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 2vhq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RANSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXXXXXX XXQTVIKNDE LESVLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.434 32.600 -0.277 0.000 1.302 2 I N -1.218 119.239 120.570 -0.189 0.000 2.662 2 I HA 0.529 4.699 4.170 -0.000 0.000 0.291 2 I C -0.896 174.992 176.117 -0.382 0.000 1.046 2 I CA -0.293 60.915 61.300 -0.152 0.000 1.361 2 I CB 0.886 38.843 38.000 -0.072 0.000 1.429 2 I HN 0.499 nan 8.210 nan 0.000 0.558 3 H N 5.377 124.396 119.070 -0.083 0.000 2.690 3 H HA 0.578 5.134 4.556 -0.000 0.000 0.368 3 H C -0.959 174.106 175.328 -0.439 0.000 1.150 3 H CA -0.688 55.203 56.048 -0.261 0.000 1.174 3 H CB 2.505 32.094 29.762 -0.288 0.000 1.684 3 H HN 0.504 nan 8.280 nan 0.000 0.538 4 L N 2.755 123.731 121.223 -0.413 0.000 2.329 4 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 4 L C -1.112 175.443 176.870 -0.525 0.000 1.014 4 L CA -0.782 53.853 54.840 -0.342 0.000 0.814 4 L CB 0.908 42.876 42.059 -0.151 0.000 1.257 4 L HN 0.446 nan 8.230 nan 0.000 0.424 5 Y N 0.101 120.453 120.300 0.086 0.000 2.512 5 Y HA 0.429 4.979 4.550 -0.000 0.000 0.348 5 Y C -0.262 175.672 175.900 0.058 0.000 0.990 5 Y CA -1.324 56.836 58.100 0.099 0.000 1.033 5 Y CB 1.800 40.354 38.460 0.156 0.000 1.259 5 Y HN 0.623 nan 8.280 nan 0.000 0.461 6 D N -0.017 120.525 120.400 0.237 0.000 2.621 6 D HA 0.568 5.208 4.640 -0.000 0.000 0.255 6 D C 0.897 177.298 176.300 0.168 0.000 1.122 6 D CA -0.491 53.596 54.000 0.146 0.000 1.096 6 D CB 0.665 41.521 40.800 0.094 0.000 1.282 6 D HN 0.544 nan 8.370 nan 0.000 0.619 7 A N -0.127 122.758 122.820 0.108 0.000 1.917 7 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 7 A C 1.897 179.573 177.584 0.153 0.000 1.182 7 A CA 1.794 53.905 52.037 0.122 0.000 0.633 7 A CB -0.782 18.260 19.000 0.070 0.000 0.819 7 A HN 0.561 nan 8.150 nan 0.000 0.448 8 K N -0.035 120.434 120.400 0.116 0.000 2.031 8 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 8 K C 2.488 179.153 176.600 0.108 0.000 1.049 8 K CA 1.579 57.921 56.287 0.092 0.000 0.939 8 K CB -0.232 32.308 32.500 0.067 0.000 0.717 8 K HN 0.658 nan 8.250 nan 0.000 0.438 9 S N 0.667 116.463 115.700 0.159 0.000 2.402 9 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 9 S C 1.913 176.638 174.600 0.208 0.000 1.021 9 S CA 0.657 58.976 58.200 0.198 0.000 0.974 9 S CB -0.489 62.867 63.200 0.260 0.000 0.800 9 S HN 0.288 nan 8.310 nan 0.000 0.484 10 F N 3.038 123.015 119.950 0.045 0.000 2.113 10 F HA 0.151 4.678 4.527 -0.000 0.000 0.297 10 F C 2.548 178.273 175.800 -0.125 0.000 1.103 10 F CA 0.725 58.630 58.000 -0.159 0.000 1.248 10 F CB -0.976 37.931 39.000 -0.156 0.000 0.999 10 F HN 0.282 nan 8.300 nan 0.000 0.475 11 A N 0.426 123.207 122.820 -0.065 0.000 1.908 11 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 11 A C 2.283 179.757 177.584 -0.184 0.000 1.181 11 A CA 2.044 53.990 52.037 -0.152 0.000 0.627 11 A CB -0.753 18.232 19.000 -0.026 0.000 0.818 11 A HN 0.464 nan 8.150 nan 0.000 0.445 12 K N -0.978 119.360 120.400 -0.103 0.000 2.009 12 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 12 K C 1.978 178.500 176.600 -0.130 0.000 1.049 12 K CA 1.473 57.712 56.287 -0.079 0.000 0.929 12 K CB -0.484 32.008 32.500 -0.014 0.000 0.714 12 K HN 0.399 nan 8.250 nan 0.000 0.440 13 L N 1.696 122.810 121.223 -0.182 0.000 1.990 13 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 13 L C 2.184 178.874 176.870 -0.300 0.000 1.072 13 L CA 1.793 56.490 54.840 -0.238 0.000 0.755 13 L CB -0.358 41.492 42.059 -0.349 0.000 0.889 13 L HN 0.073 nan 8.230 nan 0.000 0.432 14 R N -0.187 120.030 120.500 -0.472 0.000 2.127 14 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 14 R C 2.173 178.372 176.300 -0.169 0.000 1.134 14 R CA 1.330 57.203 56.100 -0.380 0.000 0.975 14 R CB -1.135 28.850 30.300 -0.525 0.000 0.865 14 R HN 0.603 nan 8.270 nan 0.000 0.447 15 A N 0.816 123.543 122.820 -0.154 0.000 1.930 15 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 15 A C 2.351 179.938 177.584 0.005 0.000 1.175 15 A CA 1.633 53.631 52.037 -0.066 0.000 0.627 15 A CB -0.419 18.533 19.000 -0.080 0.000 0.815 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 A N -0.627 122.165 122.820 -0.047 0.000 1.898 16 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 16 A C 2.114 179.668 177.584 -0.050 0.000 1.181 16 A CA 1.551 53.562 52.037 -0.045 0.000 0.620 16 A CB -0.527 18.429 19.000 -0.075 0.000 0.819 16 A HN 0.631 nan 8.150 nan 0.000 0.442 17 Q N -1.864 117.895 119.800 -0.068 0.000 2.050 17 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 17 Q C 2.004 178.025 176.000 0.036 0.000 0.980 17 Q CA 1.851 57.615 55.803 -0.065 0.000 0.840 17 Q CB -0.410 28.272 28.738 -0.093 0.000 0.898 17 Q HN 0.801 nan 8.270 nan 0.000 0.424 18 Y N 0.889 121.179 120.300 -0.016 0.000 2.114 18 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 18 Y C 2.287 178.293 175.900 0.177 0.000 1.165 18 Y CA 1.622 59.789 58.100 0.111 0.000 1.148 18 Y CB -0.269 38.214 38.460 0.038 0.000 0.972 18 Y HN 0.137 nan 8.280 nan 0.000 0.504 19 A N 0.028 122.972 122.820 0.206 0.000 1.930 19 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 19 A C 2.365 179.958 177.584 0.015 0.000 1.175 19 A CA 1.586 53.693 52.037 0.116 0.000 0.627 19 A CB -1.422 17.628 19.000 0.083 0.000 0.815 19 A HN 0.579 nan 8.150 nan 0.000 0.443 20 A N -1.549 121.254 122.820 -0.029 0.000 1.978 20 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 20 A C 1.984 179.527 177.584 -0.070 0.000 1.170 20 A CA 1.720 53.701 52.037 -0.094 0.000 0.636 20 A CB -0.545 18.337 19.000 -0.197 0.000 0.810 20 A HN 0.692 nan 8.150 nan 0.000 0.448 21 F N -1.265 118.552 119.950 -0.222 0.000 2.274 21 F HA 0.083 4.610 4.527 -0.000 0.000 0.288 21 F C 2.428 178.016 175.800 -0.354 0.000 1.069 21 F CA 1.397 59.202 58.000 -0.325 0.000 1.343 21 F CB -0.044 38.659 39.000 -0.494 0.000 1.089 21 F HN 0.291 nan 8.300 nan 0.000 0.517 22 H N -1.229 117.741 119.070 -0.166 0.000 2.448 22 H HA 0.062 4.618 4.556 -0.000 0.000 0.292 22 H C 1.885 177.119 175.328 -0.158 0.000 1.035 22 H CA 1.918 57.841 56.048 -0.210 0.000 1.349 22 H CB -0.092 29.483 29.762 -0.311 0.000 1.425 22 H HN 0.384 nan 8.280 nan 0.000 0.539 23 T N -2.853 111.705 114.554 0.007 0.000 2.966 23 T HA 0.052 4.402 4.350 -0.000 0.000 0.254 23 T C 0.421 175.112 174.700 -0.015 0.000 0.961 23 T CA -0.402 61.706 62.100 0.013 0.000 0.915 23 T CB 0.308 69.215 68.868 0.064 0.000 1.186 23 T HN -0.143 nan 8.240 nan 0.000 0.505 24 D N 2.886 123.269 120.400 -0.028 0.000 2.449 24 D HA 0.474 5.114 4.640 -0.000 0.000 0.236 24 D C 0.443 176.729 176.300 -0.024 0.000 1.149 24 D CA 0.367 54.359 54.000 -0.013 0.000 0.878 24 D CB 0.746 41.545 40.800 -0.003 0.000 1.198 24 D HN 0.620 nan 8.370 nan 0.000 0.446 25 A N 3.380 126.203 122.820 0.004 0.000 2.546 25 A HA 0.275 4.595 4.320 -0.000 0.000 0.243 25 A C -2.081 175.507 177.584 0.006 0.000 1.063 25 A CA -0.920 51.118 52.037 0.003 0.000 0.757 25 A CB -0.268 18.745 19.000 0.022 0.000 0.991 25 A HN 0.323 nan 8.150 nan 0.000 0.503 26 P HA 0.208 nan 4.420 nan 0.000 0.262 26 P C 1.058 178.381 177.300 0.037 0.000 1.182 26 P CA 1.894 64.989 63.100 -0.009 0.000 0.761 26 P CB 0.537 32.228 31.700 -0.014 0.000 0.795 27 G N 2.604 111.446 108.800 0.069 0.000 2.179 27 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 27 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 27 G C 1.200 176.208 174.900 0.179 0.000 0.977 27 G CA 0.569 45.739 45.100 0.116 0.000 0.641 27 G HN 0.558 nan 8.290 nan 0.000 0.533 28 S N -1.301 114.495 115.700 0.160 0.000 2.406 28 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 28 S C 1.848 176.586 174.600 0.230 0.000 1.020 28 S CA 1.260 59.559 58.200 0.166 0.000 0.965 28 S CB -0.522 62.755 63.200 0.128 0.000 0.798 28 S HN 0.711 nan 8.310 nan 0.000 0.488 29 W N 1.315 122.659 121.300 0.074 0.000 2.381 29 W HA -0.141 4.519 4.660 -0.000 0.000 0.301 29 W C 1.853 178.438 176.519 0.110 0.000 1.205 29 W CA 0.884 58.271 57.345 0.070 0.000 1.285 29 W CB -0.381 29.100 29.460 0.035 0.000 1.133 29 W HN 0.362 nan 8.180 nan 0.000 0.521 30 F N 2.382 122.359 119.950 0.044 0.000 2.065 30 F HA -0.308 4.218 4.527 -0.000 0.000 0.298 30 F C 2.059 177.772 175.800 -0.145 0.000 1.112 30 F CA 2.596 60.555 58.000 -0.068 0.000 1.212 30 F CB -0.812 38.190 39.000 0.003 0.000 0.975 30 F HN -0.235 nan 8.300 nan 0.000 0.476 31 D N -1.153 119.231 120.400 -0.027 0.000 2.117 31 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 31 D C 2.321 178.463 176.300 -0.263 0.000 0.987 31 D CA 1.528 55.445 54.000 -0.139 0.000 0.829 31 D CB -0.860 39.950 40.800 0.016 0.000 0.961 31 D HN 0.480 nan 8.370 nan 0.000 0.460 32 H N 0.828 119.693 119.070 -0.341 0.000 2.319 32 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 32 H C 1.860 176.815 175.328 -0.623 0.000 1.092 32 H CA 2.526 58.291 56.048 -0.473 0.000 1.302 32 H CB 0.094 29.494 29.762 -0.603 0.000 1.373 32 H HN 0.238 nan 8.280 nan 0.000 0.497 33 T N -2.136 111.955 114.554 -0.772 0.000 2.995 33 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 33 T C 2.331 176.635 174.700 -0.660 0.000 1.091 33 T CA 0.996 62.638 62.100 -0.764 0.000 1.128 33 T CB -0.381 68.033 68.868 -0.756 0.000 0.891 33 T HN 0.147 nan 8.240 nan 0.000 0.492 34 S N 1.490 116.782 115.700 -0.681 0.000 2.370 34 S HA 0.033 4.503 4.470 -0.000 0.000 0.226 34 S C 2.395 176.751 174.600 -0.407 0.000 1.033 34 S CA 1.226 59.088 58.200 -0.563 0.000 1.011 34 S CB -1.094 61.760 63.200 -0.576 0.000 0.852 34 S HN 0.777 nan 8.310 nan 0.000 0.457 35 G N 1.316 109.867 108.800 -0.416 0.000 2.421 35 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 35 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 35 G C 1.472 176.164 174.900 -0.347 0.000 1.171 35 G CA 1.082 45.974 45.100 -0.346 0.000 0.775 35 G HN 0.422 nan 8.290 nan 0.000 0.543 36 V N 0.998 120.637 119.914 -0.458 0.000 2.287 36 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 36 V C 2.939 178.882 176.094 -0.252 0.000 1.053 36 V CA 1.677 63.763 62.300 -0.357 0.000 1.027 36 V CB -0.530 31.054 31.823 -0.398 0.000 0.646 36 V HN 0.343 nan 8.190 nan 0.000 0.447 37 L N -0.399 120.657 121.223 -0.278 0.000 2.046 37 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 37 L C 2.562 179.347 176.870 -0.143 0.000 1.077 37 L CA 1.767 56.493 54.840 -0.191 0.000 0.747 37 L CB -0.628 41.307 42.059 -0.207 0.000 0.896 37 L HN 0.353 nan 8.230 nan 0.000 0.432 38 E N -0.385 119.714 120.200 -0.167 0.000 2.204 38 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 38 E C 2.148 178.687 176.600 -0.101 0.000 0.990 38 E CA 