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 3nfy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH 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 QAAIKKVED 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 0.000 174.523 174.600 -0.129 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 K N 1.134 121.363 120.400 -0.285 0.000 2.103 3 K HA -0.022 4.295 4.320 -0.005 0.000 0.207 3 K C -0.377 175.887 176.600 -0.559 0.000 1.048 3 K CA 1.559 57.487 56.287 -0.597 0.000 0.930 3 K CB -0.120 31.713 32.500 -1.112 0.000 0.716 3 K HN 0.713 nan 8.250 nan 0.000 0.444 4 Y N 0.504 120.837 120.300 0.054 0.000 2.499 4 Y HA 0.268 4.814 4.550 -0.005 0.000 0.347 4 Y C -0.357 175.600 175.900 0.094 0.000 0.987 4 Y CA -1.403 56.742 58.100 0.074 0.000 1.044 4 Y CB 1.482 39.996 38.460 0.091 0.000 1.245 4 Y HN -0.200 nan 8.280 nan 0.000 0.461 5 K N 3.436 124.000 120.400 0.275 0.000 2.259 5 K HA 0.744 5.061 4.320 -0.005 0.000 0.252 5 K C -1.751 175.015 176.600 0.276 0.000 0.936 5 K CA -0.789 55.642 56.287 0.240 0.000 0.810 5 K CB 2.975 35.600 32.500 0.209 0.000 1.143 5 K HN 0.782 nan 8.250 nan 0.000 0.427 6 L N 3.204 124.585 121.223 0.263 0.000 2.401 6 L HA 0.542 4.879 4.340 -0.005 0.000 0.266 6 L C -1.465 175.548 176.870 0.238 0.000 0.991 6 L CA -1.132 53.869 54.840 0.268 0.000 0.818 6 L CB 1.651 43.856 42.059 0.244 0.000 1.321 6 L HN 0.636 nan 8.230 nan 0.000 0.413 7 I N 5.062 125.785 120.570 0.254 0.000 2.433 7 I HA 0.478 4.645 4.170 -0.005 0.000 0.292 7 I C -0.357 175.799 176.117 0.066 0.000 1.001 7 I CA -0.363 61.026 61.300 0.149 0.000 1.119 7 I CB 1.751 39.851 38.000 0.166 0.000 1.289 7 I HN 0.761 nan 8.210 nan 0.000 0.438 8 M N 7.808 127.421 119.600 0.021 0.000 2.550 8 M HA 0.704 5.181 4.480 -0.005 0.000 0.292 8 M C -1.992 174.288 176.300 -0.032 0.000 1.221 8 M CA -0.598 54.696 55.300 -0.010 0.000 0.873 8 M CB 2.777 35.373 32.600 -0.008 0.000 1.727 8 M HN 0.462 nan 8.290 nan 0.000 0.459 9 L N 1.346 122.534 121.223 -0.058 0.000 2.568 9 L HA 0.727 5.064 4.340 -0.005 0.000 0.257 9 L C -1.927 174.890 176.870 -0.088 0.000 1.024 9 L CA -0.760 54.043 54.840 -0.062 0.000 0.854 9 L CB 1.798 43.816 42.059 -0.069 0.000 1.460 9 L HN 0.970 nan 8.230 nan 0.000 0.409 10 R N -0.177 120.261 120.500 -0.104 0.000 2.711 10 R HA 0.625 4.962 4.340 -0.005 0.000 0.284 10 R C -0.490 175.703 176.300 -0.178 0.000 0.968 10 R CA -0.657 55.341 56.100 -0.169 0.000 0.924 10 R CB 1.203 31.391 30.300 -0.186 0.000 1.162 10 R HN 0.856 nan 8.270 nan 0.000 0.465 11 H N 0.240 119.248 119.070 -0.103 0.000 2.822 11 H HA 0.299 4.852 4.556 -0.005 0.000 0.373 11 H C 0.513 175.821 175.328 -0.034 0.000 1.223 11 H CA -0.090 55.911 56.048 -0.077 0.000 1.436 11 H CB 0.221 29.931 29.762 -0.087 0.000 1.439 11 H HN 0.878 nan 8.280 nan 0.000 0.618 12 G N 1.147 110.007 108.800 0.101 0.000 2.380 12 G HA2 0.080 4.037 3.960 -0.005 0.000 0.242 12 G HA3 0.080 4.037 3.960 -0.005 0.000 0.242 12 G C -0.216 174.785 174.900 0.169 0.000 1.298 12 G CA -0.619 44.522 45.100 0.069 0.000 0.878 12 G HN 0.638 nan 8.290 nan 0.000 0.542 13 E N 0.395 120.640 120.200 0.074 0.000 2.369 13 E HA 0.421 4.768 4.350 -0.005 0.000 0.255 13 E C 0.910 177.573 176.600 0.105 0.000 1.172 13 E CA -0.010 56.460 56.400 0.116 0.000 0.932 13 E CB 1.554 31.289 29.700 0.058 0.000 1.040 13 E HN 0.501 nan 8.360 nan 0.000 0.454 14 G N -0.530 108.335 108.800 0.107 0.000 2.857 14 G HA2 0.422 4.379 3.960 -0.005 0.000 0.217 14 G HA3 0.422 4.379 3.960 -0.005 0.000 0.217 14 G C 0.556 175.503 174.900 0.078 0.000 1.357 14 G CA 0.220 45.358 45.100 0.064 0.000 1.033 14 G HN 0.455 nan 8.290 nan 0.000 0.571 15 A N -1.439 121.427 122.820 0.077 0.000 1.929 15 A HA 0.057 4.374 4.320 -0.005 0.000 0.216 15 A C 2.025 179.744 177.584 0.225 0.000 1.176 15 A CA 1.294 53.403 52.037 0.119 0.000 0.628 15 A CB -0.637 18.430 19.000 0.112 0.000 0.816 15 A HN 0.586 nan 8.150 nan 0.000 0.444 16 W N 0.589 121.872 121.300 -0.028 0.000 2.363 16 W HA -0.137 4.520 4.660 -0.004 0.000 0.296 16 W C 2.089 178.555 176.519 -0.088 0.000 1.212 16 W CA 1.199 58.510 57.345 -0.057 0.000 1.260 16 W CB -0.891 28.533 29.460 -0.060 0.000 1.131 16 W HN 0.602 nan 8.180 nan 0.000 0.530 17 N N 0.217 119.019 118.700 0.170 0.000 2.270 17 N HA -0.154 4.583 4.740 -0.005 0.000 0.181 17 N C 1.658 177.173 175.510 0.008 0.000 1.016 17 N CA 1.447 54.529 53.050 0.054 0.000 0.870 17 N CB -0.215 38.322 38.487 0.082 0.000 0.979 17 N HN -0.029 nan 8.380 nan 0.000 0.431 18 K N 0.240 120.660 120.400 0.034 0.000 2.147 18 K HA -0.040 4.277 4.320 -0.005 0.000 0.205 18 K C 1.035 177.624 176.600 -0.018 0.000 1.049 18 K CA 1.209 57.503 56.287 0.011 0.000 0.936 18 K CB 0.076 32.593 32.500 0.028 0.000 0.722 18 K HN 0.324 nan 8.250 nan 0.000 0.446 19 E N -0.051 120.134 120.200 -0.025 0.000 2.489 19 E HA 0.025 4.372 4.350 -0.005 0.000 0.193 19 E C -0.567 175.932 176.600 -0.168 0.000 1.057 19 E CA -0.081 56.267 56.400 -0.087 0.000 0.866 19 E CB 0.057 29.693 29.700 -0.107 0.000 0.916 19 E HN 0.311 nan 8.360 nan 0.000 0.500 20 N N 1.329 119.917 118.700 -0.187 0.000 2.721 20 N HA -0.214 4.523 4.740 -0.005 0.000 0.249 20 N C -0.999 174.211 175.510 -0.499 0.000 1.072 20 N CA 0.445 53.303 53.050 -0.320 0.000 0.710 20 N CB -0.652 37.692 38.487 -0.238 0.000 0.993 20 N HN 0.120 nan 8.380 nan 0.000 0.547 21 R N 0.166 120.388 120.500 -0.464 0.000 2.460 21 R HA 0.393 4.730 4.340 -0.005 0.000 0.303 21 R C -0.687 175.377 176.300 -0.393 0.000 0.968 21 R CA -0.664 55.099 56.100 -0.561 0.000 0.889 21 R CB 0.792 30.601 30.300 -0.818 0.000 1.123 21 R HN -0.026 nan 8.270 nan 0.000 0.455 22 F N 1.558 121.412 119.950 -0.161 0.000 2.438 22 F HA 0.110 4.634 4.527 -0.005 0.000 0.360 22 F C 1.610 177.525 175.800 0.193 0.000 1.118 22 F CA -0.891 57.027 58.000 -0.137 0.000 1.164 22 F CB 0.559 39.166 39.000 -0.655 0.000 1.131 22 F HN 0.668 nan 8.300 nan 0.000 0.527 23 C N 1.903 121.492 119.300 0.482 0.000 2.413 23 C HA -0.128 4.329 4.460 -0.005 0.000 0.276 23 C C 2.405 177.527 174.990 0.220 0.000 1.248 23 C CA 1.538 60.755 59.018 0.332 0.000 1.742 23 C CB -0.883 26.910 27.740 0.088 0.000 2.017 23 C HN 1.097 nan 8.230 nan 0.000 0.481 24 S N -1.352 114.510 115.700 0.270 0.000 4.054 24 S HA -0.326 4.141 4.470 -0.005 0.000 0.618 24 S C 0.424 175.143 174.600 0.199 0.000 2.026 24 S CA 1.776 60.152 58.200 0.294 0.000 4.205 24 S CB -1.747 61.653 63.200 0.333 0.000 0.233 24 S HN 0.718 nan 8.310 nan 0.000 0.612 25 W N 2.586 123.740 121.300 -0.244 0.000 3.180 25 W HA 0.365 5.023 4.660 -0.004 0.000 0.254 25 W C 0.638 177.040 176.519 -0.196 0.000 1.318 25 W CA 0.117 57.292 57.345 -0.284 0.000 1.608 25 W CB -1.171 27.986 29.460 -0.506 0.000 1.124 25 W HN 0.383 nan 8.180 nan 0.000 0.694 26 V N 1.905 121.830 119.914 0.019 0.000 2.529 26 V HA -0.112 4.005 4.120 -0.005 0.000 0.292 26 V C 0.434 176.465 176.094 -0.106 0.000 1.028 26 V CA -0.003 62.264 62.300 -0.054 0.000 1.074 26 V CB 0.587 32.293 31.823 -0.194 0.000 0.958 26 V HN -0.153 nan 8.190 nan 0.000 0.481 27 D N 4.377 124.728 120.400 -0.081 0.000 2.845 27 D HA 0.123 4.760 4.640 -0.005 0.000 0.235 27 D C 0.486 176.702 176.300 -0.140 0.000 1.158 27 D CA -0.055 53.881 54.000 -0.106 0.000 0.990 27 D CB -0.006 40.748 40.800 -0.076 0.000 1.094 27 D HN 0.636 nan 8.370 nan 0.000 0.486 28 Q N 1.449 121.127 119.800 -0.203 0.000 2.352 28 Q HA 0.160 4.497 4.340 -0.005 0.000 0.260 28 Q C 0.372 176.256 176.000 -0.195 0.000 0.976 28 Q CA -0.074 55.587 55.803 -0.237 0.000 0.881 28 Q CB 1.428 29.953 28.738 -0.355 0.000 1.235 28 Q HN 0.231 nan 8.270 nan 0.000 0.419 29 K N 1.647 121.943 120.400 -0.173 0.000 2.219 29 K HA 0.193 4.509 4.320 -0.005 0.000 0.258 29 K C 0.027 176.524 176.600 -0.173 0.000 1.008 29 K CA -0.380 55.803 56.287 -0.173 0.000 0.928 29 K CB 0.425 32.822 32.500 -0.172 0.000 0.983 29 K HN 0.414 nan 8.250 nan 0.000 0.484 30 L N 2.476 123.592 121.223 -0.178 0.000 2.499 30 L HA -0.098 4.239 4.340 -0.005 0.000 0.281 30 L C 0.877 177.685 176.870 -0.103 0.000 1.234 30 L CA -0.215 54.551 54.840 -0.124 0.000 0.839 30 L CB -0.227 41.767 42.059 -0.108 0.000 1.104 30 L HN 0.779 nan 8.230 nan 0.000 0.500 31 N N -0.131 118.533 118.700 -0.060 0.000 2.495 31 N HA 0.072 4.809 4.740 -0.005 0.000 0.294 31 N C 0.649 176.137 175.510 -0.037 0.000 1.276 31 N CA -0.252 52.770 53.050 -0.047 0.000 0.973 31 N CB 0.444 38.916 38.487 -0.025 0.000 1.143 31 N HN 0.518 nan 8.380 nan 0.000 0.589 32 S N -1.444 114.241 115.700 -0.026 0.000 2.383 32 S HA -0.195 4.272 4.470 -0.005 0.000 0.227 32 S C 1.371 175.964 174.600 -0.011 0.000 1.026 32 S CA 1.118 59.306 58.200 -0.020 0.000 0.981 32 S CB -0.561 62.630 63.200 -0.014 0.000 0.818 32 S HN 0.601 nan 8.310 nan 0.000 0.472 33 E N 0.997 121.194 120.200 -0.005 0.000 2.038 33 E HA -0.127 4.220 4.350 -0.005 0.000 0.195 33 E C 2.152 178.755 176.600 0.005 0.000 1.000 33 E CA 1.619 58.020 56.400 0.002 0.000 0.803 33 E CB -1.106 28.598 29.700 0.006 0.000 0.750 33 E HN 0.603 nan 8.360 nan 0.000 0.448 34 G N 0.900 109.705 108.800 0.007 0.000 2.432 34 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.219 34 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.219 34 G C 1.772 176.678 174.900 0.009 0.000 1.135 34 G CA 1.023 46.136 45.100 0.021 0.000 0.767 34 G HN 0.222 nan 8.290 nan 0.000 0.550 35 M N 0.824 120.419 119.600 -0.008 0.000 2.067 35 M HA -0.076 4.401 4.480 -0.005 0.000 0.260 35 M C 2.632 178.936 176.300 0.008 0.000 1.069 35 M CA 2.007 57.304 55.300 -0.005 0.000 1.117 35 M CB -0.388 32.200 32.600 -0.020 0.000 1.334 35 M HN 0.423 nan 8.290 nan 0.000 0.407 36 E N 0.783 120.987 120.200 0.005 0.000 2.118 36 E HA -0.210 4.137 4.350 -0.005 0.000 0.195 36 E C 1.544 178.149 176.600 0.009 0.000 0.992 36 E CA 1.681 58.087 56.400 0.009 0.000 0.804 36 E CB -0.710 28.994 29.700 0.006 0.000 0.741 36 E HN 0.520 nan 8.360 nan 0.000 0.458 37 E N 0.438 120.642 120.200 0.007 0.000 2.110 37 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 37 E C 2.107 178.709 176.600 0.004 0.000 0.988 37 E CA 1.101 57.502 56.400 0.003 0.000 0.804 37 E CB -0.230 29.470 29.700 -0.000 0.000 0.745 37 E HN 0.460 nan 8.360 nan 0.000 0.458 38 A N 1.560 124.386 122.820 0.010 0.000 1.858 38 A HA -0.217 4.100 4.320 -0.005 0.000 0.216 38 A C 2.068 179.662 177.584 0.017 0.000 1.190 38 A CA 1.401 53.444 52.037 0.011 0.000 0.617 38 A CB -0.443 18.569 19.000 0.020 0.000 0.827 38 A HN 0.105 nan 8.150 nan 0.000 0.443 39 R N -0.343 120.171 120.500 0.024 0.000 2.083 39 R HA -0.143 4.194 4.340 -0.005 0.000 0.237 39 R C 1.940 178.256 176.300 0.027 0.000 1.137 39 R CA 1.507 57.624 56.100 0.029 0.000 0.951 39 R CB -0.534 29.783 30.300 0.029 0.000 0.851 39 R HN 0.527 nan 8.270 nan 0.000 0.434 40 N N 0.749 119.460 118.700 0.020 0.000 2.104 40 N HA -0.199 4.538 4.740 -0.005 0.000 0.190 40 N C 1.916 177.438 175.510 0.020 0.000 1.024 40 N CA 1.231 54.293 53.050 0.019 0.000 0.853 40 N CB -0.753 37.742 38.487 0.012 0.000 1.008 40 N HN 0.262 nan 8.380 nan 0.000 0.424 41 C N 0.799 120.106 119.300 0.012 0.000 2.429 41 C HA 0.019 4.476 4.460 -0.005 0.000 0.277 41 C C 2.775 177.780 174.990 0.025 0.000 1.262 41 C CA 1.159 60.182 59.018 0.008 0.000 1.733 41 C CB -1.342 26.391 27.740 -0.011 0.000 2.010 41 C HN 0.515 nan 8.230 nan 0.000 0.483 42 G N 0.234 109.053 108.800 0.032 0.000 2.446 42 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.217 42 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.217 42 G C 1.761 176.703 174.900 0.070 0.000 1.168 42 G CA 0.938 46.071 45.100 0.056 0.000 0.771 42 G HN 0.680 nan 8.290 nan 0.000 0.551 43 K N -0.253 120.181 120.400 0.056 0.000 2.103 43 K HA -0.129 4.188 4.320 -0.005 0.000 0.207 43 K C 2.551 179.191 176.600 0.066 0.000 1.048 43 K CA 1.428 57.749 56.287 0.058 0.000 0.930 43 K CB -0.103 32.424 32.500 0.044 0.000 0.716 43 K HN 0.283 nan 8.250 nan 0.000 0.444 44 Q N 1.262 121.097 119.800 0.059 0.000 2.079 44 Q HA -0.056 4.281 4.340 -0.005 0.000 0.200 44 Q C 1.831 177.889 176.000 0.096 0.000 0.974 44 Q CA 1.369 57.211 55.803 0.066 0.000 0.840 44 Q CB -0.135 28.631 28.738 0.047 0.000 0.898 44 Q HN 0.274 nan 8.270 nan 0.000 0.430 45 L N 0.193 121.475 121.223 0.098 0.000 2.093 45 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 45 L C 2.539 179.547 176.870 0.230 0.000 1.085 45 L CA 1.501 56.435 54.840 0.157 0.000 0.755 45 L CB -0.504 41.654 42.059 0.164 0.000 0.904 45 L HN 0.231 nan 8.230 nan 0.000 0.435 46 K N 0.478 120.974 120.400 0.161 0.000 2.009 46 K HA -0.245 4.072 4.320 -0.005 0.000 0.210 46 K C 2.163 178.832 176.600 0.114 0.000 1.049 46 K CA 1.621 57.986 56.287 0.131 0.000 0.929 46 K CB -0.190 32.369 32.500 0.098 0.000 0.714 46 K HN 0.268 nan 8.250 nan 0.000 0.440 47 A N 1.199 124.081 122.820 0.103 0.000 1.948 47 A HA -0.153 4.164 4.320 -0.005 0.000 0.220 47 A C 2.002 179.645 177.584 0.098 0.000 1.177 47 A CA 1.485 53.573 52.037 0.086 0.000 0.636 47 A CB -0.592 18.453 19.000 0.076 0.000 0.815 47 A HN 0.382 nan 8.150 nan 0.000 0.449 48 L N -0.944 120.374 121.223 0.158 0.000 2.599 48 L HA 0.009 4.346 4.340 -0.005 0.000 0.230 48 L C 0.407 177.341 176.870 0.108 0.000 1.141 48 L CA 0.104 55.058 54.840 0.191 0.000 0.877 48 L CB -0.494 41.800 42.059 0.391 0.000 1.009 48 L HN 0.462 nan 8.230 nan 0.000 0.447 49 N N -0.189 118.568 118.700 0.095 0.000 2.747 49 N HA -0.205 4.532 4.740 -0.005 0.000 0.249 49 N C -0.278 175.168 175.510 -0.106 0.000 1.107 49 N CA 0.537 53.586 53.050 -0.001 0.000 0.707 49 N CB -1.042 37.409 38.487 -0.060 0.000 1.054 49 N HN 0.126 nan 8.380 nan 0.000 0.555 50 F N 1.396 121.275 119.950 -0.117 0.000 2.518 50 F HA 0.119 4.643 4.527 -0.006 0.000 0.359 50 F C 1.303 176.895 175.800 -0.347 0.000 1.118 50 F CA 0.488 58.295 58.000 -0.322 0.000 1.287 50 F CB 0.572 39.286 39.000 -0.477 0.000 1.132 50 F HN -0.079 nan 8.300 nan 0.000 0.587 51 E N 3.946 123.946 120.200 -0.333 0.000 2.267 51 E HA 0.225 4.572 4.350 -0.005 0.000 0.248 51 E C -1.213 175.232 176.600 -0.259 0.000 0.899 51 E CA -0.468 55.824 56.400 -0.180 0.000 0.764 51 E CB 1.023 30.676 29.700 -0.077 0.000 1.227 51 E HN 0.336 nan 8.360 nan 0.000 0.421 52 F N 1.502 121.475 119.950 0.038 0.000 2.375 52 F HA 0.151 4.674 4.527 -0.006 0.000 0.333 52 F C 1.491 177.243 175.800 -0.079 0.000 1.104 52 F CA -0.120 57.879 58.000 -0.001 0.000 1.149 52 F CB 0.951 39.927 39.000 -0.040 0.000 1.190 52 F HN 0.403 nan 8.300 nan 0.000 0.533 53 D N 1.165 121.663 120.400 0.163 0.000 2.388 53 D HA 0.159 4.796 4.640 -0.005 0.000 0.208 53 D C -0.102 176.208 176.300 0.015 0.000 1.035 53 D CA 0.796 54.846 54.000 0.085 0.000 0.875 53 D CB 0.965 41.832 40.800 0.111 0.000 0.984 53 D HN 0.047 nan 8.370 nan 0.000 0.508 54 L N 0.657 121.885 121.223 0.008 0.000 2.612 54 L HA 0.321 4.658 4.340 -0.005 0.000 0.256 54 L C -1.634 175.099 176.870 -0.229 0.000 0.949 54 L CA -0.714 54.030 54.840 -0.161 0.000 0.867 54 L CB 2.322 44.256 42.059 -0.208 0.000 1.417 54 L HN -0.360 nan 8.230 nan 0.000 0.414 55 V N 3.222 122.890 119.914 -0.409 0.000 2.531 55 V HA 0.547 4.664 4.120 -0.005 0.000 0.301 55 V C -0.719 175.071 176.094 -0.507 0.000 1.034 55 V CA -0.556 61.525 62.300 -0.364 0.000 0.865 55 V CB 1.824 33.483 31.823 -0.274 0.000 0.995 55 V HN 0.490 nan 8.190 nan 0.000 0.424 56 F N 2.528 122.456 119.950 -0.037 0.000 2.480 56 F HA 0.788 5.312 4.527 -0.004 0.000 0.329 56 F C 0.642 176.425 175.800 -0.029 0.000 1.091 56 F CA -0.376 57.637 58.000 0.023 0.000 0.972 56 F CB 2.378 41.442 39.000 0.107 0.000 1.150 56 F HN 0.599 nan 8.300 nan 0.000 0.467 57 T N -1.713 112.920 114.554 0.131 0.000 2.838 57 T HA 0.634 4.981 4.350 -0.005 0.000 0.292 57 T C -0.111 174.572 174.700 -0.029 0.000 1.113 57 T CA -0.700 61.388 62.100 -0.022 0.000 1.008 57 T CB 1.328 70.116 68.868 -0.134 0.000 1.259 57 T HN 0.663 nan 8.240 nan 0.000 0.520 58 S N -0.273 115.381 115.700 -0.076 0.000 2.632 58 S HA 0.380 4.847 4.470 -0.005 0.000 0.267 58 S C 0.956 175.488 174.600 -0.115 0.000 1.193 58 S CA -0.382 57.776 58.200 -0.069 0.000 1.003 58 S CB 0.425 63.679 63.200 0.091 0.000 1.073 58 S HN 0.684 nan 8.310 nan 0.000 0.553 59 V N 0.275 120.102 119.914 -0.144 0.000 3.649 59 V HA 0.309 4.426 4.120 -0.005 0.000 0.275 59 V C -0.000 175.972 176.094 -0.203 0.000 1.281 59 V CA 0.148 62.334 62.300 -0.190 0.000 1.143 59 V CB -0.973 30.725 31.823 -0.208 0.000 0.892 59 V HN 0.543 nan 8.190 nan 0.000 0.441 60 L N 1.878 123.014 121.223 -0.144 0.000 2.276 60 L HA 0.303 4.640 4.340 -0.005 0.000 0.286 60 L C 1.824 178.605 176.870 -0.147 0.000 1.061 60 L CA -0.063 54.698 54.840 -0.132 0.000 0.807 60 L CB 0.953 42.952 42.059 -0.100 0.000 1.177 60 L HN 0.319 nan 8.230 nan 0.000 0.429 61 N N 5.366 123.967 118.700 -0.164 0.000 2.137 61 N HA -0.279 4.458 4.740 -0.005 0.000 0.190 61 N C 1.590 177.008 175.510 -0.153 0.000 1.017 61 N CA 1.517 54.461 53.050 -0.177 0.000 0.859 61 N CB -0.140 38.300 38.487 -0.079 0.000 1.002 61 N HN 0.730 nan 8.380 nan 0.000 0.428 62 R N 1.133 121.524 120.500 -0.181 0.000 2.117 62 R HA -0.133 4.204 4.340 -0.005 0.000 0.243 62 R C 2.339 178.452 176.300 -0.312 0.000 1.143 62 R CA 2.111 58.039 56.100 -0.287 0.000 0.968 62 R CB -0.899 29.089 30.300 -0.520 0.000 0.863 62 R HN 0.448 nan 8.270 nan 0.000 0.444 63 S N 1.095 116.615 115.700 -0.299 0.000 2.387 63 S HA -0.040 4.427 4.470 -0.005 0.000 0.226 63 S C 2.178 176.586 174.600 -0.320 0.000 1.026 63 S CA 0.823 58.847 58.200 -0.294 0.000 0.972 63 S CB -0.405 62.575 63.200 -0.365 0.000 0.814 63 S HN 0.365 nan 8.310 nan 0.000 0.477 64 I N 1.584 121.901 120.570 -0.423 0.000 2.179 