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 3krs_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRKYFVGGNF KCNGTKESLK TLIDSFKQVE SSNSEVYVFP TSLHISLVKE DATA SEQUENCE FFGNDHPGVF KIGSQNISCT GNGAFTGEVS CEMLKDMDVD CSLVGHSERR DATA SEQUENCE QYYSETDQIV NNKVKKGLEN GLKIVLCIGE SLSERETGKT NDVIQKQLTE DATA SEQUENCE ALKDVSDLSN LVIAYEPIWA IGTGVVATPG QAQEAHAFIR EYVTRMYNPQ DATA SEQUENCE VSSNLRIIYG GSVTPDNCNE LIKCADIDGF LVGGASLKPT FAKIIESAQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.565 174.600 -0.059 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 3 R N 1.074 121.550 120.500 -0.040 0.000 2.491 3 R HA 0.299 4.639 4.340 -0.000 0.000 0.283 3 R C 0.111 176.387 176.300 -0.040 0.000 1.072 3 R CA -0.424 55.676 56.100 -0.000 0.000 1.048 3 R CB 0.515 30.857 30.300 0.070 0.000 0.983 3 R HN 0.665 nan 8.270 nan 0.000 0.450 4 K N 3.122 123.530 120.400 0.013 0.000 2.339 4 K HA 0.036 4.356 4.320 -0.000 0.000 0.286 4 K C -0.595 176.114 176.600 0.181 0.000 1.050 4 K CA -0.245 56.056 56.287 0.023 0.000 0.956 4 K CB 0.441 32.972 32.500 0.052 0.000 0.990 4 K HN 0.282 nan 8.250 nan 0.000 0.475 5 Y N 2.878 123.202 120.300 0.040 0.000 2.426 5 Y HA 0.124 4.674 4.550 0.000 0.000 0.344 5 Y C -0.075 175.903 175.900 0.131 0.000 1.256 5 Y CA -0.438 57.696 58.100 0.056 0.000 1.451 5 Y CB 0.295 38.752 38.460 -0.004 0.000 1.342 5 Y HN 0.467 nan 8.280 nan 0.000 0.600 6 F N 1.205 121.232 119.950 0.128 0.000 2.562 6 F HA 0.591 5.118 4.527 -0.000 0.000 0.319 6 F C -1.581 174.277 175.800 0.098 0.000 1.154 6 F CA -0.827 57.241 58.000 0.113 0.000 0.931 6 F CB 1.007 40.073 39.000 0.110 0.000 1.198 6 F HN 0.071 nan 8.300 nan 0.000 0.444 7 V N 5.660 125.526 119.914 -0.081 0.000 2.376 7 V HA 0.679 4.799 4.120 -0.000 0.000 0.287 7 V C 0.163 176.318 176.094 0.101 0.000 1.015 7 V CA -0.555 61.809 62.300 0.107 0.000 0.834 7 V CB 1.248 33.075 31.823 0.006 0.000 1.001 7 V HN 0.924 nan 8.190 nan 0.000 0.428 8 G N 2.585 111.660 108.800 0.457 0.000 2.416 8 G HA2 0.627 4.587 3.960 -0.000 0.000 0.329 8 G HA3 0.627 4.587 3.960 -0.000 0.000 0.329 8 G C -0.138 175.137 174.900 0.624 0.000 1.173 8 G CA -0.606 44.880 45.100 0.643 0.000 0.929 8 G HN 0.958 nan 8.290 nan 0.000 0.475 9 G N 0.720 109.813 108.800 0.490 0.000 2.788 9 G HA2 0.350 4.309 3.960 -0.000 0.000 0.327 9 G HA3 0.350 4.309 3.960 -0.000 0.000 0.327 9 G C -0.481 174.575 174.900 0.261 0.000 1.249 9 G CA -0.618 44.541 45.100 0.098 0.000 1.063 9 G HN 0.525 nan 8.290 nan 0.000 0.497 10 N N 2.591 121.446 118.700 0.259 0.000 2.402 10 N HA 0.147 4.887 4.740 -0.000 0.000 0.252 10 N C 0.801 176.482 175.510 0.285 0.000 1.118 10 N CA -0.980 52.185 53.050 0.191 0.000 0.945 10 N CB 0.258 38.760 38.487 0.026 0.000 1.147 10 N HN 0.212 nan 8.380 nan 0.000 0.495 11 F N 3.266 123.288 119.950 0.121 0.000 2.502 11 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 11 F C 1.469 177.301 175.800 0.053 0.000 1.111 11 F CA 0.175 58.224 58.000 0.082 0.000 1.445 11 F CB -0.775 38.296 39.000 0.118 0.000 1.081 11 F HN 0.472 nan 8.300 nan 0.000 0.558 12 K N -1.239 119.280 120.400 0.200 0.000 2.009 12 K HA -0.354 3.966 4.320 -0.000 0.000 0.262 12 K C 0.326 177.002 176.600 0.127 0.000 1.647 12 K CA 1.218 57.557 56.287 0.086 0.000 0.655 12 K CB -1.511 31.010 32.500 0.035 0.000 0.797 12 K HN 0.230 nan 8.250 nan 0.000 0.855 13 C N 3.600 122.957 119.300 0.094 0.000 2.484 13 C HA 0.293 4.753 4.460 -0.000 0.000 0.494 13 C C -0.747 174.301 174.990 0.097 0.000 1.052 13 C CA -0.303 58.770 59.018 0.092 0.000 1.307 13 C CB -2.237 25.543 27.740 0.066 0.000 1.464 13 C HN 0.366 nan 8.230 nan 0.000 0.564 14 N N 1.546 120.326 118.700 0.134 0.000 2.396 14 N HA 0.699 5.439 4.740 -0.000 0.000 0.275 14 N C -0.641 174.939 175.510 0.117 0.000 1.218 14 N CA 0.094 53.199 53.050 0.091 0.000 0.812 14 N CB 2.166 40.672 38.487 0.031 0.000 1.592 14 N HN 0.757 nan 8.380 nan 0.000 0.480 15 G N 0.112 108.937 108.800 0.042 0.000 2.535 15 G HA2 0.142 4.101 3.960 -0.000 0.000 0.662 15 G HA3 0.142 4.101 3.960 -0.000 0.000 0.662 15 G C -0.824 174.051 174.900 -0.041 0.000 1.417 15 G CA -0.577 44.485 45.100 -0.063 0.000 0.866 15 G HN 0.717 nan 8.290 nan 0.000 0.647 16 T N -1.137 113.336 114.554 -0.135 0.000 2.907 16 T HA 0.671 5.020 4.350 -0.000 0.000 0.290 16 T C 1.316 175.933 174.700 -0.138 0.000 1.066 16 T CA -0.271 61.778 62.100 -0.086 0.000 1.012 16 T CB 2.163 71.008 68.868 -0.038 0.000 1.184 16 T HN 0.582 nan 8.240 nan 0.000 0.522 17 K N 0.407 120.789 120.400 -0.030 0.000 2.032 17 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 17 K C 2.790 179.398 176.600 0.013 0.000 1.048 17 K CA 2.010 58.341 56.287 0.073 0.000 0.927 17 K CB -0.659 31.914 32.500 0.121 0.000 0.712 17 K HN 0.854 nan 8.250 nan 0.000 0.441 18 E N 1.350 121.516 120.200 -0.057 0.000 2.047 18 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 18 E C 1.917 178.402 176.600 -0.192 0.000 0.987 18 E CA 1.782 58.106 56.400 -0.126 0.000 0.799 18 E CB -0.845 28.799 29.700 -0.093 0.000 0.752 18 E HN 0.493 nan 8.360 nan 0.000 0.449 19 S N 0.290 115.888 115.700 -0.171 0.000 2.383 19 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 19 S C 2.258 176.691 174.600 -0.278 0.000 1.026 19 S CA 1.276 59.350 58.200 -0.211 0.000 0.981 19 S CB -0.363 62.727 63.200 -0.184 0.000 0.818 19 S HN 0.463 nan 8.310 nan 0.000 0.472 20 L N 1.316 122.393 121.223 -0.243 0.000 2.093 20 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 20 L C 2.885 179.523 176.870 -0.386 0.000 1.085 20 L CA 1.485 56.194 54.840 -0.219 0.000 0.755 20 L CB -0.486 41.564 42.059 -0.016 0.000 0.904 20 L HN 0.386 nan 8.230 nan 0.000 0.435 21 K N -0.023 119.975 120.400 -0.671 0.000 2.032 21 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 21 K C 1.990 178.179 176.600 -0.685 0.000 1.048 21 K CA 2.025 57.591 56.287 -1.202 0.000 0.927 21 K CB -0.079 31.764 32.500 -1.095 0.000 0.712 21 K HN 0.189 nan 8.250 nan 0.000 0.441 22 T N 1.811 116.078 114.554 -0.477 0.000 2.746 22 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 22 T C 1.699 176.146 174.700 -0.422 0.000 1.039 22 T CA 1.265 63.140 62.100 -0.375 0.000 1.142 22 T CB -0.192 68.506 68.868 -0.283 0.000 0.866 22 T HN 0.171 nan 8.240 nan 0.000 0.444 23 L N 1.059 121.988 121.223 -0.490 0.000 2.027 23 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 23 L C 1.995 178.326 176.870 -0.898 0.000 1.074 23 L CA 1.532 55.965 54.840 -0.679 0.000 0.745 23 L CB -0.602 41.042 42.059 -0.692 0.000 0.898 23 L HN 0.141 nan 8.230 nan 0.000 0.433 24 I N -0.313 119.829 120.570 -0.714 0.000 2.394 24 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 24 I C 2.102 177.849 176.117 -0.618 0.000 1.136 24 I CA 1.013 61.860 61.300 -0.755 0.000 1.425 24 I CB -1.529 36.062 38.000 -0.682 0.000 1.079 24 I HN 0.287 nan 8.210 nan 0.000 0.425 25 D N 0.768 120.878 120.400 -0.483 0.000 2.149 25 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 25 D C 2.429 178.592 176.300 -0.228 0.000 0.990 25 D CA 1.785 55.594 54.000 -0.318 0.000 0.839 25 D CB -0.024 40.609 40.800 -0.278 0.000 0.948 25 D HN 0.395 nan 8.370 nan 0.000 0.460 26 S N -0.060 115.480 115.700 -0.266 0.000 2.355 26 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 26 S C 2.036 176.666 174.600 0.050 0.000 1.031 26 S CA 0.586 58.715 58.200 -0.119 0.000 0.993 26 S CB -0.700 62.417 63.200 -0.138 0.000 0.859 26 S HN 0.053 nan 8.310 nan 0.000 0.453 27 F N 2.435 122.269 119.950 -0.192 0.000 2.202 27 F HA 0.133 4.660 4.527 -0.000 0.000 0.301 27 F C 2.291 177.987 175.800 -0.173 0.000 1.082 27 F CA 0.537 58.365 58.000 -0.286 0.000 1.313 27 F CB -0.865 37.662 39.000 -0.789 0.000 1.024 27 F HN 0.296 nan 8.300 nan 0.000 0.495 28 K N -0.256 120.154 120.400 0.017 0.000 2.362 28 K HA -0.131 4.189 4.320 -0.000 0.000 0.200 28 K C 1.763 178.455 176.600 0.155 0.000 1.046 28 K CA 0.568 56.927 56.287 0.120 0.000 0.952 28 K CB -0.108 32.408 32.500 0.026 0.000 0.753 28 K HN 0.235 nan 8.250 nan 0.000 0.466 29 Q N 0.259 120.135 119.800 0.128 0.000 2.432 29 Q HA 0.014 4.353 4.340 -0.000 0.000 0.205 29 Q C 0.218 176.312 176.000 0.157 0.000 0.945 29 Q CA 0.424 56.299 55.803 0.120 0.000 0.924 29 Q CB 0.182 28.971 28.738 0.086 0.000 1.016 29 Q HN 0.069 nan 8.270 nan 0.000 0.503 30 V N 2.532 122.586 119.914 0.233 0.000 2.446 30 V HA -0.034 4.086 4.120 -0.000 0.000 0.276 30 V C 1.357 177.566 176.094 0.193 0.000 1.030 30 V CA 0.371 62.812 62.300 0.234 0.000 1.033 30 V CB 0.638 32.676 31.823 0.358 0.000 0.993 30 V HN 0.242 nan 8.190 nan 0.000 0.477 31 E N 2.639 122.912 120.200 0.121 0.000 2.122 31 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 31 E C 0.696 177.337 176.600 0.069 0.000 0.977 31 E CA 0.984 57.439 56.400 0.092 0.000 0.820 31 E CB 0.417 30.155 29.700 0.063 0.000 0.770 31 E HN 0.841 nan 8.360 nan 0.000 0.462 32 S N -1.112 114.618 115.700 0.048 0.000 2.587 32 S HA 0.528 4.998 4.470 -0.000 0.000 0.269 32 S C -0.954 173.638 174.600 -0.014 0.000 1.154 32 S