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_B DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRQTQEQ KRNRVRGILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSHQRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDED LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPNMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFIENA SYMSILGMTP GFGDKTFAVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC VAVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPQADKIF LERNIMVIPD LYLNAGGVTV SYFQILKNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 D N 1.910 122.310 120.400 -0.001 0.000 2.373 2 D HA 0.446 5.081 4.640 -0.009 0.000 0.227 2 D C 0.398 176.694 176.300 -0.006 0.000 1.091 2 D CA -0.144 53.854 54.000 -0.003 0.000 0.840 2 D CB 0.792 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 4.415 4.340 -0.009 0.000 0.269 3 R C 0.104 176.399 176.300 -0.008 0.000 1.048 3 R CA -0.084 56.013 56.100 -0.004 0.000 1.173 3 R CB -0.257 30.043 30.300 -0.001 0.000 1.070 3 R HN 0.684 nan 8.270 nan 0.000 0.498 4 E N 0.679 120.873 120.200 -0.008 0.000 2.811 4 E HA -0.235 4.109 4.350 -0.009 0.000 0.150 4 E C -1.277 175.312 176.600 -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 0.402 120.790 120.400 -0.020 0.000 2.774 5 D HA -0.048 4.587 4.640 -0.009 0.000 0.175 5 D C -1.040 175.241 176.300 -0.030 0.000 0.997 5 D CA 0.994 54.977 54.000 -0.028 0.000 0.844 5 D CB -1.301 39.479 40.800 -0.033 0.000 0.894 5 D HN 0.704 nan 8.370 nan 0.000 0.431 6 D N 0.801 121.186 120.400 -0.026 0.000 2.346 6 D HA 0.438 5.073 4.640 -0.009 0.000 0.255 6 D C -2.551 173.736 176.300 -0.022 0.000 1.276 6 D CA -1.118 52.866 54.000 -0.027 0.000 0.941 6 D CB 1.330 42.121 40.800 -0.014 0.000 1.199 6 D HN -0.170 nan 8.370 nan 0.000 0.537 7 P HA 0.253 nan 4.420 nan 0.000 0.278 7 P C -0.389 176.919 177.300 0.014 0.000 1.258 7 P CA -0.791 62.295 63.100 -0.023 0.000 0.811 7 P CB 0.580 32.245 31.700 -0.059 0.000 1.063 8 N N 1.821 120.547 118.700 0.043 0.000 2.406 8 N HA -0.021 4.713 4.740 -0.009 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 3.671 123.644 119.950 0.038 0.000 2.111 9 F HA -0.346 4.175 4.527 -0.010 0.000 0.300 9 F C 1.482 177.319 175.800 0.062 0.000 1.088 9 F CA 1.230 59.256 58.000 0.043 0.000 1.243 9 F CB -0.057 38.987 39.000 0.074 0.000 0.996 9 F HN 0.569 nan 8.300 nan 0.000 0.483 10 F N 1.032 121.070 119.950 0.147 0.000 2.163 10 F HA -0.154 4.367 4.527 -0.009 0.000 0.297 10 F C 2.159 177.981 175.800 0.038 0.000 1.094 10 F CA 1.493 59.512 58.000 0.032 0.000 1.290 10 F CB -0.350 38.645 39.000 -0.008 0.000 1.017 10 F HN -0.277 nan 8.300 nan 0.000 0.483 11 K N 0.222 120.706 120.400 0.140 0.000 2.097 11 K HA -0.207 4.107 4.320 -0.009 0.000 0.206 11 K C 2.159 178.677 176.600 -0.137 0.000 1.049 11 K CA 1.778 58.070 56.287 0.008 0.000 0.933 11 K CB -0.541 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 -0.220 119.302 119.600 -0.130 0.000 2.065 12 M HA -0.196 4.279 4.480 -0.009 0.000 0.259 12 M C 1.596 177.560 176.300 -0.559 0.000 1.069 12 M CA 1.736 56.836 55.300 -0.334 0.000 1.110 12 M CB -0.075 32.379 32.600 -0.242 0.000 1.328 12 M HN -0.042 nan 8.290 nan 0.000 0.405 13 V N 0.755 120.510 119.914 -0.265 0.000 2.594 13 V HA -0.233 3.881 4.120 -0.009 0.000 0.253 13 V C 2.067 178.079 176.094 -0.138 0.000 1.069 13 V CA 1.986 64.238 62.300 -0.079 0.000 1.082 13 V CB -0.988 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 0.399 120.424 120.200 -0.292 0.000 2.110 14 E HA -0.142 4.202 4.350 -0.009 0.000 0.193 14 E C 2.339 178.880 176.600 -0.099 0.000 0.988 14 E CA 1.182 57.441 56.400 -0.234 0.000 0.804 14 E CB -0.398 29.129 29.700 -0.288 0.000 0.745 14 E HN 0.665 nan 8.360 nan 0.000 0.458 15 G N 0.844 109.531 108.800 -0.189 0.000 2.433 15 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.216 15 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.216 15 G C 1.366 176.203 174.900 -0.105 0.000 1.186 15 G CA 0.413 45.417 45.100 -0.160 0.000 0.779 15 G HN 0.196 nan 8.290 nan 0.000 0.543 16 F N -0.283 119.510 119.950 -0.261 0.000 2.120 16 F HA -0.129 4.392 4.527 -0.009 0.000 0.300 16 F C 2.366 177.681 175.800 -0.808 0.000 1.095 16 F CA 1.004 58.661 58.000 -0.571 0.000 1.249 16 F CB -0.309 38.265 39.000 -0.710 0.000 0.995 16 F HN 0.172 nan 8.300 nan 0.000 0.480 17 F N 1.553 121.190 119.950 -0.522 0.000 2.075 17 F HA -0.255 4.267 4.527 -0.009 0.000 0.297 17 F C 2.219 177.883 175.800 -0.228 0.000 1.113 17 F CA 1.821 59.598 58.000 -0.372 0.000 1.218 17 F CB -0.556 38.328 39.000 -0.193 0.000 0.984 17 F HN -0.137 nan 8.300 nan 0.000 0.472 18 D N 0.087 120.542 120.400 0.093 0.000 2.158 18 D HA -0.234 4.400 4.640 -0.009 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 40.351 40.800 0.042 0.000 0.941 18 D HN 0.324 nan 8.370 nan 0.000 0.456 19 R N 0.279 120.698 120.500 -0.134 0.000 2.081 19 R HA -0.089 4.246 4.340 -0.009 0.000 0.235 19 R C 2.321 178.501 176.300 -0.200 0.000 1.131 19 R CA 1.601 57.619 56.100 -0.135 0.000 0.960 19 R CB -0.417 29.824 30.300 -0.099 0.000 0.856 19 R HN 0.184 nan 8.270 nan 0.000 0.436 20 G N -0.134 108.501 108.800 -0.276 0.000 2.402 20 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.216 20 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.216 20 G C 1.514 176.197 174.900 -0.362 0.000 1.162 20 G CA 0.695 45.616 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 1.892 21 A HA -0.099 4.216 4.320 -0.009 0.000 0.218 21 A C 2.722 180.158 177.584 -0.247 0.000 1.188 21 A CA 2.531 54.342 52.037 -0.377 0.000 0.631 21 A CB -0.771 18.045 19.000 -0.308 0.000 0.822 21 A HN 0.354 nan 8.150 nan 0.000 0.447 22 S N 0.017 115.602 115.700 -0.192 0.000 2.351 22 S HA -0.160 4.305 4.470 -0.009 0.000 0.220 22 S C 1.840 176.337 174.600 -0.172 0.000 1.035 22 S CA 1.553 59.667 58.200 -0.143 0.000 1.031 22 S CB -0.613 62.523 63.200 -0.108 0.000 0.928 22 S HN 0.535 nan 8.310 nan 0.000 0.433 23 I N 1.636 122.067 120.570 -0.232 0.000 2.194 23 I HA -0.170 3.994 4.170 -0.009 0.000 0.246 23 I C 1.902 177.776 176.117 -0.405 0.000 1.093 23 I CA 1.201 62.300 61.300 -0.334 0.000 1.355 23 I CB -0.441 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 -0.725 118.960 119.914 -0.382 0.000 3.541 24 V HA -0.056 4.058 4.120 -0.009 0.000 0.267 24 V C 2.150 178.124 176.094 -0.200 0.000 1.213 24 V CA 0.568 62.692 62.300 -0.293 0.000 1.149 24 V CB -0.615 31.037 31.823 -0.285 0.000 0.822 24 V HN 0.348 nan 8.190 nan 0.000 0.462 25 E N 1.329 121.415 120.200 -0.189 0.000 2.082 25 E HA -0.363 3.982 4.350 -0.009 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 4.519 4.640 -0.009 0.000 0.205 26 D C 1.872 178.159 176.300 -0.022 0.000 0.965 26 D CA 0.805 54.787 54.000 -0.031 0.000 0.852 26 D CB -0.004 40.794 40.800 -0.003 0.000 0.947 26 D HN -0.050 nan 8.370 nan 0.000 0.494 27 K N 0.472 120.866 120.400 -0.010 0.000 2.057 27 K HA -0.104 4.211 4.320 -0.009 0.000 0.207 27 K C 2.152 178.730 176.600 -0.037 0.000 1.049 27 K CA 0.751 57.046 56.287 0.012 0.000 0.931 27 K CB -0.446 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 0.633 121.778 121.223 -0.130 0.000 2.027 28 L HA -0.157 4.178 4.340 -0.009 0.000 0.206 28 L C 2.527 179.332 176.870 -0.109 0.000 1.074 28 L CA 0.833 55.535 54.840 -0.230 0.000 0.745 28 L CB -0.520 41.176 42.059 -0.604 0.000 0.898 28 L HN -0.084 nan 8.230 nan 0.000 0.433 29 V N -0.140 119.719 119.914 -0.092 0.000 2.568 29 V HA -0.280 3.835 4.120 -0.009 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 -0.476 31.332 31.823 -0.025 0.000 0.676 29 V HN 0.395 nan 8.190 nan 0.000 0.469 30 E N 0.955 121.159 120.200 0.007 0.000 2.047 30 E HA -0.185 4.159 4.350 -0.009 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 29.485 29.700 0.020 0.000 0.752 30 E HN 0.946 nan 8.360 nan 0.000 0.449 31 D N -0.991 119.444 120.400 0.059 0.000 2.336 31 D HA 0.045 4.679 4.640 -0.009 0.000 0.228 31 D C 0.083 176.465 176.300 0.137 0.000 1.120 31 D CA -0.186 53.869 54.000 0.093 0.000 0.839 31 D CB 0.089 40.951 40.800 0.103 0.000 0.932 31 D HN -0.009 nan 8.370 nan 0.000 0.509 32 L N 0.157 121.461 121.223 0.134 0.000 2.540 32 L HA 0.320 4.655 4.340 -0.009 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 0.534 42.679 42.059 0.145 0.000 1.420 32 L HN -0.123 nan 8.230 nan 0.000 0.519 33 K N -1.391 119.052 120.400 0.072 0.000 2.608 33 K HA 0.155 4.469 4.320 -0.009 0.000 0.209 33 K C -0.457 176.163 176.600 0.035 0.000 1.369 33 K CA 0.211 56.527 56.287 0.048 0.000 1.029 33 K CB 0.390 32.916 32.500 0.043 0.000 1.139 33 K HN 0.786 nan 8.250 nan 0.000 0.623 34 T N -1.722 112.851 114.554 0.032 0.000 2.856 34 T HA 0.537 4.881 4.350 -0.009 0.000 0.283 34 T C 0.899 175.611 174.700 0.021 0.000 1.008 34 T CA -0.340 61.774 62.100 0.024 0.000 0.997 34 T CB 2.893 71.772 68.868 0.018 0.000 0.992 34 T HN 0.064 nan 8.240 nan 0.000 0.454 35 R N 2.016 122.526 120.500 0.017 0.000 2.567 35 R HA -0.286 4.049 4.340 -0.009 0.000 0.270 35 R C 0.069 176.378 176.300 0.015 0.000 0.885 35 R CA 2.669 58.778 56.100 0.015 0.000 0.264 35 R CB -1.639 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 -1.535 118.275 119.800 0.016 0.000 2.359 36 Q HA 0.636 4.971 4.340 -0.009 0.000 0.275 36 Q C -0.613 175.399 176.000 0.019 0.000 1.082 36 Q CA 0.149 55.962 55.803 0.016 0.000 0.849 36 Q CB 2.300 31.046 28.738 0.014 0.000 1.377 36 Q HN 0.513 nan 8.270 nan 0.000 0.452 37 T N -0.552 114.013 114.554 0.018 0.000 2.647 37 T HA 0.551 4.896 4.350 -0.009 0.000 0.295 37 T C -1.864 172.846 174.700 0.017 0.000 1.126 37 T CA -0.193 61.919 62.100 0.021 0.000 1.040 37 T CB 0.947 69.829 68.868 0.023 0.000 1.472 37 T HN 0.623 nan 8.240 nan 0.000 0.500 38 Q N 1.253 121.063 119.800 0.017 0.000 2.461 38 Q HA 0.031 4.366 4.340 -0.009 0.000 0.152 38 Q C -0.351 175.658 176.000 0.015 0.000 0.497 38 Q CA 0.617 56.428 55.803 0.014 0.000 1.066 38 Q CB -2.139 26.607 28.738 0.013 0.000 1.421 38 Q HN 1.069 nan 8.270 nan 0.000 0.321 39 E N 0.160 120.370 120.200 0.016 0.000 2.971 39 E HA -0.335 4.010 4.350 -0.009 0.000 0.271 39 E C 0.856 177.467 176.600 0.019 0.000 1.053 39 E CA 1.384 57.793 56.400 0.016 0.000 0.817 39 E CB -0.697 29.010 29.700 0.011 0.000 1.410 39 E HN 0.685 nan 8.360 nan 0.000 0.445 40 Q N 0.985 120.798 119.800 0.022 0.000 2.230 40 Q HA -0.077 4.258 4.340 -0.009 0.000 0.202 40 Q C 1.863 177.882 176.000 0.033 0.000 0.963 40 Q CA 1.353 57.171 55.803 0.025 0.000 0.866 40 Q CB 0.193 28.945 28.738 0.024 0.000 0.931 40 Q HN 0.247 nan 8.270 nan 0.000 0.452 41 K N 0.295 120.716 120.400 0.036 0.000 2.015 41 K HA -0.265 4.049 4.320 -0.009 0.000 0.216 41 K C 2.201 178.830 176.600 0.048 0.000 1.052 41 K CA 1.898 58.215 56.287 0.049 0.000 0.937 41 K CB -0.243 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 4.179 4.340 -0.009 0.000 0.243 42 R C 1.962 178.276 176.300 0.023 0.000 1.143 42 R CA 1.725 57.834 56.100 0.014 0.000 0.968 42 R CB -0.075 30.228 30.300 0.005 0.000 0.863 42 R HN 0.268 nan 8.270 nan 0.000 0.444 43 N N 0.498 119.215 118.700 0.029 0.000 2.106 43 N HA -0.216 4.519 4.740 -0.009 0.000 0.188 43 N C 1.795 177.335 175.510 0.050 0.000 1.029 43 N CA 1.604 54.674 53.050 0.033 0.000 0.848 43 N CB -0.415 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 1.328 121.866 120.500 0.063 0.000 2.091 44 R HA -0.067 4.267 4.340 -0.009 0.000 0.238 44 R C 1.805 178.191 176.300 0.142 0.000 1.136 44 R CA 1.349 57.503 56.100 0.090 0.000 0.959 44 R CB -0.557 29.797 30.300 0.091 0.000 0.856 44 R HN -0.055 nan 8.270 nan 0.000 0.437 45 V N 1.700 121.697 119.914 0.139 0.000 2.295 45 V HA -0.221 3.894 4.120 -0.009 0.000 0.246 45 V C 2.622 178.779 176.094 0.105 0.000 1.049 45 V CA 2.096 64.485 62.300 0.148 0.000 1.024 45 V CB -0.609 31.197 31.823 -0.029 0.000 0.648 45 V HN 0.402 nan 8.190 nan 0.000 0.447 46 R N 0.221 120.755 120.500 0.056 0.000 2.120 46 R HA -0.082 4.253 4.340 -0.009 0.000 0.234 46 R C 2.400 178.741 176.300 0.069 0.000 1.123 46 R CA 1.352 57.483 56.100 0.051 0.000 0.975 46 R CB -0.907 29.412 30.300 0.032 0.000 0.866 46 R HN 0.604 nan 8.270 nan 0.000 0.446 47 G N 1.729 110.572 108.800 0.073 0.000 2.453 47 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.215 47 G HA3 -0.219 3.736 3.960 -0.009 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 0.557 121.180 120.570 0.090 0.000 2.194 48 I HA -0.202 3.962 4.170 -0.009 0.000 0.246 48 I C 2.746 178.876 176.117 0.022 0.000 1.093 48 I CA 0.813 62.137 61.300 0.040 0.000 1.355 48 I CB -0.267 37.833 38.000 0.168 0.000 1.046 48 I HN 0.118 nan 8.210 nan 0.000 0.413 49 L N 0.050 121.355 121.223 0.137 0.000 2.127 49 L HA -0.206 4.128 4.340 -0.009 0.000 0.211 49 L C 2.704 179.651 176.870 0.127 0.000 1.089 49 L CA 1.347 56.308 54.840 0.201 0.000 0.757 49 L CB -0.528 41.660 42.059 0.215 0.000 0.899 49 L HN 0.168 nan 8.230 nan 0.000 0.434 50 R N -0.226 120.312 120.500 0.065 0.000 2.148 50 R HA -0.056 4.279 4.340 -0.009 0.000 0.223 50 R C 2.223 178.513 176.300 -0.016 0.000 1.088 50 R CA 1.089 57.205 56.100 0.027 0.000 0.985 50 R CB -0.217 30.101 30.300 0.029 0.000 0.880 50 R HN 0.391 nan 8.270 nan 0.000 0.451 51 I N 0.425 120.969 120.570 -0.045 0.000 2.286 51 I HA -0.225 3.939 4.170 -0.009 0.000 0.245 51 I C 2.136 178.181 176.117 -0.119 0.000 1.104 51 I CA 1.174 62.426 61.300 -0.080 0.000 1.397 51 I CB -0.170 37.763 38.000 -0.112 0.000 1.072 51 I HN 0.089 nan 8.210 nan 0.000 0.417 52 I N 0.779 121.249 120.570 -0.167 0.000 2.286 52 I HA -0.280 3.885 4.170 -0.009 0.000 0.248 52 I C 2.524 178.630 176.117 -0.018 0.000 1.115 52 I CA 1.287 62.552 61.300 -0.058 0.000 1.392 52 I CB -0.341 37.725 38.000 0.110 0.000 1.065 52 I HN 0.144 nan 8.210 nan 0.000 0.418 53 K N 0.754 121.052 120.400 -0.170 0.000 2.044 53 K HA -0.174 4.140 4.320 -0.009 0.000 0.210 53 K C -0.539 176.103 176.600 0.070 0.000 1.049 53 K CA 1.826 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 -0.037 0.000 0.686 55 C N -2.847 116.300 119.300 -0.256 0.000 3.142 55 C HA -0.012 4.442 4.460 -0.009 0.000 0.355 55 C C 0.165 175.082 174.990 -0.120 0.000 0.970 55 C CA -0.615 58.283 59.018 -0.199 0.000 1.412 55 C CB -2.165 25.546 27.740 -0.048 0.000 1.758 55 C HN 0.483 nan 8.230 nan 0.000 0.427 56 N N 1.151 119.798 118.700 -0.089 0.000 2.362 56 N HA 0.275 5.010 4.740 -0.009 0.000 0.204 56 N C -0.283 174.985 175.510 -0.403 0.000 1.166 56 N CA 0.195 53.150 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 4.918 4.556 -0.009 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 1.528 31.519 29.762 0.382 0.000 1.983 57 H HN -0.187 nan 8.280 nan 0.000 0.503 58 V N 3.525 123.630 119.914 0.319 0.000 2.577 58 V HA 0.210 4.324 4.120 -0.009 0.000 0.294 58 V C -1.021 175.073 176.094 0.001 0.000 1.052 58 V CA -0.529 61.865 62.300 0.155 0.000 0.891 58 V CB 1.879 33.742 31.823 0.067 0.000 1.017 58 V HN 0.479 nan 8.190 nan 0.000 0.436 59 L N 4.779 125.840 121.223 -0.271 0.000 2.275 59 L HA 0.742 5.077 4.340 -0.009 0.000 0.288 59 L C 0.199 176.996 176.870 -0.121 0.000 1.046 59 L CA 0.695 55.280 54.840 -0.424 0.000 0.805 59 L CB 1.724 43.128 42.059 -1.092 0.000 1.193 59 L HN 0.689 nan 8.230 nan 0.000 0.426 60 S N 5.708 121.388 115.700 -0.035 0.000 2.449 60 S HA 0.795 5.259 4.470 -0.009 0.000 0.310 60 S C -0.645 173.899 174.600 -0.094 0.000 1.096 60 S CA -0.604 57.602 58.200 0.009 0.000 1.095 60 S CB 1.462 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 1.520 122.655 121.223 -0.147 0.000 2.271 61 L HA 0.807 5.142 4.340 -0.009 0.000 0.265 61 L C 0.167 177.043 176.870 0.011 0.000 1.013 61 L CA -0.386 54.449 54.840 -0.008 0.000 0.820 61 L CB 1.610 43.747 42.059 0.130 0.000 1.352 61 L HN 0.649 nan 8.230 nan 0.000 0.443 62 S N 0.220 116.001 115.700 0.136 0.000 2.562 62 S HA 0.803 5.268 4.470 -0.009 0.000 0.274 62 S C -1.638 173.102 174.600 0.234 0.000 1.160 62 S CA -0.528 57.706 58.200 0.056 0.000 0.933 62 S CB 1.228 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 1.180 121.124 119.950 -0.010 0.000 2.622 63 F HA 0.688 5.211 4.527 -0.007 0.000 0.318 63 F C -3.135 172.694 