64 I HA -0.172 3.995 4.170 -0.005 0.000 0.242 64 I C 2.878 178.417 176.117 -0.962 0.000 1.088 64 I CA 1.541 62.401 61.300 -0.732 0.000 1.357 64 I CB -0.650 36.819 38.000 -0.885 0.000 1.051 64 I HN 0.358 nan 8.210 nan 0.000 0.409 65 H N 0.377 119.035 119.070 -0.686 0.000 2.421 65 H HA -0.116 4.437 4.556 -0.005 0.000 0.298 65 H C 2.380 177.584 175.328 -0.208 0.000 1.087 65 H CA 1.853 57.642 56.048 -0.432 0.000 1.330 65 H CB -0.241 29.374 29.762 -0.245 0.000 1.388 65 H HN 0.334 nan 8.280 nan 0.000 0.526 66 T N 0.683 115.178 114.554 -0.098 0.000 2.746 66 T HA -0.094 4.253 4.350 -0.005 0.000 0.267 66 T C 2.334 176.994 174.700 -0.068 0.000 1.039 66 T CA 1.136 63.203 62.100 -0.056 0.000 1.142 66 T CB -0.320 68.517 68.868 -0.051 0.000 0.866 66 T HN 0.441 nan 8.240 nan 0.000 0.444 67 A N 0.784 123.516 122.820 -0.146 0.000 1.902 67 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 67 A C 2.085 179.699 177.584 0.050 0.000 1.181 67 A CA 1.246 53.219 52.037 -0.106 0.000 0.623 67 A CB -0.912 17.995 19.000 -0.155 0.000 0.818 67 A HN 0.561 nan 8.150 nan 0.000 0.443 68 W N 0.003 121.242 121.300 -0.102 0.000 2.358 68 W HA -0.037 4.621 4.660 -0.003 0.000 0.303 68 W C 2.087 178.581 176.519 -0.041 0.000 1.208 68 W CA 0.737 58.032 57.345 -0.084 0.000 1.274 68 W CB -1.326 28.078 29.460 -0.093 0.000 1.138 68 W HN 0.268 nan 8.180 nan 0.000 0.515 69 L N -0.486 120.873 121.223 0.227 0.000 2.046 69 L HA -0.230 4.107 4.340 -0.005 0.000 0.208 69 L C 2.332 179.249 176.870 0.078 0.000 1.077 69 L CA 1.245 56.163 54.840 0.130 0.000 0.747 69 L CB -0.871 41.250 42.059 0.102 0.000 0.896 69 L HN -0.129 nan 8.230 nan 0.000 0.432 70 I N -0.582 120.016 120.570 0.048 0.000 2.252 70 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 70 I C 2.370 178.506 176.117 0.032 0.000 1.102 70 I CA 1.278 62.591 61.300 0.022 0.000 1.385 70 I CB -0.149 37.828 38.000 -0.037 0.000 1.064 70 I HN 0.202 nan 8.210 nan 0.000 0.414 71 L N 0.272 121.509 121.223 0.022 0.000 2.083 71 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 71 L C 2.567 179.446 176.870 0.015 0.000 1.083 71 L CA 1.315 56.154 54.840 -0.002 0.000 0.752 71 L CB -0.539 41.496 42.059 -0.040 0.000 0.899 71 L HN 0.327 nan 8.230 nan 0.000 0.433 72 E N 0.232 120.452 120.200 0.033 0.000 2.051 72 E HA -0.246 4.101 4.350 -0.005 0.000 0.192 72 E C 1.990 178.617 176.600 0.045 0.000 0.991 72 E CA 1.202 57.622 56.400 0.034 0.000 0.799 72 E CB 0.136 29.860 29.700 0.040 0.000 0.748 72 E HN 0.358 nan 8.360 nan 0.000 0.449 73 E N 0.362 120.593 120.200 0.052 0.000 2.171 73 E HA -0.193 4.154 4.350 -0.005 0.000 0.197 73 E C 2.171 178.812 176.600 0.068 0.000 0.997 73 E CA 0.888 57.322 56.400 0.057 0.000 0.810 73 E CB -0.132 29.602 29.700 0.057 0.000 0.738 73 E HN 0.431 nan 8.360 nan 0.000 0.467 74 L N -0.600 120.669 121.223 0.077 0.000 2.509 74 L HA 0.094 4.431 4.340 -0.005 0.000 0.222 74 L C 1.180 178.105 176.870 0.091 0.000 1.123 74 L CA 0.430 55.327 54.840 0.096 0.000 0.856 74 L CB -0.070 42.065 42.059 0.126 0.000 0.985 74 L HN 0.200 nan 8.230 nan 0.000 0.456 75 G N 0.762 109.608 108.800 0.077 0.000 2.225 75 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.264 75 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.264 75 G C 0.298 175.275 174.900 0.127 0.000 1.060 75 G CA 0.122 45.283 45.100 0.103 0.000 0.833 75 G HN 0.503 nan 8.290 nan 0.000 0.498 76 Q N -1.335 118.465 119.800 -0.000 0.000 2.106 76 Q HA 0.258 4.595 4.340 -0.005 0.000 0.273 76 Q C 1.313 177.069 176.000 -0.408 0.000 0.853 76 Q CA -0.136 55.507 55.803 -0.268 0.000 1.118 76 Q CB 0.469 29.078 28.738 -0.215 0.000 1.240 76 Q HN 0.543 nan 8.270 nan 0.000 0.445 77 E N 0.410 120.519 120.200 -0.152 0.000 2.265 77 E HA -0.171 4.176 4.350 -0.005 0.000 0.196 77 E C 1.284 177.820 176.600 -0.105 0.000 0.996 77 E CA 1.245 57.573 56.400 -0.119 0.000 0.832 77 E CB -0.064 29.601 29.700 -0.058 0.000 0.756 77 E HN 0.576 nan 8.360 nan 0.000 0.491 78 W N 0.271 121.560 121.300 -0.018 0.000 2.678 78 W HA 0.129 4.787 4.660 -0.003 0.000 0.256 78 W C -0.151 176.361 176.519 -0.012 0.000 1.280 78 W CA -0.149 57.183 57.345 -0.022 0.000 1.345 78 W CB -0.670 28.782 29.460 -0.013 0.000 1.118 78 W HN -0.250 nan 8.180 nan 0.000 0.629 79 V N 4.691 124.240 119.914 -0.609 0.000 2.540 79 V HA -0.010 4.106 4.120 -0.005 0.000 0.297 79 V C -1.645 174.329 176.094 -0.200 0.000 1.024 79 V CA -1.002 60.987 62.300 -0.518 0.000 1.105 79 V CB -0.323 31.100 31.823 -0.667 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 -0.657 176.542 177.300 -0.167 0.000 1.193 80 P CA 0.131 63.174 63.100 -0.094 0.000 0.763 80 P CB 0.431 32.084 31.700 -0.078 0.000 0.810 81 V N 3.769 123.615 119.914 -0.113 0.000 2.398 81 V HA 0.346 4.463 4.120 -0.005 0.000 0.286 81 V C 0.260 176.288 176.094 -0.109 0.000 1.026 81 V CA -0.320 61.907 62.300 -0.121 0.000 0.868 81 V CB 1.314 33.141 31.823 0.007 0.000 0.982 81 V HN 0.519 nan 8.190 nan 0.000 0.443 82 E N 2.788 122.882 120.200 -0.176 0.000 2.222 82 E HA 0.662 5.009 4.350 -0.005 0.000 0.267 82 E C -1.110 175.564 176.600 0.124 0.000 0.884 82 E CA -0.388 56.012 56.400 -0.001 0.000 0.764 82 E CB 1.993 31.735 29.700 0.070 0.000 1.169 82 E HN 0.681 nan 8.360 nan 0.000 0.413 83 S N 1.544 117.304 115.700 0.100 0.000 2.568 83 S HA 0.655 5.122 4.470 -0.005 0.000 0.302 83 S C -1.194 173.388 174.600 -0.030 0.000 1.082 83 S CA -0.755 57.462 58.200 0.028 0.000 1.009 83 S CB 1.835 65.004 63.200 -0.051 0.000 1.069 83 S HN 0.395 nan 8.310 nan 0.000 0.500 84 S N 1.433 117.021 115.700 -0.187 0.000 2.562 84 S HA 0.305 4.772 4.470 -0.005 0.000 0.274 84 S C 0.422 174.812 174.600 -0.350 0.000 1.160 84 S CA -0.838 57.127 58.200 -0.392 0.000 0.933 84 S CB 0.486 62.983 63.200 -1.172 0.000 1.100 84 S HN 0.951 nan 8.310 nan 0.000 0.468 85 W N 5.701 126.824 121.300 -0.294 0.000 2.321 85 W HA -0.158 4.498 4.660 -0.006 0.000 0.285 85 W C 0.755 177.108 176.519 -0.276 0.000 1.213 85 W CA 1.139 58.305 57.345 -0.299 0.000 1.205 85 W CB -0.672 28.691 29.460 -0.162 0.000 1.134 85 W HN 0.732 nan 8.180 nan 0.000 0.549 86 R N 0.282 120.029 120.500 -1.255 0.000 2.316 86 R HA -0.039 4.298 4.340 -0.005 0.000 0.202 86 R C 1.665 177.633 176.300 -0.552 0.000 1.029 86 R CA 0.398 55.779 56.100 -1.199 0.000 1.018 86 R CB -0.178 29.431 30.300 -1.152 0.000 0.888 86 R HN 0.118 nan 8.270 nan 0.000 0.471 87 L N 0.409 121.385 121.223 -0.412 0.000 2.585 87 L HA 0.125 4.462 4.340 -0.005 0.000 0.226 87 L C -0.054 176.810 176.870 -0.010 0.000 1.113 87 L CA 0.201 54.949 54.840 -0.154 0.000 0.876 87 L CB -0.752 41.257 42.059 -0.084 0.000 1.072 87 L HN -0.021 nan 8.230 nan 0.000 0.468 88 N N 1.127 119.752 118.700 -0.125 0.000 2.283 88 N HA -0.108 4.629 4.740 -0.005 0.000 0.236 88 N C 0.499 175.950 175.510 -0.098 0.000 1.252 88 N CA 0.278 53.197 53.050 -0.217 0.000 0.856 88 N CB 0.221 38.330 38.487 -0.631 0.000 1.099 88 N HN 0.117 nan 8.380 nan 0.000 0.444 89 E N 1.008 120.980 120.200 -0.381 0.000 2.438 89 E HA -0.085 4.262 4.350 -0.005 0.000 0.261 89 E C -0.121 176.566 176.600 0.144 0.000 1.103 89 E CA -0.178 56.149 56.400 -0.121 0.000 0.959 89 E CB 0.476 30.027 29.700 -0.248 0.000 0.958 89 E HN 0.367 nan 8.360 nan 0.000 0.447 90 R N 2.228 122.788 120.500 0.098 0.000 2.583 90 R HA -0.105 4.232 4.340 -0.005 0.000 0.274 90 R C -0.381 175.917 176.300 -0.003 0.000 0.998 90 R CA -0.064 56.014 56.100 -0.036 0.000 1.081 90 R CB 0.173 30.229 30.300 -0.407 0.000 0.940 90 R HN 0.566 nan 8.270 nan 0.000 0.413 91 H N 4.806 123.770 119.070 -0.177 0.000 2.934 91 H HA 0.015 4.568 4.556 -0.005 0.000 0.273 91 H C -0.340 174.713 175.328 -0.458 0.000 1.121 91 H CA 0.082 55.857 56.048 -0.455 0.000 1.451 91 H CB 0.208 29.447 29.762 -0.872 0.000 1.469 91 H HN 0.620 nan 8.280 nan 0.000 0.476 92 Y N 3.596 123.892 120.300 -0.007 0.000 2.502 92 Y HA 0.027 4.574 4.550 -0.005 0.000 0.295 92 Y C 2.036 177.879 175.900 -0.095 0.000 1.193 92 Y CA 0.658 58.701 58.100 -0.094 0.000 1.295 92 Y CB 0.060 38.458 38.460 -0.103 0.000 1.059 92 Y HN 0.996 nan 8.280 nan 0.000 0.514 93 G N 1.147 110.013 108.800 0.111 0.000 2.622 93 G HA2 -0.457 3.500 3.960 -0.005 0.000 0.307 93 G HA3 -0.457 3.500 3.960 -0.005 0.000 0.307 93 G C 1.514 176.347 174.900 -0.112 0.000 1.226 93 G CA 0.699 45.721 45.100 -0.130 0.000 0.997 93 G HN 0.555 nan 8.290 nan 0.000 0.551 94 A N -0.454 122.282 122.820 -0.141 0.000 2.131 94 A HA 0.203 4.520 4.320 -0.005 0.000 0.220 94 A C 2.513 180.236 177.584 0.232 0.000 1.158 94 A CA 2.195 54.260 52.037 0.046 0.000 0.665 94 A CB -0.408 18.634 19.000 0.070 0.000 0.795 94 A HN 0.955 nan 8.150 nan 0.000 0.460 95 L N -0.456 120.842 121.223 0.125 0.000 2.492 95 L HA 0.129 4.466 4.340 -0.005 0.000 0.223 95 L C 0.336 177.374 176.870 0.281 0.000 1.132 95 L CA -0.239 54.743 