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 3mw9_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRETEEQ KRNRVRSILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSQHRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDNE LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPDMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFINEA SYMSILGMTP GFGDKTFVVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC ITVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPEADKIF LERNIMVIPD LYLNAGGVTV SYFEWLNNLN 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 D N 0.766 121.163 120.400 -0.005 0.000 3.213 2 D HA 0.565 5.200 4.640 -0.007 0.000 0.229 2 D C 1.604 177.901 176.300 -0.004 0.000 1.179 2 D CA 1.249 55.246 54.000 -0.005 0.000 1.218 2 D CB 0.575 41.369 40.800 -0.010 0.000 0.950 2 D HN 0.517 nan 8.370 nan 0.000 0.232 3 R N -1.645 118.851 120.500 -0.007 0.000 3.132 3 R HA 0.118 4.454 4.340 -0.007 0.000 0.030 3 R C 1.335 177.629 176.300 -0.010 0.000 0.817 3 R CA -0.363 55.733 56.100 -0.006 0.000 3.060 3 R CB -0.062 30.235 30.300 -0.005 0.000 1.005 3 R HN 0.037 nan 8.270 nan 0.000 0.531 4 E N 1.413 121.605 120.200 -0.013 0.000 2.418 4 E HA -0.000 4.345 4.350 -0.007 0.000 0.197 4 E C -0.657 175.931 176.600 -0.020 0.000 1.026 4 E CA 1.031 57.421 56.400 -0.016 0.000 0.862 4 E CB 0.184 29.873 29.700 -0.018 0.000 0.799 4 E HN 0.266 nan 8.360 nan 0.000 0.518 5 D N 0.159 120.547 120.400 -0.020 0.000 2.474 5 D HA 0.084 4.719 4.640 -0.007 0.000 0.234 5 D C -1.731 174.556 176.300 -0.023 0.000 1.323 5 D CA -0.251 53.734 54.000 -0.024 0.000 0.915 5 D CB 0.238 41.020 40.800 -0.029 0.000 1.487 5 D HN -0.223 nan 8.370 nan 0.000 0.524 6 D N 2.962 123.350 120.400 -0.020 0.000 2.735 6 D HA 0.266 4.901 4.640 -0.007 0.000 0.291 6 D C -2.342 173.950 176.300 -0.013 0.000 1.205 6 D CA -1.185 52.803 54.000 -0.019 0.000 0.777 6 D CB 1.048 41.842 40.800 -0.011 0.000 1.234 6 D HN 0.126 nan 8.370 nan 0.000 0.520 7 P HA 0.109 nan 4.420 nan 0.000 0.271 7 P C 0.191 177.509 177.300 0.031 0.000 1.216 7 P CA -0.427 62.667 63.100 -0.009 0.000 0.776 7 P CB 0.686 32.363 31.700 -0.039 0.000 0.881 8 N N 2.770 121.500 118.700 0.051 0.000 2.217 8 N HA -0.141 4.595 4.740 -0.007 0.000 0.268 8 N C 0.734 176.361 175.510 0.194 0.000 1.290 8 N CA 0.295 53.411 53.050 0.110 0.000 0.831 8 N CB 0.124 38.668 38.487 0.094 0.000 1.057 8 N HN 0.481 nan 8.380 nan 0.000 0.481 9 F N 4.310 124.295 119.950 0.060 0.000 2.134 9 F HA -0.227 4.295 4.527 -0.008 0.000 0.299 9 F C 1.782 177.653 175.800 0.119 0.000 1.097 9 F CA 0.602 58.649 58.000 0.079 0.000 1.264 9 F CB -0.065 38.991 39.000 0.093 0.000 1.001 9 F HN 0.619 nan 8.300 nan 0.000 0.479 10 F N 1.505 121.507 119.950 0.086 0.000 2.146 10 F HA -0.193 4.330 4.527 -0.007 0.000 0.298 10 F C 2.207 178.017 175.800 0.018 0.000 1.096 10 F CA 1.562 59.543 58.000 -0.031 0.000 1.275 10 F CB -0.252 38.720 39.000 -0.047 0.000 1.008 10 F HN -0.221 nan 8.300 nan 0.000 0.480 11 K N -0.011 120.333 120.400 -0.092 0.000 2.217 11 K HA -0.175 4.141 4.320 -0.007 0.000 0.202 11 K C 2.051 178.515 176.600 -0.227 0.000 1.051 11 K CA 1.394 57.545 56.287 -0.227 0.000 0.952 11 K CB -0.233 32.221 32.500 -0.078 0.000 0.736 11 K HN 0.413 nan 8.250 nan 0.000 0.453 12 M N 0.854 120.377 119.600 -0.129 0.000 2.108 12 M HA -0.179 4.297 4.480 -0.007 0.000 0.261 12 M C 1.757 177.809 176.300 -0.413 0.000 1.066 12 M CA 1.584 56.734 55.300 -0.250 0.000 1.107 12 M CB 0.093 32.659 32.600 -0.057 0.000 1.356 12 M HN -0.091 nan 8.290 nan 0.000 0.406 13 V N 0.505 120.340 119.914 -0.132 0.000 2.488 13 V HA -0.184 3.932 4.120 -0.007 0.000 0.246 13 V C 2.094 178.168 176.094 -0.034 0.000 1.046 13 V CA 1.795 64.135 62.300 0.067 0.000 1.053 13 V CB -0.899 31.049 31.823 0.208 0.000 0.679 13 V HN 0.498 nan 8.190 nan 0.000 0.458 14 E N 0.757 120.781 120.200 -0.292 0.000 2.085 14 E HA -0.203 4.142 4.350 -0.007 0.000 0.194 14 E C 2.333 178.870 176.600 -0.105 0.000 0.994 14 E CA 1.429 57.681 56.400 -0.247 0.000 0.801 14 E CB -0.474 28.966 29.700 -0.433 0.000 0.743 14 E HN 0.655 nan 8.360 nan 0.000 0.453 15 G N 0.792 109.459 108.800 -0.221 0.000 2.446 15 G HA2 -0.256 3.699 3.960 -0.007 0.000 0.217 15 G HA3 -0.256 3.699 3.960 -0.007 0.000 0.217 15 G C 1.371 176.141 174.900 -0.216 0.000 1.168 15 G CA 0.577 45.534 45.100 -0.238 0.000 0.771 15 G HN 0.203 nan 8.290 nan 0.000 0.551 16 F N -0.617 119.200 119.950 -0.222 0.000 2.216 16 F HA 0.014 4.536 4.527 -0.008 0.000 0.300 16 F C 2.248 177.657 175.800 -0.651 0.000 1.085 16 F CA 0.690 58.385 58.000 -0.509 0.000 1.326 16 F CB -0.182 38.360 39.000 -0.764 0.000 1.027 16 F HN 0.174 nan 8.300 nan 0.000 0.497 17 F N 1.256 121.011 119.950 -0.326 0.000 2.163 17 F HA -0.172 4.350 4.527 -0.007 0.000 0.297 17 F C 2.097 177.799 175.800 -0.164 0.000 1.094 17 F CA 1.446 59.318 58.000 -0.215 0.000 1.290 17 F CB -0.406 38.536 39.000 -0.097 0.000 1.017 17 F HN -0.165 nan 8.300 nan 0.000 0.483 18 D N 0.208 120.633 120.400 0.041 0.000 2.144 18 D HA -0.210 4.425 4.640 -0.007 0.000 0.199 18 D C 2.214 178.430 176.300 -0.140 0.000 0.984 18 D CA 1.270 55.251 54.000 -0.031 0.000 0.834 18 D CB -0.424 40.372 40.800 -0.007 0.000 0.955 18 D HN 0.214 nan 8.370 nan 0.000 0.465 19 R N 0.896 121.307 120.500 -0.149 0.000 2.083 19 R HA -0.080 4.255 4.340 -0.007 0.000 0.237 19 R C 2.210 178.390 176.300 -0.200 0.000 1.137 19 R CA 2.065 58.077 56.100 -0.146 0.000 0.951 19 R CB -0.953 29.282 30.300 -0.109 0.000 0.851 19 R HN 0.176 nan 8.270 nan 0.000 0.434 20 G N -0.754 107.881 108.800 -0.274 0.000 2.448 20 G HA2 -0.113 3.842 3.960 -0.007 0.000 0.218 20 G HA3 -0.113 3.842 3.960 -0.007 0.000 0.218 20 G C 1.498 176.184 174.900 -0.357 0.000 1.135 20 G CA 0.559 45.481 45.100 -0.297 0.000 0.784 20 G HN 0.500 nan 8.290 nan 0.000 0.543 21 A N 1.612 124.187 122.820 -0.408 0.000 1.873 21 A HA -0.026 4.289 4.320 -0.007 0.000 0.215 21 A C 2.775 180.218 177.584 -0.235 0.000 1.186 21 A CA 2.489 54.306 52.037 -0.368 0.000 0.616 21 A CB -0.871 17.932 19.000 -0.328 0.000 0.823 21 A HN 0.680 nan 8.150 nan 0.000 0.442 22 S N 0.278 115.870 115.700 -0.180 0.000 2.370 22 S HA -0.166 4.299 4.470 -0.007 0.000 0.226 22 S C 1.851 176.370 174.600 -0.135 0.000 1.033 22 S CA 1.447 59.570 58.200 -0.129 0.000 1.011 22 S CB -0.684 62.458 63.200 -0.096 0.000 0.852 22 S HN 0.348 nan 8.310 nan 0.000 0.457 23 I N 2.730 123.192 120.570 -0.181 0.000 2.118 23 I HA -0.144 4.022 4.170 -0.007 0.000 0.241 23 I C 2.725 178.713 176.117 -0.216 0.000 1.070 23 I CA 1.817 62.986 61.300 -0.217 0.000 1.327 23 I CB -1.584 36.197 38.000 -0.366 0.000 1.034 23 I HN 0.448 nan 8.210 nan 0.000 0.405 24 V N -1.411 118.342 119.914 -0.268 0.000 3.129 24 V HA -0.044 4.071 4.120 -0.007 0.000 0.259 24 V C 2.232 178.236 176.094 -0.150 0.000 1.116 24 V CA 1.152 63.334 62.300 -0.196 0.000 1.127 24 V CB -0.922 30.759 31.823 -0.237 0.000 0.742 24 V HN 0.438 nan 8.190 nan 0.000 0.474 25 E N 1.028 121.130 120.200 -0.164 0.000 2.233 25 E HA -0.333 4.013 4.350 -0.007 0.000 0.199 25 E C 1.635 178.167 176.600 -0.115 0.000 1.004 25 E CA 1.991 58.294 56.400 -0.161 0.000 0.819 25 E CB -0.122 29.504 29.700 -0.123 0.000 0.738 25 E HN 0.679 nan 8.360 nan 0.000 0.478 26 D N 0.373 120.735 120.400 -0.063 0.000 2.097 26 D HA -0.147 4.489 4.640 -0.007 0.000 0.197 26 D C 1.790 178.070 176.300 -0.033 0.000 0.984 26 D CA 1.074 55.055 54.000 -0.032 0.000 0.826 26 D CB -0.246 40.555 40.800 0.002 0.000 0.973 26 D HN 0.179 nan 8.370 nan 0.000 0.460 27 K N 0.466 120.856 120.400 -0.016 0.000 2.211 27 K HA -0.083 4.232 4.320 -0.007 0.000 0.204 27 K C 2.078 178.643 176.600 -0.058 0.000 1.047 27 K CA 0.648 56.930 56.287 -0.007 0.000 0.935 27 K CB -0.001 32.529 32.500 0.051 0.000 0.728 27 K HN 0.117 nan 8.250 nan 0.000 0.452 28 L N -0.088 121.044 121.223 -0.151 0.000 2.068 28 L HA -0.115 4.221 4.340 -0.007 0.000 0.204 28 L C 2.299 179.101 176.870 -0.114 0.000 1.076 28 L CA 0.509 55.193 54.840 -0.260 0.000 0.753 28 L CB -0.385 41.267 42.059 -0.680 0.000 0.910 28 L HN -0.021 nan 8.230 nan 0.000 0.439 29 V N 0.326 120.187 119.914 -0.087 0.000 2.332 29 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 29 V C 2.452 178.549 176.094 0.005 0.000 1.055 29 V CA 2.037 64.326 62.300 -0.018 0.000 1.038 29 V CB -0.489 31.322 31.823 -0.020 0.000 0.651 29 V HN 0.477 nan 8.190 nan 0.000 0.450 30 E N 2.218 122.415 120.200 -0.005 0.000 1.995 30 E HA -0.275 4.071 4.350 -0.007 0.000 0.207 30 E C 1.553 178.166 176.600 0.022 0.000 1.016 30 E CA 2.047 58.451 56.400 0.006 0.000 0.865 30 E CB -0.642 29.058 29.700 0.001 0.000 0.797 30 E HN 0.740 nan 8.360 nan 0.000 0.491 31 D N 0.091 120.507 120.400 0.027 0.000 2.400 31 D HA -0.103 4.532 4.640 -0.007 0.000 0.242 31 D C 0.136 176.477 176.300 0.067 0.000 1.077 31 D CA 0.075 54.101 54.000 0.043 0.000 0.943 31 D CB -0.417 40.412 40.800 0.047 0.000 0.882 31 D HN 0.178 nan 8.370 nan 0.000 0.529 32 L N 1.112 122.378 121.223 0.072 0.000 2.302 32 L HA 0.253 4.589 4.340 -0.007 0.000 0.285 32 L C -0.553 176.359 176.870 0.069 0.000 1.090 32 L CA -0.521 54.378 54.840 0.098 0.000 0.866 32 L CB 0.310 42.445 42.059 0.127 0.000 1.244 32 L HN -0.231 nan 8.230 nan 0.000 0.435 33 K N 3.765 124.201 120.400 0.061 0.000 2.276 33 K HA 0.496 4.812 4.320 -0.007 0.000 0.285 33 K C -0.383 176.244 176.600 0.044 0.000 1.062 33 K CA -0.114 56.200 56.287 0.045 0.000 0.918 33 K CB 0.977 33.500 32.500 0.039 0.000 1.055 33 K HN 0.542 nan 8.250 nan 0.000 0.477 34 T N 1.665 116.243 114.554 0.039 0.000 2.923 34 T HA 0.232 4.578 4.350 -0.007 0.000 0.311 34 T C 0.976 175.693 174.700 0.029 0.000 1.183 34 T CA -0.678 61.445 62.100 0.037 0.000 1.020 34 T CB 2.538 71.432 68.868 0.044 0.000 1.165 34 T HN 0.526 nan 8.240 nan 0.000 0.482 35 R N 1.328 121.844 120.500 0.027 0.000 2.082 35 R HA 0.043 4.379 4.340 -0.007 0.000 0.228 35 R C 1.394 177.707 176.300 0.022 0.000 1.140 35 R CA 1.570 57.683 56.100 0.022 0.000 0.920 35 R CB -0.000 30.312 30.300 0.021 0.000 0.828 35 R HN 0.540 nan 8.270 nan 0.000 0.430 36 E N 1.297 121.511 120.200 0.023 0.000 2.381 36 E HA -0.068 4.278 4.350 -0.007 0.000 0.198 36 E C -0.192 176.423 176.600 0.024 0.000 1.204 36 E CA 0.286 56.699 56.400 0.022 0.000 0.998 36 E CB -0.670 29.044 29.700 0.023 0.000 1.080 36 E HN 0.305 nan 8.360 nan 0.000 0.481 37 T N 1.638 116.207 114.554 0.025 0.000 2.897 37 T HA -0.113 4.233 4.350 -0.007 0.000 0.304 37 T C 0.277 174.990 174.700 0.021 0.000 1.051 37 T CA 1.102 63.217 62.100 0.025 0.000 1.132 37 T CB 0.289 69.171 68.868 0.023 0.000 1.066 37 T HN 0.538 nan 8.240 nan 0.000 0.518 38 E N 2.498 122.711 120.200 0.021 0.000 0.819 38 E HA 0.120 4.466 4.350 -0.007 0.000 0.157 38 E C -0.841 175.769 176.600 0.017 0.000 2.389 38 E CA -0.851 55.559 56.400 0.017 0.000 1.401 38 E CB -0.286 29.424 29.700 0.016 0.000 0.853 38 E HN 0.373 nan 8.360 nan 0.000 0.839 39 E N -0.035 120.174 120.200 0.015 0.000 2.496 39 E HA 0.095 4.440 4.350 -0.007 0.000 0.200 39 E C 0.711 177.322 176.600 0.018 0.000 1.016 39 E CA 0.159 56.568 56.400 0.014 0.000 0.962 39 E CB 0.744 30.450 29.700 0.010 0.000 1.071 39 E HN 0.383 nan 8.360 nan 0.000 0.457 40 Q N 0.883 120.696 119.800 0.022 0.000 2.392 40 Q HA 0.089 4.425 4.340 -0.007 0.000 0.203 40 Q C 1.422 177.444 176.000 0.036 0.000 0.917 40 Q CA 0.774 56.593 55.803 0.026 0.000 0.939 40 Q CB 0.276 29.029 28.738 0.025 0.000 1.063 40 Q HN 0.034 nan 8.270 nan 0.000 0.516 41 K N -0.147 120.275 120.400 0.037 0.000 2.002 41 K HA -0.070 4.246 4.320 -0.007 0.000 0.209 41 K C 1.923 178.552 176.600 0.048 0.000 1.048 41 K CA 1.138 57.454 56.287 0.049 0.000 0.930 41 K CB -0.031 32.495 32.500 0.042 0.000 0.714 41 K HN 0.130 nan 8.250 nan 0.000 0.438 42 R N 0.915 121.431 120.500 0.028 0.000 2.154 42 R HA -0.126 4.210 4.340 -0.007 0.000 0.248 42 R C 1.623 177.940 176.300 0.028 0.000 1.155 42 R CA 1.198 57.308 56.100 0.018 0.000 0.979 42 R CB -0.569 29.736 30.300 0.008 0.000 0.869 42 R HN 0.307 nan 8.270 nan 0.000 0.452 43 N N 0.149 118.869 118.700 0.034 0.000 2.424 43 N HA -0.051 4.685 4.740 -0.007 0.000 0.178 43 N C 1.689 177.230 175.510 0.052 0.000 1.060 43 N CA 0.406 53.477 53.050 0.036 0.000 0.901 43 N CB -0.014 38.489 38.487 0.027 0.000 0.979 43 N HN 0.270 nan 8.380 nan 0.000 0.451 44 R N 0.653 121.194 120.500 0.068 0.000 2.062 44 R HA 0.059 4.394 4.340 -0.007 0.000 0.226 44 R C 1.710 178.100 176.300 0.150 0.000 1.125 44 R CA 0.700 56.855 56.100 0.092 0.000 0.966 44 R CB -0.148 30.209 30.300 0.095 0.000 0.861 44 R HN -0.133 nan 8.270 nan 0.000 0.433 45 V N 1.611 121.632 119.914 0.177 0.000 2.287 45 V HA -0.269 3.846 4.120 -0.007 0.000 0.248 45 V C 2.359 178.550 176.094 0.160 0.000 1.053 45 V CA 2.055 64.495 62.300 0.233 0.000 1.027 45 V CB -0.499 31.346 31.823 0.037 0.000 0.646 45 V HN 0.393 nan 8.190 nan 0.000 0.447 46 R N -0.493 120.056 120.500 0.081 0.000 2.235 46 R HA -0.048 4.288 4.340 -0.007 0.000 0.213 46 R C 2.411 178.751 176.300 0.066 0.000 1.059 46 R CA 1.227 57.363 56.100 0.060 0.000 0.997 46 R CB -0.241 30.078 30.300 0.032 0.000 0.884 46 R HN 0.458 nan 8.270 nan 0.000 0.462 47 S N 0.708 116.450 115.700 0.071 0.000 2.406 47 S HA 0.058 4.524 4.470 -0.007 0.000 0.224 47 S C 1.901 176.522 174.600 0.035 0.000 1.030 47 S CA 0.514 58.741 58.200 0.046 0.000 0.958 47 S CB 0.104 63.328 63.200 0.040 0.000 0.811 47 S HN 0.180 nan 8.310 nan 0.000 0.489 48 I N 1.691 122.304 120.570 0.072 0.000 2.163 48 I HA -0.153 4.013 4.170 -0.007 0.000 0.240 48 I C 2.013 178.130 176.117 -0.000 0.000 1.081 48 I CA 1.077 62.386 61.300 0.013 0.000 1.353 48 I CB -0.422 37.616 38.000 0.063 0.000 1.054 48 I HN 0.223 nan 8.210 nan 0.000 0.407 49 L N 0.446 121.755 121.223 0.142 0.000 2.129 49 L HA -0.258 4.077 4.340 -0.007 0.000 0.212 49 L C 2.692 179.623 176.870 0.102 0.000 1.087 49 L CA 1.426 56.381 54.840 0.191 0.000 0.757 49 L CB -0.663 41.524 42.059 0.214 0.000 0.896 49 L HN 0.314 nan 8.230 nan 0.000 0.434 50 R N 0.380 120.906 120.500 0.044 0.000 2.235 50 R HA -0.064 4.271 4.340 -0.007 0.000 0.213 50 R C 2.078 178.351 176.300 -0.045 0.000 1.059 50 R CA 0.721 56.827 56.100 0.009 0.000 0.997 50 R CB 0.059 30.368 30.300 0.014 0.000 0.884 50 R HN 0.361 nan 8.270 nan 0.000 0.462 51 I N -0.069 120.442 120.570 -0.098 0.000 2.585 51 I HA -0.147 4.019 4.170 -0.007 0.000 0.254 51 I C 1.886 177.868 176.117 -0.226 0.000 1.129 51 I CA 0.611 61.819 61.300 -0.153 0.000 1.455 51 I CB 0.043 37.934 38.000 -0.181 0.000 1.111 51 I HN 0.127 nan 8.210 nan 0.000 0.433 52 I N 0.856 121.244 120.570 -0.303 0.000 2.286 52 I HA -0.296 3.869 4.170 -0.007 0.000 0.248 52 I C 2.439 178.488 176.117 -0.114 0.000 1.115 52 I CA 1.473 62.627 61.300 -0.243 0.000 1.392 52 I CB -0.266 37.670 38.000 -0.106 0.000 1.065 52 I HN 0.126 nan 8.210 nan 0.000 0.418 53 K N 0.524 120.817 120.400 -0.178 0.000 2.002 53 K HA -0.077 4.239 4.320 -0.007 0.000 0.209 53 K C -1.578 175.144 176.600 0.203 0.000 1.048 53 K CA 0.796 57.002 56.287 -0.135 0.000 0.930 53 K CB -1.157 31.186 32.500 -0.261 0.000 0.714 53 K HN 0.269 nan 8.250 nan 0.000 0.438 54 P HA 0.051 nan 4.420 nan 0.000 0.274 54 P C -0.554 176.689 177.300 -0.095 0.000 1.237 54 P CA -0.163 63.014 63.100 0.128 0.000 0.793 54 P CB 0.792 32.513 31.700 0.034 0.000 0.977 55 C N 2.390 121.636 119.300 -0.089 0.000 2.585 55 C HA 0.084 4.539 4.460 -0.007 0.000 0.406 55 C C 2.318 177.204 174.990 -0.173 0.000 1.312 55 C CA -0.008 58.923 59.018 -0.145 0.000 1.924 55 C CB -1.537 26.157 27.740 -0.077 0.000 2.578 55 C HN 0.613 nan 8.230 nan 0.000 0.580 56 N N 0.479 119.061 118.700 -0.198 0.000 2.142 56 N HA -0.062 4.673 4.740 -0.007 0.000 0.186 56 N C -0.335 174.894 175.510 -0.469 0.000 1.023 56 N CA 0.997 53.861 53.050 -0.311 0.000 0.852 56 N CB 0.035 38.374 38.487 -0.246 0.000 0.998 56 N HN 0.741 nan 8.380 nan 0.000 0.424 57 H N -1.058 118.041 119.070 0.049 0.000 2.856 57 H HA 0.462 5.013 4.556 -0.008 0.000 0.355 57 H C -1.433 174.029 175.328 0.223 0.000 1.079 57 H CA -0.690 55.448 56.048 0.150 0.000 1.240 57 H CB 2.147 32.005 29.762 0.159 0.000 1.701 57 H HN -0.248 nan 8.280 nan 0.000 0.527 58 V N 3.622 123.713 119.914 0.296 0.000 2.569 58 V HA 0.224 4.339 4.120 -0.007 0.000 0.301 58 V C -0.987 175.127 176.094 0.033 0.000 1.044 58 V CA -0.639 61.759 62.300 0.164 0.000 0.874 58 V CB 2.004 33.861 31.823 0.056 0.000 1.002 58 V HN 0.477 nan 8.190 nan 0.000 0.424 59 L N 4.673 125.759 121.223 -0.228 0.000 2.296 59 L HA 0.755 5.091 4.340 -0.007 0.000 0.286 59 L C 0.079 176.876 176.870 -0.121 0.000 1.023 59 L CA 0.637 55.240 54.840 -0.396 0.000 0.812 59 L CB 1.881 43.252 42.059 -1.147 0.000 1.223 59 L HN 0.678 nan 8.230 nan 0.000 0.421 60 S N 5.868 121.557 115.700 -0.018 0.000 2.454 60 S HA 0.836 5.302 4.470 -0.007 0.000 0.306 60 S C -0.911 173.660 174.600 -0.047 0.000 1.100 60 S CA -0.619 57.603 58.200 0.036 0.000 1.087 60 S CB 1.312 64.620 63.200 0.179 0.000 1.019 60 S HN 0.547 nan 8.310 nan 0.000 0.480 61 L N -0.115 121.060 121.223 -0.080 0.000 2.371 61 L HA 0.913 5.249 4.340 -0.007 0.000 0.262 61 L C -0.479 176.398 176.870 0.011 0.000 1.006 61 L CA -0.707 54.141 54.840 0.014 0.000 0.818 61 L CB 1.725 43.839 42.059 0.091 0.000 1.354 61 L HN 0.404 nan 8.230 nan 0.000 0.415 62 S N 1.306 117.034 115.700 0.046 0.000 2.561 62 S HA 0.870 5.335 4.470 -0.007 0.000 0.303 62 S C -1.019 173.643 174.600 0.103 0.000 1.110 62 S CA -0.440 57.741 58.200 -0.031 0.000 1.034 62 S CB 0.834 63.997 63.200 -0.062 0.000 1.010 62 S HN 0.611 nan 8.310 nan 0.000 0.482 63 F N 1.137 121.074 119.950 -0.022 0.000 2.576 63 F HA 0.817 5.339 4.527 -0.007 0.000 0.313 63 F C -3.092 172.722 175.800 0.023 0.000 1.078 63 F CA -2.919 55.082 58.000 0.002 0.000 0.921 63 F CB 1.006 40.020 39.000 0.023 0.000 