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 3gxm_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 R N 0.956 121.385 120.500 -0.118 0.000 2.514 2 R HA 0.498 4.834 4.340 -0.006 0.000 0.296 2 R C -3.101 173.153 176.300 -0.076 0.000 1.012 2 R CA -1.795 54.209 56.100 -0.160 0.000 0.897 2 R CB 2.606 32.637 30.300 -0.447 0.000 1.184 2 R HN 0.277 nan 8.270 nan 0.000 0.440 3 P HA 0.026 nan 4.420 nan 0.000 0.274 3 P C 0.155 177.535 177.300 0.134 0.000 1.237 3 P CA -0.521 62.617 63.100 0.064 0.000 0.793 3 P CB 0.744 32.485 31.700 0.068 0.000 0.977 4 c N 3.659 122.288 118.600 0.047 0.000 2.611 4 c HA 0.125 4.692 4.570 -0.006 0.000 0.416 4 c C 0.608 174.709 174.090 0.018 0.000 1.366 4 c CA -0.418 55.937 56.329 0.043 0.000 1.761 4 c CB -1.796 40.691 42.510 -0.037 0.000 2.619 4 c HN 0.289 nan 8.230 nan 0.000 0.606 5 I N 9.245 129.804 120.570 -0.019 0.000 2.291 5 I HA 0.298 4.465 4.170 -0.006 0.000 0.292 5 I C -1.642 174.447 176.117 -0.046 0.000 1.064 5 I CA -2.433 58.799 61.300 -0.113 0.000 1.269 5 I CB 0.607 38.450 38.000 -0.262 0.000 1.418 5 I HN 0.587 nan 8.210 nan 0.000 0.485 6 P HA 0.329 nan 4.420 nan 0.000 0.279 6 P C -0.754 176.540 177.300 -0.010 0.000 1.239 6 P CA -0.587 62.509 63.100 -0.007 0.000 0.789 6 P CB 1.707 33.395 31.700 -0.021 0.000 0.933 7 K N 1.043 121.459 120.400 0.027 0.000 2.501 7 K HA 0.478 4.794 4.320 -0.006 0.000 0.252 7 K C -1.095 175.483 176.600 -0.037 0.000 0.934 7 K CA -0.583 55.679 56.287 -0.042 0.000 0.797 7 K CB 1.823 34.305 32.500 -0.030 0.000 1.270 7 K HN 0.354 nan 8.250 nan 0.000 0.431 8 S N 2.740 118.347 115.700 -0.156 0.000 2.565 8 S HA 0.570 5.036 4.470 -0.006 0.000 0.290 8 S C -0.580 173.845 174.600 -0.292 0.000 1.150 8 S CA -0.526 57.627 58.200 -0.079 0.000 1.058 8 S CB 0.415 63.579 63.200 -0.060 0.000 1.032 8 S HN 0.557 nan 8.310 nan 0.000 0.510 9 F N 1.789 121.752 119.950 0.022 0.000 2.772 9 F HA 0.397 4.921 4.527 -0.004 0.000 0.316 9 F C 1.530 177.358 175.800 0.048 0.000 1.114 9 F CA 0.128 58.154 58.000 0.042 0.000 1.191 9 F CB 0.912 39.950 39.000 0.063 0.000 1.065 9 F HN 0.880 nan 8.300 nan 0.000 0.534 10 G N -0.634 108.223 108.800 0.096 0.000 2.159 10 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.227 10 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.227 10 G C -0.032 174.716 174.900 -0.253 0.000 0.986 10 G CA -0.340 44.695 45.100 -0.108 0.000 0.651 10 G HN 0.293 nan 8.290 nan 0.000 0.523 11 Y N 0.629 120.967 120.300 0.064 0.000 2.564 11 Y HA 0.488 5.035 4.550 -0.006 0.000 0.347 11 Y C 2.280 178.206 175.900 0.043 0.000 1.284 11 Y CA 0.318 58.449 58.100 0.053 0.000 1.449 11 Y CB 0.327 38.823 38.460 0.059 0.000 1.606 11 Y HN 0.224 nan 8.280 nan 0.000 0.594 12 S N -1.349 114.488 115.700 0.229 0.000 2.447 12 S HA -0.018 4.449 4.470 -0.006 0.000 0.233 12 S C 0.771 175.426 174.600 0.090 0.000 1.006 12 S CA 1.050 59.318 58.200 0.112 0.000 0.957 12 S CB -0.190 63.066 63.200 0.093 0.000 0.773 12 S HN 0.459 nan 8.310 nan 0.000 0.507 13 S N -0.753 115.046 115.700 0.166 0.000 2.998 13 S HA 0.704 5.170 4.470 -0.006 0.000 0.321 13 S C -1.037 173.658 174.600 0.159 0.000 1.171 13 S CA -0.207 58.074 58.200 0.135 0.000 0.882 13 S CB 1.057 64.391 63.200 0.223 0.000 1.301 13 S HN 0.825 nan 8.310 nan 0.000 0.629 14 V N 0.726 120.729 119.914 0.148 0.000 2.919 14 V HA 0.957 5.074 4.120 -0.006 0.000 0.316 14 V C 0.063 176.268 176.094 0.184 0.000 1.077 14 V CA -0.541 61.844 62.300 0.142 0.000 0.977 14 V CB 1.021 32.887 31.823 0.071 0.000 1.039 14 V HN 0.931 nan 8.190 nan 0.000 0.441 15 V N -0.457 119.576 119.914 0.198 0.000 2.973 15 V HA 0.685 4.802 4.120 -0.006 0.000 0.314 15 V C 0.148 176.361 176.094 0.198 0.000 1.066 15 V CA -0.489 61.940 62.300 0.216 0.000 1.021 15 V CB 1.184 33.122 31.823 0.193 0.000 1.076 15 V HN 1.101 nan 8.190 nan 0.000 0.462 16 c N 2.579 121.308 118.600 0.214 0.000 2.319 16 c HA 0.690 5.257 4.570 -0.006 0.000 0.335 16 c C 0.268 174.426 174.090 0.114 0.000 1.274 16 c CA -0.579 55.835 56.329 0.141 0.000 1.806 16 c CB 0.325 42.932 42.510 0.161 0.000 2.329 16 c HN 0.763 nan 8.230 nan 0.000 0.524 17 V N 3.054 123.000 119.914 0.053 0.000 2.370 17 V HA 0.380 4.497 4.120 -0.006 0.000 0.279 17 V C 0.130 176.081 176.094 -0.239 0.000 1.029 17 V CA -0.182 62.102 62.300 -0.028 0.000 0.870 17 V CB 0.725 32.575 31.823 0.046 0.000 0.984 17 V HN 1.072 nan 8.190 nan 0.000 0.451 18 c N 5.311 123.570 118.600 -0.569 0.000 2.529 18 c HA 0.832 5.398 4.570 -0.006 0.000 0.329 18 c C 0.313 173.986 174.090 -0.696 0.000 1.194 18 c CA -0.630 55.240 56.329 -0.764 0.000 1.779 18 c CB 1.440 43.045 42.510 -1.507 0.000 2.322 18 c HN 1.102 nan 8.230 nan 0.000 0.500 19 N N 0.293 118.781 118.700 -0.353 0.000 3.550 19 N HA 0.562 5.298 4.740 -0.006 0.000 0.345 19 N C 0.173 175.678 175.510 -0.008 0.000 1.647 19 N CA -0.101 52.858 53.050 -0.153 0.000 0.737 19 N CB 0.237 38.663 38.487 -0.101 0.000 2.178 19 N HN 0.468 nan 8.380 nan 0.000 0.638 20 A N -1.339 121.495 122.820 0.023 0.000 2.067 20 A HA 0.073 4.389 4.320 -0.006 0.000 0.217 20 A C 1.499 179.109 177.584 0.043 0.000 1.156 20 A CA 2.017 54.084 52.037 0.049 0.000 0.683 20 A CB -1.138 17.884 19.000 0.036 0.000 0.808 20 A HN 0.854 nan 8.150 nan 0.000 0.455 21 T N -5.933 108.647 114.554 0.044 0.000 2.959 21 T HA 0.296 4.642 4.350 -0.006 0.000 0.254 21 T C 0.018 174.765 174.700 0.078 0.000 1.003 21 T CA -0.016 62.114 62.100 0.050 0.000 0.950 21 T CB -0.144 68.754 68.868 0.050 0.000 1.090 21 T HN 0.287 nan 8.240 nan 0.000 0.503 22 Y N 0.309 120.573 120.300 -0.060 0.000 2.354 22 Y HA 0.586 5.133 4.550 -0.005 0.000 0.330 22 Y C -1.534 174.292 175.900 -0.124 0.000 1.011 22 Y CA -1.401 56.652 58.100 -0.077 0.000 1.099 22 Y CB 1.733 40.145 38.460 -0.080 0.000 1.179 22 Y HN 0.292 nan 8.280 nan 0.000 0.442 23 c N 7.183 125.640 118.600 -0.238 0.000 2.686 23 c HA 0.351 4.917 4.570 -0.006 0.000 0.318 23 c C -1.171 172.755 174.090 -0.273 0.000 1.160 23 c CA -0.868 55.386 56.329 -0.126 0.000 1.396 23 c CB 0.618 43.088 42.510 -0.068 0.000 1.924 23 c HN 0.926 nan 8.230 nan 0.000 0.471 24 D N 3.455 123.811 120.400 -0.074 0.000 2.455 24 D HA 0.341 4.977 4.640 -0.006 0.000 0.241 24 D C 0.001 176.190 176.300 -0.185 0.000 1.138 24 D CA 0.458 54.393 54.000 -0.107 0.000 0.877 24 D CB 1.020 41.824 40.800 0.007 0.000 1.187 24 D HN 0.751 nan 8.370 nan 0.000 0.451 25 S N 0.437 115.981 115.700 -0.260 0.000 2.705 25 S HA 0.739 5.206 4.470 -0.006 0.000 0.280 25 S C -1.076 173.298 174.600 -0.376 0.000 1.174 25 S CA -1.028 57.025 58.200 -0.245 0.000 0.823 25 S CB 1.077 64.215 63.200 -0.103 0.000 1.162 25 S HN 0.406 nan 8.310 nan 0.000 0.487 26 F N 0.697 120.682 119.950 0.059 0.000 2.579 26 F HA 0.513 5.037 4.527 -0.005 0.000 0.324 26 F C 0.349 176.186 175.800 0.061 0.000 1.058 26 F CA -0.829 57.222 58.000 0.084 0.000 0.944 26 F CB 1.276 40.334 39.000 0.097 0.000 1.245 26 F HN 0.497 nan 8.300 nan 0.000 0.477 27 D N 1.635 122.210 120.400 0.291 0.000 2.357 27 D HA 0.191 4.827 4.640 -0.006 0.000 0.242 27 D C -2.282 174.125 176.300 0.179 0.000 1.153 27 D CA -0.934 53.174 54.000 0.180 0.000 0.918 27 D CB 0.397 41.281 40.800 0.139 0.000 1.181 27 D HN 0.087 nan 8.370 nan 0.000 0.435 28 P HA 0.089 nan 4.420 nan 0.000 0.264 28 P C -2.339 175.027 177.300 0.110 0.000 1.183 28 P CA -0.672 62.489 63.100 0.101 0.000 0.763 28 P CB -0.299 31.449 31.700 0.079 0.000 0.807 29 P HA 0.074 nan 4.420 nan 0.000 0.271 29 P C -0.590 176.801 177.300 0.152 0.000 1.233 29 P CA 0.127 63.305 63.100 0.130 0.000 0.764 29 P CB 0.276 32.032 31.700 0.094 0.000 0.825 30 T N 0.608 115.253 114.554 0.151 0.000 2.912 30 T HA 0.662 5.009 4.350 -0.006 0.000 0.288 30 T C 0.163 174.962 174.700 0.164 0.000 1.030 30 T CA -0.876 61.301 62.100 0.128 0.000 1.020 30 T CB 0.938 69.806 68.868 0.001 0.000 1.056 30 T HN 0.276 nan 8.240 nan 0.000 0.480 31 F N 0.716 120.691 119.950 0.041 0.000 2.382 31 F HA 0.689 5.213 4.527 -0.006 0.000 0.331 31 F C -2.328 173.446 175.800 -0.043 0.000 1.121 31 F CA -2.747 55.258 58.000 0.007 0.000 1.183 31 F CB -0.384 38.541 39.000 -0.125 0.000 1.207 31 F HN 0.341 nan 8.300 nan 0.000 0.555 32 P HA 0.242 nan 4.420 nan 0.000 0.275 32 P C -0.884 176.342 177.300 -0.123 0.000 1.227 32 P CA -0.300 62.775 63.100 -0.042 0.000 0.781 32 P CB 1.064 32.840 31.700 0.127 0.000 0.906 33 A N 3.601 126.302 122.820 -0.197 0.000 2.477 33 A HA 0.136 4.453 4.320 -0.006 0.000 0.246 33 A C 0.361 177.971 177.584 0.043 0.000 1.078 33 A CA -0.396 51.556 52.037 -0.141 0.000 0.770 33 A CB -0.455 18.463 19.000 -0.137 0.000 1.011 33 A HN 0.625 nan 8.150 nan 0.000 0.494 34 L N 2.465 123.770 121.223 0.137 0.000 2.693 34 L HA 0.233 4.570 4.340 -0.006 0.000 0.292 34 L C 1.485 178.427 176.870 0.120 0.000 1.243 34 L CA 2.371 57.320 54.840 0.182 0.000 0.903 34 L CB -0.218 41.951 42.059 0.183 0.000 1.160 34 L HN 1.626 nan 8.230 nan 0.000 0.496 35 G N 1.674 110.554 108.800 0.134 0.000 2.176 35 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.253 35 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.253 35 G C 0.309 175.249 174.900 0.068 0.000 0.979 35 G CA 0.549 45.701 45.100 0.087 0.000 0.641 35 G HN 1.153 nan 8.290 nan 0.000 0.530 36 T N -1.232 113.372 114.554 0.083 0.000 2.916 36 T HA 0.799 5.145 4.350 -0.006 0.000 0.292 36 T C -0.364 174.432 174.700 0.159 0.000 1.055 36 T CA -0.383 61.729 62.100 0.019 0.000 1.009 36 T CB 2.374 71.191 68.868 -0.086 0.000 1.118 36 T HN 1.467 nan 8.240 nan 0.000 0.497 37 F N -0.318 119.688 119.950 0.094 0.000 2.522 37 F HA 0.849 5.372 4.527 -0.006 0.000 0.324 37 F C -0.325 175.556 175.800 0.136 0.000 1.077 37 F CA -1.117 56.995 58.000 0.188 0.000 0.944 37 F CB 1.509 40.611 39.000 0.170 0.000 1.175 37 F HN 0.549 nan 8.300 nan 0.000 0.468 38 S N 2.705 118.622 115.700 0.362 0.000 2.541 38 S HA 0.530 4.996 4.470 -0.006 0.000 0.283 38 S C -0.653 174.082 174.600 0.226 0.000 1.196 38 S CA -0.812 57.481 58.200 0.155 0.000 1.062 38 S CB 0.964 64.239 63.200 0.124 0.000 1.009 38 S HN 0.719 nan 8.310 nan 0.000 0.502 39 R N 2.421 122.901 120.500 -0.033 0.000 2.561 39 R HA 0.366 4.703 4.340 -0.006 0.000 0.297 39 R C -1.986 174.053 176.300 -0.435 0.000 0.969 39 R CA -0.417 55.547 56.100 -0.227 0.000 0.879 39 R CB 0.858 31.074 30.300 -0.140 0.000 1.178 39 R HN 0.623 nan 8.270 nan 0.000 0.445 40 Y N 1.516 121.603 120.300 -0.354 0.000 2.360 40 Y HA 0.345 4.891 4.550 -0.006 0.000 0.337 40 Y C 0.111 175.947 175.900 -0.107 0.000 1.039 40 Y CA -0.479 57.499 58.100 -0.203 0.000 1.109 40 Y CB 1.835 40.145 38.460 -0.251 0.000 1.201 40 Y HN 0.493 nan 8.280 nan 0.000 0.458 41 E N 1.665 121.934 120.200 0.115 0.000 2.246 41 E HA 0.562 4.909 4.350 -0.006 0.000 0.266 41 E C -1.504 175.264 176.600 0.280 0.000 0.880 41 E CA -0.465 55.993 56.400 0.097 0.000 0.762 41 E CB 1.203 30.811 29.700 -0.153 0.000 1.180 41 E HN 0.622 nan 8.360 nan 0.000 0.416 42 S N 2.009 117.944 115.700 0.392 0.000 2.500 42 S HA 0.609 5.076 4.470 -0.006 0.000 0.301 42 S C -0.596 174.215 174.600 0.353 0.000 1.092 42 S CA -0.700 57.731 58.200 0.386 0.000 1.030 42 S CB 1.799 65.333 63.200 0.557 0.000 1.031 42 S HN 0.650 nan 8.310 nan 0.000 0.483 43 T N -0.776 113.833 114.554 0.092 0.000 2.883 43 T HA 0.488 4.835 4.350 -0.006 0.000 0.296 43 T C 0.737 174.845 174.700 -0.986 0.000 1.117 43 T CA -0.910 61.017 62.100 -0.287 0.000 1.006 43 T CB 1.629 70.430 68.868 -0.111 0.000 1.191 43 T HN 0.434 nan 8.240 nan 0.000 0.508 44 R N 0.627 120.297 120.500 -1.385 0.000 2.092 44 R HA -0.077 4.259 4.340 -0.006 0.000 0.231 44 R C 2.285 178.268 176.300 -0.529 0.000 1.119 44 R CA 2.041 57.327 56.100 -1.356 0.000 0.970 44 R CB -0.759 28.821 30.300 -1.200 0.000 0.864 44 R HN 0.838 nan 8.270 nan 0.000 0.440 45 S N -1.290 114.206 115.700 -0.341 0.000 2.440 45 S HA -0.033 4.433 4.470 -0.006 0.000 0.238 45 S C 1.333 175.851 174.600 -0.138 0.000 1.010 45 S CA 1.075 59.170 58.200 -0.175 0.000 0.972 45 S CB 0.123 63.257 63.200 -0.109 0.000 0.774 45 S HN 0.579 nan 8.310 nan 0.000 0.501 46 G N 0.408 109.109 108.800 -0.165 0.000 2.276 46 G HA2 -0.086 3.871 3.960 -0.006 0.000 0.177 46 G HA3 -0.086 3.871 3.960 -0.006 0.000 0.177 46 G C -0.105 174.750 174.900 -0.074 0.000 1.017 46 G CA -0.782 44.257 45.100 -0.102 0.000 0.750 46 G HN 0.399 nan 8.290 nan 0.000 0.506 47 R N 0.477 120.938 120.500 -0.066 0.000 2.543 47 R HA 0.508 4.844 4.340 -0.006 0.000 0.277 47 R C -0.283 176.014 176.300 -0.005 0.000 1.074 47 R CA -0.128 55.958 56.100 -0.022 0.000 1.076 47 R CB 0.525 30.830 30.300 0.009 0.000 0.993 47 R HN 0.002 nan 8.270 nan 0.000 0.459 48 R N 3.641 124.121 120.500 -0.033 0.000 2.412 48 R HA 0.187 4.523 4.340 -0.006 0.000 0.304 48 R C 0.079 176.437 176.300 0.096 0.000 1.066 48 R CA -0.648 55.384 56.100 -0.112 0.000 0.923 48 R CB 1.038 31.066 30.300 -0.454 0.000 1.156 48 R HN 0.769 nan 8.270 nan 0.000 0.513 49 M N 0.704 120.474 119.600 0.282 0.000 2.140 49 M HA -0.270 4.207 4.480 -0.006 0.000 0.191 49 M C 0.200 176.776 176.300 0.461 0.000 0.454 49 M CA 1.184 56.744 55.300 0.434 0.000 0.403 49 M CB -0.939 32.014 32.600 0.588 0.000 1.031 49 M HN 0.484 nan 8.290 nan 0.000 0.937 50 E N 1.123 121.461 120.200 0.229 0.000 2.313 50 E HA 0.416 4.762 4.350 -0.006 0.000 0.276 50 E C -0.749 175.827 176.600 -0.040 0.000 1.031 50 E CA -0.700 55.762 56.400 0.103 0.000 0.857 50 E CB 0.926 30.648 29.700 0.036 0.000 1.040 50 E HN 0.388 nan 8.360 nan 0.000 0.408 51 L N 4.278 125.419 121.223 -0.136 0.000 2.292 51 L HA 0.361 4.697 4.340 -0.006 0.000 0.284 51 L C -0.719 176.001 176.870 -0.250 0.000 1.065 51 L CA 0.191 54.793 54.840 -0.396 0.000 0.806 51 L CB 1.287 43.069 42.059 -0.462 0.000 1.175 51 L HN 0.657 nan 8.230 nan 0.000 0.431 52 S N 5.260 120.796 115.700 -0.273 0.000 2.740 52 S HA 0.817 5.284 4.470 -0.006 0.000 0.300 52 S C -0.700 173.771 174.600 -0.216 0.000 1.147 52 S CA -0.957 57.129 58.200 -0.190 0.000 0.871 52 S CB 1.714 64.840 63.200 -0.124 0.000 1.173 52 S HN 0.805 nan 8.310 nan 0.000 0.510 53 M N 0.777 120.234 119.600 -0.238 0.000 2.501 53 M HA 0.705 5.181 4.480 -0.006 0.000 0.293 53 M C -0.928 175.045 176.300 -0.545 0.000 1.192 53 M CA -0.049 55.028 55.300 -0.372 0.000 0.886 53 M CB 1.575 34.018 32.600 -0.262 0.000 1.710 53 M HN 1.140 nan 8.290 nan 0.000 0.457 54 G N 3.127 111.247 108.800 -1.133 0.000 2.766 54 G HA2 0.835 4.791 3.960 -0.006 0.000 0.288 54 G HA3 0.835 4.791 3.960 -0.006 0.000 0.288 54 G C -3.330 171.104 174.900 -0.777 0.000 1.408 54 G CA -0.947 43.555 45.100 -0.996 0.000 0.852 54 G HN 0.461 nan 8.290 nan 0.000 0.487 55 P HA 0.417 nan 4.420 nan 0.000 0.284 55 P C -0.482 176.933 177.300 0.191 0.000 1.253 55 P CA -0.342 62.742 63.100 -0.027 0.000 0.800 55 P CB 1.589 33.298 31.700 0.015 0.000 0.961 56 I N 3.088 123.745 120.570 0.144 0.000 2.301 56 I HA 0.158 4.324 4.170 -0.006 0.000 0.292 56 I C 1.022 177.194 176.117 0.091 0.000 1.046 56 I CA -0.335 61.035 61.300 0.117 0.000 1.282 56 I CB 0.325 38.339 38.000 0.024 0.000 1.409 56 I HN 0.193 nan 8.210 nan 0.000 0.484 57 Q N 4.543 124.417 119.800 0.122 0.000 2.212 57 Q HA 0.510 4.847 4.340 -0.006 0.000 0.238 57 Q C 0.671 176.795 176.000 0.206 0.000 0.955 57 Q CA -0.624 55.257 55.803 0.130 0.000 0.906 57 Q CB 1.672 30.475 28.738 0.108 0.000 1.215 57 Q HN 0.770 nan 8.270 nan 0.000 0.478 58 A N 1.354 124.274 122.820 0.166 0.000 2.095 58 A HA 0.075 4.391 4.320 -0.006 0.000 0.212 58 A C 0.269 178.017 177.584 0.274 0.000 1.162 58 A CA 0.560 52.719 52.037 0.204 0.000 0.753 58 A CB 0.151 19.219 19.000 0.113 0.000 0.840 58 A HN 0.634 nan 8.150 nan 0.000 0.468 59 N N -0.884 117.877 118.700 0.101 0.000 2.381 59 N HA 0.486 5.223 4.740 -0.006 0.000 0.294 59 N C -1.143 174.053 175.510 -0.523 0.000 1.216 59 N CA -0.407 52.572 53.050 -0.119 0.000 0.803 59 N CB 1.150 39.585 38.487 -0.087 0.000 1.372 59 N HN 0.353 nan 8.380 nan 0.000 0.500 60 H N -0.671 117.879 119.070 -0.868 0.000 3.026 60 H HA 0.397 4.949 4.556 -0.006 0.000 0.352 60 H C -1.566 173.504 175.328 -0.430 0.000 1.090 60 H CA -0.494 55.070 56.048 -0.807 0.000 1.268 60 H CB 1.200 30.131 29.762 -1.384 0.000 1.816 60 H HN 0.677 nan 8.280 nan 0.000 0.518 61 T N 1.855 115.876 114.554 -0.889 0.000 2.908 61 T HA 0.763 5.110 4.350 -0.006 0.000 0.290 61 T C 0.137 174.378 174.700 -0.764 0.000 1.034 61 T CA -0.214 61.488 62.100 -0.664 0.000 1.010 61 T CB 2.141 70.815 68.868 -0.322 0.000 1.068 61 T HN 1.010 nan 8.240 nan 0.000 0.481 62 G N 0.620 109.156 108.800 -0.442 0.000 2.317 62 G HA2 0.316 4.272 3.960 -0.006 0.000 0.445 62 G HA3 0.316 4.272 3.960 -0.006 0.000 0.445 62 G C 0.038 174.880 174.900 -0.096 0.000 1.486 62 G CA -0.033 44.928 45.100 -0.231 0.000 0.991 62 G HN 1.517 nan 8.290 nan 0.000 0.660 63 T N -1.279 113.252 114.554 -0.038 0.000 3.251 63 T HA 0.575 4.921 4.350 -0.006 0.000 0.259 63 T C 1.160 175.875 174.700 0.024 0.000 0.998 63 T CA 0.946 63.045 62.100 -0.002 0.000 0.905 63 T CB 0.323 69.185 68.868 -0.010 0.000 1.067 63 T HN 1.590 nan 8.240 nan 0.000 0.569 64 G N 1.215 110.046 108.800 0.051 0.000 2.547 64 G HA2 0.547 4.503 3.960 -0.006 0.000 0.291 64 G HA3 0.547 4.503 3.960 -0.006 0.000 0.291 64 G C -0.433 174.501 174.900 0.056 0.000 1.211 64 G CA -1.011 44.121 45.100 0.052 0.000 0.950 64 G HN 0.480 nan 8.290 nan 0.000 0.504 65 L N -0.231 121.007 121.223 0.025 0.000 2.499 65 L HA 0.466 4.802 4.340 -0.006 0.000 0.273 65 L C -0.379 176.484 176.870 -0.012 