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 2h4z_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 QAAIKKVEDQ DATA SEQUENCE GKVK 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 0.000 174.553 174.600 -0.078 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 K N 0.742 121.045 120.400 -0.161 0.000 2.155 3 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 3 K C -0.519 175.770 176.600 -0.517 0.000 1.052 3 K CA 1.247 57.293 56.287 -0.403 0.000 0.948 3 K CB 0.015 32.156 32.500 -0.597 0.000 0.728 3 K HN 0.716 nan 8.250 nan 0.000 0.448 4 Y N -0.764 119.568 120.300 0.055 0.000 2.492 4 Y HA 0.470 5.020 4.550 -0.000 0.000 0.346 4 Y C -0.237 175.721 175.900 0.097 0.000 0.997 4 Y CA -1.191 56.954 58.100 0.076 0.000 1.025 4 Y CB 2.119 40.632 38.460 0.088 0.000 1.263 4 Y HN -0.243 nan 8.280 nan 0.000 0.454 5 K N 3.440 124.015 120.400 0.292 0.000 2.422 5 K HA 0.929 5.249 4.320 -0.000 0.000 0.251 5 K C -1.566 175.203 176.600 0.282 0.000 0.933 5 K CA -0.728 55.709 56.287 0.251 0.000 0.798 5 K CB 1.744 34.382 32.500 0.231 0.000 1.238 5 K HN 0.834 nan 8.250 nan 0.000 0.428 6 L N -1.187 120.190 121.223 0.257 0.000 2.424 6 L HA 0.831 5.171 4.340 -0.000 0.000 0.258 6 L C -0.970 176.015 176.870 0.192 0.000 0.995 6 L CA -1.209 53.788 54.840 0.260 0.000 0.821 6 L CB 1.895 44.108 42.059 0.256 0.000 1.383 6 L HN 0.482 nan 8.230 nan 0.000 0.410 7 I N 2.737 123.419 120.570 0.187 0.000 2.404 7 I HA 0.565 4.734 4.170 -0.000 0.000 0.293 7 I C -0.334 175.803 176.117 0.034 0.000 0.992 7 I CA -0.297 61.040 61.300 0.062 0.000 1.149 7 I CB 1.785 39.792 38.000 0.012 0.000 1.315 7 I HN 0.845 nan 8.210 nan 0.000 0.446 8 M N 7.720 127.325 119.600 0.008 0.000 2.572 8 M HA 0.771 5.251 4.480 -0.000 0.000 0.299 8 M C -2.063 174.227 176.300 -0.017 0.000 1.205 8 M CA -0.577 54.718 55.300 -0.008 0.000 0.876 8 M CB 2.943 35.541 32.600 -0.003 0.000 1.728 8 M HN 0.473 nan 8.290 nan 0.000 0.458 9 L N 0.488 121.688 121.223 -0.039 0.000 2.775 9 L HA 0.702 5.041 4.340 -0.000 0.000 0.263 9 L C -1.621 175.200 176.870 -0.082 0.000 1.017 9 L CA -0.917 53.901 54.840 -0.036 0.000 0.891 9 L CB 1.638 43.675 42.059 -0.037 0.000 1.482 9 L HN 0.834 nan 8.230 nan 0.000 0.410 10 R N -0.761 119.680 120.500 -0.098 0.000 2.664 10 R HA 0.720 5.059 4.340 -0.000 0.000 0.286 10 R C -0.782 175.395 176.300 -0.204 0.000 0.967 10 R CA -0.746 55.234 56.100 -0.200 0.000 0.933 10 R CB 1.131 31.313 30.300 -0.196 0.000 1.146 10 R HN 0.895 nan 8.270 nan 0.000 0.468 11 H N 0.290 119.296 119.070 -0.107 0.000 2.679 11 H HA 0.411 4.967 4.556 -0.000 0.000 0.369 11 H C 0.637 175.947 175.328 -0.030 0.000 1.178 11 H CA -0.098 55.903 56.048 -0.078 0.000 1.419 11 H CB 0.363 30.066 29.762 -0.098 0.000 1.458 11 H HN 0.869 nan 8.280 nan 0.000 0.605 12 G N 0.637 109.524 108.800 0.145 0.000 2.486 12 G HA2 0.104 4.064 3.960 -0.000 0.000 0.272 12 G HA3 0.104 4.064 3.960 -0.000 0.000 0.272 12 G C -0.576 174.433 174.900 0.182 0.000 1.426 12 G CA -0.868 44.291 45.100 0.098 0.000 1.058 12 G HN 0.834 nan 8.290 nan 0.000 0.531 13 E N -0.512 119.746 120.200 0.097 0.000 2.502 13 E HA 0.275 4.625 4.350 -0.000 0.000 0.261 13 E C 0.623 177.273 176.600 0.082 0.000 0.974 13 E CA 0.393 56.847 56.400 0.090 0.000 0.936 13 E CB 0.462 30.191 29.700 0.049 0.000 0.926 13 E HN 0.474 nan 8.360 nan 0.000 0.459 14 G N 0.691 109.540 108.800 0.082 0.000 2.705 14 G HA2 0.402 4.362 3.960 -0.000 0.000 0.299 14 G HA3 0.402 4.362 3.960 -0.000 0.000 0.299 14 G C 0.616 175.530 174.900 0.023 0.000 1.315 14 G CA -0.098 45.008 45.100 0.009 0.000 1.045 14 G HN 0.524 nan 8.290 nan 0.000 0.517 15 A N -1.238 121.566 122.820 -0.026 0.000 2.125 15 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 15 A C 1.436 179.173 177.584 0.256 0.000 1.156 15 A CA 1.077 53.145 52.037 0.051 0.000 0.671 15 A CB -0.375 18.615 19.000 -0.017 0.000 0.794 15 A HN 0.574 nan 8.150 nan 0.000 0.459 16 W N -0.688 120.596 121.300 -0.027 0.000 3.220 16 W HA 0.240 4.900 4.660 -0.000 0.000 0.328 16 W C 1.521 178.016 176.519 -0.041 0.000 1.205 16 W CA -0.821 56.502 57.345 -0.037 0.000 1.773 16 W CB -1.164 28.262 29.460 -0.057 0.000 1.086 16 W HN 0.529 nan 8.180 nan 0.000 0.622 17 N N 1.402 120.206 118.700 0.173 0.000 2.120 17 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 17 N C 2.217 177.752 175.510 0.042 0.000 1.024 17 N CA 2.959 56.061 53.050 0.086 0.000 0.852 17 N CB 0.019 38.547 38.487 0.068 0.000 1.003 17 N HN 0.042 nan 8.380 nan 0.000 0.424 18 K N 0.964 121.392 120.400 0.046 0.000 2.063 18 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 18 K C 1.759 178.353 176.600 -0.009 0.000 1.048 18 K CA 1.882 58.179 56.287 0.017 0.000 0.928 18 K CB -0.972 31.542 32.500 0.023 0.000 0.713 18 K HN 0.546 nan 8.250 nan 0.000 0.442 19 E N -0.165 120.025 120.200 -0.016 0.000 2.482 19 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 19 E C 0.142 176.683 176.600 -0.097 0.000 1.047 19 E CA 0.093 56.449 56.400 -0.074 0.000 0.869 19 E CB 0.031 29.647 29.700 -0.140 0.000 0.836 19 E HN 0.573 nan 8.360 nan 0.000 0.520 20 N N 1.624 120.282 118.700 -0.070 0.000 2.714 20 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 20 N C -1.365 174.023 175.510 -0.203 0.000 1.024 20 N CA 0.603 53.583 53.050 -0.118 0.000 0.726 20 N CB -0.922 37.492 38.487 -0.121 0.000 0.908 20 N HN 0.147 nan 8.380 nan 0.000 0.542 21 R N 0.077 120.487 120.500 -0.150 0.000 2.532 21 R HA 0.400 4.740 4.340 -0.000 0.000 0.295 21 R C -0.161 176.112 176.300 -0.046 0.000 0.968 21 R CA -0.792 55.197 56.100 -0.185 0.000 0.916 21 R CB 0.619 30.733 30.300 -0.310 0.000 1.124 21 R HN 0.031 nan 8.270 nan 0.000 0.463 22 F N 1.254 121.186 119.950 -0.030 0.000 2.557 22 F HA -0.046 4.481 4.527 -0.000 0.000 0.384 22 F C 1.471 177.360 175.800 0.148 0.000 1.057 22 F CA -0.160 57.782 58.000 -0.098 0.000 1.169 22 F CB 0.382 39.176 39.000 -0.343 0.000 1.070 22 F HN 0.619 nan 8.300 nan 0.000 0.554 23 C N 1.919 121.421 119.300 0.337 0.000 2.564 23 C HA 0.076 4.536 4.460 -0.000 0.000 0.281 23 C C 2.262 177.309 174.990 0.096 0.000 1.314 23 C CA 1.203 60.346 59.018 0.208 0.000 1.706 23 C CB -0.669 27.079 27.740 0.014 0.000 2.109 23 C HN 1.070 nan 8.230 nan 0.000 0.502 24 S N -0.871 114.925 115.700 0.161 0.000 4.054 24 S HA -0.334 4.136 4.470 -0.000 0.000 0.618 24 S C 0.576 175.234 174.600 0.097 0.000 2.026 24 S CA 1.905 60.221 58.200 0.193 0.000 4.205 24 S CB -1.769 61.584 63.200 0.256 0.000 0.233 24 S HN 0.701 nan 8.310 nan 0.000 0.612 25 W N 2.636 123.756 121.300 -0.301 0.000 2.825 25 W HA 0.280 4.940 4.660 -0.000 0.000 0.243 25 W C 0.881 177.241 176.519 -0.265 0.000 1.293 25 W CA 0.413 57.557 57.345 -0.335 0.000 1.403 25 W CB -1.066 28.057 29.460 -0.561 0.000 1.134 25 W HN 0.348 nan 8.180 nan 0.000 0.666 26 V N 1.835 121.694 119.914 -0.091 0.000 2.529 26 V HA -0.117 4.003 4.120 -0.000 0.000 0.292 26 V C 0.621 176.544 176.094 -0.286 0.000 1.028 26 V CA -0.063 62.111 62.300 -0.211 0.000 1.074 26 V CB 0.681 32.222 31.823 -0.470 0.000 0.958 26 V HN -0.184 nan 8.190 nan 0.000 0.481 27 D N 3.783 124.056 120.400 -0.212 0.000 2.982 27 D HA 0.029 4.669 4.640 -0.000 0.000 0.238 27 D C 0.642 176.784 176.300 -0.265 0.000 1.168 27 D CA 0.020 53.892 54.000 -0.213 0.000 0.947 27 D CB -0.066 40.650 40.800 -0.141 0.000 1.147 27 D HN 0.471 nan 8.370 nan 0.000 0.450 28 Q N 0.691 120.251 119.800 -0.400 0.000 2.373 28 Q HA 0.146 4.486 4.340 -0.000 0.000 0.255 28 Q C 0.434 176.263 176.000 -0.285 0.000 0.980 28 Q CA 0.243 55.797 55.803 -0.416 0.000 0.882 28 Q CB 1.122 29.451 28.738 -0.682 0.000 1.249 28 Q HN 0.282 nan 8.270 nan 0.000 0.438 29 K N 1.131 121.398 120.400 -0.222 0.000 2.090 29 K HA 0.367 4.687 4.320 -0.000 0.000 0.250 29 K C 0.175 176.665 176.600 -0.184 0.000 1.004 29 K CA -0.585 55.581 56.287 -0.201 0.000 0.919 29 K CB 0.604 32.992 32.500 -0.187 0.000 1.045 29 K HN 0.381 nan 8.250 nan 0.000 0.471 30 L N 2.322 123.432 121.223 -0.187 0.000 2.467 30 L HA 0.003 4.343 4.340 -0.000 0.000 0.270 30 L C 0.699 177.516 176.870 -0.087 0.000 1.205 30 L CA -0.408 54.357 54.840 -0.125 0.000 0.828 30 L CB 0.006 42.000 42.059 -0.109 0.000 1.101 30 L HN 0.766 nan 8.230 nan 0.000 0.479 31 N N -0.052 118.624 118.700 -0.040 0.000 2.476 31 N HA 0.179 4.919 4.740 -0.000 0.000 0.287 31 N C 0.560 176.058 175.510 -0.019 0.000 1.262 31 N CA -0.630 52.407 53.050 -0.022 0.000 0.980 31 N CB 0.411 38.901 38.487 0.005 0.000 1.163 31 N HN 0.442 nan 8.380 nan 0.000 0.592 32 S N -0.685 115.010 115.700 -0.010 0.000 2.365 32 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 32 S C 1.460 176.061 174.600 0.002 0.000 1.039 32 S CA 1.808 60.005 58.200 -0.005 0.000 1.033 32 S CB -0.560 62.640 63.200 0.000 0.000 0.887 32 S HN 0.819 nan 8.310 nan 0.000 0.447 33 E N 1.433 121.637 120.200 0.006 0.000 2.077 33 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 33 E C 2.088 178.696 176.600 0.014 0.000 0.989 33 E CA 1.546 57.953 56.400 0.011 0.000 0.800 33 E CB -0.982 28.726 29.700 0.012 0.000 0.746 33 E HN 0.402 nan 8.360 nan 0.000 0.452 34 G N 0.237 109.047 108.800 