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_C 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 1.909 122.309 120.400 -0.001 0.000 2.373 2 D HA 0.446 5.087 4.640 0.001 0.000 0.227 2 D C 0.396 176.693 176.300 -0.006 0.000 1.091 2 D CA -0.145 53.854 54.000 -0.003 0.000 0.840 2 D CB 0.792 41.589 40.800 -0.006 0.000 1.060 2 D HN 0.401 nan 8.370 nan 0.000 0.502 3 R N 1.794 122.292 120.500 -0.003 0.000 2.827 3 R HA 0.081 4.422 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 -0.085 56.013 56.100 -0.004 0.000 1.173 3 R CB -0.256 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 0.680 120.875 120.200 -0.008 0.000 2.811 4 E HA -0.235 4.116 4.350 0.001 0.000 0.150 4 E C -1.278 175.312 176.600 -0.017 0.000 1.823 4 E CA 1.124 57.517 56.400 -0.011 0.000 0.661 4 E CB -1.762 27.931 29.700 -0.010 0.000 1.086 4 E HN 0.686 nan 8.360 nan 0.000 0.354 5 D N 0.406 120.794 120.400 -0.020 0.000 2.774 5 D HA -0.048 4.593 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 39.480 40.800 -0.033 0.000 0.894 5 D HN 0.704 nan 8.370 nan 0.000 0.431 6 D N 0.800 121.185 120.400 -0.026 0.000 2.346 6 D HA 0.439 5.079 4.640 0.001 0.000 0.255 6 D C -2.552 173.735 176.300 -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 0.254 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 1.816 120.542 118.700 0.043 0.000 2.406 8 N HA -0.021 4.720 4.740 0.001 0.000 0.265 8 N C 0.867 176.488 175.510 0.184 0.000 1.203 8 N CA -0.053 53.062 53.050 0.109 0.000 0.945 8 N CB -0.078 38.471 38.487 0.103 0.000 1.165 8 N HN 0.443 nan 8.380 nan 0.000 0.485 9 F N 3.668 123.641 119.950 0.038 0.000 2.111 9 F HA -0.346 4.181 4.527 0.001 0.000 0.300 9 F C 1.480 177.317 175.800 0.062 0.000 1.088 9 F CA 1.230 59.255 58.000 0.043 0.000 1.243 9 F CB -0.057 38.988 39.000 0.074 0.000 0.996 9 F HN 0.569 nan 8.300 nan 0.000 0.483 10 F N 1.030 121.068 119.950 0.147 0.000 2.163 10 F HA -0.153 4.374 4.527 0.001 0.000 0.297 10 F C 2.158 177.980 175.800 0.038 0.000 1.094 10 F CA 1.488 59.507 58.000 0.032 0.000 1.290 10 F CB -0.350 38.645 39.000 -0.008 0.000 1.017 10 F HN -0.278 nan 8.300 nan 0.000 0.483 11 K N 0.224 120.708 120.400 0.140 0.000 2.097 11 K HA -0.208 4.113 4.320 0.001 0.000 0.206 11 K C 2.159 178.677 176.600 -0.137 0.000 1.049 11 K CA 1.781 58.073 56.287 0.008 0.000 0.933 11 K CB -0.542 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 -0.220 119.303 119.600 -0.130 0.000 2.065 12 M HA -0.196 4.285 4.480 0.001 0.000 0.259 12 M C 1.597 177.561 176.300 -0.559 0.000 1.069 12 M CA 1.737 56.837 55.300 -0.334 0.000 1.110 12 M CB -0.076 32.378 32.600 -0.243 0.000 1.328 12 M HN -0.041 nan 8.290 nan 0.000 0.405 13 V N 0.754 120.509 119.914 -0.265 0.000 2.594 13 V HA -0.233 3.888 4.120 0.001 0.000 0.253 13 V C 2.068 178.079 176.094 -0.138 0.000 1.069 13 V CA 1.987 64.240 62.300 -0.079 0.000 1.082 13 V CB -0.988 30.905 31.823 0.117 0.000 0.680 13 V HN 0.547 nan 8.190 nan 0.000 0.469 14 E N 0.396 120.421 120.200 -0.292 0.000 2.110 14 E HA -0.142 4.209 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 1.180 57.440 56.400 -0.234 0.000 0.804 14 E CB -0.397 29.130 29.700 -0.288 0.000 0.745 14 E HN 0.666 nan 8.360 nan 0.000 0.458 15 G N 0.841 109.527 108.800 -0.189 0.000 2.433 15 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 15 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 15 G C 1.365 176.202 174.900 -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 -0.284 119.510 119.950 -0.261 0.000 2.120 16 F HA -0.129 4.399 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 -0.309 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 4.273 4.527 0.001 0.000 0.297 17 F C 2.219 177.883 175.800 -0.228 0.000 1.113 17 F CA 1.822 59.599 58.000 -0.372 0.000 1.218 17 F CB -0.557 38.327 39.000 -0.193 0.000 0.984 17 F HN -0.137 nan 8.300 nan 0.000 0.472 18 D N 0.086 120.542 120.400 0.093 0.000 2.158 18 D HA -0.235 4.406 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 1.307 55.316 54.000 0.015 0.000 0.846 18 D CB -0.474 40.352 40.800 0.042 0.000 0.941 18 D HN 0.325 nan 8.370 nan 0.000 0.456 19 R N 0.278 120.697 120.500 -0.134 0.000 2.081 19 R HA -0.088 4.253 4.340 0.001 0.000 0.235 19 R C 2.321 178.501 176.300 -0.200 0.000 1.131 19 R CA 1.599 57.618 56.100 -0.135 0.000 0.960 19 R CB -0.416 29.825 30.300 -0.099 0.000 0.856 19 R HN 0.184 nan 8.270 nan 0.000 0.436 20 G N -0.134 108.500 108.800 -0.276 0.000 2.402 20 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 20 G HA3 -0.257 3.704 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 0.694 45.615 45.100 -0.299 0.000 0.777 20 G HN 0.467 nan 8.290 nan 0.000 0.539 21 A N 1.103 123.662 122.820 -0.435 0.000 1.917 21 A HA -0.098 4.223 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 2.529 54.339 52.037 -0.377 0.000 0.633 21 A CB -0.770 18.046 19.000 -0.308 0.000 0.819 21 A HN 0.354 nan 8.150 nan 0.000 0.448 22 S N 0.019 115.604 115.700 -0.192 0.000 2.351 22 S HA -0.161 4.310 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 1.555 59.669 58.200 -0.143 0.000 1.031 22 S CB -0.613 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 -0.170 4.000 4.170 0.001 0.000 0.246 23 I C 1.903 177.777 176.117 -0.405 0.000 1.093 23 I CA 1.200 62.300 61.300 -0.334 0.000 1.355 23 I CB -0.442 37.273 38.000 -0.475 0.000 1.046 23 I HN 0.189 nan 8.210 nan 0.000 0.413 24 V N -0.726 118.959 119.914 -0.382 0.000 3.406 24 V HA -0.057 4.064 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 -0.617 31.035 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 3.988 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 -0.190 29.444 29.700 -0.111 0.000 0.773 25 E HN 0.694 nan 8.360 nan 0.000 0.466 26 D N -0.088 120.276 120.400 -0.061 0.000 2.224 26 D HA -0.116 4.525 4.640 0.001 0.000 0.205 26 D C 1.872 178.159 176.300 -0.022 0.000 0.965 26 D CA 0.806 54.788 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 0.472 120.865 120.400 -0.010 0.000 2.057 27 K HA -0.104 4.217 4.320 0.001 0.000 0.207 27 K C 2.152 178.730 176.600 -0.037 0.000 1.049 27 K CA 0.752 57.046 56.287 0.012 0.000 0.931 27 K CB -0.447 32.099 32.500 0.075 0.000 0.714 27 K HN 0.284 nan 8.250 nan 0.000 0.440 28 L N 0.632 121.777 121.223 -0.130 0.000 2.027 28 L HA -0.157 4.184 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 0.832 55.534 54.840 -0.230 0.000 0.745 28 L CB -0.520 41.176 42.059 -0.604 0.000 0.898 28 L HN -0.084 nan 8.230 nan 0.000 0.433 29 V N -0.139 119.719 119.914 -0.092 0.000 2.568 29 V HA -0.280 3.841 4.120 0.001 0.000 0.253 29 V C 2.389 178.490 176.094 0.011 0.000 1.072 29 V CA 1.641 63.927 62.300 -0.023 0.000 1.084 29 V CB -0.477 31.331 31.823 -0.025 0.000 0.676 29 V HN 0.395 nan 8.190 nan 0.000 0.469 30 E N 0.956 121.160 120.200 0.007 0.000 2.047 30 E HA -0.185 4.166 4.350 0.001 0.000 0.191 30 E C 1.545 178.170 176.600 0.042 0.000 0.987 30 E CA 1.464 57.877 56.400 0.022 0.000 0.799 30 E CB -0.228 29.484 29.700 0.020 0.000 0.752 30 E HN 0.946 nan 8.360 nan 0.000 0.449 31 D N -0.991 119.445 120.400 0.059 0.000 2.336 31 D HA 0.045 4.685 4.640 0.001 0.000 0.228 31 D C 0.082 176.464 176.300 0.136 0.000 1.120 31 D CA -0.186 53.869 54.000 0.093 0.000 0.839 31 D CB 0.089 40.951 40.800 0.103 0.000 0.932 31 D HN -0.009 nan 8.370 nan 0.000 0.509 32 L N 0.158 121.461 121.223 0.134 0.000 2.540 32 L HA 0.320 4.661 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 0.241 55.171 54.840 0.151 0.000 0.841 32 L CB 0.535 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 -1.388 119.055 120.400 0.072 0.000 2.608 33 K HA 0.155 4.475 4.320 0.001 0.000 0.209 33 K C -0.456 176.164 176.600 0.035 0.000 1.369 33 K CA 0.211 56.527 56.287 0.048 0.000 1.029 33 K CB 0.391 32.917 32.500 0.043 0.000 1.139 33 K HN 0.787 nan 8.250 nan 0.000 0.623 34 T N -1.722 112.851 114.554 0.032 0.000 2.856 34 T HA 0.536 4.887 4.350 0.001 0.000 0.283 34 T C 0.900 175.612 174.700 0.021 0.000 1.008 34 T CA -0.341 61.774 62.100 0.024 0.000 0.997 34 T CB 2.892 71.771 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 4.055 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 -1.537 118.272 119.800 0.016 0.000 2.359 36 Q HA 0.636 4.977 4.340 0.001 0.000 0.275 36 Q C -0.612 175.399 176.000 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 4.902 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 0.946 69.828 68.868 0.023 0.000 1.472 37 T HN 0.623 nan 8.240 nan 0.000 0.500 38 Q N 1.253 121.063 119.800 0.017 0.000 2.461 38 Q HA 0.032 4.372 4.340 0.001 0.000 0.152 38 Q C -0.351 175.658 176.000 0.015 0.000 0.497 38 Q CA 0.618 56.430 55.803 0.014 0.000 1.066 38 Q CB -2.137 26.608 28.738 0.013 0.000 1.421 38 Q HN 1.069 nan 8.270 nan 0.000 0.321 39 E N 0.159 120.369 120.200 0.016 0.000 2.971 39 E HA -0.335 4.016 4.350 0.001 0.000 0.271 39 E C 0.855 177.467 176.600 0.019 0.000 1.053 39 E CA 1.383 57.793 56.400 0.016 0.000 0.817 39 E CB -0.698 29.008 29.700 0.011 0.000 1.410 39 E HN 0.685 nan 8.360 nan 0.000 0.445 40 Q N 0.986 120.799 119.800 0.022 0.000 2.230 40 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 40 Q C 1.862 177.882 176.000 0.033 0.000 0.963 40 Q CA 1.352 57.169 55.803 0.025 0.000 0.866 40 Q CB 0.193 28.945 28.738 0.024 0.000 0.931 40 Q HN 0.247 nan 8.270 nan 0.000 0.452 41 K N 0.295 120.717 120.400 0.036 0.000 2.015 41 K HA -0.265 4.056 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 58.214 56.287 0.049 0.000 0.937 41 K CB -0.243 32.282 32.500 0.043 0.000 0.719 41 K HN 0.195 nan 8.250 nan 0.000 0.446 42 R N 0.709 121.226 120.500 0.028 0.000 2.117 42 R HA -0.155 4.186 4.340 0.001 0.000 0.243 42 R C 1.962 178.276 176.300 0.023 0.000 1.143 42 R CA 1.724 57.833 56.100 0.014 0.000 0.968 42 R CB -0.074 30.229 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 4.525 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 1.602 54.672 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 0.376 nan 8.380 nan 0.000 0.423 44 R N 1.327 121.865 120.500 0.063 0.000 2.091 44 R HA -0.067 4.274 4.340 0.001 0.000 0.238 44 R C 1.805 178.190 176.300 0.142 0.000 1.136 44 R CA 1.348 57.502 56.100 0.090 0.000 0.959 44 R CB -0.556 29.799 30.300 0.091 0.000 0.856 44 R HN -0.056 nan 8.270 nan 0.000 0.437 45 V N 1.699 121.696 119.914 0.139 0.000 2.295 45 V HA -0.220 3.901 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 2.093 64.482 62.300 0.148 0.000 1.024 45 V CB -0.608 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 4.259 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 1.354 57.485 56.100 0.051 0.000 0.975 46 R CB -0.908 29.411 30.300 0.032 0.000 0.866 46 R HN 0.604 nan 8.270 nan 0.000 0.446 47 G N 1.727 110.570 108.800 0.073 0.000 2.453 47 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 47 G HA3 -0.219 3.742 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 0.557 121.181 120.570 0.090 0.000 2.194 48 I HA -0.202 3.969 4.170 0.001 0.000 0.246 48 I C 2.745 178.875 176.117 0.022 0.000 1.093 48 I CA 0.812 62.136 61.300 0.040 0.000 1.355 48 I CB -0.268 37.833 38.000 0.167 0.000 1.046 48 I HN 0.118 nan 8.210 nan 0.000 0.413 49 L N 0.051 121.356 121.223 0.137 0.000 2.127 49 L HA -0.207 4.134 4.340 0.001 0.000 0.211 49 L C 2.704 179.651 176.870 0.127 0.000 1.089 49 L CA 1.349 56.309 54.840 0.200 0.000 0.757 49 L CB -0.529 41.659 42.059 0.215 0.000 0.899 49 L HN 0.168 nan 8.230 nan 0.000 0.434 50 R N -0.226 120.312 120.500 0.065 0.000 2.148 50 R HA -0.056 4.285 4.340 0.001 0.000 0.223 50 R C 2.223 178.514 176.300 -0.016 0.000 1.088 50 R CA 1.090 57.206 56.100 0.027 0.000 0.985 50 R CB -0.217 30.100 30.300 0.029 0.000 0.880 50 R HN 0.391 nan 8.270 nan 0.000 0.451 51 I N 0.427 120.970 120.570 -0.045 0.000 2.286 51 I HA -0.226 3.945 4.170 0.001 0.000 0.245 51 I C 2.137 178.183 176.117 -0.119 0.000 1.104 51 I CA 1.175 62.428 61.300 -0.080 0.000 1.397 51 I CB -0.171 37.762 38.000 -0.112 0.000 1.072 51 I HN 0.089 nan 8.210 nan 0.000 0.417 52 I N 0.781 121.251 120.570 -0.167 0.000 2.286 52 I HA -0.280 3.890 4.170 0.001 0.000 0.248 52 I C 2.524 178.631 176.117 -0.017 0.000 1.115 52 I CA 1.290 62.556 61.300 -0.058 0.000 1.392 52 I CB -0.343 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 0.751 121.049 120.400 -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 1.825 57.984 56.287 -0.215 0.000 0.927 53 K CB -1.056 31.261 32.500 -0.305 0.000 0.713 53 K HN 0.170 nan 8.250 nan 0.000 0.443 54 P HA -0.168 nan 4.420 nan 0.000 0.207 54 P C -0.520 176.764 177.300 -0.027 0.000 0.926 54 P CA 1.091 64.228 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 -2.847 116.300 119.300 -0.255 0.000 3.142 55 C HA -0.012 4.449 4.460 0.001 0.000 0.355 55 C C 0.163 175.081 174.990 -0.120 0.000 0.970 55 C CA -0.616 58.283 59.018 -0.199 0.000 1.412 55 C CB -2.166 25.546 27.740 -0.047 0.000 1.758 55 C HN 0.483 nan 8.230 nan 0.000 0.427 56 N N 1.153 119.799 118.700 -0.088 0.000 2.362 56 N HA 0.275 5.016 4.740 0.001 0.000 0.204 56 N C -0.284 174.984 175.510 -0.403 0.000 1.166 56 N CA 0.194 53.149 53.050 -0.158 0.000 0.831 56 N CB 0.073 38.514 38.487 -0.076 0.000 1.008 56 N HN 0.841 nan 8.380 nan 0.000 0.472 57 H N -1.391 117.777 119.070 0.164 0.000 3.151 57 H HA 0.368 4.925 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 -0.849 55.365 56.048 0.277 0.000 1.342 57 H CB 1.527 31.518 29.762 0.381 0.000 1.983 57 H HN -0.187 nan 8.280 nan 0.000 0.503 58 V N 3.524 123.630 119.914 0.319 0.000 2.577 58 V HA 0.210 4.331 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 -0.529 61.865 62.300 0.156 0.000 0.891 58 V CB 1.880 33.744 31.823 0.067 0.000 1.017 58 V HN 0.479 nan 8.190 nan 0.000 0.436 59 L N 4.780 125.841 121.223 -0.270 0.000 2.275 59 L HA 0.743 5.083 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 0.692 55.278 54.840 -0.423 0.000 0.805 59 L CB 1.726 43.130 42.059 -1.091 0.000 1.193 59 L HN 0.689 nan 8.230 nan 0.000 0.426 60 S N 5.709 121.388 115.700 -0.034 0.000 2.449 60 S HA 0.795 5.266 4.470 0.001 0.000 0.310 60 S C -0.644 173.900 174.600 -0.093 0.000 1.096 60 S CA -0.604 57.602 58.200 0.010 0.000 1.095 60 S CB 1.462 64.766 63.200 0.173 0.000 1.007 60 S HN 0.383 nan 8.310 nan 0.000 0.474 61 L N 1.521 122.656 121.223 -0.147 0.000 2.271 61 L HA 0.808 5.148 4.340 0.001 0.000 0.265 61 L C 0.168 177.044 176.870 0.011 0.000 1.013 61 L CA -0.386 54.449 54.840 -0.008 0.000 0.820 61 L CB 1.609 43.746 42.059 0.130 0.000 1.352 61 L HN 0.649 nan 8.230 nan 0.000 0.443 62 S N 0.221 116.002 115.700 0.136 0.000 2.562 62 S HA 0.803 5.274 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 0.057 0.000 0.933 62 S CB 1.227 64.426 63.200 -0.002 0.000 1.100 62 S HN 0.448 nan 8.310 nan 0.000 0.468 63 F N 1.178 121.123 119.950 -0.010 0.000 2.622 63 F HA 0.688 5.215 4.527 0.001 0.000 0.318 63 F C -3.135 172.694 175.800 0.049 0.000 1.135 63 F CA -1.940 56.068 58.000 0.012 0.000 1.015 63 F CB 1.038 40.053 39.000 0.026 0.000 1.275 63 F HN 0.279 nan 8.300 nan 0.000 0.457 64 P HA 0.351 nan 4.420 nan 0.000 0.272 64 P C -0.963 176.542 177.300 0.341 0.000 1.230 64 P CA -0.172 63.053 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 0.683 121.459 120.570 0.343 0.000 2.752 65 I HA 0.362 4.533 4.170 0.001 0.000 