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 1yah_1_C DATA FIRST_RESID 21 DATA SEQUENCE SSPPVVDTVH GKVLGKFVSL EGFAQPVAIF LGIPFAKPPL GPLRFTPPQP DATA SEQUENCE AEPWSFVKNA TSYPPMcTQD PKAGQLLSEL FTNRKENIPL KLSEDcLYLN DATA SEQUENCE IYTPADLTKK NRLPVMVWIH GGGLMVGAAS TYDGLALAAH ENVVVVTIQY DATA SEQUENCE RLGIWGFFST GDEHSRGNWG HLDQVAALRW VQDNIASFGG NPGSVTIFGE DATA SEQUENCE SAGGESVSVL VLSPLAKNLF HRAISESGVA LTSVLVKKGD VKPLAEQIAI DATA SEQUENCE TAGcKTTTSA VMVHcLRQKT EEELLETTLK MKFLSLDLQG DPRESQPLLG DATA SEQUENCE TVIDGMLLLK TPEELQAERN FHTVPYMVGI NKQEFGWLIP MXLMSYPLSE DATA SEQUENCE GQLDQKTAMS LLWKSYPLVC IAKELIPEAT EKYLGGTDDT VKKKDLFLDL DATA SEQUENCE IADVMFGVPS VIVARNHRDA GAPTYMYEFQ YRPSFSSDMK PKTVIGDHGD DATA SEQUENCE ELFSVFGAPF LKEGASEEEI RLSKMVMKFW ANFARNGNPN GEGLPHWPEY DATA SEQUENCE NQKEGYLQIG ANTQAAQKLK DKEVAFWTNL FAK 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.674 174.600 0.124 0.000 1.055 21 S CA 0.000 58.243 58.200 0.073 0.000 1.107 21 S CB 0.000 63.228 63.200 0.047 0.000 0.593 22 S N 2.339 118.140 115.700 0.168 0.000 2.472 22 S HA 0.742 5.214 4.470 0.002 0.000 0.303 22 S C -2.763 171.948 174.600 0.185 0.000 1.099 22 S CA -0.946 57.341 58.200 0.145 0.000 1.077 22 S CB 0.959 64.225 63.200 0.109 0.000 1.031 22 S HN 0.597 nan 8.310 nan 0.000 0.487 23 P HA 0.127 nan 4.420 nan 0.000 0.266 23 P C -2.619 174.620 177.300 -0.102 0.000 1.186 23 P CA -0.693 62.377 63.100 -0.049 0.000 0.767 23 P CB -0.413 31.258 31.700 -0.049 0.000 0.820 24 P HA 0.076 nan 4.420 nan 0.000 0.271 24 P C -0.912 176.434 177.300 0.077 0.000 1.233 24 P CA 0.339 63.301 63.100 -0.230 0.000 0.764 24 P CB 0.441 31.793 31.700 -0.579 0.000 0.825 25 V N 5.536 125.520 119.914 0.117 0.000 2.349 25 V HA 0.216 4.337 4.120 0.002 0.000 0.284 25 V C 0.129 176.260 176.094 0.061 0.000 1.014 25 V CA -0.600 61.783 62.300 0.138 0.000 0.826 25 V CB 1.802 33.686 31.823 0.100 0.000 1.009 25 V HN 0.222 nan 8.190 nan 0.000 0.431 26 V N 3.285 123.192 119.914 -0.012 0.000 2.532 26 V HA 0.432 4.553 4.120 0.002 0.000 0.295 26 V C -0.063 175.926 176.094 -0.175 0.000 1.041 26 V CA -0.553 61.581 62.300 -0.277 0.000 0.926 26 V CB 2.081 33.361 31.823 -0.906 0.000 0.992 26 V HN 0.791 nan 8.190 nan 0.000 0.457 27 D N 2.996 123.285 120.400 -0.185 0.000 2.373 27 D HA 0.326 4.967 4.640 0.002 0.000 0.227 27 D C 0.196 176.414 176.300 -0.138 0.000 1.091 27 D CA -0.042 53.898 54.000 -0.100 0.000 0.840 27 D CB 1.622 42.370 40.800 -0.086 0.000 1.060 27 D HN 0.781 nan 8.370 nan 0.000 0.502 28 T N -0.582 113.946 114.554 -0.043 0.000 2.884 28 T HA 0.238 4.589 4.350 0.002 0.000 0.277 28 T C 1.748 176.347 174.700 -0.169 0.000 0.976 28 T CA -0.672 61.402 62.100 -0.043 0.000 0.956 28 T CB 0.974 69.993 68.868 0.251 0.000 1.113 28 T HN 0.040 nan 8.240 nan 0.000 0.554 29 V N 1.158 120.916 119.914 -0.259 0.000 2.287 29 V HA -0.173 3.948 4.120 0.002 0.000 0.248 29 V C 2.587 178.429 176.094 -0.420 0.000 1.053 29 V CA 1.823 63.905 62.300 -0.363 0.000 1.027 29 V CB -1.157 30.367 31.823 -0.498 0.000 0.646 29 V HN 0.864 nan 8.190 nan 0.000 0.447 30 H N -0.083 118.783 119.070 -0.339 0.000 2.547 30 H HA 0.395 4.952 4.556 0.002 0.000 0.272 30 H C 1.003 175.510 175.328 -1.368 0.000 0.989 30 H CA 0.979 56.605 56.048 -0.703 0.000 1.214 30 H CB 0.255 29.625 29.762 -0.653 0.000 1.389 30 H HN 0.556 nan 8.280 nan 0.000 0.577 31 G N -0.078 108.139 108.800 -0.971 0.000 2.356 31 G HA2 0.057 4.018 3.960 0.002 0.000 0.300 31 G HA3 0.057 4.018 3.960 0.002 0.000 0.300 31 G C -1.377 173.478 174.900 -0.074 0.000 1.331 31 G CA -1.113 43.447 45.100 -0.901 0.000 0.905 31 G HN 0.019 nan 8.290 nan 0.000 0.587 32 K N -0.531 120.018 120.400 0.249 0.000 2.218 32 K HA 0.599 4.920 4.320 0.002 0.000 0.276 32 K C -0.408 176.524 176.600 0.553 0.000 1.022 32 K CA -0.477 56.014 56.287 0.340 0.000 0.946 32 K CB 1.893 34.530 32.500 0.228 0.000 1.000 32 K HN 0.311 nan 8.250 nan 0.000 0.468 33 V N 3.969 124.103 119.914 0.367 0.000 2.540 33 V HA 0.265 4.386 4.120 0.002 0.000 0.302 33 V C -0.773 175.511 176.094 0.318 0.000 1.035 33 V CA -0.996 61.511 62.300 0.343 0.000 0.873 33 V CB 1.776 33.819 31.823 0.368 0.000 0.992 33 V HN 0.579 nan 8.190 nan 0.000 0.428 34 L N 4.690 126.081 121.223 0.280 0.000 2.287 34 L HA 0.824 5.165 4.340 0.002 0.000 0.287 34 L C 0.325 177.303 176.870 0.180 0.000 1.022 34 L CA 0.442 55.413 54.840 0.217 0.000 0.814 34 L CB 0.895 43.016 42.059 0.103 0.000 1.217 34 L HN 0.781 nan 8.230 nan 0.000 0.420 35 G N 5.211 114.029 108.800 0.031 0.000 3.008 35 G HA2 0.595 4.556 3.960 0.002 0.000 0.181 35 G HA3 0.595 4.556 3.960 0.002 0.000 0.181 35 G C -1.138 173.482 174.900 -0.466 0.000 1.309 35 G CA -0.492 44.318 45.100 -0.484 0.000 1.009 35 G HN 0.692 nan 8.290 nan 0.000 0.584 36 K N -1.326 118.723 120.400 -0.585 0.000 2.508 36 K HA 0.597 4.918 4.320 0.002 0.000 0.260 36 K C -1.818 174.552 176.600 -0.384 0.000 0.949 36 K CA -0.841 55.218 56.287 -0.379 0.000 0.834 36 K CB 2.050 34.425 32.500 -0.208 0.000 1.365 36 K HN 0.304 nan 8.250 nan 0.000 0.437 37 F N 1.146 121.036 119.950 -0.100 0.000 2.404 37 F HA 0.469 4.997 4.527 0.002 0.000 0.339 37 F C -0.362 175.423 175.800 -0.026 0.000 1.105 37 F CA -0.832 57.135 58.000 -0.054 0.000 1.087 37 F CB 2.129 41.118 39.000 -0.018 0.000 1.143 37 F HN 0.103 nan 8.300 nan 0.000 0.491 38 V N 2.384 122.445 119.914 0.245 0.000 2.686 38 V HA 0.332 4.454 4.120 0.002 0.000 0.306 38 V C -0.668 175.506 176.094 0.132 0.000 1.065 38 V CA -0.775 61.613 62.300 0.147 0.000 0.894 38 V CB 2.029 33.923 31.823 0.117 0.000 1.004 38 V HN 0.715 nan 8.190 nan 0.000 0.424 39 S N 3.763 119.522 115.700 0.099 0.000 2.475 39 S HA 0.736 5.208 4.470 0.002 0.000 0.298 39 S C -0.606 174.053 174.600 0.098 0.000 1.119 39 S CA -0.371 57.882 58.200 0.089 0.000 1.085 39 S CB 1.488 64.730 63.200 0.071 0.000 1.028 39 S HN 0.565 nan 8.310 nan 0.000 0.489 40 L N 2.631 123.918 121.223 0.107 0.000 2.360 40 L HA 0.560 4.901 4.340 0.002 0.000 0.271 40 L C 0.057 177.081 176.870 0.256 0.000 1.057 40 L CA -0.554 54.364 54.840 0.130 0.000 0.803 40 L CB 1.032 43.075 42.059 -0.027 0.000 1.207 40 L HN 0.540 nan 8.230 nan 0.000 0.445 41 E N 2.711 123.062 120.200 0.251 0.000 2.614 41 E HA 0.347 4.698 4.350 0.002 0.000 0.245 41 E C 0.811 177.564 176.600 0.255 0.000 1.039 41 E CA 1.214 57.751 56.400 0.228 0.000 0.948 41 E CB -0.409 29.417 29.700 0.209 0.000 0.937 41 E HN 0.809 nan 8.360 nan 0.000 0.498 42 G N 3.750 112.618 108.800 0.113 0.000 2.131 42 G HA2 -0.247 3.714 3.960 0.002 0.000 0.223 42 G HA3 -0.247 3.714 3.960 0.002 0.000 0.223 42 G C -0.273 174.413 174.900 -0.358 0.000 0.990 42 G CA -0.055 44.983 45.100 -0.102 0.000 0.671 42 G HN 0.360 nan 8.290 nan 0.000 0.521 43 F N -0.052 119.872 119.950 -0.043 0.000 2.507 43 F HA 0.709 5.237 4.527 0.001 0.000 0.328 43 F C 1.170 176.947 175.800 -0.039 0.000 1.136 43 F CA -0.144 57.821 58.000 -0.059 0.000 0.930 43 F CB 1.644 40.596 39.000 -0.079 0.000 1.166 43 F HN 0.105 nan 8.300 nan 0.000 0.436 44 A N 1.955 124.818 122.820 0.072 0.000 1.825 44 A HA -0.138 4.183 4.320 0.002 0.000 0.214 44 A C 1.130 178.738 177.584 0.038 0.000 1.206 44 A CA 0.907 52.963 52.037 0.032 0.000 0.609 44 A CB -0.631 18.368 19.000 -0.002 0.000 0.851 44 A HN 0.657 nan 8.150 nan 0.000 0.445 45 Q N 1.762 121.595 119.800 0.056 0.000 2.256 45 Q HA 0.154 4.495 4.340 0.002 0.000 0.281 45 Q C -2.268 173.755 176.000 0.038 0.000 1.162 45 Q CA -1.838 53.983 55.803 0.029 0.000 0.943 45 Q CB 0.091 28.864 28.738 0.059 0.000 1.195 45 Q HN 0.414 nan 8.270 nan 0.000 0.403 46 P HA -0.001 nan 4.420 nan 0.000 0.272 46 P C -0.865 176.519 177.300 0.139 0.000 1.223 46 P CA -0.203 62.901 63.100 0.006 0.000 0.784 46 P CB 0.822 32.427 31.700 -0.158 0.000 0.923 47 V N 1.695 121.730 119.914 0.201 0.000 2.509 47 V HA 0.410 4.531 4.120 0.002 0.000 0.284 47 V C 0.779 177.067 176.094 0.323 0.000 1.047 47 V CA -0.648 61.797 62.300 0.243 0.000 0.952 47 V CB 0.911 32.835 31.823 0.167 0.000 0.988 47 V HN 0.731 nan 8.190 nan 0.000 0.469 48 A N 6.744 129.739 122.820 0.292 0.000 2.309 48 A HA 0.724 5.045 4.320 0.002 0.000 0.290 48 A C -0.391 177.093 177.584 -0.167 0.000 1.206 48 A CA -0.249 51.774 52.037 -0.024 0.000 0.850 48 A CB -0.141 18.908 19.000 0.082 0.000 1.118 48 A HN 0.766 nan 8.150 nan 0.000 0.523 49 I N 2.459 122.746 120.570 -0.471 0.000 2.406 49 I HA 0.413 4.584 4.170 0.002 0.000 0.290 49 I C -1.256 174.375 176.117 -0.810 0.000 0.999 49 I CA -0.287 60.724 61.300 -0.481 0.000 1.124 49 I CB 1.563 39.407 38.000 -0.260 0.000 1.289 49 I HN 0.541 nan 8.210 nan 0.000 0.441 50 F N 6.479 126.285 119.950 -0.240 0.000 2.477 50 F HA 0.528 5.056 4.527 0.001 0.000 0.335 50 F C -0.325 175.327 175.800 -0.246 0.000 1.130 50 F CA -0.589 57.312 58.000 -0.165 0.000 0.948 50 F CB 1.314 40.301 39.000 -0.021 0.000 1.154 50 F HN 0.115 nan 8.300 nan 0.000 0.439 51 L N 2.903 124.056 121.223 -0.117 0.000 2.296 51 L HA 0.680 5.021 4.340 0.002 0.000 0.286 51 L C 0.642 177.449 176.870 -0.106 0.000 1.023 51 L CA -0.915 53.822 54.840 -0.172 0.000 0.812 51 L CB 1.528 43.357 42.059 -0.382 0.000 1.223 51 L HN 0.911 nan 8.230 nan 0.000 0.421 52 G N 3.932 112.703 108.800 -0.048 0.000 2.368 52 G HA2 -0.234 3.727 3.960 0.002 0.000 0.290 52 G HA3 -0.234 3.727 3.960 0.002 0.000 0.290 52 G C -0.350 174.617 174.900 0.112 0.000 1.098 52 G CA -0.460 44.618 45.100 -0.037 0.000 1.073 52 G HN 0.510 nan 8.290 nan 0.000 0.511 53 I N 2.346 122.971 120.570 0.091 0.000 2.312 53 I HA 0.243 4.415 4.170 0.002 0.000 0.291 53 I C -1.435 174.661 176.117 -0.035 0.000 1.031 53 I CA -2.336 58.968 61.300 0.008 0.000 1.293 53 I CB 1.440 39.375 38.000 -0.109 0.000 1.403 53 I HN 0.050 nan 8.210 nan 0.000 0.484 54 P HA -0.017 nan 4.420 nan 0.000 0.271 54 P C -0.233 176.894 177.300 -0.289 0.000 1.220 54 P CA 0.117 62.978 63.100 -0.399 0.000 0.768 54 P CB 0.427 31.928 31.700 -0.332 0.000 0.848 55 F N 1.447 121.150 119.950 -0.411 0.000 2.688 55 F HA 0.751 5.279 4.527 0.002 0.000 0.310 55 F C -0.125 175.627 175.800 -0.079 0.000 1.098 55 F CA -1.013 56.787 58.000 -0.334 0.000 1.228 55 F CB 0.209 38.936 39.000 -0.455 0.000 1.042 55 F HN 0.410 nan 8.300 nan 0.000 0.557 56 A N 0.644 123.131 122.820 -0.556 0.000 2.597 56 A HA 0.433 4.754 4.320 0.002 0.000 0.292 56 A C -1.291 176.068 177.584 -0.374 0.000 1.057 56 A CA -1.115 50.689 52.037 -0.388 0.000 0.674 56 A CB 0.796 19.497 19.000 -0.499 0.000 1.278 56 A HN 0.216 nan 8.150 nan 0.000 0.416 57 K N 1.189 121.455 120.400 -0.223 0.000 2.412 57 K HA 0.335 4.656 4.320 0.002 0.000 0.281 57 K C -2.333 174.135 176.600 -0.221 0.000 1.027 57 K CA -1.286 54.888 56.287 -0.189 0.000 0.989 57 K CB 0.212 32.643 32.500 -0.116 0.000 0.935 57 K HN 0.325 nan 8.250 nan 0.000 0.475 58 P HA -0.055 nan 4.420 nan 0.000 0.256 58 P C -2.358 174.847 177.300 -0.159 0.000 1.173 58 P CA -0.686 62.299 63.100 -0.192 0.000 0.768 58 P CB 0.159 31.781 31.700 -0.130 0.000 0.758 59 P HA 0.016 nan 4.420 nan 0.000 0.232 59 P C -0.509 176.698 177.300 -0.154 0.000 1.738 59 P CA 0.487 63.492 63.100 -0.159 0.000 0.948 59 P CB -0.004 31.603 31.700 -0.155 0.000 1.943 60 L N -0.282 120.862 121.223 -0.131 0.000 2.375 60 L HA 0.530 4.871 4.340 0.002 0.000 0.268 60 L C 1.690 178.490 176.870 -0.116 0.000 1.058 60 L CA -0.100 54.672 54.840 -0.114 0.000 0.803 60 L CB 0.489 42.494 42.059 -0.089 0.000 1.212 60 L HN 0.287 nan 8.230 nan 0.000 0.451 61 G N 1.864 110.599 108.800 -0.109 0.000 2.622 61 G HA2 -0.292 3.669 3.960 0.002 0.000 0.307 61 G HA3 -0.292 3.669 3.960 0.002 0.000 0.307 61 G C -1.300 173.523 174.900 -0.129 0.000 1.226 61 G CA 0.296 45.333 45.100 -0.104 0.000 0.997 61 G HN 0.622 nan 8.290 nan 0.000 0.551 62 P HA 0.012 nan 4.420 nan 0.000 0.225 62 P C 2.046 179.276 177.300 -0.116 0.000 1.148 62 P CA 1.457 64.507 63.100 -0.083 0.000 0.779 62 P CB -0.113 31.562 31.700 -0.043 0.000 0.780 63 L N -1.092 120.048 121.223 -0.138 0.000 2.465 63 L HA 0.034 4.375 4.340 0.002 0.000 0.224 63 L C 1.854 178.564 176.870 -0.266 0.000 1.145 63 L CA 0.066 54.807 54.840 -0.165 0.000 0.834 63 L CB -0.548 41.429 42.059 -0.136 0.000 0.944 63 L HN -0.047 nan 8.230 nan 0.000 0.451 64 R N 0.678 120.977 120.500 -0.335 0.000 2.522 64 R HA -0.054 4.287 4.340 0.002 0.000 0.284 64 R C -0.225 175.653 176.300 -0.703 0.000 1.032 64 R CA -0.023 55.719 56.100 -0.596 0.000 1.049 64 R CB 0.167 30.023 30.300 -0.740 0.000 0.956 64 R HN 0.069 nan 8.270 nan 0.000 0.422 65 F N -0.083 119.496 119.950 -0.619 0.000 3.043 65 F HA -0.263 4.265 4.527 0.002 0.000 0.290 65 F C 0.115 174.912 175.800 -1.673 0.000 0.844 65 F CA 1.355 58.622 58.000 -1.220 0.000 1.184 65 F CB -2.634 36.121 39.000 -0.408 0.000 1.246 65 F HN 0.648 nan 8.300 nan 0.000 0.536 66 T N -3.365 110.507 114.554 -1.137 0.000 2.896 66 T HA 0.782 5.133 4.350 0.002 0.000 0.297 66 T C -2.983 171.545 174.700 -0.287 0.000 1.108 66 T CA -2.410 59.282 62.100 -0.680 0.000 1.004 66 T CB 3.389 72.102 68.868 -0.258 0.000 1.159 66 T HN -0.242 nan 8.240 nan 0.000 0.499 67 P HA 0.208 nan 4.420 nan 0.000 0.266 67 P C -2.356 175.002 177.300 0.098 0.000 1.193 67 P CA -0.756 62.480 63.100 0.226 0.000 0.770 67 P CB -0.239 31.597 31.700 0.225 0.000 0.836 68 P HA 0.072 nan 4.420 nan 0.000 0.271 68 P C -0.799 176.535 177.300 0.057 0.000 1.216 68 P CA 0.192 63.328 63.100 0.060 0.000 0.771 68 P CB 0.809 32.577 31.700 0.114 0.000 0.864 69 Q N 3.097 122.902 119.800 0.007 0.000 2.248 69 Q HA 0.447 4.789 4.340 0.002 0.000 0.263 69 Q C -2.274 173.738 176.000 0.021 0.000 1.007 69 Q CA -2.261 53.555 55.803 0.022 0.000 0.877 69 Q CB 0.701 29.438 28.738 -0.002 0.000 1.315 69 Q HN 0.358 nan 8.270 nan 0.000 0.454 70 P HA -0.083 nan 4.420 nan 0.000 0.265 70 P C -1.224 176.059 177.300 -0.028 0.000 1.187 70 P CA 0.307 63.462 63.100 0.092 0.000 0.766 70 P CB 0.423 32.201 31.700 0.129 0.000 0.820 71 A N 2.981 125.734 122.820 -0.111 0.000 2.407 71 A HA 0.171 4.492 4.320 0.002 0.000 0.248 71 A C 0.370 177.726 177.584 -0.379 0.000 1.082 71 A CA -0.333 51.558 52.037 -0.243 0.000 0.785 71 A CB -0.011 18.877 19.000 -0.186 0.000 1.020 71 A HN 0.447 nan 8.150 nan 0.000 0.489 72 E N 2.330 122.429 120.200 -0.167 0.000 2.338 72 E HA 0.253 4.604 4.350 0.002 0.000 0.272 72 E C -2.182 174.387 176.600 -0.051 0.000 1.029 72 E CA -1.548 54.795 56.400 -0.094 0.000 0.872 72 E CB 0.283 29.976 29.700 -0.012 0.000 1.015 72 E HN 0.472 nan 8.360 nan 0.000 0.417 73 P HA 0.104 nan 4.420 nan 0.000 0.275 73 P C -0.777 176.552 177.300 0.047 0.000 1.228 73 P CA -0.333 62.707 63.100 -0.099 0.000 0.786 73 P CB 0.276 31.926 31.700 -0.083 0.000 0.927 74 W N 0.933 122.253 121.300 0.032 0.000 2.570 74 W HA 0.576 5.237 4.660 0.001 0.000 0.337 74 W C 0.714 177.203 176.519 -0.050 0.000 1.067 74 W CA -0.713 56.636 57.345 0.006 0.000 1.229 74 W CB -0.202 29.287 29.460 0.049 0.000 1.355 74 W HN 0.147 nan 8.180 nan 0.000 0.555 75 S N 0.881 116.616 115.700 0.058 0.000 2.406 75 S HA 0.027 4.498 4.470 0.002 0.000 0.228 75 S C 0.460 174.768 174.600 -0.487 0.000 1.020 75 S CA 0.863 58.865 58.200 -0.330 0.000 0.965 75 S CB -0.287 62.559 63.200 -0.589 0.000 0.798 75 S HN 0.496 nan 8.310 nan 0.000 0.488 76 F N -0.466 119.624 119.950 0.235 0.000 2.853 76 F HA 0.459 4.987 4.527 0.001 0.000 0.155 76 F C -0.160 175.805 175.800 0.274 0.000 1.549 76 F CA -0.952 57.161 58.000 0.189 0.000 1.037 76 F CB 0.048 39.124 39.000 0.127 0.000 1.935 76 F HN -0.330 nan 8.300 nan 0.000 0.257 77 V N 1.367 121.555 119.914 0.457 0.000 2.370 77 V HA 0.287 4.408 4.120 0.002 0.000 0.283 77 V C -0.454 175.776 176.094 0.226 0.000 1.023 77 V CA -0.994 61.503 62.300 0.328 0.000 0.857 77 V CB 1.126 33.076 31.823 0.213 0.000 0.985 77 V HN 0.340 nan 8.190 nan 0.000 0.443 78 K N 3.897 124.392 120.400 0.158 0.000 2.248 78 K HA 0.314 4.635 4.320 0.002 0.000 0.281 78 K C -0.149 176.424 176.600 -0.044 0.000 1.054 78 K CA -0.551 55.661 56.287 -0.124 0.000 0.903 78 K CB 0.440 32.516 32.500 -0.707 0.000 1.077 78 K HN 0.613 nan 8.250 nan 0.000 0.474 79 N N 2.800 121.468 118.700 -0.054 0.000 2.400 79 N HA 0.063 4.804 4.740 0.002 0.000 0.267 79 N C -0.673 174.802 175.510 -0.059 0.000 1.208 79 N CA 0.091 53.120 53.050 -0.035 0.000 0.951 79 N CB 1.242 39.700 38.487 -0.049 0.000 1.227 79 N HN 0.559 nan 8.380 nan 0.000 0.488 80 A N 1.837 124.658 122.820 0.002 0.000 3.202 80 A HA 0.182 4.503 4.320 0.002 0.000 0.258 80 A C 1.048 178.583 177.584 -0.081 0.000 1.572 80 A CA -0.449 51.586 52.037 -0.003 0.000 1.241 80 A CB -0.680 18.418 19.000 0.164 0.000 1.127 80 A HN 0.577 nan 8.150 nan 0.000 0.648 81 T N -3.517 110.957 114.554 -0.133 0.000 3.040 81 T HA 0.305 4.656 4.350 0.002 0.000 0.266 81 T C 0.392 174.948 174.700 -0.241 0.000 1.005 81 T CA 0.122 62.110 62.100 -0.188 0.000 0.906 81 T CB 0.089 68.873 68.868 -0.140 0.000 1.082 81 T HN 0.212 nan 8.240 nan 0.000 0.531 82 S N 0.854 116.411 115.700 -0.237 0.000 2.513 82 S HA 0.611 5.082 4.470 0.002 0.000 0.299 82 S C -1.245 173.198 174.600 -0.261 0.000 1.087 82 S CA -0.779 57.279 58.200 -0.237 0.000 1.012 82 S CB 0.817 63.928 63.200 -0.147 0.000 1.044 82 S HN 0.290 nan 8.310 nan 0.000 0.485 83 Y N 3.641 123.880 120.300 -0.102 0.000 2.620 83 Y HA 0.170 4.722 4.550 0.002 0.000 0.330 83 Y C -1.385 174.411 175.900 -0.173 0.000 1.186 83 Y CA -1.011 57.026 58.100 -0.107 0.000 1.467 83 Y CB -0.107 38.309 38.460 -0.073 0.000 1.262 83 Y HN 0.419 nan 8.280 nan 0.000 0.550 84 P HA 0.221 nan 4.420 nan 0.000 0.276 84 P C -2.735 174.472 177.300 -0.155 0.000 1.261 84 P CA -1.750 61.178 63.100 -0.286 0.000 0.800 84 P CB 0.580 32.036 31.700 -0.406 0.000 1.066 85 P HA 0.262 nan 4.420 nan 0.000 0.278 85 P C -0.141 177.115 177.300 -0.075 0.000 1.238 85 P CA -0.200 62.830 63.100 -0.118 0.000 0.794 85 P CB 0.267 31.891 31.700 -0.125 0.000 0.955 86 M N 0.876 120.425 119.600 -0.085 0.000 2.274 86 M HA 0.410 4.891 4.480 0.002 0.000 0.344 86 M C -0.557 175.671 176.300 -0.120 0.000 1.161 86 M CA -0.391 54.858 55.300 -0.085 0.000 1.126 86 M CB 0.238 32.772 32.600 -0.111 0.000 1.522 86 M HN 0.133 nan 8.290 nan 0.000 0.461 87 c N 2.206 120.733 118.600 -0.123 0.000 2.641 87 c HA 0.081 4.652 4.570 0.002 0.000 0.412 87 c C 0.986 174.904 174.090 -0.287 0.000 1.312 87 c CA -0.168 56.038 56.329 -0.206 0.000 1.838 87 c CB -0.546 41.865 42.510 -0.164 0.000 2.682 87 c HN 0.880 nan 8.230 nan 0.000 0.627 88 T N 4.389 118.625 114.554 -0.530 0.000 2.891 88 T HA 0.280 4.631 4.350 0.002 0.000 0.296 88 T C -0.008 174.493 174.700 -0.332 0.000 1.025 88 T CA 0.425 62.155 62.100 -0.617 0.000 1.149 88 T CB -0.150 67.895 68.868 -1.372 0.000 1.007 88 T HN 0.887 