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 3dkq_1_C DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXLIEI PNVFSKQEVS HLREQLDARR WIDGNQXXXX XXXXRKRNQQ DATA SEQUENCE LDKDDPVAVA LGQQIXDRLL AHPQFVSAAL PLQFYPPLFN RYQGGETFGY DATA SEQUENCE HIDNAIRSTP DGXIRTDLSA TLFLSEPENY QGGELVIQDT YGQQSIKLSA DATA SEQUENCE GSLVLYPSSS LHQVTPVLSG ERTAAFXWLQ SXVRDEGQRR LLFQLDQSIQ DATA SEQUENCE SLTAQTAAEQ ELFNLSGVYH NLLRRWSEL 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.268 176.870 -1.003 0.000 1.165 -4 L CA 0.000 54.542 54.840 -0.496 0.000 0.813 -4 L CB 0.000 41.944 42.059 -0.191 0.000 0.961 -3 Y N 3.798 123.814 120.300 -0.473 0.000 2.341 -3 Y HA 0.368 4.918 4.550 -0.000 0.000 0.340 -3 Y C 0.300 175.933 175.900 -0.446 0.000 0.997 -3 Y CA -0.357 57.447 58.100 -0.493 0.000 1.149 -3 Y CB 0.977 39.319 38.460 -0.197 0.000 1.171 -3 Y HN 0.362 nan 8.280 nan 0.000 0.494 -2 F N 1.065 121.144 119.950 0.214 0.000 2.987 -2 F HA 0.267 4.794 4.527 -0.000 0.000 0.302 -2 F C 0.216 176.092 175.800 0.127 0.000 1.221 -2 F CA -0.994 57.097 58.000 0.151 0.000 1.307 -2 F CB -0.364 38.735 39.000 0.164 0.000 1.108 -2 F HN 0.384 nan 8.300 nan 0.000 0.521 -1 Q N 1.910 121.831 119.800 0.202 0.000 2.371 -1 Q HA 0.345 4.685 4.340 -0.000 0.000 0.254 -1 Q C 1.037 177.108 176.000 0.119 0.000 1.264 -1 Q CA 0.456 56.341 55.803 0.137 0.000 0.904 -1 Q CB -0.022 28.759 28.738 0.071 0.000 1.507 -1 Q HN 0.766 nan 8.270 nan 0.000 0.495 3 I N 0.667 121.312 120.570 0.125 0.000 2.498 3 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 3 I C -0.922 175.267 176.117 0.119 0.000 1.032 3 I CA -0.175 61.194 61.300 0.116 0.000 1.073 3 I CB 1.968 40.016 38.000 0.080 0.000 1.251 3 I HN 0.848 nan 8.210 nan 0.000 0.426 4 E N 7.925 128.185 120.200 0.100 0.000 2.133 4 E HA 0.442 4.792 4.350 -0.000 0.000 0.274 4 E C -0.991 175.659 176.600 0.084 0.000 0.930 4 E CA -0.532 55.942 56.400 0.122 0.000 0.770 4 E CB 2.170 31.962 29.700 0.153 0.000 1.104 4 E HN 0.494 nan 8.360 nan 0.000 0.403 5 I N 5.860 126.483 120.570 0.088 0.000 2.337 5 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 5 I C -2.146 174.004 176.117 0.056 0.000 1.041 5 I CA -2.181 59.138 61.300 0.031 0.000 1.199 5 I CB 0.904 38.860 38.000 -0.074 0.000 1.370 5 I HN 0.200 nan 8.210 nan 0.000 0.470 6 P HA 0.179 nan 4.420 nan 0.000 0.279 6 P C -0.567 176.792 177.300 0.099 0.000 1.252 6 P CA -0.209 62.952 63.100 0.102 0.000 0.811 6 P CB 0.658 32.429 31.700 0.119 0.000 1.035 7 N N -0.177 118.586 118.700 0.105 0.000 2.725 7 N HA -0.117 4.623 4.740 -0.000 0.000 0.251 7 N C 1.025 176.585 175.510 0.083 0.000 1.031 7 N CA 0.445 53.557 53.050 0.103 0.000 0.720 7 N CB -2.004 36.535 38.487 0.087 0.000 0.930 7 N HN 0.164 nan 8.380 nan 0.000 0.543 8 V N -1.585 118.368 119.914 0.066 0.000 2.343 8 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 8 V C 0.981 176.924 176.094 -0.253 0.000 1.051 8 V CA 1.776 64.036 62.300 -0.067 0.000 1.036 8 V CB -0.265 31.517 31.823 -0.067 0.000 0.654 8 V HN 0.324 nan 8.190 nan 0.000 0.451 9 F N -0.666 119.322 119.950 0.062 0.000 2.561 9 F HA 0.527 5.054 4.527 -0.000 0.000 0.321 9 F C 0.661 176.503 175.800 0.069 0.000 1.065 9 F CA -0.692 57.347 58.000 0.065 0.000 0.934 9 F CB 1.580 40.619 39.000 0.066 0.000 1.215 9 F HN -0.083 nan 8.300 nan 0.000 0.471 10 S N 1.408 117.262 115.700 0.257 0.000 2.617 10 S HA 0.239 4.708 4.470 -0.000 0.000 0.259 10 S C 0.999 175.697 174.600 0.164 0.000 1.301 10 S CA -0.712 57.587 58.200 0.166 0.000 0.984 10 S CB 0.914 64.188 63.200 0.124 0.000 0.954 10 S HN 0.552 nan 8.310 nan 0.000 0.572 11 K N 0.601 121.071 120.400 0.116 0.000 2.097 11 K HA -0.122 4.197 4.320 -0.000 0.000 0.205 11 K C 2.243 178.899 176.600 0.094 0.000 1.050 11 K CA 1.640 57.986 56.287 0.099 0.000 0.938 11 K CB -0.770 31.774 32.500 0.074 0.000 0.718 11 K HN 0.851 nan 8.250 nan 0.000 0.442 12 Q N 1.269 121.123 119.800 0.091 0.000 2.046 12 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 12 Q C 1.694 177.763 176.000 0.114 0.000 0.975 12 Q CA 1.547 57.400 55.803 0.083 0.000 0.836 12 Q CB 0.117 28.892 28.738 0.062 0.000 0.896 12 Q HN 0.355 nan 8.270 nan 0.000 0.428 13 E N -0.592 119.698 120.200 0.150 0.000 2.077 13 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 13 E C 2.042 178.703 176.600 0.102 0.000 0.989 13 E CA 1.392 57.906 56.400 0.191 0.000 0.800 13 E CB 0.077 29.983 29.700 0.342 0.000 0.746 13 E HN 0.196 nan 8.360 nan 0.000 0.452 14 V N 0.857 120.829 119.914 0.096 0.000 2.343 14 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 14 V C 2.226 178.343 176.094 0.039 0.000 1.051 14 V CA 1.866 64.190 62.300 0.040 0.000 1.036 14 V CB -0.375 31.502 31.823 0.089 0.000 0.654 14 V HN 0.210 nan 8.190 nan 0.000 0.451 15 S N -1.114 114.628 115.700 0.071 0.000 2.368 15 S HA -0.241 4.228 4.470 -0.000 0.000 0.225 15 S C 1.986 176.636 174.600 0.083 0.000 1.030 15 S CA 1.776 60.017 58.200 0.068 0.000 0.999 15 S CB -0.418 62.825 63.200 0.071 0.000 0.844 15 S HN 0.791 nan 8.310 nan 0.000 0.459 16 H N 1.480 120.546 119.070 -0.005 0.000 2.389 16 H HA 0.133 4.689 4.556 -0.000 0.000 0.299 16 H C 1.844 177.143 175.328 -0.048 0.000 1.081 16 H CA 1.285 57.323 56.048 -0.017 0.000 1.345 16 H CB -0.436 29.323 29.762 -0.004 0.000 1.393 16 H HN 0.252 nan 8.280 nan 0.000 0.520 17 L N -0.360 120.779 121.223 -0.140 0.000 2.017 17 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 17 L C 2.702 179.472 176.870 -0.167 0.000 1.073 17 L CA 1.283 55.987 54.840 -0.227 0.000 0.745 17 L CB -0.318 41.601 42.059 -0.234 0.000 0.894 17 L HN 0.233 nan 8.230 nan 0.000 0.432 18 R N -0.018 120.437 120.500 -0.075 0.000 2.096 18 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 18 R C 2.031 178.313 176.300 -0.031 0.000 1.127 18 R CA 1.147 57.231 56.100 -0.028 0.000 0.968 18 R CB -0.487 29.817 30.300 0.007 0.000 0.861 18 R HN 0.477 nan 8.270 nan 0.000 0.440 19 E N 0.871 121.046 120.200 -0.042 0.000 2.077 19 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 19 E C 1.902 178.462 176.600 -0.068 0.000 0.989 19 E CA 1.220 57.603 56.400 -0.028 0.000 0.800 19 E CB 0.165 29.873 29.700 0.014 0.000 0.746 19 E HN 0.389 nan 8.360 nan 0.000 0.452 20 Q N -0.054 119.653 119.800 -0.156 0.000 2.046 20 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 20 Q C 2.420 178.328 176.000 -0.155 0.000 0.975 20 Q CA 1.164 56.855 55.803 -0.185 0.000 0.836 20 Q CB -0.016 28.544 28.738 -0.297 0.000 0.896 20 Q HN 0.329 nan 8.270 nan 0.000 0.428 21 L N 0.745 121.876 121.223 -0.153 0.000 2.056 21 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 21 L C 1.650 178.619 176.870 0.165 0.000 1.078 21 L CA 0.909 55.687 54.840 -0.103 0.000 0.749 21 L CB -0.310 41.699 42.059 -0.084 0.000 0.901 21 L HN 0.153 nan 8.230 nan 0.000 0.433 22 D N 0.272 120.771 120.400 0.165 0.000 2.218 22 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 22 D C 2.168 178.572 176.300 0.172 0.000 0.976 22 D CA 1.269 55.395 54.000 0.209 0.000 0.853 22 D CB -0.053 40.782 40.800 0.059 0.000 0.939 22 D HN 0.312 nan 8.370 nan 0.000 0.481 23 A N 0.749 123.613 122.820 0.073 0.000 2.066 23 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 23 A C 1.277 178.872 177.584 0.019 0.000 1.157 23 A CA 0.566 52.622 52.037 0.032 0.000 0.670 23 A CB 0.006 18.999 19.000 -0.012 0.000 0.804 