0.295 65 I C -1.020 175.095 176.117 -0.003 0.000 1.219 65 I CA -1.372 60.038 61.300 0.184 0.000 1.030 65 I CB 2.691 40.721 38.000 0.050 0.000 1.259 65 I HN 0.268 nan 8.210 nan 0.000 0.423 66 R N 6.918 127.235 120.500 -0.306 0.000 2.202 66 R HA 0.452 4.793 4.340 0.001 0.000 0.334 66 R C -0.468 175.654 176.300 -0.297 0.000 1.036 66 R CA -0.338 55.384 56.100 -0.631 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 2.574 122.938 120.500 -0.227 0.000 2.896 67 R HA 0.052 4.392 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 -0.424 55.605 56.100 -0.119 0.000 1.178 67 R CB 0.113 30.354 30.300 -0.099 0.000 1.152 67 R HN 0.650 nan 8.270 nan 0.000 0.590 68 D N 1.139 121.482 120.400 -0.095 0.000 2.494 68 D HA 0.040 4.681 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 0.653 54.600 54.000 -0.088 0.000 0.865 68 D CB -0.268 40.498 40.800 -0.057 0.000 0.974 68 D HN 0.384 nan 8.370 nan 0.000 0.491 69 D N -2.250 118.080 120.400 -0.116 0.000 3.709 69 D HA 0.154 4.795 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 53.730 54.000 -0.103 0.000 0.861 69 D CB -0.344 40.409 40.800 -0.078 0.000 1.433 69 D HN 0.124 nan 8.370 nan 0.000 0.723 70 G N 2.235 110.922 108.800 -0.188 0.000 5.218 70 G HA2 -0.449 3.512 3.960 0.001 0.000 0.342 70 G HA3 -0.449 3.512 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 1.358 46.307 45.100 -0.253 0.000 1.096 70 G HN 1.420 nan 8.290 nan 0.000 0.831 71 S N 0.704 116.308 115.700 -0.160 0.000 4.268 71 S HA -0.115 4.356 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 1.294 59.444 58.200 -0.083 0.000 1.363 71 S CB -1.122 62.041 63.200 -0.062 0.000 1.853 71 S HN 0.699 nan 8.310 nan 0.000 0.331 72 W N 2.004 123.295 121.300 -0.014 0.000 2.210 72 W HA 0.408 5.071 4.660 0.004 0.000 0.330 72 W C 0.994 177.499 176.519 -0.023 0.000 1.334 72 W CA -0.089 57.247 57.345 -0.015 0.000 1.227 72 W CB 0.457 29.909 29.460 -0.013 0.000 1.178 72 W HN 0.685 nan 8.180 nan 0.000 0.560 73 E N 2.079 122.409 120.200 0.218 0.000 2.272 73 E HA 0.401 4.752 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 55.751 56.400 0.103 0.000 0.755 73 E CB 1.820 31.558 29.700 0.063 0.000 1.192 73 E HN 0.153 nan 8.360 nan 0.000 0.422 74 V N 5.757 125.668 119.914 -0.005 0.000 2.364 74 V HA 0.258 4.379 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 -0.485 61.756 62.300 -0.099 0.000 0.880 74 V CB 0.481 32.265 31.823 -0.065 0.000 0.991 74 V HN 0.528 nan 8.190 nan 0.000 0.460 75 I N 2.710 123.003 120.570 -0.462 0.000 2.498 75 I HA 0.653 4.824 4.170 0.001 0.000 0.301 75 I C -0.104 175.696 176.117 -0.528 0.000 0.984 75 I CA -0.098 60.892 61.300 -0.517 0.000 1.204 75 I CB 1.393 38.996 38.000 -0.662 0.000 1.362 75 I HN 0.588 nan 8.210 nan 0.000 0.471 76 E N 3.672 123.676 120.200 -0.327 0.000 2.214 76 E HA 0.746 5.096 4.350 0.001 0.000 0.274 76 E C -0.410 176.006 176.600 -0.306 0.000 0.977 76 E CA -1.039 55.194 56.400 -0.279 0.000 0.827 76 E CB 1.858 31.440 29.700 -0.197 0.000 1.130 76 E HN 0.992 nan 8.360 nan 0.000 0.394 77 G N 1.077 109.644 108.800 -0.389 0.000 2.692 77 G HA2 0.584 4.545 3.960 0.001 0.000 0.291 77 G HA3 0.584 4.545 3.960 0.001 0.000 0.291 77 G C -1.876 172.752 174.900 -0.453 0.000 1.423 77 G CA -0.489 44.479 45.100 -0.220 0.000 0.843 77 G HN 0.386 nan 8.290 nan 0.000 0.486 78 Y N -1.135 119.374 120.300 0.347 0.000 2.670 78 Y HA 0.841 5.392 4.550 0.001 0.000 0.334 78 Y C -0.079 175.975 175.900 0.257 0.000 1.185 78 Y CA -1.203 57.023 58.100 0.210 0.000 1.053 78 Y CB 2.680 41.203 38.460 0.105 0.000 1.298 78 Y HN 0.717 nan 8.280 nan 0.000 0.459 79 R N 1.040 121.702 120.500 0.270 0.000 2.542 79 R HA 0.822 5.163 4.340 0.001 0.000 0.284 79 R C -2.076 174.358 176.300 0.223 0.000 1.167 79 R CA -0.299 55.941 56.100 0.233 0.000 1.000 79 R CB 1.176 31.582 30.300 0.176 0.000 1.229 79 R HN 0.920 nan 8.270 nan 0.000 0.416 80 A N 3.855 126.814 122.820 0.231 0.000 2.317 80 A HA 0.527 4.848 4.320 0.001 0.000 0.327 80 A C -0.896 176.837 177.584 0.247 0.000 1.178 80 A CA -0.623 51.552 52.037 0.230 0.000 0.817 80 A CB 1.227 20.305 19.000 0.131 0.000 1.189 80 A HN 0.723 nan 8.150 nan 0.000 0.489 81 Q N 1.357 121.330 119.800 0.288 0.000 2.425 81 Q HA 0.195 4.536 4.340 0.001 0.000 0.254 81 Q C 0.073 176.107 176.000 0.057 0.000 1.032 81 Q CA -0.323 55.565 55.803 0.143 0.000 0.798 81 Q CB 1.260 30.079 28.738 0.135 0.000 1.210 81 Q HN 1.007 nan 8.270 nan 0.000 0.491 82 H N 1.332 120.366 119.070 -0.060 0.000 2.363 82 H HA 0.095 4.652 4.556 0.001 0.000 0.301 82 H C 0.044 175.300 175.328 -0.120 0.000 1.074 82 H CA 1.141 57.151 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 -2.007 113.603 115.700 -0.149 0.000 2.607 83 S HA 0.311 4.782 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 64.358 63.200 0.126 0.000 1.130 83 S HN 0.546 nan 8.310 nan 0.000 0.470 84 H N 0.941 120.061 119.070 0.085 0.000 2.750 84 H HA 0.235 4.792 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 0.628 30.417 29.762 0.045 0.000 2.074 84 H HN 0.435 nan 8.280 nan 0.000 0.622 85 Q N 0.865 120.691 119.800 0.043 0.000 2.297 85 Q HA 0.018 4.359 4.340 0.001 0.000 0.204 85 Q C 0.060 176.036 176.000 -0.039 0.000 0.962 85 Q CA 0.950 56.691 55.803 -0.103 0.000 0.879 85 Q CB 0.550 29.174 28.738 -0.190 0.000 0.947 85 Q HN 0.197 nan 8.270 nan 0.000 0.462 86 R N 0.070 120.585 120.500 0.023 0.000 2.750 86 R HA 0.363 4.704 4.340 0.001 0.000 0.281 86 R C 0.316 176.668 176.300 0.087 0.000 0.972 86 R CA -0.288 55.834 56.100 0.037 0.000 0.912 86 R CB 1.619 31.932 30.300 0.022 0.000 1.187 86 R HN 0.010 nan 8.270 nan 0.000 0.464 87 T N 2.438 117.054 114.554 0.102 0.000 2.688 87 T HA 0.049 4.400 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 68.318 68.868 0.080 0.000 1.032 87 T HN 0.483 nan 8.240 nan 0.000 0.405 88 P HA 0.135 nan 4.420 nan 0.000 0.258 88 P C -0.451 176.800 177.300 -0.081 0.000 1.187 88 P CA -0.006 63.086 63.100 -0.014 0.000 0.767 88 P CB -0.317 31.339 31.700 -0.074 0.000 0.770 89 C N 4.803 124.051 119.300 -0.087 0.000 2.689 89 C HA 0.270 4.731 4.460 0.001 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 -0.888 26.797 27.740 -0.091 0.000 2.719 89 C HN 0.580 nan 8.230 nan 0.000 0.644 90 K N 0.618 120.911 120.400 -0.179 0.000 2.468 90 K HA 0.668 4.989 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 -0.420 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 -0.071 0.000 2.442 91 G HA2 0.450 4.410 3.960 0.001 0.000 0.296 91 G HA3 0.450 4.410 3.960 0.001 0.000 0.296 91 G C -0.756 174.142 174.900 -0.003 0.000 1.564 91 G CA -0.455 44.633 45.100 -0.019 0.000 0.828 91 G HN 0.741 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 4.541 3.960 0.001 0.000 0.278 92 G HA3 0.580 4.541 3.960 0.001 0.000 0.278 92 G C -0.311 174.615 174.900 0.043 0.000 1.307 92 G CA -0.666 44.440 45.100 0.010 0.000 1.016 92 G HN 0.737 nan 8.290 nan 0.000 0.503 93 I N -0.013 120.569 120.570 0.019 0.000 2.439 93 I HA 0.329 4.499 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 60.755 61.300 0.044 0.000 1.091 93 I CB 2.027 40.065 38.000 0.062 0.000 1.242 93 I HN 0.386 nan 8.210 nan 0.000 0.439 94 R N 6.182 126.709 120.500 0.045 0.000 2.215 94 R HA 0.355 4.696 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 -0.471 55.665 56.100 0.060 0.000 0.847 94 R CB 0.712 31.068 30.300 0.093 0.000 1.127 94 R HN 0.371 nan 8.270 nan 0.000 0.465 95 Y N 2.775 123.075 120.300 -0.000 0.000 2.477 95 Y HA 0.324 4.874 4.550 0.001 0.000 0.349 95 Y C 0.279 176.184 175.900 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 39.481 38.460 -0.031 0.000 1.124 95 Y HN 0.614 nan 8.280 nan 0.000 0.521 96 S N 0.748 116.549 115.700 0.167 0.000 2.565 96 S HA 0.325 4.796 4.470 0.001 0.000 0.269 96 S C 0.484 175.140 174.600 0.093 0.000 1.153 96 S CA -0.198 58.075 58.200 0.122 0.000 0.835 96 S CB 1.097 64.368 63.200 0.118 0.000 1.122 96 S HN 0.554 nan 8.310 nan 0.000 0.462 97 T N -0.699 113.907 114.554 0.087 0.000 3.129 97 T HA 0.250 4.601 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 1.292 121.744 120.400 0.086 0.000 2.398 98 D HA 0.162 4.803 4.640 0.001 0.000 0.210 98 D C 0.794 177.148 176.300 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 41.475 40.800 0.086 0.000 0.963 98 D HN 0.457 nan 8.370 nan 0.000 0.506 99 V N 1.107 121.082 119.914 0.103 0.000 2.585 99 V HA 0.425 4.546 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 62.448 62.300 0.099 0.000 1.084 99 V CB 0.820 32.739 31.823 0.159 0.000 0.953 99 V HN 0.169 nan 8.190 nan 0.000 0.483 100 S N 3.974 119.618 115.700 -0.093 0.000 2.618 100 S HA 0.500 4.970 4.470 0.001 0.000 0.277 100 S C 0.416 174.712 174.600 -0.507 0.000 1.138 100 S CA -0.136 57.903 58.200 -0.269 0.000 0.844 100 S CB 1.508 64.646 63.200 -0.104 0.000 1.127 100 S HN 0.983 nan 8.310 nan 0.000 0.474 101 V N 1.291 120.792 119.914 -0.688 0.000 2.469 101 V HA -0.140 3.981 4.120 0.001 0.000 0.251 101 V C 1.849 177.776 176.094 -0.279 0.000 1.064 101 V CA 2.445 64.409 62.300 -0.559 0.000 1.066 101 V CB -1.254 30.345 31.823 -0.373 0.000 0.667 101 V HN 0.905 nan 8.190 nan 0.000 0.461 102 D N -0.580 119.707 120.400 -0.188 0.000 2.194 102 D HA -0.116 4.524 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 0.907 54.851 54.000 -0.094 0.000 0.846 102 D CB -0.026 40.764 40.800 -0.016 0.000 0.962 102 D HN 0.516 nan 8.370 nan 0.000 0.490 103 E N 0.391 120.569 120.200 -0.037 0.000 2.072 103 E HA -0.139 4.212 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 0.187 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 3.890 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 64.093 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 0.018 120.393 120.400 -0.042 0.000 2.103 105 K HA -0.009 4.312 4.320 0.001 0.000 0.204 105 K C 2.282 179.010 176.600 0.213 0.000 1.052 105 K CA 1.263 57.579 56.287 0.049 0.000 0.945 105 K CB -0.360 32.039 32.500 -0.168 0.000 0.722 105 K HN 0.466 nan 8.250 nan 0.000 0.443 106 A N 1.310 124.160 122.820 0.050 0.000 1.835 106 A HA -0.156 4.165 4.320 0.001 0.000 0.215 106 A C 1.966 179.350 177.584 -0.332 0.000 1.199 106 A CA 1.225 53.123 52.037 -0.231 0.000 0.615 106 A CB -0.663 17.735 19.000 -1.004 0.000 0.838 106 A HN 0.085 nan 8.150 nan 0.000 0.444 107 L N -0.191 120.781 121.223 -0.418 0.000 2.081 107 L HA -0.214 4.127 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 1.979 56.695 54.840 -0.206 0.000 0.754 107 L CB -1.548 40.447 42.059 -0.105 0.000 0.893 107 L HN 0.462 nan 8.230 nan 0.000 0.433 108 A N -0.673 122.118 122.820 -0.049 0.000 1.902 108 A HA -0.207 4.113 4.320 0.001 0.000 0.217 108 A C 2.467 179.956 177.584 -0.159 0.000 1.181 108 A CA 2.073 54.099 52.037 -0.018 0.000 0.623 108 A CB -0.743 18.308 19.000 0.085 0.000 0.818 108 A HN 0.561 nan 8.150 nan 0.000 0.443 109 S N 0.464 116.023 115.700 -0.234 0.000 2.368 109 S HA -0.115 4.356 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 -0.750 0.000 0.999 109 S CB -0.827 62.118 63.200 -0.425 0.000 0.844 109 S HN 0.453 nan 8.310 nan 0.000 0.459 110 L N 0.509 121.659 121.223 -0.122 0.000 2.012 110 L HA -0.113 4.228 4.340 0.001 0.000 0.210 110 L C 2.953 179.783 176.870 -0.067 0.000 1.073 110 L CA 1.248 56.116 54.840 0.046 0.000 0.748 110 L CB -0.716 41.408 42.059 0.109 0.000 0.891 110 L HN 0.294 nan 8.230 nan 0.000 0.431 111 M N -0.622 118.913 119.600 -0.108 0.000 2.144 111 M HA -0.222 4.259 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 2.337 57.586 55.300 -0.084 0.000 1.095 111 M CB -1.417 31.146 32.600 -0.060 0.000 1.365 111 M HN 0.386 nan 8.290 nan 0.000 0.406 112 T N -0.901 113.470 114.554 -0.305 0.000 2.904 112 T HA -0.113 4.238 4.350 0.001 0.000 0.267 112 T C 1.708 176.262 174.700 -0.242 0.000 1.059 112 T CA 1.018 62.930 62.100 -0.313 0.000 1.137 112 T CB -0.171 68.448 68.868 -0.415 0.000 0.879 112 T HN 0.436 nan 8.240 nan 0.000 0.467 113 Y N 1.613 121.874 120.300 -0.065 0.000 2.243 113 Y HA 0.089 4.640 4.550 0.001 0.000 0.293 113 Y C 2.620 178.458 175.900 -0.104 0.000 1.124 113 Y CA 1.037 59.087 58.100 -0.084 0.000 1.159 113 Y CB -0.068 38.291 38.460 -0.168 0.000 1.008 113 Y HN 0.292 nan 8.280 nan 0.000 0.527 114 K N -0.215 120.208 120.400 0.038 0.000 2.097 114 K HA -0.149 4.172 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 1.781 58.073 56.287 0.009 0.000 0.933 114 K CB -0.960 31.541 32.500 0.002 0.000 0.717 114 K HN 0.221 nan 8.250 nan 0.000 0.442 115 C N 1.019 120.316 119.300 -0.004 0.000 2.411 115 C HA 0.001 4.462 4.460 0.001 0.000 0.279 115 C C 3.013 177.986 174.990 -0.029 0.000 1.288 115 C CA 0.902 59.905 59.018 -0.025 0.000 1.764 115 C CB -1.072 26.662 27.740 -0.010 0.000 1.974 115 C HN 0.716 nan 8.230 nan 0.000 0.498 116 A N -0.197 122.634 122.820 0.018 0.000 1.898 116 A HA -0.016 4.305 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 1.655 53.714 52.037 0.036 0.000 0.622 116 A CB -0.694 18.368 19.000 0.104 0.000 0.824 116 A HN 0.311 nan 8.150 nan 0.000 0.444 117 V N -0.689 119.239 119.914 0.024 0.000 2.233 117 V HA -0.216 3.905 4.120 0.001 0.000 0.247 117 V C 2.268 178.387 176.094 0.040 0.000 1.050 117 V CA 2.130 64.446 62.300 0.027 0.000 1.010 117 V CB -0.575 31.271 31.823 0.039 0.000 0.637 117 V HN 0.329 nan 8.190 nan 0.000 0.444 118 V N 0.524 120.462 119.914 0.040 0.000 3.636 118 V HA 0.053 4.174 4.120 0.001 0.000 0.279 118 V C 0.675 176.767 176.094 -0.003 0.000 1.263 118 V CA 0.761 63.082 62.300 0.035 0.000 1.182 118 V CB -1.272 30.564 31.823 0.021 0.000 0.955 118 V HN 0.948 nan 8.190 nan 0.000 0.443 119 D N 0.408 120.796 120.400 -0.020 0.000 2.980 119 D HA -0.184 4.457 4.640 0.001 0.000 0.218 119 D C -0.616 175.598 176.300 -0.144 0.000 1.225 119 D CA 0.794 54.763 54.000 -0.052 0.000 0.804 119 D CB -0.738 40.061 40.800 -0.002 0.000 0.906 119 D HN 0.248 nan 8.370 nan 0.000 0.396 120 V N 4.113 123.857 119.914 -0.283 0.000 2.604 120 V HA 0.544 4.665 4.120 0.001 0.000 0.305 120 V C -1.778 173.898 176.094 -0.697 0.000 1.043 120 V CA -1.200 60.700 62.300 -0.667 0.000 0.888 120 V CB 2.345 33.829 31.823 -0.565 0.000 0.995 120 V HN 0.267 nan 8.190 nan 0.000 0.429 121 P HA 0.387 nan 4.420 nan 0.000 0.225 121 P C -1.085 175.920 177.300 -0.492 0.000 1.830 121 P CA 0.104 62.849 63.100 -0.592 0.000 1.051 121 P CB -0.542 30.914 31.700 -0.407 0.000 1.929 122 F N 0.003 119.865 119.950 -0.146 0.000 2.608 122 F HA 0.521 5.049 4.527 0.002 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 2.229 41.168 39.000 -0.102 0.000 1.267 122 F HN 0.061 nan 8.300 nan 0.000 0.444 123 G N 0.557 109.439 108.800 0.137 0.000 2.580 123 G HA2 0.501 4.461 3.960 0.001 0.000 0.278 123 G HA3 0.501 4.461 3.960 0.001 0.000 0.278 123 G C -0.209 174.696 174.900 0.009 0.000 1.212 123 G CA -0.482 44.643 45.100 0.041 0.000 0.939 123 G HN 0.868 nan 8.290 nan 0.000 0.513 124 G N -1.494 107.287 108.800 -0.032 0.000 2.448 124 G HA2 0.726 4.686 3.960 0.001 0.000 0.285 124 G HA3 0.726 4.686 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 0.442 45.510 45.100 -0.053 0.000 0.852 124 G HN 1.381 nan 8.290 nan 0.000 0.530 125 A N 0.792 123.607 122.820 -0.008 0.000 2.612 125 A HA 0.870 5.191 4.320 0.001 0.000 0.293 125 A C -0.935 176.675 177.584 0.042 0.000 1.075 125 A CA -0.745 51.313 52.037 0.035 0.000 