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 2npo_1_A DATA FIRST_RESID 3 DATA SEQUENCE RTEKIYIYGX XGHGLVCEDV AKNMGYKECI FLDDFKGMKF ESTLPKYDFF DATA SEQUENCE IAIGNNEIRK KIYQKISENG FKIVNLIHKS ALISPSAIVE ENAGILIMPY DATA SEQUENCE VVINAKAKIE KGVILNTSSV IEHECVIGEF SHVSVGAKCA GNVKIGKNCF DATA SEQUENCE LGINSCVLPN LSLADDSILG GGATLVKNQD EKGVFVGVPA KRMEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.310 176.300 0.016 0.000 0.893 3 R CA 0.000 56.108 56.100 0.013 0.000 0.921 3 R CB 0.000 30.227 30.300 -0.121 0.000 0.687 4 T N 0.243 114.883 114.554 0.143 0.000 2.754 4 T HA 0.334 4.685 4.350 0.001 0.000 0.286 4 T C 0.869 175.633 174.700 0.107 0.000 0.997 4 T CA 0.783 62.983 62.100 0.167 0.000 0.982 4 T CB 0.745 69.780 68.868 0.279 0.000 1.027 4 T HN 0.700 nan 8.240 nan 0.000 0.529 5 E N 0.178 120.404 120.200 0.044 0.000 2.251 5 E HA 0.167 4.518 4.350 0.001 0.000 0.194 5 E C 0.295 176.884 176.600 -0.017 0.000 0.964 5 E CA 0.715 57.095 56.400 -0.034 0.000 0.868 5 E CB 0.305 29.961 29.700 -0.074 0.000 0.828 5 E HN 0.392 nan 8.360 nan 0.000 0.481 6 K N 0.510 120.773 120.400 -0.228 0.000 2.139 6 K HA 0.574 4.895 4.320 0.001 0.000 0.243 6 K C -0.684 175.715 176.600 -0.336 0.000 0.983 6 K CA -0.744 55.294 56.287 -0.415 0.000 0.890 6 K CB 2.094 33.999 32.500 -0.991 0.000 1.090 6 K HN -0.058 nan 8.250 nan 0.000 0.445 7 I N 1.355 121.625 120.570 -0.500 0.000 2.569 7 I HA 0.245 4.415 4.170 0.001 0.000 0.290 7 I C -1.427 174.322 176.117 -0.615 0.000 1.088 7 I CA -0.926 60.028 61.300 -0.577 0.000 1.047 7 I CB 1.187 38.629 38.000 -0.930 0.000 1.237 7 I HN 0.465 nan 8.210 nan 0.000 0.421 8 Y N 7.167 127.187 120.300 -0.466 0.000 2.359 8 Y HA 0.429 4.979 4.550 0.001 0.000 0.334 8 Y C 0.125 175.565 175.900 -0.766 0.000 1.058 8 Y CA -0.171 57.477 58.100 -0.753 0.000 1.244 8 Y CB 0.630 38.252 38.460 -1.396 0.000 1.187 8 Y HN 0.265 nan 8.280 nan 0.000 0.510 9 I N 4.442 124.744 120.570 -0.448 0.000 2.382 9 I HA 0.143 4.314 4.170 0.001 0.000 0.286 9 I C -1.042 175.074 176.117 -0.003 0.000 1.002 9 I CA -0.970 60.186 61.300 -0.239 0.000 1.135 9 I CB 1.297 39.042 38.000 -0.425 0.000 1.288 9 I HN 0.577 nan 8.210 nan 0.000 0.448 10 Y N 6.251 126.617 120.300 0.110 0.000 2.383 10 Y HA 0.633 5.183 4.550 0.001 0.000 0.344 10 Y C 0.501 176.558 175.900 0.263 0.000 0.986 10 Y CA 0.405 58.641 58.100 0.226 0.000 1.175 10 Y CB 0.868 39.520 38.460 0.319 0.000 1.152 10 Y HN 0.725 nan 8.280 nan 0.000 0.511 15 H N 1.403 120.538 119.070 0.108 0.000 2.462 15 H HA 0.014 4.571 4.556 0.001 0.000 0.292 15 H C 2.540 177.978 175.328 0.183 0.000 1.049 15 H CA 1.558 57.693 56.048 0.145 0.000 1.334 15 H CB -0.003 29.860 29.762 0.168 0.000 1.404 15 H HN 0.365 nan 8.280 nan 0.000 0.544 16 G N 1.018 109.946 108.800 0.214 0.000 2.418 16 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 16 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 16 G C 1.889 176.953 174.900 0.274 0.000 1.158 16 G CA 0.495 45.773 45.100 0.296 0.000 0.771 16 G HN 0.301 nan 8.290 nan 0.000 0.545 17 L N -0.043 121.250 121.223 0.115 0.000 2.027 17 L HA -0.047 4.293 4.340 0.001 0.000 0.206 17 L C 2.960 179.868 176.870 0.064 0.000 1.074 17 L CA 0.408 55.303 54.840 0.092 0.000 0.745 17 L CB -0.563 41.507 42.059 0.019 0.000 0.898 17 L HN 0.081 nan 8.230 nan 0.000 0.433 18 V N -0.702 119.219 119.914 0.013 0.000 2.407 18 V HA -0.333 3.788 4.120 0.001 0.000 0.248 18 V C 2.567 178.610 176.094 -0.085 0.000 1.055 18 V CA 1.877 64.154 62.300 -0.037 0.000 1.049 18 V CB -0.216 31.580 31.823 -0.044 0.000 0.662 18 V HN 0.582 nan 8.190 nan 0.000 0.455 19 C N -0.713 118.513 119.300 -0.123 0.000 2.446 19 C HA -0.132 4.329 4.460 0.001 0.000 0.277 19 C C 2.671 177.586 174.990 -0.126 0.000 1.275 19 C CA 1.143 60.062 59.018 -0.166 0.000 1.727 19 C CB -0.866 26.811 27.740 -0.105 0.000 2.010 19 C HN 0.702 nan 8.230 nan 0.000 0.486 20 E N 1.131 121.326 120.200 -0.009 0.000 2.049 20 E HA -0.274 4.076 4.350 0.001 0.000 0.198 20 E C 1.479 178.065 176.600 -0.023 0.000 1.007 20 E CA 1.780 58.171 56.400 -0.015 0.000 0.809 20 E CB -0.174 29.627 29.700 0.169 0.000 0.749 20 E HN 0.510 nan 8.360 nan 0.000 0.450 21 D N -0.134 120.269 120.400 0.005 0.000 2.123 21 D HA -0.153 4.487 4.640 0.001 0.000 0.196 21 D C 2.049 178.360 176.300 0.020 0.000 0.992 21 D CA 1.173 55.181 54.000 0.014 0.000 0.833 21 D CB -0.198 40.616 40.800 0.023 0.000 0.954 21 D HN 0.117 nan 8.370 nan 0.000 0.455 22 V N 1.224 121.136 119.914 -0.002 0.000 2.358 22 V HA -0.222 3.899 4.120 0.001 0.000 0.246 22 V C 2.521 178.592 176.094 -0.038 0.000 1.047 22 V CA 1.723 64.031 62.300 0.014 0.000 1.035 22 V CB -0.805 30.994 31.823 -0.041 0.000 0.658 22 V HN 0.182 nan 8.190 nan 0.000 0.452 23 A N -0.131 122.640 122.820 -0.082 0.000 1.883 23 A HA -0.262 4.059 4.320 0.001 0.000 0.217 23 A C 2.299 179.960 177.584 0.128 0.000 1.186 23 A CA 2.104 54.145 52.037 0.007 0.000 0.624 23 A CB -0.468 18.394 19.000 -0.231 0.000 0.822 23 A HN 0.540 nan 8.150 nan 0.000 0.444 24 K N -0.402 120.014 120.400 0.027 0.000 2.147 24 K HA -0.142 4.179 4.320 0.001 0.000 0.205 24 K C 2.040 178.626 176.600 -0.024 0.000 1.049 24 K CA 1.127 57.423 56.287 0.015 0.000 0.936 24 K CB -0.275 32.223 32.500 -0.003 0.000 0.722 24 K HN 0.619 nan 8.250 nan 0.000 0.446 25 N N 0.888 119.555 118.700 -0.055 0.000 2.120 25 N HA -0.127 4.613 4.740 0.001 0.000 0.188 25 N C 0.745 176.160 175.510 -0.159 0.000 1.024 25 N CA 0.733 53.692 53.050 -0.151 0.000 0.852 25 N CB 0.123 38.417 38.487 -0.321 0.000 1.003 25 N HN 0.102 nan 8.380 nan 0.000 0.424 26 M N -0.475 119.059 119.600 -0.108 0.000 2.043 26 M HA 0.054 4.535 4.480 0.001 0.000 0.272 26 M C 1.744 177.958 176.300 -0.142 0.000 1.279 26 M CA 0.289 55.522 55.300 -0.111 0.000 1.109 26 M CB 0.012 32.585 32.600 -0.045 0.000 1.377 26 M HN 0.062 nan 8.290 nan 0.000 0.469 27 G N -0.245 108.408 108.800 -0.244 0.000 2.653 27 G HA2 -0.083 3.878 3.960 0.001 0.000 0.212 27 G HA3 -0.083 3.878 3.960 0.001 0.000 0.212 27 G C -0.022 174.730 174.900 -0.247 0.000 1.138 27 G CA 0.119 45.072 45.100 -0.245 0.000 0.782 27 G HN 0.518 nan 8.290 nan 0.000 0.535 28 Y N -0.304 119.936 120.300 -0.100 0.000 2.610 28 Y HA 0.196 4.746 4.550 0.001 0.000 0.332 28 Y C 1.577 177.405 175.900 -0.120 0.000 1.201 28 Y CA 0.031 58.059 58.100 -0.120 0.000 1.465 28 Y CB 0.996 39.371 38.460 -0.142 0.000 1.283 28 Y HN -0.127 nan 8.280 nan 0.000 0.563 29 K N 0.861 121.276 120.400 0.026 0.000 2.308 29 K HA 0.098 4.419 4.320 0.001 0.000 0.197 29 K C -0.225 176.341 176.600 -0.056 0.000 1.049 29 K CA 0.412 56.679 56.287 -0.034 0.000 0.991 29 K CB 0.589 33.053 32.500 -0.061 0.000 0.836 29 K HN 0.630 nan 8.250 nan 0.000 0.500 30 E N -0.420 119.727 120.200 -0.090 0.000 2.290 30 E HA 0.293 4.644 4.350 0.001 0.000 0.274 30 E C -1.481 174.982 176.600 -0.229 0.000 0.889 30 E CA -0.691 55.621 56.400 -0.147 0.000 0.760 30 E CB 1.474 31.065 29.700 -0.181 0.000 1.206 30 E HN 0.009 nan 8.360 nan 0.000 0.419 31 C N 4.840 123.997 119.300 -0.237 0.000 2.329 31 C HA 0.574 5.035 4.460 0.001 0.000 0.329 31 C C -0.077 174.678 174.990 -0.393 0.000 1.275 31 C CA -0.603 58.179 59.018 -0.394 0.000 1.726 31 C CB -0.267 27.206 27.740 -0.444 0.000 2.291 31 C HN 0.583 nan 8.230 nan 0.000 0.514 32 I N 3.099 123.393 120.570 -0.461 0.000 2.354 32 I HA 0.321 4.492 4.170 0.001 0.000 0.286 32 I C -0.581 175.362 176.117 -0.290 0.000 1.007 32 I CA -0.066 61.076 61.300 -0.263 0.000 1.167 32 I CB 0.622 38.515 38.000 -0.178 0.000 1.320 32 I HN 0.501 nan 8.210 nan 0.000 0.458 33 F N 6.893 126.822 119.950 -0.035 0.000 2.424 33 F HA 0.459 4.987 4.527 0.002 0.000 0.356 33 F C 0.043 175.810 175.800 -0.056 0.000 1.110 33 F CA -0.264 57.709 58.000 -0.046 0.000 1.161 33 F CB 0.748 39.723 39.000 -0.041 0.000 1.115 33 F HN 0.184 nan 8.300 nan 0.000 0.507 34 L N 3.170 124.422 121.223 0.049 0.000 2.346 34 L HA 0.491 4.832 4.340 0.001 0.000 0.274 34 L C -0.852 175.790 176.870 -0.379 0.000 1.007 34 L CA -0.640 54.143 54.840 -0.095 0.000 0.818 34 L CB 2.023 44.038 42.059 -0.074 0.000 1.284 34 L HN 0.454 nan 8.230 nan 0.000 0.424 35 D N 0.554 120.731 120.400 -0.371 0.000 3.220 35 D HA 0.136 4.776 4.640 0.001 0.000 0.309 35 D C -1.335 174.855 176.300 -0.183 0.000 1.276 35 D CA -0.080 53.634 54.000 -0.477 0.000 0.736 35 D CB 0.519 41.208 40.800 -0.186 0.000 1.304 35 D HN 0.334 nan 8.370 nan 0.000 0.582 36 D N 1.020 121.345 120.400 -0.124 0.000 2.421 36 D HA 0.088 4.728 4.640 0.001 0.000 0.254 36 D C 0.322 176.780 176.300 0.264 0.000 1.238 36 D CA -0.519 53.541 54.000 0.100 0.000 0.919 36 D CB 0.496 41.338 40.800 0.070 0.000 1.152 36 D HN 0.109 nan 8.370 nan 0.000 0.552 37 F N 3.676 123.741 119.950 0.191 0.000 2.134 37 F HA -0.179 4.349 4.527 0.001 0.000 0.299 37 F C 2.191 178.058 175.800 0.112 0.000 1.097 37 F CA 1.417 59.531 58.000 0.189 0.000 1.264 37 F CB 0.452 39.531 39.000 0.131 0.000 1.001 37 F HN 0.269 nan 8.300 nan 0.000 0.479 38 K N -0.480 120.043 120.400 0.205 0.000 2.314 38 K HA 0.179 4.500 4.320 0.001 0.000 0.198 38 K C 2.010 178.666 176.600 0.093 0.000 1.045 38 K CA 1.088 57.446 56.287 0.119 0.000 0.988 38 K CB -1.616 30.988 32.500 0.175 0.000 0.783 38 K HN 0.279 nan 8.250 nan 0.000 0.484 39 G N 0.858 109.749 108.800 0.151 0.000 2.956 39 G HA2 -0.047 3.914 3.960 0.001 0.000 0.207 39 G HA3 -0.047 3.914 3.960 0.001 0.000 0.207 39 G C 1.241 176.227 174.900 0.144 0.000 1.162 39 G CA -0.168 45.084 45.100 0.252 0.000 0.796 39 G HN 0.130 nan 8.290 nan 0.000 0.527 40 M N -0.287 119.296 119.600 -0.028 0.000 2.349 40 M HA 0.076 4.556 4.480 0.001 0.000 0.266 40 M C 1.968 178.178 176.300 -0.151 0.000 1.076 40 M CA 0.735 55.982 55.300 -0.087 0.000 1.126 40 M CB 0.104 32.574 32.600 -0.217 0.000 1.392 40 M HN -0.012 nan 8.290 nan 0.000 0.440 41 K N -0.169 120.047 120.400 -0.307 0.000 2.365 41 K HA -0.008 4.313 4.320 0.001 0.000 0.199 41 K C 1.309 177.642 176.600 -0.445 0.000 1.045 41 K CA 1.075 57.106 56.287 -0.428 0.000 0.962 41 K CB -0.246 31.905 32.500 -0.583 0.000 0.759 41 K HN 0.359 nan 8.250 nan 0.000 0.469 42 F N 0.602 120.550 119.950 -0.003 0.000 2.656 42 F HA 0.111 4.639 4.527 0.001 0.000 0.291 42 F C 1.783 177.604 175.800 0.034 0.000 1.122 42 F CA -0.036 57.970 58.000 0.011 0.000 1.427 42 F CB 0.081 39.088 39.000 0.012 0.000 1.125 42 F HN -0.004 nan 8.300 nan 0.000 0.583 43 E N 0.529 120.846 120.200 0.194 0.000 2.396 43 E HA -0.182 4.168 4.350 0.001 0.000 0.200 43 E C 2.129 178.901 176.600 0.286 0.000 1.023 43 E CA 1.232 57.753 56.400 0.202 0.000 0.857 43 E CB -0.199 29.575 29.700 0.124 0.000 0.775 43 E HN 0.389 nan 8.360 nan 0.000 0.525 44 S N 0.201 115.996 115.700 0.158 0.000 2.447 44 S HA -0.153 4.318 4.470 0.001 0.000 0.233 44 S C 2.093 176.669 174.600 -0.040 0.000 1.006 44 S CA 1.360 59.554 58.200 -0.010 0.000 0.957 44 S CB -0.637 62.525 63.200 -0.063 0.000 0.773 44 S HN 0.353 nan 8.310 nan 0.000 0.507 45 T N 0.268 114.851 114.554 0.048 0.000 3.072 45 T HA 0.230 4.580 4.350 0.001 0.000 0.266 45 T C 0.692 175.414 174.700 0.037 0.000 1.127 45 T CA 0.055 62.178 62.100 0.038 0.000 1.107 45 T CB -0.736 68.174 68.868 0.070 0.000 0.910 45 T HN 0.363 nan 8.240 nan 0.000 0.513 46 L N 2.193 123.465 121.223 0.082 0.000 2.453 46 L HA 0.359 4.700 4.340 0.001 0.000 0.261 46 L C -1.921 174.970 176.870 0.036 0.000 1.179 46 L CA -2.563 52.345 54.840 0.113 0.000 0.813 46 L CB -0.021 42.164 42.059 0.209 0.000 1.110 46 L HN -0.022 nan 8.230 nan 0.000 0.466 47 P HA -0.040 nan 4.420 nan 0.000 0.262 47 P C -0.931 176.228 177.300 -0.234 0.000 1.182 47 P CA -0.104 62.845 63.100 -0.251 0.000 0.761 47 P CB 0.262 31.636 31.700 -0.543 0.000 0.795 48 K N 3.676 123.975 120.400 -0.169 0.000 2.737 48 K HA 0.124 4.445 4.320 0.001 0.000 0.251 48 K C 0.157 176.867 176.600 0.182 0.000 1.280 48 K CA -0.259 56.050 56.287 0.037 0.000 1.219 48 K CB -1.157 31.290 32.500 -0.089 0.000 1.587 48 K HN 0.382 nan 8.250 nan 0.000 0.279 49 Y N 0.569 121.119 120.300 0.415 0.000 2.511 49 Y HA -0.051 4.500 4.550 0.001 0.000 0.347 49 Y C 1.142 177.252 175.900 0.351 0.000 1.257 49 Y CA -0.551 57.675 58.100 0.210 0.000 1.469 49 Y CB 0.052 38.402 38.460 -0.183 0.000 1.353 49 Y HN 0.285 nan 8.280 nan 0.000 0.617 50 D N 0.500 121.136 120.400 0.393 0.000 2.443 50 D HA -0.001 4.640 4.640 0.001 0.000 0.234 50 D C -0.819 175.666 176.300 0.310 0.000 1.172 50 D CA 0.701 54.901 54.000 0.333 0.000 0.878 50 D CB 0.157 41.111 40.800 0.256 0.000 1.204 50 D HN 0.313 nan 8.370 nan 0.000 0.453 51 F N 0.663 120.740 119.950 0.212 0.000 2.546 51 F HA 0.543 5.071 4.527 0.001 0.000 0.320 51 F C -0.881 175.028 175.800 0.181 0.000 1.076 51 F CA -0.989 57.101 58.000 0.151 0.000 0.928 51 F CB 1.429 40.440 39.000 0.019 0.000 1.189 51 F HN 0.137 nan 8.300 nan 0.000 0.465 52 F N 4.267 124.325 119.950 0.179 0.000 2.591 52 F HA 0.633 5.160 4.527 0.001 0.000 0.309 52 F C -1.357 174.620 175.800 0.295 0.000 1.098 52 F CA -1.013 57.103 58.000 0.193 0.000 0.937 52 F CB 1.438 40.456 39.000 0.031 0.000 1.250 52 F HN 0.212 nan 8.300 nan 0.000 0.447 53 I N 5.285 125.584 120.570 -0.453 0.000 2.306 53 I HA 0.396 4.567 4.170 0.001 0.000 0.288 53 I C 0.188 176.297 176.117 -0.013 0.000 1.036 53 I CA -0.375 60.868 61.300 -0.095 0.000 1.221 53 I CB 1.498 39.458 38.000 -0.067 0.000 1.385 53 I HN 0.733 nan 8.210 nan 0.000 0.472 54 A N 8.186 131.227 122.820 0.368 0.000 3.258 54 A HA 0.597 4.917 4.320 0.001 0.000 0.275 54 A C 0.132 178.052 177.584 0.560 