CA -0.922 57.287 58.200 0.016 0.000 0.824 32 S CB 2.185 65.389 63.200 0.008 0.000 1.118 32 S HN -0.042 nan 8.310 nan 0.000 0.462 33 S N -0.285 115.391 115.700 -0.040 0.000 2.562 33 S HA 0.442 4.911 4.470 -0.000 0.000 0.274 33 S C -0.434 174.131 174.600 -0.058 0.000 1.160 33 S CA -0.765 57.395 58.200 -0.066 0.000 0.933 33 S CB 0.856 63.977 63.200 -0.132 0.000 1.100 33 S HN 0.795 nan 8.310 nan 0.000 0.468 34 N N 1.618 120.292 118.700 -0.044 0.000 2.515 34 N HA 0.052 4.791 4.740 -0.000 0.000 0.185 34 N C 0.336 175.825 175.510 -0.035 0.000 1.109 34 N CA 0.112 53.137 53.050 -0.041 0.000 0.903 34 N CB 0.316 38.778 38.487 -0.041 0.000 0.969 34 N HN 0.384 nan 8.380 nan 0.000 0.450 35 S N 0.362 116.039 115.700 -0.037 0.000 2.638 35 S HA 0.199 4.669 4.470 -0.000 0.000 0.298 35 S C -0.503 174.045 174.600 -0.087 0.000 1.111 35 S CA -0.803 57.390 58.200 -0.011 0.000 1.027 35 S CB 1.036 64.249 63.200 0.020 0.000 1.064 35 S HN 0.032 nan 8.310 nan 0.000 0.525 36 E N 1.097 121.257 120.200 -0.068 0.000 2.373 36 E HA 0.312 4.662 4.350 -0.000 0.000 0.267 36 E C -1.073 175.297 176.600 -0.382 0.000 1.032 36 E CA -0.176 56.114 56.400 -0.183 0.000 0.889 36 E CB 0.973 30.638 29.700 -0.058 0.000 0.984 36 E HN 0.322 nan 8.360 nan 0.000 0.425 37 V N 4.122 123.742 119.914 -0.490 0.000 2.482 37 V HA 0.278 4.398 4.120 -0.000 0.000 0.295 37 V C -1.287 174.437 176.094 -0.617 0.000 1.026 37 V CA -0.757 61.196 62.300 -0.578 0.000 0.856 37 V CB 0.579 31.921 31.823 -0.802 0.000 1.001 37 V HN 0.560 nan 8.190 nan 0.000 0.424 38 Y N 3.088 123.113 120.300 -0.459 0.000 2.446 38 Y HA 0.737 5.287 4.550 -0.000 0.000 0.345 38 Y C 0.083 175.807 175.900 -0.294 0.000 0.984 38 Y CA -0.949 56.891 58.100 -0.433 0.000 1.058 38 Y CB 2.435 40.545 38.460 -0.582 0.000 1.220 38 Y HN 0.540 nan 8.280 nan 0.000 0.455 39 V N -0.238 119.559 119.914 -0.196 0.000 2.715 39 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 39 V C -1.182 174.545 176.094 -0.611 0.000 1.054 39 V CA -1.073 61.058 62.300 -0.283 0.000 0.928 39 V CB 1.762 33.543 31.823 -0.070 0.000 1.007 39 V HN 0.598 nan 8.190 nan 0.000 0.437 40 F N 3.900 123.595 119.950 -0.425 0.000 2.451 40 F HA 0.597 5.124 4.527 -0.000 0.000 0.367 40 F C -2.399 173.170 175.800 -0.385 0.000 1.100 40 F CA -2.132 55.717 58.000 -0.252 0.000 1.171 40 F CB 1.410 40.353 39.000 -0.095 0.000 1.405 40 F HN 0.388 nan 8.300 nan 0.000 0.482 41 P HA 0.165 nan 4.420 nan 0.000 0.275 41 P C 0.190 177.600 177.300 0.183 0.000 1.266 41 P CA -0.421 62.736 63.100 0.095 0.000 0.793 41 P CB 0.485 32.313 31.700 0.213 0.000 1.074 42 T N -2.992 111.714 114.554 0.252 0.000 2.856 42 T HA 0.056 4.406 4.350 -0.000 0.000 0.306 42 T C 1.464 176.192 174.700 0.047 0.000 1.062 42 T CA 0.342 62.506 62.100 0.106 0.000 1.083 42 T CB -0.245 68.629 68.868 0.011 0.000 0.984 42 T HN 0.435 nan 8.240 nan 0.000 0.542 43 S N 1.751 117.453 115.700 0.003 0.000 2.383 43 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 43 S C 1.935 176.510 174.600 -0.041 0.000 1.030 43 S CA 1.093 59.290 58.200 -0.005 0.000 1.002 43 S CB -0.893 62.299 63.200 -0.014 0.000 0.829 43 S HN 0.633 nan 8.310 nan 0.000 0.467 44 L N 1.489 122.631 121.223 -0.135 0.000 2.191 44 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 44 L C 1.871 178.659 176.870 -0.136 0.000 1.103 44 L CA 1.798 56.517 54.840 -0.202 0.000 0.769 44 L CB -0.531 41.307 42.059 -0.368 0.000 0.908 44 L HN 0.468 nan 8.230 nan 0.000 0.438 45 H N -2.514 116.579 119.070 0.038 0.000 2.586 45 H HA 0.196 4.752 4.556 -0.000 0.000 0.273 45 H C 2.080 177.421 175.328 0.022 0.000 0.997 45 H CA -0.011 56.060 56.048 0.037 0.000 1.177 45 H CB 0.466 30.291 29.762 0.105 0.000 1.471 45 H HN 0.255 nan 8.280 nan 0.000 0.538 46 I N 0.090 120.734 120.570 0.122 0.000 2.127 46 I HA -0.316 3.853 4.170 -0.000 0.000 0.241 46 I C 2.550 178.689 176.117 0.038 0.000 1.075 46 I CA 1.281 62.629 61.300 0.079 0.000 1.334 46 I CB -0.160 37.873 38.000 0.056 0.000 1.040 46 I HN 0.223 nan 8.210 nan 0.000 0.405 47 S N 0.617 116.322 115.700 0.010 0.000 2.368 47 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 47 S C 1.978 176.517 174.600 -0.101 0.000 1.030 47 S CA 1.260 59.444 58.200 -0.026 0.000 0.999 47 S CB -0.293 62.892 63.200 -0.024 0.000 0.844 47 S HN 0.271 nan 8.310 nan 0.000 0.459 48 L N 1.622 122.750 121.223 -0.159 0.000 2.046 48 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 48 L C 2.352 178.823 176.870 -0.664 0.000 1.077 48 L CA 1.606 56.168 54.840 -0.463 0.000 0.747 48 L CB -1.000 40.813 42.059 -0.409 0.000 0.896 48 L HN 0.216 nan 8.230 nan 0.000 0.432 49 V N -0.480 119.293 119.914 -0.235 0.000 2.427 49 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 49 V C 2.545 178.723 176.094 0.140 0.000 1.051 49 V CA 1.709 64.017 62.300 0.012 0.000 1.048 49 V CB -0.577 31.377 31.823 0.219 0.000 0.666 49 V HN 0.450 nan 8.190 nan 0.000 0.456 50 K N -0.142 120.312 120.400 0.090 0.000 2.063 50 K HA -0.254 4.065 4.320 -0.000 0.000 0.208 50 K C 2.203 178.865 176.600 0.103 0.000 1.048 50 K CA 1.774 58.136 56.287 0.125 0.000 0.928 50 K CB -0.167 32.366 32.500 0.056 0.000 0.713 50 K HN 0.368 nan 8.250 nan 0.000 0.442 51 E N 0.614 120.796 120.200 -0.030 0.000 2.077 51 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 51 E C 1.656 178.308 176.600 0.088 0.000 0.989 51 E CA 1.305 57.691 56.400 -0.023 0.000 0.800 51 E CB -0.126 29.495 29.700 -0.133 0.000 0.746 51 E HN 0.127 nan 8.360 nan 0.000 0.452 52 F N -0.344 119.605 119.950 -0.001 0.000 2.134 52 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 52 F C 2.032 177.749 175.800 -0.138 0.000 1.097 52 F CA 0.756 58.694 58.000 -0.103 0.000 1.264 52 F CB -1.126 37.753 39.000 -0.202 0.000 1.001 52 F HN 0.066 nan 8.300 nan 0.000 0.479 53 F N -0.021 119.985 119.950 0.093 0.000 2.134 53 F HA 0.111 4.637 4.527 -0.000 0.000 0.299 53 F C 2.145 177.987 175.800 0.070 0.000 1.097 53 F CA 1.205 59.158 58.000 -0.079 0.000 1.264 53 F CB -1.084 37.733 39.000 -0.305 0.000 1.001 53 F HN 0.152 nan 8.300 nan 0.000 0.479 54 G N 0.269 109.244 108.800 0.292 0.000 2.582 54 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.288 54 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.288 54 G C 0.654 175.751 174.900 0.329 0.000 1.247 54 G CA 0.482 45.728 45.100 0.243 0.000 0.972 54 G HN 0.306 nan 8.290 nan 0.000 0.557 55 N N 1.740 120.577 118.700 0.228 0.000 2.184 55 N HA 0.112 4.852 4.740 -0.000 0.000 0.206 55 N C 0.496 176.063 175.510 0.095 0.000 1.151 55 N CA 0.909 54.043 53.050 0.141 0.000 0.878 55 N CB 0.432 38.956 38.487 0.060 0.000 1.014 55 N HN 0.748 nan 8.380 nan 0.000 0.512 56 D N 0.610 121.119 120.400 0.182 0.000 3.057 56 D HA 0.013 4.652 4.640 -0.000 0.000 0.246 56 D C -0.132 176.297 176.300 0.215 0.000 1.238 56 D CA -0.222 53.856 54.000 0.131 0.000 0.949 56 D CB -0.769 40.090 40.800 0.099 0.000 1.086 56 D HN 0.444 nan 8.370 nan 0.000 0.487 57 H N -3.236 115.899 119.070 0.109 0.000 3.008 57 H HA 0.530 5.086 4.556 0.000 0.000 0.354 57 H C -2.431 172.960 175.328 0.104 0.000 1.252 57 H CA -1.550 54.581 56.048 0.140 0.000 1.117 57 H CB 0.502 30.416 29.762 0.253 0.000 1.857 57 H HN -0.298 nan 8.280 nan 0.000 0.547 58 P HA 0.131 nan 4.420 nan 0.000 0.234 58 P C 0.641 177.953 177.300 0.020 0.000 1.167 58 P CA 1.400 64.543 63.100 0.071 0.000 0.763 58 P CB 0.162 31.944 31.700 0.137 0.000 0.835 59 G N -0.877 107.952 108.800 0.049 0.000 2.160 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 59 G C 0.870 175.797 174.900 0.045 0.000 1.022 59 G CA 0.169 45.281 45.100 0.021 0.000 0.741 59 G HN 0.271 nan 8.290 nan 0.000 0.508 60 V N -0.850 119.144 119.914 0.134 0.000 2.379 60 V HA 0.254 4.374 4.120 -0.000 0.000 0.243 60 V C 1.447 177.442 176.094 -0.166 0.000 1.035 60 V CA 1.323 63.622 62.300 -0.002 0.000 1.035 60 V CB -0.287 31.576 31.823 0.067 0.000 0.673 60 V HN 0.341 nan 8.190 nan 0.000 0.457 61 F N 0.681 120.508 119.950 -0.206 0.000 2.410 61 F HA 0.428 4.955 4.527 -0.001 0.000 0.348 61 F C 0.554 176.011 175.800 -0.571 0.000 1.106 61 F CA -0.064 57.694 58.000 -0.403 0.000 1.163 61 F CB 0.720 39.439 39.000 -0.470 0.000 1.129 61 F HN -0.081 nan 8.300 nan 0.000 0.516 62 K N 3.358 123.428 120.400 -0.550 0.000 2.295 62 K HA 0.639 4.958 4.320 -0.000 0.000 0.239 62 K C -1.193 175.127 176.600 -0.467 0.000 0.991 62 K CA -1.023 54.886 56.287 -0.630 0.000 0.845 62 K CB 2.027 33.915 32.500 -1.021 0.000 1.197 62 K HN 0.289 nan 8.250 nan 0.000 0.441 63 I N 1.253 121.676 120.570 -0.244 0.000 2.404 63 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 63 I C 0.470 176.582 176.117 -0.009 0.000 0.992 63 I CA -0.450 60.776 61.300 -0.122 0.000 1.149 63 I CB 0.871 38.836 38.000 -0.059 0.000 1.315 63 I HN 0.736 nan 8.210 nan 0.000 0.446 64 G N 3.414 112.089 108.800 -0.209 0.000 2.630 64 G HA2 0.671 4.631 3.960 -0.000 0.000 0.296 64 G HA3 0.671 4.631 3.960 -0.000 0.000 0.296 64 G C -0.854 174.131 174.900 0.141 0.000 1.285 64 G CA -0.476 