0.000 1.195 65 L CA -0.149 54.696 54.840 0.009 0.000 0.882 65 L CB 0.828 42.884 42.059 -0.005 0.000 1.133 65 L HN 0.345 nan 8.230 nan 0.000 0.483 66 L N 6.182 127.402 121.223 -0.005 0.000 2.376 66 L HA 0.547 4.884 4.340 -0.006 0.000 0.275 66 L C -1.402 175.453 176.870 -0.025 0.000 0.987 66 L CA -0.272 54.550 54.840 -0.030 0.000 0.828 66 L CB 1.480 43.552 42.059 0.022 0.000 1.249 66 L HN 0.545 nan 8.230 nan 0.000 0.409 67 L N 4.807 125.997 121.223 -0.055 0.000 2.272 67 L HA 0.560 4.897 4.340 -0.006 0.000 0.289 67 L C -0.245 176.604 176.870 -0.036 0.000 1.032 67 L CA -0.406 54.413 54.840 -0.036 0.000 0.810 67 L CB 1.484 43.518 42.059 -0.042 0.000 1.205 67 L HN 0.588 nan 8.230 nan 0.000 0.422 68 T N 3.973 118.521 114.554 -0.010 0.000 2.770 68 T HA 0.353 4.699 4.350 -0.006 0.000 0.283 68 T C -0.232 174.475 174.700 0.012 0.000 0.988 68 T CA -0.488 61.602 62.100 -0.015 0.000 0.957 68 T CB 1.575 70.439 68.868 -0.005 0.000 0.930 68 T HN 0.224 nan 8.240 nan 0.000 0.443 69 L N 3.870 125.107 121.223 0.023 0.000 2.455 69 L HA 0.185 4.522 4.340 -0.006 0.000 0.272 69 L C 0.325 177.218 176.870 0.038 0.000 1.174 69 L CA 0.613 55.489 54.840 0.061 0.000 0.869 69 L CB 0.383 42.514 42.059 0.121 0.000 1.130 69 L HN 0.625 nan 8.230 nan 0.000 0.474 70 Q N 7.244 127.072 119.800 0.047 0.000 2.730 70 Q HA 0.251 4.588 4.340 -0.006 0.000 0.244 70 Q C -1.554 174.456 176.000 0.017 0.000 1.176 70 Q CA -1.557 54.266 55.803 0.032 0.000 1.024 70 Q CB 0.827 29.591 28.738 0.044 0.000 1.215 70 Q HN 0.524 nan 8.270 nan 0.000 0.542 71 P HA -0.169 nan 4.420 nan 0.000 0.222 71 P C 0.315 177.596 177.300 -0.033 0.000 1.147 71 P CA 1.157 64.253 63.100 -0.007 0.000 0.790 71 P CB 0.536 32.234 31.700 -0.002 0.000 0.780 72 E N -0.825 119.350 120.200 -0.042 0.000 2.481 72 E HA 0.085 4.432 4.350 -0.006 0.000 0.198 72 E C 0.585 177.114 176.600 -0.118 0.000 1.027 72 E CA 0.113 56.474 56.400 -0.066 0.000 0.900 72 E CB 0.051 29.723 29.700 -0.046 0.000 0.993 72 E HN 0.450 nan 8.360 nan 0.000 0.482 73 Q N 1.540 121.256 119.800 -0.139 0.000 2.503 73 Q HA 0.171 4.508 4.340 -0.006 0.000 0.227 73 Q C -0.504 175.193 176.000 -0.505 0.000 1.109 73 Q CA 0.014 55.633 55.803 -0.307 0.000 0.922 73 Q CB 0.570 29.214 28.738 -0.156 0.000 1.249 73 Q HN -0.125 nan 8.270 nan 0.000 0.530 74 K N 2.683 122.764 120.400 -0.532 0.000 2.185 74 K HA 0.393 4.710 4.320 -0.006 0.000 0.269 74 K C -0.631 175.637 176.600 -0.553 0.000 0.987 74 K CA -0.110 55.953 56.287 -0.373 0.000 0.865 74 K CB 1.154 33.552 32.500 -0.169 0.000 1.090 74 K HN 0.280 nan 8.250 nan 0.000 0.450 75 F N 0.405 120.366 119.950 0.019 0.000 3.084 75 F HA 0.117 4.641 4.527 -0.006 0.000 0.232 75 F C 0.844 176.671 175.800 0.045 0.000 1.511 75 F CA -0.783 57.236 58.000 0.032 0.000 0.942 75 F CB -0.004 38.991 39.000 -0.008 0.000 1.935 75 F HN 0.370 nan 8.300 nan 0.000 0.403 76 Q N 2.542 122.517 119.800 0.292 0.000 2.364 76 Q HA 0.162 4.498 4.340 -0.006 0.000 0.267 76 Q C -1.161 174.918 176.000 0.130 0.000 0.999 76 Q CA 0.037 55.945 55.803 0.175 0.000 0.886 76 Q CB 0.876 29.697 28.738 0.138 0.000 1.243 76 Q HN 0.456 nan 8.270 nan 0.000 0.415 77 K N 1.692 122.154 120.400 0.103 0.000 2.218 77 K HA 0.331 4.647 4.320 -0.006 0.000 0.276 77 K C -0.583 176.053 176.600 0.060 0.000 1.022 77 K CA -0.653 55.679 56.287 0.075 0.000 0.946 77 K CB 1.499 34.036 32.500 0.063 0.000 1.000 77 K HN 0.448 nan 8.250 nan 0.000 0.468 78 V N 3.696 123.634 119.914 0.040 0.000 2.498 78 V HA 0.012 4.128 4.120 -0.006 0.000 0.279 78 V C 1.246 177.313 176.094 -0.044 0.000 1.048 78 V CA 0.023 62.323 62.300 0.001 0.000 0.967 78 V CB 1.266 33.108 31.823 0.032 0.000 0.988 78 V HN 0.750 nan 8.190 nan 0.000 0.473 79 K N 3.913 124.266 120.400 -0.078 0.000 2.098 79 K HA 0.343 4.660 4.320 -0.006 0.000 0.203 79 K C 0.710 177.179 176.600 -0.220 0.000 1.051 79 K CA 1.396 57.580 56.287 -0.172 0.000 0.957 79 K CB -0.006 32.361 32.500 -0.222 0.000 0.738 79 K HN 1.011 nan 8.250 nan 0.000 0.447 80 G N -1.982 106.658 108.800 -0.268 0.000 2.340 80 G HA2 0.216 4.173 3.960 -0.006 0.000 0.282 80 G HA3 0.216 4.173 3.960 -0.006 0.000 0.282 80 G C -1.543 173.018 174.900 -0.565 0.000 1.312 80 G CA -0.787 44.146 45.100 -0.277 0.000 0.942 80 G HN 0.033 nan 8.290 nan 0.000 0.495 81 F N -0.294 119.624 119.950 -0.054 0.000 2.601 81 F HA 0.849 5.373 4.527 -0.006 0.000 0.309 81 F C 0.778 176.311 175.800 -0.446 0.000 1.089 81 F CA 0.443 58.353 58.000 -0.150 0.000 0.940 81 F CB 2.240 41.174 39.000 -0.110 0.000 1.273 81 F HN 1.385 nan 8.300 nan 0.000 0.450 82 G N -0.097 108.396 108.800 -0.513 0.000 2.393 82 G HA2 0.596 4.553 3.960 -0.006 0.000 0.264 82 G HA3 0.596 4.553 3.960 -0.006 0.000 0.264 82 G C -1.191 173.343 174.900 -0.609 0.000 1.221 82 G CA 0.022 44.457 45.100 -1.109 0.000 0.912 82 G HN 1.155 nan 8.290 nan 0.000 0.483 83 G N -1.596 107.066 108.800 -0.229 0.000 2.682 83 G HA2 0.768 4.725 3.960 -0.006 0.000 0.303 83 G HA3 0.768 4.725 3.960 -0.006 0.000 0.303 83 G C -1.114 173.852 174.900 0.109 0.000 1.341 83 G CA 0.516 45.615 45.100 -0.003 0.000 0.784 83 G HN 1.777 nan 8.290 nan 0.000 0.497 84 A N -0.316 122.588 122.820 0.140 0.000 2.290 84 A HA 0.638 4.955 4.320 -0.006 0.000 0.310 84 A C -0.116 177.505 177.584 0.063 0.000 1.202 84 A CA -0.555 51.586 52.037 0.173 0.000 0.837 84 A CB 1.202 20.398 19.000 0.327 0.000 1.139 84 A HN 0.667 nan 8.150 nan 0.000 0.509 85 M N 3.850 123.516 119.600 0.110 0.000 3.213 85 M HA 0.199 4.676 4.480 -0.006 0.000 0.275 85 M C 0.645 176.963 176.300 0.029 0.000 1.424 85 M CA -0.313 55.029 55.300 0.071 0.000 1.561 85 M CB -0.966 31.703 32.600 0.115 0.000 1.109 85 M HN 0.763 nan 8.290 nan 0.000 0.552 86 T N -1.117 113.375 114.554 -0.105 0.000 2.788 86 T HA 0.250 4.596 4.350 -0.006 0.000 0.287 86 T C 0.932 175.603 174.700 -0.049 0.000 1.007 86 T CA -0.756 61.252 62.100 -0.153 0.000 1.005 86 T CB 0.719 69.336 68.868 -0.418 0.000 1.012 86 T HN 0.475 nan 8.240 nan 0.000 0.530 87 D N 1.075 121.472 120.400 -0.005 0.000 2.126 87 D HA -0.171 4.465 4.640 -0.006 0.000 0.190 87 D C 2.395 178.714 176.300 0.032 0.000 1.001 87 D CA 1.967 55.996 54.000 0.048 0.000 0.841 87 D CB -0.895 39.959 40.800 0.090 0.000 0.949 87 D HN 0.746 nan 8.370 nan 0.000 0.446 88 A N 1.138 123.979 122.820 0.036 0.000 1.883 88 A HA -0.131 4.186 4.320 -0.006 0.000 0.217 88 A C 2.366 179.946 177.584 -0.006 0.000 1.186 88 A CA 2.847 54.917 52.037 0.055 0.000 0.624 88 A CB -0.891 18.221 19.000 0.186 0.000 0.822 88 A HN 0.272 nan 8.150 nan 0.000 0.444 89 A N -0.323 122.452 122.820 -0.076 0.000 1.902 89 A HA 0.157 4.474 4.320 -0.006 0.000 0.217 89 A C 2.530 180.107 177.584 -0.012 0.000 1.181 89 A CA 2.207 54.208 52.037 -0.060 0.000 0.623 89 A CB -1.077 17.867 19.000 -0.094 0.000 0.818 89 A HN 1.126 nan 8.150 nan 0.000 0.443 90 A N -0.331 122.488 122.820 -0.001 0.000 1.883 90 A HA -0.072 4.244 4.320 -0.006 0.000 0.217 90 A C 2.152 179.743 177.584 0.011 0.000 1.186 90 A CA 1.822 53.867 52.037 0.013 0.000 0.624 90 A CB -0.677 18.339 19.000 0.026 0.000 0.822 90 A HN 0.857 nan 8.150 nan 0.000 0.444 91 L N 0.348 121.581 121.223 0.016 0.000 2.083 91 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 91 L C 1.820 178.698 176.870 0.013 0.000 1.083 91 L CA 2.266 57.117 54.840 0.018 0.000 0.752 91 L CB -0.751 41.327 42.059 0.030 0.000 0.899 91 L HN 0.339 nan 8.230 nan 0.000 0.433 92 N N 0.119 118.825 118.700 0.011 0.000 2.106 92 N HA -0.157 4.579 4.740 -0.006 0.000 0.188 92 N C 1.985 177.490 175.510 -0.009 0.000 1.029 92 N CA 1.960 55.013 53.050 0.005 0.000 0.848 92 N CB -0.323 38.167 38.487 0.005 0.000 1.007 92 N HN 0.682 nan 8.380 nan 0.000 0.423 93 I N -0.440 120.119 120.570 -0.019 0.000 2.439 93 I HA -0.077 4.089 4.170 -0.006 0.000 0.251 93 I C 1.634 177.736 176.117 -0.026 0.000 1.139 93 I CA 1.135 62.408 61.300 -0.044 0.000 1.438 93 I CB -0.152 37.817 38.000 -0.052 0.000 1.085 93 I HN -0.070 nan 8.210 nan 0.000 0.427 94 L N 1.051 122.269 121.223 -0.009 0.000 2.552 94 L HA 0.138 4.474 4.340 -0.006 0.000 0.227 94 L C 2.640 179.511 176.870 0.002 0.000 1.146 94 L CA 0.683 55.522 54.840 -0.003 0.000 0.858 94 L CB -0.539 41.520 42.059 0.000 0.000 0.969 94 L HN 0.376 nan 8.230 nan 0.000 0.451 95 A N -0.268 122.555 122.820 0.004 0.000 2.119 95 A HA 0.124 4.441 4.320 -0.006 0.000 0.216 95 A C 1.168 178.760 177.584 0.013 0.000 1.152 95 A CA 0.131 52.173 52.037 0.009 0.000 0.708 95 A CB -0.219 18.788 19.000 0.012 0.000 0.805 95 A HN 0.229 nan 8.150 nan 0.000 0.460 96 L N 1.257 122.487 121.223 0.012 0.000 2.473 96 L HA 0.147 4.484 4.340 -0.006 0.000 0.268 96 L C 1.113 177.997 176.870 0.023 0.000 1.215 96 L CA -0.349 54.506 54.840 0.026 0.000 0.823 96 L CB 0.631 42.711 42.059 0.036 0.000 1.099 96 L HN 0.412 nan 8.230 nan 0.000 0.483 97 S N 0.999 116.718 115.700 0.031 0.000 2.573 97 S HA 0.117 4.583 4.470 -0.006 0.000 0.277 97 S C -1.857 172.759 174.600 0.028 0.000 1.346 97 S CA -1.077 57.139 58.200 0.026 0.000 1.034 97 S CB 0.735 63.951 63.200 0.026 0.000 0.879 97 S HN 0.427 nan 8.310 nan 0.000 0.528 98 P HA -0.049 nan 4.420 nan 0.000 0.217 98 P C -1.598 175.718 177.300 0.028 0.000 1.148 98 P CA 1.292 64.404 63.100 0.020 0.000 0.828 98 P CB -1.086 30.622 31.700 0.014 0.000 0.783 99 P HA -0.053 nan 4.420 nan 0.000 0.218 99 P C 1.438 178.780 177.300 0.070 0.000 1.152 99 P CA 1.497 64.622 63.100 0.042 0.000 0.826 99 P CB -0.536 31.186 31.700 0.037 0.000 0.790 100 A N 0.034 122.908 122.820 0.089 0.000 1.877 100 A HA -0.267 4.049 4.320 -0.006 0.000 0.216 100 A C 2.262 179.917 177.584 0.119 0.000 1.186 100 A CA 1.696 53.838 52.037 0.175 0.000 0.620 100 A CB -1.467 17.640 19.000 0.179 0.000 0.822 100 A HN 0.146 nan 8.150 nan 0.000 0.443 101 Q N -0.105 119.713 119.800 0.030 0.000 2.062 101 Q HA -0.236 4.100 4.340 -0.006 0.000 0.209 101 Q C 1.960 177.945 176.000 -0.023 0.000 0.996 101 Q CA 1.774 57.557 55.803 -0.034 0.000 0.859 101 Q CB -0.332 28.399 28.738 -0.012 0.000 0.920 101 Q HN 0.657 nan 8.270 nan 0.000 0.415 102 N N 0.495 119.207 118.700 0.020 0.000 2.104 102 N HA -0.141 4.595 4.740 -0.006 0.000 0.190 102 N C 1.861 177.403 175.510 0.053 0.000 1.024 102 N CA 1.090 54.162 53.050 0.037 0.000 0.853 102 N CB -0.324 38.185 38.487 0.038 0.000 1.008 102 N HN 0.242 nan 8.380 nan 0.000 0.424 103 L N 0.637 121.912 121.223 0.086 0.000 2.046 103 L HA -0.122 4.214 4.340 -0.006 0.000 0.208 103 L C 2.439 179.385 176.870 0.126 0.000 1.077 103 L CA 0.736 55.663 54.840 0.144 0.000 0.747 103 L CB -0.463 41.736 42.059 0.233 0.000 0.896 103 L HN 0.143 nan 8.230 nan 0.000 0.432 104 L N -0.260 120.904 121.223 -0.098 0.000 2.017 104 L HA -0.229 4.108 4.340 -0.006 0.000 0.208 104 L C 2.487 179.266 176.870 -0.151 0.000 1.073 104 L CA 1.365 55.887 54.840 -0.530 0.000 0.745 104 L CB -0.075 41.399 42.059 -0.974 0.000 0.894 104 L HN 0.186 nan 8.230 nan 0.000 0.432 105 L N -0.614 120.622 121.223 0.023 0.000 2.141 105 L HA -0.218 4.118 4.340 -0.006 0.000 0.209 105 L C 2.562 179.608 176.870 0.292 0.000 1.094 105 L CA 1.156 56.149 54.840 0.254 0.000 0.763 105 L CB -0.483 41.683 42.059 0.177 0.000 0.908 105 L HN 0.227 nan 8.230 nan 0.000 0.437 106 K N -0.259 120.231 120.400 0.150 0.000 2.097 106 K HA -0.102 4.214 4.320 -0.006 0.000 0.205 106 K C 2.288 178.954 176.600 0.109 0.000 1.050 106 K CA 1.415 57.784 56.287 0.137 0.000 0.938 106 K CB -0.082 32.474 32.500 0.094 0.000 0.718 106 K HN 0.170 nan 8.250 nan 0.000 0.442 107 S N 0.208 115.934 115.700 0.043 0.000 2.387 107 S HA -0.180 4.287 4.470 -0.006 0.000 0.230 107 S C 1.697 176.317 174.600 0.033 0.000 1.035 107 S CA 1.398 59.607 58.200 0.015 0.000 1.014 107 S CB -0.260 62.805 63.200 -0.225 0.000 0.836 107 S HN 0.368 nan 8.310 nan 0.000 0.466 108 Y N -1.455 118.755 120.300 -0.149 0.000 2.441 108 Y HA 0.212 4.759 4.550 -0.005 0.000 0.288 108 Y C 1.543 176.987 175.900 -0.760 0.000 1.118 108 Y CA 0.251 57.895 58.100 -0.761 0.000 1.215 108 Y CB 0.231 37.973 38.460 -1.196 0.000 1.118 108 Y HN 0.192 nan 8.280 nan 0.000 0.547 109 F N -1.310 118.727 119.950 0.145 0.000 2.694 109 F HA 0.115 4.639 4.527 -0.006 0.000 0.292 109 F C 1.351 177.204 175.800 0.089 0.000 1.121 109 F CA -0.212 57.867 58.000 0.133 0.000 1.352 109 F CB 0.116 39.196 39.000 0.133 0.000 1.107 109 F HN -0.237 nan 8.300 nan 0.000 0.597 110 S N 0.711 116.530 115.700 0.198 0.000 2.652 110 S HA 0.099 4.566 4.470 -0.006 0.000 0.270 110 S C 1.192 175.840 174.600 0.081 0.000 1.243 110 S CA -0.322 57.961 58.200 0.138 0.000 0.999 110 S CB 1.258 64.535 63.200 0.128 0.000 0.973 110 S HN 0.427 nan 8.310 nan 0.000 0.544 111 E N 0.925 121.162 120.200 0.062 0.000 2.268 111 E HA -0.128 4.219 4.350 -0.006 0.000 0.195 111 E C 0.998 177.629 176.600 0.051 0.000 0.995 111 E CA 1.395 57.807 56.400 0.020 0.000 0.836 111 E CB -0.369 29.346 29.700 0.026 0.000 0.763 111 E HN 0.858 nan 8.360 nan 0.000 0.491 112 E N 0.794 121.065 120.200 0.119 0.000 2.476 112 E HA 0.174 4.521 4.350 -0.006 0.000 0.191 112 E C 0.796 177.597 176.600 0.336 0.000 1.064 112 E CA 0.218 56.747 56.400 0.215 0.000 0.866 112 E CB 0.764 30.554 29.700 0.149 0.000 0.952 112 E HN 0.384 nan 8.360 nan 0.000 0.492 113 G N 1.317 110.265 108.800 0.246 0.000 3.356 113 G HA2 0.351 4.307 3.960 -0.006 0.000 0.178 113 G HA3 0.351 4.307 3.960 -0.006 0.000 0.178 113 G C 0.407 175.370 174.900 0.105 0.000 1.130 113 G CA -0.582 44.685 45.100 0.279 0.000 0.800 113 G HN 0.200 nan 8.290 nan 0.000 0.669 114 I N -1.914 118.619 120.570 -0.062 0.000 3.927 114 I HA 0.516 4.683 4.170 -0.006 0.000 0.332 114 I C 1.115 177.113 176.117 -0.199 0.000 1.485 114 I CA 0.179 61.325 61.300 -0.256 0.000 1.131 114 I CB 0.460 38.197 38.000 -0.439 0.000 1.092 114 I HN 0.756 nan 8.210 nan 0.000 0.410 115 G N 1.520 110.254 108.800 -0.110 0.000 2.366 115 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.299 115 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.299 115 G C -0.049 174.929 174.900 0.129 0.000 1.020 115 G CA 0.015 45.106 45.100 -0.015 0.000 1.026 115 G HN 0.680 nan 8.290 nan 0.000 0.512 116 Y N 0.292 120.523 120.300 -0.115 0.000 2.610 116 Y HA 0.072 4.619 4.550 -0.006 0.000 0.332 116 Y C 1.621 177.585 175.900 0.107 0.000 1.201 116 Y CA 0.288 58.335 58.100 -0.088 0.000 1.465 116 Y CB 0.614 38.789 38.460 -0.475 0.000 1.283 116 Y HN 0.496 nan 8.280 nan 0.000 0.563 117 N N 3.612 122.431 118.700 0.198 0.000 2.240 117 N HA 0.145 4.881 4.740 -0.006 0.000 0.240 117 N C -1.046 174.509 175.510 0.075 0.000 1.277 117 N CA 0.188 53.326 53.050 0.146 0.000 0.873 117 N CB 0.387 38.915 38.487 0.069 0.000 1.222 117 N HN 0.357 nan 8.380 nan 0.000 0.507 118 I N 1.212 121.835 120.570 0.088 0.000 2.533 118 I HA 0.485 4.651 4.170 -0.006 0.000 0.290 118 I C -0.810 175.411 176.117 0.174 0.000 1.056 118 I CA -0.719 60.635 61.300 0.090 0.000 1.057 118 I CB 2.280 40.327 38.000 0.078 0.000 1.240 118 I HN -0.125 nan 8.210 nan 0.000 0.423 119 I N 5.115 125.808 120.570 0.205 0.000 2.478 119 I HA 0.387 4.554 4.170 -0.006 0.000 0.287 119 I C -0.112 176.157 176.117 0.253 0.000 1.042 119 I CA -0.578 60.857 61.300 0.225 0.000 1.067 119 I CB 2.363 40.468 38.000 0.176 0.000 1.233 119 I HN 0.512 nan 8.210 nan 0.000 0.431 120 R N 5.547 126.209 120.500 0.271 0.000 2.254 120 R HA 0.636 4.973 4.340 -0.006 0.000 0.318 120 R C -1.414 175.085 176.300 0.332 0.000 1.031 120 R CA -0.356 55.940 56.100 0.325 0.000 0.905 120 R CB 1.196 31.690 30.300 0.323 0.000 1.050 120 R HN 0.452 nan 8.270 nan 0.000 0.456 121 V N 7.533 127.672 119.914 0.375 0.000 2.376 121 V HA 0.324 4.441 4.120 -0.006 0.000 0.287 121 V C -2.228 174.037 176.094 0.284 0.000 1.015 121 V CA -2.226 60.287 62.300 0.355 0.000 0.834 121 V CB 1.604 33.727 31.823 0.500 0.000 1.001 121 V HN 0.830 nan 8.190 nan 0.000 0.428 122 P HA 0.210 nan 4.420 nan 0.000 0.268 122 P C -0.206 177.159 177.300 0.108 0.000 1.204 122 P CA 0.050 63.275 63.100 0.208 0.000 0.768 122 P CB 0.382 32.041 31.700 -0.069 0.000 0.842 123 M N 3.552 123.156 119.600 0.006 0.000 2.383 123 M HA 0.359 4.836 4.480 -0.006 0.000 0.337 123 M C 0.874 177.182 176.300 0.013 0.000 1.422 123 M CA 0.252 55.502 55.300 -0.084 0.000 1.333 123 M CB -0.686 31.671 32.600 -0.406 0.000 1.488 123 M HN 0.601 nan 8.290 nan 0.000 0.454 124 A N 1.859 124.622 122.820 -0.094 0.000 5.699 124 A HA -0.193 4.123 4.320 -0.006 0.000 0.280 124 A C 0.350 177.661 177.584 -0.456 0.000 2.071 124 A CA 0.723 52.476 52.037 -0.473 0.000 0.714 124 A CB -1.784 16.694 19.000 -0.870 0.000 1.162 124 A HN 0.873 nan 8.150 nan 0.000 0.363 125 S N -0.187 114.991 115.700 -0.870 0.000 2.632 125 S HA 0.678 5.144 4.470 -0.006 0.000 0.271 125 S C 0.401 174.718 174.600 -0.472 0.000 1.260 125 S CA 0.144 57.873 58.200 -0.785 0.000 1.010 125 S CB 0.894 63.392 63.200 -1.170 0.000 0.965 125 S HN 2.472 nan 8.310 nan 0.000 0.534 126 C N 0.073 119.107 119.300 -0.444 0.000 3.301 126 C HA 0.641 5.098 4.460 -0.006 0.000 0.367 126 C C 1.394 176.350 174.990 -0.057 0.000 1.980 126 C CA -0.054 58.680 59.018 -0.473 0.000 1.349 126 C CB 0.543 27.498 27.740 -1.309 0.000 2.412 126 C HN 0.877 nan 8.230 nan 0.000 0.451 127 D N 0.698 121.021 120.400 -0.129 0.000 2.182 127 D HA -0.162 4.474 4.640 -0.006 0.000 0.201 127 D C 0.634 176.703 176.300 -0.386 0.000 0.986 127 D CA 1.294 55.065 54.000 -0.382 0.000 0.847 127 D CB -0.503 39.494 40.800 -1.339 0.000 0.942 127 D HN 0.611 nan 8.370 nan 0.000 0.467 128 F N 1.235 