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 1yiy_1_B DATA FIRST_RESID 12 DATA SEQUENCE KFDLPKRYQG STKSVWVEYI QLAAQYKPLN LGQGFPDYHA PKYALNALAA DATA SEQUENCE AANSPDPLAN QYTRGFGHPR LVQALSKLYS QLVDRTINPM TEVLVTVGAY DATA SEQUENCE EALYATIQGH VDEGDEVIII EPFFDCYEPM VKAAGGIPRF IPLKPNKTGG DATA SEQUENCE TISSADWVLD NNELEALFNE KTKMIIINTP HNPLGKVMDR AELEVVANLC DATA SEQUENCE KKWNVLCVSD EVYEHMVFEP FEHIRICTLP GMWERTITIG SAGKTFSLTG DATA SEQUENCE WKIGWAYGPE ALLKNLQMVH QNCVYTCATP IQEAIAVGFE TELKRLKSPE DATA SEQUENCE CYFNSISGEL MAKRDYMASF LAEVGMNPTV PQGGYFMVAD WSSLDSKVDL DATA SEQUENCE TQETDARKDY RFTKWMTKSV GLQGIPPSAF YSEPNKHLGE DFVRYCFFKK DATA SEQUENCE DENLQKAAEI LRKWKGSS 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.526 176.600 -0.123 0.000 0.988 12 K CA 0.000 56.138 56.287 -0.248 0.000 0.838 12 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 13 F N -0.712 119.246 119.950 0.014 0.000 2.266 13 F HA 0.621 5.154 4.527 0.010 0.000 0.287 13 F C 0.211 176.024 175.800 0.022 0.000 1.255 13 F CA -0.457 57.553 58.000 0.017 0.000 1.201 13 F CB 0.406 39.416 39.000 0.017 0.000 1.450 13 F HN -0.174 nan 8.300 nan 0.000 0.510 14 D N -0.317 120.327 120.400 0.407 0.000 2.671 14 D HA 0.430 5.086 4.640 0.026 0.000 0.232 14 D C -0.973 175.396 176.300 0.114 0.000 1.114 14 D CA -0.501 53.642 54.000 0.238 0.000 0.858 14 D CB 2.090 42.972 40.800 0.137 0.000 1.544 14 D HN 0.622 nan 8.370 nan 0.000 0.471 15 L N -0.000 121.291 121.223 0.114 0.000 2.709 15 L HA 0.516 4.872 4.340 0.026 0.000 0.236 15 L C -1.989 174.937 176.870 0.093 0.000 1.266 15 L CA -1.437 53.446 54.840 0.071 0.000 0.987 15 L CB 0.948 43.068 42.059 0.100 0.000 1.306 15 L HN 0.066 nan 8.230 nan 0.000 0.467 16 P HA -0.158 nan 4.420 nan 0.000 0.231 16 P C 1.236 178.553 177.300 0.028 0.000 1.154 16 P CA 0.736 63.862 63.100 0.044 0.000 0.762 16 P CB 0.116 31.833 31.700 0.029 0.000 0.790 17 K N 0.257 120.687 120.400 0.050 0.000 2.585 17 K HA -0.088 4.248 4.320 0.026 0.000 0.194 17 K C 0.713 177.247 176.600 -0.111 0.000 1.037 17 K CA 0.370 56.661 56.287 0.007 0.000 0.964 17 K CB -0.410 32.167 32.500 0.128 0.000 0.787 17 K HN -0.278 nan 8.250 nan 0.000 0.488 18 R N -1.010 119.464 120.500 -0.043 0.000 3.774 18 R HA -0.189 4.166 4.340 0.026 0.000 0.320 18 R C -0.993 175.262 176.300 -0.075 0.000 1.175 18 R CA 0.751 56.812 56.100 -0.064 0.000 0.849 18 R CB -2.371 27.861 30.300 -0.113 0.000 1.365 18 R HN 0.390 nan 8.270 nan 0.000 0.502 19 Y N 1.280 121.612 120.300 0.055 0.000 2.583 19 Y HA 0.119 4.682 4.550 0.022 0.000 0.294 19 Y C 1.617 177.555 175.900 0.063 0.000 1.170 19 Y CA 0.193 58.332 58.100 0.065 0.000 1.265 19 Y CB 0.099 38.596 38.460 0.062 0.000 1.119 19 Y HN 0.176 nan 8.280 nan 0.000 0.522 20 Q N 0.568 120.472 119.800 0.173 0.000 2.624 20 Q HA 0.081 4.437 4.340 0.026 0.000 0.256 20 Q C 1.221 177.294 176.000 0.120 0.000 1.119 20 Q CA 0.930 56.809 55.803 0.128 0.000 0.995 20 Q CB 0.236 29.026 28.738 0.086 0.000 1.318 20 Q HN 0.547 nan 8.270 nan 0.000 0.534 21 G N 1.290 110.144 108.800 0.090 0.000 2.596 21 G HA2 -0.425 3.551 3.960 0.026 0.000 0.421 21 G HA3 -0.425 3.551 3.960 0.026 0.000 0.421 21 G C 0.439 175.388 174.900 0.083 0.000 1.364 21 G CA 1.791 46.934 45.100 0.072 0.000 0.954 21 G HN 1.707 nan 8.290 nan 0.000 0.524 22 S N -1.989 113.752 115.700 0.068 0.000 3.533 22 S HA -0.272 4.214 4.470 0.026 0.000 0.347 22 S C 1.736 176.375 174.600 0.065 0.000 1.101 22 S CA 1.899 60.142 58.200 0.072 0.000 1.009 22 S CB -1.538 61.729 63.200 0.111 0.000 0.916 22 S HN 1.517 nan 8.310 nan 0.000 0.496 23 T N 1.056 115.639 114.554 0.048 0.000 2.668 23 T HA -0.242 4.124 4.350 0.026 0.000 0.265 23 T C 0.739 175.465 174.700 0.043 0.000 1.041 23 T CA 2.231 64.355 62.100 0.041 0.000 1.160 23 T CB -0.256 68.627 68.868 0.026 0.000 0.857 23 T HN 0.960 nan 8.240 nan 0.000 0.455 24 K N 0.689 121.114 120.400 0.042 0.000 2.550 24 K HA 0.535 4.871 4.320 0.026 0.000 0.252 24 K C -0.518 176.109 176.600 0.046 0.000 0.943 24 K CA -0.773 55.545 56.287 0.052 0.000 0.806 24 K CB 1.819 34.348 32.500 0.048 0.000 1.289 24 K HN 0.080 nan 8.250 nan 0.000 0.435 25 S N 0.991 116.730 115.700 0.065 0.000 2.580 25 S HA 0.009 4.495 4.470 0.026 0.000 0.266 25 S C 1.587 176.143 174.600 -0.074 0.000 1.354 25 S CA -0.281 57.929 58.200 0.018 0.000 1.008 25 S CB 0.631 63.917 63.200 0.144 0.000 0.898 25 S HN 0.542 nan 8.310 nan 0.000 0.555 26 V N -0.611 119.102 119.914 -0.336 0.000 2.453 26 V HA -0.239 3.897 4.120 0.026 0.000 0.252 26 V C 1.967 177.852 176.094 -0.348 0.000 1.068 26 V CA 1.944 63.962 62.300 -0.470 0.000 1.070 26 V CB -1.803 29.380 31.823 -1.067 0.000 0.664 26 V HN 0.954 nan 8.190 nan 0.000 0.461 27 W N 0.844 122.201 121.300 0.094 0.000 2.407 27 W HA 0.041 4.717 4.660 0.026 0.000 0.305 27 W C 2.182 178.774 176.519 0.123 0.000 1.196 27 W CA 1.082 58.500 57.345 0.122 0.000 1.311 27 W CB -0.892 28.636 29.460 0.113 0.000 1.135 27 W HN 0.186 nan 8.180 nan 0.000 0.514 28 V N -0.319 119.765 119.914 0.283 0.000 3.570 28 V HA 0.055 4.190 4.120 0.026 0.000 0.293 28 V C 0.985 177.154 176.094 0.125 0.000 1.237 28 V CA 1.678 64.084 62.300 0.176 0.000 1.226 28 V CB -0.997 30.903 31.823 0.129 0.000 1.028 28 V HN 0.405 nan 8.190 nan 0.000 0.430 29 E N -0.681 119.602 120.200 0.139 0.000 2.756 29 E HA 0.076 4.442 4.350 0.026 0.000 0.192 29 E C 1.684 178.325 176.600 0.068 0.000 1.022 29 E CA -0.174 56.279 56.400 0.090 0.000 1.224 29 E CB -0.104 29.661 29.700 0.109 0.000 1.252 29 E HN 0.388 nan 8.360 nan 0.000 0.494 30 Y N 0.295 120.612 120.300 0.029 0.000 2.373 30 Y HA -0.024 4.541 4.550 0.025 0.000 0.293 30 Y C 1.997 177.964 175.900 0.111 0.000 1.129 30 Y CA 0.564 58.689 58.100 0.041 0.000 1.226 30 Y CB 0.220 38.672 38.460 -0.014 0.000 1.000 30 Y HN 0.183 nan 8.280 nan 0.000 0.549 31 I N 0.217 120.964 120.570 0.294 0.000 2.614 31 I HA -0.283 3.903 4.170 0.026 0.000 0.258 31 I C 2.406 178.618 176.117 0.159 0.000 1.189 31 I CA 1.416 62.861 61.300 0.242 0.000 1.462 31 I CB -0.407 37.738 38.000 0.242 0.000 1.092 31 I HN 0.320 nan 8.210 nan 0.000 0.442 32 Q N -0.336 119.537 119.800 0.123 0.000 2.269 32 Q HA -0.102 4.254 4.340 0.026 0.000 0.201 32 Q C 2.005 178.060 176.000 0.091 0.000 0.946 32 Q CA 1.245 57.098 55.803 0.084 0.000 0.877 32 Q CB -0.546 28.227 28.738 0.058 0.000 0.963 32 Q HN 0.364 nan 8.270 nan 0.000 0.472 33 L N 0.601 121.869 121.223 0.076 0.000 2.027 33 L HA 0.104 4.460 4.340 0.026 0.000 0.206 33 L C 2.364 179.350 176.870 0.194 0.000 1.074 33 L CA 1.968 56.876 54.840 0.114 0.000 0.745 33 L CB -0.970 41.026 42.059 -0.104 0.000 0.898 33 L HN 0.360 nan 8.230 nan 0.000 0.433 34 A N -0.370 122.541 122.820 0.152 0.000 1.877 34 A HA -0.007 4.329 4.320 0.026 0.000 0.216 34 A C 1.816 179.478 177.584 0.129 0.000 1.186 34 A CA 1.244 53.373 52.037 0.152 0.000 0.620 34 A CB -1.143 17.959 19.000 0.168 0.000 0.822 34 A HN 0.432 nan 8.150 nan 0.000 0.443 35 A N -1.170 121.717 122.820 0.112 0.000 3.077 35 A HA 0.453 4.789 4.320 0.026 0.000 0.255 35 A C 0.709 178.319 177.584 0.044 0.000 1.728 35 A CA 0.727 52.807 52.037 0.071 0.000 1.383 35 A CB -0.521 18.517 19.000 0.063 0.000 1.097 35 A HN 0.690 nan 8.150 nan 0.000 0.634 36 Q N -1.613 118.208 119.800 0.035 0.000 2.036 36 Q HA -0.021 4.335 4.340 0.026 0.000 0.154 36 Q C -0.144 175.754 176.000 -0.170 0.000 0.671 36 Q CA 0.206 55.966 55.803 -0.072 0.000 0.878 36 Q CB 0.134 28.848 28.738 -0.040 0.000 1.138 36 Q HN 0.619 nan 8.270 nan 0.000 0.321 37 Y N 2.296 122.588 120.300 -0.013 0.000 2.458 37 Y HA 0.342 4.907 4.550 0.026 0.000 0.256 37 Y C -0.145 175.743 175.900 -0.019 0.000 1.159 37 Y CA 0.102 58.188 58.100 -0.022 0.000 1.261 37 Y CB 0.809 39.246 38.460 -0.038 0.000 1.119 37 Y HN -0.023 nan 8.280 nan 0.000 0.524 38 K N 1.071 121.540 120.400 0.115 0.000 3.834 38 K HA -0.196 4.140 4.320 0.026 0.000 0.276 38 K C -2.709 173.927 176.600 0.060 0.000 0.850 38 K CA 0.320 56.651 56.287 0.073 0.000 0.704 38 K CB -1.393 31.130 32.500 0.037 0.000 1.644 38 K HN 0.353 nan 8.250 nan 0.000 0.440 39 P HA 0.180 nan 4.420 nan 0.000 0.310 39 P C -0.187 177.119 177.300 0.010 0.000 1.309 39 P CA -1.026 62.084 63.100 0.017 0.000 0.769 39 P CB 0.546 32.241 31.700 -0.007 0.000 1.327 40 L N 1.250 122.460 121.223 -0.023 0.000 2.565 40 L HA 0.122 4.478 4.340 0.026 0.000 0.275 40 L C 0.358 177.227 176.870 -0.003 0.000 1.137 40 L CA 0.292 55.118 54.840 -0.022 0.000 0.915 40 L CB -1.915 40.110 42.059 -0.057 0.000 1.232 40 L HN 0.314 nan 8.230 nan 0.000 0.473 41 N N 4.406 123.116 118.700 0.016 0.000 2.508 41 N HA 0.072 4.827 4.740 0.026 0.000 0.253 41 N C 0.373 175.875 175.510 -0.014 0.000 1.145 41 N CA -0.445 52.625 53.050 0.034 0.000 0.973 41 N CB 0.370 38.901 38.487 0.074 0.000 1.305 41 N HN 0.625 nan 8.380 nan 0.000 0.506 42 L N 2.997 124.251 121.223 0.052 0.000 2.693 42 L HA 0.340 4.696 4.340 0.026 0.000 0.235 42 L C 1.651 178.640 176.870 0.198 0.000 1.127 42 L CA 0.116 55.023 54.840 0.111 0.000 0.914 42 L CB 0.317 42.473 42.059 0.163 0.000 1.193 42 L HN 0.560 nan 8.230 nan 0.000 0.502 43 G N -0.560 108.338 108.800 0.164 0.000 2.561 43 G HA2 -0.028 3.948 3.960 0.026 0.000 0.208 43 G HA3 -0.028 3.948 3.960 0.026 0.000 0.208 43 G C 0.784 175.843 174.900 0.265 0.000 1.510 43 G CA 0.837 46.051 45.100 0.190 0.000 0.941 43 G HN 0.410 nan 8.290 nan 0.000 0.478 44 Q N -0.365 119.630 119.800 0.325 0.000 2.771 44 Q HA -0.048 4.308 4.340 0.026 0.000 0.463 44 Q C 1.262 177.504 176.000 0.403 0.000 0.491 44 Q CA 2.452 58.492 55.803 0.393 0.000 1.027 44 Q CB -1.587 27.358 28.738 0.345 0.000 1.503 44 Q HN 2.032 nan 8.270 nan 0.000 1.102 45 G N -0.086 108.879 108.800 0.276 0.000 2.508 45 G HA2 0.370 4.346 3.960 0.026 0.000 0.232 45 G HA3 0.370 4.346 3.960 0.026 0.000 0.232 45 G C -0.610 174.393 174.900 0.172 0.000 1.450 45 G CA -0.480 44.838 45.100 0.363 0.000 0.923 45 G HN 1.057 nan 8.290 nan 0.000 0.559 46 F N -1.734 118.111 119.950 -0.174 0.000 2.713 46 F HA 0.899 5.442 4.527 0.026 0.000 0.311 46 F C -2.863 172.619 175.800 -0.530 0.000 1.141 46 F CA -2.847 54.986 58.000 -0.278 0.000 0.939 46 F CB 0.920 39.822 39.000 -0.164 0.000 1.325 46 F HN 0.038 nan 8.300 nan 0.000 0.453 47 P HA 0.141 nan 4.420 nan 0.000 0.275 47 P C -0.443 176.615 177.300 -0.404 0.000 1.228 47 P CA 0.136 62.541 63.100 -1.160 0.000 0.786 47 P CB 1.304 31.943 31.700 -1.769 0.000 0.927 48 D N 0.385 120.624 120.400 -0.267 0.000 2.355 48 D HA 0.037 4.693 4.640 0.026 0.000 0.218 48 D C 0.231 176.619 176.300 0.148 0.000 1.004 48 D CA 0.618 54.636 54.000 0.030 0.000 0.880 48 D CB -0.081 40.776 40.800 0.094 0.000 0.911 48 D HN 0.474 nan 8.370 nan 0.000 0.528 49 Y N -3.159 117.047 120.300 -0.155 0.000 2.677 49 Y HA 0.430 4.996 4.550 0.027 0.000 0.334 49 Y C -0.026 175.810 175.900 -0.107 0.000 1.154 49 Y CA -1.427 56.628 58.100 -0.074 0.000 1.070 49 Y CB 0.519 38.972 38.460 -0.012 0.000 1.294 49 Y HN -0.253 nan 8.280 nan 0.000 0.475 50 H N 1.128 120.217 119.070 0.031 0.000 2.928 50 H HA 0.389 4.961 4.556 0.027 0.000 0.338 50 H C 0.080 175.307 175.328 -0.169 0.000 1.047 50 H CA 0.651 56.654 56.048 -0.075 0.000 1.435 50 H CB 1.386 31.140 29.762 -0.014 0.000 1.428 50 H HN 0.876 nan 8.280 nan 0.000 0.590 51 A N 5.334 128.051 122.820 -0.171 0.000 2.280 51 A HA 0.268 4.604 4.320 0.026 0.000 0.268 51 A C -1.983 175.435 177.584 -0.277 0.000 1.111 51 A CA -1.407 50.472 52.037 -0.262 0.000 0.814 51 A CB -0.391 18.400 19.000 -0.349 0.000 1.093 51 A HN 0.486 nan 8.150 nan 0.000 0.498 52 P HA -0.005 nan 4.420 nan 0.000 0.261 52 P C 0.386 177.416 177.300 -0.450 0.000 1.173 52 P CA 0.453 63.239 63.100 -0.524 0.000 0.760 52 P CB 0.480 31.607 31.700 -0.954 0.000 0.783 53 K N 4.328 124.595 120.400 -0.220 0.000 2.103 53 K HA -0.181 4.155 4.320 0.026 0.000 0.204 53 K C 1.752 178.292 176.600 -0.101 0.000 1.052 53 K CA 1.426 57.649 56.287 -0.107 0.000 0.945 53 K CB -0.865 31.625 32.500 -0.017 0.000 0.722 53 K HN 0.524 nan 8.250 nan 0.000 0.443 54 Y N -1.375 118.887 120.300 -0.063 0.000 2.333 54 Y HA 0.054 4.620 4.550 0.026 0.000 0.290 54 Y C 1.875 177.738 175.900 -0.062 0.000 1.144 54 Y CA 0.735 58.802 58.100 -0.055 0.000 1.228 54 Y CB -0.894 37.527 38.460 -0.065 0.000 0.985 54 Y HN 0.053 nan 8.280 nan 0.000 0.542 55 A N 1.401 123.869 122.820 -0.587 0.000 1.874 55 A HA 0.029 4.365 4.320 0.026 0.000 0.214 55 A C 2.198 179.777 177.584 -0.008 0.000 1.189 55 A CA 1.362 53.154 52.037 -0.409 0.000 0.615 55 A CB -1.014 17.512 19.000 -0.791 0.000 0.830 55 A HN 0.504 nan 8.150 nan 0.000 0.443 56 L N -0.068 121.125 121.223 -0.050 0.000 2.046 56 L HA -0.189 4.167 4.340 0.026 0.000 0.208 56 L C 2.282 179.217 176.870 0.109 0.000 1.077 56 L CA 1.173 56.090 54.840 0.128 0.000 0.747 56 L CB -0.729 41.364 42.059 0.056 0.000 0.896 56 L HN 0.298 nan 8.230 nan 0.000 0.432 57 N N 0.523 119.254 118.700 0.051 0.000 2.104 57 N HA -0.187 4.569 4.740 0.026 0.000 0.190 57 N C 1.888 177.431 175.510 0.055 0.000 1.024 57 N CA 1.681 54.761 53.050 0.050 0.000 0.853 57 N CB -0.374 38.143 38.487 0.049 0.000 1.008 57 N HN 0.349 nan 8.380 nan 0.000 0.424 58 A N 0.451 123.314 122.820 0.071 0.000 1.933 58 A HA -0.082 4.254 4.320 0.026 0.000 0.218 58 A C 2.203 179.803 177.584 0.028 0.000 1.175 58 A CA 0.935 53.011 52.037 0.064 0.000 0.628 58 A CB -0.581 18.471 19.000 0.085 0.000 0.814 58 A HN 0.253 nan 8.150 nan 0.000 0.444 59 L N -0.413 120.832 121.223 0.037 0.000 2.072 59 L HA 0.056 4.412 4.340 0.026 0.000 0.205 59 L C 2.672 179.504 176.870 -0.063 0.000 1.079 59 L CA 1.986 56.767 54.840 -0.098 0.000 0.752 59 L CB -0.830 41.105 42.059 -0.207 0.000 0.906 59 L HN 0.321 nan 8.230 nan 0.000 0.436 60 A N -0.314 122.502 122.820 -0.007 0.000 1.908 60 A HA -0.180 4.156 4.320 0.026 0.000 0.218 60 A C 2.443 180.018 177.584 -0.015 0.000 1.181 60 A CA 1.969 54.001 52.037 -0.009 0.000 0.627 60 A CB -1.183 17.824 19.000 0.011 0.000 0.818 60 A HN 0.571 nan 8.150 nan 0.000 0.445 61 A N -0.419 122.398 122.820 -0.005 0.000 1.930 61 A HA 0.205 4.540 4.320 0.026 0.000 0.217 61 A C 2.461 180.038 177.584 -0.013 0.000 1.175 61 A CA 1.957 53.994 52.037 -0.001 0.000 0.627 61 A CB -0.850 18.158 19.000 0.014 0.000 0.815 61 A HN 1.023 nan 8.150 nan 0.000 0.443 62 A N -0.186 122.616 122.820 -0.031 0.000 1.897 62 A HA 0.256 4.592 4.320 0.026 0.000 0.215 62 A C 2.474 180.024 177.584 -0.056 0.000 1.181 62 A CA 1.742 53.752 52.037 -0.045 0.000 0.620 62 A CB -0.943 18.010 19.000 -0.079 0.000 0.821 62 A HN 1.006 nan 8.150 nan 0.000 0.443 63 A N 0.114 122.893 122.820 -0.067 0.000 1.972 63 A HA -0.147 4.189 4.320 0.026 0.000 0.219 63 A C 1.615 179.174 177.584 -0.041 0.000 1.169 63 A CA 1.644 53.643 52.037 -0.063 