HA -0.235 4.314 4.550 -0.001 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 -0.395 0.000 1.135 262 Y CB -0.241 37.868 38.460 -0.584 0.000 0.980 262 Y HN 0.013 nan 8.280 nan 0.000 0.499 263 L N -0.760 120.301 121.223 -0.270 0.000 2.012 263 L HA -0.309 4.031 4.340 -0.001 0.000 0.210 263 L C 2.611 179.419 176.870 -0.104 0.000 1.073 263 L CA 1.613 56.202 54.840 -0.418 0.000 0.748 263 L CB -0.830 40.757 42.059 -0.786 0.000 0.891 263 L HN 0.451 nan 8.230 nan 0.000 0.431 264 H N 1.745 120.816 119.070 0.003 0.000 2.422 264 H HA -0.198 4.358 4.556 -0.001 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 0.124 0.000 1.315 264 H CB 0.162 30.000 29.762 0.126 0.000 1.382 264 H HN 0.402 nan 8.280 nan 0.000 0.523 265 R N -0.974 119.626 120.500 0.168 0.000 2.313 265 R HA 0.009 4.348 4.340 -0.001 0.000 0.199 265 R C 0.040 176.376 176.300 0.058 0.000 0.958 265 R CA 0.439 56.608 56.100 0.115 0.000 1.047 265 R CB -0.202 30.200 30.300 0.169 0.000 0.955 265 R HN 0.051 nan 8.270 nan 0.000 0.481 266 F N 0.737 120.606 119.950 -0.136 0.000 2.908 266 F HA 0.448 4.974 4.527 -0.001 0.000 0.328 266 F C 1.289 177.110 175.800 0.036 0.000 1.211 266 F CA -0.051 57.931 58.000 -0.030 0.000 1.291 266 F CB 1.209 40.216 39.000 0.011 0.000 0.962 266 F HN 0.326 nan 8.300 nan 0.000 0.505 267 G N 0.896 109.738 108.800 0.070 0.000 4.933 267 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.285 267 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.285 267 G C 0.647 175.604 174.900 0.094 0.000 1.596 267 G CA -0.066 45.081 45.100 0.077 0.000 1.081 267 G HN 0.903 nan 8.290 nan 0.000 0.710 268 A N 1.648 124.593 122.820 0.209 0.000 2.355 268 A HA 0.315 4.634 4.320 -0.001 0.000 0.309 268 A C 0.787 178.597 177.584 0.376 0.000 0.864 268 A CA 2.272 54.483 52.037 0.291 0.000 1.274 268 A CB -0.744 18.372 19.000 0.193 0.000 0.690 268 A HN 1.780 nan 8.150 nan 0.000 0.335 269 K N 2.428 122.984 120.400 0.259 0.000 2.130 269 K HA 0.540 4.859 4.320 -0.001 0.000 0.268 269 K C -0.275 176.145 176.600 -0.300 0.000 0.983 269 K CA -0.758 55.587 56.287 0.098 0.000 0.893 269 K CB 1.382 33.891 32.500 0.015 0.000 1.066 269 K HN 0.484 nan 8.250 nan 0.000 0.450 270 C N 3.477 122.461 119.300 -0.527 0.000 2.499 270 C HA 0.211 4.670 4.460 -0.001 0.000 0.386 270 C C 1.192 175.886 174.990 -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 -0.688 0.000 2.509 270 C HN 0.827 nan 8.230 nan 0.000 0.566 271 V N 5.008 124.660 119.914 -0.436 0.000 3.661 271 V HA 0.426 4.545 4.120 -0.001 0.000 0.271 271 V C 0.865 176.923 176.094 -0.060 0.000 1.315 271 V CA 1.133 63.318 62.300 -0.192 0.000 1.072 271 V CB 0.226 32.002 31.823 -0.079 0.000 0.830 271 V HN 1.069 nan 8.190 nan 0.000 0.443 272 A N -0.810 121.935 122.820 -0.126 0.000 2.594 272 A HA 0.722 5.042 4.320 -0.001 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 0.895 120.735 119.914 -0.124 0.000 2.711 273 V HA 0.755 4.874 4.120 -0.001 0.000 0.304 273 V C 0.487 176.534 176.094 -0.077 0.000 1.097 273 V CA 0.113 62.333 62.300 -0.134 0.000 0.906 273 V CB 1.831 33.461 31.823 -0.322 0.000 1.015 273 V HN 1.621 nan 8.190 nan 0.000 0.427 274 G N 2.828 111.621 108.800 -0.012 0.000 2.568 274 G HA2 0.883 4.843 3.960 -0.001 0.000 0.313 274 G HA3 0.883 4.843 3.960 -0.001 0.000 0.313 274 G C -1.056 173.885 174.900 0.068 0.000 1.227 274 G CA -0.328 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 -0.885 119.361 120.200 0.077 0.000 2.391 275 E HA 0.292 4.642 4.350 -0.001 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 0.469 116.219 115.700 0.082 0.000 2.368 276 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 276 S C 0.709 175.350 174.600 0.069 0.000 1.030 276 S CA 1.207 59.451 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 0.924 121.368 120.400 0.073 0.000 2.491 277 D HA 0.448 5.087 4.640 -0.001 0.000 0.228 277 D C 0.454 176.797 176.300 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 41.365 40.800 0.066 0.000 0.989 277 D HN 0.421 nan 8.370 nan 0.000 0.494 278 G N -0.619 108.228 108.800 0.077 0.000 2.353 278 G HA2 0.104 4.064 3.960 -0.001 0.000 0.308 278 G HA3 0.104 4.064 3.960 -0.001 0.000 0.308 278 G C -0.885 174.071 174.900 0.093 0.000 1.418 278 G CA -0.769 44.383 45.100 0.086 0.000 0.966 278 G HN 0.009 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 5.338 4.470 -0.001 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 0.401 121.036 120.570 0.108 0.000 2.934 280 I HA 0.714 4.884 4.170 -0.001 0.000 0.306 280 I C -2.152 174.097 176.117 0.219 0.000 1.110 280 I CA -0.721 60.656 61.300 0.129 0.000 1.019 280 I CB 2.139 40.139 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 5.153 4.660 -0.001 0.000 0.294 281 W C -2.291 174.224 176.519 -0.006 0.000 1.257 281 W CA -0.659 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 5.700 123.899 118.700 -0.835 0.000 3.127 282 N HA 0.283 5.022 4.740 -0.001 0.000 0.239 282 N C -2.601 172.485 175.510 -0.706 0.000 1.200 282 N CA -1.310 51.209 53.050 -0.885 0.000 0.924 282 N CB 2.085 40.329 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 0.942 63.858 63.100 -0.306 0.000 0.773 283 P CB 0.315 31.905 31.700 -0.183 0.000 0.772 284 D N -1.025 119.238 120.400 -0.229 0.000 2.328 284 D HA 0.272 4.912 4.640 -0.001 0.000 0.221 284 D C 0.978 177.211 176.300 -0.112 0.000 1.072 284 D CA 0.568 54.483 54.000 -0.140 0.000 0.850 284 D CB -0.223 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 2.719 285 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.686 285 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.686 285 G C -0.677 174.176 174.900 -0.079 0.000 1.201 285 G CA -0.866 44.173 45.100 -0.101 0.000 0.768 285 G HN 0.147 nan 8.290 nan 0.000 0.629 286 I N 0.953 121.475 120.570 -0.080 0.000 2.433 286 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 286 I C -0.352 175.718 176.117 -0.077 0.000 1.001 286 I CA -0.733 60.532 61.300 -0.058 0.000 1.119 286 I CB 2.054 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 8.015 128.385 120.400 -0.050 0.000 2.316 287 D HA 0.256 4.895 4.640 -0.001 0.000 0.245 287 D C -1.780 174.360 176.300 -0.266 0.000 1.171 287 D CA -1.890 52.007 54.000 -0.171 0.000 0.856 287 D CB 1.613 42.392 40.800 -0.035 0.000 1.090 287 D HN 0.154 nan 8.370 nan 0.000 0.476 288 P HA -0.220 nan 4.420 nan 0.000 0.216 288 P C 1.011 178.227 177.300 -0.140 0.000 1.154 288 P CA 1.332 64.291 63.100 -0.235 0.000 0.865 288 P CB 0.248 31.774 31.700 -0.289 0.000 0.789 289 K N 0.461 120.771 120.400 -0.149 0.000 2.062 289 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 289 K C 2.032 178.612 176.600 -0.034 0.000 1.051 289 K CA 1.746 57.989 56.287 -0.075 0.000 0.941 289 K CB -0.744 31.724 32.500 -0.053 0.000 0.719 289 K HN 0.246 nan 8.250 nan 0.000 0.440 290 E N 0.309 120.495 120.200 -0.023 0.000 2.106 290 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 290 E C 2.151 178.733 176.600 -0.029 0.000 0.984 290 E CA 0.878 57.315 56.400 0.062 0.000 0.806 290 E CB -0.530 29.271 29.700 0.168 0.000 0.750 290 E HN 0.275 nan 8.360 nan 0.000 0.458 291 L N 1.285 122.314 121.223 -0.323 0.000 2.005 291 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 291 L C 2.817 179.581 176.870 -0.178 0.000 1.072 291 L CA 2.138 56.535 54.840 -0.738 0.000 0.744 291 L CB -0.354 41.132 42.059 -0.956 0.000 0.895 291 L HN 0.330 nan 8.230 nan 0.000 0.433 292 E N -0.031 120.221 120.200 0.087 0.000 2.049 292 E HA -0.313 4.036 4.350 -0.001 0.000 0.198 292 E C 1.650 178.305 176.600 0.093 0.000 1.007 292 E CA 2.027 58.554 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 -0.249 120.180 