23 A HN -0.007 nan 8.150 nan 0.000 0.453 24 R N -0.248 120.242 120.500 -0.017 0.000 2.649 24 R HA 0.226 4.566 4.340 -0.000 0.000 0.270 24 R C 0.269 176.506 176.300 -0.105 0.000 1.105 24 R CA -0.612 55.408 56.100 -0.134 0.000 1.193 24 R CB -0.051 30.061 30.300 -0.313 0.000 1.120 24 R HN 0.329 nan 8.270 nan 0.000 0.561 25 R N 1.283 121.688 120.500 -0.159 0.000 2.248 25 R HA 0.079 4.419 4.340 -0.000 0.000 0.337 25 R C -0.744 175.455 176.300 -0.167 0.000 1.085 25 R CA -0.234 55.819 56.100 -0.078 0.000 0.934 25 R CB 0.209 30.471 30.300 -0.063 0.000 1.034 25 R HN 0.402 nan 8.270 nan 0.000 0.465 26 W N 6.455 127.730 121.300 -0.042 0.000 2.437 26 W HA 0.268 4.928 4.660 -0.000 0.000 0.312 26 W C 0.055 176.550 176.519 -0.040 0.000 1.242 26 W CA -0.227 57.093 57.345 -0.042 0.000 1.340 26 W CB 0.407 29.838 29.460 -0.049 0.000 1.327 26 W HN 0.376 nan 8.180 nan 0.000 0.476 27 I N 4.348 124.975 120.570 0.095 0.000 2.385 27 I HA 0.142 4.312 4.170 -0.000 0.000 0.294 27 I C 0.200 176.351 176.117 0.058 0.000 0.988 27 I CA -0.781 60.549 61.300 0.050 0.000 1.265 27 I CB 0.788 38.786 38.000 -0.002 0.000 1.388 27 I HN 0.259 nan 8.210 nan 0.000 0.480 28 D N 3.394 123.813 120.400 0.031 0.000 2.377 28 D HA 0.687 5.327 4.640 -0.000 0.000 0.245 28 D C 0.217 176.507 176.300 -0.016 0.000 1.196 28 D CA 0.107 54.109 54.000 0.003 0.000 0.962 28 D CB 1.197 41.993 40.800 -0.007 0.000 1.127 28 D HN 0.795 nan 8.370 nan 0.000 0.471 29 G N -0.520 108.255 108.800 -0.042 0.000 2.355 29 G HA2 0.365 4.324 3.960 -0.000 0.000 0.296 29 G HA3 0.365 4.324 3.960 -0.000 0.000 0.296 29 G C -1.538 173.308 174.900 -0.091 0.000 1.507 29 G CA -0.941 44.127 45.100 -0.054 0.000 0.823 29 G HN 0.356 nan 8.290 nan 0.000 0.569 30 N N 1.199 119.843 118.700 -0.093 0.000 2.723 30 N HA 0.283 5.022 4.740 -0.000 0.000 0.290 30 N C 0.174 175.603 175.510 -0.134 0.000 1.882 30 N CA -0.630 52.342 53.050 -0.129 0.000 0.851 30 N CB 1.282 39.711 38.487 -0.096 0.000 1.234 30 N HN 0.679 nan 8.380 nan 0.000 0.491 41 K N 1.543 121.783 120.400 -0.266 0.000 2.523 41 K HA 0.760 5.080 4.320 -0.000 0.000 0.257 41 K C -1.404 175.059 176.600 -0.228 0.000 0.932 41 K CA -0.781 55.268 56.287 -0.397 0.000 0.812 41 K CB 2.248 34.227 32.500 -0.869 0.000 1.326 41 K HN 0.689 nan 8.250 nan 0.000 0.433 42 R N 3.167 123.575 120.500 -0.154 0.000 2.605 42 R HA 0.200 4.540 4.340 -0.000 0.000 0.291 42 R C -1.437 174.804 176.300 -0.099 0.000 1.226 42 R CA -0.326 55.711 56.100 -0.104 0.000 0.981 42 R CB 0.592 30.858 30.300 -0.056 0.000 1.215 42 R HN 0.983 nan 8.270 nan 0.000 0.428 43 N N 1.798 120.395 118.700 -0.173 0.000 3.439 43 N HA 0.271 5.011 4.740 -0.000 0.000 0.313 43 N C -1.594 173.799 175.510 -0.194 0.000 1.598 43 N CA -0.786 52.081 53.050 -0.305 0.000 0.830 43 N CB 1.143 39.190 38.487 -0.732 0.000 1.849 43 N HN 0.463 nan 8.380 nan 0.000 0.598 44 Q N -0.635 119.050 119.800 -0.191 0.000 2.394 44 Q HA 0.587 4.927 4.340 -0.000 0.000 0.273 44 Q C -1.137 174.978 176.000 0.192 0.000 1.089 44 Q CA -0.722 55.103 55.803 0.035 0.000 0.812 44 Q CB 2.797 31.593 28.738 0.095 0.000 1.353 44 Q HN 0.549 nan 8.270 nan 0.000 0.438 45 Q N 0.860 120.802 119.800 0.236 0.000 2.462 45 Q HA 0.520 4.860 4.340 -0.000 0.000 0.285 45 Q C -1.222 174.712 176.000 -0.111 0.000 1.035 45 Q CA -0.809 55.086 55.803 0.153 0.000 0.799 45 Q CB 2.344 31.124 28.738 0.069 0.000 1.452 45 Q HN 0.458 nan 8.270 nan 0.000 0.404 46 L N 1.027 122.021 121.223 -0.380 0.000 2.375 46 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 46 L C 0.005 176.767 176.870 -0.179 0.000 1.107 46 L CA -0.511 54.042 54.840 -0.477 0.000 0.806 46 L CB 0.688 42.368 42.059 -0.632 0.000 1.146 46 L HN 0.676 nan 8.230 nan 0.000 0.447 47 D N 1.257 121.564 120.400 -0.155 0.000 2.455 47 D HA -0.038 4.602 4.640 -0.000 0.000 0.241 47 D C 1.208 177.484 176.300 -0.039 0.000 1.138 47 D CA 0.006 53.963 54.000 -0.071 0.000 0.877 47 D CB 0.960 41.718 40.800 -0.070 0.000 1.187 47 D HN 0.517 nan 8.370 nan 0.000 0.451 48 K N 2.174 122.578 120.400 0.006 0.000 2.160 48 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 48 K C 0.323 176.919 176.600 -0.006 0.000 1.047 48 K CA 1.333 57.633 56.287 0.022 0.000 0.930 48 K CB 0.038 32.563 32.500 0.042 0.000 0.720 48 K HN 0.383 nan 8.250 nan 0.000 0.450 49 D N 1.427 121.816 120.400 -0.019 0.000 2.328 49 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 49 D C -0.243 176.030 176.300 -0.044 0.000 1.072 49 D CA 0.245 54.228 54.000 -0.028 0.000 0.850 49 D CB -0.137 40.649 40.800 -0.023 0.000 0.922 49 D HN 0.290 nan 8.370 nan 0.000 0.516 50 D N 2.194 122.556 120.400 -0.063 0.000 2.434 50 D HA -0.026 4.614 4.640 -0.000 0.000 0.252 50 D C -1.243 175.006 176.300 -0.085 0.000 1.185 50 D CA -1.421 52.522 54.000 -0.094 0.000 0.886 50 D CB 1.986 42.696 40.800 -0.151 0.000 1.148 50 D HN -0.008 nan 8.370 nan 0.000 0.483 51 P HA -0.151 nan 4.420 nan 0.000 0.218 51 P C 1.629 178.879 177.300 -0.084 0.000 1.148 51 P CA 0.490 63.550 63.100 -0.066 0.000 0.822 51 P CB 0.389 32.055 31.700 -0.056 0.000 0.784 52 V N 0.870 120.711 119.914 -0.122 0.000 2.358 52 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 52 V C 2.873 178.843 176.094 -0.207 0.000 1.047 52 V CA 2.114 64.316 62.300 -0.164 0.000 1.035 52 V CB -1.699 30.006 31.823 -0.197 0.000 0.658 52 V HN 0.102 nan 8.190 nan 0.000 0.452 53 A N -0.091 122.598 122.820 -0.219 0.000 1.908 53 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 53 A C 2.396 180.025 177.584 0.075 0.000 1.181 53 A CA 2.180 54.124 52.037 -0.154 0.000 0.627 53 A CB -0.704 18.256 19.000 -0.067 0.000 0.818 53 A HN 0.336 nan 8.150 nan 0.000 0.445 54 V N -0.192 119.728 119.914 0.009 0.000 2.295 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 54 V C 3.068 179.167 176.094 0.008 0.000 1.049 54 V CA 1.968 64.277 62.300 0.014 0.000 1.024 54 V CB -1.318 30.494 31.823 -0.017 0.000 0.648 54 V HN 0.626 nan 8.190 nan 0.000 0.447 55 A N -0.152 122.655 122.820 -0.021 0.000 1.877 55 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 55 A C 2.203 179.781 177.584 -0.009 0.000 1.186 55 A CA 1.899 53.922 52.037 -0.023 0.000 0.620 55 A CB -0.576 18.398 19.000 -0.044 0.000 0.822 55 A HN 0.501 nan 8.150 nan 0.000 0.443 56 L N -0.866 120.343 121.223 -0.023 0.000 2.156 56 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 56 L C 2.787 179.749 176.870 0.154 0.000 1.095 56 L CA 0.824 55.666 54.840 0.002 0.000 0.770 56 L CB -0.826 41.141 42.059 -0.153 0.000 0.914 56 L HN 0.508 nan 8.230 nan 0.000 0.439 57 G N -0.453 108.487 108.800 0.233 0.000 2.418 57 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 57 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 57 G C 1.516 176.396 174.900 -0.034 0.000 1.158 57 G CA 0.653 45.816 45.100 0.104 0.000 0.771 57 G HN 0.265 nan 8.290 nan 0.000 0.545 58 Q N 0.377 120.165 119.800 -0.019 0.000 2.084 58 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 58 Q C 2.597 178.583 176.000 -0.022 0.000 0.978 58 Q CA 1.782 57.557 55.803 -0.046 0.000 0.844 58 Q CB -0.360 28.365 28.738 -0.021 0.000 0.898 58 Q HN 0.644 nan 8.270 nan 0.000 0.426 59 Q N -0.324 119.495 119.800 0.031 0.000 2.084 59 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 59 Q C 0.559 176.671 176.000 0.187 0.000 0.978 59 Q CA 0.797 56.662 55.803 