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 2aaf_1_A DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSRA AMALDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE XMTCPIVRDP ID 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.708 174.700 0.014 0.000 1.109 6 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 6 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 7 K N 1.889 122.296 120.400 0.011 0.000 2.450 7 K HA 0.767 5.085 4.320 -0.002 0.000 0.257 7 K C -0.858 175.750 176.600 0.012 0.000 0.953 7 K CA -0.939 55.383 56.287 0.058 0.000 0.844 7 K CB 1.867 34.412 32.500 0.075 0.000 1.103 7 K HN 0.531 nan 8.250 nan 0.000 0.429 8 L N 1.863 123.085 121.223 -0.002 0.000 2.387 8 L HA 0.792 5.131 4.340 -0.002 0.000 0.266 8 L C 0.304 177.127 176.870 -0.078 0.000 1.059 8 L CA -0.656 54.064 54.840 -0.200 0.000 0.801 8 L CB 1.655 43.410 42.059 -0.508 0.000 1.223 8 L HN 1.034 nan 8.230 nan 0.000 0.456 9 G N 0.244 108.918 108.800 -0.210 0.000 2.351 9 G HA2 0.319 4.278 3.960 -0.002 0.000 0.296 9 G HA3 0.319 4.278 3.960 -0.002 0.000 0.296 9 G C -2.041 172.652 174.900 -0.346 0.000 1.685 9 G CA -0.680 44.343 45.100 -0.128 0.000 0.936 9 G HN 0.302 nan 8.290 nan 0.000 0.714 10 V N 3.034 122.726 119.914 -0.369 0.000 2.398 10 V HA 0.521 4.640 4.120 -0.002 0.000 0.286 10 V C 0.150 175.916 176.094 -0.547 0.000 1.026 10 V CA -0.677 61.428 62.300 -0.326 0.000 0.868 10 V CB 1.560 33.323 31.823 -0.101 0.000 0.982 10 V HN 0.864 nan 8.190 nan 0.000 0.443 11 H N 2.766 121.852 119.070 0.027 0.000 2.784 11 H HA 0.389 4.943 4.556 -0.002 0.000 0.273 11 H C 0.518 175.903 175.328 0.095 0.000 1.112 11 H CA 0.606 56.732 56.048 0.130 0.000 1.162 11 H CB 1.089 30.964 29.762 0.189 0.000 1.586 11 H HN 0.762 nan 8.280 nan 0.000 0.548 12 S N -0.965 114.760 115.700 0.043 0.000 2.654 12 S HA 0.170 4.638 4.470 -0.002 0.000 0.267 12 S C 0.033 174.588 174.600 -0.074 0.000 1.151 12 S CA -0.790 57.396 58.200 -0.022 0.000 0.873 12 S CB 2.086 65.284 63.200 -0.002 0.000 1.181 12 S HN 0.001 nan 8.310 nan 0.000 0.489 13 E N -0.242 119.867 120.200 -0.152 0.000 2.434 13 E HA 0.366 4.715 4.350 -0.002 0.000 0.207 13 E C 1.349 177.934 176.600 -0.026 0.000 0.929 13 E CA 0.852 57.202 56.400 -0.083 0.000 1.001 13 E CB 0.997 30.595 29.700 -0.170 0.000 1.016 13 E HN 0.696 nan 8.360 nan 0.000 0.502 14 A N 0.897 123.678 122.820 -0.066 0.000 2.324 14 A HA 0.367 4.686 4.320 -0.002 0.000 0.220 14 A C 1.292 178.877 177.584 0.002 0.000 1.209 14 A CA 0.431 52.467 52.037 -0.002 0.000 0.918 14 A CB 0.177 19.185 19.000 0.014 0.000 0.959 14 A HN 0.105 nan 8.150 nan 0.000 0.507 15 G N 0.224 109.022 108.800 -0.004 0.000 2.544 15 G HA2 0.335 4.293 3.960 -0.002 0.000 0.242 15 G HA3 0.335 4.293 3.960 -0.002 0.000 0.242 15 G C 0.079 174.982 174.900 0.005 0.000 1.247 15 G CA -0.416 44.689 45.100 0.008 0.000 0.840 15 G HN 0.136 nan 8.290 nan 0.000 0.578 16 K N -0.243 120.158 120.400 0.002 0.000 2.543 16 K HA -0.076 4.243 4.320 -0.002 0.000 0.279 16 K C -0.235 176.356 176.600 -0.015 0.000 1.001 16 K CA 0.009 56.291 56.287 -0.008 0.000 1.088 16 K CB 0.408 32.901 32.500 -0.011 0.000 0.863 16 K HN 0.280 nan 8.250 nan 0.000 0.488 17 L N 5.364 126.570 121.223 -0.028 0.000 2.282 17 L HA 0.284 4.623 4.340 -0.002 0.000 0.288 17 L C 1.055 177.887 176.870 -0.063 0.000 1.033 17 L CA 0.354 55.167 54.840 -0.045 0.000 0.807 17 L CB 1.118 43.149 42.059 -0.048 0.000 1.209 17 L HN 0.651 nan 8.230 nan 0.000 0.423 18 R N 2.676 123.129 120.500 -0.078 0.000 2.276 18 R HA 0.280 4.619 4.340 -0.002 0.000 0.195 18 R C -0.166 176.062 176.300 -0.120 0.000 0.908 18 R CA -0.081 55.965 56.100 -0.090 0.000 1.083 18 R CB 0.590 30.841 30.300 -0.082 0.000 1.182 18 R HN 0.409 nan 8.270 nan 0.000 0.608 19 K N 1.701 122.013 120.400 -0.146 0.000 2.578 19 K HA 0.307 4.625 4.320 -0.002 0.000 0.250 19 K C -1.463 175.034 176.600 -0.172 0.000 0.955 19 K CA -0.447 55.734 56.287 -0.176 0.000 0.825 19 K CB 2.032 34.389 32.500 -0.238 0.000 1.151 19 K HN -0.096 nan 8.250 nan 0.000 0.432 20 V N 1.124 120.957 119.914 -0.134 0.000 2.876 20 V HA 0.614 4.733 4.120 -0.002 0.000 0.312 20 V C -0.523 175.539 176.094 -0.052 0.000 1.085 20 V CA -1.123 61.121 62.300 -0.094 0.000 0.945 20 V CB 1.795 33.564 31.823 -0.091 0.000 1.017 20 V HN 0.875 nan 8.190 nan 0.000 0.428 21 M N 4.445 124.054 119.600 0.014 0.000 2.336 21 M HA 0.821 5.299 4.480 -0.002 0.000 0.342 21 M C -0.858 175.487 176.300 0.075 0.000 1.128 21 M CA -0.559 54.776 55.300 0.059 0.000 1.016 21 M CB 1.725 34.404 32.600 0.133 0.000 1.665 21 M HN 0.948 nan 8.290 nan 0.000 0.445 22 V N 1.395 121.359 119.914 0.084 0.000 3.158 22 V HA 0.818 4.937 4.120 -0.002 0.000 0.311 22 V C -1.489 174.701 176.094 0.161 0.000 1.181 22 V CA -0.959 61.435 62.300 0.158 0.000 1.054 22 V CB 1.658 33.598 31.823 0.196 0.000 1.085 22 V HN 1.024 nan 8.190 nan 0.000 0.446 23 C N 1.410 120.821 119.300 0.184 0.000 2.608 23 C HA 0.786 5.244 4.460 -0.002 0.000 0.325 23 C C 0.217 175.161 174.990 -0.076 0.000 1.147 23 C CA 0.344 59.410 59.018 0.080 0.000 1.359 23 C CB 0.920 28.646 27.740 -0.024 0.000 1.912 23 C HN 1.448 nan 8.230 nan 0.000 0.466 24 S N 5.708 121.422 115.700 0.023 0.000 2.584 24 S HA 0.614 5.083 4.470 -0.002 0.000 0.273 24 S C -2.594 171.904 174.600 -0.171 0.000 1.311 24 S CA -0.667 57.352 58.200 -0.300 0.000 1.034 24 S CB 0.870 64.162 63.200 0.153 0.000 0.939 24 S HN 0.670 nan 8.310 nan 0.000 0.513 25 P HA 0.345 nan 4.420 nan 0.000 0.267 25 P C 0.232 177.361 177.300 -0.286 0.000 1.200 25 P CA 0.149 62.827 63.100 -0.703 0.000 0.772 25 P CB 0.657 31.870 31.700 -0.810 0.000 0.855 26 G N 0.778 109.584 108.800 0.010 0.000 2.933 26 G HA2 0.180 4.139 3.960 -0.002 0.000 0.203 26 G HA3 0.180 4.139 3.960 -0.002 0.000 0.203 26 G C 0.149 175.117 174.900 0.113 0.000 1.170 26 G CA -0.462 44.654 45.100 0.027 0.000 0.880 26 G HN 0.470 nan 8.290 nan 0.000 0.573 27 L N 1.146 122.394 121.223 0.043 0.000 2.187 27 L HA 0.107 4.446 4.340 -0.002 0.000 0.213 27 L C 2.926 179.824 176.870 0.047 0.000 1.100 27 L CA 2.910 57.768 54.840 0.030 0.000 0.765 27 L CB -0.725 41.322 42.059 -0.019 0.000 0.904 27 L HN 0.620 nan 8.230 nan 0.000 0.437 28 A N -0.638 122.212 122.820 0.050 0.000 1.892 28 A HA -0.290 4.028 4.320 -0.002 0.000 0.218 28 A C 2.017 179.462 177.584 -0.233 0.000 1.188 28 A CA 2.183 54.132 52.037 -0.146 0.000 0.631 28 A CB -1.095 17.719 19.000 -0.311 0.000 0.822 28 A HN 0.705 nan 8.150 nan 0.000 0.447 29 H N -0.716 118.257 119.070 -0.161 0.000 2.529 29 H HA 0.077 4.632 4.556 -0.002 0.000 0.277 29 H C 1.950 177.211 175.328 -0.111 0.000 0.999 29 H CA 1.083 57.000 56.048 -0.218 0.000 1.256 29 H CB -0.159 29.462 29.762 -0.235 0.000 1.402 29 H HN 0.618 nan 8.280 nan 0.000 0.566 30 Q N 0.371 120.215 119.800 0.072 0.000 2.297 30 Q HA 0.006 4.344 4.340 -0.002 0.000 0.204 30 Q C 1.385 177.419 176.000 0.058 0.000 0.962 30 Q CA 0.639 56.478 55.803 0.061 0.000 0.879 30 Q CB 0.228 29.000 28.738 0.056 0.000 0.947 30 Q HN 0.471 nan 8.270 nan 0.000 0.462 31 R N -0.131 120.393 120.500 0.040 0.000 2.317 31 R HA 0.168 4.507 4.340 -0.002 0.000 0.208 31 R C 0.023 176.360 176.300 0.062 0.000 0.914 31 R CA -0.091 56.058 56.100 0.083 0.000 1.060 31 R CB 0.273 30.621 30.300 0.079 0.000 1.015 31 R HN 0.135 nan 8.270 nan 0.000 0.498 32 L N 1.199 122.419 121.223 -0.006 0.000 2.410 32 L HA 0.122 4.460 4.340 -0.002 0.000 0.273 32 L C 0.429 177.318 176.870 0.030 0.000 1.144 32 L CA 0.431 55.261 54.840 -0.017 0.000 0.863 32 L CB 1.047 43.047 42.059 -0.097 0.000 1.140 32 L HN -0.088 nan 8.230 nan 0.000 0.463 33 T N 3.462 118.043 114.554 0.045 0.000 2.907 33 T HA 0.390 4.738 4.350 -0.002 0.000 0.292 33 T C -1.989 172.737 174.700 0.043 0.000 1.043 33 T CA -1.682 60.444 62.100 0.044 0.000 1.003 33 T CB 2.109 71.005 68.868 0.047 0.000 1.084 33 T HN 0.251 nan 8.240 nan 0.000 0.483 34 P HA -0.025 nan 4.420 nan 0.000 0.220 34 P C 1.095 178.416 177.300 0.034 0.000 1.148 34 P CA 0.714 63.837 63.100 0.038 0.000 0.803 34 P CB 0.123 31.840 31.700 0.029 0.000 0.782 35 S N -1.265 114.453 115.700 0.030 0.000 2.593 35 S HA 0.023 4.492 4.470 -0.002 0.000 0.217 35 S C 1.198 175.818 174.600 0.034 0.000 0.966 35 S CA 0.393 58.609 58.200 0.027 0.000 0.914 35 S CB -0.929 62.282 63.200 0.020 0.000 0.776 35 S HN 0.218 nan 8.310 nan 0.000 0.523 36 N N 0.314 119.041 118.700 0.045 0.000 2.067 36 N HA 0.002 4.741 4.740 -0.002 0.000 0.227 36 N C 1.064 176.606 175.510 0.054 0.000 1.348 36 N CA 0.327 53.411 53.050 0.057 0.000 0.879 36 N CB -0.822 37.721 38.487 0.093 0.000 1.109 36 N HN 0.492 nan 8.380 nan 0.000 0.501 37 C N -1.302 118.032 119.300 0.057 0.000 2.536 37 C HA 0.383 4.841 4.460 -0.002 0.000 0.285 37 C C 0.878 175.917 174.990 0.082 0.000 1.371 37 C CA -0.424 58.641 59.018 0.079 0.000 1.675 37 C CB -0.867 26.935 27.740 0.104 0.000 1.689 37 C HN 0.199 nan 8.230 nan 0.000 0.589 38 D N 1.465 121.886 120.400 0.036 0.000 2.525 38 D HA -0.042 4.597 4.640 -0.002 0.000 0.248 38 D C 1.960 178.228 176.300 -0.054 0.000 1.000 38 D CA 1.178 55.176 54.000 -0.004 0.000 0.923 38 D CB -0.174 40.622 40.800 -0.006 0.000 1.101 38 D HN 0.784 nan 8.370 nan 0.000 0.493 39 E N 0.520 120.701 120.200 -0.031 0.000 2.516 39 E HA -0.067 4.282 4.350 -0.002 0.000 0.199 39 E C 1.345 177.915 176.600 -0.049 0.000 1.069 39 E CA 0.598 56.968 56.400 -0.050 0.000 0.876 39 E CB 0.044 29.739 29.700 -0.009 0.000 0.843 39 E HN 0.069 nan 8.360 nan 0.000 0.530 40 L N 0.255 121.463 121.223 -0.025 0.000 2.858 40 L HA 0.413 4.752 4.340 -0.002 0.000 0.251 40 L C -0.090 176.781 176.870 0.002 0.000 1.149 40 L CA -0.446 54.386 54.840 -0.013 0.000 0.955 40 L CB -0.003 42.061 42.059 0.008 0.000 1.289 40 L HN 0.372 nan 8.230 nan 0.000 0.542 41 L N 0.823 122.024 121.223 -0.037 0.000 3.092 41 L HA -0.282 4.056 4.340 -0.002 0.000 0.617 41 L C -1.620 175.352 176.870 0.170 0.000 1.006 41 L CA 0.387 55.203 54.840 -0.040 0.000 1.302 41 L CB -0.392 41.555 42.059 -0.188 0.000 1.573 41 L HN 0.195 nan 8.230 nan 0.000 0.771 42 F N 3.701 123.644 119.950 -0.011 0.000 2.684 42 F HA 0.112 4.637 4.527 -0.002 0.000 0.329 42 F C 0.746 176.576 175.800 0.050 0.000 1.094 42 F CA -0.234 57.800 58.000 0.057 0.000 1.116 42 F CB 0.640 39.673 39.000 0.054 0.000 1.366 42 F HN 0.486 nan 8.300 nan 0.000 0.567 43 D N 1.873 122.272 120.400 -0.000 0.000 2.191 43 D HA -0.222 4.416 4.640 -0.002 0.000 0.190 43 D C 0.200 176.591 176.300 0.152 0.000 1.007 43 D CA 2.371 56.404 54.000 0.055 0.000 0.865 43 D CB 0.274 41.076 40.800 0.004 0.000 0.929 43 D HN 0.606 nan 8.370 nan 0.000 0.447 44 D N -2.263 118.311 120.400 0.290 0.000 2.725 44 D HA 0.113 4.751 4.640 -0.002 0.000 0.292 44 D C -1.452 175.003 176.300 0.258 0.000 1.288 44 D CA -0.601 53.534 54.000 0.224 0.000 0.784 44 D CB 1.221 42.109 40.800 0.146 0.000 1.308 44 D HN -0.211 nan 8.370 nan 0.000 0.429 45 V N 2.101 122.106 119.914 0.151 0.000 2.572 45 V HA 0.320 4.438 4.120 -0.002 0.000 0.291 45 V C 0.688 176.866 176.094 0.140 0.000 1.039 45 V CA -0.052 62.313 62.300 0.108 0.000 1.055 45 V CB 0.203 32.068 31.823 0.071 0.000 0.969 45 V HN 0.461 nan 8.190 nan 0.000 0.482 46 I N 1.308 121.964 120.570 0.144 0.000 2.982 46 I HA 0.541 4.710 4.170 -0.002 0.000 0.312 46 I C -0.729 175.526 176.117 0.230 0.000 1.041 46 I CA -1.001 60.413 61.300 0.190 0.000 1.053 46 I CB 1.720 39.845 38.000 0.208 0.000 1.248 46 I HN 0.636 nan 8.210 nan 0.000 0.471 47 W N 4.474 125.790 121.300 0.027 0.000 2.507 47 W HA 0.375 5.033 4.660 -0.002 0.000 0.334 47 W C 0.393 176.906 176.519 -0.010 0.000 1.165 47 W CA -0.962 56.389 57.345 0.009 0.000 1.460 47 W CB 0.061 29.528 29.460 0.012 0.000 1.404 47 W HN 0.442 nan 8.180 nan 0.000 0.435 48 V N 5.421 125.456 119.914 0.201 0.000 2.233 48 V HA -0.393 3.726 4.120 -0.002 0.000 0.247 48 V C 2.255 178.259 176.094 -0.149 0.000 1.050 48 V CA 2.306 64.602 62.300 -0.008 0.000 1.010 48 V CB -0.581 31.255 31.823 0.021 0.000 0.637 48 V HN 0.521 nan 8.190 nan 0.000 0.444 49 N N -0.054 118.549 118.700 -0.162 0.000 2.223 49 N HA -0.198 4.541 4.740 -0.002 0.000 0.185 49 N C 1.884 177.100 175.510 -0.489 0.000 1.016 49 N CA 1.479 54.371 53.050 -0.263 0.000 0.863 49 N CB -0.320 38.088 38.487 -0.132 0.000 0.983 49 N HN 0.593 nan 8.380 nan 0.000 0.429 50 Q N 0.575 119.820 119.800 -0.925 0.000 2.331 50 Q HA 0.203 4.542 4.340 -0.002 0.000 0.203 50 Q C 1.618 177.371 176.000 -0.412 0.000 0.944 50 Q CA 0.995 56.245 55.803 -0.920 0.000 0.892 50 Q CB -0.136 27.619 28.738 -1.639 0.000 0.983 50 Q HN 0.273 nan 8.270 nan 0.000 0.482 51 A N 0.209 122.859 122.820 -0.283 0.000 2.016 51 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 51 A C 1.845 179.383 177.584 -0.076 0.000 1.162 51 A CA 1.001 52.964 52.037 -0.123 0.000 0.662 51 A CB -0.194 18.738 19.000 -0.114 0.000 0.812 51 A HN 0.324 nan 8.150 nan 0.000 0.450 52 K N -0.308 120.017 120.400 -0.126 0.000 2.057 52 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 52 K C 2.244 178.872 176.600 0.047 0.000 1.050 52 K CA 1.211 57.474 56.287 -0.039 0.000 0.935 52 K CB -0.144 32.297 32.500 -0.099 0.000 0.715 52 K HN 0.382 nan 8.250 nan 0.000 0.439 53 R N 0.882 121.351 120.500 -0.050 0.000 2.075 53 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 53 R C 1.595 177.955 176.300 0.100 0.000 1.126 53 R CA 1.428 57.525 56.100 -0.005 0.000 0.963 53 R CB -0.228 30.006 30.300 -0.109 0.000 0.858 53 R HN 0.211 nan 8.270 nan 0.000 0.435 54 D N -0.619 119.817 120.400 0.061 0.000 2.264 54 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 54 D C 1.650 178.077 176.300 0.211 0.000 0.966 54 D CA 1.033 55.098 54.000 0.108 0.000 0.864 54 D CB -0.166 40.672 40.800 0.063 0.000 0.933 54 D HN 0.401 nan 8.370 nan 0.000 0.499 55 H N -0.944 118.214 119.070 0.147 0.000 2.431 55 H HA -0.026 4.529 4.556 -0.002 0.000 0.295 55 H C 1.776 177.255 175.328 0.251 0.000 1.038 55 H CA 0.350 56.534 56.048 0.226 0.000 1.360 55 H CB 0.010 29.864 29.762 0.154 0.000 1.433 55 H HN 0.081 nan 8.280 nan 0.000 0.536 56 F N 1.765 121.744 119.950 0.048 0.000 2.206 56 F HA -0.129 4.396 4.527 -0.002 0.000 0.298 56 F C 2.295 178.076 175.800 -0.031 0.000 1.090 56 F CA 1.751 