nan 8.240 nan 0.000 0.528 89 Q N 0.764 120.502 119.800 -0.103 0.000 2.804 89 Q HA 0.329 4.670 4.340 0.002 0.000 0.302 89 Q C -1.668 174.376 176.000 0.074 0.000 0.885 89 Q CA -1.177 54.664 55.803 0.063 0.000 0.759 89 Q CB 0.822 29.575 28.738 0.023 0.000 1.465 89 Q HN 0.366 nan 8.270 nan 0.000 0.432 90 D N 2.378 122.843 120.400 0.108 0.000 2.368 90 D HA 0.043 4.684 4.640 0.002 0.000 0.268 90 D C -1.201 175.118 176.300 0.030 0.000 1.298 90 D CA -1.489 52.560 54.000 0.082 0.000 0.938 90 D CB 1.010 41.864 40.800 0.090 0.000 1.101 90 D HN 0.309 nan 8.370 nan 0.000 0.509 91 P HA -0.217 nan 4.420 nan 0.000 0.216 91 P C 0.923 178.213 177.300 -0.017 0.000 1.150 91 P CA 1.379 64.472 63.100 -0.012 0.000 0.843 91 P CB 0.438 32.130 31.700 -0.013 0.000 0.787 92 K N 0.025 120.421 120.400 -0.007 0.000 1.984 92 K HA -0.011 4.310 4.320 0.002 0.000 0.209 92 K C 2.521 179.108 176.600 -0.021 0.000 1.046 92 K CA 1.397 57.676 56.287 -0.013 0.000 0.934 92 K CB -0.732 31.765 32.500 -0.005 0.000 0.717 92 K HN 0.005 nan 8.250 nan 0.000 0.438 93 A N 1.360 124.173 122.820 -0.012 0.000 1.902 93 A HA -0.108 4.213 4.320 0.002 0.000 0.217 93 A C 2.437 179.997 177.584 -0.040 0.000 1.181 93 A CA 2.000 54.024 52.037 -0.022 0.000 0.623 93 A CB -1.331 17.673 19.000 0.005 0.000 0.818 93 A HN 0.448 nan 8.150 nan 0.000 0.443 94 G N -0.811 107.970 108.800 -0.032 0.000 2.418 94 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 94 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 94 G C 1.641 176.493 174.900 -0.080 0.000 1.158 94 G CA 1.190 46.258 45.100 -0.054 0.000 0.771 94 G HN 0.669 nan 8.290 nan 0.000 0.545 95 Q N -0.543 119.215 119.800 -0.070 0.000 2.049 95 Q HA -0.021 4.320 4.340 0.002 0.000 0.198 95 Q C 2.417 178.368 176.000 -0.082 0.000 0.971 95 Q CA 1.085 56.841 55.803 -0.078 0.000 0.833 95 Q CB -0.299 28.402 28.738 -0.061 0.000 0.896 95 Q HN 0.324 nan 8.270 nan 0.000 0.434 96 L N 0.719 121.898 121.223 -0.072 0.000 2.013 96 L HA -0.188 4.154 4.340 0.002 0.000 0.212 96 L C 2.160 178.953 176.870 -0.128 0.000 1.073 96 L CA 1.707 56.501 54.840 -0.077 0.000 0.753 96 L CB -0.897 41.121 42.059 -0.069 0.000 0.890 96 L HN 0.457 nan 8.230 nan 0.000 0.432 97 L N -1.242 119.881 121.223 -0.167 0.000 2.131 97 L HA -0.151 4.190 4.340 0.002 0.000 0.210 97 L C 2.657 179.372 176.870 -0.259 0.000 1.092 97 L CA 1.959 56.625 54.840 -0.290 0.000 0.759 97 L CB -0.755 41.165 42.059 -0.233 0.000 0.903 97 L HN 0.454 nan 8.230 nan 0.000 0.435 98 S N -0.981 114.621 115.700 -0.163 0.000 2.383 98 S HA -0.157 4.314 4.470 0.002 0.000 0.227 98 S C 1.826 176.344 174.600 -0.136 0.000 1.026 98 S CA 1.329 59.432 58.200 -0.161 0.000 0.981 98 S CB -0.178 62.925 63.200 -0.161 0.000 0.818 98 S HN 0.636 nan 8.310 nan 0.000 0.472 99 E N 0.608 120.751 120.200 -0.095 0.000 2.072 99 E HA -0.020 4.331 4.350 0.002 0.000 0.190 99 E C 2.061 178.677 176.600 0.026 0.000 0.982 99 E CA 1.018 57.394 56.400 -0.040 0.000 0.803 99 E CB -0.227 29.460 29.700 -0.020 0.000 0.755 99 E HN 0.459 nan 8.360 nan 0.000 0.453 100 L N -0.089 121.136 121.223 0.003 0.000 2.201 100 L HA -0.119 4.222 4.340 0.002 0.000 0.212 100 L C 1.760 178.829 176.870 0.331 0.000 1.105 100 L CA 0.673 55.578 54.840 0.107 0.000 0.775 100 L CB -0.027 41.992 42.059 -0.067 0.000 0.913 100 L HN 0.125 nan 8.230 nan 0.000 0.440 101 F N -1.379 118.561 119.950 -0.016 0.000 2.717 101 F HA 0.148 4.676 4.527 0.002 0.000 0.297 101 F C 1.597 177.110 175.800 -0.478 0.000 1.113 101 F CA -0.536 57.339 58.000 -0.209 0.000 1.319 101 F CB -0.638 38.242 39.000 -0.200 0.000 1.097 101 F HN -0.202 nan 8.300 nan 0.000 0.595 102 T N 2.200 116.637 114.554 -0.195 0.000 2.946 102 T HA -0.042 4.309 4.350 0.002 0.000 0.311 102 T C 1.281 175.808 174.700 -0.288 0.000 1.063 102 T CA 0.141 62.031 62.100 -0.351 0.000 1.139 102 T CB 0.300 69.019 68.868 -0.248 0.000 0.994 102 T HN 0.370 nan 8.240 nan 0.000 0.547 103 N N 3.841 122.314 118.700 -0.379 0.000 2.236 103 N HA 0.023 4.764 4.740 0.002 0.000 0.196 103 N C 0.333 175.720 175.510 -0.206 0.000 1.114 103 N CA -0.354 52.514 53.050 -0.302 0.000 0.859 103 N CB 0.085 38.375 38.487 -0.329 0.000 0.982 103 N HN 0.707 nan 8.380 nan 0.000 0.493 104 R N 0.834 121.229 120.500 -0.175 0.000 2.500 104 R HA 0.360 4.701 4.340 0.002 0.000 0.277 104 R C 0.945 177.205 176.300 -0.067 0.000 1.026 104 R CA -0.775 55.263 56.100 -0.103 0.000 1.058 104 R CB 1.194 31.438 30.300 -0.093 0.000 1.078 104 R HN -0.103 nan 8.270 nan 0.000 0.509 105 K N 1.067 121.452 120.400 -0.025 0.000 1.991 105 K HA -0.215 4.106 4.320 0.002 0.000 0.212 105 K C -0.076 176.523 176.600 -0.001 0.000 1.049 105 K CA 1.713 58.003 56.287 0.005 0.000 0.932 105 K CB -0.403 32.113 32.500 0.027 0.000 0.717 105 K HN 0.794 nan 8.250 nan 0.000 0.441 106 E N 1.925 122.118 120.200 -0.011 0.000 2.146 106 E HA 0.108 4.459 4.350 0.002 0.000 0.282 106 E C -1.001 175.567 176.600 -0.054 0.000 0.989 106 E CA -0.733 55.655 56.400 -0.019 0.000 0.799 106 E CB 0.871 30.566 29.700 -0.008 0.000 1.088 106 E HN 0.185 nan 8.360 nan 0.000 0.397 107 N N 4.467 123.131 118.700 -0.060 0.000 2.475 107 N HA 0.014 4.755 4.740 0.002 0.000 0.267 107 N C -0.419 175.019 175.510 -0.120 0.000 1.169 107 N CA -0.561 52.428 53.050 -0.102 0.000 0.947 107 N CB 0.503 38.939 38.487 -0.085 0.000 1.061 107 N HN 0.483 nan 8.380 nan 0.000 0.466 108 I N 5.940 126.395 120.570 -0.191 0.000 2.379 108 I HA 0.183 4.354 4.170 0.002 0.000 0.290 108 I C -1.675 174.325 176.117 -0.195 0.000 1.063 108 I CA -2.286 58.878 61.300 -0.225 0.000 1.351 108 I CB 0.305 38.024 38.000 -0.468 0.000 1.410 108 I HN 0.436 nan 8.210 nan 0.000 0.505 109 P HA 0.271 nan 4.420 nan 0.000 0.271 109 P C -0.682 176.553 177.300 -0.108 0.000 1.216 109 P CA -0.112 62.928 63.100 -0.100 0.000 0.771 109 P CB 1.385 33.046 31.700 -0.065 0.000 0.864 110 L N 1.982 123.141 121.223 -0.107 0.000 2.271 110 L HA 0.591 4.932 4.340 0.002 0.000 0.265 110 L C 0.514 177.336 176.870 -0.080 0.000 1.013 110 L CA -1.194 53.587 54.840 -0.099 0.000 0.820 110 L CB 1.257 43.246 42.059 -0.118 0.000 1.352 110 L HN 0.213 nan 8.230 nan 0.000 0.443 111 K N 0.479 120.831 120.400 -0.080 0.000 2.267 111 K HA 0.667 4.988 4.320 0.002 0.000 0.246 111 K C -1.236 175.306 176.600 -0.096 0.000 0.954 111 K CA -0.351 55.888 56.287 -0.079 0.000 0.824 111 K CB 1.649 34.104 32.500 -0.075 0.000 1.167 111 K HN 0.327 nan 8.250 nan 0.000 0.431 112 L N 1.059 122.221 121.223 -0.101 0.000 2.325 112 L HA 0.655 4.997 4.340 0.002 0.000 0.279 112 L C -0.111 176.669 176.870 -0.150 0.000 1.054 112 L CA -0.596 54.164 54.840 -0.134 0.000 0.804 112 L CB 1.765 43.745 42.059 -0.131 0.000 1.200 112 L HN 0.576 nan 8.230 nan 0.000 0.436 113 S N 0.361 115.942 115.700 -0.198 0.000 2.565 113 S HA 0.199 4.670 4.470 0.002 0.000 0.274 113 S C 0.067 174.501 174.600 -0.277 0.000 1.144 113 S CA -0.612 57.471 58.200 -0.196 0.000 0.849 113 S CB 1.548 64.673 63.200 -0.126 0.000 1.103 113 S HN 0.755 nan 8.310 nan 0.000 0.455 114 E N 0.843 120.871 120.200 -0.286 0.000 2.285 114 E HA -0.041 4.310 4.350 0.002 0.000 0.194 114 E C -0.330 176.149 176.600 -0.202 0.000 0.997 114 E CA 0.465 56.656 56.400 -0.349 0.000 0.845 114 E CB 0.052 29.591 29.700 -0.269 0.000 0.782 114 E HN 0.553 nan 8.360 nan 0.000 0.491 115 D N 0.486 120.814 120.400 -0.121 0.000 2.470 115 D HA -0.006 4.635 4.640 0.002 0.000 0.226 115 D C 0.099 176.459 176.300 0.101 0.000 1.196 115 D CA -0.238 53.744 54.000 -0.029 0.000 0.979 115 D CB -0.038 40.767 40.800 0.008 0.000 1.059 115 D HN 0.155 nan 8.370 nan 0.000 0.515 116 c N 2.313 120.946 118.600 0.055 0.000 3.911 116 c HA 0.349 4.920 4.570 0.002 0.000 0.318 116 c C 0.750 174.925 174.090 0.142 0.000 1.643 116 c CA -0.688 55.746 56.329 0.175 0.000 1.845 116 c CB -1.278 41.237 42.510 0.008 0.000 2.981 116 c HN 0.434 nan 8.230 nan 0.000 0.656 117 L N 2.526 123.598 121.223 -0.251 0.000 2.382 117 L HA 0.333 4.674 4.340 0.002 0.000 0.259 117 L C -0.721 175.608 176.870 -0.901 0.000 1.291 117 L CA 0.703 55.199 54.840 -0.572 0.000 1.176 117 L CB -0.883 40.628 42.059 -0.913 0.000 1.373 117 L HN 0.396 nan 8.230 nan 0.000 0.426 118 Y N 1.926 122.217 120.300 -0.015 0.000 2.634 118 Y HA 0.720 5.271 4.550 0.002 0.000 0.340 118 Y C -0.162 175.892 175.900 0.257 0.000 1.058 118 Y CA -1.322 56.818 58.100 0.066 0.000 1.081 118 Y CB 1.869 40.314 38.460 -0.025 0.000 1.295 118 Y HN 0.157 nan 8.280 nan 0.000 0.487 119 L N -0.264 121.117 121.223 0.263 0.000 2.434 119 L HA 0.714 5.055 4.340 0.002 0.000 0.260 119 L C -1.565 175.331 176.870 0.044 0.000 0.983 119 L CA -1.230 53.678 54.840 0.114 0.000 0.820 119 L CB 1.771 43.784 42.059 -0.076 0.000 1.361 119 L HN 0.405 nan 8.230 nan 0.000 0.410 120 N N 2.339 121.090 118.700 0.085 0.000 2.399 120 N HA 0.701 5.442 4.740 0.002 0.000 0.295 120 N C -1.100 174.392 175.510 -0.030 0.000 1.048 120 N CA -0.191 52.863 53.050 0.007 0.000 0.886 120 N CB 2.486 41.026 38.487 0.088 0.000 1.185 120 N HN 0.699 nan 8.380 nan 0.000 0.487 121 I N 2.005 122.478 120.570 -0.162 0.000 2.433 121 I HA 0.304 4.475 4.170 0.002 0.000 0.292 121 I C -1.022 174.989 176.117 -0.177 0.000 1.001 121 I CA -0.752 60.506 61.300 -0.070 0.000 1.119 121 I CB 1.143 39.053 38.000 -0.151 0.000 1.289 121 I HN 0.349 nan 8.210 nan 0.000 0.438 122 Y N 3.501 123.920 120.300 0.199 0.000 2.526 122 Y HA 0.318 4.869 4.550 0.002 0.000 0.328 122 Y C 0.308 176.329 175.900 0.201 0.000 0.995 122 Y CA -0.641 57.569 58.100 0.183 0.000 1.304 122 Y CB 1.884 40.434 38.460 0.150 0.000 1.096 122 Y HN 0.365 nan 8.280 nan 0.000 0.499 123 T N 5.103 119.869 114.554 0.353 0.000 2.770 123 T HA 0.299 4.650 4.350 0.002 0.000 0.283 123 T C -1.913 172.952 174.700 0.275 0.000 0.988 123 T CA -2.309 59.984 62.100 0.323 0.000 0.957 123 T CB 1.165 70.272 68.868 0.397 0.000 0.930 123 T HN 0.335 nan 8.240 nan 0.000 0.443 124 P HA 0.223 nan 4.420 nan 0.000 0.245 124 P C 0.403 177.802 177.300 0.164 0.000 1.206 124 P CA -0.083 63.111 63.100 0.158 0.000 0.781 124 P CB 0.076 31.832 31.700 0.093 0.000 0.994 125 A N 1.121 124.051 122.820 0.184 0.000 2.466 125 A HA 0.075 4.396 4.320 0.002 0.000 0.238 125 A C 0.028 177.721 177.584 0.181 0.000 1.074 125 A CA 0.051 52.185 52.037 0.162 0.000 0.774 125 A CB -0.496 18.601 19.000 0.161 0.000 1.015 125 A HN 0.009 nan 8.150 nan 0.000 0.498 126 D N 1.807 122.289 120.400 0.136 0.000 2.422 126 D HA 0.317 4.959 4.640 0.002 0.000 0.227 126 D C 0.965 177.346 176.300 0.135 0.000 1.190 126 D CA -0.156 53.924 54.000 0.133 0.000 0.905 126 D CB -0.161 40.687 40.800 0.080 0.000 1.034 126 D HN 0.411 nan 8.370 nan 0.000 0.507 127 L N 2.440 123.773 121.223 0.184 0.000 2.263 127 L HA -0.171 4.170 4.340 0.002 0.000 0.216 127 L C 2.381 179.308 176.870 0.094 0.000 1.111 127 L CA 1.475 56.399 54.840 0.140 0.000 0.773 127 L CB -0.891 41.272 42.059 0.174 0.000 0.906 127 L HN 0.534 nan 8.230 nan 0.000 0.439 128 T N -3.313 111.303 114.554 0.104 0.000 3.098 128 T HA -0.017 4.334 4.350 0.002 0.000 0.266 128 T C 0.691 175.419 174.700 0.046 0.000 1.145 128 T CA 0.518 62.661 62.100 0.071 0.000 1.092 128 T CB -0.038 68.871 68.868 0.069 0.000 0.908 128 T HN 0.294 nan 8.240 nan 0.000 0.526 129 K N 0.000 120.429 120.400 0.047 0.000 2.466 129 K HA 0.472 4.794 4.320 0.002 0.000 0.260 129 K C -0.997 175.621 176.600 0.030 0.000 1.011 129 K CA -1.156 55.151 56.287 0.033 0.000 0.871 129 K CB 1.506 34.026 32.500 0.033 0.000 1.404 129 K HN -0.172 nan 8.250 nan 0.000 0.450 130 K N 2.241 122.653 120.400 0.020 0.000 2.285 130 K HA 0.206 4.527 4.320 0.002 0.000 0.286 130 K C -1.259 175.356 176.600 0.025 0.000 1.072 130 K CA 0.126 56.423 56.287 0.015 0.000 0.913 130 K CB 0.125 32.627 32.500 0.004 0.000 1.067 130 K HN 0.585 nan 8.250 nan 0.000 0.479 131 N N 2.795 121.516 118.700 0.035 0.000 2.240 131 N HA 0.396 5.137 4.740 0.002 0.000 0.302 131 N C -1.230 174.307 175.510 0.045 0.000 1.106 131 N CA -0.846 52.231 53.050 0.045 0.000 0.778 131 N CB 1.497 40.024 38.487 0.067 0.000 1.431 131 N HN 0.312 nan 8.380 nan 0.000 0.479 132 R N 1.276 121.800 120.500 0.039 0.000 2.738 132 R HA 0.357 4.698 4.340 0.002 0.000 0.280 132 R C -1.013 175.310 176.300 0.038 0.000 1.456 132 R CA -0.354 55.767 56.100 0.034 0.000 1.612 132 R CB 0.016 30.323 30.300 0.011 0.000 1.286 132 R HN 0.478 nan 8.270 nan 0.000 0.660 133 L N 2.029 123.288 121.223 0.060 0.000 2.452 133 L HA 0.351 4.692 4.340 0.002 0.000 0.267 133 L C -1.576 175.330 176.870 0.059 0.000 1.188 133 L CA -1.762 53.114 54.840 0.060 0.000 0.821 133 L CB 0.207 42.315 42.059 0.082 0.000 1.102 133 L HN 0.101 nan 8.230 nan 0.000 0.470 134 P HA 0.055 nan 4.420 nan 0.000 0.269 134 P C -0.870 176.476 177.300 0.077 0.000 1.209 134 P CA -0.128 62.997 63.100 0.041 0.000 0.776 134 P CB 1.047 32.755 31.700 0.013 0.000 0.876 135 V N 4.666 124.639 119.914 0.099 0.000 2.435 135 V HA 0.358 4.479 4.120 0.002 0.000 0.290 135 V C 0.641 176.830 176.094 0.158 0.000 1.030 135 V CA -0.347 62.038 62.300 0.142 0.000 0.881 135 V CB 1.104 33.023 31.823 0.160 0.000 0.983 135 V HN 0.492 nan 8.190 nan 0.000 0.445 136 M N 4.956 124.676 119.600 0.200 0.000 2.043 136 M HA 0.445 4.927 4.480 0.002 0.000 0.322 136 M C -1.059 175.564 176.300 0.539 0.000 0.962 136 M CA -0.545 54.917 55.300 0.271 0.000 0.927 136 M CB 1.795 34.442 32.600 0.079 0.000 1.466 136 M HN 0.365 nan 8.290 nan 0.000 0.412 137 V N 3.676 123.899 119.914 0.515 0.000 2.364 137 V HA 0.259 4.380 4.120 0.002 0.000 0.272 137 V C -0.475 175.863 176.094 0.408 0.000 1.036 137 V CA -0.512 62.031 62.300 0.405 0.000 0.880 137 V CB 0.949 32.896 31.823 0.207 0.000 0.991 137 V HN 0.826 nan 8.190 nan 0.000 0.460 138 W N 7.036 128.345 121.300 0.016 0.000 2.390 138 W HA 0.612 5.273 4.660 0.002 0.000 0.312 138 W C -1.220 175.138 176.519 -0.269 0.000 1.123 138 W CA -0.895 56.187 57.345 -0.439 0.000 1.202 138 W CB 1.295 30.520 29.460 -0.392 0.000 1.251 138 W HN 0.427 nan 8.180 nan 0.000 0.511 139 I N 7.150 126.991 120.570 -1.215 0.000 2.390 139 I HA 0.030 4.201 4.170 0.002 0.000 0.283 139 I C 0.290 175.691 176.117 -1.193 0.000 1.016 139 I CA -0.893 59.862 61.300 -0.910 0.000 1.151 139 I CB 0.824 38.438 38.000 -0.643 0.000 1.293 139 I HN 0.454 nan 8.210 nan 0.000 0.458 140 H N 4.278 122.967 119.070 -0.635 0.000 2.852 140 H HA 0.482 5.039 4.556 0.002 0.000 0.362 140 H C 0.393 175.712 175.328 -0.015 0.000 1.122 140 H CA -0.304 55.565 56.048 -0.299 0.000 1.419 140 H CB 0.447 30.302 29.762 0.156 0.000 1.401 140 H HN 0.562 nan 8.280 nan 0.000 0.609 141 G N -1.110 107.901 108.800 0.352 0.000 2.642 141 G HA2 0.501 4.462 3.960 0.002 0.000 0.291 141 G HA3 0.501 4.462 3.960 0.002 0.000 0.291 141 G C 0.299 175.500 174.900 0.502 0.000 1.345 141 G CA -1.044 44.277 45.100 0.368 0.000 1.043 141 G HN 1.492 nan 8.290 nan 0.000 0.528 142 G N -2.698 106.330 108.800 0.380 0.000 2.321 142 G HA2 0.413 4.374 3.960 0.002 0.000 0.219 142 G HA3 0.413 4.374 3.960 0.002 0.000 0.219 142 G C 1.004 176.024 174.900 0.200 0.000 1.057 142 G CA 0.693 45.962 45.100 0.282 0.000 0.849 142 G HN 2.293 nan 8.290 nan 0.000 0.520 143 G N 0.021 108.930 108.800 0.182 0.000 2.233 143 G HA2 -0.203 3.758 3.960 0.002 0.000 0.270 143 G HA3 -0.203 3.758 3.960 0.002 0.000 0.270 143 G C 1.204 176.115 174.900 0.019 0.000 1.011 143 G CA 0.810 45.963 45.100 0.088 0.000 0.762 143 G HN 1.785 nan 8.290 nan 0.000 0.511 144 L N -3.603 117.677 121.223 0.095 0.000 4.625 144 L HA -0.289 4.052 4.340 0.002 0.000 0.428 144 L C 2.016 178.971 176.870 0.141 0.000 1.129 144 L CA 1.656 56.554 54.840 0.097 0.000 0.978 144 L CB -1.409 40.407 42.059 -0.405 0.000 2.043 144 L HN 0.446 nan 8.230 nan 0.000 0.847 145 M N -1.413 118.255 119.600 0.113 0.000 2.638 145 M HA 0.312 4.793 4.480 0.002 0.000 0.256 145 M C 0.817 177.194 176.300 0.129 0.000 1.282 145 M CA 1.205 56.575 55.300 0.116 0.000 1.155 145 M CB 0.457 33.100 32.600 0.072 0.000 1.345 145 M HN 0.218 nan 8.290 nan 0.000 0.523 146 V N -2.362 117.618 119.914 0.110 0.000 3.167 146 V HA 1.058 5.179 4.120 0.002 0.000 0.310 146 V C -0.255 175.859 176.094 0.033 0.000 1.207 146 V CA -0.219 62.114 62.300 0.055 0.000 1.059 146 V CB 1.331 33.175 31.823 0.034 0.000 1.079 146 V HN 0.534 nan 8.190 nan 0.000 0.446 147 G N -0.684 108.053 108.800 -0.105 0.000 2.392 147 G HA2 0.621 4.583 3.960 0.002 0.000 0.677 147 G HA3 0.621 4.583 3.960 0.002 0.000 0.677 147 G C -0.690 173.815 174.900 -0.658 0.000 1.334 147 G CA -0.144 44.740 45.100 -0.361 0.000 0.961 147 G HN 2.669 nan 8.290 nan 0.000 0.616 148 A N -1.135 121.203 122.820 -0.804 0.000 2.608 148 A HA 1.030 5.351 4.320 0.002 0.000 0.292 148 A C 0.694 178.274 177.584 -0.008 0.000 1.066 148 A CA 0.681 52.492 52.037 -0.377 0.000 0.676 148 A CB 0.818 19.716 19.000 -0.170 0.000 1.277 148 A HN 2.546 nan 8.150 nan 0.000 0.413 149 A N 0.159 123.116 122.820 0.229 0.000 1.975 149 A HA 0.188 4.509 4.320 0.002 0.000 0.215 149 A C 1.891 179.667 177.584 0.321 0.000 1.170 149 A CA 2.106 54.385 52.037 0.402 0.000 0.656 149 A CB -0.651 18.570 19.000 0.367 0.000 0.821 149 A HN 1.170 nan 8.150 nan 0.000 0.449 150 S N 0.055 115.851 115.700 0.160 0.000 2.469 150 S HA -0.111 4.361 4.470 0.002 0.000 0.238 150 S C 1.813 176.332 174.600 -0.135 0.000 0.998 150 S CA 1.496 59.723 58.200 0.045 0.000 0.957 150 S CB -0.488 62.641 63.200 -0.119 0.000 0.764 150 S HN 0.667 nan 8.310 nan 0.000 0.514 151 T N 1.028 115.485 114.554 -0.162 0.000 2.759 151 T HA -0.083 4.269 4.350 0.002 0.000 0.269 151 T C 0.045 174.343 174.700 -0.669 0.000 1.042 151 T CA 1.131 62.966 62.100 -0.441 0.000 1.140 151 T CB -0.299 68.218 68.868 -0.584 0.000 0.864 151 T HN 0.426 nan 8.240 nan 0.000 0.455 152 Y N 1.594 121.713 120.300 -0.302 0.000 2.341 152 Y HA 0.459 5.010 4.550 0.002 0.000 0.340 152 Y C 0.062 175.692 175.900 -0.448 0.000 0.997 152 Y CA -1.993 55.724 58.100 -0.637 0.000 1.149 152 Y CB 0.466 38.287 38.460 -1.065 0.000 1.171 152 Y HN -0.088 nan 8.280 nan 0.000 0.494 153 D N 2.166 122.340 120.400 -0.377 0.000 2.329 153 D HA 0.256 4.897 4.640 0.002 0.000 0.232 153 D C 0.802 176.820 176.300 -0.469 0.000 1.088 153 D CA -0.373 53.422 54.000 -0.342 0.000 0.835 153 D CB 1.541 42.224 40.800 -0.194 0.000 1.078 153 D HN 0.817 nan 8.370 nan 0.000 0.495 154 G N 3.037 111.200 108.800 -1.063 0.000 3.233 154 G HA2 -0.061 3.900 3.960 0.002 0.000 0.227 154 G HA3 -0.061 3.900 3.960 0.002 0.000 0.227 154 G C 1.244 175.870 174.900 -0.455 0.000 1.175 154 G CA -0.134 44.582 45.100 -0.639 0.000 0.781 154 G HN 0.484 nan 8.290 nan 0.000 0.542 155 L N 1.332 122.303 121.223 -0.420 0.000 2.012 155 L HA 0.072 4.413 4.340 0.002 0.000 