0.680 125 A CB 2.353 21.366 19.000 0.022 0.000 1.279 125 A HN 0.960 nan 8.150 nan 0.000 0.411 126 K N -0.374 120.077 120.400 0.085 0.000 2.578 126 K HA 0.795 5.116 4.320 0.001 0.000 0.269 126 K C -1.440 175.249 176.600 0.149 0.000 0.941 126 K CA 0.533 56.872 56.287 0.087 0.000 0.847 126 K CB 1.986 34.517 32.500 0.052 0.000 1.397 126 K HN 1.984 nan 8.250 nan 0.000 0.422 127 A N 1.321 124.248 122.820 0.178 0.000 2.475 127 A HA 0.897 5.218 4.320 0.001 0.000 0.301 127 A C -0.805 176.930 177.584 0.251 0.000 1.059 127 A CA -0.296 51.908 52.037 0.279 0.000 0.710 127 A CB 1.821 21.056 19.000 0.393 0.000 1.288 127 A HN 0.829 nan 8.150 nan 0.000 0.408 128 G N -0.716 108.257 108.800 0.288 0.000 2.660 128 G HA2 0.603 4.564 3.960 0.001 0.000 0.294 128 G HA3 0.603 4.564 3.960 0.001 0.000 0.294 128 G C -1.795 173.166 174.900 0.101 0.000 1.369 128 G CA -0.548 44.679 45.100 0.212 0.000 0.912 128 G HN 1.132 nan 8.290 nan 0.000 0.479 129 V N 1.226 121.141 119.914 0.003 0.000 2.419 129 V HA 0.311 4.432 4.120 0.001 0.000 0.287 129 V C 0.403 176.422 176.094 -0.124 0.000 1.017 129 V CA -0.935 61.217 62.300 -0.248 0.000 0.844 129 V CB 1.553 32.999 31.823 -0.628 0.000 1.011 129 V HN 0.807 nan 8.190 nan 0.000 0.429 130 K N 6.202 126.574 120.400 -0.046 0.000 2.024 130 K HA 0.172 4.493 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 0.006 0.000 1.234 130 K CB -0.494 32.049 32.500 0.072 0.000 1.179 130 K HN 0.763 nan 8.250 nan 0.000 0.230 131 I N -1.795 118.736 120.570 -0.065 0.000 3.102 131 I HA 0.339 4.510 4.170 0.001 0.000 0.310 131 I C -1.397 174.750 176.117 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 0.065 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 5.181 4.740 0.001 0.000 0.242 132 N C -2.134 173.521 175.510 0.241 0.000 0.979 132 N CA -1.870 51.281 53.050 0.170 0.000 0.931 132 N CB 1.443 40.020 38.487 0.149 0.000 1.122 132 N HN 0.390 nan 8.380 nan 0.000 0.508 133 P HA -0.214 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 1.343 64.572 63.100 0.214 0.000 0.834 133 P CB 0.237 32.064 31.700 0.212 0.000 0.783 134 K N -1.122 119.389 120.400 0.185 0.000 2.281 134 K HA -0.098 4.223 4.320 0.001 0.000 0.203 134 K C 0.761 177.430 176.600 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 -0.331 118.457 118.700 0.147 0.000 2.276 135 N HA 0.052 4.793 4.740 0.001 0.000 0.212 135 N C -1.068 174.291 175.510 -0.252 0.000 1.127 135 N CA 0.277 53.291 53.050 -0.059 0.000 0.834 135 N CB 0.416 38.797 38.487 -0.176 0.000 1.014 135 N HN 0.079 nan 8.380 nan 0.000 0.491 136 Y N -0.411 119.896 120.300 0.011 0.000 2.492 136 Y HA 0.285 4.836 4.550 0.001 0.000 0.346 136 Y C 0.753 176.662 175.900 0.015 0.000 0.997 136 Y CA -1.465 56.635 58.100 -0.001 0.000 1.025 136 Y CB 0.933 39.385 38.460 -0.013 0.000 1.263 136 Y HN -0.158 nan 8.280 nan 0.000 0.454 137 T N -2.140 112.496 114.554 0.137 0.000 2.795 137 T HA 0.004 4.355 4.350 0.001 0.000 0.314 137 T C 0.560 175.333 174.700 0.121 0.000 1.069 137 T CA -0.367 61.789 62.100 0.094 0.000 1.071 137 T CB 0.623 69.518 68.868 0.045 0.000 0.988 137 T HN 0.559 nan 8.240 nan 0.000 0.543 138 D N 0.529 120.999 120.400 0.118 0.000 2.309 138 D HA -0.056 4.585 4.640 0.001 0.000 0.212 138 D C 1.826 178.172 176.300 0.077 0.000 0.968 138 D CA 1.280 55.381 54.000 0.169 0.000 0.882 138 D CB -0.107 40.812 40.800 0.198 0.000 0.918 138 D HN 0.945 nan 8.370 nan 0.000 0.503 139 E N -0.112 120.093 120.200 0.009 0.000 2.460 139 E HA -0.015 4.335 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 0.329 56.673 56.400 -0.093 0.000 0.912 139 E CB 0.116 29.780 29.700 -0.060 0.000 0.953 139 E HN -0.144 nan 8.360 nan 0.000 0.494 140 D N 0.702 121.085 120.400 -0.028 0.000 2.149 140 D HA -0.013 4.627 4.640 0.001 0.000 0.201 140 D C 1.794 178.051 176.300 -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 0.619 121.801 121.223 -0.069 0.000 2.093 141 L HA -0.107 4.233 4.340 0.001 0.000 0.208 141 L C 2.423 179.108 176.870 -0.308 0.000 1.085 141 L CA 0.948 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 0.582 120.359 120.200 -0.704 0.000 2.051 142 E HA -0.262 4.089 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 0.129 29.048 29.700 -1.302 0.000 0.748 142 E HN 0.327 nan 8.360 nan 0.000 0.449 143 K N 0.139 120.348 120.400 -0.318 0.000 2.044 143 K HA -0.181 4.139 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 1.769 57.970 56.287 -0.143 0.000 0.927 143 K CB -0.231 32.216 32.500 -0.090 0.000 0.713 143 K HN 0.226 nan 8.250 nan 0.000 0.443 144 I N 0.668 121.207 120.570 -0.053 0.000 2.113 144 I HA -0.329 3.842 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 -0.742 37.142 38.000 -0.193 0.000 1.044 144 I HN 0.366 nan 8.210 nan 0.000 0.402 145 T N 1.227 115.856 114.554 0.124 0.000 2.684 145 T HA -0.225 4.125 4.350 0.001 0.000 0.267 145 T C 1.946 176.801 174.700 0.259 0.000 1.036 145 T CA 1.444 63.743 62.100 0.333 0.000 1.148 145 T CB -0.458 68.777 68.868 0.611 0.000 0.863 145 T HN 0.426 nan 8.240 nan 0.000 0.436 146 R N 0.159 120.729 120.500 0.117 0.000 2.339 146 R HA 0.169 4.510 4.340 0.001 0.000 0.199 146 R C 2.319 178.637 176.300 0.031 0.000 1.018 146 R CA 0.769 56.922 56.100 0.087 0.000 1.036 146 R CB -0.307 30.014 30.300 0.036 0.000 0.899 146 R HN 0.322 nan 8.270 nan 0.000 0.473 147 R N 0.378 120.890 120.500 0.019 0.000 2.206 147 R HA 0.064 4.404 4.340 0.001 0.000 0.198 147 R C 1.434 177.529 176.300 -0.342 0.000 0.986 147 R CA 0.350 56.379 56.100 -0.118 0.000 1.029 147 R CB -0.569 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 0.724 120.480 119.950 -0.324 0.000 2.259 148 F HA 0.002 4.529 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 -0.283 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 4.177 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 1.517 63.596 62.100 -0.035 0.000 1.144 149 T CB -0.176 68.748 68.868 0.094 0.000 0.866 149 T HN 0.123 nan 8.240 nan 0.000 0.434 150 M N 1.236 120.774 119.600 -0.104 0.000 2.117 150 M HA -0.042 4.439 4.480 0.001 0.000 0.262 150 M C 2.298 178.504 176.300 -0.156 0.000 1.065 150 M CA 1.377 56.614 55.300 -0.106 0.000 1.114 150 M CB -0.999 31.538 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 -0.128 4.223 4.350 0.001 0.000 0.194 151 E C 2.267 178.717 176.600 -0.250 0.000 0.997 151 E CA 1.139 57.365 56.400 -0.289 0.000 0.801 151 E CB -0.624 28.813 29.700 -0.438 0.000 0.746 151 E HN 0.513 nan 8.360 nan 0.000 0.450 152 L N 0.559 121.586 121.223 -0.328 0.000 2.017 152 L HA -0.156 4.185 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 1.177 55.893 54.840 -0.206 0.000 0.745 152 L CB -0.723 41.168 42.059 -0.280 0.000 0.894 152 L HN 0.060 nan 8.230 nan 0.000 0.432 153 A N 0.458 123.275 122.820 -0.006 0.000 1.873 153 A HA -0.257 4.064 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 1.989 54.068 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 4.169 4.320 0.001 0.000 0.208 154 K C 0.797 177.404 176.600 0.012 0.000 1.047 154 K CA 1.369 57.647 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 -0.433 119.992 120.400 0.043 0.000 2.437 155 K HA 0.108 4.428 4.320 0.001 0.000 0.205 155 K C 0.628 177.348 176.600 0.199 0.000 1.026 155 K CA 0.360 56.715 56.287 0.114 0.000 1.153 155 K CB 0.819 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 1.429 110.289 108.800 0.101 0.000 2.179 156 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 156 G HA3 -0.277 3.684 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 -0.102 44.995 45.100 -0.005 0.000 0.736 156 G HN 0.321 nan 8.290 nan 0.000 0.513 157 F N -0.021 119.883 119.950 -0.076 0.000 2.660 157 F HA 0.587 5.115 4.527 0.001 0.000 0.297 157 F C 0.982 176.734 175.800 -0.079 0.000 1.132 157 F CA -0.144 57.810 58.000 -0.077 0.000 1.372 157 F CB 0.493 39.446 39.000 -0.080 0.000 1.003 157 F HN 0.282 nan 8.300 nan 0.000 0.524 158 I N -0.244 120.338 120.570 0.019 0.000 2.731 158 I HA 0.601 4.772 4.170 0.001 0.000 0.289 158 I C -0.895 175.159 176.117 -0.104 0.000 1.399 158 I CA -0.181 61.087 61.300 -0.054 0.000 1.048 158 I CB 1.455 39.431 38.000 -0.040 0.000 1.345 158 I HN 0.063 nan 8.210 nan 0.000 0.425 159 G N 5.593 114.233 108.800 -0.266 0.000 2.384 159 G HA2 0.256 4.217 3.960 0.001 0.000 0.300 159 G HA3 0.256 4.217 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 -0.548 44.350 45.100 -0.337 0.000 0.875 159 G HN 0.359 nan 8.290 nan 0.000 0.628 160 P HA -0.098 nan 4.420 nan 0.000 0.216 160 P C 1.836 179.099 177.300 -0.062 0.000 1.154 160 P CA 2.356 65.382 63.100 -0.123 0.000 0.865 160 P CB 0.294 31.968 31.700 -0.043 0.000 0.789 161 G N -1.744 107.036 108.800 -0.032 0.000 2.887 161 G HA2 0.050 4.011 3.960 0.001 0.000 0.211 161 G HA3 0.050 4.011 3.960 0.001 0.000 0.211 161 G C 1.249 176.132 174.900 -0.027 0.000 1.152 161 G CA 0.558 45.653 45.100 -0.007 0.000 0.769 161 G HN 0.340 nan 8.290 nan 0.000 0.541 162 V N -3.435 116.441 119.914 -0.064 0.000 2.911 162 V HA 0.387 4.508 4.120 0.001 0.000 0.237 162 V C -0.090 175.942 176.094 -0.104 0.000 1.156 162 V CA 0.603 62.855 62.300 -0.081 0.000 1.180 162 V CB 0.969 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 -0.128 120.190 120.400 -0.137 0.000 2.861 163 D HA 0.419 5.060 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 5.179 124.958 119.914 -0.225 0.000 2.293 164 V HA 0.408 4.529 4.120 0.001 0.000 0.275 164 V C -1.992 173.999 176.094 -0.172 0.000 1.021 164 V CA -1.435 60.727 62.300 -0.231 0.000 0.815 164 V CB 1.175 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 -0.300 176.967 177.300 -0.056 0.000 1.286 165 P CA 0.038 63.110 63.100 -0.046 0.000 0.777 165 P CB 0.712 32.418 31.700 0.009 0.000 1.184 166 A N -1.641 121.160 122.820 -0.033 0.000 2.515 166 A HA 0.613 4.933 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 50.895 52.037 -0.041 0.000 0.641 166 A CB 0.147 19.123 19.000 -0.040 0.000 1.306 166 A HN 0.204 nan 8.150 nan 0.000 0.441 167 P HA 0.546 nan 4.420 nan 0.000 0.273 167 P C -0.259 177.005 177.300 -0.060 0.000 1.250 167 P CA -0.001 63.051 63.100 -0.081 0.000 0.793 167 P CB 0.633 32.283 31.700 -0.084 0.000 1.011 168 N N -1.664 116.994 118.700 -0.071 0.000 3.427 168 N HA 0.231 4.972 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 52.366 53.050 -0.033 0.000 0.870 168 N CB 0.296 38.778 38.487 -0.009 0.000 1.763 168 N HN 0.139 nan 8.380 nan 0.000 0.502 169 M N 1.650 121.252 119.600 0.003 0.000 2.487 169 M HA -0.080 4.401 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 1.186 56.497 55.300 0.018 0.000 0.988 169 M CB -0.730 31.904 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 4.344 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 -0.797 62.448 63.200 0.075 0.000 1.559 170 S HN 0.974 nan 8.310 nan 0.000 0.658 171 T N -1.674 112.773 114.554 -0.177 0.000 2.905 171 T HA 0.883 5.234 4.350 0.001 0.000 0.283 171 T C 0.421 175.016 174.700 -0.175 0.000 1.031 171 T CA 0.176 62.113 62.100 -0.272 0.000 1.002 171 T CB 1.927 70.505 68.868 -0.484 0.000 1.200 171 T HN 1.205 nan 8.240 nan 0.000 0.560 172 G N -0.751 107.938 108.800 -0.186 0.000 2.435 172 G HA2 0.324 4.285 3.960 0.001 0.000 0.296 172 G HA3 0.324 4.285 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 4.061 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 58.377 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 0.085 120.381 120.500 -0.341 0.000 2.070 174 R HA -0.167 4.174 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 1.909 57.635 56.100 -0.622 0.000 0.945 174 R CB -0.119 29.809 30.300 -0.620 0.000 0.845 174 R HN 0.209 nan 8.270 nan 0.000 0.430 175 E N 0.391 120.179 120.200 -0.686 0.000 2.150 175 E HA -0.184 4.167 4.350 0.001 0.000 0.193 175 E C 1.985 178.507 176.600 -0.130 0.000 0.985 175 E CA 0.801 56.983 56.400 -0.363 0.000 0.814 175 E CB -0.282 29.399 29.700 -0.033 0.000 0.752 175 E HN 0.374 nan 8.360 nan 0.000 0.466 176 M N 1.142 120.647 119.600 -0.158 0.000 2.279 176 M HA -0.051 4.430 4.480 0.001 0.000 0.264 176 M C 2.320 178.598 176.300 -0.036 0.000 1.062 176 M CA 1.001 56.263 55.300 -0.063 0.000 1.099 176 M CB -1.138 31.416 32.600 -0.075 0.000 1.394 176 M HN 0.072 nan 8.290 nan 0.000 0.426 177 S N -0.602 115.018 115.700 -0.132 0.000 2.371 177 S HA -0.104 4.367 4.470 0.001 0.000 0.224 177 S C 1.668 176.322 174.600 0.090 0.000 1.029 177 S CA 0.683 58.848 58.200 -0.058 0.000 0.978 177 S CB -0.114 62.996 63.200 -0.149 0.000 0.833 177 S HN 0.497 nan 8.310 nan 0.000 0.466 178 W N 1.891 123.233 121.300 0.070 0.000 2.338 178 W HA -0.015 4.645 4.660 -0.000 0.000 0.304 178 W C 2.126 178.698 176.519 0.090 0.000 1.212 178 W CA 0.191 57.584 57.345 0.080 0.000 1.264 178 W CB -1.334 28.180 29.460 0.091 0.000 1.142 178 W HN 0.354 nan 8.180 nan 0.000 0.512 179 I N 0.250 121.007 120.570 0.312 0.000 2.142 179 I HA -0.304 3.867 4.170 0.001 0.000 0.240 179 I C 2.581 178.809 176.117 0.185 0.000 1.078 179 I CA 1.718 63.153 61.300 0.225 0.000 1.343 179 I CB -1.181 36.917 38.000 0.164 0.000 1.046 179 I HN -0.156 nan 8.210 nan 0.000 0.405 180 A N 0.463 123.374 122.820 0.152 0.000 1.908 180 A HA -0.308 4.013 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 2.413 54.537 52.037 0.145 0.000 0.627 180 A CB -0.716 18.382 19.000 0.162 0.000 0.818 180 A HN 0.483 nan 8.150 nan 0.000 0.445 181 D N -1.452 119.058 120.400 0.184 0.000 2.269 181 D HA -0.055 4.586 4.640 0.001 0.000 0.208 181 D C 1.797 178.172 176.300 0.124 0.000 0.963 181 D CA 1.621 55.720 54.000 0.165 0.000 0.864 181 D CB -0.081 40.832 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 4.257 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 -0.455 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 1.340 59.423 58.100 -0.028 0.000 1.104 183 Y CB -0.869 37.568 38.460 -0.038 0.000 0.983 183 Y HN 0.156 nan 8.280 nan 0.000 0.483 184 A N -0.793 122.041 122.820 0.023 0.000 1.986 184 A HA -0.230 4.091 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 2.280 54.248 52.037 -0.116 0.000 0.640 184 A CB -1.121 17.676 19.000 -0.338 0.000 0.811 184 A HN 0.536 nan 8.150 nan 0.000 0.451 185 S N -1.252 114.424 115.700 -0.041 0.000 2.436 185 S HA -0.043 4.428 4.470 0.001 0.000 0.228 185 S C 1.821 176.379 174.600 -0.069 0.000 1.014 185 S CA 1.444 59.632 58.200 -0.020 0.000 0.950 185 S CB -0.244 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 4.600 4.350 0.001 0.000 0.180 186 T C 1.540 176.136 174.700 -0.173 0.000 0.750 186 T CA -0.048 61.976 62.100 -0.127 0.000 1.687 186 T CB -0.925 67.871 68.868 -0.120 0.000 2.488 186 T HN 0.054 nan 8.240 nan 0.000 0.417 187 I N 2.454 122.851 120.570 -0.289 0.000 2.236 187 I HA 0.025 4.195 4.170 0.001 0.000 0.249 187 I C 2.512 178.412 176.117 -0.360 0.000 1.102 187 I CA 1.822 62.923 61.300 -0.331 0.000 1.365 187 I CB -0.920 36.798 38.000 -0.471 0.000 1.051 187 I HN 0.687 nan 8.210 nan 0.000 0.420 188 G N -1.386 107.080 108.800 -0.556 0.000 3.284 188 G HA2 -0.073 3.888 3.960 0.001 0.000 0.236 188 G HA3 -0.073 3.888 3.960 0.001 0.000 0.236 188 G C 1.348 176.173 174.900 -0.124 0.000 1.158 188 G CA -0.140 44.783 45.100 -0.295 0.000 0.774 188 G HN 0.489 nan 8.290 nan 0.000 0.545 189 H N -0.391 118.559 119.070 -0.199 0.000 2.496 189 H HA -0.157 4.400 