1.232 63 F HN 0.219 nan 8.300 nan 0.000 0.459 64 P HA 0.330 nan 4.420 nan 0.000 0.279 64 P C -1.002 176.510 177.300 0.352 0.000 1.239 64 P CA -0.100 63.112 63.100 0.185 0.000 0.789 64 P CB 2.033 33.785 31.700 0.087 0.000 0.933 65 I N 2.695 123.465 120.570 0.333 0.000 2.533 65 I HA 0.320 4.486 4.170 -0.007 0.000 0.290 65 I C 0.406 176.614 176.117 0.151 0.000 1.056 65 I CA -0.963 60.490 61.300 0.254 0.000 1.057 65 I CB 2.325 40.397 38.000 0.120 0.000 1.240 65 I HN 0.349 nan 8.210 nan 0.000 0.423 66 R N 6.128 126.533 120.500 -0.159 0.000 2.196 66 R HA 0.338 4.673 4.340 -0.007 0.000 0.340 66 R C 0.002 176.114 176.300 -0.313 0.000 1.043 66 R CA -0.623 55.099 56.100 -0.631 0.000 0.883 66 R CB 0.674 30.285 30.300 -1.150 0.000 1.078 66 R HN 0.505 nan 8.270 nan 0.000 0.462 67 R N 2.384 122.741 120.500 -0.238 0.000 2.774 67 R HA -0.036 4.299 4.340 -0.007 0.000 0.269 67 R C 0.526 176.742 176.300 -0.141 0.000 1.068 67 R CA -0.186 55.838 56.100 -0.126 0.000 1.180 67 R CB 0.460 30.704 30.300 -0.093 0.000 1.077 67 R HN 0.676 nan 8.270 nan 0.000 0.513 68 D N 1.163 121.511 120.400 -0.087 0.000 2.149 68 D HA -0.174 4.461 4.640 -0.007 0.000 0.198 68 D C 1.165 177.412 176.300 -0.089 0.000 0.990 68 D CA 1.702 55.654 54.000 -0.080 0.000 0.839 68 D CB -0.212 40.558 40.800 -0.049 0.000 0.948 68 D HN 0.592 nan 8.370 nan 0.000 0.460 69 D N -1.134 119.213 120.400 -0.089 0.000 2.371 69 D HA 0.046 4.681 4.640 -0.007 0.000 0.221 69 D C 1.536 177.774 176.300 -0.104 0.000 0.986 69 D CA 1.094 55.044 54.000 -0.083 0.000 0.899 69 D CB -0.192 40.565 40.800 -0.072 0.000 0.902 69 D HN 0.248 nan 8.370 nan 0.000 0.530 70 G N -0.360 108.347 108.800 -0.155 0.000 2.194 70 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.236 70 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.236 70 G C 0.371 175.110 174.900 -0.269 0.000 0.987 70 G CA 0.261 45.234 45.100 -0.211 0.000 0.635 70 G HN 0.871 nan 8.290 nan 0.000 0.520 71 S N -0.392 115.194 115.700 -0.189 0.000 2.565 71 S HA 0.568 5.034 4.470 -0.007 0.000 0.274 71 S C -0.089 174.417 174.600 -0.157 0.000 1.309 71 S CA -0.504 57.622 58.200 -0.123 0.000 1.043 71 S CB 0.987 64.162 63.200 -0.041 0.000 0.939 71 S HN 0.396 nan 8.310 nan 0.000 0.504 72 W N 1.273 122.569 121.300 -0.007 0.000 2.316 72 W HA 0.483 5.140 4.660 -0.005 0.000 0.311 72 W C 0.748 177.259 176.519 -0.013 0.000 1.217 72 W CA -0.281 57.060 57.345 -0.006 0.000 1.199 72 W CB 0.654 30.110 29.460 -0.006 0.000 1.202 72 W HN 0.789 nan 8.180 nan 0.000 0.528 73 E N 1.852 122.196 120.200 0.241 0.000 2.256 73 E HA 0.561 4.907 4.350 -0.007 0.000 0.267 73 E C -1.601 175.043 176.600 0.074 0.000 0.892 73 E CA -0.771 55.702 56.400 0.122 0.000 0.775 73 E CB 1.863 31.611 29.700 0.081 0.000 1.207 73 E HN 0.191 nan 8.360 nan 0.000 0.420 74 V N 5.554 125.462 119.914 -0.010 0.000 2.370 74 V HA 0.334 4.449 4.120 -0.007 0.000 0.283 74 V C -0.031 175.932 176.094 -0.219 0.000 1.023 74 V CA -0.714 61.521 62.300 -0.108 0.000 0.857 74 V CB 1.096 32.870 31.823 -0.082 0.000 0.985 74 V HN 0.504 nan 8.190 nan 0.000 0.443 75 I N 2.831 123.127 120.570 -0.456 0.000 2.603 75 I HA 0.743 4.908 4.170 -0.007 0.000 0.300 75 I C -0.266 175.479 176.117 -0.620 0.000 1.017 75 I CA -0.791 60.187 61.300 -0.537 0.000 1.098 75 I CB 2.071 39.679 38.000 -0.653 0.000 1.279 75 I HN 0.838 nan 8.210 nan 0.000 0.437 76 E N 3.820 123.767 120.200 -0.421 0.000 2.195 76 E HA 0.814 5.160 4.350 -0.007 0.000 0.271 76 E C -0.588 175.730 176.600 -0.469 0.000 0.923 76 E CA -0.939 55.224 56.400 -0.395 0.000 0.790 76 E CB 2.299 31.818 29.700 -0.302 0.000 1.155 76 E HN 0.940 nan 8.360 nan 0.000 0.402 77 G N 1.314 109.810 108.800 -0.506 0.000 2.725 77 G HA2 0.609 4.564 3.960 -0.007 0.000 0.288 77 G HA3 0.609 4.564 3.960 -0.007 0.000 0.288 77 G C -1.832 172.689 174.900 -0.632 0.000 1.399 77 G CA -0.800 44.029 45.100 -0.452 0.000 0.859 77 G HN 0.472 nan 8.290 nan 0.000 0.479 78 Y N -1.218 119.210 120.300 0.214 0.000 2.552 78 Y HA 0.724 5.269 4.550 -0.007 0.000 0.337 78 Y C -0.035 175.980 175.900 0.192 0.000 1.094 78 Y CA -1.012 57.174 58.100 0.143 0.000 1.028 78 Y CB 2.771 41.271 38.460 0.066 0.000 1.321 78 Y HN 0.689 nan 8.280 nan 0.000 0.456 79 R N 1.632 122.263 120.500 0.219 0.000 2.574 79 R HA 0.911 5.246 4.340 -0.007 0.000 0.288 79 R C -1.809 174.600 176.300 0.181 0.000 1.004 79 R CA -0.581 55.635 56.100 0.194 0.000 0.895 79 R CB 1.517 31.917 30.300 0.167 0.000 1.191 79 R HN 0.853 nan 8.270 nan 0.000 0.444 80 A N 3.793 126.726 122.820 0.188 0.000 2.330 80 A HA 0.466 4.781 4.320 -0.007 0.000 0.327 80 A C -1.060 176.646 177.584 0.204 0.000 1.155 80 A CA -0.668 51.476 52.037 0.179 0.000 0.803 80 A CB 1.460 20.498 19.000 0.064 0.000 1.208 80 A HN 0.757 nan 8.150 nan 0.000 0.477 81 Q N 1.003 120.951 119.800 0.246 0.000 2.368 81 Q HA 0.268 4.604 4.340 -0.007 0.000 0.263 81 Q C 0.104 176.192 176.000 0.148 0.000 1.009 81 Q CA -0.391 55.513 55.803 0.168 0.000 0.818 81 Q CB 1.569 30.376 28.738 0.114 0.000 1.239 81 Q HN 0.981 nan 8.270 nan 0.000 0.464 82 H N 1.647 120.738 119.070 0.035 0.000 2.306 82 H HA 0.160 4.711 4.556 -0.008 0.000 0.307 82 H C 0.083 175.449 175.328 0.064 0.000 1.061 82 H CA 1.117 57.175 56.048 0.016 0.000 1.359 82 H CB 0.764 30.505 29.762 -0.036 0.000 1.407 82 H HN 0.434 nan 8.280 nan 0.000 0.517 83 S N -0.990 114.796 115.700 0.144 0.000 2.536 83 S HA 0.287 4.753 4.470 -0.007 0.000 0.287 83 S C -0.428 174.255 174.600 0.138 0.000 1.101 83 S CA -0.720 57.584 58.200 0.173 0.000 0.950 83 S CB 1.968 65.433 63.200 0.441 0.000 1.056 83 S HN 0.449 nan 8.310 nan 0.000 0.481 84 Q N 1.500 121.366 119.800 0.110 0.000 2.194 84 Q HA 0.192 4.528 4.340 -0.007 0.000 0.214 84 Q C 1.342 177.312 176.000 -0.050 0.000 0.838 84 Q CA -0.139 55.672 55.803 0.013 0.000 0.972 84 Q CB 0.147 28.906 28.738 0.034 0.000 1.131 84 Q HN 0.847 nan 8.270 nan 0.000 0.498 85 H N -0.690 118.326 119.070 -0.089 0.000 2.518 85 H HA 0.020 4.571 4.556 -0.007 0.000 0.292 85 H C -0.090 175.195 175.328 -0.071 0.000 1.068 85 H CA 0.776 56.708 56.048 -0.193 0.000 1.275 85 H CB 0.337 29.953 29.762 -0.243 0.000 1.375 85 H HN -0.086 nan 8.280 nan 0.000 0.563 86 R N 1.020 121.151 120.500 -0.615 0.000 2.725 86 R HA 0.348 4.684 4.340 -0.007 0.000 0.277 86 R C -0.585 175.603 176.300 -0.187 0.000 0.987 86 R CA -0.166 55.714 56.100 -0.366 0.000 0.901 86 R CB 2.090 32.117 30.300 -0.454 0.000 1.207 86 R HN 0.425 nan 8.270 nan 0.000 0.463 87 T N -0.905 113.611 114.554 -0.064 0.000 2.912 87 T HA 0.619 4.964 4.350 -0.007 0.000 0.299 87 T C -2.451 172.289 174.700 0.067 0.000 1.052 87 T CA -1.670 60.419 62.100 -0.017 0.000 0.996 87 T CB 2.323 71.186 68.868 -0.008 0.000 1.070 87 T HN 0.247 nan 8.240 nan 0.000 0.465 88 P HA 0.348 nan 4.420 nan 0.000 0.274 88 P C -0.159 177.009 177.300 -0.220 0.000 1.260 88 P CA -0.524 62.482 63.100 -0.156 0.000 0.793 88 P CB 0.353 31.872 31.700 -0.302 0.000 1.048 89 C N 0.163 119.329 119.300 -0.222 0.000 2.604 89 C HA 0.470 4.926 4.460 -0.007 0.000 0.396 89 C C 0.722 175.495 174.990 -0.361 0.000 1.282 89 C CA 0.445 59.341 59.018 -0.203 0.000 2.292 89 C CB -0.713 26.955 27.740 -0.121 0.000 2.633 89 C HN 0.541 nan 8.230 nan 0.000 0.620 90 K N 0.656 120.869 120.400 -0.313 0.000 2.553 90 K HA 0.644 4.959 4.320 -0.007 0.000 0.250 90 K C -0.579 175.910 176.600 -0.185 0.000 0.953 90 K CA 0.101 56.146 56.287 -0.402 0.000 0.800 90 K CB 1.389 33.478 32.500 -0.685 0.000 1.243 90 K HN 1.078 nan 8.250 nan 0.000 0.435 91 G N 0.956 109.670 108.800 -0.143 0.000 2.466 91 G HA2 0.484 4.440 3.960 -0.007 0.000 0.291 91 G HA3 0.484 4.440 3.960 -0.007 0.000 0.291 91 G C -0.849 174.028 174.900 -0.037 0.000 1.460 91 G CA -0.406 44.654 45.100 -0.066 0.000 0.791 91 G HN 0.706 nan 8.290 nan 0.000 0.505 92 G N -1.296 107.499 108.800 -0.009 0.000 2.580 92 G HA2 0.566 4.522 3.960 -0.007 0.000 0.278 92 G HA3 0.566 4.522 3.960 -0.007 0.000 0.278 92 G C -0.257 174.670 174.900 0.044 0.000 1.212 92 G CA -0.667 44.436 45.100 0.005 0.000 0.939 92 G HN 0.666 nan 8.290 nan 0.000 0.513 93 I N 0.219 120.812 120.570 0.039 0.000 2.389 93 I HA 0.357 4.523 4.170 -0.007 0.000 0.288 93 I C 0.109 176.233 176.117 0.013 0.000 0.999 93 I CA -0.623 60.727 61.300 0.084 0.000 1.129 93 I CB 1.913 39.977 38.000 0.108 0.000 1.288 93 I HN 0.413 nan 8.210 nan 0.000 0.444 94 R N 6.123 126.681 120.500 0.096 0.000 2.295 94 R HA 0.386 4.721 4.340 -0.007 0.000 0.324 94 R C -1.674 174.772 176.300 0.244 0.000 0.968 94 R CA -0.478 55.682 56.100 0.101 0.000 0.837 94 R CB 0.956 31.327 30.300 0.119 0.000 1.133 94 R HN 0.360 nan 8.270 nan 0.000 0.450 95 Y N 2.459 122.770 120.300 0.019 0.000 2.367 95 Y HA 0.438 4.984 4.550 -0.006 0.000 0.342 95 Y C 0.140 176.051 175.900 0.019 0.000 0.979 95 Y CA -0.727 57.369 58.100 -0.008 0.000 1.161 95 Y CB 1.465 39.915 38.460 -0.016 0.000 1.155 95 Y HN 0.641 nan 8.280 nan 0.000 0.503 96 S N 0.733 116.530 115.700 0.162 0.000 2.580 96 S HA 0.203 4.669 4.470 -0.007 0.000 0.281 96 S C 0.426 175.077 174.600 0.084 0.000 1.129 96 S CA -0.192 58.079 58.200 0.118 0.000 0.862 96 S CB 0.623 63.895 63.200 0.120 0.000 1.090 96 S HN 0.651 nan 8.310 nan 0.000 0.451 97 T N -0.087 114.513 114.554 0.076 0.000 3.163 97 T HA 0.130 4.476 4.350 -0.007 0.000 0.260 97 T C 0.338 175.081 174.700 0.072 0.000 1.156 97 T CA 1.082 63.221 62.100 0.064 0.000 1.072 97 T CB -0.485 68.419 68.868 0.061 0.000 0.937 97 T HN 0.485 nan 8.240 nan 0.000 0.528 98 D N 1.528 121.977 120.400 0.082 0.000 2.340 98 D HA 0.161 4.797 4.640 -0.007 0.000 0.217 98 D C 0.716 177.074 176.300 0.097 0.000 1.081 98 D CA -0.124 53.926 54.000 0.084 0.000 0.842 98 D CB 0.420 41.270 40.800 0.082 0.000 0.934 98 D HN 0.542 nan 8.370 nan 0.000 0.511 99 V N -0.383 119.598 119.914 0.112 0.000 2.614 99 V HA 0.641 4.756 4.120 -0.007 0.000 0.291 99 V C 0.232 176.378 176.094 0.086 0.000 1.049 99 V CA -0.571 61.802 62.300 0.123 0.000 1.038 99 V CB 1.246 33.178 31.823 0.182 0.000 0.980 99 V HN 0.090 nan 8.190 nan 0.000 0.481 100 S N 2.752 118.423 115.700 -0.047 0.000 2.685 100 S HA 0.531 4.996 4.470 -0.007 0.000 0.282 100 S C 0.409 174.676 174.600 -0.556 0.000 1.159 100 S CA -0.010 58.038 58.200 -0.253 0.000 0.833 100 S CB 1.274 64.410 63.200 -0.106 0.000 1.151 100 S HN 1.188 nan 8.310 nan 0.000 0.485 101 V N 0.731 120.171 119.914 -0.790 0.000 2.490 101 V HA -0.137 3.979 4.120 -0.007 0.000 0.250 101 V C 1.640 177.534 176.094 -0.333 0.000 1.061 101 V CA 2.533 64.426 62.300 -0.678 0.000 1.064 101 V CB -1.028 30.504 31.823 -0.484 0.000 0.670 101 V HN 0.956 nan 8.190 nan 0.000 0.461 102 D N -0.522 119.744 120.400 -0.222 0.000 2.117 102 D HA -0.181 4.454 4.640 -0.007 0.000 0.198 102 D C 2.190 178.440 176.300 -0.083 0.000 0.982 102 D CA 1.503 55.432 54.000 -0.119 0.000 0.828 102 D CB -0.095 40.699 40.800 -0.010 0.000 0.967 102 D HN 0.632 nan 8.370 nan 0.000 0.464 103 E N 0.117 120.296 120.200 -0.034 0.000 2.077 103 E HA -0.161 4.184 4.350 -0.007 0.000 0.193 103 E C 1.922 178.459 176.600 -0.105 0.000 0.989 103 E CA 0.846 57.263 56.400 0.029 0.000 0.800 103 E CB 0.163 29.958 29.700 0.159 0.000 0.746 103 E HN 0.090 nan 8.360 nan 0.000 0.452 104 V N 1.285 121.135 119.914 -0.106 0.000 2.307 104 V HA -0.246 3.869 4.120 -0.007 0.000 0.245 104 V C 2.291 178.314 176.094 -0.118 0.000 1.045 104 V CA 2.053 64.307 62.300 -0.077 0.000 1.024 104 V CB -0.468 31.335 31.823 -0.034 0.000 0.651 104 V HN 0.222 nan 8.190 nan 0.000 0.449 105 K N 0.467 120.752 120.400 -0.191 0.000 2.044 105 K HA -0.232 4.084 4.320 -0.007 0.000 0.210 105 K C 2.306 178.799 176.600 -0.179 0.000 1.049 105 K CA 1.781 57.904 56.287 -0.274 0.000 0.927 105 K CB -0.545 31.610 32.500 -0.574 0.000 0.713 105 K HN 0.486 nan 8.250 nan 0.000 0.443 106 A N 1.009 123.733 122.820 -0.160 0.000 1.877 106 A HA -0.165 4.150 4.320 -0.007 0.000 0.216 106 A C 2.002 179.416 177.584 -0.283 0.000 1.186 106 A CA 1.337 53.264 52.037 -0.183 0.000 0.620 106 A CB -0.493 18.007 19.000 -0.834 0.000 0.822 106 A HN 0.104 nan 8.150 nan 0.000 0.443 107 L N -0.541 120.500 121.223 -0.304 0.000 2.141 107 L HA -0.087 4.248 4.340 -0.007 0.000 0.209 107 L C 2.940 179.746 176.870 -0.107 0.000 1.094 107 L CA 1.753 56.503 54.840 -0.149 0.000 0.763 107 L CB -1.559 40.464 42.059 -0.060 0.000 0.908 107 L HN 0.438 nan 8.230 nan 0.000 0.437 108 A N -0.601 122.158 122.820 -0.103 0.000 1.930 108 A HA -0.181 4.134 4.320 -0.007 0.000 0.217 108 A C 2.516 179.955 177.584 -0.243 0.000 1.175 108 A CA 1.878 53.863 52.037 -0.086 0.000 0.627 108 A CB -0.583 18.414 19.000 -0.004 0.000 0.815 108 A HN 0.543 nan 8.150 nan 0.000 0.443 109 S N -0.218 115.254 115.700 -0.381 0.000 2.395 109 S HA 0.009 4.475 4.470 -0.007 0.000 0.225 109 S C 1.879 176.059 174.600 -0.701 0.000 1.027 109 S CA 1.048 58.683 58.200 -0.942 0.000 0.965 109 S CB -0.688 62.130 63.200 -0.636 0.000 0.812 109 S HN 0.417 nan 8.310 nan 0.000 0.482 110 L N 0.367 121.444 121.223 -0.243 0.000 2.127 110 L HA -0.090 4.246 4.340 -0.007 0.000 0.211 110 L C 2.905 179.695 176.870 -0.133 0.000 1.089 110 L CA 1.143 55.945 54.840 -0.063 0.000 0.757 110 L CB -0.541 41.547 42.059 0.049 0.000 0.899 110 L HN 0.339 nan 8.230 nan 0.000 0.434 111 M N -0.797 118.702 119.600 -0.167 0.000 2.099 111 M HA -0.171 4.304 4.480 -0.007 0.000 0.262 111 M C 2.601 178.827 176.300 -0.122 0.000 1.067 111 M CA 2.360 57.595 55.300 -0.108 0.000 1.124 111 M CB -1.407 31.147 32.600 -0.077 0.000 1.353 111 M HN 0.376 nan 8.290 nan 0.000 0.410 112 T N -0.543 113.866 114.554 -0.241 0.000 2.777 112 T HA -0.166 4.180 4.350 -0.007 0.000 0.266 112 T C 1.808 176.489 174.700 -0.032 0.000 1.040 112 T CA 1.295 63.329 62.100 -0.110 0.000 1.141 112 T CB -0.476 68.399 68.868 0.012 0.000 0.868 112 T HN 0.453 nan 8.240 nan 0.000 0.444 113 Y N 1.078 121.391 120.300 0.023 0.000 2.242 113 Y HA 0.115 4.661 4.550 -0.007 0.000 0.291 113 Y C 2.850 178.705 175.900 -0.073 0.000 1.137 113 Y CA 0.900 58.979 58.100 -0.034 0.000 1.181 113 Y CB -0.215 38.150 38.460 -0.157 0.000 0.989 113 Y HN 0.181 nan 8.280 nan 0.000 0.527 114 K N 0.464 120.889 120.400 0.042 0.000 1.991 114 K HA -0.227 4.089 4.320 -0.007 0.000 0.212 114 K C 2.104 178.713 176.600 0.016 0.000 1.049 114 K CA 2.054 58.347 56.287 0.010 0.000 0.932 114 K CB -0.559 31.936 32.500 -0.008 0.000 0.717 114 K HN 0.321 nan 8.250 nan 0.000 0.441 115 C N 0.446 119.754 119.300 0.014 0.000 2.401 115 C HA -0.157 4.298 4.460 -0.007 0.000 0.276 115 C C 2.889 177.884 174.990 0.007 0.000 1.233 115 C CA 0.941 59.955 59.018 -0.007 0.000 1.753 115 C CB -1.168 26.572 27.740 -0.000 0.000 2.029 115 C HN 0.677 nan 8.230 nan 0.000 0.478 116 A N 0.452 123.319 122.820 0.078 0.000 1.858 116 A HA -0.122 4.193 4.320 -0.007 0.000 0.216 116 A C 2.286 179.903 177.584 0.056 0.000 1.190 116 A CA 2.342 54.438 52.037 0.100 0.000 0.617 116 A CB -0.911 18.192 19.000 0.172 0.000 0.827 116 A HN 0.365 nan 8.150 nan 0.000 0.443 117 V N 0.349 120.290 119.914 0.046 0.000 2.278 117 V HA -0.296 3.819 4.120 -0.007 0.000 0.251 117 V C 2.469 178.590 176.094 0.045 0.000 1.062 117 V CA 2.276 64.598 62.300 0.037 0.000 1.038 117 V CB -1.238 30.613 31.823 0.047 0.000 0.646 117 V HN 0.706 nan 8.190 nan 0.000 0.447 118 V N -3.164 116.772 119.914 0.036 0.000 3.633 118 V HA 0.219 4.334 4.120 -0.007 0.000 0.283 118 V C 0.668 176.761 176.094 -0.003 0.000 1.305 118 V CA 0.597 62.913 62.300 0.026 0.000 1.153 118 V CB -0.540 31.291 31.823 0.012 0.000 0.950 118 V HN 0.601 nan 8.190 nan 0.000 0.432 119 D N -0.576 119.815 120.400 -0.015 0.000 2.947 119 D HA -0.136 4.500 4.640 -0.007 0.000 0.224 119 D C 0.004 176.225 176.300 -0.132 0.000 1.132 119 D CA 0.946 54.929 54.000 -0.028 0.000 0.801 119 D CB -1.412 39.403 40.800 0.025 0.000 1.097 119 D HN 0.495 nan 8.370 nan 0.000 0.431 120 V N 2.066 121.837 119.914 -0.239 0.000 2.364 120 V HA 0.227 4.343 4.120 -0.007 0.000 0.272 120 V C -1.493 174.214 176.094 -0.645 0.000 1.036 120 V CA -1.026 60.923 62.300 -0.584 0.000 0.880 120 V CB 1.596 33.110 31.823 -0.515 0.000 0.991 120 V HN -0.077 nan 8.190 nan 0.000 0.460 121 P HA 0.154 nan 4.420 nan 0.000 0.232 121 P C -0.676 176.313 177.300 -0.517 0.000 1.738 121 P CA 0.445 63.231 63.100 -0.524 0.000 0.948 121 P CB -0.609 30.864 31.700 -0.379 0.000 1.943 122 F N -0.262 119.506 119.950 -0.302 0.000 2.565 122 F HA 0.531 5.054 4.527 -0.007 0.000 0.313 122 F C 1.262 176.908 175.800 -0.256 0.000 1.091 122 F CA -1.364 56.453 58.000 -0.305 0.000 0.915 122 F CB 2.183 40.991 39.000 -0.321 0.000 1.208 122 F HN -0.029 nan 8.300 nan 0.000 0.453 123 G N 0.782 109.546 108.800 -0.060 0.000 2.539 123 G HA2 0.451 4.406 3.960 -0.007 0.000 0.258 123 G HA3 0.451 4.406 3.960 -0.007 0.000 0.258 123 G C -0.089 174.816 174.900 0.010 0.000 1.202 123 G CA -0.443 44.628 45.100 -0.048 0.000 0.851 123 G HN 0.870 nan 8.290 nan 0.000 0.556 124 G N -1.053 107.782 108.800 0.058 0.000 2.444 124 G HA2 0.709 4.665 3.960 -0.007 0.000 0.268 124 G HA3 0.709 4.665 3.960 -0.007 0.000 0.268 124 G C -0.179 174.733 174.900 0.020 0.000 1.203 124 G CA 0.533 45.634 45.100 0.001 0.000 0.835 124 G HN 1.371 nan 8.290 nan 0.000 0.543 125 A N 0.977 123.789 122.820 -0.014 0.000 2.599 125 A HA 0.893 5.209 4.320 -0.007 0.000 0.290 125 A C -0.877 176.715 177.584 0.013 0.000 1.101 125 A CA -0.756 51.292 52.037 0.019 0.000 0.674 125 A CB 2.166 21.172 19.000 0.011 0.000 1.277 125 A HN 0.852 nan 8.150 nan 0.000 0.419 126 K N -0.909 119.523 120.400 0.053 0.000 2.587 126 K HA 0.763 5.079 4.320 -0.007 0.000 0.276 126 K C -1.125 175.553 176.600 0.130 0.000 0.956 126 K CA 0.443 56.770 56.287 0.066 0.000 0.857 126 K CB 2.136 34.658 32.500 0.037 0.000 1.431 126 K HN 1.772 nan 8.250 nan 0.000 0.420 127 A N 0.920 123.840 122.820 0.166 0.000 2.430 127 A HA 0.935 5.250 