54.840 0.236 0.000 0.850 95 L CB -0.588 41.614 42.059 0.239 0.000 0.966 95 L HN 0.261 nan 8.230 nan 0.000 0.454 96 I N 1.572 122.300 120.570 0.264 0.000 2.828 96 I HA -0.110 4.057 4.170 -0.005 0.000 0.292 96 I C 1.450 177.711 176.117 0.241 0.000 1.206 96 I CA 1.172 62.611 61.300 0.231 0.000 1.420 96 I CB -0.011 38.068 38.000 0.131 0.000 1.368 96 I HN 0.410 nan 8.210 nan 0.000 0.556 97 G N 5.248 113.999 108.800 -0.081 0.000 2.234 97 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.235 97 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.235 97 G C 0.178 174.834 174.900 -0.406 0.000 0.997 97 G CA -0.504 44.316 45.100 -0.467 0.000 0.623 97 G HN 0.466 nan 8.290 nan 0.000 0.514 98 L N 1.896 123.020 121.223 -0.164 0.000 2.395 98 L HA 0.443 4.779 4.340 -0.005 0.000 0.269 98 L C 0.809 177.541 176.870 -0.230 0.000 1.133 98 L CA -0.741 54.022 54.840 -0.129 0.000 0.812 98 L CB 0.635 42.713 42.059 0.032 0.000 1.125 98 L HN 0.485 nan 8.230 nan 0.000 0.452 99 N N 1.350 119.923 118.700 -0.212 0.000 2.408 99 N HA 0.126 4.863 4.740 -0.005 0.000 0.260 99 N C 0.603 176.040 175.510 -0.122 0.000 1.242 99 N CA -0.645 52.276 53.050 -0.215 0.000 0.959 99 N CB 0.572 38.945 38.487 -0.191 0.000 1.201 99 N HN 0.390 nan 8.380 nan 0.000 0.511 100 R N -0.166 120.259 120.500 -0.126 0.000 2.119 100 R HA -0.217 4.120 4.340 -0.005 0.000 0.246 100 R C 1.198 177.491 176.300 -0.012 0.000 1.146 100 R CA 2.037 58.105 56.100 -0.053 0.000 0.962 100 R CB -0.239 30.021 30.300 -0.066 0.000 0.863 100 R HN 0.741 nan 8.270 nan 0.000 0.442 101 E N -0.227 119.954 120.200 -0.032 0.000 2.077 101 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 101 E C 2.046 178.643 176.600 -0.006 0.000 0.989 101 E CA 1.400 57.789 56.400 -0.018 0.000 0.800 101 E CB -0.124 29.558 29.700 -0.031 0.000 0.746 101 E HN 0.431 nan 8.360 nan 0.000 0.452 102 Q N -0.237 119.555 119.800 -0.014 0.000 2.119 102 Q HA -0.074 4.263 4.340 -0.005 0.000 0.201 102 Q C 2.198 178.229 176.000 0.051 0.000 0.972 102 Q CA 1.350 57.153 55.803 -0.000 0.000 0.847 102 Q CB -0.121 28.605 28.738 -0.019 0.000 0.903 102 Q HN 0.343 nan 8.270 nan 0.000 0.433 103 M N -0.072 119.588 119.600 0.100 0.000 2.065 103 M HA -0.193 4.284 4.480 -0.005 0.000 0.259 103 M C 2.420 178.853 176.300 0.221 0.000 1.069 103 M CA 1.659 57.105 55.300 0.243 0.000 1.110 103 M CB -0.534 32.216 32.600 0.249 0.000 1.328 103 M HN 0.233 nan 8.290 nan 0.000 0.405 104 A N 0.423 123.315 122.820 0.119 0.000 1.933 104 A HA -0.086 4.231 4.320 -0.005 0.000 0.218 104 A C 2.159 179.769 177.584 0.044 0.000 1.175 104 A CA 1.333 53.416 52.037 0.077 0.000 0.628 104 A CB -0.889 18.133 19.000 0.037 0.000 0.814 104 A HN 0.455 nan 8.150 nan 0.000 0.444 105 L N -0.504 120.732 121.223 0.022 0.000 2.093 105 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 105 L C 1.720 178.567 176.870 -0.040 0.000 1.085 105 L CA 1.063 55.898 54.840 -0.008 0.000 0.755 105 L CB -0.356 41.693 42.059 -0.016 0.000 0.904 105 L HN 0.342 nan 8.230 nan 0.000 0.435 106 N N -1.927 116.728 118.700 -0.074 0.000 2.373 106 N HA -0.039 4.698 4.740 -0.005 0.000 0.181 106 N C 1.248 176.499 175.510 -0.431 0.000 1.082 106 N CA 0.734 53.631 53.050 -0.255 0.000 0.885 106 N CB 0.181 38.466 38.487 -0.336 0.000 0.977 106 N HN 0.341 nan 8.380 nan 0.000 0.462 107 H N -1.505 117.635 119.070 0.117 0.000 3.622 107 H HA 0.349 4.902 4.556 -0.005 0.000 0.259 107 H C 0.539 175.888 175.328 0.036 0.000 1.145 107 H CA 0.602 56.745 56.048 0.159 0.000 1.178 107 H CB 1.169 31.159 29.762 0.380 0.000 1.542 107 H HN 0.108 nan 8.280 nan 0.000 0.586 108 G N 1.651 110.503 108.800 0.085 0.000 2.785 108 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.686 108 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.686 108 G C 0.441 175.331 174.900 -0.016 0.000 1.155 108 G CA -0.056 45.050 45.100 0.011 0.000 0.760 108 G HN 0.174 nan 8.290 nan 0.000 0.624 109 E N 0.819 121.004 120.200 -0.025 0.000 2.072 109 E HA -0.082 4.265 4.350 -0.005 0.000 0.190 109 E C 2.325 178.882 176.600 -0.071 0.000 0.982 109 E CA 1.615 57.998 56.400 -0.028 0.000 0.803 109 E CB 0.115 29.805 29.700 -0.017 0.000 0.755 109 E HN 0.675 nan 8.360 nan 0.000 0.453 110 E N 0.385 120.531 120.200 -0.090 0.000 2.153 110 E HA -0.205 4.142 4.350 -0.005 0.000 0.194 110 E C 1.907 178.376 176.600 -0.218 0.000 0.988 110 E CA 1.100 57.431 56.400 -0.116 0.000 0.811 110 E CB -0.054 29.591 29.700 -0.093 0.000 0.746 110 E HN 0.041 nan 8.360 nan 0.000 0.466 111 Q N -0.026 119.580 119.800 -0.323 0.000 2.083 111 Q HA -0.060 4.277 4.340 -0.005 0.000 0.198 111 Q C 1.982 177.403 176.000 -0.964 0.000 0.969 111 Q CA 1.061 56.456 55.803 -0.679 0.000 0.838 111 Q CB -0.181 28.148 28.738 -0.681 0.000 0.900 111 Q HN 0.179 nan 8.270 nan 0.000 0.436 112 V N 1.662 121.288 119.914 -0.480 0.000 2.332 112 V HA -0.325 3.792 4.120 -0.005 0.000 0.248 112 V C 2.407 178.484 176.094 -0.027 0.000 1.055 112 V CA 2.397 64.629 62.300 -0.114 0.000 1.038 112 V CB -0.788 31.078 31.823 0.072 0.000 0.651 112 V HN 0.548 nan 8.190 nan 0.000 0.450 113 R N 0.373 120.827 120.500 -0.076 0.000 2.115 113 R HA -0.048 4.289 4.340 -0.005 0.000 0.226 113 R C 2.108 178.399 176.300 -0.016 0.000 1.100 113 R CA 1.436 57.531 56.100 -0.009 0.000 0.980 113 R CB -0.574 29.718 30.300 -0.013 0.000 0.875 113 R HN 0.399 nan 8.270 nan 0.000 0.445 114 L N -0.360 120.786 121.223 -0.128 0.000 2.005 114 L HA -0.116 4.221 4.340 -0.005 0.000 0.207 114 L C 2.464 179.371 176.870 0.060 0.000 1.072 114 L CA 1.169 55.957 54.840 -0.086 0.000 0.744 114 L CB -0.709 41.230 42.059 -0.199 0.000 0.895 114 L HN 0.248 nan 8.230 nan 0.000 0.433 115 W N 0.859 122.175 121.300 0.028 0.000 2.325 115 W HA -0.234 4.423 4.660 -0.005 0.000 0.299 115 W C 2.860 179.416 176.519 0.062 0.000 1.215 115 W CA 1.525 58.883 57.345 0.020 0.000 1.244 115 W CB -0.930 28.541 29.460 0.017 0.000 1.140 115 W HN 0.263 nan 8.180 nan 0.000 0.523 116 R N 0.782 121.472 120.500 0.316 0.000 2.062 116 R HA -0.047 4.290 4.340 -0.005 0.000 0.226 116 R C 2.225 178.645 176.300 0.200 0.000 1.125 116 R CA 1.787 58.058 56.100 0.285 0.000 0.966 116 R CB -0.362 30.136 30.300 0.331 0.000 0.861 116 R HN 0.053 nan 8.270 nan 0.000 0.433 117 R N 0.234 120.825 120.500 0.153 0.000 2.225 117 R HA 0.206 4.543 4.340 -0.005 0.000 0.194 117 R C 0.629 176.997 176.300 0.114 0.000 0.957 117 R CA 0.504 56.678 56.100 0.123 0.000 1.042 117 R CB 0.187 30.544 30.300 0.095 0.000 1.004 117 R HN 0.211 nan 8.270 nan 0.000 0.509 118 S N -0.042 115.722 115.700 0.107 0.000 2.579 118 S HA -0.057 4.410 4.470 -0.005 0.000 0.275 118 S C 0.749 175.436 174.600 0.144 0.000 1.345 118 S CA -0.622 57.645 58.200 0.112 0.000 1.031 118 S CB 0.683 63.937 63.200 0.090 0.000 0.892 118 S HN 0.249 nan 8.310 nan 0.000 0.529 119 Y N 3.310 123.629 120.300 0.030 0.000 2.163 119 Y HA -0.078 4.469 4.550 -0.005 0.000 0.288 119 Y C 1.542 177.451 175.900 0.015 0.000 1.136 119 Y CA 2.247 60.359 58.100 0.020 0.000 1.147 119 Y CB -0.346 38.124 38.460 0.017 0.000 0.987 119 Y HN 0.918 nan 8.280 nan 0.000 0.509 120 N N -1.401 117.260 118.700 -0.066 0.000 2.238 120 N HA 0.172 4.909 4.740 -0.005 0.000 0.235 120 N C -1.445 174.028 175.510 -0.062 0.000 1.209 120 N CA -0.018 52.926 53.050 -0.176 0.000 0.879 120 N CB -0.051 38.355 38.487 -0.136 0.000 1.136 120 N HN -0.030 nan 8.380 nan 0.000 0.517 121 V N 1.059 120.983 119.914 0.015 0.000 2.406 121 V HA 0.318 4.435 4.120 -0.005 0.000 0.272 121 V C 0.241 176.390 176.094 0.091 0.000 1.043 121 V CA -0.518 61.838 62.300 0.094 0.000 0.915 121 V CB 0.888 32.820 31.823 0.182 0.000 0.988 121 V HN 0.210 nan 8.190 nan 0.000 0.466 122 T N 8.425 122.978 114.554 -0.001 0.000 2.794 122 T HA 0.276 4.623 4.350 -0.005 0.000 0.296 122 T C -2.175 172.325 174.700 -0.333 0.000 0.949 122 T CA -0.702 61.307 62.100 -0.153 0.000 1.101 122 T CB 1.071 69.841 68.868 -0.163 0.000 0.905 122 T HN 0.469 nan 8.240 nan 0.000 0.516 123 P HA 0.175 nan 4.420 nan 0.000 0.271 123 P C -2.511 174.241 177.300 -0.913 0.000 1.238 123 P CA -1.223 61.092 63.100 -1.308 0.000 0.794 123 P CB -0.394 30.809 31.700 -0.828 0.000 0.959 124 P HA 0.190 nan 4.420 nan 0.000 0.275 124 P C -2.401 174.664 177.300 -0.393 0.000 1.227 124 P CA -1.690 61.090 63.100 -0.535 0.000 0.781 124 P CB -0.930 30.506 31.700 -0.440 0.000 0.906 125 P HA 0.056 nan 4.420 nan 0.000 0.268 125 P C -0.154 177.041 177.300 -0.174 0.000 1.204 125 P CA -0.025 62.913 63.100 -0.269 0.000 0.768 125 P CB 0.107 31.668 31.700 -0.230 0.000 0.842 126 I N 0.538 121.014 120.570 -0.157 0.000 2.815 126 I HA 0.067 4.234 4.170 -0.005 0.000 0.291 126 I C 0.876 177.010 176.117 0.028 0.000 1.209 126 I CA 0.631 61.919 61.300 -0.019 0.000 1.431 126 I CB -0.530 37.533 38.000 0.106 0.000 1.351 126 I HN 0.326 nan 8.210 