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 2ch2_1_D DATA FIRST_RESID 3 DATA SEQUENCE FTPPPASLRN PLIIPEKIMM GPGPSNCSKR VLTAMTNTVL SNFHAELFRT DATA SEQUENCE MDEVKDGLRY IFQTENRATM CVSGSAHAGM EAMLSNLLEE GDRVLIAVNG DATA SEQUENCE IWAERAVEMS ERYGADVRTI EGPPDRPFSL ETLARAIELH QPKCLFLTHG DATA SEQUENCE DSSSGLLQPL EGVGQICHQH DCLLIVDAVA SLCGVPFYMD KWEIDAVYTG DATA SEQUENCE AQXVLGAPPG ITPISISPKA LDVIRNRRTK SKVFYWDLLL LGNYWGCYDE DATA SEQUENCE PKRYHHTVAS NLIFALREAL AQIAEEGLEN QIKRRIECAQ ILYEGLGKMG DATA SEQUENCE LDIFVKDPRH RLPTVTGIMI PKGVDWWKVS QYAMNNFSLE VQGGLGPTFG DATA SEQUENCE KAWRVGIMGE CSTVQKIQFY LYGFKESLKA THPDYIF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.001 58.000 0.001 0.000 1.383 3 F CB 0.000 39.001 39.000 0.001 0.000 1.145 4 T N 1.320 115.981 114.554 0.179 0.000 2.871 4 T HA 0.309 4.648 4.350 -0.017 0.000 0.296 4 T C -1.950 172.807 174.700 0.096 0.000 0.998 4 T CA -1.031 61.131 62.100 0.104 0.000 1.162 4 T CB 0.414 69.323 68.868 0.067 0.000 0.947 4 T HN 0.135 nan 8.240 nan 0.000 0.536 5 P HA 0.143 nan 4.420 nan 0.000 0.266 5 P C -1.920 175.398 177.300 0.031 0.000 1.186 5 P CA -0.831 62.297 63.100 0.048 0.000 0.767 5 P CB -0.394 31.327 31.700 0.035 0.000 0.820 6 P HA 0.151 nan 4.420 nan 0.000 0.269 6 P C -2.355 174.949 177.300 0.007 0.000 1.209 6 P CA -0.869 62.232 63.100 0.001 0.000 0.776 6 P CB -0.625 31.069 31.700 -0.009 0.000 0.876 7 P HA 0.200 nan 4.420 nan 0.000 0.278 7 P C 0.329 177.633 177.300 0.007 0.000 1.238 7 P CA -0.432 62.673 63.100 0.008 0.000 0.794 7 P CB 0.952 32.657 31.700 0.009 0.000 0.955 8 A N 2.408 125.233 122.820 0.009 0.000 1.968 8 A HA -0.123 4.186 4.320 -0.017 0.000 0.217 8 A C 2.138 179.727 177.584 0.008 0.000 1.169 8 A CA 1.664 53.706 52.037 0.008 0.000 0.638 8 A CB -1.394 17.611 19.000 0.009 0.000 0.812 8 A HN 0.659 nan 8.150 nan 0.000 0.446 9 S N 0.242 115.947 115.700 0.010 0.000 2.419 9 S HA -0.098 4.361 4.470 -0.017 0.000 0.235 9 S C 1.548 176.154 174.600 0.010 0.000 1.019 9 S CA 1.428 59.635 58.200 0.011 0.000 0.982 9 S CB -0.667 62.541 63.200 0.013 0.000 0.789 9 S HN 0.458 nan 8.310 nan 0.000 0.490 10 L N 0.243 121.471 121.223 0.008 0.000 2.610 10 L HA 0.214 4.544 4.340 -0.017 0.000 0.232 10 L C 2.750 179.623 176.870 0.005 0.000 1.149 10 L CA 0.263 55.107 54.840 0.006 0.000 0.872 10 L CB -0.253 41.808 42.059 0.003 0.000 0.992 10 L HN 0.267 nan 8.230 nan 0.000 0.447 11 R N -0.353 120.150 120.500 0.006 0.000 2.200 11 R HA 0.047 4.376 4.340 -0.017 0.000 0.208 11 R C 0.221 176.525 176.300 0.006 0.000 1.033 11 R CA 0.063 56.166 56.100 0.005 0.000 1.000 11 R CB 0.181 30.484 30.300 0.005 0.000 0.906 11 R HN 0.381 nan 8.270 nan 0.000 0.462 12 N N 1.709 120.414 118.700 0.008 0.000 2.513 12 N HA 0.169 4.899 4.740 -0.017 0.000 0.274 12 N C -2.322 173.193 175.510 0.009 0.000 1.189 12 N CA -1.131 51.924 53.050 0.009 0.000 0.975 12 N CB 0.250 38.743 38.487 0.010 0.000 1.157 12 N HN -0.090 nan 8.380 nan 0.000 0.465 13 P HA 0.100 nan 4.420 nan 0.000 0.272 13 P C -0.262 177.046 177.300 0.013 0.000 1.240 13 P CA -0.557 62.549 63.100 0.010 0.000 0.791 13 P CB 0.495 32.201 31.700 0.009 0.000 0.978 14 L N 2.308 123.539 121.223 0.014 0.000 2.313 14 L HA 0.342 4.672 4.340 -0.017 0.000 0.282 14 L C -0.764 176.116 176.870 0.018 0.000 1.092 14 L CA 0.325 55.175 54.840 0.018 0.000 0.831 14 L CB -0.473 41.597 42.059 0.019 0.000 1.159 14 L HN 0.190 nan 8.230 nan 0.000 0.442 15 I N 6.695 127.277 120.570 0.019 0.000 2.410 15 I HA 0.378 4.538 4.170 -0.017 0.000 0.286 15 I C -0.835 175.296 176.117 0.022 0.000 1.009 15 I CA -0.398 60.913 61.300 0.018 0.000 1.111 15 I CB 1.482 39.491 38.000 0.015 0.000 1.262 15 I HN 0.374 nan 8.210 nan 0.000 0.443 16 I N 7.686 128.270 120.570 0.024 0.000 2.382 16 I HA 0.407 4.567 4.170 -0.017 0.000 0.286 16 I C -1.811 174.322 176.117 0.026 0.000 1.002 16 I CA -1.902 59.415 61.300 0.028 0.000 1.135 16 I CB 1.028 39.048 38.000 0.033 0.000 1.288 16 I HN 0.397 nan 8.210 nan 0.000 0.448 17 P HA 0.348 nan 4.420 nan 0.000 0.276 17 P C -0.398 176.919 177.300 0.028 0.000 1.244 17 P CA -0.457 62.656 63.100 0.023 0.000 0.801 17 P CB 1.367 33.079 31.700 0.021 0.000 1.006 18 E N 0.688 120.902 120.200 0.024 0.000 2.331 18 E HA 0.253 4.593 4.350 -0.017 0.000 0.272 18 E C -0.230 176.393 176.600 0.039 0.000 1.036 18 E CA -0.199 56.218 56.400 0.028 0.000 0.864 18 E CB 0.721 30.431 29.700 0.017 0.000 1.035 18 E HN 0.276 nan 8.360 nan 0.000 0.408 19 K N 2.247 122.677 120.400 0.050 0.000 2.477 19 K HA 0.428 4.737 4.320 -0.017 0.000 0.255 19 K C -0.850 175.800 176.600 0.082 0.000 0.952 19 K CA -0.758 55.572 56.287 0.072 0.000 0.826 19 K CB 1.754 34.302 32.500 0.079 0.000 1.331 19 K HN 0.403 nan 8.250 nan 0.000 0.437 20 I N 3.489 124.130 120.570 0.118 0.000 2.269 20 I HA 0.126 4.286 4.170 -0.017 0.000 0.293 20 I C -0.014 176.200 176.117 0.162 0.000 1.106 20 I CA -0.284 61.098 61.300 0.136 0.000 1.248 20 I CB 0.356 38.469 38.000 0.188 0.000 1.444 20 I HN 0.343 nan 8.210 nan 0.000 0.497 21 M N 7.687 127.361 119.600 0.123 0.000 2.821 21 M HA 0.193 4.663 4.480 -0.017 0.000 0.305 21 M C 0.212 176.586 176.300 0.123 0.000 1.466 21 M CA 0.732 56.105 55.300 0.123 0.000 1.526 21 M CB -0.278 32.378 32.600 0.094 0.000 1.321 21 M HN 0.614 nan 8.290 nan 0.000 0.492 22 M N 0.887 120.590 119.600 0.172 0.000 2.771 22 M HA 0.253 4.723 4.480 -0.017 0.000 0.341 22 M C 0.984 177.348 176.300 0.107 0.000 1.226 22 M CA -0.308 55.067 55.300 0.125 0.000 0.955 22 M CB 0.550 33.249 32.600 0.164 0.000 1.318 22 M HN 0.609 nan 8.290 nan 0.000 0.514 23 G N 1.321 110.201 108.800 0.133 0.000 2.563 23 G HA2 0.330 4.280 3.960 -0.017 0.000 0.283 23 G HA3 0.330 4.280 3.960 -0.017 0.000 0.283 23 G C -2.318 172.628 174.900 0.076 0.000 1.309 23 G CA -0.868 44.307 45.100 0.126 0.000 1.022 23 G HN 0.123 nan 8.290 nan 0.000 0.501 24 P HA 0.280 nan 4.420 nan 0.000 0.236 24 P C 0.231 177.581 177.300 0.084 0.000 1.709 24 P CA 0.445 63.587 63.100 0.070 0.000 0.942 24 P CB 0.091 31.844 31.700 0.088 0.000 1.615 25 G N 1.160 110.011 108.800 0.084 0.000 2.535 25 G HA2 0.056 4.006 3.960 -0.017 0.000 0.662 25 G HA3 0.056 4.006 3.960 -0.017 0.000 0.662 25 G C -3.347 171.615 174.900 0.103 0.000 1.417 25 G CA -0.985 44.163 45.100 0.081 0.000 0.866 25 G HN 0.016 nan 8.290 nan 0.000 0.647 26 P HA 0.536 nan 4.420 nan 0.000 0.277 26 P C 0.443 177.782 177.300 0.064 0.000 1.240 26 P CA -0.164 62.978 63.100 0.070 0.000 0.798 26 P CB 1.470 33.212 31.700 0.071 0.000 0.979 27 S N 1.112 116.840 115.700 0.047 0.000 2.707 27 S HA 0.286 4.746 4.470 -0.017 0.000 0.276 27 S C 0.315 174.940 174.600 0.042 0.000 1.179 27 S CA -0.903 57.322 58.200 0.042 0.000 0.992 27 S CB 0.236 63.450 63.200 0.023 0.000 1.030 27 S HN 0.369 nan 8.310 nan 0.000 0.554 28 N N 0.432 119.155 118.700 0.040 0.000 2.475 28 N HA 0.209 4.938 4.740 -0.017 0.000 0.267 28 N C -0.654 174.871 175.510 0.026 0.000 1.169 28 N CA -0.019 53.053 53.050 0.035 0.000 0.947 28 N CB 0.371 38.878 38.487 0.034 0.000 1.061 28 N HN 0.537 nan 8.380 nan 0.000 0.466 29 C N 1.487 120.804 119.300 0.027 0.000 2.401 29 C HA 0.298 4.748 4.460 -0.017 0.000 0.365 29 C C 1.256 176.258 174.990 0.020 0.000 1.250 29 C CA -0.987 58.045 59.018 0.024 0.000 2.131 29 C CB 0.291 28.050 27.740 0.031 0.000 2.445 29 C HN 0.723 nan 8.230 nan 0.000 0.550 30 S N 2.714 118.424 115.700 0.016 0.000 2.572 30 S HA 0.071 4.531 4.470 -0.017 0.000 0.279 30 S C 1.198 175.807 174.600 0.015 0.000 1.341 30 S CA -0.296 57.911 58.200 0.012 0.000 1.043 30 S CB 0.534 63.740 63.200 0.009 0.000 0.887 30 S HN 0.890 nan 8.310 nan 0.000 0.516 31 K N 1.957 122.364 120.400 0.011 0.000 2.127 31 K HA -0.271 4.039 4.320 -0.017 0.000 0.208 31 K C 2.188 178.796 176.600 0.014 0.000 1.047 31 K CA 1.810 58.103 56.287 0.011 0.000 0.927 31 K CB -0.264 32.239 32.500 0.005 0.000 0.716 31 K HN 0.820 nan 8.250 nan 0.000 0.450 32 R N 0.403 120.910 120.500 0.012 0.000 2.075 32 R HA -0.083 4.247 4.340 -0.017 0.000 0.232 32 R C 2.200 178.514 176.300 0.024 0.000 1.126 32 R CA 1.304 57.411 56.100 0.012 0.000 0.963 32 R CB -0.165 30.140 30.300 0.008 0.000 0.858 32 R HN 0.073 nan 8.270 nan 0.000 0.435 33 V N 1.587 121.518 119.914 0.029 0.000 2.261 33 V HA -0.248 3.861 4.120 -0.017 0.000 0.246 33 V C 2.467 178.592 176.094 0.051 0.000 1.047 33 V CA 1.772 64.097 62.300 0.042 0.000 1.015 33 V CB -0.417 31.428 31.823 0.036 0.000 0.642 33 V HN 0.335 nan 8.190 nan 0.000 0.446 34 L N 0.498 121.746 121.223 0.042 0.000 2.013 34 L HA -0.228 4.101 4.340 -0.017 0.000 0.212 34 L C 2.785 179.685 176.870 0.049 0.000 1.073 34 L CA 2.373 57.240 54.840 0.045 0.000 0.753 34 L CB -1.105 40.975 42.059 0.035 0.000 0.890 34 L HN 0.613 nan 8.230 nan 0.000 0.432 35 T N -2.960 111.616 114.554 0.037 0.000 2.995 35 T HA -0.034 4.306 4.350 -0.017 0.000 0.269 35 T C 1.827 176.551 174.700 0.040 0.000 1.091 35 T CA 0.723 62.843 62.100 0.032 0.000 1.128 35 T CB -0.247 68.630 68.868 0.015 0.000 0.891 35 T HN 0.310 nan 8.240 nan 0.000 0.492 36 A N 1.465 124.317 122.820 0.053 0.000 2.070 36 A HA 0.141 4.450 4.320 -0.017 0.000 0.220 36 A C 2.395 180.073 177.584 0.156 0.000 1.159 36 A CA 1.294 53.374 52.037 0.071 0.000 0.656 36 A CB -0.836 18.224 19.000 0.099 0.000 0.800 36 A HN 0.582 nan 8.150 nan 0.000 0.453 37 M N -0.197 119.494 119.600 0.151 0.000 2.394 37 M HA -0.090 4.379 4.480 -0.017 0.000 0.264 37 M C 1.965 178.365 176.300 0.166 0.000 1.073 37 M CA 1.626 57.036 55.300 0.183 0.000 1.111 37 M CB -0.374 32.296 32.600 0.117 0.000 1.401 37 M HN 0.650 nan 8.290 nan 0.000 0.448 38 T N -2.206 112.411 114.554 0.104 0.000 3.148 38 T HA 0.089 4.429 4.350 -0.017 0.000 0.253 38 T C 0.682 175.419 174.700 0.062 0.000 1.134 38 T CA -0.191 61.954 62.100 0.074 0.000 1.051 38 T CB -0.414 68.479 68.868 0.041 0.000 0.959 38 T HN 0.194 nan 8.240 nan 0.000 0.525 39 N N 2.492 121.228 118.700 0.059 0.000 2.371 39 N HA 0.091 4.821 4.740 -0.017 0.000 0.243 39 N C -0.103 175.464 175.510 0.096 0.000 1.287 39 N CA 0.251 53.281 53.050 -0.034 0.000 0.911 39 N CB 0.595 38.867 38.487 -0.359 0.000 1.142 39 N HN 0.286 nan 8.380 nan 0.000 0.451 40 T N 0.662 115.243 114.554 0.044 0.000 2.908 40 T HA 0.041 4.381 4.350 -0.017 0.000 0.301 40 T C 0.591 175.440 174.700 0.249 0.000 1.019 40 T CA -0.331 61.834 62.100 0.109 0.000 1.152 40 T CB 0.207 69.108 68.868 0.056 0.000 0.966 40 T HN 0.104 nan 8.240 nan 0.000 0.540 41 V N 5.419 125.450 119.914 0.197 0.000 2.529 41 V HA 0.146 4.256 4.120 -0.017 0.000 0.292 41 V C 0.568 176.762 176.094 0.168 0.000 1.028 41 V CA -0.043 62.361 62.300 0.174 0.000 1.074 41 V CB -0.184 31.694 31.823 0.092 0.000 0.958 41 V HN 0.634 nan 8.190 nan 0.000 0.481 42 L N 3.631 124.953 121.223 0.166 0.000 2.334 42 L HA 0.514 4.844 4.340 -0.017 0.000 0.270 42 L C 0.634 177.485 176.870 -0.031 0.000 1.018 42 L CA -0.359 54.594 54.840 0.188 0.000 0.811 42 L CB 1.811 44.033 42.059 0.271 0.000 1.271 42 L HN 0.687 nan 8.230 nan 0.000 0.443 43 S N 0.539 116.053 115.700 -0.309 0.000 2.572 43 S HA 0.046 4.506 4.470 -0.017 0.000 0.279 43 S C 1.114 175.500 174.600 -0.356 0.000 1.341 43 S CA -0.525 57.378 58.200 -0.495 0.000 1.043 43 S CB 0.461 63.048 63.200 -1.021 0.000 0.887 43 S HN 0.646 nan 8.310 nan 0.000 0.516 44 N N 2.614 121.206 118.700 -0.181 0.000 2.258 44 N HA -0.123 4.607 4.740 -0.017 0.000 0.187 44 N C 0.430 175.696 175.510 -0.407 0.000 1.012 44 N CA 1.467 54.431 53.050 -0.144 0.000 0.870 44 N CB -0.382 38.115 38.487 0.017 0.000 0.977 44 N HN 0.701 nan 8.380 nan 0.000 0.434 45 F N -0.129 119.634 119.950 -0.311 0.000 2.639 45 F HA 0.179 4.696 4.527 -0.017 0.000 0.302 45 F C 0.467 176.047 175.800 -0.367 0.000 1.097 45 F CA -0.563 57.222 58.000 -0.359 0.000 1.294 45 F CB -0.086 38.923 39.000 0.015 0.000 1.027 45 F HN -0.122 nan 8.300 nan 0.000 0.550 46 H N 0.201 119.100 119.070 -0.284 0.000 2.848 46 H HA 0.205 4.751 4.556 -0.017 0.000 0.341 46 H C 1.430 176.589 175.328 -0.282 0.000 1.060 46 H CA 0.020 55.955 56.048 -0.188 0.000 1.444 46 H CB 1.041 30.731 29.762 -0.120 0.000 1.446 46 H HN 0.234 nan 8.280 nan 0.000 0.583 47 A N 3.857 126.706 122.820 0.048 0.000 1.986 47 A HA -0.215 4.095 4.320 -0.017 0.000 0.220 47 A C 1.948 179.559 177.584 0.043 0.000 1.171 47 A CA 1.871 53.958 52.037 0.084 0.000 0.640 47 A CB -0.234 18.823 19.000 0.095 0.000 0.811 47 A HN 0.824 nan 8.150 nan 0.000 0.451 48 E N -0.917 119.288 120.200 0.008 0.000 2.230 48 E HA -0.015 4.325 4.350 -0.017 0.000 0.192 48 E C 1.793 178.420 176.600 0.044 0.000 0.987 48 E CA 0.647 57.058 56.400 0.018 0.000 0.841 48 E CB -0.159 29.534 29.700 -0.012 0.000 0.783 48 E HN 0.508 nan 8.360 nan 0.000 0.481 49 L N 0.259 121.476 121.223 -0.009 0.000 2.027 49 L HA -0.059 4.271 4.340 -0.017 0.000 0.206 49 L C 1.856 178.673 176.870 -0.088 0.000 1.074 49 L CA 1.650 56.457 54.840 -0.055 0.000 0.745 49 L CB -0.419 41.517 42.059 -0.206 0.000 0.898 49 L HN 0.087 nan 8.230 nan 0.000 0.433 50 F N -0.270 119.602 119.950 -0.130 0.000 2.126 50 F HA -0.247 4.269 4.527 -0.017 0.000 0.299 50 F C 2.791 178.512 175.800 -0.131 0.000 1.096 50 F CA 1.167 59.038 58.000 -0.214 0.000 1.255 50 F CB -0.300 38.584 39.000 -0.192 0.000 0.997 50 F HN 0.098 nan 8.300 nan 0.000 0.479 51 R N 0.370 120.949 120.500 0.131 0.000 2.083 51 R HA -0.166 4.164 4.340 -0.017 0.000 0.237 51 R C 1.974 178.310 176.300 0.060 0.000 1.137 51 R CA 2.111 58.254 56.100 0.073 0.000 0.951 51 R CB -0.556 29.776 30.300 0.054 0.000 0.851 51 R HN 0.148 nan 8.270 nan 0.000 0.434 52 T