4.320 -0.007 0.000 0.300 127 A C -0.800 176.936 177.584 0.253 0.000 1.124 127 A CA -0.372 51.828 52.037 0.272 0.000 0.766 127 A CB 1.826 21.067 19.000 0.401 0.000 1.328 127 A HN 0.729 nan 8.150 nan 0.000 0.424 128 G N -0.813 108.165 108.800 0.297 0.000 2.719 128 G HA2 0.588 4.543 3.960 -0.007 0.000 0.298 128 G HA3 0.588 4.543 3.960 -0.007 0.000 0.298 128 G C -1.748 173.205 174.900 0.088 0.000 1.411 128 G CA -0.394 44.844 45.100 0.230 0.000 0.991 128 G HN 1.070 nan 8.290 nan 0.000 0.509 129 V N 1.292 121.197 119.914 -0.015 0.000 2.531 129 V HA 0.446 4.562 4.120 -0.007 0.000 0.301 129 V C 0.198 176.180 176.094 -0.188 0.000 1.034 129 V CA -0.976 61.145 62.300 -0.298 0.000 0.865 129 V CB 1.945 33.373 31.823 -0.660 0.000 0.995 129 V HN 0.746 nan 8.190 nan 0.000 0.424 130 K N 6.125 126.422 120.400 -0.172 0.000 2.333 130 K HA 0.473 4.789 4.320 -0.007 0.000 0.241 130 K C -0.490 176.040 176.600 -0.115 0.000 1.193 130 K CA -0.052 56.195 56.287 -0.067 0.000 1.142 130 K CB -0.104 32.396 32.500 0.000 0.000 1.731 130 K HN 0.781 nan 8.250 nan 0.000 0.344 131 I N -1.613 118.869 120.570 -0.146 0.000 2.969 131 I HA 0.400 4.566 4.170 -0.007 0.000 0.307 131 I C -1.332 174.795 176.117 0.017 0.000 1.149 131 I CA -1.259 59.977 61.300 -0.106 0.000 1.008 131 I CB 2.154 39.905 38.000 -0.414 0.000 1.232 131 I HN 0.097 nan 8.210 nan 0.000 0.435 132 N N 3.800 122.597 118.700 0.162 0.000 2.485 132 N HA 0.427 5.163 4.740 -0.007 0.000 0.243 132 N C -2.106 173.568 175.510 0.274 0.000 0.987 132 N CA -1.825 51.331 53.050 0.177 0.000 0.940 132 N CB 1.472 40.047 38.487 0.146 0.000 1.122 132 N HN 0.400 nan 8.380 nan 0.000 0.509 133 P HA -0.071 nan 4.420 nan 0.000 0.230 133 P C 0.265 177.722 177.300 0.261 0.000 1.158 133 P CA 0.969 64.220 63.100 0.252 0.000 0.769 133 P CB 0.240 32.082 31.700 0.237 0.000 0.807 134 K N -0.707 119.809 120.400 0.194 0.000 2.365 134 K HA 0.008 4.323 4.320 -0.007 0.000 0.199 134 K C 0.744 177.404 176.600 0.100 0.000 1.045 134 K CA 0.664 57.031 56.287 0.132 0.000 0.962 134 K CB -0.273 32.285 32.500 0.096 0.000 0.759 134 K HN 0.115 nan 8.250 nan 0.000 0.469 135 N N 0.034 118.800 118.700 0.109 0.000 2.251 135 N HA 0.055 4.791 4.740 -0.007 0.000 0.217 135 N C -1.083 174.228 175.510 -0.332 0.000 1.124 135 N CA 0.270 53.249 53.050 -0.119 0.000 0.843 135 N CB 0.407 38.750 38.487 -0.240 0.000 1.024 135 N HN 0.086 nan 8.380 nan 0.000 0.501 136 Y N -0.379 119.934 120.300 0.023 0.000 2.477 136 Y HA 0.256 4.804 4.550 -0.003 0.000 0.347 136 Y C 0.812 176.733 175.900 0.036 0.000 0.981 136 Y CA -1.379 56.732 58.100 0.019 0.000 1.033 136 Y CB 1.109 39.578 38.460 0.015 0.000 1.245 136 Y HN -0.157 nan 8.280 nan 0.000 0.455 137 T N -2.240 112.404 114.554 0.150 0.000 2.860 137 T HA 0.053 4.398 4.350 -0.007 0.000 0.299 137 T C 0.626 175.414 174.700 0.147 0.000 1.045 137 T CA -0.476 61.693 62.100 0.113 0.000 1.071 137 T CB 0.737 69.641 68.868 0.061 0.000 0.985 137 T HN 0.577 nan 8.240 nan 0.000 0.537 138 D N 1.013 121.500 120.400 0.145 0.000 2.158 138 D HA -0.146 4.490 4.640 -0.007 0.000 0.197 138 D C 1.912 178.263 176.300 0.085 0.000 0.995 138 D CA 1.369 55.487 54.000 0.196 0.000 0.846 138 D CB -0.561 40.371 40.800 0.220 0.000 0.941 138 D HN 0.739 nan 8.370 nan 0.000 0.456 139 N N 0.785 119.502 118.700 0.029 0.000 2.104 139 N HA -0.178 4.557 4.740 -0.007 0.000 0.190 139 N C 1.468 176.930 175.510 -0.080 0.000 1.024 139 N CA 1.353 54.372 53.050 -0.052 0.000 0.853 139 N CB 0.072 38.541 38.487 -0.030 0.000 1.008 139 N HN 0.227 nan 8.380 nan 0.000 0.424 140 E N -0.175 120.027 120.200 0.003 0.000 2.047 140 E HA -0.091 4.254 4.350 -0.007 0.000 0.191 140 E C 2.056 178.644 176.600 -0.021 0.000 0.987 140 E CA 0.812 57.230 56.400 0.029 0.000 0.799 140 E CB -0.129 29.676 29.700 0.174 0.000 0.752 140 E HN 0.357 nan 8.360 nan 0.000 0.449 141 L N 1.002 122.244 121.223 0.031 0.000 2.042 141 L HA -0.248 4.087 4.340 -0.007 0.000 0.210 141 L C 2.702 179.522 176.870 -0.085 0.000 1.076 141 L CA 1.487 56.376 54.840 0.083 0.000 0.749 141 L CB -0.418 41.843 42.059 0.337 0.000 0.893 141 L HN 0.226 nan 8.230 nan 0.000 0.432 142 E N 0.481 120.335 120.200 -0.576 0.000 2.077 142 E HA -0.250 4.096 4.350 -0.007 0.000 0.193 142 E C 2.194 178.496 176.600 -0.496 0.000 0.989 142 E CA 1.255 56.931 56.400 -1.207 0.000 0.800 142 E CB 0.126 28.901 29.700 -1.540 0.000 0.746 142 E HN 0.345 nan 8.360 nan 0.000 0.452 143 K N 0.140 120.375 120.400 -0.274 0.000 2.063 143 K HA -0.151 4.165 4.320 -0.007 0.000 0.208 143 K C 2.213 178.799 176.600 -0.023 0.000 1.048 143 K CA 1.517 57.731 56.287 -0.122 0.000 0.928 143 K CB -0.141 32.323 32.500 -0.060 0.000 0.713 143 K HN 0.235 nan 8.250 nan 0.000 0.442 144 I N 0.530 121.100 120.570 -0.000 0.000 2.163 144 I HA -0.282 3.883 4.170 -0.007 0.000 0.240 144 I C 2.750 178.968 176.117 0.169 0.000 1.081 144 I CA 1.657 63.018 61.300 0.102 0.000 1.353 144 I CB -0.482 37.471 38.000 -0.078 0.000 1.054 144 I HN 0.309 nan 8.210 nan 0.000 0.407 145 T N -0.343 114.334 114.554 0.204 0.000 2.995 145 T HA -0.097 4.249 4.350 -0.007 0.000 0.269 145 T C 1.974 176.828 174.700 0.257 0.000 1.091 145 T CA 0.932 63.254 62.100 0.370 0.000 1.128 145 T CB -0.145 69.062 68.868 0.566 0.000 0.891 145 T HN 0.271 nan 8.240 nan 0.000 0.492 146 R N -0.166 120.397 120.500 0.105 0.000 2.075 146 R HA 0.190 4.526 4.340 -0.007 0.000 0.226 146 R C 2.740 179.031 176.300 -0.015 0.000 1.114 146 R CA 1.006 57.133 56.100 0.045 0.000 0.972 146 R CB -0.254 30.024 30.300 -0.037 0.000 0.869 146 R HN 0.243 nan 8.270 nan 0.000 0.437 147 R N 0.823 121.287 120.500 -0.060 0.000 2.081 147 R HA -0.133 4.203 4.340 -0.007 0.000 0.235 147 R C 1.837 177.902 176.300 -0.391 0.000 1.131 147 R CA 1.431 57.394 56.100 -0.229 0.000 0.960 147 R CB -0.839 29.317 30.300 -0.240 0.000 0.856 147 R HN 0.121 nan 8.270 nan 0.000 0.436 148 F N 0.792 120.458 119.950 -0.473 0.000 2.161 148 F HA -0.164 4.359 4.527 -0.007 0.000 0.300 148 F C 1.810 177.515 175.800 -0.159 0.000 1.089 148 F CA 2.081 59.857 58.000 -0.373 0.000 1.282 148 F CB -0.691 38.294 39.000 -0.026 0.000 1.010 148 F HN 0.040 nan 8.300 nan 0.000 0.485 149 T N 0.770 115.278 114.554 -0.077 0.000 2.777 149 T HA -0.175 4.171 4.350 -0.007 0.000 0.266 149 T C 2.127 176.760 174.700 -0.112 0.000 1.040 149 T CA 1.486 63.533 62.100 -0.088 0.000 1.141 149 T CB -0.160 68.744 68.868 0.060 0.000 0.868 149 T HN 0.145 nan 8.240 nan 0.000 0.444 150 M N 1.123 120.650 119.600 -0.122 0.000 2.117 150 M HA -0.051 4.424 4.480 -0.007 0.000 0.262 150 M C 2.261 178.475 176.300 -0.143 0.000 1.065 150 M CA 1.466 56.695 55.300 -0.118 0.000 1.114 150 M CB -0.832 31.694 32.600 -0.123 0.000 1.361 150 M HN 0.220 nan 8.290 nan 0.000 0.408 151 E N 0.217 120.283 120.200 -0.223 0.000 2.072 151 E HA -0.033 4.312 4.350 -0.007 0.000 0.190 151 E C 2.283 178.779 176.600 -0.173 0.000 0.982 151 E CA 0.743 57.027 56.400 -0.193 0.000 0.803 151 E CB -0.421 29.143 29.700 -0.227 0.000 0.755 151 E HN 0.499 nan 8.360 nan 0.000 0.453 152 L N 0.742 121.800 121.223 -0.275 0.000 1.990 152 L HA -0.232 4.103 4.340 -0.007 0.000 0.213 152 L C 2.596 179.469 176.870 0.004 0.000 1.072 152 L CA 1.538 56.272 54.840 -0.177 0.000 0.755 152 L CB -0.722 41.155 42.059 -0.303 0.000 0.889 152 L HN 0.093 nan 8.230 nan 0.000 0.432 153 A N -0.062 122.754 122.820 -0.006 0.000 1.902 153 A HA -0.217 4.099 4.320 -0.007 0.000 0.217 153 A C 2.291 179.897 177.584 0.035 0.000 1.181 153 A CA 1.660 53.734 52.037 0.062 0.000 0.623 153 A CB -0.404 18.629 19.000 0.055 0.000 0.818 153 A HN 0.328 nan 8.150 nan 0.000 0.443 154 K N -0.466 119.932 120.400 -0.003 0.000 2.113 154 K HA -0.134 4.181 4.320 -0.007 0.000 0.208 154 K C 0.694 177.317 176.600 0.038 0.000 1.047 154 K CA 1.333 57.621 56.287 0.001 0.000 0.928 154 K CB -0.070 32.418 32.500 -0.019 0.000 0.716 154 K HN 0.217 nan 8.250 nan 0.000 0.446 155 K N -0.423 120.028 120.400 0.085 0.000 2.498 155 K HA 0.114 4.430 4.320 -0.007 0.000 0.207 155 K C 0.385 177.130 176.600 0.242 0.000 1.033 155 K CA 0.339 56.724 56.287 0.163 0.000 1.138 155 K CB 1.015 33.621 32.500 0.177 0.000 0.860 155 K HN 0.343 nan 8.250 nan 0.000 0.490 156 G N 1.534 110.406 108.800 0.121 0.000 2.225 156 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.264 156 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.264 156 G C 0.114 174.905 174.900 -0.181 0.000 1.060 156 G CA -0.146 44.937 45.100 -0.027 0.000 0.833 156 G HN 0.329 nan 8.290 nan 0.000 0.498 157 F N -0.517 119.394 119.950 -0.065 0.000 2.654 157 F HA 0.586 5.109 4.527 -0.007 0.000 0.303 157 F C 0.896 176.642 175.800 -0.091 0.000 1.099 157 F CA -0.293 57.659 58.000 -0.080 0.000 1.270 157 F CB 0.635 39.584 39.000 -0.084 0.000 1.024 157 F HN 0.306 nan 8.300 nan 0.000 0.548 158 I N -0.509 120.086 120.570 0.042 0.000 2.842 158 I HA 0.717 4.882 4.170 -0.007 0.000 0.297 158 I C -0.904 175.187 176.117 -0.043 0.000 1.380 158 I CA -0.335 60.945 61.300 -0.034 0.000 1.018 158 I CB 2.070 40.048 38.000 -0.037 0.000 1.311 158 I HN 0.031 nan 8.210 nan 0.000 0.439 159 G N 5.335 114.016 108.800 -0.198 0.000 2.351 159 G HA2 0.194 4.150 3.960 -0.007 0.000 0.296 159 G HA3 0.194 4.150 3.960 -0.007 0.000 0.296 159 G C -3.080 171.746 174.900 -0.123 0.000 1.685 159 G CA -0.583 44.410 45.100 -0.179 0.000 0.936 159 G HN 0.360 nan 8.290 nan 0.000 0.714 160 P HA -0.016 nan 4.420 nan 0.000 0.220 160 P C 1.695 179.139 177.300 0.239 0.000 1.144 160 P CA 1.954 65.140 63.100 0.143 0.000 0.800 160 P CB 0.306 32.076 31.700 0.117 0.000 0.772 161 G N -1.577 107.297 108.800 0.123 0.000 2.762 161 G HA2 0.060 4.015 3.960 -0.007 0.000 0.209 161 G HA3 0.060 4.015 3.960 -0.007 0.000 0.209 161 G C 1.213 176.136 174.900 0.039 0.000 1.134 161 G CA 0.308 45.482 45.100 0.123 0.000 0.781 161 G HN 0.235 nan 8.290 nan 0.000 0.528 162 V N -1.384 118.514 119.914 -0.027 0.000 2.743 162 V HA 0.327 4.443 4.120 -0.007 0.000 0.237 162 V C 0.057 176.062 176.094 -0.148 0.000 1.113 162 V CA 0.635 62.877 62.300 -0.096 0.000 1.141 162 V CB 0.536 32.276 31.823 -0.138 0.000 0.873 162 V HN 0.101 nan 8.190 nan 0.000 0.486 163 D N -0.250 120.054 120.400 -0.159 0.000 2.738 163 D HA 0.413 5.048 4.640 -0.007 0.000 0.218 163 D C -1.535 174.640 176.300 -0.209 0.000 1.345 163 D CA -0.090 53.794 54.000 -0.192 0.000 0.943 163 D CB 2.200 42.913 40.800 -0.146 0.000 1.514 163 D HN 0.012 nan 8.370 nan 0.000 0.585 164 V N 5.817 125.551 119.914 -0.300 0.000 2.284 164 V HA 0.424 4.540 4.120 -0.007 0.000 0.274 164 V C -1.973 173.977 176.094 -0.241 0.000 1.023 164 V CA -1.377 60.746 62.300 -0.295 0.000 0.808 164 V CB 1.169 32.711 31.823 -0.468 0.000 1.035 164 V HN 0.420 nan 8.190 nan 0.000 0.445 165 P HA 0.659 nan 4.420 nan 0.000 0.293 165 P C -0.358 176.899 177.300 -0.071 0.000 1.298 165 P CA -0.099 62.953 63.100 -0.079 0.000 0.757 165 P CB 0.822 32.513 31.700 -0.014 0.000 1.262 166 A N -2.084 120.712 122.820 -0.040 0.000 2.490 166 A HA 0.600 4.915 4.320 -0.007 0.000 0.292 166 A C -2.982 174.580 177.584 -0.037 0.000 1.047 166 A CA -1.028 50.986 52.037 -0.039 0.000 0.632 166 A CB 0.242 19.215 19.000 -0.044 0.000 1.323 166 A HN 0.298 nan 8.150 nan 0.000 0.448 167 P HA 0.531 nan 4.420 nan 0.000 0.274 167 P C -0.610 176.662 177.300 -0.046 0.000 1.256 167 P CA 0.617 63.677 63.100 -0.066 0.000 0.795 167 P CB 1.228 32.887 31.700 -0.069 0.000 1.038 168 D N -1.352 119.015 120.400 -0.054 0.000 4.052 168 D HA 0.225 4.860 4.640 -0.007 0.000 0.347 168 D C -0.636 175.652 176.300 -0.021 0.000 1.574 168 D CA -0.552 53.436 54.000 -0.019 0.000 0.972 168 D CB 0.166 40.970 40.800 0.006 0.000 1.472 168 D HN 0.140 nan 8.370 nan 0.000 0.623 169 M N 1.053 120.661 119.600 0.014 0.000 2.303 169 M HA 0.178 4.653 4.480 -0.007 0.000 0.350 169 M C 0.042 176.349 176.300 0.011 0.000 1.518 169 M CA 0.740 56.057 55.300 0.028 0.000 1.070 169 M CB 0.624 33.263 32.600 0.064 0.000 1.910 169 M HN 0.469 nan 8.290 nan 0.000 0.458 170 S N 0.197 115.901 115.700 0.006 0.000 3.361 170 S HA -0.122 4.343 4.470 -0.007 0.000 0.288 170 S C 0.114 174.663 174.600 -0.085 0.000 1.269 170 S CA 1.300 59.508 58.200 0.014 0.000 0.976 170 S CB -1.344 61.916 63.200 0.102 0.000 1.162 170 S HN 0.988 nan 8.310 nan 0.000 0.643 171 T N -1.919 112.540 114.554 -0.158 0.000 2.906 171 T HA 0.816 5.161 4.350 -0.007 0.000 0.295 171 T C 0.094 174.700 174.700 -0.157 0.000 1.061 171 T CA 0.064 62.017 62.100 -0.245 0.000 1.000 171 T CB 2.327 70.936 68.868 -0.431 0.000 1.103 171 T HN 0.772 nan 8.240 nan 0.000 0.486 172 G N 0.398 109.100 108.800 -0.164 0.000 2.753 172 G HA2 0.431 4.386 3.960 -0.007 0.000 0.303 172 G HA3 0.431 4.386 3.960 -0.007 0.000 0.303 172 G C 0.187 174.991 174.900 -0.159 0.000 1.242 172 G CA -0.431 44.589 45.100 -0.132 0.000 0.810 172 G HN 0.695 nan 8.290 nan 0.000 0.515 173 E N -0.535 119.582 120.200 -0.139 0.000 2.164 173 E HA -0.292 4.054 4.350 -0.007 0.000 0.206 173 E C 2.382 178.839 176.600 -0.238 0.000 1.032 173 E CA 1.868 58.179 56.400 -0.147 0.000 0.832 173 E CB 0.013 29.640 29.700 -0.123 0.000 0.742 173 E HN 0.409 nan 8.360 nan 0.000 0.460 174 R N 0.511 120.808 120.500 -0.339 0.000 2.062 174 R HA -0.160 4.176 4.340 -0.007 0.000 0.231 174 R C 2.250 177.993 176.300 -0.929 0.000 1.136 174 R CA 1.787 57.504 56.100 -0.638 0.000 0.948 174 R CB -0.042 29.868 30.300 -0.651 0.000 0.845 174 R HN 0.159 nan 8.270 nan 0.000 0.430 175 E N 0.568 120.406 120.200 -0.603 0.000 2.106 175 E HA -0.194 4.152 4.350 -0.007 0.000 0.192 175 E C 2.017 178.567 176.600 -0.083 0.000 0.984 175 E CA 0.834 57.071 56.400 -0.271 0.000 0.806 175 E CB -0.368 29.318 29.700 -0.024 0.000 0.750 175 E HN 0.339 nan 8.360 nan 0.000 0.458 176 M N 1.457 120.984 119.600 -0.122 0.000 2.106 176 M HA -0.111 4.365 4.480 -0.007 0.000 0.259 176 M C 2.446 178.740 176.300 -0.009 0.000 1.068 176 M CA 1.401 56.676 55.300 -0.041 0.000 1.100 176 M CB -1.417 31.150 32.600 -0.055 0.000 1.351 176 M HN 0.146 nan 8.290 nan 0.000 0.404 177 S N -0.544 115.098 115.700 -0.096 0.000 2.368 177 S HA -0.143 4.322 4.470 -0.007 0.000 0.225 177 S C 1.709 176.383 174.600 0.123 0.000 1.030 177 S CA 0.962 59.143 58.200 -0.032 0.000 0.999 177 S CB -0.178 62.941 63.200 -0.135 0.000 0.844 177 S HN 0.505 nan 8.310 nan 0.000 0.459 178 W N 1.406 122.745 121.300 0.064 0.000 2.358 178 W HA 0.068 4.724 4.660 -0.007 0.000 0.303 178 W C 2.141 178.706 176.519 0.078 0.000 1.208 178 W CA -0.027 57.361 57.345 0.071 0.000 1.274 178 W CB -1.317 28.189 29.460 0.078 0.000 1.138 178 W HN 0.361 nan 8.180 nan 0.000 0.515 179 I N 0.412 121.161 120.570 0.298 0.000 2.179 179 I HA -0.290 3.875 4.170 -0.007 0.000 0.242 179 I C 2.577 178.797 176.117 0.172 0.000 1.088 179 I CA 1.794 63.218 61.300 0.207 0.000 1.357 179 I CB -0.896 37.195 38.000 0.152 0.000 1.051 179 I HN -0.159 nan 8.210 nan 0.000 0.409 180 A N -0.059 122.848 122.820 0.145 0.000 1.969 180 A HA -0.276 4.040 4.320 -0.007 0.000 0.218 180 A C 1.958 179.622 177.584 0.134 0.000 1.169 180 A CA 2.222 54.333 52.037 0.123 0.000 0.635 180 A CB -0.638 18.446 19.000 0.140 0.000 0.810 180 A HN 0.496 nan 8.150 nan 0.000 0.445 181 D N -1.359 119.143 120.400 0.170 0.000 2.194 181 D HA -0.117 4.518 4.640 -0.007 0.000 0.204 181 D C 2.038 178.404 176.300 0.111 0.000 0.964 181 D CA 1.797 55.890 54.000 0.155 0.000 0.846 181 D CB -0.002 40.908 40.800 0.185 0.000 0.962 181 D HN 0.396 nan 8.370 nan 0.000 0.490 182 T N -2.102 112.525 114.554 0.121 0.000 2.942 182 T HA -0.155 4.190 4.350 -0.007 0.000 0.265 182 T C 1.923 176.647 174.700 0.040 0.000 1.062 182 T CA 0.733 62.872 62.100 0.065 0.000 1.139 182 T CB -0.684 68.217 68.868 0.055 0.000 0.883 182 T HN 0.297 nan 8.240 nan 0.000 0.468 183 Y N 1.999 122.290 120.300 -0.015 0.000 2.089 183 Y HA 0.067 4.613 4.550 -0.008 0.000 0.282 183 Y C 2.785 178.643 175.900 -0.069 0.000 1.139 183 Y CA 1.720 59.795 58.100 -0.041 0.000 1.123 183 Y CB -0.857 37.578 38.460 -0.041 0.000 0.980 183 Y HN 0.289 nan 8.280 nan 0.000 0.493 184 A N -1.097 121.775 122.820 0.087 0.000 2.024 184 A HA -0.181 4.135 4.320 -0.007 0.000 0.220 184 A C 2.295 179.845 177.584 -0.058 0.000 1.164 184 A CA 2.027 54.022 52.037 -0.070 0.000 0.643 184 A CB -0.973 17.822 19.000 -0.341 0.000 0.806 184 A HN 0.484 nan 8.150 nan 0.000 0.451 185 S N -1.708 113.968 115.700 -0.041 0.000 2.527 185 S HA 0.058 4.524 4.470 -0.007 0.000 0.222 185 S C 1.375 175.906 174.600 -0.114 0.000 0.985 185 S CA 1.132 59.306 58.200 -0.043 0.000 0.921 185 S CB 0.038 63.223 63.200 -0.025 0.000 0.772 185 S HN 0.697 nan 8.310 nan 0.000 0.529 186 T N 1.454 115.917 114.554 -0.153 0.000 2.638 186 T HA 0.270 4.616 4.350 -0.007 0.000 0.169 186 T C 1.646 176.214 174.700 -0.221 0.000 0.790 186 T CA -0.265 61.728 62.100 -0.178 0.000 1.151 186 T CB -0.327 68.442 68.868 -0.166 0.000 2.581 186 T HN 0.029 nan 8.240 nan 0.000 0.391 187 I N 1.549 121.909 120.570 -0.351 0.000 2.248 187 I HA -0.075 4.091 4.170 -0.007 0.000 0.248 187 I C 2.298 178.202 176.117 -0.354 0.000 1.107 187 I CA 1.881 62.954 61.300 -0.378 0.000 1.373 187 I CB -1.850 35.799 38.000 -0.586 0.000 1.055 187 I HN 0.505 nan 8.210 nan 0.000 0.418 188 G N -0.650 107.853 108.800 -0.497 0.000 3.284 188 G HA2 -0.083 3.873 3.960 -0.007 0.000 0.236 188 G HA3 -0.083 3.873 3.960 -0.007 0.000 0.236 188 G C 1.380 176.222 174.900 -0.098 0.000 1.158 188 G CA -0.172 44.800 45.100 -0.214 0.000 0.774 188 G HN 0.479 nan 8.290 nan 0.000 0.545 189 H N -0.359 118.554 119.070 -0.261 0.000 2.460 189 H HA -0.125 4.426 4.556 -0.007 0.000 0.297 189 H C 0.872 175.869 175.328 -0.551 0.000 1.103 189 H CA 1.216 57.019 56.048 -0.407 0.000 1.292 189 H CB 0.271 29.706 29.762 -0.545 0.000 1.376 189 H HN 0.559 nan 8.280 nan 0.000 0.531 190 Y N -0.420 119.821 120.300 -0.099 0.000 2.467 190 