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 2zni_1_B DATA FIRST_RESID 10 DATA SEQUENCE LSSFWTKVQY QRLKELNASG EQLEMGFSDA LSRDRAFQGI EHQLMSQGKR DATA SEQUENCE HLEQLRTVKH RPALLELEEK LAKALHQQGF VQVVTPTIIT KSALAKMTIG DATA SEQUENCE EDHPLFSQVF WLDGKKCLRP MLAPNLYTLW RELERLWDKP IRIFEIGTCY DATA SEQUENCE RKESQGAQHL NEFTMLNLTE LGTPLEERHQ RLEDMARWVL EAAGIREFEL DATA SEQUENCE VTESSVVYGD TVDVMKGDLE LASGAMGPHF LDEKWEIFDP WVGLGFGLER DATA SEQUENCE LLMIREGTQH VQSMARSLSY LDGVRLNIN 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.962 176.870 0.153 0.000 1.165 10 L CA 0.000 54.893 54.840 0.088 0.000 0.813 10 L CB 0.000 42.096 42.059 0.063 0.000 0.961 11 S N -1.117 114.639 115.700 0.092 0.000 2.685 11 S HA 0.144 4.608 4.470 -0.010 0.000 0.240 11 S C 0.635 175.283 174.600 0.080 0.000 0.967 11 S CA -0.155 58.076 58.200 0.051 0.000 1.009 11 S CB -0.217 62.986 63.200 0.004 0.000 0.776 11 S HN 0.592 nan 8.310 nan 0.000 0.467 12 S N 0.504 116.317 115.700 0.188 0.000 2.279 12 S HA 0.593 5.056 4.470 -0.010 0.000 0.176 12 S C -0.273 174.492 174.600 0.276 0.000 1.554 12 S CA -0.747 57.557 58.200 0.175 0.000 1.242 12 S CB -0.247 63.010 63.200 0.096 0.000 1.163 12 S HN 0.116 nan 8.310 nan 0.000 0.449 13 F N 1.473 121.388 119.950 -0.058 0.000 2.142 13 F HA 0.511 5.031 4.527 -0.010 0.000 0.199 13 F C 1.015 176.738 175.800 -0.127 0.000 0.732 13 F CA -1.534 56.381 58.000 -0.142 0.000 1.126 13 F CB -0.273 38.674 39.000 -0.088 0.000 2.153 13 F HN 0.490 nan 8.300 nan 0.000 0.646 14 W N 0.339 121.843 121.300 0.340 0.000 2.316 14 W HA 0.361 5.015 4.660 -0.010 0.000 0.321 14 W C 0.612 177.228 176.519 0.162 0.000 1.203 14 W CA -0.511 56.981 57.345 0.245 0.000 1.214 14 W CB 0.508 30.163 29.460 0.326 0.000 1.169 14 W HN 0.110 nan 8.180 nan 0.000 0.561 15 T N 2.058 116.857 114.554 0.408 0.000 2.795 15 T HA -0.036 4.308 4.350 -0.010 0.000 0.314 15 T C 1.536 176.361 174.700 0.209 0.000 1.069 15 T CA 0.126 62.353 62.100 0.213 0.000 1.071 15 T CB 0.757 69.685 68.868 0.100 0.000 0.988 15 T HN 0.575 nan 8.240 nan 0.000 0.543 16 K N 1.228 121.704 120.400 0.127 0.000 1.990 16 K HA -0.152 4.161 4.320 -0.010 0.000 0.225 16 K C 2.115 178.797 176.600 0.136 0.000 1.053 16 K CA 2.339 58.694 56.287 0.115 0.000 0.982 16 K CB -0.721 31.819 32.500 0.067 0.000 0.734 16 K HN 0.490 nan 8.250 nan 0.000 0.448 17 V N 1.159 121.122 119.914 0.081 0.000 2.217 17 V HA -0.372 3.742 4.120 -0.010 0.000 0.248 17 V C 2.440 178.578 176.094 0.074 0.000 1.050 17 V CA 2.365 64.697 62.300 0.055 0.000 1.007 17 V CB -0.811 31.013 31.823 0.001 0.000 0.639 17 V HN 0.499 nan 8.190 nan 0.000 0.452 18 Q N -1.365 118.462 119.800 0.045 0.000 2.142 18 Q HA -0.333 4.001 4.340 -0.010 0.000 0.213 18 Q C 2.130 178.187 176.000 0.095 0.000 1.004 18 Q CA 2.772 58.618 55.803 0.072 0.000 0.883 18 Q CB -0.513 28.247 28.738 0.037 0.000 0.939 18 Q HN 0.787 nan 8.270 nan 0.000 0.413 19 Y N 1.150 121.453 120.300 0.004 0.000 2.097 19 Y HA -0.310 4.234 4.550 -0.010 0.000 0.282 19 Y C 2.464 178.318 175.900 -0.077 0.000 1.152 19 Y CA 2.038 60.087 58.100 -0.085 0.000 1.136 19 Y CB -0.219 38.289 38.460 0.080 0.000 0.975 19 Y HN 0.108 nan 8.280 nan 0.000 0.498 20 Q N 0.286 120.106 119.800 0.034 0.000 2.170 20 Q HA -0.239 4.095 4.340 -0.010 0.000 0.203 20 Q C 2.220 178.153 176.000 -0.111 0.000 0.976 20 Q CA 1.725 57.495 55.803 -0.054 0.000 0.858 20 Q CB -0.201 28.566 28.738 0.048 0.000 0.907 20 Q HN 0.401 nan 8.270 nan 0.000 0.433 21 R N 0.141 120.608 120.500 -0.054 0.000 2.236 21 R HA 0.042 4.376 4.340 -0.010 0.000 0.208 21 R C 1.740 177.977 176.300 -0.104 0.000 1.036 21 R CA 0.749 56.831 56.100 -0.029 0.000 1.001 21 R CB -0.276 30.078 30.300 0.090 0.000 0.896 21 R HN 0.272 nan 8.270 nan 0.000 0.464 22 L N -0.124 120.971 121.223 -0.213 0.000 2.591 22 L HA 0.153 4.487 4.340 -0.010 0.000 0.228 22 L C 1.739 178.424 176.870 -0.308 0.000 1.133 22 L CA 0.412 55.066 54.840 -0.309 0.000 0.880 22 L CB -0.084 41.694 42.059 -0.469 0.000 1.033 22 L HN 0.117 nan 8.230 nan 0.000 0.450 23 K N 0.470 120.672 120.400 -0.331 0.000 2.029 23 K HA -0.066 4.248 4.320 -0.010 0.000 0.205 23 K C 1.724 178.210 176.600 -0.190 0.000 1.042 23 K CA 0.812 56.894 56.287 -0.342 0.000 0.949 23 K CB -0.011 32.185 32.500 -0.507 0.000 0.740 23 K HN 0.210 nan 8.250 nan 0.000 0.442 24 E N 0.987 121.107 120.200 -0.133 0.000 2.197 24 E HA -0.231 4.113 4.350 -0.010 0.000 0.205 24 E C 1.740 178.386 176.600 0.078 0.000 1.029 24 E CA 1.247 57.675 56.400 0.046 0.000 0.828 24 E CB -0.150 29.529 29.700 -0.035 0.000 0.737 24 E HN 0.264 nan 8.360 nan 0.000 0.464 25 L N -0.256 120.949 121.223 -0.030 0.000 2.567 25 L HA 0.096 4.429 4.340 -0.010 0.000 0.225 25 L C 0.317 177.164 176.870 -0.039 0.000 1.119 25 L CA -0.224 54.589 54.840 -0.046 0.000 0.871 25 L CB -0.025 41.965 42.059 -0.114 0.000 1.036 25 L HN 0.132 nan 8.230 nan 0.000 0.459 26 N N 0.826 119.510 118.700 -0.026 0.000 2.825 26 N HA -0.127 4.607 4.740 -0.010 0.000 0.253 26 N C -0.357 175.115 175.510 -0.063 0.000 1.097 26 N CA 0.677 53.719 53.050 -0.014 0.000 0.673 26 N CB -0.673 37.810 38.487 -0.006 0.000 0.923 26 N HN 0.348 nan 8.380 nan 0.000 0.561 27 A N 0.697 123.455 122.820 -0.104 0.000 2.327 27 A HA 0.630 4.943 4.320 -0.010 0.000 0.283 27 A C 0.829 178.379 177.584 -0.057 0.000 1.127 27 A CA 0.192 52.167 52.037 -0.104 0.000 0.810 27 A CB 0.466 19.363 19.000 -0.172 0.000 1.066 27 A HN 1.025 nan 8.150 nan 0.000 0.492 28 S N 1.719 117.404 115.700 -0.026 0.000 2.562 28 S HA 0.315 4.779 4.470 -0.010 0.000 0.281 28 S C 1.385 176.000 174.600 0.026 0.000 1.333 28 S CA -0.082 58.120 58.200 0.002 0.000 1.052 28 S CB 0.911 64.118 63.200 0.012 0.000 0.884 28 S HN 1.497 nan 8.310 nan 0.000 0.506 29 G N 2.141 110.965 108.800 0.040 0.000 2.507 29 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.221 29 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.221 29 G C 1.059 176.019 174.900 0.101 0.000 1.119 29 G CA 1.256 46.400 45.100 0.075 0.000 0.751 29 G HN 0.796 nan 8.290 nan 0.000 0.574 30 E N 0.641 120.887 120.200 0.076 0.000 2.007 30 E HA -0.163 4.180 4.350 -0.010 0.000 0.203 30 E C 2.721 179.397 176.600 0.127 0.000 1.020 30 E CA 1.602 58.050 56.400 0.080 0.000 0.845 30 E CB -0.542 29.190 29.700 0.053 0.000 0.779 30 E HN 0.587 nan 8.360 nan 0.000 0.466 31 Q N 0.132 120.006 119.800 0.122 0.000 2.173 31 Q HA -0.219 4.115 4.340 -0.010 0.000 0.208 31 Q C 2.347 178.546 176.000 0.332 0.000 0.989 31 Q CA 1.334 57.255 55.803 0.197 0.000 0.872 31 Q CB -0.401 28.394 28.738 0.094 0.000 0.909 31 Q HN 0.268 nan 8.270 nan 0.000 0.420 32 L N 0.687 122.046 121.223 0.227 0.000 1.961 32 L HA -0.196 4.138 4.340 -0.010 0.000 0.210 32 L C 1.619 178.854 176.870 0.608 0.000 1.072 32 L CA 1.318 56.370 54.840 0.353 0.000 0.749 32 L CB -0.369 41.853 42.059 0.272 0.000 0.889 32 L HN 0.218 nan 8.230 nan 0.000 0.432 33 E N 0.091 120.517 120.200 0.376 0.000 2.428 33 E HA -0.017 4.327 4.350 -0.010 0.000 0.199 33 E C 0.148 176.807 176.600 0.098 0.000 1.172 33 E CA -0.063 56.504 56.400 0.277 0.000 0.941 33 E CB -0.166 29.646 29.700 0.186 0.000 1.001 33 E HN 0.427 nan 8.360 nan 0.000 0.501 34 M N 0.486 120.189 119.600 0.172 0.000 2.274 34 M HA 0.374 4.848 4.480 -0.010 0.000 0.344 34 M C 0.485 176.242 176.300 -0.906 0.000 1.161 34 M CA -0.131 55.033 55.300 -0.226 0.000 1.126 34 M CB 1.505 34.166 32.600 0.103 0.000 1.522 34 M HN 0.065 nan 8.290 nan 0.000 0.461 35 G N 1.500 109.530 108.800 -1.284 0.000 2.692 35 G HA2 0.778 4.732 3.960 -0.010 0.000 0.291 35 G HA3 0.778 4.732 3.960 -0.010 0.000 0.291 35 G C -2.056 172.263 174.900 -0.968 0.000 1.423 35 G CA -0.454 43.676 45.100 -1.617 0.000 0.843 35 G HN 0.540 nan 8.290 nan 0.000 0.486 36 F N -0.717 118.977 119.950 -0.426 0.000 2.640 36 F HA 0.463 4.983 4.527 -0.011 0.000 0.324 36 F C 1.697 177.453 175.800 -0.073 0.000 1.077 36 F CA -0.035 57.830 58.000 -0.226 0.000 0.965 36 F CB 2.306 41.167 39.000 -0.232 0.000 1.351 36 F HN 0.538 nan 8.300 nan 0.000 0.487 37 S N -0.620 115.173 115.700 0.154 0.000 2.348 37 S HA -0.081 4.383 4.470 -0.010 0.000 0.221 37 S C 0.327 174.985 174.600 0.096 0.000 1.033 37 S CA 1.440 59.699 58.200 0.097 0.000 1.010 37 S CB -0.566 62.680 63.200 0.078 0.000 0.891 37 S HN 0.732 nan 8.310 nan 0.000 0.442 38 D N 0.124 120.584 120.400 0.100 0.000 2.808 38 D HA 0.682 5.316 4.640 -0.010 0.000 0.249 38 D C 0.951 177.260 176.300 0.015 0.000 1.151 38 D CA -0.160 53.869 54.000 0.048 0.000 1.089 38 D CB 1.087 41.901 40.800 0.024 0.000 1.295 38 D HN 0.262 nan 8.370 nan 0.000 0.631 39 A N -0.412 122.397 122.820 -0.020 0.000 1.938 39 A HA 0.134 4.447 4.320 -0.010 0.000 0.207 39 A C 2.107 179.634 177.584 -0.095 0.000 1.292 39 A CA 0.003 52.009 52.037 -0.051 0.000 0.700 39 A CB -0.711 18.275 19.000 -0.024 0.000 0.947 39 A HN 0.430 nan 8.150 nan 0.000 0.476 40 L N 1.586 122.769 121.223 -0.067 0.000 2.261 40 L HA -0.164 4.170 4.340 -0.010 0.000 0.216 40 L C 2.586 179.387 176.870 -0.115 0.000 1.114 40 L CA 2.371 57.169 54.840 -0.070 0.000 0.777 40 L CB -0.610 41.425 42.059 -0.040 0.000 0.910 40 L HN 0.649 nan 8.230 nan 0.000 0.440 41 S N -0.751 114.852 115.700 -0.162 0.000 2.406 41 S HA -0.163 4.301 4.470 -0.010 0.000 0.224 41 S C 2.051 176.238 174.600 -0.688 0.000 1.030 41 S CA 0.502 58.540 58.200 -0.269 0.000 0.958 41 S CB -0.270 62.859 63.200 -0.119 0.000 0.811 41 S HN 0.547 nan 8.310 nan 0.000 0.489 42 R N 1.564 121.600 120.500 -0.773 0.000 2.075 42 R HA -0.030 4.304 4.340 -0.010 0.000 0.226 42 R C 0.967 177.089 176.300 -0.298 0.000 1.114 42 R CA 1.816 57.338 56.100 -0.963 0.000 0.972 42 R CB -0.864 29.078 30.300 -0.596 0.000 0.869 42 R HN 0.252 nan 8.270 nan 0.000 0.437 43 D N 0.234 120.543 120.400 -0.151 0.000 2.309 43 D HA -0.074 4.560 4.640 -0.010 0.000 0.212 43 D C 1.753 178.080 176.300 0.044 0.000 0.968 43 D CA 0.996 54.980 54.000 -0.026 0.000 0.882 43 D CB 0.096 40.861 40.800 -0.059 0.000 