0.000 1.452 54 A CA -0.095 52.270 52.037 0.546 0.000 1.120 54 A CB -0.681 18.594 19.000 0.459 0.000 1.107 54 A HN 0.661 nan 8.150 nan 0.000 0.651 55 I N -0.699 120.099 120.570 0.380 0.000 2.693 55 I HA 0.791 4.961 4.170 0.001 0.000 0.303 55 I C 0.744 176.915 176.117 0.091 0.000 1.025 55 I CA -0.327 61.110 61.300 0.228 0.000 1.086 55 I CB 2.365 40.472 38.000 0.178 0.000 1.268 55 I HN 0.446 nan 8.210 nan 0.000 0.440 56 G N 2.694 111.462 108.800 -0.053 0.000 2.367 56 G HA2 0.119 4.080 3.960 0.001 0.000 0.272 56 G HA3 0.119 4.080 3.960 0.001 0.000 0.272 56 G C -1.153 173.785 174.900 0.063 0.000 1.271 56 G CA -0.967 44.145 45.100 0.021 0.000 0.893 56 G HN 0.719 nan 8.290 nan 0.000 0.485 57 N N -0.173 118.579 118.700 0.087 0.000 2.557 57 N HA -0.187 4.554 4.740 0.001 0.000 0.295 57 N C 1.066 176.614 175.510 0.064 0.000 1.468 57 N CA 0.898 53.981 53.050 0.055 0.000 0.805 57 N CB 0.166 38.663 38.487 0.017 0.000 1.019 57 N HN 0.571 nan 8.380 nan 0.000 0.478 58 N N 2.056 120.798 118.700 0.070 0.000 2.106 58 N HA -0.139 4.602 4.740 0.001 0.000 0.188 58 N C 1.321 176.841 175.510 0.015 0.000 1.029 58 N CA 1.712 54.831 53.050 0.114 0.000 0.848 58 N CB 0.032 38.612 38.487 0.154 0.000 1.007 58 N HN 0.842 nan 8.380 nan 0.000 0.423 59 E N -0.975 119.196 120.200 -0.049 0.000 2.500 59 E HA 0.172 4.523 4.350 0.001 0.000 0.217 59 E C 1.579 178.100 176.600 -0.132 0.000 0.848 59 E CA -0.074 56.246 56.400 -0.133 0.000 1.217 59 E CB 0.235 29.899 29.700 -0.060 0.000 1.217 59 E HN 0.084 nan 8.360 nan 0.000 0.573 60 I N 1.185 121.709 120.570 -0.075 0.000 2.315 60 I HA -0.187 3.984 4.170 0.001 0.000 0.248 60 I C 2.661 178.746 176.117 -0.053 0.000 1.117 60 I CA 0.810 62.079 61.300 -0.053 0.000 1.404 60 I CB -0.229 37.759 38.000 -0.020 0.000 1.071 60 I HN 0.058 nan 8.210 nan 0.000 0.419 61 R N 0.866 121.350 120.500 -0.027 0.000 2.113 61 R HA -0.268 4.073 4.340 0.001 0.000 0.244 61 R C 2.366 178.622 176.300 -0.073 0.000 1.142 61 R CA 1.967 58.080 56.100 0.022 0.000 0.953 61 R CB -0.335 30.058 30.300 0.155 0.000 0.860 61 R HN 0.362 nan 8.270 nan 0.000 0.438 62 K N 0.520 120.674 120.400 -0.409 0.000 2.031 62 K HA -0.170 4.151 4.320 0.001 0.000 0.205 62 K C 2.000 178.407 176.600 -0.321 0.000 1.049 62 K CA 1.348 57.110 56.287 -0.875 0.000 0.939 62 K CB 0.019 31.726 32.500 -1.323 0.000 0.717 62 K HN -0.162 nan 8.250 nan 0.000 0.438 63 K N 1.188 121.463 120.400 -0.208 0.000 2.044 63 K HA -0.084 4.237 4.320 0.001 0.000 0.210 63 K C 1.914 178.486 176.600 -0.046 0.000 1.049 63 K CA 1.564 57.804 56.287 -0.078 0.000 0.927 63 K CB -0.268 32.227 32.500 -0.008 0.000 0.713 63 K HN 0.238 nan 8.250 nan 0.000 0.443 64 I N -0.908 119.624 120.570 -0.063 0.000 2.353 64 I HA -0.241 3.930 4.170 0.001 0.000 0.248 64 I C 1.904 177.904 176.117 -0.196 0.000 1.119 64 I CA 0.721 61.909 61.300 -0.187 0.000 1.417 64 I CB -0.210 37.584 38.000 -0.343 0.000 1.078 64 I HN 0.160 nan 8.210 nan 0.000 0.421 65 Y N 1.947 122.131 120.300 -0.193 0.000 2.114 65 Y HA -0.385 4.165 4.550 0.001 0.000 0.282 65 Y C 2.639 178.469 175.900 -0.115 0.000 1.165 65 Y CA 2.006 60.035 58.100 -0.117 0.000 1.148 65 Y CB -0.152 38.344 38.460 0.059 0.000 0.972 65 Y HN 0.196 nan 8.280 nan 0.000 0.504 66 Q N -0.192 119.678 119.800 0.118 0.000 2.079 66 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 66 Q C 2.222 178.167 176.000 -0.091 0.000 0.974 66 Q CA 1.691 57.523 55.803 0.049 0.000 0.840 66 Q CB -0.131 28.632 28.738 0.041 0.000 0.898 66 Q HN 0.430 nan 8.270 nan 0.000 0.430 67 K N 0.528 120.838 120.400 -0.149 0.000 2.057 67 K HA -0.114 4.207 4.320 0.001 0.000 0.207 67 K C 1.955 178.403 176.600 -0.254 0.000 1.049 67 K CA 1.142 57.302 56.287 -0.211 0.000 0.931 67 K CB -0.044 32.282 32.500 -0.289 0.000 0.714 67 K HN 0.145 nan 8.250 nan 0.000 0.440 68 I N 0.547 120.904 120.570 -0.357 0.000 2.252 68 I HA -0.280 3.891 4.170 0.001 0.000 0.245 68 I C 2.132 178.074 176.117 -0.291 0.000 1.102 68 I CA 1.015 62.036 61.300 -0.466 0.000 1.385 68 I CB -0.173 37.296 38.000 -0.884 0.000 1.064 68 I HN 0.071 nan 8.210 nan 0.000 0.414 69 S N 0.541 116.047 115.700 -0.323 0.000 2.365 69 S HA -0.188 4.282 4.470 0.001 0.000 0.225 69 S C 1.761 176.289 174.600 -0.120 0.000 1.039 69 S CA 1.342 59.411 58.200 -0.218 0.000 1.033 69 S CB -0.307 62.762 63.200 -0.217 0.000 0.887 69 S HN 0.443 nan 8.310 nan 0.000 0.447 70 E N 1.362 121.494 120.200 -0.113 0.000 2.478 70 E HA 0.039 4.390 4.350 0.001 0.000 0.198 70 E C 0.653 177.197 176.600 -0.094 0.000 1.046 70 E CA 0.316 56.663 56.400 -0.088 0.000 0.870 70 E CB -0.352 29.299 29.700 -0.082 0.000 0.818 70 E HN 0.446 nan 8.360 nan 0.000 0.527 71 N N 0.155 118.803 118.700 -0.087 0.000 2.268 71 N HA 0.055 4.796 4.740 0.001 0.000 0.204 71 N C 0.714 176.113 175.510 -0.185 0.000 1.124 71 N CA 0.648 53.651 53.050 -0.078 0.000 0.838 71 N CB 1.194 39.688 38.487 0.012 0.000 0.994 71 N HN 0.249 nan 8.380 nan 0.000 0.489 72 G N 0.623 109.317 108.800 -0.177 0.000 2.137 72 G HA2 -0.258 3.703 3.960 0.001 0.000 0.237 72 G HA3 -0.258 3.703 3.960 0.001 0.000 0.237 72 G C -0.215 174.472 174.900 -0.354 0.000 1.002 72 G CA -0.254 44.689 45.100 -0.261 0.000 0.702 72 G HN 0.243 nan 8.290 nan 0.000 0.515 73 F N 0.105 119.988 119.950 -0.112 0.000 2.432 73 F HA 0.620 5.148 4.527 0.002 0.000 0.329 73 F C 0.766 176.541 175.800 -0.042 0.000 1.076 73 F CA -0.820 57.155 58.000 -0.043 0.000 1.018 73 F CB 1.407 40.354 39.000 -0.088 0.000 1.201 73 F HN -0.065 nan 8.300 nan 0.000 0.489 74 K N 3.060 123.617 120.400 0.262 0.000 2.211 74 K HA 0.496 4.817 4.320 0.001 0.000 0.275 74 K C -1.111 175.620 176.600 0.218 0.000 1.024 74 K CA -0.329 56.065 56.287 0.177 0.000 0.887 74 K CB 0.563 33.169 32.500 0.176 0.000 1.084 74 K HN 0.614 nan 8.250 nan 0.000 0.463 75 I N 6.204 126.833 120.570 0.098 0.000 2.306 75 I HA 0.094 4.265 4.170 0.001 0.000 0.288 75 I C 0.409 176.659 176.117 0.223 0.000 1.036 75 I CA -0.902 60.470 61.300 0.120 0.000 1.221 75 I CB 1.183 39.073 38.000 -0.183 0.000 1.385 75 I HN 0.357 nan 8.210 nan 0.000 0.472 76 V N 3.457 123.560 119.914 0.314 0.000 3.295 76 V HA 0.485 4.606 4.120 0.001 0.000 0.308 76 V C 0.224 176.560 176.094 0.404 0.000 1.068 76 V CA -0.809 61.678 62.300 0.310 0.000 1.062 76 V CB 0.883 32.880 31.823 0.290 0.000 1.162 76 V HN 0.586 nan 8.190 nan 0.000 0.456 77 N N 1.380 120.259 118.700 0.297 0.000 2.518 77 N HA 0.521 5.261 4.740 0.001 0.000 0.283 77 N C -0.826 174.772 175.510 0.146 0.000 1.119 77 N CA -0.261 52.961 53.050 0.287 0.000 0.983 77 N CB 1.300 39.893 38.487 0.177 0.000 1.139 77 N HN 0.675 nan 8.380 nan 0.000 0.465 78 L N 2.823 124.032 121.223 -0.022 0.000 2.298 78 L HA 0.535 4.876 4.340 0.001 0.000 0.284 78 L C -0.351 176.475 