1.349 57.673 56.400 -0.126 0.000 0.821 38 E CB -0.040 29.579 29.700 -0.136 0.000 0.750 38 E HN 0.492 nan 8.360 nan 0.000 0.477 39 S N -0.146 115.485 115.700 -0.114 0.000 2.562 39 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 39 S C 0.858 175.422 174.600 -0.060 0.000 0.975 39 S CA -0.326 57.822 58.200 -0.087 0.000 0.918 39 S CB 0.131 63.271 63.200 -0.100 0.000 0.772 39 S HN -0.084 nan 8.310 nan 0.000 0.531 40 V N 2.899 122.778 119.914 -0.058 0.000 2.637 40 V HA 0.178 4.297 4.120 -0.000 0.000 0.296 40 V C 0.749 176.833 176.094 -0.017 0.000 1.046 40 V CA -0.496 61.785 62.300 -0.031 0.000 1.066 40 V CB 0.930 32.738 31.823 -0.026 0.000 0.968 40 V HN 0.513 nan 8.190 nan 0.000 0.483 41 E N 2.914 123.114 120.200 0.001 0.000 2.481 41 E HA -0.107 4.243 4.350 -0.000 0.000 0.263 41 E C 0.440 177.050 176.600 0.017 0.000 0.992 41 E CA -0.280 56.128 56.400 0.013 0.000 0.938 41 E CB 0.588 30.308 29.700 0.033 0.000 0.933 41 E HN 0.664 nan 8.360 nan 0.000 0.453 42 D N 2.783 123.192 120.400 0.015 0.000 2.149 42 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 42 D C 1.256 177.568 176.300 0.020 0.000 1.001 42 D CA 1.659 55.666 54.000 0.011 0.000 0.849 42 D CB -0.111 40.695 40.800 0.009 0.000 0.939 42 D HN 0.605 nan 8.370 nan 0.000 0.449 43 G N -0.625 108.201 108.800 0.043 0.000 3.605 43 G HA2 0.099 4.059 3.960 -0.000 0.000 0.277 43 G HA3 0.099 4.059 3.960 -0.000 0.000 0.277 43 G C 0.071 175.001 174.900 0.050 0.000 1.093 43 G CA -0.233 44.898 45.100 0.053 0.000 0.821 43 G HN 0.042 nan 8.290 nan 0.000 0.532 44 T N 3.271 117.839 114.554 0.025 0.000 2.870 44 T HA 0.296 4.646 4.350 -0.000 0.000 0.300 44 T C -2.369 172.227 174.700 -0.174 0.000 0.989 44 T CA -0.694 61.372 62.100 -0.057 0.000 1.139 44 T CB 1.547 70.418 68.868 0.005 0.000 0.920 44 T HN -0.038 nan 8.240 nan 0.000 0.537 45 P HA 0.050 nan 4.420 nan 0.000 0.263 45 P C 0.738 177.965 177.300 -0.122 0.000 1.195 45 P CA -0.033 62.889 63.100 -0.297 0.000 0.762 45 P CB 0.422 31.838 31.700 -0.474 0.000 0.799 46 V N 1.706 121.609 119.914 -0.018 0.000 3.572 46 V HA 0.417 4.537 4.120 -0.000 0.000 0.260 46 V C 0.074 176.253 176.094 0.142 0.000 1.324 46 V CA 0.301 62.666 62.300 0.108 0.000 1.068 46 V CB 0.053 31.982 31.823 0.178 0.000 0.837 46 V HN 0.293 nan 8.190 nan 0.000 0.450 47 L N 1.281 122.503 121.223 -0.002 0.000 2.526 47 L HA 0.928 5.268 4.340 -0.000 0.000 0.263 47 L C -0.798 176.021 176.870 -0.084 0.000 0.943 47 L CA -0.216 54.515 54.840 -0.182 0.000 0.859 47 L CB 1.734 43.538 42.059 -0.425 0.000 1.313 47 L HN 0.292 nan 8.230 nan 0.000 0.406 48 A N 5.501 128.232 122.820 -0.149 0.000 2.355 48 A HA 0.873 5.193 4.320 -0.000 0.000 0.317 48 A C -1.357 176.189 177.584 -0.063 0.000 1.094 48 A CA -0.460 51.532 52.037 -0.076 0.000 0.764 48 A CB 1.259 20.195 19.000 -0.106 0.000 1.230 48 A HN 0.931 nan 8.150 nan 0.000 0.448 49 I N 1.390 121.968 120.570 0.014 0.000 2.686 49 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 49 I C 0.381 176.548 176.117 0.083 0.000 1.114 49 I CA -0.628 60.681 61.300 0.016 0.000 1.038 49 I CB 2.006 39.980 38.000 -0.043 0.000 1.238 49 I HN 0.773 nan 8.210 nan 0.000 0.420 50 G N 6.347 115.214 108.800 0.112 0.000 2.378 50 G HA2 0.452 4.412 3.960 -0.000 0.000 0.255 50 G HA3 0.452 4.412 3.960 -0.000 0.000 0.255 50 G C -0.034 175.024 174.900 0.263 0.000 1.270 50 G CA -0.176 45.028 45.100 0.173 0.000 0.876 50 G HN 0.707 nan 8.290 nan 0.000 0.521 51 V N 1.057 121.133 119.914 0.270 0.000 3.403 51 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 51 V C 1.512 177.787 176.094 0.301 0.000 1.060 51 V CA -0.200 62.311 62.300 0.351 0.000 1.053 51 V CB 1.237 33.259 31.823 0.333 0.000 1.198 51 V HN 0.832 nan 8.190 nan 0.000 0.447 52 E N 0.926 121.305 120.200 0.299 0.000 2.070 52 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 52 E C 2.122 178.720 176.600 -0.003 0.000 1.004 52 E CA 2.158 58.575 56.400 0.030 0.000 0.805 52 E CB -0.223 29.523 29.700 0.076 0.000 0.744 52 E HN 1.025 nan 8.360 nan 0.000 0.451 53 S N -1.294 114.428 115.700 0.037 0.000 2.440 53 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 53 S C 1.713 176.306 174.600 -0.013 0.000 1.010 53 S CA 1.191 59.385 58.200 -0.011 0.000 0.972 53 S CB -0.087 63.083 63.200 -0.050 0.000 0.774 53 S HN 0.594 nan 8.310 nan 0.000 0.501 54 G N 0.599 109.415 108.800 0.028 0.000 2.213 54 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 54 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 54 G C -0.250 174.676 174.900 0.043 0.000 0.992 54 G CA 0.033 45.156 45.100 0.039 0.000 0.632 54 G HN 0.546 nan 8.290 nan 0.000 0.511 55 D N 0.850 121.259 120.400 0.015 0.000 2.354 55 D HA 0.547 5.187 4.640 -0.000 0.000 0.238 55 D C 0.707 177.106 176.300 0.166 0.000 1.250 55 D CA 1.167 55.188 54.000 0.036 0.000 0.911 55 D CB 0.928 41.633 40.800 -0.159 0.000 1.163 55 D HN 0.928 nan 8.370 nan 0.000 0.456 56 A N 0.544 123.495 122.820 0.218 0.000 2.371 56 A HA 0.635 4.955 4.320 -0.000 0.000 0.311 56 A C -0.169 177.510 177.584 0.157 0.000 1.068 56 A CA -0.794 51.343 52.037 0.166 0.000 0.744 56 A CB 0.713 19.765 19.000 0.087 0.000 1.239 56 A HN 0.519 nan 8.150 nan 0.000 0.435 57 I N -0.340 120.248 120.570 0.031 0.000 2.707 57 I HA 0.884 5.054 4.170 -0.000 0.000 0.309 57 I C -0.930 175.017 176.117 -0.283 0.000 1.001 57 I CA -1.056 60.119 61.300 -0.209 0.000 1.129 57 I CB 1.936 39.741 38.000 -0.325 0.000 1.308 57 I HN 0.246 nan 8.210 nan 0.000 0.466 58 V N 4.031 123.638 119.914 -0.511 0.000 2.656 58 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 58 V C -0.748 174.941 176.094 -0.676 0.000 1.051 58 V CA -0.350 61.704 62.300 -0.410 0.000 0.893 58 V CB 1.579 33.240 31.823 -0.270 0.000 0.999 58 V HN 0.598 nan 8.190 nan 0.000 0.426 59 F N 2.201 122.059 119.950 -0.153 0.000 2.561 59 F HA 0.638 5.165 4.527 -0.000 0.000 0.321 59 F C 0.250 175.984 175.800 -0.111 0.000 1.065 59 F CA -0.803 57.121 58.000 -0.125 0.000 0.934 59 F CB 1.648 40.575 39.000 -0.121 0.000 1.215 59 F HN 0.673 nan 8.300 nan 0.000 0.471 60 D N 0.655 121.115 120.400 0.099 0.000 2.478 60 D HA 0.151 4.791 4.640 -0.000 0.000 0.263 60 D C 0.808 177.152 176.300 0.073 0.000 1.153 60 D CA -0.683 53.342 54.000 0.043 0.000 1.038 60 D CB 0.642 41.445 40.800 0.006 0.000 1.120 60 D HN 0.640 nan 8.370 nan 0.000 0.564 61 K N -0.019 120.404 120.400 0.039 0.000 2.281 61 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 61 K C 0.258 176.866 176.600 0.013 0.000 1.046 61 K CA 1.189 57.493 56.287 0.028 0.000 0.938 61 K CB -0.584 31.911 32.500 -0.008 0.000 0.737 61 K HN 0.353 nan 8.250 nan 0.000 0.458 62 N N 0.584 119.295 118.700 0.017 0.000 2.276 62 N HA 0.215 4.955 4.740 -0.000 0.000 0.212 62 N C -0.296 175.229 175.510 0.024 0.000 1.127 62 N CA 0.438 53.492 53.050 0.007 0.000 0.834 62 N CB 1.009 39.498 38.487 0.002 0.000 1.014 62 N HN 0.375 nan 8.380 nan 0.000 0.491 63 A N -0.206 122.644 122.820 0.050 0.000 2.887 63 A HA -0.210 4.110 4.320 -0.000 0.000 0.257 63 A C -0.006 177.702 177.584 0.206 0.000 1.372 63 A CA 0.745 52.818 52.037 0.061 0.000 0.879 63 A CB -1.443 17.524 19.000 -0.054 0.000 1.082 63 A HN 0.279 nan 8.150 nan 0.000 0.703 64 Q N -0.004 119.901 119.800 0.175 0.000 2.243 64 Q HA 0.375 4.715 4.340 -0.000 0.000 0.252 64 Q C 0.494 176.539 176.000 0.075 0.000 0.909 64 Q CA -0.380 55.501 55.803 0.129 0.000 0.922 64 Q CB 0.905 29.669 28.738 0.043 0.000 1.215 64 Q HN 0.590 nan 8.270 nan 0.000 0.427 65 R N 1.832 122.290 120.500 -0.071 0.000 2.522 65 R HA 0.152 4.492 4.340 -0.000 0.000 0.284 65 R C 0.014 176.160 176.300 -0.258 0.000 1.032 65 R CA 0.159 56.022 56.100 -0.396 0.000 1.049 65 R CB 0.308 30.365 30.300 -0.404 0.000 0.956 65 R HN 0.500 nan 8.270 nan 0.000 0.422 66 I N 3.588 123.976 120.570 -0.303 0.000 2.342 66 I HA -0.001 4.169 4.170 -0.000 0.000 0.291 66 I C 1.119 177.123 176.117 -0.190 0.000 1.010 66 I CA -0.193 60.996 61.300 -0.186 0.000 1.308 66 I CB 1.729 39.625 38.000 -0.173 0.000 1.400 66 I HN 0.479 nan 8.210 nan 0.000 0.488 67 V N 5.817 125.660 119.914 -0.118 0.000 2.575 67 V HA 0.243 4.363 4.120 -0.000 0.000 0.242 67 V C 0.691 176.756 176.094 -0.048 0.000 1.045 67 V CA 0.830 63.065 62.300 -0.108 0.000 1.065 67 V CB 0.331 32.106 31.823 -0.080 0.000 0.717 67 V HN 0.804 nan 8.190 nan 0.000 0.467 68 A N -0.887 121.932 122.820 -0.002 0.000 2.427 68 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 68 A C -1.799 175.858 177.584 0.122 0.000 1.036 68 A CA -0.324 51.738 52.037 0.041 0.000 0.701 68 A CB 1.445 20.456 19.000 0.018 0.000 1.250 68 A HN 0.259 nan 8.150 nan 0.000 0.412 69 Y N 2.440 122.721 120.300 -0.031 0.000 2.358 69 Y HA 0.410 4.959 4.550 -0.000 0.000 0.324 69 Y C -0.663 175.228 175.900 -0.015 0.000 1.123 69 Y CA -0.766 57.319 58.100 -0.025 0.000 1.067 69 Y CB 1.417 39.857 38.460 -0.032 0.000 1.230 69 Y HN 0.597 nan 8.280 nan 0.000 0.429 70 K N 4.320 124.502 120.400 -0.364 0.000 2.326 70 K HA 0.037 4.357 4.320 -0.000 0.000 0.275 70 K C -0.080 176.381 176.600 -0.232 0.000 1.018 70 K CA -0.245 55.900 56.287 -0.238 0.000 0.962 70 K CB 0.906 33.273 32.500 -0.222 0.000 0.953 70 K HN 0.860 nan 8.250 nan 0.000 0.475 71 E N 2.403 122.567 120.200 -0.061 0.000 2.966 71 E HA -0.203 4.147 4.350 -0.000 0.000 0.254 71 E C -0.626 175.958 176.600 -0.025 0.000 0.923 71 E CA 1.001 57.403 56.400 0.002 0.000 0.960 71 E CB 0.309 30.013 29.700 0.008 0.000 0.901 71 E HN 0.314 nan 8.360 nan 0.000 0.525 72 K N 2.796 123.232 120.400 0.061 0.000 2.443 72 K HA 0.312 4.631 4.320 -0.000 0.000 0.252 72 K C -1.421 175.237 176.600 0.097 0.000 0.933 72 K CA -0.661 55.666 56.287 0.067 0.000 0.792 72 K CB 1.669 34.233 32.500 0.107 0.000 1.185 72 K HN 0.319 nan 8.250 nan 0.000 0.425 73 S N 1.693 117.432 115.700 0.064 0.000 2.565 73 S HA 0.600 5.070 4.470 -0.000 0.000 0.290 73 S C -1.077 173.561 174.600 0.063 0.000 1.150 73 S CA -0.727 57.511 58.200 0.064 0.000 1.058 73 S CB 1.661 64.889 63.200 0.045 0.000 1.032 73 S HN 0.370 nan 8.310 nan 0.000 0.510 74 V N 2.537 122.491 119.914 0.066 0.000 2.686 74 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 74 V C -0.551 175.573 176.094 0.051 0.000 1.065 74 V CA -0.953 61.383 62.300 0.060 0.000 0.894 74 V CB 2.013 33.878 31.823 0.070 0.000 1.004 74 V HN 0.716 nan 8.190 nan 0.000 0.424 75 K N 3.454 123.877 120.400 0.039 0.000 2.267 75 K HA 0.722 5.042 4.320 -0.000 0.000 0.282 75 K C 0.206 176.823 176.600 0.028 0.000 1.078 75 K CA 0.119 56.424 56.287 0.030 0.000 0.903 75 K CB 0.944 33.457 32.500 0.022 0.000 1.111 75 K HN 0.922 nan 8.250 nan 0.000 0.475 76 A N 3.130 125.964 122.820 0.024 0.000 2.310 76 A HA 0.174 4.494 4.320 -0.000 0.000 0.260 76 A C 0.519 178.103 177.584 0.000 0.000 1.112 76 A CA -0.130 51.916 52.037 