0.000 0.635 63 A CB -0.429 18.531 19.000 -0.066 0.000 0.810 63 A HN 0.503 nan 8.150 nan 0.000 0.446 64 N N -0.034 118.648 118.700 -0.029 0.000 2.270 64 N HA 0.054 4.810 4.740 0.026 0.000 0.198 64 N C 0.346 175.849 175.510 -0.013 0.000 1.117 64 N CA 0.354 53.393 53.050 -0.019 0.000 0.845 64 N CB 0.084 38.563 38.487 -0.012 0.000 0.980 64 N HN 0.346 nan 8.380 nan 0.000 0.486 65 S N 2.159 117.851 115.700 -0.014 0.000 2.558 65 S HA 0.084 4.569 4.470 0.026 0.000 0.288 65 S C -1.054 173.544 174.600 -0.004 0.000 1.318 65 S CA -0.853 57.345 58.200 -0.005 0.000 1.056 65 S CB 0.846 64.045 63.200 -0.002 0.000 0.853 65 S HN 0.142 nan 8.310 nan 0.000 0.505 66 P HA 0.103 nan 4.420 nan 0.000 0.241 66 P C -0.258 177.044 177.300 0.003 0.000 1.191 66 P CA 0.191 63.291 63.100 0.001 0.000 0.771 66 P CB -0.098 31.604 31.700 0.003 0.000 0.929 67 D N 1.702 122.106 120.400 0.007 0.000 2.316 67 D HA 0.096 4.752 4.640 0.026 0.000 0.245 67 D C -1.372 174.933 176.300 0.007 0.000 1.171 67 D CA -2.389 51.618 54.000 0.012 0.000 0.856 67 D CB 1.226 42.039 40.800 0.022 0.000 1.090 67 D HN 0.008 nan 8.370 nan 0.000 0.476 68 P HA -0.067 nan 4.420 nan 0.000 0.230 68 P C 1.251 178.551 177.300 0.000 0.000 1.158 68 P CA 0.156 63.254 63.100 -0.002 0.000 0.769 68 P CB 0.481 32.180 31.700 -0.002 0.000 0.807 69 L N -0.277 120.955 121.223 0.016 0.000 2.418 69 L HA 0.131 4.487 4.340 0.026 0.000 0.218 69 L C 2.507 179.393 176.870 0.026 0.000 1.125 69 L CA 0.837 55.695 54.840 0.030 0.000 0.835 69 L CB -1.671 40.421 42.059 0.054 0.000 0.953 69 L HN -0.078 nan 8.230 nan 0.000 0.454 70 A N -0.774 122.054 122.820 0.014 0.000 2.125 70 A HA -0.114 4.222 4.320 0.026 0.000 0.219 70 A C 1.679 179.233 177.584 -0.049 0.000 1.156 70 A CA 1.342 53.377 52.037 -0.003 0.000 0.671 70 A CB -0.348 18.651 19.000 -0.003 0.000 0.794 70 A HN 0.508 nan 8.150 nan 0.000 0.459 71 N N -0.487 118.183 118.700 -0.049 0.000 2.238 71 N HA 0.099 4.855 4.740 0.026 0.000 0.235 71 N C -0.542 174.912 175.510 -0.092 0.000 1.209 71 N CA 0.038 53.041 53.050 -0.077 0.000 0.879 71 N CB 0.628 39.071 38.487 -0.074 0.000 1.136 71 N HN 0.440 nan 8.380 nan 0.000 0.517 72 Q N -0.203 119.556 119.800 -0.069 0.000 2.418 72 Q HA 0.312 4.668 4.340 0.026 0.000 0.276 72 Q C -0.426 175.568 176.000 -0.010 0.000 1.081 72 Q CA -0.716 55.029 55.803 -0.097 0.000 0.864 72 Q CB 0.637 29.343 28.738 -0.054 0.000 1.384 72 Q HN 0.064 nan 8.270 nan 0.000 0.467 73 Y N 0.718 121.034 120.300 0.027 0.000 2.895 73 Y HA -0.011 4.555 4.550 0.026 0.000 0.334 73 Y C 1.137 177.081 175.900 0.072 0.000 1.261 73 Y CA 0.885 59.018 58.100 0.056 0.000 1.560 73 Y CB 0.016 38.516 38.460 0.067 0.000 1.253 73 Y HN 0.400 nan 8.280 nan 0.000 0.582 74 T N 3.467 118.182 114.554 0.269 0.000 2.905 74 T HA 0.431 4.797 4.350 0.026 0.000 0.283 74 T C -0.165 174.648 174.700 0.189 0.000 1.031 74 T CA -1.072 61.163 62.100 0.224 0.000 1.002 74 T CB 0.799 69.818 68.868 0.250 0.000 1.200 74 T HN 0.454 nan 8.240 nan 0.000 0.560 75 R N 0.895 121.486 120.500 0.151 0.000 2.537 75 R HA 0.096 4.452 4.340 0.026 0.000 0.281 75 R C 1.646 177.956 176.300 0.017 0.000 0.988 75 R CA 0.616 56.748 56.100 0.054 0.000 1.077 75 R CB -0.109 30.211 30.300 0.033 0.000 0.932 75 R HN 0.914 nan 8.270 nan 0.000 0.409 76 G N 3.899 112.598 108.800 -0.167 0.000 2.476 76 G HA2 -0.278 3.698 3.960 0.026 0.000 0.218 76 G HA3 -0.278 3.698 3.960 0.026 0.000 0.218 76 G C 0.903 175.854 174.900 0.085 0.000 1.164 76 G CA 0.457 45.369 45.100 -0.312 0.000 0.768 76 G HN 0.577 nan 8.290 nan 0.000 0.560 77 F N 1.547 121.449 119.950 -0.080 0.000 2.802 77 F HA 0.383 4.926 4.527 0.026 0.000 0.300 77 F C 1.490 177.253 175.800 -0.062 0.000 1.168 77 F CA -0.039 57.892 58.000 -0.114 0.000 1.433 77 F CB -0.534 38.422 39.000 -0.073 0.000 1.115 77 F HN 0.350 nan 8.300 nan 0.000 0.582 78 G N -0.972 107.937 108.800 0.182 0.000 2.397 78 G HA2 -0.012 3.964 3.960 0.026 0.000 0.453 78 G HA3 -0.012 3.964 3.960 0.026 0.000 0.453 78 G C -1.287 173.732 174.900 0.198 0.000 1.579 78 G CA -1.278 43.931 45.100 0.183 0.000 0.906 78 G HN 0.136 nan 8.290 nan 0.000 0.675 79 H N 3.523 122.657 119.070 0.107 0.000 3.192 79 H HA 0.213 4.785 4.556 0.026 0.000 0.295 79 H C -1.044 174.328 175.328 0.074 0.000 0.943 79 H CA -0.226 55.876 56.048 0.090 0.000 1.416 79 H CB 1.047 30.868 29.762 0.099 0.000 1.434 79 H HN 0.203 nan 8.280 nan 0.000 0.565 80 P HA -0.212 nan 4.420 nan 0.000 0.216 80 P C 1.574 178.766 177.300 -0.179 0.000 1.153 80 P CA 1.670 64.685 63.100 -0.142 0.000 0.858 80 P CB 0.158 31.772 31.700 -0.145 0.000 0.789 81 R N -0.601 119.683 120.500 -0.361 0.000 2.096 81 R HA -0.101 4.255 4.340 0.026 0.000 0.235 81 R C 2.245 178.534 176.300 -0.019 0.000 1.127 81 R CA 1.057 57.059 56.100 -0.165 0.000 0.968 81 R CB -0.860 29.343 30.300 -0.162 0.000 0.861 81 R HN 0.202 nan 8.270 nan 0.000 0.440 82 L N 0.079 121.333 121.223 0.052 0.000 2.072 82 L HA -0.123 4.233 4.340 0.026 0.000 0.205 82 L C 2.195 179.066 176.870 0.002 0.000 1.079 82 L CA 1.000 55.914 54.840 0.124 0.000 0.752 82 L CB -0.202 41.999 42.059 0.238 0.000 0.906 82 L HN 0.105 nan 8.230 nan 0.000 0.436 83 V N 0.040 119.958 119.914 0.008 0.000 2.343 83 V HA -0.352 3.784 4.120 0.026 0.000 0.247 83 V C 2.466 178.525 176.094 -0.060 0.000 1.051 83 V CA 1.896 64.183 62.300 -0.023 0.000 1.036 83 V CB -0.263 31.575 31.823 0.024 0.000 0.654 83 V HN 0.546 nan 8.190 nan 0.000 0.451 84 Q N -0.707 119.064 119.800 -0.048 0.000 2.050 84 Q HA -0.175 4.181 4.340 0.026 0.000 0.202 84 Q C 2.357 178.313 176.000 -0.073 0.000 0.980 84 Q CA 2.001 57.774 55.803 -0.050 0.000 0.840 84 Q CB -0.427 28.289 28.738 -0.037 0.000 0.898 84 Q HN 0.695 nan 8.270 nan 0.000 0.424 85 A N 0.264 123.039 122.820 -0.075 0.000 1.898 85 A HA -0.164 4.172 4.320 0.026 0.000 0.216 85 A C 1.953 179.358 177.584 -0.298 0.000 1.181 85 A CA 1.006 52.981 52.037 -0.103 0.000 0.620 85 A CB -0.547 18.464 19.000 0.018 0.000 0.819 85 A HN 0.275 nan 8.150 nan 0.000 0.442 86 L N 0.383 121.360 121.223 -0.410 0.000 2.042 86 L HA -0.153 4.203 4.340 0.026 0.000 0.210 86 L C 2.963 179.686 176.870 -0.244 0.000 1.076 86 L CA 2.416 56.940 54.840 -0.528 0.000 0.749 86 L CB -1.012 40.731 42.059 -0.526 0.000 0.893 86 L HN 0.559 nan 8.230 nan 0.000 0.432 87 S N -1.081 114.518 115.700 -0.168 0.000 2.368 87 S HA -0.244 4.242 4.470 0.026 0.000 0.225 87 S C 2.209 176.743 174.600 -0.111 0.000 1.030 87 S CA 1.420 59.556 58.200 -0.107 0.000 0.999 87 S CB -0.199 62.961 63.200 -0.067 0.000 0.844 87 S HN 0.268 nan 8.310 nan 0.000 0.459 88 K N 1.303 121.633 120.400 -0.116 0.000 2.063 88 K HA 0.082 4.418 4.320 0.026 0.000 0.208 88 K C 2.076 178.602 176.600 -0.124 0.000 1.048 88 K CA 1.474 57.704 56.287 -0.095 0.000 0.928 88 K CB -0.933 31.528 32.500 -0.065 0.000 0.713 88 K HN 0.484 nan 8.250 nan 0.000 0.442 89 L N -0.612 120.492 121.223 -0.199 0.000 1.973 89 L HA -0.172 4.184 4.340 0.026 0.000 0.208 89 L C 1.852 178.499 176.870 -0.372 0.000 1.073 89 L CA 1.771 56.437 54.840 -0.290 0.000 0.746 89 L CB -0.457 41.326 42.059 -0.460 0.000 0.891 89 L HN 0.231 nan 8.230 nan 0.000 0.433 90 Y N -0.062 120.076 120.300 -0.270 0.000 2.421 90 Y HA -0.155 4.411 4.550 0.027 0.000 0.292 90 Y C 2.896 178.645 175.900 -0.251 0.000 1.136 90 Y CA 1.220 59.123 58.100 -0.329 0.000 1.255 90 Y CB -0.429 37.612 38.460 -0.698 0.000 0.991 90 Y HN 0.212 nan 8.280 nan 0.000 0.552 91 S N -0.072 115.567 115.700 -0.102 0.000 2.368 91 S HA -0.234 4.252 4.470 0.026 0.000 0.225 91 S C 1.972 176.516 174.600 -0.093 0.000 1.030 91 S CA 1.573 59.709 58.200 -0.107 0.000 0.999 91 S CB -0.294 62.847 63.200 -0.098 0.000 0.844 91 S HN 0.631 nan 8.310 nan 0.000 0.459 92 Q N 0.654 120.403 119.800 -0.085 0.000 2.172 92 Q HA 0.064 4.420 4.340 0.026 0.000 0.200 92 Q C 1.958 177.932 176.000 -0.043 0.000 0.964 92 Q CA 0.917 56.683 55.803 -0.061 0.000 0.855 92 Q CB -0.481 28.226 28.738 -0.052 0.000 0.918 92 Q HN 0.451 nan 8.270 nan 0.000 0.444 93 L N 0.418 121.611 121.223 -0.049 0.000 2.179 93 L HA -0.011 4.345 4.340 0.026 0.000 0.208 93 L C 2.194 179.094 176.870 0.049 0.000 1.096 93 L CA 0.373 55.217 54.840 0.005 0.000 0.779 93 L CB -0.069 41.989 42.059 -0.001 0.000 0.922 93 L HN 0.095 nan 8.230 nan 0.000 0.443 94 V N -0.991 118.944 119.914 0.035 0.000 3.649 94 V HA -0.007 4.129 4.120 0.026 0.000 0.275 94 V C 0.554 176.619 176.094 -0.048 0.000 1.281 94 V CA 0.499 62.829 62.300 0.050 0.000 1.143 94 V CB -0.393 31.484 31.823 0.090 0.000 0.892 94 V HN 0.598 nan 8.190 nan 0.000 0.441 95 D N 1.603 121.965 120.400 -0.063 0.000 2.800 95 D HA -0.198 4.457 4.640 0.026 0.000 0.232 95 D C 0.197 176.410 176.300 -0.145 0.000 1.137 95 D CA 1.403 55.353 54.000 -0.082 0.000 0.718 95 D CB -0.595 40.172 40.800 -0.055 0.000 1.084 95 D HN 0.860 nan 8.370 nan 0.000 0.432 96 R N -1.686 118.696 120.500 -0.196 0.000 2.629 96 R HA 0.481 4.836 4.340 0.026 0.000 0.266 96 R C -0.773 175.387 176.300 -0.234 0.000 1.051 96 R CA -0.471 55.465 56.100 -0.274 0.000 0.895 96 R CB 0.758 30.753 30.300 -0.508 0.000 1.246 96 R HN 0.009 nan 8.270 nan 0.000 0.459 97 T N 2.005 116.448 114.554 -0.185 0.000 2.738 97 T HA 0.346 4.712 4.350 0.026 0.000 0.293 97 T C 0.623 175.249 174.700 -0.123 0.000 0.913 97 T CA -0.654 61.370 62.100 -0.126 0.000 1.103 97 T CB -0.128 68.690 68.868 -0.084 0.000 0.880 97 T HN 0.503 nan 8.240 nan 0.000 0.526 98 I N 1.276 121.793 120.570 -0.088 0.000 2.385 98 I HA 0.447 4.633 4.170 0.026 0.000 0.294 98 I C 0.053 176.186 176.117 0.027 0.000 0.988 98 I CA -0.825 60.477 61.300 0.003 0.000 1.265 98 I CB 1.043 39.083 38.000 0.067 0.000 1.388 98 I HN 0.521 nan 8.210 nan 0.000 0.480 99 N N 8.358 127.100 118.700 0.070 0.000 2.431 99 N HA 0.190 4.946 4.740 0.026 0.000 0.265 99 N C -1.724 173.819 175.510 0.054 0.000 1.184 99 N CA -1.633 51.450 53.050 0.054 0.000 0.943 99 N CB 1.165 39.693 38.487 0.068 0.000 1.080 99 N HN 0.516 nan 8.380 nan 0.000 0.477 100 P HA -0.099 nan 4.420 nan 0.000 0.222 100 P C 1.084 178.412 177.300 0.046 0.000 1.147 100 P CA 0.956 64.068 63.100 0.020 0.000 0.790 100 P CB 0.384 32.083 31.700 -0.002 0.000 0.780 101 M N -1.642 117.993 119.600 0.058 0.000 2.486 101 M HA 0.079 4.575 4.480 0.026 0.000 0.264 101 M C 1.893 178.259 176.300 0.111 0.000 1.125 101 M CA 1.262 56.614 55.300 0.086 0.000 1.144 101 M CB -1.651 30.993 32.600 0.073 0.000 1.353 101 M HN -0.068 nan 8.290 nan 0.000 0.466 102 T N -1.123 113.482 114.554 0.085 0.000 2.975 102 T HA 0.179 4.545 4.350 0.026 0.000 0.257 102 T C 0.812 175.543 174.700 0.052 0.000 1.003 102 T CA 0.271 62.414 62.100 0.072 0.000 0.932 102 T CB 0.359 69.271 68.868 0.073 0.000 1.087 102 T HN 0.324 nan 8.240 nan 0.000 0.512 103 E N 0.580 120.828 120.200 0.081 0.000 2.624 103 E HA 0.359 4.725 4.350 0.026 0.000 0.210 103 E C -0.610 176.058 176.600 0.114 0.000 0.997 103 E CA -0.170 56.297 56.400 0.111 0.000 0.999 103 E CB 1.831 31.667 29.700 0.226 0.000 1.040 103 E HN 0.249 nan 8.360 nan 0.000 0.469 104 V N 1.030 120.986 119.914 0.069 0.000 2.888 104 V HA 0.557 4.693 4.120 0.026 0.000 0.309 104 V C -2.090 174.021 176.094 0.029 0.000 1.114 104 V CA -1.025 61.322 62.300 0.077 0.000 0.940 104 V CB 2.147 34.008 31.823 0.062 0.000 1.021 104 V HN 0.109 nan 8.190 nan 0.000 0.426 105 L N 6.394 127.634 121.223 0.028 0.000 2.410 105 L HA 0.791 5.147 4.340 0.026 0.000 0.270 105 L C -0.967 175.929 176.870 0.043 0.000 0.983 105 L CA -0.147 54.664 54.840 -0.049 0.000 0.822 105 L CB 2.145 44.090 42.059 -0.190 0.000 1.285 105 L HN 0.554 nan 8.230 nan 0.000 0.409 106 V N 3.603 123.541 119.914 0.039 0.000 2.567 106 V HA 0.768 4.904 4.120 0.026 0.000 0.289 106 V C 0.374 176.510 176.094 0.070 0.000 1.049 106 V CA 0.157 62.551 62.300 0.158 0.000 0.969 106 V CB 1.532 33.487 31.823 0.220 0.000 0.995 106 V HN 0.976 nan 8.190 nan 0.000 0.471 107 T N 0.473 115.136 114.554 0.181 0.000 2.838 107 T HA 0.534 4.900 4.350 0.026 0.000 0.292 107 T C -0.607 174.229 174.700 0.227 0.000 1.113 107 T CA -0.734 61.493 62.100 0.212 0.000 1.008 107 T CB 1.613 70.585 68.868 0.173 0.000 1.259 107 T HN 0.164 nan 8.240 nan 0.000 0.520 108 V N 2.282 122.331 119.914 0.226 0.000 2.149 108 V HA 0.555 4.691 4.120 0.026 0.000 0.245 108 V C 1.341 177.532 176.094 0.160 0.000 1.349 108 V CA 0.886 63.292 62.300 0.177 0.000 1.289 108 V CB -1.111 30.795 31.823 0.140 0.000 1.401 108 V HN 1.506 nan 8.190 nan 0.000 0.501 109 G N 3.812 112.699 108.800 0.144 0.000 2.795 109 G HA2 0.076 4.052 3.960 0.026 0.000 0.664 109 G HA3 0.076 4.052 3.960 0.026 0.000 0.664 109 G C 0.719 175.652 174.900 0.054 0.000 1.381 109 G CA -0.152 45.007 45.100 0.099 0.000 0.853 109 G HN 1.089 nan 8.290 nan 0.000 0.545 110 A N -0.764 122.031 122.820 -0.041 0.000 2.070 110 A HA 0.085 4.421 4.320 0.026 0.000 0.220 110 A C 1.966 179.590 177.584 0.066 0.000 1.159 110 A CA 2.455 54.440 52.037 -0.087 0.000 0.656 110 A CB -0.435 18.438 19.000 -0.213 0.000 0.800 110 A HN 1.204 nan 8.150 nan 0.000 0.453 111 Y N -0.018 120.320 120.300 0.064 0.000 2.070 111 Y HA -0.233 4.332 4.550 0.025 0.000 0.280 111 Y C 2.565 178.563 175.900 0.163 0.000 1.148 111 Y CA 2.272 60.461 58.100 0.149 0.000 1.125 111 Y CB 0.032 38.567 38.460 0.125 0.000 0.975 111 Y HN 0.426 nan 8.280 nan 0.000 0.492 112 E N -0.171 120.236 120.200 0.344 0.000 2.274 112 E HA -0.150 4.216 4.350 0.026 0.000 0.194 112 E C 2.086 178.844 176.600 0.263 0.000 0.996 112 E CA 0.686 57.272 56.400 0.309 0.000 0.840 112 E CB -0.053 29.801 29.700 0.256 0.000 0.772 112 E HN 0.533 nan 8.360 nan 0.000 0.491 113 A N 1.039 123.956 122.820 0.162 0.000 1.873 113 A HA -0.115 4.221 4.320 0.026 0.000 0.215 113 A C 2.205 179.829 177.584 0.067 0.000 1.186 113 A CA 0.762 52.848 52.037 0.082 0.000 0.616 113 A CB -0.580 18.417 19.000 -0.006 0.000 0.823 113 A HN 0.262 nan 8.150 nan 0.000 0.442 114 L N -2.042 119.224 121.223 0.073 0.000 2.042 114 L HA -0.219 4.137 4.340 0.026 0.000 0.210 114 L C 2.579 179.505 176.870 0.093 0.000 1.076 114 L CA 1.875 56.749 54.840 0.057 0.000 0.749 114 L CB -0.583 41.525 42.059 0.082 0.000 0.893 114 L HN 0.609 nan 8.230 nan 0.000 0.432 115 Y N 0.394 120.728 120.300 0.056 0.000 2.145 115 Y HA -0.277 4.288 4.550 0.024 0.000 0.286 115 Y C 2.460 178.396 175.900 0.060 0.000 1.145 115 Y CA 1.373 59.521 58.100 0.081 0.000 1.148 115 Y CB -0.299 38.250 38.460 0.148 0.000 0.981 115 Y HN 0.108 nan 8.280 nan 0.000 0.507 116 A N -0.763 122.134 122.820 0.129 0.000 1.902 116 A HA -0.180 4.156 4.320 0.026 0.000 0.217 116 A C 2.221 179.760 177.584 -0.075 0.000 1.181 116 A CA 2.264 54.315 52.037 0.022 0.000 0.623 116 A CB -1.329 17.741 19.000 0.117 0.000 0.818 116 A HN 0.514 nan 8.150 nan 0.000 