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 2zec_1_A DATA FIRST_RESID 16 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 V N 4.923 124.840 119.914 0.005 0.000 2.407 17 V HA 0.820 4.940 4.120 -0.000 0.000 0.278 17 V C 0.955 177.048 176.094 -0.000 0.000 1.037 17 V CA 0.721 63.024 62.300 0.006 0.000 0.900 17 V CB 0.765 32.589 31.823 0.002 0.000 0.983 17 V HN 1.178 nan 8.190 nan 0.000 0.459 18 G N 3.881 112.684 108.800 0.005 0.000 2.598 18 G HA2 0.314 4.274 3.960 -0.000 0.000 0.244 18 G HA3 0.314 4.274 3.960 -0.000 0.000 0.244 18 G C 0.574 175.482 174.900 0.015 0.000 1.302 18 G CA -0.308 44.795 45.100 0.006 0.000 0.903 18 G HN 2.380 nan 8.290 nan 0.000 0.575 19 G N -1.526 107.289 108.800 0.024 0.000 2.645 19 G HA2 0.410 4.370 3.960 -0.000 0.000 0.246 19 G HA3 0.410 4.370 3.960 -0.000 0.000 0.246 19 G C -0.059 174.879 174.900 0.065 0.000 1.322 19 G CA 1.474 46.610 45.100 0.060 0.000 0.898 19 G HN 2.572 nan 8.290 nan 0.000 0.573 20 Q N -1.521 118.328 119.800 0.082 0.000 2.590 20 Q HA 0.672 5.012 4.340 -0.000 0.000 0.295 20 Q C -0.333 175.693 176.000 0.044 0.000 0.973 20 Q CA -0.536 55.306 55.803 0.064 0.000 0.768 20 Q CB 1.544 30.332 28.738 0.083 0.000 1.479 20 Q HN 0.928 nan 8.270 nan 0.000 0.419 21 E N 0.492 120.709 120.200 0.028 0.000 2.452 21 E HA 0.279 4.629 4.350 -0.000 0.000 0.261 21 E C -0.812 175.794 176.600 0.010 0.000 0.987 21 E CA 0.149 56.552 56.400 0.004 0.000 0.926 21 E CB 0.620 30.329 29.700 0.015 0.000 0.934 21 E HN 0.577 nan 8.360 nan 0.000 0.452 22 A N 5.431 128.247 122.820 -0.007 0.000 2.340 22 A HA 0.398 4.718 4.320 -0.000 0.000 0.268 22 A C -2.262 175.285 177.584 -0.063 0.000 1.100 22 A CA -1.434 50.617 52.037 0.023 0.000 0.803 22 A CB 0.239 19.327 19.000 0.146 0.000 1.043 22 A HN 0.572 nan 8.150 nan 0.000 0.488 23 P HA 0.096 nan 4.420 nan 0.000 0.268 23 P C 0.709 177.893 177.300 -0.194 0.000 1.208 23 P CA -0.185 62.821 63.100 -0.157 0.000 0.777 23 P CB 0.452 32.020 31.700 -0.220 0.000 0.875 24 R N 1.535 121.953 120.500 -0.137 0.000 2.189 24 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 24 R C 1.567 177.718 176.300 -0.248 0.000 1.092 24 R CA 1.752 57.782 56.100 -0.117 0.000 0.989 24 R CB -0.294 30.000 30.300 -0.010 0.000 0.876 24 R HN 0.588 nan 8.270 nan 0.000 0.457 25 S N -0.622 114.905 115.700 -0.289 0.000 2.558 25 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 25 S C 0.273 174.551 174.600 -0.536 0.000 0.975 25 S CA -0.128 57.859 58.200 -0.355 0.000 0.912 25 S CB 0.206 63.247 63.200 -0.265 0.000 0.776 25 S HN 0.131 nan 8.310 nan 0.000 0.526 26 K N 0.408 120.393 120.400 -0.691 0.000 2.118 26 K HA 0.342 4.662 4.320 -0.000 0.000 0.254 26 K C -0.937 174.959 176.600 -1.174 0.000 0.961 26 K CA -0.791 54.787 56.287 -1.182 0.000 0.876 26 K CB 0.563 32.052 32.500 -1.684 0.000 1.077 26 K HN 0.438 nan 8.250 nan 0.000 0.440 27 W N 0.361 121.063 121.300 -0.996 0.000 5.324 27 W HA -0.116 4.544 4.660 -0.000 0.000 0.404 27 W C -1.664 174.117 176.519 -1.230 0.000 1.566 27 W CA -0.682 55.812 57.345 -1.418 0.000 0.927 27 W CB -1.746 27.201 29.460 -0.854 0.000 2.757 27 W HN 0.554 nan 8.180 nan 0.000 1.382 28 P HA -0.178 nan 4.420 nan 0.000 0.228 28 P C 1.187 178.391 177.300 -0.160 0.000 1.151 28 P CA 2.215 65.050 63.100 -0.442 0.000 0.770 28 P CB -0.214 31.340 31.700 -0.244 0.000 0.786 29 W N -0.424 120.938 121.300 0.102 0.000 3.077 29 W HA 0.351 5.011 4.660 -0.000 0.000 0.266 29 W C 0.695 177.279 176.519 0.109 0.000 1.300 29 W CA -0.563 56.847 57.345 0.109 0.000 1.586 29 W CB -1.571 27.957 29.460 0.114 0.000 1.103 29 W HN -0.157 nan 8.180 nan 0.000 0.652 30 Q N 2.977 122.842 119.800 0.108 0.000 2.300 30 Q HA 0.284 4.624 4.340 -0.000 0.000 0.280 30 Q C -0.191 175.973 176.000 0.273 0.000 1.033 30 Q CA 0.121 56.039 55.803 0.192 0.000 0.903 30 Q CB 0.989 29.727 28.738 0.001 0.000 1.195 30 Q HN 0.274 nan 8.270 nan 0.000 0.386 31 V N 0.726 120.817 119.914 0.296 0.000 3.001 31 V HA 0.855 4.975 4.120 -0.000 0.000 0.314 31 V C -0.796 175.467 176.094 0.281 0.000 1.099 31 V CA -0.624 61.823 62.300 0.245 0.000 0.989 31 V CB 2.123 34.028 31.823 0.136 0.000 1.040 31 V HN 0.733 nan 8.190 nan 0.000 0.434 32 S N 2.868 118.619 115.700 0.086 0.000 2.473 32 S HA 0.733 5.203 4.470 -0.000 0.000 0.307 32 S C -0.690 173.810 174.600 -0.167 0.000 1.094 32 S CA -0.763 57.432 58.200 -0.008 0.000 1.070 32 S CB 0.747 63.773 63.200 -0.288 0.000 1.019 32 S HN 0.811 nan 8.310 nan 0.000 0.480 33 L N 5.203 126.192 121.223 -0.389 0.000 2.292 33 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 33 L C 0.359 176.874 176.870 -0.592 0.000 1.065 33 L CA -0.878 53.636 54.840 -0.543 0.000 0.806 33 L CB 0.758 42.302 42.059 -0.858 0.000 1.175 33 L HN 0.505 nan 8.230 nan 0.000 0.431 34 R N 2.418 122.869 120.500 -0.081 0.000 2.670 34 R HA 0.631 4.971 4.340 -0.000 0.000 0.289 34 R C -0.974 175.733 176.300 0.679 0.000 0.965 34 R CA -0.792 55.480 56.100 0.286 0.000 0.899 34 R CB 2.647 33.130 30.300 0.304 0.000 1.173 34 R HN 0.378 nan 8.270 nan 0.000 0.456 35 V N 2.502 122.775 119.914 0.599 0.000 2.667 35 V HA 0.277 4.397 4.120 -0.000 0.000 0.308 35 V C -0.276 175.766 176.094 -0.088 0.000 1.048 35 V CA -0.755 61.714 62.300 0.282 0.000 0.928 35 V CB 1.709 33.485 31.823 -0.079 0.000 1.004 35 V HN 0.681 nan 8.190 nan 0.000 0.444 36 H N 3.957 122.730 119.070 -0.495 0.000 2.929 36 H HA 0.529 5.085 4.556 -0.000 0.000 0.317 36 H C 0.204 175.171 175.328 -0.601 0.000 1.031 36 H CA 1.168 56.590 56.048 -1.043 0.000 1.466 36 H CB 1.045 30.260 29.762 -0.912 0.000 1.482 36 H HN 0.955 nan 8.280 nan 0.000 0.561 37 G N 4.166 112.628 108.800 -0.564 0.000 2.772 37 G HA2 0.124 4.084 3.960 -0.000 0.000 0.284 37 G HA3 0.124 4.084 3.960 -0.000 0.000 0.284 37 G C -1.821 172.907 174.900 -0.286 0.000 1.217 37 G CA -0.752 44.163 45.100 -0.308 0.000 0.831 37 G HN 0.358 nan 8.290 nan 0.000 0.523 38 P HA 0.067 nan 4.420 nan 0.000 0.218 38 P C -0.386 176.928 177.300 0.023 0.000 1.146 38 P CA 1.473 64.560 63.100 -0.022 0.000 0.813 38 P CB -0.187 31.573 31.700 0.099 0.000 0.778 39 Y N -6.377 113.769 120.300 -0.257 0.000 2.670 39 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 39 Y C -1.369 174.352 175.900 -0.299 0.000 1.185 39 Y CA -2.589 55.358 58.100 -0.255 0.000 1.053 39 Y CB -0.168 38.178 38.460 -0.190 0.000 1.298 39 Y HN -0.283 nan 8.280 nan 0.000 0.459 40 W N 3.703 124.951 121.300 -0.088 0.000 2.110 40 W HA 0.368 5.028 4.660 -0.000 0.000 0.450 40 W C 0.219 176.735 176.519 -0.004 0.000 0.893 40 W CA -0.207 57.081 57.345 -0.096 0.000 1.688 40 W CB 0.430 29.885 29.460 -0.009 0.000 1.779 40 W HN 0.492 nan 8.180 nan 0.000 0.300 41 M N 2.986 122.487 119.600 -0.164 0.000 2.200 41 M HA 0.125 4.605 4.480 -0.000 0.000 0.355 41 M C 0.466 176.926 176.300 0.267 0.000 1.283 41 M CA -0.421 54.821 55.300 -0.096 0.000 1.124 41 M CB 0.434 32.712 32.600 -0.536 0.000 1.625 41 M HN 0.391 nan 8.290 nan 0.000 0.463 42 H N 4.895 124.126 119.070 0.269 0.000 2.964 42 H HA 0.126 4.682 4.556 -0.000 0.000 0.328 42 H C -0.277 175.136 175.328 0.141 0.000 1.030 42 H CA 0.828 56.908 56.048 0.053 0.000 1.445 42 H CB 0.381 30.064 29.762 -0.133 0.000 1.449 42 H HN 0.664 nan 8.280 nan 0.000 0.581 43 F N 0.966 120.655 119.950 -0.436 0.000 2.819 43 F HA 0.425 4.952 4.527 -0.000 0.000 0.325 43 F C -0.452 175.157 175.800 -0.318 0.000 1.041 43 F CA -0.624 57.231 58.000 -0.242 0.000 1.184 43 F CB 0.180 39.112 39.000 -0.113 0.000 1.019 43 F HN 0.469 nan 8.300 nan 0.000 0.590 44 c N 0.621 118.567 118.600 -1.089 0.000 3.312 44 c HA 0.761 5.331 4.570 -0.000 0.000 0.332 44 c C 0.601 174.405 174.090 -0.476 0.000 1.340 44 c CA -0.472 55.511 56.329 -0.577 0.000 1.265 44 c CB 1.168 43.423 42.510 -0.424 0.000 1.563 44 c HN 0.711 nan 8.230 nan 0.000 0.471 45 G N -0.072 108.683 108.800 -0.074 0.000 2.613 45 G HA2 0.847 4.807 3.960 -0.000 0.000 0.303 45 G HA3 0.847 4.807 3.960 -0.000 0.000 0.303 45 G C -0.269 174.646 174.900 0.025 0.000 1.312 45 G CA 0.145 45.306 45.100 0.101 0.000 1.036 45 G HN 1.560 nan 8.290 nan 0.000 0.513 46 G N -1.713 107.146 108.800 0.099 0.000 2.356 46 G HA2 0.603 4.563 3.960 -0.000 0.000 0.294 46 G HA3 0.603 4.563 3.960 -0.000 0.000 0.294 46 G C -0.937 174.056 174.900 0.156 0.000 1.423 46 G CA 0.337 45.490 45.100 0.089 0.000 0.806 46 G HN 1.541 nan 8.290 nan 0.000 0.527 47 S N -0.948 114.847 115.700 0.158 0.000 2.536 47 S HA 0.675 5.145 4.470 -0.000 0.000 0.287 47 S C -0.893 173.827 174.600 0.200 