N 0.860 115.457 114.554 0.072 0.000 2.821 52 T HA -0.085 4.254 4.350 -0.017 0.000 0.267 52 T C 1.796 176.546 174.700 0.083 0.000 1.046 52 T CA 1.466 63.625 62.100 0.099 0.000 1.139 52 T CB -0.070 68.913 68.868 0.191 0.000 0.871 52 T HN 0.251 nan 8.240 nan 0.000 0.454 53 M N 0.976 120.585 119.600 0.016 0.000 2.213 53 M HA -0.106 4.364 4.480 -0.017 0.000 0.263 53 M C 1.782 178.144 176.300 0.103 0.000 1.062 53 M CA 1.251 56.532 55.300 -0.030 0.000 1.105 53 M CB -0.292 32.072 32.600 -0.393 0.000 1.385 53 M HN 0.090 nan 8.290 nan 0.000 0.417 54 D N 0.251 120.683 120.400 0.054 0.000 2.123 54 D HA -0.106 4.524 4.640 -0.017 0.000 0.200 54 D C 1.812 178.153 176.300 0.068 0.000 0.976 54 D CA 1.133 55.167 54.000 0.057 0.000 0.831 54 D CB -0.246 40.564 40.800 0.018 0.000 0.974 54 D HN 0.418 nan 8.370 nan 0.000 0.469 55 E N 0.366 120.603 120.200 0.061 0.000 2.130 55 E HA -0.134 4.205 4.350 -0.017 0.000 0.196 55 E C 2.192 178.833 176.600 0.070 0.000 0.998 55 E CA 0.629 57.060 56.400 0.052 0.000 0.806 55 E CB 0.086 29.814 29.700 0.046 0.000 0.738 55 E HN 0.083 nan 8.360 nan 0.000 0.459 56 V N 1.378 121.359 119.914 0.113 0.000 2.358 56 V HA -0.236 3.874 4.120 -0.017 0.000 0.246 56 V C 2.125 178.279 176.094 0.099 0.000 1.047 56 V CA 1.647 64.022 62.300 0.125 0.000 1.035 56 V CB -0.296 31.661 31.823 0.223 0.000 0.658 56 V HN 0.187 nan 8.190 nan 0.000 0.452 57 K N -0.330 120.152 120.400 0.136 0.000 2.097 57 K HA -0.174 4.135 4.320 -0.017 0.000 0.206 57 K C 1.863 178.496 176.600 0.056 0.000 1.049 57 K CA 1.559 57.901 56.287 0.091 0.000 0.933 57 K CB -0.270 32.299 32.500 0.114 0.000 0.717 57 K HN 0.485 nan 8.250 nan 0.000 0.442 58 D N 0.232 120.663 120.400 0.052 0.000 2.084 58 D HA -0.118 4.512 4.640 -0.017 0.000 0.194 58 D C 2.001 178.329 176.300 0.047 0.000 0.990 58 D CA 1.425 55.449 54.000 0.040 0.000 0.826 58 D CB -0.646 40.166 40.800 0.020 0.000 0.971 58 D HN 0.304 nan 8.370 nan 0.000 0.453 59 G N 0.936 109.757 108.800 0.035 0.000 2.469 59 G HA2 -0.249 3.700 3.960 -0.017 0.000 0.219 59 G HA3 -0.249 3.700 3.960 -0.017 0.000 0.219 59 G C 1.574 176.473 174.900 -0.001 0.000 1.150 59 G CA 0.535 45.659 45.100 0.041 0.000 0.763 59 G HN 0.153 nan 8.290 nan 0.000 0.561 60 L N 0.295 121.478 121.223 -0.066 0.000 2.056 60 L HA 0.086 4.416 4.340 -0.017 0.000 0.207 60 L C 2.948 179.756 176.870 -0.104 0.000 1.078 60 L CA 1.287 55.996 54.840 -0.218 0.000 0.749 60 L CB -0.852 41.117 42.059 -0.151 0.000 0.901 60 L HN 0.185 nan 8.230 nan 0.000 0.433 61 R N -2.170 118.361 120.500 0.051 0.000 2.096 61 R HA -0.238 4.092 4.340 -0.017 0.000 0.235 61 R C 2.234 178.608 176.300 0.122 0.000 1.127 61 R CA 1.566 57.736 56.100 0.116 0.000 0.968 61 R CB -0.550 29.810 30.300 0.101 0.000 0.861 61 R HN 0.287 nan 8.270 nan 0.000 0.440 62 Y N 2.040 122.318 120.300 -0.038 0.000 2.114 62 Y HA -0.211 4.329 4.550 -0.016 0.000 0.284 62 Y C 2.039 177.887 175.900 -0.086 0.000 1.143 62 Y CA 1.760 59.831 58.100 -0.048 0.000 1.135 62 Y CB -0.366 38.062 38.460 -0.055 0.000 0.980 62 Y HN 0.058 nan 8.280 nan 0.000 0.499 63 I N -3.107 117.298 120.570 -0.275 0.000 2.353 63 I HA -0.187 3.973 4.170 -0.017 0.000 0.248 63 I C 1.891 177.815 176.117 -0.322 0.000 1.119 63 I CA 1.530 62.560 61.300 -0.450 0.000 1.417 63 I CB -0.976 36.765 38.000 -0.432 0.000 1.078 63 I HN 0.103 nan 8.210 nan 0.000 0.421 64 F N 1.170 121.013 119.950 -0.180 0.000 2.558 64 F HA 0.063 4.579 4.527 -0.017 0.000 0.298 64 F C 0.672 176.461 175.800 -0.017 0.000 1.119 64 F CA -0.138 57.788 58.000 -0.124 0.000 1.451 64 F CB 0.129 39.079 39.000 -0.082 0.000 1.091 64 F HN 0.143 nan 8.300 nan 0.000 0.563 65 Q N 1.507 121.352 119.800 0.075 0.000 2.448 65 Q HA -0.218 4.111 4.340 -0.017 0.000 0.356 65 Q C -0.082 175.970 176.000 0.086 0.000 1.430 65 Q CA 1.122 56.947 55.803 0.037 0.000 1.011 65 Q CB -1.722 26.980 28.738 -0.061 0.000 1.203 65 Q HN 0.389 nan 8.270 nan 0.000 0.351 66 T N -1.968 112.655 114.554 0.116 0.000 2.841 66 T HA 0.488 4.828 4.350 -0.017 0.000 0.296 66 T C 0.266 175.013 174.700 0.078 0.000 1.166 66 T CA -0.394 61.758 62.100 0.086 0.000 1.007 66 T CB 1.542 70.462 68.868 0.086 0.000 1.253 66 T HN 0.273 nan 8.240 nan 0.000 0.511 67 E N 0.550 120.782 120.200 0.053 0.000 2.526 67 E HA 0.220 4.560 4.350 -0.017 0.000 0.208 67 E C -0.265 176.358 176.600 0.038 0.000 0.997 67 E CA -0.390 56.038 56.400 0.046 0.000 0.961 67 E CB 0.293 30.013 29.700 0.034 0.000 1.030 67 E HN 0.451 nan 8.360 nan 0.000 0.483 68 N N 1.877 120.598 118.700 0.036 0.000 2.132 68 N HA -0.118 4.611 4.740 -0.017 0.000 0.280 68 N C 0.746 176.271 175.510 0.024 0.000 1.318 68 N CA 0.534 53.600 53.050 0.026 0.000 0.822 68 N CB 0.462 38.957 38.487 0.014 0.000 1.058 68 N HN 0.205 nan 8.380 nan 0.000 0.489 69 R N 1.889 122.403 120.500 0.023 0.000 2.090 69 R HA 0.025 4.354 4.340 -0.017 0.000 0.228 69 R C 0.636 176.921 176.300 -0.026 0.000 1.110 69 R CA 0.933 57.038 56.100 0.008 0.000 0.973 69 R CB 0.060 30.376 30.300 0.025 0.000 0.869 69 R HN 0.562 nan 8.270 nan 0.000 0.440 70 A N 1.757 124.579 122.820 0.002 0.000 3.051 70 A HA 0.107 4.416 4.320 -0.017 0.000 0.257 70 A C -0.503 177.050 177.584 -0.051 0.000 1.785 70 A CA 0.321 52.342 52.037 -0.026 0.000 1.420 70 A CB -0.262 18.791 19.000 0.089 0.000 1.063 70 A HN 0.012 nan 8.150 nan 0.000 0.630 71 T N 2.955 117.471 114.554 -0.063 0.000 2.779 71 T HA 0.696 5.036 4.350 -0.017 0.000 0.280 71 T C -0.046 174.552 174.700 -0.171 0.000 0.987 71 T CA -0.196 61.873 62.100 -0.053 0.000 0.966 71 T CB 0.953 69.842 68.868 0.035 0.000 0.933 71 T HN 0.774 nan 8.240 nan 0.000 0.442 72 M N 0.616 120.023 119.600 -0.323 0.000 3.644 72 M HA 0.693 5.163 4.480 -0.017 0.000 0.311 72 M C -1.836 173.938 176.300 -0.876 0.000 1.411 72 M CA -0.950 53.840 55.300 -0.850 0.000 0.878 72 M CB 1.124 33.179 32.600 -0.908 0.000 1.848 72 M HN 0.456 nan 8.290 nan 0.000 0.502 73 C N 1.342 119.815 119.300 -1.379 0.000 2.507 73 C HA 0.820 5.269 4.460 -0.017 0.000 0.319 73 C C -0.020 174.791 174.990 -0.298 0.000 1.208 73 C CA -0.554 58.111 59.018 -0.588 0.000 1.619 73 C CB 1.780 29.319 27.740 -0.335 0.000 2.230 73 C HN 0.538 nan 8.230 nan 0.000 0.492 74 V N 2.871 122.718 119.914 -0.112 0.000 2.607 74 V HA 0.251 4.361 4.120 -0.017 0.000 0.289 74 V C 0.487 176.648 176.094 0.111 0.000 1.053 74 V CA 0.060 62.366 62.300 0.011 0.000 0.996 74 V CB 1.696 33.500 31.823 -0.032 0.000 0.995 74 V HN 0.964 nan 8.190 nan 0.000 0.476 75 S N 3.602 119.395 115.700 0.154 0.000 3.483 75 S HA 0.630 5.090 4.470 -0.017 0.000 0.274 75 S C 0.467 175.246 174.600 0.298 0.000 1.289 75 S CA 0.135 58.479 58.200 0.240 0.000 0.938 75 S CB -0.020 63.352 63.200 0.287 0.000 1.453 75 S HN 1.201 nan 8.310 nan 0.000 0.494 76 G N 1.133 110.068 108.800 0.225 0.000 2.349 76 G HA2 0.462 4.412 3.960 -0.017 0.000 0.294 76 G HA3 0.462 4.412 3.960 -0.017 0.000 0.294 76 G C -0.563 174.419 174.900 0.137 0.000 1.380 76 G CA -0.598 44.635 45.100 0.222 0.000 0.811 76 G HN 0.509 nan 8.290 nan 0.000 0.519 77 S N -0.507 115.270 115.700 0.128 0.000 2.640 77 S HA 0.601 5.061 4.470 -0.017 0.000 0.262 77 S C 2.000 176.645 174.600 0.074 0.000 1.232 77 S CA 0.750 59.012 58.200 0.104 0.000 0.988 77 S CB 1.099 64.374 63.200 0.125 0.000 1.034 77 S HN 2.024 nan 8.310 nan 0.000 0.569 78 A N 0.004 122.860 122.820 0.059 0.000 1.940 78 A HA -0.094 4.216 4.320 -0.017 0.000 0.219 78 A C 1.923 179.456 177.584 -0.084 0.000 1.176 78 A CA 1.981 54.026 52.037 0.013 0.000 0.631 78 A CB -1.729 17.267 19.000 -0.008 0.000 0.814 78 A HN 0.970 nan 8.150 nan 0.000 0.446 79 H N -0.303 118.726 119.070 -0.069 0.000 2.400 79 H HA -0.158 4.388 4.556 -0.017 0.000 0.295 79 H C 2.339 177.521 175.328 -0.243 0.000 1.118 79 H CA 2.110 58.104 56.048 -0.090 0.000 1.256 79 H CB -0.107 29.658 29.762 0.004 0.000 1.365 79 H HN 0.546 nan 8.280 nan 0.000 0.502 80 A N -0.061 122.695 122.820 -0.108 0.000 2.014 80 A HA -0.005 4.305 4.320 -0.017 0.000 0.218 80 A C 2.667 179.880 177.584 -0.618 0.000 1.163 80 A CA 1.168 52.975 52.037 -0.384 0.000 0.652 80 A CB -0.849 18.124 19.000 -0.046 0.000 0.808 80 A HN 0.513 nan 8.150 nan 0.000 0.449 81 G N -0.607 107.884 108.800 -0.515 0.000 2.408 81 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.217 81 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.217 81 G C 1.607 175.877 174.900 -1.051 0.000 1.150 81 G CA 1.117 45.779 45.100 -0.729 0.000 0.776 81 G HN 0.469 nan 8.290 nan 0.000 0.542 82 M N 0.120 119.075 119.600 -1.075 0.000 2.077 82 M HA -0.026 4.444 4.480 -0.017 0.000 0.261 82 M C 2.542 178.597 176.300 -0.409 0.000 1.070 82 M CA 1.394 56.291 55.300 -0.671 0.000 1.125 82 M CB -0.146 32.265 32.600 -0.314 0.000 1.339 82 M HN 0.130 nan 8.290 nan 0.000 0.409 83 E N 0.479 120.412 120.200 -0.445 0.000 2.097 83 E HA -0.225 4.115 4.350 -0.017 0.000 0.196 83 E C 1.941 178.172 176.600 -0.617 0.000 1.000 83 E CA 1.627 57.802 56.400 -0.374 0.000 0.804 83 E CB -0.422 28.910 29.700 -0.613 0.000 0.740 83 E HN 0.651 nan 8.360 nan 0.000 0.454 84 A N 1.354 123.585 122.820 -0.982 0.000 1.873 84 A HA -0.178 4.131 4.320 -0.017 0.000 0.215 84 A C 2.199 179.575 177.584 -0.346 0.000 1.186 84 A CA 1.569 53.133 52.037 -0.789 0.000 0.616 84 A CB -0.351 18.280 19.000 -0.615 0.000 0.823 84 A HN 0.098 nan 8.150 nan 0.000 0.442 85 M N -0.159 119.269 119.600 -0.286 0.000 2.082 85 M HA -0.122 4.347 4.480 -0.017 0.000 0.258 85 M C 2.156 178.405 176.300 -0.084 0.000 1.069 85 M CA 1.417 56.645 55.300 -0.120 0.000 1.102 85 M CB -1.674 30.917 32.600 -0.015 0.000 1.336 85 M HN 0.390 nan 8.290 nan 0.000 0.404 86 L N -0.324 120.846 121.223 -0.089 0.000 2.056 86 L HA -0.170 4.160 4.340 -0.017 0.000 0.207 86 L C 2.621 179.347 176.870 -0.239 0.000 1.078 86 L CA 1.497 56.306 54.840 -0.051 0.000 0.749 86 L CB -0.881 41.240 42.059 0.104 0.000 0.901 86 L HN 0.415 nan 8.230 nan 0.000 0.433 87 S N -1.083 114.329 115.700 -0.480 0.000 2.436 87 S HA -0.074 4.385 4.470 -0.017 0.000 0.228 87 S C 1.661 176.111 174.600 -0.250 0.000 1.014 87 S CA 0.611 58.393 58.200 -0.695 0.000 0.950 87 S CB -0.349 62.430 63.200 -0.701 0.000 0.784 87 S HN 0.415 nan 8.310 nan 0.000 0.504 88 N N 1.506 120.125 118.700 -0.134 0.000 2.207 88 N HA 0.161 4.890 4.740 -0.017 0.000 0.182 88 N C 1.555 177.033 175.510 -0.053 0.000 1.020 88 N CA 1.242 54.256 53.050 -0.061 0.000 0.858 88 N CB -0.183 38.284 38.487 -0.033 0.000 0.991 88 N HN 0.417 nan 8.380 nan 0.000 0.427 89 L N 0.844 122.036 121.223 -0.051 0.000 2.509 89 L HA 0.212 4.541 4.340 -0.017 0.000 0.222 89 L C 0.267 177.130 176.870 -0.012 0.000 1.123 89 L CA 0.261 55.089 54.840 -0.020 0.000 0.856 89 L CB 0.068 42.129 42.059 0.002 0.000 0.985 89 L HN -0.023 nan 8.230 nan 0.000 0.456 90 L N -0.467 120.738 121.223 -0.030 0.000 2.362 90 L HA 0.442 4.771 4.340 -0.017 0.000 0.271 90 L C -0.340 176.527 176.870 -0.004 0.000 1.002 90 L CA -0.542 54.296 54.840 -0.003 0.000 0.818 90 L CB 2.212 44.284 42.059 0.021 0.000 1.298 90 L HN -0.018 nan 8.230 nan 0.000 0.420 91 E N 0.695 120.905 120.200 0.016 0.000 2.264 91 E HA 0.320 4.659 4.350 -0.017 0.000 0.260 91 E C -1.087 175.538 176.600 0.042 0.000 0.961 91 E CA -1.022 55.393 56.400 0.025 0.000 0.834 91 E CB 1.770 31.482 29.700 0.021 0.000 1.230 91 E HN 0.428 nan 8.360 nan 0.000 0.412 92 E N -0.264 119.966 120.200 0.049 0.000 2.529 92 E HA 0.049 4.389 4.350 -0.017 0.000 0.259 92 E C 0.777 177.403 176.600 0.043 0.000 0.966 92 E CA 1.732 58.164 56.400 0.054 0.000 0.937 92 E CB 0.107 29.837 29.700 0.050 0.000 0.923 92 E HN 0.747 nan 8.360 nan 0.000 0.468 93 G N 3.601 112.427 108.800 0.044 0.000 2.267 93 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.257 93 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.257 93 G C -0.106 174.817 174.900 0.037 0.000 0.998 93 G CA 0.151 45.273 45.100 0.037 0.000 0.620 93 G HN 0.627 nan 8.290 nan 0.000 0.529 94 D N 0.845 121.268 120.400 0.038 0.000 2.449 94 D HA 0.349 4.979 4.640 -0.017 0.000 0.236 94 D C 1.089 177.411 176.300 0.037 0.000 1.149 94 D CA 0.280 54.302 54.000 0.037 0.000 0.878 94 D CB 0.373 41.194 40.800 0.034 0.000 1.198 94 D HN 0.411 nan 8.370 nan 0.000 0.446 95 R N 0.642 121.165 120.500 0.038 0.000 2.297 95 R HA 0.470 4.800 4.340 -0.017 0.000 0.308 95 R C -0.601 175.715 176.300 0.026 0.000 1.029 95 R CA -0.685 55.436 56.100 0.035 0.000 0.929 95 R CB 1.616 31.947 30.300 0.052 0.000 1.046 95 R HN 0.157 nan 8.270 nan 0.000 0.461 96 V N 5.538 125.457 119.914 0.008 0.000 2.540 96 V HA 0.368 4.478 4.120 -0.017 0.000 0.302 96 V C -1.303 174.762 176.094 -0.048 0.000 1.035 96 V CA -1.032 61.269 62.300 0.002 0.000 0.873 96 V CB 1.797 33.633 31.823 0.021 0.000 0.992 96 V HN 0.525 nan 8.190 nan 0.000 0.428 97 L N 8.136 129.328 121.223 -0.052 0.000 2.265 97 L HA 0.641 4.970 4.340 -0.017 0.000 0.289 97 L C -0.564 176.270 176.870 -0.060 0.000 1.033 97 L CA 0.249 55.018 54.840 -0.119 0.000 0.814 97 L CB 0.979 42.960 42.059 -0.130 0.000 1.203 97 L HN 0.612 nan 8.230 nan 0.000 0.423 98 I N 5.342 125.863 120.570 -0.081 0.000 2.362 98 I HA 0.476 4.636 4.170 -0.017 0.000 0.289 98 I C 0.230 176.281 176.117 -0.110 0.000 0.994 98 I CA -0.631 60.655 61.300 -0.023 0.000 1.158 98 I CB 1.754 39.732 38.000 -0.036 0.000 1.315 98 I HN 0.758 nan 8.210 nan 0.000 0.451 99 A N 7.114 129.821 122.820 -0.189 0.000 2.376 99 A HA 0.485 4.795 4.320 -0.017 0.000 0.298 99 A C -0.194 177.317 177.584 -0.121 0.000 1.271 99 A CA -0.286 51.444 52.037 -0.512 0.000 0.926 99 A CB -0.025 18.257 19.000 -1.198 0.000 