0.918 43 D HN 0.342 nan 8.370 nan 0.000 0.503 44 R N -0.244 120.237 120.500 -0.032 0.000 2.175 44 R HA 0.304 4.638 4.340 -0.010 0.000 0.202 44 R C 2.086 178.408 176.300 0.037 0.000 1.018 44 R CA 0.642 56.746 56.100 0.008 0.000 1.029 44 R CB 0.096 30.373 30.300 -0.037 0.000 0.959 44 R HN 0.057 nan 8.270 nan 0.000 0.480 45 A N 1.325 124.110 122.820 -0.058 0.000 1.898 45 A HA -0.178 4.135 4.320 -0.010 0.000 0.216 45 A C 1.786 179.524 177.584 0.257 0.000 1.181 45 A CA 0.952 53.013 52.037 0.039 0.000 0.620 45 A CB -0.600 18.294 19.000 -0.177 0.000 0.819 45 A HN 0.310 nan 8.150 nan 0.000 0.442 46 F N 1.191 121.282 119.950 0.235 0.000 2.034 46 F HA -0.361 4.160 4.527 -0.010 0.000 0.298 46 F C 2.559 178.423 175.800 0.106 0.000 1.193 46 F CA 2.719 60.873 58.000 0.257 0.000 1.208 46 F CB -0.709 38.441 39.000 0.251 0.000 0.945 46 F HN 0.377 nan 8.300 nan 0.000 0.521 47 Q N 0.063 120.047 119.800 0.307 0.000 2.449 47 Q HA -0.143 4.191 4.340 -0.010 0.000 0.214 47 Q C 2.243 178.249 176.000 0.011 0.000 0.986 47 Q CA 0.919 56.788 55.803 0.110 0.000 0.893 47 Q CB -0.867 28.001 28.738 0.217 0.000 0.940 47 Q HN 0.709 nan 8.270 nan 0.000 0.477 48 G N 1.298 110.120 108.800 0.038 0.000 2.396 48 G HA2 -0.123 3.830 3.960 -0.010 0.000 0.214 48 G HA3 -0.123 3.830 3.960 -0.010 0.000 0.214 48 G C 1.429 176.344 174.900 0.025 0.000 1.166 48 G CA 0.264 45.393 45.100 0.049 0.000 0.793 48 G HN 0.219 nan 8.290 nan 0.000 0.533 49 I N 0.271 120.819 120.570 -0.036 0.000 2.133 49 I HA -0.123 4.040 4.170 -0.010 0.000 0.238 49 I C 2.588 178.602 176.117 -0.173 0.000 1.074 49 I CA 1.112 62.352 61.300 -0.100 0.000 1.342 49 I CB -0.582 37.332 38.000 -0.144 0.000 1.053 49 I HN 0.217 nan 8.210 nan 0.000 0.404 50 E N 0.501 120.496 120.200 -0.343 0.000 2.160 50 E HA -0.403 3.941 4.350 -0.010 0.000 0.237 50 E C 2.141 178.694 176.600 -0.078 0.000 1.069 50 E CA 2.385 58.616 56.400 -0.282 0.000 0.950 50 E CB -0.620 28.903 29.700 -0.296 0.000 0.832 50 E HN 0.543 nan 8.360 nan 0.000 0.496 51 H N 0.082 119.086 119.070 -0.111 0.000 2.267 51 H HA -0.267 4.283 4.556 -0.010 0.000 0.291 51 H C 2.467 177.760 175.328 -0.059 0.000 1.094 51 H CA 2.344 58.355 56.048 -0.061 0.000 1.227 51 H CB -0.006 29.735 29.762 -0.036 0.000 1.351 51 H HN 0.152 nan 8.280 nan 0.000 0.483 52 Q N 0.417 120.196 119.800 -0.035 0.000 2.133 52 Q HA -0.160 4.174 4.340 -0.010 0.000 0.208 52 Q C 2.579 178.515 176.000 -0.106 0.000 0.991 52 Q CA 2.036 57.786 55.803 -0.088 0.000 0.867 52 Q CB -0.163 28.555 28.738 -0.034 0.000 0.911 52 Q HN 0.541 nan 8.270 nan 0.000 0.417 53 L N -1.169 119.992 121.223 -0.105 0.000 2.071 53 L HA -0.011 4.323 4.340 -0.010 0.000 0.201 53 L C 2.499 179.313 176.870 -0.092 0.000 1.076 53 L CA 0.982 55.762 54.840 -0.100 0.000 0.755 53 L CB -0.462 41.524 42.059 -0.122 0.000 0.915 53 L HN 0.350 nan 8.230 nan 0.000 0.445 54 M N -0.539 119.005 119.600 -0.093 0.000 2.337 54 M HA -0.231 4.243 4.480 -0.010 0.000 0.261 54 M C 2.240 178.488 176.300 -0.086 0.000 1.067 54 M CA 1.384 56.642 55.300 -0.071 0.000 1.074 54 M CB 0.049 32.623 32.600 -0.043 0.000 1.395 54 M HN 0.167 nan 8.290 nan 0.000 0.431 55 S N -0.006 115.607 115.700 -0.144 0.000 2.325 55 S HA -0.148 4.316 4.470 -0.010 0.000 0.213 55 S C 1.559 176.102 174.600 -0.094 0.000 1.031 55 S CA 1.263 59.360 58.200 -0.171 0.000 0.984 55 S CB -0.213 62.815 63.200 -0.288 0.000 0.939 55 S HN 0.562 nan 8.310 nan 0.000 0.438 56 Q N 0.299 120.051 119.800 -0.079 0.000 2.118 56 Q HA -0.190 4.144 4.340 -0.010 0.000 0.211 56 Q C 2.238 178.238 176.000 0.001 0.000 0.998 56 Q CA 1.570 57.354 55.803 -0.032 0.000 0.872 56 Q CB -0.767 27.953 28.738 -0.030 0.000 0.925 56 Q HN 0.648 nan 8.270 nan 0.000 0.414 57 G N 1.292 110.081 108.800 -0.019 0.000 2.586 57 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.218 57 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.218 57 G C 1.190 176.104 174.900 0.024 0.000 1.216 57 G CA 1.368 46.468 45.100 -0.001 0.000 0.786 57 G HN 0.261 nan 8.290 nan 0.000 0.583 58 K N 0.024 120.421 120.400 -0.004 0.000 2.127 58 K HA -0.144 4.170 4.320 -0.010 0.000 0.208 58 K C 2.752 179.354 176.600 0.003 0.000 1.047 58 K CA 1.528 57.813 56.287 -0.005 0.000 0.927 58 K CB -0.142 32.344 32.500 -0.022 0.000 0.716 58 K HN 0.255 nan 8.250 nan 0.000 0.450 59 R N -0.841 119.663 120.500 0.007 0.000 2.075 59 R HA -0.052 4.281 4.340 -0.010 0.000 0.226 59 R C 2.319 178.626 176.300 0.012 0.000 1.114 59 R CA 0.934 57.034 56.100 -0.001 0.000 0.972 59 R CB -0.373 29.921 30.300 -0.009 0.000 0.869 59 R HN 0.347 nan 8.270 nan 0.000 0.437 60 H N 0.573 119.620 119.070 -0.038 0.000 2.422 60 H HA -0.095 4.456 4.556 -0.008 0.000 0.298 60 H C 1.814 177.118 175.328 -0.038 0.000 1.098 60 H CA 1.368 57.394 56.048 -0.037 0.000 1.315 60 H CB 0.373 30.118 29.762 -0.028 0.000 1.382 60 H HN 0.032 nan 8.280 nan 0.000 0.523 61 L N 0.656 121.931 121.223 0.086 0.000 2.109 61 L HA -0.090 4.244 4.340 -0.010 0.000 0.207 61 L C 2.539 179.396 176.870 -0.021 0.000 1.086 61 L CA 1.306 56.166 54.840 0.034 0.000 0.760 61 L CB -0.509 41.568 42.059 0.028 0.000 0.910 61 L HN 0.128 nan 8.230 nan 0.000 0.437 62 E N -0.931 119.250 120.200 -0.031 0.000 2.106 62 E HA -0.172 4.171 4.350 -0.010 0.000 0.192 62 E C 2.154 178.701 176.600 -0.087 0.000 0.984 62 E CA 0.894 57.264 56.400 -0.050 0.000 0.806 62 E CB 0.023 29.699 29.700 -0.040 0.000 0.750 62 E HN 0.365 nan 8.360 nan 0.000 0.458 63 Q N 0.239 119.970 119.800 -0.114 0.000 1.921 63 Q HA -0.197 4.137 4.340 -0.010 0.000 0.208 63 Q C 2.488 178.376 176.000 -0.187 0.000 0.994 63 Q CA 1.578 57.284 55.803 -0.161 0.000 0.857 63 Q CB -1.101 27.504 28.738 -0.222 0.000 0.925 63 Q HN 0.395 nan 8.270 nan 0.000 0.421 64 L N 1.083 122.207 121.223 -0.165 0.000 2.211 64 L HA -0.268 4.066 4.340 -0.010 0.000 0.216 64 L C 2.644 179.412 176.870 -0.170 0.000 1.092 64 L CA 1.896 56.651 54.840 -0.142 0.000 0.767 64 L CB -0.159 41.871 42.059 -0.047 0.000 0.894 64 L HN 0.190 nan 8.230 nan 0.000 0.437 65 R N -0.944 119.474 120.500 -0.136 0.000 2.161 65 R HA -0.085 4.249 4.340 -0.010 0.000 0.213 65 R C 1.752 177.946 176.300 -0.175 0.000 1.055 65 R CA 1.550 57.586 56.100 -0.107 0.000 0.996 65 R CB -0.107 30.164 30.300 -0.048 0.000 0.901 65 R HN 0.575 nan 8.270 nan 0.000 0.456 66 T N -3.474 110.934 114.554 -0.244 0.000 3.004 66 T HA 0.131 4.475 4.350 -0.010 0.000 0.266 66 T C 1.179 175.714 174.700 -0.274 0.000 0.986 66 T CA 0.220 62.207 62.100 -0.188 0.000 0.902 66 T CB 0.863 69.684 68.868 -0.079 0.000 1.118 66 T HN 0.115 nan 8.240 nan 0.000 0.522 67 V N -1.679 117.966 119.914 -0.448 0.000 3.141 67 V HA 0.534 4.647 4.120 -0.010 0.000 0.225 67 V C 2.003 177.880 176.094 -0.361 0.000 1.352 67 V CA 0.420 62.543 62.300 -0.295 0.000 1.316 67 V CB -0.077 31.663 31.823 -0.137 0.000 1.126 67 V HN 0.191 nan 8.190 nan 0.000 0.493 68 K N -0.715 119.470 120.400 -0.359 0.000 2.262 68 K HA 0.001 4.315 4.320 -0.010 0.000 0.200 68 K C 1.160 177.716 176.600 -0.072 0.000 1.049 68 K CA 1.208 57.400 56.287 -0.159 0.000 0.979 68 K CB -0.178 32.244 32.500 -0.131 0.000 0.773 68 K HN 0.754 nan 8.250 nan 0.000 0.474 69 H N -0.505 118.551 119.070 -0.022 0.000 3.486 69 H HA -0.238 4.312 4.556 -0.010 0.000 0.251 69 H C -0.239 175.083 175.328 -0.011 0.000 1.043 69 H CA 1.678 57.717 56.048 -0.015 0.000 1.205 69 H CB -0.921 28.831 29.762 -0.015 0.000 1.257 69 H HN 0.268 nan 8.280 nan 0.000 0.318 70 R N -1.150 119.383 120.500 0.054 0.000 2.643 70 R HA 0.403 4.737 4.340 -0.010 0.000 0.269 70 R C -3.594 172.715 176.300 0.015 0.000 1.037 70 R CA -2.126 53.996 56.100 0.036 0.000 0.894 70 R CB 1.103 31.424 30.300 0.034 0.000 1.238 70 R HN -0.197 nan 8.270 nan 0.000 0.459 71 P HA 0.007 nan 4.420 nan 0.000 0.267 71 P C 0.413 177.718 177.300 0.008 0.000 1.201 71 P CA 0.542 63.653 63.100 0.018 0.000 0.775 71 P CB 0.473 32.180 31.700 0.011 0.000 0.854 72 A N 2.036 124.864 122.820 0.014 0.000 2.121 72 A HA -0.144 4.170 4.320 -0.010 0.000 0.218 72 A C 1.810 179.380 177.584 -0.024 0.000 1.154 72 A CA 1.088 53.126 52.037 0.001 0.000 0.679 72 A CB -1.256 17.752 19.000 0.014 0.000 0.795 72 A HN 0.569 nan 8.150 nan 0.000 0.458 73 L N -0.646 120.561 121.223 -0.027 0.000 2.156 73 L HA -0.010 4.324 4.340 -0.010 0.000 0.208 73 L C 1.970 178.820 176.870 -0.032 0.000 1.095 73 L CA 1.611 56.430 54.840 -0.036 0.000 0.770 73 L CB -0.228 41.809 42.059 -0.036 0.000 0.914 73 L HN 0.384 nan 8.230 nan 0.000 0.439 74 L N -1.268 119.942 121.223 -0.023 0.000 2.375 74 L HA -0.000 4.334 4.340 -0.010 0.000 0.215 74 L C 2.329 179.182 176.870 -0.027 0.000 1.108 74 L CA 0.389 55.216 54.840 -0.021 0.000 0.830 74 L CB -0.504 41.549 42.059 -0.010 0.000 0.959 74 L HN 0.239 nan 8.230 nan 0.000 0.457 75 E N 0.944 121.127 120.200 -0.028 0.000 2.097 75 E HA -0.246 4.098 4.350 -0.010 0.000 0.196 75 E C 2.020 178.587 176.600 -0.055 0.000 1.000 75 E CA 1.326 57.704 56.400 -0.037 0.000 0.804 75 E CB -0.037 29.643 29.700 -0.034 0.000 0.740 75 E HN 0.194 nan 8.360 nan 0.000 0.454 76 L N 0.733 121.920 121.223 -0.059 0.000 2.034 76 L HA -0.074 4.260 4.340 -0.010 0.000 0.203 76 L C 1.900 178.719 176.870 -0.084 0.000 1.074 76 L CA 1.718 56.509 54.840 -0.081 0.000 0.748 76 L CB -0.618 41.392 42.059 -0.083 0.000 0.905 76 L HN 0.133 nan 8.230 nan 0.000 0.439 77 E N -0.439 119.725 120.200 -0.061 0.000 2.072 77 E HA -0.384 3.960 4.350 -0.010 0.000 0.218 77 E C 2.030 178.596 176.600 -0.056 0.000 1.051 77 E CA 2.155 58.528 56.400 -0.045 0.000 0.880 77 E CB -0.329 29.358 29.700 -0.023 0.000 0.783 77 E HN 0.597 nan 8.360 nan 0.000 0.473 78 E N 0.917 121.085 120.200 -0.054 0.000 2.085 78 E HA -0.236 4.108 4.350 -0.010 0.000 0.194 78 E C 1.997 178.530 176.600 -0.112 0.000 0.994 78 E CA 1.232 57.591 56.400 -0.070 0.000 0.801 78 E CB 0.064 29.735 29.700 -0.049 0.000 0.743 78 E HN 0.082 nan 8.360 nan 0.000 0.453 79 K N 0.048 120.384 120.400 -0.107 0.000 2.147 79 K HA -0.107 