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 2wv0_1_I DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQFGISRMT DATA SEQUENCE VRQALSNLVN EGLLYRLKGR GTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL GCGHPSSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FELAGELNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTA FEHAKSVYRG DRYTFVHYMD RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.423 176.300 0.204 0.000 1.140 1 M CA 0.000 55.432 55.300 0.220 0.000 0.988 1 M CB 0.000 32.840 32.600 0.401 0.000 1.302 2 N N 4.488 123.221 118.700 0.055 0.000 2.546 2 N HA 0.663 5.403 4.740 0.001 0.000 0.238 2 N C -1.305 174.149 175.510 -0.094 0.000 0.984 2 N CA -0.408 52.648 53.050 0.011 0.000 0.935 2 N CB 1.174 39.671 38.487 0.016 0.000 1.122 2 N HN 0.478 nan 8.380 nan 0.000 0.510 3 I N 1.711 122.182 120.570 -0.165 0.000 2.365 3 I HA 0.269 4.439 4.170 0.001 0.000 0.291 3 I C -0.277 175.777 176.117 -0.104 0.000 1.004 3 I CA -0.777 60.385 61.300 -0.229 0.000 1.311 3 I CB 1.429 39.153 38.000 -0.461 0.000 1.401 3 I HN 0.549 nan 8.210 nan 0.000 0.491 4 N N 7.120 125.766 118.700 -0.089 0.000 2.564 4 N HA 0.214 4.954 4.740 0.001 0.000 0.248 4 N C 0.393 175.874 175.510 -0.048 0.000 0.986 4 N CA -0.416 52.603 53.050 -0.051 0.000 0.921 4 N CB 1.504 39.966 38.487 -0.042 0.000 1.136 4 N HN 0.504 nan 8.380 nan 0.000 0.509 5 K N 0.596 120.976 120.400 -0.032 0.000 2.217 5 K HA -0.032 4.289 4.320 0.001 0.000 0.202 5 K C 1.079 177.668 176.600 -0.019 0.000 1.051 5 K CA 0.876 57.149 56.287 -0.023 0.000 0.952 5 K CB 0.312 32.808 32.500 -0.006 0.000 0.736 5 K HN 0.354 nan 8.250 nan 0.000 0.453 6 Q N 0.377 120.166 119.800 -0.018 0.000 2.403 6 Q HA 0.068 4.408 4.340 0.001 0.000 0.203 6 Q C 0.478 176.463 176.000 -0.025 0.000 0.932 6 Q CA 0.204 55.996 55.803 -0.017 0.000 0.945 6 Q CB 0.501 29.232 28.738 -0.012 0.000 1.045 6 Q HN 0.026 nan 8.270 nan 0.000 0.511 7 S N 2.386 118.066 115.700 -0.033 0.000 2.548 7 S HA 0.138 4.609 4.470 0.001 0.000 0.277 7 S C -1.289 173.281 174.600 -0.051 0.000 1.315 7 S CA -1.307 56.868 58.200 -0.043 0.000 1.050 7 S CB 0.835 64.004 63.200 -0.051 0.000 0.918 7 S HN 0.018 nan 8.310 nan 0.000 0.497 8 P HA -0.055 nan 4.420 nan 0.000 0.221 8 P C 0.124 177.364 177.300 -0.100 0.000 1.145 8 P CA 0.862 63.922 63.100 -0.067 0.000 0.795 8 P CB -0.186 31.474 31.700 -0.066 0.000 0.775 9 I N 1.946 122.441 120.570 -0.125 0.000 2.517 9 I HA 0.094 4.264 4.170 0.001 0.000 0.285 9 I C -1.980 174.047 176.117 -0.150 0.000 1.106 9 I CA -2.232 58.949 61.300 -0.198 0.000 1.402 9 I CB -0.014 37.869 38.000 -0.194 0.000 1.399 9 I HN -0.205 nan 8.210 nan 0.000 0.535 10 P HA -0.025 nan 4.420 nan 0.000 0.264 10 P C 1.021 178.265 177.300 -0.093 0.000 1.183 10 P CA -0.145 62.913 63.100 -0.069 0.000 0.763 10 P CB 0.416 32.121 31.700 0.010 0.000 0.807 11 I N 2.422 122.979 120.570 -0.021 0.000 2.145 11 I HA -0.293 3.878 4.170 0.001 0.000 0.244 11 I C 2.197 178.279 176.117 -0.058 0.000 1.075 11 I CA 2.258 63.530 61.300 -0.045 0.000 1.332 11 I CB -1.871 36.125 38.000 -0.007 0.000 1.033 11 I HN 0.529 nan 8.210 nan 0.000 0.410 12 Y N 0.433 120.734 120.300 0.002 0.000 2.224 12 Y HA -0.280 4.271 4.550 0.000 0.000 0.289 12 Y C 2.760 178.670 175.900 0.018 0.000 1.146 12 Y CA 1.342 59.440 58.100 -0.003 0.000 1.182 12 Y CB -1.517 36.951 38.460 0.014 0.000 0.983 12 Y HN 0.148 nan 8.280 nan 0.000 0.524 13 Y N 1.457 121.072 120.300 -1.142 0.000 2.220 13 Y HA -0.181 4.369 4.550 0.001 0.000 0.291 13 Y C 2.475 178.139 175.900 -0.393 0.000 1.129 13 Y CA 1.927 59.510 58.100 -0.862 0.000 1.161 13 Y CB -0.295 37.666 38.460 -0.832 0.000 0.997 13 Y HN 0.238 nan 8.280 nan 0.000 0.522 14 Q N 0.165 119.914 119.800 -0.085 0.000 2.077 14 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 14 Q C 2.268 178.153 176.000 -0.191 0.000 0.989 14 Q CA 2.343 58.083 55.803 -0.106 0.000 0.853 14 Q CB -0.306 28.355 28.738 -0.129 0.000 0.907 14 Q HN 0.575 nan 8.270 nan 0.000 0.418 15 I N 0.268 120.706 120.570 -0.221 0.000 2.179 15 I HA -0.314 3.856 4.170 0.001 0.000 0.242 15 I C 2.464 178.469 176.117 -0.185 0.000 1.088 15 I CA 1.181 62.343 61.300 -0.230 0.000 1.357 15 I CB -0.236 37.644 38.000 -0.200 0.000 1.051 15 I HN 0.269 nan 8.210 nan 0.000 0.409 16 M N -0.067 119.422 119.600 -0.185 0.000 2.082 16 M HA -0.237 4.244 4.480 0.001 0.000 0.258 16 M C 2.257 178.438 176.300 -0.199 0.000 1.069 16 M CA 1.748 56.939 55.300 -0.181 0.000 1.102 16 M CB -0.415 32.053 32.600 -0.220 0.000 1.336 16 M HN 0.165 nan 8.290 nan 0.000 0.404 17 E N 0.067 120.112 120.200 -0.259 0.000 2.152 17 E HA -0.146 4.205 4.350 0.001 0.000 0.192 17 E C 1.974 178.506 176.600 -0.114 0.000 0.983 17 E CA 1.031 57.309 56.400 -0.204 0.000 0.818 17 E CB -0.327 29.238 29.700 -0.225 0.000 0.758 17 E HN 0.641 nan 8.360 nan 0.000 0.467 18 Q N -0.019 119.717 119.800 -0.106 0.000 2.123 18 Q HA -0.090 4.250 4.340 0.001 0.000 0.199 18 Q C 2.147 178.126 176.000 -0.035 0.000 0.966 18 Q CA 0.586 56.353 55.803 -0.060 0.000 0.845 18 Q CB -0.022 28.679 28.738 -0.062 0.000 0.907 18 Q HN 0.128 nan 8.270 nan 0.000 0.439 19 L N 1.316 122.506 121.223 -0.055 0.000 2.017 19 L HA -0.196 4.144 4.340 0.001 0.000 0.208 19 L C 2.049 178.906 176.870 -0.022 0.000 1.073 19 L CA 1.812 56.633 54.840 -0.031 0.000 0.745 19 L CB -0.519 41.502 42.059 -0.062 0.000 0.894 19 L HN 0.078 nan 8.230 nan 0.000 0.432 20 K N -1.435 118.939 120.400 -0.044 0.000 2.103 20 K HA -0.152 4.169 4.320 0.001 0.000 0.207 20 K C 1.910 178.499 176.600 -0.017 0.000 1.048 20 K CA 1.771 58.038 56.287 -0.033 0.000 0.930 20 K CB -0.341 32.126 32.500 -0.055 0.000 0.716 20 K HN 0.347 nan 8.250 nan 0.000 0.444 21 T N 1.453 115.995 114.554 -0.019 0.000 2.777 21 T HA -0.143 4.207 4.350 0.001 0.000 0.266 21 T C 1.820 176.524 174.700 0.006 0.000 1.040 21 T CA 1.149 63.246 62.100 -0.005 0.000 1.141 21 T CB -0.084 68.781 68.868 -0.006 0.000 0.868 21 T HN 0.296 nan 8.240 nan 0.000 0.444 22 Q N 0.178 119.985 119.800 0.012 0.000 2.119 22 Q HA 0.019 4.359 4.340 0.001 0.000 0.201 22 Q C 2.374 178.387 176.000 0.022 0.000 0.972 22 Q CA 1.045 56.863 55.803 0.024 0.000 0.847 22 Q CB -0.346 28.416 28.738 0.040 0.000 0.903 22 Q HN 0.525 nan 8.270 nan 0.000 0.433 23 I N 0.905 121.486 120.570 0.019 0.000 2.179 23 I HA -0.296 3.874 4.170 0.001 0.000 0.242 23 I C 2.565 178.692 176.117 0.017 0.000 1.088 23 I CA 1.161 62.474 61.300 0.021 0.000 1.357 23 I CB -0.286 37.727 38.000 0.022 0.000 1.051 23 I HN 0.144 nan 8.210 nan 0.000 0.409 24 K N 0.899 121.306 120.400 0.011 0.000 2.074 24 K HA -0.215 4.105 4.320 0.001 0.000 0.209 24 K C 1.717 178.323 176.600 0.009 0.000 1.048 24 K CA 1.756 58.048 56.287 0.008 0.000 0.926 24 K CB -0.061 32.442 32.500 0.005 0.000 0.713 24 K HN 0.290 nan 8.250 nan 0.000 0.444 25 N N -0.553 118.154 118.700 0.011 0.000 2.494 25 N HA -0.024 4.716 4.740 0.001 0.000 0.182 25 N C 0.895 176.413 175.510 0.013 0.000 1.076 25 N CA 1.162 54.219 53.050 0.012 0.000 0.908 25 N CB 0.549 39.044 38.487 0.014 0.000 0.967 25 N HN 0.482 nan 8.380 nan 0.000 0.449 26 G N 0.945 109.754 108.800 0.016 0.000 2.136 26 G HA2 -0.300 3.660 3.960 0.001 0.000 0.242 26 G HA3 -0.300 3.660 3.960 0.001 0.000 0.242 26 G C 0.681 175.593 174.900 0.019 0.000 0.989 26 G CA 0.420 45.532 45.100 0.018 0.000 0.682 26 G HN 0.430 nan 8.290 nan 0.000 0.522 27 E N -1.244 118.969 120.200 0.021 0.000 2.347 27 E HA 0.160 4.510 4.350 0.001 0.000 0.196 27 E C 0.406 177.020 176.600 0.024 0.000 1.008 27 E CA 0.398 56.811 56.400 0.023 0.000 0.852 27 E CB 0.242 29.958 29.700 0.027 0.000 0.783 27 E HN 0.324 nan 8.360 nan 0.000 0.505 28 L N 1.452 122.692 121.223 0.027 0.000 2.353 28 L HA 0.217 4.557 4.340 0.001 0.000 0.270 28 L C -0.102 176.787 176.870 0.031 0.000 1.003 28 L CA -0.277 54.579 54.840 0.027 0.000 0.862 28 L CB 0.647 42.727 42.059 0.034 0.000 1.221 28 L HN -0.079 nan 8.230 nan 0.000 0.430 29 Q N 4.848 124.666 119.800 0.030 0.000 2.352 29 Q HA 0.517 4.857 4.340 0.001 0.000 0.260 29 Q C -2.440 173.599 176.000 0.064 0.000 0.976 29 Q CA -1.276 54.552 55.803 0.041 0.000 0.881 29 Q CB -0.713 28.048 28.738 0.037 0.000 1.235 29 Q HN 0.459 nan 8.270 nan 0.000 0.419 30 P HA 0.115 nan 4.420 nan 0.000 0.268 30 P C -0.569 176.821 177.300 0.149 0.000 1.205 30 P CA 0.232 63.397 63.100 0.108 0.000 0.771 30 P CB 0.593 32.344 31.700 0.085 0.000 0.858 31 D N -0.229 120.311 120.400 0.233 0.000 2.911 31 D HA -0.144 4.496 4.640 0.001 0.000 