1.141 99 A HN 0.490 nan 8.150 nan 0.000 0.539 100 V N 4.760 124.722 119.914 0.080 0.000 2.348 100 V HA 0.282 4.392 4.120 -0.017 0.000 0.270 100 V C 0.220 176.520 176.094 0.343 0.000 1.037 100 V CA -0.062 62.358 62.300 0.200 0.000 0.872 100 V CB 0.491 32.375 31.823 0.101 0.000 1.002 100 V HN 1.031 nan 8.190 nan 0.000 0.464 101 N N 3.294 122.184 118.700 0.316 0.000 2.361 101 N HA 0.304 5.033 4.740 -0.017 0.000 0.253 101 N C -0.300 175.274 175.510 0.105 0.000 1.413 101 N CA 0.337 53.498 53.050 0.185 0.000 0.821 101 N CB 1.225 39.759 38.487 0.079 0.000 1.380 101 N HN 0.643 nan 8.380 nan 0.000 0.493 102 G N -0.339 108.508 108.800 0.078 0.000 2.550 102 G HA2 0.407 4.356 3.960 -0.017 0.000 0.293 102 G HA3 0.407 4.356 3.960 -0.017 0.000 0.293 102 G C -0.214 174.609 174.900 -0.129 0.000 1.402 102 G CA -0.720 44.367 45.100 -0.023 0.000 0.784 102 G HN 0.065 nan 8.290 nan 0.000 0.482 103 I N -0.709 119.627 120.570 -0.390 0.000 2.546 103 I HA 0.031 4.191 4.170 -0.017 0.000 0.255 103 I C 1.946 177.837 176.117 -0.377 0.000 1.163 103 I CA 0.855 61.856 61.300 -0.498 0.000 1.457 103 I CB 0.022 37.577 38.000 -0.741 0.000 1.092 103 I HN 0.687 nan 8.210 nan 0.000 0.434 104 W N 0.469 121.800 121.300 0.051 0.000 2.379 104 W HA -0.079 4.572 4.660 -0.015 0.000 0.307 104 W C 2.680 179.221 176.519 0.037 0.000 1.200 104 W CA 0.736 58.116 57.345 0.057 0.000 1.297 104 W CB -0.672 28.860 29.460 0.120 0.000 1.140 104 W HN 0.062 nan 8.180 nan 0.000 0.507 105 A N 0.814 123.812 122.820 0.297 0.000 1.940 105 A HA -0.257 4.052 4.320 -0.017 0.000 0.219 105 A C 1.731 179.309 177.584 -0.010 0.000 1.176 105 A CA 2.049 54.175 52.037 0.148 0.000 0.631 105 A CB -0.777 18.362 19.000 0.232 0.000 0.814 105 A HN 0.416 nan 8.150 nan 0.000 0.446 106 E N -0.665 119.536 120.200 0.001 0.000 2.051 106 E HA -0.174 4.165 4.350 -0.017 0.000 0.192 106 E C 2.364 178.941 176.600 -0.039 0.000 0.991 106 E CA 0.952 57.332 56.400 -0.034 0.000 0.799 106 E CB -0.148 29.521 29.700 -0.051 0.000 0.748 106 E HN 0.392 nan 8.360 nan 0.000 0.449 107 R N 0.376 120.876 120.500 0.001 0.000 2.113 107 R HA -0.184 4.146 4.340 -0.017 0.000 0.244 107 R C 2.322 178.589 176.300 -0.055 0.000 1.142 107 R CA 1.362 57.485 56.100 0.038 0.000 0.953 107 R CB -0.851 29.552 30.300 0.173 0.000 0.860 107 R HN 0.188 nan 8.270 nan 0.000 0.438 108 A N 0.724 123.432 122.820 -0.186 0.000 1.940 108 A HA -0.131 4.179 4.320 -0.017 0.000 0.219 108 A C 2.537 179.978 177.584 -0.239 0.000 1.176 108 A CA 1.700 53.499 52.037 -0.395 0.000 0.631 108 A CB -0.548 17.823 19.000 -1.050 0.000 0.814 108 A HN 0.136 nan 8.150 nan 0.000 0.446 109 V N -0.107 119.707 119.914 -0.167 0.000 2.307 109 V HA -0.238 3.872 4.120 -0.017 0.000 0.245 109 V C 2.591 178.639 176.094 -0.076 0.000 1.045 109 V CA 2.406 64.644 62.300 -0.103 0.000 1.024 109 V CB -0.650 31.130 31.823 -0.071 0.000 0.651 109 V HN 0.776 nan 8.190 nan 0.000 0.449 110 E N 0.008 120.168 120.200 -0.067 0.000 2.153 110 E HA -0.222 4.118 4.350 -0.017 0.000 0.194 110 E C 2.077 178.627 176.600 -0.084 0.000 0.988 110 E CA 1.749 58.114 56.400 -0.058 0.000 0.811 110 E CB -0.253 29.424 29.700 -0.038 0.000 0.746 110 E HN 0.572 nan 8.360 nan 0.000 0.466 111 M N -0.474 119.075 119.600 -0.085 0.000 2.160 111 M HA -0.067 4.402 4.480 -0.017 0.000 0.264 111 M C 2.370 178.610 176.300 -0.099 0.000 1.073 111 M CA 1.414 56.637 55.300 -0.128 0.000 1.142 111 M CB -0.096 32.485 32.600 -0.033 0.000 1.358 111 M HN 0.019 nan 8.290 nan 0.000 0.422 112 S N 0.574 116.279 115.700 0.009 0.000 2.370 112 S HA -0.179 4.281 4.470 -0.017 0.000 0.226 112 S C 1.699 176.324 174.600 0.043 0.000 1.033 112 S CA 1.467 59.717 58.200 0.082 0.000 1.011 112 S CB -0.473 62.743 63.200 0.026 0.000 0.852 112 S HN 0.459 nan 8.310 nan 0.000 0.457 113 E N 0.963 121.153 120.200 -0.017 0.000 2.058 113 E HA -0.158 4.181 4.350 -0.017 0.000 0.194 113 E C 2.425 179.005 176.600 -0.033 0.000 0.997 113 E CA 1.073 57.461 56.400 -0.020 0.000 0.801 113 E CB -0.119 29.560 29.700 -0.035 0.000 0.746 113 E HN 0.407 nan 8.360 nan 0.000 0.450 114 R N -0.332 120.103 120.500 -0.110 0.000 2.096 114 R HA -0.127 4.202 4.340 -0.017 0.000 0.235 114 R C 1.908 178.134 176.300 -0.123 0.000 1.127 114 R CA 1.223 57.223 56.100 -0.167 0.000 0.968 114 R CB -0.262 29.859 30.300 -0.298 0.000 0.861 114 R HN 0.350 nan 8.270 nan 0.000 0.440 115 Y N -0.230 120.091 120.300 0.035 0.000 2.578 115 Y HA 0.029 4.569 4.550 -0.017 0.000 0.297 115 Y C 1.547 177.467 175.900 0.034 0.000 1.176 115 Y CA 0.189 58.316 58.100 0.045 0.000 1.315 115 Y CB 0.472 38.964 38.460 0.053 0.000 1.031 115 Y HN 0.335 nan 8.280 nan 0.000 0.524 116 G N 0.139 109.022 108.800 0.137 0.000 2.136 116 G HA2 -0.250 3.700 3.960 -0.017 0.000 0.242 116 G HA3 -0.250 3.700 3.960 -0.017 0.000 0.242 116 G C 0.296 175.243 174.900 0.080 0.000 0.989 116 G CA -0.106 45.047 45.100 0.089 0.000 0.682 116 G HN 0.576 nan 8.290 nan 0.000 0.522 117 A N -0.250 122.625 122.820 0.091 0.000 2.346 117 A HA 0.556 4.866 4.320 -0.017 0.000 0.252 117 A C 0.358 177.967 177.584 0.041 0.000 1.089 117 A CA 0.634 52.710 52.037 0.066 0.000 0.797 117 A CB 0.457 19.500 19.000 0.072 0.000 1.047 117 A HN 0.768 nan 8.150 nan 0.000 0.494 118 D N 0.703 121.123 120.400 0.033 0.000 2.373 118 D HA 0.402 5.032 4.640 -0.017 0.000 0.227 118 D C -0.821 175.485 176.300 0.010 0.000 1.091 118 D CA -0.131 53.884 54.000 0.025 0.000 0.840 118 D CB 0.773 41.592 40.800 0.032 0.000 1.060 118 D HN 0.144 nan 8.370 nan 0.000 0.502 119 V N 5.632 125.545 119.914 -0.003 0.000 2.383 119 V HA 0.462 4.572 4.120 -0.017 0.000 0.275 119 V C 0.374 176.433 176.094 -0.059 0.000 1.036 119 V CA -0.691 61.591 62.300 -0.030 0.000 0.889 119 V CB 0.978 32.783 31.823 -0.031 0.000 0.985 119 V HN 0.423 nan 8.190 nan 0.000 0.459 120 R N 2.957 123.381 120.500 -0.127 0.000 2.445 120 R HA 0.634 4.964 4.340 -0.017 0.000 0.308 120 R C 0.051 176.196 176.300 -0.258 0.000 0.961 120 R CA -0.414 55.534 56.100 -0.254 0.000 0.862 120 R CB 1.892 31.852 30.300 -0.566 0.000 1.144 120 R HN 0.878 nan 8.270 nan 0.000 0.447 121 T N -0.533 113.911 114.554 -0.183 0.000 2.942 121 T HA 0.797 5.136 4.350 -0.017 0.000 0.289 121 T C 0.356 174.999 174.700 -0.095 0.000 1.044 121 T CA -0.896 61.129 62.100 -0.126 0.000 1.023 121 T CB 1.289 70.126 68.868 -0.051 0.000 1.123 121 T HN 0.557 nan 8.240 nan 0.000 0.512 122 I N -1.087 119.438 120.570 -0.074 0.000 2.498 122 I HA 0.770 4.930 4.170 -0.017 0.000 0.290 122 I C -0.537 175.661 176.117 0.136 0.000 1.032 122 I CA -1.192 60.120 61.300 0.021 0.000 1.073 122 I CB 1.938 39.940 38.000 0.003 0.000 1.251 122 I HN 0.448 nan 8.210 nan 0.000 0.426 123 E N 3.123 123.428 120.200 0.175 0.000 2.374 123 E HA 0.764 5.103 4.350 -0.017 0.000 0.260 123 E C -0.013 176.773 176.600 0.309 0.000 1.101 123 E CA 0.066 56.595 56.400 0.215 0.000 0.907 123 E CB 1.559 31.326 29.700 0.111 0.000 1.014 123 E HN 0.946 nan 8.360 nan 0.000 0.427 124 G N 1.554 110.452 108.800 0.162 0.000 2.698 124 G HA2 0.475 4.425 3.960 -0.017 0.000 0.293 124 G HA3 0.475 4.425 3.960 -0.017 0.000 0.293 124 G C -2.798 171.999 174.900 -0.171 0.000 1.437 124 G CA -1.276 43.714 45.100 -0.184 0.000 0.852 124 G HN 0.386 nan 8.290 nan 0.000 0.499 125 P HA 0.256 nan 4.420 nan 0.000 0.275 125 P C -1.907 175.323 177.300 -0.116 0.000 1.227 125 P CA -1.456 61.566 63.100 -0.131 0.000 0.781 125 P CB 1.672 33.289 31.700 -0.138 0.000 0.906 126 P HA -0.169 nan 4.420 nan 0.000 0.221 126 P C 0.528 177.922 177.300 0.158 0.000 1.145 126 P CA 1.512 64.678 63.100 0.109 0.000 0.795 126 P CB -0.020 31.836 31.700 0.261 0.000 0.775 127 D N -1.881 118.546 120.400 0.044 0.000 2.402 127 D HA 0.078 4.708 4.640 -0.017 0.000 0.216 127 D C 0.512 176.747 176.300 -0.109 0.000 1.128 127 D CA -0.226 53.773 54.000 -0.002 0.000 0.833 127 D CB 0.106 40.759 40.800 -0.245 0.000 0.971 127 D HN 0.094 nan 8.370 nan 0.000 0.503 128 R N 0.937 121.311 120.500 -0.210 0.000 2.533 128 R HA 0.357 4.687 4.340 -0.017 0.000 0.288 128 R C -2.853 173.172 176.300 -0.458 0.000 1.039 128 R CA -1.616 54.259 56.100 -0.375 0.000 0.909 128 R CB 2.341 32.471 30.300 -0.283 0.000 1.195 128 R HN -0.116 nan 8.270 nan 0.000 0.438 129 P HA 0.020 nan 4.420 nan 0.000 0.271 129 P C -0.711 176.378 177.300 -0.352 0.000 1.233 129 P CA 0.092 62.986 63.100 -0.344 0.000 0.789 129 P CB 0.455 32.014 31.700 -0.235 0.000 0.951 130 F N 0.057 119.967 119.950 -0.067 0.000 2.443 130 F HA 0.125 4.645 4.527 -0.011 0.000 0.353 130 F C 1.741 177.511 175.800 -0.049 0.000 1.101 130 F CA 0.177 58.150 58.000 -0.046 0.000 1.226 130 F CB 0.188 39.173 39.000 -0.024 0.000 1.140 130 F HN 0.212 nan 8.300 nan 0.000 0.557 131 S N 3.557 119.331 115.700 0.124 0.000 2.617 131 S HA 0.253 4.712 4.470 -0.017 0.000 0.269 131 S C 1.113 175.746 174.600 0.054 0.000 1.292 131 S CA -0.867 57.368 58.200 0.059 0.000 1.010 131 S CB 0.937 64.158 63.200 0.035 0.000 0.944 131 S HN 0.772 nan 8.310 nan 0.000 0.536 132 L N 0.923 122.155 121.223 0.015 0.000 1.997 132 L HA -0.207 4.123 4.340 -0.017 0.000 0.216 132 L C 2.656 179.522 176.870 -0.005 0.000 1.074 132 L CA 2.009 56.844 54.840 -0.009 0.000 0.763 132 L CB -0.627 41.417 42.059 -0.026 0.000 0.890 132 L HN 0.758 nan 8.230 nan 0.000 0.434 133 E N -0.726 119.476 120.200 0.003 0.000 2.051 133 E HA -0.189 4.151 4.350 -0.017 0.000 0.192 133 E C 2.006 178.613 176.600 0.011 0.000 0.991 133 E CA 1.849 58.250 56.400 0.003 0.000 0.799 133 E CB -0.720 28.984 29.700 0.007 0.000 0.748 133 E HN 0.407 nan 8.360 nan 0.000 0.449 134 T N 1.397 115.974 114.554 0.038 0.000 2.653 134 T HA -0.193 4.146 4.350 -0.017 0.000 0.268 134 T C 1.905 176.626 174.700 0.036 0.000 1.035 134 T CA 1.399 63.539 62.100 0.066 0.000 1.154 134 T CB -0.409 68.547 68.868 0.148 0.000 0.862 134 T HN 0.054 nan 8.240 nan 0.000 0.441 135 L N 0.710 121.941 121.223 0.014 0.000 2.005 135 L HA -0.065 4.264 4.340 -0.017 0.000 0.207 135 L C 3.166 179.997 176.870 -0.065 0.000 1.072 135 L CA 1.269 56.081 54.840 -0.048 0.000 0.744 135 L CB -0.891 41.129 42.059 -0.065 0.000 0.895 135 L HN 0.251 nan 8.230 nan 0.000 0.433 136 A N 0.352 123.134 122.820 -0.063 0.000 1.903 136 A HA -0.313 3.997 4.320 -0.017 0.000 0.219 136 A C 2.427 179.945 177.584 -0.109 0.000 1.191 136 A CA 2.375 54.353 52.037 -0.098 0.000 0.638 136 A CB -0.745 18.218 19.000 -0.061 0.000 0.823 136 A HN 0.415 nan 8.150 nan 0.000 0.451 137 R N -0.487 119.981 120.500 -0.053 0.000 2.073 137 R HA -0.079 4.250 4.340 -0.017 0.000 0.234 137 R C 2.321 178.603 176.300 -0.029 0.000 1.134 137 R CA 1.620 57.698 56.100 -0.037 0.000 0.952 137 R CB -0.518 29.777 30.300 -0.007 0.000 0.850 137 R HN 0.415 nan 8.270 nan 0.000 0.433 138 A N 1.065 123.886 122.820 0.002 0.000 1.940 138 A HA -0.158 4.152 4.320 -0.017 0.000 0.219 138 A C 2.156 179.797 177.584 0.096 0.000 1.176 138 A CA 1.613 53.699 52.037 0.081 0.000 0.631 138 A CB -0.542 18.485 19.000 0.046 0.000 0.814 138 A HN 0.415 nan 8.150 nan 0.000 0.446 139 I N -0.869 119.675 120.570 -0.043 0.000 2.113 139 I HA -0.264 3.896 4.170 -0.017 0.000 0.238 139 I C 2.521 178.564 176.117 -0.122 0.000 1.070 139 I CA 1.769 63.009 61.300 -0.099 0.000 1.332 139 I CB -0.586 37.279 38.000 -0.225 0.000 1.044 139 I HN 0.365 nan 8.210 nan 0.000 0.402 140 E N 0.902 120.963 120.200 -0.232 0.000 2.065 140 E HA -0.288 4.051 4.350 -0.017 0.000 0.201 140 E C 2.265 178.838 176.600 -0.045 0.000 1.016 140 E CA 1.554 57.883 56.400 -0.118 0.000 0.818 140 E CB -0.257 29.397 29.700 -0.076 0.000 0.749 140 E HN 0.409 nan 8.360 nan 0.000 0.453 141 L N 0.014 121.191 121.223 -0.077 0.000 2.043 141 L HA -0.266 4.064 4.340 -0.017 0.000 0.212 141 L C 1.553 178.263 176.870 -0.266 0.000 1.075 141 L CA 1.871 56.603 54.840 -0.180 0.000 0.752 141 L CB -0.099 41.814 42.059 -0.244 0.000 0.891 141 L HN 0.301 nan 8.230 nan 0.000 0.432 142 H N -1.671 117.387 119.070 -0.019 0.000 2.705 142 H HA 0.141 4.686 4.556 -0.019 0.000 0.269 142 H C 0.080 175.411 175.328 0.005 0.000 0.998 142 H CA -0.314 55.730 56.048 -0.007 0.000 1.193 142 H CB 0.469 30.224 29.762 -0.013 0.000 1.485 142 H HN 0.163 nan 8.280 nan 0.000 0.521 143 Q N 0.765 120.632 119.800 0.112 0.000 2.439 143 Q HA -0.133 4.197 4.340 -0.017 0.000 0.325 143 Q C -2.443 173.612 176.000 0.092 0.000 1.372 143 Q CA 0.419 56.281 55.803 0.098 0.000 0.909 143 Q CB -1.479 27.308 28.738 0.081 0.000 1.167 143 Q HN 0.504 nan 8.270 nan 0.000 0.418 144 P HA 0.124 nan 4.420 nan 0.000 0.278 144 P C 0.583 177.917 177.300 0.055 0.000 1.258 144 P CA -0.379 62.756 63.100 0.059 0.000 0.811 144 P CB 1.007 32.725 31.700 0.030 0.000 1.063 145 K N -0.067 120.362 120.400 0.048 0.000 2.116 145 K HA 0.051 4.360 4.320 -0.017 0.000 0.203 145 K C -0.189 176.441 176.600 0.049 0.000 1.052 145 K CA 0.945 57.260 56.287 0.048 0.000 0.952 145 K CB 0.018 32.542 32.500 0.041 0.000 0.729 145 K HN 0.491 nan 8.250 nan 0.000 0.446 146 C N 0.674 120.001 119.300 0.045 0.000 2.626 146 C HA 0.468 4.918 4.460 -0.017 0.000 0.310 146 C C -1.003 174.012 174.990 0.042 0.000 1.191 146 C CA -1.398 57.650 59.018 0.051 0.000 1.517 146 C CB 1.182 28.965 27.740 0.072 0.000 2.102 146 C HN 0.327 nan 8.230 nan 0.000 0.479 147 L N 2.638 123.879 121.223 0.030 0.000 2.295 147 L HA 0.671 5.001 4.340 -0.017 0.000 0.285 147 L C -0.897 176.016 176.870 0.072 0.000 1.035 147 L CA -0.180 54.672 54.840 0.019 0.000 0.806 147 L CB 0.634 42.669 42.059 -0.040 0.000 1.214 147 L HN 0.668 nan 8.230 nan 0.000 0.426 148 F N 6.073 125.996 119.950 -0.045 0.000 