121.102 119.950 -0.137 0.000 2.733 128 F HA 0.292 4.816 4.527 -0.006 0.000 0.344 128 F C 0.378 176.118 175.800 -0.100 0.000 1.179 128 F CA -0.079 57.835 58.000 -0.144 0.000 1.316 128 F CB 0.014 38.826 39.000 -0.314 0.000 1.577 128 F HN -0.237 nan 8.300 nan 0.000 0.591 129 S N 0.156 115.906 115.700 0.083 0.000 2.618 129 S HA 0.470 4.936 4.470 -0.006 0.000 0.277 129 S C 0.534 175.200 174.600 0.111 0.000 1.138 129 S CA -0.748 57.497 58.200 0.075 0.000 0.844 129 S CB 1.791 64.978 63.200 -0.021 0.000 1.127 129 S HN 0.364 nan 8.310 nan 0.000 0.474 130 I N -1.001 119.624 120.570 0.092 0.000 3.976 130 I HA 0.450 4.617 4.170 -0.006 0.000 0.337 130 I C 0.375 176.514 176.117 0.038 0.000 1.359 130 I CA -0.302 61.056 61.300 0.096 0.000 1.098 130 I CB -0.148 37.900 38.000 0.080 0.000 1.027 130 I HN 0.505 nan 8.210 nan 0.000 0.394 131 R N 0.549 121.021 120.500 -0.047 0.000 2.747 131 R HA 0.516 4.853 4.340 -0.006 0.000 0.272 131 R C -1.122 174.957 176.300 -0.368 0.000 1.032 131 R CA -0.424 55.571 56.100 -0.174 0.000 0.896 131 R CB 0.731 31.013 30.300 -0.030 0.000 1.253 131 R HN 0.071 nan 8.270 nan 0.000 0.461 132 T N -0.730 113.540 114.554 -0.473 0.000 2.779 132 T HA 0.666 5.013 4.350 -0.006 0.000 0.280 132 T C -0.664 173.900 174.700 -0.226 0.000 0.987 132 T CA -0.590 61.180 62.100 -0.550 0.000 0.966 132 T CB 0.569 68.993 68.868 -0.740 0.000 0.933 132 T HN 0.600 nan 8.240 nan 0.000 0.442 133 Y N -0.440 119.715 120.300 -0.242 0.000 2.609 133 Y HA 0.801 5.348 4.550 -0.006 0.000 0.336 133 Y C -0.329 175.458 175.900 -0.189 0.000 1.129 133 Y CA -1.165 56.827 58.100 -0.179 0.000 1.040 133 Y CB 1.024 39.388 38.460 -0.160 0.000 1.310 133 Y HN 0.881 nan 8.280 nan 0.000 0.460 134 T N -2.695 111.853 114.554 -0.010 0.000 2.858 134 T HA 0.393 4.740 4.350 -0.006 0.000 0.285 134 T C -0.267 174.422 174.700 -0.019 0.000 1.052 134 T CA -0.659 61.395 62.100 -0.076 0.000 1.009 134 T CB 0.872 69.762 68.868 0.037 0.000 1.241 134 T HN 0.737 nan 8.240 nan 0.000 0.542 135 Y N 0.041 120.426 120.300 0.142 0.000 2.561 135 Y HA 0.421 4.967 4.550 -0.006 0.000 0.291 135 Y C 1.696 177.438 175.900 -0.263 0.000 1.141 135 Y CA 0.156 58.051 58.100 -0.341 0.000 1.303 135 Y CB 0.227 37.990 38.460 -1.163 0.000 1.015 135 Y HN 0.775 nan 8.280 nan 0.000 0.547 136 A N -0.289 122.695 122.820 0.274 0.000 3.370 136 A HA 0.285 4.601 4.320 -0.006 0.000 0.295 136 A C -0.322 177.557 177.584 0.492 0.000 1.030 136 A CA -0.515 51.780 52.037 0.430 0.000 0.883 136 A CB -0.183 19.257 19.000 0.734 0.000 1.191 136 A HN 0.118 nan 8.150 nan 0.000 0.507 137 D N 0.489 121.074 120.400 0.308 0.000 2.340 137 D HA 0.023 4.660 4.640 -0.006 0.000 0.220 137 D C 0.290 176.725 176.300 0.224 0.000 1.039 137 D CA 0.776 54.947 54.000 0.285 0.000 0.866 137 D CB 0.302 41.193 40.800 0.151 0.000 0.913 137 D HN 0.390 nan 8.370 nan 0.000 0.523 138 T N 3.574 118.217 114.554 0.148 0.000 2.784 138 T HA 0.134 4.481 4.350 -0.006 0.000 0.291 138 T C -2.414 172.060 174.700 -0.376 0.000 0.942 138 T CA -1.038 61.031 62.100 -0.050 0.000 1.161 138 T CB 0.978 69.814 68.868 -0.054 0.000 0.885 138 T HN -0.052 nan 8.240 nan 0.000 0.534 139 P HA 0.089 nan 4.420 nan 0.000 0.263 139 P C 0.148 176.877 177.300 -0.951 0.000 1.195 139 P CA 0.313 63.036 63.100 -0.628 0.000 0.762 139 P CB 0.240 31.825 31.700 -0.192 0.000 0.799 140 D N 0.218 119.622 120.400 -1.661 0.000 3.017 140 D HA -0.174 4.462 4.640 -0.006 0.000 0.220 140 D C -0.090 175.391 176.300 -1.366 0.000 1.141 140 D CA 0.960 54.189 54.000 -1.286 0.000 0.848 140 D CB -1.689 38.914 40.800 -0.328 0.000 1.102 140 D HN 0.473 nan 8.370 nan 0.000 0.427 141 D N -0.402 118.910 120.400 -1.813 0.000 2.713 141 D HA 0.131 4.767 4.640 -0.006 0.000 0.229 141 D C 1.096 177.242 176.300 -0.257 0.000 1.136 141 D CA -0.317 53.260 54.000 -0.706 0.000 1.010 141 D CB -0.784 39.791 40.800 -0.376 0.000 1.084 141 D HN 0.129 nan 8.370 nan 0.000 0.495 142 F N 0.245 120.217 119.950 0.036 0.000 2.269 142 F HA -0.120 4.403 4.527 -0.006 0.000 0.301 142 F C 2.362 178.308 175.800 0.245 0.000 1.082 142 F CA 0.687 58.841 58.000 0.257 0.000 1.360 142 F CB 0.011 39.104 39.000 0.154 0.000 1.041 142 F HN 0.270 nan 8.300 nan 0.000 0.512 143 Q N 0.277 120.268 119.800 0.319 0.000 2.482 143 Q HA 0.024 4.361 4.340 -0.006 0.000 0.209 143 Q C 1.112 177.275 176.000 0.272 0.000 0.961 143 Q CA 0.359 56.318 55.803 0.260 0.000 0.945 143 Q CB -0.180 28.679 28.738 0.201 0.000 1.012 143 Q HN 0.525 nan 8.270 nan 0.000 0.515 144 L N 0.613 122.033 121.223 0.328 0.000 3.781 144 L HA -0.311 4.026 4.340 -0.006 0.000 0.426 144 L C 1.191 178.245 176.870 0.307 0.000 1.197 144 L CA 0.361 55.423 54.840 0.370 0.000 0.907 144 L CB -1.767 40.519 42.059 0.377 0.000 1.812 144 L HN 0.331 nan 8.230 nan 0.000 0.956 145 H N 0.737 119.912 119.070 0.175 0.000 2.387 145 H HA -0.033 4.520 4.556 -0.006 0.000 0.299 145 H C 1.675 177.091 175.328 0.146 0.000 1.090 145 H CA 2.129 58.257 56.048 0.132 0.000 1.332 145 H CB 0.266 30.079 29.762 0.085 0.000 1.386 145 H HN 0.478 nan 8.280 nan 0.000 0.516 146 N N 0.172 118.999 118.700 0.212 0.000 2.322 146 N HA -0.049 4.688 4.740 -0.006 0.000 0.216 146 N C -0.624 174.998 175.510 0.186 0.000 1.144 146 N CA -0.122 53.017 53.050 0.148 0.000 0.830 146 N CB -0.006 38.566 38.487 0.141 0.000 1.034 146 N HN 0.207 nan 8.380 nan 0.000 0.484 147 F N 2.909 122.919 119.950 0.101 0.000 2.578 147 F HA -0.014 4.509 4.527 -0.006 0.000 0.381 147 F C 0.704 176.539 175.800 0.058 0.000 1.069 147 F CA 0.010 58.071 58.000 0.102 0.000 1.231 147 F CB 0.430 39.465 39.000 0.058 0.000 1.086 147 F HN -0.056 nan 8.300 nan 0.000 0.564 148 S N 5.892 121.435 115.700 -0.262 0.000 2.565 148 S HA 0.617 5.084 4.470 -0.006 0.000 0.269 148 S C -1.359 173.169 174.600 -0.121 0.000 1.153 148 S CA -1.240 56.901 58.200 -0.099 0.000 0.835 148 S CB 1.146 64.344 63.200 -0.003 0.000 1.122 148 S HN 0.653 nan 8.310 nan 0.000 0.462 149 L N 2.541 123.752 121.223 -0.020 0.000 2.290 149 L HA 0.515 4.852 4.340 -0.006 0.000 0.284 149 L C -1.853 175.048 176.870 0.051 0.000 1.078 149 L CA -1.744 53.144 54.840 0.081 0.000 0.815 149 L CB 0.459 42.529 42.059 0.018 0.000 1.162 149 L HN 0.565 nan 8.230 nan 0.000 0.435 150 P HA 0.097 nan 4.420 nan 0.000 0.275 150 P C 0.229 177.464 177.300 -0.109 0.000 1.266 150 P CA -0.430 62.595 63.100 -0.126 0.000 0.793 150 P CB 0.919 32.379 31.700 -0.400 0.000 1.074 151 E N -0.090 120.035 120.200 -0.124 0.000 2.171 151 E HA -0.246 4.101 4.350 -0.006 0.000 0.197 151 E C 1.711 178.260 176.600 -0.084 0.000 0.997 151 E CA 1.514 57.859 56.400 -0.091 0.000 0.810 151 E CB -0.126 29.526 29.700 -0.081 0.000 0.738 151 E HN 0.505 nan 8.360 nan 0.000 0.467 152 E N 0.780 120.905 120.200 -0.124 0.000 2.086 152 E HA -0.226 4.120 4.350 -0.006 0.000 0.200 152 E C 1.516 178.133 176.600 0.029 0.000 1.012 152 E CA 1.946 58.312 56.400 -0.056 0.000 0.812 152 E CB -0.048 29.593 29.700 -0.098 0.000 0.743 152 E HN 0.294 nan 8.360 nan 0.000 0.453 153 D N -1.345 119.089 120.400 0.058 0.000 2.084 153 D HA -0.105 4.532 4.640 -0.006 0.000 0.199 153 D C 2.033 178.273 176.300 -0.100 0.000 0.981 153 D CA 2.101 56.148 54.000 0.079 0.000 0.841 153 D CB -0.205 40.712 40.800 0.193 0.000 0.997 153 D HN 0.283 nan 8.370 nan 0.000 0.454 154 T N -1.710 112.759 114.554 -0.143 0.000 2.995 154 T HA 0.026 4.372 4.350 -0.006 0.000 0.269 154 T C 1.628 176.259 174.700 -0.115 0.000 1.091 154 T CA 0.618 62.588 62.100 -0.216 0.000 1.128 154 T CB 0.134 68.923 68.868 -0.131 0.000 0.891 154 T HN -0.124 nan 8.240 nan 0.000 0.492 155 K N 0.192 120.550 120.400 -0.069 0.000 2.335 155 K HA 0.417 4.733 4.320 -0.006 0.000 0.195 155 K C 1.858 178.442 176.600 -0.027 0.000 1.058 155 K CA 0.332 56.595 56.287 -0.039 0.000 0.988 155 K CB 0.222 32.703 32.500 -0.032 0.000 0.880 155 K HN 0.396 nan 8.250 nan 0.000 0.513 156 L N -0.509 120.700 121.223 -0.024 0.000 2.614 156 L HA 0.137 4.474 4.340 -0.006 0.000 0.185 156 L C 2.086 178.957 176.870 0.002 0.000 1.098 156 L CA 0.209 55.045 54.840 -0.005 0.000 0.852 156 L CB -0.183 41.880 42.059 0.006 0.000 1.213 156 L HN -0.138 nan 8.230 nan 0.000 0.491 157 K N 0.810 121.221 120.400 0.018 0.000 1.991 157 K HA -0.006 4.310 4.320 -0.006 0.000 0.207 157 K C 2.034 178.630 176.600 -0.007 0.000 1.045 157 K CA 1.349 57.667 56.287 0.052 0.000 0.937 157 K CB -0.118 32.478 32.500 0.160 0.000 0.720 157 K HN 0.077 nan 8.250 nan 0.000 0.438 158 I N 1.139 121.649 120.570 -0.100 0.000 2.099 158 I HA -0.235 3.931 4.170 -0.006 0.000 0.239 158 I C -1.039 174.995 176.117 -0.138 0.000 1.066 158 I CA 1.324 62.479 61.300 -0.241 0.000 1.324 158 I CB -1.003 36.691 38.000 -0.509 0.000 1.037 158 I HN 0.089 nan 8.210 nan 0.000 0.401 159 P HA -0.200 nan 4.420 nan 0.000 0.216 159 P C 1.918 179.239 177.300 0.035 0.000 1.154 159 P CA 1.627 64.767 63.100 0.067 0.000 0.865 159 P CB -0.026 31.689 31.700 0.024 0.000 0.789 160 L N -1.843 119.370 121.223 -0.017 0.000 2.156 160 L HA -0.110 4.227 4.340 -0.006 0.000 0.208 160 L C 2.365 179.174 176.870 -0.103 0.000 1.095 160 L CA 1.081 55.897 54.840 -0.040 0.000 0.770 160 L CB -0.610 41.434 42.059 -0.026 0.000 0.914 160 L HN -0.056 nan 8.230 nan 0.000 0.439 161 I N -1.229 119.266 120.570 -0.125 0.000 2.252 161 I HA -0.292 3.875 4.170 -0.006 0.000 0.245 161 I C 2.603 178.612 176.117 -0.181 0.000 1.102 161 I CA 0.914 62.098 61.300 -0.193 0.000 1.385 161 I CB -0.526 37.372 38.000 -0.169 0.000 1.064 161 I HN 0.278 nan 8.210 nan 0.000 0.414 162 H N 1.127 120.141 119.070 -0.093 0.000 2.353 162 H HA -0.135 4.418 4.556 -0.006 0.000 0.298 162 H C 2.501 177.778 175.328 -0.085 0.000 1.103 162 H CA 1.577 57.579 56.048 -0.076 0.000 1.293 162 H CB -0.232 29.498 29.762 -0.053 0.000 1.372 162 H HN 0.296 nan 8.280 nan 0.000 0.501 163 R N 0.088 120.610 120.500 0.037 0.000 2.075 163 R HA -0.014 4.322 4.340 -0.006 0.000 0.232 163 R C 2.599 178.857 176.300 -0.071 0.000 1.126 163 R CA 0.957 57.052 56.100 -0.009 0.000 0.963 163 R CB -0.181 30.115 30.300 -0.007 0.000 0.858 163 R HN 0.230 nan 8.270 nan 0.000 0.435 164 A N 1.235 123.929 122.820 -0.209 0.000 1.908 164 A HA -0.144 4.172 4.320 -0.006 0.000 0.218 164 A C 2.121 179.542 177.584 -0.272 0.000 1.181 164 A CA 1.233 52.986 52.037 -0.472 0.000 0.627 164 A CB -0.541 17.812 19.000 -1.078 0.000 0.818 164 A HN 0.170 nan 8.150 nan 0.000 0.445 165 L N -1.172 119.950 121.223 -0.168 0.000 2.109 165 L HA -0.178 4.158 4.340 -0.006 0.000 0.207 165 L C 2.831 179.703 176.870 0.003 0.000 1.086 165 L CA 1.702 56.510 54.840 -0.054 0.000 0.760 165 L CB -0.714 41.325 42.059 -0.033 0.000 0.910 165 L HN 0.502 nan 8.230 nan 0.000 0.437 166 Q N 1.026 120.830 119.800 0.006 0.000 2.096 166 Q HA -0.180 4.157 4.340 -0.006 0.000 0.204 166 Q C 2.105 178.127 176.000 0.037 0.000 0.982 166 Q CA 1.778 57.594 55.803 0.022 0.000 0.850 166 Q CB -0.345 28.404 28.738 0.017 0.000 0.901 166 Q HN 0.457 nan 8.270 nan 0.000 0.422 167 L N -0.069 121.183 121.223 0.048 0.000 2.291 167 L HA 0.156 4.493 4.340 -0.006 0.000 0.214 167 L C 0.689 177.628 176.870 0.116 0.000 1.120 167 L CA 0.235 55.127 54.840 0.086 0.000 0.799 167 L CB -0.356 41.774 42.059 0.118 0.000 0.925 167 L HN 0.131 nan 8.230 nan 0.000 0.446 168 A N 0.017 122.911 122.820 0.123 0.000 2.328 168 A HA 0.255 4.571 4.320 -0.006 0.000 0.284 168 A C 0.949 178.585 177.584 0.086 0.000 1.160 168 A CA -0.618 51.503 52.037 0.140 0.000 0.818 168 A CB 0.549 19.658 19.000 0.182 0.000 1.087 168 A HN 0.278 nan 8.150 nan 0.000 0.504 169 Q N 2.766 122.611 119.800 0.075 0.000 2.123 169 Q HA -0.012 4.324 4.340 -0.006 0.000 0.196 169 Q C 0.183 176.210 176.000 0.045 0.000 0.958 169 Q CA 0.571 56.405 55.803 0.052 0.000 0.841 169 Q CB -0.344 28.421 28.738 0.045 0.000 0.915 169 Q HN 0.759 nan 8.270 nan 0.000 0.455 170 R N 2.714 123.244 120.500 0.049 0.000 2.583 170 R HA 0.097 4.433 4.340 -0.006 0.000 0.274 170 R C -2.182 174.142 176.300 0.040 0.000 0.998 170 R CA -1.107 55.016 56.100 0.038 0.000 1.081 170 R CB -0.479 29.847 30.300 0.043 0.000 0.940 170 R HN 0.104 nan 8.270 nan 0.000 0.413 171 P HA -0.049 nan 4.420 nan 0.000 0.263 171 P C -0.788 176.515 177.300 0.005 0.000 1.195 171 P CA 0.173 63.276 63.100 0.006 0.000 0.762 171 P CB 0.531 32.223 31.700 -0.013 0.000 0.799 172 V N 3.635 123.559 119.914 0.017 0.000 2.481 172 V HA 0.237 4.353 4.120 -0.006 0.000 0.286 172 V C 0.503 176.591 176.094 -0.009 0.000 1.042 172 V CA -0.165 62.152 62.300 0.028 0.000 0.928 172 V CB 1.515 33.375 31.823 0.061 0.000 0.986 172 V HN 0.431 nan 8.190 nan 0.000 0.462 173 S N 5.627 121.309 115.700 -0.029 0.000 2.422 173 S HA 0.568 5.035 4.470 -0.006 0.000 0.308 173 S C -0.296 174.384 174.600 0.132 0.000 1.097 173 S CA -0.492 57.711 58.200 0.004 0.000 1.099 173 S CB 0.510 63.543 63.200 -0.277 0.000 0.976 173 S HN 0.490 nan 8.310 nan 0.000 0.471 174 L N 4.039 125.328 121.223 0.109 0.000 2.290 174 L HA 0.477 4.813 4.340 -0.006 0.000 0.284 174 L C -0.421 176.720 176.870 0.452 0.000 1.078 174 L CA -0.688 54.190 54.840 0.064 0.000 0.815 174 L CB 0.604 42.307 42.059 -0.593 0.000 1.162 174 L HN 0.420 nan 8.230 nan 0.000 0.435 175 L N 3.791 125.332 121.223 0.530 0.000 2.341 175 L HA 0.821 5.157 4.340 -0.006 0.000 0.278 175 L C -0.342 176.789 176.870 0.434 0.000 1.005 175 L CA -0.093 55.024 54.840 0.461 0.000 0.818 175 L CB 1.619 43.916 42.059 0.395 0.000 1.259 175 L HN 0.657 nan 8.230 nan 0.000 0.418 176 A N 3.012 125.934 122.820 0.169 0.000 2.355 176 A HA 0.930 5.247 4.320 -0.006 0.000 0.324 176 A C -0.868 176.671 177.584 -0.075 0.000 1.117 176 A CA -0.472 51.521 52.037 -0.073 0.000 0.785 176 A CB 1.282 19.924 19.000 -0.596 0.000 1.254 176 A HN 0.710 nan 8.150 nan 0.000 0.453 177 S N 2.280 117.964 115.700 -0.025 0.000 2.614 177 S HA 0.669 5.136 4.470 -0.006 0.000 0.275 177 S C -3.126 171.548 174.600 0.123 0.000 1.161 177 S CA -0.818 57.392 58.200 0.016 0.000 0.969 177 S CB 2.159 65.379 63.200 0.034 0.000 1.059 177 S HN 0.610 nan 8.310 nan 0.000 0.482 178 P HA 0.345 nan 4.420 nan 0.000 0.290 178 P C 0.083 177.566 177.300 0.305 0.000 1.275 178 P CA -0.700 62.514 63.100 0.189 0.000 0.841 178 P CB 1.068 32.805 31.700 0.062 0.000 1.042 179 W N 0.378 121.705 121.300 0.046 0.000 2.580 179 W HA 0.047 4.703 4.660 -0.006 0.000 0.287 179 W C 0.718 177.238 176.519 0.001 0.000 1.175 179 W CA 0.640 58.026 57.345 0.070 0.000 1.409 179 W CB 0.297 29.840 29.460 0.138 0.000 1.101 179 W HN 0.245 nan 8.180 nan 0.000 0.558 180 T N 0.095 114.746 114.554 0.161 0.000 2.906 180 T HA 0.326 4.672 4.350 -0.006 0.000 0.295 180 T C -0.074 174.413 174.700 -0.356 0.000 1.061 180 T CA -0.471 61.560 62.100 -0.115 0.000 1.000 180 T CB 1.523 70.322 68.868 -0.115 0.000 1.103 180 T HN -0.052 nan 8.240 nan 0.000 0.486 181 S N 4.084 119.269 115.700 -0.857 0.000 2.614 181 S HA 0.543 5.009 4.470 -0.006 0.000 0.265 181 S C -2.601 171.570 174.600 -0.715 0.000 1.303 181 S CA -1.011 56.410 58.200 -1.299 0.000 1.000 181 S CB 0.017 62.093 63.200 -1.873 0.000 0.935 181 S HN 0.578 nan 8.310 nan 0.000 0.551 182 P HA -0.005 nan 4.420 nan 0.000 0.266 182 P C 1.198 178.092 177.300 -0.676 0.000 1.180 182 P CA 0.402 63.146 63.100 -0.593 0.000 0.765 182 P CB 0.221 31.390 31.700 -0.886 0.000 0.806 183 T N -1.357 112.974 114.554 -0.373 0.000 2.995 183 T HA -0.115 4.232 4.350 -0.006 0.000 0.269 183 T C 1.302 175.897 174.700 -0.174 0.000 1.091 183 T CA 0.584 62.547 62.100 -0.229 0.000 1.128 183 T CB -0.685 68.142 68.868 -0.067 0.000 0.891 183 T HN 0.568 nan 8.240 nan 0.000 0.492 184 W N 1.115 122.358 121.300 -0.096 0.000 2.800 184 W HA 0.309 4.966 4.660 -0.006 0.000 0.249 184 W C 0.961 177.462 176.519 -0.030 0.000 1.294 184 W CA -0.391 56.917 57.345 -0.061 0.000 1.402 184 W CB -0.878 28.541 29.460 -0.069 0.000 1.126 184 W HN 0.247 nan 8.180 nan 0.000 0.652 185 L N 0.929 121.855 121.223 -0.495 0.000 2.554 185 L HA 0.127 4.464 4.340 -0.006 0.000 0.226 185 L C 0.746 177.378 176.870 -0.396 0.000 1.137 185 L CA 0.888 55.507 54.840 -0.369 0.000 0.863 185 L CB -0.391 41.283 42.059 -0.642 0.000 0.985 185 L HN -0.241 nan 8.230 nan 0.000 0.451 186 K N -0.479 119.705 120.400 -0.360 0.000 2.164 186 K HA 0.200 4.517 4.320 -0.006 0.000 0.258 186 K C 1.230 177.677 176.600 -0.255 0.000 0.951 186 K CA -0.007 56.073 56.287 -0.346 0.000 0.844 186 K CB 1.822 34.121 32.500 -0.334 0.000 1.099 186 K HN -0.078 nan 8.250 nan 0.000 0.435 187 T N -1.370 113.035 114.554 -0.250 0.000 2.803 187 T HA -0.174 4.173 4.350 -0.006 0.000 0.269 187 T C 1.159 175.780 174.700 -0.132 0.000 1.052 187 T CA 1.571 63.560 62.100 -0.186 0.000 1.136 187 T CB -0.210 68.558 68.868 -0.166 0.000 0.864 187 T HN 0.678 nan 8.240 nan 0.000 0.467 188 N N 1.120 119.740 118.700 -0.133 0.000 2.236 188 N HA 0.158 4.895 4.740 -0.006 0.000 0.196 188 N C 1.515 176.980 175.510 -0.075 0.000 1.114 188 N CA 0.574 53.568 53.050 -0.094 0.000 0.859 188 N CB -0.531 37.901 38.487 -0.091 0.000 0.982 188 N HN 0.617 nan 8.380 nan 0.000 0.493 189 G N 0.184 108.931 108.800 -0.088 0.000 2.379 189 G HA2 -0.088 3.869 3.960 -0.006 0.000 0.297 189 G HA3 -0.088 3.869 3.960 -0.006 0.000 0.297 189 G C 0.113 174.982 174.900 -0.052 0.000 1.004 189 G CA 0.707 45.771 45.100 -0.060 0.000 0.921 189 G HN 0.889 nan 8.290 nan 0.000 0.511 190 A N -1.817 120.958 122.820 -0.074 0.000 2.532 190 A HA 0.880 5.196 4.320 -0.006 0.000 0.290 190 A C 1.246 178.787 177.584 -0.072 0.000 1.143 190 A