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 1.298 57.161 56.048 -0.309 0.000 1.263 189 H CB 0.280 29.826 29.762 -0.360 0.000 1.369 189 H HN 0.549 nan 8.280 nan 0.000 0.541 190 Y N -0.448 119.747 120.300 -0.175 0.000 2.445 190 Y HA 0.116 4.667 4.550 0.002 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 1.620 122.049 120.400 0.048 0.000 2.343 191 D HA -0.012 4.629 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 54.340 54.000 0.079 0.000 0.875 191 D CB 0.887 41.756 40.800 0.114 0.000 1.136 191 D HN 0.358 nan 8.370 nan 0.000 0.469 192 I N 3.535 124.156 120.570 0.086 0.000 2.916 192 I HA -0.171 4.000 4.170 0.001 0.000 0.267 192 I C 0.365 176.625 176.117 0.239 0.000 1.263 192 I CA 0.727 62.097 61.300 0.116 0.000 1.471 192 I CB 0.155 38.190 38.000 0.059 0.000 1.089 192 I HN 0.234 nan 8.210 nan 0.000 0.468 193 N N 0.664 119.467 118.700 0.172 0.000 2.235 193 N HA 0.229 4.970 4.740 0.001 0.000 0.231 193 N C 1.382 176.956 175.510 0.106 0.000 1.177 193 N CA 0.605 53.740 53.050 0.143 0.000 0.874 193 N CB 0.850 39.399 38.487 0.103 0.000 1.097 193 N HN 0.273 nan 8.380 nan 0.000 0.518 194 A N 0.207 123.095 122.820 0.114 0.000 1.986 194 A HA -0.190 4.131 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 53.522 52.037 0.111 0.000 0.640 194 A CB -0.638 18.373 19.000 0.019 0.000 0.811 194 A HN 0.355 nan 8.150 nan 0.000 0.451 195 H N -1.324 117.799 119.070 0.088 0.000 2.551 195 H HA 0.363 4.919 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 0.608 56.680 56.048 0.040 0.000 1.163 195 H CB 0.154 29.935 29.762 0.032 0.000 1.381 195 H HN 0.506 nan 8.280 nan 0.000 0.581 196 A N 0.451 123.295 122.820 0.040 0.000 2.370 196 A HA 0.056 4.377 4.320 0.001 0.000 0.238 196 A C 1.762 179.296 177.584 -0.082 0.000 1.289 196 A CA 0.250 52.280 52.037 -0.010 0.000 0.885 196 A CB -1.001 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 -2.330 116.877 119.300 -0.154 0.000 2.626 197 C HA 0.557 5.018 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 -0.106 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 0.392 nan 8.230 nan 0.000 0.578 198 V N 0.744 120.579 119.914 -0.132 0.000 3.098 198 V HA 0.626 4.747 4.120 0.001 0.000 0.294 198 V C -0.344 175.720 176.094 -0.049 0.000 1.351 198 V CA 0.631 62.877 62.300 -0.089 0.000 0.999 198 V CB 2.381 34.171 31.823 -0.055 0.000 1.104 198 V HN 0.598 nan 8.190 nan 0.000 0.438 199 T N 0.979 115.505 114.554 -0.047 0.000 2.938 199 T HA 0.765 5.116 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 62.118 62.100 -0.025 0.000 1.005 199 T CB 1.512 70.373 68.868 -0.013 0.000 1.157 199 T HN 2.542 nan 8.240 nan 0.000 0.550 200 G N 0.559 109.343 108.800 -0.027 0.000 2.136 200 G HA2 -0.206 3.754 3.960 0.001 0.000 0.242 200 G HA3 -0.206 3.754 3.960 0.001 0.000 0.242 200 G C -0.077 174.792 174.900 -0.052 0.000 0.989 200 G CA 0.125 45.198 45.100 -0.045 0.000 0.682 200 G HN 0.892 nan 8.290 nan 0.000 0.522 201 K N 0.723 121.103 120.400 -0.034 0.000 2.237 201 K HA 0.373 4.694 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 -1.656 54.611 56.287 -0.033 0.000 0.949 201 K CB 0.626 33.125 32.500 -0.001 0.000 0.976 201 K HN 0.031 nan 8.250 nan 0.000 0.472 202 P HA -0.076 nan 4.420 nan 0.000 0.268 202 P C 0.890 178.168 177.300 -0.037 0.000 1.208 202 P CA -0.084 62.983 63.100 -0.055 0.000 0.777 202 P CB 0.379 32.044 31.700 -0.059 0.000 0.875 203 I N 1.652 122.201 120.570 -0.034 0.000 2.194 203 I HA -0.238 3.933 4.170 0.001 0.000 0.246 203 I C 2.051 178.158 176.117 -0.017 0.000 1.093 203 I CA 2.364 63.653 61.300 -0.019 0.000 1.355 203 I CB -1.810 36.183 38.000 -0.011 0.000 1.046 203 I HN 0.403 nan 8.210 nan 0.000 0.413 204 S N 0.108 115.795 115.700 -0.020 0.000 2.474 204 S HA -0.159 4.312 4.470 0.001 0.000 0.235 204 S C 1.382 175.960 174.600 -0.036 0.000 0.997 204 S CA 0.710 58.898 58.200 -0.021 0.000 0.949 204 S CB -0.305 62.885 63.200 -0.016 0.000 0.766 204 S HN 0.594 nan 8.310 nan 0.000 0.517 205 Q N -0.024 119.752 119.800 -0.040 0.000 2.182 205 Q HA 0.492 4.833 4.340 0.001 0.000 0.305 205 Q C 0.804 176.765 176.000 -0.065 0.000 0.880 205 Q CA 0.182 55.949 55.803 -0.061 0.000 1.131 205 Q CB 0.865 29.589 28.738 -0.024 0.000 1.237 205 Q HN 0.601 nan 8.270 nan 0.000 0.447 206 G N -0.796 107.968 108.800 -0.060 0.000 2.238 206 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 206 G HA3 -0.228 3.733 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 0.579 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 4.384 3.960 0.001 0.000 0.236 207 G HA3 0.423 4.384 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 0.496 45.593 45.100 -0.005 0.000 0.844 207 G HN 1.058 nan 8.290 nan 0.000 0.588 208 I N -0.389 120.196 120.570 0.025 0.000 2.648 208 I HA 0.348 4.519 4.170 0.001 0.000 0.304 208 I C 0.388 176.539 176.117 0.056 0.000 1.009 208 I CA -1.196 60.139 61.300 0.059 0.000 1.114 208 I CB 1.675 39.729 38.000 0.090 0.000 1.293 208 I HN 0.720 nan 8.210 nan 0.000 0.449 209 H N 5.910 124.982 119.070 0.003 0.000 3.125 209 H HA 0.199 4.756 4.556 0.002 0.000 0.310 209 H C 0.914 176.246 175.328 0.006 0.000 0.980 209 H CA 1.336 57.379 56.048 -0.009 0.000 1.422 209 H CB 0.366 30.099 29.762 -0.048 0.000 1.432 209 H HN 0.846 nan 8.280 nan 0.000 0.577 210 G N 4.676 113.172 108.800 -0.506 0.000 2.198 210 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 210 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 210 G C 1.400 176.272 174.900 -0.046 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 0.183 4.524 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 0.939 57.014 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 3.913 4.170 0.001 0.000 0.240 212 I C 2.093 177.994 176.117 -0.360 0.000 1.078 212 I CA 1.786 62.972 61.300 -0.191 0.000 1.343 212 I CB -0.817 37.078 38.000 -0.174 0.000 1.046 212 I HN 0.130 nan 8.210 nan 0.000 0.405 213 S N 1.465 116.850 115.700 -0.526 0.000 2.515 213 S HA 0.070 4.540 4.470 0.001 0.000 0.231 213 S C 2.161 176.647 174.600 -0.189 0.000 0.987 213 S CA 0.551 58.253 58.200 -0.830 0.000 0.936 213 S CB -0.358 62.539 63.200 -0.506 0.000 0.766 213 S HN 0.417 nan 8.310 nan 0.000 0.528 214 A N 2.169 124.940 122.820 -0.082 0.000 1.958 214 A HA -0.152 4.169 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 2.335 54.385 52.037 0.021 0.000 0.642 214 A CB -1.672 17.335 19.000 0.012 0.000 0.816 214 A HN 0.546 nan 8.150 nan 0.000 0.453 215 T N -0.741 113.816 114.554 0.006 0.000 2.904 215 T HA 0.067 4.417 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 0.021 0.000 1.137 215 T CB -0.425 68.446 68.868 0.004 0.000 0.879 215 T HN 0.606 nan 8.240 nan 0.000 0.467 216 G N 1.340 110.213 108.800 0.122 0.000 2.421 216 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 216 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 216 G C 1.586 176.665 174.900 0.297 0.000 1.171 216 G CA 0.490 45.719 45.100 0.215 0.000 0.775 216 G HN 0.367 nan 8.290 nan 0.000 0.543 217 R N 0.064 120.752 120.500 0.312 0.000 2.117 217 R HA -0.083 4.258 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 1.463 57.578 56.100 0.025 0.000 0.968 217 R CB -0.495 29.754 30.300 -0.085 0.000 0.863 217 R HN 0.371 nan 8.270 nan 0.000 0.444 218 G N -0.836 108.044 108.800 0.133 0.000 2.421 218 G HA2 -0.144 3.817 3.960 0.001 0.000 0.217 218 G HA3 -0.144 3.817 3.960 0.001 0.000 0.217 218 G C 1.334 176.237 174.900 0.006 0.000 1.143 218 G CA 0.348 45.499 45.100 0.086 0.000 0.784 218 G HN 0.188 nan 8.290 nan 0.000 0.541 219 V N 0.467 120.394 119.914 0.022 0.000 2.358 219 V HA -0.096 4.024 4.120 0.001 0.000 0.246 219 V C 2.288 178.382 176.094 -0.001 0.000 1.047 219 V CA 1.780 64.073 62.300 -0.012 0.000 1.035 219 V CB -0.525 31.307 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 -0.121 0.000 2.069 220 F HA -0.227 4.301 4.527 0.002 0.000 0.298 220 F C 2.319 178.023 175.800 -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 37.950 39.000 -0.411 0.000 0.978 220 F HN 0.297 nan 8.300 nan 0.000 0.474 221 H N -0.732 118.114 119.070 -0.373 0.000 2.319 221 H HA -0.046 4.510 4.556 0.001 0.000 0.299 221 H C 2.521 177.723 175.328 -0.209 0.000 1.092 221 H CA 1.360 57.169 56.048 -0.399 0.000 1.302 221 H CB -0.869 28.807 29.762 -0.143 0.000 1.373 221 H HN 0.447 nan 8.280 nan 0.000 0.497 222 G N 0.204 109.013 108.800 0.014 0.000 2.432 222 G HA2 -0.203 3.757 3.960 0.001 0.000 0.219 222 G HA3 -0.203 3.757 3.960 0.001 0.000 0.219 222 G C 1.611 176.643 174.900 0.219 0.000 1.135 222 G CA 0.961 46.145 45.100 0.140 0.000 0.767 222 G HN 0.317 nan 8.290 nan 0.000 0.550 223 I N 0.260 120.860 120.570 0.051 0.000 2.233 223 I HA -0.077 4.093 4.170 0.001 0.000 0.243 223 I C 2.602 178.755 176.117 0.060 0.000 1.093 223 I CA 1.274 62.628 61.300 0.089 0.000 1.380 223 I CB -0.227 37.839 38.000 0.110 0.000 1.067 223 I HN 0.277 nan 8.210 nan 0.000 0.413 224 E N 1.385 121.535 120.200 -0.084 0.000 2.171 224 E HA -0.262 4.089 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 1.272 57.541 56.400 -0.217 0.000 0.810 224 E CB -0.038 29.404 29.700 -0.429 0.000 0.738 224 E HN 0.454 nan 8.360 nan 0.000 0.467 225 N N -0.984 117.692 118.700 -0.040 0.000 2.459 225 N HA -0.091 4.650 4.740 0.001 0.000 0.181 225 N C 0.845 176.193 175.510 -0.271 0.000 1.046 225 N CA 0.865 53.842 53.050 -0.120 0.000 0.904 225 N CB 0.089 38.532 38.487 -0.074 0.000 0.964 225 N HN 0.234 nan 8.380 nan 0.000 0.444 226 F N -0.104 119.781 119.950 -0.107 0.000 2.637 226 F HA 0.309 4.836 4.527 0.001 0.000 0.284 226 F C 1.986 177.729 175.800 -0.094 0.000 1.105 226 F CA -0.355 57.575 58.000 -0.116 0.000 1.356 226 F CB 0.040 38.935 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 4.010 4.170 0.001 0.000 0.263 227 I C 0.933 176.959 176.117 -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 -0.271 119.840 120.200 -0.148 0.000 2.501 228 E HA 0.030 4.381 4.350 0.001 0.000 0.200 228 E C 1.191 177.749 176.600 -0.070 0.000 1.016 228 E CA -0.236 56.091 56.400 -0.123 0.000 0.921 228 E CB 0.189 29.807 29.700 -0.137 0.000 1.034 228 E HN 0.406 nan 8.360 nan 0.000 0.468 229 N N 1.368 120.047 118.700 -0.035 0.000 2.182 229 N HA -0.044 4.697 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 1.193 54.237 53.050 -0.009 0.000 0.850 229 N CB 0.228 38.754 38.487 0.064 0.000 1.010 229 N HN 0.082 nan 8.380 nan 0.000 0.432 230 A N 0.368 123.208 122.820 0.034 0.000 1.799 230 A HA -0.067 4.254 4.320 0.001 0.000 0.229 230 A C 0.709 178.278 177.584 -0.025 0.000 1.331 230 A CA 1.150 53.193 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 0.644 nan 8.150 nan 0.000 0.240 231 S N 0.452 116.127 115.700 -0.041 0.000 5.633 231 S HA -0.034 4.437 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 -0.731 62.327 63.200 -0.237 0.000 1.491 231 S HN 1.321 nan 8.310 nan 0.000 0.443 232 Y N 2.102 122.412 120.300 0.016 0.000 2.201 232 Y HA 0.349 4.900 4.550 0.002 0.000 0.292 232 Y C 2.780 178.700 175.900 0.034 0.000 1.119 232 Y CA 1.644 59.773 58.100 0.049 0.000 1.127 232 Y CB -0.279 38.255 38.460 0.124 0.000 1.019 232 Y HN 0.251 nan 8.280 nan 0.000 0.514 233 M N -0.204 119.507 119.600 0.185 0.000 2.149 233 M HA -0.228 4.253 4.480 0.001 0.000 0.261 233 M C 2.149 178.483 176.300 0.058 0.000 1.064 233 M CA 1.511 56.871 55.300 0.099 0.000 1.102 233 M CB -1.342 31.293 32.600 0.059 0.000 1.369 233 M HN 0.178 nan 8.290 nan 0.000 0.408 234 S N 0.837 116.558 115.700 0.034 0.000 2.359 234 S HA -0.099 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 1.290 59.497 58.200 0.012 0.000 1.018 234 S CB -0.466 62.726 63.200 -0.014 0.000 0.876 234 S HN 0.477 nan 8.310 nan 0.000 0.448 235 I N 1.442 122.026 120.570 0.022 0.000 2.286 235 I HA -0.133 4.038 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 1.100 62.418 61.300 0.029 0.000 1.392 235 I CB -0.422 37.602 38.000 0.040 0.000 1.065 235 I HN 0.211 nan 8.210 nan 0.000 0.418 236 L N 1.031 122.289 121.223 0.058 0.000 2.650 236 L HA 0.091 4.432 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 55.228 54.840 0.052 0.000 0.887 236 L CB -0.839 41.256 42.059 0.059 0.000 1.021 236 L HN 0.525 nan 8.230 nan 0.000 0.441 237 G N 0.791 109.612 108.800 0.035 0.000 2.283 237 G HA2 -0.317 3.644 3.960 0.001 0.000 0.280 237 G HA3 -0.317 3.644 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 -0.072 119.548 119.600 0.033 0.000 2.724 238 M HA 0.559 5.040 4.480 0.001 0.000 0.310 238 M C 0.548 176.864 176.300 0.026 0.000 1.217 238 M CA -0.492 54.828 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 0.299 nan 8.290 nan 0.000 0.479 239 T N -0.883 113.686 114.554 0.024 0.000 2.799 239 T HA 0.539 4.890 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 -1.854 60.255 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 0.352 nan 4.420 nan 0.000 0.271 240 P C 0.916 178.172 177.300 -0.075 0.000 1.228 240 P CA 1.206 64.278 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 -1.020 107.676 108.800 -0.174 0.000 2.860 241 G HA2 -0.238 3.723 3.960 0.001 0.000 0.553 241 G HA3 -0.238 3.723 3.960 0.001 0.000 0.553 241 G C -0.052 174.707 174.900 -0.235 0.000 1.439 241 G CA -0.471 44.490 45.100 -0.233 0.000 0.879 241 G HN 0.276 nan 8.290 nan 0.000 0.545 242 F N 1.385 121.411 119.950 0.126 0.000 2.103 242 F HA 0.374 4.902 4.527 0.002 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 0.971 109.976 108.800 0.341 0.000 3.412 243 G HA2 -0.480 3.481 3.960 0.001 0.000 0.385 243 G HA3 -0.480 3.481 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 1.413 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 1.639 122.116 120.400 0.130 0.000 2.348 244 D HA 0.088 4.729 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 -0.027 40.820 40.800 0.078 0.000 0.901 244 D HN 0.473 nan 8.370 nan 0.000 0.523 245 K N 0.042 120.553 120.400 0.185 0.000 2.267 245 K HA 0.442 4.762 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 0.036 nan 8.250 nan 0.000 0.431 246 T N -1.046 113.637 114.554 0.215 0.000 2.893 246 T HA 0.745 5.096 4.350 0.001 0.000 0.291 246 T C -0.614 174.238 174.700 0.253 0.000 1.028 246 T CA -0.883 61.315 62.100 0.163 0.000 0.995 246 T CB 0.568 69.474 68.868 0.064 0.000 1.051 246 T HN 0.510 nan 8.240 nan 0.000 0.470 247 F N -0.749 119.241 119.950 0.066 0.000 2.643 247 F HA 0.938 5.466 4.527 0.001 0.000 0.314 247 F C -0.989 174.831 175.800 0.034 0.000 1.096 247 F CA -1.717 56.315 58.000 0.053 0.000 0.953 247 F CB 1.267 40.302 39.000 0.057 0.000 1.345 247 F HN 0.895 nan 8.300 nan 0.000 0.468 248 A N 1.627 124.531 122.820 0.140 0.000 2.359 248 A HA 0.691 5.012 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 20.568 19.000 -0.029 0.000 1.211 248 A HN 1.391 nan 8.150 nan 0.000 0.439 249 V N 3.324 123.313 119.914 0.124 0.000 2.384 249 V HA 0.486 4.607 4.120 0.001 0.000 0.287 249 V C -0.053 176.095 176.094 0.090 0.000 1.020 249 V CA -0.417 61.974 62.300 0.150 0.000 0.850 249 V CB 1.337 33.297 31.823 0.229 0.000 0.987 249 V HN 0.984 nan 8.190 nan 0.000 0.436 250 Q N 5.718 125.566 119.800 0.079 0.000 2.307 250 Q HA 0.592 4.933 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 0.517 56.361 55.803 0.069 0.000 0.923 250 Q CB 0.853 29.626 28.738 0.059 0.000 1.196 250 Q HN 1.579 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 