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 3a2n_1_A DATA FIRST_RESID 10 DATA SEQUENCE RRAPVLGSSM AYRETGAQDA PVVLFLHGNP TSSHIWRNIL PLVSPVAHCI DATA SEQUENCE APDLIGFGQS GKPDIAYRFF DHVRYLDAFI EQRGVTSAYL VAQDWGTALA DATA SEQUENCE FHLAARRPDF VRGLAFMEFI RPMPTWQDFH HTEVAEEQDH AEAARAVFRK DATA SEQUENCE FRTPGEGEAM ILEANAFVER VLPGGIVRKL GDEEMAPYRT PFPTPESRRP DATA SEQUENCE VLAFPRELPI AGEPADVYEA LQSAHAALAA SSYPKLLFTG EPGALVSPEF DATA SEQUENCE AERFAASLTR CALIRLGAGL HYLQEDHADA IGRSVAGWIA GIEAVRPQ 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.153 176.300 -0.244 0.000 0.893 10 R CA 0.000 55.850 56.100 -0.417 0.000 0.921 10 R CB 0.000 29.743 30.300 -0.929 0.000 0.687 11 R N 0.555 121.072 120.500 0.029 0.000 2.621 11 R HA 0.873 5.236 4.340 0.038 0.000 0.284 11 R C -1.641 174.907 176.300 0.414 0.000 0.998 11 R CA -0.656 55.596 56.100 0.253 0.000 0.895 11 R CB 2.129 32.515 30.300 0.144 0.000 1.195 11 R HN 0.715 nan 8.270 nan 0.000 0.450 12 A N 5.157 128.261 122.820 0.473 0.000 2.343 12 A HA 0.599 4.942 4.320 0.038 0.000 0.316 12 A C -2.557 175.170 177.584 0.237 0.000 1.104 12 A CA -1.920 50.313 52.037 0.327 0.000 0.768 12 A CB 1.278 20.433 19.000 0.258 0.000 1.213 12 A HN 0.518 nan 8.150 nan 0.000 0.456 13 P HA 0.313 nan 4.420 nan 0.000 0.271 13 P C -0.762 176.611 177.300 0.122 0.000 1.226 13 P CA 0.129 63.305 63.100 0.126 0.000 0.765 13 P CB 1.055 32.804 31.700 0.082 0.000 0.835 14 V N 5.702 125.704 119.914 0.148 0.000 2.569 14 V HA 0.141 4.284 4.120 0.038 0.000 0.301 14 V C 0.878 177.022 176.094 0.084 0.000 1.044 14 V CA -0.801 61.579 62.300 0.134 0.000 0.874 14 V CB 1.357 33.334 31.823 0.257 0.000 1.002 14 V HN 0.471 nan 8.190 nan 0.000 0.424 15 L N 4.823 126.022 121.223 -0.040 0.000 3.829 15 L HA -0.291 4.072 4.340 0.038 0.000 0.440 15 L C 1.464 178.334 176.870 0.001 0.000 1.192 15 L CA 0.924 55.700 54.840 -0.106 0.000 0.848 15 L CB -1.625 40.198 42.059 -0.392 0.000 1.744 15 L HN 1.240 nan 8.230 nan 0.000 0.920 16 G N -1.928 106.893 108.800 0.035 0.000 2.179 16 G HA2 -0.325 3.658 3.960 0.038 0.000 0.260 16 G HA3 -0.325 3.658 3.960 0.038 0.000 0.260 16 G C 0.327 175.278 174.900 0.085 0.000 0.977 16 G CA 0.668 45.798 45.100 0.050 0.000 0.641 16 G HN 0.669 nan 8.290 nan 0.000 0.533 17 S N -1.142 114.639 115.700 0.136 0.000 2.993 17 S HA 0.896 5.389 4.470 0.038 0.000 0.281 17 S C 0.217 174.912 174.600 0.158 0.000 1.033 17 S CA 0.971 59.262 58.200 0.151 0.000 0.950 17 S CB 1.530 64.846 63.200 0.193 0.000 1.349 17 S HN 1.803 nan 8.310 nan 0.000 0.652 18 S N 0.006 115.806 115.700 0.167 0.000 2.564 18 S HA 0.737 5.229 4.470 0.038 0.000 0.274 18 S C -1.253 173.473 174.600 0.210 0.000 1.124 18 S CA -0.840 57.471 58.200 0.185 0.000 0.869 18 S CB 1.246 64.534 63.200 0.147 0.000 1.105 18 S HN 0.633 nan 8.310 nan 0.000 0.472 19 M N 2.151 121.912 119.600 0.268 0.000 2.326 19 M HA 0.652 5.155 4.480 0.038 0.000 0.306 19 M C -0.170 176.326 176.300 0.327 0.000 1.054 19 M CA -0.605 54.850 55.300 0.259 0.000 0.922 19 M CB 2.275 35.016 32.600 0.236 0.000 1.632 19 M HN 0.988 nan 8.290 nan 0.000 0.436 20 A N 2.995 125.963 122.820 0.246 0.000 2.322 20 A HA 0.777 5.120 4.320 0.038 0.000 0.269 20 A C -1.283 176.507 177.584 0.343 0.000 1.094 20 A CA -0.189 51.997 52.037 0.248 0.000 0.807 20 A CB 0.350 19.422 19.000 0.120 0.000 1.047 20 A HN 0.858 nan 8.150 nan 0.000 0.487 21 Y N -1.230 119.162 120.300 0.153 0.000 2.558 21 Y HA 0.728 5.301 4.550 0.038 0.000 0.333 21 Y C -0.641 175.359 175.900 0.166 0.000 1.125 21 Y CA -1.212 56.990 58.100 0.169 0.000 1.039 21 Y CB 1.112 39.755 38.460 0.306 0.000 1.331 21 Y HN 0.643 nan 8.280 nan 0.000 0.456 22 R N 1.909 122.534 120.500 0.208 0.000 2.474 22 R HA 0.522 4.885 4.340 0.038 0.000 0.295 22 R C -1.184 175.248 176.300 0.221 0.000 0.980 22 R CA -0.848 55.319 56.100 0.111 0.000 0.934 22 R CB 1.905 32.268 30.300 0.105 0.000 1.101 22 R HN 0.867 nan 8.270 nan 0.000 0.469 23 E N 1.135 121.432 120.200 0.161 0.000 2.308 23 E HA 0.357 4.729 4.350 0.038 0.000 0.275 23 E C -1.695 175.015 176.600 0.183 0.000 0.890 23 E CA -0.493 56.064 56.400 0.261 0.000 0.754 23 E CB 2.359 32.260 29.700 0.335 0.000 1.207 23 E HN 0.462 nan 8.360 nan 0.000 0.426 24 T N 1.889 116.577 114.554 0.223 0.000 2.886 24 T HA 0.724 5.097 4.350 0.038 0.000 0.330 24 T C -0.526 174.282 174.700 0.181 0.000 1.488 24 T CA 0.509 62.698 62.100 0.147 0.000 1.054 24 T CB 1.335 70.255 68.868 0.086 0.000 1.348 24 T HN 0.991 nan 8.240 nan 0.000 0.489 25 G N 1.304 110.164 108.800 0.099 0.000 2.236 25 G HA2 0.534 4.517 3.960 0.038 0.000 0.231 25 G HA3 0.534 4.517 3.960 0.038 0.000 0.231 25 G C -0.072 174.835 174.900 0.010 0.000 1.334 25 G CA 0.172 45.324 45.100 0.086 0.000 1.137 25 G HN 1.312 nan 8.290 nan 0.000 0.482 26 A N -1.567 121.250 122.820 -0.005 0.000 3.696 26 A HA 0.785 5.128 4.320 0.038 0.000 0.156 26 A C 1.205 178.695 177.584 -0.158 0.000 1.732 26 A CA 1.212 53.219 52.037 -0.050 0.000 1.004 26 A CB 0.181 19.175 19.000 -0.010 0.000 1.799 26 A HN 0.943 nan 8.150 nan 0.000 0.665 27 Q N -1.331 118.403 119.800 -0.109 0.000 2.360 27 Q HA 0.050 4.412 4.340 0.038 0.000 0.261 27 Q C -0.131 175.850 176.000 -0.032 0.000 0.802 27 Q CA 0.663 56.385 55.803 -0.136 0.000 0.983 27 Q CB 0.168 28.851 28.738 -0.091 0.000 1.211 27 Q HN 0.784 nan 8.270 nan 0.000 0.523 28 D N 1.325 121.721 120.400 -0.007 0.000 2.340 28 D HA 0.284 4.947 4.640 0.038 0.000 0.217 28 D C 0.391 176.710 176.300 0.032 0.000 1.081 28 D CA -0.115 53.893 54.000 0.014 0.000 0.842 28 D CB 0.170 40.973 40.800 0.004 0.000 0.934 28 D HN 0.201 nan 8.370 nan 0.000 0.511 29 A N 1.611 124.462 122.820 0.052 0.000 2.304 29 A HA 0.532 4.875 4.320 0.038 0.000 0.271 29 A C -2.130 175.516 177.584 0.104 0.000 1.091 29 A CA -1.200 50.882 52.037 0.074 0.000 0.812 29 A CB 0.069 19.122 19.000 0.087 0.000 1.056 29 A HN 0.037 nan 8.150 nan 0.000 0.489 30 P HA 0.194 nan 4.420 nan 0.000 0.269 30 P C -0.506 176.875 177.300 0.135 0.000 1.209 30 P CA -0.036 63.131 63.100 0.111 0.000 0.776 30 P CB 0.504 32.338 31.700 0.223 0.000 0.876 31 V N 2.968 122.916 119.914 0.057 0.000 2.583 31 V HA 0.148 4.291 4.120 0.038 0.000 0.287 31 V C 0.531 176.654 176.094 0.048 0.000 1.051 31 V CA -0.209 62.090 62.300 -0.001 0.000 1.010 31 V CB 1.453 33.206 31.823 -0.117 0.000 0.988 31 V HN 0.264 nan 8.190 nan 0.000 0.478 32 V N 6.353 126.285 119.914 0.029 0.000 2.444 32 V HA 0.426 4.569 4.120 0.038 0.000 0.294 32 V C -0.249 175.770 176.094 -0.124 0.000 1.022 32 V CA -0.508 61.762 62.300 -0.050 0.000 0.850 32 V CB 1.632 33.368 31.823 -0.145 0.000 0.992 32 V HN 0.616 nan 8.190 nan 0.000 0.426 33 L N 5.235 126.372 121.223 -0.143 0.000 2.276 33 L HA 0.537 4.900 4.340 0.038 0.000 0.286 33 L C -0.826 175.865 176.870 -0.299 0.000 1.061 33 L CA -0.118 54.681 54.840 -0.068 0.000 0.807 33 L CB 0.954 43.052 42.059 0.065 0.000 1.177 33 L HN 0.479 nan 8.230 nan 0.000 0.429 34 F N 4.523 124.334 119.950 -0.232 0.000 2.404 34 F HA 0.443 4.992 4.527 0.036 0.000 0.354 34 F C -0.031 175.610 175.800 -0.265 0.000 1.122 34 F CA -0.437 57.193 58.000 -0.618 0.000 1.080 34 F CB 1.051 39.303 39.000 -1.246 0.000 1.131 34 F HN 0.192 nan 8.300 nan 0.000 0.471 35 L N 4.768 126.048 121.223 0.094 0.000 2.318 35 L HA 0.367 4.730 4.340 0.038 0.000 0.277 35 L C -0.115 177.074 176.870 0.532 0.000 1.008 35 L CA -0.969 54.026 54.840 0.259 0.000 0.846 35 L CB 0.887 43.006 42.059 0.101 0.000 1.220 35 L HN 0.691 nan 8.230 nan 0.000 0.423 36 H N 1.261 120.668 119.070 0.561 0.000 2.581 36 H HA 0.764 5.344 4.556 0.040 0.000 0.369 36 H C 0.276 175.680 175.328 0.127 0.000 1.351 36 H CA -0.078 56.184 56.048 0.357 0.000 1.434 36 H CB 1.034 30.941 29.762 0.242 0.000 1.558 36 H HN 0.495 nan 8.280 nan 0.000 0.608 37 G N -0.527 108.390 108.800 0.195 0.000 3.252 37 G HA2 0.174 4.157 3.960 0.038 0.000 0.181 37 G HA3 0.174 4.157 3.960 0.038 0.000 0.181 37 G C -0.832 174.132 174.900 0.106 0.000 1.187 37 G CA -0.998 44.115 45.100 0.022 0.000 0.886 37 G HN 0.751 nan 8.290 nan 0.000 0.615 38 N N 1.307 120.074 118.700 0.110 0.000 2.455 38 N HA 0.494 5.257 4.740 0.038 0.000 0.280 38 N C -2.385 173.346 175.510 0.368 0.000 1.055 38 N CA -1.961 51.188 53.050 0.165 0.000 0.961 38 N CB 1.984 40.506 38.487 0.059 0.000 1.121 38 N HN 0.051 nan 8.380 nan 0.000 0.476 39 P HA 0.204 nan 4.420 nan 0.000 0.209 39 P C -0.611 176.963 177.300 0.457 0.000 1.872 39 P CA -0.306 62.972 63.100 0.297 0.000 1.020 39 P CB 0.001 31.726 31.700 0.042 0.000 1.813 40 T N -2.261 112.524 114.554 0.385 0.000 2.849 40 T HA 0.792 5.165 4.350 0.038 0.000 0.272 40 T C 0.285 174.944 174.700 -0.067 0.000 1.046 40 T CA -0.517 61.770 62.100 0.312 0.000 0.983 40 T CB 0.902 69.924 68.868 0.257 0.000 1.721 40 T HN 0.270 nan 8.240 nan 0.000 0.594 41 S N -1.194 114.259 115.700 -0.412 0.000 2.683 41 S HA 0.362 4.855 4.470 0.038 0.000 0.269 41 S C 1.180 175.595 174.600 -0.308 0.000 1.165 41 S CA 0.038 57.765 58.200 -0.789 0.000 0.840 41 S CB 0.534 63.613 63.200 -0.203 0.000 1.169 41 S HN 1.368 nan 8.310 nan 0.000 0.490 42 S N 0.163 115.877 115.700 0.023 0.000 2.465 42 S HA -0.237 4.255 4.470 0.038 0.000 0.241 42 S C 1.586 176.278 174.600 0.154 0.000 1.000 42 S CA 1.958 60.329 58.200 0.285 0.000 0.964 42 S CB -1.197 62.166 63.200 0.272 0.000 0.763 42 S HN 0.966 nan 8.310 nan 0.000 0.512 43 H N 1.799 120.810 119.070 -0.099 0.000 2.394 43 H HA -0.059 4.519 4.556 0.037 0.000 0.297 43 H C 1.709 176.911 175.328 -0.211 0.000 1.113 43 H CA 1.934 57.854 56.048 -0.214 0.000 1.277 43 H CB -0.615 28.884 29.762 -0.439 0.000 1.370 43 H HN 0.529 nan 8.280 nan 0.000 0.506 44 I N -0.709 119.683 120.570 -0.298 0.000 2.567 44 I HA -0.224 3.969 4.170 0.038 0.000 0.257 44 I C 0.971 176.819 176.117 -0.449 0.000 1.184 44 I CA 1.064 62.133 61.300 -0.384 0.000 1.451 44 I CB -0.106 37.688 38.000 -0.343 0.000 1.089 44 I HN 0.354 nan 8.210 nan 0.000 0.441 45 W N 1.147 122.388 121.300 -0.099 0.000 3.290 45 W HA 0.124 4.804 4.660 0.034 0.000 0.287 45 W C 2.375 178.766 176.519 -0.214 0.000 1.288 45 W CA -0.277 56.968 57.345 -0.166 0.000 1.725 45 W CB -0.167 29.142 29.460 -0.252 0.000 1.103 45 W HN 0.063 nan 8.180 nan 0.000 0.670 46 R N 0.919 121.387 120.500 -0.052 0.000 2.117 46 R HA -0.178 4.185 4.340 0.038 0.000 0.243 46 R C 0.819 177.087 176.300 -0.054 0.000 1.143 46 R CA 2.047 58.107 56.100 -0.067 