CA 0.306 52.312 52.037 -0.052 0.000 0.728 190 A CB 0.998 19.986 19.000 -0.021 0.000 1.317 190 A HN 1.484 nan 8.150 nan 0.000 0.414 191 V N -1.202 118.687 119.914 -0.041 0.000 2.809 191 V HA 0.089 4.205 4.120 -0.006 0.000 0.256 191 V C 0.507 176.627 176.094 0.043 0.000 1.080 191 V CA 1.801 64.082 62.300 -0.031 0.000 1.102 191 V CB -1.591 30.204 31.823 -0.046 0.000 0.705 191 V HN 0.923 nan 8.190 nan 0.000 0.475 192 N N -0.128 118.613 118.700 0.069 0.000 3.294 192 N HA 0.704 5.440 4.740 -0.006 0.000 0.355 192 N C 0.440 175.971 175.510 0.036 0.000 1.497 192 N CA 0.118 53.227 53.050 0.098 0.000 0.707 192 N CB 0.428 39.013 38.487 0.163 0.000 1.732 192 N HN 0.855 nan 8.380 nan 0.000 0.640 193 G N -0.477 108.353 108.800 0.050 0.000 2.750 193 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.228 193 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.228 193 G C -0.845 174.044 174.900 -0.019 0.000 1.367 193 G CA -0.094 45.016 45.100 0.015 0.000 0.871 193 G HN 0.849 nan 8.290 nan 0.000 0.560 194 K N 0.467 120.843 120.400 -0.040 0.000 2.322 194 K HA 0.561 4.878 4.320 -0.006 0.000 0.283 194 K C 0.471 177.009 176.600 -0.104 0.000 1.042 194 K CA 0.472 56.714 56.287 -0.074 0.000 0.958 194 K CB 0.224 32.687 32.500 -0.061 0.000 0.984 194 K HN 1.955 nan 8.250 nan 0.000 0.473 195 G N 1.684 110.395 108.800 -0.148 0.000 2.402 195 G HA2 0.191 4.147 3.960 -0.006 0.000 0.301 195 G HA3 0.191 4.147 3.960 -0.006 0.000 0.301 195 G C -1.300 173.436 174.900 -0.274 0.000 1.615 195 G CA -0.559 44.429 45.100 -0.186 0.000 0.889 195 G HN 0.662 nan 8.290 nan 0.000 0.647 196 S N 0.228 115.747 115.700 -0.301 0.000 2.823 196 S HA 0.831 5.298 4.470 -0.006 0.000 0.316 196 S C 0.167 174.495 174.600 -0.453 0.000 1.116 196 S CA -1.007 56.927 58.200 -0.443 0.000 0.911 196 S CB 1.049 64.059 63.200 -0.317 0.000 1.276 196 S HN 0.775 nan 8.310 nan 0.000 0.565 197 L N 1.427 122.319 121.223 -0.552 0.000 2.485 197 L HA 0.238 4.574 4.340 -0.006 0.000 0.275 197 L C 0.605 177.293 176.870 -0.303 0.000 1.207 197 L CA -0.184 54.348 54.840 -0.514 0.000 0.855 197 L CB 0.211 41.824 42.059 -0.743 0.000 1.114 197 L HN 0.633 nan 8.230 nan 0.000 0.485 198 K N 1.884 122.042 120.400 -0.403 0.000 2.380 198 K HA 0.344 4.661 4.320 -0.006 0.000 0.267 198 K C 0.714 177.212 176.600 -0.171 0.000 0.990 198 K CA 0.542 56.549 56.287 -0.467 0.000 0.946 198 K CB 0.375 32.251 32.500 -1.041 0.000 0.937 198 K HN 0.824 nan 8.250 nan 0.000 0.491 199 G N 1.030 109.796 108.800 -0.056 0.000 2.601 199 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.252 199 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.252 199 G C -1.046 173.946 174.900 0.153 0.000 1.294 199 G CA -0.515 44.679 45.100 0.156 0.000 0.912 199 G HN 0.463 nan 8.290 nan 0.000 0.574 200 Q N 0.236 120.074 119.800 0.063 0.000 2.345 200 Q HA 0.573 4.910 4.340 -0.006 0.000 0.268 200 Q C -2.469 173.225 176.000 -0.510 0.000 1.054 200 Q CA -1.867 53.823 55.803 -0.188 0.000 0.835 200 Q CB 1.299 29.972 28.738 -0.109 0.000 1.339 200 Q HN 0.376 nan 8.270 nan 0.000 0.447 201 P HA 0.012 nan 4.420 nan 0.000 0.263 201 P C 0.691 177.897 177.300 -0.157 0.000 1.175 201 P CA 1.481 64.271 63.100 -0.517 0.000 0.761 201 P CB 0.350 31.971 31.700 -0.130 0.000 0.794 202 G N 1.603 110.405 108.800 0.004 0.000 2.284 202 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.216 202 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.216 202 G C 0.132 175.090 174.900 0.096 0.000 1.009 202 G CA 0.275 45.403 45.100 0.047 0.000 0.625 202 G HN 0.705 nan 8.290 nan 0.000 0.501 203 D N 0.254 120.740 120.400 0.144 0.000 2.511 203 D HA 0.500 5.137 4.640 -0.006 0.000 0.276 203 D C 1.794 178.202 176.300 0.179 0.000 1.220 203 D CA -0.369 53.721 54.000 0.150 0.000 1.077 203 D CB 0.416 41.323 40.800 0.177 0.000 1.126 203 D HN 0.307 nan 8.370 nan 0.000 0.583 204 I N -0.800 119.774 120.570 0.008 0.000 2.361 204 I HA -0.263 3.904 4.170 -0.006 0.000 0.251 204 I C 1.608 177.767 176.117 0.070 0.000 1.133 204 I CA 1.063 62.298 61.300 -0.109 0.000 1.413 204 I CB -0.072 37.629 38.000 -0.498 0.000 1.073 204 I HN 0.327 nan 8.210 nan 0.000 0.424 205 Y N -0.066 120.420 120.300 0.309 0.000 2.133 205 Y HA -0.265 4.281 4.550 -0.006 0.000 0.287 205 Y C 2.599 178.656 175.900 0.261 0.000 1.134 205 Y CA 1.929 60.222 58.100 0.323 0.000 1.133 205 Y CB -0.869 37.708 38.460 0.195 0.000 0.987 205 Y HN 0.190 nan 8.280 nan 0.000 0.502 206 H N -0.442 118.900 119.070 0.455 0.000 2.352 206 H HA -0.174 4.379 4.556 -0.006 0.000 0.299 206 H C 2.112 177.745 175.328 0.509 0.000 1.097 206 H CA 1.779 58.125 56.048 0.497 0.000 1.311 206 H CB -0.150 29.894 29.762 0.469 0.000 1.377 206 H HN 0.239 nan 8.280 nan 0.000 0.504 207 Q N -0.229 119.845 119.800 0.458 0.000 2.167 207 Q HA -0.073 4.263 4.340 -0.006 0.000 0.202 207 Q C 2.189 178.399 176.000 0.351 0.000 0.970 207 Q CA 1.531 57.530 55.803 0.327 0.000 0.855 207 Q CB -0.250 28.613 28.738 0.208 0.000 0.911 207 Q HN 0.520 nan 8.270 nan 0.000 0.438 208 T N 0.108 114.917 114.554 0.425 0.000 2.857 208 T HA -0.119 4.228 4.350 -0.006 0.000 0.266 208 T C 1.252 176.276 174.700 0.539 0.000 1.048 208 T CA 0.584 62.972 62.100 0.479 0.000 1.139 208 T CB -0.313 68.912 68.868 0.594 0.000 0.874 208 T HN 0.489 nan 8.240 nan 0.000 0.455 209 W N 1.792 123.262 121.300 0.283 0.000 2.358 209 W HA -0.127 4.529 4.660 -0.006 0.000 0.303 209 W C 2.545 179.370 176.519 0.510 0.000 1.208 209 W CA 0.806 58.310 57.345 0.264 0.000 1.274 209 W CB -0.183 29.336 29.460 0.098 0.000 1.138 209 W HN 0.287 nan 8.180 nan 0.000 0.515 210 A N 1.037 124.132 122.820 0.459 0.000 1.865 210 A HA -0.249 4.068 4.320 -0.006 0.000 0.217 210 A C 1.953 179.641 177.584 0.174 0.000 1.191 210 A CA 1.873 54.010 52.037 0.166 0.000 0.623 210 A CB -1.129 17.894 19.000 0.037 0.000 0.826 210 A HN 0.345 nan 8.150 nan 0.000 0.444 211 R N -2.327 118.307 120.500 0.223 0.000 2.193 211 R HA -0.142 4.195 4.340 -0.006 0.000 0.229 211 R C 1.964 178.374 176.300 0.184 0.000 1.110 211 R CA 1.461 57.669 56.100 0.179 0.000 0.988 211 R CB -0.349 30.067 30.300 0.193 0.000 0.871 211 R HN 0.818 nan 8.270 nan 0.000 0.458 212 Y N -0.327 120.042 120.300 0.116 0.000 2.286 212 Y HA -0.173 4.373 4.550 -0.006 0.000 0.293 212 Y C 1.567 177.433 175.900 -0.057 0.000 1.124 212 Y CA 1.051 59.196 58.100 0.075 0.000 1.178 212 Y CB -0.125 38.502 38.460 0.280 0.000 1.010 212 Y HN -0.121 nan 8.280 nan 0.000 0.536 213 F N -0.058 119.891 119.950 -0.001 0.000 2.063 213 F HA -0.339 4.184 4.527 -0.006 0.000 0.298 213 F C 2.385 178.140 175.800 -0.075 0.000 1.109 213 F CA 2.057 60.001 58.000 -0.094 0.000 1.212 213 F CB -1.075 37.796 39.000 -0.215 0.000 0.973 213 F HN -0.089 nan 8.300 nan 0.000 0.480 214 V N -0.155 119.824 119.914 0.108 0.000 2.343 214 V HA -0.270 3.847 4.120 -0.006 0.000 0.247 214 V C 2.422 178.445 176.094 -0.117 0.000 1.051 214 V CA 1.637 63.949 62.300 0.020 0.000 1.036 214 V CB -0.527 31.331 31.823 0.058 0.000 0.654 214 V HN 0.226 nan 8.190 nan 0.000 0.451 215 K N -0.437 119.783 120.400 -0.300 0.000 2.097 215 K HA -0.173 4.144 4.320 -0.006 0.000 0.206 215 K C 2.034 178.264 176.600 -0.618 0.000 1.049 215 K CA 1.612 57.486 56.287 -0.688 0.000 0.933 215 K CB -0.747 30.848 32.500 -1.509 0.000 0.717 215 K HN 0.512 nan 8.250 nan 0.000 0.442 216 F N 2.179 121.817 119.950 -0.520 0.000 2.046 216 F HA -0.212 4.312 4.527 -0.006 0.000 0.297 216 F C 2.049 177.725 175.800 -0.206 0.000 1.123 216 F CA 1.423 59.273 58.000 -0.251 0.000 1.199 216 F CB -0.605 38.223 39.000 -0.288 0.000 0.972 216 F HN -0.127 nan 8.300 nan 0.000 0.474 217 L N 0.194 121.179 121.223 -0.398 0.000 2.043 217 L HA -0.286 4.050 4.340 -0.006 0.000 0.212 217 L C 2.293 178.903 176.870 -0.434 0.000 1.075 217 L CA 1.671 56.166 54.840 -0.575 0.000 0.752 217 L CB -1.057 40.517 42.059 -0.807 0.000 0.891 217 L HN 0.165 nan 8.230 nan 0.000 0.432 218 D N 0.234 120.508 120.400 -0.209 0.000 2.092 218 D HA -0.192 4.445 4.640 -0.006 0.000 0.193 218 D C 2.239 178.535 176.300 -0.008 0.000 0.994 218 D CA 1.740 55.758 54.000 0.030 0.000 0.828 218 D CB -0.161 40.646 40.800 0.011 0.000 0.963 218 D HN 0.350 nan 8.370 nan 0.000 0.450 219 A N -0.346 122.448 122.820 -0.044 0.000 1.969 219 A HA -0.179 4.138 4.320 -0.006 0.000 0.218 219 A C 2.017 179.639 177.584 0.063 0.000 1.169 219 A CA 0.979 53.037 52.037 0.035 0.000 0.635 219 A CB -0.821 18.247 19.000 0.112 0.000 0.810 219 A HN 0.221 nan 8.150 nan 0.000 0.445 220 Y N -0.208 119.958 120.300 -0.223 0.000 2.263 220 Y HA 0.009 4.555 4.550 -0.006 0.000 0.292 220 Y C 2.830 178.730 175.900 -0.001 0.000 1.130 220 Y CA 0.551 58.574 58.100 -0.128 0.000 1.179 220 Y CB -0.457 37.863 38.460 -0.232 0.000 0.998 220 Y HN 0.329 nan 8.280 nan 0.000 0.532 221 A N 0.003 122.889 122.820 0.110 0.000 1.933 221 A HA -0.216 4.101 4.320 -0.006 0.000 0.218 221 A C 2.034 179.651 177.584 0.055 0.000 1.175 221 A CA 1.734 53.835 52.037 0.107 0.000 0.628 221 A CB -0.644 18.463 19.000 0.178 0.000 0.814 221 A HN 0.499 nan 8.150 nan 0.000 0.444 222 E N -0.879 119.327 120.200 0.009 0.000 2.171 222 E HA -0.209 4.138 4.350 -0.006 0.000 0.197 222 E C 1.035 177.514 176.600 -0.202 0.000 0.997 222 E CA 1.262 57.604 56.400 -0.098 0.000 0.810 222 E CB -0.183 29.432 29.700 -0.141 0.000 0.738 222 E HN 0.725 nan 8.360 nan 0.000 0.467 223 H N -0.328 118.715 119.070 -0.045 0.000 2.520 223 H HA 0.187 4.739 4.556 -0.006 0.000 0.284 223 H C -0.092 175.293 175.328 0.095 0.000 1.037 223 H CA 0.239 56.281 56.048 -0.009 0.000 1.168 223 H CB 0.400 30.080 29.762 -0.136 0.000 1.497 223 H HN 0.055 nan 8.280 nan 0.000 0.547 224 K N 0.527 121.009 120.400 0.138 0.000 3.167 224 K HA -0.151 4.165 4.320 -0.006 0.000 0.272 224 K C -0.744 175.941 176.600 0.141 0.000 1.137 224 K CA 0.238 56.609 56.287 0.140 0.000 0.800 224 K CB -1.609 30.974 32.500 0.137 0.000 1.253 224 K HN 0.230 nan 8.250 nan 0.000 0.497 225 L N 1.171 122.440 121.223 0.077 0.000 2.365 225 L HA 0.393 4.729 4.340 -0.006 0.000 0.273 225 L C 0.050 176.928 176.870 0.015 0.000 1.000 225 L CA -0.958 53.875 54.840 -0.011 0.000 0.819 225 L CB 1.761 43.788 42.059 -0.054 0.000 1.284 225 L HN 0.007 nan 8.230 nan 0.000 0.418 226 Q N 2.330 122.083 119.800 -0.079 0.000 2.394 226 Q HA 0.563 4.900 4.340 -0.006 0.000 0.273 226 Q C -1.289 174.618 176.000 -0.156 0.000 1.089 226 Q CA -0.608 55.197 55.803 0.002 0.000 0.812 226 Q CB 3.055 31.824 28.738 0.052 0.000 1.353 226 Q HN 0.308 nan 8.270 nan 0.000 0.438 227 F N 0.113 120.084 119.950 0.035 0.000 2.425 227 F HA 0.244 4.768 4.527 -0.006 0.000 0.331 227 F C 0.987 176.847 175.800 0.099 0.000 1.085 227 F CA -0.708 57.332 58.000 0.066 0.000 1.028 227 F CB 0.952 39.969 39.000 0.028 0.000 1.177 227 F HN 0.729 nan 8.300 nan 0.000 0.487 228 W N 2.878 124.246 121.300 0.114 0.000 2.494 228 W HA 0.526 5.182 4.660 -0.006 0.000 0.286 228 W C -0.295 176.246 176.519 0.036 0.000 1.218 228 W CA 0.828 58.192 57.345 0.032 0.000 1.313 228 W CB -0.024 29.422 29.460 -0.022 0.000 1.105 228 W HN 0.453 nan 8.180 nan 0.000 0.561 229 A N 0.309 122.854 122.820 -0.459 0.000 2.599 229 A HA 0.632 4.948 4.320 -0.006 0.000 0.290 229 A C -1.306 176.106 177.584 -0.286 0.000 1.101 229 A CA -0.211 51.385 52.037 -0.735 0.000 0.674 229 A CB 0.897 18.896 19.000 -1.668 0.000 1.277 229 A HN 0.588 nan 8.150 nan 0.000 0.419 230 V N -1.623 118.136 119.914 -0.259 0.000 3.007 230 V HA 0.936 5.053 4.120 -0.006 0.000 0.311 230 V C -0.102 175.921 176.094 -0.117 0.000 1.120 230 V CA 0.019 62.245 62.300 -0.123 0.000 0.980 230 V CB 1.304 33.126 31.823 -0.001 0.000 1.033 230 V HN 1.715 nan 8.190 nan 0.000 0.429 231 T N 0.159 114.686 114.554 -0.044 0.000 2.929 231 T HA 0.712 5.059 4.350 -0.006 0.000 0.284 231 T C 1.132 175.849 174.700 0.029 0.000 1.014 231 T CA -0.020 62.047 62.100 -0.054 0.000 1.051 231 T CB 1.685 70.510 68.868 -0.073 0.000 1.028 231 T HN 1.709 nan 8.240 nan 0.000 0.485 232 A N 0.735 123.521 122.820 -0.057 0.000 2.172 232 A HA 0.303 4.620 4.320 -0.006 0.000 0.216 232 A C 0.773 178.381 177.584 0.041 0.000 1.154 232 A CA 1.193 53.197 52.037 -0.056 0.000 0.701 232 A CB -0.929 17.980 19.000 -0.152 0.000 0.789 232 A HN 1.096 nan 8.150 nan 0.000 0.465 233 E N -1.908 118.290 120.200 -0.003 0.000 3.566 233 E HA 0.017 4.363 4.350 -0.006 0.000 0.329 233 E C -1.276 175.184 176.600 -0.233 0.000 1.136 233 E CA -0.183 56.194 56.400 -0.037 0.000 0.896 233 E CB -0.758 28.911 29.700 -0.053 0.000 1.144 233 E HN 0.231 nan 8.360 nan 0.000 0.514 234 N N 3.115 121.580 118.700 -0.391 0.000 2.475 234 N HA 0.201 4.938 4.740 -0.006 0.000 0.267 234 N C -0.721 174.444 175.510 -0.575 0.000 1.169 234 N CA 0.679 53.316 53.050 -0.688 0.000 0.947 234 N CB 0.431 37.998 38.487 -1.534 0.000 1.061 234 N HN 0.584 nan 8.380 nan 0.000 0.466 235 E N 1.697 121.552 120.200 -0.574 0.000 2.197 235 E HA -0.193 4.154 4.350 -0.006 0.000 0.184 235 E C -1.660 174.717 176.600 -0.370 0.000 1.439 235 E CA -0.046 56.061 56.400 -0.489 0.000 0.688 235 E CB -0.340 29.133 29.700 -0.379 0.000 1.090 235 E HN 0.675 nan 8.360 nan 0.000 0.341 236 P HA -0.258 nan 4.420 nan 0.000 0.217 236 P C 1.377 178.653 177.300 -0.041 0.000 1.148 236 P CA 1.904 64.983 63.100 -0.035 0.000 0.828 236 P CB 0.058 31.819 31.700 0.103 0.000 0.783 237 S N -0.663 114.950 115.700 -0.145 0.000 2.489 237 S HA 0.099 4.565 4.470 -0.006 0.000 0.228 237 S C 2.127 176.596 174.600 -0.218 0.000 0.995 237 S CA 0.660 58.815 58.200 -0.076 0.000 0.934 237 S CB -1.030 62.118 63.200 -0.086 0.000 0.771 237 S HN 0.124 nan 8.310 nan 0.000 0.522 238 A N 1.753 124.328 122.820 -0.407 0.000 1.930 238 A HA 0.296 4.612 4.320 -0.006 0.000 0.217 238 A C 2.124 179.275 177.584 -0.721 0.000 1.175 238 A CA 1.144 52.703 52.037 -0.796 0.000 0.627 238 A CB -1.341 16.893 19.000 -1.276 0.000 0.815 238 A HN 0.668 nan 8.150 nan 0.000 0.443 239 G N -1.091 107.441 108.800 -0.446 0.000 3.327 239 G HA2 0.349 4.306 3.960 -0.006 0.000 0.240 239 G HA3 0.349 4.306 3.960 -0.006 0.000 0.240 239 G C 0.822 175.599 174.900 -0.205 0.000 1.222 239 G CA -0.005 44.913 45.100 -0.303 0.000 0.871 239 G HN 0.400 nan 8.290 nan 0.000 0.525 240 L N -0.399 120.718 121.223 -0.176 0.000 2.693 240 L HA 0.413 4.750 4.340 -0.006 0.000 0.235 240 L C 0.264 177.085 176.870 -0.081 0.000 1.127 240 L CA 0.088 54.868 54.840 -0.100 0.000 0.914 240 L CB 0.334 42.365 42.059 -0.047 0.000 1.193 240 L HN 0.089 nan 8.230 nan 0.000 0.502 241 L N 0.326 121.492 121.223 -0.095 0.000 2.296 241 L HA 0.324 4.661 4.340 -0.006 0.000 0.286 241 L C 0.588 177.452 176.870 -0.009 0.000 1.023 241 L CA -0.440 54.376 54.840 -0.040 0.000 0.812 241 L CB 1.832 43.883 42.059 -0.013 0.000 1.223 241 L HN 0.058 nan 8.230 nan 0.000 0.421 242 S N 1.545 117.237 115.700 -0.013 0.000 2.576 242 S HA 0.384 4.850 4.470 -0.006 0.000 0.276 242 S C 1.178 175.775 174.600 -0.005 0.000 1.339 242 S CA 0.144 58.335 58.200 -0.014 0.000 1.039 242 S CB 1.272 64.459 63.200 -0.022 0.000 0.902 242 S HN 1.061 nan 8.310 nan 0.000 0.516 243 G N 0.964 109.757 108.800 -0.011 0.000 2.187 243 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.261 243 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.261 243 G C -0.088 174.784 174.900 -0.046 0.000 1.000 243 G CA 0.531 45.614 45.100 -0.028 0.000 0.718 243 G HN 1.122 nan 8.290 nan 0.000 0.519 244 Y N 1.608 121.826 120.300 -0.137 0.000 2.802 244 Y HA 0.243 4.789 4.550 -0.006 0.000 0.333 244 Y C -0.155 175.615 175.900 -0.215 0.000 1.244 244 Y CA -0.476 57.496 58.100 -0.212 0.000 1.558 244 Y CB 0.980 39.288 38.460 -0.254 0.000 1.233 244 Y HN 0.109 nan 8.280 nan 0.000 0.547 245 P HA -0.060 nan 4.420 nan 0.000 0.224 245 P C -0.539 176.627 177.300 -0.223 0.000 1.157 245 P CA 1.039 63.891 63.100 -0.414 0.000 0.799 245 P CB 0.050 31.504 31.700 -0.410 0.000 0.809 246 F N -2.318 117.502 119.950 -0.215 0.000 2.740 246 F HA 0.698 5.222 4.527 -0.006 0.000 0.357 246 F C -0.197 175.839 175.800 0.392 0.000 1.141 246 F CA -2.125 55.964 58.000 0.148 0.000 1.044 246 F CB -0.387 38.636 39.000 0.038 0.000 1.430 246 F HN -0.473 nan 8.300 nan 0.000 0.518 247 Q N 1.122 121.360 119.800 0.730 0.000 2.320 247 Q HA 0.345 4.682 4.340 -0.006 0.000 0.311 247 Q C -0.334 175.937 176.000 0.453 0.000 1.083 247 Q CA 0.610 56.695 55.803 0.470 0.000 1.001 247 Q CB 0.003 28.964 28.738 0.373 0.000 1.074 247 Q HN 0.847 nan 8.270 nan 0.000 0.379 248 C N 0.508 119.915 119.300 0.178 0.000 3.332 248 C HA 0.881 5.338 4.460 -0.006 0.000 0.329 248 C C -1.594 173.327 174.990 -0.116 0.000 1.434 248 C CA -1.257 57.763 59.018 0.003 0.000 1.314 248 C CB 0.925 28.561 27.740 -0.173 0.000 1.664 248 C HN 0.759 nan 8.230 nan 0.000 0.457 249 L N 1.914 123.033 121.223 -0.174 0.000 2.620 249 L HA 0.667 5.003 4.340 -0.006 0.000 0.261 249 L C 0.292 177.003 176.870 -0.266 0.000 0.978 249 L CA 0.447 55.124 54.840 -0.272 0.000 0.897 249 L CB 1.010 42.909 42.059 -0.267 0.000 1.207 249 L HN 1.375 nan 8.230 nan 0.000 0.425 250 G N 3.360 111.951 108.800 -0.348 0.000 2.340 250 G HA2 0.372 4.329 3.960 -0.006 0.000 0.245 250 G HA3 0.372 4.329 3.960 -0.006 0.000 0.245 250 G C -0.938 173.671 174.900 -0.485 0.000 1.294 250 G CA 0.166 45.098 45.100 -0.280 0.000 0.896 250 G HN 0.375 nan 8.290 nan 0.000 0.522 251 F N 0.450 120.360 119.950 -0.067 0.000 2.556 251 F HA 0.416 4.940 4.527 -0.006 0.000 0.314 251 F C 0.946 176.822 175.800 0.126 0.000 1.106 251 F CA -0.857 57.128 