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 2zeb_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.126 176.117 0.015 0.000 1.063 1 I CA 0.000 61.300 61.300 0.000 0.000 1.566 1 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 2 V N 4.929 124.850 119.914 0.011 0.000 2.465 2 V HA 0.829 4.949 4.120 -0.000 0.000 0.279 2 V C 1.053 177.150 176.094 0.004 0.000 1.045 2 V CA 0.808 63.114 62.300 0.011 0.000 0.938 2 V CB 0.909 32.736 31.823 0.006 0.000 0.986 2 V HN 1.173 nan 8.190 nan 0.000 0.467 3 G N 3.766 112.572 108.800 0.010 0.000 2.645 3 G HA2 0.282 4.242 3.960 -0.000 0.000 0.246 3 G HA3 0.282 4.242 3.960 -0.000 0.000 0.246 3 G C 0.592 175.505 174.900 0.021 0.000 1.322 3 G CA -0.353 44.753 45.100 0.010 0.000 0.898 3 G HN 2.369 nan 8.290 nan 0.000 0.573 4 G N -2.201 106.618 108.800 0.032 0.000 2.791 4 G HA2 0.261 4.221 3.960 -0.000 0.000 0.256 4 G HA3 0.261 4.221 3.960 -0.000 0.000 0.256 4 G C -0.168 174.774 174.900 0.070 0.000 1.380 4 G CA 1.673 46.817 45.100 0.074 0.000 0.904 4 G HN 1.763 nan 8.290 nan 0.000 0.563 5 Q N -1.118 118.736 119.800 0.090 0.000 2.991 5 Q HA 0.601 4.941 4.340 -0.000 0.000 0.322 5 Q C -0.003 176.017 176.000 0.033 0.000 0.978 5 Q CA -0.419 55.419 55.803 0.058 0.000 0.787 5 Q CB 0.791 29.568 28.738 0.065 0.000 1.492 5 Q HN 0.945 nan 8.270 nan 0.000 0.498 6 E N 0.302 120.512 120.200 0.017 0.000 2.384 6 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 6 E C -1.060 175.532 176.600 -0.014 0.000 1.012 6 E CA -0.251 56.143 56.400 -0.010 0.000 0.901 6 E CB 0.657 30.354 29.700 -0.004 0.000 0.967 6 E HN 0.551 nan 8.360 nan 0.000 0.435 7 A N 5.443 128.241 122.820 -0.035 0.000 2.354 7 A HA 0.413 4.733 4.320 -0.000 0.000 0.269 7 A C -2.297 175.237 177.584 -0.084 0.000 1.109 7 A CA -1.522 50.506 52.037 -0.014 0.000 0.800 7 A CB 0.311 19.355 19.000 0.074 0.000 1.045 7 A HN 0.583 nan 8.150 nan 0.000 0.489 8 P HA 0.142 nan 4.420 nan 0.000 0.269 8 P C 0.415 177.608 177.300 -0.179 0.000 1.209 8 P CA -0.163 62.842 63.100 -0.157 0.000 0.776 8 P CB 0.476 32.053 31.700 -0.207 0.000 0.876 9 R N 1.154 121.594 120.500 -0.100 0.000 2.200 9 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 9 R C 1.949 178.204 176.300 -0.075 0.000 1.127 9 R CA 1.832 57.924 56.100 -0.014 0.000 0.989 9 R CB -0.652 29.685 30.300 0.060 0.000 0.869 9 R HN 0.590 nan 8.270 nan 0.000 0.459 10 S N 0.557 116.145 115.700 -0.186 0.000 2.414 10 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 10 S C 0.738 175.029 174.600 -0.515 0.000 1.022 10 S CA 0.206 58.251 58.200 -0.258 0.000 0.958 10 S CB 0.086 63.171 63.200 -0.191 0.000 0.797 10 S HN 0.124 nan 8.310 nan 0.000 0.493 11 K N 0.630 120.595 120.400 -0.725 0.000 2.258 11 K HA 0.176 4.495 4.320 -0.000 0.000 0.264 11 K C -0.746 175.028 176.600 -1.377 0.000 1.007 11 K CA -0.197 55.286 56.287 -1.340 0.000 0.941 11 K CB 0.014 31.372 32.500 -1.903 0.000 0.966 11 K HN 0.535 nan 8.250 nan 0.000 0.480 12 W N -0.038 120.592 121.300 -1.118 0.000 5.820 12 W HA -0.120 4.540 4.660 -0.000 0.000 0.415 12 W C -1.689 174.029 176.519 -1.334 0.000 1.627 12 W CA -0.669 55.730 57.345 -1.576 0.000 0.991 12 W CB -1.726 27.151 29.460 -0.971 0.000 2.842 12 W HN 0.566 nan 8.180 nan 0.000 1.416 13 P HA -0.154 nan 4.420 nan 0.000 0.230 13 P C 1.176 178.218 177.300 -0.430 0.000 1.158 13 P CA 2.048 64.703 63.100 -0.740 0.000 0.769 13 P CB -0.199 31.041 31.700 -0.766 0.000 0.807 14 W N -0.361 120.841 121.300 -0.163 0.000 3.139 14 W HA 0.352 5.012 4.660 -0.000 0.000 0.260 14 W C 0.659 177.173 176.519 -0.007 0.000 1.312 14 W CA -0.543 56.761 57.345 -0.068 0.000 1.606 14 W CB -1.510 27.930 29.460 -0.033 0.000 1.118 14 W HN -0.148 nan 8.180 nan 0.000 0.675 15 Q N 2.861 122.646 119.800 -0.025 0.000 2.311 15 Q HA 0.302 4.642 4.340 -0.000 0.000 0.272 15 Q C -0.239 175.862 176.000 0.168 0.000 1.012 15 Q CA -0.057 55.791 55.803 0.074 0.000 0.891 15 Q CB 1.098 29.763 28.738 -0.122 0.000 1.201 15 Q HN 0.250 nan 8.270 nan 0.000 0.391 16 V N 1.090 121.138 119.914 0.222 0.000 3.001 16 V HA 0.881 5.001 4.120 -0.000 0.000 0.314 16 V C -0.917 175.357 176.094 0.301 0.000 1.099 16 V CA -0.459 61.972 62.300 0.219 0.000 0.989 16 V CB 2.154 34.050 31.823 0.122 0.000 1.040 16 V HN 0.768 nan 8.190 nan 0.000 0.434 17 S N 3.551 119.351 115.700 0.168 0.000 2.482 17 S HA 0.744 5.214 4.470 -0.000 0.000 0.303 17 S C -0.795 173.771 174.600 -0.057 0.000 1.091 17 S CA -0.797 57.472 58.200 0.115 0.000 1.057 17 S CB 1.000 64.083 63.200 -0.195 0.000 1.031 17 S HN 0.867 nan 8.310 nan 0.000 0.485 18 L N 4.746 125.821 121.223 -0.246 0.000 2.307 18 L HA 0.663 5.003 4.340 -0.000 0.000 0.282 18 L C 0.162 176.831 176.870 -0.336 0.000 1.051 18 L CA -0.974 53.618 54.840 -0.415 0.000 0.804 18 L CB 1.010 42.572 42.059 -0.828 0.000 1.197 18 L HN 0.533 nan 8.230 nan 0.000 0.431 19 R N 2.376 122.925 120.500 0.080 0.000 2.599 19 R HA 0.599 4.939 4.340 -0.000 0.000 0.295 19 R C -0.981 175.711 176.300 0.653 0.000 0.963 19 R CA -0.794 55.533 56.100 0.379 0.000 0.883 19 R CB 2.522 33.040 30.300 0.364 0.000 1.171 19 R HN 0.377 nan 8.270 nan 0.000 0.450 20 V N 2.589 122.831 119.914 0.546 0.000 2.513 20 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 20 V C -0.596 175.485 176.094 -0.022 0.000 1.035 20 V CA -0.810 61.643 62.300 0.256 0.000 0.889 20 V CB 1.494 33.243 31.823 -0.124 0.000 0.988 20 V HN 0.817 nan 8.190 nan 0.000 0.440 21 H N 4.698 123.533 119.070 -0.392 0.000 2.803 21 H HA 0.627 5.183 4.556 -0.000 0.000 0.330 21 H C 0.327 175.276 175.328 -0.633 0.000 1.057 21 H CA 1.187 56.585 56.048 -1.084 0.000 1.458 21 H CB 0.984 30.114 29.762 -1.053 0.000 1.470 21 H HN 0.964 nan 8.280 nan 0.000 0.560 22 G N 3.666 111.736 108.800 -1.216 0.000 2.827 22 G HA2 0.110 4.070 3.960 -0.000 0.000 0.202 22 G HA3 0.110 4.070 3.960 -0.000 0.000 0.202 22 G C -1.628 172.806 174.900 -0.777 0.000 1.185 22 G CA -0.635 43.961 45.100 -0.840 0.000 0.920 22 G HN 0.475 nan 8.290 nan 0.000 0.550 23 P HA 0.109 nan 4.420 nan 0.000 0.218 23 P C -0.291 176.947 177.300 -0.104 0.000 1.148 23 P CA 1.352 64.329 63.100 -0.205 0.000 0.822 23 P CB -0.147 31.529 31.700 -0.040 0.000 0.784 24 Y N -5.726 114.376 120.300 -0.329 0.000 2.677 24 Y HA 0.590 5.140 4.550 -0.000 0.000 0.334 24 Y C -1.298 174.438 175.900 -0.274 0.000 1.154 24 Y CA -2.575 55.366 58.100 -0.265 0.000 1.070 24 Y CB -0.087 38.246 38.460 -0.212 0.000 1.294 24 Y HN -0.287 nan 8.280 nan 0.000 0.475 25 W N 3.288 124.601 121.300 0.021 0.000 2.430 25 W HA 0.443 5.103 4.660 -0.000 0.000 0.380 25 W C -0.027 176.514 176.519 0.036 0.000 1.045 25 W CA -0.259 57.094 57.345 0.013 0.000 1.547 25 W CB 0.705 30.236 29.460 0.118 0.000 1.554 25 W HN 0.378 nan 8.180 nan 0.000 0.378 26 M N 3.353 122.915 119.600 -0.063 0.000 2.180 26 M HA 0.156 4.636 4.480 -0.000 0.000 0.358 26 M C 0.237 176.704 176.300 0.278 0.000 1.233 26 M CA -0.752 54.522 55.300 -0.044 0.000 1.114 26 M CB 0.579 32.861 32.600 -0.529 0.000 1.594 26 M HN 0.378 nan 8.290 nan 0.000 0.467 27 H N 4.518 123.754 119.070 0.277 0.000 2.964 27 H HA 0.086 4.642 4.556 -0.000 0.000 0.328 27 H C -0.285 175.150 175.328 0.178 0.000 1.030 27 H CA 0.972 57.078 56.048 0.097 0.000 1.445 27 H CB 0.351 30.065 29.762 -0.081 0.000 1.449 27 H HN 0.605 nan 8.280 nan 0.000 0.581 28 F N 0.960 120.560 119.950 -0.583 0.000 2.856 28 F HA 0.422 4.949 4.527 -0.000 0.000 0.338 28 F C -0.523 175.016 175.800 -0.436 0.000 1.005 28 F CA -0.638 57.142 58.000 -0.367 0.000 1.155 28 F CB 0.170 39.077 39.000 -0.154 0.000 1.010 28 F HN 0.467 nan 8.300 nan 0.000 0.587 29 c N 0.855 118.707 118.600 -1.247 0.000 3.285 29 c HA 0.766 5.336 4.570 -0.000 0.000 0.325 29 c C 0.705 174.568 174.090 -0.378 0.000 1.304 29 c CA -0.507 55.433 56.329 -0.647 0.000 1.319 29 c CB 1.128 43.283 42.510 -0.592 0.000 1.640 29 c HN 0.709 nan 8.230 nan 0.000 0.477 30 G N 0.155 108.943 108.800 -0.021 0.000 2.537 30 G HA2 0.794 4.754 3.960 -0.000 0.000 0.297 30 G HA3 0.794 4.754 3.960 -0.000 0.000 0.297 30 G C -0.166 174.746 174.900 0.021 0.000 1.310 30 G CA 0.257 45.435 45.100 0.130 0.000 1.027 30 G HN 1.447 nan 8.290 nan 0.000 0.505 31 G N -1.775 107.074 108.800 0.081 0.000 2.506 31 G HA2 0.629 4.589 3.960 -0.000 0.000 0.292 31 G HA3 0.629 4.589 3.960 -0.000 0.000 0.292 31 G C -0.974 174.001 174.900 0.126 0.000 1.425 31 G CA 0.364 45.504 45.100 0.068 0.000 0.788 31 G HN 1.549 nan 8.290 nan 0.000 0.490 32 S N -1.008 114.771 115.700 0.131 0.000 2.541 32 S HA 0.655 5.125 