0.000 0.968 46 R CB -1.037 29.188 30.300 -0.125 0.000 0.863 46 R HN 0.257 nan 8.270 nan 0.000 0.444 47 N N -0.324 118.341 118.700 -0.059 0.000 2.336 47 N HA 0.201 4.963 4.740 0.038 0.000 0.189 47 N C 1.175 176.681 175.510 -0.006 0.000 1.113 47 N CA 0.067 53.096 53.050 -0.034 0.000 0.858 47 N CB 0.377 38.838 38.487 -0.044 0.000 0.970 47 N HN 0.233 nan 8.380 nan 0.000 0.471 48 I N -0.037 120.538 120.570 0.008 0.000 2.947 48 I HA -0.043 4.149 4.170 0.038 0.000 0.263 48 I C 1.672 177.765 176.117 -0.040 0.000 1.130 48 I CA 0.264 61.586 61.300 0.037 0.000 1.448 48 I CB 0.075 38.175 38.000 0.166 0.000 1.222 48 I HN 0.056 nan 8.210 nan 0.000 0.453 49 L N 1.369 122.492 121.223 -0.168 0.000 2.010 49 L HA -0.214 4.149 4.340 0.038 0.000 0.219 49 L C -0.428 176.416 176.870 -0.043 0.000 1.077 49 L CA 1.971 56.688 54.840 -0.205 0.000 0.773 49 L CB -2.337 39.597 42.059 -0.207 0.000 0.892 49 L HN 0.214 nan 8.230 nan 0.000 0.436 50 P HA -0.138 nan 4.420 nan 0.000 0.222 50 P C 1.751 179.070 177.300 0.032 0.000 1.147 50 P CA 1.246 64.353 63.100 0.012 0.000 0.790 50 P CB 0.044 31.748 31.700 0.008 0.000 0.780 51 L N -2.060 119.187 121.223 0.040 0.000 2.341 51 L HA -0.021 4.342 4.340 0.038 0.000 0.214 51 L C 1.913 178.835 176.870 0.087 0.000 1.115 51 L CA 0.765 55.642 54.840 0.061 0.000 0.820 51 L CB -0.426 41.672 42.059 0.066 0.000 0.944 51 L HN -0.141 nan 8.230 nan 0.000 0.452 52 V N -2.111 117.868 119.914 0.109 0.000 3.307 52 V HA -0.053 4.090 4.120 0.038 0.000 0.253 52 V C 2.450 178.621 176.094 0.129 0.000 1.149 52 V CA 1.103 63.495 62.300 0.153 0.000 1.112 52 V CB 0.642 32.642 31.823 0.296 0.000 0.777 52 V HN 0.374 nan 8.190 nan 0.000 0.464 53 S N 1.231 116.994 115.700 0.105 0.000 2.387 53 S HA -0.140 4.353 4.470 0.038 0.000 0.230 53 S C 0.050 174.696 174.600 0.077 0.000 1.035 53 S CA 2.014 60.273 58.200 0.098 0.000 1.014 53 S CB -1.018 62.225 63.200 0.072 0.000 0.836 53 S HN 0.491 nan 8.310 nan 0.000 0.466 54 P HA -0.020 nan 4.420 nan 0.000 0.221 54 P C 1.153 178.479 177.300 0.043 0.000 1.145 54 P CA 1.180 64.308 63.100 0.046 0.000 0.795 54 P CB -0.086 31.639 31.700 0.041 0.000 0.775 55 V N -6.675 113.268 119.914 0.048 0.000 3.477 55 V HA 0.728 4.871 4.120 0.038 0.000 0.297 55 V C 0.387 176.502 176.094 0.035 0.000 1.433 55 V CA 0.133 62.450 62.300 0.029 0.000 1.052 55 V CB -0.180 31.647 31.823 0.006 0.000 0.895 55 V HN -0.004 nan 8.190 nan 0.000 0.438 56 A N -0.527 122.338 122.820 0.076 0.000 2.604 56 A HA 0.598 4.941 4.320 0.038 0.000 0.295 56 A C -1.055 176.646 177.584 0.195 0.000 1.067 56 A CA -0.523 51.583 52.037 0.115 0.000 0.683 56 A CB 0.796 19.846 19.000 0.083 0.000 1.281 56 A HN 0.550 nan 8.150 nan 0.000 0.407 57 H N 0.994 120.118 119.070 0.091 0.000 3.004 57 H HA 0.362 4.941 4.556 0.039 0.000 0.267 57 H C -0.591 174.830 175.328 0.155 0.000 1.165 57 H CA -0.428 55.683 56.048 0.106 0.000 1.450 57 H CB 0.021 29.833 29.762 0.083 0.000 1.488 57 H HN 0.669 nan 8.280 nan 0.000 0.478 58 C N 7.296 126.808 119.300 0.353 0.000 2.415 58 C HA 0.349 4.832 4.460 0.038 0.000 0.369 58 C C 0.409 175.570 174.990 0.286 0.000 1.279 58 C CA -0.555 58.670 59.018 0.346 0.000 1.886 58 C CB -0.930 27.017 27.740 0.345 0.000 2.468 58 C HN 0.719 nan 8.230 nan 0.000 0.553 59 I N 3.124 123.859 120.570 0.274 0.000 2.468 59 I HA 0.491 4.684 4.170 0.038 0.000 0.285 59 I C 0.087 176.413 176.117 0.349 0.000 1.039 59 I CA -0.097 61.380 61.300 0.294 0.000 1.074 59 I CB 1.316 39.424 38.000 0.179 0.000 1.228 59 I HN 0.710 nan 8.210 nan 0.000 0.436 60 A N 8.682 131.703 122.820 0.336 0.000 2.536 60 A HA 0.675 5.018 4.320 0.038 0.000 0.329 60 A C -2.666 175.090 177.584 0.286 0.000 1.321 60 A CA -1.512 50.694 52.037 0.281 0.000 0.804 60 A CB 0.159 19.281 19.000 0.202 0.000 1.126 60 A HN 0.314 nan 8.150 nan 0.000 0.480 61 P HA 0.220 nan 4.420 nan 0.000 0.275 61 P C -0.981 176.426 177.300 0.178 0.000 1.228 61 P CA -0.022 63.041 63.100 -0.062 0.000 0.786 61 P CB 1.011 32.280 31.700 -0.717 0.000 0.927 62 D N 2.125 122.638 120.400 0.188 0.000 2.295 62 D HA 0.232 4.895 4.640 0.038 0.000 0.248 62 D C 0.613 177.112 176.300 0.332 0.000 1.154 62 D CA -0.141 54.063 54.000 0.340 0.000 0.857 62 D CB 0.370 41.306 40.800 0.227 0.000 1.117 62 D HN 0.237 nan 8.370 nan 0.000 0.468 63 L N 2.060 123.584 121.223 0.502 0.000 2.506 63 L HA 0.008 4.371 4.340 0.038 0.000 0.281 63 L C 0.970 178.146 176.870 0.510 0.000 1.228 63 L CA -0.511 54.544 54.840 0.359 0.000 0.850 63 L CB 0.206 42.336 42.059 0.117 0.000 1.110 63 L HN 0.331 nan 8.230 nan 0.000 0.496 64 I N 2.249 123.046 120.570 0.378 0.000 2.826 64 I HA 0.083 4.275 4.170 0.038 0.000 0.295 64 I C 1.171 177.522 176.117 0.390 0.000 1.213 64 I CA 1.612 63.023 61.300 0.185 0.000 1.436 64 I CB 0.472 38.253 38.000 -0.364 0.000 1.348 64 I HN 0.782 nan 8.210 nan 0.000 0.570 65 G N 4.923 113.852 108.800 0.216 0.000 2.205 65 G HA2 -0.294 3.689 3.960 0.038 0.000 0.261 65 G HA3 -0.294 3.689 3.960 0.038 0.000 0.261 65 G C 0.187 174.908 174.900 -0.297 0.000 0.980 65 G CA 0.283 45.340 45.100 -0.072 0.000 0.632 65 G HN 0.529 nan 8.290 nan 0.000 0.533 66 F N -0.046 119.969 119.950 0.108 0.000 2.541 66 F HA 0.610 5.150 4.527 0.022 0.000 0.331 66 F C 1.556 177.329 175.800 -0.046 0.000 1.057 66 F CA 0.258 58.311 58.000 0.090 0.000 0.975 66 F CB 1.316 40.524 39.000 0.347 0.000 1.246 66 F HN 0.646 nan 8.300 nan 0.000 0.484 67 G N 1.251 110.059 108.800 0.014 0.000 2.672 67 G HA2 -0.350 3.633 3.960 0.038 0.000 0.324 67 G HA3 -0.350 3.633 3.960 0.038 0.000 0.324 67 G C 0.534 175.367 174.900 -0.112 0.000 1.286 67 G CA 0.696 45.749 45.100 -0.077 0.000 1.004 67 G HN 0.668 nan 8.290 nan 0.000 0.548 68 Q N 0.596 120.372 119.800 -0.039 0.000 2.246 68 Q HA 0.367 4.730 4.340 0.038 0.000 0.202 68 Q C 1.071 177.081 176.000 0.017 0.000 0.883 68 Q CA 0.145 55.928 55.803 -0.034 0.000 0.952 68 Q CB 0.445 29.167 28.738 -0.025 0.000 1.078 68 Q HN 0.394 nan 8.270 nan 0.000 0.493 69 S N 0.212 115.945 115.700 0.055 0.000 2.608 69 S HA 0.291 4.784 4.470 0.038 0.000 0.261 69 S C 0.636 175.269 174.600 0.055 0.000 1.314 69 S CA -0.402 57.854 58.200 0.094 0.000 0.992 69 S CB 0.649 63.940 63.200 0.152 0.000 0.935 69 S HN 0.446 nan 8.310 nan 0.000 0.564 70 G N 0.185 109.030 108.800 0.075 0.000 2.664 70 G HA2 0.250 4.233 3.960 0.038 0.000 0.242 70 G HA3 0.250 4.233 3.960 0.038 0.000 0.242 70 G C -0.600 174.324 174.900 0.040 0.000 1.225 70 G CA -0.424 44.708 45.100 0.053 0.000 0.849 70 G HN 0.597 nan 8.290 nan 0.000 0.581 71 K N 2.065 122.485 120.400 0.033 0.000 2.901 71 K HA 0.209 4.551 4.320 0.038 0.000 0.199 71 K C -2.125 174.527 176.600 0.087 0.000 1.140 71 K CA -1.061 55.264 56.287 0.062 0.000 1.030 71 K CB 1.231 33.731 32.500 0.000 0.000 1.437 71 K HN 0.423 nan 8.250 nan 0.000 0.552 72 P HA 0.007 nan 4.420 nan 0.000 0.272 72 P C -0.403 176.890 177.300 -0.012 0.000 1.230 72 P CA -0.195 62.901 63.100 -0.008 0.000 0.788 72 P CB 0.773 32.430 31.700 -0.073 0.000 0.949 73 D N 1.473 121.863 120.400 -0.018 0.000 2.801 73 D HA 0.137 4.800 4.640 0.038 0.000 0.232 73 D C 0.416 176.660 176.300 -0.094 0.000 1.128 73 D CA -0.193 53.801 54.000 -0.010 0.000 1.003 73 D CB -1.114 39.688 40.800 0.003 0.000 1.110 73 D HN 0.317 nan 8.370 nan 0.000 0.477 74 I N -2.860 117.545 120.570 -0.276 0.000 3.205 74 I HA 0.642 4.835 4.170 0.038 0.000 0.310 74 I C 1.165 177.071 176.117 -0.352 0.000 1.089 74 I CA -1.111 59.961 61.300 -0.381 0.000 1.023 74 I CB 1.499 39.160 38.000 -0.565 0.000 1.269 74 I HN -0.136 nan 8.210 nan 0.000 0.512 75 A N 0.580 123.243 122.820 -0.262 0.000 2.072 75 A HA 0.076 4.418 4.320 0.038 0.000 0.216 75 A C 0.792 178.355 177.584 -0.034 0.000 1.156 75 A CA 0.440 52.423 52.037 -0.091 0.000 0.701 75 A CB -0.852 18.120 19.000 -0.047 0.000 0.816 75 A HN 0.874 nan 8.150 nan 0.000 0.458 76 Y N -0.939 119.232 120.300 -0.215 0.000 3.929 76 Y HA -0.229 4.364 4.550 0.072 0.000 0.225 76 Y C 0.818 176.528 175.900 -0.317 0.000 1.200 76 Y CA 0.525 58.410 58.100 -0.358 0.000 1.791 76 Y CB -2.203 36.075 38.460 -0.303 0.000 1.561 76 Y HN 0.413 nan 8.280 nan 0.000 0.657 77 R N -0.351 120.084 120.500 -0.107 0.000 2.649 77 R HA 0.210 4.573 4.340 0.038 0.000 0.270 77 R C 1.424 177.715 176.300 -0.014 0.000 1.105 77 R CA -0.108 55.977 56.100 -0.025 0.000 1.193 77 R CB 0.053 30.400 30.300 0.079 0.000 1.120 77 R HN 0.185 nan 8.270 nan 0.000 0.561 78 F N 1.051 120.911 119.950 -0.150 0.000 2.091 78 F HA -0.240 4.307 4.527 0.034 0.000 0.299 78 F C 1.521 177.235 175.800 -0.142 0.000 1.103 78 F CA 1.623 59.510 58.000 -0.188 0.000 1.228 78 F CB -0.218 38.578 39.000 -0.341 0.000 0.984 78 F HN 0.393 nan 8.300 nan 0.000 0.477 79 F N 0.823 120.732 119.950 -0.068 0.000 2.365 79 F HA -0.129 4.367 4.527 -0.052 0.000 0.300 79 F C 2.261 177.990 175.800 -0.118 0.000 1.090 79 F CA 1.177 59.079 58.000 -0.163 0.000 1.408 79 F CB -0.943 38.058 39.000 0.001 0.000 1.060 79 F HN 0.015 nan 8.300 nan 0.000 0.534 80 D N -0.931 119.487 120.400 0.030 0.000 2.097 80 D HA -0.160 4.503 4.640 0.038 0.000 0.197 80 D C 2.244 178.548 176.300 0.007 0.000 0.984 80 D CA 1.332 55.325 54.000 -0.011 0.000 0.826 80 D CB -0.528 40.148 40.800 -0.207 0.000 0.973 80 D HN 0.317 nan 8.370 nan 0.000 0.460 81 H N 0.494 119.537 119.070 -0.045 0.000 2.353 81 H HA -0.054 4.542 4.556 0.066 0.000 0.300 81 H C 2.448 177.757 175.328 -0.032 0.000 1.090 81 H CA 0.596 56.635 56.048 -0.014 0.000 1.327 81 H CB -0.300 29.444 29.762 -0.030 0.000 1.383 81 H HN -0.006 nan 8.280 nan 0.000 0.508 82 V N 1.165 121.017 119.914 -0.104 0.000 2.231 82 V HA -0.326 3.817 4.120 0.038 0.000 0.250 82 V C 2.744 178.868 176.094 0.050 0.000 1.058 82 V CA 2.312 64.569 62.300 -0.072 0.000 1.022 82 V CB -0.578 31.183 31.823 -0.104 0.000 0.640 82 V HN 0.329 nan 8.190 nan 0.000 0.445 83 R N -1.373 119.164 120.500 0.062 0.000 2.091 83 R HA -0.206 4.157 4.340 0.038 0.000 0.238 83 R C 2.333 178.612 176.300 -0.035 0.000 1.136 83 R CA 2.133 58.233 56.100 -0.000 0.000 0.959 83 R CB -0.385 29.889 30.300 -0.044 0.000 0.856 83 R HN 0.572 nan 8.270 nan 0.000 0.437 84 Y N 0.033 120.337 120.300 0.007 0.000 2.263 84 Y HA -0.176 4.372 4.550 -0.004 0.000 0.292 84 Y C 2.022 177.982 175.900 0.100 0.000 1.130 84 Y CA 1.073 59.200 58.100 0.045 0.000 1.179 84 Y CB -0.245 38.236 38.460 0.034 0.000 0.998 84 Y HN 0.130 nan 8.280 nan 0.000 0.532 85 L