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 2hhj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRX GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVEDQ DATA SEQUENCE GKVKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.322 174.600 -0.463 0.000 1.055 2 S CA 0.000 58.046 58.200 -0.257 0.000 1.107 2 S CB 0.000 63.027 63.200 -0.288 0.000 0.593 3 K N 0.214 120.262 120.400 -0.587 0.000 2.340 3 K HA 0.741 5.061 4.320 -0.000 0.000 0.244 3 K C -1.789 174.339 176.600 -0.787 0.000 0.973 3 K CA -0.695 55.266 56.287 -0.543 0.000 0.828 3 K CB 1.565 33.938 32.500 -0.213 0.000 1.226 3 K HN 0.587 nan 8.250 nan 0.000 0.437 4 Y N 0.225 120.552 120.300 0.045 0.000 2.477 4 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 4 Y C -0.369 175.580 175.900 0.082 0.000 0.981 4 Y CA -1.079 57.057 58.100 0.060 0.000 1.033 4 Y CB 1.938 40.443 38.460 0.074 0.000 1.245 4 Y HN 0.165 nan 8.280 nan 0.000 0.455 5 K N 3.934 124.474 120.400 0.233 0.000 2.259 5 K HA 0.794 5.114 4.320 -0.000 0.000 0.252 5 K C -1.248 175.513 176.600 0.267 0.000 0.936 5 K CA -0.862 55.551 56.287 0.210 0.000 0.810 5 K CB 2.497 35.095 32.500 0.164 0.000 1.143 5 K HN 0.709 nan 8.250 nan 0.000 0.427 6 L N -0.758 120.622 121.223 0.263 0.000 2.341 6 L HA 0.688 5.027 4.340 -0.000 0.000 0.254 6 L C -1.127 175.885 176.870 0.238 0.000 1.040 6 L CA -1.254 53.763 54.840 0.294 0.000 0.837 6 L CB 1.456 43.685 42.059 0.284 0.000 1.425 6 L HN 0.343 nan 8.230 nan 0.000 0.414 7 I N 2.552 123.261 120.570 0.232 0.000 2.465 7 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 7 I C -0.248 175.910 176.117 0.067 0.000 1.014 7 I CA -0.296 61.068 61.300 0.107 0.000 1.093 7 I CB 1.850 39.874 38.000 0.040 0.000 1.267 7 I HN 0.879 nan 8.210 nan 0.000 0.431 8 M N 8.036 127.648 119.600 0.021 0.000 2.619 8 M HA 0.904 5.384 4.480 -0.000 0.000 0.297 8 M C -1.852 174.437 176.300 -0.018 0.000 1.229 8 M CA -0.685 54.613 55.300 -0.003 0.000 0.860 8 M CB 3.507 36.099 32.600 -0.014 0.000 1.741 8 M HN 0.518 nan 8.290 nan 0.000 0.462 9 L N -0.780 120.423 121.223 -0.032 0.000 2.710 9 L HA 0.680 5.020 4.340 -0.000 0.000 0.260 9 L C -1.462 175.377 176.870 -0.052 0.000 0.993 9 L CA -1.017 53.810 54.840 -0.021 0.000 0.877 9 L CB 2.040 44.084 42.059 -0.026 0.000 1.461 9 L HN 1.074 nan 8.230 nan 0.000 0.413 13 E N -0.358 119.842 120.200 0.001 0.000 2.534 13 E HA 0.386 4.736 4.350 -0.000 0.000 0.264 13 E C 0.663 177.277 176.600 0.024 0.000 0.981 13 E CA 0.769 57.179 56.400 0.016 0.000 0.948 13 E CB 0.410 30.119 29.700 0.015 0.000 0.934 13 E HN 0.785 nan 8.360 nan 0.000 0.459 14 G N 1.604 110.434 108.800 0.050 0.000 2.630 14 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 14 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 14 G C 0.371 175.346 174.900 0.126 0.000 1.285 14 G CA -0.090 45.056 45.100 0.076 0.000 0.958 14 G HN 0.643 nan 8.290 nan 0.000 0.479 15 A N -0.712 122.211 122.820 0.173 0.000 1.948 15 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 15 A C 1.928 179.612 177.584 0.168 0.000 1.177 15 A CA 1.788 53.916 52.037 0.152 0.000 0.636 15 A CB -0.669 18.419 19.000 0.147 0.000 0.815 15 A HN 0.701 nan 8.150 nan 0.000 0.449 16 W N 0.208 121.495 121.300 -0.023 0.000 2.402 16 W HA -0.062 4.598 4.660 -0.000 0.000 0.286 16 W C 1.995 178.487 176.519 -0.045 0.000 1.221 16 W CA 1.160 58.483 57.345 -0.037 0.000 1.257 16 W CB -0.882 28.555 29.460 -0.038 0.000 1.120 16 W HN 0.455 nan 8.180 nan 0.000 0.551 17 N N 0.244 119.060 118.700 0.194 0.000 2.106 17 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 17 N C 1.701 177.235 175.510 0.040 0.000 1.029 17 N CA 1.608 54.714 53.050 0.093 0.000 0.848 17 N CB -0.443 38.089 38.487 0.075 0.000 1.007 17 N HN 0.057 nan 8.380 nan 0.000 0.423 18 K N 1.193 121.617 120.400 0.039 0.000 2.097 18 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 18 K C 0.982 177.569 176.600 -0.021 0.000 1.049 18 K CA 1.264 57.555 56.287 0.006 0.000 0.933 18 K CB 0.100 32.606 32.500 0.009 0.000 0.717 18 K HN 0.249 nan 8.250 nan 0.000 0.442 19 E N 0.227 120.405 120.200 -0.036 0.000 2.489 19 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 19 E C -0.262 176.278 176.600 -0.100 0.000 1.057 19 E CA -0.141 56.208 56.400 -0.085 0.000 0.866 19 E CB 0.113 29.725 29.700 -0.147 0.000 0.916 19 E HN 0.291 nan 8.360 nan 0.000 0.500 20 N N 1.598 120.250 118.700 -0.079 0.000 2.756 20 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 20 N C -1.423 173.972 175.510 -0.192 0.000 1.062 20 N CA 0.598 53.574 53.050 -0.125 0.000 0.696 20 N CB -0.839 37.574 38.487 -0.124 0.000 0.946 20 N HN 0.135 nan 8.380 nan 0.000 0.548 21 R N 0.173 120.598 120.500 -0.125 0.000 2.562 21 R HA 0.378 4.717 4.340 -0.000 0.000 0.298 21 R C -0.293 176.046 176.300 0.066 0.000 0.961 21 R CA -0.791 55.249 56.100 -0.101 0.000 0.881 21 R CB 0.688 30.899 30.300 -0.148 0.000 1.159 21 R HN 0.005 nan 8.270 nan 0.000 0.450 22 F N 1.144 121.131 119.950 0.062 0.000 2.578 22 F HA -0.056 4.471 4.527 -0.000 0.000 0.381 22 F C 1.431 177.331 175.800 0.166 0.000 1.069 22 F CA -0.049 57.940 58.000 -0.019 0.000 1.231 22 F CB 0.510 39.322 39.000 -0.312 0.000 1.086 22 F HN 0.593 nan 8.300 nan 0.000 0.564 23 C N 1.581 121.037 119.300 0.261 0.000 2.393 23 C HA 0.180 4.640 4.460 -0.000 0.000 0.332 23 C C 2.075 176.956 174.990 -0.181 0.000 1.423 23 C CA 1.113 60.028 59.018 -0.172 0.000 2.097 23 C CB -0.553 26.969 27.740 -0.363 0.000 2.274 23 C HN 1.084 nan 8.230 nan 0.000 0.570 24 S N -0.446 115.264 115.700 0.017 0.000 4.112 24 S HA -0.334 4.136 4.470 -0.000 0.000 0.602 24 S C 0.541 175.110 174.600 -0.051 0.000 1.939 24 S CA 1.992 60.216 58.200 0.040 0.000 4.230 24 S CB -1.788 61.459 63.200 0.078 0.000 0.245 24 S HN 0.691 nan 8.310 nan 0.000 0.530 25 W N 2.699 123.726 121.300 -0.455 0.000 2.961 25 W HA 0.327 4.987 4.660 -0.000 0.000 0.240 25 W C 0.856 177.153 176.519 -0.370 0.000 1.305 25 W CA 0.287 57.362 57.345 -0.450 0.000 1.465 25 W CB -1.093 27.978 29.460 -0.648 0.000 1.135 25 W HN 0.353 nan 8.180 nan 0.000 0.688 26 V N 1.743 121.510 119.914 -0.245 0.000 2.572 26 V HA -0.115 4.005 4.120 -0.000 0.000 0.291 26 V C 0.513 176.400 176.094 -0.346 0.000 1.039 26 V CA -0.027 62.074 62.300 -0.331 0.000 1.055 26 V CB 0.765 32.159 31.823 -0.714 0.000 0.969 26 V HN -0.197 nan 8.190 nan 0.000 0.482 27 D N 4.031 124.311 120.400 -0.201 0.000 2.934 27 D HA 0.098 4.738 4.640 -0.000 0.000 0.237 27 D C 0.765 176.967 176.300 -0.164 0.000 1.158 27 D CA -0.158 53.743 54.000 -0.164 0.000 0.971 27 D CB -0.026 40.721 40.800 -0.090 0.000 1.123 27 D HN 0.743 nan 8.370 nan 0.000 0.467 28 Q N 0.003 119.629 119.800 -0.290 0.000 2.392 28 Q HA 0.128 4.468 4.340 -0.000 0.000 0.262 28 Q C -0.239 175.704 176.000 -0.095 0.000 1.003 28 Q CA -0.087 55.588 55.803 -0.213 0.000 0.888 28 Q CB 1.369 29.848 28.738 -0.431 0.000 1.260 28 Q HN 0.004 nan 8.270 nan 0.000 0.435 29 K N 1.827 122.206 120.400 -0.034 0.000 2.109 29 K HA 0.393 4.713 4.320 -0.000 0.000 0.243 29 K C -0.192 176.382 176.600 -0.043 0.000 1.006 29 K CA -0.821 55.429 56.287 -0.062 0.000 0.917 29 K CB 0.785 33.236 32.500 -0.082 0.000 1.081 29 K HN 0.524 nan 8.250 nan 0.000 0.468 30 L N 2.168 123.341 121.223 -0.082 0.000 2.452 30 L HA 0.045 4.385 4.340 -0.000 0.000 0.267 30 L C 0.578 177.431 176.870 -0.028 0.000 1.188 30 L CA -0.442 54.370 54.840 -0.046 0.000 0.821 30 L CB 0.087 42.110 42.059 -0.060 0.000 1.102 30 L HN 0.766 nan 8.230 nan 0.000 0.470 31 N N -0.642 118.057 118.700 -0.001 0.000 2.604 31 N HA 0.164 4.904 4.740 -0.000 0.000 0.297 31 N C 0.676 176.186 175.510 -0.001 0.000 1.266 31 N CA -0.260 52.794 53.050 0.006 0.000 0.961 31 N CB 0.417 38.919 38.487 0.024 0.000 1.166 31 N HN 0.543 nan 8.380 nan 0.000 0.601 32 S N -0.701 115.000 115.700 0.003 0.000 2.370 32 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 32 S C 1.247 175.850 174.600 0.005 0.000 1.033 32 S CA 1.372 59.574 58.200 0.003 0.000 1.011 32 S CB -0.706 62.497 63.200 0.005 0.000 0.852 32 S HN 0.635 nan 8.310 nan 0.000 0.457 33 E N 1.759 121.963 120.200 0.006 0.000 2.077 33 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 33 E C 2.325 178.928 176.600 0.005 0.000 0.989 33 E CA 1.083 57.487 56.400 0.006 0.000 0.800 33 E CB -0.959 28.744 29.700 0.006 0.000 0.746 33 E HN 0.672 nan 8.360 nan 0.000 0.452 34 G N 0.291 109.094 108.800 0.004 0.000 2.408 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 34 G C 1.521 176.421 174.900 -0.000 0.000 1.150 34 G CA 0.765 45.864 45.100 -0.000 0.000 0.776 34 G HN 0.120 nan 8.290 nan 0.000 0.542 35 M N 0.116 119.717 119.600 0.002 0.000 2.132 35 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 35 M C 2.469 178.779 176.300 0.016 0.000 1.065 35 M CA 1.010 56.316 55.300 0.011 0.000 1.122 35 M CB -0.169 32.437 32.600 0.011 0.000 1.365 35 M HN 0.054 nan 8.290 nan 0.000 0.411 36 E N 0.688 120.895 120.200 0.013 0.000 2.077 36 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 36 E C 1.838 178.446 176.600 0.013 