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 3h98_1_A DATA FIRST_RESID 0 DATA SEQUENCE HHMSYTWTGA LITPCAAEES KLPINALSNS LLRHHNMVYA TTSRSAGLRQ DATA SEQUENCE KKVTFDRLQV LDDHYRDVLK EMKAKASTVK AKLLSVEEAC KLTPPHSAKS DATA SEQUENCE KFGYGAKDVR NLSSKAVNHI HSVWKDLLED TVTPIDTTIM AKNEVFCVQX DATA SEQUENCE XXXGRKPARL IVFPDLGVRV CEKMALYDVV STLPQVVMGS SYGFQYSPGQ DATA SEQUENCE RVEFLVNTWK SKKNPMGFSY DTRCFDSTVT ENDIRVEESI YQCCDLAPEA DATA SEQUENCE RQAIKSLTER LYIGGPLTNS KGQNCGYRRC RASGVLTTSC GNTLTCYLKA DATA SEQUENCE SAACRAAKLQ DCTMLVNGDD LVVICESAGT QEDAASLRVF TEAMTRYSAP DATA SEQUENCE PGDPPQPEYD LELITSCSSN VSVAHDASGK RVYYLTRDPT TPLARAAWET DATA SEQUENCE ARHTPVNSWL GNIIMYAPTL WARMILMTHF FSILLAQEQL EKALDCQIYG DATA SEQUENCE ACYSIEPLDL PQIIERLHGL SAFSLHSYSP GEINRVASCL RKLGVPPLRV DATA SEQUENCE WRHRARSVRA RLLSQGGRAA TCGKYLFNWA VKTKLKLTPI XXXXXXXXSG DATA SEQUENCE WFVAGYSGGD IYH 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.082 175.328 -0.411 0.000 0.993 0 H CA 0.000 55.955 56.048 -0.156 0.000 1.023 0 H CB 0.000 29.707 29.762 -0.091 0.000 1.292 1 H N 4.001 123.057 119.070 -0.025 0.000 2.317 1 H HA 0.238 4.747 4.556 -0.078 0.000 0.231 1 H C -0.166 175.119 175.328 -0.071 0.000 1.442 1 H CA -0.706 55.314 56.048 -0.047 0.000 1.336 1 H CB 0.208 29.947 29.762 -0.040 0.000 1.533 1 H HN 0.503 nan 8.280 nan 0.000 0.522 2 M N 1.609 121.186 119.600 -0.038 0.000 2.219 2 M HA -0.002 4.431 4.480 -0.078 0.000 0.353 2 M C 1.835 178.031 176.300 -0.173 0.000 1.304 2 M CA 0.054 55.309 55.300 -0.076 0.000 1.115 2 M CB 0.932 33.494 32.600 -0.063 0.000 1.664 2 M HN 0.395 nan 8.290 nan 0.000 0.459 3 S N 2.919 118.450 115.700 -0.282 0.000 2.383 3 S HA -0.103 4.320 4.470 -0.078 0.000 0.229 3 S C 0.149 174.355 174.600 -0.656 0.000 1.030 3 S CA 1.004 58.924 58.200 -0.467 0.000 1.002 3 S CB -0.206 62.641 63.200 -0.589 0.000 0.829 3 S HN 0.644 nan 8.310 nan 0.000 0.467 4 Y N 0.606 120.730 120.300 -0.294 0.000 2.562 4 Y HA 0.558 5.061 4.550 -0.079 0.000 0.345 4 Y C 0.016 175.578 175.900 -0.564 0.000 1.045 4 Y CA -0.839 56.956 58.100 -0.508 0.000 1.028 4 Y CB 1.977 39.946 38.460 -0.820 0.000 1.297 4 Y HN 0.149 nan 8.280 nan 0.000 0.463 5 T N -2.364 111.916 114.554 -0.455 0.000 2.908 5 T HA 0.727 5.030 4.350 -0.078 0.000 0.290 5 T C -1.382 173.031 174.700 -0.478 0.000 1.034 5 T CA -0.785 61.096 62.100 -0.366 0.000 1.010 5 T CB 1.303 70.090 68.868 -0.135 0.000 1.068 5 T HN 0.568 nan 8.240 nan 0.000 0.481 6 W N 0.797 122.149 121.300 0.088 0.000 2.883 6 W HA 0.445 5.058 4.660 -0.079 0.000 0.335 6 W C 1.300 177.847 176.519 0.045 0.000 1.083 6 W CA -0.869 56.513 57.345 0.063 0.000 1.233 6 W CB 2.260 31.742 29.460 0.037 0.000 1.412 6 W HN 0.924 nan 8.180 nan 0.000 0.490 7 T N -1.962 112.769 114.554 0.295 0.000 3.054 7 T HA 0.272 4.575 4.350 -0.078 0.000 0.259 7 T C 1.521 176.304 174.700 0.139 0.000 1.092 7 T CA 0.942 63.143 62.100 0.169 0.000 1.121 7 T CB 0.030 68.976 68.868 0.130 0.000 0.912 7 T HN 1.226 nan 8.240 nan 0.000 0.489 8 G N 1.352 110.242 108.800 0.149 0.000 2.213 8 G HA2 -0.034 3.879 3.960 -0.078 0.000 0.226 8 G HA3 -0.034 3.879 3.960 -0.078 0.000 0.226 8 G C 0.383 175.305 174.900 0.037 0.000 0.992 8 G CA -0.120 45.020 45.100 0.066 0.000 0.632 8 G HN 1.175 nan 8.290 nan 0.000 0.511 9 A N 0.935 123.790 122.820 0.059 0.000 2.498 9 A HA 0.591 4.864 4.320 -0.078 0.000 0.239 9 A C 0.901 178.491 177.584 0.010 0.000 1.068 9 A CA 0.253 52.312 52.037 0.037 0.000 0.766 9 A CB 0.151 19.181 19.000 0.050 0.000 1.003 9 A HN 0.920 nan 8.150 nan 0.000 0.497 10 L N 2.114 123.330 121.223 -0.012 0.000 2.452 10 L HA 0.219 4.512 4.340 -0.078 0.000 0.267 10 L C 0.227 177.078 176.870 -0.031 0.000 1.188 10 L CA -0.163 54.653 54.840 -0.041 0.000 0.821 10 L CB 0.456 42.496 42.059 -0.031 0.000 1.102 10 L HN 0.548 nan 8.230 nan 0.000 0.470 11 I N 1.541 122.075 120.570 -0.059 0.000 2.416 11 I HA 0.131 4.254 4.170 -0.078 0.000 0.288 11 I C 0.461 176.569 176.117 -0.015 0.000 1.051 11 I CA -0.065 61.215 61.300 -0.033 0.000 1.375 11 I CB 1.063 39.029 38.000 -0.057 0.000 1.407 11 I HN 0.656 nan 8.210 nan 0.000 0.516 12 T N 4.491 119.047 114.554 0.003 0.000 2.918 12 T HA 0.586 4.889 4.350 -0.078 0.000 0.286 12 T C -2.547 172.167 174.700 0.023 0.000 1.026 12 T CA -2.128 59.977 62.100 0.010 0.000 1.031 12 T CB 1.871 70.744 68.868 0.009 0.000 1.046 12 T HN 0.250 nan 8.240 nan 0.000 0.479 13 P HA 0.261 nan 4.420 nan 0.000 0.272 13 P C 0.449 177.770 177.300 0.034 0.000 1.240 13 P CA -0.634 62.487 63.100 0.035 0.000 0.791 13 P CB 0.394 32.114 31.700 0.033 0.000 0.978 14 C N -1.075 118.249 119.300 0.040 0.000 3.240 14 C HA 0.851 5.264 4.460 -0.078 0.000 0.271 14 C C 0.256 175.264 174.990 0.029 0.000 1.534 14 C CA -0.652 58.386 59.018 0.034 0.000 1.796 14 C CB -1.122 26.642 27.740 0.040 0.000 2.892 14 C HN 0.693 nan 8.230 nan 0.000 0.566 15 A N 0.717 123.556 122.820 0.032 0.000 2.549 15 A HA 0.710 4.983 4.320 -0.078 0.000 0.306 15 A C -0.202 177.407 177.584 0.040 0.000 1.053 15 A CA 0.357 52.414 52.037 0.033 0.000 0.892 15 A CB -0.453 18.567 19.000 0.033 0.000 1.329 15 A HN 1.625 nan 8.150 nan 0.000 0.388 16 A N 1.813 124.658 122.820 0.041 0.000 2.475 16 A HA 0.537 4.810 4.320 -0.078 0.000 0.239 16 A C 0.274 177.898 177.584 0.065 0.000 1.087 16 A CA 0.522 52.589 52.037 0.049 0.000 0.779 16 A CB 0.064 19.091 19.000 0.045 0.000 1.036 16 A HN 0.782 nan 8.150 nan 0.000 0.506 17 E N 0.102 120.346 120.200 0.074 0.000 2.222 17 E HA 0.378 4.681 4.350 -0.078 0.000 0.267 17 E C -1.152 175.525 176.600 0.129 0.000 0.884 17 E CA -0.443 56.014 56.400 0.096 0.000 0.764 17 E CB 1.838 31.586 29.700 0.080 0.000 1.169 17 E HN 0.701 nan 8.360 nan 0.000 0.413 18 E N 0.987 121.302 120.200 0.192 0.000 2.156 18 E HA 0.135 4.438 4.350 -0.078 0.000 0.279 18 E C 0.128 176.929 176.600 0.335 0.000 0.965 18 E CA -0.188 56.362 56.400 0.251 0.000 0.789 18 E CB 1.362 31.250 29.700 0.314 0.000 1.098 18 E HN 0.542 nan 8.360 nan 0.000 0.397 19 S N 1.161 117.030 115.700 0.283 0.000 2.492 19 S HA 0.047 4.470 4.470 -0.078 0.000 0.218 19 S C 1.082 175.948 174.600 0.443 0.000 1.016 19 S CA -0.266 58.135 58.200 0.336 0.000 0.916 19 S CB -0.071 63.270 63.200 0.236 0.000 0.791 19 S HN 0.383 nan 8.310 nan 0.000 0.513 20 K N 1.769 122.356 120.400 0.311 0.000 2.174 20 K HA 0.656 4.929 4.320 -0.078 0.000 0.275 20 K C -0.417 176.199 176.600 0.028 0.000 1.015 20 K CA -0.898 55.511 56.287 0.203 0.000 0.933 20 K CB -0.075 32.487 32.500 0.104 0.000 1.025 20 K HN 0.343 nan 8.250 nan 0.000 0.463 21 L N 3.793 125.010 121.223 -0.010 0.000 2.615 21 L HA 0.206 4.499 4.340 -0.078 0.000 0.271 21 L C -2.253 174.324 176.870 -0.488 0.000 1.183 21 L CA -1.313 53.289 54.840 -0.397 0.000 0.933 21 L CB 0.223 42.215 42.059 -0.110 0.000 1.199 21 L HN 0.530 nan 8.230 nan 0.000 0.487 22 P HA 0.197 nan 4.420 nan 0.000 0.271 22 P C -0.938 176.126 177.300 -0.392 0.000 1.216 22 P CA -0.036 62.776 63.100 -0.480 0.000 0.771 22 P CB 0.545 31.921 31.700 -0.539 0.000 0.864 23 I N 3.335 123.737 120.570 -0.281 0.000 2.441 23 I HA 0.371 4.494 4.170 -0.078 0.000 0.295 23 I C 0.555 176.572 176.117 -0.167 0.000 0.994 23 I CA -0.614 60.526 61.300 -0.266 0.000 1.144 23 I CB 1.389 39.242 38.000 -0.245 0.000 1.314 23 I HN 0.483 nan 8.210 nan 0.000 0.445 24 N N 4.265 122.883 118.700 -0.138 0.000 3.379 24 N HA 0.444 5.137 4.740 -0.078 0.000 0.350 24 N C 0.389 175.866 175.510 -0.056 0.000 1.553 24 N CA -0.378 52.622 53.050 -0.083 0.000 0.712 24 N CB 0.478 38.922 38.487 -0.071 0.000 1.880 24 N HN 0.370 nan 8.380 nan 0.000 0.648 25 A N -0.599 122.198 122.820 -0.037 0.000 2.119 25 A HA 0.164 4.437 4.320 -0.078 0.000 0.217 25 A C 1.820 179.394 177.584 -0.017 0.000 1.153 25 A CA 0.764 52.787 52.037 -0.023 0.000 0.692 25 A CB -0.912 18.076 19.000 -0.021 0.000 0.799 25 A HN 0.527 nan 8.150 nan 0.000 0.458 26 L N -1.196 120.014 121.223 -0.022 0.000 2.416 26 L HA 0.014 4.307 4.340 -0.078 0.000 0.216 26 L C 2.478 179.372 176.870 0.041 0.000 1.098 26 L CA 0.596 55.440 54.840 0.006 0.000 0.840 26 L CB -0.296 41.751 42.059 -0.021 0.000 0.981 26 L HN 0.205 nan 8.230 nan 0.000 0.462 27 S N 0.723 116.419 115.700 -0.007 0.000 2.359 27 S HA -0.160 4.263 4.470 -0.078 0.000 0.224 27 S C 1.721 176.351 174.600 0.050 0.000 1.035 27 S CA 1.594 59.779 58.200 -0.025 0.000 1.018 27 S CB -0.282 62.819 63.200 -0.166 0.000 0.876 27 S HN 0.454 nan 8.310 nan 0.000 0.448 28 N N 1.289 120.036 118.700 0.078 0.000 2.396 28 N HA -0.020 4.674 4.740 -0.078 0.000 0.180 28 N C 1.900 177.435 175.510 0.042 0.000 1.028 28 N CA 1.099 54.217 53.050 0.113 0.000 0.893 28 N CB -0.445 38.098 38.487 0.093 0.000 0.967 28 N HN 0.563 nan 8.380 nan 0.000 0.440 29 S N -0.156 115.560 115.700 0.027 0.000 2.423 29 S HA -0.075 4.348 4.470 -0.078 0.000 0.231 29 S C 1.812 176.419 174.600 0.012 0.000 1.014 29 S CA 0.584 58.778 58.200 -0.011 0.000 0.965 29 S CB -0.215 62.990 63.200 0.008 0.000 0.785 29 S HN 0.264 nan 8.310 nan 0.000 0.495 30 L N -0.257 120.986 121.223 0.033 0.000 2.316 30 L HA 0.598 4.891 4.340 -0.078 0.000 0.207 30 L C 0.121 177.037 176.870 0.076 0.000 1.070 30 L CA 0.739 55.599 54.840 0.033 0.000 0.820 30 L CB 0.304 42.141 42.059 -0.371 0.000 0.992 30 L HN 0.486 nan 8.230 nan 0.000 0.466 31 L N -1.531 119.729 121.223 0.063 0.000 2.588 31 L HA 0.302 4.596 4.340 -0.078 0.000 0.263 31 L C 0.172 177.118 176.870 0.126 0.000 0.935 31 L CA -0.440 54.442 54.840 0.070 0.000 0.891 31 L CB 1.726 43.840 42.059 0.092 0.000 1.318 31 L HN -0.262 nan 8.230 nan 0.000 0.409 32 R N 0.023 120.481 120.500 -0.071 0.000 2.225 32 R HA 0.241 4.534 4.340 -0.078 0.000 0.194 32 R C 0.283 176.378 176.300 -0.342 0.000 0.957 32 R CA 0.539 56.499 56.100 -0.233 0.000 1.042 32 R CB -0.292 29.898 30.300 -0.184 0.000 1.004 32 R HN 0.701 nan 8.270 nan 0.000 0.509 33 H N 0.617 119.615 119.070 -0.121 0.000 2.745 33 H HA 0.253 4.762 4.556 -0.078 0.000 0.235 33 H C 0.571 175.919 175.328 0.033 0.000 1.815 33 H CA -0.264 55.738 56.048 -0.076 0.000 1.321 33 H CB -0.157 29.604 29.762 -0.002 0.000 1.716 33 H HN 0.522 nan 8.280 nan 0.000 0.546 34 H N 0.312 119.469 119.070 0.145 0.000 2.489 34 H HA -0.119 4.390 4.556 -0.078 0.000 0.295 34 H C 1.399 176.799 175.328 0.121 0.000 1.082 34 H CA 0.326 56.435 56.048 0.101 0.000 1.295 34 H CB 0.383 30.177 29.762 0.055 0.000 1.380 34 H HN 0.473 nan 8.280 nan 0.000 0.548 35 N N 0.226 119.051 118.700 0.210 0.000 2.494 35 N HA -0.028 4.665 4.740 -0.078 0.000 0.182 35 N C 1.284 176.905 175.510 0.185 0.000 1.076 35 N CA 0.642 53.791 53.050 0.166 0.000 0.908 35 N CB 0.116 38.662 38.487 0.098 0.000 0.967 35 N HN 0.462 nan 8.380 nan 0.000 0.449 36 M N -0.347 119.377 119.600 0.206 0.000 2.558 36 M HA 0.069 4.502 4.480 -0.078 0.000 0.255 36 M C -0.008 176.468 176.300 0.292 0.000 1.113 36 M CA 0.439 55.871 55.300 0.221 0.000 1.097 36 M CB 0.565 33.284 32.600 0.198 0.000 1.426 36 M HN -0.251 nan 8.290 nan 0.000 0.488 37 V N 0.902 120.995 119.914 0.298 0.000 2.435 37 V HA 0.382 4.455 4.120 -0.078 0.000 0.290 37 V C -0.857 175.484 176.094 0.412 0.000 1.030 37 V CA -0.787 61.695 62.300 0.303 0.000 0.881 37 V CB 0.989 32.971 31.823 0.265 0.000 0.983 37 V HN 0.314 nan 8.190 nan 0.000 0.445 38 Y N 2.557 123.035 120.300 0.296 0.000 2.588 38 Y HA 0.920 5.424 4.550 -0.077 0.000 0.343 38 Y C -0.446 175.561 175.900 0.178 0.000 1.065 38 Y CA -1.369 56.910 58.100 0.299 0.000 1.038 38 Y CB 1.564 40.148 38.460 0.207 0.000 1.297 38 Y HN 0.704 nan 8.280 nan 0.000 0.467 39 A N 1.510 124.410 122.820 0.133 0.000 2.337 39 A HA 0.678 4.951 4.320 -0.078 0.000 0.329 39 A C -0.058 177.622 177.584 0.160 0.000 1.146 39 A CA -0.364 51.550 52.037 -0.205 0.000 0.800 39 A CB 0.496 19.161 19.000 -0.558 0.000 1.220 39 A HN 1.090 nan 8.150 nan 0.000 0.472 40 T N -0.057 114.579 114.554 0.137 0.000 2.918 40 T HA 0.539 4.842 4.350 -0.078 0.000 0.302 40 T C 0.399 175.167 174.700 0.113 0.000 1.045 40 T CA 0.415 62.648 62.100 0.221 0.000 1.114 40 T CB 0.689 69.705 68.868 0.247 0.000 0.965 40 T HN 1.457 nan 8.240 nan 0.000 0.540 41 T N -1.850 112.771 114.554 0.112 0.000 2.838 41 T HA 0.484 4.787 4.350 -0.078 0.000 0.292 41 T C 1.493 176.226 174.700 0.055 0.000 1.113 41 T CA -0.211 61.934 62.100 0.076 0.000 1.008 41 T CB 1.238 70.155 68.868 0.081 0.000 1.259 41 T HN 0.782 nan 8.240 nan 0.000 0.520 42 S N 0.361 116.085 115.700 0.041 0.000 2.419 42 S HA -0.182 4.241 4.470 -0.078 0.000 0.235 42 S C 1.842 176.446 174.600 0.006 0.000 1.019 42 S CA 0.799 59.011 58.200 0.020 0.000 0.982 42 S CB -0.777 62.434 63.200 0.018 0.000 0.789 42 S HN 0.739 nan 8.310 nan 0.000 0.490 43 R N 1.514 122.025 120.500 0.018 0.000 2.159 43 R HA -0.058 4.235 4.340 -0.078 0.000 0.237 43 R C 2.236 178.534 176.300 -0.005 0.000 1.131 43 R CA 1.534 57.639 56.100 0.008 0.000 0.982 43 R CB -0.522 29.790 30.300 0.020 0.000 0.868 43 R HN 0.759 nan 8.270 nan 0.000 0.453 44 S N -0.826 114.876 115.700 0.003 0.000 2.540 44 S HA 0.243 4.666 4.470 -0.078 0.000 0.218 44 S C 1.819 176.398 174.600 -0.034 0.000 0.977 44 S CA 0.162 58.355 58.200 -0.011 0.000 0.918 44 S CB 0.831 64.037 63.200 0.011 0.000 0.806 44 S HN 0.274 nan 8.310 nan 0.000 0.496 45 A N 2.245 125.037 122.820 -0.047 0.000 1.927 45 A HA 0.037 4.311 4.320 -0.078 0.000 0.220 45 A C 2.302 179.788 177.584 -0.164 0.000 1.185 45 A CA 1.857 53.838 52.037 -0.092 0.000 0.639 45 A CB -1.794 17.146 19.000 -0.100 0.000 0.820 45 A HN 0.680 nan 8.150 nan 0.000 0.451 46 G N -0.199 108.506 108.800 -0.159 0.000 2.440 46 G HA2 -0.219 3.694 3.960 -0.078 0.000 0.218 46 G HA3 -0.219 3.694 3.960 -0.078 0.000 0.218 46 G C 1.540 176.350 174.900 -0.149 0.000 1.154 46 G CA 1.121 46.107 45.100 -0.189 0.000 0.767 46 G HN 0.479 nan 8.290 nan 0.000 0.552 47 L N -0.225 120.944 121.223 -0.091 0.000 2.042 47 L HA -0.084 4.209 4.340 -0.078 0.000 0.210 47 L C 2.906 179.748 176.870 -0.046 0.000 1.076 47 L CA 1.411 56.217 54.840 -0.057 0.000 0.749 47 L CB -0.359 41.678 42.059 -0.037 0.000 0.893 47 L HN 0.153 nan 8.230 nan 0.000 0.432 48 R N 0.494 120.961 120.500 -0.056 0.000 2.066 48 R HA -0.152 4.141 4.340 -0.078 0.000 0.232 48 R C 2.241 178.513 176.300 -0.046 0.000 1.131 48 R CA 1.562 57.646 56.100 -0.027 0.000 0.955 48 R CB -0.475 29.811 30.300 -0.024 0.000 0.851 48 R HN 0.355 nan 8.270 nan 0.000 0.432 49 Q N 0.094 119.789 119.800 -0.175 0.000 2.112 49 Q HA -0.203 4.090 4.340 -0.078 0.000 0.206 49 Q C 1.968 177.948 176.000 -0.033 0.000 0.987 49 Q CA 2.261 57.899 55.803 -0.275 0.000 0.858 49 Q CB -0.115 28.135 28.738 -0.813 0.000 0.905 49 Q HN 0.353 nan 8.270 nan 0.000 0.420 50 K N 0.637 121.020 120.400 -0.029 0.000 2.026 50 K HA -0.131 4.143 4.320 -0.078 0.000 0.208 50 K C 1.997 178.685 176.600 0.146 0.000 1.048 50 K CA 1.198 57.527 56.287 0.070 0.000 0.929 50 K CB -0.041 32.479 32.500 0.033 0.000 0.713 50 K HN 0.100 nan 8.250 nan 0.000 0.439 51 K N 0.780 121.251 120.400 0.119 0.000 2.097 51 K HA -0.094 4.179 4.320 -0.078 0.000 0.205 51 K C 2.040 178.833 176.600 0.322 0.000 1.050 51 K CA 1.515 57.900 56.287 0.163 0.000 0.938 51 K CB -0.099 32.465 32.500 0.106 0.000 0.718 51 K HN 0.142 nan 8.250 nan 0.000 0.442 52 V N -1.361 118.743 119.914 0.317 0.000 3.541 52 V HA 0.042 4.115 4.120 -0.078 0.000 0.267 52 V C 0.412 176.765 176.094 0.431 0.000 1.213 52 V CA 0.330 62.889 62.300 0.432 0.000 1.149 52 V CB -0.123 31.888 31.823 0.314 0.000 0.822 52 V HN -0.035 nan 8.190 nan 0.000 0.462 53 T N 4.362 119.184 114.554 0.447 0.000 2.781 53 T HA 0.702 5.006 4.350 -0.078 0.000 0.305 53 T C -0.757 174.172 174.700 0.382 0.000 1.001 53 T CA -0.046 62.282 62.100 0.380 0.000 0.950 53 T CB 0.056 69.220 68.868 0.492 0.000 0.955 53 T HN 0.627 nan 8.240 nan 0.000 0.471 54 F N -0.188 119.869 119.950 0.178 0.000 2.713 54 F HA 0.658 5.138 4.527 -0.079 0.000 0.311 54 F C -1.106 174.744 175.800 0.083 0.000 1.141 54 F CA -1.611 56.456 58.000 0.113 0.000 0.939 54 F CB 0.866 39.923 39.000 0.095 0.000 1.325 54 F HN 0.132 nan 8.300 nan 0.000 0.453 55 D N 1.257 121.835 120.400 0.298 0.000 2.277 55 D HA 0.363 4.956 4.640 -0.078 0.000 0.249 55 D C -0.777 175.666 176.300 0.239 0.000 1.134 55 D CA -0.129 53.981 54.000 0.182 0.000 0.863 55 D CB 0.900 41.792 40.800 0.154 0.000 1.143 55 D HN 0.526 nan 8.370 nan 0.000 0.458 56 R N 2.672 123.260 120.500 0.147 0.000 2.346 56 R HA 0.548 4.841 4.340 -0.078 0.000 0.311 56 R C -0.745 175.586 176.300 0.051 0.000 0.983 56 R CA -0.619 55.555 56.100 0.123 0.000 0.880 56 R CB 0.851 31.177 30.300 0.042 0.000 1.100 56 R HN 0.301 nan 8.270 nan 0.000 0.453 57 L N 1.820 123.060 121.223 0.028 0.000 2.346 57 L HA 0.509 4.803 4.340 -0.078 0.000 0.274 57 L C -0.432 176.401 176.870 -0.062 0.000 1.007 57 L CA -0.245 54.570 54.840 -0.042 0.000 0.818 57 L CB 1.865 43.918 42.059 -0.010 0.000 1.284 57 L HN 0.530 nan 8.230 nan 0.000 0.424 58 Q N 1.587 121.320 119.800 -0.111 0.000 2.347 58 Q HA 0.768 5.062 4.340 -0.078 0.000 0.271 58 Q C -1.617 174.323 176.000 -0.100 0.000 1.064 58 Q CA -0.765 54.978 55.803 -0.100 0.000 0.800 58 Q CB 2.692 31.349 28.738 -0.135 0.000 1.304 58 Q HN 0.520 nan 8.270 nan 0.000 0.438 59 V N 2.036 121.911 119.914 -0.065 0.000 2.443 59 V HA 0.610 4.683 4.120 -0.078 0.000 0.293 59 V C -0.967 175.117 176.094 -0.017 0.000 1.021 59 V CA -0.770 61.498 62.300 -0.054 0.000 0.848 59 V CB 1.147 32.944 31.823 -0.044 0.000 0.998 59 V HN 0.680 nan 8.190 nan 0.000 0.424 60 L N 5.493 126.660 121.223 -0.093 0.000 2.287 60 L HA 0.656 4.949 4.340 -0.078 0.000 0.287 60 L C -0.217 176.657 176.870 0.005 0.000 1.022 60 L CA -0.470 54.263 54.840 -0.179 0.000 0.814 60 L CB 1.506 43.315 42.059 -0.416 0.000 1.217 60 L HN 0.897 nan 8.230 nan 0.000 0.420 61 D N 0.531 121.009 120.400 0.130 0.000 2.588 61 D HA 0.141 4.734 4.640 -0.078 0.000 0.268 61 D C 0.343 176.704 176.300 0.101 0.000 1.176 61 D CA -0.634 53.428 54.000 0.104 0.000 1.080 61 D CB 0.858 41.725 40.800 0.111 0.000 1.186 61 D HN 0.286 nan 8.370 nan 0.000 0.619 62 D N -1.147 119.250 120.400 -0.005 0.000 2.117 62 D HA -0.165 4.428 4.640 -0.078 0.000 0.197 62 D C 1.785 178.083 176.300 -0.004 0.000 0.987 62 D CA 1.153 55.128 54.000 -0.041 0.000 0.829 62 D CB -0.171 40.557 40.800 -0.120 0.000 0.961 62 D HN 0.417 nan 8.370 nan 0.000 0.460 63 H N -0.072 119.061 119.070 0.105 0.000 2.321 63 H HA -0.198 4.312 4.556 -0.078 0.000 0.295 63 H C 2.067 177.441 175.328 0.076 0.000 1.102 63 H CA 1.224 57.332 56.048 0.101 0.000 1.266 63 H CB -0.906 28.946 29.762 0.151 0.000 1.363 63 H HN 0.357 nan 8.280 nan 0.000 0.492 64 Y N 1.607 121.940 120.300 0.055 0.000 2.145 64 Y HA -0.211 4.293 4.550 -0.078 0.000 0.286 64 Y C 2.742 178.586 175.900 -0.094 0.000 1.145 64 Y CA 1.635 59.638 58.100 -0.163 0.000 1.148 64 Y CB -0.067 38.174 38.460 -0.365 0.000 0.981 64 Y HN -0.031 nan 8.280 nan 0.000 0.507 65 R N -0.024 120.506 120.500 0.050 0.000 2.115 65 R HA -0.130 4.163 4.340 -0.078 0.000 0.230 65 R C 1.702 177.958 176.300 -0.074 0.000 1.111 65 R CA 1.325 57.398 56.100 -0.044 0.000 0.976 65 R CB -0.222 30.104 30.300 0.043 0.000 0.870 65 R HN 0.391 nan 8.270 nan 0.000 0.445 66 D N 0.005 120.391 120.400 -0.023 0.000 2.117 66 D HA -0.120 4.473 4.640 -0.078 0.000 0.197 66 D C 1.902 178.181 176.300 -0.035 0.000 0.987 66 D CA 1.040 55.034 54.000 -0.009 0.000 0.829 66 D CB -0.120 40.706 40.800 0.044 0.000 0.961 66 D HN -0.013 nan 8.370 nan 