0.103 0.000 0.844 59 Q CB -0.150 28.658 28.738 0.117 0.000 0.898 59 Q HN 0.405 nan 8.270 nan 0.000 0.426 63 R N 1.761 122.227 120.500 -0.057 0.000 2.081 63 R HA 0.115 4.455 4.340 -0.000 0.000 0.235 63 R C 2.218 178.429 176.300 -0.150 0.000 1.131 63 R CA 1.367 57.371 56.100 -0.159 0.000 0.960 63 R CB -0.788 29.263 30.300 -0.415 0.000 0.856 63 R HN 0.218 nan 8.270 nan 0.000 0.436 64 L N -0.148 120.951 121.223 -0.207 0.000 2.056 64 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 64 L C 2.239 179.120 176.870 0.018 0.000 1.078 64 L CA 1.136 55.771 54.840 -0.342 0.000 0.749 64 L CB -0.408 41.190 42.059 -0.768 0.000 0.901 64 L HN 0.206 nan 8.230 nan 0.000 0.433 65 L N -0.367 120.931 121.223 0.125 0.000 2.362 65 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 65 L C 2.402 179.377 176.870 0.175 0.000 1.134 65 L CA 0.677 55.662 54.840 0.242 0.000 0.807 65 L CB -0.535 41.656 42.059 0.220 0.000 0.927 65 L HN 0.227 nan 8.230 nan 0.000 0.447 66 A N -2.358 120.527 122.820 0.109 0.000 2.251 66 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 66 A C 0.753 178.396 177.584 0.099 0.000 1.187 66 A CA 0.013 52.096 52.037 0.077 0.000 0.823 66 A CB -0.419 18.593 19.000 0.020 0.000 0.846 66 A HN 0.286 nan 8.150 nan 0.000 0.486 67 H N 0.559 119.672 119.070 0.071 0.000 2.597 67 H HA 0.280 4.836 4.556 -0.000 0.000 0.303 67 H C -2.147 173.281 175.328 0.166 0.000 1.057 67 H CA -1.846 54.258 56.048 0.094 0.000 1.261 67 H CB 1.633 31.447 29.762 0.087 0.000 1.397 67 H HN 0.059 nan 8.280 nan 0.000 0.461 68 P HA -0.108 nan 4.420 nan 0.000 0.217 68 P C 1.167 178.610 177.300 0.239 0.000 1.150 68 P CA 1.137 64.311 63.100 0.124 0.000 0.832 68 P CB 0.428 32.138 31.700 0.016 0.000 0.787 69 Q N -2.076 117.928 119.800 0.340 0.000 2.172 69 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 69 Q C 1.933 178.211 176.000 0.463 0.000 0.964 69 Q CA 0.878 56.952 55.803 0.451 0.000 0.855 69 Q CB -0.551 28.468 28.738 0.468 0.000 0.918 69 Q HN 0.232 nan 8.270 nan 0.000 0.444 70 F N 0.519 120.703 119.950 0.389 0.000 2.113 70 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 70 F C 1.943 177.833 175.800 0.149 0.000 1.103 70 F CA 0.995 59.088 58.000 0.155 0.000 1.248 70 F CB -0.232 38.801 39.000 0.056 0.000 0.999 70 F HN -0.221 nan 8.300 nan 0.000 0.475 71 V N -0.486 119.583 119.914 0.258 0.000 2.332 71 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 71 V C 2.669 178.804 176.094 0.069 0.000 1.055 71 V CA 2.094 64.475 62.300 0.135 0.000 1.038 71 V CB -1.151 30.801 31.823 0.215 0.000 0.651 71 V HN 0.518 nan 8.190 nan 0.000 0.450 72 S N -0.328 115.476 115.700 0.173 0.000 2.356 72 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 72 S C 2.136 176.915 174.600 0.299 0.000 1.032 72 S CA 1.670 60.034 58.200 0.273 0.000 1.005 72 S CB -0.352 63.055 63.200 0.345 0.000 0.867 72 S HN 0.617 nan 8.310 nan 0.000 0.449 73 A N 0.651 123.531 122.820 0.101 0.000 1.930 73 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 73 A C 2.263 179.642 177.584 -0.341 0.000 1.175 73 A CA 1.828 53.612 52.037 -0.422 0.000 0.627 73 A CB -0.922 17.674 19.000 -0.673 0.000 0.815 73 A HN 0.752 nan 8.150 nan 0.000 0.443 74 A N -1.691 120.884 122.820 -0.409 0.000 2.140 74 A HA 0.517 4.837 4.320 -0.000 0.000 0.209 74 A C 0.930 178.355 177.584 -0.266 0.000 1.181 74 A CA 0.295 52.071 52.037 -0.435 0.000 0.824 74 A CB -0.280 18.227 19.000 -0.821 0.000 0.879 74 A HN 0.682 nan 8.150 nan 0.000 0.480 75 L N 0.327 121.447 121.223 -0.170 0.000 3.879 75 L HA -0.109 4.231 4.340 -0.000 0.000 0.481 75 L C -2.253 174.559 176.870 -0.098 0.000 1.232 75 L CA -0.410 54.391 54.840 -0.064 0.000 0.736 75 L CB -1.491 40.567 42.059 -0.001 0.000 1.511 75 L HN 0.314 nan 8.230 nan 0.000 0.830 76 P HA 0.027 nan 4.420 nan 0.000 0.268 76 P C 0.380 177.624 177.300 -0.094 0.000 1.204 76 P CA -0.110 62.879 63.100 -0.184 0.000 0.768 76 P CB 1.632 33.184 31.700 -0.247 0.000 0.842 77 L N 2.519 123.678 121.223 -0.106 0.000 2.349 77 L HA 0.304 4.644 4.340 -0.000 0.000 0.200 77 L C 0.649 177.504 176.870 -0.024 0.000 1.064 77 L CA 1.531 56.346 54.840 -0.041 0.000 0.821 77 L CB -0.082 41.957 42.059 -0.033 0.000 1.027 77 L HN 0.476 nan 8.230 nan 0.000 0.476 78 Q N -0.833 118.927 119.800 -0.067 0.000 2.320 78 Q HA 0.328 4.668 4.340 -0.000 0.000 0.272 78 Q C -1.822 174.167 176.000 -0.018 0.000 1.023 78 Q CA -0.548 55.264 55.803 0.014 0.000 0.855 78 Q CB 1.455 30.220 28.738 0.044 0.000 1.367 78 Q HN 0.075 nan 8.270 nan 0.000 0.406 79 F N 1.704 121.704 119.950 0.083 0.000 2.399 79 F HA 0.363 4.890 4.527 -0.000 0.000 0.328 79 F C -0.372 175.509 175.800 0.135 0.000 1.084 79 F CA -0.494 57.570 58.000 0.106 0.000 1.053 79 F CB 0.927 39.966 39.000 0.066 0.000 1.209 79 F HN 0.523 nan 8.300 nan 0.000 0.502 80 Y N 4.474 124.957 120.300 0.305 0.000 2.336 80 Y HA 0.359 4.909 4.550 -0.000 0.000 0.335 80 Y C -2.297 173.714 175.900 0.185 0.000 1.046 80 Y CA -2.788 55.462 58.100 0.250 0.000 1.198 80 Y CB 0.515 39.205 38.460 0.384 0.000 1.182 80 Y HN 0.338 nan 8.280 nan 0.000 0.502 81 P HA 0.036 nan 4.420 nan 0.000 0.264 81 P C -2.574 174.694 177.300 -0.054 0.000 1.183 81 P CA -0.623 62.411 63.100 -0.109 0.000 0.763 81 P CB 0.057 31.652 31.700 -0.175 0.000 0.807 82 P HA 0.027 nan 4.420 nan 0.000 0.264 82 P C -0.603 176.512 177.300 -0.308 0.000 1.183 82 P CA 0.402 63.328 63.100 -0.289 0.000 0.763 82 P CB 0.345 31.762 31.700 -0.472 0.000 0.807 83 L N 4.203 125.265 121.223 -0.269 0.000 2.313 83 L HA 0.524 4.864 4.340 -0.000 0.000 0.283 83 L C -1.053 175.661 176.870 -0.260 0.000 1.013 83 L CA -0.762 54.015 54.840 -0.104 0.000 0.816 83 L CB 0.457 42.613 42.059 0.162 0.000 1.236 83 L HN 0.157 nan 8.230 nan 0.000 0.419 84 F N 3.686 123.657 119.950 0.035 0.000 2.410 84 F HA 0.395 4.922 4.527 -0.000 0.000 0.349 84 F C 0.228 176.134 175.800 0.177 0.000 1.117 84 F CA -0.452 57.593 58.000 0.074 0.000 1.104 84 F CB 1.114 40.094 39.000 -0.033 0.000 1.122 84 F HN 0.572 nan 8.300 nan 0.000 0.483 85 N N 1.999 120.953 118.700 0.424 0.000 2.312 85 N HA 0.733 5.473 4.740 -0.000 0.000 0.296 85 N C -1.477 174.179 175.510 0.243 0.000 1.193 85 N CA -1.239 52.008 53.050 0.327 0.000 0.773 85 N CB 2.174 40.751 38.487 0.151 0.000 1.435 85 N HN 0.634 nan 8.380 nan 0.000 0.484 86 R N 0.675 121.145 120.500 -0.052 0.000 2.548 86 R HA 0.379 4.719 4.340 -0.000 0.000 0.280 86 R C -1.941 174.112 176.300 -0.412 0.000 1.061 86 R CA -0.631 55.310 56.100 -0.265 0.000 0.915 86 R CB 1.013 30.936 30.300 -0.628 0.000 1.210 86 R HN 0.722 nan 8.270 nan 0.000 0.442 87 Y N 3.354 123.560 120.300 -0.156 0.000 2.338 87 Y HA 0.322 4.872 4.550 -0.000 0.000 0.333 87 Y C -0.235 175.581 175.900 -0.142 0.000 0.968 87 Y CA -0.427 57.602 58.100 -0.118 0.000 1.123 87 Y CB 2.126 40.529 38.460 -0.095 0.000 1.165 87 Y HN 0.574 nan 8.280 nan 0.000 0.452 88 Q N 0.222 120.033 119.800 0.019 0.000 2.590 88 Q HA 0.616 4.956 4.340 -0.000 0.000 0.295 88 Q C 0.076 176.082 176.000 0.010 0.000 0.973 88 Q CA -1.153 54.649 55.803 -0.003 0.000 0.768 88 Q CB 1.949 30.651 28.738 -0.059 0.000 1.479 88 Q HN 0.864 nan 8.270 nan 0.000 0.419 89 G N -0.284 108.523 108.800 0.011 0.000 2.412 89 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.297 89 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.297 89 G C 