59.732 58.000 -0.031 0.000 1.323 56 F CB -0.160 38.836 39.000 -0.005 0.000 1.028 56 F HN 0.218 nan 8.300 nan 0.000 0.492 57 D N -0.366 120.137 120.400 0.171 0.000 2.149 57 D HA -0.288 4.351 4.640 -0.002 0.000 0.198 57 D C 2.135 178.453 176.300 0.031 0.000 0.990 57 D CA 1.392 55.441 54.000 0.082 0.000 0.839 57 D CB -0.477 40.396 40.800 0.122 0.000 0.948 57 D HN 0.283 nan 8.370 nan 0.000 0.460 58 F N 0.894 120.771 119.950 -0.121 0.000 2.075 58 F HA -0.132 4.394 4.527 -0.002 0.000 0.297 58 F C 2.203 177.857 175.800 -0.243 0.000 1.113 58 F CA 1.015 58.924 58.000 -0.151 0.000 1.218 58 F CB -0.873 38.045 39.000 -0.136 0.000 0.984 58 F HN -0.074 nan 8.300 nan 0.000 0.472 59 V N 0.012 119.606 119.914 -0.534 0.000 2.324 59 V HA -0.372 3.747 4.120 -0.002 0.000 0.250 59 V C 2.373 178.165 176.094 -0.504 0.000 1.060 59 V CA 2.442 64.375 62.300 -0.612 0.000 1.042 59 V CB -1.316 30.166 31.823 -0.569 0.000 0.650 59 V HN 0.436 nan 8.190 nan 0.000 0.450 60 T N -0.630 113.628 114.554 -0.494 0.000 2.708 60 T HA -0.218 4.130 4.350 -0.002 0.000 0.266 60 T C 1.916 176.476 174.700 -0.232 0.000 1.037 60 T CA 1.586 63.457 62.100 -0.382 0.000 1.146 60 T CB -0.256 68.404 68.868 -0.348 0.000 0.865 60 T HN 0.428 nan 8.240 nan 0.000 0.435 61 K N 0.354 120.653 120.400 -0.168 0.000 2.360 61 K HA 0.079 4.398 4.320 -0.002 0.000 0.201 61 K C 2.162 178.680 176.600 -0.136 0.000 1.046 61 K CA 0.975 57.203 56.287 -0.099 0.000 0.940 61 K CB -0.088 32.407 32.500 -0.009 0.000 0.748 61 K HN 0.359 nan 8.250 nan 0.000 0.465 62 M N -0.778 118.679 119.600 -0.239 0.000 2.299 62 M HA -0.032 4.447 4.480 -0.002 0.000 0.264 62 M C 1.987 178.168 176.300 -0.198 0.000 1.095 62 M CA 1.119 56.272 55.300 -0.245 0.000 1.165 62 M CB 0.056 32.422 32.600 -0.391 0.000 1.349 62 M HN 0.008 nan 8.290 nan 0.000 0.446 63 R N 0.909 121.277 120.500 -0.221 0.000 2.091 63 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 63 R C 1.966 178.190 176.300 -0.127 0.000 1.136 63 R CA 1.963 57.958 56.100 -0.174 0.000 0.959 63 R CB -0.482 29.700 30.300 -0.196 0.000 0.856 63 R HN 0.557 nan 8.270 nan 0.000 0.437 64 E N 0.305 120.433 120.200 -0.120 0.000 2.265 64 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 64 E C 1.189 177.747 176.600 -0.069 0.000 0.996 64 E CA 0.709 57.058 56.400 -0.084 0.000 0.832 64 E CB 0.026 29.683 29.700 -0.072 0.000 0.756 64 E HN 0.099 nan 8.360 nan 0.000 0.491 65 R N 0.192 120.646 120.500 -0.076 0.000 2.310 65 R HA 0.135 4.473 4.340 -0.002 0.000 0.202 65 R C 1.261 177.524 176.300 -0.062 0.000 0.933 65 R CA 0.655 56.719 56.100 -0.060 0.000 1.054 65 R CB 0.264 30.530 30.300 -0.057 0.000 0.985 65 R HN 0.463 nan 8.270 nan 0.000 0.489 66 G N 1.026 109.782 108.800 -0.072 0.000 2.175 66 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.244 66 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.244 66 G C 0.197 175.049 174.900 -0.081 0.000 0.982 66 G CA -0.215 44.843 45.100 -0.069 0.000 0.641 66 G HN 0.279 nan 8.290 nan 0.000 0.527 67 I N 1.306 121.818 120.570 -0.098 0.000 2.575 67 I HA 0.284 4.453 4.170 -0.002 0.000 0.285 67 I C 0.286 176.331 176.117 -0.121 0.000 1.085 67 I CA -0.411 60.824 61.300 -0.109 0.000 1.403 67 I CB 0.929 38.854 38.000 -0.124 0.000 1.409 67 I HN 0.076 nan 8.210 nan 0.000 0.557 68 D N 6.345 126.675 120.400 -0.118 0.000 2.365 68 D HA 0.212 4.851 4.640 -0.002 0.000 0.237 68 D C -0.793 175.430 176.300 -0.130 0.000 1.190 68 D CA -0.163 53.766 54.000 -0.118 0.000 0.867 68 D CB 0.808 41.538 40.800 -0.117 0.000 1.050 68 D HN 0.087 nan 8.370 nan 0.000 0.491 69 V N 5.730 125.563 119.914 -0.135 0.000 2.348 69 V HA 0.273 4.392 4.120 -0.002 0.000 0.270 69 V C 0.443 176.481 176.094 -0.093 0.000 1.037 69 V CA -0.692 61.523 62.300 -0.142 0.000 0.872 69 V CB 0.842 32.541 31.823 -0.206 0.000 1.002 69 V HN 0.452 nan 8.190 nan 0.000 0.464 70 L N 4.112 125.297 121.223 -0.063 0.000 2.325 70 L HA 0.659 4.998 4.340 -0.002 0.000 0.279 70 L C -0.003 176.876 176.870 0.015 0.000 1.054 70 L CA -0.542 54.285 54.840 -0.023 0.000 0.804 70 L CB 1.657 43.707 42.059 -0.015 0.000 1.200 70 L HN 0.655 nan 8.230 nan 0.000 0.436 71 E N 2.395 122.623 120.200 0.046 0.000 2.158 71 E HA 0.216 4.565 4.350 -0.002 0.000 0.271 71 E C 0.458 177.108 176.600 0.082 0.000 0.911 71 E CA -0.518 55.938 56.400 0.093 0.000 0.767 71 E CB 1.691 31.470 29.700 0.131 0.000 1.120 71 E HN 0.612 nan 8.360 nan 0.000 0.405 72 M N 3.783 123.412 119.600 0.048 0.000 2.082 72 M HA -0.234 4.244 4.480 -0.002 0.000 0.258 72 M C 0.815 177.086 176.300 -0.048 0.000 1.069 72 M CA 2.035 57.311 55.300 -0.039 0.000 1.102 72 M CB -0.218 32.307 32.600 -0.125 0.000 1.336 72 M HN 0.869 nan 8.290 nan 0.000 0.404 73 H N 0.054 119.149 119.070 0.041 0.000 2.321 73 H HA -0.116 4.438 4.556 -0.002 0.000 0.300 73 H C 1.963 177.319 175.328 0.048 0.000 1.087 73 H CA 2.107 58.176 56.048 0.034 0.000 1.319 73 H CB -0.269 29.507 29.762 0.024 0.000 1.379 73 H HN 0.478 nan 8.280 nan 0.000 0.501 74 N N 0.512 119.326 118.700 0.189 0.000 2.043 74 N HA -0.143 4.596 4.740 -0.002 0.000 0.193 74 N C 2.059 177.659 175.510 0.149 0.000 1.037 74 N CA 0.980 54.115 53.050 0.141 0.000 0.851 74 N CB -0.491 38.068 38.487 0.121 0.000 1.027 74 N HN 0.270 nan 8.380 nan 0.000 0.422 75 L N 1.045 122.352 121.223 0.140 0.000 2.012 75 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 75 L C 2.506 179.497 176.870 0.201 0.000 1.073 75 L CA 0.880 55.826 54.840 0.177 0.000 0.748 75 L CB -0.434 41.657 42.059 0.052 0.000 0.891 75 L HN 0.198 nan 8.230 nan 0.000 0.431 76 L N -0.727 120.560 121.223 0.107 0.000 2.042 76 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 76 L C 2.554 179.485 176.870 0.102 0.000 1.076 76 L CA 1.783 56.675 54.840 0.086 0.000 0.749 76 L CB -0.341 41.737 42.059 0.031 0.000 0.893 76 L HN 0.334 nan 8.230 nan 0.000 0.432 77 T N -0.513 114.102 114.554 0.102 0.000 2.746 77 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 77 T C 1.587 176.329 174.700 0.070 0.000 1.039 77 T CA 1.622 63.769 62.100 0.078 0.000 1.142 77 T CB -0.168 68.745 68.868 0.075 0.000 0.866 77 T HN 0.491 nan 8.240 nan 0.000 0.444 78 E N 0.640 120.901 120.200 0.101 0.000 2.107 78 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 78 E C 2.423 179.043 176.600 0.034 0.000 0.982 78 E CA 1.223 57.653 56.400 0.051 0.000 0.809 78 E CB -0.335 29.392 29.700 0.046 0.000 0.756 78 E HN 0.413 nan 8.360 nan 0.000 0.459 79 T N 2.637 117.258 114.554 0.112 0.000 2.652 79 T HA -0.145 4.203 4.350 -0.002 0.000 0.267 79 T C 2.056 176.785 174.700 0.048 0.000 1.039 79 T CA 1.484 63.654 62.100 0.115 0.000 1.153 79 T CB -0.375 68.603 68.868 0.184 0.000 0.863 79 T HN 0.325 nan 8.240 nan 0.000 0.428 80 I N 0.160 120.752 120.570 0.038 0.000 3.334 80 I HA 0.033 4.202 4.170 -0.002 0.000 0.282 80 I C 1.884 177.992 176.117 -0.015 0.000 1.313 80 I CA 0.767 62.068 61.300 0.002 0.000 1.396 80 I CB -0.645 37.363 38.000 0.014 0.000 1.054 80 I HN 0.207 nan 8.210 nan 0.000 0.495 81 Q N 1.280 121.074 119.800 -0.010 0.000 2.389 81 Q HA 0.028 4.367 4.340 -0.002 0.000 0.204 81 Q C 0.530 176.513 176.000 -0.028 0.000 0.944 81 Q CA 0.277 56.069 55.803 -0.017 0.000 0.908 81 Q CB -0.126 28.604 28.738 -0.013 0.000 1.002 81 Q HN 0.486 nan 8.270 nan 0.000 0.493 82 N N 1.547 120.224 118.700 -0.038 0.000 2.415 82 N HA 0.065 4.803 4.740 -0.002 0.000 0.246 82 N C -2.125 173.326 175.510 -0.099 0.000 1.078 82 N CA -1.990 51.026 53.050 -0.057 0.000 0.942 82 N CB 1.380 39.839 38.487 -0.046 0.000 1.140 82 N HN -0.155 nan 8.380 nan 0.000 0.501 83 P HA -0.179 nan 4.420 nan 0.000 0.217 83 P C 0.967 178.201 177.300 -0.111 0.000 1.148 83 P CA 1.160 64.217 63.100 -0.071 0.000 0.834 83 P CB 0.479 32.153 31.700 -0.042 0.000 0.783 84 E N -0.328 119.778 120.200 -0.156 0.000 2.015 84 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 84 E C 2.047 178.351 176.600 -0.494 0.000 0.991 84 E CA 1.165 57.431 56.400 -0.223 0.000 0.802 84 E CB -0.590 29.010 29.700 -0.168 0.000 0.759 84 E HN 0.049 nan 8.360 nan 0.000 0.447 85 A N 1.383 123.701 122.820 -0.838 0.000 1.873 85 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 85 A C 2.217 179.587 177.584 -0.358 0.000 1.193 85 A CA 1.833 53.179 52.037 -1.152 0.000 0.629 85 A CB -0.969 17.668 19.000 -0.607 0.000 0.826 85 A HN 0.418 nan 8.150 nan 0.000 0.447 86 L N 0.056 121.173 121.223 -0.177 0.000 2.083 86 L HA -0.151 4.187 4.340 -0.002 0.000 0.209 86 L C 2.327 179.198 176.870 0.001 0.000 1.083 86 L CA 2.748 57.564 54.840 -0.041 0.000 0.752 86 L CB -0.484 41.554 42.059 -0.035 0.000 0.899 86 L HN 0.494 nan 8.230 nan 0.000 0.433 87 K N -1.419 118.966 120.400 -0.026 0.000 2.148 87 K HA -0.258 4.060 4.320 -0.002 0.000 0.204 87 K C 2.112 178.759 176.600 0.077 0.000 1.050 87 K CA 1.652 57.947 56.287 0.013 0.000 0.942 87 K CB -0.535 31.965 32.500 0.000 0.000 0.724 87 K HN 0.561 nan 8.250 nan 0.000 0.446 88 W N 1.692 122.915 121.300 -0.129 0.000 2.378 88 W HA -0.132 4.526 4.660 -0.002 0.000 0.313 88 W C 1.644 178.159 176.519 -0.005 0.000 1.197 88 W CA 1.476 58.793 57.345 -0.046 0.000 1.304 88 W CB -0.151 29.293 29.460 -0.027 0.000 1.148 88 W HN -0.083 nan 8.180 nan 0.000 0.494 89 I N 0.591 121.440 120.570 0.465 0.000 2.099 89 I HA -0.389 3.780 4.170 -0.002 0.000 0.239 89 I C 2.490 178.623 176.117 0.027 0.000 1.066 89 I CA 1.662 63.118 61.300 0.260 0.000 1.324 89 I CB -1.295 36.862 38.000 0.261 0.000 1.037 89 I HN 0.060 nan 8.210 nan 0.000 0.401 90 L N 0.486 121.732 121.223 0.037 0.000 2.013 90 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 90 L C 2.224 179.070 176.870 -0.039 0.000 1.073 90 L CA 1.590 56.430 54.840 0.001 0.000 0.753 90 L CB -0.998 41.068 42.059 0.011 0.000 0.890 90 L HN 0.297 nan 8.230 nan 0.000 0.432 91 D N -0.120 120.244 120.400 -0.061 0.000 2.228 91 D HA -0.175 4.463 4.640 -0.002 0.000 0.203 91 D C 2.294 178.516 176.300 -0.131 0.000 0.988 91 D CA 1.182 55.129 54.000 -0.088 0.000 0.864 91 D CB -0.011 40.725 40.800 -0.108 0.000 0.928 91 D HN 0.364 nan 8.370 nan 0.000 0.469 92 R N -0.568 119.822 120.500 -0.185 0.000 2.195 92 R HA 0.185 4.524 4.340 -0.002 0.000 0.197 92 R C 2.032 178.261 176.300 -0.119 0.000 0.990 92 R CA 0.166 56.142 56.100 -0.205 0.000 1.048 92 R CB 0.333 30.405 30.300 -0.380 0.000 0.997 92 R HN -0.006 nan 8.270 nan 0.000 0.502 93 K N 0.764 121.118 120.400 -0.077 0.000 2.211 93 K HA 0.171 4.489 4.320 -0.002 0.000 0.201 93 K C 0.204 176.797 176.600 -0.011 0.000 1.052 93 K CA 0.569 56.837 56.287 -0.030 0.000 0.973 93 K CB 0.512 33.010 32.500 -0.003 0.000 0.766 93 K HN 0.021 nan 8.250 nan 0.000 0.466 94 I N 2.526 123.089 120.570 -0.012 0.000 2.412 94 I HA 0.088 4.256 4.170 -0.002 0.000 0.279 94 I C -0.209 175.904 176.117 -0.006 0.000 1.063 94 I CA -0.518 60.784 61.300 0.003 0.000 1.193 94 I CB 1.275 39.285 38.000 0.017 0.000 1.370 94 I HN 0.071 nan 8.210 nan 0.000 0.479 95 T N 1.117 115.667 114.554 -0.006 0.000 2.864 95 T HA 0.604 4.953 4.350 -0.002 0.000 0.289 95 T C 0.846 175.546 174.700 0.000 0.000 1.082 95 T CA -0.294 61.800 62.100 -0.010 0.000 1.009 95 T CB 2.064 70.919 68.868 -0.022 0.000 1.234 95 T HN 0.311 nan 8.240 nan 0.000 0.526 96 A N -0.015 122.805 122.820 -0.001 0.000 2.119 96 A HA 0.099 4.417 4.320 -0.002 0.000 0.217 96 A C 1.623 179.212 177.584 0.008 0.000 1.153 96 A CA 1.088 53.129 52.037 0.006 0.000 0.692 96 A CB -0.794 18.208 19.000 0.004 0.000 0.799 96 A HN 0.824 nan 8.150 nan 0.000 0.458 97 D N -0.565 119.836 120.400 0.002 0.000 2.355 97 D HA -0.022 4.617 4.640 -0.002 0.000 0.218 97 D C 2.016 178.322 176.300 0.010 0.000 1.004 97 D CA 1.309 55.311 54.000 0.004 0.000 0.880 97 D CB 0.292 41.090 40.800 -0.004 0.000 0.911 97 D HN 0.609 nan 8.370 nan 0.000 0.528 98 S N -1.332 114.375 115.700 0.012 0.000 2.891 98 S HA 0.041 4.509 4.470 -0.002 0.000 0.247 98 S C 1.860 176.480 174.600 0.033 0.000 1.063 98 S CA -0.041 58.172 58.200 0.021 0.000 0.857 98 S CB -0.004 63.204 63.200 0.013 0.000 0.800 98 S HN 0.001 nan 8.310 nan 0.000 0.540 99 V N 1.848 121.780 119.914 0.030 0.000 2.446 99 V HA 0.443 4.561 4.120 -0.002 0.000 0.244 99 V C 1.393 177.510 176.094 0.038 0.000 1.039 99 V CA 1.194 63.517 62.300 0.038 0.000 1.045 99 V CB -0.827 31.015 31.823 0.032 0.000 0.681 99 V HN 1.026 nan 8.190 nan 0.000 0.459 100 G N -0.049 108.769 108.800 0.029 0.000 2.640 100 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.686 100 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.686 100 G C -0.171 174.741 174.900 0.021 0.000 1.229 100 G CA -0.289 44.829 45.100 0.031 0.000 0.796 100 G HN 0.599 nan 8.290 nan 0.000 0.654 101 L N -0.219 121.015 121.223 0.018 0.000 2.456 101 L HA 0.386 4.725 4.340 -0.002 0.000 0.224 101 L C 2.162 179.036 176.870 0.006 0.000 1.148 101 L CA 2.491 57.337 54.840 0.011 0.000 0.825 101 L CB -0.427 41.638 42.059 0.009 0.000 0.937 101 L HN 1.130 nan 8.230 nan 0.000 0.450 102 G N -0.791 108.013 108.800 0.007 0.000 3.181 102 G HA2 0.357 4.316 3.960 -0.002 0.000 0.219 102 G HA3 0.357 4.316 3.960 -0.002 0.000 0.219 102 G C 0.929 175.820 174.900 -0.015 0.000 1.182 102 G CA 0.441 45.538 45.100 -0.006 0.000 0.791 102 G HN 0.470 nan 8.290 nan 0.000 0.537 103 L N -1.126 120.093 121.223 -0.006 0.000 3.503 103 L HA 0.085 4.424 4.340 -0.002 0.000 0.327 103 L C 2.641 179.514 176.870 0.004 0.000 1.108 103 L CA 0.813 55.647 54.840 -0.010 0.000 1.214 103 L CB -0.265 41.788 42.059 -0.010 0.000 1.806 103 L HN 0.113 nan 8.230 nan 0.000 0.610 104 T N -1.993 112.567 114.554 0.010 0.000 2.680 104 T HA -0.237 4.111 4.350 -0.002 0.000 0.268 104 T C 1.803 176.515 174.700 0.021 0.000 1.033 104 T CA 2.176 64.286 62.100 0.016 0.000 1.152 104 T CB -0.633 68.241 68.868 0.010 0.000 0.859 104 T HN 0.252 nan 8.240 nan 0.000 0.452 105 S N 1.552 117.262 115.700 0.015 0.000 2.414 105 S HA -0.008 4.460 4.470 -0.002 0.000 0.227 105 S C 2.060 176.680 174.600 0.033 0.000 1.022 105 S CA 0.909 59.121 58.200 0.021 0.000 0.958 105 S CB -0.191 63.016 63.200 0.012 0.000 0.797 105 S HN 0.721 nan 8.310 nan 0.000 0.493 106 E N 1.678 121.892 120.200 0.023 0.000 2.014 106 E HA 0.022 4.370 4.350 -0.002 0.000 0.190 106 E C 2.100 178.747 176.600 0.079 0.000 