176.870 -0.074 0.000 1.013 78 L CA -0.431 54.284 54.840 -0.209 0.000 0.824 78 L CB 0.750 42.398 42.059 -0.685 0.000 1.221 78 L HN 0.330 nan 8.230 nan 0.000 0.418 79 I N 2.777 123.342 120.570 -0.008 0.000 2.439 79 I HA 0.295 4.466 4.170 0.001 0.000 0.285 79 I C -0.121 176.025 176.117 0.049 0.000 1.021 79 I CA -0.559 60.763 61.300 0.036 0.000 1.091 79 I CB 1.695 39.722 38.000 0.044 0.000 1.242 79 I HN 0.559 nan 8.210 nan 0.000 0.439 80 H N 6.208 125.264 119.070 -0.023 0.000 2.547 80 H HA 0.304 4.861 4.556 0.001 0.000 0.362 80 H C -0.064 175.265 175.328 0.002 0.000 1.181 80 H CA 0.317 56.352 56.048 -0.022 0.000 1.376 80 H CB 1.886 31.626 29.762 -0.036 0.000 1.488 80 H HN 0.578 nan 8.280 nan 0.000 0.583 81 K N 1.535 121.870 120.400 -0.108 0.000 2.354 81 K HA 0.062 4.383 4.320 0.001 0.000 0.194 81 K C 1.898 178.548 176.600 0.083 0.000 1.045 81 K CA 0.104 56.340 56.287 -0.085 0.000 1.026 81 K CB 0.560 32.946 32.500 -0.191 0.000 0.866 81 K HN 0.356 nan 8.250 nan 0.000 0.530 82 S N 1.246 117.135 115.700 0.314 0.000 2.402 82 S HA -0.005 4.465 4.470 0.001 0.000 0.229 82 S C 0.769 175.523 174.600 0.257 0.000 1.021 82 S CA 0.495 58.910 58.200 0.358 0.000 0.974 82 S CB -0.059 63.410 63.200 0.449 0.000 0.800 82 S HN 0.394 nan 8.310 nan 0.000 0.484 83 A N 1.200 124.148 122.820 0.214 0.000 2.498 83 A HA 0.404 4.724 4.320 0.001 0.000 0.239 83 A C -0.304 177.339 177.584 0.099 0.000 1.068 83 A CA 0.188 52.309 52.037 0.140 0.000 0.766 83 A CB -0.017 19.050 19.000 0.112 0.000 1.003 83 A HN 0.458 nan 8.150 nan 0.000 0.497 84 L N 3.266 124.535 121.223 0.076 0.000 2.298 84 L HA 0.502 4.843 4.340 0.001 0.000 0.284 84 L C -0.675 176.221 176.870 0.042 0.000 1.013 84 L CA 0.008 54.879 54.840 0.050 0.000 0.824 84 L CB 1.067 43.148 42.059 0.036 0.000 1.221 84 L HN 0.566 nan 8.230 nan 0.000 0.418 85 I N 2.018 122.610 120.570 0.037 0.000 2.439 85 I HA 0.202 4.373 4.170 0.001 0.000 0.285 85 I C 0.361 176.494 176.117 0.026 0.000 1.021 85 I CA -0.440 60.880 61.300 0.033 0.000 1.091 85 I CB 2.034 40.054 38.000 0.034 0.000 1.242 85 I HN 0.518 nan 8.210 nan 0.000 0.439 86 S N 7.811 123.527 115.700 0.026 0.000 2.552 86 S HA 0.124 4.595 4.470 0.001 0.000 0.289 86 S C -0.986 173.626 174.600 0.020 0.000 1.304 86 S CA -0.787 57.426 58.200 0.022 0.000 1.063 86 S CB 0.648 63.864 63.200 0.026 0.000 0.848 86 S HN 0.505 nan 8.310 nan 0.000 0.499 87 P HA -0.070 nan 4.420 nan 0.000 0.223 87 P C 1.021 178.330 177.300 0.015 0.000 1.144 87 P CA 1.044 64.152 63.100 0.014 0.000 0.783 87 P CB -0.183 31.523 31.700 0.010 0.000 0.771 88 S N -1.779 113.930 115.700 0.016 0.000 2.535 88 S HA 0.342 4.812 4.470 0.001 0.000 0.214 88 S C 1.118 175.730 174.600 0.020 0.000 0.980 88 S CA -0.202 58.008 58.200 0.017 0.000 0.907 88 S CB -0.576 62.634 63.200 0.016 0.000 0.790 88 S HN 0.153 nan 8.310 nan 0.000 0.510 89 A N 1.562 124.395 122.820 0.022 0.000 2.425 89 A HA 0.580 4.901 4.320 0.001 0.000 0.242 89 A C -0.053 177.542 177.584 0.018 0.000 1.077 89 A CA -0.226 51.824 52.037 0.022 0.000 0.781 89 A CB -0.148 18.866 19.000 0.024 0.000 1.020 89 A HN 0.575 nan 8.150 nan 0.000 0.494 90 I N 2.200 122.779 120.570 0.015 0.000 2.354 90 I HA 0.279 4.450 4.170 0.001 0.000 0.286 90 I C -0.821 175.303 176.117 0.012 0.000 1.007 90 I CA -0.405 60.903 61.300 0.013 0.000 1.167 90 I CB 1.711 39.717 38.000 0.010 0.000 1.320 90 I HN 0.269 nan 8.210 nan 0.000 0.458 91 V N 6.350 126.274 119.914 0.017 0.000 2.334 91 V HA 0.203 4.324 4.120 0.001 0.000 0.281 91 V C 0.339 176.446 176.094 0.021 0.000 1.016 91 V CA -0.841 61.470 62.300 0.019 0.000 0.832 91 V CB 1.248 33.089 31.823 0.030 0.000 0.999 91 V HN 0.653 nan 8.190 nan 0.000 0.439 92 E N 3.431 123.636 120.200 0.009 0.000 2.694 92 E HA -0.054 4.297 4.350 0.001 0.000 0.250 92 E C 0.205 176.829 176.600 0.039 0.000 0.963 92 E CA 0.330 56.738 56.400 0.013 0.000 0.949 92 E CB 0.822 30.513 29.700 -0.016 0.000 0.911 92 E HN 0.675 nan 8.360 nan 0.000 0.500 93 E N 3.509 123.738 120.200 0.049 0.000 2.344 93 E HA -0.062 4.289 4.350 0.001 0.000 0.270 93 E C -0.468 176.188 176.600 0.093 0.000 1.021 93 E CA -0.342 56.099 56.400 0.067 0.000 0.887 93 E CB 0.331 30.065 29.700 0.057 0.000 0.997 93 E HN 0.361 nan 8.360 nan 0.000 0.429 94 N N 2.434 121.206 118.700 0.120 0.000 2.696 94 N HA -0.226 4.515 4.740 0.001 0.000 0.256 94 N C -0.940 174.685 175.510 0.192 0.000 1.031 94 N CA 1.078 54.221 53.050 0.156 0.000 0.730 94 N CB -1.034 37.532 38.487 0.132 0.000 0.894 94 N HN 0.510 nan 8.380 nan 0.000 0.544 95 A N -0.860 122.081 122.820 0.202 0.000 2.605 95 A HA 0.624 4.945 4.320 0.001 0.000 0.292 95 A C 1.386 179.093 177.584 0.205 0.000 1.055 95 A CA 0.644 52.804 52.037 0.205 0.000 0.969 95 A CB -0.015 19.012 19.000 0.044 0.000 1.236 95 A HN 1.159 nan 8.150 nan 0.000 0.534 96 G N 0.226 109.212 108.800 0.310 0.000 2.249 96 G HA2 -0.244 3.717 3.960 0.001 0.000 0.273 96 G HA3 -0.244 3.717 3.960 0.001 0.000 0.273 96 G C 0.024 175.013 174.900 0.148 0.000 1.036 96 G CA 0.618 45.828 45.100 0.183 0.000 0.824 96 G HN 0.582 nan 8.290 nan 0.000 0.504 97 I N -0.059 120.674 120.570 0.271 0.000 2.342 97 I HA 0.415 4.586 4.170 0.001 0.000 0.291 97 I C 0.390 176.732 176.117 0.374 0.000 1.010 97 I CA -0.939 60.488 61.300 0.212 0.000 1.308 97 I CB 1.374 39.431 38.000 0.095 0.000 1.400 97 I HN 0.118 nan 8.210 nan 0.000 0.488 98 L N 8.892 130.328 121.223 0.355 0.000 2.272 98 L HA 0.535 4.876 4.340 0.001 0.000 0.289 98 L C -0.687 176.253 176.870 0.117 0.000 1.032 98 L CA 0.117 55.110 54.840 0.256 0.000 0.810 98 L CB 0.664 42.936 42.059 0.356 0.000 1.205 98 L HN 0.395 nan 8.230 nan 0.000 0.422 99 I N 6.397 127.007 120.570 0.066 0.000 2.390 99 I HA 0.273 4.444 4.170 0.001 0.000 0.283 99 I C 0.012 176.156 176.117 0.045 0.000 1.016 99 I CA -0.562 60.772 61.300 0.057 0.000 1.151 99 I CB 1.323 39.359 38.000 0.061 0.000 1.293 99 I HN 0.551 nan 8.210 nan 0.000 0.458 100 M N 7.170 126.785 119.600 0.025 0.000 2.184 100 M HA 0.204 4.685 4.480 0.001 0.000 0.296 100 M C -2.035 174.211 176.300 -0.090 0.000 1.165 100 M CA -1.850 53.429 55.300 -0.035 0.000 1.175 100 M CB -0.754 31.826 32.600 -0.034 0.000 1.392 100 M HN 0.191 nan 8.290 nan 0.000 0.457 101 P HA -0.230 nan 4.420 nan 0.000 0.250 101 P C -0.636 176.548 177.300 -0.193 0.000 1.095 101 P CA 0.843 63.611 63.100 -0.553 0.000 0.774 101 P CB -0.494 30.738 31.700 -0.779 0.000 0.678 102 Y N -1.274 118.975 120.300 -0.084 0.000 4.079 102 Y HA -0.202 4.348 4.550 0.001 0.000 0.223 102 Y C 0.896 176.790 175.900 -0.011 0.000 1.155 102 Y CA -0.299 57.785 58.100 -0.027 0.000 1.805 102 Y CB -2.496 35.945 38.460 -0.031 0.000 1.571 102 Y HN 0.155 nan 8.280 nan 0.000 0.654 103 V N 0.476 120.473 119.914 0.139 