0.016 0.000 2.432 34 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 34 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 34 G C 1.612 176.523 174.900 0.018 0.000 1.135 34 G CA 1.104 46.220 45.100 0.027 0.000 0.767 34 G HN 0.275 nan 8.290 nan 0.000 0.550 35 M N -0.111 119.492 119.600 0.004 0.000 2.132 35 M HA 0.023 4.503 4.480 -0.000 0.000 0.263 35 M C 2.492 178.803 176.300 0.019 0.000 1.065 35 M CA 0.960 56.264 55.300 0.008 0.000 1.122 35 M CB -0.191 32.407 32.600 -0.003 0.000 1.365 35 M HN 0.057 nan 8.290 nan 0.000 0.411 36 E N 0.734 120.944 120.200 0.017 0.000 2.110 36 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 36 E C 1.786 178.399 176.600 0.021 0.000 0.988 36 E CA 1.239 57.651 56.400 0.020 0.000 0.804 36 E CB -0.226 29.484 29.700 0.016 0.000 0.745 36 E HN 0.567 nan 8.360 nan 0.000 0.458 37 E N 0.348 120.560 120.200 0.020 0.000 2.118 37 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 37 E C 1.979 178.592 176.600 0.021 0.000 0.992 37 E CA 0.982 57.392 56.400 0.018 0.000 0.804 37 E CB -0.063 29.647 29.700 0.017 0.000 0.741 37 E HN 0.185 nan 8.360 nan 0.000 0.458 38 A N 1.498 124.333 122.820 0.025 0.000 1.873 38 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 38 A C 2.066 179.670 177.584 0.033 0.000 1.186 38 A CA 1.134 53.187 52.037 0.026 0.000 0.616 38 A CB -0.326 18.693 19.000 0.031 0.000 0.823 38 A HN 0.072 nan 8.150 nan 0.000 0.442 39 R N -0.225 120.297 120.500 0.037 0.000 2.081 39 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 39 R C 1.774 178.098 176.300 0.041 0.000 1.131 39 R CA 1.439 57.563 56.100 0.042 0.000 0.960 39 R CB -0.411 29.912 30.300 0.039 0.000 0.856 39 R HN 0.500 nan 8.270 nan 0.000 0.436 40 N N 0.573 119.293 118.700 0.034 0.000 2.223 40 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 40 N C 1.865 177.399 175.510 0.040 0.000 1.016 40 N CA 0.941 54.012 53.050 0.035 0.000 0.863 40 N CB -0.523 37.980 38.487 0.027 0.000 0.983 40 N HN 0.241 nan 8.380 nan 0.000 0.429 41 C N 0.719 120.040 119.300 0.035 0.000 2.432 41 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 41 C C 2.791 177.814 174.990 0.055 0.000 1.249 41 C CA 1.277 60.317 59.018 0.036 0.000 1.725 41 C CB -1.264 26.487 27.740 0.018 0.000 2.028 41 C HN 0.504 nan 8.230 nan 0.000 0.477 42 G N 0.048 108.883 108.800 0.059 0.000 2.422 42 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 42 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 42 G C 1.776 176.730 174.900 0.091 0.000 1.146 42 G CA 0.841 45.991 45.100 0.083 0.000 0.769 42 G HN 0.689 nan 8.290 nan 0.000 0.547 43 K N -0.257 120.186 120.400 0.073 0.000 2.097 43 K HA -0.094 4.225 4.320 -0.000 0.000 0.205 43 K C 2.532 179.181 176.600 0.081 0.000 1.050 43 K CA 1.351 57.680 56.287 0.071 0.000 0.938 43 K CB -0.107 32.426 32.500 0.055 0.000 0.718 43 K HN 0.283 nan 8.250 nan 0.000 0.442 44 Q N 1.370 121.218 119.800 0.080 0.000 2.119 44 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 44 Q C 1.798 177.877 176.000 0.132 0.000 0.972 44 Q CA 1.392 57.249 55.803 0.091 0.000 0.847 44 Q CB -0.133 28.650 28.738 0.076 0.000 0.903 44 Q HN 0.283 nan 8.270 nan 0.000 0.433 45 L N 0.091 121.398 121.223 0.140 0.000 2.093 45 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 45 L C 2.530 179.555 176.870 0.258 0.000 1.085 45 L CA 1.442 56.413 54.840 0.217 0.000 0.755 45 L CB -0.453 41.714 42.059 0.181 0.000 0.904 45 L HN 0.241 nan 8.230 nan 0.000 0.435 46 K N 0.629 121.129 120.400 0.167 0.000 2.097 46 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 46 K C 2.112 178.772 176.600 0.100 0.000 1.050 46 K CA 1.218 57.580 56.287 0.124 0.000 0.938 46 K CB -0.052 32.506 32.500 0.097 0.000 0.718 46 K HN 0.243 nan 8.250 nan 0.000 0.442 47 A N 0.991 123.872 122.820 0.101 0.000 2.019 47 A HA -0.063 4.256 4.320 -0.000 0.000 0.219 47 A C 1.731 179.360 177.584 0.075 0.000 1.164 47 A CA 1.045 53.128 52.037 0.077 0.000 0.644 47 A CB -0.322 18.723 19.000 0.075 0.000 0.805 47 A HN 0.341 nan 8.150 nan 0.000 0.449 48 L N -1.182 120.117 121.223 0.127 0.000 2.653 48 L HA 0.144 4.484 4.340 -0.000 0.000 0.231 48 L C 0.008 176.831 176.870 -0.078 0.000 1.153 48 L CA 0.121 55.014 54.840 0.088 0.000 0.933 48 L CB -0.729 41.499 42.059 0.281 0.000 1.175 48 L HN 0.532 nan 8.230 nan 0.000 0.473 49 N N -1.345 117.336 118.700 -0.031 0.000 2.741 49 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 49 N C -0.277 175.109 175.510 -0.206 0.000 1.112 49 N CA 0.120 53.107 53.050 -0.105 0.000 0.750 49 N CB -1.470 36.929 38.487 -0.146 0.000 1.119 49 N HN 0.160 nan 8.380 nan 0.000 0.561 50 F N 1.763 121.624 119.950 -0.149 0.000 2.538 50 F HA 0.108 4.635 4.527 -0.000 0.000 0.371 50 F C 1.113 176.667 175.800 -0.409 0.000 1.087 50 F CA 0.453 58.243 58.000 -0.349 0.000 1.250 50 F CB 0.517 39.217 39.000 -0.500 0.000 1.110 50 F HN -0.005 nan 8.300 nan 0.000 0.570 51 E N 4.500 124.528 120.200 -0.287 0.000 2.255 51 E HA 0.234 4.584 4.350 -0.000 0.000 0.245 51 E C -1.013 175.459 176.600 -0.212 0.000 0.909 51 E CA -0.493 55.803 56.400 -0.172 0.000 0.747 51 E CB 0.925 30.600 29.700 -0.043 0.000 1.215 51 E HN 0.355 nan 8.360 nan 0.000 0.424 52 F N 1.454 121.425 119.950 0.034 0.000 2.410 52 F HA 0.115 4.642 4.527 -0.000 0.000 0.334 52 F C 1.467 177.217 175.800 -0.083 0.000 1.134 52 F CA 0.068 58.062 58.000 -0.011 0.000 1.227 52 F CB 0.820 39.784 39.000 -0.061 0.000 1.194 52 F HN 0.414 nan 8.300 nan 0.000 0.571 53 D N 0.999 121.498 120.400 0.165 0.000 2.454 53 D HA 0.180 4.820 4.640 -0.000 0.000 0.214 53 D C -0.468 175.837 176.300 0.007 0.000 1.088 53 D CA 0.483 54.529 54.000 0.076 0.000 0.855 53 D CB 1.153 42.016 40.800 0.105 0.000 1.025 53 D HN 0.178 nan 8.370 nan 0.000 0.502 54 L N 0.527 121.746 121.223 -0.007 0.000 2.591 54 L HA 0.375 4.715 4.340 -0.000 0.000 0.257 54 L C -2.033 174.679 176.870 -0.263 0.000 0.935 54 L CA -0.749 53.985 54.840 -0.177 0.000 0.873 54 L CB 2.221 44.156 42.059 -0.206 0.000 1.397 54 L HN -0.303 nan 8.230 nan 0.000 0.414 55 V N 3.978 123.634 119.914 -0.429 0.000 2.656 55 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 55 V C -0.918 174.869 176.094 -0.511 0.000 1.051 55 V CA -0.394 61.674 62.300 -0.386 0.000 0.893 55 V CB 1.767 33.413 31.823 -0.295 0.000 0.999 55 V HN 0.574 nan 8.190 nan 0.000 0.426 56 F N 2.384 122.300 119.950 -0.057 0.000 2.495 56 F HA 0.764 5.291 4.527 -0.000 0.000 0.327 56 F C 0.562 176.336 175.800 -0.043 0.000 1.103 56 F CA -0.375 57.631 58.000 0.009 0.000 0.949 56 F CB 2.405 41.467 39.000 0.104 0.000 1.142 56 F HN 0.615 nan 8.300 nan 0.000 0.457 57 T N -1.553 113.065 114.554 0.106 0.000 2.804 57 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 57 T C -0.145 174.526 174.700 -0.048 0.000 1.099 57 T CA -0.700 61.381 62.100 -0.031 0.000 1.011 57 T CB 1.384 70.169 68.868 -0.139 0.000 1.291 57 T HN 0.604 nan 8.240 nan 0.000 0.523 58 S N -0.120 115.532 115.700 -0.079 0.000 2.666 58 S HA 0.447 4.917 4.470 -0.000 0.000 0.279 58 S C 1.325 175.854 174.600 -0.118 0.000 1.149 58 S CA -0.082 58.073 58.200 -0.076 0.000 1.020 58 S CB 0.417 63.667 63.200 0.083 0.000 1.127 58 S HN 1.565 nan 8.310 nan 0.000 0.537 59 V N -1.720 118.107 119.914 -0.146 0.000 3.596 59 V HA 0.431 4.550 4.120 -0.000 0.000 0.289 59 V C 0.134 176.096 176.094 -0.221 0.000 1.336 59 V CA -0.223 61.959 62.300 -0.197 0.000 1.137 59 V CB -1.320 30.358 31.823 -0.242 0.000 0.966 59 V HN 0.593 nan 8.190 nan 0.000 0.428 60 L N 3.222 124.346 121.223 -0.164 0.000 2.319 60 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 60 L C 2.020 178.786 176.870 -0.173 0.000 1.099 60 L CA 0.066 54.809 54.840 -0.163 0.000 0.828 60 L CB 1.002 42.987 42.059 -0.124 0.000 1.150 60 L HN 0.401 nan 8.230 nan 0.000 0.442 61 N N 5.110 123.697 118.700 -0.188 0.000 2.205 61 N HA -0.264 4.475 4.740 -0.000 0.000 0.186 61 N C 1.534 176.950 175.510 -0.157 0.000 1.015 61 N CA 1.451 54.386 53.050 -0.191 0.000 0.862 61 N CB -0.088 38.353 38.487 -0.077 0.000 0.986 61 N HN 0.718 nan 8.380 nan 0.000 0.429 62 R N 0.405 120.789 120.500 -0.193 0.000 2.152 62 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 62 R C 2.299 178.422 176.300 -0.296 0.000 1.117 62 R CA 1.605 57.538 56.100 -0.278 0.000 0.981 62 R CB -0.513 29.481 30.300 -0.510 0.000 0.870 62 R HN 0.237 nan 8.270 nan 0.000 0.451 63 S N 0.887 116.431 115.700 -0.260 0.000 2.395 63 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 63 S C 1.980 176.398 174.600 -0.303 0.000 1.027 63 S CA 0.468 58.524 58.200 -0.239 0.000 0.965 63 S CB -0.117 62.946 63.200 -0.229 0.000 0.812 63 S HN 0.380 nan 8.310 nan 0.000 0.482 64 I N 1.013 121.325 120.570 -0.430 0.000 2.233 64 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 64 I C 2.584 178.098 176.117 -1.005 0.000 1.093 64 I CA 1.267 62.120 61.300 -0.746 0.000 1.380 64 I CB -0.561 36.889 38.000 -0.916 0.000 1.067 64 I HN 0.374 nan 8.210 nan 0.000 0.413 65 H N 0.319 118.950 119.070 -0.733 0.000 2.422 65 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 65 H C 2.376 177.580 175.328 -0.207 0.000 1.098 65 H CA 1.833 57.609 56.048 -0.453 0.000 1.315 65 H CB -0.271 29.335 29.762 -0.260 0.000 1.382 65 H HN 0.303 nan 8.280 nan 0.000 0.523 66 T N 0.602 115.093 114.554 -0.105 0.000 2.746 66 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 66 T C 2.299 176.964 174.700 -0.059 0.000 1.039 66 T CA 1.145 63.215 62.100 -0.050 0.000 1.142 66 T CB -0.293 68.547 68.868 -0.047 0.000 0.866 66 T HN 0.452 nan 8.240 nan 0.000 0.444 67 A N 0.845 123.578 122.820 -0.144 0.000 1.902 67 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 67 A C 2.094 179.711 177.584 0.054 0.000 1.181 67 A CA 1.270 53.241 52.037 -0.110 0.000 0.623 67 A CB -0.918 17.975 19.000 -0.179 0.000 0.818 67 A HN 0.571 nan 8.150 nan 0.000 0.443 68 W N 0.052 121.295 121.300 -0.094 0.000 2.358 68 W HA -0.066 4.594 4.660 -0.000 0.000 0.303 68 W C 2.091 178.589 176.519 -0.034 0.000 1.208 68 W CA 0.716 58.016 57.345 -0.074 0.000 1.274 68 W CB -1.367 28.049 29.460 -0.075 0.000 1.138 68 W HN 0.265 nan 8.180 nan 0.000 0.515 69 L N -0.564 120.794 121.223 0.224 0.000 2.083 69 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 69 L C 2.338 179.261 176.870 0.088 0.000 1.083 69 L CA 1.096 56.019 54.840 0.138 0.000 0.752 69 L CB -0.834 41.290 42.059 0.108 0.000 0.899 69 L HN -0.122 nan 8.230 nan 0.000 0.433 70 I N -0.314 120.294 120.570 0.063 0.000 2.142 70 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 70 I C 2.429 178.580 176.117 0.056 0.000 1.078 70 I CA 1.402 62.728 61.300 0.043 0.000 1.343 70 I CB -0.220 37.774 38.000 -0.011 0.000 1.046 70 I HN 0.211 nan 8.210 nan 0.000 0.405 71 L N 0.319 121.567 121.223 0.041 0.000 2.079 71 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 71 L C 2.580 179.467 176.870 0.029 0.000 1.081 71 L CA 1.519 56.370 54.840 0.018 0.000 0.752 71 L CB -0.622 41.425 42.059 -0.019 0.000 0.896 71 L HN 0.362 nan 8.230 nan 0.000 0.433 72 E N 0.124 120.352 120.200 0.048 0.000 2.047 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 72 E C 2.017 178.650 176.600 0.055 0.000 0.987 72 E CA 1.015 57.442 56.400 0.045 0.000 0.799 72 E CB 0.168 29.899 29.700 0.051 0.000 0.752 72 E HN 0.352 nan 8.360 nan 0.000 0.449 73 E N 0.439 120.676 120.200 0.063 0.000 2.160 73 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 73 E C 2.146 178.791 176.600 0.075 0.000 0.991 73 E CA 0.802 57.241 56.400 0.066 0.000 0.810 73 E CB -0.092 29.649 29.700 0.068 0.000 0.742 73 E HN 0.427 nan 8.360 nan 0.000 0.466 74 L N -0.526 120.748 121.223 0.084 0.000 2.492 74 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 74 L C 1.291 178.214 176.870 0.089 0.000 1.132 74 L CA 0.422 55.320 54.840 0.097 0.000 0.850 74 L CB -0.212 41.924 42.059 0.128 0.000 0.966 74 L HN 0.180 nan 8.230 nan 0.000 0.454 75 G N 0.702 109.550 108.800 0.079 0.000 2.221 75 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 75 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 75 G C 0.370 175.350 174.900 0.133 0.000 1.041 75 G CA 0.204 45.367 45.100 0.104 0.000 0.807 75 G HN 0.523 nan 8.290 nan 0.000 0.502 76 Q N -1.090 118.713 119.800 0.005 0.000 2.182 76 Q HA 0.313 4.653 4.340 -0.000 0.000 0.305 76 Q C 1.318 177.077 176.000 -0.402 0.000 0.880 76 Q CA -0.200 55.433 55.803 -0.283 0.000 1.131 76 Q CB 0.423 28.999 28.738 -0.271 0.000 1.237 76 Q HN 0.551 nan 8.270 nan 0.000 0.447 77 E N 0.412 120.532 120.200 -0.133 0.000 2.333 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 77 E C 1.201 177.748 176.600 -0.088 0.000 1.007 77 E CA 1.180 57.519 56.400 -0.102 0.000 0.845 77 E CB -0.027 29.648 29.700 -0.040 0.000 0.766 77 E HN 0.602 nan 8.360 nan 0.000 0.507 78 W N -0.142 121.149 121.300 -0.016 0.000 2.770 78 W HA 0.177 4.837 4.660 -0.000 0.000 0.256 78 W C -0.142 176.373 176.519 -0.008 0.000 1.291 78 W CA -0.200 57.133 57.345 -0.020 0.000 1.396 78 W CB -0.584 28.869 29.460 -0.012 0.000 1.114 78 W HN -0.260 nan 8.180 nan 0.000 0.637 79 V N 4.665 124.170 119.914 -0.682 0.000 2.540 79 V HA -0.015 4.105 4.120 -0.000 0.000 0.297 79 V C -1.635 174.341 176.094 -0.197 0.000 1.024 79 V CA -0.939 61.029 62.300 -0.553 0.000 1.105 79 V CB -0.284 31.163 31.823 -0.627 0.000 0.938 79 V HN -0.266 nan 8.190 nan 0.000 0.482 80 P HA 0.104 nan 4.420 nan 0.000 0.262 80 P C -0.685 176.521 177.300 -0.157 0.000 1.182 80 P CA 0.264 63.314 63.100 -0.083 0.000 0.761 80 P CB 0.415 32.079 31.700 -0.060 0.000 0.795 81 V N 3.449 123.295 119.914 -0.113 0.000 2.555 81 V HA 0.447 4.567 4.120 -0.000 0.000 0.302 81 V C 0.074 176.095 176.094 -0.121 0.000 1.038 81 V CA -0.408 61.814 62.300 -0.130 0.000 0.887 81 V CB 1.768 33.591 31.823 0.001 0.000 0.991 81 V HN 0.519 nan 8.190 nan 0.000 0.434 82 E N 2.366 122.461 120.200 -0.174 0.000 2.272 82 E HA 0.664 5.014 4.350 -0.000 0.000 0.269 82 E C -1.336 175.303 176.600 0.066 0.000 0.877 82 E CA -0.389 55.988 56.400 -0.038 0.000 0.755 82 E CB 2.070 31.753 29.700 -0.028 0.000 1.192 82 E HN 0.678 nan 8.360 nan 0.000 0.422 83 S N 1.949 117.687 115.700 0.063 0.000 2.513 83 S HA 0.665 5.135 4.470 -0.000 0.000 0.299 83 S C -1.207 173.371 174.600 -0.037 0.000 1.087 83 S CA -0.798 57.405 58.200 0.005 0.000 1.012 83 S CB 1.815 64.975 63.200 -0.066 0.000 1.044 83 S HN 0.414 nan 8.310 nan 0.000 0.485 84 S N 1.734 117.325 115.700 -0.180 0.000 2.536 84 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 84 S C 0.261 174.665 174.600 -0.327 0.000 1.134 84 S CA -0.856 57.134 58.200 -0.350 0.000 0.897 84 S CB 0.656 63.255 63.200 -1.002 0.000 1.094 84 S HN 0.947 nan 8.310 nan 0.000 0.473 85 W N 4.982 126.129 121.300 -0.256 0.000 2.421 85 W HA -0.013 4.647 4.660 -0.000 0.000 0.270 85 W C 0.784 177.171 176.519 -0.220 0.000 1.233 85 W CA 0.443 57.645 57.345 -0.237 0.000 1.226 85 W CB -0.563 28.836 29.460 -0.101 0.000 1.121 85 W HN 0.706 nan 8.180 nan 0.000 0.579 86 R N 0.906 120.643 120.500 -1.272 0.000 2.328 86 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 86 R C 1.935 177.885 176.300 -0.585 0.000 1.056 86 R CA 0.766 56.127 56.100 -1.232 0.000 1.016 86 R CB -0.195 29.439 30.300 -1.110 0.000 0.872 86 R HN 0.299 nan 8.270 nan 0.000 0.471 87 L N 0.044 121.013 121.223 -0.425 0.000 2.693 87 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 87 L C -0.037 176.825 176.870 -0.013 0.000 1.127 87 L CA -0.406 54.334 54.840 -0.167 0.000 0.914 87 L CB -0.005 41.983 42.059 -0.118 0.000 1.193 87 L HN 0.050 nan 8.230 nan 0.000 0.502 88 N N 1.487 120.126 118.700 -0.101 0.000 2.329 88 N HA -0.063 4.677 4.740 -0.000 0.000 0.237 88 N C 0.280 175.782 175.510 -0.013 0.000 1.258 88 N CA 0.235 53.202 53.050 -0.138 0.000 0.866 88 N CB 0.329 38.530 38.487 -0.476 0.000 1.102 88 N HN 0.052 nan 8.380 nan 0.000 0.440 89 E N 1.231 121.281 120.200 -0.251 0.000 2.422 89 E HA -0.056 4.293 4.350 -0.000 0.000 0.260 89 E C -0.080 176.653 176.600 0.221 0.000 1.108 89 E CA -0.334 56.042 56.400 -0.040 0.000 0.943 89 E CB 0.545 30.117 29.700 -0.214 0.000 0.961 89 E HN 0.282 nan 8.360 nan 0.000 0.443 90 R N 2.955 123.562 120.500 0.179 0.000 2.583 90 R HA -0.107 4.233 4.340 -0.000 0.000 0.274 90 R C -0.574 175.802 176.300 0.126 0.000 0.998 90 R CA -0.009 56.160 56.100 0.113 0.000 1.081 90 R CB -0.026 30.223 30.300 -0.085 0.000 0.940 90 R HN 0.675 nan 8.270 nan 0.000 0.413 91 H N 4.894 123.914 119.070 -0.083 0.000 2.944 91 H HA -0.024 4.531 4.556 -0.000 0.000 0.278 91 H C -0.228 174.895 175.328 -0.341 0.000 1.083 91 H CA 0.314 56.124 56.048 -0.396 0.000 1.479 91 H CB 0.109 29.382 29.762 -0.815 0.000 1.486 91 H HN 0.556 nan 8.280 nan 0.000 0.493 92 Y N 3.816 124.130 120.300 0.023 0.000 2.502 92 Y HA 0.001 4.551 4.550 -0.000 0.000 0.295 92 Y C 1.968 177.808 175.900 -0.101 0.000 1.193 92 Y CA 0.727 58.762 58.100 -0.107 0.000 1.295 92 Y CB 0.111 38.434 38.460 -0.228 0.000 1.059 92 Y HN 1.044 nan 8.280 nan 0.000 0.514 93 G N 0.964 109.877 108.800 0.188 0.000 2.634 93 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.309 93 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.309 93 G C 1.454 176.326 174.900 -0.047 0.000 1.265 93 G CA 0.617 45.690 45.100 -0.046 0.000 0.998 93 G HN 0.546 nan 8.290 nan 0.000 0.551 94 A N -0.687 122.094 122.820 -0.065 0.000 2.070 94 A HA 0.219 4.539 4.320 -0.000 0.000 0.220 94 A C 2.534 180.185 177.584 0.112 0.000 1.159 94 A CA 2.075 54.139 52.037 0.044 0.000 0.656 94 A CB -0.362 18.654 19.000 0.026 0.000 0.800 94 A HN 0.885 nan 8.150 nan 0.000 0.453 95 L N -0.244 120.977 121.223 -0.004 0.000 2.465 95 L HA 0.066 4.406 4.340 -0.000 0.000 0.224 95 L C 0.386 177.342 176.870 0.144 0.000 1.145 95 L CA -0.109 54.726 54.840 -0.009 0.000 0.834 95 L CB -0.593 41.293 42.059 -0.287 0.000 0.944 95 L HN 0.308 nan 8.230 nan 0.000 0.451 96 I N 0.933 121.607 120.570 0.174 0.000 2.741 96 I HA -0.056 4.114 4.170 -0.000 0.000 0.288 96 I C 1.466 177.811 176.117 0.379 0.000 1.192 96 I CA 1.040 62.491 61.300 0.251 0.000 1.426 96 I CB 0.337 38.410 38.000 0.122 0.000 1.367 96 I HN 0.365 nan 8.210 nan 0.000 0.563 97 G N 5.332 114.290 108.800 0.263 0.000 2.241 97 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 97 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 