120.400 0.048 0.000 2.190 293 D HA -0.183 4.456 4.640 -0.001 0.000 0.200 293 D C 1.624 177.944 176.300 0.033 0.000 0.992 293 D CA 0.943 54.965 54.000 0.037 0.000 0.854 293 D CB -0.411 40.414 40.800 0.042 0.000 0.936 293 D HN 0.269 nan 8.370 nan 0.000 0.462 294 F N 1.619 121.504 119.950 -0.108 0.000 2.128 294 F HA -0.143 4.384 4.527 -0.001 0.000 0.295 294 F C 2.240 177.912 175.800 -0.213 0.000 1.100 294 F CA 1.288 59.152 58.000 -0.227 0.000 1.260 294 F CB -0.025 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 0.796 121.306 120.400 0.185 0.000 2.009 295 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 295 K C 2.036 178.652 176.600 0.027 0.000 1.049 295 K CA 1.830 58.215 56.287 0.163 0.000 0.929 295 K CB -1.075 31.612 32.500 0.312 0.000 0.714 295 K HN 0.359 nan 8.250 nan 0.000 0.440 296 L N 0.685 121.918 121.223 0.017 0.000 2.349 296 L HA -0.158 4.182 4.340 -0.001 0.000 0.220 296 L C 1.814 178.669 176.870 -0.025 0.000 1.130 296 L CA 1.980 56.815 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 0.544 nan 8.230 nan 0.000 0.444 297 Q N -2.151 117.598 119.800 -0.085 0.000 2.378 297 Q HA -0.021 4.318 4.340 -0.001 0.000 0.229 297 Q C 1.143 177.250 176.000 0.178 0.000 0.882 297 Q CA 0.671 56.462 55.803 -0.019 0.000 0.936 297 Q CB 0.322 29.002 28.738 -0.097 0.000 1.092 297 Q HN 0.442 nan 8.270 nan 0.000 0.535 298 H N -1.630 117.260 119.070 -0.301 0.000 2.893 298 H HA 0.440 4.995 4.556 -0.001 0.000 0.270 298 H C 0.806 176.058 175.328 -0.128 0.000 1.095 298 H CA 0.127 55.996 56.048 -0.298 0.000 1.186 298 H CB 0.995 30.379 29.762 -0.630 0.000 1.562 298 H HN 0.258 nan 8.280 nan 0.000 0.536 299 G N 0.998 109.828 108.800 0.050 0.000 2.179 299 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.257 299 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.257 299 G C 0.396 175.358 174.900 0.105 0.000 1.010 299 G CA 1.110 46.250 45.100 0.066 0.000 0.736 299 G HN 0.702 nan 8.290 nan 0.000 0.513 300 T N -1.936 112.707 114.554 0.149 0.000 2.775 300 T HA 0.504 4.853 4.350 -0.001 0.000 0.320 300 T C 1.181 176.091 174.700 0.351 0.000 1.597 300 T CA 0.080 62.307 62.100 0.213 0.000 1.022 300 T CB 0.818 69.807 68.868 0.200 0.000 1.485 300 T HN 0.949 nan 8.240 nan 0.000 0.494 301 I N 0.428 121.160 120.570 0.270 0.000 3.708 301 I HA 0.489 4.659 4.170 -0.001 0.000 0.302 301 I C 0.432 176.651 176.117 0.171 0.000 1.255 301 I CA -0.152 61.254 61.300 0.175 0.000 1.362 301 I CB 0.056 38.012 38.000 -0.073 0.000 1.100 301 I HN 0.344 nan 8.210 nan 0.000 0.434 302 L N 4.090 125.437 121.223 0.208 0.000 2.562 302 L HA 0.201 4.540 4.340 -0.001 0.000 0.271 302 L C 1.143 178.164 176.870 0.251 0.000 1.167 302 L CA 1.178 56.124 54.840 0.178 0.000 0.917 302 L CB 0.015 42.167 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 0.150 0.000 2.148 303 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.203 303 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.203 303 G C -0.061 174.808 174.900 -0.051 0.000 0.993 303 G CA -0.640 44.558 45.100 0.164 0.000 0.661 303 G HN 0.492 nan 8.290 nan 0.000 0.518 304 F N 3.937 123.534 119.950 -0.589 0.000 2.571 304 F HA 0.468 4.995 4.527 -0.001 0.000 0.384 304 F C -1.118 174.405 175.800 -0.461 0.000 1.058 304 F CA -2.222 55.147 58.000 -1.052 0.000 1.200 304 F CB 0.754 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 0.068 nan 4.420 nan 0.000 0.232 305 P C -0.649 176.187 177.300 -0.773 0.000 1.738 305 P CA 0.247 63.031 63.100 -0.527 0.000 0.948 305 P CB 0.152 31.674 31.700 -0.297 0.000 1.943 306 K N -0.046 119.826 120.400 -0.881 0.000 2.664 306 K HA 0.470 4.789 4.320 -0.001 0.000 0.151 306 K C -1.064 175.315 176.600 -0.368 0.000 1.259 306 K CA 0.028 55.879 56.287 -0.728 0.000 1.140 306 K CB 0.507 32.312 32.500 -1.158 0.000 1.054 306 K HN 0.222 nan 8.250 nan 0.000 0.463 307 A N 0.858 123.538 122.820 -0.234 0.000 2.530 307 A HA 0.457 4.777 4.320 -0.001 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 19.807 19.000 0.034 0.000 1.301 307 A HN 0.089 nan 8.150 nan 0.000 0.394 308 K N 1.808 122.229 120.400 0.035 0.000 2.448 308 K HA 0.213 4.533 4.320 -0.001 0.000 0.278 308 K C -0.062 176.682 176.600 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 33.157 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 4.052 4.170 -0.001 0.000 0.303 309 I C 0.319 176.560 176.117 0.206 0.000 1.168 309 I CA 0.041 61.440 61.300 0.166 0.000 1.588 309 I CB -0.800 37.263 38.000 0.104 0.000 1.509 309 I HN 0.526 nan 8.210 nan 0.000 0.734 310 Y N 6.644 127.034 120.300 0.149 0.000 2.550 310 Y HA 0.052 4.602 4.550 -0.001 0.000 0.343 310 Y C 0.222 176.123 175.900 0.001 0.000 1.245 310 Y CA 0.231 58.363 58.100 0.054 0.000 1.462 310 Y CB 0.591 39.061 38.460 0.018 0.000 1.340 310 Y HN 0.465 nan 8.280 nan 0.000 0.604 311 E N 2.514 122.506 120.200 -0.347 0.000 2.565 311 E HA 0.408 4.758 4.350 -0.001 0.000 0.343 311 E C -0.425 175.936 176.600 -0.400 0.000 0.968 311 E CA 0.408 56.713 56.400 -0.157 0.000 0.773 311 E CB 0.702 30.359 29.700 -0.073 0.000 1.513 311 E HN 0.767 nan 8.360 nan 0.000 0.384 312 G N 2.159 110.820 108.800 -0.233 0.000 5.181 312 G HA2 0.302 4.262 3.960 -0.001 0.000 0.208 312 G HA3 0.302 4.262 3.960 -0.001 0.000 0.208 312 G C -0.578 174.429 174.900 0.179 0.000 0.786 312 G CA 0.101 45.103 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 4.260 4.470 -0.001 0.000 0.767 313 S C 0.960 175.658 174.600 0.163 0.000 0.744 313 S CA 0.528 58.836 58.200 0.181 0.000 1.466 313 S CB -1.604 61.655 63.200 0.098 0.000 1.035 313 S HN 1.549 nan 8.310 nan 0.000 0.730 314 I N 4.840 125.438 120.570 0.047 0.000 2.423 314 I HA -0.129 4.040 4.170 -0.001 0.000 0.254 314 I C 2.089 178.162 176.117 -0.073 0.000 1.151 314 I CA 1.855 63.072 61.300 -0.138 0.000 1.421 314 I CB -0.119 37.829 38.000 -0.086 0.000 1.079 314 I HN 0.835 nan 8.210 nan 0.000 0.431 315 L N 0.020 121.247 121.223 0.008 0.000 2.265 315 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 315 L C 1.564 178.457 176.870 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 -1.130 119.091 120.200 0.034 0.000 2.501 316 E HA 0.095 4.445 4.350 -0.001 0.000 0.200 316 E C 0.291 176.899 176.600 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 1.761 121.625 119.914 -0.083 0.000 3.237 317 V HA -0.070 4.050 4.120 -0.001 0.000 0.305 317 V C -0.053 176.009 176.094 -0.053 0.000 1.096 317 V CA 0.316 62.510 62.300 -0.177 0.000 1.130 317 V CB 1.199 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 2.979 123.364 120.400 -0.024 0.000 2.274 318 D HA 0.561 5.201 4.640 -0.001 0.000 0.239 318 D C -0.498 175.835 176.300 0.056 0.000 1.104 318 D CA -0.212 53.808 54.000 0.034 0.000 0.840 318 D CB 0.640 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 1.989 121.323 119.300 0.056 0.000 3.259 319 C HA 0.434 4.893 4.460 -0.001 0.000 0.344 319 C C 0.543 175.583 174.990 0.082 0.000 1.401 319 C CA -0.722 58.340 59.018 0.073 0.000 1.219 319 C CB 1.105 28.884 27.740 0.064 0.000 1.521 319 C HN 0.589 nan 8.230 nan 0.000 0.455 320 D N 0.534 121.001 120.400 0.112 0.000 2.149 320 D HA 0.162 4.801 4.640 -0.001 0.000 0.206 320 D C 0.331 176.692 176.300 0.103 0.000 0.967 320 D CA 1.562 55.627 54.000 0.108 0.000 0.848 320 D CB 0.218 41.099 40.800 0.135 0.000 0.998 320 D HN 0.626 nan 8.370 nan 0.000 0.474 321 I N 1.205 121.867 120.570 0.154 0.000 2.433 321 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 321 I C -0.838 175.365 176.117 0.143 0.000 1.001 321 I CA -0.950 60.430 61.300 0.134 0.000 1.119 321 I CB 2.509 40.610 38.000 0.169 0.000 1.289 321 I HN -0.195 nan 8.210 nan 0.000 0.438 322 L N 7.945 