nan 0.000 0.585 127 E N 3.607 123.824 120.200 0.028 0.000 2.339 127 E HA 0.307 4.654 4.350 -0.005 0.000 0.262 127 E C 0.009 176.367 176.600 -0.404 0.000 0.934 127 E CA -0.776 55.519 56.400 -0.174 0.000 0.802 127 E CB 1.179 30.812 29.700 -0.111 0.000 1.275 127 E HN 0.571 nan 8.360 nan 0.000 0.427 128 E N 0.378 120.126 120.200 -0.755 0.000 2.401 128 E HA -0.151 4.196 4.350 -0.005 0.000 0.199 128 E C 1.637 178.072 176.600 -0.274 0.000 1.023 128 E CA 1.189 57.071 56.400 -0.863 0.000 0.859 128 E CB -0.052 29.262 29.700 -0.645 0.000 0.780 128 E HN 0.420 nan 8.360 nan 0.000 0.523 129 S N -0.102 115.518 115.700 -0.134 0.000 2.478 129 S HA -0.088 4.379 4.470 -0.005 0.000 0.222 129 S C 0.961 175.596 174.600 0.058 0.000 1.008 129 S CA -0.144 58.038 58.200 -0.029 0.000 0.928 129 S CB -0.169 63.012 63.200 -0.031 0.000 0.781 129 S HN 0.264 nan 8.310 nan 0.000 0.518 130 H N 4.144 123.238 119.070 0.040 0.000 2.928 130 H HA 0.133 4.686 4.556 -0.005 0.000 0.338 130 H C -1.573 173.837 175.328 0.136 0.000 1.047 130 H CA -0.667 55.457 56.048 0.128 0.000 1.435 130 H CB 1.309 31.198 29.762 0.213 0.000 1.428 130 H HN 0.151 nan 8.280 nan 0.000 0.590 131 P HA -0.116 nan 4.420 nan 0.000 0.230 131 P C 0.322 177.573 177.300 -0.083 0.000 1.158 131 P CA 1.217 64.275 63.100 -0.071 0.000 0.769 131 P CB 0.025 31.576 31.700 -0.248 0.000 0.807 132 Y N -3.211 117.398 120.300 0.514 0.000 2.458 132 Y HA 0.116 4.663 4.550 -0.005 0.000 0.256 132 Y C 2.396 178.480 175.900 0.306 0.000 1.159 132 Y CA -0.471 57.856 58.100 0.380 0.000 1.261 132 Y CB -0.478 38.213 38.460 0.385 0.000 1.119 132 Y HN -0.163 nan 8.280 nan 0.000 0.524 133 Y N 1.303 121.815 120.300 0.354 0.000 2.097 133 Y HA -0.351 4.196 4.550 -0.005 0.000 0.282 133 Y C 2.211 178.299 175.900 0.312 0.000 1.152 133 Y CA 2.018 60.314 58.100 0.327 0.000 1.136 133 Y CB -0.078 38.521 38.460 0.232 0.000 0.975 133 Y HN 0.046 nan 8.280 nan 0.000 0.498 134 Q N 0.298 120.338 119.800 0.400 0.000 2.124 134 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 134 Q C 1.957 178.046 176.000 0.149 0.000 0.977 134 Q CA 2.081 58.046 55.803 0.270 0.000 0.850 134 Q CB -0.120 28.750 28.738 0.220 0.000 0.901 134 Q HN 0.563 nan 8.270 nan 0.000 0.429 135 E N -0.368 119.920 120.200 0.146 0.000 2.150 135 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 135 E C 1.618 178.263 176.600 0.076 0.000 0.985 135 E CA 0.954 57.427 56.400 0.120 0.000 0.814 135 E CB -0.054 29.750 29.700 0.174 0.000 0.752 135 E HN 0.370 nan 8.360 nan 0.000 0.466 136 I N -0.719 119.847 120.570 -0.007 0.000 2.206 136 I HA -0.202 3.965 4.170 -0.005 0.000 0.239 136 I C 1.547 177.497 176.117 -0.279 0.000 1.078 136 I CA 1.051 62.227 61.300 -0.206 0.000 1.367 136 I CB -0.164 37.489 38.000 -0.578 0.000 1.078 136 I HN 0.086 nan 8.210 nan 0.000 0.413 137 Y N -0.185 120.006 120.300 -0.182 0.000 2.544 137 Y HA 0.006 4.553 4.550 -0.005 0.000 0.286 137 Y C 2.104 177.992 175.900 -0.020 0.000 1.141 137 Y CA 0.422 58.404 58.100 -0.197 0.000 1.299 137 Y CB -0.272 37.865 38.460 -0.539 0.000 1.030 137 Y HN 0.181 nan 8.280 nan 0.000 0.543 138 N N 0.052 118.826 118.700 0.123 0.000 2.336 138 N HA -0.090 4.647 4.740 -0.005 0.000 0.189 138 N C -0.387 175.176 175.510 0.089 0.000 1.113 138 N CA 0.301 53.419 53.050 0.114 0.000 0.858 138 N CB -0.031 38.521 38.487 0.108 0.000 0.970 138 N HN 0.232 nan 8.380 nan 0.000 0.471 139 D N 0.734 121.194 120.400 0.100 0.000 2.383 139 D HA 0.038 4.675 4.640 -0.005 0.000 0.252 139 D C 0.925 177.238 176.300 0.022 0.000 1.166 139 D CA -0.127 53.907 54.000 0.056 0.000 0.879 139 D CB 0.939 41.776 40.800 0.060 0.000 1.164 139 D HN 0.148 nan 8.370 nan 0.000 0.462 140 R N 2.978 123.467 120.500 -0.019 0.000 2.170 140 R HA -0.203 4.134 4.340 -0.005 0.000 0.242 140 R C 2.212 178.457 176.300 -0.091 0.000 1.145 140 R CA 1.372 57.453 56.100 -0.032 0.000 0.984 140 R CB -0.305 29.976 30.300 -0.032 0.000 0.869 140 R HN 0.510 nan 8.270 nan 0.000 0.455 141 R N 0.312 120.684 120.500 -0.213 0.000 2.120 141 R HA -0.161 4.176 4.340 -0.005 0.000 0.234 141 R C 0.824 176.875 176.300 -0.416 0.000 1.123 141 R CA 1.535 57.415 56.100 -0.368 0.000 0.975 141 R CB -0.359 29.612 30.300 -0.550 0.000 0.866 141 R HN 0.278 nan 8.270 nan 0.000 0.446 142 Y N 0.703 120.960 120.300 -0.072 0.000 2.490 142 Y HA 0.228 4.775 4.550 -0.004 0.000 0.281 142 Y C 1.377 177.236 175.900 -0.068 0.000 1.174 142 Y CA 0.225 58.270 58.100 -0.092 0.000 1.295 142 Y CB 0.348 38.752 38.460 -0.092 0.000 1.062 142 Y HN 0.021 nan 8.280 nan 0.000 0.522 143 K N -0.136 120.297 120.400 0.055 0.000 2.393 143 K HA 0.087 4.404 4.320 -0.005 0.000 0.193 143 K C 0.832 177.441 176.600 0.015 0.000 1.026 143 K CA 0.534 56.843 56.287 0.037 0.000 1.064 143 K CB 0.474 32.993 32.500 0.032 0.000 0.833 143 K HN 0.208 nan 8.250 nan 0.000 0.521 144 V N -2.468 117.446 119.914 0.000 0.000 2.988 144 V HA 0.304 4.421 4.120 -0.005 0.000 0.356 144 V C 0.237 176.348 176.094 0.028 0.000 1.380 144 V CA -1.012 61.293 62.300 0.009 0.000 1.184 144 V CB -0.982 30.840 31.823 -0.002 0.000 1.204 144 V HN -0.023 nan 8.190 nan 0.000 0.530 145 C N 2.379 121.694 119.300 0.025 0.000 2.470 145 C HA 0.337 4.794 4.460 -0.005 0.000 0.350 145 C C 1.961 177.014 174.990 0.105 0.000 1.341 145 C CA 0.663 59.721 59.018 0.068 0.000 2.440 145 C CB 1.173 28.840 27.740 -0.121 0.000 2.295 145 C HN 0.813 nan 8.230 nan 0.000 0.645 146 D N 0.052 120.583 120.400 0.220 0.000 2.363 146 D HA -0.009 4.628 4.640 -0.005 0.000 0.226 146 D C 0.311 176.706 176.300 0.158 0.000 1.020 146 D CA 0.513 54.631 54.000 0.196 0.000 0.892 146 D CB -0.543 40.403 40.800 0.243 0.000 0.900 146 D HN 0.398 nan 8.370 nan 0.000 0.531 147 V N -4.444 115.530 119.914 0.099 0.000 2.823 147 V HA 0.646 4.763 4.120 -0.005 0.000 0.312 147 V C -3.002 173.068 176.094 -0.040 0.000 1.072 147 V CA -2.551 59.767 62.300 0.029 0.000 0.937 147 V CB 1.861 33.694 31.823 0.016 0.000 1.013 147 V HN -0.318 nan 8.190 nan 0.000 0.430 148 P HA 0.145 nan 4.420 nan 0.000 0.267 148 P C 0.852 178.124 177.300 -0.047 0.000 1.200 148 P CA -0.212 62.875 63.100 -0.022 0.000 0.772 148 P CB 0.644 32.339 31.700 -0.009 0.000 0.855 149 L N 3.284 124.498 121.223 -0.014 0.000 2.064 149 L HA -0.274 4.063 4.340 -0.005 0.000 0.216 149 L C 1.379 178.243 176.870 -0.010 0.000 1.077 149 L CA 2.531 57.379 54.840 0.013 0.000 0.766 149 L CB -1.268 40.829 42.059 0.064 0.000 0.890 149 L HN 0.424 nan 8.230 nan 0.000 0.435 150 D N -1.999 118.386 120.400 -0.026 0.000 2.348 150 D HA -0.202 4.435 4.640 -0.005 0.000 0.216 150 D C 1.927 178.185 176.300 -0.070 0.000 0.970 150 D CA 0.797 54.765 54.000 -0.052 0.000 0.889 150 D CB -0.528 40.248 40.800 -0.040 0.000 0.912 150 D HN 0.598 nan 8.370 nan 0.000 0.524 151 Q N -0.206 119.553 119.800 -0.069 0.000 2.392 151 Q HA 0.171 4.508 4.340 -0.005 0.000 0.203 151 Q C 0.298 176.231 176.000 -0.112 0.000 0.917 151 Q CA -0.204 55.557 55.803 -0.070 0.000 0.939 151 Q CB 0.300 29.016 28.738 -0.037 0.000 1.063 151 Q HN 0.349 nan 8.270 nan 0.000 0.516 152 L N 3.595 124.722 121.223 -0.161 0.000 2.453 152 L HA 0.147 4.484 4.340 -0.005 0.000 0.272 152 L C -1.869 174.898 176.870 -0.170 0.000 1.182 152 L CA -1.494 53.201 54.840 -0.243 0.000 0.858 152 L CB 0.278 42.211 42.059 -0.210 0.000 1.120 152 L HN 0.083 nan 8.230 nan 0.000 0.474 153 P HA 0.049 nan 4.420 nan 0.000 0.269 153 P C -0.429 176.602 177.300 -0.448 0.000 1.215 153 P CA -0.304 62.646 63.100 -0.250 0.000 0.780 153 P CB 0.874 32.468 31.700 -0.178 0.000 0.898 154 R N 0.195 120.385 120.500 -0.517 0.000 2.397 154 R HA 0.233 4.570 4.340 -0.005 0.000 0.241 154 R C 0.228 175.892 176.300 -1.061 0.000 0.914 154 R CA 0.192 55.885 56.100 -0.679 0.000 1.071 154 R CB 0.052 30.122 30.300 -0.382 0.000 1.116 154 R HN 0.750 nan 8.270 nan 0.000 0.524 155 S N -1.555 113.596 115.700 -0.916 0.000 2.622 155 S HA 0.449 4.916 4.470 -0.005 0.000 0.275 155 S C -1.550 172.776 174.600 -0.457 0.000 1.112 155 S CA -1.147 56.620 58.200 -0.721 0.000 0.837 155 S CB 1.672 64.564 63.200 -0.513 0.000 1.082 155 S HN 0.032 nan 8.310 nan 0.000 0.456 156 E N 0.641 120.616 120.200 -0.374 0.000 2.352 156 E HA 0.559 4.906 4.350 -0.005 0.000 0.280 156 E C -0.973 175.443 176.600 -0.307 0.000 0.930 156 E CA -0.911 55.322 56.400 -0.280 0.000 0.765 156 E CB 2.302 31.888 29.700 -0.190 0.000 1.219 156 E HN 0.862 nan 8.360 nan 0.000 0.434 157 S N 1.114 116.663 115.700 -0.251 0.000 2.669 157 S HA 0.221 4.688 4.470 -0.005 0.000 0.270 157 S C 0.949 175.388 174.600 -0.268 0.000 1.225 157 S CA -0.703 57.349 58.200 -0.246 0.000 0.991 157 S CB 1.072 64.137 63.200 -0.224 0.000 0.987 157 S HN 0.566 nan 8.310 nan 0.000 0.552 158 L N 1.194 122.261 121.223 -0.260 0.000 2.042 158 L HA -0.052 4.285 4.340 -0.005 0.000 0.210 158 L C 2.526 