Y HA 0.105 4.650 4.550 -0.007 0.000 0.250 190 Y C 0.379 176.242 175.900 -0.061 0.000 1.155 190 Y CA -0.468 57.557 58.100 -0.124 0.000 1.249 190 Y CB 0.711 39.135 38.460 -0.060 0.000 1.146 190 Y HN 0.060 nan 8.280 nan 0.000 0.524 191 D N 1.371 121.809 120.400 0.064 0.000 2.316 191 D HA 0.033 4.668 4.640 -0.007 0.000 0.245 191 D C 1.104 177.448 176.300 0.074 0.000 1.171 191 D CA 0.140 54.191 54.000 0.085 0.000 0.856 191 D CB 0.947 41.820 40.800 0.122 0.000 1.090 191 D HN 0.308 nan 8.370 nan 0.000 0.476 192 I N 3.632 124.242 120.570 0.066 0.000 2.530 192 I HA -0.225 3.940 4.170 -0.007 0.000 0.257 192 I C 0.604 176.830 176.117 0.183 0.000 1.179 192 I CA 0.819 62.163 61.300 0.072 0.000 1.440 192 I CB 0.193 38.194 38.000 0.001 0.000 1.087 192 I HN 0.291 nan 8.210 nan 0.000 0.440 193 N N 0.617 119.402 118.700 0.141 0.000 2.275 193 N HA 0.205 4.940 4.740 -0.007 0.000 0.236 193 N C 1.390 176.960 175.510 0.100 0.000 1.154 193 N CA 0.623 53.742 53.050 0.114 0.000 0.866 193 N CB 0.718 39.224 38.487 0.031 0.000 1.093 193 N HN 0.266 nan 8.380 nan 0.000 0.515 194 A N 0.503 123.398 122.820 0.124 0.000 1.948 194 A HA -0.219 4.096 4.320 -0.007 0.000 0.220 194 A C 1.532 179.095 177.584 -0.036 0.000 1.177 194 A CA 1.511 53.615 52.037 0.112 0.000 0.636 194 A CB -0.736 18.297 19.000 0.056 0.000 0.815 194 A HN 0.365 nan 8.150 nan 0.000 0.449 195 H N -0.925 118.193 119.070 0.081 0.000 2.546 195 H HA 0.297 4.849 4.556 -0.008 0.000 0.277 195 H C 1.851 177.185 175.328 0.010 0.000 1.004 195 H CA 0.715 56.789 56.048 0.044 0.000 1.231 195 H CB 0.006 29.790 29.762 0.036 0.000 1.382 195 H HN 0.521 nan 8.280 nan 0.000 0.580 196 A N 0.520 123.382 122.820 0.069 0.000 2.302 196 A HA 0.015 4.331 4.320 -0.007 0.000 0.219 196 A C 2.035 179.701 177.584 0.136 0.000 1.243 196 A CA 0.409 52.504 52.037 0.097 0.000 0.856 196 A CB -1.144 17.802 19.000 -0.091 0.000 0.893 196 A HN 0.738 nan 8.150 nan 0.000 0.491 197 C N -2.295 116.969 119.300 -0.059 0.000 2.449 197 C HA 0.423 4.878 4.460 -0.007 0.000 0.283 197 C C 0.825 175.712 174.990 -0.172 0.000 1.453 197 C CA 0.371 59.226 59.018 -0.272 0.000 1.779 197 C CB -1.724 25.553 27.740 -0.772 0.000 1.779 197 C HN 0.464 nan 8.230 nan 0.000 0.546 198 V N 0.230 120.117 119.914 -0.046 0.000 3.225 198 V HA 0.680 4.796 4.120 -0.007 0.000 0.293 198 V C -0.471 175.640 176.094 0.028 0.000 1.405 198 V CA 0.648 62.929 62.300 -0.032 0.000 1.038 198 V CB 2.382 34.189 31.823 -0.026 0.000 1.123 198 V HN 0.635 nan 8.190 nan 0.000 0.447 199 T N 0.331 114.892 114.554 0.011 0.000 2.888 199 T HA 0.765 5.111 4.350 -0.007 0.000 0.288 199 T C 0.680 175.387 174.700 0.012 0.000 1.063 199 T CA -0.056 62.069 62.100 0.041 0.000 1.010 199 T CB 1.493 70.401 68.868 0.067 0.000 1.214 199 T HN 2.565 nan 8.240 nan 0.000 0.533 200 G N 0.640 109.451 108.800 0.017 0.000 2.137 200 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.237 200 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.237 200 G C -0.104 174.784 174.900 -0.020 0.000 1.002 200 G CA 0.150 45.244 45.100 -0.010 0.000 0.702 200 G HN 0.875 nan 8.290 nan 0.000 0.515 201 K N 0.541 120.942 120.400 0.003 0.000 2.168 201 K HA 0.410 4.725 4.320 -0.007 0.000 0.258 201 K C -2.073 174.518 176.600 -0.015 0.000 1.010 201 K CA -1.589 54.698 56.287 -0.001 0.000 0.929 201 K CB 0.682 33.203 32.500 0.035 0.000 0.998 201 K HN 0.070 nan 8.250 nan 0.000 0.479 202 P HA 0.006 nan 4.420 nan 0.000 0.272 202 P C 0.701 177.994 177.300 -0.012 0.000 1.240 202 P CA -0.259 62.821 63.100 -0.032 0.000 0.791 202 P CB 0.421 32.097 31.700 -0.040 0.000 0.978 203 I N 0.526 121.090 120.570 -0.011 0.000 2.315 203 I HA -0.182 3.984 4.170 -0.007 0.000 0.248 203 I C 2.026 178.144 176.117 0.002 0.000 1.117 203 I CA 2.063 63.365 61.300 0.003 0.000 1.404 203 I CB -1.662 36.344 38.000 0.010 0.000 1.071 203 I HN 0.385 nan 8.210 nan 0.000 0.419 204 S N 0.709 116.408 115.700 -0.002 0.000 2.474 204 S HA -0.135 4.331 4.470 -0.007 0.000 0.235 204 S C 1.473 176.066 174.600 -0.011 0.000 0.997 204 S CA 0.677 58.875 58.200 -0.003 0.000 0.949 204 S CB -0.207 62.994 63.200 0.002 0.000 0.766 204 S HN 0.507 nan 8.310 nan 0.000 0.517 205 Q N 0.298 120.094 119.800 -0.006 0.000 2.198 205 Q HA 0.358 4.694 4.340 -0.007 0.000 0.209 205 Q C 1.144 177.134 176.000 -0.017 0.000 0.848 205 Q CA 0.552 56.352 55.803 -0.005 0.000 0.974 205 Q CB 0.760 29.522 28.738 0.040 0.000 1.115 205 Q HN 0.756 nan 8.270 nan 0.000 0.494 206 G N 0.213 109.001 108.800 -0.020 0.000 2.192 206 G HA2 -0.182 3.773 3.960 -0.007 0.000 0.193 206 G HA3 -0.182 3.773 3.960 -0.007 0.000 0.193 206 G C 0.525 175.437 174.900 0.020 0.000 0.999 206 G CA -0.394 44.698 45.100 -0.013 0.000 0.659 206 G HN 0.538 nan 8.290 nan 0.000 0.503 207 G N -0.593 108.220 108.800 0.022 0.000 2.716 207 G HA2 0.476 4.432 3.960 -0.007 0.000 0.251 207 G HA3 0.476 4.432 3.960 -0.007 0.000 0.251 207 G C -0.021 174.906 174.900 0.045 0.000 1.224 207 G CA 0.226 45.344 45.100 0.031 0.000 0.891 207 G HN 0.878 nan 8.290 nan 0.000 0.561 208 I N -1.155 119.451 120.570 0.059 0.000 2.689 208 I HA 0.266 4.432 4.170 -0.007 0.000 0.299 208 I C -0.034 176.140 176.117 0.095 0.000 1.059 208 I CA -1.106 60.249 61.300 0.092 0.000 1.055 208 I CB 2.003 40.078 38.000 0.126 0.000 1.243 208 I HN 0.712 nan 8.210 nan 0.000 0.425 209 H N 5.810 124.899 119.070 0.032 0.000 3.216 209 H HA 0.123 4.675 4.556 -0.007 0.000 0.283 209 H C 1.032 176.391 175.328 0.051 0.000 0.921 209 H CA 1.793 57.857 56.048 0.027 0.000 1.419 209 H CB 0.206 29.966 29.762 -0.003 0.000 1.460 209 H HN 0.820 nan 8.280 nan 0.000 0.553 210 G N 4.000 112.635 108.800 -0.275 0.000 2.159 210 G HA2 -0.388 3.567 3.960 -0.007 0.000 0.256 210 G HA3 -0.388 3.567 3.960 -0.007 0.000 0.256 210 G C 1.465 176.358 174.900 -0.012 0.000 0.977 210 G CA 0.646 45.692 45.100 -0.089 0.000 0.652 210 G HN 0.693 nan 8.290 nan 0.000 0.531 211 R N 0.903 121.395 120.500 -0.012 0.000 2.081 211 R HA 0.125 4.461 4.340 -0.007 0.000 0.235 211 R C 2.381 178.643 176.300 -0.063 0.000 1.131 211 R CA 2.236 58.331 56.100 -0.008 0.000 0.960 211 R CB -0.703 29.604 30.300 0.012 0.000 0.856 211 R HN 0.777 nan 8.270 nan 0.000 0.436 212 I N 0.348 120.855 120.570 -0.105 0.000 2.264 212 I HA -0.239 3.926 4.170 -0.007 0.000 0.248 212 I C 1.339 177.278 176.117 -0.296 0.000 1.111 212 I CA 2.004 63.214 61.300 -0.151 0.000 1.382 212 I CB -0.115 37.804 38.000 -0.135 0.000 1.060 212 I HN 0.382 nan 8.210 nan 0.000 0.418 213 S N 0.365 115.832 115.700 -0.388 0.000 2.575 213 S HA 0.309 4.775 4.470 -0.007 0.000 0.215 213 S C 2.021 176.558 174.600 -0.105 0.000 0.966 213 S CA 0.156 58.032 58.200 -0.540 0.000 0.911 213 S CB -0.056 62.828 63.200 -0.526 0.000 0.780 213 S HN 0.475 nan 8.310 nan 0.000 0.514 214 A N 2.496 125.281 122.820 -0.059 0.000 1.884 214 A HA -0.180 4.136 4.320 -0.007 0.000 0.219 214 A C 2.427 180.010 177.584 -0.001 0.000 1.197 214 A CA 2.478 54.513 52.037 -0.003 0.000 0.637 214 A CB -1.844 17.151 19.000 -0.008 0.000 0.827 214 A HN 0.592 nan 8.150 nan 0.000 0.450 215 T N -1.296 113.253 114.554 -0.009 0.000 2.915 215 T HA 0.052 4.398 4.350 -0.007 0.000 0.269 215 T C 1.793 176.516 174.700 0.039 0.000 1.071 215 T CA 1.896 63.996 62.100 -0.001 0.000 1.132 215 T CB -0.608 68.254 68.868 -0.010 0.000 0.878 215 T HN 0.494 nan 8.240 nan 0.000 0.479 216 G N 0.880 109.743 108.800 0.105 0.000 2.418 216 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.217 216 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.217 216 G C 1.773 176.808 174.900 0.224 0.000 1.158 216 G CA 0.703 45.935 45.100 0.220 0.000 0.771 216 G HN 0.522 nan 8.290 nan 0.000 0.545 217 R N 0.297 120.852 120.500 0.093 0.000 2.115 217 R HA -0.011 4.324 4.340 -0.007 0.000 0.230 217 R C 2.654 178.909 176.300 -0.076 0.000 1.111 217 R CA 1.390 57.289 56.100 -0.336 0.000 0.976 217 R CB -0.499 29.537 30.300 -0.440 0.000 0.870 217 R HN 0.337 nan 8.270 nan 0.000 0.445 218 G N -0.352 108.456 108.800 0.012 0.000 2.430 218 G HA2 -0.116 3.839 3.960 -0.007 0.000 0.216 218 G HA3 -0.116 3.839 3.960 -0.007 0.000 0.216 218 G C 1.341 176.219 174.900 -0.038 0.000 1.146 218 G CA 0.313 45.428 45.100 0.025 0.000 0.793 218 G HN 0.179 nan 8.290 nan 0.000 0.537 219 V N 0.660 120.557 119.914 -0.028 0.000 2.407 219 V HA -0.144 3.971 4.120 -0.007 0.000 0.248 219 V C 2.275 178.353 176.094 -0.027 0.000 1.055 219 V CA 1.750 64.022 62.300 -0.047 0.000 1.049 219 V CB -0.585 31.231 31.823 -0.013 0.000 0.662 219 V HN 0.417 nan 8.190 nan 0.000 0.455 220 F N 1.310 121.166 119.950 -0.157 0.000 2.046 220 F HA -0.232 4.291 4.527 -0.008 0.000 0.297 220 F C 2.357 178.052 175.800 -0.175 0.000 1.123 220 F CA 2.366 60.218 58.000 -0.247 0.000 1.199 220 F CB -0.710 38.031 39.000 -0.433 0.000 0.972 220 F HN 0.254 nan 8.300 nan 0.000 0.474 221 H N -0.572 118.319 119.070 -0.298 0.000 2.421 221 H HA -0.010 4.542 4.556 -0.007 0.000 0.298 221 H C 2.482 177.682 175.328 -0.213 0.000 1.087 221 H CA 1.137 56.969 56.048 -0.359 0.000 1.330 221 H CB -0.777 28.910 29.762 -0.125 0.000 1.388 221 H HN 0.466 nan 8.280 nan 0.000 0.526 222 G N 0.705 109.487 108.800 -0.030 0.000 2.480 222 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.216 222 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.216 222 G C 1.650 176.644 174.900 0.157 0.000 1.200 222 G CA 1.160 46.296 45.100 0.060 0.000 0.782 222 G HN 0.299 nan 8.290 nan 0.000 0.554 223 I N 0.513 121.098 120.570 0.025 0.000 2.091 223 I HA -0.247 3.919 4.170 -0.007 0.000 0.239 223 I C 2.673 178.799 176.117 0.015 0.000 1.061 223 I CA 1.839 63.175 61.300 0.060 0.000 1.317 223 I CB -0.384 37.676 38.000 0.101 0.000 1.031 223 I HN 0.328 nan 8.210 nan 0.000 0.401 224 E N 1.067 121.200 120.200 -0.112 0.000 2.136 224 E HA -0.315 4.031 4.350 -0.007 0.000 0.208 224 E C 1.929 178.427 176.600 -0.170 0.000 1.035 224 E CA 1.872 58.125 56.400 -0.245 0.000 0.838 224 E CB -0.088 29.320 29.700 -0.487 0.000 0.748 224 E HN 0.480 nan 8.360 nan 0.000 0.459 225 N N -0.823 117.831 118.700 -0.077 0.000 2.223 225 N HA -0.134 4.601 4.740 -0.007 0.000 0.185 225 N C 1.627 176.986 175.510 -0.251 0.000 1.016 225 N CA 1.136 54.104 53.050 -0.137 0.000 0.863 225 N CB -0.184 38.231 38.487 -0.120 0.000 0.983 225 N HN 0.200 nan 8.380 nan 0.000 0.429 226 F N 0.484 120.351 119.950 -0.139 0.000 2.317 226 F HA 0.157 4.679 4.527 -0.007 0.000 0.290 226 F C 2.011 177.725 175.800 -0.145 0.000 1.075 226 F CA -0.190 57.705 58.000 -0.176 0.000 1.380 226 F CB -0.241 38.617 39.000 -0.237 0.000 1.093 226 F HN -0.139 nan 8.300 nan 0.000 0.524 227 I N 0.411 120.968 120.570 -0.021 0.000 3.010 227 I HA -0.226 3.940 4.170 -0.007 0.000 0.271 227 I C 0.491 176.498 176.117 -0.185 0.000 1.293 227 I CA 1.350 62.560 61.300 -0.150 0.000 1.452 227 I CB -0.702 37.037 38.000 -0.435 0.000 1.082 227 I HN 0.087 nan 8.210 nan 0.000 0.484 228 N N 0.630 119.242 118.700 -0.146 0.000 2.672 228 N HA 0.199 4.935 4.740 -0.007 0.000 0.295 228 N C -0.894 174.566 175.510 -0.082 0.000 1.924 228 N CA -0.103 52.861 53.050 -0.144 0.000 0.851 228 N CB 0.076 38.447 38.487 -0.193 0.000 1.281 228 N HN 0.016 nan 8.380 nan 0.000 0.494 229 E N 0.118 120.301 120.200 -0.027 0.000 2.646 229 E HA 0.368 4.714 4.350 -0.007 0.000 0.336 229 E C 0.217 176.849 176.600 0.053 0.000 1.027 229 E CA -0.242 56.167 56.400 0.015 0.000 0.765 229 E CB 0.134 29.868 29.700 0.056 0.000 1.545 229 E HN 0.258 nan 8.360 nan 0.000 0.382 230 A N 2.371 125.195 122.820 0.007 0.000 1.927 230 A HA -0.283 4.033 4.320 -0.007 0.000 0.220 230 A C 2.096 179.674 177.584 -0.009 0.000 1.185 230 A CA 2.624 54.660 52.037 -0.001 0.000 0.639 230 A CB -0.860 18.130 19.000 -0.016 0.000 0.820 230 A HN 0.767 nan 8.150 nan 0.000 0.451 231 S N -1.542 114.129 115.700 -0.048 0.000 2.383 231 S HA -0.236 4.230 4.470 -0.007 0.000 0.229 231 S C 1.835 176.323 174.600 -0.188 0.000 1.030 231 S CA 1.733 59.843 58.200 -0.150 0.000 1.002 231 S CB -0.774 62.274 63.200 -0.252 0.000 0.829 231 S HN 0.598 nan 8.310 nan 0.000 0.467 232 Y N 0.688 120.995 120.300 0.011 0.000 2.397 232 Y HA 0.309 4.855 4.550 -0.007 0.000 0.292 232 Y C 2.601 178.519 175.900 0.029 0.000 1.115 232 Y CA 0.568 58.695 58.100 0.044 0.000 1.208 232 Y CB -0.236 38.293 38.460 0.115 0.000 1.046 232 Y HN 0.204 nan 8.280 nan 0.000 0.552 233 M N -1.045 118.641 119.600 0.144 0.000 2.349 233 M HA -0.109 4.366 4.480 -0.007 0.000 0.266 233 M C 2.069 178.397 176.300 0.047 0.000 1.076 233 M CA 0.833 56.181 55.300 0.079 0.000 1.126 233 M CB -1.119 31.507 32.600 0.043 0.000 1.392 233 M HN 0.094 nan 8.290 nan 0.000 0.440 234 S N 1.457 117.173 115.700 0.026 0.000 2.354 234 S HA -0.095 4.371 4.470 -0.007 0.000 0.219 234 S C 1.875 176.485 174.600 0.017 0.000 1.035 234 S CA 1.211 59.416 58.200 0.008 0.000 1.037 234 S CB -0.262 62.928 63.200 -0.018 0.000 0.956 234 S HN 0.358 nan 8.310 nan 0.000 0.428 235 I N 1.313 121.893 120.570 0.018 0.000 2.623 235 I HA -0.108 4.058 4.170 -0.007 0.000 0.261 235 I C 1.645 177.790 176.117 0.047 0.000 1.204 235 I CA 1.285 62.602 61.300 0.028 0.000 1.444 235 I CB -1.377 36.644 38.000 0.035 0.000 1.094 235 I HN 0.280 nan 8.210 nan 0.000 0.451 236 L N 0.111 121.367 121.223 0.055 0.000 2.590 236 L HA 0.284 4.620 4.340 -0.007 0.000 0.227 236 L C 1.181 178.077 176.870 0.044 0.000 1.099 236 L CA 0.265 55.138 54.840 0.054 0.000 0.872 236 L CB -0.148 41.948 42.059 0.062 0.000 1.088 236 L HN 0.383 nan 8.230 nan 0.000 0.479 237 G N 1.717 110.539 108.800 0.036 0.000 2.367 237 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.295 237 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.295 237 G C -0.275 174.645 174.900 0.033 0.000 1.019 237 G CA 0.326 45.444 45.100 0.031 0.000 1.224 237 G HN 0.253 nan 8.290 nan 0.000 0.510 238 M N -0.411 119.208 119.600 0.032 0.000 2.575 238 M HA 0.471 4.947 4.480 -0.007 0.000 0.284 238 M C 0.152 176.465 176.300 0.021 0.000 1.253 238 M CA -0.789 54.529 55.300 0.030 0.000 0.861 238 M CB 2.482 35.102 32.600 0.034 0.000 1.733 238 M HN 0.243 nan 8.290 nan 0.000 0.462 239 T N 1.956 116.522 114.554 0.019 0.000 2.771 239 T HA 0.455 4.800 4.350 -0.007 0.000 0.291 239 T C -2.517 172.179 174.700 -0.007 0.000 0.954 239 T CA -1.484 60.622 62.100 0.011 0.000 1.045 239 T CB 0.600 69.478 68.868 0.018 0.000 0.917 239 T HN 0.222 nan 8.240 nan 0.000 0.484 240 P HA 0.412 nan 4.420 nan 0.000 0.266 240 P C 0.365 177.623 177.300 -0.071 0.000 1.193 240 P CA 0.849 63.917 63.100 -0.053 0.000 0.770 240 P CB 0.170 31.847 31.700 -0.038 0.000 0.836 241 G N 0.566 109.268 108.800 -0.163 0.000 2.603 241 G HA2 -0.163 3.792 3.960 -0.007 0.000 0.686 241 G HA3 -0.163 3.792 3.960 -0.007 0.000 0.686 241 G C -0.236 174.534 174.900 -0.217 0.000 1.286 241 G CA -0.791 44.208 45.100 -0.168 0.000 0.871 241 G HN 0.267 nan 8.290 nan 0.000 0.568 242 F N 1.618 121.635 119.950 0.111 0.000 2.714 242 F HA 0.266 4.789 4.527 -0.007 0.000 0.294 242 F C 2.754 178.627 175.800 0.122 0.000 1.120 242 F CA 1.312 59.392 58.000 0.134 0.000 1.398 242 F CB -0.212 38.910 39.000 0.204 0.000 1.120 242 F HN 0.773 nan 8.300 nan 0.000 0.589 243 G N 0.823 109.774 108.800 0.252 0.000 2.606 243 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.221 243 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.221 243 G C 1.292 176.272 174.900 0.134 0.000 1.152 243 G CA 1.744 46.943 45.100 0.166 0.000 0.765 243 G HN 0.489 nan 8.290 nan 0.000 0.595 244 D N -0.691 119.783 120.400 0.124 0.000 2.395 244 D HA 0.161 4.797 4.640 -0.007 0.000 0.213 244 D C 0.388 176.761 176.300 0.122 0.000 1.110 244 D CA -0.162 53.898 54.000 0.099 0.000 0.835 244 D CB 0.302 41.145 40.800 0.072 0.000 0.965 244 D HN 0.040 nan 8.370 nan 0.000 0.505 245 K N 0.431 120.940 120.400 0.182 0.000 2.154 245 K HA 0.412 4.728 4.320 -0.007 0.000 0.264 245 K C -0.261 176.479 176.600 0.233 0.000 1.008 245 K CA -0.097 56.322 56.287 0.220 0.000 0.937 245 K CB 1.650 34.335 32.500 0.309 0.000 1.002 245 K HN -0.150 nan 8.250 nan 0.000 0.469 246 T N 2.070 116.755 114.554 0.218 0.000 2.893 246 T HA 0.757 5.103 4.350 -0.007 0.000 0.291 246 T C -1.643 173.215 174.700 0.262 0.000 1.028 246 T CA -0.668 61.529 62.100 0.162 0.000 0.995 246 T CB 0.217 69.131 68.868 0.076 0.000 1.051 246 T HN 0.405 nan 8.240 nan 0.000 0.470 247 F N 2.082 122.069 119.950 0.062 0.000 2.686 247 F HA 0.846 5.369 4.527 -0.008 0.000 0.311 247 F C -1.623 174.197 175.800 0.034 0.000 1.128 247 F CA -1.233 56.802 58.000 0.057 0.000 0.946 247 F CB 0.974 40.019 39.000 0.074 0.000 1.336 247 F HN 0.442 nan 8.300 nan 0.000 0.457 248 V N 2.707 122.753 119.914 0.219 0.000 2.789 248 V HA 0.872 4.987 4.120 -0.007 0.000 0.311 248 V C -1.910 174.321 176.094 0.228 0.000 1.073 248 V CA -0.592 61.765 62.300 0.096 0.000 0.921 248 V CB 1.857 33.699 31.823 0.031 0.000 1.009 248 V HN 1.336 nan 8.190 nan 0.000 0.426 249 V N 6.250 126.269 119.914 0.175 0.000 2.495 249 V HA 0.594 4.710 4.120 -0.007 0.000 0.298 249 V C -0.525 175.635 176.094 0.110 0.000 1.031 249 V CA -0.349 62.057 62.300 0.177 0.000 0.871 249 V CB 1.678 33.646 31.823 0.243 0.000 0.988 249 V HN 1.121 nan 8.190 nan 0.000 0.432 250 Q N 4.799 124.660 119.800 0.100 0.000 2.331 250 Q HA 0.613 4.948 4.340 -0.007 0.000 0.257 250 Q C -0.076 175.985 176.000 0.102 0.000 0.957 250 Q CA 0.407 56.262 55.803 0.086 0.000 0.923 250 Q CB 1.053 29.835 28.738 0.073 0.000 1.212 250 Q HN 1.786 nan 8.270 nan 0.000 0.443 251 G N 3.421 112.293 108.800 0.119 0.000 3.209 251 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.686 251 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.686 251 G C -1.149 173.878 174.900 0.212 0.000 1.065 251 G CA -0.503 44.679 45.100 0.138 0.000 0.812 251 G HN 0.614 nan 8.290 nan 0.000 0.573 252 F N 3.629 123.587 119.950 0.012 0.000 