58.000 -0.025 0.000 0.911 251 F CB 2.140 41.108 39.000 -0.053 0.000 1.190 251 F HN 0.613 nan 8.300 nan 0.000 0.448 252 T N -0.394 114.280 114.554 0.201 0.000 2.828 252 T HA 0.228 4.575 4.350 -0.006 0.000 0.290 252 T C -2.050 172.415 174.700 -0.391 0.000 1.019 252 T CA -1.624 60.468 62.100 -0.013 0.000 1.031 252 T CB 1.185 70.041 68.868 -0.020 0.000 1.001 252 T HN 0.281 nan 8.240 nan 0.000 0.531 253 P HA -0.081 nan 4.420 nan 0.000 0.216 253 P C 1.167 178.121 177.300 -0.577 0.000 1.150 253 P CA 1.059 63.267 63.100 -1.486 0.000 0.837 253 P CB 0.041 30.814 31.700 -1.546 0.000 0.786 254 E N -1.867 118.135 120.200 -0.330 0.000 2.106 254 E HA -0.190 4.157 4.350 -0.006 0.000 0.192 254 E C 2.103 178.720 176.600 0.028 0.000 0.984 254 E CA 1.032 57.352 56.400 -0.134 0.000 0.806 254 E CB -1.038 28.605 29.700 -0.095 0.000 0.750 254 E HN 0.502 nan 8.360 nan 0.000 0.458 255 H N -0.187 118.875 119.070 -0.013 0.000 2.363 255 H HA -0.073 4.480 4.556 -0.006 0.000 0.301 255 H C 2.219 177.738 175.328 0.318 0.000 1.074 255 H CA 1.223 57.373 56.048 0.170 0.000 1.354 255 H CB 0.328 30.208 29.762 0.196 0.000 1.397 255 H HN 0.153 nan 8.280 nan 0.000 0.516 256 Q N 0.922 120.889 119.800 0.278 0.000 2.050 256 Q HA -0.213 4.123 4.340 -0.006 0.000 0.202 256 Q C 2.580 178.630 176.000 0.084 0.000 0.980 256 Q CA 1.689 57.542 55.803 0.083 0.000 0.840 256 Q CB -0.116 28.663 28.738 0.069 0.000 0.898 256 Q HN 0.347 nan 8.270 nan 0.000 0.424 257 R N 0.057 120.565 120.500 0.013 0.000 2.094 257 R HA -0.210 4.126 4.340 -0.006 0.000 0.239 257 R C 1.459 177.784 176.300 0.043 0.000 1.137 257 R CA 2.174 58.267 56.100 -0.012 0.000 0.943 257 R CB -0.359 29.900 30.300 -0.068 0.000 0.850 257 R HN 0.427 nan 8.270 nan 0.000 0.433 258 D N -0.256 120.207 120.400 0.105 0.000 2.144 258 D HA -0.153 4.484 4.640 -0.006 0.000 0.200 258 D C 1.658 178.074 176.300 0.192 0.000 0.978 258 D CA 0.870 54.940 54.000 0.117 0.000 0.833 258 D CB -0.373 40.480 40.800 0.089 0.000 0.961 258 D HN 0.205 nan 8.370 nan 0.000 0.470 259 F N 1.747 121.803 119.950 0.177 0.000 2.126 259 F HA -0.167 4.356 4.527 -0.006 0.000 0.299 259 F C 2.093 177.903 175.800 0.017 0.000 1.096 259 F CA 1.052 59.168 58.000 0.193 0.000 1.255 259 F CB -0.393 38.784 39.000 0.295 0.000 0.997 259 F HN -0.135 nan 8.300 nan 0.000 0.479 260 I N -0.156 120.276 120.570 -0.229 0.000 2.233 260 I HA -0.226 3.940 4.170 -0.006 0.000 0.243 260 I C 2.675 178.633 176.117 -0.266 0.000 1.093 260 I CA 1.173 62.240 61.300 -0.388 0.000 1.380 260 I CB -0.862 37.018 38.000 -0.200 0.000 1.067 260 I HN 0.200 nan 8.210 nan 0.000 0.413 261 A N 0.523 123.303 122.820 -0.067 0.000 1.873 261 A HA -0.147 4.169 4.320 -0.006 0.000 0.215 261 A C 2.406 179.976 177.584 -0.024 0.000 1.186 261 A CA 1.274 53.339 52.037 0.048 0.000 0.616 261 A CB -0.407 18.629 19.000 0.059 0.000 0.823 261 A HN 0.215 nan 8.150 nan 0.000 0.442 262 R N -0.436 120.037 120.500 -0.044 0.000 2.090 262 R HA -0.032 4.304 4.340 -0.006 0.000 0.228 262 R C 0.877 177.126 176.300 -0.085 0.000 1.110 262 R CA 1.654 57.736 56.100 -0.030 0.000 0.973 262 R CB -0.266 30.042 30.300 0.014 0.000 0.869 262 R HN 0.645 nan 8.270 nan 0.000 0.440 263 D N -0.854 119.430 120.400 -0.193 0.000 3.208 263 D HA -0.045 4.592 4.640 -0.006 0.000 0.281 263 D C 1.795 177.811 176.300 -0.473 0.000 1.328 263 D CA -0.136 53.728 54.000 -0.227 0.000 1.102 263 D CB -0.371 40.435 40.800 0.011 0.000 1.267 263 D HN -0.063 nan 8.370 nan 0.000 0.405 264 L N 2.198 122.883 121.223 -0.896 0.000 2.017 264 L HA 0.051 4.388 4.340 -0.006 0.000 0.208 264 L C 2.215 178.636 176.870 -0.748 0.000 1.073 264 L CA 2.260 56.531 54.840 -0.948 0.000 0.745 264 L CB -1.052 40.172 42.059 -1.391 0.000 0.894 264 L HN 0.106 nan 8.230 nan 0.000 0.432 265 G N -0.365 107.917 108.800 -0.864 0.000 2.480 265 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.216 265 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.216 265 G C -0.585 173.577 174.900 -1.229 0.000 1.200 265 G CA 0.992 45.281 45.100 -1.352 0.000 0.782 265 G HN 0.373 nan 8.290 nan 0.000 0.554 266 P HA -0.051 nan 4.420 nan 0.000 0.215 266 P C 2.091 179.247 177.300 -0.240 0.000 1.153 266 P CA 1.937 64.808 63.100 -0.381 0.000 0.853 266 P CB -0.280 31.292 31.700 -0.213 0.000 0.788 267 T N -0.131 114.271 114.554 -0.253 0.000 2.684 267 T HA -0.132 4.215 4.350 -0.006 0.000 0.267 267 T C 1.763 176.385 174.700 -0.130 0.000 1.036 267 T CA 1.223 63.230 62.100 -0.155 0.000 1.148 267 T CB -1.012 67.772 68.868 -0.139 0.000 0.863 267 T HN 0.059 nan 8.240 nan 0.000 0.436 268 L N 0.781 121.884 121.223 -0.199 0.000 2.046 268 L HA -0.066 4.270 4.340 -0.006 0.000 0.208 268 L C 3.116 179.975 176.870 -0.018 0.000 1.077 268 L CA 1.164 55.941 54.840 -0.105 0.000 0.747 268 L CB -0.794 41.171 42.059 -0.156 0.000 0.896 268 L HN 0.241 nan 8.230 nan 0.000 0.432 269 A N 0.591 123.380 122.820 -0.051 0.000 1.917 269 A HA -0.247 4.069 4.320 -0.006 0.000 0.219 269 A C 1.896 179.489 177.584 0.015 0.000 1.182 269 A CA 2.360 54.416 52.037 0.031 0.000 0.633 269 A CB -0.693 18.342 19.000 0.059 0.000 0.819 269 A HN 0.469 nan 8.150 nan 0.000 0.448 270 N N -0.074 118.618 118.700 -0.014 0.000 2.461 270 N HA 0.030 4.767 4.740 -0.006 0.000 0.188 270 N C 0.720 176.234 175.510 0.005 0.000 1.134 270 N CA 0.735 53.776 53.050 -0.014 0.000 0.878 270 N CB -0.039 38.435 38.487 -0.022 0.000 0.972 270 N HN 0.624 nan 8.380 nan 0.000 0.456 271 S N -1.378 114.342 115.700 0.033 0.000 2.707 271 S HA 0.194 4.660 4.470 -0.006 0.000 0.276 271 S C 1.444 176.068 174.600 0.040 0.000 1.179 271 S CA -0.326 57.894 58.200 0.033 0.000 0.992 271 S CB 1.012 64.257 63.200 0.074 0.000 1.030 271 S HN 0.260 nan 8.310 nan 0.000 0.554 272 T N -2.121 112.364 114.554 -0.114 0.000 3.160 272 T HA 0.035 4.382 4.350 -0.006 0.000 0.257 272 T C 0.552 175.038 174.700 -0.356 0.000 1.147 272 T CA 0.543 62.521 62.100 -0.203 0.000 1.064 272 T CB -0.658 68.026 68.868 -0.308 0.000 0.949 272 T HN 0.740 nan 8.240 nan 0.000 0.526 273 H N 0.854 119.916 119.070 -0.014 0.000 2.487 273 H HA 0.190 4.743 4.556 -0.006 0.000 0.290 273 H C 1.429 176.684 175.328 -0.122 0.000 1.081 273 H CA 0.324 56.325 56.048 -0.080 0.000 1.116 273 H CB -0.295 29.451 29.762 -0.026 0.000 1.560 273 H HN 0.824 nan 8.280 nan 0.000 0.548 274 H N -0.751 118.341 119.070 0.036 0.000 2.489 274 H HA -0.037 4.515 4.556 -0.006 0.000 0.293 274 H C 1.189 176.522 175.328 0.008 0.000 1.066 274 H CA 0.972 57.027 56.048 0.011 0.000 1.305 274 H CB 0.041 29.800 29.762 -0.005 0.000 1.386 274 H HN 0.025 nan 8.280 nan 0.000 0.551 275 N N 0.857 119.326 118.700 -0.385 0.000 2.515 275 N HA -0.004 4.732 4.740 -0.006 0.000 0.185 275 N C -0.244 175.212 175.510 -0.090 0.000 1.109 275 N CA 0.361 53.306 53.050 -0.174 0.000 0.903 275 N CB 0.215 38.580 38.487 -0.202 0.000 0.969 275 N HN 0.209 nan 8.380 nan 0.000 0.450 276 V N 3.171 123.046 119.914 -0.065 0.000 2.529 276 V HA 0.045 4.161 4.120 -0.006 0.000 0.292 276 V C 0.830 176.837 176.094 -0.144 0.000 1.028 276 V CA -0.330 61.927 62.300 -0.073 0.000 1.074 276 V CB 0.441 32.255 31.823 -0.016 0.000 0.958 276 V HN 0.091 nan 8.190 nan 0.000 0.481 277 R N 3.498 123.836 120.500 -0.271 0.000 2.560 277 R HA 0.564 4.900 4.340 -0.006 0.000 0.270 277 R C -0.529 175.613 176.300 -0.263 0.000 1.074 277 R CA -0.829 55.096 56.100 -0.291 0.000 1.140 277 R CB 0.844 30.877 30.300 -0.445 0.000 1.073 277 R HN 0.552 nan 8.270 nan 0.000 0.527 278 L N 1.999 123.128 121.223 -0.157 0.000 2.341 278 L HA 0.486 4.822 4.340 -0.006 0.000 0.278 278 L C -1.246 175.542 176.870 -0.136 0.000 1.005 278 L CA -0.354 54.386 54.840 -0.167 0.000 0.818 278 L CB 1.338 43.300 42.059 -0.162 0.000 1.259 278 L HN 0.450 nan 8.230 nan 0.000 0.418 279 L N 5.842 126.966 121.223 -0.165 0.000 2.362 279 L HA 0.576 4.912 4.340 -0.006 0.000 0.275 279 L C 0.101 176.900 176.870 -0.120 0.000 0.998 279 L CA -0.757 54.002 54.840 -0.135 0.000 0.820 279 L CB 1.797 43.767 42.059 -0.148 0.000 1.270 279 L HN 0.785 nan 8.230 nan 0.000 0.415 280 M N 2.036 121.575 119.600 -0.102 0.000 2.371 280 M HA 0.563 5.040 4.480 -0.006 0.000 0.301 280 M C 0.595 176.821 176.300 -0.123 0.000 1.173 280 M CA -0.198 55.047 55.300 -0.091 0.000 1.020 280 M CB 1.495 34.065 32.600 -0.050 0.000 1.490 280 M HN 0.536 nan 8.290 nan 0.000 0.485 281 L N -0.006 121.117 121.223 -0.167 0.000 3.899 281 L HA -0.326 4.011 4.340 -0.006 0.000 0.053 281 L C 0.306 176.888 176.870 -0.479 0.000 4.232 281 L CA 2.850 57.457 54.840 -0.387 0.000 0.723 281 L CB -1.805 40.063 42.059 -0.317 0.000 3.465 281 L HN 1.151 nan 8.230 nan 0.000 0.962 282 D N 0.582 120.751 120.400 -0.385 0.000 2.699 282 D HA -0.087 4.550 4.640 -0.006 0.000 0.239 282 D C -0.413 175.291 176.300 -0.993 0.000 1.136 282 D CA 1.457 55.163 54.000 -0.490 0.000 0.668 282 D CB -0.727 39.862 40.800 -0.352 0.000 1.060 282 D HN 0.716 nan 8.370 nan 0.000 0.429 283 D N -0.941 118.955 120.400 -0.841 0.000 2.692 283 D HA 0.153 4.789 4.640 -0.006 0.000 0.303 283 D C -0.448 175.640 176.300 -0.354 0.000 1.278 283 D CA -0.455 53.097 54.000 -0.748 0.000 0.852 283 D CB 0.726 41.113 40.800 -0.689 0.000 1.375 283 D HN -0.153 nan 8.370 nan 0.000 0.453 284 Q N 0.658 120.361 119.800 -0.162 0.000 2.342 284 Q HA -0.075 4.261 4.340 -0.006 0.000 0.330 284 Q C 1.138 177.126 176.000 -0.019 0.000 1.117 284 Q CA 0.681 56.517 55.803 0.054 0.000 1.010 284 Q CB 0.201 28.959 28.738 0.033 0.000 1.204 284 Q HN 0.516 nan 8.270 nan 0.000 0.400 285 R N 1.627 122.151 120.500 0.040 0.000 2.235 285 R HA -0.076 4.261 4.340 -0.006 0.000 0.213 285 R C 1.690 177.956 176.300 -0.056 0.000 1.059 285 R CA 1.010 57.068 56.100 -0.071 0.000 0.997 285 R CB -0.591 29.611 30.300 -0.163 0.000 0.884 285 R HN 0.537 nan 8.270 nan 0.000 0.462 286 L N -0.127 121.091 121.223 -0.008 0.000 2.187 286 L HA -0.053 4.283 4.340 -0.006 0.000 0.213 286 L C 1.810 178.698 176.870 0.030 0.000 1.100 286 L CA 1.161 56.009 54.840 0.014 0.000 0.765 286 L CB -0.686 41.404 42.059 0.052 0.000 0.904 286 L HN 0.077 nan 8.230 nan 0.000 0.437 287 L N 0.321 121.545 121.223 0.001 0.000 2.675 287 L HA 0.111 4.448 4.340 -0.006 0.000 0.238 287 L C 0.539 177.501 176.870 0.152 0.000 1.155 287 L CA 0.250 55.126 54.840 0.060 0.000 0.881 287 L CB -0.299 41.631 42.059 -0.215 0.000 1.008 287 L HN 0.242 nan 8.230 nan 0.000 0.443 288 L N 0.183 121.459 121.223 0.089 0.000 2.330 288 L HA 0.338 4.674 4.340 -0.006 0.000 0.271 288 L C -1.434 175.508 176.870 0.119 0.000 1.013 288 L CA -1.551 53.360 54.840 0.117 0.000 0.816 288 L CB 1.775 43.868 42.059 0.057 0.000 1.287 288 L HN -0.206 nan 8.230 nan 0.000 0.435 289 P HA -0.030 nan 4.420 nan 0.000 0.255 289 P C 0.916 178.361 177.300 0.242 0.000 1.248 289 P CA 0.513 63.728 63.100 0.192 0.000 0.807 289 P CB 0.112 31.919 31.700 0.178 0.000 1.150 290 H N -0.412 118.753 119.070 0.158 0.000 2.289 290 H HA -0.172 4.381 4.556 -0.006 0.000 0.296 290 H C 1.508 176.921 175.328 0.142 0.000 1.091 290 H CA 2.142 58.271 56.048 0.134 0.000 1.274 290 H CB -0.921 28.908 29.762 0.111 0.000 1.364 290 H HN 0.000 nan 8.280 nan 0.000 0.490 291 W N 0.555 121.798 121.300 -0.095 0.000 2.325 291 W HA -0.199 4.457 4.660 -0.006 0.000 0.299 291 W C 2.899 179.303 176.519 -0.192 0.000 1.215 291 W CA 2.406 59.645 57.345 -0.176 0.000 1.244 291 W CB -0.739 28.668 29.460 -0.088 0.000 1.140 291 W HN 0.405 nan 8.180 nan 0.000 0.523 292 A N -0.222 122.653 122.820 0.091 0.000 1.897 292 A HA -0.168 4.149 4.320 -0.006 0.000 0.215 292 A C 1.890 179.314 177.584 -0.265 0.000 1.181 292 A CA 1.754 53.721 52.037 -0.115 0.000 0.620 292 A CB -0.613 18.360 19.000 -0.045 0.000 0.821 292 A HN 0.272 nan 8.150 nan 0.000 0.443 293 K N -0.286 120.133 120.400 0.032 0.000 2.020 293 K HA -0.133 4.184 4.320 -0.006 0.000 0.212 293 K C 1.834 178.395 176.600 -0.066 0.000 1.050 293 K CA 1.732 58.100 56.287 0.135 0.000 0.929 293 K CB -0.567 32.024 32.500 0.151 0.000 0.714 293 K HN 0.260 nan 8.250 nan 0.000 0.443 294 V N 0.859 120.642 119.914 -0.220 0.000 2.287 294 V HA -0.246 3.870 4.120 -0.006 0.000 0.248 294 V C 2.231 178.206 176.094 -0.198 0.000 1.053 294 V CA 1.708 63.851 62.300 -0.263 0.000 1.027 294 V CB -0.411 31.132 31.823 -0.467 0.000 0.646 294 V HN 0.128 nan 8.190 nan 0.000 0.447 295 V N -0.717 119.072 119.914 -0.209 0.000 2.346 295 V HA -0.103 4.013 4.120 -0.006 0.000 0.244 295 V C 2.071 178.051 176.094 -0.189 0.000 1.037 295 V CA 1.661 63.858 62.300 -0.172 0.000 1.029 295 V CB -0.341 31.403 31.823 -0.132 0.000 0.663 295 V HN 0.418 nan 8.190 nan 0.000 0.454 296 L N 0.495 121.531 121.223 -0.312 0.000 2.446 296 L HA 0.009 4.345 4.340 -0.006 0.000 0.219 296 L C 2.263 179.048 176.870 -0.143 0.000 1.116 296 L CA 1.226 55.836 54.840 -0.384 0.000 0.844 296 L CB -0.480 41.003 42.059 -0.961 0.000 0.970 296 L HN 0.524 nan 8.230 nan 0.000 0.457 297 T N -4.431 110.102 114.554 -0.034 0.000 3.219 297 T HA -0.027 4.319 4.350 -0.006 0.000 0.249 297 T C 0.444 175.147 174.700 0.005 0.000 1.099 297 T CA -0.211 61.930 62.100 0.068 0.000 0.988 297 T CB -0.275 68.655 68.868 0.104 0.000 0.999 297 T HN 0.025 nan 8.240 nan 0.000 0.550 298 D N 2.154 122.532 120.400 -0.036 0.000 2.464 298 D HA 0.263 4.900 4.640 -0.006 0.000 0.243 298 D C -1.658 174.614 176.300 -0.047 0.000 1.104 298 D CA -2.521 51.456 54.000 -0.038 0.000 0.883 298 D CB 2.116 42.888 40.800 -0.047 0.000 1.050 298 D HN 0.004 nan 8.370 nan 0.000 0.524 299 P HA -0.170 nan 4.420 nan 0.000 0.220 299 P C 1.004 178.249 177.300 -0.091 0.000 1.144 299 P CA 0.749 63.813 63.100 -0.061 0.000 0.800 299 P CB 0.707 32.377 31.700 -0.049 0.000 0.772 300 E N 0.226 120.387 120.200 -0.065 0.000 2.150 300 E HA -0.062 4.284 4.350 -0.006 0.000 0.193 300 E C 2.095 178.686 176.600 -0.015 0.000 0.985 300 E CA 1.370 57.738 56.400 -0.053 0.000 0.814 300 E CB -0.872 28.822 29.700 -0.011 0.000 0.752 300 E HN 0.171 nan 8.360 nan 0.000 0.466 301 A N 0.092 122.904 122.820 -0.013 0.000 1.943 301 A HA 0.247 4.563 4.320 -0.006 0.000 0.213 301 A C 2.314 179.879 177.584 -0.032 0.000 1.181 301 A CA 1.153 53.199 52.037 0.014 0.000 0.653 301 A CB -0.579 18.405 19.000 -0.026 0.000 0.833 301 A HN 0.281 nan 8.150 nan 0.000 0.451 302 A N 1.548 124.316 122.820 -0.086 0.000 1.940 302 A HA -0.207 4.109 4.320 -0.006 0.000 0.219 302 A C 2.061 179.571 177.584 -0.122 0.000 1.176 302 A CA 2.044 54.019 52.037 -0.104 0.000 0.631 302 A CB -0.607 18.337 19.000 -0.093 0.000 0.814 302 A HN 0.700 nan 8.150 nan 0.000 0.446 303 K N -1.631 118.640 120.400 -0.215 0.000 2.211 303 K HA -0.168 4.148 4.320 -0.006 0.000 0.204 303 K C 1.440 177.857 176.600 -0.306 0.000 1.047 303 K CA 1.902 57.998 56.287 -0.319 0.000 0.935 303 K CB -0.526 31.684 32.500 -0.484 0.000 0.728 303 K HN 0.604 nan 8.250 nan 0.000 0.452 304 Y N 0.887 121.142 120.300 -0.076 0.000 2.500 304 Y HA 0.167 4.714 4.550 -0.006 0.000 0.270 304 Y C 0.280 176.124 175.900 -0.094 0.000 1.134 304 Y CA -0.776 57.267 58.100 -0.094 0.000 1.293 304 Y CB 1.068 39.448 38.460 -0.134 0.000 1.063 304 Y HN -0.197 nan 8.280 nan 0.000 0.534 305 V N 1.004 120.939 119.914 0.036 0.000 2.334 305 V HA 0.008 4.125 4.120 -0.006 0.000 0.267 305 V C 0.744 176.849 176.094 0.018 0.000 1.040 305 V CA -0.326 61.969 62.300 -0.008 0.000 0.866 305 V CB 0.665 32.451 31.823 -0.063 0.000 1.019 305 V HN 0.316 nan 8.190 nan 0.000 0.468 306 H N 4.239 123.269 119.070 -0.066 0.000 2.428 306 H HA 0.241 4.793 4.556 -0.006 0.000 0.296 306 H C 0.828 176.139 175.328 -0.029 0.000 1.062 306 H CA 1.177 57.196 56.048 -0.048 0.000 1.350 306 H CB 0.419 30.136 29.762 -0.074 0.000 1.403 306 H HN 0.712 nan 8.280 nan 0.000 0.533 307 G N -1.100 107.581 108.800 -0.198 0.000 2.608 307 G HA2 0.449 4.405 3.960 -0.006 0.000 0.291 307 G HA3 0.449 4.405 3.960 -0.006 0.000 0.291 307 G C -1.561 173.279 174.900 -0.100 0.000 1.425 307 G CA -0.660 44.310 45.100 -0.217 0.000 0.787 307 G HN 0.144 nan 8.290 nan 0.000 0.484 308 I N 1.211 121.756 120.570 -0.042 0.000 2.362 308 I HA 0.558 4.725 4.170 -0.006 0.000 0.289 308 I C 0.537 176.676 176.117 0.035 0.000 0.994 308 I CA -0.737 60.551 61.300 -0.021 0.000 1.158 308 I CB 1.877 39.870 38.000 -0.013 0.000 1.315 308 I HN 0.606 nan 8.210 nan 0.000 0.451 309 A N 6.793 129.618 122.820 0.009 0.000 2.290 309 A HA 0.751 5.067 4.320 -0.006 0.000 0.310 309 A C -0.318 177.245 177.584 -0.035 0.000 1.202 309 A CA -0.480 51.597 52.037 0.066 0.000 0.837 309 A CB 0.985 20.036 19.000 0.084 0.000 1.139 309 A HN 0.630 nan 8.150 nan 0.000 0.509 310 V N 0.807 120.712 119.914 -0.015 0.000 2.769 310 V HA 0.749 4.866 4.120 -0.006 0.000 0.312 310 V C -0.772 175.355 176.094 0.055 0.000 1.061 310 V CA -0.809 61.466 62.300 -0.041 0.000 0.931 310 V CB 1.469 33.258 31.823 -0.057 0.000 1.010 310 V HN 0.859 nan 8.190 nan 0.000 0.433 311 H N 2.387 121.366 119.070 -0.152 0.000 2.533 311 H HA 0.753 5.305 4.556 -0.006 0.000 0.343 311 H C -1.575 173.782 175.328 0.049 0.000 1.160 311 H CA -0.971 54.970 56.048 -0.178 0.000 1.218 311 H CB 1.721 31.379 29.762 -0.175 0.000 1.566 311 H HN 0.913 nan 8.280 nan 0.000 0.522 312 W N 2.519 123.647 121.300 -0.288 0.000 3.211 312 W HA 0.280 4.936 4.660 -0.006 0.000 0.335 312 W C -1.575 174.776 176.519 -0.281 0.000 1.113 312 W CA -0.906 56.338 57.345 -0.168 0.000 1.235 312 W CB 0.861 30.292 29.460 -0.049 0.000 1.365 312 W HN 0.451 nan 8.180 nan 0.000 0.476 313 Y N 5.907 125.719 120.300 -0.813 0.000 2.539 