0.000 1.101 47 S CA -0.737 57.598 58.200 0.224 0.000 0.950 47 S CB 2.001 65.309 63.200 0.180 0.000 1.056 47 S HN 1.267 nan 8.310 nan 0.000 0.481 48 L N 3.514 124.887 121.223 0.250 0.000 2.385 48 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 48 L C 0.627 177.608 176.870 0.184 0.000 1.106 48 L CA -0.085 54.883 54.840 0.212 0.000 0.856 48 L CB 0.077 42.260 42.059 0.207 0.000 1.186 48 L HN 0.834 nan 8.230 nan 0.000 0.453 49 I N 1.185 121.867 120.570 0.187 0.000 3.976 49 I HA 0.410 4.580 4.170 -0.000 0.000 0.337 49 I C -0.283 175.974 176.117 0.233 0.000 1.359 49 I CA -0.408 60.984 61.300 0.154 0.000 1.098 49 I CB -0.126 37.950 38.000 0.126 0.000 1.027 49 I HN 0.743 nan 8.210 nan 0.000 0.394 50 H N -0.347 118.805 119.070 0.138 0.000 3.057 50 H HA 0.211 4.767 4.556 -0.000 0.000 0.295 50 H C -2.704 172.716 175.328 0.153 0.000 1.131 50 H CA -0.616 55.526 56.048 0.157 0.000 1.560 50 H CB 1.251 31.163 29.762 0.249 0.000 2.108 50 H HN -0.311 nan 8.280 nan 0.000 0.487 51 P HA -0.251 nan 4.420 nan 0.000 0.221 51 P C 0.714 178.063 177.300 0.082 0.000 1.151 51 P CA 1.827 64.871 63.100 -0.094 0.000 0.843 51 P CB 0.244 31.805 31.700 -0.231 0.000 0.778 52 Q N -3.529 116.493 119.800 0.370 0.000 2.171 52 Q HA 0.120 4.460 4.340 -0.000 0.000 0.218 52 Q C -0.835 175.079 176.000 -0.144 0.000 0.822 52 Q CA -0.222 55.646 55.803 0.108 0.000 0.987 52 Q CB 0.404 29.162 28.738 0.033 0.000 1.144 52 Q HN 0.131 nan 8.270 nan 0.000 0.494 53 W N -0.005 121.416 121.300 0.202 0.000 2.839 53 W HA 0.542 5.202 4.660 0.000 0.000 0.334 53 W C -1.069 175.500 176.519 0.082 0.000 1.064 53 W CA -0.706 56.689 57.345 0.083 0.000 1.236 53 W CB 1.645 31.108 29.460 0.005 0.000 1.405 53 W HN -0.311 nan 8.180 nan 0.000 0.478 54 V N 4.799 124.877 119.914 0.273 0.000 2.459 54 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 54 V C -0.658 175.552 176.094 0.193 0.000 1.029 54 V CA -1.033 61.382 62.300 0.191 0.000 0.874 54 V CB 1.421 33.307 31.823 0.106 0.000 0.985 54 V HN 0.371 nan 8.190 nan 0.000 0.438 55 L N 4.939 126.257 121.223 0.158 0.000 2.289 55 L HA 0.809 5.149 4.340 -0.000 0.000 0.285 55 L C 0.028 176.950 176.870 0.088 0.000 1.049 55 L CA 1.089 56.007 54.840 0.130 0.000 0.804 55 L CB 1.643 43.772 42.059 0.117 0.000 1.195 55 L HN 0.840 nan 8.230 nan 0.000 0.428 56 T N 3.029 117.618 114.554 0.059 0.000 2.647 56 T HA 0.830 5.180 4.350 -0.000 0.000 0.295 56 T C -1.155 173.517 174.700 -0.046 0.000 1.126 56 T CA -0.064 62.038 62.100 0.003 0.000 1.040 56 T CB 1.199 70.052 68.868 -0.026 0.000 1.472 56 T HN 0.861 nan 8.240 nan 0.000 0.500 57 A N 0.396 123.143 122.820 -0.121 0.000 2.316 57 A HA 0.737 5.057 4.320 -0.000 0.000 0.284 57 A C 1.435 178.815 177.584 -0.339 0.000 1.115 57 A CA 0.238 52.152 52.037 -0.205 0.000 0.812 57 A CB 0.317 19.187 19.000 -0.216 0.000 1.064 57 A HN 1.141 nan 8.150 nan 0.000 0.489 58 A N 0.798 123.317 122.820 -0.502 0.000 1.930 58 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 58 A C 1.767 178.836 177.584 -0.858 0.000 1.175 58 A CA 1.695 53.255 52.037 -0.795 0.000 0.627 58 A CB -0.976 17.217 19.000 -1.345 0.000 0.815 58 A HN 1.082 nan 8.150 nan 0.000 0.443 59 H N -1.720 116.917 119.070 -0.722 0.000 2.545 59 H HA -0.051 4.505 4.556 -0.000 0.000 0.282 59 H C 1.736 177.038 175.328 -0.042 0.000 1.020 59 H CA 1.298 57.232 56.048 -0.190 0.000 1.243 59 H CB -0.712 29.095 29.762 0.075 0.000 1.377 59 H HN 0.421 nan 8.280 nan 0.000 0.581 60 c N 1.113 119.419 118.600 -0.491 0.000 2.450 60 c HA -0.013 4.557 4.570 -0.000 0.000 0.279 60 c C 2.709 176.808 174.090 0.016 0.000 1.335 60 c CA 0.888 57.114 56.329 -0.171 0.000 1.749 60 c CB -0.428 42.000 42.510 -0.136 0.000 1.963 60 c HN 0.715 nan 8.230 nan 0.000 0.501 61 V N -2.657 117.227 119.914 -0.051 0.000 3.502 61 V HA 0.560 4.680 4.120 -0.000 0.000 0.288 61 V C 0.710 176.807 176.094 0.005 0.000 1.461 61 V CA 0.696 62.995 62.300 -0.003 0.000 1.029 61 V CB -0.368 31.471 31.823 0.027 0.000 0.843 61 V HN 0.336 nan 8.190 nan 0.000 0.438 62 G N 0.577 109.388 108.800 0.017 0.000 3.105 62 G HA2 0.617 4.577 3.960 -0.000 0.000 0.277 62 G HA3 0.617 4.577 3.960 -0.000 0.000 0.277 62 G C -2.339 172.750 174.900 0.314 0.000 1.375 62 G CA -0.472 44.725 45.100 0.162 0.000 0.962 62 G HN 0.008 nan 8.290 nan 0.000 0.541 63 P HA 0.098 nan 4.420 nan 0.000 0.245 63 P C -0.374 177.032 177.300 0.176 0.000 1.206 63 P CA 0.208 63.492 63.100 0.307 0.000 0.781 63 P CB 0.040 31.849 31.700 0.180 0.000 0.994 64 D N 0.872 121.340 120.400 0.112 0.000 2.390 64 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 64 D C 0.196 176.533 176.300 0.062 0.000 1.144 64 D CA -0.505 53.539 54.000 0.075 0.000 0.880 64 D CB 1.378 42.202 40.800 0.040 0.000 1.182 64 D HN -0.169 nan 8.370 nan 0.000 0.451 65 V N 2.714 122.662 119.914 0.057 0.000 2.599 65 V HA -0.010 4.110 4.120 -0.000 0.000 0.300 65 V C 0.870 176.979 176.094 0.025 0.000 1.034 65 V CA 0.350 62.678 62.300 0.047 0.000 1.115 65 V CB -0.037 31.813 31.823 0.046 0.000 0.934 65 V HN 0.472 nan 8.190 nan 0.000 0.485 66 K N 2.520 122.933 120.400 0.022 0.000 2.328 66 K HA 0.354 4.674 4.320 -0.000 0.000 0.246 66 K C -0.706 175.902 176.600 0.014 0.000 0.955 66 K CA -0.947 55.343 56.287 0.005 0.000 0.817 66 K CB 1.611 34.105 32.500 -0.011 0.000 1.208 66 K HN 0.640 nan 8.250 nan 0.000 0.432 67 D N 2.533 122.937 120.400 0.007 0.000 2.371 67 D HA 0.021 4.661 4.640 -0.000 0.000 0.256 67 D C 0.975 177.298 176.300 0.038 0.000 1.193 67 D CA 0.212 54.221 54.000 0.016 0.000 0.881 67 D CB 0.865 41.667 40.800 0.003 0.000 1.143 67 D HN 0.437 nan 8.370 nan 0.000 0.473 68 L N 3.639 124.886 121.223 0.040 0.000 2.079 68 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 68 L C 2.309 179.227 176.870 0.080 0.000 1.081 68 L CA 1.436 56.306 54.840 0.051 0.000 0.752 68 L CB -0.290 41.787 42.059 0.029 0.000 0.896 68 L HN 0.486 nan 8.230 nan 0.000 0.433 69 A N -0.511 122.356 122.820 0.078 0.000 2.239 69 A HA 0.179 4.499 4.320 -0.000 0.000 0.209 69 A C 2.033 179.747 177.584 0.216 0.000 1.171 69 A CA 1.115 53.223 52.037 0.118 0.000 0.768 69 A CB -0.465 18.580 19.000 0.076 0.000 0.790 69 A HN 0.370 nan 8.150 nan 0.000 0.478 70 A N -1.329 121.607 122.820 0.192 0.000 2.430 70 A HA 0.566 4.886 4.320 -0.000 0.000 0.243 70 A C 0.204 178.034 177.584 0.409 0.000 1.254 70 A CA -0.051 52.126 52.037 0.234 0.000 0.914 70 A CB -0.094 18.941 19.000 0.059 0.000 0.998 70 A HN 0.596 nan 8.150 nan 0.000 0.515 71 L N -0.107 121.343 121.223 0.379 0.000 2.381 71 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 71 L C -0.986 175.980 176.870 0.161 0.000 0.997 71 L CA -0.443 54.607 54.840 0.349 0.000 0.818 71 L CB 1.639 43.832 42.059 0.224 0.000 1.310 71 L HN 0.104 nan 8.230 nan 0.000 0.416 72 R N 2.969 123.503 120.500 0.057 0.000 2.774 72 R HA 0.709 5.049 4.340 -0.000 0.000 0.272 72 R C -1.696 174.537 176.300 -0.113 0.000 1.000 72 R CA -0.834 55.149 56.100 -0.194 0.000 0.906 72 R CB 2.182 32.106 30.300 -0.627 0.000 1.227 72 R HN 0.469 nan 8.270 nan 0.000 0.468 73 V N 1.934 121.768 119.914 -0.134 0.000 2.513 73 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 73 V C -0.402 175.622 176.094 -0.117 0.000 1.035 73 V CA -0.681 61.558 62.300 -0.103 0.000 0.889 73 V CB 1.848 33.631 31.823 -0.066 0.000 0.988 73 V HN 0.580 nan 8.190 nan 0.000 0.440 74 Q N 4.098 123.833 119.800 -0.108 0.000 2.333 74 Q HA 0.583 4.923 4.340 -0.000 0.000 0.265 74 Q C -1.022 174.951 176.000 -0.045 0.000 0.989 74 Q CA -0.230 55.508 55.803 -0.108 0.000 0.842 74 Q CB 1.431 30.068 28.738 -0.168 0.000 1.262 74 Q HN 0.675 nan 8.270 nan 0.000 0.451 75 L N 2.090 123.307 121.223 -0.011 0.000 2.475 75 L HA 0.393 4.733 4.340 -0.000 0.000 0.250 75 L C 0.892 177.827 176.870 0.109 0.000 1.224 75 L CA -0.782 54.094 54.840 0.061 0.000 0.821 75 L CB 0.275 42.369 42.059 0.059 0.000 1.141 75 L HN 0.636 nan 8.230 nan 0.000 0.494 76 R N 1.474 122.089 120.500 0.191 0.000 2.481 76 R HA -0.045 4.295 4.340 -0.000 0.000 0.291 76 R C -0.677 175.812 176.300 0.314 0.000 0.934 76 R CA 0.732 57.002 56.100 0.284 0.000 1.116 76 R CB 0.116 30.532 30.300 0.193 0.000 0.895 76 R HN 0.578 nan 8.270 nan 0.000 0.410 77 E N 2.374 122.769 120.200 0.325 0.000 2.288 77 E HA 0.009 4.359 4.350 -0.000 0.000 0.268 77 E C -0.146 176.656 176.600 0.338 0.000 0.885 77 E CA -0.607 55.927 56.400 0.223 0.000 0.767 77 E CB 2.045 31.759 29.700 0.024 0.000 1.220 77 E HN 0.493 nan 8.360 nan 0.000 0.427 78 Q N 0.959 120.894 119.800 