4.470 -0.000 0.000 0.280 32 S C -1.102 173.605 174.600 0.179 0.000 1.112 32 S CA -0.700 57.613 58.200 0.187 0.000 0.925 32 S CB 1.970 65.261 63.200 0.152 0.000 1.067 32 S HN 1.135 nan 8.310 nan 0.000 0.479 33 L N 3.456 124.811 121.223 0.220 0.000 2.369 33 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 33 L C 0.656 177.650 176.870 0.207 0.000 1.108 33 L CA -0.054 54.911 54.840 0.209 0.000 0.852 33 L CB 0.186 42.365 42.059 0.199 0.000 1.169 33 L HN 0.842 nan 8.230 nan 0.000 0.452 34 I N 0.855 121.560 120.570 0.225 0.000 4.082 34 I HA 0.416 4.586 4.170 -0.000 0.000 0.337 34 I C -0.180 176.114 176.117 0.295 0.000 1.352 34 I CA -0.392 61.032 61.300 0.207 0.000 1.097 34 I CB 0.053 38.156 38.000 0.173 0.000 1.048 34 I HN 0.682 nan 8.210 nan 0.000 0.393 35 H N -0.071 119.126 119.070 0.210 0.000 3.081 35 H HA 0.299 4.855 4.556 -0.000 0.000 0.322 35 H C -2.755 172.708 175.328 0.226 0.000 1.266 35 H CA -0.773 55.411 56.048 0.227 0.000 1.279 35 H CB 1.671 31.607 29.762 0.289 0.000 1.954 35 H HN -0.343 nan 8.280 nan 0.000 0.530 36 P HA -0.138 nan 4.420 nan 0.000 0.222 36 P C 0.586 177.918 177.300 0.053 0.000 1.142 36 P CA 1.376 64.416 63.100 -0.100 0.000 0.788 36 P CB 0.282 31.858 31.700 -0.207 0.000 0.767 37 Q N -3.050 116.936 119.800 0.311 0.000 2.149 37 Q HA 0.115 4.455 4.340 -0.000 0.000 0.221 37 Q C -0.895 175.066 176.000 -0.065 0.000 0.807 37 Q CA -0.182 55.709 55.803 0.146 0.000 1.000 37 Q CB 0.456 29.255 28.738 0.101 0.000 1.157 37 Q HN 0.120 nan 8.270 nan 0.000 0.487 38 W N -0.009 121.434 121.300 0.239 0.000 2.781 38 W HA 0.512 5.172 4.660 0.000 0.000 0.333 38 W C -1.024 175.562 176.519 0.112 0.000 1.047 38 W CA -0.638 56.788 57.345 0.134 0.000 1.236 38 W CB 1.501 31.012 29.460 0.086 0.000 1.394 38 W HN -0.318 nan 8.180 nan 0.000 0.466 39 V N 4.825 124.903 119.914 0.274 0.000 2.435 39 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 39 V C -0.525 175.685 176.094 0.194 0.000 1.030 39 V CA -1.017 61.398 62.300 0.193 0.000 0.881 39 V CB 1.409 33.295 31.823 0.105 0.000 0.983 39 V HN 0.380 nan 8.190 nan 0.000 0.445 40 L N 4.833 126.153 121.223 0.161 0.000 2.307 40 L HA 0.804 5.144 4.340 -0.000 0.000 0.282 40 L C 0.071 176.991 176.870 0.083 0.000 1.051 40 L CA 1.161 56.081 54.840 0.133 0.000 0.804 40 L CB 1.668 43.799 42.059 0.120 0.000 1.197 40 L HN 0.855 nan 8.230 nan 0.000 0.431 41 T N 2.786 117.371 114.554 0.052 0.000 2.645 41 T HA 0.785 5.135 4.350 -0.000 0.000 0.300 41 T C -1.493 173.160 174.700 -0.078 0.000 1.210 41 T CA -0.074 62.017 62.100 -0.015 0.000 1.034 41 T CB 1.118 69.964 68.868 -0.037 0.000 1.537 41 T HN 0.847 nan 8.240 nan 0.000 0.492 42 A N 0.680 123.397 122.820 -0.172 0.000 2.301 42 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 42 A C 1.443 178.780 177.584 -0.412 0.000 1.185 42 A CA 0.253 52.112 52.037 -0.296 0.000 0.830 42 A CB 0.374 19.132 19.000 -0.402 0.000 1.112 42 A HN 1.175 nan 8.150 nan 0.000 0.508 43 A N 1.619 124.112 122.820 -0.544 0.000 1.986 43 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 43 A C 1.779 178.897 177.584 -0.777 0.000 1.171 43 A CA 1.929 53.507 52.037 -0.764 0.000 0.640 43 A CB -0.995 17.243 19.000 -1.271 0.000 0.811 43 A HN 1.096 nan 8.150 nan 0.000 0.451 44 H N -2.094 116.572 119.070 -0.674 0.000 2.546 44 H HA -0.021 4.535 4.556 -0.000 0.000 0.277 44 H C 1.763 177.094 175.328 0.004 0.000 1.004 44 H CA 1.173 57.144 56.048 -0.129 0.000 1.231 44 H CB -0.725 29.096 29.762 0.099 0.000 1.382 44 H HN 0.436 nan 8.280 nan 0.000 0.580 45 c N 1.308 119.678 118.600 -0.383 0.000 2.446 45 c HA -0.010 4.560 4.570 -0.000 0.000 0.279 45 c C 2.376 176.545 174.090 0.130 0.000 1.366 45 c CA 0.899 57.208 56.329 -0.034 0.000 1.763 45 c CB -0.481 41.992 42.510 -0.061 0.000 1.929 45 c HN 0.705 nan 8.230 nan 0.000 0.509 46 V N -2.562 117.369 119.914 0.028 0.000 3.276 46 V HA 0.666 4.786 4.120 -0.000 0.000 0.319 46 V C 0.364 176.492 176.094 0.056 0.000 1.476 46 V CA 0.488 62.822 62.300 0.056 0.000 1.097 46 V CB -0.328 31.536 31.823 0.069 0.000 0.988 46 V HN 0.340 nan 8.190 nan 0.000 0.473 47 G N 0.549 109.404 108.800 0.093 0.000 2.663 47 G HA2 0.604 4.564 3.960 -0.000 0.000 0.299 47 G HA3 0.604 4.564 3.960 -0.000 0.000 0.299 47 G C -2.621 172.452 174.900 0.288 0.000 1.372 47 G CA -0.118 45.102 45.100 0.200 0.000 0.781 47 G HN -0.066 nan 8.290 nan 0.000 0.491 48 P HA 0.140 nan 4.420 nan 0.000 0.245 48 P C -0.250 177.142 177.300 0.153 0.000 1.206 48 P CA 0.208 63.453 63.100 0.242 0.000 0.781 48 P CB 0.402 32.160 31.700 0.097 0.000 0.994 49 D N 0.181 120.639 120.400 0.097 0.000 2.414 49 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 49 D C 0.072 176.411 176.300 0.066 0.000 1.129 49 D CA 0.013 54.056 54.000 0.071 0.000 0.885 49 D CB 0.861 41.684 40.800 0.038 0.000 1.198 49 D HN -0.205 nan 8.370 nan 0.000 0.437 50 V N 3.428 123.377 119.914 0.058 0.000 2.572 50 V HA 0.129 4.249 4.120 -0.000 0.000 0.291 50 V C 0.451 176.564 176.094 0.032 0.000 1.039 50 V CA 0.346 62.677 62.300 0.050 0.000 1.055 50 V CB 0.488 32.340 31.823 0.047 0.000 0.969 50 V HN 0.427 nan 8.190 nan 0.000 0.482 51 K N 2.558 122.975 120.400 0.029 0.000 2.395 51 K HA 0.416 4.736 4.320 -0.000 0.000 0.247 51 K C -1.019 175.594 176.600 0.021 0.000 0.973 51 K CA -1.059 55.236 56.287 0.014 0.000 0.828 51 K CB 1.644 34.142 32.500 -0.003 0.000 1.272 51 K HN 0.548 nan 8.250 nan 0.000 0.439 52 D N 1.856 122.266 120.400 0.016 0.000 2.434 52 D HA 0.005 4.645 4.640 -0.000 0.000 0.252 52 D C 0.856 177.179 176.300 0.039 0.000 1.185 52 D CA 0.197 54.211 54.000 0.023 0.000 0.886 52 D CB 0.684 41.493 40.800 0.016 0.000 1.148 52 D HN 0.460 nan 8.370 nan 0.000 0.483 53 L N 3.515 124.759 121.223 0.036 0.000 2.187 53 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 53 L C 2.307 179.211 176.870 0.057 0.000 1.100 53 L CA 1.282 56.145 54.840 0.040 0.000 0.765 53 L CB -0.273 41.797 42.059 0.018 0.000 0.904 53 L HN 0.514 nan 8.230 nan 0.000 0.437 54 A N -0.289 122.564 122.820 0.054 0.000 2.121 54 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 54 A C 2.332 180.015 177.584 0.165 0.000 1.154 54 A CA 1.331 53.412 52.037 0.074 0.000 0.679 54 A CB -0.433 18.586 19.000 0.033 0.000 0.795 54 A HN 0.380 nan 8.150 nan 0.000 0.458 55 A N -1.597 121.314 122.820 0.153 0.000 2.251 55 A HA 0.486 4.806 4.320 -0.000 0.000 0.209 55 A C 0.536 178.360 177.584 0.400 0.000 1.187 55 A CA 0.252 52.412 52.037 0.204 0.000 0.823 55 A CB -0.247 18.800 19.000 0.078 0.000 0.846 55 A HN 0.528 nan 8.150 nan 0.000 0.486 56 L N -0.145 121.280 121.223 0.337 0.000 2.362 56 L HA 0.714 5.054 4.340 -0.000 0.000 0.271 56 L C -0.765 176.178 176.870 0.122 0.000 1.002 56 L CA -0.471 54.555 54.840 0.310 0.000 0.818 56 L CB 1.586 43.764 42.059 0.198 0.000 1.298 56 L HN 0.086 nan 8.230 nan 0.000 0.420 57 R N 2.861 123.378 120.500 0.028 0.000 2.774 57 R HA 0.714 5.054 4.340 -0.000 0.000 0.272 57 R C -1.727 174.505 176.300 -0.112 0.000 1.000 57 R CA -0.803 55.165 56.100 -0.221 0.000 0.906 57 R CB 2.218 32.120 30.300 -0.664 0.000 1.227 57 R HN 0.443 nan 8.270 nan 0.000 0.468 58 V N 2.091 121.925 119.914 -0.134 0.000 2.495 58 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 58 V C -0.414 175.616 176.094 -0.106 0.000 1.031 58 V CA -0.730 61.515 62.300 -0.091 0.000 0.871 58 V CB 1.873 33.660 31.823 -0.059 0.000 0.988 58 V HN 0.592 nan 8.190 nan 0.000 0.432 59 Q N 4.214 123.959 119.800 -0.091 0.000 2.322 59 Q HA 0.629 4.969 4.340 -0.000 0.000 0.265 59 Q C -1.042 174.937 176.000 -0.036 0.000 0.985 59 Q CA -0.245 55.498 55.803 -0.099 0.000 0.849 59 Q CB 1.543 30.186 28.738 -0.159 0.000 1.274 59 Q HN 0.676 nan 8.270 nan 0.000 0.449 60 L N 1.778 122.995 121.223 -0.011 0.000 2.543 60 L HA 0.467 4.807 4.340 -0.000 0.000 0.231 60 L C 0.386 177.313 176.870 0.095 0.000 1.194 60 L CA -1.128 53.741 54.840 0.049 0.000 0.823 60 L CB 0.194 42.280 42.059 0.046 0.000 1.374 60 L HN 0.668 nan 8.230 nan 0.000 0.507 61 R N 1.546 122.118 120.500 0.121 0.000 2.549 61 R HA -0.067 4.273 4.340 -0.000 0.000 0.336 61 R C -0.654 175.812 176.300 0.277 0.000 0.891 61 R CA 0.820 57.016 56.100 0.160 0.000 1.102 61 R CB -0.349 29.921 30.300 -0.051 0.000 0.899 61 R HN 0.524 nan 8.270 nan 0.000 0.407 62 E N 2.519 122.933 120.200 0.357 0.000 2.266 62 E HA 0.075 4.425 4.350 -0.000 0.000 0.268 62 E C -0.379 176.523 176.600 0.505 0.000 0.879 62 E CA -0.751 55.867 56.400 0.363 0.000 0.762 62 E CB 1.789 31.554 29.700 0.110 0.000 1.199 