0.210 155 L C 2.868 179.678 176.870 -0.100 0.000 1.073 155 L CA 2.431 57.204 54.840 -0.113 0.000 0.748 155 L CB -0.482 41.563 42.059 -0.022 0.000 0.891 155 L HN 0.190 nan 8.230 nan 0.000 0.431 156 A N -0.781 121.984 122.820 -0.092 0.000 1.855 156 A HA -0.171 4.150 4.320 0.002 0.000 0.215 156 A C 2.234 179.748 177.584 -0.117 0.000 1.191 156 A CA 1.803 53.790 52.037 -0.083 0.000 0.613 156 A CB -1.070 17.882 19.000 -0.081 0.000 0.829 156 A HN 0.472 nan 8.150 nan 0.000 0.442 157 L N -0.195 120.952 121.223 -0.126 0.000 2.046 157 L HA -0.053 4.289 4.340 0.002 0.000 0.208 157 L C 2.646 179.478 176.870 -0.063 0.000 1.077 157 L CA 2.152 56.918 54.840 -0.123 0.000 0.747 157 L CB -0.785 41.180 42.059 -0.157 0.000 0.896 157 L HN 0.356 nan 8.230 nan 0.000 0.432 158 A N -0.434 122.364 122.820 -0.036 0.000 1.858 158 A HA -0.113 4.208 4.320 0.002 0.000 0.216 158 A C 2.455 180.002 177.584 -0.061 0.000 1.190 158 A CA 2.026 54.071 52.037 0.013 0.000 0.617 158 A CB -1.285 17.771 19.000 0.093 0.000 0.827 158 A HN 0.565 nan 8.150 nan 0.000 0.443 159 A N -1.406 121.294 122.820 -0.200 0.000 1.877 159 A HA -0.183 4.139 4.320 0.002 0.000 0.216 159 A C 2.104 179.351 177.584 -0.562 0.000 1.186 159 A CA 1.559 53.297 52.037 -0.499 0.000 0.620 159 A CB -0.972 17.465 19.000 -0.938 0.000 0.822 159 A HN 0.690 nan 8.150 nan 0.000 0.443 160 H N -0.890 117.890 119.070 -0.483 0.000 2.389 160 H HA -0.020 4.537 4.556 0.002 0.000 0.299 160 H C 0.979 176.279 175.328 -0.046 0.000 1.081 160 H CA 1.536 57.467 56.048 -0.195 0.000 1.345 160 H CB 0.287 29.869 29.762 -0.300 0.000 1.393 160 H HN 0.423 nan 8.280 nan 0.000 0.520 161 E N 0.203 120.429 120.200 0.043 0.000 2.538 161 E HA -0.002 4.349 4.350 0.002 0.000 0.207 161 E C -0.077 176.546 176.600 0.038 0.000 1.002 161 E CA -0.273 56.151 56.400 0.041 0.000 0.952 161 E CB 0.008 29.721 29.700 0.023 0.000 1.031 161 E HN 0.347 nan 8.360 nan 0.000 0.476 162 N N 1.007 119.727 118.700 0.033 0.000 2.671 162 N HA -0.168 4.574 4.740 0.002 0.000 0.261 162 N C -0.628 174.916 175.510 0.057 0.000 1.053 162 N CA 0.740 53.819 53.050 0.048 0.000 0.732 162 N CB -0.870 37.652 38.487 0.058 0.000 0.887 162 N HN 0.036 nan 8.380 nan 0.000 0.546 163 V N -2.418 117.534 119.914 0.063 0.000 3.078 163 V HA 0.692 4.813 4.120 0.002 0.000 0.311 163 V C 0.268 176.436 176.094 0.124 0.000 1.138 163 V CA -0.966 61.383 62.300 0.081 0.000 1.007 163 V CB 2.209 34.066 31.823 0.057 0.000 1.045 163 V HN -0.109 nan 8.190 nan 0.000 0.432 164 V N 2.843 122.847 119.914 0.151 0.000 2.385 164 V HA 0.399 4.520 4.120 0.002 0.000 0.269 164 V C 0.165 176.401 176.094 0.237 0.000 1.043 164 V CA -0.227 62.195 62.300 0.204 0.000 0.906 164 V CB 1.192 33.137 31.823 0.203 0.000 0.995 164 V HN 0.729 nan 8.190 nan 0.000 0.467 165 V N 6.226 126.319 119.914 0.299 0.000 2.439 165 V HA 0.463 4.584 4.120 0.002 0.000 0.282 165 V C -0.073 176.277 176.094 0.427 0.000 1.039 165 V CA -0.441 62.084 62.300 0.375 0.000 0.913 165 V CB 1.771 33.809 31.823 0.359 0.000 0.983 165 V HN 0.587 nan 8.190 nan 0.000 0.460 166 V N 4.018 124.174 119.914 0.404 0.000 2.443 166 V HA 0.451 4.572 4.120 0.002 0.000 0.293 166 V C 0.100 176.406 176.094 0.354 0.000 1.021 166 V CA -0.524 61.971 62.300 0.324 0.000 0.848 166 V CB 2.169 34.131 31.823 0.231 0.000 0.998 166 V HN 1.005 nan 8.190 nan 0.000 0.424 167 T N 3.851 118.621 114.554 0.361 0.000 2.749 167 T HA 0.794 5.145 4.350 0.002 0.000 0.287 167 T C -0.344 174.511 174.700 0.258 0.000 0.970 167 T CA -0.471 61.854 62.100 0.375 0.000 0.980 167 T CB 1.212 70.346 68.868 0.443 0.000 0.924 167 T HN 0.649 nan 8.240 nan 0.000 0.456 168 I N 0.303 120.986 120.570 0.188 0.000 2.863 168 I HA 0.683 4.855 4.170 0.002 0.000 0.311 168 I C -0.623 175.647 176.117 0.256 0.000 1.026 168 I CA -1.286 60.091 61.300 0.128 0.000 1.077 168 I CB 1.973 39.928 38.000 -0.075 0.000 1.262 168 I HN 0.546 nan 8.210 nan 0.000 0.461 169 Q N 1.923 121.919 119.800 0.327 0.000 2.399 169 Q HA 0.582 4.923 4.340 0.002 0.000 0.276 169 Q C -1.922 174.346 176.000 0.447 0.000 1.098 169 Q CA -0.808 55.215 55.803 0.367 0.000 0.827 169 Q CB 2.828 31.751 28.738 0.308 0.000 1.386 169 Q HN 0.714 nan 8.270 nan 0.000 0.443 170 Y N -2.635 117.785 120.300 0.201 0.000 2.581 170 Y HA 0.521 5.072 4.550 0.002 0.000 0.337 170 Y C -0.927 175.053 175.900 0.134 0.000 1.108 170 Y CA -1.452 56.743 58.100 0.159 0.000 1.033 170 Y CB 0.782 39.284 38.460 0.070 0.000 1.318 170 Y HN 0.417 nan 8.280 nan 0.000 0.459 171 R N 2.347 122.949 120.500 0.169 0.000 2.583 171 R HA 0.293 4.634 4.340 0.002 0.000 0.274 171 R C -0.827 175.556 176.300 0.138 0.000 0.998 171 R CA 0.279 56.437 56.100 0.097 0.000 1.081 171 R CB 0.147 30.524 30.300 0.128 0.000 0.940 171 R HN 0.681 nan 8.270 nan 0.000 0.413 172 L N 1.442 122.770 121.223 0.176 0.000 2.304 172 L HA 0.492 4.833 4.340 0.002 0.000 0.268 172 L C 1.372 178.531 176.870 0.481 0.000 1.010 172 L CA -0.421 54.615 54.840 0.327 0.000 0.813 172 L CB 1.397 43.554 42.059 0.163 0.000 1.315 172 L HN 0.892 nan 8.230 nan 0.000 0.445 173 G N 0.494 109.575 108.800 0.467 0.000 2.627 173 G HA2 -0.341 3.620 3.960 0.002 0.000 0.312 173 G HA3 -0.341 3.620 3.960 0.002 0.000 0.312 173 G C 0.883 176.012 174.900 0.382 0.000 1.299 173 G CA 0.658 45.962 45.100 0.340 0.000 0.989 173 G HN 0.662 nan 8.290 nan 0.000 0.547 174 I N -0.612 120.093 120.570 0.224 0.000 2.118 174 I HA -0.236 3.935 4.170 0.002 0.000 0.241 174 I C 2.847 179.175 176.117 0.352 0.000 1.070 174 I CA 2.545 63.925 61.300 0.134 0.000 1.327 174 I CB -0.369 37.466 38.000 -0.276 0.000 1.034 174 I HN 0.565 nan 8.210 nan 0.000 0.405 175 W N 0.637 122.135 121.300 0.330 0.000 2.325 175 W HA -0.140 4.522 4.660 0.002 0.000 0.299 175 W C 2.323 179.007 176.519 0.275 0.000 1.215 175 W CA 1.411 58.889 57.345 0.221 0.000 1.244 175 W CB -0.881 28.597 29.460 0.030 0.000 1.140 175 W HN 0.264 nan 8.180 nan 0.000 0.523 176 G N -2.705 106.350 108.800 0.425 0.000 3.044 176 G HA2 0.086 4.048 3.960 0.002 0.000 0.223 176 G HA3 0.086 4.048 3.960 0.002 0.000 0.223 176 G C 0.609 175.205 174.900 -0.507 0.000 1.123 176 G CA -0.025 45.093 45.100 0.030 0.000 0.765 176 G HN 0.110 nan 8.290 nan 0.000 0.546 177 F N -0.806 119.361 119.950 0.362 0.000 2.838 177 F HA 0.420 4.948 4.527 0.002 0.000 0.329 177 F C 0.245 176.106 175.800 0.102 0.000 1.116 177 F CA -1.740 56.319 58.000 0.098 0.000 1.155 177 F CB 0.241 39.236 39.000 -0.008 0.000 1.106 177 F HN 0.006 nan 8.300 nan 0.000 0.538 178 F N 1.951 122.052 119.950 0.252 0.000 2.578 178 F HA 0.377 4.905 4.527 0.002 0.000 0.376 178 F C 0.453 176.291 175.800 0.064 0.000 1.085 178 F CA 0.346 58.384 58.000 0.063 0.000 1.260 178 F CB 0.510 39.380 39.000 -0.216 0.000 1.095 178 F HN -0.105 nan 8.300 nan 0.000 0.573 179 S N 3.586 118.795 115.700 -0.819 0.000 2.575 179 S HA 0.291 4.762 4.470 0.002 0.000 0.278 179 S C 0.332 174.509 174.600 -0.706 0.000 1.139 179 S CA -0.107 57.734 58.200 -0.599 0.000 0.954 179 S CB 1.305 64.312 63.200 -0.322 0.000 1.054 179 S HN 0.820 nan 8.310 nan 0.000 0.483 180 T N 1.071 115.343 114.554 -0.469 0.000 3.107 180 T HA 0.372 4.723 4.350 0.002 0.000 0.249 180 T C 1.539 176.150 174.700 -0.150 0.000 1.096 180 T CA 0.615 62.549 62.100 -0.276 0.000 1.012 180 T CB -0.109 68.714 68.868 -0.075 0.000 0.977 180 T HN 1.754 nan 8.240 nan 0.000 0.527 181 G N 2.187 110.893 108.800 -0.157 0.000 2.179 181 G HA2 -0.233 3.728 3.960 0.002 0.000 0.260 181 G HA3 -0.233 3.728 3.960 0.002 0.000 0.260 181 G C -0.197 174.655 174.900 -0.080 0.000 0.977 181 G CA 0.360 45.394 45.100 -0.111 0.000 0.641 181 G HN 0.882 nan 8.290 nan 0.000 0.533 182 D N -1.142 119.218 120.400 -0.066 0.000 2.758 182 D HA 0.466 5.108 4.640 0.002 0.000 0.262 182 D C 1.399 177.648 176.300 -0.085 0.000 1.113 182 D CA -0.058 53.895 54.000 -0.079 0.000 1.114 182 D CB -0.223 40.528 40.800 -0.083 0.000 1.363 182 D HN 0.145 nan 8.370 nan 0.000 0.617 183 E N -0.095 120.002 120.200 -0.171 0.000 2.338 183 E HA -0.226 4.125 4.350 0.002 0.000 0.197 183 E C 0.979 177.542 176.600 -0.062 0.000 1.007 183 E CA 1.169 57.487 56.400 -0.137 0.000 0.849 183 E CB -0.820 28.769 29.700 -0.185 0.000 0.774 183 E HN 0.652 nan 8.360 nan 0.000 0.506 184 H N 0.182 119.306 119.070 0.090 0.000 2.524 184 H HA 0.164 4.721 4.556 0.002 0.000 0.282 184 H C 0.244 175.684 175.328 0.187 0.000 1.016 184 H CA 0.924 57.044 56.048 0.119 0.000 1.270 184 H CB 0.411 30.229 29.762 0.093 0.000 1.394 184 H HN 0.035 nan 8.280 nan 0.000 0.568 185 S N -0.578 115.298 115.700 0.294 0.000 2.862 185 S HA 0.124 4.596 4.470 0.002 0.000 0.148 185 S C 0.547 175.280 174.600 0.223 0.000 0.829 185 S CA -0.613 57.852 58.200 0.442 0.000 0.991 185 S CB -0.052 63.362 63.200 0.356 0.000 1.607 185 S HN 0.236 nan 8.310 nan 0.000 0.474 186 R N 1.514 122.102 120.500 0.146 0.000 2.096 186 R HA 0.158 4.499 4.340 0.002 0.000 0.240 186 R C 1.454 177.535 176.300 -0.366 0.000 1.139 186 R CA 1.465 57.487 56.100 -0.131 0.000 0.952 186 R CB -0.265 29.949 30.300 -0.143 0.000 0.854 186 R HN 0.876 nan 8.270 nan 0.000 0.436 187 G N -0.826 107.445 108.800 -0.881 0.000 2.409 187 G HA2 -0.194 3.767 3.960 0.002 0.000 0.421 187 G HA3 -0.194 3.767 3.960 0.002 0.000 0.421 187 G C -0.822 173.309 174.900 -1.281 0.000 1.259 187 G CA -0.398 44.058 45.100 -1.073 0.000 1.011 187 G HN 0.252 nan 8.290 nan 0.000 0.497 188 N N -0.970 117.309 118.700 -0.701 0.000 2.725 188 N HA -0.196 4.545 4.740 0.002 0.000 0.249 188 N C 1.103 176.325 175.510 -0.481 0.000 1.103 188 N CA 1.930 54.760 53.050 -0.367 0.000 0.707 188 N CB -1.519 36.911 38.487 -0.094 0.000 1.043 188 N HN 0.694 nan 8.380 nan 0.000 0.553 189 W N 0.366 121.543 121.300 -0.205 0.000 2.358 189 W HA -0.054 4.607 4.660 0.002 0.000 0.303 189 W C 2.495 178.886 176.519 -0.214 0.000 1.208 189 W CA 0.731 57.994 57.345 -0.137 0.000 1.274 189 W CB -0.722 28.701 29.460 -0.063 0.000 1.138 189 W HN 0.288 nan 8.180 nan 0.000 0.515 190 G N 0.248 108.790 108.800 -0.429 0.000 2.476 190 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 190 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 190 G C 1.248 176.098 174.900 -0.084 0.000 1.164 190 G CA 1.547 46.478 45.100 -0.283 0.000 0.768 190 G HN 0.294 nan 8.290 nan 0.000 0.560 191 H N 0.255 119.302 119.070 -0.038 0.000 2.389 191 H HA 0.095 4.652 4.556 0.002 0.000 0.299 191 H C 2.756 178.073 175.328 -0.019 0.000 1.081 191 H CA 0.784 56.806 56.048 -0.043 0.000 1.345 191 H CB -0.403 29.351 29.762 -0.013 0.000 1.393 191 H HN 0.266 nan 8.280 nan 0.000 0.520 192 L N 0.581 121.890 121.223 0.142 0.000 2.191 192 L HA -0.164 4.177 4.340 0.002 0.000 0.212 192 L C 1.893 178.867 176.870 0.175 0.000 1.103 192 L CA 0.969 55.898 54.840 0.149 0.000 0.769 192 L CB -0.178 41.996 42.059 0.191 0.000 0.908 192 L HN 0.163 nan 8.230 nan 0.000 0.438 193 D N -0.364 120.156 120.400 0.200 0.000 2.149 193 D HA -0.157 4.484 4.640 0.002 0.000 0.201 193 D C 2.240 178.655 176.300 0.192 0.000 0.972 193 D CA 0.972 55.156 54.000 0.307 0.000 0.835 193 D CB -0.072 40.947 40.800 0.366 0.000 0.966 193 D HN 0.442 nan 8.370 nan 0.000 0.476 194 Q N 0.418 120.255 119.800 0.061 0.000 2.084 194 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 194 Q C 2.439 178.398 176.000 -0.068 0.000 0.978 194 Q CA 0.813 56.564 55.803 -0.087 0.000 0.844 194 Q CB -0.010 28.622 28.738 -0.175 0.000 0.898 194 Q HN 0.118 nan 8.270 nan 0.000 0.426 195 V N 1.172 121.091 119.914 0.008 0.000 2.343 195 V HA -0.289 3.832 4.120 0.002 0.000 0.247 195 V C 2.284 178.420 176.094 0.069 0.000 1.051 195 V CA 1.813 64.134 62.300 0.036 0.000 1.036 195 V CB -0.994 30.867 31.823 0.065 0.000 0.654 195 V HN 0.416 nan 8.190 nan 0.000 0.451 196 A N -0.068 122.827 122.820 0.125 0.000 1.933 196 A HA -0.106 4.215 4.320 0.002 0.000 0.218 196 A C 2.416 180.091 177.584 0.153 0.000 1.175 196 A CA 2.061 54.229 52.037 0.217 0.000 0.628 196 A CB -0.692 18.532 19.000 0.373 0.000 0.814 196 A HN 0.568 nan 8.150 nan 0.000 0.444 197 A N -0.243 122.445 122.820 -0.220 0.000 1.898 197 A HA -0.002 4.319 4.320 0.002 0.000 0.216 197 A C 2.142 179.678 177.584 -0.081 0.000 1.181 197 A CA 1.383 53.060 52.037 -0.599 0.000 0.620 197 A CB -0.600 17.752 19.000 -1.080 0.000 0.819 197 A HN 0.461 nan 8.150 nan 0.000 0.442 198 L N -0.851 120.351 121.223 -0.037 0.000 2.079 198 L HA -0.219 4.122 4.340 0.002 0.000 0.210 198 L C 2.851 179.788 176.870 0.112 0.000 1.081 198 L CA 1.447 56.320 54.840 0.055 0.000 0.752 198 L CB -0.464 41.623 42.059 0.047 0.000 0.896 198 L HN 0.387 nan 8.230 nan 0.000 0.433 199 R N -1.287 119.288 120.500 0.126 0.000 2.092 199 R HA -0.210 4.131 4.340 0.002 0.000 0.231 199 R C 2.072 178.466 176.300 0.156 0.000 1.119 199 R CA 1.712 57.888 56.100 0.125 0.000 0.970 199 R CB -0.483 29.898 30.300 0.134 0.000 0.864 199 R HN 0.415 nan 8.270 nan 0.000 0.440 200 W N 1.209 122.544 121.300 0.059 0.000 2.358 200 W HA -0.184 4.477 4.660 0.002 0.000 0.303 200 W C 1.765 178.320 176.519 0.060 0.000 1.208 200 W CA 1.155 58.553 57.345 0.088 0.000 1.274 200 W CB -0.091 29.455 29.460 0.143 0.000 1.138 200 W HN -0.246 nan 8.180 nan 0.000 0.515 201 V N 0.963 121.067 119.914 0.317 0.000 2.343 201 V HA -0.349 3.772 4.120 0.002 0.000 0.247 201 V C 2.549 178.633 176.094 -0.016 0.000 1.051 201 V CA 2.056 64.459 62.300 0.171 0.000 1.036 201 V CB -1.107 30.845 31.823 0.214 0.000 0.654 201 V HN 0.198 nan 8.190 nan 0.000 0.451 202 Q N 0.050 119.858 119.800 0.012 0.000 2.096 202 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 202 Q C 1.883 177.827 176.000 -0.093 0.000 0.982 202 Q CA 1.713 57.508 55.803 -0.012 0.000 0.850 202 Q CB -0.496 28.249 28.738 0.011 0.000 0.901 202 Q HN 0.680 nan 8.270 nan 0.000 0.422 203 D N -0.742 119.552 120.400 -0.177 0.000 2.349 203 D HA 0.024 4.666 4.640 0.002 0.000 0.215 203 D C 0.955 177.029 176.300 -0.377 0.000 1.016 203 D CA 0.289 54.142 54.000 -0.246 0.000 0.870 203 D CB 0.214 40.870 40.800 -0.240 0.000 0.917 203 D HN 0.279 nan 8.370 nan 0.000 0.524 204 N N -0.125 118.257 118.700 -0.529 0.000 2.272 204 N HA 0.004 4.745 4.740 0.002 0.000 0.228 204 N C 1.581 176.967 175.510 -0.207 0.000 1.206 204 N CA -0.244 52.466 53.050 -0.566 0.000 0.855 204 N CB 0.793 38.481 38.487 -1.332 0.000 1.248 204 N HN -0.051 nan 8.380 nan 0.000 0.476 205 I N 2.928 123.411 120.570 -0.145 0.000 2.381 205 I HA -0.222 3.949 4.170 0.002 0.000 0.255 205 I C 2.192 178.412 176.117 0.171 0.000 1.140 205 I CA 0.767 62.136 61.300 0.114 0.000 1.404 205 I CB -0.386 37.672 38.000 0.096 0.000 1.075 205 I HN 0.112 nan 8.210 nan 0.000 0.433 206 A N -1.141 121.707 122.820 0.046 0.000 1.933 206 A HA -0.186 4.135 4.320 0.002 0.000 0.218 206 A C 2.383 179.966 177.584 -0.002 0.000 1.175 206 A CA 1.963 54.013 52.037 0.021 0.000 0.628 206 A CB -0.904 18.078 19.000 -0.030 0.000 0.814 206 A HN 0.450 nan 8.150 nan 0.000 0.444 207 S N -1.183 114.477 115.700 -0.066 0.000 2.547 207 S HA 0.040 4.512 4.470 0.002 0.000 0.235 207 S C 0.433 174.769 174.600 -0.439 0.000 0.980 207 S CA 0.653 58.690 58.200 -0.272 0.000 0.941 207 S CB -0.387 62.561 63.200 -0.421 0.000 0.763 207 S HN 0.568 nan 8.310 nan 0.000 0.532 208 F N 0.248 120.184 119.950 -0.023 0.000 2.698 208 F HA 0.392 4.921 4.527 0.003 0.000 0.304 208 F C 1.534 177.384 175.800 0.084 0.000 1.108 208 F CA -0.188 57.831 58.000 0.031 0.000 1.263 208 F CB 0.308 39.330 39.000 0.037 0.000 1.013 208 F HN 0.181 nan 8.300 nan 0.000 0.532 209 G N 0.414 109.318 108.800 0.173 0.000 2.159 209 G HA2 -0.179 3.782 3.960 0.002 0.000 0.256 209 G HA3 -0.179 3.782 3.960 0.002 0.000 0.256 209 G C 0.567 175.551 174.900 0.140 0.000 0.977 209 G CA -0.178 45.007 45.100 0.143 0.000 0.652 209 G HN 0.748 nan 8.290 nan 0.000 0.531 210 G N -0.493 108.402 108.800 0.160 0.000 2.412 210 G HA2 0.509 4.470 3.960 0.002 0.000 0.318 210 G HA3 0.509 4.470 3.960 0.002 0.000 0.318 210 G C -0.347 174.604 174.900 0.085 0.000 1.146 210 G CA -0.051 45.129 45.100 0.133 0.000 0.882 210 G HN 0.558 nan 8.290 nan 0.000 0.501 211 N N 1.706 120.445 118.700 0.066 0.000 2.485 211 N HA 0.311 5.052 4.740 0.002 0.000 0.243 211 N C -1.143 174.390 175.510 0.039 0.000 0.987 211 N CA -2.489 50.580 53.050 0.031 0.000 0.940 211 N CB 2.022 40.512 38.487 0.005 0.000 1.122 211 N HN 0.108 nan 8.380 nan 0.000 0.509 212 P HA -0.030 nan 4.420 nan 0.000 0.226 212 P C 0.838 178.194 177.300 0.094 0.000 1.146 212 P CA 0.751 63.894 63.100 0.070 0.000 0.773 212 P CB 0.133 31.851 31.700 0.031 0.000 0.772 213 G N -1.009 107.766 108.800 -0.042 0.000 3.042 213 G HA2 0.003 3.964 3.960 0.002 0.000 0.212 213 G HA3 0.003 3.964 3.960 0.002 0.000 0.212 213 G C 0.633 175.158 174.900 -0.626 0.000 1.166 213 G CA 0.136 45.073 45.100 -0.272 0.000 0.767 213 G HN 0.320 nan 8.290 nan 0.000 0.546 214 S N 0.311 115.883 115.700 -0.213 0.000 2.235 214 S HA 0.441 4.912 4.470 0.002 0.000 0.152 214 S C -0.733 173.968 174.600 0.169 0.000 1.649 214 S CA -0.379 57.764 58.200 -0.096 0.000 1.277 214 S CB 0.330 63.477 63.200 -0.090 0.000 1.299 214 S HN -0.060 nan 8.310 nan 0.000 0.388 215 V N 3.081 123.287 119.914 0.487 0.000 2.383 215 V HA 0.473 4.594 4.120 0.002 0.000 0.275 215 V C 0.299 176.547 176.094 0.257 0.000 1.036 215 V CA -0.251 62.230 62.300 0.303 0.000 0.889 215 V CB 1.546 33.519 31.823 0.251 0.000 0.985 215 V HN 0.585 nan 8.190 nan 0.000 0.459 216 T N 6.732 121.397 114.554 0.184 0.000 2.771 216 T HA 0.596 4.948 4.350 0.002 0.000 0.281 216 T C -0.120 174.716 174.700 0.227 0.000 0.982 216 T CA -0.174 62.023 62.100 0.161 0.000 0.978 216 T CB 0.876 69.768 68.868 0.040 0.000 0.930 216 T HN 0.620 nan 8.240 nan 0.000 0.447 217 I N 1.548 122.240 120.570 0.204 0.000 2.392 217 I HA 0.879 5.051 4.170 0.002 0.000 0.295 217 I C -1.056 175.269 176.117 0.347 0.000 0.985 217 I CA -1.064 60.349 61.300 0.188 0.000 1.221 217 I CB 1.104 38.996 38.000 -0.179 0.000 1.366 217 I HN 0.508 nan 8.210 nan 0.000 0.467 218 F N 3.096 123.066 119.950 0.034 0.000 2.615 218 F HA 0.956 5.484 4.527 0.002 0.000 0.312 218 F C -0.528 175.163 175.800 -0.181 0.000 1.119 218 F CA -1.309 56.738 58.000 0.079 0.000 0.979 218 F CB 1.079 40.263 39.000 0.308 0.000 1.266 218 F HN 0.793 nan 8.300 nan 0.000 0.444 219 G N 1.303 109.870 108.800 -0.389 0.000 2.695 219 G HA2 0.555 4.516 3.960 0.002 0.000 0.290 219 G HA3 0.555 4.516 3.960 0.002 0.000 0.290 219 G C -2.313 172.283 174.900 -0.506 0.000 1.410 219 G CA -0.794 43.696 45.100 -1.017 0.000 0.844 219 G HN 0.814 nan 8.290 nan 0.000 0.478 220 E N 0.150 120.048 120.200 -0.503 0.000 2.238 220 E HA 0.585 4.936 4.350 0.002 0.000 0.267 220 E C 0.628 177.241 176.600 0.021 