0.980 106 E CA 0.520 56.936 56.400 0.027 0.000 0.807 106 E CB -0.405 29.279 29.700 -0.027 0.000 0.770 106 E HN 0.219 nan 8.360 nan 0.000 0.451 107 L N 1.618 122.876 121.223 0.058 0.000 2.051 107 L HA -0.282 4.057 4.340 -0.002 0.000 0.214 107 L C 2.631 179.613 176.870 0.185 0.000 1.076 107 L CA 1.891 56.806 54.840 0.125 0.000 0.758 107 L CB -0.296 41.806 42.059 0.072 0.000 0.890 107 L HN 0.106 nan 8.230 nan 0.000 0.433 108 R N -0.595 119.971 120.500 0.110 0.000 2.061 108 R HA -0.145 4.193 4.340 -0.002 0.000 0.230 108 R C 2.432 178.791 176.300 0.099 0.000 1.140 108 R CA 1.884 58.036 56.100 0.086 0.000 0.940 108 R CB -0.356 29.972 30.300 0.047 0.000 0.839 108 R HN 0.265 nan 8.270 nan 0.000 0.429 109 S N -0.107 115.653 115.700 0.101 0.000 2.392 109 S HA -0.226 4.242 4.470 -0.002 0.000 0.232 109 S C 1.207 175.900 174.600 0.156 0.000 1.041 109 S CA 1.598 59.859 58.200 0.101 0.000 1.026 109 S CB -0.432 62.822 63.200 0.090 0.000 0.845 109 S HN 0.544 nan 8.310 nan 0.000 0.465 110 W N 1.899 123.187 121.300 -0.020 0.000 2.413 110 W HA 0.010 4.669 4.660 -0.002 0.000 0.315 110 W C 1.743 178.252 176.519 -0.016 0.000 1.186 110 W CA 0.914 58.245 57.345 -0.024 0.000 1.326 110 W CB -0.838 28.592 29.460 -0.049 0.000 1.153 110 W HN 0.190 nan 8.180 nan 0.000 0.489 111 L N 0.691 121.843 121.223 -0.118 0.000 2.089 111 L HA -0.287 4.052 4.340 -0.002 0.000 0.213 111 L C 2.357 179.084 176.870 -0.238 0.000 1.079 111 L CA 2.018 56.647 54.840 -0.352 0.000 0.758 111 L CB -0.950 41.048 42.059 -0.101 0.000 0.891 111 L HN 0.097 nan 8.230 nan 0.000 0.433 112 E N -0.429 119.708 120.200 -0.105 0.000 2.204 112 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 112 E C 2.135 178.687 176.600 -0.080 0.000 0.989 112 E CA 1.326 57.686 56.400 -0.067 0.000 0.824 112 E CB -0.003 29.686 29.700 -0.018 0.000 0.756 112 E HN 0.557 nan 8.360 nan 0.000 0.477 113 S N -0.089 115.547 115.700 -0.107 0.000 2.558 113 S HA 0.078 4.547 4.470 -0.002 0.000 0.217 113 S C 0.855 175.382 174.600 -0.122 0.000 0.975 113 S CA -0.198 57.955 58.200 -0.078 0.000 0.912 113 S CB -0.087 63.105 63.200 -0.012 0.000 0.776 113 S HN 0.002 nan 8.310 nan 0.000 0.526 114 L N 2.277 123.371 121.223 -0.214 0.000 2.454 114 L HA 0.417 4.755 4.340 -0.002 0.000 0.256 114 L C 0.668 177.477 176.870 -0.100 0.000 1.136 114 L CA -0.965 53.763 54.840 -0.186 0.000 0.804 114 L CB 0.443 42.327 42.059 -0.292 0.000 1.181 114 L HN 0.311 nan 8.230 nan 0.000 0.469 115 E N 0.627 120.786 120.200 -0.068 0.000 2.331 115 E HA 0.159 4.507 4.350 -0.002 0.000 0.272 115 E C -2.343 174.232 176.600 -0.042 0.000 1.036 115 E CA -1.801 54.573 56.400 -0.043 0.000 0.864 115 E CB 0.814 30.497 29.700 -0.030 0.000 1.035 115 E HN 0.287 nan 8.360 nan 0.000 0.408 116 P HA -0.248 nan 4.420 nan 0.000 0.219 116 P C 1.422 178.719 177.300 -0.006 0.000 1.161 116 P CA 1.997 65.089 63.100 -0.013 0.000 0.909 116 P CB 0.016 31.714 31.700 -0.004 0.000 0.793 117 R N -0.343 120.151 120.500 -0.010 0.000 2.152 117 R HA -0.113 4.225 4.340 -0.002 0.000 0.232 117 R C 1.996 178.271 176.300 -0.042 0.000 1.117 117 R CA 1.374 57.468 56.100 -0.011 0.000 0.981 117 R CB -0.098 30.190 30.300 -0.019 0.000 0.870 117 R HN 0.156 nan 8.270 nan 0.000 0.451 118 K N 0.060 120.423 120.400 -0.062 0.000 2.128 118 K HA -0.026 4.292 4.320 -0.002 0.000 0.202 118 K C 2.064 178.617 176.600 -0.077 0.000 1.050 118 K CA 0.454 56.669 56.287 -0.120 0.000 0.966 118 K CB -0.152 32.289 32.500 -0.098 0.000 0.759 118 K HN 0.205 nan 8.250 nan 0.000 0.454 119 L N 1.271 122.483 121.223 -0.018 0.000 1.990 119 L HA -0.250 4.089 4.340 -0.002 0.000 0.213 119 L C 2.402 179.310 176.870 0.062 0.000 1.072 119 L CA 1.642 56.498 54.840 0.025 0.000 0.755 119 L CB -0.439 41.604 42.059 -0.027 0.000 0.889 119 L HN 0.165 nan 8.230 nan 0.000 0.432 120 A N -0.865 121.979 122.820 0.040 0.000 1.978 120 A HA -0.296 4.023 4.320 -0.002 0.000 0.220 120 A C 2.158 179.808 177.584 0.110 0.000 1.170 120 A CA 1.990 54.070 52.037 0.073 0.000 0.636 120 A CB -0.554 18.495 19.000 0.083 0.000 0.810 120 A HN 0.622 nan 8.150 nan 0.000 0.448 121 E N -1.774 118.455 120.200 0.049 0.000 2.152 121 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 121 E C 1.557 178.155 176.600 -0.003 0.000 0.983 121 E CA 0.916 57.324 56.400 0.014 0.000 0.818 121 E CB -0.141 29.441 29.700 -0.198 0.000 0.758 121 E HN 0.730 nan 8.360 nan 0.000 0.467 122 Y N 0.405 120.729 120.300 0.041 0.000 2.314 122 Y HA -0.072 4.477 4.550 -0.002 0.000 0.293 122 Y C 2.024 177.944 175.900 0.033 0.000 1.129 122 Y CA 0.726 58.851 58.100 0.042 0.000 1.201 122 Y CB -0.136 38.340 38.460 0.027 0.000 0.999 122 Y HN 0.055 nan 8.280 nan 0.000 0.541 123 L N -0.790 120.541 121.223 0.179 0.000 2.056 123 L HA -0.214 4.124 4.340 -0.002 0.000 0.207 123 L C 2.088 178.995 176.870 0.061 0.000 1.078 123 L CA 1.403 56.304 54.840 0.102 0.000 0.749 123 L CB -0.546 41.556 42.059 0.072 0.000 0.901 123 L HN 0.187 nan 8.230 nan 0.000 0.433 124 I N -0.447 120.156 120.570 0.054 0.000 2.406 124 I HA -0.097 4.072 4.170 -0.002 0.000 0.249 124 I C 2.416 178.546 176.117 0.020 0.000 1.122 124 I CA 1.148 62.454 61.300 0.009 0.000 1.431 124 I CB -0.611 37.355 38.000 -0.056 0.000 1.087 124 I HN 0.240 nan 8.210 nan 0.000 0.424 125 G N 0.453 109.292 108.800 0.066 0.000 2.712 125 G HA2 0.331 4.289 3.960 -0.002 0.000 0.212 125 G HA3 0.331 4.289 3.960 -0.002 0.000 0.212 125 G C 0.870 175.770 174.900 0.001 0.000 1.142 125 G CA 0.560 45.681 45.100 0.035 0.000 0.789 125 G HN 0.580 nan 8.290 nan 0.000 0.535 126 G N -1.826 106.991 108.800 0.030 0.000 2.746 126 G HA2 0.107 4.065 3.960 -0.002 0.000 0.685 126 G HA3 0.107 4.065 3.960 -0.002 0.000 0.685 126 G C -0.945 174.035 174.900 0.135 0.000 1.350 126 G CA -0.425 44.648 45.100 -0.046 0.000 0.837 126 G HN 0.936 nan 8.290 nan 0.000 0.564 127 V N 0.608 120.597 119.914 0.124 0.000 2.668 127 V HA 0.780 4.899 4.120 -0.002 0.000 0.304 127 V C 0.707 176.955 176.094 0.256 0.000 1.071 127 V CA 0.024 62.431 62.300 0.177 0.000 0.894 127 V CB 1.228 33.113 31.823 0.104 0.000 1.008 127 V HN 2.191 nan 8.190 nan 0.000 0.425 128 A N 3.239 126.218 122.820 0.264 0.000 2.256 128 A HA 0.884 5.203 4.320 -0.002 0.000 0.318 128 A C 1.370 178.976 177.584 0.037 0.000 1.103 128 A CA 0.198 52.376 52.037 0.235 0.000 0.860 128 A CB 1.217 20.340 19.000 0.204 0.000 1.182 128 A HN 1.362 nan 8.150 nan 0.000 0.501 129 A N -0.108 122.702 122.820 -0.017 0.000 1.933 129 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 129 A C 1.389 178.905 177.584 -0.113 0.000 1.175 129 A CA 1.963 53.952 52.037 -0.081 0.000 0.628 129 A CB -0.680 18.270 19.000 -0.083 0.000 0.814 129 A HN 0.816 nan 8.150 nan 0.000 0.444 130 D N 0.374 120.729 120.400 -0.074 0.000 2.178 130 D HA -0.141 4.498 4.640 -0.002 0.000 0.201 130 D C 0.787 177.024 176.300 -0.106 0.000 0.980 130 D CA 1.323 55.280 54.000 -0.072 0.000 0.842 130 D CB -0.388 40.398 40.800 -0.022 0.000 0.948 130 D HN 0.407 nan 8.370 nan 0.000 0.472 131 D N 0.646 120.979 120.400 -0.111 0.000 2.178 131 D HA -0.041 4.597 4.640 -0.002 0.000 0.202 131 D C 1.039 176.991 176.300 -0.580 0.000 0.974 131 D CA 0.177 54.071 54.000 -0.177 0.000 0.841 131 D CB -0.103 40.644 40.800 -0.088 0.000 0.953 131 D HN 0.150 nan 8.370 nan 0.000 0.478 132 L N 1.074 121.916 121.223 -0.634 0.000 2.439 132 L HA 0.210 4.548 4.340 -0.002 0.000 0.269 132 L C -2.106 174.391 176.870 -0.622 0.000 1.179 132 L CA -1.333 52.961 54.840 -0.911 0.000 0.828 132 L CB 0.441 42.160 42.059 -0.566 0.000 1.106 132 L HN -0.241 nan 8.230 nan 0.000 0.467 133 P HA 0.066 nan 4.420 nan 0.000 0.264 133 P C -1.012 176.151 177.300 -0.229 0.000 1.193 133 P CA -0.129 62.765 63.100 -0.342 0.000 0.763 133 P CB 0.523 32.057 31.700 -0.276 0.000 0.810 134 A N 3.385 126.113 122.820 -0.153 0.000 2.581 134 A HA 0.303 4.622 4.320 -0.002 0.000 0.257 134 A C 0.622 178.142 177.584 -0.108 0.000 1.022 134 A CA 1.071 53.038 52.037 -0.116 0.000 0.812 134 A CB -0.942 18.011 19.000 -0.079 0.000 0.918 134 A HN 0.586 nan 8.150 nan 0.000 0.516 135 S N 0.762 116.396 115.700 -0.111 0.000 2.565 135 S HA 0.462 4.931 4.470 -0.002 0.000 0.269 135 S C 0.288 174.831 174.600 -0.095 0.000 1.153 135 S CA 0.031 58.173 58.200 -0.096 0.000 0.835 135 S CB 1.329 64.466 63.200 -0.104 0.000 1.122 135 S HN 0.744 nan 8.310 nan 0.000 0.462 136 E N 1.832 121.984 120.200 -0.081 0.000 2.209 136 E HA 0.017 4.366 4.350 -0.002 0.000 0.196 136 E C 1.699 178.237 176.600 -0.104 0.000 0.993 136 E CA 2.286 58.635 56.400 -0.085 0.000 0.819 136 E CB -0.919 28.739 29.700 -0.068 0.000 0.745 136 E HN 0.808 nan 8.360 nan 0.000 0.477 137 G N 0.246 108.987 108.800 -0.098 0.000 2.424 137 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.214 137 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.214 137 G C 1.726 176.547 174.900 -0.132 0.000 1.202 137 G CA 0.927 45.964 45.100 -0.105 0.000 0.793 137 G HN 0.433 nan 8.290 nan 0.000 0.534 138 A N 0.895 123.636 122.820 -0.131 0.000 1.972 138 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 138 A C 2.209 179.704 177.584 -0.149 0.000 1.169 138 A CA 1.717 53.670 52.037 -0.140 0.000 0.635 138 A CB -0.497 18.406 19.000 -0.161 0.000 0.810 138 A HN 0.417 nan 8.150 nan 0.000 0.446 139 N N 0.365 118.978 118.700 -0.145 0.000 2.142 139 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 139 N C 1.819 177.207 175.510 -0.203 0.000 1.023 139 N CA 1.794 54.757 53.050 -0.145 0.000 0.852 139 N CB -0.334 38.083 38.487 -0.117 0.000 0.998 139 N HN 0.717 nan 8.380 nan 0.000 0.424 140 I N -0.642 119.769 120.570 -0.264 0.000 2.567 140 I HA -0.176 3.993 4.170 -0.002 0.000 0.257 140 I C 1.916 177.634 176.117 -0.666 0.000 1.184 140 I CA 1.063 62.095 61.300 -0.446 0.000 1.451 140 I CB -0.657 37.061 38.000 -0.470 0.000 1.089 140 I HN 0.040 nan 8.210 nan 0.000 0.441 141 L N 1.132 122.102 121.223 -0.421 0.000 2.095 141 L HA -0.088 4.250 4.340 -0.002 0.000 0.204 141 L C 2.703 179.483 176.870 -0.149 0.000 1.080 141 L CA 1.250 55.912 54.840 -0.296 0.000 0.759 141 L CB -0.470 41.514 42.059 -0.125 0.000 0.914 141 L HN 0.148 nan 8.230 nan 0.000 0.439 142 K N -0.263 120.057 120.400 -0.132 0.000 2.103 142 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 142 K C 2.100 178.686 176.600 -0.024 0.000 1.048 142 K CA 1.603 57.850 56.287 -0.068 0.000 0.930 142 K CB -0.204 32.256 32.500 -0.066 0.000 0.716 142 K HN 0.184 nan 8.250 nan 0.000 0.444 143 M N -0.230 119.317 119.600 -0.088 0.000 2.065 143 M HA -0.216 4.262 4.480 -0.002 0.000 0.259 143 M C 1.586 177.953 176.300 0.112 0.000 1.069 143 M CA 1.664 56.941 55.300 -0.039 0.000 1.110 143 M CB -0.074 32.392 32.600 -0.223 0.000 1.328 143 M HN 0.100 nan 8.290 nan 0.000 0.405 144 Y N -0.205 120.090 120.300 -0.009 0.000 2.333 144 Y HA -0.187 4.361 4.550 -0.002 0.000 0.290 144 Y C 2.522 178.418 175.900 -0.006 0.000 1.144 144 Y CA 1.321 59.403 58.100 -0.030 0.000 1.228 144 Y CB -1.150 37.309 38.460 -0.000 0.000 0.985 144 Y HN 0.352 nan 8.280 nan 0.000 0.542 145 R N 0.265 120.860 120.500 0.158 0.000 2.057 145 R HA -0.115 4.223 4.340 -0.002 0.000 0.229 145 R C 2.072 178.411 176.300 0.064 0.000 1.136 145 R CA 1.234 57.382 56.100 0.081 0.000 0.952 145 R CB -0.004 30.302 30.300 0.010 0.000 0.848 145 R HN 0.078 nan 8.270 nan 0.000 0.430 146 E N -0.026 120.228 120.200 0.090 0.000 2.038 146 E HA -0.200 4.148 4.350 -0.002 0.000 0.195 146 E C 1.915 178.507 176.600 -0.013 0.000 1.000 146 E CA 1.538 57.968 56.400 0.051 0.000 0.803 146 E CB -0.294 29.470 29.700 0.107 0.000 0.750 146 E HN 0.434 nan 8.360 nan 0.000 0.448 147 Y N -0.233 120.057 120.300 -0.017 0.000 2.314 147 Y HA 0.062 4.611 4.550 -0.002 0.000 0.294 147 Y C 2.262 178.124 175.900 -0.064 0.000 1.119 147 Y CA 0.639 58.721 58.100 -0.029 0.000 1.179 147 Y CB 0.014 38.466 38.460 -0.014 0.000 1.025 147 Y HN -0.049 nan 8.280 nan 0.000 0.541 148 L N -1.911 119.335 121.223 0.039 0.000 2.590 148 L HA 0.347 4.686 4.340 -0.002 0.000 0.227 148 L C 1.456 178.283 176.870 -0.072 0.000 1.099 148 L CA 0.531 55.278 54.840 -0.155 0.000 0.872 148 L CB -0.070 41.639 42.059 -0.584 0.000 1.088 148 L HN 0.277 nan 8.230 nan 0.000 0.479 149 G N 0.347 109.156 108.800 0.014 0.000 2.176 149 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 149 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 149 G C 0.057 175.055 174.900 0.164 0.000 1.024 149 G CA -0.007 45.130 45.100 0.061 0.000 0.755 149 G HN 0.519 nan 8.290 nan 0.000 0.507 150 H N -0.144 118.936 119.070 0.017 0.000 2.505 150 H HA 0.482 5.036 4.556 -0.002 0.000 0.351 150 H C 0.802 176.115 175.328 -0.026 0.000 1.151 150 H CA -0.114 55.940 56.048 0.009 0.000 1.339 150 H CB 1.266 31.048 29.762 0.034 0.000 1.483 150 H HN 0.227 nan 8.280 nan 0.000 0.558 151 S N 0.954 116.681 115.700 0.045 0.000 2.546 151 S HA -0.066 4.402 4.470 -0.002 0.000 0.290 151 S C 0.797 175.349 174.600 -0.080 0.000 1.290 151 S CA -0.214 57.938 58.200 -0.080 0.000 1.069 151 S CB 0.163 63.369 63.200 0.009 0.000 0.846 151 S HN 0.728 nan 8.310 nan 0.000 0.495 152 S N 4.556 120.082 115.700 -0.291 0.000 2.562 152 S HA 0.361 4.830 4.470 -0.002 0.000 0.246 152 S C -0.534 173.978 174.600 -0.148 0.000 1.056 152 S CA -0.631 57.468 58.200 -0.168 0.000 1.042 152 S CB -0.354 62.746 63.200 -0.168 0.000 0.822 152 S HN 0.487 nan 8.310 nan 0.000 0.465 153 F N 2.457 122.433 119.950 0.043 0.000 2.375 153 F HA 0.431 4.957 4.527 -0.002 0.000 0.362 153 F C 1.298 177.116 175.800 0.029 0.000 1.129 153 F CA -1.972 56.048 58.000 0.033 0.000 1.154 153 F CB 0.541 39.561 39.000 0.034 0.000 1.205 153 F HN 0.079 nan 8.300 nan 0.000 0.513 154 L N 2.547 123.902 121.223 0.221 0.000 1.970 154 L HA -0.114 4.225 4.340 -0.002 0.000 0.212 154 L C 0.754 177.697 176.870 0.122 0.000 1.071 154 L CA 1.440 56.356 54.840 0.126 0.000 0.751 154 L CB -0.539 41.566 42.059 0.076 0.000 0.889 154 L HN 0.257 nan 8.230 nan 0.000 0.432 155 L N -0.808 120.483 121.223 0.114 0.000 2.334 155 L HA 0.440 4.778 4.340 -0.002 0.000 0.276 155 L C -2.117 174.727 176.870 -0.044 0.000 1.014 155 L CA -2.079 52.791 54.840 0.050 0.000 0.815 155 L CB 0.759 42.849 42.059 0.052 0.000 1.268 155 L HN -0.131 nan 