0.227 31 D C -0.299 176.212 176.300 0.352 0.000 1.164 31 D CA 1.211 55.398 54.000 0.312 0.000 0.782 31 D CB -0.684 40.242 40.800 0.211 0.000 1.094 31 D HN 0.301 nan 8.370 nan 0.000 0.425 32 M N -0.091 119.683 119.600 0.290 0.000 2.456 32 M HA 0.366 4.846 4.480 0.001 0.000 0.324 32 M C -2.315 173.961 176.300 -0.040 0.000 1.124 32 M CA -1.966 53.457 55.300 0.204 0.000 0.959 32 M CB 1.586 34.235 32.600 0.082 0.000 1.692 32 M HN -0.311 nan 8.290 nan 0.000 0.444 33 P HA 0.297 nan 4.420 nan 0.000 0.271 33 P C -0.762 176.261 177.300 -0.463 0.000 1.216 33 P CA -0.408 62.131 63.100 -0.934 0.000 0.776 33 P CB 0.637 31.866 31.700 -0.784 0.000 0.881 34 L N 5.544 126.507 121.223 -0.435 0.000 2.421 34 L HA 0.454 4.794 4.340 0.001 0.000 0.263 34 L C -1.774 174.953 176.870 -0.239 0.000 1.122 34 L CA -1.745 52.970 54.840 -0.208 0.000 0.804 34 L CB -0.714 41.311 42.059 -0.057 0.000 1.150 34 L HN 0.321 nan 8.230 nan 0.000 0.457 35 P HA 0.083 nan 4.420 nan 0.000 0.268 35 P C -0.726 176.367 177.300 -0.346 0.000 1.208 35 P CA -0.317 62.507 63.100 -0.460 0.000 0.777 35 P CB 0.357 31.499 31.700 -0.929 0.000 0.875 36 S N 0.534 116.080 115.700 -0.257 0.000 2.584 36 S HA -0.011 4.459 4.470 0.001 0.000 0.270 36 S C 1.377 175.956 174.600 -0.036 0.000 1.346 36 S CA -0.115 58.013 58.200 -0.120 0.000 1.018 36 S CB 0.400 63.542 63.200 -0.096 0.000 0.899 36 S HN 0.611 nan 8.310 nan 0.000 0.542 37 E N 1.812 122.045 120.200 0.054 0.000 2.065 37 E HA -0.301 4.050 4.350 0.001 0.000 0.201 37 E C 2.571 179.221 176.600 0.083 0.000 1.016 37 E CA 1.997 58.465 56.400 0.113 0.000 0.818 37 E CB -0.543 29.198 29.700 0.070 0.000 0.749 37 E HN 0.829 nan 8.360 nan 0.000 0.453 38 R N 0.997 121.509 120.500 0.021 0.000 2.096 38 R HA -0.179 4.161 4.340 0.001 0.000 0.235 38 R C 1.967 178.248 176.300 -0.032 0.000 1.127 38 R CA 1.904 58.005 56.100 0.001 0.000 0.968 38 R CB -1.250 29.041 30.300 -0.015 0.000 0.861 38 R HN 0.471 nan 8.270 nan 0.000 0.440 39 E N -0.773 119.370 120.200 -0.095 0.000 2.028 39 E HA -0.147 4.203 4.350 0.001 0.000 0.191 39 E C 1.994 178.471 176.600 -0.205 0.000 0.988 39 E CA 1.329 57.617 56.400 -0.188 0.000 0.799 39 E CB -0.242 29.280 29.700 -0.296 0.000 0.755 39 E HN 0.685 nan 8.360 nan 0.000 0.447 40 Y N 0.908 121.120 120.300 -0.147 0.000 2.165 40 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 40 Y C 2.422 178.241 175.900 -0.134 0.000 1.155 40 Y CA 1.044 59.012 58.100 -0.220 0.000 1.164 40 Y CB -0.879 37.568 38.460 -0.021 0.000 0.978 40 Y HN 0.058 nan 8.280 nan 0.000 0.513 41 A N 0.235 123.147 122.820 0.152 0.000 1.865 41 A HA -0.262 4.058 4.320 0.001 0.000 0.217 41 A C 2.259 179.889 177.584 0.076 0.000 1.191 41 A CA 2.714 54.833 52.037 0.135 0.000 0.623 41 A CB -1.258 17.799 19.000 0.095 0.000 0.826 41 A HN 0.481 nan 8.150 nan 0.000 0.444 42 E N -1.624 118.580 120.200 0.007 0.000 2.106 42 E HA -0.061 4.290 4.350 0.001 0.000 0.192 42 E C 2.268 178.841 176.600 -0.045 0.000 0.984 42 E CA 2.194 58.585 56.400 -0.015 0.000 0.806 42 E CB -1.405 28.273 29.700 -0.036 0.000 0.750 42 E HN 0.950 nan 8.360 nan 0.000 0.458 43 Q N -0.487 119.227 119.800 -0.143 0.000 2.020 43 Q HA 0.003 4.344 4.340 0.001 0.000 0.202 43 Q C 2.148 178.071 176.000 -0.128 0.000 0.982 43 Q CA 1.717 57.380 55.803 -0.232 0.000 0.838 43 Q CB -0.844 27.611 28.738 -0.471 0.000 0.899 43 Q HN 0.712 nan 8.270 nan 0.000 0.423 44 F N -0.056 119.935 119.950 0.069 0.000 2.456 44 F HA 0.387 4.914 4.527 0.001 0.000 0.298 44 F C 1.811 177.633 175.800 0.038 0.000 1.104 44 F CA 0.365 58.397 58.000 0.053 0.000 1.435 44 F CB -0.307 38.728 39.000 0.058 0.000 1.078 44 F HN 0.447 nan 8.300 nan 0.000 0.546 45 G N 1.749 110.662 108.800 0.189 0.000 2.326 45 G HA2 -0.243 3.717 3.960 0.001 0.000 0.286 45 G HA3 -0.243 3.717 3.960 0.001 0.000 0.286 45 G C -0.032 174.941 174.900 0.122 0.000 1.096 45 G CA 0.400 45.572 45.100 0.119 0.000 1.003 45 G HN 0.539 nan 8.290 nan 0.000 0.503 46 I N -3.534 117.121 120.570 0.141 0.000 3.264 46 I HA 0.863 5.034 4.170 0.001 0.000 0.315 46 I C 0.389 176.565 176.117 0.098 0.000 1.154 46 I CA -1.273 60.097 61.300 0.117 0.000 0.962 46 I CB 1.661 39.743 38.000 0.136 0.000 1.265 46 I HN 0.138 nan 8.210 nan 0.000 0.463 47 S N 0.681 116.428 115.700 0.078 0.000 2.549 47 S HA 0.302 4.772 4.470 0.001 0.000 0.283 47 S C 1.381 176.028 174.600 0.077 0.000 1.320 47 S CA 0.508 58.746 58.200 0.065 0.000 1.058 47 S CB 1.078 64.308 63.200 0.049 0.000 0.882 47 S HN 0.844 nan 8.310 nan 0.000 0.498 48 R N 4.240 124.779 120.500 0.066 0.000 2.152 48 R HA -0.049 4.291 4.340 0.001 0.000 0.232 48 R C 1.921 178.256 176.300 0.059 0.000 1.117 48 R CA 1.945 58.087 56.100 0.069 0.000 0.981 48 R CB -1.075 29.256 30.300 0.052 0.000 0.870 48 R HN 0.806 nan 8.270 nan 0.000 0.451 49 M N 0.478 120.105 119.600 0.044 0.000 2.319 49 M HA -0.020 4.460 4.480 0.001 0.000 0.265 49 M C 1.987 178.305 176.300 0.030 0.000 1.068 49 M CA 1.785 57.102 55.300 0.029 0.000 1.118 49 M CB -0.856 31.755 32.600 0.017 0.000 1.395 49 M HN 0.366 nan 8.290 nan 0.000 0.435 50 T N 0.819 115.404 114.554 0.052 0.000 2.812 50 T HA -0.028 4.322 4.350 0.001 0.000 0.264 50 T C 2.116 176.869 174.700 0.087 0.000 1.042 50 T CA 1.026 63.170 62.100 0.074 0.000 1.140 50 T CB -0.184 68.737 68.868 0.089 0.000 0.870 50 T HN 0.129 nan 8.240 nan 0.000 0.445 51 V N 1.643 121.611 119.914 0.090 0.000 2.343 51 V HA -0.172 3.948 4.120 0.001 0.000 0.247 51 V C 2.607 178.735 176.094 0.057 0.000 1.051 51 V CA 1.725 64.074 62.300 0.083 0.000 1.036 51 V CB -0.622 31.285 31.823 0.140 0.000 0.654 51 V HN 0.359 nan 8.190 nan 0.000 0.451 52 R N -0.134 120.398 120.500 0.053 0.000 2.070 52 R HA -0.241 4.099 4.340 0.001 0.000 0.233 52 R C 2.483 178.791 176.300 0.013 0.000 1.137 52 R CA 2.188 58.309 56.100 0.034 0.000 0.945 52 R CB -0.411 29.905 30.300 0.026 0.000 0.845 52 R HN 0.600 nan 8.270 nan 0.000 0.430 53 Q N -0.216 119.579 119.800 -0.009 0.000 2.082 53 Q HA -0.277 4.063 4.340 0.001 0.000 0.211 53 Q C 1.917 177.910 176.000 -0.011 0.000 1.002 53 Q CA 2.553 58.316 55.803 -0.067 0.000 0.868 53 Q CB -0.256 28.386 28.738 -0.161 0.000 0.931 53 Q HN 0.523 nan 8.270 nan 0.000 0.414 54 A N 0.322 123.187 122.820 0.074 0.000 1.858 54 A HA -0.170 4.151 4.320 0.001 0.000 0.216 54 A C 2.064 179.671 177.584 0.039 0.000 1.190 54 A CA 1.476 53.580 52.037 0.113 0.000 0.617 54 A CB -0.805 18.243 19.000 0.080 0.000 0.827 54 A HN 0.457 nan 8.150 nan 0.000 0.443 55 L N -0.562 120.671 121.223 0.015 0.000 2.046 55 L HA -0.164 4.176 4.340 0.001 0.000 0.208 55 L C 2.946 179.830 176.870 0.023 0.000 1.077 55 L CA 1.607 56.455 54.840 0.014 0.000 0.747 55 L CB -0.543 41.533 42.059 0.028 0.000 0.896 55 L HN 0.538 nan 8.230 nan 0.000 0.432 56 S N 0.082 115.795 115.700 0.022 0.000 2.382 56 S HA -0.195 4.275 4.470 0.001 0.000 0.228 56 S C 1.653 176.265 174.600 0.020 0.000 1.027 56 S CA 1.761 59.973 58.200 0.019 0.000 0.991 56 S CB -0.390 62.814 63.200 0.007 0.000 0.823 56 S HN 0.482 nan 8.310 nan 0.000 0.469 57 N N 0.570 119.282 118.700 0.020 0.000 2.120 57 N HA -0.024 4.717 4.740 0.001 0.000 0.188 57 N C 1.795 177.325 175.510 0.034 0.000 1.024 57 N CA 1.502 54.570 53.050 0.031 0.000 0.852 57 N CB -0.276 38.248 38.487 0.062 0.000 1.003 57 N HN 0.353 nan 8.380 nan 0.000 0.424 58 L N 0.894 122.134 121.223 0.029 0.000 2.083 58 L HA -0.124 4.216 4.340 0.001 0.000 0.209 58 L C 2.581 179.475 176.870 0.041 0.000 1.083 58 L CA 0.770 55.625 54.840 0.024 0.000 0.752 58 L CB -0.535 41.529 42.059 0.010 0.000 0.899 58 L HN 0.198 nan 8.230 nan 0.000 0.433 59 V N -1.573 118.370 119.914 0.048 0.000 2.427 59 V HA -0.166 3.954 4.120 0.001 0.000 0.248 59 V C 2.072 178.203 176.094 0.063 0.000 1.051 59 V CA 1.911 64.254 62.300 0.070 0.000 1.048 59 V CB -0.533 31.337 31.823 0.078 0.000 0.666 59 V HN 0.447 nan 8.190 nan 0.000 0.456 60 N N 0.560 119.287 118.700 0.046 0.000 2.331 60 N HA -0.080 4.661 4.740 0.001 0.000 0.180 60 N C 1.833 177.365 175.510 0.036 0.000 1.019 60 N CA 1.554 54.627 53.050 0.038 0.000 0.881 60 N CB -0.335 38.169 38.487 0.029 0.000 0.972 60 N HN 0.667 nan 8.380 nan 0.000 0.435 61 E N -0.019 120.202 120.200 0.036 0.000 2.268 61 E HA -0.053 4.297 4.350 0.001 0.000 0.195 61 E C 0.774 177.396 176.600 0.036 0.000 0.995 61 E CA 0.690 57.109 56.400 0.031 0.000 0.836 61 E CB -0.012 29.702 29.700 0.024 0.000 0.763 61 E HN 0.457 nan 8.360 nan 0.000 0.491 62 G N 0.440 109.270 108.800 0.049 0.000 2.157 62 G HA2 -0.221 