0.016 0.000 0.804 76 A CB 0.193 19.198 19.000 0.008 0.000 1.081 76 A HN 0.824 nan 8.150 nan 0.000 0.499 77 E N 0.146 120.340 120.200 -0.010 0.000 2.299 77 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 77 E C 0.975 177.552 176.600 -0.039 0.000 0.998 77 E CA 1.032 57.422 56.400 -0.016 0.000 0.851 77 E CB -0.216 29.481 29.700 -0.004 0.000 0.795 77 E HN 0.796 nan 8.360 nan 0.000 0.492 78 D N -0.394 119.965 120.400 -0.068 0.000 2.371 78 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 78 D C 1.351 177.623 176.300 -0.048 0.000 0.986 78 D CA 0.975 54.926 54.000 -0.081 0.000 0.899 78 D CB 0.032 40.754 40.800 -0.129 0.000 0.902 78 D HN 0.203 nan 8.370 nan 0.000 0.530 79 G N 0.028 108.810 108.800 -0.030 0.000 2.218 79 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 79 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 79 G C 0.356 175.251 174.900 -0.009 0.000 0.994 79 G CA 0.203 45.293 45.100 -0.016 0.000 0.637 79 G HN 0.745 nan 8.290 nan 0.000 0.505 80 S N -0.047 115.645 115.700 -0.014 0.000 2.560 80 S HA 0.558 5.028 4.470 -0.000 0.000 0.284 80 S C 0.222 174.831 174.600 0.014 0.000 1.327 80 S CA -0.126 58.072 58.200 -0.003 0.000 1.055 80 S CB 2.409 65.602 63.200 -0.012 0.000 0.868 80 S HN 1.000 nan 8.310 nan 0.000 0.506 81 V N 2.760 122.689 119.914 0.024 0.000 2.394 81 V HA 0.475 4.595 4.120 -0.000 0.000 0.282 81 V C 0.283 176.411 176.094 0.057 0.000 1.031 81 V CA -0.452 61.870 62.300 0.038 0.000 0.881 81 V CB 1.532 33.375 31.823 0.034 0.000 0.982 81 V HN 0.990 nan 8.190 nan 0.000 0.451 82 S N 4.503 120.249 115.700 0.077 0.000 2.438 82 S HA 0.665 5.135 4.470 -0.000 0.000 0.316 82 S C -0.676 173.987 174.600 0.106 0.000 1.084 82 S CA -0.487 57.783 58.200 0.116 0.000 1.107 82 S CB 0.994 64.287 63.200 0.155 0.000 0.981 82 S HN 0.478 nan 8.310 nan 0.000 0.466 83 V N 5.633 125.610 119.914 0.106 0.000 2.459 83 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 83 V C -0.349 175.801 176.094 0.093 0.000 1.029 83 V CA -0.720 61.636 62.300 0.092 0.000 0.874 83 V CB 1.673 33.541 31.823 0.074 0.000 0.985 83 V HN 0.646 nan 8.190 nan 0.000 0.438 84 V N 4.469 124.450 119.914 0.111 0.000 2.555 84 V HA 0.632 4.751 4.120 -0.000 0.000 0.302 84 V C -0.396 175.815 176.094 0.194 0.000 1.038 84 V CA -0.419 61.943 62.300 0.103 0.000 0.887 84 V CB 1.677 33.522 31.823 0.036 0.000 0.991 84 V HN 0.976 nan 8.190 nan 0.000 0.434 85 Q N 2.920 122.810 119.800 0.150 0.000 2.295 85 Q HA 0.656 4.996 4.340 -0.000 0.000 0.268 85 Q C -2.316 173.760 176.000 0.126 0.000 1.010 85 Q CA -0.407 55.504 55.803 0.180 0.000 0.856 85 Q CB 2.712 31.511 28.738 0.102 0.000 1.349 85 Q HN 0.562 nan 8.270 nan 0.000 0.412 86 V N 2.981 122.987 119.914 0.153 0.000 2.495 86 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 86 V C -0.735 175.402 176.094 0.073 0.000 1.031 86 V CA -0.580 61.768 62.300 0.081 0.000 0.871 86 V CB 1.759 33.603 31.823 0.034 0.000 0.988 86 V HN 0.794 nan 8.190 nan 0.000 0.432 87 E N 3.079 123.318 120.200 0.065 0.000 2.275 87 E HA 0.414 4.764 4.350 -0.000 0.000 0.270 87 E C -0.331 176.318 176.600 0.081 0.000 0.882 87 E CA -0.648 55.789 56.400 0.062 0.000 0.758 87 E CB 1.207 30.944 29.700 0.061 0.000 1.195 87 E HN 0.784 nan 8.360 nan 0.000 0.419 88 N N 2.928 121.660 118.700 0.054 0.000 2.725 88 N HA -0.289 4.451 4.740 -0.000 0.000 0.251 88 N C 0.610 176.148 175.510 0.047 0.000 1.031 88 N CA 0.794 53.884 53.050 0.067 0.000 0.720 88 N CB -0.840 37.714 38.487 0.111 0.000 0.930 88 N HN 0.924 nan 8.380 nan 0.000 0.543 89 G N -2.036 106.710 108.800 -0.090 0.000 2.234 89 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 89 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 89 G C 0.027 174.600 174.900 -0.546 0.000 0.987 89 G CA 0.548 45.444 45.100 -0.342 0.000 0.625 89 G HN 0.413 nan 8.290 nan 0.000 0.532 90 F N 0.182 120.102 119.950 -0.050 0.000 2.508 90 F HA 0.672 5.199 4.527 0.000 0.000 0.325 90 F C 0.716 176.492 175.800 -0.040 0.000 1.090 90 F CA -1.020 56.951 58.000 -0.048 0.000 0.945 90 F CB 1.724 40.709 39.000 -0.025 0.000 1.156 90 F HN 0.085 nan 8.300 nan 0.000 0.463 91 M N 4.285 123.965 119.600 0.133 0.000 2.338 91 M HA -0.025 4.455 4.480 -0.000 0.000 0.360 91 M C 0.935 177.291 176.300 0.093 0.000 1.547 91 M CA 0.653 55.995 55.300 0.071 0.000 1.001 91 M CB 0.451 33.072 32.600 0.035 0.000 2.008 91 M HN 0.800 nan 8.290 nan 0.000 0.464 92 K N 3.745 124.190 120.400 0.074 0.000 2.276 92 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 92 K C -0.239 176.392 176.600 0.052 0.000 1.052 92 K CA 0.751 57.075 56.287 0.063 0.000 0.984 92 K CB 0.568 33.104 32.500 0.060 0.000 0.836 92 K HN 0.781 nan 8.250 nan 0.000 0.490 93 Q N -0.729 119.104 119.800 0.055 0.000 2.372 93 Q HA 0.523 4.863 4.340 -0.000 0.000 0.273 93 Q C -0.630 175.397 176.000 0.045 0.000 1.078 93 Q CA -0.769 55.067 55.803 0.055 0.000 0.806 93 Q CB 2.506 31.280 28.738 0.060 0.000 1.332 93 Q HN 0.328 nan 8.270 nan 0.000 0.435 94 G N 1.084 109.916 108.800 0.054 0.000 2.302 94 G HA2 0.057 4.017 3.960 -0.000 0.000 0.264 94 G HA3 0.057 4.017 3.960 -0.000 0.000 0.264 94 G C -1.726 173.225 174.900 0.085 0.000 1.335 94 G CA -0.680 44.436 45.100 0.027 0.000 0.982 94 G HN 0.825 nan 8.290 nan 0.000 0.473 95 H N -0.511 118.582 119.070 0.038 0.000 2.985 95 H HA 0.714 5.270 4.556 -0.000 0.000 0.360 95 H C -0.414 174.931 175.328 0.029 0.000 1.221 95 H CA -0.916 55.156 56.048 0.040 0.000 1.121 95 H CB 1.178 30.969 29.762 0.048 0.000 1.854 95 H HN 0.690 nan 8.280 nan 0.000 0.551 96 R N 0.220 120.816 120.500 0.159 0.000 2.582 96 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 96 R C 0.418 176.804 176.300 0.144 0.000 1.078 96 R CA 0.605 56.755 56.100 0.082 0.000 1.127 96 R CB 0.647 30.998 30.300 0.085 0.000 1.038 96 R HN 1.011 nan 8.270 nan 0.000 0.500 97 G N 1.266 110.057 108.800 -0.015 0.000 2.500 97 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 97 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 97 G C -1.397 173.401 174.900 -0.170 0.000 1.283 97 G CA -0.828 44.227 45.100 -0.074 0.000 0.960 97 G HN 0.583 nan 8.290 nan 0.000 0.528 98 W N 0.475 121.849 121.300 0.123 0.000 2.251 98 W HA 0.526 5.186 4.660 -0.000 0.000 0.327 98 W C 1.586 178.165 176.519 0.100 0.000 1.361 98 W CA -0.353 57.045 57.345 0.088 0.000 1.234 98 W CB 0.436 29.953 29.460 0.094 0.000 1.212 98 W HN 0.419 nan 8.180 nan 0.000 0.557 99 L N 4.534 125.879 121.223 0.204 0.000 2.607 99 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 99 L C 0.461 177.415 176.870 0.140 0.000 1.123 99 L CA -0.099 54.776 54.840 0.059 0.000 0.890 99 L CB -0.673 41.331 42.059 -0.092 0.000 1.103 99 L HN 0.296 nan 8.230 nan 0.000 0.468 100 V N -4.736 115.303 119.914 0.208 0.000 2.960 100 V HA 0.485 4.605 4.120 -0.000 0.000 0.315 100 V C -0.826 175.360 176.094 0.152 0.000 1.087 100 V CA -1.035 61.351 62.300 0.143 0.000 0.982 100 V CB 2.303 34.172 31.823 0.077 0.000 1.039 100 V HN -0.077 nan 8.190 nan 0.000 0.437 101 D N 1.963 122.425 120.400 0.104 0.000 2.352 101 D HA 0.310 4.950 4.640 -0.000 0.000 0.245 101 D C 0.746 177.070 176.300 0.039 0.000 1.224 101 D CA 0.075 54.138 54.000 0.104 0.000 0.879 101 D CB 0.805 41.669 40.800 0.107 0.000 1.057 101 D HN 0.619 nan 8.370 nan 0.000 0.491 102 L N 2.648 123.873 121.223 0.003 0.000 2.446 102 L HA 0.039 4.379 4.340 -0.000 0.000 0.219 102 L C 1.963 178.926 176.870 0.157 0.000 1.116 102 L CA 0.894 55.684 54.840 -0.083 0.000 0.844 102 L CB -0.120 41.746 42.059 -0.321 0.000 0.970 102 L HN 0.500 nan 8.230 nan 0.000 0.457 103 T N -4.602 110.105 114.554 0.255 0.000 3.026 103 T HA 0.415 4.765 4.350 -0.000 0.000 0.245 103 T C 1.257 176.131 174.700 0.290 0.000 1.004 103 T CA 0.491 62.833 62.100 0.403 0.000 1.069 103 T CB 0.724 69.749 68.868 0.263 0.000 1.005 103 T HN 0.343 nan 8.240 nan 0.000 0.472 104 G N 2.048 110.978 108.800 0.217 0.000 2.527 104 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.268 104 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.268 104 G C 0.539 175.545 174.900 0.177 0.000 1.175 104 G CA 0.306 45.519 45.100 0.189 0.000 0.962 104 G HN 0.436 nan 8.290 nan 0.000 0.560 105 E N -0.170 120.107 120.200 0.128 0.000 2.274 105 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 105 E C 1.318 177.864 176.600 -0.090 0.000 0.996 105 E CA 0.410 56.817 56.400 0.012 0.000 0.840 105 E CB 0.136 29.870 29.700 0.058 0.000 0.772 105 E HN 0.254 nan 8.360 nan 0.000 0.491 106 L N 2.652 123.856 121.223 -0.031 0.000 2.415 106 L HA 0.048 4.388 4.340 -0.000 0.000 0.269 106 L C -0.250 176.536 176.870 -0.141 0.000 1.244 106 L CA -0.133 54.638 54.840 -0.115 0.000 1.113 106 L CB -0.034 41.926 42.059 -0.163 0.000 1.352 106 L HN -0.208 nan 8.230 nan 0.000 0.433 107 V N 0.665 120.500 119.914 -0.132 0.000 3.019 107 V HA 0.949 5.069 4.120 -0.000 0.000 0.317 107 V C 0.901 176.939 176.094 -0.093 0.000 1.094 107 V CA -0.272 61.978 62.300 -0.084 0.000 1.000 107 V CB 1.232 33.033 31.823 -0.036 0.000 1.060 107 V HN 0.725 nan 8.190 nan 0.000 0.443 108 G N 0.469 109.234 108.800 -0.057 0.000 2.147 108 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 108 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 108 G C 0.177 175.022 174.900 -0.091 0.000 1.005 108 G CA 0.131 45.200 45.100 -0.052 0.000 0.713 108 G HN 1.149 nan 8.290 nan 0.000 0.515 109 C N 0.110 119.326 119.300 -0.139 0.000 2.382 109 C HA 0.740 5.200 4.460 -0.000 0.000 0.363 109 C C 1.156 176.077 174.990 -0.115 0.000 1.213 109 C CA -0.121 58.796 59.018 -0.169 0.000 2.363 109 C CB 1.683 29.235 27.740 -0.313 0.000 2.397 109 C HN 0.496 nan 8.230 nan 0.000 0.573 110 S N 2.449 118.101 115.700 -0.080 0.000 2.252 110 S HA 0.267 4.737 4.470 -0.000 0.000 0.180 110 S C -2.616 172.018 174.600 0.057 0.000 1.534 110 S CA -0.475 57.719 58.200 -0.009 0.000 1.141 110 S CB -0.047 63.136 63.200 -0.028 0.000 1.122 110 S HN 0.584 nan 8.310 nan 0.000 0.475 111 P HA -0.008 nan 4.420 nan 0.000 0.264 111 P C 0.163 177.499 177.300 0.059 0.000 1.193 111 P CA -0.117 62.961 63.100 -0.037 0.000 0.763 111 P CB 0.453 32.087 31.700 -0.110 0.000 0.810 112 V N 5.547 125.446 119.914 -0.025 0.000 2.540 112 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 112 V C 1.219 177.321 176.094 0.013 0.000 1.024 112 V CA 0.697 62.932 62.300 -0.108 0.000 1.105 112 V CB 0.693 32.303 31.823 -0.354 0.000 0.938 112 V HN 0.410 nan 8.190 nan 0.000 0.482 113 V N 6.372 126.315 119.914 0.049 0.000 3.125 113 V HA 0.625 4.745 4.120 -0.000 0.000 0.249 113 V C 0.739 176.848 176.094 0.025 0.000 1.113 113 V CA 1.212 63.546 62.300 0.057 0.000 1.106 113 V CB 0.322 32.180 31.823 0.057 0.000 0.768 113 V HN 1.283 nan 8.190 nan 0.000 0.468 114 A N -0.404 122.443 122.820 0.045 