2.841 252 F HA 0.559 5.082 4.527 -0.008 0.000 0.358 252 F C 1.096 176.889 175.800 -0.012 0.000 1.261 252 F CA 0.155 58.148 58.000 -0.011 0.000 1.233 252 F CB 0.101 39.086 39.000 -0.026 0.000 1.008 252 F HN 0.790 nan 8.300 nan 0.000 0.507 253 G N 0.746 109.513 108.800 -0.055 0.000 2.714 253 G HA2 0.014 3.970 3.960 -0.007 0.000 0.197 253 G HA3 0.014 3.970 3.960 -0.007 0.000 0.197 253 G C 0.771 175.589 174.900 -0.138 0.000 1.449 253 G CA -0.191 44.852 45.100 -0.096 0.000 1.065 253 G HN 0.311 nan 8.290 nan 0.000 0.575 254 N N -0.932 117.739 118.700 -0.047 0.000 2.120 254 N HA -0.140 4.595 4.740 -0.007 0.000 0.188 254 N C 2.247 177.808 175.510 0.085 0.000 1.024 254 N CA 1.377 54.442 53.050 0.026 0.000 0.852 254 N CB -0.025 38.475 38.487 0.022 0.000 1.003 254 N HN 0.222 nan 8.380 nan 0.000 0.424 255 V N -0.058 119.881 119.914 0.043 0.000 2.446 255 V HA 0.133 4.248 4.120 -0.007 0.000 0.244 255 V C 1.997 178.122 176.094 0.051 0.000 1.039 255 V CA 1.919 64.256 62.300 0.061 0.000 1.045 255 V CB -0.924 30.925 31.823 0.044 0.000 0.681 255 V HN 0.259 nan 8.190 nan 0.000 0.459 256 G N 0.749 109.566 108.800 0.029 0.000 2.480 256 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.216 256 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.216 256 G C 1.529 176.431 174.900 0.002 0.000 1.200 256 G CA 1.467 46.605 45.100 0.064 0.000 0.782 256 G HN 0.559 nan 8.290 nan 0.000 0.554 257 L N 0.576 121.640 121.223 -0.265 0.000 1.978 257 L HA -0.189 4.146 4.340 -0.007 0.000 0.218 257 L C 2.605 179.261 176.870 -0.357 0.000 1.075 257 L CA 2.597 57.113 54.840 -0.541 0.000 0.767 257 L CB -1.258 40.236 42.059 -0.941 0.000 0.890 257 L HN 0.427 nan 8.230 nan 0.000 0.434 258 H N -1.328 117.652 119.070 -0.149 0.000 2.462 258 H HA 0.032 4.583 4.556 -0.008 0.000 0.292 258 H C 2.262 177.551 175.328 -0.064 0.000 1.049 258 H CA 1.033 56.979 56.048 -0.170 0.000 1.334 258 H CB -0.089 29.626 29.762 -0.079 0.000 1.404 258 H HN 0.367 nan 8.280 nan 0.000 0.544 259 S N 0.595 116.369 115.700 0.124 0.000 2.351 259 S HA -0.271 4.195 4.470 -0.007 0.000 0.220 259 S C 2.166 176.795 174.600 0.048 0.000 1.035 259 S CA 1.480 59.745 58.200 0.107 0.000 1.031 259 S CB -0.343 62.892 63.200 0.057 0.000 0.928 259 S HN 0.390 nan 8.310 nan 0.000 0.433 260 M N 1.407 121.070 119.600 0.106 0.000 2.088 260 M HA -0.260 4.216 4.480 -0.007 0.000 0.256 260 M C 2.276 178.657 176.300 0.135 0.000 1.071 260 M CA 1.691 57.139 55.300 0.247 0.000 1.097 260 M CB -0.266 32.499 32.600 0.275 0.000 1.315 260 M HN 0.206 nan 8.290 nan 0.000 0.406 261 R N -1.050 119.408 120.500 -0.069 0.000 2.113 261 R HA -0.222 4.113 4.340 -0.007 0.000 0.244 261 R C 1.975 178.184 176.300 -0.153 0.000 1.142 261 R CA 2.431 58.415 56.100 -0.193 0.000 0.953 261 R CB -0.764 29.271 30.300 -0.442 0.000 0.860 261 R HN 0.537 nan 8.270 nan 0.000 0.438 262 Y N 0.482 120.752 120.300 -0.050 0.000 2.243 262 Y HA -0.106 4.439 4.550 -0.007 0.000 0.293 262 Y C 2.354 178.092 175.900 -0.270 0.000 1.124 262 Y CA 0.593 58.553 58.100 -0.234 0.000 1.159 262 Y CB -0.136 38.083 38.460 -0.403 0.000 1.008 262 Y HN -0.033 nan 8.280 nan 0.000 0.527 263 L N -0.773 120.421 121.223 -0.048 0.000 1.989 263 L HA -0.304 4.032 4.340 -0.007 0.000 0.211 263 L C 2.623 179.530 176.870 0.062 0.000 1.071 263 L CA 1.691 56.424 54.840 -0.178 0.000 0.749 263 L CB -0.862 40.883 42.059 -0.522 0.000 0.890 263 L HN 0.413 nan 8.230 nan 0.000 0.431 264 H N 0.917 120.070 119.070 0.139 0.000 2.289 264 H HA -0.268 4.283 4.556 -0.007 0.000 0.294 264 H C 2.421 177.785 175.328 0.061 0.000 1.095 264 H CA 2.320 58.451 56.048 0.139 0.000 1.256 264 H CB -0.001 29.819 29.762 0.097 0.000 1.359 264 H HN 0.202 nan 8.280 nan 0.000 0.487 265 R N -0.479 120.093 120.500 0.119 0.000 2.170 265 R HA -0.159 4.177 4.340 -0.007 0.000 0.242 265 R C 1.012 177.216 176.300 -0.160 0.000 1.145 265 R CA 1.632 57.732 56.100 0.001 0.000 0.984 265 R CB -0.237 30.113 30.300 0.083 0.000 0.869 265 R HN 0.205 nan 8.270 nan 0.000 0.455 266 F N -0.647 119.216 119.950 -0.145 0.000 2.668 266 F HA 0.324 4.846 4.527 -0.008 0.000 0.297 266 F C 1.310 177.127 175.800 0.028 0.000 1.124 266 F CA 0.502 58.474 58.000 -0.048 0.000 1.353 266 F CB 1.225 40.230 39.000 0.008 0.000 0.992 266 F HN 0.278 nan 8.300 nan 0.000 0.524 267 G N -0.049 108.771 108.800 0.034 0.000 2.194 267 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.236 267 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.236 267 G C 0.585 175.554 174.900 0.114 0.000 0.987 267 G CA -0.161 44.963 45.100 0.041 0.000 0.635 267 G HN 0.635 nan 8.290 nan 0.000 0.520 268 A N -0.118 122.810 122.820 0.178 0.000 2.386 268 A HA 0.652 4.968 4.320 -0.007 0.000 0.246 268 A C 0.500 178.240 177.584 0.260 0.000 1.089 268 A CA 1.057 53.279 52.037 0.308 0.000 0.790 268 A CB 0.495 19.734 19.000 0.398 0.000 1.042 268 A HN 0.783 nan 8.150 nan 0.000 0.497 269 K N 0.351 120.875 120.400 0.207 0.000 2.463 269 K HA 0.422 4.737 4.320 -0.007 0.000 0.255 269 K C -1.441 174.921 176.600 -0.398 0.000 0.942 269 K CA -0.481 55.792 56.287 -0.024 0.000 0.814 269 K CB 1.345 33.830 32.500 -0.025 0.000 1.122 269 K HN 0.732 nan 8.250 nan 0.000 0.425 270 C N 7.740 126.695 119.300 -0.576 0.000 2.281 270 C HA 0.338 4.793 4.460 -0.007 0.000 0.336 270 C C 1.683 176.377 174.990 -0.492 0.000 1.217 270 C CA -0.733 57.703 59.018 -0.970 0.000 1.730 270 C CB -1.387 25.867 27.740 -0.811 0.000 2.338 270 C HN 0.970 nan 8.230 nan 0.000 0.521 271 I N 4.176 124.490 120.570 -0.425 0.000 3.228 271 I HA 0.255 4.421 4.170 -0.007 0.000 0.279 271 I C 0.673 176.618 176.117 -0.285 0.000 1.221 271 I CA 0.625 61.723 61.300 -0.337 0.000 1.458 271 I CB -0.267 37.574 38.000 -0.265 0.000 1.105 271 I HN 0.688 nan 8.210 nan 0.000 0.445 272 T N -0.844 113.581 114.554 -0.216 0.000 2.769 272 T HA 0.665 5.011 4.350 -0.007 0.000 0.306 272 T C -1.006 173.610 174.700 -0.141 0.000 1.400 272 T CA -0.597 61.414 62.100 -0.150 0.000 1.007 272 T CB 2.262 71.082 68.868 -0.079 0.000 1.392 272 T HN -0.059 nan 8.240 nan 0.000 0.500 273 V N 0.524 120.356 119.914 -0.136 0.000 2.711 273 V HA 0.805 4.920 4.120 -0.007 0.000 0.304 273 V C 0.485 176.527 176.094 -0.086 0.000 1.097 273 V CA -0.336 61.884 62.300 -0.134 0.000 0.906 273 V CB 1.694 33.328 31.823 -0.315 0.000 1.015 273 V HN 1.419 nan 8.190 nan 0.000 0.427 274 G N 2.334 111.123 108.800 -0.018 0.000 2.432 274 G HA2 0.805 4.761 3.960 -0.007 0.000 0.331 274 G HA3 0.805 4.761 3.960 -0.007 0.000 0.331 274 G C -1.154 173.773 174.900 0.045 0.000 1.170 274 G CA -0.194 44.917 45.100 0.020 0.000 0.943 274 G HN 0.495 nan 8.290 nan 0.000 0.483 275 E N -0.761 119.472 120.200 0.056 0.000 2.446 275 E HA 0.328 4.674 4.350 -0.007 0.000 0.267 275 E C 1.424 178.070 176.600 0.075 0.000 0.955 275 E CA -0.262 56.186 56.400 0.079 0.000 0.842 275 E CB 1.620 31.368 29.700 0.079 0.000 1.504 275 E HN 0.422 nan 8.360 nan 0.000 0.438 276 S N -0.316 115.432 115.700 0.079 0.000 2.453 276 S HA -0.139 4.326 4.470 -0.007 0.000 0.231 276 S C 0.830 175.468 174.600 0.063 0.000 1.005 276 S CA 1.714 59.956 58.200 0.070 0.000 0.949 276 S CB -0.178 63.065 63.200 0.071 0.000 0.774 276 S HN 0.465 nan 8.310 nan 0.000 0.510 277 D N 0.377 120.817 120.400 0.066 0.000 2.355 277 D HA 0.436 5.072 4.640 -0.007 0.000 0.206 277 D C 1.043 177.378 176.300 0.058 0.000 1.010 277 D CA 0.717 54.754 54.000 0.061 0.000 0.875 277 D CB -0.238 40.602 40.800 0.065 0.000 0.966 277 D HN 0.607 nan 8.370 nan 0.000 0.512 278 G N -1.434 107.404 108.800 0.063 0.000 2.321 278 G HA2 0.446 4.401 3.960 -0.007 0.000 0.296 278 G HA3 0.446 4.401 3.960 -0.007 0.000 0.296 278 G C -1.558 173.386 174.900 0.073 0.000 1.287 278 G CA -0.565 44.576 45.100 0.068 0.000 0.846 278 G HN 0.070 nan 8.290 nan 0.000 0.508 279 S N -0.875 114.885 115.700 0.100 0.000 2.599 279 S HA 0.820 5.286 4.470 -0.007 0.000 0.294 279 S C -0.311 174.365 174.600 0.127 0.000 1.094 279 S CA -0.503 57.758 58.200 0.102 0.000 0.931 279 S CB 1.566 64.852 63.200 0.143 0.000 1.093 279 S HN 1.175 nan 8.310 nan 0.000 0.488 280 I N -1.023 119.588 120.570 0.068 0.000 2.785 280 I HA 0.909 5.074 4.170 -0.007 0.000 0.302 280 I C -1.609 174.586 176.117 0.130 0.000 1.069 280 I CA -0.833 60.529 61.300 0.103 0.000 1.045 280 I CB 1.857 39.862 38.000 0.008 0.000 1.236 280 I HN 0.750 nan 8.210 nan 0.000 0.429 281 W N 5.087 126.372 121.300 -0.025 0.000 3.256 281 W HA 0.605 5.261 4.660 -0.008 0.000 0.324 281 W C -1.847 174.658 176.519 -0.022 0.000 1.196 281 W CA -0.555 56.747 57.345 -0.072 0.000 1.206 281 W CB 1.733 31.182 29.460 -0.019 0.000 1.385 281 W HN 0.828 nan 8.180 nan 0.000 0.522 282 N N 5.776 123.953 118.700 -0.871 0.000 3.193 282 N HA 0.128 4.863 4.740 -0.007 0.000 0.234 282 N C -2.510 172.495 175.510 -0.843 0.000 1.267 282 N CA -0.889 51.667 53.050 -0.823 0.000 0.875 282 N CB 1.950 40.228 38.487 -0.348 0.000 1.592 282 N HN 0.021 nan 8.380 nan 0.000 0.648 283 P HA -0.021 nan 4.420 nan 0.000 0.225 283 P C 0.063 177.178 177.300 -0.308 0.000 1.148 283 P CA 0.838 63.599 63.100 -0.564 0.000 0.779 283 P CB 0.243 31.689 31.700 -0.424 0.000 0.780 284 D N -1.010 119.220 120.400 -0.282 0.000 2.348 284 D HA 0.210 4.845 4.640 -0.007 0.000 0.211 284 D C 1.168 177.386 176.300 -0.137 0.000 0.998 284 D CA 0.854 54.754 54.000 -0.166 0.000 0.873 284 D CB 0.129 40.849 40.800 -0.134 0.000 0.925 284 D HN 0.112 nan 8.370 nan 0.000 0.524 285 G N 0.431 109.122 108.800 -0.182 0.000 2.592 285 G HA2 -0.049 3.906 3.960 -0.007 0.000 0.685 285 G HA3 -0.049 3.906 3.960 -0.007 0.000 0.685 285 G C -1.033 173.799 174.900 -0.112 0.000 1.278 285 G CA -0.951 44.067 45.100 -0.137 0.000 0.822 285 G HN 0.071 nan 8.290 nan 0.000 0.652 286 I N 1.076 121.569 120.570 -0.128 0.000 2.378 286 I HA 0.329 4.494 4.170 -0.007 0.000 0.291 286 I C -0.186 175.854 176.117 -0.129 0.000 0.992 286 I CA -0.712 60.521 61.300 -0.110 0.000 1.154 286 I CB 1.958 39.834 38.000 -0.207 0.000 1.315 286 I HN 0.606 nan 8.210 nan 0.000 0.448 287 D N 7.602 127.946 120.400 -0.093 0.000 2.308 287 D HA 0.237 4.872 4.640 -0.007 0.000 0.251 287 D C -1.811 174.342 176.300 -0.245 0.000 1.127 287 D CA -1.572 52.303 54.000 -0.207 0.000 0.876 287 D CB 1.659 42.413 40.800 -0.077 0.000 1.176 287 D HN 0.216 nan 8.370 nan 0.000 0.446 288 P HA -0.060 nan 4.420 nan 0.000 0.222 288 P C 0.859 178.100 177.300 -0.099 0.000 1.153 288 P CA 0.633 63.624 63.100 -0.181 0.000 0.798 288 P CB 0.292 31.872 31.700 -0.201 0.000 0.796 289 K N 0.647 120.976 120.400 -0.118 0.000 2.137 289 K HA -0.050 4.265 4.320 -0.007 0.000 0.202 289 K C 1.804 178.415 176.600 0.018 0.000 1.052 289 K CA 1.387 57.645 56.287 -0.048 0.000 0.961 289 K CB -0.523 31.949 32.500 -0.047 0.000 0.741 289 K HN 0.041 nan 8.250 nan 0.000 0.452 290 E N 0.195 120.421 120.200 0.043 0.000 2.072 290 E HA -0.117 4.228 4.350 -0.007 0.000 0.191 290 E C 1.913 178.607 176.600 0.156 0.000 0.985 290 E CA 0.850 57.356 56.400 0.178 0.000 0.801 290 E CB -0.106 29.778 29.700 0.308 0.000 0.750 290 E HN 0.173 nan 8.360 nan 0.000 0.452 291 L N 1.152 122.274 121.223 -0.168 0.000 2.046 291 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 291 L C 2.569 179.456 176.870 0.028 0.000 1.077 291 L CA 1.449 56.013 54.840 -0.460 0.000 0.747 291 L CB -0.217 41.411 42.059 -0.718 0.000 0.896 291 L HN 0.245 nan 8.230 nan 0.000 0.432 292 E N -0.058 120.236 120.200 0.157 0.000 2.031 292 E HA -0.267 4.079 4.350 -0.007 0.000 0.193 292 E C 1.651 178.337 176.600 0.142 0.000 0.994 292 E CA 1.697 58.211 56.400 0.190 0.000 0.800 292 E CB 0.114 29.836 29.700 0.037 0.000 0.752 292 E HN 0.434 nan 8.360 nan 0.000 0.447 293 D N 0.044 120.518 120.400 0.123 0.000 2.116 293 D HA -0.197 4.439 4.640 -0.007 0.000 0.193 293 D C 1.648 178.047 176.300 0.165 0.000 0.998 293 D CA 0.956 55.026 54.000 0.116 0.000 0.836 293 D CB -0.529 40.343 40.800 0.119 0.000 0.951 293 D HN 0.201 nan 8.370 nan 0.000 0.449 294 F N 1.549 121.590 119.950 0.151 0.000 2.069 294 F HA -0.265 4.258 4.527 -0.007 0.000 0.298 294 F C 2.306 178.229 175.800 0.204 0.000 1.113 294 F CA 1.718 59.871 58.000 0.256 0.000 1.214 294 F CB -0.083 39.152 39.000 0.392 0.000 0.978 294 F HN -0.204 nan 8.300 nan 0.000 0.474 295 K N 0.827 121.428 120.400 0.335 0.000 2.044 295 K HA -0.187 4.129 4.320 -0.007 0.000 0.210 295 K C 1.928 178.574 176.600 0.076 0.000 1.049 295 K CA 2.026 58.453 56.287 0.234 0.000 0.927 295 K CB -0.888 31.811 32.500 0.333 0.000 0.713 295 K HN 0.466 nan 8.250 nan 0.000 0.443 296 L N 0.250 121.497 121.223 0.041 0.000 2.131 296 L HA -0.184 4.151 4.340 -0.007 0.000 0.210 296 L C 2.627 179.431 176.870 -0.110 0.000 1.092 296 L CA 1.501 56.327 54.840 -0.024 0.000 0.759 296 L CB -0.389 41.657 42.059 -0.022 0.000 0.903 296 L HN 0.376 nan 8.230 nan 0.000 0.435 297 Q N -0.507 119.159 119.800 -0.225 0.000 2.163 297 Q HA -0.122 4.214 4.340 -0.007 0.000 0.198 297 Q C 1.393 177.022 176.000 -0.618 0.000 0.954 297 Q CA 1.600 57.118 55.803 -0.476 0.000 0.851 297 Q CB 0.150 28.467 28.738 -0.701 0.000 0.928 297 Q HN 0.577 nan 8.270 nan 0.000 0.459 298 H N -2.352 116.547 119.070 -0.285 0.000 3.058 298 H HA 0.411 4.962 4.556 -0.008 0.000 0.266 298 H C 0.741 176.004 175.328 -0.108 0.000 1.135 298 H CA 0.211 56.101 56.048 -0.264 0.000 1.174 298 H CB 1.313 30.761 29.762 -0.524 0.000 1.581 298 H HN 0.326 nan 8.280 nan 0.000 0.553 299 G N 1.055 109.870 108.800 0.026 0.000 2.168 299 G HA2 -0.311 3.644 3.960 -0.007 0.000 0.263 299 G HA3 -0.311 3.644 3.960 -0.007 0.000 0.263 299 G C 0.445 175.409 174.900 0.107 0.000 0.977 299 G CA 1.026 46.163 45.100 0.061 0.000 0.659 299 G HN 0.605 nan 8.290 nan 0.000 0.533 300 T N -1.768 112.878 114.554 0.152 0.000 2.792 300 T HA 0.586 4.931 4.350 -0.007 0.000 0.303 300 T C 1.261 176.150 174.700 0.315 0.000 1.310 300 T CA 0.035 62.251 62.100 0.193 0.000 1.007 300 T CB 1.135 70.104 68.868 0.169 0.000 1.335 300 T HN 0.835 nan 8.240 nan 0.000 0.504 301 I N 0.326 121.038 120.570 0.237 0.000 3.939 301 I HA 0.476 4.641 4.170 -0.007 0.000 0.313 301 I C 0.432 176.634 176.117 0.142 0.000 1.274 301 I CA -0.276 61.133 61.300 0.181 0.000 1.301 301 I CB -0.044 37.903 38.000 -0.088 0.000 1.105 301 I HN 0.330 nan 8.210 nan 0.000 0.427 302 L N 3.747 125.059 121.223 0.149 0.000 2.578 302 L HA 0.207 4.543 4.340 -0.007 0.000 0.279 302 L C 1.303 178.263 176.870 0.150 0.000 1.227 302 L CA 1.138 56.045 54.840 0.111 0.000 0.900 302 L CB -0.210 41.909 42.059 0.100 0.000 1.144 302 L HN 0.648 nan 8.230 nan 0.000 0.496 303 G N 2.839 111.664 108.800 0.042 0.000 2.176 303 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.232 303 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.232 303 G C 0.065 174.818 174.900 -0.246 0.000 0.986 303 G CA -0.402 44.707 45.100 0.014 0.000 0.643 303 G HN 0.521 nan 8.290 nan 0.000 0.522 304 F N 2.676 122.163 119.950 -0.772 0.000 2.602 304 F HA 0.440 4.962 4.527 -0.008 0.000 0.385 304 F C -0.379 175.094 175.800 -0.545 0.000 1.063 304 F CA -1.141 56.128 58.000 -1.218 0.000 1.233 304 F CB 1.013 39.475 39.000 -0.897 0.000 1.067 304 F HN -0.058 nan 8.300 nan 0.000 0.564 305 P HA -0.143 nan 4.420 nan 0.000 0.220 305 P C 0.302 177.232 177.300 -0.616 0.000 1.148 305 P CA 1.491 64.230 63.100 -0.601 0.000 0.803 305 P CB 0.142 31.568 31.700 -0.456 0.000 0.782 306 K N -1.025 118.752 120.400 -1.039 0.000 2.493 306 K HA 0.555 4.871 4.320 -0.007 0.000 0.207 306 K C 0.454 176.931 176.600 -0.205 0.000 1.033 306 K CA -0.123 55.836 56.287 -0.548 0.000 1.161 306 K CB 0.627 32.832 32.500 -0.492 0.000 0.873 306 K HN 0.035 nan 8.250 nan 0.000 0.491 307 A N 0.616 123.361 122.820 -0.125 0.000 2.581 307 A HA 0.653 4.969 4.320 -0.007 0.000 0.290 307 A C -1.534 176.064 177.584 0.025 0.000 1.119 307 A CA -0.890 51.151 52.037 0.006 0.000 0.670 307 A CB 1.073 20.134 19.000 0.101 0.000 1.280 307 A HN 0.063 nan 8.150 nan 0.000 0.425 308 K N 0.764 121.229 120.400 0.107 0.000 2.164 308 K HA 0.588 4.903 4.320 -0.007 0.000 0.258 308 K C -0.422 176.282 176.600 0.175 0.000 0.951 308 K CA -0.534 55.835 56.287 0.137 0.000 0.844 308 K CB 1.144 33.769 32.500 0.208 0.000 1.099 308 K HN 0.482 nan 8.250 nan 0.000 0.435 309 I N 3.712 124.350 120.570 0.113 0.000 2.680 309 I HA -0.100 4.065 4.170 -0.007 0.000 0.286 309 I C -0.049 176.154 176.117 0.143 0.000 1.144 309 I CA 0.187 61.554 61.300 0.112 0.000 1.370 309 I CB -1.071 36.965 38.000 0.060 0.000 1.420 309 I HN 0.561 nan 8.210 nan 0.000 0.540 310 Y N 6.403 126.737 120.300 0.057 0.000 2.316 310 Y HA 0.305 4.850 4.550 -0.008 0.000 0.331 310 Y C 0.357 176.240 175.900 -0.028 0.000 1.083 310 Y CA -0.388 57.721 58.100 0.015 0.000 1.206 310 Y CB 0.862 39.354 38.460 0.053 0.000 1.195 310 Y HN 0.550 nan 8.280 nan 0.000 0.497 311 E N 3.667 123.536 120.200 -0.553 0.000 2.179 311 E HA 0.615 4.960 4.350 -0.007 0.000 0.275 311 E C -0.444 175.852 176.600 -0.506 0.000 0.945 311 E CA 0.221 56.399 56.400 -0.370 0.000 0.792 311 E CB 1.303 30.838 29.700 -0.275 0.000 1.125 311 E HN 1.001 nan 8.360 nan 0.000 0.397 312 G N 2.426 111.117 108.800 -0.182 0.000 2.719 312 G HA2 -0.148 3.807 3.960 -0.007 0.000 0.686 312 G HA3 -0.148 3.807 3.960 -0.007 0.000 0.686 312 G C -0.233 174.743 174.900 0.127 0.000 1.201 312 G CA -0.411 44.640 45.100 -0.082 0.000 0.768 312 G HN 0.700 nan 8.290 nan 0.000 0.629 313 S N -0.198 115.568 115.700 0.111 0.000 2.702 313 S HA 0.007 4.472 4.470 -0.007 0.000 0.314 313 S C 1.869 176.575 174.600 0.177 0.000 1.244 313 S CA 0.592 58.870 58.200 0.130 0.000 1.058 313 S CB 0.140 63.390 63.200 0.083 0.000 0.783 313 S HN 1.798 nan 8.310 nan 0.000 0.503 314 I N 5.994 126.637 120.570 0.122 0.000 2.567 314 I HA -0.094 4.072 4.170 -0.007 0.000 0.257 314 I C 1.587 177.724 176.117 0.034 0.000 1.184 314 I CA 1.499 62.821 61.300 0.037 