129.207 121.223 0.065 0.000 2.305 322 L HA 0.577 4.917 4.340 -0.001 0.000 0.284 322 L C -0.811 176.087 176.870 0.046 0.000 1.013 322 L CA -0.038 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 4.479 4.170 -0.001 0.000 0.282 323 I C -2.135 174.020 176.117 0.062 0.000 1.075 323 I CA -1.682 59.657 61.300 0.066 0.000 1.205 323 I CB 0.814 38.867 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 -0.099 177.233 177.300 0.053 0.000 1.242 324 P CA 0.116 63.247 63.100 0.051 0.000 0.768 324 P CB 0.936 32.664 31.700 0.047 0.000 0.820 325 A N 3.093 125.951 122.820 0.063 0.000 2.806 325 A HA 0.656 4.975 4.320 -0.001 0.000 0.266 325 A C 0.517 178.140 177.584 0.065 0.000 0.926 325 A CA 0.301 52.375 52.037 0.063 0.000 1.068 325 A CB -0.058 18.982 19.000 0.068 0.000 1.189 325 A HN 0.460 nan 8.150 nan 0.000 0.481 326 A N -0.438 122.422 122.820 0.066 0.000 2.218 326 A HA 0.818 5.137 4.320 -0.001 0.000 0.198 326 A C 0.703 178.329 177.584 0.070 0.000 1.857 326 A CA 0.619 52.696 52.037 0.067 0.000 1.620 326 A CB -0.182 18.859 19.000 0.068 0.000 1.424 326 A HN 0.475 nan 8.150 nan 0.000 0.562 327 S N 0.861 116.601 115.700 0.066 0.000 2.738 327 S HA 0.459 4.929 4.470 -0.001 0.000 0.284 327 S C -0.168 174.458 174.600 0.044 0.000 1.146 327 S CA -0.547 57.694 58.200 0.068 0.000 0.997 327 S CB 0.608 63.844 63.200 0.060 0.000 1.081 327 S HN 0.694 nan 8.310 nan 0.000 0.553 328 E N 0.472 120.682 120.200 0.018 0.000 2.351 328 E HA 0.163 4.513 4.350 -0.001 0.000 0.255 328 E C -0.930 175.585 176.600 -0.143 0.000 1.188 328 E CA -0.655 55.676 56.400 -0.115 0.000 0.940 328 E CB 0.069 29.537 29.700 -0.386 0.000 1.094 328 E HN 0.556 nan 8.360 nan 0.000 0.474 329 K N 0.283 120.555 120.400 -0.213 0.000 3.356 329 K HA -0.265 4.054 4.320 -0.001 0.000 0.270 329 K C 0.547 177.118 176.600 -0.049 0.000 0.901 329 K CA 0.809 57.015 56.287 -0.136 0.000 0.688 329 K CB -1.135 31.257 32.500 -0.180 0.000 1.460 329 K HN 0.491 nan 8.250 nan 0.000 0.458 330 Q N 0.147 119.942 119.800 -0.008 0.000 2.373 330 Q HA 0.135 4.474 4.340 -0.001 0.000 0.210 330 Q C -0.161 175.866 176.000 0.045 0.000 0.913 330 Q CA 0.562 56.378 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 0.360 4.699 4.340 -0.001 0.000 0.272 331 L C 0.003 176.887 176.870 0.023 0.000 1.050 331 L CA -0.072 54.830 54.840 0.102 0.000 0.893 331 L CB 0.276 42.491 42.059 0.261 0.000 1.272 331 L HN 0.167 nan 8.230 nan 0.000 0.435 332 T N -1.570 112.973 114.554 -0.017 0.000 2.852 332 T HA 0.256 4.606 4.350 -0.001 0.000 0.281 332 T C 1.264 175.903 174.700 -0.102 0.000 0.993 332 T CA -0.493 61.576 62.100 -0.052 0.000 0.933 332 T CB 1.368 70.214 68.868 -0.036 0.000 1.187 332 T HN 0.421 nan 8.240 nan 0.000 0.559 333 K N 0.177 120.521 120.400 -0.094 0.000 2.026 333 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 333 K C 2.308 178.853 176.600 -0.093 0.000 1.048 333 K CA 1.829 58.049 56.287 -0.110 0.000 0.929 333 K CB -0.750 31.703 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 4.334 4.470 -0.001 0.000 0.231 334 S C 1.703 176.281 174.600 -0.037 0.000 1.022 334 S CA 1.398 59.574 58.200 -0.041 0.000 0.983 334 S CB -0.402 62.783 63.200 -0.026 0.000 0.803 334 S HN 0.371 nan 8.310 nan 0.000 0.480 335 N N 1.728 120.403 118.700 -0.040 0.000 2.290 335 N HA 0.175 4.915 4.740 -0.001 0.000 0.179 335 N C 1.835 177.329 175.510 -0.027 0.000 1.016 335 N CA 1.103 54.143 53.050 -0.016 0.000 0.871 335 N CB -0.704 37.787 38.487 0.007 0.000 0.987 335 N HN 0.338 nan 8.380 nan 0.000 0.431 336 A N 1.426 124.166 122.820 -0.133 0.000 1.896 336 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 336 A C -1.039 176.498 177.584 -0.079 0.000 1.206 336 A CA 1.381 53.251 52.037 -0.279 0.000 0.647 336 A CB -1.860 16.796 19.000 -0.574 0.000 0.828 336 A HN 0.302 nan 8.150 nan 0.000 0.455 337 P HA 0.078 nan 4.420 nan 0.000 0.235 337 P C -0.119 177.199 177.300 0.030 0.000 1.670 337 P CA 0.752 63.849 63.100 -0.005 0.000 1.017 337 P CB -0.598 31.090 31.700 -0.020 0.000 1.945 338 R N -2.108 118.434 120.500 0.070 0.000 2.642 338 R HA -0.036 4.303 4.340 -0.001 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 -1.988 28.338 30.300 0.045 0.000 0.787 338 R HN 0.092 nan 8.270 nan 0.000 0.609 339 V N -0.991 119.017 119.914 0.157 0.000 3.078 339 V HA 0.087 4.207 4.120 -0.001 0.000 0.265 339 V C 1.119 177.262 176.094 0.082 0.000 1.122 339 V CA 1.508 63.896 62.300 0.146 0.000 1.141 339 V CB -0.476 31.477 31.823 0.218 0.000 0.735 339 V HN 0.468 nan 8.190 nan 0.000 0.498 340 K N -0.875 119.572 120.400 0.078 0.000 3.363 340 K HA -0.188 4.132 4.320 -0.001 0.000 0.313 340 K C 0.267 176.895 176.600 0.045 0.000 1.259 340 K CA 1.234 57.554 56.287 0.055 0.000 0.942 340 K CB -2.054 30.472 32.500 0.043 0.000 1.229 340 K HN 1.176 nan 8.250 nan 0.000 0.440 341 A N -0.290 122.551 122.820 0.035 0.000 2.350 341 A HA 0.690 5.009 4.320 -0.001 0.000 0.318 341 A C 0.480 178.059 177.584 -0.008 0.000 1.132 341 A CA -0.659 51.386 52.037 0.013 0.000 0.811 341 A CB 1.048 20.044 19.000 -0.007 0.000 1.313 341 A HN -0.039 nan 8.150 nan 0.000 0.454 342 K N -0.106 120.291 120.400 -0.004 0.000 2.354 342 K HA 0.378 4.698 4.320 -0.001 0.000 0.194 342 K C -0.335 176.235 176.600 -0.050 0.000 1.045 342 K CA 0.853 57.134 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 2.040 122.574 120.570 -0.061 0.000 2.534 343 I HA 0.268 4.438 4.170 -0.001 0.000 0.288 343 I C -0.757 175.283 176.117 -0.128 0.000 1.077 343 I CA -0.678 60.565 61.300 -0.096 0.000 1.051 343 I CB 2.271 40.246 38.000 -0.041 0.000 1.234 343 I HN -0.251 nan 8.210 nan 0.000 0.425 344 I N 5.544 125.985 120.570 -0.215 0.000 2.310 344 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 344 I C 0.582 176.610 176.117 -0.148 0.000 1.073 344 I CA -0.223 60.945 61.300 -0.220 0.000 1.216 344 I CB 1.241 39.002 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 4.584 4.320 -0.001 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 -0.210 18.765 19.000 -0.043 0.000 1.145 345 A HN 0.661 nan 8.150 nan 0.000 0.545 346 E N 2.665 122.829 120.200 -0.059 0.000 1.795 346 E HA 0.138 4.488 4.350 -0.001 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 0.842 nan 8.360 nan 0.000 0.418 347 G N 2.996 111.796 108.800 0.000 0.000 2.454 347 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.214 347 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.214 347 G C 0.804 175.720 174.900 0.027 0.000 1.217 347 G CA 0.465 45.569 45.100 0.008 0.000 0.799 347 G HN 0.575 nan 8.290 nan 0.000 0.538 348 A N 0.031 122.878 122.820 0.045 0.000 2.475 348 A HA 0.315 4.635 4.320 -0.001 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 -0.069 118.708 118.700 0.128 0.000 2.455 349 N HA 0.393 5.133 4.740 -0.001 0.000 0.280 349 N C 0.863 176.531 175.510 0.263 0.000 1.055 349 N CA 1.218 54.385 53.050 0.196 0.000 0.961 349 N CB 1.214 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 -0.194 3.766 3.960 -0.001 0.000 0.280 350 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.280 350 G C -1.129 173.779 174.900 0.013 0.000 1.029 350 G CA -0.039 45.181 45.100 0.201 0.000 0.840 350 G HN 0.548 nan 8.290 nan 0.000 0.505 351 P HA -0.004 nan 4.420 nan 0.000 0.223 351 P C 0.914 178.252 177.300 0.063 0.000 1.151 351 P CA 2.058 65.184 63.100 0.043 0.000 0.787 351 P CB 0.194 31.931 31.700 0.061 0.000 0.788 352 T N -1.719 112.903 114.554 0.115 0.000 2.824 352 T HA 0.452 4.801 4.350 -0.001 0.000 0.282 352 T C 0.103 174.920 174.700 0.194 0.000 0.993 352 T CA -0.488 61.711 62.100 0.166 0.000 0.967 352 T CB 1.413 70.455 68.868 0.289 0.000 0.960 352 T HN -0.017 nan 8.240 