2.411 148 F HA 0.633 5.149 4.527 -0.019 0.000 0.352 148 F C -1.303 174.480 175.800 -0.029 0.000 1.123 148 F CA -0.554 57.439 58.000 -0.013 0.000 1.044 148 F CB 0.869 39.877 39.000 0.014 0.000 1.135 148 F HN 0.331 nan 8.300 nan 0.000 0.461 149 L N 5.771 126.712 121.223 -0.469 0.000 2.356 149 L HA 0.378 4.708 4.340 -0.017 0.000 0.277 149 L C -0.075 176.558 176.870 -0.396 0.000 0.996 149 L CA -0.841 53.838 54.840 -0.269 0.000 0.822 149 L CB 2.198 44.174 42.059 -0.139 0.000 1.256 149 L HN 0.545 nan 8.230 nan 0.000 0.413 150 T N 1.110 115.640 114.554 -0.041 0.000 2.888 150 T HA -0.001 4.338 4.350 -0.017 0.000 0.301 150 T C 0.605 175.371 174.700 0.111 0.000 1.001 150 T CA 0.121 62.263 62.100 0.069 0.000 1.147 150 T CB 0.904 69.950 68.868 0.296 0.000 0.931 150 T HN 0.499 nan 8.240 nan 0.000 0.541 151 H N 3.194 122.242 119.070 -0.037 0.000 2.268 151 H HA 0.302 4.847 4.556 -0.017 0.000 0.313 151 H C 1.277 176.647 175.328 0.070 0.000 1.056 151 H CA 1.323 57.394 56.048 0.039 0.000 1.369 151 H CB -0.416 29.399 29.762 0.088 0.000 1.422 151 H HN 0.662 nan 8.280 nan 0.000 0.520 152 G N 0.839 109.601 108.800 -0.063 0.000 2.370 152 G HA2 0.257 4.207 3.960 -0.017 0.000 0.317 152 G HA3 0.257 4.207 3.960 -0.017 0.000 0.317 152 G C -1.174 173.753 174.900 0.046 0.000 1.162 152 G CA -0.487 44.553 45.100 -0.101 0.000 0.922 152 G HN 0.428 nan 8.290 nan 0.000 0.454 153 D N 2.099 122.568 120.400 0.114 0.000 2.373 153 D HA 0.158 4.788 4.640 -0.017 0.000 0.227 153 D C 1.440 177.877 176.300 0.227 0.000 1.091 153 D CA -0.356 53.795 54.000 0.253 0.000 0.840 153 D CB 1.405 42.332 40.800 0.212 0.000 1.060 153 D HN 0.320 nan 8.370 nan 0.000 0.502 154 S N 1.283 117.218 115.700 0.392 0.000 2.607 154 S HA -0.092 4.368 4.470 -0.017 0.000 0.224 154 S C 1.487 176.198 174.600 0.186 0.000 0.969 154 S CA 0.276 58.646 58.200 0.283 0.000 0.927 154 S CB -0.085 63.311 63.200 0.326 0.000 0.772 154 S HN 0.346 nan 8.310 nan 0.000 0.533 155 S N 0.959 116.708 115.700 0.081 0.000 2.517 155 S HA 0.142 4.602 4.470 -0.017 0.000 0.214 155 S C 1.563 176.013 174.600 -0.250 0.000 0.991 155 S CA 0.355 58.470 58.200 -0.141 0.000 0.906 155 S CB -0.142 62.860 63.200 -0.330 0.000 0.789 155 S HN 0.680 nan 8.310 nan 0.000 0.513 156 S N -0.469 115.125 115.700 -0.177 0.000 2.882 156 S HA 0.577 5.037 4.470 -0.017 0.000 0.258 156 S C 1.469 176.027 174.600 -0.069 0.000 1.081 156 S CA 0.499 58.520 58.200 -0.299 0.000 0.886 156 S CB 0.076 63.216 63.200 -0.100 0.000 0.855 156 S HN 1.451 nan 8.310 nan 0.000 0.467 157 G N 1.084 109.899 108.800 0.026 0.000 2.154 157 G HA2 -0.123 3.826 3.960 -0.017 0.000 0.186 157 G HA3 -0.123 3.826 3.960 -0.017 0.000 0.186 157 G C -0.361 174.593 174.900 0.091 0.000 1.000 157 G CA -0.034 45.109 45.100 0.073 0.000 0.664 157 G HN 0.691 nan 8.290 nan 0.000 0.513 158 L N 1.238 122.514 121.223 0.087 0.000 2.290 158 L HA 0.821 5.151 4.340 -0.017 0.000 0.284 158 L C 0.023 176.920 176.870 0.046 0.000 1.078 158 L CA -1.115 53.772 54.840 0.079 0.000 0.815 158 L CB 1.242 43.345 42.059 0.073 0.000 1.162 158 L HN 0.245 nan 8.230 nan 0.000 0.435 159 L N 4.946 126.192 121.223 0.039 0.000 2.277 159 L HA 0.456 4.786 4.340 -0.017 0.000 0.284 159 L C -0.505 176.383 176.870 0.030 0.000 1.028 159 L CA -0.298 54.532 54.840 -0.016 0.000 0.835 159 L CB 1.163 43.208 42.059 -0.022 0.000 1.215 159 L HN 0.767 nan 8.230 nan 0.000 0.425 160 Q N 7.183 127.020 119.800 0.062 0.000 2.323 160 Q HA 0.455 4.785 4.340 -0.017 0.000 0.257 160 Q C -2.449 173.654 176.000 0.172 0.000 1.022 160 Q CA -1.692 54.190 55.803 0.132 0.000 0.919 160 Q CB 0.983 29.834 28.738 0.188 0.000 1.220 160 Q HN 0.432 nan 8.270 nan 0.000 0.427 161 P HA 0.014 nan 4.420 nan 0.000 0.269 161 P C -0.445 176.785 177.300 -0.118 0.000 1.215 161 P CA 0.175 63.264 63.100 -0.018 0.000 0.780 161 P CB 0.723 32.398 31.700 -0.042 0.000 0.898 162 L N -0.466 120.532 121.223 -0.375 0.000 2.854 162 L HA 0.176 4.506 4.340 -0.017 0.000 0.249 162 L C 0.279 176.811 176.870 -0.564 0.000 1.091 162 L CA -0.020 54.558 54.840 -0.436 0.000 0.935 162 L CB -0.324 41.467 42.059 -0.448 0.000 1.367 162 L HN 0.248 nan 8.230 nan 0.000 0.524 163 E N 1.383 121.056 120.200 -0.878 0.000 2.900 163 E HA 0.144 4.484 4.350 -0.017 0.000 0.259 163 E C 1.197 177.602 176.600 -0.325 0.000 0.918 163 E CA 1.412 57.399 56.400 -0.688 0.000 0.960 163 E CB -0.096 29.276 29.700 -0.547 0.000 0.908 163 E HN 0.387 nan 8.360 nan 0.000 0.511 164 G N 1.439 110.110 108.800 -0.215 0.000 2.320 164 G HA2 -0.375 3.575 3.960 -0.017 0.000 0.242 164 G HA3 -0.375 3.575 3.960 -0.017 0.000 0.242 164 G C 1.172 176.001 174.900 -0.118 0.000 1.033 164 G CA 0.158 45.182 45.100 -0.125 0.000 0.620 164 G HN 0.409 nan 8.290 nan 0.000 0.517 165 V N 1.585 121.409 119.914 -0.150 0.000 2.332 165 V HA 0.012 4.121 4.120 -0.017 0.000 0.248 165 V C 3.071 179.068 176.094 -0.162 0.000 1.055 165 V CA 3.171 65.389 62.300 -0.137 0.000 1.038 165 V CB -1.177 30.564 31.823 -0.137 0.000 0.651 165 V HN 0.787 nan 8.190 nan 0.000 0.450 166 G N -1.170 107.521 108.800 -0.181 0.000 2.402 166 G HA2 -0.322 3.628 3.960 -0.017 0.000 0.216 166 G HA3 -0.322 3.628 3.960 -0.017 0.000 0.216 166 G C 1.526 176.168 174.900 -0.430 0.000 1.162 166 G CA 0.915 45.816 45.100 -0.332 0.000 0.777 166 G HN 0.530 nan 8.290 nan 0.000 0.539 167 Q N -0.076 119.621 119.800 -0.173 0.000 2.112 167 Q HA -0.116 4.214 4.340 -0.017 0.000 0.206 167 Q C 2.508 178.494 176.000 -0.023 0.000 0.987 167 Q CA 1.423 57.201 55.803 -0.042 0.000 0.858 167 Q CB -0.241 28.499 28.738 0.003 0.000 0.905 167 Q HN 0.585 nan 8.270 nan 0.000 0.420 168 I N -0.127 120.416 120.570 -0.045 0.000 2.179 168 I HA -0.352 3.808 4.170 -0.017 0.000 0.242 168 I C 2.445 178.598 176.117 0.059 0.000 1.088 168 I CA 0.870 62.184 61.300 0.023 0.000 1.357 168 I CB -0.459 37.524 38.000 -0.029 0.000 1.051 168 I HN 0.414 nan 8.210 nan 0.000 0.409 169 C N 0.184 119.436 119.300 -0.080 0.000 2.413 169 C HA -0.184 4.266 4.460 -0.017 0.000 0.277 169 C C 2.792 177.818 174.990 0.059 0.000 1.265 169 C CA 0.622 59.607 59.018 -0.055 0.000 1.752 169 C CB -1.552 26.084 27.740 -0.174 0.000 1.998 169 C HN 0.505 nan 8.230 nan 0.000 0.489 170 H N 0.822 119.929 119.070 0.061 0.000 2.353 170 H HA -0.109 4.438 4.556 -0.016 0.000 0.300 170 H C 2.299 177.650 175.328 0.038 0.000 1.090 170 H CA 1.438 57.511 56.048 0.041 0.000 1.327 170 H CB -0.816 28.960 29.762 0.023 0.000 1.383 170 H HN 0.641 nan 8.280 nan 0.000 0.508 171 Q N 0.013 119.914 119.800 0.169 0.000 2.152 171 Q HA -0.151 4.178 4.340 -0.017 0.000 0.206 171 Q C 0.953 176.890 176.000 -0.105 0.000 0.985 171 Q CA 1.243 57.071 55.803 0.041 0.000 0.863 171 Q CB -0.052 28.724 28.738 0.063 0.000 0.904 171 Q HN 0.709 nan 8.270 nan 0.000 0.422 172 H N -0.400 118.694 119.070 0.040 0.000 2.505 172 H HA 0.089 4.635 4.556 -0.016 0.000 0.289 172 H C -0.490 174.863 175.328 0.042 0.000 1.052 172 H CA -0.142 55.926 56.048 0.032 0.000 1.156 172 H CB 0.388 30.163 29.762 0.022 0.000 1.507 172 H HN 0.205 nan 8.280 nan 0.000 0.548 173 D N 0.885 121.360 120.400 0.125 0.000 2.705 173 D HA -0.177 4.453 4.640 -0.017 0.000 0.240 173 D C -0.781 175.586 176.300 0.112 0.000 1.137 173 D CA 0.384 54.444 54.000 0.102 0.000 0.677 173 D CB -1.309 39.526 40.800 0.059 0.000 1.049 173 D HN 0.409 nan 8.370 nan 0.000 0.427 174 C N 0.885 120.267 119.300 0.137 0.000 2.563 174 C HA 0.705 5.155 4.460 -0.017 0.000 0.314 174 C C -0.173 174.883 174.990 0.110 0.000 1.199 174 C CA -0.967 58.111 59.018 0.100 0.000 1.564 174 C CB 0.734 28.517 27.740 0.072 0.000 2.173 174 C HN 0.342 nan 8.230 nan 0.000 0.485 175 L N 4.743 126.016 121.223 0.083 0.000 2.326 175 L HA 0.432 4.761 4.340 -0.017 0.000 0.278 175 L C -0.169 176.720 176.870 0.033 0.000 1.092 175 L CA -0.548 54.344 54.840 0.086 0.000 0.810 175 L CB 1.139 43.240 42.059 0.071 0.000 1.153 175 L HN 0.545 nan 8.230 nan 0.000 0.439 176 L N 5.392 126.619 121.223 0.007 0.000 2.260 176 L HA 0.457 4.786 4.340 -0.017 0.000 0.289 176 L C -0.389 176.464 176.870 -0.029 0.000 1.057 176 L CA 0.235 55.048 54.840 -0.044 0.000 0.811 176 L CB 0.545 42.541 42.059 -0.104 0.000 1.184 176 L HN 0.327 nan 8.230 nan 0.000 0.429 177 I N 5.928 126.474 120.570 -0.041 0.000 2.354 177 I HA 0.424 4.583 4.170 -0.017 0.000 0.292 177 I C -0.637 175.323 176.117 -0.262 0.000 0.989 177 I CA -0.766 60.495 61.300 -0.064 0.000 1.188 177 I CB 1.633 39.676 38.000 0.071 0.000 1.342 177 I HN 0.242 nan 8.210 nan 0.000 0.457 178 V N 4.742 124.503 119.914 -0.254 0.000 2.495 178 V HA 0.233 4.343 4.120 -0.017 0.000 0.298 178 V C -0.305 175.490 176.094 -0.498 0.000 1.031 178 V CA -0.628 61.459 62.300 -0.356 0.000 0.871 178 V CB 2.072 33.824 31.823 -0.118 0.000 0.988 178 V HN 0.671 nan 8.190 nan 0.000 0.432 179 D N 4.278 124.279 120.400 -0.664 0.000 2.411 179 D HA 0.344 4.974 4.640 -0.017 0.000 0.225 179 D C 0.508 176.504 176.300 -0.506 0.000 1.156 179 D CA -0.256 53.227 54.000 -0.863 0.000 0.874 179 D CB 1.725 42.210 40.800 -0.526 0.000 1.034 179 D HN 0.640 nan 8.370 nan 0.000 0.502 180 A N 3.831 126.331 122.820 -0.534 0.000 2.532 180 A HA 0.178 4.488 4.320 -0.017 0.000 0.273 180 A C 1.898 179.303 177.584 -0.298 0.000 1.342 180 A CA -0.296 51.560 52.037 -0.302 0.000 0.929 180 A CB -0.081 18.642 19.000 -0.463 0.000 1.051 180 A HN 0.480 nan 8.150 nan 0.000 0.521 181 V N -0.224 119.460 119.914 -0.384 0.000 2.324 181 V HA -0.315 3.795 4.120 -0.017 0.000 0.250 181 V C 2.748 178.722 176.094 -0.200 0.000 1.060 181 V CA 2.480 64.609 62.300 -0.285 0.000 1.042 181 V CB -0.699 30.916 31.823 -0.348 0.000 0.650 181 V HN 0.651 nan 8.190 nan 0.000 0.450 182 A N -0.520 122.193 122.820 -0.178 0.000 2.267 182 A HA 0.097 4.407 4.320 -0.017 0.000 0.213 182 A C 2.251 179.786 177.584 -0.082 0.000 1.192 182 A CA 0.981 52.956 52.037 -0.104 0.000 0.851 182 A CB -0.097 18.869 19.000 -0.057 0.000 0.881 182 A HN 0.630 nan 8.150 nan 0.000 0.494 183 S N -0.970 114.678 115.700 -0.087 0.000 2.502 183 S HA 0.233 4.692 4.470 -0.017 0.000 0.228 183 S C 0.475 175.053 174.600 -0.036 0.000 1.061 183 S CA -0.268 57.899 58.200 -0.054 0.000 0.935 183 S CB -0.644 62.532 63.200 -0.041 0.000 0.809 183 S HN 0.215 nan 8.310 nan 0.000 0.510 184 L N 2.709 123.869 121.223 -0.105 0.000 2.578 184 L HA 0.101 4.431 4.340 -0.017 0.000 0.279 184 L C 0.685 177.473 176.870 -0.137 0.000 1.227 184 L CA 0.708 55.444 54.840 -0.172 0.000 0.900 184 L CB -0.460 41.434 42.059 -0.275 0.000 1.144 184 L HN 0.707 nan 8.230 nan 0.000 0.496 185 C N 1.623 120.843 119.300 -0.134 0.000 4.784 185 C HA -0.176 4.274 4.460 -0.017 0.000 0.261 185 C C 1.610 176.559 174.990 -0.068 0.000 1.492 185 C CA 0.639 59.588 59.018 -0.116 0.000 1.622 185 C CB -2.604 25.064 27.740 -0.119 0.000 1.855 185 C HN 1.101 nan 8.230 nan 0.000 0.662 186 G N -1.051 107.721 108.800 -0.045 0.000 2.748 186 G HA2 0.463 4.413 3.960 -0.017 0.000 0.204 186 G HA3 0.463 4.413 3.960 -0.017 0.000 0.204 186 G C 0.239 175.143 174.900 0.008 0.000 1.095 186 G CA 1.084 46.170 45.100 -0.024 0.000 0.775 186 G HN 1.544 nan 8.290 nan 0.000 0.531 187 V N -3.099 116.838 119.914 0.040 0.000 3.114 187 V HA 0.722 4.831 4.120 -0.017 0.000 0.308 187 V C -3.050 173.119 176.094 0.125 0.000 1.168 187 V CA -2.754 59.607 62.300 0.102 0.000 1.015 187 V CB 1.894 33.805 31.823 0.146 0.000 1.050 187 V HN -0.080 nan 8.190 nan 0.000 0.433 188 P HA 0.258 nan 4.420 nan 0.000 0.266 188 P C -1.273 176.032 177.300 0.008 0.000 1.186 188 P CA 0.654 63.763 63.100 0.016 0.000 0.767 188 P CB -0.041 31.818 31.700 0.265 0.000 0.820 189 F N 3.004 122.487 119.950 -0.777 0.000 2.604 189 F HA 0.457 4.973 4.527 -0.018 0.000 0.316 189 F C -1.586 173.331 175.800 -1.472 0.000 1.136 189 F CA -0.599 56.835 58.000 -0.942 0.000 0.989 189 F CB 1.392 40.166 39.000 -0.376 0.000 1.258 189 F HN 0.212 nan 8.300 nan 0.000 0.451 190 Y N 7.389 126.538 120.300 -1.917 0.000 2.609 190 Y HA 0.247 4.787 4.550 -0.018 0.000 0.350 190 Y C 0.924 176.161 175.900 -1.105 0.000 1.050 190 Y CA -0.692 56.655 58.100 -1.254 0.000 1.290 190 Y CB 1.416 39.102 38.460 -1.290 0.000 1.094 190 Y HN 0.720 nan 8.280 nan 0.000 0.583 191 M N 0.434 119.780 119.600 -0.422 0.000 2.088 191 M HA -0.276 4.194 4.480 -0.017 0.000 0.256 191 M C 0.748 176.974 176.300 -0.123 0.000 1.071 191 M CA 2.269 57.471 55.300 -0.162 0.000 1.097 191 M CB 0.128 32.798 32.600 0.116 0.000 1.315 191 M HN 0.633 nan 8.290 nan 0.000 0.406 192 D N -0.061 120.293 120.400 -0.076 0.000 2.085 192 D HA -0.105 4.525 4.640 -0.017 0.000 0.199 192 D C 1.916 178.210 176.300 -0.011 0.000 0.981 192 D CA 1.248 55.236 54.000 -0.021 0.000 0.834 192 D CB -0.336 40.464 40.800 -0.001 0.000 0.992 192 D HN 0.316 nan 8.370 nan 0.000 0.457 193 K N 0.092 120.457 120.400 -0.057 0.000 2.052 193 K HA -0.180 4.130 4.320 -0.017 0.000 0.215 193 K C 1.659 178.360 176.600 0.168 0.000 1.053 193 K CA 1.209 57.490 56.287 -0.010 0.000 0.934 193 K CB -0.261 32.158 32.500 -0.135 0.000 0.717 193 K HN 0.265 nan 8.250 nan 0.000 0.450 194 W N 0.919 122.161 121.300 -0.096 0.000 3.310 194 W HA 0.061 4.712 4.660 -0.015 0.000 0.259 194 W C 0.464 176.918 176.519 -0.109 0.000 1.324 194 W CA 0.684 57.946 57.345 -0.138 0.000 1.636 194 W CB -1.534 27.777 29.460 -0.249 0.000 1.104 194 W HN 0.251 nan 8.180 nan 0.000 0.722 195 E N 0.767 121.059 120.200 0.152 0.000 2.272 195 E HA -0.212 4.127 4.350 -0.017 0.000 0.160 195 E C -0.422 176.252 176.600 0.124 0.000 1.627 195 E CA 1.071 57.572 56.400 0.169 0.000 0.641 195 E CB -2.292 