0.000 0.989 36 E CA 1.235 57.644 56.400 0.014 0.000 0.800 36 E CB -0.268 29.439 29.700 0.012 0.000 0.746 36 E HN 0.582 nan 8.360 nan 0.000 0.452 37 E N 0.592 120.797 120.200 0.008 0.000 2.085 37 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 37 E C 2.045 178.648 176.600 0.006 0.000 0.994 37 E CA 1.083 57.487 56.400 0.006 0.000 0.801 37 E CB -0.119 29.581 29.700 0.000 0.000 0.743 37 E HN 0.185 nan 8.360 nan 0.000 0.453 38 A N 1.586 124.408 122.820 0.004 0.000 1.877 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 38 A C 2.092 179.684 177.584 0.014 0.000 1.186 38 A CA 1.282 53.321 52.037 0.002 0.000 0.620 38 A CB -0.401 18.602 19.000 0.005 0.000 0.822 38 A HN 0.076 nan 8.150 nan 0.000 0.443 39 R N -0.381 120.133 120.500 0.024 0.000 2.096 39 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 39 R C 1.779 178.097 176.300 0.029 0.000 1.127 39 R CA 1.382 57.500 56.100 0.031 0.000 0.968 39 R CB -0.361 29.959 30.300 0.033 0.000 0.861 39 R HN 0.509 nan 8.270 nan 0.000 0.440 40 N N 0.474 119.188 118.700 0.024 0.000 2.166 40 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 40 N C 1.788 177.315 175.510 0.027 0.000 1.019 40 N CA 1.081 54.146 53.050 0.026 0.000 0.856 40 N CB -0.489 38.011 38.487 0.021 0.000 0.993 40 N HN 0.223 nan 8.380 nan 0.000 0.426 41 C N 0.288 119.600 119.300 0.020 0.000 2.429 41 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 41 C C 2.756 177.761 174.990 0.025 0.000 1.262 41 C CA 0.833 59.861 59.018 0.016 0.000 1.733 41 C CB -1.400 26.339 27.740 -0.002 0.000 2.010 41 C HN 0.530 nan 8.230 nan 0.000 0.483 42 G N 0.387 109.206 108.800 0.032 0.000 2.418 42 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 42 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 42 G C 1.699 176.638 174.900 0.066 0.000 1.158 42 G CA 0.663 45.795 45.100 0.054 0.000 0.771 42 G HN 0.615 nan 8.290 nan 0.000 0.545 43 K N 0.057 120.489 120.400 0.053 0.000 2.097 43 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 43 K C 2.727 179.365 176.600 0.062 0.000 1.050 43 K CA 1.236 57.557 56.287 0.056 0.000 0.938 43 K CB -0.154 32.373 32.500 0.045 0.000 0.718 43 K HN 0.364 nan 8.250 nan 0.000 0.442 44 Q N 0.670 120.504 119.800 0.057 0.000 2.079 44 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 44 Q C 2.148 178.200 176.000 0.087 0.000 0.974 44 Q CA 1.173 57.014 55.803 0.064 0.000 0.840 44 Q CB -0.111 28.657 28.738 0.051 0.000 0.898 44 Q HN 0.280 nan 8.270 nan 0.000 0.430 45 L N 0.652 121.921 121.223 0.077 0.000 2.141 45 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 45 L C 2.484 179.472 176.870 0.198 0.000 1.094 45 L CA 1.019 55.925 54.840 0.111 0.000 0.763 45 L CB -0.343 41.744 42.059 0.047 0.000 0.908 45 L HN 0.162 nan 8.230 nan 0.000 0.437 46 K N 0.641 121.124 120.400 0.139 0.000 2.103 46 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 46 K C 2.184 178.847 176.600 0.104 0.000 1.052 46 K CA 1.099 57.458 56.287 0.120 0.000 0.945 46 K CB -0.039 32.516 32.500 0.092 0.000 0.722 46 K HN 0.236 nan 8.250 nan 0.000 0.443 47 A N 1.109 123.987 122.820 0.096 0.000 1.972 47 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 47 A C 1.861 179.497 177.584 0.086 0.000 1.169 47 A CA 1.145 53.229 52.037 0.079 0.000 0.635 47 A CB -0.422 18.620 19.000 0.071 0.000 0.810 47 A HN 0.338 nan 8.150 nan 0.000 0.446 48 L N -1.306 120.000 121.223 0.138 0.000 2.591 48 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 48 L C 0.841 177.746 176.870 0.058 0.000 1.133 48 L CA 0.408 55.334 54.840 0.142 0.000 0.880 48 L CB -0.464 41.783 42.059 0.312 0.000 1.033 48 L HN 0.566 nan 8.230 nan 0.000 0.450 49 N N -0.264 118.476 118.700 0.067 0.000 2.754 49 N HA -0.264 4.475 4.740 -0.000 0.000 0.248 49 N C -0.266 175.202 175.510 -0.069 0.000 1.093 49 N CA 0.210 53.262 53.050 0.003 0.000 0.699 49 N CB -1.475 36.988 38.487 -0.040 0.000 1.016 49 N HN 0.105 nan 8.380 nan 0.000 0.552 50 F N 1.076 120.949 119.950 -0.127 0.000 2.529 50 F HA 0.148 4.674 4.527 -0.000 0.000 0.365 50 F C 1.167 176.781 175.800 -0.309 0.000 1.102 50 F CA 0.612 58.429 58.000 -0.305 0.000 1.271 50 F CB 0.578 39.292 39.000 -0.476 0.000 1.120 50 F HN 0.093 nan 8.300 nan 0.000 0.579 51 E N 4.778 124.829 120.200 -0.247 0.000 2.437 51 E HA 0.181 4.531 4.350 -0.000 0.000 0.238 51 E C -1.035 175.484 176.600 -0.136 0.000 0.969 51 E CA -0.445 55.888 56.400 -0.111 0.000 0.759 51 E CB 0.774 30.453 29.700 -0.034 0.000 1.283 51 E HN 0.349 nan 8.360 nan 0.000 0.416 52 F N 1.483 121.475 119.950 0.069 0.000 2.459 52 F HA 0.045 4.572 4.527 -0.000 0.000 0.346 52 F C 1.541 177.307 175.800 -0.057 0.000 1.128 52 F CA 0.326 58.343 58.000 0.029 0.000 1.268 52 F CB 0.759 39.746 39.000 -0.022 0.000 1.161 52 F HN 0.405 nan 8.300 nan 0.000 0.583 53 D N 1.595 122.115 120.400 0.199 0.000 2.431 53 D HA 0.240 4.880 4.640 -0.000 0.000 0.227 53 D C -0.014 176.310 176.300 0.039 0.000 1.030 53 D CA 0.795 54.857 54.000 0.102 0.000 0.897 53 D CB 0.758 41.628 40.800 0.118 0.000 1.058 53 D HN 0.211 nan 8.370 nan 0.000 0.500 54 L N 0.431 121.684 121.223 0.051 0.000 2.506 54 L HA 0.452 4.791 4.340 -0.000 0.000 0.257 54 L C -1.216 175.546 176.870 -0.179 0.000 0.964 54 L CA -0.870 53.898 54.840 -0.119 0.000 0.836 54 L CB 3.262 45.244 42.059 -0.129 0.000 1.384 54 L HN -0.381 nan 8.230 nan 0.000 0.410 55 V N 1.640 121.322 119.914 -0.387 0.000 2.588 55 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 55 V C -1.068 174.733 176.094 -0.487 0.000 1.042 55 V CA -0.445 61.654 62.300 -0.335 0.000 0.877 55 V CB 1.999 33.651 31.823 -0.285 0.000 0.996 55 V HN 0.396 nan 8.190 nan 0.000 0.425 56 F N 2.543 122.469 119.950 -0.039 0.000 2.495 56 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 56 F C 0.542 176.331 175.800 -0.019 0.000 1.103 56 F CA -0.355 57.660 58.000 0.026 0.000 0.949 56 F CB 2.395 41.460 39.000 0.109 0.000 1.142 56 F HN 0.607 nan 8.300 nan 0.000 0.457 57 T N -1.512 113.112 114.554 0.117 0.000 2.804 57 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 57 T C -0.175 174.509 174.700 -0.027 0.000 1.099 57 T CA -0.653 61.441 62.100 -0.011 0.000 1.011 57 T CB 1.360 70.151 68.868 -0.127 0.000 1.291 57 T HN 0.617 nan 8.240 nan 0.000 0.523 58 S N -0.192 115.473 115.700 -0.059 0.000 2.694 58 S HA 0.455 4.925 4.470 -0.000 0.000 0.278 58 S C 1.319 175.849 174.600 -0.118 0.000 1.152 58 S CA -0.085 58.071 58.200 -0.073 0.000 1.010 58 S CB 0.539 63.770 63.200 0.052 0.000 1.104 58 S HN 1.605 nan 8.310 nan 0.000 0.547 59 V N -1.579 118.242 119.914 -0.156 0.000 3.596 59 V HA 0.434 4.554 4.120 -0.000 0.000 0.289 59 V C 0.126 176.092 176.094 -0.213 0.000 1.336 59 V CA -0.183 62.000 62.300 -0.194 0.000 1.137 59 V CB -1.318 30.366 31.823 -0.232 0.000 0.966 59 V HN 0.599 nan 8.190 nan 0.000 0.428 60 L N 3.254 124.378 121.223 -0.164 0.000 2.290 60 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 60 L C 1.991 178.792 176.870 -0.114 0.000 1.078 60 L CA 0.012 54.770 54.840 -0.137 0.000 0.815 60 L CB 1.028 43.021 42.059 -0.109 0.000 1.162 60 L HN 0.393 nan 8.230 nan 0.000 0.435 61 N N 5.129 123.757 118.700 -0.120 0.000 2.272 61 N HA -0.256 4.483 4.740 -0.000 0.000 0.185 61 N C 1.515 176.993 175.510 -0.054 0.000 1.014 61 N CA 1.321 54.305 53.050 -0.109 0.000 0.870 61 N CB -0.062 38.426 38.487 0.000 0.000 0.975 61 N HN 0.719 nan 8.380 nan 0.000 0.433 62 R N 0.942 121.416 120.500 -0.044 0.000 2.120 62 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 62 R C 2.288 178.509 176.300 -0.131 0.000 1.123 62 R CA 1.751 57.820 56.100 -0.052 0.000 0.975 62 R CB -0.585 29.693 30.300 -0.035 0.000 0.866 62 R HN 0.372 nan 8.270 nan 0.000 0.446 63 S N 0.867 116.451 115.700 -0.192 0.000 2.414 63 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 63 S C 2.045 176.460 174.600 -0.310 0.000 1.022 63 S CA 0.372 58.400 58.200 -0.286 0.000 0.958 63 S CB -0.260 62.741 63.200 -0.331 0.000 0.797 63 S HN 0.328 nan 8.310 nan 0.000 0.493 64 I N 1.330 121.657 120.570 -0.405 0.000 2.233 64 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 64 I C 2.861 178.389 176.117 -0.982 0.000 1.093 64 I CA 1.335 62.195 61.300 -0.733 0.000 1.380 64 I CB -0.547 36.912 38.000 -0.901 0.000 1.067 64 I HN 0.349 nan 8.210 nan 0.000 0.413 65 H N 0.313 118.984 119.070 -0.665 0.000 2.421 65 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 65 H C 2.367 177.589 175.328 -0.178 0.000 1.087 65 H CA 1.812 57.627 56.048 -0.388 0.000 1.330 65 H CB -0.215 29.422 29.762 -0.207 0.000 1.388 65 H HN 0.301 nan 8.280 nan 0.000 0.526 66 T N 0.736 115.235 114.554 -0.092 0.000 2.746 66 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 66 T C 2.313 176.967 174.700 -0.078 0.000 1.039 66 T CA 1.190 63.248 62.100 -0.071 0.000 1.142 66 T CB -0.320 68.480 68.868 -0.113 0.000 0.866 66 T HN 0.442 nan 8.240 nan 0.000 0.444 67 A N 0.823 123.551 122.820 -0.153 0.000 1.902 67 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 67 A C 2.087 179.697 177.584 0.044 0.000 1.181 67 A CA 1.247 53.211 52.037 -0.121 0.000 0.623 67 A CB -0.935 17.956 19.000 -0.181 0.000 0.818 67 A HN 0.572 nan 8.150 nan 0.000 0.443 68 W N 0.055 121.285 121.300 -0.117 0.000 2.363 68 W HA -0.061 4.599 4.660 -0.000 0.000 0.296 68 W C 2.046 178.534 176.519 -0.052 0.000 1.212 68 W CA 0.715 58.002 57.345 -0.096 0.000 1.260 68 W CB -1.273 28.125 29.460 -0.104 0.000 1.131 68 W HN 0.270 nan 8.180 nan 0.000 0.530 69 L N -0.663 120.681 121.223 0.202 0.000 2.093 69 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 69 L C 2.305 179.217 176.870 0.069 0.000 1.085 69 L CA 1.019 55.932 54.840 0.122 0.000 0.755 69 L CB -0.773 41.344 42.059 0.097 0.000 0.904 69 L HN -0.135 nan 8.230 nan 0.000 0.435 70 I N -0.356 120.237 120.570 0.038 0.000 2.202 70 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 70 I C 2.383 178.515 176.117 0.026 0.000 1.091 70 I CA 1.325 62.633 61.300 0.013 0.000 1.368 70 I CB -0.174 37.796 38.000 -0.050 0.000 1.058 70 I HN 0.207 nan 8.210 nan 0.000 0.410 71 L N 0.271 121.499 121.223 0.009 0.000 2.083 71 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 71 L C 2.568 179.445 176.870 0.011 0.000 1.083 71 L CA 1.409 56.243 54.840 -0.009 0.000 0.752 71 L CB -0.580 41.450 42.059 -0.049 0.000 0.899 71 L HN 0.337 nan 8.230 nan 0.000 0.433 72 E N 0.124 120.342 120.200 0.029 0.000 2.072 72 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 72 E C 2.012 178.638 176.600 0.044 0.000 0.985 72 E CA 0.932 57.351 56.400 0.031 0.000 0.801 72 E CB 0.192 29.914 29.700 0.038 0.000 0.750 72 E HN 0.350 nan 8.360 nan 0.000 0.452 73 E N 0.353 120.584 120.200 0.051 0.000 2.153 73 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 73 E C 2.111 178.752 176.600 0.067 0.000 0.988 73 E CA 0.774 57.208 56.400 0.056 0.000 0.811 73 E CB -0.036 29.698 29.700 0.056 0.000 0.746 73 E HN 0.412 nan 8.360 nan 0.000 0.466 74 L N -0.663 120.605 121.223 0.076 0.000 2.509 74 L HA 0.117 4.457 4.340 -0.000 0.000 0.222 74 L C 1.262 178.186 176.870 0.090 0.000 1.123 74 L CA 0.421 55.318 54.840 0.095 0.000 0.856 74 L CB -0.065 42.073 42.059 0.132 0.000 0.985 74 L HN 0.176 nan 8.230 nan 0.000 0.456 75 G N 0.700 109.545 108.800 0.074 0.000 2.198 75 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 75 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 75 G C 0.342 175.316 174.900 0.124 0.000 1.042 75 G CA 0.150 45.309 45.100 0.099 0.000 0.791 75 G HN 0.513 nan 8.290 nan 0.000 0.502 76 Q N -1.104 118.693 119.800 -0.005 0.000 2.182 76 Q HA 0.307 4.647 4.340 -0.000 0.000 0.305 76 Q C 1.312 177.055 176.000 -0.427 0.000 0.880 76 Q CA -0.188 55.441 55.803 -0.290 0.000 1.131 76 Q CB 0.431 29.015 28.738 -0.256 0.000 1.237 76 Q HN 0.557 nan 8.270 nan 0.000 0.447 77 E N 0.471 120.574 120.200 -0.162 0.000 2.333 77 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 77 E C 1.215 177.748 176.600 -0.113 0.000 1.007 77 E CA 1.195 57.518 56.400 -0.128 0.000 0.845 77 E CB -0.037 29.626 29.700 -0.062 0.000 0.766 77 E HN 0.597 nan 8.360 nan 0.000 0.507 78 W N -0.040 121.247 121.300 -0.023 0.000 2.800 78 W HA 0.173 4.833 4.660 -0.000 0.000 0.249 78 W C -0.163 176.349 176.519 -0.012 0.000 1.294 78 W CA -0.195 57.136 57.345 -0.025 0.000 1.402 78 W CB -0.617 28.834 29.460 -0.015 0.000 1.126 78 W HN -0.255 nan 8.180 nan 0.000 0.652 79 V N 4.685 124.206 119.914 -0.655 0.000 2.540 79 V HA -0.009 4.111 4.120 -0.000 0.000 0.297 79 V C -1.604 174.370 176.094 -0.200 0.000 1.024 79 V CA -0.962 61.014 62.300 -0.539 0.000 1.105 79 V CB -0.202 31.257 31.823 -0.607 0.000 0.938 79 V HN -0.263 nan 8.190 nan 0.000 0.482 80 P HA 0.119 nan 4.420 nan 0.000 0.264 80 P C -0.714 176.482 177.300 -0.172 0.000 1.193 80 P CA 0.226 63.270 63.100 -0.094 0.000 0.763 80 P CB 0.434 32.092 31.700 -0.069 0.000 0.810 81 V N 3.347 123.182 119.914 -0.132 0.000 2.555 81 V HA 0.431 4.551 4.120 -0.000 0.000 0.302 81 V C 0.048 176.054 176.094 -0.147 0.000 1.038 81 V CA -0.432 61.776 62.300 -0.153 0.000 0.887 81 V CB 1.813 33.626 31.823 -0.017 0.000 0.991 81 V HN 0.519 nan 8.190 nan 0.000 0.434 82 E N 2.283 122.357 120.200 -0.210 0.000 2.256 82 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 82 E C -1.345 175.276 176.600 0.035 0.000 0.877 82 E CA -0.383 55.974 56.400 -0.072 0.000 0.757 82 E CB 1.974 31.638 29.700 -0.060 0.000 1.183 82 E HN 0.668 nan 8.360 nan 0.000 0.418 83 S N 2.078 117.802 115.700 0.040 0.000 2.482 83 S HA 0.577 5.047 4.470 -0.000 0.000 0.303 83 S C -1.104 173.485 174.600 -0.019 0.000 1.091 83 S CA -0.724 57.475 58.200 -0.001 0.000 1.057 83 S CB 1.760 64.921 63.200 -0.066 0.000 1.031 83 S HN 0.415 nan 8.310 nan 0.000 0.485 84 S N 2.345 117.968 115.700 -0.128 0.000 2.540 84 S HA 0.434 4.903 4.470 -0.000 0.000 0.275 84 S C 0.465 174.889 174.600 -0.293 0.000 1.123 84 S CA -0.881 57.153 58.200 -0.276 0.000 0.907 84 S CB 0.661 63.386 63.200 -0.792 0.000 1.081 84 S HN 0.930 nan 8.310 nan 0.000 0.476 85 W N 5.014 126.156 121.300 -0.263 0.000 2.468 85 W HA -0.017 4.642 4.660 -0.000 0.000 0.262 85 W C 0.803 177.171 176.519 -0.252 0.000 1.241 85 W CA 0.426 57.613 57.345 -0.262 0.000 1.232 85 W CB -0.571 28.809 29.460 -0.134 0.000 1.124 85 W HN 0.712 nan 8.180 nan 0.000 0.597 86 R N 0.899 120.672 120.500 -1.212 0.000 2.285 86 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 86 R C 1.899 177.835 176.300 -0.607 0.000 1.068 86 R CA 0.802 56.183 56.100 -1.198 0.000 1.004 86 R CB -0.207 29.416 30.300 -1.127 0.000 0.873 86 R HN 0.298 nan 8.270 nan 0.000 0.467 87 L N 0.109 121.059 121.223 -0.455 0.000 2.693 87 L HA 0.135 4.475 4.340 -0.000 0.000 0.235 87 L C -0.083 176.729 176.870 -0.096 0.000 1.127 87 L CA -0.429 54.294 54.840 -0.195 0.000 0.914 87 L CB 0.022 42.018 42.059 -0.105 0.000 1.193 87 L HN 0.035 nan 8.230 nan 0.000 0.502 88 N N 1.329 119.904 118.700 -0.208 0.000 2.374 88 N HA -0.048 4.692 4.740 -0.000 0.000 0.241 88 N C 0.270 175.629 175.510 -0.252 0.000 1.262 88 N CA 0.220 53.067 53.050 -0.338 0.000 0.880 88 N CB 0.374 38.494 38.487 -0.611 0.000 1.105 88 N HN 0.031 nan 8.380 nan 0.000 0.438 89 E N 1.093 120.960 120.200 -0.555 0.000 2.422 89 E HA -0.048 4.301 4.350 -0.000 0.000 0.260 89 E C -0.054 176.574 176.600 0.047 0.000 1.108 89 E CA -0.313 55.932 56.400 -0.259 0.000 0.943 89 E CB 0.543 30.014 29.700 -0.382 0.000 0.961 89 E HN 0.269 nan 8.360 nan 0.000 0.443 90 R N 2.925 123.432 120.500 0.011 0.000 2.585 90 R HA -0.095 4.245 4.340 -0.000 0.000 0.275 90 R C -0.596 175.672 176.300 -0.053 0.000 1.018 90 R CA -0.030 56.054 56.100 -0.026 0.000 1.072 90 R CB 0.024 30.199 30.300 -0.207 0.000 0.953 90 R HN 0.648 nan 8.270 nan 0.000 0.419 91 H N 4.831 123.788 119.070 -0.189 0.000 2.944 91 H HA -0.026 4.530 4.556 -0.000 0.000 0.278 91 H C -0.214 174.875 175.328 -0.398 0.000 1.083 91 H CA 0.408 56.172 56.048 -0.474 0.000 1.479 91 H CB 0.130 29.401 29.762 -0.818 0.000 1.486 91 H HN 0.588 nan 8.280 nan 0.000 0.493 92 Y N 3.721 123.981 120.300 -0.067 0.000 2.502 92 Y HA -0.007 4.543 4.550 -0.000 0.000 0.295 92 Y C 1.942 177.733 175.900 -0.180 0.000 1.193 92 Y CA 0.361 58.350 58.100 -0.184 0.000 1.295 92 Y CB 0.307 38.587 38.460 -0.299 0.000 1.059 92 Y HN 1.043 nan 8.280 nan 0.000 0.514 93 G N 1.055 109.949 108.800 0.157 0.000 2.634 93 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.309 93 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.309 93 G C 1.327 176.164 174.900 -0.106 0.000 1.265 93 G CA 0.467 45.529 45.100 -0.063 0.000 0.998 93 G HN 0.508 nan 8.290 nan 0.000 0.551 94 A N -0.682 122.072 122.820 -0.110 0.000 2.125 94 A HA 0.308 4.628 4.320 -0.000 0.000 0.219 94 A C 2.548 180.166 177.584 0.057 0.000 1.156 94 A CA 1.982 54.025 52.037 0.009 0.000 0.671 94 A CB -0.306 18.710 19.000 0.027 0.000 0.794 94 A HN 0.842 nan 8.150 nan 0.000 0.459 95 L N -0.246 120.894 121.223 -0.139 0.000 2.376 95 L HA 0.054 4.394 4.340 -0.000 0.000 0.219 95 L C 0.450 177.330 176.870 0.017 0.000 1.133 95 L CA -0.082 54.626 54.840 -0.219 0.000 0.816 95 L CB -0.405 41.203 42.059 -0.753 0.000 0.933 95 L HN 0.314 nan 8.230 nan 0.000 0.449 96 I N 0.592 121.211 120.570 0.082 0.000 2.752 96 I HA -0.093 4.077 4.170 -0.000 0.000 0.289 96 I C 1.498 177.832 176.117 0.362 0.000 1.197 96 I CA 1.097 62.504 61.300 0.179 0.000 1.432 96 I CB 0.272 38.288 38.000 0.025 0.000 1.359 96 I HN 0.370 nan 8.210 nan 0.000 0.571 97 G N 5.342 114.360 108.800 0.362 0.000 2.241 97 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 97 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 97 G C 0.204 175.199 174.900 0.159 0.000 0.998 97 G CA -0.405 44.861 45.100 0.277 0.000 0.621 97 G HN 0.464 nan 8.290 nan 0.000 0.519 98 L N 1.103 122.456 121.223 0.217 0.000 2.395 98 L HA 0.368 4.708 4.340 -0.000 0.000 0.269 98 L C 0.725 177.628 176.870 0.055 0.000 1.133 98 L CA -0.876 54.055 54.840 0.151 0.000 0.812 98 L CB 0.843 43.023 42.059 0.201 0.000 1.125 98 L HN 0.234 nan 8.230 nan 0.000 0.452 99 N N 1.969 120.656 118.700 -0.022 0.000 2.470 99 N HA 0.066 4.806 4.740 -0.000 0.000 0.268 