N 0.209 121.570 121.223 0.230 0.000 2.046 85 L HA -0.196 4.167 4.340 0.038 0.000 0.208 85 L C 1.665 178.625 176.870 0.151 0.000 1.077 85 L CA 1.895 56.844 54.840 0.181 0.000 0.747 85 L CB -0.806 41.324 42.059 0.118 0.000 0.896 85 L HN 0.070 nan 8.230 nan 0.000 0.432 86 D N -0.114 120.324 120.400 0.062 0.000 2.123 86 D HA -0.159 4.503 4.640 0.038 0.000 0.196 86 D C 2.182 178.481 176.300 -0.001 0.000 0.992 86 D CA 1.589 55.583 54.000 -0.010 0.000 0.833 86 D CB -0.177 40.598 40.800 -0.041 0.000 0.954 86 D HN 0.494 nan 8.370 nan 0.000 0.455 87 A N -0.053 122.773 122.820 0.011 0.000 1.969 87 A HA -0.121 4.222 4.320 0.038 0.000 0.218 87 A C 2.068 179.680 177.584 0.046 0.000 1.169 87 A CA 0.748 52.779 52.037 -0.010 0.000 0.635 87 A CB -0.847 18.107 19.000 -0.078 0.000 0.810 87 A HN 0.266 nan 8.150 nan 0.000 0.445 88 F N 0.725 120.664 119.950 -0.018 0.000 2.113 88 F HA -0.138 4.411 4.527 0.037 0.000 0.297 88 F C 1.912 177.679 175.800 -0.056 0.000 1.103 88 F CA 1.750 59.736 58.000 -0.023 0.000 1.248 88 F CB -0.235 38.775 39.000 0.016 0.000 0.999 88 F HN 0.170 nan 8.300 nan 0.000 0.475 89 I N 0.341 120.928 120.570 0.027 0.000 2.208 89 I HA -0.292 3.901 4.170 0.038 0.000 0.245 89 I C 2.363 178.399 176.117 -0.135 0.000 1.097 89 I CA 1.340 62.596 61.300 -0.072 0.000 1.363 89 I CB -0.535 37.456 38.000 -0.016 0.000 1.051 89 I HN 0.170 nan 8.210 nan 0.000 0.413 90 E N 0.355 120.493 120.200 -0.104 0.000 2.051 90 E HA -0.245 4.127 4.350 0.038 0.000 0.192 90 E C 2.088 178.614 176.600 -0.123 0.000 0.991 90 E CA 1.002 57.348 56.400 -0.091 0.000 0.799 90 E CB -0.477 29.182 29.700 -0.069 0.000 0.748 90 E HN 0.449 nan 8.360 nan 0.000 0.449 91 Q N 0.624 120.327 119.800 -0.162 0.000 2.096 91 Q HA -0.142 4.221 4.340 0.038 0.000 0.204 91 Q C 1.790 177.647 176.000 -0.238 0.000 0.982 91 Q CA 1.162 56.861 55.803 -0.174 0.000 0.850 91 Q CB 0.073 28.715 28.738 -0.160 0.000 0.901 91 Q HN 0.070 nan 8.270 nan 0.000 0.422 92 R N -1.004 119.254 120.500 -0.403 0.000 2.299 92 R HA 0.054 4.417 4.340 0.038 0.000 0.197 92 R C 1.199 177.388 176.300 -0.185 0.000 0.971 92 R CA 0.753 56.623 56.100 -0.384 0.000 1.030 92 R CB -0.431 29.464 30.300 -0.674 0.000 0.932 92 R HN 0.427 nan 8.270 nan 0.000 0.477 93 G N 0.939 109.659 108.800 -0.134 0.000 2.176 93 G HA2 -0.248 3.735 3.960 0.038 0.000 0.252 93 G HA3 -0.248 3.735 3.960 0.038 0.000 0.252 93 G C -0.012 174.872 174.900 -0.027 0.000 1.024 93 G CA 0.287 45.352 45.100 -0.058 0.000 0.755 93 G HN 0.156 nan 8.290 nan 0.000 0.507 94 V N 1.297 121.199 119.914 -0.020 0.000 2.408 94 V HA 0.464 4.606 4.120 0.038 0.000 0.267 94 V C 1.639 177.815 176.094 0.136 0.000 1.047 94 V CA 0.774 63.092 62.300 0.030 0.000 0.937 94 V CB 1.095 32.948 31.823 0.050 0.000 0.999 94 V HN 0.693 nan 8.190 nan 0.000 0.472 95 T N -0.067 114.508 114.554 0.035 0.000 3.037 95 T HA 0.202 4.574 4.350 0.038 0.000 0.251 95 T C 0.575 175.195 174.700 -0.133 0.000 1.079 95 T CA 0.454 62.587 62.100 0.055 0.000 1.067 95 T CB 0.230 69.097 68.868 -0.002 0.000 0.948 95 T HN 0.813 nan 8.240 nan 0.000 0.496 96 S N -0.318 115.083 115.700 -0.500 0.000 2.552 96 S HA 0.770 5.263 4.470 0.038 0.000 0.272 96 S C -1.472 172.556 174.600 -0.952 0.000 1.150 96 S CA -0.429 57.137 58.200 -1.057 0.000 0.849 96 S CB 1.415 64.272 63.200 -0.571 0.000 1.113 96 S HN 1.181 nan 8.310 nan 0.000 0.458 97 A N 1.038 123.202 122.820 -1.094 0.000 2.608 97 A HA 0.703 5.046 4.320 0.038 0.000 0.292 97 A C -1.885 175.407 177.584 -0.486 0.000 1.066 97 A CA -0.839 50.853 52.037 -0.575 0.000 0.676 97 A CB 0.472 19.284 19.000 -0.313 0.000 1.277 97 A HN 0.867 nan 8.150 nan 0.000 0.413 98 Y N 0.318 120.485 120.300 -0.221 0.000 2.336 98 Y HA 0.511 5.083 4.550 0.037 0.000 0.331 98 Y C 0.412 176.244 175.900 -0.113 0.000 1.211 98 Y CA 0.429 58.450 58.100 -0.130 0.000 1.346 98 Y CB 0.716 39.124 38.460 -0.088 0.000 1.271 98 Y HN 0.486 nan 8.280 nan 0.000 0.538 99 L N 3.305 124.596 121.223 0.113 0.000 2.341 99 L HA 0.667 5.030 4.340 0.038 0.000 0.278 99 L C -1.118 175.743 176.870 -0.014 0.000 1.005 99 L CA -1.026 53.819 54.840 0.008 0.000 0.818 99 L CB 1.609 43.688 42.059 0.033 0.000 1.259 99 L HN 0.279 nan 8.230 nan 0.000 0.418 100 V N 2.155 121.926 119.914 -0.239 0.000 2.483 100 V HA 0.863 5.006 4.120 0.038 0.000 0.297 100 V C -0.235 175.783 176.094 -0.126 0.000 1.027 100 V CA -0.372 61.782 62.300 -0.242 0.000 0.855 100 V CB 1.593 33.020 31.823 -0.660 0.000 0.995 100 V HN 0.898 nan 8.190 nan 0.000 0.424 101 A N 4.196 127.117 122.820 0.168 0.000 2.572 101 A HA 0.896 5.239 4.320 0.038 0.000 0.295 101 A C -1.258 176.554 177.584 0.381 0.000 1.072 101 A CA -0.552 51.654 52.037 0.282 0.000 0.691 101 A CB 2.438 21.486 19.000 0.082 0.000 1.291 101 A HN 0.642 nan 8.150 nan 0.000 0.404 102 Q N 1.191 121.204 119.800 0.356 0.000 2.421 102 Q HA 0.489 4.852 4.340 0.038 0.000 0.280 102 Q C -0.292 175.737 176.000 0.049 0.000 1.085 102 Q CA 0.360 56.260 55.803 0.161 0.000 0.807 102 Q CB 2.227 31.002 28.738 0.061 0.000 1.405 102 Q HN 1.069 nan 8.270 nan 0.000 0.419 103 D N 0.881 121.254 120.400 -0.045 0.000 3.528 103 D HA -0.295 4.368 4.640 0.038 0.000 0.163 103 D C 0.166 176.374 176.300 -0.154 0.000 1.069 103 D CA 2.436 56.396 54.000 -0.067 0.000 1.082 103 D CB -1.088 39.738 40.800 0.043 0.000 0.538 103 D HN 0.712 nan 8.370 nan 0.000 0.579 104 W N 0.343 121.511 121.300 -0.219 0.000 2.421 104 W HA 0.110 4.817 4.660 0.078 0.000 0.270 104 W C 2.469 178.876 176.519 -0.188 0.000 1.233 104 W CA 0.857 57.999 57.345 -0.340 0.000 1.226 104 W CB -0.567 28.300 29.460 -0.988 0.000 1.121 104 W HN 0.446 nan 8.180 nan 0.000 0.579 105 G N 0.006 108.829 108.800 0.039 0.000 2.469 105 G HA2 -0.366 3.616 3.960 0.038 0.000 0.220 105 G HA3 -0.366 3.616 3.960 0.038 0.000 0.220 105 G C 1.489 176.370 174.900 -0.031 0.000 1.136 105 G CA 1.939 47.065 45.100 0.044 0.000 0.759 105 G HN 0.332 nan 8.290 nan 0.000 0.562 106 T N -0.935 113.536 114.554 -0.139 0.000 2.857 106 T HA 0.240 4.613 4.350 0.038 0.000 0.266 106 T C 2.589 176.819 174.700 -0.784 0.000 1.048 106 T CA 1.642 63.423 62.100 -0.531 0.000 1.139 106 T CB -0.386 68.214 68.868 -0.447 0.000 0.874 106 T HN 0.350 nan 8.240 nan 0.000 0.455 107 A N 1.890 124.549 122.820 -0.267 0.000 1.908 107 A HA 0.112 4.455 4.320 0.038 0.000 0.218 107 A C 2.460 180.249 177.584 0.340 0.000 1.181 107 A CA 1.537 53.595 52.037 0.036 0.000 0.627 107 A CB -1.009 18.018 19.000 0.046 0.000 0.818 107 A HN 0.550 nan 8.150 nan 0.000 0.445 108 L N -0.805 120.652 121.223 0.390 0.000 2.017 108 L HA -0.216 4.147 4.340 0.038 0.000 0.208 108 L C 3.124 180.102 176.870 0.181 0.000 1.073 108 L CA 1.177 56.219 54.840 0.336 0.000 0.745 108 L CB -0.609 41.573 42.059 0.206 0.000 0.894 108 L HN 0.438 nan 8.230 nan 0.000 0.432 109 A N -0.056 122.771 122.820 0.012 0.000 1.902 109 A HA -0.207 4.135 4.320 0.038 0.000 0.217 109 A C 2.030 179.663 177.584 0.082 0.000 1.181 109 A CA 1.596 53.617 52.037 -0.027 0.000 0.623 109 A CB -0.729 18.180 19.000 -0.151 0.000 0.818 109 A HN 0.294 nan 8.150 nan 0.000 0.443 110 F N -0.677 119.296 119.950 0.038 0.000 2.146 110 F HA -0.077 4.472 4.527 0.037 0.000 0.298 110 F C 2.270 178.127 175.800 0.096 0.000 1.096 110 F CA 1.339 59.324 58.000 -0.025 0.000 1.275 110 F CB -1.370 37.538 39.000 -0.153 0.000 1.008 110 F HN 0.488 nan 8.300 nan 0.000 0.480 111 H N -0.156 119.098 119.070 0.305 0.000 2.389 111 H HA -0.102 4.480 4.556 0.044 0.000 0.299 111 H C 2.068 177.499 175.328 0.173 0.000 1.081 111 H CA 1.405 57.623 56.048 0.284 0.000 1.345 111 H CB -0.373 29.660 29.762 0.452 0.000 1.393 111 H HN 0.148 nan 8.280 nan 0.000 0.520 112 L N 0.286 121.568 121.223 0.098 0.000 2.027 112 L HA 0.002 4.365 4.340 0.038 0.000 0.206 112 L C 2.433 179.274 176.870 -0.049 0.000 1.074 112 L CA 2.007 56.812 54.840 -0.058 0.000 0.745 112 L CB -1.258 40.760 42.059 -0.068 0.000 0.898 112 L HN 0.319 nan 8.230 nan 0.000 0.433 113 A N -0.425 122.421 122.820 0.043 0.000 1.933 113 A HA -0.108 4.234 4.320 0.038 0.000 0.218 113 A C 2.443 180.076 177.584 0.082 0.000 1.175 113 A CA 1.814 53.894 52.037 0.071 0.000 0.628 113 A CB -1.173 17.909 19.000 0.136 0.000 0.814 113 A HN 0.598 nan 8.150 nan 0.000 0.444 114 A N -0.247 122.614 122.820 0.068 0.000 1.933 114 A HA -0.140 4.203 4.320 0.038 0.000 0.218 114 A C 2.248 179.830 177.584 -0.004 0.000 1.175 114 A CA 1.521 53.586 52.037 0.046 0.000 0.628 114 A CB -0.376 18.669 19.000 0.076 0.000 0.814 114 A HN 0.560 nan 8.150 nan 0.000 0.444 115 R N -1.169 119.284 120.500 -0.078 0.000 2.161 115 R HA 0.108 4.471 4.340 0.038 0.000 0.213 115 R C 0.228 176.495 176.300 -0.055 0.000 1.055 115 R CA 0.728 56.772 56.100 -0.093 0.000 0.996 115 R CB 0.089 30.278 30.300 -0.185 0.000 0.901 115 R HN 0.293 nan 8.270 nan 0.000 0.456 116 R N 0.686 121.160 120.500 -0.044 0.000 2.629 116 R HA 0.178 4.541 4.340 0.038 0.000 0.277 116 R C -2.150 174.183 176.300 0.056 0.000 1.637 116 R CA -1.295 54.801 56.100 -0.007 0.000 1.663 116 R CB 1.342 31.605 30.300 -0.062 0.000 1.228 116 R HN 0.039 nan 8.270 nan 0.000 0.632 117 P HA -0.155 nan 4.420 nan 0.000 0.218 117 P C 0.134 177.481 177.300 0.078 0.000 1.149 117 P CA 1.158 64.316 63.100 0.096 0.000 0.817 117 P CB 0.407 32.161 31.700 0.090 0.000 0.785 118 D N -1.422 119.015 120.400 0.062 0.000 2.347 118 D HA -0.038 4.625 4.640 0.038 0.000 0.213 118 D C 1.518 177.826 176.300 0.014 0.000 0.985 118 D CA 0.305 54.323 54.000 0.030 0.000 0.879 118 D CB -0.571 40.241 40.800 0.021 0.000 0.919 118 D HN 0.191 nan 8.370 nan 0.000 0.526 119 F N 1.297 121.184 119.950 -0.105 0.000 2.367 119 F HA -0.027 4.527 4.527 0.045 0.000 0.298 119 F C 0.714 176.392 175.800 -0.203 0.000 1.094 119 F CA 0.455 58.376 58.000 -0.131 0.000 1.409 119 F CB 0.398 39.334 39.000 -0.107 0.000 1.064 119 F HN -0.349 nan 8.300 nan 0.000 0.528 120 V N 2.979 122.796 119.914 -0.162 0.000 2.408 120 V HA 0.157 4.300 4.120 0.038 0.000 0.267 120 V C 0.958 176.756 176.094 -0.492 0.000 1.047 120 V CA -0.195 61.873 62.300 -0.386 0.000 0.937 120 V CB 1.048 32.502 31.823 -0.615 0.000 0.999 120 V HN 0.238 nan 8.190 nan 0.000 0.472 121 R N 3.128 123.259 120.500 -0.615 0.000 2.193 121 R HA 0.315 4.678 4.340 0.038 0.000 0.213 121 R C 0.903 176.882 176.300 -0.536 0.000 1.055 121 R CA 0.751 56.391 56.100 -0.768 0.000 0.995 121 R CB 0.290 29.694 30.300 -1.493 0.000 