0.443 117 T N 0.279 114.811 114.554 -0.038 0.000 2.674 117 T HA -0.104 4.262 4.350 0.026 0.000 0.265 117 T C 1.824 176.500 174.700 -0.041 0.000 1.039 117 T CA 1.658 63.751 62.100 -0.013 0.000 1.150 117 T CB -0.389 68.456 68.868 -0.040 0.000 0.864 117 T HN 0.416 nan 8.240 nan 0.000 0.427 118 I N 0.844 121.349 120.570 -0.108 0.000 2.163 118 I HA -0.154 4.032 4.170 0.026 0.000 0.240 118 I C 2.889 178.893 176.117 -0.189 0.000 1.081 118 I CA 1.023 62.242 61.300 -0.134 0.000 1.353 118 I CB -0.347 37.575 38.000 -0.131 0.000 1.054 118 I HN 0.126 nan 8.210 nan 0.000 0.407 119 Q N 0.440 120.047 119.800 -0.322 0.000 2.181 119 Q HA -0.150 4.206 4.340 0.026 0.000 0.205 119 Q C 2.217 178.074 176.000 -0.237 0.000 0.980 119 Q CA 1.785 57.385 55.803 -0.338 0.000 0.862 119 Q CB -0.572 27.839 28.738 -0.544 0.000 0.905 119 Q HN 0.628 nan 8.270 nan 0.000 0.429 120 G N -1.420 107.237 108.800 -0.238 0.000 2.777 120 G HA2 -0.110 3.866 3.960 0.026 0.000 0.211 120 G HA3 -0.110 3.866 3.960 0.026 0.000 0.211 120 G C 1.006 175.608 174.900 -0.496 0.000 1.149 120 G CA 0.072 44.979 45.100 -0.323 0.000 0.785 120 G HN 0.326 nan 8.290 nan 0.000 0.536 121 H N -1.406 117.587 119.070 -0.127 0.000 3.233 121 H HA 0.223 4.795 4.556 0.026 0.000 0.263 121 H C -0.150 175.108 175.328 -0.117 0.000 1.168 121 H CA -0.002 55.977 56.048 -0.116 0.000 1.159 121 H CB 1.436 31.124 29.762 -0.124 0.000 1.593 121 H HN 0.191 nan 8.280 nan 0.000 0.580 122 V N 0.397 120.282 119.914 -0.049 0.000 2.483 122 V HA 0.452 4.588 4.120 0.026 0.000 0.297 122 V C -0.769 175.272 176.094 -0.087 0.000 1.027 122 V CA -0.671 61.586 62.300 -0.071 0.000 0.855 122 V CB 2.695 34.460 31.823 -0.097 0.000 0.995 122 V HN -0.057 nan 8.190 nan 0.000 0.424 123 D N 3.418 123.774 120.400 -0.073 0.000 2.440 123 D HA 0.320 4.976 4.640 0.026 0.000 0.258 123 D C 0.043 176.302 176.300 -0.069 0.000 1.092 123 D CA -0.445 53.514 54.000 -0.069 0.000 1.016 123 D CB 1.671 42.438 40.800 -0.055 0.000 1.141 123 D HN 0.733 nan 8.370 nan 0.000 0.552 124 E N -0.168 119.996 120.200 -0.061 0.000 2.585 124 E HA 0.228 4.594 4.350 0.026 0.000 0.252 124 E C 0.665 177.231 176.600 -0.057 0.000 0.981 124 E CA 0.977 57.343 56.400 -0.058 0.000 0.943 124 E CB 0.359 30.032 29.700 -0.046 0.000 0.923 124 E HN 0.718 nan 8.360 nan 0.000 0.486 125 G N 4.086 112.848 108.800 -0.064 0.000 2.217 125 G HA2 -0.224 3.752 3.960 0.026 0.000 0.246 125 G HA3 -0.224 3.752 3.960 0.026 0.000 0.246 125 G C 0.043 174.894 174.900 -0.081 0.000 0.990 125 G CA -0.028 45.033 45.100 -0.066 0.000 0.627 125 G HN 0.550 nan 8.290 nan 0.000 0.522 126 D N 1.797 122.146 120.400 -0.086 0.000 2.455 126 D HA 0.357 5.013 4.640 0.026 0.000 0.241 126 D C 0.700 176.919 176.300 -0.136 0.000 1.138 126 D CA 0.526 54.465 54.000 -0.102 0.000 0.877 126 D CB 0.643 41.386 40.800 -0.094 0.000 1.187 126 D HN 0.543 nan 8.370 nan 0.000 0.451 127 E N 0.553 120.655 120.200 -0.163 0.000 2.249 127 E HA 0.385 4.751 4.350 0.026 0.000 0.280 127 E C -0.712 175.733 176.600 -0.258 0.000 1.016 127 E CA -0.707 55.563 56.400 -0.216 0.000 0.830 127 E CB 1.737 31.293 29.700 -0.240 0.000 1.081 127 E HN 0.081 nan 8.360 nan 0.000 0.395 128 V N 4.347 124.084 119.914 -0.295 0.000 2.443 128 V HA 0.223 4.359 4.120 0.026 0.000 0.293 128 V C -0.395 175.461 176.094 -0.397 0.000 1.021 128 V CA -0.849 61.258 62.300 -0.321 0.000 0.848 128 V CB 1.292 32.946 31.823 -0.281 0.000 0.998 128 V HN 0.556 nan 8.190 nan 0.000 0.424 129 I N 6.626 126.957 120.570 -0.399 0.000 2.371 129 I HA 0.576 4.762 4.170 0.026 0.000 0.290 129 I C -0.544 175.390 176.117 -0.306 0.000 1.028 129 I CA 0.475 61.544 61.300 -0.385 0.000 1.345 129 I CB 0.498 38.249 38.000 -0.415 0.000 1.407 129 I HN 0.533 nan 8.210 nan 0.000 0.501 130 I N 8.005 128.391 120.570 -0.305 0.000 2.465 130 I HA 0.409 4.595 4.170 0.026 0.000 0.291 130 I C -0.532 175.619 176.117 0.058 0.000 1.014 130 I CA -0.573 60.623 61.300 -0.174 0.000 1.093 130 I CB 1.768 39.573 38.000 -0.325 0.000 1.267 130 I HN 0.485 nan 8.210 nan 0.000 0.431 131 I N 5.465 126.132 120.570 0.162 0.000 2.365 131 I HA 0.239 4.425 4.170 0.026 0.000 0.291 131 I C 0.095 176.448 176.117 0.393 0.000 1.004 131 I CA -0.352 61.097 61.300 0.248 0.000 1.311 131 I CB 0.866 38.980 38.000 0.190 0.000 1.401 131 I HN 0.542 nan 8.210 nan 0.000 0.491 132 E N 7.553 127.970 120.200 0.360 0.000 2.266 132 E HA 0.326 4.691 4.350 0.026 0.000 0.277 132 E C -2.355 174.294 176.600 0.083 0.000 1.018 132 E CA -1.843 54.708 56.400 0.252 0.000 0.840 132 E CB 0.975 30.823 29.700 0.247 0.000 1.082 132 E HN 0.275 nan 8.360 nan 0.000 0.395 133 P HA 0.096 nan 4.420 nan 0.000 0.275 133 P C -1.080 176.235 177.300 0.024 0.000 1.228 133 P CA -0.159 62.664 63.100 -0.462 0.000 0.786 133 P CB 0.268 31.642 31.700 -0.545 0.000 0.927 134 F N 0.288 120.234 119.950 -0.007 0.000 2.546 134 F HA 0.617 5.160 4.527 0.025 0.000 0.320 134 F C -0.442 175.381 175.800 0.039 0.000 1.076 134 F CA -1.941 56.114 58.000 0.091 0.000 0.928 134 F CB 0.541 39.717 39.000 0.292 0.000 1.189 134 F HN 0.096 nan 8.300 nan 0.000 0.465 135 F N 4.376 124.183 119.950 -0.238 0.000 2.602 135 F HA 0.072 4.617 4.527 0.029 0.000 0.385 135 F C 1.665 177.398 175.800 -0.111 0.000 1.063 135 F CA -0.647 57.176 58.000 -0.295 0.000 1.233 135 F CB 0.316 38.968 39.000 -0.581 0.000 1.067 135 F HN 0.724 nan 8.300 nan 0.000 0.564 136 D N 3.879 124.112 120.400 -0.278 0.000 2.218 136 D HA -0.236 4.420 4.640 0.026 0.000 0.204 136 D C 2.086 178.318 176.300 -0.114 0.000 0.976 136 D CA 1.512 55.398 54.000 -0.188 0.000 0.853 136 D CB -1.364 39.284 40.800 -0.254 0.000 0.939 136 D HN 0.615 nan 8.370 nan 0.000 0.481 137 C N -0.702 118.316 119.300 -0.470 0.000 2.456 137 C HA 0.031 4.507 4.460 0.026 0.000 0.279 137 C C 2.446 177.483 174.990 0.079 0.000 1.427 137 C CA -0.442 58.478 59.018 -0.163 0.000 1.778 137 C CB -1.663 25.833 27.740 -0.406 0.000 1.842 137 C HN 0.077 nan 8.230 nan 0.000 0.531 138 Y N 2.310 122.663 120.300 0.088 0.000 2.114 138 Y HA -0.148 4.417 4.550 0.025 0.000 0.282 138 Y C 2.690 178.578 175.900 -0.020 0.000 1.165 138 Y CA 1.943 60.059 58.100 0.027 0.000 1.148 138 Y CB -1.230 37.224 38.460 -0.009 0.000 0.972 138 Y HN 0.554 nan 8.280 nan 0.000 0.504 139 E N 0.246 120.569 120.200 0.204 0.000 2.046 139 E HA -0.133 4.233 4.350 0.026 0.000 0.190 139 E C -0.696 175.990 176.600 0.142 0.000 0.982 139 E CA 1.178 57.661 56.400 0.138 0.000 0.800 139 E CB -0.806 29.072 29.700 0.296 0.000 0.756 139 E HN 0.231 nan 8.360 nan 0.000 0.449 140 P HA -0.159 nan 4.420 nan 0.000 0.218 140 P C 1.498 178.870 177.300 0.119 0.000 1.149 140 P CA 1.388 64.576 63.100 0.147 0.000 0.817 140 P CB -0.151 31.660 31.700 0.185 0.000 0.785 141 M N -0.251 119.432 119.600 0.138 0.000 2.099 141 M HA -0.105 4.391 4.480 0.026 0.000 0.262 141 M C 2.286 178.588 176.300 0.003 0.000 1.067 141 M CA 1.844 57.216 55.300 0.120 0.000 1.124 141 M CB -0.924 31.765 32.600 0.147 0.000 1.353 141 M HN -0.135 nan 8.290 nan 0.000 0.410 142 V N -1.827 118.076 119.914 -0.019 0.000 2.515 142 V HA -0.178 3.958 4.120 0.026 0.000 0.250 142 V C 2.002 178.046 176.094 -0.083 0.000 1.058 142 V CA 1.526 63.777 62.300 -0.081 0.000 1.064 142 V CB -0.878 30.872 31.823 -0.122 0.000 0.675 142 V HN 0.385 nan 8.190 nan 0.000 0.461 143 K N 1.090 121.461 120.400 -0.049 0.000 2.026 143 K HA 0.012 4.348 4.320 0.026 0.000 0.208 143 K C 2.444 178.970 176.600 -0.122 0.000 1.048 143 K CA 1.577 57.830 56.287 -0.058 0.000 0.929 143 K CB -0.580 31.915 32.500 -0.008 0.000 0.713 143 K HN 0.580 nan 8.250 nan 0.000 0.439 144 A N 1.144 123.862 122.820 -0.170 0.000 2.024 144 A HA -0.102 4.234 4.320 0.026 0.000 0.220 144 A C 2.117 179.551 177.584 -0.250 0.000 1.164 144 A CA 1.806 53.627 52.037 -0.360 0.000 0.643 144 A CB -0.418 18.319 19.000 -0.440 0.000 0.806 144 A HN 0.356 nan 8.150 nan 0.000 0.451 145 A N -2.115 120.606 122.820 -0.166 0.000 2.251 145 A HA 0.423 4.759 4.320 0.026 0.000 0.209 145 A C 1.785 179.296 177.584 -0.121 0.000 1.187 145 A CA 1.157 53.105 52.037 -0.148 0.000 0.823 145 A CB -0.720 18.188 19.000 -0.153 0.000 0.846 145 A HN 1.827 nan 8.150 nan 0.000 0.486 146 G N -1.795 106.935 108.800 -0.116 0.000 2.157 146 G HA2 -0.053 3.923 3.960 0.026 0.000 0.248 146 G HA3 -0.053 3.923 3.960 0.026 0.000 0.248 146 G C 0.740 175.586 174.900 -0.089 0.000 0.979 146 G CA 0.310 45.355 45.100 -0.092 0.000 0.650 146 G HN 1.341 nan 8.290 nan 0.000 0.529 147 G N -0.645 108.093 108.800 -0.102 0.000 2.599 147 G HA2 0.569 4.545 3.960 0.026 0.000 0.264 147 G HA3 0.569 4.545 3.960 0.026 0.000 0.264 147 G C 0.053 174.883 174.900 -0.116 0.000 1.200 147 G CA -0.590 44.442 45.100 -0.114 0.000 0.896 147 G HN 0.726 nan 8.290 nan 0.000 0.536 148 I N 2.317 122.802 120.570 -0.142 0.000 2.428 148 I HA 0.236 4.421 4.170 0.026 0.000 0.279 148 I C -2.136 173.839 176.117 -0.236 0.000 1.040 148 I CA -1.964 59.245 61.300 -0.151 0.000 1.171 148 I CB 2.108 40.031 38.000 -0.128 0.000 1.312 148 I HN 0.255 nan 8.210 nan 0.000 0.470 149 P HA 0.188 nan 4.420 nan 0.000 0.271 149 P C -0.917 175.956 177.300 -0.711 0.000 1.216 149 P CA -0.235 62.525 63.100 -0.567 0.000 0.776 149 P CB 0.714 32.011 31.700 -0.672 0.000 0.881 150 R N 2.547 122.579 120.500 -0.780 0.000 2.439 150 R HA 0.545 4.900 4.340 0.026 0.000 0.310 150 R C -0.674 175.271 176.300 -0.593 0.000 0.955 150 R CA -0.528 55.231 56.100 -0.569 0.000 0.853 150 R CB 1.126 31.214 30.300 -0.353 0.000 1.171 150 R HN 0.367 nan 8.270 nan 0.000 0.449 151 F N 3.205 123.132 119.950 -0.038 0.000 2.480 151 F HA 0.576 5.117 4.527 0.023 0.000 0.329 151 F C 0.258 176.088 175.800 0.050 0.000 1.091 151 F CA -1.082 56.927 58.000 0.015 0.000 0.972 151 F CB 1.427 40.479 39.000 0.087 0.000 1.150 151 F HN 0.242 nan 8.300 nan 0.000 0.467 152 I N 3.339 124.063 120.570 0.256 0.000 2.499 152 I HA 0.453 4.639 4.170 0.026 0.000 0.288 152 I C -2.778 173.480 176.117 0.235 0.000 1.048 152 I CA -2.211 59.207 61.300 0.197 0.000 1.062 152 I CB 2.079 40.159 38.000 0.132 0.000 1.238 152 I HN 0.259 nan 8.210 nan 0.000 0.426 153 P HA 0.399 nan 4.420 nan 0.000 0.287 153 P C -0.898 176.528 177.300 0.210 0.000 1.270 153 P CA -0.553 62.712 63.100 0.274 0.000 0.844 153 P CB 1.527 33.426 31.700 0.332 0.000 1.068 154 L N 2.466 123.829 121.223 0.234 0.000 2.349 154 L HA 0.374 4.730 4.340 0.026 0.000 0.275 154 L C 0.876 177.884 176.870 0.231 0.000 1.115 154 L CA 0.052 55.028 54.840 0.227 0.000 0.820 154 L CB 0.109 42.311 42.059 0.239 0.000 1.135 154 L HN 0.299 nan 8.230 nan 0.000 0.445 155 K N 3.642 124.048 120.400 0.011 0.000 2.422 155 K HA 0.472 4.808 4.320 0.026 0.000 0.251 155 K C -2.592 173.681 176.600 -0.545 0.000 0.933 155 K CA -1.670 54.429 56.287 -0.313 0.000 0.798 155 K CB 2.239 34.640 32.500 -0.164 0.000 1.238 155 K HN 0.237 nan 8.250 nan 0.000 0.428 156 P HA 0.034 nan 4.420 nan 0.000 0.271 156 P C -0.998 176.086 177.300 -0.361 0.000 1.218 156 P CA -0.394 62.185 63.100 -0.868 0.000 0.780 156 P CB 0.449 31.561 31.700 -0.980 0.000 0.901 157 N N 2.798 121.377 118.700 -0.201 0.000 2.400 157 N HA -0.016 4.740 4.740 0.026 0.000 0.267 157 N C 0.736 176.196 175.510 -0.084 0.000 1.208 157 N CA 0.239 53.227 53.050 -0.102 0.000 0.951 157 N CB -0.327 38.134 38.487 -0.044 0.000 1.227 157 N HN 0.435 nan 8.380 nan 0.000 0.488 158 K N 0.480 120.830 120.400 -0.085 0.000 3.333 158 K HA -0.233 4.103 4.320 0.026 0.000 0.267 158 K C -0.381 176.189 176.600 -0.050 0.000 0.863 158 K CA 0.510 56.760 56.287 -0.062 0.000 0.646 158 K CB -1.140 31.337 32.500 -0.039 0.000 1.499 158 K HN 0.702 nan 8.250 nan 0.000 0.461 159 T N -2.539 111.976 114.554 -0.066 0.000 2.899 159 T HA 0.469 4.835 4.350 0.026 0.000 0.295 159 T C 0.817 175.509 174.700 -0.014 0.000 1.033 159 T CA -0.088 61.995 62.100 -0.028 0.000 1.084 159 T CB 1.889 70.743 68.868 -0.023 0.000 0.979 159 T HN 0.282 nan 8.240 nan 0.000 0.532 160 G N -0.243 108.561 108.800 0.007 0.000 4.876 160 G HA2 0.618 4.594 3.960 0.026 0.000 0.219 160 G HA3 0.618 4.594 3.960 0.026 0.000 0.219 160 G C 0.171 175.082 174.900 0.017 0.000 0.877 160 G CA 0.038 45.139 45.100 0.001 0.000 0.718 160 G HN 1.381 nan 8.290 nan 0.000 0.518 161 G N -0.269 108.556 108.800 0.041 0.000 2.347 161 G HA2 0.302 4.277 3.960 0.026 0.000 0.224 161 G HA3 0.302 4.277 3.960 0.026 0.000 0.224 161 G C -0.533 174.417 174.900 0.083 0.000 1.318 161 G CA -0.139 44.992 45.100 0.052 0.000 1.016 161 G HN 0.538 nan 8.290 nan 0.000 0.469 162 T N 1.707 116.304 114.554 0.072 0.000 2.784 162 T HA 0.486 4.851 4.350 0.026 0.000 0.291 162 T C 0.643 175.397 174.700 0.090 0.000 0.942 162 T CA 1.238 63.386 62.100 0.080 0.000 1.161 162 T CB -0.623 68.275 68.868 0.050 0.000 0.885 162 T HN 0.814 nan 8.240 nan 0.000 0.534 163 I N -0.201 120.445 120.570 0.126 0.000 3.595 163 I HA 0.846 5.031 4.170 0.026 0.000 0.289 163 I C 0.037 176.241 176.117 0.145 0.000 1.145 163 I CA -1.315 60.066 61.300 0.135 0.000 1.071 163 I CB 1.756 39.854 38.000 0.163 0.000 1.364 163 I HN 0.427 nan 8.210 nan 0.000 0.486 164 S N -0.177 115.616 115.700 0.155 0.000 2.681 164 S HA 0.368 4.854 4.470 0.026 0.000 0.299 164 S C 0.923 175.621 174.600 0.163 0.000 1.113 164 S CA 0.000 58.279 58.200 0.131 0.000 1.013 164 S CB 1.447 64.721 63.200 0.123 0.000 1.076 164 S HN 0.859 nan 8.310 nan 0.000 0.534 165 S N 2.458 118.189 115.700 0.051 0.000 2.474 165 S HA -0.005 4.481 4.470 0.026 0.000 0.235 165 S C 1.907 176.541 174.600 0.056 0.000 0.997 165 S CA 0.790 58.989 58.200 -0.001 0.000 0.949 165 S CB -0.805 62.316 63.200 -0.130 0.000 0.766 165 S HN 0.973 nan 8.310 nan 0.000 0.517 166 A N 2.744 125.573 122.820 0.014 0.000 1.972 166 A HA -0.113 4.223 4.320 0.026 0.000 0.219 166 A C 1.686 179.331 177.584 0.102 0.000 1.169 166 A CA 1.541 53.594 52.037 0.027 0.000 0.635 166 A CB -0.823 18.196 19.000 0.033 0.000 0.810 166 A HN 0.782 nan 8.150 nan 0.000 0.446 167 D N -2.986 117.508 120.400 0.157 0.000 2.340 167 D HA 0.035 4.691 4.640 0.026 0.000 0.220 167 D C -0.178 176.188 176.300 0.110 0.000 1.039 167 D CA -0.172 53.897 54.000 0.114 0.000 0.866 167 D CB -0.315 40.533 40.800 0.081 0.000 0.913 167 D HN 0.514 nan 8.370 nan 0.000 0.523 168 W N 1.898 123.179 121.300 -0.032 0.000 2.416 168 W HA 0.420 5.095 4.660 0.025 0.000 0.318 168 W C 0.062 176.549 176.519 -0.053 0.000 1.150 168 W CA -0.906 56.411 57.345 -0.047 0.000 1.392 168 W CB 0.567 29.976 29.460 -0.084 0.000 1.311 168 W HN -0.142 nan 8.180 nan 0.000 0.436 169 V N 2.994 122.963 119.914 0.091 0.000 3.102 169 V HA 0.798 4.934 4.120 0.026 0.000 0.312 169 V C -0.650 175.476 176.094 0.053 0.000 1.135 169 V CA -1.600 60.738 62.300 0.063 0.000 1.022 169 V CB 1.384 33.228 31.823 