0.000 2.567 114 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 114 A C -1.159 176.498 177.584 0.121 0.000 1.048 114 A CA -0.456 51.613 52.037 0.055 0.000 0.661 114 A CB 1.171 20.180 19.000 0.015 0.000 1.288 114 A HN 0.231 nan 8.150 nan 0.000 0.424 115 E N 0.111 120.385 120.200 0.123 0.000 2.210 115 E HA 0.696 5.046 4.350 -0.000 0.000 0.266 115 E C -1.951 174.808 176.600 0.265 0.000 0.883 115 E CA -0.427 56.074 56.400 0.167 0.000 0.761 115 E CB 1.365 31.089 29.700 0.041 0.000 1.156 115 E HN 0.783 nan 8.360 nan 0.000 0.412 116 F N 3.179 123.235 119.950 0.178 0.000 2.588 116 F HA 0.486 5.013 4.527 -0.000 0.000 0.314 116 F C 0.446 176.338 175.800 0.153 0.000 1.134 116 F CA 0.161 58.233 58.000 0.121 0.000 0.961 116 F CB 2.002 41.023 39.000 0.036 0.000 1.239 116 F HN 0.623 nan 8.300 nan 0.000 0.448 117 G N 3.165 111.535 108.800 -0.717 0.000 2.249 117 G HA2 0.123 4.083 3.960 -0.000 0.000 0.273 117 G HA3 0.123 4.083 3.960 -0.000 0.000 0.273 117 G C 1.119 175.808 174.900 -0.352 0.000 1.036 117 G CA 0.905 45.666 45.100 -0.565 0.000 0.824 117 G HN 2.367 nan 8.290 nan 0.000 0.504 118 G N -1.736 106.883 108.800 -0.302 0.000 2.179 118 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 118 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 118 G C 0.147 174.758 174.900 -0.482 0.000 0.977 118 G CA 0.913 45.791 45.100 -0.369 0.000 0.641 118 G HN 1.408 nan 8.290 nan 0.000 0.533 119 H N -0.190 118.801 119.070 -0.132 0.000 2.538 119 H HA 0.511 5.067 4.556 -0.000 0.000 0.353 119 H C 0.405 175.648 175.328 -0.142 0.000 1.109 119 H CA -0.698 55.199 56.048 -0.251 0.000 1.192 119 H CB 1.207 30.593 29.762 -0.626 0.000 1.555 119 H HN 0.239 nan 8.280 nan 0.000 0.518 120 R N 1.963 122.410 120.500 -0.089 0.000 2.357 120 R HA 0.294 4.634 4.340 -0.000 0.000 0.296 120 R C -0.764 175.437 176.300 -0.164 0.000 1.052 120 R CA -0.297 55.704 56.100 -0.165 0.000 0.988 120 R CB 0.740 30.712 30.300 -0.547 0.000 1.025 120 R HN 0.470 nan 8.270 nan 0.000 0.469 121 Y N 0.295 120.615 120.300 0.033 0.000 2.446 121 Y HA 0.476 5.026 4.550 -0.000 0.000 0.338 121 Y C 0.349 176.327 175.900 0.130 0.000 1.055 121 Y CA -0.863 57.319 58.100 0.137 0.000 1.101 121 Y CB 1.972 40.486 38.460 0.092 0.000 1.221 121 Y HN 0.604 nan 8.280 nan 0.000 0.460 122 A N 1.616 124.651 122.820 0.358 0.000 2.304 122 A HA 0.572 4.892 4.320 -0.000 0.000 0.301 122 A C 0.143 177.835 177.584 0.180 0.000 1.132 122 A CA -0.523 51.687 52.037 0.287 0.000 0.819 122 A CB 0.108 19.251 19.000 0.238 0.000 1.094 122 A HN 0.799 nan 8.150 nan 0.000 0.492 123 S N 1.028 116.816 115.700 0.146 0.000 2.626 123 S HA 0.716 5.186 4.470 -0.000 0.000 0.257 123 S C 0.832 175.499 174.600 0.111 0.000 1.288 123 S CA 0.206 58.482 58.200 0.127 0.000 0.980 123 S CB 0.386 63.682 63.200 0.161 0.000 0.975 123 S HN 2.690 nan 8.310 nan 0.000 0.577 124 G N -0.087 108.780 108.800 0.112 0.000 2.451 124 G HA2 0.022 3.982 3.960 -0.000 0.000 0.208 124 G HA3 0.022 3.982 3.960 -0.000 0.000 0.208 124 G C -0.683 174.260 174.900 0.073 0.000 1.248 124 G CA -0.137 45.020 45.100 0.096 0.000 0.989 124 G HN 1.258 nan 8.290 nan 0.000 0.559 125 M N 0.639 120.274 119.600 0.057 0.000 2.157 125 M HA 0.688 5.167 4.480 -0.000 0.000 0.354 125 M C -0.441 175.878 176.300 0.031 0.000 1.170 125 M CA -0.533 54.791 55.300 0.041 0.000 1.060 125 M CB 1.692 34.315 32.600 0.038 0.000 1.615 125 M HN 0.756 nan 8.290 nan 0.000 0.460 126 V N 7.331 127.256 119.914 0.019 0.000 2.357 126 V HA 0.468 4.588 4.120 -0.000 0.000 0.284 126 V C -0.246 175.847 176.094 -0.002 0.000 1.018 126 V CA -0.572 61.734 62.300 0.010 0.000 0.841 126 V CB 1.071 32.894 31.823 -0.001 0.000 0.991 126 V HN 0.809 nan 8.190 nan 0.000 0.437 127 I N 4.936 125.512 120.570 0.009 0.000 2.336 127 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 127 I C -0.371 175.754 176.117 0.014 0.000 0.991 127 I CA -0.579 60.730 61.300 0.015 0.000 1.227 127 I CB 1.915 39.932 38.000 0.029 0.000 1.366 127 I HN 0.298 nan 8.210 nan 0.000 0.466 128 V N 6.243 126.158 119.914 0.002 0.000 2.350 128 V HA 0.470 4.590 4.120 -0.000 0.000 0.276 128 V C 0.130 176.280 176.094 0.093 0.000 1.028 128 V CA 0.014 62.315 62.300 0.001 0.000 0.860 128 V CB 1.222 32.969 31.823 -0.127 0.000 0.990 128 V HN 0.871 nan 8.190 nan 0.000 0.453 129 T N 2.825 117.491 114.554 0.186 0.000 2.612 129 T HA 0.850 5.200 4.350 -0.000 0.000 0.296 129 T C -0.179 174.650 174.700 0.214 0.000 1.148 129 T CA 0.541 62.745 62.100 0.175 0.000 1.077 129 T CB 1.472 70.400 68.868 0.100 0.000 1.591 129 T HN 1.613 nan 8.240 nan 0.000 0.479 130 G N 0.784 109.650 108.800 0.110 0.000 2.498 130 G HA2 0.152 4.112 3.960 -0.000 0.000 0.651 130 G HA3 0.152 4.112 3.960 -0.000 0.000 0.651 130 G C -1.380 173.531 174.900 0.019 0.000 1.284 130 G CA -0.215 44.911 45.100 0.044 0.000 0.950 130 G HN 0.750 nan 8.290 nan 0.000 0.511 131 K N -0.720 119.662 120.400 -0.030 0.000 2.261 131 K HA 0.809 5.129 4.320 -0.000 0.000 0.242 131 K C 0.604 177.157 176.600 -0.079 0.000 1.083 131 K CA 0.131 56.398 56.287 -0.032 0.000 0.880 131 K CB 1.758 34.245 32.500 -0.022 0.000 1.353 131 K HN 2.461 nan 8.250 nan 0.000 0.486 132 G N 0.571 109.335 108.800 -0.059 0.000 2.627 132 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.214 132 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.214 132 G C -0.174 174.688 174.900 -0.063 0.000 1.331 132 G CA -0.215 44.840 45.100 -0.076 0.000 0.891 132 G HN 0.557 nan 8.290 nan 0.000 0.539 133 N N 0.292 118.952 118.700 -0.067 0.000 2.415 133 N HA 0.135 4.875 4.740 -0.000 0.000 0.176 133 N C 1.248 176.765 175.510 0.011 0.000 1.042 133 N CA 1.089 54.125 53.050 -0.023 0.000 0.902 133 N CB -0.016 38.462 38.487 -0.015 0.000 0.986 133 N HN 0.606 nan 8.380 nan 0.000 0.447 134 S N 0.126 115.793 115.700 -0.056 0.000 2.537 134 S HA 0.329 4.799 4.470 -0.000 0.000 0.286 134 S C 0.743 175.508 174.600 0.275 0.000 1.299 134 S CA -0.549 57.680 58.200 0.048 0.000 1.067 134 S CB 0.952 63.927 63.200 -0.375 0.000 0.864 134 S HN 0.288 nan 8.310 nan 0.000 0.494 135 G N 1.891 110.952 108.800 0.436 0.000 2.325 135 G HA2 0.293 4.253 3.960 -0.000 0.000 0.298 135 G HA3 0.293 4.253 3.960 -0.000 0.000 0.298 135 G C 0.461 175.590 174.900 0.381 0.000 1.134 135 G CA -0.744 44.575 45.100 0.364 0.000 0.876 135 G HN 0.699 nan 8.290 nan 0.000 0.452 136 K N 1.444 122.017 120.400 0.290 0.000 2.062 136 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 136 K C 2.639 179.266 176.600 0.045 0.000 1.051 136 K CA 1.490 57.875 56.287 0.163 0.000 0.941 136 K CB -0.051 32.549 32.500 0.166 0.000 0.719 136 K HN 0.468 nan 8.250 nan 0.000 0.440 137 T N 1.720 116.339 114.554 0.108 0.000 2.708 137 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 137 T C -1.076 173.722 174.700 0.163 0.000 1.037 137 T CA 1.283 63.467 62.100 0.140 0.000 1.146 137 T CB -0.955 68.016 68.868 0.170 0.000 0.865 137 T HN 0.095 nan 8.240 nan 0.000 0.435 138 P HA -0.045 nan 4.420 nan 0.000 0.216 138 P C 1.587 178.869 177.300 -0.031 0.000 1.150 138 P CA 0.628 63.798 63.100 0.116 0.000 0.843 138 P CB -0.127 31.705 31.700 0.219 0.000 0.787 139 L N -0.026 121.110 121.223 -0.145 0.000 2.093 139 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 139 L C 2.178 178.833 176.870 -0.359 0.000 1.085 139 L CA 1.481 56.095 54.840 -0.377 0.000 0.755 139 L CB -1.221 40.355 42.059 -0.805 0.000 0.904 139 L HN -0.112 nan 8.230 nan 0.000 0.435 140 V N -3.244 116.504 119.914 -0.277 0.000 2.427 140 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 140 V C 2.454 178.303 176.094 -0.407 0.000 1.051 140 V CA 1.834 63.943 62.300 -0.318 0.000 1.048 140 V CB -1.255 30.415 31.823 -0.254 0.000 0.666 140 V HN 0.529 nan 8.190 nan 0.000 0.456 141 H N 0.986 119.917 119.070 -0.232 0.000 2.389 141 H HA 0.056 4.612 4.556 -0.000 0.000 0.299 141 H C 2.548 177.643 175.328 -0.388 0.000 1.081 141 H CA 1.927 57.810 56.048 -0.275 0.000 1.345 141 H CB -0.246 29.484 29.762 -0.053 0.000 1.393 141 H HN 0.595 nan 8.280 nan 0.000 0.520 142 A N 1.234 123.928 122.820 -0.210 0.000 1.877 142 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 142 A C 2.706 180.032 177.584 -0.430 0.000 1.186 142 A CA 0.996 52.868 52.037 -0.275 0.000 0.620 142 A CB -0.917 17.936 19.000 -0.246 0.000 0.822 142 A HN 0.265 nan 8.150 nan 0.000 0.443 143 L N -0.693 120.250 121.223 -0.467 0.000 2.042 143 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 143 L C 2.855 179.367 176.870 -0.598 0.000 1.076 143 L CA 1.122 55.637 54.840 -0.541 0.000 0.749 143 L CB -0.874 40.907 42.059 -0.463 0.000 0.893 143 L HN 0.528 nan 8.230 nan 0.000 0.432 144 G N -0.605 107.775 108.800 -0.700 0.000 2.491 144 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 144 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 144 G C 1.505 175.878 174.900 -0.879 0.000 1.180 144 G CA 0.806 45.308 45.100 -0.997 0.000 0.774 144 G HN 0.308 nan 8.290 nan 0.000 0.562 145 E N 1.098 120.831 120.200 -0.780 0.000 2.051 145 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 145 E C 2.875 179.295 176.600 -0.299 0.000 0.991 145 E CA 1.269 57.508 56.400 -0.268 0.000 0.799 145 E CB -0.451 29.184 29.700 -0.108 0.000 0.748 145 E HN 0.281 nan 8.360 nan 0.000 0.449 146 A N 1.185 123.693 122.820 -0.519 0.000 1.902 146 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 146 A C 2.454 179.678 177.584 -0.599 0.000 1.181 146 A CA 1.337 52.887 52.037 -0.812 0.000 0.623 146 A CB -0.647 17.382 19.000 -1.618 0.000 0.818 146 A HN 0.304 nan 8.150 nan 0.000 0.443 147 L N -0.880 120.032 121.223 -0.518 0.000 2.240 147 L HA 0.006 4.345 4.340 -0.000 0.000 0.211 147 L C 2.728 179.486 176.870 -0.187 0.000 1.106 147 L CA 0.658 55.300 54.840 -0.329 0.000 0.793 147 L CB -0.801 41.047 42.059 -0.352 0.000 0.927 147 L HN 0.469 nan 8.230 nan 0.000 0.446 148 G N -0.125 108.575 108.800 -0.166 0.000 2.442 148 G HA2 0.036 3.996 3.960 -0.000 0.000 0.219 148 G HA3 0.036 3.996 3.960 -0.000 0.000 0.219 148 G C 1.310 176.184 174.900 -0.044 0.000 1.141 148 G CA 0.965 46.027 45.100 -0.064 0.000 0.763 148 G HN 0.526 nan 8.290 nan 0.000 0.554 149 G N 0.412 109.183 108.800 -0.048 0.000 2.846 149 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.317 149 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.317 149 G C 1.245 176.154 174.900 0.014 0.000 1.210 149 G CA 1.031 46.130 45.100 -0.001 0.000 0.972 149 G HN 0.542 nan 8.290 nan 0.000 0.567 150 K N 1.420 121.828 120.400 0.015 0.000 2.365 150 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 150 K C -0.023 176.585 176.600 0.014 0.000 1.042 150 K CA 0.750 57.048 56.287 0.017 0.000 0.987 150 K CB 0.093 32.603 32.500 0.018 0.000 0.779 150 K HN 0.440 nan 8.250 nan 0.000 0.484 151 D N 1.145 