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 2abm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.666 32.600 0.109 0.000 1.302 2 F N 1.640 121.603 119.950 0.021 0.000 2.060 2 F HA -0.009 4.520 4.527 0.003 0.000 0.295 2 F C 1.994 177.797 175.800 0.004 0.000 1.120 2 F CA 1.995 60.000 58.000 0.009 0.000 1.205 2 F CB -0.163 38.844 39.000 0.011 0.000 0.986 2 F HN 0.069 nan 8.300 nan 0.000 0.470 3 R N 0.667 121.222 120.500 0.092 0.000 2.134 3 R HA -0.256 4.086 4.340 0.003 0.000 0.248 3 R C 2.236 178.437 176.300 -0.166 0.000 1.143 3 R CA 2.376 58.462 56.100 -0.023 0.000 0.957 3 R CB -0.573 29.780 30.300 0.088 0.000 0.867 3 R HN 0.371 nan 8.270 nan 0.000 0.441 4 K N 0.489 120.822 120.400 -0.111 0.000 2.009 4 K HA -0.138 4.183 4.320 0.003 0.000 0.210 4 K C 2.211 178.597 176.600 -0.357 0.000 1.049 4 K CA 1.410 57.606 56.287 -0.152 0.000 0.929 4 K CB -0.259 32.243 32.500 0.003 0.000 0.714 4 K HN 0.177 nan 8.250 nan 0.000 0.440 5 L N 0.528 121.517 121.223 -0.389 0.000 2.083 5 L HA -0.191 4.151 4.340 0.003 0.000 0.209 5 L C 2.650 179.261 176.870 -0.431 0.000 1.083 5 L CA 1.055 55.625 54.840 -0.450 0.000 0.752 5 L CB -0.792 41.074 42.059 -0.321 0.000 0.899 5 L HN 0.257 nan 8.230 nan 0.000 0.433 6 A N 0.492 122.978 122.820 -0.557 0.000 1.865 6 A HA -0.233 4.089 4.320 0.003 0.000 0.217 6 A C 2.593 180.145 177.584 -0.054 0.000 1.191 6 A CA 2.071 53.869 52.037 -0.398 0.000 0.623 6 A CB -0.816 17.911 19.000 -0.455 0.000 0.826 6 A HN 0.403 nan 8.150 nan 0.000 0.444 7 A N -0.686 122.094 122.820 -0.067 0.000 1.865 7 A HA -0.208 4.114 4.320 0.003 0.000 0.217 7 A C 1.898 179.546 177.584 0.107 0.000 1.191 7 A CA 1.864 53.927 52.037 0.043 0.000 0.623 7 A CB -0.616 18.363 19.000 -0.036 0.000 0.826 7 A HN 0.463 nan 8.150 nan 0.000 0.444 8 E N -0.777 119.375 120.200 -0.080 0.000 2.267 8 E HA -0.173 4.178 4.350 0.003 0.000 0.197 8 E C 1.986 178.611 176.600 0.041 0.000 0.998 8 E CA 0.995 57.360 56.400 -0.058 0.000 0.830 8 E CB -0.601 28.781 29.700 -0.531 0.000 0.751 8 E HN 0.660 nan 8.360 nan 0.000 0.491 9 C N -0.914 118.348 119.300 -0.063 0.000 2.602 9 C HA 0.019 4.481 4.460 0.003 0.000 0.282 9 C C 2.483 177.425 174.990 -0.080 0.000 1.313 9 C CA -0.087 58.860 59.018 -0.118 0.000 1.699 9 C CB -1.252 26.306 27.740 -0.304 0.000 2.124 9 C HN 0.329 nan 8.230 nan 0.000 0.509 10 F N 1.777 121.687 119.950 -0.067 0.000 2.120 10 F HA -0.015 4.513 4.527 0.002 0.000 0.300 10 F C 2.534 178.320 175.800 -0.023 0.000 1.095 10 F CA 1.911 59.856 58.000 -0.092 0.000 1.249 10 F CB -0.981 37.909 39.000 -0.184 0.000 0.995 10 F HN 0.417 nan 8.300 nan 0.000 0.480 11 G N -0.514 108.328 108.800 0.069 0.000 2.514 11 G HA2 -0.282 3.679 3.960 0.003 0.000 0.217 11 G HA3 -0.282 3.679 3.960 0.003 0.000 0.217 11 G C 1.668 176.427 174.900 -0.234 0.000 1.198 11 G CA 1.644 46.484 45.100 -0.433 0.000 0.780 11 G HN 0.299 nan 8.290 nan 0.000 0.565 12 T N 0.925 115.508 114.554 0.049 0.000 2.685 12 T HA -0.225 4.127 4.350 0.003 0.000 0.268 12 T C 1.911 176.696 174.700 0.141 0.000 1.034 12 T CA 1.481 63.665 62.100 0.141 0.000 1.149 12 T CB -0.352 68.627 68.868 0.184 0.000 0.860 12 T HN 0.276 nan 8.240 nan 0.000 0.449 13 F N 0.635 120.604 119.950 0.032 0.000 2.046 13 F HA -0.128 4.401 4.527 0.003 0.000 0.297 13 F C 2.348 178.240 175.800 0.154 0.000 1.123 13 F CA 1.409 59.446 58.000 0.062 0.000 1.199 13 F CB -0.516 38.492 39.000 0.013 0.000 0.972 13 F HN 0.263 nan 8.300 nan 0.000 0.474 14 W N 1.288 122.696 121.300 0.180 0.000 2.331 14 W HA -0.279 4.383 4.660 0.003 0.000 0.291 14 W C 2.199 178.648 176.519 -0.116 0.000 1.214 14 W CA 1.589 58.957 57.345 0.038 0.000 1.228 14 W CB -0.410 29.043 29.460 -0.012 0.000 1.135 14 W HN 0.292 nan 8.180 nan 0.000 0.537 15 L N 0.180 121.403 121.223 -0.001 0.000 1.973 15 L HA -0.234 4.108 4.340 0.003 0.000 0.208 15 L C 2.314 179.007 176.870 -0.295 0.000 1.073 15 L CA 1.693 56.444 54.840 -0.147 0.000 0.746 15 L CB -1.101 40.955 42.059 -0.004 0.000 0.891 15 L HN -0.250 nan 8.230 nan 0.000 0.433 16 V N -0.312 119.485 119.914 -0.196 0.000 2.490 16 V HA -0.313 3.808 4.120 0.003 0.000 0.250 16 V C 2.169 178.028 176.094 -0.392 0.000 1.061 16 V CA 2.096 64.240 62.300 -0.260 0.000 1.064 16 V CB -0.738 30.989 31.823 -0.160 0.000 0.670 16 V HN 0.486 nan 8.190 nan 0.000 0.461 17 F N 1.342 120.940 119.950 -0.588 0.000 2.187 17 F HA 0.095 4.623 4.527 0.003 0.000 0.295 17 F C 2.209 177.642 175.800 -0.612 0.000 1.091 17 F CA 1.514 59.129 58.000 -0.642 0.000 1.308 17 F CB -0.382 38.120 39.000 -0.828 0.000 1.030 17 F HN 0.158 nan 8.300 nan 0.000 0.487 18 G N -0.699 107.753 108.800 -0.581 0.000 2.408 18 G HA2 -0.040 3.922 3.960 0.003 0.000 0.215 18 G HA3 -0.040 3.922 3.960 0.003 0.000 0.215 18 G C 1.770 176.199 174.900 -0.784 0.000 1.156 18 G CA 0.621 45.286 45.100 -0.724 0.000 0.793 18 G HN 0.553 nan 8.290 nan 0.000 0.535 19 G N 0.417 108.578 108.800 -1.065 0.000 2.551 19 G HA2 -0.174 3.787 3.960 0.003 0.000 0.214 19 G HA3 -0.174 3.787 3.960 0.003 0.000 0.214 19 G C 1.804 176.062 174.900 -1.071 0.000 1.250 19 G CA 1.302 45.288 45.100 -1.856 0.000 0.825 19 G HN 0.384 nan 8.290 nan 0.000 0.549 20 C N 1.242 120.081 119.300 -0.767 0.000 2.411 20 C HA 0.063 4.524 4.460 0.003 0.000 0.279 20 C C 3.168 177.884 174.990 -0.456 0.000 1.288 20 C CA 0.500 59.281 59.018 -0.395 0.000 1.764 20 C CB -1.286 26.207 27.740 -0.411 0.000 1.974 20 C HN 0.546 nan 8.230 nan 0.000 0.498 21 G N 1.340 109.779 108.800 -0.602 0.000 2.459 21 G HA2 -0.265 3.697 3.960 0.003 0.000 0.217 21 G HA3 -0.265 3.697 3.960 0.003 0.000 0.217 21 G C 1.799 176.442 174.900 -0.427 0.000 1.183 21 G CA 1.603 46.326 45.100 -0.628 0.000 0.776 21 G HN 0.652 nan 8.290 nan 0.000 0.552 22 S N 1.411 116.870 115.700 -0.402 0.000 2.383 22 S HA 0.063 4.534 4.470 0.003 0.000 0.229 22 S C 2.575 177.093 174.600 -0.136 0.000 1.030 22 S CA 1.705 59.752 58.200 -0.255 0.000 1.002 22 S CB -0.551 62.501 63.200 -0.247 0.000 0.829 22 S HN 0.685 nan 8.310 nan 0.000 0.467 23 A N 2.734 125.486 122.820 -0.112 0.000 1.834 23 A HA -0.011 4.310 4.320 0.003 0.000 0.216 23 A C 2.667 180.254 177.584 0.005 0.000 1.203 23 A CA 2.543 54.585 52.037 0.008 0.000 0.621 23 A CB -1.613 17.418 19.000 0.052 0.000 0.841 23 A HN 1.187 nan 8.150 nan 0.000 0.446 24 V N -2.254 117.633 119.914 -0.046 0.000 2.287 24 V HA -0.209 3.913 4.120 0.003 0.000 0.248 24 V C 2.244 178.337 176.094 -0.001 0.000 1.053 24 V CA 2.154 64.464 62.300 0.018 0.000 1.027 24 V CB -1.075 30.764 31.823 0.027 0.000 0.646 24 V HN 0.280 nan 8.190 nan 0.000 0.447 25 L N 0.544 121.719 121.223 -0.080 0.000 2.034 25 L HA 0.309 4.651 4.340 0.003 0.000 0.203 25 L C 2.593 179.472 176.870 0.014 0.000 1.074 25 L CA 2.176 56.977 54.840 -0.065 0.000 0.748 25 L CB -1.550 40.417 42.059 -0.153 0.000 0.905 25 L HN 0.438 nan 8.230 nan 0.000 0.439 26 A N -1.297 121.511 122.820 -0.019 0.000 2.109 26 A HA 0.383 4.704 4.320 0.003 0.000 0.220 26 A C 2.137 179.767 177.584 0.078 0.000 1.613 26 A CA 1.516 53.566 52.037 0.021 0.000 0.620 26 A CB -1.277 17.691 19.000 -0.054 0.000 1.212 26 A HN 0.338 nan 8.150 nan 0.000 0.508 27 A N -1.180 121.669 122.820 0.047 0.000 2.186 27 A HA -0.293 4.029 4.320 0.003 0.000 0.328 27 A C 2.017 179.635 177.584 0.056 0.000 4.918 27 A CA 3.056 55.135 52.037 0.069 0.000 1.011 27 A CB -1.972 17.093 19.000 0.109 0.000 0.565 27 A HN 1.907 nan 8.150 nan 0.000 0.439 28 G N -2.353 106.482 108.800 0.059 0.000 3.814 28 G HA2 0.448 4.409 3.960 0.003 0.000 0.293 28 G HA3 0.448 4.409 3.960 0.003 0.000 0.293 28 G C -0.006 174.924 174.900 0.050 0.000 1.243 28 G CA 0.237 45.352 45.100 0.025 0.000 1.053 28 G HN 0.613 nan 8.290 nan 0.000 0.562 29 F N 1.167 121.100 119.950 -0.027 0.000 2.602 29 F HA 0.238 4.766 4.527 0.002 0.000 0.367 29 F C -0.459 175.327 175.800 -0.024 0.000 1.126 29 F CA -1.293 56.693 58.000 -0.024 0.000 1.321 29 F CB 0.952 39.935 39.000 -0.028 0.000 