nan 0.000 0.441 353 T N 2.557 117.177 114.554 0.110 0.000 2.816 353 T HA 0.399 4.749 4.350 -0.001 0.000 0.282 353 T C -1.719 173.071 174.700 0.150 0.000 0.993 353 T CA -1.548 60.605 62.100 0.089 0.000 0.994 353 T CB 0.335 69.189 68.868 -0.024 0.000 1.025 353 T HN 0.311 nan 8.240 nan 0.000 0.529 354 P HA -0.162 nan 4.420 nan 0.000 0.213 354 P C 2.032 179.364 177.300 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 -0.715 119.077 119.800 -0.015 0.000 2.112 355 Q HA -0.193 4.147 4.340 -0.001 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 1.422 124.150 122.820 -0.153 0.000 1.940 356 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 356 A C 1.747 179.103 177.584 -0.379 0.000 1.176 356 A CA 1.771 53.573 52.037 -0.393 0.000 0.631 356 A CB -0.366 18.459 19.000 -0.291 0.000 0.814 356 A HN 0.235 nan 8.150 nan 0.000 0.446 357 D N -0.116 120.271 120.400 -0.022 0.000 2.117 357 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 357 D C 1.949 178.285 176.300 0.060 0.000 0.982 357 D CA 1.344 55.416 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 4.168 4.320 -0.001 0.000 0.210 358 K C 2.154 178.743 176.600 -0.018 0.000 1.049 358 K CA 0.882 57.166 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 0.897 121.407 120.570 -0.099 0.000 2.076 359 I HA -0.256 3.913 4.170 -0.001 0.000 0.237 359 I C 2.138 178.265 176.117 0.017 0.000 1.059 359 I CA 1.579 62.817 61.300 -0.104 0.000 1.317 359 I CB -0.575 37.272 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 4.176 4.527 -0.001 0.000 0.299 360 F C 2.495 178.299 175.800 0.008 0.000 1.096 360 F CA 0.976 58.981 58.000 0.009 0.000 1.227 360 F CB -0.493 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 0.016 121.358 121.223 0.197 0.000 1.994 361 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 361 L C 2.394 179.316 176.870 0.088 0.000 1.071 361 L CA 1.750 56.659 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 -0.473 119.769 120.200 0.070 0.000 2.038 362 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 362 E C 2.154 178.791 176.600 0.062 0.000 1.000 362 E CA 0.830 57.260 56.400 0.051 0.000 0.803 362 E CB -0.116 29.602 29.700 0.030 0.000 0.750 362 E HN 0.298 nan 8.360 nan 0.000 0.448 363 R N 0.797 121.349 120.500 0.086 0.000 2.355 363 R HA -0.081 4.259 4.340 -0.001 0.000 0.219 363 R C 0.390 176.744 176.300 0.091 0.000 1.107 363 R CA 0.354 56.512 56.100 0.096 0.000 1.021 363 R CB -0.662 29.728 30.300 0.150 0.000 0.852 363 R HN 0.358 nan 8.270 nan 0.000 0.475 364 N N 0.324 119.076 118.700 0.088 0.000 2.756 364 N HA -0.193 4.547 4.740 -0.001 0.000 0.248 364 N C -1.034 174.513 175.510 0.061 0.000 1.062 364 N CA 0.274 53.366 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 4.451 4.170 -0.001 0.000 0.296 365 I C 0.684 176.771 176.117 -0.050 0.000 0.987 365 I CA -0.481 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 0.102 nan 8.210 nan 0.000 0.455 366 M N 6.671 126.220 119.600 -0.085 0.000 2.144 366 M HA 0.382 4.861 4.480 -0.001 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 0.992 33.539 32.600 -0.087 0.000 1.609 366 M HN 0.308 nan 8.290 nan 0.000 0.467 367 V N 7.543 127.334 119.914 -0.204 0.000 2.313 367 V HA 0.333 4.452 4.120 -0.001 0.000 0.278 367 V C -0.080 175.877 176.094 -0.229 0.000 1.017 367 V CA -0.555 61.612 62.300 -0.222 0.000 0.823 367 V CB 1.040 32.767 31.823 -0.161 0.000 1.010 367 V HN 0.751 nan 8.190 nan 0.000 0.443 368 I N 8.611 129.025 120.570 -0.260 0.000 2.421 368 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 368 I C -1.785 174.250 176.117 -0.137 0.000 1.089 368 I CA -1.591 59.534 61.300 -0.291 0.000 1.354 368 I CB 0.885 38.691 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 -0.012 177.288 177.300 -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 32.497 31.700 -0.051 0.000 0.858 370 D N 3.674 124.076 120.400 0.003 0.000 2.149 370 D HA -0.219 4.420 4.640 -0.001 0.000 0.198 370 D C 1.674 177.979 176.300 0.009 0.000 0.990 370 D CA 1.403 55.410 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 4.395 4.340 -0.001 0.000 0.235 371 L C 1.680 178.569 176.870 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 41.637 42.059 -0.099 0.000 0.973 371 L HN 0.057 nan 8.230 nan 0.000 0.451 372 Y N -0.767 119.496 120.300 -0.062 0.000 3.011 372 Y HA 0.188 4.737 4.550 -0.001 0.000 0.231 372 Y C 1.927 177.808 175.900 -0.032 0.000 0.983 372 Y CA 0.191 58.261 58.100 -0.051 0.000 1.429 372 Y CB -0.298 38.126 38.460 -0.060 0.000 1.491 372 Y HN -0.096 nan 8.280 nan 0.000 0.444 373 L N 2.000 122.910 121.223 -0.521 0.000 2.129 373 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 373 L C 0.857 177.531 176.870 -0.328 0.000 1.087 373 L CA 2.693 57.213 54.840 -0.533 0.000 0.757 373 L CB -0.579 41.347 42.059 -0.221 0.000 0.896 373 L HN 0.628 nan 8.230 nan 0.000 0.434 374 N N -0.763 117.822 118.700 -0.192 0.000 2.235 374 N HA 0.025 4.765 4.740 -0.001 0.000 0.209 374 N C 0.997 176.452 175.510 -0.092 0.000 1.122 374 N CA 0.586 53.571 53.050 -0.108 0.000 0.845 374 N CB 0.087 38.549 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 0.267 4.586 4.320 -0.001 0.000 0.207 375 A C 1.937 179.474 177.584 -0.079 0.000 1.196 375 A CA 0.671 52.657 52.037 -0.085 0.000 0.778 375 A CB -1.069 17.889 19.000 -0.070 0.000 0.779 375 A HN 0.431 nan 8.150 nan 0.000 0.483 376 G N -0.236 108.516 108.800 -0.080 0.000 2.408 376 G HA2 0.100 4.060 3.960 -0.001 0.000 0.215 376 G HA3 0.100 4.060 3.960 -0.001 0.000 0.215 376 G C 1.425 176.296 174.900 -0.048 0.000 1.156 376 G CA 0.969 46.038 45.100 -0.051 0.000 0.793 376 G HN 0.572 nan 8.290 nan 0.000 0.535 377 G N 0.955 109.733 108.800 -0.037 0.000 2.433 377 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 377 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 377 G C 1.841 176.722 174.900 -0.032 0.000 1.186 377 G CA 1.731 46.813 45.100 -0.030 0.000 0.779 377 G HN 0.353 nan 8.290 nan 0.000 0.543 378 V N 0.728 120.630 119.914 -0.020 0.000 2.295 378 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 378 V C 2.993 179.080 176.094 -0.010 0.000 1.049 378 V CA 2.386 64.698 62.300 0.020 0.000 1.024 378 V CB -1.500 30.346 31.823 0.038 0.000 0.648 378 V HN 0.344 nan 8.190 nan 0.000 0.447 379 T N 0.792 115.280 114.554 -0.110 0.000 2.684 379 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 379 T C 1.939 176.237 174.700 -0.671 0.000 1.036 379 T CA 1.905 63.827 62.100 -0.296 0.000 1.148 379 T CB -0.354 68.360 68.868 -0.257 0.000 0.863 379 T HN 0.354 nan 8.240 nan 0.000 0.436 380 V N 1.010 120.678 119.914 -0.410 0.000 2.667 380 V HA -0.081 4.038 4.120 -0.001 0.000 0.252 380 V C 2.614 178.632 176.094 -0.126 0.000 1.065 380 V CA 1.308 63.421 62.300 -0.311 0.000 1.083 380 V CB -0.640 31.162 31.823 -0.036 0.000 0.692 380 V HN 0.391 nan 8.190 nan 0.000 0.468 381 S N -1.009 114.657 115.700 -0.056 0.000 2.387 381 S HA -0.146 4.323 4.470 -0.001 0.000 0.226 381 S C 1.909 176.609 174.600 0.167 0.000 1.026 381 S CA 1.153 59.384 58.200 0.052 0.000 0.972 381 S CB -0.337 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 1.588 121.904 120.300 0.027 0.000 2.274 382 Y HA -0.103 4.446 4.550 -0.001 0.000 0.290 382 Y C 1.510 177.523 175.900 0.188 0.000 1.145 382 Y CA 0.993 59.187 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 0.662 120.574 119.950 -0.063 0.000 2.146 383 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 383 F C 2.731 178.485 175.800 -0.078 0.000 1.096 383 F CA 1.435 59.330 58.000 -0.175 0.000 1.275 383 F CB -1.419 37.529 39.000 -0.087 0.000 1.008 383 F HN 0.152 nan 8.300 nan 0.000 0.480 384 Q