0.000 0.887 220 E CA 0.105 56.471 56.400 -0.056 0.000 0.769 220 E CB 2.100 31.877 29.700 0.129 0.000 1.187 220 E HN 0.668 nan 8.360 nan 0.000 0.416 221 S N 2.852 118.639 115.700 0.144 0.000 4.139 221 S HA -0.402 4.069 4.470 0.002 0.000 0.603 221 S C 1.493 176.213 174.600 0.201 0.000 1.897 221 S CA 2.282 60.679 58.200 0.329 0.000 4.241 221 S CB -1.580 61.931 63.200 0.520 0.000 0.221 221 S HN 0.945 nan 8.310 nan 0.000 0.488 222 A N 0.960 123.898 122.820 0.196 0.000 2.024 222 A HA 0.137 4.458 4.320 0.002 0.000 0.220 222 A C 2.395 179.986 177.584 0.011 0.000 1.164 222 A CA 2.425 54.525 52.037 0.105 0.000 0.643 222 A CB -1.452 17.636 19.000 0.147 0.000 0.806 222 A HN 1.510 nan 8.150 nan 0.000 0.451 223 G N -0.861 107.909 108.800 -0.050 0.000 2.421 223 G HA2 0.130 4.092 3.960 0.002 0.000 0.217 223 G HA3 0.130 4.092 3.960 0.002 0.000 0.217 223 G C 1.432 176.192 174.900 -0.234 0.000 1.143 223 G CA 1.076 46.020 45.100 -0.261 0.000 0.784 223 G HN 0.648 nan 8.290 nan 0.000 0.541 224 G N 0.316 109.049 108.800 -0.110 0.000 2.403 224 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 224 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 224 G C 1.530 176.420 174.900 -0.018 0.000 1.154 224 G CA 1.025 46.105 45.100 -0.034 0.000 0.784 224 G HN 0.417 nan 8.290 nan 0.000 0.538 225 E N 0.953 121.146 120.200 -0.012 0.000 2.110 225 E HA -0.098 4.253 4.350 0.002 0.000 0.193 225 E C 2.535 179.085 176.600 -0.083 0.000 0.988 225 E CA 1.123 57.505 56.400 -0.030 0.000 0.804 225 E CB -0.185 29.501 29.700 -0.024 0.000 0.745 225 E HN 0.334 nan 8.360 nan 0.000 0.458 226 S N 0.114 115.755 115.700 -0.100 0.000 2.356 226 S HA -0.121 4.351 4.470 0.002 0.000 0.223 226 S C 2.131 176.584 174.600 -0.245 0.000 1.032 226 S CA 1.152 59.257 58.200 -0.159 0.000 1.005 226 S CB -0.216 62.859 63.200 -0.208 0.000 0.867 226 S HN 0.139 nan 8.310 nan 0.000 0.449 227 V N 1.306 121.086 119.914 -0.224 0.000 2.287 227 V HA -0.180 3.941 4.120 0.002 0.000 0.248 227 V C 2.587 178.546 176.094 -0.225 0.000 1.053 227 V CA 2.011 64.159 62.300 -0.255 0.000 1.027 227 V CB -0.920 30.817 31.823 -0.145 0.000 0.646 227 V HN 0.550 nan 8.190 nan 0.000 0.447 228 S N -0.405 115.241 115.700 -0.089 0.000 2.365 228 S HA -0.209 4.262 4.470 0.002 0.000 0.225 228 S C 1.973 176.499 174.600 -0.124 0.000 1.039 228 S CA 2.144 60.326 58.200 -0.030 0.000 1.033 228 S CB -0.276 62.949 63.200 0.041 0.000 0.887 228 S HN 0.336 nan 8.310 nan 0.000 0.447 229 V N 1.953 121.754 119.914 -0.189 0.000 2.343 229 V HA -0.122 3.999 4.120 0.002 0.000 0.247 229 V C 2.386 178.344 176.094 -0.226 0.000 1.051 229 V CA 1.799 63.951 62.300 -0.248 0.000 1.036 229 V CB -0.687 30.869 31.823 -0.445 0.000 0.654 229 V HN 0.482 nan 8.190 nan 0.000 0.451 230 L N -0.371 120.696 121.223 -0.261 0.000 2.131 230 L HA -0.146 4.195 4.340 0.002 0.000 0.210 230 L C 2.378 179.241 176.870 -0.012 0.000 1.092 230 L CA 0.955 55.674 54.840 -0.200 0.000 0.759 230 L CB -0.564 41.266 42.059 -0.382 0.000 0.903 230 L HN 0.219 nan 8.230 nan 0.000 0.435 231 V N -0.131 119.747 119.914 -0.060 0.000 2.626 231 V HA -0.220 3.901 4.120 0.002 0.000 0.252 231 V C 2.089 178.303 176.094 0.199 0.000 1.067 231 V CA 1.335 63.715 62.300 0.134 0.000 1.081 231 V CB -0.192 31.516 31.823 -0.192 0.000 0.686 231 V HN 0.393 nan 8.190 nan 0.000 0.468 232 L N -0.958 120.292 121.223 0.045 0.000 2.477 232 L HA 0.167 4.508 4.340 0.002 0.000 0.220 232 L C 1.305 178.067 176.870 -0.181 0.000 1.106 232 L CA 0.196 55.019 54.840 -0.028 0.000 0.851 232 L CB 0.073 42.089 42.059 -0.072 0.000 0.994 232 L HN 0.217 nan 8.230 nan 0.000 0.462 233 S N 0.048 115.690 115.700 -0.096 0.000 2.545 233 S HA 0.214 4.686 4.470 0.002 0.000 0.275 233 S C -1.652 172.894 174.600 -0.091 0.000 1.299 233 S CA -1.278 56.840 58.200 -0.136 0.000 1.048 233 S CB 1.255 64.406 63.200 -0.080 0.000 0.938 233 S HN -0.112 nan 8.310 nan 0.000 0.496 234 P HA 0.062 nan 4.420 nan 0.000 0.220 234 P C 1.254 178.629 177.300 0.124 0.000 1.152 234 P CA 0.635 63.722 63.100 -0.021 0.000 0.812 234 P CB 0.092 31.715 31.700 -0.128 0.000 0.792 235 L N -0.709 120.547 121.223 0.055 0.000 2.046 235 L HA -0.141 4.200 4.340 0.002 0.000 0.208 235 L C 2.285 179.214 176.870 0.098 0.000 1.077 235 L CA 1.663 56.542 54.840 0.065 0.000 0.747 235 L CB -1.184 40.900 42.059 0.042 0.000 0.896 235 L HN -0.050 nan 8.230 nan 0.000 0.432 236 A N -0.491 122.412 122.820 0.137 0.000 2.206 236 A HA -0.083 4.238 4.320 0.002 0.000 0.211 236 A C 1.200 178.924 177.584 0.233 0.000 1.158 236 A CA 0.092 52.256 52.037 0.212 0.000 0.761 236 A CB -0.365 18.784 19.000 0.248 0.000 0.801 236 A HN 0.227 nan 8.150 nan 0.000 0.473 237 K N 0.968 121.465 120.400 0.161 0.000 2.484 237 K HA -0.027 4.295 4.320 0.002 0.000 0.280 237 K C -0.245 176.230 176.600 -0.209 0.000 1.013 237 K CA 0.413 56.663 56.287 -0.061 0.000 1.029 237 K CB 0.019 32.525 32.500 0.010 0.000 0.902 237 K HN 0.407 nan 8.250 nan 0.000 0.481 238 N N 2.255 120.688 118.700 -0.444 0.000 2.925 238 N HA -0.196 4.545 4.740 0.002 0.000 0.244 238 N C 0.115 175.475 175.510 -0.250 0.000 1.000 238 N CA 0.993 53.822 53.050 -0.369 0.000 0.895 238 N CB -1.144 37.200 38.487 -0.238 0.000 1.119 238 N HN 0.598 nan 8.380 nan 0.000 0.569 239 L N -0.817 120.289 121.223 -0.196 0.000 2.693 239 L HA 0.308 4.649 4.340 0.002 0.000 0.235 239 L C 0.117 177.000 176.870 0.021 0.000 1.127 239 L CA 0.047 54.881 54.840 -0.010 0.000 0.914 239 L CB 0.086 42.225 42.059 0.133 0.000 1.193 239 L HN 0.181 nan 8.230 nan 0.000 0.502 240 F N -4.103 115.592 119.950 -0.425 0.000 2.693 240 F HA 0.426 4.954 4.527 0.002 0.000 0.309 240 F C -0.075 175.282 175.800 -0.737 0.000 1.129 240 F CA -1.130 56.581 58.000 -0.483 0.000 0.948 240 F CB 0.793 39.685 39.000 -0.180 0.000 1.315 240 F HN -0.067 nan 8.300 nan 0.000 0.447 241 H N -0.604 118.478 119.070 0.021 0.000 3.058 241 H HA 0.550 5.107 4.556 0.002 0.000 0.266 241 H C -0.703 174.606 175.328 -0.032 0.000 1.135 241 H CA -0.476 55.525 56.048 -0.078 0.000 1.174 241 H CB 0.657 30.375 29.762 -0.072 0.000 1.581 241 H HN 0.488 nan 8.280 nan 0.000 0.553 242 R N 0.341 120.941 120.500 0.167 0.000 2.634 242 R HA 0.747 5.088 4.340 0.002 0.000 0.263 242 R C -1.648 174.820 176.300 0.280 0.000 1.060 242 R CA -0.764 55.384 56.100 0.080 0.000 0.898 242 R CB 2.038 32.166 30.300 -0.287 0.000 1.253 242 R HN 0.130 nan 8.270 nan 0.000 0.461 243 A N 2.684 125.716 122.820 0.353 0.000 2.449 243 A HA 0.800 5.122 4.320 0.002 0.000 0.302 243 A C -1.073 176.797 177.584 0.476 0.000 1.048 243 A CA -0.666 51.542 52.037 0.286 0.000 0.708 243 A CB 1.208 20.172 19.000 -0.059 0.000 1.274 243 A HN 0.596 nan 8.150 nan 0.000 0.410 244 I N 1.353 122.133 120.570 0.349 0.000 2.466 244 I HA 0.370 4.542 4.170 0.002 0.000 0.289 244 I C -0.266 176.017 176.117 0.277 0.000 1.026 244 I CA -0.344 61.093 61.300 0.228 0.000 1.078 244 I CB 2.383 40.434 38.000 0.085 0.000 1.249 244 I HN 0.495 nan 8.210 nan 0.000 0.429 245 S N 5.172 120.990 115.700 0.197 0.000 2.566 245 S HA 0.341 4.812 4.470 0.002 0.000 0.324 245 S C -0.558 174.128 174.600 0.143 0.000 1.081 245 S CA -0.671 57.617 58.200 0.147 0.000 1.105 245 S CB 0.901 64.161 63.200 0.099 0.000 0.981 245 S HN 0.479 nan 8.310 nan 0.000 0.464 246 E N 1.831 122.160 120.200 0.216 0.000 2.055 246 E HA 0.346 4.697 4.350 0.002 0.000 0.274 246 E C -0.436 176.256 176.600 0.153 0.000 0.949 246 E CA -0.552 56.013 56.400 0.274 0.000 0.775 246 E CB 0.954 30.894 29.700 0.400 0.000 1.097 246 E HN 0.617 nan 8.360 nan 0.000 0.404 247 S N 1.965 117.732 115.700 0.110 0.000 3.697 247 S HA -0.119 4.353 4.470 0.002 0.000 0.388 247 S C 0.057 174.904 174.600 0.412 0.000 0.941 247 S CA 0.495 58.794 58.200 0.165 0.000 1.247 247 S CB -1.145 62.052 63.200 -0.005 0.000 0.904 247 S HN 0.977 nan 8.310 nan 0.000 0.518 248 G N -0.909 108.082 108.800 0.318 0.000 2.046 248 G HA2 0.493 4.454 3.960 0.002 0.000 0.245 248 G HA3 0.493 4.454 3.960 0.002 0.000 0.245 248 G C -0.784 174.170 174.900 0.090 0.000 1.723 248 G CA 0.073 45.319 45.100 0.244 0.000 0.909 248 G HN 1.501 nan 8.290 nan 0.000 0.737 249 V N -0.564 119.366 119.914 0.026 0.000 3.156 249 V HA 0.950 5.071 4.120 0.002 0.000 0.310 249 V C 1.283 177.355 176.094 -0.037 0.000 1.234 249 V CA -0.124 62.180 62.300 0.006 0.000 1.065 249 V CB 1.308 33.126 31.823 -0.009 0.000 1.088 249 V HN 2.093 nan 8.190 nan 0.000 0.451 250 A N -0.469 122.331 122.820 -0.033 0.000 2.239 250 A HA 0.327 4.649 4.320 0.002 0.000 0.209 250 A C 1.349 178.880 177.584 -0.089 0.000 1.171 250 A CA 0.893 52.889 52.037 -0.069 0.000 0.768 250 A CB -0.787 18.173 19.000 -0.065 0.000 0.790 250 A HN 0.787 nan 8.150 nan 0.000 0.478 251 L N -0.550 120.617 121.223 -0.093 0.000 2.728 251 L HA 0.095 4.436 4.340 0.002 0.000 0.238 251 L C 0.100 176.862 176.870 -0.179 0.000 1.143 251 L CA -0.028 54.739 54.840 -0.123 0.000 0.937 251 L CB 0.309 42.311 42.059 -0.095 0.000 1.225 251 L HN 0.075 nan 8.230 nan 0.000 0.507 252 T N 0.066 114.505 114.554 -0.192 0.000 3.185 252 T HA 0.080 4.431 4.350 0.002 0.000 0.287 252 T C 1.399 175.946 174.700 -0.255 0.000 1.051 252 T CA -0.014 61.919 62.100 -0.277 0.000 1.051 252 T CB 0.757 69.451 68.868 -0.290 0.000 1.034 252 T HN 0.192 nan 8.240 nan 0.000 0.685 253 S N 2.820 118.356 115.700 -0.274 0.000 2.435 253 S HA -0.218 4.253 4.470 0.002 0.000 0.250 253 S C 2.348 176.814 174.600 -0.223 0.000 1.065 253 S CA 1.673 59.719 58.200 -0.257 0.000 1.243 253 S CB -0.878 62.136 63.200 -0.309 0.000 1.158 253 S HN 0.619 nan 8.310 nan 0.000 0.430 254 V N 1.872 121.646 119.914 -0.234 0.000 2.353 254 V HA -0.254 3.867 4.120 0.002 0.000 0.260 254 V C 1.790 177.789 176.094 -0.158 0.000 1.091 254 V CA 2.154 64.344 62.300 -0.183 0.000 1.088 254 V CB -0.488 31.234 31.823 -0.168 0.000 0.672 254 V HN 0.524 nan 8.190 nan 0.000 0.455 255 L N -0.929 120.194 121.223 -0.166 0.000 2.375 255 L HA 0.137 4.478 4.340 0.002 0.000 0.215 255 L C 0.646 177.419 176.870 -0.162 0.000 1.108 255 L CA 0.127 54.869 54.840 -0.164 0.000 0.830 255 L CB 0.235 42.210 42.059 -0.140 0.000 0.959 255 L HN 0.137 nan 8.230 nan 0.000 0.457 256 V N 1.774 121.600 119.914 -0.147 0.000 2.328 256 V HA 0.201 4.322 4.120 0.002 0.000 0.278 256 V C -0.073 175.947 176.094 -0.123 0.000 1.021 256 V CA -0.856 61.368 62.300 -0.126 0.000 0.838 256 V CB 1.209 32.960 31.823 -0.120 0.000 0.999 256 V HN 0.050 nan 8.190 nan 0.000 0.447 257 K N 5.180 125.515 120.400 -0.109 0.000 2.338 257 K HA 0.369 4.690 4.320 0.002 0.000 0.290 257 K C -0.187 176.360 176.600 -0.088 0.000 1.069 257 K CA -0.041 56.188 56.287 -0.096 0.000 0.941 257 K CB 0.780 33.228 32.500 -0.087 0.000 1.023 257 K HN 0.561 nan 8.250 nan 0.000 0.477 258 K N 0.921 121.269 120.400 -0.086 0.000 2.164 258 K HA 0.619 4.940 4.320 0.002 0.000 0.258 258 K C 0.360 176.923 176.600 -0.061 0.000 0.951 258 K CA -0.532 55.709 56.287 -0.077 0.000 0.844 258 K CB 1.742 34.191 32.500 -0.085 0.000 1.099 258 K HN 0.759 nan 8.250 nan 0.000 0.435 259 G N 1.833 110.600 108.800 -0.054 0.000 2.428 259 G HA2 -0.214 3.747 3.960 0.002 0.000 0.202 259 G HA3 -0.214 3.747 3.960 0.002 0.000 0.202 259 G C -1.470 173.404 174.900 -0.044 0.000 1.247 259 G CA -0.757 44.318 45.100 -0.042 0.000 1.020 259 G HN 0.650 nan 8.290 nan 0.000 0.529 260 D N 0.466 120.845 120.400 -0.034 0.000 2.352 260 D HA 0.404 5.045 4.640 0.002 0.000 0.245 260 D C 1.778 178.052 176.300 -0.043 0.000 1.224 260 D CA 0.601 54.579 54.000 -0.037 0.000 0.879 260 D CB 1.142 41.927 40.800 -0.024 0.000 1.057 260 D HN 1.227 nan 8.370 nan 0.000 0.491 261 V N 2.141 122.017 119.914 -0.063 0.000 3.461 261 V HA 0.052 4.173 4.120 0.002 0.000 0.267 261 V C 2.036 178.081 176.094 -0.083 0.000 1.186 261 V CA 0.508 62.762 62.300 -0.078 0.000 1.154 261 V CB -0.350 31.404 31.823 -0.114 0.000 0.802 261 V HN 0.255 nan 8.190 nan 0.000 0.474 262 K N 1.976 122.335 120.400 -0.067 0.000 2.074 262 K HA -0.059 4.262 4.320 0.002 0.000 0.209 262 K C -0.112 176.472 176.600 -0.026 0.000 1.048 262 K CA 2.288 58.543 56.287 -0.054 0.000 0.926 262 K CB -1.646 30.835 32.500 -0.031 0.000 0.713 262 K HN 0.449 nan 8.250 nan 0.000 0.444 263 P HA -0.156 nan 4.420 nan 0.000 0.215 263 P C 1.377 178.689 177.300 0.019 0.000 1.153 263 P CA 0.991 64.094 63.100 0.006 0.000 0.853 263 P CB 0.034 31.738 31.700 0.006 0.000 0.788 264 L N -0.990 120.241 121.223 0.014 0.000 2.046 264 L HA -0.178 4.163 4.340 0.002 0.000 0.208 264 L C 2.163 179.077 176.870 0.074 0.000 1.077 264 L CA 1.747 56.616 54.840 0.047 0.000 0.747 264 L CB -0.844 41.236 42.059 0.035 0.000 0.896 264 L HN -0.038 nan 8.230 nan 0.000 0.432 265 A N -0.221 122.604 122.820 0.008 0.000 1.908 265 A HA -0.269 4.052 4.320 0.002 0.000 0.218 265 A C 2.016 179.710 177.584 0.182 0.000 1.181 265 A CA 1.940 54.009 52.037 0.053 0.000 0.627 265 A CB -0.500 18.391 19.000 -0.182 0.000 0.818 265 A HN 0.556 nan 8.150 nan 0.000 0.445 266 E N -1.030 119.225 120.200 0.092 0.000 2.106 266 E HA -0.205 4.146 4.350 0.002 0.000 0.192 266 E C 2.252 178.895 176.600 0.073 0.000 0.984 266 E CA 1.093 57.541 56.400 0.080 0.000 0.806 266 E CB -0.124 29.604 29.700 0.046 0.000 0.750 266 E HN 0.785 nan 8.360 nan 0.000 0.458 267 Q N 0.577 120.420 119.800 0.072 0.000 2.119 267 Q HA -0.151 4.190 4.340 0.002 0.000 0.201 267 Q C 2.121 178.162 176.000 0.068 0.000 0.972 267 Q CA 1.026 56.863 55.803 0.057 0.000 0.847 267 Q CB 0.082 28.852 28.738 0.054 0.000 0.903 267 Q HN 0.303 nan 8.270 nan 0.000 0.433 268 I N 0.317 120.961 120.570 0.123 0.000 2.252 268 I HA -0.235 3.937 4.170 0.002 0.000 0.245 268 I C 2.426 178.571 176.117 0.047 0.000 1.102 268 I CA 0.832 62.205 61.300 0.122 0.000 1.385 268 I CB -0.407 37.732 38.000 0.232 0.000 1.064 268 I HN 0.236 nan 8.210 nan 0.000 0.414 269 A N 1.333 124.195 122.820 0.070 0.000 1.883 269 A HA -0.216 4.106 4.320 0.002 0.000 0.217 269 A C 2.296 179.881 177.584 0.001 0.000 1.186 269 A CA 1.732 53.776 52.037 0.013 0.000 0.624 269 A CB -0.919 18.119 19.000 0.063 0.000 0.822 269 A HN 0.380 nan 8.150 nan 0.000 0.444 270 I N -0.516 120.064 120.570 0.018 0.000 2.179 270 I HA -0.229 3.942 4.170 0.002 0.000 0.242 270 I C 2.488 178.602 176.117 -0.005 0.000 1.088 270 I CA 1.817 63.121 61.300 0.006 0.000 1.357 270 I CB -0.875 37.131 38.000 0.011 0.000 1.051 270 I HN 0.253 nan 8.210 nan 0.000 0.409 271 T N 0.772 115.323 114.554 -0.006 0.000 2.897 271 T HA -0.132 4.219 4.350 0.002 0.000 0.271 271 T C 1.636 176.321 174.700 -0.024 0.000 1.084 271 T CA 1.372 63.462 62.100 -0.018 0.000 1.123 271 T CB -0.219 68.635 68.868 -0.023 0.000 0.865 271 T HN 0.503 nan 8.240 nan 0.000 0.496 272 A N 0.272 123.074 122.820 -0.031 0.000 2.275 272 A HA 0.566 4.887 4.320 0.002 0.000 0.212 272 A C 1.594 179.157 177.584 -0.035 0.000 1.201 272 A CA 0.435 52.445 52.037 -0.044 0.000 0.843 272 A CB -0.439 18.513 19.000 -0.079 0.000 0.873 272 A HN 0.689 nan 8.150 nan 0.000 0.492 273 G N -1.176 107.609 108.800 -0.024 0.000 2.289 273 G HA2 -0.206 3.755 3.960 0.002 0.000 0.280 273 G HA3 -0.206 3.755 3.960 0.002 0.000 0.280 273 G C -0.090 174.800 174.900 -0.016 0.000 1.089 273 G CA 0.067 45.157 45.100 -0.017 0.000 0.939 273 G HN 0.613 nan 8.290 nan 0.000 0.499 274 c N -0.186 118.405 118.600 -0.015 0.000 2.493 274 c HA 0.682 5.253 4.570 0.002 0.000 0.326 274 c C 0.911 175.005 174.090 0.006 0.000 1.200 274 c CA -1.025 55.298 56.329 -0.010 0.000 1.739 274 c CB 1.613 44.107 42.510 -0.025 0.000 2.300 274 c HN 0.640 nan 8.230 nan 0.000 0.500 275 K N 0.634 121.042 120.400 0.014 0.000 2.219 275 K HA 0.297 4.618 4.320 0.002 0.000 0.258 275 K C 0.916 177.531 176.600 0.026 0.000 1.008 275 K CA 0.310 56.608 56.287 0.018 0.000 0.928 275 K CB 0.506 33.018 32.500 0.020 0.000 0.983 275 K HN 0.876 nan 8.250 nan 0.000 0.484 276 T N -2.861 111.708 114.554 0.026 0.000 3.200 276 T HA 0.057 4.408 4.350 0.002 0.000 0.284 276 T C 1.091 175.808 174.700 0.029 0.000 1.009 276 T CA -0.307 61.814 62.100 0.034 0.000 0.907 276 T CB 0.107 68.996 68.868 0.034 0.000 1.120 276 T HN 0.515 nan 8.240 nan 0.000 0.534 277 T N 2.993 117.560 114.554 0.021 0.000 2.594 277 T HA -0.134 4.218 4.350 0.002 0.000 0.266 277 T C 1.210 175.921 174.700 0.018 0.000 1.070 277 T CA 2.272 64.381 62.100 0.015 0.000 1.166 277 T CB -0.731 68.142 68.868 0.008 0.000 0.862 277 T HN 0.870 nan 8.240 nan 0.000 0.436 278 T N -2.496 112.069 114.554 0.018 0.000 2.841 278 T HA 0.557 4.908 4.350 0.002 0.000 0.296 278 T C 1.002 175.723 174.700 0.034 0.000 1.166 278 T CA -0.282 61.832 62.100 0.023 0.000 1.007 278 T CB 1.831 70.700 68.868 0.002 0.000 1.253 278 T HN -0.113 nan 8.240 nan 0.000 0.511 279 S N 0.353 116.094 115.700 0.068 0.000 2.353 279 S HA -0.055 4.416 4.470 0.002 0.000 0.222 279 S C 2.514 177.130 174.600 0.027 0.000 1.035 279 S CA 1.581 59.848 58.200 0.111 0.000 1.025 279 S CB -1.083 62.268 63.200 0.252 0.000 0.902 279 S HN 0.954 nan 8.310 nan 0.000 0.440 280 A N 0.994 123.681 122.820 -0.222 0.000 1.948 280 A HA -0.123 4.198 4.320 0.002 0.000 0.220 280 A C 2.318 179.846 177.584 -0.094 0.000 1.177 280 A CA 1.872 53.672 52.037 -0.395 0.000 0.636 280 A CB -0.981 17.642 19.000 -0.628 0.000 0.815 280 A HN 0.371 nan 8.150 nan 0.000 0.449 281 V N -0.168 119.719 119.914 -0.046 0.000 2.358 281 V HA -0.311 3.810 4.120 0.002 0.000 0.246 281 V C 2.639 178.779 176.094 0.077 0.000 1.047 281 V CA 2.161 64.477 62.300 0.026 0.000 1.035 281 V CB -0.723 31.107 31.823 0.012 0.000 0.658 281 V HN 0.581 nan 8.190 nan 0.000 0.452 282 M N -0.372 119.270 119.600 0.070 0.000 2.086 282 M HA -0.158 4.323 4.480 0.002 0.000 0.261 282 M C 2.237 178.571 176.300 0.058 0.000 1.067 282 M CA 1.720 57.068 55.300 0.079 0.000 1.116 282 M CB -0.627 32.061 32.600 0.147 0.000 1.348 282 M HN 0.268 nan 8.290 nan 0.000 0.407 283 V N -0.529 119.454 119.914 0.115 0.000 2.343 283 V HA -0.284 3.837 4.120 0.002 0.000 0.247 283 V C 2.265 178.426 176.094 0.111 0.000 1.051 283 V CA 2.391 64.758 62.300 0.112 0.000 1.036 283 V CB -1.230 30.712 31.823 0.198 0.000 0.654 283 V HN 0.486 nan 8.190 nan 0.000 0.451 284 H N -0.403 118.686 119.070 0.031 0.000 2.321 284 H HA -0.223 4.334 4.556 0.002 0.000 0.300 284 H C 2.392 177.726 175.328 0.009 0.000 1.087 284 H CA 2.376 58.434 56.048 0.017 0.000 1.319 284 H CB -0.660 29.097 29.762 -0.009 0.000 1.379 284 H HN 0.443 nan 8.280 nan 0.000 0.501 285 c N 0.074 118.650 118.600 -0.039 0.000 2.413 285 c HA -0.106 4.465 4.570 0.002 0.000 0.276 285 c C 2.794 176.812 174.090 -0.119 0.000 1.236 285 c CA 1.177 57.454 56.329 -0.087 0.000 1.735 285 c CB -1.455 41.050 42.510 -0.008 0.000 2.031 285 c HN 0.676 nan 8.230 nan 