179.203 176.870 -0.321 0.000 1.076 158 L CA 2.093 56.809 54.840 -0.207 0.000 0.749 158 L CB -1.054 40.986 42.059 -0.031 0.000 0.893 158 L HN 0.976 nan 8.230 nan 0.000 0.432 159 K N -0.665 119.273 120.400 -0.771 0.000 2.044 159 K HA -0.233 4.083 4.320 -0.005 0.000 0.210 159 K C 1.760 178.208 176.600 -0.253 0.000 1.049 159 K CA 1.997 57.873 56.287 -0.686 0.000 0.927 159 K CB -0.218 31.793 32.500 -0.816 0.000 0.713 159 K HN 0.427 nan 8.250 nan 0.000 0.443 160 D N 0.068 120.339 120.400 -0.216 0.000 2.178 160 D HA -0.135 4.502 4.640 -0.005 0.000 0.201 160 D C 1.930 178.194 176.300 -0.061 0.000 0.980 160 D CA 1.084 55.017 54.000 -0.113 0.000 0.842 160 D CB -0.056 40.674 40.800 -0.116 0.000 0.948 160 D HN 0.096 nan 8.370 nan 0.000 0.472 161 V N 1.278 121.145 119.914 -0.077 0.000 2.270 161 V HA -0.215 3.902 4.120 -0.005 0.000 0.245 161 V C 2.540 178.614 176.094 -0.033 0.000 1.043 161 V CA 1.084 63.366 62.300 -0.030 0.000 1.014 161 V CB -0.589 31.216 31.823 -0.031 0.000 0.645 161 V HN 0.126 nan 8.190 nan 0.000 0.447 162 L N 0.565 121.777 121.223 -0.019 0.000 2.043 162 L HA -0.227 4.110 4.340 -0.005 0.000 0.212 162 L C 2.379 179.231 176.870 -0.030 0.000 1.075 162 L CA 2.080 56.917 54.840 -0.005 0.000 0.752 162 L CB -0.757 41.349 42.059 0.078 0.000 0.891 162 L HN 0.402 nan 8.230 nan 0.000 0.432 163 E N -0.624 119.565 120.200 -0.018 0.000 2.106 163 E HA -0.239 4.108 4.350 -0.005 0.000 0.192 163 E C 2.018 178.609 176.600 -0.014 0.000 0.984 163 E CA 1.232 57.626 56.400 -0.010 0.000 0.806 163 E CB -0.104 29.597 29.700 0.000 0.000 0.750 163 E HN 0.576 nan 8.360 nan 0.000 0.458 164 R N 0.800 121.286 120.500 -0.024 0.000 2.275 164 R HA 0.023 4.360 4.340 -0.005 0.000 0.199 164 R C 1.897 178.070 176.300 -0.212 0.000 0.989 164 R CA 0.592 56.643 56.100 -0.083 0.000 1.016 164 R CB -0.677 29.613 30.300 -0.016 0.000 0.918 164 R HN 0.176 nan 8.270 nan 0.000 0.473 165 L N -0.373 120.764 121.223 -0.144 0.000 2.162 165 L HA 0.188 4.525 4.340 -0.005 0.000 0.205 165 L C 1.872 178.718 176.870 -0.040 0.000 1.086 165 L CA 0.816 55.584 54.840 -0.119 0.000 0.778 165 L CB -0.067 41.941 42.059 -0.085 0.000 0.928 165 L HN 0.250 nan 8.230 nan 0.000 0.446 166 L N 0.275 121.460 121.223 -0.064 0.000 2.042 166 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 166 L C -0.434 176.449 176.870 0.022 0.000 1.076 166 L CA 1.428 56.232 54.840 -0.060 0.000 0.749 166 L CB -1.314 40.669 42.059 -0.127 0.000 0.893 166 L HN 0.276 nan 8.230 nan 0.000 0.432 167 P HA -0.186 nan 4.420 nan 0.000 0.223 167 P C 0.968 178.290 177.300 0.036 0.000 1.151 167 P CA 1.100 64.214 63.100 0.024 0.000 0.787 167 P CB -0.008 31.713 31.700 0.035 0.000 0.788 168 Y N -0.926 119.304 120.300 -0.116 0.000 2.220 168 Y HA -0.117 4.429 4.550 -0.006 0.000 0.291 168 Y C 2.287 178.080 175.900 -0.178 0.000 1.129 168 Y CA 1.036 59.038 58.100 -0.162 0.000 1.161 168 Y CB -0.899 37.434 38.460 -0.212 0.000 0.997 168 Y HN 0.018 nan 8.280 nan 0.000 0.522 169 W N 1.249 122.420 121.300 -0.216 0.000 2.332 169 W HA -0.306 4.351 4.660 -0.004 0.000 0.321 169 W C 1.532 177.897 176.519 -0.257 0.000 1.219 169 W CA 2.172 59.350 57.345 -0.278 0.000 1.277 169 W CB -0.695 28.637 29.460 -0.212 0.000 1.161 169 W HN 0.117 nan 8.180 nan 0.000 0.476 170 N N 0.490 119.053 118.700 -0.229 0.000 2.142 170 N HA -0.160 4.577 4.740 -0.005 0.000 0.186 170 N C 1.559 176.884 175.510 -0.308 0.000 1.023 170 N CA 1.981 54.868 53.050 -0.272 0.000 0.852 170 N CB -0.589 37.871 38.487 -0.045 0.000 0.998 170 N HN 0.462 nan 8.380 nan 0.000 0.424 171 E N -0.663 119.384 120.200 -0.254 0.000 2.340 171 E HA 0.032 4.379 4.350 -0.005 0.000 0.194 171 E C 1.628 178.046 176.600 -0.303 0.000 0.996 171 E CA 0.282 56.552 56.400 -0.216 0.000 0.869 171 E CB 0.501 30.135 29.700 -0.110 0.000 0.835 171 E HN 0.064 nan 8.360 nan 0.000 0.493 172 R N 0.645 120.846 120.500 -0.497 0.000 2.125 172 R HA 0.204 4.541 4.340 -0.005 0.000 0.195 172 R C 1.867 177.774 176.300 -0.655 0.000 1.138 172 R CA 0.592 56.344 56.100 -0.579 0.000 1.123 172 R CB -0.315 29.424 30.300 -0.935 0.000 1.049 172 R HN -0.013 nan 8.270 nan 0.000 0.503 173 I N 0.825 120.807 120.570 -0.981 0.000 2.193 173 I HA -0.045 4.122 4.170 -0.005 0.000 0.240 173 I C 2.289 177.884 176.117 -0.870 0.000 1.084 173 I CA 1.279 62.000 61.300 -0.964 0.000 1.365 173 I CB -0.514 36.898 38.000 -0.981 0.000 1.064 173 I HN 0.248 nan 8.210 nan 0.000 0.410 174 A N 1.522 123.579 122.820 -1.272 0.000 1.908 174 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 174 A C 0.005 177.230 177.584 -0.598 0.000 1.181 174 A CA 1.833 53.155 52.037 -1.192 0.000 0.627 174 A CB -1.955 16.300 19.000 -1.242 0.000 0.818 174 A HN 0.294 nan 8.150 nan 0.000 0.445 175 P HA -0.107 nan 4.420 nan 0.000 0.220 175 P C 1.160 178.327 177.300 -0.221 0.000 1.148 175 P CA 1.000 63.931 63.100 -0.281 0.000 0.803 175 P CB 0.053 31.620 31.700 -0.222 0.000 0.782 176 E N -0.645 119.427 120.200 -0.213 0.000 2.112 176 E HA -0.051 4.296 4.350 -0.005 0.000 0.190 176 E C 2.097 178.624 176.600 -0.122 0.000 0.979 176 E CA 0.839 57.178 56.400 -0.101 0.000 0.814 176 E CB -0.865 28.842 29.700 0.011 0.000 0.762 176 E HN 0.112 nan 8.360 nan 0.000 0.460 177 V N 2.123 121.912 119.914 -0.208 0.000 2.287 177 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 177 V C 2.570 178.359 176.094 -0.507 0.000 1.053 177 V CA 1.467 63.616 62.300 -0.251 0.000 1.027 177 V CB -0.631 31.052 31.823 -0.232 0.000 0.646 177 V HN 0.212 nan 8.190 nan 0.000 0.447 178 L N -0.386 120.521 121.223 -0.526 0.000 2.265 178 L HA -0.149 4.188 4.340 -0.005 0.000 0.215 178 L C 2.629 179.381 176.870 -0.196 0.000 1.117 178 L CA 1.322 55.859 54.840 -0.504 0.000 0.782 178 L CB -0.519 41.369 42.059 -0.285 0.000 0.914 178 L HN 0.306 nan 8.230 nan 0.000 0.441 179 R N -0.064 120.361 120.500 -0.125 0.000 2.307 179 R HA 0.021 4.358 4.340 -0.005 0.000 0.199 179 R C 1.413 177.739 176.300 0.045 0.000 1.000 179 R CA 0.690 56.777 56.100 -0.021 0.000 1.023 179 R CB -0.047 30.241 30.300 -0.019 0.000 0.908 179 R HN 0.489 nan 8.270 nan 0.000 0.473 180 G N 1.457 110.298 108.800 0.068 0.000 2.157 180 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.239 180 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.239 180 G C -0.107 174.864 174.900 0.118 0.000 0.982 180 G CA -0.254 44.942 45.100 0.160 0.000 0.650 180 G HN 0.222 nan 8.290 nan 0.000 0.527 181 K N 0.960 121.408 120.400 0.080 0.000 2.295 181 K HA 0.415 4.732 4.320 -0.005 0.000 0.270 181 K C -0.046 176.636 176.600 0.137 0.000 1.011 181 K CA 0.187 56.532 56.287 0.097 0.000 0.953 181 K CB 0.691 33.240 32.500 0.083 0.000 0.956 181 K HN 0.115 nan 8.250 nan 0.000 0.477 182 T N 3.778 118.426 114.554 0.156 0.000 2.727 182 T HA 0.279 4.626 4.350 -0.005 0.000 0.298 182 T C 0.046 174.963 174.700 0.362 0.000 0.942 182 T CA -0.579 61.653 62.100 0.219 0.000 0.997 182 T CB 0.128 69.056 68.868 0.101 0.000 0.917 182 T HN 0.212 nan 8.240 nan 0.000 0.487 183 I N 3.823 124.627 120.570 0.390 0.000 2.460 183 I HA 0.462 4.629 4.170 -0.005 0.000 0.298 183 I C -0.198 176.127 176.117 0.347 0.000 0.989 183 I CA -1.686 59.826 61.300 0.354 0.000 1.173 183 I CB 1.477 39.671 38.000 0.323 0.000 1.338 183 I HN 0.452 nan 8.210 nan 0.000 0.456 184 L N 7.513 128.755 121.223 0.031 0.000 2.305 184 L HA 0.584 4.921 4.340 -0.005 0.000 0.284 184 L C -0.754 176.072 176.870 -0.074 0.000 1.013 184 L CA 0.016 54.675 54.840 -0.302 0.000 0.819 184 L CB 0.831 42.251 42.059 -1.065 0.000 1.227 184 L HN 0.370 nan 8.230 nan 0.000 0.417 185 I N 3.972 124.540 120.570 -0.003 0.000 2.330 185 I HA 0.283 4.450 4.170 -0.005 0.000 0.289 185 I C 0.018 176.107 176.117 -0.047 0.000 1.001 185 I CA -0.351 60.982 61.300 0.054 0.000 1.193 185 I CB 1.663 39.727 38.000 0.107 0.000 1.345 185 I HN 0.609 nan 8.210 nan 0.000 0.461 186 S N 5.746 121.403 115.700 -0.071 0.000 2.466 186 S HA 0.737 5.204 4.470 -0.005 0.000 0.313 186 S C -0.061 174.442 174.600 -0.162 0.000 1.078 186 S CA -0.305 57.818 58.200 -0.128 0.000 1.115 186 S CB 0.225 63.328 63.200 -0.160 0.000 1.006 186 S HN 0.742 nan 8.310 nan 0.000 0.487 187 A N 4.569 127.285 122.820 -0.173 0.000 3.837 187 A HA 0.825 5.142 4.320 -0.005 0.000 0.167 187 A C -0.634 176.722 177.584 -0.379 0.000 0.997 187 A CA -0.566 51.331 52.037 -0.233 0.000 0.865 187 A CB 0.663 19.622 19.000 -0.069 0.000 1.484 187 A HN 0.807 nan 8.150 nan 0.000 0.688 188 H N -2.214 116.871 119.070 0.026 0.000 2.864 188 H HA 0.421 4.974 4.556 -0.005 0.000 0.354 188 H C 1.372 176.686 175.328 -0.023 0.000 1.208 188 H CA -0.059 56.003 56.048 0.024 0.000 1.191 188 H CB 1.334 31.159 29.762 0.105 0.000 1.889 188 H HN 0.763 nan 8.280 nan 0.000 0.574 189 G N 0.349 109.216 108.800 0.111 0.000 2.459 189 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.217 