62 E HN 0.621 nan 8.360 nan 0.000 0.422 63 Q N 1.365 121.445 119.800 0.468 0.000 2.096 63 Q HA -0.004 4.336 4.340 -0.000 0.000 0.197 63 Q C -0.451 175.528 176.000 -0.035 0.000 0.964 63 Q CA 1.690 57.566 55.803 0.122 0.000 0.838 63 Q CB 0.193 28.875 28.738 -0.094 0.000 0.906 63 Q HN 0.491 nan 8.270 nan 0.000 0.444 64 H N -1.336 118.012 119.070 0.463 0.000 2.690 64 H HA 0.432 4.988 4.556 0.000 0.000 0.368 64 H C -1.014 174.535 175.328 0.368 0.000 1.150 64 H CA -0.872 55.411 56.048 0.392 0.000 1.174 64 H CB 1.289 31.122 29.762 0.120 0.000 1.684 64 H HN 0.032 nan 8.280 nan 0.000 0.538 65 L N 3.011 124.275 121.223 0.068 0.000 2.456 65 L HA -0.066 4.274 4.340 -0.000 0.000 0.272 65 L C 0.129 176.843 176.870 -0.259 0.000 1.189 65 L CA 0.335 54.786 54.840 -0.647 0.000 0.846 65 L CB 0.009 41.209 42.059 -1.431 0.000 1.111 65 L HN 0.884 nan 8.230 nan 0.000 0.475 66 Y N 0.411 120.685 120.300 -0.044 0.000 3.717 66 Y HA -0.430 4.120 4.550 0.000 0.000 0.389 66 Y C 1.470 177.372 175.900 0.003 0.000 1.263 66 Y CA 1.313 59.410 58.100 -0.004 0.000 2.057 66 Y CB -2.324 36.162 38.460 0.043 0.000 0.874 66 Y HN 0.678 nan 8.280 nan 0.000 0.450 67 Y N 0.918 121.322 120.300 0.173 0.000 2.097 67 Y HA -0.044 4.506 4.550 -0.000 0.000 0.282 67 Y C 1.224 177.175 175.900 0.084 0.000 1.152 67 Y CA 2.053 60.227 58.100 0.123 0.000 1.136 67 Y CB -0.641 37.881 38.460 0.105 0.000 0.975 67 Y HN 0.350 nan 8.280 nan 0.000 0.498 68 Q N 1.576 120.844 119.800 -0.886 0.000 2.656 68 Q HA 0.167 4.507 4.340 -0.000 0.000 0.389 68 Q C -1.341 174.415 176.000 -0.407 0.000 0.883 68 Q CA -0.536 54.959 55.803 -0.512 0.000 1.056 68 Q CB 0.424 28.909 28.738 -0.423 0.000 1.391 68 Q HN 0.365 nan 8.270 nan 0.000 0.399 69 D N 1.972 122.223 120.400 -0.249 0.000 2.458 69 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 69 D C -0.095 176.123 176.300 -0.136 0.000 1.146 69 D CA 0.785 54.680 54.000 -0.175 0.000 0.877 69 D CB 0.734 41.496 40.800 -0.063 0.000 1.176 69 D HN 0.198 nan 8.370 nan 0.000 0.461 70 Q N 1.892 121.608 119.800 -0.139 0.000 2.558 70 Q HA 0.324 4.664 4.340 -0.000 0.000 0.252 70 Q C -0.572 175.345 176.000 -0.140 0.000 1.015 70 Q CA -0.430 55.304 55.803 -0.115 0.000 0.720 70 Q CB 1.164 29.849 28.738 -0.087 0.000 1.215 70 Q HN 0.304 nan 8.270 nan 0.000 0.500 71 L N 2.859 123.969 121.223 -0.188 0.000 2.397 71 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 71 L C -0.282 176.450 176.870 -0.230 0.000 1.148 71 L CA -0.348 54.333 54.840 -0.265 0.000 0.825 71 L CB 0.512 42.288 42.059 -0.472 0.000 1.117 71 L HN 0.396 nan 8.230 nan 0.000 0.456 72 L N 4.623 125.719 121.223 -0.211 0.000 2.349 72 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 72 L C -2.180 174.593 176.870 -0.161 0.000 0.996 72 L CA -1.931 52.816 54.840 -0.155 0.000 0.825 72 L CB 2.105 44.100 42.059 -0.107 0.000 1.243 72 L HN 0.359 nan 8.230 nan 0.000 0.412 73 P HA 0.144 nan 4.420 nan 0.000 0.272 73 P C -0.798 176.441 177.300 -0.101 0.000 1.230 73 P CA -0.286 62.740 63.100 -0.124 0.000 0.788 73 P CB 1.637 33.278 31.700 -0.098 0.000 0.949 74 V N 1.418 121.283 119.914 -0.081 0.000 2.555 74 V HA 0.167 4.287 4.120 -0.000 0.000 0.302 74 V C 1.436 177.482 176.094 -0.080 0.000 1.038 74 V CA 0.037 62.286 62.300 -0.085 0.000 0.887 74 V CB 1.448 33.237 31.823 -0.056 0.000 0.991 74 V HN 0.722 nan 8.190 nan 0.000 0.434 75 S N 3.867 119.497 115.700 -0.116 0.000 2.483 75 S HA 0.330 4.801 4.470 -0.000 0.000 0.221 75 S C 0.718 175.269 174.600 -0.082 0.000 1.030 75 S CA -0.131 58.011 58.200 -0.097 0.000 0.925 75 S CB 0.362 63.493 63.200 -0.115 0.000 0.795 75 S HN 0.628 nan 8.310 nan 0.000 0.511 76 R N -0.062 120.372 120.500 -0.111 0.000 2.626 76 R HA 0.570 4.910 4.340 -0.000 0.000 0.274 76 R C -1.905 174.369 176.300 -0.044 0.000 1.031 76 R CA -0.490 55.572 56.100 -0.064 0.000 0.898 76 R CB 1.910 32.172 30.300 -0.063 0.000 1.222 76 R HN 0.228 nan 8.270 nan 0.000 0.455 77 I N 4.390 124.965 120.570 0.007 0.000 2.382 77 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 77 I C -0.388 175.759 176.117 0.050 0.000 1.007 77 I CA -0.683 60.636 61.300 0.032 0.000 1.142 77 I CB 1.479 39.505 38.000 0.044 0.000 1.289 77 I HN 0.293 nan 8.210 nan 0.000 0.453 78 I N 7.846 128.445 120.570 0.048 0.000 2.330 78 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 78 I C 0.027 176.257 176.117 0.188 0.000 1.025 78 I CA -0.576 60.739 61.300 0.025 0.000 1.197 78 I CB 1.210 39.029 38.000 -0.302 0.000 1.358 78 I HN 0.118 nan 8.210 nan 0.000 0.467 79 V N 5.738 125.773 119.914 0.203 0.000 2.427 79 V HA 0.226 4.346 4.120 -0.000 0.000 0.286 79 V C 0.604 176.838 176.094 0.232 0.000 1.034 79 V CA -0.842 61.574 62.300 0.193 0.000 0.893 79 V CB 1.462 33.365 31.823 0.133 0.000 0.982 79 V HN 0.597 nan 8.190 nan 0.000 0.452 80 H N 8.395 127.390 119.070 -0.125 0.000 3.070 80 H HA 0.043 4.599 4.556 0.000 0.000 0.313 80 H C -1.547 173.728 175.328 -0.090 0.000 0.997 80 H CA -1.036 54.742 56.048 -0.450 0.000 1.438 80 H CB 1.663 30.776 29.762 -1.083 0.000 1.455 80 H HN 0.409 nan 8.280 nan 0.000 0.575 81 P HA -0.098 nan 4.420 nan 0.000 0.230 81 P C 0.857 178.240 177.300 0.139 0.000 1.158 81 P CA 0.686 63.798 63.100 0.020 0.000 0.769 81 P CB 0.483 32.164 31.700 -0.032 0.000 0.807 82 Q N -1.129 118.888 119.800 0.361 0.000 2.432 82 Q HA 0.053 4.393 4.340 -0.000 0.000 0.205 82 Q C 0.546 176.671 176.000 0.208 0.000 0.945 82 Q CA -0.063 55.909 55.803 0.281 0.000 0.924 82 Q CB -0.425 28.499 28.738 0.309 0.000 1.016 82 Q HN 0.310 nan 8.270 nan 0.000 0.503 83 F N 0.512 120.521 119.950 0.098 0.000 2.456 83 F HA 0.057 4.584 4.527 -0.000 0.000 0.358 83 F C 0.639 176.516 175.800 0.127 0.000 1.095 83 F CA -0.129 57.892 58.000 0.035 0.000 1.216 83 F CB 0.384 39.369 39.000 -0.026 0.000 1.125 83 F HN -0.067 nan 8.300 nan 0.000 0.549 84 Y N 3.106 122.781 120.300 -1.042 0.000 2.844 84 Y HA 0.200 4.750 4.550 -0.000 0.000 0.256 84 Y C 0.219 175.368 175.900 -1.253 0.000 1.134 84 Y CA 0.869 58.362 58.100 -1.010 0.000 1.209 84 Y CB 0.143 38.343 38.460 -0.433 0.000 1.418 84 Y HN 0.597 nan 8.280 nan 0.000 0.459 85 T N -1.786 112.202 114.554 -0.943 0.000 2.901 85 T HA 0.646 4.996 4.350 -0.000 0.000 0.293 85 T C 0.858 175.413 174.700 -0.242 0.000 1.084 85 T CA -0.293 61.434 62.100 -0.622 0.000 1.008 85 T CB 1.640 70.251 68.868 -0.428 0.000 1.170 85 T HN 0.226 nan 8.240 nan 0.000 0.509 86 A N 0.470 123.224 122.820 -0.110 0.000 2.015 86 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 86 A C 2.102 179.362 177.584 -0.540 0.000 1.163 86 A CA 1.341 53.302 52.037 -0.127 0.000 0.646 86 A CB -0.875 17.997 19.000 -0.214 0.000 0.806 86 A HN 0.808 nan 8.150 nan 0.000 0.448 87 Q N -0.506 118.841 119.800 -0.756 0.000 2.245 87 Q HA 0.163 4.503 4.340 -0.000 0.000 0.201 87 Q C 1.719 177.508 176.000 -0.352 0.000 0.955 87 Q CA 0.950 56.245 55.803 -0.848 0.000 0.870 87 Q CB -0.234 27.984 28.738 -0.867 0.000 0.945 87 Q HN 0.748 nan 8.270 nan 0.000 0.461 88 I N -0.846 119.578 120.570 -0.244 0.000 2.406 88 I HA 0.035 4.205 4.170 -0.000 0.000 0.249 88 I C 1.108 177.188 176.117 -0.061 0.000 1.122 88 I CA 0.820 62.046 61.300 -0.123 0.000 1.431 88 I CB -0.044 37.897 38.000 -0.100 0.000 1.087 88 I HN 0.299 nan 8.210 nan 0.000 0.424 89 G N -0.456 108.324 108.800 -0.032 0.000 2.362 89 G HA2 0.210 4.170 3.960 -0.000 0.000 0.517 89 G HA3 0.210 4.170 3.960 -0.000 0.000 0.517 89 G C 0.154 175.101 174.900 0.077 0.000 1.256 89 G CA -0.438 44.682 45.100 0.032 0.000 1.027 89 G HN 0.928 nan 8.290 nan 0.000 0.491 90 A N -1.186 121.619 122.820 -0.024 0.000 2.791 90 A HA -0.049 4.271 4.320 -0.000 0.000 0.292 90 A C 0.538 177.947 177.584 -0.292 0.000 1.487 90 A CA 1.999 53.829 52.037 -0.345 0.000 0.760 90 A CB -1.600 17.164 19.000 -0.392 0.000 1.031 90 A HN 2.210 nan 8.150 nan 0.000 0.503 91 D N 0.103 120.400 120.400 -0.173 0.000 2.551 91 D HA 0.532 5.172 4.640 -0.000 0.000 0.223 91 D C -0.188 175.893 176.300 -0.365 0.000 1.144 91 D CA 0.538 54.376 54.000 -0.269 0.000 1.025 91 D CB -0.357 40.450 40.800 0.012 0.000 1.085 91 D HN 0.690 nan 8.370 nan 0.000 0.506 92 I N 0.867 121.137 120.570 -0.501 0.000 2.841 92 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 92 I C -1.782 174.177 176.117 -0.263 0.000 1.304 92 I CA -0.527 60.552 61.300 -0.368 0.000 1.019 92 I CB 1.717 39.425 38.000 -0.486 0.000 1.282 92 I HN 0.251 nan 8.210 nan 0.000 0.432 93 A N 6.673 129.480 122.820 -0.021 0.000 2.602 93 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 