0.000 0.460 67 V N 1.022 120.898 119.914 -0.064 0.000 2.358 67 V HA -0.192 3.881 4.120 -0.078 0.000 0.246 67 V C 2.430 178.458 176.094 -0.111 0.000 1.047 67 V CA 0.974 63.227 62.300 -0.080 0.000 1.035 67 V CB -0.420 31.334 31.823 -0.116 0.000 0.658 67 V HN 0.141 nan 8.190 nan 0.000 0.452 68 L N 0.853 121.940 121.223 -0.227 0.000 2.046 68 L HA -0.186 4.107 4.340 -0.078 0.000 0.208 68 L C 2.461 179.254 176.870 -0.128 0.000 1.077 68 L CA 2.338 57.036 54.840 -0.237 0.000 0.747 68 L CB -0.890 40.938 42.059 -0.386 0.000 0.896 68 L HN 0.343 nan 8.230 nan 0.000 0.432 69 K N -0.384 119.957 120.400 -0.098 0.000 2.097 69 K HA -0.223 4.050 4.320 -0.078 0.000 0.206 69 K C 1.868 178.445 176.600 -0.038 0.000 1.049 69 K CA 1.884 58.137 56.287 -0.057 0.000 0.933 69 K CB -0.222 32.255 32.500 -0.039 0.000 0.717 69 K HN 0.532 nan 8.250 nan 0.000 0.442 70 E N 0.348 120.532 120.200 -0.027 0.000 2.110 70 E HA -0.177 4.126 4.350 -0.078 0.000 0.193 70 E C 2.117 178.713 176.600 -0.007 0.000 0.988 70 E CA 1.577 57.974 56.400 -0.006 0.000 0.804 70 E CB -0.082 29.628 29.700 0.016 0.000 0.745 70 E HN 0.389 nan 8.360 nan 0.000 0.458 71 M N 0.435 120.028 119.600 -0.012 0.000 2.132 71 M HA -0.151 4.283 4.480 -0.078 0.000 0.263 71 M C 2.102 178.374 176.300 -0.047 0.000 1.065 71 M CA 1.378 56.665 55.300 -0.022 0.000 1.122 71 M CB -0.053 32.535 32.600 -0.020 0.000 1.365 71 M HN -0.060 nan 8.290 nan 0.000 0.411 72 K N 0.280 120.649 120.400 -0.051 0.000 2.097 72 K HA -0.094 4.179 4.320 -0.078 0.000 0.206 72 K C 2.096 178.677 176.600 -0.032 0.000 1.049 72 K CA 1.408 57.667 56.287 -0.047 0.000 0.933 72 K CB -0.277 32.193 32.500 -0.049 0.000 0.717 72 K HN 0.290 nan 8.250 nan 0.000 0.442 73 A N 2.107 124.911 122.820 -0.026 0.000 1.908 73 A HA -0.222 4.051 4.320 -0.078 0.000 0.218 73 A C 1.910 179.482 177.584 -0.020 0.000 1.181 73 A CA 1.603 53.629 52.037 -0.018 0.000 0.627 73 A CB -0.318 18.674 19.000 -0.012 0.000 0.818 73 A HN 0.200 nan 8.150 nan 0.000 0.445 74 K N -0.398 119.986 120.400 -0.025 0.000 2.026 74 K HA -0.100 4.173 4.320 -0.078 0.000 0.208 74 K C 2.309 178.885 176.600 -0.041 0.000 1.048 74 K CA 1.182 57.449 56.287 -0.035 0.000 0.929 74 K CB -0.394 32.078 32.500 -0.046 0.000 0.713 74 K HN 0.443 nan 8.250 nan 0.000 0.439 75 A N 1.419 124.213 122.820 -0.044 0.000 1.978 75 A HA -0.155 4.119 4.320 -0.078 0.000 0.220 75 A C 2.118 179.691 177.584 -0.018 0.000 1.170 75 A CA 1.841 53.857 52.037 -0.035 0.000 0.636 75 A CB -0.494 18.488 19.000 -0.029 0.000 0.810 75 A HN 0.225 nan 8.150 nan 0.000 0.448 76 S N -0.179 115.511 115.700 -0.016 0.000 2.469 76 S HA -0.116 4.307 4.470 -0.078 0.000 0.238 76 S C 1.895 176.490 174.600 -0.008 0.000 0.998 76 S CA 1.568 59.763 58.200 -0.008 0.000 0.957 76 S CB -0.622 62.574 63.200 -0.007 0.000 0.764 76 S HN 0.913 nan 8.310 nan 0.000 0.514 77 T N -0.535 114.010 114.554 -0.014 0.000 3.088 77 T HA 0.147 4.450 4.350 -0.078 0.000 0.259 77 T C 0.557 175.248 174.700 -0.015 0.000 1.122 77 T CA -0.064 62.028 62.100 -0.013 0.000 1.095 77 T CB -0.418 68.440 68.868 -0.017 0.000 0.930 77 T HN 0.074 nan 8.240 nan 0.000 0.508 78 V N 2.013 121.917 119.914 -0.017 0.000 2.530 78 V HA 0.345 4.419 4.120 -0.078 0.000 0.282 78 V C 0.188 176.278 176.094 -0.006 0.000 1.048 78 V CA -0.718 61.571 62.300 -0.018 0.000 0.997 78 V CB 0.964 32.771 31.823 -0.026 0.000 0.987 78 V HN 0.388 nan 8.190 nan 0.000 0.477 79 K N 3.722 124.119 120.400 -0.006 0.000 2.307 79 K HA 0.740 5.013 4.320 -0.078 0.000 0.263 79 K C -0.533 176.069 176.600 0.003 0.000 0.973 79 K CA -0.360 55.929 56.287 0.003 0.000 0.846 79 K CB 1.363 33.866 32.500 0.004 0.000 1.100 79 K HN 0.847 nan 8.250 nan 0.000 0.438 80 A N 4.078 126.904 122.820 0.011 0.000 2.374 80 A HA 0.528 4.801 4.320 -0.078 0.000 0.317 80 A C -1.223 176.377 177.584 0.028 0.000 1.094 80 A CA -0.908 51.137 52.037 0.013 0.000 0.765 80 A CB 0.940 19.945 19.000 0.008 0.000 1.268 80 A HN 0.839 nan 8.150 nan 0.000 0.438 81 K N 1.394 121.814 120.400 0.033 0.000 2.221 81 K HA 0.721 4.994 4.320 -0.078 0.000 0.243 81 K C -1.159 175.468 176.600 0.045 0.000 0.968 81 K CA -0.801 55.508 56.287 0.036 0.000 0.846 81 K CB 1.099 33.615 32.500 0.027 0.000 1.141 81 K HN 0.353 nan 8.250 nan 0.000 0.434 82 L N 2.207 123.452 121.223 0.036 0.000 2.397 82 L HA 0.205 4.498 4.340 -0.078 0.000 0.271 82 L C -0.470 176.387 176.870 -0.022 0.000 1.148 82 L CA -0.445 54.406 54.840 0.018 0.000 0.825 82 L CB 0.510 42.573 42.059 0.006 0.000 1.117 82 L HN 0.607 nan 8.230 nan 0.000 0.456 83 L N 2.748 123.944 121.223 -0.046 0.000 2.371 83 L HA 0.313 4.606 4.340 -0.078 0.000 0.272 83 L C 0.607 177.381 176.870 -0.159 0.000 1.124 83 L CA 0.269 55.063 54.840 -0.076 0.000 0.816 83 L CB 1.125 43.143 42.059 -0.068 0.000 1.129 83 L HN 0.832 nan 8.230 nan 0.000 0.448 84 S N 1.832 117.451 115.700 -0.136 0.000 2.584 84 S HA 0.142 4.565 4.470 -0.078 0.000 0.270 84 S C 1.473 175.954 174.600 -0.198 0.000 1.346 84 S CA -0.636 57.467 58.200 -0.163 0.000 1.018 84 S CB 0.657 63.792 63.200 -0.107 0.000 0.899 84 S HN 0.364 nan 8.310 nan 0.000 0.542 85 V N 2.348 122.127 119.914 -0.225 0.000 2.250 85 V HA -0.273 3.800 4.120 -0.078 0.000 0.253 85 V C 2.873 178.859 176.094 -0.182 0.000 1.065 85 V CA 2.485 64.640 62.300 -0.242 0.000 1.039 85 V CB -1.216 30.416 31.823 -0.318 0.000 0.647 85 V HN 0.986 nan 8.190 nan 0.000 0.446 86 E N 0.320 120.436 120.200 -0.139 0.000 2.070 86 E HA -0.303 4.001 4.350 -0.078 0.000 0.197 86 E C 2.005 178.537 176.600 -0.113 0.000 1.004 86 E CA 1.853 58.186 56.400 -0.112 0.000 0.805 86 E CB -0.577 29.074 29.700 -0.082 0.000 0.744 86 E HN 0.744 nan 8.360 nan 0.000 0.451 87 E N 1.008 121.139 120.200 -0.116 0.000 2.077 87 E HA -0.086 4.217 4.350 -0.078 0.000 0.193 87 E C 2.107 178.608 176.600 -0.165 0.000 0.989 87 E CA 1.245 57.571 56.400 -0.124 0.000 0.800 87 E CB -0.148 29.486 29.700 -0.110 0.000 0.746 87 E HN 0.361 nan 8.360 nan 0.000 0.452 88 A N 0.437 123.154 122.820 -0.172 0.000 1.898 88 A HA -0.187 4.086 4.320 -0.078 0.000 0.216 88 A C 2.390 179.878 177.584 -0.160 0.000 1.181 88 A CA 1.137 53.064 52.037 -0.184 0.000 0.620 88 A CB -0.845 18.062 19.000 -0.156 0.000 0.819 88 A HN 0.389 nan 8.150 nan 0.000 0.442 89 C N -0.288 118.929 119.300 -0.139 0.000 2.401 89 C HA -0.097 4.317 4.460 -0.078 0.000 0.276 89 C C 2.610 177.531 174.990 -0.114 0.000 1.233 89 C CA 1.385 60.333 59.018 -0.117 0.000 1.753 89 C CB -0.789 26.881 27.740 -0.116 0.000 2.029 89 C HN 0.470 nan 8.230 nan 0.000 0.478 90 K N 0.788 121.121 120.400 -0.111 0.000 2.283 90 K HA 0.085 4.358 4.320 -0.078 0.000 0.202 90 K C 1.544 178.098 176.600 -0.077 0.000 1.048 90 K CA 0.834 57.070 56.287 -0.084 0.000 0.948 90 K CB -0.591 31.869 32.500 -0.067 0.000 0.742 90 K HN 0.529 nan 8.250 nan 0.000 0.458 91 L N 0.964 122.096 121.223 -0.151 0.000 2.610 91 L HA -0.023 4.270 4.340 -0.078 0.000 0.232 91 L C 0.300 177.076 176.870 -0.156 0.000 1.149 91 L CA 0.339 55.058 54.840 -0.201 0.000 0.872 91 L CB -0.346 41.475 42.059 -0.397 0.000 0.992 91 L HN -0.077 nan 8.230 nan 0.000 0.447 92 T N 1.304 115.777 114.554 -0.135 0.000 2.817 92 T HA 0.225 4.528 4.350 -0.078 0.000 0.293 92 T C -2.312 172.249 174.700 -0.231 0.000 0.964 92 T CA -1.202 60.810 62.100 -0.146 0.000 1.085 92 T CB 1.099 69.897 68.868 -0.117 0.000 0.921 92 T HN -0.158 nan 8.240 nan 0.000 0.502 93 P HA 0.111 nan 4.420 nan 0.000 0.264 93 P C -1.785 175.207 177.300 -0.512 0.000 1.193 93 P CA -1.322 61.515 63.100 -0.439 0.000 0.763 93 P CB 0.158 31.744 31.700 -0.189 0.000 0.810 94 P HA -0.171 nan 4.420 nan 0.000 0.218 94 P C 0.357 177.297 177.300 -0.599 0.000 1.146 94 P CA 1.778 64.470 63.100 -0.680 0.000 0.813 94 P CB -0.287 30.904 31.700 -0.850 0.000 0.778 95 H N -2.034 116.913 119.070 -0.206 0.000 2.507 95 H HA 0.275 4.783 4.556 -0.079 0.000 0.294 95 H C 0.651 175.903 175.328 -0.126 0.000 1.064 95 H CA -0.402 55.566 56.048 -0.134 0.000 1.138 95 H CB -0.061 29.640 29.762 -0.101 0.000 1.515 95 H HN 0.001 nan 8.280 nan 0.000 0.547 96 S N 1.331 116.980 115.700 -0.083 0.000 2.572 96 S HA 0.374 4.797 4.470 -0.078 0.000 0.279 96 S C 0.787 175.344 174.600 -0.071 0.000 1.341 96 S CA -0.606 57.538 58.200 -0.093 0.000 1.043 96 S CB 0.284 63.421 63.200 -0.105 0.000 0.887 96 S HN 0.513 nan 8.310 nan 0.000 0.516 97 A N 4.493 127.253 122.820 -0.100 0.000 2.580 97 A HA 0.181 4.455 4.320 -0.078 0.000 0.244 97 A C 0.630 178.199 177.584 -0.025 0.000 1.045 97 A CA 0.166 52.169 52.037 -0.057 0.000 0.761 97 A CB -0.377 18.582 19.000 -0.067 0.000 0.962 97 A HN 0.903 nan 8.150 nan 0.000 0.512 98 K N 2.387 122.766 120.400 -0.034 0.000 2.276 98 K HA 0.334 4.607 4.320 -0.078 0.000 0.259 98 K C 0.377 176.898 176.600 -0.132 0.000 1.001 98 K CA 0.134 56.371 56.287 -0.083 0.000 0.927 98 K CB 0.451 32.901 32.500 -0.083 0.000 0.969 98 K HN 0.471 nan 8.250 nan 0.000 0.490 99 S N 0.188 115.703 115.700 -0.307 0.000 2.592 99 S HA 0.222 4.645 4.470 -0.078 0.000 0.271 99 S C 1.243 175.632 174.600 -0.352 0.000 1.326 99 S CA 0.064 58.045 58.200 -0.365 0.000 1.024 99 S CB 0.839 63.526 63.200 -0.856 0.000 0.921 99 S HN 0.718 nan 8.310 nan 0.000 0.527 100 K N 2.745 122.903 120.400 -0.403 0.000 2.504 100 K HA 0.138 4.411 4.320 -0.078 0.000 0.195 100 K C 0.575 176.735 176.600 -0.733 0.000 1.036 100 K CA 1.109 57.047 56.287 -0.581 0.000 0.984 100 K CB -0.742 31.316 32.500 -0.737 0.000 0.788 100 K HN 0.738 nan 8.250 nan 0.000 0.488 101 F N 0.139 119.910 119.950 -0.298 0.000 2.750 101 F HA 0.403 4.883 4.527 -0.079 0.000 0.297 101 F C 1.497 177.170 175.800 -0.211 0.000 1.138 101 F CA -0.333 57.484 58.000 -0.304 0.000 1.346 101 F CB 0.411 39.064 39.000 -0.579 0.000 0.965 101 F HN 0.263 nan 8.300 nan 0.000 0.514 102 G N 0.380 109.116 108.800 -0.107 0.000 2.132 102 G HA2 -0.276 3.637 3.960 -0.078 0.000 0.228 102 G HA3 -0.276 3.637 3.960 -0.078 0.000 0.228 102 G C -0.331 174.634 174.900 0.108 0.000 1.000 102 G CA 0.163 45.266 45.100 0.006 0.000 0.693 102 G HN 0.547 nan 8.290 nan 0.000 0.515 103 Y N -2.708 117.590 120.300 -0.004 0.000 2.670 103 Y HA 0.801 5.304 4.550 -0.079 0.000 0.334 103 Y C 0.383 176.287 175.900 0.005 0.000 1.185 103 Y CA -1.045 57.057 58.100 0.003 0.000 1.053 103 Y CB 0.610 39.079 38.460 0.014 0.000 1.298 103 Y HN 0.711 nan 8.280 nan 0.000 0.459 104 G N -0.402 108.493 108.800 0.158 0.000 3.140 104 G HA2 0.538 4.451 3.960 -0.078 0.000 0.271 104 G HA3 0.538 4.451 3.960 -0.078 0.000 0.271 104 G C 0.096 175.063 174.900 0.112 0.000 1.370 104 G CA -0.757 44.373 45.100 0.051 0.000 1.014 104 G HN 1.182 nan 8.290 nan 0.000 0.541 105 A N -0.480 122.352 122.820 0.020 0.000 1.972 105 A HA 0.022 4.296 4.320 -0.078 0.000 0.219 105 A C 2.135 179.684 177.584 -0.058 0.000 1.169 105 A CA 1.696 53.718 52.037 -0.025 0.000 0.635 105 A CB -0.310 18.634 19.000 -0.093 0.000 0.810 105 A HN 0.491 nan 8.150 nan 0.000 0.446 106 K N -0.314 120.052 120.400 -0.056 0.000 2.155 106 K HA -0.088 4.185 4.320 -0.078 0.000 0.203 106 K C 1.153 177.733 176.600 -0.034 0.000 1.052 106 K CA 1.149 57.392 56.287 -0.073 0.000 0.948 106 K CB -0.218 32.239 32.500 -0.072 0.000 0.728 106 K HN 0.450 nan 8.250 nan 0.000 0.448 107 D N 0.901 121.312 120.400 0.017 0.000 2.117 107 D HA -0.121 4.472 4.640 -0.078 0.000 0.197 107 D C 2.048 178.342 176.300 -0.010 0.000 0.987 107 D CA 0.865 54.882 54.000 0.028 0.000 0.829 107 D CB -0.164 40.701 40.800 0.109 0.000 0.961 107 D HN -0.086 nan 8.370 nan 0.000 0.460 108 V N 1.307 121.235 119.914 0.022 0.000 2.307 108 V HA -0.209 3.864 4.120 -0.078 0.000 0.245 108 V C 2.484 178.537 176.094 -0.068 0.000 1.045 108 V CA 1.525 63.809 62.300 -0.026 0.000 1.024 108 V CB -0.330 31.514 31.823 0.035 0.000 0.651 108 V HN 0.125 nan 8.190 nan 0.000 0.449 109 R N 0.375 120.829 120.500 -0.077 0.000 2.120 109 R HA -0.111 4.182 4.340 -0.078 0.000 0.234 109 R C 1.777 178.030 176.300 -0.078 0.000 1.123 109 R CA 1.371 57.414 56.100 -0.095 0.000 0.975 109 R CB -0.376 29.845 30.300 -0.132 0.000 0.866 109 R HN 0.482 nan 8.270 nan 0.000 0.446 110 N N 0.843 119.503 118.700 -0.067 0.000 2.461 110 N HA 0.054 4.747 4.740 -0.078 0.000 0.188 110 N C 0.158 175.633 175.510 -0.058 0.000 1.134 110 N CA 0.335 53.352 53.050 -0.056 0.000 0.878 110 N CB 0.154 38.615 38.487 -0.044 0.000 0.972 110 N HN 0.149 nan 8.380 nan 0.000 0.456 111 L N 0.380 121.559 121.223 -0.074 0.000 3.634 111 L HA -0.218 4.075 4.340 -0.078 0.000 0.423 111 L C 0.136 176.958 176.870 -0.080 0.000 1.253 111 L CA -0.044 54.744 54.840 -0.086 0.000 0.885 111 L CB -2.808 39.207 42.059 -0.073 0.000 1.789 111 L HN 0.139 nan 8.230 nan 0.000 0.904 112 S N -0.529 115.122 115.700 -0.082 0.000 2.560 112 S HA 0.275 4.698 4.470 -0.078 0.000 0.284 112 S C 1.485 176.028 174.600 -0.096 0.000 1.327 112 S CA -0.002 58.156 58.200 -0.072 0.000 1.055 112 S CB 1.752 64.919 63.200 -0.055 0.000 0.868 112 S HN 0.545 nan 8.310 nan 0.000 0.506 113 S N 3.138 118.801 115.700 -0.062 0.000 2.423 113 S HA -0.129 4.294 4.470 -0.078 0.000 0.231 113 S C 1.670 176.231 174.600 -0.065 0.000 1.014 113 S CA 0.882 59.052 58.200 -0.051 0.000 0.965 113 S CB -0.490 62.697 63.200 -0.021 0.000 0.785 113 S HN 0.856 nan 8.310 nan 0.000 0.495 114 K N 1.661 122.019 120.400 -0.069 0.000 2.026 114 K HA -0.008 4.266 4.320 -0.078 0.000 0.208 114 K C 2.377 178.835 176.600 -0.237 0.000 1.048 114 K CA 1.166 57.411 56.287 -0.069 0.000 0.929 114 K CB -0.681 31.817 32.500 -0.002 0.000 0.713 114 K HN 0.424 nan 8.250 nan 0.000 0.439 115 A N 0.793 123.354 122.820 -0.433 0.000 1.865 115 A HA -0.139 4.134 4.320 -0.078 0.000 0.217 115 A C 2.277 179.525 177.584 -0.560 0.000 1.191 115 A CA 1.892 53.360 52.037 -0.948 0.000 0.623 115 A CB -0.832 17.773 19.000 -0.659 0.000 0.826 115 A HN 0.187 nan 8.150 nan 0.000 0.444 116 V N 1.011 120.730 119.914 -0.325 0.000 2.295 116 V HA -0.265 3.808 4.120 -0.078 0.000 0.246 116 V C 2.330 178.298 176.094 -0.211 0.000 1.049 116 V CA 2.122 64.249 62.300 -0.288 0.000 1.024 116 V CB -1.022 30.686 31.823 -0.190 0.000 0.648 116 V HN 0.553 nan 8.190 nan 0.000 0.447 117 N N -0.591 118.074 118.700 -0.058 0.000 2.104 117 N HA -0.205 4.488 4.740 -0.078 0.000 0.190 117 N C 1.878 177.419 175.510 0.050 0.000 1.024 117 N CA 1.665 54.751 53.050 0.061 0.000 0.853 117 N CB -0.553 37.967 38.487 0.056 0.000 1.008 117 N HN 0.649 nan 8.380 nan 0.000 0.424 118 H N 0.708 119.717 119.070 -0.103 0.000 2.357 118 H HA 0.035 4.544 4.556 -0.078 0.000 0.301 118 H C 2.095 177.400 175.328 -0.038 0.000 1.082 118 H CA 0.985 57.001 56.048 -0.053 0.000 1.342 118 H CB 0.100 29.883 29.762 0.035 0.000 1.389 118 H HN 0.135 nan 8.280 nan 0.000 0.511 119 I N 0.089 120.542 120.570 -0.195 0.000 2.226 119 I HA -0.289 3.834 4.170 -0.078 0.000 0.245 119 I C 2.290 178.324 176.117 -0.139 0.000 1.100 119 I CA 1.369 62.550 61.300 -0.199 0.000 1.374 119 I CB -0.448 37.418 38.000 -0.224 0.000 1.057 119 I HN 0.341 nan 8.210 nan 0.000 0.413 120 H N 0.032 119.064 119.070 -0.064 0.000 2.387 120 H HA -0.174 4.335 4.556 -0.078 0.000 0.299 120 H C 2.540 177.877 175.328 0.014 0.000 1.099 120 H CA 1.761 57.805 56.048 -0.007 0.000 1.315 120 H CB -0.001 29.747 29.762 -0.024 0.000 1.380 120 H HN 0.391 nan 8.280 nan 0.000 0.513 121 S N -0.001 115.720 115.700 0.036 0.000 2.406 121 S HA -0.096 4.327 4.470 -0.078 0.000 0.228 121 S C 2.228 176.773 174.600 -0.091 0.000 1.020 121 S CA 0.979 59.162 58.200 -0.027 0.000 0.965 121 S CB -0.528 62.641 63.200 -0.053 0.000 0.798 121 S HN 0.155 nan 8.310 nan 0.000 0.488 122 V N 0.817 120.620 119.914 -0.186 0.000 2.358 122 V HA -0.098 3.975 4.120 -0.078 0.000 0.246 122 V C 2.227 178.310 176.094 -0.019 0.000 1.047 122 V CA 1.702 63.906 62.300 -0.160 0.000 1.035 122 V CB -1.019 30.685 31.823 -0.199 0.000 0.658 122 V HN 0.710 nan 8.190 nan 0.000 0.452 123 W N 1.449 122.689 121.300 -0.100 0.000 2.378 123 W HA -0.212 4.401 4.660 -0.078 0.000 0.313 123 W C 2.537 179.033 176.519 -0.038 0.000 1.197 123 W CA 2.205 59.521 57.345 -0.049 0.000 1.304 123 W CB -0.169 29.284 29.460 -0.011 0.000 1.148 123 W HN 0.219 nan 8.180 nan 0.000 0.494 124 K N 0.645 121.106 120.400 0.102 0.000 2.074 124 K HA -0.297 3.976 4.320 -0.078 0.000 0.209 124 K C 1.745 178.280 176.600 -0.108 0.000 1.048 124 K CA 2.404 58.684 56.287 -0.013 0.000 0.926 124 K CB -0.655 31.871 32.500 0.044 0.000 0.713 124 K HN 0.044 nan 8.250 nan 0.000 0.444 125 D N 0.145 120.487 120.400 -0.097 0.000 2.144 125 D HA -0.152 4.441 4.640 -0.078 0.000 0.199 125 D C 1.948 178.152 176.300 -0.160 0.000 0.984 125 D CA 1.050 54.984 54.000 -0.111 0.000 0.834 125 D CB 0.043 40.785 40.800 -0.096 0.000 0.955 125 D HN 0.247 nan 8.370 nan 0.000 0.465 126 L N -0.045 121.038 121.223 -0.233 0.000 2.083 126 L HA -0.149 4.144 4.340 -0.078 0.000 0.209 126 L C 2.513 179.186 176.870 -0.329 0.000 1.083 126 L CA 0.663 55.320 54.840 -0.305 0.000 0.752 126 L CB -0.424 41.374 42.059 -0.435 0.000 0.899 126 L HN 0.221 nan 8.230 nan 0.000 0.433 127 L N -0.751 120.240 121.223 -0.387 0.000 2.131 127 L HA -0.171 4.122 4.340 -0.078 0.000 0.210 127 L C 2.492 179.265 176.870 -0.162 0.000 1.092 127 L CA 1.081 55.752 54.840 -0.283 0.000 0.759 127 L CB -0.428 41.477 42.059 -0.257 0.000 0.903 127 L HN 0.330 nan 8.230 nan 0.000 0.435 128 E N -1.034 119.084 120.200 -0.136 0.000 2.276 128 E HA 0.005 4.308 4.350 -0.078 0.000 0.193 128 E C 0.101 176.654 176.600 -0.079 0.000 0.983 128 E CA 0.313 56.660 56.400 -0.088 0.000 0.861 128 E CB 0.354 30.012 29.700 -0.069 0.000 0.817 128 E HN 0.250 nan 8.360 nan 0.000 0.485 129 D N 0.367 120.710 120.400 -0.094 0.000 2.593 129 D HA 0.090 4.683 4.640 -0.078 0.000 0.251 129 D C -0.123 176.126 176.300 -0.086 0.000 1.140 129 D CA -0.312 53.642 54.000 -0.076 0.000 0.855 129 D CB 1.444 42.204 40.800 -0.066 0.000 1.267 129 D HN -0.097 nan 8.370 nan 0.000 0.532 130 T N 0.626 115.138 114.554 -0.069 0.000 3.266 130 T HA 0.255 4.558 4.350 -0.078 0.000 0.278 130 T C 1.050 175.721 174.700 -0.049 0.000 1.010 130 T CA 0.290 62.349 62.100 -0.069 0.000 0.909 130 T CB -0.359 68.472 68.868 -0.062 0.000 1.122 130 T HN 0.206 nan 8.240 nan 0.000 0.536 131 V N -3.042 116.848 119.914 -0.040 0.000 3.251 131 V HA 0.387 4.460 4.120 -0.078 0.000 0.239 131 V C 0.645 176.730 176.094 -0.015 0.000 1.332 131 V CA 0.005 62.290 62.300 -0.024 0.000 1.224 131 V CB -0.286 31.526 31.823 -0.019 0.000 1.004 131 V HN 0.309 nan 8.190 nan 0.000 0.464 132 T N 4.784 119.326 114.554 -0.020 0.000 2.799 132 T HA 0.366 4.670 4.350 -0.078 0.000 0.296 132 T C -2.495 172.203 174.700 -0.003 0.000 0.947 132 T CA -0.365 61.731 62.100 -0.005 0.000 1.141 132 T CB 0.698 69.561 68.868 -0.008 0.000 0.891 132 T HN 0.376 nan 8.240 nan 0.000 0.533 133 P HA 0.136 nan 4.420 nan 0.000 0.265 133 P C -0.246 177.051 177.300 -0.005 0.000 1.187 133 P CA -0.075 63.036 63.100 0.019 0.000 0.766 133 P CB 0.358 32.114 31.700 0.093 0.000 0.820 134 I N 2.100 122.648 120.570 -0.036 0.000 2.396 134 I HA 0.159 4.283 4.170 -0.078 0.000 0.292 134 I C 0.903 177.003 176.117 -0.029 0.000 0.999 134 I CA -0.531 60.753 61.300 -0.026 0.000 1.310 134 I CB 0.819 38.792 38.000 -0.045 0.000 1.404 134 I HN 0.305 nan 8.210 nan 0.000 0.496 135 D N 4.118 124.519 120.400 0.001 0.000 2.443 135 D HA 0.162 4.755 4.640 -0.078 0.000 0.239 135 D C -0.385 175.883 176.300 -0.052 0.000 1.136 135 D CA 0.357 54.345 54.000 -0.019 0.000 0.879 