121.550 120.400 0.009 0.000 2.181 151 D HA 0.153 4.793 4.640 -0.000 0.000 0.248 151 D C -0.326 175.986 176.300 0.021 0.000 1.020 151 D CA -0.337 53.670 54.000 0.012 0.000 0.891 151 D CB 1.343 42.141 40.800 -0.003 0.000 1.187 151 D HN -0.143 nan 8.370 nan 0.000 0.443 152 K N 0.808 121.213 120.400 0.008 0.000 2.319 152 K HA 0.131 4.451 4.320 -0.000 0.000 0.265 152 K C -0.177 176.411 176.600 -0.020 0.000 1.000 152 K CA -0.220 56.045 56.287 -0.036 0.000 0.943 152 K CB 0.427 32.866 32.500 -0.101 0.000 0.950 152 K HN 0.430 nan 8.250 nan 0.000 0.485 153 Y N -1.035 119.202 120.300 -0.106 0.000 2.419 153 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 153 Y C -0.466 175.315 175.900 -0.198 0.000 1.162 153 Y CA -1.410 56.603 58.100 -0.145 0.000 1.174 153 Y CB 0.911 39.284 38.460 -0.145 0.000 1.228 153 Y HN 0.492 nan 8.280 nan 0.000 0.473 154 A N 1.816 124.531 122.820 -0.174 0.000 2.306 154 A HA 0.677 4.997 4.320 -0.000 0.000 0.314 154 A C -0.604 176.924 177.584 -0.092 0.000 1.164 154 A CA -0.652 51.204 52.037 -0.302 0.000 0.822 154 A CB 0.260 19.015 19.000 -0.407 0.000 1.130 154 A HN 0.812 nan 8.150 nan 0.000 0.496 155 T N 2.044 116.527 114.554 -0.119 0.000 2.791 155 T HA 0.471 4.821 4.350 -0.000 0.000 0.288 155 T C -0.497 174.177 174.700 -0.044 0.000 0.999 155 T CA -0.306 61.782 62.100 -0.020 0.000 0.952 155 T CB 1.057 69.956 68.868 0.053 0.000 0.938 155 T HN 0.396 nan 8.240 nan 0.000 0.444 156 V N 4.978 124.887 119.914 -0.009 0.000 2.370 156 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 156 V C 0.360 176.494 176.094 0.067 0.000 1.029 156 V CA -0.753 61.561 62.300 0.023 0.000 0.870 156 V CB 0.874 32.725 31.823 0.047 0.000 0.984 156 V HN 0.701 nan 8.190 nan 0.000 0.451 157 R N 4.095 124.584 120.500 -0.018 0.000 2.460 157 R HA 0.690 5.030 4.340 -0.000 0.000 0.303 157 R C -1.327 175.025 176.300 0.087 0.000 0.968 157 R CA -0.486 55.516 56.100 -0.163 0.000 0.889 157 R CB 1.982 31.794 30.300 -0.814 0.000 1.123 157 R HN 0.613 nan 8.270 nan 0.000 0.455 158 F N 0.383 120.375 119.950 0.070 0.000 2.604 158 F HA 0.394 4.921 4.527 -0.000 0.000 0.316 158 F C 0.250 176.144 175.800 0.157 0.000 1.136 158 F CA -0.223 57.812 58.000 0.058 0.000 0.989 158 F CB 2.008 40.818 39.000 -0.317 0.000 1.258 158 F HN 0.704 nan 8.300 nan 0.000 0.451 159 G N 3.422 111.882 108.800 -0.566 0.000 2.225 159 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.264 159 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.264 159 G C -0.617 174.089 174.900 -0.323 0.000 1.060 159 G CA 0.172 44.844 45.100 -0.712 0.000 0.833 159 G HN 0.592 nan 8.290 nan 0.000 0.498 160 E N -0.418 119.609 120.200 -0.289 0.000 2.256 160 E HA 0.441 4.790 4.350 -0.000 0.000 0.267 160 E C -2.409 173.934 176.600 -0.429 0.000 0.892 160 E CA -2.029 54.097 56.400 -0.456 0.000 0.775 160 E CB 2.299 31.509 29.700 -0.816 0.000 1.207 160 E HN 0.073 nan 8.360 nan 0.000 0.420 161 P HA 0.273 nan 4.420 nan 0.000 0.218 161 P C -0.541 176.644 177.300 -0.193 0.000 1.793 161 P CA 0.154 63.138 63.100 -0.193 0.000 0.941 161 P CB -0.026 31.593 31.700 -0.135 0.000 1.919 162 L N -0.283 120.788 121.223 -0.254 0.000 2.327 162 L HA 0.444 4.784 4.340 -0.000 0.000 0.258 162 L C 0.609 177.497 176.870 0.029 0.000 1.024 162 L CA -1.172 53.573 54.840 -0.159 0.000 0.825 162 L CB 2.059 43.941 42.059 -0.294 0.000 1.386 162 L HN -0.055 nan 8.230 nan 0.000 0.417 163 S N -0.312 115.437 115.700 0.082 0.000 2.560 163 S HA 0.351 4.820 4.470 -0.000 0.000 0.284 163 S C 1.060 175.770 174.600 0.183 0.000 1.327 163 S CA 0.185 58.448 58.200 0.105 0.000 1.055 163 S CB 0.943 64.180 63.200 0.062 0.000 0.868 163 S HN 1.169 nan 8.310 nan 0.000 0.506 164 G N 1.286 110.162 108.800 0.127 0.000 2.175 164 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 164 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 164 G C -0.128 174.841 174.900 0.114 0.000 0.979 164 G CA 0.510 45.668 45.100 0.096 0.000 0.663 164 G HN 0.850 nan 8.290 nan 0.000 0.533 165 Y N 0.853 121.161 120.300 0.013 0.000 2.436 165 Y HA 0.321 4.871 4.550 -0.000 0.000 0.343 165 Y C 1.043 176.959 175.900 0.027 0.000 1.008 165 Y CA -0.270 57.841 58.100 0.019 0.000 1.241 165 Y CB 0.542 38.991 38.460 -0.019 0.000 1.153 165 Y HN 0.294 nan 8.280 nan 0.000 0.521 166 N N 1.558 120.343 118.700 0.142 0.000 2.412 166 N HA -0.079 4.661 4.740 -0.000 0.000 0.254 166 N C 0.547 176.171 175.510 0.189 0.000 1.232 166 N CA 0.871 54.032 53.050 0.185 0.000 0.880 166 N CB 0.657 39.285 38.487 0.235 0.000 1.076 166 N HN 0.705 nan 8.380 nan 0.000 0.458 167 T N -1.350 113.289 114.554 0.142 0.000 3.091 167 T HA 0.135 4.485 4.350 -0.000 0.000 0.277 167 T C -0.131 174.736 174.700 0.279 0.000 0.996 167 T CA -0.553 61.548 62.100 0.001 0.000 0.897 167 T CB -0.121 68.706 68.868 -0.069 0.000 1.109 167 T HN 0.439 nan 8.240 nan 0.000 0.534 168 D N 0.814 121.447 120.400 0.387 0.000 2.313 168 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 168 D C 0.387 176.968 176.300 0.469 0.000 1.142 168 D CA -0.742 53.482 54.000 0.373 0.000 0.847 168 D CB 0.903 41.843 40.800 0.233 0.000 1.082 168 D HN 0.077 nan 8.370 nan 0.000 0.480 169 F N 4.867 125.014 119.950 0.327 0.000 2.154 169 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 169 F C 1.598 177.482 175.800 0.141 0.000 1.087 169 F CA 1.463 59.559 58.000 0.161 0.000 1.274 169 F CB 0.136 39.232 39.000 0.159 0.000 1.009 169 F HN 0.366 nan 8.300 nan 0.000 0.485 170 N N -0.050 118.807 118.700 0.260 0.000 2.270 170 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 170 N C 1.981 177.514 175.510 0.037 0.000 1.016 170 N CA 1.349 54.487 53.050 0.146 0.000 0.870 170 N CB -0.607 38.000 38.487 0.200 0.000 0.979 170 N HN 0.224 nan 8.380 nan 0.000 0.431 171 V N 0.814 120.774 119.914 0.078 0.000 2.515 171 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 171 V C 1.908 177.990 176.094 -0.019 0.000 1.058 171 V CA 1.027 63.358 62.300 0.053 0.000 1.064 171 V CB -0.622 31.264 31.823 0.104 0.000 0.675 171 V HN 0.179 nan 8.190 nan 0.000 0.461 172 F N 1.704 121.490 119.950 -0.274 0.000 2.113 172 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 172 F C 2.310 177.814 175.800 -0.493 0.000 1.103 172 F CA 2.049 59.757 58.000 -0.486 0.000 1.248 172 F CB -0.551 37.812 39.000 -1.060 0.000 0.999 172 F HN 0.101 nan 8.300 nan 0.000 0.475 173 V N -1.632 117.810 119.914 -0.787 0.000 2.490 173 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 173 V C 2.211 178.067 176.094 -0.397 0.000 1.061 173 V CA 2.291 64.191 62.300 -0.667 0.000 1.064 173 V CB -1.065 30.527 31.823 -0.385 0.000 0.670 173 V HN 0.463 nan 8.190 nan 0.000 0.461 174 D N 0.584 120.855 120.400 -0.214 0.000 2.117 174 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 174 D C 1.779 177.922 176.300 -0.261 0.000 0.987 174 D CA 1.933 55.871 54.000 -0.103 0.000 0.829 174 D CB -0.035 40.775 40.800 0.016 0.000 0.961 174 D HN 0.521 nan 8.370 nan 0.000 0.460 175 D N 0.406 120.645 120.400 -0.269 0.000 2.117 175 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 175 D C 2.057 178.163 176.300 -0.324 0.000 0.987 175 D CA 0.353 54.206 54.000 -0.244 0.000 0.829 175 D CB -0.306 40.391 40.800 -0.172 0.000 0.961 175 D HN 0.281 nan 8.370 nan 0.000 0.460 176 I N 0.998 121.273 120.570 -0.492 0.000 2.315 176 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 176 I C 2.034 177.929 176.117 -0.370 0.000 1.117 176 I CA 0.827 61.860 61.300 -0.445 0.000 1.404 176 I CB -0.573 37.061 38.000 -0.609 0.000 1.071 176 I HN -0.086 nan 8.210 nan 0.000 0.419 177 A N 0.713 123.239 122.820 -0.490 0.000 1.883 177 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 177 A C 2.606 179.884 177.584 -0.510 0.000 1.186 177 A CA 2.045 53.712 52.037 -0.618 0.000 0.624 177 A CB -0.801 17.506 19.000 -1.157 0.000 0.822 177 A HN 0.506 nan 8.150 nan 0.000 0.444 178 R N -0.354 119.868 120.500 -0.464 0.000 2.081 178 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 178 R C 2.260 178.513 176.300 -0.079 0.000 1.131 178 R CA 1.557 57.505 56.100 -0.253 0.000 0.960 178 R CB -0.462 29.736 30.300 -0.170 0.000 0.856 178 R HN 0.415 nan 8.270 nan 0.000 0.436 179 A N 1.065 123.845 122.820 -0.067 0.000 1.883 179 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 179 A C 2.257 179.910 177.584 0.114 0.000 1.186 179 A CA 1.748 53.823 52.037 0.064 0.000 0.624 179 A CB -0.484 18.497 19.000 -0.031 0.000 0.822 179 A HN 0.398 nan 8.150 nan 0.000 0.444 180 M N -0.801 118.825 119.600 0.043 0.000 2.229 180 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 180 M C 1.990 178.435 176.300 0.243 0.000 1.063 180 M CA 1.067 56.463 55.300 0.160 0.000 1.114 180 M CB -0.425 32.257 32.600 0.136 0.000 1.387 180 M HN 0.357 nan 8.290 nan 0.000 0.420 181 L N -0.492 120.810 121.223 0.132 0.000 2.201 181 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 181 L C 2.022 178.913 176.870 0.036 0.000 1.105 181 L CA 1.230 56.140 54.840 0.117 0.000 0.775 181 L CB -0.254 41.815 42.059 0.016 0.000 0.913 181 L HN 0.408 nan 8.230 nan 0.000 0.440 182 Q N -2.389 117.417 119.800 0.009 0.000 2.211 182 Q HA 0.214 4.554 4.340 -0.000 0.000 0.242 182 Q C -0.372 175.351 176.000 -0.462 0.000 0.825 182 Q CA 0.030 55.698 55.803 -0.225 0.000 0.951 182 Q CB 1.208 29.755 28.738 -0.318 0.000 1.130 182 Q HN 0.435 nan 8.270 nan 0.000 0.496 183 H N -0.679 118.523 119.070 0.219 0.000 2.894 183 H HA 0.260 4.816 4.556 -0.000 0.000 0.367 183 H C -0.030 175.211 175.328 -0.145 0.000 1.144 183 H CA -0.408 55.678 56.048 0.065 0.000 1.180 183 H CB 1.956 31.710 29.762 -0.014 0.000 1.758 183 H HN -0.037 nan 8.280 nan 0.000 0.541 184 R N 1.520 121.640 120.500 -0.633 0.000 2.093 184 R HA 0.081 4.421 4.340 -0.000 0.000 0.224 184 R C -0.250 175.857 176.300 -0.322 0.000 1.101 184 R CA 0.738 56.237 56.100 -1.001 0.000 0.979 184 R CB 0.451 29.944 30.300 -1.345 0.000 0.877 184 R HN 0.234 nan 8.270 nan 0.000 0.441 185 V N 2.115 121.929 119.914 -0.167 0.000 2.444 185 V HA 0.401 4.520 4.120 -0.000 0.000 0.294 185 V C -0.600 175.488 176.094 -0.010 0.000 1.022 185 V CA -0.653 61.597 62.300 -0.084 0.000 0.850 185 V CB 1.730 33.502 31.823 -0.084 0.000 0.992 185 V HN 0.097 nan 8.190 nan 0.000 0.426 186 I N 4.686 125.243 120.570 -0.021 0.000 2.582 186 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 186 I C -0.719 175.376 176.117 -0.037 0.000 1.066 186 I CA -0.878 60.418 61.300 -0.006 0.000 1.053 186 I CB 2.430 40.429 38.000 -0.003 0.000 1.241 186 I HN 0.260 nan 8.210 nan 0.000 0.421 187 V N 6.619 126.520 119.914 -0.023 0.000 2.513 187 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 187 V C -0.154 175.923 176.094 -0.029 0.000 1.035 187 V CA -0.502 61.744 62.300 -0.091 0.000 0.889 187 V CB 2.105 33.797 