44.554 45.100 -0.117 0.000 0.958 64 G HN 0.640 nan 8.290 nan 0.000 0.479 65 S N -0.810 115.066 115.700 0.294 0.000 2.651 65 S HA 0.331 4.801 4.470 -0.000 0.000 0.291 65 S C 0.563 175.337 174.600 0.290 0.000 1.141 65 S CA -0.689 57.657 58.200 0.243 0.000 1.027 65 S CB 2.222 65.497 63.200 0.125 0.000 1.043 65 S HN 0.608 nan 8.310 nan 0.000 0.530 66 Q N 0.470 120.363 119.800 0.154 0.000 2.451 66 Q HA 0.208 4.548 4.340 -0.000 0.000 0.206 66 Q C -0.143 175.856 176.000 -0.001 0.000 0.947 66 Q CA 0.373 56.196 55.803 0.034 0.000 0.937 66 Q CB 0.054 28.802 28.738 0.016 0.000 1.025 66 Q HN 0.719 nan 8.270 nan 0.000 0.511 67 N N -0.347 118.368 118.700 0.025 0.000 3.265 67 N HA 0.304 5.044 4.740 -0.000 0.000 0.235 67 N C -1.965 173.553 175.510 0.014 0.000 1.343 67 N CA -0.641 52.416 53.050 0.011 0.000 0.904 67 N CB 1.249 39.739 38.487 0.005 0.000 1.492 67 N HN 0.063 nan 8.380 nan 0.000 0.504 68 I N -1.233 119.338 120.570 0.001 0.000 2.828 68 I HA 0.653 4.823 4.170 -0.000 0.000 0.302 68 I C 0.140 176.240 176.117 -0.030 0.000 1.101 68 I CA -1.047 60.248 61.300 -0.008 0.000 1.031 68 I CB 2.089 40.085 38.000 -0.008 0.000 1.231 68 I HN 0.550 nan 8.210 nan 0.000 0.427 69 S N 2.048 117.720 115.700 -0.047 0.000 2.579 69 S HA 0.109 4.579 4.470 -0.000 0.000 0.275 69 S C 0.878 175.409 174.600 -0.115 0.000 1.345 69 S CA -0.577 57.568 58.200 -0.092 0.000 1.031 69 S CB 1.154 64.277 63.200 -0.128 0.000 0.892 69 S HN 0.830 nan 8.310 nan 0.000 0.529 70 C N 1.918 121.131 119.300 -0.145 0.000 2.432 70 C HA 0.096 4.556 4.460 -0.000 0.000 0.282 70 C C 1.755 176.623 174.990 -0.203 0.000 1.388 70 C CA 0.862 59.794 59.018 -0.144 0.000 1.777 70 C CB -1.875 25.788 27.740 -0.128 0.000 1.882 70 C HN 1.024 nan 8.230 nan 0.000 0.520 71 T N -2.426 111.920 114.554 -0.347 0.000 2.926 71 T HA 0.643 4.993 4.350 -0.000 0.000 0.289 71 T C 0.378 174.909 174.700 -0.281 0.000 1.054 71 T CA -0.018 61.826 62.100 -0.427 0.000 1.015 71 T CB 1.648 69.903 68.868 -1.022 0.000 1.167 71 T HN 0.272 nan 8.240 nan 0.000 0.526 72 G N 0.547 109.270 108.800 -0.129 0.000 2.489 72 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 72 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 72 G C -0.040 174.930 174.900 0.117 0.000 1.427 72 G CA -0.777 44.321 45.100 -0.003 0.000 1.057 72 G HN 0.755 nan 8.290 nan 0.000 0.532 73 N N -0.196 118.594 118.700 0.150 0.000 2.453 73 N HA 0.508 5.248 4.740 -0.000 0.000 0.253 73 N C 0.684 176.370 175.510 0.293 0.000 1.252 73 N CA 1.136 54.306 53.050 0.200 0.000 0.917 73 N CB 1.114 39.665 38.487 0.107 0.000 1.117 73 N HN 1.062 nan 8.380 nan 0.000 0.442 74 G N -1.060 107.869 108.800 0.214 0.000 2.291 74 G HA2 0.274 4.233 3.960 -0.000 0.000 0.249 74 G HA3 0.274 4.233 3.960 -0.000 0.000 0.249 74 G C -1.482 173.218 174.900 -0.333 0.000 1.340 74 G CA -0.186 44.880 45.100 -0.057 0.000 1.017 74 G HN 0.602 nan 8.290 nan 0.000 0.470 75 A N -0.035 122.305 122.820 -0.800 0.000 3.056 75 A HA 0.666 4.986 4.320 -0.000 0.000 0.274 75 A C -0.656 176.420 177.584 -0.846 0.000 1.661 75 A CA 0.003 51.660 52.037 -0.633 0.000 1.363 75 A CB -1.211 17.528 19.000 -0.434 0.000 1.139 75 A HN 0.940 nan 8.150 nan 0.000 0.598 76 F N 0.411 120.361 119.950 -0.001 0.000 2.584 76 F HA 0.213 4.740 4.527 -0.000 0.000 0.328 76 F C 0.681 176.478 175.800 -0.005 0.000 1.407 76 F CA -0.737 57.262 58.000 -0.002 0.000 1.145 76 F CB 0.382 39.382 39.000 -0.000 0.000 1.440 76 F HN 0.142 nan 8.300 nan 0.000 0.580 77 T N 0.955 115.561 114.554 0.086 0.000 2.908 77 T HA 0.343 4.693 4.350 -0.000 0.000 0.301 77 T C 1.230 175.964 174.700 0.058 0.000 1.019 77 T CA 1.551 63.680 62.100 0.049 0.000 1.152 77 T CB 0.557 69.434 68.868 0.015 0.000 0.966 77 T HN 0.976 nan 8.240 nan 0.000 0.540 78 G N 2.659 111.482 108.800 0.038 0.000 2.199 78 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.254 78 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.254 78 G C 0.002 174.914 174.900 0.019 0.000 0.982 78 G CA -0.242 44.869 45.100 0.018 0.000 0.632 78 G HN 0.622 nan 8.290 nan 0.000 0.529 79 E N -0.384 119.848 120.200 0.053 0.000 2.227 79 E HA 0.700 5.050 4.350 -0.000 0.000 0.268 79 E C -0.280 176.343 176.600 0.038 0.000 0.990 79 E CA -0.669 55.755 56.400 0.039 0.000 0.856 79 E CB 2.288 32.020 29.700 0.054 0.000 1.159 79 E HN 0.243 nan 8.360 nan 0.000 0.401 80 V N 1.570 121.492 119.914 0.015 0.000 2.531 80 V HA 0.264 4.384 4.120 -0.000 0.000 0.301 80 V C 0.072 176.170 176.094 0.006 0.000 1.034 80 V CA -0.721 61.589 62.300 0.017 0.000 0.865 80 V CB 1.800 33.630 31.823 0.012 0.000 0.995 80 V HN 0.761 nan 8.190 nan 0.000 0.424 81 S N 2.707 118.415 115.700 0.013 0.000 2.646 81 S HA 0.225 4.695 4.470 -0.000 0.000 0.276 81 S C 1.226 175.830 174.600 0.006 0.000 1.222 81 S CA -0.428 57.771 58.200 -0.001 0.000 1.014 81 S CB 1.326 64.534 63.200 0.014 0.000 0.991 81 S HN 0.713 nan 8.310 nan 0.000 0.533 82 C N 1.370 120.670 119.300 -0.001 0.000 2.401 82 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 82 C C 2.701 177.701 174.990 0.017 0.000 1.233 82 C CA 1.286 60.309 59.018 0.009 0.000 1.753 82 C CB -1.675 26.066 27.740 0.003 0.000 2.029 82 C HN 1.023 nan 8.230 nan 0.000 0.478 83 E N 0.508 120.718 120.200 0.017 0.000 2.110 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 83 E C 2.121 178.735 176.600 0.024 0.000 0.988 83 E CA 1.320 57.733 56.400 0.022 0.000 0.804 83 E CB -0.285 29.430 29.700 0.025 0.000 0.745 83 E HN 0.620 nan 8.360 nan 0.000 0.458 84 M N -0.251 119.365 119.600 0.026 0.000 2.132 84 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 84 M C 2.054 178.369 176.300 0.025 0.000 1.065 84 M CA 1.114 56.429 55.300 0.026 0.000 1.122 84 M CB -0.182 32.434 32.600 0.027 0.000 1.365 84 M HN 0.095 nan 8.290 nan 0.000 0.411 85 L N 0.082 121.321 121.223 0.027 0.000 2.017 85 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 85 L C 2.588 179.478 176.870 0.033 0.000 1.073 85 L CA 1.423 56.282 54.840 0.032 0.000 0.745 85 L CB -0.697 41.385 42.059 0.037 0.000 0.894 85 L HN 0.306 nan 8.230 nan 0.000 0.432 86 K N 0.393 120.811 120.400 0.030 0.000 2.063 86 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 86 K C 1.762 178.378 176.600 0.026 0.000 1.048 86 K CA 2.076 58.381 56.287 0.030 0.000 0.928 86 K CB -0.126 32.389 32.500 0.026 0.000 0.713 86 K HN 0.205 nan 8.250 nan 0.000 0.442 87 D N 0.146 120.560 120.400 0.024 0.000 2.221 87 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 87 D C 1.644 177.957 176.300 0.021 0.000 0.982 87 D CA 1.117 55.130 54.000 0.021 0.000 0.857 87 D CB 0.084 40.896 40.800 0.020 0.000 0.934 87 D HN 0.266 nan 8.370 nan 0.000 0.475 88 M N -0.264 119.350 119.600 0.023 0.000 2.505 88 M HA 0.061 4.541 4.480 -0.000 0.000 0.230 88 M C -0.636 175.679 176.300 0.025 0.000 1.153 88 M CA 0.295 55.608 55.300 0.023 0.000 0.997 88 M CB 0.437 33.050 32.600 0.023 0.000 1.606 88 M HN -0.139 nan 8.290 nan 0.000 0.481 89 D N 0.404 120.820 120.400 0.027 0.000 2.800 89 D HA -0.123 4.517 4.640 -0.000 0.000 0.232 89 D C -0.953 175.368 176.300 0.035 0.000 1.137 89 D CA 0.355 54.372 54.000 0.028 0.000 0.718 89 D CB -1.598 39.216 40.800 0.022 0.000 1.084 89 D HN 0.212 nan 8.370 nan 0.000 0.432 90 V N 1.710 121.651 119.914 0.044 0.000 2.398 90 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 90 V C 0.921 177.061 176.094 0.078 0.000 1.026 90 V CA -0.227 62.110 62.300 0.063 0.000 0.868 90 V CB 1.975 33.833 31.823 0.058 0.000 0.982 90 V HN 0.125 nan 8.190 nan 0.000 0.443 91 D N 2.052 122.522 120.400 0.118 0.000 2.501 91 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 91 D C -0.204 176.161 176.300 0.109 0.000 1.202 91 D CA -0.100 53.969 54.000 0.114 0.000 0.829 91 D CB 0.666 41.540 40.800 0.124 0.000 1.023 91 D HN 0.398 nan 8.370 nan 0.000 0.499 92 C N -0.250 119.107 119.300 0.095 0.000 2.985 92 C HA 0.780 5.239 4.460 -0.000 0.000 0.332 92 C C -1.517 173.541 174.990 0.113 0.000 1.164 92 C CA -0.312 58.719 59.018 0.022 0.000 1.347 92 C CB 1.030 28.610 27.740 -0.266 0.000 1.764 92 C HN 0.230 nan 8.230 nan 0.000 0.489 93 S N 3.756 119.523 115.700 0.113 0.000 2.546 93 S HA 0.711 5.181 4.470 -0.000 0.000 0.274 93 S C -1.094 173.529 174.600 0.039 0.000 1.121 93 S CA -0.548 57.737 58.200 0.141 0.000 0.887 93 S CB 0.992 64.232 63.200 0.068 0.000 1.094 93 S HN 0.813 nan 8.310 nan 0.000 0.474 94 L N 2.960 124.143 121.223 -0.067 0.000 2.461 94 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 94 L C -0.546 176.284 176.870 -0.068 0.000 1.197 94 L CA -0.409 54.330 54.840 -0.168 0.000 0.836 94 L CB 0.557 42.458 42.059 -0.263 0.000 1.105 94 L HN 0.342 nan 8.230 nan 0.000 0.477 95 V N 0.607 120.482 119.914 -0.065 0.000 2.808 95 V HA 0.533 4.652 4.120 -0.000 0.000 0.308 95 V C 0.552 176.628 176.094 -0.030 0.000 1.099 95 V CA 0.060 62.340 62.300 -0.033 0.000 0.920 95 V CB 1.623 33.425 31.823 -0.035 0.000 1.014 95 V HN 0.979 nan 8.190 nan 0.000 0.425 96 G N 2.245 111.041 108.800 -0.006 0.000 2.160 96 