175.800 0.049 0.000 1.135 63 F CA -1.941 56.066 58.000 0.012 0.000 1.015 63 F CB 1.039 40.054 39.000 0.026 0.000 1.275 63 F HN 0.279 nan 8.300 nan 0.000 0.457 64 P HA 0.351 nan 4.420 nan 0.000 0.272 64 P C -0.963 176.542 177.300 0.341 0.000 1.230 64 P CA -0.173 63.052 63.100 0.209 0.000 0.788 64 P CB 2.638 34.437 31.700 0.165 0.000 0.949 65 I N 0.680 121.456 120.570 0.343 0.000 2.752 65 I HA 0.362 4.527 4.170 -0.009 0.000 0.295 65 I C -1.022 175.093 176.117 -0.003 0.000 1.219 65 I CA -1.371 60.039 61.300 0.184 0.000 1.030 65 I CB 2.690 40.720 38.000 0.050 0.000 1.259 65 I HN 0.268 nan 8.210 nan 0.000 0.423 66 R N 6.920 127.237 120.500 -0.305 0.000 2.202 66 R HA 0.452 4.787 4.340 -0.009 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 -0.630 0.000 0.878 66 R CB 0.682 30.468 30.300 -0.857 0.000 1.067 66 R HN 0.526 nan 8.270 nan 0.000 0.457 67 R N 2.574 122.937 120.500 -0.227 0.000 2.896 67 R HA 0.051 4.386 4.340 -0.009 0.000 0.283 67 R C -0.160 176.056 176.300 -0.139 0.000 1.201 67 R CA -0.423 55.606 56.100 -0.119 0.000 1.178 67 R CB 0.114 30.355 30.300 -0.099 0.000 1.152 67 R HN 0.650 nan 8.270 nan 0.000 0.590 68 D N 1.140 121.483 120.400 -0.094 0.000 2.494 68 D HA 0.040 4.675 4.640 -0.009 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 -0.087 0.000 0.865 68 D CB -0.268 40.497 40.800 -0.057 0.000 0.974 68 D HN 0.384 nan 8.370 nan 0.000 0.491 69 D N -2.249 118.081 120.400 -0.116 0.000 3.709 69 D HA 0.154 4.788 4.640 -0.009 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 3.506 3.960 -0.009 0.000 0.342 70 G HA3 -0.449 3.506 3.960 -0.009 0.000 0.342 70 G C 0.555 175.258 174.900 -0.327 0.000 1.391 70 G CA 1.355 46.303 45.100 -0.253 0.000 1.096 70 G HN 1.419 nan 8.290 nan 0.000 0.831 71 S N 0.708 116.312 115.700 -0.160 0.000 4.268 71 S HA -0.114 4.351 4.470 -0.009 0.000 0.291 71 S C 0.162 174.706 174.600 -0.093 0.000 0.440 71 S CA 1.292 59.442 58.200 -0.083 0.000 1.363 71 S CB -1.119 62.044 63.200 -0.062 0.000 1.853 71 S HN 0.697 nan 8.310 nan 0.000 0.331 72 W N 2.005 123.297 121.300 -0.014 0.000 2.210 72 W HA 0.407 5.062 4.660 -0.009 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 2.079 122.410 120.200 0.218 0.000 2.272 73 E HA 0.401 4.746 4.350 -0.009 0.000 0.269 73 E C -1.588 175.049 176.600 0.060 0.000 0.877 73 E CA -0.711 55.751 56.400 0.103 0.000 0.755 73 E CB 1.821 31.559 29.700 0.063 0.000 1.192 73 E HN 0.153 nan 8.360 nan 0.000 0.422 74 V N 5.753 125.664 119.914 -0.005 0.000 2.364 74 V HA 0.258 4.373 4.120 -0.009 0.000 0.272 74 V C 0.176 176.143 176.094 -0.213 0.000 1.036 74 V CA -0.486 61.755 62.300 -0.099 0.000 0.880 74 V CB 0.485 32.269 31.823 -0.065 0.000 0.991 74 V HN 0.529 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 4.818 4.170 -0.009 0.000 0.301 75 I C -0.105 175.695 176.117 -0.528 0.000 0.984 75 I CA -0.097 60.893 61.300 -0.517 0.000 1.204 75 I CB 1.394 38.997 38.000 -0.662 0.000 1.362 75 I HN 0.589 nan 8.210 nan 0.000 0.471 76 E N 3.669 123.673 120.200 -0.327 0.000 2.214 76 E HA 0.746 5.091 4.350 -0.009 0.000 0.274 76 E C -0.412 176.004 176.600 -0.306 0.000 0.977 76 E CA -1.041 55.192 56.400 -0.279 0.000 0.827 76 E CB 1.860 31.442 29.700 -0.197 0.000 1.130 76 E HN 0.992 nan 8.360 nan 0.000 0.394 77 G N 1.074 109.640 108.800 -0.389 0.000 2.692 77 G HA2 0.584 4.539 3.960 -0.009 0.000 0.291 77 G HA3 0.584 4.539 3.960 -0.009 0.000 0.291 77 G C -1.876 172.752 174.900 -0.452 0.000 1.423 77 G CA -0.489 44.479 45.100 -0.220 0.000 0.843 77 G HN 0.385 nan 8.290 nan 0.000 0.486 78 Y N -1.133 119.375 120.300 0.347 0.000 2.670 78 Y HA 0.841 5.386 4.550 -0.009 0.000 0.334 78 Y C -0.078 175.976 175.900 0.257 0.000 1.185 78 Y CA -1.204 57.022 58.100 0.210 0.000 1.053 78 Y CB 2.681 41.203 38.460 0.104 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 5.157 4.340 -0.009 0.000 0.284 79 R C -2.075 174.359 176.300 0.223 0.000 1.167 79 R CA -0.299 55.941 56.100 0.233 0.000 1.000 79 R CB 1.176 31.581 30.300 0.176 0.000 1.229 79 R HN 0.920 nan 8.270 nan 0.000 0.416 80 A N 3.854 126.813 122.820 0.231 0.000 2.317 80 A HA 0.527 4.841 4.320 -0.009 0.000 0.327 80 A C -0.895 176.837 177.584 0.247 0.000 1.178 80 A CA -0.622 51.553 52.037 0.230 0.000 0.817 80 A CB 1.226 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 1.355 121.329 119.800 0.288 0.000 2.425 81 Q HA 0.195 4.529 4.340 -0.009 0.000 0.254 81 Q C 0.072 176.107 176.000 0.057 0.000 1.032 81 Q CA -0.323 55.566 55.803 0.143 0.000 0.798 81 Q CB 1.259 30.078 28.738 0.136 0.000 1.210 81 Q HN 1.007 nan 8.270 nan 0.000 0.491 82 H N 1.331 120.365 119.070 -0.060 0.000 2.363 82 H HA 0.096 4.646 4.556 -0.009 0.000 0.301 82 H C 0.043 175.299 175.328 -0.120 0.000 1.074 82 H CA 1.139 57.148 56.048 -0.064 0.000 1.354 82 H CB 0.735 30.449 29.762 -0.080 0.000 1.397 82 H HN 0.374 nan 8.280 nan 0.000 0.516 83 S N -2.005 113.606 115.700 -0.149 0.000 2.579 83 S HA 0.311 4.775 4.470 -0.009 0.000 0.272 83 S C -1.403 172.969 174.600 -0.379 0.000 1.141 83 S CA -0.731 57.376 58.200 -0.155 0.000 0.843 83 S CB 1.082 64.357 63.200 0.126 0.000 1.122 83 S HN 0.546 nan 8.310 nan 0.000 0.468 84 H N 0.942 120.063 119.070 0.085 0.000 2.750 84 H HA 0.235 4.785 4.556 -0.009 0.000 0.239 84 H C 1.252 176.578 175.328 -0.004 0.000 1.210 84 H CA -0.336 55.738 56.048 0.043 0.000 0.936 84 H CB 0.627 30.416 29.762 0.045 0.000 2.074 84 H HN 0.436 nan 8.280 nan 0.000 0.622 85 Q N 0.866 120.691 119.800 0.043 0.000 2.297 85 Q HA 0.018 4.352 4.340 -0.009 0.000 0.204 85 Q C 0.059 176.036 176.000 -0.039 0.000 0.962 85 Q CA 0.950 56.692 55.803 -0.103 0.000 0.879 85 Q CB 0.550 29.173 28.738 -0.190 0.000 0.947 85 Q HN 0.197 nan 8.270 nan 0.000 0.462 86 R N 0.070 120.584 120.500 0.023 0.000 2.750 86 R HA 0.363 4.697 4.340 -0.009 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 2.438 117.053 114.554 0.102 0.000 2.688 87 T HA 0.049 4.394 4.350 -0.009 0.000 0.237 87 T C -1.904 172.865 174.700 0.116 0.000 1.120 87 T CA 0.718 62.886 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 63.085 63.100 -0.014 0.000 0.767 88 P CB -0.317 31.338 31.700 -0.075 0.000 0.770 89 C N 4.803 124.051 119.300 -0.087 0.000 2.689 89 C HA 0.270 4.724 4.460 -0.009 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 -0.890 26.796 27.740 -0.091 0.000 2.719 89 C HN 0.580 nan 8.230 nan 0.000 0.644 90 K N 0.619 120.912 120.400 -0.179 0.000 2.468 90 K HA 0.668 4.983 4.320 -0.009 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 1.705 33.953 32.500 -0.420 0.000 1.241 90 K HN 1.052 nan 8.250 nan 0.000 0.428 91 G N 1.031 109.789 108.800 -0.070 0.000 2.442 91 G HA2 0.450 4.404 3.960 -0.009 0.000 0.296 91 G HA3 0.450 4.404 3.960 -0.009 0.000 0.296 91 G C -0.757 174.141 174.900 -0.003 0.000 1.564 91 G CA -0.455 44.633 45.100 -0.019 0.000 0.828 91 G HN 0.740 nan 8.290 nan 0.000 0.571 92 G N -1.094 107.711 108.800 0.009 0.000 2.588 92 G HA2 0.580 4.535 3.960 -0.009 0.000 0.278 92 G HA3 0.580 4.535 3.960 -0.009 0.000 0.278 92 G C -0.311 174.614 174.900 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 -0.011 120.570 120.570 0.019 0.000 2.439 93 I HA 0.328 4.493 4.170 -0.009 0.000 0.285 93 I C 0.043 176.130 176.117 -0.051 0.000 1.021 93 I CA -0.572 60.755 61.300 0.044 0.000 1.091 93 I CB 2.027 40.065 38.000 0.063 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 4.690 4.340 -0.009 0.000 0.336 94 R C -1.577 174.846 176.300 0.204 0.000 0.996 94 R CA -0.470 55.666 56.100 0.060 0.000 0.847 94 R CB 0.712 31.069 30.300 0.093 0.000 1.127 94 R HN 0.371 nan 8.270 nan 0.000 0.465 95 Y N 2.774 123.074 120.300 -0.000 0.000 2.477 95 Y HA 0.324 4.870 4.550 -0.008 0.000 0.349 95 Y C 0.278 176.182 175.900 0.007 0.000 0.977 95 Y CA -0.636 57.449 58.100 -0.026 0.000 1.214 95 Y CB 1.042 39.484 38.460 -0.031 0.000 1.124 95 Y HN 0.614 nan 8.280 nan 0.000 0.521 96 S N 0.749 116.550 115.700 0.167 0.000 2.565 96 S HA 0.325 4.790 4.470 -0.009 0.000 0.269 96 S C 0.483 175.139 174.600 0.094 0.000 1.153 96 S CA -0.198 58.075 58.200 0.122 0.000 0.835 96 S CB 1.096 64.367 63.200 0.118 0.000 1.122 96 S HN 0.554 nan 8.310 nan 0.000 0.462 97 T N -0.698 113.908 114.554 0.087 0.000 3.129 97 T HA 0.250 4.595 4.350 -0.009 0.000 0.251 97 T C 0.017 174.764 174.700 0.078 0.000 1.117 97 T CA 0.518 62.663 62.100 0.076 0.000 1.034 97 T CB -0.374 68.537 68.868 0.072 0.000 0.968 97 T HN 0.494 nan 8.240 nan 0.000 0.526 98 D N 1.293 121.745 120.400 0.086 0.000 2.398 98 D HA 0.162 4.796 4.640 -0.009 0.000 0.210 98 D C 0.793 177.147 176.300 0.090 0.000 1.094 98 D CA -0.184 53.867 54.000 0.084 0.000 0.839 98 D CB 0.624 41.475 40.800 0.086 0.000 0.963 98 D HN 0.457 nan 8.370 nan 0.000 0.506 99 V N 1.106 121.082 119.914 0.103 0.000 2.585 99 V HA 0.426 4.541 4.120 -0.009 0.000 0.296 99 V C 0.044 176.167 176.094 0.048 0.000 1.035 99 V CA 0.088 62.447 62.300 0.099 0.000 1.084 99 V CB 0.821 32.739 31.823 0.159 0.000 0.953 99 V HN 0.169 nan 8.190 nan 0.000 0.483 100 S N 3.975 119.620 115.700 -0.092 0.000 2.618 100 S HA 0.499 4.964 4.470 -0.009 0.000 0.277 100 S C 0.417 174.712 174.600 -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 64.645 63.200 -0.104 0.000 1.127 100 S HN 0.983 nan 8.310 nan 0.000 0.474 101 V N 1.290 120.792 119.914 -0.688 0.000 2.469 101 V HA -0.140 3.975 4.120 -0.009 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 -1.255 30.345 31.823 -0.373 0.000 0.667 101 V HN 0.905 nan 8.190 nan 0.000 0.461 102 D N -0.580 119.708 120.400 -0.188 0.000 2.194 102 D HA -0.116 4.518 4.640 -0.009 0.000 0.204 102 D C 2.240 178.516 176.300 -0.040 0.000 0.964 102 D CA 0.908 54.851 54.000 -0.094 0.000 0.846 102 D CB -0.026 40.765 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 4.206 4.350 -0.009 0.000 0.191 103 E C 1.916 178.448 176.600 -0.113 0.000 0.985 103 E CA 0.681 57.074 56.400 -0.012 0.000 0.801 103 E CB 0.186 29.936 29.700 0.084 0.000 0.750 103 E HN 0.062 nan 8.360 nan 0.000 0.452 104 V N 1.230 121.093 119.914 -0.085 0.000 2.490 104 V HA -0.231 3.884 4.120 -0.009 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 0.016 120.391 120.400 -0.042 0.000 2.103 105 K HA -0.008 4.307 4.320 -0.009 0.000 0.204 105 K C 2.282 179.009 176.600 0.213 0.000 1.052 105 K CA 1.261 57.578 56.287 0.049 0.000 0.945 105 K CB -0.359 32.040 32.500 -0.168 0.000 0.722 105 K HN 0.466 nan 8.250 nan 0.000 0.443 106 A N 1.308 124.158 122.820 0.050 0.000 1.835 106 A HA -0.156 4.159 4.320 -0.009 0.000 0.215 106 A C 1.966 179.350 177.584 -0.333 0.000 1.199 106 A CA 1.224 53.123 52.037 -0.231 0.000 0.615 106 A CB -0.662 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 -0.213 4.122 4.340 -0.009 0.000 0.212 107 L C 2.982 179.796 176.870 -0.093 0.000 1.080 107 L CA 1.977 56.693 54.840 -0.206 0.000 0.754 107 L CB -1.548 40.448 42.059 -0.106 0.000 0.893 107 L HN 0.462 nan 8.230 nan 0.000 0.433 108 A N -0.672 122.118 122.820 -0.049 0.000 1.902 108 A HA -0.207 4.107 4.320 -0.009 0.000 0.217 108 A C 2.467 179.955 177.584 -0.159 0.000 1.181 108 A CA 2.072 54.098 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 0.462 116.022 115.700 -0.234 0.000 2.368 109 S HA -0.114 4.351 4.470 -0.009 0.000 0.225 109 S C 1.861 176.150 174.600 -0.518 0.000 1.030 109 S CA 1.432 59.183 58.200 -0.749 0.000 0.999 109 S CB -0.826 62.120 63.200 -0.424 0.000 0.844 109 S HN 0.453 nan 8.310 nan 0.000 0.459 110 L N 0.509 121.659 121.223 -0.122 0.000 2.012 110 L HA -0.112 4.222 4.340 -0.009 0.000 0.210 110 L C 2.952 179.782 176.870 -0.067 0.000 1.073 110 L CA 1.247 56.115 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 -0.623 118.912 119.600 -0.108 0.000 2.144 111 M HA -0.222 4.252 4.480 -0.009 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 -0.085 0.000 1.095 111 M CB -1.418 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 4.232 4.350 -0.009 0.000 0.267 112 T C 1.708 176.262 174.700 -0.242 0.000 1.059 112 T CA 1.019 62.931 62.100 -0.314 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 1.612 121.873 120.300 -0.065 0.000 2.243 113 Y HA 0.089 4.634 4.550 -0.009 0.000 0.293 113 Y C 2.620 178.457 175.900 -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 -0.214 120.209 120.400 0.038 0.000 2.097 114 K HA -0.150 4.165 4.320 -0.009 0.000 0.206 114 K C 1.932 178.534 176.600 0.004 0.000 1.049 114 K CA 1.782 58.074 56.287 0.009 0.000 0.933 114 K CB -0.961 31.540 32.500 0.001 0.000 0.717 114 K HN 0.221 nan 8.250 nan 0.000 0.442 115 C N 1.019 120.316 119.300 -0.004 0.000 2.411 115 C HA 0.000 4.455 4.460 -0.009 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 -1.073 26.661 27.740 -0.010 0.000 1.974 115 C HN 0.716 nan 8.230 nan 0.000 0.498 116 A N -0.198 122.633 122.820 0.018 0.000 1.898 116 A HA -0.016 4.298 4.320 -0.009 0.000 0.214 116 A C 2.279 179.877 177.584 0.023 0.000 1.183 116 A CA 1.657 53.715 52.037 0.036 0.000 0.622 116 A CB -0.695 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 -0.691 119.238 119.914 0.024 0.000 2.233 117 V HA -0.216 3.899 4.120 -0.009 0.000 0.247 117 V C 2.268 178.386 176.094 0.040 0.000 1.050 117 V CA 2.129 64.445 62.300 0.027 0.000 1.010 117 V CB -0.574 31.273 31.823 0.039 0.000 0.637 117 V HN 0.329 nan 8.190 nan 0.000 0.444 118 V N 0.527 120.465 119.914 0.040 0.000 3.636 118 V HA 0.054 4.168 4.120 -0.009 0.000 0.279 118 V C 0.674 176.766 176.094 -0.003 0.000 1.263 118 V CA 0.758 63.079 62.300 0.035 0.000 1.182 118 V CB -1.272 30.563 31.823 0.021 0.000 0.955 118 V HN 0.948 nan 8.190 nan 0.000 0.443 119 D N 0.409 120.797 120.400 -0.020 0.000 2.980 119 D HA -0.184 4.450 4.640 -0.009 0.000 0.218 119 D C -0.616 175.598 176.300 -0.144 0.000 1.225 119 D CA 0.795 54.764 54.000 -0.052 0.000 0.804 119 D CB -0.738 40.060 40.800 -0.002 0.000 0.906 119 D HN 0.248 nan 8.370 nan 0.000 0.396 120 V N 4.110 123.855 119.914 -0.283 0.000 2.604 120 V HA 0.544 4.659 4.120 -0.009 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 0.266 nan 8.190 nan 0.000 0.429 121 P HA 0.387 nan 4.420 nan 0.000 0.225 121 P C -1.085 175.920 177.300 -0.492 0.000 1.830 121 P CA 0.104 62.849 63.100 -0.592 0.000 1.051 121 P CB -0.542 30.913 31.700 -0.407 0.000 1.929 122 F N 0.002 119.865 119.950 -0.146 0.000 2.608 122 F HA 0.521 5.043 4.527 -0.009 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 4.456 3.960 -0.009 0.000 0.278 123 G HA3 0.501 4.456 3.960 -0.009 0.000 0.278 123 G C -0.210 174.695 174.900 0.009 0.000 1.212 123 G CA -0.483 44.642 45.100 0.041 0.000 0.939 123 G HN 0.868 nan 8.290 nan 0.000 0.513 124 G N -1.495 107.285 108.800 -0.032 0.000 2.448 124 G HA2 0.726 4.681 3.960 -0.009 0.000 0.285 124 G HA3 0.726 4.681 3.960 -0.009 0.000 0.285 124 G C -0.375 174.515 174.900 -0.016 0.000 1.176 124 G CA 0.440 45.508 45.100 -0.053 0.000 0.852 124 G HN 1.381 nan 8.290 nan 0.000 0.530 125 A N 0.790 123.605 122.820 -0.008 0.000 2.612 125 A HA 0.871 5.185 4.320 -0.009 0.000 0.293 125 A C -0.935 176.674 177.584 0.042 0.000 1.075 125 A CA -0.745 51.313 52.037 0.035 0.000 0.680 125 A CB 2.354 21.367 19.000 0.022 0.000 1.279 125 A HN 0.960 nan 8.150 nan 0.000 0.411 126 K N -0.375 120.076 120.400 0.085 0.000 2.578 126 K HA 0.795 5.109 4.320 -0.009 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 1.985 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 5.212 4.320 -0.009 0.000 0.301 127 A C -0.805 176.930 177.584 0.251 0.000 1.059 127 A CA -0.297 51.908 52.037 0.279 0.000 0.710 127 A CB 1.821 21.056 19.000 0.392 0.000 1.288 127 A HN 0.829 nan 8.150 nan 0.000 0.408 128 G N -0.717 108.256 108.800 0.288 0.000 2.660 128 G HA2 0.603 4.558 3.960 -0.009 0.000 0.294 128 G HA3 0.603 4.558 3.960 -0.009 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 1.227 121.143 119.914 0.003 0.000 2.419 129 V HA 0.311 4.426 4.120 -0.009 0.000 0.287 129 V C 0.404 176.424 176.094 -0.124 0.000 1.017 129 V CA -0.934 61.217 62.300 -0.248 0.000 0.844 129 V CB 1.551 32.997 31.823 -0.628 0.000 1.011 129 V HN 0.807 nan 8.190 nan 0.000 0.429 130 K N 6.200 126.572 120.400 -0.046 0.000 2.024 130 