0.000 2.775 103 V HA 0.389 4.510 4.120 0.001 0.000 0.299 103 V C 0.652 176.792 176.094 0.078 0.000 1.062 103 V CA -0.674 61.678 62.300 0.088 0.000 1.063 103 V CB 1.805 33.666 31.823 0.062 0.000 0.994 103 V HN -0.010 nan 8.190 nan 0.000 0.483 104 V N 5.815 125.761 119.914 0.054 0.000 2.540 104 V HA 0.543 4.664 4.120 0.001 0.000 0.302 104 V C -0.375 175.739 176.094 0.034 0.000 1.035 104 V CA -0.430 61.895 62.300 0.041 0.000 0.873 104 V CB 1.784 33.624 31.823 0.028 0.000 0.992 104 V HN 0.654 nan 8.190 nan 0.000 0.428 105 I N 4.425 125.016 120.570 0.034 0.000 2.439 105 I HA 0.464 4.635 4.170 0.001 0.000 0.285 105 I C -0.273 175.865 176.117 0.035 0.000 1.021 105 I CA -0.429 60.889 61.300 0.030 0.000 1.091 105 I CB 1.772 39.789 38.000 0.028 0.000 1.242 105 I HN 0.543 nan 8.210 nan 0.000 0.439 106 N N 3.148 121.874 118.700 0.043 0.000 2.538 106 N HA 0.523 5.264 4.740 0.001 0.000 0.292 106 N C -0.003 175.549 175.510 0.069 0.000 1.262 106 N CA -0.540 52.546 53.050 0.061 0.000 0.976 106 N CB 0.971 39.514 38.487 0.093 0.000 1.161 106 N HN 0.663 nan 8.380 nan 0.000 0.598 107 A N 0.295 123.161 122.820 0.076 0.000 2.580 107 A HA -0.028 4.293 4.320 0.001 0.000 0.244 107 A C 0.590 178.217 177.584 0.072 0.000 1.045 107 A CA 0.507 52.581 52.037 0.061 0.000 0.761 107 A CB -0.595 18.429 19.000 0.040 0.000 0.962 107 A HN 0.736 nan 8.150 nan 0.000 0.512 108 K N -0.614 119.814 120.400 0.046 0.000 3.349 108 K HA -0.236 4.085 4.320 0.001 0.000 0.310 108 K C 0.554 177.172 176.600 0.031 0.000 1.267 108 K CA 0.687 56.997 56.287 0.038 0.000 0.920 108 K CB -2.139 30.386 32.500 0.042 0.000 1.240 108 K HN 1.321 nan 8.250 nan 0.000 0.453 109 A N 1.714 124.551 122.820 0.029 0.000 2.425 109 A HA 0.270 4.591 4.320 0.001 0.000 0.242 109 A C 0.167 177.755 177.584 0.007 0.000 1.077 109 A CA 0.321 52.364 52.037 0.010 0.000 0.781 109 A CB 0.426 19.431 19.000 0.008 0.000 1.020 109 A HN 0.248 nan 8.150 nan 0.000 0.494 110 K N 1.774 122.173 120.400 -0.003 0.000 2.376 110 K HA 0.536 4.857 4.320 0.001 0.000 0.257 110 K C -1.402 175.190 176.600 -0.012 0.000 0.939 110 K CA -0.536 55.748 56.287 -0.005 0.000 0.809 110 K CB 0.815 33.312 32.500 -0.006 0.000 1.121 110 K HN 0.566 nan 8.250 nan 0.000 0.425 111 I N 4.347 124.909 120.570 -0.012 0.000 2.382 111 I HA 0.269 4.439 4.170 0.001 0.000 0.286 111 I C 0.183 176.275 176.117 -0.042 0.000 1.002 111 I CA -0.484 60.802 61.300 -0.023 0.000 1.135 111 I CB 1.278 39.272 38.000 -0.010 0.000 1.288 111 I HN 0.758 nan 8.210 nan 0.000 0.448 112 E N 4.681 124.838 120.200 -0.071 0.000 2.803 112 E HA 0.455 4.805 4.350 0.001 0.000 0.250 112 E C -0.435 176.038 176.600 -0.211 0.000 1.102 112 E CA -1.030 55.303 56.400 -0.113 0.000 1.017 112 E CB 1.460 31.100 29.700 -0.100 0.000 1.346 112 E HN 0.411 nan 8.360 nan 0.000 0.532 113 K N -0.446 119.734 120.400 -0.367 0.000 2.159 113 K HA 0.382 4.703 4.320 0.001 0.000 0.266 113 K C 0.355 176.449 176.600 -0.844 0.000 0.975 113 K CA 0.149 56.161 56.287 -0.458 0.000 0.865 113 K CB 1.115 33.332 32.500 -0.472 0.000 1.087 113 K HN 0.632 nan 8.250 nan 0.000 0.446 114 G N 1.833 110.241 108.800 -0.654 0.000 2.203 114 G HA2 -0.241 3.720 3.960 0.001 0.000 0.263 114 G HA3 -0.241 3.720 3.960 0.001 0.000 0.263 114 G C 0.059 174.709 174.900 -0.418 0.000 1.012 114 G CA 0.257 44.953 45.100 -0.673 0.000 0.749 114 G HN 0.493 nan 8.290 nan 0.000 0.512 115 V N 0.626 120.373 119.914 -0.278 0.000 2.763 115 V HA 0.235 4.356 4.120 0.001 0.000 0.306 115 V C 1.202 177.278 176.094 -0.031 0.000 1.059 115 V CA 0.417 62.651 62.300 -0.110 0.000 1.138 115 V CB 1.174 32.950 31.823 -0.078 0.000 0.940 115 V HN 0.320 nan 8.190 nan 0.000 0.489 116 I N 5.941 126.487 120.570 -0.041 0.000 2.307 116 I HA 0.316 4.486 4.170 0.001 0.000 0.289 116 I C -0.334 175.770 176.117 -0.021 0.000 1.021 116 I CA -0.208 61.051 61.300 -0.067 0.000 1.224 116 I CB 0.912 38.692 38.000 -0.367 0.000 1.376 116 I HN 0.375 nan 8.210 nan 0.000 0.470 117 L N 6.579 127.818 121.223 0.027 0.000 2.287 117 L HA 0.372 4.713 4.340 0.001 0.000 0.280 117 L C 0.397 177.301 176.870 0.058 0.000 1.055 117 L CA -0.365 54.500 54.840 0.043 0.000 0.863 117 L CB -0.092 41.989 42.059 0.037 0.000 1.245 117 L HN 0.586 nan 8.230 nan 0.000 0.432 118 N N 1.140 119.890 118.700 0.083 0.000 2.347 118 N HA 0.057 4.797 4.740 0.001 0.000 0.253 118 N C 0.204 175.747 175.510 0.056 0.000 1.274 118 N CA -0.047 53.063 53.050 0.100 0.000 0.941 118 N CB 1.182 39.780 38.487 0.184 0.000 1.200 118 N HN 0.514 nan 8.380 nan 0.000 0.514 119 T N -0.284 114.292 114.554 0.036 0.000 2.934 119 T HA 0.006 4.357 4.350 0.001 0.000 0.306 119 T C 0.465 175.183 174.700 0.031 0.000 1.042 119 T CA 0.595 62.692 62.100 -0.005 0.000 1.145 119 T CB -0.218 68.608 68.868 -0.070 0.000 0.982 119 T HN 0.499 nan 8.240 nan 0.000 0.544 120 S N 1.578 117.315 115.700 0.062 0.000 3.358 120 S HA -0.204 4.267 4.470 0.001 0.000 0.309 120 S C 0.598 175.237 174.600 0.064 0.000 1.247 120 S CA 0.906 59.171 58.200 0.109 0.000 0.961 120 S CB -2.623 60.654 63.200 0.129 0.000 1.074 120 S HN 1.530 nan 8.310 nan 0.000 0.625 121 S N -0.093 115.635 115.700 0.047 0.000 2.593 121 S HA 0.590 5.061 4.470 0.001 0.000 0.269 121 S C 0.045 174.662 174.600 0.028 0.000 1.334 121 S CA -0.539 57.678 58.200 0.028 0.000 1.015 121 S CB 1.441 64.654 63.200 0.022 0.000 0.912 121 S HN 0.415 nan 8.310 nan 0.000 0.541 122 V N 2.425 122.347 119.914 0.013 0.000 2.577 122 V HA 0.406 4.527 4.120 0.001 0.000 0.303 122 V C -0.858 175.235 176.094 -0.001 0.000 1.042 122 V CA -0.761 61.545 62.300 0.011 0.000 0.872 122 V CB 1.549 33.377 31.823 0.009 0.000 0.998 122 V HN 0.811 nan 8.190 nan 0.000 0.423 123 I N 3.998 124.570 120.570 0.002 0.000 2.359 123 I HA 0.475 4.646 4.170 0.001 0.000 0.284 123 I C 0.511 176.621 176.117 -0.011 0.000 1.018 123 I CA -0.519 60.775 61.300 -0.011 0.000 1.173 123 I CB 1.201 39.198 38.000 -0.005 0.000 1.326 123 I HN 0.574 nan 8.210 nan 0.000 0.462 124 E N 3.768 123.945 120.200 -0.039 0.000 2.405 124 E HA 0.119 4.470 4.350 0.001 0.000 0.253 124 E C -0.144 176.413 176.600 -0.070 0.000 1.257 124 E CA -0.417 55.960 56.400 -0.039 0.000 0.960 124 E CB 0.575 30.221 29.700 -0.091 0.000 1.077 124 E HN 0.594 nan 8.360 nan 0.000 0.512 125 H N -0.396 118.671 119.070 -0.005 0.000 3.064 125 H HA 0.024 4.581 4.556 0.001 0.000 0.329 125 H C -0.007 175.318 175.328 -0.005 0.000 1.020 125 H CA 0.773 56.819 56.048 -0.004 0.000 1.402 125 H CB 0.051 29.810 29.762 -0.004 0.000 1.379 125 H HN 0.529 nan 8.280 nan 0.000 0.594 126 E N -0.631 119.586 120.200 0.028 0.000 3.496 126 E HA -0.273 4.078 4.350 0.001 0.000 0.300 126 E C -0.435 176.132 176.600 -0.056 0.000 0.877 126 E CA 0.614 57.011 56.400 -0.005 0.000 