0.000 0.474 286 L N 0.200 121.366 121.223 -0.095 0.000 2.191 286 L HA -0.079 4.262 4.340 0.002 0.000 0.212 286 L C 2.922 179.789 176.870 -0.005 0.000 1.103 286 L CA 1.248 56.037 54.840 -0.085 0.000 0.769 286 L CB -0.635 41.288 42.059 -0.228 0.000 0.908 286 L HN 0.373 nan 8.230 nan 0.000 0.438 287 R N -0.536 119.953 120.500 -0.019 0.000 2.236 287 R HA -0.080 4.261 4.340 0.002 0.000 0.208 287 R C 1.993 178.202 176.300 -0.152 0.000 1.036 287 R CA 0.543 56.588 56.100 -0.091 0.000 1.001 287 R CB 0.067 30.318 30.300 -0.081 0.000 0.896 287 R HN 0.410 nan 8.270 nan 0.000 0.464 288 Q N 0.499 120.189 119.800 -0.183 0.000 2.354 288 Q HA 0.056 4.397 4.340 0.002 0.000 0.203 288 Q C 0.298 176.241 176.000 -0.095 0.000 0.933 288 Q CA 0.672 56.380 55.803 -0.157 0.000 0.901 288 Q CB 0.179 28.805 28.738 -0.186 0.000 1.007 288 Q HN 0.015 nan 8.270 nan 0.000 0.495 289 K N 2.187 122.536 120.400 -0.085 0.000 2.380 289 K HA 0.064 4.385 4.320 0.002 0.000 0.267 289 K C 0.619 177.203 176.600 -0.027 0.000 0.990 289 K CA 0.143 56.398 56.287 -0.055 0.000 0.946 289 K CB 0.169 32.630 32.500 -0.064 0.000 0.937 289 K HN 0.222 nan 8.250 nan 0.000 0.491 290 T N -2.514 112.040 114.554 -0.000 0.000 2.882 290 T HA 0.053 4.404 4.350 0.002 0.000 0.287 290 T C 1.326 176.083 174.700 0.095 0.000 1.014 290 T CA -0.543 61.574 62.100 0.028 0.000 1.049 290 T CB 1.167 70.047 68.868 0.021 0.000 1.001 290 T HN 0.643 nan 8.240 nan 0.000 0.525 291 E N 0.541 120.823 120.200 0.136 0.000 2.097 291 E HA -0.312 4.039 4.350 0.002 0.000 0.196 291 E C 1.750 178.524 176.600 0.290 0.000 1.000 291 E CA 1.866 58.436 56.400 0.283 0.000 0.804 291 E CB -0.161 29.606 29.700 0.111 0.000 0.740 291 E HN 0.829 nan 8.360 nan 0.000 0.454 292 E N 0.882 121.168 120.200 0.142 0.000 2.106 292 E HA -0.193 4.158 4.350 0.002 0.000 0.192 292 E C 1.776 178.444 176.600 0.112 0.000 0.984 292 E CA 1.826 58.295 56.400 0.116 0.000 0.806 292 E CB -0.069 29.666 29.700 0.058 0.000 0.750 292 E HN 0.458 nan 8.360 nan 0.000 0.458 293 E N 0.161 120.409 120.200 0.079 0.000 2.110 293 E HA -0.149 4.202 4.350 0.002 0.000 0.193 293 E C 2.209 178.831 176.600 0.036 0.000 0.988 293 E CA 1.075 57.499 56.400 0.041 0.000 0.804 293 E CB -0.173 29.533 29.700 0.010 0.000 0.745 293 E HN 0.341 nan 8.360 nan 0.000 0.458 294 L N 0.614 121.867 121.223 0.049 0.000 2.156 294 L HA -0.132 4.209 4.340 0.002 0.000 0.208 294 L C 2.494 179.388 176.870 0.040 0.000 1.095 294 L CA 0.263 55.055 54.840 -0.080 0.000 0.770 294 L CB -0.232 41.623 42.059 -0.339 0.000 0.914 294 L HN 0.187 nan 8.230 nan 0.000 0.439 295 L N -0.054 121.346 121.223 0.294 0.000 2.093 295 L HA -0.153 4.188 4.340 0.002 0.000 0.208 295 L C 2.357 179.334 176.870 0.178 0.000 1.085 295 L CA 1.714 56.770 54.840 0.360 0.000 0.755 295 L CB -0.522 41.725 42.059 0.315 0.000 0.904 295 L HN 0.188 nan 8.230 nan 0.000 0.435 296 E N -1.012 119.254 120.200 0.109 0.000 2.110 296 E HA -0.183 4.168 4.350 0.002 0.000 0.193 296 E C 1.889 178.511 176.600 0.036 0.000 0.988 296 E CA 1.718 58.154 56.400 0.059 0.000 0.804 296 E CB -0.163 29.558 29.700 0.036 0.000 0.745 296 E HN 0.557 nan 8.360 nan 0.000 0.458 297 T N 0.677 115.247 114.554 0.026 0.000 2.746 297 T HA -0.129 4.222 4.350 0.002 0.000 0.267 297 T C 2.036 176.750 174.700 0.024 0.000 1.039 297 T CA 1.661 63.761 62.100 0.001 0.000 1.142 297 T CB -0.450 68.403 68.868 -0.025 0.000 0.866 297 T HN 0.166 nan 8.240 nan 0.000 0.444 298 T N 2.723 117.341 114.554 0.106 0.000 2.665 298 T HA -0.036 4.315 4.350 0.002 0.000 0.268 298 T C 1.954 176.710 174.700 0.093 0.000 1.035 298 T CA 1.068 63.310 62.100 0.238 0.000 1.151 298 T CB -0.540 68.534 68.868 0.343 0.000 0.862 298 T HN 0.280 nan 8.240 nan 0.000 0.438 299 L N 0.222 121.487 121.223 0.069 0.000 2.141 299 L HA -0.048 4.294 4.340 0.002 0.000 0.209 299 L C 2.622 179.457 176.870 -0.058 0.000 1.094 299 L CA 1.200 56.050 54.840 0.018 0.000 0.763 299 L CB -0.459 41.621 42.059 0.035 0.000 0.908 299 L HN 0.231 nan 8.230 nan 0.000 0.437 300 K N -0.382 119.976 120.400 -0.071 0.000 2.057 300 K HA -0.086 4.235 4.320 0.002 0.000 0.206 300 K C 2.143 178.627 176.600 -0.193 0.000 1.050 300 K CA 1.046 57.273 56.287 -0.100 0.000 0.935 300 K CB -0.071 32.386 32.500 -0.072 0.000 0.715 300 K HN 0.188 nan 8.250 nan 0.000 0.439 301 M N 1.012 120.414 119.600 -0.328 0.000 2.279 301 M HA -0.090 4.391 4.480 0.002 0.000 0.264 301 M C 0.119 176.015 176.300 -0.672 0.000 1.062 301 M CA 1.167 56.081 55.300 -0.643 0.000 1.099 301 M CB -0.735 31.077 32.600 -1.314 0.000 1.394 301 M HN 0.078 nan 8.290 nan 0.000 0.426 302 K N -0.014 120.114 120.400 -0.454 0.000 3.653 302 K HA -0.201 4.121 4.320 0.002 0.000 0.275 302 K C 0.137 176.619 176.600 -0.198 0.000 0.962 302 K CA -0.030 56.115 56.287 -0.237 0.000 0.773 302 K CB -2.044 30.368 32.500 -0.146 0.000 1.463 302 K HN 0.245 nan 8.250 nan 0.000 0.450 303 F N -0.441 119.527 119.950 0.031 0.000 2.661 303 F HA -0.054 4.474 4.527 0.002 0.000 0.298 303 F C 1.995 177.815 175.800 0.032 0.000 1.137 303 F CA 0.615 58.635 58.000 0.034 0.000 1.454 303 F CB 0.081 39.111 39.000 0.050 0.000 1.103 303 F HN 0.367 nan 8.300 nan 0.000 0.577 304 L N -1.898 119.448 121.223 0.205 0.000 2.609 304 L HA 0.364 4.706 4.340 0.002 0.000 0.230 304 L C 0.718 177.647 176.870 0.098 0.000 1.087 304 L CA 0.370 55.295 54.840 0.142 0.000 0.874 304 L CB 0.090 42.217 42.059 0.113 0.000 1.114 304 L HN -0.249 nan 8.230 nan 0.000 0.488 305 S N 0.442 116.185 115.700 0.072 0.000 2.646 305 S HA 0.456 4.927 4.470 0.002 0.000 0.276 305 S C -0.588 174.033 174.600 0.034 0.000 1.222 305 S CA -0.481 57.745 58.200 0.043 0.000 1.014 305 S CB 1.438 64.644 63.200 0.011 0.000 0.991 305 S HN 0.222 nan 8.310 nan 0.000 0.533 306 L N 2.434 123.663 121.223 0.010 0.000 2.326 306 L HA 0.409 4.751 4.340 0.002 0.000 0.278 306 L C -0.300 176.526 176.870 -0.074 0.000 1.092 306 L CA -0.196 54.619 54.840 -0.040 0.000 0.810 306 L CB 0.759 42.719 42.059 -0.164 0.000 1.153 306 L HN 0.465 nan 8.230 nan 0.000 0.439 307 D N 3.638 123.997 120.400 -0.069 0.000 2.277 307 D HA 0.176 4.818 4.640 0.002 0.000 0.249 307 D C 0.756 177.003 176.300 -0.089 0.000 1.134 307 D CA 0.075 54.032 54.000 -0.071 0.000 0.863 307 D CB 0.997 41.759 40.800 -0.063 0.000 1.143 307 D HN 0.605 nan 8.370 nan 0.000 0.458 308 L N 2.247 123.424 121.223 -0.076 0.000 2.121 308 L HA 0.001 4.342 4.340 0.002 0.000 0.200 308 L C 1.277 178.120 176.870 -0.045 0.000 1.077 308 L CA 0.422 55.221 54.840 -0.069 0.000 0.766 308 L CB -0.364 41.660 42.059 -0.058 0.000 0.931 308 L HN 0.498 nan 8.230 nan 0.000 0.452 309 Q N 0.662 120.441 119.800 -0.035 0.000 2.226 309 Q HA 0.576 4.917 4.340 0.002 0.000 0.256 309 Q C -0.002 175.982 176.000 -0.026 0.000 0.962 309 Q CA 0.183 55.974 55.803 -0.020 0.000 0.887 309 Q CB 2.424 31.154 28.738 -0.012 0.000 1.282 309 Q HN 0.273 nan 8.270 nan 0.000 0.449 310 G N 1.163 109.955 108.800 -0.013 0.000 2.297 310 G HA2 -0.135 3.826 3.960 0.002 0.000 0.209 310 G HA3 -0.135 3.826 3.960 0.002 0.000 0.209 310 G C -1.715 173.174 174.900 -0.018 0.000 1.267 310 G CA -0.258 44.831 45.100 -0.017 0.000 1.127 310 G HN 0.775 nan 8.290 nan 0.000 0.498 311 D N 0.931 121.308 120.400 -0.038 0.000 2.381 311 D HA 0.535 5.176 4.640 0.002 0.000 0.235 311 D C -1.402 174.802 176.300 -0.160 0.000 1.068 311 D CA -1.713 52.253 54.000 -0.057 0.000 0.832 311 D CB 2.104 42.892 40.800 -0.020 0.000 1.101 311 D HN -0.039 nan 8.370 nan 0.000 0.515 312 P HA -0.094 nan 4.420 nan 0.000 0.217 312 P C 0.949 178.049 177.300 -0.334 0.000 1.148 312 P CA 1.004 63.826 63.100 -0.464 0.000 0.828 312 P CB 0.256 31.326 31.700 -1.050 0.000 0.783 313 R N -0.495 119.753 120.500 -0.420 0.000 2.339 313 R HA -0.035 4.306 4.340 0.002 0.000 0.199 313 R C 1.608 177.881 176.300 -0.046 0.000 1.018 313 R CA 0.817 56.764 56.100 -0.255 0.000 1.036 313 R CB -0.291 29.832 30.300 -0.295 0.000 0.899 313 R HN 0.416 nan 8.270 nan 0.000 0.473 314 E N -0.313 119.853 120.200 -0.058 0.000 2.372 314 E HA 0.097 4.449 4.350 0.002 0.000 0.201 314 E C -0.152 176.444 176.600 -0.007 0.000 0.938 314 E CA -0.112 56.277 56.400 -0.018 0.000 0.944 314 E CB 0.597 30.283 29.700 -0.024 0.000 0.937 314 E HN -0.000 nan 8.360 nan 0.000 0.495 315 S N 2.485 118.170 115.700 -0.025 0.000 2.571 315 S HA -0.019 4.452 4.470 0.002 0.000 0.297 315 S C 0.038 174.653 174.600 0.026 0.000 1.234 315 S CA 0.168 58.361 58.200 -0.013 0.000 1.120 315 S CB 0.176 63.354 63.200 -0.037 0.000 0.923 315 S HN 0.121 nan 8.310 nan 0.000 0.504 316 Q N 5.491 125.322 119.800 0.052 0.000 2.377 316 Q HA 0.249 4.590 4.340 0.002 0.000 0.249 316 Q C -1.240 174.863 176.000 0.171 0.000 1.005 316 Q CA -2.035 53.831 55.803 0.105 0.000 0.912 316 Q CB 0.901 29.729 28.738 0.149 0.000 1.223 316 Q HN 0.294 nan 8.270 nan 0.000 0.459 317 P HA -0.111 nan 4.420 nan 0.000 0.216 317 P C -0.404 177.029 177.300 0.222 0.000 1.153 317 P CA 1.097 64.280 63.100 0.140 0.000 0.848 317 P CB 0.237 31.966 31.700 0.048 0.000 0.787 318 L N -5.370 115.915 121.223 0.103 0.000 3.119 318 L HA 0.426 4.767 4.340 0.002 0.000 0.283 318 L C -1.352 175.371 176.870 -0.244 0.000 1.028 318 L CA -1.284 53.462 54.840 -0.158 0.000 0.975 318 L CB 0.212 42.172 42.059 -0.164 0.000 1.543 318 L HN -0.327 nan 8.230 nan 0.000 0.390 319 L N 1.138 122.118 121.223 -0.404 0.000 2.264 319 L HA 0.825 5.166 4.340 0.002 0.000 0.287 319 L C 0.635 177.337 176.870 -0.279 0.000 1.039 319 L CA -0.102 54.605 54.840 -0.220 0.000 0.829 319 L CB 0.445 42.430 42.059 -0.123 0.000 1.211 319 L HN 0.946 nan 8.230 nan 0.000 0.427 320 G N 1.885 110.527 108.800 -0.264 0.000 2.857 320 G HA2 0.422 4.383 3.960 0.002 0.000 0.217 320 G HA3 0.422 4.383 3.960 0.002 0.000 0.217 320 G C -0.372 174.356 174.900 -0.285 0.000 1.357 320 G CA -0.401 44.444 45.100 -0.425 0.000 1.033 320 G HN 0.373 nan 8.290 nan 0.000 0.571 321 T N 0.285 114.726 114.554 -0.188 0.000 2.919 321 T HA 0.431 4.782 4.350 0.002 0.000 0.302 321 T C 0.423 175.115 174.700 -0.012 0.000 1.031 321 T CA 0.109 62.242 62.100 0.054 0.000 1.127 321 T CB 1.051 69.990 68.868 0.119 0.000 0.952 321 T HN 0.894 nan 8.240 nan 0.000 0.540 322 V N 0.124 120.036 119.914 -0.003 0.000 3.155 322 V HA 0.617 4.738 4.120 0.002 0.000 0.313 322 V C -0.565 175.485 176.094 -0.074 0.000 1.162 322 V CA -1.279 60.983 62.300 -0.063 0.000 1.048 322 V CB 1.775 33.542 31.823 -0.094 0.000 1.092 322 V HN 0.608 nan 8.190 nan 0.000 0.447 323 I N 3.316 123.834 120.570 -0.086 0.000 2.224 323 I HA 0.244 4.415 4.170 0.002 0.000 0.293 323 I C 0.923 176.984 176.117 -0.094 0.000 1.155 323 I CA -0.005 61.243 61.300 -0.087 0.000 1.297 323 I CB -0.287 37.665 38.000 -0.081 0.000 1.487 323 I HN 0.954 nan 8.210 nan 0.000 0.564 324 D N 3.203 123.539 120.400 -0.106 0.000 2.312 324 D HA -0.080 4.562 4.640 0.002 0.000 0.211 324 D C 1.487 177.733 176.300 -0.089 0.000 0.964 324 D CA 1.042 54.971 54.000 -0.118 0.000 0.877 324 D CB 0.203 40.907 40.800 -0.161 0.000 0.924 324 D HN 0.640 nan 8.370 nan 0.000 0.515 325 G N -0.361 108.391 108.800 -0.080 0.000 2.159 325 G HA2 -0.285 3.676 3.960 0.002 0.000 0.256 325 G HA3 -0.285 3.676 3.960 0.002 0.000 0.256 325 G C 0.843 175.710 174.900 -0.055 0.000 0.977 325 G CA 0.709 45.770 45.100 -0.065 0.000 0.652 325 G HN 0.304 nan 8.290 nan 0.000 0.531 326 M N -1.734 117.831 119.600 -0.059 0.000 2.979 326 M HA 0.399 4.880 4.480 0.002 0.000 0.221 326 M C 2.192 178.463 176.300 -0.048 0.000 1.769 326 M CA 0.867 56.144 55.300 -0.039 0.000 1.260 326 M CB -0.979 31.608 32.600 -0.022 0.000 1.227 326 M HN 0.206 nan 8.290 nan 0.000 0.587 327 L N 0.910 122.097 121.223 -0.060 0.000 2.068 327 L HA 0.179 4.521 4.340 0.002 0.000 0.204 327 L C 0.291 177.099 176.870 -0.102 0.000 1.076 327 L CA 1.399 56.199 54.840 -0.067 0.000 0.753 327 L CB 0.228 42.251 42.059 -0.059 0.000 0.910 327 L HN 0.113 nan 8.230 nan 0.000 0.439 328 L N -0.141 121.018 121.223 -0.106 0.000 2.356 328 L HA 0.263 4.604 4.340 0.002 0.000 0.277 328 L C 0.293 177.099 176.870 -0.107 0.000 0.996 328 L CA -0.416 54.351 54.840 -0.121 0.000 0.822 328 L CB 1.928 43.916 42.059 -0.119 0.000 1.256 328 L HN 0.066 nan 8.230 nan 0.000 0.413 329 L N 2.412 123.566 121.223 -0.114 0.000 2.477 329 L HA 0.165 4.506 4.340 0.002 0.000 0.220 329 L C 0.504 177.324 176.870 -0.083 0.000 1.106 329 L CA 0.534 55.318 54.840 -0.093 0.000 0.851 329 L CB -0.301 41.700 42.059 -0.096 0.000 0.994 329 L HN 0.640 nan 8.230 nan 0.000 0.462 330 K N -1.504 118.842 120.400 -0.089 0.000 2.614 330 K HA 0.369 4.690 4.320 0.002 0.000 0.293 330 K C -0.551 176.001 176.600 -0.081 0.000 1.045 330 K CA -0.793 55.449 56.287 -0.076 0.000 0.880 330 K CB 0.594 33.054 32.500 -0.066 0.000 1.552 330 K HN -0.147 nan 8.250 nan 0.000 0.404 331 T N -1.783 112.728 114.554 -0.072 0.000 2.903 331 T HA 0.097 4.449 4.350 0.002 0.000 0.314 331 T C -1.895 172.761 174.700 -0.074 0.000 1.078 331 T CA -0.847 61.208 62.100 -0.075 0.000 1.114 331 T CB 0.354 69.179 68.868 -0.071 0.000 0.987 331 T HN 0.297 nan 8.240 nan 0.000 0.548 332 P HA -0.080 nan 4.420 nan 0.000 0.216 332 P C 1.286 178.558 177.300 -0.047 0.000 1.150 332 P CA 0.994 64.054 63.100 -0.067 0.000 0.837 332 P CB 0.067 31.723 31.700 -0.074 0.000 0.786 333 E N -0.047 120.122 120.200 -0.052 0.000 2.031 333 E HA -0.191 4.160 4.350 0.002 0.000 0.193 333 E C 1.961 178.545 176.600 -0.027 0.000 0.994 333 E CA 1.342 57.719 56.400 -0.037 0.000 0.800 333 E CB -0.925 28.746 29.700 -0.049 0.000 0.752 333 E HN 0.394 nan 8.360 nan 0.000 0.447 334 E N 0.247 120.426 120.200 -0.036 0.000 2.077 334 E HA -0.140 4.211 4.350 0.002 0.000 0.193 334 E C 2.131 178.713 176.600 -0.030 0.000 0.989 334 E CA 0.716 57.097 56.400 -0.031 0.000 0.800 334 E CB -0.137 29.540 29.700 -0.040 0.000 0.746 334 E HN 0.178 nan 8.360 nan 0.000 0.452 335 L N 1.007 122.205 121.223 -0.042 0.000 2.046 335 L HA -0.230 4.111 4.340 0.002 0.000 0.208 335 L C 2.691 179.555 176.870 -0.011 0.000 1.077 335 L CA 1.432 56.244 54.840 -0.048 0.000 0.747 335 L CB -0.429 41.582 42.059 -0.080 0.000 0.896 335 L HN 0.245 nan 8.230 nan 0.000 0.432 336 Q N -0.446 119.360 119.800 0.009 0.000 2.488 336 Q HA -0.035 4.306 4.340 0.002 0.000 0.211 336 Q C 1.845 177.871 176.000 0.044 0.000 0.967 336 Q CA 0.904 56.736 55.803 0.047 0.000 0.926 336 Q CB -0.114 28.661 28.738 0.061 0.000 0.992 336 Q HN 0.393 nan 8.270 nan 0.000 0.506 337 A N 1.261 124.095 122.820 0.023 0.000 2.067 337 A HA -0.074 4.247 4.320 0.002 0.000 0.217 337 A C 1.042 178.641 177.584 0.024 0.000 1.156 337 A CA 0.575 52.625 52.037 0.021 0.000 0.683 337 A CB -0.059 18.947 19.000 0.009 0.000 0.808 337 A HN 0.477 nan 8.150 nan 0.000 0.455 338 E N -0.328 119.888 120.200 0.027 0.000 2.222 338 E HA 0.435 4.786 4.350 0.002 0.000 0.272 338 E C -0.532 176.101 176.600 0.056 0.000 0.982 338 E CA -0.593 55.827 56.400 0.034 0.000 0.842 338 E CB 0.991 30.707 29.700 0.026 0.000 1.144 338 E HN 0.129 nan 8.360 nan 0.000 0.397 339 R N 2.078 122.609 120.500 0.052 0.000 2.565 339 R HA 0.216 4.557 4.340 0.002 0.000 0.347 339 R C 0.268 176.608 176.300 0.067 0.000 1.010 339 R CA -0.018 56.114 56.100 0.053 0.000 1.126 339 R CB -0.022 30.288 30.300 0.016 0.000 1.331 339 R HN 0.449 nan 8.270 nan 0.000 0.552 340 N N 0.024 118.777 118.700 0.089 0.000 2.567 340 N HA -0.015 4.727 4.740 0.002 0.000 0.195 340 N C -0.721 174.902 175.510 0.188 0.000 1.242 340 N CA 0.420 53.529 53.050 0.098 0.000 0.884 340 N CB 0.053 38.587 38.487 0.079 0.000 1.007 340 N HN 0.070 nan 8.380 nan 0.000 0.450 341 F N -0.146 119.808 119.950 0.007 0.000 2.575 341 F HA 0.343 4.871 4.527 0.002 0.000 0.330 341 F C 0.317 176.138 175.800 0.036 0.000 1.056 341 F CA -1.939 56.078 58.000 0.027 0.000 0.964 341 F CB 0.947 39.965 39.000 0.029 0.000 1.258 341 F HN 0.003 nan 8.300 nan 0.000 0.484 342 H N 1.247 119.714 119.070 -1.005 0.000 2.928 342 H HA 0.379 4.936 4.556 0.002 0.000 0.338 342 H C -0.498 174.534 175.328 -0.493 0.000 1.047 342 H CA 0.764 56.378 56.048 -0.723 0.000 1.435 342 H CB 0.521 29.779 29.762 -0.841 0.000 1.428 342 H HN 0.660 nan 8.280 nan 0.000 0.590 343 T N 2.748 116.901 114.554 -0.669 0.000 2.908 343 T HA 0.584 4.936 4.350 0.002 0.000 0.290 343 T C -0.336 174.148 174.700 -0.360 0.000 1.034 343 T CA -0.358 61.545 62.100 -0.327 0.000 1.010 343 T CB 1.369 70.111 68.868 -0.211 0.000 1.068 343 T HN 0.657 nan 8.240 nan 0.000 0.481 344 V N -2.351 117.545 119.914 -0.030 0.000 3.130 344 V HA 0.814 4.935 4.120 0.002 0.000 0.310 344 V C -3.302 172.932 176.094 0.234 0.000 1.158 344 V CA -3.324 58.985 62.300 0.015 0.000 1.029 344 V CB 1.473 33.286 31.823 -0.016 0.000 1.057 344 V HN 0.694 nan 8.190 nan 0.000 0.436 345 P HA 0.172 nan 4.420 nan 0.000 0.262 345 P C -1.494 176.129 177.300 0.538 0.000 1.199 345 P CA 0.729 64.027 63.100 0.329 0.000 0.763 345 P CB -0.286 31.451 31.700 0.062 0.000 0.790 346 Y N 3.995 124.514 120.300 0.365 0.000 2.350 346 Y HA 0.535 5.086 4.550 0.002 0.000 0.338 346 Y C -0.411 175.517 175.900 0.047 0.000 0.961 346 Y CA -1.523 56.631 58.100 0.090 0.000 1.100 346 Y CB 1.452 39.562 38.460 -0.583 0.000 1.179 346 Y HN 0.207 nan 8.280 nan 0.000 0.454 347 M N 7.644 127.231 119.600 -0.021 0.000 2.167 347 M HA 0.563 5.044 4.480 0.002 0.000 0.333 347 M C -2.227 173.822 176.300 -0.417 0.000 1.030 347 M CA -0.687 54.370 55.300 -0.405 0.000 0.963 347 M CB 1.018 33.033 32.600 -0.975 0.000 1.589 347 M HN 0.420 nan 8.290 nan 0.000 0.431 348 V N 4.459 124.123 119.914 -0.417 0.000 2.487 348 V HA 0.904 5.026 4.120 0.002 0.000 0.298 348 V C 0.227 176.106 176.094 -0.358 0.000 1.028 348 V CA -0.553 61.481 62.300 -0.443 0.000 0.860 348 V CB 1.491 32.952 31.823 -0.604 0.000 0.991 348 V HN 1.010 nan 8.190 nan 0.000 0.427 349 G N 3.761 112.289 108.800 -0.454 0.000 2.694 349 G HA2 0.912 4.873 3.960 0.002 0.000 0.290 349 G HA3 0.912 4.873 3.960 0.002 0.000 0.290 349 G C -1.270 173.239 174.900 -0.651 0.000 1.386 349 G CA -0.665 43.733 45.100 -1.169 0.000 0.872 349 G HN 0.970 nan 8.290 nan 0.000 0.475 350 I N -2.485 117.738 120.570 -0.577 0.000 3.191 350 I HA 0.642 4.813 4.170 0.002 0.000 0.313 350 I C -1.448 174.675 176.117 0.010 0.000 1.193 350 I CA -1.395 59.806 61.300 -0.166 0.000 0.968 350 I CB 2.509 40.458 38.000 -0.084 0.000 1.262 350 I HN 0.251 nan 8.210 nan 0.000 0.456 351 N N 1.867 120.623 118.700 0.092 0.000 2.472 351 N HA 0.297 5.038 4.740 0.002 0.000 0.289 351 N C 0.288 175.893 175.510 0.159 0.000 1.156 351 N CA -0.726 52.458 53.050 0.224 0.000 0.940 351 N CB 1.850 40.488 38.487 0.252 0.000 1.200 351 N HN 0.617 nan 8.380 nan 0.000 0.511 352 K N 0.660 121.168 120.400 0.180 