1.094 29 F HN 0.071 nan 8.300 nan 0.000 0.594 30 P HA -0.332 nan 4.420 nan 0.000 0.224 30 P C 0.314 177.538 177.300 -0.127 0.000 1.031 30 P CA 2.764 65.603 63.100 -0.434 0.000 1.031 30 P CB 0.076 31.365 31.700 -0.684 0.000 0.742 31 E N -2.754 117.467 120.200 0.036 0.000 2.862 31 E HA 0.198 4.550 4.350 0.003 0.000 0.204 31 E C 0.444 177.127 176.600 0.139 0.000 0.966 31 E CA 0.020 56.466 56.400 0.076 0.000 1.257 31 E CB 0.182 29.906 29.700 0.040 0.000 1.053 31 E HN 0.076 nan 8.360 nan 0.000 0.487 32 L N -0.422 120.953 121.223 0.255 0.000 3.386 32 L HA 0.400 4.742 4.340 0.003 0.000 0.307 32 L C 1.074 178.013 176.870 0.115 0.000 1.235 32 L CA -0.417 54.511 54.840 0.147 0.000 1.056 32 L CB 1.014 43.131 42.059 0.097 0.000 1.453 32 L HN 0.074 nan 8.230 nan 0.000 0.615 33 G N 1.340 110.250 108.800 0.184 0.000 2.460 33 G HA2 -0.017 3.944 3.960 0.003 0.000 0.230 33 G HA3 -0.017 3.944 3.960 0.003 0.000 0.230 33 G C 1.124 176.052 174.900 0.048 0.000 1.248 33 G CA 0.105 45.284 45.100 0.130 0.000 0.863 33 G HN 0.450 nan 8.290 nan 0.000 0.549 34 I N 0.371 120.959 120.570 0.029 0.000 3.111 34 I HA 0.311 4.482 4.170 0.003 0.000 0.272 34 I C 1.346 177.482 176.117 0.033 0.000 1.268 34 I CA 0.406 61.715 61.300 0.015 0.000 1.467 34 I CB -0.855 37.142 38.000 -0.004 0.000 1.087 34 I HN 0.971 nan 8.210 nan 0.000 0.467 35 G N 1.183 110.000 108.800 0.028 0.000 2.749 35 G HA2 -0.312 3.649 3.960 0.003 0.000 0.242 35 G HA3 -0.312 3.649 3.960 0.003 0.000 0.242 35 G C -0.018 174.961 174.900 0.131 0.000 1.364 35 G CA 0.172 45.274 45.100 0.002 0.000 0.888 35 G HN 0.180 nan 8.290 nan 0.000 0.566 36 F N 0.719 120.687 119.950 0.030 0.000 2.161 36 F HA 0.004 4.532 4.527 0.002 0.000 0.300 36 F C 3.142 178.961 175.800 0.032 0.000 1.089 36 F CA 2.190 60.210 58.000 0.033 0.000 1.282 36 F CB -1.274 37.743 39.000 0.027 0.000 1.010 36 F HN 0.708 nan 8.300 nan 0.000 0.485 37 A N -0.023 122.934 122.820 0.230 0.000 1.930 37 A HA 0.011 4.333 4.320 0.003 0.000 0.217 37 A C 2.620 180.260 177.584 0.093 0.000 1.175 37 A CA 1.552 53.668 52.037 0.132 0.000 0.627 37 A CB -1.467 17.590 19.000 0.096 0.000 0.815 37 A HN 0.383 nan 8.150 nan 0.000 0.443 38 G N -0.298 108.553 108.800 0.085 0.000 2.421 38 G HA2 -0.143 3.819 3.960 0.003 0.000 0.216 38 G HA3 -0.143 3.819 3.960 0.003 0.000 0.216 38 G C 1.543 176.467 174.900 0.039 0.000 1.171 38 G CA 1.265 46.391 45.100 0.044 0.000 0.775 38 G HN 0.283 nan 8.290 nan 0.000 0.543 39 V N 1.818 121.783 119.914 0.085 0.000 2.231 39 V HA -0.224 3.897 4.120 0.003 0.000 0.248 39 V C 3.394 179.549 176.094 0.100 0.000 1.054 39 V CA 2.372 64.735 62.300 0.106 0.000 1.015 39 V CB -1.153 30.789 31.823 0.198 0.000 0.638 39 V HN 0.512 nan 8.190 nan 0.000 0.444 40 A N -0.410 122.454 122.820 0.074 0.000 1.915 40 A HA -0.308 4.013 4.320 0.003 0.000 0.220 40 A C 2.195 179.778 177.584 -0.002 0.000 1.198 40 A CA 2.665 54.707 52.037 0.009 0.000 0.647 40 A CB -0.757 18.283 19.000 0.067 0.000 0.825 40 A HN 0.499 nan 8.150 nan 0.000 0.456 41 L N -0.573 120.662 121.223 0.020 0.000 1.994 41 L HA -0.035 4.307 4.340 0.003 0.000 0.208 41 L C 2.761 179.621 176.870 -0.018 0.000 1.071 41 L CA 2.379 57.227 54.840 0.013 0.000 0.745 41 L CB -0.970 41.097 42.059 0.014 0.000 0.892 41 L HN 0.396 nan 8.230 nan 0.000 0.431 42 A N -0.510 122.277 122.820 -0.056 0.000 1.859 42 A HA -0.316 4.006 4.320 0.003 0.000 0.218 42 A C 2.193 179.660 177.584 -0.196 0.000 1.209 42 A CA 2.446 54.392 52.037 -0.151 0.000 0.639 42 A CB -1.478 17.393 19.000 -0.214 0.000 0.835 42 A HN 0.483 nan 8.150 nan 0.000 0.450 43 F N 0.078 119.843 119.950 -0.309 0.000 2.045 43 F HA -0.221 4.307 4.527 0.003 0.000 0.297 43 F C 2.725 178.394 175.800 -0.218 0.000 1.114 43 F CA 1.976 59.751 58.000 -0.375 0.000 1.207 43 F CB -0.980 37.529 39.000 -0.819 0.000 0.964 43 F HN 0.299 nan 8.300 nan 0.000 0.486 44 G N -0.178 108.646 108.800 0.040 0.000 2.459 44 G HA2 -0.251 3.710 3.960 0.003 0.000 0.217 44 G HA3 -0.251 3.710 3.960 0.003 0.000 0.217 44 G C 1.725 176.681 174.900 0.093 0.000 1.183 44 G CA 1.006 46.160 45.100 0.090 0.000 0.776 44 G HN 0.351 nan 8.290 nan 0.000 0.552 45 L N 1.332 122.583 121.223 0.048 0.000 2.189 45 L HA -0.174 4.167 4.340 0.003 0.000 0.214 45 L C 3.334 180.254 176.870 0.083 0.000 1.097 45 L CA 1.788 56.667 54.840 0.066 0.000 0.764 45 L CB -0.801 41.267 42.059 0.016 0.000 0.900 45 L HN 0.538 nan 8.230 nan 0.000 0.436 46 T N -3.225 111.322 114.554 -0.012 0.000 2.701 46 T HA -0.117 4.234 4.350 0.003 0.000 0.263 46 T C 1.773 176.590 174.700 0.194 0.000 1.040 46 T CA 1.306 63.405 62.100 -0.002 0.000 1.147 46 T CB -0.702 68.024 68.868 -0.236 0.000 0.865 46 T HN 0.096 nan 8.240 nan 0.000 0.426 47 V N 2.168 122.191 119.914 0.180 0.000 2.343 47 V HA -0.045 4.076 4.120 0.003 0.000 0.247 47 V C 2.694 178.954 176.094 0.276 0.000 1.051 47 V CA 1.755 64.228 62.300 0.288 0.000 1.036 47 V CB -1.074 30.965 31.823 0.359 0.000 0.654 47 V HN 0.512 nan 8.190 nan 0.000 0.451 48 L N 0.815 122.178 121.223 0.234 0.000 2.012 48 L HA -0.205 4.136 4.340 0.003 0.000 0.210 48 L C 2.716 179.787 176.870 0.335 0.000 1.073 48 L CA 2.554 57.537 54.840 0.238 0.000 0.748 48 L CB -0.602 41.610 42.059 0.255 0.000 0.891 48 L HN 0.598 nan 8.230 nan 0.000 0.431 49 T N -3.224 111.533 114.554 0.339 0.000 2.857 49 T HA -0.141 4.210 4.350 0.003 0.000 0.266 49 T C 1.856 176.716 174.700 0.267 0.000 1.048 49 T CA 1.062 63.375 62.100 0.355 0.000 1.139 49 T CB -0.280 68.820 68.868 0.386 0.000 0.874 49 T HN 0.164 nan 8.240 nan 0.000 0.455 50 M N 1.497 121.224 119.600 0.213 0.000 2.288 50 M HA 0.366 4.848 4.480 0.003 0.000 0.266 50 M C 2.784 179.254 176.300 0.285 0.000 1.072 50 M CA 0.833 56.182 55.300 0.082 0.000 1.132 50 M CB -1.586 30.832 32.600 -0.303 0.000 1.386 50 M HN 0.482 nan 8.290 nan 0.000 0.432 51 A N -0.101 122.922 122.820 0.338 0.000 1.883 51 A HA -0.190 4.131 4.320 0.003 0.000 0.217 51 A C 1.990 179.615 177.584 0.067 0.000 1.186 51 A CA 1.597 53.748 52.037 0.190 0.000 0.624 51 A CB -1.008 17.985 19.000 -0.011 0.000 0.822 51 A HN 0.354 nan 8.150 nan 0.000 0.444 52 F N 0.102 120.136 119.950 0.141 0.000 2.102 52 F HA -0.076 4.452 4.527 0.002 0.000 0.298 52 F C 2.809 178.687 175.800 0.130 0.000 1.105 52 F CA 0.898 58.963 58.000 0.109 0.000 1.239 52 F CB -0.785 38.258 39.000 0.071 0.000 0.991 52 F HN 0.268 nan 8.300 nan 0.000 0.474 53 A N -0.052 122.925 122.820 0.263 0.000 1.835 53 A HA -0.148 4.174 4.320 0.003 0.000 0.215 53 A C 2.015 179.625 177.584 0.042 0.000 1.199 53 A CA 2.840 54.955 52.037 0.130 0.000 0.615 53 A CB -1.180 17.812 19.000 -0.013 0.000 0.838 53 A HN 0.314 nan 8.150 nan 0.000 0.444 54 V N -3.511 116.380 119.914 -0.038 0.000 3.477 54 V HA 0.436 4.558 4.120 0.003 0.000 0.297 54 V C 1.831 177.790 176.094 -0.225 0.000 1.433 54 V CA 0.710 62.860 62.300 -0.250 0.000 1.052 54 V CB -0.520 31.254 31.823 -0.082 0.000 0.895 54 V HN 0.442 nan 8.190 nan 0.000 0.438 55 G N 2.226 111.003 108.800 -0.038 0.000 2.469 55 G HA2 -0.328 3.634 3.960 0.003 0.000 0.219 55 G HA3 -0.328 3.634 3.960 0.003 0.000 0.219 55 G C 1.171 176.043 174.900 -0.047 0.000 1.150 55 G CA 1.606 46.692 45.100 -0.023 0.000 0.763 55 G HN 1.011 nan 8.290 nan 0.000 0.561 56 H N -0.522 118.572 119.070 0.039 0.000 2.606 56 H HA 0.409 4.967 4.556 0.003 0.000 0.283 56 H C 1.396 176.744 175.328 0.033 0.000 1.084 56 H CA 0.370 56.437 56.048 0.031 0.000 1.191 56 H CB -0.285 29.498 29.762 0.034 0.000 1.289 56 H HN 0.439 nan 8.280 nan 0.000 0.628 57 I N -1.282 119.175 120.570 -0.189 0.000 4.317 57 I HA 0.006 4.178 4.170 0.003 0.000 0.289 57 I C 1.311 177.410 176.117 -0.030 0.000 1.164 57 I CA 0.729 61.962 61.300 -0.113 0.000 1.312 57 I CB 0.341 38.207 38.000 -0.224 0.000 1.569 57 I HN 0.375 nan 8.210 nan 0.000 0.450 58 S N -0.223 115.447 115.700 -0.049 0.000 2.578 58 S HA 0.411 4.883 4.470 0.003 0.000 0.228 58 S C 1.390 176.013 174.600 0.039 0.000 1.022 