8.230 nan 0.000 0.428 156 P HA 0.219 nan 4.420 nan 0.000 0.272 156 P C -2.543 174.561 177.300 -0.327 0.000 1.240 156 P CA -1.143 61.802 63.100 -0.259 0.000 0.791 156 P CB 0.030 31.660 31.700 -0.116 0.000 0.978 157 P HA 0.212 nan 4.420 nan 0.000 0.280 157 P C -0.744 176.430 177.300 -0.211 0.000 1.244 157 P CA 0.451 63.344 63.100 -0.345 0.000 0.784 157 P CB 0.335 31.802 31.700 -0.390 0.000 0.913 158 L N 5.882 127.010 121.223 -0.158 0.000 2.581 158 L HA 0.325 4.663 4.340 -0.002 0.000 0.241 158 L C -1.364 175.417 176.870 -0.147 0.000 1.265 158 L CA -1.483 53.294 54.840 -0.106 0.000 0.954 158 L CB 1.266 43.294 42.059 -0.051 0.000 1.269 158 L HN 0.231 nan 8.230 nan 0.000 0.475 159 P HA -0.179 nan 4.420 nan 0.000 0.218 159 P C 0.560 177.870 177.300 0.017 0.000 1.146 159 P CA 1.305 64.121 63.100 -0.474 0.000 0.813 159 P CB 0.226 31.503 31.700 -0.706 0.000 0.778 160 N N -0.452 118.352 118.700 0.172 0.000 2.521 160 N HA -0.038 4.700 4.740 -0.002 0.000 0.188 160 N C 1.474 177.049 175.510 0.109 0.000 1.146 160 N CA 1.244 54.440 53.050 0.243 0.000 0.893 160 N CB -0.529 38.146 38.487 0.312 0.000 0.975 160 N HN 0.339 nan 8.380 nan 0.000 0.451 161 T N -0.755 113.817 114.554 0.031 0.000 2.849 161 T HA -0.252 4.097 4.350 -0.002 0.000 0.270 161 T C 1.825 176.505 174.700 -0.034 0.000 1.066 161 T CA 1.022 63.122 62.100 -0.000 0.000 1.130 161 T CB -0.246 68.592 68.868 -0.051 0.000 0.864 161 T HN 0.309 nan 8.240 nan 0.000 0.481 162 Q N 0.731 120.467 119.800 -0.107 0.000 2.152 162 Q HA -0.133 4.206 4.340 -0.002 0.000 0.206 162 Q C -0.194 175.633 176.000 -0.287 0.000 0.985 162 Q CA 1.088 56.730 55.803 -0.269 0.000 0.863 162 Q CB -0.376 28.111 28.738 -0.418 0.000 0.904 162 Q HN 0.607 nan 8.270 nan 0.000 0.422 163 F N 1.676 121.707 119.950 0.135 0.000 2.406 163 F HA 0.197 4.722 4.527 -0.002 0.000 0.358 163 F C 1.156 177.013 175.800 0.094 0.000 1.161 163 F CA -0.105 57.960 58.000 0.108 0.000 1.185 163 F CB 0.756 39.805 39.000 0.082 0.000 1.421 163 F HN 0.028 nan 8.300 nan 0.000 0.576 164 T N -2.091 112.588 114.554 0.209 0.000 3.085 164 T HA -0.102 4.247 4.350 -0.002 0.000 0.263 164 T C 2.094 176.883 174.700 0.149 0.000 1.127 164 T CA 0.393 62.581 62.100 0.147 0.000 1.103 164 T CB -0.100 68.844 68.868 0.126 0.000 0.921 164 T HN 0.313 nan 8.240 nan 0.000 0.510 165 R N 2.024 122.620 120.500 0.160 0.000 2.152 165 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 165 R C 1.481 177.851 176.300 0.117 0.000 1.117 165 R CA 1.463 57.631 56.100 0.112 0.000 0.981 165 R CB -0.875 29.475 30.300 0.084 0.000 0.870 165 R HN 0.313 nan 8.270 nan 0.000 0.451 166 D N -0.937 119.547 120.400 0.140 0.000 2.084 166 D HA -0.116 4.522 4.640 -0.002 0.000 0.196 166 D C 1.666 178.026 176.300 0.101 0.000 0.985 166 D CA 2.302 56.377 54.000 0.126 0.000 0.826 166 D CB -0.459 40.436 40.800 0.159 0.000 0.978 166 D HN 0.492 nan 8.370 nan 0.000 0.456 167 T N -2.471 112.138 114.554 0.093 0.000 3.067 167 T HA 0.057 4.406 4.350 -0.002 0.000 0.261 167 T C 0.873 175.596 174.700 0.039 0.000 1.110 167 T CA 0.594 62.731 62.100 0.062 0.000 1.113 167 T CB -0.136 68.759 68.868 0.045 0.000 0.917 167 T HN 0.188 nan 8.240 nan 0.000 0.499 168 T N -1.175 113.408 114.554 0.049 0.000 2.982 168 T HA 0.574 4.922 4.350 -0.002 0.000 0.321 168 T C -1.212 173.479 174.700 -0.015 0.000 1.229 168 T CA -0.963 61.143 62.100 0.009 0.000 1.044 168 T CB 1.233 70.148 68.868 0.079 0.000 1.184 168 T HN 0.201 nan 8.240 nan 0.000 0.477 169 C N 2.320 121.549 119.300 -0.119 0.000 2.369 169 C HA 0.653 5.112 4.460 -0.002 0.000 0.322 169 C C -0.719 174.112 174.990 -0.265 0.000 1.258 169 C CA -0.927 58.037 59.018 -0.090 0.000 1.487 169 C CB -0.223 27.515 27.740 -0.005 0.000 2.165 169 C HN 0.940 nan 8.230 nan 0.000 0.483 170 W N 3.854 125.124 121.300 -0.049 0.000 2.335 170 W HA 0.695 5.353 4.660 -0.003 0.000 0.307 170 W C -0.170 176.299 176.519 -0.082 0.000 1.117 170 W CA -0.448 56.837 57.345 -0.101 0.000 1.228 170 W CB 0.582 29.941 29.460 -0.169 0.000 1.240 170 W HN 0.421 nan 8.180 nan 0.000 0.468 171 I N 4.742 125.416 120.570 0.172 0.000 2.468 171 I HA 0.171 4.339 4.170 -0.002 0.000 0.284 171 I C -0.974 175.310 176.117 0.279 0.000 1.038 171 I CA -1.442 59.898 61.300 0.066 0.000 1.083 171 I CB 0.831 38.892 38.000 0.102 0.000 1.223 171 I HN 0.412 nan 8.210 nan 0.000 0.443 172 Y N 4.768 125.170 120.300 0.170 0.000 2.984 172 Y HA -0.237 4.311 4.550 -0.002 0.000 0.193 172 Y C 1.528 177.685 175.900 0.428 0.000 1.413 172 Y CA 0.783 59.011 58.100 0.213 0.000 0.832 172 Y CB -1.240 37.395 38.460 0.293 0.000 1.314 172 Y HN 1.057 nan 8.280 nan 0.000 0.386 173 G N 0.042 109.075 108.800 0.388 0.000 2.246 173 G HA2 0.095 4.054 3.960 -0.002 0.000 0.273 173 G HA3 0.095 4.054 3.960 -0.002 0.000 0.273 173 G C 0.359 175.405 174.900 0.242 0.000 1.055 173 G CA 0.256 45.595 45.100 0.398 0.000 0.851 173 G HN 1.679 nan 8.290 nan 0.000 0.500 174 G N -2.722 106.118 108.800 0.067 0.000 2.506 174 G HA2 0.730 4.689 3.960 -0.002 0.000 0.292 174 G HA3 0.730 4.689 3.960 -0.002 0.000 0.292 174 G C -1.277 173.196 174.900 -0.711 0.000 1.425 174 G CA 0.268 44.938 45.100 -0.717 0.000 0.788 174 G HN 1.519 nan 8.290 nan 0.000 0.490 175 V N -0.413 118.925 119.914 -0.960 0.000 3.040 175 V HA 0.910 5.028 4.120 -0.002 0.000 0.312 175 V C -0.254 175.560 176.094 -0.467 0.000 1.115 175 V CA 0.081 61.785 62.300 -0.994 0.000 0.998 175 V CB 2.428 33.129 31.823 -1.869 0.000 1.042 175 V HN 1.576 nan 8.190 nan 0.000 0.433 176 T N 3.623 118.005 114.554 -0.287 0.000 2.797 176 T HA 0.657 5.006 4.350 -0.002 0.000 0.279 176 T C -0.697 173.940 174.700 -0.104 0.000 0.991 176 T CA -0.587 61.480 62.100 -0.054 0.000 0.979 176 T CB 1.042 69.963 68.868 0.089 0.000 0.943 176 T HN 0.604 nan 8.240 nan 0.000 0.444 177 L N 3.835 125.012 121.223 -0.078 0.000 2.272 177 L HA 0.399 4.738 4.340 -0.002 0.000 0.284 177 L C -0.021 176.801 176.870 -0.081 0.000 1.045 177 L CA -1.045 53.756 54.840 -0.065 0.000 0.842 177 L CB 0.180 42.206 42.059 -0.054 0.000 1.224 177 L HN 0.620 nan 8.230 nan 0.000 0.430 178 N N 4.377 123.057 118.700 -0.033 0.000 2.475 178 N HA 0.168 4.906 4.740 -0.002 0.000 0.267 178 N C -2.377 173.098 175.510 -0.059 0.000 1.169 178 N CA -1.459 51.580 53.050 -0.019 0.000 0.947 178 N CB 0.559 39.065 38.487 0.033 0.000 1.061 178 N HN 0.214 nan 8.380 nan 0.000 0.466 179 P HA 0.105 nan 4.420 nan 0.000 0.269 179 P C 0.011 177.316 177.300 0.009 0.000 1.263 179 P CA 0.333 63.360 63.100 -0.122 0.000 0.813 179 P CB 0.322 31.904 31.700 -0.196 0.000 0.868 180 M N 3.058 122.686 119.600 0.046 0.000 2.274 180 M HA 0.128 4.607 4.480 -0.002 0.000 0.344 180 M C 1.375 177.723 176.300 0.081 0.000 1.161 180 M CA -0.448 54.909 55.300 0.096 0.000 1.126 180 M CB 0.516 33.198 32.600 0.137 0.000 1.522 180 M HN 0.351 nan 8.290 nan 0.000 0.461 181 Y N 2.280 122.546 120.300 -0.057 0.000 2.014 181 Y HA -0.178 4.371 4.550 -0.002 0.000 0.270 181 Y C 0.023 175.787 175.900 -0.226 0.000 1.145 181 Y CA 1.883 59.839 58.100 -0.241 0.000 1.106 181 Y CB -0.092 38.090 38.460 -0.465 0.000 0.968 181 Y HN 0.590 nan 8.280 nan 0.000 0.484 182 W N 1.983 123.391 121.300 0.179 0.000 2.368 182 W HA 0.225 4.884 4.660 -0.002 0.000 0.316 182 W C -1.557 174.977 176.519 0.024 0.000 1.375 182 W CA -1.916 55.474 57.345 0.075 0.000 1.261 182 W CB -0.034 29.514 29.460 0.148 0.000 1.298 182 W HN 0.080 nan 8.180 nan 0.000 0.539 183 P HA -0.214 nan 4.420 nan 0.000 0.218 183 P C 1.070 178.449 177.300 0.131 0.000 1.148 183 P CA 1.603 64.771 63.100 0.113 0.000 0.822 183 P CB 0.127 31.865 31.700 0.063 0.000 0.784 184 A N -0.250 122.669 122.820 0.165 0.000 2.478 184 A HA 0.046 4.365 4.320 -0.002 0.000 0.239 184 A C 1.224 178.882 177.584 0.124 0.000 1.480 184 A CA 0.513 52.619 52.037 0.115 0.000 1.308 184 A CB -1.163 17.887 19.000 0.084 0.000 0.899 184 A HN 0.118 nan 8.150 nan 0.000 0.600 185 R N -1.627 118.958 120.500 0.142 0.000 2.425 185 R HA 0.084 4.422 4.340 -0.002 0.000 0.299 185 R C 1.060 177.425 176.300 0.108 0.000 0.830 185 R CA -0.122 56.060 56.100 0.138 0.000 1.052 185 R CB 0.227 30.655 30.300 0.214 0.000 1.747 185 R HN 0.484 nan 8.270 nan 0.000 0.472 186 R N 0.538 121.094 120.500 0.094 0.000 2.275 186 R HA 0.069 4.407 4.340 -0.002 0.000 0.199 186 R C 1.500 177.831 176.300 0.052 0.000 0.989 186 R CA 0.434 56.576 56.100 0.070 0.000 1.016 186 R CB 0.192 30.531 30.300 0.065 0.000 0.918 186 R HN 0.020 nan 8.270 nan 0.000 0.473 187 Q N 1.188 121.016 119.800 0.047 0.000 2.119 187 Q HA -0.144 4.194 4.340 -0.002 0.000 0.201 187 Q C 1.608 177.627 176.000 0.031 0.000 0.972 187 Q CA 1.473 57.295 55.803 0.032 0.000 0.847 187 Q CB 0.041 28.792 28.738 0.023 0.000 0.903 187 Q HN 0.472 nan 8.270 nan 0.000 0.433 188 E N -0.127 120.093 120.200 0.033 0.000 2.012 188 E HA -0.161 4.188 4.350 -0.002 0.000 0.197 188 E C 1.999 178.605 176.600 0.010 0.000 1.007 188 E CA 1.842 58.253 56.400 0.019 0.000 0.816 188 E CB -0.172 29.550 29.700 0.036 0.000 0.762 188 E HN 0.307 nan 8.360 nan 0.000 0.451 189 T N 1.886 116.454 114.554 0.023 0.000 2.751 189 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 189 T C 1.779 176.498 174.700 0.031 0.000 1.045 189 T CA 1.258 63.366 62.100 0.012 0.000 1.142 189 T CB -0.336 68.546 68.868 0.024 0.000 0.851 189 T HN 0.040 nan 8.240 nan 0.000 0.474 190 L N 1.249 122.510 121.223 0.064 0.000 1.943 190 L HA -0.036 4.302 4.340 -0.002 0.000 0.215 190 L C 2.268 179.238 176.870 0.166 0.000 1.074 190 L CA 1.675 56.597 54.840 0.137 0.000 0.759 190 L CB -0.946 41.166 42.059 0.089 0.000 0.888 190 L HN 0.244 nan 8.230 nan 0.000 0.433 191 L N -0.923 120.357 121.223 0.096 0.000 2.064 191 L HA -0.334 4.004 4.340 -0.002 0.000 0.216 191 L C 2.351 179.185 176.870 -0.060 0.000 1.077 191 L CA 2.138 57.010 54.840 0.052 0.000 0.766 191 L CB -1.549 40.511 42.059 0.002 0.000 0.890 191 L HN 0.393 nan 8.230 nan 0.000 0.435 192 T N -1.548 112.910 114.554 -0.159 0.000 2.904 192 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 192 T C 1.915 176.282 174.700 -0.555 0.000 1.059 192 T CA 1.629 63.468 62.100 -0.435 0.000 1.137 192 T CB -0.173 68.421 68.868 -0.456 0.000 0.879 192 T HN 0.373 nan 8.240 nan 0.000 0.467 193 T N 1.975 116.401 114.554 -0.212 0.000 2.746 193 T HA -0.021 4.328 4.350 -0.002 0.000 0.267 193 T C 2.405 176.991 174.700 -0.189 0.000 1.039 193 T CA 1.114 63.158 62.100 -0.095 0.000 1.142 193 T CB -0.490 68.460 68.868 0.138 0.000 0.866 193 T HN 0.425 nan 8.240 nan 0.000 0.444 194 A N 1.154 123.890 122.820 -0.139 0.000 1.883 194 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 194 A C 2.271 179.820 177.584 -0.058 0.000 1.186 194 A CA 1.378 53.307 52.037 -0.180 0.000 0.624 194 A CB -0.841 18.223 19.000 0.106 0.000 0.822 194 A HN 0.514 nan 8.150 nan 0.000 0.444 195 I N -1.674 118.832 120.570 -0.106 0.000 2.127 195 I HA -0.283 3.885 4.170 -0.002 0.000 0.241 195 I C 2.236 178.331 176.117 -0.036 0.000 1.075 195 I CA 1.414 62.679 61.300 -0.058 0.000 1.334 195 I CB -0.436 37.423 38.000 -0.236 0.000 1.040 195 I HN 0.394 nan 8.210 nan 0.000 0.405 196 Y N 0.727 120.809 120.300 -0.363 0.000 2.497 196 Y HA -0.176 4.373 4.550 -0.002 0.000 0.292 196 Y C 2.413 178.271 175.900 -0.070 0.000 1.137 196 Y CA 0.803 58.636 58.100 -0.445 0.000 1.285 196 Y CB -0.823 37.393 38.460 -0.407 0.000 0.991 196 Y HN 0.192 nan 8.280 nan 0.000 0.556 197 K N -0.938 119.402 120.400 -0.101 0.000 2.078 197 K HA -0.004 4.314 4.320 -0.002 0.000 0.203 197 K C 1.193 177.424 176.600 -0.615 0.000 1.043 197 K CA 0.984 56.998 56.287 -0.454 0.000 0.960 197 K CB -0.129 31.821 32.500 -0.917 0.000 0.761 197 K HN 0.125 nan 8.250 nan 0.000 0.448 198 F N -0.069 119.860 119.950 -0.034 0.000 2.622 198 F HA 0.135 4.661 4.527 -0.002 0.000 0.288 198 F C 1.245 177.117 175.800 0.121 0.000 1.120 198 F CA -0.192 57.812 58.000 0.006 0.000 1.423 198 F CB -0.302 38.657 39.000 -0.068 0.000 1.127 198 F HN 0.093 nan 8.300 nan 0.000 0.588 199 H N 2.990 122.206 119.070 0.243 0.000 2.871 199 H HA 0.014 4.569 4.556 -0.002 0.000 0.355 199 H C -1.793 173.660 175.328 0.209 0.000 1.092 199 H CA -1.052 55.145 56.048 0.249 0.000 1.420 199 H CB 1.397 31.371 29.762 0.354 0.000 1.400 199 H HN -0.077 nan 8.280 nan 0.000 0.604 200 P HA -0.123 nan 4.420 nan 0.000 0.216 200 P C 0.921 178.326 177.300 0.175 0.000 1.150 200 P CA 1.449 64.585 63.100 0.060 0.000 0.837 200 P CB 0.206 31.846 31.700 -0.100 0.000 0.786 201 E N -2.550 117.870 120.200 0.367 0.000 2.472 201 E HA -0.085 4.264 4.350 -0.002 0.000 0.200 201 E C 0.842 177.230 176.600 -0.354 0.000 1.046 201 E CA 0.740 57.090 56.400 -0.082 0.000 0.871 201 E CB -0.211 29.283 29.700 -0.344 0.000 0.806 201 E HN 0.354 nan 8.360 nan 0.000 0.533 202 F N -1.067 119.017 119.950 0.224 0.000 2.699 202 F HA 0.270 4.796 4.527 -0.002 0.000 0.295 202 F C 2.081 178.058 175.800 0.294 0.000 1.052 202 F CA 0.257 58.417 58.000 0.267 0.000 1.239 202 F CB -0.398 38.769 39.000 0.278 0.000 1.018 202 F HN -0.091 nan 8.300 nan 0.000 0.627 203 A N 0.978 124.000 122.820 0.337 0.000 1.884 203 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 203 A C 1.921 179.551 177.584 0.077 0.000 1.197 203 A CA 2.462 54.583 52.037 0.140 0.000 0.637 203 A CB -0.779 18.274 19.000 0.088 0.000 0.827 203 A HN 0.396 nan 8.150 nan 0.000 0.450 204 N N -0.144 118.608 118.700 0.087 0.000 2.405 204 N HA 0.188 4.926 4.740 -0.002 0.000 0.175 204 N C 0.816 176.356 175.510 0.050 0.000 1.051 204 N CA 0.753 53.827 53.050 0.040 0.000 0.899 204 N CB -0.446 38.057 38.487 0.026 0.000 1.000 204 N HN 0.500 nan 8.380 nan 0.000 0.451 205 A N 1.282 124.178 122.820 0.125 0.000 2.448 205 A HA 0.087 4.406 4.320 -0.002 0.000 0.239 205 A C 0.404 178.089 177.584 0.168 0.000 1.080 205 A CA 0.039 52.173 52.037 0.162 0.000 0.779 205 A CB 0.423 19.549 19.000 0.211 0.000 1.026 205 A HN -0.011 nan 8.150 nan 0.000 0.499 206 E N 0.526 120.819 120.200 0.156 0.000 2.167 206 E HA 0.559 4.908 4.350 -0.002 0.000 0.284 206 E C -1.078 175.670 176.600 0.248 0.000 1.016 206 E CA 0.290 56.741 56.400 0.084 0.000 0.817 206 E CB 0.685 30.421 29.700 0.061 0.000 1.080 206 E HN 0.502 nan 8.360 nan 0.000 0.397 207 F N -0.116 