0.938 175.849 174.900 0.019 0.000 0.965 89 G CA 1.007 46.113 45.100 0.010 0.000 1.134 89 G HN 1.983 nan 8.290 nan 0.000 0.511 90 G N -1.360 107.460 108.800 0.034 0.000 2.179 90 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 90 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 90 G C 0.307 175.242 174.900 0.057 0.000 0.977 90 G CA 0.760 45.883 45.100 0.038 0.000 0.641 90 G HN 1.020 nan 8.290 nan 0.000 0.533 91 E N 0.617 120.864 120.200 0.078 0.000 2.414 91 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 91 E C 0.388 177.147 176.600 0.266 0.000 1.000 91 E CA 1.139 57.616 56.400 0.128 0.000 0.914 91 E CB 0.841 30.589 29.700 0.080 0.000 0.948 91 E HN 0.206 nan 8.360 nan 0.000 0.444 92 T N 1.969 116.684 114.554 0.268 0.000 2.802 92 T HA 0.462 4.812 4.350 -0.000 0.000 0.311 92 T C -2.139 172.735 174.700 0.291 0.000 1.405 92 T CA -0.671 61.565 62.100 0.228 0.000 1.016 92 T CB 0.650 69.565 68.868 0.078 0.000 1.352 92 T HN 0.287 nan 8.240 nan 0.000 0.498 93 F N 2.137 122.121 119.950 0.056 0.000 2.577 93 F HA 0.674 5.201 4.527 -0.000 0.000 0.344 93 F C 0.472 176.242 175.800 -0.049 0.000 1.145 93 F CA -0.815 57.201 58.000 0.026 0.000 0.996 93 F CB 1.021 40.056 39.000 0.058 0.000 1.248 93 F HN 0.734 nan 8.300 nan 0.000 0.447 94 G N 3.363 112.341 108.800 0.297 0.000 2.667 94 G HA2 0.056 4.016 3.960 -0.000 0.000 0.250 94 G HA3 0.056 4.016 3.960 -0.000 0.000 0.250 94 G C -0.993 174.063 174.900 0.259 0.000 1.212 94 G CA -0.341 44.859 45.100 0.168 0.000 0.874 94 G HN 0.518 nan 8.290 nan 0.000 0.561 95 Y N 1.990 122.382 120.300 0.153 0.000 2.805 95 Y HA 0.153 4.703 4.550 -0.000 0.000 0.331 95 Y C 1.361 177.332 175.900 0.119 0.000 1.241 95 Y CA 1.048 59.182 58.100 0.056 0.000 1.546 95 Y CB 0.007 38.471 38.460 0.007 0.000 1.248 95 Y HN 0.662 nan 8.280 nan 0.000 0.559 96 H N 1.692 120.790 119.070 0.048 0.000 2.981 96 H HA 0.550 5.106 4.556 -0.000 0.000 0.327 96 H C -1.741 173.540 175.328 -0.079 0.000 1.342 96 H CA -1.178 54.872 56.048 0.004 0.000 1.123 96 H CB 0.868 30.663 29.762 0.055 0.000 1.851 96 H HN 0.526 nan 8.280 nan 0.000 0.531 97 I N 1.828 122.414 120.570 0.025 0.000 2.404 97 I HA 0.127 4.297 4.170 -0.000 0.000 0.293 97 I C -0.507 175.747 176.117 0.228 0.000 0.992 97 I CA -0.751 60.594 61.300 0.076 0.000 1.149 97 I CB 1.673 39.724 38.000 0.085 0.000 1.315 97 I HN 0.413 nan 8.210 nan 0.000 0.446 98 D N 5.282 125.881 120.400 0.331 0.000 2.372 98 D HA 0.108 4.747 4.640 -0.000 0.000 0.243 98 D C 0.049 176.414 176.300 0.108 0.000 1.121 98 D CA -0.010 54.191 54.000 0.335 0.000 0.898 98 D CB 0.565 41.674 40.800 0.515 0.000 1.202 98 D HN 0.317 nan 8.370 nan 0.000 0.428 99 N N 0.492 119.186 118.700 -0.011 0.000 2.454 99 N HA 0.041 4.781 4.740 -0.000 0.000 0.254 99 N C 0.735 176.148 175.510 -0.162 0.000 1.228 99 N CA -0.078 52.919 53.050 -0.089 0.000 0.900 99 N CB 1.109 39.516 38.487 -0.133 0.000 1.089 99 N HN 0.437 nan 8.380 nan 0.000 0.449 100 A N 2.749 125.505 122.820 -0.106 0.000 1.969 100 A HA -0.014 4.305 4.320 -0.000 0.000 0.218 100 A C 0.804 178.299 177.584 -0.149 0.000 1.169 100 A CA 1.006 52.978 52.037 -0.108 0.000 0.635 100 A CB 0.045 19.008 19.000 -0.062 0.000 0.810 100 A HN 0.560 nan 8.150 nan 0.000 0.445 101 I N -0.366 120.117 120.570 -0.146 0.000 2.474 101 I HA 0.533 4.703 4.170 -0.000 0.000 0.294 101 I C -0.235 175.774 176.117 -0.181 0.000 1.005 101 I CA -0.471 60.749 61.300 -0.134 0.000 1.113 101 I CB 1.360 39.315 38.000 -0.075 0.000 1.289 101 I HN 0.101 nan 8.210 nan 0.000 0.436 102 R N 2.379 122.776 120.500 -0.172 0.000 2.673 102 R HA 0.406 4.746 4.340 -0.000 0.000 0.281 102 R C -0.851 175.461 176.300 0.019 0.000 0.991 102 R CA -0.651 55.353 56.100 -0.160 0.000 0.896 102 R CB 2.597 32.666 30.300 -0.384 0.000 1.201 102 R HN 0.659 nan 8.270 nan 0.000 0.457 103 S N 1.035 116.785 115.700 0.084 0.000 2.475 103 S HA 0.367 4.837 4.470 -0.000 0.000 0.281 103 S C 0.079 174.802 174.600 0.204 0.000 1.198 103 S CA -0.241 58.027 58.200 0.113 0.000 1.063 103 S CB 0.577 63.825 63.200 0.080 0.000 0.972 103 S HN 0.613 nan 8.310 nan 0.000 0.486 104 T N 2.695 117.321 114.554 0.120 0.000 2.927 104 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 104 T C -2.072 172.620 174.700 -0.014 0.000 1.040 104 T CA -1.739 60.370 62.100 0.014 0.000 1.010 104 T CB 0.810 69.675 68.868 -0.004 0.000 1.177 104 T HN 0.325 nan 8.240 nan 0.000 0.546 105 P HA 0.091 nan 4.420 nan 0.000 0.222 105 P C 0.090 177.383 177.300 -0.013 0.000 1.147 105 P CA 0.872 63.951 63.100 -0.034 0.000 0.790 105 P CB 0.066 31.734 31.700 -0.053 0.000 0.780 106 D N -0.301 120.094 120.400 -0.007 0.000 3.035 106 D HA 0.389 5.029 4.640 -0.000 0.000 0.290 106 D C 0.945 177.255 176.300 0.017 0.000 1.360 106 D CA 0.207 54.212 54.000 0.008 0.000 0.862 106 D CB 0.288 41.095 40.800 0.012 0.000 1.078 106 D HN 0.074 nan 8.370 nan 0.000 0.487 110 R N 2.582 123.058 120.500 -0.041 0.000 2.254 110 R HA 0.482 4.822 4.340 -0.000 0.000 0.318 110 R C -0.252 176.000 176.300 -0.080 0.000 1.031 110 R CA -0.002 56.058 56.100 -0.067 0.000 0.905 110 R CB 1.212 31.482 30.300 -0.051 0.000 1.050 110 R HN 0.820 nan 8.270 nan 0.000 0.456 111 T N 1.162 115.636 114.554 -0.133 0.000 3.176 111 T HA 0.108 4.458 4.350 -0.000 0.000 0.301 111 T C 0.290 174.961 174.700 -0.049 0.000 1.115 111 T CA -0.797 61.224 62.100 -0.132 0.000 1.027 111 T CB 0.507 69.138 68.868 -0.395 0.000 1.063 111 T HN 0.505 nan 8.240 nan 0.000 0.669 112 D N 2.379 122.757 120.400 -0.037 0.000 2.137 112 D HA 0.138 4.778 4.640 -0.000 0.000 0.202 112 D C 0.641 176.918 176.300 -0.039 0.000 0.970 112 D CA 0.817 54.789 54.000 -0.045 0.000 0.837 112 D CB 0.325 41.084 40.800 -0.067 0.000 0.981 112 D HN 0.493 nan 8.370 nan 0.000 0.475 113 L N -0.058 121.143 121.223 -0.037 0.000 2.388 113 L HA 0.326 4.666 4.340 -0.000 0.000 0.264 113 L C -0.381 176.437 176.870 -0.086 0.000 0.998 113 L CA -0.534 54.252 54.840 -0.091 0.000 0.817 113 L CB 2.652 44.628 42.059 -0.138 0.000 1.338 113 L HN -0.300 nan 8.230 nan 0.000 0.414 114 S N 0.948 116.444 115.700 -0.340 0.000 2.638 114 S HA 0.905 5.375 4.470 -0.000 0.000 0.298 114 S C -0.647 173.498 174.600 -0.758 0.000 1.111 114 S CA -0.586 57.233 58.200 -0.634 0.000 1.027 114 S CB 2.021 64.708 63.200 -0.855 0.000 1.064 114 S HN 0.697 nan 8.310 nan 0.000 0.525 115 A N 1.432 123.858 122.820 -0.658 0.000 2.517 115 A HA 0.695 5.014 4.320 -0.000 0.000 0.297 115 A C -0.859 176.616 177.584 -0.182 0.000 1.050 115 A CA -0.651 51.233 52.037 -0.254 0.000 0.694 115 A CB 1.435 20.388 19.000 -0.077 0.000 1.277 115 A HN 0.562 nan 8.150 nan 0.000 0.400 116 T N 2.331 116.928 114.554 0.071 0.000 2.809 116 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 116 T C -0.889 173.734 174.700 -0.128 0.000 0.992 116 T CA -0.224 61.849 62.100 -0.045 0.000 0.957 116 T CB 0.946 69.737 68.868 -0.128 0.000 0.942 116 T HN 0.702 nan 8.240 nan 0.000 0.439 117 L N 4.584 125.726 121.223 -0.135 0.000 2.264 117 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 117 L C -1.172 175.666 176.870 -0.054 0.000 1.044 117 L CA -0.446 54.391 54.840 -0.005 0.000 0.807 117 L CB -0.044 42.033 42.059 0.030 0.000 1.192 117 L HN 0.485 nan 8.230 nan 0.000 0.425 118 F N 5.777 125.795 119.950 0.113 0.000 2.427 118 F HA 0.297 4.824 4.527 -0.000 0.000 0.352 