nan 29.700 nan 0.000 1.060 195 E HN 0.409 nan 8.360 nan 0.000 0.324 196 I N 1.240 121.857 120.570 0.078 0.000 2.404 196 I HA 0.291 4.450 4.170 -0.017 0.000 0.293 196 I C 0.887 177.033 176.117 0.048 0.000 0.992 196 I CA -0.811 60.510 61.300 0.035 0.000 1.149 196 I CB 1.946 39.950 38.000 0.007 0.000 1.315 196 I HN 0.362 nan 8.210 nan 0.000 0.446 197 D N 4.976 125.408 120.400 0.053 0.000 2.305 197 D HA 0.171 4.800 4.640 -0.017 0.000 0.206 197 D C 0.362 176.658 176.300 -0.007 0.000 0.974 197 D CA 0.602 54.631 54.000 0.049 0.000 0.871 197 D CB 0.787 41.640 40.800 0.088 0.000 0.947 197 D HN 0.535 nan 8.370 nan 0.000 0.516 198 A N 0.773 123.574 122.820 -0.032 0.000 2.480 198 A HA 0.494 4.804 4.320 -0.017 0.000 0.289 198 A C -1.382 176.152 177.584 -0.085 0.000 1.044 198 A CA -0.530 51.475 52.037 -0.054 0.000 0.761 198 A CB 1.800 20.796 19.000 -0.006 0.000 1.289 198 A HN -0.048 nan 8.150 nan 0.000 0.401 199 V N 3.637 123.438 119.914 -0.188 0.000 3.007 199 V HA 0.938 5.047 4.120 -0.017 0.000 0.311 199 V C -1.795 174.171 176.094 -0.213 0.000 1.120 199 V CA -0.763 61.362 62.300 -0.290 0.000 0.980 199 V CB 2.292 33.824 31.823 -0.485 0.000 1.033 199 V HN 1.405 nan 8.190 nan 0.000 0.429 200 Y N 1.865 122.017 120.300 -0.247 0.000 2.524 200 Y HA 0.896 5.436 4.550 -0.017 0.000 0.347 200 Y C -0.212 175.666 175.900 -0.037 0.000 1.005 200 Y CA -0.533 57.501 58.100 -0.110 0.000 1.025 200 Y CB 1.593 39.990 38.460 -0.105 0.000 1.275 200 Y HN 0.653 nan 8.280 nan 0.000 0.460 201 T N -0.023 114.618 114.554 0.145 0.000 2.819 201 T HA 0.862 5.202 4.350 -0.017 0.000 0.271 201 T C -0.056 174.662 174.700 0.030 0.000 0.986 201 T CA -0.668 61.417 62.100 -0.025 0.000 0.989 201 T CB 1.384 70.206 68.868 -0.077 0.000 1.396 201 T HN 1.091 nan 8.240 nan 0.000 0.597 202 G N -1.258 107.516 108.800 -0.042 0.000 2.524 202 G HA2 0.573 4.523 3.960 -0.017 0.000 0.310 202 G HA3 0.573 4.523 3.960 -0.017 0.000 0.310 202 G C 0.699 175.577 174.900 -0.036 0.000 1.279 202 G CA -0.336 44.750 45.100 -0.024 0.000 0.974 202 G HN 0.831 nan 8.290 nan 0.000 0.484 203 A N 0.844 123.657 122.820 -0.011 0.000 1.877 203 A HA 0.027 4.337 4.320 -0.017 0.000 0.216 203 A C 1.700 179.279 177.584 -0.008 0.000 1.186 203 A CA 1.666 53.698 52.037 -0.009 0.000 0.620 203 A CB -0.455 18.555 19.000 0.017 0.000 0.822 203 A HN 0.748 nan 8.150 nan 0.000 0.443 207 L N 2.482 123.671 121.223 -0.057 0.000 2.191 207 L HA 0.397 4.726 4.340 -0.017 0.000 0.212 207 L C 1.852 178.708 176.870 -0.023 0.000 1.103 207 L CA 2.277 57.087 54.840 -0.049 0.000 0.769 207 L CB -0.975 41.046 42.059 -0.062 0.000 0.908 207 L HN 0.742 nan 8.230 nan 0.000 0.438 208 G N -0.679 108.113 108.800 -0.013 0.000 2.298 208 G HA2 -0.060 3.890 3.960 -0.017 0.000 0.287 208 G HA3 -0.060 3.890 3.960 -0.017 0.000 0.287 208 G C 0.210 175.116 174.900 0.010 0.000 1.075 208 G CA 0.185 45.287 45.100 0.002 0.000 0.960 208 G HN 0.677 nan 8.290 nan 0.000 0.502 209 A N 0.304 123.130 122.820 0.010 0.000 2.330 209 A HA 1.004 5.313 4.320 -0.017 0.000 0.329 209 A C -1.985 175.618 177.584 0.031 0.000 1.135 209 A CA -1.640 50.411 52.037 0.022 0.000 0.817 209 A CB 1.870 20.880 19.000 0.017 0.000 1.269 209 A HN 0.231 nan 8.150 nan 0.000 0.469 210 P HA 0.281 nan 4.420 nan 0.000 0.275 210 P C -2.688 174.642 177.300 0.050 0.000 1.228 210 P CA -1.087 62.041 63.100 0.047 0.000 0.786 210 P CB 0.051 31.783 31.700 0.053 0.000 0.927 211 P HA 0.158 nan 4.420 nan 0.000 0.274 211 P C 0.685 178.027 177.300 0.069 0.000 1.237 211 P CA 0.388 63.524 63.100 0.060 0.000 0.793 211 P CB 0.373 32.113 31.700 0.066 0.000 0.977 212 G N 0.345 109.192 108.800 0.078 0.000 2.260 212 G HA2 -0.119 3.831 3.960 -0.017 0.000 0.179 212 G HA3 -0.119 3.831 3.960 -0.017 0.000 0.179 212 G C -0.294 174.672 174.900 0.110 0.000 1.002 212 G CA -0.148 45.010 45.100 0.096 0.000 0.677 212 G HN 0.597 nan 8.290 nan 0.000 0.486 213 I N 1.321 121.946 120.570 0.092 0.000 2.619 213 I HA 0.660 4.819 4.170 -0.017 0.000 0.292 213 I C -1.179 174.975 176.117 0.061 0.000 1.100 213 I CA -0.648 60.710 61.300 0.097 0.000 1.043 213 I CB 2.280 40.347 38.000 0.111 0.000 1.239 213 I HN -0.036 nan 8.210 nan 0.000 0.420 214 T N 7.534 122.114 114.554 0.043 0.000 2.930 214 T HA 0.403 4.743 4.350 -0.017 0.000 0.313 214 T C -2.655 172.041 174.700 -0.005 0.000 1.019 214 T CA -1.040 61.075 62.100 0.023 0.000 1.004 214 T CB 1.480 70.355 68.868 0.012 0.000 0.987 214 T HN 0.278 nan 8.240 nan 0.000 0.456 215 P HA 0.321 nan 4.420 nan 0.000 0.268 215 P C -0.408 176.991 177.300 0.164 0.000 1.204 215 P CA -0.289 62.816 63.100 0.009 0.000 0.768 215 P CB 0.336 32.004 31.700 -0.053 0.000 0.842 216 I N -1.130 119.497 120.570 0.094 0.000 3.145 216 I HA 0.846 5.005 4.170 -0.017 0.000 0.313 216 I C -0.937 175.179 176.117 -0.001 0.000 1.122 216 I CA -1.010 60.324 61.300 0.056 0.000 0.987 216 I CB 2.620 40.587 38.000 -0.056 0.000 1.236 216 I HN 0.162 nan 8.210 nan 0.000 0.453 217 S N 2.749 118.318 115.700 -0.218 0.000 2.543 217 S HA 0.735 5.195 4.470 -0.017 0.000 0.271 217 S C -1.003 173.498 174.600 -0.165 0.000 1.148 217 S CA -0.699 57.384 58.200 -0.196 0.000 0.914 217 S CB 1.480 64.515 63.200 -0.275 0.000 1.096 217 S HN 0.797 nan 8.310 nan 0.000 0.471 218 I N 1.598 122.118 120.570 -0.083 0.000 2.689 218 I HA 0.790 4.950 4.170 -0.017 0.000 0.299 218 I C -0.018 176.087 176.117 -0.019 0.000 1.059 218 I CA -0.759 60.512 61.300 -0.048 0.000 1.055 218 I CB 2.246 40.233 38.000 -0.022 0.000 1.243 218 I HN 0.611 nan 8.210 nan 0.000 0.425 219 S N 3.309 119.002 115.700 -0.011 0.000 2.617 219 S HA 0.461 4.920 4.470 -0.017 0.000 0.269 219 S C -1.914 172.689 174.600 0.004 0.000 1.292 219 S CA -0.958 57.242 58.200 -0.000 0.000 1.010 219 S CB 0.970 64.174 63.200 0.006 0.000 0.944 219 S HN 0.620 nan 8.310 nan 0.000 0.536 220 P HA -0.112 nan 4.420 nan 0.000 0.217 220 P C 1.333 178.625 177.300 -0.014 0.000 1.148 220 P CA 1.251 64.351 63.100 0.000 0.000 0.828 220 P CB 0.064 31.760 31.700 -0.007 0.000 0.783 221 K N -0.298 120.086 120.400 -0.027 0.000 2.026 221 K HA -0.126 4.184 4.320 -0.017 0.000 0.208 221 K C 2.018 178.610 176.600 -0.013 0.000 1.048 221 K CA 1.677 57.942 56.287 -0.037 0.000 0.929 221 K CB -0.704 31.754 32.500 -0.070 0.000 0.713 221 K HN -0.032 nan 8.250 nan 0.000 0.439 222 A N 0.764 123.584 122.820 0.000 0.000 1.897 222 A HA -0.095 4.214 4.320 -0.017 0.000 0.215 222 A C 2.006 179.588 177.584 -0.003 0.000 1.181 222 A CA 1.163 53.204 52.037 0.006 0.000 0.620 222 A CB -0.651 18.356 19.000 0.010 0.000 0.821 222 A HN 0.374 nan 8.150 nan 0.000 0.443 223 L N 0.558 121.781 121.223 -0.000 0.000 2.043 223 L HA -0.201 4.129 4.340 -0.017 0.000 0.212 223 L C 1.837 178.687 176.870 -0.034 0.000 1.075 223 L CA 2.828 57.666 54.840 -0.004 0.000 0.752 223 L CB -0.848 41.224 42.059 0.021 0.000 0.891 223 L HN 0.467 nan 8.230 nan 0.000 0.432 224 D N -1.260 119.123 120.400 -0.029 0.000 2.144 224 D HA -0.145 4.485 4.640 -0.017 0.000 0.200 224 D C 2.159 178.442 176.300 -0.029 0.000 0.978 224 D CA 1.299 55.278 54.000 -0.035 0.000 0.833 224 D CB 0.046 40.828 40.800 -0.030 0.000 0.961 224 D HN 0.221 nan 8.370 nan 0.000 0.470 225 V N 0.707 120.610 119.914 -0.018 0.000 2.392 225 V HA -0.243 3.867 4.120 -0.017 0.000 0.249 225 V C 2.540 178.623 176.094 -0.018 0.000 1.059 225 V CA 1.342 63.635 62.300 -0.012 0.000 1.051 225 V CB -0.434 31.389 31.823 0.000 0.000 0.658 225 V HN 0.296 nan 8.190 nan 0.000 0.455 226 I N -0.601 119.954 120.570 -0.025 0.000 2.202 226 I HA -0.184 3.976 4.170 -0.017 0.000 0.242 226 I C 2.742 178.832 176.117 -0.044 0.000 1.091 226 I CA 1.282 62.562 61.300 -0.032 0.000 1.368 226 I CB -0.519 37.461 38.000 -0.034 0.000 1.058 226 I HN 0.192 nan 8.210 nan 0.000 0.410 227 R N 1.059 121.522 120.500 -0.062 0.000 2.139 227 R HA -0.176 4.154 4.340 -0.017 0.000 0.243 227 R C 0.825 177.098 176.300 -0.045 0.000 1.145 227 R CA 1.431 57.489 56.100 -0.070 0.000 0.976 227 R CB -1.004 29.245 30.300 -0.086 0.000 0.866 227 R HN 0.511 nan 8.270 nan 0.000 0.449 228 N N 0.281 118.961 118.700 -0.032 0.000 2.273 228 N HA 0.089 4.819 4.740 -0.017 0.000 0.231 228 N C -0.489 175.013 175.510 -0.013 0.000 1.134 228 N CA -0.198 52.839 53.050 -0.021 0.000 0.856 228 N CB 0.501 38.977 38.487 -0.018 0.000 1.068 228 N HN 0.007 nan 8.380 nan 0.000 0.510 229 R N 0.328 120.820 120.500 -0.013 0.000 2.643 229 R HA 0.174 4.503 4.340 -0.017 0.000 0.270 229 R C 0.923 177.222 176.300 -0.001 0.000 1.061 229 R CA 0.155 56.252 56.100 -0.006 0.000 1.107 229 R CB 0.827 31.123 30.300 -0.007 0.000 0.999 229 R HN 0.198 nan 8.270 nan 0.000 0.460 230 R N 0.010 120.512 120.500 0.004 0.000 2.240 230 R HA 0.001 4.331 4.340 -0.017 0.000 0.203 230 R C 0.182 176.489 176.300 0.011 0.000 1.011 230 R CA 0.935 57.039 56.100 0.007 0.000 1.007 230 R CB 0.355 30.661 30.300 0.010 0.000 0.911 230 R HN 0.688 nan 8.270 nan 0.000 0.468 231 T N -1.794 112.768 114.554 0.013 0.000 2.906 231 T HA 0.377 4.717 4.350 -0.017 0.000 0.295 231 T C -0.558 174.154 174.700 0.019 0.000 1.061 231 T CA -1.102 61.009 62.100 0.019 0.000 1.000 231 T CB 2.465 71.347 68.868 0.024 0.000 1.103 231 T HN -0.180 nan 8.240 nan 0.000 0.486 232 K N 1.980 122.396 120.400 0.027 0.000 2.485 232 K HA 0.266 4.575 4.320 -0.017 0.000 0.277 232 K C 0.990 177.610 176.600 0.032 0.000 0.990 232 K CA -0.162 56.145 56.287 0.034 0.000 0.994 232 K CB 0.336 32.868 32.500 0.053 0.000 0.906 232 K HN 0.835 nan 8.250 nan 0.000 0.488 233 S N 1.955 117.670 115.700 0.024 0.000 2.584 233 S HA 0.034 4.494 4.470 -0.017 0.000 0.270 233 S C 0.789 175.414 174.600 0.042 0.000 1.346 233 S CA -0.325 57.883 58.200 0.013 0.000 1.018 233 S CB 1.135 64.336 63.200 0.000 0.000 0.899 233 S HN 0.559 nan 8.310 nan 0.000 0.542 234 K N 0.289 120.712 120.400 0.038 0.000 2.288 234 K HA 0.134 4.443 4.320 -0.017 0.000 0.201 234 K C -0.337 176.323 176.600 0.100 0.000 1.048 234 K CA 0.618 56.964 56.287 0.098 0.000 0.956 234 K CB 0.031 32.642 32.500 0.184 0.000 0.746 234 K HN 0.491 nan 8.250 nan 0.000 0.461 235 V N 1.755 121.709 119.914 0.068 0.000 2.349 235 V HA 0.084 4.194 4.120 -0.017 0.000 0.284 235 V C 0.185 176.260 176.094 -0.031 0.000 1.014 235 V CA -0.671 61.591 62.300 -0.065 0.000 0.826 235 V CB 0.988 32.585 31.823 -0.376 0.000 1.009 235 V HN 0.148 nan 8.190 nan 0.000 0.431 236 F N 5.032 124.940 119.950 -0.070 0.000 2.091 236 F HA -0.281 4.236 4.527 -0.017 0.000 0.299 236 F C 1.973 177.855 175.800 0.136 0.000 1.103 236 F CA 2.434 60.457 58.000 0.039 0.000 1.228 236 F CB -0.132 38.894 39.000 0.044 0.000 0.984 236 F HN 0.594 nan 8.300 nan 0.000 0.477 237 Y N 0.220 120.542 120.300 0.037 0.000 2.228 237 Y HA -0.279 4.260 4.550 -0.018 0.000 0.285 237 Y C 0.886 176.800 175.900 0.023 0.000 1.178 237 Y CA 2.191 60.213 58.100 -0.130 0.000 1.202 237 Y CB -0.658 37.568 38.460 -0.389 0.000 0.974 237 Y HN 0.343 nan 8.280 nan 0.000 0.527 238 W N -0.480 120.866 121.300 0.077 0.000 1.887 238 W HA 0.325 4.975 4.660 -0.016 0.000 0.324 238 W C -0.711 175.767 176.519 -0.069 0.000 0.892 238 W CA -1.520 55.797 57.345 -0.046 0.000 2.330 238 W CB -1.157 28.286 29.460 -0.028 0.000 1.197 238 W HN -0.204 nan 8.180 nan 0.000 0.547 239 D N 2.073 122.509 120.400 0.060 0.000 2.412 239 D HA -0.057 4.573 4.640 -0.017 0.000 0.257 239 D C 0.873 177.124 176.300 -0.081 0.000 1.217 239 D CA 0.346 54.329 54.000 -0.028 0.000 0.897 239 D CB 1.232 41.939 40.800 -0.154 0.000 1.132 239 D HN 0.076 nan 8.370 nan 0.000 0.493 240 L N 4.544 125.762 121.223 -0.008 0.000 2.313 240 L HA -0.026 4.304 4.340 -0.017 0.000 0.214 240 L C 2.156 179.074 176.870 0.082 0.000 1.119 240 L CA 0.762 55.613 54.840 0.018 0.000 0.809 240 L CB -0.671 41.407 42.059 0.031 0.000 0.933 240 L HN 0.572 nan 8.230 nan 0.000 0.449 241 L N -1.650 119.581 121.223 0.013 0.000 2.027 241 L HA -0.198 4.131 4.340 -0.017 0.000 0.206 241 L C 2.350 179.259 176.870 0.065 0.000 1.074 241 L CA 1.074 55.924 54.840 0.017 0.000 0.745 241 L CB -0.485 41.515 42.059 -0.099 0.000 0.898 241 L HN 0.210 nan 8.230 nan 0.000 0.433 242 L N -0.764 120.373 121.223 -0.143 0.000 2.056 242 L HA -0.204 4.126 4.340 -0.017 0.000 0.207 242 L C 2.531 179.163 176.870 -0.398 0.000 1.078 242 L CA 0.746 55.385 54.840 -0.335 0.000 0.749 242 L CB -0.360 41.284 42.059 -0.692 0.000 0.901 242 L HN 0.239 nan 8.230 nan 0.000 0.433 243 L N 0.149 121.153 121.223 -0.365 0.000 2.023 243 L HA 0.012 4.342 4.340 -0.017 0.000 0.205 243 L C 2.442 179.400 176.870 0.147 0.000 1.073 243 L CA 1.967 56.758 54.840 -0.082 0.000 0.745 243 L CB -1.089 40.977 42.059 0.011 0.000 0.900 243 L HN 0.122 nan 8.230 nan 0.000 0.435 244 G N -0.164 108.675 108.800 0.064 0.000 2.503 244 G HA2 -0.426 3.524 3.960 -0.017 0.000 0.221 244 G HA3 -0.426 3.524 3.960 -0.017 0.000 0.221 244 G C 1.542 176.283 174.900 -0.265 0.000 1.131 244 G CA 1.044 46.063 45.100 -0.135 0.000 0.756 244 G HN 0.574 nan 8.290 nan 0.000 0.572 245 N N -0.094 118.656 118.700 0.083 0.000 2.043 245 N HA -0.216 4.514 4.740 -0.017 0.000 0.193 245 N C 2.087 177.634 175.510 0.061 0.000 1.037 245 N CA 1.689 54.821 53.050 0.137 0.000 0.851 245 N CB -0.422 38.194 38.487 0.216 0.000 1.027 245 N HN 0.389 nan 8.380 nan 0.000 0.422 246 Y N -0.190 120.111 120.300 0.001 0.000 2.333 246 Y HA -0.102 4.437 4.550 -0.017 0.000 0.290 246 Y C 1.335 177.141 175.900 -0.158 0.000 1.144 246 Y CA 1.228 59.293 58.100 -0.059 0.000 1.228 246 Y CB -0.670 37.770 38.460 -0.034 0.000 0.985 246 Y HN 0.136 nan 8.280 nan 0.000 0.542 247 W N 0.757 