3.740 3.960 0.001 0.000 0.239 62 G HA3 -0.221 3.740 3.960 0.001 0.000 0.239 62 G C 0.703 175.649 174.900 0.076 0.000 0.982 62 G CA 0.201 45.338 45.100 0.061 0.000 0.650 62 G HN 0.146 nan 8.290 nan 0.000 0.527 63 L N -0.371 120.893 121.223 0.068 0.000 2.375 63 L HA 0.509 4.849 4.340 0.001 0.000 0.215 63 L C 1.548 178.478 176.870 0.100 0.000 1.108 63 L CA 0.981 55.862 54.840 0.069 0.000 0.830 63 L CB -0.468 41.612 42.059 0.035 0.000 0.959 63 L HN 0.408 nan 8.230 nan 0.000 0.457 64 L N -1.931 119.357 121.223 0.109 0.000 2.301 64 L HA 0.437 4.777 4.340 0.001 0.000 0.264 64 L C -0.852 176.145 176.870 0.212 0.000 1.016 64 L CA -1.083 53.826 54.840 0.115 0.000 0.821 64 L CB 2.073 44.157 42.059 0.043 0.000 1.346 64 L HN 0.026 nan 8.230 nan 0.000 0.429 65 Y N -1.266 119.102 120.300 0.113 0.000 2.615 65 Y HA 0.755 5.305 4.550 0.001 0.000 0.341 65 Y C -1.119 174.879 175.900 0.163 0.000 1.089 65 Y CA -1.375 56.787 58.100 0.103 0.000 1.049 65 Y CB 1.420 39.919 38.460 0.066 0.000 1.296 65 Y HN 0.352 nan 8.280 nan 0.000 0.470 66 R N 1.814 122.464 120.500 0.250 0.000 2.664 66 R HA 0.795 5.136 4.340 0.001 0.000 0.286 66 R C -1.533 174.902 176.300 0.224 0.000 0.967 66 R CA -0.952 55.261 56.100 0.188 0.000 0.933 66 R CB 2.112 32.490 30.300 0.131 0.000 1.146 66 R HN 0.725 nan 8.270 nan 0.000 0.468 67 L N 1.419 122.757 121.223 0.192 0.000 2.388 67 L HA 0.466 4.806 4.340 0.001 0.000 0.264 67 L C 0.153 177.090 176.870 0.112 0.000 0.998 67 L CA -1.112 53.796 54.840 0.114 0.000 0.817 67 L CB 1.813 43.865 42.059 -0.013 0.000 1.338 67 L HN 0.637 nan 8.230 nan 0.000 0.414 68 K N 0.944 121.386 120.400 0.070 0.000 2.472 68 K HA 0.386 4.707 4.320 0.001 0.000 0.280 68 K C 1.016 177.656 176.600 0.066 0.000 1.028 68 K CA 0.417 56.739 56.287 0.059 0.000 1.045 68 K CB -0.531 31.991 32.500 0.038 0.000 0.902 68 K HN 1.104 nan 8.250 nan 0.000 0.478 69 G N -0.008 108.829 108.800 0.063 0.000 2.323 69 G HA2 -0.000 3.960 3.960 0.001 0.000 0.292 69 G HA3 -0.000 3.960 3.960 0.001 0.000 0.292 69 G C 0.765 175.710 174.900 0.075 0.000 1.040 69 G CA 1.471 46.604 45.100 0.055 0.000 0.942 69 G HN 1.945 nan 8.290 nan 0.000 0.506 70 R N -1.645 118.924 120.500 0.116 0.000 2.851 70 R HA 0.771 5.112 4.340 0.001 0.000 0.177 70 R C 2.031 178.402 176.300 0.118 0.000 0.888 70 R CA 1.902 58.104 56.100 0.169 0.000 1.326 70 R CB -0.061 30.424 30.300 0.309 0.000 1.668 70 R HN 2.528 nan 8.270 nan 0.000 0.575 71 G N -1.133 107.747 108.800 0.132 0.000 2.352 71 G HA2 0.135 4.095 3.960 0.001 0.000 0.324 71 G HA3 0.135 4.095 3.960 0.001 0.000 0.324 71 G C -0.496 174.397 174.900 -0.012 0.000 1.249 71 G CA -0.174 44.913 45.100 -0.022 0.000 1.053 71 G HN 0.784 nan 8.290 nan 0.000 0.492 72 T N 0.558 114.995 114.554 -0.195 0.000 2.875 72 T HA 0.700 5.050 4.350 0.001 0.000 0.284 72 T C -0.647 173.778 174.700 -0.458 0.000 0.995 72 T CA 0.211 62.216 62.100 -0.158 0.000 1.060 72 T CB 1.021 69.843 68.868 -0.076 0.000 0.967 72 T HN 0.492 nan 8.240 nan 0.000 0.476 73 F N 0.438 120.119 119.950 -0.450 0.000 2.603 73 F HA 0.562 5.090 4.527 0.001 0.000 0.317 73 F C 0.105 175.640 175.800 -0.442 0.000 1.066 73 F CA -1.370 56.314 58.000 -0.527 0.000 0.941 73 F CB 1.606 40.084 39.000 -0.871 0.000 1.291 73 F HN 0.331 nan 8.300 nan 0.000 0.472 74 V N 2.120 122.045 119.914 0.018 0.000 2.461 74 V HA 0.444 4.565 4.120 0.001 0.000 0.275 74 V C -0.209 176.057 176.094 0.286 0.000 1.047 74 V CA -0.280 62.087 62.300 0.112 0.000 0.955 74 V CB 0.698 32.567 31.823 0.078 0.000 0.988 74 V HN 0.750 nan 8.190 nan 0.000 0.471 75 S N 5.238 121.127 115.700 0.315 0.000 2.562 75 S HA 0.485 4.955 4.470 0.001 0.000 0.281 75 S C 0.359 175.052 174.600 0.156 0.000 1.333 75 S CA 0.039 58.421 58.200 0.304 0.000 1.052 75 S CB 0.813 64.141 63.200 0.214 0.000 0.884 75 S HN 1.268 nan 8.310 nan 0.000 0.506 76 K N 2.824 123.285 120.400 0.101 0.000 2.264 76 K HA 0.542 4.863 4.320 0.001 0.000 0.277 76 K C -2.574 174.036 176.600 0.017 0.000 1.067 76 K CA -1.906 54.410 56.287 0.049 0.000 0.900 76 K CB -0.847 31.673 32.500 0.033 0.000 1.124 76 K HN 0.527 nan 8.250 nan 0.000 0.469 77 P HA 0.284 nan 4.420 nan 0.000 0.271 77 P C 0.001 177.293 177.300 -0.013 0.000 1.218 77 P CA -0.470 62.631 63.100 0.001 0.000 0.780 77 P CB 0.637 32.338 31.700 0.002 0.000 0.901 78 K N 2.516 122.905 120.400 -0.018 0.000 2.412 78 K HA 0.133 4.454 4.320 0.001 0.000 0.284 78 K C 0.612 177.197 176.600 -0.025 0.000 1.046 78 K CA 0.263 56.536 56.287 -0.024 0.000 0.999 78 K CB -0.535 31.952 32.500 -0.022 0.000 0.941 78 K HN 0.415 nan 8.250 nan 0.000 0.474 79 M N 1.256 120.835 119.600 -0.034 0.000 2.379 79 M HA 0.099 4.579 4.480 0.001 0.000 0.265 79 M C 1.234 177.500 176.300 -0.057 0.000 1.095 79 M CA 0.450 55.726 55.300 -0.041 0.000 1.075 79 M CB -0.109 32.469 32.600 -0.036 0.000 1.443 79 M HN 0.822 nan 8.290 nan 0.000 0.519 80 E N 1.095 121.258 120.200 -0.061 0.000 2.033 80 E HA -0.254 4.096 4.350 0.001 0.000 0.199 80 E C 1.919 178.482 176.600 -0.062 0.000 1.011 80 E CA 1.722 58.075 56.400 -0.077 0.000 0.815 80 E CB -0.364 29.297 29.700 -0.064 0.000 0.755 80 E HN 0.378 nan 8.360 nan 0.000 0.451 81 Q N 0.314 120.099 119.800 -0.025 0.000 2.077 81 Q HA -0.152 4.188 4.340 0.001 0.000 0.206 81 Q C 2.022 178.023 176.000 0.003 0.000 0.989 81 Q CA 2.120 57.929 55.803 0.010 0.000 0.853 81 Q CB -0.545 28.213 28.738 0.034 0.000 0.907 81 Q HN 0.301 nan 8.270 nan 0.000 0.418 82 A N -0.727 122.077 122.820 -0.026 0.000 1.902 82 A HA -0.120 4.201 4.320 0.001 0.000 0.217 82 A C 1.811 179.300 177.584 -0.158 0.000 1.181 82 A CA 1.560 53.570 52.037 -0.046 0.000 0.623 82 A CB -0.405 18.565 19.000 -0.050 0.000 0.818 82 A HN 0.410 nan 8.150 nan 0.000 0.443 83 L N -1.932 119.167 121.223 -0.207 0.000 2.408 83 L HA 0.177 4.517 4.340 0.001 0.000 0.215 83 L C 2.803 179.323 176.870 -0.583 0.000 1.081 83 L CA 1.818 56.471 54.840 -0.311 0.000 0.840 83 L CB -0.438 41.622 42.059 0.000 0.000 1.002 83 L HN 0.517 nan 8.230 nan 0.000 0.468 84 Q N -0.719 118.877 119.800 -0.339 0.000 2.214 84 Q HA 0.572 4.913 4.340 0.001 0.000 0.229 84 Q C 0.987 177.013 176.000 0.044 0.000 0.835 84 Q CA 0.570 56.272 55.803 -0.169 0.000 0.953 84 Q CB 0.303 28.964 28.738 -0.128 0.000 1.131 84 Q HN 0.391 nan 8.270 nan 0.000 0.501 85 G N -0.554 108.288 108.800 0.070 0.000 3.234 85 G HA2 0.622 4.582 3.960 0.001 0.000 0.159 85 G HA3 0.622 4.582 3.960 0.001 0.000 0.159 85 G C -1.145 173.932 174.900 0.295 0.000 1.175 85 G CA -0.061 45.146 45.100 0.179 0.000 0.900 85 G HN 0.634 nan 8.290 nan 0.000 0.621 86 L N 1.212 122.570 121.223 0.224 0.000 2.406 86 L HA 0.702 5.042 4.340 0.001 0.000 0.272 86 L C -0.111 176.901 176.870 0.237 0.000 0.980 86 L CA -0.319 54.672 54.840 0.252 0.000 0.831 86 L CB 1.799 44.004 42.059 0.244 0.000 1.253 86 L HN 0.778 nan 8.230 nan 0.000 0.406 87 T N 0.698 115.391 114.554 0.231 0.000 2.887 87 T HA 0.730 5.081 4.350 0.001 0.000 0.288 87 T C 0.152 174.949 174.700 0.162 0.000 1.021 87 T CA -0.250 61.962 62.100 0.187 0.000 1.000 87 T CB 1.340 70.274 68.868 0.110 0.000 1.034 87 T HN 0.794 nan 8.240 nan 0.000 0.467 88 S N 1.599 117.338 115.700 0.065 0.000 2.596 88 S HA 0.241 4.711 4.470 0.001 0.000 0.260 88 S C 0.892 175.469 174.600 -0.039 0.000 1.336 88 S CA -0.775 57.263 58.200 -0.271 0.000 0.993 88 S CB -0.092 62.900 63.200 -0.346 0.000 0.923 88 S HN 0.708 nan 8.310 nan 0.000 0.567 89 F N 1.613 121.467 119.950 -0.159 0.000 2.126 89 F HA -0.115 4.412 4.527 0.001 0.000 0.299 89 F C 2.452 178.254 175.800 0.002 0.000 1.096 89 F CA 2.307 60.293 58.000 -0.024 0.000 1.255 89 F CB -1.240 37.743 39.000 -0.027 0.000 0.997 89 F HN 0.682 nan 8.300 nan 0.000 0.479 90 T N 0.310 114.945 114.554 0.136 0.000 2.635 90 T HA -0.257 4.093 4.350 0.001 0.000 0.267 90 T C 1.721 176.394 174.700 -0.046 0.000 1.040 90 T CA 2.073 64.208 62.100 0.057 0.000 1.156 90 T CB -0.430 68.509 68.868 0.119 0.000 0.863 90 T HN 0.427 nan 8.240 nan 0.000 0.430 91 E N 0.398 120.590 120.200 -0.012 0.000 2.150 91 E HA -0.140 4.211 4.350 0.001 0.000 0.193 91 E C 2.101 178.676 176.600 -0.043 0.000 0.985 91 E CA 0.960 57.357 56.400 -0.005 0.000 0.814 91 E CB -0.114 29.611 29.700 0.041 0.000 0.752 91 E HN 0.370 nan 8.360 nan 0.000 0.466 92 D N 0.258 120.610 120.400 -0.079 0.000 2.117 92 D HA -0.141 4.499 4.640 0.001 0.000 0.198 92 D C 1.838 178.053 176.300 -0.142 0.000 0.982 92 D CA 1.037 54.989 54.000 -0.080 0.000 0.828 92 D CB 0.159 40.935 40.800 -0.041 0.000 