0.224 0.000 2.123 78 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 78 Q C -0.448 175.497 176.000 -0.091 0.000 0.966 78 Q CA 1.724 57.567 55.803 0.066 0.000 0.845 78 Q CB 0.200 28.953 28.738 0.025 0.000 0.907 78 Q HN 0.442 nan 8.270 nan 0.000 0.439 79 H N -1.174 118.088 119.070 0.320 0.000 2.667 79 H HA 0.388 4.944 4.556 0.000 0.000 0.353 79 H C -1.057 174.338 175.328 0.112 0.000 1.072 79 H CA -0.757 55.479 56.048 0.313 0.000 1.214 79 H CB 1.231 31.206 29.762 0.354 0.000 1.600 79 H HN 0.033 nan 8.280 nan 0.000 0.527 80 L N 3.567 124.764 121.223 -0.045 0.000 2.514 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.280 80 L C 0.316 177.020 176.870 -0.278 0.000 1.223 80 L CA 0.531 54.992 54.840 -0.632 0.000 0.864 80 L CB -0.035 41.244 42.059 -1.299 0.000 1.118 80 L HN 0.910 nan 8.230 nan 0.000 0.494 81 Y N 0.437 120.726 120.300 -0.019 0.000 3.694 81 Y HA -0.430 4.120 4.550 0.000 0.000 0.400 81 Y C 1.418 177.406 175.900 0.147 0.000 1.200 81 Y CA 1.418 59.547 58.100 0.048 0.000 2.245 81 Y CB -2.074 36.392 38.460 0.010 0.000 0.883 81 Y HN 0.584 nan 8.280 nan 0.000 0.478 82 Y N 1.291 121.681 120.300 0.149 0.000 2.081 82 Y HA -0.149 4.401 4.550 -0.000 0.000 0.280 82 Y C 1.843 177.781 175.900 0.064 0.000 1.163 82 Y CA 2.648 60.815 58.100 0.112 0.000 1.135 82 Y CB -0.192 38.343 38.460 0.125 0.000 0.970 82 Y HN 0.383 nan 8.280 nan 0.000 0.498 83 Q N 1.797 121.643 119.800 0.077 0.000 2.506 83 Q HA 0.218 4.558 4.340 -0.000 0.000 0.380 83 Q C -1.797 174.177 176.000 -0.043 0.000 0.867 83 Q CA -0.362 55.401 55.803 -0.067 0.000 1.093 83 Q CB -0.445 28.154 28.738 -0.232 0.000 1.388 83 Q HN 0.144 nan 8.270 nan 0.000 0.400 84 D N 1.587 121.990 120.400 0.005 0.000 2.458 84 D HA 0.033 4.673 4.640 -0.000 0.000 0.243 84 D C -0.380 175.888 176.300 -0.054 0.000 1.146 84 D CA 0.706 54.692 54.000 -0.025 0.000 0.877 84 D CB 0.672 41.486 40.800 0.023 0.000 1.176 84 D HN 0.306 nan 8.370 nan 0.000 0.461 85 Q N 1.962 121.713 119.800 -0.082 0.000 2.558 85 Q HA 0.328 4.668 4.340 -0.000 0.000 0.252 85 Q C -0.594 175.331 176.000 -0.125 0.000 1.015 85 Q CA -0.432 55.316 55.803 -0.092 0.000 0.720 85 Q CB 1.146 29.837 28.738 -0.079 0.000 1.215 85 Q HN 0.301 nan 8.270 nan 0.000 0.500 86 L N 2.908 124.024 121.223 -0.179 0.000 2.397 86 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 86 L C -0.319 176.415 176.870 -0.226 0.000 1.148 86 L CA -0.275 54.408 54.840 -0.263 0.000 0.825 86 L CB 0.397 42.168 42.059 -0.480 0.000 1.117 86 L HN 0.370 nan 8.230 nan 0.000 0.456 87 L N 4.756 125.856 121.223 -0.204 0.000 2.333 87 L HA 0.500 4.840 4.340 -0.000 0.000 0.280 87 L C -2.208 174.569 176.870 -0.155 0.000 1.004 87 L CA -2.060 52.689 54.840 -0.151 0.000 0.820 87 L CB 1.904 43.899 42.059 -0.106 0.000 1.247 87 L HN 0.361 nan 8.230 nan 0.000 0.416 88 P HA 0.109 nan 4.420 nan 0.000 0.272 88 P C -0.733 176.512 177.300 -0.090 0.000 1.223 88 P CA -0.226 62.810 63.100 -0.105 0.000 0.784 88 P CB 1.519 33.172 31.700 -0.078 0.000 0.923 89 V N 2.141 122.015 119.914 -0.068 0.000 2.459 89 V HA 0.142 4.262 4.120 -0.000 0.000 0.295 89 V C 1.590 177.641 176.094 -0.071 0.000 1.029 89 V CA 0.091 62.346 62.300 -0.076 0.000 0.874 89 V CB 1.253 33.050 31.823 -0.044 0.000 0.985 89 V HN 0.712 nan 8.190 nan 0.000 0.438 90 S N 4.164 119.798 115.700 -0.110 0.000 2.441 90 S HA 0.277 4.747 4.470 -0.000 0.000 0.224 90 S C 0.759 175.316 174.600 -0.073 0.000 1.043 90 S CA -0.047 58.098 58.200 -0.091 0.000 0.948 90 S CB 0.269 63.400 63.200 -0.115 0.000 0.810 90 S HN 0.650 nan 8.310 nan 0.000 0.504 91 R N 0.382 120.821 120.500 -0.102 0.000 2.621 91 R HA 0.523 4.863 4.340 -0.000 0.000 0.284 91 R C -1.665 174.621 176.300 -0.024 0.000 0.998 91 R CA -0.664 55.407 56.100 -0.048 0.000 0.895 91 R CB 1.653 31.934 30.300 -0.032 0.000 1.195 91 R HN 0.200 nan 8.270 nan 0.000 0.450 92 I N 4.753 125.332 120.570 0.016 0.000 2.330 92 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 92 I C 0.014 176.159 176.117 0.047 0.000 1.001 92 I CA -0.546 60.777 61.300 0.038 0.000 1.193 92 I CB 1.218 39.245 38.000 0.044 0.000 1.345 92 I HN 0.526 nan 8.210 nan 0.000 0.461 93 I N 6.893 127.493 120.570 0.051 0.000 2.390 93 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 93 I C -0.386 175.832 176.117 0.170 0.000 1.016 93 I CA -0.648 60.664 61.300 0.020 0.000 1.151 93 I CB 1.876 39.711 38.000 -0.275 0.000 1.293 93 I HN 0.135 nan 8.210 nan 0.000 0.458 94 V N 5.390 125.414 119.914 0.183 0.000 2.398 94 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 94 V C 0.438 176.647 176.094 0.193 0.000 1.026 94 V CA -0.732 61.665 62.300 0.162 0.000 0.868 94 V CB 1.345 33.227 31.823 0.099 0.000 0.982 94 V HN 0.599 nan 8.190 nan 0.000 0.443 95 H N 7.592 126.566 119.070 -0.161 0.000 3.167 95 H HA -0.011 4.545 4.556 -0.000 0.000 0.306 95 H C -1.738 173.532 175.328 -0.097 0.000 0.965 95 H CA -0.714 55.037 56.048 -0.495 0.000 1.408 95 H CB 1.537 30.691 29.762 -1.013 0.000 1.406 95 H HN 0.397 nan 8.280 nan 0.000 0.576 96 P HA -0.091 nan 4.420 nan 0.000 0.222 96 P C 0.889 178.297 177.300 0.180 0.000 1.147 96 P CA 1.250 64.402 63.100 0.087 0.000 0.790 96 P CB 0.222 31.942 31.700 0.034 0.000 0.780 97 Q N -2.149 117.864 119.800 0.355 0.000 2.425 97 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 97 Q C 0.389 176.491 176.000 0.170 0.000 0.933 97 Q CA -0.278 55.669 55.803 0.240 0.000 0.939 97 Q CB -0.197 28.687 28.738 0.243 0.000 1.044 97 Q HN 0.242 nan 8.270 nan 0.000 0.513 98 F N 0.189 120.176 119.950 0.062 0.000 2.538 98 F HA -0.034 4.493 4.527 -0.000 0.000 0.371 98 F C 0.386 176.261 175.800 0.124 0.000 1.087 98 F CA 0.173 58.184 58.000 0.018 0.000 1.250 98 F CB 0.411 39.392 39.000 -0.031 0.000 1.110 98 F HN -0.050 nan 8.300 nan 0.000 0.570 99 Y N 3.158 122.831 120.300 -1.046 0.000 2.844 99 Y HA 0.198 4.748 4.550 -0.000 0.000 0.256 99 Y C 0.187 175.345 175.900 -1.237 0.000 1.134 99 Y CA 0.870 58.368 58.100 -1.003 0.000 1.209 99 Y CB 0.151 38.352 38.460 -0.432 0.000 1.418 99 Y HN 0.606 nan 8.280 nan 0.000 0.459 100 T N -1.748 112.226 114.554 -0.966 0.000 2.896 100 T HA 0.646 4.996 4.350 -0.000 0.000 0.297 100 T C 0.807 175.313 174.700 -0.323 0.000 1.108 100 T CA -0.279 61.426 62.100 -0.658 0.000 1.004 100 T CB 1.642 70.244 68.868 -0.444 0.000 1.159 100 T HN 0.224 nan 8.240 nan 0.000 0.499 101 A N 0.767 123.487 122.820 -0.167 0.000 1.969 101 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 101 A C 2.106 179.366 177.584 -0.540 0.000 1.169 101 A CA 1.430 53.365 52.037 -0.169 0.000 0.635 101 A CB -0.925 17.928 19.000 -0.244 0.000 0.810 101 A HN 0.807 nan 8.150 nan 0.000 0.445 102 Q N -0.306 119.027 119.800 -0.778 0.000 2.230 102 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 102 Q C 1.755 177.539 176.000 -0.361 0.000 0.963 102 Q CA 1.125 56.417 55.803 -0.852 0.000 0.866 102 Q CB -0.332 27.915 28.738 -0.819 0.000 0.931 102 Q HN 0.764 nan 8.270 nan 0.000 0.452 103 I N -1.090 119.323 120.570 -0.261 0.000 2.333 103 I HA 0.043 4.213 4.170 -0.000 0.000 0.246 103 I C 1.121 177.189 176.117 -0.082 0.000 1.106 103 I CA 0.869 62.085 61.300 -0.141 0.000 1.411 103 I CB -0.002 37.925 38.000 -0.122 0.000 1.082 103 I HN 0.305 nan 8.210 nan 0.000 0.420 104 G N -0.757 108.008 108.800 -0.058 0.000 2.316 104 G HA2 0.253 4.213 3.960 -0.000 0.000 0.349 104 G HA3 0.253 4.213 3.960 -0.000 0.000 0.349 104 G C 0.032 174.956 174.900 0.039 0.000 1.274 104 G CA -0.369 44.733 45.100 0.003 0.000 1.018 104 G HN 0.823 nan 8.290 nan 0.000 0.486 105 A N -1.102 121.694 122.820 -0.040 0.000 2.745 105 A HA -0.066 4.254 4.320 -0.000 0.000 0.296 105 A C 0.555 177.982 177.584 -0.260 0.000 1.500 105 A CA 1.955 53.791 52.037 -0.336 0.000 0.766 105 A CB -1.549 17.202 19.000 -0.414 0.000 1.030 105 A HN 2.081 nan 8.150 nan 0.000 0.489 106 D N 0.134 120.461 120.400 -0.121 0.000 2.619 106 D HA 0.517 5.157 4.640 -0.000 0.000 0.224 106 D C -0.190 175.946 176.300 -0.273 0.000 1.133 106 D CA 0.433 54.352 54.000 -0.134 0.000 1.017 106 D CB -0.343 40.513 40.800 0.092 0.000 1.077 106 D HN 0.631 nan 8.370 nan 0.000 0.503 107 I N 0.815 121.130 120.570 -0.425 0.000 2.752 107 I HA 0.674 4.844 4.170 -0.000 0.000 0.295 107 I C -1.587 174.393 176.117 -0.228 0.000 1.219 107 I CA -0.586 60.518 61.300 -0.327 0.000 1.030 107 I CB 1.734 39.454 38.000 -0.466 0.000 1.259 107 I HN 0.233 nan 8.210 nan 0.000 0.423 108 A N 6.853 129.660 122.820 -0.022 0.000 2.593 108 A HA 0.878 5.198 4.320 -0.000 