3.749 3.960 0.001 0.000 0.685 251 G HA3 -0.212 3.749 3.960 0.001 0.000 0.685 251 G C -0.981 174.033 174.900 0.191 0.000 1.136 251 G CA -0.570 44.605 45.100 0.125 0.000 1.011 251 G HN 0.628 nan 8.290 nan 0.000 0.471 252 F N 3.891 123.842 119.950 0.002 0.000 2.798 252 F HA 0.515 5.043 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 -0.310 57.676 58.000 -0.024 0.000 1.392 252 F CB -0.199 38.775 39.000 -0.043 0.000 0.966 252 F HN 0.670 nan 8.300 nan 0.000 0.509 253 G N 0.729 109.509 108.800 -0.034 0.000 2.546 253 G HA2 -0.085 3.876 3.960 0.001 0.000 0.239 253 G HA3 -0.085 3.876 3.960 0.001 0.000 0.239 253 G C 0.859 175.676 174.900 -0.137 0.000 1.476 253 G CA -0.051 44.992 45.100 -0.095 0.000 1.064 253 G HN 0.288 nan 8.290 nan 0.000 0.561 254 N N -1.350 117.315 118.700 -0.059 0.000 2.084 254 N HA -0.160 4.581 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 38.373 38.487 -0.003 0.000 1.012 254 N HN 0.308 nan 8.380 nan 0.000 0.423 255 V N -1.121 118.817 119.914 0.040 0.000 2.446 255 V HA 0.191 4.312 4.120 0.001 0.000 0.244 255 V C 1.968 178.095 176.094 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 1.064 109.885 108.800 0.035 0.000 2.545 256 G HA2 -0.327 3.633 3.960 0.001 0.000 0.217 256 G HA3 -0.327 3.633 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 1.589 46.729 45.100 0.067 0.000 0.787 256 G HN 0.619 nan 8.290 nan 0.000 0.571 257 L N 0.329 121.453 121.223 -0.164 0.000 2.051 257 L HA -0.166 4.175 4.340 0.001 0.000 0.214 257 L C 2.559 179.221 176.870 -0.347 0.000 1.076 257 L CA 2.544 57.158 54.840 -0.376 0.000 0.758 257 L CB -1.083 40.447 42.059 -0.881 0.000 0.890 257 L HN 0.428 nan 8.230 nan 0.000 0.433 258 H N -1.444 117.522 119.070 -0.173 0.000 2.462 258 H HA 0.030 4.587 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 1.202 57.106 56.048 -0.240 0.000 1.334 258 H CB 0.009 29.670 29.762 -0.169 0.000 1.404 258 H HN 0.369 nan 8.280 nan 0.000 0.544 259 S N 0.362 116.082 115.700 0.033 0.000 2.383 259 S HA -0.166 4.305 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 1.257 59.465 58.200 0.014 0.000 0.981 259 S CB -0.129 63.081 63.200 0.018 0.000 0.818 259 S HN 0.490 nan 8.310 nan 0.000 0.472 260 M N 1.274 120.891 119.600 0.028 0.000 2.254 260 M HA -0.022 4.458 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 -0.049 32.737 32.600 0.310 0.000 1.388 260 M HN 0.086 nan 8.290 nan 0.000 0.425 261 R N -0.590 119.830 120.500 -0.134 0.000 2.062 261 R HA -0.104 4.237 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 2.263 58.221 56.100 -0.237 0.000 0.948 261 R CB -0.663 29.350 30.300 -0.479 0.000 0.845 261 R HN 0.500 nan 8.270 nan 0.000 0.430 262 Y N 0.893 121.104 120.300 -0.149 0.000 2.114 262 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 262 Y C 2.387 177.996 175.900 -0.485 0.000 1.143 262 Y CA 0.824 58.687 58.100 -0.395 0.000 1.135 262 Y CB -0.240 37.869 38.460 -0.585 0.000 0.980 262 Y HN 0.012 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 4.032 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 1.612 56.201 54.840 -0.418 0.000 0.748 263 L CB -0.829 40.758 42.059 -0.787 0.000 0.891 263 L HN 0.451 nan 8.230 nan 0.000 0.431 264 H N 1.746 120.818 119.070 0.003 0.000 2.422 264 H HA -0.198 4.359 4.556 0.002 0.000 0.298 264 H C 2.197 177.573 175.328 0.080 0.000 1.098 264 H CA 1.929 58.052 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 0.008 4.349 4.340 0.001 0.000 0.199 265 R C 0.042 176.377 176.300 0.059 0.000 0.958 265 R CA 0.441 56.609 56.100 0.115 0.000 1.047 265 R CB -0.202 30.199 30.300 0.169 0.000 0.955 265 R HN 0.051 nan 8.270 nan 0.000 0.481 266 F N 0.735 120.604 119.950 -0.135 0.000 2.908 266 F HA 0.448 4.975 4.527 0.001 0.000 0.328 266 F C 1.288 177.110 175.800 0.037 0.000 1.211 266 F CA -0.051 57.932 58.000 -0.029 0.000 1.291 266 F CB 1.210 40.217 39.000 0.012 0.000 0.962 266 F HN 0.326 nan 8.300 nan 0.000 0.505 267 G N 0.895 109.737 108.800 0.070 0.000 4.933 267 G HA2 -0.219 3.742 3.960 0.001 0.000 0.285 267 G HA3 -0.219 3.742 3.960 0.001 0.000 0.285 267 G C 0.646 175.602 174.900 0.094 0.000 1.596 267 G CA -0.067 45.080 45.100 0.077 0.000 1.081 267 G HN 0.902 nan 8.290 nan 0.000 0.710 268 A N 1.649 124.595 122.820 0.209 0.000 2.355 268 A HA 0.315 4.636 4.320 0.001 0.000 0.309 268 A C 0.787 178.597 177.584 0.377 0.000 0.864 268 A CA 2.271 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 1.779 nan 8.150 nan 0.000 0.335 269 K N 2.430 122.985 120.400 0.259 0.000 2.130 269 K HA 0.539 4.860 4.320 0.001 0.000 0.268 269 K C -0.275 176.145 176.600 -0.301 0.000 0.983 269 K CA -0.758 55.587 56.287 0.097 0.000 0.893 269 K CB 1.381 33.889 32.500 0.015 0.000 1.066 269 K HN 0.484 nan 8.250 nan 0.000 0.450 270 C N 3.481 122.464 119.300 -0.528 0.000 2.499 270 C HA 0.210 4.671 4.460 0.001 0.000 0.386 270 C C 1.193 175.886 174.990 -0.495 0.000 1.293 270 C CA -0.458 57.921 59.018 -1.066 0.000 1.884 270 C CB -0.095 27.231 27.740 -0.689 0.000 2.509 270 C HN 0.827 nan 8.230 nan 0.000 0.566 271 V N 5.009 124.661 119.914 -0.436 0.000 3.661 271 V HA 0.426 4.546 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 1.134 63.318 62.300 -0.192 0.000 1.072 271 V CB 0.227 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 5.043 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 4.876 4.120 0.001 0.000 0.304 273 V C 0.487 176.535 176.094 -0.077 0.000 1.097 273 V CA 0.113 62.333 62.300 -0.134 0.000 0.906 273 V CB 1.830 33.460 31.823 -0.322 0.000 1.015 273 V HN 1.620 nan 8.190 nan 0.000 0.427 274 G N 2.829 111.622 108.800 -0.012 0.000 2.568 274 G HA2 0.883 4.844 3.960 0.001 0.000 0.313 274 G HA3 0.883 4.844 3.960 0.001 0.000 0.313 274 G C -1.055 173.886 174.900 0.068 0.000 1.227 274 G CA -0.328 44.788 45.100 0.026 0.000 0.979 274 G HN 0.619 nan 8.290 nan 0.000 0.486 275 E N -0.884 119.362 120.200 0.077 0.000 2.391 275 E HA 0.292 4.643 4.350 0.001 0.000 0.256 275 E C 0.970 177.620 176.600 0.083 0.000 0.975 275 E CA -0.727 55.731 56.400 0.096 0.000 0.881 275 E CB 1.256 31.024 29.700 0.114 0.000 1.728 275 E HN 0.291 nan 8.360 nan 0.000 0.446 276 S N 0.470 116.219 115.700 0.082 0.000 2.368 276 S HA -0.097 4.374 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 0.926 121.370 120.400 0.073 0.000 2.491 277 D HA 0.448 5.089 4.640 0.001 0.000 0.228 277 D C 0.453 176.797 176.300 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 41.364 40.800 0.066 0.000 0.989 277 D HN 0.420 nan 8.370 nan 0.000 0.494 278 G N -0.619 108.227 108.800 0.077 0.000 2.353 278 G HA2 0.104 4.065 3.960 0.001 0.000 0.308 278 G HA3 0.104 4.065 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 -0.953 114.819 115.700 0.121 0.000 2.747 279 S HA 0.869 5.339 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 4.885 4.170 0.001 0.000 0.306 280 I C -2.151 174.097 176.117 0.219 0.000 1.110 280 I CA -0.722 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 7.155 128.459 121.300 0.005 0.000 3.571 281 W HA 0.493 5.154 4.660 0.001 0.000 0.294 281 W C -2.290 174.225 176.519 -0.006 0.000 1.257 281 W CA -0.658 56.674 57.345 -0.022 0.000 1.206 281 W CB 1.109 30.605 29.460 0.060 0.000 1.325 281 W HN 0.432 nan 8.180 nan 0.000 0.546 282 N N 5.696 123.894 118.700 -0.836 0.000 3.127 282 N HA 0.283 5.024 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 -1.311 51.208 53.050 -0.885 0.000 0.924 282 N CB 2.085 40.330 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 -0.087 177.095 177.300 -0.198 0.000 1.146 283 P CA 0.940 63.857 63.100 -0.306 0.000 0.773 283 P CB 0.315 31.905 31.700 -0.183 0.000 0.772 284 D N -1.022 119.241 120.400 -0.229 0.000 2.328 284 D HA 0.273 4.914 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 0.566 54.482 54.000 -0.140 0.000 0.850 284 D CB -0.223 40.497 40.800 -0.134 0.000 0.922 284 D HN 0.036 nan 8.370 nan 0.000 0.516 285 G N 0.386 109.102 108.800 -0.141 0.000 2.719 285 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 285 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 285 G C -0.676 174.176 174.900 -0.079 0.000 1.201 285 G CA -0.867 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 0.954 121.475 120.570 -0.081 0.000 2.433 286 I HA 0.349 4.520 4.170 0.001 0.000 0.292 286 I C -0.353 175.718 176.117 -0.077 0.000 1.001 286 I CA -0.733 60.532 61.300 -0.059 0.000 1.119 286 I CB 2.054 39.960 38.000 -0.156 0.000 1.289 286 I HN 0.591 nan 8.210 nan 0.000 0.438 287 D N 8.015 128.385 120.400 -0.050 0.000 2.316 287 D HA 0.256 4.897 4.640 0.001 0.000 0.245 287 D C -1.781 174.360 176.300 -0.266 0.000 1.171 287 D CA -1.891 52.006 54.000 -0.171 0.000 0.856 287 D CB 1.614 42.393 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 1.012 178.227 177.300 -0.140 0.000 1.154 288 P CA 1.333 64.292 63.100 -0.235 0.000 0.865 288 P CB 0.248 31.774 31.700 -0.290 0.000 0.789 289 K N 0.462 120.773 120.400 -0.150 0.000 2.062 289 K HA -0.161 4.160 4.320 0.001 0.000 0.205 289 K C 2.033 178.612 176.600 -0.034 0.000 1.051 289 K CA 1.752 57.994 56.287 -0.075 0.000 0.941 289 K CB -0.746 31.722 32.500 -0.053 0.000 0.719 289 K HN 0.247 nan 8.250 nan 0.000 0.440 290 E N 0.308 120.494 120.200 -0.023 0.000 2.106 290 E HA -0.180 4.170 4.350 0.001 0.000 0.192 290 E C 2.152 178.734 176.600 -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 1.286 122.315 121.223 -0.323 0.000 1.994 291 L HA -0.195 4.146 4.340 0.001 0.000 0.208 291 L C 2.818 179.581 176.870 -0.178 0.000 1.071 291 L CA 2.140 56.538 54.840 -0.738 0.000 0.745 291 L CB -0.354 41.132 42.059 -0.955 0.000 0.892 291 L HN 0.330 nan 8.230 nan 0.000 0.431 292 E N -0.032 120.220 120.200 0.087 0.000 2.049 292 E HA -0.313 4.037 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 2.028 58.555 56.400 0.211 0.000 0.809 292 E CB -0.054 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 -0.250 120.178 120.400 0.048 0.000 2.190 293 D HA -0.183 4.457 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 1.619 121.505 119.950 -0.108 0.000 2.128 294 F HA -0.143 4.386 4.527 0.003 0.000 0.295 294 F C 2.240 177.912 175.800 -0.213 0.000 1.100 294 F CA 1.289 59.153 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 0.797 121.308 120.400 0.185 0.000 2.009 295 K HA -0.184 4.136 4.320 0.001 0.000 0.210 295 K C 2.036 178.653 176.600 0.027 0.000 1.049 295 K CA 1.832 58.217 56.287 0.163 0.000 0.929 295 K CB -1.076 31.611 32.500 0.311 0.000 0.714 295 K HN 0.360 nan 8.250 nan 0.000 0.440 296 L N 0.684 121.917 121.223 0.017 0.000 2.349 296 L HA -0.158 4.183 4.340 0.001 0.000 0.220 296 L C 1.817 178.672 176.870 -0.025 0.000 1.130 296 L CA 1.981 56.816 54.840 -0.009 0.000 0.791 296 L CB -0.468 41.584 42.059 -0.012 0.000 0.918 296 L HN 0.545 nan 8.230 nan 0.000 0.444 297 Q N -2.149 117.599 119.800 -0.086 0.000 2.378 297 Q HA -0.021 4.319 4.340 0.001 0.000 0.229 297 Q C 1.146 177.253 176.000 0.178 0.000 0.882 297 Q CA 0.672 56.463 55.803 -0.019 0.000 0.936 297 Q CB 0.322 29.001 28.738 -0.098 0.000 1.092 297 Q HN 0.442 nan 8.270 nan 0.000 0.535 298 H N -1.629 117.260 119.070 -0.301 0.000 2.893 298 H HA 0.440 4.997 4.556 0.001 0.000 0.270 298 H C 0.807 176.059 175.328 -0.128 0.000 1.095 298 H CA 0.128 55.998 56.048 -0.298 0.000 1.186 298 H CB 0.995 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 0.995 109.825 108.800 0.050 0.000 2.179 299 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 299 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 299 G C 0.396 175.359 174.900 0.105 0.000 1.010 299 G CA 1.108 46.248 45.100 0.066 0.000 0.736 299 G HN 0.702 nan 8.290 nan 0.000 0.513 300 T N -1.934 112.709 114.554 0.149 0.000 2.775 300 T HA 0.504 4.855 4.350 0.001 0.000 0.320 300 T C 1.181 176.092 174.700 0.352 0.000 1.597 300 T CA 0.079 62.307 62.100 0.213 0.000 1.022 300 T CB 0.820 69.808 68.868 0.201 0.000 1.485 300 T HN 0.949 nan 8.240 nan 0.000 0.494 301 I N 0.425 121.157 120.570 0.270 0.000 3.708 301 I HA 0.489 4.660 4.170 0.001 0.000 0.302 301 I C 0.431 176.650 176.117 0.171 0.000 1.255 301 I CA -0.152 61.253 61.300 0.176 0.000 1.362 301 I CB 0.057 38.013 38.000 -0.073 0.000 1.100 301 I HN 0.344 nan 8.210 nan 0.000 0.434 302 L N 4.090 125.438 121.223 0.208 0.000 2.562 302 L HA 0.201 4.542 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 1.177 56.124 54.840 0.178 0.000 0.917 302 L CB 0.016 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 3.300 112.189 108.800 0.149 0.000 2.148 303 G HA2 -0.283 3.678 3.960 0.001 0.000 0.203 303 G HA3 -0.283 3.678 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 0.491 nan 8.290 nan 0.000 0.518 304 F N 3.934 123.530 119.950 -0.589 0.000 2.571 304 F HA 0.468 4.996 4.527 0.001 0.000 0.384 304 F C -1.119 174.404 175.800 -0.461 0.000 1.058 304 F CA -2.221 55.147 58.000 -1.052 0.000 1.200 304 F CB 0.755 39.272 39.000 -0.804 0.000 1.077 304 F HN 0.012 nan 8.300 nan 0.000 0.558 305 P HA 0.068 nan 4.420 nan 0.000 0.232 305 P C -0.649 176.187 177.300 -0.773 0.000 1.738 305 P CA 0.246 63.030 63.100 -0.527 0.000 0.948 305 P CB 0.152 31.674 31.700 -0.297 0.000 1.943 306 K N -0.048 119.823 120.400 -0.881 0.000 2.664 306 K HA 0.470 4.791 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 55.878 56.287 -0.728 0.000 1.140 306 K CB 0.508 32.314 32.500 -1.157 0.000 1.054 306 K HN 0.221 nan 8.250 nan 0.000 0.463 307 A N 0.858 123.537 122.820 -0.234 0.000 2.530 307 A HA 0.457 4.778 4.320 0.001 0.000 0.297 307 A C -1.440 176.139 177.584 -0.010 0.000 1.059 307 A CA -0.890 51.091 52.037 -0.093 0.000 0.782 307 A CB 0.787 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 1.806 122.228 120.400 0.035 0.000 2.448 308 K HA 0.214 4.535 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 0.273 56.652 56.287 0.153 0.000 0.995 308 K CB 0.493 33.158 32.500 0.274 0.000 0.917 308 K HN 0.589 nan 8.250 nan 0.000 0.481 309 I N 4.965 125.634 120.570 0.165 0.000 2.755 309 I HA -0.117 4.054 4.170 0.001 0.000 0.303 309 I C 0.319 176.559 176.117 0.206 0.000 1.168 309 I CA 0.041 61.440 61.300 0.166 0.000 1.588 309 I CB -0.801 37.262 38.000 0.104 0.000 1.509 309 I HN 0.526 nan 8.210 nan 0.000 0.734 310 Y N 6.639 127.029 120.300 0.149 0.000 2.550 310 Y HA 0.052 4.603 4.550 0.001 0.000 0.343 310 Y C 0.223 176.123 175.900 0.001 0.000 1.245 310 Y CA 0.232 58.364 58.100 0.054 0.000 1.462 310 Y CB 0.591 39.062 38.460 0.018 0.000 1.340 310 Y HN 0.465 nan 8.280 nan 0.000 0.604 311 E N 2.513 122.505 120.200 -0.347 0.000 2.565 311 E HA 0.408 4.759 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 0.407 56.713 56.400 -0.157 0.000 0.773 311 E CB 0.703 30.360 29.700 -0.072 0.000 1.513 311 E HN 0.767 nan 8.360 nan 0.000 0.384 312 G N 2.161 110.821 108.800 -0.232 0.000 5.181 312 G HA2 0.302 4.263 3.960 0.001 0.000 0.208 312 G HA3 0.302 4.263 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 4.261 4.470 0.001 0.000 0.767 313 S C 0.961 175.659 174.600 0.163 0.000 0.744 313 S CA 0.528 58.837 58.200 0.181 0.000 1.466 313 S CB -1.603 61.655 63.200 0.098 0.000 1.035 313 S HN 1.549 nan 8.310 nan 0.000 0.730 314 I N 4.837 125.436 120.570 0.047 0.000 2.423 314 I HA -0.130 4.041 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 1.857 63.074 61.300 -0.139 0.000 1.421 314 I CB -0.119 