31.823 -0.219 0.000 0.988 187 V HN 0.459 nan 8.190 nan 0.000 0.440 188 I N 3.900 124.471 120.570 0.001 0.000 2.362 188 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 188 I C -0.897 175.277 176.117 0.095 0.000 0.994 188 I CA -0.249 61.108 61.300 0.095 0.000 1.158 188 I CB 1.703 39.805 38.000 0.170 0.000 1.315 188 I HN 0.509 nan 8.210 nan 0.000 0.451 189 D N 5.639 126.127 120.400 0.145 0.000 2.440 189 D HA 0.434 5.074 4.640 -0.000 0.000 0.252 189 D C -0.802 175.677 176.300 0.298 0.000 1.180 189 D CA -0.028 54.092 54.000 0.200 0.000 0.894 189 D CB 1.339 42.291 40.800 0.253 0.000 1.111 189 D HN 0.572 nan 8.370 nan 0.000 0.544 190 S N 2.285 118.124 115.700 0.232 0.000 2.685 190 S HA 0.410 4.880 4.470 -0.000 0.000 0.282 190 S C 0.766 175.451 174.600 0.140 0.000 1.159 190 S CA -0.818 57.472 58.200 0.150 0.000 0.833 190 S CB 0.957 64.218 63.200 0.102 0.000 1.151 190 S HN 0.286 nan 8.310 nan 0.000 0.485 191 L N 1.182 122.475 121.223 0.117 0.000 2.610 191 L HA 0.129 4.469 4.340 -0.000 0.000 0.232 191 L C 2.490 179.427 176.870 0.111 0.000 1.149 191 L CA 0.477 55.389 54.840 0.120 0.000 0.872 191 L CB -0.494 41.632 42.059 0.110 0.000 0.992 191 L HN 0.880 nan 8.230 nan 0.000 0.447 192 K N 1.022 121.469 120.400 0.078 0.000 2.001 192 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 192 K C 1.523 178.154 176.600 0.051 0.000 1.050 192 K CA 2.104 58.417 56.287 0.043 0.000 0.934 192 K CB 0.009 32.507 32.500 -0.003 0.000 0.718 192 K HN 0.231 nan 8.250 nan 0.000 0.443 193 N N 0.183 118.904 118.700 0.036 0.000 2.550 193 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 193 N C 1.376 177.034 175.510 0.246 0.000 1.110 193 N CA 0.533 53.623 53.050 0.066 0.000 0.912 193 N CB 0.244 38.640 38.487 -0.151 0.000 0.968 193 N HN 0.085 nan 8.380 nan 0.000 0.448 194 V N 0.664 120.743 119.914 0.273 0.000 2.331 194 V HA 0.018 4.138 4.120 -0.000 0.000 0.242 194 V C 1.516 177.704 176.094 0.156 0.000 1.034 194 V CA 0.599 63.059 62.300 0.267 0.000 1.027 194 V CB -0.007 31.975 31.823 0.264 0.000 0.667 194 V HN 0.117 nan 8.190 nan 0.000 0.457 208 S N 2.137 117.784 115.700 -0.089 0.000 2.624 208 S HA 0.362 4.832 4.470 -0.000 0.000 0.263 208 S C 0.807 175.366 174.600 -0.069 0.000 1.287 208 S CA -0.420 57.708 58.200 -0.120 0.000 0.990 208 S CB 1.270 64.320 63.200 -0.250 0.000 0.950 208 S HN 0.356 nan 8.310 nan 0.000 0.561 209 R N 0.538 121.002 120.500 -0.060 0.000 2.081 209 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 209 R C 2.561 178.896 176.300 0.059 0.000 1.131 209 R CA 1.387 57.487 56.100 0.000 0.000 0.960 209 R CB -1.233 29.056 30.300 -0.018 0.000 0.856 209 R HN 0.867 nan 8.270 nan 0.000 0.436 210 G N 0.810 109.585 108.800 -0.042 0.000 2.440 210 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.218 210 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.218 210 G C 1.555 176.442 174.900 -0.021 0.000 1.154 210 G CA 0.882 45.982 45.100 0.000 0.000 0.767 210 G HN 0.423 nan 8.290 nan 0.000 0.552 211 A N 0.299 122.902 122.820 -0.363 0.000 1.902 211 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 211 A C 2.198 179.862 177.584 0.133 0.000 1.181 211 A CA 1.569 53.546 52.037 -0.099 0.000 0.623 211 A CB -0.570 18.330 19.000 -0.166 0.000 0.818 211 A HN 0.412 nan 8.150 nan 0.000 0.443 212 F N 1.104 121.049 119.950 -0.008 0.000 2.134 212 F HA -0.187 4.340 4.527 0.000 0.000 0.299 212 F C 1.740 177.575 175.800 0.059 0.000 1.097 212 F CA 2.052 60.069 58.000 0.027 0.000 1.264 212 F CB -0.091 38.913 39.000 0.005 0.000 1.001 212 F HN 0.227 nan 8.300 nan 0.000 0.479 213 D N 0.395 120.951 120.400 0.260 0.000 2.144 213 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 213 D C 2.178 178.533 176.300 0.091 0.000 0.984 213 D CA 1.225 55.330 54.000 0.175 0.000 0.834 213 D CB -0.541 40.376 40.800 0.195 0.000 0.955 213 D HN 0.315 nan 8.370 nan 0.000 0.465 214 L N 0.168 121.484 121.223 0.154 0.000 2.005 214 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 214 L C 1.967 178.873 176.870 0.059 0.000 1.072 214 L CA 1.131 56.056 54.840 0.141 0.000 0.744 214 L CB -0.438 41.796 42.059 0.292 0.000 0.895 214 L HN -0.045 nan 8.230 nan 0.000 0.433 215 L N -0.391 120.849 121.223 0.028 0.000 2.043 215 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 215 L C 2.674 179.489 176.870 -0.092 0.000 1.075 215 L CA 2.152 56.968 54.840 -0.040 0.000 0.752 215 L CB -1.529 40.469 42.059 -0.102 0.000 0.891 215 L HN 0.603 nan 8.230 nan 0.000 0.432 216 S N -2.853 112.751 115.700 -0.160 0.000 2.575 216 S HA 0.031 4.501 4.470 -0.000 0.000 0.215 216 S C 1.075 175.654 174.600 -0.035 0.000 0.966 216 S CA 0.310 58.428 58.200 -0.138 0.000 0.911 216 S CB 0.001 63.056 63.200 -0.241 0.000 0.780 216 S HN 0.382 nan 8.310 nan 0.000 0.514 217 D N 1.129 121.525 120.400 -0.008 0.000 2.469 217 D HA 0.252 4.892 4.640 -0.000 0.000 0.240 217 D C 1.557 177.870 176.300 0.023 0.000 1.087 217 D CA 0.188 54.198 54.000 0.018 0.000 0.876 217 D CB -0.089 40.721 40.800 0.017 0.000 1.160 217 D HN 0.489 nan 8.370 nan 0.000 0.497 218 I N 0.400 120.980 120.570 0.016 0.000 2.500 218 I HA 0.058 4.228 4.170 -0.000 0.000 0.252 218 I C 1.926 178.075 176.117 0.054 0.000 1.142 218 I CA 1.133 62.444 61.300 0.018 0.000 1.451 218 I CB 0.085 38.083 38.000 -0.003 0.000 1.093 218 I HN -0.049 nan 8.210 nan 0.000 0.430 219 G N 0.601 109.433 108.800 0.053 0.000 2.418 219 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 219 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 219 G C 1.730 176.689 174.900 0.099 0.000 1.158 219 G CA 0.721 45.862 45.100 0.067 0.000 0.771 219 G HN 0.554 nan 8.290 nan 0.000 0.545 220 A N 0.613 123.493 122.820 0.100 0.000 1.873 220 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 220 A C 2.467 180.189 177.584 0.231 0.000 1.186 220 A CA 1.781 53.902 52.037 0.140 0.000 0.616 220 A CB -0.394 18.680 19.000 0.123 0.000 0.823 220 A HN 0.362 nan 8.150 nan 0.000 0.442 221 M N -0.424 119.310 119.600 0.223 0.000 2.082 221 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 221 M C 2.518 179.143 176.300 0.542 0.000 1.069 221 M CA 1.768 57.293 55.300 0.376 0.000 1.102 221 M CB -0.423 32.211 32.600 0.056 0.000 1.336 221 M HN 0.502 nan 8.290 nan 0.000 0.404 222 A N -0.002 123.002 122.820 0.306 0.000 1.873 222 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 222 A C 2.345 180.087 177.584 0.264 0.000 1.186 222 A CA 1.760 53.961 52.037 0.274 0.000 0.616 222 A CB -1.000 18.100 19.000 0.167 0.000 0.823 222 A HN 0.501 nan 8.150 nan 0.000 0.442 223 A N -0.430 122.518 122.820 0.213 0.000 1.933 223 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 223 A C 2.412 180.129 177.584 0.223 0.000 1.175 223 A CA 2.080 54.224 52.037 0.178 0.000 0.628 223 A CB -0.821 18.244 19.000 0.109 0.000 0.814 223 A HN 0.452 nan 8.150 nan 0.000 0.444 224 S N -0.746 115.108 115.700 0.256 0.000 2.382 224 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 224 S C 2.075 176.800 174.600 0.208 0.000 1.027 224 S CA 1.571 59.924 58.200 0.255 0.000 0.991 224 S CB -0.269 63.069 63.200 0.229 0.000 0.823 224 S HN 0.626 nan 8.310 nan 0.000 0.469 225 R N 1.137 121.708 120.500 0.120 0.000 2.115 225 R HA 0.066 4.406 4.340 -0.000 0.000 0.226 225 R C 1.374 177.807 176.300 0.222 0.000 1.100 225 R CA 1.330 57.419 56.100 -0.017 0.000 0.980 225 R CB -0.700 29.689 30.300 0.149 0.000 0.875 225 R HN 0.414 nan 8.270 nan 0.000 0.445 226 G N -0.794 108.261 108.800 0.426 0.000 2.132 226 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 226 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 226 G C 0.285 175.417 174.900 0.387 0.000 0.989 226 G CA 0.277 45.674 45.100 0.494 0.000 0.676 226 G HN 0.627 nan 8.290 nan 0.000 0.522 227 C N -1.119 118.381 119.300 0.333 0.000 2.349 227 C HA 0.907 5.367 4.460 -0.000 0.000 0.361 227 C C 0.761 175.821 174.990 0.116 0.000 1.189 227 C CA -0.979 58.146 59.018 0.178 0.000 2.155 227 C CB 1.838 29.704 27.740 0.210 0.000 2.336 227 C HN 0.977 nan 8.230 nan 0.000 0.540 228 V N 2.162 122.100 119.914 0.039 0.000 2.448 228 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 228 V C -0.578 175.519 176.094 0.005 0.000 1.025 228 V CA -0.217 62.099 62.300 0.028 0.000 0.859 228 V CB 1.739 33.562 31.823 0.001 0.000 0.988 228 V HN 0.904 nan 8.190 nan 0.000 0.431 229 V N 8.385 128.309 119.914 0.016 0.000 2.347 229 V HA 0.501 4.621 4.120 -0.000 0.000 0.280 229 V C -0.072 176.011 176.094 -0.018 0.000 1.021 229 V CA -0.356 61.944 62.300 0.000 0.000 0.847 229 V CB 1.388 33.222 31.823 0.018 0.000 0.990 229 V HN 0.709 nan 8.190 nan 0.000 0.444 230 I N 4.706 125.243 120.570 -0.056 0.000 2.328 230 I HA 0.704 4.874 4.170 -0.000 0.000 0.287 230 I C 0.329 176.404 176.117 -0.070 0.000 1.012 230 I CA -0.192 61.055 61.300 -0.089 0.000 1.195 230 I CB 1.412 39.308 38.000 -0.173 0.000 1.350 230 I HN 0.661 nan 8.210 nan 0.000 0.464 231 A N 4.708 127.507 122.820 -0.034 0.000 2.343 231 A HA 0.697 5.017 4.320 -0.000 0.000 0.308 231 A C -0.055 177.532 177.584 0.004 0.000 1.092 231 A CA -0.584 51.456 52.037 0.006 0.000 0.751 231 A CB 1.262 20.291 19.000 0.049 0.000 1.203 231 A HN 0.673 nan 8.150 nan 0.000 0.452 232 S N 1.637 117.346 115.700 0.016 0.000 2.565 232 S HA 0.629 5.099 4.470 -0.000 0.000 0.274 232 S C -0.566 174.068 174.600 0.057 0.000 1.309 232 S CA -0.370 57.848 58.200 0.031 0.000 1.043 232 S CB 1.048 64.271 63.200 0.039 0.000 0.939 232 S HN 1.243 nan 8.310 nan 0.000 0.504 233 L N 2.843 124.104 121.223 0.063 0.000 2.457 233 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 233 L C -1.367 175.545 176.870 0.069 0.000 0.979 233 L CA -0.490 54.388 54.840 0.064 0.000 0.857 233 L CB 1.229 43.324 42.059 0.060 0.000 1.213 233 L HN 0.762 nan 8.230 nan 0.000 0.418 234 N N 6.493 125.229 118.700 0.061 0.000 2.411 234 N HA 0.409 5.149 4.740 -0.000 0.000 0.259 234 N C -1.798 173.739 175.510 0.044 0.000 1.103 234 N CA -1.041 52.042 53.050 0.056 0.000 0.954 234 N CB 1.107 39.621 38.487 0.046 0.000 1.085 234 N HN 0.446 nan 8.380 nan 0.000 0.485 235 P HA 0.009 nan 4.420 nan 0.000 0.255 235 P C 0.511 177.825 177.300 0.024 0.000 1.248 235 P CA 0.491 63.611 63.100 0.033 0.000 0.807 235 P CB 0.083 31.802 31.700 0.032 0.000 1.150 236 T N -3.162 111.405 114.554 0.022 0.000 2.977 236 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 236 T C 1.069 175.775 174.700 0.011 0.000 1.105 236 T CA 0.382 62.491 62.100 0.015 0.000 1.116 236 T CB -1.110 67.766 68.868 0.013 0.000 0.878 236 T HN -0.006 nan 8.240 nan 0.000 0.509 237 S N 3.251 118.959 115.700 0.013 0.000 2.519 237 S HA 0.164 4.634 4.470 -0.000 0.000 0.320 237 S C 0.394 175.002 174.600 0.012 0.000 1.179 237 S CA -0.533 57.673 58.200 0.011 0.000 1.173 237 S CB -0.206 