97 G C 0.189 175.051 174.900 -0.064 0.000 0.998 97 G CA -0.467 44.603 45.100 -0.049 0.000 0.621 97 G HN 0.461 nan 8.290 nan 0.000 0.519 98 L N 1.114 122.409 121.223 0.120 0.000 2.395 98 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 98 L C 0.723 177.584 176.870 -0.016 0.000 1.133 98 L CA -0.859 54.035 54.840 0.090 0.000 0.812 98 L CB 0.797 42.980 42.059 0.207 0.000 1.125 98 L HN 0.240 nan 8.230 nan 0.000 0.452 99 N N 1.946 120.607 118.700 -0.066 0.000 2.458 99 N HA 0.082 4.822 4.740 -0.000 0.000 0.270 99 N C 0.831 176.256 175.510 -0.141 0.000 1.102 99 N CA -0.061 52.905 53.050 -0.140 0.000 0.967 99 N CB 1.104 39.530 38.487 -0.103 0.000 1.078 99 N HN 0.558 nan 8.380 nan 0.000 0.471 100 R N 2.657 122.968 120.500 -0.316 0.000 2.073 100 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 100 R C 1.567 177.829 176.300 -0.062 0.000 1.134 100 R CA 1.394 57.328 56.100 -0.276 0.000 0.952 100 R CB -0.095 29.944 30.300 -0.434 0.000 0.850 100 R HN 0.712 nan 8.270 nan 0.000 0.433 101 E N 0.586 120.740 120.200 -0.077 0.000 2.110 101 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 101 E C 2.083 178.675 176.600 -0.013 0.000 0.988 101 E CA 1.190 57.570 56.400 -0.034 0.000 0.804 101 E CB 0.157 29.830 29.700 -0.045 0.000 0.745 101 E HN 0.111 nan 8.360 nan 0.000 0.458 102 Q N 0.302 120.090 119.800 -0.019 0.000 2.084 102 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 102 Q C 1.987 177.991 176.000 0.007 0.000 0.978 102 Q CA 1.711 57.505 55.803 -0.015 0.000 0.844 102 Q CB -0.119 28.607 28.738 -0.021 0.000 0.898 102 Q HN 0.325 nan 8.270 nan 0.000 0.426 103 M N -0.804 118.846 119.600 0.084 0.000 2.117 103 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 103 M C 2.126 178.529 176.300 0.170 0.000 1.065 103 M CA 1.474 56.902 55.300 0.213 0.000 1.114 103 M CB -0.448 32.417 32.600 0.442 0.000 1.361 103 M HN 0.350 nan 8.290 nan 0.000 0.408 104 A N 0.541 123.434 122.820 0.122 0.000 1.902 104 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 104 A C 2.167 179.764 177.584 0.021 0.000 1.181 104 A CA 1.352 53.434 52.037 0.075 0.000 0.623 104 A CB -0.933 18.096 19.000 0.047 0.000 0.818 104 A HN 0.547 nan 8.150 nan 0.000 0.443 105 L N -0.244 120.975 121.223 -0.006 0.000 1.994 105 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 105 L C 2.118 178.950 176.870 -0.064 0.000 1.071 105 L CA 2.105 56.926 54.840 -0.031 0.000 0.745 105 L CB -0.481 41.557 42.059 -0.035 0.000 0.892 105 L HN 0.379 nan 8.230 nan 0.000 0.431 106 N N -0.830 117.787 118.700 -0.138 0.000 2.188 106 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 106 N C 1.573 176.909 175.510 -0.290 0.000 1.018 106 N CA 1.316 54.203 53.050 -0.273 0.000 0.858 106 N CB -0.360 37.849 38.487 -0.464 0.000 0.989 106 N HN 0.553 nan 8.380 nan 0.000 0.426 107 H N -0.870 118.245 119.070 0.076 0.000 2.740 107 H HA 0.370 4.926 4.556 -0.000 0.000 0.265 107 H C 0.795 176.102 175.328 -0.036 0.000 0.978 107 H CA 0.618 56.691 56.048 0.043 0.000 1.198 107 H CB 0.823 30.646 29.762 0.101 0.000 1.467 107 H HN 0.190 nan 8.280 nan 0.000 0.511 108 G N 1.313 110.146 108.800 0.055 0.000 2.906 108 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 108 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 108 G C 0.427 175.317 174.900 -0.017 0.000 1.170 108 G CA -0.233 44.869 45.100 0.003 0.000 0.775 108 G HN 0.203 nan 8.290 nan 0.000 0.630 109 E N 0.798 120.992 120.200 -0.011 0.000 2.097 109 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 109 E C 2.174 178.754 176.600 -0.034 0.000 1.000 109 E CA 1.994 58.390 56.400 -0.007 0.000 0.804 109 E CB 0.067 29.766 29.700 -0.001 0.000 0.740 109 E HN 0.746 nan 8.360 nan 0.000 0.454 110 E N 0.454 120.621 120.200 -0.055 0.000 2.110 110 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 110 E C 1.942 178.443 176.600 -0.166 0.000 0.988 110 E CA 1.087 57.440 56.400 -0.079 0.000 0.804 110 E CB -0.082 29.577 29.700 -0.068 0.000 0.745 110 E HN 0.099 nan 8.360 nan 0.000 0.458 111 Q N 0.472 120.122 119.800 -0.250 0.000 2.046 111 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 111 Q C 2.045 177.597 176.000 -0.746 0.000 0.975 111 Q CA 1.263 56.730 55.803 -0.561 0.000 0.836 111 Q CB -0.187 28.193 28.738 -0.597 0.000 0.896 111 Q HN 0.203 nan 8.270 nan 0.000 0.428 112 V N 0.659 120.381 119.914 -0.320 0.000 2.427 112 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 112 V C 2.469 178.638 176.094 0.124 0.000 1.051 112 V CA 2.038 64.372 62.300 0.057 0.000 1.048 112 V CB -0.606 31.350 31.823 0.222 0.000 0.666 112 V HN 0.400 nan 8.190 nan 0.000 0.456 113 R N -0.276 120.241 120.500 0.029 0.000 2.081 113 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 113 R C 2.276 178.614 176.300 0.064 0.000 1.131 113 R CA 1.735 57.875 56.100 0.068 0.000 0.960 113 R CB -0.337 29.979 30.300 0.028 0.000 0.856 113 R HN 0.432 nan 8.270 nan 0.000 0.436 114 L N 0.268 121.462 121.223 -0.048 0.000 2.017 114 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 114 L C 1.840 178.775 176.870 0.108 0.000 1.073 114 L CA 1.707 56.525 54.840 -0.036 0.000 0.745 114 L CB -0.693 41.261 42.059 -0.175 0.000 0.894 114 L HN 0.280 nan 8.230 nan 0.000 0.432 115 W N 0.325 121.680 121.300 0.093 0.000 2.342 115 W HA -0.138 4.522 4.660 -0.000 0.000 0.297 115 W C 2.786 179.392 176.519 0.145 0.000 1.213 115 W CA 1.304 58.704 57.345 0.092 0.000 1.251 115 W CB -0.930 28.597 29.460 0.111 0.000 1.136 115 W HN 0.250 nan 8.180 nan 0.000 0.526 116 R N -0.396 120.373 120.500 0.449 0.000 2.073 116 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 116 R C 2.066 178.531 176.300 0.276 0.000 1.120 116 R CA 0.920 57.281 56.100 0.435 0.000 0.967 116 R CB -0.211 30.343 30.300 0.422 0.000 0.862 116 R HN -0.090 nan 8.270 nan 0.000 0.436 117 R N 0.113 120.736 120.500 0.204 0.000 2.365 117 R HA 0.185 4.525 4.340 -0.000 0.000 0.223 117 R C 0.638 177.021 176.300 0.138 0.000 0.899 117 R CA -0.019 56.173 56.100 0.154 0.000 1.059 117 R CB 0.441 30.818 30.300 0.128 0.000 1.086 117 R HN 0.002 nan 8.270 nan 0.000 0.522 118 S N 0.264 116.044 115.700 0.133 0.000 2.563 118 S HA -0.090 4.380 4.470 -0.000 0.000 0.284 118 S C 0.833 175.523 174.600 0.150 0.000 1.331 118 S CA -0.242 58.034 58.200 0.126 0.000 1.047 118 S CB 0.537 63.801 63.200 0.107 0.000 0.859 118 S HN 0.319 nan 8.310 nan 0.000 0.514 119 Y N 4.192 124.508 120.300 0.025 0.000 2.301 119 Y HA 0.189 4.739 4.550 -0.000 0.000 0.295 119 Y C 1.699 177.603 175.900 0.007 0.000 1.119 119 Y CA 1.695 59.804 58.100 0.014 0.000 1.162 119 Y CB -0.335 38.133 38.460 0.013 0.000 1.046 119 Y HN 0.796 nan 8.280 nan 0.000 0.538 120 N N -0.888 117.794 118.700 -0.029 0.000 2.388 120 N HA 0.079 4.819 4.740 -0.000 0.000 0.176 120 N C -0.428 175.037 175.510 -0.075 0.000 1.062 120 N CA 0.222 53.204 53.050 -0.114 0.000 0.895 120 N CB 0.430 38.911 38.487 -0.011 0.000 1.018 120 N HN -0.082 nan 8.380 nan 0.000 0.456 121 V N 1.956 121.863 119.914 -0.012 0.000 2.485 121 V HA 0.046 4.166 4.120 -0.000 0.000 0.287 121 V C 0.229 176.301 176.094 -0.036 0.000 1.022 121 V CA 0.258 62.567 62.300 0.014 0.000 1.067 121 V CB 0.696 32.586 31.823 0.110 0.000 0.967 121 V HN 0.168 nan 8.190 nan 0.000 0.479 122 T N 8.309 122.825 114.554 -0.065 0.000 2.744 122 T HA 0.363 4.713 4.350 -0.000 0.000 0.291 122 T C -2.151 172.466 174.700 -0.139 0.000 0.957 122 T CA -0.856 61.171 62.100 -0.121 0.000 1.002 122 T CB 1.299 70.092 68.868 -0.125 0.000 0.919 122 T HN 0.490 nan 8.240 nan 0.000 0.468 123 P HA 0.224 nan 4.420 nan 0.000 0.271 123 P C -2.549 174.612 177.300 -0.232 0.000 1.233 123 P CA -1.278 61.664 63.100 -0.264 0.000 0.789 123 P CB -0.322 31.201 31.700 -0.296 0.000 0.951 124 P HA 0.109 nan 4.420 nan 0.000 0.268 124 P C -2.251 174.942 177.300 -0.178 0.000 1.205 124 P CA -0.996 61.995 63.100 -0.181 0.000 0.771 124 P CB -0.743 30.854 31.700 -0.171 0.000 0.858 125 P HA 0.076 nan 4.420 nan 0.000 0.269 125 P C -0.086 177.133 177.300 -0.136 0.000 1.209 125 P CA 0.067 63.046 63.100 -0.201 0.000 0.776 125 P CB 0.747 32.335 31.700 -0.188 0.000 0.876 126 I N 1.817 122.308 120.570 -0.132 0.000 2.588 126 I HA 0.068 4.238 4.170 -0.000 0.000 0.283 126 I C 0.404 176.545 176.117 0.040 0.000 1.119 126 I CA -0.017 61.278 61.300 -0.009 0.000 1.419 126 I CB 0.428 38.467 38.000 0.065 0.000 1.394 126 I HN 0.353 nan 8.210 nan 0.000 0.562 127 E N 5.322 125.549 120.200 0.044 0.000 2.235 127 E HA 0.189 4.539 4.350 -0.000 0.000 0.265 127 E C 0.275 176.690 176.600 -0.308 0.000 0.940 127 E CA -0.648 55.673 56.400 -0.131 0.000 0.819 127 E CB 1.377 31.018 29.700 -0.099 0.000 1.206 127 E HN 0.595 nan 8.360 nan 0.000 0.409 128 E N 0.332 120.095 120.200 -0.729 0.000 2.273 128 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 128 E C 1.594 178.029 176.600 -0.276 0.000 1.002 128 E CA 1.523 57.378 56.400 -0.909 0.000 0.828 128 E CB -0.082 29.222 29.700 -0.660 0.000 0.747 128 E HN 0.403 nan 8.360 nan 0.000 0.491 129 S N 0.067 115.682 115.700 -0.142 0.000 2.562 129 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 129 S C 0.805 