0.000 1.451 314 I CB -0.126 37.893 38.000 0.033 0.000 1.089 314 I HN 0.815 nan 8.210 nan 0.000 0.441 315 L N -0.118 121.145 121.223 0.066 0.000 2.217 315 L HA -0.079 4.257 4.340 -0.007 0.000 0.211 315 L C 1.849 178.768 176.870 0.081 0.000 1.107 315 L CA 1.053 55.939 54.840 0.075 0.000 0.783 315 L CB -0.601 41.511 42.059 0.089 0.000 0.919 315 L HN 0.253 nan 8.230 nan 0.000 0.442 316 E N -0.555 119.694 120.200 0.082 0.000 2.474 316 E HA 0.089 4.434 4.350 -0.007 0.000 0.195 316 E C 0.289 176.932 176.600 0.073 0.000 1.039 316 E CA -0.294 56.156 56.400 0.083 0.000 0.881 316 E CB 0.563 30.312 29.700 0.081 0.000 0.970 316 E HN 0.126 nan 8.360 nan 0.000 0.486 317 V N 2.353 122.286 119.914 0.032 0.000 2.901 317 V HA -0.111 4.005 4.120 -0.007 0.000 0.307 317 V C 0.272 176.395 176.094 0.049 0.000 1.084 317 V CA 0.308 62.595 62.300 -0.022 0.000 1.184 317 V CB 0.578 32.318 31.823 -0.138 0.000 0.941 317 V HN 0.177 nan 8.190 nan 0.000 0.493 318 D N 3.598 124.048 120.400 0.084 0.000 2.325 318 D HA 0.500 5.135 4.640 -0.007 0.000 0.251 318 D C -0.280 176.090 176.300 0.116 0.000 1.196 318 D CA -0.100 53.963 54.000 0.106 0.000 0.866 318 D CB 0.408 41.279 40.800 0.118 0.000 1.101 318 D HN 0.911 nan 8.370 nan 0.000 0.476 319 C N 2.110 121.469 119.300 0.098 0.000 3.259 319 C HA 0.437 4.893 4.460 -0.007 0.000 0.344 319 C C 0.562 175.613 174.990 0.102 0.000 1.401 319 C CA -0.721 58.357 59.018 0.100 0.000 1.219 319 C CB 1.088 28.889 27.740 0.101 0.000 1.521 319 C HN 0.541 nan 8.230 nan 0.000 0.455 320 D N 0.486 120.958 120.400 0.121 0.000 2.183 320 D HA 0.198 4.834 4.640 -0.007 0.000 0.205 320 D C 0.356 176.723 176.300 0.111 0.000 0.962 320 D CA 1.496 55.565 54.000 0.114 0.000 0.849 320 D CB 0.287 41.164 40.800 0.129 0.000 0.978 320 D HN 0.641 nan 8.370 nan 0.000 0.488 321 I N 1.267 121.932 120.570 0.158 0.000 2.499 321 I HA 0.229 4.394 4.170 -0.007 0.000 0.288 321 I C -1.156 175.053 176.117 0.154 0.000 1.048 321 I CA -1.033 60.349 61.300 0.137 0.000 1.062 321 I CB 2.712 40.809 38.000 0.161 0.000 1.238 321 I HN -0.217 nan 8.210 nan 0.000 0.426 322 L N 8.017 129.286 121.223 0.076 0.000 2.305 322 L HA 0.583 4.918 4.340 -0.007 0.000 0.284 322 L C -0.860 176.041 176.870 0.050 0.000 1.013 322 L CA -0.034 54.853 54.840 0.077 0.000 0.819 322 L CB 1.154 43.236 42.059 0.038 0.000 1.227 322 L HN 0.457 nan 8.230 nan 0.000 0.417 323 I N 8.110 128.734 120.570 0.089 0.000 2.377 323 I HA 0.303 4.469 4.170 -0.007 0.000 0.282 323 I C -2.092 174.064 176.117 0.065 0.000 1.091 323 I CA -1.685 59.650 61.300 0.058 0.000 1.207 323 I CB 1.030 39.069 38.000 0.064 0.000 1.429 323 I HN 0.473 nan 8.210 nan 0.000 0.491 324 P HA 0.108 nan 4.420 nan 0.000 0.270 324 P C -0.066 177.265 177.300 0.052 0.000 1.242 324 P CA -0.049 63.083 63.100 0.052 0.000 0.768 324 P CB 1.339 33.066 31.700 0.044 0.000 0.820 325 A N 2.826 125.685 122.820 0.065 0.000 2.674 325 A HA 0.606 4.921 4.320 -0.007 0.000 0.286 325 A C 0.672 178.296 177.584 0.067 0.000 0.980 325 A CA 0.093 52.168 52.037 0.063 0.000 1.028 325 A CB 0.056 19.097 19.000 0.069 0.000 1.199 325 A HN 0.510 nan 8.150 nan 0.000 0.499 326 A N -0.470 122.389 122.820 0.065 0.000 3.132 326 A HA 0.831 5.147 4.320 -0.007 0.000 0.202 326 A C 0.857 178.478 177.584 0.063 0.000 1.689 326 A CA 0.368 52.445 52.037 0.066 0.000 1.770 326 A CB -0.296 18.744 19.000 0.068 0.000 1.510 326 A HN 0.336 nan 8.150 nan 0.000 0.470 327 S N 0.323 116.056 115.700 0.055 0.000 2.671 327 S HA 0.448 4.914 4.470 -0.007 0.000 0.272 327 S C -0.334 174.277 174.600 0.018 0.000 1.174 327 S CA -0.440 57.788 58.200 0.047 0.000 1.004 327 S CB 0.359 63.581 63.200 0.036 0.000 1.077 327 S HN 0.531 nan 8.310 nan 0.000 0.553 328 E N 0.842 121.021 120.200 -0.034 0.000 2.345 328 E HA 0.365 4.710 4.350 -0.007 0.000 0.259 328 E C -0.754 175.747 176.600 -0.164 0.000 1.117 328 E CA -0.669 55.631 56.400 -0.167 0.000 0.913 328 E CB 0.103 29.470 29.700 -0.554 0.000 1.057 328 E HN 0.408 nan 8.360 nan 0.000 0.432 329 K N 0.892 121.194 120.400 -0.165 0.000 3.393 329 K HA -0.233 4.083 4.320 -0.007 0.000 0.272 329 K C 0.079 176.658 176.600 -0.035 0.000 1.004 329 K CA 0.095 56.319 56.287 -0.104 0.000 0.764 329 K CB -0.866 31.535 32.500 -0.165 0.000 1.373 329 K HN 0.453 nan 8.250 nan 0.000 0.458 330 Q N -0.337 119.467 119.800 0.007 0.000 2.394 330 Q HA 0.125 4.460 4.340 -0.007 0.000 0.218 330 Q C 0.250 176.285 176.000 0.058 0.000 0.907 330 Q CA 0.572 56.395 55.803 0.032 0.000 0.919 330 Q CB 0.428 29.192 28.738 0.044 0.000 1.051 330 Q HN 0.266 nan 8.270 nan 0.000 0.538 331 L N 2.064 123.341 121.223 0.090 0.000 2.264 331 L HA 0.353 4.689 4.340 -0.007 0.000 0.289 331 L C 0.204 177.120 176.870 0.076 0.000 1.044 331 L CA 0.133 55.052 54.840 0.131 0.000 0.807 331 L CB 1.130 43.358 42.059 0.282 0.000 1.192 331 L HN 0.044 nan 8.230 nan 0.000 0.425 332 T N -0.576 113.990 114.554 0.020 0.000 2.831 332 T HA 0.385 4.731 4.350 -0.007 0.000 0.287 332 T C 0.991 175.654 174.700 -0.061 0.000 1.070 332 T CA -0.835 61.256 62.100 -0.016 0.000 1.010 332 T CB 1.789 70.650 68.868 -0.012 0.000 1.264 332 T HN 0.376 nan 8.240 nan 0.000 0.532 333 K N 0.369 120.733 120.400 -0.060 0.000 2.032 333 K HA -0.133 4.183 4.320 -0.007 0.000 0.209 333 K C 2.352 178.908 176.600 -0.074 0.000 1.048 333 K CA 1.774 58.014 56.287 -0.079 0.000 0.927 333 K CB -0.481 31.984 32.500 -0.058 0.000 0.712 333 K HN 0.536 nan 8.250 nan 0.000 0.441 334 S N 1.733 117.405 115.700 -0.047 0.000 2.365 334 S HA -0.203 4.262 4.470 -0.007 0.000 0.221 334 S C 1.484 176.064 174.600 -0.034 0.000 1.037 334 S CA 1.983 60.162 58.200 -0.034 0.000 1.060 334 S CB -0.631 62.557 63.200 -0.020 0.000 0.974 334 S HN 0.563 nan 8.310 nan 0.000 0.427 335 N N 1.970 120.655 118.700 -0.024 0.000 2.422 335 N HA 0.230 4.965 4.740 -0.007 0.000 0.181 335 N C 1.376 176.875 175.510 -0.019 0.000 1.080 335 N CA 0.897 53.944 53.050 -0.004 0.000 0.893 335 N CB -0.578 37.925 38.487 0.026 0.000 0.973 335 N HN 0.335 nan 8.380 nan 0.000 0.456 336 A N 1.921 124.680 122.820 -0.101 0.000 1.917 336 A HA -0.086 4.229 4.320 -0.007 0.000 0.219 336 A C -0.210 177.253 177.584 -0.201 0.000 1.182 336 A CA 1.469 53.337 52.037 -0.282 0.000 0.633 336 A CB -1.631 17.059 19.000 -0.516 0.000 0.819 336 A HN 0.346 nan 8.150 nan 0.000 0.448 337 P HA -0.086 nan 4.420 nan 0.000 0.231 337 P C 0.424 177.725 177.300 0.002 0.000 1.158 337 P CA 1.171 64.233 63.100 -0.064 0.000 0.763 337 P CB -0.052 31.618 31.700 -0.051 0.000 0.805 338 R N -1.103 119.413 120.500 0.028 0.000 2.711 338 R HA 0.264 4.600 4.340 -0.007 0.000 0.350 338 R C 0.456 176.810 176.300 0.089 0.000 1.146 338 R CA -0.150 55.982 56.100 0.053 0.000 1.190 338 R CB -0.414 29.906 30.300 0.033 0.000 1.312 338 R HN -0.005 nan 8.270 nan 0.000 0.635 339 V N -1.010 118.990 119.914 0.143 0.000 3.174 339 V HA 0.026 4.142 4.120 -0.007 0.000 0.254 339 V C 1.198 177.365 176.094 0.121 0.000 1.120 339 V CA 1.037 63.434 62.300 0.162 0.000 1.114 339 V CB -0.358 31.626 31.823 0.268 0.000 0.756 339 V HN 0.704 nan 8.190 nan 0.000 0.467 340 K N 0.129 120.598 120.400 0.115 0.000 3.377 340 K HA -0.259 4.057 4.320 -0.007 0.000 0.314 340 K C 0.354 177.004 176.600 0.083 0.000 1.246 340 K CA 1.278 57.619 56.287 0.091 0.000 0.961 340 K CB -2.763 29.784 32.500 0.077 0.000 1.233 340 K HN 1.166 nan 8.250 nan 0.000 0.428 341 A N 0.931 123.798 122.820 0.078 0.000 2.304 341 A HA 0.432 4.747 4.320 -0.007 0.000 0.301 341 A C 0.875 178.479 177.584 0.035 0.000 1.132 341 A CA -0.610 51.461 52.037 0.056 0.000 0.819 341 A CB 1.061 20.084 19.000 0.040 0.000 1.094 341 A HN 0.174 nan 8.150 nan 0.000 0.492 342 K N 0.436 120.856 120.400 0.032 0.000 2.284 342 K HA 0.291 4.607 4.320 -0.007 0.000 0.198 342 K C -0.106 176.483 176.600 -0.019 0.000 1.048 342 K CA 1.020 57.320 56.287 0.022 0.000 0.987 342 K CB 0.022 32.547 32.500 0.041 0.000 0.800 342 K HN 0.720 nan 8.250 nan 0.000 0.486 343 I N 1.533 122.084 120.570 -0.032 0.000 2.466 343 I HA 0.313 4.478 4.170 -0.007 0.000 0.289 343 I C -0.548 175.501 176.117 -0.113 0.000 1.026 343 I CA -0.662 60.593 61.300 -0.075 0.000 1.078 343 I CB 2.141 40.119 38.000 -0.037 0.000 1.249 343 I HN -0.224 nan 8.210 nan 0.000 0.429 344 I N 5.399 125.848 120.570 -0.203 0.000 2.339 344 I HA 0.416 4.581 4.170 -0.007 0.000 0.290 344 I C 0.315 176.336 176.117 -0.160 0.000 0.994 344 I CA -0.412 60.761 61.300 -0.211 0.000 1.191 344 I CB 1.752 39.522 38.000 -0.382 0.000 1.343 344 I HN 0.631 nan 8.210 nan 0.000 0.458 345 A N 6.347 129.107 122.820 -0.099 0.000 2.838 345 A HA 0.323 4.639 4.320 -0.007 0.000 0.337 345 A C 0.146 177.694 177.584 -0.060 0.000 1.383 345 A CA -0.573 51.413 52.037 -0.084 0.000 0.985 345 A CB -0.307 18.656 19.000 -0.062 0.000 1.157 345 A HN 0.741 nan 8.150 nan 0.000 0.497 346 E N 1.409 121.570 120.200 -0.065 0.000 2.603 346 E HA 0.075 4.421 4.350 -0.007 0.000 0.242 346 E C 1.274 177.859 176.600 -0.025 0.000 1.083 346 E CA 0.388 56.769 56.400 -0.032 0.000 0.950 346 E CB 0.615 30.299 29.700 -0.026 0.000 0.952 346 E HN 0.712 nan 8.360 nan 0.000 0.498 347 G N 3.245 112.043 108.800 -0.005 0.000 2.441 347 G HA2 0.046 4.001 3.960 -0.007 0.000 0.212 347 G HA3 0.046 4.001 3.960 -0.007 0.000 0.212 347 G C 0.723 175.636 174.900 0.020 0.000 1.164 347 G CA 0.421 45.522 45.100 0.002 0.000 0.811 347 G HN 0.606 nan 8.290 nan 0.000 0.535 348 A N 0.337 123.179 122.820 0.037 0.000 2.386 348 A HA 0.418 4.733 4.320 -0.007 0.000 0.246 348 A C 0.076 177.706 177.584 0.077 0.000 1.089 348 A CA -0.255 51.817 52.037 0.058 0.000 0.790 348 A CB 0.132 19.169 19.000 0.062 0.000 1.042 348 A HN 0.269 nan 8.150 nan 0.000 0.497 349 N N 0.274 119.044 118.700 0.117 0.000 2.419 349 N HA 0.400 5.136 4.740 -0.007 0.000 0.264 349 N C 0.662 176.329 175.510 0.261 0.000 1.031 349 N CA 1.191 54.350 53.050 0.182 0.000 0.951 349 N CB 1.180 39.789 38.487 0.204 0.000 1.101 349 N HN 1.260 nan 8.380 nan 0.000 0.488 350 G N 3.790 112.752 108.800 0.271 0.000 2.272 350 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.280 350 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.280 350 G C -1.359 173.584 174.900 0.072 0.000 1.067 350 G CA -0.275 44.993 45.100 0.280 0.000 0.902 350 G HN 0.483 nan 8.290 nan 0.000 0.500 351 P HA 0.020 nan 4.420 nan 0.000 0.221 351 P C 1.040 178.383 177.300 0.072 0.000 1.155 351 P CA 1.938 65.066 63.100 0.047 0.000 0.812 351 P CB 0.188 31.919 31.700 0.053 0.000 0.801 352 T N -1.539 113.091 114.554 0.126 0.000 2.797 352 T HA 0.427 4.773 4.350 -0.007 0.000 0.279 352 T C 0.227 175.069 174.700 0.235 0.000 0.991 352 T CA -0.490 61.721 62.100 0.184 0.000 0.979 352 T CB 0.981 70.004 68.868 0.258 0.000 0.943 352 T HN 0.031 nan 8.240 nan 0.000 0.444 353 T N 2.230 116.880 114.554 0.160 0.000 2.860 353 T HA 0.316 4.661 4.350 -0.007 0.000 0.299 353 T C -1.264 173.542 174.700 0.177 0.000 1.045 353 T CA -1.386 60.789 62.100 0.125 0.000 1.071 353 T CB 0.490 69.374 68.868 0.026 0.000 0.985 353 T HN 0.445 nan 8.240 nan 0.000 0.537 354 P HA -0.109 nan 4.420 nan 0.000 0.215 354 P C 1.327 178.662 177.300 0.057 0.000 1.153 354 P CA 1.131 64.290 63.100 0.098 0.000 0.853 354 P CB 0.131 31.749 31.700 -0.136 0.000 0.788 355 E N 0.266 120.465 120.200 -0.002 0.000 2.097 355 E HA -0.160 4.186 4.350 -0.007 0.000 0.196 355 E C 2.201 178.766 176.600 -0.058 0.000 1.000 355 E CA 1.737 58.118 56.400 -0.031 0.000 0.804 355 E CB -1.136 28.537 29.700 -0.045 0.000 0.740 355 E HN 0.158 nan 8.360 nan 0.000 0.454 356 A N 0.516 123.301 122.820 -0.058 0.000 2.015 356 A HA -0.164 4.151 4.320 -0.007 0.000 0.219 356 A C 1.754 179.250 177.584 -0.147 0.000 1.163 356 A CA 1.598 53.515 52.037 -0.199 0.000 0.646 356 A CB -0.396 18.534 19.000 -0.117 0.000 0.806 356 A HN 0.161 nan 8.150 nan 0.000 0.448 357 D N -0.049 120.414 120.400 0.106 0.000 2.178 357 D HA -0.103 4.533 4.640 -0.007 0.000 0.201 357 D C 1.879 178.246 176.300 0.112 0.000 0.980 357 D CA 1.111 55.235 54.000 0.206 0.000 0.842 357 D CB -0.093 40.838 40.800 0.218 0.000 0.948 357 D HN 0.510 nan 8.370 nan 0.000 0.472 358 K N 0.447 120.865 120.400 0.031 0.000 1.973 358 K HA -0.099 4.217 4.320 -0.007 0.000 0.212 358 K C 2.196 178.784 176.600 -0.020 0.000 1.047 358 K CA 0.723 57.014 56.287 0.007 0.000 0.937 358 K CB -0.063 32.427 32.500 -0.016 0.000 0.721 358 K HN 0.053 nan 8.250 nan 0.000 0.440 359 I N 0.979 121.482 120.570 -0.111 0.000 2.113 359 I HA -0.320 3.846 4.170 -0.007 0.000 0.242 359 I C 2.339 178.405 176.117 -0.084 0.000 1.057 359 I CA 1.888 63.091 61.300 -0.163 0.000 1.314 359 I CB -1.480 36.320 38.000 -0.334 0.000 1.022 359 I HN 0.142 nan 8.210 nan 0.000 0.408 360 F N 0.397 120.358 119.950 0.018 0.000 2.216 360 F HA -0.191 4.332 4.527 -0.008 0.000 0.300 360 F C 2.640 178.449 175.800 0.016 0.000 1.085 360 F CA 0.517 58.527 58.000 0.017 0.000 1.326 360 F CB -0.302 38.706 39.000 0.014 0.000 1.027 360 F HN 0.012 nan 8.300 nan 0.000 0.497 361 L N -0.012 121.321 121.223 0.184 0.000 2.093 361 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 361 L C 2.139 179.059 176.870 0.083 0.000 1.085 361 L CA 1.621 56.529 54.840 0.114 0.000 0.755 361 L CB -0.350 41.756 42.059 0.079 0.000 0.904 361 L HN 0.214 nan 8.230 nan 0.000 0.435 362 E N -0.508 119.730 120.200 0.064 0.000 2.076 362 E HA -0.131 4.215 4.350 -0.007 0.000 0.190 362 E C 1.884 178.516 176.600 0.054 0.000 0.979 362 E CA 0.565 56.992 56.400 0.044 0.000 0.807 362 E CB 0.087 29.799 29.700 0.020 0.000 0.761 362 E HN 0.388 nan 8.360 nan 0.000 0.454 363 R N 0.935 121.480 120.500 0.076 0.000 2.323 363 R HA 0.070 4.406 4.340 -0.007 0.000 0.198 363 R C -0.001 176.354 176.300 0.092 0.000 0.988 363 R CA 0.154 56.304 56.100 0.085 0.000 1.041 363 R CB -0.541 29.826 30.300 0.111 0.000 0.926 363 R HN 0.262 nan 8.270 nan 0.000 0.476 364 N N 0.985 119.739 118.700 0.090 0.000 2.738 364 N HA -0.180 4.556 4.740 -0.007 0.000 0.249 364 N C -1.004 174.556 175.510 0.083 0.000 1.047 364 N CA 0.222 53.321 53.050 0.080 0.000 0.707 364 N CB -0.760 37.764 38.487 0.062 0.000 0.937 364 N HN 0.238 nan 8.380 nan 0.000 0.545 365 I N 1.217 121.850 120.570 0.105 0.000 2.336 365 I HA 0.212 4.377 4.170 -0.007 0.000 0.292 365 I C 0.692 176.799 176.117 -0.017 0.000 0.991 365 I CA -0.269 61.060 61.300 0.049 0.000 1.227 365 I CB 1.468 39.515 38.000 0.078 0.000 1.366 365 I HN 0.125 nan 8.210 nan 0.000 0.466 366 M N 7.578 127.145 119.600 -0.056 0.000 2.108 366 M HA 0.286 4.761 4.480 -0.007 0.000 0.347 366 M C -1.180 175.004 176.300 -0.193 0.000 1.326 366 M CA -0.409 54.833 55.300 -0.097 0.000 1.126 366 M CB 0.491 33.044 32.600 -0.078 0.000 1.606 366 M HN 0.293 nan 8.290 nan 0.000 0.462 367 V N 7.858 127.651 119.914 -0.203 0.000 2.339 367 V HA 0.235 4.350 4.120 -0.007 0.000 0.261 367 V C 0.254 176.203 176.094 -0.242 0.000 1.058 367 V CA -0.378 61.781 62.300 -0.235 0.000 0.897 367 V CB 0.177 31.887 31.823 -0.189 0.000 1.052 367 V HN 0.729 nan 8.190 nan 0.000 0.480 368 I N 8.779 129.188 120.570 -0.268 0.000 2.421 368 I HA 0.226 4.392 4.170 -0.007 0.000 0.291 368 I C -1.912 174.114 176.117 -0.151 0.000 1.089 368 I CA -1.462 59.664 61.300 -0.289 0.000 1.354 368 I CB 0.845 38.667 38.000 -0.297 0.000 1.413 368 I HN 0.378 nan 8.210 nan 0.000 0.513 369 P HA 0.121 nan 4.420 nan 0.000 0.282 369 P C -0.210 177.077 177.300 -0.022 0.000 1.249 369 P CA -0.384 62.675 63.100 -0.068 0.000 0.806 369 P CB 1.074 32.734 31.700 -0.067 0.000 0.984 370 D N 3.365 123.754 120.400 -0.019 0.000 2.204 370 D HA -0.282 4.354 4.640 -0.007 0.000 0.189 370 D C 1.896 178.196 176.300 0.000 0.000 1.006 370 D CA 1.595 55.596 54.000 0.002 0.000 0.855 370 D CB -1.317 39.513 40.800 0.050 0.000 0.946 370 D HN 0.250 nan 8.370 nan 0.000 0.448 371 L N -1.339 119.890 121.223 0.010 0.000 2.151 371 L HA -0.292 4.043 4.340 -0.007 0.000 0.219 371 L C 2.563 179.457 176.870 0.039 0.000 1.083 371 L CA 2.276 57.110 54.840 -0.010 0.000 0.782 371 L CB -0.606 41.394 42.059 -0.099 0.000 0.891 371 L HN 0.266 nan 8.230 nan 0.000 0.439 372 Y N -1.173 119.087 120.300 -0.066 0.000 2.382 372 Y HA 0.032 4.578 4.550 -0.007 0.000 0.292 372 Y C 2.296 178.172 175.900 -0.040 0.000 1.151 372 Y CA 0.526 58.594 58.100 -0.052 0.000 1.198 372 Y CB -0.256 38.172 38.460 -0.054 0.000 1.195 372 Y HN -0.155 nan 8.280 nan 0.000 0.530 373 L N 1.448 122.465 121.223 -0.344 0.000 2.012 373 L HA -0.245 4.090 4.340 -0.007 0.000 0.210 373 L C 0.983 177.670 176.870 -0.305 0.000 1.073 373 L CA 2.554 57.137 54.840 -0.427 0.000 0.748 373 L CB -0.764 41.186 42.059 -0.183 0.000 0.891 373 L HN 0.542 nan 8.230 nan 0.000 0.431 374 N N -0.426 118.173 118.700 -0.169 0.000 2.322 374 N HA 0.033 4.769 4.740 -0.007 0.000 0.216 374 N C 0.760 176.213 175.510 -0.096 0.000 1.144 374 N CA 0.631 53.619 53.050 -0.103 0.000 0.830 374 N CB 0.211 38.672 38.487 -0.044 0.000 1.034 374 N HN 0.124 nan 8.380 nan 0.000 0.484 375 A N -0.543 122.194 122.820 -0.139 0.000 2.251 375 A HA 0.357 4.673 4.320 -0.007 0.000 0.209 375 A C 2.037 179.560 177.584 -0.101 0.000 1.187 375 A CA 0.341 52.318 52.037 -0.100 0.000 0.823 375 A CB -0.803 18.146 19.000 -0.084 0.000 0.846 375 A HN 0.397 nan 8.150 nan 0.000 0.486 376 G N 0.360 109.095 108.800 -0.108 0.000 2.442 376 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.219 376 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.219 376 G C 1.457 176.310 174.900 -0.079 0.000 1.141 376 G CA 1.207 46.255 45.100 -0.088 0.000 0.763 376 G HN 0.605 nan 8.290 nan 0.000 0.554 377 G N 1.059 109.825 108.800 -0.057 0.000 2.639 377 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.216 377 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.216 377 G C 1.958 176.835 174.900 -0.038 0.000 1.267 377 G CA 2.767 47.843 45.100 -0.040 0.000 0.801 377 G HN 0.762 