0.000 0.290 108 A C -2.162 175.544 177.584 0.204 0.000 1.126 108 A CA -0.576 51.538 52.037 0.128 0.000 0.695 108 A CB 1.895 20.891 19.000 -0.005 0.000 1.290 108 A HN 0.608 nan 8.150 nan 0.000 0.414 109 L N 0.499 121.849 121.223 0.212 0.000 2.408 109 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 109 L C -1.271 175.729 176.870 0.216 0.000 0.986 109 L CA -0.378 54.589 54.840 0.212 0.000 0.820 109 L CB 1.984 44.115 42.059 0.120 0.000 1.303 109 L HN 0.611 nan 8.230 nan 0.000 0.411 110 L N 2.761 124.109 121.223 0.208 0.000 2.313 110 L HA 0.468 4.808 4.340 -0.000 0.000 0.283 110 L C -0.121 176.687 176.870 -0.104 0.000 1.013 110 L CA -0.405 54.473 54.840 0.064 0.000 0.816 110 L CB 1.926 44.002 42.059 0.028 0.000 1.236 110 L HN 0.591 nan 8.230 nan 0.000 0.419 111 E N 4.172 124.140 120.200 -0.386 0.000 2.130 111 E HA 0.344 4.694 4.350 -0.000 0.000 0.284 111 E C -0.841 175.472 176.600 -0.478 0.000 1.018 111 E CA -0.667 55.195 56.400 -0.896 0.000 0.817 111 E CB 0.965 29.984 29.700 -1.136 0.000 1.078 111 E HN 0.484 nan 8.360 nan 0.000 0.396 112 L N 4.055 125.031 121.223 -0.412 0.000 2.456 112 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 112 L C 1.705 178.445 176.870 -0.217 0.000 1.189 112 L CA 0.209 54.909 54.840 -0.232 0.000 0.846 112 L CB 0.518 42.484 42.059 -0.156 0.000 1.111 112 L HN 0.735 nan 8.230 nan 0.000 0.475 113 E N 1.378 121.490 120.200 -0.147 0.000 2.160 113 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 113 E C -0.081 176.459 176.600 -0.099 0.000 0.991 113 E CA 1.275 57.606 56.400 -0.114 0.000 0.810 113 E CB 0.378 30.029 29.700 -0.081 0.000 0.742 113 E HN 0.617 nan 8.360 nan 0.000 0.466 114 E N -0.404 119.740 120.200 -0.093 0.000 2.390 114 E HA 0.268 4.618 4.350 -0.000 0.000 0.277 114 E C -2.646 173.917 176.600 -0.061 0.000 0.939 114 E CA -2.314 54.046 56.400 -0.068 0.000 0.769 114 E CB 2.143 31.815 29.700 -0.047 0.000 1.251 114 E HN -0.003 nan 8.360 nan 0.000 0.450 115 P HA -0.007 nan 4.420 nan 0.000 0.269 115 P C -0.303 176.985 177.300 -0.020 0.000 1.217 115 P CA -0.122 62.969 63.100 -0.016 0.000 0.783 115 P CB 0.563 32.264 31.700 0.001 0.000 0.898 116 V N 2.922 122.828 119.914 -0.013 0.000 2.785 116 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 116 V C 1.157 177.247 176.094 -0.006 0.000 1.062 116 V CA -0.250 62.045 62.300 -0.008 0.000 1.029 116 V CB 0.669 32.497 31.823 0.008 0.000 1.024 116 V HN 0.414 nan 8.190 nan 0.000 0.477 117 K N 3.210 123.610 120.400 -0.001 0.000 2.307 117 K HA 0.180 4.500 4.320 -0.000 0.000 0.240 117 K C -0.227 176.384 176.600 0.019 0.000 1.214 117 K CA -0.247 56.042 56.287 0.004 0.000 1.149 117 K CB 0.177 32.677 32.500 0.001 0.000 1.668 117 K HN 0.633 nan 8.250 nan 0.000 0.314 118 V N 0.906 120.833 119.914 0.021 0.000 2.628 118 V HA -0.126 3.994 4.120 -0.000 0.000 0.282 118 V C 1.083 177.218 176.094 0.068 0.000 0.968 118 V CA 0.050 62.378 62.300 0.046 0.000 1.171 118 V CB -1.369 30.471 31.823 0.028 0.000 0.899 118 V HN 0.540 nan 8.190 nan 0.000 0.462 119 S N 4.151 119.898 115.700 0.078 0.000 2.389 119 S HA 0.393 4.863 4.470 -0.000 0.000 0.230 119 S C 1.452 176.106 174.600 0.091 0.000 1.197 119 S CA 0.191 58.434 58.200 0.072 0.000 1.092 119 S CB 0.638 63.874 63.200 0.060 0.000 1.050 119 S HN 1.397 nan 8.310 nan 0.000 0.466 120 S N -0.816 114.929 115.700 0.076 0.000 2.499 120 S HA 0.113 4.583 4.470 -0.000 0.000 0.225 120 S C 1.704 176.329 174.600 0.041 0.000 1.050 120 S CA 0.217 58.444 58.200 0.046 0.000 0.928 120 S CB -0.935 62.277 63.200 0.020 0.000 0.803 120 S HN 0.762 nan 8.310 nan 0.000 0.506 121 H N 1.992 121.053 119.070 -0.016 0.000 2.547 121 H HA 0.268 4.824 4.556 0.000 0.000 0.272 121 H C 0.200 175.521 175.328 -0.011 0.000 0.989 121 H CA 1.278 57.305 56.048 -0.035 0.000 1.214 121 H CB 0.428 30.171 29.762 -0.032 0.000 1.389 121 H HN 0.417 nan 8.280 nan 0.000 0.577 122 V N -1.100 118.901 119.914 0.144 0.000 2.638 122 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 122 V C -0.910 175.306 176.094 0.203 0.000 1.052 122 V CA -0.884 61.504 62.300 0.146 0.000 0.885 122 V CB 2.561 34.472 31.823 0.147 0.000 0.999 122 V HN 0.307 nan 8.190 nan 0.000 0.424 123 H N 2.763 121.900 119.070 0.112 0.000 3.151 123 H HA 0.382 4.938 4.556 -0.000 0.000 0.333 123 H C -0.401 175.099 175.328 0.287 0.000 1.093 123 H CA 0.404 56.549 56.048 0.161 0.000 1.342 123 H CB 2.318 32.165 29.762 0.141 0.000 1.983 123 H HN 1.154 nan 8.280 nan 0.000 0.503 124 T N 1.024 115.473 114.554 -0.175 0.000 2.903 124 T HA 0.253 4.603 4.350 -0.000 0.000 0.314 124 T C 0.335 175.131 174.700 0.160 0.000 1.078 124 T CA -0.401 61.713 62.100 0.024 0.000 1.114 124 T CB 1.055 69.877 68.868 -0.076 0.000 0.987 124 T HN 0.228 nan 8.240 nan 0.000 0.548 125 V N 2.027 121.965 119.914 0.041 0.000 2.716 125 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 125 V C 0.338 176.338 176.094 -0.158 0.000 1.053 125 V CA -0.536 61.559 62.300 -0.342 0.000 0.984 125 V CB 1.793 32.938 31.823 -1.130 0.000 1.021 125 V HN 1.205 nan 8.190 nan 0.000 0.467 126 T N 7.345 121.826 114.554 -0.122 0.000 2.806 126 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 126 T C -0.070 174.636 174.700 0.010 0.000 0.966 126 T CA -0.156 61.946 62.100 0.003 0.000 1.060 126 T CB 0.592 69.500 68.868 0.067 0.000 0.927 126 T HN 0.509 nan 8.240 nan 0.000 0.485 127 L N 5.521 126.778 121.223 0.057 0.000 2.436 127 L HA 0.380 4.720 4.340 -0.000 0.000 0.265 127 L C -1.621 175.325 176.870 0.127 0.000 1.168 127 L CA -2.026 52.867 54.840 0.088 0.000 0.815 127 L CB 0.244 42.364 42.059 0.101 0.000 1.109 127 L HN 0.383 nan 8.230 nan 0.000 0.462 128 P HA 0.243 nan 4.420 nan 0.000 0.278 128 P C -2.648 174.728 177.300 0.127 0.000 1.238 128 P CA -1.611 61.602 63.100 0.188 0.000 0.794 128 P CB 0.409 32.319 31.700 0.350 0.000 0.955 129 P HA 0.040 nan 4.420 nan 0.000 0.271 129 P C 0.831 178.154 177.300 0.039 0.000 1.218 129 P CA -0.075 63.056 63.100 0.050 0.000 0.780 129 P CB 0.513 32.219 31.700 0.010 0.000 0.901 130 A N 3.213 126.061 122.820 0.047 0.000 1.997 130 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 130 A C 2.100 179.685 177.584 0.001 0.000 1.172 130 A CA 2.529 54.587 52.037 0.034 0.000 0.645 130 A CB -1.589 17.425 19.000 0.025 0.000 0.813 130 A HN 0.682 nan 8.150 nan 0.000 0.454 131 S N -0.901 114.785 115.700 -0.023 0.000 2.562 131 S HA 0.088 4.558 4.470 -0.000 0.000 0.221 131 S C 0.601 175.141 174.600 -0.099 0.000 0.975 131 S CA 0.465 58.637 58.200 -0.047 0.000 0.918 131 S CB -0.143 63.032 63.200 -0.043 0.000 0.772 131 S HN 0.462 nan 8.310 nan 0.000 0.531 132 E N 1.757 121.864 120.200 -0.154 0.000 2.324 132 E HA 0.274 4.624 4.350 -0.000 0.000 0.271 132 E C 0.668 177.035 176.600 -0.389 0.000 1.028 132 E CA 0.218 56.396 56.400 -0.371 0.000 0.890 132 E CB 0.961 30.323 29.700 -0.564 0.000 1.004 132 E HN 0.122 nan 8.360 nan 0.000 0.431 133 T N 3.775 118.113 114.554 -0.361 0.000 2.990 133 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 133 T C -0.486 174.238 174.700 0.040 0.000 1.039 133 T CA -0.039 62.000 62.100 -0.103 0.000 1.036 133 T CB -0.243 68.604 68.868 -0.035 0.000 0.994 133 T HN 0.552 nan 8.240 nan 0.000 0.489 134 F N 1.895 121.857 119.950 0.021 0.000 2.576 134 F HA -0.115 4.412 4.527 0.000 0.000 0.316 134 F C -2.221 173.586 175.800 0.011 0.000 1.063 134 F CA -0.774 57.235 58.000 0.014 0.000 1.093 134 F CB -1.724 37.282 39.000 0.009 0.000 1.399 134 F HN 0.176 nan 8.300 nan 0.000 0.819 135 P HA 0.282 nan 4.420 nan 0.000 0.276 135 P C -2.423 174.922 177.300 0.075 0.000 1.252 135 P CA -1.493 61.656 63.100 0.082 0.000 0.802 135 P CB 0.753 32.480 31.700 0.044 0.000 1.035 136 P HA 0.046 nan 4.420 nan 0.000 0.267 136 P C 1.096 178.412 177.300 0.027 0.000 1.201 136 P CA 1.325 64.442 63.100 0.029 0.000 0.775 136 P CB -0.210 31.500 31.700 0.018 0.000 0.854 137 G N 0.865 109.674 108.800 0.016 0.000 2.258 137 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.233 137 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.233 137 G C 0.276 175.192 174.900 0.027 0.000 1.006 137 G CA 0.146 45.255 45.100 0.015 0.000 0.620 137 G HN 0.604 nan 8.290 nan 0.000 0.511 138 M N 3.766 123.395 119.600 0.048 0.000 2.248 138 M HA 0.408 4.888 4.480 -0.000 0.000 0.345 138 M C -1.698 174.645 176.300 0.073 0.000 1.243 138 M CA -1.125 54.221 55.300 0.078 0.000 1.090 138 M CB 0.529 33.211 32.600 0.137 0.000 1.683 138 M HN 0.116 nan 8.290 nan 0.000 0.450 139 P HA 0.200 nan 4.420 