99 N C 0.860 176.277 175.510 -0.155 0.000 1.136 99 N CA -0.072 52.905 53.050 -0.121 0.000 0.961 99 N CB 1.075 39.513 38.487 -0.082 0.000 1.067 99 N HN 0.560 nan 8.380 nan 0.000 0.468 100 R N 2.578 122.852 120.500 -0.378 0.000 2.091 100 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 100 R C 1.538 177.792 176.300 -0.076 0.000 1.136 100 R CA 1.364 57.238 56.100 -0.376 0.000 0.959 100 R CB -0.033 29.938 30.300 -0.548 0.000 0.856 100 R HN 0.716 nan 8.270 nan 0.000 0.437 101 E N 0.714 120.870 120.200 -0.073 0.000 2.107 101 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 101 E C 2.056 178.666 176.600 0.017 0.000 0.982 101 E CA 0.929 57.319 56.400 -0.016 0.000 0.809 101 E CB 0.184 29.866 29.700 -0.031 0.000 0.756 101 E HN 0.118 nan 8.360 nan 0.000 0.459 102 Q N -0.091 119.715 119.800 0.010 0.000 2.124 102 Q HA -0.145 4.194 4.340 -0.000 0.000 0.202 102 Q C 1.925 177.975 176.000 0.084 0.000 0.977 102 Q CA 1.630 57.450 55.803 0.029 0.000 0.850 102 Q CB -0.024 28.727 28.738 0.021 0.000 0.901 102 Q HN 0.265 nan 8.270 nan 0.000 0.429 103 M N -0.591 119.109 119.600 0.167 0.000 2.229 103 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 103 M C 2.076 178.566 176.300 0.316 0.000 1.063 103 M CA 1.494 57.008 55.300 0.357 0.000 1.114 103 M CB -1.364 31.534 32.600 0.497 0.000 1.387 103 M HN 0.367 nan 8.290 nan 0.000 0.420 104 A N 0.223 123.160 122.820 0.195 0.000 1.898 104 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 104 A C 2.305 179.935 177.584 0.077 0.000 1.181 104 A CA 1.138 53.259 52.037 0.139 0.000 0.620 104 A CB -0.783 18.272 19.000 0.092 0.000 0.819 104 A HN 0.460 nan 8.150 nan 0.000 0.442 105 L N -0.436 120.812 121.223 0.043 0.000 2.093 105 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 105 L C 2.168 179.013 176.870 -0.041 0.000 1.085 105 L CA 1.137 55.979 54.840 0.002 0.000 0.755 105 L CB -0.542 41.514 42.059 -0.005 0.000 0.904 105 L HN 0.337 nan 8.230 nan 0.000 0.435 106 N N -1.107 117.537 118.700 -0.093 0.000 2.250 106 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 106 N C 1.565 176.811 175.510 -0.442 0.000 1.017 106 N CA 1.127 53.993 53.050 -0.306 0.000 0.866 106 N CB -0.086 38.110 38.487 -0.485 0.000 0.985 106 N HN 0.393 nan 8.380 nan 0.000 0.429 107 H N -1.224 117.913 119.070 0.112 0.000 2.893 107 H HA 0.406 4.962 4.556 -0.000 0.000 0.270 107 H C 0.709 176.037 175.328 0.001 0.000 1.095 107 H CA 0.500 56.591 56.048 0.071 0.000 1.186 107 H CB 0.813 30.655 29.762 0.133 0.000 1.562 107 H HN 0.158 nan 8.280 nan 0.000 0.536 108 G N 1.472 110.327 108.800 0.091 0.000 2.692 108 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 108 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 108 G C 0.451 175.381 174.900 0.050 0.000 1.243 108 G CA -0.202 44.926 45.100 0.046 0.000 0.782 108 G HN 0.271 nan 8.290 nan 0.000 0.625 109 E N 0.452 120.674 120.200 0.037 0.000 2.110 109 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 109 E C 2.242 178.856 176.600 0.022 0.000 0.988 109 E CA 1.646 58.072 56.400 0.043 0.000 0.804 109 E CB 0.067 29.788 29.700 0.035 0.000 0.745 109 E HN 0.768 nan 8.360 nan 0.000 0.458 110 E N 0.618 120.813 120.200 -0.008 0.000 2.058 110 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 110 E C 2.155 178.699 176.600 -0.092 0.000 0.997 110 E CA 1.185 57.565 56.400 -0.035 0.000 0.801 110 E CB -0.065 29.610 29.700 -0.042 0.000 0.746 110 E HN 0.044 nan 8.360 nan 0.000 0.450 111 Q N 0.842 120.542 119.800 -0.166 0.000 2.084 111 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 111 Q C 2.103 177.852 176.000 -0.419 0.000 0.978 111 Q CA 1.269 56.823 55.803 -0.414 0.000 0.844 111 Q CB -0.202 28.206 28.738 -0.549 0.000 0.898 111 Q HN 0.131 nan 8.270 nan 0.000 0.426 112 V N 0.521 120.387 119.914 -0.080 0.000 2.407 112 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 112 V C 2.452 178.682 176.094 0.226 0.000 1.055 112 V CA 2.084 64.528 62.300 0.240 0.000 1.049 112 V CB -0.597 31.408 31.823 0.302 0.000 0.662 112 V HN 0.389 nan 8.190 nan 0.000 0.455 113 R N -0.225 120.341 120.500 0.111 0.000 2.092 113 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 113 R C 2.234 178.600 176.300 0.111 0.000 1.119 113 R CA 1.384 57.554 56.100 0.117 0.000 0.970 113 R CB -0.191 30.150 30.300 0.069 0.000 0.864 113 R HN 0.438 nan 8.270 nan 0.000 0.440 114 L N -0.818 120.420 121.223 0.025 0.000 2.027 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 114 L C 2.346 179.298 176.870 0.137 0.000 1.074 114 L CA 1.033 55.882 54.840 0.015 0.000 0.745 114 L CB -0.619 41.368 42.059 -0.119 0.000 0.898 114 L HN 0.360 nan 8.230 nan 0.000 0.433 115 W N 1.064 122.414 121.300 0.083 0.000 2.338 115 W HA -0.141 4.519 4.660 -0.000 0.000 0.304 115 W C 2.793 179.421 176.519 0.182 0.000 1.212 115 W CA 1.051 58.453 57.345 0.095 0.000 1.264 115 W CB -0.701 28.798 29.460 0.065 0.000 1.142 115 W HN 0.176 nan 8.180 nan 0.000 0.512 116 R N -0.620 120.164 120.500 0.473 0.000 2.075 116 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 116 R C 2.022 178.497 176.300 0.291 0.000 1.114 116 R CA 0.929 57.301 56.100 0.453 0.000 0.972 116 R CB -0.202 30.359 30.300 0.435 0.000 0.869 116 R HN -0.081 nan 8.270 nan 0.000 0.437 117 R N 0.382 121.014 120.500 0.221 0.000 2.446 117 R HA 0.160 4.500 4.340 -0.000 0.000 0.254 117 R C 0.688 177.073 176.300 0.143 0.000 0.918 117 R CA 0.139 56.337 56.100 0.164 0.000 1.069 117 R CB 0.713 31.099 30.300 0.143 0.000 1.194 117 R HN 0.145 nan 8.270 nan 0.000 0.534 118 S N -0.334 115.450 115.700 0.140 0.000 2.600 118 S HA 0.029 4.499 4.470 -0.000 0.000 0.265 118 S C 0.910 175.615 174.600 0.175 0.000 1.325 118 S CA -0.389 57.892 58.200 0.135 0.000 1.002 118 S CB 0.809 64.070 63.200 0.102 0.000 0.921 118 S HN 0.240 nan 8.310 nan 0.000 0.554 119 Y N 2.102 122.420 120.300 0.030 0.000 2.301 119 Y HA 0.185 4.735 4.550 -0.000 0.000 0.295 119 Y C 1.682 177.591 175.900 0.016 0.000 1.119 119 Y CA 1.441 59.553 58.100 0.020 0.000 1.162 119 Y CB -0.571 37.899 38.460 0.017 0.000 1.046 119 Y HN 0.787 nan 8.280 nan 0.000 0.538 120 N N -0.862 117.844 118.700 0.010 0.000 2.356 120 N HA 0.095 4.834 4.740 -0.000 0.000 0.178 120 N C -0.458 175.025 175.510 -0.044 0.000 1.075 120 N CA 0.167 53.163 53.050 -0.089 0.000 0.889 120 N CB 0.503 38.984 38.487 -0.009 0.000 0.999 120 N HN -0.076 nan 8.380 nan 0.000 0.464 121 V N 1.652 121.574 119.914 0.013 0.000 2.572 121 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 121 V C 0.311 176.439 176.094 0.056 0.000 1.039 121 V CA 0.105 62.436 62.300 0.052 0.000 1.055 121 V CB 0.961 32.839 31.823 0.092 0.000 0.969 121 V HN 0.154 nan 8.190 nan 0.000 0.482 122 T N 7.530 122.114 114.554 0.050 0.000 2.771 122 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 122 T C -2.351 172.370 174.700 0.035 0.000 0.982 122 T CA -1.003 61.097 62.100 0.001 0.000 0.978 122 T CB 1.566 70.408 68.868 -0.044 0.000 0.930 122 T HN 0.481 nan 8.240 nan 0.000 0.447 123 P HA 0.281 nan 4.420 nan 0.000 0.272 123 P C -2.569 174.641 177.300 -0.149 0.000 1.230 123 P CA -1.397 61.601 63.100 -0.170 0.000 0.788 123 P CB -0.321 31.245 31.700 -0.223 0.000 0.949 124 P HA 0.099 nan 4.420 nan 0.000 0.268 124 P C -2.234 174.982 177.300 -0.140 0.000 1.205 124 P CA -0.915 62.115 63.100 -0.116 0.000 0.771 124 P CB -0.766 30.869 31.700 -0.107 0.000 0.858 125 P HA 0.079 nan 4.420 nan 0.000 0.271 125 P C -0.143 177.084 177.300 -0.122 0.000 1.218 125 P CA 0.094 63.093 63.100 -0.169 0.000 0.780 125 P CB 0.761 32.367 31.700 -0.158 0.000 0.901 126 I N 2.086 122.576 120.570 -0.135 0.000 2.496 126 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 126 I C 0.546 176.684 176.117 0.035 0.000 1.080 126 I CA -0.133 61.145 61.300 -0.036 0.000 1.404 126 I CB 0.474 38.476 38.000 0.003 0.000 1.403 126 I HN 0.268 nan 8.210 nan 0.000 0.539 127 E N 5.840 126.070 120.200 0.049 0.000 2.232 127 E HA 0.180 4.530 4.350 -0.000 0.000 0.265 127 E C 0.394 176.842 176.600 -0.253 0.000 1.001 127 E CA -0.486 55.859 56.400 -0.091 0.000 0.870 127 E CB 1.175 30.840 29.700 -0.058 0.000 1.175 127 E HN 0.591 nan 8.360 nan 0.000 0.407 128 E N 0.349 120.172 120.200 -0.627 0.000 2.267 128 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 128 E C 1.502 177.933 176.600 -0.281 0.000 0.998 128 E CA 1.353 57.217 56.400 -0.894 0.000 0.830 128 E CB 0.041 29.336 29.700 -0.676 0.000 0.751 128 E HN 0.407 nan 8.360 nan 0.000 0.491 129 S N 0.062 115.684 115.700 -0.130 0.000 2.561 129 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 129 S C 0.853 175.486 174.600 0.054 0.000 0.977 129 S CA -0.047 58.135 58.200 -0.031 0.000 0.926 129 S CB -0.187 62.992 63.200 -0.035 0.000 0.769 129 S HN 0.251 nan 8.310 nan 0.000 0.533 130 H N 3.213 122.306 119.070 0.039 0.000 2.848 130 H HA 0.167 4.723 4.556 -0.000 0.000 0.341 130 H C -1.879 173.533 175.328 0.140 0.000 1.060 130 H CA -1.145 54.978 56.048 0.126 0.000 1.444 130 H CB 1.168 31.054 29.762 0.206 0.000 1.446 130 H HN 0.026 nan 8.280 nan 0.000 