N 0.325 120.225 119.800 0.166 0.000 2.050 384 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 384 Q C 2.465 178.510 176.000 0.075 0.000 0.980 384 Q CA 1.534 57.396 55.803 0.098 0.000 0.840 384 Q CB -0.322 28.458 28.738 0.071 0.000 0.898 384 Q HN 0.399 nan 8.270 nan 0.000 0.424 385 I N 0.343 120.984 120.570 0.118 0.000 2.163 385 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 385 I C 1.947 178.109 176.117 0.075 0.000 1.085 385 I CA 0.965 62.334 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 1.190 122.446 121.223 0.056 0.000 2.079 386 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 386 L C 2.473 179.332 176.870 -0.017 0.000 1.081 386 L CA 1.831 56.664 54.840 -0.011 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 4.132 4.320 -0.001 0.000 0.210 387 K C 1.926 178.477 176.600 -0.082 0.000 1.047 387 K CA 1.565 57.842 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 1.241 119.888 118.700 -0.087 0.000 2.137 388 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 388 N C 1.857 177.156 175.510 -0.352 0.000 1.017 388 N CA 1.245 54.187 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 0.529 121.651 121.223 -0.169 0.000 2.027 389 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 389 L C 1.623 178.451 176.870 -0.069 0.000 1.074 389 L CA 1.120 55.899 54.840 -0.102 0.000 0.745 389 L CB -0.547 41.522 42.059 0.016 0.000 0.898 389 L HN 0.117 nan 8.230 nan 0.000 0.433 390 N N -0.569 118.099 118.700 -0.053 0.000 2.244 390 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 390 N C 0.135 175.720 175.510 0.124 0.000 1.016 390 N CA 0.686 53.754 53.050 0.029 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 4.470 4.556 -0.001 0.000 0.298 391 H C -1.049 174.261 175.328 -0.030 0.000 1.224 391 H CA 0.677 56.718 56.048 -0.012 0.000 1.144 391 H CB -1.953 27.804 29.762 -0.008 0.000 1.372 391 H HN 0.066 nan 8.280 nan 0.000 0.408 392 V N -3.771 116.161 119.914 0.030 0.000 3.077 392 V HA 0.618 4.738 4.120 -0.001 0.000 0.299 392 V C 0.163 176.240 176.094 -0.029 0.000 1.276 392 V CA -0.743 61.550 62.300 -0.013 0.000 0.993 392 V CB 2.487 34.270 31.823 -0.067 0.000 1.076 392 V HN 0.177 nan 8.190 nan 0.000 0.434 393 S N 2.200 117.892 115.700 -0.013 0.000 2.505 393 S HA 0.452 4.922 4.470 -0.001 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 0.185 63.425 63.200 0.066 0.000 0.919 393 S HN 0.834 nan 8.310 nan 0.000 0.490 394 Y N 2.328 122.579 120.300 -0.083 0.000 2.895 394 Y HA 0.217 4.767 4.550 -0.001 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 38.315 38.460 -0.114 0.000 1.253 394 Y HN 1.044 nan 8.280 nan 0.000 0.582 395 G N 3.484 112.031 108.800 -0.422 0.000 2.299 395 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.237 395 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.237 395 G C 1.246 175.127 174.900 -1.700 0.000 1.027 395 G CA 0.625 45.075 45.100 -1.083 0.000 0.619 395 G HN 0.717 nan 8.290 nan 0.000 0.513 396 R N 1.349 121.360 120.500 -0.815 0.000 2.134 396 R HA 0.002 4.342 4.340 -0.001 0.000 0.248 396 R C 2.362 178.461 176.300 -0.334 0.000 1.143 396 R CA 2.646 58.509 56.100 -0.396 0.000 0.957 396 R CB -0.918 29.311 30.300 -0.118 0.000 0.867 396 R HN 0.598 nan 8.270 nan 0.000 0.441 397 L N -0.111 120.913 121.223 -0.332 0.000 2.554 397 L HA 0.120 4.459 4.340 -0.001 0.000 0.226 397 L C 1.060 177.808 176.870 -0.203 0.000 1.137 397 L CA 1.226 55.936 54.840 -0.216 0.000 0.863 397 L CB -0.132 41.809 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 -0.302 0.000 3.087 398 T HA 0.184 4.534 4.350 -0.001 0.000 0.283 398 T C 1.280 175.984 174.700 0.008 0.000 0.956 398 T CA -0.304 61.714 62.100 -0.138 0.000 0.894 398 T CB -0.283 68.493 68.868 -0.152 0.000 1.160 398 T HN 0.020 nan 8.240 nan 0.000 0.532 399 F N 2.413 122.386 119.950 0.038 0.000 2.043 399 F HA -0.105 4.422 4.527 -0.001 0.000 0.297 399 F C 2.712 178.542 175.800 0.050 0.000 1.118 399 F CA 1.562 59.582 58.000 0.033 0.000 1.202 399 F CB -0.102 38.909 39.000 0.018 0.000 0.965 399 F HN 0.117 nan 8.300 nan 0.000 0.482 400 K N -0.472 120.095 120.400 0.279 0.000 2.057 400 K HA -0.250 4.069 4.320 -0.001 0.000 0.206 400 K C 2.113 178.817 176.600 0.174 0.000 1.050 400 K CA 1.455 57.854 56.287 0.187 0.000 0.935 400 K CB -0.537 32.056 32.500 0.154 0.000 0.715 400 K HN 0.285 nan 8.250 nan 0.000 0.439 401 Y N 1.512 121.855 120.300 0.071 0.000 2.224 401 Y HA -0.186 4.363 4.550 -0.001 0.000 0.289 401 Y C 1.975 177.914 175.900 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 38.640 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 -0.180 4.169 4.350 -0.001 0.000 0.194 402 E C 2.226 178.839 176.600 0.020 0.000 0.997 402 E CA 0.439 56.917 56.400 0.130 0.000 0.845 402 E CB -0.012 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 0.664 121.184 120.500 0.034 0.000 2.119 403 R HA -0.109 4.231 4.340 -0.001 0.000 0.222 403 R C 1.255 177.579 176.300 0.039 0.000 1.088 403 R CA 1.639 57.727 56.100 -0.020 0.000 0.984 403 R CB 0.162 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 -0.261 120.171 120.400 0.053 0.000 2.137 404 D HA -0.055 4.585 4.640 -0.001 0.000 0.202 404 D C 1.835 178.190 176.300 0.091 0.000 0.970 404 D CA 1.115 55.161 54.000 0.078 0.000 0.837 404 D CB -0.225 40.589 40.800 0.024 0.000 0.981 404 D HN 0.088 nan 8.370 nan 0.000 0.475 405 S N 0.270 115.943 115.700 -0.044 0.000 2.368 405 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 405 S C 1.702 176.344 174.600 0.070 0.000 1.029 405 S CA 0.862 59.059 58.200 -0.004 0.000 0.988 405 S CB -0.251 62.889 63.200 -0.099 0.000 0.838 405 S HN 0.265 nan 8.310 nan 0.000 0.462 406 N N -0.546 118.161 118.700 0.012 0.000 2.166 406 N HA -0.079 4.661 4.740 -0.001 0.000 0.186 406 N C 1.384 176.896 175.510 0.004 0.000 1.019 406 N CA 1.298 54.356 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 -0.477 119.842 120.300 0.032 0.000 2.352 407 Y HA -0.141 4.408 4.550 -0.001 0.000 0.292 407 Y C 1.841 177.692 175.900 -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 -1.190 117.963 119.070 0.139 0.000 2.482 408 H HA -0.054 4.501 4.556 -0.001 0.000 0.286 408 H C 2.073 177.432 175.328 0.052 0.000 1.017 408 H CA 0.757 56.847 56.048 0.070 0.000 1.322 408 H CB 0.210 29.985 29.762 0.022 0.000 1.426 408 H HN 0.265 nan 8.280 nan 0.000 0.546 409 L N -0.201 121.123 121.223 0.167 0.000 2.023 409 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 409 L C 1.639 178.556 176.870 0.079 0.000 1.073 409 L CA 0.814 55.713 54.840 0.099 0.000 0.745 409 L CB -0.103 41.999 42.059 0.073 0.000 0.900 409 L HN 0.207 nan 8.230 nan 0.000 0.435 410 L N -0.475 120.799 121.223 0.084 0.000 1.990 410 L HA -0.283 4.057 4.340 -0.001 0.000 0.213 410 L C 2.552 179.468 176.870 0.076 0.000 1.072 410 L CA 2.131 57.013 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 -1.410 118.248 119.600 0.096 0.000 2.346 411 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 411 M C 2.234 178.579 176.300 0.074 0.000 1.064 411 M CA 1.414 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 -0.749 114.998 115.700 0.079 0.000 2.406 412 S HA -0.074 4.396 4.470 -0.001 0.000 0.228 412 S C 1.917 176.542 174.600 0.042 0.000 1.020 412 S CA 1.226 59.462 58.200 0.059 0.000 0.965 412 S CB -0.705 62.527 63.200 0.054 0.000 0.798 412 S HN 0.614 nan 8.310 nan 0.000 0.488 413 V N 0.916 120.854 119.914 0.040 0.000 2.488 413 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 413 V C 2.124 178.244 176.094 0.042 0.000 1.046 413 V CA 1.937 64.258 62.300 0.034 0.000 1.053 413 V CB -0.832 31.006 31.823 0.026 0.000 0.679 413 V HN 0.471 nan 8.190 nan 