nan 0.000 0.282 139 P C -1.481 175.959 177.300 0.233 0.000 1.274 139 P CA -0.345 62.840 63.100 0.142 0.000 0.770 139 P CB 0.125 31.950 31.700 0.208 0.000 0.867 140 c N 3.951 122.602 118.600 0.084 0.000 2.686 140 c HA 0.573 5.143 4.570 -0.000 0.000 0.318 140 c C -0.879 173.141 174.090 -0.117 0.000 1.160 140 c CA -0.439 55.966 56.329 0.126 0.000 1.396 140 c CB 1.004 43.493 42.510 -0.035 0.000 1.924 140 c HN 0.601 nan 8.230 nan 0.000 0.471 141 W N 1.186 122.485 121.300 -0.001 0.000 2.761 141 W HA 0.743 5.403 4.660 0.000 0.000 0.340 141 W C -0.404 175.925 176.519 -0.317 0.000 1.072 141 W CA -0.752 56.488 57.345 -0.175 0.000 1.215 141 W CB 1.272 30.566 29.460 -0.278 0.000 1.420 141 W HN 0.478 nan 8.180 nan 0.000 0.519 142 V N 2.940 122.796 119.914 -0.097 0.000 2.680 142 V HA 0.866 4.986 4.120 -0.000 0.000 0.309 142 V C -0.565 175.384 176.094 -0.243 0.000 1.052 142 V CA -0.484 61.729 62.300 -0.145 0.000 0.908 142 V CB 1.794 33.621 31.823 0.007 0.000 1.001 142 V HN 0.624 nan 8.190 nan 0.000 0.431 143 T N 2.480 116.836 114.554 -0.330 0.000 2.906 143 T HA 0.992 5.342 4.350 -0.000 0.000 0.295 143 T C -0.193 174.301 174.700 -0.343 0.000 1.061 143 T CA -0.161 61.670 62.100 -0.448 0.000 1.000 143 T CB 1.712 70.104 68.868 -0.794 0.000 1.103 143 T HN 1.801 nan 8.240 nan 0.000 0.486 144 G N -0.212 108.321 108.800 -0.445 0.000 2.313 144 G HA2 0.374 4.334 3.960 -0.000 0.000 0.296 144 G HA3 0.374 4.334 3.960 -0.000 0.000 0.296 144 G C -1.364 173.249 174.900 -0.479 0.000 1.356 144 G CA -0.838 44.019 45.100 -0.405 0.000 0.833 144 G HN 0.681 nan 8.290 nan 0.000 0.552 145 W N 1.279 122.517 121.300 -0.104 0.000 2.862 145 W HA 0.421 5.081 4.660 0.000 0.000 0.426 145 W C 0.961 177.421 176.519 -0.098 0.000 0.950 145 W CA -0.141 57.098 57.345 -0.177 0.000 2.150 145 W CB 0.881 30.066 29.460 -0.459 0.000 1.161 145 W HN 0.802 nan 8.180 nan 0.000 0.696 146 G N 0.722 109.616 108.800 0.156 0.000 2.535 146 G HA2 0.097 4.057 3.960 -0.000 0.000 0.282 146 G HA3 0.097 4.057 3.960 -0.000 0.000 0.282 146 G C -0.309 174.678 174.900 0.145 0.000 1.350 146 G CA -0.370 44.837 45.100 0.178 0.000 1.039 146 G HN -0.178 nan 8.290 nan 0.000 0.509 147 D N -0.726 119.756 120.400 0.136 0.000 2.449 147 D HA 0.112 4.752 4.640 -0.000 0.000 0.236 147 D C 1.585 177.934 176.300 0.082 0.000 1.149 147 D CA 0.048 54.117 54.000 0.114 0.000 0.878 147 D CB 1.622 42.483 40.800 0.102 0.000 1.198 147 D HN 0.207 nan 8.370 nan 0.000 0.446 148 V N -1.597 118.361 119.914 0.075 0.000 3.649 148 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 148 V C 0.377 176.494 176.094 0.038 0.000 1.281 148 V CA 0.396 62.727 62.300 0.051 0.000 1.143 148 V CB -0.309 31.544 31.823 0.051 0.000 0.892 148 V HN 0.460 nan 8.190 nan 0.000 0.441 149 D N -1.213 119.213 120.400 0.042 0.000 2.764 149 D HA 0.209 4.849 4.640 -0.000 0.000 0.293 149 D C -1.122 175.200 176.300 0.037 0.000 1.287 149 D CA -0.674 53.344 54.000 0.031 0.000 0.768 149 D CB 0.795 41.610 40.800 0.026 0.000 1.288 149 D HN 0.058 nan 8.370 nan 0.000 0.426 150 N N 2.086 120.803 118.700 0.028 0.000 2.365 150 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 150 N C -0.623 174.910 175.510 0.038 0.000 1.288 150 N CA 0.979 54.048 53.050 0.032 0.000 0.869 150 N CB 0.315 38.815 38.487 0.021 0.000 1.071 150 N HN 0.435 nan 8.380 nan 0.000 0.480 151 D N 0.264 120.693 120.400 0.048 0.000 2.837 151 D HA -0.212 4.428 4.640 -0.000 0.000 0.230 151 D C -0.154 176.179 176.300 0.055 0.000 1.152 151 D CA 1.057 55.088 54.000 0.051 0.000 0.736 151 D CB -0.887 39.938 40.800 0.041 0.000 1.084 151 D HN 0.725 nan 8.370 nan 0.000 0.429 152 E N 0.417 120.654 120.200 0.061 0.000 2.279 152 E HA 0.308 4.658 4.350 -0.000 0.000 0.252 152 E C -0.227 176.424 176.600 0.085 0.000 0.894 152 E CA -0.625 55.814 56.400 0.064 0.000 0.785 152 E CB 1.108 30.837 29.700 0.048 0.000 1.237 152 E HN 0.021 nan 8.360 nan 0.000 0.418 153 R N 2.081 122.644 120.500 0.105 0.000 2.641 153 R HA 0.187 4.527 4.340 -0.000 0.000 0.269 153 R C -0.014 176.379 176.300 0.155 0.000 1.074 153 R CA -0.632 55.557 56.100 0.149 0.000 1.133 153 R CB 0.529 30.939 30.300 0.183 0.000 1.029 153 R HN 0.442 nan 8.270 nan 0.000 0.488 154 L N 4.282 125.630 121.223 0.209 0.000 2.513 154 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 154 L C -2.198 174.786 176.870 0.189 0.000 1.187 154 L CA -1.075 53.892 54.840 0.212 0.000 0.895 154 L CB 0.288 42.528 42.059 0.302 0.000 1.147 154 L HN 0.442 nan 8.230 nan 0.000 0.483 155 P HA 0.307 nan 4.420 nan 0.000 0.274 155 P C -2.642 174.328 177.300 -0.549 0.000 1.231 155 P CA -1.436 61.573 63.100 -0.151 0.000 0.790 155 P CB -0.079 31.563 31.700 -0.097 0.000 0.951 156 P HA 0.071 nan 4.420 nan 0.000 0.268 156 P C -1.824 175.180 177.300 -0.494 0.000 1.208 156 P CA -0.752 61.639 63.100 -1.182 0.000 0.777 156 P CB -0.739 30.555 31.700 -0.677 0.000 0.875 157 P HA 0.252 nan 4.420 nan 0.000 0.227 157 P C -0.787 176.583 177.300 0.117 0.000 1.801 157 P CA -0.564 62.386 63.100 -0.249 0.000 0.971 157 P CB -0.608 30.956 31.700 -0.227 0.000 1.653 158 F N -0.916 119.163 119.950 0.216 0.000 2.797 158 F HA -0.154 4.373 4.527 -0.000 0.000 0.273 158 F C -1.721 174.294 175.800 0.358 0.000 1.020 158 F CA -0.591 57.561 58.000 0.253 0.000 0.961 158 F CB -2.435 36.673 39.000 0.180 0.000 1.020 158 F HN 0.219 nan 8.300 nan 0.000 0.840 159 P HA 0.249 nan 4.420 nan 0.000 0.278 159 P C 0.007 177.375 177.300 0.113 0.000 1.238 159 P CA -0.483 62.723 63.100 0.176 0.000 0.794 159 P CB 1.733 33.489 31.700 0.092 0.000 0.955 160 L N 3.453 124.638 121.223 -0.062 0.000 2.513 160 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 160 L C 0.431 177.095 176.870 -0.344 0.000 1.187 160 L CA 0.895 55.355 54.840 -0.633 0.000 0.895 160 L CB -0.480 41.204 42.059 -0.624 0.000 1.147 160 L HN 0.308 nan 8.230 nan 0.000 0.483 161 K N 4.264 124.446 120.400 -0.363 0.000 2.185 161 K HA 0.537 4.857 4.320 -0.000 0.000 0.240 161 K C -0.981 175.505 176.600 -0.191 0.000 0.983 161 K CA -0.777 55.404 56.287 -0.177 0.000 0.873 161 K CB 1.666 34.105 32.500 -0.101 0.000 1.118 161 K HN 0.751 nan 8.250 nan 0.000 0.441 162 Q N -0.501 119.266 119.800 -0.056 0.000 2.421 162 Q HA 0.736 5.076 4.340 -0.000 0.000 0.280 162 Q C -1.622 174.460 176.000 0.137 0.000 1.085 162 Q CA -1.058 54.740 55.803 -0.008 0.000 0.807 162 Q CB 2.388 31.197 28.738 0.117 0.000 1.405 162 Q HN 0.308 nan 8.270 nan 0.000 0.419 163 V N 0.664 120.678 119.914 0.168 0.000 2.924 163 V HA 0.390 4.510 4.120 -0.000 0.000 0.300 163 V C -1.632 174.363 176.094 -0.165 0.000 1.227 163 V CA -0.717 61.622 62.300 0.066 0.000 0.954 163 V CB 2.318 34.130 31.823 -0.017 0.000 1.055 163 V HN 0.842 nan 8.190 nan 0.000 0.429 164 K N 4.435 124.471 120.400 -0.606 0.000 2.312 164 K HA 0.597 4.917 4.320 -0.000 0.000 0.287 164 K C -0.615 175.694 176.600 -0.483 0.000 1.062 164 K CA -0.295 55.367 56.287 -1.040 0.000 0.934 164 K CB 1.123 32.840 32.500 -1.305 0.000 1.027 164 K HN 0.765 nan 8.250 nan 0.000 0.478 165 V N 2.702 122.388 119.914 -0.379 0.000 2.459 165 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 165 V C -2.416 173.568 176.094 -0.183 0.000 1.029 165 V CA -2.551 59.621 62.300 -0.214 0.000 0.874 165 V CB 1.173 32.909 31.823 -0.144 0.000 0.985 165 V HN 0.702 nan 8.190 nan 0.000 0.438 166 P HA 0.358 nan 4.420 nan 0.000 0.271 166 P C -0.269 176.988 177.300 -0.072 0.000 1.220 166 P CA 0.015 63.061 63.100 -0.090 0.000 0.768 166 P CB 1.034 32.693 31.700 -0.068 0.000 0.848 167 I N 4.038 124.574 120.570 -0.056 0.000 2.474 167 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 167 I C 0.850 176.956 176.117 -0.018 0.000 1.048 167 I CA -0.345 60.931 61.300 -0.040 0.000 1.383 167 I CB 0.763 38.755 38.000 -0.014 0.000 1.412 167 I HN 0.279 nan 8.210 nan 0.000 0.531 168 M N 5.858 125.449 119.600 -0.014 0.000 2.253 168 M HA 0.317 4.797 4.480 -0.000 0.000 0.314 168 M C -0.566 175.727 176.300 -0.012 0.000 1.019 168 M CA -0.700 54.589 55.300 -0.018 0.000 0.932 168 M CB 1.461 34.048 32.600 -0.022 0.000 1.606 168 M HN 0.419 nan 8.290 nan 0.000 0.430 169 E N 2.889 123.075 120.200 -0.023 0.000 2.502 169 E HA -0.078 4.272 4.350 -0.000 0.000 0.261 169 E C 0.294 176.881 176.600 -0.021 0.000 0.974 169 E CA 0.413 56.814 56.400 0.001 0.000 0.936 169 E CB 0.418 30.114 29.700 -0.006 0.000 0.926 169 E HN 0.725 nan 8.360 nan 0.000 0.459 170 N N 2.102 120.836 118.700 0.058 0.000 2.037 170 N HA -0.262 4.478 4.740 -0.000 0.000 