119.838 119.950 0.007 0.000 2.769 207 F HA 0.457 4.982 4.527 -0.002 0.000 0.313 207 F C -0.690 175.002 175.800 -0.179 0.000 1.146 207 F CA -1.170 56.817 58.000 -0.021 0.000 0.934 207 F CB 0.899 39.981 39.000 0.137 0.000 1.283 207 F HN 0.149 nan 8.300 nan 0.000 0.443 208 E N 0.904 120.987 120.200 -0.196 0.000 2.254 208 E HA 0.704 5.053 4.350 -0.002 0.000 0.258 208 E C -1.126 175.123 176.600 -0.585 0.000 1.033 208 E CA -0.984 55.098 56.400 -0.530 0.000 0.893 208 E CB 1.712 30.866 29.700 -0.909 0.000 1.204 208 E HN 0.668 nan 8.360 nan 0.000 0.425 209 I N 2.839 123.144 120.570 -0.441 0.000 2.697 209 I HA 0.125 4.294 4.170 -0.002 0.000 0.279 209 I C 0.061 176.128 176.117 -0.085 0.000 1.171 209 I CA -0.401 60.728 61.300 -0.284 0.000 1.135 209 I CB 0.261 38.178 38.000 -0.139 0.000 1.445 209 I HN 0.752 nan 8.210 nan 0.000 0.541 210 W N 3.106 124.416 121.300 0.018 0.000 2.290 210 W HA -0.251 4.408 4.660 -0.001 0.000 0.311 210 W C 0.796 177.395 176.519 0.134 0.000 1.238 210 W CA 0.786 58.162 57.345 0.052 0.000 1.255 210 W CB -0.105 29.369 29.460 0.022 0.000 1.145 210 W HN 0.439 nan 8.180 nan 0.000 0.506 211 Y N -1.111 119.284 120.300 0.158 0.000 2.662 211 Y HA 0.487 5.036 4.550 -0.002 0.000 0.334 211 Y C 0.048 175.953 175.900 0.010 0.000 1.185 211 Y CA -0.860 57.285 58.100 0.075 0.000 1.074 211 Y CB 0.898 39.389 38.460 0.052 0.000 1.330 211 Y HN 0.068 nan 8.280 nan 0.000 0.458 212 G N 3.482 111.846 108.800 -0.727 0.000 2.674 212 G HA2 0.363 4.322 3.960 -0.002 0.000 0.686 212 G HA3 0.363 4.322 3.960 -0.002 0.000 0.686 212 G C -2.053 172.728 174.900 -0.199 0.000 1.195 212 G CA -0.334 44.426 45.100 -0.567 0.000 0.776 212 G HN 1.069 nan 8.290 nan 0.000 0.654 213 D N 1.830 122.196 120.400 -0.057 0.000 2.633 213 D HA 0.364 5.003 4.640 -0.002 0.000 0.198 213 D C -2.210 174.189 176.300 0.165 0.000 1.273 213 D CA -0.972 53.080 54.000 0.086 0.000 0.830 213 D CB 1.901 42.748 40.800 0.079 0.000 1.771 213 D HN 0.079 nan 8.370 nan 0.000 0.547 214 P HA 0.081 nan 4.420 nan 0.000 0.233 214 P C 0.402 177.718 177.300 0.027 0.000 1.167 214 P CA 0.530 63.685 63.100 0.092 0.000 0.770 214 P CB 0.442 32.214 31.700 0.120 0.000 0.837 215 D N -1.111 119.299 120.400 0.016 0.000 2.348 215 D HA 0.008 4.646 4.640 -0.002 0.000 0.211 215 D C 0.780 177.040 176.300 -0.066 0.000 0.998 215 D CA 0.637 54.611 54.000 -0.042 0.000 0.873 215 D CB 0.188 40.970 40.800 -0.031 0.000 0.925 215 D HN 0.234 nan 8.370 nan 0.000 0.524 216 K N 0.968 121.313 120.400 -0.091 0.000 2.123 216 K HA 0.189 4.508 4.320 -0.002 0.000 0.248 216 K C -0.972 175.456 176.600 -0.286 0.000 0.969 216 K CA -0.644 55.503 56.287 -0.233 0.000 0.882 216 K CB 1.636 33.903 32.500 -0.387 0.000 1.080 216 K HN -0.294 nan 8.250 nan 0.000 0.441 217 D N 0.959 121.186 120.400 -0.290 0.000 2.233 217 D HA 0.128 4.766 4.640 -0.002 0.000 0.240 217 D C -0.029 176.084 176.300 -0.312 0.000 1.074 217 D CA -0.203 53.683 54.000 -0.190 0.000 0.838 217 D CB 0.776 41.514 40.800 -0.102 0.000 1.124 217 D HN 0.572 nan 8.370 nan 0.000 0.475 218 H N 3.246 122.297 119.070 -0.031 0.000 2.517 218 H HA 0.212 4.767 4.556 -0.002 0.000 0.282 218 H C 1.536 176.860 175.328 -0.007 0.000 1.023 218 H CA 0.361 56.401 56.048 -0.013 0.000 1.169 218 H CB 0.420 30.178 29.762 -0.006 0.000 1.454 218 H HN 0.706 nan 8.280 nan 0.000 0.556 219 G N 1.308 110.122 108.800 0.024 0.000 2.665 219 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.326 219 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.326 219 G C 1.232 176.130 174.900 -0.004 0.000 1.231 219 G CA 0.947 46.046 45.100 -0.002 0.000 0.992 219 G HN 0.420 nan 8.290 nan 0.000 0.549 220 S N 0.647 116.348 115.700 0.001 0.000 2.575 220 S HA 0.406 4.875 4.470 -0.002 0.000 0.215 220 S C 0.887 175.497 174.600 0.017 0.000 0.966 220 S CA 0.737 58.929 58.200 -0.014 0.000 0.911 220 S CB 0.373 63.561 63.200 -0.020 0.000 0.780 220 S HN 0.621 nan 8.310 nan 0.000 0.514 221 S N 3.431 119.172 115.700 0.069 0.000 2.405 221 S HA 0.361 4.830 4.470 -0.002 0.000 0.291 221 S C 0.395 175.059 174.600 0.107 0.000 1.137 221 S CA -0.478 57.783 58.200 0.102 0.000 1.061 221 S CB 0.395 63.720 63.200 0.209 0.000 1.001 221 S HN 0.574 nan 8.310 nan 0.000 0.507 222 T N 1.622 116.219 114.554 0.071 0.000 2.916 222 T HA 0.789 5.138 4.350 -0.002 0.000 0.292 222 T C -0.698 174.042 174.700 0.066 0.000 1.055 222 T CA -0.902 61.242 62.100 0.074 0.000 1.009 222 T CB 1.228 70.155 68.868 0.097 0.000 1.118 222 T HN 0.414 nan 8.240 nan 0.000 0.497 223 L N 0.636 121.902 121.223 0.072 0.000 2.493 223 L HA 0.566 4.905 4.340 -0.002 0.000 0.265 223 L C -1.236 175.670 176.870 0.060 0.000 0.954 223 L CA -0.564 54.310 54.840 0.056 0.000 0.844 223 L CB 2.401 44.510 42.059 0.084 0.000 1.302 223 L HN 0.915 nan 8.230 nan 0.000 0.405 224 E N 1.270 121.498 120.200 0.048 0.000 2.234 224 E HA 0.366 4.714 4.350 -0.002 0.000 0.266 224 E C 0.707 177.344 176.600 0.062 0.000 0.877 224 E CA -0.144 56.291 56.400 0.059 0.000 0.758 224 E CB 2.036 31.766 29.700 0.050 0.000 1.170 224 E HN 0.775 nan 8.360 nan 0.000 0.415 225 G N 2.933 111.778 108.800 0.075 0.000 2.469 225 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.220 225 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.220 225 G C 1.156 176.124 174.900 0.114 0.000 1.136 225 G CA 0.767 45.919 45.100 0.085 0.000 0.759 225 G HN 0.654 nan 8.290 nan 0.000 0.562 226 G N -0.220 108.650 108.800 0.117 0.000 2.625 226 G HA2 -0.027 3.931 3.960 -0.002 0.000 0.214 226 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.214 226 G C 1.238 176.221 174.900 0.139 0.000 1.132 226 G CA 0.894 46.089 45.100 0.159 0.000 0.782 226 G HN 0.329 nan 8.290 nan 0.000 0.538 227 D N -0.464 119.995 120.400 0.097 0.000 2.346 227 D HA 0.080 4.718 4.640 -0.002 0.000 0.206 227 D C 0.727 177.082 176.300 0.091 0.000 1.001 227 D CA 0.256 54.300 54.000 0.072 0.000 0.871 227 D CB 0.797 41.615 40.800 0.030 0.000 0.943 227 D HN 0.101 nan 8.370 nan 0.000 0.518 228 V N 1.708 121.686 119.914 0.107 0.000 2.398 228 V HA 0.448 4.567 4.120 -0.002 0.000 0.286 228 V C 0.064 176.240 176.094 0.138 0.000 1.026 228 V CA -0.292 62.066 62.300 0.097 0.000 0.868 228 V CB 1.784 33.643 31.823 0.060 0.000 0.982 228 V HN -0.071 nan 8.190 nan 0.000 0.443 229 M N 6.211 125.891 119.600 0.133 0.000 2.122 229 M HA 0.346 4.825 4.480 -0.002 0.000 0.269 229 M C -2.927 173.406 176.300 0.056 0.000 0.954 229 M CA -1.405 53.985 55.300 0.149 0.000 0.998 229 M CB 2.865 35.633 32.600 0.281 0.000 1.755 229 M HN 0.258 nan 8.290 nan 0.000 0.459 230 P HA 0.082 nan 4.420 nan 0.000 0.264 230 P C 0.678 177.931 177.300 -0.078 0.000 1.537 230 P CA 0.402 63.370 63.100 -0.219 0.000 1.189 230 P CB -0.406 30.973 31.700 -0.534 0.000 1.687 231 I N -0.547 120.035 120.570 0.020 0.000 3.428 231 I HA 0.270 4.438 4.170 -0.002 0.000 0.286 231 I C 1.018 177.143 176.117 0.014 0.000 1.287 231 I CA 0.361 61.613 61.300 -0.080 0.000 1.396 231 I CB -0.067 37.863 38.000 -0.117 0.000 1.062 231 I HN 0.303 nan 8.210 nan 0.000 0.471 232 G N 2.412 111.346 108.800 0.222 0.000 2.198 232 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.057 232 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.057 232 G C -0.927 174.080 174.900 0.178 0.000 0.803 232 G CA -0.146 45.082 45.100 0.214 0.000 1.140 232 G HN 0.433 nan 8.290 nan 0.000 0.405 233 N N 2.085 120.828 118.700 0.070 0.000 2.498 233 N HA 0.329 5.068 4.740 -0.002 0.000 0.277 233 N C 1.201 176.691 175.510 -0.034 0.000 1.208 233 N CA 0.702 53.747 53.050 -0.008 0.000 1.029 233 N CB 0.656 39.140 38.487 -0.005 0.000 1.403 233 N HN 1.918 nan 8.380 nan 0.000 0.500 234 G N 0.952 109.645 108.800 -0.178 0.000 2.200 234 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.268 234 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.268 234 G C 0.074 175.007 174.900 0.054 0.000 0.986 234 G CA 0.489 45.488 45.100 -0.168 0.000 0.677 234 G HN 0.503 nan 8.290 nan 0.000 0.532 235 V N 0.024 120.031 119.914 0.154 0.000 2.539 235 V HA 0.670 4.788 4.120 -0.002 0.000 0.292 235 V C 0.369 176.612 176.094 0.247 0.000 1.045 235 V CA -0.686 61.724 62.300 0.183 0.000 0.945 235 V CB 1.977 33.880 31.823 0.133 0.000 0.993 235 V HN 0.269 nan 8.190 nan 0.000 0.464 236 V N 5.626 125.647 119.914 0.178 0.000 2.577 236 V HA 0.478 4.597 4.120 -0.002 0.000 0.303 236 V C -0.385 175.779 176.094 0.117 0.000 1.042 236 V CA -0.538 61.837 62.300 0.125 0.000 0.872 236 V CB 1.780 33.638 31.823 0.058 0.000 0.998 236 V HN 0.636 nan 8.190 nan 0.000 0.423 237 L N 5.543 126.851 121.223 0.141 0.000 2.325 237 L HA 0.682 5.021 4.340 -0.002 0.000 0.279 237 L C -0.648 176.298 176.870 0.127 0.000 1.054 237 L CA -0.441 54.503 54.840 0.174 0.000 0.804 237 L CB 1.447 43.666 42.059 0.266 0.000 1.200 237 L HN 0.471 nan 8.230 nan 0.000 0.436 238 I N 1.373 122.002 120.570 0.098 0.000 2.610 238 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 238 I C 0.253 176.385 176.117 0.024 0.000 1.163 238 I CA -0.514 60.815 61.300 0.049 0.000 1.044 238 I CB 2.054 40.057 38.000 0.005 0.000 1.251 238 I HN 0.636 nan 8.210 nan 0.000 0.424 239 G N 5.344 114.146 108.800 0.004 0.000 2.467 239 G HA2 0.483 4.442 3.960 -0.002 0.000 0.257 239 G HA3 0.483 4.442 3.960 -0.002 0.000 0.257 239 G C -0.476 174.402 174.900 -0.037 0.000 1.227 239 G CA -0.419 44.656 45.100 -0.041 0.000 0.835 239 G HN 0.660 nan 8.290 nan 0.000 0.556 240 M N 3.972 123.545 119.600 -0.046 0.000 2.325 240 M HA 0.405 4.883 4.480 -0.002 0.000 0.305 240 M C 0.610 176.880 176.300 -0.051 0.000 1.047 240 M CA -0.471 54.802 55.300 -0.045 0.000 0.981 240 M CB 0.417 32.993 32.600 -0.041 0.000 1.307 240 M HN 0.625 nan 8.290 nan 0.000 0.418 241 G N 1.689 110.453 108.800 -0.059 0.000 3.387 241 G HA2 0.126 4.085 3.960 -0.002 0.000 0.195 241 G HA3 0.126 4.085 3.960 -0.002 0.000 0.195 241 G C 0.398 175.248 174.900 -0.084 0.000 1.853 241 G CA 0.225 45.283 45.100 -0.070 0.000 0.879 241 G HN 0.694 nan 8.290 nan 0.000 0.651 242 E N -0.845 119.275 120.200 -0.133 0.000 2.514 242 E HA 0.191 4.540 4.350 -0.002 0.000 0.215 242 E C 1.996 178.407 176.600 -0.315 0.000 0.946 242 E CA -0.249 56.032 56.400 -0.198 0.000 1.038 242 E CB 0.483 30.043 29.700 -0.234 0.000 1.069 242 E HN 0.340 nan 8.360 nan 0.000 0.503 243 R N 0.003 120.357 120.500 -0.243 0.000 2.225 243 R HA 0.264 4.603 4.340 -0.002 0.000 0.194 243 R C 0.150 176.436 176.300 -0.024 0.000 0.957 243 R CA 0.184 56.167 56.100 -0.194 0.000 1.042 243 R CB 0.795 30.982 30.300 -0.188 0.000 1.004 243 R HN -0.127 nan 8.270 nan 0.000 0.509 244 S N 1.471 117.149 115.700 -0.036 0.000 2.461 244 S HA 0.183 4.651 4.470 -0.002 0.000 0.322 244 S C -0.193 174.389 174.600 -0.029 0.000 1.063 244 S CA -0.605 57.584 58.200 -0.018 0.000 1.120 244 S CB 1.512 64.697 63.200 -0.025 0.000 0.968 244 S HN 0.243 nan 8.310 nan 0.000 0.467 245 S N 2.953 118.643 115.700 -0.017 0.000 2.632 245 S HA 0.328 4.797 4.470 -0.002 0.000 0.271 245 S C 1.280 175.840 174.600 -0.067 0.000 1.260 245 S CA -0.886 57.295 58.200 -0.032 0.000 1.010 245 S CB 0.842 64.037 63.200 -0.008 0.000 0.965 245 S HN 0.814 nan 8.310 nan 0.000 0.534 246 R N 0.787 121.238 120.500 -0.082 0.000 2.115 246 R HA -0.077 4.262 4.340 -0.002 0.000 0.226 246 R C 1.585 177.815 176.300 -0.116 0.000 1.100 246 R CA 1.254 57.285 56.100 -0.115 0.000 0.980 246 R CB -0.715 29.506 30.300 -0.132 0.000 0.875 246 R HN 0.652 nan 8.270 nan 0.000 0.445 247 Q N 0.944 120.695 119.800 -0.082 0.000 2.234 247 Q HA -0.038 4.300 4.340 -0.002 0.000 0.206 247 Q C 2.031 177.984 176.000 -0.080 0.000 0.980 247 Q CA 2.116 57.879 55.803 -0.067 0.000 0.869 247 Q CB -0.067 28.657 28.738 -0.023 0.000 0.912 247 Q HN 0.579 nan 8.270 nan 0.000 0.436 248 A N -0.202 122.559 122.820 -0.099 0.000 1.924 248 A HA 0.031 4.349 4.320 -0.002 0.000 0.211 248 A C 1.969 179.335 177.584 -0.363 0.000 1.198 248 A CA 0.403 52.314 52.037 -0.210 0.000 0.657 248 A CB -0.298 18.651 19.000 -0.086 0.000 0.852 248 A HN 0.288 nan 8.150 nan 0.000 0.454 249 I N 0.274 120.706 120.570 -0.230 0.000 2.335 249 I HA -0.217 3.952 4.170 -0.002 0.000 0.251 249 I C 2.550 178.523 176.117 -0.240 0.000 1.129 249 I CA 1.170 62.337 61.300 -0.220 0.000 1.402 249 I CB -0.308 37.607 38.000 -0.141 0.000 1.069 249 I HN 0.405 nan 8.210 nan 0.000 0.424 250 G N -0.289 108.379 108.800 -0.220 0.000 2.403 250 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 250 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 250 G C 1.568 176.337 174.900 -0.218 0.000 1.154 250 G CA 0.224 45.201 45.100 -0.205 0.000 0.784 250 G HN 0.394 nan 8.290 nan 0.000 0.538 251 Q N -0.299 119.343 119.800 -0.264 0.000 2.245 251 Q HA 0.072 4.411 4.340 -0.002 0.000 0.201 251 Q C 2.689 178.509 176.000 -0.301 0.000 0.955 251 Q CA 0.503 56.175 55.803 -0.219 0.000 0.870 251 Q CB 0.133 28.800 28.738 -0.118 0.000 0.945 251 Q HN 0.389 nan 8.270 nan 0.000 0.461 252 V N 0.665 120.290 119.914 -0.482 0.000 2.407 252 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 252 V C 2.223 178.101 176.094 -0.361 0.000 1.041 252 V CA 1.680 63.746 62.300 -0.389 0.000 1.040 252 V CB -0.750 30.835 31.823 -0.397 0.000 0.671 252 V HN 0.355 nan 8.190 nan 0.000 0.455 253 A N -0.433 122.142 122.820 -0.409 0.000 1.877 253 A HA -0.328 3.991 4.320 -0.002 0.000 0.216 253 A C 2.253 179.392 177.584 -0.740 0.000 1.186 253 A CA 2.291 53.935 52.037 -0.655 0.000 0.620 253 A CB -0.572 18.163 19.000 -0.441 0.000 0.822 253 A HN 0.604 nan 8.150 nan 0.000 0.443 254 Q N -0.440 119.195 119.800 -0.276 0.000 2.050 254 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 254 Q C 2.295 178.275 176.000 -0.034 0.000 0.980 254 Q CA 2.053 57.839 55.803 -0.028 0.000 0.840 254 Q CB -0.258 28.499 28.738 0.031 0.000 0.898 254 Q HN 0.628 nan 8.270 nan 0.000 0.424 255 S N -0.233 115.421 115.700 -0.076 0.000 2.368 255 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 255 S C 1.941 176.465 174.600 -0.126 0.000 1.030 255 S CA 0.962 59.160 58.200 -0.004 0.000 0.999 255 S CB -0.279 62.976 63.200 0.092 0.000 0.844 255 S HN 0.476 nan 8.310 nan 0.000 0.459 256 L N -0.079 120.930 121.223 -0.357 0.000 2.017 256 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 