58 S CA 0.465 58.670 58.200 0.008 0.000 0.967 58 S CB 1.356 64.469 63.200 -0.147 0.000 0.914 58 S HN 0.562 nan 8.310 nan 0.000 0.515 59 G N 1.138 109.935 108.800 -0.004 0.000 2.176 59 G HA2 0.096 4.057 3.960 0.003 0.000 0.232 59 G HA3 0.096 4.057 3.960 0.003 0.000 0.232 59 G C 0.878 175.766 174.900 -0.019 0.000 0.986 59 G CA -0.061 45.064 45.100 0.043 0.000 0.643 59 G HN 1.783 nan 8.290 nan 0.000 0.522 60 G N -0.419 108.226 108.800 -0.258 0.000 2.372 60 G HA2 -0.274 3.687 3.960 0.003 0.000 0.290 60 G HA3 -0.274 3.687 3.960 0.003 0.000 0.290 60 G C 0.686 175.032 174.900 -0.924 0.000 0.965 60 G CA 1.477 46.095 45.100 -0.804 0.000 1.263 60 G HN 0.975 nan 8.290 nan 0.000 0.498 61 H N -0.192 118.288 119.070 -0.984 0.000 2.273 61 H HA 0.176 4.734 4.556 0.003 0.000 0.317 61 H C 1.772 176.857 175.328 -0.405 0.000 1.062 61 H CA 0.354 56.083 56.048 -0.532 0.000 1.419 61 H CB 0.162 29.776 29.762 -0.246 0.000 1.442 61 H HN 0.678 nan 8.280 nan 0.000 0.542 62 F N -0.009 120.066 119.950 0.209 0.000 2.953 62 F HA -0.238 4.290 4.527 0.002 0.000 0.292 62 F C 0.110 175.998 175.800 0.145 0.000 0.747 62 F CA 0.185 58.274 58.000 0.147 0.000 1.222 62 F CB -1.428 37.666 39.000 0.158 0.000 1.457 62 F HN 0.289 nan 8.300 nan 0.000 0.383 63 N N -0.496 118.360 118.700 0.259 0.000 2.578 63 N HA 0.268 5.009 4.740 0.003 0.000 0.282 63 N C -2.197 173.384 175.510 0.119 0.000 1.119 63 N CA -1.752 51.403 53.050 0.175 0.000 0.948 63 N CB 2.110 40.725 38.487 0.213 0.000 1.546 63 N HN -0.377 nan 8.380 nan 0.000 0.525 64 P HA -0.099 nan 4.420 nan 0.000 0.215 64 P C 0.903 178.252 177.300 0.082 0.000 1.157 64 P CA 1.890 65.046 63.100 0.093 0.000 0.874 64 P CB 0.289 32.011 31.700 0.037 0.000 0.790 65 A N -1.148 121.695 122.820 0.039 0.000 2.121 65 A HA -0.077 4.244 4.320 0.003 0.000 0.218 65 A C 2.126 179.748 177.584 0.064 0.000 1.154 65 A CA 1.212 53.286 52.037 0.062 0.000 0.679 65 A CB -1.347 17.674 19.000 0.035 0.000 0.795 65 A HN 0.076 nan 8.150 nan 0.000 0.458 66 V N -0.988 118.948 119.914 0.036 0.000 3.052 66 V HA -0.076 4.045 4.120 0.003 0.000 0.254 66 V C 2.422 178.354 176.094 -0.268 0.000 1.100 66 V CA 2.048 64.294 62.300 -0.089 0.000 1.112 66 V CB -0.271 31.497 31.823 -0.092 0.000 0.738 66 V HN 0.584 nan 8.190 nan 0.000 0.469 67 T N 0.343 114.820 114.554 -0.127 0.000 2.866 67 T HA 0.056 4.408 4.350 0.003 0.000 0.250 67 T C 1.924 176.634 174.700 0.016 0.000 1.033 67 T CA 0.838 62.833 62.100 -0.174 0.000 1.145 67 T CB -0.058 68.812 68.868 0.004 0.000 0.866 67 T HN 0.149 nan 8.240 nan 0.000 0.434 68 I N 2.062 122.706 120.570 0.123 0.000 2.208 68 I HA -0.111 4.061 4.170 0.003 0.000 0.245 68 I C 2.790 179.127 176.117 0.367 0.000 1.097 68 I CA 1.514 62.973 61.300 0.264 0.000 1.363 68 I CB -1.937 36.187 38.000 0.206 0.000 1.051 68 I HN 0.306 nan 8.210 nan 0.000 0.413 69 G N 1.214 110.128 108.800 0.191 0.000 2.433 69 G HA2 -0.177 3.784 3.960 0.003 0.000 0.216 69 G HA3 -0.177 3.784 3.960 0.003 0.000 0.216 69 G C 1.836 176.860 174.900 0.206 0.000 1.186 69 G CA 0.298 45.501 45.100 0.172 0.000 0.779 69 G HN 0.310 nan 8.290 nan 0.000 0.543 70 L N -0.905 120.350 121.223 0.053 0.000 2.127 70 L HA -0.099 4.242 4.340 0.003 0.000 0.211 70 L C 2.593 179.540 176.870 0.129 0.000 1.089 70 L CA 1.413 56.208 54.840 -0.074 0.000 0.757 70 L CB -0.319 41.551 42.059 -0.315 0.000 0.899 70 L HN 0.553 nan 8.230 nan 0.000 0.434 71 W N 0.841 122.207 121.300 0.111 0.000 2.380 71 W HA -0.203 4.458 4.660 0.002 0.000 0.317 71 W C 2.542 179.132 176.519 0.118 0.000 1.196 71 W CA 1.615 59.055 57.345 0.158 0.000 1.307 71 W CB -0.458 29.107 29.460 0.174 0.000 1.157 71 W HN 0.059 nan 8.180 nan 0.000 0.483 72 A N 0.962 123.598 122.820 -0.306 0.000 1.940 72 A HA -0.089 4.233 4.320 0.003 0.000 0.219 72 A C 2.222 179.616 177.584 -0.317 0.000 1.176 72 A CA 2.111 53.780 52.037 -0.613 0.000 0.631 72 A CB -1.727 17.180 19.000 -0.155 0.000 0.814 72 A HN 0.525 nan 8.150 nan 0.000 0.446 73 G N -1.595 107.198 108.800 -0.013 0.000 2.443 73 G HA2 0.287 4.249 3.960 0.003 0.000 0.219 73 G HA3 0.287 4.249 3.960 0.003 0.000 0.219 73 G C 1.201 176.145 174.900 0.073 0.000 1.131 73 G CA 0.733 45.956 45.100 0.206 0.000 0.775 73 G HN 1.772 nan 8.290 nan 0.000 0.547 74 G N -0.640 108.123 108.800 -0.061 0.000 2.207 74 G HA2 -0.174 3.788 3.960 0.003 0.000 0.216 74 G HA3 -0.174 3.788 3.960 0.003 0.000 0.216 74 G C 0.976 175.863 174.900 -0.021 0.000 1.053 74 G CA 0.296 45.343 45.100 -0.088 0.000 0.764 74 G HN 0.408 nan 8.290 nan 0.000 0.495 75 R N -1.313 119.184 120.500 -0.004 0.000 2.369 75 R HA 0.327 4.668 4.340 0.003 0.000 0.210 75 R C 0.397 176.753 176.300 0.094 0.000 0.881 75 R CA 0.008 56.099 56.100 -0.015 0.000 1.031 75 R CB 0.411 30.615 30.300 -0.161 0.000 1.184 75 R HN 0.465 nan 8.270 nan 0.000 0.581 76 F N 4.101 124.032 119.950 -0.031 0.000 2.495 76 F HA 0.453 4.982 4.527 0.003 0.000 0.327 76 F C -2.072 173.797 175.800 0.115 0.000 1.103 76 F CA -2.554 55.461 58.000 0.024 0.000 0.949 76 F CB 1.875 40.903 39.000 0.048 0.000 1.142 76 F HN -0.176 nan 8.300 nan 0.000 0.457 77 P HA 0.072 nan 4.420 nan 0.000 0.271 77 P C -0.207 177.012 177.300 -0.135 0.000 1.220 77 P CA 0.118 63.054 63.100 -0.273 0.000 0.768 77 P CB 1.452 32.921 31.700 -0.386 0.000 0.848 78 A N 5.018 127.935 122.820 0.163 0.000 2.024 78 A HA -0.228 4.093 4.320 0.003 0.000 0.220 78 A C 1.979 179.526 177.584 -0.061 0.000 1.164 78 A CA 1.519 53.591 52.037 0.059 0.000 0.643 78 A CB -0.869 18.207 19.000 0.127 0.000 0.806 78 A HN 0.579 nan 8.150 nan 0.000 0.451 79 K N 0.164 120.525 120.400 -0.066 0.000 1.987 79 K HA -0.201 4.120 4.320 0.003 0.000 0.216 79 K C 1.425 177.995 176.600 -0.050 0.000 1.051 79 K CA 1.729 57.978 56.287 -0.063 0.000 0.942 79 K CB -0.424 32.034 32.500 -0.071 0.000 0.722 79 K HN 0.622 nan 8.250 nan 0.000 0.444 80 E N 1.350 121.474 120.200 -0.127 0.000 2.526 80 E HA -0.051 4.301 4.350 0.003 0.000 0.198 80 E C 1.681 178.423 176.600 0.236 0.000 1.091 80 E CA -0.004 56.394 56.400 -0.003 0.000 0.880 80 E CB -0.065 29.530 29.700 -0.174 0.000 0.873 80 E HN 0.091 nan 8.360 nan 0.000 0.527 81 V N 0.847 120.884 119.914 0.205 0.000 2.221 81 V HA -0.257 3.864 4.120 0.003 0.000 0.240 81 V C 2.235 178.446 176.094 0.195 0.000 1.041 81 V CA 1.728 64.183 62.300 0.258 0.000 0.991 81 V CB -0.561 31.300 31.823 0.064 0.000 0.634 81 V HN 0.264 nan 8.190 nan 0.000 0.450 82 V N 0.974 120.949 119.914 0.102 0.000 2.439 82 V HA -0.250 3.871 4.120 0.003 0.000 0.253 82 V C 2.301 178.481 176.094 0.143 0.000 1.074 82 V CA 2.653 65.011 62.300 0.096 0.000 1.076 82 V CB -0.982 30.866 31.823 0.042 0.000 0.664 82 V HN 0.605 nan 8.190 nan 0.000 0.461 83 G N -1.921 106.986 108.800 0.179 0.000 2.433 83 G HA2 -0.271 3.691 3.960 0.003 0.000 0.216 83 G HA3 -0.271 3.691 3.960 0.003 0.000 0.216 83 G C 1.343 176.375 174.900 0.220 0.000 1.186 83 G CA 1.156 46.367 45.100 0.185 0.000 0.779 83 G HN 0.548 nan 8.290 nan 0.000 0.543 84 Y N 0.915 121.262 120.300 0.077 0.000 2.014 84 Y HA -0.195 4.356 4.550 0.002 0.000 0.270 84 Y C 3.220 179.150 175.900 0.050 0.000 1.145 84 Y CA 1.226 59.343 58.100 0.029 0.000 1.106 84 Y CB -1.002 37.440 38.460 -0.030 0.000 0.968 84 Y HN 0.014 nan 8.280 nan 0.000 0.484 85 V N 0.192 120.264 119.914 0.264 0.000 2.277 85 V HA -0.396 3.726 4.120 0.003 0.000 0.253 85 V C 2.340 178.545 176.094 0.184 0.000 1.067 85 V CA 1.841 64.273 62.300 0.221 0.000 1.047 85 V CB -0.915 31.053 31.823 0.241 0.000 0.649 85 V HN 0.349 nan 8.190 nan 0.000 0.447 86 I N 0.514 121.172 120.570 0.145 0.000 2.069 86 I HA -0.298 3.874 4.170 0.003 0.000 0.237 86 I C 2.779 178.945 176.117 0.081 0.000 1.053 86 I CA 2.279 63.644 61.300 0.109 0.000 1.311 86 I CB -1.779 36.267 38.000 0.076 0.000 1.030 86 I HN 0.359 nan 8.210 nan 0.000 0.398 87 A N 0.290 123.131 122.820 0.036 0.000 1.917 87 A HA -0.276 4.046 4.320 0.003 0.000 0.219 87 A C 2.227 179.819 177.584 0.013 