0.967 92 D HN -0.012 nan 8.370 nan 0.000 0.464 93 M N 0.346 119.767 119.600 -0.298 0.000 2.099 93 M HA -0.039 4.441 4.480 0.001 0.000 0.262 93 M C 2.154 178.382 176.300 -0.120 0.000 1.067 93 M CA 1.196 56.340 55.300 -0.260 0.000 1.124 93 M CB -0.894 31.452 32.600 -0.424 0.000 1.353 93 M HN -0.001 nan 8.290 nan 0.000 0.410 94 K N 0.530 120.873 120.400 -0.095 0.000 2.113 94 K HA -0.156 4.164 4.320 0.001 0.000 0.208 94 K C 2.090 178.673 176.600 -0.029 0.000 1.047 94 K CA 1.960 58.222 56.287 -0.042 0.000 0.928 94 K CB -0.356 32.132 32.500 -0.021 0.000 0.716 94 K HN 0.448 nan 8.250 nan 0.000 0.446 95 S N 0.686 116.365 115.700 -0.036 0.000 2.423 95 S HA -0.108 4.363 4.470 0.001 0.000 0.231 95 S C 1.757 176.341 174.600 -0.026 0.000 1.014 95 S CA 0.708 58.892 58.200 -0.026 0.000 0.965 95 S CB -0.086 63.097 63.200 -0.028 0.000 0.785 95 S HN 0.231 nan 8.310 nan 0.000 0.495 96 R N 0.659 121.140 120.500 -0.032 0.000 2.310 96 R HA 0.283 4.624 4.340 0.001 0.000 0.202 96 R C 1.423 177.715 176.300 -0.015 0.000 0.933 96 R CA 0.417 56.502 56.100 -0.024 0.000 1.054 96 R CB -0.222 30.066 30.300 -0.020 0.000 0.985 96 R HN 0.590 nan 8.270 nan 0.000 0.489 97 G N 1.078 109.870 108.800 -0.014 0.000 2.147 97 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 97 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 97 G C 0.040 174.932 174.900 -0.013 0.000 1.005 97 G CA 0.104 45.201 45.100 -0.006 0.000 0.713 97 G HN 0.181 nan 8.290 nan 0.000 0.515 98 M N 0.416 120.003 119.600 -0.023 0.000 2.537 98 M HA 0.487 4.967 4.480 0.001 0.000 0.324 98 M C 0.127 176.413 176.300 -0.023 0.000 1.187 98 M CA -0.387 54.900 55.300 -0.022 0.000 0.993 98 M CB 1.832 34.419 32.600 -0.021 0.000 1.666 98 M HN 0.037 nan 8.290 nan 0.000 0.461 99 T N 3.620 118.170 114.554 -0.007 0.000 2.753 99 T HA 0.412 4.762 4.350 0.001 0.000 0.297 99 T C -2.453 172.275 174.700 0.048 0.000 0.981 99 T CA -1.227 60.880 62.100 0.013 0.000 0.956 99 T CB 0.248 69.124 68.868 0.012 0.000 0.936 99 T HN 0.356 nan 8.240 nan 0.000 0.463 100 P HA 0.593 nan 4.420 nan 0.000 0.276 100 P C -0.099 177.315 177.300 0.190 0.000 1.244 100 P CA -0.204 63.002 63.100 0.176 0.000 0.801 100 P CB 1.429 33.222 31.700 0.154 0.000 1.006 101 G N -0.233 108.709 108.800 0.237 0.000 2.559 101 G HA2 0.550 4.510 3.960 0.001 0.000 0.291 101 G HA3 0.550 4.510 3.960 0.001 0.000 0.291 101 G C -1.706 173.232 174.900 0.063 0.000 1.424 101 G CA -0.425 44.751 45.100 0.127 0.000 0.786 101 G HN 0.443 nan 8.290 nan 0.000 0.485 102 S N -0.915 114.794 115.700 0.015 0.000 2.595 102 S HA 0.795 5.266 4.470 0.001 0.000 0.281 102 S C -0.698 173.885 174.600 -0.028 0.000 1.117 102 S CA -0.793 57.377 58.200 -0.049 0.000 0.873 102 S CB 2.362 65.530 63.200 -0.054 0.000 1.108 102 S HN 0.608 nan 8.310 nan 0.000 0.477 103 R N 1.311 121.775 120.500 -0.059 0.000 2.514 103 R HA 0.392 4.732 4.340 0.001 0.000 0.296 103 R C -1.600 174.657 176.300 -0.072 0.000 1.012 103 R CA -0.749 55.324 56.100 -0.045 0.000 0.897 103 R CB 1.304 31.577 30.300 -0.044 0.000 1.184 103 R HN 0.562 nan 8.270 nan 0.000 0.440 104 L N 4.907 126.093 121.223 -0.062 0.000 2.410 104 L HA 0.149 4.489 4.340 0.001 0.000 0.273 104 L C 0.738 177.546 176.870 -0.103 0.000 1.144 104 L CA 0.726 55.493 54.840 -0.122 0.000 0.863 104 L CB 0.582 42.550 42.059 -0.152 0.000 1.140 104 L HN 0.771 nan 8.230 nan 0.000 0.463 105 I N 2.107 122.604 120.570 -0.122 0.000 2.810 105 I HA 0.157 4.328 4.170 0.001 0.000 0.262 105 I C -0.219 175.844 176.117 -0.091 0.000 1.131 105 I CA 0.356 61.599 61.300 -0.094 0.000 1.453 105 I CB 0.407 38.349 38.000 -0.096 0.000 1.161 105 I HN 0.705 nan 8.210 nan 0.000 0.444 106 D N -1.261 119.067 120.400 -0.120 0.000 2.836 106 D HA 0.222 4.862 4.640 0.001 0.000 0.215 106 D C -1.616 174.615 176.300 -0.114 0.000 1.255 106 D CA -0.369 53.571 54.000 -0.099 0.000 0.822 106 D CB 1.442 42.186 40.800 -0.093 0.000 1.656 106 D HN -0.022 nan 8.370 nan 0.000 0.511 107 Y N 2.379 122.556 120.300 -0.205 0.000 2.391 107 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 107 Y C -1.305 174.555 175.900 -0.066 0.000 0.965 107 Y CA -0.376 57.605 58.100 -0.198 0.000 1.067 107 Y CB 1.512 39.813 38.460 -0.265 0.000 1.199 107 Y HN 0.314 nan 8.280 nan 0.000 0.450 108 Q N 5.956 125.226 119.800 -0.884 0.000 2.285 108 Q HA 0.334 4.675 4.340 0.001 0.000 0.269 108 Q C -1.839 173.694 176.000 -0.779 0.000 1.030 108 Q CA -1.171 54.235 55.803 -0.661 0.000 0.788 108 Q CB 2.954 31.510 28.738 -0.304 0.000 1.266 108 Q HN 0.724 nan 8.270 nan 0.000 0.438 109 L N 5.221 126.139 121.223 -0.509 0.000 2.312 109 L HA 0.400 4.740 4.340 0.001 0.000 0.287 109 L C -0.645 176.146 176.870 -0.132 0.000 1.091 109 L CA -0.024 54.702 54.840 -0.190 0.000 0.846 109 L CB 0.113 42.193 42.059 0.035 0.000 1.219 109 L HN 0.554 nan 8.230 nan 0.000 0.439 110 I N 0.150 120.657 120.570 -0.104 0.000 2.676 110 I HA 0.563 4.733 4.170 0.001 0.000 0.309 110 I C -0.424 175.657 176.117 -0.059 0.000 0.990 110 I CA -0.877 60.383 61.300 -0.067 0.000 1.168 110 I CB 1.197 39.181 38.000 -0.026 0.000 1.343 110 I HN 0.302 nan 8.210 nan 0.000 0.482 111 D N 2.970 123.333 120.400 -0.061 0.000 2.339 111 D HA 0.213 4.853 4.640 0.001 0.000 0.245 111 D C -0.078 176.182 176.300 -0.066 0.000 1.115 111 D CA 0.004 53.953 54.000 -0.085 0.000 0.917 111 D CB 1.560 42.305 40.800 -0.092 0.000 1.192 111 D HN 0.722 nan 8.370 nan 0.000 0.428 112 S N -0.083 115.545 115.700 -0.121 0.000 2.565 112 S HA 0.435 4.905 4.470 0.001 0.000 0.276 112 S C 0.432 175.076 174.600 0.073 0.000 1.326 112 S CA -0.796 57.371 58.200 -0.055 0.000 1.045 112 S CB 0.854 64.007 63.200 -0.078 0.000 0.918 112 S HN 0.505 nan 8.310 nan 0.000 0.505 113 T N -1.143 113.512 114.554 0.169 0.000 2.937 113 T HA 0.426 4.777 4.350 0.001 0.000 0.283 113 T C 0.937 175.699 174.700 0.103 0.000 1.012 113 T CA -0.412 61.805 62.100 0.196 0.000 0.997 113 T CB 1.240 70.135 68.868 0.046 0.000 1.136 113 T HN 0.732 nan 8.240 nan 0.000 0.551 114 E N 0.470 120.620 120.200 -0.083 0.000 2.110 114 E HA -0.138 4.212 4.350 0.001 0.000 0.193 114 E C 2.207 178.741 176.600 -0.110 0.000 0.988 114 E CA 2.192 58.476 56.400 -0.194 0.000 0.804 114 E CB -0.706 28.887 29.700 -0.178 0.000 0.745 114 E HN 0.844 nan 8.360 nan 0.000 0.458 115 E N 1.097 121.246 120.200 -0.085 0.000 2.046 115 E HA -0.069 4.281 4.350 0.001 0.000 0.190 115 E C 2.076 178.599 176.600 -0.128 0.000 0.982 115 E CA 1.154 57.493 56.400 -0.101 0.000 0.800 115 E CB -0.828 28.812 29.700 -0.100 0.000 0.756 115 E HN 0.211 nan 8.360 nan 0.000 0.449 116 L N 0.510 121.655 121.223 -0.129 0.000 2.046 116 L HA -0.023 4.318 4.340 0.001 0.000 0.208 116 L C 2.956 179.773 176.870 -0.089 0.000 1.077 116 L CA 2.106 56.848 54.840 -0.163 0.000 0.747 116 L CB -1.404 40.560 42.059 -0.158 0.000 0.896 116 L HN 0.480 nan 8.230 nan 0.000 0.432 117 A N -0.522 122.287 122.820 -0.019 0.000 1.933 117 A HA -0.132 4.188 4.320 0.001 0.000 0.218 117 A C 2.480 180.054 177.584 -0.016 0.000 1.175 117 A CA 1.721 53.770 52.037 0.020 0.000 0.628 117 A CB -0.524 18.529 19.000 0.089 0.000 0.814 117 A HN 0.418 nan 8.150 nan 0.000 0.444 118 A N -0.243 122.549 122.820 -0.048 0.000 1.929 118 A HA 0.012 4.332 4.320 0.001 0.000 0.216 118 A C 2.106 179.660 177.584 -0.050 0.000 1.176 118 A CA 1.353 53.362 52.037 -0.047 0.000 0.628 118 A CB -0.491 18.473 19.000 -0.059 0.000 0.816 118 A HN 0.483 nan 8.150 nan 0.000 0.444 119 I N -0.289 120.221 120.570 -0.100 0.000 2.163 119 I HA -0.237 3.933 4.170 0.001 0.000 0.240 119 I C 2.935 179.002 176.117 -0.084 0.000 1.081 119 I CA 1.427 62.647 61.300 -0.133 0.000 1.353 119 I CB -0.380 37.429 38.000 -0.319 0.000 1.054 119 I HN 0.339 nan 8.210 nan 0.000 0.407 120 L N 0.119 121.296 121.223 -0.076 0.000 2.313 120 L HA 0.275 4.616 4.340 0.001 0.000 0.214 120 L C 1.959 178.828 176.870 -0.002 0.000 1.119 120 L CA 1.320 56.134 54.840 -0.043 0.000 0.809 120 L CB -1.946 40.106 42.059 -0.011 0.000 0.933 120 L HN 0.578 nan 8.230 nan 0.000 0.449 121 G N -1.162 107.646 108.800 0.013 0.000 2.179 121 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 121 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 121 G C 0.589 175.518 174.900 0.047 0.000 1.010 121 G CA 0.889 46.012 45.100 0.039 0.000 0.736 121 G HN 1.959 nan 8.290 nan 0.000 0.513 122 C N -0.721 118.606 119.300 0.046 0.000 2.464 122 C HA 0.974 5.434 4.460 0.001 0.000 0.398 122 C C 1.567 176.596 174.990 0.065 0.000 1.451 122 C CA -0.308 