93 A C -2.224 175.497 177.584 0.229 0.000 1.114 93 A CA -0.580 51.550 52.037 0.155 0.000 0.683 93 A CB 1.823 20.828 19.000 0.007 0.000 1.281 93 A HN 0.607 nan 8.150 nan 0.000 0.416 94 L N 0.598 121.956 121.223 0.226 0.000 2.410 94 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 94 L C -1.295 175.682 176.870 0.178 0.000 0.983 94 L CA -0.445 54.517 54.840 0.204 0.000 0.822 94 L CB 1.892 44.025 42.059 0.122 0.000 1.285 94 L HN 0.630 nan 8.230 nan 0.000 0.409 95 L N 2.433 123.750 121.223 0.157 0.000 2.322 95 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 95 L C -0.139 176.637 176.870 -0.157 0.000 1.014 95 L CA -0.444 54.408 54.840 0.020 0.000 0.815 95 L CB 1.847 43.908 42.059 0.004 0.000 1.247 95 L HN 0.562 nan 8.230 nan 0.000 0.421 96 E N 3.765 123.702 120.200 -0.438 0.000 2.115 96 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 96 E C -0.777 175.542 176.600 -0.468 0.000 0.987 96 E CA -0.649 55.208 56.400 -0.905 0.000 0.797 96 E CB 0.932 29.977 29.700 -1.091 0.000 1.086 96 E HN 0.500 nan 8.360 nan 0.000 0.397 97 L N 3.895 124.883 121.223 -0.392 0.000 2.483 97 L HA 0.024 4.364 4.340 -0.000 0.000 0.275 97 L C 1.665 178.410 176.870 -0.208 0.000 1.220 97 L CA 0.258 54.965 54.840 -0.221 0.000 0.833 97 L CB 0.439 42.411 42.059 -0.145 0.000 1.102 97 L HN 0.756 nan 8.230 nan 0.000 0.490 98 E N 0.530 120.646 120.200 -0.140 0.000 2.204 98 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 98 E C -0.047 176.500 176.600 -0.088 0.000 0.989 98 E CA 0.922 57.256 56.400 -0.110 0.000 0.824 98 E CB 0.481 30.131 29.700 -0.083 0.000 0.756 98 E HN 0.453 nan 8.360 nan 0.000 0.477 99 E N 0.198 120.350 120.200 -0.080 0.000 2.340 99 E HA 0.294 4.644 4.350 -0.000 0.000 0.273 99 E C -2.548 174.026 176.600 -0.044 0.000 0.891 99 E CA -2.371 53.998 56.400 -0.051 0.000 0.757 99 E CB 1.733 31.410 29.700 -0.038 0.000 1.231 99 E HN 0.010 nan 8.360 nan 0.000 0.439 100 P HA 0.045 nan 4.420 nan 0.000 0.269 100 P C -0.018 177.278 177.300 -0.006 0.000 1.217 100 P CA -0.253 62.848 63.100 0.001 0.000 0.783 100 P CB 0.690 32.401 31.700 0.020 0.000 0.898 101 V N 2.660 122.574 119.914 0.001 0.000 2.567 101 V HA 0.077 4.197 4.120 -0.000 0.000 0.289 101 V C 0.677 176.779 176.094 0.013 0.000 1.049 101 V CA -0.614 61.691 62.300 0.008 0.000 0.969 101 V CB 0.825 32.663 31.823 0.025 0.000 0.995 101 V HN 0.497 nan 8.190 nan 0.000 0.471 102 K N 4.276 124.686 120.400 0.015 0.000 2.160 102 K HA 0.108 4.428 4.320 -0.000 0.000 0.263 102 K C -0.579 176.046 176.600 0.041 0.000 1.120 102 K CA 0.053 56.354 56.287 0.022 0.000 1.115 102 K CB -0.503 32.008 32.500 0.019 0.000 0.971 102 K HN 0.293 nan 8.250 nan 0.000 0.400 103 V N 3.718 123.659 119.914 0.043 0.000 2.352 103 V HA -0.022 4.098 4.120 -0.000 0.000 0.253 103 V C 0.760 176.900 176.094 0.077 0.000 1.083 103 V CA -0.107 62.236 62.300 0.072 0.000 0.993 103 V CB -0.515 31.345 31.823 0.062 0.000 1.111 103 V HN 0.922 nan 8.190 nan 0.000 0.490 104 S N 3.883 119.644 115.700 0.101 0.000 2.430 104 S HA 0.322 4.792 4.470 -0.000 0.000 0.246 104 S C 1.251 175.929 174.600 0.130 0.000 1.155 104 S CA 0.109 58.365 58.200 0.095 0.000 1.054 104 S CB 0.728 63.983 63.200 0.093 0.000 1.154 104 S HN 0.433 nan 8.310 nan 0.000 0.482 105 S N -0.241 115.538 115.700 0.133 0.000 2.497 105 S HA 0.137 4.607 4.470 -0.000 0.000 0.221 105 S C 1.545 176.252 174.600 0.178 0.000 1.037 105 S CA 0.419 58.708 58.200 0.149 0.000 0.920 105 S CB -0.443 62.810 63.200 0.088 0.000 0.800 105 S HN 0.788 nan 8.310 nan 0.000 0.505 106 H N 0.805 119.907 119.070 0.054 0.000 2.544 106 H HA 0.376 4.932 4.556 0.000 0.000 0.269 106 H C 0.240 175.551 175.328 -0.029 0.000 0.970 106 H CA 0.820 56.864 56.048 -0.006 0.000 1.219 106 H CB 0.471 30.229 29.762 -0.006 0.000 1.421 106 H HN 0.153 nan 8.280 nan 0.000 0.555 107 V N 2.903 122.855 119.914 0.063 0.000 2.569 107 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 107 V C -1.493 174.672 176.094 0.118 0.000 1.044 107 V CA -0.340 61.962 62.300 0.003 0.000 0.874 107 V CB 1.248 33.113 31.823 0.070 0.000 1.002 107 V HN 0.613 nan 8.190 nan 0.000 0.424 108 H N 2.244 121.358 119.070 0.074 0.000 2.932 108 H HA 0.468 5.024 4.556 -0.000 0.000 0.307 108 H C -0.694 174.776 175.328 0.238 0.000 1.391 108 H CA -0.084 56.041 56.048 0.127 0.000 1.130 108 H CB 1.448 31.274 29.762 0.106 0.000 1.836 108 H HN 0.728 nan 8.280 nan 0.000 0.522 109 T N -0.552 114.232 114.554 0.384 0.000 2.898 109 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 109 T C 0.365 175.259 174.700 0.322 0.000 1.049 109 T CA -0.528 61.754 62.100 0.305 0.000 1.095 109 T CB 1.155 70.156 68.868 0.222 0.000 0.976 109 T HN 0.435 nan 8.240 nan 0.000 0.539 110 V N 2.391 122.369 119.914 0.108 0.000 2.785 110 V HA 0.431 4.551 4.120 -0.000 0.000 0.300 110 V C 0.456 176.490 176.094 -0.099 0.000 1.062 110 V CA -0.423 61.704 62.300 -0.289 0.000 1.029 110 V CB 1.551 32.798 31.823 -0.959 0.000 1.024 110 V HN 1.198 nan 8.190 nan 0.000 0.477 111 T N 7.484 121.984 114.554 -0.091 0.000 2.817 111 T HA 0.436 4.786 4.350 -0.000 0.000 0.293 111 T C -0.075 174.639 174.700 0.024 0.000 0.964 111 T CA -0.143 61.971 62.100 0.023 0.000 1.085 111 T CB 0.603 69.510 68.868 0.066 0.000 0.921 111 T HN 0.487 nan 8.240 nan 0.000 0.502 112 L N 5.584 126.854 121.223 0.077 0.000 2.418 112 L HA 0.383 4.723 4.340 -0.000 0.000 0.265 112 L C -1.534 175.418 176.870 0.136 0.000 1.143 112 L CA -2.029 52.875 54.840 0.107 0.000 0.809 112 L CB 0.555 42.698 42.059 0.140 0.000 1.124 112 L HN 0.401 nan 8.230 nan 0.000 0.456 113 P HA 0.231 nan 4.420 nan 0.000 0.276 113 P C -2.663 174.714 177.300 0.127 0.000 1.244 113 P CA -1.451 61.761 63.100 0.187 0.000 0.801 113 P CB 0.124 32.029 31.700 0.343 0.000 1.006 114 P HA 0.066 nan 4.420 nan 0.000 0.272 114 P C 0.625 177.948 177.300 0.039 0.000 1.223 114 P CA -0.146 62.981 63.100 0.045 0.000 0.784 114 P CB 0.455 32.155 31.700 -0.000 0.000 0.923 115 A N 2.468 125.317 122.820 0.047 0.000 2.131 115 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 115 A C 1.987 179.570 177.584 -0.001 0.000 1.158 115 A CA 1.982 54.040 52.037 0.035 0.000 0.665 115 A CB -1.327 17.691 19.000 0.030 0.000 0.795 115 A HN 0.657 nan 8.150 nan 0.000 0.460 116 S N -0.914 114.771 115.700 -0.026 0.000 2.558 116 S HA 0.111 4.581 4.470 -0.000 0.000 0.217 116 S C 0.518 175.053 174.600 -0.109 0.000 0.975 116 S CA 0.315 58.483 58.200 -0.053 0.000 0.912 116 S CB -0.092 63.079 63.200 -0.048 0.000 0.776 116 S HN 0.456 nan 8.310 nan 0.000 0.526 117 E N 1.551 121.648 120.200 -0.171 0.000 2.259 117 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 117 E C 0.477 176.802 176.600 -0.458 0.000 1.037 117 E CA 0.137 56.293 56.400 -0.407 0.000 0.854 117 E CB 0.971 30.288 29.700 -0.638 0.000 1.051 117 E HN 0.080 nan 8.360 nan 0.000 0.409 118 T N 4.169 118.484 114.554 -0.399 0.000 3.015 118 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 118 T C -0.488 174.217 174.700 0.008 0.000 1.057 118 T CA -0.066 61.955 62.100 -0.133 0.000 1.066 118 T CB -0.279 68.559 68.868 -0.051 0.000 0.959 118 T HN 0.596 nan 8.240 nan 0.000 0.488 119 F N 1.575 121.535 119.950 0.016 0.000 2.688 119 F HA -0.135 4.392 4.527 0.000 0.000 0.276 119 F C -2.182 173.621 175.800 0.005 0.000 1.034 119 F CA -1.049 56.956 58.000 0.008 0.000 0.991 119 F CB -1.830 37.171 39.000 0.001 0.000 1.119 119 F HN 0.140 nan 8.300 nan 0.000 0.837 120 P HA 0.178 nan 4.420 nan 0.000 0.272 120 P C -2.293 175.049 177.300 0.069 0.000 1.223 120 P CA -1.221 61.923 63.100 0.074 0.000 0.784 120 P CB 0.404 32.127 31.700 0.037 0.000 0.923 121 P HA 0.002 nan 4.420 nan 0.000 0.263 121 P C 1.084 178.397 177.300 0.022 0.000 1.175 121 P CA 1.551 64.665 63.100 0.024 0.000 0.761 121 P CB -0.266 31.441 31.700 0.012 0.000 0.794 122 G N 1.509 110.317 108.800 0.012 0.000 2.213 122 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 122 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 122 G C 0.181 175.096 174.900 0.025 0.000 0.992 122 G CA -0.034 45.073 45.100 0.012 0.000 0.632 122 G HN 0.573 nan 8.290 nan 0.000 0.511 123 M N 3.289 122.916 119.600 0.045 0.000 2.228 123 M HA 0.436 4.916 4.480 -0.000 0.000 0.351 123 M C -1.740 174.599 176.300 0.064 0.000 1.233 123 M CA -1.444 53.900 55.300 0.074 0.000 1.129 123 M CB 0.568 33.250 32.600 0.137 0.000 1.604 123 M HN 0.029 nan 8.290 nan 0.000 0.457 124 P HA 0.134 nan 4.420 nan 0.000 0.275 124 P C -1.384 176.043 177.300 0.212 