1.050 126 E CB -1.834 27.887 29.700 0.034 0.000 1.532 126 E HN 0.666 nan 8.360 nan 0.000 0.447 127 C N 1.165 120.420 119.300 -0.076 0.000 2.611 127 C HA 0.143 4.604 4.460 0.001 0.000 0.416 127 C C 1.222 176.192 174.990 -0.034 0.000 1.366 127 C CA -0.599 58.381 59.018 -0.063 0.000 1.761 127 C CB -0.315 27.387 27.740 -0.064 0.000 2.619 127 C HN 0.175 nan 8.230 nan 0.000 0.606 128 V N 5.808 125.704 119.914 -0.029 0.000 2.455 128 V HA 0.252 4.373 4.120 0.001 0.000 0.273 128 V C 0.232 176.312 176.094 -0.023 0.000 1.045 128 V CA -0.016 62.271 62.300 -0.023 0.000 0.976 128 V CB 0.187 31.999 31.823 -0.017 0.000 0.993 128 V HN 0.551 nan 8.190 nan 0.000 0.475 129 I N 4.754 125.311 120.570 -0.022 0.000 2.330 129 I HA 0.420 4.591 4.170 0.001 0.000 0.286 129 I C 1.007 177.110 176.117 -0.024 0.000 1.025 129 I CA -0.037 61.251 61.300 -0.019 0.000 1.197 129 I CB 0.685 38.674 38.000 -0.018 0.000 1.358 129 I HN 0.717 nan 8.210 nan 0.000 0.467 130 G N 5.098 113.891 108.800 -0.012 0.000 2.594 130 G HA2 0.123 4.084 3.960 0.001 0.000 0.243 130 G HA3 0.123 4.084 3.960 0.001 0.000 0.243 130 G C 0.072 174.955 174.900 -0.028 0.000 1.229 130 G CA -0.454 44.640 45.100 -0.011 0.000 0.843 130 G HN 0.648 nan 8.290 nan 0.000 0.578 131 E N -0.316 119.855 120.200 -0.048 0.000 2.708 131 E HA -0.055 4.296 4.350 0.001 0.000 0.260 131 E C -0.268 176.338 176.600 0.009 0.000 0.937 131 E CA 0.657 56.977 56.400 -0.132 0.000 0.953 131 E CB 0.028 29.719 29.700 -0.015 0.000 0.915 131 E HN 0.398 nan 8.360 nan 0.000 0.487 132 F N 0.220 120.138 119.950 -0.054 0.000 3.091 132 F HA -0.275 4.253 4.527 0.001 0.000 0.288 132 F C 0.491 176.305 175.800 0.023 0.000 0.907 132 F CA 0.281 58.260 58.000 -0.036 0.000 1.028 132 F CB -1.763 37.204 39.000 -0.056 0.000 1.022 132 F HN 0.168 nan 8.300 nan 0.000 0.665 133 S N -1.047 114.718 115.700 0.108 0.000 2.654 133 S HA 0.479 4.950 4.470 0.001 0.000 0.283 133 S C -0.371 174.325 174.600 0.159 0.000 1.180 133 S CA -0.474 57.807 58.200 0.135 0.000 1.021 133 S CB 1.346 64.593 63.200 0.078 0.000 1.018 133 S HN 0.338 nan 8.310 nan 0.000 0.532 134 H N 1.714 120.831 119.070 0.077 0.000 2.860 134 H HA 0.451 5.008 4.556 0.001 0.000 0.312 134 H C -1.513 173.744 175.328 -0.118 0.000 0.995 134 H CA -0.709 55.366 56.048 0.045 0.000 1.311 134 H CB 0.279 30.156 29.762 0.191 0.000 1.478 134 H HN 0.278 nan 8.280 nan 0.000 0.508 135 V N 5.974 126.004 119.914 0.193 0.000 2.334 135 V HA 0.213 4.334 4.120 0.001 0.000 0.267 135 V C 0.785 176.917 176.094 0.063 0.000 1.040 135 V CA -0.404 61.907 62.300 0.019 0.000 0.866 135 V CB 0.514 32.340 31.823 0.007 0.000 1.019 135 V HN 0.863 nan 8.190 nan 0.000 0.468 136 S N 4.291 119.907 115.700 -0.141 0.000 2.671 136 S HA 0.526 4.996 4.470 0.001 0.000 0.272 136 S C 0.198 174.789 174.600 -0.014 0.000 1.174 136 S CA -0.771 57.392 58.200 -0.062 0.000 1.004 136 S CB 1.227 64.256 63.200 -0.286 0.000 1.077 136 S HN 0.355 nan 8.310 nan 0.000 0.553 137 V N 1.754 121.683 119.914 0.026 0.000 2.583 137 V HA 0.317 4.438 4.120 0.001 0.000 0.302 137 V C 1.738 177.838 176.094 0.010 0.000 1.033 137 V CA 1.475 63.794 62.300 0.032 0.000 1.194 137 V CB -0.803 31.046 31.823 0.042 0.000 0.879 137 V HN 1.522 nan 8.190 nan 0.000 0.482 138 G N 3.682 112.493 108.800 0.018 0.000 2.168 138 G HA2 -0.158 3.803 3.960 0.001 0.000 0.263 138 G HA3 -0.158 3.803 3.960 0.001 0.000 0.263 138 G C 0.407 175.305 174.900 -0.004 0.000 0.977 138 G CA 0.272 45.380 45.100 0.014 0.000 0.659 138 G HN 1.625 nan 8.290 nan 0.000 0.533 139 A N -0.217 122.590 122.820 -0.021 0.000 2.388 139 A HA 0.673 4.994 4.320 0.001 0.000 0.257 139 A C 0.471 178.038 177.584 -0.028 0.000 1.095 139 A CA 0.332 52.344 52.037 -0.042 0.000 0.791 139 A CB 0.498 19.449 19.000 -0.082 0.000 1.029 139 A HN 0.456 nan 8.150 nan 0.000 0.489 140 K N 1.243 121.624 120.400 -0.032 0.000 2.471 140 K HA 0.429 4.750 4.320 0.001 0.000 0.252 140 K C -1.726 174.851 176.600 -0.038 0.000 0.938 140 K CA -0.413 55.858 56.287 -0.026 0.000 0.796 140 K CB 1.936 34.426 32.500 -0.017 0.000 1.161 140 K HN 0.612 nan 8.250 nan 0.000 0.425 141 C N 2.742 122.017 119.300 -0.041 0.000 2.281 141 C HA 0.570 5.030 4.460 0.001 0.000 0.325 141 C C 0.996 175.948 174.990 -0.064 0.000 1.282 141 C CA -0.584 58.400 59.018 -0.056 0.000 1.640 141 C CB 0.069 27.775 27.740 -0.057 0.000 2.288 141 C HN 0.935 nan 8.230 nan 0.000 0.507 142 A N 2.989 125.766 122.820 -0.071 0.000 2.292 142 A HA 0.626 4.947 4.320 0.001 0.000 0.265 142 A C 0.860 178.346 177.584 -0.163 0.000 1.133 142 A CA 0.239 52.225 52.037 -0.084 0.000 0.807 142 A CB -0.239 18.726 19.000 -0.059 0.000 1.102 142 A HN 1.162 nan 8.150 nan 0.000 0.502 143 G N -0.362 108.283 108.800 -0.258 0.000 2.353 143 G HA2 0.318 4.279 3.960 0.001 0.000 0.239 143 G HA3 0.318 4.279 3.960 0.001 0.000 0.239 143 G C 0.394 175.092 174.900 -0.337 0.000 1.295 143 G CA 0.549 45.287 45.100 -0.604 0.000 0.884 143 G HN 0.992 nan 8.290 nan 0.000 0.537 144 N N -0.550 117.965 118.700 -0.307 0.000 2.776 144 N HA -0.179 4.561 4.740 0.001 0.000 0.249 144 N C 0.059 175.508 175.510 -0.101 0.000 1.111 144 N CA 0.766 53.728 53.050 -0.147 0.000 0.711 144 N CB -0.901 37.530 38.487 -0.093 0.000 1.065 144 N HN 0.343 nan 8.380 nan 0.000 0.556 145 V N 0.948 120.798 119.914 -0.107 0.000 2.567 145 V HA 0.236 4.357 4.120 0.001 0.000 0.289 145 V C 0.725 176.782 176.094 -0.061 0.000 1.049 145 V CA -0.298 61.954 62.300 -0.081 0.000 0.969 145 V CB 1.858 33.630 31.823 -0.084 0.000 0.995 145 V HN 0.118 nan 8.190 nan 0.000 0.471 146 K N 5.319 125.689 120.400 -0.050 0.000 2.389 146 K HA 0.463 4.784 4.320 0.001 0.000 0.261 146 K C -1.081 175.501 176.600 -0.031 0.000 1.014 146 K CA -0.573 55.693 56.287 -0.035 0.000 0.920 146 K CB 0.629 33.113 32.500 -0.026 0.000 1.149 146 K HN 0.451 nan 8.250 nan 0.000 0.444 147 I N 3.936 124.491 120.570 -0.025 0.000 2.342 147 I HA 0.238 4.409 4.170 0.001 0.000 0.291 147 I C 1.216 177.336 176.117 0.004 0.000 1.010 147 I CA -0.331 60.961 61.300 -0.013 0.000 1.308 147 I CB 0.625 38.617 38.000 -0.012 0.000 1.400 147 I HN 0.762 nan 8.210 nan 0.000 0.488 148 G N 6.153 114.964 108.800 0.018 0.000 2.683 148 G HA2 0.159 4.119 3.960 0.001 0.000 0.260 148 G HA3 0.159 4.119 3.960 0.001 0.000 0.260 148 G C 0.065 174.993 174.900 0.045 0.000 1.238 148 G CA -0.622 44.497 45.100 0.031 0.000 0.934 148 G HN 0.571 nan 8.290 nan 0.000 0.534 149 K N 0.625 121.057 120.400 0.053 0.000 2.382 149 K HA 0.007 4.328 4.320 0.001 0.000 0.275 149 K C 0.693 177.352 176.600 0.097 0.000 1.009 149 K CA -0.028 56.305 56.287 0.078 0.000 0.970 149 K CB 0.271 32.819 32.500 0.080 0.000 0.934 149 K HN 0.618 nan 8.250 nan 0.000 0.479 150 N N 0.829 119.609 118.700 0.133 0.000 