121.885 121.300 -0.287 0.000 3.180 247 W HA 0.274 4.924 4.660 -0.016 0.000 0.254 247 W C 1.620 177.912 176.519 -0.379 0.000 1.318 247 W CA 1.166 58.299 57.345 -0.354 0.000 1.608 247 W CB -0.311 29.027 29.460 -0.202 0.000 1.124 247 W HN 0.242 nan 8.180 nan 0.000 0.694 248 G N -0.411 108.243 108.800 -0.243 0.000 2.246 248 G HA2 -0.328 3.622 3.960 -0.017 0.000 0.273 248 G HA3 -0.328 3.622 3.960 -0.017 0.000 0.273 248 G C 0.502 175.264 174.900 -0.229 0.000 1.055 248 G CA 0.196 45.140 45.100 -0.259 0.000 0.851 248 G HN 0.338 nan 8.290 nan 0.000 0.500 249 C N -0.994 118.068 119.300 -0.398 0.000 2.673 249 C HA 0.432 4.882 4.460 -0.017 0.000 0.264 249 C C 1.132 175.849 174.990 -0.456 0.000 1.304 249 C CA 0.174 58.892 59.018 -0.499 0.000 1.727 249 C CB -1.048 26.230 27.740 -0.769 0.000 1.932 249 C HN 0.568 nan 8.230 nan 0.000 0.563 250 Y N -0.182 120.113 120.300 -0.008 0.000 2.659 250 Y HA 0.350 4.889 4.550 -0.017 0.000 0.333 250 Y C 0.106 175.997 175.900 -0.015 0.000 1.064 250 Y CA -1.166 56.928 58.100 -0.010 0.000 1.141 250 Y CB 0.524 38.980 38.460 -0.007 0.000 1.316 250 Y HN -0.089 nan 8.280 nan 0.000 0.509 251 D N 2.242 122.745 120.400 0.171 0.000 2.713 251 D HA 0.148 4.777 4.640 -0.017 0.000 0.229 251 D C -0.835 175.513 176.300 0.081 0.000 1.136 251 D CA 0.279 54.329 54.000 0.083 0.000 1.010 251 D CB -0.143 40.690 40.800 0.056 0.000 1.084 251 D HN 0.607 nan 8.370 nan 0.000 0.495 252 E N 1.017 121.272 120.200 0.093 0.000 2.383 252 E HA 0.354 4.693 4.350 -0.017 0.000 0.275 252 E C -2.463 174.175 176.600 0.063 0.000 0.918 252 E CA -1.868 54.583 56.400 0.085 0.000 0.764 252 E CB 2.093 31.867 29.700 0.123 0.000 1.252 252 E HN -0.012 nan 8.360 nan 0.000 0.449 253 P HA 0.055 nan 4.420 nan 0.000 0.271 253 P C -0.956 176.407 177.300 0.105 0.000 1.216 253 P CA -0.170 62.971 63.100 0.067 0.000 0.776 253 P CB 0.645 32.392 31.700 0.078 0.000 0.881 254 K N 3.002 123.463 120.400 0.102 0.000 2.401 254 K HA 0.220 4.529 4.320 -0.017 0.000 0.278 254 K C 0.552 177.412 176.600 0.434 0.000 1.018 254 K CA -0.012 56.386 56.287 0.185 0.000 0.981 254 K CB 0.646 33.140 32.500 -0.011 0.000 0.933 254 K HN 0.398 nan 8.250 nan 0.000 0.477 255 R N 1.610 122.376 120.500 0.443 0.000 2.778 255 R HA 0.158 4.487 4.340 -0.017 0.000 0.277 255 R C -0.837 175.821 176.300 0.596 0.000 0.977 255 R CA -1.063 55.325 56.100 0.481 0.000 0.950 255 R CB 0.954 31.427 30.300 0.288 0.000 1.165 255 R HN 0.503 nan 8.270 nan 0.000 0.474 256 Y N 2.813 123.404 120.300 0.484 0.000 2.721 256 Y HA -0.147 4.393 4.550 -0.017 0.000 0.329 256 Y C 0.595 176.623 175.900 0.213 0.000 1.211 256 Y CA 1.116 59.403 58.100 0.312 0.000 1.512 256 Y CB 0.132 38.738 38.460 0.242 0.000 1.249 256 Y HN 0.611 nan 8.280 nan 0.000 0.549 257 H N 5.125 123.757 119.070 -0.730 0.000 2.329 257 H HA 0.132 4.678 4.556 -0.017 0.000 0.285 257 H C -0.333 174.504 175.328 -0.818 0.000 1.062 257 H CA 0.674 56.376 56.048 -0.577 0.000 1.511 257 H CB 0.526 30.123 29.762 -0.276 0.000 1.471 257 H HN 0.793 nan 8.280 nan 0.000 0.613 258 H N -0.337 118.205 119.070 -0.880 0.000 2.990 258 H HA 0.271 4.817 4.556 -0.017 0.000 0.343 258 H C -1.155 174.058 175.328 -0.191 0.000 1.270 258 H CA -0.696 55.044 56.048 -0.514 0.000 1.118 258 H CB 1.134 30.714 29.762 -0.304 0.000 1.861 258 H HN 0.052 nan 8.280 nan 0.000 0.544 259 T N 2.492 117.099 114.554 0.089 0.000 2.779 259 T HA 0.313 4.653 4.350 -0.017 0.000 0.296 259 T C 0.936 175.651 174.700 0.026 0.000 0.938 259 T CA -0.392 61.729 62.100 0.035 0.000 1.119 259 T CB 0.257 69.201 68.868 0.126 0.000 0.891 259 T HN 0.509 nan 8.240 nan 0.000 0.526 260 V N 1.113 120.962 119.914 -0.109 0.000 3.036 260 V HA 0.769 4.879 4.120 -0.017 0.000 0.308 260 V C 0.569 176.687 176.094 0.040 0.000 1.070 260 V CA -1.346 60.975 62.300 0.034 0.000 1.056 260 V CB 0.601 32.445 31.823 0.035 0.000 1.084 260 V HN 0.905 nan 8.190 nan 0.000 0.471 261 A N 2.336 125.200 122.820 0.072 0.000 2.922 261 A HA 0.447 4.757 4.320 -0.017 0.000 0.298 261 A C 1.451 178.950 177.584 -0.142 0.000 1.588 261 A CA 0.208 52.249 52.037 0.007 0.000 1.288 261 A CB -0.921 18.116 19.000 0.061 0.000 1.130 261 A HN 1.176 nan 8.150 nan 0.000 0.557 262 S N 2.214 117.760 115.700 -0.257 0.000 2.380 262 S HA -0.263 4.197 4.470 -0.017 0.000 0.229 262 S C 1.764 175.753 174.600 -1.017 0.000 1.043 262 S CA 1.846 59.648 58.200 -0.663 0.000 1.038 262 S CB -0.472 62.395 63.200 -0.555 0.000 0.872 262 S HN 0.847 nan 8.310 nan 0.000 0.456 263 N N 1.848 120.279 118.700 -0.447 0.000 2.120 263 N HA -0.003 4.726 4.740 -0.017 0.000 0.188 263 N C 1.815 177.264 175.510 -0.101 0.000 1.024 263 N CA 1.236 54.185 53.050 -0.168 0.000 0.852 263 N CB -0.474 38.034 38.487 0.035 0.000 1.003 263 N HN 0.372 nan 8.380 nan 0.000 0.424 264 L N 1.169 122.343 121.223 -0.081 0.000 2.046 264 L HA -0.113 4.216 4.340 -0.017 0.000 0.208 264 L C 2.342 179.200 176.870 -0.019 0.000 1.077 264 L CA 0.919 55.753 54.840 -0.010 0.000 0.747 264 L CB -0.433 41.645 42.059 0.031 0.000 0.896 264 L HN 0.102 nan 8.230 nan 0.000 0.432 265 I N -0.781 119.720 120.570 -0.115 0.000 2.226 265 I HA -0.307 3.853 4.170 -0.017 0.000 0.245 265 I C 2.403 178.530 176.117 0.017 0.000 1.100 265 I CA 1.514 62.780 61.300 -0.057 0.000 1.374 265 I CB -0.386 37.547 38.000 -0.111 0.000 1.057 265 I HN 0.097 nan 8.210 nan 0.000 0.413 266 F N 1.025 121.007 119.950 0.053 0.000 2.091 266 F HA -0.310 4.207 4.527 -0.017 0.000 0.299 266 F C 2.729 178.550 175.800 0.036 0.000 1.103 266 F CA 0.863 58.884 58.000 0.036 0.000 1.228 266 F CB -0.627 38.389 39.000 0.027 0.000 0.984 266 F HN 0.059 nan 8.300 nan 0.000 0.477 267 A N 0.161 123.106 122.820 0.208 0.000 1.898 267 A HA -0.169 4.141 4.320 -0.017 0.000 0.216 267 A C 2.028 179.668 177.584 0.094 0.000 1.181 267 A CA 1.447 53.563 52.037 0.132 0.000 0.620 267 A CB -0.974 18.086 19.000 0.100 0.000 0.819 267 A HN 0.356 nan 8.150 nan 0.000 0.442 268 L N -0.226 121.047 121.223 0.084 0.000 2.046 268 L HA -0.134 4.196 4.340 -0.017 0.000 0.208 268 L C 2.456 179.365 176.870 0.065 0.000 1.077 268 L CA 2.075 56.952 54.840 0.062 0.000 0.747 268 L CB -0.587 41.511 42.059 0.065 0.000 0.896 268 L HN 0.391 nan 8.230 nan 0.000 0.432 269 R N -0.024 120.535 120.500 0.099 0.000 2.080 269 R HA -0.178 4.151 4.340 -0.017 0.000 0.236 269 R C 2.038 178.377 176.300 0.064 0.000 1.137 269 R CA 1.954 58.109 56.100 0.093 0.000 0.943 269 R CB -0.464 29.916 30.300 0.133 0.000 0.846 269 R HN 0.487 nan 8.270 nan 0.000 0.431 270 E N 0.213 120.455 120.200 0.070 0.000 2.072 270 E HA -0.125 4.214 4.350 -0.017 0.000 0.191 270 E C 1.942 178.560 176.600 0.031 0.000 0.985 270 E CA 1.172 57.599 56.400 0.045 0.000 0.801 270 E CB -0.298 29.430 29.700 0.048 0.000 0.750 270 E HN 0.422 nan 8.360 nan 0.000 0.452 271 A N 1.480 124.319 122.820 0.032 0.000 1.883 271 A HA -0.174 4.135 4.320 -0.017 0.000 0.217 271 A C 2.406 179.995 177.584 0.009 0.000 1.186 271 A CA 1.327 53.373 52.037 0.016 0.000 0.624 271 A CB -0.824 18.183 19.000 0.010 0.000 0.822 271 A HN 0.176 nan 8.150 nan 0.000 0.444 272 L N -0.729 120.500 121.223 0.010 0.000 2.083 272 L HA -0.191 4.139 4.340 -0.017 0.000 0.209 272 L C 3.051 179.935 176.870 0.024 0.000 1.083 272 L CA 1.091 55.939 54.840 0.013 0.000 0.752 272 L CB -0.606 41.458 42.059 0.009 0.000 0.899 272 L HN 0.417 nan 8.230 nan 0.000 0.433 273 A N -0.521 122.308 122.820 0.016 0.000 1.933 273 A HA -0.254 4.056 4.320 -0.017 0.000 0.218 273 A C 2.277 179.863 177.584 0.004 0.000 1.175 273 A CA 1.613 53.652 52.037 0.003 0.000 0.628 273 A CB -0.456 18.546 19.000 0.003 0.000 0.814 273 A HN 0.476 nan 8.150 nan 0.000 0.444 274 Q N -0.866 118.940 119.800 0.011 0.000 2.020 274 Q HA -0.179 4.150 4.340 -0.017 0.000 0.202 274 Q C 2.114 178.126 176.000 0.020 0.000 0.982 274 Q CA 1.810 57.619 55.803 0.010 0.000 0.838 274 Q CB -0.425 28.318 28.738 0.009 0.000 0.899 274 Q HN 0.905 nan 8.270 nan 0.000 0.423 275 I N -1.546 119.044 120.570 0.033 0.000 2.676 275 I HA -0.045 4.115 4.170 -0.017 0.000 0.259 275 I C 1.938 178.134 176.117 0.132 0.000 1.194 275 I CA 1.356 62.692 61.300 0.061 0.000 1.473 275 I CB -0.133 37.887 38.000 0.033 0.000 1.096 275 I HN 0.008 nan 8.210 nan 0.000 0.443 276 A N 0.809 123.685 122.820 0.093 0.000 1.897 276 A HA -0.124 4.185 4.320 -0.017 0.000 0.215 276 A C 2.214 179.781 177.584 -0.029 0.000 1.181 276 A CA 1.721 53.757 52.037 -0.002 0.000 0.620 276 A CB -0.752 18.173 19.000 -0.125 0.000 0.821 276 A HN 0.558 nan 8.150 nan 0.000 0.443 277 E N -0.624 119.567 120.200 -0.015 0.000 2.110 277 E HA -0.184 4.156 4.350 -0.017 0.000 0.193 277 E C 2.013 178.613 176.600 0.001 0.000 0.988 277 E CA 1.330 57.719 56.400 -0.018 0.000 0.804 277 E CB -0.043 29.649 29.700 -0.014 0.000 0.745 277 E HN 0.784 nan 8.360 nan 0.000 0.458 278 E N -0.167 120.045 120.200 0.020 0.000 2.230 278 E HA 0.015 4.354 4.350 -0.017 0.000 0.192 278 E C 0.184 176.814 176.600 0.051 0.000 0.987 278 E CA 0.586 57.002 56.400 0.027 0.000 0.841 278 E CB 0.304 30.018 29.700 0.022 0.000 0.783 278 E HN 0.196 nan 8.360 nan 0.000 0.481 279 G N 0.629 109.485 108.800 0.095 0.000 2.895 279 G HA2 -0.226 3.723 3.960 -0.017 0.000 0.686 279 G HA3 -0.226 3.723 3.960 -0.017 0.000 0.686 279 G C 0.266 175.248 174.900 0.137 0.000 1.108 279 G CA -0.134 45.065 45.100 0.165 0.000 0.761 279 G HN 0.207 nan 8.290 nan 0.000 0.611 280 L N 0.707 122.023 121.223 0.156 0.000 1.978 280 L HA -0.175 4.155 4.340 -0.017 0.000 0.218 280 L C 2.908 179.767 176.870 -0.019 0.000 1.075 280 L CA 2.591 57.403 54.840 -0.048 0.000 0.767 280 L CB -0.253 41.648 42.059 -0.262 0.000 0.890 280 L HN 0.917 nan 8.230 nan 0.000 0.434 281 E N -0.144 120.066 120.200 0.016 0.000 2.070 281 E HA -0.255 4.085 4.350 -0.017 0.000 0.197 281 E C 1.896 178.510 176.600 0.023 0.000 1.004 281 E CA 1.533 57.948 56.400 0.025 0.000 0.805 281 E CB -0.026 29.704 29.700 0.049 0.000 0.744 281 E HN 0.537 nan 8.360 nan 0.000 0.451 282 N N 0.407 119.125 118.700 0.029 0.000 2.223 282 N HA -0.168 4.562 4.740 -0.017 0.000 0.185 282 N C 1.846 177.361 175.510 0.009 0.000 1.016 282 N CA 0.882 53.944 53.050 0.020 0.000 0.863 282 N CB -0.164 38.337 38.487 0.022 0.000 0.983 282 N HN 0.330 nan 8.380 nan 0.000 0.429 283 Q N 0.648 120.450 119.800 0.004 0.000 2.083 283 Q HA 0.037 4.367 4.340 -0.017 0.000 0.198 283 Q C 2.279 178.270 176.000 -0.015 0.000 0.969 283 Q CA 0.662 56.461 55.803 -0.008 0.000 0.838 283 Q CB 0.006 28.736 28.738 -0.015 0.000 0.900 283 Q HN 0.399 nan 8.270 nan 0.000 0.436 284 I N 0.743 121.304 120.570 -0.016 0.000 2.208 284 I HA -0.312 3.848 4.170 -0.017 0.000 0.245 284 I C 2.325 178.442 176.117 0.001 0.000 1.097 284 I CA 1.268 62.563 61.300 -0.009 0.000 1.363 284 I CB -0.176 37.823 38.000 -0.003 0.000 1.051 284 I HN 0.134 nan 8.210 nan 0.000 0.413 285 K N 0.432 120.835 120.400 0.006 0.000 2.002 285 K HA -0.215 4.095 4.320 -0.017 0.000 0.209 285 K C 2.287 178.884 176.600 -0.006 0.000 1.048 285 K CA 1.438 57.729 56.287 0.007 0.000 0.930 285 K CB -0.210 32.298 32.500 0.012 0.000 0.714 285 K HN 0.105 nan 8.250 nan 0.000 0.438 286 R N 0.944 121.438 120.500 -0.010 0.000 2.119 286 R HA -0.169 4.161 4.340 -0.017 0.000 0.246 286 R C 2.183 178.463 176.300 -0.033 0.000 1.146 286 R CA 1.689 57.777 56.100 -0.019 0.000 0.962 286 R CB 0.031 30.321 30.300 -0.016 0.000 0.863 286 R HN 0.140 nan 8.270 nan 0.000 0.442 287 R N -0.320 120.160 120.500 -0.033 0.000 2.073 287 R HA -0.030 4.300 4.340 -0.017 0.000 0.229 287 R C 2.376 178.638 176.300 -0.063 0.000 1.120 287 R CA 1.331 57.401 56.100 -0.049 0.000 0.967 287 R CB -0.300 29.976 30.300 -0.040 0.000 0.862 287 R HN 0.267 nan 8.270 nan 0.000 0.436 288 I N 1.334 121.882 120.570 -0.037 0.000 2.118 288 I HA -0.304 3.856 4.170 -0.017 0.000 0.241 288 I C 2.084 178.157 176.117 -0.072 0.000 1.070 288 I CA 1.633 62.911 61.300 -0.036 0.000 1.327 288 I CB -0.227 37.775 38.000 0.004 0.000 1.034 288 I HN 0.198 nan 8.210 nan 0.000 0.405 289 E N -0.265 119.902 120.200 -0.055 0.000 2.118 289 E HA -0.245 4.095 4.350 -0.017 0.000 0.195 289 E C 2.297 178.836 176.600 -0.102 0.000 0.992 289 E CA 1.576 57.939 56.400 -0.062 0.000 0.804 289 E CB -0.197 29.480 29.700 -0.038 0.000 0.741 289 E HN 0.545 nan 8.360 nan 0.000 0.458 290 C N 0.261 119.494 119.300 -0.111 0.000 2.440 290 C HA -0.043 4.407 4.460 -0.017 0.000 0.278 290 C C 2.840 177.688 174.990 -0.237 0.000 1.295 290 C CA 0.750 59.688 59.018 -0.134 0.000 1.738 290 C CB -0.858 26.818 27.740 -0.108 0.000 1.987 290 C HN 0.538 nan 8.230 nan 0.000 0.492 291 A N -0.356 122.274 122.820 -0.316 0.000 1.902 291 A HA -0.190 4.120 4.320 -0.017 0.000 0.217 291 A C 2.156 179.169 177.584 -0.951 0.000 1.181 291 A CA 1.466 53.118 52.037 -0.641 0.000 0.623 291 A CB -0.480 18.188 19.000 -0.553 0.000 0.818 291 A HN 0.600 nan 8.150 nan 0.000 0.443 292 Q N 0.009 119.518 119.800 -0.485 0.000 2.002 292 Q HA -0.155 4.175 4.340 -0.017 0.000 0.204 292 Q C 2.158 178.049 176.000 -0.181 0.000 0.988 292 Q CA 1.747 57.400 55.803 -0.251 0.000 0.843 292 Q CB -0.625 28.068 28.738 -0.075 0.000 0.908 292 Q HN 0.770 nan 8.270 nan 0.000 0.420 293 I N 0.571 121.053 120.570 -0.147 0.000 2.248 293 I HA -0.306 3.853 4.170 -0.017 0.000 0.248 293 I C 2.344 178.404 176.117 -0.094 0.000 1.107 293 I CA 0.762 62.010 61.300 -0.086 0.000 1.373 293 I CB -0.384 37.576 38.000 -0.067 0.000 1.055 293 I HN 0.149 nan 8.210 nan 0.000 0.418 294 L N 0.385 121.490 121.223 -0.197 0.000 2.017 294 L HA -0.231 4.099 4.340 -0.017 0.000 0.208 294 L