0.000 1.276 124 P CA -0.207 62.973 63.100 0.134 0.000 0.782 124 P CB -0.140 31.689 31.700 0.216 0.000 0.851 125 c N 4.376 122.985 118.600 0.016 0.000 2.547 125 c HA 0.574 5.144 4.570 -0.000 0.000 0.313 125 c C -0.675 173.284 174.090 -0.218 0.000 1.191 125 c CA -0.364 55.983 56.329 0.032 0.000 1.474 125 c CB 0.882 43.341 42.510 -0.085 0.000 2.081 125 c HN 0.590 nan 8.230 nan 0.000 0.476 126 W N 1.625 122.911 121.300 -0.022 0.000 2.785 126 W HA 0.693 5.353 4.660 0.000 0.000 0.333 126 W C -0.380 175.934 176.519 -0.341 0.000 1.062 126 W CA -0.607 56.627 57.345 -0.186 0.000 1.233 126 W CB 1.381 30.685 29.460 -0.260 0.000 1.413 126 W HN 0.466 nan 8.180 nan 0.000 0.489 127 V N 3.447 123.292 119.914 -0.115 0.000 2.715 127 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 127 V C -0.474 175.461 176.094 -0.265 0.000 1.054 127 V CA -0.477 61.719 62.300 -0.174 0.000 0.928 127 V CB 1.970 33.767 31.823 -0.043 0.000 1.007 127 V HN 0.594 nan 8.190 nan 0.000 0.437 128 T N 2.149 116.498 114.554 -0.340 0.000 2.909 128 T HA 0.963 5.313 4.350 -0.000 0.000 0.299 128 T C -0.284 174.211 174.700 -0.342 0.000 1.073 128 T CA -0.134 61.693 62.100 -0.456 0.000 0.999 128 T CB 1.660 70.034 68.868 -0.823 0.000 1.098 128 T HN 1.659 nan 8.240 nan 0.000 0.477 129 G N -0.096 108.456 108.800 -0.413 0.000 2.322 129 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 129 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 129 G C -1.456 173.186 174.900 -0.431 0.000 1.369 129 G CA -0.849 44.029 45.100 -0.371 0.000 0.821 129 G HN 0.672 nan 8.290 nan 0.000 0.536 130 W N 1.298 122.523 121.300 -0.126 0.000 2.862 130 W HA 0.430 5.091 4.660 0.000 0.000 0.426 130 W C 0.892 177.363 176.519 -0.080 0.000 0.950 130 W CA -0.223 57.013 57.345 -0.182 0.000 2.150 130 W CB 0.922 30.098 29.460 -0.474 0.000 1.161 130 W HN 0.790 nan 8.180 nan 0.000 0.696 131 G N 0.738 109.646 108.800 0.180 0.000 2.563 131 G HA2 0.146 4.106 3.960 -0.000 0.000 0.283 131 G HA3 0.146 4.106 3.960 -0.000 0.000 0.283 131 G C -0.142 174.853 174.900 0.158 0.000 1.309 131 G CA -0.413 44.805 45.100 0.196 0.000 1.022 131 G HN -0.157 nan 8.290 nan 0.000 0.501 132 D N -0.898 119.591 120.400 0.148 0.000 2.443 132 D HA 0.063 4.703 4.640 -0.000 0.000 0.234 132 D C 1.566 177.922 176.300 0.093 0.000 1.172 132 D CA 0.223 54.297 54.000 0.124 0.000 0.878 132 D CB 1.429 42.294 40.800 0.108 0.000 1.204 132 D HN 0.267 nan 8.370 nan 0.000 0.453 133 V N -2.398 117.566 119.914 0.084 0.000 3.660 133 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 133 V C 0.331 176.453 176.094 0.046 0.000 1.317 133 V CA 0.365 62.701 62.300 0.061 0.000 1.097 133 V CB 0.250 32.111 31.823 0.064 0.000 0.863 133 V HN 0.378 nan 8.190 nan 0.000 0.438 134 D N -0.463 119.967 120.400 0.049 0.000 2.738 134 D HA 0.255 4.895 4.640 -0.000 0.000 0.308 134 D C -1.272 175.052 176.300 0.041 0.000 1.311 134 D CA -0.694 53.328 54.000 0.036 0.000 0.799 134 D CB 1.143 41.961 40.800 0.029 0.000 1.332 134 D HN 0.198 nan 8.370 nan 0.000 0.441 135 N N 1.188 119.907 118.700 0.032 0.000 2.414 135 N HA 0.194 4.934 4.740 -0.000 0.000 0.268 135 N C -0.419 175.115 175.510 0.040 0.000 1.286 135 N CA 0.564 53.634 53.050 0.034 0.000 0.896 135 N CB 0.260 38.761 38.487 0.023 0.000 1.093 135 N HN 0.486 nan 8.380 nan 0.000 0.480 136 D N 0.532 120.962 120.400 0.049 0.000 3.068 136 D HA -0.198 4.442 4.640 -0.000 0.000 0.218 136 D C -1.214 175.122 176.300 0.059 0.000 1.145 136 D CA 1.000 55.032 54.000 0.053 0.000 0.896 136 D CB -0.874 39.951 40.800 0.041 0.000 1.105 136 D HN 0.695 nan 8.370 nan 0.000 0.423 137 E N 0.624 120.864 120.200 0.066 0.000 2.182 137 E HA 0.329 4.679 4.350 -0.000 0.000 0.258 137 E C -0.078 176.583 176.600 0.100 0.000 0.879 137 E CA -1.051 55.394 56.400 0.075 0.000 0.754 137 E CB 1.026 30.763 29.700 0.062 0.000 1.162 137 E HN 0.029 nan 8.360 nan 0.000 0.419 138 R N 1.442 122.014 120.500 0.121 0.000 2.679 138 R HA 0.080 4.420 4.340 -0.000 0.000 0.268 138 R C 0.104 176.513 176.300 0.182 0.000 1.044 138 R CA -0.575 55.626 56.100 0.168 0.000 1.105 138 R CB 0.050 30.468 30.300 0.196 0.000 0.989 138 R HN 0.446 nan 8.270 nan 0.000 0.447 139 L N 4.650 126.013 121.223 0.233 0.000 2.513 139 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 139 L C -2.030 175.012 176.870 0.287 0.000 1.187 139 L CA -0.907 54.085 54.840 0.253 0.000 0.895 139 L CB 0.143 42.396 42.059 0.323 0.000 1.147 139 L HN 0.451 nan 8.230 nan 0.000 0.483 140 P HA 0.312 nan 4.420 nan 0.000 0.274 140 P C -2.637 174.426 177.300 -0.394 0.000 1.237 140 P CA -1.326 61.754 63.100 -0.034 0.000 0.793 140 P CB -0.056 31.622 31.700 -0.036 0.000 0.977 141 P HA 0.077 nan 4.420 nan 0.000 0.269 141 P C -1.643 175.354 177.300 -0.505 0.000 1.215 141 P CA -0.954 61.406 63.100 -1.233 0.000 0.780 141 P CB -0.700 30.569 31.700 -0.719 0.000 0.898 142 P HA 0.144 nan 4.420 nan 0.000 0.255 142 P C -0.753 176.552 177.300 0.009 0.000 1.427 142 P CA -0.199 62.722 63.100 -0.300 0.000 0.863 142 P CB -0.457 31.096 31.700 -0.244 0.000 1.444 143 F N -1.268 118.825 119.950 0.239 0.000 2.781 143 F HA -0.120 4.407 4.527 -0.000 0.000 0.350 143 F C -2.003 174.024 175.800 0.378 0.000 1.048 143 F CA -0.932 57.226 58.000 0.264 0.000 1.134 143 F CB -2.695 36.398 39.000 0.154 0.000 1.440 143 F HN 0.177 nan 8.300 nan 0.000 0.799 144 P HA 0.311 nan 4.420 nan 0.000 0.279 144 P C -0.054 177.320 177.300 0.123 0.000 1.239 144 P CA -0.488 62.725 63.100 0.189 0.000 0.789 144 P CB 1.869 33.619 31.700 0.083 0.000 0.933 145 L N 3.514 124.701 121.223 -0.060 0.000 2.513 145 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 145 L C 0.373 177.038 176.870 -0.341 0.000 1.187 145 L CA 0.910 55.373 54.840 -0.627 0.000 0.895 145 L CB -0.499 41.184 42.059 -0.626 0.000 1.147 145 L HN 0.300 nan 8.230 nan 0.000 0.483 146 K N 4.219 124.407 120.400 -0.353 0.000 2.166 146 K HA 0.542 4.862 4.320 -0.000 0.000 0.245 146 K C -1.015 175.465 176.600 -0.200 0.000 0.967 146 K CA -0.763 55.419 56.287 -0.175 0.000 0.863 146 K CB 1.603 34.050 32.500 -0.089 0.000 1.107 146 K HN 0.747 nan 8.250 nan 0.000 0.436 147 Q N -0.364 119.394 119.800 -0.070 0.000 2.379 147 Q HA 0.698 5.038 4.340 -0.000 0.000 0.278 147 Q C -1.600 174.495 176.000 0.158 0.000 1.068 147 Q CA -1.052 54.735 55.803 -0.026 0.000 0.816 147 Q CB 2.332 31.102 28.738 0.054 0.000 1.387 147 Q HN 0.292 nan 8.270 nan 0.000 0.413 148 V N 0.980 120.999 119.914 0.174 0.000 3.012 148 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 148 V C -1.576 174.412 176.094 -0.177 0.000 1.166 148 V CA -0.754 61.597 62.300 0.086 0.000 0.974 148 V CB 2.374 34.184 31.823 -0.022 0.000 1.040 148 V HN 0.835 nan 8.190 nan 0.000 0.428 149 K N 4.313 124.271 120.400 -0.735 0.000 2.248 149 K HA 0.681 5.001 4.320 -0.000 0.000 0.281 149 K C -0.818 175.444 176.600 -0.563 0.000 1.054 149 K CA -0.422 55.118 56.287 -1.245 0.000 0.903 149 K CB 1.299 32.772 32.500 -1.710 0.000 1.077 149 K HN 0.736 nan 8.250 nan 0.000 0.474 150 V N 2.224 121.881 119.914 -0.428 0.000 2.555 150 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 150 V C -2.546 173.421 176.094 -0.212 0.000 1.038 150 V CA -2.574 59.578 62.300 -0.247 0.000 0.887 150 V CB 1.288 33.010 31.823 -0.169 0.000 0.991 150 V HN 0.723 nan 8.190 nan 0.000 0.434 151 P HA 0.408 nan 4.420 nan 0.000 0.282 151 P C -0.183 177.066 177.300 -0.085 0.000 1.262 151 P CA -0.098 62.938 63.100 -0.105 0.000 0.773 151 P CB 1.022 32.674 31.700 -0.079 0.000 0.879 152 I N 4.042 124.568 120.570 -0.073 0.000 2.638 152 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 152 I C 0.889 176.989 176.117 -0.028 0.000 1.088 152 I CA -0.070 61.198 61.300 -0.054 0.000 1.397 152 I CB 0.574 38.558 38.000 -0.027 0.000 1.414 152 I HN 0.326 nan 8.210 nan 0.000 0.566 153 M N 5.360 124.947 119.600 -0.023 0.000 2.393 153 M HA 0.351 4.831 4.480 -0.000 0.000 0.299 153 M C -0.757 175.529 176.300 -0.023 0.000 1.103 153 M CA -0.590 54.693 55.300 -0.028 0.000 0.910 153 M CB 2.000 34.582 32.600 -0.030 0.000 1.659 153 M HN 0.493 nan 8.290 nan 0.000 0.445 154 E N 2.326 122.499 120.200 -0.045 0.000 2.442 154 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 154 E C 0.186 176.762 176.600 -0.039 0.000 1.004 154 E CA -0.033 56.354 56.400 -0.022 0.000 0.928 154 E CB 0.533 30.208 29.700 -0.042 0.000 0.937 154 E HN 0.683 nan 8.360 nan 0.000 0.446 155 N N 1.597 120.328 118.700 0.052 0.000 2.132 155 N HA -0.240 4.500 4.740 -0.000 0.000 0.191 155 N