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.251 96 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.251 96 G C 0.345 175.227 174.900 -0.031 0.000 1.008 96 G CA 0.571 45.661 45.100 -0.016 0.000 0.724 96 G HN 1.054 nan 8.290 nan 0.000 0.514 97 H N 1.161 120.181 119.070 -0.083 0.000 3.092 97 H HA 0.124 4.680 4.556 -0.000 0.000 0.332 97 H C 2.171 177.428 175.328 -0.119 0.000 1.029 97 H CA 1.300 57.286 56.048 -0.104 0.000 1.376 97 H CB 0.765 30.473 29.762 -0.089 0.000 1.329 97 H HN 0.474 nan 8.280 nan 0.000 0.598 98 S N 3.297 118.714 115.700 -0.472 0.000 2.380 98 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 98 S C 1.587 176.056 174.600 -0.219 0.000 1.043 98 S CA 1.812 59.825 58.200 -0.313 0.000 1.038 98 S CB -0.213 62.751 63.200 -0.393 0.000 0.872 98 S HN 0.785 nan 8.310 nan 0.000 0.456 99 E N 1.116 121.326 120.200 0.017 0.000 2.106 99 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 99 E C 2.533 178.950 176.600 -0.305 0.000 0.984 99 E CA 1.031 57.274 56.400 -0.261 0.000 0.806 99 E CB -0.119 29.605 29.700 0.039 0.000 0.750 99 E HN 0.570 nan 8.360 nan 0.000 0.458 100 R N 0.411 120.914 120.500 0.005 0.000 2.115 100 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 100 R C 2.285 178.565 176.300 -0.034 0.000 1.100 100 R CA 0.670 56.833 56.100 0.104 0.000 0.980 100 R CB -0.110 30.324 30.300 0.225 0.000 0.875 100 R HN 0.083 nan 8.270 nan 0.000 0.445 101 R N 0.597 121.043 120.500 -0.090 0.000 2.075 101 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 101 R C 2.751 178.957 176.300 -0.158 0.000 1.126 101 R CA 1.897 57.938 56.100 -0.098 0.000 0.963 101 R CB -0.445 29.793 30.300 -0.103 0.000 0.858 101 R HN 0.321 nan 8.270 nan 0.000 0.435 102 Q N 0.088 119.708 119.800 -0.300 0.000 2.096 102 Q HA -0.095 4.245 4.340 -0.000 0.000 0.197 102 Q C 1.641 177.489 176.000 -0.253 0.000 0.964 102 Q CA 1.348 56.946 55.803 -0.342 0.000 0.838 102 Q CB -0.440 27.958 28.738 -0.567 0.000 0.906 102 Q HN 0.431 nan 8.270 nan 0.000 0.444 103 Y N -2.150 117.896 120.300 -0.423 0.000 2.524 103 Y HA 0.245 4.795 4.550 -0.000 0.000 0.270 103 Y C 0.681 176.239 175.900 -0.571 0.000 1.094 103 Y CA -0.483 57.228 58.100 -0.647 0.000 1.276 103 Y CB 0.442 38.193 38.460 -1.181 0.000 1.130 103 Y HN 0.459 nan 8.280 nan 0.000 0.536 104 Y N -0.950 119.440 120.300 0.150 0.000 2.696 104 Y HA 0.406 4.956 4.550 -0.000 0.000 0.260 104 Y C 0.872 176.804 175.900 0.052 0.000 1.165 104 Y CA -1.253 56.902 58.100 0.092 0.000 1.189 104 Y CB -0.097 38.413 38.460 0.083 0.000 1.180 104 Y HN -0.082 nan 8.280 nan 0.000 0.538 105 S N 0.298 116.052 115.700 0.091 0.000 3.635 105 S HA -0.223 4.247 4.470 -0.000 0.000 0.328 105 S C -0.047 174.584 174.600 0.052 0.000 1.135 105 S CA 0.670 58.906 58.200 0.060 0.000 0.942 105 S CB -1.397 61.845 63.200 0.070 0.000 0.930 105 S HN 0.604 nan 8.310 nan 0.000 0.512 106 E N 2.551 122.780 120.200 0.049 0.000 2.104 106 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 106 E C 0.995 177.599 176.600 0.008 0.000 1.127 106 E CA 0.121 56.541 56.400 0.034 0.000 0.897 106 E CB 0.443 30.170 29.700 0.044 0.000 1.043 106 E HN 0.582 nan 8.360 nan 0.000 0.410 107 T N -0.172 114.387 114.554 0.008 0.000 2.816 107 T HA 0.072 4.421 4.350 -0.000 0.000 0.282 107 T C 0.908 175.607 174.700 -0.002 0.000 0.993 107 T CA -0.843 61.258 62.100 0.001 0.000 0.994 107 T CB 1.034 69.905 68.868 0.005 0.000 1.025 107 T HN 0.181 nan 8.240 nan 0.000 0.529 108 D N 0.388 120.786 120.400 -0.003 0.000 2.182 108 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 108 D C 2.080 178.381 176.300 0.003 0.000 0.986 108 D CA 1.404 55.404 54.000 -0.001 0.000 0.847 108 D CB -0.089 40.712 40.800 0.002 0.000 0.942 108 D HN 0.554 nan 8.370 nan 0.000 0.467 109 Q N 0.148 119.950 119.800 0.004 0.000 2.123 109 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 109 Q C 2.390 178.391 176.000 0.001 0.000 0.966 109 Q CA 0.400 56.206 55.803 0.004 0.000 0.845 109 Q CB -0.108 28.633 28.738 0.005 0.000 0.907 109 Q HN 0.346 nan 8.270 nan 0.000 0.439 110 I N -0.454 120.117 120.570 0.002 0.000 2.226 110 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 110 I C 1.877 177.991 176.117 -0.005 0.000 1.100 110 I CA 0.791 62.090 61.300 -0.001 0.000 1.374 110 I CB -0.275 37.728 38.000 0.006 0.000 1.057 110 I HN 0.041 nan 8.210 nan 0.000 0.413 111 V N 1.101 121.013 119.914 -0.003 0.000 2.287 111 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 111 V C 2.286 178.376 176.094 -0.006 0.000 1.053 111 V CA 2.379 64.675 62.300 -0.006 0.000 1.027 111 V CB -1.011 30.807 31.823 -0.009 0.000 0.646 111 V HN 0.571 nan 8.190 nan 0.000 0.447 112 N N 0.410 119.110 118.700 -0.001 0.000 2.061 112 N HA -0.291 4.449 4.740 -0.000 0.000 0.193 112 N C 1.944 177.452 175.510 -0.003 0.000 1.030 112 N CA 1.868 54.920 53.050 0.003 0.000 0.856 112 N CB -0.268 38.224 38.487 0.009 0.000 1.023 112 N HN 0.598 nan 8.380 nan 0.000 0.424 113 N N 0.936 119.631 118.700 -0.008 0.000 2.120 113 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 113 N C 1.406 176.903 175.510 -0.022 0.000 1.024 113 N CA 1.088 54.129 53.050 -0.015 0.000 0.852 113 N CB 0.039 38.514 38.487 -0.020 0.000 1.003 113 N HN 0.341 nan 8.380 nan 0.000 0.424 114 K N 0.307 120.694 120.400 -0.022 0.000 2.057 114 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 114 K C 2.138 178.725 176.600 -0.021 0.000 1.050 114 K CA 0.757 57.029 56.287 -0.025 0.000 0.935 114 K CB 0.017 32.504 32.500 -0.022 0.000 0.715 114 K HN 0.011 nan 8.250 nan 0.000 0.439 115 V N 2.094 121.998 119.914 -0.017 0.000 2.255 115 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 115 V C 2.122 178.208 176.094 -0.012 0.000 1.051 115 V CA 1.785 64.075 62.300 -0.017 0.000 1.018 115 V CB -0.393 31.423 31.823 -0.012 0.000 0.641 115 V HN 0.303 nan 8.190 nan 0.000 0.445 116 K N -0.010 120.385 120.400 -0.007 0.000 2.026 116 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 116 K C 2.264 178.858 176.600 -0.009 0.000 1.048 116 K CA 1.733 58.018 56.287 -0.004 0.000 0.929 116 K CB -0.255 32.244 32.500 -0.001 0.000 0.713 116 K HN 0.231 nan 8.250 nan 0.000 0.439 117 K N 0.773 121.163 120.400 -0.016 0.000 2.032 117 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 117 K C 2.029 178.620 176.600 -0.014 0.000 1.048 117 K CA 1.873 58.148 56.287 -0.020 0.000 0.927 117 K CB -0.822 31.658 32.500 -0.034 0.000 0.712 117 K HN 0.219 nan 8.250 nan 0.000 0.441 118 G N 0.695 109.487 108.800 -0.014 0.000 2.421 118 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 118 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 118 G C 1.545 176.442 174.900 -0.005 0.000 1.171 118 G CA 1.058 46.153 45.100 -0.009 0.000 0.775 118 G HN 0.294 nan 8.290 nan 0.000 0.543 119 L N 0.207 121.425 121.223 -0.009 0.000 2.083 119 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 119 L C 2.758 179.628 176.870 -0.001 0.000 1.083 119 L CA 1.508 56.344 54.840 -0.007 0.000 0.752 119 L CB -0.379 41.674 42.059 -0.011 0.000 0.899 119 L HN 0.378 nan 8.230 nan 0.000 0.433 120 E N 0.346 120.545 120.200 -0.001 0.000 2.204 120 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 120 E C 1.384 177.987 176.600 0.005 0.000 0.990 120 E CA 0.844 57.246 56.400 0.002 0.000 0.821 120 E CB 0.145 29.846 29.700 0.001 0.000 0.750 120 E HN 0.478 nan 8.360 nan 0.000 0.477 121 N N -0.436 118.266 118.700 0.004 0.000 2.314 121 N HA 0.023 4.763 4.740 -0.000 0.000 0.200 121 N C 0.615 176.133 175.510 0.013 0.000 1.135 121 N CA 0.771 53.826 53.050 0.009 0.000 0.835 121 N CB 1.144 39.636 38.487 0.008 0.000 0.989 121 N HN 0.333 nan 8.380 nan 0.000 0.478 122 G N 0.890 109.697 108.800 0.012 0.000 2.159 122 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 122 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 122 G C 0.059 174.973 174.900 0.022 0.000 0.977 122 G CA -0.124 44.986 45.100 0.017 0.000 0.652 122 G HN 0.245 nan 8.290 nan 0.000 0.531 123 L N 0.133 121.368 121.223 0.019 0.000 2.395 123 L HA 0.382 4.722 4.340 -0.000 0.000 0.269 123 L C 1.046 177.922 176.870 0.011 0.000 1.133 123 L CA -0.609 54.245 54.840 0.024 0.000 0.812 123 L CB 1.069 43.141 42.059 0.021 0.000 1.125 123 L HN 0.167 nan 8.230 nan 0.000 0.452 124 K N 3.096 123.504 120.400 0.013 0.000 2.339 124 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 124 K C -0.860 175.712 176.600 -0.047 0.000 1.050 124 K CA -0.380 55.897 56.287 -0.017 0.000 0.956 124 K CB 0.503 33.001 32.500 -0.004 0.000 0.990 124 K HN 0.339 nan 8.250 nan 0.000 0.475 125 I N 5.571 126.098 120.570 -0.071 0.000 2.362 125 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 125 I C -0.395 175.639 176.117 -0.138 0.000 0.994 125 I CA -0.837 60.416 61.300 -0.079 0.000 1.158 125 I CB 1.647 39.612 38.000 -0.058 0.000 1.315 125 I HN 0.338 nan 8.210 nan 0.000 0.451 126 V N 7.209 127.030 119.914 -0.155 0.000 2.304 126 V HA 0.158 4.278 4.120 -0.000 0.000 0.262 126 V C 0.110 176.109 176.094 -0.158 