256 L C 2.424 179.135 176.870 -0.266 0.000 1.073 256 L CA 1.369 55.873 54.840 -0.561 0.000 0.745 256 L CB -0.683 40.970 42.059 -0.676 0.000 0.894 256 L HN 0.302 nan 8.230 nan 0.000 0.432 257 F N 0.284 120.153 119.950 -0.136 0.000 2.051 257 F HA -0.196 4.330 4.527 -0.002 0.000 0.296 257 F C 2.717 178.486 175.800 -0.052 0.000 1.122 257 F CA 0.893 58.845 58.000 -0.079 0.000 1.201 257 F CB -1.511 37.467 39.000 -0.037 0.000 0.978 257 F HN 0.016 nan 8.300 nan 0.000 0.472 258 A N -0.558 122.369 122.820 0.178 0.000 1.971 258 A HA -0.293 4.025 4.320 -0.002 0.000 0.222 258 A C 2.030 179.671 177.584 0.094 0.000 1.182 258 A CA 2.280 54.388 52.037 0.118 0.000 0.649 258 A CB -0.797 18.268 19.000 0.109 0.000 0.818 258 A HN 0.273 nan 8.150 nan 0.000 0.458 259 K N -1.821 118.621 120.400 0.071 0.000 2.417 259 K HA 0.308 4.627 4.320 -0.002 0.000 0.196 259 K C 1.114 177.757 176.600 0.072 0.000 1.023 259 K CA 0.820 57.169 56.287 0.103 0.000 1.122 259 K CB -0.147 32.470 32.500 0.196 0.000 0.850 259 K HN 0.705 nan 8.250 nan 0.000 0.521 260 G N -0.020 108.804 108.800 0.040 0.000 2.245 260 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.264 260 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.264 260 G C 1.238 176.129 174.900 -0.014 0.000 0.985 260 G CA 0.628 45.747 45.100 0.031 0.000 0.625 260 G HN 0.411 nan 8.290 nan 0.000 0.536 261 A N -0.229 122.533 122.820 -0.095 0.000 1.997 261 A HA 0.441 4.760 4.320 -0.002 0.000 0.221 261 A C 1.594 179.078 177.584 -0.166 0.000 1.172 261 A CA 2.653 54.568 52.037 -0.203 0.000 0.645 261 A CB -0.307 18.164 19.000 -0.883 0.000 0.813 261 A HN 2.409 nan 8.150 nan 0.000 0.454 262 A N -2.278 120.481 122.820 -0.102 0.000 2.587 262 A HA 0.657 4.976 4.320 -0.002 0.000 0.293 262 A C 0.041 177.737 177.584 0.187 0.000 1.087 262 A CA -0.073 51.964 52.037 -0.001 0.000 0.692 262 A CB 0.677 19.677 19.000 -0.001 0.000 1.291 262 A HN 0.152 nan 8.150 nan 0.000 0.407 263 E N -0.350 119.946 120.200 0.161 0.000 2.372 263 E HA 0.183 4.532 4.350 -0.002 0.000 0.201 263 E C 0.482 177.197 176.600 0.192 0.000 0.938 263 E CA 0.273 56.749 56.400 0.127 0.000 0.944 263 E CB 0.683 30.395 29.700 0.020 0.000 0.937 263 E HN 0.519 nan 8.360 nan 0.000 0.495 264 R N 0.444 121.135 120.500 0.318 0.000 2.594 264 R HA 0.347 4.685 4.340 -0.002 0.000 0.265 264 R C -2.069 174.404 176.300 0.288 0.000 1.070 264 R CA -0.413 55.882 56.100 0.326 0.000 0.909 264 R CB 1.697 32.087 30.300 0.149 0.000 1.243 264 R HN -0.128 nan 8.270 nan 0.000 0.455 265 V N 5.581 125.671 119.914 0.294 0.000 2.448 265 V HA 0.462 4.581 4.120 -0.002 0.000 0.295 265 V C 0.049 176.239 176.094 0.160 0.000 1.025 265 V CA -0.648 61.737 62.300 0.142 0.000 0.859 265 V CB 1.742 33.569 31.823 0.006 0.000 0.988 265 V HN 0.648 nan 8.190 nan 0.000 0.431 266 I N 5.135 125.793 120.570 0.147 0.000 2.307 266 I HA 0.240 4.409 4.170 -0.002 0.000 0.287 266 I C -0.108 176.119 176.117 0.183 0.000 1.054 266 I CA -0.524 60.877 61.300 0.170 0.000 1.218 266 I CB 1.470 39.565 38.000 0.159 0.000 1.398 266 I HN 0.323 nan 8.210 nan 0.000 0.475 267 V N 6.299 126.330 119.914 0.195 0.000 2.450 267 V HA 0.090 4.209 4.120 -0.002 0.000 0.281 267 V C 0.977 177.195 176.094 0.207 0.000 1.019 267 V CA -0.347 62.059 62.300 0.177 0.000 1.062 267 V CB 0.798 32.721 31.823 0.167 0.000 0.979 267 V HN 0.807 nan 8.190 nan 0.000 0.477 268 A N 4.894 127.759 122.820 0.074 0.000 2.437 268 A HA 0.569 4.888 4.320 -0.002 0.000 0.303 268 A C 0.929 178.471 177.584 -0.071 0.000 1.324 268 A CA 0.076 52.034 52.037 -0.133 0.000 0.983 268 A CB -0.111 18.655 19.000 -0.390 0.000 1.142 268 A HN 1.035 nan 8.150 nan 0.000 0.541 269 G N 2.672 111.498 108.800 0.043 0.000 2.396 269 G HA2 0.459 4.417 3.960 -0.002 0.000 0.292 269 G HA3 0.459 4.417 3.960 -0.002 0.000 0.292 269 G C -0.169 174.713 174.900 -0.030 0.000 1.106 269 G CA -0.333 44.848 45.100 0.135 0.000 1.055 269 G HN 0.699 nan 8.290 nan 0.000 0.424 270 L N 4.577 125.771 121.223 -0.048 0.000 2.276 270 L HA 0.267 4.606 4.340 -0.002 0.000 0.286 270 L C -1.832 175.022 176.870 -0.027 0.000 1.061 270 L CA -1.812 52.987 54.840 -0.069 0.000 0.807 270 L CB 1.849 43.864 42.059 -0.075 0.000 1.177 270 L HN 0.330 nan 8.230 nan 0.000 0.429 271 P HA 0.032 nan 4.420 nan 0.000 0.269 271 P C 0.232 177.530 177.300 -0.003 0.000 1.209 271 P CA -0.478 62.620 63.100 -0.003 0.000 0.776 271 P CB 0.550 32.248 31.700 -0.003 0.000 0.876 272 K N 1.499 121.900 120.400 0.001 0.000 2.023 272 K HA -0.310 4.008 4.320 -0.002 0.000 0.227 272 K C 1.694 178.294 176.600 -0.001 0.000 1.054 272 K CA 2.701 58.987 56.287 -0.001 0.000 0.977 272 K CB -1.711 30.792 32.500 0.004 0.000 0.733 272 K HN 0.466 nan 8.250 nan 0.000 0.451 273 S N 1.105 116.809 115.700 0.007 0.000 2.365 273 S HA -0.143 4.326 4.470 -0.002 0.000 0.225 273 S C 2.088 176.695 174.600 0.012 0.000 1.039 273 S CA 1.073 59.280 58.200 0.011 0.000 1.033 273 S CB -0.412 62.801 63.200 0.021 0.000 0.887 273 S HN 0.293 nan 8.310 nan 0.000 0.447 274 R N 2.735 123.245 120.500 0.016 0.000 2.092 274 R HA 0.247 4.586 4.340 -0.002 0.000 0.231 274 R C 1.676 177.970 176.300 -0.010 0.000 1.119 274 R CA 0.909 57.020 56.100 0.018 0.000 0.970 274 R CB -1.858 28.460 30.300 0.029 0.000 0.864 274 R HN 0.564 nan 8.270 nan 0.000 0.440 275 A N 1.338 124.145 122.820 -0.023 0.000 3.288 275 A HA 0.270 4.588 4.320 -0.002 0.000 0.278 275 A C 0.879 178.426 177.584 -0.062 0.000 2.092 275 A CA 1.044 53.054 52.037 -0.045 0.000 1.493 275 A CB -0.770 18.205 19.000 -0.042 0.000 0.876 275 A HN 0.408 nan 8.150 nan 0.000 0.587 276 A N 0.822 123.606 122.820 -0.060 0.000 2.577 276 A HA 0.365 4.684 4.320 -0.002 0.000 0.195 276 A C 0.244 177.793 177.584 -0.058 0.000 1.407 276 A CA -0.135 51.861 52.037 -0.069 0.000 1.056 276 A CB -0.202 18.771 19.000 -0.045 0.000 1.165 276 A HN 0.545 nan 8.150 nan 0.000 0.472 277 M N 1.034 120.605 119.600 -0.049 0.000 2.336 277 M HA 0.682 5.160 4.480 -0.002 0.000 0.342 277 M C 0.248 176.524 176.300 -0.040 0.000 1.128 277 M CA -0.419 54.855 55.300 -0.044 0.000 1.016 277 M CB 1.807 34.388 32.600 -0.033 0.000 1.665 277 M HN 0.296 nan 8.290 nan 0.000 0.445 278 A N 1.949 124.751 122.820 -0.031 0.000 2.386 278 A HA 0.310 4.629 4.320 -0.002 0.000 0.248 278 A C 0.861 178.449 177.584 0.006 0.000 1.082 278 A CA -0.536 51.495 52.037 -0.010 0.000 0.789 278 A CB 0.324 19.331 19.000 0.011 0.000 1.025 278 A HN 1.005 nan 8.150 nan 0.000 0.490 279 L N 1.029 122.263 121.223 0.018 0.000 1.990 279 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 279 L C 2.088 179.026 176.870 0.114 0.000 1.072 279 L CA 2.903 57.765 54.840 0.036 0.000 0.755 279 L CB -0.658 41.423 42.059 0.036 0.000 0.889 279 L HN 0.886 nan 8.230 nan 0.000 0.432 280 D N -2.793 117.673 120.400 0.109 0.000 2.403 280 D HA -0.160 4.479 4.640 -0.002 0.000 0.227 280 D C 1.574 177.864 176.300 -0.017 0.000 0.995 280 D CA 1.259 55.276 54.000 0.029 0.000 0.928 280 D CB -0.487 40.316 40.800 0.004 0.000 0.887 280 D HN 0.355 nan 8.370 nan 0.000 0.529 281 T N -0.491 114.071 114.554 0.014 0.000 3.031 281 T HA 0.014 4.363 4.350 -0.002 0.000 0.254 281 T C 1.626 176.322 174.700 -0.006 0.000 1.060 281 T CA 1.034 63.122 62.100 -0.019 0.000 1.135 281 T CB 0.297 69.144 68.868 -0.035 0.000 0.896 281 T HN 0.276 nan 8.240 nan 0.000 0.472 282 V N -1.760 118.191 119.914 0.061 0.000 3.427 282 V HA 0.572 4.690 4.120 -0.002 0.000 0.305 282 V C -0.287 175.955 176.094 0.246 0.000 1.412 282 V CA -0.609 61.773 62.300 0.136 0.000 1.086 282 V CB -0.483 31.436 31.823 0.159 0.000 0.964 282 V HN 0.250 nan 8.190 nan 0.000 0.439 283 F N 0.351 120.284 119.950 -0.028 0.000 2.623 283 F HA 0.748 5.274 4.527 -0.003 0.000 0.323 283 F C -0.871 174.852 175.800 -0.128 0.000 1.158 283 F CA -0.157 57.816 58.000 -0.045 0.000 1.030 283 F CB 1.719 40.744 39.000 0.041 0.000 1.280 283 F HN -0.016 nan 8.300 nan 0.000 0.474 284 S N 4.458 119.720 115.700 -0.730 0.000 2.550 284 S HA 0.622 5.090 4.470 -0.002 0.000 0.270 284 S C -1.349 172.763 174.600 -0.813 0.000 1.145 284 S CA -0.623 57.189 58.200 -0.645 0.000 0.852 284 S CB 1.534 64.513 63.200 -0.369 0.000 1.119 284 S HN 0.436 nan 8.310 nan 0.000 0.465 285 F N 0.405 120.101 119.950 -0.423 0.000 2.382 285 F HA 0.375 4.900 4.527 -0.003 0.000 0.331 285 F C 1.180 176.881 175.800 -0.165 0.000 1.121 285 F CA -0.161 57.677 58.000 -0.271 0.000 1.183 285 F CB 0.802 39.717 39.000 -0.142 0.000 1.207 285 F HN 0.649 nan 8.300 nan 0.000 0.555 286 C N -0.358 118.960 119.300 0.030 0.000 3.685 286 C HA 0.283 4.741 4.460 -0.002 0.000 0.513 286 C C -0.191 174.827 174.990 0.047 0.000 1.448 286 C CA 0.036 59.061 59.018 0.011 0.000 2.275 286 C CB 0.037 27.746 27.740 -0.052 0.000 3.373 286 C HN 0.845 nan 8.230 nan 0.000 0.627 287 D N -1.037 119.413 120.400 0.083 0.000 2.692 287 D HA 0.272 4.910 4.640 -0.002 0.000 0.303 287 D C 0.495 176.867 176.300 0.120 0.000 1.278 287 D CA -0.630 53.415 54.000 0.075 0.000 0.852 287 D CB 0.875 41.695 40.800 0.034 0.000 1.375 287 D HN -0.166 nan 8.370 nan 0.000 0.453 288 R N -0.116 120.428 120.500 0.073 0.000 2.153 288 R HA -0.155 4.184 4.340 -0.002 0.000 0.252 288 R C 0.250 176.621 176.300 0.117 0.000 1.158 288 R CA 2.083 58.225 56.100 0.070 0.000 0.975 288 R CB -0.145 30.178 30.300 0.039 0.000 0.871 288 R HN 0.410 nan 8.270 nan 0.000 0.450 289 D N -1.407 119.054 120.400 0.101 0.000 2.760 289 D HA 0.050 4.689 4.640 -0.002 0.000 0.314 289 D C -0.528 175.798 176.300 0.043 0.000 1.464 289 D CA -0.156 53.898 54.000 0.089 0.000 0.797 289 D CB 0.061 40.891 40.800 0.050 0.000 1.149 289 D HN -0.056 nan 8.370 nan 0.000 0.455 290 L N 1.659 122.904 121.223 0.037 0.000 2.441 290 L HA 0.564 4.903 4.340 -0.002 0.000 0.270 290 L C -1.124 175.651 176.870 -0.158 0.000 0.973 290 L CA -0.742 54.070 54.840 -0.047 0.000 0.842 290 L CB 1.529 43.572 42.059 -0.027 0.000 1.239 290 L HN 0.042 nan 8.230 nan 0.000 0.406 291 V N 1.626 121.378 119.914 -0.270 0.000 3.001 291 V HA 0.847 4.966 4.120 -0.002 0.000 0.314 291 V C -0.055 175.843 176.094 -0.328 0.000 1.099 291 V CA -0.491 61.514 62.300 -0.490 0.000 0.989 291 V CB 1.953 33.254 31.823 -0.870 0.000 1.040 291 V HN 0.818 nan 8.190 nan 0.000 0.434 292 T N 0.596 114.938 114.554 -0.352 0.000 2.895 292 T HA 0.871 5.220 4.350 -0.002 0.000 0.283 292 T C -0.269 174.349 174.700 -0.137 0.000 1.014 292 T CA -0.222 61.760 62.100 -0.197 0.000 1.037 292 T CB 1.377 70.147 68.868 -0.165 0.000 1.006 292 T HN 2.138 nan 8.240 nan 0.000 0.468 293 V N -0.709 119.202 119.914 -0.005 0.000 3.120 293 V HA 0.740 4.859 4.120 -0.002 0.000 0.303 293 V C -1.484 174.728 176.094 0.197 0.000 1.238 293 V CA -1.423 60.954 62.300 0.129 0.000 1.008 293 V CB 1.860 33.791 31.823 0.180 0.000 1.064 293 V HN 0.853 nan 8.190 nan 0.000 0.434 294 F N 5.613 125.596 119.950 0.056 0.000 2.334 294 F HA 0.629 5.155 4.527 -0.002 0.000 0.365 294 F C -1.689 174.146 175.800 0.059 0.000 1.124 294 F CA -2.327 55.704 58.000 0.052 0.000 1.166 294 F CB 1.378 40.418 39.000 0.066 0.000 1.355 294 F HN 0.426 nan 8.300 nan 0.000 0.532 295 P HA -0.296 nan 4.420 nan 0.000 0.221 295 P C 1.299 178.481 177.300 -0.197 0.000 1.160 295 P CA 2.189 65.202 63.100 -0.146 0.000 0.933 295 P CB 0.321 31.927 31.700 -0.157 0.000 0.793 296 E N -1.022 118.939 120.200 -0.399 0.000 2.065 296 E HA -0.170 4.178 4.350 -0.002 0.000 0.201 296 E C 1.996 178.525 176.600 -0.119 0.000 1.016 296 E CA 1.427 57.659 56.400 -0.280 0.000 0.818 296 E CB -1.256 28.207 29.700 -0.394 0.000 0.749 296 E HN 0.050 nan 8.360 nan 0.000 0.453 297 V N -0.236 119.651 119.914 -0.044 0.000 2.283 297 V HA -0.177 3.942 4.120 -0.002 0.000 0.243 297 V C 2.219 178.328 176.094 0.026 0.000 1.039 297 V CA 1.289 63.637 62.300 0.081 0.000 1.016 297 V CB -0.387 31.581 31.823 0.243 0.000 0.650 297 V HN 0.131 nan 8.190 nan 0.000 0.449 298 V N 1.327 121.272 119.914 0.052 0.000 2.594 298 V HA -0.257 3.861 4.120 -0.002 0.000 0.253 298 V C 2.437 178.554 176.094 0.037 0.000 1.069 298 V CA 2.302 64.632 62.300 0.049 0.000 1.082 298 V CB -0.845 31.074 31.823 0.159 0.000 0.680 298 V HN 0.791 nan 8.190 nan 0.000 0.469 299 K N -0.286 120.121 120.400 0.011 0.000 2.365 299 K HA -0.033 4.286 4.320 -0.002 0.000 0.197 299 K C 1.484 178.079 176.600 -0.010 0.000 1.042 299 K CA 1.057 57.348 56.287 0.006 0.000 0.987 299 K CB -0.008 32.484 32.500 -0.012 0.000 0.779 299 K HN 0.310 nan 8.250 nan 0.000 0.484 300 E N 1.262 121.448 120.200 -0.023 0.000 2.474 300 E HA 0.082 4.431 4.350 -0.002 0.000 0.195 300 E C 0.526 177.094 176.600 -0.053 0.000 1.039 300 E CA -0.123 56.259 56.400 -0.031 0.000 0.881 300 E CB 0.243 29.930 29.700 -0.022 0.000 0.970 300 E HN 0.514 nan 8.360 nan 0.000 0.486 301 I N 0.749 121.267 120.570 -0.087 0.000 2.496 301 I HA 0.034 4.203 4.170 -0.002 0.000 0.285 301 I C -0.239 175.791 176.117 -0.145 0.000 1.080 301 I CA -0.407 60.798 61.300 -0.158 0.000 1.404 301 I CB 0.825 38.614 38.000 -0.351 0.000 1.403 301 I HN -0.356 nan 8.210 nan 0.000 0.539 302 V N 9.412 129.238 119.914 -0.146 0.000 2.372 302 V HA 0.302 4.421 4.120 -0.002 0.000 0.261 302 V C -1.875 173.941 176.094 -0.463 0.000 1.055 302 V CA -1.383 60.745 62.300 -0.287 0.000 0.930 302 V CB 0.191 31.852 31.823 -0.271 0.000 1.031 302 V HN 0.712 nan 8.190 nan 0.000 0.479 303 P HA 0.409 nan 4.420 nan 0.000 0.278 303 P C -1.184 175.814 177.300 -0.503 0.000 1.238 303 P CA -0.215 62.769 63.100 -0.194 0.000 0.794 303 P CB 0.835 32.562 31.700 0.045 0.000 0.955 304 F N -0.139 119.852 119.950 0.068 0.000 2.562 304 F HA 0.236 4.762 4.527 -0.002 0.000 0.319 304 F C 0.323 176.162 175.800 0.066 0.000 1.154 304 F CA -0.476 57.555 58.000 0.052 0.000 0.931 304 F CB 1.832 40.852 39.000 0.033 0.000 1.198 304 F HN 0.089 nan 8.300 nan 0.000 0.444 305 S N 3.679 119.511 115.700 0.221 0.000 2.475 305 S HA 0.541 5.010 4.470 -0.002 0.000 0.281 305 S C -0.931 173.777 174.600 0.179 0.000 1.198 305 S CA -0.430 57.872 58.200 0.170 0.000 1.063 305 S CB 1.129 64.394 63.200 0.109 0.000 0.972 305 S HN 0.464 nan 8.310 nan 0.000 0.486 306 L N 5.363 126.707 121.223 0.201 0.000 2.295 306 L HA 0.532 4.870 4.340 -0.002 0.000 0.281 306 L C -0.328 