0.034 0.000 1.056 169 V HN 0.284 nan 8.190 nan 0.000 0.436 170 L N -0.229 121.026 121.223 0.054 0.000 2.352 170 L HA 0.799 5.155 4.340 0.026 0.000 0.269 170 L C -0.174 176.722 176.870 0.044 0.000 1.034 170 L CA -0.327 54.548 54.840 0.059 0.000 0.806 170 L CB 0.559 42.662 42.059 0.074 0.000 1.244 170 L HN 0.790 nan 8.230 nan 0.000 0.447 171 D N 0.293 120.721 120.400 0.046 0.000 2.352 171 D HA 0.183 4.839 4.640 0.026 0.000 0.245 171 D C 0.735 177.059 176.300 0.041 0.000 1.224 171 D CA 0.286 54.307 54.000 0.036 0.000 0.879 171 D CB 0.332 41.152 40.800 0.033 0.000 1.057 171 D HN 0.721 nan 8.370 nan 0.000 0.491 172 N N 2.790 121.510 118.700 0.033 0.000 2.149 172 N HA -0.186 4.570 4.740 0.026 0.000 0.188 172 N C 1.033 176.564 175.510 0.034 0.000 1.019 172 N CA 0.585 53.654 53.050 0.031 0.000 0.857 172 N CB 0.066 38.565 38.487 0.019 0.000 0.997 172 N HN 0.414 nan 8.380 nan 0.000 0.426 173 N N 1.019 119.737 118.700 0.031 0.000 2.188 173 N HA -0.144 4.612 4.740 0.026 0.000 0.184 173 N C 1.451 176.985 175.510 0.041 0.000 1.018 173 N CA 0.695 53.765 53.050 0.033 0.000 0.858 173 N CB -0.192 38.311 38.487 0.026 0.000 0.989 173 N HN 0.409 nan 8.380 nan 0.000 0.426 174 E N 0.860 121.085 120.200 0.043 0.000 2.110 174 E HA -0.105 4.261 4.350 0.026 0.000 0.193 174 E C 1.975 178.614 176.600 0.065 0.000 0.988 174 E CA 0.377 56.806 56.400 0.048 0.000 0.804 174 E CB 0.042 29.772 29.700 0.049 0.000 0.745 174 E HN 0.242 nan 8.360 nan 0.000 0.458 175 L N 1.197 122.468 121.223 0.080 0.000 1.976 175 L HA -0.215 4.140 4.340 0.026 0.000 0.209 175 L C 2.441 179.424 176.870 0.189 0.000 1.071 175 L CA 2.006 56.924 54.840 0.130 0.000 0.746 175 L CB -0.495 41.634 42.059 0.117 0.000 0.890 175 L HN 0.247 nan 8.230 nan 0.000 0.432 176 E N 0.138 120.404 120.200 0.111 0.000 2.160 176 E HA -0.237 4.128 4.350 0.026 0.000 0.195 176 E C 1.978 178.646 176.600 0.112 0.000 0.991 176 E CA 1.154 57.615 56.400 0.102 0.000 0.810 176 E CB -0.399 29.337 29.700 0.059 0.000 0.742 176 E HN 0.562 nan 8.360 nan 0.000 0.466 177 A N 1.451 124.313 122.820 0.070 0.000 1.978 177 A HA -0.140 4.196 4.320 0.026 0.000 0.220 177 A C 2.158 179.725 177.584 -0.029 0.000 1.170 177 A CA 1.023 53.073 52.037 0.022 0.000 0.636 177 A CB -0.369 18.643 19.000 0.020 0.000 0.810 177 A HN 0.168 nan 8.150 nan 0.000 0.448 178 L N -1.665 119.555 121.223 -0.003 0.000 2.217 178 L HA 0.146 4.502 4.340 0.026 0.000 0.211 178 L C 0.152 176.860 176.870 -0.270 0.000 1.107 178 L CA 0.805 55.575 54.840 -0.116 0.000 0.783 178 L CB -0.944 41.047 42.059 -0.113 0.000 0.919 178 L HN 0.296 nan 8.230 nan 0.000 0.442 179 F N 1.469 121.175 119.950 -0.407 0.000 2.467 179 F HA 0.222 4.766 4.527 0.029 0.000 0.362 179 F C 1.017 176.074 175.800 -1.237 0.000 1.090 179 F CA -0.148 57.390 58.000 -0.769 0.000 1.202 179 F CB 0.105 38.587 39.000 -0.863 0.000 1.113 179 F HN 0.240 nan 8.300 nan 0.000 0.541 180 N N 1.189 119.291 118.700 -0.997 0.000 3.418 180 N HA 0.154 4.910 4.740 0.026 0.000 0.316 180 N C -0.025 175.226 175.510 -0.430 0.000 1.601 180 N CA -0.616 51.883 53.050 -0.919 0.000 0.805 180 N CB 0.893 39.125 38.487 -0.426 0.000 1.873 180 N HN 0.234 nan 8.380 nan 0.000 0.615 181 E N 0.013 120.163 120.200 -0.083 0.000 2.502 181 E HA 0.101 4.467 4.350 0.026 0.000 0.194 181 E C 0.469 177.076 176.600 0.012 0.000 1.062 181 E CA 0.453 56.921 56.400 0.113 0.000 0.867 181 E CB 0.027 29.828 29.700 0.167 0.000 0.888 181 E HN 0.439 nan 8.360 nan 0.000 0.510 182 K N -0.359 119.994 120.400 -0.079 0.000 2.352 182 K HA 0.091 4.427 4.320 0.026 0.000 0.194 182 K C 0.234 176.754 176.600 -0.133 0.000 1.038 182 K CA 0.129 56.362 56.287 -0.091 0.000 1.023 182 K CB 0.527 32.964 32.500 -0.105 0.000 0.840 182 K HN -0.086 nan 8.250 nan 0.000 0.519 183 T N 2.001 116.440 114.554 -0.192 0.000 2.793 183 T HA -0.010 4.356 4.350 0.026 0.000 0.289 183 T C 0.877 175.483 174.700 -0.157 0.000 0.956 183 T CA 0.541 62.484 62.100 -0.261 0.000 1.177 183 T CB 1.073 69.676 68.868 -0.443 0.000 0.897 183 T HN 0.064 nan 8.240 nan 0.000 0.533 184 K N 3.212 123.512 120.400 -0.165 0.000 2.287 184 K HA 0.347 4.683 4.320 0.026 0.000 0.199 184 K C 0.484 177.004 176.600 -0.133 0.000 1.061 184 K CA 0.365 56.584 56.287 -0.114 0.000 0.976 184 K CB 0.421 32.861 32.500 -0.101 0.000 0.898 184 K HN 0.721 nan 8.250 nan 0.000 0.492 185 M N 0.253 119.739 119.600 -0.191 0.000 2.578 185 M HA 0.393 4.889 4.480 0.026 0.000 0.276 185 M C -1.936 174.218 176.300 -0.243 0.000 1.245 185 M CA -0.892 54.293 55.300 -0.192 0.000 0.871 185 M CB 1.855 34.345 32.600 -0.182 0.000 1.722 185 M HN 0.021 nan 8.290 nan 0.000 0.473 186 I N 3.323 123.776 120.570 -0.196 0.000 2.608 186 I HA 0.570 4.756 4.170 0.026 0.000 0.295 186 I C -1.719 174.286 176.117 -0.186 0.000 1.049 186 I CA -1.004 60.179 61.300 -0.195 0.000 1.063 186 I CB 2.024 39.969 38.000 -0.091 0.000 1.248 186 I HN 0.784 nan 8.210 nan 0.000 0.424 187 I N 8.141 128.576 120.570 -0.225 0.000 2.362 187 I HA 0.392 4.578 4.170 0.026 0.000 0.289 187 I C -0.354 175.662 176.117 -0.170 0.000 0.994 187 I CA -0.676 60.448 61.300 -0.292 0.000 1.158 187 I CB 1.455 39.118 38.000 -0.562 0.000 1.315 187 I HN 0.452 nan 8.210 nan 0.000 0.451 188 I N 3.444 123.949 120.570 -0.109 0.000 2.562 188 I HA 0.530 4.716 4.170 0.026 0.000 0.301 188 I C -0.722 175.414 176.117 0.033 0.000 1.003 188 I CA -0.453 60.847 61.300 0.001 0.000 1.127 188 I CB 1.952 39.962 38.000 0.016 0.000 1.304 188 I HN 0.586 nan 8.210 nan 0.000 0.446 189 N N 3.824 122.612 118.700 0.147 0.000 2.524 189 N HA 0.460 5.216 4.740 0.026 0.000 0.261 189 N C -1.524 174.090 175.510 0.174 0.000 0.998 189 N CA -0.251 52.895 53.050 0.160 0.000 0.915 189 N CB 1.377 40.001 38.487 0.229 0.000 1.187 189 N HN 0.818 nan 8.380 nan 0.000 0.507 190 T N 3.440 118.070 114.554 0.126 0.000 2.991 190 T HA 0.364 4.730 4.350 0.026 0.000 0.303 190 T C -2.834 171.973 174.700 0.179 0.000 1.015 190 T CA -0.919 61.270 62.100 0.148 0.000 1.007 190 T CB 2.104 71.040 68.868 0.113 0.000 1.034 190 T HN 0.362 nan 8.240 nan 0.000 0.446 191 P HA 0.126 nan 4.420 nan 0.000 0.268 191 P C -0.578 176.798 177.300 0.126 0.000 1.204 191 P CA -0.195 62.957 63.100 0.087 0.000 0.768 191 P CB 0.198 31.887 31.700 -0.018 0.000 0.842 192 H N 2.578 121.640 119.070 -0.014 0.000 2.722 192 H HA 0.203 4.774 4.556 0.026 0.000 0.328 192 H C 0.082 175.366 175.328 -0.074 0.000 1.067 192 H CA 0.067 56.102 56.048 -0.022 0.000 1.447 192 H CB 0.226 29.952 29.762 -0.060 0.000 1.469 192 H HN 0.326 nan 8.280 nan 0.000 0.544 193 N N 5.349 123.743 118.700 -0.509 0.000 2.425 193 N HA 0.185 4.941 4.740 0.026 0.000 0.268 193 N C -2.185 172.799 175.510 -0.876 0.000 0.991 193 N CA -2.039 50.721 53.050 -0.482 0.000 0.931 193 N CB 1.360 39.706 38.487 -0.234 0.000 1.130 193 N HN 0.493 nan 8.380 nan 0.000 0.493 194 P HA 0.103 nan 4.420 nan 0.000 0.275 194 P C 0.797 177.953 177.300 -0.239 0.000 1.310 194 P CA -0.140 62.647 63.100 -0.521 0.000 0.904 194 P CB 0.551 31.825 31.700 -0.709 0.000 1.381 195 L N 0.244 121.411 121.223 -0.093 0.000 2.109 195 L HA 0.230 4.586 4.340 0.026 0.000 0.207 195 L C 1.983 178.784 176.870 -0.115 0.000 1.086 195 L CA 2.190 56.897 54.840 -0.221 0.000 0.760 195 L CB -1.619 40.217 42.059 -0.371 0.000 0.910 195 L HN 0.270 nan 8.230 nan 0.000 0.437 196 G N -0.909 107.877 108.800 -0.024 0.000 2.175 196 G HA2 -0.330 3.645 3.960 0.026 0.000 0.244 196 G HA3 -0.330 3.645 3.960 0.026 0.000 0.244 196 G C 0.618 175.485 174.900 -0.055 0.000 0.982 196 G CA 0.345 45.422 45.100 -0.038 0.000 0.641 196 G HN 0.353 nan 8.290 nan 0.000 0.527 197 K N 0.648 121.015 120.400 -0.054 0.000 2.451 197 K HA 0.427 4.763 4.320 0.026 0.000 0.280 197 K C 0.245 176.814 176.600 -0.053 0.000 1.020 197 K CA 0.031 56.260 56.287 -0.097 0.000 1.008 197 K CB 0.901 33.312 32.500 -0.149 0.000 0.917 197 K HN 0.440 nan 8.250 nan 0.000 0.478 198 V N 7.530 127.379 119.914 -0.110 0.000 2.328 198 V HA 0.272 4.407 4.120 0.026 0.000 0.278 198 V C -0.307 175.769 176.094 -0.030 0.000 1.021 198 V CA -0.713 61.557 62.300 -0.050 0.000 0.838 198 V CB 0.932 32.721 31.823 -0.056 0.000 0.999 198 V HN 0.832 nan 8.190 nan 0.000 0.447 199 M N 6.286 125.886 119.600 0.000 0.000 2.246 199 M HA 0.225 4.721 4.480 0.026 0.000 0.350 199 M C 0.236 176.541 176.300 0.009 0.000 1.406 199 M CA -0.109 55.192 55.300 0.002 0.000 1.089 199 M CB 0.095 32.699 32.600 0.006 0.000 1.782 199 M HN 0.818 nan 8.290 nan 0.000 0.457 200 D N 2.121 122.536 120.400 0.025 0.000 2.414 200 D HA 0.083 4.739 4.640 0.026 0.000 0.251 200 D C 0.903 177.216 176.300 0.022 0.000 1.252 200 D CA -0.484 53.541 54.000 0.040 0.000 0.999 200 D CB 0.594 41.431 40.800 0.061 0.000 1.093 200 D HN 0.564 nan 8.370 nan 0.000 0.515 201 R N -0.301 120.213 120.500 0.023 0.000 2.096 201 R HA -0.155 4.201 4.340 0.026 0.000 0.235 201 R C 2.001 178.307 176.300 0.010 0.000 1.127 201 R CA 1.617 57.724 56.100 0.012 0.000 0.968 201 R CB -0.601 29.708 30.300 0.015 0.000 0.861 201 R HN 0.567 nan 8.270 nan 0.000 0.440 202 A N 0.705 123.535 122.820 0.016 0.000 1.933 202 A HA -0.170 4.166 4.320 0.026 0.000 0.218 202 A C 1.888 179.477 177.584 0.010 0.000 1.175 202 A CA 1.615 53.659 52.037 0.012 0.000 0.628 202 A CB -0.389 18.621 19.000 0.017 0.000 0.814 202 A HN 0.509 nan 8.150 nan 0.000 0.444 203 E N -0.330 119.878 120.200 0.014 0.000 2.150 203 E HA -0.084 4.282 4.350 0.026 0.000 0.193 203 E C 1.872 178.477 176.600 0.008 0.000 0.985 203 E CA 0.861 57.269 56.400 0.013 0.000 0.814 203 E CB -0.208 29.502 29.700 0.017 0.000 0.752 203 E HN 0.640 nan 8.360 nan 0.000 0.466 204 L N 0.658 121.883 121.223 0.003 0.000 2.072 204 L HA -0.150 4.206 4.340 0.026 0.000 0.205 204 L C 2.242 179.109 176.870 -0.005 0.000 1.079 204 L CA 1.085 55.923 54.840 -0.002 0.000 0.752 204 L CB -0.247 41.806 42.059 -0.010 0.000 0.906 204 L HN 0.084 nan 8.230 nan 0.000 0.436 205 E N -0.290 119.907 120.200 -0.006 0.000 2.110 205 E HA -0.185 4.181 4.350 0.026 0.000 0.193 205 E C 2.279 178.865 176.600 -0.024 0.000 0.988 205 E CA 1.151 57.544 56.400 -0.012 0.000 0.804 205 E CB -0.011 29.684 29.700 -0.009 0.000 0.745 205 E HN 0.250 nan 8.360 nan 0.000 0.458 206 V N 0.898 120.799 119.914 -0.021 0.000 2.261 206 V HA -0.240 3.896 4.120 0.026 0.000 0.246 206 V C 2.406 178.463 176.094 -0.061 0.000 1.047 206 V CA 1.855 64.133 62.300 -0.035 0.000 1.015 206 V CB -0.462 31.351 31.823 -0.016 0.000 0.642 206 V HN 0.289 nan 8.190 nan 0.000 0.446 207 V N 0.101 119.998 119.914 -0.028 0.000 2.548 207 V HA -0.088 4.048 4.120 0.026 0.000 0.249 207 V C 2.420 178.491 176.094 -0.037 0.000 1.055 207 V CA 2.028 64.314 62.300 -0.023 0.000 1.065 207 V CB -0.469 31.387 31.823 0.054 0.000 0.681 207 V HN 0.434 nan 8.190 nan 0.000 0.462 208 A N 0.924 123.729 122.820 -0.025 0.000 1.902 208 A HA -0.196 4.140 4.320 0.026 0.000 0.217 208 A C 2.015 179.573 177.584 -0.044 0.000 1.181 208 A CA 2.040 54.065 52.037 -0.020 0.000 0.623 208 A CB -0.896 18.098 19.000 -0.010 0.000 0.818 208 A HN 0.654 nan 8.150 nan 0.000 0.443 209 N N 0.165 118.826 118.700 -0.066 0.000 2.166 209 N HA -0.100 4.656 4.740 0.026 0.000 0.186 209 N C 1.589 177.024 175.510 -0.126 0.000 1.019 209 N CA 1.315 54.315 53.050 -0.084 0.000 0.856 209 N CB -0.509 37.931 38.487 -0.080 0.000 0.993 209 N HN 0.506 nan 8.380 nan 0.000 0.426 210 L N 0.004 121.097 121.223 -0.217 0.000 2.156 210 L HA -0.086 4.270 4.340 0.026 0.000 0.208 210 L C 2.278 179.061 176.870 -0.145 0.000 1.095 210 L CA 0.599 55.207 54.840 -0.387 0.000 0.770 210 L CB -0.225 41.151 42.059 -1.137 0.000 0.914 210 L HN 0.181 nan 8.230 nan 0.000 0.439 211 C N -0.201 119.087 119.300 -0.019 0.000 2.440 211 C HA -0.133 4.343 4.460 0.026 0.000 0.278 211 C C 2.765 177.809 174.990 0.089 0.000 1.295 211 C CA 0.638 59.749 59.018 0.156 0.000 1.738 211 C CB -0.629 27.174 27.740 0.106 0.000 1.987 211 C HN 0.421 nan 8.230 nan 0.000 0.492 212 K N 0.724 121.129 120.400 0.009 0.000 2.097 212 K HA -0.090 4.246 4.320 0.026 0.000 0.205 212 K C 2.139 178.700 176.600 -0.066 0.000 1.050 212 K CA 0.936 57.209 56.287 -0.023 0.000 0.938 212 K CB -0.103 32.374 32.500 -0.038 0.000 0.718 212 K HN 0.474 nan 8.250 nan 0.000 0.442 213 K N -0.264 120.060 120.400 -0.126 0.000 2.062 213 K HA -0.121 4.215 4.320 0.026 0.000 0.205 213 K C 1.587 177.955 176.600 -0.386 0.000 1.051 213 K CA 1.158 57.255 56.287 -0.316 0.000 0.941 213 K CB -0.097 32.118 32.500 -0.475 0.000 0.719 213 K HN 0.301 nan 8.250 nan 0.000 0.440 214 W N 1.255 122.571 121.300 0.027 0.000 3.316 214 W HA 0.116 4.793 4.660 0.028 0.000 0.327 214 W C 0.132 176.689 176.519 0.064 0.000 1.232 214 W CA -0.620 56.777 57.345 0.087 0.000 1.805 214 W CB -0.162 29.450 29.460 0.252 0.000 1.090 214 W HN 0.187 nan 8.180 nan 0.000 0.654 215 N N 0.956 119.760 118.700 0.175 0.000 2.714 215 N HA -0.197 4.559 4.740 0.026 0.000 0.253 215 N C -0.795 174.781 175.510 0.110 0.000 1.024 215 N CA 1.096 54.207 53.050 0.101 0.000 0.726 215 N CB -1.117 37.407 38.487 0.063 0.000 0.908 215 N HN 0.106 nan 8.380 nan 0.000 0.542 216 V N -1.149 118.853 119.914 0.147 0.000 2.881 216 V HA 0.633 4.769 4.120 0.026 0.000 0.316 216 V C 0.535 176.633 176.094 0.007 0.000 1.070 216 V CA -1.162 61.187 62.300 0.081 0.000 0.976 216 V CB 1.964 33.860 31.823 0.121 0.000 1.038 216 V HN 0.222 nan 8.190 nan 0.000 0.446 217 L N 4.416 125.593 121.223 -0.076 0.000 2.361 217 L HA 0.371 4.727 4.340 0.026 0.000 0.278 217 L C -0.032 176.760 176.870 -0.131 0.000 1.113 217 L CA -0.123 54.626 54.840 -0.152 0.000 0.849 217 L CB 0.728 42.633 42.059 -0.256 0.000 1.155 217 L HN 1.066 nan 8.230 nan 0.000 0.452 218 C N 6.142 125.368 119.300 -0.123 0.000 2.307 218 C HA 0.506 4.982 4.460 0.026 0.000 0.340 218 C C 0.167 175.056 174.990 -0.168 0.000 1.275 218 C CA -0.557 58.395 59.018 -0.110 0.000 1.811 218 C CB 0.498 28.200 27.740 -0.063 0.000 2.372 218 C HN 0.570 nan 8.230 nan 0.000 0.531 219 V N 6.528 126.334 119.914 -0.180 0.000 2.350 219 V HA 0.425 4.560 4.120 0.026 0.000 0.276 219 V C 0.340 176.323 176.094 -0.185 0.000 1.028 219 V CA 0.074 62.250 62.300 -0.207 0.000 0.860 219 V CB 1.511 33.197 31.823 -0.230 0.000 0.990 219 V HN 0.926 nan 8.190 nan 0.000 0.453 220 S N 3.437 119.028 115.700 -0.181 0.000 2.498 220 S HA 0.253 4.738 4.470 0.026 0.000 0.324 220 S C -0.473 174.047 174.600 -0.133 0.000 1.071 220 S CA -0.668 57.454 58.200 -0.130 0.000 1.113 220 S CB 0.559 63.699 63.200 -0.101 0.000 0.976 220 S HN 0.814 nan 8.310 nan 0.000 0.462 221 D N 4.086 124.429 120.400 -0.095 0.000 2.374 221 D HA 0.117 4.773 4.640 0.026 0.000 0.240 221 D C 0.199 176.444 176.300 -0.090 0.000 1.229 221 D CA -0.198 53.747 54.000 -0.092 0.000 0.895 