58.745 59.018 0.058 0.000 1.986 122 C CB 1.009 28.786 27.740 0.061 0.000 2.004 122 C HN 1.332 nan 8.230 nan 0.000 0.530 123 G N -0.395 108.443 108.800 0.064 0.000 2.569 123 G HA2 0.461 4.421 3.960 0.001 0.000 0.249 123 G HA3 0.461 4.421 3.960 0.001 0.000 0.249 123 G C -0.714 174.246 174.900 0.099 0.000 1.216 123 G CA 0.108 45.250 45.100 0.070 0.000 0.845 123 G HN 1.037 nan 8.290 nan 0.000 0.568 124 H N 1.123 120.195 119.070 0.002 0.000 3.018 124 H HA 0.347 4.904 4.556 0.001 0.000 0.334 124 H C -2.074 173.251 175.328 -0.005 0.000 0.983 124 H CA -1.043 55.001 56.048 -0.005 0.000 1.363 124 H CB 1.905 31.661 29.762 -0.010 0.000 1.668 124 H HN 0.431 nan 8.280 nan 0.000 0.513 125 P HA 0.415 nan 4.420 nan 0.000 0.276 125 P C -0.984 176.201 177.300 -0.192 0.000 1.244 125 P CA -0.447 62.419 63.100 -0.389 0.000 0.801 125 P CB 1.265 32.803 31.700 -0.270 0.000 1.006 126 S N -1.378 114.204 115.700 -0.197 0.000 2.656 126 S HA 0.557 5.027 4.470 0.001 0.000 0.265 126 S C -1.213 173.323 174.600 -0.107 0.000 1.132 126 S CA -0.970 57.168 58.200 -0.104 0.000 0.819 126 S CB 0.597 63.774 63.200 -0.038 0.000 1.119 126 S HN 0.259 nan 8.310 nan 0.000 0.476 127 S N 0.415 116.065 115.700 -0.084 0.000 2.449 127 S HA 0.686 5.156 4.470 0.001 0.000 0.310 127 S C -0.744 173.828 174.600 -0.046 0.000 1.096 127 S CA -0.597 57.543 58.200 -0.100 0.000 1.095 127 S CB 0.328 63.401 63.200 -0.213 0.000 1.007 127 S HN 0.565 nan 8.310 nan 0.000 0.474 128 I N 3.403 123.948 120.570 -0.041 0.000 2.433 128 I HA 0.276 4.446 4.170 0.001 0.000 0.292 128 I C -0.156 175.956 176.117 -0.008 0.000 1.001 128 I CA -0.799 60.501 61.300 -0.000 0.000 1.119 128 I CB 1.132 39.188 38.000 0.093 0.000 1.289 128 I HN 0.561 nan 8.210 nan 0.000 0.438 129 H N 6.039 125.224 119.070 0.191 0.000 2.929 129 H HA 0.152 4.708 4.556 0.001 0.000 0.317 129 H C -0.244 175.095 175.328 0.019 0.000 1.031 129 H CA 0.246 56.403 56.048 0.183 0.000 1.466 129 H CB 0.750 30.721 29.762 0.349 0.000 1.482 129 H HN 0.330 nan 8.280 nan 0.000 0.561 130 K N 5.016 125.374 120.400 -0.070 0.000 2.449 130 K HA 0.317 4.637 4.320 0.001 0.000 0.257 130 K C -0.732 175.763 176.600 -0.175 0.000 0.989 130 K CA -0.584 55.552 56.287 -0.252 0.000 0.916 130 K CB 0.373 32.683 32.500 -0.316 0.000 1.136 130 K HN 0.508 nan 8.250 nan 0.000 0.439 131 I N 3.004 123.525 120.570 -0.081 0.000 2.339 131 I HA 0.207 4.378 4.170 0.001 0.000 0.290 131 I C -0.217 175.813 176.117 -0.143 0.000 0.994 131 I CA -0.606 60.658 61.300 -0.059 0.000 1.191 131 I CB 1.980 39.995 38.000 0.025 0.000 1.343 131 I HN 0.324 nan 8.210 nan 0.000 0.458 132 T N 6.354 120.803 114.554 -0.175 0.000 2.809 132 T HA 0.565 4.915 4.350 0.001 0.000 0.296 132 T C -0.243 174.352 174.700 -0.174 0.000 1.015 132 T CA -0.768 61.237 62.100 -0.159 0.000 0.954 132 T CB 0.728 69.515 68.868 -0.135 0.000 0.950 132 T HN 0.473 nan 8.240 nan 0.000 0.450 133 R N 1.362 121.758 120.500 -0.173 0.000 2.750 133 R HA 0.678 5.019 4.340 0.001 0.000 0.281 133 R C -0.932 175.249 176.300 -0.197 0.000 0.972 133 R CA -0.961 55.032 56.100 -0.178 0.000 0.912 133 R CB 1.681 31.875 30.300 -0.178 0.000 1.187 133 R HN 0.352 nan 8.270 nan 0.000 0.464 134 V N 3.804 123.613 119.914 -0.175 0.000 2.427 134 V HA 0.231 4.351 4.120 0.001 0.000 0.268 134 V C 0.198 176.143 176.094 -0.248 0.000 1.046 134 V CA -0.524 61.660 62.300 -0.193 0.000 0.970 134 V CB 0.454 32.201 31.823 -0.127 0.000 1.001 134 V HN 0.507 nan 8.190 nan 0.000 0.476 135 R N 4.701 124.964 120.500 -0.394 0.000 2.308 135 R HA 0.552 4.892 4.340 0.001 0.000 0.305 135 R C -0.856 175.301 176.300 -0.239 0.000 1.053 135 R CA -0.776 54.972 56.100 -0.587 0.000 0.957 135 R CB 0.925 30.368 30.300 -1.429 0.000 1.022 135 R HN 0.368 nan 8.270 nan 0.000 0.461 136 L N 1.445 122.657 121.223 -0.018 0.000 2.334 136 L HA 0.657 4.997 4.340 0.001 0.000 0.276 136 L C -0.110 176.922 176.870 0.270 0.000 1.014 136 L CA -0.856 54.050 54.840 0.109 0.000 0.815 136 L CB 1.809 43.907 42.059 0.066 0.000 1.268 136 L HN 0.780 nan 8.230 nan 0.000 0.428 137 A N 2.156 125.093 122.820 0.195 0.000 2.353 137 A HA 0.624 4.944 4.320 0.001 0.000 0.299 137 A C -0.114 177.521 177.584 0.085 0.000 1.089 137 A CA -0.539 51.582 52.037 0.141 0.000 0.736 137 A CB 0.461 19.532 19.000 0.117 0.000 1.195 137 A HN 0.768 nan 8.150 nan 0.000 0.447 138 N N 2.153 120.888 118.700 0.058 0.000 2.716 138 N HA -0.179 4.561 4.740 0.001 0.000 0.250 138 N C -0.356 175.199 175.510 0.076 0.000 1.033 138 N CA 1.699 54.769 53.050 0.033 0.000 0.727 138 N CB -0.772 37.712 38.487 -0.006 0.000 0.950 138 N HN 0.798 nan 8.380 nan 0.000 0.541 139 D N -2.332 118.125 120.400 0.096 0.000 3.077 139 D HA -0.203 4.437 4.640 0.001 0.000 0.212 139 D C -0.180 176.166 176.300 0.078 0.000 1.125 139 D CA 1.126 55.189 54.000 0.106 0.000 0.970 139 D CB -1.191 39.715 40.800 0.176 0.000 1.110 139 D HN 0.610 nan 8.370 nan 0.000 0.419 140 I N 0.355 120.967 120.570 0.070 0.000 2.465 140 I HA 0.299 4.469 4.170 0.001 0.000 0.291 140 I C -2.265 173.880 176.117 0.046 0.000 1.014 140 I CA -2.097 59.235 61.300 0.053 0.000 1.093 140 I CB 2.179 40.212 38.000 0.055 0.000 1.267 140 I HN -0.362 nan 8.210 nan 0.000 0.431 141 P HA 0.001 nan 4.420 nan 0.000 0.262 141 P C 0.009 177.313 177.300 0.008 0.000 1.182 141 P CA 0.131 63.227 63.100 -0.007 0.000 0.761 141 P CB 0.606 32.291 31.700 -0.026 0.000 0.795 142 M N 3.582 123.174 119.600 -0.013 0.000 2.669 142 M HA 0.437 4.917 4.480 0.001 0.000 0.248 142 M C -0.205 175.982 176.300 -0.188 0.000 1.382 142 M CA 0.789 56.092 55.300 0.006 0.000 1.158 142 M CB 0.450 33.145 32.600 0.158 0.000 1.371 142 M HN 0.306 nan 8.290 nan 0.000 0.540 143 A N 0.144 122.747 122.820 -0.362 0.000 2.587 143 A HA 0.736 5.056 4.320 0.001 0.000 0.293 143 A C -1.455 175.882 177.584 -0.412 0.000 1.087 143 A CA -0.721 50.951 52.037 -0.609 0.000 0.692 143 A CB 1.078 19.249 19.000 -1.381 0.000 1.291 143 A HN 0.261 nan 8.150 nan 0.000 0.407 144 I N 0.958 121.330 120.570 -0.329 0.000 2.404 144 I HA 0.488 4.659 4.170 0.001 0.000 0.293 144 I C -0.070 175.909 176.117 -0.230 0.000 0.992 144 I CA -0.218 60.941 61.300 -0.235 0.000 1.149 144 I CB 1.840 39.752 38.000 -0.145 0.000 1.315 144 I HN 0.791 nan 8.210 nan 0.000 0.446 145 E N 4.510 124.581 120.200 -0.216 0.000 2.272 145 E HA 0.457 4.807 4.350 0.001 0.000 0.269 145 E C -1.561 174.964 176.600 -0.126 0.000 0.877 145 E CA -0.456 55.841 56.400 -0.172 0.000 0.755 145 E CB 2.130 31.697 29.700 -0.222 0.000 1.192 145 E HN 0.507 nan 8.360 nan 0.000 0.422 146 S N 2.522 118.172 115.700 -0.083 0.000 2.552 146 S HA 0.505 4.976 4.470 0.001 0.000 0.314 146 S C -1.338 173.226 174.600 -0.060 0.000 1.099 146 S CA -0.458 57.691 58.200 -0.084 0.000 1.070 146 S CB 1.272 64.441 63.200 -0.052 0.000 0.998 146 S HN 0.364 nan 8.310 nan 0.000 0.474 147 S N 3.504 119.143 115.700 -0.102 0.000 2.502 147 S HA 0.472 4.943 4.470 0.001 0.000 0.304 147 S C -1.459 173.081 174.600 -0.100 0.000 1.097 147 S CA -0.639 57.549 58.200 -0.020 0.000 1.045 147 S CB 0.793 64.022 63.200 0.047 0.000 1.019 147 S HN 0.808 nan 8.310 nan 0.000 0.481 148 H N 1.766 120.900 119.070 0.107 0.000 2.504 148 H HA 0.594 5.150 4.556 0.000 0.000 0.322 148 H C -0.571 174.847 175.328 0.150 0.000 1.055 148 H CA -0.275 55.848 56.048 0.126 0.000 1.231 148 H CB 0.610 30.435 29.762 0.105 0.000 1.417 148 H HN 0.409 nan 8.280 nan 0.000 0.472 149 I N 4.982 125.733 120.570 0.301 0.000 2.478 149 I HA 0.281 4.451 4.170 0.001 0.000 0.287 149 I C -2.514 173.763 176.117 0.266 0.000 1.042 149 I CA -2.489 58.996 61.300 0.308 0.000 1.067 149 I CB 2.432 40.654 38.000 0.370 0.000 1.233 149 I HN 0.367 nan 8.210 nan 0.000 0.431 150 P HA -0.008 nan 4.420 nan 0.000 0.264 150 P C 0.483 177.835 177.300 0.087 0.000 1.193 150 P CA 0.142 63.310 63.100 0.114 0.000 0.763 150 P CB 0.407 32.177 31.700 0.117 0.000 0.810 151 F N 4.548 124.383 119.950 -0.191 0.000 2.065 151 F HA -0.310 4.218 4.527 0.001 0.000 0.298 151 F C 2.397 178.195 175.800 -0.004 0.000 1.112 151 F CA 2.701 60.544 58.000 -0.261 0.000 1.212 151 F CB -0.773 38.064 39.000 -0.271 0.000 0.975 151 F HN 0.360 nan 8.300 nan 0.000 0.476 152 E N 0.019 120.354 120.200 0.225 0.000 2.396 152 E HA -0.151 4.199 4.350 0.001 0.000 0.200 152 E C 1.554 178.223 176.600 0.114 0.000 1.023 152 E CA 1.407 57.914 56.400 0.179 0.000 0.857 152 E CB -0.904 28.923 29.700 0.211 0.000 0.775 152 E HN 0.427 nan 8.360 nan 0.000 0.525 153 L N -2.075 119.178 121.223 