0.000 1.061 126 V CA -0.627 61.543 62.300 -0.217 0.000 0.872 126 V CB 1.004 32.670 31.823 -0.261 0.000 1.077 126 V HN 0.458 nan 8.190 nan 0.000 0.480 127 L N 6.601 127.743 121.223 -0.136 0.000 2.313 127 L HA 0.442 4.782 4.340 -0.000 0.000 0.282 127 L C -0.030 176.779 176.870 -0.102 0.000 1.092 127 L CA 0.469 55.251 54.840 -0.097 0.000 0.831 127 L CB 0.445 42.461 42.059 -0.072 0.000 1.159 127 L HN 0.627 nan 8.230 nan 0.000 0.442 128 C N 6.916 126.154 119.300 -0.103 0.000 2.319 128 C HA 0.725 5.185 4.460 -0.000 0.000 0.335 128 C C 0.325 175.249 174.990 -0.110 0.000 1.274 128 C CA -0.871 58.066 59.018 -0.134 0.000 1.806 128 C CB -0.305 27.316 27.740 -0.199 0.000 2.329 128 C HN 0.869 nan 8.230 nan 0.000 0.524 129 I N 0.744 121.260 120.570 -0.090 0.000 3.174 129 I HA 1.044 5.214 4.170 -0.000 0.000 0.313 129 I C -0.179 175.908 176.117 -0.049 0.000 1.155 129 I CA -0.504 60.773 61.300 -0.038 0.000 0.977 129 I CB 2.336 40.358 38.000 0.036 0.000 1.248 129 I HN 0.814 nan 8.210 nan 0.000 0.453 130 G N 2.025 110.825 108.800 0.001 0.000 2.358 130 G HA2 0.331 4.290 3.960 -0.000 0.000 0.303 130 G HA3 0.331 4.290 3.960 -0.000 0.000 0.303 130 G C -2.021 172.912 174.900 0.055 0.000 1.537 130 G CA -0.641 44.466 45.100 0.012 0.000 0.928 130 G HN 1.012 nan 8.290 nan 0.000 0.656 131 E N 0.148 120.451 120.200 0.171 0.000 2.212 131 E HA 0.700 5.050 4.350 -0.000 0.000 0.270 131 E C 0.519 177.231 176.600 0.186 0.000 0.956 131 E CA -0.131 56.354 56.400 0.142 0.000 0.825 131 E CB 1.750 31.521 29.700 0.117 0.000 1.167 131 E HN 0.939 nan 8.360 nan 0.000 0.400 132 S N 1.974 117.736 115.700 0.103 0.000 2.634 132 S HA 0.068 4.538 4.470 -0.000 0.000 0.261 132 S C 1.189 175.886 174.600 0.162 0.000 1.271 132 S CA -0.588 57.678 58.200 0.111 0.000 0.985 132 S CB 0.678 63.904 63.200 0.042 0.000 0.968 132 S HN 0.569 nan 8.310 nan 0.000 0.568 133 L N 1.326 122.652 121.223 0.171 0.000 2.046 133 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 133 L C 2.720 179.623 176.870 0.056 0.000 1.077 133 L CA 2.365 57.306 54.840 0.167 0.000 0.747 133 L CB -1.347 40.806 42.059 0.157 0.000 0.896 133 L HN 0.959 nan 8.230 nan 0.000 0.432 134 S N -0.870 114.851 115.700 0.036 0.000 2.368 134 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 134 S C 1.878 176.467 174.600 -0.019 0.000 1.030 134 S CA 1.561 59.764 58.200 0.005 0.000 0.999 134 S CB -0.305 62.898 63.200 0.005 0.000 0.844 134 S HN 0.638 nan 8.310 nan 0.000 0.459 135 E N 0.448 120.639 120.200 -0.015 0.000 2.051 135 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 135 E C 2.401 178.948 176.600 -0.087 0.000 0.991 135 E CA 1.191 57.567 56.400 -0.039 0.000 0.799 135 E CB -0.196 29.492 29.700 -0.020 0.000 0.748 135 E HN 0.474 nan 8.360 nan 0.000 0.449 136 R N 1.143 121.571 120.500 -0.120 0.000 2.081 136 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 136 R C 1.912 178.088 176.300 -0.207 0.000 1.131 136 R CA 1.510 57.457 56.100 -0.255 0.000 0.960 136 R CB 0.065 30.055 30.300 -0.515 0.000 0.856 136 R HN 0.152 nan 8.270 nan 0.000 0.436 137 E N -0.692 119.429 120.200 -0.133 0.000 2.204 137 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 137 E C 1.228 177.778 176.600 -0.083 0.000 0.989 137 E CA 1.543 57.884 56.400 -0.099 0.000 0.824 137 E CB 0.184 29.854 29.700 -0.051 0.000 0.756 137 E HN 0.506 nan 8.360 nan 0.000 0.477 138 T N -2.967 111.540 114.554 -0.077 0.000 3.163 138 T HA 0.311 4.661 4.350 -0.000 0.000 0.252 138 T C 1.267 175.918 174.700 -0.080 0.000 1.056 138 T CA 0.220 62.281 62.100 -0.066 0.000 0.947 138 T CB 0.659 69.497 68.868 -0.049 0.000 1.016 138 T HN 0.206 nan 8.240 nan 0.000 0.554 139 G N 1.973 110.708 108.800 -0.108 0.000 2.137 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 139 G C 0.630 175.452 174.900 -0.130 0.000 1.002 139 G CA 0.052 45.078 45.100 -0.123 0.000 0.702 139 G HN 0.466 nan 8.290 nan 0.000 0.515 140 K N 0.125 120.450 120.400 -0.124 0.000 2.372 140 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 140 K C 2.110 178.630 176.600 -0.135 0.000 1.022 140 K CA 0.698 56.917 56.287 -0.113 0.000 1.125 140 K CB -0.182 32.271 32.500 -0.078 0.000 0.855 140 K HN 0.335 nan 8.250 nan 0.000 0.524 141 T N 2.136 116.585 114.554 -0.174 0.000 2.624 141 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 141 T C 1.504 176.067 174.700 -0.229 0.000 1.041 141 T CA 1.878 63.871 62.100 -0.178 0.000 1.159 141 T CB -0.080 68.649 68.868 -0.232 0.000 0.863 141 T HN 0.237 nan 8.240 nan 0.000 0.434 142 N N 1.028 119.492 118.700 -0.393 0.000 2.188 142 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 142 N C 1.604 176.977 175.510 -0.227 0.000 1.018 142 N CA 0.907 53.597 53.050 -0.599 0.000 0.858 142 N CB -0.518 37.396 38.487 -0.954 0.000 0.989 142 N HN 0.359 nan 8.380 nan 0.000 0.426 143 D N 0.288 120.588 120.400 -0.165 0.000 2.104 143 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 143 D C 2.012 178.263 176.300 -0.081 0.000 0.994 143 D CA 0.688 54.630 54.000 -0.098 0.000 0.830 143 D CB -0.369 40.384 40.800 -0.078 0.000 0.959 143 D HN 0.024 nan 8.370 nan 0.000 0.452 144 V N 1.059 120.932 119.914 -0.069 0.000 2.307 144 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 144 V C 2.540 178.623 176.094 -0.019 0.000 1.045 144 V CA 1.068 63.348 62.300 -0.034 0.000 1.024 144 V CB -0.332 31.484 31.823 -0.012 0.000 0.651 144 V HN 0.173 nan 8.190 nan 0.000 0.449 145 I N -0.385 120.186 120.570 0.002 0.000 2.226 145 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 145 I C 2.702 178.778 176.117 -0.068 0.000 1.100 145 I CA 1.582 62.911 61.300 0.049 0.000 1.374 145 I CB -0.394 37.715 38.000 0.181 0.000 1.057 145 I HN 0.382 nan 8.210 nan 0.000 0.413 146 Q N 0.532 120.207 119.800 -0.209 0.000 2.050 146 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 146 Q C 2.292 178.153 176.000 -0.232 0.000 0.980 146 Q CA 1.530 56.969 55.803 -0.605 0.000 0.840 146 Q CB -0.216 28.139 28.738 -0.638 0.000 0.898 146 Q HN 0.414 nan 8.270 nan 0.000 0.424 147 K N 0.966 121.301 120.400 -0.108 0.000 2.026 147 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 147 K C 2.018 178.615 176.600 -0.004 0.000 1.048 147 K CA 1.441 57.708 56.287 -0.033 0.000 0.929 147 K CB 0.050 32.535 32.500 -0.026 0.000 0.713 147 K HN 0.233 nan 8.250 nan 0.000 0.439 148 Q N 0.341 120.137 119.800 -0.006 0.000 2.124 148 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 148 Q C 2.280 178.301 176.000 0.035 0.000 0.977 148 Q CA 1.346 57.156 55.803 0.012 0.000 0.850 148 Q CB -0.020 28.726 28.738 0.012 0.000 0.901 148 Q HN 0.351 nan 8.270 nan 0.000 0.429 149 L N -0.312 120.944 121.223 0.054 0.000 2.072 149 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 149 L C 2.443 179.401 176.870 0.147 0.000 1.079 149 L CA 1.119 56.031 54.840 0.120 0.000 0.752 149 L CB -0.584 41.597 42.059 0.203 0.000 0.906 149 L HN 0.194 nan 8.230 nan 0.000 0.436 150 T N -0.754 113.894 114.554 0.157 0.000 2.684 150 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 150 T C 1.800 176.545 174.700 0.075 0.000 1.036 150 T CA 1.313 63.496 62.100 0.139 0.000 1.148 150 T CB -0.086 68.864 68.868 0.136 0.000 0.863 150 T HN 0.277 nan 8.240 nan 0.000 0.436 151 E N 0.979 121.211 120.200 0.054 0.000 2.076 151 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 151 E C 2.569 179.189 176.600 0.034 0.000 0.979 151 E CA 0.930 57.351 56.400 0.035 0.000 0.807 151 E CB -0.524 29.189 29.700 0.022 0.000 0.761 151 E HN 0.480 nan 8.360 nan 0.000 0.454 152 A N 0.990 123.832 122.820 0.037 0.000 1.972 152 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 152 A C 2.013 179.622 177.584 0.042 0.000 1.169 152 A CA 0.896 52.950 52.037 0.029 0.000 0.635 152 A CB -0.337 18.676 19.000 0.021 0.000 0.810 152 A HN 0.168 nan 8.150 nan 0.000 0.446 153 L N -0.718 120.547 121.223 0.071 0.000 2.818 153 L HA 0.164 4.503 4.340 -0.000 0.000 0.243 153 L C 0.651 177.574 176.870 0.089 0.000 1.185 153 L CA -0.277 54.626 54.840 0.105 0.000 0.988 153 L CB -0.091 42.081 42.059 0.189 0.000 1.292 153 L HN 0.239 nan 8.230 nan 0.000 0.519 154 K N 1.834 122.265 120.400 0.050 0.000 2.436 154 K HA -0.056 4.264 4.320 -0.000 0.000 0.282 154 K C -0.109 176.505 176.600 0.025 0.000 1.044 154 K CA 0.283 56.586 56.287 0.026 0.000 1.028 154 K CB 0.269 32.780 32.500 0.018 0.000 0.919 154 K HN 0.159 nan 8.250 nan 0.000 0.474 155 D N 1.466 121.875 120.400 0.015 0.000 3.012 155 D HA -0.147 4.493 4.640 -0.000 0.000 0.222 155 D C -0.717 175.607 176.300 0.040 0.000 1.167 155 D CA 0.703 54.713 54.000 0.017 0.000 0.854 155 D CB -1.290 39.516 40.800 0.010 0.000 1.107 155 D HN 0.201 nan 8.370 nan 0.000 0.421 156 V N 1.732 121.692 119.914 0.076 0.000 2.320 156 V HA 0.202 4.322 4.120 -0.000 0.000 0.265 156 V C 1.665 177.863 176.094 0.175 0.000 1.048 156 V CA 0.533 62.894 62.300 0.100 0.000 0.865 156 V CB 1.416 33.299 31.823 0.100 0.000 1.043 156 V HN 0.288 nan 8.190 nan 0.000 0.474 157 S N 2.008 117.780 115.700 0.119 