135 D CB 0.783 41.589 40.800 0.011 0.000 1.195 135 D HN 0.611 nan 8.370 nan 0.000 0.443 136 T N -0.624 113.870 114.554 -0.101 0.000 2.906 136 T HA 0.598 4.901 4.350 -0.078 0.000 0.295 136 T C -0.309 174.247 174.700 -0.241 0.000 1.075 136 T CA -0.989 61.013 62.100 -0.164 0.000 1.005 136 T CB 1.517 70.305 68.868 -0.133 0.000 1.136 136 T HN 0.205 nan 8.240 nan 0.000 0.498 137 T N 2.173 116.440 114.554 -0.478 0.000 2.837 137 T HA 0.576 4.879 4.350 -0.078 0.000 0.285 137 T C -0.310 174.128 174.700 -0.437 0.000 0.984 137 T CA -0.593 61.193 62.100 -0.523 0.000 1.049 137 T CB 0.682 69.018 68.868 -0.888 0.000 0.947 137 T HN 0.717 nan 8.240 nan 0.000 0.472 138 I N 4.068 124.540 120.570 -0.165 0.000 2.404 138 I HA 0.524 4.648 4.170 -0.078 0.000 0.293 138 I C -0.956 175.185 176.117 0.040 0.000 0.992 138 I CA -0.800 60.490 61.300 -0.017 0.000 1.149 138 I CB 0.669 38.720 38.000 0.085 0.000 1.315 138 I HN 0.410 nan 8.210 nan 0.000 0.446 139 M N 6.390 126.068 119.600 0.130 0.000 2.572 139 M HA 0.498 4.931 4.480 -0.078 0.000 0.299 139 M C -0.494 175.876 176.300 0.116 0.000 1.205 139 M CA -0.638 54.746 55.300 0.141 0.000 0.876 139 M CB 1.812 34.553 32.600 0.235 0.000 1.728 139 M HN 0.610 nan 8.290 nan 0.000 0.458 140 A N 2.566 125.433 122.820 0.078 0.000 2.362 140 A HA 0.417 4.690 4.320 -0.078 0.000 0.276 140 A C 0.097 177.723 177.584 0.071 0.000 1.153 140 A CA -0.417 51.659 52.037 0.066 0.000 0.813 140 A CB 0.187 19.211 19.000 0.041 0.000 1.081 140 A HN 0.693 nan 8.150 nan 0.000 0.507 141 K N 2.280 122.724 120.400 0.075 0.000 2.326 141 K HA 0.072 4.345 4.320 -0.078 0.000 0.275 141 K C -0.583 176.032 176.600 0.024 0.000 1.018 141 K CA 0.053 56.369 56.287 0.049 0.000 0.962 141 K CB 0.597 33.130 32.500 0.055 0.000 0.953 141 K HN 0.758 nan 8.250 nan 0.000 0.475 142 N N 2.713 121.397 118.700 -0.026 0.000 2.500 142 N HA 0.091 4.785 4.740 -0.078 0.000 0.236 142 N C -1.004 174.385 175.510 -0.202 0.000 1.022 142 N CA -0.184 52.814 53.050 -0.088 0.000 0.935 142 N CB 0.851 39.281 38.487 -0.094 0.000 1.147 142 N HN 0.353 nan 8.380 nan 0.000 0.512 143 E N 1.017 121.082 120.200 -0.225 0.000 2.288 143 E HA 0.408 4.711 4.350 -0.078 0.000 0.268 143 E C -0.878 175.292 176.600 -0.718 0.000 0.885 143 E CA -0.926 55.206 56.400 -0.446 0.000 0.767 143 E CB 2.530 32.014 29.700 -0.360 0.000 1.220 143 E HN 0.105 nan 8.360 nan 0.000 0.427 144 V N 3.312 122.672 119.914 -0.923 0.000 2.481 144 V HA 0.469 4.542 4.120 -0.078 0.000 0.286 144 V C -0.737 174.735 176.094 -1.038 0.000 1.042 144 V CA -0.151 61.630 62.300 -0.864 0.000 0.928 144 V CB 0.219 31.669 31.823 -0.622 0.000 0.986 144 V HN 0.507 nan 8.190 nan 0.000 0.462 145 F N 1.967 121.565 119.950 -0.587 0.000 2.664 145 F HA 0.526 5.006 4.527 -0.078 0.000 0.317 145 F C 0.046 175.650 175.800 -0.328 0.000 1.108 145 F CA -0.731 57.006 58.000 -0.440 0.000 0.957 145 F CB 1.275 40.021 39.000 -0.424 0.000 1.365 145 F HN 0.499 nan 8.300 nan 0.000 0.475 146 C N 3.213 122.612 119.300 0.164 0.000 2.388 146 C HA 0.707 5.120 4.460 -0.078 0.000 0.362 146 C C 0.344 175.558 174.990 0.373 0.000 1.266 146 C CA -0.743 58.411 59.018 0.227 0.000 2.028 146 C CB -0.475 27.354 27.740 0.149 0.000 2.440 146 C HN 0.710 nan 8.230 nan 0.000 0.547 147 V N 4.146 124.318 119.914 0.431 0.000 2.953 147 V HA 0.428 4.502 4.120 -0.078 0.000 0.304 147 V C 0.204 176.392 176.094 0.156 0.000 1.138 147 V CA 0.942 63.409 62.300 0.279 0.000 1.266 147 V CB -0.873 31.036 31.823 0.143 0.000 0.923 147 V HN 1.287 nan 8.190 nan 0.000 0.505 154 R N 0.912 121.282 120.500 -0.217 0.000 2.589 154 R HA 0.508 4.801 4.340 -0.078 0.000 0.293 154 R C -0.478 175.734 176.300 -0.145 0.000 0.963 154 R CA -0.729 55.159 56.100 -0.353 0.000 0.905 154 R CB 1.928 31.851 30.300 -0.629 0.000 1.144 154 R HN -0.005 nan 8.270 nan 0.000 0.459 155 K N 3.235 123.612 120.400 -0.040 0.000 2.270 155 K HA 0.223 4.496 4.320 -0.078 0.000 0.276 155 K C -2.004 174.604 176.600 0.014 0.000 1.023 155 K CA -1.416 54.827 56.287 -0.072 0.000 0.955 155 K CB 0.552 32.879 32.500 -0.290 0.000 0.975 155 K HN 0.315 nan 8.250 nan 0.000 0.471 156 P HA 0.066 nan 4.420 nan 0.000 0.276 156 P C -0.899 176.444 177.300 0.072 0.000 1.244 156 P CA -0.526 62.593 63.100 0.032 0.000 0.801 156 P CB 0.727 32.429 31.700 0.003 0.000 1.006 157 A N 3.116 125.989 122.820 0.088 0.000 2.565 157 A HA 0.007 4.280 4.320 -0.078 0.000 0.237 157 A C 0.707 178.346 177.584 0.092 0.000 1.053 157 A CA 0.209 52.310 52.037 0.107 0.000 0.755 157 A CB -0.422 18.624 19.000 0.076 0.000 0.980 157 A HN 0.445 nan 8.150 nan 0.000 0.506 158 R N 0.722 121.295 120.500 0.122 0.000 2.615 158 R HA 0.456 4.749 4.340 -0.078 0.000 0.270 158 R C -0.679 175.685 176.300 0.107 0.000 1.081 158 R CA -0.331 55.840 56.100 0.119 0.000 1.154 158 R CB 0.463 30.851 30.300 0.146 0.000 1.063 158 R HN 0.676 nan 8.270 nan 0.000 0.519 159 L N 2.652 123.944 121.223 0.115 0.000 2.317 159 L HA 0.484 4.778 4.340 -0.078 0.000 0.281 159 L C -0.334 176.633 176.870 0.163 0.000 1.024 159 L CA -0.818 54.093 54.840 0.119 0.000 0.810 159 L CB 1.469 43.586 42.059 0.095 0.000 1.240 159 L HN 0.458 nan 8.230 nan 0.000 0.427 160 I N 3.241 123.922 120.570 0.186 0.000 2.433 160 I HA 0.531 4.654 4.170 -0.078 0.000 0.292 160 I C -0.918 175.379 176.117 0.300 0.000 1.001 160 I CA -0.335 61.111 61.300 0.245 0.000 1.119 160 I CB 1.841 39.986 38.000 0.241 0.000 1.289 160 I HN 0.212 nan 8.210 nan 0.000 0.438 161 V N 8.560 128.653 119.914 0.298 0.000 2.483 161 V HA 0.597 4.670 4.120 -0.078 0.000 0.297 161 V C -0.921 175.330 176.094 0.260 0.000 1.027 161 V CA -0.494 61.920 62.300 0.190 0.000 0.855 161 V CB 1.259 33.175 31.823 0.156 0.000 0.995 161 V HN 0.607 nan 8.190 nan 0.000 0.424 162 F N 4.841 124.837 119.950 0.075 0.000 2.619 162 F HA 0.950 5.431 4.527 -0.077 0.000 0.308 162 F C -3.122 172.715 175.800 0.062 0.000 1.097 162 F CA -2.488 55.555 58.000 0.073 0.000 0.953 162 F CB 1.757 40.795 39.000 0.064 0.000 1.287 162 F HN 0.313 nan 8.300 nan 0.000 0.446 163 P HA 0.225 nan 4.420 nan 0.000 0.284 163 P C -1.191 176.237 177.300 0.213 0.000 1.292 163 P CA -0.184 62.981 63.100 0.109 0.000 0.800 163 P CB 1.333 33.101 31.700 0.112 0.000 1.188 164 D N -0.895 119.607 120.400 0.171 0.000 2.382 164 D HA -0.017 4.576 4.640 -0.078 0.000 0.240 164 D C 1.404 177.835 176.300 0.219 0.000 1.146 164 D CA -0.367 53.756 54.000 0.206 0.000 0.897 164 D CB 0.295 41.256 40.800 0.268 0.000 1.197 164 D HN 0.099 nan 8.370 nan 0.000 0.432 165 L N 3.555 124.887 121.223 0.181 0.000 2.064 165 L HA -0.112 4.181 4.340 -0.078 0.000 0.216 165 L C 2.020 179.031 176.870 0.235 0.000 1.077 165 L CA 2.711 57.649 54.840 0.164 0.000 0.766 165 L CB -1.089 41.021 42.059 0.085 0.000 0.890 165 L HN 0.682 nan 8.230 nan 0.000 0.435 166 G N -1.712 107.290 108.800 0.338 0.000 2.408 166 G HA2 -0.159 3.755 3.960 -0.078 0.000 0.217 166 G HA3 -0.159 3.755 3.960 -0.078 0.000 0.217 166 G C 1.536 176.540 174.900 0.173 0.000 1.150 166 G CA 0.887 46.190 45.100 0.337 0.000 0.776 166 G HN 0.363 nan 8.290 nan 0.000 0.542 167 V N 0.805 120.821 119.914 0.169 0.000 2.343 167 V HA -0.180 3.893 4.120 -0.078 0.000 0.247 167 V C 2.937 179.112 176.094 0.135 0.000 1.051 167 V CA 1.942 64.315 62.300 0.123 0.000 1.036 167 V CB -0.457 31.430 31.823 0.106 0.000 0.654 167 V HN 0.336 nan 8.190 nan 0.000 0.451 168 R N -0.325 120.263 120.500 0.148 0.000 2.091 168 R HA -0.132 4.161 4.340 -0.078 0.000 0.238 168 R C 2.220 178.581 176.300 0.103 0.000 1.136 168 R CA 1.517 57.697 56.100 0.132 0.000 0.959 168 R CB -0.674 29.697 30.300 0.118 0.000 0.856 168 R HN 0.425 nan 8.270 nan 0.000 0.437 169 V N 0.497 120.467 119.914 0.092 0.000 2.343 169 V HA -0.300 3.773 4.120 -0.078 0.000 0.247 169 V C 2.494 178.624 176.094 0.060 0.000 1.051 169 V CA 1.579 63.906 62.300 0.044 0.000 1.036 169 V CB -0.481 31.357 31.823 0.025 0.000 0.654 169 V HN 0.458 nan 8.190 nan 0.000 0.451 170 C N -0.282 119.096 119.300 0.130 0.000 2.425 170 C HA -0.126 4.287 4.460 -0.078 0.000 0.277 170 C C 2.668 177.836 174.990 0.296 0.000 1.280 170 C CA 0.778 59.957 59.018 0.268 0.000 1.744 170 C CB -0.959 26.975 27.740 0.323 0.000 1.989 170 C HN 0.615 nan 8.230 nan 0.000 0.491 171 E N 0.842 121.167 120.200 0.208 0.000 2.058 171 E HA -0.247 4.056 4.350 -0.078 0.000 0.194 171 E C 2.152 178.872 176.600 0.199 0.000 0.997 171 E CA 1.348 57.880 56.400 0.220 0.000 0.801 171 E CB -0.137 29.697 29.700 0.223 0.000 0.746 171 E HN 0.632 nan 8.360 nan 0.000 0.450 172 K N 0.184 120.668 120.400 0.140 0.000 2.057 172 K HA -0.121 4.152 4.320 -0.078 0.000 0.207 172 K C 2.207 178.864 176.600 0.095 0.000 1.049 172 K CA 1.386 57.738 56.287 0.108 0.000 0.931 172 K CB -0.106 32.382 32.500 -0.021 0.000 0.714 172 K HN 0.125 nan 8.250 nan 0.000 0.440 173 M N 0.227 119.851 119.600 0.041 0.000 2.086 173 M HA -0.171 4.262 4.480 -0.078 0.000 0.261 173 M C 2.464 178.809 176.300 0.076 0.000 1.067 173 M CA 1.781 57.043 55.300 -0.064 0.000 1.116 173 M CB -0.379 31.984 32.600 -0.395 0.000 1.348 173 M HN 0.229 nan 8.290 nan 0.000 0.407 174 A N -0.477 122.514 122.820 0.285 0.000 1.968 174 A HA 0.003 4.277 4.320 -0.078 0.000 0.217 174 A C 1.863 179.553 177.584 0.176 0.000 1.169 174 A CA 1.288 53.533 52.037 0.347 0.000 0.638 174 A CB -0.238 18.995 19.000 0.388 0.000 0.812 174 A HN 0.510 nan 8.150 nan 0.000 0.446 175 L N -3.361 117.949 121.223 0.146 0.000 3.174 175 L HA 0.191 4.484 4.340 -0.078 0.000 0.283 175 L C 1.795 178.706 176.870 0.069 0.000 1.187 175 L CA -0.000 54.867 54.840 0.045 0.000 1.018 175 L CB 0.116 42.173 42.059 -0.003 0.000 1.433 175 L HN 0.433 nan 8.230 nan 0.000 0.593 176 Y N 1.453 121.768 120.300 0.025 0.000 2.128 176 Y HA -0.326 4.175 4.550 -0.080 0.000 0.284 176 Y C 2.235 178.166 175.900 0.051 0.000 1.154 176 Y CA 2.280 60.409 58.100 0.049 0.000 1.149 176 Y CB 0.083 38.562 38.460 0.032 0.000 0.976 176 Y HN 0.219 nan 8.280 nan 0.000 0.505 177 D N -0.585 119.855 120.400 0.068 0.000 2.097 177 D HA -0.179 4.414 4.640 -0.078 0.000 0.195 177 D C 2.302 178.540 176.300 -0.104 0.000 0.989 177 D CA 1.668 55.648 54.000 -0.033 0.000 0.827 177 D CB -0.370 40.460 40.800 0.051 0.000 0.966 177 D HN 0.249 nan 8.370 nan 0.000 0.456 178 V N 0.742 120.604 119.914 -0.086 0.000 2.231 178 V HA -0.282 3.791 4.120 -0.078 0.000 0.248 178 V C 2.740 178.718 176.094 -0.194 0.000 1.054 178 V CA 2.202 64.423 62.300 -0.131 0.000 1.015 178 V CB -0.951 30.766 31.823 -0.176 0.000 0.638 178 V HN 0.348 nan 8.190 nan 0.000 0.444 179 V N -2.669 117.107 119.914 -0.231 0.000 2.970 179 V HA -0.088 3.986 4.120 -0.078 0.000 0.260 179 V C 2.044 177.976 176.094 -0.271 0.000 1.100 179 V CA 2.065 64.216 62.300 -0.247 0.000 1.122 179 V CB -0.317 31.378 31.823 -0.214 0.000 0.721 179 V HN 0.452 nan 8.190 nan 0.000 0.483 180 S N 1.038 116.572 115.700 -0.276 0.000 2.446 180 S HA -0.033 4.390 4.470 -0.078 0.000 0.225 180 S C 1.931 176.429 174.600 -0.171 0.000 1.016 180 S CA 1.477 59.533 58.200 -0.240 0.000 0.943 180 S CB -0.013 62.983 63.200 -0.340 0.000 0.786 180 S HN 0.950 nan 8.310 nan 0.000 0.508 181 T N -0.816 113.635 114.554 -0.171 0.000 2.999 181 T HA 0.299 4.602 4.350 -0.078 0.000 0.247 181 T C 1.671 176.268 174.700 -0.171 0.000 1.012 181 T CA -0.170 61.849 62.100 -0.134 0.000 1.048 181 T CB -0.469 68.347 68.868 -0.086 0.000 1.020 181 T HN 0.221 nan 8.240 nan 0.000 0.478 182 L N 1.828 122.943 121.223 -0.181 0.000 2.056 182 L HA 0.131 4.424 4.340 -0.078 0.000 0.207 182 L C -0.872 175.833 176.870 -0.274 0.000 1.078 182 L CA 1.227 55.967 54.840 -0.167 0.000 0.749 182 L CB -0.766 41.240 42.059 -0.088 0.000 0.901 182 L HN 0.150 nan 8.230 nan 0.000 0.433 183 P HA -0.213 nan 4.420 nan 0.000 0.215 183 P C 1.331 178.204 177.300 -0.711 0.000 1.153 183 P CA 1.137 63.812 63.100 -0.708 0.000 0.853 183 P CB -0.132 30.776 31.700 -1.319 0.000 0.788 184 Q N 0.062 119.506 119.800 -0.593 0.000 2.167 184 Q HA -0.085 4.208 4.340 -0.078 0.000 0.202 184 Q C 1.901 177.781 176.000 -0.200 0.000 0.970 184 Q CA 1.353 56.987 55.803 -0.282 0.000 0.855 184 Q CB -0.698 27.976 28.738 -0.106 0.000 0.911 184 Q HN 0.087 nan 8.270 nan 0.000 0.438 185 V N -0.007 119.790 119.914 -0.194 0.000 2.379 185 V HA -0.178 3.895 4.120 -0.078 0.000 0.245 185 V C 2.472 178.479 176.094 -0.146 0.000 1.044 185 V CA 1.283 63.503 62.300 -0.133 0.000 1.036 185 V CB -0.320 31.440 31.823 -0.106 0.000 0.664 185 V HN 0.117 nan 8.190 nan 0.000 0.453 186 V N -0.584 119.207 119.914 -0.205 0.000 2.453 186 V HA -0.158 3.915 4.120 -0.078 0.000 0.247 186 V C 1.967 177.891 176.094 -0.282 0.000 1.048 186 V CA 2.026 64.196 62.300 -0.217 0.000 1.049 186 V CB -0.337 31.339 31.823 -0.246 0.000 0.672 186 V HN 0.487 nan 8.190 nan 0.000 0.457 187 M N -1.600 117.785 119.600 -0.358 0.000 2.331 187 M HA 0.367 4.801 4.480 -0.078 0.000 0.266 187 M C 1.486 177.692 176.300 -0.156 0.000 1.055 187 M CA 0.716 55.752 55.300 -0.441 0.000 1.048 187 M CB 0.667 32.883 32.600 -0.640 0.000 1.460 187 M HN 0.405 nan 8.290 nan 0.000 0.519 188 G N 2.153 110.879 108.800 -0.123 0.000 2.634 188 G HA2 -0.404 3.509 3.960 -0.078 0.000 0.309 188 G HA3 -0.404 3.509 3.960 -0.078 0.000 0.309 188 G C 0.860 175.714 174.900 -0.076 0.000 1.265 188 G CA 1.123 46.183 45.100 -0.065 0.000 0.998 188 G HN 0.537 nan 8.290 nan 0.000 0.551 189 S N -0.682 114.985 115.700 -0.054 0.000 2.507 189 S HA 0.101 4.524 4.470 -0.078 0.000 0.235 189 S C 2.183 176.620 174.600 -0.270 0.000 0.988 189 S CA 1.790 59.887 58.200 -0.171 0.000 0.944 189 S CB -0.057 63.082 63.200 -0.102 0.000 0.762 189 S HN 0.969 nan 8.310 nan 0.000 0.526 190 S N 0.466 116.149 115.700 -0.028 0.000 2.507 190 S HA 0.069 4.492 4.470 -0.078 0.000 0.235 190 S C 0.202 174.816 174.600 0.022 0.000 0.988 190 S CA 0.103 58.354 58.200 0.084 0.000 0.944 190 S CB -0.447 62.915 63.200 0.270 0.000 0.762 190 S HN 0.718 nan 8.310 nan 0.000 0.526 191 Y N 2.737 122.892 120.300 -0.241 0.000 2.486 191 Y HA 0.496 5.001 4.550 -0.076 0.000 0.348 191 Y C 1.229 176.881 175.900 -0.415 0.000 1.000 191 Y CA -1.530 56.394 58.100 -0.294 0.000 1.253 191 Y CB 0.057 38.344 38.460 -0.288 0.000 1.140 191 Y HN 0.036 nan 8.280 nan 0.000 0.526 192 G N 4.566 112.912 108.800 -0.758 0.000 2.422 192 G HA2 -0.281 3.632 3.960 -0.078 0.000 0.218 192 G HA3 -0.281 3.632 3.960 -0.078 0.000 0.218 192 G C 1.073 175.380 174.900 -0.988 0.000 1.146 192 G CA 0.432 45.076 45.100 -0.761 0.000 0.769 192 G HN 0.644 nan 8.290 nan 0.000 0.547 193 F N 1.447 120.636 119.950 -1.267 0.000 2.699 193 F HA 0.039 4.516 4.527 -0.083 0.000 0.298 193 F C 2.833 178.368 175.800 -0.442 0.000 1.154 193 F CA 0.857 58.252 58.000 -1.009 0.000 1.457 193 F CB -0.185 38.229 39.000 -0.977 0.000 1.106 193 F HN 0.384 nan 8.300 nan 0.000 0.585 194 Q N -0.671 118.847 119.800 -0.469 0.000 2.435 194 Q HA -0.107 4.187 4.340 -0.078 0.000 0.207 194 Q C -0.501 175.393 176.000 -0.177 0.000 0.956 194 Q CA 0.833 56.493 55.803 -0.239 0.000 0.917 194 Q CB -0.318 28.207 28.738 -0.355 0.000 0.997 194 Q HN 0.273 nan 8.270 nan 0.000 0.497 195 Y N 1.831 122.134 120.300 0.005 0.000 2.361 195 Y HA 0.301 4.799 4.550 -0.087 0.000 0.332 195 Y C 0.640 176.376 175.900 -0.272 0.000 1.101 195 Y CA -1.522 56.526 58.100 -0.087 0.000 1.137 195 Y CB 1.436 39.813 38.460 -0.139 0.000 1.207 195 Y HN 0.104 nan 8.280 nan 0.000 0.463 196 S N 2.516 117.972 115.700 -0.406 0.000 2.608 196 S HA 0.200 4.623 4.470 -0.078 0.000 0.261 196 S C -2.017 172.261 174.600 -0.537 0.000 1.314 196 S CA -0.988 56.555 58.200 -1.094 0.000 0.992 196 S CB 1.062 63.878 63.200 -0.640 0.000 0.935 196 S HN 0.431 nan 8.310 nan 0.000 0.564 197 P HA 0.036 nan 4.420 nan 0.000 0.217 197 P C 1.773 178.993 177.300 -0.134 0.000 1.150 197 P CA 1.547 64.506 63.100 -0.235 0.000 0.832 197 P CB -0.564 31.050 31.700 -0.144 0.000 0.787 198 G N 0.144 108.849 108.800 -0.158 0.000 2.476 198 G HA2 -0.308 3.605 3.960 -0.078 0.000 0.218 198 G HA3 -0.308 3.605 3.960 -0.078 0.000 0.218 198 G C 1.552 176.401 174.900 -0.084 0.000 1.164 198 G CA 0.789 45.847 45.100 -0.069 0.000 0.768 198 G HN 0.308 nan 8.290 nan 0.000 0.560 199 Q N -0.532 119.202 119.800 -0.110 0.000 2.170 199 Q HA -0.037 4.256 4.340 -0.078 0.000 0.203 199 Q C 2.603 178.429 176.000 -0.289 0.000 0.976 199 Q CA 1.028 56.763 55.803 -0.113 0.000 0.858 199 Q CB -0.147 28.614 28.738 0.039 0.000 0.907 199 Q HN 0.486 nan 8.270 nan 0.000 0.433 200 R N 0.439 120.801 120.500 -0.228 0.000 2.090 200 R HA -0.092 4.201 4.340 -0.078 0.000 0.228 200 R C 2.045 178.243 176.300 -0.170 0.000 1.110 200 R CA 0.880 56.819 56.100 -0.268 0.000 0.973 200 R CB -0.049 30.211 30.300 -0.066 0.000 0.869 200 R HN 0.102 nan 8.270 nan 0.000 0.440 201 V N 1.675 121.520 119.914 -0.116 0.000 2.332 201 V HA -0.247 3.826 4.120 -0.078 0.000 0.248 201 V C 2.383 178.393 176.094 -0.139 0.000 1.055 201 V CA 2.305 64.543 62.300 -0.103 0.000 1.038 201 V CB -0.517 31.288 31.823 -0.031 0.000 0.651 201 V HN 0.504 nan 8.190 nan 0.000 0.450 202 E N -0.743 119.387 120.200 -0.117 0.000 2.152 202 E HA -0.221 4.082 4.350 -0.078 0.000 0.192 202 E C 2.095 178.627 176.600 -0.115 0.000 0.983 202 E CA 1.152 57.491 56.400 -0.101 0.000 0.818 202 E CB -0.117 29.548 29.700 -0.058 0.000 0.758 202 E HN 0.586 nan 8.360 nan 0.000 0.467 203 F N 1.116 120.870 119.950 -0.327 0.000 2.234 203 F HA 0.007 4.485 4.527 -0.082 0.000 0.296 203 F C 1.776 177.447 175.800 -0.214 0.000 1.089 203 F CA 0.891 58.695 58.000 -0.328 0.000 1.343 203 F CB -0.135 38.486 39.000 -0.632 0.000 1.040 203 F HN -0.029 nan 8.300 nan 0.000 0.498 204 L N -0.547 120.479 121.223 -0.329 0.000 2.017 204 L HA -0.205 4.088 4.340 -0.078 0.000 0.208 204 L C 2.391 179.087 176.870 -0.290 0.000 1.073 204 L CA 1.161 55.796 54.840 -0.341 0.000 0.745 204 L CB -0.859 41.068 42.059 -0.220 0.000 0.894 204 L HN -0.006 nan 8.230 nan 0.000 0.432 205 V N -0.024 119.710 119.914 -0.300 0.000 2.295 205 V HA -0.276 3.797 4.120 -0.078 0.000 0.246 205 V C 2.157 178.136 176.094 -0.191 0.000 1.049 205 V CA 1.938 64.045 62.300 -0.323 0.000 1.024 205 V CB -0.717 30.798 31.823 -0.513 0.000 0.648 205 V HN 0.477 nan 8.190 nan 0.000 0.447 206 N N -0.046 118.532 118.700 -0.202 0.000 2.244 206 N HA -0.106 4.587 4.740 -0.078 0.000 0.183 206 N C 1.904 177.305 175.510 -0.181 0.000 1.016 206 N CA 1.694 54.654 53.050 -0.151 0.000 0.866 206 N CB -0.497 37.924 38.487 -0.110 0.000 0.980 206 N HN 0.478 nan 8.380 nan 0.000 0.430 207 T N 0.181 114.541 114.554 -0.324 0.000 2.777 207 T HA -0.125 4.178 4.350 -0.078 0.000 0.266 207 T C 1.505 176.116 174.700 -0.148 0.000 1.040 207 T CA 0.540 62.443 62.100 -0.328 0.000 1.141 207 T CB -0.198 68.311 68.868 -0.597 0.000 0.868 207 T HN 0.414 nan 8.240 nan 0.000 0.444 208 W N 2.411 123.541 121.300 -0.283 0.000 2.338 208 W HA -0.133 4.480 4.660 -0.078 0.000 0.304 208 W C 1.910 178.337 176.519 -0.154 0.000 1.212 208 W CA 1.280 58.502 57.345 -0.206 0.000 1.264 208 W CB -0.122 29.209 29.460 -0.215 0.000 1.142 208 W HN 0.280 nan 8.180 nan 0.000 0.512 209 K N 0.210 120.621 120.400 0.019 0.000 2.097 209 K HA -0.154 4.119 4.320 -0.078 0.000 0.205 209 K C 2.113 178.654 176.600 -0.099 0.000 1.050 209 K CA 1.779 58.041 56.287 -0.041 0.000 0.938 209 K CB -0.637 31.857 32.500 -0.010 0.000 0.718 209 K HN 0.052 nan 8.250 nan 0.000 0.442 210 S N 1.075 116.710 115.700 -0.108 0.000 2.493 210 S HA -0.087 4.336 