63.002 63.200 0.013 0.000 1.224 237 S HN 0.379 nan 8.310 nan 0.000 0.542 238 N N 3.206 121.912 118.700 0.009 0.000 2.597 238 N HA 0.109 4.849 4.740 -0.000 0.000 0.269 238 N C -0.916 174.599 175.510 0.009 0.000 1.204 238 N CA -0.119 52.936 53.050 0.009 0.000 0.947 238 N CB 0.105 38.596 38.487 0.006 0.000 1.258 238 N HN 0.506 nan 8.380 nan 0.000 0.508 239 D N -0.083 120.324 120.400 0.011 0.000 2.304 239 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 239 D C 1.027 177.334 176.300 0.013 0.000 1.107 239 D CA -0.237 53.769 54.000 0.011 0.000 0.885 239 D CB 1.144 41.952 40.800 0.012 0.000 1.192 239 D HN -0.003 nan 8.370 nan 0.000 0.436 240 D N 1.451 121.858 120.400 0.011 0.000 2.182 240 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 240 D C 1.602 177.912 176.300 0.016 0.000 0.986 240 D CA 1.096 55.103 54.000 0.012 0.000 0.847 240 D CB 0.232 41.038 40.800 0.010 0.000 0.942 240 D HN 0.410 nan 8.370 nan 0.000 0.467 241 K N 0.452 120.863 120.400 0.018 0.000 1.991 241 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 241 K C 2.263 178.880 176.600 0.028 0.000 1.045 241 K CA 0.582 56.883 56.287 0.023 0.000 0.937 241 K CB -0.024 32.490 32.500 0.022 0.000 0.720 241 K HN -0.001 nan 8.250 nan 0.000 0.438 242 I N 0.709 121.295 120.570 0.026 0.000 2.353 242 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 242 I C 2.240 178.374 176.117 0.029 0.000 1.119 242 I CA 0.478 61.796 61.300 0.031 0.000 1.417 242 I CB -0.041 37.976 38.000 0.028 0.000 1.078 242 I HN 0.088 nan 8.210 nan 0.000 0.421 243 V N 1.053 120.982 119.914 0.023 0.000 2.546 243 V HA -0.265 3.855 4.120 -0.000 0.000 0.254 243 V C 2.328 178.436 176.094 0.023 0.000 1.076 243 V CA 1.955 64.268 62.300 0.022 0.000 1.087 243 V CB -0.396 31.437 31.823 0.017 0.000 0.674 243 V HN 0.403 nan 8.190 nan 0.000 0.470 244 E N -0.835 119.381 120.200 0.025 0.000 2.276 244 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 244 E C 1.875 178.494 176.600 0.032 0.000 0.983 244 E CA 0.585 57.001 56.400 0.027 0.000 0.861 244 E CB -0.115 29.601 29.700 0.026 0.000 0.817 244 E HN 0.547 nan 8.360 nan 0.000 0.485 245 L N 0.748 121.994 121.223 0.038 0.000 2.201 245 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 245 L C 2.083 178.973 176.870 0.034 0.000 1.105 245 L CA 1.012 55.878 54.840 0.043 0.000 0.775 245 L CB -0.251 41.841 42.059 0.056 0.000 0.913 245 L HN -0.128 nan 8.230 nan 0.000 0.440 246 V N -0.349 119.585 119.914 0.033 0.000 2.307 246 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 246 V C 2.518 178.628 176.094 0.027 0.000 1.045 246 V CA 2.044 64.363 62.300 0.032 0.000 1.024 246 V CB -0.581 31.262 31.823 0.033 0.000 0.651 246 V HN 0.449 nan 8.190 nan 0.000 0.449 247 K N -0.240 120.175 120.400 0.025 0.000 2.148 247 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 247 K C 2.170 178.781 176.600 0.018 0.000 1.050 247 K CA 1.544 57.843 56.287 0.021 0.000 0.942 247 K CB -0.128 32.383 32.500 0.019 0.000 0.724 247 K HN 0.605 nan 8.250 nan 0.000 0.446 248 E N 1.153 121.364 120.200 0.018 0.000 2.017 248 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 248 E C 2.048 178.650 176.600 0.003 0.000 0.997 248 E CA 1.208 57.615 56.400 0.012 0.000 0.804 248 E CB -0.131 29.579 29.700 0.017 0.000 0.757 248 E HN 0.255 nan 8.360 nan 0.000 0.448 249 A N 0.618 123.440 122.820 0.002 0.000 1.915 249 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 249 A C 2.404 179.993 177.584 0.008 0.000 1.198 249 A CA 2.545 54.582 52.037 0.000 0.000 0.647 249 A CB -0.820 18.188 19.000 0.013 0.000 0.825 249 A HN 0.378 nan 8.150 nan 0.000 0.456 250 S N -0.971 114.738 115.700 0.016 0.000 2.362 250 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 250 S C 2.057 176.665 174.600 0.012 0.000 1.032 250 S CA 0.961 59.172 58.200 0.018 0.000 0.973 250 S CB -0.297 62.918 63.200 0.025 0.000 0.849 250 S HN 0.589 nan 8.310 nan 0.000 0.465 251 R N 1.163 121.669 120.500 0.010 0.000 2.080 251 R HA -0.022 4.318 4.340 -0.000 0.000 0.236 251 R C 2.122 178.424 176.300 0.003 0.000 1.137 251 R CA 1.627 57.731 56.100 0.007 0.000 0.943 251 R CB -0.280 30.025 30.300 0.008 0.000 0.846 251 R HN 0.436 nan 8.270 nan 0.000 0.431 252 A N -0.421 122.400 122.820 0.002 0.000 2.211 252 A HA 0.114 4.434 4.320 -0.000 0.000 0.208 252 A C 0.954 178.536 177.584 -0.003 0.000 1.250 252 A CA -0.168 51.870 52.037 0.000 0.000 0.935 252 A CB 0.413 19.414 19.000 0.002 0.000 0.982 252 A HN 0.142 nan 8.150 nan 0.000 0.490 253 N N 0.904 119.600 118.700 -0.007 0.000 2.322 253 N HA 0.061 4.801 4.740 -0.000 0.000 0.194 253 N C 0.161 175.674 175.510 0.005 0.000 1.126 253 N CA 0.796 53.840 53.050 -0.010 0.000 0.845 253 N CB 0.398 38.868 38.487 -0.027 0.000 0.976 253 N HN 0.488 nan 8.380 nan 0.000 0.475 254 S N -2.017 113.687 115.700 0.008 0.000 2.513 254 S HA 0.408 4.878 4.470 -0.000 0.000 0.299 254 S C 0.858 175.464 174.600 0.009 0.000 1.087 254 S CA -0.633 57.575 58.200 0.013 0.000 1.012 254 S CB 1.964 65.172 63.200 0.014 0.000 1.044 254 S HN -0.007 nan 8.310 nan 0.000 0.485 255 T N 2.154 116.717 114.554 0.015 0.000 2.978 255 T HA 0.212 4.562 4.350 -0.000 0.000 0.262 255 T C 0.365 175.063 174.700 -0.003 0.000 1.063 255 T CA 0.611 62.716 62.100 0.007 0.000 1.140 255 T CB -0.163 68.721 68.868 0.027 0.000 0.886 255 T HN 0.674 nan 8.240 nan 0.000 0.470 256 S N -0.172 115.534 115.700 0.011 0.000 2.588 256 S HA 0.695 5.164 4.470 -0.000 0.000 0.275 256 S C -1.460 173.146 174.600 0.009 0.000 1.130 256 S CA -0.838 57.366 58.200 0.006 0.000 0.855 256 S CB 2.228 65.450 63.200 0.036 0.000 1.116 256 S HN 0.190 nan 8.310 nan 0.000 0.472 257 L N 2.021 123.246 121.223 0.003 0.000 2.385 257 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 257 L C -1.621 175.260 176.870 0.019 0.000 0.990 257 L CA -0.760 54.088 54.840 0.014 0.000 0.821 257 L CB 1.783 43.849 42.059 0.013 0.000 1.279 257 L HN 0.478 nan 8.230 nan 0.000 0.412 258 V N 5.536 125.475 119.914 0.042 0.000 2.376 258 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 258 V C -0.150 176.087 176.094 0.238 0.000 1.015 258 V CA -0.477 61.872 62.300 0.083 0.000 0.834 258 V CB 1.595 33.404 31.823 -0.023 0.000 1.001 258 V HN 0.572 nan 8.190 nan 0.000 0.428 259 I N 2.306 123.049 120.570 0.290 0.000 2.509 259 I HA 0.785 4.955 4.170 -0.000 0.000 0.293 259 I C 0.450 176.686 176.117 0.199 0.000 1.020 259 I CA -0.510 60.955 61.300 0.274 0.000 1.088 259 I CB 2.307 40.366 38.000 0.098 0.000 1.267 259 I HN 0.562 nan 8.210 nan 0.000 0.430 260 S N 3.469 119.064 115.700 -0.175 0.000 2.579 260 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 260 S C 0.405 174.773 174.600 -0.386 0.000 1.345 260 S CA -0.012 57.687 58.200 -0.834 0.000 1.031 260 S CB 0.874 63.437 63.200 -1.063 0.000 0.892 260 S HN 0.897 nan 8.310 nan 0.000 0.529 261 T N -1.537 112.780 114.554 -0.394 0.000 2.804 261 T HA 0.445 4.795 4.350 -0.000 0.000 0.272 261 T C 0.173 174.762 174.700 -0.185 0.000 0.986 261 T CA -0.706 61.267 62.100 -0.211 0.000 0.999 261 T CB 0.332 69.109 68.868 -0.153 0.000 1.307 261 T HN 0.383 nan 8.240 nan 0.000 0.586 262 D N -0.017 120.313 120.400 -0.116 0.000 2.218 262 D HA 0.021 4.661 4.640 -0.000 0.000 0.204 262 D C 0.619 176.865 176.300 -0.090 0.000 0.976 262 D CA 0.792 54.739 54.000 -0.089 0.000 0.853 262 D CB -0.310 40.456 40.800 -0.057 0.000 0.939 262 D HN 0.299 nan 8.370 nan 0.000 0.481 263 V N 2.237 122.091 119.914 -0.100 0.000 2.407 263 V HA 0.078 4.198 4.120 -0.000 0.000 0.278 263 V C -0.110 175.920 176.094 -0.107 0.000 1.037 263 V CA -0.862 61.392 62.300 -0.076 0.000 0.900 263 V CB 1.613 33.408 31.823 -0.047 0.000 0.983 263 V HN -0.084 nan 8.190 nan 0.000 0.459 264 D N 3.702 124.061 120.400 -0.068 0.000 2.455 264 D HA 0.382 5.021 4.640 -0.000 0.000 0.241 264 D C 1.214 177.499 176.300 -0.025 0.000 1.138 264 D CA 1.644 55.611 54.000 -0.054 0.000 0.877 264 D CB 1.128 41.928 40.800 -0.000 0.000 1.187 264 D HN 0.925 nan 8.370 nan 0.000 0.451 265 G N 2.238 111.022 108.800 -0.026 0.000 2.225 265 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 265 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 265 G C 0.392 175.318 174.900 0.043 0.000 0.988 265 G CA 0.360 45.493 45.100 0.055 0.000 0.625 265 G HN 0.585 nan 8.290 nan 0.000 0.527 266 E N -0.385 119.745 120.200 -0.117 0.000 2.191 266 E HA 0.583 4.933 4.350 -0.000 0.000 0.278 266 E C -0.821 175.623 176.600 -0.260 0.000 0.972 266 E CA -1.121 55.243 56.400 -0.061 0.000 0.804 266 E CB 0.782 30.456 29.700 -0.043 0.000 1.110 266 E HN 0.286 nan 8.360 nan 0.000 0.394 267 W N 1.964 123.250 121.300 -0.024 0.000 2.936 267 W HA 0.323 4.983 4.660 -0.000 0.000 0.338 267 W C -0.541 175.943 176.519 -0.057 0.000 1.121 267 W CA -0.679 56.644 57.345 -0.036 0.000 1.209 267 W CB 1.617 31.053 29.460 -0.040 0.000 1.420 267 W HN 0.414 nan 8.180 nan 0.000 0.516 268 Q N 1.487 121.381 119.800 0.156 0.000 2.271 268 Q HA 0.622 4.962 4.340 -0.000 0.000 0.258 268 Q C -1.268 174.718 176.000 -0.024 0.000 0.936 268 Q CA -0.496 55.321 55.803 0.024 0.000 0.909 268 Q CB 1.580 30.320 28.738 0.003 0.000 1.253 268 Q HN 0.406 nan 8.270 nan 0.000 0.440 269 V N 5.846 125.630 119.914 -0.216 0.000 2.370 269 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 269 V C -0.487 175.465 176.094 -0.237 0.000 1.023 269 V CA -0.635 61.493 62.300 -0.287 0.000 0.857 269 V CB 1.228 32.666 31.823 -0.641 0.000 0.985 269 V HN 0.696 nan 8.190 nan 0.000 0.443 270 L N 4.600 125.752 121.223 -0.118 0.000 2.325 270 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 270 L C -0.100 176.725 176.870 -0.075 0.000 1.004 270 L CA -0.169 54.621 54.840 -0.084 0.000 0.823 270 L CB 2.029 44.059 42.059 -0.049 0.000 1.236 270 L HN 0.566 nan 8.230 nan 0.000 0.415 271 T N 2.186 116.682 114.554 -0.096 0.000 2.809 271 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 271 T C -0.132 174.460 174.700 -0.179 0.000 0.992 271 T CA -0.738 61.290 62.100 -0.120 0.000 0.957 271 T CB 1.227 70.014 68.868 -0.135 0.000 0.942 271 T HN 0.413 nan 8.240 nan 0.000 0.439 272 R N 1.848 122.256 120.500 -0.153 0.000 2.316 272 R HA 0.277 4.617 4.340 -0.000 0.000 0.314 272 R C 1.474 177.588 176.300 -0.310 0.000 1.069 272 R CA -0.180 55.814 56.100 -0.177 0.000 0.959 272 R CB 0.321 30.560 30.300 -0.101 0.000 0.987 272 R HN 0.779 nan 8.270 nan 0.000 0.446 273 T N -0.926 113.377 114.554 -0.419 0.000 3.060 273 T HA 0.283 4.633 4.350 -0.000 0.000 0.249 273 T C 0.868 175.353 174.700 -0.358 0.000 1.079 273 T CA 0.201 61.872 62.100 -0.716 0.000 1.013 273 T CB 0.550 68.902 68.868 -0.859 0.000 0.975 273 T HN 0.713 nan 8.240 nan 0.000 0.518 274 G N 0.635 109.317 108.800 -0.198 0.000 2.341 274 G HA2 0.265 4.225 3.960 -0.000 0.000 0.293 274 G HA3 