0.049 0.000 2.693 153 L HA 0.623 4.963 4.340 0.001 0.000 0.235 153 L C 1.853 178.660 176.870 -0.105 0.000 1.127 153 L CA 0.996 55.880 54.840 0.073 0.000 0.914 153 L CB 0.761 42.891 42.059 0.117 0.000 1.193 153 L HN 0.330 nan 8.230 nan 0.000 0.502 154 A N -2.558 120.029 122.820 -0.389 0.000 1.857 154 A HA 0.683 5.003 4.320 0.001 0.000 0.198 154 A C 1.161 178.070 177.584 -1.125 0.000 1.775 154 A CA 0.625 52.281 52.037 -0.634 0.000 1.281 154 A CB -0.198 18.695 19.000 -0.178 0.000 1.355 154 A HN 0.417 nan 8.150 nan 0.000 0.417 155 G N -0.018 108.204 108.800 -0.963 0.000 2.527 155 G HA2 -0.099 3.861 3.960 0.001 0.000 0.227 155 G HA3 -0.099 3.861 3.960 0.001 0.000 0.227 155 G C -0.778 173.617 174.900 -0.842 0.000 1.291 155 G CA -0.129 44.374 45.100 -0.994 0.000 0.904 155 G HN 0.428 nan 8.290 nan 0.000 0.577 156 E N 0.248 120.198 120.200 -0.416 0.000 2.324 156 E HA 0.461 4.811 4.350 0.001 0.000 0.271 156 E C -0.377 175.973 176.600 -0.417 0.000 1.028 156 E CA -0.086 56.206 56.400 -0.179 0.000 0.890 156 E CB 1.458 31.165 29.700 0.012 0.000 1.004 156 E HN 0.321 nan 8.360 nan 0.000 0.431 157 L N 4.159 125.106 121.223 -0.460 0.000 2.354 157 L HA 0.383 4.724 4.340 0.001 0.000 0.269 157 L C 0.246 176.746 176.870 -0.617 0.000 1.005 157 L CA -0.501 53.859 54.840 -0.800 0.000 0.819 157 L CB 1.431 42.921 42.059 -0.948 0.000 1.311 157 L HN 0.563 nan 8.230 nan 0.000 0.423 158 N N 0.424 118.733 118.700 -0.651 0.000 3.316 158 N HA 0.308 5.048 4.740 0.001 0.000 0.300 158 N C 0.402 175.410 175.510 -0.837 0.000 1.567 158 N CA 0.135 52.837 53.050 -0.579 0.000 0.821 158 N CB 0.761 39.117 38.487 -0.218 0.000 1.748 158 N HN 0.285 nan 8.380 nan 0.000 0.603 159 E N 0.248 120.284 120.200 -0.275 0.000 2.097 159 E HA -0.231 4.120 4.350 0.001 0.000 0.196 159 E C 1.883 178.384 176.600 -0.165 0.000 1.000 159 E CA 2.745 59.116 56.400 -0.048 0.000 0.804 159 E CB -1.287 28.430 29.700 0.028 0.000 0.740 159 E HN 0.732 nan 8.360 nan 0.000 0.454 160 S N -0.167 115.370 115.700 -0.271 0.000 2.383 160 S HA -0.233 4.237 4.470 0.001 0.000 0.229 160 S C 2.027 176.392 174.600 -0.392 0.000 1.030 160 S CA 1.645 59.657 58.200 -0.312 0.000 1.002 160 S CB -0.574 62.399 63.200 -0.379 0.000 0.829 160 S HN 0.799 nan 8.310 nan 0.000 0.467 161 H N 0.432 119.236 119.070 -0.445 0.000 2.333 161 H HA 0.170 4.726 4.556 0.000 0.000 0.302 161 H C 1.595 176.751 175.328 -0.286 0.000 1.075 161 H CA 1.753 57.518 56.048 -0.472 0.000 1.348 161 H CB -0.384 28.918 29.762 -0.767 0.000 1.393 161 H HN 0.428 nan 8.280 nan 0.000 0.509 162 F N 0.475 120.407 119.950 -0.030 0.000 2.365 162 F HA -0.094 4.433 4.527 0.000 0.000 0.300 162 F C 2.245 178.021 175.800 -0.041 0.000 1.090 162 F CA 0.781 58.751 58.000 -0.050 0.000 1.408 162 F CB -0.409 38.547 39.000 -0.074 0.000 1.060 162 F HN 0.140 nan 8.300 nan 0.000 0.534 163 Q N 0.158 120.016 119.800 0.096 0.000 2.389 163 Q HA 0.023 4.363 4.340 0.001 0.000 0.204 163 Q C 1.155 177.182 176.000 0.045 0.000 0.944 163 Q CA 0.528 56.363 55.803 0.053 0.000 0.908 163 Q CB 0.182 28.927 28.738 0.011 0.000 1.002 163 Q HN 0.443 nan 8.270 nan 0.000 0.493 164 S N -2.743 112.983 115.700 0.042 0.000 3.137 164 S HA 0.459 4.929 4.470 0.001 0.000 0.292 164 S C -0.187 174.468 174.600 0.092 0.000 1.041 164 S CA -0.690 57.544 58.200 0.057 0.000 0.956 164 S CB 0.766 63.984 63.200 0.029 0.000 1.360 164 S HN -0.065 nan 8.310 nan 0.000 0.690 165 S N -0.079 115.686 115.700 0.108 0.000 2.455 165 S HA 0.360 4.831 4.470 0.001 0.000 0.278 165 S C 1.023 175.739 174.600 0.193 0.000 1.216 165 S CA -0.727 57.561 58.200 0.147 0.000 1.055 165 S CB -0.916 62.373 63.200 0.149 0.000 0.939 165 S HN 0.531 nan 8.310 nan 0.000 0.494 166 I N 5.133 125.842 120.570 0.231 0.000 2.233 166 I HA -0.157 4.014 4.170 0.001 0.000 0.243 166 I C 1.584 177.923 176.117 0.371 0.000 1.093 166 I CA 1.178 62.655 61.300 0.296 0.000 1.380 166 I CB -0.406 37.781 38.000 0.311 0.000 1.067 166 I HN 0.792 nan 8.210 nan 0.000 0.413 167 Y N 1.234 121.634 120.300 0.167 0.000 2.096 167 Y HA -0.396 4.154 4.550 0.000 0.000 0.278 167 Y C 2.415 178.332 175.900 0.028 0.000 1.192 167 Y CA 1.298 59.468 58.100 0.115 0.000 1.143 167 Y CB -0.274 38.291 38.460 0.175 0.000 0.963 167 Y HN 0.246 nan 8.280 nan 0.000 0.505 168 D N -1.624 118.921 120.400 0.242 0.000 2.144 168 D HA -0.170 4.471 4.640 0.001 0.000 0.200 168 D C 1.820 178.188 176.300 0.113 0.000 0.978 168 D CA 1.494 55.579 54.000 0.142 0.000 0.833 168 D CB -0.412 40.471 40.800 0.137 0.000 0.961 168 D HN 0.422 nan 8.370 nan 0.000 0.470 169 H N 0.499 119.608 119.070 0.065 0.000 2.357 169 H HA -0.056 4.500 4.556 0.000 0.000 0.301 169 H C 1.919 177.245 175.328 -0.003 0.000 1.082 169 H CA 1.128 57.204 56.048 0.046 0.000 1.342 169 H CB -0.226 29.569 29.762 0.054 0.000 1.389 169 H HN -0.040 nan 8.280 nan 0.000 0.511 170 I N 1.279 121.702 120.570 -0.246 0.000 2.113 170 I HA -0.280 3.891 4.170 0.001 0.000 0.242 170 I C 2.193 178.111 176.117 -0.331 0.000 1.064 170 I CA 1.745 62.797 61.300 -0.413 0.000 1.320 170 I CB -1.230 36.354 38.000 -0.694 0.000 1.028 170 I HN 0.509 nan 8.210 nan 0.000 0.406 171 E N 0.328 120.382 120.200 -0.245 0.000 2.077 171 E HA -0.222 4.129 4.350 0.001 0.000 0.193 171 E C 2.499 179.032 176.600 -0.112 0.000 0.989 171 E CA 1.692 57.996 56.400 -0.160 0.000 0.800 171 E CB -0.224 29.417 29.700 -0.097 0.000 0.746 171 E HN 0.562 nan 8.360 nan 0.000 0.452 172 R N 0.664 121.113 120.500 -0.086 0.000 2.115 172 R HA -0.165 4.175 4.340 0.001 0.000 0.230 172 R C 1.817 178.078 176.300 -0.065 0.000 1.111 172 R CA 1.742 57.816 56.100 -0.044 0.000 0.976 172 R CB -1.527 28.791 30.300 0.030 0.000 0.870 172 R HN 0.356 nan 8.270 nan 0.000 0.445 173 Y N 1.393 121.515 120.300 -0.296 0.000 2.153 173 Y HA -0.015 4.536 4.550 0.000 0.000 0.289 173 Y C 2.111 177.896 175.900 -0.191 0.000 1.119 173 Y CA 1.678 59.605 58.100 -0.288 0.000 1.116 173 Y CB 0.227 38.355 38.460 -0.553 0.000 1.004 173 Y HN 0.282 nan 8.280 nan 0.000 0.501 174 N N -0.043 118.590 118.700 -0.112 0.000 2.459 174 N HA -0.102 4.638 4.740 0.001 0.000 0.181 174 N C 0.075 175.499 175.510 -0.143 0.000 1.046 174 N CA 1.275 54.245 53.050 -0.132 0.000 0.904 174 N CB -0.054 38.396 38.487 -0.061 0.000 0.964 174 N HN 0.210 nan 8.380 nan 0.000 0.444 175 S N 0.426 116.047 115.700 -0.132 0.000 3.706 175 S HA -0.184 4.287 4.470 0.001 0.000 0.363 175 S C -0.218 174.338 174.600 -0.073 0.000 0.999 175 S CA 0.357 58.499 58.200 -0.097 0.000 1.143 175 S CB -1.562 61.579 63.200 -0.099 0.000 0.902 175 S HN 0.566 nan 8.310 nan 0.000 0.476 176 I N -0.259 120.264 120.570 -0.077 0.000 2.680 176 I HA 0.488 4.658 4.170 0.001 0.000 0.291 176 I C -2.715 173.359 176.117 -0.072 0.000 1.244 176 I CA -2.296 58.969 61.300 -0.058 0.000 1.042 176 I CB 2.038 40.013 38.000 -0.042 0.000 1.277 176 I HN -0.163 nan 8.210 nan 0.000 0.423 177 P HA 0.308 nan 4.420 nan 0.000 0.272 177 P C -0.766 176.510 177.300 -0.041 0.000 1.240 177 P CA -0.016 63.062 63.100 -0.037 0.000 0.791 177 P CB 0.568 32.267 31.700 -0.003 0.000 0.978 178 I N 0.340 120.887 120.570 -0.038 0.000 2.612 178 I HA 0.149 4.319 4.170 0.001 0.000 0.295 178 I C 1.421 177.589 176.117 0.084 0.000 1.011 178 I CA 0.586 61.895 61.300 0.015 0.000 1.326 178 I CB 1.190 39.171 38.000 -0.031 0.000 1.427 178 I HN 0.374 nan 8.210 nan 0.000 0.537 179 S N 4.207 119.990 115.700 0.137 0.000 3.019 179 S HA 0.316 4.787 4.470 0.001 0.000 0.258 179 S C 0.325 175.009 174.600 0.139 0.000 1.082 179 S CA -0.216 58.057 58.200 0.122 0.000 0.836 179 S CB 0.425 63.688 63.200 0.105 0.000 0.834 179 S HN 0.699 nan 8.310 nan 0.000 0.457 180 R N -0.064 120.548 120.500 0.186 0.000 2.663 180 R HA 0.687 5.027 4.340 0.001 0.000 0.267 180 R C -2.155 174.308 176.300 0.271 0.000 1.038 180 R CA -0.065 56.140 56.100 0.176 0.000 0.886 180 R CB 1.651 32.001 30.300 0.084 0.000 1.249 180 R HN 0.309 nan 8.270 nan 0.000 0.463 181 A N 2.684 125.641 122.820 0.229 0.000 2.549 181 A HA 0.512 4.832 4.320 0.001 0.000 0.297 181 A C -1.719 175.985 177.584 0.199 0.000 1.061 181 A CA -0.806 51.388 52.037 0.260 0.000 0.690 181 A CB 1.930 21.049 19.000 0.199 0.000 1.287 181 A HN 0.655 nan 8.150 nan 0.000 0.402 182 K N 1.189 121.736 120.400 0.245 0.000 2.182 182 K HA 0.604 4.925 4.320 0.001 0.000 0.262 182 K C -0.710 175.941 176.600 0.086 0.000 0.957 182 K CA -0.265 56.110 56.287 0.148 0.000 0.842 182 K CB 1.262 33.876 32.500 0.190 0.000 1.099 182 K HN 0.771 nan 8.250 nan 0.000 