4.470 -0.078 0.000 0.243 210 S C 0.501 175.025 174.600 -0.127 0.000 0.991 210 S CA 0.746 58.885 58.200 -0.102 0.000 0.957 210 S CB -0.154 62.987 63.200 -0.098 0.000 0.756 210 S HN 0.006 nan 8.310 nan 0.000 0.521 211 K N 1.749 122.033 120.400 -0.192 0.000 2.156 211 K HA 0.332 4.605 4.320 -0.078 0.000 0.271 211 K C 0.775 177.261 176.600 -0.190 0.000 0.995 211 K CA -0.513 55.646 56.287 -0.213 0.000 0.890 211 K CB 1.472 33.779 32.500 -0.323 0.000 1.073 211 K HN 0.181 nan 8.250 nan 0.000 0.454 212 K N 1.994 122.313 120.400 -0.135 0.000 2.009 212 K HA -0.126 4.147 4.320 -0.078 0.000 0.210 212 K C -0.122 176.405 176.600 -0.121 0.000 1.049 212 K CA 1.435 57.661 56.287 -0.103 0.000 0.929 212 K CB 0.217 32.673 32.500 -0.073 0.000 0.714 212 K HN 0.451 nan 8.250 nan 0.000 0.440 213 N N 1.601 120.217 118.700 -0.140 0.000 2.804 213 N HA 0.239 4.932 4.740 -0.078 0.000 0.251 213 N C -2.799 172.579 175.510 -0.219 0.000 1.250 213 N CA -1.256 51.712 53.050 -0.136 0.000 0.820 213 N CB 1.763 40.209 38.487 -0.068 0.000 1.156 213 N HN 0.172 nan 8.380 nan 0.000 0.512 214 P HA 0.079 nan 4.420 nan 0.000 0.268 214 P C -0.199 176.744 177.300 -0.595 0.000 1.204 214 P CA -0.115 62.482 63.100 -0.838 0.000 0.768 214 P CB 1.112 31.598 31.700 -2.024 0.000 0.842 215 M N 2.366 121.689 119.600 -0.461 0.000 2.446 215 M HA 0.662 5.095 4.480 -0.078 0.000 0.294 215 M C -1.012 175.211 176.300 -0.128 0.000 1.158 215 M CA -0.358 54.761 55.300 -0.302 0.000 0.899 215 M CB 2.560 35.053 32.600 -0.179 0.000 1.687 215 M HN 0.564 nan 8.290 nan 0.000 0.455 216 G N 3.406 112.246 108.800 0.067 0.000 2.660 216 G HA2 0.842 4.755 3.960 -0.078 0.000 0.294 216 G HA3 0.842 4.755 3.960 -0.078 0.000 0.294 216 G C -2.041 172.966 174.900 0.178 0.000 1.369 216 G CA -0.619 44.574 45.100 0.155 0.000 0.912 216 G HN 0.805 nan 8.290 nan 0.000 0.479 217 F N -0.472 119.442 119.950 -0.060 0.000 2.665 217 F HA 0.746 5.228 4.527 -0.076 0.000 0.308 217 F C -0.203 175.581 175.800 -0.026 0.000 1.112 217 F CA -1.440 56.522 58.000 -0.063 0.000 0.972 217 F CB 1.155 40.097 39.000 -0.096 0.000 1.295 217 F HN 0.632 nan 8.300 nan 0.000 0.440 218 S N 1.452 117.228 115.700 0.127 0.000 2.610 218 S HA 0.590 5.013 4.470 -0.078 0.000 0.273 218 S C -1.409 173.373 174.600 0.303 0.000 1.274 218 S CA -0.539 57.719 58.200 0.096 0.000 1.023 218 S CB 1.513 64.750 63.200 0.062 0.000 0.962 218 S HN 0.832 nan 8.310 nan 0.000 0.523 219 Y N 1.240 121.635 120.300 0.158 0.000 2.331 219 Y HA 0.447 4.950 4.550 -0.079 0.000 0.334 219 Y C -1.066 174.960 175.900 0.209 0.000 0.960 219 Y CA -0.831 57.432 58.100 0.272 0.000 1.130 219 Y CB 1.432 40.151 38.460 0.431 0.000 1.164 219 Y HN 0.863 nan 8.280 nan 0.000 0.458 220 D N 4.298 124.532 120.400 -0.277 0.000 2.392 220 D HA 0.263 4.856 4.640 -0.078 0.000 0.228 220 D C -0.904 175.283 176.300 -0.189 0.000 1.074 220 D CA -0.165 53.770 54.000 -0.110 0.000 0.838 220 D CB 1.193 41.952 40.800 -0.068 0.000 1.067 220 D HN 0.461 nan 8.370 nan 0.000 0.511 221 T N 3.760 118.396 114.554 0.138 0.000 2.869 221 T HA 0.193 4.497 4.350 -0.078 0.000 0.295 221 T C 0.469 175.279 174.700 0.183 0.000 0.987 221 T CA -0.547 61.704 62.100 0.252 0.000 1.109 221 T CB 0.835 70.043 68.868 0.567 0.000 0.932 221 T HN 0.266 nan 8.240 nan 0.000 0.518 222 R N 1.787 122.347 120.500 0.101 0.000 2.370 222 R HA 0.108 4.401 4.340 -0.078 0.000 0.309 222 R C -0.149 176.248 176.300 0.161 0.000 1.059 222 R CA -0.193 55.952 56.100 0.075 0.000 0.981 222 R CB -0.365 29.917 30.300 -0.029 0.000 0.972 222 R HN 0.973 nan 8.270 nan 0.000 0.437 223 C N 5.639 125.064 119.300 0.208 0.000 2.749 223 C HA -0.175 4.238 4.460 -0.078 0.000 0.241 223 C C 1.464 176.667 174.990 0.355 0.000 1.269 223 C CA 0.077 59.273 59.018 0.296 0.000 2.527 223 C CB -2.780 25.179 27.740 0.365 0.000 1.569 223 C HN 0.967 nan 8.230 nan 0.000 0.405 224 F N 1.867 121.941 119.950 0.208 0.000 2.095 224 F HA -0.136 4.346 4.527 -0.075 0.000 0.298 224 F C 1.930 177.850 175.800 0.199 0.000 1.104 224 F CA 2.314 60.437 58.000 0.205 0.000 1.232 224 F CB -0.052 39.057 39.000 0.181 0.000 0.987 224 F HN 0.478 nan 8.300 nan 0.000 0.475 225 D N -0.314 120.356 120.400 0.450 0.000 2.172 225 D HA -0.188 4.405 4.640 -0.078 0.000 0.196 225 D C 2.452 178.839 176.300 0.145 0.000 0.999 225 D CA 1.686 55.871 54.000 0.307 0.000 0.856 225 D CB -0.536 40.439 40.800 0.291 0.000 0.934 225 D HN 0.242 nan 8.370 nan 0.000 0.453 226 S N -0.739 115.064 115.700 0.171 0.000 2.428 226 S HA -0.101 4.322 4.470 -0.078 0.000 0.230 226 S C 2.010 176.558 174.600 -0.086 0.000 1.014 226 S CA 1.395 59.603 58.200 0.013 0.000 0.957 226 S CB -0.187 63.113 63.200 0.168 0.000 0.784 226 S HN 0.547 nan 8.310 nan 0.000 0.499 227 T N -0.637 113.955 114.554 0.063 0.000 3.067 227 T HA 0.128 4.431 4.350 -0.078 0.000 0.261 227 T C 0.606 175.225 174.700 -0.136 0.000 1.110 227 T CA 0.073 62.189 62.100 0.027 0.000 1.113 227 T CB -0.346 68.492 68.868 -0.049 0.000 0.917 227 T HN 0.023 nan 8.240 nan 0.000 0.499 228 V N 4.146 123.956 119.914 -0.175 0.000 2.446 228 V HA 0.294 4.367 4.120 -0.078 0.000 0.276 228 V C 1.169 177.211 176.094 -0.087 0.000 1.030 228 V CA -0.261 61.961 62.300 -0.131 0.000 1.033 228 V CB -0.008 31.794 31.823 -0.036 0.000 0.993 228 V HN 0.720 nan 8.190 nan 0.000 0.477 229 T N 0.994 115.506 114.554 -0.070 0.000 2.847 229 T HA 0.249 4.553 4.350 -0.078 0.000 0.279 229 T C 1.151 175.832 174.700 -0.031 0.000 0.984 229 T CA -0.091 61.974 62.100 -0.059 0.000 0.988 229 T CB 1.286 70.113 68.868 -0.067 0.000 1.040 229 T HN 0.753 nan 8.240 nan 0.000 0.528 230 E N 0.826 121.014 120.200 -0.021 0.000 2.130 230 E HA -0.328 3.975 4.350 -0.078 0.000 0.196 230 E C 1.872 178.473 176.600 0.002 0.000 0.998 230 E CA 1.837 58.238 56.400 0.002 0.000 0.806 230 E CB -0.318 29.392 29.700 0.016 0.000 0.738 230 E HN 0.795 nan 8.360 nan 0.000 0.459 231 N N 0.615 119.306 118.700 -0.015 0.000 2.104 231 N HA -0.197 4.497 4.740 -0.078 0.000 0.190 231 N C 1.451 176.967 175.510 0.010 0.000 1.024 231 N CA 2.085 55.128 53.050 -0.011 0.000 0.853 231 N CB -0.093 38.370 38.487 -0.041 0.000 1.008 231 N HN 0.186 nan 8.380 nan 0.000 0.424 232 D N 0.003 120.407 120.400 0.007 0.000 2.117 232 D HA -0.079 4.514 4.640 -0.078 0.000 0.198 232 D C 1.978 178.288 176.300 0.018 0.000 0.982 232 D CA 0.897 54.916 54.000 0.031 0.000 0.828 232 D CB -0.189 40.628 40.800 0.028 0.000 0.967 232 D HN 0.447 nan 8.370 nan 0.000 0.464 233 I N 0.790 121.372 120.570 0.021 0.000 2.315 233 I HA -0.185 3.938 4.170 -0.078 0.000 0.248 233 I C 2.433 178.558 176.117 0.013 0.000 1.117 233 I CA 0.882 62.200 61.300 0.031 0.000 1.404 233 I CB -0.059 37.982 38.000 0.069 0.000 1.071 233 I HN -0.125 nan 8.210 nan 0.000 0.419 234 R N -0.061 120.447 120.500 0.014 0.000 2.115 234 R HA -0.058 4.236 4.340 -0.078 0.000 0.226 234 R C 2.273 178.550 176.300 -0.039 0.000 1.100 234 R CA 0.875 56.977 56.100 0.002 0.000 0.980 234 R CB -0.305 30.001 30.300 0.011 0.000 0.875 234 R HN 0.217 nan 8.270 nan 0.000 0.445 235 V N 1.295 121.186 119.914 -0.038 0.000 2.453 235 V HA -0.186 3.887 4.120 -0.078 0.000 0.247 235 V C 1.902 177.901 176.094 -0.159 0.000 1.048 235 V CA 1.647 63.910 62.300 -0.061 0.000 1.049 235 V CB -0.275 31.549 31.823 0.001 0.000 0.672 235 V HN 0.312 nan 8.190 nan 0.000 0.457 236 E N -0.125 119.956 120.200 -0.199 0.000 2.058 236 E HA -0.286 4.017 4.350 -0.078 0.000 0.194 236 E C 2.284 178.413 176.600 -0.785 0.000 0.997 236 E CA 1.545 57.674 56.400 -0.452 0.000 0.801 236 E CB -0.174 29.306 29.700 -0.366 0.000 0.746 236 E HN 0.632 nan 8.360 nan 0.000 0.450 237 E N 0.611 120.559 120.200 -0.420 0.000 2.118 237 E HA -0.222 4.081 4.350 -0.078 0.000 0.195 237 E C 2.114 178.620 176.600 -0.156 0.000 0.992 237 E CA 1.587 57.860 56.400 -0.212 0.000 0.804 237 E CB 0.009 29.729 29.700 0.034 0.000 0.741 237 E HN 0.234 nan 8.360 nan 0.000 0.458 238 S N 0.278 115.893 115.700 -0.141 0.000 2.399 238 S HA -0.149 4.274 4.470 -0.078 0.000 0.231 238 S C 2.050 176.591 174.600 -0.098 0.000 1.022 238 S CA 1.022 59.173 58.200 -0.082 0.000 0.983 238 S CB -0.548 62.614 63.200 -0.062 0.000 0.803 238 S HN 0.307 nan 8.310 nan 0.000 0.480 239 I N 0.379 120.836 120.570 -0.189 0.000 2.179 239 I HA -0.167 3.956 4.170 -0.078 0.000 0.242 239 I C 2.391 178.491 176.117 -0.029 0.000 1.088 239 I CA 1.479 62.689 61.300 -0.151 0.000 1.357 239 I CB -0.616 37.254 38.000 -0.217 0.000 1.051 239 I HN 0.216 nan 8.210 nan 0.000 0.409 240 Y N 0.940 121.230 120.300 -0.017 0.000 2.207 240 Y HA -0.245 4.258 4.550 -0.078 0.000 0.287 240 Y C 2.688 178.588 175.900 0.001 0.000 1.156 240 Y CA 0.761 58.856 58.100 -0.009 0.000 1.182 240 Y CB -1.110 37.359 38.460 0.014 0.000 0.979 240 Y HN 0.249 nan 8.280 nan 0.000 0.521 241 Q N -1.049 118.835 119.800 0.139 0.000 2.291 241 Q HA -0.120 4.173 4.340 -0.078 0.000 0.205 241 Q C 2.410 178.439 176.000 0.050 0.000 0.970 241 Q CA 1.048 56.902 55.803 0.086 0.000 0.876 241 Q CB -0.887 27.886 28.738 0.057 0.000 0.935 241 Q HN 0.531 nan 8.270 nan 0.000 0.455 242 C N 0.357 119.677 119.300 0.033 0.000 2.410 242 C HA -0.099 4.314 4.460 -0.078 0.000 0.281 242 C C 1.705 176.709 174.990 0.022 0.000 1.318 242 C CA -0.629 58.399 59.018 0.017 0.000 1.776 242 C CB -0.938 26.802 27.740 -0.001 0.000 1.942 242 C HN 0.402 nan 8.230 nan 0.000 0.508 243 C N 1.644 120.967 119.300 0.039 0.000 2.745 243 C HA 0.143 4.556 4.460 -0.078 0.000 0.387 243 C C 0.565 175.572 174.990 0.028 0.000 1.312 243 C CA -0.147 58.889 59.018 0.030 0.000 2.204 243 C CB -0.251 27.512 27.740 0.039 0.000 2.686 243 C HN 0.507 nan 8.230 nan 0.000 0.705 244 D N 1.369 121.781 120.400 0.021 0.000 2.339 244 D HA 0.518 5.112 4.640 -0.078 0.000 0.241 244 D C -0.757 175.560 176.300 0.028 0.000 1.183 244 D CA 0.309 54.322 54.000 0.021 0.000 0.859 244 D CB 0.001 40.810 40.800 0.014 0.000 1.067 244 D HN 0.394 nan 8.370 nan 0.000 0.484 245 L N 2.205 123.450 121.223 0.036 0.000 2.409 245 L HA 0.618 4.911 4.340 -0.078 0.000 0.262 245 L C 0.186 177.085 176.870 0.048 0.000 0.992 245 L CA -1.398 53.470 54.840 0.047 0.000 0.817 245 L CB 1.970 44.065 42.059 0.059 0.000 1.350 245 L HN 0.388 nan 8.230 nan 0.000 0.411 246 A N 2.705 125.560 122.820 0.057 0.000 2.531 246 A HA 0.262 4.535 4.320 -0.078 0.000 0.236 246 A C -1.759 175.864 177.584 0.065 0.000 1.062 246 A CA -0.638 51.436 52.037 0.061 0.000 0.760 246 A CB -0.245 18.799 19.000 0.075 0.000 0.995 246 A HN 0.638 nan 8.150 nan 0.000 0.501 247 P HA -0.211 nan 4.420 nan 0.000 0.216 247 P C 1.327 178.661 177.300 0.056 0.000 1.150 247 P CA 1.730 64.857 63.100 0.046 0.000 0.843 247 P CB 0.171 31.891 31.700 0.034 0.000 0.787 248 E N -0.485 119.768 120.200 0.088 0.000 2.110 248 E HA -0.181 4.122 4.350 -0.078 0.000 0.193 248 E C 1.872 178.566 176.600 0.156 0.000 0.988 248 E CA 1.143 57.619 56.400 0.126 0.000 0.804 248 E CB -0.413 29.418 29.700 0.219 0.000 0.745 248 E HN 0.099 nan 8.360 nan 0.000 0.458 249 A N 1.319 124.247 122.820 0.181 0.000 1.929 249 A HA -0.118 4.155 4.320 -0.078 0.000 0.216 249 A C 2.118 179.761 177.584 0.098 0.000 1.176 249 A CA 1.003 53.155 52.037 0.191 0.000 0.628 249 A CB -0.345 18.753 19.000 0.164 0.000 0.816 249 A HN 0.163 nan 8.150 nan 0.000 0.444 250 R N -0.824 119.718 120.500 0.070 0.000 2.091 250 R HA -0.217 4.076 4.340 -0.078 0.000 0.238 250 R C 2.439 178.749 176.300 0.017 0.000 1.136 250 R CA 1.834 57.964 56.100 0.050 0.000 0.959 250 R CB -0.305 30.019 30.300 0.039 0.000 0.856 250 R HN 0.674 nan 8.270 nan 0.000 0.437 251 Q N 0.641 120.432 119.800 -0.015 0.000 2.083 251 Q HA -0.019 4.274 4.340 -0.078 0.000 0.198 251 Q C 1.959 177.874 176.000 -0.141 0.000 0.969 251 Q CA 1.679 57.440 55.803 -0.070 0.000 0.838 251 Q CB -0.134 28.553 28.738 -0.085 0.000 0.900 251 Q HN 0.316 nan 8.270 nan 0.000 0.436 252 A N 0.264 122.956 122.820 -0.213 0.000 1.933 252 A HA -0.126 4.147 4.320 -0.078 0.000 0.218 252 A C 2.078 179.584 177.584 -0.130 0.000 1.175 252 A CA 1.429 53.267 52.037 -0.332 0.000 0.628 252 A CB -0.677 17.971 19.000 -0.587 0.000 0.814 252 A HN 0.496 nan 8.150 nan 0.000 0.444 253 I N -0.715 119.850 120.570 -0.009 0.000 2.353 253 I HA -0.221 3.902 4.170 -0.078 0.000 0.248 253 I C 2.500 178.663 176.117 0.077 0.000 1.119 253 I CA 1.662 63.014 61.300 0.086 0.000 1.417 253 I CB -0.200 37.887 38.000 0.145 0.000 1.078 253 I HN 0.391 nan 8.210 nan 0.000 0.421 254 K N 0.598 121.015 120.400 0.030 0.000 2.032 254 K HA -0.226 4.047 4.320 -0.078 0.000 0.209 254 K C 2.353 178.936 176.600 -0.028 0.000 1.048 254 K CA 1.956 58.253 56.287 0.017 0.000 0.927 254 K CB -0.149 32.348 32.500 -0.005 0.000 0.712 254 K HN 0.096 nan 8.250 nan 0.000 0.441 255 S N 0.526 116.177 115.700 -0.082 0.000 2.368 255 S HA -0.066 4.357 4.470 -0.078 0.000 0.225 255 S C 1.926 176.427 174.600 -0.164 0.000 1.030 255 S CA 1.061 59.188 58.200 -0.123 0.000 0.999 255 S CB -0.232 62.863 63.200 -0.175 0.000 0.844 255 S HN 0.356 nan 8.310 nan 0.000 0.459 256 L N 0.647 121.744 121.223 -0.209 0.000 2.131 256 L HA -0.085 4.208 4.340 -0.078 0.000 0.210 256 L C 2.719 179.276 176.870 -0.522 0.000 1.092 256 L CA 1.401 55.985 54.840 -0.426 0.000 0.759 256 L CB -0.944 40.830 42.059 -0.475 0.000 0.903 256 L HN 0.334 nan 8.230 nan 0.000 0.435 257 T N -0.911 113.565 114.554 -0.131 0.000 2.668 257 T HA -0.138 4.165 4.350 -0.078 0.000 0.262 257 T C 1.782 176.487 174.700 0.008 0.000 1.045 257 T CA 1.139 63.297 62.100 0.097 0.000 1.152 257 T CB -0.093 68.903 68.868 0.214 0.000 0.864 257 T HN 0.299 nan 8.240 nan 0.000 0.419 258 E N 1.304 121.493 120.200 -0.018 0.000 2.077 258 E HA -0.093 4.210 4.350 -0.078 0.000 0.193 258 E C 2.319 178.898 176.600 -0.035 0.000 0.989 258 E CA 1.097 57.488 56.400 -0.015 0.000 0.800 258 E CB -0.188 29.498 29.700 -0.024 0.000 0.746 258 E HN 0.479 nan 8.360 nan 0.000 0.452 259 R N -0.510 119.939 120.500 -0.085 0.000 2.223 259 R HA 0.101 4.395 4.340 -0.078 0.000 0.198 259 R C 1.856 178.089 176.300 -0.111 0.000 0.984 259 R CA 0.274 56.324 56.100 -0.084 0.000 1.018 259 R CB 0.242 30.484 30.300 -0.097 0.000 0.945 259 R HN 0.053 nan 8.270 nan 0.000 0.479 260 L N -2.143 118.971 121.223 -0.182 0.000 2.691 260 L HA 0.193 4.486 4.340 -0.078 0.000 0.185 260 L C 1.278 178.119 176.870 -0.047 0.000 1.081 260 L CA 0.808 55.540 54.840 -0.180 0.000 0.865 260 L CB -0.287 41.579 42.059 -0.322 0.000 1.370 260 L HN -0.141 nan 8.230 nan 0.000 0.488 261 Y N 0.496 120.811 120.300 0.025 0.000 2.181 261 Y HA -0.041 4.463 4.550 -0.077 0.000 0.288 261 Y C 2.576 178.485 175.900 0.015 0.000 1.146 261 Y CA 1.414 59.538 58.100 0.040 0.000 1.164 261 Y CB -0.851 37.657 38.460 0.080 0.000 0.982 261 Y HN 0.124 nan 8.280 nan 0.000 0.515 262 I N -1.050 119.613 120.570 0.154 0.000 2.546 262 I HA 0.007 4.130 4.170 -0.078 0.000 0.255 262 I C 1.126 177.256 176.117 0.023 0.000 1.163 262 I CA 1.126 62.474 61.300 0.080 0.000 1.457 262 I CB -0.384 37.654 38.000 0.064 0.000 1.092 262 I HN 0.299 nan 8.210 nan 0.000 0.434 263 G N -0.710 108.081 108.800 -0.015 0.000 2.320 263 G HA2 0.467 4.381 3.960 -0.078 0.000 0.297 263 G HA3 0.467 4.381 3.960 -0.078 0.000 0.297 263 G C -0.983 173.753 174.900 -0.273 0.000 1.344 263 G CA -0.158 44.865 45.100 -0.129 0.000 0.851 263 G HN 0.374 nan 8.290 nan 0.000 0.567 264 G N -0.848 107.490 108.800 -0.770 0.000 2.321 264 G HA2 0.718 4.631 3.960 -0.078 0.000 0.298 264 G HA3 0.718 4.631 3.960 -0.078 0.000 0.298 264 G C -3.472 170.748 174.900 -1.133 0.000 1.385 264 G CA 0.170 44.741 45.100 -0.882 0.000 0.856 264 G HN 0.811 nan 8.290 nan 0.000 0.584 265 P HA 0.517 nan 4.420 nan 0.000 0.276 265 P C -0.656 176.547 177.300 -0.161 0.000 1.244 265 P CA -0.302 62.653 63.100 -0.242 0.000 0.801 265 P CB 1.399 33.114 31.700 0.025 0.000 1.006 266 L N 1.550 122.737 121.223 -0.060 0.000 2.325 266 L HA 0.421 4.714 4.340 -0.078 0.000 0.281 266 L C 0.399 177.279 176.870 0.016 0.000 1.004 266 L CA -0.250 54.582 54.840 -0.014 0.000 0.823 266 L CB 1.713 43.817 42.059 0.076 0.000 1.236 266 L HN 0.263 nan 8.230 nan 0.000 0.415 267 T N 1.839 116.376 114.554 -0.029 0.000 2.797 267 T HA 0.294 4.598 4.350 -0.078 0.000 0.279 267 T C -0.045 174.634 174.700 -0.035 0.000 0.991 267 T CA -0.764 61.321 62.100 -0.025 0.000 0.979 267 T CB 1.225 70.063 68.868 -0.050 0.000 0.943 267 T HN 0.643 nan 8.240 nan 0.000 0.444 268 N N 1.164 119.862 118.700 -0.003 0.000 2.317 268 N HA 0.049 4.743 4.740 -0.078 0.000 0.245 268 N C 1.437 176.935 175.510 -0.020 0.000 1.294 268 N CA -0.130 52.917 53.050 -0.006 0.000 0.924 268 N CB 0.191 38.685 38.487 0.012 0.000 1.186 268 N HN 0.453 nan 8.380 nan 0.000 0.495 269 S N -0.991 114.706 115.700 -0.005 0.000 2.469 269 S HA -0.106 4.317 4.470 -0.078 0.000 0.238 269 S C 0.964 175.560 174.600 -0.007 0.000 0.998 269 S CA 0.715 58.916 58.200 0.001 0.000 0.957 269 S CB -0.420 62.795 63.200 0.024 0.000 0.764 269 S HN 0.651 nan 8.310 nan 0.000 0.514 270 K N 0.696 121.093 120.400 -0.006 0.000 2.417 270 K HA 0.294 4.567 4.320 -0.078 0.000 0.196 270 K C 1.232 177.823 176.600 -0.014 0.000 1.023 270 K CA 0.327 56.609 56.287 -0.008 0.000 1.122 270 K CB -0.141 32.358 32.500 -0.001 0.000 0.850 270 K HN 0.521 nan 8.250 nan 0.000 0.521 271 G N 1.624 110.411 108.800 -0.022 0.000 2.162 271 G HA2 -0.316 3.597 3.960 -0.078 0.000 0.260 271 G HA3 -0.316 3.597 3.960 -0.078 0.000 0.260 271 G C -0.215 174.681 174.900 -0.007 0.000 0.976 271 G CA 0.124 45.210 45.100 -0.023 0.000 0.655 271 G HN 0.391 nan 8.290 nan 0.000 0.533 272 Q N 0.071 119.873 119.800 0.003 0.000 2.230 272 Q HA 0.369 4.663 4.340 -0.078 0.000 0.248 272 Q C 0.328 176.347 176.000 0.031 0.000 0.915 272 Q CA -0.643 55.170 55.803 0.017 0.000 0.900 272 Q CB 0.983 29.734 28.738 0.022 0.000 1.229 272 Q HN 0.355 nan 8.270 nan 0.000 0.439 273 N N 1.368 120.094 118.700 0.043 0.000 2.431 273 N HA -0.007 4.686 4.740 -0.078 0.000 0.265 273 N C -0.262 175.306 175.510 0.097 0.000 1.184 273 N CA -0.314 52.775 53.050 0.064 0.000 0.943 273 N CB 0.540 39.066 38.487 0.065 0.000 1.080 273 N HN 0.626 nan 8.380 nan 0.000 0.477 274 C N 2.915 122.293 119.300 0.130 0.000 2.590 274 C HA 0.365 4.778 4.460 -0.078 0.000 0.272 274 C C 1.292 176.480 174.990 0.330 0.000 1.338 274 C CA 0.552 59.706 59.018 0.226 0.000 1.746 274 C CB -1.029 26.869 27.740 0.263 0.000 2.020 274 C HN 0.967 nan 8.230 nan 0.000 0.531 275 G N -1.469 107.455 108.800 0.206 0.000 2.347 275 G HA2 0.245 4.158 3.960 -0.078 0.000 0.224 275 G HA3 0.245 4.158 3.960 -0.078 0.000 0.224 275 G C -1.998 172.961 174.900 0.097 0.000 1.318 275 G CA -0.362 44.815 45.100 0.129 0.000 1.016 275 G HN 0.069 nan 8.290 nan 0.000 0.469 276 Y N 0.614 120.802 120.300 -0.187 0.000 2.479 276 Y HA 0.730 5.234 4.550 -0.078 0.000 0.338 276 Y C -0.067 175.701 175.900 -0.219 0.000 1.055 276 Y CA -0.796 57.214 58.100 -0.151 0.000 1.023 276 Y CB 1.946 40.328 38.460 -0.130 0.000 1.287 276 Y HN 0.733 nan 8.280 nan 0.000 0.447 277 R N 4.676 124.962 120.500 -0.356 0.000 2.368 277 R HA 0.538 4.832 4.340 -0.078 0.000 0.302 277 R C -0.644 175.482 176.300 -0.289 0.000 1.002 277 R CA -0.500 55.367 56.100 -0.388 0.000 0.929 277 R CB 0.834 30.957 30.300 -0.295 0.000 1.073 277 R HN 0.890 nan 8.270 nan 0.000 0.464 278 R N 3.528 123.835 120.500 -0.323 0.000 2.690 278 R HA 0.210 4.503 4.340 -0.078 0.000 0.419 278 R C -0.583 175.577 176.300 -0.234 0.000 1.090 278 R CA -0.322 55.675 56.100 -0.172 0.000 1.064 278 R CB 0.379 30.623 30.300 -0.094 0.000 1.391 278 R HN 0.789 nan 8.270 nan 0.000 0.586 279 C N -1.958 117.156 119.300 -0.310 0.000 3.321 279 C HA 0.612 5.025 4.460 -0.078 0.000 0.363 279 C C -0.244 174.683 174.990 -0.106 0.000 1.705 279 C CA -1.497 57.385 59.018 -0.226 0.000 1.298 279 C CB 1.165 28.706 27.740 -0.330 0.000 2.086 279 C HN 0.347 nan 8.230 nan 0.000 0.438 280 R N 1.221 121.712 120.500 -0.016 0.000 2.522 280 R HA 0.501 4.794 4.340 -0.078 0.000 0.284 280 R C 0.091 176.451 176.300 0.100 0.000 1.032 280 R CA 0.898 57.042 56.100 0.072 0.000 1.049 280 R CB -0.067 30.318 30.300 0.142 0.000 0.956 280 R HN 1.166 nan 8.270 nan 0.000 0.422 281 A N 3.441 126.332 122.820 0.119 0.000 2.363 281 A HA 0.222 4.495 4.320 -0.078 0.000 0.270 281 A C 1.065 178.753 177.584 0.173 0.000 1.121 281 A CA 0.117 52.246 52.037 0.153 0.000 0.800 281 A CB 0.504 19.597 19.000 0.155 0.000 1.052 281 A HN 1.031 nan 8.150 nan 0.000 0.493 282 S N 1.965 117.781 115.700 0.194 0.000 2.453 282 S HA 0.068 4.492 4.470 -0.078 0.000 0.231 282 S C 1.072 175.773 174.600 0.169 0.000 1.005 282 S CA 0.883 59.193 58.200 0.182 0.000 0.949 282 S CB -0.036 63.278 63.200 0.191 0.000 0.774 282 S HN 1.349 nan 8.310 nan 0.000 0.510 283 G N 1.897 110.820 108.800 0.206 0.000 4.644 283 G HA2 0.526 4.439 3.960 -0.078 0.000 0.307 283 G HA3 0.526 4.439 3.960 -0.078 0.000 0.307 283 G C -0.232 174.800 174.900 0.221 0.000 1.331 283 G CA -0.046 45.182 45.100 0.214 0.000 1.059 283 G HN 0.669 nan 8.290 nan 0.000 0.590 284 V N -2.225 117.800 119.914 0.185 0.000 3.046 284 V HA 0.595 4.668 4.120 -0.078 0.000 0.316 284 V C 1.353 177.527 176.094 0.133 0.000 1.104 284 V CA -0.940 61.485 62.300 0.209 0.000 1.006 284 V CB 1.797 33.813 31.823 0.322 0.000 1.058 284 V HN 0.082 nan 8.190 nan 0.000 0.440 285 L N 2.816 124.132 121.223 0.155 0.000 2.042 285 L HA -0.067 4.226 4.340 -0.078 0.000 0.210 285 L C 2.408 179.286 176.870 0.012 0.000 1.076 285 L CA 3.170 58.078 54.840 0.114 0.000 0.749 285 L CB -0.782 41.372 42.059 0.158 0.000 0.893 285 L HN 1.097 nan 8.230 nan 0.000 0.432 286 T N -5.707 108.774 114.554 -0.123 0.000 3.148 286 T HA -0.029 4.274 4.350 -0.078 0.000 0.253 286 T C 1.598 176.230 174.700 -0.113 0.000 1.134 286 T CA 0.818 62.789 62.100 -0.215 0.000 1.051 286 T CB -0.781 67.779 68.868 -0.513 0.000 0.959 286 T HN 0.300 nan 8.240 nan 0.000 0.525 287 T N 2.037 116.563 114.554 -0.047 0.000 2.684 287 T HA -0.168 4.135 4.350 -0.078 0.000 0.267 287 T C 2.218 176.932 174.700 0.023 0.000 1.036 287 T CA 1.776 63.886 62.100 0.016 0.000 1.148 287 T CB -0.633 68.271 68.868 0.061 0.000 0.863 287 T HN 0.562 nan 8.240 nan 0.000 0.436 288 S N -0.202 115.486 115.700 -0.020 0.000 2.345 288 S HA -0.147 4.276 4.470 -0.078 0.000 0.220 288 S C 2.454 177.067 174.600 0.022 0.000 1.031 288 S CA 1.429 59.608 58.200 -0.035 0.000 0.996 288 S CB -0.972 62.093 63.200 -0.226 0.000 0.882 288 S HN 0.671 nan 8.310 nan 0.000 0.445 289 C N 1.365 120.646 119.300 -0.031 0.000 2.429 289 C HA 0.123 4.536 4.460 -0.078 0.000 0.277 289 C C 2.826 177.859 174.990 0.072 0.000 1.262 289 C CA 1.054 60.072 59.018 -0.001 0.000 1.733 289 C CB -1.853 25.846 27.740 -0.069 0.000 2.010 289 C HN 0.719 nan 8.230 nan 0.000 0.483 290 G N 0.740 109.594 108.800 0.090 0.000 2.459 290 G HA2 -0.250 3.663 3.960 -0.078 0.000 0.217 290 G HA3 -0.250 3.663 3.960 -0.078 0.000 0.217 290 G C 1.495 176.478 174.900 0.137 0.000 1.183 290 G CA 1.223 46.389 45.100 0.110 0.000 0.776 290 G HN 0.592 nan 8.290 nan 0.000 0.552 291 N N 0.368 119.151 118.700 0.137 0.000 2.120 291 N HA -0.079 4.614 4.740 -0.078 0.000 0.188 291 N C 2.403 177.936 175.510 0.038 0.000 1.024 291 N CA 1.641 54.767 53.050 0.128 0.000 0.852 291 N CB -0.804 37.655 38.487 -0.048 0.000 1.003 291 N HN 0.276 nan 8.380 nan 0.000 0.424 292 T N 1.780 116.376 114.554 0.070 0.000 2.708 292 T HA -0.011 4.292 4.350 -0.078 0.000 0.266 292 T C 2.123 176.896 174.700 0.122 0.000 1.037 292 T CA 0.706 62.868 62.100 0.105 0.000 1.146 292 T CB -0.344 68.650 68.868 0.210 0.000 0.865 292 T HN 0.135 nan 8.240 nan 0.000 0.435 293 L N 0.594 121.868 121.223 0.084 0.000 2.042 293 L HA -0.137 4.157 4.340 -0.078 0.000 0.210 293 L C 2.896 179.864 176.870 0.163 0.000 1.076 293 L CA 1.260 56.141 54.840 0.069 0.000 0.749 293 L CB -0.977 41.080 42.059 -0.004 0.000 0.893 293 L HN 0.299 nan 8.230 nan 0.000 0.432 294 T N -1.569 113.107 114.554 0.202 0.000 2.851 294 T HA -0.180 4.123 4.350 -0.078 0.000 0.262 294 T C 1.992 176.909 174.700 0.361 0.000 1.043 294 T CA 1.267 63.525 62.100 0.263 0.000 1.140 294 T CB -0.304 68.757 68.868 0.322 0.000 0.872 294 T HN 0.453 nan 8.240 nan 0.000 0.446 295 C N 0.746 120.301 119.300 0.426 0.000 2.446 295 C HA -0.065 4.348 4.460 -0.078 0.000 0.277 295 C C 2.393 177.552 174.990 0.280 0.000 1.275 295 C CA 0.485 59.743 59.018 0.400 0.000 1.727 295 C CB -1.378 26.452 27.740 0.149 0.000 2.010 295 C HN 0.664 nan 8.230 nan 0.000 0.486 296 Y N 0.961 121.328 120.300 0.112 0.000 2.224 296 Y HA -0.081 4.423 4.550 -0.078 0.000 0.289 296 Y C 2.115 178.047 175.900 0.053 0.000 1.146 296 Y CA 1.979 60.124 58.100 0.075 0.000 1.182 296 Y CB -0.427 38.057 38.460 0.042 0.000 0.983 296 Y HN 0.358 nan 8.280 nan 0.000 0.524 297 L N 1.051 122.385 121.223 0.186 0.000 1.988 297 L HA -0.136 4.157 4.340 -0.078 0.000 0.207 297 L C 2.085 178.921 176.870 -0.056 0.000 1.071 297 L CA 1.970 56.813 54.840 0.004 0.000 0.744 297 L CB -0.974 41.059 42.059 -0.045 0.000 0.893 297 L HN 0.111 nan 8.230 nan 0.000 0.433 298 K N -0.082 120.349 120.400 0.052 0.000 2.063 298 K HA -0.129 4.144 4.320 -0.078 0.000 0.208 298 K C 2.083 178.735 176.600 0.087 0.000 1.048 298 K CA 1.550 57.887 56.287 0.084 0.000 0.928 298 K CB -0.540 32.076 32.500 0.194 0.000 0.713 298 K HN 0.508 nan 8.250 nan 0.000 0.442 299 A N 1.071 123.921 122.820 0.051 0.000 1.898 299 A HA -0.122 4.151 4.320 -0.078 0.000 0.216 299 A C 2.251 179.868 177.584 0.056 0.000 1.181 299 A CA 1.687 53.769 52.037 0.074 0.000 0.620 299 A CB -0.495 18.612 19.000 0.177 0.000 0.819 299 A HN 0.168 nan 8.150 nan 0.000 0.442 300 S N -0.128 115.488 115.700 -0.139 0.000 2.368 300 S HA -0.039 4.385 4.470 -0.078 0.000 0.225 300 S C 2.328 176.887 174.600 -0.069 0.000 1.030 300 S CA 1.189 59.268 58.200 -0.202 0.000 0.999 300 S CB -0.454 62.483 63.200 -0.437 0.000 0.844 300 S HN 0.783 nan 8.310 nan 0.000 0.459 301 A N 1.621 124.427 122.820 -0.024 0.000 1.877 301 A HA 0.075 4.349 4.320 -0.078 0.000 0.216 301 A C 2.365 180.015 177.584 0.109 0.000 1.186 301 A CA 1.772 53.861 52.037 0.086 0.000 0.620 301 A CB -1.150 17.934 19.000 0.140 0.000 0.822 301 A HN 0.519 nan 8.150 nan 0.000 0.443 302 A N -0.940 121.946 122.820 0.110 0.000 1.933 302 A HA -0.184 4.089 4.320 -0.078 0.000 0.218 302 A C 2.297 179.913 177.584 0.052 0.000 1.175 302 A CA 1.701 53.657 52.037 -0.136 0.000 0.628 302 A CB -1.343 17.180 19.000 -0.795 0.000 0.814 302 A HN 0.615 nan 8.150 nan 0.000 0.444 303 C N -0.785 118.660 119.300 0.242 0.000 2.413 303 C HA -0.136 4.277 4.460 -0.078 0.000 0.276 303 C C 2.883 177.890 174.990 0.030 0.000 1.248 303 C CA 1.200 60.364 59.018 0.245 0.000 1.742 303 C CB -1.361 26.470 27.740 0.151 0.000 2.017 303 C HN 0.616 nan 8.230 nan 0.000 0.481 304 R N 1.229 121.659 120.500 -0.116 0.000 2.073 304 R HA -0.120 4.173 4.340 -0.078 0.000 0.234 304 R C 2.456 178.488 176.300 -0.446 0.000 1.134 304 R CA 1.674 57.579 56.100 -0.324 0.000 0.952 304 R CB -0.697 29.302 30.300 -0.502 0.000 0.850 304 R HN 0.547 nan 8.270 nan 0.000 0.433 305 A N 1.489 124.041 122.820 -0.446 0.000 1.917 305 A HA -0.149 4.124 4.320 -0.078 0.000 0.219 305 A C 2.285 179.839 177.584 -0.050 0.000 1.182 305 A CA 1.914 53.841 52.037 -0.183 0.000 0.633 305 A CB -0.566 18.405 19.000 -0.048 0.000 0.819 305 A HN 0.429 nan 8.150 nan 0.000 0.448 306 A N -1.365 121.449 122.820 -0.011 0.000 2.208 306 A HA 0.235 4.508 4.320 -0.078 0.000 0.209 306 A C 0.928 178.528 177.584 0.026 0.000 1.161 306 A CA 0.794 52.856 52.037 0.042 0.000 0.782 306 A CB -0.346 18.739 19.000 0.142 0.000 0.816 306 A HN 0.517 nan 8.150 nan 0.000 0.477 307 K N -0.571 119.830 120.400 0.001 0.000 3.117 307 K HA -0.162 4.111 4.320 -0.078 0.000 0.269 307 K C -0.661 175.947 176.600 0.013 0.000 1.098 307 K CA 0.523 56.812 56.287 0.003 0.000 0.785 307 K CB -2.439 30.067 32.500 0.012 0.000 1.242 307 K HN 0.518 nan 8.250 nan 0.000 0.491 308 L N 1.382 122.621 121.223 0.026 0.000 2.455 308 L HA 0.061 4.355 4.340 -0.078 0.000 0.272 308 L C 1.086 177.962 176.870 0.010 0.000 1.174 308 L CA 0.362 55.219 54.840 0.029 0.000 0.869 308 L CB 0.425 42.521 42.059 0.062 0.000 1.130 308 L HN 0.219 nan 8.230 nan 0.000 0.474 309 Q N 2.466 122.266 119.800 0.000 0.000 2.296 309 Q HA 0.055 4.349 4.340 -0.078 0.000 0.257 309 Q C -0.351 175.636 176.000 -0.021 0.000 0.942 309 Q CA -0.316 55.481 55.803 -0.010 0.000 0.939 309 Q CB 0.808 29.538 28.738 -0.014 0.000 1.198 309 Q HN 0.532 nan 8.270 nan 0.000 0.429 310 D N 1.570 121.958 120.400 -0.019 0.000 2.705 310 D HA -0.170 4.423 4.640 -0.078 0.000 0.240 310 D C -1.061 175.218 176.300 -0.035 0.000 1.137 310 D CA 0.347 54.332 54.000 -0.026 0.000 0.677 310 D CB -1.090 39.687 40.800 -0.038 0.000 1.049 310 D HN 0.550 nan 8.370 nan 0.000 0.427 311 C N -0.731 118.554 119.300 -0.024 0.000 2.459 311 C HA 0.851 5.264 4.460 -0.078 0.000 0.374 311 C C 0.769 175.746 174.990 -0.022 0.000 1.241 311 C CA -0.676 58.320 59.018 -0.036 0.000 2.352 311 C CB 1.408 29.124 27.740 -0.039 0.000 2.490 311 C HN 0.450 nan 8.230 nan 0.000 0.583 312 T N 3.303 117.835 114.554 -0.036 0.000 2.848 312 T HA 0.582 4.886 4.350 -0.078 0.000 0.285 312 T C -0.383 174.324 174.700 0.011 0.000 0.995 312 T CA -0.225 61.886 62.100 0.019 0.000 0.970 312 T CB 1.079 69.933 68.868 -0.024 0.000 0.976 312 T HN 0.681 nan 8.240 nan 0.000 0.441 313 M N 2.876 122.533 119.600 0.094 0.000 2.664 313 M HA 0.675 5.108 4.480 -0.078 0.000 0.314 313 M C -1.421 174.988 176.300 0.182 0.000 1.200 313 M CA -1.177 54.161 55.300 0.064 0.000 0.916 313 M CB 2.198 34.824 32.600 0.043 0.000 1.717 313 M HN 0.346 nan 8.290 nan 0.000 0.470 314 L N 2.127 123.422 121.223 0.121 0.000 2.439 314 L HA 0.683 4.976 4.340 -0.078 0.000 0.270 314 L C -1.644 175.246 176.870 0.033 0.000 0.972 314 L CA -0.475 54.449 54.840 0.141 0.000 0.836 314 L CB 1.906 44.086 42.059 0.202 0.000 1.255 314 L HN 0.479 nan 8.230 nan 0.000 0.404 315 V N 4.239 124.149 119.914 -0.006 0.000 2.531 315 V HA 0.572 4.645 4.120 -0.078 0.000 0.301 315 V C -0.758 175.175 176.094 -0.269 0.000 1.034 315 V CA -0.610 61.665 62.300 -0.042 0.000 0.865 315 V CB 1.928 33.822 31.823 0.117 0.000 0.995 315 V HN 0.795 nan 8.190 nan 0.000 0.424 316 N N 3.685 122.170 118.700 -0.358 0.000 2.682 316 N HA 0.605 5.298 4.740 -0.078 0.000 0.252 316 N C 0.642 176.012 175.510 -0.233 0.000 1.081 316 N CA 0.519 53.118 53.050 -0.752 0.000 0.844 316 N CB 1.708 39.646 38.487 -0.916 0.000 1.167 316 N HN 1.052 nan 8.380 nan 0.000 0.523 317 G N 2.453 111.291 108.800 0.063 0.000 2.651 317 G HA2 -0.422 3.491 3.960 -0.078 0.000 0.315 317 G HA3 -0.422 3.491 3.960 -0.078 0.000 0.315 317 G C 0.618 175.359 174.900 -0.265 0.000 1.258 317 G CA 0.897 46.001 45.100 0.006 0.000 1.002 317 G HN 0.639 nan 8.290 nan 0.000 0.551 318 D N 1.222 121.373 120.400 -0.415 0.000 2.349 318 D HA 0.102 4.695 4.640 -0.078 0.000 0.224 318 D C 0.419 176.607 176.300 -0.187 0.000 1.029 318 D CA 0.970 54.575 54.000 -0.659 0.000 0.879 318 D CB -0.070 40.320 40.800 -0.684 0.000 0.906 318 D HN 0.411 nan 8.370 nan 0.000 0.528 319 D N 0.446 120.785 120.400 -0.102 0.000 2.233 319 D HA 0.345 4.938 4.640 -0.078 0.000 0.240 319 D C -1.121 175.171 176.300 -0.014 0.000 1.074 319 D CA -0.674 53.312 54.000 -0.024 0.000 0.838 319 D CB 1.351 42.132 40.800 -0.033 0.000 1.124 319 D HN 0.050 nan 8.370 nan 0.000 0.475 320 L N 5.094 126.353 121.223 0.060 0.000 2.410 320 L HA 0.539 4.832 4.340 -0.078 0.000 0.270 320 L C -1.680 175.198 176.870 0.014 0.000 0.983 320 L CA -0.671 54.211 54.840 0.069 0.000 0.822 320 L CB 1.835 44.008 42.059 0.191 0.000 1.285 320 L HN 0.171 nan 8.230 nan 0.000 0.409 321 V N 5.761 125.633 119.914 -0.070 0.000 2.876 321 V HA 0.830 4.903 4.120 -0.078 0.000 0.312 321 V C -1.521 174.386 176.094 -0.312 0.000 1.085 321 V CA -0.373 61.813 62.300 -0.189 0.000 0.945 321 V CB 2.482 34.234 31.823 -0.117 0.000 1.017 321 V HN 0.579 nan 8.190 nan 0.000 0.428 322 V N 7.114 126.646 119.914 -0.638 0.000 2.638 322 V HA 0.589 4.662 4.120 -0.078 0.000 0.306 322 V C -0.517 175.291 176.094 -0.477 0.000 1.052 322 V CA -0.411 61.501 62.300 -0.647 0.000 0.885 322 V CB 1.791 32.910 31.823 -1.173 0.000 0.999 322 V HN 0.770 nan 8.190 nan 0.000 0.424 323 I N 4.946 125.377 120.570 -0.232 0.000 2.465 323 I HA 0.725 4.848 4.170 -0.078 0.000 0.291 323 I C -0.072 175.964 176.117 -0.135 0.000 1.014 323 I CA -0.307 60.917 61.300 -0.126 0.000 1.093 323 I CB 1.712 39.684 38.000 -0.047 0.000 1.267 323 I HN 0.891 nan 8.210 nan 0.000 0.431 324 C N 2.124 121.345 119.300 -0.131 0.000 3.318 324 C HA 0.664 5.077 4.460 -0.078 0.000 0.329 324 C C -0.354 174.552 174.990 -0.139 0.000 1.449 324 C CA -0.906 58.049 59.018 -0.105 0.000 1.397 324 C CB 1.397 29.115 27.740 -0.038 0.000 1.810 324 C HN 0.727 nan 8.230 nan 0.000 0.449 325 E N 1.487 121.627 120.200 -0.100 0.000 2.180 325 E HA 0.411 4.714 4.350 -0.078 0.000 0.283 325 E C 0.261 176.828 176.600 -0.055 0.000 1.061 325 E CA 0.511 56.852 56.400 -0.098 0.000 0.861 325 E CB 0.805 30.461 29.700 -0.073 0.000 1.056 325 E HN 0.800 nan 8.360 nan 0.000 0.407 326 S N 3.208 118.880 115.700 -0.046 0.000 2.558 326 S HA 0.231 4.654 4.470 -0.078 0.000 0.288 326 S C 0.523 175.132 174.600 0.015 0.000 1.318 326 S CA 0.311 58.528 58.200 0.028 0.000 1.056 326 S CB 0.517 63.777 63.200 0.101 0.000 0.853 326 S HN 0.592 nan 8.310 nan 0.000 0.505 327 A N 3.628 126.465 122.820 0.028 0.000 2.500 327 A HA 0.640 4.913 4.320 -0.078 0.000 0.267 327 A C 0.935 178.524 177.584 0.009 0.000 1.290 327 A CA 0.274 52.317 52.037 0.010 0.000 0.928 327 A CB -0.934 18.071 19.000 0.008 0.000 1.066 327 A HN 1.931 nan 8.150 nan 0.000 0.516 328 G N -1.278 107.531 108.800 0.015 0.000 2.663 328 G HA2 0.043 3.956 3.960 -0.078 0.000 0.686 328 G HA3 0.043 3.956 3.960 -0.078 0.000 0.686 328 G C 0.634 175.540 174.900 0.009 0.000 1.246 328 G CA 0.191 45.283 45.100 -0.013 0.000 0.795 328 G HN 1.236 nan 8.290 nan 0.000 0.627 329 T N -1.903 112.625 114.554 -0.044 0.000 2.737 329 T HA -0.125 4.178 4.350 -0.078 0.000 0.265 329 T C 2.088 176.809 174.700 0.037 0.000 1.038 329 T CA 2.292 64.388 62.100 -0.008 0.000 1.144 329 T CB -0.216 68.584 68.868 -0.114 0.000 0.866 329 T HN 0.568 nan 8.240 nan 0.000 0.434 330 Q N 0.885 120.689 119.800 0.006 0.000 2.084 330 Q HA -0.097 4.196 4.340 -0.078 0.000 0.202 330 Q C 2.326 178.333 176.000 0.012 0.000 0.978 330 Q CA 1.891 57.699 55.803 0.008 0.000 0.844 330 Q CB -0.335 28.401 28.738 -0.002 0.000 0.898 330 Q HN 0.721 nan 8.270 nan 0.000 0.426 331 E N 0.818 121.025 120.200 0.012 0.000 2.072 331 E HA -0.137 4.166 4.350 -0.078 0.000 0.191 331 E C 1.710 178.319 176.600 0.015 0.000 0.985 331 E CA 1.061 57.467 56.400 0.011 0.000 0.801 331 E CB -0.155 29.550 29.700 0.008 0.000 0.750 331 E HN 0.268 nan 8.360 nan 0.000 0.452 332 D N 0.587 121.011 120.400 0.039 0.000 2.106 332 D HA -0.194 4.399 4.640 -0.078 0.000 0.191 332 D C 1.896 178.191 176.300 -0.008 0.000 0.997 332 D CA 1.792 55.816 54.000 0.040 0.000 0.834 332 D CB -0.494 40.392 40.800 0.143 0.000 0.956 332 D HN 0.225 nan 8.370 nan 0.000 0.448 333 A N 0.833 123.661 122.820 0.015 0.000 1.933 333 A HA -0.039 4.234 4.320 -0.078 0.000 0.218 333 A C 2.300 179.866 177.584 -0.029 0.000 1.175 333 A CA 2.291 54.320 52.037 -0.014 0.000 0.628 333 A CB -0.707 18.301 19.000 0.014 0.000 0.814 333 A HN 0.246 nan 8.150 nan 0.000 0.444 334 A N -0.669 122.142 122.820 -0.014 0.000 1.877 334 A HA -0.090 4.183 4.320 -0.078 0.000 0.216 334 A C 2.445 180.018 177.584 -0.018 0.000 1.186 334 A CA 2.054 54.084 52.037 -0.012 0.000 0.620 334 A CB -1.005 17.992 19.000 -0.004 0.000 0.822 334 A HN 0.434 nan 8.150 nan 0.000 0.443 335 S N -0.293 115.393 115.700 -0.024 0.000 2.374 335 S HA -0.135 4.288 4.470 -0.078 0.000 0.227 335 S C 1.810 176.383 174.600 -0.044 0.000 1.037 335 S CA 1.507 59.693 58.200 -0.023 0.000 1.024 335 S CB -0.431 62.751 63.200 -0.030 0.000 0.861 335 S HN 0.501 nan 8.310 nan 0.000 0.456 336 L N 0.704 121.848 121.223 -0.132 0.000 2.141 336 L HA -0.057 4.236 4.340 -0.078 0.000 0.209 336 L C 2.649 179.502 176.870 -0.029 0.000 1.094 336 L CA 1.043 55.751 54.840 -0.221 0.000 0.763 336 L CB -0.414 41.419 42.059 -0.377 0.000 0.908 336 L HN 0.273 nan 8.230 nan 0.000 0.437 337 R N -0.632 119.856 120.500 -0.019 0.000 2.096 337 R HA -0.116 4.177 4.340 -0.078 0.000 0.235 337 R C 2.173 178.487 176.300 0.025 0.000 1.127 337 R CA 1.141 57.249 56.100 0.013 0.000 0.968 337 R CB -0.405 29.894 30.300 -0.001 0.000 0.861 337 R HN 0.222 nan 8.270 nan 0.000 0.440 338 V N 0.768 120.696 119.914 0.023 0.000 2.379 338 V HA -0.216 3.857 4.120 -0.078 0.000 0.245 338 V C 1.951 178.054 176.094 0.015 0.000 1.044 338 V CA 1.537 63.843 62.300 0.009 0.000 1.036 338 V CB -0.588 31.242 31.823 0.012 0.000 0.664 338 V HN 0.194 nan 8.190 nan 0.000 0.453 339 F N 1.688 121.584 119.950 -0.089 0.000 2.091 339 F HA -0.263 4.217 4.527 -0.078 0.000 0.299 339 F C 2.396 178.132 175.800 -0.107 0.000 1.103 339 F CA 2.435 60.378 58.000 -0.094 0.000 1.228 339 F CB -0.530 38.414 39.000 -0.093 0.000 0.984 339 F HN 0.124 nan 8.300 nan 0.000 0.477 340 T N -0.132 114.494 114.554 0.121 0.000 2.821 340 T HA -0.173 4.130 4.350 -0.078 0.000 0.267 340 T C 1.676 176.348 174.700 -0.047 0.000 1.046 340 T CA 1.615 63.779 62.100 0.108 0.000 1.139 340 T CB -0.332 68.692 68.868 0.260 0.000 0.871 340 T HN 0.381 nan 8.240 nan 0.000 0.454 341 E N 0.961 121.118 120.200 -0.072 0.000 2.085 341 E HA -0.086 4.218 4.350 -0.078 0.000 0.194 341 E C 2.466 178.921 176.600 -0.241 0.000 0.994 341 E CA 1.078 57.409 56.400 -0.115 0.000 0.801 341 E CB -0.183 29.466 29.700 -0.085 0.000 0.743 341 E HN 0.491 nan 8.360 nan 0.000 0.453 342 A N 0.853 123.465 122.820 -0.347 0.000 1.897 342 A HA -0.148 4.125 4.320 -0.078 0.000 0.215 342 A C 2.122 179.224 177.584 -0.804 0.000 1.181 342 A CA 1.050 52.721 52.037 -0.610 0.000 0.620 342 A CB -0.257 18.426 19.000 -0.529 0.000 0.821 342 A HN 0.113 nan 8.150 nan 0.000 0.443 343 M N -0.046 119.192 119.600 -0.602 0.000 2.149 343 M HA -0.126 4.308 4.480 -0.078 0.000 0.261 343 M C 2.115 178.310 176.300 -0.175 0.000 1.064 343 M CA 2.028 57.101 55.300 -0.377 0.000 1.102 343 M CB -1.902 30.403 32.600 -0.492 0.000 1.369 343 M HN 0.442 nan 8.290 nan 0.000 0.408 344 T N -0.093 114.366 114.554 -0.159 0.000 2.777 344 T HA -0.073 4.230 4.350 -0.078 0.000 0.266 344 T C 1.996 176.629 174.700 -0.111 0.000 1.040 344 T CA 0.992 63.046 62.100 -0.076 0.000 1.141 344 T CB -0.181 68.657 68.868 -0.049 0.000 0.868 344 T HN 0.372 nan 8.240 nan 0.000 0.444 345 R N 0.065 120.433 120.500 -0.220 0.000 2.120 345 R HA -0.058 4.236 4.340 -0.078 0.000 0.234 345 R C 1.568 177.804 176.300 -0.107 0.000 1.123 345 R CA 1.063 57.046 56.100 -0.195 0.000 0.975 345 R CB -0.249 29.876 30.300 -0.292 0.000 0.866 345 R HN 