C 2.456 179.319 176.870 -0.011 0.000 1.073 294 L CA 1.894 56.640 54.840 -0.157 0.000 0.745 294 L CB -0.824 41.074 42.059 -0.269 0.000 0.894 294 L HN 0.193 nan 8.230 nan 0.000 0.432 295 Y N -0.127 120.161 120.300 -0.019 0.000 2.128 295 Y HA -0.291 4.251 4.550 -0.014 0.000 0.284 295 Y C 2.555 178.459 175.900 0.006 0.000 1.154 295 Y CA 1.171 59.268 58.100 -0.005 0.000 1.149 295 Y CB -0.428 38.031 38.460 -0.001 0.000 0.976 295 Y HN 0.305 nan 8.280 nan 0.000 0.505 296 E N 0.155 120.447 120.200 0.153 0.000 2.033 296 E HA -0.226 4.114 4.350 -0.017 0.000 0.199 296 E C 2.538 179.184 176.600 0.078 0.000 1.011 296 E CA 1.113 57.570 56.400 0.094 0.000 0.815 296 E CB -0.580 29.154 29.700 0.057 0.000 0.755 296 E HN 0.560 nan 8.360 nan 0.000 0.451 297 G N 1.025 109.859 108.800 0.056 0.000 2.442 297 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.219 297 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.219 297 G C 1.566 176.508 174.900 0.070 0.000 1.141 297 G CA 0.573 45.702 45.100 0.049 0.000 0.763 297 G HN 0.070 nan 8.290 nan 0.000 0.554 298 L N 0.508 121.777 121.223 0.076 0.000 2.027 298 L HA 0.045 4.375 4.340 -0.017 0.000 0.206 298 L C 3.215 180.160 176.870 0.125 0.000 1.074 298 L CA 0.961 55.854 54.840 0.088 0.000 0.745 298 L CB -0.888 41.218 42.059 0.078 0.000 0.898 298 L HN 0.326 nan 8.230 nan 0.000 0.433 299 G N 0.117 108.985 108.800 0.114 0.000 2.628 299 G HA2 -0.346 3.604 3.960 -0.017 0.000 0.217 299 G HA3 -0.346 3.604 3.960 -0.017 0.000 0.217 299 G C 1.537 176.508 174.900 0.119 0.000 1.240 299 G CA 0.861 46.024 45.100 0.105 0.000 0.792 299 G HN 0.252 nan 8.290 nan 0.000 0.593 300 K N -0.367 120.097 120.400 0.106 0.000 2.520 300 K HA -0.010 4.300 4.320 -0.017 0.000 0.198 300 K C 2.115 178.820 176.600 0.174 0.000 1.045 300 K CA 0.865 57.218 56.287 0.111 0.000 0.934 300 K CB -0.156 32.389 32.500 0.075 0.000 0.766 300 K HN 0.374 nan 8.250 nan 0.000 0.483 301 M N -1.351 118.391 119.600 0.236 0.000 2.333 301 M HA 0.114 4.583 4.480 -0.017 0.000 0.257 301 M C 0.633 177.193 176.300 0.433 0.000 1.078 301 M CA 0.233 55.798 55.300 0.442 0.000 1.005 301 M CB 1.359 34.243 32.600 0.472 0.000 1.444 301 M HN 0.249 nan 8.290 nan 0.000 0.496 302 G N 2.099 111.059 108.800 0.267 0.000 2.176 302 G HA2 -0.234 3.715 3.960 -0.017 0.000 0.252 302 G HA3 -0.234 3.715 3.960 -0.017 0.000 0.252 302 G C -0.254 174.789 174.900 0.238 0.000 1.024 302 G CA -0.091 45.135 45.100 0.210 0.000 0.755 302 G HN 0.396 nan 8.290 nan 0.000 0.507 303 L N -0.211 121.149 121.223 0.228 0.000 2.322 303 L HA 0.581 4.911 4.340 -0.017 0.000 0.279 303 L C 0.119 177.080 176.870 0.151 0.000 1.036 303 L CA -0.814 54.153 54.840 0.212 0.000 0.807 303 L CB 1.383 43.568 42.059 0.210 0.000 1.226 303 L HN 0.088 nan 8.230 nan 0.000 0.433 304 D N 1.819 122.309 120.400 0.149 0.000 2.163 304 D HA 0.517 5.147 4.640 -0.017 0.000 0.248 304 D C -0.657 175.708 176.300 0.108 0.000 1.035 304 D CA -0.198 53.863 54.000 0.103 0.000 0.872 304 D CB 1.712 42.563 40.800 0.084 0.000 1.183 304 D HN 0.215 nan 8.370 nan 0.000 0.445 305 I N 3.172 123.781 120.570 0.064 0.000 2.359 305 I HA 0.148 4.308 4.170 -0.017 0.000 0.294 305 I C 0.691 176.862 176.117 0.091 0.000 0.987 305 I CA -0.649 60.696 61.300 0.076 0.000 1.225 305 I CB 1.309 39.303 38.000 -0.010 0.000 1.366 305 I HN 0.512 nan 8.210 nan 0.000 0.466 306 F N 6.435 126.385 119.950 -0.001 0.000 2.120 306 F HA -0.115 4.407 4.527 -0.007 0.000 0.300 306 F C 1.087 176.875 175.800 -0.020 0.000 1.095 306 F CA 1.312 59.306 58.000 -0.009 0.000 1.249 306 F CB 0.343 39.339 39.000 -0.007 0.000 0.995 306 F HN 0.121 nan 8.300 nan 0.000 0.480 307 V N 2.375 122.395 119.914 0.178 0.000 2.322 307 V HA 0.063 4.172 4.120 -0.017 0.000 0.258 307 V C 0.980 177.054 176.094 -0.033 0.000 1.074 307 V CA -0.371 61.963 62.300 0.058 0.000 0.909 307 V CB 0.811 32.713 31.823 0.131 0.000 1.090 307 V HN 0.139 nan 8.190 nan 0.000 0.486 308 K N 3.416 123.763 120.400 -0.088 0.000 2.009 308 K HA -0.132 4.177 4.320 -0.017 0.000 0.210 308 K C 1.032 177.578 176.600 -0.089 0.000 1.049 308 K CA 1.302 57.535 56.287 -0.090 0.000 0.929 308 K CB -0.148 32.294 32.500 -0.096 0.000 0.714 308 K HN 0.689 nan 8.250 nan 0.000 0.440 309 D N -0.003 120.363 120.400 -0.057 0.000 2.358 309 D HA 0.023 4.653 4.640 -0.017 0.000 0.258 309 D C -1.903 174.317 176.300 -0.134 0.000 1.223 309 D CA -1.928 52.017 54.000 -0.093 0.000 0.886 309 D CB 1.213 41.963 40.800 -0.084 0.000 1.120 309 D HN -0.014 nan 8.370 nan 0.000 0.482 310 P HA -0.144 nan 4.420 nan 0.000 0.218 310 P C 1.269 178.493 177.300 -0.127 0.000 1.148 310 P CA 0.791 63.784 63.100 -0.177 0.000 0.822 310 P CB 0.116 31.728 31.700 -0.147 0.000 0.784 311 R N -0.647 119.738 120.500 -0.192 0.000 2.237 311 R HA -0.130 4.200 4.340 -0.017 0.000 0.219 311 R C 1.148 177.365 176.300 -0.138 0.000 1.080 311 R CA 1.275 57.258 56.100 -0.195 0.000 0.995 311 R CB -0.472 29.647 30.300 -0.301 0.000 0.875 311 R HN 0.371 nan 8.270 nan 0.000 0.462 312 H N -1.019 118.037 119.070 -0.022 0.000 2.586 312 H HA 0.222 4.767 4.556 -0.019 0.000 0.273 312 H C -0.015 175.313 175.328 0.001 0.000 0.997 312 H CA -0.458 55.582 56.048 -0.013 0.000 1.177 312 H CB 0.523 30.269 29.762 -0.026 0.000 1.471 312 H HN -0.088 nan 8.280 nan 0.000 0.538 313 R N 1.659 122.215 120.500 0.095 0.000 2.389 313 R HA 0.113 4.443 4.340 -0.017 0.000 0.295 313 R C -0.714 175.646 176.300 0.101 0.000 1.075 313 R CA -0.615 55.536 56.100 0.085 0.000 1.005 313 R CB 0.997 31.318 30.300 0.036 0.000 0.987 313 R HN 0.066 nan 8.270 nan 0.000 0.452 314 L N 6.702 127.975 121.223 0.084 0.000 2.369 314 L HA 0.225 4.554 4.340 -0.017 0.000 0.279 314 L C -1.933 174.993 176.870 0.094 0.000 1.108 314 L CA -1.553 53.319 54.840 0.054 0.000 0.852 314 L CB 1.166 43.236 42.059 0.018 0.000 1.169 314 L HN 0.473 nan 8.230 nan 0.000 0.452 315 P HA -0.119 nan 4.420 nan 0.000 0.219 315 P C 1.140 178.443 177.300 0.006 0.000 1.146 315 P CA 1.592 64.730 63.100 0.064 0.000 0.808 315 P CB -0.012 31.701 31.700 0.021 0.000 0.779 316 T N -4.705 109.849 114.554 -0.000 0.000 3.088 316 T HA 0.128 4.467 4.350 -0.017 0.000 0.259 316 T C 0.547 175.240 174.700 -0.013 0.000 1.122 316 T CA 0.200 62.286 62.100 -0.022 0.000 1.095 316 T CB -0.422 68.430 68.868 -0.026 0.000 0.930 316 T HN -0.172 nan 8.240 nan 0.000 0.508 317 V N 1.450 121.374 119.914 0.017 0.000 2.623 317 V HA 0.535 4.644 4.120 -0.017 0.000 0.304 317 V C -0.780 175.349 176.094 0.057 0.000 1.054 317 V CA -0.812 61.504 62.300 0.026 0.000 0.882 317 V CB 2.038 33.886 31.823 0.042 0.000 1.002 317 V HN 0.311 nan 8.190 nan 0.000 0.424 318 T N 2.867 117.451 114.554 0.051 0.000 2.848 318 T HA 0.627 4.967 4.350 -0.017 0.000 0.285 318 T C 0.264 175.011 174.700 0.079 0.000 0.995 318 T CA -0.490 61.670 62.100 0.101 0.000 0.970 318 T CB 1.817 70.774 68.868 0.149 0.000 0.976 318 T HN 0.966 nan 8.240 nan 0.000 0.441 319 G N 2.233 111.093 108.800 0.100 0.000 2.338 319 G HA2 0.631 4.581 3.960 -0.017 0.000 0.298 319 G HA3 0.631 4.581 3.960 -0.017 0.000 0.298 319 G C -0.509 174.493 174.900 0.170 0.000 1.140 319 G CA -0.572 44.587 45.100 0.099 0.000 0.860 319 G HN 0.760 nan 8.290 nan 0.000 0.470 320 I N 3.575 124.273 120.570 0.214 0.000 2.355 320 I HA 0.193 4.353 4.170 -0.017 0.000 0.288 320 I C 0.052 176.386 176.117 0.362 0.000 0.999 320 I CA -0.754 60.712 61.300 0.276 0.000 1.163 320 I CB 1.772 39.936 38.000 0.273 0.000 1.316 320 I HN 0.151 nan 8.210 nan 0.000 0.454 321 M N 6.548 126.307 119.600 0.265 0.000 2.217 321 M HA 0.267 4.737 4.480 -0.017 0.000 0.352 321 M C 0.046 176.452 176.300 0.176 0.000 1.376 321 M CA -0.300 55.105 55.300 0.175 0.000 1.107 321 M CB 0.265 32.951 32.600 0.145 0.000 1.723 321 M HN 0.331 nan 8.290 nan 0.000 0.461 322 I N 5.257 125.788 120.570 -0.065 0.000 2.662 322 I HA 0.079 4.239 4.170 -0.017 0.000 0.285 322 I C -1.950 174.210 176.117 0.071 0.000 1.161 322 I CA -1.372 59.836 61.300 -0.154 0.000 1.415 322 I CB -0.691 37.129 38.000 -0.300 0.000 1.385 322 I HN 0.299 nan 8.210 nan 0.000 0.552 323 P HA 0.159 nan 4.420 nan 0.000 0.274 323 P C 0.715 178.108 177.300 0.156 0.000 1.246 323 P CA -0.540 62.672 63.100 0.187 0.000 0.795 323 P CB 0.848 32.704 31.700 0.260 0.000 1.006 324 K N 1.497 121.979 120.400 0.138 0.000 2.052 324 K HA -0.177 4.133 4.320 -0.017 0.000 0.215 324 K C 1.982 178.632 176.600 0.083 0.000 1.053 324 K CA 2.504 58.845 56.287 0.090 0.000 0.934 324 K CB -1.389 31.153 32.500 0.071 0.000 0.717 324 K HN 0.622 nan 8.250 nan 0.000 0.450 325 G N -0.614 108.252 108.800 0.109 0.000 2.534 325 G HA2 0.028 3.978 3.960 -0.017 0.000 0.217 325 G HA3 0.028 3.978 3.960 -0.017 0.000 0.217 325 G C -0.146 174.759 174.900 0.009 0.000 1.128 325 G CA 0.559 45.687 45.100 0.047 0.000 0.784 325 G HN 0.170 nan 8.290 nan 0.000 0.542 326 V N 0.741 120.757 119.914 0.170 0.000 2.472 326 V HA 0.291 4.401 4.120 -0.017 0.000 0.290 326 V C -0.662 175.668 176.094 0.393 0.000 1.037 326 V CA -1.305 61.254 62.300 0.432 0.000 0.908 326 V CB 1.956 34.167 31.823 0.647 0.000 0.985 326 V HN 0.082 nan 8.190 nan 0.000 0.454 327 D N 4.552 125.334 120.400 0.637 0.000 2.393 327 D HA 0.071 4.701 4.640 -0.017 0.000 0.232 327 D C 1.118 177.568 176.300 0.250 0.000 1.192 327 D CA -0.662 53.501 54.000 0.272 0.000 0.882 327 D CB 0.592 41.500 40.800 0.180 0.000 1.038 327 D HN 0.729 nan 8.370 nan 0.000 0.499 328 W N 3.315 124.672 121.300 0.095 0.000 2.358 328 W HA -0.159 4.491 4.660 -0.016 0.000 0.303 328 W C 1.183 177.904 176.519 0.337 0.000 1.208 328 W CA -0.058 57.317 57.345 0.050 0.000 1.274 328 W CB -1.157 27.905 29.460 -0.664 0.000 1.138 328 W HN 0.478 nan 8.180 nan 0.000 0.515 329 W N 2.895 123.670 121.300 -0.874 0.000 2.425 329 W HA -0.133 4.516 4.660 -0.019 0.000 0.277 329 W C 2.454 178.847 176.519 -0.210 0.000 1.231 329 W CA 2.395 59.243 57.345 -0.827 0.000 1.248 329 W CB -0.206 28.574 29.460 -1.132 0.000 1.117 329 W HN -0.250 nan 8.180 nan 0.000 0.568 330 K N -0.127 120.288 120.400 0.025 0.000 2.116 330 K HA -0.067 4.243 4.320 -0.017 0.000 0.203 330 K C 1.768 178.325 176.600 -0.071 0.000 1.052 330 K CA 1.652 57.947 56.287 0.012 0.000 0.952 330 K CB -0.689 31.898 32.500 0.146 0.000 0.729 330 K HN 0.086 nan 8.250 nan 0.000 0.446 331 V N 0.368 120.264 119.914 -0.030 0.000 2.223 331 V HA -0.270 3.840 4.120 -0.017 0.000 0.244 331 V C 2.024 178.064 176.094 -0.090 0.000 1.045 331 V CA 2.226 64.454 62.300 -0.120 0.000 1.000 331 V CB -0.937 30.800 31.823 -0.143 0.000 0.635 331 V HN 0.269 nan 8.190 nan 0.000 0.445 332 S N -0.454 115.258 115.700 0.020 0.000 2.372 332 S HA -0.323 4.136 4.470 -0.017 0.000 0.227 332 S C 2.019 176.493 174.600 -0.209 0.000 1.044 332 S CA 1.762 59.946 58.200 -0.027 0.000 1.050 332 S CB -0.484 62.788 63.200 0.119 0.000 0.901 332 S HN 0.564 nan 8.310 nan 0.000 0.447 333 Q N -0.056 119.470 119.800 -0.456 0.000 2.096 333 Q HA -0.087 4.243 4.340 -0.017 0.000 0.204 333 Q C 1.905 177.765 176.000 -0.232 0.000 0.982 333 Q CA 1.497 57.022 55.803 -0.465 0.000 0.850 333 Q CB -0.692 27.659 28.738 -0.645 0.000 0.901 333 Q HN 0.725 nan 8.270 nan 0.000 0.422 334 Y N 0.973 121.114 120.300 -0.264 0.000 2.181 334 Y HA -0.223 4.316 4.550 -0.017 0.000 0.288 334 Y C 2.240 178.016 175.900 -0.206 0.000 1.146 334 Y CA 1.562 59.529 58.100 -0.221 0.000 1.164 334 Y CB -0.336 38.006 38.460 -0.198 0.000 0.982 334 Y HN 0.128 nan 8.280 nan 0.000 0.515 335 A N -0.093 122.727 122.820 -0.000 0.000 1.865 335 A HA -0.283 4.027 4.320 -0.017 0.000 0.217 335 A C 2.250 179.834 177.584 -0.000 0.000 1.191 335 A CA 2.247 54.328 52.037 0.075 0.000 0.623 335 A CB -0.943 18.071 19.000 0.023 0.000 0.826 335 A HN 0.558 nan 8.150 nan 0.000 0.444 336 M N 0.556 120.120 119.600 -0.059 0.000 2.067 336 M HA -0.115 4.355 4.480 -0.017 0.000 0.260 336 M C 1.429 177.653 176.300 -0.128 0.000 1.069 336 M CA 1.944 57.214 55.300 -0.050 0.000 1.117 336 M CB -0.824 31.745 32.600 -0.052 0.000 1.334 336 M HN 0.430 nan 8.290 nan 0.000 0.407 337 N N 0.224 118.784 118.700 -0.234 0.000 2.309 337 N HA -0.091 4.638 4.740 -0.017 0.000 0.182 337 N C 1.028 176.300 175.510 -0.397 0.000 1.018 337 N CA 1.245 54.125 53.050 -0.284 0.000 0.876 337 N CB -0.477 37.822 38.487 -0.314 0.000 0.972 337 N HN 0.567 nan 8.380 nan 0.000 0.434 338 N N -0.898 117.426 118.700 -0.627 0.000 2.332 338 N HA 0.138 4.867 4.740 -0.017 0.000 0.190 338 N C 0.420 175.412 175.510 -0.864 0.000 1.117 338 N CA 0.277 52.768 53.050 -0.931 0.000 0.883 338 N CB 0.391 37.929 38.487 -1.582 0.000 1.089 338 N HN 0.221 nan 8.380 nan 0.000 0.480 339 F N 0.229 120.153 119.950 -0.042 0.000 2.817 339 F HA 0.257 4.773 4.527 -0.017 0.000 0.333 339 F C 0.642 176.527 175.800 0.143 0.000 1.085 339 F CA -0.303 57.776 58.000 0.132 0.000 1.170 339 F CB 0.452 39.546 39.000 0.157 0.000 1.066 339 F HN -0.293 nan 8.300 nan 0.000 0.564 340 S N 1.618 117.411 115.700 0.155 0.000 3.641 340 S HA -0.217 4.243 4.470 -0.017 0.000 0.346 340 S C -0.297 174.417 174.600 0.191 0.000 1.074 340 S CA 0.122 58.396 58.200 0.123 0.000 1.026 340 S CB -1.793 61.466 63.200 0.099 0.000 0.908 340 S HN 0.290 nan 8.310 nan 0.000 0.479 341 L N 1.850 123.213 121.223 0.232 0.000 2.275 341 L HA 0.682 5.011 4.340 -0.017 0.000 0.288 341 L C 0.059 177.032 176.870 0.171 0.000 1.046 341 L CA -0.496 54.488 54.840 0.240 0.000 0.805 341 L CB 1.262 43.458 42.059 0.228 0.000 1.193 341 L HN 0.217 nan 8.230 nan 0.000 0.426 342 E N 4.043 124.366 120.200 0.205 0.000 2.052 342 E HA 0.354 4.693 4.350 -0.017 