0.000 1.182 87 A CA 1.937 53.960 52.037 -0.024 0.000 0.633 87 A CB -0.770 18.157 19.000 -0.122 0.000 0.819 87 A HN 0.624 nan 8.150 nan 0.000 0.448 88 Q N -0.674 119.164 119.800 0.062 0.000 2.050 88 Q HA -0.114 4.227 4.340 0.003 0.000 0.202 88 Q C 2.168 178.244 176.000 0.127 0.000 0.980 88 Q CA 1.696 57.566 55.803 0.112 0.000 0.840 88 Q CB -0.414 28.413 28.738 0.149 0.000 0.898 88 Q HN 0.524 nan 8.270 nan 0.000 0.424 89 V N 0.474 120.478 119.914 0.150 0.000 2.379 89 V HA -0.194 3.927 4.120 0.003 0.000 0.245 89 V C 2.299 178.479 176.094 0.142 0.000 1.044 89 V CA 1.150 63.555 62.300 0.175 0.000 1.036 89 V CB -0.453 31.519 31.823 0.247 0.000 0.664 89 V HN 0.147 nan 8.190 nan 0.000 0.453 90 V N 1.252 121.230 119.914 0.107 0.000 2.214 90 V HA -0.230 3.891 4.120 0.003 0.000 0.244 90 V C 2.762 178.911 176.094 0.091 0.000 1.045 90 V CA 2.451 64.802 62.300 0.084 0.000 0.993 90 V CB -1.738 30.106 31.823 0.035 0.000 0.633 90 V HN 0.570 nan 8.190 nan 0.000 0.449 91 G N -0.164 108.670 108.800 0.057 0.000 2.550 91 G HA2 -0.252 3.710 3.960 0.003 0.000 0.222 91 G HA3 -0.252 3.710 3.960 0.003 0.000 0.222 91 G C 1.528 176.552 174.900 0.207 0.000 1.113 91 G CA 1.335 46.493 45.100 0.097 0.000 0.748 91 G HN 0.672 nan 8.290 nan 0.000 0.585 92 G N 0.978 109.865 108.800 0.145 0.000 2.414 92 G HA2 -0.129 3.832 3.960 0.003 0.000 0.215 92 G HA3 -0.129 3.832 3.960 0.003 0.000 0.215 92 G C 1.751 176.712 174.900 0.103 0.000 1.188 92 G CA 0.754 45.917 45.100 0.104 0.000 0.783 92 G HN 0.444 nan 8.290 nan 0.000 0.537 93 I N 0.880 121.544 120.570 0.156 0.000 2.335 93 I HA -0.168 4.003 4.170 0.003 0.000 0.251 93 I C 2.616 178.865 176.117 0.219 0.000 1.129 93 I CA 0.514 61.947 61.300 0.221 0.000 1.402 93 I CB -0.133 38.017 38.000 0.250 0.000 1.069 93 I HN 0.031 nan 8.210 nan 0.000 0.424 94 V N 0.757 120.802 119.914 0.220 0.000 2.667 94 V HA -0.175 3.947 4.120 0.003 0.000 0.252 94 V C 2.574 178.856 176.094 0.313 0.000 1.065 94 V CA 1.620 64.079 62.300 0.265 0.000 1.083 94 V CB -0.965 31.003 31.823 0.242 0.000 0.692 94 V HN 0.460 nan 8.190 nan 0.000 0.468 95 A N 0.410 123.331 122.820 0.169 0.000 1.874 95 A HA 0.114 4.436 4.320 0.003 0.000 0.214 95 A C 2.421 179.963 177.584 -0.071 0.000 1.189 95 A CA 1.461 53.375 52.037 -0.205 0.000 0.615 95 A CB -0.765 17.872 19.000 -0.605 0.000 0.830 95 A HN 0.517 nan 8.150 nan 0.000 0.443 96 A N -0.064 122.662 122.820 -0.157 0.000 2.024 96 A HA 0.150 4.472 4.320 0.003 0.000 0.220 96 A C 2.385 179.624 177.584 -0.575 0.000 1.164 96 A CA 2.035 53.868 52.037 -0.340 0.000 0.643 96 A CB -0.790 18.003 19.000 -0.344 0.000 0.806 96 A HN 0.946 nan 8.150 nan 0.000 0.451 97 A N -0.281 122.297 122.820 -0.403 0.000 1.872 97 A HA 0.050 4.372 4.320 0.003 0.000 0.214 97 A C 2.139 179.789 177.584 0.111 0.000 1.187 97 A CA 1.316 53.263 52.037 -0.149 0.000 0.614 97 A CB -0.556 18.615 19.000 0.285 0.000 0.826 97 A HN 0.442 nan 8.150 nan 0.000 0.442 98 L N -0.958 120.370 121.223 0.174 0.000 2.083 98 L HA -0.160 4.182 4.340 0.003 0.000 0.209 98 L C 2.569 179.578 176.870 0.233 0.000 1.083 98 L CA 1.054 56.048 54.840 0.257 0.000 0.752 98 L CB -0.461 41.811 42.059 0.355 0.000 0.899 98 L HN 0.461 nan 8.230 nan 0.000 0.433 99 L N -0.832 120.484 121.223 0.154 0.000 1.994 99 L HA -0.275 4.066 4.340 0.003 0.000 0.208 99 L C 2.474 179.348 176.870 0.006 0.000 1.071 99 L CA 1.778 56.589 54.840 -0.049 0.000 0.745 99 L CB -0.808 41.117 42.059 -0.223 0.000 0.892 99 L HN 0.163 nan 8.230 nan 0.000 0.431 100 Y N -0.322 119.995 120.300 0.029 0.000 2.040 100 Y HA -0.370 4.181 4.550 0.003 0.000 0.275 100 Y C 2.455 178.296 175.900 -0.098 0.000 1.171 100 Y CA 2.444 60.491 58.100 -0.090 0.000 1.123 100 Y CB -0.593 37.809 38.460 -0.096 0.000 0.963 100 Y HN 0.306 nan 8.280 nan 0.000 0.493 101 L N 0.405 121.725 121.223 0.161 0.000 2.043 101 L HA -0.246 4.096 4.340 0.003 0.000 0.212 101 L C 2.177 179.008 176.870 -0.064 0.000 1.075 101 L CA 2.036 56.939 54.840 0.105 0.000 0.752 101 L CB -0.745 41.420 42.059 0.176 0.000 0.891 101 L HN 0.431 nan 8.230 nan 0.000 0.432 102 I N -0.589 119.930 120.570 -0.084 0.000 2.252 102 I HA -0.229 3.943 4.170 0.003 0.000 0.245 102 I C 2.568 178.518 176.117 -0.279 0.000 1.102 102 I CA 1.064 62.290 61.300 -0.124 0.000 1.385 102 I CB -0.681 37.266 38.000 -0.088 0.000 1.064 102 I HN 0.349 nan 8.210 nan 0.000 0.414 103 A N 0.072 122.591 122.820 -0.502 0.000 2.019 103 A HA -0.146 4.175 4.320 0.003 0.000 0.219 103 A C 2.352 179.331 177.584 -1.009 0.000 1.164 103 A CA 1.810 53.302 52.037 -0.908 0.000 0.644 103 A CB -0.543 17.577 19.000 -1.465 0.000 0.805 103 A HN 0.392 nan 8.150 nan 0.000 0.449 104 S N -0.385 114.897 115.700 -0.697 0.000 2.561 104 S HA 0.079 4.550 4.470 0.003 0.000 0.225 104 S C 1.787 176.335 174.600 -0.086 0.000 0.977 104 S CA 0.510 58.592 58.200 -0.196 0.000 0.926 104 S CB -0.132 62.996 63.200 -0.120 0.000 0.769 104 S HN 0.739 nan 8.310 nan 0.000 0.533 105 G N 1.487 110.206 108.800 -0.135 0.000 2.484 105 G HA2 -0.084 3.877 3.960 0.003 0.000 0.218 105 G HA3 -0.084 3.877 3.960 0.003 0.000 0.218 105 G C 0.475 175.356 174.900 -0.031 0.000 1.130 105 G CA 0.135 45.200 45.100 -0.059 0.000 0.784 105 G HN 0.412 nan 8.290 nan 0.000 0.543 106 K N 1.069 121.443 120.400 -0.043 0.000 2.183 106 K HA 0.330 4.652 4.320 0.003 0.000 0.274 106 K C -0.394 176.232 176.600 0.042 0.000 1.009 106 K CA -0.483 55.805 56.287 0.002 0.000 0.888 106 K CB 0.898 33.399 32.500 0.002 0.000 1.078 106 K HN -0.048 nan 8.250 nan 0.000 0.459 107 T N 2.556 117.132 114.554 0.037 0.000 2.829 107 T HA 0.274 4.626 4.350 0.003 0.000 0.293 107 T C 0.928 175.657 174.700 0.049 0.000 0.970 107 T CA 1.411 63.535 62.100 0.041 0.000 1.168 107 T CB -0.186 68.697 68.868 0.025 0.000 0.911 107 T HN 0.888 nan 8.240 nan 0.000 0.535 108 G N 4.334 113.170 108.800 0.060 0.000 2.380 108 G HA2 -0.181 3.780 3.960 0.003 0.000 0.197 108 G HA3 -0.181 3.780 3.960 0.003 0.000 0.197 108 G C 0.045 174.988 174.900 0.071 0.000 1.001 108 G CA -0.189 44.940 45.100 0.049 0.000 0.668 108 G HN 0.814 nan 8.290 nan 0.000 0.483 109 F N 2.652 122.575 119.950 -0.045 0.000 2.628 109 F HA 0.499 5.027 4.527 0.002 0.000 0.346 109 F C 0.135 175.894 175.800 -0.067 0.000 1.188 109 F CA 0.508 58.468 58.000 -0.066 0.000 1.376 109 F CB 0.738 39.665 39.000 -0.122 0.000 1.104 109 F HN 0.135 nan 8.300 nan 0.000 0.616 110 D N 3.143 122.706 120.400 -1.394 0.000 2.484 110 D HA 0.249 4.890 4.640 0.003 0.000 0.206 110 D C 0.118 175.734 176.300 -1.140 0.000 1.322 110 D CA 0.209 53.588 54.000 -1.034 0.000 0.913 110 D CB 1.552 42.117 40.800 -0.393 0.000 1.559 110 D HN 0.741 nan 8.370 nan 0.000 0.565 111 A N 3.211 125.388 122.820 -1.072 0.000 1.873 111 A HA 0.154 4.475 4.320 0.003 0.000 0.218 111 A C 1.397 178.912 177.584 -0.115 0.000 1.193 111 A CA 2.021 53.780 52.037 -0.462 0.000 0.629 111 A CB -0.484 18.469 19.000 -0.077 0.000 0.826 111 A HN 0.638 nan 8.150 nan 0.000 0.447 112 A N -3.037 119.726 122.820 -0.096 0.000 2.251 112 A HA 0.564 4.886 4.320 0.003 0.000 0.278 112 A C 1.729 179.332 177.584 0.031 0.000 1.206 112 A CA 0.781 52.819 52.037 0.001 0.000 0.822 112 A CB -0.425 18.575 19.000 -0.001 0.000 1.187 112 A HN 2.316 nan 8.150 nan 0.000 0.504 113 A N -1.262 121.636 122.820 0.131 0.000 1.738 113 A HA -0.328 3.993 4.320 0.003 0.000 0.336 113 A C 2.376 180.062 177.584 0.171 0.000 1.830 113 A CA 3.821 55.937 52.037 0.132 0.000 1.071 113 A CB -2.524 16.497 19.000 0.035 0.000 1.468 113 A HN 2.478 nan 8.150 nan 0.000 0.710 114 S N -0.236 115.527 115.700 0.105 0.000 2.407 114 S HA 0.212 4.684 4.470 0.003 0.000 0.235 114 S C 2.668 177.423 174.600 0.258 0.000 1.036 114 S CA 2.556 60.849 58.200 0.155 0.000 1.013 114 S CB -0.670 62.611 63.200 0.134 0.000 0.820 114 S HN 2.836 nan 8.310 nan 0.000 0.476 115 G N 0.420 109.402 108.800 0.302 0.000 2.254 115 G HA2 -0.287 3.675 3.960 0.003 0.000 0.225 115 G HA3 -0.287 