175.425 174.600 0.034 0.000 0.975 129 S CA -0.150 58.024 58.200 -0.044 0.000 0.918 129 S CB -0.152 63.017 63.200 -0.051 0.000 0.772 129 S HN 0.254 nan 8.310 nan 0.000 0.531 130 H N 3.066 122.152 119.070 0.027 0.000 2.732 130 H HA 0.203 4.758 4.556 -0.000 0.000 0.351 130 H C -1.938 173.458 175.328 0.113 0.000 1.090 130 H CA -1.245 54.869 56.048 0.109 0.000 1.431 130 H CB 1.262 31.143 29.762 0.198 0.000 1.447 130 H HN 0.004 nan 8.280 nan 0.000 0.582 131 P HA -0.137 nan 4.420 nan 0.000 0.218 131 P C 0.012 177.177 177.300 -0.225 0.000 1.146 131 P CA 1.498 64.469 63.100 -0.215 0.000 0.813 131 P CB -0.002 31.457 31.700 -0.402 0.000 0.778 132 Y N -4.572 116.071 120.300 0.572 0.000 2.584 132 Y HA 0.198 4.747 4.550 -0.000 0.000 0.254 132 Y C 1.831 177.929 175.900 0.329 0.000 1.177 132 Y CA -0.656 57.693 58.100 0.415 0.000 1.216 132 Y CB -0.540 38.172 38.460 0.420 0.000 1.172 132 Y HN -0.091 nan 8.280 nan 0.000 0.529 133 Y N 1.395 121.912 120.300 0.361 0.000 2.070 133 Y HA -0.334 4.216 4.550 -0.000 0.000 0.279 133 Y C 2.642 178.731 175.900 0.315 0.000 1.134 133 Y CA 2.371 60.667 58.100 0.327 0.000 1.113 133 Y CB -0.311 38.293 38.460 0.241 0.000 0.981 133 Y HN 0.206 nan 8.280 nan 0.000 0.487 134 Q N 0.381 120.415 119.800 0.390 0.000 2.062 134 Q HA -0.356 3.984 4.340 -0.000 0.000 0.209 134 Q C 2.304 178.383 176.000 0.132 0.000 0.996 134 Q CA 2.430 58.384 55.803 0.252 0.000 0.859 134 Q CB -0.453 28.413 28.738 0.213 0.000 0.920 134 Q HN 0.729 nan 8.270 nan 0.000 0.415 135 E N -0.241 120.042 120.200 0.137 0.000 2.171 135 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 135 E C 1.779 178.419 176.600 0.067 0.000 0.997 135 E CA 1.427 57.896 56.400 0.116 0.000 0.810 135 E CB -0.118 29.691 29.700 0.181 0.000 0.738 135 E HN 0.555 nan 8.360 nan 0.000 0.467 136 I N -0.667 119.896 120.570 -0.011 0.000 2.270 136 I HA -0.177 3.993 4.170 -0.000 0.000 0.239 136 I C 1.539 177.490 176.117 -0.276 0.000 1.080 136 I CA 0.664 61.857 61.300 -0.179 0.000 1.383 136 I CB -0.281 37.445 38.000 -0.456 0.000 1.097 136 I HN 0.103 nan 8.210 nan 0.000 0.420 137 Y N 0.813 121.002 120.300 -0.185 0.000 2.632 137 Y HA -0.018 4.532 4.550 -0.000 0.000 0.301 137 Y C 1.751 177.642 175.900 -0.015 0.000 1.172 137 Y CA 0.690 58.693 58.100 -0.161 0.000 1.328 137 Y CB -0.794 37.434 38.460 -0.386 0.000 1.016 137 Y HN 0.253 nan 8.280 nan 0.000 0.529 138 N N -0.795 117.969 118.700 0.107 0.000 2.254 138 N HA -0.069 4.670 4.740 -0.000 0.000 0.190 138 N C -0.030 175.529 175.510 0.081 0.000 1.107 138 N CA -0.150 52.961 53.050 0.101 0.000 0.869 138 N CB 0.350 38.893 38.487 0.093 0.000 0.983 138 N HN 0.164 nan 8.380 nan 0.000 0.487 139 D N 1.501 121.958 120.400 0.094 0.000 2.390 139 D HA -0.005 4.635 4.640 -0.000 0.000 0.249 139 D C 1.006 177.300 176.300 -0.010 0.000 1.144 139 D CA 0.064 54.084 54.000 0.033 0.000 0.880 139 D CB 1.120 41.926 40.800 0.010 0.000 1.182 139 D HN 0.071 nan 8.370 nan 0.000 0.451 140 R N 3.675 124.147 120.500 -0.046 0.000 2.139 140 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 140 R C 2.266 178.493 176.300 -0.122 0.000 1.145 140 R CA 1.494 57.561 56.100 -0.055 0.000 0.976 140 R CB 0.020 30.292 30.300 -0.045 0.000 0.866 140 R HN 0.529 nan 8.270 nan 0.000 0.449 141 R N -0.965 119.379 120.500 -0.259 0.000 2.159 141 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 141 R C 0.807 176.852 176.300 -0.425 0.000 1.131 141 R CA 1.610 57.475 56.100 -0.392 0.000 0.982 141 R CB -0.478 29.471 30.300 -0.585 0.000 0.868 141 R HN 0.318 nan 8.270 nan 0.000 0.453 142 Y N 0.846 121.094 120.300 -0.087 0.000 2.482 142 Y HA 0.260 4.810 4.550 -0.000 0.000 0.270 142 Y C 1.643 177.498 175.900 -0.075 0.000 1.152 142 Y CA -0.012 58.021 58.100 -0.111 0.000 1.292 142 Y CB 0.314 38.703 38.460 -0.119 0.000 1.070 142 Y HN 0.010 nan 8.280 nan 0.000 0.528 143 K N -0.072 120.356 120.400 0.046 0.000 2.314 143 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 143 K C 1.171 177.782 176.600 0.019 0.000 1.045 143 K CA 1.069 57.378 56.287 0.037 0.000 0.988 143 K CB 0.245 32.760 32.500 0.025 0.000 0.783 143 K HN 0.222 nan 8.250 nan 0.000 0.484 144 V N -1.577 118.338 119.914 0.002 0.000 3.099 144 V HA 0.217 4.337 4.120 -0.000 0.000 0.356 144 V C 0.502 176.616 176.094 0.033 0.000 1.364 144 V CA -0.866 61.440 62.300 0.011 0.000 1.229 144 V CB -1.120 30.701 31.823 -0.003 0.000 1.227 144 V HN 0.040 nan 8.190 nan 0.000 0.493 145 C N 2.567 121.890 119.300 0.037 0.000 2.553 145 C HA 0.301 4.761 4.460 -0.000 0.000 0.345 145 C C 1.815 176.871 174.990 0.110 0.000 1.369 145 C CA 0.598 59.664 59.018 0.080 0.000 2.447 145 C CB 1.017 28.726 27.740 -0.052 0.000 2.358 145 C HN 0.827 nan 8.230 nan 0.000 0.676 146 D N -0.126 120.400 120.400 0.211 0.000 2.324 146 D HA 0.089 4.729 4.640 -0.000 0.000 0.235 146 D C -0.078 176.324 176.300 0.170 0.000 1.095 146 D CA 0.417 54.535 54.000 0.196 0.000 0.871 146 D CB -0.197 40.753 40.800 0.250 0.000 0.906 146 D HN 0.185 nan 8.370 nan 0.000 0.522 147 V N 0.276 120.253 119.914 0.105 0.000 2.808 147 V HA 0.335 4.454 4.120 -0.000 0.000 0.308 147 V C -2.443 173.637 176.094 -0.023 0.000 1.099 147 V CA -1.950 60.376 62.300 0.043 0.000 0.920 147 V CB 2.584 34.426 31.823 0.032 0.000 1.014 147 V HN -0.154 nan 8.190 nan 0.000 0.425 148 P HA 0.083 nan 4.420 nan 0.000 0.266 148 P C 0.719 178.000 177.300 -0.031 0.000 1.195 148 P CA -0.100 62.994 63.100 -0.009 0.000 0.768 148 P CB 0.625 32.325 31.700 -0.000 0.000 0.838 149 L N 3.872 125.092 121.223 -0.005 0.000 1.997 149 L HA -0.244 4.095 4.340 -0.000 0.000 0.216 149 L C 1.793 178.665 176.870 0.003 0.000 1.074 149 L CA 2.218 57.070 54.840 0.019 0.000 0.763 149 L CB -1.109 40.984 42.059 0.056 0.000 0.890 149 L HN 0.513 nan 8.230 nan 0.000 0.434 150 D N -1.743 118.648 120.400 -0.015 0.000 2.350 150 D HA -0.235 4.405 4.640 -0.000 0.000 0.216 150 D C 1.655 177.919 176.300 -0.061 0.000 0.968 150 D CA 0.951 54.924 54.000 -0.044 0.000 0.894 150 D CB -0.243 40.536 40.800 -0.035 0.000 0.909 150 D HN 0.604 nan 8.370 nan 0.000 0.520 151 Q N -0.157 119.610 119.800 -0.054 0.000 2.408 151 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 151 Q C 0.683 176.629 176.000 -0.091 0.000 0.919 151 Q CA -0.213 55.555 55.803 -0.058 0.000 0.932 151 Q CB 0.773 29.492 28.738 -0.031 0.000 1.058 151 Q HN 0.328 nan 8.270 nan 0.000 0.517 152 L N 3.486 124.634 121.223 -0.126 0.000 2.456 152 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 152 L C -1.788 174.998 176.870 -0.140 0.000 1.189 152 L CA -1.556 53.167 54.840 -0.195 0.000 0.846 152 L CB -0.066 41.886 42.059 -0.178 0.000 1.111 152 L HN 0.000 nan 8.230 nan 0.000 0.475 153 P HA 0.047 nan 4.420 nan 0.000 0.271 153 P C -0.426 176.614 177.300 -0.432 0.000 1.233 153 P CA -0.318 62.633 63.100 -0.247 0.000 0.789 153 P CB 0.913 32.503 31.700 -0.184 0.000 0.951 154 R N -0.297 119.885 120.500 -0.530 0.000 2.437 154 R HA 0.257 4.597 4.340 -0.000 0.000 0.257 154 R C 0.057 175.694 176.300 -1.105 0.000 0.927 154 R CA 0.138 55.826 56.100 -0.688 0.000 1.078 154 R CB -0.017 30.073 30.300 -0.349 0.000 1.161 154 R HN 0.753 nan 8.270 nan 0.000 0.529 155 S N -1.474 113.682 115.700 -0.907 0.000 2.614 155 S HA 0.444 4.914 4.470 -0.000 0.000 0.280 155 S C -1.467 172.909 174.600 -0.374 0.000 1.111 155 S CA -1.132 56.693 58.200 -0.625 0.000 0.847 155 S CB 1.671 64.636 63.200 -0.392 0.000 1.079 155 S HN 0.023 nan 8.310 nan 0.000 0.452 156 E N 0.890 120.926 120.200 -0.273 0.000 2.331 156 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 156 E C -0.822 175.652 176.600 -0.210 0.000 0.895 156 E CA -0.940 55.346 56.400 -0.190 0.000 0.753 156 E CB 2.377 32.020 29.700 -0.094 0.000 1.216 156 E HN 0.842 nan 8.360 nan 0.000 0.434 157 S N 1.286 116.875 115.700 -0.185 0.000 2.669 157 S HA 0.211 4.680 4.470 -0.000 0.000 0.270 157 S C 0.872 175.355 174.600 -0.194 0.000 1.225 157 S CA -0.715 57.368 58.200 -0.195 0.000 0.991 157 S CB 1.062 64.137 63.200 -0.208 0.000 0.987 157 S HN 0.543 nan 8.310 nan 0.000 0.552 158 L N 0.941 122.055 121.223 -0.182 0.000 2.131 158 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 158 L C 2.395 179.137 176.870 -0.214 0.000 1.092 158 L CA 1.857 56.635 54.840 -0.104 0.000 0.759 158 L CB -0.919 41.182 42.059 0.071 0.000 0.903 158 L HN 0.951 nan 8.230 nan 0.000 0.435 159 K N -0.881 119.162 120.400 -0.596 0.000 2.097 159 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 159 K C 1.661 178.119 176.600 -0.238 0.000 1.050 159 K CA 1.562 57.449 56.287 -0.667 0.000 0.938 159 K CB -0.105 31.848 32.500 -0.913 0.000 0.718 159 K HN 0.358 nan 8.250 nan 0.000 0.442 160 D N 0.392 120.677 120.400 -0.192 0.000 2.144 160 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 160 D C 1.960 178.241 176.300 -0.032 0.000 0.984 160 D CA 0.940 54.886 54.000 -0.091 0.000 0.834 160 D CB -0.065 40.682 40.800 -0.088 0.000 0.955 160 D HN 0.043 nan 8.370 nan 0.000 0.465 161 V N 1.270 121.164 119.914 -0.034 0.000 2.295 161 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 161 V C 2.500 178.591 176.094 -0.005 0.000 1.049 