K HA 0.171 4.485 4.320 -0.009 0.000 0.210 130 K C -0.244 176.324 176.600 -0.052 0.000 1.181 130 K CA 0.316 56.606 56.287 0.006 0.000 1.234 130 K CB -0.495 32.048 32.500 0.072 0.000 1.179 130 K HN 0.764 nan 8.250 nan 0.000 0.230 131 I N -1.800 118.731 120.570 -0.065 0.000 3.102 131 I HA 0.339 4.504 4.170 -0.009 0.000 0.310 131 I C -1.397 174.751 176.117 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 3.196 121.993 118.700 0.162 0.000 2.558 132 N HA 0.441 5.175 4.740 -0.009 0.000 0.242 132 N C -2.134 173.520 175.510 0.241 0.000 0.979 132 N CA -1.870 51.282 53.050 0.170 0.000 0.931 132 N CB 1.444 40.021 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 1.345 64.574 63.100 0.215 0.000 0.834 133 P CB 0.237 32.064 31.700 0.212 0.000 0.783 134 K N -1.124 119.387 120.400 0.185 0.000 2.281 134 K HA -0.098 4.216 4.320 -0.009 0.000 0.203 134 K C 0.761 177.430 176.600 0.115 0.000 1.046 134 K CA 1.021 57.389 56.287 0.134 0.000 0.938 134 K CB -0.407 32.151 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 4.787 4.740 -0.009 0.000 0.212 135 N C -1.068 174.290 175.510 -0.252 0.000 1.127 135 N CA 0.276 53.291 53.050 -0.059 0.000 0.834 135 N CB 0.416 38.798 38.487 -0.176 0.000 1.014 135 N HN 0.079 nan 8.380 nan 0.000 0.491 136 Y N -0.408 119.899 120.300 0.011 0.000 2.492 136 Y HA 0.285 4.833 4.550 -0.004 0.000 0.346 136 Y C 0.753 176.663 175.900 0.016 0.000 0.997 136 Y CA -1.466 56.633 58.100 -0.001 0.000 1.025 136 Y CB 0.932 39.384 38.460 -0.013 0.000 1.263 136 Y HN -0.157 nan 8.280 nan 0.000 0.454 137 T N -2.137 112.499 114.554 0.137 0.000 2.795 137 T HA 0.003 4.348 4.350 -0.009 0.000 0.314 137 T C 0.562 175.334 174.700 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 0.532 121.003 120.400 0.118 0.000 2.309 138 D HA -0.057 4.578 4.640 -0.009 0.000 0.212 138 D C 1.826 178.173 176.300 0.077 0.000 0.968 138 D CA 1.283 55.385 54.000 0.169 0.000 0.882 138 D CB -0.107 40.811 40.800 0.198 0.000 0.918 138 D HN 0.945 nan 8.370 nan 0.000 0.503 139 E N -0.111 120.094 120.200 0.009 0.000 2.460 139 E HA -0.016 4.329 4.350 -0.009 0.000 0.200 139 E C 1.137 177.670 176.600 -0.112 0.000 1.011 139 E CA 0.330 56.674 56.400 -0.093 0.000 0.912 139 E CB 0.115 29.779 29.700 -0.060 0.000 0.953 139 E HN -0.143 nan 8.360 nan 0.000 0.494 140 D N 0.701 121.084 120.400 -0.028 0.000 2.149 140 D HA -0.013 4.621 4.640 -0.009 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 0.618 121.800 121.223 -0.069 0.000 2.093 141 L HA -0.107 4.227 4.340 -0.009 0.000 0.208 141 L C 2.422 179.108 176.870 -0.307 0.000 1.085 141 L CA 0.946 55.726 54.840 -0.100 0.000 0.755 141 L CB -0.225 41.917 42.059 0.139 0.000 0.904 141 L HN 0.014 nan 8.230 nan 0.000 0.435 142 E N 0.581 120.358 120.200 -0.704 0.000 2.051 142 E HA -0.262 4.082 4.350 -0.009 0.000 0.192 142 E C 2.148 178.416 176.600 -0.553 0.000 0.991 142 E CA 1.345 56.976 56.400 -1.283 0.000 0.799 142 E CB 0.130 29.049 29.700 -1.302 0.000 0.748 142 E HN 0.327 nan 8.360 nan 0.000 0.449 143 K N 0.138 120.347 120.400 -0.318 0.000 2.044 143 K HA -0.181 4.133 4.320 -0.009 0.000 0.210 143 K C 2.225 178.801 176.600 -0.040 0.000 1.049 143 K CA 1.767 57.968 56.287 -0.143 0.000 0.927 143 K CB -0.230 32.216 32.500 -0.089 0.000 0.713 143 K HN 0.226 nan 8.250 nan 0.000 0.443 144 I N 0.668 121.206 120.570 -0.053 0.000 2.113 144 I HA -0.329 3.836 4.170 -0.009 0.000 0.238 144 I C 2.888 179.088 176.117 0.139 0.000 1.070 144 I CA 1.841 63.171 61.300 0.050 0.000 1.332 144 I CB -0.743 37.142 38.000 -0.193 0.000 1.044 144 I HN 0.365 nan 8.210 nan 0.000 0.402 145 T N 1.234 115.862 114.554 0.124 0.000 2.684 145 T HA -0.226 4.119 4.350 -0.009 0.000 0.267 145 T C 1.945 176.800 174.700 0.258 0.000 1.036 145 T CA 1.447 63.747 62.100 0.333 0.000 1.148 145 T CB -0.458 68.776 68.868 0.611 0.000 0.863 145 T HN 0.426 nan 8.240 nan 0.000 0.436 146 R N 0.158 120.728 120.500 0.116 0.000 2.339 146 R HA 0.170 4.505 4.340 -0.009 0.000 0.199 146 R C 2.318 178.636 176.300 0.030 0.000 1.018 146 R CA 0.766 56.918 56.100 0.087 0.000 1.036 146 R CB -0.306 30.015 30.300 0.036 0.000 0.899 146 R HN 0.322 nan 8.270 nan 0.000 0.473 147 R N 0.378 120.889 120.500 0.019 0.000 2.206 147 R HA 0.064 4.398 4.340 -0.009 0.000 0.198 147 R C 1.434 177.528 176.300 -0.343 0.000 0.986 147 R CA 0.349 56.378 56.100 -0.118 0.000 1.029 147 R CB -0.569 29.719 30.300 -0.019 0.000 0.966 147 R HN 0.198 nan 8.270 nan 0.000 0.487 148 F N 0.725 120.480 119.950 -0.324 0.000 2.259 148 F HA 0.001 4.523 4.527 -0.009 0.000 0.298 148 F C 1.499 177.204 175.800 -0.159 0.000 1.088 148 F CA 1.665 59.466 58.000 -0.331 0.000 1.358 148 F CB -0.284 38.729 39.000 0.022 0.000 1.040 148 F HN -0.015 nan 8.300 nan 0.000 0.505 149 T N 0.772 115.305 114.554 -0.035 0.000 2.737 149 T HA -0.174 4.170 4.350 -0.009 0.000 0.265 149 T C 2.109 176.757 174.700 -0.086 0.000 1.038 149 T CA 1.519 63.598 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 1.234 120.772 119.600 -0.104 0.000 2.117 150 M HA -0.042 4.433 4.480 -0.009 0.000 0.262 150 M C 2.297 178.504 176.300 -0.156 0.000 1.065 150 M CA 1.376 56.612 55.300 -0.106 0.000 1.114 150 M CB -0.998 31.540 32.600 -0.104 0.000 1.361 150 M HN 0.201 nan 8.290 nan 0.000 0.408 151 E N 0.498 120.537 120.200 -0.269 0.000 2.058 151 E HA -0.127 4.217 4.350 -0.009 0.000 0.194 151 E C 2.267 178.717 176.600 -0.249 0.000 0.997 151 E CA 1.137 57.364 56.400 -0.289 0.000 0.801 151 E CB -0.622 28.815 29.700 -0.438 0.000 0.746 151 E HN 0.513 nan 8.360 nan 0.000 0.450 152 L N 0.559 121.585 121.223 -0.328 0.000 2.017 152 L HA -0.155 4.179 4.340 -0.009 0.000 0.208 152 L C 2.643 179.501 176.870 -0.020 0.000 1.073 152 L CA 1.176 55.892 54.840 -0.206 0.000 0.745 152 L CB -0.722 41.169 42.059 -0.280 0.000 0.894 152 L HN 0.059 nan 8.230 nan 0.000 0.432 153 A N 0.459 123.275 122.820 -0.006 0.000 1.873 153 A HA -0.257 4.058 4.320 -0.009 0.000 0.218 153 A C 2.322 179.926 177.584 0.034 0.000 1.193 153 A CA 1.987 54.066 52.037 0.070 0.000 0.629 153 A CB -0.524 18.526 19.000 0.083 0.000 0.826 153 A HN 0.330 nan 8.150 nan 0.000 0.447 154 K N -0.657 119.735 120.400 -0.013 0.000 2.113 154 K HA -0.152 4.162 4.320 -0.009 0.000 0.208 154 K C 0.799 177.407 176.600 0.012 0.000 1.047 154 K CA 1.370 57.648 56.287 -0.016 0.000 0.928 154 K CB -0.126 32.349 32.500 -0.041 0.000 0.716 154 K HN 0.240 nan 8.250 nan 0.000 0.446 155 K N -0.435 119.991 120.400 0.043 0.000 2.437 155 K HA 0.107 4.422 4.320 -0.009 0.000 0.205 155 K C 0.630 177.350 176.600 0.199 0.000 1.026 155 K CA 0.361 56.717 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 1.431 110.292 108.800 0.101 0.000 2.179 156 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.257 156 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.257 156 G C 0.208 175.051 174.900 -0.095 0.000 1.010 156 G CA -0.101 44.995 45.100 -0.005 0.000 0.736 156 G HN 0.321 nan 8.290 nan 0.000 0.513 157 F N -0.022 119.883 119.950 -0.076 0.000 2.660 157 F HA 0.587 5.109 4.527 -0.008 0.000 0.297 157 F C 0.981 176.734 175.800 -0.079 0.000 1.132 157 F CA -0.144 57.810 58.000 -0.077 0.000 1.372 157 F CB 0.494 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 -0.242 120.340 120.570 0.019 0.000 2.731 158 I HA 0.601 4.766 4.170 -0.009 0.000 0.289 158 I C -0.895 175.159 176.117 -0.105 0.000 1.399 158 I CA -0.181 61.087 61.300 -0.054 0.000 1.048 158 I CB 1.454 39.430 38.000 -0.040 0.000 1.345 158 I HN 0.064 nan 8.210 nan 0.000 0.425 159 G N 5.595 114.235 108.800 -0.266 0.000 2.384 159 G HA2 0.256 4.211 3.960 -0.009 0.000 0.300 159 G HA3 0.256 4.211 3.960 -0.009 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 2.354 65.380 63.100 -0.123 0.000 0.865 160 P CB 0.294 31.968 31.700 -0.043 0.000 0.789 161 G N -1.741 107.040 108.800 -0.032 0.000 2.887 161 G HA2 0.050 4.004 3.960 -0.009 0.000 0.211 161 G HA3 0.050 4.004 3.960 -0.009 0.000 0.211 161 G C 1.249 176.133 174.900 -0.027 0.000 1.152 161 G CA 0.558 45.654 45.100 -0.008 0.000 0.769 161 G HN 0.340 nan 8.290 nan 0.000 0.541 162 V N -3.433 116.443 119.914 -0.064 0.000 2.911 162 V HA 0.387 4.501 4.120 -0.009 0.000 0.237 162 V C -0.089 175.942 176.094 -0.104 0.000 1.156 162 V CA 0.604 62.855 62.300 -0.081 0.000 1.180 162 V CB 0.968 32.722 31.823 -0.115 0.000 0.932 162 V HN -0.001 nan 8.190 nan 0.000 0.483 163 D N -0.128 120.190 120.400 -0.137 0.000 2.861 163 D HA 0.419 5.054 4.640 -0.009 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 4.523 4.120 -0.009 0.000 0.275 164 V C -1.993 173.998 176.094 -0.172 0.000 1.021 164 V CA -1.435 60.727 62.300 -0.231 0.000 0.815 164 V CB 1.177 32.813 31.823 -0.312 0.000 1.025 164 V HN 0.383 nan 8.190 nan 0.000 0.448 165 P HA 0.598 nan 4.420 nan 0.000 0.282 165 P C -0.301 176.965 177.300 -0.056 0.000 1.286 165 P CA 0.036 63.108 63.100 -0.046 0.000 0.777 165 P CB 0.713 32.419 31.700 0.009 0.000 1.184 166 A N -1.640 121.160 122.820 -0.033 0.000 2.515 166 A HA 0.613 4.927 4.320 -0.009 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 0.634 32.283 31.700 -0.084 0.000 1.011 168 N N -1.660 116.997 118.700 -0.071 0.000 3.427 168 N HA 0.231 4.966 4.740 -0.009 0.000 0.313 168 N C -1.202 174.286 175.510 -0.037 0.000 1.491 168 N CA -0.665 52.365 53.050 -0.033 0.000 0.870 168 N CB 0.297 38.779 38.487 -0.008 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 4.395 4.480 -0.009 0.000 0.398 169 M C 0.297 176.598 176.300 0.001 0.000 1.685 169 M CA 1.185 56.496 55.300 0.018 0.000 0.988 169 M CB -0.729 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 0.112 115.807 115.700 -0.008 0.000 2.765 170 S HA -0.127 4.338 4.470 -0.009 0.000 0.266 170 S C 0.368 174.919 174.600 -0.083 0.000 1.302 170 S CA 1.367 59.565 58.200 -0.003 0.000 1.274 170 S CB -0.797 62.448 63.200 0.075 0.000 1.559 170 S HN 0.974 nan 8.310 nan 0.000 0.658 171 T N -1.672 112.776 114.554 -0.177 0.000 2.905 171 T HA 0.883 5.228 4.350 -0.009 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 1.928 70.506 68.868 -0.484 0.000 1.200 171 T HN 1.204 nan 8.240 nan 0.000 0.560 172 G N -0.750 107.938 108.800 -0.186 0.000 2.435 172 G HA2 0.324 4.279 3.960 -0.009 0.000 0.296 172 G HA3 0.324 4.279 3.960 -0.009 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 -0.413 119.693 120.200 -0.157 0.000 2.136 173 E HA -0.290 4.054 4.350 -0.009 0.000 0.208 173 E C 2.362 178.813 176.600 -0.248 0.000 1.035 173 E CA 2.075 58.378 56.400 -0.162 0.000 0.838 173 E CB -0.037 29.583 29.700 -0.133 0.000 0.748 173 E HN 0.422 nan 8.360 nan 0.000 0.459 174 R N 0.084 120.380 120.500 -0.341 0.000 2.070 174 R HA -0.167 4.167 4.340 -0.009 0.000 0.233 174 R C 2.233 177.950 176.300 -0.970 0.000 1.137 174 R CA 1.908 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 0.210 nan 8.270 nan 0.000 0.430 175 E N 0.389 120.178 120.200 -0.686 0.000 2.150 175 E HA -0.184 4.161 4.350 -0.009 0.000 0.193 175 E C 1.985 178.508 176.600 -0.130 0.000 0.985 175 E CA 0.799 56.981 56.400 -0.363 0.000 0.814 175 E CB -0.281 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 1.144 120.649 119.600 -0.157 0.000 2.279 176 M HA -0.052 4.423 4.480 -0.009 0.000 0.264 176 M C 2.320 178.599 176.300 -0.036 0.000 1.062 176 M CA 1.002 56.264 55.300 -0.063 0.000 1.099 176 M CB -1.140 31.415 32.600 -0.075 0.000 1.394 176 M HN 0.072 nan 8.290 nan 0.000 0.426 177 S N -0.600 115.021 115.700 -0.132 0.000 2.371 177 S HA -0.105 4.360 4.470 -0.009 0.000 0.224 177 S C 1.669 176.323 174.600 0.090 0.000 1.029 177 S CA 0.688 58.853 58.200 -0.058 0.000 0.978 177 S CB -0.115 62.996 63.200 -0.149 0.000 0.833 177 S HN 0.497 nan 8.310 nan 0.000 0.466 178 W N 1.890 123.231 121.300 0.070 0.000 2.338 178 W HA -0.015 4.640 4.660 -0.008 0.000 0.304 178 W C 2.126 178.699 176.519 0.090 0.000 1.212 178 W CA 0.190 57.584 57.345 0.080 0.000 1.264 178 W CB -1.335 28.180 29.460 0.091 0.000 1.142 178 W HN 0.354 nan 8.180 nan 0.000 0.512 179 I N 0.252 121.009 120.570 0.312 0.000 2.142 179 I HA -0.305 3.860 4.170 -0.009 0.000 0.240 179 I C 2.582 178.810 176.117 0.185 0.000 1.078 179 I CA 1.721 63.156 61.300 0.225 0.000 1.343 179 I CB -1.183 36.915 38.000 0.164 0.000 1.046 179 I HN -0.156 nan 8.210 nan 0.000 0.405 180 A N 0.464 123.375 122.820 0.152 0.000 1.908 180 A HA -0.308 4.007 4.320 -0.009 0.000 0.218 180 A C 1.995 179.674 177.584 0.158 0.000 1.181 180 A CA 2.414 54.538 52.037 0.145 0.000 0.627 180 A CB -0.717 18.380 19.000 0.162 0.000 0.818 180 A HN 0.483 nan 8.150 nan 0.000 0.445 181 D N -1.450 119.060 120.400 0.184 0.000 2.269 181 D HA -0.055 4.580 4.640 -0.009 0.000 0.208 181 D C 1.798 178.172 176.300 0.124 0.000 0.963 181 D CA 1.623 55.722 54.000 0.165 0.000 0.864 181 D CB -0.081 40.831 40.800 0.187 0.000 0.936 181 D HN 0.346 nan 8.370 nan 0.000 0.505 182 T N -0.894 113.745 114.554 0.143 0.000 2.851 182 T HA -0.094 4.250 4.350 -0.009 0.000 0.262 182 T C 1.423 176.161 174.700 0.062 0.000 1.043 182 T CA 0.851 63.008 62.100 0.096 0.000 1.140 182 T CB -0.454 68.480 68.868 0.111 0.000 0.872 182 T HN 0.235 nan 8.240 nan 0.000 0.446 183 Y N 2.217 122.518 120.300 0.002 0.000 2.060 183 Y HA -0.036 4.509 4.550 -0.009 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 4.085 4.320 -0.009 0.000 0.220 184 A C 2.333 179.866 177.584 -0.084 0.000 1.171 184 A CA 2.279 54.247 52.037 -0.116 0.000 0.640 184 A CB -1.120 17.677 19.000 -0.338 0.000 0.811 184 A HN 0.536 nan 8.150 nan 0.000 0.451 185 S N -1.253 114.423 115.700 -0.041 0.000 2.436 185 S HA -0.043 4.422 4.470 -0.009 0.000 0.228 185 S C 1.820 176.378 174.600 -0.069 0.000 1.014 185 S CA 1.442 59.630 58.200 -0.020 0.000 0.950 185 S CB -0.244 62.957 63.200 0.002 0.000 0.784 185 S HN 0.918 nan 8.310 nan 0.000 0.504 186 T N 0.832 115.316 114.554 -0.116 0.000 2.947 186 T HA 0.249 4.594 4.350 -0.009 0.000 0.180 186 T C 1.539 176.136 174.700 -0.173 0.000 0.750 186 T CA -0.048 61.976 62.100 -0.127 0.000 1.687 186 T CB -0.925 67.871 68.868 -0.120 0.000 2.488 186 T HN 0.054 nan 8.240 nan 0.000 0.417 187 I N 2.454 122.850 120.570 -0.289 0.000 2.236 187 I HA 0.024 4.188 4.170 -0.009 0.000 0.249 187 I C 2.511 178.412 176.117 -0.360 0.000 1.102 187 I CA 1.824 62.925 61.300 -0.331 0.000 1.365 187 I CB -0.921 36.797 38.000 -0.471 0.000 1.051 187 I HN 0.687 nan 8.210 nan 0.000 0.420 188 G N -1.388 107.079 108.800 -0.556 0.000 3.284 188 G HA2 -0.073 3.882 3.960 -0.009 0.000 0.236 188 G HA3 -0.073 3.882 3.960 -0.009 0.000 0.236 188 G C 1.347 176.172 174.900 -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 -0.392 118.558 119.070 -0.199 0.000 2.496 189 H HA -0.156 4.394 4.556 -0.009 0.000 0.296 189 H C 0.807 175.843 175.328 -0.486 0.000 1.107 189 H CA 1.297 57.160 56.048 -0.309 0.000 1.263 189 H CB 0.281 29.827 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 4.661 4.550 -0.009 0.000 0.247 190 Y C 0.450 176.299 175.900 -0.084 0.000 1.129 190 Y CA -0.446 57.552 58.100 -0.171 0.000 1.251 190 Y CB 0.694 39.106 38.460 -0.080 0.000 1.176 190 Y HN 0.043 nan 8.280 nan 0.000 0.522 191 D N 1.621 122.050 120.400 0.048 0.000 2.343 191 D HA -0.012 4.623 4.640 -0.009 0.000 0.255 191 D C 1.163 177.506 176.300 0.072 0.000 1.187 191 D CA 0.293 54.341 54.000 0.079 0.000 0.875 191 D CB 0.885 41.754 40.800 0.114 0.000 1.136 191 D HN 0.359 nan 8.370 nan 0.000 0.469 192 I N 3.535 124.157 120.570 0.086 0.000 2.916 192 I HA -0.171 3.993 4.170 -0.009 0.000 0.267 192 I C 0.365 176.625 176.117 0.239 0.000 1.263 192 I CA 0.728 62.098 61.300 0.117 0.000 1.471 192 I CB 0.155 38.190 38.000 0.059 0.000 1.089 192 I HN 0.234 nan 8.210 nan 0.000 0.468 193 N N 0.661 119.464 118.700 0.172 0.000 2.235 193 N HA 0.230 4.964 4.740 -0.009 0.000 0.231 193 N C 1.382 176.956 175.510 0.106 0.000 1.177 193 N CA 0.605 53.741 53.050 0.143 0.000 0.874 193 N CB 0.850 39.399 38.487 0.103 0.000 1.097 193 N HN 0.273 nan 8.380 nan 0.000 0.518 194 A N 0.209 123.097 122.820 0.114 0.000 1.986 194 A HA -0.190 4.124 4.320 -0.009 0.000 0.220 194 A C 1.504 179.065 177.584 -0.039 0.000 1.171 194 A CA 1.419 53.523 52.037 0.111 