221 D CB 0.513 41.319 40.800 0.010 0.000 1.046 221 D HN 0.788 nan 8.370 nan 0.000 0.498 222 E N 1.810 121.928 120.200 -0.136 0.000 3.388 222 E HA 0.114 4.480 4.350 0.026 0.000 0.214 222 E C 1.293 177.713 176.600 -0.299 0.000 1.040 222 E CA -0.429 55.898 56.400 -0.122 0.000 1.327 222 E CB 0.325 30.065 29.700 0.066 0.000 1.243 222 E HN 0.175 nan 8.360 nan 0.000 0.444 223 V N -1.941 117.700 119.914 -0.455 0.000 2.720 223 V HA -0.180 3.956 4.120 0.026 0.000 0.256 223 V C 0.798 176.486 176.094 -0.676 0.000 1.082 223 V CA 1.034 62.960 62.300 -0.622 0.000 1.101 223 V CB -1.042 30.294 31.823 -0.811 0.000 0.693 223 V HN 0.359 nan 8.190 nan 0.000 0.479 224 Y N 2.065 122.160 120.300 -0.342 0.000 2.532 224 Y HA 0.285 4.851 4.550 0.026 0.000 0.283 224 Y C 2.211 177.832 175.900 -0.465 0.000 1.181 224 Y CA -0.361 57.496 58.100 -0.406 0.000 1.256 224 Y CB -0.880 37.321 38.460 -0.431 0.000 1.112 224 Y HN 0.540 nan 8.280 nan 0.000 0.521 225 E N -0.586 119.295 120.200 -0.532 0.000 2.233 225 E HA -0.280 4.086 4.350 0.026 0.000 0.199 225 E C 0.436 176.623 176.600 -0.690 0.000 1.004 225 E CA 2.131 57.959 56.400 -0.952 0.000 0.819 225 E CB -0.519 28.569 29.700 -1.021 0.000 0.738 225 E HN 0.648 nan 8.360 nan 0.000 0.478 226 H N -0.345 118.545 119.070 -0.299 0.000 2.551 226 H HA 0.281 4.853 4.556 0.027 0.000 0.271 226 H C 0.582 175.764 175.328 -0.243 0.000 0.984 226 H CA 0.112 56.020 56.048 -0.234 0.000 1.164 226 H CB 0.284 29.913 29.762 -0.221 0.000 1.437 226 H HN 0.138 nan 8.280 nan 0.000 0.550 227 M N 1.122 120.586 119.600 -0.227 0.000 2.866 227 M HA 0.204 4.700 4.480 0.026 0.000 0.319 227 M C -0.728 175.217 176.300 -0.593 0.000 1.244 227 M CA -0.226 54.840 55.300 -0.391 0.000 0.974 227 M CB 0.976 33.306 32.600 -0.450 0.000 1.291 227 M HN -0.086 nan 8.290 nan 0.000 0.513 228 V N 1.070 120.765 119.914 -0.365 0.000 2.546 228 V HA 0.325 4.461 4.120 0.026 0.000 0.284 228 V C -0.106 175.846 176.094 -0.237 0.000 1.050 228 V CA -0.268 61.860 62.300 -0.286 0.000 0.981 228 V CB 0.731 32.544 31.823 -0.016 0.000 0.990 228 V HN 0.278 nan 8.190 nan 0.000 0.474 229 F N 2.212 122.275 119.950 0.187 0.000 2.384 229 F HA 0.379 4.922 4.527 0.026 0.000 0.338 229 F C 0.993 176.920 175.800 0.211 0.000 1.103 229 F CA -0.791 57.322 58.000 0.188 0.000 1.157 229 F CB 0.639 39.758 39.000 0.197 0.000 1.167 229 F HN 0.409 nan 8.300 nan 0.000 0.529 230 E N 3.376 123.732 120.200 0.260 0.000 2.436 230 E HA -0.020 4.346 4.350 0.026 0.000 0.262 230 E C -1.546 174.978 176.600 -0.127 0.000 1.063 230 E CA -1.194 55.239 56.400 0.054 0.000 0.944 230 E CB 0.176 29.895 29.700 0.031 0.000 0.950 230 E HN 0.306 nan 8.360 nan 0.000 0.444 231 P HA 0.075 nan 4.420 nan 0.000 0.257 231 P C -0.155 176.911 177.300 -0.389 0.000 1.281 231 P CA 0.100 62.965 63.100 -0.392 0.000 0.826 231 P CB 0.073 31.535 31.700 -0.397 0.000 1.237 232 F N 1.868 121.866 119.950 0.079 0.000 2.426 232 F HA 0.326 4.869 4.527 0.027 0.000 0.309 232 F C 1.373 177.207 175.800 0.058 0.000 1.246 232 F CA -0.349 57.691 58.000 0.067 0.000 1.229 232 F CB 0.265 39.311 39.000 0.078 0.000 1.255 232 F HN -0.087 nan 8.300 nan 0.000 0.558 233 E N -0.820 119.534 120.200 0.256 0.000 2.372 233 E HA 0.180 4.546 4.350 0.026 0.000 0.279 233 E C -1.665 175.034 176.600 0.164 0.000 0.946 233 E CA -0.974 55.527 56.400 0.168 0.000 0.769 233 E CB 1.408 31.175 29.700 0.113 0.000 1.230 233 E HN 0.736 nan 8.360 nan 0.000 0.442 234 H N 4.203 123.304 119.070 0.053 0.000 2.767 234 H HA 0.301 4.873 4.556 0.026 0.000 0.316 234 H C -0.815 174.540 175.328 0.045 0.000 1.059 234 H CA -0.000 56.067 56.048 0.032 0.000 1.461 234 H CB 0.561 30.322 29.762 -0.001 0.000 1.475 234 H HN 0.453 nan 8.280 nan 0.000 0.531 235 I N 5.992 126.342 120.570 -0.367 0.000 2.406 235 I HA 0.253 4.439 4.170 0.026 0.000 0.290 235 I C 0.219 176.084 176.117 -0.421 0.000 0.999 235 I CA -0.727 60.410 61.300 -0.271 0.000 1.124 235 I CB 1.647 39.584 38.000 -0.105 0.000 1.289 235 I HN 0.446 nan 8.210 nan 0.000 0.441 236 R N 4.975 125.335 120.500 -0.233 0.000 2.216 236 R HA 0.272 4.628 4.340 0.026 0.000 0.332 236 R C 1.226 177.518 176.300 -0.014 0.000 1.056 236 R CA -0.162 55.886 56.100 -0.087 0.000 0.901 236 R CB 0.972 31.343 30.300 0.118 0.000 1.039 236 R HN 0.689 nan 8.270 nan 0.000 0.456 237 I N 3.351 123.907 120.570 -0.023 0.000 2.567 237 I HA -0.308 3.878 4.170 0.026 0.000 0.257 237 I C 1.996 178.142 176.117 0.048 0.000 1.184 237 I CA 1.185 62.486 61.300 0.002 0.000 1.451 237 I CB 0.102 38.093 38.000 -0.014 0.000 1.089 237 I HN 0.804 nan 8.210 nan 0.000 0.441 238 C N -0.631 118.725 119.300 0.093 0.000 2.466 238 C HA 0.014 4.489 4.460 0.026 0.000 0.283 238 C C 2.551 177.694 174.990 0.254 0.000 1.472 238 C CA 0.642 59.772 59.018 0.188 0.000 1.765 238 C CB -2.400 25.513 27.740 0.288 0.000 1.724 238 C HN 0.652 nan 8.230 nan 0.000 0.560 239 T N -1.993 112.658 114.554 0.163 0.000 3.060 239 T HA 0.297 4.663 4.350 0.026 0.000 0.249 239 T C 0.528 175.274 174.700 0.077 0.000 1.079 239 T CA -0.125 62.047 62.100 0.119 0.000 1.013 239 T CB -0.242 68.676 68.868 0.084 0.000 0.975 239 T HN 0.548 nan 8.240 nan 0.000 0.518 240 L N 1.764 123.027 121.223 0.068 0.000 2.467 240 L HA 0.213 4.569 4.340 0.026 0.000 0.270 240 L C -0.935 175.966 176.870 0.052 0.000 1.205 240 L CA -1.663 53.203 54.840 0.043 0.000 0.828 240 L CB 0.327 42.403 42.059 0.028 0.000 1.101 240 L HN -0.031 nan 8.230 nan 0.000 0.479 241 P HA -0.238 nan 4.420 nan 0.000 0.216 241 P C 0.781 178.108 177.300 0.046 0.000 1.062 241 P CA 1.825 64.942 63.100 0.030 0.000 0.995 241 P CB 0.109 31.817 31.700 0.014 0.000 0.762 242 G N -2.886 105.939 108.800 0.042 0.000 4.222 242 G HA2 0.201 4.177 3.960 0.026 0.000 0.301 242 G HA3 0.201 4.177 3.960 0.026 0.000 0.301 242 G C 0.820 175.760 174.900 0.066 0.000 1.171 242 G CA -0.125 45.008 45.100 0.055 0.000 0.937 242 G HN 0.035 nan 8.290 nan 0.000 0.557 243 M N -0.681 118.972 119.600 0.088 0.000 2.486 243 M HA 0.173 4.668 4.480 0.026 0.000 0.264 243 M C 1.981 178.340 176.300 0.099 0.000 1.125 243 M CA -0.111 55.230 55.300 0.069 0.000 1.144 243 M CB -0.682 31.951 32.600 0.056 0.000 1.353 243 M HN 0.663 nan 8.290 nan 0.000 0.466 244 W N 2.973 124.273 121.300 -0.000 0.000 2.325 244 W HA -0.256 4.421 4.660 0.028 0.000 0.299 244 W C 1.691 178.207 176.519 -0.005 0.000 1.215 244 W CA 2.239 59.589 57.345 0.009 0.000 1.244 244 W CB -0.183 29.292 29.460 0.024 0.000 1.140 244 W HN 0.496 nan 8.180 nan 0.000 0.523 245 E N 1.200 121.434 120.200 0.056 0.000 2.338 245 E HA -0.216 4.150 4.350 0.026 0.000 0.197 245 E C 1.438 177.947 176.600 -0.152 0.000 1.007 245 E CA 1.099 57.465 56.400 -0.057 0.000 0.849 245 E CB -0.407 29.320 29.700 0.045 0.000 0.774 245 E HN 0.442 nan 8.360 nan 0.000 0.506 246 R N 0.320 120.733 120.500 -0.144 0.000 2.659 246 R HA 0.261 4.617 4.340 0.026 0.000 0.418 246 R C -0.316 175.864 176.300 -0.200 0.000 1.076 246 R CA -0.301 55.705 56.100 -0.157 0.000 1.093 246 R CB 0.561 30.811 30.300 -0.083 0.000 1.400 246 R HN -0.057 nan 8.270 nan 0.000 0.583 247 T N 0.681 115.066 114.554 -0.281 0.000 2.893 247 T HA 0.533 4.899 4.350 0.026 0.000 0.293 247 T C -1.138 173.330 174.700 -0.388 0.000 1.027 247 T CA -0.700 61.233 62.100 -0.278 0.000 0.988 247 T CB 1.265 70.020 68.868 -0.188 0.000 1.043 247 T HN 0.131 nan 8.240 nan 0.000 0.461 248 I N 4.185 124.551 120.570 -0.341 0.000 2.406 248 I HA 0.389 4.575 4.170 0.026 0.000 0.290 248 I C 0.282 176.168 176.117 -0.386 0.000 0.999 248 I CA -0.508 60.573 61.300 -0.366 0.000 1.124 248 I CB 1.539 39.367 38.000 -0.287 0.000 1.289 248 I HN 0.666 nan 8.210 nan 0.000 0.441 249 T N 6.608 120.821 114.554 -0.569 0.000 2.829 249 T HA 0.658 5.024 4.350 0.026 0.000 0.280 249 T C -0.053 174.303 174.700 -0.573 0.000 0.999 249 T CA -0.433 61.284 62.100 -0.639 0.000 0.983 249 T CB 1.823 70.090 68.868 -1.002 0.000 0.968 249 T HN 0.162 nan 8.240 nan 0.000 0.446 250 I N 2.278 122.635 120.570 -0.355 0.000 2.530 250 I HA 0.706 4.891 4.170 0.026 0.000 0.297 250 I C 0.661 176.568 176.117 -0.350 0.000 1.011 250 I CA -0.536 60.580 61.300 -0.307 0.000 1.107 250 I CB 1.541 39.394 38.000 -0.244 0.000 1.285 250 I HN 0.788 nan 8.210 nan 0.000 0.436 251 G N 2.522 110.928 108.800 -0.657 0.000 2.818 251 G HA2 0.644 4.620 3.960 0.026 0.000 0.286 251 G HA3 0.644 4.620 3.960 0.026 0.000 0.286 251 G C -1.551 172.523 174.900 -1.377 0.000 1.364 251 G CA -0.574 44.032 45.100 -0.822 0.000 0.938 251 G HN 0.540 nan 8.290 nan 0.000 0.490 252 S N -1.691 113.327 115.700 -1.136 0.000 2.566 252 S HA 0.550 5.036 4.470 0.026 0.000 0.273 252 S C 0.823 175.241 174.600 -0.304 0.000 1.157 252 S CA 0.506 58.245 58.200 -0.768 0.000 0.938 252 S CB 1.425 64.381 63.200 -0.406 0.000 1.087 252 S HN 1.549 nan 8.310 nan 0.000 0.474 253 A N 3.877 126.726 122.820 0.049 0.000 2.014 253 A HA 0.229 4.565 4.320 0.026 0.000 0.218 253 A C 2.016 179.798 177.584 0.330 0.000 1.163 253 A CA 1.646 54.013 52.037 0.549 0.000 0.652 253 A CB -1.214 18.256 19.000 0.783 0.000 0.808 253 A HN 1.207 nan 8.150 nan 0.000 0.449 254 G N 0.170 109.072 108.800 0.169 0.000 2.432 254 G HA2 -0.205 3.771 3.960 0.026 0.000 0.219 254 G HA3 -0.205 3.771 3.960 0.026 0.000 0.219 254 G C 1.613 176.584 174.900 0.118 0.000 1.135 254 G CA 1.074 46.236 45.100 0.105 0.000 0.767 254 G HN 0.557 nan 8.290 nan 0.000 0.550 255 K N -0.248 120.195 120.400 0.073 0.000 2.202 255 K HA 0.067 4.403 4.320 0.026 0.000 0.201 255 K C 2.518 179.193 176.600 0.126 0.000 1.051 255 K CA 0.891 57.234 56.287 0.094 0.000 0.977 255 K CB -0.573 31.849 32.500 -0.131 0.000 0.792 255 K HN 0.111 nan 8.250 nan 0.000 0.469 256 T N 1.195 115.810 114.554 0.102 0.000 2.746 256 T HA -0.064 4.302 4.350 0.026 0.000 0.267 256 T C 0.946 175.606 174.700 -0.068 0.000 1.039 256 T CA 1.317 63.438 62.100 0.034 0.000 1.142 256 T CB -0.132 68.733 68.868 -0.005 0.000 0.866 256 T HN 0.085 nan 8.240 nan 0.000 0.444 257 F N 0.827 120.932 119.950 0.258 0.000 2.654 257 F HA 0.372 4.914 4.527 0.026 0.000 0.303 257 F C 1.009 176.818 175.800 0.015 0.000 1.099 257 F CA -0.598 57.478 58.000 0.127 0.000 1.270 257 F CB -0.164 38.756 39.000 -0.133 0.000 1.024 257 F HN -0.130 nan 8.300 nan 0.000 0.548 258 S N 1.207 117.081 115.700 0.290 0.000 3.631 258 S HA -0.211 4.275 4.470 0.026 0.000 0.366 258 S C -0.115 174.440 174.600 -0.074 0.000 0.993 258 S CA 0.339 58.667 58.200 0.215 0.000 1.167 258 S CB -1.883 61.531 63.200 0.357 0.000 0.909 258 S HN 0.371 nan 8.310 nan 0.000 0.478 259 L N 1.152 122.283 121.223 -0.155 0.000 2.594 259 L HA 0.241 4.597 4.340 0.026 0.000 0.245 259 L C 1.550 178.289 176.870 -0.219 0.000 1.460 259 L CA -0.010 54.572 54.840 -0.431 0.000 0.865 259 L CB 0.668 42.063 42.059 -1.106 0.000 1.131 259 L HN 0.484 nan 8.230 nan 0.000 0.506 260 T N -3.838 110.663 114.554 -0.089 0.000 2.929 260 T HA -0.126 4.240 4.350 0.026 0.000 0.271 260 T C 1.811 176.519 174.700 0.015 0.000 1.085 260 T CA 1.204 63.304 62.100 -0.001 0.000 1.125 260 T CB -0.094 68.790 68.868 0.026 0.000 0.874 260 T HN 0.530 nan 8.240 nan 0.000 0.494 261 G N -0.584 108.216 108.800 0.001 0.000 2.598 261 G HA2 0.026 4.002 3.960 0.026 0.000 0.215 261 G HA3 0.026 4.002 3.960 0.026 0.000 0.215 261 G C 0.966 176.056 174.900 0.317 0.000 1.131 261 G CA -0.051 45.108 45.100 0.098 0.000 0.785 261 G HN 0.512 nan 8.290 nan 0.000 0.539 262 W N -0.032 121.266 121.300 -0.004 0.000 2.640 262 W HA 0.315 4.991 4.660 0.026 0.000 0.268 262 W C 0.988 177.535 176.519 0.047 0.000 1.263 262 W CA -0.573 56.786 57.345 0.024 0.000 1.344 262 W CB 0.005 29.493 29.460 0.047 0.000 1.093 262 W HN 0.077 nan 8.180 nan 0.000 0.603 263 K N 0.171 120.730 120.400 0.265 0.000 3.653 263 K HA -0.184 4.152 4.320 0.026 0.000 0.275 263 K C -0.849 175.867 176.600 0.194 0.000 0.962 263 K CA 0.338 56.727 56.287 0.171 0.000 0.773 263 K CB -1.636 30.929 32.500 0.108 0.000 1.463 263 K HN -0.117 nan 8.250 nan 0.000 0.450 264 I N 0.763 121.478 120.570 0.242 0.000 2.512 264 I HA 0.459 4.645 4.170 0.026 0.000 0.287 264 I C 0.939 177.198 176.117 0.235 0.000 1.069 264 I CA -0.257 61.213 61.300 0.284 0.000 1.056 264 I CB 1.634 39.866 38.000 0.386 0.000 1.229 264 I HN 0.376 nan 8.210 nan 0.000 0.429 265 G N 5.090 113.982 108.800 0.153 0.000 3.211 265 G HA2 0.810 4.786 3.960 0.026 0.000 0.262 265 G HA3 0.810 4.786 3.960 0.026 0.000 0.262 265 G C -2.165 172.831 174.900 0.159 0.000 1.352 265 G CA -0.537 44.475 45.100 -0.146 0.000 1.004 265 G HN 0.609 nan 8.290 nan 0.000 0.559 266 W N -2.633 118.721 121.300 0.091 0.000 3.146 266 W HA 0.791 5.467 4.660 0.027 0.000 0.319 266 W C -0.673 175.832 176.519 -0.023 0.000 1.258 266 W CA -1.437 55.937 57.345 0.049 0.000 1.189 266 W CB 1.158 30.666 29.460 0.081 0.000 1.412 266 W HN 0.927 nan 8.180 nan 0.000 0.567 267 A N 2.169 125.109 122.820 0.200 0.000 2.365 267 A HA 0.907 5.243 4.320 0.026 0.000 0.318 267 A C -1.849 175.792 177.584 0.095 0.000 1.091 267 A CA -0.901 51.154 52.037 0.029 0.000 0.763 267 A CB 0.979 19.944 19.000 -0.058 0.000 1.248 267 A HN 1.217 nan 8.150 nan 0.000 0.442 268 Y N -0.265 120.008 120.300 -0.044 0.000 2.553 268 Y HA 0.894 5.461 4.550 0.027 0.000 0.347 268 Y C 0.109 175.899 175.900 -0.184 0.000 1.019 268 Y CA -0.769 57.291 58.100 -0.067 0.000 1.032 268 Y CB 1.202 39.631 38.460 -0.053 0.000 1.284 268 Y HN 1.605 nan 8.280 nan 0.000 0.466 269 G N 0.833 109.590 108.800 -0.071 0.000 2.327 269 G HA2 0.352 4.328 3.960 0.026 0.000 0.291 269 G HA3 0.352 4.328 3.960 0.026 0.000 0.291 269 G C -3.519 171.112 174.900 -0.448 0.000 1.290 269 G CA -1.182 43.531 45.100 -0.645 0.000 0.857 269 G HN 0.532 nan 8.290 nan 0.000 0.520 270 P HA 0.159 nan 4.420 nan 0.000 0.268 270 P C 0.711 177.972 177.300 -0.066 0.000 1.205 270 P CA 0.263 63.248 63.100 -0.192 0.000 0.771 270 P CB 0.813 32.354 31.700 -0.265 0.000 0.858 271 E N 2.563 122.788 120.200 0.041 0.000 2.130 271 E HA -0.244 4.121 4.350 0.026 0.000 0.196 271 E C 1.899 178.498 176.600 -0.002 0.000 0.998 271 E CA 1.690 58.105 56.400 0.026 0.000 0.806 271 E CB -0.676 29.057 29.700 0.055 0.000 0.738 271 E HN 0.538 nan 8.360 nan 0.000 0.459 272 A N 1.164 123.984 122.820 -0.001 0.000 1.933 272 A HA -0.134 4.202 4.320 0.026 0.000 0.218 272 A C 2.113 179.702 177.584 0.007 0.000 1.175 272 A CA 1.064 53.102 52.037 0.002 0.000 0.628 272 A CB -0.210 18.792 19.000 0.003 0.000 0.814 272 A HN 0.104 nan 8.150 nan 0.000 0.444 273 L N -0.686 120.521 121.223 -0.027 0.000 2.270 273 L HA 0.097 4.452 4.340 0.026 0.000 0.210 273 L C 2.187 179.106 176.870 0.081 0.000 1.104 273 L CA 0.870 55.723 54.840 0.021 0.000 0.804 273 L CB -0.677 41.280 42.059 -0.171 0.000 0.937 273 L HN 0.284 nan 