0.893 121 R HN 0.858 nan 8.270 nan 0.000 0.459 122 G N 0.278 108.902 108.800 -0.294 0.000 2.361 122 G HA2 0.325 4.308 3.960 0.038 0.000 0.299 122 G HA3 0.325 4.308 3.960 0.038 0.000 0.299 122 G C -2.444 172.723 174.900 0.445 0.000 1.544 122 G CA -0.928 44.320 45.100 0.248 0.000 0.860 122 G HN 0.003 nan 8.290 nan 0.000 0.610 123 L N 1.123 122.746 121.223 0.666 0.000 2.372 123 L HA 0.906 5.269 4.340 0.038 0.000 0.274 123 L C 0.049 177.197 176.870 0.462 0.000 0.988 123 L CA -0.595 54.533 54.840 0.480 0.000 0.833 123 L CB 1.540 43.813 42.059 0.356 0.000 1.236 123 L HN 1.379 nan 8.230 nan 0.000 0.410 124 A N 5.607 128.583 122.820 0.260 0.000 2.271 124 A HA 0.821 5.163 4.320 0.038 0.000 0.317 124 A C -0.967 176.847 177.584 0.383 0.000 1.245 124 A CA -0.390 51.686 52.037 0.064 0.000 0.857 124 A CB 0.148 19.036 19.000 -0.187 0.000 1.175 124 A HN 0.814 nan 8.150 nan 0.000 0.512 125 F N 0.633 120.673 119.950 0.150 0.000 2.662 125 F HA 0.881 5.432 4.527 0.039 0.000 0.312 125 F C -0.775 175.217 175.800 0.320 0.000 1.113 125 F CA -1.302 56.828 58.000 0.215 0.000 0.951 125 F CB 1.787 40.886 39.000 0.165 0.000 1.344 125 F HN 0.683 nan 8.300 nan 0.000 0.462 126 M N 0.269 120.085 119.600 0.360 0.000 2.562 126 M HA 0.435 4.938 4.480 0.038 0.000 0.281 126 M C -1.301 175.111 176.300 0.187 0.000 1.195 126 M CA -0.647 54.788 55.300 0.225 0.000 0.888 126 M CB 2.274 34.974 32.600 0.166 0.000 1.731 126 M HN 0.786 nan 8.290 nan 0.000 0.493 127 E N 1.961 122.184 120.200 0.040 0.000 2.210 127 E HA -0.182 4.191 4.350 0.038 0.000 0.201 127 E C -1.374 175.195 176.600 -0.051 0.000 1.339 127 E CA 1.164 57.495 56.400 -0.115 0.000 0.699 127 E CB -1.705 27.857 29.700 -0.230 0.000 1.126 127 E HN 0.603 nan 8.360 nan 0.000 0.355 128 F N -1.625 118.356 119.950 0.051 0.000 2.408 128 F HA 0.691 5.239 4.527 0.035 0.000 0.325 128 F C 0.689 176.494 175.800 0.007 0.000 1.082 128 F CA -1.482 56.574 58.000 0.094 0.000 1.032 128 F CB 0.694 39.942 39.000 0.413 0.000 1.259 128 F HN -0.072 nan 8.300 nan 0.000 0.503 129 I N 2.231 122.940 120.570 0.232 0.000 2.385 129 I HA 0.461 4.654 4.170 0.038 0.000 0.294 129 I C -0.172 176.139 176.117 0.323 0.000 0.988 129 I CA -0.690 60.606 61.300 -0.007 0.000 1.265 129 I CB 1.325 39.055 38.000 -0.450 0.000 1.388 129 I HN 0.789 nan 8.210 nan 0.000 0.480 130 R N 5.334 125.842 120.500 0.013 0.000 2.808 130 R HA 0.684 5.047 4.340 0.038 0.000 0.272 130 R C -3.085 173.035 176.300 -0.300 0.000 0.995 130 R CA -2.149 53.823 56.100 -0.213 0.000 0.917 130 R CB 0.986 31.099 30.300 -0.312 0.000 1.217 130 R HN 0.121 nan 8.270 nan 0.000 0.471 131 P HA 0.073 nan 4.420 nan 0.000 0.268 131 P C -0.943 176.190 177.300 -0.278 0.000 1.204 131 P CA 0.178 62.946 63.100 -0.553 0.000 0.768 131 P CB 0.512 31.681 31.700 -0.885 0.000 0.842 132 M N 5.796 125.340 119.600 -0.093 0.000 2.018 132 M HA 0.264 4.766 4.480 0.038 0.000 0.311 132 M C -1.812 174.531 176.300 0.072 0.000 0.928 132 M CA -1.985 53.281 55.300 -0.056 0.000 0.911 132 M CB 2.300 34.828 32.600 -0.120 0.000 1.447 132 M HN 0.172 nan 8.290 nan 0.000 0.407 133 P HA -0.134 nan 4.420 nan 0.000 0.216 133 P C 0.282 177.580 177.300 -0.003 0.000 1.153 133 P CA 1.385 64.529 63.100 0.073 0.000 0.858 133 P CB 0.100 31.823 31.700 0.039 0.000 0.789 134 T N -7.278 107.267 114.554 -0.015 0.000 2.883 134 T HA 0.266 4.638 4.350 0.038 0.000 0.296 134 T C 0.019 174.725 174.700 0.009 0.000 1.117 134 T CA -0.833 61.276 62.100 0.014 0.000 1.006 134 T CB 0.300 69.208 68.868 0.067 0.000 1.191 134 T HN -0.069 nan 8.240 nan 0.000 0.508 135 W N 0.499 121.824 121.300 0.042 0.000 2.392 135 W HA -0.000 4.682 4.660 0.037 0.000 0.279 135 W C 2.371 178.949 176.519 0.099 0.000 1.225 135 W CA 0.723 58.105 57.345 0.062 0.000 1.233 135 W CB -0.230 29.249 29.460 0.031 0.000 1.122 135 W HN 0.685 nan 8.180 nan 0.000 0.561 136 Q N -0.166 119.798 119.800 0.272 0.000 2.364 136 Q HA -0.144 4.219 4.340 0.038 0.000 0.207 136 Q C 1.376 177.485 176.000 0.181 0.000 0.970 136 Q CA 1.317 57.244 55.803 0.206 0.000 0.888 136 Q CB -0.446 28.386 28.738 0.157 0.000 0.951 136 Q HN 0.299 nan 8.270 nan 0.000 0.469 137 D N -0.917 119.544 120.400 0.102 0.000 2.317 137 D HA -0.072 4.591 4.640 0.038 0.000 0.211 137 D C -0.262 176.040 176.300 0.003 0.000 0.966 137 D CA 0.198 54.191 54.000 -0.010 0.000 0.876 137 D CB 0.065 40.799 40.800 -0.110 0.000 0.927 137 D HN 0.165 nan 8.370 nan 0.000 0.519 138 F N 2.161 122.071 119.950 -0.068 0.000 2.444 138 F HA 0.066 4.616 4.527 0.040 0.000 0.360 138 F C 0.953 176.802 175.800 0.081 0.000 1.106 138 F CA -0.124 57.837 58.000 -0.065 0.000 1.170 138 F CB -0.237 38.705 39.000 -0.097 0.000 1.113 138 F HN 0.122 nan 8.300 nan 0.000 0.521 139 H N 3.642 122.265 119.070 -0.745 0.000 2.839 139 H HA -0.266 4.312 4.556 0.037 0.000 0.298 139 H C 0.165 175.336 175.328 -0.262 0.000 1.224 139 H CA 0.643 56.356 56.048 -0.558 0.000 1.144 139 H CB -1.521 27.885 29.762 -0.594 0.000 1.372 139 H HN 0.690 nan 8.280 nan 0.000 0.408 140 H N 1.229 120.170 119.070 -0.216 0.000 2.886 140 H HA 0.274 4.852 4.556 0.038 0.000 0.329 140 H C 0.206 175.439 175.328 -0.157 0.000 1.044 140 H CA 1.745 57.694 56.048 -0.164 0.000 1.456 140 H CB 1.199 30.834 29.762 -0.211 0.000 1.464 140 H HN 0.411 nan 8.280 nan 0.000 0.573 141 T N 3.228 117.443 114.554 -0.565 0.000 2.840 141 T HA 0.198 4.571 4.350 0.038 0.000 0.317 141 T C -0.882 173.588 174.700 -0.383 0.000 1.401 141 T CA -0.785 61.110 62.100 -0.341 0.000 1.028 141 T CB 1.464 70.230 68.868 -0.170 0.000 1.317 141 T HN 0.780 nan 8.240 nan 0.000 0.495 142 E N 2.373 122.460 120.200 -0.190 0.000 4.129 142 E HA 0.530 4.902 4.350 0.038 0.000 0.222 142 E C -0.943 175.622 176.600 -0.058 0.000 1.179 142 E CA -0.340 55.986 56.400 -0.123 0.000 1.334 142 E CB 0.509 30.166 29.700 -0.072 0.000 1.202 142 E HN 0.541 nan 8.360 nan 0.000 0.428 143 V N -0.801 119.080 119.914 -0.054 0.000 3.156 143 V HA 0.638 4.781 4.120 0.038 0.000 0.310 143 V C 1.248 177.329 176.094 -0.020 0.000 1.234 143 V CA -0.513 61.771 62.300 -0.028 0.000 1.065 143 V CB 0.817 32.629 31.823 -0.018 0.000 1.088 143 V HN 0.329 nan 8.190 nan 0.000 0.451 144 A N 0.131 122.946 122.820 -0.008 0.000 3.212 144 A HA -0.151 4.192 4.320 0.038 0.000 0.212 144 A C 1.267 178.856 177.584 0.008 0.000 0.681 144 A CA 1.903 53.940 52.037 -0.001 0.000 1.252 144 A CB -0.909 18.094 19.000 0.005 0.000 0.770 144 A HN 0.979 nan 8.150 nan 0.000 0.494 145 E N 0.842 121.060 120.200 0.029 0.000 2.482 145 E HA -0.022 4.351 4.350 0.038 0.000 0.200 145 E C 1.433 178.112 176.600 0.131 0.000 1.147 145 E CA 0.623 57.050 56.400 0.045 0.000 0.912 145 E CB -0.042 29.696 29.700 0.062 0.000 0.938 145 E HN 0.592 nan 8.360 nan 0.000 0.519 146 E N 0.103 120.372 120.200 0.116 0.000 2.216 146 E HA -0.125 4.248 4.350 0.038 0.000 0.192 146 E C 1.331 177.991 176.600 0.099 0.000 0.988 146 E CA 0.435 56.936 56.400 0.169 0.000 0.834 146 E CB -0.043 29.684 29.700 0.045 0.000 0.772 146 E HN 0.341 nan 8.360 nan 0.000 0.479 147 Q N 1.334 121.141 119.800 0.012 0.000 2.170 147 Q HA -0.127 4.236 4.340 0.038 0.000 0.203 147 Q C 1.537 177.504 176.000 -0.055 0.000 0.976 147 Q CA 1.241 57.027 55.803 -0.029 0.000 0.858 147 Q CB -0.254 28.457 28.738 -0.044 0.000 0.907 147 Q HN 0.389 nan 8.270 nan 0.000 0.433 148 D N 0.227 120.557 120.400 -0.117 0.000 2.104 148 D HA -0.171 4.492 4.640 0.038 0.000 0.194 148 D C 1.854 178.016 176.300 -0.229 0.000 0.994 148 D CA 1.498 55.365 54.000 -0.220 0.000 0.830 148 D CB -0.693 39.888 40.800 -0.365 0.000 0.959 148 D HN 0.501 nan 8.370 nan 0.000 0.452 149 H N 0.719 119.776 119.070 -0.022 0.000 2.357 149 H HA 0.151 4.730 4.556 0.037 0.000 0.301 149 H C 2.153 177.470 175.328 -0.018 0.000 1.082 149 H CA 1.379 57.420 56.048 -0.013 0.000 1.342 149 H CB -0.128 29.635 29.762 0.003 0.000 1.389 149 H HN 0.175 nan 8.280 nan 0.000 0.511 150 A N 1.068 123.944 122.820 0.093 0.000 1.858 150 A HA -0.221 4.122 4.320 0.038 0.000 0.216 150 A C 2.121 179.698 177.584 -0.013 0.000 1.190 150 A CA 1.850 53.911 52.037 0.039 0.000 0.617 150 A CB -0.463 18.550 19.000 0.022 0.000 0.827 150 A HN 0.451 nan 8.150 nan 0.000 0.443 151 E N -0.440 119.750 120.200 -0.017 0.000 2.085 151 E HA -0.135 4.238 4.350 0.038 0.000 0.194 151 E C 2.301 178.873 176.600 -0.046 0.000 0.994 151 E CA 1.075 57.460 56.400 -0.026 0.000 0.801 151 E CB -0.279 29.396 29.700 -0.042 0.000 0.743 151 E HN 0.606 nan 8.360 nan 0.000 0.453 152 A N 1.132 123.918 122.820 -0.057 0.000 1.908 152 A HA -0.183 4.160 4.320 0.038 0.000 0.218 152 A C 2.361 179.909 177.584 -0.059 0.000 1.181 152 A CA 1.835 53.832 52.037 -0.067 0.000 0.627 152 A CB -0.740 18.226 19.000 -0.058 0.000 0.818 152 A HN 0.335 nan 8.150 nan 0.000 0.445 153 A N -0.263 122.522 122.820 -0.059 0.000 1.933 153 A HA -0.170 4.173 4.320 0.038 0.000 0.218 153 A C 2.241 179.929 177.584 0.173 0.000 1.175 153 A CA 1.531 53.533 52.037 -0.057 0.000 0.628 153 A CB -0.449 18.189 19.000 -0.604 0.000 0.814 153 A HN 0.578 nan 8.150 nan 0.000 0.444 154 R N -0.555 120.023 120.500 0.131 0.000 2.075 154 R HA -0.046 4.317 4.340 0.038 0.000 0.232 154 R C 2.495 178.703 176.300 -0.152 0.000 1.126 154 R CA 1.170 57.385 56.100 0.192 0.000 0.963 154 R CB -0.469 29.937 30.300 0.176 0.000 0.858 154 R HN 0.501 nan 8.270 nan 0.000 0.435 155 A N 0.687 123.410 122.820 -0.161 0.000 1.902 155 A HA -0.105 4.237 4.320 0.038 0.000 0.217 155 A C 2.351 179.761 177.584 -0.289 0.000 1.181 155 A CA 1.271 53.164 52.037 -0.240 0.000 0.623 155 A CB -0.504 18.391 19.000 -0.174 0.000 0.818 155 A HN 0.124 nan 8.150 nan 0.000 0.443 156 V N -1.503 118.236 119.914 -0.292 0.000 2.358 156 V HA -0.185 3.958 4.120 0.038 0.000 0.246 156 V C 2.267 177.788 176.094 -0.956 0.000 1.047 156 V CA 1.905 63.847 62.300 -0.597 0.000 1.035 156 V CB -0.750 30.720 31.823 -0.589 0.000 0.658 156 V HN 0.580 nan 8.190 nan 0.000 0.452 157 F N 0.164 119.763 119.950 -0.585 0.000 2.259 157 F HA -0.025 4.522 4.527 0.033 0.000 0.298 157 F C 2.507 178.250 175.800 -0.096 0.000 1.088 157 F CA 1.155 58.984 58.000 -0.284 0.000 1.358 157 F CB -0.397 38.555 39.000 -0.080 0.000 1.040 157 F HN -0.020 nan 8.300 nan 0.000 0.505 158 R N 0.349 120.669 120.500 -0.299 0.000 2.091 158 R HA -0.163 4.199 4.340 0.038 0.000 0.238 158 R C 2.118 178.333 176.300 -0.142 0.000 1.136 158 R CA 1.411 57.256 56.100 -0.426 0.000 