0.000 0.458 414 Q N 0.496 120.322 119.800 0.044 0.000 1.975 414 Q HA -0.265 4.075 4.340 -0.001 0.000 0.205 414 Q C 2.322 178.348 176.000 0.042 0.000 0.990 414 Q CA 2.729 58.559 55.803 0.045 0.000 0.845 414 Q CB -0.441 28.321 28.738 0.040 0.000 0.913 414 Q HN 0.781 nan 8.270 nan 0.000 0.420 415 E N -0.056 120.166 120.200 0.037 0.000 2.130 415 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 415 E C 2.206 178.816 176.600 0.017 0.000 0.998 415 E CA 1.191 57.608 56.400 0.028 0.000 0.806 415 E CB -0.092 29.626 29.700 0.029 0.000 0.738 415 E HN 0.291 nan 8.360 nan 0.000 0.459 416 S N 0.755 116.465 115.700 0.018 0.000 2.344 416 S HA -0.103 4.366 4.470 -0.001 0.000 0.217 416 S C 2.032 176.624 174.600 -0.014 0.000 1.033 416 S CA 0.816 59.015 58.200 -0.002 0.000 1.017 416 S CB -0.182 63.022 63.200 0.006 0.000 0.941 416 S HN 0.183 nan 8.310 nan 0.000 0.430 417 L N 1.266 122.514 121.223 0.042 0.000 2.127 417 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 417 L C 2.407 179.353 176.870 0.127 0.000 1.089 417 L CA 1.246 56.160 54.840 0.123 0.000 0.757 417 L CB -0.587 41.604 42.059 0.220 0.000 0.899 417 L HN 0.378 nan 8.230 nan 0.000 0.434 418 E N 0.160 120.408 120.200 0.080 0.000 2.268 418 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 418 E C 2.115 178.728 176.600 0.022 0.000 0.995 418 E CA 1.015 57.456 56.400 0.068 0.000 0.836 418 E CB 0.092 29.818 29.700 0.043 0.000 0.763 418 E HN 0.581 nan 8.360 nan 0.000 0.491 419 R N 0.234 120.714 120.500 -0.034 0.000 2.189 419 R HA 0.088 4.427 4.340 -0.001 0.000 0.203 419 R C 2.079 178.294 176.300 -0.142 0.000 1.012 419 R CA 0.339 56.403 56.100 -0.060 0.000 1.015 419 R CB -0.073 30.199 30.300 -0.047 0.000 0.938 419 R HN -0.186 nan 8.270 nan 0.000 0.472 420 K N 1.621 121.836 120.400 -0.308 0.000 2.026 420 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 420 K C 0.157 176.386 176.600 -0.617 0.000 1.048 420 K CA 1.245 57.164 56.287 -0.614 0.000 0.929 420 K CB -0.144 31.665 32.500 -1.153 0.000 0.713 420 K HN 0.349 nan 8.250 nan 0.000 0.439 421 F N 0.922 120.903 119.950 0.052 0.000 2.975 421 F HA 0.318 4.844 4.527 -0.001 0.000 0.311 421 F C 1.441 177.296 175.800 0.092 0.000 1.239 421 F CA -0.427 57.634 58.000 0.101 0.000 1.282 421 F CB -0.255 38.805 39.000 0.100 0.000 1.071 421 F HN 0.065 nan 8.300 nan 0.000 0.516 422 G N 1.420 110.305 108.800 0.143 0.000 2.710 422 G HA2 -0.462 3.498 3.960 -0.001 0.000 1.014 422 G HA3 -0.462 3.498 3.960 -0.001 0.000 1.014 422 G C 1.395 176.352 174.900 0.096 0.000 1.220 422 G CA 1.009 46.170 45.100 0.101 0.000 0.825 422 G HN 0.445 nan 8.290 nan 0.000 0.779 423 K N -0.395 120.056 120.400 0.084 0.000 2.152 423 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 423 K C 2.263 178.904 176.600 0.067 0.000 1.048 423 K CA 2.352 58.677 56.287 0.063 0.000 0.933 423 K CB -0.467 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 -1.103 117.998 119.070 0.052 0.000 2.270 424 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 424 H C 1.780 177.134 175.328 0.042 0.000 1.077 424 H CA 1.952 58.027 56.048 0.046 0.000 1.294 424 H CB -0.661 29.132 29.762 0.052 0.000 1.371 424 H HN 0.285 nan 8.280 nan 0.000 0.491 425 G N 0.101 108.358 108.800 -0.905 0.000 2.516 425 G HA2 0.013 3.973 3.960 -0.001 0.000 0.221 425 G HA3 0.013 3.973 3.960 -0.001 0.000 0.221 425 G C 1.010 175.727 174.900 -0.306 0.000 1.107 425 G CA 1.136 45.790 45.100 -0.742 0.000 0.747 425 G HN 0.998 nan 8.290 nan 0.000 0.567 426 G N -1.017 107.677 108.800 -0.176 0.000 2.512 426 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.254 426 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.254 426 G C 0.095 174.966 174.900 -0.048 0.000 1.199 426 G CA 0.268 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 0.190 114.724 114.554 -0.034 0.000 2.837 427 T HA 0.621 4.971 4.350 -0.001 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 70.801 68.868 -0.011 0.000 0.947 427 T HN 0.717 nan 8.240 nan 0.000 0.472 428 I N 3.828 124.400 120.570 0.002 0.000 2.479 428 I HA 0.303 4.473 4.170 -0.001 0.000 0.279 428 I C -2.462 173.662 176.117 0.012 0.000 1.102 428 I CA -2.547 58.756 61.300 0.004 0.000 1.196 428 I CB 0.405 38.421 38.000 0.027 0.000 1.427 428 I HN 0.349 nan 8.210 nan 0.000 0.503 429 P HA 0.121 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 0.162 63.270 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 4.670 125.259 120.570 0.030 0.000 2.336 430 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 430 I C 0.044 176.195 176.117 0.057 0.000 0.991 430 I CA -0.150 61.171 61.300 0.034 0.000 1.227 430 I CB 1.480 39.499 38.000 0.032 0.000 1.366 430 I HN 0.066 nan 8.210 nan 0.000 0.466 431 V N 7.566 127.516 119.914 0.061 0.000 3.012 431 V HA 0.493 4.613 4.120 -0.001 0.000 0.307 431 V C -2.294 173.866 176.094 0.111 0.000 1.166 431 V CA -1.486 60.875 62.300 0.102 0.000 0.974 431 V CB 2.658 34.527 31.823 0.078 0.000 1.040 431 V HN 0.584 nan 8.190 nan 0.000 0.428 432 P HA 0.285 nan 4.420 nan 0.000 0.268 432 P C -0.098 177.303 177.300 0.168 0.000 1.205 432 P CA 0.027 63.273 63.100 0.245 0.000 0.771 432 P CB 0.303 32.246 31.700 0.405 0.000 0.858 433 T N -0.880 113.762 114.554 0.147 0.000 2.701 433 T HA 0.262 4.611 4.350 -0.001 0.000 0.303 433 T C 1.395 176.165 174.700 0.116 0.000 1.030 433 T CA -0.007 62.155 62.100 0.102 0.000 1.010 433 T CB 0.303 69.218 68.868 0.079 0.000 1.007 433 T HN 0.328 nan 8.240 nan 0.000 0.532 434 A N 0.511 123.377 122.820 0.078 0.000 1.933 434 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 434 A C 2.208 179.830 177.584 0.064 0.000 1.175 434 A CA 1.715 53.788 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 -0.994 119.254 120.200 0.081 0.000 2.072 435 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 435 E C 1.608 178.275 176.600 0.113 0.000 0.985 435 E CA 1.227 57.677 56.400 0.084 0.000 0.801 435 E CB -0.428 29.325 29.700 0.088 0.000 0.750 435 E HN 0.632 nan 8.360 nan 0.000 0.452 436 F N 1.535 121.481 119.950 -0.006 0.000 2.293 436 F HA -0.141 4.386 4.527 -0.001 0.000 0.300 436 F C 2.042 177.822 175.800 -0.033 0.000 1.086 436 F CA 1.098 59.086 58.000 -0.021 0.000 1.375 436 F CB 0.077 39.061 39.000 -0.027 0.000 1.045 436 F HN -0.059 nan 8.300 nan 0.000 0.516 437 Q N 0.505 120.283 119.800 -0.037 0.000 2.096 437 Q HA -0.199 4.141 4.340 -0.001 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 -0.589 28.148 28.738 -0.002 0.000 0.901 437 Q HN 0.427 nan 8.270 nan 0.000 0.422 438 D N 0.143 120.474 120.400 -0.114 0.000 2.087 438 D HA -0.154 4.486 4.640 -0.001 0.000 0.192 438 D C 1.753 177.953 176.300 -0.168 0.000 0.993 438 D CA 1.186 55.122 54.000 -0.107 0.000 0.828 438 D CB -0.205 40.564 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 4.478 4.340 -0.001 0.000 0.199 439 R C 2.209 178.245 176.300 -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 0.373 120.587 120.570 -0.593 0.000 2.264 440 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 440 I C 1.059 176.973 176.117 -0.337 0.000 1.111 440 I CA 1.532 62.428 61.300 -0.673 0.000 1.382 440 I CB 0.087 37.680 38.000 -0.679 0.000 1.060 440 I HN 0.156 nan 8.210 nan 0.000 0.418 441 S N -0.088 115.512 115.700 -0.167 0.000 2.548 441 S HA 0.300 4.770 4.470 -0.001 0.000 0.215 441 S C 0.538 175.222 174.600 0.140 0.000 0.976 441 S CA 0.553 58.764 58.200 0.018 0.000 0.908 441 S CB 0.467 63.694 63.200 0.047 0.000 0.781 441 S HN 0.733 nan 8.310 nan 0.000 0.519 442 G N 1.039 109.868 108.800 0.048 0.000 2.541 442 G HA2 0.252 4.211 3.960 -0.001 0.000 0.686 442 G HA3 0.252 4.211 3.960 -0.001 0.000 0.686 442 G