4.207 4.320 -0.010 0.000 0.205 79 K C 2.238 178.735 176.600 -0.171 0.000 1.049 79 K CA 0.953 57.164 56.287 -0.126 0.000 0.936 79 K CB 0.009 32.442 32.500 -0.110 0.000 0.722 79 K HN 0.281 nan 8.250 nan 0.000 0.446 80 L N -0.149 120.964 121.223 -0.184 0.000 2.084 80 L HA -0.070 4.264 4.340 -0.010 0.000 0.202 80 L C 2.580 179.263 176.870 -0.312 0.000 1.074 80 L CA 0.813 55.504 54.840 -0.248 0.000 0.757 80 L CB -0.668 41.247 42.059 -0.241 0.000 0.918 80 L HN 0.119 nan 8.230 nan 0.000 0.444 81 A N 0.638 123.322 122.820 -0.226 0.000 1.881 81 A HA -0.327 3.987 4.320 -0.010 0.000 0.219 81 A C 2.246 179.471 177.584 -0.599 0.000 1.215 81 A CA 2.406 54.325 52.037 -0.197 0.000 0.648 81 A CB -0.611 18.367 19.000 -0.036 0.000 0.832 81 A HN 0.212 nan 8.150 nan 0.000 0.455 82 K N -0.319 119.752 120.400 -0.548 0.000 2.034 82 K HA -0.113 4.200 4.320 -0.010 0.000 0.214 82 K C 2.197 178.645 176.600 -0.253 0.000 1.051 82 K CA 1.748 57.775 56.287 -0.434 0.000 0.931 82 K CB -0.778 31.588 32.500 -0.222 0.000 0.715 82 K HN 0.493 nan 8.250 nan 0.000 0.446 83 A N 0.269 122.948 122.820 -0.237 0.000 1.986 83 A HA -0.160 4.154 4.320 -0.010 0.000 0.220 83 A C 2.116 179.574 177.584 -0.211 0.000 1.171 83 A CA 1.525 53.441 52.037 -0.202 0.000 0.640 83 A CB -0.558 18.319 19.000 -0.205 0.000 0.811 83 A HN 0.239 nan 8.150 nan 0.000 0.451 84 L N -2.321 118.748 121.223 -0.258 0.000 2.168 84 L HA -0.043 4.290 4.340 -0.010 0.000 0.203 84 L C 2.370 179.366 176.870 0.211 0.000 1.078 84 L CA 0.823 55.521 54.840 -0.236 0.000 0.780 84 L CB -0.790 40.787 42.059 -0.803 0.000 0.939 84 L HN 0.529 nan 8.230 nan 0.000 0.451 85 H N 0.027 119.175 119.070 0.130 0.000 2.431 85 H HA -0.241 4.308 4.556 -0.012 0.000 0.297 85 H C 2.108 177.480 175.328 0.072 0.000 1.115 85 H CA 1.307 57.458 56.048 0.172 0.000 1.277 85 H CB 0.136 29.971 29.762 0.121 0.000 1.372 85 H HN 0.495 nan 8.280 nan 0.000 0.516 86 Q N 0.238 120.111 119.800 0.121 0.000 2.172 86 Q HA -0.092 4.242 4.340 -0.010 0.000 0.200 86 Q C 1.681 177.643 176.000 -0.064 0.000 0.964 86 Q CA 0.560 56.362 55.803 -0.003 0.000 0.855 86 Q CB 0.231 28.925 28.738 -0.074 0.000 0.918 86 Q HN 0.468 nan 8.270 nan 0.000 0.444 87 Q N -0.514 119.249 119.800 -0.062 0.000 2.415 87 Q HA 0.067 4.400 4.340 -0.010 0.000 0.206 87 Q C 0.864 176.907 176.000 0.071 0.000 0.946 87 Q CA 0.766 56.499 55.803 -0.116 0.000 0.951 87 Q CB 0.695 29.247 28.738 -0.309 0.000 1.026 87 Q HN 0.565 nan 8.270 nan 0.000 0.510 88 G N 0.736 109.601 108.800 0.107 0.000 2.148 88 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.254 88 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.254 88 G C -0.130 174.808 174.900 0.063 0.000 0.981 88 G CA -0.201 44.918 45.100 0.032 0.000 0.670 88 G HN 0.279 nan 8.290 nan 0.000 0.528 89 F N -0.195 119.854 119.950 0.165 0.000 2.506 89 F HA 0.456 4.976 4.527 -0.011 0.000 0.351 89 F C 1.047 177.009 175.800 0.269 0.000 1.136 89 F CA -0.166 58.025 58.000 0.319 0.000 1.298 89 F CB 1.329 40.647 39.000 0.530 0.000 1.145 89 F HN -0.043 nan 8.300 nan 0.000 0.593 90 V N 3.586 123.688 119.914 0.313 0.000 2.277 90 V HA 0.175 4.288 4.120 -0.010 0.000 0.269 90 V C 0.007 175.975 176.094 -0.211 0.000 1.036 90 V CA -0.880 61.454 62.300 0.057 0.000 0.821 90 V CB 0.655 32.554 31.823 0.126 0.000 1.052 90 V HN 0.692 nan 8.190 nan 0.000 0.462 91 Q N 3.279 122.731 119.800 -0.579 0.000 2.300 91 Q HA 0.392 4.726 4.340 -0.010 0.000 0.280 91 Q C -0.238 175.502 176.000 -0.432 0.000 1.033 91 Q CA 0.006 55.205 55.803 -1.007 0.000 0.903 91 Q CB 1.397 29.624 28.738 -0.852 0.000 1.195 91 Q HN 0.795 nan 8.270 nan 0.000 0.386 92 V N 1.106 120.795 119.914 -0.374 0.000 3.181 92 V HA 0.845 4.959 4.120 -0.010 0.000 0.314 92 V C -1.081 174.916 176.094 -0.160 0.000 1.173 92 V CA -0.762 61.419 62.300 -0.198 0.000 1.052 92 V CB 2.061 33.786 31.823 -0.163 0.000 1.123 92 V HN 0.563 nan 8.190 nan 0.000 0.454 93 V N 1.988 121.836 119.914 -0.111 0.000 2.675 93 V HA 0.538 4.652 4.120 -0.010 0.000 0.266 93 V C 0.004 176.055 176.094 -0.073 0.000 0.974 93 V CA 0.675 62.924 62.300 -0.085 0.000 0.890 93 V CB 0.990 32.775 31.823 -0.064 0.000 1.055 93 V HN 1.567 nan 8.190 nan 0.000 0.477 94 T N 5.142 119.649 114.554 -0.079 0.000 2.788 94 T HA 0.608 4.952 4.350 -0.010 0.000 0.287 94 T C -1.917 172.751 174.700 -0.055 0.000 1.007 94 T CA -1.063 60.995 62.100 -0.070 0.000 1.005 94 T CB 1.085 69.902 68.868 -0.085 0.000 1.012 94 T HN 0.638 nan 8.240 nan 0.000 0.530 95 P HA 0.153 nan 4.420 nan 0.000 0.272 95 P C 0.691 177.967 177.300 -0.040 0.000 1.254 95 P CA -0.209 62.868 63.100 -0.039 0.000 0.795 95 P CB 0.415 32.096 31.700 -0.032 0.000 1.022 96 T N -3.820 110.711 114.554 -0.039 0.000 2.985 96 T HA 0.288 4.632 4.350 -0.010 0.000 0.254 96 T C 0.806 175.462 174.700 -0.073 0.000 1.021 96 T CA -0.036 62.046 62.100 -0.030 0.000 0.957 96 T CB -0.206 68.665 68.868 0.005 0.000 1.047 96 T HN 0.215 nan 8.240 nan 0.000 0.511 97 I N 3.217 123.741 120.570 -0.076 0.000 2.377 97 I HA 0.534 4.698 4.170 -0.010 0.000 0.293 97 I C 0.038 176.125 176.117 -0.050 0.000 0.987 97 I CA -1.482 59.767 61.300 -0.086 0.000 1.185 97 I CB 1.622 39.577 38.000 -0.075 0.000 1.341 97 I HN 0.289 nan 8.210 nan 0.000 0.455 98 I N 1.731 122.270 120.570 -0.051 0.000 3.436 98 I HA 0.700 4.864 4.170 -0.010 0.000 0.296 98 I C 0.090 176.217 176.117 0.017 0.000 1.143 98 I CA -0.612 60.682 61.300 -0.010 0.000 1.009 98 I CB 2.042 40.039 38.000 -0.004 0.000 1.301 98 I HN 0.510 nan 8.210 nan 0.000 0.503 99 T N -1.520 113.071 114.554 0.062 0.000 2.944 99 T HA 0.307 4.651 4.350 -0.010 0.000 0.284 99 T C 0.707 175.506 174.700 0.166 0.000 1.010 99 T CA -0.606 61.556 62.100 0.105 0.000 1.025 99 T CB 1.870 70.792 68.868 0.090 0.000 1.079 99 T HN 0.878 nan 8.240 nan 0.000 0.516 100 K N 0.628 121.187 120.400 0.264 0.000 2.103 100 K HA -0.113 4.200 4.320 -0.010 0.000 0.207 100 K C 2.344 179.102 176.600 0.263 0.000 1.048 100 K CA 1.533 58.051 56.287 0.384 0.000 0.930 100 K CB -0.536 32.175 32.500 0.352 0.000 0.716 100 K HN 0.574 nan 8.250 nan 0.000 0.444 101 S N -0.131 115.662 115.700 0.156 0.000 2.368 101 S HA -0.144 4.320 4.470 -0.010 0.000 0.225 101 S C 1.890 176.529 174.600 0.064 0.000 1.030 101 S CA 1.251 59.501 58.200 0.083 0.000 0.999 101 S CB -0.299 62.920 63.200 0.033 0.000 0.844 101 S HN 0.511 nan 8.310 nan 0.000 0.459 102 A N 1.285 124.169 122.820 0.106 0.000 1.877 102 A HA -0.021 4.293 4.320 -0.010 0.000 0.216 102 A C 2.170 179.897 177.584 0.238 0.000 1.186 102 A CA 1.507 53.649 52.037 0.176 0.000 0.620 102 A CB -0.907 18.218 19.000 0.208 0.000 0.822 102 A HN 0.536 nan 8.150 nan 0.000 0.443 103 L N -0.745 120.594 121.223 0.193 0.000 1.944 103 L HA -0.270 4.064 4.340 -0.010 0.000 0.218 103 L C 3.131 180.136 176.870 0.225 0.000 1.075 103 L CA 1.459 56.420 54.840 0.201 0.000 0.767 103 L CB -0.684 41.489 42.059 0.190 0.000 0.890 103 L HN 0.451 nan 8.230 nan 0.000 0.434 104 A N -0.082 122.884 122.820 0.242 0.000 1.969 104 A HA -0.356 3.958 4.320 -0.010 0.000 0.223 104 A C 2.199 179.828 177.584 0.074 0.000 1.218 104 A CA 2.565 54.702 52.037 0.167 0.000 0.667 104 A CB -0.732 18.336 19.000 0.114 0.000 0.826 104 A HN 0.456 nan 8.150 nan 0.000 0.472 105 K N -0.875 119.522 120.400 -0.005 0.000 2.360 105 K HA -0.027 4.287 4.320 -0.010 0.000 0.201 105 K C 0.679 177.377 176.600 0.163 0.000 1.046 105 K CA 0.944 57.136 56.287 -0.158 0.000 0.940 105 K CB -0.177 31.816 32.500 -0.846 0.000 0.748 105 K HN 0.516 nan 8.250 nan 0.000 0.465 106 M N 1.513 121.259 119.600 0.242 0.000 3.092 106 M HA 0.047 4.521 4.480 -0.010 0.000 0.228 106 M C -0.410 175.963 176.300 0.123 0.000 1.301 106 M CA 0.402 55.820 55.300 0.195 0.000 1.216 106 M CB -0.751 31.923 32.600 0.124 0.000 1.356 106 M HN -0.050 nan 8.290 nan 0.000 0.463 107 T N 2.375 117.011 114.554 0.137 0.000 2.674 107 T HA -0.176 4.167 4.350 -0.010 0.000 0.467 107 T C 0.158 174.840 174.700 -0.031 0.000 0.780 107 T CA 0.729 62.884 62.100 0.091 0.000 3.122 107 T CB -1.371 67.593 68.868 0.160 0.000 1.283 107 T HN 0.593 nan 8.240 nan 0.000 0.386 108 I N 1.386 121.960 120.570 0.007 0.000 2.796 108 I HA 0.487 4.650 4.170 -0.010 0.000 0.279 108 I C 0.867 177.083 176.117 0.167 0.000 1.289 108 I CA -0.615 60.694 61.300 0.014 0.000 1.021 108 I CB 0.100 38.134 38.000 0.057 0.000 1.414 108 I HN 0.467 nan 8.210 nan 0.000 0.562 109 G N 3.079 111.886 108.800 0.012 0.000 2.583 109 G HA2 0.059 4.012 3.960 -0.010 0.000 0.275 109 G HA3 0.059 4.012 3.960 -0.010 0.000 0.275 109 G C 0.380 174.892 174.900 -0.646 0.000 1.342 109 G CA -0.323 44.647 45.100 -0.217 0.000 1.030 109 G HN 0.680 nan 8.290 nan 0.000 0.520 110 E N -0.579 119.142 120.200 -0.798 0.000 2.515 110 E HA -0.035 4.309 4.350 -0.010 0.000 0.201 110 E C -0.062 176.364 176.600 -0.290 0.000 1.071 110 E CA 0.488 56.351 56.400 -0.895 0.000 0.880 110 E CB 0.189 29.590 29.700 -0.499 0.000 0.828 110 E HN 0.305 nan 8.360 nan 0.000 0.540 111 D N -0.932 119.385 120.400 -0.139 0.000 2.740 111 D HA 0.076 4.709 4.640 -0.010 0.000 0.301 111 D C -0.835 175.532 176.300 0.112 0.000 1.408 111 D CA -0.112 53.895 54.000 0.011 0.000 0.808 111 D CB 0.271 41.067 40.800 -0.007 0.000 1.128 111 D HN 0.095 nan 8.370 nan 0.000 0.465 112 H N 0.084 119.211 119.070 0.095 0.000 2.479 112 H HA 0.299 4.849 4.556 -0.010 0.000 0.335 112 H C -1.450 173.989 175.328 0.186 0.000 1.142 112 H CA -1.824 54.315 56.048 0.153 0.000 1.234 112 H CB 1.679 31.562 29.762 0.202 0.000 1.503 112 H HN -0.227 nan 8.280 nan 0.000 0.510 113 P HA -0.168 nan 4.420 nan 0.000 0.223 113 P C 0.274 177.610 177.300 0.060 0.000 1.140 113 P CA 1.107 64.125 63.100 -0.137 0.000 0.783 113 P CB 0.382 31.925 31.700 -0.262 0.000 0.759 114 L N -4.132 117.240 121.223 0.248 0.000 2.817 114 L HA 0.288 4.622 4.340 -0.010 0.000 0.248 114 L C 1.866 178.901 176.870 0.274 0.000 1.133 114 L CA 0.139 55.137 54.840 0.263 0.000 0.935 114 L CB -0.765 41.467 