0.959 158 R CB -0.306 29.536 30.300 -0.763 0.000 0.856 158 R HN 0.255 nan 8.270 nan 0.000 0.437 159 K N -0.384 119.906 120.400 -0.182 0.000 2.103 159 K HA -0.069 4.273 4.320 0.038 0.000 0.204 159 K C 1.910 178.569 176.600 0.099 0.000 1.052 159 K CA 0.918 57.156 56.287 -0.081 0.000 0.945 159 K CB -0.078 32.339 32.500 -0.139 0.000 0.722 159 K HN 0.054 nan 8.250 nan 0.000 0.443 160 F N 1.578 121.498 119.950 -0.051 0.000 2.161 160 F HA -0.135 4.417 4.527 0.040 0.000 0.300 160 F C 1.949 177.785 175.800 0.061 0.000 1.089 160 F CA 1.228 59.215 58.000 -0.022 0.000 1.282 160 F CB -0.535 38.416 39.000 -0.081 0.000 1.010 160 F HN -0.042 nan 8.300 nan 0.000 0.485 161 R N -0.986 119.699 120.500 0.308 0.000 2.313 161 R HA 0.062 4.425 4.340 0.038 0.000 0.199 161 R C 0.180 176.577 176.300 0.162 0.000 0.958 161 R CA 0.272 56.523 56.100 0.251 0.000 1.047 161 R CB -0.273 30.220 30.300 0.322 0.000 0.955 161 R HN 0.011 nan 8.270 nan 0.000 0.481 162 T N 2.701 117.328 114.554 0.122 0.000 2.767 162 T HA 0.241 4.614 4.350 0.038 0.000 0.288 162 T C -2.455 172.286 174.700 0.069 0.000 0.963 162 T CA -1.716 60.429 62.100 0.075 0.000 1.019 162 T CB 1.691 70.581 68.868 0.036 0.000 0.923 162 T HN -0.162 nan 8.240 nan 0.000 0.468 163 P HA 0.100 nan 4.420 nan 0.000 0.263 163 P C 1.192 178.512 177.300 0.034 0.000 1.175 163 P CA 1.202 64.329 63.100 0.045 0.000 0.761 163 P CB 0.251 31.974 31.700 0.038 0.000 0.794 164 G N 3.012 111.830 108.800 0.029 0.000 3.444 164 G HA2 -0.368 3.614 3.960 0.038 0.000 0.222 164 G HA3 -0.368 3.614 3.960 0.038 0.000 0.222 164 G C 1.285 176.201 174.900 0.026 0.000 1.358 164 G CA 0.456 45.569 45.100 0.022 0.000 0.880 164 G HN 0.532 nan 8.290 nan 0.000 0.555 165 E N 0.759 120.978 120.200 0.033 0.000 2.051 165 E HA 0.002 4.375 4.350 0.038 0.000 0.192 165 E C 2.755 179.399 176.600 0.073 0.000 0.991 165 E CA 1.064 57.489 56.400 0.041 0.000 0.799 165 E CB -0.490 29.230 29.700 0.033 0.000 0.748 165 E HN 0.600 nan 8.360 nan 0.000 0.449 166 G N 1.313 110.167 108.800 0.089 0.000 2.418 166 G HA2 -0.285 3.698 3.960 0.038 0.000 0.217 166 G HA3 -0.285 3.698 3.960 0.038 0.000 0.217 166 G C 1.324 176.239 174.900 0.026 0.000 1.158 166 G CA 0.787 45.951 45.100 0.106 0.000 0.771 166 G HN 0.141 nan 8.290 nan 0.000 0.545 167 E N 0.747 120.956 120.200 0.014 0.000 2.077 167 E HA 0.038 4.411 4.350 0.038 0.000 0.193 167 E C 2.787 179.381 176.600 -0.010 0.000 0.989 167 E CA 1.179 57.572 56.400 -0.011 0.000 0.800 167 E CB -0.404 29.294 29.700 -0.003 0.000 0.746 167 E HN 0.377 nan 8.360 nan 0.000 0.452 168 A N 0.139 122.965 122.820 0.010 0.000 1.930 168 A HA -0.154 4.188 4.320 0.038 0.000 0.217 168 A C 2.113 179.707 177.584 0.016 0.000 1.175 168 A CA 1.507 53.550 52.037 0.011 0.000 0.627 168 A CB -0.374 18.636 19.000 0.016 0.000 0.815 168 A HN 0.175 nan 8.150 nan 0.000 0.443 169 M N -1.136 118.488 119.600 0.041 0.000 2.160 169 M HA 0.086 4.589 4.480 0.038 0.000 0.264 169 M C 1.989 178.290 176.300 0.001 0.000 1.073 169 M CA 1.369 56.711 55.300 0.070 0.000 1.142 169 M CB -0.264 32.470 32.600 0.223 0.000 1.358 169 M HN 0.333 nan 8.290 nan 0.000 0.422 170 I N -0.277 120.243 120.570 -0.084 0.000 2.556 170 I HA -0.124 4.069 4.170 0.038 0.000 0.251 170 I C 2.125 178.165 176.117 -0.129 0.000 1.105 170 I CA 0.693 61.894 61.300 -0.165 0.000 1.436 170 I CB -0.119 37.698 38.000 -0.305 0.000 1.139 170 I HN 0.211 nan 8.210 nan 0.000 0.438 171 L N 0.310 121.471 121.223 -0.103 0.000 2.044 171 L HA -0.111 4.252 4.340 0.038 0.000 0.205 171 L C 2.316 179.156 176.870 -0.050 0.000 1.075 171 L CA 1.510 56.299 54.840 -0.084 0.000 0.747 171 L CB -0.573 41.446 42.059 -0.067 0.000 0.903 171 L HN 0.231 nan 8.230 nan 0.000 0.435 172 E N 0.381 120.561 120.200 -0.033 0.000 2.057 172 E HA -0.007 4.366 4.350 0.038 0.000 0.190 172 E C 2.113 178.707 176.600 -0.010 0.000 0.969 172 E CA 0.895 57.285 56.400 -0.017 0.000 0.812 172 E CB -0.074 29.621 29.700 -0.009 0.000 0.777 172 E HN 0.387 nan 8.360 nan 0.000 0.455 173 A N 1.145 123.961 122.820 -0.007 0.000 2.218 173 A HA -0.006 4.337 4.320 0.038 0.000 0.209 173 A C 0.768 178.353 177.584 0.002 0.000 1.168 173 A CA 0.249 52.288 52.037 0.003 0.000 0.804 173 A CB -0.175 18.833 19.000 0.013 0.000 0.834 173 A HN 0.292 nan 8.150 nan 0.000 0.482 174 N N -2.107 116.584 118.700 -0.016 0.000 2.735 174 N HA -0.240 4.523 4.740 0.038 0.000 0.248 174 N C 0.713 176.226 175.510 0.006 0.000 1.083 174 N CA 1.121 54.158 53.050 -0.022 0.000 0.703 174 N CB -1.463 37.024 38.487 -0.001 0.000 1.005 174 N HN 0.565 nan 8.380 nan 0.000 0.550 175 A N -0.864 121.965 122.820 0.015 0.000 2.015 175 A HA 0.014 4.357 4.320 0.038 0.000 0.219 175 A C 1.958 179.583 177.584 0.069 0.000 1.163 175 A CA 1.245 53.313 52.037 0.052 0.000 0.646 175 A CB -0.568 18.495 19.000 0.105 0.000 0.806 175 A HN 0.459 nan 8.150 nan 0.000 0.448 176 F N -0.173 119.725 119.950 -0.087 0.000 2.146 176 F HA -0.144 4.410 4.527 0.044 0.000 0.298 176 F C 2.301 178.084 175.800 -0.028 0.000 1.096 176 F CA 1.594 59.560 58.000 -0.056 0.000 1.275 176 F CB 0.191 39.078 39.000 -0.188 0.000 1.008 176 F HN 0.070 nan 8.300 nan 0.000 0.480 177 V N -0.510 119.503 119.914 0.166 0.000 2.407 177 V HA -0.184 3.959 4.120 0.038 0.000 0.245 177 V C 2.044 178.173 176.094 0.059 0.000 1.041 177 V CA 1.643 64.001 62.300 0.096 0.000 1.040 177 V CB -0.419 31.455 31.823 0.084 0.000 0.671 177 V HN 0.228 nan 8.190 nan 0.000 0.455 178 E N -0.120 120.112 120.200 0.053 0.000 2.230 178 E HA -0.023 4.350 4.350 0.038 0.000 0.192 178 E C 2.223 178.840 176.600 0.029 0.000 0.987 178 E CA 0.643 57.065 56.400 0.036 0.000 0.841 178 E CB 0.112 29.832 29.700 0.033 0.000 0.783 178 E HN 0.502 nan 8.360 nan 0.000 0.481 179 R N -0.357 120.162 120.500 0.032 0.000 2.191 179 R HA 0.182 4.545 4.340 0.038 0.000 0.187 179 R C 2.452 178.771 176.300 0.033 0.000 1.078 179 R CA 0.303 56.419 56.100 0.026 0.000 1.139 179 R CB -0.915 29.396 30.300 0.019 0.000 1.120 179 R HN -0.047 nan 8.270 nan 0.000 0.536 180 V N 2.973 122.894 119.914 0.013 0.000 2.295 180 V HA -0.207 3.936 4.120 0.038 0.000 0.246 180 V C 2.506 178.712 176.094 0.186 0.000 1.049 180 V CA 1.748 64.070 62.300 0.036 0.000 1.024 180 V CB -0.662 31.004 31.823 -0.262 0.000 0.648 180 V HN 0.089 nan 8.190 nan 0.000 0.447 181 L N 1.358 122.650 121.223 0.114 0.000 1.955 181 L HA -0.076 4.287 4.340 0.038 0.000 0.213 181 L C -0.129 176.680 176.870 -0.102 0.000 1.072 181 L CA 2.606 57.365 54.840 -0.136 0.000 0.755 181 L CB -1.950 39.910 42.059 -0.332 0.000 0.888 181 L HN 0.255 nan 8.230 nan 0.000 0.432 182 P HA -0.074 nan 4.420 nan 0.000 0.218 182 P C 1.575 178.900 177.300 0.041 0.000 1.149 182 P CA 1.688 64.775 63.100 -0.022 0.000 0.817 182 P CB -0.448 31.246 31.700 -0.009 0.000 0.785 183 G N -0.362 108.483 108.800 0.074 0.000 2.470 183 G HA2 -0.155 3.828 3.960 0.038 0.000 0.220 183 G HA3 -0.155 3.828 3.960 0.038 0.000 0.220 183 G C 1.417 176.393 174.900 0.128 0.000 1.121 183 G CA 0.828 45.983 45.100 0.092 0.000 0.766 183 G HN 0.429 nan 8.290 nan 0.000 0.553 184 G N -0.375 108.570 108.800 0.241 0.000 3.337 184 G HA2 0.465 4.448 3.960 0.038 0.000 0.246 184 G HA3 0.465 4.448 3.960 0.038 0.000 0.246 184 G C 0.046 175.110 174.900 0.274 0.000 1.131 184 G CA -0.391 44.897 45.100 0.315 0.000 0.773 184 G HN 0.338 nan 8.290 nan 0.000 0.544 185 I N 0.212 120.873 120.570 0.153 0.000 2.465 185 I HA 0.215 4.408 4.170 0.038 0.000 0.291 185 I C 1.135 177.264 176.117 0.019 0.000 1.014 185 I CA -0.817 60.526 61.300 0.073 0.000 1.093 185 I CB 2.474 40.491 38.000 0.027 0.000 1.267 185 I HN -0.196 nan 8.210 nan 0.000 0.431 186 V N 4.873 124.781 119.914 -0.009 0.000 2.283 186 V HA -0.103 4.039 4.120 0.038 0.000 0.243 186 V C 1.388 177.466 176.094 -0.027 0.000 1.039 186 V CA 1.319 63.603 62.300 -0.025 0.000 1.016 186 V CB -0.587 31.213 31.823 -0.037 0.000 0.650 186 V HN 0.808 nan 8.190 nan 0.000 0.449 187 R N 1.650 122.126 120.500 -0.039 0.000 2.637 187 R HA 0.249 4.612 4.340 0.038 0.000 0.269 187 R C 0.092 176.383 176.300 -0.015 0.000 1.089 187 R CA -0.542 55.539 56.100 -0.031 0.000 1.177 187 R CB 0.582 30.856 30.300 -0.044 0.000 1.091 187 R HN 0.162 nan 8.270 nan 0.000 0.540 188 K N 2.608 123.003 120.400 -0.008 0.000 2.262 188 K HA 0.191 4.534 4.320 0.038 0.000 0.282 188 K C -0.354 176.251 176.600 0.008 0.000 1.066 188 K CA -0.474 55.814 56.287 0.002 0.000 0.901 188 K CB 0.642 33.145 32.500 0.005 0.000 1.089 188 K HN 0.502 nan 8.250 nan 0.000 0.476 189 L N 3.290 124.524 121.223 0.019 0.000 2.485 189 L HA 0.078 4.441 4.340 0.038 0.000 0.275 189 L C 1.192 178.085 176.870 0.039 0.000 1.207 189 L CA -0.145 54.719 54.840 0.039 0.000 0.855 189 L CB 0.307 42.414 42.059 0.079 0.000 1.114 189 L HN 0.809 nan 8.230 nan 0.000 0.485 190 G N 0.968 109.791 108.800 0.038 0.000 2.569 190 G HA2 0.031 4.014 3.960 0.038 0.000 0.249 190 G HA3 0.031 4.014 3.960 0.038 0.000 0.249 190 G C 0.456 175.382 174.900 0.043 0.000 1.216 190 G CA -0.462 44.657 45.100 0.032 0.000 0.845 190 G HN 0.754 nan 8.290 nan 0.000 0.568 191 D N 0.182 120.601 120.400 0.031 0.000 2.133 191 D HA -0.157 4.506 4.640 0.038 0.000 0.195 191 D C 2.456 178.773 176.300 0.028 0.000 0.997 191 D CA 1.589 55.606 54.000 0.029 0.000 0.840 191 D CB 0.118 40.928 40.800 0.017 0.000 0.947 191 D HN 0.706 nan 8.370 nan 0.000 0.452 192 E N 1.084 121.297 120.200 0.022 0.000 2.274 192 E HA -0.157 4.215 4.350 0.038 0.000 0.194 192 E C 1.347 177.967 176.600 0.033 0.000 0.996 192 E CA 0.787 57.195 56.400 0.013 0.000 0.840 192 E CB -0.374 29.331 29.700 0.010 0.000 0.772 192 E HN 0.429 nan 8.360 nan 0.000 0.491 193 E N -0.119 120.124 120.200 0.072 0.000 2.190 193 E HA -0.005 4.368 4.350 0.038 0.000 0.191 193 E C 1.887 178.625 176.600 0.230 0.000 0.978 193 E CA 0.695 57.186 56.400 0.152 0.000 0.839 193 E CB -0.097 29.675 29.700 0.121 0.000 0.787 193 E HN 0.136 nan 8.360 nan 0.000 0.473 194 M N 1.206 120.908 119.600 0.171 0.000 2.236 194 M HA 0.097 4.600 4.480 0.038 0.000 0.266 194 M C 2.105 178.481 176.300 0.126 0.000 1.070 194 M CA 1.196 56.634 55.300 0.229 0.000 1.137 194 M CB -0.187 32.499 32.600 0.142 0.000 1.378 194 M HN 0.043 nan 8.290 nan 0.000 0.426 195 A N 0.923 123.756 122.820 0.021 0.000 1.903 195 A HA -0.131 4.211 4.320 0.038 0.000 0.219 195 A C -0.383 177.122 177.584 -0.131 0.000 1.191 195 A CA 2.011 54.026 52.037 -0.037 0.000 0.638 195 A CB -2.369 16.602 19.000 -0.049 0.000 0.823 195 A HN 0.492 nan 8.150 nan 0.000 0.451 196 P HA -0.074 nan 4.420 nan 0.000 0.230 196 P C 0.506 177.525 177.300 -0.467 0.000 1.158 196 P CA 0.753 63.524 63.100 -0.548 0.000 0.769 196 P CB -0.124 30.918 31.700 -1.098 0.000 0.807 197 Y N -0.455 119.745 120.300 -0.166 0.000 2.365 197 Y HA 0.038 4.610 4.550 0.036 0.000 0.293 197 Y C 2.389 178.326 175.900 0.061 0.000 1.119 197 Y CA 0.911 59.010 58.100 -0.001 0.000 1.203 197 Y CB -0.359 38.135 38.460 0.057 0.000 1.026 197 Y HN -0.135 nan 8.280 nan 0.000 0.549 198 R N -0.662 119.936 120.500 0.163 0.000 2.093 198 R HA -0.073 4.290 4.340 0.038 0.000 0.224 198 R C 2.213 178.540 176.300 0.045 0.000 1.101 198 R CA 1.648 57.829 56.100 0.135 0.000 0.979 198 R CB -0.678 29.673 30.300 0.084 0.000 0.877 198 R HN 0.410 nan 8.270 nan 0.000 0.441 199 T N -0.597 113.925 114.554 -0.053 0.000 2.833 199 T HA -0.030 4.343 4.350 0.038 0.000 0.269 199 T C -1.061 173.525 174.700 -0.190 0.000 1.054 199 T CA 0.530 62.566 62.100 -0.106 0.000 1.135 199 T CB -1.074 67.719 68.868 -0.126 0.000 0.869 199 T HN 0.137 nan 8.240 nan 0.000 0.466 200 P HA 0.141 nan 4.420 nan 0.000 0.233 200 P C -0.177 176.645 177.300 -0.798 0.000 1.167 200 P CA 0.517 63.231 63.100 -0.644 0.000 0.770 200 P CB -0.199 30.920 31.700 -0.968 0.000 0.837 201 F N -0.379 119.532 119.950 -0.065 0.000 2.597 201 F HA 0.323 4.869 4.527 0.032 0.000 0.336 201 F C -1.616 174.150 175.800 -0.056 0.000 1.432 201 F CA -2.318 55.634 58.000 -0.079 0.000 1.120 201 F CB 0.659 39.614 39.000 -0.076 0.000 1.253 201 F HN -0.058 nan 8.300 nan 0.000 0.546 202 P HA 0.015 nan 4.420 nan 0.000 0.231 202 P C 0.402 177.721 177.300 0.033 0.000 1.168 202 P CA 0.906 64.025 63.100 0.032 0.000 0.779 202 P CB 0.430 32.126 31.700 -0.007 0.000 0.844 203 T N -5.873 108.703 114.554 0.037 0.000 2.906 203 T HA 0.463 4.836 4.350 0.038 0.000 0.295 203 T C -2.461 172.247 174.700 0.013 0.000 1.075 203 T CA -2.310 59.800 62.100 0.018 0.000 1.005 203 T CB 2.086 70.956 68.868 0.004 0.000 1.136 203 T HN -0.376 nan 8.240 nan 0.000 0.498 204 P HA -0.152 nan 4.420 nan 0.000 0.215 204 P C 1.585 178.866 177.300 -0.033 0.000 1.163 204 P CA 1.165 64.251 63.100 -0.023 0.000 0.894 204 P CB 0.121 31.810 31.700 -0.019 0.000 0.791 205 E N -0.467 119.720 120.200 -0.022 0.000 2.110 205 E HA -0.143 4.230 4.350 0.038 0.000 0.193 205 E C 2.095 178.671 176.600 -0.039 0.000 0.988 205 E CA 1.679 58.063 56.400 -0.027 0.000 0.804 205 E CB -0.826 28.866 29.700 -0.014 0.000 0.745 205 E HN 0.334 nan 8.360 nan 0.000 0.458 206 S N 0.387 116.078 115.700 -0.014 0.000 2.442 206 S HA -0.105 4.388 4.470 0.038 0.000 0.236 206 S C 1.724 176.351 174.600 0.044 0.000 1.007 206 S CA 0.669 58.874 58.200 0.010 0.000 0.965 206 S CB -0.175 63.054 63.200 0.050 0.000 0.773 206 S HN 0.147 nan 8.310 nan 0.000 0.504 207 R N 0.502 120.972 120.500 -0.052 0.000 2.317 207 R HA 0.330 4.692 4.340 0.038 0.000 0.208 207 R C 2.287 178.395 176.300 -0.321 0.000 0.914 207 R CA -0.073 55.874 56.100 -0.255 0.000 1.060 207 R CB -0.071 30.072 30.300 -0.262 0.000 1.015 207 R HN 0.398 nan 8.270 nan 0.000 0.498 208 R N 0.820 121.166 120.500 -0.257 0.000 2.113 208 R HA -0.149 4.214 4.340 0.038 0.000 0.244 208 R C -0.811 175.260 176.300 -0.381 0.000 1.142 208 R CA 1.686 57.636 56.100 -0.249 0.000 0.953 208 R CB -1.194 29.023 30.300 -0.139 0.000 0.860 208 R HN 0.184 nan 8.270 nan 0.000 0.438 209 P HA -0.084 nan 4.420 nan 0.000 0.218 209 P C 1.268 178.352 177.300 -0.361 0.000 1.149 209 P CA 0.974 63.640 63.100 -0.722 0.000 0.817 209 P CB 0.058 31.034 31.700 -1.207 0.000 0.785 210 V N -0.577 119.069 119.914 -0.448 0.000 2.548 210 V HA -0.165 3.977 4.120 0.038 0.000 0.249 210 V C 2.287 178.199 176.094 -0.303 0.000 1.055 210 V CA 1.305 63.377 62.300 -0.381 0.000 1.065 210 V CB -1.055 30.358 31.823 -0.684 0.000 0.681 210 V HN 0.068 nan 8.190 nan 0.000 0.462 211 L N 0.891 121.961 121.223 -0.255 0.000 2.131 211 L HA 0.136 4.499 4.340 0.038 0.000 0.206 211 L C 2.421 179.261 176.870 -0.050 0.000 1.087 211 L CA 2.057 56.800 54.840 -0.163 0.000 0.767 211 L CB -0.851 41.123 42.059 -0.143 0.000 0.917 211 L HN 0.171 nan 8.230 nan 0.000 0.441 212 A N -0.709 122.068 122.820 -0.073 0.000 1.908 212 A HA -0.213 4.130 4.320 0.038 0.000 0.218 212 A C 2.110 179.710 177.584 0.026 0.000 1.181 212 A CA 1.862 53.880 52.037 -0.030 0.000 0.627 212 A CB -1.026 17.933 19.000 -0.068 0.000 0.818 212 A HN 0.440 nan 8.150 nan 0.000 0.445 213 F N 0.579 120.502 119.950 -0.045 0.000 2.102 213 F HA -0.056 4.512 4.527 0.069 0.000 0.298 213 F C -0.199 175.729 175.800 0.213 0.000 1.105 213 F CA 1.499 59.405 58.000 -0.157 0.000 1.239 213 F CB -1.328 37.513 39.000 -0.266 0.000 0.991 213 F HN 0.225 nan 8.300 nan 0.000 0.474 214 P HA -0.154 nan 4.420 nan 0.000 0.220 214 P C 1.256 178.853 177.300 0.495 0.000 1.148 214 P CA 1.524 65.036 63.100 0.686 0.000 0.803 214 P CB -0.193 31.945 31.700 0.730 0.000 0.782 215 R N -0.307 120.400 120.500 0.344 0.000 2.280 215 R HA -0.011 4.351 4.340 0.038 0.000 0.207 215 R C 1.919 178.370 176.300 0.252 0.000 1.043 215 R CA 0.637 56.894 56.100 0.262 0.000 1.006 215 R CB -0.178 30.232 30.300 0.183 0.000 0.885 215 R HN 0.190 nan 8.270 nan 0.000 0.467 216 E N 0.468 120.846 120.200 0.297 0.000 2.385 216 E HA 0.032 4.405 4.350 0.038 0.000 0.194 216 E C 0.280 177.189 176.600 0.514 0.000 1.013 216 E CA 0.105 56.688 56.400 0.306 0.000 0.866 216 E CB 0.198 29.953 29.700 0.091 0.000 0.832 216 E HN 0.289 nan 8.360 nan 0.000 0.500 217 L N 4.333 125.925 121.223 0.614 0.000 2.601 217 L HA -0.030 4.333 4.340 0.038 0.000 0.277 217 L C -1.887 175.075 176.870 0.155 0.000 1.219 217 L CA -0.770 54.300 54.840 0.383 0.000 0.915 217 L CB -0.104 42.068 42.059 0.189 0.000 1.160 217 L HN -0.165 nan 8.230 nan 0.000 0.494 218 P HA 0.234 nan 4.420 nan 0.000 0.268 218 P C -0.678 176.721 177.300 0.166 0.000 1.541 218 P CA 0.224 63.422 63.100 0.163 0.000 1.093 218 P CB 0.046 31.719 31.700 -0.046 0.000 1.551 219 I N 1.774 122.375 120.570 0.051 0.000 2.466 219 I HA 0.455 4.647 4.170 0.038 0.000 0.289 219 I C 0.566 176.567 176.117 -0.193 0.000 1.026 219 I CA -1.118 60.062 61.300 -0.200 0.000 1.078 219 I CB 1.939 39.500 38.000 -0.732 0.000 1.249 219 I HN 0.236 nan 8.210 nan 0.000 0.429 220 A N 4.623 127.334 122.820 -0.181 0.000 2.745 220 A HA -0.077 4.266 4.320 0.038 0.000 0.296 220 A C 1.378 178.734 177.584 -0.380 0.000 1.500 220 A CA 1.051 52.961 52.037 -0.212 0.000 0.766 220 A CB -1.899 17.039 19.000 -0.102 0.000 1.030 220 A HN 1.966 nan 8.150 nan 0.000 0.489 221 G N -1.855 106.392 108.800 -0.923 0.000 2.179 221 G HA2 -0.093 3.890 3.960 0.038 0.000 0.260 221 G HA3 -0.093 3.890 3.960 0.038 0.000 0.260 221 G C -0.215 174.360 174.900 -0.541 0.000 0.977 221 G CA 1.253 45.624 45.100 -1.215 0.000 0.641 221 G HN 2.381 nan 8.290 nan 0.000 0.533 222 E N -0.051 120.013 120.200 -0.227 0.000 2.356 222 E HA 0.596 4.969 4.350 0.038 0.000 0.275 222 E C -3.200 173.464 176.600 0.107 0.000 0.904 222 E CA -2.593 53.807 56.400 -0.000 0.000 0.757 222 E CB 2.793 32.494 29.700 0.002 0.000 1.232 222 E HN 0.104 nan 8.360 nan 0.000 0.442 223 P HA -0.004 nan 4.420 nan 0.000 0.268 223 P C 0.345 177.758 177.300 0.188 0.000 1.204 223 P CA 0.172 63.367 63.100 0.158 0.000 0.768 223 P CB 1.346 33.160 31.700 0.189 0.000 0.842 224 A N 4.285 127.193 122.820 0.147 0.000 1.902 224 A HA -0.222 4.120 4.320 0.038 0.000 0.217 224 A C 1.743 179.470 177.584 0.238 0.000 1.181 224 A CA 2.068 54.200 52.037 0.158 0.000 0.623 224 A CB -1.219 17.838 19.000 0.094 0.000 0.818 224 A HN 0.605 nan 8.150 nan 0.000 0.443 225 D N 0.206 120.760 120.400 0.257 0.000 2.123 225 D HA -0.139 4.523 4.640 0.038 0.000 0.196 225 D C 1.666 178.262 176.300 0.495 0.000 0.992 225 D CA 1.753 55.963 54.000 0.350 0.000 0.833 225 D CB -1.094 39.916 40.800 0.350 0.000 0.954 225 D HN 0.244 nan 8.370 nan 0.000 0.455 226 V N -0.354 119.804 119.914 0.406 0.000 2.358 226 V HA -0.222 3.920 4.120 0.038 0.000 0.246 226 V C 2.355 178.537 176.094 0.146 0.000 1.047 226 V CA 1.411 63.821 62.300 0.184 0.000 1.035 226 V CB -0.924 30.948 31.823 0.081 0.000 0.658 226 V HN 0.128 nan 8.190 nan 0.000 0.452 227 Y N 1.134 121.489 120.300 0.091 0.000 2.145 227 Y HA -0.275 4.294 4.550 0.032 0.000 0.286 227 Y C 2.650 178.599 175.900 0.083 0.000 1.145 227 Y CA 2.357 60.490 58.100 0.056 0.000 1.148 227 Y CB -0.013 38.474 38.460 0.045 0.000 0.981 227 Y HN 0.274 nan 8.280 nan 0.000 0.507 228 E N -0.185 120.201 120.200 0.309 0.000 2.077 228 E HA -0.171 4.201 4.350 0.038 0.000 0.193 228 E C 2.226 178.943 176.600 0.195 0.000 0.989 228 E CA 1.313 57.854 56.400 0.235 0.000 0.800 228 E CB -0.406 29.428 29.700 0.224 0.000 0.746 228 E HN 0.496 nan 8.360 nan 0.000 0.452 229 A N 0.174 123.145 122.820 0.251 0.000 1.933 229 A HA -0.129 4.214 4.320 0.038 0.000 0.218 229 A C 2.134 179.841 177.584 0.205 0.000 1.175 229 A CA 1.179 53.392 52.037 0.295 0.000 0.628 229 A CB -0.532 18.732 19.000 0.439 0.000 0.814 229 A HN 0.300 nan 8.150 nan 0.000 0.444 230 L N -1.237 120.031 121.223 0.074 0.000 2.179 230 L HA -0.144 4.219 4.340 0.038 0.000 0.208 230 L C 2.772 179.698 176.870 0.095 0.000 1.096 230 L CA 0.849 55.731 54.840 0.069 0.000 0.779 230 L CB -0.596 41.433 42.059 -0.051 0.000 0.922 230 L HN 0.466 nan 8.230 nan 0.000 0.443 231 Q N -0.139 119.651 119.800 -0.017 0.000 2.061 231 Q HA -0.191 4.172 4.340 0.038 0.000 0.204 231 Q C 2.457 178.509 176.000 0.085 0.000 0.984 231 Q CA 1.957 57.762 55.803 0.003 0.000 0.846 231 Q CB -0.132 28.607 28.738 0.002 0.000 0.902 231 Q HN 0.402 nan 8.270 nan 0.000 0.421 232 S N 0.608 116.376 115.700 0.113 0.000 2.370 232 S HA -0.184 4.309 4.470 0.038 0.000 0.226 232 S C 2.020 176.688 174.600 0.114 0.000 1.033 232 S CA 1.098 59.371 58.200 0.121 0.000 1.011 232 S CB -0.279 63.017 63.200 0.161 0.000 0.852 232 S HN 0.506 nan 8.310 nan 0.000 0.457 233 A N 0.849 123.760 122.820 0.152 0.000 1.930 233 A HA -0.114 4.229 4.320 0.038 0.000 0.217 233 A C 1.774 179.303 177.584 -0.092 0.000 1.175 233 A CA 1.584 53.684 52.037 0.105 0.000 0.627 233 A CB -0.800 18.331 19.000 0.218 0.000 0.815 233 A HN 0.554 nan 8.150 nan 0.000 0.443 234 H N -0.564 118.460 119.070 -0.077 0.000 2.423 234 H HA 0.134 4.712 4.556 0.036 0.000 0.297 234 H C 2.412 177.666 175.328 -0.122 0.000 1.075 234 H CA 1.335 57.284 56.048 -0.164 0.000 1.342 234 H CB -0.051 29.651 29.762 -0.100 0.000 1.395 234 H HN 0.514 nan 8.280 nan 0.000 0.530 235 A N 0.789 123.631 122.820 0.037 0.000 1.883 235 A HA -0.174 4.169 4.320 0.038 0.000 0.217 235 A C 2.519 180.075 177.584 -0.047 0.000 1.186 235 A CA 1.716 53.751 52.037 -0.004 0.000 0.624 235 A CB -1.142 17.869 19.000 0.019 0.000 0.822 235 A HN 0.479 nan 8.150 nan 0.000 0.444 236 A N -0.698 122.098 122.820 -0.040 0.000 1.902 236 A HA -0.027 4.316 4.320 0.038 0.000 0.217 236 A C 2.139 179.655 177.584 -0.113 0.000 1.181 236 A CA 1.714 53.723 52.037 -0.047 0.000 0.623 236 A CB -0.613 18.388 19.000 0.001 0.000 0.818 236 A HN 0.675 nan 8.150 nan 0.000 0.443 237 L N -0.186 120.920 121.223 -0.196 0.000 2.046 237 L HA -0.087 4.275 4.340 0.038 0.000 0.208 237 L C 2.657 179.343 176.870 -0.307 0.000 1.077 237 L CA 2.225 56.880 54.840 -0.309 0.000 0.747 237 L CB -0.672 41.041 42.059 -0.576 0.000 0.896 237 L HN 0.335 nan 8.230 nan 0.000 0.432 238 A N -0.848 121.821 122.820 -0.251 0.000 2.019 238 A HA 0.013 4.356 4.320 0.038 0.000 0.219 238 A C 2.233 179.700 177.584 -0.195 0.000 1.164 238 A CA 1.475 53.370 52.037 -0.237 0.000 0.644 238 A CB -0.881 18.013 19.000 -0.177 0.000 0.805 238 A HN 0.542 nan 8.150 nan 0.000 0.449 239 A N -0.025 122.699 122.820 -0.160 0.000 2.275 239 A HA 0.388 4.731 4.320 0.038 0.000 0.212 239 A C 1.345 178.835 177.584 -0.157 0.000 1.201 239 A CA 0.663 52.623 52.037 -0.129 0.000 0.843 239 A CB -0.564 18.387 19.000 -0.082 0.000 0.873 239 A HN 0.701 nan 8.150 nan 0.000 0.492 240 S N -0.079 115.477 115.700 -0.241 0.000 2.603 240 S HA 0.342 4.835 4.470 0.038 0.000 0.268 240 S C 0.866 175.241 174.600 -0.375 0.000 1.317 240 S CA 0.288 58.282 58.200 -0.344 0.000 1.012 240 S CB 1.338 64.147 63.200 -0.653 0.000 0.926 240 S HN 0.763 nan 8.310 nan 0.000 0.539 241 S N -0.165 115.348 115.700 -0.313 0.000 2.578 241 S HA 0.195 4.688 4.470 0.038 0.000 0.228 241 S C 0.197 174.724 174.600 -0.123 0.000 1.022 241 S CA -0.691 57.402 58.200 -0.178 0.000 0.967 241 S CB -0.720 62.437 63.200 -0.071 0.000 0.914 241 S HN 0.836 nan 8.310 nan 0.000 0.515 242 Y N 1.324 121.628 120.300 0.006 0.000 2.314 242 Y HA 0.735 5.308 4.550 0.037 0.000 0.334 242 Y C -3.031 172.922 175.900 0.089 0.000 1.266 242 Y CA -3.503 54.610 58.100 0.022 0.000 1.391 242 Y CB -1.190 37.274 38.460 0.008 0.000 1.306 242 Y HN -0.097 nan 8.280 nan 0.000 0.558 243 P HA 0.201 nan 4.420 nan 0.000 0.268 243 P C -1.233 176.462 177.300 0.659 0.000 1.205 243 P CA -0.188 63.152 63.100 0.401 0.000 0.771 243 P CB 0.607 32.492 31.700 0.307 0.000 0.858 244 K N 1.959 122.667 120.400 0.513 0.000 2.426 244 K HA 0.679 5.022 4.320 0.038 0.000 0.251 244 K C -1.365 175.317 176.600 0.136 0.000 0.941 244 K CA -0.907 55.650 56.287 0.451 0.000 0.808 244 K CB 1.855 34.585 32.500 0.384 0.000 1.265 244 K HN 0.172 nan 8.250 nan 0.000 0.432 245 L N 2.875 123.999 121.223 -0.165 0.000 2.406 245 L HA 0.412 4.774 4.340 0.038 0.000 0.272 245 L C -1.819 174.666 176.870 -0.642 0.000 0.980 245 L CA -0.753 53.727 54.840 -0.599 0.000 0.831 245 L CB 1.680 43.022 42.059 -1.194 0.000 1.253 245 L HN 0.513 nan 8.230 nan 0.000 0.406 246 L N 5.054 125.854 121.223 -0.706 0.000 2.287 246 L HA 0.629 4.992 4.340 0.038 0.000 0.287 246 L C -1.234 175.261 176.870 -0.625 0.000 1.022 246 L CA 0.128 54.480 54.840 -0.814 0.000 0.814 246 L CB 0.748 42.405 42.059 -0.671 0.000 1.217 246 L HN 0.338 nan 8.230 nan 0.000 0.420 247 F N 2.978 122.742 119.950 -0.309 0.000 2.385 247 F HA 0.651 5.200 4.527 0.037 0.000 0.336 247 F C 0.849 176.550 175.800 -0.166 0.000 1.100 247 F CA -0.193 57.688 58.000 -0.198 0.000 1.116 247 F CB 1.904 40.818 39.000 -0.144 0.000 1.166 247 F HN 0.483 nan 8.300 nan 0.000 0.511 248 T N 1.326 115.895 114.554 0.025 0.000 2.912 248 T HA 0.698 5.071 4.350 0.038 0.000 0.299 248 T C -0.204 174.460 174.700 -0.060 0.000 1.052 248 T CA -0.539 61.543 62.100 -0.029 0.000 0.996 248 T CB 1.149 69.986 68.868 -0.052 0.000 1.070 248 T HN 0.839 nan 8.240 nan 0.000 0.465 249 G N 1.493 110.253 108.800 -0.066 0.000 2.552 249 G HA2 0.615 4.597 3.960 0.038 0.000 0.318 249 G HA3 0.615 4.597 3.960 0.038 0.000 0.318 249 G C -1.191 173.679 174.900 -0.049 0.000 1.240 249 G CA -0.551 44.508 45.100 -0.069 0.000 1.002 249 G HN 0.691 nan 8.290 nan 0.000 0.493 250 E N -0.156 120.027 120.200 -0.028 0.000 2.216 250 E HA 0.438 4.811 4.350 0.038 0.000 0.260 250 E C -1.955 174.631 176.600 -0.024 0.000 0.880 250 E CA -1.894 54.490 56.400 -0.026 0.000 0.765 250 E CB 2.569 32.259 29.700 -0.017 0.000 1.174 250 E HN 0.152 nan 8.360 nan 0.000 0.417 251 P HA 0.165 nan 4.420 nan 0.000 0.245 251 P C 0.579 177.830 177.300 -0.081 0.000 1.206 251 P CA 0.825 63.892 63.100 -0.055 0.000 0.781 251 P CB 0.327 31.993 31.700 -0.057 0.000 0.994 252 G N 0.210 108.958 108.800 -0.087 0.000 2.645 252 G HA2 -0.059 3.924 3.960 0.038 0.000 0.239 252 G HA3 -0.059 3.924 3.960 0.038 0.000 0.239 252 G C 0.443 175.224 174.900 -0.198 0.000 1.331 252 G CA 0.074 45.099 45.100 -0.124 0.000 0.890 252 G HN 0.508 nan 8.290 nan 0.000 0.572 253 A N -2.531 120.100 122.820 -0.314 0.000 1.761 253 A HA 0.664 5.007 4.320 0.038 0.000 0.168 253 A C 2.181 179.180 177.584 -0.975 0.000 1.884 253 A CA 0.946 52.597 52.037 -0.644 0.000 1.217 253 A CB -0.377 18.276 19.000 -0.578 0.000 0.934 253 A HN 1.130 nan 8.150 nan 0.000 0.682 254 L N 0.641 121.378 121.223 -0.811 0.000 2.217 254 L HA 0.067 4.430 4.340 0.038 0.000 0.211 254 L C -0.378 176.171 176.870 -0.534 0.000 1.107 254 L CA 0.760 55.174 54.840 -0.711 0.000 0.783 254 L CB 0.126 41.868 42.059 -0.528 0.000 0.919 254 L HN 0.184 nan 8.230 nan 0.000 0.442 255 V N -0.278 119.398 119.914 -0.397 0.000 2.447 255 V HA 0.211 4.354 4.120 0.038 0.000 0.292 255 V C 0.041 176.072 176.094 -0.104 0.000 1.021 255 V CA -0.750 61.417 62.300 -0.222 0.000 0.850 255 V CB 1.577 33.226 31.823 -0.290 0.000 1.005 255 V HN 0.206 nan 8.190 nan 0.000 0.426 256 S N 5.045 120.744 115.700 -0.001 0.000 2.601 256 S HA 0.473 4.966 4.470 0.038 0.000 0.271 256 S C -1.745 172.889 174.600 0.056 0.000 1.305 256 S CA -1.200 57.007 58.200 0.010 0.000 1.022 256 S CB 1.596 64.813 63.200 0.027 0.000 0.940 256 S HN 0.456 nan 8.310 nan 0.000 0.525 257 P HA -0.111 nan 4.420 nan 0.000 0.215 257 P C 1.424 178.742 177.300 0.031 0.000 1.153 257 P CA 1.125 64.230 63.100 0.007 0.000 0.853 257 P CB 0.062 31.758 31.700 -0.008 0.000 0.788 258 E N -1.588 118.651 120.200 0.065 0.000 2.106 258 E HA -0.161 4.212 4.350 0.038 0.000 0.192 258 E C 1.842 178.521 176.600 0.131 0.000 0.984 258 E CA 0.872 57.321 56.400 0.082 0.000 0.806 258 E CB -0.670 29.086 29.700 0.093 0.000 0.750 258 E HN 0.252 nan 8.360 nan 0.000 0.458 259 F N 1.546 121.521 119.950 0.041 0.000 2.146 259 F HA -0.091 4.458 4.527 0.037 0.000 0.298 259 F C 2.205 178.070 175.800 0.107 0.000 1.096 259 F CA 1.343 59.379 58.000 0.061 0.000 1.275 259 F CB -0.482 38.529 39.000 0.019 0.000 1.008 259 F HN -0.056 nan 8.300 nan 0.000 0.480 260 A N 0.107 122.836 122.820 -0.152 0.000 1.908 260 A HA -0.272 4.071 4.320 0.038 0.000 0.218 260 A C 2.278 179.790 177.584 -0.120 0.000 1.181 260 A CA 1.989 53.920 52.037 -0.176 0.000 0.627 260 A CB -1.145 17.814 19.000 -0.070 0.000 0.818 260 A HN 0.587 nan 8.150 nan 0.000 0.445 261 E N -0.767 119.389 120.200 -0.074 0.000 2.031 261 E HA -0.236 4.137 4.350 0.038 0.000 0.193 261 E C 2.350 178.916 176.600 -0.058 0.000 0.994 261 E CA 1.312 57.680 56.400 -0.055 0.000 0.800 261 E CB -0.114 29.570 29.700 -0.028 0.000 0.752 261 E HN 0.572 nan 8.360 nan 0.000 0.447 262 R N -0.624 119.845 120.500 -0.051 0.000 2.073 262 R HA -0.159 4.204 4.340 0.038 0.000 0.234 262 R C 2.274 178.531 176.300 -0.072 0.000 1.134 262 R CA 1.627 57.707 56.100 -0.034 0.000 0.952 262 R CB -0.386 29.937 30.300 0.038 0.000 0.850 262 R HN 0.207 nan 8.270 nan 0.000 0.433 263 F N 0.703 120.447 119.950 -0.344 0.000 2.069 263 F HA -0.204 4.345 4.527 0.038 0.000 0.298 263 F C 2.151 177.848 175.800 -0.173 0.000 1.113 263 F CA 1.749 59.555 58.000 -0.322 0.000 1.214 263 F CB -0.490 38.157 39.000 -0.588 0.000 0.978 263 F HN 0.096 nan 8.300 nan 0.000 0.474 264 A N 0.163 122.969 122.820 -0.023 0.000 1.902 264 A HA -0.100 4.243 4.320 0.038 0.000 0.217 264 A C 2.347 179.852 177.584 -0.132 0.000 1.181 264 A CA 1.811 53.805 52.037 -0.073 0.000 0.623 264 A CB -1.561 17.401 19.000 -0.064 0.000 0.818 264 A HN 0.501 nan 8.150 nan 0.000 0.443 265 A N 0.176 122.926 122.820 -0.116 0.000 1.969 265 A HA -0.046 4.297 4.320 0.038 0.000 0.218 265 A C 2.440 179.944 177.584 -0.134 0.000 1.169 265 A CA 2.089 54.064 52.037 -0.104 0.000 0.635 265 A CB -0.822 18.134 19.000 -0.073 0.000 0.810 265 A HN 1.018 nan 8.150 nan 0.000 0.445 266 S N -0.715 114.871 115.700 -0.191 0.000 2.453 266 S HA 0.148 4.641 4.470 0.038 0.000 0.231 266 S C 0.794 175.239 174.600 -0.259 0.000 1.005 266 S CA 0.103 58.173 58.200 -0.217 0.000 0.949 266 S CB -0.585 62.462 63.200 -0.254 0.000 0.774 266 S HN 0.387 nan 8.310 nan 0.000 0.510 267 L N 1.081 122.123 121.223 -0.303 0.000 2.469 267 L HA 0.396 4.759 4.340 0.038 0.000 0.253 267 L C 0.191 176.952 176.870 -0.182 0.000 1.143 267 L CA -0.712 53.960 54.840 -0.280 0.000 0.804 267 L CB 0.584 42.459 42.059 -0.306 0.000 1.214 267 L HN -0.007 nan 8.230 nan 0.000 0.476 268 T N 0.919 115.367 114.554 -0.175 0.000 2.743 268 T HA 0.278 4.651 4.350 0.038 0.000 0.293 268 T C 0.123 174.762 174.700 -0.102 0.000 0.945 268 T CA -0.317 61.705 62.100 -0.131 0.000 1.030 268 T CB 0.368 69.153 68.868 -0.139 0.000 0.912 268 T HN 0.539 nan 8.240 nan 0.000 0.483 269 R N -0.108 120.359 120.500 -0.055 0.000 3.423 269 R HA -0.150 4.213 4.340 0.038 0.000 0.271 269 R C -0.367 175.953 176.300 0.033 0.000 1.093 269 R CA 0.029 56.127 56.100 -0.003 0.000 0.730 269 R CB -2.233 28.076 30.300 0.015 0.000 1.190 269 R HN 0.599 nan 8.270 nan 0.000 0.437 270 C N 1.019 120.316 119.300 -0.005 0.000 2.281 270 C HA 0.745 5.228 4.460 0.038 0.000 0.323 270 C C 0.866 175.829 174.990 -0.045 0.000 1.270 270 C CA -0.102 58.920 59.018 0.007 0.000 1.559 270 C CB 0.296 28.041 27.740 0.008 0.000 2.239 270 C HN 0.533 nan 8.230 nan 0.000 0.488 271 A N 5.521 128.298 122.820 -0.071 0.000 2.327 271 A HA 0.661 5.004 4.320 0.038 0.000 0.283 271 A C -0.720 176.727 177.584 -0.227 0.000 