189 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.217 189 G C 1.201 176.151 174.900 0.083 0.000 1.183 189 G CA 0.701 45.841 45.100 0.067 0.000 0.776 189 G HN 0.515 nan 8.290 nan 0.000 0.552 190 N N 0.667 119.434 118.700 0.113 0.000 2.173 190 N HA -0.096 4.641 4.740 -0.005 0.000 0.184 190 N C 2.761 178.306 175.510 0.059 0.000 1.025 190 N CA 1.522 54.618 53.050 0.077 0.000 0.852 190 N CB -0.302 38.215 38.487 0.050 0.000 0.998 190 N HN 0.430 nan 8.380 nan 0.000 0.427 191 S N 1.102 116.850 115.700 0.080 0.000 2.383 191 S HA -0.155 4.311 4.470 -0.005 0.000 0.229 191 S C 2.278 176.889 174.600 0.017 0.000 1.030 191 S CA 1.669 59.898 58.200 0.048 0.000 1.002 191 S CB -0.670 62.573 63.200 0.072 0.000 0.829 191 S HN 0.419 nan 8.310 nan 0.000 0.467 192 S N 2.488 118.197 115.700 0.015 0.000 2.356 192 S HA -0.114 4.353 4.470 -0.005 0.000 0.223 192 S C 2.004 176.584 174.600 -0.034 0.000 1.032 192 S CA 0.927 59.112 58.200 -0.024 0.000 1.005 192 S CB -0.646 62.532 63.200 -0.036 0.000 0.867 192 S HN 0.554 nan 8.310 nan 0.000 0.449 193 R N 1.534 122.033 120.500 -0.003 0.000 2.083 193 R HA -0.051 4.286 4.340 -0.005 0.000 0.237 193 R C 2.562 178.870 176.300 0.013 0.000 1.137 193 R CA 1.429 57.534 56.100 0.009 0.000 0.951 193 R CB -0.833 29.496 30.300 0.048 0.000 0.851 193 R HN 0.548 nan 8.270 nan 0.000 0.434 194 A N 1.191 124.026 122.820 0.025 0.000 1.877 194 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 194 A C 2.112 179.688 177.584 -0.012 0.000 1.186 194 A CA 1.103 53.162 52.037 0.037 0.000 0.620 194 A CB -0.667 18.351 19.000 0.029 0.000 0.822 194 A HN 0.388 nan 8.150 nan 0.000 0.443 195 L N -0.251 120.935 121.223 -0.062 0.000 2.056 195 L HA -0.091 4.246 4.340 -0.005 0.000 0.207 195 L C 2.350 179.131 176.870 -0.147 0.000 1.078 195 L CA 1.735 56.488 54.840 -0.145 0.000 0.749 195 L CB -0.853 41.105 42.059 -0.169 0.000 0.901 195 L HN 0.445 nan 8.230 nan 0.000 0.433 196 L N -0.098 121.059 121.223 -0.112 0.000 2.046 196 L HA -0.264 4.073 4.340 -0.005 0.000 0.208 196 L C 2.685 179.518 176.870 -0.061 0.000 1.077 196 L CA 1.351 56.128 54.840 -0.105 0.000 0.747 196 L CB -0.524 41.453 42.059 -0.138 0.000 0.896 196 L HN 0.307 nan 8.230 nan 0.000 0.432 197 K N -0.379 120.000 120.400 -0.035 0.000 2.044 197 K HA -0.304 4.013 4.320 -0.005 0.000 0.210 197 K C 2.179 178.753 176.600 -0.043 0.000 1.049 197 K CA 2.098 58.366 56.287 -0.032 0.000 0.927 197 K CB -0.155 32.336 32.500 -0.015 0.000 0.713 197 K HN 0.322 nan 8.250 nan 0.000 0.443 198 H N 0.278 119.269 119.070 -0.131 0.000 2.326 198 H HA -0.020 4.533 4.556 -0.005 0.000 0.301 198 H C 1.915 177.137 175.328 -0.175 0.000 1.081 198 H CA 1.909 57.865 56.048 -0.153 0.000 1.334 198 H CB -0.074 29.564 29.762 -0.207 0.000 1.385 198 H HN 0.132 nan 8.280 nan 0.000 0.504 199 L N -0.090 120.989 121.223 -0.240 0.000 2.156 199 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 199 L C 1.887 178.656 176.870 -0.169 0.000 1.095 199 L CA 1.409 56.094 54.840 -0.259 0.000 0.770 199 L CB -0.235 41.671 42.059 -0.256 0.000 0.914 199 L HN 0.427 nan 8.230 nan 0.000 0.439 200 E N -0.258 119.871 120.200 -0.120 0.000 2.447 200 E HA 0.077 4.424 4.350 -0.005 0.000 0.195 200 E C 1.025 177.571 176.600 -0.090 0.000 1.028 200 E CA 0.410 56.765 56.400 -0.075 0.000 0.876 200 E CB 0.357 30.045 29.700 -0.020 0.000 0.885 200 E HN 0.478 nan 8.360 nan 0.000 0.500 201 G N 2.212 110.936 108.800 -0.125 0.000 2.246 201 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.273 201 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.273 201 G C 0.063 174.911 174.900 -0.087 0.000 1.055 201 G CA -0.029 45.002 45.100 -0.114 0.000 0.851 201 G HN 0.181 nan 8.290 nan 0.000 0.500 202 I N 1.457 121.977 120.570 -0.083 0.000 2.519 202 I HA 0.328 4.494 4.170 -0.005 0.000 0.287 202 I C 1.473 177.521 176.117 -0.114 0.000 1.047 202 I CA 0.120 61.374 61.300 -0.076 0.000 1.381 202 I CB 1.235 39.204 38.000 -0.052 0.000 1.417 202 I HN 0.446 nan 8.210 nan 0.000 0.540 203 S N 3.188 118.823 115.700 -0.108 0.000 2.593 203 S HA 0.067 4.534 4.470 -0.005 0.000 0.269 203 S C 0.659 175.122 174.600 -0.228 0.000 1.334 203 S CA -0.656 57.462 58.200 -0.137 0.000 1.015 203 S CB 0.940 64.086 63.200 -0.089 0.000 0.912 203 S HN 0.585 nan 8.310 nan 0.000 0.541 204 D N 1.383 121.604 120.400 -0.299 0.000 2.221 204 D HA -0.073 4.564 4.640 -0.005 0.000 0.204 204 D C 1.611 177.780 176.300 -0.219 0.000 0.982 204 D CA 1.516 55.231 54.000 -0.475 0.000 0.857 204 D CB -0.268 40.325 40.800 -0.344 0.000 0.934 204 D HN 0.744 nan 8.370 nan 0.000 0.475 205 E N 0.246 120.378 120.200 -0.114 0.000 2.076 205 E HA -0.059 4.288 4.350 -0.005 0.000 0.190 205 E C 1.505 178.083 176.600 -0.035 0.000 0.979 205 E CA 0.765 57.138 56.400 -0.045 0.000 0.807 205 E CB 0.001 29.685 29.700 -0.028 0.000 0.761 205 E HN 0.143 nan 8.360 nan 0.000 0.454 206 D N 0.007 120.376 120.400 -0.052 0.000 2.194 206 D HA -0.056 4.581 4.640 -0.005 0.000 0.204 206 D C 1.785 178.073 176.300 -0.020 0.000 0.964 206 D CA 0.259 54.242 54.000 -0.029 0.000 0.846 206 D CB -0.094 40.686 40.800 -0.033 0.000 0.962 206 D HN 0.046 nan 8.370 nan 0.000 0.490 207 I N 1.570 122.106 120.570 -0.057 0.000 2.236 207 I HA -0.266 3.901 4.170 -0.005 0.000 0.249 207 I C 1.819 177.955 176.117 0.032 0.000 1.102 207 I CA 0.951 62.236 61.300 -0.026 0.000 1.365 207 I CB -0.155 37.799 38.000 -0.076 0.000 1.051 207 I HN -0.029 nan 8.210 nan 0.000 0.420 208 I N 0.552 121.146 120.570 0.040 0.000 2.454 208 I HA -0.239 3.928 4.170 -0.005 0.000 0.254 208 I C 1.498 177.656 176.117 0.069 0.000 1.156 208 I CA 1.293 62.637 61.300 0.073 0.000 1.433 208 I CB -1.526 36.520 38.000 0.076 0.000 1.082 208 I HN 0.380 nan 8.210 nan 0.000 0.432 209 N N 0.616 119.349 118.700 0.056 0.000 2.254 209 N HA 0.177 4.914 4.740 -0.005 0.000 0.190 209 N C 0.743 176.296 175.510 0.071 0.000 1.107 209 N CA -0.059 53.026 53.050 0.058 0.000 0.869 209 N CB 0.875 39.388 38.487 0.044 0.000 0.983 209 N HN 0.247 nan 8.380 nan 0.000 0.487 210 I N 2.048 122.666 120.570 0.080 0.000 2.775 210 I HA -0.102 4.065 4.170 -0.005 0.000 0.290 210 I C 0.773 176.971 176.117 0.135 0.000 1.203 210 I CA 0.428 61.797 61.300 0.115 0.000 1.433 210 I CB 0.517 38.591 38.000 0.122 0.000 1.354 210 I HN 0.064 nan 8.210 nan 0.000 0.579 211 T N 5.942 120.607 114.554 0.186 0.000 2.780 211 T HA 0.540 4.887 4.350 -0.005 0.000 0.294 211 T C -0.354 174.475 174.700 0.215 0.000 0.949 211 T CA -0.724 61.478 62.100 0.169 0.000 1.074 211 T CB 0.503 69.459 68.868 0.146 0.000 0.910 211 T HN 0.367 nan 8.240 nan 0.000 0.501 212 L N 5.469 126.743 121.223 0.086 0.000 2.433 212 L HA 0.377 4.714 4.340 -0.005 0.000 0.256 212 L C -2.182 174.640 176.870 -0.080 0.000 1.063 212 L CA -2.198 52.665 54.840 0.039 0.000 0.922 212 L CB 1.488 43.568 42.059 0.035 0.000 1.238 212 L HN 0.498 nan 8.230 nan 0.000 0.466 213 P HA 0.106 nan 4.420 nan 0.000 0.272 213 P C -0.085 177.115 177.300 -0.168 0.000 1.230 213 P CA -0.132 62.830 63.100 -0.230 0.000 0.788 213 P CB 0.803 32.269 31.700 -0.390 0.000 0.949 214 T N -4.015 110.461 114.554 -0.130 0.000 2.902 214 T HA 0.481 4.828 4.350 -0.005 0.000 0.280 214 T C 1.138 175.782 174.700 -0.093 0.000 0.992 214 T CA 0.114 62.146 62.100 -0.112 0.000 1.015 214 T CB 0.332 69.137 68.868 -0.104 0.000 1.044 214 T HN 0.764 nan 8.240 nan 0.000 0.520 215 G N 0.106 108.863 108.800 -0.072 0.000 2.212 215 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.267 215 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.267 215 G C 0.015 174.885 174.900 -0.050 0.000 1.002 215 G CA 0.312 45.382 45.100 -0.050 0.000 0.729 215 G HN 1.126 nan 8.290 nan 0.000 0.517 216 V N 0.913 120.789 119.914 -0.063 0.000 2.448 216 V HA 0.460 4.577 4.120 -0.005 0.000 0.295 216 V C -1.987 174.114 176.094 0.012 0.000 1.025 216 V CA -1.897 60.379 62.300 -0.040 0.000 0.859 216 V CB 2.204 33.960 31.823 -0.111 0.000 0.988 216 V HN 0.047 nan 8.190 nan 0.000 0.431 217 P HA 0.228 nan 4.420 nan 0.000 0.266 217 P C -0.599 176.766 177.300 0.108 0.000 1.215 217 P CA 0.292 63.395 63.100 0.005 0.000 0.763 217 P CB 0.217 31.875 31.700 -0.070 0.000 0.806 218 I N 4.393 125.025 120.570 0.103 0.000 2.307 218 I HA 0.218 4.385 4.170 -0.005 0.000 0.289 218 I C 0.250 176.409 176.117 0.070 0.000 1.021 218 I CA -0.863 60.520 61.300 0.138 0.000 1.224 218 I CB 0.887 38.945 38.000 0.096 0.000 1.376 218 I HN 0.180 nan 8.210 nan 0.000 0.470 219 L N 8.050 129.321 121.223 0.080 0.000 2.276 219 L HA 0.459 4.796 4.340 -0.005 0.000 0.286 219 L C -0.991 175.937 176.870 0.096 0.000 1.061 219 L CA 0.012 54.913 54.840 0.101 0.000 0.807 219 L CB 0.614 42.753 42.059 0.133 0.000 1.177 219 L HN 0.418 nan 8.230 nan 0.000 0.429 220 L N 5.085 126.374 121.223 0.110 0.000 