42.059 0.288 0.000 1.266 114 L HN -0.238 nan 8.230 nan 0.000 0.535 115 F N 0.688 120.789 119.950 0.252 0.000 2.451 115 F HA -0.148 4.373 4.527 -0.010 0.000 0.299 115 F C 2.409 178.379 175.800 0.284 0.000 1.101 115 F CA 1.317 59.492 58.000 0.291 0.000 1.436 115 F CB 0.219 39.399 39.000 0.301 0.000 1.074 115 F HN 0.190 nan 8.300 nan 0.000 0.553 116 S N -1.535 114.359 115.700 0.323 0.000 2.575 116 S HA 0.027 4.491 4.470 -0.010 0.000 0.215 116 S C 1.187 175.839 174.600 0.088 0.000 0.966 116 S CA -0.131 58.193 58.200 0.207 0.000 0.911 116 S CB -0.185 63.109 63.200 0.156 0.000 0.780 116 S HN 0.506 nan 8.310 nan 0.000 0.514 117 Q N 1.065 120.901 119.800 0.060 0.000 2.188 117 Q HA 0.317 4.651 4.340 -0.010 0.000 0.212 117 Q C -0.775 175.157 176.000 -0.114 0.000 0.846 117 Q CA -0.137 55.659 55.803 -0.012 0.000 0.989 117 Q CB 0.992 29.763 28.738 0.054 0.000 1.114 117 Q HN 0.399 nan 8.270 nan 0.000 0.488 118 V N 0.804 120.592 119.914 -0.211 0.000 2.483 118 V HA 0.294 4.407 4.120 -0.010 0.000 0.295 118 V C -0.294 175.499 176.094 -0.503 0.000 1.035 118 V CA -0.706 61.332 62.300 -0.437 0.000 0.896 118 V CB 1.010 32.299 31.823 -0.889 0.000 0.986 118 V HN 0.129 nan 8.190 nan 0.000 0.447 119 F N 3.123 122.856 119.950 -0.361 0.000 2.464 119 F HA 0.278 4.800 4.527 -0.010 0.000 0.353 119 F C 0.214 175.825 175.800 -0.314 0.000 1.191 119 F CA -0.027 57.831 58.000 -0.238 0.000 1.147 119 F CB 0.063 38.951 39.000 -0.187 0.000 1.294 119 F HN 0.471 nan 8.300 nan 0.000 0.583 120 W N 5.084 126.415 121.300 0.052 0.000 2.311 120 W HA 0.287 4.941 4.660 -0.009 0.000 0.310 120 W C 0.789 177.323 176.519 0.026 0.000 1.274 120 W CA -0.648 56.703 57.345 0.011 0.000 1.215 120 W CB 0.638 30.089 29.460 -0.015 0.000 1.227 120 W HN 0.464 nan 8.180 nan 0.000 0.523 121 L N 2.189 123.557 121.223 0.243 0.000 2.307 121 L HA 0.015 4.349 4.340 -0.010 0.000 0.211 121 L C 0.261 177.218 176.870 0.144 0.000 1.099 121 L CA 0.931 55.855 54.840 0.140 0.000 0.816 121 L CB -0.409 41.686 42.059 0.060 0.000 0.952 121 L HN 0.545 nan 8.230 nan 0.000 0.455 122 D N -3.736 116.781 120.400 0.194 0.000 4.052 122 D HA 0.091 4.725 4.640 -0.010 0.000 0.347 122 D C 1.002 177.356 176.300 0.089 0.000 1.574 122 D CA 0.054 54.124 54.000 0.116 0.000 0.972 122 D CB -0.113 40.731 40.800 0.073 0.000 1.472 122 D HN -0.187 nan 8.370 nan 0.000 0.623 123 G N -0.372 108.445 108.800 0.029 0.000 2.476 123 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.218 123 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.218 123 G C 0.878 175.783 174.900 0.008 0.000 1.164 123 G CA 1.224 46.308 45.100 -0.026 0.000 0.768 123 G HN 0.431 nan 8.290 nan 0.000 0.560 124 K N -0.629 119.835 120.400 0.108 0.000 2.520 124 K HA 0.219 4.533 4.320 -0.010 0.000 0.206 124 K C 0.015 176.754 176.600 0.232 0.000 1.122 124 K CA -0.182 56.210 56.287 0.175 0.000 1.045 124 K CB 1.142 33.705 32.500 0.104 0.000 0.932 124 K HN 0.109 nan 8.250 nan 0.000 0.571 125 K N 1.463 122.001 120.400 0.230 0.000 2.118 125 K HA 0.513 4.827 4.320 -0.010 0.000 0.254 125 K C -0.387 176.325 176.600 0.186 0.000 0.961 125 K CA -0.702 55.682 56.287 0.162 0.000 0.876 125 K CB 1.795 34.346 32.500 0.086 0.000 1.077 125 K HN 0.220 nan 8.250 nan 0.000 0.440 126 C N 0.199 119.484 119.300 -0.026 0.000 3.254 126 C HA 0.339 4.792 4.460 -0.010 0.000 0.405 126 C C -0.954 173.886 174.990 -0.250 0.000 1.027 126 C CA -1.273 57.592 59.018 -0.255 0.000 1.192 126 C CB -0.554 26.703 27.740 -0.806 0.000 1.567 126 C HN 0.822 nan 8.230 nan 0.000 0.582 127 L N 3.746 124.809 121.223 -0.266 0.000 2.499 127 L HA 0.310 4.644 4.340 -0.010 0.000 0.273 127 L C 1.280 178.063 176.870 -0.143 0.000 1.195 127 L CA 0.203 54.870 54.840 -0.288 0.000 0.882 127 L CB 0.448 42.178 42.059 -0.547 0.000 1.133 127 L HN 0.864 nan 8.230 nan 0.000 0.483 128 R N 3.224 123.687 120.500 -0.060 0.000 2.370 128 R HA 0.170 4.504 4.340 -0.010 0.000 0.309 128 R C -2.226 174.085 176.300 0.018 0.000 1.059 128 R CA -1.407 54.672 56.100 -0.035 0.000 0.981 128 R CB 0.022 30.300 30.300 -0.036 0.000 0.972 128 R HN 0.321 nan 8.270 nan 0.000 0.437 129 P HA -0.091 nan 4.420 nan 0.000 0.233 129 P C -0.089 177.242 177.300 0.052 0.000 1.167 129 P CA 1.161 64.298 63.100 0.061 0.000 0.770 129 P CB 0.233 31.963 31.700 0.052 0.000 0.837 130 M N -4.855 114.742 119.600 -0.005 0.000 3.331 130 M HA 0.297 4.770 4.480 -0.010 0.000 0.281 130 M C -0.513 175.744 176.300 -0.073 0.000 1.338 130 M CA -0.753 54.536 55.300 -0.018 0.000 0.827 130 M CB 1.237 33.842 32.600 0.009 0.000 1.674 130 M HN -0.412 nan 8.290 nan 0.000 0.477 131 L N 0.212 121.382 121.223 -0.088 0.000 2.515 131 L HA 0.268 4.601 4.340 -0.010 0.000 0.223 131 L C 2.556 179.311 176.870 -0.193 0.000 1.079 131 L CA 0.986 55.748 54.840 -0.130 0.000 0.857 131 L CB -0.106 41.883 42.059 -0.117 0.000 1.050 131 L HN 1.044 nan 8.230 nan 0.000 0.476 132 A N 2.172 124.886 122.820 -0.176 0.000 1.882 132 A HA -0.215 4.099 4.320 -0.010 0.000 0.220 132 A C -0.062 177.361 177.584 -0.268 0.000 1.253 132 A CA 2.431 54.344 52.037 -0.207 0.000 0.664 132 A CB -2.110 16.840 19.000 -0.084 0.000 0.838 132 A HN 0.282 nan 8.150 nan 0.000 0.460 133 P HA -0.171 nan 4.420 nan 0.000 0.215 133 P C 0.644 177.689 177.300 -0.425 0.000 1.153 133 P CA 1.683 64.413 63.100 -0.617 0.000 0.853 133 P CB -0.394 31.195 31.700 -0.184 0.000 0.788 134 N N -0.548 118.003 118.700 -0.249 0.000 2.364 134 N HA -0.050 4.684 4.740 -0.010 0.000 0.183 134 N C 1.836 177.175 175.510 -0.285 0.000 1.022 134 N CA 0.829 53.763 53.050 -0.195 0.000 0.883 134 N CB -0.706 37.695 38.487 -0.143 0.000 0.965 134 N HN 0.255 nan 8.380 nan 0.000 0.438 135 L N -1.717 119.237 121.223 -0.448 0.000 2.221 135 L HA 0.034 4.368 4.340 -0.010 0.000 0.202 135 L C 1.624 177.959 176.870 -0.893 0.000 1.074 135 L CA 0.363 54.779 54.840 -0.707 0.000 0.795 135 L CB -0.575 40.944 42.059 -0.899 0.000 0.960 135 L HN 0.033 nan 8.230 nan 0.000 0.458 136 Y N 0.941 120.669 120.300 -0.953 0.000 2.102 136 Y HA -0.343 4.201 4.550 -0.010 0.000 0.280 136 Y C 2.919 178.711 175.900 -0.180 0.000 1.178 136 Y CA 2.208 59.929 58.100 -0.631 0.000 1.146 136 Y CB -0.907 36.733 38.460 -1.367 0.000 0.968 136 Y HN 0.103 nan 8.280 nan 0.000 0.504 137 T N 0.415 114.950 114.554 -0.032 0.000 2.643 137 T HA -0.192 4.152 4.350 -0.010 0.000 0.264 137 T C 2.043 176.777 174.700 0.057 0.000 1.045 137 T CA 1.629 63.822 62.100 0.155 0.000 1.155 137 T CB -0.657 68.308 68.868 0.162 0.000 0.863 137 T HN 0.201 nan 8.240 nan 0.000 0.420 138 L N -0.636 120.552 121.223 -0.058 0.000 2.042 138 L HA -0.158 4.176 4.340 -0.010 0.000 0.210 138 L C 2.618 179.500 176.870 0.019 0.000 1.076 138 L CA 1.364 56.165 54.840 -0.066 0.000 0.749 138 L CB -0.615 41.362 42.059 -0.137 0.000 0.893 138 L HN 0.370 nan 8.230 nan 0.000 0.432 139 W N 0.614 121.820 121.300 -0.157 0.000 2.290 139 W HA -0.250 4.403 4.660 -0.011 0.000 0.318 139 W C 2.886 179.333 176.519 -0.121 0.000 1.248 139 W CA 1.226 58.468 57.345 -0.171 0.000 1.263 139 W CB -0.858 28.442 29.460 -0.268 0.000 1.147 139 W HN 0.125 nan 8.180 nan 0.000 0.494 140 R N 0.062 120.667 120.500 0.175 0.000 2.143 140 R HA -0.230 4.103 4.340 -0.010 0.000 0.239 140 R C 1.920 178.238 176.300 0.030 0.000 1.126 140 R CA 2.320 58.476 56.100 0.093 0.000 0.927 140 R CB -1.068 29.306 30.300 0.124 0.000 0.860 140 R HN 0.119 nan 8.270 nan 0.000 0.433 141 E N 0.161 120.363 120.200 0.003 0.000 2.285 141 E HA 0.019 4.363 4.350 -0.010 0.000 0.194 141 E C 1.930 178.448 176.600 -0.136 0.000 0.997 141 E CA 0.381 56.749 56.400 -0.054 0.000 0.845 141 E CB 0.031 29.693 29.700 -0.063 0.000 0.782 141 E HN 0.251 nan 8.360 nan 0.000 0.491 142 L N 0.271 121.402 121.223 -0.153 0.000 2.209 142 L HA -0.040 4.294 4.340 -0.010 0.000 0.207 142 L C 2.363 179.133 176.870 -0.166 0.000 1.094 142 L CA 0.795 55.451 54.840 -0.306 0.000 0.790 142 L CB -0.313 41.565 42.059 -0.301 0.000 0.932 142 L HN 0.210 nan 8.230 nan 0.000 0.447 143 E N 1.137 121.302 120.200 -0.059 0.000 2.051 143 E HA -0.271 4.073 4.350 -0.010 0.000 0.192 143 E C 2.134 178.732 176.600 -0.004 0.000 0.991 143 E CA 1.119 57.503 56.400 -0.027 0.000 0.799 143 E CB -0.164 29.503 29.700 -0.055 0.000 0.748 143 E HN 0.242 nan 8.360 nan 0.000 0.449 144 R N 0.491 120.981 120.500 -0.017 0.000 2.249 144 R HA -0.101 4.233 4.340 -0.010 0.000 0.230 144 R C 2.070 178.364 176.300 -0.009 0.000 1.121 144 R CA 0.836 56.935 56.100 -0.001 0.000 0.997 144 R CB -0.145 30.153 30.300 -0.004 0.000 0.867 144 R HN 0.306 nan 8.270 nan 0.000 0.465 145 L N -1.335 119.857 121.223 -0.052 0.000 2.685 145 L HA 0.226 4.560 4.340 -0.010 0.000 0.235 145 L C -0.212 176.741 176.870 0.140 0.000 1.070 145 L CA -0.218 54.592 54.840 -0.051 0.000 0.888 145 L CB 0.375 42.283 42.059 -0.252 0.000 1.203 145 L HN 0.032 nan 8.230 nan 0.000 0.499 146 W N 0.923 122.226 121.300 0.005 0.000 2.632 146 W HA 0.322 4.976 4.660 -0.011 0.000 0.328 146 W C -0.514 176.001 176.519 -0.007 0.000 1.044 146 W CA -1.747 55.597 57.345 -0.002 0.000 1.225 146 W CB 0.956 30.414 29.460 -0.003 0.000 1.396 146 W HN -0.145 nan 8.180 nan 0.000 0.499 147 D N 2.169 122.692 120.400 0.205 0.000 2.443 147 D HA 0.077 4.711 4.640 -0.010 0.000 0.239 147 D C 0.306 176.658 176.300 0.087 0.000 1.136 147 D CA 0.345 54.407 54.000 0.103 0.000 0.879 147 D CB 1.053 41.884 40.800 0.051 0.000 1.195 147 D HN 0.111 nan 8.370 nan 0.000 0.443 148 K N 2.033 122.468 120.400 0.057 0.000 2.102 148 K HA 0.411 4.725 4.320 -0.010 0.000 0.244 148 K C -1.902 174.705 176.600 0.012 0.000 1.021 148 K CA -1.286 55.022 56.287 0.035 0.000 0.913 148 K CB -0.026 32.484 32.500 0.016 0.000 1.062 148 K HN 0.333 nan 8.250 nan 0.000 0.485 149 P HA 0.178 nan 4.420 nan 0.000 0.274 149 P C -0.797 176.507 177.300 0.008 0.000 1.231 149 P CA -0.051 63.050 63.100 0.003 0.000 0.790 149 P CB 0.646 32.347 31.700 0.001 0.000 0.951 150 I N 2.481 123.071 120.570 0.033 0.000 2.389 