0.000 0.640 194 A CB -0.639 18.373 19.000 0.019 0.000 0.811 194 A HN 0.355 nan 8.150 nan 0.000 0.451 195 H N -1.323 117.800 119.070 0.088 0.000 2.551 195 H HA 0.362 4.913 4.556 -0.009 0.000 0.266 195 H C 1.759 177.078 175.328 -0.016 0.000 0.977 195 H CA 0.609 56.681 56.048 0.040 0.000 1.163 195 H CB 0.153 29.934 29.762 0.032 0.000 1.381 195 H HN 0.506 nan 8.280 nan 0.000 0.581 196 A N 0.450 123.294 122.820 0.040 0.000 2.370 196 A HA 0.056 4.371 4.320 -0.009 0.000 0.238 196 A C 1.763 179.297 177.584 -0.082 0.000 1.289 196 A CA 0.250 52.281 52.037 -0.010 0.000 0.885 196 A CB -1.000 17.994 19.000 -0.009 0.000 0.961 196 A HN 0.700 nan 8.150 nan 0.000 0.499 197 C N -2.329 116.879 119.300 -0.154 0.000 2.626 197 C HA 0.557 5.011 4.460 -0.009 0.000 0.266 197 C C 0.531 175.373 174.990 -0.248 0.000 1.317 197 C CA -0.104 58.717 59.018 -0.329 0.000 1.716 197 C CB -1.645 25.646 27.740 -0.748 0.000 1.819 197 C HN 0.393 nan 8.230 nan 0.000 0.578 198 V N 0.741 120.575 119.914 -0.132 0.000 3.098 198 V HA 0.626 4.740 4.120 -0.009 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 0.976 115.502 114.554 -0.047 0.000 2.938 199 T HA 0.765 5.110 4.350 -0.009 0.000 0.285 199 T C 0.858 175.540 174.700 -0.030 0.000 1.028 199 T CA 0.033 62.118 62.100 -0.025 0.000 1.005 199 T CB 1.512 70.373 68.868 -0.013 0.000 1.157 199 T HN 2.543 nan 8.240 nan 0.000 0.550 200 G N 0.559 109.343 108.800 -0.027 0.000 2.136 200 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.242 200 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.242 200 G C -0.076 174.792 174.900 -0.052 0.000 0.989 200 G CA 0.125 45.198 45.100 -0.045 0.000 0.682 200 G HN 0.892 nan 8.290 nan 0.000 0.522 201 K N 0.724 121.104 120.400 -0.034 0.000 2.237 201 K HA 0.373 4.687 4.320 -0.009 0.000 0.270 201 K C -2.263 174.312 176.600 -0.043 0.000 1.015 201 K CA -1.655 54.612 56.287 -0.033 0.000 0.949 201 K CB 0.625 33.125 32.500 -0.001 0.000 0.976 201 K HN 0.031 nan 8.250 nan 0.000 0.472 202 P HA -0.076 nan 4.420 nan 0.000 0.268 202 P C 0.891 178.169 177.300 -0.037 0.000 1.208 202 P CA -0.083 62.984 63.100 -0.055 0.000 0.777 202 P CB 0.379 32.044 31.700 -0.059 0.000 0.875 203 I N 1.651 122.200 120.570 -0.034 0.000 2.194 203 I HA -0.238 3.926 4.170 -0.009 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 -1.809 36.184 38.000 -0.011 0.000 1.046 203 I HN 0.403 nan 8.210 nan 0.000 0.413 204 S N 0.108 115.796 115.700 -0.020 0.000 2.474 204 S HA -0.158 4.306 4.470 -0.009 0.000 0.235 204 S C 1.381 175.959 174.600 -0.036 0.000 0.997 204 S CA 0.709 58.896 58.200 -0.021 0.000 0.949 204 S CB -0.305 62.886 63.200 -0.016 0.000 0.766 204 S HN 0.594 nan 8.310 nan 0.000 0.517 205 Q N -0.023 119.753 119.800 -0.040 0.000 2.182 205 Q HA 0.493 4.827 4.340 -0.009 0.000 0.305 205 Q C 0.804 176.765 176.000 -0.065 0.000 0.880 205 Q CA 0.182 55.948 55.803 -0.061 0.000 1.131 205 Q CB 0.865 29.588 28.738 -0.024 0.000 1.237 205 Q HN 0.601 nan 8.270 nan 0.000 0.447 206 G N -0.795 107.969 108.800 -0.060 0.000 2.238 206 G HA2 -0.228 3.727 3.960 -0.009 0.000 0.217 206 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.217 206 G C 0.543 175.435 174.900 -0.012 0.000 0.996 206 G CA -0.516 44.559 45.100 -0.041 0.000 0.632 206 G HN 0.579 nan 8.290 nan 0.000 0.503 207 G N -0.100 108.693 108.800 -0.012 0.000 2.630 207 G HA2 0.423 4.378 3.960 -0.009 0.000 0.236 207 G HA3 0.423 4.378 3.960 -0.009 0.000 0.236 207 G C 0.062 174.969 174.900 0.012 0.000 1.248 207 G CA 0.497 45.594 45.100 -0.005 0.000 0.844 207 G HN 1.059 nan 8.290 nan 0.000 0.588 208 I N -0.389 120.195 120.570 0.025 0.000 2.648 208 I HA 0.349 4.513 4.170 -0.009 0.000 0.304 208 I C 0.387 176.538 176.117 0.057 0.000 1.009 208 I CA -1.196 60.139 61.300 0.059 0.000 1.114 208 I CB 1.676 39.730 38.000 0.090 0.000 1.293 208 I HN 0.720 nan 8.210 nan 0.000 0.449 209 H N 5.908 124.980 119.070 0.003 0.000 3.125 209 H HA 0.200 4.750 4.556 -0.009 0.000 0.310 209 H C 0.914 176.246 175.328 0.006 0.000 0.980 209 H CA 1.335 57.378 56.048 -0.009 0.000 1.422 209 H CB 0.367 30.100 29.762 -0.048 0.000 1.432 209 H HN 0.846 nan 8.280 nan 0.000 0.577 210 G N 4.676 113.173 108.800 -0.506 0.000 2.198 210 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.257 210 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.257 210 G C 1.399 176.271 174.900 -0.046 0.000 1.042 210 G CA 0.422 45.396 45.100 -0.210 0.000 0.791 210 G HN 0.695 nan 8.290 nan 0.000 0.502 211 R N -0.354 120.106 120.500 -0.067 0.000 2.127 211 R HA 0.184 4.518 4.340 -0.009 0.000 0.217 211 R C 2.657 178.901 176.300 -0.092 0.000 1.074 211 R CA 0.937 57.012 56.100 -0.042 0.000 0.991 211 R CB -0.198 30.086 30.300 -0.027 0.000 0.895 211 R HN 0.605 nan 8.270 nan 0.000 0.450 212 I N 0.736 121.221 120.570 -0.140 0.000 2.142 212 I HA -0.258 3.907 4.170 -0.009 0.000 0.240 212 I C 2.091 177.992 176.117 -0.360 0.000 1.078 212 I CA 1.784 62.970 61.300 -0.191 0.000 1.343 212 I CB -0.815 37.081 38.000 -0.174 0.000 1.046 212 I HN 0.130 nan 8.210 nan 0.000 0.405 213 S N 1.464 116.849 115.700 -0.525 0.000 2.515 213 S HA 0.071 4.535 4.470 -0.009 0.000 0.231 213 S C 2.161 176.647 174.600 -0.189 0.000 0.987 213 S CA 0.550 58.251 58.200 -0.830 0.000 0.936 213 S CB -0.356 62.541 63.200 -0.506 0.000 0.766 213 S HN 0.417 nan 8.310 nan 0.000 0.528 214 A N 2.170 124.941 122.820 -0.082 0.000 1.958 214 A HA -0.152 4.162 4.320 -0.009 0.000 0.221 214 A C 2.365 179.971 177.584 0.036 0.000 1.178 214 A CA 2.335 54.385 52.037 0.021 0.000 0.642 214 A CB -1.671 17.336 19.000 0.012 0.000 0.816 214 A HN 0.546 nan 8.150 nan 0.000 0.453 215 T N -0.743 113.815 114.554 0.006 0.000 2.904 215 T HA 0.067 4.411 4.350 -0.009 0.000 0.267 215 T C 1.927 176.667 174.700 0.067 0.000 1.059 215 T CA 1.133 63.245 62.100 0.020 0.000 1.137 215 T CB -0.424 68.447 68.868 0.004 0.000 0.879 215 T HN 0.605 nan 8.240 nan 0.000 0.467 216 G N 1.340 110.213 108.800 0.122 0.000 2.421 216 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.216 216 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.216 216 G C 1.587 176.665 174.900 0.297 0.000 1.171 216 G CA 0.489 45.718 45.100 0.215 0.000 0.775 216 G HN 0.367 nan 8.290 nan 0.000 0.543 217 R N 0.065 120.752 120.500 0.312 0.000 2.117 217 R HA -0.082 4.252 4.340 -0.009 0.000 0.243 217 R C 2.732 179.114 176.300 0.137 0.000 1.143 217 R CA 1.460 57.574 56.100 0.025 0.000 0.968 217 R CB -0.493 29.756 30.300 -0.085 0.000 0.863 217 R HN 0.371 nan 8.270 nan 0.000 0.444 218 G N -0.835 108.045 108.800 0.133 0.000 2.421 218 G HA2 -0.143 3.811 3.960 -0.009 0.000 0.217 218 G HA3 -0.143 3.811 3.960 -0.009 0.000 0.217 218 G C 1.333 176.237 174.900 0.006 0.000 1.143 218 G CA 0.345 45.497 45.100 0.086 0.000 0.784 218 G HN 0.188 nan 8.290 nan 0.000 0.541 219 V N 0.466 120.393 119.914 0.022 0.000 2.358 219 V HA -0.096 4.018 4.120 -0.009 0.000 0.246 219 V C 2.288 178.382 176.094 -0.001 0.000 1.047 219 V CA 1.780 64.072 62.300 -0.012 0.000 1.035 219 V CB -0.525 31.306 31.823 0.015 0.000 0.658 219 V HN 0.410 nan 8.190 nan 0.000 0.452 220 F N 1.181 121.059 119.950 -0.121 0.000 2.069 220 F HA -0.228 4.294 4.527 -0.009 0.000 0.298 220 F C 2.320 178.024 175.800 -0.160 0.000 1.113 220 F CA 2.332 60.194 58.000 -0.229 0.000 1.214 220 F CB -0.802 37.951 39.000 -0.411 0.000 0.978 220 F HN 0.298 nan 8.300 nan 0.000 0.474 221 H N -0.732 118.114 119.070 -0.373 0.000 2.319 221 H HA -0.047 4.504 4.556 -0.009 0.000 0.299 221 H C 2.521 177.724 175.328 -0.209 0.000 1.092 221 H CA 1.361 57.170 56.048 -0.399 0.000 1.302 221 H CB -0.870 28.806 29.762 -0.143 0.000 1.373 221 H HN 0.446 nan 8.280 nan 0.000 0.497 222 G N 0.206 109.015 108.800 0.014 0.000 2.432 222 G HA2 -0.204 3.751 3.960 -0.009 0.000 0.219 222 G HA3 -0.204 3.751 3.960 -0.009 0.000 0.219 222 G C 1.612 176.643 174.900 0.219 0.000 1.135 222 G CA 0.963 46.147 45.100 0.140 0.000 0.767 222 G HN 0.317 nan 8.290 nan 0.000 0.550 223 I N 0.260 120.861 120.570 0.051 0.000 2.233 223 I HA -0.077 4.087 4.170 -0.009 0.000 0.243 223 I C 2.602 178.755 176.117 0.060 0.000 1.093 223 I CA 1.275 62.628 61.300 0.088 0.000 1.380 223 I CB -0.226 37.840 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 -0.261 4.083 4.350 -0.009 0.000 0.197 224 E C 1.784 178.302 176.600 -0.138 0.000 0.997 224 E CA 1.269 57.538 56.400 -0.217 0.000 0.810 224 E CB -0.038 29.405 29.700 -0.429 0.000 0.738 224 E HN 0.454 nan 8.360 nan 0.000 0.467 225 N N -0.982 117.694 118.700 -0.040 0.000 2.459 225 N HA -0.091 4.644 4.740 -0.009 0.000 0.181 225 N C 0.847 176.195 175.510 -0.270 0.000 1.046 225 N CA 0.866 53.844 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 -0.102 119.784 119.950 -0.107 0.000 2.637 226 F HA 0.309 4.830 4.527 -0.009 0.000 0.284 226 F C 1.986 177.730 175.800 -0.094 0.000 1.105 226 F CA -0.355 57.575 58.000 -0.116 0.000 1.356 226 F CB 0.041 38.936 39.000 -0.174 0.000 1.096 226 F HN -0.144 nan 8.300 nan 0.000 0.616 227 I N 0.165 120.747 120.570 0.020 0.000 2.830 227 I HA -0.161 4.004 4.170 -0.009 0.000 0.263 227 I C 0.934 176.960 176.117 -0.151 0.000 1.230 227 I CA 1.413 62.651 61.300 -0.104 0.000 1.480 227 I CB 0.013 37.840 38.000 -0.289 0.000 1.095 227 I HN 0.150 nan 8.210 nan 0.000 0.455 228 E N -0.272 119.840 120.200 -0.148 0.000 2.501 228 E HA 0.030 4.374 4.350 -0.009 0.000 0.200 228 E C 1.192 177.750 176.600 -0.070 0.000 1.016 228 E CA -0.235 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 1.367 120.046 118.700 -0.035 0.000 2.182 229 N HA -0.044 4.690 4.740 -0.009 0.000 0.186 229 N C 0.196 175.709 175.510 0.004 0.000 1.036 229 N CA 1.192 54.237 53.050 -0.009 0.000 0.850 229 N CB 0.228 38.754 38.487 0.064 0.000 1.010 229 N HN 0.081 nan 8.380 nan 0.000 0.432 230 A N 0.367 123.208 122.820 0.034 0.000 1.799 230 A HA -0.067 4.248 4.320 -0.009 0.000 0.229 230 A C 0.709 178.278 177.584 -0.025 0.000 1.331 230 A CA 1.150 53.192 52.037 0.008 0.000 0.677 230 A CB -1.628 17.366 19.000 -0.011 0.000 1.174 230 A HN 0.644 nan 8.150 nan 0.000 0.240 231 S N 0.455 116.130 115.700 -0.041 0.000 5.633 231 S HA -0.034 4.431 4.470 -0.009 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 2.105 122.415 120.300 0.016 0.000 2.201 232 Y HA 0.349 4.894 4.550 -0.009 0.000 0.292 232 Y C 2.779 178.700 175.900 0.034 0.000 1.119 232 Y CA 1.643 59.772 58.100 0.049 0.000 1.127 232 Y CB -0.280 38.255 38.460 0.124 0.000 1.019 232 Y HN 0.251 nan 8.280 nan 0.000 0.514 233 M N -0.205 119.506 119.600 0.185 0.000 2.149 233 M HA -0.228 4.246 4.480 -0.009 0.000 0.261 233 M C 2.149 178.483 176.300 0.058 0.000 1.064 233 M CA 1.514 56.873 55.300 0.099 0.000 1.102 233 M CB -1.343 31.292 32.600 0.059 0.000 1.369 233 M HN 0.178 nan 8.290 nan 0.000 0.408 234 S N 0.834 116.554 115.700 0.034 0.000 2.359 234 S HA -0.098 4.367 4.470 -0.009 0.000 0.224 234 S C 1.985 176.596 174.600 0.018 0.000 1.035 234 S CA 1.287 59.493 58.200 0.012 0.000 1.018 234 S CB -0.464 62.727 63.200 -0.014 0.000 0.876 234 S HN 0.477 nan 8.310 nan 0.000 0.448 235 I N 1.441 122.025 120.570 0.022 0.000 2.286 235 I HA -0.133 4.032 4.170 -0.009 0.000 0.248 235 I C 1.664 177.807 176.117 0.043 0.000 1.115 235 I CA 1.100 62.417 61.300 0.029 0.000 1.392 235 I CB -0.422 37.603 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 4.426 4.340 -0.009 0.000 0.235 236 L C 1.428 178.323 176.870 0.041 0.000 1.149 236 L CA 0.356 55.227 54.840 0.052 0.000 0.887 236 L CB -0.837 41.257 42.059 0.059 0.000 1.021 236 L HN 0.525 nan 8.230 nan 0.000 0.441 237 G N 0.792 109.613 108.800 0.035 0.000 2.283 237 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.280 237 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.280 237 G C 0.139 175.058 174.900 0.031 0.000 1.029 237 G CA 0.525 45.642 45.100 0.029 0.000 0.840 237 G HN 0.373 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 5.033 4.480 -0.009 0.000 0.310 238 M C 0.549 176.864 176.300 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 34.773 32.600 0.040 0.000 1.719 238 M HN 0.299 nan 8.290 nan 0.000 0.479 239 T N -0.881 113.687 114.554 0.024 0.000 2.799 239 T HA 0.539 4.884 4.350 -0.009 0.000 0.286 239 T C -2.661 172.042 174.700 0.003 0.000 0.973 239 T CA -1.854 60.255 62.100 0.015 0.000 1.035 239 T CB 0.727 69.606 68.868 0.019 0.000 0.932 239 T HN 0.242 nan 8.240 nan 0.000 0.469 240 P HA 0.351 nan 4.420 nan 0.000 0.271 240 P C 0.917 178.172 177.300 -0.075 0.000 1.228 240 P CA 1.208 64.280 63.100 -0.047 0.000 0.797 240 P CB -0.137 31.539 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 3.717 3.960 -0.009 0.000 0.553 241 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.553 241 G C -0.052 174.707 174.900 -0.235 0.000 1.439 241 G CA -0.470 44.491 45.100 -0.233 0.000 0.879 241 G HN 0.276 nan 8.290 nan 0.000 0.545 242 F N 1.383 121.409 119.950 0.126 0.000 2.103 242 F HA 0.374 4.896 4.527 -0.009 0.000 0.278 242 F C 3.073 178.944 175.800 0.119 0.000 1.176 242 F CA 2.237 60.320 58.000 0.139 0.000 1.116 242 F CB -1.266 37.854 39.000 0.200 0.000 1.030 242 F HN 1.422 nan 8.300 nan 0.000 0.498 243 G N 0.972 109.976 108.800 0.341 0.000 3.412 243 G HA2 -0.480 3.475 3.960 -0.009 0.000 0.385 243 G HA3 -0.480 3.475 3.960 -0.009 0.000 0.385 243 G C 1.063 176.054 174.900 0.151 0.000 2.040 243 G CA 1.415 46.629 45.100 0.191 0.000 2.281 243 G HN 0.587 nan 8.290 nan 0.000 0.917 244 D N 1.636 122.114 120.400 0.130 0.000 2.348 244 D HA 0.088 4.723 4.640 -0.009 0.000 0.248 244 D C 0.683 177.060 176.300 0.128 0.000 1.142 244 D CA 0.675 54.738 54.000 0.104 0.000 0.904 244 D CB -0.026 40.821 40.800 0.078 0.000 0.901 244 D HN 0.473 nan 8.370 nan 0.000 0.523 245 K N 0.041 120.552 120.400 0.185 0.000 2.267 245 K HA 0.442 4.756 4.320 -0.009 0.000 0.246 245 K C -0.176 176.567 176.600 0.238 0.000 0.954 245 K CA -0.741 55.677 56.287 0.217 0.000 0.824 245 K CB 2.075 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 -1.049 113.634 114.554 0.215 0.000 2.893 246 T HA 0.746 5.090 4.350 -0.009 0.000 0.291 246 T C -0.615 174.237 174.700 0.253 0.000 1.028 246 T CA -0.883 61.315 62.100 0.163 0.000 0.995 246 T CB 0.569 69.476 68.868 0.064 0.000 1.051 246 T HN 0.510 nan 8.240 nan 0.000 0.470 247 F N -0.756 119.234 119.950 0.066 0.000 2.643 247 F HA 0.938 5.459 4.527 -0.009 0.000 0.314 247 F C -0.992 174.828 175.800 0.034 0.000 1.096 247 F CA -1.716 56.316 58.000 0.053 0.000 0.953 247 F CB 1.266 40.301 39.000 0.057 0.000 1.345 247 F HN 0.895 nan 8.300 nan 0.000 0.468 248 A N 1.627 124.531 122.820 0.140 0.000 2.359 248 A HA 0.691 5.005 4.320 -0.009 0.000 0.303 248 A C -1.858 175.807 177.584 0.134 0.000 1.066 248 A CA -0.850 51.200 52.037 0.022 0.000 0.730 248 A CB 1.586 20.569 19.000 -0.029 0.000 1.211 248 A HN 1.391 nan 8.150 nan 0.000 0.439 249 V N 3.327 123.315 119.914 0.124 0.000 2.384 249 V HA 0.485 4.599 4.120 -0.009 0.000 0.287 249 V C -0.051 176.097 176.094 0.090 0.000 1.020 249 V CA -0.416 61.974 62.300 0.150 0.000 0.850 249 V CB 1.335 33.295 31.823 0.229 0.000 0.987 249 V HN 0.984 nan 8.190 nan 0.000 0.436 250 Q N 5.719 125.567 119.800 0.079 0.000 2.307 250 Q HA 0.592 4.926 4.340 -0.009 0.000 0.259 250 Q C 0.052 176.106 176.000 0.090 0.000 0.998 250 Q CA 0.518 56.362 55.803 0.069 0.000 0.923 250 Q CB 0.850 29.624 28.738 0.059 0.000 1.196 250 Q HN 1.577 nan 8.270 nan 0.000 0.416 251 G N 3.982 112.846 108.800 0.108 0.000 3.380 251 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.685 251 G HA3 -0.212 3.743 3.960 -0.009 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 3.892 123.843 119.950 0.002 0.000 2.798 252 F HA 0.515 5.037 4.527 -0.010 0.000 0.291 252 F C 1.241 177.028 175.800 -0.022 0.000 1.174 252 F CA -0.311 57.675 58.000 -0.024 0.000 1.392 252 F CB -0.199 38.775 39.000 -0.043 0.000 0.966 252 F HN 0.669 nan 8.300 nan 0.000 0.509 253 G N 0.729 109.509 108.800 -0.034 0.000 2.546 253 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.239 253 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.239 253 G C 0.858 175.675 174.900 -0.138 0.000 1.476 