0.422 nan 8.270 nan 0.000 0.446 346 Y N 0.160 120.385 120.300 -0.124 0.000 2.553 346 Y HA 0.077 4.580 4.550 -0.078 0.000 0.303 346 Y C 0.889 176.714 175.900 -0.124 0.000 1.194 346 Y CA -0.373 57.633 58.100 -0.158 0.000 1.305 346 Y CB -0.417 37.964 38.460 -0.132 0.000 1.045 346 Y HN -0.056 nan 8.280 nan 0.000 0.514 347 S N 0.133 115.857 115.700 0.041 0.000 3.791 347 S HA -0.122 4.301 4.470 -0.078 0.000 0.393 347 S C -0.021 174.588 174.600 0.016 0.000 0.936 347 S CA 0.463 58.678 58.200 0.026 0.000 1.234 347 S CB -1.367 61.837 63.200 0.006 0.000 0.891 347 S HN 0.683 nan 8.310 nan 0.000 0.519 348 A N 2.342 125.191 122.820 0.049 0.000 3.409 348 A HA 0.599 4.872 4.320 -0.078 0.000 0.282 348 A C -2.363 175.337 177.584 0.192 0.000 1.064 348 A CA -0.843 51.250 52.037 0.092 0.000 0.889 348 A CB 0.942 20.024 19.000 0.137 0.000 1.251 348 A HN 0.446 nan 8.150 nan 0.000 0.538 349 P HA 0.326 nan 4.420 nan 0.000 0.274 349 P C -2.923 174.446 177.300 0.116 0.000 1.231 349 P CA -1.219 61.945 63.100 0.107 0.000 0.790 349 P CB 0.532 32.233 31.700 0.002 0.000 0.951 350 P HA 0.096 nan 4.420 nan 0.000 0.278 350 P C 0.855 178.094 177.300 -0.102 0.000 1.238 350 P CA 0.038 63.059 63.100 -0.132 0.000 0.794 350 P CB 0.784 32.404 31.700 -0.132 0.000 0.955 351 G N 1.958 110.682 108.800 -0.128 0.000 2.404 351 G HA2 -0.027 3.886 3.960 -0.078 0.000 0.213 351 G HA3 -0.027 3.886 3.960 -0.078 0.000 0.213 351 G C 0.070 174.927 174.900 -0.071 0.000 1.189 351 G CA 0.471 45.529 45.100 -0.070 0.000 0.796 351 G HN 0.482 nan 8.290 nan 0.000 0.532 352 D N 0.609 120.953 120.400 -0.093 0.000 2.649 352 D HA 0.317 4.911 4.640 -0.078 0.000 0.249 352 D C -2.542 173.711 176.300 -0.078 0.000 1.112 352 D CA -1.036 52.925 54.000 -0.066 0.000 0.850 352 D CB 2.551 43.324 40.800 -0.047 0.000 1.399 352 D HN 0.006 nan 8.370 nan 0.000 0.503 353 P HA 0.083 nan 4.420 nan 0.000 0.265 353 P C -2.398 174.893 177.300 -0.015 0.000 1.187 353 P CA -0.789 62.299 63.100 -0.021 0.000 0.766 353 P CB -0.254 31.443 31.700 -0.004 0.000 0.820 354 P HA 0.075 nan 4.420 nan 0.000 0.272 354 P C -0.706 176.588 177.300 -0.009 0.000 1.223 354 P CA 0.166 63.297 63.100 0.051 0.000 0.784 354 P CB 0.687 32.470 31.700 0.138 0.000 0.923 355 Q N 1.046 120.855 119.800 0.014 0.000 2.347 355 Q HA 0.579 4.872 4.340 -0.078 0.000 0.271 355 Q C -2.930 173.065 176.000 -0.009 0.000 1.064 355 Q CA -2.562 53.234 55.803 -0.010 0.000 0.800 355 Q CB 1.511 30.257 28.738 0.013 0.000 1.304 355 Q HN 0.217 nan 8.270 nan 0.000 0.438 356 P HA 0.192 nan 4.420 nan 0.000 0.271 356 P C -0.968 176.231 177.300 -0.168 0.000 1.216 356 P CA -0.021 63.006 63.100 -0.121 0.000 0.776 356 P CB 0.730 32.371 31.700 -0.098 0.000 0.881 357 E N 1.253 121.281 120.200 -0.285 0.000 2.248 357 E HA 0.355 4.658 4.350 -0.078 0.000 0.267 357 E C -1.011 175.383 176.600 -0.342 0.000 0.877 357 E CA -0.498 55.791 56.400 -0.185 0.000 0.759 357 E CB 0.879 30.562 29.700 -0.027 0.000 1.182 357 E HN 0.332 nan 8.360 nan 0.000 0.418 358 Y N 0.636 121.074 120.300 0.230 0.000 2.531 358 Y HA 0.310 4.813 4.550 -0.078 0.000 0.249 358 Y C 0.063 176.192 175.900 0.382 0.000 1.168 358 Y CA -0.423 57.868 58.100 0.318 0.000 1.226 358 Y CB 1.025 39.584 38.460 0.165 0.000 1.177 358 Y HN 0.286 nan 8.280 nan 0.000 0.527 359 D N 0.584 121.127 120.400 0.237 0.000 2.505 359 D HA 0.099 4.692 4.640 -0.078 0.000 0.250 359 D C 0.728 176.810 176.300 -0.363 0.000 1.164 359 D CA -0.292 53.710 54.000 0.004 0.000 0.870 359 D CB 1.666 42.481 40.800 0.024 0.000 1.160 359 D HN 0.132 nan 8.370 nan 0.000 0.549 360 L N 4.336 125.020 121.223 -0.899 0.000 2.129 360 L HA -0.115 4.179 4.340 -0.078 0.000 0.212 360 L C 1.539 178.079 176.870 -0.550 0.000 1.087 360 L CA 1.958 56.081 54.840 -1.195 0.000 0.757 360 L CB -0.213 40.894 42.059 -1.587 0.000 0.896 360 L HN 0.486 nan 8.230 nan 0.000 0.434 361 E N -0.914 119.075 120.200 -0.352 0.000 2.358 361 E HA -0.088 4.215 4.350 -0.078 0.000 0.195 361 E C 1.810 178.324 176.600 -0.143 0.000 1.010 361 E CA 0.605 56.884 56.400 -0.202 0.000 0.856 361 E CB -0.065 29.562 29.700 -0.121 0.000 0.795 361 E HN 0.526 nan 8.360 nan 0.000 0.504 362 L N 0.973 122.112 121.223 -0.139 0.000 2.628 362 L HA 0.224 4.517 4.340 -0.078 0.000 0.229 362 L C 0.471 177.296 176.870 -0.076 0.000 1.137 362 L CA -0.168 54.625 54.840 -0.077 0.000 0.909 362 L CB 0.283 42.320 42.059 -0.036 0.000 1.137 362 L HN 0.003 nan 8.230 nan 0.000 0.470 363 I N -0.173 120.324 120.570 -0.123 0.000 2.342 363 I HA 0.131 4.255 4.170 -0.078 0.000 0.291 363 I C 0.082 176.156 176.117 -0.071 0.000 1.010 363 I CA 0.117 61.363 61.300 -0.090 0.000 1.308 363 I CB 1.470 39.399 38.000 -0.119 0.000 1.400 363 I HN -0.103 nan 8.210 nan 0.000 0.488 364 T N 5.093 119.627 114.554 -0.033 0.000 2.756 364 T HA 0.468 4.771 4.350 -0.078 0.000 0.290 364 T C -0.311 174.389 174.700 -0.000 0.000 0.985 364 T CA -0.616 61.477 62.100 -0.012 0.000 0.955 364 T CB 0.837 69.704 68.868 -0.001 0.000 0.930 364 T HN 0.727 nan 8.240 nan 0.000 0.451 365 S N 0.791 116.494 115.700 0.004 0.000 2.546 365 S HA 0.447 4.870 4.470 -0.078 0.000 0.274 365 S C 0.126 174.744 174.600 0.030 0.000 1.121 365 S CA -0.859 57.346 58.200 0.008 0.000 0.887 365 S CB 0.767 63.956 63.200 -0.019 0.000 1.094 365 S HN 0.867 nan 8.310 nan 0.000 0.474 366 C N 1.857 121.177 119.300 0.033 0.000 4.235 366 C HA -0.170 4.243 4.460 -0.078 0.000 0.301 366 C C 1.401 176.467 174.990 0.127 0.000 1.409 366 C CA 0.733 59.794 59.018 0.071 0.000 2.024 366 C CB -3.287 24.484 27.740 0.051 0.000 1.286 366 C HN 1.571 nan 8.230 nan 0.000 0.746 367 S N -1.778 113.982 115.700 0.099 0.000 3.257 367 S HA -0.207 4.216 4.470 -0.078 0.000 0.300 367 S C 0.328 174.992 174.600 0.106 0.000 1.275 367 S CA 1.348 59.607 58.200 0.098 0.000 1.023 367 S CB -0.778 62.493 63.200 0.117 0.000 1.180 367 S HN 1.008 nan 8.310 nan 0.000 0.660 368 S N 1.925 117.698 115.700 0.121 0.000 2.599 368 S HA 0.749 5.172 4.470 -0.078 0.000 0.294 368 S C -0.322 174.316 174.600 0.064 0.000 1.094 368 S CA -0.932 57.362 58.200 0.156 0.000 0.931 368 S CB 1.718 65.078 63.200 0.266 0.000 1.093 368 S HN 0.589 nan 8.310 nan 0.000 0.488 369 N N -0.473 118.253 118.700 0.043 0.000 2.329 369 N HA 0.434 5.127 4.740 -0.078 0.000 0.282 369 N C -1.416 174.046 175.510 -0.079 0.000 1.198 369 N CA -0.591 52.437 53.050 -0.037 0.000 0.790 369 N CB 1.096 39.552 38.487 -0.051 0.000 1.579 369 N HN 0.315 nan 8.380 nan 0.000 0.475 370 V N 0.529 120.360 119.914 -0.139 0.000 2.686 370 V HA 0.398 4.471 4.120 -0.078 0.000 0.295 370 V C 0.566 176.536 176.094 -0.206 0.000 1.055 370 V CA 0.112 62.304 62.300 -0.180 0.000 1.050 370 V CB 1.012 32.719 31.823 -0.194 0.000 0.984 370 V HN 0.889 nan 8.190 nan 0.000 0.482 371 S N 2.469 117.959 115.700 -0.350 0.000 2.705 371 S HA 0.781 5.205 4.470 -0.078 0.000 0.280 371 S C -1.340 173.110 174.600 -0.250 0.000 1.174 371 S CA -0.286 57.738 58.200 -0.293 0.000 0.823 371 S CB 2.007 65.022 63.200 -0.307 0.000 1.162 371 S HN 0.915 nan 8.310 nan 0.000 0.487 372 V N 1.000 120.888 119.914 -0.043 0.000 2.789 372 V HA 0.987 5.060 4.120 -0.078 0.000 0.311 372 V C -0.298 175.876 176.094 0.133 0.000 1.073 372 V CA 0.277 62.544 62.300 -0.057 0.000 0.921 372 V CB 1.026 32.663 31.823 -0.311 0.000 1.009 372 V HN 1.348 nan 8.190 nan 0.000 0.426 373 A N 4.966 127.789 122.820 0.005 0.000 2.548 373 A HA 0.860 5.134 4.320 -0.078 0.000 0.262 373 A C -0.898 176.494 177.584 -0.320 0.000 1.271 373 A CA -0.693 51.210 52.037 -0.224 0.000 0.839 373 A CB 1.570 20.148 19.000 -0.703 0.000 1.381 373 A HN 1.001 nan 8.150 nan 0.000 0.468 374 H N 0.325 119.072 119.070 -0.540 0.000 2.600 374 H HA 0.327 4.836 4.556 -0.078 0.000 0.357 374 H C -1.071 173.948 175.328 -0.515 0.000 1.106 374 H CA -0.647 55.097 56.048 -0.507 0.000 1.193 374 H CB 1.821 31.241 29.762 -0.569 0.000 1.594 374 H HN 0.900 nan 8.280 nan 0.000 0.526 375 D N 1.413 121.700 120.400 -0.188 0.000 2.447 375 D HA 0.142 4.735 4.640 -0.078 0.000 0.265 375 D C 1.328 177.668 176.300 0.068 0.000 1.250 375 D CA -0.335 53.618 54.000 -0.078 0.000 1.046 375 D CB 0.405 41.168 40.800 -0.061 0.000 1.095 375 D HN 0.466 nan 8.370 nan 0.000 0.555 376 A N 0.158 123.039 122.820 0.101 0.000 1.873 376 A HA -0.211 4.062 4.320 -0.078 0.000 0.218 376 A C 2.156 179.812 177.584 0.120 0.000 1.193 376 A CA 3.247 55.365 52.037 0.135 0.000 0.629 376 A CB -1.542 17.503 19.000 0.076 0.000 0.826 376 A HN 0.741 nan 8.150 nan 0.000 0.447 377 S N -1.398 114.344 115.700 0.069 0.000 2.462 377 S HA 0.181 4.604 4.470 -0.078 0.000 0.243 377 S C 1.616 176.260 174.600 0.073 0.000 1.003 377 S CA 1.603 59.836 58.200 0.055 0.000 0.970 377 S CB -0.762 62.455 63.200 0.028 0.000 0.762 377 S HN 2.182 nan 8.310 nan 0.000 0.510 378 G N 0.786 109.646 108.800 0.099 0.000 2.175 378 G HA2 -0.294 3.619 3.960 -0.078 0.000 0.244 378 G HA3 -0.294 3.619 3.960 -0.078 0.000 0.244 378 G C -0.036 174.921 174.900 0.095 0.000 0.982 378 G CA 0.235 45.414 45.100 0.133 0.000 0.641 378 G HN 0.866 nan 8.290 nan 0.000 0.527 379 K N 0.907 121.301 120.400 -0.011 0.000 2.382 379 K HA 0.411 4.684 4.320 -0.078 0.000 0.275 379 K C 0.888 177.310 176.600 -0.296 0.000 1.009 379 K CA -0.563 55.663 56.287 -0.102 0.000 0.970 379 K CB 0.300 32.754 32.500 -0.076 0.000 0.934 379 K HN 0.316 nan 8.250 nan 0.000 0.479 380 R N 1.674 121.921 120.500 -0.422 0.000 2.570 380 R HA 0.136 4.430 4.340 -0.078 0.000 0.277 380 R C -0.815 175.207 176.300 -0.463 0.000 1.039 380 R CA -0.189 55.534 56.100 -0.629 0.000 1.065 380 R CB 0.817 30.784 30.300 -0.555 0.000 0.964 380 R HN 0.283 nan 8.270 nan 0.000 0.428 381 V N 4.489 124.105 119.914 -0.497 0.000 2.569 381 V HA 0.233 4.306 4.120 -0.078 0.000 0.301 381 V C -1.193 174.721 176.094 -0.300 0.000 1.044 381 V CA -0.800 61.325 62.300 -0.292 0.000 0.874 381 V CB 1.454 33.164 31.823 -0.187 0.000 1.002 381 V HN 0.585 nan 8.190 nan 0.000 0.424 382 Y N 5.555 125.852 120.300 -0.005 0.000 2.301 382 Y HA 0.653 5.153 4.550 -0.084 0.000 0.325 382 Y C 0.056 176.014 175.900 0.097 0.000 1.203 382 Y CA -0.121 57.976 58.100 -0.006 0.000 1.255 382 Y CB 1.122 39.535 38.460 -0.078 0.000 1.232 382 Y HN 0.714 nan 8.280 nan 0.000 0.501 383 Y N -0.103 120.267 120.300 0.117 0.000 2.638 383 Y HA 0.668 5.167 4.550 -0.084 0.000 0.335 383 Y C -2.321 173.644 175.900 0.109 0.000 1.155 383 Y CA -1.921 56.227 58.100 0.080 0.000 1.046 383 Y CB 0.642 39.121 38.460 0.031 0.000 1.303 383 Y HN 0.432 nan 8.280 nan 0.000 0.460 384 L N 2.225 123.514 121.223 0.109 0.000 2.275 384 L HA 0.730 5.023 4.340 -0.078 0.000 0.288 384 L C 0.092 177.175 176.870 0.354 0.000 1.046 384 L CA 0.343 55.244 54.840 0.102 0.000 0.805 384 L CB 1.387 43.519 42.059 0.122 0.000 1.193 384 L HN 1.027 nan 8.230 nan 0.000 0.426 385 T N 4.359 119.084 114.554 0.285 0.000 2.742 385 T HA 0.891 5.194 4.350 -0.078 0.000 0.282 385 T C -1.110 173.775 174.700 0.307 0.000 1.025 385 T CA -0.628 61.751 62.100 0.465 0.000 1.020 385 T CB 1.171 70.305 68.868 0.444 0.000 1.317 385 T HN 0.787 nan 8.240 nan 0.000 0.538 386 R N 0.473 121.077 120.500 0.173 0.000 2.712 386 R HA 0.425 4.718 4.340 -0.078 0.000 0.272 386 R C -1.496 174.638 176.300 -0.277 0.000 1.032 386 R CA -0.988 55.068 56.100 -0.074 0.000 0.874 386 R CB 0.450 30.635 30.300 -0.192 0.000 1.256 386 R HN 0.540 nan 8.270 nan 0.000 0.468 387 D N 2.027 122.272 120.400 -0.259 0.000 2.487 387 D HA 0.034 4.627 4.640 -0.078 0.000 0.243 387 D C -1.402 174.538 176.300 -0.600 0.000 1.154 387 D CA -1.062 52.735 54.000 -0.339 0.000 0.876 387 D CB 1.231 41.914 40.800 -0.196 0.000 1.161 387 D HN 0.345 nan 8.370 nan 0.000 0.478 388 P HA 0.041 nan 4.420 nan 0.000 0.255 388 P C 1.099 178.083 177.300 -0.527 0.000 1.248 388 P CA 0.061 62.491 63.100 -1.116 0.000 0.807 388 P CB 0.329 31.248 31.700 -1.302 0.000 1.150 389 T N -0.276 114.086 114.554 -0.320 0.000 2.622 389 T HA -0.136 4.167 4.350 -0.078 0.000 0.266 389 T C 1.719 176.357 174.700 -0.103 0.000 1.047 389 T CA 2.386 64.394 62.100 -0.152 0.000 1.159 389 T CB -1.165 67.658 68.868 -0.076 0.000 0.863 389 T HN 0.189 nan 8.240 nan 0.000 0.422 390 T N 2.185 116.680 114.554 -0.097 0.000 2.777 390 T HA -0.044 4.260 4.350 -0.078 0.000 0.266 390 T C -0.548 174.115 174.700 -0.063 0.000 1.040 390 T CA 1.118 63.189 62.100 -0.048 0.000 1.141 390 T CB -1.223 67.645 68.868 -0.000 0.000 0.868 390 T HN 0.333 nan 8.240 nan 0.000 0.444 391 P HA -0.018 nan 4.420 nan 0.000 0.216 391 P C 1.484 178.819 177.300 0.057 0.000 1.153 391 P CA 0.937 64.032 63.100 -0.008 0.000 0.858 391 P CB -0.165 31.480 31.700 -0.093 0.000 0.789 392 L N -1.448 119.764 121.223 -0.018 0.000 2.109 392 L HA -0.114 4.179 4.340 -0.078 0.000 0.207 392 L C 2.471 179.384 176.870 0.071 0.000 1.086 392 L CA 1.351 56.211 54.840 0.032 0.000 0.760 392 L CB -1.142 40.897 42.059 -0.033 0.000 0.910 392 L HN -0.057 nan 8.230 nan 0.000 0.437 393 A N 0.295 123.146 122.820 0.051 0.000 1.908 393 A HA -0.213 4.060 4.320 -0.078 0.000 0.218 393 A C 2.397 180.063 177.584 0.136 0.000 1.181 393 A CA 1.575 53.665 52.037 0.089 0.000 0.627 393 A CB -0.444 18.588 19.000 0.054 0.000 0.818 393 A HN 0.328 nan 8.150 nan 0.000 0.445 394 R N -0.786 119.769 120.500 0.091 0.000 2.090 394 R HA 0.027 4.321 4.340 -0.078 0.000 0.228 394 R C 2.481 178.940 176.300 0.265 0.000 1.110 394 R CA 0.994 57.165 56.100 0.118 0.000 0.973 394 R CB -0.422 29.888 30.300 0.017 0.000 0.869 394 R HN 0.502 nan 8.270 nan 0.000 0.440 395 A N 1.452 124.452 122.820 0.299 0.000 1.933 395 A HA -0.127 4.147 4.320 -0.078 0.000 0.218 395 A C 2.364 180.202 177.584 0.424 0.000 1.175 395 A CA 1.696 54.032 52.037 0.499 0.000 0.628 395 A CB -0.537 18.805 19.000 0.571 0.000 0.814 395 A HN 0.386 nan 8.150 nan 0.000 0.444 396 A N -1.376 121.593 122.820 0.249 0.000 1.902 396 A HA -0.185 4.088 4.320 -0.078 0.000 0.217 396 A C 2.100 179.783 177.584 0.164 0.000 1.181 396 A CA 1.351 53.480 52.037 0.153 0.000 0.623 396 A CB -0.840 18.228 19.000 0.113 0.000 0.818 396 A HN 0.822 nan 8.150 nan 0.000 0.443 397 W N 0.820 122.163 121.300 0.072 0.000 2.358 397 W HA -0.146 4.466 4.660 -0.079 0.000 0.303 397 W C 1.780 178.346 176.519 0.078 0.000 1.208 397 W CA 1.978 59.351 57.345 0.047 0.000 1.274 397 W CB -0.256 29.216 29.460 0.021 0.000 1.138 397 W HN 0.545 nan 8.180 nan 0.000 0.515 398 E N -0.902 119.547 120.200 0.414 0.000 2.208 398 E HA -0.133 4.170 4.350 -0.078 0.000 0.193 398 E C 2.020 178.790 176.600 0.284 0.000 0.988 398 E CA 1.617 58.240 56.400 0.372 0.000 0.828 398 E CB -0.231 29.746 29.700 0.461 0.000 0.763 398 E HN 0.032 nan 8.360 nan 0.000 0.478 399 T N 0.371 115.092 114.554 0.279 0.000 2.720 399 T HA -0.181 4.122 4.350 -0.078 0.000 0.268 399 T C 1.761 176.460 174.700 -0.002 0.000 1.037 399 T CA 1.457 63.642 62.100 0.140 0.000 1.144 399 T CB -0.057 68.894 68.868 0.139 0.000 0.864 399 T HN 0.239 nan 8.240 nan 0.000 0.444 400 A N -0.131 122.657 122.820 -0.053 0.000 2.288 400 A HA 0.326 4.599 4.320 -0.078 0.000 0.216 400 A C 0.987 178.492 177.584 -0.131 0.000 1.199 400 A CA -0.074 51.889 52.037 -0.122 0.000 0.891 400 A CB 0.494 19.381 19.000 -0.188 0.000 0.923 400 A HN 0.102 nan 8.150 nan 0.000 0.500 401 R N 0.465 120.905 120.500 -0.100 0.000 2.575 401 R HA 0.346 4.639 4.340 -0.078 0.000 0.293 401 R C -1.587 174.715 176.300 0.004 0.000 0.983 401 R CA -0.574 55.515 56.100 -0.019 0.000 0.887 401 R CB 0.893 31.233 30.300 0.066 0.000 1.184 401 R HN 0.468 nan 8.270 nan 0.000 0.445 402 H N 0.850 119.995 119.070 0.125 0.000 2.964 402 H HA 0.089 4.598 4.556 -0.079 0.000 0.328 402 H C 0.558 175.965 175.328 0.131 0.000 1.030 402 H CA 0.977 57.101 56.048 0.126 0.000 1.445 402 H CB 0.594 30.403 29.762 0.078 0.000 1.449 402 H HN 0.501 nan 8.280 nan 0.000 0.581 403 T N 0.697 115.381 114.554 0.216 0.000 2.908 403 T HA 0.247 4.550 4.350 -0.078 0.000 0.290 403 T C -1.584 173.160 174.700 0.073 0.000 1.034 403 T CA -1.975 60.208 62.100 0.139 0.000 1.010 403 T CB 1.827 70.769 68.868 0.123 0.000 1.068 403 T HN 0.324 nan 8.240 nan 0.000 0.481 404 P HA 0.066 nan 4.420 nan 0.000 0.220 404 P C 0.041 177.335 177.300 -0.010 0.000 1.148 404 P CA 0.410 63.498 63.100 -0.021 0.000 0.803 404 P CB 0.041 31.715 31.700 -0.043 0.000 0.782 405 V N 1.840 121.741 119.914 -0.021 0.000 2.448 405 V HA 0.215 4.289 4.120 -0.078 0.000 0.295 405 V C 0.030 176.085 176.094 -0.066 0.000 1.025 405 V CA -0.827 61.445 62.300 -0.047 0.000 0.859 405 V CB 1.655 33.445 31.823 -0.055 0.000 0.988 405 V HN 0.011 nan 8.190 nan 0.000 0.431 406 N N 3.218 121.830 118.700 -0.147 0.000 2.555 406 N HA 0.054 4.747 4.740 -0.078 0.000 0.244 406 N C 1.339 176.607 175.510 -0.402 0.000 1.114 406 N CA 0.165 53.035 53.050 -0.300 0.000 0.963 406 N CB 1.528 39.683 38.487 -0.553 0.000 1.276 406 N HN 0.831 nan 8.380 nan 0.000 0.510 407 S N 1.978 117.571 115.700 -0.180 0.000 2.399 407 S HA -0.117 4.307 4.470 -0.078 0.000 0.231 407 S C 1.846 176.394 174.600 -0.088 0.000 1.022 407 S CA 0.124 58.267 58.200 -0.094 0.000 0.983 407 S CB -0.421 62.776 63.200 -0.004 0.000 0.803 407 S HN 0.796 nan 8.310 nan 0.000 0.480 408 W N 1.403 122.617 121.300 -0.144 0.000 2.342 408 W HA -0.071 4.542 4.660 -0.079 0.000 0.297 408 W C 1.652 178.084 176.519 -0.144 0.000 1.213 408 W CA 0.518 57.726 57.345 -0.229 0.000 1.251 408 W CB -1.035 27.909 29.460 -0.861 0.000 1.136 408 W HN 0.348 nan 8.180 nan 0.000 0.526 409 L N 2.853 123.399 121.223 -1.129 0.000 2.027 409 L HA 0.142 4.435 4.340 -0.078 0.000 0.206 409 L C 2.736 179.442 176.870 -0.273 0.000 1.074 409 L CA 2.783 57.096 54.840 -0.878 0.000 0.745 409 L CB -1.476 39.881 42.059 -1.170 0.000 0.898 409 L HN 0.068 nan 8.230 nan 0.000 0.433 410 G N -0.541 108.127 108.800 -0.220 0.000 2.440 410 G HA2 -0.325 3.588 3.960 -0.078 0.000 0.218 410 G HA3 -0.325 3.588 3.960 -0.078 0.000 0.218 410 G C 1.476 176.423 174.900 0.078 0.000 1.154 410 G CA 0.862 45.931 45.100 -0.052 0.000 0.767 410 G HN 0.453 nan 8.290 nan 0.000 0.552 411 N N 0.687 119.476 118.700 0.149 0.000 2.120 411 N HA -0.056 4.637 4.740 -0.078 0.000 0.188 411 N C 2.265 177.937 175.510 0.270 0.000 1.024 411 N CA 0.898 54.150 53.050 0.337 0.000 0.852 411 N CB -0.275 38.471 38.487 0.432 0.000 1.003 411 N HN 0.353 nan 8.380 nan 0.000 0.424 412 I N 0.964 121.656 120.570 0.202 0.000 2.226 412 I HA -0.226 3.897 4.170 -0.078 0.000 0.245 412 I C 2.029 178.220 176.117 0.124 0.000 1.100 412 I CA 0.887 62.286 61.300 0.164 0.000 1.374 412 I CB -0.170 37.994 38.000 0.273 0.000 1.057 412 I HN 0.047 nan 8.210 nan 0.000 0.413 413 I N -0.191 120.463 120.570 0.141 0.000 2.202 413 I HA -0.291 3.832 4.170 -0.078 0.000 0.242 413 I C 2.461 178.709 176.117 0.218 0.000 1.091 413 I CA 1.231 62.640 61.300 0.182 0.000 1.368 413 I CB -0.197 37.922 38.000 0.197 0.000 1.058 413 I HN 0.218 nan 8.210 nan 0.000 0.410 414 M N -0.862 118.803 119.600 0.109 0.000 2.334 414 M HA -0.071 4.362 4.480 -0.078 0.000 0.266 414 M C 0.977 177.135 176.300 -0.236 0.000 1.082 414 M CA 1.586 56.853 55.300 -0.055 0.000 1.141 414 M CB -0.585 31.880 32.600 -0.224 0.000 1.380 414 M HN 0.177 nan 8.290 nan 0.000 0.440 415 Y N -0.519 119.793 120.300 0.020 0.000 2.751 415 Y HA 0.469 4.978 4.550 -0.068 0.000 0.289 415 Y C 1.755 177.413 175.900 -0.404 0.000 1.110 415 Y CA -0.303 57.696 58.100 -0.168 0.000 1.251 415 Y CB -0.878 37.435 38.460 -0.245 0.000 1.178 415 Y HN 