161 V CA 1.097 63.404 62.300 0.010 0.000 1.024 161 V CB -0.449 31.386 31.823 0.020 0.000 0.648 161 V HN 0.143 nan 8.190 nan 0.000 0.447 162 L N 0.291 121.515 121.223 0.001 0.000 2.083 162 L HA -0.175 4.164 4.340 -0.000 0.000 0.209 162 L C 2.311 179.168 176.870 -0.022 0.000 1.083 162 L CA 1.950 56.791 54.840 0.003 0.000 0.752 162 L CB -0.786 41.320 42.059 0.078 0.000 0.899 162 L HN 0.376 nan 8.230 nan 0.000 0.433 163 E N -0.648 119.546 120.200 -0.011 0.000 2.153 163 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 163 E C 1.897 178.498 176.600 0.001 0.000 0.988 163 E CA 1.329 57.728 56.400 -0.003 0.000 0.811 163 E CB 0.021 29.723 29.700 0.003 0.000 0.746 163 E HN 0.580 nan 8.360 nan 0.000 0.466 164 R N -0.104 120.392 120.500 -0.007 0.000 2.312 164 R HA 0.124 4.464 4.340 -0.000 0.000 0.205 164 R C 1.797 177.995 176.300 -0.171 0.000 0.904 164 R CA 0.292 56.366 56.100 -0.043 0.000 1.052 164 R CB -0.381 29.938 30.300 0.031 0.000 1.014 164 R HN 0.121 nan 8.270 nan 0.000 0.503 165 L N -0.361 120.791 121.223 -0.119 0.000 2.253 165 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 165 L C 1.655 178.516 176.870 -0.016 0.000 1.078 165 L CA 0.450 55.228 54.840 -0.103 0.000 0.805 165 L CB -0.117 41.895 42.059 -0.078 0.000 0.963 165 L HN 0.242 nan 8.230 nan 0.000 0.459 166 L N 1.169 122.359 121.223 -0.054 0.000 2.043 166 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 166 L C -0.665 176.221 176.870 0.028 0.000 1.075 166 L CA 2.229 57.025 54.840 -0.073 0.000 0.752 166 L CB -1.607 40.352 42.059 -0.166 0.000 0.891 166 L HN 0.140 nan 8.230 nan 0.000 0.432 167 P HA -0.227 nan 4.420 nan 0.000 0.215 167 P C 1.304 178.629 177.300 0.041 0.000 1.153 167 P CA 1.498 64.618 63.100 0.032 0.000 0.853 167 P CB -0.254 31.471 31.700 0.040 0.000 0.788 168 Y N -0.794 119.453 120.300 -0.087 0.000 2.200 168 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 168 Y C 2.350 178.167 175.900 -0.139 0.000 1.137 168 Y CA 1.246 59.270 58.100 -0.126 0.000 1.163 168 Y CB -0.941 37.413 38.460 -0.178 0.000 0.988 168 Y HN 0.051 nan 8.280 nan 0.000 0.518 169 W N 1.369 122.553 121.300 -0.194 0.000 2.354 169 W HA -0.264 4.396 4.660 -0.000 0.000 0.315 169 W C 1.580 177.946 176.519 -0.255 0.000 1.206 169 W CA 2.227 59.409 57.345 -0.272 0.000 1.290 169 W CB -0.891 28.467 29.460 -0.171 0.000 1.152 169 W HN 0.191 nan 8.180 nan 0.000 0.489 170 N N 0.202 118.810 118.700 -0.154 0.000 2.104 170 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 170 N C 1.637 176.976 175.510 -0.285 0.000 1.024 170 N CA 2.043 54.969 53.050 -0.206 0.000 0.853 170 N CB -0.282 38.200 38.487 -0.009 0.000 1.008 170 N HN 0.340 nan 8.380 nan 0.000 0.424 171 E N 0.001 120.049 120.200 -0.254 0.000 2.140 171 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 171 E C 1.775 178.181 176.600 -0.324 0.000 0.973 171 E CA 0.536 56.798 56.400 -0.231 0.000 0.829 171 E CB 0.288 29.910 29.700 -0.131 0.000 0.781 171 E HN 0.316 nan 8.360 nan 0.000 0.466 172 R N -0.077 120.107 120.500 -0.527 0.000 2.164 172 R HA 0.235 4.575 4.340 -0.000 0.000 0.198 172 R C 2.329 178.243 176.300 -0.643 0.000 1.028 172 R CA 0.274 56.036 56.100 -0.563 0.000 1.083 172 R CB 0.163 29.993 30.300 -0.784 0.000 1.026 172 R HN 0.092 nan 8.270 nan 0.000 0.514 173 I N 1.145 121.120 120.570 -0.990 0.000 2.296 173 I HA -0.061 4.109 4.170 -0.000 0.000 0.242 173 I C 2.659 178.216 176.117 -0.935 0.000 1.087 173 I CA 0.956 61.633 61.300 -1.038 0.000 1.393 173 I CB -0.571 36.758 38.000 -1.118 0.000 1.093 173 I HN 0.057 nan 8.210 nan 0.000 0.421 174 A N 1.843 123.837 122.820 -1.377 0.000 1.896 174 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 174 A C 0.098 177.325 177.584 -0.596 0.000 1.206 174 A CA 2.304 53.623 52.037 -1.196 0.000 0.647 174 A CB -2.147 16.190 19.000 -1.105 0.000 0.828 174 A HN 0.282 nan 8.150 nan 0.000 0.455 175 P HA -0.157 nan 4.420 nan 0.000 0.215 175 P C 1.266 178.427 177.300 -0.231 0.000 1.153 175 P CA 1.382 64.317 63.100 -0.275 0.000 0.853 175 P CB -0.060 31.510 31.700 -0.216 0.000 0.788 176 E N -0.507 119.563 120.200 -0.216 0.000 2.077 176 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 176 E C 2.149 178.658 176.600 -0.152 0.000 0.989 176 E CA 0.994 57.326 56.400 -0.114 0.000 0.800 176 E CB -1.188 28.514 29.700 0.004 0.000 0.746 176 E HN 0.098 nan 8.360 nan 0.000 0.452 177 V N 1.727 121.495 119.914 -0.243 0.000 2.332 177 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 177 V C 2.549 178.286 176.094 -0.595 0.000 1.055 177 V CA 1.425 63.544 62.300 -0.300 0.000 1.038 177 V CB -0.549 31.104 31.823 -0.283 0.000 0.651 177 V HN 0.206 nan 8.190 nan 0.000 0.450 178 L N -0.638 120.248 121.223 -0.562 0.000 2.265 178 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 178 L C 2.472 179.188 176.870 -0.257 0.000 1.117 178 L CA 1.259 55.756 54.840 -0.573 0.000 0.782 178 L CB -0.428 41.469 42.059 -0.271 0.000 0.914 178 L HN 0.241 nan 8.230 nan 0.000 0.441 179 R N -0.260 120.140 120.500 -0.166 0.000 2.313 179 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 179 R C 1.350 177.667 176.300 0.028 0.000 0.958 179 R CA 0.597 56.674 56.100 -0.039 0.000 1.047 179 R CB 0.094 30.373 30.300 -0.035 0.000 0.955 179 R HN 0.416 nan 8.270 nan 0.000 0.481 180 G N 1.011 109.832 108.800 0.034 0.000 2.176 180 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 180 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 180 G C -0.148 174.821 174.900 0.114 0.000 0.979 180 G CA -0.227 44.971 45.100 0.163 0.000 0.641 180 G HN 0.255 nan 8.290 nan 0.000 0.530 181 K N 1.086 121.524 120.400 0.062 0.000 2.326 181 K HA 0.413 4.733 4.320 -0.000 0.000 0.275 181 K C 0.089 176.766 176.600 0.128 0.000 1.018 181 K CA 0.188 56.526 56.287 0.085 0.000 0.962 181 K CB 0.638 33.178 32.500 0.066 0.000 0.953 181 K HN 0.101 nan 8.250 nan 0.000 0.475 182 T N 3.989 118.637 114.554 0.157 0.000 2.729 182 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 182 T C 0.323 175.240 174.700 0.362 0.000 0.928 182 T CA -0.296 61.939 62.100 0.224 0.000 1.045 182 T CB 0.016 68.963 68.868 0.131 0.000 0.902 182 T HN 0.312 nan 8.240 nan 0.000 0.500 183 I N 3.545 124.342 120.570 0.378 0.000 2.525 183 I HA 0.512 4.682 4.170 -0.000 0.000 0.301 183 I C -0.620 175.692 176.117 0.325 0.000 0.992 183 I CA -1.158 60.355 61.300 0.355 0.000 1.162 183 I CB 1.839 40.023 38.000 0.307 0.000 1.332 183 I HN 0.347 nan 8.210 nan 0.000 0.458 184 L N 7.321 128.529 121.223 -0.026 0.000 2.356 184 L HA 0.593 4.933 4.340 -0.000 0.000 0.277 184 L C -1.108 175.700 176.870 -0.104 0.000 0.996 184 L CA -0.065 54.559 54.840 -0.360 0.000 0.822 184 L CB 1.316 42.620 42.059 -1.258 0.000 1.256 184 L HN 0.382 nan 8.230 nan 0.000 0.413 185 I N 4.029 124.584 120.570 -0.025 0.000 2.382 185 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 185 I C -0.141 175.949 176.117 -0.045 0.000 1.007 185 I CA -0.382 60.948 61.300 0.050 0.000 1.142 185 I CB 1.748 39.812 38.000 0.107 0.000 1.289 185 I HN 0.642 nan 8.210 nan 0.000 0.453 186 S N 5.729 121.385 115.700 -0.074 0.000 2.415 186 S HA 0.730 5.200 4.470 -0.000 0.000 0.313 186 S C 0.002 174.506 174.600 -0.160 0.000 1.067 186 S CA -0.286 57.837 58.200 -0.129 0.000 1.099 186 S CB 0.251 63.357 63.200 -0.157 0.000 0.991 186 S HN 0.727 nan 8.310 nan 0.000 0.491 187 A N 4.762 127.470 122.820 -0.187 0.000 3.509 187 A HA 0.808 5.128 4.320 -0.000 0.000 0.188 187 A C -0.543 176.749 177.584 -0.487 0.000 1.116 187 A CA -0.588 51.291 52.037 -0.262 0.000 0.859 187 A CB 0.618 19.570 19.000 -0.080 0.000 1.471 187 A HN 0.831 nan 8.150 nan 0.000 0.606 188 H N -2.131 116.931 119.070 -0.013 0.000 2.864 188 H HA 0.409 4.965 4.556 -0.000 0.000 0.354 188 H C 1.446 176.742 175.328 -0.053 0.000 1.208 188 H CA -0.074 55.943 56.048 -0.051 0.000 1.191 188 H CB 1.228 31.020 29.762 0.051 0.000 1.889 188 H HN 0.771 nan 8.280 nan 0.000 0.574 189 G N 0.370 109.222 108.800 0.086 0.000 2.513 189 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 189 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 189 G C 1.060 176.020 174.900 0.100 0.000 1.160 189 G CA 0.927 46.069 45.100 0.070 0.000 0.767 189 G HN 0.518 nan 8.290 nan 0.000 0.571 190 N N 0.195 118.980 118.700 0.141 0.000 2.415 190 N HA -0.032 4.708 4.740 -0.000 0.000 0.174 190 N C 2.553 178.115 175.510 0.087 0.000 1.048 190 N CA 1.109 54.227 53.050 0.113 0.000 0.895 190 N CB 0.040 38.597 38.487 0.115 0.000 1.036 190 N HN 0.453 nan 8.380 nan 0.000 0.449 191 S N -0.002 115.760 115.700 0.104 0.000 2.428 191 S HA 0.046 4.515 4.470 -0.000 0.000 0.230 191 S C 2.072 176.691 174.600 0.031 0.000 1.014 191 S CA 0.747 58.989 58.200 0.071 0.000 0.957 191 S CB -0.200 63.058 63.200 0.097 0.000 0.784 191 S HN 0.035 nan 8.310 nan 0.000 0.499 192 S N 1.993 117.709 115.700 0.028 0.000 2.371 192 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 192 S C 2.034 176.615 174.600 -0.030 0.000 1.029 192 S CA 0.752 58.944 58.200 -0.015 0.000 0.978 192 S CB -0.254 62.933 63.200 -0.021 0.000 0.833 192 S HN 0.526 nan 8.310 nan 0.000 0.466 193 R N 1.231 