0.196 170 N C 1.613 177.159 175.510 0.061 0.000 1.034 170 N CA 2.227 55.315 53.050 0.063 0.000 0.861 170 N CB -0.571 37.973 38.487 0.094 0.000 1.039 170 N HN 0.683 nan 8.380 nan 0.000 0.427 171 H N -0.747 118.350 119.070 0.044 0.000 2.387 171 H HA 0.083 4.639 4.556 -0.000 0.000 0.299 171 H C 1.968 177.325 175.328 0.049 0.000 1.090 171 H CA 1.248 57.322 56.048 0.043 0.000 1.332 171 H CB -0.511 29.268 29.762 0.030 0.000 1.386 171 H HN 0.226 nan 8.280 nan 0.000 0.516 172 I N 0.031 120.212 120.570 -0.649 0.000 2.252 172 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 172 I C 2.612 178.667 176.117 -0.104 0.000 1.102 172 I CA 0.979 62.051 61.300 -0.379 0.000 1.385 172 I CB -0.391 37.382 38.000 -0.378 0.000 1.064 172 I HN 0.555 nan 8.210 nan 0.000 0.414 173 c N 1.002 119.569 118.600 -0.055 0.000 2.429 173 c HA -0.231 4.339 4.570 -0.000 0.000 0.277 173 c C 2.555 176.734 174.090 0.149 0.000 1.262 173 c CA 1.825 58.186 56.329 0.052 0.000 1.733 173 c CB -0.940 41.589 42.510 0.031 0.000 2.010 173 c HN 0.564 nan 8.230 nan 0.000 0.483 174 D N 0.211 120.683 120.400 0.121 0.000 2.123 174 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 174 D C 2.239 178.742 176.300 0.339 0.000 0.992 174 D CA 1.883 56.012 54.000 0.216 0.000 0.833 174 D CB -0.155 40.755 40.800 0.185 0.000 0.954 174 D HN 0.552 nan 8.370 nan 0.000 0.455 175 A N 0.567 123.499 122.820 0.187 0.000 1.877 175 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 175 A C 2.107 179.798 177.584 0.179 0.000 1.186 175 A CA 1.493 53.622 52.037 0.153 0.000 0.620 175 A CB -0.480 18.552 19.000 0.054 0.000 0.822 175 A HN 0.067 nan 8.150 nan 0.000 0.443 176 K N -0.820 119.653 120.400 0.121 0.000 2.059 176 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 176 K C 1.659 178.282 176.600 0.039 0.000 1.050 176 K CA 1.780 58.100 56.287 0.055 0.000 0.927 176 K CB -0.850 31.662 32.500 0.019 0.000 0.714 176 K HN 0.664 nan 8.250 nan 0.000 0.447 177 Y N 0.328 120.651 120.300 0.037 0.000 2.574 177 Y HA -0.142 4.408 4.550 -0.000 0.000 0.294 177 Y C 1.889 177.735 175.900 -0.090 0.000 1.142 177 Y CA 1.177 59.261 58.100 -0.026 0.000 1.314 177 Y CB -0.185 38.249 38.460 -0.043 0.000 0.991 177 Y HN 0.294 nan 8.280 nan 0.000 0.555 178 H N -1.356 117.780 119.070 0.111 0.000 2.562 178 H HA 0.185 4.741 4.556 0.000 0.000 0.267 178 H C 0.203 175.535 175.328 0.006 0.000 0.959 178 H CA 0.003 56.091 56.048 0.067 0.000 1.204 178 H CB 0.029 29.832 29.762 0.068 0.000 1.430 178 H HN 0.037 nan 8.280 nan 0.000 0.545 179 L N 0.533 121.800 121.223 0.073 0.000 2.462 179 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 179 L C 1.264 178.100 176.870 -0.057 0.000 1.166 179 L CA 0.404 55.244 54.840 0.001 0.000 0.880 179 L CB 0.516 42.562 42.059 -0.021 0.000 1.142 179 L HN 0.491 nan 8.230 nan 0.000 0.473 180 G N 2.442 111.197 108.800 -0.074 0.000 2.153 180 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.252 180 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.252 180 G C 0.100 174.891 174.900 -0.182 0.000 0.994 180 G CA 0.138 45.162 45.100 -0.127 0.000 0.698 180 G HN 0.984 nan 8.290 nan 0.000 0.521 181 A N -1.383 121.346 122.820 -0.151 0.000 2.380 181 A HA 0.821 5.141 4.320 -0.000 0.000 0.315 181 A C 0.339 177.841 177.584 -0.137 0.000 1.101 181 A CA -0.477 51.467 52.037 -0.154 0.000 0.771 181 A CB 0.832 19.792 19.000 -0.068 0.000 1.287 181 A HN 0.419 nan 8.150 nan 0.000 0.436 182 Y N 0.748 121.065 120.300 0.029 0.000 2.519 182 Y HA 0.027 4.577 4.550 -0.000 0.000 0.287 182 Y C 1.491 177.425 175.900 0.057 0.000 1.128 182 Y CA 0.871 58.994 58.100 0.039 0.000 1.282 182 Y CB -0.298 38.177 38.460 0.025 0.000 1.027 182 Y HN 0.549 nan 8.280 nan 0.000 0.551 183 T N 1.183 115.845 114.554 0.179 0.000 2.934 183 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 183 T C 0.927 175.774 174.700 0.245 0.000 1.042 183 T CA 0.222 62.413 62.100 0.153 0.000 1.145 183 T CB 0.384 69.272 68.868 0.033 0.000 0.982 183 T HN 0.457 nan 8.240 nan 0.000 0.544 184 G N 2.238 111.161 108.800 0.204 0.000 2.414 184 G HA2 0.021 3.981 3.960 -0.000 0.000 0.236 184 G HA3 0.021 3.981 3.960 -0.000 0.000 0.236 184 G C 0.836 175.859 174.900 0.205 0.000 1.293 184 G CA -0.624 44.583 45.100 0.177 0.000 0.869 184 G HN 0.725 nan 8.290 nan 0.000 0.556 185 D N 0.822 121.262 120.400 0.065 0.000 2.190 185 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 185 D C 1.975 178.180 176.300 -0.158 0.000 0.992 185 D CA 1.590 55.494 54.000 -0.160 0.000 0.854 185 D CB 0.163 40.905 40.800 -0.097 0.000 0.936 185 D HN 0.667 nan 8.370 nan 0.000 0.462 186 D N 0.139 120.529 120.400 -0.016 0.000 2.333 186 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 186 D C 0.749 177.082 176.300 0.055 0.000 0.984 186 D CA 0.035 54.039 54.000 0.006 0.000 0.873 186 D CB -0.055 40.755 40.800 0.017 0.000 0.935 186 D HN -0.015 nan 8.370 nan 0.000 0.521 187 V N 2.195 122.181 119.914 0.120 0.000 2.439 187 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 187 V C 0.880 177.119 176.094 0.242 0.000 1.040 187 V CA -0.475 61.921 62.300 0.160 0.000 1.002 187 V CB 0.699 32.620 31.823 0.164 0.000 1.000 187 V HN 0.026 nan 8.190 nan 0.000 0.477 188 R N 4.134 124.729 120.500 0.159 0.000 2.298 188 R HA 0.380 4.720 4.340 -0.000 0.000 0.310 188 R C 0.627 177.013 176.300 0.143 0.000 1.068 188 R CA -0.018 56.185 56.100 0.171 0.000 0.957 188 R CB 1.087 31.450 30.300 0.105 0.000 1.003 188 R HN 0.679 nan 8.270 nan 0.000 0.454 189 I N 1.919 122.586 120.570 0.161 0.000 2.729 189 I HA -0.034 4.136 4.170 -0.000 0.000 0.256 189 I C 0.510 176.674 176.117 0.078 0.000 1.115 189 I CA 0.597 61.945 61.300 0.079 0.000 1.446 189 I CB 0.335 38.339 38.000 0.007 0.000 1.176 189 I HN 0.147 nan 8.210 nan 0.000 0.446 190 V N 3.825 123.765 119.914 0.043 0.000 2.353 190 V HA 0.228 4.348 4.120 -0.000 0.000 0.264 190 V C 0.407 176.530 176.094 0.048 0.000 1.049 190 V CA -0.373 61.932 62.300 0.008 0.000 0.896 190 V CB 0.264 32.053 31.823 -0.058 0.000 1.025 190 V HN 0.216 nan 8.190 nan 0.000 0.475 191 R N 2.467 122.997 120.500 0.050 0.000 2.541 191 R HA 0.275 4.615 4.340 -0.000 0.000 0.263 191 R C 0.376 176.678 176.300 0.004 0.000 1.112 191 R CA -0.821 55.294 56.100 0.025 0.000 1.170 191 R CB 0.612 30.912 30.300 0.000 0.000 1.167 191 R HN 0.521 nan 8.270 nan 0.000 0.582 192 D N 0.619 121.014 120.400 -0.009 0.000 2.317 192 D HA -0.111 4.529 4.640 -0.000 0.000 0.211 192 D C 0.726 176.980 176.300 -0.076 0.000 0.966 192 D CA 1.091 55.105 54.000 0.023 0.000 0.876 192 D CB -0.059 40.804 40.800 0.106 0.000 0.927 192 D HN 0.505 nan 8.370 nan 0.000 0.519 193 D N -0.437 119.737 120.400 -0.377 0.000 2.336 193 D HA -0.024 4.616 4.640 -0.000 0.000 0.228 193 D C 0.379 176.585 176.300 -0.156 0.000 1.120 193 D CA -0.004 53.592 54.000 -0.673 0.000 0.839 193 D CB -0.155 39.877 40.800 -1.280 0.000 0.932 193 D HN 0.148 nan 8.370 nan 0.000 0.509 194 M N 0.203 119.780 119.600 -0.039 0.000 2.716 194 M HA 0.525 5.005 4.480 -0.000 0.000 0.307 194 M C -0.972 175.361 176.300 0.055 0.000 1.223 194 M CA -1.111 54.214 55.300 0.041 0.000 0.871 194 M CB 3.340 35.970 32.600 0.051 0.000 1.739 194 M HN -0.072 nan 8.290 nan 0.000 0.475 195 L N 0.189 121.455 121.223 0.072 0.000 2.422 195 L HA 0.716 5.056 4.340 -0.000 0.000 0.264 195 L C -1.864 175.055 176.870 0.081 0.000 0.984 195 L CA -0.434 54.444 54.840 0.064 0.000 0.819 195 L CB 2.002 44.084 42.059 0.039 0.000 1.330 195 L HN 0.837 nan 8.230 nan 0.000 0.410 196 c N 3.672 122.297 118.600 0.042 0.000 2.411 196 c HA 1.013 5.583 4.570 -0.000 0.000 0.330 196 c C 0.144 174.255 174.090 0.036 0.000 1.224 196 c CA -0.227 56.134 56.329 0.053 0.000 1.770 196 c CB 0.817 43.334 42.510 0.011 0.000 2.297 196 c HN 0.944 nan 8.230 nan 0.000 0.507 197 A N 2.060 124.936 122.820 0.094 0.000 2.605 197 A HA 0.932 5.252 4.320 -0.000 0.000 0.294 197 A C -0.425 177.204 177.584 0.074 0.000 1.062 197 A CA 0.388 52.439 52.037 0.023 0.000 0.682 197 A CB 0.906 19.822 19.000 -0.139 0.000 1.278 197 A HN 2.562 nan 8.150 nan 0.000 0.410 198 G N 0.773 109.573 108.800 0.001 0.000 2.479 198 G HA2 0.478 4.438 3.960 -0.000 0.000 0.686 198 G HA3 0.478 4.438 3.960 -0.000 0.000 0.686 198 G C -0.963 173.923 174.900 -0.024 0.000 1.295 198 G CA 0.315 45.410 45.100 -0.008 0.000 0.922 198 G HN 2.519 nan 8.290 nan 0.000 0.582 199 N N -3.340 115.339 118.700 -0.034 0.000 3.506 199 N HA 0.640 5.380 4.740 -0.000 0.000 0.331 199 N C 1.012 176.498 175.510 -0.039 