8.230 nan 0.000 0.450 274 L N -0.700 120.504 121.223 -0.031 0.000 2.240 274 L HA -0.138 4.218 4.340 0.026 0.000 0.211 274 L C 2.291 179.092 176.870 -0.116 0.000 1.106 274 L CA 0.971 55.767 54.840 -0.073 0.000 0.793 274 L CB -0.508 41.498 42.059 -0.088 0.000 0.927 274 L HN 0.344 nan 8.230 nan 0.000 0.446 275 K N 0.129 120.478 120.400 -0.085 0.000 2.063 275 K HA -0.199 4.137 4.320 0.026 0.000 0.208 275 K C 1.751 178.271 176.600 -0.133 0.000 1.048 275 K CA 1.554 57.777 56.287 -0.107 0.000 0.928 275 K CB -0.099 32.373 32.500 -0.047 0.000 0.713 275 K HN 0.320 nan 8.250 nan 0.000 0.442 276 N N 0.984 119.595 118.700 -0.149 0.000 2.104 276 N HA -0.153 4.603 4.740 0.026 0.000 0.190 276 N C 1.655 177.038 175.510 -0.211 0.000 1.024 276 N CA 1.009 53.908 53.050 -0.252 0.000 0.853 276 N CB -0.302 37.823 38.487 -0.603 0.000 1.008 276 N HN -0.004 nan 8.380 nan 0.000 0.424 277 L N 1.211 122.330 121.223 -0.174 0.000 2.046 277 L HA -0.123 4.233 4.340 0.026 0.000 0.208 277 L C 2.268 179.059 176.870 -0.131 0.000 1.077 277 L CA 1.502 56.267 54.840 -0.126 0.000 0.747 277 L CB -0.752 41.246 42.059 -0.101 0.000 0.896 277 L HN 0.229 nan 8.230 nan 0.000 0.432 278 Q N -1.513 118.126 119.800 -0.267 0.000 2.112 278 Q HA -0.239 4.116 4.340 0.026 0.000 0.206 278 Q C 2.175 178.126 176.000 -0.082 0.000 0.987 278 Q CA 1.471 57.006 55.803 -0.447 0.000 0.858 278 Q CB -0.219 27.988 28.738 -0.886 0.000 0.905 278 Q HN 0.400 nan 8.270 nan 0.000 0.420 279 M N -0.281 119.293 119.600 -0.043 0.000 2.175 279 M HA -0.104 4.392 4.480 0.026 0.000 0.264 279 M C 2.231 178.570 176.300 0.065 0.000 1.063 279 M CA 1.026 56.352 55.300 0.044 0.000 1.119 279 M CB -0.614 31.988 32.600 0.003 0.000 1.377 279 M HN 0.093 nan 8.290 nan 0.000 0.415 280 V N -0.429 119.505 119.914 0.034 0.000 2.323 280 V HA -0.259 3.877 4.120 0.026 0.000 0.244 280 V C 2.594 178.782 176.094 0.158 0.000 1.041 280 V CA 1.801 64.141 62.300 0.068 0.000 1.025 280 V CB -1.060 30.766 31.823 0.005 0.000 0.656 280 V HN 0.499 nan 8.190 nan 0.000 0.451 281 H N 0.460 119.573 119.070 0.072 0.000 2.319 281 H HA -0.238 4.333 4.556 0.026 0.000 0.299 281 H C 2.364 177.770 175.328 0.130 0.000 1.092 281 H CA 2.382 58.494 56.048 0.107 0.000 1.302 281 H CB -0.060 29.740 29.762 0.063 0.000 1.373 281 H HN 0.510 nan 8.280 nan 0.000 0.497 282 Q N 0.092 120.023 119.800 0.217 0.000 2.197 282 Q HA -0.131 4.225 4.340 0.026 0.000 0.207 282 Q C 0.665 176.786 176.000 0.203 0.000 0.984 282 Q CA 1.622 57.550 55.803 0.209 0.000 0.869 282 Q CB 0.128 29.054 28.738 0.314 0.000 0.906 282 Q HN 0.432 nan 8.270 nan 0.000 0.426 283 N N -1.019 117.767 118.700 0.143 0.000 2.275 283 N HA 0.076 4.832 4.740 0.026 0.000 0.236 283 N C 0.169 175.738 175.510 0.097 0.000 1.154 283 N CA 0.136 53.258 53.050 0.120 0.000 0.866 283 N CB 0.787 39.336 38.487 0.104 0.000 1.093 283 N HN 0.258 nan 8.380 nan 0.000 0.515 284 C N -1.631 117.713 119.300 0.072 0.000 2.638 284 C HA 0.344 4.820 4.460 0.026 0.000 0.470 284 C C 1.482 176.478 174.990 0.010 0.000 1.382 284 C CA 0.172 59.231 59.018 0.069 0.000 2.604 284 C CB 0.016 27.842 27.740 0.143 0.000 2.937 284 C HN 0.093 nan 8.230 nan 0.000 0.556 285 V N -0.752 119.118 119.914 -0.073 0.000 3.380 285 V HA 0.251 4.387 4.120 0.026 0.000 0.277 285 V C 0.849 176.927 176.094 -0.026 0.000 1.590 285 V CA 0.700 62.965 62.300 -0.058 0.000 1.019 285 V CB -0.215 31.568 31.823 -0.066 0.000 0.828 285 V HN 0.570 nan 8.190 nan 0.000 0.427 286 Y N 1.460 121.605 120.300 -0.260 0.000 2.777 286 Y HA -0.428 4.137 4.550 0.026 0.000 0.489 286 Y C 0.746 176.621 175.900 -0.042 0.000 1.088 286 Y CA 2.283 60.292 58.100 -0.152 0.000 2.968 286 Y CB -0.852 37.553 38.460 -0.091 0.000 0.892 286 Y HN 0.417 nan 8.280 nan 0.000 0.556 287 T N -0.691 113.915 114.554 0.086 0.000 2.843 287 T HA 0.637 5.003 4.350 0.026 0.000 0.302 287 T C -1.059 173.769 174.700 0.214 0.000 1.232 287 T CA -0.157 62.056 62.100 0.189 0.000 1.009 287 T CB 2.198 71.218 68.868 0.253 0.000 1.254 287 T HN 0.337 nan 8.240 nan 0.000 0.504 288 C N 1.441 120.880 119.300 0.232 0.000 2.486 288 C HA 0.887 5.362 4.460 0.026 0.000 0.348 288 C C 1.049 176.115 174.990 0.125 0.000 1.203 288 C CA -1.058 58.073 59.018 0.188 0.000 1.911 288 C CB 0.777 28.648 27.740 0.219 0.000 2.340 288 C HN 1.118 nan 8.230 nan 0.000 0.511 289 A N 1.601 124.464 122.820 0.073 0.000 2.566 289 A HA 0.299 4.635 4.320 0.026 0.000 0.245 289 A C 1.213 178.766 177.584 -0.052 0.000 1.056 289 A CA 0.547 52.584 52.037 -0.000 0.000 0.757 289 A CB -0.079 18.894 19.000 -0.046 0.000 0.979 289 A HN 0.984 nan 8.150 nan 0.000 0.508 290 T N 4.248 118.746 114.554 -0.093 0.000 2.732 290 T HA -0.042 4.324 4.350 0.026 0.000 0.261 290 T C -0.619 173.909 174.700 -0.287 0.000 1.040 290 T CA 1.914 63.882 62.100 -0.220 0.000 1.145 290 T CB -0.826 67.942 68.868 -0.166 0.000 0.866 290 T HN 0.682 nan 8.240 nan 0.000 0.427 291 P HA 0.102 nan 4.420 nan 0.000 0.221 291 P C 1.446 178.590 177.300 -0.259 0.000 1.150 291 P CA 0.847 63.820 63.100 -0.210 0.000 0.800 291 P CB -0.220 31.367 31.700 -0.187 0.000 0.787 292 I N -0.335 120.061 120.570 -0.291 0.000 2.286 292 I HA -0.195 3.991 4.170 0.026 0.000 0.245 292 I C 2.722 178.764 176.117 -0.124 0.000 1.104 292 I CA 1.270 62.342 61.300 -0.380 0.000 1.397 292 I CB -0.638 37.140 38.000 -0.370 0.000 1.072 292 I HN -0.042 nan 8.210 nan 0.000 0.417 293 Q N 0.362 120.132 119.800 -0.049 0.000 2.124 293 Q HA -0.277 4.079 4.340 0.026 0.000 0.202 293 Q C 2.067 178.159 176.000 0.153 0.000 0.977 293 Q CA 1.703 57.562 55.803 0.094 0.000 0.850 293 Q CB -0.087 28.691 28.738 0.067 0.000 0.901 293 Q HN 0.364 nan 8.270 nan 0.000 0.429 294 E N 0.778 120.982 120.200 0.007 0.000 2.077 294 E HA -0.171 4.194 4.350 0.026 0.000 0.193 294 E C 1.732 178.400 176.600 0.113 0.000 0.989 294 E CA 1.463 57.947 56.400 0.139 0.000 0.800 294 E CB -0.196 29.530 29.700 0.044 0.000 0.746 294 E HN 0.326 nan 8.360 nan 0.000 0.452 295 A N 0.295 123.131 122.820 0.025 0.000 1.898 295 A HA -0.101 4.235 4.320 0.026 0.000 0.216 295 A C 2.314 179.971 177.584 0.121 0.000 1.181 295 A CA 1.463 53.532 52.037 0.053 0.000 0.620 295 A CB -0.651 18.320 19.000 -0.048 0.000 0.819 295 A HN 0.356 nan 8.150 nan 0.000 0.442 296 I N -0.169 120.513 120.570 0.186 0.000 2.315 296 I HA -0.244 3.942 4.170 0.026 0.000 0.248 296 I C 2.897 179.160 176.117 0.242 0.000 1.117 296 I CA 0.943 62.337 61.300 0.156 0.000 1.404 296 I CB -0.240 38.000 38.000 0.400 0.000 1.071 296 I HN 0.337 nan 8.210 nan 0.000 0.419 297 A N 0.297 123.300 122.820 0.306 0.000 1.902 297 A HA -0.144 4.192 4.320 0.026 0.000 0.217 297 A C 2.410 180.141 177.584 0.246 0.000 1.181 297 A CA 1.709 53.941 52.037 0.325 0.000 0.623 297 A CB -0.899 18.255 19.000 0.256 0.000 0.818 297 A HN 0.244 nan 8.150 nan 0.000 0.443 298 V N -0.170 119.841 119.914 0.161 0.000 2.515 298 V HA -0.124 4.011 4.120 0.026 0.000 0.250 298 V C 2.737 178.898 176.094 0.112 0.000 1.058 298 V CA 1.628 64.001 62.300 0.121 0.000 1.064 298 V CB -1.248 30.633 31.823 0.097 0.000 0.675 298 V HN 0.616 nan 8.190 nan 0.000 0.461 299 G N -0.522 108.297 108.800 0.032 0.000 2.421 299 G HA2 -0.242 3.734 3.960 0.026 0.000 0.216 299 G HA3 -0.242 3.734 3.960 0.026 0.000 0.216 299 G C 1.447 176.441 174.900 0.157 0.000 1.171 299 G CA 0.763 45.843 45.100 -0.033 0.000 0.775 299 G HN 0.427 nan 8.290 nan 0.000 0.543 300 F N 1.217 121.355 119.950 0.315 0.000 2.134 300 F HA 0.032 4.575 4.527 0.026 0.000 0.299 300 F C 2.784 178.685 175.800 0.169 0.000 1.097 300 F CA 1.525 59.754 58.000 0.381 0.000 1.264 300 F CB -0.395 38.788 39.000 0.305 0.000 1.001 300 F HN 0.215 nan 8.300 nan 0.000 0.479 301 E N -0.797 119.572 120.200 0.281 0.000 2.110 301 E HA -0.174 4.192 4.350 0.026 0.000 0.193 301 E C 2.118 178.744 176.600 0.044 0.000 0.988 301 E CA 1.727 58.208 56.400 0.135 0.000 0.804 301 E CB -0.303 29.456 29.700 0.098 0.000 0.745 301 E HN 0.322 nan 8.360 nan 0.000 0.458 302 T N 1.136 115.682 114.554 -0.012 0.000 2.708 302 T HA -0.135 4.231 4.350 0.026 0.000 0.266 302 T C 1.594 176.171 174.700 -0.205 0.000 1.037 302 T CA 1.069 63.062 62.100 -0.177 0.000 1.146 302 T CB -0.101 68.508 68.868 -0.431 0.000 0.865 302 T HN 0.086 nan 8.240 nan 0.000 0.435 303 E N 1.041 121.136 120.200 -0.176 0.000 2.152 303 E HA 0.064 4.430 4.350 0.026 0.000 0.192 303 E C 2.265 178.808 176.600 -0.094 0.000 0.983 303 E CA 0.449 56.688 56.400 -0.269 0.000 0.818 303 E CB -0.451 28.875 29.700 -0.623 0.000 0.758 303 E HN 0.451 nan 8.360 nan 0.000 0.467 304 L N 0.600 121.848 121.223 0.042 0.000 2.261 304 L HA -0.174 4.182 4.340 0.026 0.000 0.216 304 L C 2.226 179.102 176.870 0.010 0.000 1.114 304 L CA 1.117 55.996 54.840 0.066 0.000 0.777 304 L CB -0.130 41.982 42.059 0.088 0.000 0.910 304 L HN 0.026 nan 8.230 nan 0.000 0.440 305 K N 0.211 120.596 120.400 -0.025 0.000 2.305 305 K HA -0.019 4.317 4.320 0.026 0.000 0.199 305 K C 0.701 177.275 176.600 -0.043 0.000 1.047 305 K CA 0.518 56.785 56.287 -0.033 0.000 0.976 305 K CB 0.285 32.758 32.500 -0.045 0.000 0.765 305 K HN 0.316 nan 8.250 nan 0.000 0.474 306 R N 0.291 120.752 120.500 -0.065 0.000 2.727 306 R HA 0.244 4.600 4.340 0.026 0.000 0.410 306 R C 0.898 177.168 176.300 -0.049 0.000 1.101 306 R CA -0.183 55.881 56.100 -0.060 0.000 1.045 306 R CB -0.448 29.801 30.300 -0.084 0.000 1.380 306 R HN -0.065 nan 8.270 nan 0.000 0.587 307 L N 0.810 122.022 121.223 -0.018 0.000 2.137 307 L HA -0.241 4.115 4.340 0.026 0.000 0.213 307 L C 0.878 177.765 176.870 0.029 0.000 1.085 307 L CA 1.746 56.600 54.840 0.024 0.000 0.760 307 L CB -0.029 42.060 42.059 0.051 0.000 0.893 307 L HN 0.401 nan 8.230 nan 0.000 0.434 308 K N -1.771 118.637 120.400 0.013 0.000 2.358 308 K HA 0.116 4.452 4.320 0.026 0.000 0.200 308 K C 0.553 177.160 176.600 0.011 0.000 1.030 308 K CA -0.069 56.229 56.287 0.018 0.000 1.097 308 K CB 0.242 32.752 32.500 0.016 0.000 0.862 308 K HN -0.000 nan 8.250 nan 0.000 0.534 309 S N 1.846 117.545 115.700 -0.002 0.000 2.584 309 S HA 0.256 4.741 4.470 0.026 0.000 0.273 309 S C -1.583 173.019 174.600 0.005 0.000 1.311 309 S CA -1.421 56.777 58.200 -0.003 0.000 1.034 309 S CB 0.715 63.904 63.200 -0.018 0.000 0.939 309 S HN 0.035 nan 8.310 nan 0.000 0.513 310 P HA 0.037 nan 4.420 nan 0.000 0.233 310 P C 0.687 178.006 177.300 0.032 0.000 1.167 310 P CA 0.641 63.757 63.100 0.025 0.000 0.770 310 P CB 0.150 31.867 31.700 0.028 0.000 0.837 311 E N -0.693 119.519 120.200 0.020 0.000 2.371 311 E HA -0.034 4.332 4.350 0.026 0.000 0.194 311 E C 0.556 177.171 176.600 0.025 0.000 1.012 311 E CA 0.001 56.420 56.400 0.031 0.000 0.860 311 E CB -0.755 28.952 29.700 0.012 0.000 0.811 311 E HN 0.161 nan 8.360 nan 0.000 0.502 312 C N 1.838 121.126 119.300 -0.020 0.000 2.519 312 C HA -0.101 4.375 4.460 0.026 0.000 0.402 312 C C 1.840 176.821 174.990 -0.014 0.000 1.475 312 C CA -0.171 58.798 59.018 -0.081 0.000 1.504 312 C CB -1.523 26.156 27.740 -0.101 0.000 2.454 312 C HN 0.450 nan 8.230 nan 0.000 0.615 313 Y N 4.145 124.351 120.300 -0.157 0.000 2.256 313 Y HA -0.123 4.443 4.550 0.026 0.000 0.288 313 Y C 1.811 177.722 175.900 0.019 0.000 1.155 313 Y CA 1.828 59.910 58.100 -0.029 0.000 1.203 313 Y CB -0.222 38.276 38.460 0.064 0.000 0.980 313 Y HN 0.853 nan 8.280 nan 0.000 0.530 314 F N -0.366 119.493 119.950 -0.152 0.000 2.333 314 F HA -0.247 4.296 4.527 0.027 0.000 0.300 314 F C 1.603 177.283 175.800 -0.199 0.000 1.083 314 F CA 0.329 58.117 58.000 -0.353 0.000 1.395 314 F CB -0.140 38.589 39.000 -0.452 0.000 1.056 314 F HN 0.179 nan 8.300 nan 0.000 0.529 315 N N -0.545 118.176 118.700 0.036 0.000 2.463 315 N HA -0.058 4.698 4.740 0.026 0.000 0.183 315 N C 1.891 177.403 175.510 0.003 0.000 1.064 315 N CA 1.176 54.244 53.050 0.030 0.000 0.879 315 N CB -0.191 38.319 38.487 0.039 0.000 1.148 315 N HN 0.143 nan 8.380 nan 0.000 0.451 316 S N 0.252 115.944 115.700 -0.014 0.000 2.458 316 S HA 0.056 4.542 4.470 0.026 0.000 0.223 316 S C 1.895 176.476 174.600 -0.032 0.000 1.019 316 S CA -0.016 58.195 58.200 0.018 0.000 0.937 316 S CB -0.161 63.095 63.200 0.092 0.000 0.788 316 S HN 0.079 nan 8.310 nan 0.000 0.511 317 I N 3.642 124.079 120.570 -0.222 0.000 2.226 317 I HA -0.150 4.036 4.170 0.026 0.000 0.245 317 I C 2.576 178.636 176.117 -0.094 0.000 1.100 317 I CA 1.538 62.668 61.300 -0.284 0.000 1.374 317 I CB -0.753 36.888 38.000 -0.599 0.000 1.057 317 I HN 0.538 nan 8.210 nan 0.000 0.413 318 S N -0.251 115.408 115.700 -0.068 0.000 2.383 318 S HA -0.035 4.451 4.470 0.026 0.000 0.227 318 S C 2.242 176.988 174.600 0.243 0.000 1.026 318 S CA 0.805 59.030 58.200 0.041 0.000 0.981 318 S CB -1.439 61.712 63.200 -0.081 0.000 0.818 318 S HN 0.473 nan 8.310 nan 0.000 0.472 319 G N 0.939 109.825 108.800 0.144 0.000 2.448 319 G HA2 -0.096 3.880 3.960 0.026 0.000 0.218 319 G HA3 -0.096 3.880 3.960 0.026 0.000 0.218 319 G C 1.348 176.335 174.900 0.144 0.000 1.135 319 G CA 0.681 45.869 45.100 0.147 0.000 0.784 319 G HN 0.673 nan 8.290 nan 0.000 0.543 320 E N -0.372 119.917 120.200 0.149 0.000 2.072 320 E HA -0.055 4.310 4.350 0.026 0.000 0.190 320 E C 2.177 178.904 176.600 0.213 0.000 0.982 320 E CA 0.397 56.903 56.400 0.177 0.000 0.803 320 E CB -0.038 29.793 29.700 0.218 0.000 0.755 320 E HN 0.256 nan 8.360 nan 0.000 0.453 321 L N 0.694 122.074 121.223 0.261 0.000 2.240 321 L HA -0.049 4.306 4.340 0.026 0.000 0.211 321 L C 2.408 179.429 176.870 0.252 0.000 1.106 321 L CA 1.344 56.414 54.840 0.383 0.000 0.793 321 L CB -0.862 41.504 42.059 0.512 0.000 0.927 321 L HN 0.360 nan 8.230 nan 0.000 0.446 322 M N -0.423 119.271 119.600 0.158 0.000 2.086 322 M HA -0.166 4.330 4.480 0.026 0.000 0.261 322 M C 2.244 178.408 176.300 -0.227 0.000 1.067 322 M CA 2.171 57.315 55.300 -0.260 0.000 1.116 322 M CB -0.253 32.301 32.600 -0.076 0.000 1.348 322 M HN 0.082 nan 8.290 nan 0.000 0.407 323 A N 0.685 123.465 122.820 -0.067 0.000 1.902 323 A HA -0.186 4.150 4.320 0.026 0.000 0.217 323 A C 2.140 179.690 177.584 -0.057 0.000 1.181 323 A CA 2.144 54.149 52.037 -0.052 0.000 0.623 323 A CB -0.731 18.265 19.000 -0.008 0.000 0.818 323 A HN 0.677 nan 8.150 nan 0.000 0.443 324 K N -0.835 119.553 120.400 -0.019 0.000 2.057 324 K HA -0.148 4.188 4.320 0.026 0.000 0.207 324 K C 2.380 178.808 176.600 -0.287 0.000 1.049 324 K CA 1.180 57.481 56.287 0.024 0.000 0.931 324 K CB -0.231 32.420 32.500 0.252 0.000 0.714 324 K HN 0.383 nan 8.250 nan 0.000 0.440 325 R N 1.699 121.755 120.500 -0.740 0.000 2.091 325 R HA -0.186 4.170 4.340 0.026 0.000 0.238 325 R C 1.088 177.002 176.300 -0.644 0.000 1.136 325 R CA 2.025 57.329 56.100 -1.326 0.000 0.959 325 R CB -0.329 29.193 30.300 -1.296 