0.146 nan 8.280 nan 0.000 0.540 416 A N 1.199 123.825 122.820 -0.324 0.000 1.892 416 A HA -0.180 4.093 4.320 -0.078 0.000 0.218 416 A C -0.282 177.046 177.584 -0.426 0.000 1.188 416 A CA 1.665 53.486 52.037 -0.361 0.000 0.631 416 A CB -1.525 17.255 19.000 -0.367 0.000 0.822 416 A HN 0.276 nan 8.150 nan 0.000 0.447 417 P HA -0.009 nan 4.420 nan 0.000 0.231 417 P C 0.572 177.632 177.300 -0.401 0.000 1.158 417 P CA 1.382 64.233 63.100 -0.415 0.000 0.763 417 P CB -0.693 30.788 31.700 -0.365 0.000 0.805 418 T N -3.211 111.091 114.554 -0.419 0.000 2.899 418 T HA 0.243 4.546 4.350 -0.078 0.000 0.284 418 T C 1.067 175.352 174.700 -0.691 0.000 1.004 418 T CA -0.817 60.997 62.100 -0.478 0.000 1.043 418 T CB 0.954 69.376 68.868 -0.743 0.000 1.013 418 T HN -0.144 nan 8.240 nan 0.000 0.518 419 L N 1.368 122.084 121.223 -0.845 0.000 2.046 419 L HA 0.040 4.333 4.340 -0.078 0.000 0.208 419 L C 2.327 178.874 176.870 -0.538 0.000 1.077 419 L CA 1.585 55.873 54.840 -0.919 0.000 0.747 419 L CB -0.812 40.639 42.059 -1.013 0.000 0.896 419 L HN 0.902 nan 8.230 nan 0.000 0.432 420 W N -0.768 120.323 121.300 -0.347 0.000 2.453 420 W HA 0.157 4.777 4.660 -0.066 0.000 0.289 420 W C 2.011 178.400 176.519 -0.216 0.000 1.215 420 W CA 0.639 57.819 57.345 -0.275 0.000 1.297 420 W CB -1.296 28.036 29.460 -0.213 0.000 1.113 420 W HN 0.297 nan 8.180 nan 0.000 0.551 421 A N 1.866 124.181 122.820 -0.842 0.000 1.930 421 A HA -0.114 4.159 4.320 -0.078 0.000 0.217 421 A C 2.247 179.677 177.584 -0.255 0.000 1.175 421 A CA 1.637 53.370 52.037 -0.507 0.000 0.627 421 A CB -0.725 17.869 19.000 -0.677 0.000 0.815 421 A HN 0.291 nan 8.150 nan 0.000 0.443 422 R N -1.075 119.193 120.500 -0.386 0.000 2.057 422 R HA 0.049 4.343 4.340 -0.078 0.000 0.229 422 R C 2.292 178.438 176.300 -0.256 0.000 1.136 422 R CA 1.682 57.580 56.100 -0.336 0.000 0.952 422 R CB -0.336 29.609 30.300 -0.592 0.000 0.848 422 R HN 0.490 nan 8.270 nan 0.000 0.430 423 M N -0.280 119.026 119.600 -0.490 0.000 2.200 423 M HA -0.057 4.376 4.480 -0.078 0.000 0.265 423 M C 1.861 178.106 176.300 -0.092 0.000 1.066 423 M CA 1.560 56.654 55.300 -0.344 0.000 1.127 423 M CB 0.070 32.410 32.600 -0.433 0.000 1.379 423 M HN 0.143 nan 8.290 nan 0.000 0.420 424 I N -0.889 119.479 120.570 -0.336 0.000 3.098 424 I HA -0.100 4.023 4.170 -0.078 0.000 0.241 424 I C 2.071 178.026 176.117 -0.270 0.000 1.081 424 I CA 0.228 61.061 61.300 -0.777 0.000 1.487 424 I CB -0.258 37.217 38.000 -0.875 0.000 1.366 424 I HN 0.099 nan 8.210 nan 0.000 0.463 425 L N 0.360 121.598 121.223 0.025 0.000 1.989 425 L HA -0.231 4.062 4.340 -0.078 0.000 0.211 425 L C 2.702 179.856 176.870 0.474 0.000 1.071 425 L CA 1.744 56.790 54.840 0.343 0.000 0.749 425 L CB -0.510 41.794 42.059 0.408 0.000 0.890 425 L HN 0.298 nan 8.230 nan 0.000 0.431 426 M N -0.986 118.862 119.600 0.414 0.000 2.086 426 M HA -0.185 4.248 4.480 -0.078 0.000 0.261 426 M C 2.325 179.123 176.300 0.830 0.000 1.067 426 M CA 2.059 57.724 55.300 0.608 0.000 1.116 426 M CB -0.787 31.988 32.600 0.290 0.000 1.348 426 M HN 0.250 nan 8.290 nan 0.000 0.407 427 T N -1.169 113.841 114.554 0.759 0.000 2.674 427 T HA -0.222 4.081 4.350 -0.078 0.000 0.265 427 T C 1.685 176.668 174.700 0.471 0.000 1.039 427 T CA 1.966 64.489 62.100 0.705 0.000 1.150 427 T CB -0.524 68.790 68.868 0.743 0.000 0.864 427 T HN 0.466 nan 8.240 nan 0.000 0.427 428 H N 0.356 119.587 119.070 0.269 0.000 2.293 428 H HA -0.012 4.497 4.556 -0.079 0.000 0.300 428 H C 1.812 176.963 175.328 -0.295 0.000 1.082 428 H CA 1.649 57.708 56.048 0.018 0.000 1.308 428 H CB -0.513 29.133 29.762 -0.192 0.000 1.375 428 H HN 0.354 nan 8.280 nan 0.000 0.495 429 F N -0.995 118.856 119.950 -0.166 0.000 2.259 429 F HA -0.035 4.445 4.527 -0.077 0.000 0.298 429 F C 2.018 177.559 175.800 -0.432 0.000 1.088 429 F CA 0.616 58.260 58.000 -0.592 0.000 1.358 429 F CB -0.570 37.615 39.000 -1.359 0.000 1.040 429 F HN 0.146 nan 8.300 nan 0.000 0.505 430 F N -0.425 119.584 119.950 0.098 0.000 2.171 430 F HA -0.205 4.273 4.527 -0.081 0.000 0.300 430 F C 2.739 178.540 175.800 0.002 0.000 1.090 430 F CA 1.548 59.624 58.000 0.127 0.000 1.293 430 F CB -1.007 38.168 39.000 0.292 0.000 1.013 430 F HN -0.101 nan 8.300 nan 0.000 0.486 431 S N 0.416 116.154 115.700 0.063 0.000 2.348 431 S HA -0.192 4.231 4.470 -0.078 0.000 0.221 431 S C 2.182 176.711 174.600 -0.120 0.000 1.033 431 S CA 1.535 59.709 58.200 -0.043 0.000 1.010 431 S CB -0.505 62.651 63.200 -0.073 0.000 0.891 431 S HN 0.295 nan 8.310 nan 0.000 0.442 432 I N 1.474 121.892 120.570 -0.253 0.000 2.118 432 I HA -0.249 3.874 4.170 -0.078 0.000 0.241 432 I C 2.269 178.314 176.117 -0.120 0.000 1.070 432 I CA 1.450 62.608 61.300 -0.237 0.000 1.327 432 I CB -0.467 37.310 38.000 -0.372 0.000 1.034 432 I HN 0.328 nan 8.210 nan 0.000 0.405 433 L N -0.055 121.098 121.223 -0.117 0.000 2.083 433 L HA -0.233 4.060 4.340 -0.078 0.000 0.209 433 L C 2.577 179.445 176.870 -0.002 0.000 1.083 433 L CA 1.253 56.060 54.840 -0.055 0.000 0.752 433 L CB -0.570 41.413 42.059 -0.127 0.000 0.899 433 L HN 0.285 nan 8.230 nan 0.000 0.433 434 L N -0.147 121.086 121.223 0.016 0.000 1.989 434 L HA -0.226 4.067 4.340 -0.078 0.000 0.211 434 L C 2.893 179.771 176.870 0.013 0.000 1.071 434 L CA 1.476 56.340 54.840 0.041 0.000 0.749 434 L CB -0.642 41.445 42.059 0.047 0.000 0.890 434 L HN 0.237 nan 8.230 nan 0.000 0.431 435 A N -1.092 121.722 122.820 -0.010 0.000 1.940 435 A HA -0.211 4.062 4.320 -0.078 0.000 0.219 435 A C 2.052 179.634 177.584 -0.003 0.000 1.176 435 A CA 1.415 53.442 52.037 -0.015 0.000 0.631 435 A CB -0.306 18.673 19.000 -0.035 0.000 0.814 435 A HN 0.462 nan 8.150 nan 0.000 0.446 436 Q N -1.036 118.765 119.800 0.002 0.000 2.360 436 Q HA 0.096 4.389 4.340 -0.078 0.000 0.202 436 Q C -0.270 175.748 176.000 0.030 0.000 0.915 436 Q CA 0.405 56.219 55.803 0.019 0.000 0.943 436 Q CB 0.048 28.805 28.738 0.032 0.000 1.064 436 Q HN 0.763 nan 8.270 nan 0.000 0.511 437 E N 0.647 120.864 120.200 0.029 0.000 2.269 437 E HA -0.249 4.054 4.350 -0.078 0.000 0.223 437 E C -0.181 176.448 176.600 0.048 0.000 1.244 437 E CA 0.356 56.780 56.400 0.039 0.000 0.713 437 E CB -0.828 28.892 29.700 0.033 0.000 1.178 437 E HN 0.376 nan 8.360 nan 0.000 0.370 438 Q N -0.748 119.084 119.800 0.053 0.000 2.172 438 Q HA 0.187 4.481 4.340 -0.078 0.000 0.217 438 Q C 1.386 177.429 176.000 0.072 0.000 0.832 438 Q CA -0.237 55.606 55.803 0.066 0.000 1.010 438 Q CB 0.462 29.248 28.738 0.080 0.000 1.133 438 Q HN 0.405 nan 8.270 nan 0.000 0.489 439 L N 0.572 121.839 121.223 0.074 0.000 2.187 439 L HA -0.212 4.081 4.340 -0.078 0.000 0.213 439 L C 1.886 178.819 176.870 0.106 0.000 1.100 439 L CA 1.229 56.126 54.840 0.095 0.000 0.765 439 L CB -0.310 41.842 42.059 0.155 0.000 0.904 439 L HN 0.245 nan 8.230 nan 0.000 0.437 440 E N 0.253 120.507 120.200 0.090 0.000 2.358 440 E HA -0.081 4.222 4.350 -0.078 0.000 0.195 440 E C 0.842 177.490 176.600 0.079 0.000 1.010 440 E CA 0.169 56.618 56.400 0.082 0.000 0.856 440 E CB 0.023 29.763 29.700 0.066 0.000 0.795 440 E HN 0.371 nan 8.360 nan 0.000 0.504 441 K N 1.928 122.378 120.400 0.083 0.000 2.349 441 K HA 0.257 4.530 4.320 -0.078 0.000 0.289 441 K C -0.448 176.205 176.600 0.090 0.000 1.064 441 K CA -0.233 56.104 56.287 0.083 0.000 0.947 441 K CB 0.659 33.213 32.500 0.089 0.000 1.007 441 K HN -0.110 nan 8.250 nan 0.000 0.478 442 A N 5.320 128.190 122.820 0.083 0.000 2.511 442 A HA 0.237 4.510 4.320 -0.078 0.000 0.242 442 A C -0.395 177.240 177.584 0.084 0.000 1.069 442 A CA 0.034 52.121 52.037 0.083 0.000 0.763 442 A CB 0.131 19.183 19.000 0.086 0.000 1.001 442 A HN 0.770 nan 8.150 nan 0.000 0.498 443 L N 1.912 123.171 121.223 0.061 0.000 2.370 443 L HA 0.370 4.663 4.340 -0.078 0.000 0.266 443 L C -0.946 175.931 176.870 0.011 0.000 1.002 443 L CA -1.063 53.800 54.840 0.038 0.000 0.818 443 L CB 2.168 44.219 42.059 -0.012 0.000 1.325 443 L HN 0.605 nan 8.230 nan 0.000 0.418 444 D N 1.409 121.824 120.400 0.024 0.000 2.256 444 D HA 0.446 5.039 4.640 -0.078 0.000 0.250 444 D C -0.417 175.849 176.300 -0.056 0.000 1.093 444 D CA 0.054 54.072 54.000 0.028 0.000 0.882 444 D CB 1.413 42.260 40.800 0.077 0.000 1.185 444 D HN 0.583 nan 8.370 nan 0.000 0.437 445 C N 0.680 119.945 119.300 -0.057 0.000 3.236 445 C HA 0.659 5.072 4.460 -0.078 0.000 0.312 445 C C -1.017 173.946 174.990 -0.046 0.000 1.374 445 C CA -0.885 58.075 59.018 -0.096 0.000 1.455 445 C CB 1.504 29.140 27.740 -0.174 0.000 1.834 445 C HN 0.476 nan 8.230 nan 0.000 0.460 446 Q N 0.799 120.573 119.800 -0.043 0.000 2.331 446 Q HA 0.661 4.954 4.340 -0.078 0.000 0.267 446 Q C -1.262 174.747 176.000 0.016 0.000 1.006 446 Q CA -0.227 55.568 55.803 -0.013 0.000 0.818 446 Q CB 2.161 30.890 28.738 -0.014 0.000 1.276 446 Q HN 0.726 nan 8.270 nan 0.000 0.450 447 I N 3.258 123.860 120.570 0.054 0.000 2.411 447 I HA 0.171 4.294 4.170 -0.078 0.000 0.284 447 I C -0.874 175.340 176.117 0.161 0.000 1.012 447 I CA -0.747 60.559 61.300 0.009 0.000 1.119 447 I CB 0.886 38.719 38.000 -0.279 0.000 1.261 447 I HN 0.672 nan 8.210 nan 0.000 0.448 448 Y N 4.942 125.324 120.300 0.137 0.000 3.825 448 Y HA -0.253 4.255 4.550 -0.070 0.000 0.221 448 Y C 1.444 177.315 175.900 -0.048 0.000 1.195 448 Y CA 1.030 59.168 58.100 0.064 0.000 1.699 448 Y CB -1.985 36.542 38.460 0.112 0.000 1.531 448 Y HN 0.958 nan 8.280 nan 0.000 0.640 449 G N -2.138 106.743 108.800 0.135 0.000 2.199 449 G HA2 0.035 3.948 3.960 -0.078 0.000 0.254 449 G HA3 0.035 3.948 3.960 -0.078 0.000 0.254 449 G C 0.377 175.281 174.900 0.008 0.000 0.982 449 G CA 0.196 45.329 45.100 0.054 0.000 0.632 449 G HN 1.551 nan 8.290 nan 0.000 0.529 450 A N -0.669 122.141 122.820 -0.016 0.000 2.303 450 A HA 0.686 4.959 4.320 -0.078 0.000 0.317 450 A C 0.458 177.781 177.584 -0.436 0.000 1.149 450 A CA 0.240 52.101 52.037 -0.294 0.000 0.822 450 A CB 1.052 19.821 19.000 -0.385 0.000 1.131 450 A HN 0.977 nan 8.150 nan 0.000 0.493 451 C N 1.302 120.271 119.300 -0.552 0.000 2.330 451 C HA 0.665 5.079 4.460 -0.078 0.000 0.344 451 C C -0.606 173.917 174.990 -0.778 0.000 1.273 451 C CA -0.202 58.572 59.018 -0.407 0.000 1.879 451 C CB -1.299 26.383 27.740 -0.097 0.000 2.376 451 C HN 0.705 nan 8.230 nan 0.000 0.534 452 Y N 0.767 120.886 120.300 -0.302 0.000 2.499 452 Y HA 0.516 5.030 4.550 -0.060 0.000 0.347 452 Y C 0.349 176.121 175.900 -0.213 0.000 0.987 452 Y CA -0.481 57.389 58.100 -0.383 0.000 1.044 452 Y CB 1.624 39.815 38.460 -0.448 0.000 1.245 452 Y HN 0.543 nan 8.280 nan 0.000 0.461 453 S N 3.579 119.265 115.700 -0.023 0.000 2.474 453 S HA 0.705 5.129 4.470 -0.078 0.000 0.321 453 S C -1.381 173.269 174.600 0.084 0.000 1.080 453 S CA -0.465 57.779 58.200 0.072 0.000 1.106 453 S CB -0.145 63.147 63.200 0.152 0.000 0.984 453 S HN 0.448 nan 8.310 nan 0.000 0.464 454 I N 3.951 124.564 120.570 0.071 0.000 2.498 454 I HA 0.413 4.536 4.170 -0.078 0.000 0.290 454 I C 0.095 176.254 176.117 0.071 0.000 1.032 454 I CA -0.782 60.569 61.300 0.085 0.000 1.073 454 I CB 1.853 39.897 38.000 0.074 0.000 1.251 454 I HN 0.715 nan 8.210 nan 0.000 0.426 455 E N 7.225 127.477 120.200 0.087 0.000 2.229 455 E HA 0.224 4.528 4.350 -0.078 0.000 0.283 455 E C -1.641 175.031 176.600 0.120 0.000 1.030 455 E CA -1.455 55.002 56.400 0.094 0.000 0.836 455 E CB 1.516 31.270 29.700 0.089 0.000 1.068 455 E HN 0.287 nan 8.360 nan 0.000 0.401 456 P HA -0.167 nan 4.420 nan 0.000 0.216 456 P C 1.195 178.689 177.300 0.324 0.000 1.150 456 P CA 0.978 64.201 63.100 0.204 0.000 0.837 456 P CB 0.244 32.016 31.700 0.119 0.000 0.786 457 L N -0.590 120.786 121.223 0.255 0.000 2.261 457 L HA -0.177 4.116 4.340 -0.078 0.000 0.216 457 L C 1.250 178.220 176.870 0.167 0.000 1.114 457 L CA 1.356 56.341 54.840 0.241 0.000 0.777 457 L CB -0.719 41.439 42.059 0.165 0.000 0.910 457 L HN 0.028 nan 8.230 nan 0.000 0.440 458 D N -0.445 120.038 120.400 0.139 0.000 2.349 458 D HA -0.009 4.584 4.640 -0.078 0.000 0.224 458 D C 2.226 178.580 176.300 0.091 0.000 1.029 458 D CA 0.275 54.324 54.000 0.082 0.000 0.879 458 D CB 0.264 41.096 40.800 0.053 0.000 0.906 458 D HN 0.301 nan 8.370 nan 0.000 0.528 459 L N 0.968 122.293 121.223 0.170 0.000 2.013 459 L HA -0.170 4.123 4.340 -0.078 0.000 0.212 459 L C -0.460 176.498 176.870 0.147 0.000 1.073 459 L CA 1.625 56.578 54.840 0.188 0.000 0.753 459 L CB -1.355 40.888 42.059 0.306 0.000 0.890 459 L HN 0.060 nan 8.230 nan 0.000 0.432 460 P HA -0.174 nan 4.420 nan 0.000 0.216 460 P C 1.322 178.671 177.300 0.083 0.000 1.153 460 P CA 1.160 64.290 63.100 0.049 0.000 0.848 460 P CB 0.054 31.607 31.700 -0.245 0.000 0.787 461 Q N -0.771 119.016 119.800 -0.021 0.000 2.119 461 Q HA -0.087 4.206 4.340 -0.078 0.000 0.201 461 Q C 2.149 178.121 176.000 -0.046 0.000 0.972 461 Q CA 1.246 57.022 55.803 -0.046 0.000 0.847 461 Q CB -0.920 27.771 28.738 -0.077 0.000 0.903 461 Q HN 0.269 nan 8.270 nan 0.000 0.433 462 I N -0.135 120.407 120.570 -0.045 0.000 2.179 462 I HA -0.257 3.866 4.170 -0.078 0.000 0.242 462 I C 1.953 178.044 176.117 -0.044 0.000 1.088 462 I CA 1.168 62.392 61.300 -0.125 0.000 1.357 462 I CB -0.252 37.688 38.000 -0.100 0.000 1.051 462 I HN 0.178 nan 8.210 nan 0.000 0.409 463 I N 0.478 121.106 120.570 0.095 0.000 2.286 463 I HA -0.259 3.864 4.170 -0.078 0.000 0.245 463 I C 2.630 178.770 176.117 0.038 0.000 1.104 463 I CA 1.239 62.626 61.300 0.145 0.000 1.397 463 I CB -0.380 37.740 38.000 0.200 0.000 1.072 463 I HN 0.257 nan 8.210 nan 0.000 0.417 464 E N 1.177 121.431 120.200 0.089 0.000 2.065 464 E HA -0.293 4.010 4.350 -0.078 0.000 0.201 464 E C 2.440 179.022 176.600 -0.029 0.000 1.016 464 E CA 1.421 57.843 56.400 0.036 0.000 0.818 464 E CB 0.043 29.830 29.700 0.144 0.000 0.749 464 E HN 0.203 nan 8.360 nan 0.000 0.453 465 R N 0.185 120.650 120.500 -0.058 0.000 2.080 465 R HA -0.134 4.159 4.340 -0.078 0.000 0.236 465 R C 2.517 178.746 176.300 -0.118 0.000 1.137 465 R CA 1.338 57.374 56.100 -0.106 0.000 0.943 465 R CB -0.769 29.425 30.300 -0.177 0.000 0.846 465 R HN 0.379 nan 8.270 nan 0.000 0.431 466 L N -1.075 120.059 121.223 -0.149 0.000 2.179 466 L HA -0.077 4.216 4.340 -0.078 0.000 0.208 466 L C 1.941 178.578 176.870 -0.389 0.000 1.096 466 L CA 0.973 55.666 54.840 -0.243 0.000 0.779 466 L CB -0.346 41.522 42.059 -0.318 0.000 0.922 466 L HN 0.263 nan 8.230 nan 0.000 0.443 467 H N -0.752 118.255 119.070 -0.105 0.000 2.885 467 H HA 0.295 4.812 4.556 -0.064 0.000 0.260 467 H C 0.972 176.217 175.328 -0.139 0.000 0.985 467 H CA 0.794 56.764 56.048 -0.130 0.000 1.210 467 H CB 1.141 30.797 29.762 -0.177 0.000 1.466 467 H HN 0.278 nan 8.280 nan 0.000 0.493 468 G N 0.887 109.659 108.800 -0.047 0.000 2.746 468 G HA2 -0.223 3.690 3.960 -0.078 0.000 0.685 468 G HA3 -0.223 3.690 3.960 -0.078 0.000 0.685 468 G C 0.692 175.508 174.900 -0.140 0.000 1.350 468 G CA -0.144 44.920 45.100 -0.060 0.000 0.837 468 G HN 0.215 nan 8.290 nan 0.000 0.564 469 L N 0.993 122.187 121.223 -0.049 0.000 2.127 469 L HA -0.161 4.132 4.340 -0.078 0.000 0.211 469 L C 3.264 180.089 176.870 -0.076 0.000 1.089 469 L CA 2.480 57.326 54.840 0.010 0.000 0.757 469 L CB -0.517 41.629 42.059 0.146 0.000 0.899 469 L HN 0.983 nan 8.230 nan 0.000 0.434 470 S N -0.109 115.541 115.700 -0.084 0.000 2.440 470 S HA -0.209 4.214 4.470 -0.078 0.000 0.238 470 S C 2.096 176.594 174.600 -0.169 0.000 1.010 470 S CA 0.886 59.035 58.200 -0.085 0.000 0.972 470 S CB -0.434 62.720 63.200 -0.076 0.000 0.774 470 S HN 0.394 nan 8.310 nan 0.000 0.501 471 A N 0.914 123.541 122.820 -0.322 0.000 2.019 471 A HA 0.120 4.393 4.320 -0.078 0.000 0.219 471 A C 1.597 178.992 177.584 -0.314 0.000 1.164 471 A CA 1.150 52.939 52.037 -0.414 0.000 0.644 471 A CB -0.877 17.793 19.000 -0.550 0.000 0.805 471 A HN 0.592 nan 8.150 nan 0.000 0.449 472 F N 0.277 120.235 119.950 0.014 0.000 2.811 472 F HA 0.100 4.591 4.527 -0.060 0.000 0.301 472 F C 1.599 177.433 175.800 0.056 0.000 1.151 472 F CA 0.577 58.606 58.000 0.049 0.000 1.412 472 F CB -0.135 38.912 39.000 0.078 0.000 1.113 472 F HN 0.228 nan 8.300 nan 0.000 0.579 473 S N -1.412 114.374 115.700 0.145 0.000 2.960 473 S HA 0.301 4.724 4.470 -0.078 0.000 0.256 473 S C 0.133 174.784 174.600 0.085 0.000 1.017 473 S CA -0.415 57.864 58.200 0.131 0.000 1.144 473 S CB -0.489 62.784 63.200 0.122 0.000 1.109 473 S HN 0.021 nan 8.310 nan 0.000 0.638 474 L N 3.286 124.479 121.223 -0.050 0.000 2.506 474 L HA 0.310 4.604 4.340 -0.078 0.000 0.281 474 L C 0.682 177.443 176.870 -0.181 0.000 1.228 474 L CA 0.525 55.219 54.840 -0.244 0.000 0.850 474 L CB -0.128 41.636 42.059 -0.492 0.000 1.110 474 L HN 0.673 nan 8.230 nan 0.000 0.496 475 H N -1.779 117.060 119.070 -0.384 0.000 2.883 475 H HA 0.290 4.798 4.556 -0.079 0.000 0.277 475 H C -0.378 174.776 175.328 -0.290 0.000 1.451 475 H CA -0.646 55.241 56.048 -0.268 0.000 1.157 475 H CB 0.641 30.371 29.762 -0.054 0.000 1.851 475 H HN 0.420 nan 8.280 nan 0.000 0.566 476 S N -0.835 114.860 115.700 -0.008 0.000 3.356 476 S HA -0.264 4.159 4.470 -0.078 0.000 0.376 476 S C -0.416 174.132 174.600 -0.086 0.000 0.924 476 S CA 0.686 58.848 58.200 -0.064 0.000 1.316 476 S CB -2.749 60.270 63.200 -0.301 0.000 0.922 476 S HN 0.542 nan 8.310 nan 0.000 0.553 477 Y N 1.819 122.134 120.300 0.025 0.000 2.459 477 Y HA 0.264 4.765 4.550 -0.082 0.000 0.349 477 Y C 1.540 177.489 175.900 0.081 0.000 1.266 477 Y CA 0.472 58.612 58.100 0.067 0.000 1.483 477 Y CB 0.386 38.878 38.460 0.053 0.000 1.362 477 Y HN 0.637 nan 8.280 nan 0.000 0.628 478 S N 1.118 116.981 115.700 0.272 0.000 2.585 478 S HA 0.157 4.580 4.470 -0.078 0.000 0.273 478 S C -2.085 172.599 174.600 0.139 0.000 1.339 478 S CA -1.117 57.182 58.200 0.164 0.000 1.028 478 S CB 1.343 64.622 63.200 0.131 0.000 0.906 478 S HN 0.422 nan 8.310 nan 0.000 0.528 479 P HA 0.021 nan 4.420 nan 0.000 0.216 479 P C 1.761 179.102 177.300 0.070 0.000 1.150 479 P CA 1.530 64.676 63.100 0.076 0.000 0.837 479 P CB -0.408 31.326 31.700 0.057 0.000 0.786 480 G N -0.114 108.725 108.800 0.066 0.000 2.440 480 G HA2 -0.285 3.628 3.960 -0.078 0.000 0.218 480 G HA3 -0.285 3.628 3.960 -0.078 0.000 0.218 480 G C 1.667 176.603 174.900 0.060 0.000 1.154 480 G CA 0.919 46.051 45.100 0.052 0.000 0.767 480 G HN 0.254 nan 8.290 nan 0.000 0.552 481 E N 0.758 121.014 120.200 0.093 0.000 2.028 481 E HA -0.027 4.276 4.350 -0.078 0.000 0.190 481 E C 2.466 179.115 176.600 0.082 0.000 0.984 481 E CA 0.693 57.160 56.400 0.112 0.000 0.800 481 E CB -0.480 29.346 29.700 0.210 0.000 0.758 481 E HN 0.455 nan 8.360 nan 0.000 0.448 482 I N 1.146 121.769 120.570 0.088 0.000 2.113 482 I HA -0.362 3.761 4.170 -0.078 0.000 0.242 482 I C 2.057 178.197 176.117 0.039 0.000 1.064 482 I CA 1.506 62.838 61.300 0.054 0.000 1.320 482 I CB -0.497 37.547 38.000 0.073 0.000 1.028 482 I HN 0.180 nan 8.210 nan 0.000 0.406 483 N N 0.423 119.148 118.700 0.042 0.000 2.223 483 N HA -0.201 4.492 4.740 -0.078 0.000 0.185 483 N C 1.889 177.408 175.510 0.015 0.000 1.016 483 N CA 1.087 54.155 53.050 0.030 0.000 0.863 483 N CB -0.402 38.103 38.487 0.030 0.000 0.983 483 N HN 0.405 nan 8.380 nan 0.000 0.429 484 R N 0.899 121.404 120.500 0.009 0.000 2.073 484 R HA -0.019 4.274 4.340 -0.078 0.000 0.229 484 R C 1.870 178.145 176.300 -0.042 0.000 1.120 484 R CA 0.828 