0.000 1.631 199 N CA 0.556 53.583 53.050 -0.039 0.000 0.786 199 N CB 0.074 38.535 38.487 -0.042 0.000 2.023 199 N HN 1.197 nan 8.380 nan 0.000 0.621 200 T N -2.959 111.571 114.554 -0.040 0.000 3.163 200 T HA 0.209 4.559 4.350 -0.000 0.000 0.260 200 T C 0.732 175.414 174.700 -0.029 0.000 1.156 200 T CA 0.641 62.719 62.100 -0.037 0.000 1.072 200 T CB -0.314 68.532 68.868 -0.037 0.000 0.937 200 T HN 0.513 nan 8.240 nan 0.000 0.528 201 R N -0.146 120.336 120.500 -0.030 0.000 2.435 201 R HA 0.337 4.677 4.340 -0.000 0.000 0.221 201 R C 0.123 176.406 176.300 -0.028 0.000 0.885 201 R CA -0.174 55.910 56.100 -0.026 0.000 1.018 201 R CB 0.798 31.082 30.300 -0.027 0.000 1.259 201 R HN 0.229 nan 8.270 nan 0.000 0.597 202 R N 0.894 121.372 120.500 -0.036 0.000 2.532 202 R HA 0.395 4.735 4.340 -0.000 0.000 0.297 202 R C -1.595 174.687 176.300 -0.030 0.000 0.984 202 R CA -0.658 55.417 56.100 -0.043 0.000 0.884 202 R CB 1.858 32.113 30.300 -0.075 0.000 1.182 202 R HN -0.141 nan 8.270 nan 0.000 0.442 203 D N 0.497 120.888 120.400 -0.016 0.000 2.755 203 D HA 0.132 4.772 4.640 -0.000 0.000 0.277 203 D C -0.873 175.433 176.300 0.010 0.000 1.261 203 D CA -0.296 53.706 54.000 0.004 0.000 0.759 203 D CB 1.628 42.421 40.800 -0.011 0.000 1.279 203 D HN 0.400 nan 8.370 nan 0.000 0.420 204 S N -0.300 115.409 115.700 0.015 0.000 2.686 204 S HA 0.815 5.285 4.470 -0.000 0.000 0.270 204 S C 0.065 174.658 174.600 -0.012 0.000 1.194 204 S CA -0.460 57.740 58.200 -0.000 0.000 0.990 204 S CB 1.557 64.742 63.200 -0.024 0.000 1.029 204 S HN 0.757 nan 8.310 nan 0.000 0.560 205 c N -0.623 117.983 118.600 0.011 0.000 3.284 205 c HA 0.469 5.039 4.570 -0.000 0.000 0.348 205 c C -0.998 173.135 174.090 0.072 0.000 1.448 205 c CA -0.571 55.777 56.329 0.032 0.000 1.223 205 c CB 0.981 43.515 42.510 0.040 0.000 1.588 205 c HN 1.114 nan 8.230 nan 0.000 0.451 206 Q N 0.776 120.629 119.800 0.089 0.000 2.308 206 Q HA 0.362 4.702 4.340 -0.000 0.000 0.313 206 Q C 1.120 177.220 176.000 0.166 0.000 1.075 206 Q CA 2.039 57.918 55.803 0.127 0.000 0.995 206 Q CB 0.083 28.893 28.738 0.119 0.000 1.107 206 Q HN 1.842 nan 8.270 nan 0.000 0.380 207 G N 3.806 112.729 108.800 0.203 0.000 2.234 207 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 207 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 207 G C 0.403 175.493 174.900 0.316 0.000 0.997 207 G CA 0.232 45.505 45.100 0.289 0.000 0.623 207 G HN 0.743 nan 8.290 nan 0.000 0.514 208 D N 1.120 121.637 120.400 0.195 0.000 2.333 208 D HA 0.185 4.825 4.640 -0.000 0.000 0.208 208 D C 1.387 177.756 176.300 0.115 0.000 0.984 208 D CA 0.773 54.859 54.000 0.143 0.000 0.873 208 D CB 0.073 40.916 40.800 0.070 0.000 0.935 208 D HN 0.394 nan 8.370 nan 0.000 0.521 209 S N -0.462 115.313 115.700 0.125 0.000 2.558 209 S HA 0.300 4.770 4.470 -0.000 0.000 0.291 209 S C 1.584 176.204 174.600 0.033 0.000 1.306 209 S CA 0.716 58.989 58.200 0.121 0.000 1.056 209 S CB 1.020 64.384 63.200 0.272 0.000 0.836 209 S HN 0.459 nan 8.310 nan 0.000 0.504 210 G N 1.920 110.733 108.800 0.021 0.000 2.241 210 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 210 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 210 G C 0.432 175.355 174.900 0.038 0.000 0.998 210 G CA -0.039 45.051 45.100 -0.017 0.000 0.621 210 G HN 1.130 nan 8.290 nan 0.000 0.519 211 G N 0.717 109.558 108.800 0.068 0.000 2.616 211 G HA2 0.617 4.577 3.960 -0.000 0.000 0.268 211 G HA3 0.617 4.577 3.960 -0.000 0.000 0.268 211 G C -2.212 172.742 174.900 0.090 0.000 1.213 211 G CA -0.376 44.774 45.100 0.084 0.000 0.926 211 G HN 0.330 nan 8.290 nan 0.000 0.523 212 P HA 0.261 nan 4.420 nan 0.000 0.290 212 P C -1.006 176.295 177.300 0.002 0.000 1.276 212 P CA -0.499 62.633 63.100 0.054 0.000 0.808 212 P CB 1.895 33.667 31.700 0.122 0.000 0.966 213 L N 5.863 127.060 121.223 -0.044 0.000 2.276 213 L HA 0.392 4.732 4.340 -0.000 0.000 0.286 213 L C -0.553 176.218 176.870 -0.164 0.000 1.024 213 L CA -0.705 54.030 54.840 -0.175 0.000 0.826 213 L CB 0.999 42.784 42.059 -0.456 0.000 1.211 213 L HN 0.206 nan 8.230 nan 0.000 0.422 214 V N 2.071 121.946 119.914 -0.065 0.000 2.628 214 V HA 0.762 4.882 4.120 -0.000 0.000 0.306 214 V C -0.384 175.914 176.094 0.340 0.000 1.045 214 V CA -0.634 61.724 62.300 0.097 0.000 0.905 214 V CB 1.215 33.142 31.823 0.173 0.000 0.997 214 V HN 0.834 nan 8.190 nan 0.000 0.436 215 c N 3.510 122.349 118.600 0.398 0.000 2.563 215 c HA 0.577 5.147 4.570 -0.000 0.000 0.314 215 c C 0.055 174.401 174.090 0.427 0.000 1.199 215 c CA -0.828 55.779 56.329 0.464 0.000 1.564 215 c CB 1.498 44.172 42.510 0.272 0.000 2.173 215 c HN 1.024 nan 8.230 nan 0.000 0.485 216 K N 2.081 122.535 120.400 0.091 0.000 2.250 216 K HA 0.508 4.828 4.320 -0.000 0.000 0.280 216 K C -1.116 175.401 176.600 -0.139 0.000 1.098 216 K CA -0.025 56.008 56.287 -0.423 0.000 0.916 216 K CB 0.433 32.345 32.500 -0.980 0.000 1.209 216 K HN 0.578 nan 8.250 nan 0.000 0.461 217 V N 4.847 124.725 119.914 -0.060 0.000 2.357 217 V HA 0.079 4.199 4.120 -0.000 0.000 0.284 217 V C 0.162 176.221 176.094 -0.059 0.000 1.018 217 V CA -0.807 61.480 62.300 -0.022 0.000 0.841 217 V CB 0.949 32.788 31.823 0.026 0.000 0.991 217 V HN 0.949 nan 8.190 nan 0.000 0.437 218 N N 4.321 122.984 118.700 -0.063 0.000 2.705 218 N HA -0.215 4.525 4.740 -0.000 0.000 0.255 218 N C 1.110 176.573 175.510 -0.078 0.000 1.008 218 N CA 1.753 54.768 53.050 -0.059 0.000 0.742 218 N CB -0.989 37.474 38.487 -0.041 0.000 0.906 218 N HN 1.490 nan 8.380 nan 0.000 0.541 219 G N -2.241 106.483 108.800 -0.126 0.000 2.245 219 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 219 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 219 G C 0.332 175.112 174.900 -0.199 0.000 0.985 219 G CA 0.823 45.830 45.100 -0.155 0.000 0.625 219 G HN 0.751 nan 8.290 nan 0.000 0.536 220 T N 0.143 114.601 114.554 -0.159 0.000 2.895 220 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 220 T C -0.359 174.269 174.700 -0.120 0.000 1.014 220 T CA -0.340 61.705 62.100 -0.092 0.000 1.037 220 T CB 1.196 70.071 68.868 0.012 0.000 1.006 220 T HN 0.296 nan 8.240 nan 0.000 0.468 221 W N 2.891 124.263 121.300 0.120 0.000 2.335 221 W HA 0.543 5.203 4.660 0.000 0.000 0.306 221 W C -0.415 176.117 176.519 0.021 0.000 1.216 221 W CA -0.762 56.657 57.345 0.124 0.000 1.237 221 W CB 0.355 29.941 29.460 0.210 0.000 1.243 221 W HN 0.270 nan 8.180 nan 0.000 0.493 222 L N 2.920 124.335 121.223 0.320 0.000 2.346 222 L HA 0.325 4.665 4.340 -0.000 0.000 0.276 222 L C 0.210 177.146 176.870 0.109 0.000 1.006 222 L CA -1.184 53.781 54.840 0.208 0.000 0.817 222 L CB 1.725 43.982 42.059 0.331 0.000 1.272 222 L HN 0.343 nan 8.230 nan 0.000 0.421 223 Q N 1.822 121.612 119.800 -0.017 0.000 2.348 223 Q HA 0.210 4.550 4.340 -0.000 0.000 0.251 223 Q C 0.640 176.569 176.000 -0.118 0.000 1.113 223 Q CA -0.013 55.733 55.803 -0.096 0.000 0.902 223 Q CB 1.328 29.992 28.738 -0.123 0.000 1.333 223 Q HN 0.866 nan 8.270 nan 0.000 0.457 224 A N 3.538 126.132 122.820 -0.377 0.000 1.897 224 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 224 A C 0.873 178.273 177.584 -0.306 0.000 1.181 224 A CA 1.241 52.840 52.037 -0.731 0.000 0.620 224 A CB 0.050 18.135 19.000 -1.524 0.000 0.821 224 A HN 0.724 nan 8.150 nan 0.000 0.443 225 G N -2.378 106.284 108.800 -0.229 0.000 2.680 225 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 225 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 225 G C -1.603 173.348 174.900 0.085 0.000 1.355 225 G CA -0.310 44.761 45.100 -0.049 0.000 0.903 225 G HN 0.301 nan 8.290 nan 0.000 0.474 226 V N 0.686 120.715 119.914 0.191 0.000 2.448 226 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 226 V C 0.356 176.582 176.094 0.220 0.000 1.025 226 V CA -0.728 61.679 62.300 0.178 0.000 0.859 226 V CB 1.582 33.465 31.823 0.100 0.000 0.988 226 V HN 0.616 nan 8.190 nan 0.000 0.431 227 V N 4.273 124.296 119.914 0.181 0.000 2.539 227 V HA 0.006 4.126 4.120 -0.000 0.000 0.300 227 V C 1.158 177.251 176.094 -0.003 0.000 1.019 227 V CA 1.433 63.695 62.300 -0.063 0.000 1.160 227 V CB 0.614 32.427 31.823 -0.017 0.000 0.901 227 V HN 1.094 nan 8.190 nan 0.000 0.481 228 S N 5.030 120.667 115.700 -0.106 0.000 3.142 228 S HA 0.363 4.833 4.470 -0.000 0.000 0.223 228 S C 0.025 174.721 174.600 0.159 0.000 0.939 228 S CA 0.256 58.537 58.200 0.134 0.000 0.826 228 S CB 0.525 63.846 63.200 0.201 0.000 0.823 228 S HN 0.912 nan 8.310 