2.735 150 N HA -0.190 4.551 4.740 0.001 0.000 0.248 150 N C -1.101 174.493 175.510 0.140 0.000 1.083 150 N CA 0.350 53.484 53.050 0.140 0.000 0.703 150 N CB -1.115 37.431 38.487 0.098 0.000 1.005 150 N HN 0.450 nan 8.380 nan 0.000 0.550 151 C N 0.096 119.484 119.300 0.145 0.000 2.382 151 C HA 0.670 5.131 4.460 0.001 0.000 0.363 151 C C 0.504 175.635 174.990 0.235 0.000 1.213 151 C CA -0.641 58.474 59.018 0.161 0.000 2.363 151 C CB 0.680 28.485 27.740 0.108 0.000 2.397 151 C HN 0.376 nan 8.230 nan 0.000 0.573 152 F N 2.298 122.284 119.950 0.059 0.000 2.507 152 F HA 0.638 5.165 4.527 0.001 0.000 0.328 152 F C -0.992 174.819 175.800 0.017 0.000 1.136 152 F CA -0.642 57.376 58.000 0.029 0.000 0.930 152 F CB 0.651 39.645 39.000 -0.010 0.000 1.166 152 F HN 0.358 nan 8.300 nan 0.000 0.436 153 L N 6.829 127.719 121.223 -0.555 0.000 2.276 153 L HA 0.515 4.856 4.340 0.001 0.000 0.286 153 L C 0.775 177.182 176.870 -0.770 0.000 1.024 153 L CA -0.889 53.689 54.840 -0.436 0.000 0.826 153 L CB 1.021 42.946 42.059 -0.222 0.000 1.211 153 L HN 0.803 nan 8.230 nan 0.000 0.422 154 G N 2.915 111.427 108.800 -0.480 0.000 2.667 154 G HA2 0.219 4.180 3.960 0.001 0.000 0.250 154 G HA3 0.219 4.180 3.960 0.001 0.000 0.250 154 G C -0.029 174.765 174.900 -0.176 0.000 1.212 154 G CA -0.600 44.330 45.100 -0.283 0.000 0.874 154 G HN 0.656 nan 8.290 nan 0.000 0.561 155 I N 0.089 120.617 120.570 -0.070 0.000 2.752 155 I HA -0.096 4.074 4.170 0.001 0.000 0.289 155 I C 0.995 177.100 176.117 -0.020 0.000 1.197 155 I CA 0.448 61.728 61.300 -0.034 0.000 1.432 155 I CB 0.220 38.228 38.000 0.014 0.000 1.359 155 I HN 0.729 nan 8.210 nan 0.000 0.571 156 N N 3.504 122.191 118.700 -0.021 0.000 2.708 156 N HA -0.209 4.532 4.740 0.001 0.000 0.251 156 N C -0.271 175.230 175.510 -0.015 0.000 1.123 156 N CA 1.085 54.129 53.050 -0.010 0.000 0.739 156 N CB -0.966 37.523 38.487 0.004 0.000 1.113 156 N HN 0.811 nan 8.380 nan 0.000 0.561 157 S N -1.078 114.602 115.700 -0.033 0.000 2.645 157 S HA 0.741 5.212 4.470 0.001 0.000 0.266 157 S C 0.748 175.326 174.600 -0.037 0.000 1.258 157 S CA -0.072 58.109 58.200 -0.032 0.000 0.990 157 S CB 2.106 65.280 63.200 -0.043 0.000 0.967 157 S HN 0.839 nan 8.310 nan 0.000 0.556 158 C N -0.725 118.553 119.300 -0.036 0.000 3.241 158 C HA 0.881 5.342 4.460 0.001 0.000 0.312 158 C C -0.978 173.979 174.990 -0.055 0.000 1.350 158 C CA -0.804 58.189 59.018 -0.041 0.000 1.415 158 C CB 0.567 28.289 27.740 -0.030 0.000 1.770 158 C HN 0.768 nan 8.230 nan 0.000 0.466 159 V N 2.650 122.528 119.914 -0.061 0.000 2.483 159 V HA 0.421 4.542 4.120 0.001 0.000 0.297 159 V C 0.097 176.152 176.094 -0.065 0.000 1.027 159 V CA -0.403 61.851 62.300 -0.077 0.000 0.855 159 V CB 1.448 33.217 31.823 -0.089 0.000 0.995 159 V HN 0.910 nan 8.190 nan 0.000 0.424 160 L N 6.138 127.324 121.223 -0.062 0.000 2.482 160 L HA 0.266 4.607 4.340 0.001 0.000 0.273 160 L C -1.833 175.003 176.870 -0.055 0.000 1.228 160 L CA -1.247 53.563 54.840 -0.049 0.000 0.827 160 L CB 0.538 42.572 42.059 -0.041 0.000 1.099 160 L HN 0.383 nan 8.230 nan 0.000 0.494 161 P HA -0.001 nan 4.420 nan 0.000 0.268 161 P C -0.362 176.907 177.300 -0.051 0.000 1.208 161 P CA 0.075 63.141 63.100 -0.056 0.000 0.777 161 P CB 0.340 32.020 31.700 -0.034 0.000 0.875 162 N N -1.603 117.061 118.700 -0.060 0.000 2.850 162 N HA -0.148 4.593 4.740 0.001 0.000 0.249 162 N C -0.427 175.056 175.510 -0.046 0.000 1.060 162 N CA 0.814 53.836 53.050 -0.045 0.000 0.825 162 N CB -1.855 36.616 38.487 -0.026 0.000 1.132 162 N HN 0.449 nan 8.380 nan 0.000 0.564 163 L N 0.411 121.599 121.223 -0.058 0.000 2.344 163 L HA 0.493 4.834 4.340 0.001 0.000 0.272 163 L C 0.541 177.372 176.870 -0.064 0.000 1.035 163 L CA -0.457 54.345 54.840 -0.063 0.000 0.807 163 L CB 1.791 43.800 42.059 -0.083 0.000 1.237 163 L HN -0.111 nan 8.230 nan 0.000 0.442 164 S N 2.027 117.691 115.700 -0.060 0.000 2.482 164 S HA 0.616 5.087 4.470 0.001 0.000 0.303 164 S C -0.898 173.662 174.600 -0.065 0.000 1.091 164 S CA -0.457 57.713 58.200 -0.050 0.000 1.057 164 S CB 1.876 65.060 63.200 -0.028 0.000 1.031 164 S HN 0.307 nan 8.310 nan 0.000 0.485 165 L N 3.382 124.572 121.223 -0.055 0.000 2.333 165 L HA 0.768 5.109 4.340 0.001 0.000 0.280 165 L C 0.093 176.970 176.870 0.012 0.000 1.004 165 L CA -0.309 54.503 54.840 -0.046 0.000 0.820 165 L CB 1.001 43.020 42.059 -0.067 0.000 1.247 165 L HN 0.749 nan 8.230 nan 0.000 0.416 166 A N 3.176 126.025 122.820 0.049 0.000 2.386 166 A HA 0.334 4.655 4.320 0.001 0.000 0.248 166 A C -0.325 177.302 177.584 0.072 0.000 1.082 166 A CA -0.516 51.557 52.037 0.061 0.000 0.789 166 A CB -0.095 18.950 19.000 0.075 0.000 1.025 166 A HN 0.755 nan 8.150 nan 0.000 0.490 167 D N 1.431 121.866 120.400 0.059 0.000 2.629 167 D HA 0.154 4.794 4.640 0.001 0.000 0.228 167 D C -0.042 176.301 176.300 0.071 0.000 1.127 167 D CA 1.652 55.689 54.000 0.061 0.000 0.855 167 D CB 0.121 40.950 40.800 0.048 0.000 1.180 167 D HN 0.516 nan 8.370 nan 0.000 0.484 168 D N 0.110 120.558 120.400 0.079 0.000 3.082 168 D HA -0.145 4.496 4.640 0.001 0.000 0.216 168 D C -0.605 175.752 176.300 0.095 0.000 1.114 168 D CA 0.636 54.682 54.000 0.076 0.000 0.886 168 D CB -1.365 39.464 40.800 0.049 0.000 1.096 168 D HN 0.200 nan 8.370 nan 0.000 0.431 169 S N -0.179 115.601 115.700 0.133 0.000 2.608 169 S HA 0.730 5.201 4.470 0.001 0.000 0.291 169 S C 0.576 175.305 174.600 0.215 0.000 1.146 169 S CA -0.532 57.782 58.200 0.189 0.000 1.043 169 S CB 2.010 65.368 63.200 0.263 0.000 1.037 169 S HN 0.148 nan 8.310 nan 0.000 0.520 170 I N 2.536 123.254 120.570 0.247 0.000 2.418 170 I HA 0.335 4.506 4.170 0.001 0.000 0.287 170 I C -1.246 175.063 176.117 0.320 0.000 1.008 170 I CA -0.693 60.770 61.300 0.272 0.000 1.104 170 I CB 1.581 39.682 38.000 0.169 0.000 1.264 170 I HN 0.311 nan 8.210 nan 0.000 0.438 171 L N 6.624 128.015 121.223 0.279 0.000 2.265 171 L HA 0.639 4.980 4.340 0.001 0.000 0.289 171 L C 0.582 177.566 176.870 0.190 0.000 1.033 171 L CA 0.109 55.077 54.840 0.213 0.000 0.814 171 L CB 1.127 43.232 42.059 0.077 0.000 1.203 171 L HN 0.629 nan 8.230 nan 0.000 0.423 172 G N 3.175 112.082 108.800 0.178 0.000 2.664 172 G HA2 0.362 4.323 3.960 0.001 0.000 0.242 172 G HA3 0.362 4.323 3.960 0.001 0.000 0.242 172 G C 0.217 175.182 174.900 0.107 0.000 1.225 172 G CA -0.188 45.004 45.100 0.152 0.000 0.849 172 G HN 0.982 nan 8.290 nan 0.000 0.581 173 G N -1.316 107.548 108.800 0.106 0.000 2.305 173 G HA2 0.506 4.466 3.960 0.001 0.000 0.243 173 G HA3 0.506 4.466 3.960 0.001 0.000 0.243 173 G C 1.286 176.212 174.900 0.042 0.000 1.288 173 G CA 0.754 45.893 45.100 0.064 0.000 0.901 173 G HN 1.995 nan 8.290 nan 0.000 