313 Y HA 0.155 4.702 4.550 -0.006 0.000 0.352 313 Y C 1.352 176.750 175.900 -0.837 0.000 1.004 313 Y CA -0.114 57.623 58.100 -0.606 0.000 1.278 313 Y CB 0.387 38.589 38.460 -0.431 0.000 1.136 313 Y HN 0.298 nan 8.280 nan 0.000 0.528 314 L N 1.643 122.752 121.223 -0.191 0.000 2.376 314 L HA -0.104 4.232 4.340 -0.006 0.000 0.219 314 L C 1.160 178.058 176.870 0.046 0.000 1.133 314 L CA 0.592 55.449 54.840 0.028 0.000 0.816 314 L CB -0.072 42.129 42.059 0.236 0.000 0.933 314 L HN 0.615 nan 8.230 nan 0.000 0.449 315 D N 0.074 120.471 120.400 -0.004 0.000 2.350 315 D HA -0.045 4.592 4.640 -0.006 0.000 0.216 315 D C 0.640 176.768 176.300 -0.285 0.000 0.968 315 D CA 0.979 54.901 54.000 -0.130 0.000 0.894 315 D CB 0.113 40.765 40.800 -0.246 0.000 0.909 315 D HN 0.167 nan 8.370 nan 0.000 0.520 316 F N -0.472 119.384 119.950 -0.156 0.000 2.450 316 F HA 0.497 5.021 4.527 -0.006 0.000 0.361 316 F C 0.473 176.628 175.800 0.592 0.000 1.092 316 F CA -0.976 57.059 58.000 0.058 0.000 1.105 316 F CB 0.956 39.920 39.000 -0.059 0.000 1.458 316 F HN -0.384 nan 8.300 nan 0.000 0.496 317 L N 1.222 123.010 121.223 0.941 0.000 2.563 317 L HA 0.502 4.839 4.340 -0.006 0.000 0.259 317 L C -1.040 176.052 176.870 0.371 0.000 1.034 317 L CA -0.431 54.806 54.840 0.662 0.000 0.899 317 L CB 1.146 43.422 42.059 0.362 0.000 1.159 317 L HN 0.687 nan 8.230 nan 0.000 0.456 318 A N 3.922 126.785 122.820 0.071 0.000 2.305 318 A HA 0.923 5.240 4.320 -0.006 0.000 0.322 318 A C -2.316 175.121 177.584 -0.245 0.000 1.187 318 A CA -1.162 50.803 52.037 -0.120 0.000 0.825 318 A CB 0.448 19.309 19.000 -0.232 0.000 1.164 318 A HN 0.357 nan 8.150 nan 0.000 0.498 319 P HA 0.395 nan 4.420 nan 0.000 0.274 319 P C 0.355 177.478 177.300 -0.296 0.000 1.231 319 P CA 0.041 63.035 63.100 -0.176 0.000 0.790 319 P CB 1.662 33.303 31.700 -0.099 0.000 0.951 320 A N 2.115 124.677 122.820 -0.430 0.000 2.014 320 A HA 0.011 4.328 4.320 -0.006 0.000 0.210 320 A C 2.146 179.276 177.584 -0.758 0.000 1.188 320 A CA 0.838 52.485 52.037 -0.650 0.000 0.731 320 A CB -0.580 17.905 19.000 -0.857 0.000 0.858 320 A HN 0.558 nan 8.150 nan 0.000 0.464 321 K N 0.480 120.449 120.400 -0.718 0.000 2.032 321 K HA -0.101 4.216 4.320 -0.006 0.000 0.209 321 K C 2.009 178.540 176.600 -0.116 0.000 1.048 321 K CA 1.514 57.617 56.287 -0.306 0.000 0.927 321 K CB -0.381 32.101 32.500 -0.030 0.000 0.712 321 K HN 0.322 nan 8.250 nan 0.000 0.441 322 A N -0.060 122.693 122.820 -0.112 0.000 2.032 322 A HA -0.217 4.099 4.320 -0.006 0.000 0.221 322 A C 2.028 179.590 177.584 -0.036 0.000 1.165 322 A CA 2.502 54.508 52.037 -0.052 0.000 0.645 322 A CB -0.826 18.145 19.000 -0.049 0.000 0.807 322 A HN 0.693 nan 8.150 nan 0.000 0.453 323 T N -3.734 110.772 114.554 -0.080 0.000 3.311 323 T HA 0.231 4.578 4.350 -0.006 0.000 0.239 323 T C 1.757 176.454 174.700 -0.005 0.000 0.976 323 T CA 0.514 62.588 62.100 -0.044 0.000 1.283 323 T CB -0.628 68.184 68.868 -0.093 0.000 1.113 323 T HN 0.140 nan 8.240 nan 0.000 0.392 324 L N 1.459 122.654 121.223 -0.047 0.000 2.141 324 L HA 0.192 4.529 4.340 -0.006 0.000 0.209 324 L C 3.012 179.998 176.870 0.195 0.000 1.094 324 L CA 1.461 56.337 54.840 0.061 0.000 0.763 324 L CB -0.958 41.122 42.059 0.036 0.000 0.908 324 L HN 0.563 nan 8.230 nan 0.000 0.437 325 G N -0.136 108.763 108.800 0.164 0.000 2.424 325 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.214 325 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.214 325 G C 1.451 176.475 174.900 0.206 0.000 1.202 325 G CA 0.675 45.961 45.100 0.310 0.000 0.793 325 G HN 0.295 nan 8.290 nan 0.000 0.534 326 E N 0.404 120.675 120.200 0.118 0.000 2.110 326 E HA -0.090 4.257 4.350 -0.006 0.000 0.193 326 E C 2.582 179.225 176.600 0.071 0.000 0.988 326 E CA 1.765 58.210 56.400 0.074 0.000 0.804 326 E CB -0.540 29.193 29.700 0.054 0.000 0.745 326 E HN 0.339 nan 8.360 nan 0.000 0.458 327 T N -0.043 114.586 114.554 0.124 0.000 2.708 327 T HA -0.198 4.148 4.350 -0.006 0.000 0.266 327 T C 1.661 176.459 174.700 0.162 0.000 1.037 327 T CA 1.430 63.642 62.100 0.187 0.000 1.146 327 T CB -0.572 68.410 68.868 0.190 0.000 0.865 327 T HN 0.384 nan 8.240 nan 0.000 0.435 328 H N 2.076 121.176 119.070 0.050 0.000 2.352 328 H HA -0.111 4.441 4.556 -0.006 0.000 0.299 328 H C 2.594 177.855 175.328 -0.111 0.000 1.097 328 H CA 2.015 58.022 56.048 -0.068 0.000 1.311 328 H CB 0.037 29.610 29.762 -0.316 0.000 1.377 328 H HN 0.403 nan 8.280 nan 0.000 0.504 329 R N 0.439 120.883 120.500 -0.093 0.000 2.081 329 R HA -0.079 4.257 4.340 -0.006 0.000 0.235 329 R C 2.500 178.633 176.300 -0.277 0.000 1.131 329 R CA 1.632 57.635 56.100 -0.162 0.000 0.960 329 R CB -0.740 29.537 30.300 -0.040 0.000 0.856 329 R HN 0.268 nan 8.270 nan 0.000 0.436 330 L N -0.314 120.712 121.223 -0.329 0.000 2.093 330 L HA 0.009 4.346 4.340 -0.006 0.000 0.208 330 L C 0.473 176.690 176.870 -1.088 0.000 1.085 330 L CA 1.027 55.438 54.840 -0.716 0.000 0.755 330 L CB 0.027 41.598 42.059 -0.813 0.000 0.904 330 L HN 0.171 nan 8.230 nan 0.000 0.435 331 F N -1.487 118.383 119.950 -0.134 0.000 2.646 331 F HA 0.299 4.822 4.527 -0.006 0.000 0.336 331 F C -1.690 173.974 175.800 -0.227 0.000 1.437 331 F CA -1.592 56.327 58.000 -0.135 0.000 1.142 331 F CB 0.143 39.099 39.000 -0.073 0.000 1.530 331 F HN -0.181 nan 8.300 nan 0.000 0.591 332 P HA -0.139 nan 4.420 nan 0.000 0.221 332 P C 0.760 177.972 177.300 -0.146 0.000 1.145 332 P CA 1.364 64.115 63.100 -0.582 0.000 0.795 332 P CB 0.393 31.805 31.700 -0.480 0.000 0.775 333 N N -1.332 117.348 118.700 -0.034 0.000 2.336 333 N HA 0.025 4.761 4.740 -0.006 0.000 0.189 333 N C -0.272 175.263 175.510 0.041 0.000 1.113 333 N CA 0.455 53.522 53.050 0.029 0.000 0.858 333 N CB -0.136 38.367 38.487 0.028 0.000 0.970 333 N HN 0.035 nan 8.380 nan 0.000 0.471 334 T N 1.878 116.460 114.554 0.047 0.000 2.770 334 T HA 0.292 4.639 4.350 -0.006 0.000 0.297 334 T C 0.333 175.039 174.700 0.010 0.000 0.997 334 T CA -0.775 61.324 62.100 -0.001 0.000 0.949 334 T CB 0.582 69.442 68.868 -0.015 0.000 0.941 334 T HN 0.093 nan 8.240 nan 0.000 0.457 335 M N 3.331 122.890 119.600 -0.068 0.000 2.250 335 M HA 0.329 4.806 4.480 -0.006 0.000 0.337 335 M C -0.887 175.456 176.300 0.070 0.000 1.161 335 M CA 0.301 55.609 55.300 0.014 0.000 1.088 335 M CB -0.335 32.254 32.600 -0.019 0.000 1.639 335 M HN 0.373 nan 8.290 nan 0.000 0.447 336 L N 4.106 125.416 121.223 0.146 0.000 2.282 336 L HA 0.661 4.997 4.340 -0.006 0.000 0.288 336 L C -1.146 175.849 176.870 0.209 0.000 1.033 336 L CA -0.164 54.768 54.840 0.153 0.000 0.807 336 L CB 0.985 43.136 42.059 0.153 0.000 1.209 336 L HN 0.831 nan 8.230 nan 0.000 0.423 337 F N 3.296 123.257 119.950 0.019 0.000 2.573 337 F HA 0.661 5.184 4.527 -0.006 0.000 0.316 337 F C -0.374 175.412 175.800 -0.023 0.000 1.148 337 F CA -0.733 57.279 58.000 0.021 0.000 0.940 337 F CB 1.350 40.406 39.000 0.092 0.000 1.214 337 F HN 0.415 nan 8.300 nan 0.000 0.448 338 A N 3.590 125.995 122.820 -0.692 0.000 2.302 338 A HA 0.473 4.789 4.320 -0.006 0.000 0.295 338 A C 0.507 177.555 177.584 -0.894 0.000 1.235 338 A CA 0.267 51.913 52.037 -0.652 0.000 0.876 338 A CB 0.080 18.694 19.000 -0.644 0.000 1.133 338 A HN 0.995 nan 8.150 nan 0.000 0.533 339 S N 1.254 116.689 115.700 -0.443 0.000 2.511 339 S HA 0.247 4.714 4.470 -0.006 0.000 0.214 339 S C 0.313 174.672 174.600 -0.402 0.000 0.997 339 S CA 0.224 58.297 58.200 -0.212 0.000 0.908 339 S CB 0.169 63.456 63.200 0.144 0.000 0.803 339 S HN 0.782 nan 8.310 nan 0.000 0.504 340 E N -0.120 119.666 120.200 -0.690 0.000 2.397 340 E HA 0.599 4.945 4.350 -0.006 0.000 0.293 340 E C -1.904 174.152 176.600 -0.905 0.000 0.930 340 E CA -0.413 55.453 56.400 -0.890 0.000 0.793 340 E CB 1.899 30.765 29.700 -1.391 0.000 1.259 340 E HN 0.350 nan 8.360 nan 0.000 0.406 341 A N 2.281 124.595 122.820 -0.842 0.000 2.435 341 A HA 0.890 5.207 4.320 -0.006 0.000 0.304 341 A C -0.806 176.544 177.584 -0.390 0.000 1.064 341 A CA -0.481 51.142 52.037 -0.690 0.000 0.727 341 A CB 1.030 19.537 19.000 -0.822 0.000 1.284 341 A HN 0.828 nan 8.150 nan 0.000 0.415 342 C N 0.008 119.147 119.300 -0.268 0.000 3.288 342 C HA 0.924 5.380 4.460 -0.006 0.000 0.318 342 C C -0.508 174.568 174.990 0.144 0.000 1.356 342 C CA -0.123 58.932 59.018 0.062 0.000 1.359 342 C CB 0.736 28.561 27.740 0.142 0.000 1.688 342 C HN 1.909 nan 8.230 nan 0.000 0.467 343 V N -0.914 119.157 119.914 0.263 0.000 3.126 343 V HA 1.026 5.143 4.120 -0.006 0.000 0.314 343 V C 0.609 176.782 176.094 0.132 0.000 1.138 343 V CA 0.188 62.600 62.300 0.187 0.000 1.034 343 V CB 1.008 32.944 31.823 0.187 0.000 1.075 343 V HN 2.831 nan 8.190 nan 0.000 0.442 344 G N 0.794 109.627 108.800 0.055 0.000 2.192 344 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.193 344 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.193 344 G C 0.698 175.613 174.900 0.025 0.000 0.999 344 G CA 0.312 45.416 45.100 0.007 0.000 0.659 344 G HN 1.238 nan 8.290 nan 0.000 0.503 345 S N -0.032 115.713 115.700 0.075 0.000 2.584 345 S HA 0.068 4.534 4.470 -0.006 0.000 0.240 345 S C 1.143 175.718 174.600 -0.042 0.000 0.975 345 S CA 1.028 59.280 58.200 0.086 0.000 0.949 345 S CB 0.100 63.422 63.200 0.204 0.000 0.761 345 S HN 0.593 nan 8.310 nan 0.000 0.536 346 K N 1.721 121.991 120.400 -0.217 0.000 2.491 346 K HA -0.002 4.314 4.320 -0.006 0.000 0.279 346 K C 0.737 177.053 176.600 -0.473 0.000 1.026 346 K CA -0.038 55.901 56.287 -0.579 0.000 1.070 346 K CB 0.066 32.103 32.500 -0.772 0.000 0.887 346 K HN 0.386 nan 8.250 nan 0.000 0.481 347 F N 2.869 122.513 119.950 -0.509 0.000 2.530 347 F HA 0.144 4.667 4.527 -0.006 0.000 0.292 347 F C 1.158 176.986 175.800 0.046 0.000 1.109 347 F CA -0.189 57.755 58.000 -0.093 0.000 1.450 347 F CB -0.116 38.939 39.000 0.091 0.000 1.114 347 F HN 0.662 nan 8.300 nan 0.000 0.560 348 W N 1.716 122.630 121.300 -0.642 0.000 2.640 348 W HA 0.366 5.022 4.660 -0.006 0.000 0.268 348 W C -0.052 176.388 176.519 -0.131 0.000 1.263 348 W CA -0.200 56.913 57.345 -0.386 0.000 1.344 348 W CB -0.720 28.404 29.460 -0.561 0.000 1.093 348 W HN -0.128 nan 8.180 nan 0.000 0.603 349 E N 2.367 122.207 120.200 -0.599 0.000 2.266 349 E HA 0.086 4.432 4.350 -0.006 0.000 0.277 349 E C 0.561 177.048 176.600 -0.189 0.000 1.018 349 E CA -0.657 55.551 56.400 -0.320 0.000 0.840 349 E CB 1.004 30.428 29.700 -0.460 0.000 1.082 349 E HN 0.220 nan 8.360 nan 0.000 0.395 350 Q N 1.153 120.919 119.800 -0.057 0.000 2.870 350 Q HA 0.083 4.419 4.340 -0.006 0.000 0.189 350 Q C 0.603 176.572 176.000 -0.051 0.000 1.161 350 Q CA -0.262 55.526 55.803 -0.024 0.000 1.248 350 Q CB 0.009 28.752 28.738 0.008 0.000 1.302 350 Q HN 0.337 nan 8.270 nan 0.000 0.693 351 S N -0.734 114.962 115.700 -0.007 0.000 2.371 351 S HA 0.054 4.520 4.470 -0.006 0.000 0.221 351 S C 0.560 175.145 174.600 -0.026 0.000 1.036 351 S CA 0.263 58.482 58.200 0.032 0.000 0.965 351 S CB 0.422 63.704 63.200 0.137 0.000 0.845 351 S HN 0.378 nan 8.310 nan 0.000 0.475 352 V N 3.243 123.109 119.914 -0.080 0.000 2.328 352 V HA 0.374 4.490 4.120 -0.006 0.000 0.278 352 V C -0.207 175.724 176.094 -0.272 0.000 1.021 352 V CA -0.452 61.758 62.300 -0.150 0.000 0.838 352 V CB 1.078 32.816 31.823 -0.141 0.000 0.999 352 V HN 0.221 nan 8.190 nan 0.000 0.447 353 R N 5.049 125.313 120.500 -0.394 0.000 2.522 353 R HA 0.417 4.754 4.340 -0.006 0.000 0.290 353 R C -0.610 175.225 176.300 -0.776 0.000 1.216 353 R CA -0.542 55.047 56.100 -0.852 0.000 1.250 353 R CB 0.777 30.573 30.300 -0.840 0.000 1.143 353 R HN 0.614 nan 8.270 nan 0.000 0.553 354 L N 2.293 123.130 121.223 -0.644 0.000 2.654 354 L HA -0.049 4.288 4.340 -0.006 0.000 0.271 354 L C 1.270 178.043 176.870 -0.161 0.000 1.169 354 L CA 0.952 55.524 54.840 -0.447 0.000 0.947 354 L CB 0.339 41.898 42.059 -0.833 0.000 1.232 354 L HN 0.992 nan 8.230 nan 0.000 0.486 355 G N 1.989 110.757 108.800 -0.054 0.000 2.159 355 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.227 355 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.227 355 G C 0.369 175.360 174.900 0.152 0.000 0.986 355 G CA 0.109 45.283 45.100 0.123 0.000 0.651 355 G HN 0.630 nan 8.290 nan 0.000 0.523 356 S N 0.219 115.935 115.700 0.026 0.000 2.457 356 S HA 0.233 4.700 4.470 -0.006 0.000 0.294 356 S C 1.219 175.894 174.600 0.125 0.000 1.201 356 S CA 0.440 58.676 58.200 0.061 0.000 1.112 356 S CB -0.200 62.949 63.200 -0.085 0.000 1.018 356 S HN 0.462 nan 8.310 nan 0.000 0.511 357 W N 4.569 125.880 121.300 0.019 0.000 2.467 357 W HA -0.106 4.551 4.660 -0.006 0.000 0.275 357 W C 1.155 177.659 176.519 -0.025 0.000 1.239 357 W CA 1.275 58.636 57.345 0.026 0.000 1.266 357 W CB -0.251 29.225 29.460 0.027 0.000 1.112 357 W HN 0.829 nan 8.180 nan 0.000 0.576 358 D N 0.118 120.552 120.400 0.057 0.000 2.144 358 D HA -0.182 4.454 4.640 -0.006 0.000 0.199 358 D C 2.198 178.434 176.300 -0.106 0.000 0.984 358 D CA 1.640 55.631 54.000 -0.014 0.000 0.834 358 D CB -0.016 40.815 40.800 0.052 0.000 0.955 358 D HN 0.033 nan 8.370 nan 0.000 0.465 359 R N -0.701 119.730 120.500 -0.115 0.000 2.189 359 R HA 0.090 4.426 4.340 -0.006 0.000 0.218 359 R C 2.271 178.415 176.300 -0.260 0.000 1.074 359 R CA 0.853 56.877 56.100 -0.126 0.000 0.991 359 R CB -0.107 30.119 30.300 -0.124 0.000 0.883 359 R HN 0.172 nan 8.270 nan 0.000 0.457 360 G N 0.942 109.466 108.800 -0.460 0.000 2.414 360 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.215 360 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.215 360 G C 1.409 175.618 174.900 -1.152 0.000 1.188 360 G CA 0.479 45.057 45.100 -0.870 0.000 0.783 360 G HN 0.133 nan 8.290 nan 0.000 0.537 361 M N 0.049 119.073 119.600 -0.960 0.000 2.159 361 M HA -0.098 4.378 4.480 -0.006 0.000 0.263 361 M C 2.742 178.996 176.300 -0.076 0.000 1.063 361 M CA 1.267 56.305 55.300 -0.436 0.000 1.110 361 M CB -0.452 32.041 32.600 -0.179 0.000 1.374 361 M HN 0.261 nan 8.290 nan 0.000 0.411 362 Q N -0.360 119.432 119.800 -0.012 0.000 2.077 362 Q HA -0.229 4.108 4.340 -0.006 0.000 0.206 362 Q C 1.991 178.152 176.000 0.268 0.000 0.989 362 Q CA 1.883 57.789 55.803 0.173 0.000 0.853 362 Q CB -0.317 28.539 28.738 0.197 0.000 0.907 362 Q HN 0.481 nan 8.270 nan 0.000 0.418 363 Y N 0.526 120.821 120.300 -0.008 0.000 2.097 363 Y HA -0.248 4.299 4.550 -0.005 0.000 0.282 363 Y C 2.853 178.638 175.900 -0.191 0.000 1.152 363 Y CA 1.633 59.711 58.100 -0.038 0.000 1.136 363 Y CB -0.600 37.844 38.460 -0.026 0.000 0.975 363 Y HN 0.208 nan 8.280 nan 0.000 0.498 364 S N -1.638 114.128 115.700 0.110 0.000 2.436 364 S HA -0.167 4.300 4.470 -0.006 0.000 0.228 364 S C 1.959 176.601 174.600 0.069 0.000 1.014 364 S CA 1.032 59.319 58.200 0.145 0.000 0.950 364 S CB -0.760 62.771 63.200 0.552 0.000 0.784 364 S HN 0.608 nan 8.310 nan 0.000 0.504 365 H N 1.412 120.505 119.070 0.039 0.000 2.423 365 H HA 0.021 4.573 4.556 -0.006 0.000 0.297 365 H C 2.237 177.561 175.328 -0.007 0.000 1.075 365 H CA 1.538 57.613 56.048 0.045 0.000 1.342 365 H CB -0.137 29.672 29.762 0.079 0.000 1.395 365 H HN 0.570 nan 8.280 nan 0.000 0.530 366 S N -0.004 115.661 115.700 -0.059 0.000 2.377 366 S HA -0.028 4.438 4.470 -0.006 0.000 0.223 366 S C 2.341 176.781 174.600 -0.267 0.000 1.030 366 S CA 0.634 58.798 58.200 -0.060 0.000 0.970 366 S CB -0.238 63.079 63.200 0.196 0.000 0.830 366 S HN 0.407 nan 8.310 nan 0.000 0.473 367 I N 1.428 121.592 120.570 -0.678 0.000 2.163 367 I HA -0.177 3.989 4.170 -0.006 0.000 0.243 367 I C 2.252 178.041 176.117 -0.546 0.000 1.085 367 I CA 1.444 62.141 61.300 -1.006 0.000 1.347 367 I CB -0.389 36.627 38.000 -1.640 0.000 1.044 367 I HN 0.335 nan 8.210 nan 0.000 0.408 368 I N 0.182 120.521 120.570 -0.384 0.000 2.179 368 I HA -0.279 3.887 4.170 -0.006 0.000 0.242 368 I C 2.516 178.542 176.117 -0.152 0.000 1.088 368 I CA 1.629 62.837 61.300 -0.152 0.000 1.357 368 I CB -0.682 37.313 38.000 -0.008 0.000 1.051 368 I HN 0.239 nan 8.210 nan 0.000 0.409 369 T N 0.429 114.860 114.554 -0.205 0.000 2.759 369 T HA -0.175 4.172 4.350 -0.006 0.000 0.269 369 T C 1.724 176.430 174.700 0.011 0.000 1.042 369 T CA 1.425 63.467 62.100 -0.098 0.000 1.140 369 T CB -0.386 68.377 68.868 -0.176 0.000 0.864 369 T HN 0.376 nan 8.240 nan 0.000 0.455 370 N N 0.759 119.430 118.700 -0.049 0.000 2.171 370 N HA 0.076 4.812 4.740 -0.006 0.000 0.184 370 N C 1.886 177.380 175.510 -0.028 0.000 1.021 370 N CA 0.825 53.879 53.050 0.007 0.000 0.854 370 N CB -0.150 38.382 38.487 0.075 0.000 0.994 370 N HN 0.331 nan 8.380 nan 0.000 0.426 371 L N 1.112 122.288 121.223 -0.079 0.000 2.141 371 L HA -0.059 4.278 4.340 -0.006 0.000 0.209 371 L C 2.127 178.875 176.870 -0.202 0.000 1.094 371 L CA 0.570 55.356 54.840 -0.090 0.000 0.763 371 L CB -0.209 41.831 42.059 -0.031 0.000 0.908 371 L HN 0.151 nan 8.230 nan 0.000 0.437 372 L N -1.645 119.438 121.223 -0.232 0.000 2.376 372 L HA -0.140 4.196 4.340 -0.006 0.000 0.219 372 L C 0.609 176.993 176.870 -0.811 0.000 1.133 372 L CA 0.791 55.351 54.840 -0.466 0.000 0.816 372 L CB -0.066 41.766 42.059 -0.378 0.000 0.933 372 L HN 0.258 nan 8.230 nan 0.000 0.449 373 Y N -1.008 119.062 120.300 -0.384 0.000 2.669 373 Y HA 0.236 4.782 4.550 -0.006 0.000 0.302 373 Y C 0.418 176.125 175.900 -0.321 0.000 1.000 373 Y CA -0.658 57.186 58.100 -0.426 0.000 1.222 373 Y CB -0.316 38.042 38.460 -0.170 0.000 1.209 373 Y