3.675 3.960 0.003 0.000 0.225 115 G C 0.423 175.521 174.900 0.330 0.000 1.003 115 G CA -0.130 45.206 45.100 0.393 0.000 0.622 115 G HN 1.220 nan 8.290 nan 0.000 0.507 116 F N 0.012 120.053 119.950 0.152 0.000 3.004 116 F HA -0.083 4.446 4.527 0.003 0.000 0.264 116 F C 1.617 177.479 175.800 0.104 0.000 0.979 116 F CA 1.535 59.633 58.000 0.162 0.000 0.896 116 F CB -0.976 38.137 39.000 0.188 0.000 0.813 116 F HN 2.190 nan 8.300 nan 0.000 0.804 117 A N 0.307 123.173 122.820 0.076 0.000 2.798 117 A HA -0.274 4.047 4.320 0.003 0.000 0.282 117 A C 0.889 178.444 177.584 -0.049 0.000 1.464 117 A CA 1.354 53.381 52.037 -0.017 0.000 0.844 117 A CB -1.957 16.961 19.000 -0.137 0.000 1.006 117 A HN 0.805 nan 8.150 nan 0.000 0.577 118 S N -0.120 115.577 115.700 -0.005 0.000 2.624 118 S HA 0.484 4.956 4.470 0.003 0.000 0.263 118 S C 0.418 174.999 174.600 -0.032 0.000 1.287 118 S CA -0.215 57.932 58.200 -0.089 0.000 0.990 118 S CB 0.525 63.576 63.200 -0.249 0.000 0.950 118 S HN 0.656 nan 8.310 nan 0.000 0.561 119 N N -0.144 118.423 118.700 -0.222 0.000 2.487 119 N HA 0.747 5.488 4.740 0.003 0.000 0.292 119 N C 0.040 175.517 175.510 -0.054 0.000 1.108 119 N CA -0.412 52.389 53.050 -0.415 0.000 0.956 119 N CB 1.405 39.123 38.487 -1.283 0.000 1.176 119 N HN 0.760 nan 8.380 nan 0.000 0.484 120 G N -0.358 108.566 108.800 0.205 0.000 2.608 120 G HA2 0.548 4.509 3.960 0.003 0.000 0.291 120 G HA3 0.548 4.509 3.960 0.003 0.000 0.291 120 G C -2.169 172.993 174.900 0.437 0.000 1.425 120 G CA -0.758 44.641 45.100 0.498 0.000 0.787 120 G HN 0.540 nan 8.290 nan 0.000 0.484 121 Y N -1.443 118.947 120.300 0.149 0.000 2.386 121 Y HA 0.678 5.230 4.550 0.002 0.000 0.334 121 Y C 0.387 176.263 175.900 -0.039 0.000 1.002 121 Y CA -1.320 56.781 58.100 0.002 0.000 1.068 121 Y CB 1.365 39.693 38.460 -0.221 0.000 1.203 121 Y HN 1.956 nan 8.280 nan 0.000 0.443 122 G N 3.448 112.274 108.800 0.043 0.000 3.255 122 G HA2 -0.053 3.909 3.960 0.003 0.000 0.673 122 G HA3 -0.053 3.909 3.960 0.003 0.000 0.673 122 G C 0.198 174.939 174.900 -0.265 0.000 0.995 122 G CA 0.452 45.512 45.100 -0.066 0.000 0.988 122 G HN 1.113 nan 8.290 nan 0.000 0.540 123 E N 0.177 120.176 120.200 -0.334 0.000 4.205 123 E HA -0.269 4.082 4.350 0.003 0.000 0.310 123 E C 0.919 176.875 176.600 -1.074 0.000 0.654 123 E CA 2.389 58.425 56.400 -0.607 0.000 1.279 123 E CB -0.917 28.417 29.700 -0.611 0.000 1.720 123 E HN 1.059 nan 8.360 nan 0.000 0.403 124 H N -1.710 117.085 119.070 -0.458 0.000 3.182 124 H HA 0.266 4.824 4.556 0.003 0.000 0.254 124 H C -0.085 175.051 175.328 -0.320 0.000 1.197 124 H CA 0.505 56.135 56.048 -0.697 0.000 1.061 124 H CB 0.702 29.692 29.762 -1.288 0.000 1.722 124 H HN 0.018 nan 8.280 nan 0.000 0.662 125 S N 2.291 117.937 115.700 -0.090 0.000 2.438 125 S HA 0.220 4.692 4.470 0.003 0.000 0.293 125 S C -1.614 173.025 174.600 0.066 0.000 1.141 125 S CA -1.336 56.901 58.200 0.061 0.000 1.080 125 S CB 1.564 64.858 63.200 0.156 0.000 0.978 125 S HN -0.114 nan 8.310 nan 0.000 0.479 126 P HA -0.136 nan 4.420 nan 0.000 0.219 126 P C 1.178 178.572 177.300 0.157 0.000 1.158 126 P CA 1.815 64.988 63.100 0.122 0.000 0.895 126 P CB -0.028 31.728 31.700 0.093 0.000 0.792 127 G N -2.954 105.990 108.800 0.240 0.000 3.088 127 G HA2 0.326 4.287 3.960 0.003 0.000 0.217 127 G HA3 0.326 4.287 3.960 0.003 0.000 0.217 127 G C 0.736 175.652 174.900 0.027 0.000 1.159 127 G CA 0.307 45.548 45.100 0.234 0.000 0.760 127 G HN 0.486 nan 8.290 nan 0.000 0.550 128 G N -0.514 108.322 108.800 0.060 0.000 2.289 128 G HA2 -0.285 3.677 3.960 0.003 0.000 0.280 128 G HA3 -0.285 3.677 3.960 0.003 0.000 0.280 128 G C 0.006 174.828 174.900 -0.131 0.000 1.089 128 G CA -0.163 44.898 45.100 -0.065 0.000 0.939 128 G HN 0.429 nan 8.290 nan 0.000 0.499 129 Y N 0.631 120.922 120.300 -0.015 0.000 2.334 129 Y HA 0.542 5.093 4.550 0.002 0.000 0.325 129 Y C 1.550 177.456 175.900 0.010 0.000 1.308 129 Y CA 0.147 58.247 58.100 -0.001 0.000 1.389 129 Y CB 0.849 39.313 38.460 0.007 0.000 1.328 129 Y HN 0.490 nan 8.280 nan 0.000 0.532 130 S N 0.727 116.525 115.700 0.163 0.000 2.624 130 S HA 0.066 4.538 4.470 0.003 0.000 0.263 130 S C 0.981 175.642 174.600 0.102 0.000 1.287 130 S CA -0.657 57.605 58.200 0.104 0.000 0.990 130 S CB 0.657 63.898 63.200 0.068 0.000 0.950 130 S HN 0.931 nan 8.310 nan 0.000 0.561 131 M N 0.730 120.364 119.600 0.056 0.000 2.200 131 M HA -0.016 4.466 4.480 0.003 0.000 0.265 131 M C 1.814 178.022 176.300 -0.152 0.000 1.066 131 M CA 1.181 56.364 55.300 -0.196 0.000 1.127 131 M CB -0.330 32.110 32.600 -0.266 0.000 1.379 131 M HN 0.780 nan 8.290 nan 0.000 0.420 132 L N -0.118 121.089 121.223 -0.027 0.000 1.990 132 L HA -0.213 4.129 4.340 0.003 0.000 0.213 132 L C 2.179 179.064 176.870 0.026 0.000 1.072 132 L CA 2.253 57.100 54.840 0.012 0.000 0.755 132 L CB -1.101 40.976 42.059 0.030 0.000 0.889 132 L HN 0.375 nan 8.230 nan 0.000 0.432 133 S N 0.221 115.951 115.700 0.051 0.000 2.353 133 S HA -0.188 4.284 4.470 0.003 0.000 0.222 133 S C 2.128 176.743 174.600 0.025 0.000 1.035 133 S CA 1.396 59.633 58.200 0.061 0.000 1.025 133 S CB -0.476 62.820 63.200 0.159 0.000 0.902 133 S HN 0.687 nan 8.310 nan 0.000 0.440 134 A N 1.668 124.504 122.820 0.026 0.000 1.884 134 A HA -0.173 4.148 4.320 0.003 0.000 0.219 134 A C 2.155 179.803 177.584 0.107 0.000 1.197 134 A CA 1.967 54.023 52.037 0.030 0.000 0.637 134 A CB -1.007 17.947 19.000 -0.077 0.000 0.827 134 A HN 0.446 nan 8.150 nan 0.000 0.450 135 L N 0.172 121.485 121.223 0.150 0.000 1.955 135 L HA -0.162 4.179 4.340 0.003 0.000 0.213 135 L C 2.379 179.267 176.870 0.029 0.000 1.072 135 L CA 2.556 57.507 54.840 0.185 0.000 0.755 135 L CB -0.934 41.213 42.059 0.146 0.000 0.888 135 L HN 0.181 nan 8.230 nan 0.000 0.432 136 V N -0.778 119.146 119.914 0.018 0.000 2.252 136 V HA -0.325 3.796 4.120 0.003 0.000 0.249 136 V C 2.623 178.704 176.094 -0.022 0.000 1.056 136 V CA 1.972 64.269 62.300 -0.005 0.000 1.022 136 V CB -1.068 30.756 31.823 0.002 0.000 0.641 136 V HN 0.504 nan 8.190 nan 0.000 0.445 137 V N -0.444 119.453 119.914 -0.028 0.000 2.343 137 V HA -0.197 3.924 4.120 0.003 0.000 0.247 137 V C 2.653 178.713 176.094 -0.058 0.000 1.051 137 V CA 2.097 64.363 62.300 -0.056 0.000 1.036 137 V CB -0.362 31.404 31.823 -0.095 0.000 0.654 137 V HN 0.572 nan 8.190 nan 0.000 0.451 138 E N -0.263 119.916 120.200 -0.034 0.000 2.110 138 E HA -0.141 4.210 4.350 0.003 0.000 0.193 138 E C 2.192 178.747 176.600 -0.075 0.000 0.988 138 E CA 1.037 57.407 56.400 -0.049 0.000 0.804 138 E CB -0.310 29.376 29.700 -0.024 0.000 0.745 138 E HN 0.398 nan 8.360 nan 0.000 0.458 139 L N 0.500 121.679 121.223 -0.073 0.000 2.027 139 L HA -0.125 4.217 4.340 0.003 0.000 0.206 139 L C 2.451 179.299 176.870 -0.038 0.000 1.074 139 L CA 1.086 55.887 54.840 -0.065 0.000 0.745 139 L CB -1.035 40.988 42.059 -0.059 0.000 0.898 139 L HN -0.007 nan 8.230 nan 0.000 0.433 140 V N -0.191 119.703 119.914 -0.033 0.000 2.358 140 V HA -0.246 3.875 4.120 0.003 0.000 0.246 140 V C 2.497 178.584 176.094 -0.013 0.000 1.047 140 V CA 1.156 63.443 62.300 -0.020 0.000 1.035 140 V CB -0.353 31.457 31.823 -0.022 0.000 0.658 140 V HN 0.338 nan 8.190 nan 0.000 0.452 141 L N -0.448 120.754 121.223 -0.034 0.000 2.376 141 L HA -0.049 4.292 4.340 0.003 0.000 0.219 141 L C 2.448 179.322 176.870 0.007 0.000 1.133 141 L CA 0.738 55.559 54.840 -0.032 0.000 0.816 141 L CB -0.510 41.489 42.059 -0.100 0.000 0.933 141 L HN 0.290 nan 8.230 nan 0.000 0.449 142 S N 0.432 116.133 115.700 0.002 0.000 2.325 142 S HA -0.066 4.406 4.470 0.003 0.000 0.214 142 S C 2.305 176.963 174.600 0.098 0.000 1.031 142 S CA 1.057 59.287 58.200 0.050 0.000 0.972 142 S CB -0.258 62.943 63.200 0.001 0.000 0.908 142 S HN 0.452 nan 8.310 nan 0.000 0.453 143 A N 1.647 124.492 122.820 0.043 0.000 1.903 143 A HA -0.080 4.241 4.320 0.003 0.000 0.219 143 A C 