56.917 56.100 -0.018 0.000 0.967 484 R CB -0.140 30.143 30.300 -0.027 0.000 0.862 484 R HN -0.080 nan 8.270 nan 0.000 0.436 485 V N 1.478 121.372 119.914 -0.033 0.000 2.233 485 V HA -0.275 3.798 4.120 -0.078 0.000 0.247 485 V C 2.557 178.640 176.094 -0.018 0.000 1.050 485 V CA 2.121 64.395 62.300 -0.043 0.000 1.010 485 V CB -0.992 30.831 31.823 -0.000 0.000 0.637 485 V HN 0.583 nan 8.190 nan 0.000 0.444 486 A N -0.456 122.369 122.820 0.008 0.000 1.948 486 A HA -0.280 3.993 4.320 -0.078 0.000 0.220 486 A C 2.563 180.158 177.584 0.019 0.000 1.177 486 A CA 2.553 54.605 52.037 0.025 0.000 0.636 486 A CB -0.770 18.250 19.000 0.034 0.000 0.815 486 A HN 0.564 nan 8.150 nan 0.000 0.449 487 S N -1.396 114.308 115.700 0.007 0.000 2.414 487 S HA -0.135 4.288 4.470 -0.078 0.000 0.227 487 S C 1.923 176.526 174.600 0.004 0.000 1.022 487 S CA 1.356 59.562 58.200 0.010 0.000 0.958 487 S CB -0.812 62.391 63.200 0.006 0.000 0.797 487 S HN 0.646 nan 8.310 nan 0.000 0.493 488 C N 1.556 120.843 119.300 -0.022 0.000 2.440 488 C HA 0.126 4.539 4.460 -0.078 0.000 0.278 488 C C 2.516 177.498 174.990 -0.014 0.000 1.295 488 C CA 0.375 59.372 59.018 -0.035 0.000 1.738 488 C CB -1.610 26.070 27.740 -0.100 0.000 1.987 488 C HN 0.584 nan 8.230 nan 0.000 0.492 489 L N 0.440 121.662 121.223 -0.002 0.000 2.046 489 L HA -0.158 4.135 4.340 -0.078 0.000 0.208 489 L C 2.902 179.782 176.870 0.016 0.000 1.077 489 L CA 1.572 56.425 54.840 0.023 0.000 0.747 489 L CB -0.782 41.316 42.059 0.065 0.000 0.896 489 L HN 0.351 nan 8.230 nan 0.000 0.432 490 R N 0.348 120.867 120.500 0.032 0.000 2.073 490 R HA -0.197 4.096 4.340 -0.078 0.000 0.234 490 R C 2.372 178.729 176.300 0.096 0.000 1.134 490 R CA 1.509 57.640 56.100 0.052 0.000 0.952 490 R CB -0.320 30.013 30.300 0.055 0.000 0.850 490 R HN 0.270 nan 8.270 nan 0.000 0.433 491 K N 0.970 121.423 120.400 0.089 0.000 2.044 491 K HA -0.159 4.114 4.320 -0.078 0.000 0.210 491 K C 1.846 178.579 176.600 0.221 0.000 1.049 491 K CA 1.478 57.846 56.287 0.136 0.000 0.927 491 K CB -0.045 32.500 32.500 0.075 0.000 0.713 491 K HN 0.138 nan 8.250 nan 0.000 0.443 492 L N -0.982 120.289 121.223 0.080 0.000 2.529 492 L HA 0.162 4.455 4.340 -0.078 0.000 0.223 492 L C 0.960 177.653 176.870 -0.294 0.000 1.113 492 L CA 0.384 55.242 54.840 0.031 0.000 0.861 492 L CB 0.415 42.489 42.059 0.026 0.000 1.012 492 L HN 0.579 nan 8.230 nan 0.000 0.461 493 G N 0.742 109.246 108.800 -0.494 0.000 2.171 493 G HA2 -0.217 3.696 3.960 -0.078 0.000 0.238 493 G HA3 -0.217 3.696 3.960 -0.078 0.000 0.238 493 G C 0.005 174.760 174.900 -0.241 0.000 1.039 493 G CA -0.057 44.624 45.100 -0.699 0.000 0.759 493 G HN 0.069 nan 8.290 nan 0.000 0.501 494 V N 0.955 120.823 119.914 -0.076 0.000 2.583 494 V HA 0.405 4.478 4.120 -0.078 0.000 0.287 494 V C -1.178 174.999 176.094 0.137 0.000 1.051 494 V CA -1.408 60.944 62.300 0.087 0.000 1.010 494 V CB 1.396 33.304 31.823 0.141 0.000 0.988 494 V HN 0.167 nan 8.190 nan 0.000 0.478 495 P HA 0.140 nan 4.420 nan 0.000 0.267 495 P C -2.448 174.970 177.300 0.196 0.000 1.200 495 P CA -0.830 62.288 63.100 0.030 0.000 0.772 495 P CB -0.121 31.414 31.700 -0.276 0.000 0.855 496 P HA 0.054 nan 4.420 nan 0.000 0.272 496 P C 0.879 178.351 177.300 0.287 0.000 1.230 496 P CA -0.013 63.190 63.100 0.172 0.000 0.788 496 P CB 0.825 32.575 31.700 0.084 0.000 0.949 497 L N 1.203 122.605 121.223 0.298 0.000 2.129 497 L HA -0.244 4.049 4.340 -0.078 0.000 0.212 497 L C 2.905 179.957 176.870 0.304 0.000 1.087 497 L CA 2.037 57.082 54.840 0.342 0.000 0.757 497 L CB -0.873 41.292 42.059 0.175 0.000 0.896 497 L HN 0.488 nan 8.230 nan 0.000 0.434 498 R N -0.346 120.269 120.500 0.192 0.000 2.096 498 R HA -0.107 4.186 4.340 -0.078 0.000 0.235 498 R C 2.005 178.385 176.300 0.132 0.000 1.127 498 R CA 1.413 57.606 56.100 0.155 0.000 0.968 498 R CB -1.153 29.201 30.300 0.090 0.000 0.861 498 R HN 0.086 nan 8.270 nan 0.000 0.440 499 V N 0.692 120.634 119.914 0.047 0.000 2.287 499 V HA -0.224 3.849 4.120 -0.078 0.000 0.248 499 V C 2.022 178.088 176.094 -0.045 0.000 1.053 499 V CA 2.012 64.258 62.300 -0.089 0.000 1.027 499 V CB -0.703 30.952 31.823 -0.280 0.000 0.646 499 V HN 0.414 nan 8.190 nan 0.000 0.447 500 W N -0.016 121.385 121.300 0.169 0.000 2.363 500 W HA -0.130 4.486 4.660 -0.074 0.000 0.296 500 W C 2.746 179.469 176.519 0.341 0.000 1.212 500 W CA 1.551 59.037 57.345 0.235 0.000 1.260 500 W CB -0.321 29.271 29.460 0.221 0.000 1.131 500 W HN 0.054 nan 8.180 nan 0.000 0.530 501 R N -0.300 120.536 120.500 0.560 0.000 2.081 501 R HA -0.224 4.070 4.340 -0.078 0.000 0.235 501 R C 2.040 178.479 176.300 0.232 0.000 1.131 501 R CA 2.100 58.504 56.100 0.507 0.000 0.960 501 R CB -0.691 29.881 30.300 0.454 0.000 0.856 501 R HN 0.258 nan 8.270 nan 0.000 0.436 502 H N 0.314 119.448 119.070 0.106 0.000 2.290 502 H HA -0.065 4.444 4.556 -0.078 0.000 0.298 502 H C 2.105 177.422 175.328 -0.018 0.000 1.087 502 H CA 2.341 58.396 56.048 0.013 0.000 1.291 502 H CB 0.109 29.862 29.762 -0.014 0.000 1.369 502 H HN 0.133 nan 8.280 nan 0.000 0.492 503 R N -0.204 120.344 120.500 0.079 0.000 2.091 503 R HA -0.121 4.172 4.340 -0.078 0.000 0.238 503 R C 2.540 178.803 176.300 -0.063 0.000 1.136 503 R CA 1.057 57.158 56.100 0.002 0.000 0.959 503 R CB -0.393 29.938 30.300 0.051 0.000 0.856 503 R HN 0.404 nan 8.270 nan 0.000 0.437 504 A N 1.160 123.982 122.820 0.003 0.000 1.972 504 A HA -0.170 4.103 4.320 -0.078 0.000 0.219 504 A C 2.087 179.415 177.584 -0.426 0.000 1.169 504 A CA 1.210 53.108 52.037 -0.233 0.000 0.635 504 A CB -0.311 18.595 19.000 -0.157 0.000 0.810 504 A HN 0.211 nan 8.150 nan 0.000 0.446 505 R N -0.585 119.722 120.500 -0.323 0.000 2.096 505 R HA -0.096 4.197 4.340 -0.078 0.000 0.235 505 R C 2.668 178.790 176.300 -0.296 0.000 1.127 505 R CA 1.478 57.391 56.100 -0.312 0.000 0.968 505 R CB -0.351 29.786 30.300 -0.272 0.000 0.861 505 R HN 0.582 nan 8.270 nan 0.000 0.440 506 S N 0.090 115.614 115.700 -0.294 0.000 2.338 506 S HA -0.107 4.316 4.470 -0.078 0.000 0.218 506 S C 2.044 176.504 174.600 -0.234 0.000 1.032 506 S CA 1.392 59.450 58.200 -0.236 0.000 0.999 506 S CB -0.262 62.817 63.200 -0.202 0.000 0.905 506 S HN 0.108 nan 8.310 nan 0.000 0.439 507 V N 2.837 122.579 119.914 -0.287 0.000 2.282 507 V HA -0.227 3.846 4.120 -0.078 0.000 0.249 507 V C 2.780 178.615 176.094 -0.431 0.000 1.057 507 V CA 2.459 64.546 62.300 -0.356 0.000 1.032 507 V CB -0.966 30.554 31.823 -0.505 0.000 0.645 507 V HN 0.526 nan 8.190 nan 0.000 0.447 508 R N 0.145 120.316 120.500 -0.548 0.000 2.080 508 R HA -0.221 4.072 4.340 -0.078 0.000 0.236 508 R C 2.356 178.533 176.300 -0.205 0.000 1.137 508 R CA 1.988 57.862 56.100 -0.376 0.000 0.943 508 R CB -0.578 29.531 30.300 -0.318 0.000 0.846 508 R HN 0.483 nan 8.270 nan 0.000 0.431 509 A N 1.010 123.716 122.820 -0.190 0.000 1.883 509 A HA -0.211 4.062 4.320 -0.078 0.000 0.217 509 A C 2.232 179.758 177.584 -0.097 0.000 1.186 509 A CA 1.790 53.750 52.037 -0.127 0.000 0.624 509 A CB -0.537 18.390 19.000 -0.122 0.000 0.822 509 A HN 0.410 nan 8.150 nan 0.000 0.444 510 R N -0.495 119.941 120.500 -0.105 0.000 2.083 510 R HA -0.099 4.194 4.340 -0.078 0.000 0.237 510 R C 2.116 178.396 176.300 -0.034 0.000 1.137 510 R CA 1.674 57.735 56.100 -0.064 0.000 0.951 510 R CB -0.636 29.627 30.300 -0.063 0.000 0.851 510 R HN 0.542 nan 8.270 nan 0.000 0.434 511 L N 0.529 121.730 121.223 -0.038 0.000 2.043 511 L HA -0.248 4.045 4.340 -0.078 0.000 0.212 511 L C 2.367 179.238 176.870 0.002 0.000 1.075 511 L CA 1.372 56.218 54.840 0.009 0.000 0.752 511 L CB -0.556 41.511 42.059 0.015 0.000 0.891 511 L HN 0.240 nan 8.230 nan 0.000 0.432 512 L N -1.065 120.143 121.223 -0.025 0.000 2.083 512 L HA -0.179 4.115 4.340 -0.078 0.000 0.209 512 L C 2.493 179.355 176.870 -0.014 0.000 1.083 512 L CA 0.790 55.618 54.840 -0.020 0.000 0.752 512 L CB -0.504 41.533 42.059 -0.038 0.000 0.899 512 L HN 0.150 nan 8.230 nan 0.000 0.433 513 S N -0.598 115.091 115.700 -0.019 0.000 2.571 513 S HA -0.153 4.270 4.470 -0.078 0.000 0.245 513 S C 1.593 176.193 174.600 -0.000 0.000 0.976 513 S CA 0.934 59.126 58.200 -0.013 0.000 0.954 513 S CB -0.156 63.033 63.200 -0.018 0.000 0.756 513 S HN 0.518 nan 8.310 nan 0.000 0.535 514 Q N -0.891 118.914 119.800 0.009 0.000 2.245 514 Q HA 0.306 4.599 4.340 -0.078 0.000 0.250 514 Q C 1.142 177.155 176.000 0.022 0.000 0.830 514 Q CA 0.292 56.107 55.803 0.020 0.000 0.950 514 Q CB 0.830 29.589 28.738 0.035 0.000 1.124 514 Q HN 0.446 nan 8.270 nan 0.000 0.502 515 G N 1.115 109.926 108.800 0.018 0.000 2.698 515 G HA2 -0.184 3.729 3.960 -0.078 0.000 0.233 515 G HA3 -0.184 3.729 3.960 -0.078 0.000 0.233 515 G C 0.510 175.426 174.900 0.026 0.000 1.352 515 G CA -0.079 45.032 45.100 0.018 0.000 0.879 515 G HN 0.653 nan 8.290 nan 0.000 0.567 516 G N -0.754 108.059 108.800 0.021 0.000 2.568 516 G HA2 -0.256 3.657 3.960 -0.078 0.000 0.334 516 G HA3 -0.256 3.657 3.960 -0.078 0.000 0.334 516 G C 1.202 176.118 174.900 0.026 0.000 1.348 516 G CA 1.829 46.942 45.100 0.022 0.000 0.949 516 G HN 1.561 nan 8.290 nan 0.000 0.532 517 R N 0.008 120.527 120.500 0.031 0.000 2.117 517 R HA 0.006 4.299 4.340 -0.078 0.000 0.243 517 R C 3.222 179.559 176.300 0.062 0.000 1.143 517 R CA 2.094 58.215 56.100 0.037 0.000 0.968 517 R CB -0.622 29.707 30.300 0.049 0.000 0.863 517 R HN 0.669 nan 8.270 nan 0.000 0.444 518 A N 1.112 123.981 122.820 0.081 0.000 1.940 518 A HA -0.156 4.117 4.320 -0.078 0.000 0.219 518 A C 2.355 179.979 177.584 0.067 0.000 1.176 518 A CA 1.811 53.911 52.037 0.105 0.000 0.631 518 A CB -0.682 18.381 19.000 0.104 0.000 0.814 518 A HN 0.419 nan 8.150 nan 0.000 0.446 519 A N -1.235 121.611 122.820 0.044 0.000 1.929 519 A HA -0.007 4.266 4.320 -0.078 0.000 0.216 519 A C 2.280 179.888 177.584 0.040 0.000 1.176 519 A CA 2.082 54.138 52.037 0.031 0.000 0.628 519 A CB -1.167 17.847 19.000 0.023 0.000 0.816 519 A HN 0.425 nan 8.150 nan 0.000 0.444 520 T N -0.364 114.215 114.554 0.042 0.000 2.652 520 T HA -0.236 4.067 4.350 -0.078 0.000 0.267 520 T C 1.919 176.639 174.700 0.032 0.000 1.039 520 T CA 1.707 63.838 62.100 0.052 0.000 1.153 520 T CB -0.833 68.002 68.868 -0.055 0.000 0.863 520 T HN 0.568 nan 8.240 nan 0.000 0.428 521 C N 1.339 120.629 119.300 -0.017 0.000 2.385 521 C HA -0.074 4.339 4.460 -0.078 0.000 0.275 521 C C 3.105 178.061 174.990 -0.056 0.000 1.207 521 C CA 0.713 59.673 59.018 -0.096 0.000 1.760 521 C CB -1.623 26.055 27.740 -0.104 0.000 2.051 521 C HN 0.768 nan 8.230 nan 0.000 0.467 522 G N -0.225 108.590 108.800 0.025 0.000 2.421 522 G HA2 -0.265 3.649 3.960 -0.078 0.000 0.216 522 G HA3 -0.265 3.649 3.960 -0.078 0.000 0.216 522 G C 1.631 176.550 174.900 0.032 0.000 1.171 522 G CA 1.145 46.291 45.100 0.076 0.000 0.775 522 G HN 0.650 nan 8.290 nan 0.000 0.543 523 K N -0.888 119.513 120.400 0.001 0.000 2.025 523 K HA -0.080 4.193 4.320 -0.078 0.000 0.207 523 K C 2.248 178.717 176.600 -0.218 0.000 1.049 523 K CA 1.180 57.419 56.287 -0.080 0.000 0.933 523 K CB -0.252 32.230 32.500 -0.031 0.000 0.714 523 K HN 0.382 nan 8.250 nan 0.000 0.438 524 Y N 0.825 120.924 120.300 -0.335 0.000 2.231 524 Y HA 0.016 4.520 4.550 -0.078 0.000 0.294 524 Y C 2.040 177.563 175.900 -0.628 0.000 1.120 524 Y CA 0.695 58.404 58.100 -0.651 0.000 1.141 524 Y CB -0.195 37.596 38.460 -1.114 0.000 1.022 524 Y HN -0.050 nan 8.280 nan 0.000 0.523 525 L N -1.819 119.188 121.223 -0.361 0.000 2.141 525 L HA -0.158 4.135 4.340 -0.078 0.000 0.209 525 L C 0.754 177.308 176.870 -0.526 0.000 1.094 525 L CA 1.377 55.952 54.840 -0.442 0.000 0.763 525 L CB -0.401 41.219 42.059 -0.731 0.000 0.908 525 L HN 0.142 nan 8.230 nan 0.000 0.437 526 F N -1.356 118.505 119.950 -0.149 0.000 2.735 526 F HA 0.178 4.664 4.527 -0.068 0.000 0.304 526 F C 1.524 176.997 175.800 -0.546 0.000 1.119 526 F CA -0.438 57.281 58.000 -0.469 0.000 1.280 526 F CB -0.566 38.166 39.000 -0.448 0.000 0.994 526 F HN -0.074 nan 8.300 nan 0.000 0.520 527 N N 0.953 119.552 118.700 -0.168 0.000 2.364 527 N HA -0.192 4.501 4.740 -0.078 0.000 0.183 527 N C 1.986 177.464 175.510 -0.054 0.000 1.022 527 N CA 1.574 54.553 53.050 -0.119 0.000 0.883 527 N CB -0.145 38.290 38.487 -0.088 0.000 0.965 527 N HN 0.517 nan 8.380 nan 0.000 0.438 528 W N -0.849 120.484 121.300 0.055 0.000 2.525 528 W HA 0.177 4.786 4.660 -0.084 0.000 0.259 528 W C 1.249 177.818 176.519 0.084 0.000 1.253 528 W CA 0.612 57.999 57.345 0.071 0.000 1.262 528 W CB -0.706 28.811 29.460 0.094 0.000 1.122 528 W HN 0.052 nan 8.180 nan 0.000 0.607 529 A N 1.548 124.051 122.820 -0.529 0.000 2.081 529 A HA 0.179 4.453 4.320 -0.078 0.000 0.214 529 A C 1.187 178.640 177.584 -0.218 0.000 1.158 529 A CA 0.904 52.608 52.037 -0.555 0.000 0.724 529 A CB -0.856 17.523 19.000 -1.034 0.000 0.826 529 A HN 0.074 nan 8.150 nan 0.000 0.463 530 V N -3.444 116.367 119.914 -0.172 0.000 2.785 530 V HA 0.686 4.759 4.120 -0.078 0.000 0.300 530 V C 1.459 177.526 176.094 -0.045 0.000 1.062 530 V CA -0.106 62.133 62.300 -0.102 0.000 1.029 530 V CB 0.630 32.389 31.823 -0.106 0.000 1.024 530 V HN 0.396 nan 8.190 nan 0.000 0.477 531 K N 1.627 122.006 120.400 -0.035 0.000 2.057 531 K HA 0.014 4.287 4.320 -0.078 0.000 0.207 531 K C 1.175 177.759 176.600 -0.027 0.000 1.049 531 K CA 1.969 58.244 56.287 -0.018 0.000 0.931 531 K CB -0.783 31.707 32.500 -0.016 0.000 0.714 531 K HN 0.847 nan 8.250 nan 0.000 0.440 532 T N 2.239 116.771 114.554 -0.037 0.000 2.893 532 T HA 0.403 4.706 4.350 -0.078 0.000 0.324 532 T C -0.868 173.803 174.700 -0.049 0.000 1.082 532 T CA -0.704 61.373 62.100 -0.039 0.000 0.983 532 T CB 1.095 69.942 68.868 -0.035 0.000 1.005 532 T HN 0.234 nan 8.240 nan 0.000 0.475 533 K N 2.700 123.072 120.400 -0.047 0.000 2.485 533 K HA 0.224 4.497 4.320 -0.078 0.000 0.277 533 K C 0.346 176.907 176.600 -0.065 0.000 0.990 533 K CA -0.053 56.200 56.287 -0.055 0.000 0.994 533 K CB 0.197 32.674 32.500 -0.039 0.000 0.906 533 K HN 0.497 nan 8.250 nan 0.000 0.488 534 L N 1.483 122.651 121.223 -0.092 0.000 2.418 534 L HA 0.301 4.595 4.340 -0.078 0.000 0.265 534 L C 0.906 177.712 176.870 -0.106 0.000 1.143 534 L CA -0.973 53.806 54.840 -0.102 0.000 0.809 534 L CB 0.206 42.184 42.059 -0.134 0.000 1.124 534 L HN 0.583 nan 8.230 nan 0.000 0.456 535 K N 3.855 124.206 120.400 -0.082 0.000 2.436 535 K HA 0.349 4.622 4.320 -0.078 0.000 0.282 535 K C -0.539 175.992 176.600 -0.116 0.000 1.044 535 K CA 0.179 56.426 56.287 -0.067 0.000 1.028 535 K CB -0.555 31.925 32.500 -0.034 0.000 0.919 535 K HN 0.519 nan 8.250 nan 0.000 0.474 536 L N 3.449 124.601 121.223 -0.119 0.000 2.272 536 L HA 0.518 4.811 4.340 -0.078 0.000 0.289 536 L C 0.702 177.595 176.870 0.038 0.000 1.032 536 L CA -0.749 53.976 54.840 -0.192 0.000 0.810 536 L CB 1.754 43.661 42.059 -0.253 0.000 1.205 536 L HN 0.984 nan 8.230 nan 0.000 0.422 537 T N 0.519 115.159 114.554 0.143 0.000 2.901 537 T HA 0.619 4.922 4.350 -0.078 0.000 0.293 537 T C -2.763 172.080 174.700 0.239 0.000 1.084 537 T CA -2.244 59.955 62.100 0.166 0.000 1.008 537 T CB 1.803 70.728 68.868 0.095 0.000 1.170 537 T HN 0.160 nan 8.240 nan 0.000 0.509 538 P HA 0.223 nan 4.420 nan 0.000 0.265 538 P C -0.202 177.133 177.300 0.060 0.000 1.187 538 P CA -0.201 62.966 63.100 0.111 0.000 0.766 538 P CB 0.236 31.975 31.700 0.065 0.000 0.820 549 G N 0.465 109.298 108.800 0.055 0.000 3.316 549 G HA2 0.237 4.150 3.960 -0.078 0.000 0.255 549 G HA3 0.237 4.150 3.960 -0.078 0.000 0.255 549 G C 0.442 175.409 174.900 0.112 0.000 0.880 549 G CA -0.137 44.999 45.100 0.060 0.000 1.956 549 G HN 0.548 nan 8.290 nan 0.000 0.634 550 W N 0.484 121.603 121.300 -0.302 0.000 2.539 550 W HA 0.341 4.990 4.660 -0.018 0.000 0.281 550 W C 0.272 176.407 176.519 -0.641 0.000 1.220 550 W CA 0.012 56.987 57.345 -0.615 0.000 1.332 550 W CB 0.126 28.911 29.460 -1.126 0.000 1.095 550 W HN 0.251 nan 8.180 nan 0.000 0.571 551 F N -0.106 120.025 119.950 0.301 0.000 2.449 551 F HA 0.322 4.778 4.527 -0.119 0.000 0.344 551 F C 0.547 176.482 175.800 0.224 0.000 1.180 551 F CA -0.732 57.442 58.000 0.290 0.000 1.209 551 F CB -0.096 39.041 39.000 0.229 0.000 1.440 551 F HN -0.395 nan 8.300 nan 0.000 0.526 552 V N 0.267 120.385 119.914 0.339 0.000 2.911 552 V HA 0.624 4.697 4.120 -0.078 0.000 0.237 552 V C 0.822 177.075 176.094 0.265 0.000 1.156 552 V CA 0.626 63.075 62.300 0.247 0.000 1.180 552 V CB 0.488 32.425 31.823 0.190 0.000 0.932 552 V HN 0.480 nan 8.190 nan 0.000 0.483 553 A N -0.719 122.240 122.820 0.233 0.000 2.609 553 A HA 0.770 5.043 4.320 -0.078 0.000 0.291 553 A C -0.291 177.051 177.584 -0.403 0.000 1.096 553 A CA 0.108 52.148 52.037 0.005 0.000 0.684 553 A CB 1.097 19.959 19.000 -0.230 0.000 1.282 553 A HN 0.385 nan 8.150 nan 0.000 0.412 554 G N -1.227 107.053 108.800 -0.867 0.000 2.425 554 G HA2 0.548 4.461 3.960 -0.078 0.000 0.302 554 G HA3 0.548 4.461 3.960 -0.078 0.000 0.302 554 G C -0.899 173.329 174.900 -1.120 0.000 1.159 554 G CA -0.144 44.127 45.100 -1.382 0.000 0.865 554 G HN 0.648 nan 8.290 nan 0.000 0.515 555 Y N 0.292 120.386 120.300 -0.344 0.000 2.777 555 Y HA 0.290 4.791 4.550 -0.082 0.000 0.248 555 Y C 1.165 176.981 175.900 -0.139 0.000 1.127 555 Y CA -0.811 57.181 58.100 -0.181 0.000 1.149 555 Y CB 0.446 38.823 38.460 -0.138 0.000 1.230 555 Y HN 0.508 nan 8.280 nan 0.000 0.586 556 S N 0.890 116.554 115.700 -0.061 0.000 2.544 556 S HA 0.325 4.748 4.470 -0.078 0.000 0.290 556 S C 1.443 176.063 174.600 0.033 0.000 1.276 556 S CA 1.407 59.606 58.200 -0.002 0.000 1.075 556 S CB 0.052 63.254 63.200 0.003 0.000 0.849 556 S HN 1.110 nan 8.310 nan 0.000 0.494 557 G N 3.521 112.344 108.800 0.038 0.000 2.168 557 G HA2 -0.227 3.686 3.960 -0.078 0.000 0.263 557 G HA3 -0.227 3.686 3.960 -0.078 0.000 0.263 557 G C 0.770 175.703 174.900 0.055 0.000 0.977 557 G CA 0.407 45.536 45.100 0.049 0.000 0.659 557 G HN 1.355 nan 8.290 nan 0.000 0.533 558 G N -0.318 108.515 108.800 0.056 0.000 3.042 558 G HA2 0.383 4.296 3.960 -0.078 0.000 0.212 558 G HA3 0.383 4.296 3.960 -0.078 0.000 0.212 558 G C 0.479 175.390 174.900 0.018 0.000 1.166 558 G CA 1.070 46.218 45.100 0.080 0.000 0.767 558 G HN 1.189 nan 8.290 nan 0.000 0.546 559 D N -0.337 120.042 120.400 -0.034 0.000 2.697 559 D HA -0.167 4.426 4.640 -0.078 0.000 0.238 559 D C -0.209 176.011 176.300 -0.133 0.000 1.152 559 D CA 0.397 54.350 54.000 -0.078 0.000 0.666 559 D CB -1.167 39.605 40.800 -0.046 0.000 1.037 559 D HN 0.114 nan 8.370 nan 0.000 0.423 560 I N 1.543 121.984 120.570 -0.215 0.000 2.465 560 I HA 0.353 4.476 4.170 -0.078 0.000 0.291 560 I C -0.327 175.518 176.117 -0.453 0.000 1.014 560 I CA -0.813 60.240 61.300 -0.412 0.000 1.093 560 I CB 1.479 39.059 38.000 -0.700 0.000 1.267 560 I HN 0.125 nan 8.210 nan 0.000 0.431 561 Y N 6.053 126.006 120.300 -0.577 0.000 2.361 561 Y HA 0.503 5.010 4.550 -0.072 0.000 0.337 561 Y C -0.736 174.901 175.900 -0.439 0.000 0.965 561 Y CA -0.301 57.506 58.100 -0.489 0.000 1.091 561 Y CB 1.287 39.562 38.460 -0.309 0.000 1.182 561 Y HN 0.630 nan 8.280 nan 0.000 0.450 562 H N 0.000 118.490 119.070 -0.967 0.000 2.539 562 H HA 0.000 4.510 4.556 -0.076 0.000 0.296 562 H CA 0.000 55.654 56.048 -0.657 0.000 1.023 562 H CB 0.000 29.355 29.762 -0.679 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496