0.583 131 P HA -0.144 nan 4.420 nan 0.000 0.218 131 P C 0.037 177.261 177.300 -0.126 0.000 1.146 131 P CA 1.490 64.518 63.100 -0.119 0.000 0.813 131 P CB 0.001 31.539 31.700 -0.270 0.000 0.778 132 Y N -4.612 115.997 120.300 0.515 0.000 2.584 132 Y HA 0.192 4.742 4.550 -0.000 0.000 0.254 132 Y C 1.863 177.941 175.900 0.296 0.000 1.177 132 Y CA -0.638 57.684 58.100 0.370 0.000 1.216 132 Y CB -0.598 38.071 38.460 0.348 0.000 1.172 132 Y HN -0.082 nan 8.280 nan 0.000 0.529 133 Y N 1.471 121.981 120.300 0.349 0.000 2.114 133 Y HA -0.305 4.244 4.550 -0.000 0.000 0.284 133 Y C 2.540 178.620 175.900 0.301 0.000 1.143 133 Y CA 2.838 61.124 58.100 0.310 0.000 1.135 133 Y CB -0.574 38.027 38.460 0.235 0.000 0.980 133 Y HN 0.230 nan 8.280 nan 0.000 0.499 134 Q N 1.247 121.284 119.800 0.394 0.000 2.014 134 Q HA -0.296 4.044 4.340 -0.000 0.000 0.207 134 Q C 2.013 178.095 176.000 0.136 0.000 0.993 134 Q CA 2.360 58.320 55.803 0.262 0.000 0.850 134 Q CB -1.463 27.403 28.738 0.213 0.000 0.916 134 Q HN 0.834 nan 8.270 nan 0.000 0.417 135 E N -0.482 119.794 120.200 0.127 0.000 2.265 135 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 135 E C 1.954 178.588 176.600 0.057 0.000 0.996 135 E CA 1.206 57.666 56.400 0.100 0.000 0.832 135 E CB -0.319 29.459 29.700 0.131 0.000 0.756 135 E HN 0.710 nan 8.360 nan 0.000 0.491 136 I N -0.150 120.406 120.570 -0.024 0.000 2.270 136 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 136 I C 1.594 177.530 176.117 -0.302 0.000 1.080 136 I CA 0.860 62.037 61.300 -0.204 0.000 1.383 136 I CB -0.171 37.532 38.000 -0.494 0.000 1.097 136 I HN 0.050 nan 8.210 nan 0.000 0.420 137 Y N 0.485 120.681 120.300 -0.172 0.000 2.578 137 Y HA 0.007 4.557 4.550 -0.000 0.000 0.297 137 Y C 1.804 177.701 175.900 -0.005 0.000 1.176 137 Y CA 0.607 58.615 58.100 -0.153 0.000 1.315 137 Y CB -0.628 37.584 38.460 -0.415 0.000 1.031 137 Y HN 0.235 nan 8.280 nan 0.000 0.524 138 N N -0.684 118.087 118.700 0.118 0.000 2.299 138 N HA -0.076 4.664 4.740 -0.000 0.000 0.187 138 N C -0.015 175.546 175.510 0.086 0.000 1.099 138 N CA -0.141 52.975 53.050 0.109 0.000 0.867 138 N CB 0.323 38.870 38.487 0.100 0.000 0.974 138 N HN 0.158 nan 8.380 nan 0.000 0.477 139 D N 1.472 121.930 120.400 0.097 0.000 2.390 139 D HA -0.006 4.634 4.640 -0.000 0.000 0.249 139 D C 0.993 177.286 176.300 -0.012 0.000 1.144 139 D CA 0.071 54.092 54.000 0.034 0.000 0.880 139 D CB 1.107 41.913 40.800 0.010 0.000 1.182 139 D HN 0.063 nan 8.370 nan 0.000 0.451 140 R N 3.620 124.091 120.500 -0.048 0.000 2.159 140 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 140 R C 2.206 178.426 176.300 -0.132 0.000 1.131 140 R CA 1.347 57.412 56.100 -0.058 0.000 0.982 140 R CB 0.028 30.301 30.300 -0.045 0.000 0.868 140 R HN 0.513 nan 8.270 nan 0.000 0.453 141 R N -0.920 119.413 120.500 -0.278 0.000 2.193 141 R HA -0.164 4.175 4.340 -0.000 0.000 0.229 141 R C 0.521 176.539 176.300 -0.470 0.000 1.110 141 R CA 1.454 57.303 56.100 -0.418 0.000 0.988 141 R CB -0.326 29.607 30.300 -0.612 0.000 0.871 141 R HN 0.313 nan 8.270 nan 0.000 0.458 142 Y N 0.699 120.947 120.300 -0.086 0.000 2.468 142 Y HA 0.313 4.863 4.550 -0.000 0.000 0.268 142 Y C 1.255 177.110 175.900 -0.074 0.000 1.177 142 Y CA -0.236 57.801 58.100 -0.106 0.000 1.265 142 Y CB 0.518 38.921 38.460 -0.095 0.000 1.103 142 Y HN 0.006 nan 8.280 nan 0.000 0.522 143 K N -0.123 120.298 120.400 0.035 0.000 2.354 143 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 143 K C 0.916 177.521 176.600 0.009 0.000 1.038 143 K CA 0.707 57.011 56.287 0.029 0.000 1.052 143 K CB 0.642 33.156 32.500 0.023 0.000 0.861 143 K HN 0.197 nan 8.250 nan 0.000 0.535 144 V N -2.016 117.893 119.914 -0.008 0.000 3.085 144 V HA 0.268 4.388 4.120 -0.000 0.000 0.345 144 V C 0.454 176.561 176.094 0.021 0.000 1.397 144 V CA -0.867 61.434 62.300 0.002 0.000 1.165 144 V CB -0.967 30.851 31.823 -0.008 0.000 1.153 144 V HN 0.005 nan 8.190 nan 0.000 0.495 145 C N 2.468 121.777 119.300 0.014 0.000 2.470 145 C HA 0.344 4.804 4.460 -0.000 0.000 0.350 145 C C 1.841 176.886 174.990 0.092 0.000 1.341 145 C CA 0.675 59.725 59.018 0.054 0.000 2.440 145 C CB 1.136 28.794 27.740 -0.136 0.000 2.295 145 C HN 0.818 nan 8.230 nan 0.000 0.645 146 D N -0.195 120.331 120.400 0.209 0.000 2.336 146 D HA 0.060 4.700 4.640 -0.000 0.000 0.229 146 D C -0.061 176.335 176.300 0.161 0.000 1.061 146 D CA 0.446 54.562 54.000 0.193 0.000 0.875 146 D CB -0.249 40.697 40.800 0.244 0.000 0.904 146 D HN 0.187 nan 8.370 nan 0.000 0.525 147 V N 0.459 120.424 119.914 0.084 0.000 2.686 147 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 147 V C -2.394 173.665 176.094 -0.058 0.000 1.065 147 V CA -1.983 60.326 62.300 0.016 0.000 0.894 147 V CB 2.394 34.210 31.823 -0.013 0.000 1.004 147 V HN -0.148 nan 8.190 nan 0.000 0.424 148 P HA 0.050 nan 4.420 nan 0.000 0.266 148 P C 0.762 178.033 177.300 -0.048 0.000 1.193 148 P CA -0.119 62.965 63.100 -0.026 0.000 0.770 148 P CB 0.617 32.309 31.700 -0.012 0.000 0.836 149 L N 3.800 125.014 121.223 -0.015 0.000 2.021 149 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 149 L C 1.743 178.606 176.870 -0.012 0.000 1.074 149 L CA 2.193 57.041 54.840 0.014 0.000 0.760 149 L CB -1.157 40.938 42.059 0.060 0.000 0.889 149 L HN 0.483 nan 8.230 nan 0.000 0.433 150 D N -1.562 118.822 120.400 -0.028 0.000 2.263 150 D HA -0.256 4.384 4.640 -0.000 0.000 0.208 150 D C 1.669 177.923 176.300 -0.077 0.000 0.971 150 D CA 1.228 55.194 54.000 -0.056 0.000 0.867 150 D CB -0.295 40.481 40.800 -0.040 0.000 0.929 150 D HN 0.611 nan 8.370 nan 0.000 0.492 151 Q N -0.142 119.615 119.800 -0.071 0.000 2.356 151 Q HA 0.241 4.581 4.340 -0.000 0.000 0.205 151 Q C 0.667 176.602 176.000 -0.107 0.000 0.901 151 Q CA -0.281 55.478 55.803 -0.074 0.000 0.938 151 Q CB 0.794 29.506 28.738 -0.044 0.000 1.081 151 Q HN 0.303 nan 8.270 nan 0.000 0.517 152 L N 3.205 124.341 121.223 -0.145 0.000 2.483 152 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 152 L C -1.788 174.977 176.870 -0.174 0.000 1.220 152 L CA -1.568 53.148 54.840 -0.207 0.000 0.833 152 L CB -0.092 41.858 42.059 -0.182 0.000 1.102 152 L HN 0.002 nan 8.230 nan 0.000 0.490 153 P HA 0.076 nan 4.420 nan 0.000 0.272 153 P C -0.495 176.490 177.300 -0.525 0.000 1.223 153 P CA -0.351 62.571 63.100 -0.297 0.000 0.784 153 P CB 0.954 32.520 31.700 -0.224 0.000 0.923 154 R N 0.031 120.180 120.500 -0.585 0.000 2.437 154 R HA 0.249 4.589 4.340 -0.000 0.000 0.257 154 R C 0.139 175.801 176.300 -1.063 0.000 0.927 154 R CA 0.162 55.822 56.100 -0.733 0.000 1.078 154 R CB -0.023 30.051 30.300 -0.376 0.000 1.161 154 R HN 0.754 nan 8.270 nan 0.000 0.529 155 S N -1.484 113.694 115.700 -0.870 0.000 2.614 155 S HA 0.429 4.899 4.470 -0.000 0.000 0.280 155 S C -1.494 172.903 174.600 -0.338 0.000 1.111 155 S CA -1.125 56.736 58.200 -0.565 0.000 0.847 155 S CB 1.594 64.590 63.200 -0.339 0.000 1.079 155 S HN 0.025 nan 8.310 nan 0.000 0.452 156 E N 0.969 121.028 120.200 -0.235 0.000 2.308 156 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 156 E C -0.770 175.731 176.600 -0.165 0.000 0.890 156 E CA -0.912 55.389 56.400 -0.166 0.000 0.754 156 E CB 2.362 32.002 29.700 -0.100 0.000 1.207 156 E HN 0.848 nan 8.360 nan 0.000 0.426 157 S N 1.467 117.080 115.700 -0.145 0.000 2.669 157 S HA 0.200 4.670 4.470 -0.000 0.000 0.270 157 S C 0.909 175.413 174.600 -0.161 0.000 1.225 157 S CA -0.675 57.438 58.200 -0.145 0.000 0.991 157 S CB 1.007 64.107 63.200 -0.167 0.000 0.987 157 S HN 0.539 nan 8.310 nan 0.000 0.552 158 L N 1.078 122.217 121.223 -0.140 0.000 2.131 158 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 158 L C 2.512 179.279 176.870 -0.173 0.000 1.092 158 L CA 1.888 56.685 54.840 -0.071 0.000 0.759 158 L CB -0.876 41.244 42.059 0.103 0.000 0.903 158 L HN 0.961 nan 8.230 nan 0.000 0.435 159 K N -0.803 119.258 120.400 -0.565 0.000 2.057 159 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 159 K C 1.705 178.155 176.600 -0.250 0.000 1.049 159 K CA 1.715 57.578 56.287 -0.707 0.000 0.931 159 K CB -0.139 31.750 32.500 -1.018 0.000 0.714 159 K HN 0.353 nan 8.250 nan 0.000 0.440 160 D N 0.392 120.675 120.400 -0.197 0.000 2.123 160 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 160 D C 1.991 178.264 176.300 -0.045 0.000 0.992 160 D CA 1.122 55.065 54.000 -0.096 0.000 0.833 160 D CB -0.189 40.559 40.800 -0.086 0.000 0.954 160 D HN 0.060 nan 8.370 nan 0.000 0.455 161 V N 1.239 121.124 119.914 -0.048 0.000 2.287 161 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 161 V C 2.523 178.601 176.094 -0.026 0.000 1.053 161 V CA 1.156 63.446 62.300 -0.017 0.000 1.027 161 V CB -0.499 31.317 31.823 -0.013 0.000 0.646 161 V HN 0.139 nan 8.190 nan 0.000 0.447 162 L N 0.408 121.627 121.223 -0.007 0.000 2.083 162 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 162 L C 2.414 179.268 176.870 -0.027 0.000 1.083 162 L CA 1.863 56.702 54.840 -0.001 0.000 0.752 162 L CB -0.815 