121.731 120.500 0.000 0.000 2.105 193 R HA -0.044 4.295 4.340 -0.000 0.000 0.239 193 R C 2.544 178.844 176.300 0.001 0.000 1.135 193 R CA 1.267 57.366 56.100 -0.002 0.000 0.967 193 R CB -0.492 29.834 30.300 0.044 0.000 0.861 193 R HN 0.398 nan 8.270 nan 0.000 0.442 194 A N 1.222 124.056 122.820 0.024 0.000 1.877 194 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 194 A C 2.135 179.708 177.584 -0.018 0.000 1.186 194 A CA 1.078 53.136 52.037 0.036 0.000 0.620 194 A CB -0.594 18.427 19.000 0.037 0.000 0.822 194 A HN 0.280 nan 8.150 nan 0.000 0.443 195 L N -0.581 120.602 121.223 -0.067 0.000 2.093 195 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 195 L C 2.468 179.238 176.870 -0.168 0.000 1.085 195 L CA 1.091 55.840 54.840 -0.153 0.000 0.755 195 L CB -0.254 41.698 42.059 -0.178 0.000 0.904 195 L HN 0.431 nan 8.230 nan 0.000 0.435 196 L N -0.315 120.826 121.223 -0.137 0.000 2.056 196 L HA -0.273 4.067 4.340 -0.000 0.000 0.207 196 L C 2.628 179.430 176.870 -0.115 0.000 1.078 196 L CA 1.311 56.060 54.840 -0.151 0.000 0.749 196 L CB -0.513 41.430 42.059 -0.193 0.000 0.901 196 L HN 0.273 nan 8.230 nan 0.000 0.433 197 K N -0.457 119.897 120.400 -0.078 0.000 2.044 197 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 197 K C 2.205 178.761 176.600 -0.072 0.000 1.049 197 K CA 1.990 58.233 56.287 -0.074 0.000 0.927 197 K CB -0.145 32.315 32.500 -0.066 0.000 0.713 197 K HN 0.269 nan 8.250 nan 0.000 0.443 198 H N 0.575 119.555 119.070 -0.151 0.000 2.270 198 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 198 H C 1.920 177.134 175.328 -0.190 0.000 1.077 198 H CA 2.163 58.109 56.048 -0.170 0.000 1.294 198 H CB -0.322 29.301 29.762 -0.232 0.000 1.371 198 H HN 0.139 nan 8.280 nan 0.000 0.491 199 L N -0.064 120.943 121.223 -0.359 0.000 2.131 199 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 199 L C 1.759 178.492 176.870 -0.227 0.000 1.092 199 L CA 1.636 56.258 54.840 -0.364 0.000 0.759 199 L CB -0.277 41.589 42.059 -0.321 0.000 0.903 199 L HN 0.448 nan 8.230 nan 0.000 0.435 200 E N -0.462 119.639 120.200 -0.165 0.000 2.481 200 E HA 0.109 4.458 4.350 -0.000 0.000 0.198 200 E C 1.011 177.550 176.600 -0.102 0.000 1.027 200 E CA 0.343 56.683 56.400 -0.100 0.000 0.900 200 E CB 0.475 30.150 29.700 -0.042 0.000 0.993 200 E HN 0.453 nan 8.360 nan 0.000 0.482 201 G N 2.454 111.169 108.800 -0.142 0.000 2.323 201 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 201 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 201 G C 0.188 175.033 174.900 -0.092 0.000 1.040 201 G CA 0.080 45.109 45.100 -0.118 0.000 0.942 201 G HN 0.247 nan 8.290 nan 0.000 0.506 202 I N 1.341 121.855 120.570 -0.094 0.000 2.588 202 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 202 I C 1.496 177.537 176.117 -0.127 0.000 1.119 202 I CA 0.169 61.416 61.300 -0.088 0.000 1.419 202 I CB 0.952 38.907 38.000 -0.075 0.000 1.394 202 I HN 0.449 nan 8.210 nan 0.000 0.562 203 S N 3.180 118.813 115.700 -0.111 0.000 2.593 203 S HA 0.068 4.538 4.470 -0.000 0.000 0.269 203 S C 0.634 175.109 174.600 -0.208 0.000 1.334 203 S CA -0.679 57.442 58.200 -0.131 0.000 1.015 203 S CB 1.143 64.295 63.200 -0.079 0.000 0.912 203 S HN 0.574 nan 8.310 nan 0.000 0.541 204 D N 1.630 121.882 120.400 -0.246 0.000 2.190 204 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 204 D C 2.283 178.497 176.300 -0.144 0.000 0.992 204 D CA 1.974 55.772 54.000 -0.336 0.000 0.854 204 D CB -0.547 40.169 40.800 -0.140 0.000 0.936 204 D HN 0.881 nan 8.370 nan 0.000 0.462 205 E N 0.957 121.112 120.200 -0.076 0.000 2.060 205 E HA -0.101 4.249 4.350 -0.000 0.000 0.189 205 E C 1.715 178.301 176.600 -0.024 0.000 0.974 205 E CA 1.028 57.413 56.400 -0.025 0.000 0.808 205 E CB -0.637 29.056 29.700 -0.013 0.000 0.768 205 E HN 0.139 nan 8.360 nan 0.000 0.453 206 D N 0.042 120.419 120.400 -0.039 0.000 2.178 206 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 206 D C 1.833 178.123 176.300 -0.016 0.000 0.980 206 D CA 1.035 55.022 54.000 -0.022 0.000 0.842 206 D CB -0.220 40.565 40.800 -0.026 0.000 0.948 206 D HN 0.369 nan 8.370 nan 0.000 0.472 207 I N 1.120 121.659 120.570 -0.053 0.000 2.530 207 I HA -0.197 3.973 4.170 -0.000 0.000 0.257 207 I C 1.984 178.117 176.117 0.025 0.000 1.179 207 I CA 0.710 61.989 61.300 -0.035 0.000 1.440 207 I CB -0.129 37.803 38.000 -0.113 0.000 1.087 207 I HN -0.039 nan 8.210 nan 0.000 0.440 208 I N 0.512 121.103 120.570 0.035 0.000 2.493 208 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 208 I C 1.311 177.465 176.117 0.062 0.000 1.160 208 I CA 0.863 62.202 61.300 0.064 0.000 1.445 208 I CB -0.548 37.488 38.000 0.060 0.000 1.086 208 I HN 0.268 nan 8.210 nan 0.000 0.433 209 N N 0.813 119.543 118.700 0.051 0.000 2.383 209 N HA 0.115 4.855 4.740 -0.000 0.000 0.192 209 N C 0.200 175.755 175.510 0.075 0.000 1.141 209 N CA 0.445 53.529 53.050 0.056 0.000 0.851 209 N CB 0.593 39.107 38.487 0.045 0.000 0.976 209 N HN 0.181 nan 8.380 nan 0.000 0.465 210 I N 1.604 122.222 120.570 0.079 0.000 2.297 210 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 210 I C 0.162 176.337 176.117 0.097 0.000 1.033 210 I CA 0.100 61.461 61.300 0.102 0.000 1.253 210 I CB 0.633 38.682 38.000 0.082 0.000 1.396 210 I HN -0.284 nan 8.210 nan 0.000 0.476 211 T N 7.608 122.226 114.554 0.107 0.000 2.812 211 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 211 T C 0.069 174.813 174.700 0.074 0.000 0.990 211 T CA -0.474 61.675 62.100 0.082 0.000 0.960 211 T CB 1.481 70.387 68.868 0.063 0.000 0.948 211 T HN 0.242 nan 8.240 nan 0.000 0.438 212 L N 6.073 127.329 121.223 0.054 0.000 2.312 212 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 212 L C -1.842 174.987 176.870 -0.068 0.000 1.070 212 L CA -2.183 52.673 54.840 0.026 0.000 0.805 212 L CB 1.007 43.100 42.059 0.056 0.000 1.174 212 L HN 0.345 nan 8.230 nan 0.000 0.434 213 P HA 0.138 nan 4.420 nan 0.000 0.276 213 P C -0.554 176.671 177.300 -0.124 0.000 1.244 213 P CA -0.372 62.615 63.100 -0.189 0.000 0.801 213 P CB 1.049 32.551 31.700 -0.331 0.000 1.006 214 T N -3.533 110.965 114.554 -0.094 0.000 2.899 214 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 214 T C 1.104 175.770 174.700 -0.056 0.000 1.004 214 T CA 0.122 62.176 62.100 -0.078 0.000 1.043 214 T CB 0.072 68.904 68.868 -0.061 0.000 1.013 214 T HN 0.759 nan 8.240 nan 0.000 0.518 215 G N 0.248 109.024 108.800 -0.040 0.000 2.321 215 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.287 215 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.287 215 G C -0.070 174.823 174.900 -0.012 0.000 1.018 215 G CA 0.218 45.308 45.100 -0.017 0.000 0.855 215 G HN 1.138 nan 8.290 nan 0.000 0.507 216 V N 1.918 121.826 119.914 -0.011 0.000 2.443 216 V HA 0.455 4.575 4.120 -0.000 0.000 0.293 216 V C -1.712 174.426 176.094 0.073 0.000 1.021 216 V CA -1.698 60.615 62.300 0.022 0.000 0.848 216 V CB 2.369 34.178 31.823 -0.024 0.000 0.998 216 V HN 0.214 nan 8.190 nan 0.000 0.424 217 P HA 0.238 nan 4.420 nan 0.000 0.267 217 P C -0.697 176.671 177.300 0.113 0.000 1.205 217 P CA 0.201 63.328 63.100 0.044 0.000 0.765 217 P CB 0.909 32.602 31.700 -0.011 0.000 0.828 218 I N 4.297 124.921 120.570 0.091 0.000 2.328 218 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 218 I C 0.491 176.626 176.117 0.030 0.000 1.012 218 I CA -1.065 60.292 61.300 0.095 0.000 1.195 218 I CB 1.314 39.361 38.000 0.077 0.000 1.350 218 I HN 0.203 nan 8.210 nan 0.000 0.464 219 L N 8.154 129.397 121.223 0.033 0.000 2.290 219 L HA 0.495 4.834 4.340 -0.000 0.000 0.284 219 L C -1.109 175.793 176.870 0.054 0.000 1.078 219 L CA -0.076 54.799 54.840 0.058 0.000 0.815 219 L CB 1.028 43.148 42.059 0.102 0.000 1.162 219 L HN 0.468 nan 8.230 nan 0.000 0.435 220 L N 5.086 126.356 121.223 0.078 0.000 2.349 220 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 220 L C -0.705 176.228 176.870 0.104 0.000 0.996 220 L CA -0.068 54.813 54.840 0.068 0.000 0.825 220 L CB 1.758 43.845 42.059 0.046 0.000 1.243 220 L HN 0.670 nan 8.230 nan 0.000 0.412 221 E N 5.603 125.852 120.200 0.082 0.000 2.109 221 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 221 E C -1.108 175.549 176.600 0.096 0.000 0.954 221 E CA -0.407 56.051 56.400 0.097 0.000 0.779 221 E CB 1.497 31.235 29.700 0.063 0.000 1.093 221 E HN 0.479 nan 8.360 nan 0.000 0.401 222 L N 2.242 123.558 121.223 0.154 0.000 2.334 222 L HA 0.449 4.789 4.340 -0.000 0.000 0.270 222 L C 0.162 177.129 176.870 0.162 0.000 1.018 222 L CA -1.081 53.862 54.840 0.173 0.000 0.811 222 L CB 1.078 43.292 42.059 0.258 0.000 1.271 222 L HN 0.556 nan 8.230 nan 0.000 0.443 223 D N -0.570 119.912 120.400 0.137 0.000 2.539 223 D HA 0.303 4.942 4.640 -0.000 0.000 0.276 223 D C 0.927 177.333 176.300 0.176 0.000 1.206 223 D CA -0.027 54.024 54.000 0.085 0.000 1.081 223 D CB 0.348 41.175 40.800 0.046 0.000 1.142 223 D HN 0.567 nan 8.370 nan 0.000 0.595 224 E N -0.713 119.553 120.200 0.110 0.000 2.333 224 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 224 E C 1.118 177.832 176.600 0.190 0.000 