37.830 38.000 -0.086 0.000 1.079 314 I HN 0.835 nan 8.210 nan 0.000 0.431 315 L N 0.018 121.246 121.223 0.008 0.000 2.265 315 L HA -0.156 4.185 4.340 0.001 0.000 0.215 315 L C 1.565 178.458 176.870 0.039 0.000 1.117 315 L CA 1.172 56.032 54.840 0.034 0.000 0.782 315 L CB -0.456 41.640 42.059 0.062 0.000 0.914 315 L HN 0.311 nan 8.230 nan 0.000 0.441 316 E N -1.130 119.091 120.200 0.034 0.000 2.501 316 E HA 0.095 4.446 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 0.933 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 1.763 121.627 119.914 -0.083 0.000 3.237 317 V HA -0.070 4.051 4.120 0.001 0.000 0.305 317 V C -0.053 176.010 176.094 -0.053 0.000 1.096 317 V CA 0.316 62.510 62.300 -0.177 0.000 1.130 317 V CB 1.198 32.792 31.823 -0.381 0.000 1.048 317 V HN 0.233 nan 8.190 nan 0.000 0.484 318 D N 2.990 123.376 120.400 -0.024 0.000 2.274 318 D HA 0.561 5.202 4.640 0.001 0.000 0.239 318 D C -0.497 175.836 176.300 0.056 0.000 1.104 318 D CA -0.212 53.809 54.000 0.034 0.000 0.840 318 D CB 0.639 41.473 40.800 0.058 0.000 1.100 318 D HN 0.880 nan 8.370 nan 0.000 0.477 319 C N 1.991 121.324 119.300 0.056 0.000 3.259 319 C HA 0.434 4.894 4.460 0.001 0.000 0.344 319 C C 0.545 175.584 174.990 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 0.535 121.002 120.400 0.112 0.000 2.149 320 D HA 0.161 4.802 4.640 0.001 0.000 0.206 320 D C 0.331 176.693 176.300 0.103 0.000 0.967 320 D CA 1.563 55.628 54.000 0.108 0.000 0.848 320 D CB 0.217 41.098 40.800 0.136 0.000 0.998 320 D HN 0.626 nan 8.370 nan 0.000 0.474 321 I N 1.206 121.868 120.570 0.154 0.000 2.433 321 I HA 0.234 4.405 4.170 0.001 0.000 0.292 321 I C -0.836 175.367 176.117 0.143 0.000 1.001 321 I CA -0.950 60.431 61.300 0.134 0.000 1.119 321 I CB 2.507 40.608 38.000 0.168 0.000 1.289 321 I HN -0.195 nan 8.210 nan 0.000 0.438 322 L N 7.948 129.210 121.223 0.065 0.000 2.305 322 L HA 0.577 4.918 4.340 0.001 0.000 0.284 322 L C -0.808 176.089 176.870 0.046 0.000 1.013 322 L CA -0.037 54.839 54.840 0.059 0.000 0.819 322 L CB 1.030 43.095 42.059 0.011 0.000 1.227 322 L HN 0.452 nan 8.230 nan 0.000 0.417 323 I N 7.436 128.058 120.570 0.088 0.000 2.361 323 I HA 0.309 4.480 4.170 0.001 0.000 0.282 323 I C -2.134 174.020 176.117 0.062 0.000 1.075 323 I CA -1.682 59.657 61.300 0.065 0.000 1.205 323 I CB 0.809 38.862 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 -0.097 177.235 177.300 0.053 0.000 1.242 324 P CA 0.118 63.248 63.100 0.051 0.000 0.768 324 P CB 0.935 32.663 31.700 0.047 0.000 0.820 325 A N 3.092 125.950 122.820 0.063 0.000 2.806 325 A HA 0.656 4.976 4.320 0.001 0.000 0.266 325 A C 0.518 178.141 177.584 0.065 0.000 0.926 325 A CA 0.301 52.376 52.037 0.063 0.000 1.068 325 A CB -0.058 18.983 19.000 0.068 0.000 1.189 325 A HN 0.460 nan 8.150 nan 0.000 0.481 326 A N -0.438 122.421 122.820 0.066 0.000 2.218 326 A HA 0.818 5.138 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 -0.183 18.858 19.000 0.068 0.000 1.424 326 A HN 0.475 nan 8.150 nan 0.000 0.562 327 S N 0.862 116.602 115.700 0.066 0.000 2.738 327 S HA 0.459 4.930 4.470 0.001 0.000 0.284 327 S C -0.167 174.460 174.600 0.044 0.000 1.146 327 S CA -0.546 57.694 58.200 0.068 0.000 0.997 327 S CB 0.607 63.843 63.200 0.060 0.000 1.081 327 S HN 0.694 nan 8.310 nan 0.000 0.553 328 E N 0.471 120.682 120.200 0.018 0.000 2.351 328 E HA 0.163 4.514 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 0.068 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 0.284 120.557 120.400 -0.213 0.000 3.356 329 K HA -0.265 4.056 4.320 0.001 0.000 0.270 329 K C 0.547 177.117 176.600 -0.049 0.000 0.901 329 K CA 0.808 57.013 56.287 -0.136 0.000 0.688 329 K CB -1.133 31.259 32.500 -0.180 0.000 1.460 329 K HN 0.491 nan 8.250 nan 0.000 0.458 330 Q N 0.147 119.942 119.800 -0.008 0.000 2.373 330 Q HA 0.135 4.476 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 56.379 55.803 0.023 0.000 0.911 330 Q CB 0.568 29.329 28.738 0.038 0.000 1.040 330 Q HN 0.360 nan 8.270 nan 0.000 0.521 331 L N 1.929 123.193 121.223 0.068 0.000 2.321 331 L HA 0.359 4.700 4.340 0.001 0.000 0.272 331 L C 0.005 176.889 176.870 0.023 0.000 1.050 331 L CA -0.071 54.830 54.840 0.102 0.000 0.893 331 L CB 0.274 42.489 42.059 0.261 0.000 1.272 331 L HN 0.167 nan 8.230 nan 0.000 0.435 332 T N -1.573 112.971 114.554 -0.017 0.000 2.852 332 T HA 0.256 4.607 4.350 0.001 0.000 0.281 332 T C 1.265 175.903 174.700 -0.102 0.000 0.993 332 T CA -0.491 61.578 62.100 -0.052 0.000 0.933 332 T CB 1.366 70.213 68.868 -0.036 0.000 1.187 332 T HN 0.421 nan 8.240 nan 0.000 0.559 333 K N 0.177 120.520 120.400 -0.094 0.000 2.026 333 K HA -0.134 4.187 4.320 0.001 0.000 0.208 333 K C 2.309 178.854 176.600 -0.093 0.000 1.048 333 K CA 1.828 58.049 56.287 -0.110 0.000 0.929 333 K CB -0.751 31.703 32.500 -0.077 0.000 0.713 333 K HN 0.664 nan 8.250 nan 0.000 0.439 334 S N 1.201 116.865 115.700 -0.060 0.000 2.399 334 S HA -0.136 4.335 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 1.399 59.574 58.200 -0.041 0.000 0.983 334 S CB -0.402 62.782 63.200 -0.026 0.000 0.803 334 S HN 0.371 nan 8.310 nan 0.000 0.480 335 N N 1.730 120.405 118.700 -0.040 0.000 2.251 335 N HA 0.175 4.916 4.740 0.001 0.000 0.181 335 N C 1.835 177.329 175.510 -0.027 0.000 1.019 335 N CA 1.104 54.145 53.050 -0.016 0.000 0.862 335 N CB -0.705 37.785 38.487 0.007 0.000 0.992 335 N HN 0.338 nan 8.380 nan 0.000 0.429 336 A N 1.426 124.166 122.820 -0.133 0.000 1.896 336 A HA -0.131 4.190 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 1.383 53.253 52.037 -0.279 0.000 0.647 336 A CB -1.861 16.794 19.000 -0.574 0.000 0.828 336 A HN 0.303 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 0.753 63.850 63.100 -0.005 0.000 1.017 337 P CB -0.598 31.089 31.700 -0.020 0.000 1.945 338 R N -2.109 118.433 120.500 0.070 0.000 2.642 338 R HA -0.036 4.304 4.340 0.001 0.000 0.031 338 R C 0.391 176.749 176.300 0.097 0.000 0.499 338 R CA 0.092 56.236 56.100 0.072 0.000 0.754 338 R CB -1.990 28.337 30.300 0.045 0.000 0.787 338 R HN 0.092 nan 8.270 nan 0.000 0.609 339 V N -0.996 119.012 119.914 0.157 0.000 3.078 339 V HA 0.088 4.209 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 1.505 63.893 62.300 0.146 0.000 1.141 339 V CB -0.475 31.478 31.823 0.218 0.000 0.735 339 V HN 0.468 nan 8.190 nan 0.000 0.498 340 K N -0.874 119.573 120.400 0.078 0.000 3.363 340 K HA -0.188 4.133 4.320 0.001 0.000 0.313 340 K C 0.267 176.894 176.600 0.045 0.000 1.259 340 K CA 1.234 57.554 56.287 0.055 0.000 0.942 340 K CB -2.053 30.473 32.500 0.043 0.000 1.229 340 K HN 1.176 nan 8.250 nan 0.000 0.440 341 A N -0.290 122.551 122.820 0.035 0.000 2.350 341 A HA 0.690 5.011 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 51.385 52.037 0.013 0.000 0.811 341 A CB 1.049 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 -0.106 120.292 120.400 -0.004 0.000 2.354 342 K HA 0.378 4.699 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 57.133 56.287 -0.011 0.000 1.026 342 K CB 0.261 32.773 32.500 0.020 0.000 0.866 342 K HN 0.649 nan 8.250 nan 0.000 0.530 343 I N 2.038 122.572 120.570 -0.061 0.000 2.534 343 I HA 0.268 4.439 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 -0.679 60.564 61.300 -0.096 0.000 1.051 343 I CB 2.271 40.247 38.000 -0.041 0.000 1.234 343 I HN -0.251 nan 8.210 nan 0.000 0.425 344 I N 5.543 125.983 120.570 -0.215 0.000 2.310 344 I HA 0.326 4.497 4.170 0.001 0.000 0.287 344 I C 0.581 176.610 176.117 -0.148 0.000 1.073 344 I CA -0.223 60.945 61.300 -0.220 0.000 1.216 344 I CB 1.242 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 6.346 129.115 122.820 -0.084 0.000 2.415 345 A HA 0.265 4.586 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 -0.209 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 0.139 4.489 4.350 0.001 0.000 0.261 346 E C 1.382 177.973 176.600 -0.016 0.000 1.238 346 E CA 0.145 56.529 56.400 -0.027 0.000 1.001 346 E CB 0.493 30.181 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 2.424 347 G HA2 -0.101 3.860 3.960 0.001 0.000 0.214 347 G HA3 -0.101 3.860 3.960 0.001 0.000 0.214 347 G C 0.803 175.720 174.900 0.027 0.000 1.202 347 G CA 0.465 45.569 45.100 0.008 0.000 0.793 347 G HN 0.575 nan 8.290 nan 0.000 0.534 348 A N 0.031 122.878 122.820 0.045 0.000 2.475 348 A HA 0.316 4.637 4.320 0.001 0.000 0.239 348 A C 0.313 177.950 177.584 0.088 0.000 1.087 348 A CA -0.074 52.003 52.037 0.066 0.000 0.779 348 A CB 0.034 19.076 19.000 0.070 0.000 1.036 348 A HN 0.337 nan 8.150 nan 0.000 0.506 349 N N -0.070 118.707 118.700 0.128 0.000 2.455 349 N HA 0.393 5.134 4.740 0.001 0.000 0.280 349 N C 0.863 176.531 175.510 0.262 0.000 1.055 349 N CA 1.218 54.386 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 3.668 112.642 108.800 0.289 0.000 2.283 350 G HA2 -0.194 3.767 3.960 0.001 0.000 0.280 350 G HA3 -0.194 3.767 3.960 0.001 0.000 0.280 350 G C -1.130 173.777 174.900 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 0.915 178.252 177.300 0.063 0.000 1.151 351 P CA 2.058 65.183 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 -1.714 112.909 114.554 0.115 0.000 2.824 352 T HA 0.452 4.802 4.350 0.001 0.000 0.282 352 T C 0.104 174.920 174.700 0.194 0.000 0.993 352 T CA -0.488 61.711 62.100 0.166 0.000 0.967 352 T CB 1.410 70.451 68.868 0.289 0.000 0.960 352 T HN -0.018 nan 8.240 nan 0.000 0.441 353 T N 2.562 117.182 114.554 0.110 0.000 2.816 353 T HA 0.399 4.750 4.350 0.001 0.000 0.282 353 T C -1.719 173.072 174.700 0.150 0.000 0.993 353 T CA -1.548 60.605 62.100 0.089 0.000 0.994 353 T CB 0.336 69.190 68.868 -0.024 0.000 1.025 353 T HN 0.311 nan 8.240 nan 0.000 0.529 354 P HA -0.162 nan 4.420 nan 0.000 0.213 354 P C 2.032 179.363 177.300 0.053 0.000 1.170 354 P CA 1.125 64.305 63.100 0.133 0.000 0.902 354 P CB -0.012 31.683 31.700 -0.009 0.000 0.789 355 Q N -0.713 119.078 119.800 -0.015 0.000 2.112 355 Q HA -0.193 4.148 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 -1.373 27.325 28.738 -0.067 0.000 0.905 355 Q HN 0.219 nan 8.270 nan 0.000 0.420 356 A N 1.421 124.149 122.820 -0.153 0.000 1.940 356 A HA -0.203 4.118 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 1.773 53.574 52.037 -0.393 0.000 0.631 356 A CB -0.367 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 -0.120 120.267 120.400 -0.022 0.000 2.117 357 D HA -0.105 4.536 4.640 0.001 0.000 0.198 357 D C 1.950 178.286 176.300 0.060 0.000 0.982 357 D CA 1.341 55.413 54.000 0.121 0.000 0.828 357 D CB -0.251 40.636 40.800 0.145 0.000 0.967 357 D HN 0.534 nan 8.370 nan 0.000 0.464 358 K N 0.215 120.615 120.400 0.000 0.000 2.009 358 K HA -0.151 4.169 4.320 0.001 0.000 0.210 358 K C 2.153 178.743 176.600 -0.018 0.000 1.049 358 K CA 0.881 57.165 56.287 -0.004 0.000 0.929 358 K CB -0.174 32.313 32.500 -0.021 0.000 0.714 358 K HN 0.059 nan 8.250 nan 0.000 0.440 359 I N 0.896 121.407 120.570 -0.099 0.000 2.076 359 I HA -0.256 3.915 4.170 0.001 0.000 0.237 359 I C 2.137 178.264 176.117 0.017 0.000 1.059 359 I CA 1.579 62.817 61.300 -0.104 0.000 1.317 359 I CB -0.574 37.273 38.000 -0.256 0.000 1.037 359 I HN 0.101 nan 8.210 nan 0.000 0.398 360 F N -0.283 119.674 119.950 0.012 0.000 2.085 360 F HA -0.351 4.177 4.527 0.001 0.000 0.299 360 F C 2.494 178.299 175.800 0.008 0.000 1.096 360 F CA 0.976 58.981 58.000 0.009 0.000 1.227 360 F CB -0.494 38.508 39.000 0.003 0.000 0.983 360 F HN 0.078 nan 8.300 nan 0.000 0.482 361 L N 0.017 121.358 121.223 0.197 0.000 1.994 361 L HA -0.230 4.110 4.340 0.001 0.000 0.208 361 L C 2.394 179.317 176.870 0.088 0.000 1.071 361 L CA 1.751 56.659 54.840 0.114 0.000 0.745 361 L CB -0.649 41.456 42.059 0.077 0.000 0.892 361 L HN 0.218 nan 8.230 nan 0.000 0.431 362 E N -0.471 119.771 120.200 0.070 0.000 2.038 362 E HA -0.229 4.122 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 0.833 57.263 56.400 0.051 0.000 0.803 362 E CB -0.117 29.601 29.700 0.030 0.000 0.750 362 E HN 0.298 nan 8.360 nan 0.000 0.448 363 R N 0.797 121.348 120.500 0.086 0.000 2.355 363 R HA -0.081 4.260 4.340 0.001 0.000 0.219 363 R C 0.389 176.744 176.300 0.091 0.000 1.107 363 R CA 0.354 56.511 56.100 0.096 0.000 1.021 363 R CB -0.663 29.727 30.300 0.150 0.000 0.852 363 R HN 0.359 nan 8.270 nan 0.000 0.475 364 N N 0.324 119.077 118.700 0.088 0.000 2.756 364 N HA -0.193 4.548 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 37.765 38.487 0.054 0.000 0.946 364 N HN 0.185 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 4.452 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 -0.482 60.817 61.300 -0.002 0.000 1.180 365 I CB 1.733 39.715 38.000 -0.031 0.000 1.340 365 I HN 0.103 nan 8.210 nan 0.000 0.455 366 M N 6.671 126.220 119.600 -0.085 0.000 2.144 366 M HA 0.382 4.862 4.480 0.001 0.000 0.356 366 M C -1.394 174.784 176.300 -0.204 0.000 1.217 366 M CA -0.419 54.813 55.300 -0.113 0.000 1.087 366 M CB 0.990 33.537 32.600 -0.088 0.000 1.609 366 M HN 0.307 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 4.454 4.120 0.001 0.000 0.278 367 V C -0.080 175.876 176.094 -0.229 0.000 1.017 367 V CA -0.556 61.611 62.300 -0.222 0.000 0.823 367 V CB 1.044 32.770 31.823 -0.161 0.000 1.010 367 V HN 0.751 nan 8.190 nan 0.000 0.443 368 I N 8.613 129.027 120.570 -0.260 0.000 2.421 368 I HA 0.221 4.392 4.170 0.001 0.000 0.291 368 I C -1.784 174.251 176.117 -0.137 0.000 1.089 368 I CA -1.590 59.536 61.300 -0.291 0.000 1.354 368 I CB 0.883 38.689 38.000 -0.323 0.000 1.413 368 I HN 0.379 nan 8.210 nan 0.000 0.513 369 P HA -0.023 nan 4.420 nan 0.000 0.268 369 P C -0.014 177.286 177.300 -0.001 0.000 1.205 369 P CA -0.087 62.984 63.100 -0.047 0.000 0.771 369 P CB 0.828 32.498 31.700 -0.051 0.000 0.858 370 D N 3.671 124.073 120.400 0.003 0.000 2.149 370 D HA -0.219 4.422 4.640 0.001 0.000 0.198 370 D C 1.675 177.980 176.300 0.009 0.000 0.990 370 D CA 1.400 55.407 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 -2.862 118.375 121.223 0.023 0.000 2.633 371 L HA 0.056 4.397 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 0.761 55.600 54.840 -0.002 0.000 0.859 371 L CB -0.362 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 -0.768 119.495 120.300 -0.062 0.000 3.011 372 Y HA 0.188 4.739 4.550 0.002 0.000 0.231 372 Y C 1.927 177.809 175.900 -0.032 0.000 0.983 372 Y CA 0.191 58.261 58.100 -0.051 0.000 1.429 372 Y CB -0.299 38.126 38.460 -0.060 0.000 1.491 372 Y HN -0.097 nan 8.280 nan 0.000 0.444 373 L N 1.999 122.910 121.223 -0.521 0.000 2.129 373 L HA -0.233 4.108 4.340 0.001 0.000 0.212 373 L C 0.857 177.530 176.870 -0.328 0.000 1.087 373 L CA 2.695 57.215 54.840 -0.533 0.000 0.757 373 L CB -0.579 41.347 42.059 -0.222 0.000 0.896 373 L HN 0.628 nan 8.230 nan 0.000 0.434 374 N N -0.765 117.819 118.700 -0.192 0.000 2.235 374 N HA 0.026 4.766 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 -0.239 122.501 122.820 -0.132 0.000 2.264 375 A HA 0.266 4.587 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 0.673 52.659 52.037 -0.085 0.000 0.778 375 A CB -1.070 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 -0.235 108.518 108.800 -0.079 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 1.426 176.297 174.900 -0.048 0.000 