0.438 183 Q N 2.998 122.814 119.800 0.027 0.000 2.305 183 Q HA 0.238 4.578 4.340 0.001 0.000 0.271 183 Q C -1.610 174.345 176.000 -0.075 0.000 1.046 183 Q CA -0.630 55.158 55.803 -0.026 0.000 0.798 183 Q CB 1.847 30.563 28.738 -0.036 0.000 1.286 183 Q HN 0.624 nan 8.270 nan 0.000 0.435 184 E N 3.278 123.432 120.200 -0.076 0.000 2.212 184 E HA 0.521 4.871 4.350 0.001 0.000 0.268 184 E C -1.281 175.245 176.600 -0.124 0.000 0.902 184 E CA -0.847 55.501 56.400 -0.085 0.000 0.779 184 E CB 1.869 31.549 29.700 -0.032 0.000 1.172 184 E HN 0.395 nan 8.360 nan 0.000 0.409 185 L N 1.932 123.066 121.223 -0.148 0.000 2.385 185 L HA 0.435 4.775 4.340 0.001 0.000 0.273 185 L C -0.482 176.339 176.870 -0.083 0.000 0.990 185 L CA -0.309 54.441 54.840 -0.151 0.000 0.821 185 L CB 2.009 43.901 42.059 -0.278 0.000 1.279 185 L HN 0.530 nan 8.230 nan 0.000 0.412 186 E N 4.106 124.280 120.200 -0.043 0.000 2.308 186 E HA 0.509 4.860 4.350 0.001 0.000 0.275 186 E C -2.779 173.823 176.600 0.003 0.000 0.890 186 E CA -1.916 54.473 56.400 -0.017 0.000 0.754 186 E CB 2.969 32.664 29.700 -0.008 0.000 1.207 186 E HN 0.220 nan 8.360 nan 0.000 0.426 187 P HA 0.221 nan 4.420 nan 0.000 0.277 187 P C -0.899 176.415 177.300 0.024 0.000 1.240 187 P CA -0.339 62.774 63.100 0.022 0.000 0.798 187 P CB 1.701 33.413 31.700 0.019 0.000 0.979 188 S N -0.277 115.442 115.700 0.032 0.000 2.636 188 S HA 0.681 5.151 4.470 0.001 0.000 0.268 188 S C -1.676 172.942 174.600 0.030 0.000 1.159 188 S CA -0.598 57.619 58.200 0.027 0.000 0.815 188 S CB 0.966 64.183 63.200 0.028 0.000 1.130 188 S HN 0.586 nan 8.310 nan 0.000 0.471 189 A N 1.227 124.061 122.820 0.023 0.000 2.304 189 A HA 0.823 5.143 4.320 0.001 0.000 0.323 189 A C 0.145 177.741 177.584 0.020 0.000 1.195 189 A CA -0.121 51.929 52.037 0.022 0.000 0.826 189 A CB 0.717 19.727 19.000 0.017 0.000 1.184 189 A HN 1.379 nan 8.150 nan 0.000 0.496 190 A N 2.614 125.447 122.820 0.021 0.000 2.524 190 A HA 0.484 4.805 4.320 0.001 0.000 0.250 190 A C 1.109 178.698 177.584 0.009 0.000 1.078 190 A CA 0.590 52.636 52.037 0.015 0.000 0.761 190 A CB -0.654 18.355 19.000 0.015 0.000 1.012 190 A HN 1.623 nan 8.150 nan 0.000 0.500 191 T N 0.786 115.343 114.554 0.005 0.000 2.748 191 T HA 0.160 4.511 4.350 0.001 0.000 0.304 191 T C 1.389 176.088 174.700 -0.001 0.000 1.041 191 T CA 0.513 62.614 62.100 0.002 0.000 1.033 191 T CB 0.097 68.965 68.868 -0.001 0.000 0.995 191 T HN 0.569 nan 8.240 nan 0.000 0.536 192 T N 1.290 115.843 114.554 -0.002 0.000 2.665 192 T HA -0.127 4.223 4.350 0.001 0.000 0.268 192 T C 1.870 176.566 174.700 -0.007 0.000 1.035 192 T CA 1.795 63.892 62.100 -0.004 0.000 1.151 192 T CB -0.308 68.558 68.868 -0.004 0.000 0.862 192 T HN 0.856 nan 8.240 nan 0.000 0.438 193 E N 1.260 121.454 120.200 -0.010 0.000 2.299 193 E HA -0.015 4.335 4.350 0.001 0.000 0.193 193 E C 1.774 178.362 176.600 -0.020 0.000 0.998 193 E CA 0.547 56.938 56.400 -0.016 0.000 0.851 193 E CB -0.220 29.469 29.700 -0.018 0.000 0.795 193 E HN 0.567 nan 8.360 nan 0.000 0.492 194 E N 1.573 121.762 120.200 -0.018 0.000 2.046 194 E HA -0.067 4.284 4.350 0.001 0.000 0.190 194 E C 2.173 178.763 176.600 -0.017 0.000 0.982 194 E CA 1.159 57.545 56.400 -0.022 0.000 0.800 194 E CB -0.136 29.555 29.700 -0.015 0.000 0.756 194 E HN 0.319 nan 8.360 nan 0.000 0.449 195 A N 1.852 124.667 122.820 -0.008 0.000 1.883 195 A HA -0.259 4.061 4.320 0.001 0.000 0.217 195 A C 1.872 179.452 177.584 -0.007 0.000 1.186 195 A CA 1.832 53.867 52.037 -0.003 0.000 0.624 195 A CB -0.630 18.370 19.000 0.001 0.000 0.822 195 A HN 0.148 nan 8.150 nan 0.000 0.444 196 N N 0.061 118.755 118.700 -0.010 0.000 2.084 196 N HA -0.100 4.641 4.740 0.001 0.000 0.190 196 N C 1.615 177.115 175.510 -0.017 0.000 1.030 196 N CA 1.624 54.667 53.050 -0.012 0.000 0.849 196 N CB -0.497 37.982 38.487 -0.013 0.000 1.012 196 N HN 0.566 nan 8.380 nan 0.000 0.423 197 I N 0.504 121.059 120.570 -0.024 0.000 2.315 197 I HA -0.150 4.020 4.170 0.001 0.000 0.248 197 I C 1.743 177.840 176.117 -0.033 0.000 1.117 197 I CA 0.739 62.020 61.300 -0.032 0.000 1.404 197 I CB -0.004 37.970 38.000 -0.044 0.000 1.071 197 I HN 0.058 nan 8.210 nan 0.000 0.419 198 L N 0.015 121.221 121.223 -0.029 0.000 2.446 198 L HA 0.152 4.493 4.340 0.001 0.000 0.219 198 L C 1.361 178.227 176.870 -0.007 0.000 1.116 198 L CA 0.571 55.396 54.840 -0.025 0.000 0.844 198 L CB -0.271 41.774 42.059 -0.023 0.000 0.970 198 L HN 0.461 nan 8.230 nan 0.000 0.457 199 G N 1.603 110.400 108.800 -0.005 0.000 2.212 199 G HA2 -0.252 3.709 3.960 0.001 0.000 0.255 199 G HA3 -0.252 3.709 3.960 0.001 0.000 0.255 199 G C 0.068 174.974 174.900 0.009 0.000 1.062 199 G CA 0.516 45.618 45.100 0.002 0.000 0.815 199 G HN 0.442 nan 8.290 nan 0.000 0.497 200 I N -4.167 116.408 120.570 0.009 0.000 3.206 200 I HA 0.774 4.944 4.170 0.001 0.000 0.313 200 I C 0.093 176.217 176.117 0.011 0.000 1.103 200 I CA -1.740 59.569 61.300 0.015 0.000 0.985 200 I CB 1.327 39.340 38.000 0.023 0.000 1.240 200 I HN 0.036 nan 8.210 nan 0.000 0.464 201 Q N 1.722 121.530 119.800 0.013 0.000 2.293 201 Q HA 0.244 4.584 4.340 0.001 0.000 0.251 201 Q C -0.564 175.442 176.000 0.010 0.000 0.930 201 Q CA -0.667 55.142 55.803 0.010 0.000 0.893 201 Q CB 1.200 29.945 28.738 0.011 0.000 1.215 201 Q HN 0.424 nan 8.270 nan 0.000 0.425 202 K N 0.725 121.129 120.400 0.007 0.000 2.511 202 K HA -0.037 4.283 4.320 0.001 0.000 0.280 202 K C 0.696 177.301 176.600 0.009 0.000 1.008 202 K CA 1.228 57.519 56.287 0.007 0.000 1.050 202 K CB -0.251 32.251 32.500 0.004 0.000 0.889 202 K HN 0.861 nan 8.250 nan 0.000 0.484 203 G N 1.992 110.798 108.800 0.011 0.000 2.217 203 G HA2 -0.309 3.651 3.960 0.001 0.000 0.246 203 G HA3 -0.309 3.651 3.960 0.001 0.000 0.246 203 G C 0.227 175.138 174.900 0.018 0.000 0.990 203 G CA 0.090 45.198 45.100 0.013 0.000 0.627 203 G HN 1.001 nan 8.290 nan 0.000 0.522 204 A N 1.192 124.024 122.820 0.020 0.000 2.507 204 A HA 0.580 4.900 4.320 0.001 0.000 0.235 204 A C -1.399 176.205 177.584 0.034 0.000 1.070 204 A CA -0.028 52.025 52.037 0.026 0.000 0.768 204 A CB -0.035 18.982 19.000 0.028 0.000 1.011 204 A HN 0.245 nan 8.150 nan 0.000 0.502 205 P HA 0.322 nan 4.420 nan 0.000 0.268 205 P C -0.721 176.618 177.300 0.066 0.000 1.205 205 P CA 0.114 63.242 63.100 0.048 0.000 0.771 205 P CB 0.703 32.432 31.700 0.048 0.000 0.858 206 V N 0.604 120.561 119.914 0.071 0.000 3.012 206 V HA 0.475 4.595 4.120 0.001 0.000 0.307 206 V C -0.895 175.262 176.094 0.105 0.000 1.166 206 V CA -1.061 61.298 62.300 0.099 0.000 0.974 206 V CB 2.015 33.886 31.823 0.080 0.000 1.040 206 V HN 0.261 nan 8.190 nan 0.000 0.428 207 L N 3.434 124.749 121.223 0.152 0.000 2.276 207 L HA 0.438 4.779 4.340 0.001 0.000 0.286 207 L C -0.756 176.187 176.870 0.121 0.000 1.061 207 L CA -0.707 54.209 54.840 0.125 0.000 0.807 207 L CB 1.461 43.611 42.059 0.152 0.000 1.177 207 L HN 0.549 nan 8.230 nan 0.000 0.429 208 L N 5.989 127.252 121.223 0.067 0.000 2.313 208 L HA 0.331 4.672 4.340 0.001 0.000 0.282 208 L C 0.037 176.923 176.870 0.027 0.000 1.092 208 L CA 0.547 55.419 54.840 0.054 0.000 0.831 208 L CB 0.602 42.678 42.059 0.029 0.000 1.159 208 L HN 0.338 nan 8.230 nan 0.000 0.442 209 I N 4.133 124.731 120.570 0.047 0.000 2.447 209 I HA 0.333 4.504 4.170 0.001 0.000 0.287 209 I C -0.115 175.996 176.117 -0.010 0.000 1.023 209 I CA -0.763 60.535 61.300 -0.004 0.000 1.083 209 I CB 1.737 39.730 38.000 -0.011 0.000 1.245 209 I HN 0.499 nan 8.210 nan 0.000 0.434 210 K N 6.922 127.295 120.400 -0.045 0.000 2.367 210 K HA 0.509 4.829 4.320 0.001 0.000 0.263 210 K C -0.808 175.729 176.600 -0.105 0.000 1.000 210 K CA -0.646 55.589 56.287 -0.087 0.000 0.891 210 K CB 1.399 33.886 32.500 -0.021 0.000 1.117 210 K HN 0.544 nan 8.250 nan 0.000 0.443 211 R N 2.033 122.428 120.500 -0.174 0.000 2.534 211 R HA 0.346 4.686 4.340 0.001 0.000 0.301 211 R C -1.284 174.905 176.300 -0.184 0.000 0.961 211 R CA -0.380 55.658 56.100 -0.105 0.000 0.871 211 R CB 1.834 32.128 30.300 -0.011 0.000 1.170 211 R HN 0.450 nan 8.270 nan 0.000 0.446 212 T N 3.029 117.538 114.554 -0.075 0.000 2.772 212 T HA 0.323 4.673 4.350 0.001 0.000 0.288 212 T C -0.708 173.824 174.700 -0.281 0.000 0.994 212 T CA -0.582 61.421 62.100 -0.163 0.000 0.951 212 T CB 1.542 70.381 68.868 -0.047 0.000 0.933 212 T HN 0.505 nan 8.240 nan 0.000 0.447 213 T N 3.597 117.837 114.554 -0.523 0.000 2.794 213 T HA 0.557 4.907 