2.315 179.928 177.584 0.047 0.000 1.191 143 A CA 2.091 54.146 52.037 0.029 0.000 0.638 143 A CB -1.610 17.393 19.000 0.005 0.000 0.823 143 A HN 0.541 nan 8.150 nan 0.000 0.451 144 G N -1.609 107.228 108.800 0.062 0.000 2.418 144 G HA2 -0.220 3.741 3.960 0.003 0.000 0.217 144 G HA3 -0.220 3.741 3.960 0.003 0.000 0.217 144 G C 1.421 176.402 174.900 0.135 0.000 1.158 144 G CA 1.154 46.300 45.100 0.078 0.000 0.771 144 G HN 0.428 nan 8.290 nan 0.000 0.545 145 F N 1.144 121.085 119.950 -0.014 0.000 2.069 145 F HA -0.071 4.458 4.527 0.003 0.000 0.298 145 F C 2.444 178.242 175.800 -0.003 0.000 1.113 145 F CA 0.863 58.859 58.000 -0.008 0.000 1.214 145 F CB -0.343 38.648 39.000 -0.014 0.000 0.978 145 F HN -0.026 nan 8.300 nan 0.000 0.474 146 L N -0.315 120.900 121.223 -0.014 0.000 1.994 146 L HA -0.204 4.138 4.340 0.003 0.000 0.208 146 L C 2.553 179.388 176.870 -0.058 0.000 1.071 146 L CA 1.444 56.239 54.840 -0.075 0.000 0.745 146 L CB -1.874 40.187 42.059 0.002 0.000 0.892 146 L HN 0.283 nan 8.230 nan 0.000 0.431 147 L N -0.166 121.028 121.223 -0.050 0.000 2.089 147 L HA -0.202 4.140 4.340 0.003 0.000 0.213 147 L C 2.382 179.231 176.870 -0.035 0.000 1.079 147 L CA 1.669 56.496 54.840 -0.022 0.000 0.758 147 L CB -0.621 41.463 42.059 0.043 0.000 0.891 147 L HN -0.002 nan 8.230 nan 0.000 0.433 148 V N -0.683 119.202 119.914 -0.049 0.000 2.719 148 V HA -0.207 3.915 4.120 0.003 0.000 0.252 148 V C 2.428 178.421 176.094 -0.167 0.000 1.065 148 V CA 1.573 63.834 62.300 -0.065 0.000 1.086 148 V CB -0.312 31.504 31.823 -0.012 0.000 0.700 148 V HN 0.405 nan 8.190 nan 0.000 0.467 149 I N -0.431 119.980 120.570 -0.265 0.000 2.110 149 I HA -0.226 3.945 4.170 0.003 0.000 0.236 149 I C 2.547 178.483 176.117 -0.302 0.000 1.068 149 I CA 1.740 62.839 61.300 -0.335 0.000 1.333 149 I CB -0.563 37.169 38.000 -0.447 0.000 1.054 149 I HN 0.306 nan 8.210 nan 0.000 0.402 150 H N 0.664 119.465 119.070 -0.449 0.000 2.321 150 H HA -0.177 4.381 4.556 0.003 0.000 0.295 150 H C 2.238 177.060 175.328 -0.843 0.000 1.102 150 H CA 1.994 57.655 56.048 -0.646 0.000 1.266 150 H CB -0.861 28.400 29.762 -0.835 0.000 1.363 150 H HN 0.383 nan 8.280 nan 0.000 0.492 151 G N -0.197 108.190 108.800 -0.688 0.000 2.453 151 G HA2 -0.244 3.718 3.960 0.003 0.000 0.215 151 G HA3 -0.244 3.718 3.960 0.003 0.000 0.215 151 G C 1.821 176.663 174.900 -0.097 0.000 1.201 151 G CA 0.996 45.909 45.100 -0.312 0.000 0.784 151 G HN 0.559 nan 8.290 nan 0.000 0.545 152 A N 0.217 122.980 122.820 -0.095 0.000 2.259 152 A HA 0.145 4.467 4.320 0.003 0.000 0.212 152 A C 2.187 179.735 177.584 -0.060 0.000 1.178 152 A CA 2.281 54.292 52.037 -0.044 0.000 0.734 152 A CB -0.579 18.395 19.000 -0.045 0.000 0.774 152 A HN 0.645 nan 8.150 nan 0.000 0.481 153 T N -3.806 110.675 114.554 -0.122 0.000 3.091 153 T HA 0.145 4.496 4.350 0.003 0.000 0.277 153 T C 0.110 174.749 174.700 -0.102 0.000 0.996 153 T CA 0.030 62.058 62.100 -0.120 0.000 0.897 153 T CB -0.142 68.617 68.868 -0.182 0.000 1.109 153 T HN 0.255 nan 8.240 nan 0.000 0.534 154 D N 2.955 123.321 120.400 -0.057 0.000 2.425 154 D HA 0.045 4.687 4.640 0.003 0.000 0.247 154 D C 1.356 177.624 176.300 -0.054 0.000 1.147 154 D CA -0.097 53.916 54.000 0.021 0.000 0.879 154 D CB 1.430 42.370 40.800 0.233 0.000 1.179 154 D HN 0.502 nan 8.370 nan 0.000 0.456 155 K N 2.746 123.021 120.400 -0.208 0.000 2.366 155 K HA -0.189 4.133 4.320 0.003 0.000 0.202 155 K C 1.041 177.331 176.600 -0.517 0.000 1.045 155 K CA 1.359 57.398 56.287 -0.414 0.000 0.934 155 K CB -0.350 31.782 32.500 -0.612 0.000 0.746 155 K HN 0.353 nan 8.250 nan 0.000 0.470 156 F N 0.969 120.951 119.950 0.054 0.000 2.641 156 F HA 0.342 4.871 4.527 0.002 0.000 0.302 156 F C 0.895 176.726 175.800 0.051 0.000 1.098 156 F CA -0.841 57.189 58.000 0.050 0.000 1.318 156 F CB 0.571 39.599 39.000 0.048 0.000 1.035 156 F HN 0.024 nan 8.300 nan 0.000 0.551 157 A N 0.373 123.279 122.820 0.143 0.000 2.295 157 A HA 0.592 4.914 4.320 0.003 0.000 0.318 157 A C -2.258 175.389 177.584 0.105 0.000 1.134 157 A CA -1.686 50.419 52.037 0.113 0.000 0.827 157 A CB -0.131 18.919 19.000 0.083 0.000 1.136 157 A HN -0.048 nan 8.150 nan 0.000 0.493 158 P HA 0.164 nan 4.420 nan 0.000 0.250 158 P C -0.114 177.383 177.300 0.329 0.000 1.161 158 P CA 0.641 63.838 63.100 0.161 0.000 0.863 158 P CB -0.025 31.639 31.700 -0.060 0.000 0.827 159 A N 3.864 126.826 122.820 0.237 0.000 2.548 159 A HA 0.408 4.730 4.320 0.003 0.000 0.247 159 A C 1.668 179.346 177.584 0.157 0.000 1.067 159 A CA 0.756 52.892 52.037 0.165 0.000 0.757 159 A CB -0.828 18.225 19.000 0.088 0.000 0.996 159 A HN 0.832 nan 8.150 nan 0.000 0.504 160 G N 1.054 109.900 108.800 0.077 0.000 2.213 160 G HA2 -0.262 3.699 3.960 0.003 0.000 0.236 160 G HA3 -0.262 3.699 3.960 0.003 0.000 0.236 160 G C 0.508 175.356 174.900 -0.086 0.000 0.991 160 G CA 0.635 45.716 45.100 -0.032 0.000 0.629 160 G HN 0.698 nan 8.290 nan 0.000 0.517 161 F N 1.318 121.315 119.950 0.079 0.000 2.619 161 F HA 0.479 5.007 4.527 0.003 0.000 0.293 161 F C 2.807 178.601 175.800 -0.010 0.000 1.119 161 F CA 1.292 59.343 58.000 0.086 0.000 1.445 161 F CB -0.231 38.815 39.000 0.077 0.000 1.119 161 F HN 0.278 nan 8.300 nan 0.000 0.573 162 A N 1.208 124.091 122.820 0.106 0.000 1.929 162 A HA -0.265 4.056 4.320 0.003 0.000 0.221 162 A C -0.200 177.323 177.584 -0.102 0.000 1.211 162 A CA 2.364 54.392 52.037 -0.015 0.000 0.657 162 A CB -2.064 16.895 19.000 -0.067 0.000 0.827 162 A HN 0.226 nan 8.150 nan 0.000 0.462 163 P HA -0.160 nan 4.420 nan 0.000 0.215 163 P C 1.458 178.675 177.300 -0.139 0.000 1.157 163 P CA 1.255 64.096 63.100 -0.432 0.000 0.874 163 P CB -0.152 30.707 31.700 -1.400 0.000 0.790 164 I N -0.720 119.856 120.570 0.011 0.000 2.142 164 I HA -0.280 3.891 4.170 0.003 0.000 0.240 164 I C 2.357 178.563 176.117 0.148 0.000 1.078 164 I CA 1.654 63.075 61.300 0.202 0.000 1.343 164 I CB -1.073 37.125 38.000 0.330 0.000 1.046 164 I HN -0.082 nan 8.210 nan 0.000 0.405 165 A N 1.202 124.096 122.820 0.124 0.000 1.892 165 A HA -0.207 4.115 4.320 0.003 0.000 0.218 165 A C 2.294 179.923 177.584 0.076 0.000 1.188 165 A CA 1.807 53.898 52.037 0.090 0.000 0.631 165 A CB -0.869 18.168 19.000 0.061 0.000 0.822 165 A HN 0.435 nan 8.150 nan 0.000 0.447 166 I N -0.895 119.699 120.570 0.040 0.000 2.406 166 I HA -0.093 4.078 4.170 0.003 0.000 0.249 166 I C 2.642 178.890 176.117 0.217 0.000 1.122 166 I CA 0.788 62.114 61.300 0.044 0.000 1.431 166 I CB -0.653 37.296 38.000 -0.085 0.000 1.087 166 I HN 0.406 nan 8.210 nan 0.000 0.424 167 G N 1.463 110.369 108.800 0.178 0.000 2.484 167 G HA2 -0.187 3.775 3.960 0.003 0.000 0.215 167 G HA3 -0.187 3.775 3.960 0.003 0.000 0.215 167 G C 1.659 176.679 174.900 0.200 0.000 1.219 167 G CA 0.403 45.630 45.100 0.212 0.000 0.791 167 G HN 0.222 nan 8.290 nan 0.000 0.550 168 L N 1.046 122.369 121.223 0.167 0.000 2.187 168 L HA -0.113 4.229 4.340 0.003 0.000 0.213 168 L C 3.390 180.349 176.870 0.149 0.000 1.100 168 L CA 0.851 55.775 54.840 0.140 0.000 0.765 168 L CB -0.341 41.792 42.059 0.125 0.000 0.904 168 L HN 0.328 nan 8.230 nan 0.000 0.437 169 A N 0.018 122.954 122.820 0.193 0.000 1.883 169 A HA -0.254 4.068 4.320 0.003 0.000 0.217 169 A C 2.207 179.932 177.584 0.234 0.000 1.186 169 A CA 1.897 54.075 52.037 0.236 0.000 0.624 169 A CB -0.711 18.479 19.000 0.315 0.000 0.822 169 A HN 0.324 nan 8.150 nan 0.000 0.444 170 L N -0.210 121.172 121.223 0.265 0.000 2.046 170 L HA -0.117 4.225 4.340 0.003 0.000 0.208 170 L C 2.508 179.444 176.870 0.109 0.000 1.077 170 L CA 2.774 57.643 54.840 0.049 0.000 0.747 170 L CB -1.102 41.003 42.059 0.076 0.000 0.896 170 L HN 0.402 nan 8.230 nan 0.000 0.432 171 T N -0.045 114.574 114.554 0.108 0.000 2.684 171 T HA -0.235 4.117 4.350 0.003 0.000 0.267 171 T C 1.796 176.543 174.700 0.079 0.000 1.036 171 T CA 1.828 63.976 62.100 0.080 0.000 