C 1.607 177.163 175.510 0.076 0.000 1.015 155 N CA 1.935 55.022 53.050 0.061 0.000 0.864 155 N CB -0.359 38.182 38.487 0.090 0.000 1.006 155 N HN 0.597 nan 8.380 nan 0.000 0.430 156 H N -1.150 117.945 119.070 0.042 0.000 2.403 156 H HA 0.156 4.712 4.556 -0.000 0.000 0.298 156 H C 1.724 177.083 175.328 0.052 0.000 1.059 156 H CA 0.640 56.715 56.048 0.044 0.000 1.363 156 H CB -0.221 29.560 29.762 0.031 0.000 1.410 156 H HN 0.011 nan 8.280 nan 0.000 0.528 157 I N 1.021 121.204 120.570 -0.645 0.000 2.163 157 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 157 I C 2.733 178.794 176.117 -0.094 0.000 1.085 157 I CA 1.015 62.105 61.300 -0.351 0.000 1.347 157 I CB -1.317 36.481 38.000 -0.335 0.000 1.044 157 I HN 0.561 nan 8.210 nan 0.000 0.408 158 c N 1.032 119.599 118.600 -0.055 0.000 2.429 158 c HA -0.224 4.346 4.570 -0.000 0.000 0.277 158 c C 2.698 176.876 174.090 0.146 0.000 1.262 158 c CA 1.569 57.929 56.329 0.051 0.000 1.733 158 c CB -1.069 41.453 42.510 0.020 0.000 2.010 158 c HN 0.568 nan 8.230 nan 0.000 0.483 159 D N 0.247 120.719 120.400 0.119 0.000 2.123 159 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 159 D C 2.194 178.712 176.300 0.362 0.000 0.992 159 D CA 1.885 56.011 54.000 0.210 0.000 0.833 159 D CB -0.157 40.756 40.800 0.187 0.000 0.954 159 D HN 0.547 nan 8.370 nan 0.000 0.455 160 A N 0.437 123.392 122.820 0.224 0.000 1.898 160 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 160 A C 2.107 179.813 177.584 0.204 0.000 1.181 160 A CA 1.171 53.325 52.037 0.194 0.000 0.620 160 A CB -0.375 18.671 19.000 0.078 0.000 0.819 160 A HN 0.076 nan 8.150 nan 0.000 0.442 161 K N -0.813 119.674 120.400 0.146 0.000 2.044 161 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 161 K C 1.706 178.344 176.600 0.063 0.000 1.049 161 K CA 1.775 58.107 56.287 0.074 0.000 0.927 161 K CB -0.748 31.778 32.500 0.043 0.000 0.713 161 K HN 0.630 nan 8.250 nan 0.000 0.443 162 Y N 0.700 121.021 120.300 0.034 0.000 2.483 162 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 162 Y C 2.045 177.884 175.900 -0.102 0.000 1.143 162 Y CA 1.320 59.396 58.100 -0.040 0.000 1.289 162 Y CB -0.293 38.127 38.460 -0.067 0.000 0.983 162 Y HN 0.301 nan 8.280 nan 0.000 0.556 163 H N -1.311 117.830 119.070 0.118 0.000 2.544 163 H HA 0.147 4.703 4.556 0.000 0.000 0.269 163 H C 0.299 175.631 175.328 0.007 0.000 0.970 163 H CA 0.020 56.109 56.048 0.068 0.000 1.219 163 H CB -0.109 29.695 29.762 0.070 0.000 1.421 163 H HN 0.049 nan 8.280 nan 0.000 0.555 164 L N 0.820 122.090 121.223 0.079 0.000 2.534 164 L HA 0.099 4.439 4.340 -0.000 0.000 0.271 164 L C 1.256 178.093 176.870 -0.055 0.000 1.178 164 L CA 0.559 55.399 54.840 0.001 0.000 0.907 164 L CB 0.261 42.306 42.059 -0.023 0.000 1.164 164 L HN 0.532 nan 8.230 nan 0.000 0.482 165 G N 2.398 111.156 108.800 -0.070 0.000 2.143 165 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.248 165 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.248 165 G C 0.085 174.892 174.900 -0.154 0.000 0.991 165 G CA 0.033 45.063 45.100 -0.116 0.000 0.689 165 G HN 0.992 nan 8.290 nan 0.000 0.522 166 A N -1.352 121.394 122.820 -0.124 0.000 2.380 166 A HA 0.827 5.147 4.320 -0.000 0.000 0.315 166 A C 0.378 177.896 177.584 -0.111 0.000 1.101 166 A CA -0.442 51.529 52.037 -0.111 0.000 0.771 166 A CB 0.847 19.825 19.000 -0.037 0.000 1.287 166 A HN 0.409 nan 8.150 nan 0.000 0.436 167 Y N 0.823 121.144 120.300 0.035 0.000 2.457 167 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 167 Y C 1.501 177.440 175.900 0.064 0.000 1.125 167 Y CA 1.217 59.343 58.100 0.042 0.000 1.254 167 Y CB -0.228 38.249 38.460 0.029 0.000 1.012 167 Y HN 0.560 nan 8.280 nan 0.000 0.555 168 T N 1.449 116.124 114.554 0.203 0.000 2.871 168 T HA 0.160 4.510 4.350 -0.000 0.000 0.296 168 T C 0.906 175.766 174.700 0.266 0.000 0.998 168 T CA 0.231 62.438 62.100 0.179 0.000 1.162 168 T CB 0.272 69.182 68.868 0.071 0.000 0.947 168 T HN 0.452 nan 8.240 nan 0.000 0.536 169 G N 2.538 111.462 108.800 0.207 0.000 2.414 169 G HA2 0.004 3.964 3.960 -0.000 0.000 0.236 169 G HA3 0.004 3.964 3.960 -0.000 0.000 0.236 169 G C 0.835 175.847 174.900 0.185 0.000 1.293 169 G CA -0.633 44.569 45.100 0.169 0.000 0.869 169 G HN 0.723 nan 8.290 nan 0.000 0.556 170 D N 0.820 121.245 120.400 0.042 0.000 2.182 170 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 170 D C 1.983 178.185 176.300 -0.163 0.000 0.986 170 D CA 1.494 55.374 54.000 -0.200 0.000 0.847 170 D CB 0.109 40.828 40.800 -0.135 0.000 0.942 170 D HN 0.690 nan 8.370 nan 0.000 0.467 171 D N 0.379 120.766 120.400 -0.022 0.000 2.363 171 D HA -0.067 4.573 4.640 -0.000 0.000 0.226 171 D C 0.451 176.784 176.300 0.055 0.000 1.020 171 D CA 0.073 54.077 54.000 0.006 0.000 0.892 171 D CB 0.158 40.968 40.800 0.016 0.000 0.900 171 D HN -0.025 nan 8.370 nan 0.000 0.531 172 V N 1.414 121.402 119.914 0.123 0.000 2.348 172 V HA 0.196 4.316 4.120 -0.000 0.000 0.270 172 V C 0.340 176.585 176.094 0.252 0.000 1.037 172 V CA -0.939 61.462 62.300 0.168 0.000 0.872 172 V CB 1.006 32.930 31.823 0.170 0.000 1.002 172 V HN -0.062 nan 8.190 nan 0.000 0.464 173 R N 4.021 124.618 120.500 0.162 0.000 2.351 173 R HA 0.348 4.688 4.340 -0.000 0.000 0.318 173 R C 0.565 176.949 176.300 0.140 0.000 1.055 173 R CA 0.300 56.499 56.100 0.166 0.000 0.968 173 R CB 0.126 30.487 30.300 0.102 0.000 0.974 173 R HN 0.708 nan 8.270 nan 0.000 0.439 174 I N 3.004 123.667 120.570 0.155 0.000 2.429 174 I HA -0.004 4.166 4.170 -0.000 0.000 0.247 174 I C 0.102 176.263 176.117 0.073 0.000 1.099 174 I CA 0.365 61.711 61.300 0.076 0.000 1.422 174 I CB 0.253 38.253 38.000 -0.001 0.000 1.112 174 I HN 0.226 nan 8.210 nan 0.000 0.430 175 V N 3.394 123.324 119.914 0.027 0.000 2.385 175 V HA 0.239 4.359 4.120 -0.000 0.000 0.269 175 V C 0.244 176.363 176.094 0.042 0.000 1.043 175 V CA -0.378 61.917 62.300 -0.008 0.000 0.906 175 V CB 0.610 32.384 31.823 -0.081 0.000 0.995 175 V HN 0.220 nan 8.190 nan 0.000 0.467 176 R N 2.485 123.013 120.500 0.047 0.000 2.607 176 R HA 0.338 4.678 4.340 -0.000 0.000 0.261 176 R C 0.399 176.694 176.300 -0.008 0.000 1.051 176 R CA -0.912 55.202 56.100 0.024 0.000 1.110 176 R CB 0.828 31.135 30.300 0.011 0.000 1.158 176 R HN 0.547 nan 8.270 nan 0.000 0.543 177 D N 1.013 121.403 120.400 -0.017 0.000 2.218 177 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 177 D C 0.964 177.184 176.300 -0.132 0.000 0.976 177 D CA 1.369 55.369 54.000 0.001 0.000 0.853 177 D CB -0.055 40.801 40.800 0.094 0.000 0.939 177 D HN 0.552 nan 8.370 nan 0.000 0.481 178 D N -0.739 119.395 120.400 -0.443 0.000 2.328 178 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 178 D C 0.604 176.781 176.300 -0.205 0.000 1.066 178 D CA 0.056 53.590 54.000 -0.776 0.000 0.861 178 D CB -0.098 39.934 40.800 -1.281 0.000 0.912 178 D HN 0.192 nan 8.370 nan 0.000 0.521 179 M N 0.147 119.705 119.600 -0.069 0.000 2.811 179 M HA 0.555 5.035 4.480 -0.000 0.000 0.303 179 M C -0.657 175.668 176.300 0.042 0.000 1.227 179 M CA -1.092 54.222 55.300 0.023 0.000 0.874 179 M CB 2.933 35.558 32.600 0.042 0.000 1.681 179 M HN -0.081 nan 8.290 nan 0.000 0.500 180 L N -0.074 121.186 121.223 0.061 0.000 2.513 180 L HA 0.613 4.953 4.340 -0.000 0.000 0.261 180 L C -1.988 174.933 176.870 0.085 0.000 0.945 180 L CA -0.550 54.329 54.840 0.064 0.000 0.848 180 L CB 1.773 43.863 42.059 0.051 0.000 1.334 180 L HN 0.829 nan 8.230 nan 0.000 0.407 181 c N 3.769 122.393 118.600 0.041 0.000 2.435 181 c HA 1.030 5.600 4.570 -0.000 0.000 0.333 181 c C 0.310 174.419 174.090 0.032 0.000 1.202 181 c CA -0.153 56.207 56.329 0.051 0.000 1.830 181 c CB 0.788 43.298 42.510 0.002 0.000 2.326 181 c HN 0.968 nan 8.230 nan 0.000 0.507 182 A N 1.664 124.533 122.820 0.083 0.000 2.605 182 A HA 0.923 5.243 4.320 -0.000 0.000 0.294 182 A C -0.422 177.195 177.584 0.055 0.000 1.062 182 A CA 0.373 52.414 52.037 0.008 0.000 0.682 182 A CB 0.817 19.720 19.000 -0.161 0.000 1.278 182 A HN 2.653 nan 8.150 nan 0.000 0.410 183 G N 0.662 109.453 108.800 -0.014 0.000 2.612 183 G HA2 0.449 4.409 3.960 -0.000 0.000 0.686 183 G HA3 0.449 4.409 3.960 -0.000 0.000 0.686 183 G C -0.881 174.003 174.900 -0.027 0.000 1.274 183 G CA 0.341 45.431 45.100 -0.017 0.000 0.849 183 G HN 2.536 nan 8.290 nan 0.000 0.595 184 N N -3.109 115.570 118.700 -0.036 0.000 3.506 184 N HA 0.669 5.409 4.740 -0.000 0.000 0.331 184 N C 1.031 176.518 175.510 -0.038 0.000 1.631 184 