118 F C 0.839 176.708 175.800 0.115 0.000 1.100 118 F CA -0.112 57.961 58.000 0.121 0.000 1.191 118 F CB 0.732 39.812 39.000 0.133 0.000 1.128 118 F HN 0.391 nan 8.300 nan 0.000 0.533 119 L N 2.032 123.403 121.223 0.245 0.000 3.069 119 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 119 L C -0.139 176.828 176.870 0.162 0.000 1.201 119 L CA 0.168 55.112 54.840 0.173 0.000 1.015 119 L CB 0.050 42.191 42.059 0.136 0.000 1.371 119 L HN 0.440 nan 8.230 nan 0.000 0.574 120 S N -0.430 115.409 115.700 0.232 0.000 2.548 120 S HA 0.427 4.897 4.470 -0.000 0.000 0.286 120 S C -0.495 174.305 174.600 0.333 0.000 1.098 120 S CA -0.753 57.594 58.200 0.244 0.000 0.930 120 S CB 2.438 65.755 63.200 0.195 0.000 1.070 120 S HN 0.013 nan 8.310 nan 0.000 0.480 121 E N 3.163 123.503 120.200 0.232 0.000 2.338 121 E HA 0.154 4.504 4.350 -0.000 0.000 0.272 121 E C -1.552 175.081 176.600 0.056 0.000 1.029 121 E CA -2.004 54.471 56.400 0.125 0.000 0.872 121 E CB 0.588 30.323 29.700 0.058 0.000 1.015 121 E HN 0.294 nan 8.360 nan 0.000 0.417 122 P HA -0.154 nan 4.420 nan 0.000 0.218 122 P C 0.365 177.368 177.300 -0.494 0.000 1.149 122 P CA 1.224 64.027 63.100 -0.494 0.000 0.817 122 P CB 0.434 31.927 31.700 -0.346 0.000 0.785 123 E N 0.235 120.292 120.200 -0.239 0.000 2.268 123 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 123 E C 1.411 177.940 176.600 -0.119 0.000 0.995 123 E CA 0.892 57.195 56.400 -0.162 0.000 0.836 123 E CB -1.070 28.577 29.700 -0.090 0.000 0.763 123 E HN 0.500 nan 8.360 nan 0.000 0.491 124 N N -0.253 118.404 118.700 -0.071 0.000 2.398 124 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 124 N C -0.809 174.789 175.510 0.147 0.000 1.122 124 N CA -0.077 53.001 53.050 0.046 0.000 0.866 124 N CB 0.204 38.752 38.487 0.102 0.000 0.970 124 N HN 0.252 nan 8.380 nan 0.000 0.462 125 Y N -2.993 117.309 120.300 0.003 0.000 2.479 125 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 125 Y C -0.745 175.155 175.900 -0.001 0.000 1.055 125 Y CA -1.453 56.651 58.100 0.006 0.000 1.023 125 Y CB 0.188 38.661 38.460 0.021 0.000 1.287 125 Y HN -0.247 nan 8.280 nan 0.000 0.447 126 Q N 2.453 122.312 119.800 0.099 0.000 2.296 126 Q HA 0.722 5.062 4.340 -0.000 0.000 0.257 126 Q C 0.668 176.730 176.000 0.102 0.000 0.942 126 Q CA -0.180 55.643 55.803 0.033 0.000 0.939 126 Q CB 0.613 29.364 28.738 0.022 0.000 1.198 126 Q HN 2.321 nan 8.270 nan 0.000 0.429 127 G N 0.787 109.627 108.800 0.066 0.000 2.484 127 G HA2 0.311 4.271 3.960 -0.000 0.000 0.225 127 G HA3 0.311 4.271 3.960 -0.000 0.000 0.225 127 G C 1.177 176.195 174.900 0.197 0.000 1.250 127 G CA 1.048 46.201 45.100 0.087 0.000 0.926 127 G HN 2.441 nan 8.290 nan 0.000 0.581 128 G N -0.434 108.451 108.800 0.142 0.000 2.225 128 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.267 128 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.267 128 G C 0.178 175.170 174.900 0.153 0.000 1.024 128 G CA 1.730 46.902 45.100 0.119 0.000 0.784 128 G HN 1.226 nan 8.290 nan 0.000 0.507 129 E N -0.937 119.301 120.200 0.064 0.000 2.313 129 E HA 0.468 4.817 4.350 -0.000 0.000 0.276 129 E C 0.239 176.828 176.600 -0.018 0.000 1.031 129 E CA -0.847 55.580 56.400 0.044 0.000 0.857 129 E CB 1.342 31.041 29.700 -0.002 0.000 1.040 129 E HN 0.206 nan 8.360 nan 0.000 0.408 130 L N 4.538 125.770 121.223 0.014 0.000 2.282 130 L HA 0.182 4.522 4.340 -0.000 0.000 0.287 130 L C -1.199 175.619 176.870 -0.088 0.000 1.075 130 L CA -0.352 54.450 54.840 -0.063 0.000 0.839 130 L CB 0.631 42.663 42.059 -0.046 0.000 1.219 130 L HN 0.263 nan 8.230 nan 0.000 0.434 131 V N 7.047 126.903 119.914 -0.096 0.000 2.383 131 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 131 V C 0.405 176.505 176.094 0.010 0.000 1.036 131 V CA -0.331 61.946 62.300 -0.038 0.000 0.889 131 V CB 1.011 32.826 31.823 -0.013 0.000 0.985 131 V HN 0.576 nan 8.190 nan 0.000 0.459 132 I N 4.653 125.221 120.570 -0.003 0.000 2.441 132 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 132 I C -0.244 175.914 176.117 0.068 0.000 0.994 132 I CA -0.394 60.914 61.300 0.014 0.000 1.144 132 I CB 1.904 39.822 38.000 -0.137 0.000 1.314 132 I HN 0.610 nan 8.210 nan 0.000 0.445 133 Q N 5.574 125.433 119.800 0.099 0.000 2.274 133 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 133 Q C -1.929 174.094 176.000 0.038 0.000 1.015 133 Q CA -0.704 55.132 55.803 0.054 0.000 0.775 133 Q CB 2.061 30.813 28.738 0.023 0.000 1.256 133 Q HN 0.746 nan 8.270 nan 0.000 0.442 134 D N 1.146 121.561 120.400 0.025 0.000 2.758 134 D HA 0.292 4.932 4.640 -0.000 0.000 0.279 134 D C 0.316 176.621 176.300 0.009 0.000 1.111 134 D CA -0.460 53.554 54.000 0.023 0.000 1.109 134 D CB 0.443 41.264 40.800 0.035 0.000 1.428 134 D HN 0.337 nan 8.370 nan 0.000 0.586 135 T N -1.671 112.888 114.554 0.008 0.000 2.951 135 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 135 T C 1.904 176.608 174.700 0.006 0.000 1.073 135 T CA 1.982 64.084 62.100 0.003 0.000 1.134 135 T CB -0.835 68.033 68.868 0.001 0.000 0.884 135 T HN 0.512 nan 8.240 nan 0.000 0.479 136 Y N 0.939 121.247 120.300 0.013 0.000 2.293 136 Y HA 0.372 4.922 4.550 -0.000 0.000 0.291 136 Y C 1.739 177.648 175.900 0.016 0.000 1.137 136 Y CA 0.733 58.842 58.100 0.016 0.000 1.202 136 Y CB -0.582 37.892 38.460 0.024 0.000 0.990 136 Y HN 0.521 nan 8.280 nan 0.000 0.537 137 G N -1.950 106.858 108.800 0.015 0.000 2.513 137 G HA2 0.411 4.371 3.960 -0.000 0.000 0.182 137 G HA3 0.411 4.371 3.960 -0.000 0.000 0.182 137 G C -1.348 173.560 174.900 0.014 0.000 1.190 137 G CA -0.111 44.997 45.100 0.012 0.000 0.987 137 G HN 0.839 nan 8.290 nan 0.000 0.479 138 Q N -0.311 119.498 119.800 0.015 0.000 2.340 138 Q HA 0.670 5.010 4.340 -0.000 0.000 0.276 138 Q C -1.714 174.294 176.000 0.015 0.000 1.048 138 Q CA -0.538 55.277 55.803 0.021 0.000 0.832 138 Q CB 2.044 30.796 28.738 0.024 0.000 1.373 138 Q HN 0.587 nan 8.270 nan 0.000 0.409 139 Q N 1.041 120.848 119.800 0.010 0.000 2.377 139 Q HA 0.513 4.853 4.340 -0.000 0.000 0.279 139 Q C -1.500 174.490 176.000 -0.015 0.000 1.049 139 Q CA -0.849 54.950 55.803 -0.006 0.000 0.825 139 Q CB 2.801 31.532 28.738 -0.012 0.000 1.401 139 Q HN 0.573 nan 8.270 nan 0.000 0.404 140 S N 1.846 117.532 115.700 -0.023 0.000 2.462 140 S HA 0.571 5.041 4.470 -0.000 0.000 0.294 140 S C -0.629 173.946 174.600 -0.042 0.000 1.144 140 S CA -0.494 57.688 58.200 -0.030 0.000 1.088 140 S CB 0.509 63.692 63.200 -0.029 0.000 1.009 140 S HN 0.311 nan 8.310 nan 0.000 0.484 141 I N 3.436 123.988 120.570 -0.030 0.000 2.466 141 I HA 0.457 4.626 4.170 -0.000 0.000 0.289 141 I C -0.147 175.977 176.117 0.011 0.000 1.026 141 I CA -0.436 60.853 61.300 -0.019 0.000 1.078 141 I CB 1.674 39.688 38.000 0.023 0.000 1.249 141 I HN 0.645 nan 8.210 nan 0.000 0.429 142 K N 7.439 127.731 120.400 -0.180 0.000 3.088 142 K HA 0.451 4.771 4.320 -0.000 0.000 0.193 142 K C -1.397 174.835 176.600 -0.613 0.000 1.176 142 K CA -0.322 55.782 56.287 -0.305 0.000 0.907 142 K CB 0.745 33.167 32.500 -0.129 0.000 1.139 142 K HN 0.507 nan 8.250 nan 0.000 0.597 143 L N 0.983 121.463 121.223 -1.237 0.000 2.468 143 L HA 0.356 4.696 4.340 -0.000 0.000 0.254 143 L C 0.682 177.201 176.870 -0.584 0.000 1.171 143 L CA -0.746 53.605 54.840 -0.815 0.000 0.809 143 L CB 1.208 