nan 8.290 nan 0.000 0.592 378 V N -0.822 119.074 119.914 -0.029 0.000 2.392 378 V HA -0.171 3.945 4.120 -0.007 0.000 0.249 378 V C 2.764 178.852 176.094 -0.011 0.000 1.059 378 V CA 2.617 64.923 62.300 0.010 0.000 1.051 378 V CB -1.637 30.200 31.823 0.023 0.000 0.658 378 V HN 0.342 nan 8.190 nan 0.000 0.455 379 T N 0.488 114.970 114.554 -0.119 0.000 2.833 379 T HA -0.083 4.262 4.350 -0.007 0.000 0.269 379 T C 1.894 176.246 174.700 -0.580 0.000 1.054 379 T CA 1.745 63.671 62.100 -0.290 0.000 1.135 379 T CB -0.197 68.480 68.868 -0.318 0.000 0.869 379 T HN 0.419 nan 8.240 nan 0.000 0.466 380 V N 0.942 120.659 119.914 -0.329 0.000 2.725 380 V HA -0.041 4.075 4.120 -0.007 0.000 0.247 380 V C 2.614 178.720 176.094 0.020 0.000 1.058 380 V CA 1.087 63.255 62.300 -0.221 0.000 1.080 380 V CB -0.492 31.296 31.823 -0.057 0.000 0.713 380 V HN 0.386 nan 8.190 nan 0.000 0.465 381 S N -0.380 115.357 115.700 0.061 0.000 2.370 381 S HA -0.247 4.218 4.470 -0.007 0.000 0.226 381 S C 1.914 176.720 174.600 0.343 0.000 1.033 381 S CA 1.986 60.282 58.200 0.161 0.000 1.011 381 S CB -0.466 62.797 63.200 0.106 0.000 0.852 381 S HN 0.680 nan 8.310 nan 0.000 0.457 382 Y N 1.907 122.345 120.300 0.231 0.000 2.128 382 Y HA -0.185 4.360 4.550 -0.008 0.000 0.284 382 Y C 1.817 178.022 175.900 0.508 0.000 1.154 382 Y CA 1.070 59.394 58.100 0.375 0.000 1.149 382 Y CB -0.758 37.748 38.460 0.077 0.000 0.976 382 Y HN 0.188 nan 8.280 nan 0.000 0.505 383 F N 0.833 120.832 119.950 0.081 0.000 2.171 383 F HA -0.155 4.367 4.527 -0.007 0.000 0.300 383 F C 2.622 178.442 175.800 0.033 0.000 1.090 383 F CA 1.465 59.434 58.000 -0.051 0.000 1.293 383 F CB -1.325 37.669 39.000 -0.010 0.000 1.013 383 F HN 0.251 nan 8.300 nan 0.000 0.486 384 E N -0.873 119.514 120.200 0.312 0.000 2.072 384 E HA -0.264 4.081 4.350 -0.007 0.000 0.191 384 E C 2.274 179.014 176.600 0.235 0.000 0.985 384 E CA 1.321 57.853 56.400 0.220 0.000 0.801 384 E CB -0.440 29.372 29.700 0.187 0.000 0.750 384 E HN 0.425 nan 8.360 nan 0.000 0.452 385 W N 0.730 122.102 121.300 0.120 0.000 2.355 385 W HA -0.187 4.469 4.660 -0.008 0.000 0.309 385 W C 1.785 178.338 176.519 0.058 0.000 1.206 385 W CA 0.832 58.247 57.345 0.115 0.000 1.284 385 W CB -0.376 29.240 29.460 0.259 0.000 1.145 385 W HN 0.130 nan 8.180 nan 0.000 0.502 386 L N 1.167 122.474 121.223 0.141 0.000 2.043 386 L HA -0.287 4.048 4.340 -0.007 0.000 0.212 386 L C 2.303 179.092 176.870 -0.135 0.000 1.075 386 L CA 2.374 57.150 54.840 -0.107 0.000 0.752 386 L CB -1.935 40.048 42.059 -0.127 0.000 0.891 386 L HN 0.293 nan 8.230 nan 0.000 0.432 387 N N -0.631 118.038 118.700 -0.050 0.000 2.036 387 N HA -0.241 4.495 4.740 -0.007 0.000 0.195 387 N C 1.547 176.962 175.510 -0.158 0.000 1.037 387 N CA 1.426 54.439 53.050 -0.061 0.000 0.855 387 N CB 0.073 38.564 38.487 0.006 0.000 1.033 387 N HN 0.396 nan 8.380 nan 0.000 0.423 388 N N 1.090 119.687 118.700 -0.172 0.000 2.120 388 N HA -0.125 4.611 4.740 -0.007 0.000 0.188 388 N C 1.863 177.045 175.510 -0.547 0.000 1.024 388 N CA 0.738 53.610 53.050 -0.297 0.000 0.852 388 N CB -0.540 37.849 38.487 -0.164 0.000 1.003 388 N HN 0.366 nan 8.380 nan 0.000 0.424 389 L N 0.889 121.818 121.223 -0.490 0.000 2.131 389 L HA -0.101 4.234 4.340 -0.007 0.000 0.210 389 L C 1.642 178.326 176.870 -0.309 0.000 1.092 389 L CA 0.952 55.521 54.840 -0.451 0.000 0.759 389 L CB -0.348 41.414 42.059 -0.495 0.000 0.903 389 L HN 0.223 nan 8.230 nan 0.000 0.435 390 N N -0.885 117.656 118.700 -0.265 0.000 2.416 390 N HA -0.093 4.643 4.740 -0.007 0.000 0.177 390 N C 0.118 175.632 175.510 0.007 0.000 1.036 390 N CA 0.388 53.380 53.050 -0.097 0.000 0.901 390 N CB 0.089 38.511 38.487 -0.108 0.000 0.976 390 N HN 0.376 nan 8.380 nan 0.000 0.444 391 H N -1.598 117.421 119.070 -0.085 0.000 2.958 391 H HA -0.125 4.426 4.556 -0.007 0.000 0.274 391 H C -0.707 174.578 175.328 -0.072 0.000 1.184 391 H CA 0.687 56.693 56.048 -0.070 0.000 1.143 391 H CB -1.801 27.922 29.762 -0.065 0.000 1.297 391 H HN 0.038 nan 8.280 nan 0.000 0.356 392 V N -2.404 117.498 119.914 -0.020 0.000 2.888 392 V HA 0.607 4.723 4.120 -0.007 0.000 0.309 392 V C 0.448 176.506 176.094 -0.061 0.000 1.114 392 V CA -0.731 61.539 62.300 -0.050 0.000 0.940 392 V CB 2.361 34.124 31.823 -0.100 0.000 1.021 392 V HN 0.313 nan 8.190 nan 0.000 0.426 393 S N 2.121 117.797 115.700 -0.040 0.000 2.562 393 S HA 0.423 4.889 4.470 -0.007 0.000 0.281 393 S C -0.389 174.185 174.600 -0.043 0.000 1.333 393 S CA -0.286 57.914 58.200 -0.001 0.000 1.052 393 S CB 0.131 63.355 63.200 0.040 0.000 0.884 393 S HN 0.879 nan 8.310 nan 0.000 0.506 394 Y N 2.357 122.602 120.300 -0.091 0.000 2.712 394 Y HA 0.326 4.871 4.550 -0.008 0.000 0.333 394 Y C 1.664 177.427 175.900 -0.228 0.000 1.225 394 Y CA 1.746 59.763 58.100 -0.139 0.000 1.499 394 Y CB -0.096 38.297 38.460 -0.112 0.000 1.288 394 Y HN 1.176 nan 8.280 nan 0.000 0.575 395 G N 4.078 112.464 108.800 -0.690 0.000 2.304 395 G HA2 -0.447 3.508 3.960 -0.007 0.000 0.252 395 G HA3 -0.447 3.508 3.960 -0.007 0.000 0.252 395 G C 1.453 175.415 174.900 -1.563 0.000 1.014 395 G CA 0.779 45.293 45.100 -0.977 0.000 0.619 395 G HN 0.775 nan 8.290 nan 0.000 0.525 396 R N 0.782 120.733 120.500 -0.916 0.000 2.096 396 R HA 0.053 4.388 4.340 -0.007 0.000 0.240 396 R C 2.473 178.541 176.300 -0.386 0.000 1.139 396 R CA 2.072 57.850 56.100 -0.538 0.000 0.952 396 R CB -0.476 29.722 30.300 -0.169 0.000 0.854 396 R HN 0.507 nan 8.270 nan 0.000 0.436 397 L N 0.336 121.347 121.223 -0.354 0.000 2.362 397 L HA -0.071 4.264 4.340 -0.007 0.000 0.219 397 L C 1.850 178.598 176.870 -0.203 0.000 1.134 397 L CA 1.648 56.350 54.840 -0.231 0.000 0.807 397 L CB -0.231 41.695 42.059 -0.222 0.000 0.927 397 L HN 0.526 nan 8.230 nan 0.000 0.447 398 T N -6.326 108.046 114.554 -0.302 0.000 2.975 398 T HA 0.134 4.479 4.350 -0.007 0.000 0.261 398 T C 1.427 176.122 174.700 -0.009 0.000 0.984 398 T CA -0.307 61.704 62.100 -0.150 0.000 0.911 398 T CB -0.281 68.482 68.868 -0.175 0.000 1.127 398 T HN 0.051 nan 8.240 nan 0.000 0.514 399 F N 2.378 122.336 119.950 0.014 0.000 2.027 399 F HA -0.119 4.403 4.527 -0.008 0.000 0.297 399 F C 2.735 178.552 175.800 0.028 0.000 1.129 399 F CA 1.638 59.645 58.000 0.012 0.000 1.195 399 F CB -0.162 38.838 39.000 -0.000 0.000 0.960 399 F HN 0.128 nan 8.300 nan 0.000 0.485 400 K N -0.354 120.195 120.400 0.248 0.000 2.009 400 K HA -0.286 4.029 4.320 -0.007 0.000 0.210 400 K C 2.100 178.785 176.600 0.143 0.000 1.049 400 K CA 1.862 58.246 56.287 0.162 0.000 0.929 400 K CB -0.670 31.912 32.500 0.137 0.000 0.714 400 K HN 0.277 nan 8.250 nan 0.000 0.440 401 Y N 1.609 121.942 120.300 0.055 0.000 2.128 401 Y HA -0.245 4.301 4.550 -0.007 0.000 0.284 401 Y C 2.257 178.187 175.900 0.050 0.000 1.154 401 Y CA 1.897 60.023 58.100 0.043 0.000 1.149 401 Y CB 0.009 38.474 38.460 0.008 0.000 0.976 401 Y HN 0.192 nan 8.280 nan 0.000 0.505 402 E N 0.374 120.683 120.200 0.182 0.000 2.058 402 E HA -0.285 4.061 4.350 -0.007 0.000 0.194 402 E C 2.358 178.944 176.600 -0.024 0.000 0.997 402 E CA 1.455 57.910 56.400 0.090 0.000 0.801 402 E CB -0.389 29.381 29.700 0.117 0.000 0.746 402 E HN 0.487 nan 8.360 nan 0.000 0.450 403 R N 0.853 121.346 120.500 -0.013 0.000 2.122 403 R HA -0.207 4.128 4.340 -0.007 0.000 0.236 403 R C 1.833 178.090 176.300 -0.072 0.000 1.129 403 R CA 2.435 58.485 56.100 -0.085 0.000 0.925 403 R CB -0.223 30.090 30.300 0.022 0.000 0.850 403 R HN 0.040 nan 8.270 nan 0.000 0.431 404 D N -0.166 120.241 120.400 0.011 0.000 2.116 404 D HA -0.188 4.447 4.640 -0.007 0.000 0.193 404 D C 1.927 178.253 176.300 0.042 0.000 0.998 404 D CA 1.717 55.749 54.000 0.053 0.000 0.836 404 D CB -0.649 40.157 40.800 0.009 0.000 0.951 404 D HN 0.275 nan 8.370 nan 0.000 0.449 405 S N 0.124 115.747 115.700 -0.128 0.000 2.365 405 S HA -0.218 4.247 4.470 -0.007 0.000 0.225 405 S C 1.752 176.363 174.600 0.018 0.000 1.039 405 S CA 1.752 59.895 58.200 -0.095 0.000 1.033 405 S CB -0.395 62.691 63.200 -0.190 0.000 0.887 405 S HN 0.258 nan 8.310 nan 0.000 0.447 406 N N -1.132 117.547 118.700 -0.035 0.000 2.166 406 N HA -0.074 4.662 4.740 -0.007 0.000 0.186 406 N C 1.589 177.083 175.510 -0.027 0.000 1.019 406 N CA 1.692 54.728 53.050 -0.024 0.000 0.856 406 N CB -0.247 38.183 38.487 -0.096 0.000 0.993 406 N HN 0.535 nan 8.380 nan 0.000 0.426 407 Y N -0.175 120.125 120.300 -0.000 0.000 2.200 407 Y HA -0.162 4.384 4.550 -0.007 0.000 0.290 407 Y C 2.100 177.942 175.900 -0.097 0.000 1.137 407 Y CA 1.112 59.171 58.100 -0.070 0.000 1.163 407 Y CB -0.172 38.189 38.460 -0.165 0.000 0.988 407 Y HN 0.229 nan 8.280 nan 0.000 0.518 408 H N -0.677 118.467 119.070 0.123 0.000 2.456 408 H HA -0.163 4.388 4.556 -0.007 0.000 0.296 408 H C 2.093 177.445 175.328 0.040 0.000 1.079 408 H CA 1.357 57.440 56.048 0.057 0.000 1.322 408 H CB -0.074 29.695 29.762 0.011 0.000 1.388 408 H HN 0.287 nan 8.280 nan 0.000 0.538 409 L N -0.278 121.030 121.223 0.142 0.000 1.973 409 L HA -0.190 4.145 4.340 -0.007 0.000 0.208 409 L C 1.642 178.550 176.870 0.063 0.000 1.073 409 L CA 0.991 55.880 54.840 0.081 0.000 0.746 409 L CB -0.251 41.841 42.059 0.056 0.000 0.891 409 L HN 0.182 nan 8.230 nan 0.000 0.433 410 L N -0.695 120.570 121.223 0.070 0.000 2.021 410 L HA -0.307 4.028 4.340 -0.007 0.000 0.215 410 L C 2.583 179.487 176.870 0.056 0.000 1.074 410 L CA 2.097 56.974 54.840 0.062 0.000 0.760 410 L CB -1.185 40.941 42.059 0.113 0.000 0.889 410 L HN 0.445 nan 8.230 nan 0.000 0.433 411 M N -1.048 118.594 119.600 0.070 0.000 2.195 411 M HA -0.182 4.294 4.480 -0.007 0.000 0.260 411 M C 2.386 178.711 176.300 0.042 0.000 1.066 411 M CA 1.447 56.776 55.300 0.049 0.000 1.089 411 M CB -0.534 32.094 32.600 0.046 0.000 1.377 411 M HN 0.162 nan 8.290 nan 0.000 0.411 412 S N -0.913 114.817 115.700 0.050 0.000 2.368 412 S HA -0.113 4.353 4.470 -0.007 0.000 0.224 412 S C 1.927 176.528 174.600 0.002 0.000 1.029 412 S CA 1.440 59.658 58.200 0.030 0.000 0.988 412 S CB -0.686 62.534 63.200 0.034 0.000 0.838 412 S HN 0.569 nan 8.310 nan 0.000 0.462 413 V N 1.307 121.219 119.914 -0.003 0.000 2.453 413 V HA -0.155 3.960 4.120 -0.007 0.000 0.247 413 V C 2.159 178.231 176.094 -0.036 0.000 1.048 413 V CA 2.249 64.534 62.300 -0.025 0.000 1.049 413 V CB -0.687 31.120 31.823 -0.026 0.000 0.672 413 V HN 0.562 nan 8.190 nan 0.000 0.457 414 Q N 0.086 119.876 119.800 -0.017 0.000 2.061 414 Q HA -0.270 4.066 4.340 -0.007 0.000 0.204 414 Q C 2.204 178.182 176.000 -0.037 0.000 0.984 414 Q CA 2.657 58.448 55.803 -0.021 0.000 0.846 414 Q CB -0.311 28.426 28.738 -0.001 0.000 0.902 414 Q HN 0.811 nan 8.270 nan 0.000 0.421 415 E N -0.407 119.778 120.200 -0.025 0.000 2.274 415 E HA -0.074 4.272 4.350 -0.007 0.000 0.194 415 E C 2.007 178.575 176.600 -0.055 0.000 0.996 415 E CA 0.833 57.215 56.400 -0.029 0.000 0.840 415 E CB 0.182 29.877 29.700 -0.008 0.000 0.772 415 E HN 0.277 nan 8.360 nan 0.000 0.491 416 S N 0.748 116.407 115.700 -0.069 0.000 2.414 416 S HA 0.024 4.489 4.470 -0.007 0.000 0.227 416 S C 1.951 176.445 174.600 -0.177 0.000 1.022 416 S CA 0.371 58.514 58.200 -0.094 0.000 0.958 416 S CB 0.098 63.252 63.200 -0.077 0.000 0.797 416 S HN 0.187 nan 8.310 nan 0.000 0.493 417 L N 1.247 122.345 121.223 -0.209 0.000 2.044 417 L HA -0.047 4.288 4.340 -0.007 0.000 0.205 417 L C 2.394 179.036 176.870 -0.380 0.000 1.075 417 L CA 1.210 55.817 54.840 -0.389 0.000 0.747 417 L CB -0.574 41.318 42.059 -0.279 0.000 0.903 417 L HN 0.330 nan 8.230 nan 0.000 0.435 418 E N -0.103 119.996 120.200 -0.169 0.000 2.153 418 E HA -0.256 4.090 4.350 -0.007 0.000 0.194 418 E C 2.208 178.772 176.600 -0.060 0.000 0.988 418 E CA 0.812 57.167 56.400 -0.074 0.000 0.811 418 E CB -0.111 29.573 29.700 -0.027 0.000 0.746 418 E HN 0.321 nan 8.360 nan 0.000 0.466 419 R N 1.037 121.485 120.500 -0.087 0.000 2.092 419 R HA -0.123 4.212 4.340 -0.007 0.000 0.231 419 R C 2.200 178.471 176.300 -0.047 0.000 1.119 419 R CA 0.986 57.056 56.100 -0.051 0.000 0.970 419 R CB 0.176 30.446 30.300 -0.049 0.000 0.864 419 R HN -0.106 nan 8.270 nan 0.000 0.440 420 K N 0.434 120.740 120.400 -0.156 0.000 2.007 420 K HA -0.066 4.249 4.320 -0.007 0.000 0.206 420 K C 0.591 177.337 176.600 0.243 0.000 1.047 420 K CA 1.306 57.535 56.287 -0.096 0.000 0.937 420 K CB -0.030 32.185 32.500 -0.475 0.000 0.718 420 K HN 0.208 nan 8.250 nan 0.000 0.438 421 F N 1.103 121.069 119.950 0.027 0.000 2.899 421 F HA 0.227 4.750 4.527 -0.007 0.000 0.308 421 F C 1.602 177.445 175.800 0.071 0.000 1.221 421 F CA -0.762 57.265 58.000 0.046 0.000 1.265 421 F CB -0.162 38.881 39.000 0.072 0.000 1.253 421 F HN 0.081 nan 8.300 nan 0.000 0.534 422 G N 2.017 110.936 108.800 0.198 0.000 4.063 422 G HA2 -0.398 3.558 3.960 -0.007 0.000 0.272 422 G HA3 -0.398 3.558 3.960 -0.007 0.000 0.272 422 G C 1.393 176.368 174.900 0.124 0.000 0.852 422 G CA 1.066 46.240 45.100 0.123 0.000 0.711 422 G HN 0.317 nan 8.290 nan 0.000 1.475 423 K N -0.376 120.092 120.400 0.113 0.000 2.365 423 K HA 0.155 4.471 4.320 -0.007 0.000 0.197 423 K C 1.938 178.599 176.600 0.102 0.000 1.042 423 K CA 1.227 57.566 56.287 0.086 0.000 0.987 423 K CB -0.342 32.194 32.500 0.061 0.000 0.779 423 K HN 0.733 nan 8.250 nan 0.000 0.484 424 H N -0.562 118.545 119.070 0.061 0.000 2.256 424 H HA -0.044 4.508 4.556 -0.007 0.000 0.299 424 H C 1.908 177.273 175.328 0.063 0.000 1.071 424 H CA 2.274 58.352 56.048 0.050 0.000 1.280 424 H CB -0.367 29.417 29.762 0.036 0.000 1.370 424 H HN 0.167 nan 8.280 nan 0.000 0.490 425 G N -0.992 107.966 108.800 0.265 0.000 2.509 425 G HA2 0.164 4.120 3.960 -0.007 0.000 0.218 425 G HA3 0.164 4.120 3.960 -0.007 0.000 0.218 425 G C 0.970 175.912 174.900 0.071 0.000 1.124 425 G CA 0.739 45.962 45.100 0.205 0.000 0.776 425 G HN 0.954 nan 8.290 nan 0.000 0.547 426 G N -1.008 107.826 108.800 0.056 0.000 2.509 426 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.259 426 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.259 426 G C 0.073 174.993 174.900 0.033 0.000 1.169 426 G CA 0.173 45.288 45.100 0.025 0.000 0.953 426 G HN 0.655 nan 8.290 nan 0.000 0.563 427 T N 1.116 115.681 114.554 0.018 0.000 2.806 427 T HA 0.586 4.931 4.350 -0.007 0.000 0.290 427 T C 0.392 175.105 174.700 0.021 0.000 0.966 427 T CA 0.048 62.158 62.100 0.015 0.000 1.060 427 T CB 0.377 69.249 68.868 0.006 0.000 0.927 427 T HN 0.551 nan 8.240 nan 0.000 0.485 428 I N 7.087 127.669 120.570 0.020 0.000 2.555 428 I HA 0.273 4.439 4.170 -0.007 0.000 0.275 428 I C -2.138 173.988 176.117 0.016 0.000 1.082 428 I CA -2.288 59.028 61.300 0.026 0.000 1.167 428 I CB 1.352 39.372 38.000 0.032 0.000 1.312 428 I HN 0.316 nan 8.210 nan 0.000 0.493 429 P HA 0.184 nan 4.420 nan 0.000 0.270 429 P C -0.548 176.766 177.300 0.024 0.000 1.242 429 P CA 0.044 63.154 63.100 0.016 0.000 0.768 429 P CB 0.976 32.685 31.700 0.015 0.000 0.820 430 I N 4.720 125.306 120.570 0.027 0.000 2.321 430 I HA 0.364 4.530 4.170 -0.007 0.000 0.291 430 I C 0.388 176.543 176.117 0.065 0.000 0.998 430 I CA -0.723 60.599 61.300 0.036 0.000 1.227 430 I CB 1.560 39.576 38.000 0.026 0.000 1.368 430 I HN 0.106 nan 8.210 nan 0.000 0.466 431 V N 8.073 128.032 119.914 0.075 0.000 2.888 431 V HA 0.441 4.556 4.120 -0.007 0.000 0.309 431 V C -2.193 173.985 176.094 0.140 0.000 1.114 431 V CA -1.510 60.857 62.300 0.112 0.000 0.940 431 V CB 2.893 34.764 31.823 0.080 0.000 1.021 431 V HN 0.610 nan 8.190 nan 0.000 0.426 432 P HA 0.237 nan 4.420 nan 0.000 0.268 432 P C -0.039 177.377 177.300 0.193 0.000 1.205 432 P CA 0.049 63.326 63.100 0.295 0.000 0.771 432 P CB 0.259 32.150 31.700 0.317 0.000 0.858 433 T N -0.975 113.692 114.554 0.187 0.000 2.701 433 T HA 0.280 4.626 4.350 -0.007 0.000 0.303 433 T C 1.433 176.206 174.700 0.122 0.000 1.030 433 T CA -0.026 62.150 62.100 0.127 0.000 1.010 433 T CB 0.330 69.261 68.868 0.105 0.000 1.007 433 T HN 0.329 nan 8.240 nan 0.000 0.532 434 A N 0.861 123.730 122.820 0.081 0.000 1.892 434 A HA -0.118 4.198 4.320 -0.007 0.000 0.218 434 A C 2.194 179.813 177.584 0.059 0.000 1.188 434 A CA 2.013 54.085 52.037 0.059 0.000 0.631 434 A CB -1.140 17.886 19.000 0.044 0.000 0.822 434 A HN 0.935 nan 8.150 nan 0.000 0.447 435 E N -1.125 119.125 120.200 0.083 0.000 2.106 435 E HA -0.101 4.245 4.350 -0.007 0.000 0.192 435 E C 1.613 178.283 176.600 0.117 0.000 0.984 435 E CA 1.172 57.624 56.400 0.088 0.000 0.806 435 E CB -0.442 29.317 29.700 0.097 0.000 0.750 435 E HN 0.663 nan 8.360 nan 0.000 0.458 436 F N 1.451 121.403 119.950 0.003 0.000 2.259 436 F HA -0.078 4.445 4.527 -0.007 0.000 0.298 436 F C 2.084 177.869 175.800 -0.025 0.000 1.088 436 F CA 1.003 58.996 58.000 -0.012 0.000 1.358 436 F CB 0.062 39.052 39.000 -0.016 0.000 1.040 436 F HN -0.086 nan 8.300 nan 0.000 0.505 437 Q N 0.459 120.200 119.800 -0.098 0.000 2.152 437 Q HA -0.245 4.090 4.340 -0.007 0.000 0.206 437 Q C 1.572 177.444 176.000 -0.213 0.000 0.985 437 Q CA 2.027 57.732 55.803 -0.164 0.000 0.863 437 Q CB -0.582 28.140 28.738 -0.027 0.000 0.904 437 Q HN 0.448 nan 8.270 nan 0.000 0.422 438 D N -0.812 119.499 120.400 -0.149 0.000 2.312 438 D HA -0.046 4.590 4.640 -0.007 0.000 0.211 438 D C 1.029 177.227 176.300 -0.170 0.000 0.964 438 D CA 0.602 54.526 54.000 -0.126 0.000 0.877 438 D CB 0.201 40.967 40.800 -0.057 0.000 0.924 438 D HN 0.135 nan 8.370 nan 0.000 0.515 439 R N -0.433 119.909 120.500 -0.263 0.000 2.432 439 R HA 0.206 4.542 4.340 -0.007 0.000 0.260 439 R C 1.232 177.296 176.300 -0.393 0.000 0.935 439 R CA -0.215 55.743 56.100 -0.237 0.000 1.080 439 R CB 0.388 30.618 30.300 -0.117 0.000 1.155 439 R HN 0.066 nan 8.270 nan 0.000 0.531 440 I N 0.611 120.848 120.570 -0.556 0.000 2.530 440 I HA -0.202 3.964 4.170 -0.007 0.000 0.257 440 I C 1.279 177.201 176.117 -0.325 0.000 1.179 440 I CA 1.607 62.511 61.300 -0.659 0.000 1.440 440 I CB 0.171 37.808 38.000 -0.604 0.000 1.087 440 I HN -0.033 nan 8.210 nan 0.000 0.440 441 S N -0.071 115.527 115.700 -0.170 0.000 2.539 441 S HA 0.518 4.983 4.470 -0.007 0.000 0.221 441 S C 0.579 175.286 174.600 0.178 0.000 0.987 441 S CA 0.366 58.575 58.200 0.014 0.000 0.929 441 S CB -0.116 63.066 63.200 -0.029 0.000 0.832 441 S HN 0.757 nan 8.310 nan 0.000 0.492 442 G N 1.416 110.268 108.800 0.086 0.000 2.712 442 G HA2 0.137 4.093 3.960 -0.007 0.000 0.683 442 G HA3 0.137 4.093 3.960 -0.007 0.000 0.683 442 G C -0.220 174.806 174.900 0.211 0.000 1.320 442 G CA -0.766 44.422 45.100 0.146 0.000 0.847 442 G HN 0.722 nan 8.290 nan 0.000 0.553 443 A N 0.206 123.142 122.820 0.193 0.000 2.511 443 A HA 0.688 5.003 4.320 -0.007 0.000 0.242 443 A C 1.179 178.954 177.584 0.317 0.000 1.069 443 A CA 1.390 53.516 52.037 0.147 0.000 0.763 443 A CB 0.065 19.068 19.000 0.006 0.000 1.001 443 A HN 2.480 nan 8.150 nan 0.000 0.498 444 S N 0.738 116.558 115.700 0.199 0.000 2.767 444 S HA 0.364 4.830 4.470 -0.007 0.000 0.300 444 S C 0.999 175.614 174.600 0.026 0.000 1.123 444 S CA 0.205 58.576 58.200 0.285 0.000 0.992 444 S CB 0.957 64.271 63.200 0.190 0.000 1.138 444 S HN 0.829 nan 8.310 nan 0.000 0.550 445 E N 0.896 121.131 120.200 0.058 0.000 2.049 445 E HA -0.287 4.058 4.350 -0.007 0.000 0.198 445 E C 1.940 178.419 176.600 -0.202 0.000 1.007 445 E CA 1.691 58.055 56.400 -0.060 0.000 0.809 445 E CB -0.291 29.431 29.700 0.036 0.000 0.749 445 E HN 0.721 nan 8.360 nan 0.000 0.450 446 K N 0.186 120.397 120.400 -0.315 0.000 2.063 446 K HA -0.214 4.102 4.320 -0.007 0.000 0.208 446 K C 1.749 178.016 176.600 -0.556 0.000 1.048 446 K CA 1.972 57.870 56.287 -0.650 0.000 0.928 446 K CB -0.082 31.868 32.500 -0.916 0.000 0.713 446 K HN 0.150 nan 8.250 nan 0.000 0.442 447 D N 0.949 121.149 120.400 -0.333 0.000 2.104 447 D HA -0.172 4.464 4.640 -0.007 0.000 0.194 447 D C 1.988 178.165 176.300 -0.205 0.000 0.994 447 D CA 1.021 54.893 54.000 -0.212 0.000 0.830 447 D CB -0.113 40.614 40.800 -0.123 0.000 0.959 447 D HN 0.217 nan 8.370 nan 0.000 0.452 448 I N 0.913 121.293 120.570 -0.316 0.000 2.208 448 I HA -0.189 3.976 4.170 -0.007 0.000 0.245 448 I C 2.583 178.573 176.117 -0.211 0.000 1.097 448 I CA 0.673 61.732 61.300 -0.401 0.000 1.363 448 I CB -1.108 36.450 38.000 -0.736 0.000 1.051 448 I HN -0.085 nan 8.210 nan 0.000 0.413 449 V N 0.559 120.414 119.914 -0.098 0.000 2.343 449 V HA -0.286 3.829 4.120 -0.007 0.000 0.247 449 V C 2.431 178.706 176.094 0.303 0.000 1.051 449 V CA 1.813 64.238 62.300 0.208 0.000 1.036 449 V CB -0.940 31.002 31.823 0.198 0.000 0.654 449 V HN 0.465 nan 8.190 nan 0.000 0.451 450 H N 0.326 119.455 119.070 0.098 0.000 2.276 450 H HA -0.113 4.439 4.556 -0.008 0.000 0.301 450 H C 2.562 177.939 175.328 0.081 0.000 1.073 450 H CA 1.473 57.581 56.048 0.100 0.000 1.311 450 H CB -0.080 29.730 29.762 0.080 0.000 1.379 450 H HN 0.566 nan 8.280 nan 0.000 0.494 451 S N 0.387 116.192 115.700 0.175 0.000 2.368 451 S HA -0.099 4.366 4.470 -0.007 0.000 0.224 451 S C 2.442 177.116 174.600 0.122 0.000 1.029 451 S CA 0.776 59.039 58.200 0.105 0.000 0.988 451 S CB -0.912 62.316 63.200 0.048 0.000 0.838 451 S HN 0.511 nan 8.310 nan 0.000 0.462 452 G N 2.196 111.069 108.800 0.123 0.000 2.476 452 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.218 452 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.218 452 G C 1.409 176.563 174.900 0.423 0.000 1.164 452 G CA 1.168 46.411 45.100 0.239 0.000 0.768 452 G HN 0.489 nan 8.290 nan 0.000 0.560 453 L N 1.143 122.579 121.223 0.356 0.000 2.027 453 L HA 0.259 4.594 4.340 -0.007 0.000 0.206 453 L C 3.069 179.934 176.870 -0.009 0.000 1.074 453 L CA 2.179 57.112 54.840 0.155 0.000 0.745 453 L CB -0.720 41.409 42.059 0.116 0.000 0.898 453 L HN 0.219 nan 8.230 nan 0.000 0.433 454 A N -0.951 121.787 122.820 -0.136 0.000 1.883 454 A HA -0.321 3.994 4.320 -0.007 0.000 0.217 454 A C 2.341 179.841 177.584 -0.139 0.000 1.186 454 A CA 2.024 53.796 52.037 -0.442 0.000 0.624 454 A CB -1.409 17.352 19.000 -0.400 0.000 0.822 454 A HN 0.700 nan 8.150 nan 0.000 0.444 455 Y N 1.301 121.557 120.300 -0.073 0.000 2.165 455 Y HA -0.254 4.291 4.550 -0.008 0.000 0.286 455 Y C 2.865 178.772 175.900 0.012 0.000 1.155 455 Y CA 2.777 60.868 58.100 -0.014 0.000 1.164 455 Y CB -0.558 37.916 38.460 0.023 0.000 0.978 455 Y HN 0.414 nan 8.280 nan 0.000 0.513 456 T N -1.539 113.051 114.554 0.060 0.000 2.904 456 T HA -0.132 4.213 4.350 -0.007 0.000 0.267 456 T C 1.795 176.467 174.700 -0.046 0.000 1.059 456 T CA 1.363 63.445 62.100 -0.030 0.000 1.137 456 T CB -0.252 68.695 68.868 0.133 0.000 0.879 456 T HN 0.315 nan 8.240 nan 0.000 0.467 457 M N 0.976 120.562 119.600 -0.023 0.000 2.200 457 M HA 0.085 4.561 4.480 -0.007 0.000 0.265 457 M C 2.412 178.771 176.300 0.099 0.000 1.066 457 M CA 1.226 56.573 55.300 0.078 0.000 1.127 457 M CB -0.981 31.622 32.600 0.006 0.000 1.379 457 M HN 0.435 nan 8.290 nan 0.000 0.420 458 E N 0.892 121.055 120.200 -0.061 0.000 2.015 458 E HA -0.204 4.142 4.350 -0.007 0.000 0.191 458 E C 2.109 178.611 176.600 -0.163 0.000 0.991 458 E CA 1.273 57.608 56.400 -0.109 0.000 0.802 458 E CB -0.207 29.411 29.700 -0.137 0.000 0.759 458 E HN 0.399 nan 8.360 nan 0.000 0.447 459 R N 0.114 120.453 120.500 -0.268 0.000 2.112 459 R HA -0.135 4.201 4.340 -0.007 0.000 0.242 459 R C 2.535 178.740 176.300 -0.159 0.000 1.137 459 R CA 2.190 58.126 56.100 -0.275 0.000 0.944 459 R CB -0.341 29.683 30.300 -0.459 0.000 0.857 459 R HN 0.033 nan 8.270 nan 0.000 0.435 460 S N -0.214 115.429 115.700 -0.095 0.000 2.423 460 S HA -0.052 4.414 4.470 -0.007 0.000 0.231 460 S C 1.788 176.260 174.600 -0.213 0.000 1.014 460 S CA 0.842 59.007 58.200 -0.060 0.000 0.965 460 S CB -0.013 63.250 63.200 0.105 0.000 0.785 460 S HN 0.576 nan 8.310 nan 0.000 0.495 461 A N 1.968 124.646 122.820 -0.236 0.000 1.902 461 A HA -0.095 4.220 4.320 -0.007 0.000 0.217 461 A C 2.148 179.547 177.584 -0.308 0.000 1.181 461 A CA 1.205 53.013 52.037 -0.382 0.000 0.623 461 A CB -0.391 18.440 19.000 -0.282 0.000 0.818 461 A HN 0.411 nan 8.150 nan 0.000 0.443 462 R N -0.619 119.748 120.500 -0.222 0.000 2.075 462 R HA -0.120 4.216 4.340 -0.007 0.000 0.232 462 R C 2.454 178.688 176.300 -0.109 0.000 1.126 462 R CA 1.581 57.581 56.100 -0.165 0.000 0.963 462 R CB -0.361 29.859 30.300 -0.134 0.000 0.858 462 R HN 0.673 nan 8.270 nan 0.000 0.435 463 Q N 0.295 120.036 119.800 -0.097 0.000 2.181 463 Q HA -0.154 4.182 4.340 -0.007 0.000 0.205 463 Q C 2.052 178.025 176.000 -0.045 0.000 0.980 463 Q CA 1.277 57.046 55.803 -0.056 0.000 0.862 463 Q CB -0.075 28.635 28.738 -0.047 0.000 0.905 463 Q HN 0.430 nan 8.270 nan 0.000 0.429 464 I N -0.202 120.318 120.570 -0.083 0.000 2.333 464 I HA -0.230 3.935 4.170 -0.007 0.000 0.246 464 I C 2.229 178.365 176.117 0.032 0.000 1.106 464 I CA 0.822 62.094 61.300 -0.046 0.000 1.411 464 I CB -0.151 37.783 38.000 -0.110 0.000 1.082 464 I HN 0.278 nan 8.210 nan 0.000 0.420 465 M N 0.025 119.635 119.600 0.018 0.000 2.059 465 M HA -0.226 4.249 4.480 -0.007 0.000 0.259 465 M C 2.539 178.888 176.300 0.083 0.000 1.072 465 M CA 1.805 57.163 55.300 0.097 0.000 1.117 465 M CB -0.619 31.992 32.600 0.019 0.000 1.320 465 M HN 0.074 nan 8.290 nan 0.000 0.408 466 R N -0.145 120.371 120.500 0.026 0.000 2.113 466 R HA -0.175 4.160 4.340 -0.007 0.000 0.244 466 R C 2.032 178.368 176.300 0.060 0.000 1.142 466 R CA 2.259 58.373 56.100 0.024 0.000 0.953 466 R CB -0.408 29.892 30.300 0.001 0.000 0.860 466 R HN 0.355 nan 8.270 nan 0.000 0.438 467 T N -0.053 114.552 114.554 0.084 0.000 2.867 467 T HA -0.044 4.301 4.350 -0.007 0.000 0.268 467 T C 1.615 176.448 174.700 0.220 0.000 1.057 467 T CA 1.126 63.325 62.100 0.166 0.000 1.136 467 T CB -0.082 68.853 68.868 0.112 0.000 0.874 467 T HN 0.455 nan 8.240 nan 0.000 0.466 468 A N 0.932 123.844 122.820 0.153 0.000 1.872 468 A HA 0.043 4.358 4.320 -0.007 0.000 0.214 468 A C 2.224 179.897 177.584 0.149 0.000 1.187 468 A CA 1.282 53.416 52.037 0.161 0.000 0.614 468 A CB -0.612 18.497 19.000 0.182 0.000 0.826 468 A HN 0.353 nan 8.150 nan 0.000 0.442 469 M N 0.034 119.700 119.600 0.110 0.000 2.073 469 M HA -0.177 4.299 4.480 -0.007 0.000 0.258 469 M C 2.132 178.446 176.300 0.023 0.000 1.070 469 M CA 2.155 57.482 55.300 0.046 0.000 1.103 469 M CB -0.334 32.273 32.600 0.013 0.000 1.321 469 M HN 0.459 nan 8.290 nan 0.000 0.405 470 K N -0.966 119.441 120.400 0.011 0.000 2.360 470 K HA -0.200 4.116 4.320 -0.007 0.000 0.201 470 K C 0.318 176.755 176.600 -0.271 0.000 1.046 470 K CA 1.351 57.561 56.287 -0.129 0.000 0.940 470 K CB 0.024 32.427 32.500 -0.162 0.000 0.748 470 K HN 0.441 nan 8.250 nan 0.000 0.465 471 Y N 0.338 120.632 120.300 -0.010 0.000 2.641 471 Y HA 0.241 4.787 4.550 -0.007 0.000 0.248 471 Y C -0.314 175.580 175.900 -0.010 0.000 1.170 471 Y CA -0.731 57.360 58.100 -0.014 0.000 1.201 471 Y CB 0.532 38.980 38.460 -0.019 0.000 1.232 471 Y HN 0.033 nan 8.280 nan 0.000 0.537 472 N N 1.246 120.007 118.700 0.101 0.000 2.688 472 N HA -0.213 4.522 4.740 -0.007 0.000 0.258 472 N C 0.352 175.910 175.510 0.080 0.000 1.016 472 N CA 0.729 53.818 53.050 0.066 0.000 0.747 472 N CB -1.158 37.350 38.487 0.036 0.000 0.895 472 N HN 0.489 nan 8.380 nan 0.000 0.543 473 L N -0.862 120.421 121.223 0.099 0.000 2.513 473 L HA 0.120 4.455 4.340 -0.007 0.000 0.222 473 L C 1.930 178.849 176.870 0.081 0.000 1.096 473 L CA 0.808 55.696 54.840 0.080 0.000 0.857 473 L CB -0.116 41.988 42.059 0.074 0.000 1.026 473 L HN 0.602 nan 8.230 nan 0.000 0.469 474 G N 1.019 109.876 108.800 0.095 0.000 2.574 474 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.301 474 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.301 474 G C 0.571 175.586 174.900 0.191 0.000 1.166 474 G CA 0.409 45.572 45.100 0.105 0.000 0.971 474 G HN 0.160 nan 8.290 nan 0.000 0.542 475 L N 1.539 122.849 121.223 0.146 0.000 2.611 475 L HA 0.251 4.586 4.340 -0.007 0.000 0.229 475 L C 0.814 177.718 176.870 0.056 0.000 1.137 475 L CA 0.252 55.175 54.840 0.138 0.000 0.901 475 L CB 0.136 42.261 42.059 0.110 0.000 1.098 475 L HN 0.404 nan 8.230 nan 0.000 0.456 476 D N 0.972 121.405 120.400 0.054 0.000 2.713 476 D HA 0.078 4.713 4.640 -0.007 0.000 0.229 476 D C 1.306 177.601 176.300 -0.008 0.000 1.136 476 D CA 0.086 54.096 54.000 0.016 0.000 1.010 476 D CB 0.266 41.078 40.800 0.020 0.000 1.084 476 D HN 0.193 nan 8.370 nan 0.000 0.495 477 L N 1.113 122.303 121.223 -0.054 0.000 2.201 477 L HA -0.082 4.254 4.340 -0.007 0.000 0.212 477 L C 2.533 179.359 176.870 -0.073 0.000 1.105 477 L CA 0.542 55.325 54.840 -0.094 0.000 0.775 477 L CB -0.221 41.681 42.059 -0.261 0.000 0.913 477 L HN 0.260 nan 8.230 nan 0.000 0.440 478 R N 0.576 121.032 120.500 -0.074 0.000 2.080 478 R HA -0.206 4.129 4.340 -0.007 0.000 0.236 478 R C 2.478 178.810 176.300 0.052 0.000 1.137 478 R CA 2.361 58.436 56.100 -0.041 0.000 0.943 478 R CB -0.468 29.734 30.300 -0.163 0.000 0.846 478 R HN 0.444 nan 8.270 nan 0.000 0.431 479 T N -1.646 112.895 114.554 -0.022 0.000 2.821 479 T HA -0.006 4.340 4.350 -0.007 0.000 0.267 479 T C 2.051 176.733 174.700 -0.031 0.000 1.046 479 T CA 1.087 63.166 62.100 -0.036 0.000 1.139 479 T CB -0.436 68.381 68.868 -0.086 0.000 0.871 479 T HN 0.370 nan 8.240 nan 0.000 0.454 480 A N 1.815 124.615 122.820 -0.034 0.000 1.958 480 A HA 0.153 4.469 4.320 -0.007 0.000 0.221 480 A C 2.771 180.336 177.584 -0.032 0.000 1.178 480 A CA 2.266 54.281 52.037 -0.036 0.000 0.642 480 A CB -1.359 17.643 19.000 0.003 0.000 0.816 480 A HN 0.865 nan 8.150 nan 0.000 0.453 481 A N -1.870 120.947 122.820 -0.005 0.000 1.903 481 A HA 0.137 4.452 4.320 -0.007 0.000 0.213 481 A C 2.020 179.565 177.584 -0.066 0.000 1.185 481 A CA 1.152 53.170 52.037 -0.033 0.000 0.628 481 A CB -0.685 18.293 19.000 -0.037 0.000 0.830 481 A HN 0.506 nan 8.150 nan 0.000 0.446 482 Y N 0.067 120.288 120.300 -0.131 0.000 2.207 482 Y HA -0.196 4.350 4.550 -0.008 0.000 0.287 482 Y C 2.602 178.356 175.900 -0.243 0.000 1.156 482 Y CA 1.398 59.377 58.100 -0.201 0.000 1.182 482 Y CB -0.792 37.515 38.460 -0.255 0.000 0.979 482 Y HN 0.090 nan 8.280 nan 0.000 0.521 483 V N 0.568 120.427 119.914 -0.092 0.000 2.255 483 V HA -0.362 3.754 4.120 -0.007 0.000 0.247 483 V C 2.043 178.070 176.094 -0.113 0.000 1.051 483 V CA 2.235 64.429 62.300 -0.177 0.000 1.018 483 V CB -0.671 30.990 31.823 -0.270 0.000 0.641 483 V HN 0.448 nan 8.190 nan 0.000 0.445 484 N N 0.512 119.171 118.700 -0.068 0.000 2.061 484 N HA -0.181 4.555 4.740 -0.007 0.000 0.193 484 N C 1.816 177.319 175.510 -0.013 0.000 1.030 484 N CA 1.909 54.942 53.050 -0.028 0.000 0.856 484 N CB -0.706 37.769 38.487 -0.020 0.000 1.023 484 N HN 0.520 nan 8.380 nan 0.000 0.424 485 A N 0.970 123.769 122.820 -0.035 0.000 1.898 485 A HA -0.035 4.281 4.320 -0.007 0.000 0.216 485 A C 2.351 179.965 177.584 0.050 0.000 1.181 485 A CA 0.894 52.941 52.037 0.017 0.000 0.620 485 A CB -0.626 18.364 19.000 -0.018 0.000 0.819 485 A HN 0.234 nan 8.150 nan 0.000 0.442 486 I N -0.806 119.737 120.570 -0.044 0.000 2.226 486 I HA -0.256 3.910 4.170 -0.007 0.000 0.245 486 I C 2.544 178.699 176.117 0.062 0.000 1.100 486 I CA 1.810 63.089 61.300 -0.035 0.000 1.374 486 I CB -0.406 37.428 38.000 -0.277 0.000 1.057 486 I HN 0.485 nan 8.210 nan 0.000 0.413 487 E N 1.354 121.566 120.200 0.019 0.000 2.085 487 E HA -0.251 4.095 4.350 -0.007 0.000 0.194 487 E C 2.150 178.848 176.600 0.162 0.000 0.994 487 E CA 1.472 57.917 56.400 0.075 0.000 0.801 487 E CB 0.137 29.858 29.700 0.034 0.000 0.743 487 E HN 0.363 nan 8.360 nan 0.000 0.453 488 K N -0.424 120.052 120.400 0.127 0.000 2.057 488 K HA -0.083 4.232 4.320 -0.007 0.000 0.206 488 K C 2.066 178.761 176.600 0.158 0.000 1.050 488 K CA 1.290 57.659 56.287 0.137 0.000 0.935 488 K CB 0.130 32.699 32.500 0.116 0.000 0.715 488 K HN 0.043 nan 8.250 nan 0.000 0.439 489 V N 0.851 120.857 119.914 0.153 0.000 2.488 489 V HA -0.173 3.943 4.120 -0.007 0.000 0.246 489 V C 1.866 178.084 176.094 0.206 0.000 1.046 489 V CA 1.216 63.558 62.300 0.070 0.000 1.053 489 V CB -0.481 31.352 31.823 0.016 0.000 0.679 489 V HN 0.209 nan 8.190 nan 0.000 0.458 490 F N 1.766 121.781 119.950 0.109 0.000 2.095 490 F HA -0.237 4.286 4.527 -0.008 0.000 0.298 490 F C 2.641 178.524 175.800 0.139 0.000 1.104 490 F CA 2.334 60.401 58.000 0.112 0.000 1.232 490 F CB -0.277 38.756 39.000 0.055 0.000 0.987 490 F HN -0.043 nan 8.300 nan 0.000 0.475 491 R N 0.141 120.764 120.500 0.206 0.000 2.103 491 R HA -0.173 4.162 4.340 -0.007 0.000 0.242 491 R C 2.067 178.370 176.300 0.004 0.000 1.142 491 R CA 2.120 58.277 56.100 0.095 0.000 0.960 491 R CB -0.738 29.658 30.300 0.159 0.000 0.858 491 R HN 0.328 nan 8.270 nan 0.000 0.439 492 V N 0.020 119.968 119.914 0.056 0.000 2.255 492 V HA -0.275 3.840 4.120 -0.007 0.000 0.247 492 V C 1.923 177.998 176.094 -0.033 0.000 1.051 492 V CA 1.958 64.279 62.300 0.034 0.000 1.018 492 V CB -0.669 31.217 31.823 0.105 0.000 0.641 492 V HN 0.368 nan 8.190 nan 0.000 0.445 493 Y N 0.483 120.713 120.300 -0.118 0.000 2.224 493 Y HA -0.199 4.347 4.550 -0.008 0.000 0.289 493 Y C 2.575 178.348 175.900 -0.213 0.000 1.146 493 Y CA 1.970 59.986 58.100 -0.139 0.000 1.182 493 Y CB -0.469 37.896 38.460 -0.159 0.000 0.983 493 Y HN 0.323 nan 8.280 nan 0.000 0.524 494 N N 0.716 119.282 118.700 -0.223 0.000 2.028 494 N HA -0.203 4.532 4.740 -0.007 0.000 0.194 494 N C 1.000 176.452 175.510 -0.097 0.000 1.050 494 N CA 1.552 54.438 53.050 -0.273 0.000 0.848 494 N CB -0.135 38.087 38.487 -0.441 0.000 1.038 494 N HN 0.431 nan 8.380 nan 0.000 0.423 495 E N -0.224 119.938 120.200 -0.064 0.000 2.526 495 E HA 0.004 4.350 4.350 -0.007 0.000 0.198 495 E C 0.642 177.235 176.600 -0.012 0.000 1.091 495 E CA -0.026 56.363 56.400 -0.018 0.000 0.880 495 E CB 0.183 29.884 29.700 0.001 0.000 0.873 495 E HN 0.408 nan 8.360 nan 0.000 0.527 496 A N 0.178 122.985 122.820 -0.022 0.000 2.390 496 A HA 0.403 4.719 4.320 -0.007 0.000 0.232 496 A C 1.605 179.196 177.584 0.012 0.000 1.233 496 A CA 0.347 52.376 52.037 -0.013 0.000 0.907 496 A CB 0.090 19.062 19.000 -0.048 0.000 0.967 496 A HN 0.269 nan 8.150 nan 0.000 0.512 497 G N -1.351 107.457 108.800 0.014 0.000 2.153 497 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.252 497 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.252 497 G C 0.985 175.911 174.900 0.044 0.000 0.994 497 G CA 0.513 45.631 45.100 0.029 0.000 0.698 497 G HN 1.296 nan 8.290 nan 0.000 0.521 498 V N -2.075 117.870 119.914 0.052 0.000 0.651 498 V HA -0.328 3.787 4.120 -0.007 0.000 0.092 498 V C 1.231 177.378 176.094 0.087 0.000 1.306 498 V CA 3.457 65.820 62.300 0.106 0.000 3.223 498 V CB -1.522 30.354 31.823 0.089 0.000 0.459 498 V HN 2.113 nan 8.190 nan 0.000 0.455 499 T N -0.291 114.299 114.554 0.059 0.000 2.840 499 T HA 0.595 4.941 4.350 -0.007 0.000 0.317 499 T C -1.209 173.516 174.700 0.042 0.000 1.401 499 T CA -0.038 62.082 62.100 0.033 0.000 1.028 499 T CB 1.403 70.206 68.868 -0.108 0.000 1.317 499 T HN 1.101 nan 8.240 nan 0.000 0.495 500 F N 2.390 122.349 119.950 0.016 0.000 2.662 500 F HA 0.469 4.992 4.527 -0.008 0.000 0.343 500 F C 0.792 176.603 175.800 0.017 0.000 1.302 500 F CA -0.798 57.211 58.000 0.014 0.000 1.142 500 F CB -1.240 37.766 39.000 0.011 0.000 1.524 500 F HN 0.259 nan 8.300 nan 0.000 0.668 501 T N 0.000 114.520 114.554 -0.057 0.000 3.816 501 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 501 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 501 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658