41.295 42.059 0.085 0.000 0.899 162 L HN 0.414 nan 8.230 nan 0.000 0.433 163 E N -0.391 119.799 120.200 -0.018 0.000 2.153 163 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 163 E C 1.907 178.499 176.600 -0.014 0.000 0.988 163 E CA 1.394 57.787 56.400 -0.011 0.000 0.811 163 E CB -0.062 29.635 29.700 -0.004 0.000 0.746 163 E HN 0.602 nan 8.360 nan 0.000 0.466 164 R N 0.253 120.732 120.500 -0.035 0.000 2.290 164 R HA 0.138 4.477 4.340 -0.000 0.000 0.197 164 R C 1.907 178.088 176.300 -0.198 0.000 0.913 164 R CA 0.275 56.319 56.100 -0.093 0.000 1.040 164 R CB -0.494 29.755 30.300 -0.086 0.000 0.992 164 R HN 0.116 nan 8.270 nan 0.000 0.500 165 L N -0.245 120.897 121.223 -0.136 0.000 2.253 165 L HA 0.204 4.543 4.340 -0.000 0.000 0.205 165 L C 1.685 178.554 176.870 -0.002 0.000 1.078 165 L CA 0.500 55.278 54.840 -0.104 0.000 0.805 165 L CB -0.126 41.881 42.059 -0.086 0.000 0.963 165 L HN 0.247 nan 8.230 nan 0.000 0.459 166 L N 1.187 122.385 121.223 -0.041 0.000 2.013 166 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 166 L C -0.664 176.228 176.870 0.037 0.000 1.073 166 L CA 2.232 57.043 54.840 -0.047 0.000 0.753 166 L CB -1.622 40.341 42.059 -0.160 0.000 0.890 166 L HN 0.141 nan 8.230 nan 0.000 0.432 167 P HA -0.212 nan 4.420 nan 0.000 0.216 167 P C 1.254 178.574 177.300 0.034 0.000 1.150 167 P CA 1.419 64.534 63.100 0.025 0.000 0.837 167 P CB -0.228 31.489 31.700 0.028 0.000 0.786 168 Y N -0.800 119.450 120.300 -0.082 0.000 2.200 168 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 168 Y C 2.342 178.166 175.900 -0.126 0.000 1.137 168 Y CA 1.244 59.276 58.100 -0.114 0.000 1.163 168 Y CB -0.893 37.476 38.460 -0.152 0.000 0.988 168 Y HN 0.037 nan 8.280 nan 0.000 0.518 169 W N 1.336 122.539 121.300 -0.162 0.000 2.354 169 W HA -0.255 4.405 4.660 -0.000 0.000 0.315 169 W C 1.509 177.878 176.519 -0.251 0.000 1.206 169 W CA 1.974 59.168 57.345 -0.251 0.000 1.290 169 W CB -0.764 28.605 29.460 -0.151 0.000 1.152 169 W HN 0.115 nan 8.180 nan 0.000 0.489 170 N N 0.806 119.361 118.700 -0.240 0.000 2.120 170 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 170 N C 1.567 176.872 175.510 -0.342 0.000 1.024 170 N CA 2.170 55.036 53.050 -0.307 0.000 0.852 170 N CB -0.647 37.811 38.487 -0.048 0.000 1.003 170 N HN 0.461 nan 8.380 nan 0.000 0.424 171 E N -0.097 119.939 120.200 -0.273 0.000 2.230 171 E HA 0.078 4.428 4.350 -0.000 0.000 0.192 171 E C 1.544 177.956 176.600 -0.314 0.000 0.987 171 E CA 0.511 56.768 56.400 -0.237 0.000 0.841 171 E CB 0.309 29.929 29.700 -0.134 0.000 0.783 171 E HN 0.282 nan 8.360 nan 0.000 0.481 172 R N -0.731 119.469 120.500 -0.498 0.000 2.435 172 R HA 0.282 4.622 4.340 -0.000 0.000 0.221 172 R C 1.862 177.757 176.300 -0.676 0.000 0.885 172 R CA 0.081 55.864 56.100 -0.529 0.000 1.018 172 R CB 0.626 30.546 30.300 -0.634 0.000 1.259 172 R HN 0.073 nan 8.270 nan 0.000 0.597 173 I N 0.190 120.186 120.570 -0.957 0.000 2.899 173 I HA 0.088 4.258 4.170 -0.000 0.000 0.257 173 I C 2.377 177.931 176.117 -0.939 0.000 1.115 173 I CA 0.614 61.270 61.300 -1.075 0.000 1.451 173 I CB -0.243 37.068 38.000 -1.148 0.000 1.251 173 I HN 0.020 nan 8.210 nan 0.000 0.456 174 A N 1.923 123.947 122.820 -1.328 0.000 1.917 174 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 174 A C -0.108 177.128 177.584 -0.580 0.000 1.182 174 A CA 2.039 53.400 52.037 -1.127 0.000 0.633 174 A CB -1.980 16.346 19.000 -1.122 0.000 0.819 174 A HN 0.267 nan 8.150 nan 0.000 0.448 175 P HA -0.139 nan 4.420 nan 0.000 0.216 175 P C 1.196 178.357 177.300 -0.232 0.000 1.150 175 P CA 1.218 64.149 63.100 -0.283 0.000 0.837 175 P CB -0.010 31.557 31.700 -0.222 0.000 0.786 176 E N -0.595 119.472 120.200 -0.222 0.000 2.106 176 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 176 E C 2.118 178.634 176.600 -0.139 0.000 0.984 176 E CA 0.908 57.239 56.400 -0.116 0.000 0.806 176 E CB -1.060 28.634 29.700 -0.010 0.000 0.750 176 E HN 0.125 nan 8.360 nan 0.000 0.458 177 V N 1.797 121.570 119.914 -0.234 0.000 2.343 177 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 177 V C 2.483 178.273 176.094 -0.507 0.000 1.051 177 V CA 1.285 63.433 62.300 -0.253 0.000 1.036 177 V CB -0.500 31.177 31.823 -0.243 0.000 0.654 177 V HN 0.211 nan 8.190 nan 0.000 0.451 178 L N -0.554 120.361 121.223 -0.514 0.000 2.362 178 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 178 L C 2.341 179.047 176.870 -0.273 0.000 1.134 178 L CA 1.110 55.613 54.840 -0.563 0.000 0.807 178 L CB -0.377 41.486 42.059 -0.326 0.000 0.927 178 L HN 0.265 nan 8.230 nan 0.000 0.447 179 R N -0.255 120.144 120.500 -0.168 0.000 2.320 179 R HA 0.122 4.462 4.340 -0.000 0.000 0.211 179 R C 1.255 177.564 176.300 0.016 0.000 0.931 179 R CA 0.538 56.608 56.100 -0.050 0.000 1.071 179 R CB 0.214 30.490 30.300 -0.041 0.000 1.025 179 R HN 0.351 nan 8.270 nan 0.000 0.495 180 G N 1.375 110.196 108.800 0.034 0.000 2.143 180 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 180 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 180 G C -0.173 174.791 174.900 0.107 0.000 0.991 180 G CA -0.052 45.141 45.100 0.155 0.000 0.689 180 G HN 0.073 nan 8.290 nan 0.000 0.522 181 K N 0.780 121.221 120.400 0.069 0.000 2.237 181 K HA 0.462 4.782 4.320 -0.000 0.000 0.270 181 K C 0.407 177.087 176.600 0.133 0.000 1.015 181 K CA -0.045 56.296 56.287 0.090 0.000 0.949 181 K CB 0.720 33.267 32.500 0.080 0.000 0.976 181 K HN 0.120 nan 8.250 nan 0.000 0.472 182 T N 3.595 118.240 114.554 0.150 0.000 2.727 182 T HA 0.346 4.696 4.350 -0.000 0.000 0.298 182 T C 0.305 175.235 174.700 0.383 0.000 0.942 182 T CA -0.541 61.686 62.100 0.211 0.000 0.997 182 T CB 0.158 69.070 68.868 0.074 0.000 0.917 182 T HN 0.176 nan 8.240 nan 0.000 0.487 183 I N 3.850 124.674 120.570 0.425 0.000 2.562 183 I HA 0.510 4.680 4.170 -0.000 0.000 0.301 183 I C -0.282 176.101 176.117 0.443 0.000 1.003 183 I CA -1.384 60.176 61.300 0.434 0.000 1.127 183 I CB 1.639 39.851 38.000 0.353 0.000 1.304 183 I HN 0.428 nan 8.210 nan 0.000 0.446 184 L N 7.019 128.333 121.223 0.151 0.000 2.356 184 L HA 0.599 4.939 4.340 -0.000 0.000 0.277 184 L C -0.975 175.901 176.870 0.010 0.000 0.996 184 L CA -0.071 54.684 54.840 -0.141 0.000 0.822 184 L CB 1.238 42.759 42.059 -0.896 0.000 1.256 184 L HN 0.390 nan 8.230 nan 0.000 0.413 185 I N 4.125 124.724 120.570 0.048 0.000 2.359 185 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 185 I C -0.101 176.006 176.117 -0.016 0.000 1.018 185 I CA -0.312 61.042 61.300 0.090 0.000 1.173 185 I CB 1.609 39.682 38.000 0.122 0.000 1.326 185 I HN 0.639 nan 8.210 nan 0.000 0.462 186 S N 5.527 121.193 115.700 -0.057 0.000 2.404 186 S HA 0.764 5.233 4.470 -0.000 0.000 0.309 186 S C 0.022 174.528 174.600 -0.156 0.000 1.076 186 S CA -0.186 57.936 58.200 -0.130 0.000 1.095 186 S CB 0.374 63.471 63.200 -0.172 0.000 0.972 186 S HN 0.745 nan 8.310 nan 0.000 0.484 187 A N 4.898 127.605 122.820 -0.189 0.000 3.891 187 A HA 0.756 5.076 4.320 -0.000 0.000 0.173 187 A C -0.619 176.650 177.584 -0.525 0.000 0.735 187 A CA -0.560 51.328 52.037 -0.249 0.000 0.892 187 A CB 0.630 19.610 19.000 -0.033 0.000 1.601 187 A HN 0.815 nan 8.150 nan 0.000 0.796 188 H N -2.072 116.975 119.070 -0.037 0.000 2.908 188 H HA 0.425 4.981 4.556 -0.000 0.000 0.350 188 H C 1.326 176.658 175.328 0.006 0.000 1.217 188 H CA -0.204 55.833 56.048 -0.017 0.000 1.168 188 H CB 1.325 31.073 29.762 -0.022 0.000 1.891 188 H HN 0.759 nan 8.280 nan 0.000 0.566 189 G N 0.415 109.313 108.800 0.162 0.000 2.514 189 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 189 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 189 G C 1.108 176.068 174.900 0.101 0.000 1.198 189 G CA 0.777 45.949 45.100 0.120 0.000 0.780 189 G HN 0.514 nan 8.290 nan 0.000 0.565 190 N N 0.794 119.557 118.700 0.106 0.000 2.300 190 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 190 N C 2.635 178.170 175.510 0.041 0.000 1.016 190 N CA 1.387 54.474 53.050 0.063 0.000 0.876 190 N CB -0.251 38.251 38.487 0.025 0.000 0.979 190 N HN 0.456 nan 8.380 nan 0.000 0.432 191 S N 0.082 115.814 115.700 0.053 0.000 2.402 191 S HA 0.013 4.483 4.470 -0.000 0.000 0.229 191 S C 2.123 176.726 174.600 0.006 0.000 1.021 191 S CA 0.886 59.103 58.200 0.027 0.000 0.974 191 S CB -0.337 62.888 63.200 0.041 0.000 0.800 191 S HN 0.082 nan 8.310 nan 0.000 0.484 192 S N 1.959 117.666 115.700 0.013 0.000 2.371 192 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 192 S C 2.028 176.592 174.600 -0.060 0.000 1.029 192 S CA 0.797 58.977 58.200 -0.032 0.000 0.978 192 S CB -0.260 62.924 63.200 -0.027 0.000 0.833 192 S HN 0.524 nan 8.310 nan 0.000 0.466 193 R N 1.227 121.713 120.500 -0.024 0.000 2.096 193 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 193 R C 2.543 178.830 176.300 -0.021 0.000 1.127 193 R CA 1.242 57.326 56.100 -0.028 0.000 0.968 193 R CB -0.469 29.847 30.300 0.026 0.000 0.861 193 R HN 0.399 nan 8.270 nan 0.000 0.440 194 A N 1.131 123.952 