1.156 376 G CA 0.970 46.039 45.100 -0.051 0.000 0.793 376 G HN 0.573 nan 8.290 nan 0.000 0.535 377 G N 0.955 109.733 108.800 -0.037 0.000 2.433 377 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 377 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 377 G C 1.842 176.723 174.900 -0.031 0.000 1.186 377 G CA 1.733 46.815 45.100 -0.030 0.000 0.779 377 G HN 0.353 nan 8.290 nan 0.000 0.543 378 V N 0.729 120.632 119.914 -0.020 0.000 2.295 378 V HA -0.192 3.929 4.120 0.001 0.000 0.246 378 V C 2.993 179.081 176.094 -0.010 0.000 1.049 378 V CA 2.387 64.699 62.300 0.020 0.000 1.024 378 V CB -1.501 30.345 31.823 0.038 0.000 0.648 378 V HN 0.345 nan 8.190 nan 0.000 0.447 379 T N 0.793 115.281 114.554 -0.110 0.000 2.684 379 T HA -0.158 4.193 4.350 0.001 0.000 0.267 379 T C 1.939 176.237 174.700 -0.670 0.000 1.036 379 T CA 1.907 63.829 62.100 -0.296 0.000 1.148 379 T CB -0.355 68.359 68.868 -0.257 0.000 0.863 379 T HN 0.354 nan 8.240 nan 0.000 0.436 380 V N 1.011 120.679 119.914 -0.410 0.000 2.667 380 V HA -0.081 4.040 4.120 0.001 0.000 0.252 380 V C 2.613 178.632 176.094 -0.126 0.000 1.065 380 V CA 1.308 63.421 62.300 -0.311 0.000 1.083 380 V CB -0.639 31.162 31.823 -0.035 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 4.325 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 1.150 59.381 58.200 0.052 0.000 0.972 381 S CB -0.336 62.899 63.200 0.059 0.000 0.814 381 S HN 0.722 nan 8.310 nan 0.000 0.477 382 Y N 1.588 121.905 120.300 0.027 0.000 2.274 382 Y HA -0.103 4.448 4.550 0.001 0.000 0.290 382 Y C 1.510 177.523 175.900 0.189 0.000 1.145 382 Y CA 0.992 59.186 58.100 0.156 0.000 1.203 382 Y CB -0.671 37.749 38.460 -0.067 0.000 0.984 382 Y HN 0.221 nan 8.280 nan 0.000 0.533 383 F N 0.662 120.574 119.950 -0.063 0.000 2.146 383 F HA -0.164 4.364 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 1.434 59.328 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 0.151 nan 8.300 nan 0.000 0.480 384 Q N 0.327 120.226 119.800 0.166 0.000 2.050 384 Q HA -0.196 4.144 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 1.538 57.400 55.803 0.099 0.000 0.840 384 Q CB -0.324 28.457 28.738 0.071 0.000 0.898 384 Q HN 0.399 nan 8.270 nan 0.000 0.424 385 I N 0.343 120.984 120.570 0.118 0.000 2.163 385 I HA -0.290 3.880 4.170 0.001 0.000 0.243 385 I C 1.948 178.109 176.117 0.075 0.000 1.085 385 I CA 0.965 62.334 61.300 0.115 0.000 1.347 385 I CB -0.074 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 1.188 122.444 121.223 0.056 0.000 2.079 386 L HA -0.266 4.075 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 1.830 56.663 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 4.134 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 57.841 56.287 -0.018 0.000 0.932 387 K CB -0.081 32.426 32.500 0.012 0.000 0.716 387 K HN 0.285 nan 8.250 nan 0.000 0.439 388 N N 1.239 119.887 118.700 -0.087 0.000 2.137 388 N HA -0.187 4.554 4.740 0.001 0.000 0.190 388 N C 1.857 177.155 175.510 -0.352 0.000 1.017 388 N CA 1.242 54.184 53.050 -0.181 0.000 0.859 388 N CB -0.303 38.140 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 4.222 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 0.116 nan 8.230 nan 0.000 0.433 390 N N -0.567 118.101 118.700 -0.053 0.000 2.244 390 N HA -0.153 4.588 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 0.687 53.755 53.050 0.029 0.000 0.866 390 N CB -0.284 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 -2.839 116.225 119.070 -0.010 0.000 2.839 391 H HA -0.086 4.471 4.556 0.001 0.000 0.298 391 H C -1.048 174.261 175.328 -0.030 0.000 1.224 391 H CA 0.678 56.718 56.048 -0.012 0.000 1.144 391 H CB -1.955 27.802 29.762 -0.008 0.000 1.372 391 H HN 0.066 nan 8.280 nan 0.000 0.408 392 V N -3.774 116.158 119.914 0.030 0.000 3.077 392 V HA 0.618 4.739 4.120 0.001 0.000 0.299 392 V C 0.163 176.239 176.094 -0.029 0.000 1.276 392 V CA -0.743 61.549 62.300 -0.013 0.000 0.993 392 V CB 2.487 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 2.198 117.890 115.700 -0.013 0.000 2.505 393 S HA 0.453 4.923 4.470 0.001 0.000 0.276 393 S C -0.397 174.196 174.600 -0.013 0.000 1.274 393 S CA -0.257 57.958 58.200 0.026 0.000 1.053 393 S CB 0.187 63.426 63.200 0.066 0.000 0.919 393 S HN 0.834 nan 8.310 nan 0.000 0.490 394 Y N 2.328 122.578 120.300 -0.083 0.000 2.895 394 Y HA 0.216 4.766 4.550 0.001 0.000 0.334 394 Y C 1.601 177.372 175.900 -0.215 0.000 1.261 394 Y CA 1.997 60.014 58.100 -0.137 0.000 1.560 394 Y CB -0.078 38.313 38.460 -0.115 0.000 1.253 394 Y HN 1.044 nan 8.280 nan 0.000 0.582 395 G N 3.484 112.030 108.800 -0.423 0.000 2.299 395 G HA2 -0.425 3.535 3.960 0.001 0.000 0.237 395 G HA3 -0.425 3.535 3.960 0.001 0.000 0.237 395 G C 1.246 175.126 174.900 -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 1.348 121.359 120.500 -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 2.647 58.510 56.100 -0.396 0.000 0.957 396 R CB -0.919 29.310 30.300 -0.118 0.000 0.867 396 R HN 0.598 nan 8.270 nan 0.000 0.441 397 L N -0.111 120.913 121.223 -0.332 0.000 2.554 397 L HA 0.120 4.461 4.340 0.001 0.000 0.226 397 L C 1.061 177.809 176.870 -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 41.808 42.059 -0.198 0.000 0.985 397 L HN 0.448 nan 8.230 nan 0.000 0.451 398 T N -6.507 107.867 114.554 -0.301 0.000 3.087 398 T HA 0.184 4.535 4.350 0.001 0.000 0.283 398 T C 1.280 175.985 174.700 0.008 0.000 0.956 398 T CA -0.303 61.714 62.100 -0.138 0.000 0.894 398 T CB -0.283 68.494 68.868 -0.152 0.000 1.160 398 T HN 0.020 nan 8.240 nan 0.000 0.532 399 F N 2.414 122.387 119.950 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 1.564 59.583 58.000 0.033 0.000 1.202 399 F CB -0.102 38.909 39.000 0.018 0.000 0.965 399 F HN 0.117 nan 8.300 nan 0.000 0.482 400 K N -0.473 120.094 120.400 0.279 0.000 2.057 400 K HA -0.250 4.070 4.320 0.001 0.000 0.206 400 K C 2.113 178.817 176.600 0.173 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 0.286 nan 8.250 nan 0.000 0.439 401 Y N 1.513 121.856 120.300 0.071 0.000 2.224 401 Y HA -0.186 4.364 4.550 0.001 0.000 0.289 401 Y C 1.975 177.915 175.900 0.065 0.000 1.146 401 Y CA 1.838 59.973 58.100 0.058 0.000 1.182 401 Y CB 0.165 38.639 38.460 0.024 0.000 0.983 401 Y HN 0.201 nan 8.280 nan 0.000 0.524 402 E N -0.270 120.065 120.200 0.225 0.000 2.285 402 E HA -0.181 4.170 4.350 0.001 0.000 0.194 402 E C 2.227 178.839 176.600 0.020 0.000 0.997 402 E CA 0.443 56.921 56.400 0.130 0.000 0.845 402 E CB -0.013 29.770 29.700 0.139 0.000 0.782 402 E HN 0.451 nan 8.360 nan 0.000 0.491 403 R N 0.663 121.183 120.500 0.033 0.000 2.119 403 R HA -0.109 4.232 4.340 0.001 0.000 0.222 403 R C 1.256 177.580 176.300 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 4.586 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 55.162 54.000 0.078 0.000 0.837 404 D CB -0.226 40.588 40.800 0.023 0.000 0.981 404 D HN 0.088 nan 8.370 nan 0.000 0.475 405 S N 0.271 115.944 115.700 -0.044 0.000 2.368 405 S HA -0.102 4.368 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 59.060 58.200 -0.004 0.000 0.988 405 S CB -0.251 62.889 63.200 -0.100 0.000 0.838 405 S HN 0.265 nan 8.310 nan 0.000 0.462 406 N N -0.546 118.161 118.700 0.012 0.000 2.166 406 N HA -0.079 4.662 4.740 0.001 0.000 0.186 406 N C 1.384 176.896 175.510 0.003 0.000 1.019 406 N CA 1.298 54.356 53.050 0.013 0.000 0.856 406 N CB -0.197 38.254 38.487 -0.059 0.000 0.993 406 N HN 0.461 nan 8.380 nan 0.000 0.426 407 Y N -0.475 119.844 120.300 0.032 0.000 2.352 407 Y HA -0.141 4.409 4.550 0.001 0.000 0.292 407 Y C 1.842 177.693 175.900 -0.082 0.000 1.136 407 Y CA 0.932 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 -1.188 117.965 119.070 0.138 0.000 2.482 408 H HA -0.055 4.502 4.556 0.001 0.000 0.286 408 H C 2.073 177.433 175.328 0.052 0.000 1.017 408 H CA 0.761 56.852 56.048 0.070 0.000 1.322 408 H CB 0.208 29.983 29.762 0.022 0.000 1.426 408 H HN 0.265 nan 8.280 nan 0.000 0.546 409 L N -0.200 121.123 121.223 0.167 0.000 2.023 409 L HA -0.148 4.192 4.340 0.001 0.000 0.205 409 L C 1.639 178.557 176.870 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 -0.477 120.797 121.223 0.084 0.000 1.990 410 L HA -0.283 4.058 4.340 0.001 0.000 0.213 410 L C 2.552 179.467 176.870 0.076 0.000 1.072 410 L CA 2.130 57.012 54.840 0.070 0.000 0.755 410 L CB -0.874 41.252 42.059 0.112 0.000 0.889 410 L HN 0.415 nan 8.230 nan 0.000 0.432 411 M N -1.411 118.246 119.600 0.096 0.000 2.346 411 M HA -0.154 4.327 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 1.413 56.761 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 -0.747 115.000 115.700 0.079 0.000 2.406 412 S HA -0.074 4.397 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 1.228 59.463 58.200 0.059 0.000 0.965 412 S CB -0.706 62.526 63.200 0.054 0.000 0.798 412 S HN 0.614 nan 8.310 nan 0.000 0.488 413 V N 0.917 120.856 119.914 0.040 0.000 2.453 413 V HA -0.138 3.983 4.120 0.001 0.000 0.247 413 V C 2.125 178.244 176.094 0.042 0.000 1.048 413 V CA 1.939 64.260 62.300 0.034 0.000 1.049 413 V CB -0.833 31.006 31.823 0.026 0.000 0.672 413 V HN 0.471 nan 8.190 nan 0.000 0.457 414 Q N 0.496 120.323 119.800 0.044 0.000 1.975 414 Q HA -0.265 4.076 4.340 0.001 0.000 0.205 414 Q C 2.323 178.348 176.000 0.042 0.000 0.990 414 Q CA 2.731 58.561 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 -0.057 120.165 120.200 0.037 0.000 2.130 415 E HA -0.210 4.141 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 1.190 57.606 56.400 0.028 0.000 0.806 415 E CB -0.091 29.627 29.700 0.029 0.000 0.738 415 E HN 0.291 nan 8.360 nan 0.000 0.459 416 S N 0.754 116.465 115.700 0.018 0.000 2.344 416 S HA -0.103 4.368 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 0.815 59.014 58.200 -0.002 0.000 1.017 416 S CB -0.181 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 1.267 122.515 121.223 0.042 0.000 2.127 417 L HA -0.131 4.210 4.340 0.001 0.000 0.211 417 L C 2.406 179.352 176.870 0.127 0.000 1.089 417 L CA 1.244 56.158 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 0.162 120.410 120.200 0.080 0.000 2.268 418 E HA -0.216 4.135 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 29.817 29.700 0.043 0.000 0.763 418 E HN 0.581 nan 8.360 nan 0.000 0.491 419 R N 0.235 120.715 120.500 -0.034 0.000 2.189 419 R HA 0.088 4.429 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 -0.072 30.199 30.300 -0.047 0.000 0.938 419 R HN -0.186 nan 8.270 nan 0.000 0.472 420 K N 1.622 121.837 120.400 -0.307 0.000 2.026 420 K HA -0.035 4.286 4.320 0.001 0.000 0.208 420 K C 0.158 176.388 176.600 -0.616 0.000 1.048 420 K CA 1.246 57.165 56.287 -0.614 0.000 0.929 420 K CB -0.144 31.665 32.500 -1.152 0.000 0.713 420 K HN 0.349 nan 8.250 nan 0.000 0.439 421 F N 0.924 120.905 119.950 0.052 0.000 2.975 421 F HA 0.318 4.845 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 1.420 110.306 108.800 0.143 0.000 2.710 422 G HA2 -0.462 3.499 3.960 0.001 0.000 1.014 422 G HA3 -0.462 3.499 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 -0.396 120.055 120.400 0.084 0.000 2.152 423 K HA -0.177 4.143 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 58.676 56.287 0.063 0.000 0.933 423 K CB -0.468 32.068 32.500 0.059 0.000 0.721 423 K HN 0.753 nan 8.250 nan 0.000 0.447 424 H N -1.100 118.001 119.070 0.052 0.000 2.270 424 H HA -0.070 4.487 4.556 0.001 0.000 0.299 424 H C 1.780 177.133 175.328 0.042 0.000 1.077 424 H CA 1.954 58.029 56.048 0.046 0.000 1.294 424 H CB -0.662 29.131 29.762 0.052 0.000 1.371 424 H HN 0.285 nan 8.280 nan 0.000 0.491 425 G N 0.099 108.356 108.800 -0.904 0.000 2.516 425 G HA2 0.014 3.975 3.960 0.001 0.000 0.221 425 G HA3 0.014 3.975 3.960 0.001 0.000 0.221 425 G C 1.010 175.726 174.900 -0.306 0.000 1.107 425 G CA 1.134 45.789 45.100 -0.743 0.000 0.747 425 G HN 0.998 nan 8.290 nan 0.000 0.567 426 G N -1.015 107.680 108.800 -0.176 0.000 2.512 426 G HA2 -0.111 3.850 3.960 0.001 0.000 0.254 426 G HA3 -0.111 3.850 3.960 0.001 0.000 0.254 426 G C 0.095 174.967 174.900 -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 4.972 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 61.864 62.100 -0.015 0.000 1.049 427 T CB 1.939 70.801 68.868 -0.011 0.000 0.947 427 T HN 0.718 nan 8.240 nan 0.000 0.472 428 I N 3.824 124.396 120.570 0.002 0.000 2.479 428 I HA 0.303 4.474 4.170 0.001 0.000 0.279 428 I C -2.463 173.661 176.117 0.012 0.000 1.102 428 I CA -2.547 58.755 61.300 0.004 0.000 1.196 428 I CB 0.406 38.422 38.000 0.027 0.000 1.427 428 I HN 0.349 nan 8.210 nan 0.000 0.503 429 P HA 0.122 nan 4.420 nan 0.000 0.260 429 P C -0.335 176.977 177.300 0.020 0.000 1.207 429 P CA 0.161 63.269 63.100 0.012 0.000 0.780 429 P CB 0.304 32.007 31.700 0.006 0.000 0.789 430 I N 4.670 125.259 120.570 0.030 0.000 2.331 430 I HA 0.357 4.528 4.170 0.001 0.000 0.292 430 I C 0.045 176.196 176.117 0.057 0.000 0.998 430 I CA -0.148 61.172 61.300 0.034 0.000 1.267 430 I CB 1.478 39.497 38.000 0.032 0.000 1.386 430 I HN 0.066 nan 8.210 nan 0.000 0.476 431 V N 7.567 127.517 119.914 0.061 0.000 3.012 431 V HA 0.493 4.614 4.120 0.001 0.000 0.307 431 V C -2.294 173.867 176.094 0.111 0.000 1.166 431 V CA -1.487 60.875 62.300 0.102 0.000 0.974 431 V CB 2.657 34.527 31.823 0.078 0.000 1.040 431 V HN 0.584 nan 8.190 nan 0.000 0.428 432 P HA 0.284 nan 4.420 nan 0.000 0.268 432 P C -0.096 177.304 177.300 0.168 0.000 1.205 432 P CA 0.028 63.274 63.100 0.245 0.000 0.771 432 P CB 0.301 32.244 31.700 0.405 0.000 0.858 433 T N -0.881 113.761 114.554 0.147 0.000 2.701 433 T HA 0.262 4.613 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 62.154 62.100 0.102 0.000 1.010 433 T CB 0.302 69.217 68.868 0.079 0.000 1.007 433 T HN 0.329 nan 8.240 nan 0.000 0.532 434 A N 0.509 123.375 122.820 0.078 0.000 1.933 434 A HA -0.040 4.281 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 -0.995 119.253 120.200 0.081 0.000 2.072 435 E HA -0.123 4.227 4.350 0.001 0.000 0.191 435 E C 1.608 178.276 176.600 0.113 0.000 0.985 435 E CA 1.226 57.676 56.400 0.084 0.000 0.801 435 E CB -0.428 29.325 29.700 0.088 0.000 0.750 435 E HN 0.632 nan 8.360 nan 0.000 0.452 436 F N 1.536 121.482 119.950 -0.006 0.000 2.293 436 F HA -0.141 4.387 4.527 0.002 0.000 0.300 436 F C 2.043 177.823 175.800 -0.033 0.000 1.086 436 F CA 1.100 59.087 58.000 -0.021 0.000 1.375 436 F CB 0.076 39.060 39.000 -0.027 0.000 1.045 436 F HN -0.059 nan 8.300 nan 0.000 0.516 437 Q N 0.505 120.283 119.800 -0.037 0.000 2.096 437 Q HA -0.199 4.142 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 1.819 57.554 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 0.142 120.474 120.400 -0.114 0.000 2.087 438 D HA -0.154 4.487 4.640 0.001 0.000 0.192 438 D C 1.753 177.952 176.300 -0.168 0.000 0.993 438 D CA 1.185 55.121 54.000 -0.107 0.000 0.828 438 D CB -0.205 40.563 40.800 -0.052 0.000 0.968 438 D HN 0.183 nan 8.370 nan 0.000 0.448 439 R N 0.263 120.634 120.500 -0.215 0.000 2.339 439 R HA 0.138 4.479 4.340 0.001 0.000 0.199 439 R C 2.209 178.244 176.300 -0.441 0.000 1.018 439 R CA -0.143 55.806 56.100 -0.252 0.000 1.036 439 R CB -0.055 30.152 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 