0.000 2.074 352 K HA -0.139 4.183 4.320 0.002 0.000 0.209 352 K C -0.072 176.605 176.600 0.128 0.000 1.048 352 K CA 1.843 58.208 56.287 0.131 0.000 0.926 352 K CB 0.075 32.641 32.500 0.111 0.000 0.713 352 K HN 0.560 nan 8.250 nan 0.000 0.444 353 Q N 0.033 119.921 119.800 0.146 0.000 2.907 353 Q HA 0.119 4.460 4.340 0.002 0.000 0.262 353 Q C -0.266 175.829 176.000 0.158 0.000 0.997 353 Q CA -0.319 55.576 55.803 0.153 0.000 0.797 353 Q CB 1.509 30.338 28.738 0.153 0.000 1.228 353 Q HN 0.126 nan 8.270 nan 0.000 0.466 354 E N 0.331 120.599 120.200 0.113 0.000 2.171 354 E HA -0.179 4.172 4.350 0.002 0.000 0.197 354 E C 0.427 177.098 176.600 0.119 0.000 0.997 354 E CA 1.279 57.685 56.400 0.011 0.000 0.810 354 E CB 0.177 29.707 29.700 -0.284 0.000 0.738 354 E HN 0.489 nan 8.360 nan 0.000 0.467 355 F N 0.183 120.134 119.950 0.002 0.000 2.750 355 F HA 0.260 4.788 4.527 0.002 0.000 0.297 355 F C 1.726 177.550 175.800 0.039 0.000 1.138 355 F CA -0.309 57.684 58.000 -0.012 0.000 1.346 355 F CB 0.524 39.497 39.000 -0.045 0.000 0.965 355 F HN -0.061 nan 8.300 nan 0.000 0.514 356 G N 0.514 109.402 108.800 0.146 0.000 2.459 356 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 356 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 356 G C 1.010 176.025 174.900 0.191 0.000 1.183 356 G CA 1.576 46.778 45.100 0.169 0.000 0.776 356 G HN 0.617 nan 8.290 nan 0.000 0.552 357 W N -1.304 119.960 121.300 -0.060 0.000 5.384 357 W HA 0.286 4.947 4.660 0.002 0.000 0.169 357 W C 1.789 178.242 176.519 -0.110 0.000 2.358 357 W CA 0.323 57.623 57.345 -0.075 0.000 2.043 357 W CB -0.694 28.762 29.460 -0.006 0.000 0.884 357 W HN 0.063 nan 8.180 nan 0.000 1.055 358 L N 2.276 123.364 121.223 -0.225 0.000 2.026 358 L HA -0.292 4.049 4.340 0.002 0.000 0.231 358 L C 2.139 178.699 176.870 -0.517 0.000 1.095 358 L CA 3.293 57.833 54.840 -0.501 0.000 0.810 358 L CB -1.268 40.824 42.059 0.054 0.000 0.909 358 L HN 0.279 nan 8.230 nan 0.000 0.444 359 I N -0.854 119.486 120.570 -0.383 0.000 2.142 359 I HA -0.227 3.944 4.170 0.002 0.000 0.240 359 I C -0.217 175.569 176.117 -0.553 0.000 1.078 359 I CA 1.578 62.633 61.300 -0.408 0.000 1.343 359 I CB -1.806 35.979 38.000 -0.358 0.000 1.046 359 I HN 0.282 nan 8.210 nan 0.000 0.405 360 P HA -0.185 nan 4.420 nan 0.000 0.216 360 P C 1.119 178.238 177.300 -0.302 0.000 1.153 360 P CA 1.252 63.923 63.100 -0.715 0.000 0.858 360 P CB -0.045 31.183 31.700 -0.786 0.000 0.789 364 M N 0.221 119.814 119.600 -0.012 0.000 2.561 364 M HA 0.158 4.639 4.480 0.002 0.000 0.238 364 M C 0.323 176.683 176.300 0.100 0.000 1.131 364 M CA 0.312 55.670 55.300 0.096 0.000 1.046 364 M CB 0.377 33.122 32.600 0.242 0.000 1.532 364 M HN 0.229 nan 8.290 nan 0.000 0.497 365 S N 0.423 116.162 115.700 0.065 0.000 3.791 365 S HA -0.164 4.307 4.470 0.002 0.000 0.393 365 S C -0.503 174.141 174.600 0.073 0.000 0.936 365 S CA 0.172 58.402 58.200 0.049 0.000 1.234 365 S CB -1.947 61.258 63.200 0.008 0.000 0.891 365 S HN 0.422 nan 8.310 nan 0.000 0.519 366 Y N 0.927 121.229 120.300 0.003 0.000 2.411 366 Y HA 0.271 4.822 4.550 0.002 0.000 0.333 366 Y C -1.057 174.874 175.900 0.052 0.000 1.186 366 Y CA -1.346 56.789 58.100 0.059 0.000 1.381 366 Y CB 0.291 38.812 38.460 0.101 0.000 1.273 366 Y HN 0.102 nan 8.280 nan 0.000 0.546 367 P HA -0.023 nan 4.420 nan 0.000 0.250 367 P C -0.244 177.115 177.300 0.098 0.000 1.239 367 P CA 0.865 63.997 63.100 0.054 0.000 0.756 367 P CB -0.111 31.588 31.700 -0.001 0.000 1.013 368 L N -0.090 121.235 121.223 0.170 0.000 2.672 368 L HA 0.086 4.427 4.340 0.002 0.000 0.238 368 L C 1.294 178.233 176.870 0.114 0.000 1.392 368 L CA 0.068 54.996 54.840 0.147 0.000 1.238 368 L CB -0.677 41.504 42.059 0.203 0.000 1.548 368 L HN 0.085 nan 8.230 nan 0.000 0.423 369 S N -2.522 113.229 115.700 0.084 0.000 2.524 369 S HA 0.037 4.508 4.470 0.002 0.000 0.216 369 S C 1.467 176.102 174.600 0.059 0.000 0.987 369 S CA -0.212 58.031 58.200 0.072 0.000 0.909 369 S CB 0.240 63.475 63.200 0.057 0.000 0.781 369 S HN 0.413 nan 8.310 nan 0.000 0.521 370 E N 1.420 121.652 120.200 0.053 0.000 2.230 370 E HA 0.122 4.473 4.350 0.002 0.000 0.192 370 E C 1.606 178.234 176.600 0.046 0.000 0.987 370 E CA 0.788 57.213 56.400 0.041 0.000 0.841 370 E CB -0.284 29.434 29.700 0.031 0.000 0.783 370 E HN 0.701 nan 8.360 nan 0.000 0.481 371 G N 1.779 110.616 108.800 0.061 0.000 2.179 371 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 371 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 371 G C 0.216 175.152 174.900 0.060 0.000 0.977 371 G CA 0.796 45.935 45.100 0.065 0.000 0.641 371 G HN 0.399 nan 8.290 nan 0.000 0.533 372 Q N -1.511 118.319 119.800 0.049 0.000 2.435 372 Q HA 0.860 5.201 4.340 0.002 0.000 0.282 372 Q C -1.736 174.276 176.000 0.022 0.000 1.020 372 Q CA -1.294 54.534 55.803 0.041 0.000 0.820 372 Q CB 2.243 31.001 28.738 0.034 0.000 1.436 372 Q HN 0.573 nan 8.270 nan 0.000 0.395 373 L N 1.658 122.890 121.223 0.014 0.000 2.434 373 L HA 0.520 4.862 4.340 0.002 0.000 0.260 373 L C -1.675 175.190 176.870 -0.008 0.000 0.983 373 L CA -0.139 54.685 54.840 -0.026 0.000 0.820 373 L CB 2.300 44.302 42.059 -0.096 0.000 1.361 373 L HN 0.918 nan 8.230 nan 0.000 0.410 374 D N 2.016 122.406 120.400 -0.017 0.000 2.392 374 D HA 0.205 4.846 4.640 0.002 0.000 0.246 374 D C -0.048 176.256 176.300 0.007 0.000 1.013 374 D CA -0.524 53.479 54.000 0.004 0.000 0.993 374 D CB 1.261 42.064 40.800 0.006 0.000 1.219 374 D HN 0.407 nan 8.370 nan 0.000 0.538 375 Q N 0.601 120.417 119.800 0.027 0.000 2.062 375 Q HA -0.209 4.132 4.340 0.002 0.000 0.209 375 Q C 1.856 177.878 176.000 0.037 0.000 0.996 375 Q CA 1.851 57.680 55.803 0.042 0.000 0.859 375 Q CB -0.274 28.489 28.738 0.041 0.000 0.920 375 Q HN 0.562 nan 8.270 nan 0.000 0.415 376 K N -0.450 119.964 120.400 0.023 0.000 2.025 376 K HA -0.061 4.260 4.320 0.002 0.000 0.207 376 K C 2.232 178.843 176.600 0.019 0.000 1.049 376 K CA 1.511 57.812 56.287 0.023 0.000 0.933 376 K CB -0.151 32.359 32.500 0.016 0.000 0.714 376 K HN 0.164 nan 8.250 nan 0.000 0.438 377 T N 1.184 115.735 114.554 -0.005 0.000 2.833 377 T HA -0.124 4.228 4.350 0.002 0.000 0.269 377 T C 1.941 176.597 174.700 -0.073 0.000 1.054 377 T CA 1.237 63.320 62.100 -0.030 0.000 1.135 377 T CB -0.193 68.644 68.868 -0.051 0.000 0.869 377 T HN 0.317 nan 8.240 nan 0.000 0.466 378 A N 1.745 124.507 122.820 -0.096 0.000 1.858 378 A HA -0.062 4.259 4.320 0.002 0.000 0.216 378 A C 2.339 179.986 177.584 0.107 0.000 1.190 378 A CA 1.530 53.470 52.037 -0.161 0.000 0.617 378 A CB -0.699 18.296 19.000 -0.009 0.000 0.827 378 A HN 0.447 nan 8.150 nan 0.000 0.443 379 M N -0.624 119.058 119.600 0.136 0.000 2.149 379 M HA -0.149 4.332 4.480 0.002 0.000 0.261 379 M C 2.511 178.942 176.300 0.217 0.000 1.064 379 M CA 1.740 57.151 55.300 0.185 0.000 1.102 379 M CB -0.423 32.244 32.600 0.111 0.000 1.369 379 M HN 0.543 nan 8.290 nan 0.000 0.408 380 S N 0.751 116.543 115.700 0.153 0.000 2.368 380 S HA -0.077 4.394 4.470 0.002 0.000 0.225 380 S C 1.800 176.535 174.600 0.225 0.000 1.030 380 S CA 1.038 59.345 58.200 0.178 0.000 0.999 380 S CB -0.103 63.154 63.200 0.095 0.000 0.844 380 S HN 0.412 nan 8.310 nan 0.000 0.459 381 L N 0.531 121.858 121.223 0.172 0.000 2.044 381 L HA 0.020 4.362 4.340 0.002 0.000 0.205 381 L C 2.404 179.541 176.870 0.445 0.000 1.075 381 L CA 0.792 55.774 54.840 0.236 0.000 0.747 381 L CB -0.417 41.705 42.059 0.106 0.000 0.903 381 L HN 0.347 nan 8.230 nan 0.000 0.435 382 L N -0.684 120.880 121.223 0.569 0.000 2.187 382 L HA -0.277 4.064 4.340 0.002 0.000 0.213 382 L C 2.056 179.202 176.870 0.460 0.000 1.100 382 L CA 1.764 56.917 54.840 0.522 0.000 0.765 382 L CB -0.591 41.763 42.059 0.491 0.000 0.904 382 L HN 0.371 nan 8.230 nan 0.000 0.437 383 W N 0.213 121.642 121.300 0.215 0.000 2.444 383 W HA -0.183 4.479 4.660 0.002 0.000 0.308 383 W C 2.094 178.718 176.519 0.175 0.000 1.183 383 W CA 0.803 58.254 57.345 0.176 0.000 1.340 383 W CB 0.072 29.597 29.460 0.107 0.000 1.138 383 W HN 0.019 nan 8.180 nan 0.000 0.510 384 K N 0.475 120.886 120.400 0.019 0.000 2.362 384 K HA -0.078 4.243 4.320 0.002 0.000 0.200 384 K C 1.632 178.193 176.600 -0.064 0.000 1.046 384 K CA 1.231 57.425 56.287 -0.154 0.000 0.952 384 K CB -0.122 32.343 32.500 -0.057 0.000 0.753 384 K HN -0.065 nan 8.250 nan 0.000 0.466 385 S N 0.299 116.049 115.700 0.083 0.000 2.631 385 S HA -0.018 4.454 4.470 0.002 0.000 0.217 385 S C 0.951 175.579 174.600 0.047 0.000 0.958 385 S CA -0.239 58.039 58.200 0.130 0.000 0.920 385 S CB -0.231 63.113 63.200 0.240 0.000 0.776 385 S HN 0.316 nan 8.310 nan 0.000 0.517 386 Y N 4.033 124.239 120.300 -0.156 0.000 2.069 386 Y HA -0.184 4.368 4.550 0.002 0.000 0.278 386 Y C -0.814 175.006 175.900 -0.132 0.000 1.175 386 Y CA 1.889 59.878 58.100 -0.186 0.000 1.134 386 Y CB -1.255 36.926 38.460 -0.466 0.000 0.965 386 Y HN 0.247 nan 8.280 nan 0.000 0.498 387 P HA -0.175 nan 4.420 nan 0.000 0.226 387 P C 1.304 178.514 177.300 -0.150 0.000 1.146 387 P CA 1.668 64.707 63.100 -0.102 0.000 0.773 387 P CB -0.086 31.606 31.700 -0.012 0.000 0.772 388 L N -0.909 120.231 121.223 -0.139 0.000 2.286 388 L HA 0.023 4.364 4.340 0.002 0.000 0.203 388 L C 2.421 179.133 176.870 -0.264 0.000 1.068 388 L CA 0.695 55.438 54.840 -0.161 0.000 0.811 388 L CB -0.265 41.745 42.059 -0.083 0.000 0.989 388 L HN -0.165 nan 8.230 nan 0.000 0.467 389 V N -5.972 113.785 119.914 -0.263 0.000 3.621 389 V HA 0.107 4.228 4.120 0.002 0.000 0.263 389 V C 1.190 177.116 176.094 -0.280 0.000 1.272 389 V CA -0.465 61.670 62.300 -0.274 0.000 1.080 389 V CB -0.220 31.470 31.823 -0.222 0.000 0.816 389 V HN 0.482 nan 8.190 nan 0.000 0.451 390 C N 1.355 120.364 119.300 -0.486 0.000 4.235 390 C HA -0.178 4.283 4.460 0.002 0.000 0.301 390 C C 0.612 175.449 174.990 -0.256 0.000 1.409 390 C CA 0.192 58.745 59.018 -0.777 0.000 2.024 390 C CB -3.012 24.380 27.740 -0.581 0.000 1.286 390 C HN 0.666 nan 8.230 nan 0.000 0.746 391 I N 1.124 121.754 120.570 0.099 0.000 2.315 391 I HA 0.481 4.652 4.170 0.002 0.000 0.291 391 I C 1.035 177.546 176.117 0.656 0.000 1.006 391 I CA 0.043 61.620 61.300 0.460 0.000 1.265 391 I CB 1.016 39.267 38.000 0.418 0.000 1.387 391 I HN 0.471 nan 8.210 nan 0.000 0.475 392 A N 6.050 129.198 122.820 0.546 0.000 2.547 392 A HA -0.005 4.316 4.320 0.002 0.000 0.233 392 A C 1.377 179.134 177.584 0.288 0.000 1.067 392 A CA 0.079 52.388 52.037 0.454 0.000 0.763 392 A CB 0.173 19.334 19.000 0.269 0.000 1.007 392 A HN 0.909 nan 8.150 nan 0.000 0.506 393 K N 0.149 120.532 120.400 -0.028 0.000 2.288 393 K HA -0.126 4.196 4.320 0.002 0.000 0.201 393 K C 1.671 178.147 176.600 -0.206 0.000 1.048 393 K CA 1.547 57.564 56.287 -0.450 0.000 0.956 393 K CB -0.010 31.786 32.500 -1.174 0.000 0.746 393 K HN 0.887 nan 8.250 nan 0.000 0.461 394 E N 0.352 120.500 120.200 -0.087 0.000 2.285 394 E HA -0.141 4.210 4.350 0.002 0.000 0.194 394 E C 1.630 178.232 176.600 0.002 0.000 0.997 394 E CA 0.610 56.982 56.400 -0.047 0.000 0.845 394 E CB -0.092 29.595 29.700 -0.022 0.000 0.782 394 E HN 0.315 nan 8.360 nan 0.000 0.491 395 L N 0.660 121.915 121.223 0.052 0.000 2.375 395 L HA -0.001 4.340 4.340 0.002 0.000 0.215 395 L C 2.394 179.318 176.870 0.090 0.000 1.108 395 L CA -0.113 54.767 54.840 0.067 0.000 0.830 395 L CB -0.307 41.813 42.059 0.101 0.000 0.959 395 L HN 0.077 nan 8.230 nan 0.000 0.457 396 I N 0.866 121.503 120.570 0.112 0.000 2.113 396 I HA -0.243 3.928 4.170 0.002 0.000 0.242 396 I C 0.071 176.254 176.117 0.111 0.000 1.057 396 I CA 2.213 63.599 61.300 0.144 0.000 1.314 396 I CB -2.453 35.621 38.000 0.123 0.000 1.022 396 I HN 0.187 nan 8.210 nan 0.000 0.408 397 P HA -0.191 nan 4.420 nan 0.000 0.214 397 P C 1.794 179.133 177.300 0.066 0.000 1.163 397 P CA 1.594 64.726 63.100 0.053 0.000 0.889 397 P CB -0.050 31.664 31.700 0.023 0.000 0.790 398 E N -0.711 119.527 120.200 0.063 0.000 2.077 398 E HA -0.193 4.159 4.350 0.002 0.000 0.193 398 E C 1.948 178.624 176.600 0.127 0.000 0.989 398 E CA 1.177 57.625 56.400 0.080 0.000 0.800 398 E CB -0.466 29.273 29.700 0.065 0.000 0.746 398 E HN 0.040 nan 8.360 nan 0.000 0.452 399 A N 0.340 123.241 122.820 0.135 0.000 1.858 399 A HA -0.179 4.142 4.320 0.002 0.000 0.216 399 A C 2.400 180.054 177.584 0.116 0.000 1.190 399 A CA 2.171 54.288 52.037 0.133 0.000 0.617 399 A CB -1.073 18.026 19.000 0.165 0.000 0.827 399 A HN 0.326 nan 8.150 nan 0.000 0.443 400 T N -0.398 114.244 114.554 0.146 0.000 2.759 400 T HA -0.143 4.208 4.350 0.002 0.000 0.269 400 T C 1.872 176.654 174.700 0.138 0.000 1.042 400 T CA 1.730 63.933 62.100 0.173 0.000 1.140 400 T CB -0.225 68.752 68.868 0.182 0.000 0.864 400 T HN 0.588 nan 8.240 nan 0.000 0.455 401 E N 1.419 121.671 120.200 0.088 0.000 2.072 401 E HA -0.098 4.253 4.350 0.002 0.000 0.191 401 E C 2.087 178.688 176.600 0.003 0.000 0.985 401 E CA 1.206 57.634 56.400 0.047 0.000 0.801 401 E CB -0.208 29.510 29.700 0.030 0.000 0.750 401 E HN 0.256 nan 8.360 nan 0.000 0.452 402 K N -1.095 119.275 120.400 -0.050 0.000 2.147 402 K HA -0.127 4.194 4.320 0.002 0.000 0.205 402 K C 1.489 177.993 176.600 -0.159 0.000 1.049 402 K CA 1.392 57.535 56.287 -0.240 0.000 0.936 402 K CB -0.342 31.722 32.500 -0.726 0.000 0.722 402 K HN 0.226 nan 8.250 nan 0.000 0.446 403 Y N -0.566 119.635 120.300 -0.165 0.000 2.314 403 Y HA 0.201 4.752 4.550 0.002 0.000 0.294 403 Y C 1.681 177.584 175.900 0.006 0.000 1.139 403 Y CA 0.680 58.742 58.100 -0.064 0.000 1.162 403 Y CB 0.132 38.603 38.460 0.020 0.000 1.121 403 Y HN -0.133 nan 8.280 nan 0.000 0.529 404 L N -1.284 120.069 121.223 0.216 0.000 2.446 404 L HA 0.134 4.475 4.340 0.002 0.000 0.219 404 L C 2.233 179.153 176.870 0.083 0.000 1.116 404 L CA 0.870 55.803 54.840 0.155 0.000 0.844 404 L CB -0.879 41.286 42.059 0.176 0.000 0.970 404 L HN 0.267 nan 8.230 nan 0.000 0.457 405 G N 0.429 109.262 108.800 0.055 0.000 2.625 405 G HA2 -0.113 3.848 3.960 0.002 0.000 0.214 405 G HA3 -0.113 3.848 3.960 0.002 0.000 0.214 405 G C 1.530 176.433 174.900 0.005 0.000 1.132 405 G CA 0.624 45.738 45.100 0.023 0.000 0.782 405 G HN 0.451 nan 8.290 nan 0.000 0.538 406 G N 0.204 109.004 108.800 0.001 0.000 2.446 406 G HA2 0.084 4.045 3.960 0.002 0.000 0.217 406 G HA3 0.084 4.045 3.960 0.002 0.000 0.217 406 G C 1.042 175.942 174.900 0.001 0.000 1.168 406 G CA 1.702 46.794 45.100 -0.013 0.000 0.771 406 G HN 0.778 nan 8.290 nan 0.000 0.551 407 T N -4.373 110.191 114.554 0.017 0.000 2.742 407 T HA 0.529 4.880 4.350 0.002 0.000 0.282 407 T C -0.137 174.577 174.700 0.025 0.000 1.025 407 T CA -0.359 61.752 62.100 0.019 0.000 1.020 407 T CB 2.062 70.943 68.868 0.022 0.000 1.317 407 T HN -0.095 nan 8.240 nan 0.000 0.538 408 D N -0.435 119.978 120.400 0.022 0.000 2.417 408 D HA 0.080 4.722 4.640 0.002 0.000 0.207 408 D C -0.050 176.266 176.300 0.026 0.000 1.075 408 D CA 0.022 54.036 54.000 0.022 0.000 0.851 408 D CB 0.229 41.039 40.800 0.016 0.000 0.976 408 D HN 0.594 nan 8.370 nan 0.000 0.505 409 D N 2.103 122.519 120.400 0.028 0.000 2.389 409 D HA -0.045 4.596 4.640 0.002 0.000 0.263 409 D C 1.371 177.694 176.300 0.038 0.000 1.255 409 D CA 0.300 54.318 54.000 0.030 0.000 0.914 409 D CB 1.110 41.928 40.800 0.030 0.000 1.116 409 D HN 0.063 nan 8.370 nan 0.000 0.502 410 T N 0.691 115.266 114.554 0.034 0.000 2.803 410 T HA -0.149 4.202 4.350 0.002 0.000 0.269 410 T C 2.012 176.740 174.700 0.048 0.000 1.052 410 T CA 0.691 62.813 62.100 0.037 0.000 1.136 410 T CB -0.151 68.733 68.868 0.027 0.000 0.864 410 T HN 0.269 nan 8.240 nan 0.000 0.467 411 V N 1.551 121.493 119.914 0.047 0.000 2.548 411 V HA -0.078 4.043 4.120 0.002 0.000 0.249 411 V C 2.683 178.821 176.094 0.073 0.000 1.055 411 V CA 1.447 63.781 62.300 0.057 0.000 1.065 411 V CB -0.510 31.342 31.823 0.047 0.000 0.681 411 V HN 0.500 nan 8.190 nan 0.000 0.462 412 K N 0.062 120.503 120.400 0.068 0.000 2.148 412 K HA -0.130 4.191 4.320 0.002 0.000 0.204 412 K C 2.184 178.849 176.600 0.108 0.000 1.050 412 K CA 1.082 57.416 56.287 0.079 0.000 0.942 412 K CB -0.153 32.383 32.500 0.060 0.000 0.724 412 K HN 0.414 nan 8.250 nan 0.000 0.446 413 K N 1.088 121.551 120.400 0.104 0.000 2.147 413 K HA -0.150 4.171 4.320 0.002 0.000 0.205 413 K C 2.120 178.832 176.600 0.187 0.000 1.049 413 K CA 0.978 57.346 56.287 0.137 0.000 0.936 413 K CB 0.021 32.580 32.500 0.098 0.000 0.722 413 K HN 0.088 nan 8.250 nan 0.000 0.446 414 K N 1.522 122.013 120.400 0.152 0.000 1.973 414 K HA -0.197 4.124 4.320 0.002 0.000 0.212 414 K C 1.335 178.095 176.600 0.267 0.000 1.047 414 K CA 2.017 58.417 56.287 0.187 0.000 0.937 414 K CB -0.085 32.496 32.500 0.135 0.000 0.721 414 K HN 0.010 nan 8.250 nan 0.000 0.440 415 D N 1.120 121.641 120.400 0.202 0.000 2.149 415 D HA -0.169 4.472 4.640 0.002 0.000 0.198 415 D C 2.080 178.517 176.300 0.229 0.000 0.990 415 D CA 0.972 55.092 54.000 0.200 0.000 0.839 415 D CB -0.148 40.739 40.800 0.144 0.000 0.948 415 D HN 0.286 nan 8.370 nan 0.000 0.460 416 L N -0.364 121.002 121.223 0.238 0.000 2.217 416 L HA -0.088 4.253 4.340 0.002 0.000 0.211 416 L C 2.226 179.307 176.870 0.352 0.000 1.107 416 L CA 0.328 55.335 54.840 0.277 0.000 0.783 416 L CB -0.212 41.989 42.059 0.238 0.000 0.919 416 L HN -0.047 nan 8.230 nan 0.000 0.442 417 F N 0.394 120.452 119.950 0.179 0.000 2.206 417 F HA -0.140 4.389 4.527 0.002 0.000 0.298 417 F C 2.059 177.932 175.800 0.122 0.000 1.090 417 F CA 1.292 59.375 58.000 0.140 0.000 1.323 417 F CB -0.017 39.068 39.000 0.141 0.000 1.028 417 F HN -0.121 nan 8.300 nan 0.000 0.492 418 L N -0.151 121.216 121.223 0.240 0.000 2.201 418 L HA -0.168 4.173 4.340 0.002 0.000 0.212 418 L C 1.920 178.854 176.870 0.106 0.000 1.105 418 L CA 1.028 55.987 54.840 0.200 0.000 0.775 418 L CB -0.711 41.533 42.059 0.309 0.000 0.913 418 L HN 0.097 nan 8.230 nan 0.000 0.440 419 D N -0.076 120.418 120.400 0.158 0.000 2.149 419 D HA -0.143 4.498 4.640 0.002 0.000 0.201 419 D C 2.177 178.568 176.300 0.152 0.000 0.972 419 D CA 0.644 54.771 54.000 0.211 0.000 0.835 419 D CB 0.019 41.003 40.800 0.308 0.000 0.966 419 D HN 0.110 nan 8.370 nan 0.000 0.476 420 L N 1.542 122.731 121.223 -0.057 0.000 1.956 420 L HA -0.189 4.152 4.340 0.002 0.000 0.216 420 L C 2.280 178.878 176.870 -0.452 0.000 1.073 420 L CA 1.553 56.045 54.840 -0.580 0.000 0.762 420 L CB -1.061 40.596 42.059 -0.670 0.000 0.889 420 L HN -0.003 nan 8.230 nan 0.000 0.433 421 I N 0.138 120.368 120.570 -0.566 0.000 2.127 421 I HA -0.305 3.866 4.170 0.002 0.000 0.241 421 I C 2.780 178.626 