N CA 0.500 53.527 53.050 -0.039 0.000 0.786 184 N CB 0.089 38.550 38.487 -0.043 0.000 2.023 184 N HN 1.140 nan 8.380 nan 0.000 0.621 185 T N -3.939 110.592 114.554 -0.038 0.000 3.215 185 T HA 0.203 4.553 4.350 -0.000 0.000 0.254 185 T C 1.040 175.723 174.700 -0.027 0.000 1.149 185 T CA 0.696 62.775 62.100 -0.035 0.000 1.042 185 T CB -0.103 68.743 68.868 -0.036 0.000 0.966 185 T HN 0.485 nan 8.240 nan 0.000 0.534 186 R N 0.398 120.881 120.500 -0.029 0.000 2.576 186 R HA 0.381 4.721 4.340 -0.000 0.000 0.237 186 R C -0.199 176.085 176.300 -0.027 0.000 0.917 186 R CA 0.036 56.121 56.100 -0.024 0.000 1.002 186 R CB 0.836 31.121 30.300 -0.025 0.000 1.428 186 R HN 0.274 nan 8.270 nan 0.000 0.603 187 R N 0.080 120.557 120.500 -0.037 0.000 2.532 187 R HA 0.507 4.847 4.340 -0.000 0.000 0.297 187 R C -1.556 174.724 176.300 -0.033 0.000 0.984 187 R CA -0.812 55.261 56.100 -0.045 0.000 0.884 187 R CB 1.902 32.152 30.300 -0.082 0.000 1.182 187 R HN -0.058 nan 8.270 nan 0.000 0.442 188 D N 0.398 120.788 120.400 -0.017 0.000 2.755 188 D HA 0.151 4.791 4.640 -0.000 0.000 0.277 188 D C -1.138 175.171 176.300 0.014 0.000 1.261 188 D CA -0.290 53.713 54.000 0.005 0.000 0.759 188 D CB 1.772 42.568 40.800 -0.005 0.000 1.279 188 D HN 0.418 nan 8.370 nan 0.000 0.420 189 S N -0.418 115.298 115.700 0.027 0.000 2.722 189 S HA 0.847 5.317 4.470 -0.000 0.000 0.292 189 S C -0.196 174.406 174.600 0.002 0.000 1.135 189 S CA -0.512 57.698 58.200 0.017 0.000 1.003 189 S CB 1.695 64.910 63.200 0.024 0.000 1.067 189 S HN 0.675 nan 8.310 nan 0.000 0.546 190 c N -0.010 118.605 118.600 0.025 0.000 3.335 190 c HA 0.535 5.105 4.570 -0.000 0.000 0.356 190 c C -0.655 173.480 174.090 0.075 0.000 1.570 190 c CA -0.549 55.804 56.329 0.040 0.000 1.271 190 c CB 1.409 43.948 42.510 0.048 0.000 1.873 190 c HN 1.111 nan 8.230 nan 0.000 0.439 191 Q N 0.610 120.463 119.800 0.088 0.000 2.304 191 Q HA 0.350 4.690 4.340 -0.000 0.000 0.315 191 Q C 1.110 177.205 176.000 0.159 0.000 1.075 191 Q CA 1.969 57.844 55.803 0.120 0.000 0.988 191 Q CB 0.064 28.868 28.738 0.110 0.000 1.146 191 Q HN 1.588 nan 8.270 nan 0.000 0.383 192 G N 3.817 112.731 108.800 0.190 0.000 2.284 192 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.230 192 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.230 192 G C 0.453 175.534 174.900 0.302 0.000 1.021 192 G CA 0.239 45.502 45.100 0.272 0.000 0.619 192 G HN 0.754 nan 8.290 nan 0.000 0.510 193 D N 1.435 121.946 120.400 0.186 0.000 2.317 193 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 193 D C 1.492 177.851 176.300 0.097 0.000 0.966 193 D CA 0.914 54.991 54.000 0.129 0.000 0.876 193 D CB -0.090 40.748 40.800 0.064 0.000 0.927 193 D HN 0.422 nan 8.370 nan 0.000 0.519 194 S N -0.444 115.319 115.700 0.105 0.000 2.571 194 S HA 0.205 4.675 4.470 -0.000 0.000 0.298 194 S C 1.623 176.218 174.600 -0.009 0.000 1.280 194 S CA 0.816 59.068 58.200 0.086 0.000 1.052 194 S CB 0.649 63.966 63.200 0.195 0.000 0.799 194 S HN 0.480 nan 8.310 nan 0.000 0.501 195 G N 1.872 110.648 108.800 -0.039 0.000 2.189 195 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.267 195 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.267 195 G C 0.424 175.326 174.900 0.004 0.000 0.975 195 G CA 0.190 45.252 45.100 -0.063 0.000 0.644 195 G HN 1.141 nan 8.290 nan 0.000 0.537 196 G N 0.141 108.963 108.800 0.037 0.000 2.562 196 G HA2 0.651 4.611 3.960 -0.000 0.000 0.275 196 G HA3 0.651 4.611 3.960 -0.000 0.000 0.275 196 G C -2.140 172.798 174.900 0.064 0.000 1.196 196 G CA -0.609 44.523 45.100 0.053 0.000 0.908 196 G HN 0.260 nan 8.290 nan 0.000 0.524 197 P HA 0.233 nan 4.420 nan 0.000 0.285 197 P C -0.931 176.351 177.300 -0.030 0.000 1.259 197 P CA -0.455 62.659 63.100 0.023 0.000 0.794 197 P CB 1.840 33.588 31.700 0.080 0.000 0.940 198 L N 5.865 127.040 121.223 -0.079 0.000 2.276 198 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 198 L C -0.589 176.166 176.870 -0.193 0.000 1.024 198 L CA -0.708 54.002 54.840 -0.216 0.000 0.826 198 L CB 1.069 42.821 42.059 -0.512 0.000 1.211 198 L HN 0.211 nan 8.230 nan 0.000 0.422 199 V N 2.187 122.048 119.914 -0.088 0.000 2.555 199 V HA 0.742 4.862 4.120 -0.000 0.000 0.302 199 V C -0.390 175.892 176.094 0.314 0.000 1.038 199 V CA -0.624 61.717 62.300 0.069 0.000 0.887 199 V CB 1.170 33.078 31.823 0.142 0.000 0.991 199 V HN 0.837 nan 8.190 nan 0.000 0.434 200 c N 3.665 122.473 118.600 0.347 0.000 2.456 200 c HA 0.615 5.185 4.570 -0.000 0.000 0.325 200 c C 0.114 174.451 174.090 0.410 0.000 1.217 200 c CA -0.768 55.816 56.329 0.424 0.000 1.687 200 c CB 1.353 44.025 42.510 0.270 0.000 2.270 200 c HN 1.052 nan 8.230 nan 0.000 0.499 201 K N 1.959 122.442 120.400 0.137 0.000 2.250 201 K HA 0.507 4.827 4.320 -0.000 0.000 0.285 201 K C -1.087 175.440 176.600 -0.122 0.000 1.097 201 K CA -0.033 56.037 56.287 -0.362 0.000 0.913 201 K CB 0.284 32.258 32.500 -0.876 0.000 1.179 201 K HN 0.584 nan 8.250 nan 0.000 0.462 202 V N 5.464 125.340 119.914 -0.062 0.000 2.357 202 V HA 0.142 4.262 4.120 -0.000 0.000 0.284 202 V C -0.101 175.956 176.094 -0.062 0.000 1.018 202 V CA -0.868 61.418 62.300 -0.024 0.000 0.841 202 V CB 0.833 32.671 31.823 0.025 0.000 0.991 202 V HN 1.027 nan 8.190 nan 0.000 0.437 203 N N 4.248 122.910 118.700 -0.064 0.000 2.705 203 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 203 N C 1.150 176.612 175.510 -0.080 0.000 1.008 203 N CA 0.383 53.397 53.050 -0.060 0.000 0.742 203 N CB -0.750 37.713 38.487 -0.041 0.000 0.906 203 N HN 1.342 nan 8.380 nan 0.000 0.541 204 G N -1.600 107.121 108.800 -0.132 0.000 2.184 204 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 204 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 204 G C 0.148 174.929 174.900 -0.198 0.000 0.975 204 G CA 0.856 45.858 45.100 -0.164 0.000 0.642 204 G HN 0.469 nan 8.290 nan 0.000 0.536 205 T N 0.247 114.700 114.554 -0.168 0.000 2.797 205 T HA 0.476 4.826 4.350 -0.000 0.000 0.279 205 T C -0.241 174.405 174.700 -0.091 0.000 0.991 205 T CA -0.422 61.624 62.100 -0.090 0.000 0.979 205 T CB 0.993 69.865 68.868 0.006 0.000 0.943 205 T HN 0.307 nan 8.240 nan 0.000 0.444 206 W N 3.826 125.200 121.300 0.122 0.000 2.356 206 W HA 0.490 5.150 4.660 0.000 0.000 0.311 206 W C -0.234 176.278 176.519 -0.011 0.000 1.328 206 W CA -0.780 56.632 57.345 0.110 0.000 1.251 206 W CB 0.257 29.840 29.460 0.204 0.000 1.280 206 W HN 0.305 nan 8.180 nan 0.000 0.524 207 L N 3.024 124.410 121.223 0.273 0.000 2.365 207 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 207 L C 0.093 177.005 176.870 0.071 0.000 1.000 207 L CA -1.266 53.670 54.840 0.160 0.000 0.819 207 L CB 1.683 43.906 42.059 0.273 0.000 1.284 207 L HN 0.340 nan 8.230 nan 0.000 0.418 208 Q N 1.533 121.301 119.800 -0.053 0.000 2.324 208 Q HA 0.222 4.562 4.340 -0.000 0.000 0.257 208 Q C 0.659 176.581 176.000 -0.130 0.000 1.080 208 Q CA -0.028 55.702 55.803 -0.122 0.000 0.907 208 Q CB 1.404 30.055 28.738 -0.145 0.000 1.274 208 Q HN 0.861 nan 8.270 nan 0.000 0.434 209 A N 3.451 126.036 122.820 -0.392 0.000 2.016 209 A HA 0.254 4.574 4.320 -0.000 0.000 0.217 209 A C 0.780 178.142 177.584 -0.371 0.000 1.162 209 A CA 1.085 52.627 52.037 -0.825 0.000 0.662 209 A CB 0.270 18.226 19.000 -1.740 0.000 0.812 209 A HN 0.728 nan 8.150 nan 0.000 0.450 210 G N -2.256 106.403 108.800 -0.236 0.000 2.677 210 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 210 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 210 G C -1.635 173.302 174.900 0.061 0.000 1.435 210 G CA -0.319 44.746 45.100 -0.058 0.000 0.826 210 G HN 0.261 nan 8.290 nan 0.000 0.491 211 V N 0.595 120.603 119.914 0.157 0.000 2.459 211 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 211 V C 0.390 176.604 176.094 0.200 0.000 1.029 211 V CA -0.742 61.647 62.300 0.147 0.000 0.874 211 V CB 1.729 33.594 31.823 0.069 0.000 0.985 211 V HN 0.618 nan 8.190 nan 0.000 0.438 212 V N 4.125 124.126 119.914 0.145 0.000 2.493 212 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 212 V C 1.066 177.129 176.094 -0.051 0.000 1.016 212 V CA 1.210 63.456 62.300 -0.092 0.000 1.097 212 V CB 0.857 32.668 31.823 -0.020 0.000 0.947 212 V HN 1.088 nan 8.190 nan 0.000 0.479 213 S N 5.030 120.644 115.700 -0.142 0.000 3.148 213 S HA 0.338 4.808 4.470 -0.000 0.000 0.246 213 S C 0.007 174.735 174.600 0.213 0.000 1.041 213 S CA 0.182 58.470 58.200 0.147 0.000 0.813 213 S CB 0.493 63.819 63.200 0.210 