253 G CA -0.052 44.991 45.100 -0.095 0.000 1.064 253 G HN 0.288 nan 8.290 nan 0.000 0.561 254 N N -1.351 117.314 118.700 -0.059 0.000 2.084 254 N HA -0.160 4.575 4.740 -0.009 0.000 0.190 254 N C 2.361 177.916 175.510 0.075 0.000 1.030 254 N CA 1.899 54.951 53.050 0.004 0.000 0.849 254 N CB -0.111 38.374 38.487 -0.003 0.000 1.012 254 N HN 0.307 nan 8.380 nan 0.000 0.423 255 V N -1.126 118.812 119.914 0.040 0.000 2.446 255 V HA 0.192 4.306 4.120 -0.009 0.000 0.244 255 V C 1.968 178.095 176.094 0.056 0.000 1.039 255 V CA 1.854 64.190 62.300 0.060 0.000 1.045 255 V CB -1.047 30.800 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 3.627 3.960 -0.009 0.000 0.217 256 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.217 256 G C 1.538 176.460 174.900 0.035 0.000 1.218 256 G CA 1.588 46.728 45.100 0.067 0.000 0.787 256 G HN 0.618 nan 8.290 nan 0.000 0.571 257 L N 0.330 121.454 121.223 -0.164 0.000 2.051 257 L HA -0.166 4.169 4.340 -0.009 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 -1.445 117.521 119.070 -0.173 0.000 2.462 258 H HA 0.030 4.580 4.556 -0.009 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 29.669 29.762 -0.169 0.000 1.404 258 H HN 0.368 nan 8.280 nan 0.000 0.544 259 S N 0.364 116.084 115.700 0.033 0.000 2.383 259 S HA -0.167 4.298 4.470 -0.009 0.000 0.227 259 S C 2.113 176.669 174.600 -0.073 0.000 1.026 259 S CA 1.259 59.468 58.200 0.014 0.000 0.981 259 S CB -0.130 63.081 63.200 0.018 0.000 0.818 259 S HN 0.490 nan 8.310 nan 0.000 0.472 260 M N 1.273 120.890 119.600 0.028 0.000 2.254 260 M HA -0.023 4.452 4.480 -0.009 0.000 0.265 260 M C 2.030 178.375 176.300 0.074 0.000 1.066 260 M CA 1.294 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 -0.133 0.000 2.062 261 R HA -0.104 4.230 4.340 -0.009 0.000 0.231 261 R C 2.036 178.219 176.300 -0.194 0.000 1.136 261 R CA 2.265 58.223 56.100 -0.236 0.000 0.948 261 R CB -0.664 29.349 30.300 -0.479 0.000 0.845 261 R HN 0.500 nan 8.270 nan 0.000 0.430 262 Y N 0.894 121.105 120.300 -0.149 0.000 2.145 262 Y HA -0.235 4.310 4.550 -0.009 0.000 0.286 262 Y C 2.387 177.996 175.900 -0.485 0.000 1.145 262 Y CA 0.825 58.688 58.100 -0.395 0.000 1.148 262 Y CB -0.240 37.869 38.460 -0.585 0.000 0.981 262 Y HN 0.013 nan 8.280 nan 0.000 0.507 263 L N -0.762 120.299 121.223 -0.270 0.000 2.012 263 L HA -0.308 4.026 4.340 -0.009 0.000 0.210 263 L C 2.611 179.419 176.870 -0.104 0.000 1.073 263 L CA 1.610 56.199 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 1.747 120.819 119.070 0.003 0.000 2.422 264 H HA -0.198 4.353 4.556 -0.009 0.000 0.298 264 H C 2.197 177.573 175.328 0.080 0.000 1.098 264 H CA 1.929 58.051 56.048 0.124 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 -0.974 119.627 120.500 0.168 0.000 2.313 265 R HA 0.008 4.343 4.340 -0.009 0.000 0.199 265 R C 0.041 176.376 176.300 0.059 0.000 0.958 265 R CA 0.441 56.610 56.100 0.115 0.000 1.047 265 R CB -0.202 30.199 30.300 0.169 0.000 0.955 265 R HN 0.051 nan 8.270 nan 0.000 0.481 266 F N 0.736 120.604 119.950 -0.135 0.000 2.908 266 F HA 0.447 4.969 4.527 -0.009 0.000 0.328 266 F C 1.288 177.110 175.800 0.037 0.000 1.211 266 F CA -0.051 57.931 58.000 -0.029 0.000 1.291 266 F CB 1.210 40.217 39.000 0.011 0.000 0.962 266 F HN 0.326 nan 8.300 nan 0.000 0.505 267 G N 0.896 109.738 108.800 0.070 0.000 4.933 267 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.285 267 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.285 267 G C 0.647 175.604 174.900 0.094 0.000 1.596 267 G CA -0.067 45.080 45.100 0.077 0.000 1.081 267 G HN 0.903 nan 8.290 nan 0.000 0.710 268 A N 1.651 124.596 122.820 0.209 0.000 2.355 268 A HA 0.315 4.630 4.320 -0.009 0.000 0.309 268 A C 0.787 178.597 177.584 0.377 0.000 0.864 268 A CA 2.270 54.482 52.037 0.291 0.000 1.274 268 A CB -0.743 18.373 19.000 0.193 0.000 0.690 268 A HN 1.778 nan 8.150 nan 0.000 0.335 269 K N 2.428 122.983 120.400 0.259 0.000 2.130 269 K HA 0.539 4.854 4.320 -0.009 0.000 0.268 269 K C -0.275 176.144 176.600 -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 3.478 122.461 119.300 -0.528 0.000 2.499 270 C HA 0.210 4.665 4.460 -0.009 0.000 0.386 270 C C 1.192 175.885 174.990 -0.495 0.000 1.293 270 C CA -0.458 57.921 59.018 -1.065 0.000 1.884 270 C CB -0.095 27.232 27.740 -0.688 0.000 2.509 270 C HN 0.827 nan 8.230 nan 0.000 0.566 271 V N 5.008 124.661 119.914 -0.436 0.000 3.661 271 V HA 0.426 4.540 4.120 -0.009 0.000 0.271 271 V C 0.864 176.922 176.094 -0.060 0.000 1.315 271 V CA 1.132 63.317 62.300 -0.192 0.000 1.072 271 V CB 0.226 32.001 31.823 -0.079 0.000 0.830 271 V HN 1.069 nan 8.190 nan 0.000 0.443 272 A N -0.809 121.935 122.820 -0.126 0.000 2.594 272 A HA 0.722 5.036 4.320 -0.009 0.000 0.296 272 A C -1.718 175.788 177.584 -0.130 0.000 1.061 272 A CA -0.346 51.651 52.037 -0.066 0.000 0.689 272 A CB 1.921 20.871 19.000 -0.083 0.000 1.280 272 A HN 0.034 nan 8.150 nan 0.000 0.406 273 V N 0.901 120.740 119.914 -0.124 0.000 2.711 273 V HA 0.755 4.870 4.120 -0.009 0.000 0.304 273 V C 0.488 176.535 176.094 -0.077 0.000 1.097 273 V CA 0.113 62.333 62.300 -0.134 0.000 0.906 273 V CB 1.831 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 2.831 111.624 108.800 -0.012 0.000 2.568 274 G HA2 0.883 4.838 3.960 -0.009 0.000 0.313 274 G HA3 0.883 4.838 3.960 -0.009 0.000 0.313 274 G C -1.054 173.887 174.900 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 -0.885 119.362 120.200 0.077 0.000 2.391 275 E HA 0.292 4.637 4.350 -0.009 0.000 0.256 275 E C 0.971 177.620 176.600 0.083 0.000 0.975 275 E CA -0.726 55.731 56.400 0.096 0.000 0.881 275 E CB 1.254 31.023 29.700 0.114 0.000 1.728 275 E HN 0.291 nan 8.360 nan 0.000 0.446 276 S N 0.470 116.220 115.700 0.082 0.000 2.368 276 S HA -0.097 4.368 4.470 -0.009 0.000 0.225 276 S C 0.709 175.350 174.600 0.069 0.000 1.030 276 S CA 1.207 59.450 58.200 0.073 0.000 0.999 276 S CB -0.061 63.182 63.200 0.071 0.000 0.844 276 S HN 0.352 nan 8.310 nan 0.000 0.459 277 D N 0.926 121.370 120.400 0.073 0.000 2.491 277 D HA 0.448 5.082 4.640 -0.009 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 0.524 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 -0.619 108.228 108.800 0.077 0.000 2.353 278 G HA2 0.103 4.058 3.960 -0.009 0.000 0.308 278 G HA3 0.103 4.058 3.960 -0.009 0.000 0.308 278 G C -0.884 174.072 174.900 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 -0.953 114.820 115.700 0.121 0.000 2.747 279 S HA 0.868 5.333 4.470 -0.009 0.000 0.300 279 S C -0.135 174.548 174.600 0.139 0.000 1.121 279 S CA -0.677 57.594 58.200 0.118 0.000 0.995 279 S CB 1.866 65.162 63.200 0.160 0.000 1.113 279 S HN 0.837 nan 8.310 nan 0.000 0.547 280 I N 0.400 121.035 120.570 0.108 0.000 2.934 280 I HA 0.714 4.879 4.170 -0.009 0.000 0.306 280 I C -2.151 174.097 176.117 0.219 0.000 1.110 280 I CA -0.721 60.656 61.300 0.129 0.000 1.019 280 I CB 2.139 40.139 38.000 0.000 0.000 1.227 280 I HN 0.852 nan 8.210 nan 0.000 0.434 281 W N 7.155 128.458 121.300 0.005 0.000 3.571 281 W HA 0.493 5.147 4.660 -0.009 0.000 0.294 281 W C -2.291 174.224 176.519 -0.006 0.000 1.257 281 W CA -0.659 56.673 57.345 -0.022 0.000 1.206 281 W CB 1.108 30.604 29.460 0.060 0.000 1.325 281 W HN 0.432 nan 8.180 nan 0.000 0.546 282 N N 5.698 123.897 118.700 -0.835 0.000 3.127 282 N HA 0.283 5.018 4.740 -0.009 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 2.086 40.331 38.487 -0.404 0.000 1.583 282 N HN 0.074 nan 8.380 nan 0.000 0.645 283 P HA 0.011 nan 4.420 nan 0.000 0.226 283 P C -0.086 177.095 177.300 -0.198 0.000 1.146 283 P CA 0.940 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 -1.022 119.240 120.400 -0.229 0.000 2.328 284 D HA 0.272 4.907 4.640 -0.009 0.000 0.221 284 D C 0.979 177.212 176.300 -0.112 0.000 1.072 284 D CA 0.568 54.483 54.000 -0.140 0.000 0.850 284 D CB -0.223 40.496 40.800 -0.134 0.000 0.922 284 D HN 0.037 nan 8.370 nan 0.000 0.516 285 G N 0.386 109.101 108.800 -0.141 0.000 2.692 285 G HA2 -0.174 3.781 3.960 -0.009 0.000 0.686 285 G HA3 -0.174 3.781 3.960 -0.009 0.000 0.686 285 G C -0.676 174.176 174.900 -0.079 0.000 1.243 285 G CA -0.866 44.173 45.100 -0.101 0.000 0.782 285 G HN 0.147 nan 8.290 nan 0.000 0.625 286 I N 0.951 121.473 120.570 -0.080 0.000 2.433 286 I HA 0.348 4.513 4.170 -0.009 0.000 0.292 286 I C -0.351 175.719 176.117 -0.077 0.000 1.001 286 I CA -0.732 60.533 61.300 -0.058 0.000 1.119 286 I CB 2.053 39.960 38.000 -0.156 0.000 1.289 286 I HN 0.590 nan 8.210 nan 0.000 0.438 287 D N 8.016 128.386 120.400 -0.050 0.000 2.316 287 D HA 0.255 4.890 4.640 -0.009 0.000 0.245 287 D C -1.780 174.360 176.300 -0.266 0.000 1.171 287 D CA -1.889 52.008 54.000 -0.171 0.000 0.856 287 D CB 1.612 42.391 40.800 -0.035 0.000 1.090 287 D HN 0.154 nan 8.370 nan 0.000 0.476 288 P HA -0.220 nan 4.420 nan 0.000 0.216 288 P C 1.012 178.228 177.300 -0.140 0.000 1.154 288 P CA 1.332 64.291 63.100 -0.235 0.000 0.865 288 P CB 0.248 31.774 31.700 -0.289 0.000 0.789 289 K N 0.462 120.772 120.400 -0.149 0.000 2.062 289 K HA -0.161 4.154 4.320 -0.009 0.000 0.205 289 K C 2.032 178.611 176.600 -0.034 0.000 1.051 289 K CA 1.750 57.992 56.287 -0.075 0.000 0.941 289 K CB -0.745 31.723 32.500 -0.053 0.000 0.719 289 K HN 0.247 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 -0.181 4.164 4.350 -0.009 0.000 0.192 290 E C 2.152 178.734 176.600 -0.029 0.000 0.984 290 E CA 0.879 57.316 56.400 0.062 0.000 0.806 290 E CB -0.530 29.271 29.700 0.168 0.000 0.750 290 E HN 0.275 nan 8.360 nan 0.000 0.458 291 L N 1.286 122.315 121.223 -0.323 0.000 1.994 291 L HA -0.194 4.140 4.340 -0.009 0.000 0.208 291 L C 2.817 179.581 176.870 -0.178 0.000 1.071 291 L CA 2.139 56.537 54.840 -0.737 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 -0.033 120.220 120.200 0.087 0.000 2.049 292 E HA -0.313 4.031 4.350 -0.009 0.000 0.198 292 E C 1.650 178.305 176.600 0.093 0.000 1.007 292 E CA 2.027 58.554 56.400 0.211 0.000 0.809 292 E CB -0.053 29.681 29.700 0.056 0.000 0.749 292 E HN 0.475 nan 8.360 nan 0.000 0.450 293 D N -0.250 120.179 120.400 0.048 0.000 2.190 293 D HA -0.183 4.451 4.640 -0.009 0.000 0.200 293 D C 1.624 177.944 176.300 0.033 0.000 0.992 293 D CA 0.941 54.963 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 1.622 121.507 119.950 -0.108 0.000 2.128 294 F HA -0.143 4.379 4.527 -0.008 0.000 0.295 294 F C 2.240 177.912 175.800 -0.213 0.000 1.100 294 F CA 1.291 59.155 58.000 -0.226 0.000 1.260 294 F CB -0.026 38.908 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 -0.185 4.130 4.320 -0.009 0.000 0.210 295 K C 2.037 178.653 176.600 0.027 0.000 1.049 295 K CA 1.835 58.220 56.287 0.163 0.000 0.929 295 K CB -1.077 31.610 32.500 0.312 0.000 0.714 295 K HN 0.360 nan 8.250 nan 0.000 0.440 296 L N 0.683 121.916 121.223 0.017 0.000 2.349 296 L HA -0.159 4.176 4.340 -0.009 0.000 0.220 296 L C 1.819 178.674 176.870 -0.025 0.000 1.130 296 L CA 1.983 56.818 54.840 -0.009 0.000 0.791 296 L CB -0.469 41.583 42.059 -0.012 0.000 0.918 296 L HN 0.545 nan 8.230 nan 0.000 0.444 297 Q N -2.150 117.599 119.800 -0.086 0.000 2.378 297 Q HA -0.021 4.313 4.340 -0.009 0.000 0.229 297 Q C 1.146 177.252 176.000 0.178 0.000 0.882 297 Q CA 0.672 56.464 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 -1.629 117.261 119.070 -0.301 0.000 2.893 298 H HA 0.440 4.991 4.556 -0.009 0.000 0.270 298 H C 0.806 176.057 175.328 -0.128 0.000 1.095 298 H CA 0.127 55.997 56.048 -0.298 0.000 1.186 298 H CB 0.995 30.379 29.762 -0.629 0.000 1.562 298 H HN 0.258 nan 8.280 nan 0.000 0.536 299 G N 0.997 109.827 108.800 0.050 0.000 2.179 299 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.257 299 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.257 299 G C 0.396 175.359 174.900 0.105 0.000 1.010 299 G CA 1.109 46.249 45.100 0.066 0.000 0.736 299 G HN 0.702 nan 8.290 nan 0.000 0.513 300 T N -1.935 112.708 114.554 0.149 0.000 2.775 300 T HA 0.504 4.848 4.350 -0.009 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 0.819 69.807 68.868 0.201 0.000 1.485 300 T HN 0.949 nan 8.240 nan 0.000 0.494 301 I N 0.427 121.159 120.570 0.270 0.000 3.708 301 I HA 0.489 4.654 4.170 -0.009 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 4.087 125.434 121.223 0.208 0.000 2.562 302 L HA 0.202 4.536 4.340 -0.009 0.000 0.271 302 L C 1.144 178.164 176.870 0.251 0.000 1.167 302 L CA 1.177 56.123 54.840 0.177 0.000 0.917 302 L CB 0.020 42.172 42.059 0.154 0.000 1.187 302 L HN 0.683 nan 8.230 nan 0.000 0.482 303 G N 3.300 112.190 108.800 0.149 0.000 2.148 303 G HA2 -0.283 3.672 3.960 -0.009 0.000 0.203 303 G HA3 -0.283 3.672 3.960 -0.009 0.000 0.203 303 G C -0.060 174.809 174.900 -0.051 0.000 0.993 303 G CA -0.640 44.558 45.100 0.164 0.000 0.661 303 G HN 0.491 nan 8.290 nan 0.000 0.518 304 F N 3.940 123.536 119.950 -0.589 0.000 2.571 304 F HA 0.468 4.989 4.527 -0.009 0.000 0.384 304 F C -1.118 174.405 175.800 -0.461 0.000 1.058 304 F CA -2.219 55.150 58.000 -1.052 0.000 1.200 304 F CB 0.753 39.270 39.000 -0.804 0.000 1.077 304 F HN 0.012 nan 8.300 nan 0.000 0.558 305 P HA 0.068 nan 4.420 nan 0.000 0.232 305 P C -0.649 176.187 177.300 -0.774 0.000 1.738 305 P CA 0.245 63.029 63.100 -0.526 0.000 0.948 305 P CB 0.153 31.675 31.700 -0.297 0.000 1.943 306 K N -0.043 119.829 120.400 -0.881 0.000 2.664 306 K HA 0.470 4.784 4.320 -0.009 0.000 0.151 306 K C -1.064 175.315 176.600 -0.368 0.000 1.259 306 K CA 0.029 55.879 56.287 -0.728 0.000 1.140 306 K CB 0.506 32.311 32.500 -1.158 0.000 1.054 306 K HN 0.222 nan 8.250 nan 0.000 0.463 307 A N 0.859 123.539 122.820 -0.234 0.000 2.530 307 A HA 0.457 4.772 4.320 -0.009 0.000 0.297 307 A C -1.439 176.139 177.584 -0.010 0.000 1.059 307 A CA -0.890 51.091 52.037 -0.093 0.000 0.782 307 A CB 0.786 19.807 19.000 0.034 0.000 1.301 307 A HN 0.089 nan 8.150 nan 0.000 0.394 308 K N 1.808 122.229 120.400 0.035 0.000 2.448 308 K HA 0.213 4.528 4.320 -0.009 0.000 0.278 308 K C -0.061 176.682 176.600 0.239 0.000 1.009 308 K CA 0.275 56.653 56.287 0.153 0.000 0.995 308 K CB 0.493 33.157 32.500 0.274 0.000 0.917 308 K HN 0.589 nan 8.250 nan 0.000 0.481 309 I N 4.966 125.635 120.570 0.165 0.000 2.755 309 I HA -0.117 4.047 4.170 -0.009 0.000 0.303 309 I C 0.319 176.560 176.117 0.206 0.000 1.168 309 I CA 0.041 61.441 61.300 0.166 0.000 1.588 309 I CB -0.800 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 6.641 127.030 120.300 0.149 0.000 2.550 310 Y HA 0.051 4.596 4.550 -0.009 0.000 0.343 310 Y C 0.223 176.124 175.900 0.001 0.000 1.245 310 Y CA 0.233 58.366 58.100 0.054 0.000 1.462 310 Y CB 0.590 39.061 38.460 0.018 0.000 1.340 310 Y HN 0.465 nan 8.280 nan 0.000 0.604 311 E N 2.514 122.506 120.200 -0.346 0.000 2.565 311 E HA 0.408 4.753 4.350 -0.009 0.000 0.343 311 E C -0.424 175.936 176.600 -0.400 0.000 0.968 311 E CA 0.408 56.714 56.400 -0.157 0.000 0.773 311 E CB 0.703 30.359 29.700 -0.072 0.000 1.513 311 E HN 0.767 nan 8.360 nan 0.000 0.384 312 G N 2.159 110.820 108.800 -0.232 0.000 5.181 312 G HA2 0.302 4.257 3.960 -0.009 0.000 0.208 312 G HA3 0.302 4.257 3.960 -0.009 0.000 0.208 312 G C -0.578 174.429 174.900 0.179 0.000 0.786 312 G CA 0.101 45.104 45.100 -0.162 0.000 0.803 312 G HN 1.216 nan 8.290 nan 0.000 0.404 313 S N -1.001 114.852 115.700 0.254 0.000 3.131 313 S HA -0.210 4.255 4.470 -0.009 0.000 0.767 313 S C 0.961 175.659 174.600 0.163 0.000 0.744 313 S CA 0.528 58.836 58.200 0.181 0.000 1.466 313 S CB -1.605 61.654 63.200 0.098 0.000 1.035 313 S HN 1.549 nan 8.310 nan 0.000 0.730 314 I N 4.836 125.434 120.570 0.047 0.000 2.423 314 I HA -0.130 4.034 4.170 -0.009 0.000 0.254 314 I C 2.089 178.162 176.117 -0.073 0.000 1.151 314 I CA 1.860 63.076 61.300 -0.139 0.000 1.421 314 I CB -0.119 37.829 38.000 -0.087 0.000 1.079 314 I HN 0.835 nan 8.210 nan 0.000 0.431 315 L N 0.018 121.245 121.223 0.008 0.000 2.265 315 L HA -0.156 4.179 4.340 -0.009 0.000 0.215 315 L C 1.564 178.457 176.870 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 -1.129 