176.117 -0.451 0.000 1.075 421 I CA 1.374 62.265 61.300 -0.683 0.000 1.334 421 I CB -0.611 36.683 38.000 -1.177 0.000 1.040 421 I HN 0.352 nan 8.210 nan 0.000 0.405 422 A N 0.484 123.175 122.820 -0.214 0.000 1.958 422 A HA -0.293 4.028 4.320 0.002 0.000 0.221 422 A C 1.940 179.589 177.584 0.108 0.000 1.178 422 A CA 2.421 54.517 52.037 0.097 0.000 0.642 422 A CB -0.673 18.430 19.000 0.171 0.000 0.816 422 A HN 0.405 nan 8.150 nan 0.000 0.453 423 D N -0.586 119.818 120.400 0.007 0.000 2.123 423 D HA -0.059 4.583 4.640 0.002 0.000 0.200 423 D C 2.092 178.250 176.300 -0.237 0.000 0.976 423 D CA 1.380 55.381 54.000 0.002 0.000 0.831 423 D CB -0.389 40.528 40.800 0.195 0.000 0.974 423 D HN 0.239 nan 8.370 nan 0.000 0.469 424 V N 0.963 120.574 119.914 -0.506 0.000 2.427 424 V HA -0.198 3.923 4.120 0.002 0.000 0.248 424 V C 2.404 178.226 176.094 -0.453 0.000 1.051 424 V CA 1.258 63.159 62.300 -0.664 0.000 1.048 424 V CB -0.348 30.983 31.823 -0.819 0.000 0.666 424 V HN 0.218 nan 8.190 nan 0.000 0.456 425 M N -1.817 117.509 119.600 -0.457 0.000 2.287 425 M HA 0.093 4.574 4.480 0.002 0.000 0.266 425 M C 1.776 177.553 176.300 -0.872 0.000 1.079 425 M CA 1.881 56.749 55.300 -0.720 0.000 1.146 425 M CB -0.032 31.992 32.600 -0.961 0.000 1.374 425 M HN 0.387 nan 8.290 nan 0.000 0.435 426 F N -1.605 118.276 119.950 -0.115 0.000 2.496 426 F HA 0.365 4.893 4.527 0.002 0.000 0.274 426 F C 2.350 178.107 175.800 -0.072 0.000 0.924 426 F CA 0.144 58.105 58.000 -0.064 0.000 1.147 426 F CB -1.341 37.659 39.000 0.001 0.000 0.969 426 F HN 0.024 nan 8.300 nan 0.000 0.749 427 G N 1.394 110.288 108.800 0.156 0.000 2.679 427 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 427 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 427 G C 1.693 176.608 174.900 0.024 0.000 1.267 427 G CA 2.142 47.284 45.100 0.071 0.000 0.799 427 G HN 0.160 nan 8.290 nan 0.000 0.606 428 V N 2.354 122.277 119.914 0.016 0.000 2.295 428 V HA -0.123 3.998 4.120 0.002 0.000 0.246 428 V C 0.459 176.550 176.094 -0.005 0.000 1.049 428 V CA 2.382 64.702 62.300 0.034 0.000 1.024 428 V CB -1.365 30.489 31.823 0.051 0.000 0.648 428 V HN 0.304 nan 8.190 nan 0.000 0.447 429 P HA -0.132 nan 4.420 nan 0.000 0.214 429 P C 2.082 179.346 177.300 -0.060 0.000 1.163 429 P CA 2.020 65.075 63.100 -0.075 0.000 0.889 429 P CB -0.126 31.491 31.700 -0.139 0.000 0.790 430 S N -0.788 114.876 115.700 -0.060 0.000 2.359 430 S HA -0.130 4.341 4.470 0.002 0.000 0.224 430 S C 2.008 176.522 174.600 -0.143 0.000 1.035 430 S CA 1.419 59.560 58.200 -0.099 0.000 1.018 430 S CB -1.292 61.851 63.200 -0.096 0.000 0.876 430 S HN -0.058 nan 8.310 nan 0.000 0.448 431 V N 1.879 121.729 119.914 -0.108 0.000 2.427 431 V HA -0.130 3.991 4.120 0.002 0.000 0.248 431 V C 2.014 178.087 176.094 -0.034 0.000 1.051 431 V CA 1.370 63.606 62.300 -0.108 0.000 1.048 431 V CB -0.634 31.172 31.823 -0.028 0.000 0.666 431 V HN 0.448 nan 8.190 nan 0.000 0.456 432 I N -0.533 120.039 120.570 0.002 0.000 2.226 432 I HA -0.207 3.964 4.170 0.002 0.000 0.245 432 I C 2.394 178.530 176.117 0.031 0.000 1.100 432 I CA 1.173 62.495 61.300 0.037 0.000 1.374 432 I CB -0.393 37.628 38.000 0.035 0.000 1.057 432 I HN 0.145 nan 8.210 nan 0.000 0.413 433 V N 1.091 121.002 119.914 -0.006 0.000 2.287 433 V HA -0.328 3.793 4.120 0.002 0.000 0.248 433 V C 2.735 178.844 176.094 0.024 0.000 1.053 433 V CA 2.118 64.428 62.300 0.017 0.000 1.027 433 V CB -0.986 30.828 31.823 -0.016 0.000 0.646 433 V HN 0.506 nan 8.190 nan 0.000 0.447 434 A N -0.176 122.579 122.820 -0.109 0.000 1.883 434 A HA -0.253 4.068 4.320 0.002 0.000 0.217 434 A C 2.353 179.995 177.584 0.097 0.000 1.186 434 A CA 2.032 53.970 52.037 -0.165 0.000 0.624 434 A CB -0.550 18.089 19.000 -0.601 0.000 0.822 434 A HN 0.510 nan 8.150 nan 0.000 0.444 435 R N -0.322 120.278 120.500 0.166 0.000 2.083 435 R HA -0.134 4.207 4.340 0.002 0.000 0.237 435 R C 2.034 178.446 176.300 0.187 0.000 1.137 435 R CA 1.585 57.854 56.100 0.282 0.000 0.951 435 R CB -0.454 29.979 30.300 0.222 0.000 0.851 435 R HN 0.571 nan 8.270 nan 0.000 0.434 436 N N -0.059 118.729 118.700 0.148 0.000 2.166 436 N HA -0.185 4.556 4.740 0.002 0.000 0.186 436 N C 1.737 177.342 175.510 0.158 0.000 1.019 436 N CA 1.264 54.391 53.050 0.129 0.000 0.856 436 N CB -0.251 38.303 38.487 0.112 0.000 0.993 436 N HN 0.344 nan 8.380 nan 0.000 0.426 437 H N 1.524 120.666 119.070 0.119 0.000 2.357 437 H HA 0.035 4.592 4.556 0.002 0.000 0.301 437 H C 2.283 177.681 175.328 0.118 0.000 1.082 437 H CA 1.520 57.655 56.048 0.145 0.000 1.342 437 H CB 0.075 29.976 29.762 0.231 0.000 1.389 437 H HN 0.070 nan 8.280 nan 0.000 0.511 438 R N 0.348 120.946 120.500 0.164 0.000 2.070 438 R HA -0.130 4.211 4.340 0.002 0.000 0.233 438 R C 1.226 177.535 176.300 0.015 0.000 1.137 438 R CA 1.983 58.139 56.100 0.094 0.000 0.945 438 R CB -0.219 30.200 30.300 0.198 0.000 0.845 438 R HN 0.373 nan 8.270 nan 0.000 0.430 439 D N 0.445 120.870 120.400 0.042 0.000 2.263 439 D HA -0.111 4.530 4.640 0.002 0.000 0.208 439 D C 1.502 177.795 176.300 -0.012 0.000 0.971 439 D CA 1.243 55.252 54.000 0.016 0.000 0.867 439 D CB -0.075 40.746 40.800 0.036 0.000 0.929 439 D HN 0.432 nan 8.370 nan 0.000 0.492 440 A N -0.231 122.568 122.820 -0.035 0.000 2.167 440 A HA 0.323 4.644 4.320 0.002 0.000 0.214 440 A C 1.877 179.402 177.584 -0.099 0.000 1.151 440 A CA 1.360 53.361 52.037 -0.059 0.000 0.735 440 A CB -0.097 18.861 19.000 -0.071 0.000 0.802 440 A HN 0.282 nan 8.150 nan 0.000 0.467 441 G N -2.766 105.966 108.800 -0.114 0.000 2.163 441 G HA2 0.189 4.150 3.960 0.002 0.000 0.213 441 G HA3 0.189 4.150 3.960 0.002 0.000 0.213 441 G C 0.244 175.055 174.900 -0.149 0.000 0.991 441 G CA 0.161 45.197 45.100 -0.108 0.000 0.653 441 G HN 1.532 nan 8.290 nan 0.000 0.518 442 A N 0.233 122.894 122.820 -0.265 0.000 2.312 442 A HA 0.844 5.165 4.320 0.002 0.000 0.328 442 A C -2.391 175.145 177.584 -0.081 0.000 1.158 442 A CA -1.615 50.271 52.037 -0.252 0.000 0.821 442 A CB 0.980 19.687 19.000 -0.488 0.000 1.170 442 A HN 0.048 nan 8.150 nan 0.000 0.490 443 P HA 0.142 nan 4.420 nan 0.000 0.258 443 P C -0.431 177.014 177.300 0.242 0.000 1.187 443 P CA 0.910 64.076 63.100 0.111 0.000 0.767 443 P CB 0.446 32.250 31.700 0.172 0.000 0.770 444 T N 3.482 118.079 114.554 0.072 0.000 2.912 444 T HA 0.593 4.944 4.350 0.002 0.000 0.288 444 T C -0.919 173.642 174.700 -0.232 0.000 1.030 444 T CA -0.225 61.952 62.100 0.127 0.000 1.020 444 T CB 0.829 69.844 68.868 0.246 0.000 1.056 444 T HN 0.117 nan 8.240 nan 0.000 0.480 445 Y N 0.632 120.913 120.300 -0.031 0.000 2.513 445 Y HA 0.609 5.161 4.550 0.002 0.000 0.340 445 Y C -0.209 175.667 175.900 -0.040 0.000 1.055 445 Y CA -1.015 57.030 58.100 -0.092 0.000 1.020 445 Y CB 1.969 40.100 38.460 -0.548 0.000 1.301 445 Y HN 0.372 nan 8.280 nan 0.000 0.453 446 M N 3.348 123.188 119.600 0.400 0.000 2.644 446 M HA 0.564 5.045 4.480 0.002 0.000 0.304 446 M C -1.609 175.035 176.300 0.574 0.000 1.215 446 M CA -1.029 54.415 55.300 0.239 0.000 0.871 446 M CB 3.209 35.744 32.600 -0.108 0.000 1.740 446 M HN 0.753 nan 8.290 nan 0.000 0.464 447 Y N -1.384 119.063 120.300 0.247 0.000 2.609 447 Y HA 0.685 5.236 4.550 0.002 0.000 0.336 447 Y C -1.660 174.327 175.900 0.146 0.000 1.129 447 Y CA -0.987 57.223 58.100 0.183 0.000 1.040 447 Y CB 1.520 40.054 38.460 0.124 0.000 1.310 447 Y HN 0.699 nan 8.280 nan 0.000 0.460 448 E N 2.876 123.267 120.200 0.318 0.000 2.279 448 E HA 0.292 4.644 4.350 0.002 0.000 0.252 448 E C -2.142 174.684 176.600 0.377 0.000 0.894 448 E CA -0.816 55.715 56.400 0.217 0.000 0.785 448 E CB 1.072 30.862 29.700 0.150 0.000 1.237 448 E HN 0.644 nan 8.360 nan 0.000 0.418 449 F N 3.888 124.033 119.950 0.325 0.000 2.444 449 F HA 0.173 4.701 4.527 0.002 0.000 0.360 449 F C -0.089 175.835 175.800 0.206 0.000 1.106 449 F CA 0.098 58.269 58.000 0.285 0.000 1.170 449 F CB 0.850 40.049 39.000 0.333 0.000 1.113 449 F HN 0.432 nan 8.300 nan 0.000 0.521 450 Q N 7.171 126.799 119.800 -0.286 0.000 2.558 450 Q HA 0.281 4.622 4.340 0.002 0.000 0.252 450 Q C -2.175 173.678 176.000 -0.245 0.000 1.015 450 Q CA -0.570 55.142 55.803 -0.152 0.000 0.720 450 Q CB 0.817 29.534 28.738 -0.035 0.000 1.215 450 Q HN 0.803 nan 8.270 nan 0.000 0.500 451 Y N 0.826 120.884 120.300 -0.403 0.000 2.604 451 Y HA 0.370 4.921 4.550 0.002 0.000 0.331 451 Y C -1.871 174.029 175.900 -0.001 0.000 1.158 451 Y CA -0.894 57.043 58.100 -0.272 0.000 1.056 451 Y CB 1.557 39.726 38.460 -0.486 0.000 1.330 451 Y HN 0.486 nan 8.280 nan 0.000 0.457 452 R N 6.434 126.664 120.500 -0.450 0.000 2.310 452 R HA 0.471 4.812 4.340 0.002 0.000 0.316 452 R C -2.814 173.361 176.300 -0.208 0.000 1.004 452 R CA -2.072 53.907 56.100 -0.201 0.000 0.900 452 R CB 0.999 31.155 30.300 -0.239 0.000 1.152 452 R HN 0.400 nan 8.270 nan 0.000 0.513 453 P HA -0.044 nan 4.420 nan 0.000 0.265 453 P C 0.282 177.435 177.300 -0.245 0.000 1.193 453 P CA 0.161 63.292 63.100 0.051 0.000 0.765 453 P CB 1.412 33.115 31.700 0.005 0.000 0.823 454 S N 1.656 117.090 115.700 -0.444 0.000 2.547 454 S HA -0.093 4.378 4.470 0.002 0.000 0.235 454 S C 1.052 175.282 174.600 -0.616 0.000 0.980 454 S CA 0.469 58.334 58.200 -0.558 0.000 0.941 454 S CB -1.108 61.698 63.200 -0.656 0.000 0.763 454 S HN 0.393 nan 8.310 nan 0.000 0.532 455 F N 2.168 121.918 119.950 -0.335 0.000 2.692 455 F HA 0.390 4.918 4.527 0.002 0.000 0.303 455 F C 1.191 176.758 175.800 -0.389 0.000 1.114 455 F CA -0.590 57.175 58.000 -0.391 0.000 1.361 455 F CB -0.388 38.267 39.000 -0.575 0.000 1.063 455 F HN 0.026 nan 8.300 nan 0.000 0.550 456 S N -0.003 115.570 115.700 -0.211 0.000 2.584 456 S HA 0.062 4.533 4.470 0.002 0.000 0.270 456 S C 0.575 175.117 174.600 -0.097 0.000 1.346 456 S CA -0.579 57.546 58.200 -0.124 0.000 1.018 456 S CB 0.895 64.004 63.200 -0.152 0.000 0.899 456 S HN 0.278 nan 8.310 nan 0.000 0.542 457 S N 0.361 116.013 115.700 -0.081 0.000 2.572 457 S HA 0.014 4.485 4.470 0.002 0.000 0.279 457 S C 0.809 175.271 174.600 -0.229 0.000 1.341 457 S CA -0.572 57.572 58.200 -0.093 0.000 1.043 457 S CB 0.160 63.365 63.200 0.009 0.000 0.887 457 S HN 0.624 nan 8.310 nan 0.000 0.516 458 D N 3.475 123.791 120.400 -0.140 0.000 2.219 458 D HA -0.081 4.560 4.640 0.002 0.000 0.205 458 D C 1.517 177.694 176.300 -0.205 0.000 0.970 458 D CA 1.286 55.196 54.000 -0.151 0.000 0.851 458 D CB -0.076 40.675 40.800 -0.082 0.000 0.943 458 D HN 0.624 nan 8.370 nan 0.000 0.488 459 M N 0.294 119.770 119.600 -0.207 0.000 2.659 459 M HA -0.033 4.448 4.480 0.002 0.000 0.243 459 M C 0.953 176.906 176.300 -0.579 0.000 1.111 459 M CA 0.426 55.610 55.300 -0.192 0.000 1.070 459 M CB 0.116 32.765 32.600 0.081 0.000 1.525 459 M HN -0.238 nan 8.290 nan 0.000 0.517 460 K N 3.172 122.979 120.400 -0.989 0.000 2.276 460 K HA 0.232 4.553 4.320 0.002 0.000 0.285 460 K C -2.298 173.913 176.600 -0.649 0.000 1.062 460 K CA -1.788 53.637 56.287 -1.435 0.000 0.918 460 K CB 0.838 32.507 32.500 -1.386 0.000 1.055 460 K HN -0.100 nan 8.250 nan 0.000 0.477 461 P HA -0.044 nan 4.420 nan 0.000 0.264 461 P C -0.558 176.631 177.300 -0.185 0.000 1.183 461 P CA 0.211 63.177 63.100 -0.223 0.000 0.763 461 P CB 0.677 32.310 31.700 -0.112 0.000 0.807 462 K N 1.126 121.438 120.400 -0.148 0.000 2.442 462 K HA -0.087 4.234 4.320 0.002 0.000 0.198 462 K C 1.792 178.333 176.600 -0.099 0.000 1.044 462 K CA 1.753 57.962 56.287 -0.131 0.000 0.948 462 K CB -0.457 31.974 32.500 -0.116 0.000 0.762 462 K HN 0.630 nan 8.250 nan 0.000 0.472 463 T N -1.983 112.529 114.554 -0.070 0.000 3.043 463 T HA 0.025 4.376 4.350 0.002 0.000 0.263 463 T C 0.897 175.584 174.700 -0.021 0.000 1.094 463 T CA -0.087 61.989 62.100 -0.039 0.000 1.127 463 T CB -0.090 68.770 68.868 -0.014 0.000 0.905 463 T HN -0.181 nan 8.240 nan 0.000 0.490 464 V N 2.699 122.602 119.914 -0.018 0.000 2.446 464 V HA 0.341 4.462 4.120 0.002 0.000 0.276 464 V C 0.043 176.146 176.094 0.016 0.000 1.030 464 V CA -0.139 62.178 62.300 0.028 0.000 1.033 464 V CB -0.197 31.665 31.823 0.065 0.000 0.993 464 V HN 0.462 nan 8.190 nan 0.000 0.477 465 I N 3.900 124.491 120.570 0.034 0.000 2.466 465 I HA 0.630 4.801 4.170 0.002 0.000 0.289 465 I C 0.793 176.964 176.117 0.090 0.000 1.026 465 I CA -0.409 60.903 61.300 0.020 0.000 1.078 465 I CB 1.832 39.810 38.000 -0.038 0.000 1.249 465 I HN 0.776 nan 8.210 nan 0.000 0.429 466 G N 3.668 112.563 108.800 0.159 0.000 2.303 466 G HA2 -0.216 3.745 3.960 0.002 0.000 0.260 466 G HA3 -0.216 3.745 3.960 0.002 0.000 0.260 466 G C -0.364 174.694 174.900 0.263 0.000 1.106 466 G CA -0.197 45.061 45.100 0.263 0.000 0.900 466 G HN 0.702 nan 8.290 nan 0.000 0.495 467 D N -0.760 119.803 120.400 0.272 0.000 2.377 467 D HA 0.383 5.024 4.640 0.002 0.000 0.245 467 D C 0.940 177.420 176.300 0.301 0.000 1.196 467 D CA -0.420 53.749 54.000 0.282 0.000 0.962 467 D CB 0.381 41.378 40.800 0.328 0.000 1.127 467 D HN 0.374 nan 8.370 nan 0.000 0.471 468 H N -0.282 118.889 119.070 0.168 0.000 3.034 468 H HA 0.284 4.842 4.556 0.002 0.000 0.324 468 H C 1.355 176.837 175.328 0.258 0.000 1.015 468 H CA 1.754 57.875 56.048 0.122 0.000 1.429 468 H CB 0.135 29.945 29.762 0.079 0.000 1.429 468 H HN 0.593 nan 8.280 nan 0.000 0.585 469 G N 4.313 112.962 108.800 -0.252 0.000 2.168 469 G HA2 -0.337 3.624 3.960 0.002 0.000 0.263 469 G HA3 -0.337 3.624 3.960 0.002 0.000 0.263 469 G C 1.072 175.963 174.900 -0.015 0.000 0.977 469 G CA 0.592 45.516 45.100 -0.294 0.000 0.659 469 G HN 0.685 nan 8.290 nan 0.000 0.533 470 D N 0.654 121.169 120.400 0.191 0.000 2.264 470 D HA -0.019 4.622 4.640 0.002 0.000 0.208 470 D C 2.392 178.781 176.300 0.148 0.000 0.966 470 D CA 1.259 55.495 54.000 0.394 0.000 0.864 470 D CB -0.020 41.079 40.800 0.499 0.000 0.933 470 D HN 0.713 nan 8.370 nan 0.000 0.499 471 E N 1.065 121.023 120.200 -0.403 0.000 2.427 471 E HA -0.096 4.255 4.350 0.002 0.000 0.196 471 E C 2.070 178.356 176.600 -0.522 0.000 1.028 471 E CA 0.116 55.877 56.400 -1.066 0.000 0.864 471 E CB -0.623 28.355 29.700 -1.203 0.000 0.813 471 E HN 0.315 nan 8.360 nan 0.000 0.514 472 L N -0.180 120.835 121.223 -0.347 0.000 2.127 472 L HA -0.131 4.210 4.340 0.002 0.000 0.211 472 L C 2.271 178.906 176.870 -0.391 0.000 1.089 472 L CA 1.362 55.976 54.840 -0.376 0.000 0.757 472 L CB -0.584 41.135 42.059 -0.566 0.000 0.899 472 L HN 0.026 nan 8.230 nan 0.000 0.434 473 F N -0.841 119.047 119.950 -0.103 0.000 2.407 473 F HA -0.124 4.404 4.527 0.002 0.000 0.299 473 F C 2.566 178.321 175.800 -0.074 0.000 1.097 473 F CA 0.881 58.837 58.000 -0.073 0.000 1.422 473 F CB -0.437 38.608 39.000 0.075 0.000 1.067 473 F HN -0.031 nan 8.300 nan 0.000 0.539 474 S N -0.285 115.412 115.700 -0.005 0.000 2.387 474 S HA -0.065 4.406 4.470 0.002 0.000 0.221 474 S C 2.297 176.729 174.600 -0.279 0.000 1.041 474 S CA 0.778 58.923 58.200 -0.092 0.000 0.959 474 S CB -0.453 62.676 63.200 -0.120 0.000 0.843 474 S HN 0.090 nan 8.310 nan 0.000 0.488 475 V N 1.104 120.718 119.914 -0.499 0.000 2.282 475 V HA -0.162 3.959 4.120 0.002 0.000 0.249 475 V C 1.447 177.148 176.094 -0.654 0.000 1.057 475 V CA 1.723 63.576 62.300 -0.744 0.000 1.032 475 V CB -0.717 30.584 31.823 -0.870 0.000 0.645 475 V HN 0.461 nan 8.190 nan 0.000 0.447 476 F N 0.549 120.283 119.950 -0.360 0.000 2.663 476 F HA 0.444 4.972 4.527 0.002 0.000 0.299 476 F C 1.658 177.324 175.800 -0.223 0.000 1.143 476 F CA 0.464 58.277 58.000 -0.311 0.000 1.387 476 F CB -0.417 38.350 39.000 -0.388 0.000 1.019 476 F HN 0.261 nan 8.300 nan 0.000 0.523 477 G N 0.902 109.667 108.800 -0.059 0.000 2.356 477 G HA2 -0.325 3.636 3.960 0.002 0.000 0.296 477 G HA3 -0.325 3.636 3.960 0.002 0.000 0.296 477 G C 1.294 176.288 174.900 0.157 0.000 1.022 477 G CA 0.343 45.491 45.100 0.080 0.000 0.961 477 G HN 0.588 nan 8.290 nan 0.000 0.510 478 A N 0.191 123.019 122.820 0.013 0.000 1.948 478 A HA 0.057 4.379 4.320 0.002 0.000 0.220 478 A C 0.677 178.161 177.584 -0.166 0.000 1.177 478 A CA 2.152 54.074 52.037 -0.193 0.000 0.636 478 A CB -0.820 17.934 19.000 -0.409 0.000 0.815 478 A HN 0.484 nan 8.150 nan 0.000 0.449 479 P HA -0.119 nan 4.420 nan 0.000 0.223 479 P C 0.431 177.550 177.300 -0.303 0.000 1.144 479 P CA 0.943 64.024 63.100 -0.031 0.000 0.783 479 P CB -0.139 31.413 31.700 -0.246 0.000 0.771 480 F N -2.688 117.283 119.950 0.034 0.000 2.695 480 F HA 0.236 4.764 4.527 0.002 0.000 0.303 480 F C 1.689 177.521 175.800 0.052 0.000 1.091 480 F CA 0.330 58.368 58.000 0.063 0.000 1.300 480 F CB -0.232 38.808 39.000 0.066 0.000 1.071 480 F HN -0.171 nan 8.300 nan 0.000 0.578 481 L N -1.475 119.828 121.223 0.134 0.000 2.694 481 L HA 0.246 4.587 4.340 0.002 0.000 0.228 481 L C 0.589 177.485 176.870 0.043 0.000 1.048 481 L CA 0.134 55.019 54.840 0.074 0.000 0.887 481 L CB 0.171 42.241 42.059 0.018 0.000 1.265 481 L HN -0.235 nan 8.230 nan 0.000 0.492 482 K N 0.942 121.351 120.400 0.015 0.000 2.095 482 K HA 0.423 4.744 4.320 0.002 0.000 0.252 482 K C -0.629 176.089 176.600 0.197 0.000 0.977 482 K CA -0.498 55.841 56.287 0.086 0.000 0.900 482 K CB 1.642 34.149 32.500 0.013 0.000 1.060 482 K HN -0.043 nan 8.250 nan 0.000 0.449 483 E N -0.699 119.614 120.200 0.189 0.000 2.250 483 E HA 0.346 4.697 4.350 0.002 0.000 0.269 483 E C 0.463 177.125 176.600 0.104 0.000 1.018 483 E CA -0.177 56.299 56.400 0.127 0.000 0.873 483 E CB 1.316 31.059 29.700 0.072 0.000 1.134 483 E HN 0.794 nan 8.360 nan 0.000 0.403 484 G N 0.636 109.448 108.800 0.020 0.000 2.176 484 G HA2 -0.277 3.684 3.960 0.002 0.000 0.232 484 G HA3 -0.277 3.684 3.960 0.002 0.000 0.232 484 G C 0.336 175.156 174.900 -0.133 0.000 0.986 484 G CA -0.170 44.892 45.100 -0.063 0.000 0.643 484 G HN 0.763 nan 8.290 nan 0.000 0.522 485 A N 0.829 123.596 122.820 -0.088 0.000 2.520 485 A HA 0.616 4.937 4.320 0.002 0.000 0.245 485 A C 1.115 178.640 177.584 -0.099 0.000 1.072 485 A CA 1.121 53.085 52.037 -0.121 0.000 0.761 485 A CB 0.143 19.148 19.000 0.009 0.000 1.004 485 A HN 2.011 nan 8.150 nan 0.000 0.499 486 S N 1.446 117.090 115.700 -0.094 0.000 2.614 486 S HA 0.228 4.699 4.470 0.002 0.000 0.265 486 S C 0.853 175.427 174.600 -0.044 0.000 1.303 486 S CA 0.241 58.406 58.200 -0.058 0.000 1.000 486 S CB 0.923 64.098 63.200 -0.042 0.000 0.935 486 S HN 0.738 nan 8.310 nan 0.000 0.551 487 E N 0.323 120.506 120.200 -0.029 0.000 2.265 487 E HA -0.152 4.199 4.350 0.002 0.000 0.196 487 E C 1.728 178.323 176.600 -0.007 0.000 0.996 487 E CA 1.469 57.857 56.400 -0.019 0.000 0.832 487 E CB -0.220 29.477 29.700 -0.006 0.000 0.756 487 E