0.000 0.856 325 R HN 0.152 nan 8.270 nan 0.000 0.437 326 D N -0.500 119.669 120.400 -0.385 0.000 2.144 326 D HA -0.156 4.500 4.640 0.026 0.000 0.200 326 D C 1.641 177.863 176.300 -0.130 0.000 0.978 326 D CA 0.969 54.837 54.000 -0.220 0.000 0.833 326 D CB -0.474 40.243 40.800 -0.138 0.000 0.961 326 D HN 0.255 nan 8.370 nan 0.000 0.470 327 Y N 0.935 121.122 120.300 -0.189 0.000 2.145 327 Y HA -0.183 4.383 4.550 0.026 0.000 0.286 327 Y C 2.350 178.118 175.900 -0.221 0.000 1.145 327 Y CA 1.598 59.652 58.100 -0.078 0.000 1.148 327 Y CB -0.355 38.123 38.460 0.030 0.000 0.981 327 Y HN -0.100 nan 8.280 nan 0.000 0.507 328 M N -0.472 118.889 119.600 -0.399 0.000 2.175 328 M HA -0.123 4.372 4.480 0.026 0.000 0.264 328 M C 2.218 177.965 176.300 -0.923 0.000 1.063 328 M CA 1.920 56.559 55.300 -1.101 0.000 1.119 328 M CB -0.249 32.039 32.600 -0.521 0.000 1.377 328 M HN 0.337 nan 8.290 nan 0.000 0.415 329 A N -0.662 121.868 122.820 -0.484 0.000 1.933 329 A HA -0.177 4.159 4.320 0.026 0.000 0.218 329 A C 2.193 179.626 177.584 -0.252 0.000 1.175 329 A CA 2.168 54.031 52.037 -0.290 0.000 0.628 329 A CB -1.074 17.811 19.000 -0.191 0.000 0.814 329 A HN 0.608 nan 8.150 nan 0.000 0.444 330 S N -0.610 114.929 115.700 -0.268 0.000 2.355 330 S HA -0.137 4.349 4.470 0.026 0.000 0.222 330 S C 1.795 176.318 174.600 -0.128 0.000 1.031 330 S CA 1.655 59.758 58.200 -0.161 0.000 0.993 330 S CB -0.596 62.530 63.200 -0.124 0.000 0.859 330 S HN 0.782 nan 8.310 nan 0.000 0.453 331 F N 0.544 120.354 119.950 -0.232 0.000 2.456 331 F HA 0.250 4.793 4.527 0.026 0.000 0.298 331 F C 1.746 177.500 175.800 -0.076 0.000 1.104 331 F CA 0.340 58.221 58.000 -0.199 0.000 1.435 331 F CB -0.386 38.409 39.000 -0.341 0.000 1.078 331 F HN 0.111 nan 8.300 nan 0.000 0.546 332 L N 1.016 122.165 121.223 -0.122 0.000 2.072 332 L HA -0.051 4.305 4.340 0.026 0.000 0.205 332 L C 3.009 179.938 176.870 0.098 0.000 1.079 332 L CA 1.072 55.945 54.840 0.055 0.000 0.752 332 L CB -0.931 41.125 42.059 -0.006 0.000 0.906 332 L HN 0.338 nan 8.230 nan 0.000 0.436 333 A N 0.502 123.342 122.820 0.034 0.000 1.969 333 A HA -0.218 4.117 4.320 0.026 0.000 0.218 333 A C 2.201 179.824 177.584 0.065 0.000 1.169 333 A CA 1.633 53.700 52.037 0.050 0.000 0.635 333 A CB -0.496 18.514 19.000 0.017 0.000 0.810 333 A HN 0.617 nan 8.150 nan 0.000 0.445 334 E N -0.477 119.763 120.200 0.067 0.000 2.208 334 E HA -0.078 4.288 4.350 0.026 0.000 0.193 334 E C 1.486 178.146 176.600 0.100 0.000 0.988 334 E CA 1.383 57.827 56.400 0.073 0.000 0.828 334 E CB -0.245 29.495 29.700 0.065 0.000 0.763 334 E HN 0.300 nan 8.360 nan 0.000 0.478 335 V N -0.158 119.841 119.914 0.142 0.000 3.608 335 V HA 0.263 4.398 4.120 0.026 0.000 0.269 335 V C 1.224 177.428 176.094 0.184 0.000 1.245 335 V CA 1.273 63.680 62.300 0.179 0.000 1.138 335 V CB 0.228 32.200 31.823 0.249 0.000 0.841 335 V HN 0.616 nan 8.190 nan 0.000 0.451 336 G N -0.529 108.362 108.800 0.152 0.000 2.380 336 G HA2 -0.187 3.789 3.960 0.026 0.000 0.197 336 G HA3 -0.187 3.789 3.960 0.026 0.000 0.197 336 G C 0.273 175.255 174.900 0.137 0.000 1.001 336 G CA 0.064 45.244 45.100 0.133 0.000 0.668 336 G HN 0.379 nan 8.290 nan 0.000 0.483 337 M N 1.034 120.744 119.600 0.184 0.000 2.240 337 M HA 0.267 4.763 4.480 0.026 0.000 0.317 337 M C -0.204 176.168 176.300 0.121 0.000 1.087 337 M CA 0.382 55.791 55.300 0.182 0.000 1.176 337 M CB 0.118 32.878 32.600 0.266 0.000 1.439 337 M HN 0.100 nan 8.290 nan 0.000 0.452 338 N N 2.687 121.449 118.700 0.103 0.000 2.621 338 N HA 0.422 5.178 4.740 0.026 0.000 0.237 338 N C -2.615 172.992 175.510 0.162 0.000 0.997 338 N CA -1.237 51.874 53.050 0.102 0.000 0.918 338 N CB 0.625 39.152 38.487 0.067 0.000 1.122 338 N HN 0.295 nan 8.380 nan 0.000 0.510 339 P HA 0.239 nan 4.420 nan 0.000 0.281 339 P C -0.475 176.928 177.300 0.171 0.000 1.249 339 P CA -0.302 62.900 63.100 0.168 0.000 0.810 339 P CB 1.063 32.820 31.700 0.095 0.000 1.008 340 T N 1.463 116.126 114.554 0.182 0.000 2.753 340 T HA 0.232 4.598 4.350 0.026 0.000 0.297 340 T C 0.163 174.911 174.700 0.079 0.000 0.981 340 T CA -0.340 61.853 62.100 0.156 0.000 0.956 340 T CB 0.109 69.045 68.868 0.113 0.000 0.936 340 T HN 0.069 nan 8.240 nan 0.000 0.463 341 V N 8.449 128.404 119.914 0.068 0.000 2.446 341 V HA 0.182 4.318 4.120 0.026 0.000 0.276 341 V C -1.631 174.489 176.094 0.042 0.000 1.030 341 V CA -1.595 60.724 62.300 0.031 0.000 1.033 341 V CB 0.019 31.851 31.823 0.015 0.000 0.993 341 V HN 0.682 nan 8.190 nan 0.000 0.477 342 P HA 0.164 nan 4.420 nan 0.000 0.275 342 P C -0.143 177.255 177.300 0.164 0.000 1.227 342 P CA -0.285 62.877 63.100 0.104 0.000 0.781 342 P CB 0.971 32.809 31.700 0.229 0.000 0.906 343 Q N 0.836 120.626 119.800 -0.016 0.000 2.432 343 Q HA 0.250 4.605 4.340 0.026 0.000 0.205 343 Q C 1.072 177.147 176.000 0.125 0.000 0.945 343 Q CA 0.475 56.194 55.803 -0.140 0.000 0.924 343 Q CB 0.169 28.342 28.738 -0.942 0.000 1.016 343 Q HN 0.653 nan 8.270 nan 0.000 0.503 344 G N -1.288 107.541 108.800 0.049 0.000 2.660 344 G HA2 0.538 4.514 3.960 0.026 0.000 0.290 344 G HA3 0.538 4.514 3.960 0.026 0.000 0.290 344 G C -0.636 174.127 174.900 -0.229 0.000 1.432 344 G CA -0.248 44.691 45.100 -0.267 0.000 0.807 344 G HN 0.251 nan 8.290 nan 0.000 0.485 345 G N -1.071 107.429 108.800 -0.500 0.000 2.725 345 G HA2 0.247 4.223 3.960 0.026 0.000 0.220 345 G HA3 0.247 4.223 3.960 0.026 0.000 0.220 345 G C 0.072 174.673 174.900 -0.498 0.000 1.357 345 G CA 0.737 45.409 45.100 -0.714 0.000 0.866 345 G HN 2.266 nan 8.290 nan 0.000 0.548 346 Y N -2.121 117.635 120.300 -0.907 0.000 2.715 346 Y HA 0.774 5.339 4.550 0.026 0.000 0.255 346 Y C -0.054 174.920 175.900 -1.544 0.000 1.139 346 Y CA -2.521 54.752 58.100 -1.378 0.000 1.151 346 Y CB -0.554 37.235 38.460 -1.119 0.000 1.201 346 Y HN 0.385 nan 8.280 nan 0.000 0.556 347 F N 2.238 121.940 119.950 -0.412 0.000 2.492 347 F HA 0.710 5.253 4.527 0.027 0.000 0.327 347 F C -0.129 175.734 175.800 0.106 0.000 1.079 347 F CA -2.018 55.893 58.000 -0.150 0.000 0.967 347 F CB 2.162 41.053 39.000 -0.182 0.000 1.169 347 F HN 0.035 nan 8.300 nan 0.000 0.472 348 M N 3.051 122.906 119.600 0.425 0.000 2.267 348 M HA 0.623 5.119 4.480 0.026 0.000 0.289 348 M C -2.012 174.414 176.300 0.210 0.000 1.043 348 M CA -0.550 54.951 55.300 0.334 0.000 0.928 348 M CB 1.576 34.421 32.600 0.409 0.000 1.613 348 M HN 0.316 nan 8.290 nan 0.000 0.450 349 V N 3.727 123.701 119.914 0.100 0.000 2.532 349 V HA 0.935 5.071 4.120 0.026 0.000 0.295 349 V C -0.160 176.077 176.094 0.238 0.000 1.041 349 V CA -0.461 61.898 62.300 0.099 0.000 0.926 349 V CB 1.474 33.263 31.823 -0.057 0.000 0.992 349 V HN 0.929 nan 8.190 nan 0.000 0.457 350 A N 2.504 125.527 122.820 0.339 0.000 2.475 350 A HA 0.640 4.976 4.320 0.026 0.000 0.301 350 A C -1.119 176.682 177.584 0.363 0.000 1.059 350 A CA -0.578 51.678 52.037 0.365 0.000 0.710 350 A CB 1.605 20.798 19.000 0.323 0.000 1.288 350 A HN 0.703 nan 8.150 nan 0.000 0.408 351 D N 3.164 123.656 120.400 0.153 0.000 2.339 351 D HA 0.288 4.944 4.640 0.026 0.000 0.241 351 D C -0.261 175.928 176.300 -0.184 0.000 1.183 351 D CA -0.095 53.688 54.000 -0.362 0.000 0.859 351 D CB 0.328 40.856 40.800 -0.453 0.000 1.067 351 D HN 0.468 nan 8.370 nan 0.000 0.484 352 W N 3.040 124.182 121.300 -0.263 0.000 2.315 352 W HA 0.392 5.068 4.660 0.025 0.000 0.316 352 W C -0.457 175.924 176.519 -0.229 0.000 1.211 352 W CA -1.333 55.889 57.345 -0.205 0.000 1.201 352 W CB 0.172 29.396 29.460 -0.394 0.000 1.184 352 W HN 0.317 nan 8.180 nan 0.000 0.544 353 S N 1.937 117.662 115.700 0.042 0.000 2.150 353 S HA 0.300 4.785 4.470 0.026 0.000 0.171 353 S C -0.058 174.597 174.600 0.091 0.000 1.620 353 S CA -0.421 57.745 58.200 -0.056 0.000 1.190 353 S CB 0.842 64.000 63.200 -0.069 0.000 1.102 353 S HN 0.446 nan 8.310 nan 0.000 0.464 354 S N 2.169 117.983 115.700 0.190 0.000 2.545 354 S HA 0.205 4.690 4.470 0.026 0.000 0.232 354 S C 1.177 175.848 174.600 0.119 0.000 1.070 354 S CA 0.398 58.731 58.200 0.221 0.000 0.923 354 S CB -0.005 63.437 63.200 0.404 0.000 0.806 354 S HN 0.773 nan 8.310 nan 0.000 0.506 355 L N -0.875 120.395 121.223 0.078 0.000 2.817 355 L HA 0.582 4.938 4.340 0.026 0.000 0.248 355 L C 0.854 177.665 176.870 -0.099 0.000 1.133 355 L CA 0.332 55.174 54.840 0.003 0.000 0.935 355 L CB -0.667 41.418 42.059 0.043 0.000 1.266 355 L HN -0.183 nan 8.230 nan 0.000 0.535 356 D N 0.682 120.973 120.400 -0.181 0.000 2.239 356 D HA -0.195 4.461 4.640 0.026 0.000 0.202 356 D C 1.832 178.042 176.300 -0.151 0.000 0.993 356 D CA 2.008 55.863 54.000 -0.242 0.000 0.874 356 D CB 0.168 40.797 40.800 -0.284 0.000 0.922 356 D HN 0.442 nan 8.370 nan 0.000 0.464 357 S N -1.951 113.691 115.700 -0.096 0.000 2.927 357 S HA 0.109 4.595 4.470 0.026 0.000 0.246 357 S C -0.687 173.887 174.600 -0.043 0.000 0.907 357 S CA -0.479 57.680 58.200 -0.068 0.000 1.326 357 S CB 0.117 63.280 63.200 -0.063 0.000 1.216 357 S HN -0.142 nan 8.310 nan 0.000 0.652 358 K N 2.142 122.521 120.400 -0.035 0.000 2.463 358 K HA 0.383 4.719 4.320 0.026 0.000 0.255 358 K C 0.688 177.280 176.600 -0.013 0.000 0.942 358 K CA -0.308 55.968 56.287 -0.018 0.000 0.814 358 K CB 1.878 34.376 32.500 -0.004 0.000 1.122 358 K HN 0.127 nan 8.250 nan 0.000 0.425 359 V N -0.636 119.270 119.914 -0.014 0.000 3.623 359 V HA -0.088 4.048 4.120 0.026 0.000 0.274 359 V C 1.375 177.465 176.094 -0.008 0.000 1.244 359 V CA 0.654 62.946 62.300 -0.012 0.000 1.182 359 V CB -1.042 30.772 31.823 -0.014 0.000 0.925 359 V HN 0.685 nan 8.190 nan 0.000 0.462 360 D N 1.323 121.721 120.400 -0.003 0.000 2.351 360 D HA -0.087 4.569 4.640 0.026 0.000 0.216 360 D C 0.567 176.865 176.300 -0.003 0.000 0.968 360 D CA 0.691 54.690 54.000 -0.003 0.000 0.899 360 D CB 0.060 40.861 40.800 0.001 0.000 0.907 360 D HN 0.566 nan 8.370 nan 0.000 0.514 361 L N -1.392 119.835 121.223 0.006 0.000 2.354 361 L HA 0.639 4.995 4.340 0.026 0.000 0.264 361 L C -0.323 176.549 176.870 0.002 0.000 1.008 361 L CA -0.849 53.993 54.840 0.003 0.000 0.819 361 L CB 2.468 44.551 42.059 0.041 0.000 1.339 361 L HN -0.248 nan 8.230 nan 0.000 0.420 362 T N 0.913 115.462 114.554 -0.008 0.000 3.767 362 T HA 0.411 4.777 4.350 0.026 0.000 0.360 362 T C -1.900 172.793 174.700 -0.011 0.000 1.181 362 T CA -0.570 61.527 62.100 -0.005 0.000 1.110 362 T CB 1.098 69.960 68.868 -0.010 0.000 1.201 362 T HN 0.608 nan 8.240 nan 0.000 0.474 363 Q N 3.969 123.770 119.800 0.002 0.000 2.456 363 Q HA 0.370 4.726 4.340 0.026 0.000 0.252 363 Q C 1.059 177.060 176.000 0.002 0.000 1.042 363 Q CA -0.886 54.917 55.803 -0.001 0.000 0.766 363 Q CB 1.257 30.004 28.738 0.014 0.000 1.196 363 Q HN 0.589 nan 8.270 nan 0.000 0.504 364 E N 0.908 121.105 120.200 -0.005 0.000 2.171 364 E HA -0.228 4.138 4.350 0.026 0.000 0.197 364 E C 0.718 177.317 176.600 -0.001 0.000 0.997 364 E CA 1.780 58.178 56.400 -0.004 0.000 0.810 364 E CB -0.690 29.006 29.700 -0.006 0.000 0.738 364 E HN 0.627 nan 8.360 nan 0.000 0.467 365 T N 1.094 115.647 114.554 -0.002 0.000 2.635 365 T HA -0.253 4.113 4.350 0.026 0.000 0.265 365 T C 0.345 175.046 174.700 0.002 0.000 1.058 365 T CA 1.768 63.868 62.100 -0.000 0.000 1.162 365 T CB -0.518 68.352 68.868 0.003 0.000 0.859 365 T HN 0.164 nan 8.240 nan 0.000 0.449 366 D N 0.254 120.660 120.400 0.009 0.000 3.729 366 D HA -0.008 4.648 4.640 0.026 0.000 0.242 366 D C -0.261 176.042 176.300 0.005 0.000 1.091 366 D CA 0.865 54.871 54.000 0.010 0.000 1.096 366 D CB -1.174 39.628 40.800 0.004 0.000 0.901 366 D HN 0.688 nan 8.370 nan 0.000 0.416 367 A N 3.736 126.565 122.820 0.015 0.000 3.214 367 A HA 0.427 4.763 4.320 0.026 0.000 0.203 367 A C 0.411 178.007 177.584 0.020 0.000 0.960 367 A CA 0.203 52.236 52.037 -0.008 0.000 1.113 367 A CB 0.462 19.447 19.000 -0.024 0.000 1.280 367 A HN 0.731 nan 8.150 nan 0.000 0.573 368 R N -0.023 120.508 120.500 0.051 0.000 1.639 368 R HA -0.198 4.158 4.340 0.026 0.000 0.381 368 R C -0.239 176.184 176.300 0.204 0.000 1.282 368 R CA 1.539 57.707 56.100 0.114 0.000 1.204 368 R CB -1.493 28.870 30.300 0.106 0.000 3.444 368 R HN 0.595 nan 8.270 nan 0.000 0.482 369 K N 2.545 123.081 120.400 0.227 0.000 2.097 369 K HA -0.189 4.146 4.320 0.026 0.000 0.206 369 K C 1.354 178.221 176.600 0.446 0.000 1.049 369 K CA 1.916 58.403 56.287 0.333 0.000 0.933 369 K CB -0.169 32.569 32.500 0.396 0.000 0.717 369 K HN 0.827 nan 8.250 nan 0.000 0.442 370 D N 0.536 121.221 120.400 0.476 0.000 2.263 370 D HA -0.206 4.450 4.640 0.026 0.000 0.208 370 D C 1.559 178.035 176.300 0.294 0.000 0.971 370 D CA 1.127 55.407 54.000 0.467 0.000 0.867 370 D CB -0.363 40.687 40.800 0.417 0.000 0.929 370 D HN 0.306 nan 8.370 nan 0.000 0.492 371 Y N 1.510 121.924 120.300 0.191 0.000 2.286 371 Y HA -0.012 4.554 4.550 0.028 0.000 0.293 371 Y C 2.739 178.733 175.900 0.156 0.000 1.124 371 Y CA 1.461 59.663 58.100 0.169 0.000 1.178 371 Y CB -0.004 38.528 38.460 0.121 0.000 1.010 371 Y HN 0.038 nan 8.280 nan 0.000 0.536 372 R N -1.010 119.671 120.500 0.301 0.000 2.080 372 R HA -0.120 4.236 4.340 0.026 0.000 0.222 372 R C 2.083 178.500 176.300 0.194 0.000 1.107 372 R CA 1.414 57.635 56.100 0.201 0.000 0.980 372 R CB -1.366 29.028 30.300 0.156 0.000 0.879 372 R HN 0.308 nan 8.270 nan 0.000 0.439 373 F N 2.265 122.219 119.950 0.007 0.000 2.134 373 F HA -0.099 4.444 4.527 0.026 0.000 0.299 373 F C 2.266 178.023 175.800 -0.071 0.000 1.097 373 F CA 1.987 59.908 58.000 -0.131 0.000 1.264 373 F CB -0.471 38.070 39.000 -0.765 0.000 1.001 373 F HN -0.013 nan 8.300 nan 0.000 0.479 374 T N 0.161 114.645 114.554 -0.117 0.000 2.904 374 T HA -0.097 4.269 4.350 0.026 0.000 0.267 374 T C 2.022 176.663 174.700 -0.098 0.000 1.059 374 T CA 1.256 63.233 62.100 -0.204 0.000 1.137 374 T CB -0.140 68.691 68.868 -0.061 0.000 0.879 374 T HN 0.241 nan 8.240 nan 0.000 0.467 375 K N -0.365 120.041 120.400 0.011 0.000 2.025 375 K HA -0.086 4.250 4.320 0.026 0.000 0.207 375 K C 1.961 178.495 176.600 -0.110 0.000 1.049 375 K CA 1.297 57.545 56.287 -0.066 0.000 0.933 375 K CB -0.315 32.152 32.500 -0.055 0.000 0.714 375 K HN 0.430 nan 8.250 nan 0.000 0.438 376 W N 1.706 122.872 121.300 -0.224 0.000 2.421 376 W HA -0.153 4.523 4.660 0.026 0.000 0.270 376 W C 1.653 178.002 176.519 -0.284 0.000 1.233 376 W CA 1.135 58.352 57.345 -0.213 0.000 1.226 376 W CB 0.048 29.431 29.460 -0.128 0.000 1.121 376 W HN -0.029 nan 8.180 nan 0.000 0.579 377 M N -0.396 118.886 119.600 -0.530 0.000 2.098 377 M HA -0.123 4.373 4.480 0.026 0.000 0.262 377 M C 2.412 178.388 176.300 -0.540 0.000 1.072 377 M CA 2.233 57.069 55.300 -0.774 0.000 1.133 