1.007 224 E CA 1.187 57.698 56.400 0.186 0.000 0.845 224 E CB -0.918 28.835 29.700 0.089 0.000 0.766 224 E HN 0.450 nan 8.360 nan 0.000 0.507 225 N N -0.352 118.432 118.700 0.139 0.000 2.270 225 N HA 0.199 4.939 4.740 -0.000 0.000 0.198 225 N C 0.163 175.755 175.510 0.137 0.000 1.117 225 N CA 0.275 53.393 53.050 0.113 0.000 0.845 225 N CB 0.723 39.253 38.487 0.072 0.000 0.980 225 N HN 0.388 nan 8.380 nan 0.000 0.486 226 L N 0.038 121.374 121.223 0.188 0.000 3.865 226 L HA -0.279 4.061 4.340 -0.000 0.000 0.408 226 L C -0.458 176.502 176.870 0.150 0.000 1.209 226 L CA 0.736 55.712 54.840 0.228 0.000 0.940 226 L CB -1.377 40.860 42.059 0.297 0.000 1.971 226 L HN 0.165 nan 8.230 nan 0.000 0.899 227 R N 0.414 120.967 120.500 0.088 0.000 2.445 227 R HA 0.727 5.067 4.340 -0.000 0.000 0.308 227 R C 0.562 176.872 176.300 0.015 0.000 0.961 227 R CA -0.046 56.059 56.100 0.008 0.000 0.862 227 R CB 1.523 31.817 30.300 -0.011 0.000 1.144 227 R HN 0.220 nan 8.270 nan 0.000 0.447 228 A N 2.509 125.318 122.820 -0.018 0.000 2.584 228 A HA 0.010 4.330 4.320 -0.000 0.000 0.239 228 A C 1.219 178.800 177.584 -0.005 0.000 1.043 228 A CA -0.138 51.895 52.037 -0.007 0.000 0.756 228 A CB 0.274 19.257 19.000 -0.029 0.000 0.963 228 A HN 0.642 nan 8.150 nan 0.000 0.511 229 V N 2.919 122.837 119.914 0.006 0.000 2.788 229 V HA 0.227 4.347 4.120 -0.000 0.000 0.251 229 V C 1.471 177.556 176.094 -0.015 0.000 1.068 229 V CA 1.726 64.025 62.300 -0.002 0.000 1.090 229 V CB -0.846 30.979 31.823 0.004 0.000 0.710 229 V HN 1.153 nan 8.190 nan 0.000 0.467 230 G N -1.086 107.702 108.800 -0.020 0.000 2.727 230 G HA2 0.599 4.559 3.960 -0.000 0.000 0.289 230 G HA3 0.599 4.559 3.960 -0.000 0.000 0.289 230 G C -3.251 171.616 174.900 -0.054 0.000 1.418 230 G CA -1.106 43.972 45.100 -0.037 0.000 0.818 230 G HN 0.001 nan 8.290 nan 0.000 0.486 231 P HA 0.160 nan 4.420 nan 0.000 0.269 231 P C -0.018 177.160 177.300 -0.205 0.000 1.215 231 P CA -0.257 62.745 63.100 -0.162 0.000 0.780 231 P CB 0.218 31.776 31.700 -0.236 0.000 0.898 232 H N 0.839 119.800 119.070 -0.182 0.000 2.929 232 H HA 0.084 4.640 4.556 -0.000 0.000 0.358 232 H C -0.389 174.734 175.328 -0.342 0.000 1.111 232 H CA -0.087 55.811 56.048 -0.250 0.000 1.409 232 H CB 0.418 29.988 29.762 -0.319 0.000 1.373 232 H HN 0.419 nan 8.280 nan 0.000 0.610 233 Q N 2.735 122.412 119.800 -0.205 0.000 2.333 233 Q HA 0.294 4.634 4.340 -0.000 0.000 0.268 233 Q C -1.391 174.533 176.000 -0.127 0.000 1.007 233 Q CA -0.701 54.982 55.803 -0.200 0.000 0.810 233 Q CB 0.936 29.640 28.738 -0.056 0.000 1.264 233 Q HN 0.564 nan 8.270 nan 0.000 0.452 234 F N 4.089 124.087 119.950 0.080 0.000 2.445 234 F HA 0.230 4.757 4.527 -0.000 0.000 0.359 234 F C 0.121 175.953 175.800 0.053 0.000 1.101 234 F CA -0.657 57.388 58.000 0.076 0.000 1.177 234 F CB 0.643 39.687 39.000 0.072 0.000 1.110 234 F HN 0.319 nan 8.300 nan 0.000 0.522 235 L N 4.633 125.993 121.223 0.229 0.000 2.283 235 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 235 L C 0.550 177.498 176.870 0.129 0.000 1.073 235 L CA -0.108 54.823 54.840 0.152 0.000 0.822 235 L CB 0.086 42.220 42.059 0.124 0.000 1.186 235 L HN 0.934 nan 8.230 nan 0.000 0.436 236 G N 2.663 111.530 108.800 0.112 0.000 2.350 236 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.282 236 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.282 236 G C -1.826 173.116 174.900 0.071 0.000 1.314 236 G CA -0.823 44.326 45.100 0.080 0.000 0.915 236 G HN 0.449 nan 8.290 nan 0.000 0.499 237 D N 0.710 121.139 120.400 0.049 0.000 2.339 237 D HA 0.183 4.823 4.640 -0.000 0.000 0.256 237 D C 1.387 177.710 176.300 0.038 0.000 1.214 237 D CA -0.324 53.700 54.000 0.040 0.000 0.877 237 D CB 1.125 41.941 40.800 0.027 0.000 1.111 237 D HN 0.307 nan 8.370 nan 0.000 0.478 238 Q N 2.966 122.796 119.800 0.050 0.000 2.152 238 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 238 Q C 1.981 177.995 176.000 0.025 0.000 0.985 238 Q CA 2.128 57.964 55.803 0.054 0.000 0.863 238 Q CB -0.706 28.070 28.738 0.064 0.000 0.904 238 Q HN 0.834 nan 8.270 nan 0.000 0.422 239 E N 0.930 121.141 120.200 0.018 0.000 2.047 239 E HA -0.031 4.318 4.350 -0.000 0.000 0.191 239 E C 2.068 178.665 176.600 -0.005 0.000 0.987 239 E CA 1.529 57.934 56.400 0.007 0.000 0.799 239 E CB -0.776 28.930 29.700 0.009 0.000 0.752 239 E HN 0.469 nan 8.360 nan 0.000 0.449 240 A N 0.327 123.144 122.820 -0.005 0.000 1.930 240 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 240 A C 2.480 180.040 177.584 -0.040 0.000 1.175 240 A CA 1.436 53.464 52.037 -0.016 0.000 0.627 240 A CB -0.349 18.646 19.000 -0.007 0.000 0.815 240 A HN 0.502 nan 8.150 nan 0.000 0.443 241 I N -1.061 119.479 120.570 -0.050 0.000 2.315 241 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 241 I C 2.712 178.742 176.117 -0.145 0.000 1.117 241 I CA 1.466 62.693 61.300 -0.122 0.000 1.404 241 I CB -0.210 37.713 38.000 -0.128 0.000 1.071 241 I HN 0.316 nan 8.210 nan 0.000 0.419 242 Q N 1.031 120.786 119.800 -0.075 0.000 2.124 242 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 242 Q C 2.205 178.174 176.000 -0.052 0.000 0.977 242 Q CA 2.073 57.844 55.803 -0.054 0.000 0.850 242 Q CB -0.305 28.425 28.738 -0.012 0.000 0.901 242 Q HN 0.513 nan 8.270 nan 0.000 0.429 243 A N -0.158 122.636 122.820 -0.043 0.000 1.930 243 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 243 A C 2.207 179.763 177.584 -0.047 0.000 1.175 243 A CA 1.583 53.599 52.037 -0.034 0.000 0.627 243 A CB -0.906 18.080 19.000 -0.024 0.000 0.815 243 A HN 0.432 nan 8.150 nan 0.000 0.443 244 A N -0.113 122.665 122.820 -0.069 0.000 1.972 244 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 244 A C 2.065 179.597 177.584 -0.087 0.000 1.169 244 A CA 1.415 53.405 52.037 -0.079 0.000 0.635 244 A CB -0.530 18.407 19.000 -0.106 0.000 0.810 244 A HN 0.511 nan 8.150 nan 0.000 0.446 245 I N -0.734 119.773 120.570 -0.105 0.000 2.233 245 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 245 I C 2.502 178.597 176.117 -0.038 0.000 1.093 245 I CA 1.628 62.877 61.300 -0.085 0.000 1.380 245 I CB -0.248 37.697 38.000 -0.092 0.000 1.067 245 I HN 0.346 nan 8.210 nan 0.000 0.413 246 K N 1.691 122.073 120.400 -0.030 0.000 2.147 246 K HA -0.249 4.071 4.320 -0.000 0.000 0.205 246 K C 2.216 178.808 176.600 -0.013 0.000 1.049 246 K CA 1.455 57.733 56.287 -0.014 0.000 0.936 246 K CB -0.034 32.459 32.500 -0.012 0.000 0.722 246 K HN 0.149 nan 8.250 nan 0.000 0.446 247 K N 0.562 120.950 120.400 -0.021 0.000 2.057 247 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 247 K C 1.848 178.439 176.600 -0.014 0.000 1.049 247 K CA 1.510 57.786 56.287 -0.018 0.000 0.931 247 K CB 0.018 32.505 32.500 -0.023 0.000 0.714 247 K HN 0.021 nan 8.250 nan 0.000 0.440 248 V N 1.889 121.794 119.914 -0.014 0.000 2.358 248 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 248 V C 2.028 178.129 176.094 0.013 0.000 1.047 248 V CA 1.981 64.280 62.300 -0.001 0.000 1.035 248 V CB -0.455 31.368 31.823 0.001 0.000 0.658 248 V HN 0.402 nan 8.190 nan 0.000 0.452 249 E N 0.015 120.224 120.200 0.014 0.000 2.077 249 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 249 E C 1.840 178.449 176.600 0.016 0.000 0.989 249 E CA 1.416 57.831 56.400 0.025 0.000 0.800 249 E CB -0.253 29.460 29.700 0.023 0.000 0.746 249 E HN 0.556 nan 8.360 nan 0.000 0.452 250 D N 0.824 121.226 120.400 0.004 0.000 2.309 250 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 250 D C 1.638 177.932 176.300 -0.011 0.000 0.968 250 D CA 0.695 54.694 54.000 -0.003 0.000 0.882 250 D CB -0.129 40.666 40.800 -0.007 0.000 0.918 250 D HN 0.251 nan 8.370 nan 0.000 0.503 251 Q N -0.404 119.386 119.800 -0.016 0.000 2.291 251 Q HA -0.027 4.312 4.340 -0.000 0.000 0.206 251 Q C 1.696 177.669 176.000 -0.044 0.000 0.976 251 Q CA 1.136 56.915 55.803 -0.041 0.000 0.875 251 Q CB 0.037 28.742 28.738 -0.056 0.000 0.927 251 Q HN 0.219 nan 8.270 nan 0.000 0.450 252 G N 0.301 109.097 108.800 -0.007 0.000 3.434 252 G HA2 0.107 4.067 3.960 -0.000 0.000 0.258 252 G HA3 0.107 4.067 3.960 -0.000 0.000 0.258 252 G C -0.128 174.783 174.900 0.018 0.000 1.128 252 G CA -0.277 44.834 45.100 0.018 0.000 0.792 252 G HN -0.005 nan 8.290 nan 0.000 0.539 253 K N 0.418 120.819 120.400 0.003 0.000 2.207 253 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 253 K C -0.488 176.109 176.600 -0.005 0.000 0.941 253 K CA -0.787 55.501 56.287 0.002 0.000 0.825 253 K CB 2.988 35.488 32.500 0.001 0.000 1.119 253 K HN -0.115 nan 8.250 nan 0.000 0.430 254 V N 3.086 122.997 119.914 -0.004 0.000 2.585 254 V HA 0.242 4.362 4.120 -0.000 0.000 0.296 254 V C 0.544 176.632 176.094 -0.010 0.000 1.035 254 V CA 0.791 63.086 62.300 -0.009 0.000 1.084 254 V CB -0.208 31.610 31.823 -0.008 0.000 0.953 254 V HN 1.013 nan 8.190 nan 0.000 0.483 255 K N 0.000 120.392 120.400 -0.014 0.000 2.780 255 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 255 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 255 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543