3.870 4.170 0.001 0.000 0.248 440 I C 1.058 176.973 176.117 -0.337 0.000 1.111 440 I CA 1.532 62.428 61.300 -0.673 0.000 1.382 440 I CB 0.088 37.681 38.000 -0.678 0.000 1.060 440 I HN 0.156 nan 8.210 nan 0.000 0.418 441 S N -0.087 115.513 115.700 -0.167 0.000 2.548 441 S HA 0.300 4.771 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 0.017 0.000 0.908 441 S CB 0.466 63.694 63.200 0.046 0.000 0.781 441 S HN 0.733 nan 8.310 nan 0.000 0.519 442 G N 1.037 109.866 108.800 0.048 0.000 2.541 442 G HA2 0.252 4.213 3.960 0.001 0.000 0.686 442 G HA3 0.252 4.213 3.960 0.001 0.000 0.686 442 G C -0.413 174.564 174.900 0.128 0.000 1.286 442 G CA -0.790 44.367 45.100 0.095 0.000 0.894 442 G HN 0.612 nan 8.290 nan 0.000 0.575 443 A N -0.055 122.824 122.820 0.099 0.000 2.445 443 A HA 0.788 5.109 4.320 0.001 0.000 0.242 443 A C 1.091 178.769 177.584 0.156 0.000 1.075 443 A CA 1.232 53.285 52.037 0.026 0.000 0.777 443 A CB 0.216 19.125 19.000 -0.151 0.000 1.013 443 A HN 2.444 nan 8.150 nan 0.000 0.493 444 S N 0.202 115.946 115.700 0.073 0.000 2.766 444 S HA 0.408 4.879 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 1.045 64.320 63.200 0.125 0.000 1.159 444 S HN 0.829 nan 8.310 nan 0.000 0.546 445 E N 0.831 121.043 120.200 0.021 0.000 2.097 445 E HA -0.264 4.087 4.350 0.001 0.000 0.196 445 E C 1.864 178.339 176.600 -0.208 0.000 1.000 445 E CA 1.565 57.924 56.400 -0.069 0.000 0.804 445 E CB -0.204 29.512 29.700 0.027 0.000 0.740 445 E HN 0.687 nan 8.360 nan 0.000 0.454 446 K N 0.155 120.369 120.400 -0.310 0.000 2.057 446 K HA -0.182 4.139 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 1.860 57.761 56.287 -0.643 0.000 0.931 446 K CB 0.005 31.985 32.500 -0.866 0.000 0.714 446 K HN 0.154 nan 8.250 nan 0.000 0.440 447 D N 0.799 121.003 120.400 -0.327 0.000 2.097 447 D HA -0.183 4.458 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 0.670 121.012 120.570 -0.379 0.000 2.226 448 I HA -0.241 3.930 4.170 0.001 0.000 0.245 448 I C 2.454 178.347 176.117 -0.373 0.000 1.100 448 I CA 0.699 61.704 61.300 -0.491 0.000 1.374 448 I CB -0.014 37.480 38.000 -0.843 0.000 1.057 448 I HN -0.150 nan 8.210 nan 0.000 0.413 449 V N 0.146 119.909 119.914 -0.251 0.000 2.233 449 V HA -0.383 3.737 4.120 0.001 0.000 0.247 449 V C 2.292 178.500 176.094 0.190 0.000 1.050 449 V CA 2.426 64.751 62.300 0.042 0.000 1.010 449 V CB -1.056 30.820 31.823 0.089 0.000 0.637 449 V HN 0.499 nan 8.190 nan 0.000 0.444 450 H N 0.387 119.493 119.070 0.061 0.000 2.319 450 H HA -0.148 4.409 4.556 0.001 0.000 0.299 450 H C 2.513 177.873 175.328 0.054 0.000 1.092 450 H CA 1.580 57.675 56.048 0.077 0.000 1.302 450 H CB -0.037 29.756 29.762 0.052 0.000 1.373 450 H HN 0.596 nan 8.280 nan 0.000 0.497 451 S N 0.012 115.787 115.700 0.125 0.000 2.414 451 S HA -0.034 4.437 4.470 0.001 0.000 0.227 451 S C 2.387 177.029 174.600 0.071 0.000 1.022 451 S CA 0.579 58.816 58.200 0.062 0.000 0.958 451 S CB -0.442 62.756 63.200 -0.004 0.000 0.797 451 S HN 0.467 nan 8.310 nan 0.000 0.493 452 G N 2.164 110.993 108.800 0.049 0.000 2.421 452 G HA2 -0.116 3.845 3.960 0.001 0.000 0.216 452 G HA3 -0.116 3.845 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 0.165 0.000 0.775 452 G HN 0.445 nan 8.290 nan 0.000 0.543 453 L N 1.533 122.957 121.223 0.335 0.000 1.994 453 L HA 0.108 4.449 4.340 0.001 0.000 0.208 453 L C 3.144 179.993 176.870 -0.036 0.000 1.071 453 L CA 2.224 57.164 54.840 0.167 0.000 0.745 453 L CB -1.011 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 -1.278 121.443 122.820 -0.165 0.000 1.892 454 A HA -0.351 3.970 4.320 0.001 0.000 0.218 454 A C 2.363 179.887 177.584 -0.099 0.000 1.188 454 A CA 2.243 54.052 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 -0.204 4.346 4.550 0.001 0.000 0.288 455 Y C 2.920 178.823 175.900 0.005 0.000 1.146 455 Y CA 2.671 60.759 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 -1.741 112.880 114.554 0.113 0.000 2.857 456 T HA -0.135 4.216 4.350 0.001 0.000 0.266 456 T C 1.795 176.481 174.700 -0.024 0.000 1.048 456 T CA 1.354 63.458 62.100 0.007 0.000 1.139 456 T CB -0.285 68.675 68.868 0.153 0.000 0.874 456 T HN 0.250 nan 8.240 nan 0.000 0.455 457 M N 1.260 120.854 119.600 -0.009 0.000 2.279 457 M HA 0.103 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 1.137 56.473 55.300 0.059 0.000 1.099 457 M CB -1.040 31.549 32.600 -0.019 0.000 1.394 457 M HN 0.501 nan 8.290 nan 0.000 0.426 458 E N 0.283 120.451 120.200 -0.053 0.000 2.075 458 E HA -0.113 4.238 4.350 0.001 0.000 0.190 458 E C 2.141 178.651 176.600 -0.150 0.000 0.969 458 E CA 0.518 56.863 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 0.357 120.704 120.500 -0.255 0.000 2.103 459 R HA -0.116 4.225 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 2.024 57.954 56.100 -0.283 0.000 0.960 459 R CB -0.123 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 0.218 115.865 115.700 -0.090 0.000 2.368 460 S HA -0.091 4.380 4.470 0.001 0.000 0.224 460 S C 1.975 176.464 174.600 -0.186 0.000 1.029 460 S CA 0.999 59.169 58.200 -0.049 0.000 0.988 460 S CB -0.191 63.085 63.200 0.126 0.000 0.838 460 S HN 0.568 nan 8.310 nan 0.000 0.462 461 A N 2.359 125.057 122.820 -0.202 0.000 1.883 461 A HA -0.177 4.144 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 -0.552 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 -0.565 119.801 120.500 -0.224 0.000 2.083 462 R HA -0.180 4.161 4.340 0.001 0.000 0.237 462 R C 2.456 178.683 176.300 -0.122 0.000 1.137 462 R CA 1.752 57.748 56.100 -0.173 0.000 0.951 462 R CB -0.462 29.755 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 4.220 4.340 0.001 0.000 0.203 463 Q C 2.180 178.144 176.000 -0.059 0.000 0.976 463 Q CA 1.183 56.944 55.803 -0.070 0.000 0.858 463 Q CB -0.098 28.605 28.738 -0.059 0.000 0.907 463 Q HN 0.420 nan 8.270 nan 0.000 0.433 464 I N 0.152 120.660 120.570 -0.103 0.000 2.163 464 I HA -0.297 3.874 4.170 0.001 0.000 0.240 464 I C 2.358 178.474 176.117 -0.002 0.000 1.081 464 I CA 1.155 62.409 61.300 -0.076 0.000 1.353 464 I CB -0.168 37.736 38.000 -0.162 0.000 1.054 464 I HN 0.275 nan 8.210 nan 0.000 0.407 465 M N -0.219 119.373 119.600 -0.013 0.000 2.080 465 M HA -0.265 4.216 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 1.861 57.210 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 -0.184 120.320 120.500 0.007 0.000 2.094 466 R HA -0.140 4.201 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 2.363 58.463 56.100 -0.000 0.000 0.943 466 R CB -0.882 29.409 30.300 -0.016 0.000 0.850 466 R HN 0.347 nan 8.270 nan 0.000 0.433 467 T N 0.065 114.651 114.554 0.052 0.000 2.708 467 T HA -0.133 4.218 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 1.360 63.533 62.100 0.121 0.000 1.146 467 T CB -0.445 68.491 68.868 0.114 0.000 0.865 467 T HN 0.436 nan 8.240 nan 0.000 0.435 468 A N 2.199 125.099 122.820 0.133 0.000 1.908 468 A HA -0.136 4.185 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 1.666 53.793 52.037 0.150 0.000 0.627 468 A CB -0.642 18.477 19.000 0.198 0.000 0.818 468 A HN 0.399 nan 8.150 nan 0.000 0.445 469 M N -0.769 118.877 119.600 0.077 0.000 2.059 469 M HA -0.161 4.319 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 2.168 57.474 55.300 0.010 0.000 1.117 469 M CB -1.144 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 4.119 4.320 0.001 0.000 0.210 470 K C 1.307 177.675 176.600 -0.386 0.000 1.048 470 K CA 1.872 58.010 56.287 -0.248 0.000 0.926 470 K CB -0.148 32.157 32.500 -0.326 0.000 0.714 470 K HN 0.339 nan 8.250 nan 0.000 0.448 471 Y N -0.117 120.177 120.300 -0.011 0.000 2.485 471 Y HA 0.204 4.754 4.550 0.001 0.000 0.260 471 Y C 0.335 176.230 175.900 -0.008 0.000 1.173 471 Y CA -0.215 57.876 58.100 -0.014 0.000 1.252 471 Y CB 0.361 38.809 38.460 -0.020 0.000 1.123 471 Y HN 0.161 nan 8.280 nan 0.000 0.524 472 N N 0.707 119.455 118.700 0.080 0.000 2.741 472 N HA -0.232 4.509 4.740 0.001 0.000 0.250 472 N C 0.361 175.915 175.510 0.074 0.000 1.115 472 N CA 0.322 53.404 53.050 0.054 0.000 0.724 472 N CB -1.032 37.474 38.487 0.031 0.000 1.090 472 N HN 0.422 nan 8.380 nan 0.000 0.558 473 L N -0.196 121.089 121.223 0.103 0.000 2.633 473 L HA -0.008 4.333 4.340 0.001 0.000 0.235 473 L C 2.029 178.950 176.870 0.085 0.000 1.163 473 L CA 0.916 55.808 54.840 0.086 0.000 0.859 473 L CB -0.721 41.388 42.059 0.083 0.000 0.973 473 L HN 0.472 nan 8.230 nan 0.000 0.451 474 G N 1.150 110.006 108.800 0.093 0.000 2.665 474 G HA2 -0.385 3.576 3.960 0.001 0.000 0.326 474 G HA3 -0.385 3.576 3.960 0.001 0.000 0.326 474 G C 0.565 175.573 174.900 0.179 0.000 1.231 474 G CA 0.521 45.685 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 4.628 4.340 0.001 0.000 0.233 475 L C 0.515 177.412 176.870 0.045 0.000 1.173 475 L CA 0.120 55.036 54.840 0.126 0.000 0.961 475 L CB 0.204 42.325 42.059 0.104 0.000 1.217 475 L HN 0.388 nan 8.230 nan 0.000 0.478 476 D N 0.384 120.812 120.400 0.047 0.000 2.639 476 D HA 0.146 4.787 4.640 0.001 0.000 0.233 476 D C 1.222 177.516 176.300 -0.010 0.000 1.161 476 D CA -0.008 53.998 54.000 0.008 0.000 1.003 476 D CB 0.391 41.200 40.800 0.015 0.000 1.034 476 D HN 0.131 nan 8.370 nan 0.000 0.514 477 L N 1.325 122.514 121.223 -0.057 0.000 2.156 477 L HA -0.026 4.315 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 0.504 55.291 54.840 -0.089 0.000 0.770 477 L CB -0.275 41.649 42.059 -0.224 0.000 0.914 477 L HN 0.295 nan 8.230 nan 0.000 0.439 478 R N 0.289 120.741 120.500 -0.080 0.000 2.091 478 R HA -0.170 4.171 4.340 0.001 0.000 0.238 478 R C 2.081 178.409 176.300 0.046 0.000 1.136 478 R CA 2.124 58.198 56.100 -0.044 0.000 0.959 478 R CB -0.444 29.749 30.300 -0.178 0.000 0.856 478 R HN 0.176 nan 8.270 nan 0.000 0.437 479 T N 0.569 115.110 114.554 -0.023 0.000 2.867 479 T HA -0.035 4.316 4.350 0.001 0.000 0.268 479 T C 1.802 176.490 174.700 -0.019 0.000 1.057 479 T CA 1.163 63.246 62.100 -0.027 0.000 1.136 479 T CB -0.210 68.617 68.868 -0.067 0.000 0.874 479 T HN 0.503 nan 8.240 nan 0.000 0.466 480 A N 1.591 124.403 122.820 -0.013 0.000 1.877 480 A HA 0.155 4.476 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 1.808 53.839 52.037 -0.010 0.000 0.620 480 A CB -1.196 17.814 19.000 0.017 0.000 0.822 480 A HN 0.493 nan 8.150 nan 0.000 0.443 481 A N -1.316 121.486 122.820 -0.030 0.000 1.883 481 A HA -0.150 4.171 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 1.755 53.750 52.037 -0.070 0.000 0.624 481 A CB -0.931 18.021 19.000 -0.080 0.000 0.822 481 A HN 0.594 nan 8.150 nan 0.000 0.444 482 Y N -0.348 119.870 120.300 -0.137 0.000 2.242 482 Y HA -0.141 4.410 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 1.326 59.301 58.100 -0.209 0.000 1.181 482 Y CB -0.419 37.885 38.460 -0.260 0.000 0.989 482 Y HN 0.101 nan 8.280 nan 0.000 0.527 483 V N 0.447 120.315 119.914 -0.077 0.000 2.332 483 V HA -0.332 3.789 4.120 0.001 0.000 0.248 483 V C 1.900 177.930 176.094 -0.106 0.000 1.055 483 V CA 2.049 64.251 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 0.439 119.101 118.700 -0.063 0.000 2.106 484 N HA -0.068 4.673 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 1.649 54.682 53.050 -0.028 0.000 0.848 484 N CB -0.579 37.893 38.487 -0.026 0.000 1.007 484 N HN 0.471 nan 8.380 nan 0.000 0.423 485 A N 1.456 124.256 122.820 -0.033 0.000 1.877 485 A HA -0.065 4.256 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 -0.549 120.025 120.570 0.007 0.000 2.163 486 I HA -0.269 3.902 4.170 0.001 0.000 0.243 486 I C 2.595 178.779 176.117 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 0.426 nan 8.210 nan 0.000 0.408 487 E N 0.942 121.173 120.200 0.052 0.000 2.110 487 E HA -0.235 4.116 4.350 0.001 0.000 0.193 487 E C 2.189 178.902 176.600 0.187 0.000 0.988 487 E CA 1.271 57.735 56.400 0.106 0.000 0.804 487 E CB 0.028 29.759 29.700 0.052 0.000 0.745 487 E HN 0.491 nan 8.360 nan 0.000 0.458 488 K N 0.151 120.640 120.400 0.148 0.000 2.025 488 K HA -0.095 4.226 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 1.133 57.506 56.287 0.143 0.000 0.933 488 K CB -0.084 32.477 32.500 0.101 0.000 0.714 488 K HN -0.044 nan 8.250 nan 0.000 0.438 489 V N 1.038 121.107 119.914 0.258 0.000 2.343 489 V HA -0.230 3.891 4.120 0.001 0.000 0.247 489 V C 1.975 178.321 176.094 0.421 0.000 1.051 489 V CA 1.625 64.130 62.300 0.341 0.000 1.036 489 V CB -0.505 31.585 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 4.387 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 1.577 59.714 58.000 0.229 0.000 1.326 490 F CB -0.257 38.817 39.000 0.123 0.000 1.027 490 F HN -0.079 nan 8.300 nan 0.000 0.497 491 R N -0.043 120.583 120.500 0.210 0.000 2.083 491 R HA -0.175 4.166 4.340 0.001 0.000 0.237 491 R C 2.156 178.439 176.300 -0.028 0.000 1.137 491 R CA 2.022 58.173 56.100 0.085 0.000 0.951 491 R CB -0.764 29.604 30.300 0.113 0.000 0.851 491 R HN 0.271 nan 8.270 nan 0.000 0.434 492 V N -0.114 119.802 119.914 0.004 0.000 2.287 492 V HA -0.277 3.844 4.120 0.001 0.000 0.248 492 V C 1.929 177.928 176.094 -0.158 0.000 1.053 492 V CA 1.806 64.059 62.300 -0.078 0.000 1.027 492 V CB -0.728 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 0.543 120.747 120.300 -0.161 0.000 2.274 493 Y HA -0.185 4.365 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 1.724 59.704 58.100 -0.200 0.000 1.203 493 Y CB -0.684 37.659 38.460 -0.194 0.000 0.984 493 Y HN 0.310 nan 8.280 nan 0.000 0.533 494 N N 0.194 118.722 118.700 -0.286 0.000 2.025 494 N HA -0.237 4.504 4.740 0.001 0.000 0.194 494 N C 1.431 176.869 175.510 -0.120 0.000 1.044 494 N CA 1.705 54.592 53.050 -0.271 0.000 0.851 494 N CB -0.063 38.264 38.487 -0.267 0.000 1.036 494 N HN 0.334 nan 8.380 nan 0.000 0.422 495 E N 0.168 120.311 120.200 -0.094 0.000 2.208 495 E HA 0.010 4.361 4.350 0.001 0.000 0.193 495 E C 1.662 178.220 176.600 -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 0.387 nan 8.360 nan 0.000 0.478 496 A N 0.159 122.923 122.820 -0.093 0.000 2.015 496 A HA 0.128 4.449 4.320 0.001 0.000 0.219 496 A C 1.918 179.440 177.584 -0.103 0.000 1.163 496 A CA 1.048 53.023 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 -1.556 107.196 108.800 -0.080 0.000 2.198 497 G HA2 -0.131 3.830 3.960 0.001 0.000 0.260 497 G HA3 -0.131 3.830 3.960 0.001 0.000 0.260 497 G C 0.791 175.634 174.900 -0.094 0.000 1.025 497 G CA 0.525 45.580 45.100 -0.075 0.000 0.769 497 G HN 1.380 nan 8.290 nan 0.000 0.507 498 V N -1.139 118.740 119.914 -0.057 0.000 0.690 498 V HA -0.417 3.704 4.120 0.001 0.000 0.092 498 V C 2.192 178.159 176.094 -0.212 0.000 0.789 498 V CA 3.859 66.141 62.300 -0.030 0.000 3.100 498 V CB -1.804 30.046 31.823 0.044 0.000 0.195 498 V HN 2.651 nan 8.190 nan 0.000 0.099 499 T N -0.452 113.941 114.554 -0.269 0.000 3.549 499 T HA -0.138 4.212 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 1.336 63.031 62.100 -0.674 0.000 2.007 499 T CB -2.397 66.067 68.868 -0.674 0.000 1.727 499 T HN 2.419 nan 8.240 nan 0.000 0.693 500 F N -3.648 116.315 119.950 0.022 0.000 2.168 500 F HA 0.091 4.619 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 36.646 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 4.351 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