0.000 0.813 213 S HN 0.897 nan 8.310 nan 0.000 0.546 214 W N -0.304 120.889 121.300 -0.179 0.000 2.760 214 W HA 0.551 5.211 4.660 -0.000 0.000 0.430 214 W C -0.596 175.850 176.519 -0.122 0.000 1.072 214 W CA -0.308 56.941 57.345 -0.159 0.000 1.181 214 W CB 0.176 29.537 29.460 -0.165 0.000 1.466 214 W HN 0.717 nan 8.180 nan 0.000 0.597 215 G N 0.254 109.085 108.800 0.052 0.000 2.339 215 G HA2 0.257 4.217 3.960 -0.000 0.000 0.302 215 G HA3 0.257 4.217 3.960 -0.000 0.000 0.302 215 G C -2.108 172.908 174.900 0.192 0.000 1.425 215 G CA -1.082 43.919 45.100 -0.164 0.000 0.899 215 G HN 0.495 nan 8.290 nan 0.000 0.619 216 E N 0.883 121.199 120.200 0.194 0.000 1.941 216 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 216 E C 1.094 177.717 176.600 0.039 0.000 1.113 216 E CA 0.802 57.287 56.400 0.141 0.000 0.878 216 E CB 0.673 30.431 29.700 0.097 0.000 1.070 216 E HN 1.531 nan 8.360 nan 0.000 0.399 217 G N 2.446 111.277 108.800 0.051 0.000 2.598 217 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 217 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 217 G C -0.332 174.570 174.900 0.005 0.000 1.289 217 G CA -0.226 44.888 45.100 0.024 0.000 0.926 217 G HN 0.626 nan 8.290 nan 0.000 0.567 218 c N -0.231 118.367 118.600 -0.002 0.000 2.396 218 c HA 0.815 5.385 4.570 -0.000 0.000 0.321 218 c C 1.173 175.253 174.090 -0.017 0.000 1.233 218 c CA 0.578 56.902 56.329 -0.009 0.000 1.440 218 c CB 0.321 42.835 42.510 0.007 0.000 2.110 218 c HN 2.624 nan 8.230 nan 0.000 0.473 219 A N 2.487 125.291 122.820 -0.027 0.000 2.799 219 A HA -0.183 4.137 4.320 -0.000 0.000 0.287 219 A C 0.392 177.952 177.584 -0.040 0.000 1.484 219 A CA 0.925 52.943 52.037 -0.031 0.000 0.813 219 A CB -1.390 17.598 19.000 -0.021 0.000 1.009 219 A HN 0.863 nan 8.150 nan 0.000 0.545 220 Q N -0.857 118.910 119.800 -0.055 0.000 2.340 220 Q HA 0.372 4.712 4.340 -0.000 0.000 0.249 220 Q C -2.392 173.554 176.000 -0.090 0.000 0.957 220 Q CA -1.945 53.817 55.803 -0.068 0.000 0.882 220 Q CB -0.060 28.631 28.738 -0.077 0.000 1.235 220 Q HN 0.378 nan 8.270 nan 0.000 0.439 221 P HA -0.091 nan 4.420 nan 0.000 0.260 221 P C -0.255 176.968 177.300 -0.129 0.000 1.172 221 P CA 0.495 63.543 63.100 -0.087 0.000 0.760 221 P CB 0.254 31.912 31.700 -0.070 0.000 0.773 222 N N 1.384 120.006 118.700 -0.129 0.000 2.741 222 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 222 N C -0.485 174.825 175.510 -0.333 0.000 1.112 222 N CA 0.880 53.827 53.050 -0.172 0.000 0.750 222 N CB -0.878 37.517 38.487 -0.153 0.000 1.119 222 N HN 0.479 nan 8.380 nan 0.000 0.561 223 R N -0.357 119.956 120.500 -0.312 0.000 2.651 223 R HA 0.353 4.693 4.340 -0.000 0.000 0.282 223 R C -2.490 173.727 176.300 -0.138 0.000 1.565 223 R CA -1.444 54.376 56.100 -0.467 0.000 1.661 223 R CB 0.791 30.842 30.300 -0.415 0.000 1.189 223 R HN 0.089 nan 8.270 nan 0.000 0.621 224 P HA 0.030 nan 4.420 nan 0.000 0.269 224 P C 0.641 177.955 177.300 0.023 0.000 1.215 224 P CA 0.008 63.130 63.100 0.037 0.000 0.780 224 P CB 0.705 32.445 31.700 0.067 0.000 0.898 225 G N 1.589 110.379 108.800 -0.017 0.000 2.491 225 G HA2 0.329 4.289 3.960 -0.000 0.000 0.238 225 G HA3 0.329 4.289 3.960 -0.000 0.000 0.238 225 G C -0.490 174.275 174.900 -0.226 0.000 1.277 225 G CA -0.324 44.688 45.100 -0.145 0.000 0.851 225 G HN 0.405 nan 8.290 nan 0.000 0.573 226 I N 0.843 121.067 120.570 -0.578 0.000 2.433 226 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 226 I C -1.010 174.752 176.117 -0.592 0.000 1.001 226 I CA -0.667 60.291 61.300 -0.570 0.000 1.119 226 I CB 1.840 39.212 38.000 -1.047 0.000 1.289 226 I HN 0.358 nan 8.210 nan 0.000 0.438 227 Y N 2.628 122.839 120.300 -0.149 0.000 2.485 227 Y HA 0.375 4.925 4.550 -0.000 0.000 0.345 227 Y C 0.527 176.422 175.900 -0.009 0.000 0.998 227 Y CA -0.978 57.085 58.100 -0.062 0.000 1.059 227 Y CB 1.821 40.235 38.460 -0.078 0.000 1.234 227 Y HN 0.374 nan 8.280 nan 0.000 0.461 228 T N 3.098 117.749 114.554 0.162 0.000 2.853 228 T HA 0.101 4.451 4.350 -0.000 0.000 0.298 228 T C 0.234 175.033 174.700 0.164 0.000 0.978 228 T CA -0.369 61.818 62.100 0.146 0.000 1.152 228 T CB -0.065 68.861 68.868 0.097 0.000 0.914 228 T HN 0.401 nan 8.240 nan 0.000 0.539 229 R N 3.811 124.404 120.500 0.154 0.000 2.291 229 R HA 0.168 4.508 4.340 -0.000 0.000 0.333 229 R C 1.051 177.492 176.300 0.235 0.000 1.082 229 R CA -0.276 55.918 56.100 0.156 0.000 0.948 229 R CB -0.018 30.364 30.300 0.138 0.000 1.009 229 R HN 0.523 nan 8.270 nan 0.000 0.460 230 V N 3.476 123.509 119.914 0.198 0.000 2.332 230 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 230 V C 2.416 178.657 176.094 0.246 0.000 1.055 230 V CA 2.457 64.894 62.300 0.228 0.000 1.038 230 V CB -0.681 31.230 31.823 0.147 0.000 0.651 230 V HN 0.996 nan 8.190 nan 0.000 0.450 231 T N -1.689 113.006 114.554 0.235 0.000 2.699 231 T HA -0.384 3.966 4.350 -0.000 0.000 0.268 231 T C 1.846 176.621 174.700 0.125 0.000 1.036 231 T CA 2.204 64.413 62.100 0.182 0.000 1.147 231 T CB -0.840 68.135 68.868 0.178 0.000 0.862 231 T HN 0.479 nan 8.240 nan 0.000 0.446 232 Y N 1.548 121.830 120.300 -0.030 0.000 2.298 232 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 232 Y C 1.255 176.924 175.900 -0.385 0.000 1.164 232 Y CA 0.999 58.953 58.100 -0.244 0.000 1.229 232 Y CB -0.343 37.886 38.460 -0.384 0.000 0.977 232 Y HN 0.343 nan 8.280 nan 0.000 0.538 233 Y N -1.374 119.089 120.300 0.272 0.000 2.584 233 Y HA 0.175 4.725 4.550 0.000 0.000 0.254 233 Y C 1.540 177.562 175.900 0.204 0.000 1.177 233 Y CA -0.501 57.753 58.100 0.256 0.000 1.216 233 Y CB -0.253 38.346 38.460 0.231 0.000 1.172 233 Y HN 0.007 nan 8.280 nan 0.000 0.529 234 L N -0.273 121.049 121.223 0.166 0.000 2.013 234 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 234 L C 1.762 178.586 176.870 -0.076 0.000 1.073 234 L CA 1.620 56.436 54.840 -0.040 0.000 0.753 234 L CB -0.229 41.832 42.059 0.004 0.000 0.890 234 L HN 0.198 nan 8.230 nan 0.000 0.432 235 D N -1.116 119.349 120.400 0.108 0.000 2.117 235 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 235 D C 1.725 178.162 176.300 0.229 0.000 0.987 235 D CA 1.199 55.296 54.000 0.161 0.000 0.829 235 D CB -0.305 40.579 40.800 0.139 0.000 0.961 235 D HN 0.460 nan 8.370 nan 0.000 0.460 236 W N 1.380 122.771 121.300 0.152 0.000 2.402 236 W HA -0.034 4.626 4.660 -0.000 0.000 0.286 236 W C 1.987 178.657 176.519 0.252 0.000 1.221 236 W CA 0.891 58.372 57.345 0.227 0.000 1.257 236 W CB -0.241 29.444 29.460 0.376 0.000 1.120 236 W HN -0.129 nan 8.180 nan 0.000 0.551 237 I N -0.351 120.336 120.570 0.195 0.000 2.286 237 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 237 I C 2.225 178.240 176.117 -0.170 0.000 1.104 237 I CA 1.112 62.362 61.300 -0.083 0.000 1.397 237 I CB -0.721 37.230 38.000 -0.081 0.000 1.072 237 I HN -0.022 nan 8.210 nan 0.000 0.417 238 H N -0.685 118.370 119.070 -0.025 0.000 2.524 238 H HA -0.119 4.437 4.556 -0.000 0.000 0.282 238 H C 1.992 177.213 175.328 -0.178 0.000 1.016 238 H CA 0.927 56.914 56.048 -0.103 0.000 1.270 238 H CB -0.596 29.141 29.762 -0.041 0.000 1.394 238 H HN 0.418 nan 8.280 nan 0.000 0.568 239 H N -0.369 118.595 119.070 -0.178 0.000 2.489 239 H HA -0.136 4.420 4.556 -0.000 0.000 0.293 239 H C 0.703 175.652 175.328 -0.630 0.000 1.066 239 H CA 1.257 57.068 56.048 -0.395 0.000 1.305 239 H CB 0.304 29.760 29.762 -0.509 0.000 1.386 239 H HN 0.335 nan 8.280 nan 0.000 0.551 240 Y N -0.644 119.374 120.300 -0.471 0.000 2.664 240 Y HA 0.088 4.638 4.550 -0.000 0.000 0.278 240 Y C 0.883 176.188 175.900 -0.992 0.000 1.130 240 Y CA 0.411 58.097 58.100 -0.691 0.000 1.260 240 Y CB 0.672 38.644 38.460 -0.814 0.000 1.369 240 Y HN 0.001 nan 8.280 nan 0.000 0.499 241 V N 0.428 119.875 119.914 -0.778 0.000 2.427 241 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 241 V C -2.811 172.994 176.094 -0.481 0.000 1.034 241 V CA -2.734 58.986 62.300 -0.968 0.000 0.893 241 V CB 1.293 32.599 31.823 -0.861 0.000 0.982 241 V HN -0.105 nan 8.190 nan 0.000 0.452 242 P HA 0.539 nan 4.420 nan 0.000 0.264 242 P C -0.137 177.108 177.300 -0.092 0.000 1.193 242 P CA 0.825 63.798 63.100 -0.212 0.000 0.763 242 P CB 0.358 31.988 31.700 -0.116 0.000 0.810 243 K N 0.000 120.344 120.400 -0.094 0.000 2.780 243 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 243 K CA 0.000 nan 56.287 nan 0.000 0.838 243 K CB 0.000 nan 32.500 nan 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543