122.820 0.002 0.000 1.902 194 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 194 A C 2.057 179.625 177.584 -0.026 0.000 1.181 194 A CA 1.098 53.149 52.037 0.024 0.000 0.623 194 A CB -0.454 18.563 19.000 0.029 0.000 0.818 194 A HN 0.231 nan 8.150 nan 0.000 0.443 195 L N -0.232 120.939 121.223 -0.086 0.000 2.056 195 L HA -0.053 4.286 4.340 -0.000 0.000 0.207 195 L C 2.265 179.023 176.870 -0.186 0.000 1.078 195 L CA 1.545 56.278 54.840 -0.178 0.000 0.749 195 L CB -0.517 41.398 42.059 -0.240 0.000 0.901 195 L HN 0.400 nan 8.230 nan 0.000 0.433 196 L N -0.501 120.622 121.223 -0.167 0.000 2.083 196 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 196 L C 2.639 179.441 176.870 -0.113 0.000 1.083 196 L CA 1.596 56.333 54.840 -0.172 0.000 0.752 196 L CB -0.653 41.262 42.059 -0.239 0.000 0.899 196 L HN 0.333 nan 8.230 nan 0.000 0.433 197 K N -0.447 119.906 120.400 -0.078 0.000 2.063 197 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 197 K C 2.186 178.743 176.600 -0.071 0.000 1.048 197 K CA 1.896 58.139 56.287 -0.072 0.000 0.928 197 K CB -0.104 32.352 32.500 -0.073 0.000 0.713 197 K HN 0.304 nan 8.250 nan 0.000 0.442 198 H N 0.525 119.510 119.070 -0.142 0.000 2.276 198 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 198 H C 1.928 177.167 175.328 -0.149 0.000 1.073 198 H CA 1.998 57.962 56.048 -0.140 0.000 1.311 198 H CB -0.232 29.432 29.762 -0.164 0.000 1.379 198 H HN 0.118 nan 8.280 nan 0.000 0.494 199 L N 0.050 121.101 121.223 -0.286 0.000 2.131 199 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 199 L C 1.856 178.605 176.870 -0.202 0.000 1.092 199 L CA 1.604 56.263 54.840 -0.301 0.000 0.759 199 L CB -0.291 41.600 42.059 -0.280 0.000 0.903 199 L HN 0.451 nan 8.230 nan 0.000 0.435 200 E N -0.300 119.812 120.200 -0.148 0.000 2.479 200 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 200 E C 1.097 177.639 176.600 -0.097 0.000 1.049 200 E CA 0.407 56.753 56.400 -0.090 0.000 0.870 200 E CB 0.343 30.023 29.700 -0.032 0.000 0.944 200 E HN 0.488 nan 8.360 nan 0.000 0.492 201 G N 2.410 111.127 108.800 -0.138 0.000 2.273 201 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 201 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 201 G C 0.156 175.000 174.900 -0.093 0.000 1.047 201 G CA 0.023 45.050 45.100 -0.122 0.000 0.869 201 G HN 0.229 nan 8.290 nan 0.000 0.502 202 I N 1.602 122.117 120.570 -0.093 0.000 2.496 202 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 202 I C 1.516 177.561 176.117 -0.119 0.000 1.080 202 I CA 0.138 61.389 61.300 -0.080 0.000 1.404 202 I CB 0.996 38.961 38.000 -0.058 0.000 1.403 202 I HN 0.443 nan 8.210 nan 0.000 0.539 203 S N 3.468 119.110 115.700 -0.098 0.000 2.584 203 S HA 0.029 4.499 4.470 -0.000 0.000 0.270 203 S C 0.709 175.209 174.600 -0.168 0.000 1.346 203 S CA -0.605 57.526 58.200 -0.115 0.000 1.018 203 S CB 0.937 64.097 63.200 -0.066 0.000 0.899 203 S HN 0.584 nan 8.310 nan 0.000 0.542 204 D N 1.662 121.941 120.400 -0.201 0.000 2.182 204 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 204 D C 2.306 178.567 176.300 -0.065 0.000 0.986 204 D CA 1.926 55.786 54.000 -0.233 0.000 0.847 204 D CB -0.706 40.043 40.800 -0.085 0.000 0.942 204 D HN 0.893 nan 8.370 nan 0.000 0.467 205 E N 1.103 121.282 120.200 -0.035 0.000 2.076 205 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 205 E C 1.663 178.264 176.600 0.001 0.000 0.979 205 E CA 1.048 57.448 56.400 -0.000 0.000 0.807 205 E CB -0.555 29.146 29.700 0.002 0.000 0.761 205 E HN 0.161 nan 8.360 nan 0.000 0.454 206 D N -0.231 120.160 120.400 -0.015 0.000 2.269 206 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 206 D C 1.738 178.044 176.300 0.010 0.000 0.963 206 D CA 0.577 54.576 54.000 -0.001 0.000 0.864 206 D CB 0.018 40.812 40.800 -0.008 0.000 0.936 206 D HN 0.372 nan 8.370 nan 0.000 0.505 207 I N 1.183 121.748 120.570 -0.009 0.000 2.614 207 I HA -0.132 4.038 4.170 -0.000 0.000 0.258 207 I C 1.949 178.098 176.117 0.054 0.000 1.189 207 I CA 0.458 61.764 61.300 0.011 0.000 1.462 207 I CB -0.154 37.830 38.000 -0.027 0.000 1.092 207 I HN -0.070 nan 8.210 nan 0.000 0.442 208 I N 0.416 121.021 120.570 0.058 0.000 2.567 208 I HA -0.265 3.905 4.170 -0.000 0.000 0.257 208 I C 1.307 177.470 176.117 0.077 0.000 1.184 208 I CA 1.226 62.572 61.300 0.077 0.000 1.451 208 I CB -0.258 37.783 38.000 0.069 0.000 1.089 208 I HN 0.289 nan 8.210 nan 0.000 0.441 209 N N 0.728 119.469 118.700 0.068 0.000 2.336 209 N HA 0.134 4.874 4.740 -0.000 0.000 0.189 209 N C -0.037 175.530 175.510 0.094 0.000 1.113 209 N CA 0.245 53.338 53.050 0.072 0.000 0.858 209 N CB 0.565 39.086 38.487 0.058 0.000 0.970 209 N HN 0.196 nan 8.380 nan 0.000 0.471 210 I N 1.617 122.250 120.570 0.105 0.000 2.325 210 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 210 I C 0.259 176.458 176.117 0.136 0.000 1.019 210 I CA 0.163 61.548 61.300 0.142 0.000 1.302 210 I CB 0.695 38.774 38.000 0.132 0.000 1.401 210 I HN -0.270 nan 8.210 nan 0.000 0.485 211 T N 7.616 122.264 114.554 0.156 0.000 2.861 211 T HA 0.647 4.997 4.350 -0.000 0.000 0.287 211 T C -0.147 174.637 174.700 0.141 0.000 1.003 211 T CA -0.511 61.664 62.100 0.126 0.000 0.977 211 T CB 1.832 70.752 68.868 0.087 0.000 0.996 211 T HN 0.248 nan 8.240 nan 0.000 0.448 212 L N 5.319 126.614 121.223 0.121 0.000 2.322 212 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 212 L C -2.111 174.782 176.870 0.039 0.000 1.014 212 L CA -2.172 52.744 54.840 0.127 0.000 0.815 212 L CB 1.831 43.985 42.059 0.158 0.000 1.247 212 L HN 0.373 nan 8.230 nan 0.000 0.421 213 P HA 0.212 nan 4.420 nan 0.000 0.281 213 P C -0.563 176.732 177.300 -0.009 0.000 1.264 213 P CA -0.422 62.647 63.100 -0.051 0.000 0.824 213 P CB 1.220 32.837 31.700 -0.138 0.000 1.092 214 T N -3.598 110.954 114.554 -0.004 0.000 2.899 214 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 214 T C 1.085 175.782 174.700 -0.004 0.000 1.033 214 T CA 0.291 62.391 62.100 0.001 0.000 1.084 214 T CB -0.411 68.459 68.868 0.003 0.000 0.979 214 T HN 0.824 nan 8.240 nan 0.000 0.532 215 G N 0.797 109.594 108.800 -0.006 0.000 2.323 215 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.292 215 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.292 215 G C -0.124 174.785 174.900 0.014 0.000 1.040 215 G CA 0.070 45.168 45.100 -0.003 0.000 0.942 215 G HN 1.193 nan 8.290 nan 0.000 0.506 216 V N 0.549 120.487 119.914 0.040 0.000 2.482 216 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 216 V C -2.012 174.160 176.094 0.131 0.000 1.026 216 V CA -1.787 60.563 62.300 0.085 0.000 0.856 216 V CB 2.406 34.281 31.823 0.086 0.000 1.001 216 V HN 0.131 nan 8.190 nan 0.000 0.424 217 P HA 0.270 nan 4.420 nan 0.000 0.268 217 P C -0.627 176.738 177.300 0.108 0.000 1.204 217 P CA 0.215 63.352 63.100 0.063 0.000 0.768 217 P CB 0.472 32.180 31.700 0.014 0.000 0.842 218 I N 4.040 124.641 120.570 0.052 0.000 2.330 218 I HA 0.251 4.420 4.170 -0.000 0.000 0.289 218 I C 0.027 176.134 176.117 -0.017 0.000 1.001 218 I CA -0.675 60.615 61.300 -0.016 0.000 1.193 218 I CB 0.750 38.711 38.000 -0.065 0.000 1.345 218 I HN 0.048 nan 8.210 nan 0.000 0.461 219 L N 7.073 128.285 121.223 -0.017 0.000 2.276 219 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 219 L C -0.679 176.206 176.870 0.025 0.000 1.061 219 L CA -0.585 54.274 54.840 0.032 0.000 0.807 219 L CB 1.200 43.290 42.059 0.052 0.000 1.177 219 L HN 0.420 nan 8.230 nan 0.000 0.429 220 L N 3.212 124.471 121.223 0.059 0.000 2.464 220 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 220 L C -0.758 176.164 176.870 0.087 0.000 0.965 220 L CA -0.105 54.766 54.840 0.052 0.000 0.833 220 L CB 2.243 44.318 42.059 0.026 0.000 1.296 220 L HN 0.647 nan 8.230 nan 0.000 0.405 221 E N 4.640 124.882 120.200 0.069 0.000 2.171 221 E HA 0.645 4.995 4.350 -0.000 0.000 0.271 221 E C -1.669 174.986 176.600 0.091 0.000 0.916 221 E CA -0.610 55.841 56.400 0.085 0.000 0.774 221 E CB 1.268 30.997 29.700 0.048 0.000 1.128 221 E HN 0.670 nan 8.360 nan 0.000 0.403 222 L N 3.140 124.454 121.223 0.153 0.000 2.333 222 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 222 L C -0.087 176.895 176.870 0.187 0.000 1.010 222 L CA -1.149 53.799 54.840 0.180 0.000 0.818 222 L CB 1.551 43.769 42.059 0.265 0.000 1.306 222 L HN 0.674 nan 8.230 nan 0.000 0.430 223 D N -0.581 119.908 120.400 0.149 0.000 2.511 223 D HA 0.113 4.753 4.640 -0.000 0.000 0.276 223 D C 0.591 177.025 176.300 0.225 0.000 1.220 223 D CA -0.536 53.529 54.000 0.110 0.000 1.077 223 D CB 0.428 41.262 40.800 0.056 0.000 1.126 223 D HN 0.556 nan 8.370 nan 0.000 0.583 224 E N -0.908 119.392 120.200 0.165 0.000 2.333 224 E HA -0.119 4.230 4.350 -0.000 0.000 0.198 224 E C 0.616 177.321 176.600 0.174 0.000 1.007 224 E CA 0.907 57.447 56.400 0.233 0.000 0.845 224 E CB -0.507 29.269 29.700 0.127 0.000 0.766 224 E HN 0.297 nan 8.360 nan 0.000 0.507 225 N N 0.640 119.416 118.700 0.127 0.000 2.268 225 N HA 0.164 4.903 4.740 -0.000 0.000 0.204 225 N C -0.107 175.470 175.510 0.111 0.000 1.124 225 N CA 0.085 53.190 53.050 0.093 0.000 0.838 225 N CB 0.480 39.003 38.487 0.061 0.000 0.994 225 N HN 0.107 nan 8.380 nan 0.000 0.489 226 L N -0.009 121.308 121.223 0.156 0.000 3.717 226 L HA -0.260 4.079 4.340 -0.000 0.000 0.411 226 L C -0.565 176.398 176.870 0.155 0.000 1.233 226 L CA 0.729 55.687 54.840 0.198 0.000 0.917 226 L CB -0.963 41.231 42.059 0.226 0.000 1.902 226 L HN 0.113 nan 8.230 nan 0.000 0.894 227 R N 0.233 120.786 120.500 0.088 0.000 2.778 227 R HA 0.769 5.109 4.340 -0.000 0.000 0.277 227 R C 0.286 176.597 176.300 0.019 0.000 0.977 227 R CA -0.244 55.861 56.100 0.008 0.000 0.950 227 R CB 1.211 31.497 30.300 -0.025 0.000 1.165 227 R HN 0.156 nan 8.270 nan 0.000 0.474 228 A N 1.613 124.422 122.820 -0.019 0.000 2.546 228 A HA 0.091 4.411 4.320 -0.000 0.000 0.243 228 A C 1.156 178.739 177.584 -0.002 0.000 1.063 228 A CA -0.152 51.882 52.037 -0.007 0.000 0.757 228 A CB 0.154 19.137 19.000 -0.028 0.000 0.991 228 A HN 0.507 nan 8.150 nan 0.000 0.503 229 V N 2.829 122.749 119.914 0.009 0.000 2.591 229 V HA 0.209 4.328 4.120 -0.000 0.000 0.249 229 V C 1.465 177.552 176.094 -0.011 0.000 1.053 229 V CA 1.882 64.182 62.300 0.000 0.000 1.068 229 V CB -0.805 31.019 31.823 0.002 0.000 0.689 229 V HN 1.177 nan 8.190 nan 0.000 0.462 230 G N -1.337 107.454 108.800 -0.015 0.000 2.649 230 G HA2 0.571 4.531 3.960 -0.000 0.000 0.290 230 G HA3 0.571 4.531 3.960 -0.000 0.000 0.290 230 G C -3.288 171.587 174.900 -0.041 0.000 1.426 230 G CA -1.010 44.073 45.100 -0.029 0.000 0.794 230 G HN -0.020 nan 8.290 nan 0.000 0.483 231 P HA 0.149 nan 4.420 nan 0.000 0.268 231 P C 0.015 177.219 177.300 -0.160 0.000 1.208 231 P CA -0.213 62.814 63.100 -0.122 0.000 0.777 231 P CB 0.210 31.800 31.700 -0.182 0.000 0.875 232 H N 0.919 119.903 119.070 -0.143 0.000 2.771 232 H HA 0.210 4.766 4.556 -0.000 0.000 0.364 232 H C -0.562 174.587 175.328 -0.299 0.000 1.133 232 H CA -0.009 55.909 56.048 -0.216 0.000 1.423 232 H CB 0.385 29.979 29.762 -0.280 0.000 1.425 232 H HN 0.424 nan 8.280 nan 0.000 0.606 233 Q N 1.463 121.112 119.800 -0.252 0.000 2.394 233 Q HA 0.400 4.740 4.340 -0.000 0.000 0.273 233 Q C -1.176 174.653 176.000 -0.284 0.000 1.089 233 Q CA -0.741 54.900 55.803 -0.270 0.000 0.812 233 Q CB 2.390 31.073 28.738 -0.092 0.000 1.353 233 Q HN 0.488 nan 8.270 nan 0.000 0.438 234 F N 1.248 121.236 119.950 0.063 0.000 2.408 234 F HA 0.343 4.870 4.527 -0.000 0.000 0.344 234 F C -0.187 175.639 175.800 0.044 0.000 1.112 234 F CA -0.982 57.057 58.000 0.065 0.000 1.096 234 F CB 0.877 39.914 39.000 0.062 0.000 1.129 234 F HN 0.297 nan 8.300 nan 0.000 0.486 235 L N 3.666 125.018 121.223 0.214 0.000 2.265 235 L HA 0.796 5.136 4.340 -0.000 0.000 0.288 235 L C 0.124 177.064 176.870 0.118 0.000 1.058 235 L CA 0.515 55.435 54.840 0.133 0.000 0.809 235 L CB 0.170 42.285 42.059 0.094 0.000 1.179 235 L HN 0.791 nan 8.230 nan 0.000 0.429 236 G N 3.581 112.438 108.800 0.095 0.000 2.325 236 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.285 236 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.285 236 G C -1.425 173.510 174.900 0.057 0.000 1.303 236 G CA -0.519 44.622 45.100 0.068 0.000 0.970 236 G HN 0.648 nan 8.290 nan 0.000 0.490 237 D N 0.892 121.315 120.400 0.038 0.000 2.346 237 D HA 0.156 4.796 4.640 -0.000 0.000 0.260 237 D C 1.533 177.847 176.300 0.024 0.000 1.252 237 D CA -0.189 53.828 54.000 0.028 0.000 0.895 237 D CB 0.957 41.767 40.800 0.017 0.000 1.097 237 D HN 0.339 nan 8.370 nan 0.000 0.489 238 Q N 3.192 123.012 119.800 0.032 0.000 2.135 238 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 238 Q C 1.453 177.456 176.000 0.006 0.000 0.981 238 Q CA 1.389 57.210 55.803 0.031 0.000 0.856 238 Q CB 0.004 28.768 28.738 0.043 0.000 0.902 238 Q HN 0.576 nan 8.270 nan 0.000 0.425 239 E N 0.887 121.090 120.200 0.005 0.000 2.051 239 E HA -0.095 4.254 4.350 -0.000 0.000 0.192 239 E C 1.903 178.494 176.600 -0.016 0.000 0.991 239 E CA 1.370 57.768 56.400 -0.004 0.000 0.799 239 E CB -0.447 29.253 29.700 0.001 0.000 0.748 239 E HN 0.384 nan 8.360 nan 0.000 0.449 240 A N 0.502 123.314 122.820 -0.015 0.000 1.902 240 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 240 A C 2.266 179.821 177.584 -0.048 0.000 1.181 240 A CA 1.246 53.269 52.037 -0.023 0.000 0.623 240 A CB -0.668 18.324 19.000 -0.013 0.000 0.818 240 A HN 0.209 nan 8.150 nan 0.000 0.443 241 I N -0.658 119.874 120.570 -0.062 0.000 2.226 241 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 241 I C 2.628 178.645 176.117 -0.167 0.000 1.100 241 I CA 1.101 62.318 61.300 -0.138 0.000 1.374 241 I CB -0.293 37.614 38.000 -0.156 0.000 1.057 241 I HN 0.292 nan 8.210 nan 0.000 0.413 242 Q N 0.539 120.277 119.800 -0.104 0.000 2.167 242 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 242 Q C 2.421 178.383 176.000 -0.063 0.000 0.970 242 Q CA 1.667 57.420 55.803 -0.082 0.000 0.855 242 Q CB -0.422 28.295 28.738 -0.035 0.000 0.911 242 Q HN 0.564 nan 8.270 nan 0.000 0.438 243 A N 0.784 123.573 122.820 -0.051 0.000 1.930 243 A HA -0.033 4.286 4.320 -0.000 0.000 0.217 243 A C 2.284 179.842 177.584 -0.045 0.000 1.175 243 A CA 1.702 53.717 52.037 -0.037 0.000 0.627 243 A CB -0.534 18.450 19.000 -0.027 0.000 0.815 243 A HN 0.343 nan 8.150 nan 0.000 0.443 244 A N -0.108 122.673 122.820 -0.064 0.000 1.930 244 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 244 A C 2.091 179.632 177.584 -0.071 0.000 1.175 244 A CA 1.378 53.376 52.037 -0.066 0.000 0.627 244 A CB -0.548 18.403 19.000 -0.082 0.000 0.815 244 A HN 0.481 nan 8.150 nan 0.000 0.443 245 I N -0.534 119.975 120.570 -0.102 0.000 2.226 245 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 245 I C 2.543 178.640 176.117 -0.033 0.000 1.100 245 I CA 1.780 63.030 61.300 -0.084 0.000 1.374 245 I CB -0.199 37.732 38.000 -0.116 0.000 1.057 245 I HN 0.368 nan 8.210 nan 0.000 0.413 246 K N 1.425 121.807 120.400 -0.030 0.000 2.097 246 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 246 K C 2.204 178.800 176.600 -0.007 0.000 1.049 246 K CA 1.466 57.747 56.287 -0.011 0.000 0.933 246 K CB -0.005 32.488 32.500 -0.011 0.000 0.717 246 K HN 0.124 nan 8.250 nan 0.000 0.442 247 K N 0.340 120.731 120.400 -0.015 0.000 2.057 247 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 247 K C 1.830 178.426 176.600 -0.005 0.000 1.049 247 K CA 1.376 57.656 56.287 -0.012 0.000 0.931 247 K CB 0.069 32.559 32.500 -0.017 0.000 0.714 247 K HN -0.009 nan 8.250 nan 0.000 0.440 248 V N 1.745 121.658 119.914 -0.002 0.000 2.358 248 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 248 V C 1.958 178.069 176.094 0.029 0.000 1.047 248 V CA 1.955 64.264 62.300 0.015 0.000 1.035 248 V CB -0.445 31.393 31.823 0.025 0.000 0.658 248 V HN 0.395 nan 8.190 nan 0.000 0.452 249 E N 0.047 120.265 120.200 0.029 0.000 2.077 249 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 249 E C 1.832 178.452 176.600 0.033 0.000 0.989 249 E CA 1.447 57.873 56.400 0.042 0.000 0.800 249 E CB -0.234 29.488 29.700 0.036 0.000 0.746 249 E HN 0.569 nan 8.360 nan 0.000 0.452 250 D N 0.700 121.111 120.400 0.017 0.000 2.350 250 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 250 D C 1.638 177.939 176.300 0.003 0.000 0.968 250 D CA 0.649 54.655 54.000 0.011 0.000 0.894 250 D CB -0.118 40.684 40.800 0.003 0.000 0.909 250 D HN 0.242 nan 8.370 nan 0.000 0.520 251 Q N -0.284 119.514 119.800 -0.004 0.000 2.226 251 Q HA -0.035 4.305 4.340 -0.000 0.000 0.204 251 Q C 1.674 177.658 176.000 -0.026 0.000 0.975 251 Q CA 1.186 56.970 55.803 -0.032 0.000 0.866 251 Q CB 0.012 28.718 28.738 -0.054 0.000 0.915 251 Q HN 0.212 nan 8.270 nan 0.000 0.440 252 G N 0.182 108.993 108.800 0.018 0.000 3.523 252 G HA2 0.138 4.098 3.960 -0.000 0.000 0.270 252 G HA3 0.138 4.098 3.960 -0.000 0.000 0.270 252 G C -0.176 174.758 174.900 0.057 0.000 1.134 252 G CA -0.256 44.878 45.100 0.056 0.000 0.825 252 G HN -0.013 nan 8.290 nan 0.000 0.534 253 K N -0.100 120.319 120.400 0.033 0.000 2.267 253 K HA 0.556 4.875 4.320 -0.000 0.000 0.246 253 K C -0.757 175.854 176.600 0.019 0.000 0.954 253 K CA -0.815 55.489 56.287 0.029 0.000 0.824 253 K CB 3.022 35.536 32.500 0.023 0.000 1.167 253 K HN -0.112 nan 8.250 nan 0.000 0.431 254 V N 2.477 122.402 119.914 0.018 0.000 2.583 254 V HA 0.178 4.297 4.120 -0.000 0.000 0.287 254 V C 0.631 176.728 176.094 0.005 0.000 1.051 254 V CA -0.469 61.838 62.300 0.011 0.000 1.010 254 V CB 0.808 32.638 31.823 0.011 0.000 0.988 254 V HN 0.860 nan 8.190 nan 0.000 0.478 255 K N 4.031 124.431 120.400 0.001 0.000 2.485 255 K HA 0.266 4.586 4.320 -0.000 0.000 0.277 255 K C -0.009 176.591 176.600 -0.000 0.000 0.990 255 K CA -0.037 56.250 56.287 -0.001 0.000 0.994 255 K CB 0.102 32.599 32.500 -0.005 0.000 0.906 255 K HN 0.720 nan 8.250 nan 0.000 0.488 256 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 256 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481