HN 0.147 nan 8.280 nan 0.000 0.571 374 H N -3.117 115.873 119.070 -0.133 0.000 3.636 374 H HA -0.152 4.401 4.556 -0.006 0.000 0.179 374 H C 0.148 175.452 175.328 -0.039 0.000 0.968 374 H CA 0.592 56.545 56.048 -0.160 0.000 1.220 374 H CB -1.581 27.969 29.762 -0.353 0.000 1.023 374 H HN 0.100 nan 8.280 nan 0.000 0.366 375 V N 2.925 122.880 119.914 0.067 0.000 2.585 375 V HA 0.046 4.163 4.120 -0.006 0.000 0.296 375 V C 1.988 178.109 176.094 0.045 0.000 1.035 375 V CA 0.796 63.136 62.300 0.066 0.000 1.084 375 V CB 1.510 33.355 31.823 0.038 0.000 0.953 375 V HN 0.356 nan 8.190 nan 0.000 0.483 376 V N 1.738 121.707 119.914 0.090 0.000 3.644 376 V HA 0.646 4.762 4.120 -0.006 0.000 0.267 376 V C 0.693 176.793 176.094 0.011 0.000 1.277 376 V CA 0.963 63.315 62.300 0.087 0.000 1.096 376 V CB -0.017 31.898 31.823 0.153 0.000 0.828 376 V HN 0.947 nan 8.190 nan 0.000 0.446 377 G N -1.402 107.368 108.800 -0.051 0.000 2.646 377 G HA2 0.495 4.452 3.960 -0.006 0.000 0.291 377 G HA3 0.495 4.452 3.960 -0.006 0.000 0.291 377 G C -2.637 171.896 174.900 -0.611 0.000 1.445 377 G CA -0.642 44.280 45.100 -0.296 0.000 0.814 377 G HN 0.326 nan 8.290 nan 0.000 0.495 378 W N 1.019 121.823 121.300 -0.827 0.000 3.326 378 W HA 0.586 5.242 4.660 -0.006 0.000 0.333 378 W C -0.789 175.493 176.519 -0.395 0.000 1.108 378 W CA -0.375 56.622 57.345 -0.581 0.000 1.245 378 W CB 2.194 31.471 29.460 -0.305 0.000 1.331 378 W HN 0.608 nan 8.180 nan 0.000 0.464 379 T N 3.693 117.880 114.554 -0.613 0.000 2.824 379 T HA 0.232 4.578 4.350 -0.006 0.000 0.282 379 T C -0.892 173.470 174.700 -0.563 0.000 0.993 379 T CA -0.574 61.297 62.100 -0.382 0.000 0.967 379 T CB 1.856 70.601 68.868 -0.204 0.000 0.960 379 T HN 0.348 nan 8.240 nan 0.000 0.441 380 D N 0.511 120.778 120.400 -0.222 0.000 2.387 380 D HA 0.263 4.900 4.640 -0.006 0.000 0.251 380 D C 0.196 176.524 176.300 0.048 0.000 1.141 380 D CA -0.777 53.164 54.000 -0.098 0.000 0.987 380 D CB 0.991 41.946 40.800 0.259 0.000 1.116 380 D HN 0.560 nan 8.370 nan 0.000 0.491 381 W N 1.054 122.254 121.300 -0.166 0.000 1.663 381 W HA 0.088 4.744 4.660 -0.006 0.000 0.571 381 W C 0.425 176.879 176.519 -0.108 0.000 2.004 381 W CA -0.750 56.501 57.345 -0.157 0.000 2.260 381 W CB 0.082 29.426 29.460 -0.193 0.000 2.488 381 W HN 0.254 nan 8.180 nan 0.000 0.814 382 N N 2.455 120.823 118.700 -0.555 0.000 2.131 382 N HA -0.162 4.574 4.740 -0.006 0.000 0.276 382 N C 0.811 176.227 175.510 -0.157 0.000 1.295 382 N CA 0.720 53.428 53.050 -0.569 0.000 0.818 382 N CB 0.612 38.601 38.487 -0.830 0.000 1.049 382 N HN 0.352 nan 8.380 nan 0.000 0.484 383 L N 1.055 122.232 121.223 -0.076 0.000 2.141 383 L HA -0.054 4.283 4.340 -0.006 0.000 0.209 383 L C 1.014 177.995 176.870 0.186 0.000 1.094 383 L CA 0.868 55.746 54.840 0.065 0.000 0.763 383 L CB -0.084 42.015 42.059 0.066 0.000 0.908 383 L HN 0.606 nan 8.230 nan 0.000 0.437 384 A N -0.667 122.181 122.820 0.046 0.000 2.547 384 A HA 0.721 5.038 4.320 -0.006 0.000 0.297 384 A C -1.101 176.460 177.584 -0.039 0.000 1.056 384 A CA -0.474 51.583 52.037 0.035 0.000 0.688 384 A CB 1.414 20.430 19.000 0.027 0.000 1.282 384 A HN -0.004 nan 8.150 nan 0.000 0.400 385 L N 0.989 122.202 121.223 -0.017 0.000 2.257 385 L HA 0.541 4.877 4.340 -0.006 0.000 0.257 385 L C -0.024 176.854 176.870 0.013 0.000 1.033 385 L CA -1.236 53.598 54.840 -0.010 0.000 0.835 385 L CB 2.188 44.238 42.059 -0.014 0.000 1.398 385 L HN 0.977 nan 8.230 nan 0.000 0.429 386 N N -0.773 117.934 118.700 0.011 0.000 2.447 386 N HA 0.355 5.092 4.740 -0.006 0.000 0.271 386 N C -2.414 173.073 175.510 -0.039 0.000 1.226 386 N CA -1.770 51.277 53.050 -0.004 0.000 0.980 386 N CB -0.066 38.414 38.487 -0.011 0.000 1.206 386 N HN 0.129 nan 8.380 nan 0.000 0.558 387 P HA -0.161 nan 4.420 nan 0.000 0.220 387 P C 0.719 177.935 177.300 -0.139 0.000 1.144 387 P CA 1.315 64.364 63.100 -0.085 0.000 0.800 387 P CB 0.193 31.861 31.700 -0.053 0.000 0.772 388 E N -0.822 119.259 120.200 -0.199 0.000 2.299 388 E HA 0.052 4.399 4.350 -0.006 0.000 0.193 388 E C 0.616 176.968 176.600 -0.413 0.000 0.998 388 E CA 0.628 56.803 56.400 -0.376 0.000 0.851 388 E CB -0.277 29.098 29.700 -0.541 0.000 0.795 388 E HN 0.133 nan 8.360 nan 0.000 0.492 389 G N -0.052 108.634 108.800 -0.189 0.000 2.392 389 G HA2 -0.092 3.865 3.960 -0.006 0.000 0.215 389 G HA3 -0.092 3.865 3.960 -0.006 0.000 0.215 389 G C 0.015 175.093 174.900 0.297 0.000 1.097 389 G CA -0.002 45.125 45.100 0.044 0.000 0.840 389 G HN 0.621 nan 8.290 nan 0.000 0.492 390 G N -0.748 108.170 108.800 0.197 0.000 2.753 390 G HA2 0.865 4.822 3.960 -0.006 0.000 0.303 390 G HA3 0.865 4.822 3.960 -0.006 0.000 0.303 390 G C -3.071 171.951 174.900 0.203 0.000 1.242 390 G CA -0.169 45.152 45.100 0.368 0.000 0.810 390 G HN 0.316 nan 8.290 nan 0.000 0.515 391 P HA 0.135 nan 4.420 nan 0.000 0.268 391 P C -1.037 176.395 177.300 0.221 0.000 1.205 391 P CA 0.092 63.327 63.100 0.226 0.000 0.771 391 P CB 0.849 32.639 31.700 0.149 0.000 0.858 392 N N 2.823 121.624 118.700 0.168 0.000 2.480 392 N HA 0.063 4.800 4.740 -0.006 0.000 0.289 392 N C 1.003 176.352 175.510 -0.268 0.000 1.073 392 N CA -0.707 52.157 53.050 -0.309 0.000 0.885 392 N CB 1.007 38.999 38.487 -0.826 0.000 1.421 392 N HN 0.536 nan 8.380 nan 0.000 0.503 393 W N 3.886 125.017 121.300 -0.282 0.000 2.525 393 W HA 0.072 4.728 4.660 -0.006 0.000 0.259 393 W C -0.390 176.009 176.519 -0.200 0.000 1.253 393 W CA 0.292 57.532 57.345 -0.176 0.000 1.262 393 W CB -0.233 29.155 29.460 -0.121 0.000 1.122 393 W HN 0.261 nan 8.180 nan 0.000 0.607 394 V N 2.463 121.779 119.914 -0.997 0.000 3.214 394 V HA 0.235 4.351 4.120 -0.006 0.000 0.330 394 V C 1.204 176.862 176.094 -0.726 0.000 1.403 394 V CA -0.170 61.548 62.300 -0.969 0.000 1.143 394 V CB -0.752 30.325 31.823 -1.242 0.000 1.098 394 V HN 0.136 nan 8.190 nan 0.000 0.463 395 R N 0.610 120.608 120.500 -0.838 0.000 3.863 395 R HA -0.225 4.112 4.340 -0.006 0.000 0.313 395 R C 0.598 176.129 176.300 -1.282 0.000 1.202 395 R CA 1.001 56.337 56.100 -1.272 0.000 0.852 395 R CB -1.879 28.064 30.300 -0.595 0.000 1.292 395 R HN 0.588 nan 8.270 nan 0.000 0.519 396 N N 1.075 119.183 118.700 -0.986 0.000 3.259 396 N HA 0.099 4.835 4.740 -0.006 0.000 0.308 396 N C -0.368 174.905 175.510 -0.396 0.000 1.334 396 N CA -0.077 52.635 53.050 -0.563 0.000 1.202 396 N CB -0.031 38.180 38.487 -0.459 0.000 1.485 396 N HN 0.127 nan 8.380 nan 0.000 0.549 397 F N -0.022 119.895 119.950 -0.055 0.000 2.496 397 F HA 0.240 4.764 4.527 -0.005 0.000 0.344 397 F C 1.175 177.095 175.800 0.199 0.000 1.155 397 F CA -0.463 57.587 58.000 0.083 0.000 1.302 397 F CB 0.477 39.506 39.000 0.048 0.000 1.159 397 F HN -0.032 nan 8.300 nan 0.000 0.595 398 V N -2.053 118.161 119.914 0.500 0.000 3.202 398 V HA 0.502 4.618 4.120 -0.006 0.000 0.306 398 V C -0.983 175.221 176.094 0.182 0.000 1.283 398 V CA -1.135 61.354 62.300 0.316 0.000 1.065 398 V CB 1.684 33.725 31.823 0.362 0.000 1.079 398 V HN 0.574 nan 8.190 nan 0.000 0.448 399 D N 0.448 120.917 120.400 0.115 0.000 2.358 399 D HA 0.632 5.268 4.640 -0.006 0.000 0.244 399 D C -0.419 175.910 176.300 0.048 0.000 1.163 399 D CA 0.498 54.523 54.000 0.042 0.000 0.945 399 D CB 1.797 42.593 40.800 -0.006 0.000 1.152 399 D HN 0.886 nan 8.370 nan 0.000 0.451 400 S N -0.027 115.684 115.700 0.018 0.000 2.541 400 S HA 0.454 4.920 4.470 -0.006 0.000 0.271 400 S C -2.272 172.364 174.600 0.061 0.000 1.133 400 S CA -1.295 56.934 58.200 0.047 0.000 0.876 400 S CB 1.789 64.996 63.200 0.011 0.000 1.105 400 S HN 0.085 nan 8.310 nan 0.000 0.470 401 P HA 0.197 nan 4.420 nan 0.000 0.223 401 P C -0.360 177.049 177.300 0.182 0.000 1.151 401 P CA 0.887 64.087 63.100 0.166 0.000 0.787 401 P CB 0.077 31.967 31.700 0.317 0.000 0.788 402 I N -0.037 120.639 120.570 0.176 0.000 2.465 402 I HA 0.268 4.435 4.170 -0.006 0.000 0.291 402 I C -0.516 175.659 176.117 0.098 0.000 1.014 402 I CA -0.973 60.390 61.300 0.104 0.000 1.093 402 I CB 2.180 40.185 38.000 0.009 0.000 1.267 402 I HN -0.293 nan 8.210 nan 0.000 0.431 403 I N 6.805 127.456 120.570 0.135 0.000 2.436 403 I HA 0.380 4.546 4.170 -0.006 0.000 0.289 403 I C -0.149 176.058 176.117 0.151 0.000 1.010 403 I CA -0.805 60.573 61.300 0.130 0.000 1.098 403 I CB 1.871 39.944 38.000 0.123 0.000 1.266 403 I HN 0.110 nan 8.210 nan 0.000 0.434 404 V N 5.133 125.100 119.914 0.088 0.000 2.394 404 V HA 0.317 4.433 4.120 -0.006 0.000 0.282 404 V C -0.154 175.968 176.094 0.047 0.000 1.031 404 V CA -0.504 61.833 62.300 0.061 0.000 0.881 404 V CB 1.928 33.769 31.823 0.031 0.000 0.982 404 V HN 0.611 nan 8.190 nan 0.000 0.451 405 D N 4.300 124.701 120.400 0.002 0.000 2.472 405 D HA 0.376 5.013 4.640 -0.006 0.000 0.234 405 D C 0.945 177.254 176.300 0.016 0.000 1.088 405 D CA -0.250 53.769 54.000 0.032 0.000 0.882 405 D CB 1.158 41.999 40.800 0.068 0.000 1.037 405 D HN 0.432 nan 8.370 nan 0.000 0.520 406 I N 1.490 122.075 120.570 0.026 0.000 2.315 406 I HA -0.229 3.937 4.170 -0.006 0.000 0.248 406 I C 2.395 178.525 176.117 0.021 0.000 1.117 406 I CA 1.179 62.492 61.300 0.022 0.000 1.404 406 I CB -0.174 37.839 38.000 0.021 0.000 1.071 406 I HN 0.408 nan 8.210 nan 0.000 0.419 407 T N -1.401 113.168 114.554 0.026 0.000 2.915 407 T HA -0.142 4.205 4.350 -0.006 0.000 0.269 407 T C 1.667 176.381 174.700 0.023 0.000 1.071 407 T CA 0.965 63.080 62.100 0.025 0.000 1.132 407 T CB -0.237 68.649 68.868 0.031 0.000 0.878 407 T HN 0.304 nan 8.240 nan 0.000 0.479 408 K N 0.661 121.074 120.400 0.022 0.000 2.404 408 K HA 0.125 4.441 4.320 -0.006 0.000 0.194 408 K C 0.482 177.075 176.600 -0.013 0.000 1.023 408 K CA 0.372 56.664 56.287 0.009 0.000 1.094 408 K CB 0.068 32.581 32.500 0.022 0.000 0.841 408 K HN 0.226 nan 8.250 nan 0.000 0.523 409 D N 2.038 122.436 120.400 -0.004 0.000 2.702 409 D HA -0.156 4.480 4.640 -0.006 0.000 0.233 409 D C -0.874 175.413 176.300 -0.020 0.000 1.164 409 D CA 1.271 55.273 54.000 0.004 0.000 0.638 409 D CB -0.836 39.970 40.800 0.010 0.000 1.041 409 D HN 0.423 nan 8.370 nan 0.000 0.422 410 T N -1.914 112.594 114.554 -0.077 0.000 2.916 410 T HA 0.734 5.080 4.350 -0.006 0.000 0.292 410 T C -0.070 174.496 174.700 -0.223 0.000 1.055 410 T CA -0.997 60.974 62.100 -0.216 0.000 1.009 410 T CB 1.637 70.303 68.868 -0.338 0.000 1.118 410 T HN 0.288 nan 8.240 nan 0.000 0.497 411 F N -0.653 119.069 119.950 -0.379 0.000 2.593 411 F HA 0.820 5.344 4.527 -0.005 0.000 0.320 411 F C -1.736 173.788 175.800 -0.458 0.000 1.060 411 F CA -1.874 55.887 58.000 -0.397 0.000 0.940 411 F CB 1.276 40.155 39.000 -0.202 0.000 1.268 411 F HN 0.590 nan 8.300 nan 0.000 0.475 412 Y N 0.931 121.286 120.300 0.092 0.000 2.328 412 Y HA 0.458 5.004 4.550 -0.007 0.000 0.333 412 Y C -0.551 175.364 175.900 0.025 0.000 0.958 412 Y CA -1.080 57.024 58.100 0.007 0.000 1.167 412 Y CB 1.911 40.364 38.460 -0.012 0.000 1.151 412 Y HN 0.449 nan 8.280 nan 0.000 0.470 413 K N 4.174 124.643 120.400 0.116 0.000 2.273 413 K HA 0.214 4.530 4.320 -0.006 0.000 0.287 413 K C -0.253 176.466 176.600 0.199 0.000 1.089 413 K CA -0.393 55.877 56.287 -0.028 0.000 0.909 413 K CB 0.753 33.006 32.500 -0.412 0.000 1.123 413 K HN 0.624 nan 8.250 nan 0.000 0.473 414 Q N 2.543 122.455 119.800 0.188 0.000 2.396 414 Q HA 0.063 4.399 4.340 -0.006 0.000 0.221 414 Q C -1.581 174.643 176.000 0.373 0.000 1.025 414 Q CA -1.894 54.040 55.803 0.218 0.000 0.946 414 Q CB 0.454 29.241 28.738 0.081 0.000 1.224 414 Q HN 0.269 nan 8.270 nan 0.000 0.539 415 P HA -0.220 nan 4.420 nan 0.000 0.216 415 P C 1.081 178.568 177.300 0.312 0.000 1.150 415 P CA 1.656 65.023 63.100 0.445 0.000 0.843 415 P CB 0.091 31.996 31.700 0.341 0.000 0.787 416 M N -2.571 117.051 119.600 0.036 0.000 2.089 416 M HA -0.237 4.240 4.480 -0.006 0.000 0.257 416 M C 2.014 178.374 176.300 0.099 0.000 1.071 416 M CA 1.972 57.179 55.300 -0.155 0.000 1.096 416 M CB -0.957 31.344 32.600 -0.498 0.000 1.330 416 M HN -0.077 nan 8.290 nan 0.000 0.403 417 F N -0.053 119.900 119.950 0.006 0.000 2.095 417 F HA -0.292 4.232 4.527 -0.005 0.000 0.298 417 F C 1.857 177.584 175.800 -0.122 0.000 1.104 417 F CA 1.762 59.705 58.000 -0.096 0.000 1.232 417 F CB -0.378 38.413 39.000 -0.348 0.000 0.987 417 F HN 0.041 nan 8.300 nan 0.000 0.475 418 Y N -1.070 119.468 120.300 0.397 0.000 2.263 418 Y HA -0.168 4.378 4.550 -0.006 0.000 0.292 418 Y C 2.759 178.840 175.900 0.301 0.000 1.130 418 Y CA 1.643 59.944 58.100 0.334 0.000 1.179 418 Y CB -0.865 37.841 38.460 0.411 0.000 0.998 418 Y HN 0.137 nan 8.280 nan 0.000 0.532 419 H N -0.451 118.818 119.070 0.331 0.000 2.389 419 H HA -0.127 4.426 4.556 -0.006 0.000 0.299 419 H C 2.288 177.793 175.328 0.296 0.000 1.081 419 H CA 1.501 57.698 56.048 0.248 0.000 1.345 419 H CB -0.206 29.595 29.762 0.065 0.000 1.393 419 H HN 0.345 nan 8.280 nan 0.000 0.520 420 L N -0.107 121.314 121.223 0.331 0.000 1.989 420 L HA -0.122 4.214 4.340 -0.006 0.000 0.211 420 L C 2.776 179.730 176.870 0.138 0.000 1.071 420 L CA 1.385 56.364 54.840 0.232 0.000 0.749 420 L CB -0.551 41.663 42.059 0.259 0.000 0.890 420 L HN 0.280 nan 8.230 nan 0.000 0.431 421 G N -2.322 106.455 108.800 -0.038 0.000 2.470 421 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.220 421 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.220 421 G C 1.316 176.118 174.900 -0.163 0.000 1.121 421 G CA 0.257 45.238 45.100 -0.199 0.000 0.766 421 G HN 0.455 nan 8.290 nan 0.000 0.553 422 H N -0.814 118.236 119.070 -0.032 0.000 2.518 422 H HA -0.014 4.538 4.556 -0.006 0.000 0.289 422 H C 1.677 176.803 175.328 -0.336 0.000 1.051 422 H CA 1.076 57.063 56.048 -0.100 0.000 1.280 422 H CB 0.129 29.722 29.762 -0.282 0.000 1.380 422 H HN 0.503 nan 8.280 nan 0.000 0.566 423 F N -0.346 119.539 119.950 -0.108 0.000 2.479 423 F HA -0.058 4.465 4.527 -0.006 0.000 0.280 423 F C 2.814 178.219 175.800 -0.659 0.000 0.982 423 F CA 0.613 58.373 58.000 -0.400 0.000 1.276 423 F CB -0.603 37.962 39.000 -0.726 0.000 1.137 423 F HN -0.012 nan 8.300 nan 0.000 0.660 424 S N 0.472 115.824 115.700 -0.580 0.000 2.400 424 S HA -0.254 4.212 4.470 -0.006 0.000 0.232 424 S C 1.956 176.364 174.600 -0.319 0.000 1.025 424 S CA 1.533 59.465 58.200 -0.445 0.000 0.993 424 S CB -0.596 62.553 63.200 -0.085 0.000 0.808 424 S HN 0.373 nan 8.310 nan 0.000 0.478 425 K N -0.021 120.047 120.400 -0.553 0.000 2.155 425 K HA 0.109 4.425 4.320 -0.006 0.000 0.203 425 K C 0.571 176.626 176.600 -0.908 0.000 1.052 425 K CA 1.121 56.852 56.287 -0.926 0.000 0.948 425 K CB -0.085 31.441 32.500 -1.624 0.000 0.728 425 K HN 0.577 nan 8.250 nan 0.000 0.448 426 F N -0.261 119.558 119.950 -0.219 0.000 2.706 426 F HA 0.314 4.837 4.527 -0.006 0.000 0.313 426 F C 0.134 175.888 175.800 -0.077 0.000 1.096 426 F CA -0.454 57.475 58.000 -0.120 0.000 1.219 426 F CB 0.869 39.797 39.000 -0.120 0.000 1.051 426 F HN -0.197 nan 8.300 nan 0.000 0.568 427 I N 3.329 123.895 120.570 -0.006 0.000 2.668 427 I HA 0.255 4.422 4.170 -0.006 0.000 0.276 427 I C -2.501 173.624 176.117 0.013 0.000 1.139 427 I CA -1.925 59.398 61.300 0.039 0.000 1.133 427 I CB 0.714 38.872 38.000 0.264 0.000 1.327 427 I HN -0.228 nan 8.210 nan 0.000 0.520 428 P HA 0.080 nan 4.420 nan 0.000 0.274 428 P C -0.110 177.166 177.300 -0.040 0.000 1.256 428 P CA -0.267 62.771 63.100 -0.103 0.000 0.795 428 P CB 0.848 32.439 31.700 -0.182 0.000 1.038 429 E N -0.277 119.905 120.200 -0.030 0.000 2.502 429 E HA 0.155 4.501 4.350 -0.006 0.000 0.261 429 E C 1.155 177.733 176.600 -0.037 0.000 0.974 429 E CA 1.143 57.517 56.400 -0.044 0.000 0.936 429 E CB -0.558 29.099 29.700 -0.071 0.000 0.926 429 E HN 0.769 nan 8.360 nan 0.000 0.459 430 G N 2.889 111.675 108.800 -0.023 0.000 2.253 430 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.251 430 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.251 430 G C 0.271 175.178 174.900 0.013 0.000 0.998 430 G CA 0.221 45.318 45.100 -0.004 0.000 0.621 430 G HN 0.607 nan 8.290 nan 0.000 0.524 431 S N 0.478 116.185 115.700 0.012 0.000 2.558 431 S HA 0.369 4.836 4.470 -0.006 0.000 0.291 431 S C 0.238 174.880 174.600 0.069 0.000 1.306 431 S CA 0.657 58.886 58.200 0.049 0.000 1.056 431 S CB 1.412 64.648 63.200 0.061 0.000 0.836 431 S HN 0.695 nan 8.310 nan 0.000 0.504 432 Q N 1.950 121.795 119.800 0.076 0.000 2.331 432 Q HA 0.326 4.662 4.340 -0.006 0.000 0.267 432 Q C -0.336 175.726 176.000 0.105 0.000 1.006 432 Q CA -0.739 55.113 55.803 0.081 0.000 0.818 432 Q CB 1.003 29.774 28.738 0.056 0.000 1.276 432 Q HN 0.591 nan 8.270 nan 0.000 0.450 433 R N 2.315 122.899 120.500 0.138 0.000 2.590 433 R HA 0.294 4.631 4.340 -0.006 0.000 0.274 433 R C -0.543 175.915 176.300 0.264 0.000 1.061 433 R CA 0.170 56.372 56.100 0.170 0.000 1.081 433 R CB 0.464 30.845 30.300 0.136 0.000 0.984 433 R HN 0.533 nan 8.270 nan 0.000 0.448 434 V N 0.268 120.331 119.914 0.248 0.000 3.160 434 V HA 0.721 4.837 4.120 -0.006 0.000 0.310 434 V C 0.155 176.433 176.094 0.307 0.000 1.181 434 V CA -0.833 61.613 62.300 0.243 0.000 1.047 434 V CB 1.441 33.309 31.823 0.075 0.000 1.068 434 V HN 0.842 nan 8.190 nan 0.000 0.441 435 G N 0.146 109.127 108.800 0.300 0.000 2.569 435 G HA2 0.558 4.514 3.960 -0.006 0.000 0.249 435 G HA3 0.558 4.514 3.960 -0.006 0.000 0.249 435 G C -1.100 173.876 174.900 0.126 0.000 1.216 435 G CA -0.199 45.066 45.100 0.276 0.000 0.845 435 G