42.894 42.059 -0.621 0.000 1.155 143 L HN 0.360 nan 8.230 nan 0.000 0.473 144 S N 0.506 116.063 115.700 -0.238 0.000 2.573 144 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 144 S C 0.287 174.919 174.600 0.053 0.000 1.346 144 S CA -0.722 57.436 58.200 -0.069 0.000 1.034 144 S CB 0.974 64.164 63.200 -0.017 0.000 0.879 144 S HN 0.660 nan 8.310 nan 0.000 0.528 145 A N 1.583 124.472 122.820 0.115 0.000 2.548 145 A HA 0.473 4.793 4.320 -0.000 0.000 0.247 145 A C 1.521 179.214 177.584 0.182 0.000 1.067 145 A CA 0.313 52.462 52.037 0.186 0.000 0.757 145 A CB -1.129 17.963 19.000 0.153 0.000 0.996 145 A HN 1.744 nan 8.150 nan 0.000 0.504 146 G N 1.893 110.833 108.800 0.233 0.000 2.213 146 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.236 146 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.236 146 G C 0.493 175.541 174.900 0.246 0.000 0.991 146 G CA 0.282 45.537 45.100 0.259 0.000 0.629 146 G HN 1.183 nan 8.290 nan 0.000 0.517 147 S N -0.169 115.670 115.700 0.233 0.000 2.646 147 S HA 0.756 5.226 4.470 -0.000 0.000 0.276 147 S C -0.273 174.517 174.600 0.316 0.000 1.222 147 S CA -0.235 58.092 58.200 0.211 0.000 1.014 147 S CB 2.128 65.409 63.200 0.134 0.000 0.991 147 S HN 0.905 nan 8.310 nan 0.000 0.533 148 L N 2.410 123.778 121.223 0.241 0.000 2.386 148 L HA 0.741 5.081 4.340 -0.000 0.000 0.271 148 L C -0.868 176.163 176.870 0.269 0.000 0.993 148 L CA -0.588 54.398 54.840 0.242 0.000 0.819 148 L CB 1.753 43.877 42.059 0.107 0.000 1.294 148 L HN 0.471 nan 8.230 nan 0.000 0.414 149 V N 5.976 126.094 119.914 0.340 0.000 2.483 149 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 149 V C -1.031 175.269 176.094 0.343 0.000 1.035 149 V CA -0.566 61.933 62.300 0.331 0.000 0.896 149 V CB 1.740 33.779 31.823 0.360 0.000 0.986 149 V HN 0.723 nan 8.190 nan 0.000 0.447 150 L N 8.910 130.308 121.223 0.290 0.000 2.325 150 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 150 L C -1.159 175.848 176.870 0.227 0.000 1.004 150 L CA -0.171 54.783 54.840 0.191 0.000 0.823 150 L CB 1.454 43.589 42.059 0.128 0.000 1.236 150 L HN 0.740 nan 8.230 nan 0.000 0.415 151 Y N 3.057 123.362 120.300 0.010 0.000 2.588 151 Y HA 0.874 5.424 4.550 -0.000 0.000 0.343 151 Y C -2.957 172.936 175.900 -0.012 0.000 1.065 151 Y CA -3.470 54.625 58.100 -0.008 0.000 1.038 151 Y CB 0.480 38.929 38.460 -0.018 0.000 1.297 151 Y HN 0.408 nan 8.280 nan 0.000 0.467 152 P HA 0.186 nan 4.420 nan 0.000 0.271 152 P C 0.212 177.526 177.300 0.024 0.000 1.216 152 P CA 0.005 63.113 63.100 0.013 0.000 0.776 152 P CB 1.273 32.995 31.700 0.037 0.000 0.881 153 S N 0.729 116.439 115.700 0.018 0.000 2.515 153 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 153 S C 1.675 176.355 174.600 0.133 0.000 0.987 153 S CA 1.207 59.471 58.200 0.107 0.000 0.936 153 S CB -0.690 62.612 63.200 0.170 0.000 0.766 153 S HN 0.631 nan 8.310 nan 0.000 0.528 154 S N 1.312 117.065 115.700 0.087 0.000 2.481 154 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 154 S C 0.852 175.518 174.600 0.111 0.000 0.996 154 S CA -0.127 58.122 58.200 0.083 0.000 0.942 154 S CB -0.338 62.888 63.200 0.044 0.000 0.768 154 S HN 0.272 nan 8.310 nan 0.000 0.520 155 S N 2.257 118.037 115.700 0.134 0.000 2.563 155 S HA 0.290 4.760 4.470 -0.000 0.000 0.284 155 S C -0.259 174.503 174.600 0.270 0.000 1.331 155 S CA -0.566 57.729 58.200 0.159 0.000 1.047 155 S CB 0.430 63.718 63.200 0.146 0.000 0.859 155 S HN 0.447 nan 8.310 nan 0.000 0.514 156 L N 5.488 126.818 121.223 0.179 0.000 2.290 156 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 156 L C 0.019 177.053 176.870 0.273 0.000 1.078 156 L CA 0.499 55.420 54.840 0.136 0.000 0.815 156 L CB -0.097 41.961 42.059 -0.001 0.000 1.162 156 L HN 0.824 nan 8.230 nan 0.000 0.435 157 H N 3.228 122.320 119.070 0.038 0.000 2.990 157 H HA 0.644 5.200 4.556 -0.000 0.000 0.336 157 H C -1.772 173.410 175.328 -0.243 0.000 1.306 157 H CA -0.907 55.123 56.048 -0.029 0.000 1.118 157 H CB 1.478 31.150 29.762 -0.150 0.000 1.856 157 H HN 0.683 nan 8.280 nan 0.000 0.538 158 Q N 0.159 119.778 119.800 -0.302 0.000 2.590 158 Q HA 0.631 4.971 4.340 -0.000 0.000 0.295 158 Q C -1.955 173.898 176.000 -0.246 0.000 0.973 158 Q CA -1.206 54.378 55.803 -0.365 0.000 0.768 158 Q CB 2.528 30.823 28.738 -0.739 0.000 1.479 158 Q HN 0.332 nan 8.270 nan 0.000 0.419 159 V N 2.166 121.954 119.914 -0.210 0.000 2.334 159 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 159 V C 0.131 176.087 176.094 -0.229 0.000 1.016 159 V CA -0.204 61.926 62.300 -0.283 0.000 0.832 159 V CB 1.148 32.632 31.823 -0.564 0.000 0.999 159 V HN 0.936 nan 8.190 nan 0.000 0.439 160 T N 4.585 119.033 114.554 -0.176 0.000 2.856 160 T HA 0.330 4.680 4.350 -0.000 0.000 0.306 160 T C -2.491 172.163 174.700 -0.077 0.000 1.062 160 T CA -1.411 60.623 62.100 -0.109 0.000 1.083 160 T CB 0.813 69.639 68.868 -0.069 0.000 0.984 160 T HN 0.403 nan 8.240 nan 0.000 0.542 161 P HA 0.196 nan 4.420 nan 0.000 0.266 161 P C -0.683 176.637 177.300 0.033 0.000 1.195 161 P CA -0.402 62.707 63.100 0.015 0.000 0.768 161 P CB 0.313 32.028 31.700 0.024 0.000 0.838 162 V N 5.132 125.083 119.914 0.062 0.000 2.368 162 V HA 0.089 4.209 4.120 -0.000 0.000 0.266 162 V C 1.466 177.602 176.094 0.071 0.000 1.045 162 V CA 0.211 62.565 62.300 0.090 0.000 0.899 162 V CB 0.354 32.231 31.823 0.090 0.000 1.006 162 V HN 0.498 nan 8.190 nan 0.000 0.470 163 L N 3.406 124.669 121.223 0.066 0.000 2.416 163 L HA 0.246 4.586 4.340 -0.000 0.000 0.216 163 L C 0.985 177.881 176.870 0.043 0.000 1.098 163 L CA 0.690 55.557 54.840 0.044 0.000 0.840 163 L CB 0.296 42.375 42.059 0.034 0.000 0.981 163 L HN 0.671 nan 8.230 nan 0.000 0.462 164 S N -0.669 115.068 115.700 0.061 0.000 2.546 164 S HA 0.650 5.120 4.470 -0.000 0.000 0.272 164 S C -0.088 174.564 174.600 0.088 0.000 1.140 164 S CA 0.006 58.239 58.200 0.056 0.000 0.920 164 S CB 1.475 64.700 63.200 0.042 0.000 1.083 164 S HN 0.458 nan 8.310 nan 0.000 0.476 165 G N 3.209 112.046 108.800 0.062 0.000 2.562 165 G HA2 0.044 4.004 3.960 -0.000 0.000 0.250 165 G HA3 0.044 4.004 3.960 -0.000 0.000 0.250 165 G C -0.677 174.249 174.900 0.043 0.000 1.269 165 G CA 0.818 45.960 45.100 0.069 0.000 0.919 165 G HN 1.777 nan 8.290 nan 0.000 0.574 166 E N -1.055 119.166 120.200 0.034 0.000 2.366 166 E HA 0.714 5.064 4.350 -0.000 0.000 0.278 166 E C -0.512 175.944 176.600 -0.240 0.000 0.923 166 E CA -0.902 55.446 56.400 -0.088 0.000 0.761 166 E CB 1.394 31.016 29.700 -0.131 0.000 1.231 166 E HN 0.840 nan 8.360 nan 0.000 0.443 167 R N 1.723 121.985 120.500 -0.397 0.000 2.409 167 R HA 0.536 4.876 4.340 -0.000 0.000 0.313 167 R C -1.132 175.031 176.300 -0.228 0.000 0.953 167 R CA -0.387 55.342 56.100 -0.619 0.000 0.849 167 R CB 1.443 31.178 30.300 -0.942 0.000 1.171 167 R HN 0.729 nan 8.270 nan 0.000 0.458 168 T N 2.501 116.973 114.554 -0.136 0.000 2.823 168 T HA 0.784 5.133 4.350 -0.000 0.000 0.279 168 T C -0.962 173.778 174.700 0.067 0.000 0.998 168 T CA -0.455 61.625 62.100 -0.033 0.000 0.994 168 T CB 1.679 70.519 68.868 -0.046 0.000 0.960 168 T HN 0.727 nan 8.240 nan 0.000 0.448 169 A N 1.679 124.575 122.820 0.127 0.000 2.610 169 A HA 0.872 5.192 4.320 -0.000 0.000 0.291 169 A C -1.314 176.324 177.584 0.092 0.000 1.086 169 A CA -0.926 51.148 52.037 0.061 0.000 0.677 169 A CB 1.074 20.006 19.000 -0.114 0.000 1.278 169 A HN 1.047 nan 8.150 nan 0.000 0.414 170 A N 0.513 123.304 122.820 -0.048 0.000 2.276 170 A HA 0.755 5.075 4.320 -0.000 0.000 0.316 170 A C -0.732 176.733 177.584 -0.199 0.000 1.229 170 A CA -0.307 51.548 52.037 -0.303 0.000 0.851 170 A CB 0.180 18.919 19.000 -0.436 0.000 1.165 170 A HN 1.673 nan 8.150 nan 0.000 0.513 174 L N -0.041 121.264 121.223 0.137 0.000 2.506 174 L HA 0.626 4.966 4.340 -0.000 0.000 0.257 174 L C -0.919 175.907 176.870 -0.072 0.000 0.964 174 L CA -0.849 53.952 54.840 -0.065 0.000 0.836 174 L CB 1.887 43.706 42.059 -0.400 0.000 1.384 174 L HN 0.374 nan 8.230 nan 0.000 0.410 175 Q N 1.494 121.239 119.800 -0.092 0.000 2.257 175 Q HA 0.633 4.973 4.340 -0.000 0.000 0.255 175 Q C -0.424 175.505 176.000 -0.118 0.000 0.920 175 Q CA -0.321 55.435 55.803 -0.078 0.000 0.927 175 Q CB 1.623 30.335 28.738 -0.044 0.000 1.229 175 Q HN 0.940 nan 8.270 nan 0.000 0.433 179 R N 2.222 122.692 120.500 -0.051 0.000 2.070 179 R HA -0.092 4.248 4.340 -0.000 0.000 0.233 179 R C 0.718 176.966 176.300 -0.088 0.000 1.137 179 R CA 1.907 57.968 56.100 -0.066 0.000 0.945 179 R CB 0.202 30.466 30.300 -0.061 0.000 0.845 179 R HN 0.822 nan 8.270 nan 0.000 0.430 180 D N 0.235 120.559 120.400 -0.126 0.000 2.383 180 D HA -0.054 4.585 4.640 -0.000 0.000 0.252 180 D C 0.792 177.010 176.300 -0.137 0.000 1.166 180 D CA 0.170 54.078 54.000 -0.154 0.000 0.879 180 D CB 1.241 41.894 40.800 -0.246 0.000 1.164 180 D HN 0.194 nan 8.370 nan 0.000 0.462 181 E N 2.515 122.653 120.200 -0.103 0.000 2.077 181 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 181 E C 1.900 178.452 176.600 -0.080 0.000 0.989 181 E CA 1.294 57.647 56.400 -0.079 0.000 0.800 181 E CB -0.130 29.536 29.700 -0.056 0.000 0.746 181 E HN 0.727 nan 8.360 nan 0.000 0.452 182 G N 0.457 109.193 108.800 -0.106 0.000 2.446 182 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 182 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 182 G C 1.465 176.279 174.900 -0.143 0.000 1.168 182 G CA 0.936 45.971 45.100 -0.109 0.000 0.771 182 G HN 0.306 nan 8.290 nan 0.000 0.551 183 Q N -0.522 119.110 119.800 -0.280 0.000 2.124 183 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 183 Q C 2.647 178.630 176.000 -0.028 0.000 0.977 183 Q CA 1.040 56.604 55.803 -0.398 0.000 0.850 183 Q CB -0.122 28.124 28.738 -0.821 0.000 0.901 183 Q HN 0.429 nan 8.270 nan 0.000 0.429 184 R N 0.204 120.686 120.500 -0.028 0.000 2.092 184 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 184 R C 2.481 178.842 176.300 0.102 0.000 1.119 184 R CA 0.980 57.106 56.100 0.044 0.000 0.970 184 R CB 0.158 30.447 30.300 -0.018 0.000 0.864 184 R HN -0.074 nan 8.270 nan 0.000 0.440 185 R N 0.248 120.789 120.500 0.068 0.000 2.092 185 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 185 R C 2.228 178.635 176.300 0.178 0.000 1.119 185 R CA 1.236 57.411 56.100 0.125 0.000 0.970 185 R CB -1.171 29.166 30.300 0.062 0.000 0.864 185 R HN 0.409 nan 8.270 nan 0.000 0.440 186 L N 0.268 121.577 121.223 0.143 0.000 2.017 186 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 186 L C 2.234 179.233 176.870 0.215 0.000 1.073 186 L CA 1.680 56.623 54.840 0.171 0.000 0.745 186 L CB -0.296 41.886 42.059 0.205 0.000 0.894 186 L HN 0.224 nan 8.230 nan 0.000 0.432 187 L N -1.163 120.218 121.223 0.263 0.000 2.012 187 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 187 L C 2.501 179.593 176.870 0.371 0.000 1.073 187 L CA 1.591 56.592 54.840 0.269 0.000 0.748 187 L CB -0.715 41.449 42.059 0.175 0.000 0.891 187 L HN 0.301 nan 8.230 nan 0.000 0.431 188 F N 0.900 120.945 119.950 0.159 0.000 2.126 188 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 188 F C 2.678 178.503 175.800 0.041 0.000 1.096 188 F CA 2.009 60.067 58.000 0.096 0.000 1.255 188 F CB -0.241 38.782 39.000 0.038 0.000 0.997 188 F HN 0.043 nan 8.300 nan 0.000 0.479 189 Q N 0.303 120.092 119.800 -0.018 0.000 2.119 189 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 189 Q C 2.015 177.941 176.000 -0.122 0.000 0.972 189 Q CA 1.659 57.366 55.803 -0.160 0.000 0.847 189 Q CB -0.698 28.011 28.738 -0.048 0.000 0.903 189 Q HN 0.509 nan 8.270 nan 0.000 0.433 190 L N 0.448 121.676 121.223 0.009 0.000 2.027 190 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 190 L C 1.756 178.610 176.870 -0.027 0.000 1.074 190 L CA 2.427 57.294 54.840 0.045 0.000 0.745 190 L CB -1.015 41.147 42.059 0.171 0.000 0.898 190 L HN 0.299 nan 8.230 nan 0.000 0.433 191 D N -1.390 118.982 120.400 -0.047 0.000 2.104 191 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 191 D C 2.020 178.155 176.300 -0.276 0.000 0.994 191 D CA 1.231 55.066 54.000 -0.275 0.000 0.830 191 D CB 0.049 40.662 40.800 -0.312 0.000 0.959 191 D HN 0.366 nan 8.370 nan 0.000 0.452 192 Q N -0.055 119.526 119.800 -0.365 0.000 2.167 192 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 192 Q C 2.406 178.272 176.000 -0.224 0.000 0.970 192 Q CA 0.835 56.423 55.803 -0.359 0.000 0.855 192 Q CB -0.275 28.107 28.738 -0.593 0.000 0.911 192 Q HN 0.272 nan 8.270 nan 0.000 0.438 193 S N 0.942 116.530 115.700 -0.187 0.000 2.368 193 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 193 S C 2.083 176.618 174.600 -0.108 0.000 1.029 193 S CA 0.706 58.832 58.200 -0.122 0.000 0.988 193 S CB -0.178 62.969 63.200 -0.089 0.000 0.838 193 S HN 0.291 nan 8.310 nan 0.000 0.462 194 I N 1.746 122.244 120.570 -0.120 0.000 2.163 194 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 194 I C 2.632 178.674 176.117 -0.126 0.000 1.085 194 I CA 1.041 62.269 61.300 -0.121 0.000 1.347 194 I CB -0.373 37.542 38.000 -0.143 0.000 1.044 194 I HN 0.229 nan 8.210 nan 0.000 0.408 195 Q N 0.420 120.136 119.800 -0.140 0.000 2.084 195 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 195 Q C 2.447 178.392 176.000 -0.092 0.000 0.978 195 Q CA 1.767 57.501 55.803 -0.116 0.000 0.844 195 Q CB -0.730 27.941 28.738 -0.113 0.000 0.898 195 Q HN 0.438 nan 8.270 nan 0.000 0.426 196 S N 1.043 116.689 115.700 -0.089 0.000 2.368 196 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 196 S C 2.119 176.681 174.600 -0.063 0.000 1.030 196 S CA 0.817 58.978 58.200 -0.066 0.000 0.999 196 S CB -0.267 62.896 63.200 -0.061 0.000 0.844 196 S HN 0.261 nan 8.310 nan 0.000 0.459 197 L N 1.126 122.306 121.223 -0.071 0.000 2.083 197 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 197 L C 2.668 179.493 176.870 -0.075 0.000 1.083 197 L CA 1.162 55.962 54.840 -0.067 0.000 0.752 197 L CB -1.173 40.846 42.059 -0.067 0.000 0.899 197 L HN 0.316 nan 8.230 nan 0.000 0.433 198 T N -0.040 114.460 114.554 -0.090 0.000 2.708 198 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 198 T C 2.026 176.681 174.700 -0.075 0.000 1.037 198 T CA 1.402 63.444 62.100 -0.097 0.000 1.146 198 T CB -0.299 68.503 68.868 -0.110 0.000 0.865 198 T HN 0.453 nan 8.240 nan 0.000 0.435 199 A N 1.350 124.132 122.820 -0.064 0.000 1.933 199 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 199 A C 2.118 179.676 177.584 -0.042 0.000 1.175 199 A CA 1.330 53.338 52.037 -0.050 0.000 0.628 199 A CB -0.589 18.385 19.000 -0.043 0.000 0.814 199 A HN 0.569 nan 8.150 nan 0.000 0.444 200 Q N -0.930 118.844 119.800 -0.044 0.000 2.444 200 Q HA 0.086 4.426 4.340 -0.000 0.000 0.206 200 Q C -0.286 175.691 176.000 -0.038 0.000 0.948 200 Q CA 0.547 56.328 55.803 -0.036 0.000 0.946 200 Q CB 0.004 28.722 28.738 -0.034 0.000 1.027 200 Q HN 0.559 nan 8.270 nan 0.000 0.513 201 T N -0.038 114.487 114.554 -0.047 0.000 4.131 201 T HA -0.209 4.141 4.350 -0.000 0.000 0.347 201 T C 0.034 174.705 174.700 -0.048 0.000 0.755 201 T CA 0.226 62.297 62.100 -0.049 0.000 1.936 201 T CB -1.676 67.169 68.868 -0.037 0.000 1.861 201 T HN 0.542 nan 8.240 nan 0.000 0.863 202 A N 0.355 123.141 122.820 -0.056 0.000 2.386 202 A HA 0.738 5.058 4.320 -0.000 0.000 0.246 202 A C 1.096 178.645 177.584 -0.058 0.000 1.089 202 A CA 0.018 52.024 52.037 -0.052 0.000 0.790 202 A CB 0.179 19.146 19.000 -0.055 0.000 1.042 202 A HN 1.637 nan 8.150 nan 0.000 0.497 203 A N 0.129 122.923 122.820 -0.043 0.000 2.566 203 A HA 0.138 4.458 4.320 -0.000 0.000 0.245 203 A C 1.107 178.656 177.584 -0.059 0.000 1.056 203 A CA 0.737 52.752 52.037 -0.037 0.000 0.757 203 A CB -0.310 18.680 19.000 -0.017 0.000 0.979 203 A HN 1.035 nan 8.150 nan 0.000 0.508 204 E N 1.315 121.474 120.200 -0.068 0.000 2.130 204 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 204 E C 1.768 178.331 176.600 -0.061 0.000 0.998 204 E CA 1.793 58.111 56.400 -0.136 0.000 0.806 204 E CB 0.020 29.669 29.700 -0.084 0.000 0.738 204 E HN 0.834 nan 8.360 nan 0.000 0.459 205 Q N 0.548 120.384 119.800 0.060 0.000 2.124 205 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 205 Q C 1.694 177.750 176.000 0.092 0.000 0.977 205 Q CA 1.688 57.572 55.803 0.135 0.000 0.850 205 Q CB 0.044 28.836 28.738 0.089 0.000 0.901 205 Q HN 0.261 nan 8.270 nan 0.000 0.429 206 E N -0.204 120.010 120.200 0.024 0.000 2.158 206 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 206 E C 2.103 178.696 176.600 -0.012 0.000 0.982 206 E CA 0.622 57.027 56.400 0.009 0.000 0.823 206 E CB -0.257 29.438 29.700 -0.008 0.000 0.766 206 E HN 0.412 nan 8.360 nan 0.000 0.468 207 L N -0.140 121.036 121.223 -0.079 0.000 2.046 207 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 207 L C 2.410 179.223 176.870 -0.095 0.000 1.077 207 L CA 1.037 55.790 54.840 -0.145 0.000 0.747 207 L CB -0.470 41.427 42.059 -0.270 0.000 0.896 207 L HN 0.013 nan 8.230 nan 0.000 0.432 208 F N 0.568 120.507 119.950 -0.018 0.000 2.146 208 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 208 F C 2.483 178.275 175.800 -0.013 0.000 1.096 208 F CA 1.067 59.057 58.000 -0.017 0.000 1.275 208 F CB -0.838 38.150 39.000 -0.019 0.000 1.008 208 F HN 0.130 nan 8.300 nan 0.000 0.480 209 N N 0.485 119.289 118.700 0.175 0.000 2.069 209 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 209 N C 2.065 177.618 175.510 0.072 0.000 1.031 209 N CA 1.272 54.377 53.050 0.093 0.000 0.852 209 N CB -0.796 37.726 38.487 0.059 0.000 1.018 209 N HN 0.255 nan 8.380 nan 0.000 0.423 210 L N 0.510 121.767 121.223 0.057 0.000 2.056 210 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 210 L C 2.196 179.118 176.870 0.085 0.000 1.078 210 L CA 0.823 55.692 54.840 0.049 0.000 0.749 210 L CB -0.396 41.673 42.059 0.016 0.000 0.901 210 L HN 0.081 nan 8.230 nan 0.000 0.433 211 S N 0.205 115.959 115.700 0.089 0.000 2.382 211 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 211 S C 2.077 176.789 174.600 0.187 0.000 1.027 211 S CA 1.184 59.461 58.200 0.129 0.000 0.991 211 S CB -0.680 62.592 63.200 0.119 0.000 0.823 211 S HN 0.611 nan 8.310 nan 0.000 0.469 212 G N 1.589 110.469 108.800 0.133 0.000 2.418 212 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 212 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 212 G C 1.451 176.401 174.900 0.083 0.000 1.158 212 G CA 1.046 46.193 45.100 0.078 0.000 0.771 212 G HN 0.429 nan 8.290 nan 0.000 0.545 213 V N -0.100 119.856 119.914 0.070 0.000 2.295 213 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 213 V C 2.261 178.368 176.094 0.021 0.000 1.049 213 V CA 1.937 64.252 62.300 0.026 0.000 1.024 213 V CB -0.777 31.057 31.823 0.019 0.000 0.648 213 V HN 0.490 nan 8.190 nan 0.000 0.447 214 Y N 0.835 121.125 120.300 -0.016 0.000 2.081 214 Y HA -0.384 4.166 4.550 -0.000 0.000 0.280 214 Y C 2.711 178.602 175.900 -0.015 0.000 1.163 214 Y CA 2.473 60.559 58.100 -0.022 0.000 1.135 214 Y CB -0.628 37.834 38.460 0.004 0.000 0.970 214 Y HN 0.461 nan 8.280 nan 0.000 0.498 215 H N -0.166 118.967 119.070 0.105 0.000 2.321 215 H HA -0.242 4.314 4.556 -0.000 0.000 0.295 215 H C 2.412 177.666 175.328 -0.123 0.000 1.102 215 H CA 2.132 58.191 56.048 0.019 0.000 1.266 215 H CB -0.438 29.358 29.762 0.057 0.000 1.363 215 H HN 0.394 nan 8.280 nan 0.000 0.492 216 N N 0.378 119.122 118.700 0.074 0.000 2.058 216 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 216 N C 2.080 177.416 175.510 -0.290 0.000 1.037 216 N CA 1.649 54.667 53.050 -0.052 0.000 0.848 216 N CB -0.152 38.297 38.487 -0.065 0.000 1.021 216 N HN 0.445 nan 8.380 nan 0.000 0.422 217 L N 0.552 121.505 121.223 -0.450 0.000 2.046 217 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 217 L C 2.532 178.966 176.870 -0.727 0.000 1.077 217 L CA 0.674 55.002 54.840 -0.853 0.000 0.747 217 L CB -0.474 41.020 42.059 -0.941 0.000 0.896 217 L HN 0.205 nan 8.230 nan 0.000 0.432 218 L N -0.083 120.818 121.223 -0.536 0.000 2.056 218 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 218 L C 2.705 179.427 176.870 -0.246 0.000 1.078 218 L CA 1.663 56.285 54.840 -0.362 0.000 0.749 218 L CB -0.533 41.279 42.059 -0.412 0.000 0.901 218 L HN 0.074 nan 8.230 nan 0.000 0.433 219 R N -0.860 119.472 120.500 -0.280 0.000 2.120 219 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 219 R C 2.323 178.541 176.300 -0.136 0.000 1.123 219 R CA 1.508 57.496 56.100 -0.186 0.000 0.975 219 R CB -0.230 29.981 30.300 -0.148 0.000 0.866 219 R HN 0.405 nan 8.270 nan 0.000 0.446 220 R N -0.994 119.367 120.500 -0.231 0.000 2.115 220 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 220 R C 1.320 177.662 176.300 0.070 0.000 1.100 220 R CA 1.008 57.004 56.100 -0.173 0.000 0.980 220 R CB 0.072 30.130 30.300 -0.404 0.000 0.875 220 R HN 0.284 nan 8.270 nan 0.000 0.445 221 W N 0.596 121.851 121.300 -0.074 0.000 3.058 221 W HA 0.232 4.891 4.660 -0.000 0.000 0.306 221 W C 0.532 177.011 176.519 -0.066 0.000 1.188 221 W CA -0.551 56.754 57.345 -0.068 0.000 1.651 221 W CB -0.462 28.951 29.460 -0.078 0.000 1.051 221 W HN -0.110 nan 8.180 nan 0.000 0.592 222 S N 1.327 117.102 115.700 0.125 0.000 2.572 222 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 222 S C -0.150 174.472 174.600 0.037 0.000 1.341 222 S CA -0.046 58.185 58.200 0.053 0.000 1.043 222 S CB 1.486 64.687 63.200 0.002 0.000 0.887 222 S HN 0.187 nan 8.310 nan 0.000 0.516 223 E N 1.615 121.826 120.200 0.019 0.000 2.283 223 E HA 0.430 4.780 4.350 -0.000 0.000 0.258 223 E C -0.837 175.764 176.600 0.002 0.000 0.893 223 E CA -0.379 56.027 56.400 0.010 0.000 0.798 223 E CB 1.372 31.075 29.700 0.004 0.000 1.242 223 E HN 0.556 nan 8.360 nan 0.000 0.414 224 L N 0.000 121.225 121.223 0.003 0.000 2.949 224 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 224 L CA 0.000 54.842 54.840 0.003 0.000 0.813 224 L CB 0.000 42.062 42.059 0.004 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502