4.350 0.001 0.000 0.280 213 T C -0.784 173.518 174.700 -0.664 0.000 0.987 213 T CA -0.563 61.237 62.100 -0.498 0.000 0.993 213 T CB 0.549 69.037 68.868 -0.633 0.000 0.939 213 T HN 0.435 nan 8.240 nan 0.000 0.449 214 Y N 0.967 121.230 120.300 -0.061 0.000 2.487 214 Y HA 0.598 5.148 4.550 0.001 0.000 0.337 214 Y C 0.419 176.456 175.900 0.228 0.000 1.076 214 Y CA -1.429 56.721 58.100 0.084 0.000 1.115 214 Y CB 1.073 39.565 38.460 0.055 0.000 1.235 214 Y HN 0.394 nan 8.280 nan 0.000 0.468 215 L N 0.964 122.418 121.223 0.384 0.000 2.469 215 L HA 0.274 4.614 4.340 0.001 0.000 0.253 215 L C 1.757 178.725 176.870 0.163 0.000 1.143 215 L CA -0.097 54.880 54.840 0.229 0.000 0.804 215 L CB 0.554 42.699 42.059 0.143 0.000 1.214 215 L HN 0.897 nan 8.230 nan 0.000 0.476 216 Q N 0.992 120.849 119.800 0.094 0.000 2.234 216 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 216 Q C 1.338 177.375 176.000 0.061 0.000 0.980 216 Q CA 1.956 57.800 55.803 0.068 0.000 0.869 216 Q CB -1.188 27.574 28.738 0.040 0.000 0.912 216 Q HN 0.849 nan 8.270 nan 0.000 0.436 217 N N -1.798 116.943 118.700 0.068 0.000 2.412 217 N HA 0.307 5.047 4.740 0.001 0.000 0.184 217 N C 1.199 176.753 175.510 0.073 0.000 1.101 217 N CA 1.132 54.217 53.050 0.058 0.000 0.881 217 N CB 0.562 39.079 38.487 0.050 0.000 0.969 217 N HN 0.836 nan 8.380 nan 0.000 0.459 218 G N -0.938 107.927 108.800 0.109 0.000 2.192 218 G HA2 -0.199 3.761 3.960 0.001 0.000 0.193 218 G HA3 -0.199 3.761 3.960 0.001 0.000 0.193 218 G C -0.185 174.861 174.900 0.244 0.000 0.999 218 G CA 0.083 45.256 45.100 0.122 0.000 0.659 218 G HN 0.667 nan 8.290 nan 0.000 0.503 219 T N -0.413 114.290 114.554 0.248 0.000 2.767 219 T HA 0.775 5.125 4.350 0.001 0.000 0.284 219 T C 0.430 175.259 174.700 0.217 0.000 0.973 219 T CA 0.324 62.565 62.100 0.234 0.000 0.996 219 T CB 2.134 71.094 68.868 0.153 0.000 0.927 219 T HN 1.618 nan 8.240 nan 0.000 0.456 220 A N 3.312 126.159 122.820 0.046 0.000 2.492 220 A HA 0.493 4.813 4.320 0.001 0.000 0.254 220 A C 0.540 178.068 177.584 -0.093 0.000 1.091 220 A CA -0.688 51.135 52.037 -0.357 0.000 0.768 220 A CB -0.652 18.022 19.000 -0.544 0.000 1.028 220 A HN 1.051 nan 8.150 nan 0.000 0.498 221 F N 0.269 120.146 119.950 -0.121 0.000 2.704 221 F HA 0.495 5.023 4.527 0.000 0.000 0.304 221 F C 0.337 176.136 175.800 -0.001 0.000 1.094 221 F CA -0.040 57.936 58.000 -0.040 0.000 1.275 221 F CB 0.377 39.352 39.000 -0.043 0.000 1.073 221 F HN 0.557 nan 8.300 nan 0.000 0.586 222 E N 0.423 120.336 120.200 -0.478 0.000 2.397 222 E HA 0.159 4.510 4.350 0.001 0.000 0.293 222 E C -1.981 174.502 176.600 -0.195 0.000 0.930 222 E CA -0.597 55.648 56.400 -0.258 0.000 0.793 222 E CB 1.165 30.674 29.700 -0.319 0.000 1.259 222 E HN 0.326 nan 8.360 nan 0.000 0.406 223 H N 2.298 121.319 119.070 -0.081 0.000 2.476 223 H HA 0.742 5.299 4.556 0.001 0.000 0.328 223 H C -1.401 173.968 175.328 0.068 0.000 1.073 223 H CA -0.003 56.019 56.048 -0.044 0.000 1.229 223 H CB 1.582 31.314 29.762 -0.050 0.000 1.432 223 H HN 0.517 nan 8.280 nan 0.000 0.477 224 A N 5.048 127.616 122.820 -0.419 0.000 2.393 224 A HA 0.523 4.843 4.320 0.001 0.000 0.306 224 A C -1.009 176.432 177.584 -0.238 0.000 1.050 224 A CA -0.906 51.018 52.037 -0.190 0.000 0.724 224 A CB 1.157 20.117 19.000 -0.066 0.000 1.248 224 A HN 0.717 nan 8.150 nan 0.000 0.424 225 K N 1.316 121.670 120.400 -0.076 0.000 2.323 225 K HA 0.671 4.991 4.320 0.001 0.000 0.259 225 K C -0.998 175.596 176.600 -0.009 0.000 0.947 225 K CA -0.220 56.050 56.287 -0.030 0.000 0.819 225 K CB 1.816 34.337 32.500 0.034 0.000 1.109 225 K HN 0.715 nan 8.250 nan 0.000 0.429 226 S N 1.142 116.857 115.700 0.026 0.000 2.570 226 S HA 0.499 4.969 4.470 0.001 0.000 0.286 226 S C -1.105 173.541 174.600 0.077 0.000 1.099 226 S CA -0.776 57.445 58.200 0.034 0.000 0.913 226 S CB 2.117 65.401 63.200 0.139 0.000 1.085 226 S HN 0.256 nan 8.310 nan 0.000 0.480 227 V N 2.826 122.742 119.914 0.003 0.000 2.376 227 V HA 0.403 4.523 4.120 0.001 0.000 0.287 227 V C -1.531 174.557 176.094 -0.010 0.000 1.015 227 V CA -0.515 61.810 62.300 0.041 0.000 0.834 227 V CB 0.449 32.271 31.823 -0.002 0.000 1.001 227 V HN 0.856 nan 8.190 nan 0.000 0.428 228 Y N 3.231 123.511 120.300 -0.032 0.000 2.342 228 Y HA 0.508 5.059 4.550 0.001 0.000 0.334 228 Y C 1.100 177.027 175.900 0.044 0.000 1.067 228 Y CA -0.858 57.219 58.100 -0.038 0.000 1.128 228 Y CB 1.379 39.760 38.460 -0.132 0.000 1.200 228 Y HN 0.473 nan 8.280 nan 0.000 0.464 229 R N 1.358 121.961 120.500 0.172 0.000 2.486 229 R HA -0.038 4.302 4.340 0.001 0.000 0.303 229 R C 1.137 177.569 176.300 0.220 0.000 0.958 229 R CA 0.561 56.755 56.100 0.157 0.000 1.077 229 R CB 0.224 30.599 30.300 0.124 0.000 0.921 229 R HN 1.070 nan 8.270 nan 0.000 0.406 230 G N 2.259 111.157 108.800 0.163 0.000 2.598 230 G HA2 -0.203 3.758 3.960 0.001 0.000 0.215 230 G HA3 -0.203 3.758 3.960 0.001 0.000 0.215 230 G C 0.771 175.743 174.900 0.120 0.000 1.131 230 G CA 0.349 45.539 45.100 0.150 0.000 0.785 230 G HN 0.735 nan 8.290 nan 0.000 0.539 231 D N -0.394 120.072 120.400 0.110 0.000 2.354 231 D HA 0.036 4.677 4.640 0.001 0.000 0.209 231 D C 1.971 178.328 176.300 0.095 0.000 1.015 231 D CA 0.093 54.143 54.000 0.084 0.000 0.867 231 D CB -0.062 40.776 40.800 0.064 0.000 0.933 231 D HN 0.315 nan 8.370 nan 0.000 0.520 232 R N -1.800 118.785 120.500 0.142 0.000 2.517 232 R HA 0.169 4.509 4.340 0.001 0.000 0.265 232 R C -0.658 175.785 176.300 0.237 0.000 0.921 232 R CA -0.274 55.921 56.100 0.158 0.000 1.054 232 R CB 1.052 31.450 30.300 0.162 0.000 1.340 232 R HN 0.106 nan 8.270 nan 0.000 0.551 233 Y N 1.393 121.761 120.300 0.112 0.000 2.338 233 Y HA 0.265 4.816 4.550 0.001 0.000 0.333 233 Y C -0.644 175.305 175.900 0.082 0.000 0.968 233 Y CA -0.738 57.435 58.100 0.122 0.000 1.123 233 Y CB 1.717 40.318 38.460 0.234 0.000 1.165 233 Y HN -0.125 nan 8.280 nan 0.000 0.452 234 T N 3.676 117.920 114.554 -0.516 0.000 2.829 234 T HA 0.414 4.764 4.350 0.001 0.000 0.280 234 T C -1.094 173.162 174.700 -0.740 0.000 0.999 234 T CA -0.611 61.228 62.100 -0.435 0.000 0.983 234 T CB 0.929 69.675 68.868 -0.202 0.000 0.968 234 T HN 0.518 nan 8.240 nan 0.000 0.446 235 F N 4.170 123.796 119.950 -0.540 0.000 2.438 235 F HA 0.613 5.140 4.527 0.001 0.000 0.356 235 F C -0.879 174.811 175.800 -0.184 0.000 1.099 235 F CA -0.336 57.464 58.000 -0.333 0.000 1.185 235 F CB 0.655 39.591 39.000 -0.105 0.000 1.115 235 F HN 0.508 nan 8.300 nan 0.000 0.526 236 V N 6.300 125.757 119.914 -0.761 0.000 2.656 236 V HA 0.487 4.608 4.120 0.001 0.000 0.307 236 V C -0.784 174.936 176.094 -0.624 0.000 1.051 236 V CA -0.742 61.242 62.300 -0.525 0.000 0.893 236 V CB 1.749 33.373 31.823 -0.332 0.000 0.999 236 V HN 0.810 nan 8.190 nan 0.000 0.426 237 H N 2.205 121.002 119.070 -0.454 0.000 3.094 237 H HA 0.392 4.948 4.556 0.001 0.000 0.335 237 H C -1.936 173.293 175.328 -0.165 0.000 1.254 237 H CA -0.397 55.500 56.048 -0.252 0.000 1.240 237 H CB 1.825 31.475 29.762 -0.187 0.000 1.936 237 H HN 0.593 nan 8.280 nan 0.000 0.536 238 Y N 1.798 122.071 120.300 -0.045 0.000 2.335 238 Y HA 0.418 4.968 4.550 0.001 0.000 0.323 238 Y C 0.454 176.473 175.900 0.199 0.000 1.224 238 Y CA -0.338 57.791 58.100 0.048 0.000 1.241 238 Y CB 1.318 39.752 38.460 -0.042 0.000 1.235 238 Y HN 0.360 nan 8.280 nan 0.000 0.492 239 M N 1.688 121.451 119.600 0.272 0.000 2.572 239 M HA 0.335 4.815 4.480 0.001 0.000 0.299 239 M C -1.445 174.946 176.300 0.151 0.000 1.205 239 M CA -0.624 54.794 55.300 0.198 0.000 0.876 239 M CB 2.180 34.863 32.600 0.137 0.000 1.728 239 M HN 0.591 nan 8.290 nan 0.000 0.458 240 D N -0.108 120.359 120.400 0.113 0.000 2.487 240 D HA 0.552 5.192 4.640 0.001 0.000 0.262 240 D C 1.165 177.500 176.300 0.059 0.000 1.130 240 D CA -0.345 53.704 54.000 0.081 0.000 1.038 240 D CB 0.669 41.509 40.800 0.066 0.000 1.142 240 D HN 0.610 nan 8.370 nan 0.000 0.575 241 R N 0.308 120.835 120.500 0.045 0.000 2.148 241 R HA 0.395 4.736 4.340 0.001 0.000 0.227 241 R C 1.682 178.000 176.300 0.029 0.000 1.103 241 R CA 1.514 57.635 56.100 0.035 0.000 0.983 241 R CB -1.939 28.378 30.300 0.028 0.000 0.874 241 R HN 0.956 nan 8.270 nan 0.000 0.451 242 L N 0.000 121.240 121.223 0.028 0.000 2.949 242 L HA 0.000 4.340 4.340 0.001 0.000 0.249 242 L CA 0.000 54.853 54.840 0.022 0.000 0.813 242 L CB 0.000 42.072 42.059 0.022 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502