176.721 176.870 0.298 0.000 1.018 306 L CA -0.062 54.919 54.840 0.236 0.000 0.841 306 L CB 0.409 42.608 42.059 0.232 0.000 1.218 306 L HN 0.577 nan 8.230 nan 0.000 0.424 307 R N 5.413 125.955 120.500 0.069 0.000 2.873 307 R HA 0.655 4.994 4.340 -0.002 0.000 0.264 307 R C -2.518 173.411 176.300 -0.619 0.000 1.026 307 R CA -1.926 54.007 56.100 -0.278 0.000 1.002 307 R CB 1.330 31.523 30.300 -0.178 0.000 1.174 307 R HN 0.448 nan 8.270 nan 0.000 0.488 308 P HA 0.056 nan 4.420 nan 0.000 0.275 308 P C -1.200 175.908 177.300 -0.320 0.000 1.228 308 P CA 0.072 62.699 63.100 -0.788 0.000 0.786 308 P CB 0.876 32.083 31.700 -0.821 0.000 0.927 309 D N 2.906 123.205 120.400 -0.169 0.000 2.736 309 D HA 0.289 4.928 4.640 -0.002 0.000 0.243 309 D C -2.120 174.133 176.300 -0.079 0.000 1.304 309 D CA -2.308 51.626 54.000 -0.111 0.000 0.934 309 D CB 1.673 42.419 40.800 -0.090 0.000 1.382 309 D HN -0.042 nan 8.370 nan 0.000 0.571 310 P HA -0.084 nan 4.420 nan 0.000 0.215 310 P C 1.085 178.353 177.300 -0.053 0.000 1.157 310 P CA 1.033 64.104 63.100 -0.048 0.000 0.863 310 P CB 0.195 31.870 31.700 -0.041 0.000 0.787 311 S N -2.104 113.559 115.700 -0.062 0.000 2.660 311 S HA 0.050 4.518 4.470 -0.002 0.000 0.228 311 S C 0.955 175.493 174.600 -0.102 0.000 0.966 311 S CA -0.119 58.040 58.200 -0.068 0.000 0.940 311 S CB -0.963 62.200 63.200 -0.060 0.000 0.773 311 S HN -0.045 nan 8.310 nan 0.000 0.535 312 S N 1.911 117.534 115.700 -0.128 0.000 2.508 312 S HA 0.459 4.928 4.470 -0.002 0.000 0.284 312 S C -1.699 172.769 174.600 -0.220 0.000 1.192 312 S CA -1.663 56.398 58.200 -0.231 0.000 1.070 312 S CB 1.053 64.083 63.200 -0.284 0.000 1.004 312 S HN 0.044 nan 8.310 nan 0.000 0.493 313 P HA -0.099 nan 4.420 nan 0.000 0.215 313 P C 0.257 177.523 177.300 -0.057 0.000 1.153 313 P CA 1.301 64.311 63.100 -0.150 0.000 0.853 313 P CB -0.040 31.573 31.700 -0.144 0.000 0.788 314 Y N -3.427 116.884 120.300 0.020 0.000 2.532 314 Y HA 0.606 5.154 4.550 -0.002 0.000 0.283 314 Y C 1.380 177.307 175.900 0.044 0.000 1.181 314 Y CA -0.816 57.303 58.100 0.030 0.000 1.256 314 Y CB -1.053 37.424 38.460 0.028 0.000 1.112 314 Y HN 0.008 nan 8.280 nan 0.000 0.521 315 G N 0.434 109.297 108.800 0.105 0.000 2.168 315 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.263 315 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.263 315 G C -0.130 174.844 174.900 0.123 0.000 0.977 315 G CA 0.778 45.938 45.100 0.100 0.000 0.659 315 G HN 0.457 nan 8.290 nan 0.000 0.533 316 M N -0.671 119.055 119.600 0.210 0.000 2.631 316 M HA 0.476 4.954 4.480 -0.002 0.000 0.288 316 M C -0.520 175.879 176.300 0.164 0.000 1.260 316 M CA -0.915 54.518 55.300 0.221 0.000 0.842 316 M CB 2.355 35.205 32.600 0.416 0.000 1.743 316 M HN 0.109 nan 8.290 nan 0.000 0.461 317 N N 1.345 120.112 118.700 0.113 0.000 2.235 317 N HA 0.660 5.399 4.740 -0.002 0.000 0.293 317 N C -2.222 173.358 175.510 0.116 0.000 1.083 317 N CA -0.359 52.743 53.050 0.088 0.000 0.801 317 N CB 2.172 40.664 38.487 0.008 0.000 1.559 317 N HN 0.668 nan 8.380 nan 0.000 0.472 318 I N 1.660 122.304 120.570 0.123 0.000 2.465 318 I HA 0.434 4.602 4.170 -0.002 0.000 0.291 318 I C -0.289 175.906 176.117 0.130 0.000 1.014 318 I CA -0.894 60.484 61.300 0.131 0.000 1.093 318 I CB 2.053 40.117 38.000 0.108 0.000 1.267 318 I HN 0.451 nan 8.210 nan 0.000 0.431 319 R N 5.616 126.208 120.500 0.154 0.000 2.502 319 R HA 0.423 4.762 4.340 -0.002 0.000 0.300 319 R C -0.933 175.475 176.300 0.181 0.000 0.984 319 R CA -0.671 55.511 56.100 0.136 0.000 0.882 319 R CB 1.447 31.795 30.300 0.079 0.000 1.180 319 R HN 0.700 nan 8.270 nan 0.000 0.444 320 R N 3.143 123.759 120.500 0.194 0.000 2.401 320 R HA 0.095 4.433 4.340 -0.002 0.000 0.299 320 R C -0.651 175.623 176.300 -0.043 0.000 1.064 320 R CA -0.142 56.011 56.100 0.088 0.000 1.000 320 R CB 0.707 31.078 30.300 0.118 0.000 0.973 320 R HN 0.639 nan 8.270 nan 0.000 0.438 321 E N 3.262 123.382 120.200 -0.134 0.000 2.313 321 E HA 0.024 4.372 4.350 -0.002 0.000 0.272 321 E C 0.088 176.626 176.600 -0.102 0.000 1.038 321 E CA -0.339 56.010 56.400 -0.085 0.000 0.863 321 E CB 1.439 31.098 29.700 -0.068 0.000 1.060 321 E HN 0.610 nan 8.360 nan 0.000 0.402 322 E N 1.074 121.239 120.200 -0.059 0.000 2.364 322 E HA 0.030 4.378 4.350 -0.002 0.000 0.196 322 E C -0.102 176.471 176.600 -0.045 0.000 0.990 322 E CA 0.298 56.667 56.400 -0.052 0.000 0.886 322 E CB 0.413 30.094 29.700 -0.032 0.000 0.866 322 E HN 0.322 nan 8.360 nan 0.000 0.493 323 K N 1.399 121.776 120.400 -0.039 0.000 2.319 323 K HA 0.040 4.359 4.320 -0.002 0.000 0.265 323 K C 0.692 177.273 176.600 -0.031 0.000 1.000 323 K CA 0.079 56.346 56.287 -0.032 0.000 0.943 323 K CB 0.540 33.022 32.500 -0.031 0.000 0.950 323 K HN 0.040 nan 8.250 nan 0.000 0.485 324 T N -1.021 113.522 114.554 -0.019 0.000 2.766 324 T HA -0.005 4.343 4.350 -0.002 0.000 0.295 324 T C 1.067 175.775 174.700 0.014 0.000 1.024 324 T CA -0.464 61.638 62.100 0.004 0.000 1.018 324 T CB 0.295 69.170 68.868 0.011 0.000 1.002 324 T HN 0.484 nan 8.240 nan 0.000 0.532 325 F N 1.019 120.913 119.950 -0.094 0.000 2.095 325 F HA 0.018 4.544 4.527 -0.002 0.000 0.298 325 F C 1.938 177.682 175.800 -0.093 0.000 1.104 325 F CA 1.243 59.169 58.000 -0.123 0.000 1.232 325 F CB -0.878 38.018 39.000 -0.173 0.000 0.987 325 F HN 0.515 nan 8.300 nan 0.000 0.475 326 L N 0.096 121.212 121.223 -0.177 0.000 2.083 326 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 326 L C 2.407 179.185 176.870 -0.154 0.000 1.083 326 L CA 1.682 56.394 54.840 -0.215 0.000 0.752 326 L CB -0.751 41.291 42.059 -0.028 0.000 0.899 326 L HN 0.180 nan 8.230 nan 0.000 0.433 327 E N -0.516 119.628 120.200 -0.094 0.000 2.072 327 E HA -0.178 4.170 4.350 -0.002 0.000 0.191 327 E C 2.276 178.831 176.600 -0.076 0.000 0.985 327 E CA 1.277 57.640 56.400 -0.062 0.000 0.801 327 E CB -0.065 29.612 29.700 -0.038 0.000 0.750 327 E HN 0.271 nan 8.360 nan 0.000 0.452 328 V N 0.912 120.762 119.914 -0.107 0.000 2.261 328 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 328 V C 2.336 178.358 176.094 -0.121 0.000 1.047 328 V CA 1.428 63.669 62.300 -0.099 0.000 1.015 328 V CB -0.428 31.340 31.823 -0.093 0.000 0.642 328 V HN 0.136 nan 8.190 nan 0.000 0.446 329 V N 0.179 119.946 119.914 -0.245 0.000 2.515 329 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 329 V C 2.641 178.710 176.094 -0.041 0.000 1.058 329 V CA 1.803 63.992 62.300 -0.185 0.000 1.064 329 V CB -1.032 30.591 31.823 -0.332 0.000 0.675 329 V HN 0.551 nan 8.190 nan 0.000 0.461 330 A N -0.220 122.568 122.820 -0.053 0.000 1.855 330 A HA -0.255 4.064 4.320 -0.002 0.000 0.215 330 A C 2.319 179.906 177.584 0.004 0.000 1.191 330 A CA 1.831 53.868 52.037 -0.001 0.000 0.613 330 A CB -0.543 18.449 19.000 -0.012 0.000 0.829 330 A HN 0.573 nan 8.150 nan 0.000 0.442 331 E N 0.512 120.704 120.200 -0.013 0.000 2.204 331 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 331 E C 2.066 178.669 176.600 0.005 0.000 0.990 331 E CA 1.469 57.867 56.400 -0.004 0.000 0.821 331 E CB -0.116 29.578 29.700 -0.011 0.000 0.750 331 E HN 0.721 nan 8.360 nan 0.000 0.477 332 S N 0.024 115.728 115.700 0.007 0.000 2.423 332 S HA -0.105 4.364 4.470 -0.002 0.000 0.231 332 S C 1.692 176.312 174.600 0.033 0.000 1.014 332 S CA 0.442 58.656 58.200 0.023 0.000 0.965 332 S CB -0.030 63.188 63.200 0.031 0.000 0.785 332 S HN 0.211 nan 8.310 nan 0.000 0.495 333 L N 1.649 122.895 121.223 0.039 0.000 2.611 333 L HA 0.422 4.761 4.340 -0.002 0.000 0.229 333 L C 1.774 178.662 176.870 0.030 0.000 1.137 333 L CA 0.596 55.462 54.840 0.042 0.000 0.901 333 L CB -0.795 41.303 42.059 0.064 0.000 1.098 333 L HN 0.613 nan 8.230 nan 0.000 0.456 334 G N -0.540 108.272 108.800 0.021 0.000 2.148 334 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.254 334 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.254 334 G C 0.338 175.247 174.900 0.015 0.000 0.981 334 G CA 0.465 45.573 45.100 0.014 0.000 0.670 334 G HN 0.316 nan 8.290 nan 0.000 0.528 335 L N -0.923 120.312 121.223 0.020 0.000 2.375 335 L HA 0.542 4.881 4.340 -0.002 0.000 0.268 335 L C 1.682 178.558 176.870 0.011 0.000 1.058 335 L CA -0.756 54.095 54.840 0.019 0.000 0.803 335 L CB 1.204 43.282 42.059 0.031 0.000 1.212 335 L HN 0.038 nan 8.230 nan 0.000 0.451 336 K N 0.645 121.050 120.400 0.008 0.000 2.044 336 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 336 K C -0.369 176.232 176.600 0.002 0.000 1.049 336 K CA 1.118 57.407 56.287 0.003 0.000 0.945 336 K CB 0.347 32.849 32.500 0.002 0.000 0.724 336 K HN 0.585 nan 8.250 nan 0.000 0.440 337 K N -0.356 120.047 120.400 0.005 0.000 2.557 337 K HA 0.309 4.628 4.320 -0.002 0.000 0.261 337 K C -1.398 175.206 176.600 0.007 0.000 0.932 337 K CA -0.549 55.740 56.287 0.002 0.000 0.829 337 K CB 0.957 33.456 32.500 -0.002 0.000 1.358 337 K HN -0.138 nan 8.250 nan 0.000 0.430 338 L N 2.939 124.165 121.223 0.007 0.000 2.350 338 L HA 0.510 4.849 4.340 -0.002 0.000 0.275 338 L C 0.454 177.318 176.870 -0.010 0.000 1.099 338 L CA -0.856 53.988 54.840 0.008 0.000 0.808 338 L CB 1.076 43.139 42.059 0.007 0.000 1.149 338 L HN 0.520 nan 8.230 nan 0.000 0.442 339 R N 1.389 121.879 120.500 -0.016 0.000 2.615 339 R HA 0.576 4.914 4.340 -0.002 0.000 0.270 339 R C -1.022 175.249 176.300 -0.049 0.000 1.081 339 R CA -0.469 55.615 56.100 -0.027 0.000 1.154 339 R CB 1.171 31.455 30.300 -0.026 0.000 1.063 339 R HN 0.316 nan 8.270 nan 0.000 0.519 340 V N 2.026 121.911 119.914 -0.048 0.000 2.733 340 V HA 0.217 4.336 4.120 -0.002 0.000 0.306 340 V C -0.835 175.223 176.094 -0.060 0.000 1.084 340 V CA -0.817 61.448 62.300 -0.058 0.000 0.905 340 V CB 2.321 34.126 31.823 -0.030 0.000 1.010 340 V HN 0.414 nan 8.190 nan 0.000 0.424 341 V N 4.298 124.163 119.914 -0.082 0.000 2.334 341 V HA 0.382 4.501 4.120 -0.002 0.000 0.281 341 V C 0.060 176.111 176.094 -0.072 0.000 1.016 341 V CA -0.546 61.699 62.300 -0.092 0.000 0.832 341 V CB 1.456 33.205 31.823 -0.123 0.000 0.999 341 V HN 0.915 nan 8.190 nan 0.000 0.439 342 E N 3.450 123.623 120.200 -0.045 0.000 2.229 342 E HA 0.541 4.890 4.350 -0.002 0.000 0.283 342 E C -0.054 176.548 176.600 0.003 0.000 1.030 342 E CA -0.269 56.126 56.400 -0.009 0.000 0.836 342 E CB 1.446 31.145 29.700 -0.001 0.000 1.068 342 E HN 0.786 nan 8.360 nan 0.000 0.401 343 T N -0.274 114.304 114.554 0.041 0.000 2.916 343 T HA 0.802 5.151 4.350 -0.002 0.000 0.305 343 T C 0.060 174.860 174.700 0.166 0.000 1.119 343 T CA -0.362 61.761 62.100 0.039 0.000 1.008 343 T CB 2.112 70.946 68.868 -0.057 0.000 1.129 343 T HN 0.713 nan 8.240 nan 0.000 0.480 353 E N 0.700 120.725 120.200 -0.292 0.000 2.419 353 E HA 0.144 4.492 4.350 -0.002 0.000 0.197 353 E C 0.302 176.867 176.600 -0.057 0.000 0.920 353 E CA 0.708 57.035 56.400 -0.122 0.000 1.085 353 E CB 0.793 30.448 29.700 -0.075 0.000 1.084 353 E HN 0.408 nan 8.360 nan 0.000 0.490 354 Q N -1.511 118.262 119.800 -0.045 0.000 2.737 354 Q HA 0.291 4.630 4.340 -0.002 0.000 0.307 354 Q C -1.139 174.926 176.000 0.109 0.000 0.905 354 Q CA -0.966 54.870 55.803 0.054 0.000 0.753 354 Q CB 0.990 29.781 28.738 0.088 0.000 1.463 354 Q HN 0.030 nan 8.270 nan 0.000 0.455 355 W N 2.525 123.835 121.300 0.016 0.000 2.170 355 W HA 0.388 5.047 4.660 -0.002 0.000 0.336 355 W C -0.972 175.589 176.519 0.070 0.000 1.283 355 W CA 1.321 58.696 57.345 0.051 0.000 1.224 355 W CB 0.873 30.364 29.460 0.052 0.000 1.132 355 W HN 0.790 nan 8.180 nan 0.000 0.571 356 D N 3.250 123.095 120.400 -0.925 0.000 2.663 356 D HA 0.103 4.741 4.640 -0.002 0.000 0.233 356 D C -2.013 173.591 176.300 -1.159 0.000 1.240 356 D CA -0.647 52.831 54.000 -0.869 0.000 0.774 356 D CB 1.422 42.072 40.800 -0.249 0.000 1.443 356 D HN 0.320 nan 8.370 nan 0.000 0.441 357 D N 0.740 120.636 120.400 -0.840 0.000 2.404 357 D HA 0.352 4.991 4.640 -0.002 0.000 0.267 357 D C 0.866 177.034 176.300 -0.220 0.000 1.194 357 D CA -0.468 53.213 54.000 -0.533 0.000 0.910 357 D CB 1.101 41.654 40.800 -0.411 0.000 1.090 357 D HN 0.587 nan 8.370 nan 0.000 0.511 358 G N 2.400 111.094 108.800 -0.177 0.000 2.848 358 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.208 358 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.208 358 G C 0.980 175.815 174.900 -0.109 0.000 1.152 358 G CA -0.117 44.915 45.100 -0.114 0.000 0.789 358 G HN 0.315 nan 8.290 nan 0.000 0.531 359 N N 0.756 119.391 118.700 -0.108 0.000 2.326 359 N HA 0.025 4.764 4.740 -0.002 0.000 0.239 359 N C 0.815 176.259 175.510 -0.110 0.000 1.301 359 N CA 0.192 53.177 53.050 -0.107 0.000 0.909 359 N CB 0.108 38.549 38.487 -0.078 0.000 1.156 359 N HN 0.280 nan 8.380 nan 0.000 0.462 360 N N -1.294 117.331 118.700 -0.124 0.000 2.937 360 N HA -0.178 4.560 4.740 -0.002 0.000 0.248 360 N C -0.554 174.912 175.510 -0.073 0.000 1.069 360 N CA 0.168 53.161 53.050 -0.094 0.000 0.822 360 N CB -1.052 37.392 38.487 -0.071 0.000 1.122 360 N HN 0.343 nan 8.380 nan 0.000 0.554 361 V N -1.810 118.052 119.914 -0.087 0.000 2.953 361 V HA 0.730 4.848 4.120 -0.002 0.000 0.304 361 V C 0.737 176.874 176.094 0.072 0.000 1.073 361 V CA -0.475 61.795 62.300 -0.050 0.000 1.064 361 V CB 1.931 33.716 31.823 -0.065 0.000 1.047 361 V HN -0.011 nan 8.190 nan 0.000 0.478 362 V N 3.497 123.481 119.914 0.118 0.000 2.448 362 V HA 0.464 4.582 4.120 -0.002 0.000 0.295 362 V C 0.086 176.254 176.094 0.123 0.000 1.025 362 V CA -0.451 61.968 62.300 0.199 0.000 0.859 362 V CB 1.185 33.118 31.823 0.183 0.000 0.988 362 V HN 1.272 nan 8.190 nan 0.000 0.431 363 C N 6.481 125.853 119.300 0.120 0.000 2.637 363 C HA 0.291 4.750 4.460 -0.002 0.000 0.418 363 C C 1.744 176.765 174.990 0.051 0.000 1.319 363 C CA -0.221 58.840 59.018 0.073 0.000 1.949 363 C CB -0.043 27.742 27.740 0.075 0.000 2.639 363 C HN 0.954 nan 8.230 nan 0.000 0.594 364 L N 2.232 123.472 121.223 0.029 0.000 2.298 364 L HA 0.198 4.536 4.340 -0.002 0.000 0.209 364 L C 1.013 177.881 176.870 -0.002 0.000 1.084 364 L CA 0.823 55.666 54.840 0.005 0.000 0.816 364 L CB -0.255 41.800 42.059 -0.007 0.000 0.967 364 L HN 0.834 nan 8.230 nan 0.000 0.460 365 E N -1.220 118.983 120.200 0.005 