150 I HA 0.340 4.504 4.170 -0.010 0.000 0.288 150 I C 0.598 176.771 176.117 0.094 0.000 0.999 150 I CA -0.710 60.651 61.300 0.101 0.000 1.129 150 I CB 1.493 39.597 38.000 0.174 0.000 1.288 150 I HN 0.179 nan 8.210 nan 0.000 0.444 151 R N 7.679 128.184 120.500 0.008 0.000 2.360 151 R HA 0.678 5.012 4.340 -0.010 0.000 0.318 151 R C -0.682 175.687 176.300 0.115 0.000 0.950 151 R CA -0.502 55.520 56.100 -0.131 0.000 0.837 151 R CB 1.991 31.809 30.300 -0.803 0.000 1.165 151 R HN 0.652 nan 8.270 nan 0.000 0.458 152 I N -0.523 120.253 120.570 0.343 0.000 3.322 152 I HA 0.821 4.985 4.170 -0.010 0.000 0.313 152 I C -1.088 175.362 176.117 0.555 0.000 1.129 152 I CA -1.270 60.255 61.300 0.376 0.000 0.963 152 I CB 2.308 40.417 38.000 0.182 0.000 1.273 152 I HN 0.534 nan 8.210 nan 0.000 0.473 153 F N -0.091 119.986 119.950 0.211 0.000 2.770 153 F HA 0.746 5.265 4.527 -0.013 0.000 0.313 153 F C -1.581 174.248 175.800 0.048 0.000 1.154 153 F CA -0.610 57.462 58.000 0.120 0.000 0.923 153 F CB 1.282 40.361 39.000 0.133 0.000 1.301 153 F HN 0.845 nan 8.300 nan 0.000 0.449 154 E N 2.091 122.390 120.200 0.165 0.000 2.331 154 E HA 0.654 4.998 4.350 -0.010 0.000 0.275 154 E C -2.082 174.611 176.600 0.155 0.000 0.895 154 E CA -0.820 55.603 56.400 0.038 0.000 0.753 154 E CB 2.471 32.130 29.700 -0.069 0.000 1.216 154 E HN 0.769 nan 8.360 nan 0.000 0.434 155 I N 3.174 123.821 120.570 0.129 0.000 2.354 155 I HA 0.695 4.859 4.170 -0.010 0.000 0.292 155 I C 0.229 176.341 176.117 -0.007 0.000 0.989 155 I CA -0.460 60.883 61.300 0.072 0.000 1.188 155 I CB 1.845 39.899 38.000 0.090 0.000 1.342 155 I HN 0.633 nan 8.210 nan 0.000 0.457 156 G N 2.752 111.518 108.800 -0.058 0.000 2.673 156 G HA2 0.352 4.306 3.960 -0.010 0.000 0.292 156 G HA3 0.352 4.306 3.960 -0.010 0.000 0.292 156 G C -1.281 173.499 174.900 -0.201 0.000 1.450 156 G CA -0.459 44.579 45.100 -0.104 0.000 0.837 156 G HN 0.302 nan 8.290 nan 0.000 0.505 157 T N 1.213 115.627 114.554 -0.234 0.000 2.739 157 T HA 0.413 4.756 4.350 -0.010 0.000 0.298 157 T C 0.339 174.657 174.700 -0.637 0.000 0.929 157 T CA 0.019 61.853 62.100 -0.443 0.000 1.014 157 T CB -0.651 67.972 68.868 -0.408 0.000 0.914 157 T HN 0.600 nan 8.240 nan 0.000 0.509 158 C N 4.007 122.800 119.300 -0.845 0.000 2.362 158 C HA 0.674 5.128 4.460 -0.010 0.000 0.363 158 C C -0.505 173.936 174.990 -0.915 0.000 1.220 158 C CA -1.030 57.555 59.018 -0.722 0.000 2.379 158 C CB -0.158 27.198 27.740 -0.641 0.000 2.351 158 C HN 0.748 nan 8.230 nan 0.000 0.582 159 Y N -0.022 120.148 120.300 -0.217 0.000 2.462 159 Y HA 0.699 5.243 4.550 -0.010 0.000 0.346 159 Y C 0.288 176.368 175.900 0.301 0.000 0.976 159 Y CA -0.797 57.300 58.100 -0.005 0.000 1.044 159 Y CB 1.050 39.368 38.460 -0.237 0.000 1.230 159 Y HN 0.499 nan 8.280 nan 0.000 0.455 160 R N 1.139 122.018 120.500 0.631 0.000 2.535 160 R HA 0.322 4.656 4.340 -0.010 0.000 0.274 160 R C -0.463 176.064 176.300 0.377 0.000 1.090 160 R CA -1.040 55.333 56.100 0.453 0.000 0.930 160 R CB 2.002 32.510 30.300 0.347 0.000 1.223 160 R HN 0.778 nan 8.270 nan 0.000 0.441 161 K N 1.020 121.405 120.400 -0.025 0.000 2.498 161 K HA 0.157 4.471 4.320 -0.010 0.000 0.207 161 K C -0.390 176.152 176.600 -0.096 0.000 1.033 161 K CA 0.090 56.218 56.287 -0.265 0.000 1.138 161 K CB 0.655 32.434 32.500 -1.201 0.000 0.860 161 K HN 0.418 nan 8.250 nan 0.000 0.490 162 E N -0.390 119.815 120.200 0.008 0.000 2.474 162 E HA 0.100 4.444 4.350 -0.010 0.000 0.215 162 E C -0.192 176.448 176.600 0.066 0.000 0.867 162 E CA -0.205 56.210 56.400 0.025 0.000 1.135 162 E CB 0.620 30.331 29.700 0.018 0.000 1.147 162 E HN 0.072 nan 8.360 nan 0.000 0.534 163 S N 1.959 117.726 115.700 0.113 0.000 2.519 163 S HA 0.135 4.599 4.470 -0.010 0.000 0.320 163 S C -0.713 173.976 174.600 0.149 0.000 1.179 163 S CA -0.088 58.204 58.200 0.153 0.000 1.173 163 S CB -0.602 62.707 63.200 0.181 0.000 1.224 163 S HN 0.234 nan 8.310 nan 0.000 0.542 164 Q N 2.309 122.178 119.800 0.115 0.000 2.487 164 Q HA 0.650 4.984 4.340 -0.010 0.000 0.234 164 Q C -0.368 175.679 176.000 0.077 0.000 0.828 164 Q CA -1.084 54.784 55.803 0.108 0.000 0.907 164 Q CB 0.906 29.706 28.738 0.103 0.000 1.462 164 Q HN 0.507 nan 8.270 nan 0.000 0.442 165 G N 0.762 109.615 108.800 0.088 0.000 2.588 165 G HA2 0.571 4.525 3.960 -0.010 0.000 0.281 165 G HA3 0.571 4.525 3.960 -0.010 0.000 0.281 165 G C -0.255 174.697 174.900 0.087 0.000 1.223 165 G CA -0.202 44.933 45.100 0.060 0.000 0.871 165 G HN 0.653 nan 8.290 nan 0.000 0.492 166 A N -0.812 122.054 122.820 0.076 0.000 2.016 166 A HA 0.177 4.491 4.320 -0.010 0.000 0.217 166 A C 1.772 179.416 177.584 0.100 0.000 1.162 166 A CA 2.050 54.148 52.037 0.102 0.000 0.662 166 A CB -0.278 18.773 19.000 0.085 0.000 0.812 166 A HN 0.593 nan 8.150 nan 0.000 0.450 167 Q N -1.140 118.737 119.800 0.128 0.000 2.149 167 Q HA 0.218 4.551 4.340 -0.010 0.000 0.221 167 Q C -0.693 175.399 176.000 0.153 0.000 0.807 167 Q CA -0.101 55.784 55.803 0.137 0.000 1.000 167 Q CB 0.242 29.071 28.738 0.152 0.000 1.157 167 Q HN 0.760 nan 8.270 nan 0.000 0.487 168 H N 0.560 119.594 119.070 -0.061 0.000 2.600 168 H HA 0.548 5.098 4.556 -0.010 0.000 0.357 168 H C -0.914 174.392 175.328 -0.037 0.000 1.106 168 H CA -0.735 55.256 56.048 -0.094 0.000 1.193 168 H CB 1.907 31.620 29.762 -0.082 0.000 1.594 168 H HN -0.031 nan 8.280 nan 0.000 0.526 169 L N 1.197 122.438 121.223 0.030 0.000 2.235 169 L HA 0.318 4.652 4.340 -0.010 0.000 0.260 169 L C 1.136 178.112 176.870 0.177 0.000 1.025 169 L CA -0.725 54.175 54.840 0.100 0.000 0.836 169 L CB 0.789 42.898 42.059 0.083 0.000 1.395 169 L HN 0.445 nan 8.230 nan 0.000 0.443 170 N N -0.160 118.657 118.700 0.195 0.000 2.220 170 N HA -0.024 4.709 4.740 -0.010 0.000 0.182 170 N C -0.459 175.186 175.510 0.226 0.000 1.023 170 N CA 0.936 54.154 53.050 0.278 0.000 0.856 170 N CB 0.124 38.791 38.487 0.301 0.000 0.997 170 N HN 0.608 nan 8.380 nan 0.000 0.429 171 E N 0.500 120.738 120.200 0.064 0.000 2.102 171 E HA 0.266 4.610 4.350 -0.010 0.000 0.263 171 E C -0.953 175.572 176.600 -0.126 0.000 0.894 171 E CA -0.582 55.678 56.400 -0.233 0.000 0.746 171 E CB 0.633 30.141 29.700 -0.319 0.000 1.129 171 E HN 0.194 nan 8.360 nan 0.000 0.416 172 F N -0.868 118.920 119.950 -0.269 0.000 2.556 172 F HA 0.638 5.159 4.527 -0.011 0.000 0.327 172 F C -0.125 175.555 175.800 -0.200 0.000 1.059 172 F CA -1.252 56.633 58.000 -0.193 0.000 0.953 172 F CB 1.240 40.153 39.000 -0.144 0.000 1.227 172 F HN -0.063 nan 8.300 nan 0.000 0.478 173 T N 4.512 119.037 114.554 -0.048 0.000 2.744 173 T HA 0.368 4.712 4.350 -0.010 0.000 0.291 173 T C -0.334 174.362 174.700 -0.008 0.000 0.957 173 T CA -0.407 61.623 62.100 -0.116 0.000 1.002 173 T CB 0.365 69.194 68.868 -0.064 0.000 0.919 173 T HN 0.500 nan 8.240 nan 0.000 0.468 174 M N 3.869 123.414 119.600 -0.092 0.000 2.436 174 M HA 0.503 4.976 4.480 -0.010 0.000 0.331 174 M C -1.271 175.051 176.300 0.037 0.000 1.135 174 M CA -1.054 54.256 55.300 0.017 0.000 0.987 174 M CB 1.720 34.287 32.600 -0.055 0.000 1.687 174 M HN 0.455 nan 8.290 nan 0.000 0.445 175 L N 5.242 126.527 121.223 0.103 0.000 2.337 175 L HA 0.429 4.763 4.340 -0.010 0.000 0.269 175 L C -1.098 175.858 176.870 0.142 0.000 1.018 175 L CA 0.081 54.990 54.840 0.114 0.000 0.876 175 L CB 0.606 42.712 42.059 0.079 0.000 1.236 175 L HN 0.691 nan 8.230 nan 0.000 0.436 176 N N 5.056 123.819 118.700 0.105 0.000 2.426 176 N HA 0.589 5.322 4.740 -0.010 0.000 0.257 176 N C -1.084 174.508 175.510 0.137 0.000 1.002 176 N CA -0.614 52.484 53.050 0.080 0.000 0.942 176 N CB 0.774 39.256 38.487 -0.008 0.000 1.112 176 N HN 0.683 nan 8.380 nan 0.000 0.499 177 L N 1.303 122.616 121.223 0.151 0.000 2.362 177 L HA 0.833 5.167 4.340 -0.010 0.000 0.271 177 L C -0.620 176.421 176.870 0.284 0.000 1.002 177 L CA -0.690 54.288 54.840 0.230 0.000 0.818 177 L CB 2.020 44.089 42.059 0.017 0.000 1.298 177 L HN 0.378 nan 8.230 nan 0.000 0.420 178 T N -1.355 113.464 114.554 0.442 0.000 2.894 178 T HA 0.497 4.841 4.350 -0.010 0.000 0.309 178 T C -1.093 173.918 174.700 0.518 0.000 1.208 178 T CA -0.678 61.685 62.100 0.437 0.000 1.016 178 T CB 2.076 71.111 68.868 0.279 0.000 1.192 178 T HN 0.882 nan 8.240 nan 0.000 0.491 179 E N 1.512 121.977 120.200 0.443 0.000 2.220 179 E HA 0.452 4.796 4.350 -0.010 0.000 0.256 179 E C -1.437 175.298 176.600 0.225 0.000 0.881 179 E CA -0.957 55.609 56.400 0.277 0.000 0.766 179 E CB 1.220 31.033 29.700 0.188 0.000 1.187 179 E HN 0.615 nan 8.360 nan 0.000 0.419 180 L N 4.751 126.037 121.223 0.104 0.000 2.295 180 L HA 0.545 4.879 4.340 -0.010 0.000 0.288 180 L C 0.386 177.199 176.870 -0.095 0.000 1.079 180 L CA 0.794 55.522 54.840 -0.186 0.000 0.830 180 L CB 0.626 42.312 42.059 -0.621 0.000 1.200 180 L HN 0.711 nan 8.230 nan 0.000 0.438 181 G N 2.061 110.835 108.800 -0.043 0.000 2.337 181 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.134 181 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.134 181 G C 0.010 174.913 174.900 0.005 0.000 1.052 181 G CA -0.180 44.907 45.100 -0.022 0.000 0.737 181 G HN 0.726 nan 8.290 nan 0.000 0.485 182 T N 2.467 117.029 114.554 0.013 0.000 2.743 182 T HA 0.502 4.845 4.350 -0.010 0.000 0.293 182 T C -2.054 172.645 174.700 -0.001 0.000 0.945 182 T CA -0.950 61.158 62.100 0.014 0.000 1.030 182 T CB 1.632 70.512 68.868 0.020 0.000 0.912 182 T HN 0.100 nan 8.240 nan 0.000 0.483 183 P HA -0.042 nan 4.420 nan 0.000 0.257 183 P C 0.665 177.965 177.300 -0.000 0.000 1.153 183 P CA 0.162 63.267 63.100 0.007 0.000 0.762 183 P CB 0.203 31.913 31.700 0.016 0.000 0.743 184 L N 3.200 124.420 121.223 -0.005 0.000 2.263 184 L HA -0.229 4.105 4.340 -0.010 0.000 0.216 184 L C 2.053 178.930 176.870 0.011 0.000 1.111 184 L CA 1.852 56.685 54.840 -0.012 0.000 0.773 184 L CB -0.975 41.079 42.059 -0.008 0.000 0.906 184 L HN 0.336 nan 8.230 nan 0.000 0.439 