0.000 2.439 157 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 157 S C 0.577 175.256 174.600 0.132 0.000 1.029 157 S CA 0.248 58.537 58.200 0.149 0.000 0.946 157 S CB 0.217 63.461 63.200 0.074 0.000 0.797 157 S HN 0.663 nan 8.310 nan 0.000 0.504 158 D N 0.593 121.019 120.400 0.044 0.000 2.492 158 D HA 0.371 5.011 4.640 -0.000 0.000 0.248 158 D C 0.039 176.293 176.300 -0.077 0.000 1.101 158 D CA -0.488 53.502 54.000 -0.017 0.000 0.840 158 D CB 1.491 42.288 40.800 -0.006 0.000 1.209 158 D HN 0.229 nan 8.370 nan 0.000 0.524 159 L N 2.861 123.995 121.223 -0.149 0.000 2.769 159 L HA 0.053 4.393 4.340 -0.000 0.000 0.240 159 L C 2.106 178.903 176.870 -0.122 0.000 1.163 159 L CA -0.076 54.651 54.840 -0.188 0.000 0.962 159 L CB 0.037 41.894 42.059 -0.336 0.000 1.258 159 L HN 0.317 nan 8.230 nan 0.000 0.513 160 S N -0.999 114.654 115.700 -0.079 0.000 2.399 160 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 160 S C 1.339 175.917 174.600 -0.038 0.000 1.022 160 S CA 1.273 59.443 58.200 -0.050 0.000 0.983 160 S CB -0.377 62.806 63.200 -0.029 0.000 0.803 160 S HN 0.578 nan 8.310 nan 0.000 0.480 161 N N 0.158 118.834 118.700 -0.040 0.000 2.251 161 N HA 0.344 5.083 4.740 -0.000 0.000 0.217 161 N C -0.775 174.698 175.510 -0.063 0.000 1.124 161 N CA -0.247 52.784 53.050 -0.031 0.000 0.843 161 N CB 0.250 38.728 38.487 -0.015 0.000 1.024 161 N HN 0.291 nan 8.380 nan 0.000 0.501 162 L N 1.076 122.244 121.223 -0.091 0.000 2.334 162 L HA 0.522 4.861 4.340 -0.000 0.000 0.275 162 L C -0.825 175.948 176.870 -0.160 0.000 1.036 162 L CA -0.497 54.270 54.840 -0.122 0.000 0.807 162 L CB 1.660 43.643 42.059 -0.126 0.000 1.231 162 L HN -0.290 nan 8.230 nan 0.000 0.438 163 V N 5.251 125.034 119.914 -0.218 0.000 2.789 163 V HA 0.494 4.614 4.120 -0.000 0.000 0.311 163 V C -0.307 175.652 176.094 -0.225 0.000 1.073 163 V CA -0.587 61.545 62.300 -0.280 0.000 0.921 163 V CB 2.008 33.493 31.823 -0.563 0.000 1.009 163 V HN 0.575 nan 8.190 nan 0.000 0.426 164 I N 3.157 123.622 120.570 -0.175 0.000 2.377 164 I HA 0.708 4.878 4.170 -0.000 0.000 0.293 164 I C 0.249 176.292 176.117 -0.123 0.000 0.987 164 I CA -0.560 60.661 61.300 -0.132 0.000 1.185 164 I CB 1.850 39.792 38.000 -0.096 0.000 1.341 164 I HN 0.705 nan 8.210 nan 0.000 0.455 165 A N 6.262 129.018 122.820 -0.107 0.000 2.271 165 A HA 0.421 4.741 4.320 -0.000 0.000 0.317 165 A C -1.168 176.387 177.584 -0.049 0.000 1.245 165 A CA -0.362 51.632 52.037 -0.072 0.000 0.857 165 A CB 0.468 19.413 19.000 -0.093 0.000 1.175 165 A HN 0.613 nan 8.150 nan 0.000 0.512 166 Y N 2.208 122.429 120.300 -0.131 0.000 2.383 166 Y HA 0.389 4.939 4.550 -0.000 0.000 0.344 166 Y C -0.037 175.808 175.900 -0.092 0.000 0.986 166 Y CA -0.373 57.674 58.100 -0.089 0.000 1.175 166 Y CB 0.698 39.108 38.460 -0.082 0.000 1.152 166 Y HN 0.684 nan 8.280 nan 0.000 0.511 167 E N 8.933 128.686 120.200 -0.744 0.000 2.092 167 E HA 0.218 4.568 4.350 -0.000 0.000 0.271 167 E C -2.507 173.531 176.600 -0.937 0.000 0.919 167 E CA -2.286 53.668 56.400 -0.743 0.000 0.760 167 E CB 1.009 30.397 29.700 -0.519 0.000 1.106 167 E HN 0.462 nan 8.360 nan 0.000 0.408 168 P HA 0.079 nan 4.420 nan 0.000 0.244 168 P C 0.510 177.379 177.300 -0.720 0.000 1.769 168 P CA 0.128 62.766 63.100 -0.771 0.000 1.102 168 P CB -0.141 31.132 31.700 -0.712 0.000 1.937 169 I N 1.452 121.808 120.570 -0.357 0.000 2.264 169 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 169 I C 2.332 178.371 176.117 -0.131 0.000 1.111 169 I CA 1.251 62.420 61.300 -0.219 0.000 1.382 169 I CB -0.707 37.223 38.000 -0.117 0.000 1.060 169 I HN 0.337 nan 8.210 nan 0.000 0.418 170 W N 1.498 122.764 121.300 -0.056 0.000 2.359 170 W HA -0.089 4.571 4.660 -0.000 0.000 0.275 170 W C 1.484 178.001 176.519 -0.003 0.000 1.217 170 W CA 0.955 58.289 57.345 -0.018 0.000 1.196 170 W CB -0.907 28.558 29.460 0.008 0.000 1.129 170 W HN 0.196 nan 8.180 nan 0.000 0.566 171 A N 0.434 122.898 122.820 -0.595 0.000 2.564 171 A HA 0.451 4.770 4.320 -0.000 0.000 0.279 171 A C 0.054 177.439 177.584 -0.332 0.000 1.232 171 A CA -0.360 51.337 52.037 -0.567 0.000 0.950 171 A CB -0.425 17.878 19.000 -1.162 0.000 1.138 171 A HN 0.175 nan 8.150 nan 0.000 0.526 172 I N -0.160 120.266 120.570 -0.240 0.000 2.420 172 I HA 0.477 4.646 4.170 -0.000 0.000 0.282 172 I C 1.151 177.220 176.117 -0.079 0.000 1.019 172 I CA -0.047 61.157 61.300 -0.160 0.000 1.130 172 I CB 1.462 39.352 38.000 -0.184 0.000 1.262 172 I HN 0.330 nan 8.210 nan 0.000 0.454 173 G N 3.852 112.623 108.800 -0.047 0.000 2.162 173 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 173 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 173 G C 0.733 175.633 174.900 0.001 0.000 0.976 173 G CA 0.823 45.914 45.100 -0.014 0.000 0.655 173 G HN 0.672 nan 8.290 nan 0.000 0.533 174 T N -3.059 111.496 114.554 0.001 0.000 3.040 174 T HA 0.465 4.815 4.350 -0.000 0.000 0.250 174 T C 2.398 177.119 174.700 0.036 0.000 1.058 174 T CA 1.574 63.691 62.100 0.028 0.000 0.988 174 T CB 0.615 69.516 68.868 0.054 0.000 0.993 174 T HN 2.107 nan 8.240 nan 0.000 0.519 175 G N 0.994 109.808 108.800 0.024 0.000 2.234 175 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.260 175 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.260 175 G C 0.079 175.007 174.900 0.048 0.000 0.987 175 G CA 0.069 45.187 45.100 0.031 0.000 0.625 175 G HN 0.723 nan 8.290 nan 0.000 0.532 176 V N 0.847 120.802 119.914 0.069 0.000 2.567 176 V HA 0.674 4.794 4.120 -0.000 0.000 0.289 176 V C 0.529 176.663 176.094 0.068 0.000 1.049 176 V CA -0.644 61.729 62.300 0.121 0.000 0.969 176 V CB 1.871 33.836 31.823 0.237 0.000 0.995 176 V HN 0.294 nan 8.190 nan 0.000 0.471 177 V N 2.935 122.909 119.914 0.099 0.000 2.540 177 V HA 0.714 4.834 4.120 -0.000 0.000 0.302 177 V C 0.264 176.414 176.094 0.094 0.000 1.035 177 V CA -0.702 61.619 62.300 0.035 0.000 0.873 177 V CB 1.856 33.708 31.823 0.047 0.000 0.992 177 V HN 1.016 nan 8.190 nan 0.000 0.428 178 A N 3.178 125.977 122.820 -0.034 0.000 2.320 178 A HA 0.673 4.993 4.320 -0.000 0.000 0.287 178 A C 0.569 178.228 177.584 0.126 0.000 1.181 178 A CA -0.123 51.971 52.037 0.095 0.000 0.831 178 A CB 0.376 19.328 19.000 -0.080 0.000 1.102 178 A HN 0.999 nan 8.150 nan 0.000 0.513 179 T N 0.852 115.506 114.554 0.167 0.000 2.882 179 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 179 T C -1.911 172.810 174.700 0.034 0.000 1.014 179 T CA -1.453 60.698 62.100 0.084 0.000 1.049 179 T CB 0.845 69.761 68.868 0.081 0.000 1.001 179 T HN 0.287 nan 8.240 nan 0.000 0.525 180 P HA 0.010 nan 4.420 nan 0.000 0.216 180 P C 1.816 179.081 177.300 -0.059 0.000 1.150 180 P CA 1.241 64.284 63.100 -0.095 0.000 0.837 180 P CB -0.411 31.245 31.700 -0.074 0.000 0.786 181 G N -0.201 108.595 108.800 -0.007 0.000 2.418 181 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 181 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 181 G C 1.524 176.447 174.900 0.038 0.000 1.158 181 G CA 0.636 45.742 45.100 0.009 0.000 0.771 181 G HN 0.309 nan 8.290 nan 0.000 0.545 182 Q N 0.148 120.002 119.800 0.090 0.000 2.119 182 Q HA 0.056 4.396 4.340 -0.000 0.000 0.201 182 Q C 3.016 179.136 176.000 0.200 0.000 0.972 182 Q CA 1.145 57.046 55.803 0.163 0.000 0.847 182 Q CB -0.247 28.675 28.738 0.306 0.000 0.903 182 Q HN 0.477 nan 8.270 nan 0.000 0.433 183 A N 0.961 123.872 122.820 0.152 0.000 1.877 183 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 183 A C 2.084 179.684 177.584 0.027 0.000 1.186 183 A CA 1.791 53.905 52.037 0.128 0.000 0.620 183 A CB -0.660 18.155 19.000 -0.310 0.000 0.822 183 A HN 0.299 nan 8.150 nan 0.000 0.443 184 Q N 0.266 120.024 119.800 -0.070 0.000 2.096 184 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 184 Q C 1.919 177.939 176.000 0.035 0.000 0.982 184 Q CA 2.529 58.298 55.803 -0.056 0.000 0.850 184 Q CB -0.490 28.214 28.738 -0.056 0.000 0.901 184 Q HN 0.758 nan 8.270 nan 0.000 0.422 185 E N -0.945 119.279 120.200 0.040 0.000 2.085 185 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 185 E C 1.764 178.395 176.600 0.053 0.000 0.994 185 E CA 1.164 57.591 56.400 0.046 0.000 0.801 185 E CB -0.312 29.403 29.700 0.026 0.000 0.743 185 E HN 0.475 nan 8.360 nan 0.000 0.453 186 A N 0.820 123.645 122.820 0.007 0.000 1.877 186 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 186 A C 1.986 179.519 177.584 -0.085 0.000 1.186 186 A CA 1.620 53.564 52.037 -0.156 0.000 0.620 186 A CB -0.961 17.685 19.000 -0.590 0.000 0.822 186 A HN 0.428 nan 8.150 nan 0.000 0.443 187 H N -0.725 118.262 119.070 -0.138 0.000 2.352 187 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 187 H C 2.558 177.881 175.328 -0.007 0.000 1.097 187 H CA 1.177 57.196 56.048 -0.047 0.000 1.311 187 H CB -0.055 29.708 29.762 0.002 0.000 1.377 187 H HN 0.563 nan 8.280 nan 0.000 0.504 188 A N 1.050 123.954 122.820 0.140 0.000 1.902 188 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 