119.092 120.200 0.034 0.000 2.501 316 E HA 0.095 4.440 4.350 -0.009 0.000 0.200 316 E C 0.289 176.898 176.600 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 1.759 121.623 119.914 -0.083 0.000 3.237 317 V HA -0.069 4.045 4.120 -0.009 0.000 0.305 317 V C -0.054 176.009 176.094 -0.052 0.000 1.096 317 V CA 0.314 62.508 62.300 -0.177 0.000 1.130 317 V CB 1.201 32.795 31.823 -0.381 0.000 1.048 317 V HN 0.233 nan 8.190 nan 0.000 0.484 318 D N 2.981 123.366 120.400 -0.024 0.000 2.274 318 D HA 0.561 5.196 4.640 -0.009 0.000 0.239 318 D C -0.499 175.835 176.300 0.056 0.000 1.104 318 D CA -0.212 53.809 54.000 0.034 0.000 0.840 318 D CB 0.640 41.474 40.800 0.058 0.000 1.100 318 D HN 0.880 nan 8.370 nan 0.000 0.477 319 C N 1.992 121.325 119.300 0.056 0.000 3.259 319 C HA 0.433 4.888 4.460 -0.009 0.000 0.344 319 C C 0.546 175.585 174.990 0.082 0.000 1.401 319 C CA -0.722 58.340 59.018 0.073 0.000 1.219 319 C CB 1.106 28.885 27.740 0.064 0.000 1.521 319 C HN 0.589 nan 8.230 nan 0.000 0.455 320 D N 0.537 121.004 120.400 0.112 0.000 2.149 320 D HA 0.161 4.795 4.640 -0.009 0.000 0.206 320 D C 0.333 176.694 176.300 0.103 0.000 0.967 320 D CA 1.564 55.629 54.000 0.108 0.000 0.848 320 D CB 0.216 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 1.201 121.863 120.570 0.154 0.000 2.433 321 I HA 0.234 4.399 4.170 -0.009 0.000 0.292 321 I C -0.838 175.365 176.117 0.143 0.000 1.001 321 I CA -0.950 60.430 61.300 0.134 0.000 1.119 321 I CB 2.509 40.610 38.000 0.168 0.000 1.289 321 I HN -0.195 nan 8.210 nan 0.000 0.438 322 L N 7.944 129.206 121.223 0.065 0.000 2.305 322 L HA 0.577 4.912 4.340 -0.009 0.000 0.284 322 L C -0.810 176.087 176.870 0.046 0.000 1.013 322 L CA -0.037 54.838 54.840 0.059 0.000 0.819 322 L CB 1.031 43.097 42.059 0.011 0.000 1.227 322 L HN 0.452 nan 8.230 nan 0.000 0.417 323 I N 7.436 128.059 120.570 0.088 0.000 2.361 323 I HA 0.309 4.474 4.170 -0.009 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 0.066 0.000 1.205 323 I CB 0.811 38.864 38.000 0.089 0.000 1.406 323 I HN 0.458 nan 8.210 nan 0.000 0.481 324 P HA 0.093 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 0.655 4.970 4.320 -0.009 0.000 0.266 325 A C 0.519 178.142 177.584 0.065 0.000 0.926 325 A CA 0.302 52.377 52.037 0.063 0.000 1.068 325 A CB -0.058 18.983 19.000 0.068 0.000 1.189 325 A HN 0.460 nan 8.150 nan 0.000 0.481 326 A N -0.439 122.420 122.820 0.066 0.000 2.218 326 A HA 0.817 5.132 4.320 -0.009 0.000 0.198 326 A C 0.703 178.330 177.584 0.070 0.000 1.857 326 A CA 0.619 52.696 52.037 0.067 0.000 1.620 326 A CB -0.182 18.858 19.000 0.068 0.000 1.424 326 A HN 0.474 nan 8.150 nan 0.000 0.562 327 S N 0.861 116.600 115.700 0.066 0.000 2.738 327 S HA 0.459 4.924 4.470 -0.009 0.000 0.284 327 S C -0.168 174.459 174.600 0.044 0.000 1.146 327 S CA -0.546 57.694 58.200 0.068 0.000 0.997 327 S CB 0.608 63.844 63.200 0.060 0.000 1.081 327 S HN 0.694 nan 8.310 nan 0.000 0.553 328 E N 0.472 120.682 120.200 0.017 0.000 2.351 328 E HA 0.163 4.507 4.350 -0.009 0.000 0.255 328 E C -0.930 175.584 176.600 -0.143 0.000 1.188 328 E CA -0.654 55.677 56.400 -0.115 0.000 0.940 328 E CB 0.069 29.537 29.700 -0.386 0.000 1.094 328 E HN 0.556 nan 8.360 nan 0.000 0.474 329 K N 0.284 120.556 120.400 -0.213 0.000 3.356 329 K HA -0.265 4.050 4.320 -0.009 0.000 0.270 329 K C 0.546 177.116 176.600 -0.049 0.000 0.901 329 K CA 0.809 57.014 56.287 -0.136 0.000 0.688 329 K CB -1.134 31.258 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 4.470 4.340 -0.009 0.000 0.210 330 Q C -0.161 175.866 176.000 0.045 0.000 0.913 330 Q CA 0.560 56.377 55.803 0.023 0.000 0.911 330 Q CB 0.569 29.330 28.738 0.038 0.000 1.040 330 Q HN 0.360 nan 8.270 nan 0.000 0.521 331 L N 1.932 123.196 121.223 0.068 0.000 2.321 331 L HA 0.360 4.694 4.340 -0.009 0.000 0.272 331 L C 0.006 176.890 176.870 0.023 0.000 1.050 331 L CA -0.071 54.831 54.840 0.102 0.000 0.893 331 L CB 0.272 42.488 42.059 0.261 0.000 1.272 331 L HN 0.167 nan 8.230 nan 0.000 0.435 332 T N -1.573 112.970 114.554 -0.017 0.000 2.852 332 T HA 0.256 4.601 4.350 -0.009 0.000 0.281 332 T C 1.264 175.903 174.700 -0.102 0.000 0.993 332 T CA -0.491 61.577 62.100 -0.052 0.000 0.933 332 T CB 1.366 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 0.176 120.519 120.400 -0.094 0.000 2.026 333 K HA -0.134 4.181 4.320 -0.009 0.000 0.208 333 K C 2.309 178.853 176.600 -0.093 0.000 1.048 333 K CA 1.826 58.047 56.287 -0.110 0.000 0.929 333 K CB -0.750 31.704 32.500 -0.077 0.000 0.713 333 K HN 0.663 nan 8.250 nan 0.000 0.439 334 S N 1.200 116.864 115.700 -0.060 0.000 2.399 334 S HA -0.135 4.329 4.470 -0.009 0.000 0.231 334 S C 1.703 176.281 174.600 -0.037 0.000 1.022 334 S CA 1.397 59.573 58.200 -0.041 0.000 0.983 334 S CB -0.402 62.783 63.200 -0.026 0.000 0.803 334 S HN 0.371 nan 8.310 nan 0.000 0.480 335 N N 1.729 120.405 118.700 -0.040 0.000 2.290 335 N HA 0.175 4.910 4.740 -0.009 0.000 0.179 335 N C 1.835 177.329 175.510 -0.027 0.000 1.016 335 N CA 1.103 54.144 53.050 -0.016 0.000 0.871 335 N CB -0.705 37.786 38.487 0.007 0.000 0.987 335 N HN 0.338 nan 8.380 nan 0.000 0.431 336 A N 1.426 124.166 122.820 -0.133 0.000 1.896 336 A HA -0.131 4.184 4.320 -0.009 0.000 0.220 336 A C -1.038 176.498 177.584 -0.079 0.000 1.206 336 A CA 1.382 53.252 52.037 -0.279 0.000 0.647 336 A CB -1.860 16.795 19.000 -0.574 0.000 0.828 336 A HN 0.302 nan 8.150 nan 0.000 0.455 337 P HA 0.078 nan 4.420 nan 0.000 0.235 337 P C -0.121 177.197 177.300 0.030 0.000 1.670 337 P CA 0.752 63.849 63.100 -0.005 0.000 1.017 337 P CB -0.598 31.090 31.700 -0.020 0.000 1.945 338 R N -2.107 118.435 120.500 0.070 0.000 2.642 338 R HA -0.036 4.298 4.340 -0.009 0.000 0.031 338 R C 0.391 176.749 176.300 0.097 0.000 0.499 338 R CA 0.092 56.235 56.100 0.072 0.000 0.754 338 R CB -1.990 28.337 30.300 0.045 0.000 0.787 338 R HN 0.092 nan 8.270 nan 0.000 0.609 339 V N -0.995 119.013 119.914 0.157 0.000 3.078 339 V HA 0.087 4.202 4.120 -0.009 0.000 0.265 339 V C 1.120 177.263 176.094 0.082 0.000 1.122 339 V CA 1.508 63.896 62.300 0.146 0.000 1.141 339 V CB -0.476 31.478 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 4.127 4.320 -0.009 0.000 0.313 340 K C 0.267 176.894 176.600 0.045 0.000 1.259 340 K CA 1.234 57.554 56.287 0.055 0.000 0.942 340 K CB -2.054 30.472 32.500 0.043 0.000 1.229 340 K HN 1.176 nan 8.250 nan 0.000 0.440 341 A N -0.289 122.552 122.820 0.035 0.000 2.350 341 A HA 0.690 5.004 4.320 -0.009 0.000 0.318 341 A C 0.481 178.060 177.584 -0.008 0.000 1.132 341 A CA -0.659 51.386 52.037 0.013 0.000 0.811 341 A CB 1.048 20.044 19.000 -0.007 0.000 1.313 341 A HN -0.039 nan 8.150 nan 0.000 0.454 342 K N -0.105 120.293 120.400 -0.004 0.000 2.354 342 K HA 0.378 4.692 4.320 -0.009 0.000 0.194 342 K C -0.334 176.236 176.600 -0.050 0.000 1.045 342 K CA 0.854 57.134 56.287 -0.011 0.000 1.026 342 K CB 0.260 32.772 32.500 0.020 0.000 0.866 342 K HN 0.649 nan 8.250 nan 0.000 0.530 343 I N 2.037 122.571 120.570 -0.061 0.000 2.534 343 I HA 0.268 4.433 4.170 -0.009 0.000 0.288 343 I C -0.757 175.284 176.117 -0.128 0.000 1.077 343 I CA -0.679 60.563 61.300 -0.096 0.000 1.051 343 I CB 2.272 40.247 38.000 -0.041 0.000 1.234 343 I HN -0.251 nan 8.210 nan 0.000 0.425 344 I N 5.542 125.983 120.570 -0.215 0.000 2.310 344 I HA 0.327 4.491 4.170 -0.009 0.000 0.287 344 I C 0.580 176.608 176.117 -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 39.003 38.000 -0.399 0.000 1.415 344 I HN 0.578 nan 8.210 nan 0.000 0.480 345 A N 6.344 129.114 122.820 -0.084 0.000 2.415 345 A HA 0.266 4.580 4.320 -0.009 0.000 0.309 345 A C 0.510 178.064 177.584 -0.051 0.000 1.356 345 A CA -0.455 51.539 52.037 -0.072 0.000 0.998 345 A CB -0.208 18.767 19.000 -0.043 0.000 1.145 345 A HN 0.660 nan 8.150 nan 0.000 0.545 346 E N 2.666 122.830 120.200 -0.059 0.000 1.795 346 E HA 0.139 4.483 4.350 -0.009 0.000 0.261 346 E C 1.383 177.973 176.600 -0.016 0.000 1.238 346 E CA 0.144 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 0.843 nan 8.360 nan 0.000 0.418 347 G N 2.998 111.798 108.800 0.000 0.000 2.454 347 G HA2 -0.102 3.853 3.960 -0.009 0.000 0.214 347 G HA3 -0.102 3.853 3.960 -0.009 0.000 0.214 347 G C 0.804 175.720 174.900 0.027 0.000 1.217 347 G CA 0.465 45.570 45.100 0.008 0.000 0.799 347 G HN 0.575 nan 8.290 nan 0.000 0.538 348 A N 0.030 122.877 122.820 0.045 0.000 2.475 348 A HA 0.315 4.630 4.320 -0.009 0.000 0.239 348 A C 0.315 177.951 177.584 0.088 0.000 1.087 348 A CA -0.072 52.005 52.037 0.066 0.000 0.779 348 A CB 0.033 19.076 19.000 0.070 0.000 1.036 348 A HN 0.337 nan 8.150 nan 0.000 0.506 349 N N -0.070 118.708 118.700 0.128 0.000 2.455 349 N HA 0.393 5.128 4.740 -0.009 0.000 0.280 349 N C 0.863 176.530 175.510 0.263 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 3.671 112.645 108.800 0.289 0.000 2.283 350 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.280 350 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.280 350 G C -1.129 173.779 174.900 0.013 0.000 1.029 350 G CA -0.038 45.182 45.100 0.201 0.000 0.840 350 G HN 0.548 nan 8.290 nan 0.000 0.505 351 P HA -0.005 nan 4.420 nan 0.000 0.223 351 P C 0.916 178.253 177.300 0.063 0.000 1.151 351 P CA 2.059 65.185 63.100 0.043 0.000 0.787 351 P CB 0.193 31.930 31.700 0.061 0.000 0.788 352 T N -1.712 112.910 114.554 0.115 0.000 2.824 352 T HA 0.451 4.796 4.350 -0.009 0.000 0.282 352 T C 0.105 174.921 174.700 0.194 0.000 0.993 352 T CA -0.488 61.711 62.100 0.166 0.000 0.967 352 T CB 1.409 70.450 68.868 0.288 0.000 0.960 352 T HN -0.017 nan 8.240 nan 0.000 0.441 353 T N 2.564 117.184 114.554 0.110 0.000 2.816 353 T HA 0.399 4.743 4.350 -0.009 0.000 0.282 353 T C -1.718 173.072 174.700 0.150 0.000 0.993 353 T CA -1.547 60.606 62.100 0.089 0.000 0.994 353 T CB 0.333 69.187 68.868 -0.024 0.000 1.025 353 T HN 0.311 nan 8.240 nan 0.000 0.529 354 P HA -0.162 nan 4.420 nan 0.000 0.213 354 P C 2.032 179.364 177.300 0.053 0.000 1.170 354 P CA 1.125 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 -0.714 119.077 119.800 -0.014 0.000 2.112 355 Q HA -0.192 4.142 4.340 -0.009 0.000 0.206 355 Q C 2.241 178.172 176.000 -0.116 0.000 0.987 355 Q CA 2.099 57.869 55.803 -0.055 0.000 0.858 355 Q CB -1.371 27.327 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 -0.202 4.112 4.320 -0.009 0.000 0.219 356 A C 1.746 179.103 177.584 -0.379 0.000 1.176 356 A CA 1.771 53.572 52.037 -0.393 0.000 0.631 356 A CB -0.366 18.460 19.000 -0.291 0.000 0.814 356 A HN 0.235 nan 8.150 nan 0.000 0.446 357 D N -0.116 120.271 120.400 -0.022 0.000 2.117 357 D HA -0.106 4.529 4.640 -0.009 0.000 0.198 357 D C 1.949 178.285 176.300 0.060 0.000 0.982 357 D CA 1.343 55.415 54.000 0.121 0.000 0.828 357 D CB -0.252 40.635 40.800 0.145 0.000 0.967 357 D HN 0.534 nan 8.370 nan 0.000 0.464 358 K N 0.215 120.616 120.400 0.001 0.000 2.009 358 K HA -0.152 4.163 4.320 -0.009 0.000 0.210 358 K C 2.154 178.743 176.600 -0.018 0.000 1.049 358 K CA 0.882 57.167 56.287 -0.004 0.000 0.929 358 K CB -0.176 32.312 32.500 -0.021 0.000 0.714 358 K HN 0.059 nan 8.250 nan 0.000 0.440 359 I N 0.896 121.406 120.570 -0.099 0.000 2.076 359 I HA -0.256 3.909 4.170 -0.009 0.000 0.237 359 I C 2.138 178.265 176.117 0.017 0.000 1.059 359 I CA 1.579 62.817 61.300 -0.104 0.000 1.317 359 I CB -0.574 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 -0.284 119.673 119.950 0.012 0.000 2.085 360 F HA -0.351 4.171 4.527 -0.009 0.000 0.299 360 F C 2.494 178.299 175.800 0.008 0.000 1.096 360 F CA 0.975 58.980 58.000 0.009 0.000 1.227 360 F CB -0.493 38.509 39.000 0.003 0.000 0.983 360 F HN 0.078 nan 8.300 nan 0.000 0.482 361 L N 0.018 121.359 121.223 0.197 0.000 1.994 361 L HA -0.230 4.104 4.340 -0.009 0.000 0.208 361 L C 2.394 179.317 176.870 0.088 0.000 1.071 361 L CA 1.751 56.660 54.840 0.114 0.000 0.745 361 L CB -0.649 41.456 42.059 0.077 0.000 0.892 361 L HN 0.218 nan 8.230 nan 0.000 0.431 362 E N -0.472 119.770 120.200 0.070 0.000 2.038 362 E HA -0.229 4.115 4.350 -0.009 0.000 0.195 362 E C 2.154 178.791 176.600 0.062 0.000 1.000 362 E CA 0.833 57.264 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 0.796 121.347 120.500 0.086 0.000 2.355 363 R HA -0.081 4.254 4.340 -0.009 0.000 0.219 363 R C 0.389 176.744 176.300 0.091 0.000 1.107 363 R CA 0.355 56.512 56.100 0.096 0.000 1.021 363 R CB -0.663 29.727 30.300 0.150 0.000 0.852 363 R HN 0.359 nan 8.270 nan 0.000 0.475 364 N N 0.322 119.075 118.700 0.088 0.000 2.756 364 N HA -0.193 4.542 4.740 -0.009 0.000 0.248 364 N C -1.034 174.513 175.510 0.061 0.000 1.062 364 N CA 0.273 53.365 53.050 0.070 0.000 0.696 364 N CB -0.755 37.765 38.487 0.054 0.000 0.946 364 N HN 0.184 nan 8.380 nan 0.000 0.548 365 I N 1.254 121.865 120.570 0.067 0.000 2.412 365 I HA 0.281 4.446 4.170 -0.009 0.000 0.296 365 I C 0.683 176.770 176.117 -0.050 0.000 0.987 365 I CA -0.482 60.817 61.300 -0.002 0.000 1.180 365 I CB 1.734 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 6.670 126.219 119.600 -0.085 0.000 2.144 366 M HA 0.382 4.856 4.480 -0.009 0.000 0.356 366 M C -1.393 174.785 176.300 -0.204 0.000 1.217 366 M CA -0.419 54.813 55.300 -0.113 0.000 1.087 366 M CB 0.991 33.538 32.600 -0.087 0.000 1.609 366 M HN 0.308 nan 8.290 nan 0.000 0.467 367 V N 7.543 127.335 119.914 -0.204 0.000 2.313 367 V HA 0.333 4.447 4.120 -0.009 0.000 0.278 367 V C -0.080 175.876 176.094 -0.229 0.000 1.017 367 V CA -0.555 61.611 62.300 -0.222 0.000 0.823 367 V CB 1.040 32.766 31.823 -0.161 0.000 1.010 367 V HN 0.751 nan 8.190 nan 0.000 0.443 368 I N 8.610 129.024 120.570 -0.260 0.000 2.421 368 I HA 0.221 4.386 4.170 -0.009 0.000 0.291 368 I C -1.784 174.251 176.117 -0.137 0.000 1.089 368 I CA -1.591 59.535 61.300 -0.291 0.000 1.354 368 I CB 0.884 38.690 38.000 -0.323 0.000 1.413 368 I HN 0.379 nan 8.210 nan 0.000 0.513 369 P HA -0.023 nan 4.420 nan 0.000 0.268 369 P C -0.013 177.287 177.300 -0.001 0.000 1.205 369 P CA -0.087 62.985 63.100 -0.047 0.000 0.771 369 P CB 0.827 32.497 31.700 -0.051 0.000 0.858 370 D N 3.676 124.078 120.400 0.003 0.000 2.149 370 D HA -0.219 4.415 4.640 -0.009 0.000 0.198 370 D C 1.675 177.981 176.300 0.009 0.000 0.990 370 D CA 1.400 55.408 54.000 0.013 0.000 0.839 370 D CB -1.192 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 -2.859 118.377 121.223 0.023 0.000 2.633 371 L HA 0.055 4.389 4.340 -0.009 0.000 0.235 371 L C 1.681 178.570 176.870 0.032 0.000 1.163 371 L CA 0.763 55.602 54.840 -0.002 0.000 0.859 371 L CB -0.364 41.636 42.059 -0.099 0.000 0.973 371 L HN 0.057 nan 8.230 nan 0.000 0.451 372 Y N -0.769 119.494 120.300 -0.062 0.000 3.011 372 Y HA 0.188 4.732 4.550 -0.009 0.000 0.231 372 Y C 1.928 177.809 175.900 -0.031 0.000 0.983 372 Y CA 0.191 58.261 58.100 -0.051 0.000 1.429 372 Y CB -0.298 38.126 38.460 -0.060 0.000 1.491 372 Y HN -0.097 nan 8.280 nan 0.000 0.444 373 L N 2.000 122.911 121.223 -0.521 0.000 2.129 373 L HA -0.233 4.102 4.340 -0.009 0.000 0.212 373 L C 0.854 177.527 176.870 -0.328 0.000 1.087 373 L CA 2.694 57.214 54.840 -0.533 0.000 0.757 373 L CB -0.580 41.346 42.059 -0.221 0.000 0.896 373 L HN 0.628 nan 8.230 nan 0.000 0.434 374 N N -0.769 117.816 118.700 -0.192 0.000 2.235 374 N HA 0.026 4.761 4.740 -0.009 0.000 0.209 374 N C 0.996 176.451 175.510 -0.092 0.000 1.122 374 N CA 0.585 53.570 53.050 -0.108 0.000 0.845 374 N CB 0.088 38.550 38.487 -0.042 0.000 1.004 374 N HN 0.088 nan 8.380 nan 0.000 0.499 375 A N -0.240 122.500 122.820 -0.133 0.000 2.264 375 A HA 0.266 4.581 4.320 -0.009 0.000 0.207 375 A C 1.938 179.474 177.584 -0.079 0.000 1.196 375 A CA 0.674 52.660 52.037 -0.085 0.000 0.778 375 A CB -1.069 17.889 19.000 -0.070 0.000 0.779 375 A HN 0.431 nan 8.150 nan 0.000 0.483 376 G N -0.235 108.517 108.800 -0.080 0.000 2.408 376 G HA2 0.100 4.054 3.960 -0.009 0.000 0.215 376 G HA3 0.100 4.054 3.960 -0.009 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 0.954 109.732 108.800 -0.037 0.000 2.433 377 G HA2 -0.180 3.775 3.960 -0.009 0.000 0.216 377 G HA3 -0.180 3.775 3.960 -0.009 0.000 0.216 377 G C 1.841 176.722 174.900 -0.032 0.000 1.186 377 G CA 1.732 46.813 45.100 -0.030 0.000 0.779 377 G HN 0.353 nan 8.290 nan 0.000 0.543 378 V N 0.728 120.630 119.914 -0.020 0.000 2.295 378 V HA -0.191 3.923 4.120 -0.009 0.000 0.246 378 V C 2.993 179.081 176.094 -0.010 0.000 1.049 378 V CA 2.385 64.697 62.300 0.020 0.000 1.024 378 V CB -1.499 30.347 31.823 0.038 0.000 0.648 378 V HN 0.344 nan 8.190 nan 0.000 0.447 379 T N 0.796 115.284 114.554 -0.110 0.000 2.684 379 T HA -0.158 4.186 4.350 -0.009 0.000 0.267 379 T C 1.939 176.237 174.700 -0.671 0.000 1.036 379 T CA 1.908 63.830 62.100 -0.297 0.000 1.148 379 T CB -0.355 68.358 68.868 -0.257 0.000 0.863 379 T HN 0.354 nan 8.240 nan 0.000 0.436 380 V N 1.011 120.679 119.914 -0.410 0.000 2.667 380 V HA -0.081 4.033 4.120 -0.009 0.000 0.252 380 V C 2.614 178.632 176.094 -0.126 0.000 1.065 380 V CA 1.310 63.423 62.300 -0.312 0.000 1.083 380 V CB -0.641 31.161 31.823 -0.036 0.000 0.692 380 V HN 0.392 nan 8.190 nan 0.000 0.468 381 S N -1.010 114.656 115.700 -0.056 0.000 2.387 381 S HA -0.146 4.318 4.470 -0.009 0.000 0.226 381 S C 1.909 176.609 174.600 0.167 0.000 1.026 381 S CA 1.151 59.382 58.200 0.052 0.000 0.972 381 S CB -0.337 62.899 63.200 0.059 0.000 0.814 381 S HN 0.722 nan 8.310 nan 0.000 0.477 382 Y N 1.586 121.902 120.300 0.027 0.000 2.274 382 Y HA -0.103 4.441 4.550 -0.009 0.000 0.290 382 Y C 1.510 177.523 175.900 0.188 0.000 1.145 382 Y CA 0.991 59.185 58.100 0.156 0.000 1.203 382 Y CB -0.670 37.750 38.460 -0.067 0.000 0.984 382 Y HN 0.221 nan 8.280 nan 0.000 0.533 383 F N 0.659 120.571 119.950 -0.064 0.000 2.146 383 F HA -0.163 4.358 4.527 -0.009 0.000 0.298 383 F C 2.731 178.484 175.800 -0.078 0.000 1.096 383 F CA 1.432 59.327 58.000 -0.176 0.000 1.275 383 F CB -1.418 37.530 39.000 -0.087 0.000 1.008 383 F HN 0.151 nan 8.300 nan 0.000 0.480 384 Q N 0.327 120.226 119.800 0.166 0.000 2.050 384 Q HA -0.197 4.138 4.340 -0.009 0.000 0.202 384 Q C 2.465 178.510 176.000 0.075 0.000 0.980 384 Q CA 1.539 57.401 55.803 0.099 0.000 0.840 384 Q CB -0.323 28.457 28.738 0.071 0.000 0.898 384 Q HN 0.399 nan 8.270 nan 0.000 0.424 385 I N 0.342 120.983 120.570 0.118 0.000 2.163 385 I HA -0.290 3.874 4.170 -0.009 0.000 0.243 385 I C 1.947 178.109 176.117 0.075 0.000 1.085 385 I CA 0.965 62.334 61.300 0.115 0.000 1.347 385 I CB -0.075 38.062 38.000 0.228 0.000 1.044 385 I HN 0.329 nan 8.210 nan 0.000 0.408 386 L N 1.190 122.446 121.223 0.056 0.000 2.079 386 L HA -0.267 4.068 4.340 -0.009 0.000 0.210 386 L C 2.473 179.333 176.870 -0.017 0.000 1.081 386 L CA 1.831 56.665 54.840 -0.010 0.000 0.752 386 L CB -0.956 41.026 42.059 -0.129 0.000 0.896 386 L HN 0.215 nan 8.230 nan 0.000 0.433 387 K N -0.758 119.640 120.400 -0.003 0.000 1.985 387 K HA -0.187 4.127 4.320 -0.009 0.000 0.210 387 K C 1.926 178.477 176.600 -0.082 0.000 1.047 387 K CA 1.565 57.842 56.287 -0.018 0.000 0.932 387 K CB -0.082 32.425 32.500 0.012 0.000 0.716 387 K HN 0.285 nan 8.250 nan 0.000 0.439 388 N N 1.239 119.887 118.700 -0.087 0.000 2.137 388 N HA -0.187 4.548 4.740 -0.009 0.000 0.190 388 N C 1.857 177.156 175.510 -0.352 0.000 1.017 388 N CA 1.245 54.187 53.050 -0.181 0.000 0.859 388 N CB -0.304 38.139 38.487 -0.073 0.000 1.002 388 N HN 0.262 nan 8.380 nan 0.000 0.428 389 L N 0.529 121.651 121.223 -0.169 0.000 2.027 389 L HA -0.119 4.216 4.340 -0.009 0.000 0.206 389 L C 1.623 178.451 176.870 -0.069 0.000 1.074 389 L CA 1.120 55.898 54.840 -0.102 0.000 0.745 389 L CB -0.546 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 -0.569 118.100 118.700 -0.053 0.000 2.244 390 N HA -0.153 4.582 4.740 -0.009 0.000 0.183 390 N C 0.135 175.720 175.510 0.124 0.000 1.016 390 N CA 0.686 53.754 53.050 0.030 0.000 0.866 390 N CB -0.282 38.188 38.487 -0.027 0.000 0.980 390 N HN 0.328 nan 8.380 nan 0.000 0.430 391 H N -2.840 116.224 119.070 -0.010 0.000 2.862 391 H HA -0.086 4.464 4.556 -0.009 0.000 0.290 391 H C -1.049 174.261 175.328 -0.030 0.000 1.211 391 H CA 0.678 56.718 56.048 -0.012 0.000 1.140 391 H CB -1.955 27.802 29.762 -0.008 0.000 1.341 391 H HN 0.066 nan 8.280 nan 0.000 0.392 392 V N -3.771 116.160 119.914 0.030 0.000 3.077 392 V HA 0.618 4.733 4.120 -0.009 0.000 0.299 392 V C 0.164 176.240 176.094 -0.029 0.000 1.276 392 V CA -0.742 61.550 62.300 -0.013 0.000 0.993 392 V CB 2.486 34.269 31.823 -0.067 0.000 1.076 392 V HN 0.177 nan 8.190 nan 0.000 0.434 393 S N 2.202 117.894 115.700 -0.013 0.000 2.505 393 S HA 0.452 4.916 4.470 -0.009 0.000 0.276 393 S C -0.396 174.196 174.600 -0.013 0.000 1.274 393 S CA -0.257 57.959 58.200 0.025 0.000 1.053 393 S CB 0.182 63.422 63.200 0.066 0.000 0.919 393 S HN 0.834 nan 8.310 nan 0.000 0.490 394 Y N 2.331 122.581 120.300 -0.083 0.000 2.895 394 Y HA 0.217 4.761 4.550 -0.009 0.000 0.334 394 Y C 1.601 177.372 175.900 -0.215 0.000 1.261 394 Y CA 1.996 60.014 58.100 -0.137 0.000 1.560 394 Y CB -0.078 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 3.485 112.031 108.800 -0.423 0.000 2.299 395 G HA2 -0.426 3.529 3.960 -0.009 0.000 0.237 395 G HA3 -0.426 3.529 3.960 -0.009 0.000 0.237 395 G C 1.247 175.127 174.900 -1.699 0.000 1.027 395 G CA 0.626 45.076 45.100 -1.083 0.000 0.619 395 G HN 0.718 nan 8.290 nan 0.000 0.513 396 R N 1.349 121.359 120.500 -0.815 0.000 2.134 396 R HA 0.001 4.336 4.340 -0.009 0.000 0.248 396 R C 2.362 178.462 176.300 -0.334 0.000 1.143 396 R CA 2.648 58.510 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 0.119 4.454 4.340 -0.009 0.000 0.226 397 L C 1.063 177.811 176.870 -0.203 0.000 1.137 397 L CA 1.227 55.938 54.840 -0.216 0.000 0.863 397 L CB -0.134 41.807 42.059 -0.198 0.000 0.985 397 L HN 0.448 nan 8.230 nan 0.000 0.451 398 T N -6.508 107.866 114.554 -0.301 0.000 3.087 398 T HA 0.184 4.529 4.350 -0.009 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 2.414 122.386 119.950 0.038 0.000 2.043 399 F HA -0.105 4.417 4.527 -0.009 0.000 0.297 399 F C 2.712 178.542 175.800 0.050 0.000 1.118 399 F CA 1.562 59.582 58.000 0.033 0.000 1.202 399 F CB -0.102 38.909 39.000 0.018 0.000 0.965 399 F HN 0.117 nan 8.300 nan 0.000 0.482 400 K N -0.471 120.096 120.400 0.279 0.000 2.057 400 K HA -0.251 4.064 4.320 -0.009 0.000 0.206 400 K C 2.113 178.818 176.600 0.173 0.000 1.050 400 K CA 1.461 57.860 56.287 0.187 0.000 0.935 400 K CB -0.538 32.054 32.500 0.154 0.000 0.715 400 K HN 0.286 nan 8.250 nan 0.000 0.439 401 Y N 1.510 121.853 120.300 0.071 0.000 2.224 401 Y HA -0.186 4.359 4.550 -0.009 0.000 0.289 401 Y C 1.975 177.914 175.900 0.065 0.000 1.146 401 Y CA 1.837 59.971 58.100 0.058 0.000 1.182 401 Y CB 0.165 38.640 38.460 0.024 0.000 0.983 401 Y HN 0.201 nan 8.280 nan 0.000 0.524 402 E N -0.271 120.064 120.200 0.225 0.000 2.285 402 E HA -0.180 4.164 4.350 -0.009 0.000 0.194 402 E C 2.227 178.839 176.600 0.020 0.000 0.997 402 E CA 0.439 56.917 56.400 0.130 0.000 0.845 402 E CB -0.012 29.771 29.700 0.139 0.000 0.782 402 E HN 0.451 nan 8.360 nan 0.000 0.491 403 R N 0.663 121.183 120.500 0.033 0.000 2.119 403 R HA -0.108 4.226 4.340 -0.009 0.000 0.222 403 R C 1.255 177.579 176.300 0.039 0.000 1.088 403 R CA 1.638 57.726 56.100 -0.020 0.000 0.984 403 R CB 0.163 30.502 30.300 0.066 0.000 0.884 403 R HN 0.006 nan 8.270 nan 0.000 0.447 404 D N -0.261 120.171 120.400 0.053 0.000 2.137 404 D HA -0.054 4.580 4.640 -0.009 0.000 0.202 404 D C 1.835 178.189 176.300 0.091 0.000 0.970 404 D CA 1.113 55.159 54.000 0.078 0.000 0.837 404 D CB -0.224 40.590 40.800 0.023 0.000 0.981 404 D HN 0.088 nan 8.370 nan 0.000 0.475 405 S N 0.272 115.945 115.700 -0.044 0.000 2.368 405 S HA -0.102 4.362 4.470 -0.009 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 -0.099 0.000 0.838 405 S HN 0.265 nan 8.310 nan 0.000 0.462 406 N N -0.547 118.160 118.700 0.012 0.000 2.166 406 N HA -0.079 4.656 4.740 -0.009 0.000 0.186 406 N C 1.384 176.896 175.510 0.004 0.000 1.019 406 N CA 1.297 54.355 53.050 0.013 0.000 0.856 406 N CB -0.197 38.255 38.487 -0.059 0.000 0.993 406 N HN 0.461 nan 8.380 nan 0.000 0.426 407 Y N -0.476 119.843 120.300 0.032 0.000 2.352 407 Y HA -0.141 4.403 4.550 -0.009 0.000 0.292 407 Y C 1.842 177.692 175.900 -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 0.139 0.000 2.482 408 H HA -0.055 4.496 4.556 -0.009 0.000 0.286 408 H C 2.073 177.432 175.328 0.052 0.000 1.017 408 H CA 0.758 56.848 56.048 0.070 0.000 1.322 408 H CB 0.209 29.984 29.762 0.022 0.000 1.426 408 H HN 0.265 nan 8.280 nan 0.000 0.546 409 L N -0.201 121.122 121.223 0.167 0.000 2.023 409 L HA -0.148 4.187 4.340 -0.009 0.000 0.205 409 L C 1.638 178.556 176.870 0.079 0.000 1.073 409 L CA 0.813 55.713 54.840 0.099 0.000 0.745 409 L CB -0.103 42.000 42.059 0.073 0.000 0.900 409 L HN 0.207 nan 8.230 nan 0.000 0.435 410 L N -0.475 120.799 121.223 0.084 0.000 1.990 410 L HA -0.282 4.052 4.340 -0.009 0.000 0.213 410 L C 2.552 179.468 176.870 0.076 0.000 1.072 410 L CA 2.130 57.012 54.840 0.070 0.000 0.755 410 L CB -0.874 41.252 42.059 0.112 0.000 0.889 410 L HN 0.415 nan 8.230 nan 0.000 0.432 411 M N -1.409 118.249 119.600 0.096 0.000 2.346 411 M HA -0.155 4.320 4.480 -0.009 0.000 0.263 411 M C 2.235 178.579 176.300 0.074 0.000 1.064 411 M CA 1.414 56.762 55.300 0.079 0.000 1.083 411 M CB -0.405 32.240 32.600 0.075 0.000 1.399 411 M HN 0.145 nan 8.290 nan 0.000 0.435 412 S N -0.748 115.000 115.700 0.079 0.000 2.406 412 S HA -0.074 4.390 4.470 -0.009 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 0.916 120.854 119.914 0.040 0.000 2.453 413 V HA -0.138 3.977 4.120 -0.009 0.000 0.247 413 V C 2.125 178.244 176.094 0.042 0.000 1.048 413 V CA 1.938 64.259 62.300 0.034 0.000 1.049 413 V CB -0.833 31.005 31.823 0.026 0.000 0.672 413 V HN 0.471 nan 8.190 nan 0.000 0.457 414 Q N 0.495 120.322 119.800 0.044 0.000 1.975 414 Q HA -0.265 4.070 4.340 -0.009 0.000 0.205 414 Q C 2.323 178.348 176.000 0.042 0.000 0.990 414 Q CA 2.730 58.559 55.803 0.045 0.000 0.845 414 Q CB -0.441 28.321 28.738 0.040 0.000 0.913 414 Q HN 0.781 nan 8.270 nan 0.000 0.420 415 E N -0.057 120.165 120.200 0.037 0.000 2.130 415 E HA -0.210 4.135 4.350 -0.009 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 0.755 116.466 115.700 0.018 0.000 2.344 416 S HA -0.104 4.361 4.470 -0.009 0.000 0.217 416 S C 2.032 176.624 174.600 -0.014 0.000 1.033 416 S CA 0.817 59.016 58.200 -0.002 0.000 1.017 416 S CB -0.182 63.022 63.200 0.006 0.000 0.941 416 S HN 0.183 nan 8.310 nan 0.000 0.430 417 L N 1.266 122.514 121.223 0.042 0.000 2.127 417 L HA -0.131 4.203 4.340 -0.009 0.000 0.211 417 L C 2.406 179.353 176.870 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 4.129 4.350 -0.009 0.000 0.195 418 E C 2.115 178.728 176.600 0.022 0.000 0.995 418 E CA 1.015 57.456 56.400 0.068 0.000 0.836 418 E CB 0.092 29.818 29.700 0.043 0.000 0.763 418 E HN 0.581 nan 8.360 nan 0.000 0.491 419 R N 0.235 120.715 120.500 -0.034 0.000 2.189 419 R HA 0.088 4.422 4.340 -0.009 0.000 0.203 419 R C 2.079 178.294 176.300 -0.142 0.000 1.012 419 R CA 0.339 56.403 56.100 -0.060 0.000 1.015 419 R CB -0.073 30.199 30.300 -0.047 0.000 0.938 419 R HN -0.186 nan 8.270 nan 0.000 0.472 420 K N 1.620 121.836 120.400 -0.308 0.000 2.026 420 K HA -0.035 4.280 4.320 -0.009 0.000 0.208 420 K C 0.157 176.386 176.600 -0.617 0.000 1.048 420 K CA 1.246 57.164 56.287 -0.614 0.000 0.929 420 K CB -0.143 31.665 32.500 -1.153 0.000 0.713 420 K HN 0.349 nan 8.250 nan 0.000 0.439 421 F N 0.922 120.903 119.950 0.052 0.000 2.975 421 F HA 0.318 4.839 4.527 -0.009 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 -0.254 38.806 39.000 0.100 0.000 1.071 421 F HN 0.065 nan 8.300 nan 0.000 0.516 422 G N 1.419 110.305 108.800 0.143 0.000 2.710 422 G HA2 -0.462 3.493 3.960 -0.009 0.000 1.014 422 G HA3 -0.462 3.493 3.960 -0.009 0.000 1.014 422 G C 1.395 176.352 174.900 0.095 0.000 1.220 422 G CA 1.008 46.169 45.100 0.101 0.000 0.825 422 G HN 0.445 nan 8.290 nan 0.000 0.779 423 K N -0.395 120.055 120.400 0.084 0.000 2.152 423 K HA -0.177 4.137 4.320 -0.009 0.000 0.206 423 K C 2.263 178.903 176.600 0.067 0.000 1.048 423 K CA 2.351 58.676 56.287 0.063 0.000 0.933 423 K CB -0.467 32.068 32.500 0.059 0.000 0.721 423 K HN 0.754 nan 8.250 nan 0.000 0.447 424 H N -1.102 117.999 119.070 0.052 0.000 2.270 424 H HA -0.070 4.481 4.556 -0.009 0.000 0.299 424 H C 1.780 177.134 175.328 0.042 0.000 1.077 424 H CA 1.953 58.028 56.048 0.046 0.000 1.294 424 H CB -0.661 29.132 29.762 0.052 0.000 1.371 424 H HN 0.285 nan 8.280 nan 0.000 0.491 425 G N 0.099 108.357 108.800 -0.904 0.000 2.516 425 G HA2 0.014 3.968 3.960 -0.009 0.000 0.221 425 G HA3 0.014 3.968 3.960 -0.009 0.000 0.221 425 G C 1.010 175.726 174.900 -0.306 0.000 1.107 425 G CA 1.135 45.790 45.100 -0.742 0.000 0.747 425 G HN 0.998 nan 8.290 nan 0.000 0.567 426 G N -1.017 107.678 108.800 -0.176 0.000 2.512 426 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.254 426 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.254 426 G C 0.095 174.966 174.900 -0.048 0.000 1.199 426 G CA 0.267 45.317 45.100 -0.084 0.000 0.941 426 G HN 1.101 nan 8.290 nan 0.000 0.569 427 T N 0.191 114.725 114.554 -0.034 0.000 2.837 427 T HA 0.621 4.966 4.350 -0.009 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 3.827 124.398 120.570 0.002 0.000 2.479 428 I HA 0.303 4.468 4.170 -0.009 0.000 0.279 428 I C -2.462 173.662 176.117 0.012 0.000 1.102 428 I CA -2.546 58.756 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 0.162 63.269 63.100 0.012 0.000 0.780 429 P CB 0.303 32.006 31.700 0.006 0.000 0.789 430 I N 4.671 125.259 120.570 0.030 0.000 2.331 430 I HA 0.357 4.522 4.170 -0.009 0.000 0.292 430 I C 0.046 176.197 176.117 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 4.608 4.120 -0.009 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 0.285 nan 4.420 nan 0.000 0.268 432 P C -0.098 177.303 177.300 0.168 0.000 1.205 432 P CA 0.027 63.274 63.100 0.245 0.000 0.771 432 P CB 0.302 32.245 31.700 0.405 0.000 0.858 433 T N -0.882 113.761 114.554 0.147 0.000 2.701 433 T HA 0.262 4.606 4.350 -0.009 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 0.304 69.219 68.868 0.079 0.000 1.007 433 T HN 0.329 nan 8.240 nan 0.000 0.532 434 A N 0.513 123.379 122.820 0.078 0.000 1.933 434 A HA -0.041 4.274 4.320 -0.009 0.000 0.218 434 A C 2.207 179.830 177.584 0.064 0.000 1.175 434 A CA 1.716 53.789 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 -0.995 119.254 120.200 0.081 0.000 2.072 435 E HA -0.123 4.221 4.350 -0.009 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 0.631 nan 8.360 nan 0.000 0.452 436 F N 1.536 121.483 119.950 -0.006 0.000 2.293 436 F HA -0.141 4.381 4.527 -0.009 0.000 0.300 436 F C 2.042 177.822 175.800 -0.033 0.000 1.086 436 F CA 1.099 59.086 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 0.506 120.284 119.800 -0.037 0.000 2.096 437 Q HA -0.199 4.136 4.340 -0.009 0.000 0.204 437 Q C 1.835 177.731 176.000 -0.173 0.000 0.982 437 Q CA 1.819 57.554 55.803 -0.113 0.000 0.850 437 Q CB -0.590 28.147 28.738 -0.002 0.000 0.901 437 Q HN 0.427 nan 8.270 nan 0.000 0.422 438 D N 0.143 120.474 120.400 -0.114 0.000 2.087 438 D HA -0.154 4.480 4.640 -0.009 0.000 0.192 438 D C 1.753 177.953 176.300 -0.168 0.000 0.993 438 D CA 1.187 55.123 54.000 -0.107 0.000 0.828 438 D CB -0.205 40.563 40.800 -0.052 0.000 0.968 438 D HN 0.183 nan 8.370 nan 0.000 0.448 439 R N 0.262 120.633 120.500 -0.215 0.000 2.339 439 R HA 0.138 4.473 4.340 -0.009 0.000 0.199 439 R C 2.209 178.245 176.300 -0.441 0.000 1.018 439 R CA -0.143 55.806 56.100 -0.252 0.000 1.036 439 R CB -0.055 30.152 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 3.864 4.170 -0.009 0.000 0.248 440 I C 1.058 176.972 176.117 -0.337 0.000 1.111 440 I CA 1.532 62.428 61.300 -0.673 0.000 1.382 440 I CB 0.088 37.681 38.000 -0.679 0.000 1.060 440 I HN 0.156 nan 8.210 nan 0.000 0.418 441 S N -0.088 115.511 115.700 -0.167 0.000 