185 E N 0.297 120.509 120.200 0.020 0.000 2.028 185 E HA -0.145 4.198 4.350 -0.010 0.000 0.190 185 E C 1.798 178.424 176.600 0.042 0.000 0.984 185 E CA 1.008 57.428 56.400 0.033 0.000 0.800 185 E CB -0.194 29.521 29.700 0.026 0.000 0.758 185 E HN 0.487 nan 8.360 nan 0.000 0.448 186 E N 0.678 120.897 120.200 0.031 0.000 2.520 186 E HA -0.055 4.289 4.350 -0.010 0.000 0.201 186 E C 1.496 178.108 176.600 0.020 0.000 1.122 186 E CA -0.069 56.351 56.400 0.034 0.000 0.896 186 E CB 0.012 29.733 29.700 0.035 0.000 0.891 186 E HN 0.143 nan 8.360 nan 0.000 0.533 187 R N -0.067 120.435 120.500 0.004 0.000 2.073 187 R HA -0.063 4.270 4.340 -0.010 0.000 0.229 187 R C 1.917 178.132 176.300 -0.142 0.000 1.120 187 R CA 0.965 57.016 56.100 -0.082 0.000 0.967 187 R CB -0.017 30.196 30.300 -0.145 0.000 0.862 187 R HN 0.383 nan 8.270 nan 0.000 0.436 188 H N -0.383 118.668 119.070 -0.032 0.000 2.384 188 H HA -0.055 4.495 4.556 -0.010 0.000 0.300 188 H C 2.022 177.328 175.328 -0.038 0.000 1.057 188 H CA 1.096 57.123 56.048 -0.035 0.000 1.370 188 H CB 0.173 29.916 29.762 -0.032 0.000 1.417 188 H HN 0.134 nan 8.280 nan 0.000 0.527 189 Q N 1.278 121.133 119.800 0.092 0.000 2.308 189 Q HA -0.172 4.161 4.340 -0.010 0.000 0.209 189 Q C 2.215 178.205 176.000 -0.018 0.000 0.985 189 Q CA 1.294 57.118 55.803 0.035 0.000 0.881 189 Q CB 0.087 28.850 28.738 0.041 0.000 0.917 189 Q HN 0.055 nan 8.270 nan 0.000 0.443 190 R N -0.573 119.909 120.500 -0.030 0.000 2.057 190 R HA 0.095 4.429 4.340 -0.010 0.000 0.224 190 R C 1.898 178.109 176.300 -0.149 0.000 1.136 190 R CA 1.248 57.303 56.100 -0.074 0.000 0.968 190 R CB -0.602 29.688 30.300 -0.018 0.000 0.863 190 R HN 0.363 nan 8.270 nan 0.000 0.433 191 L N 0.661 121.825 121.223 -0.099 0.000 1.951 191 L HA -0.274 4.059 4.340 -0.010 0.000 0.222 191 L C 2.455 179.259 176.870 -0.109 0.000 1.078 191 L CA 2.179 56.966 54.840 -0.088 0.000 0.778 191 L CB -0.752 41.265 42.059 -0.069 0.000 0.893 191 L HN 0.406 nan 8.230 nan 0.000 0.436 192 E N -0.022 120.143 120.200 -0.057 0.000 2.113 192 E HA -0.329 4.014 4.350 -0.010 0.000 0.210 192 E C 1.666 178.180 176.600 -0.144 0.000 1.040 192 E CA 2.251 58.626 56.400 -0.042 0.000 0.847 192 E CB -0.052 29.639 29.700 -0.015 0.000 0.755 192 E HN 0.458 nan 8.360 nan 0.000 0.459 193 D N -0.091 120.139 120.400 -0.282 0.000 2.173 193 D HA -0.219 4.415 4.640 -0.010 0.000 0.205 193 D C 2.074 177.692 176.300 -1.138 0.000 1.002 193 D CA 1.374 54.975 54.000 -0.665 0.000 0.881 193 D CB -0.626 39.770 40.800 -0.674 0.000 1.062 193 D HN 0.207 nan 8.370 nan 0.000 0.459 194 M N 0.475 119.358 119.600 -1.196 0.000 2.622 194 M HA -0.383 4.090 4.480 -0.010 0.000 0.257 194 M C 2.210 178.325 176.300 -0.308 0.000 1.047 194 M CA 2.430 57.289 55.300 -0.734 0.000 1.054 194 M CB -0.545 31.922 32.600 -0.221 0.000 1.295 194 M HN 0.136 nan 8.290 nan 0.000 0.462 195 A N -0.019 122.739 122.820 -0.103 0.000 1.849 195 A HA -0.287 4.026 4.320 -0.010 0.000 0.217 195 A C 1.950 179.560 177.584 0.043 0.000 1.202 195 A CA 2.586 54.718 52.037 0.158 0.000 0.629 195 A CB -1.073 18.070 19.000 0.237 0.000 0.834 195 A HN 0.622 nan 8.150 nan 0.000 0.447 196 R N -1.435 119.075 120.500 0.017 0.000 2.168 196 R HA -0.274 4.060 4.340 -0.010 0.000 0.242 196 R C 1.936 178.268 176.300 0.053 0.000 1.123 196 R CA 2.711 58.829 56.100 0.030 0.000 0.928 196 R CB -0.779 29.566 30.300 0.076 0.000 0.873 196 R HN 0.635 nan 8.270 nan 0.000 0.434 197 W N 0.195 121.465 121.300 -0.048 0.000 2.275 197 W HA -0.253 4.402 4.660 -0.008 0.000 0.321 197 W C 2.315 178.706 176.519 -0.213 0.000 1.269 197 W CA 1.345 58.622 57.345 -0.113 0.000 1.274 197 W CB -1.375 28.017 29.460 -0.113 0.000 1.141 197 W HN 0.135 nan 8.180 nan 0.000 0.493 198 V N -0.022 119.852 119.914 -0.066 0.000 2.270 198 V HA -0.270 3.844 4.120 -0.010 0.000 0.245 198 V C 2.326 178.202 176.094 -0.364 0.000 1.043 198 V CA 1.765 63.864 62.300 -0.335 0.000 1.014 198 V CB -1.344 30.060 31.823 -0.699 0.000 0.645 198 V HN 0.009 nan 8.190 nan 0.000 0.447 199 L N -0.014 120.990 121.223 -0.364 0.000 2.046 199 L HA -0.148 4.186 4.340 -0.010 0.000 0.208 199 L C 2.472 179.184 176.870 -0.264 0.000 1.077 199 L CA 1.825 56.445 54.840 -0.366 0.000 0.747 199 L CB -0.853 40.887 42.059 -0.533 0.000 0.896 199 L HN 0.324 nan 8.230 nan 0.000 0.432 200 E N -0.503 119.582 120.200 -0.191 0.000 2.339 200 E HA -0.245 4.099 4.350 -0.010 0.000 0.201 200 E C 1.657 178.193 176.600 -0.107 0.000 1.015 200 E CA 0.979 57.315 56.400 -0.107 0.000 0.841 200 E CB 0.055 29.750 29.700 -0.010 0.000 0.754 200 E HN 0.535 nan 8.360 nan 0.000 0.508 201 A N -0.885 121.849 122.820 -0.142 0.000 2.456 201 A HA 0.453 4.767 4.320 -0.010 0.000 0.237 201 A C 1.674 179.160 177.584 -0.162 0.000 1.217 201 A CA 0.448 52.400 52.037 -0.140 0.000 0.962 201 A CB 0.526 19.436 19.000 -0.149 0.000 1.079 201 A HN 0.212 nan 8.150 nan 0.000 0.536 202 A N -1.119 121.582 122.820 -0.197 0.000 2.132 202 A HA 0.435 4.749 4.320 -0.010 0.000 0.213 202 A C 1.757 179.255 177.584 -0.144 0.000 1.154 202 A CA 1.244 53.167 52.037 -0.190 0.000 0.753 202 A CB -0.527 18.325 19.000 -0.247 0.000 0.826 202 A HN 1.796 nan 8.150 nan 0.000 0.469 203 G N -0.897 107.820 108.800 -0.137 0.000 2.141 203 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.242 203 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.242 203 G C 0.031 174.869 174.900 -0.104 0.000 0.982 203 G CA 0.226 45.263 45.100 -0.104 0.000 0.662 203 G HN 0.483 nan 8.290 nan 0.000 0.527 204 I N 0.249 120.731 120.570 -0.146 0.000 2.385 204 I HA 0.506 4.670 4.170 -0.010 0.000 0.294 204 I C 1.362 177.370 176.117 -0.182 0.000 0.988 204 I CA -1.134 60.079 61.300 -0.144 0.000 1.265 204 I CB 1.280 39.181 38.000 -0.165 0.000 1.388 204 I HN -0.057 nan 8.210 nan 0.000 0.480 205 R N 3.002 123.448 120.500 -0.091 0.000 2.369 205 R HA 0.182 4.516 4.340 -0.010 0.000 0.210 205 R C -0.332 176.039 176.300 0.118 0.000 0.881 205 R CA 0.070 56.152 56.100 -0.030 0.000 1.031 205 R CB -0.220 30.087 30.300 0.011 0.000 1.184 205 R HN 0.544 nan 8.270 nan 0.000 0.581 206 E N 2.529 122.803 120.200 0.123 0.000 2.081 206 E HA 0.403 4.747 4.350 -0.010 0.000 0.281 206 E C -0.612 176.205 176.600 0.361 0.000 0.986 206 E CA -0.514 56.017 56.400 0.218 0.000 0.796 206 E CB 0.404 30.172 29.700 0.114 0.000 1.085 206 E HN 0.064 nan 8.360 nan 0.000 0.398 207 F N -0.534 119.427 119.950 0.019 0.000 2.650 207 F HA 0.569 5.091 4.527 -0.009 0.000 0.310 207 F C -0.899 174.912 175.800 0.018 0.000 1.112 207 F CA -1.695 56.320 58.000 0.024 0.000 0.986 207 F CB 1.150 40.173 39.000 0.038 0.000 1.285 207 F HN 0.319 nan 8.300 nan 0.000 0.440 208 E N 3.016 123.186 120.200 -0.050 0.000 2.222 208 E HA 0.694 5.038 4.350 -0.010 0.000 0.267 208 E C -1.480 175.044 176.600 -0.127 0.000 0.963 208 E CA -0.954 55.356 56.400 -0.149 0.000 0.837 208 E CB 1.778 31.443 29.700 -0.058 0.000 1.183 208 E HN 0.872 nan 8.360 nan 0.000 0.403 209 L N 3.893 125.032 121.223 -0.141 0.000 2.679 209 L HA 0.276 4.610 4.340 -0.010 0.000 0.238 209 L C -0.691 176.152 176.870 -0.045 0.000 1.330 209 L CA -0.833 53.956 54.840 -0.083 0.000 0.935 209 L CB 1.179 43.170 42.059 -0.112 0.000 1.243 209 L HN 0.413 nan 8.230 nan 0.000 0.484 210 V N 0.902 120.800 119.914 -0.026 0.000 2.546 210 V HA -0.121 3.992 4.120 -0.010 0.000 0.279 210 V C 1.112 177.204 176.094 -0.004 0.000 0.968 210 V CA 0.904 63.195 62.300 -0.016 0.000 1.157 210 V CB -0.219 31.599 31.823 -0.008 0.000 0.938 210 V HN 0.579 nan 8.190 nan 0.000 0.464 211 T N 6.373 120.924 114.554 -0.005 0.000 2.855 211 T HA 0.170 4.514 4.350 -0.010 0.000 0.290 211 T C 0.354 175.066 174.700 0.019 0.000 0.941 211 T CA -0.122 61.986 62.100 0.014 0.000 1.030 211 T CB -0.223 68.638 68.868 -0.011 0.000 0.935 211 T HN 0.740 nan 8.240 nan 0.000 0.564 212 E N 1.885 122.105 120.200 0.034 0.000 2.366 212 E HA 0.449 4.792 4.350 -0.010 0.000 0.266 212 E C -0.124 176.514 176.600 0.064 0.000 1.051 212 E CA -0.385 56.038 56.400 0.038 0.000 0.884 212 E CB 0.954 30.673 29.700 0.032 0.000 1.006 212 E HN 0.382 nan 8.360 nan 0.000 0.417 213 S N 1.186 116.925 115.700 0.065 0.000 2.566 213 S HA 0.460 4.924 4.470 -0.010 0.000 0.273 213 S C -1.060 173.602 174.600 0.102 0.000 1.157 213 S CA -0.438 57.812 58.200 0.083 0.000 0.938 213 S CB 1.636 64.867 63.200 0.053 0.000 1.087 213 S HN 0.421 nan 8.310 nan 0.000 0.474 214 S N 2.201 117.985 115.700 0.140 0.000 3.359 214 S HA 0.759 5.223 4.470 -0.010 0.000 0.323 214 S C 0.223 174.897 174.600 0.123 0.000 1.143 214 S CA 0.248 58.551 58.200 0.171 0.000 0.989 214 S CB 0.733 64.134 63.200 0.335 0.000 1.375 214 S HN 1.293 nan 8.310 nan 0.000 0.728 215 V N -0.615 119.362 119.914 0.105 0.000 3.177 215 V HA 0.382 4.496 4.120 -0.010 0.000 0.220 215 V C 1.867 177.952 176.094 -0.015 0.000 1.395 215 V CA 0.805 63.130 62.300 0.042 0.000 1.317 215 V CB -0.358 31.476 31.823 0.018 0.000 1.148 215 V HN 0.673 nan 8.190 nan 0.000 0.499 216 V N 0.677 120.511 119.914 -0.133 0.000 2.379 216 V HA -0.035 4.079 4.120 -0.010 0.000 0.245 216 V C 1.800 177.676 176.094 -0.364 0.000 1.044 216 V CA 1.780 63.855 62.300 -0.376 0.000 1.036 216 V CB -0.526 30.897 31.823 -0.667 0.000 0.664 216 V HN 0.680 nan 8.190 nan 0.000 0.453 217 Y N 1.623 121.985 120.300 0.104 0.000 2.801 217 Y HA 0.622 5.166 4.550 -0.010 0.000 0.340 217 Y C 1.773 177.809 175.900 0.226 0.000 1.088 217 Y CA -0.208 58.043 58.100 0.252 0.000 1.444 217 Y CB -0.826 37.756 38.460 0.203 0.000 1.251 217 Y HN 0.364 nan 8.280 nan 0.000 0.522 218 G N 1.221 110.179 108.800 0.263 0.000 2.689 218 G HA2 -0.383 3.571 3.960 -0.010 0.000 0.371 218 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.371 218 G C -0.380 174.626 174.900 0.177 0.000 1.062 218 G CA 1.438 46.649 45.100 0.186 0.000 0.873 218 G HN 0.394 nan 8.290 nan 0.000 0.697 219 D N 0.395 120.889 120.400 0.155 0.000 2.549 219 D HA 0.581 5.214 4.640 -0.010 0.000 