1.148 171 T CB -0.523 68.389 68.868 0.073 0.000 0.863 171 T HN 0.338 nan 8.240 nan 0.000 0.436 172 L N 1.267 122.533 121.223 0.071 0.000 1.990 172 L HA -0.050 4.292 4.340 0.003 0.000 0.213 172 L C 2.197 179.073 176.870 0.010 0.000 1.072 172 L CA 1.649 56.517 54.840 0.047 0.000 0.755 172 L CB -0.822 41.272 42.059 0.058 0.000 0.889 172 L HN 0.300 nan 8.230 nan 0.000 0.432 173 I N -0.988 119.575 120.570 -0.013 0.000 2.264 173 I HA -0.349 3.823 4.170 0.003 0.000 0.248 173 I C 2.285 178.288 176.117 -0.190 0.000 1.111 173 I CA 1.507 62.739 61.300 -0.113 0.000 1.382 173 I CB -0.496 37.381 38.000 -0.205 0.000 1.060 173 I HN 0.408 nan 8.210 nan 0.000 0.418 174 H N 0.149 119.099 119.070 -0.200 0.000 2.428 174 H HA 0.013 4.571 4.556 0.002 0.000 0.296 174 H C 2.166 177.384 175.328 -0.184 0.000 1.062 174 H CA 1.007 56.904 56.048 -0.252 0.000 1.350 174 H CB 0.014 29.610 29.762 -0.277 0.000 1.403 174 H HN 0.204 nan 8.280 nan 0.000 0.533 175 L N -0.178 121.049 121.223 0.007 0.000 2.191 175 L HA -0.136 4.206 4.340 0.003 0.000 0.212 175 L C 1.562 178.407 176.870 -0.042 0.000 1.103 175 L CA 1.007 55.847 54.840 0.001 0.000 0.769 175 L CB -0.172 41.902 42.059 0.025 0.000 0.908 175 L HN 0.346 nan 8.230 nan 0.000 0.438 176 I N -1.704 118.817 120.570 -0.082 0.000 2.556 176 I HA -0.124 4.047 4.170 0.003 0.000 0.251 176 I C 2.457 178.472 176.117 -0.170 0.000 1.105 176 I CA 0.827 62.066 61.300 -0.102 0.000 1.436 176 I CB -0.063 37.880 38.000 -0.094 0.000 1.139 176 I HN 0.170 nan 8.210 nan 0.000 0.438 177 S N 1.216 116.777 115.700 -0.233 0.000 2.324 177 S HA 0.051 4.522 4.470 0.003 0.000 0.210 177 S C 1.892 176.290 174.600 -0.337 0.000 1.027 177 S CA 0.257 58.286 58.200 -0.285 0.000 0.945 177 S CB -0.572 62.442 63.200 -0.310 0.000 0.908 177 S HN 0.237 nan 8.310 nan 0.000 0.496 178 I N 2.298 122.624 120.570 -0.406 0.000 4.355 178 I HA -0.370 3.802 4.170 0.003 0.000 0.106 178 I C -1.149 174.671 176.117 -0.495 0.000 0.652 178 I CA 2.423 63.401 61.300 -0.538 0.000 0.801 178 I CB -2.188 35.333 38.000 -0.797 0.000 0.691 178 I HN 0.264 nan 8.210 nan 0.000 0.213 179 P HA -0.091 nan 4.420 nan 0.000 0.221 179 P C 1.622 178.860 177.300 -0.103 0.000 1.145 179 P CA 1.233 64.256 63.100 -0.128 0.000 0.795 179 P CB 0.107 31.829 31.700 0.038 0.000 0.775 180 V N -0.906 118.811 119.914 -0.329 0.000 2.300 180 V HA -0.078 4.044 4.120 0.003 0.000 0.241 180 V C 1.910 177.963 176.094 -0.069 0.000 1.034 180 V CA 2.472 64.554 62.300 -0.364 0.000 1.021 180 V CB -1.301 30.220 31.823 -0.503 0.000 0.662 180 V HN 0.224 nan 8.190 nan 0.000 0.458 181 T N -4.707 109.795 114.554 -0.086 0.000 3.209 181 T HA 0.262 4.613 4.350 0.003 0.000 0.295 181 T C 0.508 175.137 174.700 -0.119 0.000 0.977 181 T CA 0.425 62.535 62.100 0.017 0.000 0.922 181 T CB -0.447 68.541 68.868 0.200 0.000 1.152 181 T HN 0.451 nan 8.240 nan 0.000 0.527 182 N N 0.796 119.373 118.700 -0.205 0.000 2.878 182 N HA -0.182 4.560 4.740 0.003 0.000 0.247 182 N C -1.125 174.157 175.510 -0.380 0.000 1.021 182 N CA 0.570 53.463 53.050 -0.262 0.000 0.873 182 N CB -1.619 36.781 38.487 -0.144 0.000 1.128 182 N HN 0.609 nan 8.380 nan 0.000 0.571 183 T N -1.085 113.218 114.554 -0.418 0.000 0.877 183 T HA -0.200 4.152 4.350 0.003 0.000 0.737 183 T C 0.597 174.956 174.700 -0.569 0.000 0.986 183 T CA 0.958 62.700 62.100 -0.597 0.000 3.897 183 T CB -0.543 67.648 68.868 -1.129 0.000 2.204 183 T HN 0.486 nan 8.240 nan 0.000 0.386 184 S N 1.778 117.266 115.700 -0.354 0.000 2.356 184 S HA 0.324 4.796 4.470 0.003 0.000 0.179 184 S C 1.503 175.954 174.600 -0.248 0.000 0.940 184 S CA 0.770 58.814 58.200 -0.261 0.000 0.955 184 S CB 0.106 63.294 63.200 -0.020 0.000 0.861 184 S HN 1.574 nan 8.310 nan 0.000 0.527 185 V N 2.580 122.398 119.914 -0.160 0.000 4.766 185 V HA -0.136 3.986 4.120 0.003 0.000 0.260 185 V C -0.314 175.693 176.094 -0.145 0.000 0.542 185 V CA 1.169 63.366 62.300 -0.171 0.000 0.766 185 V CB -2.252 29.397 31.823 -0.290 0.000 0.697 185 V HN 0.760 nan 8.190 nan 0.000 1.171 186 N N -1.319 117.299 118.700 -0.137 0.000 3.547 186 N HA 0.195 4.937 4.740 0.003 0.000 0.203 186 N C -1.860 173.502 175.510 -0.246 0.000 1.410 186 N CA -0.629 52.347 53.050 -0.124 0.000 0.811 186 N CB 1.846 40.302 38.487 -0.051 0.000 1.665 186 N HN -0.033 nan 8.380 nan 0.000 0.686 187 P HA -0.077 nan 4.420 nan 0.000 0.218 187 P C 1.079 177.906 177.300 -0.788 0.000 1.146 187 P CA 1.415 63.905 63.100 -1.016 0.000 0.813 187 P CB 0.439 31.047 31.700 -1.820 0.000 0.778 188 A N 0.057 122.643 122.820 -0.390 0.000 1.841 188 A HA -0.205 4.116 4.320 0.003 0.000 0.214 188 A C 2.430 179.992 177.584 -0.036 0.000 1.195 188 A CA 1.418 53.393 52.037 -0.103 0.000 0.611 188 A CB -1.166 17.842 19.000 0.013 0.000 0.835 188 A HN -0.011 nan 8.150 nan 0.000 0.443 189 R N 0.208 120.684 120.500 -0.040 0.000 2.083 189 R HA -0.117 4.225 4.340 0.003 0.000 0.237 189 R C 2.227 178.500 176.300 -0.046 0.000 1.137 189 R CA 2.060 58.153 56.100 -0.011 0.000 0.951 189 R CB -0.672 29.657 30.300 0.048 0.000 0.851 189 R HN 0.471 nan 8.270 nan 0.000 0.434 190 S N 0.054 115.692 115.700 -0.104 0.000 2.370 190 S HA -0.126 4.345 4.470 0.003 0.000 0.226 190 S C 1.873 176.466 174.600 -0.012 0.000 1.033 190 S CA 1.954 60.081 58.200 -0.120 0.000 1.011 190 S CB -0.314 62.794 63.200 -0.154 0.000 0.852 190 S HN 0.502 nan 8.310 nan 0.000 0.457 191 T N 2.430 117.019 114.554 0.058 0.000 2.614 191 T HA -0.061 4.290 4.350 0.003 0.000 0.263 191 T C 2.192 176.992 174.700 0.166 0.000 1.055 191 T CA 1.272 63.483 62.100 0.186 0.000 1.162 191 T CB -0.823 68.229 68.868 0.306 0.000 0.863 191 T HN 0.455 nan 8.240 nan 0.000 0.414 192 A N 1.576 124.483 122.820 0.144 0.000 1.900 192 A HA -0.235 4.087 4.320 0.003 0.000 0.225 192 A C 2.634 180.350 177.584 0.221 0.000 1.414 192 A CA 3.226 55.361 52.037 0.163 0.000 0.702 192 A CB -1.492 17.542 19.000 0.057 0.000 0.845 192 A HN 0.610 nan 8.150 nan 0.000 0.478 193 V N -3.014 116.948 119.914 0.081 0.000 2.719 193 V HA 0.214 4.335 4.120 0.003 0.000 0.252 193 V C 2.529 178.756 176.094 0.222 0.000 1.065 193 V CA 1.508 63.860 62.300 0.088 0.000 1.086 193 V CB -1.397 30.291 31.823 -0.224 0.000 0.700 193 V HN 0.674 nan 8.190 nan 0.000 0.467 194 A N 1.052 123.934 122.820 0.103 0.000 1.933 194 A HA -0.066 4.256 4.320 0.003 0.000 0.218 194 A C 2.188 179.816 177.584 0.074 0.000 1.175 194 A CA 2.083 54.129 52.037 0.014 0.000 0.628 194 A CB -0.661 18.351 19.000 0.020 0.000 0.814 194 A HN 0.547 nan 8.150 nan 0.000 0.444 195 I N -1.659 119.015 120.570 0.173 0.000 2.118 195 I HA -0.288 3.884 4.170 0.003 0.000 0.241 195 I C 2.060 178.185 176.117 0.014 0.000 1.070 195 I CA 1.593 62.947 61.300 0.089 0.000 1.327 195 I CB -0.389 37.685 38.000 0.123 0.000 1.034 195 I HN 0.318 nan 8.210 nan 0.000 0.405 196 F N 0.096 120.101 119.950 0.092 0.000 2.502 196 F HA -0.122 4.407 4.527 0.003 0.000 0.298 196 F C 2.531 178.349 175.800 0.030 0.000 1.111 196 F CA 0.791 58.825 58.000 0.055 0.000 1.445 196 F CB -0.464 38.666 39.000 0.217 0.000 1.081 196 F HN 0.133 nan 8.300 nan 0.000 0.558 197 Q N 0.528 120.434 119.800 0.178 0.000 2.008 197 Q HA 0.006 4.348 4.340 0.003 0.000 0.196 197 Q C 2.125 178.068 176.000 -0.095 0.000 0.973 197 Q CA 1.472 57.268 55.803 -0.012 0.000 0.826 197 Q CB -0.585 28.022 28.738 -0.219 0.000 0.894 197 Q HN 0.429 nan 8.270 nan 0.000 0.439 198 G N -0.315 108.418 108.800 -0.112 0.000 2.175 198 G HA2 -0.283 3.678 3.960 0.003 0.000 0.265 198 G HA3 -0.283 3.678 3.960 0.003 0.000 0.265 198 G C 0.480 175.320 174.900 -0.099 0.000 0.979 198 G CA 1.025 46.064 45.100 -0.101 0.000 0.663 198 G HN 0.711 nan 8.290 nan 0.000 0.533 199 G N -0.593 108.101 108.800 -0.176 0.000 3.410 199 G HA2 0.482 4.443 3.960 0.003 0.000 0.189 199 G HA3 0.482 4.443 3.960 0.003 0.000 0.189 199 G C 1.325 176.137 174.900 -0.146 0.000 1.404 199 G CA 0.395 45.426 45.100 -0.114 0.000 0.898 199 G HN 0.651 