nan 0.000 0.612 229 W N -0.240 120.941 121.300 -0.199 0.000 2.760 229 W HA 0.591 5.251 4.660 -0.000 0.000 0.430 229 W C -0.497 175.942 176.519 -0.133 0.000 1.072 229 W CA -0.317 56.920 57.345 -0.181 0.000 1.181 229 W CB 0.197 29.544 29.460 -0.188 0.000 1.466 229 W HN 0.686 nan 8.180 nan 0.000 0.597 230 G N 0.081 108.888 108.800 0.012 0.000 2.316 230 G HA2 0.305 4.265 3.960 -0.000 0.000 0.296 230 G HA3 0.305 4.265 3.960 -0.000 0.000 0.296 230 G C -2.150 172.884 174.900 0.223 0.000 1.399 230 G CA -1.046 43.945 45.100 -0.183 0.000 0.833 230 G HN 0.457 nan 8.290 nan 0.000 0.565 231 E N 0.760 121.093 120.200 0.221 0.000 1.996 231 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 231 E C 0.968 177.597 176.600 0.048 0.000 1.092 231 E CA 0.703 57.201 56.400 0.163 0.000 0.862 231 E CB 0.858 30.631 29.700 0.121 0.000 1.066 231 E HN 1.496 nan 8.360 nan 0.000 0.396 232 G N 2.436 111.271 108.800 0.057 0.000 2.641 232 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 232 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 232 G C -0.354 174.551 174.900 0.007 0.000 1.315 232 G CA -0.303 44.813 45.100 0.026 0.000 0.907 232 G HN 0.638 nan 8.290 nan 0.000 0.572 233 c N -0.421 118.178 118.600 -0.002 0.000 2.441 233 c HA 0.849 5.419 4.570 -0.000 0.000 0.318 233 c C 1.153 175.232 174.090 -0.019 0.000 1.222 233 c CA 0.605 56.928 56.329 -0.011 0.000 1.474 233 c CB 0.364 42.876 42.510 0.004 0.000 2.125 233 c HN 2.674 nan 8.230 nan 0.000 0.479 234 A N 2.212 125.014 122.820 -0.030 0.000 2.832 234 A HA -0.168 4.152 4.320 -0.000 0.000 0.280 234 A C 0.220 177.779 177.584 -0.042 0.000 1.464 234 A CA 0.896 52.913 52.037 -0.033 0.000 0.804 234 A CB -1.545 17.442 19.000 -0.022 0.000 1.020 234 A HN 0.853 nan 8.150 nan 0.000 0.563 235 Q N -0.930 118.836 119.800 -0.057 0.000 2.230 235 Q HA 0.467 4.807 4.340 -0.000 0.000 0.248 235 Q C -2.491 173.453 176.000 -0.094 0.000 0.915 235 Q CA -2.084 53.678 55.803 -0.069 0.000 0.900 235 Q CB 0.208 28.901 28.738 -0.075 0.000 1.229 235 Q HN 0.368 nan 8.270 nan 0.000 0.439 236 P HA -0.043 nan 4.420 nan 0.000 0.261 236 P C -0.249 176.970 177.300 -0.135 0.000 1.183 236 P CA 0.434 63.479 63.100 -0.091 0.000 0.761 236 P CB 0.318 31.974 31.700 -0.073 0.000 0.785 237 N N 1.547 120.165 118.700 -0.137 0.000 2.782 237 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 237 N C -0.548 174.750 175.510 -0.353 0.000 1.101 237 N CA 0.826 53.767 53.050 -0.182 0.000 0.764 237 N CB -0.801 37.593 38.487 -0.156 0.000 1.122 237 N HN 0.483 nan 8.380 nan 0.000 0.561 238 R N -0.549 119.747 120.500 -0.340 0.000 2.644 238 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 238 R C -2.526 173.676 176.300 -0.165 0.000 1.687 238 R CA -1.303 54.483 56.100 -0.523 0.000 1.655 238 R CB 0.886 30.906 30.300 -0.467 0.000 1.285 238 R HN 0.076 nan 8.270 nan 0.000 0.643 239 P HA -0.001 nan 4.420 nan 0.000 0.269 239 P C 0.667 177.976 177.300 0.016 0.000 1.217 239 P CA 0.067 63.181 63.100 0.023 0.000 0.783 239 P CB 0.649 32.381 31.700 0.054 0.000 0.898 240 G N 1.477 110.266 108.800 -0.019 0.000 2.491 240 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 240 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 240 G C -0.508 174.257 174.900 -0.226 0.000 1.266 240 G CA -0.320 44.689 45.100 -0.152 0.000 0.844 240 G HN 0.347 nan 8.290 nan 0.000 0.571 241 I N 1.062 121.295 120.570 -0.561 0.000 2.441 241 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 241 I C -0.975 174.824 176.117 -0.530 0.000 0.994 241 I CA -0.898 60.074 61.300 -0.547 0.000 1.144 241 I CB 1.466 38.828 38.000 -1.063 0.000 1.314 241 I HN 0.355 nan 8.210 nan 0.000 0.445 242 Y N 1.994 122.204 120.300 -0.151 0.000 2.499 242 Y HA 0.356 4.906 4.550 -0.000 0.000 0.347 242 Y C 0.753 176.654 175.900 0.002 0.000 0.987 242 Y CA -0.917 57.152 58.100 -0.052 0.000 1.044 242 Y CB 1.641 40.065 38.460 -0.060 0.000 1.245 242 Y HN 0.435 nan 8.280 nan 0.000 0.461 243 T N 2.933 117.600 114.554 0.187 0.000 2.902 243 T HA 0.077 4.427 4.350 -0.000 0.000 0.301 243 T C 0.226 175.035 174.700 0.182 0.000 1.012 243 T CA -0.301 61.900 62.100 0.167 0.000 1.151 243 T CB 0.045 68.986 68.868 0.122 0.000 0.946 243 T HN 0.428 nan 8.240 nan 0.000 0.542 244 R N 3.607 124.215 120.500 0.180 0.000 2.248 244 R HA 0.216 4.556 4.340 -0.000 0.000 0.337 244 R C 0.969 177.425 176.300 0.260 0.000 1.085 244 R CA -0.329 55.879 56.100 0.179 0.000 0.934 244 R CB 0.050 30.446 30.300 0.160 0.000 1.034 244 R HN 0.527 nan 8.270 nan 0.000 0.465 245 V N 3.404 123.446 119.914 0.214 0.000 2.332 245 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 245 V C 2.427 178.673 176.094 0.255 0.000 1.055 245 V CA 2.416 64.862 62.300 0.242 0.000 1.038 245 V CB -0.803 31.114 31.823 0.157 0.000 0.651 245 V HN 0.980 nan 8.190 nan 0.000 0.450 246 T N -1.706 112.991 114.554 0.238 0.000 2.721 246 T HA -0.376 3.974 4.350 -0.000 0.000 0.268 246 T C 1.826 176.603 174.700 0.127 0.000 1.038 246 T CA 2.212 64.422 62.100 0.184 0.000 1.145 246 T CB -0.790 68.185 68.868 0.178 0.000 0.858 246 T HN 0.502 nan 8.240 nan 0.000 0.459 247 Y N 1.209 121.498 120.300 -0.017 0.000 2.403 247 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 247 Y C 1.095 176.762 175.900 -0.388 0.000 1.143 247 Y CA 0.731 58.682 58.100 -0.249 0.000 1.257 247 Y CB -0.138 38.071 38.460 -0.417 0.000 0.984 247 Y HN 0.321 nan 8.280 nan 0.000 0.550 248 Y N -1.597 118.864 120.300 0.268 0.000 2.612 248 Y HA 0.176 4.726 4.550 0.000 0.000 0.250 248 Y C 1.491 177.524 175.900 0.221 0.000 1.175 248 Y CA -0.558 57.711 58.100 0.282 0.000 1.205 248 Y CB -0.184 38.448 38.460 0.287 0.000 1.201 248 Y HN -0.019 nan 8.280 nan 0.000 0.532 249 L N -0.235 121.098 121.223 0.183 0.000 1.997 249 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 249 L C 1.725 178.590 176.870 -0.009 0.000 1.074 249 L CA 1.744 56.581 54.840 -0.005 0.000 0.763 249 L CB -0.263 41.820 42.059 0.041 0.000 0.890 249 L HN 0.188 nan 8.230 nan 0.000 0.434 250 D N -1.154 119.333 120.400 0.145 0.000 2.123 250 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 250 D C 1.670 178.113 176.300 0.239 0.000 0.992 250 D CA 1.244 55.355 54.000 0.186 0.000 0.833 250 D CB -0.300 40.588 40.800 0.146 0.000 0.954 250 D HN 0.457 nan 8.370 nan 0.000 0.455 251 W N 1.084 122.476 121.300 0.154 0.000 2.418 251 W HA 0.000 4.660 4.660 -0.000 0.000 0.292 251 W C 1.981 178.629 176.519 0.215 0.000 1.213 251 W CA 0.825 58.293 57.345 0.204 0.000 1.283 251 W CB -0.252 29.412 29.460 0.340 0.000 1.119 251 W HN -0.123 nan 8.180 nan 0.000 0.542 252 I N -0.083 120.603 120.570 0.193 0.000 2.179 252 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 252 I C 2.293 178.273 176.117 -0.229 0.000 1.088 252 I CA 1.353 62.582 61.300 -0.119 0.000 1.357 252 I CB -0.800 37.138 38.000 -0.104 0.000 1.051 252 I HN -0.000 nan 8.210 nan 0.000 0.409 253 H N -0.643 118.389 119.070 -0.062 0.000 2.521 253 H HA -0.146 4.410 4.556 -0.000 0.000 0.286 253 H C 1.966 177.170 175.328 -0.207 0.000 1.034 253 H CA 1.013 56.984 56.048 -0.127 0.000 1.278 253 H CB -0.604 29.127 29.762 -0.052 0.000 1.386 253 H HN 0.456 nan 8.280 nan 0.000 0.567 254 H N -0.579 118.346 119.070 -0.243 0.000 2.546 254 H HA -0.103 4.453 4.556 -0.000 0.000 0.277 254 H C 0.614 175.511 175.328 -0.719 0.000 1.004 254 H CA 0.997 56.764 56.048 -0.468 0.000 1.231 254 H CB 0.328 29.732 29.762 -0.597 0.000 1.382 254 H HN 0.322 nan 8.280 nan 0.000 0.580 255 Y N -0.952 119.038 120.300 -0.517 0.000 2.652 255 Y HA 0.184 4.734 4.550 -0.000 0.000 0.275 255 Y C 0.737 176.087 175.900 -0.916 0.000 1.133 255 Y CA -0.032 57.650 58.100 -0.697 0.000 1.246 255 Y CB 0.990 38.945 38.460 -0.841 0.000 1.334 255 Y HN -0.139 nan 8.280 nan 0.000 0.493 256 V N 3.418 122.890 119.914 -0.736 0.000 2.347 256 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 256 V C -2.290 173.572 176.094 -0.386 0.000 1.021 256 V CA -2.264 59.501 62.300 -0.892 0.000 0.847 256 V CB 0.929 32.264 31.823 -0.813 0.000 0.990 256 V HN -0.052 nan 8.190 nan 0.000 0.444 257 P HA 0.542 nan 4.420 nan 0.000 0.268 257 P C -0.117 177.197 177.300 0.023 0.000 1.208 257 P CA 0.289 63.331 63.100 -0.097 0.000 0.777 257 P CB 0.454 32.161 31.700 0.011 0.000 0.875 258 K N 0.000 120.410 120.400 0.016 0.000 2.780 258 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 258 K CA 0.000 nan 56.287 nan 0.000 0.838 258 K CB 0.000 nan 32.500 nan 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543