0.251 219 D C -0.173 176.203 176.300 0.127 0.000 1.153 219 D CA -0.120 53.962 54.000 0.138 0.000 0.861 219 D CB 1.442 42.326 40.800 0.139 0.000 1.207 219 D HN 0.324 nan 8.370 nan 0.000 0.543 220 T N 0.853 115.486 114.554 0.131 0.000 2.875 220 T HA 0.619 4.962 4.350 -0.010 0.000 0.284 220 T C 0.238 174.978 174.700 0.067 0.000 0.995 220 T CA -0.581 61.580 62.100 0.101 0.000 1.060 220 T CB 1.497 70.424 68.868 0.098 0.000 0.967 220 T HN 0.003 nan 8.240 nan 0.000 0.476 221 V N 2.099 122.036 119.914 0.039 0.000 2.962 221 V HA 0.649 4.762 4.120 -0.010 0.000 0.313 221 V C -1.126 174.959 176.094 -0.014 0.000 1.099 221 V CA -1.022 61.290 62.300 0.021 0.000 0.971 221 V CB 2.438 34.273 31.823 0.019 0.000 1.028 221 V HN 0.907 nan 8.190 nan 0.000 0.430 222 D N 0.664 121.051 120.400 -0.021 0.000 2.756 222 D HA 0.574 5.207 4.640 -0.010 0.000 0.226 222 D C -1.171 175.106 176.300 -0.038 0.000 1.186 222 D CA -0.370 53.601 54.000 -0.048 0.000 0.845 222 D CB 2.414 43.196 40.800 -0.029 0.000 1.610 222 D HN 0.292 nan 8.370 nan 0.000 0.465 223 V N 2.619 122.493 119.914 -0.066 0.000 2.311 223 V HA 0.372 4.486 4.120 -0.010 0.000 0.275 223 V C -0.387 175.750 176.094 0.072 0.000 1.022 223 V CA -0.393 61.925 62.300 0.030 0.000 0.830 223 V CB 0.529 32.363 31.823 0.019 0.000 1.012 223 V HN 0.469 nan 8.190 nan 0.000 0.452 224 M N 4.500 124.156 119.600 0.094 0.000 2.537 224 M HA 0.559 5.033 4.480 -0.010 0.000 0.324 224 M C -0.172 176.205 176.300 0.129 0.000 1.187 224 M CA -0.722 54.627 55.300 0.081 0.000 0.993 224 M CB 1.778 34.403 32.600 0.040 0.000 1.666 224 M HN 0.299 nan 8.290 nan 0.000 0.461 225 K N 1.421 121.881 120.400 0.099 0.000 2.624 225 K HA 0.440 4.754 4.320 -0.010 0.000 0.200 225 K C 0.493 177.132 176.600 0.065 0.000 1.036 225 K CA 0.461 56.809 56.287 0.102 0.000 1.029 225 K CB 0.151 32.707 32.500 0.093 0.000 1.317 225 K HN 0.946 nan 8.250 nan 0.000 0.555 226 G N 4.277 113.110 108.800 0.054 0.000 3.181 226 G HA2 -0.386 3.567 3.960 -0.010 0.000 0.322 226 G HA3 -0.386 3.567 3.960 -0.010 0.000 0.322 226 G C 0.701 175.620 174.900 0.030 0.000 1.246 226 G CA 0.645 45.767 45.100 0.036 0.000 0.989 226 G HN 0.564 nan 8.290 nan 0.000 0.607 227 D N 0.606 121.025 120.400 0.031 0.000 2.216 227 D HA 0.180 4.813 4.640 -0.010 0.000 0.208 227 D C 1.553 177.870 176.300 0.029 0.000 0.960 227 D CA 0.197 54.213 54.000 0.027 0.000 0.861 227 D CB 0.113 40.929 40.800 0.026 0.000 0.985 227 D HN 0.300 nan 8.370 nan 0.000 0.493 228 L N 1.686 122.930 121.223 0.035 0.000 2.397 228 L HA 0.124 4.458 4.340 -0.010 0.000 0.271 228 L C 0.495 177.384 176.870 0.033 0.000 1.148 228 L CA -0.078 54.782 54.840 0.035 0.000 0.825 228 L CB 1.233 43.313 42.059 0.035 0.000 1.117 228 L HN -0.072 nan 8.230 nan 0.000 0.456 229 E N 3.150 123.363 120.200 0.022 0.000 2.197 229 E HA 0.235 4.578 4.350 -0.010 0.000 0.281 229 E C 0.059 176.656 176.600 -0.005 0.000 0.995 229 E CA -0.408 55.994 56.400 0.003 0.000 0.808 229 E CB 1.254 30.948 29.700 -0.010 0.000 1.093 229 E HN 0.619 nan 8.360 nan 0.000 0.394 230 L N 2.546 123.766 121.223 -0.006 0.000 2.500 230 L HA 0.473 4.807 4.340 -0.010 0.000 0.219 230 L C 0.484 177.269 176.870 -0.142 0.000 1.057 230 L CA 0.022 54.881 54.840 0.030 0.000 0.854 230 L CB 0.580 42.745 42.059 0.177 0.000 1.078 230 L HN 0.474 nan 8.230 nan 0.000 0.480 231 A N -0.649 121.975 122.820 -0.326 0.000 2.594 231 A HA 0.738 5.052 4.320 -0.010 0.000 0.295 231 A C -1.028 176.372 177.584 -0.306 0.000 1.071 231 A CA -0.317 51.375 52.037 -0.576 0.000 0.685 231 A CB 1.631 19.754 19.000 -1.461 0.000 1.285 231 A HN -0.078 nan 8.150 nan 0.000 0.405 232 S N 0.246 115.808 115.700 -0.229 0.000 2.596 232 S HA 0.717 5.181 4.470 -0.010 0.000 0.318 232 S C 0.172 174.718 174.600 -0.089 0.000 1.097 232 S CA -0.112 58.021 58.200 -0.112 0.000 1.080 232 S CB 1.537 64.711 63.200 -0.045 0.000 0.991 232 S HN 1.350 nan 8.310 nan 0.000 0.471 233 G N 1.338 110.100 108.800 -0.063 0.000 2.489 233 G HA2 0.873 4.826 3.960 -0.010 0.000 0.327 233 G HA3 0.873 4.826 3.960 -0.010 0.000 0.327 233 G C -0.874 174.035 174.900 0.014 0.000 1.189 233 G CA -0.708 44.377 45.100 -0.025 0.000 0.962 233 G HN 0.979 nan 8.290 nan 0.000 0.486 234 A N 0.282 123.119 122.820 0.029 0.000 2.564 234 A HA 0.839 5.153 4.320 -0.010 0.000 0.291 234 A C -0.575 176.890 177.584 -0.199 0.000 1.102 234 A CA -0.376 51.651 52.037 -0.017 0.000 0.660 234 A CB 1.495 20.538 19.000 0.071 0.000 1.283 234 A HN 1.613 nan 8.150 nan 0.000 0.430 235 M N -0.314 118.983 119.600 -0.505 0.000 2.716 235 M HA 0.854 5.328 4.480 -0.010 0.000 0.278 235 M C -0.127 175.217 176.300 -1.593 0.000 1.281 235 M CA -0.334 54.333 55.300 -1.054 0.000 0.814 235 M CB 1.693 33.936 32.600 -0.595 0.000 1.719 235 M HN 1.281 nan 8.290 nan 0.000 0.457 236 G N 0.372 107.917 108.800 -2.091 0.000 2.568 236 G HA2 0.763 4.717 3.960 -0.010 0.000 0.313 236 G HA3 0.763 4.717 3.960 -0.010 0.000 0.313 236 G C -3.231 171.354 174.900 -0.525 0.000 1.227 236 G CA -1.678 42.663 45.100 -1.265 0.000 0.979 236 G HN 0.453 nan 8.290 nan 0.000 0.486 237 P HA 0.091 nan 4.420 nan 0.000 0.267 237 P C -0.514 176.846 177.300 0.100 0.000 1.201 237 P CA 0.341 63.472 63.100 0.053 0.000 0.775 237 P CB 0.460 32.216 31.700 0.093 0.000 0.854 238 H N 1.544 120.703 119.070 0.148 0.000 2.980 238 H HA 0.165 4.715 4.556 -0.010 0.000 0.367 238 H C 0.530 175.929 175.328 0.118 0.000 1.206 238 H CA -0.616 55.485 56.048 0.089 0.000 1.126 238 H CB 1.103 30.999 29.762 0.223 0.000 1.838 238 H HN 0.326 nan 8.280 nan 0.000 0.552 239 F N 1.494 121.259 119.950 -0.307 0.000 2.293 239 F HA 0.029 4.550 4.527 -0.010 0.000 0.300 239 F C 1.657 177.541 175.800 0.139 0.000 1.086 239 F CA 0.413 58.364 58.000 -0.081 0.000 1.375 239 F CB -0.593 38.303 39.000 -0.172 0.000 1.045 239 F HN 0.269 nan 8.300 nan 0.000 0.516 240 L N 0.408 121.727 121.223 0.160 0.000 2.217 240 L HA -0.101 4.233 4.340 -0.010 0.000 0.211 240 L C 1.887 179.028 176.870 0.451 0.000 1.107 240 L CA 0.767 55.834 54.840 0.379 0.000 0.783 240 L CB -0.806 41.467 42.059 0.357 0.000 0.919 240 L HN 0.033 nan 8.230 nan 0.000 0.442 241 D N 0.683 121.375 120.400 0.487 0.000 2.172 241 D HA -0.249 4.385 4.640 -0.010 0.000 0.196 241 D C 1.962 178.432 176.300 0.283 0.000 0.999 241 D CA 1.746 56.017 54.000 0.451 0.000 0.856 241 D CB 0.000 41.047 40.800 0.411 0.000 0.934 241 D HN 0.582 nan 8.370 nan 0.000 0.453 242 E N 1.315 121.665 120.200 0.250 0.000 2.047 242 E HA -0.148 4.196 4.350 -0.010 0.000 0.191 242 E C 1.576 178.249 176.600 0.123 0.000 0.987 242 E CA 1.147 57.670 56.400 0.205 0.000 0.799 242 E CB -0.468 29.365 29.700 0.222 0.000 0.752 242 E HN 0.159 nan 8.360 nan 0.000 0.449 243 K N -0.421 120.020 120.400 0.068 0.000 2.360 243 K HA -0.108 4.206 4.320 -0.010 0.000 0.201 243 K C 0.642 177.026 176.600 -0.360 0.000 1.046 243 K CA 1.249 57.444 56.287 -0.152 0.000 0.945 243 K CB -0.192 32.166 32.500 -0.236 0.000 0.750 243 K HN 0.322 nan 8.250 nan 0.000 0.464 244 W N 1.292 122.612 121.300 0.034 0.000 2.991 244 W HA 0.186 4.840 4.660 -0.009 0.000 0.391 244 W C -0.609 175.905 176.519 -0.009 0.000 1.054 244 W CA -0.506 56.873 57.345 0.057 0.000 1.856 244 W CB 0.327 29.916 29.460 0.214 0.000 1.132 244 W HN 0.020 nan 8.180 nan 0.000 0.601 245 E N 0.819 121.043 120.200 0.040 0.000 2.297 245 E HA -0.230 4.114 4.350 -0.010 0.000 0.228 245 E C -0.429 175.715 176.600 -0.761 0.000 1.213 245 E CA 0.367 56.641 56.400 -0.210 0.000 0.712 245 E CB -1.582 28.135 29.700 0.029 0.000 1.202 245 E HN 0.307 nan 8.360 nan 0.000 0.376 246 I N 0.222 120.331 120.570 -0.769 0.000 2.406 246 I HA 0.274 4.438 4.170 -0.010 0.000 0.290 246 I C 0.453 176.125 176.117 -0.741 0.000 0.999 246 I CA -0.578 60.311 61.300 -0.685 0.000 1.124 246 I CB 0.817 38.693 38.000 -0.207 0.000 1.289 246 I HN 0.024 nan 8.210 nan 0.000 0.441 247 F N 2.535 122.527 119.950 0.071 0.000 2.791 247 F HA 0.327 4.848 4.527 -0.010 0.000 0.316 247 F C 0.112 175.943 175.800 0.051 0.000 1.134 247 F CA -0.588 57.455 58.000 0.072 0.000 1.222 247 F CB 0.432 39.465 39.000 0.055 0.000 1.034 247 F HN 0.322 nan 8.300 nan 0.000 0.516 248 D N 1.021 121.485 120.400 0.106 0.000 2.419 248 D HA 0.343 4.976 4.640 -0.010 0.000 0.234 248 D C -2.801 173.556 176.300 0.095 0.000 1.014 248 D CA -1.530 52.509 54.000 0.065 0.000 0.919 248 D CB 2.183 42.969 40.800 -0.023 0.000 1.366 248 D HN -0.182 nan 8.370 nan 0.000 0.490 249 P HA 0.200 nan 4.420 nan 0.000 0.275 249 P C -0.543 176.766 177.300 0.016 0.000 1.227 249 P CA -0.370 62.709 63.100 -0.035 0.000 0.781 249 P CB 0.514 32.186 31.700 -0.047 0.000 0.906 250 W N 1.449 122.672 121.300 -0.128 0.000 2.961 250 W HA 0.663 5.317 4.660 -0.011 0.000 0.368 250 W C -1.945 174.548 176.519 -0.043 0.000 1.213 250 W CA -1.185 56.080 57.345 -0.134 0.000 1.173 250 W CB 0.521 29.799 29.460 -0.303 0.000 1.487 250 W HN 0.288 nan 8.180 nan 0.000 0.585 251 V N -1.084 119.087 119.914 0.428 0.000 3.012 251 V HA 1.000 5.114 4.120 -0.010 0.000 0.307 251 V C -0.617 175.789 176.094 0.519 0.000 1.166 251 V CA -0.346 62.131 62.300 0.295 0.000 0.974 251 V CB 1.187 33.046 31.823 0.061 0.000 1.040 251 V HN 1.276 nan 8.190 nan 0.000 0.428 252 G N 1.702 110.756 108.800 0.423 0.000 2.672 252 G HA2 0.786 4.740 3.960 -0.010 0.000 0.292 252 G HA3 0.786 4.740 3.960 -0.010 0.000 0.292 252 G C -2.308 172.686 174.900 0.157 0.000 1.375 252 G CA -0.911 44.371 45.100 0.304 0.000 0.890 252 G HN 1.075 nan 8.290 nan 0.000 0.476 253 L N 0.178 121.463 121.223 0.102 0.000 2.482 253 L HA 0.789 5.123 4.340 -0.010 0.000 0.263 253 L C 0.015 176.884 176.870 -0.002 0.000 0.957 253 L CA -0.619 54.228 54.840 0.012 0.000 0.836 253 L CB 2.021 44.093 42.059 0.022 0.000 1.324 253 L HN 0.886 nan 8.230 nan 0.000 0.406 254 G N 3.311 112.046 108.800 -0.108 0.000 2.671 254 G HA2 0.515 4.469 3.960 -0.010 0.000 0.318 254 G HA3 0.515 4.469 3.960 -0.010 0.000 0.318 254 G C -1.109 173.701 174.900 -0.150 0.000 1.250 254 G CA -0.158 44.910 45.100 -0.054 0.000 1.028 254 G HN 0.290 nan 8.290 nan 0.000 0.501 255 F N 1.153 121.108 119.950 0.007 0.000 2.377 255 F HA 0.517 5.039 4.527 -0.008 0.000 0.328 255 F C 1.279 177.092 175.800 0.022 0.000 1.094 255 F CA -0.300 57.697 58.000 -0.004 0.000 1.093 255 F CB 2.368 41.348 39.000 -0.033 0.000 1.214 255 F HN 0.414 nan 8.300 nan 0.000 0.518 256 G N 3.129 112.048 108.800 0.198 0.000 3.959 256 G HA2 0.280 4.234 3.960 -0.010 0.000 0.298 256 G HA3 0.280 4.234 3.960 -0.010 0.000 0.298 256 G C 1.090 176.053 174.900 0.105 0.000 1.211 256 G CA -0.230 44.955 45.100 0.142 0.000 1.001 256 G HN 0.688 nan 8.290 nan 0.000 0.561 257 L N -0.459 120.823 121.223 0.099 0.000 3.309 257 L HA -0.473 3.861 4.340 -0.010 0.000 0.206 257 L C 2.687 179.553 176.870 -0.006 0.000 4.158 257 L CA 2.607 57.461 54.840 0.024 0.000 0.639 257 L CB -1.198 40.866 42.059 0.008 0.000 3.267 257 L HN 0.339 nan 8.230 nan 0.000 0.432 258 E N -0.495 119.699 120.200 -0.009 0.000 2.119 258 E HA -0.276 4.068 4.350 -0.010 0.000 0.221 258 E C 1.968 178.536 176.600 -0.055 0.000 1.062 258 E CA 2.111 58.483 56.400 -0.047 0.000 0.894 258 E CB -0.263 29.409 29.700 -0.046 0.000 0.785 258 E HN 0.337 nan 8.360 nan 0.000 0.472 259 R N -0.172 120.301 120.500 -0.045 0.000 2.189 259 R HA -0.236 4.098 4.340 -0.010 0.000 0.252 259 R C 2.375 178.663 176.300 -0.020 0.000 1.134 259 R CA 1.680 57.757 56.100 -0.039 0.000 0.954 259 R CB -1.109 29.173 30.300 -0.031 0.000 0.890 259 R HN 0.204 nan 8.270 nan 0.000 0.443 260 L N 0.615 121.835 121.223 -0.005 0.000 2.017 260 L HA -0.122 4.211 4.340 -0.010 0.000 0.208 260 L C 2.574 179.416 176.870 -0.047 0.000 1.073 260 L CA 1.340 56.169 54.840 -0.018 0.000 0.745 260 L CB -0.760 41.278 42.059 -0.035 0.000 0.894 260 L HN 0.137 nan 8.230 nan 0.000 0.432 261 L N -1.410 119.778 121.223 -0.059 0.000 2.129 261 L HA -0.289 4.045 4.340 -0.010 0.000 0.212 261 L C 2.549 179.374 176.870 -0.074 0.000 1.087 261 L CA 1.287 56.085 54.840 -0.070 0.000 0.757 261 L CB -0.458 41.552 42.059 -0.082 0.000 0.896 261 L HN 0.383 nan 8.230 nan 0.000 0.434 262 M N -0.895 118.661 119.600 -0.074 0.000 2.539 262 M HA -0.183 4.291 4.480 -0.010 0.000 0.261 262 M C 1.538 177.812 176.300 -0.043 0.000 1.069 262 M CA 1.469 56.727 55.300 -0.071 0.000 1.081 262 M CB 0.135 32.697 32.600 -0.063 0.000 1.412 262 M HN 0.217 nan 8.290 nan 0.000 0.482 263 I N -1.899 118.649 120.570 -0.036 0.000 3.565 263 I HA -0.013 4.151 4.170 -0.010 0.000 0.287 263 I C 2.137 178.235 176.117 -0.030 0.000 1.193 263 I CA 0.535 61.821 61.300 -0.023 0.000 1.402 263 I CB -0.551 37.442 38.000 -0.011 0.000 1.284 263 I HN 0.104 nan 8.210 nan 0.000 0.454 264 R N 1.031 121.505 120.500 -0.043 0.000 2.152 264 R HA -0.119 4.215 4.340 -0.010 0.000 0.232 264 R C 0.976 177.256 176.300 -0.034 0.000 1.117 264 R CA 1.316 57.389 56.100 -0.044 0.000 0.981 264 R CB 0.179 30.445 30.300 -0.056 0.000 0.870 264 R HN 0.218 nan 8.270 nan 0.000 0.451 265 E N -0.841 119.335 120.200 -0.039 0.000 2.498 265 E HA 0.104 4.448 4.350 -0.010 0.000 0.203 265 E C 0.485 177.062 176.600 -0.037 0.000 1.013 265 E CA 0.559 56.936 56.400 -0.039 0.000 0.927 265 E CB 0.910 30.574 29.700 -0.060 0.000 1.012 265 E HN 0.478 nan 8.360 nan 0.000 0.482 266 G N 2.643 111.426 108.800 -0.029 0.000 2.421 266 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.300 266 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.300 266 G C 0.492 175.380 174.900 -0.020 0.000 0.974 266 G CA 1.350 46.440 45.100 -0.018 0.000 1.062 266 G HN 0.326 nan 8.290 nan 0.000 0.514 267 T N -1.901 112.633 114.554 -0.033 0.000 2.880 267 T HA 0.559 4.902 4.350 -0.010 0.000 0.279 267 T C 1.437 176.138 174.700 0.002 0.000 0.990 267 T CA 0.313 62.395 62.100 -0.030 0.000 0.938 267 T CB 0.955 69.776 68.868 -0.079 0.000 1.206 267 T HN 0.138 nan 8.240 nan 0.000 0.573 268 Q N -0.090 119.740 119.800 0.049 0.000 2.499 268 Q HA 0.140 4.474 4.340 -0.010 0.000 0.213 268 Q C 0.677 176.751 176.000 0.123 0.000 0.929 268 Q CA 0.713 56.564 55.803 0.080 0.000 0.904 268 Q CB -0.268 28.511 28.738 0.067 0.000 1.052 268 Q HN 0.846 nan 8.270 nan 0.000 0.589 269 H N -1.052 117.983 119.070 -0.059 0.000 2.559 269 H HA 0.368 4.918 4.556 -0.010 0.000 0.343 269 H C 0.877 176.151 175.328 -0.091 0.000 1.209 269 H CA -0.821 55.193 56.048 -0.057 0.000 1.287 269 H CB 1.408 31.141 29.762 -0.048 0.000 1.650 269 H HN -0.135 nan 8.280 nan 0.000 0.567 270 V N 0.757 120.569 119.914 -0.170 0.000 2.992 270 V HA -0.136 3.977 4.120 -0.010 0.000 0.250 270 V C 1.967 177.842 176.094 -0.365 0.000 1.090 270 V CA 1.107 63.268 62.300 -0.231 0.000 1.101 270 V CB -0.421 31.341 31.823 -0.102 0.000 0.743 270 V HN 0.756 nan 8.190 nan 0.000 0.468 271 Q N 0.596 120.163 119.800 -0.389 0.000 2.541 271 Q HA -0.101 4.232 4.340 -0.010 0.000 0.215 271 Q C 2.061 177.592 176.000 -0.782 0.000 0.977 271 Q CA 1.395 56.988 55.803 -0.350 0.000 0.934 271 Q CB -0.964 27.745 28.738 -0.048 0.000 0.988 271 Q HN 0.804 nan 8.270 nan 0.000 0.521 272 S N 0.682 115.709 115.700 -1.121 0.000 2.368 272 S HA -0.068 4.396 4.470 -0.010 0.000 0.225 272 S C 1.566 175.754 174.600 -0.686 0.000 1.030 272 S CA 0.918 58.340 58.200 -1.296 0.000 0.999 272 S CB -0.169 62.520 63.200 -0.852 0.000 0.844 272 S HN 0.375 nan 8.310 nan 0.000 0.459 273 M N 1.200 120.548 119.600 -0.420 0.000 2.876 273 M HA 0.545 5.019 4.480 -0.010 0.000 0.367 273 M C 0.183 176.394 176.300 -0.148 0.000 1.242 273 M CA -0.211 54.958 55.300 -0.218 0.000 0.889 273 M CB 1.056 33.556 32.600 -0.167 0.000 1.353 273 M HN 0.390 nan 8.290 nan 0.000 0.511 274 A N 0.407 123.137 122.820 -0.149 0.000 2.420 274 A HA 0.673 4.987 4.320 -0.010 0.000 0.291 274 A C -0.011 177.552 177.584 -0.036 0.000 1.228 274 A CA -0.704 51.285 52.037 -0.080 0.000 0.933 274 A CB 0.707 19.663 19.000 -0.072 0.000 1.428 274 A HN 0.464 nan 8.150 nan 0.000 0.493 275 R N 0.489 120.975 120.500 -0.024 0.000 2.446 275 R HA 0.325 4.658 4.340 -0.010 0.000 0.325 275 R C -0.573 175.744 176.300 0.028 0.000 0.997 275 R CA 0.439 56.536 56.100 -0.006 0.000 1.010 275 R CB 0.089 30.375 30.300 -0.023 0.000 0.946 275 R HN 0.525 nan 8.270 nan 0.000 0.422 276 S N 2.219 117.950 115.700 0.052 0.000 2.579 276 S HA 0.408 4.871 4.470 -0.010 0.000 0.272 276 S C -0.338 174.310 174.600 0.079 0.000 1.141 276 S CA -0.714 57.544 58.200 0.098 0.000 0.843 276 S CB 1.078 64.399 63.200 0.202 0.000 1.122 276 S HN 0.470 nan 8.310 nan 0.000 0.468 277 L N 2.036 123.301 121.223 0.069 0.000 2.959 277 L HA 0.506 4.840 4.340 -0.010 0.000 0.259 277 L C 1.251 178.127 176.870 0.009 0.000 1.185 277 L CA 0.166 55.029 54.840 0.038 0.000 0.998 277 L CB 0.517 42.591 42.059 0.025 0.000 1.337 277 L HN 0.423 nan 8.230 nan 0.000 0.555 278 S N -1.574 114.135 115.700 0.015 0.000 2.505 278 S HA 0.340 4.803 4.470 -0.010 0.000 0.216 278 S C -0.115 174.269 174.600 -0.360 0.000 1.018 278 S CA 0.077 58.187 58.200 -0.151 0.000 0.911 278 S CB 0.312 63.418 63.200 -0.157 0.000 0.818 278 S HN 0.226 nan 8.310 nan 0.000 0.497 279 Y N 0.140 120.441 120.300 0.002 0.000 2.598 279 Y HA 0.708 5.251 4.550 -0.011 0.000 0.340 279 Y C -0.602 175.292 175.900 -0.010 0.000 1.038 279 Y CA -1.374 56.720 58.100 -0.009 0.000 1.100 279 Y CB 1.229 39.675 38.460 -0.023 0.000 1.281 279 Y HN -0.071 nan 8.280 nan 0.000 0.488 280 L N 2.527 123.846 121.223 0.160 0.000 2.514 280 L HA 0.460 4.793 4.340 -0.010 0.000 0.257 280 L C -1.181 175.742 176.870 0.089 0.000 1.101 280 L CA -0.102 54.795 54.840 0.095 0.000 0.911 280 L CB 0.736 42.830 42.059 0.057 0.000 1.162 280 L HN 0.793 nan 8.230 nan 0.000 0.477 281 D N 3.638 124.080 120.400 0.070 0.000 2.838 281 D HA -0.046 4.588 4.640 -0.010 0.000 0.237 281 D C 0.965 177.256 176.300 -0.016 0.000 1.059 281 D CA 1.376 55.403 54.000 0.044 0.000 0.763 281 D CB -0.946 39.918 40.800 0.106 0.000 1.070 281 D HN 1.377 nan 8.370 nan 0.000 0.437 282 G N -0.403 108.365 108.800 -0.053 0.000 2.258 282 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.274 282 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.274 282 G C 0.301 175.226 174.900 0.042 0.000 1.021 282 G CA 0.367 45.392 45.100 -0.125 0.000 0.798 282 G HN 1.060 nan 8.290 nan 0.000 0.507 283 V N 0.524 120.557 119.914 0.198 0.000 2.325 283 V HA 0.445 4.559 4.120 -0.010 0.000 0.280 283 V C 0.802 176.970 176.094 0.123 0.000 1.016 283 V CA -1.130 61.258 62.300 0.145 0.000 0.818 283 V CB 1.264 33.113 31.823 0.043 0.000 1.019 283 V HN 0.531 nan 8.190 nan 0.000 0.434 284 R N 3.337 123.859 120.500 0.035 0.000 2.587 284 R HA 0.032 4.366 4.340 -0.010 0.000 0.268 284 R C 0.581 176.763 176.300 -0.197 0.000 0.978 284 R CA 0.806 56.682 56.100 -0.373 0.000 1.097 284 R CB 0.126 30.260 30.300 -0.277 0.000 0.917 284 R HN 0.694 nan 8.270 nan 0.000 0.414 285 L N 2.841 123.926 121.223 -0.229 0.000 2.616 285 L HA 0.095 4.429 4.340 -0.010 0.000 0.229 285 L C 1.045 177.863 176.870 -0.087 0.000 1.110 285 L CA 0.345 55.115 54.840 -0.116 0.000 0.884 285 L CB -0.180 41.820 42.059 -0.097 0.000 1.115 285 L HN 0.762 nan 8.230 nan 0.000 0.481 286 N N 1.275 119.915 118.700 -0.100 0.000 2.467 286 N HA -0.051 4.682 4.740 -0.010 0.000 0.184 286 N C 0.844 176.328 175.510 -0.043 0.000 1.106 286 N CA -0.105 52.907 53.050 -0.063 0.000 0.892 286 N CB -0.502 37.947 38.487 -0.062 0.000 0.969 286 N HN 0.409 nan 8.380 nan 0.000 0.454 287 I N -1.382 119.159 120.570 -0.048 0.000 3.427 287 I HA 0.104 4.268 4.170 -0.010 0.000 0.272 287 I C 0.274 176.382 176.117 -0.016 0.000 1.285 287 I CA -0.576 60.706 61.300 -0.031 0.000 1.300 287 I CB 0.206 38.184 38.000 -0.037 0.000 1.378 287 I HN 0.218 nan 8.210 nan 0.000 0.634 288 N N 0.000 118.697 118.700 -0.004 0.000 1.763 288 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 288 N CA 0.000 53.053 53.050 0.005 0.000 0.885 288 N CB 0.000 38.494 38.487 0.011 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667