2.548 441 S HA 0.300 4.765 4.470 -0.009 0.000 0.215 441 S C 0.537 175.221 174.600 0.140 0.000 0.976 441 S CA 0.553 58.763 58.200 0.017 0.000 0.908 441 S CB 0.468 63.696 63.200 0.046 0.000 0.781 441 S HN 0.733 nan 8.310 nan 0.000 0.519 442 G N 1.041 109.869 108.800 0.048 0.000 2.541 442 G HA2 0.252 4.206 3.960 -0.009 0.000 0.686 442 G HA3 0.252 4.206 3.960 -0.009 0.000 0.686 442 G C -0.412 174.565 174.900 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 5.103 4.320 -0.009 0.000 0.242 443 A C 1.091 178.768 177.584 0.156 0.000 1.075 443 A CA 1.233 53.285 52.037 0.026 0.000 0.777 443 A CB 0.215 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 0.203 115.947 115.700 0.073 0.000 2.766 444 S HA 0.408 4.873 4.470 -0.009 0.000 0.307 444 S C 0.906 175.479 174.600 -0.045 0.000 1.121 444 S CA 0.122 58.431 58.200 0.182 0.000 0.980 444 S CB 1.047 64.322 63.200 0.125 0.000 1.159 444 S HN 0.828 nan 8.310 nan 0.000 0.546 445 E N 0.830 121.043 120.200 0.021 0.000 2.097 445 E HA -0.264 4.081 4.350 -0.009 0.000 0.196 445 E C 1.864 178.339 176.600 -0.209 0.000 1.000 445 E CA 1.565 57.923 56.400 -0.069 0.000 0.804 445 E CB -0.204 29.513 29.700 0.027 0.000 0.740 445 E HN 0.687 nan 8.360 nan 0.000 0.454 446 K N 0.155 120.369 120.400 -0.310 0.000 2.057 446 K HA -0.181 4.133 4.320 -0.009 0.000 0.207 446 K C 1.688 177.958 176.600 -0.549 0.000 1.049 446 K CA 1.859 57.760 56.287 -0.643 0.000 0.931 446 K CB 0.005 31.986 32.500 -0.866 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 4.452 4.640 -0.009 0.000 0.195 447 D C 2.013 178.170 176.300 -0.238 0.000 0.989 447 D CA 1.147 55.022 54.000 -0.208 0.000 0.827 447 D CB -0.257 40.455 40.800 -0.147 0.000 0.966 447 D HN 0.221 nan 8.370 nan 0.000 0.456 448 I N 0.669 121.012 120.570 -0.379 0.000 2.226 448 I HA -0.241 3.924 4.170 -0.009 0.000 0.245 448 I C 2.453 178.346 176.117 -0.373 0.000 1.100 448 I CA 0.698 61.703 61.300 -0.491 0.000 1.374 448 I CB -0.013 37.481 38.000 -0.843 0.000 1.057 448 I HN -0.150 nan 8.210 nan 0.000 0.413 449 V N 0.144 119.907 119.914 -0.251 0.000 2.233 449 V HA -0.383 3.732 4.120 -0.009 0.000 0.247 449 V C 2.291 178.499 176.094 0.190 0.000 1.050 449 V CA 2.424 64.749 62.300 0.042 0.000 1.010 449 V CB -1.055 30.821 31.823 0.089 0.000 0.637 449 V HN 0.499 nan 8.190 nan 0.000 0.444 450 H N 0.387 119.494 119.070 0.061 0.000 2.319 450 H HA -0.148 4.402 4.556 -0.009 0.000 0.299 450 H C 2.513 177.874 175.328 0.054 0.000 1.092 450 H CA 1.581 57.675 56.048 0.077 0.000 1.302 450 H CB -0.037 29.756 29.762 0.052 0.000 1.373 450 H HN 0.596 nan 8.280 nan 0.000 0.497 451 S N 0.012 115.787 115.700 0.125 0.000 2.414 451 S HA -0.034 4.431 4.470 -0.009 0.000 0.227 451 S C 2.387 177.029 174.600 0.071 0.000 1.022 451 S CA 0.579 58.817 58.200 0.062 0.000 0.958 451 S CB -0.442 62.755 63.200 -0.004 0.000 0.797 451 S HN 0.467 nan 8.310 nan 0.000 0.493 452 G N 2.164 110.993 108.800 0.049 0.000 2.421 452 G HA2 -0.116 3.838 3.960 -0.009 0.000 0.216 452 G HA3 -0.116 3.838 3.960 -0.009 0.000 0.216 452 G C 1.358 176.480 174.900 0.370 0.000 1.171 452 G CA 1.041 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 4.442 4.340 -0.009 0.000 0.208 453 L C 3.144 179.993 176.870 -0.036 0.000 1.071 453 L CA 2.225 57.165 54.840 0.167 0.000 0.745 453 L CB -1.011 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 3.964 4.320 -0.009 0.000 0.218 454 A C 2.363 179.887 177.584 -0.099 0.000 1.188 454 A CA 2.244 54.054 52.037 -0.379 0.000 0.631 454 A CB -1.402 17.483 19.000 -0.193 0.000 0.822 454 A HN 0.675 nan 8.150 nan 0.000 0.447 455 Y N 1.170 121.429 120.300 -0.068 0.000 2.181 455 Y HA -0.204 4.340 4.550 -0.009 0.000 0.288 455 Y C 2.920 178.823 175.900 0.005 0.000 1.146 455 Y CA 2.672 60.761 58.100 -0.019 0.000 1.164 455 Y CB -0.553 37.913 38.460 0.011 0.000 0.982 455 Y HN 0.429 nan 8.280 nan 0.000 0.515 456 T N -1.740 112.882 114.554 0.113 0.000 2.857 456 T HA -0.134 4.210 4.350 -0.009 0.000 0.266 456 T C 1.794 176.480 174.700 -0.023 0.000 1.048 456 T CA 1.352 63.456 62.100 0.007 0.000 1.139 456 T CB -0.284 68.676 68.868 0.153 0.000 0.874 456 T HN 0.250 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 0.104 4.578 4.480 -0.009 0.000 0.264 457 M C 2.266 178.621 176.300 0.092 0.000 1.062 457 M CA 1.137 56.472 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 4.231 4.350 -0.009 0.000 0.190 458 E C 2.141 178.652 176.600 -0.149 0.000 0.969 458 E CA 0.517 56.863 56.400 -0.090 0.000 0.815 458 E CB -0.007 29.625 29.700 -0.115 0.000 0.776 458 E HN 0.418 nan 8.360 nan 0.000 0.457 459 R N 0.358 120.705 120.500 -0.255 0.000 2.103 459 R HA -0.116 4.218 4.340 -0.009 0.000 0.242 459 R C 2.411 178.615 176.300 -0.160 0.000 1.142 459 R CA 2.028 57.958 56.100 -0.283 0.000 0.960 459 R CB -0.125 29.888 30.300 -0.479 0.000 0.858 459 R HN 0.036 nan 8.270 nan 0.000 0.439 460 S N 0.215 115.862 115.700 -0.089 0.000 2.368 460 S HA -0.091 4.374 4.470 -0.009 0.000 0.224 460 S C 1.975 176.464 174.600 -0.186 0.000 1.029 460 S CA 1.000 59.171 58.200 -0.048 0.000 0.988 460 S CB -0.192 63.084 63.200 0.127 0.000 0.838 460 S HN 0.569 nan 8.310 nan 0.000 0.462 461 A N 2.357 125.056 122.820 -0.202 0.000 1.883 461 A HA -0.177 4.138 4.320 -0.009 0.000 0.217 461 A C 2.157 179.559 177.584 -0.303 0.000 1.186 461 A CA 1.541 53.359 52.037 -0.364 0.000 0.624 461 A CB -0.552 18.310 19.000 -0.230 0.000 0.822 461 A HN 0.460 nan 8.150 nan 0.000 0.444 462 R N -0.564 119.802 120.500 -0.224 0.000 2.083 462 R HA -0.180 4.154 4.340 -0.009 0.000 0.237 462 R C 2.456 178.683 176.300 -0.122 0.000 1.137 462 R CA 1.752 57.749 56.100 -0.173 0.000 0.951 462 R CB -0.463 29.754 30.300 -0.138 0.000 0.851 462 R HN 0.694 nan 8.270 nan 0.000 0.434 463 Q N 0.387 120.120 119.800 -0.111 0.000 2.170 463 Q HA -0.121 4.213 4.340 -0.009 0.000 0.203 463 Q C 2.180 178.145 176.000 -0.059 0.000 0.976 463 Q CA 1.184 56.945 55.803 -0.070 0.000 0.858 463 Q CB -0.099 28.604 28.738 -0.059 0.000 0.907 463 Q HN 0.420 nan 8.270 nan 0.000 0.433 464 I N 0.152 120.660 120.570 -0.103 0.000 2.163 464 I HA -0.297 3.868 4.170 -0.009 0.000 0.240 464 I C 2.358 178.474 176.117 -0.002 0.000 1.081 464 I CA 1.154 62.409 61.300 -0.076 0.000 1.353 464 I CB -0.168 37.735 38.000 -0.162 0.000 1.054 464 I HN 0.276 nan 8.210 nan 0.000 0.407 465 M N -0.219 119.373 119.600 -0.013 0.000 2.080 465 M HA -0.265 4.210 4.480 -0.009 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 32.193 32.600 0.008 0.000 1.342 465 M HN 0.044 nan 8.290 nan 0.000 0.405 466 R N -0.183 120.321 120.500 0.007 0.000 2.094 466 R HA -0.140 4.195 4.340 -0.009 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 -0.883 29.407 30.300 -0.016 0.000 0.850 466 R HN 0.347 nan 8.270 nan 0.000 0.433 467 T N 0.069 114.654 114.554 0.052 0.000 2.708 467 T HA -0.135 4.210 4.350 -0.009 0.000 0.266 467 T C 1.796 176.594 174.700 0.164 0.000 1.037 467 T CA 1.364 63.537 62.100 0.121 0.000 1.146 467 T CB -0.447 68.489 68.868 0.114 0.000 0.865 467 T HN 0.436 nan 8.240 nan 0.000 0.435 468 A N 2.196 125.096 122.820 0.133 0.000 1.908 468 A HA -0.136 4.178 4.320 -0.009 0.000 0.218 468 A C 2.370 180.026 177.584 0.120 0.000 1.181 468 A CA 1.667 53.794 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 -0.770 118.877 119.600 0.077 0.000 2.059 469 M HA -0.161 4.313 4.480 -0.009 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 -1.143 31.445 32.600 -0.020 0.000 1.320 469 M HN 0.467 nan 8.290 nan 0.000 0.408 470 K N 0.109 120.465 120.400 -0.074 0.000 2.089 470 K HA -0.202 4.113 4.320 -0.009 0.000 0.210 470 K C 1.306 177.674 176.600 -0.387 0.000 1.048 470 K CA 1.871 58.009 56.287 -0.248 0.000 0.926 470 K CB -0.147 32.157 32.500 -0.326 0.000 0.714 470 K HN 0.339 nan 8.250 nan 0.000 0.448 471 Y N -0.120 120.174 120.300 -0.011 0.000 2.485 471 Y HA 0.204 4.748 4.550 -0.009 0.000 0.260 471 Y C 0.334 176.229 175.900 -0.008 0.000 1.173 471 Y CA -0.216 57.876 58.100 -0.014 0.000 1.252 471 Y CB 0.362 38.810 38.460 -0.020 0.000 1.123 471 Y HN 0.161 nan 8.280 nan 0.000 0.524 472 N N 0.709 119.457 118.700 0.081 0.000 2.741 472 N HA -0.232 4.503 4.740 -0.009 0.000 0.250 472 N C 0.359 175.913 175.510 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 -0.007 4.327 4.340 -0.009 0.000 0.235 473 L C 2.029 178.950 176.870 0.085 0.000 1.163 473 L CA 0.914 55.805 54.840 0.086 0.000 0.859 473 L CB -0.719 41.389 42.059 0.083 0.000 0.973 473 L HN 0.471 nan 8.230 nan 0.000 0.451 474 G N 1.151 110.007 108.800 0.093 0.000 2.665 474 G HA2 -0.385 3.569 3.960 -0.009 0.000 0.326 474 G HA3 -0.385 3.569 3.960 -0.009 0.000 0.326 474 G C 0.565 175.572 174.900 0.179 0.000 1.231 474 G CA 0.520 45.684 45.100 0.106 0.000 0.992 474 G HN 0.245 nan 8.290 nan 0.000 0.549 475 L N 1.331 122.635 121.223 0.136 0.000 2.685 475 L HA 0.287 4.622 4.340 -0.009 0.000 0.233 475 L C 0.514 177.412 176.870 0.046 0.000 1.173 475 L CA 0.120 55.035 54.840 0.126 0.000 0.961 475 L CB 0.204 42.326 42.059 0.104 0.000 1.217 475 L HN 0.388 nan 8.230 nan 0.000 0.478 476 D N 0.384 120.812 120.400 0.047 0.000 2.639 476 D HA 0.146 4.781 4.640 -0.009 0.000 0.233 476 D C 1.224 177.518 176.300 -0.010 0.000 1.161 476 D CA -0.008 53.997 54.000 0.008 0.000 1.003 476 D CB 0.390 41.199 40.800 0.015 0.000 1.034 476 D HN 0.131 nan 8.370 nan 0.000 0.514 477 L N 1.316 122.505 121.223 -0.057 0.000 2.156 477 L HA -0.027 4.308 4.340 -0.009 0.000 0.208 477 L C 2.492 179.319 176.870 -0.073 0.000 1.095 477 L CA 0.507 55.294 54.840 -0.089 0.000 0.770 477 L CB -0.276 41.649 42.059 -0.223 0.000 0.914 477 L HN 0.294 nan 8.230 nan 0.000 0.439 478 R N 0.288 120.741 120.500 -0.080 0.000 2.091 478 R HA -0.170 4.165 4.340 -0.009 0.000 0.238 478 R C 2.082 178.410 176.300 0.046 0.000 1.136 478 R CA 2.122 58.196 56.100 -0.043 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 0.572 115.112 114.554 -0.023 0.000 2.867 479 T HA -0.036 4.309 4.350 -0.009 0.000 0.268 479 T C 1.802 176.491 174.700 -0.019 0.000 1.057 479 T CA 1.164 63.248 62.100 -0.027 0.000 1.136 479 T CB -0.212 68.616 68.868 -0.067 0.000 0.874 479 T HN 0.503 nan 8.240 nan 0.000 0.466 480 A N 1.591 124.404 122.820 -0.013 0.000 1.877 480 A HA 0.154 4.469 4.320 -0.009 0.000 0.216 480 A C 2.669 180.238 177.584 -0.026 0.000 1.186 480 A CA 1.810 53.841 52.037 -0.010 0.000 0.620 480 A CB -1.198 17.812 19.000 0.017 0.000 0.822 480 A HN 0.493 nan 8.150 nan 0.000 0.443 481 A N -1.314 121.488 122.820 -0.030 0.000 1.883 481 A HA -0.151 4.164 4.320 -0.009 0.000 0.217 481 A C 2.112 179.634 177.584 -0.104 0.000 1.186 481 A CA 1.757 53.753 52.037 -0.069 0.000 0.624 481 A CB -0.932 18.020 19.000 -0.080 0.000 0.822 481 A HN 0.594 nan 8.150 nan 0.000 0.444 482 Y N -0.347 119.870 120.300 -0.137 0.000 2.242 482 Y HA -0.141 4.404 4.550 -0.009 0.000 0.291 482 Y C 2.595 178.349 175.900 -0.243 0.000 1.137 482 Y CA 1.325 59.300 58.100 -0.209 0.000 1.181 482 Y CB -0.420 37.884 38.460 -0.260 0.000 0.989 482 Y HN 0.101 nan 8.280 nan 0.000 0.527 483 V N 0.446 120.314 119.914 -0.077 0.000 2.332 483 V HA -0.331 3.783 4.120 -0.009 0.000 0.248 483 V C 1.900 177.931 176.094 -0.106 0.000 1.055 483 V CA 2.049 64.250 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 0.440 119.102 118.700 -0.063 0.000 2.106 484 N HA -0.068 4.667 4.740 -0.009 0.000 0.188 484 N C 1.917 177.421 175.510 -0.009 0.000 1.029 484 N CA 1.650 54.683 53.050 -0.028 0.000 0.848 484 N CB -0.579 37.892 38.487 -0.026 0.000 1.007 484 N HN 0.471 nan 8.380 nan 0.000 0.423 485 A N 1.453 124.253 122.820 -0.033 0.000 1.877 485 A HA -0.064 4.250 4.320 -0.009 0.000 0.216 485 A C 2.337 179.983 177.584 0.104 0.000 1.186 485 A CA 0.935 52.995 52.037 0.038 0.000 0.620 485 A CB -0.735 18.272 19.000 0.011 0.000 0.822 485 A HN 0.210 nan 8.150 nan 0.000 0.443 486 I N -0.548 120.026 120.570 0.007 0.000 2.163 486 I HA -0.269 3.896 4.170 -0.009 0.000 0.243 486 I C 2.596 178.779 176.117 0.111 0.000 1.085 486 I CA 1.615 62.928 61.300 0.021 0.000 1.347 486 I CB -0.470 37.383 38.000 -0.245 0.000 1.044 486 I HN 0.425 nan 8.210 nan 0.000 0.408 487 E N 0.941 121.172 120.200 0.052 0.000 2.110 487 E HA -0.235 4.110 4.350 -0.009 0.000 0.193 487 E C 2.189 178.902 176.600 0.187 0.000 0.988 487 E CA 1.271 57.734 56.400 0.106 0.000 0.804 487 E CB 0.028 29.759 29.700 0.052 0.000 0.745 487 E HN 0.491 nan 8.360 nan 0.000 0.458 488 K N 0.151 120.640 120.400 0.148 0.000 2.025 488 K HA -0.095 4.220 4.320 -0.009 0.000 0.207 488 K C 2.221 178.937 176.600 0.193 0.000 1.049 488 K CA 1.135 57.508 56.287 0.143 0.000 0.933 488 K CB -0.085 32.475 32.500 0.101 0.000 0.714 488 K HN -0.044 nan 8.250 nan 0.000 0.438 489 V N 1.041 121.110 119.914 0.258 0.000 2.343 489 V HA -0.230 3.885 4.120 -0.009 0.000 0.247 489 V C 1.976 178.322 176.094 0.421 0.000 1.051 489 V CA 1.629 64.133 62.300 0.341 0.000 1.036 489 V CB -0.506 31.584 31.823 0.445 0.000 0.654 489 V HN 0.233 nan 8.190 nan 0.000 0.451 490 F N 0.872 120.972 119.950 0.250 0.000 2.216 490 F HA -0.141 4.380 4.527 -0.009 0.000 0.300 490 F C 2.561 178.482 175.800 0.202 0.000 1.085 490 F CA 1.579 59.716 58.000 0.229 0.000 1.326 490 F CB -0.257 38.817 39.000 0.123 0.000 1.027 490 F HN -0.079 nan 8.300 nan 0.000 0.497 491 R N -0.044 120.582 120.500 0.210 0.000 2.083 491 R HA -0.175 4.160 4.340 -0.009 0.000 0.237 491 R C 2.156 178.439 176.300 -0.027 0.000 1.137 491 R CA 2.019 58.169 56.100 0.085 0.000 0.951 491 R CB -0.761 29.607 30.300 0.113 0.000 0.851 491 R HN 0.271 nan 8.270 nan 0.000 0.434 492 V N -0.116 119.800 119.914 0.004 0.000 2.287 492 V HA -0.276 3.838 4.120 -0.009 0.000 0.248 492 V C 1.927 177.927 176.094 -0.157 0.000 1.053 492 V CA 1.803 64.056 62.300 -0.078 0.000 1.027 492 V CB -0.727 31.035 31.823 -0.103 0.000 0.646 492 V HN 0.321 nan 8.190 nan 0.000 0.447 493 Y N 0.546 120.750 120.300 -0.161 0.000 2.274 493 Y HA -0.186 4.358 4.550 -0.009 0.000 0.290 493 Y C 2.496 178.226 175.900 -0.284 0.000 1.145 493 Y CA 1.726 59.706 58.100 -0.200 0.000 1.203 493 Y CB -0.685 37.658 38.460 -0.194 0.000 0.984 493 Y HN 0.311 nan 8.280 nan 0.000 0.533 494 N N 0.192 118.721 118.700 -0.286 0.000 2.025 494 N HA -0.236 4.498 4.740 -0.009 0.000 0.194 494 N C 1.430 176.869 175.510 -0.120 0.000 1.044 494 N CA 1.701 54.589 53.050 -0.271 0.000 0.851 494 N CB -0.062 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 0.169 120.312 120.200 -0.094 0.000 2.208 495 E HA 0.010 4.354 4.350 -0.009 0.000 0.193 495 E C 1.662 178.220 176.600 -0.069 0.000 0.988 495 E CA 0.621 56.983 56.400 -0.063 0.000 0.828 495 E CB -0.035 29.637 29.700 -0.046 0.000 0.763 495 E HN 0.386 nan 8.360 nan 0.000 0.478 496 A N 0.161 122.925 122.820 -0.093 0.000 2.015 496 A HA 0.128 4.443 4.320 -0.009 0.000 0.219 496 A C 1.918 179.440 177.584 -0.103 0.000 1.163 496 A CA 1.048 53.022 52.037 -0.104 0.000 0.646 496 A CB -0.753 18.157 19.000 -0.150 0.000 0.806 496 A HN 0.322 nan 8.150 nan 0.000 0.448 497 G N -1.552 107.200 108.800 -0.080 0.000 2.198 497 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.260 497 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.260 497 G C 0.791 175.635 174.900 -0.094 0.000 1.025 497 G CA 0.526 45.581 45.100 -0.075 0.000 0.769 497 G HN 1.380 nan 8.290 nan 0.000 0.507 498 V N -1.141 118.739 119.914 -0.057 0.000 0.690 498 V HA -0.417 3.698 4.120 -0.009 0.000 0.092 498 V C 2.191 178.158 176.094 -0.212 0.000 0.789 498 V CA 3.856 66.138 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 4.207 4.350 -0.009 0.000 0.398 499 T C -0.278 173.607 174.700 -1.358 0.000 0.766 499 T CA 1.335 63.031 62.100 -0.674 0.000 2.007 499 T CB -2.396 66.067 68.868 -0.674 0.000 1.727 499 T HN 2.420 nan 8.240 nan 0.000 0.693 500 F N -3.646 116.317 119.950 0.022 0.000 2.168 500 F HA 0.091 4.612 4.527 -0.009 0.000 0.408 500 F C 0.488 176.275 175.800 -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 1.222 nan 8.300 nan 0.000 0.466 501 T N 0.000 114.639 114.554 0.141 0.000 3.816 501 T HA 0.000 4.345 4.350 -0.009 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