C -0.412 174.564 174.900 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 -0.055 122.824 122.820 0.099 0.000 2.445 443 A HA 0.789 5.108 4.320 -0.001 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 0.216 19.126 19.000 -0.151 0.000 1.013 443 A HN 2.444 nan 8.150 nan 0.000 0.493 444 S N 0.204 115.948 115.700 0.073 0.000 2.766 444 S HA 0.408 4.878 4.470 -0.001 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 1.046 64.321 63.200 0.125 0.000 1.159 444 S HN 0.829 nan 8.310 nan 0.000 0.546 445 E N 0.831 121.044 120.200 0.021 0.000 2.097 445 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 445 E C 1.864 178.339 176.600 -0.209 0.000 1.000 445 E CA 1.567 57.926 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 0.154 120.368 120.400 -0.310 0.000 2.057 446 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 446 K C 1.688 177.959 176.600 -0.549 0.000 1.049 446 K CA 1.859 57.760 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 0.800 121.004 120.400 -0.327 0.000 2.097 447 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 447 D C 2.013 178.170 176.300 -0.238 0.000 0.989 447 D CA 1.148 55.023 54.000 -0.208 0.000 0.827 447 D CB -0.257 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 0.669 121.011 120.570 -0.379 0.000 2.226 448 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 448 I C 2.453 178.346 176.117 -0.373 0.000 1.100 448 I CA 0.697 61.703 61.300 -0.491 0.000 1.374 448 I CB -0.013 37.481 38.000 -0.843 0.000 1.057 448 I HN -0.150 nan 8.210 nan 0.000 0.413 449 V N 0.146 119.910 119.914 -0.251 0.000 2.233 449 V HA -0.383 3.736 4.120 -0.001 0.000 0.247 449 V C 2.291 178.500 176.094 0.190 0.000 1.050 449 V CA 2.426 64.751 62.300 0.042 0.000 1.010 449 V CB -1.057 30.820 31.823 0.089 0.000 0.637 449 V HN 0.499 nan 8.190 nan 0.000 0.444 450 H N 0.386 119.493 119.070 0.061 0.000 2.319 450 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 450 H C 2.513 177.874 175.328 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 4.435 4.470 -0.001 0.000 0.227 451 S C 2.387 177.030 174.600 0.071 0.000 1.022 451 S CA 0.579 58.817 58.200 0.062 0.000 0.958 451 S CB -0.442 62.755 63.200 -0.004 0.000 0.797 451 S HN 0.467 nan 8.310 nan 0.000 0.493 452 G N 2.163 110.992 108.800 0.049 0.000 2.421 452 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.216 452 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.216 452 G C 1.358 176.480 174.900 0.370 0.000 1.171 452 G CA 1.040 46.240 45.100 0.166 0.000 0.775 452 G HN 0.445 nan 8.290 nan 0.000 0.543 453 L N 1.533 122.956 121.223 0.334 0.000 1.994 453 L HA 0.108 4.447 4.340 -0.001 0.000 0.208 453 L C 3.144 179.992 176.870 -0.036 0.000 1.071 453 L CA 2.225 57.165 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 -1.279 121.442 122.820 -0.165 0.000 1.892 454 A HA -0.351 3.969 4.320 -0.001 0.000 0.218 454 A C 2.362 179.887 177.584 -0.099 0.000 1.188 454 A CA 2.242 54.052 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 1.172 121.431 120.300 -0.068 0.000 2.181 455 Y HA -0.205 4.345 4.550 -0.001 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 -1.744 112.877 114.554 0.113 0.000 2.857 456 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 456 T C 1.794 176.480 174.700 -0.024 0.000 1.048 456 T CA 1.351 63.455 62.100 0.007 0.000 1.139 456 T CB -0.284 68.676 68.868 0.153 0.000 0.874 456 T HN 0.250 nan 8.240 nan 0.000 0.455 457 M N 1.259 120.854 119.600 -0.009 0.000 2.279 457 M HA 0.104 4.584 4.480 -0.001 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 0.058 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 0.282 120.450 120.200 -0.053 0.000 2.075 458 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 458 E C 2.141 178.651 176.600 -0.149 0.000 0.969 458 E CA 0.516 56.862 56.400 -0.090 0.000 0.815 458 E CB -0.006 29.625 29.700 -0.115 0.000 0.776 458 E HN 0.418 nan 8.360 nan 0.000 0.457 459 R N 0.358 120.705 120.500 -0.255 0.000 2.103 459 R HA -0.116 4.223 4.340 -0.001 0.000 0.242 459 R C 2.410 178.614 176.300 -0.160 0.000 1.142 459 R CA 2.026 57.956 56.100 -0.283 0.000 0.960 459 R CB -0.124 29.889 30.300 -0.479 0.000 0.858 459 R HN 0.036 nan 8.270 nan 0.000 0.439 460 S N 0.217 115.864 115.700 -0.090 0.000 2.368 460 S HA -0.091 4.379 4.470 -0.001 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 -0.192 63.084 63.200 0.126 0.000 0.838 460 S HN 0.569 nan 8.310 nan 0.000 0.462 461 A N 2.359 125.058 122.820 -0.202 0.000 1.883 461 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 461 A C 2.157 179.559 177.584 -0.303 0.000 1.186 461 A CA 1.542 53.361 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 0.460 nan 8.150 nan 0.000 0.444 462 R N -0.563 119.802 120.500 -0.224 0.000 2.083 462 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 462 R C 2.457 178.683 176.300 -0.122 0.000 1.137 462 R CA 1.755 57.752 56.100 -0.173 0.000 0.951 462 R CB -0.464 29.753 30.300 -0.138 0.000 0.851 462 R HN 0.694 nan 8.270 nan 0.000 0.434 463 Q N 0.386 120.120 119.800 -0.111 0.000 2.170 463 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 463 Q C 2.181 178.146 176.000 -0.059 0.000 0.976 463 Q CA 1.184 56.946 55.803 -0.070 0.000 0.858 463 Q CB -0.099 28.604 28.738 -0.059 0.000 0.907 463 Q HN 0.420 nan 8.270 nan 0.000 0.433 464 I N 0.153 120.661 120.570 -0.103 0.000 2.163 464 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 464 I C 2.359 178.475 176.117 -0.002 0.000 1.081 464 I CA 1.156 62.411 61.300 -0.076 0.000 1.353 464 I CB -0.168 37.735 38.000 -0.162 0.000 1.054 464 I HN 0.276 nan 8.210 nan 0.000 0.407 465 M N -0.221 119.372 119.600 -0.013 0.000 2.080 465 M HA -0.265 4.215 4.480 -0.001 0.000 0.260 465 M C 2.470 178.810 176.300 0.067 0.000 1.068 465 M CA 1.860 57.209 55.300 0.082 0.000 1.109 465 M CB -0.411 32.194 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 4.200 4.340 -0.001 0.000 0.239 466 R C 2.147 178.462 176.300 0.025 0.000 1.137 466 R CA 2.365 58.465 56.100 -0.000 0.000 0.943 466 R CB -0.884 29.407 30.300 -0.016 0.000 0.850 466 R HN 0.347 nan 8.270 nan 0.000 0.433 467 T N 0.069 114.654 114.554 0.052 0.000 2.708 467 T HA -0.134 4.216 4.350 -0.001 0.000 0.266 467 T C 1.795 176.593 174.700 0.163 0.000 1.037 467 T CA 1.362 63.535 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 2.202 125.102 122.820 0.133 0.000 1.908 468 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 468 A C 2.370 180.026 177.584 0.120 0.000 1.181 468 A CA 1.671 53.798 52.037 0.150 0.000 0.627 468 A CB -0.643 18.475 19.000 0.198 0.000 0.818 468 A HN 0.399 nan 8.150 nan 0.000 0.445 469 M N -0.771 118.876 119.600 0.077 0.000 2.059 469 M HA -0.162 4.318 4.480 -0.001 0.000 0.259 469 M C 2.226 178.506 176.300 -0.033 0.000 1.072 469 M CA 2.169 57.476 55.300 0.010 0.000 1.117 469 M CB -1.143 31.444 32.600 -0.020 0.000 1.320 469 M HN 0.467 nan 8.290 nan 0.000 0.408 470 K N 0.110 120.466 120.400 -0.074 0.000 2.089 470 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 470 K C 1.306 177.674 176.600 -0.386 0.000 1.048 470 K CA 1.870 58.009 56.287 -0.248 0.000 0.926 470 K CB -0.147 32.157 32.500 -0.326 0.000 0.714 470 K HN 0.339 nan 8.250 nan 0.000 0.448 471 Y N -0.116 120.178 120.300 -0.011 0.000 2.485 471 Y HA 0.204 4.753 4.550 -0.001 0.000 0.260 471 Y C 0.333 176.228 175.900 -0.008 0.000 1.173 471 Y CA -0.216 57.875 58.100 -0.014 0.000 1.252 471 Y CB 0.360 38.808 38.460 -0.020 0.000 1.123 471 Y HN 0.161 nan 8.280 nan 0.000 0.524 472 N N 0.710 119.459 118.700 0.081 0.000 2.741 472 N HA -0.232 4.508 4.740 -0.001 0.000 0.250 472 N C 0.359 175.913 175.510 0.074 0.000 