0.516 174 G N 0.331 109.145 108.800 0.024 0.000 2.179 174 G HA2 0.147 4.108 3.960 0.001 0.000 0.257 174 G HA3 0.147 4.108 3.960 0.001 0.000 0.257 174 G C 0.571 175.483 174.900 0.021 0.000 1.010 174 G CA 0.675 45.786 45.100 0.019 0.000 0.736 174 G HN 1.897 nan 8.290 nan 0.000 0.513 175 A N -0.487 122.349 122.820 0.026 0.000 2.312 175 A HA 0.884 5.205 4.320 0.001 0.000 0.328 175 A C 0.467 178.058 177.584 0.011 0.000 1.158 175 A CA 0.596 52.653 52.037 0.033 0.000 0.821 175 A CB 1.368 20.407 19.000 0.065 0.000 1.170 175 A HN 1.584 nan 8.150 nan 0.000 0.490 176 T N 2.126 116.685 114.554 0.008 0.000 2.809 176 T HA 0.467 4.818 4.350 0.001 0.000 0.296 176 T C -0.644 174.037 174.700 -0.032 0.000 1.015 176 T CA -0.438 61.653 62.100 -0.014 0.000 0.954 176 T CB -0.105 68.756 68.868 -0.012 0.000 0.950 176 T HN 0.598 nan 8.240 nan 0.000 0.450 177 L N 6.369 127.547 121.223 -0.075 0.000 2.410 177 L HA 0.433 4.774 4.340 0.001 0.000 0.273 177 L C 1.050 177.856 176.870 -0.108 0.000 1.144 177 L CA 0.489 55.244 54.840 -0.141 0.000 0.863 177 L CB 1.078 42.995 42.059 -0.237 0.000 1.140 177 L HN 0.703 nan 8.230 nan 0.000 0.463 178 V N 0.492 120.349 119.914 -0.095 0.000 3.502 178 V HA 0.451 4.571 4.120 0.001 0.000 0.288 178 V C 0.448 176.509 176.094 -0.056 0.000 1.461 178 V CA -0.166 62.100 62.300 -0.057 0.000 1.029 178 V CB -0.391 31.416 31.823 -0.026 0.000 0.843 178 V HN 0.681 nan 8.190 nan 0.000 0.438 179 K N 1.725 122.076 120.400 -0.083 0.000 2.482 179 K HA 0.446 4.766 4.320 0.001 0.000 0.251 179 K C -0.815 175.731 176.600 -0.089 0.000 0.936 179 K CA -0.780 55.471 56.287 -0.060 0.000 0.791 179 K CB 1.586 34.074 32.500 -0.020 0.000 1.213 179 K HN 0.134 nan 8.250 nan 0.000 0.428 180 N N 3.266 121.932 118.700 -0.056 0.000 2.219 180 N HA -0.097 4.644 4.740 0.001 0.000 0.263 180 N C -0.700 174.793 175.510 -0.028 0.000 1.269 180 N CA 0.806 53.829 53.050 -0.046 0.000 0.831 180 N CB 0.526 38.999 38.487 -0.022 0.000 1.059 180 N HN 0.380 nan 8.380 nan 0.000 0.475 181 Q N 1.367 121.149 119.800 -0.029 0.000 2.309 181 Q HA 0.224 4.565 4.340 0.001 0.000 0.264 181 Q C 0.316 176.332 176.000 0.027 0.000 1.008 181 Q CA -0.604 55.218 55.803 0.032 0.000 0.853 181 Q CB 1.551 30.338 28.738 0.082 0.000 1.314 181 Q HN 0.561 nan 8.270 nan 0.000 0.448 182 D N -0.287 120.136 120.400 0.038 0.000 2.350 182 D HA 0.017 4.658 4.640 0.001 0.000 0.213 182 D C -0.310 176.024 176.300 0.057 0.000 1.031 182 D CA 0.238 54.263 54.000 0.042 0.000 0.861 182 D CB 0.870 41.688 40.800 0.029 0.000 0.926 182 D HN 0.443 nan 8.370 nan 0.000 0.520 183 E N 1.519 121.765 120.200 0.078 0.000 2.214 183 E HA 0.214 4.564 4.350 0.001 0.000 0.274 183 E C 0.071 176.736 176.600 0.108 0.000 0.977 183 E CA -0.836 55.608 56.400 0.073 0.000 0.827 183 E CB 1.822 31.555 29.700 0.055 0.000 1.130 183 E HN 0.147 nan 8.360 nan 0.000 0.394 184 K N 0.400 120.849 120.400 0.082 0.000 2.440 184 K HA 0.432 4.753 4.320 0.001 0.000 0.270 184 K C 0.194 176.834 176.600 0.067 0.000 0.980 184 K CA -0.300 56.045 56.287 0.097 0.000 0.953 184 K CB 0.512 33.048 32.500 0.060 0.000 0.925 184 K HN 0.589 nan 8.250 nan 0.000 0.497 185 G N -0.244 108.596 108.800 0.067 0.000 2.495 185 G HA2 0.454 4.415 3.960 0.001 0.000 0.294 185 G HA3 0.454 4.415 3.960 0.001 0.000 0.294 185 G C -1.803 172.887 174.900 -0.350 0.000 1.397 185 G CA -0.871 44.088 45.100 -0.234 0.000 0.790 185 G HN 0.492 nan 8.290 nan 0.000 0.486 186 V N -0.259 119.249 119.914 -0.676 0.000 2.808 186 V HA 0.785 4.906 4.120 0.001 0.000 0.308 186 V C -1.344 174.442 176.094 -0.514 0.000 1.099 186 V CA -0.544 61.516 62.300 -0.399 0.000 0.920 186 V CB 1.795 33.513 31.823 -0.176 0.000 1.014 186 V HN 0.748 nan 8.190 nan 0.000 0.425 187 F N 3.194 123.160 119.950 0.025 0.000 3.483 187 F HA 0.411 4.939 4.527 0.001 0.000 0.402 187 F C -0.245 175.571 175.800 0.027 0.000 1.202 187 F CA -0.753 57.261 58.000 0.024 0.000 1.337 187 F CB 1.675 40.689 39.000 0.025 0.000 2.157 187 F HN 0.399 nan 8.300 nan 0.000 0.723 188 V N -0.109 119.889 119.914 0.140 0.000 2.612 188 V HA 1.022 5.143 4.120 0.001 0.000 0.301 188 V C 0.380 176.525 176.094 0.085 0.000 1.046 188 V CA -0.344 62.011 62.300 0.091 0.000 0.946 188 V CB 1.236 33.085 31.823 0.043 0.000 1.003 188 V HN 0.562 nan 8.190 nan 0.000 0.459 189 G N 1.764 110.604 108.800 0.067 0.000 2.531 189 G HA2 0.566 4.527 3.960 0.001 0.000 0.281 189 G HA3 0.566 4.527 3.960 0.001 0.000 0.281 189 G C -0.452 174.470 174.900 0.037 0.000 1.382 189 G CA -0.659 44.471 45.100 0.050 0.000 1.045 189 G HN 1.094 nan 8.290 nan 0.000 0.533 190 V N 1.588 121.520 119.914 0.029 0.000 2.439 190 V HA 0.313 4.434 4.120 0.001 0.000 0.282 190 V C -1.719 174.388 176.094 0.022 0.000 1.039 190 V CA -1.263 61.050 62.300 0.022 0.000 0.913 190 V CB 0.680 32.514 31.823 0.019 0.000 0.983 190 V HN 0.728 nan 8.190 nan 0.000 0.460 191 P HA -0.182 nan 4.420 nan 0.000 0.229 191 P C 0.149 177.457 177.300 0.014 0.000 1.028 191 P CA 0.730 63.840 63.100 0.016 0.000 0.829 191 P CB -0.297 31.411 31.700 0.013 0.000 0.734 192 A N 3.540 126.368 122.820 0.014 0.000 2.580 192 A HA 0.012 4.333 4.320 0.001 0.000 0.244 192 A C 0.691 178.281 177.584 0.010 0.000 1.045 192 A CA 0.326 52.370 52.037 0.012 0.000 0.761 192 A CB -0.133 18.874 19.000 0.012 0.000 0.962 192 A HN 0.579 nan 8.150 nan 0.000 0.512 193 K N 2.650 123.055 120.400 0.009 0.000 2.263 193 K HA 0.265 4.586 4.320 0.001 0.000 0.272 193 K C 0.422 177.026 176.600 0.006 0.000 1.033 193 K CA -0.573 55.718 56.287 0.007 0.000 0.884 193 K CB 0.551 33.055 32.500 0.007 0.000 1.107 193 K HN 0.769 nan 8.250 nan 0.000 0.460 194 R N 4.845 125.349 120.500 0.006 0.000 2.486 194 R HA -0.046 4.295 4.340 0.001 0.000 0.303 194 R C -0.162 176.140 176.300 0.005 0.000 0.958 194 R CA -0.033 56.070 56.100 0.005 0.000 1.077 194 R CB 0.368 30.671 30.300 0.004 0.000 0.921 194 R HN 0.536 nan 8.270 nan 0.000 0.406 195 M N 3.209 122.812 119.600 0.005 0.000 2.239 195 M HA 0.058 4.539 4.480 0.001 0.000 0.348 195 M C 0.691 176.993 176.300 0.004 0.000 1.239 195 M CA 0.416 55.718 55.300 0.004 0.000 1.114 195 M CB 0.490 33.092 32.600 0.004 0.000 1.641 195 M HN 0.712 nan 8.290 nan 0.000 0.453 196 E N 2.172 122.374 120.200 0.003 0.000 2.373 196 E HA 0.529 4.880 4.350 0.001 0.000 0.267 196 E C 0.702 177.304 176.600 0.003 0.000 1.032 196 E CA -0.068 56.334 56.400 0.003 0.000 0.889 196 E CB 0.230 29.932 29.700 0.002 0.000 0.984 196 E HN 0.857 nan 8.360 nan 0.000 0.425 197 G N 0.000 108.801 108.800 0.002 0.000 5.446 197 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 197 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 197 G CA 0.000 45.101 45.100 0.002 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925