188 A C 2.203 179.836 177.584 0.081 0.000 1.181 188 A CA 1.281 53.373 52.037 0.092 0.000 0.623 188 A CB -0.898 18.152 19.000 0.084 0.000 0.818 188 A HN 0.394 nan 8.150 nan 0.000 0.443 189 F N 0.606 120.551 119.950 -0.009 0.000 2.146 189 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 189 F C 1.925 177.734 175.800 0.016 0.000 1.096 189 F CA 1.507 59.504 58.000 -0.006 0.000 1.275 189 F CB -0.228 38.746 39.000 -0.043 0.000 1.008 189 F HN 0.177 nan 8.300 nan 0.000 0.480 190 I N 0.078 120.637 120.570 -0.019 0.000 2.163 190 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 190 I C 2.693 178.750 176.117 -0.100 0.000 1.085 190 I CA 1.653 62.908 61.300 -0.074 0.000 1.347 190 I CB -0.570 37.395 38.000 -0.059 0.000 1.044 190 I HN 0.073 nan 8.210 nan 0.000 0.408 191 R N 0.960 121.418 120.500 -0.070 0.000 2.081 191 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 191 R C 2.183 178.431 176.300 -0.087 0.000 1.131 191 R CA 1.685 57.753 56.100 -0.054 0.000 0.960 191 R CB -0.091 30.200 30.300 -0.016 0.000 0.856 191 R HN 0.404 nan 8.270 nan 0.000 0.436 192 E N -0.957 119.161 120.200 -0.136 0.000 2.077 192 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 192 E C 1.670 178.146 176.600 -0.207 0.000 0.989 192 E CA 1.440 57.743 56.400 -0.162 0.000 0.800 192 E CB -0.179 29.426 29.700 -0.158 0.000 0.746 192 E HN 0.377 nan 8.360 nan 0.000 0.452 193 Y N 0.760 120.785 120.300 -0.459 0.000 2.242 193 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 193 Y C 2.115 177.931 175.900 -0.141 0.000 1.137 193 Y CA 0.824 58.714 58.100 -0.351 0.000 1.181 193 Y CB -0.069 38.118 38.460 -0.454 0.000 0.989 193 Y HN -0.168 nan 8.280 nan 0.000 0.527 194 V N -0.691 119.191 119.914 -0.054 0.000 2.490 194 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 194 V C 2.210 178.303 176.094 -0.001 0.000 1.061 194 V CA 2.344 64.655 62.300 0.018 0.000 1.064 194 V CB -1.111 30.721 31.823 0.016 0.000 0.670 194 V HN 0.441 nan 8.190 nan 0.000 0.461 195 T N -0.260 114.252 114.554 -0.071 0.000 2.684 195 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 195 T C 2.074 176.705 174.700 -0.115 0.000 1.036 195 T CA 1.648 63.709 62.100 -0.064 0.000 1.148 195 T CB -0.238 68.589 68.868 -0.069 0.000 0.863 195 T HN 0.459 nan 8.240 nan 0.000 0.436 196 R N 0.382 120.744 120.500 -0.228 0.000 2.075 196 R HA 0.099 4.438 4.340 -0.000 0.000 0.232 196 R C 2.539 178.632 176.300 -0.346 0.000 1.126 196 R CA 1.271 57.191 56.100 -0.299 0.000 0.963 196 R CB -0.283 29.763 30.300 -0.424 0.000 0.858 196 R HN 0.411 nan 8.270 nan 0.000 0.435 197 M N -1.267 118.079 119.600 -0.424 0.000 2.288 197 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 197 M C 0.697 176.655 176.300 -0.571 0.000 1.072 197 M CA 1.577 56.597 55.300 -0.468 0.000 1.132 197 M CB 0.121 32.481 32.600 -0.399 0.000 1.386 197 M HN 0.100 nan 8.290 nan 0.000 0.432 198 Y N -0.390 119.819 120.300 -0.151 0.000 2.641 198 Y HA 0.270 4.820 4.550 -0.000 0.000 0.108 198 Y C 0.280 176.125 175.900 -0.092 0.000 0.887 198 Y CA -0.733 57.307 58.100 -0.099 0.000 1.812 198 Y CB 0.066 38.478 38.460 -0.080 0.000 1.148 198 Y HN 0.179 nan 8.280 nan 0.000 0.271 199 N N -1.784 116.981 118.700 0.109 0.000 3.227 199 N HA 0.264 5.004 4.740 -0.000 0.000 0.241 199 N C -2.994 172.523 175.510 0.012 0.000 1.480 199 N CA -1.475 51.591 53.050 0.026 0.000 0.886 199 N CB 1.607 40.107 38.487 0.021 0.000 1.406 199 N HN -0.181 nan 8.380 nan 0.000 0.514 200 P HA -0.142 nan 4.420 nan 0.000 0.221 200 P C 1.053 178.346 177.300 -0.011 0.000 1.150 200 P CA 1.138 64.230 63.100 -0.012 0.000 0.800 200 P CB 0.299 31.991 31.700 -0.014 0.000 0.787 201 Q N 0.007 119.803 119.800 -0.007 0.000 2.050 201 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 201 Q C 1.913 177.901 176.000 -0.021 0.000 0.980 201 Q CA 1.699 57.496 55.803 -0.011 0.000 0.840 201 Q CB -0.501 28.233 28.738 -0.007 0.000 0.898 201 Q HN 0.016 nan 8.270 nan 0.000 0.424 202 V N 1.178 121.079 119.914 -0.022 0.000 2.261 202 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 202 V C 2.580 178.629 176.094 -0.076 0.000 1.047 202 V CA 2.050 64.314 62.300 -0.061 0.000 1.015 202 V CB -0.846 30.933 31.823 -0.073 0.000 0.642 202 V HN 0.594 nan 8.190 nan 0.000 0.446 203 S N 0.997 116.667 115.700 -0.050 0.000 2.399 203 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 203 S C 2.097 176.677 174.600 -0.034 0.000 1.022 203 S CA 1.695 59.865 58.200 -0.049 0.000 0.983 203 S CB -0.733 62.447 63.200 -0.034 0.000 0.803 203 S HN 0.739 nan 8.310 nan 0.000 0.480 204 S N 2.019 117.705 115.700 -0.024 0.000 2.447 204 S HA 0.041 4.511 4.470 -0.000 0.000 0.233 204 S C 1.523 176.117 174.600 -0.011 0.000 1.006 204 S CA 0.752 58.945 58.200 -0.012 0.000 0.957 204 S CB -0.552 62.643 63.200 -0.009 0.000 0.773 204 S HN 0.555 nan 8.310 nan 0.000 0.507 205 N N 0.708 119.393 118.700 -0.025 0.000 2.325 205 N HA 0.234 4.974 4.740 -0.000 0.000 0.182 205 N C -0.164 175.330 175.510 -0.027 0.000 1.088 205 N CA 0.000 53.036 53.050 -0.023 0.000 0.879 205 N CB -0.072 38.396 38.487 -0.032 0.000 0.983 205 N HN 0.390 nan 8.380 nan 0.000 0.471 206 L N 2.225 123.422 121.223 -0.044 0.000 2.313 206 L HA 0.242 4.582 4.340 -0.000 0.000 0.282 206 L C -0.150 176.704 176.870 -0.027 0.000 1.092 206 L CA -0.397 54.407 54.840 -0.061 0.000 0.831 206 L CB 0.385 42.387 42.059 -0.095 0.000 1.159 206 L HN -0.182 nan 8.230 nan 0.000 0.442 207 R N 5.522 126.007 120.500 -0.025 0.000 2.442 207 R HA 0.458 4.798 4.340 -0.000 0.000 0.291 207 R C -0.778 175.498 176.300 -0.040 0.000 1.069 207 R CA 0.343 56.445 56.100 0.002 0.000 1.022 207 R CB 0.237 30.550 30.300 0.020 0.000 0.976 207 R HN 0.616 nan 8.270 nan 0.000 0.443 208 I N 5.564 126.138 120.570 0.008 0.000 2.411 208 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 208 I C 0.016 176.198 176.117 0.108 0.000 1.012 208 I CA -0.727 60.561 61.300 -0.021 0.000 1.119 208 I CB 0.906 38.866 38.000 -0.067 0.000 1.261 208 I HN 0.529 nan 8.210 nan 0.000 0.448 209 I N 2.791 123.412 120.570 0.085 0.000 2.525 209 I HA 0.476 4.646 4.170 -0.000 0.000 0.301 209 I C -1.093 175.255 176.117 0.385 0.000 0.992 209 I CA -0.854 60.558 61.300 0.188 0.000 1.162 209 I CB 1.692 39.759 38.000 0.112 0.000 1.332 209 I HN 0.440 nan 8.210 nan 0.000 0.458 210 Y N 4.043 124.544 120.300 0.335 0.000 2.350 210 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 210 Y C 0.807 176.900 175.900 0.322 0.000 1.006 210 Y CA -0.588 57.775 58.100 0.438 0.000 1.166 210 Y CB 1.649 40.313 38.460 0.339 0.000 1.168 210 Y HN 0.763 nan 8.280 nan 0.000 0.502 211 G N 4.054 112.637 108.800 -0.361 0.000 3.575 211 G HA2 0.303 4.263 3.960 -0.000 0.000 0.273 211 G HA3 0.303 4.263 3.960 -0.000 0.000 0.273 211 G C 0.527 175.059 174.900 -0.614 0.000 1.053 211 G CA 0.136 45.017 45.100 -0.366 0.000 0.803 211 G HN 1.004 nan 8.290 nan 0.000 0.528 212 G N 0.358 108.402 108.800 -1.261 0.000 2.489 212 G HA2 0.365 4.325 3.960 -0.000 0.000 0.271 212 G HA3 0.365 4.325 3.960 -0.000 0.000 0.271 212 G C 0.147 174.862 174.900 -0.307 0.000 1.427 212 G CA -0.242 44.398 45.100 -0.767 0.000 1.057 212 G HN 0.183 nan 8.290 nan 0.000 0.532 213 S N -0.600 115.051 115.700 -0.082 0.000 2.481 213 S HA 0.357 4.826 4.470 -0.000 0.000 0.282 213 S C -0.176 174.474 174.600 0.084 0.000 1.243 213 S CA -0.236 57.965 58.200 0.002 0.000 1.078 213 S CB 0.568 63.767 63.200 -0.002 0.000 0.916 213 S HN 0.421 nan 8.310 nan 0.000 0.495 214 V N 4.104 124.031 119.914 0.020 0.000 2.531 214 V HA 0.711 4.830 4.120 -0.000 0.000 0.301 214 V C 0.331 176.388 176.094 -0.062 0.000 1.034 214 V CA -0.740 61.521 62.300 -0.065 0.000 0.865 214 V CB 1.868 33.555 31.823 -0.226 0.000 0.995 214 V HN 0.947 nan 8.190 nan 0.000 0.424 215 T N 1.941 116.449 114.554 -0.076 0.000 2.838 215 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 215 T C -2.488 172.181 174.700 -0.052 0.000 1.113 215 T CA -2.047 60.035 62.100 -0.029 0.000 1.008 215 T CB 2.304 71.170 68.868 -0.003 0.000 1.259 215 T HN 0.284 nan 8.240 nan 0.000 0.520 216 P HA -0.013 nan 4.420 nan 0.000 0.221 216 P C 0.743 178.035 177.300 -0.013 0.000 1.145 216 P CA 0.984 64.078 63.100 -0.010 0.000 0.795 216 P CB 0.025 31.737 31.700 0.021 0.000 0.775 217 D N -1.104 119.290 120.400 -0.010 0.000 2.249 217 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 217 D C 1.331 177.625 176.300 -0.009 0.000 0.962 217 D CA 0.847 54.844 54.000 -0.004 0.000 0.860 217 D CB -0.240 40.562 40.800 0.002 0.000 0.955 217 D HN 0.108 nan 8.370 nan 0.000 0.505 218 N N -0.573 118.111 118.700 -0.027 0.000 2.181 218 N HA -0.027 4.713 4.740 -0.000 0.000 0.207 218 N C 1.671 177.160 175.510 -0.035 0.000 1.182 218 N CA 0.507 53.543 53.050 -0.023 0.000 0.893 218 N CB -0.933 37.545 38.487 -0.014 0.000 1.032 218 N HN 0.333 nan 8.380 nan 0.000 0.513 219 C N -0.114 119.133 119.300 -0.088 0.000 2.440 219 C HA 0.147 4.607 4.460 -0.000 0.000 0.278 219 C C 2.143 177.200 174.990 0.112 0.000 1.295 