1.115 472 N CA 0.321 53.403 53.050 0.054 0.000 0.724 472 N CB -1.031 37.475 38.487 0.031 0.000 1.090 472 N HN 0.422 nan 8.380 nan 0.000 0.558 473 L N -0.197 121.087 121.223 0.103 0.000 2.633 473 L HA -0.007 4.332 4.340 -0.001 0.000 0.235 473 L C 2.028 178.949 176.870 0.085 0.000 1.163 473 L CA 0.914 55.806 54.840 0.085 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 3.574 3.960 -0.001 0.000 0.326 474 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.326 474 G C 0.564 175.572 174.900 0.179 0.000 1.231 474 G CA 0.519 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 1.331 122.636 121.223 0.136 0.000 2.685 475 L HA 0.287 4.627 4.340 -0.001 0.000 0.233 475 L C 0.517 177.414 176.870 0.045 0.000 1.173 475 L CA 0.121 55.037 54.840 0.126 0.000 0.961 475 L CB 0.203 42.324 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 4.785 4.640 -0.001 0.000 0.233 476 D C 1.224 177.518 176.300 -0.010 0.000 1.161 476 D CA -0.008 53.998 54.000 0.008 0.000 1.003 476 D CB 0.390 41.199 40.800 0.015 0.000 1.034 476 D HN 0.131 nan 8.370 nan 0.000 0.514 477 L N 1.319 122.508 121.223 -0.057 0.000 2.156 477 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 477 L C 2.492 179.319 176.870 -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 41.648 42.059 -0.224 0.000 0.914 477 L HN 0.294 nan 8.230 nan 0.000 0.439 478 R N 0.289 120.741 120.500 -0.080 0.000 2.091 478 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 478 R C 2.082 178.410 176.300 0.046 0.000 1.136 478 R CA 2.123 58.197 56.100 -0.044 0.000 0.959 478 R CB -0.445 29.748 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 -0.036 4.314 4.350 -0.001 0.000 0.268 479 T C 1.802 176.491 174.700 -0.019 0.000 1.057 479 T CA 1.166 63.249 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 1.591 124.403 122.820 -0.013 0.000 1.877 480 A HA 0.154 4.474 4.320 -0.001 0.000 0.216 480 A C 2.669 180.238 177.584 -0.026 0.000 1.186 480 A CA 1.810 53.841 52.037 -0.010 0.000 0.620 480 A CB -1.198 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 -1.313 121.490 122.820 -0.030 0.000 1.883 481 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 481 A C 2.112 179.634 177.584 -0.104 0.000 1.186 481 A CA 1.757 53.753 52.037 -0.070 0.000 0.624 481 A CB -0.933 18.019 19.000 -0.080 0.000 0.822 481 A HN 0.594 nan 8.150 nan 0.000 0.444 482 Y N -0.347 119.871 120.300 -0.137 0.000 2.242 482 Y HA -0.141 4.409 4.550 -0.001 0.000 0.291 482 Y C 2.595 178.349 175.900 -0.243 0.000 1.137 482 Y CA 1.325 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 3.788 4.120 -0.001 0.000 0.248 483 V C 1.900 177.931 176.094 -0.106 0.000 1.055 483 V CA 2.047 64.249 62.300 -0.164 0.000 1.038 483 V CB -0.525 31.168 31.823 -0.216 0.000 0.651 483 V HN 0.479 nan 8.190 nan 0.000 0.450 484 N N 0.443 119.105 118.700 -0.063 0.000 2.106 484 N HA -0.068 4.672 4.740 -0.001 0.000 0.188 484 N C 1.917 177.421 175.510 -0.009 0.000 1.029 484 N CA 1.651 54.684 53.050 -0.028 0.000 0.848 484 N CB -0.580 37.892 38.487 -0.026 0.000 1.007 484 N HN 0.471 nan 8.380 nan 0.000 0.423 485 A N 1.453 124.253 122.820 -0.033 0.000 1.877 485 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 485 A C 2.337 179.983 177.584 0.104 0.000 1.186 485 A CA 0.936 52.996 52.037 0.038 0.000 0.620 485 A CB -0.735 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 -0.268 3.901 4.170 -0.001 0.000 0.243 486 I C 2.596 178.779 176.117 0.111 0.000 1.085 486 I CA 1.613 62.926 61.300 0.021 0.000 1.347 486 I CB -0.470 37.383 38.000 -0.245 0.000 1.044 486 I HN 0.425 nan 8.210 nan 0.000 0.408 487 E N 0.941 121.172 120.200 0.052 0.000 2.110 487 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 487 E C 2.189 178.901 176.600 0.187 0.000 0.988 487 E CA 1.270 57.734 56.400 0.106 0.000 0.804 487 E CB 0.029 29.760 29.700 0.052 0.000 0.745 487 E HN 0.491 nan 8.360 nan 0.000 0.458 488 K N 0.150 120.640 120.400 0.148 0.000 2.025 488 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 488 K C 2.221 178.937 176.600 0.193 0.000 1.049 488 K CA 1.135 57.507 56.287 0.143 0.000 0.933 488 K CB -0.085 32.476 32.500 0.101 0.000 0.714 488 K HN -0.044 nan 8.250 nan 0.000 0.438 489 V N 1.041 121.110 119.914 0.258 0.000 2.343 489 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 489 V C 1.975 178.322 176.094 0.421 0.000 1.051 489 V CA 1.626 64.131 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 0.873 120.973 119.950 0.250 0.000 2.216 490 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 490 F C 2.560 178.481 175.800 0.202 0.000 1.085 490 F CA 1.579 59.716 58.000 0.229 0.000 1.326 490 F CB -0.256 38.818 39.000 0.123 0.000 1.027 490 F HN -0.079 nan 8.300 nan 0.000 0.497 491 R N -0.044 120.583 120.500 0.210 0.000 2.083 491 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 491 R C 2.156 178.439 176.300 -0.027 0.000 1.137 491 R CA 2.021 58.172 56.100 0.085 0.000 0.951 491 R CB -0.762 29.605 30.300 0.113 0.000 0.851 491 R HN 0.271 nan 8.270 nan 0.000 0.434 492 V N -0.116 119.801 119.914 0.004 0.000 2.287 492 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 492 V C 1.928 177.928 176.094 -0.158 0.000 1.053 492 V CA 1.805 64.058 62.300 -0.078 0.000 1.027 492 V CB -0.727 31.034 31.823 -0.103 0.000 0.646 492 V HN 0.321 nan 8.190 nan 0.000 0.447 493 Y N 0.544 120.748 120.300 -0.161 0.000 2.274 493 Y HA -0.186 4.364 4.550 -0.001 0.000 0.290 493 Y C 2.496 178.226 175.900 -0.284 0.000 1.145 493 Y CA 1.725 59.706 58.100 -0.200 0.000 1.203 493 Y CB -0.684 37.659 38.460 -0.195 0.000 0.984 493 Y HN 0.311 nan 8.280 nan 0.000 0.533 494 N N 0.192 118.721 118.700 -0.286 0.000 2.025 494 N HA -0.236 4.503 4.740 -0.001 0.000 0.194 494 N C 1.430 176.868 175.510 -0.120 0.000 1.044 494 N CA 1.701 54.588 53.050 -0.272 0.000 0.851 494 N CB -0.062 38.265 38.487 -0.267 0.000 1.036 494 N HN 0.334 nan 8.380 nan 0.000 0.422 495 E N 0.169 120.312 120.200 -0.094 0.000 2.208 495 E HA 0.010 4.359 4.350 -0.001 0.000 0.193 495 E C 1.661 178.220 176.600 -0.069 0.000 0.988 495 E CA 0.622 56.984 56.400 -0.063 0.000 0.828 495 E CB -0.035 29.637 29.700 -0.046 0.000 0.763 495 E HN 0.386 nan 8.360 nan 0.000 0.478 496 A N 0.160 122.924 122.820 -0.093 0.000 2.015 496 A HA 0.129 4.448 4.320 -0.001 0.000 0.219 496 A C 1.917 179.439 177.584 -0.103 0.000 1.163 496 A CA 1.047 53.021 52.037 -0.104 0.000 0.646 496 A CB -0.752 18.158 19.000 -0.150 0.000 0.806 496 A HN 0.322 nan 8.150 nan 0.000 0.448 497 G N -1.552 107.200 108.800 -0.080 0.000 2.198 497 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.260 497 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.260 497 G C 0.791 175.635 174.900 -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 -1.139 118.741 119.914 -0.057 0.000 0.690 498 V HA -0.417 3.703 4.120 -0.001 0.000 0.092 498 V C 2.191 178.158 176.094 -0.212 0.000 0.789 498 V CA 3.858 66.140 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 -0.451 113.942 114.554 -0.269 0.000 3.549 499 T HA -0.138 4.211 4.350 -0.001 0.000 0.398 499 T C -0.278 173.607 174.700 -1.359 0.000 0.766 499 T CA 1.335 63.031 62.100 -0.674 0.000 2.007 499 T CB -2.396 66.067 68.868 -0.674 0.000 1.727 499 T HN 2.419 nan 8.240 nan 0.000 0.693 500 F N -3.644 116.319 119.950 0.022 0.000 2.168 500 F HA 0.090 4.617 4.527 -0.001 0.000 0.408 500 F C 0.488 176.276 175.800 -0.021 0.000 1.284 500 F CA -0.309 57.695 58.000 0.006 0.000 1.258 500 F CB -2.347 36.647 39.000 -0.011 0.000 3.622 500 F HN 1.221 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 4.350 4.350 -0.001 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