HN 0.798 nan 8.360 nan 0.000 0.491 488 E N -0.005 120.198 120.200 0.006 0.000 2.046 488 E HA -0.193 4.158 4.350 0.002 0.000 0.190 488 E C 1.863 178.464 176.600 0.003 0.000 0.982 488 E CA 0.994 57.409 56.400 0.025 0.000 0.800 488 E CB -0.029 29.712 29.700 0.069 0.000 0.756 488 E HN 0.374 nan 8.360 nan 0.000 0.449 489 E N 0.333 120.546 120.200 0.022 0.000 2.072 489 E HA -0.149 4.202 4.350 0.002 0.000 0.191 489 E C 2.203 178.778 176.600 -0.042 0.000 0.985 489 E CA 0.807 57.203 56.400 -0.007 0.000 0.801 489 E CB 0.003 29.743 29.700 0.066 0.000 0.750 489 E HN 0.275 nan 8.360 nan 0.000 0.452 490 I N 0.478 121.005 120.570 -0.072 0.000 2.179 490 I HA -0.287 3.884 4.170 0.002 0.000 0.242 490 I C 2.799 178.928 176.117 0.019 0.000 1.088 490 I CA 1.154 62.365 61.300 -0.149 0.000 1.357 490 I CB -0.295 37.577 38.000 -0.213 0.000 1.051 490 I HN 0.098 nan 8.210 nan 0.000 0.409 491 R N 0.834 121.345 120.500 0.017 0.000 2.091 491 R HA -0.224 4.118 4.340 0.002 0.000 0.238 491 R C 2.361 178.671 176.300 0.017 0.000 1.136 491 R CA 1.546 57.670 56.100 0.041 0.000 0.959 491 R CB -0.284 30.027 30.300 0.019 0.000 0.856 491 R HN 0.219 nan 8.270 nan 0.000 0.437 492 L N 0.315 121.512 121.223 -0.043 0.000 2.046 492 L HA -0.146 4.195 4.340 0.002 0.000 0.208 492 L C 2.292 179.147 176.870 -0.024 0.000 1.077 492 L CA 2.247 57.034 54.840 -0.087 0.000 0.747 492 L CB -0.840 41.042 42.059 -0.294 0.000 0.896 492 L HN 0.165 nan 8.230 nan 0.000 0.432 493 S N -0.894 114.816 115.700 0.018 0.000 2.368 493 S HA -0.215 4.257 4.470 0.002 0.000 0.225 493 S C 2.059 176.680 174.600 0.035 0.000 1.030 493 S CA 1.445 59.676 58.200 0.052 0.000 0.999 493 S CB -0.230 63.083 63.200 0.187 0.000 0.844 493 S HN 0.540 nan 8.310 nan 0.000 0.459 494 K N 0.536 121.000 120.400 0.106 0.000 2.032 494 K HA -0.161 4.160 4.320 0.002 0.000 0.209 494 K C 2.341 178.926 176.600 -0.024 0.000 1.048 494 K CA 1.763 58.076 56.287 0.042 0.000 0.927 494 K CB -0.400 32.174 32.500 0.124 0.000 0.712 494 K HN 0.477 nan 8.250 nan 0.000 0.441 495 M N 1.084 120.667 119.600 -0.029 0.000 2.065 495 M HA -0.211 4.270 4.480 0.002 0.000 0.259 495 M C 2.097 178.376 176.300 -0.035 0.000 1.069 495 M CA 1.706 56.946 55.300 -0.101 0.000 1.110 495 M CB -0.094 32.485 32.600 -0.035 0.000 1.328 495 M HN -0.051 nan 8.290 nan 0.000 0.405 496 V N 0.976 120.922 119.914 0.052 0.000 2.287 496 V HA -0.347 3.775 4.120 0.002 0.000 0.248 496 V C 2.445 178.544 176.094 0.008 0.000 1.053 496 V CA 2.305 64.634 62.300 0.048 0.000 1.027 496 V CB -0.724 30.931 31.823 -0.280 0.000 0.646 496 V HN 0.584 nan 8.190 nan 0.000 0.447 497 M N -0.960 118.573 119.600 -0.111 0.000 2.108 497 M HA -0.202 4.279 4.480 0.002 0.000 0.261 497 M C 2.381 178.714 176.300 0.055 0.000 1.066 497 M CA 1.747 56.992 55.300 -0.090 0.000 1.107 497 M CB -0.561 31.946 32.600 -0.156 0.000 1.356 497 M HN 0.204 nan 8.290 nan 0.000 0.406 498 K N 0.198 120.610 120.400 0.020 0.000 2.032 498 K HA -0.123 4.198 4.320 0.002 0.000 0.209 498 K C 1.849 178.518 176.600 0.116 0.000 1.048 498 K CA 1.738 58.026 56.287 0.001 0.000 0.927 498 K CB -0.487 31.928 32.500 -0.142 0.000 0.712 498 K HN 0.318 nan 8.250 nan 0.000 0.441 499 F N -0.375 119.711 119.950 0.227 0.000 2.069 499 F HA -0.254 4.274 4.527 0.002 0.000 0.298 499 F C 2.580 178.537 175.800 0.260 0.000 1.113 499 F CA 0.804 58.981 58.000 0.295 0.000 1.214 499 F CB -0.277 39.054 39.000 0.551 0.000 0.978 499 F HN 0.244 nan 8.300 nan 0.000 0.474 500 W N 0.179 121.573 121.300 0.157 0.000 2.335 500 W HA -0.260 4.401 4.660 0.002 0.000 0.311 500 W C 2.623 179.139 176.519 -0.004 0.000 1.213 500 W CA 1.142 58.490 57.345 0.004 0.000 1.274 500 W CB -0.652 28.738 29.460 -0.117 0.000 1.148 500 W HN 0.011 nan 8.180 nan 0.000 0.498 501 A N 0.471 123.411 122.820 0.201 0.000 1.902 501 A HA -0.219 4.102 4.320 0.002 0.000 0.217 501 A C 1.714 179.338 177.584 0.067 0.000 1.181 501 A CA 1.820 53.905 52.037 0.081 0.000 0.623 501 A CB -1.012 18.021 19.000 0.055 0.000 0.818 501 A HN 0.244 nan 8.150 nan 0.000 0.443 502 N N -0.890 117.871 118.700 0.102 0.000 2.120 502 N HA -0.141 4.600 4.740 0.002 0.000 0.188 502 N C 1.385 176.921 175.510 0.043 0.000 1.024 502 N CA 1.440 54.534 53.050 0.073 0.000 0.852 502 N CB -0.606 37.948 38.487 0.111 0.000 1.003 502 N HN 0.511 nan 8.380 nan 0.000 0.424 503 F N 1.716 121.586 119.950 -0.133 0.000 2.102 503 F HA -0.086 4.442 4.527 0.002 0.000 0.298 503 F C 2.174 177.879 175.800 -0.158 0.000 1.105 503 F CA 1.334 59.186 58.000 -0.246 0.000 1.239 503 F CB -0.613 38.137 39.000 -0.418 0.000 0.991 503 F HN 0.040 nan 8.300 nan 0.000 0.474 504 A N 0.271 123.031 122.820 -0.100 0.000 1.978 504 A HA -0.182 4.139 4.320 0.002 0.000 0.220 504 A C 2.365 179.861 177.584 -0.147 0.000 1.170 504 A CA 1.743 53.688 52.037 -0.154 0.000 0.636 504 A CB -0.631 18.327 19.000 -0.070 0.000 0.810 504 A HN 0.475 nan 8.150 nan 0.000 0.448 505 R N -0.681 119.757 120.500 -0.103 0.000 2.052 505 R HA 0.005 4.347 4.340 0.002 0.000 0.226 505 R C 0.925 177.159 176.300 -0.110 0.000 1.145 505 R CA 1.384 57.437 56.100 -0.079 0.000 0.952 505 R CB -0.149 30.131 30.300 -0.034 0.000 0.847 505 R HN 0.553 nan 8.270 nan 0.000 0.431 506 N N -0.988 117.638 118.700 -0.123 0.000 2.205 506 N HA 0.080 4.822 4.740 0.002 0.000 0.201 506 N C 0.608 176.012 175.510 -0.177 0.000 1.128 506 N CA 0.822 53.804 53.050 -0.113 0.000 0.867 506 N CB 1.671 40.128 38.487 -0.049 0.000 0.996 506 N HN 0.363 nan 8.380 nan 0.000 0.503 507 G N 1.578 110.151 108.800 -0.379 0.000 2.160 507 G HA2 -0.267 3.695 3.960 0.002 0.000 0.251 507 G HA3 -0.267 3.695 3.960 0.002 0.000 0.251 507 G C -0.201 174.586 174.900 -0.188 0.000 1.008 507 G CA 0.182 44.949 45.100 -0.555 0.000 0.724 507 G HN 0.481 nan 8.290 nan 0.000 0.514 508 N N -0.537 118.096 118.700 -0.111 0.000 2.503 508 N HA 0.355 5.096 4.740 0.002 0.000 0.287 508 N C -1.522 173.900 175.510 -0.148 0.000 1.096 508 N CA -1.189 51.794 53.050 -0.111 0.000 0.936 508 N CB 2.294 40.794 38.487 0.023 0.000 1.570 508 N HN -0.061 nan 8.380 nan 0.000 0.504 509 P HA -0.092 nan 4.420 nan 0.000 0.219 509 P C 0.055 177.489 177.300 0.223 0.000 1.150 509 P CA 0.685 63.666 63.100 -0.199 0.000 0.814 509 P CB 0.312 31.486 31.700 -0.877 0.000 0.787 510 N N 0.747 119.532 118.700 0.142 0.000 2.305 510 N HA 0.196 4.937 4.740 0.002 0.000 0.232 510 N C 0.929 176.569 175.510 0.216 0.000 1.274 510 N CA 1.477 54.706 53.050 0.299 0.000 0.870 510 N CB 0.073 38.709 38.487 0.248 0.000 1.105 510 N HN 0.189 nan 8.380 nan 0.000 0.436 511 G N -0.423 108.495 108.800 0.197 0.000 2.411 511 G HA2 0.186 4.147 3.960 0.002 0.000 0.295 511 G HA3 0.186 4.147 3.960 0.002 0.000 0.295 511 G C -1.375 173.575 174.900 0.084 0.000 1.542 511 G CA -0.803 44.361 45.100 0.106 0.000 0.814 511 G HN 0.593 nan 8.290 nan 0.000 0.557 512 E N -0.355 119.881 120.200 0.060 0.000 2.414 512 E HA 0.414 4.765 4.350 0.002 0.000 0.263 512 E C 1.090 177.703 176.600 0.023 0.000 1.000 512 E CA 0.302 56.732 56.400 0.049 0.000 0.914 512 E CB 0.935 30.658 29.700 0.038 0.000 0.948 512 E HN 2.183 nan 8.360 nan 0.000 0.444 513 G N 2.597 111.414 108.800 0.028 0.000 2.136 513 G HA2 -0.247 3.714 3.960 0.002 0.000 0.242 513 G HA3 -0.247 3.714 3.960 0.002 0.000 0.242 513 G C -0.191 174.698 174.900 -0.020 0.000 0.989 513 G CA 0.195 45.299 45.100 0.007 0.000 0.682 513 G HN 0.433 nan 8.290 nan 0.000 0.522 514 L N -0.083 121.143 121.223 0.004 0.000 2.401 514 L HA 0.520 4.861 4.340 0.002 0.000 0.266 514 L C -2.182 174.799 176.870 0.184 0.000 0.991 514 L CA -2.400 52.423 54.840 -0.028 0.000 0.818 514 L CB 2.250 44.154 42.059 -0.258 0.000 1.321 514 L HN -0.148 nan 8.230 nan 0.000 0.413 515 P HA -0.014 nan 4.420 nan 0.000 0.266 515 P C -0.826 176.727 177.300 0.421 0.000 1.195 515 P CA -0.060 63.225 63.100 0.307 0.000 0.768 515 P CB 0.239 32.104 31.700 0.275 0.000 0.838 516 H N 2.421 121.637 119.070 0.244 0.000 2.928 516 H HA 0.107 4.664 4.556 0.002 0.000 0.338 516 H C -0.958 174.551 175.328 0.300 0.000 1.047 516 H CA 0.278 56.486 56.048 0.267 0.000 1.435 516 H CB 0.224 30.095 29.762 0.183 0.000 1.428 516 H HN 0.377 nan 8.280 nan 0.000 0.590 517 W N 9.620 130.637 121.300 -0.471 0.000 2.296 517 W HA 0.308 4.969 4.660 0.002 0.000 0.316 517 W C -2.786 173.470 176.519 -0.438 0.000 1.022 517 W CA -3.204 53.933 57.345 -0.347 0.000 1.324 517 W CB 0.918 30.181 29.460 -0.329 0.000 1.227 517 W HN 0.577 nan 8.180 nan 0.000 0.409 518 P HA 0.001 nan 4.420 nan 0.000 0.271 518 P C -0.165 177.302 177.300 0.278 0.000 1.218 518 P CA 0.313 63.522 63.100 0.181 0.000 0.780 518 P CB 1.331 33.159 31.700 0.213 0.000 0.901 519 E N 1.667 121.923 120.200 0.093 0.000 2.354 519 E HA -0.004 4.347 4.350 0.002 0.000 0.269 519 E C -0.854 175.697 176.600 -0.081 0.000 1.036 519 E CA -0.586 55.651 56.400 -0.272 0.000 0.876 519 E CB 0.284 29.807 29.700 -0.294 0.000 1.009 519 E HN 0.387 nan 8.360 nan 0.000 0.416 520 Y N 6.560 126.715 120.300 -0.242 0.000 2.530 520 Y HA -0.006 4.545 4.550 0.002 0.000 0.340 520 Y C 0.246 176.111 175.900 -0.058 0.000 1.247 520 Y CA -0.250 57.820 58.100 -0.050 0.000 1.727 520 Y CB -0.604 37.849 38.460 -0.012 0.000 1.613 520 Y HN 0.473 nan 8.280 nan 0.000 0.464 521 N N 0.940 119.515 118.700 -0.208 0.000 2.849 521 N HA 0.045 4.786 4.740 0.002 0.000 0.307 521 N C 0.802 176.160 175.510 -0.253 0.000 1.370 521 N CA -0.004 52.945 53.050 -0.168 0.000 0.790 521 N CB 0.052 38.485 38.487 -0.090 0.000 1.117 521 N HN 0.324 nan 8.380 nan 0.000 0.495 522 Q N -0.280 119.432 119.800 -0.146 0.000 2.172 522 Q HA 0.053 4.394 4.340 0.002 0.000 0.200 522 Q C 1.406 177.324 176.000 -0.137 0.000 0.964 522 Q CA 1.221 56.946 55.803 -0.129 0.000 0.855 522 Q CB -0.349 28.350 28.738 -0.066 0.000 0.918 522 Q HN 0.497 nan 8.270 nan 0.000 0.444 523 K N 1.019 121.349 120.400 -0.115 0.000 2.362 523 K HA -0.071 4.250 4.320 0.002 0.000 0.200 523 K C 0.171 176.705 176.600 -0.110 0.000 1.046 523 K CA 0.231 56.473 56.287 -0.075 0.000 0.952 523 K CB 0.103 32.584 32.500 -0.032 0.000 0.753 523 K HN 0.233 nan 8.250 nan 0.000 0.466 524 E N -0.832 119.197 120.200 -0.284 0.000 2.513 524 E HA -0.163 4.188 4.350 0.002 0.000 0.257 524 E C 0.038 176.623 176.600 -0.026 0.000 1.098 524 E CA 0.245 56.349 56.400 -0.494 0.000 0.752 524 E CB -1.919 27.608 29.700 -0.288 0.000 1.324 524 E HN 0.474 nan 8.360 nan 0.000 0.403 525 G N 0.581 109.401 108.800 0.032 0.000 2.483 525 G HA2 0.373 4.335 3.960 0.002 0.000 0.248 525 G HA3 0.373 4.335 3.960 0.002 0.000 0.248 525 G C -0.283 174.852 174.900 0.393 0.000 1.248 525 G CA 0.172 45.371 45.100 0.164 0.000 0.838 525 G HN 0.292 nan 8.290 nan 0.000 0.566 526 Y N -0.111 120.320 120.300 0.219 0.000 2.655 526 Y HA 0.716 5.267 4.550 0.002 0.000 0.336 526 Y C -1.364 174.547 175.900 0.019 0.000 1.154 526 Y CA -1.911 56.337 58.100 0.246 0.000 1.055 526 Y CB 1.604 40.206 38.460 0.236 0.000 1.295 526 Y HN 0.559 nan 8.280 nan 0.000 0.465 527 L N 2.420 123.562 121.223 -0.135 0.000 2.307 527 L HA 0.492 4.833 4.340 0.002 0.000 0.284 527 L C -0.938 175.814 176.870 -0.196 0.000 1.023 527 L CA -0.532 53.986 54.840 -0.537 0.000 0.810 527 L CB 1.788 42.936 42.059 -1.519 0.000 1.231 527 L HN 0.775 nan 8.230 nan 0.000 0.423 528 Q N 6.094 125.791 119.800 -0.171 0.000 2.360 528 Q HA 0.466 4.807 4.340 0.002 0.000 0.254 528 Q C -1.000 174.964 176.000 -0.061 0.000 0.975 528 Q CA -0.217 55.588 55.803 0.004 0.000 0.912 528 Q CB 1.627 30.369 28.738 0.007 0.000 1.212 528 Q HN 0.594 nan 8.270 nan 0.000 0.452 529 I N 1.912 122.475 120.570 -0.012 0.000 2.353 529 I HA 0.667 4.839 4.170 0.002 0.000 0.293 529 I C 0.665 176.677 176.117 -0.174 0.000 0.992 529 I CA -0.180 61.095 61.300 -0.042 0.000 1.268 529 I CB 1.428 39.483 38.000 0.091 0.000 1.387 529 I HN 0.779 nan 8.210 nan 0.000 0.478 530 G N 3.176 111.880 108.800 -0.161 0.000 2.356 530 G HA2 0.340 4.301 3.960 0.002 0.000 0.281 530 G HA3 0.340 4.301 3.960 0.002 0.000 0.281 530 G C 0.283 175.150 174.900 -0.056 0.000 1.246 530 G CA 0.010 44.999 45.100 -0.185 0.000 0.889 530 G HN 0.568 nan 8.290 nan 0.000 0.486 531 A N -0.488 122.389 122.820 0.095 0.000 1.948 531 A HA 0.042 4.363 4.320 0.002 0.000 0.220 531 A C 0.915 178.519 177.584 0.035 0.000 1.177 531 A CA 1.833 53.933 52.037 0.104 0.000 0.636 531 A CB -0.510 18.573 19.000 0.139 0.000 0.815 531 A HN 0.592 nan 8.150 nan 0.000 0.449 532 N N 0.294 119.005 118.700 0.018 0.000 2.524 532 N HA 0.257 4.998 4.740 0.002 0.000 0.261 532 N C -1.473 174.035 175.510 -0.003 0.000 0.998 532 N CA -0.071 52.985 53.050 0.010 0.000 0.915 532 N CB 1.447 39.939 38.487 0.009 0.000 1.187 532 N HN 0.015 nan 8.380 nan 0.000 0.507 533 T N 3.189 117.746 114.554 0.004 0.000 2.733 533 T HA 0.302 4.653 4.350 0.002 0.000 0.294 533 T C 0.093 174.789 174.700 -0.006 0.000 0.956 533 T CA -0.507 61.590 62.100 -0.006 0.000 0.987 533 T CB 0.716 69.607 68.868 0.038 0.000 0.920 533 T HN 0.445 nan 8.240 nan 0.000 0.470 534 Q N 1.857 121.626 119.800 -0.052 0.000 2.435 534 Q HA 0.671 5.012 4.340 0.002 0.000 0.282 534 Q C -1.223 174.699 176.000 -0.129 0.000 1.020 534 Q CA -1.124 54.648 55.803 -0.051 0.000 0.820 534 Q CB 1.486 30.208 28.738 -0.025 0.000 1.436 534 Q HN 0.562 nan 8.270 nan 0.000 0.395 535 A N 0.913 123.668 122.820 -0.109 0.000 2.386 535 A HA 0.769 5.090 4.320 0.002 0.000 0.246 535 A C -0.113 177.316 177.584 -0.259 0.000 1.089 535 A CA 0.648 52.576 52.037 -0.183 0.000 0.790 535 A CB 0.032 19.006 19.000 -0.043 0.000 1.042 535 A HN 1.298 nan 8.150 nan 0.000 0.497 536 A N -0.028 122.514 122.820 -0.462 0.000 2.534 536 A HA 0.751 5.072 4.320 0.002 0.000 0.300 536 A C -0.912 176.420 177.584 -0.420 0.000 1.223 536 A CA -0.552 51.196 52.037 -0.481 0.000 0.666 536 A CB 0.844 19.432 19.000 -0.688 0.000 1.316 536 A HN 0.858 nan 8.150 nan 0.000 0.468 537 Q N -0.420 119.305 119.800 -0.125 0.000 2.511 537 Q HA 0.525 4.866 4.340 0.002 0.000 0.289 537 Q C -1.407 174.822 176.000 0.382 0.000 1.021 537 Q CA -1.060 54.839 55.803 0.159 0.000 0.785 537 Q CB 2.013 30.795 28.738 0.073 0.000 1.472 537 Q HN 0.635 nan 8.270 nan 0.000 0.411 538 K N 1.075 121.669 120.400 0.323 0.000 3.451 538 K HA -0.216 4.105 4.320 0.002 0.000 0.273 538 K C -0.492 176.241 176.600 0.221 0.000 0.944 538 K CA 0.040 56.469 56.287 0.236 0.000 0.734 538 K CB -1.309 31.276 32.500 0.142 0.000 1.437 538 K HN 0.452 nan 8.250 nan 0.000 0.454 539 L N 1.670 122.968 121.223 0.126 0.000 2.540 539 L HA -0.045 4.296 4.340 0.002 0.000 0.276 539 L C 0.709 177.542 176.870 -0.062 0.000 1.212 539 L CA 0.823 55.509 54.840 -0.255 0.000 0.893 539 L CB 0.328 41.844 42.059 -0.905 0.000 1.138 539 L HN 0.312 nan 8.230 nan 0.000 0.491 540 K N 2.719 123.108 120.400 -0.019 0.000 2.971 540 K HA -0.314 4.007 4.320 0.002 0.000 0.265 540 K C 1.094 177.751 176.600 0.094 0.000 1.052 540 K CA 1.302 57.619 56.287 0.050 0.000 0.780 540 K CB -1.599 30.927 32.500 0.043 0.000 1.214 540 K HN 0.987 nan 8.250 nan 0.000 0.478 541 D N 1.072 121.528 120.400 0.093 0.000 2.123 541 D HA -0.184 4.457 4.640 0.002 0.000 0.196 541 D C 1.677 178.041 176.300 0.106 0.000 0.992 541 D CA 1.625 55.688 54.000 0.106 0.000 0.833 541 D CB 0.212 41.073 40.800 0.101 0.000 0.954 541 D HN 0.562 nan 8.370 nan 0.000 0.455 542 K N 0.139 120.594 120.400 0.092 0.000 2.097 542 K HA -0.157 4.165 4.320 0.002 0.000 0.205 542 K C 1.967 178.641 176.600 0.122 0.000 1.050 542 K CA 1.178 57.512 56.287 0.078 0.000 0.938 542 K CB 0.171 32.691 32.500 0.034 0.000 0.718 542 K HN -0.050 nan 8.250 nan 0.000 0.442 543 E N 0.237 120.539 120.200 0.171 0.000 2.072 543 E HA -0.103 4.248 4.350 0.002 0.000 0.190 543 E C 1.908 178.770 176.600 0.435 0.000 0.982 543 E CA 0.990 57.586 56.400 0.326 0.000 0.803 543 E CB -0.113 29.825 29.700 0.397 0.000 0.755 543 E HN 0.028 nan 8.360 nan 0.000 0.453 544 V N 1.289 121.385 119.914 0.305 0.000 2.332 544 V HA -0.322 3.799 4.120 0.002 0.000 0.248 544 V C 2.213 178.445 176.094 0.230 0.000 1.055 544 V CA 1.916 64.377 62.300 0.269 0.000 1.038 544 V CB -0.916 31.012 31.823 0.175 0.000 0.651 544 V HN 0.355 nan 8.190 nan 0.000 0.450 545 A N -0.293 122.634 122.820 0.179 0.000 1.858 545 A HA -0.242 4.079 4.320 0.002 0.000 0.216 545 A C 2.113 179.758 177.584 0.102 0.000 1.190 545 A CA 2.072 54.184 52.037 0.124 0.000 0.617 545 A CB -0.753 18.309 19.000 0.103 0.000 0.827 545 A HN 0.521 nan 8.150 nan 0.000 0.443 546 F N -0.641 119.289 119.950 -0.033 0.000 2.069 546 F HA -0.213 4.315 4.527 0.002 0.000 0.298 546 F C 1.989 177.649 175.800 -0.233 0.000 1.113 546 F CA 1.851 59.739 58.000 -0.187 0.000 1.214 546 F CB -0.694 38.102 39.000 -0.339 0.000 0.978 546 F HN 0.386 nan 8.300 nan 0.000 0.474 547 W N 0.250 121.440 121.300 -0.184 0.000 2.425 547 W HA -0.096 4.565 4.660 0.002 0.000 0.277 547 W C 2.496 178.880 176.519 -0.225 0.000 1.231 547 W CA 1.391 58.504 57.345 -0.387 0.000 1.248 547 W CB -0.978 28.417 29.460 -0.108 0.000 1.117 547 W HN -0.125 nan 8.180 nan 0.000 0.568 548 T N 0.315 114.946 114.554 0.127 0.000 2.915 548 T HA -0.145 4.206 4.350 0.002 0.000 0.269 548 T C 1.452 176.172 174.700 0.033 0.000 1.071 548 T CA 1.345 63.525 62.100 0.132 0.000 1.132 548 T CB -0.228 68.706 68.868 0.109 0.000 0.878 548 T HN 0.142 nan 8.240 nan 0.000 0.479 549 N N 0.918 119.553 118.700 -0.108 0.000 2.278 549 N HA 0.098 4.840 4.740 0.002 0.000 0.181 549 N C 1.745 177.130 175.510 -0.208 0.000 1.023 549 N CA 0.385 53.351 53.050 -0.139 0.000 0.862 549 N CB -0.584 37.803 38.487 -0.167 0.000 1.003 549 N HN 0.196 nan 8.380 nan 0.000 0.431 550 L N 0.645 121.587 121.223 -0.469 0.000 2.012 550 L HA -0.038 4.304 4.340 0.002 0.000 0.210 550 L C 1.852 178.622 176.870 -0.166 0.000 1.073 550 L CA 1.547 56.094 54.840 -0.489 0.000 0.748 550 L CB -0.585 40.906 42.059 -0.948 0.000 0.891 550 L HN 0.071 nan 8.230 nan 0.000 0.431 551 F N -1.161 118.774 119.950 -0.024 0.000 2.502 551 F HA -0.048 4.480 4.527 0.002 0.000 0.298 551 F C 2.156 177.958 175.800 0.003 0.000 1.111 551 F CA 0.205 58.221 58.000 0.027 0.000 1.445 551 F CB -0.271 38.761 39.000 0.053 0.000 1.081 551 F HN 0.181 nan 8.300 nan 0.000 0.558 552 A N 0.346 123.257 122.820 0.151 0.000 2.276 552 A HA 0.071 4.392 4.320 0.002 0.000 0.212 552 A C 0.862 178.480 177.584 0.056 0.000 1.230 552 A CA 0.084 52.170 52.037 0.083 0.000 0.844 552 A CB -0.601 18.426 19.000 0.044 0.000 0.860 552 A HN 0.354 nan 8.150 nan 0.000 0.486 553 K N 0.000 120.441 120.400 0.068 0.000 2.780 553 K HA 0.000 4.321 4.320 0.002 0.000 0.191 553 K CA 0.000 56.315 56.287 0.047 0.000 0.838 553 K CB 0.000 32.536 32.500 0.060 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543