nan 8.290 nan 0.000 0.650 200 W N 0.859 122.105 121.300 -0.090 0.000 2.331 200 W HA -0.020 4.642 4.660 0.003 0.000 0.291 200 W C 2.016 178.468 176.519 -0.112 0.000 1.214 200 W CA 1.469 58.701 57.345 -0.187 0.000 1.228 200 W CB -1.344 27.751 29.460 -0.609 0.000 1.135 200 W HN 0.393 nan 8.180 nan 0.000 0.537 201 A N 2.016 124.204 122.820 -1.053 0.000 1.915 201 A HA -0.239 4.083 4.320 0.003 0.000 0.220 201 A C 2.183 179.675 177.584 -0.154 0.000 1.198 201 A CA 2.711 54.253 52.037 -0.825 0.000 0.647 201 A CB -0.952 17.556 19.000 -0.820 0.000 0.825 201 A HN 0.253 nan 8.150 nan 0.000 0.456 202 L N -0.760 120.415 121.223 -0.081 0.000 2.131 202 L HA -0.068 4.274 4.340 0.003 0.000 0.206 202 L C 2.313 179.300 176.870 0.196 0.000 1.087 202 L CA 1.811 56.700 54.840 0.082 0.000 0.767 202 L CB -1.880 40.209 42.059 0.049 0.000 0.917 202 L HN 0.510 nan 8.230 nan 0.000 0.441 203 E N -0.092 120.216 120.200 0.181 0.000 2.085 203 E HA -0.234 4.118 4.350 0.003 0.000 0.194 203 E C 2.064 178.937 176.600 0.455 0.000 0.994 203 E CA 1.305 57.867 56.400 0.270 0.000 0.801 203 E CB -0.023 29.808 29.700 0.218 0.000 0.743 203 E HN 0.582 nan 8.360 nan 0.000 0.453 204 Q N 0.067 120.131 119.800 0.440 0.000 2.402 204 Q HA 0.061 4.403 4.340 0.003 0.000 0.206 204 Q C 2.254 178.535 176.000 0.470 0.000 0.919 204 Q CA -0.044 56.075 55.803 0.528 0.000 0.923 204 Q CB 0.126 29.136 28.738 0.452 0.000 1.048 204 Q HN 0.293 nan 8.270 nan 0.000 0.515 205 L N 2.074 123.592 121.223 0.491 0.000 2.034 205 L HA -0.244 4.097 4.340 0.003 0.000 0.217 205 L C 2.440 179.602 176.870 0.487 0.000 1.077 205 L CA 1.940 57.090 54.840 0.518 0.000 0.769 205 L CB -0.535 41.777 42.059 0.422 0.000 0.890 205 L HN 0.532 nan 8.230 nan 0.000 0.435 206 W N -0.465 121.085 121.300 0.417 0.000 2.305 206 W HA -0.357 4.305 4.660 0.003 0.000 0.308 206 W C 2.150 178.852 176.519 0.305 0.000 1.226 206 W CA 1.339 58.881 57.345 0.327 0.000 1.253 206 W CB -1.929 27.653 29.460 0.204 0.000 1.146 206 W HN 0.299 nan 8.180 nan 0.000 0.507 207 F N 1.421 120.486 119.950 -1.474 0.000 2.161 207 F HA -0.149 4.380 4.527 0.002 0.000 0.300 207 F C 1.610 176.858 175.800 -0.919 0.000 1.089 207 F CA 1.677 58.660 58.000 -1.695 0.000 1.282 207 F CB -0.841 37.116 39.000 -1.737 0.000 1.010 207 F HN -0.263 nan 8.300 nan 0.000 0.485 208 F N -1.644 118.239 119.950 -0.112 0.000 2.696 208 F HA 0.077 4.605 4.527 0.002 0.000 0.296 208 F C 0.704 176.375 175.800 -0.216 0.000 1.181 208 F CA -0.042 57.876 58.000 -0.136 0.000 1.411 208 F CB -0.904 38.082 39.000 -0.024 0.000 1.014 208 F HN 0.029 nan 8.300 nan 0.000 0.512 209 W N -2.360 118.887 121.300 -0.088 0.000 3.875 209 W HA 0.123 4.784 4.660 0.003 0.000 0.221 209 W C 2.199 178.669 176.519 -0.081 0.000 0.947 209 W CA 0.490 57.828 57.345 -0.011 0.000 2.039 209 W CB -0.646 28.852 29.460 0.063 0.000 0.954 209 W HN -0.274 nan 8.180 nan 0.000 0.792 210 V N 0.445 120.442 119.914 0.138 0.000 2.295 210 V HA -0.236 3.886 4.120 0.003 0.000 0.246 210 V C 1.580 177.586 176.094 -0.146 0.000 1.049 210 V CA 2.510 64.826 62.300 0.027 0.000 1.024 210 V CB -0.817 31.048 31.823 0.070 0.000 0.648 210 V HN 0.021 nan 8.190 nan 0.000 0.447 211 V N 0.690 120.350 119.914 -0.423 0.000 2.261 211 V HA -0.115 4.007 4.120 0.003 0.000 0.246 211 V C 0.334 176.275 176.094 -0.254 0.000 1.047 211 V CA 2.851 64.865 62.300 -0.478 0.000 1.015 211 V CB -1.916 29.320 31.823 -0.979 0.000 0.642 211 V HN 0.511 nan 8.190 nan 0.000 0.446 212 P HA -0.079 nan 4.420 nan 0.000 0.215 212 P C 1.845 179.123 177.300 -0.038 0.000 1.157 212 P CA 1.459 64.496 63.100 -0.105 0.000 0.859 212 P CB -0.041 31.597 31.700 -0.104 0.000 0.786 213 I N -1.301 119.266 120.570 -0.005 0.000 2.286 213 I HA -0.198 3.974 4.170 0.003 0.000 0.248 213 I C 2.148 178.302 176.117 0.062 0.000 1.115 213 I CA 1.202 62.540 61.300 0.064 0.000 1.392 213 I CB -0.694 37.388 38.000 0.136 0.000 1.065 213 I HN -0.165 nan 8.210 nan 0.000 0.418 214 V N 1.115 121.042 119.914 0.022 0.000 2.261 214 V HA -0.213 3.908 4.120 0.003 0.000 0.246 214 V C 2.660 178.762 176.094 0.013 0.000 1.047 214 V CA 2.277 64.590 62.300 0.022 0.000 1.015 214 V CB -1.401 30.413 31.823 -0.014 0.000 0.642 214 V HN 0.555 nan 8.190 nan 0.000 0.446 215 G N 0.072 108.863 108.800 -0.015 0.000 2.476 215 G HA2 -0.215 3.746 3.960 0.003 0.000 0.218 215 G HA3 -0.215 3.746 3.960 0.003 0.000 0.218 215 G C 1.644 176.554 174.900 0.016 0.000 1.164 215 G CA 1.032 46.126 45.100 -0.010 0.000 0.768 215 G HN 0.608 nan 8.290 nan 0.000 0.560 216 G N 0.778 109.600 108.800 0.037 0.000 2.450 216 G HA2 -0.166 3.795 3.960 0.003 0.000 0.220 216 G HA3 -0.166 3.795 3.960 0.003 0.000 0.220 216 G C 1.614 176.546 174.900 0.053 0.000 1.130 216 G CA 0.969 46.105 45.100 0.060 0.000 0.760 216 G HN 0.359 nan 8.290 nan 0.000 0.557 217 I N 1.376 121.984 120.570 0.063 0.000 2.193 217 I HA -0.048 4.124 4.170 0.003 0.000 0.240 217 I C 2.802 178.919 176.117 0.000 0.000 1.084 217 I CA 0.455 61.792 61.300 0.062 0.000 1.365 217 I CB -1.113 36.948 38.000 0.102 0.000 1.064 217 I HN 0.063 nan 8.210 nan 0.000 0.410 218 I N 1.653 122.223 120.570 0.001 0.000 2.091 218 I HA -0.280 3.891 4.170 0.003 0.000 0.240 218 I C 2.776 178.866 176.117 -0.044 0.000 1.046 218 I CA 2.091 63.380 61.300 -0.018 0.000 1.306 218 I CB -2.259 35.734 38.000 -0.012 0.000 1.018 218 I HN 0.227 nan 8.210 nan 0.000 0.404 219 G N 0.442 109.215 108.800 -0.045 0.000 2.440 219 G HA2 -0.191 3.770 3.960 0.003 0.000 0.218 219 G HA3 -0.191 3.770 3.960 0.003 0.000 0.218 219 G C 1.761 176.532 174.900 -0.215 0.000 1.154 219 G CA 1.085 46.134 45.100 -0.084 0.000 0.767 219 G HN 0.529 nan 8.290 nan 0.000 0.552 220 G N 1.042 109.699 108.800 -0.238 0.000 2.459 220 G HA2 -0.198 3.763 3.960 0.003 0.000 0.217 220 G HA3 -0.198 3.763 3.960 0.003 0.000 0.217 220 G C 1.829 176.557 174.900 -0.286 0.000 1.183 220 G CA 0.956 45.801 45.100 -0.426 0.000 0.776 220 G HN 0.428 nan 8.290 nan 0.000 0.552 221 L N 0.288 121.421 121.223 -0.150 0.000 2.046 221 L HA -0.072 4.269 4.340 0.003 0.000 0.208 221 L C 2.862 179.680 176.870 -0.087 0.000 1.077 221 L CA 0.361 55.138 54.840 -0.104 0.000 0.747 221 L CB -0.545 41.468 42.059 -0.076 0.000 0.896 221 L HN 0.101 nan 8.230 nan 0.000 0.432 222 I N -0.314 120.208 120.570 -0.081 0.000 2.087 222 I HA -0.393 3.779 4.170 0.003 0.000 0.240 222 I C 2.590 178.676 176.117 -0.052 0.000 1.054 222 I CA 2.155 63.420 61.300 -0.058 0.000 1.311 222 I CB -0.947 37.029 38.000 -0.040 0.000 1.024 222 I HN 0.272 nan 8.210 nan 0.000 0.402 223 Y N 1.305 121.494 120.300 -0.185 0.000 2.293 223 Y HA -0.158 4.393 4.550 0.002 0.000 0.291 223 Y C 2.797 178.635 175.900 -0.103 0.000 1.137 223 Y CA 1.541 59.553 58.100 -0.145 0.000 1.202 223 Y CB -0.278 38.066 38.460 -0.195 0.000 0.990 223 Y HN 0.042 nan 8.280 nan 0.000 0.537 224 R N -0.683 119.852 120.500 0.058 0.000 2.148 224 R HA -0.088 4.254 4.340 0.003 0.000 0.223 224 R C 1.437 177.716 176.300 -0.034 0.000 1.088 224 R CA 1.795 57.925 56.100 0.050 0.000 0.985 224 R CB -0.184 30.121 30.300 0.007 0.000 0.880 224 R HN 0.328 nan 8.270 nan 0.000 0.451 225 T N 0.643 115.157 114.554 -0.066 0.000 2.898 225 T HA 0.026 4.377 4.350 0.003 0.000 0.241 225 T C 1.559 176.201 174.700 -0.096 0.000 1.024 225 T CA 0.804 62.861 62.100 -0.071 0.000 1.174 225 T CB 0.021 68.853 68.868 -0.061 0.000 0.873 225 T HN 0.101 nan 8.240 nan 0.000 0.422 226 L N 0.325 121.477 121.223 -0.118 0.000 2.408 226 L HA 0.367 4.709 4.340 0.003 0.000 0.215 226 L C 0.130 176.871 176.870 -0.214 0.000 1.081 226 L CA 0.076 54.837 54.840 -0.131 0.000 0.840 226 L CB -0.602 41.398 42.059 -0.098 0.000 1.002 226 L HN 0.082 nan 8.230 nan 0.000 0.468 227 L N 0.000 121.015 121.223 -0.347 0.000 2.949 227 L HA 0.000 4.342 4.340 0.003 0.000 0.249 227 L CA 0.000 54.436 54.840 -0.673 0.000 0.813 227 L CB 0.000 41.745 42.059 -0.523 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502