219 C CA 0.658 59.602 59.018 -0.124 0.000 1.738 219 C CB -1.713 25.861 27.740 -0.275 0.000 1.987 219 C HN 0.314 nan 8.230 nan 0.000 0.492 220 N N 1.390 120.128 118.700 0.064 0.000 2.166 220 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 220 N C 1.931 177.485 175.510 0.073 0.000 1.019 220 N CA 1.624 54.723 53.050 0.082 0.000 0.856 220 N CB -0.354 38.164 38.487 0.051 0.000 0.993 220 N HN 0.758 nan 8.380 nan 0.000 0.426 221 E N 0.767 120.996 120.200 0.049 0.000 2.047 221 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 221 E C 1.763 178.378 176.600 0.025 0.000 0.987 221 E CA 0.729 57.146 56.400 0.028 0.000 0.799 221 E CB -0.011 29.695 29.700 0.010 0.000 0.752 221 E HN 0.288 nan 8.360 nan 0.000 0.449 222 L N 0.490 121.744 121.223 0.051 0.000 2.046 222 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 222 L C 2.602 179.472 176.870 0.001 0.000 1.077 222 L CA 0.597 55.452 54.840 0.025 0.000 0.747 222 L CB -0.297 41.845 42.059 0.138 0.000 0.896 222 L HN 0.279 nan 8.230 nan 0.000 0.432 223 I N -0.085 120.537 120.570 0.087 0.000 2.493 223 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 223 I C 2.235 178.311 176.117 -0.067 0.000 1.160 223 I CA 1.500 62.734 61.300 -0.111 0.000 1.445 223 I CB -0.280 37.702 38.000 -0.029 0.000 1.086 223 I HN 0.086 nan 8.210 nan 0.000 0.433 224 K N -0.367 120.037 120.400 0.008 0.000 2.283 224 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 224 K C 0.866 177.466 176.600 0.000 0.000 1.048 224 K CA 0.369 56.672 56.287 0.027 0.000 0.948 224 K CB -0.469 32.049 32.500 0.030 0.000 0.742 224 K HN 0.315 nan 8.250 nan 0.000 0.458 225 C N 1.362 120.634 119.300 -0.048 0.000 2.611 225 C HA 0.041 4.500 4.460 -0.000 0.000 0.416 225 C C 2.052 177.017 174.990 -0.042 0.000 1.366 225 C CA -0.424 58.556 59.018 -0.063 0.000 1.761 225 C CB 0.343 28.005 27.740 -0.131 0.000 2.619 225 C HN 0.502 nan 8.230 nan 0.000 0.606 226 A N 2.124 124.938 122.820 -0.011 0.000 1.972 226 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 226 A C 1.409 179.013 177.584 0.034 0.000 1.169 226 A CA 1.830 53.880 52.037 0.022 0.000 0.635 226 A CB -0.316 18.697 19.000 0.022 0.000 0.810 226 A HN 0.939 nan 8.150 nan 0.000 0.446 227 D N -1.219 119.192 120.400 0.017 0.000 2.395 227 D HA 0.280 4.920 4.640 -0.000 0.000 0.213 227 D C -0.251 176.108 176.300 0.099 0.000 1.110 227 D CA -0.028 54.014 54.000 0.071 0.000 0.835 227 D CB 0.450 41.311 40.800 0.102 0.000 0.965 227 D HN 0.369 nan 8.370 nan 0.000 0.505 228 I N 1.354 121.875 120.570 -0.083 0.000 2.312 228 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 228 I C -0.021 175.926 176.117 -0.285 0.000 1.008 228 I CA -0.304 60.860 61.300 -0.227 0.000 1.226 228 I CB 1.423 39.147 38.000 -0.460 0.000 1.371 228 I HN -0.147 nan 8.210 nan 0.000 0.468 229 D N 5.655 125.920 120.400 -0.225 0.000 2.501 229 D HA 0.357 4.997 4.640 -0.000 0.000 0.226 229 D C 0.718 176.687 176.300 -0.551 0.000 1.198 229 D CA 0.268 54.068 54.000 -0.333 0.000 0.830 229 D CB 1.229 42.076 40.800 0.079 0.000 1.014 229 D HN 0.839 nan 8.370 nan 0.000 0.496 230 G N 0.133 108.476 108.800 -0.761 0.000 2.270 230 G HA2 0.121 4.081 3.960 -0.000 0.000 0.268 230 G HA3 0.121 4.081 3.960 -0.000 0.000 0.268 230 G C -1.715 172.750 174.900 -0.726 0.000 1.312 230 G CA -1.080 43.560 45.100 -0.765 0.000 1.050 230 G HN 0.020 nan 8.290 nan 0.000 0.474 231 F N -0.912 119.163 119.950 0.207 0.000 2.601 231 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 231 F C -0.371 175.598 175.800 0.281 0.000 1.089 231 F CA -0.805 57.336 58.000 0.234 0.000 0.940 231 F CB 2.206 41.331 39.000 0.207 0.000 1.273 231 F HN 0.496 nan 8.300 nan 0.000 0.450 232 L N 3.720 125.186 121.223 0.406 0.000 2.324 232 L HA 0.683 5.023 4.340 -0.000 0.000 0.274 232 L C -1.192 175.822 176.870 0.240 0.000 1.012 232 L CA -0.478 54.541 54.840 0.299 0.000 0.859 232 L CB 0.830 42.972 42.059 0.137 0.000 1.224 232 L HN 0.380 nan 8.230 nan 0.000 0.429 233 V N 5.318 125.414 119.914 0.304 0.000 2.546 233 V HA 0.583 4.702 4.120 -0.000 0.000 0.284 233 V C 1.065 177.255 176.094 0.160 0.000 1.050 233 V CA 0.271 62.709 62.300 0.230 0.000 0.981 233 V CB 0.834 32.869 31.823 0.354 0.000 0.990 233 V HN 0.849 nan 8.190 nan 0.000 0.474 234 G N 3.165 112.029 108.800 0.107 0.000 3.142 234 G HA2 0.266 4.226 3.960 -0.000 0.000 0.178 234 G HA3 0.266 4.226 3.960 -0.000 0.000 0.178 234 G C 1.393 176.346 174.900 0.088 0.000 1.941 234 G CA 0.447 45.602 45.100 0.092 0.000 0.902 234 G HN 0.909 nan 8.290 nan 0.000 0.517 235 G N 0.630 109.467 108.800 0.061 0.000 2.450 235 G HA2 0.039 3.999 3.960 -0.000 0.000 0.220 235 G HA3 0.039 3.999 3.960 -0.000 0.000 0.220 235 G C 1.927 176.858 174.900 0.052 0.000 1.130 235 G CA 1.715 46.842 45.100 0.045 0.000 0.760 235 G HN 0.822 nan 8.290 nan 0.000 0.557 236 A N 1.096 123.964 122.820 0.080 0.000 2.125 236 A HA 0.040 4.359 4.320 -0.000 0.000 0.219 236 A C 2.597 180.287 177.584 0.177 0.000 1.156 236 A CA 2.121 54.233 52.037 0.126 0.000 0.671 236 A CB -0.490 18.593 19.000 0.139 0.000 0.794 236 A HN 0.755 nan 8.150 nan 0.000 0.459 237 S N -0.743 115.000 115.700 0.072 0.000 2.561 237 S HA 0.122 4.592 4.470 -0.000 0.000 0.225 237 S C 1.234 175.847 174.600 0.021 0.000 0.977 237 S CA 0.645 58.733 58.200 -0.186 0.000 0.926 237 S CB -0.413 62.586 63.200 -0.336 0.000 0.769 237 S HN 0.438 nan 8.310 nan 0.000 0.533 238 L N 0.300 121.505 121.223 -0.030 0.000 2.628 238 L HA 0.365 4.705 4.340 -0.000 0.000 0.229 238 L C 0.274 177.077 176.870 -0.112 0.000 1.137 238 L CA 0.062 54.779 54.840 -0.205 0.000 0.909 238 L CB -0.028 41.892 42.059 -0.233 0.000 1.137 238 L HN 0.145 nan 8.230 nan 0.000 0.470 239 K N -0.573 119.859 120.400 0.054 0.000 2.318 239 K HA 0.351 4.670 4.320 -0.000 0.000 0.249 239 K C -1.893 174.835 176.600 0.213 0.000 0.942 239 K CA -1.914 54.413 56.287 0.066 0.000 0.808 239 K CB 1.790 34.339 32.500 0.081 0.000 1.189 239 K HN -0.397 nan 8.250 nan 0.000 0.428 240 P HA -0.216 nan 4.420 nan 0.000 0.217 240 P C 0.947 178.446 177.300 0.331 0.000 1.148 240 P CA 1.482 64.712 63.100 0.216 0.000 0.828 240 P CB -0.029 31.712 31.700 0.068 0.000 0.783 241 T N -4.743 109.953 114.554 0.236 0.000 3.155 241 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 241 T C 1.433 176.288 174.700 0.258 0.000 1.160 241 T CA 0.040 62.260 62.100 0.199 0.000 1.075 241 T CB -1.332 67.610 68.868 0.123 0.000 0.921 241 T HN -0.057 nan 8.240 nan 0.000 0.533 242 F N 2.858 122.936 119.950 0.213 0.000 2.184 242 F HA -0.051 4.476 4.527 -0.000 0.000 0.301 242 F C 2.419 178.292 175.800 0.121 0.000 1.076 242 F CA 0.424 58.532 58.000 0.179 0.000 1.295 242 F CB -0.926 38.233 39.000 0.265 0.000 1.026 242 F HN 0.322 nan 8.300 nan 0.000 0.494 243 A N 0.275 123.185 122.820 0.150 0.000 1.948 243 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 243 A C 2.295 179.856 177.584 -0.039 0.000 1.177 243 A CA 1.751 53.805 52.037 0.028 0.000 0.636 243 A CB -0.562 18.535 19.000 0.163 0.000 0.815 243 A HN 0.312 nan 8.150 nan 0.000 0.449 244 K N -0.288 120.116 120.400 0.006 0.000 2.148 244 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 244 K C 1.788 178.361 176.600 -0.045 0.000 1.050 244 K CA 1.173 57.458 56.287 -0.004 0.000 0.942 244 K CB -0.491 32.023 32.500 0.023 0.000 0.724 244 K HN 0.649 nan 8.250 nan 0.000 0.446 245 I N 0.753 121.264 120.570 -0.099 0.000 2.252 245 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 245 I C 2.260 178.295 176.117 -0.137 0.000 1.102 245 I CA 0.933 62.153 61.300 -0.134 0.000 1.385 245 I CB -0.310 37.593 38.000 -0.162 0.000 1.064 245 I HN -0.012 nan 8.210 nan 0.000 0.414 246 I N 0.802 121.176 120.570 -0.326 0.000 2.208 246 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 246 I C 2.677 178.734 176.117 -0.100 0.000 1.097 246 I CA 1.628 62.762 61.300 -0.277 0.000 1.363 246 I CB -0.432 37.319 38.000 -0.414 0.000 1.051 246 I HN 0.336 nan 8.210 nan 0.000 0.413 247 E N 1.023 121.183 120.200 -0.067 0.000 2.150 247 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 247 E C 2.211 178.829 176.600 0.030 0.000 0.985 247 E CA 1.503 57.897 56.400 -0.011 0.000 0.814 247 E CB 0.014 29.714 29.700 -0.001 0.000 0.752 247 E HN 0.546 nan 8.360 nan 0.000 0.466 248 S N 0.122 115.853 115.700 0.051 0.000 2.442 248 S HA -0.040 4.430 4.470 -0.000 0.000 0.236 248 S C 1.868 176.555 174.600 0.145 0.000 1.007 248 S CA 0.848 59.110 58.200 0.104 0.000 0.965 248 S CB -0.031 63.251 63.200 0.137 0.000 0.773 248 S HN 0.344 nan 8.310 nan 0.000 0.504 249 A N 0.597 123.504 122.820 0.146 0.000 2.307 249 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 249 A C 1.170 178.883 177.584 0.214 0.000 1.228 249 A CA -0.366 51.799 52.037 0.214 0.000 0.857 249 A CB -0.105 18.989 19.000 0.158 0.000 0.897 249 A HN 0.468 nan 8.150 nan 0.000 0.495 250 Q N 0.000 119.865 119.800 0.108 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 250 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481