0.000 0.283 342 E C -1.505 175.261 176.600 0.276 0.000 1.071 342 E CA -0.169 56.355 56.400 0.207 0.000 0.851 342 E CB 0.592 30.409 29.700 0.196 0.000 1.066 342 E HN 0.414 nan 8.360 nan 0.000 0.396 343 V N 5.725 125.788 119.914 0.248 0.000 2.284 343 V HA 0.205 4.314 4.120 -0.017 0.000 0.274 343 V C -0.141 176.199 176.094 0.409 0.000 1.023 343 V CA -0.907 61.586 62.300 0.321 0.000 0.808 343 V CB 0.844 32.766 31.823 0.165 0.000 1.035 343 V HN 0.661 nan 8.190 nan 0.000 0.445 344 Q N 3.221 123.246 119.800 0.374 0.000 2.327 344 Q HA 0.549 4.879 4.340 -0.017 0.000 0.254 344 Q C 0.684 176.855 176.000 0.285 0.000 0.952 344 Q CA 0.612 56.604 55.803 0.315 0.000 0.884 344 Q CB 1.484 30.351 28.738 0.215 0.000 1.224 344 Q HN 0.801 nan 8.270 nan 0.000 0.422 345 G N 1.462 110.323 108.800 0.102 0.000 2.525 345 G HA2 0.450 4.399 3.960 -0.017 0.000 0.276 345 G HA3 0.450 4.399 3.960 -0.017 0.000 0.276 345 G C -0.075 174.603 174.900 -0.369 0.000 1.388 345 G CA -0.294 44.474 45.100 -0.554 0.000 1.050 345 G HN 0.762 nan 8.290 nan 0.000 0.520 346 G N -1.897 106.559 108.800 -0.574 0.000 2.522 346 G HA2 0.555 4.505 3.960 -0.017 0.000 0.304 346 G HA3 0.555 4.505 3.960 -0.017 0.000 0.304 346 G C -1.164 173.695 174.900 -0.068 0.000 1.210 346 G CA -0.629 44.283 45.100 -0.312 0.000 0.960 346 G HN 0.611 nan 8.290 nan 0.000 0.497 347 L N 0.116 121.303 121.223 -0.060 0.000 2.565 347 L HA 0.488 4.817 4.340 -0.017 0.000 0.261 347 L C 0.996 177.783 176.870 -0.138 0.000 0.932 347 L CA 0.426 55.237 54.840 -0.049 0.000 0.878 347 L CB 1.431 43.431 42.059 -0.097 0.000 1.333 347 L HN 1.187 nan 8.230 nan 0.000 0.409 348 G N 5.463 114.178 108.800 -0.142 0.000 2.660 348 G HA2 -0.329 3.621 3.960 -0.017 0.000 0.321 348 G HA3 -0.329 3.621 3.960 -0.017 0.000 0.321 348 G C -1.728 173.116 174.900 -0.092 0.000 1.246 348 G CA 0.513 45.513 45.100 -0.167 0.000 1.000 348 G HN 0.520 nan 8.290 nan 0.000 0.550 349 P HA -0.053 nan 4.420 nan 0.000 0.218 349 P C 1.879 179.077 177.300 -0.170 0.000 1.146 349 P CA 3.074 66.115 63.100 -0.097 0.000 0.820 349 P CB -0.300 31.313 31.700 -0.144 0.000 0.778 350 T N -6.298 108.073 114.554 -0.305 0.000 3.069 350 T HA 0.127 4.467 4.350 -0.017 0.000 0.252 350 T C 0.345 174.927 174.700 -0.196 0.000 1.053 350 T CA -0.494 61.392 62.100 -0.358 0.000 0.964 350 T CB -0.933 67.624 68.868 -0.518 0.000 1.005 350 T HN -0.122 nan 8.240 nan 0.000 0.532 351 F N 3.445 123.255 119.950 -0.233 0.000 2.569 351 F HA 0.393 4.908 4.527 -0.020 0.000 0.395 351 F C 1.491 177.189 175.800 -0.169 0.000 1.028 351 F CA 0.773 58.651 58.000 -0.204 0.000 1.158 351 F CB -0.452 38.469 39.000 -0.131 0.000 1.023 351 F HN 0.418 nan 8.300 nan 0.000 0.547 352 G N 4.785 113.035 108.800 -0.917 0.000 2.205 352 G HA2 -0.349 3.600 3.960 -0.017 0.000 0.261 352 G HA3 -0.349 3.600 3.960 -0.017 0.000 0.261 352 G C 1.192 175.856 174.900 -0.393 0.000 0.980 352 G CA 0.550 45.231 45.100 -0.697 0.000 0.632 352 G HN 0.620 nan 8.290 nan 0.000 0.533 353 K N -0.099 120.107 120.400 -0.324 0.000 2.348 353 K HA 0.606 4.915 4.320 -0.017 0.000 0.194 353 K C 0.959 177.448 176.600 -0.185 0.000 1.052 353 K CA 0.946 57.135 56.287 -0.163 0.000 1.004 353 K CB 1.012 33.520 32.500 0.013 0.000 0.873 353 K HN 0.798 nan 8.250 nan 0.000 0.523 354 A N 0.316 122.948 122.820 -0.314 0.000 2.593 354 A HA 0.558 4.868 4.320 -0.017 0.000 0.290 354 A C -1.438 175.905 177.584 -0.401 0.000 1.126 354 A CA -0.841 51.050 52.037 -0.244 0.000 0.695 354 A CB 0.817 19.801 19.000 -0.027 0.000 1.290 354 A HN 0.081 nan 8.150 nan 0.000 0.414 355 W N 0.219 121.478 121.300 -0.069 0.000 2.260 355 W HA 0.628 5.278 4.660 -0.016 0.000 0.366 355 W C 0.082 176.576 176.519 -0.041 0.000 1.315 355 W CA -0.286 57.033 57.345 -0.044 0.000 1.458 355 W CB 1.030 30.590 29.460 0.167 0.000 1.255 355 W HN 0.647 nan 8.180 nan 0.000 0.671 356 R N 0.492 121.141 120.500 0.248 0.000 2.575 356 R HA 0.518 4.847 4.340 -0.017 0.000 0.293 356 R C -1.224 175.146 176.300 0.118 0.000 0.983 356 R CA -0.777 55.398 56.100 0.125 0.000 0.887 356 R CB 2.266 32.598 30.300 0.053 0.000 1.184 356 R HN 0.068 nan 8.270 nan 0.000 0.445 357 V N 1.325 121.247 119.914 0.013 0.000 2.555 357 V HA 0.686 4.795 4.120 -0.017 0.000 0.302 357 V C 0.356 176.377 176.094 -0.122 0.000 1.038 357 V CA -0.835 61.376 62.300 -0.149 0.000 0.887 357 V CB 1.965 33.540 31.823 -0.412 0.000 0.991 357 V HN 0.938 nan 8.190 nan 0.000 0.434 358 G N 3.253 111.978 108.800 -0.125 0.000 2.416 358 G HA2 0.726 4.675 3.960 -0.017 0.000 0.329 358 G HA3 0.726 4.675 3.960 -0.017 0.000 0.329 358 G C -0.852 173.980 174.900 -0.114 0.000 1.173 358 G CA -0.572 44.483 45.100 -0.074 0.000 0.929 358 G HN 0.659 nan 8.290 nan 0.000 0.475 359 I N 2.481 122.997 120.570 -0.090 0.000 2.442 359 I HA 0.346 4.506 4.170 -0.017 0.000 0.279 359 I C -0.155 175.932 176.117 -0.051 0.000 1.081 359 I CA 0.101 61.350 61.300 -0.086 0.000 1.197 359 I CB 0.305 38.243 38.000 -0.104 0.000 1.394 359 I HN 0.177 nan 8.210 nan 0.000 0.488 360 M N 2.503 122.082 119.600 -0.034 0.000 2.531 360 M HA 0.573 5.043 4.480 -0.017 0.000 0.286 360 M C 0.738 177.032 176.300 -0.011 0.000 1.232 360 M CA -0.473 54.813 55.300 -0.022 0.000 0.877 360 M CB 2.274 34.865 32.600 -0.015 0.000 1.726 360 M HN 0.576 nan 8.290 nan 0.000 0.463 361 G N 1.148 109.940 108.800 -0.013 0.000 2.634 361 G HA2 -0.256 3.693 3.960 -0.017 0.000 0.309 361 G HA3 -0.256 3.693 3.960 -0.017 0.000 0.309 361 G C 0.498 175.396 174.900 -0.003 0.000 1.265 361 G CA 0.494 45.591 45.100 -0.005 0.000 0.998 361 G HN 0.742 nan 8.290 nan 0.000 0.551 362 E N -0.403 119.800 120.200 0.005 0.000 2.472 362 E HA 0.016 4.355 4.350 -0.017 0.000 0.200 362 E C 2.157 178.760 176.600 0.004 0.000 1.046 362 E CA 0.958 57.360 56.400 0.004 0.000 0.871 362 E CB -0.450 29.255 29.700 0.007 0.000 0.806 362 E HN 0.458 nan 8.360 nan 0.000 0.533 363 C N 0.633 119.938 119.300 0.008 0.000 2.754 363 C HA 0.177 4.626 4.460 -0.017 0.000 0.276 363 C C 1.253 176.240 174.990 -0.004 0.000 1.264 363 C CA -0.239 58.787 59.018 0.014 0.000 1.700 363 C CB -0.860 26.901 27.740 0.034 0.000 1.885 363 C HN 0.084 nan 8.230 nan 0.000 0.607 364 S N 1.954 117.646 115.700 -0.014 0.000 3.227 364 S HA 0.078 4.538 4.470 -0.017 0.000 0.249 364 S C 0.700 175.286 174.600 -0.023 0.000 1.322 364 S CA 0.134 58.318 58.200 -0.027 0.000 1.253 364 S CB -0.692 62.491 63.200 -0.028 0.000 1.076 364 S HN 0.841 nan 8.310 nan 0.000 0.471 365 T N -3.418 111.127 114.554 -0.016 0.000 2.924 365 T HA 0.495 4.835 4.350 -0.017 0.000 0.291 365 T C 1.299 175.993 174.700 -0.010 0.000 1.045 365 T CA -0.859 61.234 62.100 -0.013 0.000 1.015 365 T CB 1.223 70.086 68.868 -0.008 0.000 1.103 365 T HN -0.109 nan 8.240 nan 0.000 0.496 366 V N 1.941 121.848 119.914 -0.012 0.000 2.250 366 V HA -0.250 3.860 4.120 -0.017 0.000 0.250 366 V C 2.837 178.938 176.094 0.011 0.000 1.060 366 V CA 2.240 64.535 62.300 -0.009 0.000 1.030 366 V CB -1.117 30.700 31.823 -0.011 0.000 0.643 366 V HN 0.923 nan 8.190 nan 0.000 0.445 367 Q N -0.587 119.221 119.800 0.013 0.000 2.226 367 Q HA -0.160 4.170 4.340 -0.017 0.000 0.204 367 Q C 2.282 178.324 176.000 0.070 0.000 0.975 367 Q CA 1.132 56.952 55.803 0.028 0.000 0.866 367 Q CB -0.257 28.483 28.738 0.004 0.000 0.915 367 Q HN 0.393 nan 8.270 nan 0.000 0.440 368 K N 0.314 120.750 120.400 0.060 0.000 2.031 368 K HA -0.024 4.286 4.320 -0.017 0.000 0.205 368 K C 1.925 178.623 176.600 0.162 0.000 1.049 368 K CA 0.783 57.134 56.287 0.108 0.000 0.939 368 K CB -0.289 32.249 32.500 0.062 0.000 0.717 368 K HN 0.160 nan 8.250 nan 0.000 0.438 369 I N 2.225 122.843 120.570 0.081 0.000 2.208 369 I HA -0.312 3.848 4.170 -0.017 0.000 0.245 369 I C 2.422 178.610 176.117 0.119 0.000 1.097 369 I CA 1.400 62.739 61.300 0.064 0.000 1.363 369 I CB -0.255 37.730 38.000 -0.026 0.000 1.051 369 I HN 0.194 nan 8.210 nan 0.000 0.413 370 Q N -0.695 119.165 119.800 0.100 0.000 2.030 370 Q HA -0.255 4.075 4.340 -0.017 0.000 0.204 370 Q C 2.396 178.477 176.000 0.135 0.000 0.986 370 Q CA 1.876 57.736 55.803 0.095 0.000 0.843 370 Q CB -0.873 27.905 28.738 0.067 0.000 0.904 370 Q HN 0.477 nan 8.270 nan 0.000 0.420 371 F N 0.969 120.940 119.950 0.035 0.000 2.091 371 F HA -0.309 4.208 4.527 -0.017 0.000 0.299 371 F C 2.333 178.173 175.800 0.067 0.000 1.103 371 F CA 1.542 59.559 58.000 0.029 0.000 1.228 371 F CB -0.621 38.383 39.000 0.007 0.000 0.984 371 F HN 0.067 nan 8.300 nan 0.000 0.477 372 Y N 0.600 120.905 120.300 0.009 0.000 2.053 372 Y HA -0.310 4.230 4.550 -0.018 0.000 0.277 372 Y C 2.259 178.073 175.900 -0.143 0.000 1.159 372 Y CA 2.349 60.406 58.100 -0.073 0.000 1.125 372 Y CB -0.725 37.731 38.460 -0.007 0.000 0.969 372 Y HN 0.092 nan 8.280 nan 0.000 0.492 373 L N -1.123 120.157 121.223 0.095 0.000 1.990 373 L HA -0.312 4.017 4.340 -0.017 0.000 0.213 373 L C 2.422 179.224 176.870 -0.112 0.000 1.072 373 L CA 2.100 56.951 54.840 0.018 0.000 0.755 373 L CB -1.106 40.979 42.059 0.044 0.000 0.889 373 L HN 0.399 nan 8.230 nan 0.000 0.432 374 Y N 0.723 120.846 120.300 -0.295 0.000 2.097 374 Y HA -0.235 4.305 4.550 -0.017 0.000 0.282 374 Y C 2.315 177.840 175.900 -0.625 0.000 1.152 374 Y CA 1.886 59.741 58.100 -0.407 0.000 1.136 374 Y CB -0.711 37.504 38.460 -0.408 0.000 0.975 374 Y HN 0.065 nan 8.280 nan 0.000 0.498 375 G N -0.846 107.349 108.800 -1.008 0.000 2.421 375 G HA2 -0.277 3.672 3.960 -0.017 0.000 0.217 375 G HA3 -0.277 3.672 3.960 -0.017 0.000 0.217 375 G C 1.585 176.057 174.900 -0.714 0.000 1.143 375 G CA 0.617 44.864 45.100 -1.421 0.000 0.784 375 G HN 0.526 nan 8.290 nan 0.000 0.541 376 F N 1.809 121.317 119.950 -0.736 0.000 2.046 376 F HA -0.078 4.438 4.527 -0.018 0.000 0.297 376 F C 2.692 178.237 175.800 -0.425 0.000 1.123 376 F CA 2.264 59.907 58.000 -0.596 0.000 1.199 376 F CB -0.223 38.401 39.000 -0.626 0.000 0.972 376 F HN 0.160 nan 8.300 nan 0.000 0.474 377 K N 0.279 120.570 120.400 -0.182 0.000 2.015 377 K HA -0.259 4.050 4.320 -0.017 0.000 0.216 377 K C 1.933 178.336 176.600 -0.329 0.000 1.052 377 K CA 2.170 58.328 56.287 -0.216 0.000 0.937 377 K CB -0.442 31.899 32.500 -0.265 0.000 0.719 377 K HN 0.195 nan 8.250 nan 0.000 0.446 378 E N 0.517 120.444 120.200 -0.455 0.000 2.209 378 E HA -0.141 4.198 4.350 -0.017 0.000 0.196 378 E C 2.155 178.657 176.600 -0.164 0.000 0.993 378 E CA 1.225 57.441 56.400 -0.307 0.000 0.819 378 E CB -0.175 29.301 29.700 -0.373 0.000 0.745 378 E HN 0.361 nan 8.360 nan 0.000 0.477 379 S N 0.800 116.381 115.700 -0.198 0.000 2.362 379 S HA 0.004 4.464 4.470 -0.017 0.000 0.221 379 S C 2.020 176.331 174.600 -0.482 0.000 1.032 379 S CA 0.250 58.322 58.200 -0.213 0.000 0.973 379 S CB -0.151 62.953 63.200 -0.160 0.000 0.849 379 S HN 0.192 nan 8.310 nan 0.000 0.465 380 L N 1.444 122.329 121.223 -0.563 0.000 2.012 380 L HA -0.202 4.128 4.340 -0.017 0.000 0.210 380 L C 2.564 179.294 176.870 -0.233 0.000 1.073 380 L CA 1.605 56.150 54.840 -0.493 0.000 0.748 380 L CB -0.341 41.446 42.059 -0.454 0.000 0.891 380 L HN 0.305 nan 8.230 nan 0.000 0.431 381 K N -0.365 119.991 120.400 -0.073 0.000 2.002 381 K HA -0.192 4.118 4.320 -0.017 0.000 0.209 381 K C 1.942 178.483 176.600 -0.099 0.000 1.048 381 K CA 1.494 57.812 56.287 0.052 0.000 0.930 381 K CB -0.171 32.362 32.500 0.055 0.000 0.714 381 K HN 0.347 nan 8.250 nan 0.000 0.438 382 A N -0.295 122.356 122.820 -0.281 0.000 2.125 382 A HA -0.119 4.191 4.320 -0.017 0.000 0.219 382 A C 2.048 179.395 177.584 -0.395 0.000 1.156 382 A CA 2.077 53.875 52.037 -0.399 0.000 0.671 382 A CB -0.483 18.056 19.000 -0.769 0.000 0.794 382 A HN 0.466 nan 8.150 nan 0.000 0.459 383 T N -2.136 112.198 114.554 -0.366 0.000 3.038 383 T HA 0.123 4.463 4.350 -0.017 0.000 0.244 383 T C -0.085 174.685 174.700 0.117 0.000 1.016 383 T CA 0.274 62.239 62.100 -0.225 0.000 1.098 383 T CB -0.060 68.607 68.868 -0.335 0.000 0.954 383 T HN 0.469 nan 8.240 nan 0.000 0.469 384 H N 1.230 120.239 119.070 -0.102 0.000 2.530 384 H HA 0.376 4.922 4.556 -0.018 0.000 0.246 384 H C -2.182 173.148 175.328 0.004 0.000 1.346 384 H CA -2.914 53.115 56.048 -0.030 0.000 1.424 384 H CB 1.099 30.871 29.762 0.015 0.000 1.445 384 H HN 0.205 nan 8.280 nan 0.000 0.511 385 P HA -0.056 nan 4.420 nan 0.000 0.231 385 P C 0.434 177.776 177.300 0.071 0.000 1.158 385 P CA 0.935 64.075 63.100 0.066 0.000 0.763 385 P CB 0.553 32.272 31.700 0.031 0.000 0.805 386 D N -2.914 117.531 120.400 0.074 0.000 2.395 386 D HA 0.035 4.665 4.640 -0.017 0.000 0.213 386 D C 0.178 176.488 176.300 0.018 0.000 1.110 386 D CA -0.313 53.707 54.000 0.034 0.000 0.835 386 D CB -0.252 40.555 40.800 0.011 0.000 0.965 386 D HN 0.187 nan 8.370 nan 0.000 0.505 387 Y N 2.615 122.872 120.300 -0.070 0.000 2.411 387 Y HA 0.159 4.698 4.550 -0.019 0.000 0.333 387 Y C 0.342 176.044 175.900 -0.329 0.000 1.186 387 Y CA -0.607 57.375 58.100 -0.196 0.000 1.381 387 Y CB 0.480 38.794 38.460 -0.244 0.000 1.273 387 Y HN -0.087 nan 8.280 nan 0.000 0.546 388 I N 3.980 123.835 120.570 -1.191 0.000 2.377 388 I HA 0.469 4.628 4.170 -0.017 0.000 0.293 388 I C -1.426 174.101 176.117 -0.984 0.000 0.987 388 I CA -0.651 60.182 61.300 -0.779 0.000 1.185 388 I CB 1.126 38.885 38.000 -0.401 0.000 1.341 388 I HN 0.453 nan 8.210 nan 0.000 0.455 389 F N 0.000 119.829 119.950 -0.202 0.000 2.286 389 F HA 0.000 4.517 4.527 -0.016 0.000 0.279 389 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 389 F CB 0.000 39.042 39.000 0.070 0.000 1.145 389 F HN 0.000 nan 8.300 nan 0.000 0.574