1.127 271 A CA -0.432 51.528 52.037 -0.128 0.000 0.810 271 A CB 0.522 19.451 19.000 -0.119 0.000 1.066 271 A HN 0.997 nan 8.150 nan 0.000 0.492 272 L N 2.799 123.903 121.223 -0.197 0.000 2.296 272 L HA 0.654 5.017 4.340 0.038 0.000 0.286 272 L C -0.810 175.913 176.870 -0.245 0.000 1.023 272 L CA -0.098 54.604 54.840 -0.230 0.000 0.812 272 L CB 0.897 42.868 42.059 -0.147 0.000 1.223 272 L HN 0.564 nan 8.230 nan 0.000 0.421 273 I N 5.300 125.670 120.570 -0.333 0.000 2.382 273 I HA 0.443 4.635 4.170 0.038 0.000 0.286 273 I C -0.231 175.810 176.117 -0.127 0.000 1.002 273 I CA -0.618 60.527 61.300 -0.258 0.000 1.135 273 I CB 1.269 39.007 38.000 -0.436 0.000 1.288 273 I HN 0.500 nan 8.210 nan 0.000 0.448 274 R N 6.068 126.520 120.500 -0.080 0.000 2.221 274 R HA 0.403 4.766 4.340 0.038 0.000 0.327 274 R C 0.544 176.801 176.300 -0.072 0.000 1.033 274 R CA -0.448 55.613 56.100 -0.066 0.000 0.887 274 R CB 1.319 31.585 30.300 -0.056 0.000 1.057 274 R HN 0.680 nan 8.270 nan 0.000 0.455 275 L N 1.912 123.051 121.223 -0.141 0.000 2.375 275 L HA 0.174 4.536 4.340 0.038 0.000 0.215 275 L C 1.225 177.912 176.870 -0.304 0.000 1.108 275 L CA 0.685 55.323 54.840 -0.336 0.000 0.830 275 L CB -0.186 41.439 42.059 -0.723 0.000 0.959 275 L HN 1.035 nan 8.230 nan 0.000 0.457 276 G N -0.015 108.699 108.800 -0.145 0.000 2.512 276 G HA2 -0.156 3.827 3.960 0.038 0.000 0.210 276 G HA3 -0.156 3.827 3.960 0.038 0.000 0.210 276 G C -0.152 174.776 174.900 0.046 0.000 1.295 276 G CA -0.508 44.584 45.100 -0.013 0.000 0.934 276 G HN 0.372 nan 8.290 nan 0.000 0.554 277 A N 0.121 123.013 122.820 0.120 0.000 2.553 277 A HA 0.625 4.967 4.320 0.038 0.000 0.258 277 A C 1.081 178.794 177.584 0.215 0.000 1.069 277 A CA 1.888 53.991 52.037 0.111 0.000 0.767 277 A CB -0.521 18.520 19.000 0.067 0.000 0.997 277 A HN 2.581 nan 8.150 nan 0.000 0.512 278 G N 1.194 110.066 108.800 0.120 0.000 2.702 278 G HA2 0.506 4.489 3.960 0.038 0.000 0.296 278 G HA3 0.506 4.489 3.960 0.038 0.000 0.296 278 G C -0.478 174.435 174.900 0.022 0.000 1.463 278 G CA -0.614 44.566 45.100 0.132 0.000 0.890 278 G HN 0.588 nan 8.290 nan 0.000 0.534 279 L N -0.727 120.502 121.223 0.011 0.000 2.692 279 L HA 0.476 4.839 4.340 0.038 0.000 0.213 279 L C 1.742 178.587 176.870 -0.042 0.000 1.546 279 L CA -0.427 54.398 54.840 -0.026 0.000 2.855 279 L CB 0.040 42.095 42.059 -0.005 0.000 2.652 279 L HN 0.661 nan 8.230 nan 0.000 0.901 280 H N -1.129 117.834 119.070 -0.179 0.000 2.406 280 H HA 0.139 4.717 4.556 0.036 0.000 0.304 280 H C -0.003 175.068 175.328 -0.428 0.000 1.042 280 H CA 0.583 56.401 56.048 -0.382 0.000 1.360 280 H CB 0.219 29.646 29.762 -0.559 0.000 1.448 280 H HN 0.211 nan 8.280 nan 0.000 0.553 281 Y N 1.911 122.148 120.300 -0.104 0.000 2.667 281 Y HA 0.155 4.726 4.550 0.035 0.000 0.340 281 Y C 1.112 176.931 175.900 -0.135 0.000 1.303 281 Y CA -0.225 57.767 58.100 -0.180 0.000 1.769 281 Y CB -0.229 38.160 38.460 -0.117 0.000 1.804 281 Y HN 0.184 nan 8.280 nan 0.000 0.451 282 L N 0.060 121.238 121.223 -0.075 0.000 2.131 282 L HA -0.260 4.103 4.340 0.038 0.000 0.210 282 L C 1.831 178.705 176.870 0.008 0.000 1.092 282 L CA 1.177 56.026 54.840 0.014 0.000 0.759 282 L CB -0.191 41.857 42.059 -0.018 0.000 0.903 282 L HN 0.479 nan 8.230 nan 0.000 0.435 283 Q N -0.207 119.543 119.800 -0.084 0.000 2.135 283 Q HA -0.206 4.157 4.340 0.038 0.000 0.204 283 Q C 2.047 177.998 176.000 -0.083 0.000 0.981 283 Q CA 1.287 57.023 55.803 -0.112 0.000 0.856 283 Q CB -0.149 28.423 28.738 -0.276 0.000 0.902 283 Q HN 0.370 nan 8.270 nan 0.000 0.425 284 E N 0.231 120.392 120.200 -0.066 0.000 2.285 284 E HA -0.102 4.271 4.350 0.038 0.000 0.194 284 E C 0.779 177.317 176.600 -0.104 0.000 0.997 284 E CA 0.747 57.108 56.400 -0.066 0.000 0.845 284 E CB 0.149 29.831 29.700 -0.030 0.000 0.782 284 E HN 0.445 nan 8.360 nan 0.000 0.491 285 D N -0.637 119.665 120.400 -0.163 0.000 2.388 285 D HA 0.001 4.663 4.640 0.038 0.000 0.208 285 D C 0.629 176.568 176.300 -0.601 0.000 1.035 285 D CA 0.510 54.283 54.000 -0.377 0.000 0.875 285 D CB 0.372 40.897 40.800 -0.459 0.000 0.984 285 D HN 0.249 nan 8.370 nan 0.000 0.508 286 H N -0.237 118.805 119.070 -0.047 0.000 2.562 286 H HA 0.420 4.999 4.556 0.037 0.000 0.249 286 H C 1.252 176.543 175.328 -0.062 0.000 1.195 286 H CA -0.197 55.821 56.048 -0.051 0.000 0.938 286 H CB 0.755 30.479 29.762 -0.063 0.000 1.891 286 H HN -0.023 nan 8.280 nan 0.000 0.595 287 A N 0.905 123.728 122.820 0.005 0.000 1.892 287 A HA -0.215 4.128 4.320 0.038 0.000 0.218 287 A C 1.814 179.414 177.584 0.027 0.000 1.188 287 A CA 2.013 54.054 52.037 0.006 0.000 0.631 287 A CB -0.038 18.953 19.000 -0.015 0.000 0.822 287 A HN 0.235 nan 8.150 nan 0.000 0.447 288 D N 0.233 120.652 120.400 0.032 0.000 2.084 288 D HA -0.060 4.603 4.640 0.038 0.000 0.194 288 D C 2.214 178.550 176.300 0.060 0.000 0.990 288 D CA 1.792 55.819 54.000 0.044 0.000 0.826 288 D CB -0.686 40.139 40.800 0.042 0.000 0.971 288 D HN 0.439 nan 8.370 nan 0.000 0.453 289 A N 0.416 123.281 122.820 0.076 0.000 1.902 289 A HA -0.126 4.217 4.320 0.038 0.000 0.217 289 A C 2.368 179.995 177.584 0.071 0.000 1.181 289 A CA 1.016 53.106 52.037 0.089 0.000 0.623 289 A CB -0.754 18.310 19.000 0.107 0.000 0.818 289 A HN 0.200 nan 8.150 nan 0.000 0.443 290 I N -0.514 120.025 120.570 -0.051 0.000 2.202 290 I HA -0.152 4.041 4.170 0.038 0.000 0.242 290 I C 2.751 178.864 176.117 -0.008 0.000 1.091 290 I CA 1.075 62.211 61.300 -0.275 0.000 1.368 290 I CB -0.691 37.039 38.000 -0.449 0.000 1.058 290 I HN 0.381 nan 8.210 nan 0.000 0.410 291 G N 1.031 109.865 108.800 0.056 0.000 2.459 291 G HA2 -0.221 3.762 3.960 0.038 0.000 0.217 291 G HA3 -0.221 3.762 3.960 0.038 0.000 0.217 291 G C 1.754 176.733 174.900 0.130 0.000 1.183 291 G CA 0.459 45.629 45.100 0.115 0.000 0.776 291 G HN 0.159 nan 8.290 nan 0.000 0.552 292 R N 0.856 121.423 120.500 0.111 0.000 2.081 292 R HA -0.009 4.353 4.340 0.038 0.000 0.235 292 R C 2.886 179.276 176.300 0.150 0.000 1.131 292 R CA 1.334 57.503 56.100 0.114 0.000 0.960 292 R CB -1.202 29.154 30.300 0.093 0.000 0.856 292 R HN 0.360 nan 8.270 nan 0.000 0.436 293 S N 0.774 116.590 115.700 0.193 0.000 2.355 293 S HA -0.073 4.420 4.470 0.038 0.000 0.222 293 S C 2.245 177.006 174.600 0.269 0.000 1.031 293 S CA 1.268 59.611 58.200 0.239 0.000 0.993 293 S CB -0.278 63.154 63.200 0.387 0.000 0.859 293 S HN 0.039 nan 8.310 nan 0.000 0.453 294 V N 2.134 122.230 119.914 0.303 0.000 2.343 294 V HA -0.205 3.938 4.120 0.038 0.000 0.247 294 V C 2.666 178.943 176.094 0.304 0.000 1.051 294 V CA 1.723 64.223 62.300 0.333 0.000 1.036 294 V CB -1.237 30.757 31.823 0.284 0.000 0.654 294 V HN 0.539 nan 8.190 nan 0.000 0.451 295 A N 0.491 123.434 122.820 0.205 0.000 1.877 295 A HA -0.098 4.244 4.320 0.038 0.000 0.216 295 A C 2.432 180.085 177.584 0.115 0.000 1.186 295 A CA 1.999 54.116 52.037 0.132 0.000 0.620 295 A CB -1.274 17.793 19.000 0.110 0.000 0.822 295 A HN 0.526 nan 8.150 nan 0.000 0.443 296 G N -1.674 107.213 108.800 0.146 0.000 2.418 296 G HA2 -0.280 3.703 3.960 0.038 0.000 0.217 296 G HA3 -0.280 3.703 3.960 0.038 0.000 0.217 296 G C 1.391 176.385 174.900 0.156 0.000 1.158 296 G CA 1.107 46.283 45.100 0.127 0.000 0.771 296 G HN 0.691 nan 8.290 nan 0.000 0.545 297 W N 1.274 122.569 121.300 -0.008 0.000 2.354 297 W HA -0.035 4.647 4.660 0.037 0.000 0.315 297 W C 2.347 178.818 176.519 -0.080 0.000 1.206 297 W CA 1.490 58.820 57.345 -0.025 0.000 1.290 297 W CB -0.355 29.101 29.460 -0.006 0.000 1.152 297 W HN 0.181 nan 8.180 nan 0.000 0.489 298 I N 0.854 121.323 120.570 -0.168 0.000 2.163 298 I HA -0.347 3.845 4.170 0.038 0.000 0.243 298 I C 2.648 178.607 176.117 -0.263 0.000 1.085 298 I CA 1.744 62.732 61.300 -0.520 0.000 1.347 298 I CB -1.107 36.563 38.000 -0.551 0.000 1.044 298 I HN 0.121 nan 8.210 nan 0.000 0.408 299 A N 0.742 123.496 122.820 -0.111 0.000 1.908 299 A HA -0.161 4.182 4.320 0.038 0.000 0.218 299 A C 2.420 179.971 177.584 -0.055 0.000 1.181 299 A CA 2.048 54.051 52.037 -0.056 0.000 0.627 299 A CB -1.444 17.550 19.000 -0.009 0.000 0.818 299 A HN 0.486 nan 8.150 nan 0.000 0.445 300 G N -0.114 108.652 108.800 -0.056 0.000 2.404 300 G HA2 -0.129 3.854 3.960 0.038 0.000 0.215 300 G HA3 -0.129 3.854 3.960 0.038 0.000 0.215 300 G C 1.528 176.383 174.900 -0.075 0.000 1.174 300 G CA 1.039 46.114 45.100 -0.043 0.000 0.780 300 G HN 0.474 nan 8.290 nan 0.000 0.537 301 I N 0.681 121.159 120.570 -0.153 0.000 2.179 301 I HA -0.129 4.064 4.170 0.038 0.000 0.242 301 I C 2.675 178.753 176.117 -0.066 0.000 1.088 301 I CA 1.040 62.257 61.300 -0.137 0.000 1.357 301 I CB -0.141 37.722 38.000 -0.227 0.000 1.051 301 I HN 0.082 nan 8.210 nan 0.000 0.409 302 E N 0.966 121.133 120.200 -0.055 0.000 2.153 302 E HA -0.178 4.195 4.350 0.038 0.000 0.194 302 E C 2.277 178.864 176.600 -0.023 0.000 0.988 302 E CA 1.344 57.732 56.400 -0.020 0.000 0.811 302 E CB -0.241 29.453 29.700 -0.011 0.000 0.746 302 E HN 0.527 nan 8.360 nan 0.000 0.466 303 A N 0.926 123.729 122.820 -0.028 0.000 2.066 303 A HA -0.074 4.269 4.320 0.038 0.000 0.218 303 A C 2.273 179.847 177.584 -0.018 0.000 1.157 303 A CA 1.452 53.478 52.037 -0.018 0.000 0.670 303 A CB -0.117 18.874 19.000 -0.015 0.000 0.804 303 A HN 0.199 nan 8.150 nan 0.000 0.453 304 V N -2.212 117.688 119.914 -0.023 0.000 3.604 304 V HA 0.212 4.355 4.120 0.038 0.000 0.277 304 V C 0.815 176.895 176.094 -0.024 0.000 1.399 304 V CA 0.223 62.511 62.300 -0.020 0.000 1.034 304 V CB -0.974 30.838 31.823 -0.018 0.000 0.824 304 V HN 0.616 nan 8.190 nan 0.000 0.439 305 R N 1.430 121.912 120.500 -0.029 0.000 2.827 305 R HA 0.283 4.646 4.340 0.038 0.000 0.269 305 R C -2.113 174.169 176.300 -0.030 0.000 1.048 305 R CA -0.831 55.248 56.100 -0.034 0.000 1.173 305 R CB -1.510 28.765 30.300 -0.042 0.000 1.070 305 R HN 0.162 nan 8.270 nan 0.000 0.498 306 P HA -0.171 nan 4.420 nan 0.000 0.247 306 P C -1.113 176.172 177.300 -0.025 0.000 1.103 306 P CA 1.045 64.127 63.100 -0.030 0.000 0.797 306 P CB 0.170 31.847 31.700 -0.038 0.000 0.710 307 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 307 Q HA 0.000 4.363 4.340 0.038 0.000 0.214 307 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 307 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 307 Q HN 0.000 nan 8.270 nan 0.000 0.481