HN 1.342 nan 8.290 nan 0.000 0.568 436 L N 1.737 123.010 121.223 0.082 0.000 2.676 436 L HA 0.374 4.711 4.340 -0.006 0.000 0.262 436 L C -0.719 176.169 176.870 0.029 0.000 0.965 436 L CA -0.424 54.446 54.840 0.050 0.000 0.920 436 L CB 1.974 44.059 42.059 0.045 0.000 1.260 436 L HN 0.334 nan 8.230 nan 0.000 0.422 437 V N 4.376 124.307 119.914 0.028 0.000 2.383 437 V HA 0.762 4.878 4.120 -0.006 0.000 0.275 437 V C 0.850 176.952 176.094 0.014 0.000 1.036 437 V CA -0.157 62.156 62.300 0.021 0.000 0.889 437 V CB 1.258 33.097 31.823 0.028 0.000 0.985 437 V HN 0.889 nan 8.190 nan 0.000 0.459 438 A N 3.812 126.639 122.820 0.011 0.000 2.388 438 A HA 0.471 4.788 4.320 -0.006 0.000 0.257 438 A C 1.254 178.848 177.584 0.017 0.000 1.095 438 A CA 0.289 52.333 52.037 0.010 0.000 0.791 438 A CB 0.573 19.578 19.000 0.009 0.000 1.029 438 A HN 1.129 nan 8.150 nan 0.000 0.489 439 S N 0.616 116.328 115.700 0.019 0.000 2.524 439 S HA 0.182 4.649 4.470 -0.006 0.000 0.216 439 S C 0.411 175.026 174.600 0.024 0.000 0.987 439 S CA 0.509 58.725 58.200 0.027 0.000 0.909 439 S CB -0.354 62.869 63.200 0.037 0.000 0.781 439 S HN 0.958 nan 8.310 nan 0.000 0.521 440 Q N -0.382 119.430 119.800 0.020 0.000 2.527 440 Q HA 0.443 4.780 4.340 -0.006 0.000 0.280 440 Q C -1.428 174.582 176.000 0.017 0.000 0.977 440 Q CA -1.122 54.692 55.803 0.019 0.000 0.837 440 Q CB 0.973 29.722 28.738 0.019 0.000 1.454 440 Q HN 0.038 nan 8.270 nan 0.000 0.387 441 K N 1.176 121.587 120.400 0.019 0.000 2.469 441 K HA 0.085 4.402 4.320 -0.006 0.000 0.274 441 K C -0.769 175.842 176.600 0.018 0.000 0.983 441 K CA 0.940 57.239 56.287 0.020 0.000 0.974 441 K CB 0.254 32.767 32.500 0.022 0.000 0.913 441 K HN 0.856 nan 8.250 nan 0.000 0.493 442 N N 0.139 118.851 118.700 0.021 0.000 2.934 442 N HA 0.177 4.914 4.740 -0.006 0.000 0.253 442 N C -1.174 174.352 175.510 0.026 0.000 1.466 442 N CA -0.846 52.215 53.050 0.018 0.000 0.858 442 N CB 0.996 39.491 38.487 0.013 0.000 1.459 442 N HN 0.259 nan 8.380 nan 0.000 0.532 443 D N -0.271 120.142 120.400 0.021 0.000 2.340 443 D HA 0.220 4.857 4.640 -0.006 0.000 0.217 443 D C -0.208 176.117 176.300 0.042 0.000 1.081 443 D CA 0.184 54.202 54.000 0.030 0.000 0.842 443 D CB 0.195 41.004 40.800 0.015 0.000 0.934 443 D HN 0.351 nan 8.370 nan 0.000 0.511 444 L N 0.923 122.170 121.223 0.039 0.000 2.357 444 L HA 0.287 4.624 4.340 -0.006 0.000 0.273 444 L C 0.279 177.194 176.870 0.076 0.000 1.080 444 L CA -0.584 54.286 54.840 0.049 0.000 0.803 444 L CB 1.327 43.400 42.059 0.023 0.000 1.174 444 L HN -0.291 nan 8.230 nan 0.000 0.443 445 D N 2.463 122.926 120.400 0.105 0.000 2.280 445 D HA 0.577 5.214 4.640 -0.006 0.000 0.236 445 D C -0.579 175.780 176.300 0.098 0.000 1.082 445 D CA -0.017 54.055 54.000 0.120 0.000 0.834 445 D CB 2.191 43.108 40.800 0.195 0.000 1.100 445 D HN 0.566 nan 8.370 nan 0.000 0.486 446 A N 1.784 124.647 122.820 0.072 0.000 2.449 446 A HA 0.695 5.011 4.320 -0.006 0.000 0.302 446 A C -1.273 176.346 177.584 0.060 0.000 1.048 446 A CA -0.770 51.309 52.037 0.070 0.000 0.708 446 A CB 2.185 21.213 19.000 0.047 0.000 1.274 446 A HN 0.351 nan 8.150 nan 0.000 0.410 447 V N 0.714 120.680 119.914 0.087 0.000 2.969 447 V HA 0.812 4.928 4.120 -0.006 0.000 0.304 447 V C -0.650 175.498 176.094 0.090 0.000 1.192 447 V CA 0.239 62.584 62.300 0.075 0.000 0.962 447 V CB 1.885 33.768 31.823 0.100 0.000 1.045 447 V HN 2.044 nan 8.190 nan 0.000 0.428 448 A N 6.075 128.937 122.820 0.071 0.000 2.374 448 A HA 1.025 5.341 4.320 -0.006 0.000 0.317 448 A C -1.601 176.023 177.584 0.066 0.000 1.094 448 A CA -0.556 51.518 52.037 0.062 0.000 0.765 448 A CB 1.616 20.652 19.000 0.060 0.000 1.268 448 A HN 0.937 nan 8.150 nan 0.000 0.438 449 L N 0.627 121.874 121.223 0.040 0.000 2.479 449 L HA 0.643 4.979 4.340 -0.006 0.000 0.255 449 L C -0.435 176.439 176.870 0.005 0.000 1.026 449 L CA -0.075 54.804 54.840 0.066 0.000 0.842 449 L CB 2.097 44.234 42.059 0.129 0.000 1.444 449 L HN 0.765 nan 8.230 nan 0.000 0.409 450 M N 0.360 119.975 119.600 0.025 0.000 2.311 450 M HA 0.452 4.929 4.480 -0.006 0.000 0.325 450 M C -0.650 175.708 176.300 0.096 0.000 1.061 450 M CA -0.484 54.800 55.300 -0.026 0.000 0.957 450 M CB 1.741 34.304 32.600 -0.062 0.000 1.646 450 M HN 0.527 nan 8.290 nan 0.000 0.434 451 H N 2.281 121.292 119.070 -0.098 0.000 2.757 451 H HA 0.021 4.573 4.556 -0.006 0.000 0.370 451 H C -1.595 173.694 175.328 -0.064 0.000 1.172 451 H CA -1.435 54.575 56.048 -0.064 0.000 1.426 451 H CB 0.285 30.000 29.762 -0.078 0.000 1.438 451 H HN 0.439 nan 8.280 nan 0.000 0.612 452 P HA -0.254 nan 4.420 nan 0.000 0.218 452 P C 1.073 178.375 177.300 0.003 0.000 1.154 452 P CA 1.944 65.057 63.100 0.022 0.000 0.872 452 P CB 0.019 31.722 31.700 0.006 0.000 0.790 453 D N -1.995 118.407 120.400 0.002 0.000 2.350 453 D HA -0.014 4.622 4.640 -0.006 0.000 0.216 453 D C 1.424 177.655 176.300 -0.114 0.000 0.968 453 D CA 1.275 55.242 54.000 -0.054 0.000 0.894 453 D CB -0.934 39.827 40.800 -0.066 0.000 0.909 453 D HN 0.314 nan 8.370 nan 0.000 0.520 454 G N -0.458 108.274 108.800 -0.113 0.000 2.184 454 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.206 454 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.206 454 G C 0.299 175.046 174.900 -0.255 0.000 0.995 454 G CA 0.250 45.261 45.100 -0.148 0.000 0.651 454 G HN 0.815 nan 8.290 nan 0.000 0.511 455 S N 0.012 115.480 115.700 -0.388 0.000 2.617 455 S HA 0.829 5.295 4.470 -0.006 0.000 0.269 455 S C 0.441 174.663 174.600 -0.630 0.000 1.292 455 S CA 0.399 58.250 58.200 -0.582 0.000 1.010 455 S CB 2.166 64.886 63.200 -0.799 0.000 0.944 455 S HN 1.849 nan 8.310 nan 0.000 0.536 456 A N 1.013 123.318 122.820 -0.858 0.000 2.304 456 A HA 0.724 5.040 4.320 -0.006 0.000 0.301 456 A C -0.374 176.655 177.584 -0.925 0.000 1.132 456 A CA -0.819 50.609 52.037 -1.014 0.000 0.819 456 A CB 0.851 18.848 19.000 -1.672 0.000 1.094 456 A HN 1.422 nan 8.150 nan 0.000 0.492 457 V N 3.269 122.864 119.914 -0.532 0.000 2.638 457 V HA 0.654 4.771 4.120 -0.006 0.000 0.306 457 V C -1.280 174.758 176.094 -0.092 0.000 1.052 457 V CA -0.359 61.800 62.300 -0.235 0.000 0.885 457 V CB 1.858 33.707 31.823 0.044 0.000 0.999 457 V HN 0.774 nan 8.190 nan 0.000 0.424 458 V N 6.844 126.793 119.914 0.060 0.000 2.531 458 V HA 0.573 4.689 4.120 -0.006 0.000 0.301 458 V C -0.387 175.818 176.094 0.185 0.000 1.034 458 V CA -0.582 61.814 62.300 0.159 0.000 0.865 458 V CB 2.055 34.025 31.823 0.246 0.000 0.995 458 V HN 0.719 nan 8.190 nan 0.000 0.424 459 V N 5.170 125.144 119.914 0.100 0.000 2.483 459 V HA 0.634 4.751 4.120 -0.006 0.000 0.295 459 V C -0.321 175.830 176.094 0.097 0.000 1.035 459 V CA -0.592 61.720 62.300 0.019 0.000 0.896 459 V CB 1.899 33.561 31.823 -0.267 0.000 0.986 459 V HN 0.598 nan 8.190 nan 0.000 0.447 460 V N 5.488 125.467 119.914 0.108 0.000 2.577 460 V HA 0.489 4.605 4.120 -0.006 0.000 0.303 460 V C -0.690 175.429 176.094 0.043 0.000 1.042 460 V CA -0.540 61.817 62.300 0.095 0.000 0.872 460 V CB 1.764 33.662 31.823 0.125 0.000 0.998 460 V HN 0.684 nan 8.190 nan 0.000 0.423 461 L N 4.353 125.623 121.223 0.078 0.000 2.317 461 L HA 0.701 5.037 4.340 -0.006 0.000 0.281 461 L C -0.402 176.526 176.870 0.097 0.000 1.024 461 L CA 0.027 54.934 54.840 0.112 0.000 0.810 461 L CB 1.716 43.893 42.059 0.196 0.000 1.240 461 L HN 0.647 nan 8.230 nan 0.000 0.427 462 N N 3.466 122.232 118.700 0.110 0.000 2.564 462 N HA 0.352 5.088 4.740 -0.006 0.000 0.248 462 N C 0.107 175.691 175.510 0.124 0.000 0.986 462 N CA -0.217 52.873 53.050 0.067 0.000 0.921 462 N CB 0.889 39.367 38.487 -0.015 0.000 1.136 462 N HN 0.662 nan 8.380 nan 0.000 0.509 463 R N 0.446 121.013 120.500 0.113 0.000 2.310 463 R HA 0.108 4.444 4.340 -0.006 0.000 0.202 463 R C 0.459 176.795 176.300 0.060 0.000 0.933 463 R CA 0.035 56.239 56.100 0.174 0.000 1.054 463 R CB 0.180 30.557 30.300 0.129 0.000 0.985 463 R HN 0.567 nan 8.270 nan 0.000 0.489 464 S N -0.826 114.799 115.700 -0.124 0.000 2.687 464 S HA 0.119 4.586 4.470 -0.006 0.000 0.283 464 S C 1.091 175.298 174.600 -0.654 0.000 1.170 464 S CA -0.560 57.499 58.200 -0.235 0.000 1.008 464 S CB 1.873 65.003 63.200 -0.117 0.000 1.026 464 S HN 0.120 nan 8.310 nan 0.000 0.541 465 S N -0.240 115.154 115.700 -0.511 0.000 2.562 465 S HA 0.076 4.542 4.470 -0.006 0.000 0.221 465 S C 0.463 174.925 174.600 -0.230 0.000 0.975 465 S CA -0.380 57.527 58.200 -0.488 0.000 0.918 465 S CB -0.765 62.400 63.200 -0.057 0.000 0.772 465 S HN 0.858 nan 8.310 nan 0.000 0.531 466 K N 1.297 121.595 120.400 -0.171 0.000 2.156 466 K HA 0.428 4.745 4.320 -0.006 0.000 0.271 466 K C -1.521 175.025 176.600 -0.090 0.000 0.995 466 K CA -0.810 55.421 56.287 -0.094 0.000 0.890 466 K CB 0.538 33.007 32.500 -0.052 0.000 1.073 466 K HN -0.154 nan 8.250 nan 0.000 0.454 467 D N 1.884 122.250 120.400 -0.057 0.000 2.455 467 D HA 0.069 4.706 4.640 -0.006 0.000 0.241 467 D C -0.580 175.702 176.300 -0.029 0.000 1.138 467 D CA -0.049 53.929 54.000 -0.036 0.000 0.877 467 D CB 0.988 41.781 40.800 -0.011 0.000 1.187 467 D HN 0.245 nan 8.370 nan 0.000 0.451 468 V N 4.519 124.416 119.914 -0.028 0.000 2.376 468 V HA 0.294 4.411 4.120 -0.006 0.000 0.287 468 V C -2.273 173.813 176.094 -0.014 0.000 1.015 468 V CA -1.737 60.549 62.300 -0.023 0.000 0.834 468 V CB 1.724 33.529 31.823 -0.029 0.000 1.001 468 V HN 0.403 nan 8.190 nan 0.000 0.428 469 P HA 0.474 nan 4.420 nan 0.000 0.271 469 P C -0.963 176.326 177.300 -0.018 0.000 1.216 469 P CA -0.119 62.980 63.100 -0.001 0.000 0.771 469 P CB 0.810 32.516 31.700 0.010 0.000 0.864 470 L N -0.161 121.037 121.223 -0.042 0.000 2.622 470 L HA 0.803 5.140 4.340 -0.006 0.000 0.258 470 L C -1.113 175.670 176.870 -0.146 0.000 0.996 470 L CA -0.409 54.383 54.840 -0.080 0.000 0.858 470 L CB 1.793 43.801 42.059 -0.085 0.000 1.449 470 L HN 0.086 nan 8.230 nan 0.000 0.411 471 T N 2.018 116.453 114.554 -0.198 0.000 2.876 471 T HA 0.756 5.103 4.350 -0.006 0.000 0.289 471 T C -0.569 173.981 174.700 -0.249 0.000 1.014 471 T CA -0.177 61.754 62.100 -0.282 0.000 0.986 471 T CB 1.505 70.059 68.868 -0.523 0.000 1.021 471 T HN 0.566 nan 8.240 nan 0.000 0.458 472 I N 2.434 122.819 120.570 -0.309 0.000 2.382 472 I HA 0.396 4.562 4.170 -0.006 0.000 0.286 472 I C 0.142 176.068 176.117 -0.317 0.000 1.002 472 I CA -0.733 60.391 61.300 -0.294 0.000 1.135 472 I CB 1.505 39.279 38.000 -0.376 0.000 1.288 472 I HN 0.300 nan 8.210 nan 0.000 0.448 473 K N 5.146 125.399 120.400 -0.245 0.000 2.248 473 K HA 0.199 4.515 4.320 -0.006 0.000 0.281 473 K C -0.985 175.445 176.600 -0.283 0.000 1.054 473 K CA -0.374 55.664 56.287 -0.415 0.000 0.903 473 K CB 0.758 33.065 32.500 -0.322 0.000 1.077 473 K HN 0.460 nan 8.250 nan 0.000 0.474 474 D N 6.569 126.770 120.400 -0.333 0.000 2.441 474 D HA 0.215 4.851 4.640 -0.006 0.000 0.231 474 D C -1.738 174.460 176.300 -0.170 0.000 1.073 474 D CA -2.520 51.422 54.000 -0.097 0.000 0.850 474 D CB 1.784 42.677 40.800 0.155 0.000 1.062 474 D HN 0.295 nan 8.370 nan 0.000 0.524 475 P HA -0.138 nan 4.420 nan 0.000 0.218 475 P C 1.010 178.273 177.300 -0.062 0.000 1.146 475 P CA 0.820 63.850 63.100 -0.118 0.000 0.813 475 P CB 0.215 31.876 31.700 -0.065 0.000 0.778 476 A N -0.326 122.488 122.820 -0.011 0.000 2.015 476 A HA -0.053 4.263 4.320 -0.006 0.000 0.219 476 A C 2.109 179.707 177.584 0.024 0.000 1.163 476 A CA 2.167 54.218 52.037 0.023 0.000 0.646 476 A CB -1.022 18.013 19.000 0.059 0.000 0.806 476 A HN 0.243 nan 8.150 nan 0.000 0.448 477 V N -5.833 114.079 119.914 -0.004 0.000 3.473 477 V HA 0.628 4.744 4.120 -0.006 0.000 0.253 477 V C 1.046 177.092 176.094 -0.080 0.000 1.340 477 V CA 0.725 63.020 62.300 -0.008 0.000 1.103 477 V CB -0.508 31.346 31.823 0.052 0.000 0.881 477 V HN 1.565 nan 8.190 nan 0.000 0.451 478 G N 0.688 109.362 108.800 -0.210 0.000 2.297 478 G HA2 0.084 4.041 3.960 -0.006 0.000 0.209 478 G HA3 0.084 4.041 3.960 -0.006 0.000 0.209 478 G C -1.179 173.405 174.900 -0.528 0.000 1.267 478 G CA -0.322 44.622 45.100 -0.261 0.000 1.127 478 G HN 0.398 nan 8.290 nan 0.000 0.498 479 F N 0.567 120.424 119.950 -0.155 0.000 2.522 479 F HA 0.771 5.295 4.527 -0.006 0.000 0.324 479 F C 0.538 176.175 175.800 -0.271 0.000 1.077 479 F CA -0.882 56.981 58.000 -0.229 0.000 0.944 479 F CB 1.998 40.898 39.000 -0.166 0.000 1.175 479 F HN 0.357 nan 8.300 nan 0.000 0.468 480 L N 2.125 123.189 121.223 -0.265 0.000 2.305 480 L HA 0.533 4.869 4.340 -0.006 0.000 0.284 480 L C -0.766 175.910 176.870 -0.324 0.000 1.013 480 L CA -0.641 53.944 54.840 -0.425 0.000 0.819 480 L CB 1.626 43.095 42.059 -0.984 0.000 1.227 480 L HN 0.599 nan 8.230 nan 0.000 0.417 481 E N 1.714 121.832 120.200 -0.136 0.000 2.134 481 E HA 0.538 4.885 4.350 -0.006 0.000 0.278 481 E C -0.551 176.023 176.600 -0.044 0.000 0.959 481 E CA -0.008 56.342 56.400 -0.083 0.000 0.783 481 E CB 2.099 31.805 29.700 0.010 0.000 1.095 481 E HN 0.540 nan 8.360 nan 0.000 0.399 482 T N 2.477 116.988 114.554 -0.071 0.000 2.787 482 T HA 0.633 4.980 4.350 -0.006 0.000 0.297 482 T C -1.492 173.235 174.700 0.044 0.000 1.221 482 T CA -0.549 61.566 62.100 0.025 0.000 1.006 482 T CB 0.716 69.584 68.868 0.001 0.000 1.328 482 T HN 0.327 nan 8.240 nan 0.000 0.509 483 I N 1.760 122.402 120.570 0.120 0.000 2.498 483 I HA 0.442 4.609 4.170 -0.006 0.000 0.290 483 I C -0.248 175.930 176.117 0.102 0.000 1.032 483 I CA -0.805 60.546 61.300 0.085 0.000 1.073 483 I CB 2.234 40.286 38.000 0.086 0.000 1.251 483 I HN 0.465 nan 8.210 nan 0.000 0.426 484 S N 7.348 123.043 115.700 -0.008 0.000 2.434 484 S HA 0.461 4.928 4.470 -0.006 0.000 0.318 484 S C -2.429 172.124 174.600 -0.078 0.000 1.062 484 S CA -1.560 56.557 58.200 -0.139 0.000 1.116 484 S CB 0.302 63.414 63.200 -0.146 0.000 0.977 484 S HN 0.216 nan 8.310 nan 0.000 0.480 485 P HA 0.184 nan 4.420 nan 0.000 0.271 485 P C 0.325 177.602 177.300 -0.039 0.000 1.218 485 P CA -0.131 62.967 63.100 -0.004 0.000 0.780 485 P CB 0.309 32.044 31.700 0.058 0.000 0.901 486 G N 1.699 110.447 108.800 -0.087 0.000 2.414 486 G HA2 0.025 3.982 3.960 -0.006 0.000 0.236 486 G HA3 0.025 3.982 3.960 -0.006 0.000 0.236 486 G C -0.637 174.193 174.900 -0.117 0.000 1.293 486 G CA -0.160 44.796 45.100 -0.240 0.000 0.869 486 G HN 0.601 nan 8.290 nan 0.000 0.556 487 Y N -0.226 120.166 120.300 0.153 0.000 3.057 487 Y HA -0.246 4.300 4.550 -0.006 0.000 0.192 487 Y C 1.141 177.184 175.900 0.239 0.000 1.448 487 Y CA 0.435 58.700 58.100 0.274 0.000 1.065 487 Y CB -2.035 36.433 38.460 0.013 0.000 1.369 487 Y HN 0.948 nan 8.280 nan 0.000 0.460 488 S N -0.161 115.783 115.700 0.408 0.000 2.661 488 S HA 0.895 5.361 4.470 -0.006 0.000 0.285 488 S C -0.824 173.964 174.600 0.313 0.000 1.138 488 S CA -0.969 57.450 58.200 0.366 0.000 0.855 488 S CB 3.394 66.704 63.200 0.183 0.000 1.136 488 S HN 0.437 nan 8.310 nan 0.000 0.484 489 I N 0.939 121.635 120.570 0.210 0.000 2.569 489 I HA 0.491 4.657 4.170 -0.006 0.000 0.290 489 I C -1.600 174.503 176.117 -0.023 0.000 1.088 489 I CA -0.557 60.693 61.300 -0.083 0.000 1.047 489 I CB 1.804 39.575 38.000 -0.381 0.000 1.237 489 I HN 0.913 nan 8.210 nan 0.000 0.421 490 H N 4.466 123.426 119.070 -0.183 0.000 2.572 490 H HA 0.437 4.989 4.556 -0.006 0.000 0.359 490 H C -0.926 174.325 175.328 -0.129 0.000 1.134 490 H CA -0.940 55.017 56.048 -0.151 0.000 1.187 490 H CB 2.292 31.937 29.762 -0.194 0.000 1.597 490 H HN 0.411 nan 8.280 nan 0.000 0.524 491 T N 2.982 117.537 114.554 0.000 0.000 2.779 491 T HA 0.264 4.611 4.350 -0.006 0.000 0.280 491 T C -0.859 173.678 174.700 -0.273 0.000 0.987 491 T CA -0.620 61.400 62.100 -0.134 0.000 0.966 491 T CB 0.412 69.058 68.868 -0.370 0.000 0.933 491 T HN 0.326 nan 8.240 nan 0.000 0.442 492 Y N 2.334 122.674 120.300 0.068 0.000 2.352 492 Y HA 0.666 5.212 4.550 -0.006 0.000 0.339 492 Y C -0.199 175.821 175.900 0.200 0.000 0.992 492 Y CA -1.137 57.082 58.100 0.198 0.000 1.100 492 Y CB 1.294 39.914 38.460 0.267 0.000 1.192 492 Y HN 0.421 nan 8.280 nan 0.000 0.458 493 L N 3.532 125.010 121.223 0.424 0.000 2.408 493 L HA 0.633 4.969 4.340 -0.006 0.000 0.268 493 L C -1.370 175.800 176.870 0.500 0.000 0.986 493 L CA -0.643 54.339 54.840 0.236 0.000 0.820 493 L CB 1.768 43.925 42.059 0.163 0.000 1.303 493 L HN 0.780 nan 8.230 nan 0.000 0.411 494 W N 0.424 121.817 121.300 0.156 0.000 3.248 494 W HA 0.582 5.238 4.660 -0.006 0.000 0.311 494 W C -1.347 175.295 176.519 0.206 0.000 1.258 494 W CA -0.803 56.676 57.345 0.222 0.000 1.191 494 W CB 0.365 29.947 29.460 0.203 0.000 1.389 494 W HN 0.273 nan 8.180 nan 0.000 0.561 495 H N 1.613 120.859 119.070 0.294 0.000 2.562 495 H HA 0.464 5.017 4.556 -0.006 0.000 0.352 495 H C 0.982 176.459 175.328 0.248 0.000 1.125 495 H CA -0.289 55.855 56.048 0.160 0.000 1.379 495 H CB 1.663 31.533 29.762 0.181 0.000 1.464 495 H HN 0.499 nan 8.280 nan 0.000 0.563 496 R N 0.902 121.492 120.500 0.149 0.000 2.335 496 R HA 0.095 4.431 4.340 -0.006 0.000 0.210 496 R C -0.240 176.136 176.300 0.126 0.000 0.892 496 R CA 0.146 56.347 56.100 0.168 0.000 1.048 496 R CB 0.645 30.972 30.300 0.045 0.000 1.067 496 R HN 0.753 nan 8.270 nan 0.000 0.524 497 Q N 0.000 119.869 119.800 0.115 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 497 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 497 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481