0.000 2.409 365 E HA 0.285 4.633 4.350 -0.002 0.000 0.280 365 E C -2.851 173.755 176.600 0.010 0.000 1.079 365 E CA -2.142 54.260 56.400 0.003 0.000 0.840 365 E CB 1.047 30.744 29.700 -0.005 0.000 1.309 365 E HN -0.293 nan 8.360 nan 0.000 0.447 366 P HA 0.010 nan 4.420 nan 0.000 0.255 366 P C 0.715 178.022 177.300 0.011 0.000 1.161 366 P CA 2.213 65.321 63.100 0.014 0.000 0.768 366 P CB 0.095 31.801 31.700 0.011 0.000 0.746 367 G N 1.529 110.338 108.800 0.014 0.000 2.195 367 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.246 367 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.246 367 G C -0.064 174.838 174.900 0.003 0.000 0.984 367 G CA -0.036 45.067 45.100 0.006 0.000 0.633 367 G HN 0.552 nan 8.290 nan 0.000 0.525 368 V N 0.428 120.346 119.914 0.007 0.000 2.448 368 V HA 0.837 4.956 4.120 -0.002 0.000 0.295 368 V C -0.075 176.028 176.094 0.015 0.000 1.025 368 V CA -0.609 61.695 62.300 0.006 0.000 0.859 368 V CB 1.784 33.609 31.823 0.003 0.000 0.988 368 V HN 0.526 nan 8.190 nan 0.000 0.431 369 V N 4.908 124.831 119.914 0.015 0.000 3.049 369 V HA 0.654 4.773 4.120 -0.002 0.000 0.309 369 V C -1.080 175.032 176.094 0.031 0.000 1.148 369 V CA -0.435 61.880 62.300 0.025 0.000 0.990 369 V CB 2.936 34.765 31.823 0.009 0.000 1.039 369 V HN 0.609 nan 8.190 nan 0.000 0.430 370 V N 4.310 124.257 119.914 0.054 0.000 2.417 370 V HA 0.919 5.037 4.120 -0.002 0.000 0.291 370 V C 0.567 176.652 176.094 -0.015 0.000 1.024 370 V CA 0.541 62.883 62.300 0.071 0.000 0.861 370 V CB 1.055 33.016 31.823 0.231 0.000 0.985 370 V HN 1.102 nan 8.190 nan 0.000 0.436 371 G N 2.911 111.681 108.800 -0.050 0.000 3.086 371 G HA2 0.595 4.554 3.960 -0.002 0.000 0.282 371 G HA3 0.595 4.554 3.960 -0.002 0.000 0.282 371 G C -1.661 173.190 174.900 -0.081 0.000 1.343 371 G CA -0.663 44.357 45.100 -0.134 0.000 0.895 371 G HN 0.439 nan 8.290 nan 0.000 0.557 372 Y N 0.621 120.895 120.300 -0.043 0.000 2.334 372 Y HA 0.189 4.738 4.550 -0.002 0.000 0.328 372 Y C 1.579 177.469 175.900 -0.018 0.000 1.130 372 Y CA -0.738 57.340 58.100 -0.036 0.000 1.163 372 Y CB 1.996 40.436 38.460 -0.032 0.000 1.207 372 Y HN 0.697 nan 8.280 nan 0.000 0.471 373 D N 1.876 122.385 120.400 0.181 0.000 2.178 373 D HA -0.219 4.420 4.640 -0.002 0.000 0.201 373 D C 1.596 177.937 176.300 0.068 0.000 0.980 373 D CA 1.263 55.318 54.000 0.092 0.000 0.842 373 D CB -0.238 40.602 40.800 0.066 0.000 0.948 373 D HN 0.709 nan 8.370 nan 0.000 0.472 374 R N 0.520 121.054 120.500 0.056 0.000 2.152 374 R HA -0.023 4.315 4.340 -0.002 0.000 0.232 374 R C 0.602 176.931 176.300 0.049 0.000 1.117 374 R CA 0.889 57.012 56.100 0.039 0.000 0.981 374 R CB -0.797 29.509 30.300 0.011 0.000 0.870 374 R HN -0.021 nan 8.270 nan 0.000 0.451 375 N N 2.305 121.040 118.700 0.057 0.000 3.115 375 N HA -0.046 4.693 4.740 -0.002 0.000 0.305 375 N C 0.716 176.248 175.510 0.035 0.000 1.305 375 N CA 0.856 53.923 53.050 0.029 0.000 1.154 375 N CB 0.717 39.209 38.487 0.007 0.000 1.454 375 N HN 0.459 nan 8.380 nan 0.000 0.551 376 T N -1.418 113.171 114.554 0.058 0.000 2.570 376 T HA -0.326 4.023 4.350 -0.002 0.000 0.266 376 T C 1.759 176.508 174.700 0.083 0.000 1.071 376 T CA 1.033 63.173 62.100 0.065 0.000 1.172 376 T CB -0.775 68.138 68.868 0.075 0.000 0.864 376 T HN 0.303 nan 8.240 nan 0.000 0.421 377 Y N 2.615 122.901 120.300 -0.023 0.000 1.956 377 Y HA -0.249 4.300 4.550 -0.002 0.000 0.258 377 Y C 2.910 178.788 175.900 -0.037 0.000 1.152 377 Y CA 2.240 60.323 58.100 -0.029 0.000 1.093 377 Y CB -1.279 37.157 38.460 -0.039 0.000 0.945 377 Y HN 0.354 nan 8.280 nan 0.000 0.488 378 T N 1.302 115.715 114.554 -0.235 0.000 2.721 378 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 378 T C 1.586 176.159 174.700 -0.211 0.000 1.038 378 T CA 1.726 63.646 62.100 -0.300 0.000 1.145 378 T CB -0.351 68.419 68.868 -0.163 0.000 0.858 378 T HN 0.412 nan 8.240 nan 0.000 0.459 379 N N 0.236 118.865 118.700 -0.119 0.000 2.300 379 N HA -0.005 4.733 4.740 -0.002 0.000 0.179 379 N C 2.059 177.518 175.510 -0.085 0.000 1.016 379 N CA 0.890 53.892 53.050 -0.081 0.000 0.876 379 N CB -0.588 37.880 38.487 -0.032 0.000 0.979 379 N HN 0.321 nan 8.380 nan 0.000 0.432 380 T N 1.785 116.284 114.554 -0.092 0.000 2.777 380 T HA 0.053 4.402 4.350 -0.002 0.000 0.266 380 T C 2.095 176.728 174.700 -0.111 0.000 1.040 380 T CA 0.553 62.612 62.100 -0.069 0.000 1.141 380 T CB -0.101 68.754 68.868 -0.021 0.000 0.868 380 T HN 0.114 nan 8.240 nan 0.000 0.444 381 L N 0.235 121.332 121.223 -0.210 0.000 2.046 381 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 381 L C 2.380 179.167 176.870 -0.139 0.000 1.077 381 L CA 0.750 55.464 54.840 -0.209 0.000 0.747 381 L CB -0.443 41.409 42.059 -0.344 0.000 0.896 381 L HN 0.222 nan 8.230 nan 0.000 0.432 382 L N -0.208 120.934 121.223 -0.135 0.000 2.127 382 L HA -0.198 4.140 4.340 -0.002 0.000 0.211 382 L C 2.656 179.486 176.870 -0.066 0.000 1.089 382 L CA 1.736 56.518 54.840 -0.097 0.000 0.757 382 L CB -0.555 41.449 42.059 -0.092 0.000 0.899 382 L HN 0.112 nan 8.230 nan 0.000 0.434 383 R N -1.099 119.366 120.500 -0.059 0.000 2.119 383 R HA -0.071 4.268 4.340 -0.002 0.000 0.222 383 R C 2.089 178.367 176.300 -0.036 0.000 1.088 383 R CA 0.798 56.875 56.100 -0.038 0.000 0.984 383 R CB -0.129 30.154 30.300 -0.029 0.000 0.884 383 R HN 0.254 nan 8.270 nan 0.000 0.447 384 K N 0.117 120.490 120.400 -0.045 0.000 2.362 384 K HA -0.012 4.307 4.320 -0.002 0.000 0.200 384 K C 1.456 178.035 176.600 -0.034 0.000 1.046 384 K CA 1.032 57.298 56.287 -0.036 0.000 0.952 384 K CB 0.190 32.666 32.500 -0.039 0.000 0.753 384 K HN 0.120 nan 8.250 nan 0.000 0.466 385 A N 0.150 122.944 122.820 -0.043 0.000 2.307 385 A HA 0.256 4.575 4.320 -0.002 0.000 0.218 385 A C 1.210 178.777 177.584 -0.029 0.000 1.228 385 A CA 0.621 52.635 52.037 -0.039 0.000 0.857 385 A CB -0.106 18.862 19.000 -0.053 0.000 0.897 385 A HN 0.363 nan 8.150 nan 0.000 0.495 386 G N -1.641 107.144 108.800 -0.025 0.000 2.157 386 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.239 386 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.239 386 G C 0.063 174.953 174.900 -0.016 0.000 0.982 386 G CA 0.042 45.132 45.100 -0.017 0.000 0.650 386 G HN 0.855 nan 8.290 nan 0.000 0.527 387 V N 1.073 120.974 119.914 -0.022 0.000 2.439 387 V HA 0.574 4.693 4.120 -0.002 0.000 0.282 387 V C 0.500 176.584 176.094 -0.016 0.000 1.039 387 V CA -0.334 61.955 62.300 -0.019 0.000 0.913 387 V CB 1.762 33.569 31.823 -0.027 0.000 0.983 387 V HN 0.516 nan 8.190 nan 0.000 0.460 388 E N 4.195 124.389 120.200 -0.009 0.000 2.167 388 E HA 0.457 4.806 4.350 -0.002 0.000 0.284 388 E C -1.376 175.222 176.600 -0.004 0.000 1.016 388 E CA -0.521 55.876 56.400 -0.006 0.000 0.817 388 E CB 1.646 31.345 29.700 -0.003 0.000 1.080 388 E HN 0.444 nan 8.360 nan 0.000 0.397 389 V N 6.919 126.831 119.914 -0.004 0.000 2.328 389 V HA 0.275 4.393 4.120 -0.002 0.000 0.278 389 V C 0.131 176.232 176.094 0.012 0.000 1.021 389 V CA -0.580 61.720 62.300 -0.001 0.000 0.838 389 V CB 0.664 32.481 31.823 -0.011 0.000 0.999 389 V HN 0.704 nan 8.190 nan 0.000 0.447 390 I N 5.189 125.773 120.570 0.022 0.000 2.365 390 I HA 0.474 4.643 4.170 -0.002 0.000 0.291 390 I C 0.659 176.805 176.117 0.048 0.000 1.004 390 I CA 0.041 61.364 61.300 0.037 0.000 1.311 390 I CB 1.609 39.636 38.000 0.045 0.000 1.401 390 I HN 0.678 nan 8.210 nan 0.000 0.491 391 T N 4.853 119.441 114.554 0.056 0.000 2.924 391 T HA 0.838 5.186 4.350 -0.002 0.000 0.291 391 T C -0.367 174.389 174.700 0.093 0.000 1.045 391 T CA -0.781 61.361 62.100 0.069 0.000 1.015 391 T CB 2.208 71.119 68.868 0.071 0.000 1.103 391 T HN 0.541 nan 8.240 nan 0.000 0.496 392 I N -1.858 118.785 120.570 0.122 0.000 3.145 392 I HA 0.746 4.915 4.170 -0.002 0.000 0.313 392 I C -0.283 175.939 176.117 0.175 0.000 1.122 392 I CA -1.232 60.148 61.300 0.134 0.000 0.987 392 I CB 2.129 40.194 38.000 0.107 0.000 1.236 392 I HN 0.653 nan 8.210 nan 0.000 0.453 393 S N 1.305 117.068 115.700 0.105 0.000 2.505 393 S HA 0.533 5.002 4.470 -0.002 0.000 0.276 393 S C 0.784 175.314 174.600 -0.116 0.000 1.274 393 S CA 0.081 58.292 58.200 0.018 0.000 1.053 393 S CB 1.091 64.295 63.200 0.007 0.000 0.919 393 S HN 0.793 nan 8.310 nan 0.000 0.490 394 A N 4.320 126.895 122.820 -0.407 0.000 2.251 394 A HA 0.178 4.496 4.320 -0.002 0.000 0.209 394 A C 2.148 179.520 177.584 -0.352 0.000 1.187 394 A CA 0.564 52.063 52.037 -0.896 0.000 0.823 394 A CB -0.560 17.555 19.000 -1.475 0.000 0.846 394 A HN 0.774 nan 8.150 nan 0.000 0.486 395 S N 0.120 115.727 115.700 -0.155 0.000 2.378 395 S HA -0.202 4.266 4.470 -0.002 0.000 0.229 395 S C 1.835 176.446 174.600 0.018 0.000 1.052 395 S CA 2.014 60.193 58.200 -0.035 0.000 1.084 395 S CB -0.102 63.113 63.200 0.024 0.000 0.950 395 S HN 0.699 nan 8.310 nan 0.000 0.440 396 E N -0.543 119.677 120.200 0.032 0.000 2.288 396 E HA 0.212 4.561 4.350 -0.002 0.000 0.200 396 E C 1.971 178.639 176.600 0.113 0.000 0.880 396 E CA 0.072 56.529 56.400 0.094 0.000 0.971 396 E CB -0.630 29.125 29.700 0.091 0.000 0.954 396 E HN 0.262 nan 8.360 nan 0.000 0.489 397 L N 1.260 122.536 121.223 0.088 0.000 2.191 397 L HA -0.007 4.332 4.340 -0.002 0.000 0.212 397 L C 2.207 179.213 176.870 0.226 0.000 1.103 397 L CA 1.774 56.715 54.840 0.169 0.000 0.769 397 L CB -1.049 41.124 42.059 0.190 0.000 0.908 397 L HN 0.204 nan 8.230 nan 0.000 0.438 398 G N -1.370 107.461 108.800 0.051 0.000 2.484 398 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 398 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 398 G C 1.649 176.594 174.900 0.076 0.000 1.130 398 G CA -0.077 45.020 45.100 -0.004 0.000 0.784 398 G HN 0.300 nan 8.290 nan 0.000 0.543 399 R N 0.426 120.993 120.500 0.112 0.000 2.369 399 R HA 0.031 4.370 4.340 -0.002 0.000 0.200 399 R C 2.176 178.553 176.300 0.127 0.000 1.046 399 R CA 0.384 56.563 56.100 0.131 0.000 1.057 399 R CB 0.029 30.442 30.300 0.188 0.000 0.888 399 R HN 0.312 nan 8.270 nan 0.000 0.474 400 G N -0.194 108.694 108.800 0.146 0.000 2.986 400 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.213 400 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.213 400 G C 0.337 175.135 174.900 -0.170 0.000 1.156 400 G CA -0.321 44.808 45.100 0.049 0.000 0.763 400 G HN 0.276 nan 8.290 nan 0.000 0.547 401 R N -1.953 118.493 120.500 -0.091 0.000 3.854 401 R HA -0.132 4.206 4.340 -0.002 0.000 0.430 401 R C 0.681 176.837 176.300 -0.240 0.000 1.068 401 R CA 0.488 56.494 56.100 -0.157 0.000 1.104 401 R CB -2.056 28.111 30.300 -0.222 0.000 1.729 401 R HN 0.590 nan 8.270 nan 0.000 0.533 402 G N -0.737 107.927 108.800 -0.226 0.000 2.659 402 G HA2 0.682 4.641 3.960 -0.002 0.000 0.296 402 G HA3 0.682 4.641 3.960 -0.002 0.000 0.296 402 G C -0.160 174.790 174.900 0.084 0.000 1.369 402 G CA -0.043 44.922 45.100 -0.224 0.000 0.937 402 G HN 0.199 nan 8.290 nan 0.000 0.485 403 G N -0.589 108.195 108.800 -0.026 0.000 2.990 403 G HA2 0.514 4.473 3.960 -0.002 0.000 0.208 403 G HA3 0.514 4.473 3.960 -0.002 0.000 0.208 403 G C 1.303 176.069 174.900 -0.223 0.000 1.334 403 G CA 0.424 45.350 45.100 -0.290 0.000 1.024 403 G HN 1.230 nan 8.290 nan 0.000 0.574 404 G N -1.295 107.266 108.800 -0.397 0.000 2.469 404 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.220 404 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.220 404 G C 0.973 175.923 174.900 0.083 0.000 1.136 404 G CA 0.989 45.961 45.100 -0.214 0.000 0.759 404 G HN 0.585 nan 8.290 nan 0.000 0.562 408 T N -1.623 113.051 114.554 0.200 0.000 2.876 408 T HA 0.587 4.936 4.350 -0.002 0.000 0.289 408 T C -0.846 173.885 174.700 0.053 0.000 1.014 408 T CA -0.777 61.397 62.100 0.122 0.000 0.986 408 T CB 2.648 71.565 68.868 0.082 0.000 1.021 408 T HN 0.244 nan 8.240 nan 0.000 0.458 409 C N 4.431 123.775 119.300 0.074 0.000 2.362 409 C HA 0.568 5.027 4.460 -0.002 0.000 0.309 409 C C -2.797 172.238 174.990 0.075 0.000 1.110 409 C CA -1.862 57.225 59.018 0.115 0.000 1.485 409 C CB -0.492 27.369 27.740 0.202 0.000 1.949 409 C HN 0.711 nan 8.230 nan 0.000 0.419 410 P HA 0.231 nan 4.420 nan 0.000 0.267 410 P C 0.312 177.522 177.300 -0.151 0.000 1.205 410 P CA 0.563 63.634 63.100 -0.048 0.000 0.765 410 P CB 0.591 32.274 31.700 -0.028 0.000 0.828 411 I N 1.889 122.251 120.570 -0.347 0.000 4.244 411 I HA 0.078 4.246 4.170 -0.002 0.000 0.318 411 I C -0.075 175.645 176.117 -0.663 0.000 1.282 411 I CA 0.416 61.211 61.300 -0.841 0.000 1.276 411 I CB 0.714 38.243 38.000 -0.785 0.000 1.183 411 I HN 0.036 nan 8.210 nan 0.000 0.431 412 V N 1.949 121.646 119.914 -0.361 0.000 2.488 412 V HA 0.462 4.580 4.120 -0.002 0.000 0.293 412 V C -0.733 175.289 176.094 -0.121 0.000 1.027 412 V CA -0.537 61.626 62.300 -0.228 0.000 0.862 412 V CB 1.986 33.686 31.823 -0.205 0.000 1.008 412 V HN 0.229 nan 8.190 nan 0.000 0.428 413 R N 2.889 123.357 120.500 -0.053 0.000 2.508 413 R HA 0.434 4.772 4.340 -0.002 0.000 0.283 413 R C -1.301 175.058 176.300 0.099 0.000 1.120 413 R CA -0.569 55.529 56.100 -0.003 0.000 0.958 413 R CB 1.547 31.831 30.300 -0.027 0.000 1.215 413 R HN 0.640 nan 8.270 nan 0.000 0.427 414 D N 5.042 125.493 120.400 0.086 0.000 2.378 414 D HA 0.119 4.757 4.640 -0.002 0.000 0.238 414 D C -2.007 174.360 176.300 0.111 0.000 1.180 414 D CA -1.169 52.891 54.000 0.102 0.000 0.895 414 D CB 0.689 41.511 40.800 0.037 0.000 1.192 414 D HN 0.316 nan 8.370 nan 0.000 0.438 415 P HA 0.304 nan 4.420 nan 0.000 0.329 415 P C 0.445 177.774 177.300 0.048 0.000 1.319 415 P CA -0.202 62.959 63.100 0.102 0.000 0.742 415 P CB 0.879 32.605 31.700 0.043 0.000 1.564 416 I N -3.111 117.479 120.570 0.033 0.000 4.147 416 I HA 0.122 4.290 4.170 -0.002 0.000 0.278 416 I C 0.433 176.555 176.117 0.008 0.000 1.133 416 I CA 0.069 61.378 61.300 0.014 0.000 1.317 416 I CB -0.058 37.945 38.000 0.005 0.000 1.688 416 I HN 0.134 nan 8.210 nan 0.000 0.432 417 D N 0.000 120.406 120.400 0.010 0.000 6.856 417 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 417 D CA 0.000 54.002 54.000 0.004 0.000 0.868 417 D CB 0.000 40.803 40.800 0.005 0.000 0.688 417 D HN 0.000 nan 8.370 nan 0.000 0.683