377 M CB -1.985 30.133 32.600 -0.805 0.000 1.344 377 M HN 0.178 nan 8.290 nan 0.000 0.414 378 T N 0.567 114.901 114.554 -0.367 0.000 2.833 378 T HA -0.164 4.202 4.350 0.026 0.000 0.269 378 T C 1.660 176.170 174.700 -0.316 0.000 1.054 378 T CA 1.723 63.660 62.100 -0.272 0.000 1.135 378 T CB -0.196 68.568 68.868 -0.173 0.000 0.869 378 T HN 0.564 nan 8.240 nan 0.000 0.466 379 K N -0.054 120.088 120.400 -0.429 0.000 2.243 379 K HA 0.218 4.554 4.320 0.026 0.000 0.201 379 K C 2.277 178.729 176.600 -0.246 0.000 1.051 379 K CA 1.045 57.077 56.287 -0.426 0.000 0.970 379 K CB 0.019 32.185 32.500 -0.557 0.000 0.755 379 K HN 0.284 nan 8.250 nan 0.000 0.465 380 S N 0.567 116.024 115.700 -0.406 0.000 2.506 380 S HA 0.056 4.542 4.470 0.026 0.000 0.230 380 S C 1.590 175.980 174.600 -0.351 0.000 1.066 380 S CA 0.454 58.411 58.200 -0.406 0.000 0.940 380 S CB 0.630 63.324 63.200 -0.844 0.000 0.818 380 S HN 0.187 nan 8.310 nan 0.000 0.518 381 V N -0.118 119.513 119.914 -0.472 0.000 3.605 381 V HA 0.462 4.598 4.120 0.026 0.000 0.284 381 V C 1.336 177.257 176.094 -0.288 0.000 1.386 381 V CA 0.198 62.263 62.300 -0.391 0.000 1.053 381 V CB -0.408 31.013 31.823 -0.670 0.000 0.857 381 V HN 0.492 nan 8.190 nan 0.000 0.436 382 G N 1.264 109.908 108.800 -0.260 0.000 2.160 382 G HA2 -0.222 3.753 3.960 0.026 0.000 0.244 382 G HA3 -0.222 3.753 3.960 0.026 0.000 0.244 382 G C -0.441 174.357 174.900 -0.169 0.000 1.022 382 G CA 0.457 45.460 45.100 -0.162 0.000 0.741 382 G HN 0.411 nan 8.290 nan 0.000 0.508 383 L N -0.165 120.912 121.223 -0.243 0.000 2.325 383 L HA 0.748 5.104 4.340 0.026 0.000 0.281 383 L C 0.793 177.573 176.870 -0.149 0.000 1.004 383 L CA -0.926 53.787 54.840 -0.211 0.000 0.823 383 L CB 1.605 43.478 42.059 -0.310 0.000 1.236 383 L HN 0.187 nan 8.230 nan 0.000 0.415 384 Q N 3.130 122.911 119.800 -0.032 0.000 1.015 384 Q HA 0.500 4.855 4.340 0.026 0.000 0.859 384 Q C 0.244 176.310 176.000 0.110 0.000 0.874 384 Q CA 1.210 57.041 55.803 0.046 0.000 0.863 384 Q CB -0.587 28.211 28.738 0.101 0.000 1.657 384 Q HN 0.989 nan 8.270 nan 0.000 0.185 385 G N -0.231 108.686 108.800 0.194 0.000 2.705 385 G HA2 -0.048 3.928 3.960 0.026 0.000 0.686 385 G HA3 -0.048 3.928 3.960 0.026 0.000 0.686 385 G C -0.605 174.218 174.900 -0.129 0.000 1.285 385 G CA -0.191 44.963 45.100 0.089 0.000 0.800 385 G HN 0.764 nan 8.290 nan 0.000 0.611 386 I N -0.771 119.646 120.570 -0.255 0.000 2.689 386 I HA 0.748 4.934 4.170 0.026 0.000 0.299 386 I C -2.574 173.309 176.117 -0.390 0.000 1.059 386 I CA -3.024 57.982 61.300 -0.489 0.000 1.055 386 I CB 2.404 40.110 38.000 -0.489 0.000 1.243 386 I HN 0.395 nan 8.210 nan 0.000 0.425 387 P HA 0.319 nan 4.420 nan 0.000 0.281 387 P C -2.439 174.741 177.300 -0.200 0.000 1.286 387 P CA -1.501 61.388 63.100 -0.352 0.000 0.772 387 P CB 0.748 32.011 31.700 -0.728 0.000 0.862 388 P HA -0.131 nan 4.420 nan 0.000 0.226 388 P C 1.727 179.236 177.300 0.348 0.000 1.153 388 P CA 1.186 64.493 63.100 0.345 0.000 0.777 388 P CB -0.201 31.694 31.700 0.325 0.000 0.794 389 S N -0.072 115.779 115.700 0.251 0.000 2.440 389 S HA -0.163 4.323 4.470 0.026 0.000 0.238 389 S C 1.994 176.670 174.600 0.127 0.000 1.010 389 S CA 1.086 59.454 58.200 0.280 0.000 0.972 389 S CB -1.319 62.028 63.200 0.245 0.000 0.774 389 S HN 0.133 nan 8.310 nan 0.000 0.501 390 A N 0.439 123.175 122.820 -0.140 0.000 2.125 390 A HA 0.198 4.534 4.320 0.026 0.000 0.219 390 A C 1.242 178.351 177.584 -0.792 0.000 1.156 390 A CA 0.700 52.452 52.037 -0.474 0.000 0.671 390 A CB -0.850 17.649 19.000 -0.834 0.000 0.794 390 A HN 0.668 nan 8.150 nan 0.000 0.459 391 F N -2.039 117.711 119.950 -0.333 0.000 2.730 391 F HA 0.365 4.908 4.527 0.027 0.000 0.295 391 F C -0.304 174.879 175.800 -1.029 0.000 1.143 391 F CA -0.390 57.151 58.000 -0.764 0.000 1.367 391 F CB 0.000 38.656 39.000 -0.575 0.000 0.970 391 F HN 0.091 nan 8.300 nan 0.000 0.514 392 Y N -0.640 119.407 120.300 -0.422 0.000 2.499 392 Y HA 0.376 4.941 4.550 0.025 0.000 0.347 392 Y C 0.549 176.349 175.900 -0.167 0.000 0.987 392 Y CA -1.770 56.217 58.100 -0.189 0.000 1.044 392 Y CB 1.600 40.039 38.460 -0.036 0.000 1.245 392 Y HN -0.067 nan 8.280 nan 0.000 0.461 393 S N 1.321 116.982 115.700 -0.064 0.000 2.573 393 S HA 0.005 4.491 4.470 0.026 0.000 0.277 393 S C 0.932 175.460 174.600 -0.120 0.000 1.346 393 S CA -0.534 57.442 58.200 -0.373 0.000 1.034 393 S CB 0.822 63.256 63.200 -1.276 0.000 0.879 393 S HN 0.736 nan 8.310 nan 0.000 0.528 394 E N 1.868 122.023 120.200 -0.074 0.000 2.086 394 E HA -0.189 4.177 4.350 0.026 0.000 0.205 394 E C -0.742 175.845 176.600 -0.021 0.000 1.027 394 E CA 1.539 57.924 56.400 -0.025 0.000 0.830 394 E CB -2.507 27.190 29.700 -0.005 0.000 0.751 394 E HN 0.724 nan 8.360 nan 0.000 0.456 395 P HA -0.002 nan 4.420 nan 0.000 0.236 395 P C 0.433 177.711 177.300 -0.037 0.000 1.177 395 P CA 0.872 63.958 63.100 -0.023 0.000 0.773 395 P CB 0.122 31.821 31.700 -0.003 0.000 0.878 396 N N -0.509 118.183 118.700 -0.014 0.000 2.203 396 N HA 0.103 4.859 4.740 0.026 0.000 0.207 396 N C 1.311 176.773 175.510 -0.081 0.000 1.130 396 N CA 0.008 53.057 53.050 -0.002 0.000 0.861 396 N CB 0.028 38.592 38.487 0.128 0.000 1.005 396 N HN 0.107 nan 8.380 nan 0.000 0.507 397 K N 0.213 120.590 120.400 -0.039 0.000 2.057 397 K HA -0.172 4.164 4.320 0.026 0.000 0.207 397 K C 1.809 178.355 176.600 -0.091 0.000 1.049 397 K CA 1.060 57.316 56.287 -0.052 0.000 0.931 397 K CB -0.147 32.368 32.500 0.024 0.000 0.714 397 K HN 0.324 nan 8.250 nan 0.000 0.440 398 H N 1.179 120.163 119.070 -0.144 0.000 2.466 398 H HA -0.158 4.414 4.556 0.027 0.000 0.297 398 H C 1.666 176.903 175.328 -0.152 0.000 1.113 398 H CA 1.309 57.292 56.048 -0.108 0.000 1.273 398 H CB -0.295 29.422 29.762 -0.075 0.000 1.371 398 H HN 0.030 nan 8.280 nan 0.000 0.528 399 L N 0.966 122.236 121.223 0.078 0.000 2.079 399 L HA -0.046 4.310 4.340 0.026 0.000 0.210 399 L C 2.766 179.502 176.870 -0.223 0.000 1.081 399 L CA 2.038 56.792 54.840 -0.143 0.000 0.752 399 L CB -1.081 40.727 42.059 -0.419 0.000 0.896 399 L HN 0.595 nan 8.230 nan 0.000 0.433 400 G N -2.542 106.034 108.800 -0.374 0.000 3.233 400 G HA2 -0.010 3.966 3.960 0.026 0.000 0.234 400 G HA3 -0.010 3.966 3.960 0.026 0.000 0.234 400 G C 1.365 176.433 174.900 0.281 0.000 1.137 400 G CA -0.126 45.039 45.100 0.109 0.000 0.763 400 G HN 0.321 nan 8.290 nan 0.000 0.549 401 E N 0.430 120.690 120.200 0.101 0.000 2.208 401 E HA -0.056 4.310 4.350 0.026 0.000 0.193 401 E C 0.933 177.532 176.600 -0.002 0.000 0.988 401 E CA 0.710 57.163 56.400 0.088 0.000 0.828 401 E CB 0.254 29.937 29.700 -0.028 0.000 0.763 401 E HN 0.167 nan 8.360 nan 0.000 0.478 402 D N -0.825 119.407 120.400 -0.279 0.000 2.325 402 D HA 0.084 4.740 4.640 0.026 0.000 0.225 402 D C -0.610 175.033 176.300 -1.095 0.000 1.096 402 D CA 0.300 53.708 54.000 -0.988 0.000 0.844 402 D CB 0.139 40.327 40.800 -1.019 0.000 0.925 402 D HN 0.036 nan 8.370 nan 0.000 0.513 403 F N -0.537 119.418 119.950 0.009 0.000 2.618 403 F HA 0.536 5.079 4.527 0.026 0.000 0.332 403 F C 0.087 176.147 175.800 0.432 0.000 1.061 403 F CA -1.277 56.855 58.000 0.221 0.000 0.974 403 F CB 1.885 40.994 39.000 0.182 0.000 1.310 403 F HN -0.388 nan 8.300 nan 0.000 0.491 404 V N 1.741 121.941 119.914 0.476 0.000 2.888 404 V HA 0.558 4.693 4.120 0.026 0.000 0.309 404 V C -1.432 174.601 176.094 -0.102 0.000 1.114 404 V CA -0.666 61.706 62.300 0.119 0.000 0.940 404 V CB 2.133 33.960 31.823 0.007 0.000 1.021 404 V HN 0.818 nan 8.190 nan 0.000 0.426 405 R N 4.366 124.732 120.500 -0.223 0.000 2.460 405 R HA 0.599 4.955 4.340 0.026 0.000 0.303 405 R C -2.023 174.116 176.300 -0.268 0.000 0.968 405 R CA -0.349 55.638 56.100 -0.189 0.000 0.889 405 R CB 1.563 31.773 30.300 -0.150 0.000 1.123 405 R HN 0.731 nan 8.270 nan 0.000 0.455 406 Y N 1.488 121.898 120.300 0.184 0.000 2.536 406 Y HA 0.393 4.959 4.550 0.027 0.000 0.347 406 Y C -0.222 175.867 175.900 0.315 0.000 1.000 406 Y CA -1.052 57.179 58.100 0.217 0.000 1.051 406 Y CB 1.774 40.365 38.460 0.219 0.000 1.259 406 Y HN 0.556 nan 8.280 nan 0.000 0.468 407 C N 4.134 123.703 119.300 0.447 0.000 2.329 407 C HA 0.573 5.048 4.460 0.026 0.000 0.329 407 C C 0.391 175.476 174.990 0.159 0.000 1.275 407 C CA -0.769 58.392 59.018 0.240 0.000 1.726 407 C CB -1.606 26.229 27.740 0.159 0.000 2.291 407 C HN 0.769 nan 8.230 nan 0.000 0.514 408 F N 2.864 122.915 119.950 0.168 0.000 2.668 408 F HA 0.374 4.917 4.527 0.027 0.000 0.301 408 F C 0.190 176.114 175.800 0.208 0.000 1.106 408 F CA -1.282 56.821 58.000 0.172 0.000 1.289 408 F CB -0.784 38.311 39.000 0.158 0.000 1.006 408 F HN 0.549 nan 8.300 nan 0.000 0.535 409 F N 4.284 124.116 119.950 -0.197 0.000 2.666 409 F HA 0.305 4.848 4.527 0.026 0.000 0.362 409 F C -0.146 175.654 175.800 -0.000 0.000 1.190 409 F CA -0.491 57.408 58.000 -0.168 0.000 1.328 409 F CB -0.301 38.286 39.000 -0.687 0.000 1.682 409 F HN -0.075 nan 8.300 nan 0.000 0.623 410 K N 2.123 122.718 120.400 0.325 0.000 2.482 410 K HA 0.306 4.642 4.320 0.026 0.000 0.257 410 K C -0.602 176.084 176.600 0.142 0.000 0.969 410 K CA -1.250 55.162 56.287 0.208 0.000 0.842 410 K CB 1.591 34.146 32.500 0.092 0.000 1.359 410 K HN 0.040 nan 8.250 nan 0.000 0.441 411 K N 1.764 122.151 120.400 -0.021 0.000 2.561 411 K HA -0.082 4.254 4.320 0.026 0.000 0.280 411 K C 0.549 177.079 176.600 -0.116 0.000 0.975 411 K CA 0.651 56.800 56.287 -0.231 0.000 1.024 411 K CB 0.324 32.729 32.500 -0.158 0.000 0.883 411 K HN 0.502 nan 8.250 nan 0.000 0.496 412 D N 2.454 122.759 120.400 -0.158 0.000 2.133 412 D HA -0.221 4.434 4.640 0.026 0.000 0.195 412 D C 1.635 177.861 176.300 -0.123 0.000 0.997 412 D CA 1.748 55.657 54.000 -0.152 0.000 0.840 412 D CB 0.195 40.882 40.800 -0.188 0.000 0.947 412 D HN 0.693 nan 8.370 nan 0.000 0.452 413 E N 0.469 120.609 120.200 -0.100 0.000 2.160 413 E HA -0.194 4.172 4.350 0.026 0.000 0.195 413 E C 1.484 178.057 176.600 -0.045 0.000 0.991 413 E CA 1.176 57.534 56.400 -0.070 0.000 0.810 413 E CB -0.509 29.156 29.700 -0.058 0.000 0.742 413 E HN 0.341 nan 8.360 nan 0.000 0.466 414 N N 0.604 119.285 118.700 -0.032 0.000 2.300 414 N HA 0.016 4.772 4.740 0.026 0.000 0.179 414 N C 1.885 177.400 175.510 0.009 0.000 1.016 414 N CA 0.583 53.625 53.050 -0.014 0.000 0.876 414 N CB 0.007 38.493 38.487 -0.002 0.000 0.979 414 N HN 0.086 nan 8.380 nan 0.000 0.432 415 L N 0.747 122.005 121.223 0.058 0.000 2.046 415 L HA -0.222 4.134 4.340 0.026 0.000 0.208 415 L C 2.616 179.587 176.870 0.169 0.000 1.077 415 L CA 1.226 56.183 54.840 0.196 0.000 0.747 415 L CB -0.434 41.799 42.059 0.290 0.000 0.896 415 L HN 0.286 nan 8.230 nan 0.000 0.432 416 Q N 0.704 120.554 119.800 0.083 0.000 2.167 416 Q HA -0.224 4.132 4.340 0.026 0.000 0.202 416 Q C 2.061 178.015 176.000 -0.076 0.000 0.970 416 Q CA 1.626 57.468 55.803 0.066 0.000 0.855 416 Q CB -0.163 28.588 28.738 0.021 0.000 0.911 416 Q HN 0.245 nan 8.270 nan 0.000 0.438 417 K N -0.336 120.018 120.400 -0.077 0.000 2.032 417 K HA -0.162 4.174 4.320 0.026 0.000 0.209 417 K C 1.983 178.479 176.600 -0.173 0.000 1.048 417 K CA 1.379 57.606 56.287 -0.100 0.000 0.927 417 K CB -0.404 32.055 32.500 -0.068 0.000 0.712 417 K HN 0.343 nan 8.250 nan 0.000 0.441 418 A N 1.045 123.732 122.820 -0.221 0.000 1.865 418 A HA -0.154 4.182 4.320 0.026 0.000 0.217 418 A C 2.319 179.559 177.584 -0.574 0.000 1.191 418 A CA 2.085 53.919 52.037 -0.338 0.000 0.623 418 A CB -0.885 17.953 19.000 -0.269 0.000 0.826 418 A HN 0.469 nan 8.150 nan 0.000 0.444 419 A N 0.532 122.779 122.820 -0.955 0.000 1.972 419 A HA -0.176 4.160 4.320 0.026 0.000 0.219 419 A C 1.966 179.326 177.584 -0.374 0.000 1.169 419 A CA 1.873 53.325 52.037 -0.975 0.000 0.635 419 A CB -0.630 17.748 19.000 -1.037 0.000 0.810 419 A HN 0.835 nan 8.150 nan 0.000 0.446 420 E N 0.527 120.580 120.200 -0.245 0.000 2.072 420 E HA -0.145 4.221 4.350 0.026 0.000 0.190 420 E C 1.921 178.467 176.600 -0.091 0.000 0.982 420 E CA 1.260 57.587 56.400 -0.121 0.000 0.803 420 E CB -0.676 28.974 29.700 -0.082 0.000 0.755 420 E HN 0.743 nan 8.360 nan 0.000 0.453 421 I N -0.899 119.597 120.570 -0.123 0.000 3.001 421 I HA -0.076 4.110 4.170 0.026 0.000 0.268 421 I C 1.426 177.518 176.117 -0.042 0.000 1.267 421 I CA 0.544 61.792 61.300 -0.087 0.000 1.472 421 I CB 0.078 37.996 38.000 -0.138 0.000 1.089 421 I HN 0.083 nan 8.210 nan 0.000 0.468 422 L N 1.136 122.320 121.223 -0.064 0.000 2.168 422 L HA 0.096 4.452 4.340 0.026 0.000 0.203 422 L C 2.627 179.590 176.870 0.155 0.000 1.078 422 L CA 1.402 56.277 54.840 0.057 0.000 0.780 422 L CB -1.092 40.969 42.059 0.003 0.000 0.939 422 L HN 0.188 nan 8.230 nan 0.000 0.451 423 R N 0.458 120.992 120.500 0.056 0.000 2.081 423 R HA -0.149 4.207 4.340 0.026 0.000 0.235 423 R C 2.283 178.631 176.300 0.081 0.000 1.131 423 R CA 1.360 57.499 56.100 0.065 0.000 0.960 423 R CB -0.345 29.966 30.300 0.017 0.000 0.856 423 R HN 0.277 nan 8.270 nan 0.000 0.436 424 K N -0.882 119.563 120.400 0.076 0.000 2.097 424 K HA -0.191 4.145 4.320 0.026 0.000 0.205 424 K C 1.966 178.640 176.600 0.123 0.000 1.050 424 K CA 1.493 57.824 56.287 0.075 0.000 0.938 424 K CB -0.736 31.797 32.500 0.054 0.000 0.718 424 K HN 0.276 nan 8.250 nan 0.000 0.442 425 W N 3.321 124.603 121.300 -0.031 0.000 2.363 425 W HA -0.174 4.502 4.660 0.026 0.000 0.296 425 W C 2.219 178.752 176.519 0.022 0.000 1.212 425 W CA 2.676 60.006 57.345 -0.024 0.000 1.260 425 W CB 0.066 29.494 29.460 -0.054 0.000 1.131 425 W HN 0.221 nan 8.180 nan 0.000 0.530 426 K N -0.112 120.336 120.400 0.080 0.000 2.141 426 K HA 0.179 4.515 4.320 0.026 0.000 0.202 426 K C 0.559 177.131 176.600 -0.047 0.000 1.045 426 K CA 1.755 58.007 56.287 -0.058 0.000 0.971 426 K CB -0.372 32.181 32.500 0.089 0.000 0.795 426 K HN 0.086 nan 8.250 nan 0.000 0.459 427 G N 1.793 110.598 108.800 0.008 0.000 2.599 427 G HA2 -0.139 3.837 3.960 0.026 0.000 0.440 427 G HA3 -0.139 3.837 3.960 0.026 0.000 0.440 427 G C 0.101 175.010 174.900 0.015 0.000 1.018 427 G CA 0.170 45.271 45.100 0.001 0.000 1.311 427 G HN 0.229 nan 8.290 nan 0.000 0.604 428 S N 0.322 116.036 115.700 0.024 0.000 2.354 428 S HA 0.141 4.627 4.470 0.026 0.000 0.219 428 S C 1.680 176.290 174.600 0.017 0.000 1.035 428 S CA 2.542 60.756 58.200 0.024 0.000 1.037 428 S CB -0.386 62.828 63.200 0.022 0.000 0.956 428 S HN 2.661 nan 8.310 nan 0.000 0.428 429 S N 0.000 115.707 115.700 0.012 0.000 2.498 429 S HA 0.000 4.486 4.470 0.026 0.000 0.327 429 S CA 0.000 58.206 58.200 0.009 0.000 1.107 429 S CB 0.000 63.204 63.200 0.007 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517