2.341 220 L HA 0.501 4.838 4.340 -0.005 0.000 0.278 220 L C -0.296 176.647 176.870 0.122 0.000 1.005 220 L CA -0.316 54.583 54.840 0.098 0.000 0.818 220 L CB 1.754 43.864 42.059 0.086 0.000 1.259 220 L HN 0.706 nan 8.230 nan 0.000 0.418 221 E N 4.074 124.332 120.200 0.098 0.000 2.156 221 E HA 0.600 4.947 4.350 -0.005 0.000 0.279 221 E C -1.072 175.596 176.600 0.113 0.000 0.965 221 E CA -0.461 56.004 56.400 0.107 0.000 0.789 221 E CB 2.061 31.802 29.700 0.068 0.000 1.098 221 E HN 0.380 nan 8.360 nan 0.000 0.397 222 L N 2.547 123.874 121.223 0.174 0.000 2.354 222 L HA 0.417 4.754 4.340 -0.005 0.000 0.269 222 L C -0.046 176.955 176.870 0.218 0.000 1.005 222 L CA -1.194 53.770 54.840 0.207 0.000 0.819 222 L CB 1.398 43.626 42.059 0.283 0.000 1.311 222 L HN 0.564 nan 8.230 nan 0.000 0.423 223 D N -0.249 120.251 120.400 0.167 0.000 2.478 223 D HA 0.091 4.728 4.640 -0.005 0.000 0.274 223 D C 0.733 177.180 176.300 0.244 0.000 1.234 223 D CA -0.504 53.572 54.000 0.126 0.000 1.069 223 D CB 0.479 41.320 40.800 0.069 0.000 1.113 223 D HN 0.614 nan 8.370 nan 0.000 0.571 224 E N -0.814 119.493 120.200 0.179 0.000 2.267 224 E HA -0.175 4.172 4.350 -0.005 0.000 0.197 224 E C 0.860 177.575 176.600 0.191 0.000 0.998 224 E CA 1.109 57.656 56.400 0.245 0.000 0.830 224 E CB -0.538 29.246 29.700 0.140 0.000 0.751 224 E HN 0.326 nan 8.360 nan 0.000 0.491 225 N N 0.678 119.463 118.700 0.142 0.000 2.336 225 N HA 0.130 4.867 4.740 -0.005 0.000 0.189 225 N C -0.079 175.519 175.510 0.146 0.000 1.113 225 N CA 0.230 53.349 53.050 0.115 0.000 0.858 225 N CB 0.435 38.969 38.487 0.078 0.000 0.970 225 N HN 0.132 nan 8.380 nan 0.000 0.471 226 L N 0.093 121.430 121.223 0.191 0.000 3.598 226 L HA -0.258 4.079 4.340 -0.005 0.000 0.422 226 L C -0.380 176.602 176.870 0.186 0.000 1.262 226 L CA 0.488 55.474 54.840 0.243 0.000 0.889 226 L CB -1.409 40.831 42.059 0.301 0.000 1.857 226 L HN 0.132 nan 8.230 nan 0.000 0.858 227 R N 0.331 120.899 120.500 0.113 0.000 2.514 227 R HA 0.746 5.083 4.340 -0.005 0.000 0.301 227 R C 0.554 176.878 176.300 0.040 0.000 0.962 227 R CA 0.125 56.246 56.100 0.035 0.000 0.882 227 R CB 1.549 31.853 30.300 0.007 0.000 1.143 227 R HN 0.273 nan 8.270 nan 0.000 0.452 228 A N 2.459 125.282 122.820 0.005 0.000 2.540 228 A HA 0.136 4.453 4.320 -0.005 0.000 0.239 228 A C -0.030 177.560 177.584 0.009 0.000 1.061 228 A CA -0.087 51.958 52.037 0.014 0.000 0.758 228 A CB 0.289 19.285 19.000 -0.008 0.000 0.991 228 A HN 0.452 nan 8.150 nan 0.000 0.502 229 V N 3.565 123.490 119.914 0.019 0.000 2.364 229 V HA 0.583 4.700 4.120 -0.005 0.000 0.272 229 V C 1.084 177.173 176.094 -0.008 0.000 1.036 229 V CA 0.789 63.092 62.300 0.005 0.000 0.880 229 V CB -0.041 31.789 31.823 0.011 0.000 0.991 229 V HN 1.973 nan 8.190 nan 0.000 0.460 230 G N 7.365 116.151 108.800 -0.025 0.000 2.894 230 G HA2 -0.137 3.819 3.960 -0.005 0.000 0.247 230 G HA3 -0.137 3.819 3.960 -0.005 0.000 0.247 230 G C -2.386 172.475 174.900 -0.065 0.000 1.442 230 G CA -0.398 44.674 45.100 -0.046 0.000 0.897 230 G HN 0.709 nan 8.290 nan 0.000 0.550 231 P HA 0.233 nan 4.420 nan 0.000 0.276 231 P C 0.372 177.554 177.300 -0.196 0.000 1.244 231 P CA -0.226 62.753 63.100 -0.201 0.000 0.801 231 P CB 0.374 31.893 31.700 -0.302 0.000 1.006 232 H N 0.539 119.521 119.070 -0.146 0.000 2.948 232 H HA 0.139 4.692 4.556 -0.005 0.000 0.351 232 H C -0.716 174.422 175.328 -0.317 0.000 1.079 232 H CA 0.043 55.977 56.048 -0.191 0.000 1.407 232 H CB 0.248 29.893 29.762 -0.195 0.000 1.373 232 H HN 0.425 nan 8.280 nan 0.000 0.605 233 Q N 2.118 121.825 119.800 -0.154 0.000 2.365 233 Q HA 0.377 4.714 4.340 -0.005 0.000 0.269 233 Q C -1.001 174.903 176.000 -0.160 0.000 1.061 233 Q CA -0.672 54.998 55.803 -0.222 0.000 0.816 233 Q CB 2.295 30.994 28.738 -0.064 0.000 1.325 233 Q HN 0.516 nan 8.270 nan 0.000 0.446 234 F N 1.812 121.819 119.950 0.095 0.000 2.396 234 F HA 0.366 4.889 4.527 -0.005 0.000 0.343 234 F C 0.074 175.906 175.800 0.053 0.000 1.104 234 F CA -0.799 57.245 58.000 0.072 0.000 1.161 234 F CB 0.703 39.741 39.000 0.063 0.000 1.146 234 F HN 0.180 nan 8.300 nan 0.000 0.522 235 L N 2.429 123.791 121.223 0.232 0.000 2.344 235 L HA 0.838 5.175 4.340 -0.005 0.000 0.272 235 L C 0.559 177.500 176.870 0.119 0.000 1.035 235 L CA -0.497 54.431 54.840 0.146 0.000 0.807 235 L CB 1.429 43.549 42.059 0.103 0.000 1.237 235 L HN 0.911 nan 8.230 nan 0.000 0.442 236 G N 1.688 110.551 108.800 0.105 0.000 2.447 236 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.220 236 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.220 236 G C -1.033 173.909 174.900 0.071 0.000 1.261 236 G CA -0.525 44.623 45.100 0.081 0.000 1.000 236 G HN 0.713 nan 8.290 nan 0.000 0.515 237 D N 0.108 120.540 120.400 0.053 0.000 2.382 237 D HA 0.370 5.007 4.640 -0.005 0.000 0.259 237 D C 1.478 177.802 176.300 0.041 0.000 1.224 237 D CA 0.275 54.301 54.000 0.042 0.000 0.894 237 D CB 1.347 42.166 40.800 0.031 0.000 1.127 237 D HN 0.612 nan 8.370 nan 0.000 0.487 238 Q N 3.345 123.172 119.800 0.045 0.000 2.226 238 Q HA -0.205 4.132 4.340 -0.005 0.000 0.204 238 Q C 1.598 177.617 176.000 0.031 0.000 0.975 238 Q CA 1.962 57.794 55.803 0.048 0.000 0.866 238 Q CB -0.057 28.712 28.738 0.051 0.000 0.915 238 Q HN 0.811 nan 8.270 nan 0.000 0.440 239 E N -1.459 118.755 120.200 0.023 0.000 2.112 239 E HA -0.062 4.285 4.350 -0.005 0.000 0.190 239 E C 1.787 178.389 176.600 0.003 0.000 0.979 239 E CA 0.826 57.234 56.400 0.013 0.000 0.814 239 E CB -0.339 29.369 29.700 0.013 0.000 0.762 239 E HN 0.296 nan 8.360 nan 0.000 0.460 240 A N 1.667 124.489 122.820 0.003 0.000 1.930 240 A HA -0.060 4.257 4.320 -0.005 0.000 0.217 240 A C 2.231 179.796 177.584 -0.031 0.000 1.175 240 A CA 1.099 53.130 52.037 -0.010 0.000 0.627 240 A CB -0.631 18.366 19.000 -0.004 0.000 0.815 240 A HN 0.309 nan 8.150 nan 0.000 0.443 241 I N -0.452 120.102 120.570 -0.027 0.000 2.208 241 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 241 I C 2.654 178.721 176.117 -0.084 0.000 1.097 241 I CA 1.248 62.506 61.300 -0.070 0.000 1.363 241 I CB -0.302 37.694 38.000 -0.007 0.000 1.051 241 I HN 0.309 nan 8.210 nan 0.000 0.413 242 Q N 0.539 120.320 119.800 -0.032 0.000 2.119 242 Q HA -0.104 4.233 4.340 -0.005 0.000 0.201 242 Q C 2.468 178.448 176.000 -0.033 0.000 0.972 242 Q CA 1.707 57.495 55.803 -0.024 0.000 0.847 242 Q CB -0.557 28.181 28.738 0.001 0.000 0.903 242 Q HN 0.566 nan 8.270 nan 0.000 0.433 243 A N 1.244 124.046 122.820 -0.030 0.000 1.883 243 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 243 A C 2.344 179.900 177.584 -0.046 0.000 1.186 243 A CA 2.175 54.194 52.037 -0.029 0.000 0.624 243 A CB -0.786 18.201 19.000 -0.022 0.000 0.822 243 A HN 0.368 nan 8.150 nan 0.000 0.444 244 A N -0.150 122.627 122.820 -0.071 0.000 1.858 244 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 244 A C 2.146 179.660 177.584 -0.116 0.000 1.190 244 A CA 1.610 53.586 52.037 -0.101 0.000 0.617 244 A CB -0.682 18.233 19.000 -0.143 0.000 0.827 244 A HN 0.491 nan 8.150 nan 0.000 0.443 245 I N -0.740 119.748 120.570 -0.138 0.000 2.151 245 I HA -0.300 3.867 4.170 -0.005 0.000 0.243 245 I C 2.543 178.627 176.117 -0.054 0.000 1.080 245 I CA 1.980 63.212 61.300 -0.115 0.000 1.339 245 I CB -0.176 37.767 38.000 -0.096 0.000 1.039 245 I HN 0.234 nan 8.210 nan 0.000 0.409 246 K N 1.182 121.559 120.400 -0.038 0.000 2.103 246 K HA -0.230 4.087 4.320 -0.005 0.000 0.207 246 K C 2.056 178.645 176.600 -0.018 0.000 1.048 246 K CA 1.593 57.869 56.287 -0.019 0.000 0.930 246 K CB -0.180 32.311 32.500 -0.014 0.000 0.716 246 K HN 0.103 nan 8.250 nan 0.000 0.444 247 K N -0.029 120.355 120.400 -0.027 0.000 2.217 247 K HA -0.072 4.245 4.320 -0.005 0.000 0.202 247 K C 1.666 178.257 176.600 -0.016 0.000 1.051 247 K CA 1.288 57.563 56.287 -0.020 0.000 0.952 247 K CB 0.169 32.654 32.500 -0.025 0.000 0.736 247 K HN 0.158 nan 8.250 nan 0.000 0.453 248 V N -0.759 119.141 119.914 -0.023 0.000 2.535 248 V HA -0.016 4.101 4.120 -0.005 0.000 0.246 248 V C 0.999 177.098 176.094 0.008 0.000 1.045 248 V CA 0.555 62.849 62.300 -0.008 0.000 1.058 248 V CB -0.644 31.169 31.823 -0.018 0.000 0.689 248 V HN 0.215 nan 8.190 nan 0.000 0.461 249 E N 1.762 121.964 120.200 0.004 0.000 2.328 249 E HA 0.073 4.420 4.350 -0.005 0.000 0.265 249 E C -0.156 176.451 176.600 0.013 0.000 1.057 249 E CA -0.002 56.407 56.400 0.015 0.000 0.916 249 E CB -0.212 29.496 29.700 0.012 0.000 0.993 249 E HN 0.564 nan 8.360 nan 0.000 0.446 250 D N 0.000 120.411 120.400 0.019 0.000 6.856 250 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 250 D CA 0.000 54.008 54.000 0.014 0.000 0.868 250 D CB 0.000 40.806 40.800 0.010 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683