0.265 4.225 3.960 -0.000 0.000 0.293 274 G C -1.816 173.040 174.900 -0.072 0.000 1.298 274 G CA -0.915 44.117 45.100 -0.113 0.000 0.868 274 G HN 0.321 nan 8.290 nan 0.000 0.540 275 E N 0.179 120.346 120.200 -0.055 0.000 2.328 275 E HA 0.407 4.757 4.350 -0.000 0.000 0.265 275 E C 1.388 177.979 176.600 -0.014 0.000 1.057 275 E CA 1.015 57.398 56.400 -0.028 0.000 0.916 275 E CB -0.148 29.537 29.700 -0.025 0.000 0.993 275 E HN 2.205 nan 8.360 nan 0.000 0.446 276 G N 4.038 112.840 108.800 0.004 0.000 2.168 276 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 276 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 276 G C 0.203 175.111 174.900 0.014 0.000 0.977 276 G CA 0.596 45.709 45.100 0.023 0.000 0.659 276 G HN 0.470 nan 8.290 nan 0.000 0.533 277 L N -0.515 120.706 121.223 -0.005 0.000 2.416 277 L HA 0.486 4.826 4.340 -0.000 0.000 0.263 277 L C 1.155 178.020 176.870 -0.008 0.000 1.065 277 L CA -1.048 53.799 54.840 0.012 0.000 0.798 277 L CB 0.497 42.570 42.059 0.023 0.000 1.267 277 L HN 0.122 nan 8.230 nan 0.000 0.467 278 Q N 0.684 120.492 119.800 0.013 0.000 2.373 278 Q HA 0.194 4.534 4.340 -0.000 0.000 0.255 278 Q C -0.774 175.190 176.000 -0.060 0.000 0.980 278 Q CA -0.140 55.660 55.803 -0.006 0.000 0.882 278 Q CB 0.864 29.618 28.738 0.027 0.000 1.249 278 Q HN 0.368 nan 8.270 nan 0.000 0.438 279 R N 2.239 122.704 120.500 -0.058 0.000 2.308 279 R HA 0.360 4.700 4.340 -0.000 0.000 0.305 279 R C -0.358 175.900 176.300 -0.070 0.000 1.053 279 R CA -0.305 55.743 56.100 -0.086 0.000 0.957 279 R CB 0.548 30.810 30.300 -0.063 0.000 1.022 279 R HN 0.437 nan 8.270 nan 0.000 0.461 280 L N 0.992 122.155 121.223 -0.100 0.000 2.375 280 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 280 L C 0.546 177.392 176.870 -0.040 0.000 1.058 280 L CA -0.507 54.303 54.840 -0.049 0.000 0.803 280 L CB 1.851 43.884 42.059 -0.044 0.000 1.212 280 L HN 0.533 nan 8.230 nan 0.000 0.451 281 T N 0.748 115.298 114.554 -0.006 0.000 2.912 281 T HA 0.542 4.892 4.350 -0.000 0.000 0.299 281 T C -1.238 173.471 174.700 0.016 0.000 1.052 281 T CA -0.475 61.606 62.100 -0.033 0.000 0.996 281 T CB 0.772 69.624 68.868 -0.027 0.000 1.070 281 T HN 0.838 nan 8.240 nan 0.000 0.465 282 H N 0.600 119.591 119.070 -0.132 0.000 2.990 282 H HA 0.593 5.149 4.556 -0.000 0.000 0.336 282 H C -1.533 173.741 175.328 -0.090 0.000 1.306 282 H CA -0.738 55.208 56.048 -0.171 0.000 1.118 282 H CB 1.251 30.710 29.762 -0.504 0.000 1.856 282 H HN 0.507 nan 8.280 nan 0.000 0.538 283 T N 1.944 116.544 114.554 0.076 0.000 2.925 283 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 283 T C -0.458 174.356 174.700 0.190 0.000 1.021 283 T CA -0.682 61.466 62.100 0.080 0.000 1.042 283 T CB 1.130 70.051 68.868 0.089 0.000 1.037 283 T HN 0.226 nan 8.240 nan 0.000 0.481 284 L N 3.082 124.414 121.223 0.182 0.000 2.365 284 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 284 L C -0.246 176.730 176.870 0.177 0.000 1.000 284 L CA -0.661 54.309 54.840 0.216 0.000 0.819 284 L CB 1.909 44.093 42.059 0.208 0.000 1.284 284 L HN 0.521 nan 8.230 nan 0.000 0.418 285 Q N 1.780 121.650 119.800 0.116 0.000 2.274 285 Q HA 0.763 5.103 4.340 -0.000 0.000 0.260 285 Q C -0.193 175.636 176.000 -0.284 0.000 0.974 285 Q CA -0.482 55.331 55.803 0.017 0.000 0.876 285 Q CB 2.312 31.125 28.738 0.124 0.000 1.297 285 Q HN 0.749 nan 8.270 nan 0.000 0.446 286 T N -2.000 112.357 114.554 -0.328 0.000 2.883 286 T HA 0.856 5.206 4.350 -0.000 0.000 0.296 286 T C -0.524 173.969 174.700 -0.346 0.000 1.117 286 T CA -0.724 61.111 62.100 -0.442 0.000 1.006 286 T CB 1.759 70.540 68.868 -0.147 0.000 1.191 286 T HN 0.599 nan 8.240 nan 0.000 0.508 287 S N 0.172 115.729 115.700 -0.238 0.000 2.570 287 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 287 S C -1.753 172.792 174.600 -0.092 0.000 1.149 287 S CA -1.071 57.121 58.200 -0.013 0.000 0.837 287 S CB 0.625 63.978 63.200 0.256 0.000 1.124 287 S HN 0.739 nan 8.310 nan 0.000 0.465 288 Y N 0.700 121.051 120.300 0.084 0.000 2.310 288 Y HA 0.674 5.224 4.550 -0.000 0.000 0.326 288 Y C 1.268 177.200 175.900 0.053 0.000 1.151 288 Y CA 0.477 58.615 58.100 0.064 0.000 1.195 288 Y CB 1.388 39.881 38.460 0.054 0.000 1.210 288 Y HN 1.091 nan 8.280 nan 0.000 0.483 289 G N 0.873 109.787 108.800 0.191 0.000 2.890 289 G HA2 0.288 4.248 3.960 -0.000 0.000 0.189 289 G HA3 0.288 4.248 3.960 -0.000 0.000 0.189 289 G C -0.776 174.162 174.900 0.064 0.000 1.342 289 G CA -0.806 44.355 45.100 0.101 0.000 1.026 289 G HN 0.551 nan 8.290 nan 0.000 0.579 290 E N 0.282 120.463 120.200 -0.032 0.000 2.398 290 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 290 E C -0.275 176.263 176.600 -0.103 0.000 1.046 290 E CA -0.139 56.145 56.400 -0.193 0.000 0.908 290 E CB 0.209 29.673 29.700 -0.394 0.000 0.963 290 E HN 0.487 nan 8.360 nan 0.000 0.431 291 H N 1.052 120.149 119.070 0.044 0.000 2.713 291 H HA -0.170 4.386 4.556 -0.000 0.000 0.311 291 H C 0.309 175.672 175.328 0.058 0.000 1.175 291 H CA 0.724 56.792 56.048 0.034 0.000 1.143 291 H CB -2.019 27.757 29.762 0.024 0.000 1.434 291 H HN 0.586 nan 8.280 nan 0.000 0.418 292 S N -2.936 112.865 115.700 0.170 0.000 3.380 292 S HA -0.187 4.283 4.470 -0.000 0.000 0.300 292 S C 0.794 175.593 174.600 0.331 0.000 1.255 292 S CA 0.726 59.069 58.200 0.239 0.000 0.963 292 S CB -1.130 62.149 63.200 0.131 0.000 1.106 292 S HN 0.401 nan 8.310 nan 0.000 0.629 293 V N 1.940 121.984 119.914 0.216 0.000 2.479 293 V HA 0.267 4.387 4.120 -0.000 0.000 0.281 293 V C 0.375 176.524 176.094 0.092 0.000 1.031 293 V CA -0.034 62.345 62.300 0.132 0.000 1.038 293 V CB 0.938 32.817 31.823 0.094 0.000 0.981 293 V HN 0.420 nan 8.190 nan 0.000 0.478 294 L N 5.766 126.976 121.223 -0.022 0.000 2.334 294 L HA 0.573 4.913 4.340 -0.000 0.000 0.277 294 L C 0.345 177.146 176.870 -0.116 0.000 1.075 294 L CA 0.748 55.461 54.840 -0.211 0.000 0.804 294 L CB 1.818 43.657 42.059 -0.367 0.000 1.174 294 L HN 0.690 nan 8.230 nan 0.000 0.438 295 T N 5.604 120.099 114.554 -0.098 0.000 2.807 295 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 295 T C -0.223 174.449 174.700 -0.047 0.000 0.993 295 T CA -0.217 61.880 62.100 -0.005 0.000 0.970 295 T CB 0.790 69.726 68.868 0.114 0.000 0.950 295 T HN 0.386 nan 8.240 nan 0.000 0.441 296 I N 3.618 124.197 120.570 0.015 0.000 2.342 296 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 296 I C 0.693 176.948 176.117 0.229 0.000 1.010 296 I CA -0.653 60.677 61.300 0.049 0.000 1.308 296 I CB 0.544 38.620 38.000 0.127 0.000 1.400 296 I HN 0.630 nan 8.210 nan 0.000 0.488 297 H N 4.112 123.265 119.070 0.138 0.000 2.615 297 H HA 0.214 4.770 4.556 -0.000 0.000 0.363 297 H C 0.313 175.680 175.328 0.065 0.000 1.148 297 H CA -0.527 55.577 56.048 0.093 0.000 1.401 297 H CB 1.395 31.200 29.762 0.072 0.000 1.461 297 H HN 0.594 nan 8.280 nan 0.000 0.588 298 T N 0.300 114.921 114.554 0.113 0.000 3.330 298 T HA -0.005 4.345 4.350 -0.000 0.000 0.240 298 T C 1.075 175.746 174.700 -0.049 0.000 0.988 298 T CA -0.080 61.982 62.100 -0.064 0.000 1.253 298 T CB 0.149 68.877 68.868 -0.232 0.000 1.163 298 T HN 0.491 nan 8.240 nan 0.000 0.382 314 T N 1.459 116.067 114.554 0.090 0.000 2.772 314 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 314 T C 0.311 175.037 174.700 0.043 0.000 0.994 314 T CA -0.594 61.544 62.100 0.063 0.000 0.951 314 T CB 0.919 69.824 68.868 0.061 0.000 0.933 314 T HN 0.429 nan 8.240 nan 0.000 0.447 315 V N 2.860 122.795 119.914 0.035 0.000 2.686 315 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 315 V C 0.108 176.208 176.094 0.009 0.000 1.055 315 V CA -0.660 61.652 62.300 0.019 0.000 1.050 315 V CB 0.677 32.513 31.823 0.022 0.000 0.984 315 V HN 0.890 nan 8.190 nan 0.000 0.482 316 I N 3.308 123.876 120.570 -0.003 0.000 2.509 316 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 316 I C 0.103 176.215 176.117 -0.007 0.000 1.020 316 I CA -0.800 60.497 61.300 -0.006 0.000 1.088 316 I CB 1.637 39.629 38.000 -0.013 0.000 1.267 316 I HN 0.735 nan 8.210 nan 0.000 0.430 317 K N 4.757 125.154 120.400 -0.004 0.000 2.090 317 K HA 0.337 4.657 4.320 -0.000 0.000 0.250 317 K C -0.390 176.207 176.600 -0.005 0.000 1.004 317 K CA -0.547 55.738 56.287 -0.003 0.000 0.919 317 K CB 0.647 33.147 32.500 -0.000 0.000 1.045 317 K HN 0.626 nan 8.250 nan 0.000 0.471 318 N N 0.807 119.505 118.700 -0.004 0.000 2.288 318 N HA -0.076 4.664 4.740 -0.000 0.000 0.237 318 N C -0.161 175.348 175.510 -0.002 0.000 1.311 318 N CA 0.021 53.069 53.050 -0.003 0.000 0.909 318 N CB 0.299 38.786 38.487 -0.001 0.000 1.167 318 N HN 0.485 nan 8.380 nan 0.000 0.476 319 D N -0.586 119.813 120.400 -0.001 0.000 3.587 319 D HA -0.263 4.377 4.640 -0.000 0.000 0.199 319 D C 0.900 177.199 176.300 -0.002 0.000 1.393 319 D CA 2.116 56.115 54.000 -0.001 0.000 2.278 319 D CB -0.852 39.948 40.800 -0.000 0.000 1.271 319 D HN 0.700 nan 8.370 nan 0.000 0.427 320 E N 0.267 120.466 120.200 -0.002 0.000 2.110 320 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 320 E C 2.387 178.984 176.600 -0.005 0.000 0.988 320 E CA 1.096 57.494 56.400 -0.004 0.000 0.804 320 E CB -0.042 29.656 29.700 -0.003 0.000 0.745 320 E HN 0.430 nan 8.360 nan 0.000 0.458 321 L N 1.062 122.281 121.223 -0.006 0.000 2.093 321 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 321 L C 2.118 178.986 176.870 -0.003 0.000 1.085 321 L CA 1.282 56.118 54.840 -0.006 0.000 0.755 321 L CB 0.106 42.160 42.059 -0.008 0.000 0.904 321 L HN -0.030 nan 8.230 nan 0.000 0.435 322 E N -0.649 119.550 120.200 -0.002 0.000 2.152 322 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 322 E C 2.287 178.886 176.600 -0.001 0.000 0.983 322 E CA 1.136 57.536 56.400 0.000 0.000 0.818 322 E CB -0.213 29.488 29.700 0.001 0.000 0.758 322 E HN 0.510 nan 8.360 nan 0.000 0.467 323 S N 0.494 116.193 115.700 -0.002 0.000 2.353 323 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 323 S C 2.198 176.794 174.600 -0.005 0.000 1.035 323 S CA 1.376 59.574 58.200 -0.004 0.000 1.025 323 S CB -0.247 62.951 63.200 -0.005 0.000 0.902 323 S HN 0.073 nan 8.310 nan 0.000 0.440 324 V N 1.516 121.427 119.914 -0.006 0.000 2.282 324 V HA -0.100 4.020 4.120 -0.000 0.000 0.249 324 V C 1.471 177.564 176.094 -0.002 0.000 1.057 324 V CA 1.550 63.846 62.300 -0.006 0.000 1.032 324 V CB -0.641 31.179 31.823 -0.005 0.000 0.645 324 V HN 0.475 nan 8.190 nan 0.000 0.447 325 L N 1.383 122.607 121.223 0.001 0.000 2.511 325 L HA 0.196 4.535 4.340 -0.000 0.000 0.239 325 L C 0.638 177.511 176.870 0.004 0.000 1.400 325 L CA 0.617 55.460 54.840 0.005 0.000 1.226 325 L CB -0.698 41.365 42.059 0.007 0.000 1.475 325 L HN 0.228 nan 8.230 nan 0.000 0.428 326 R N 0.000 120.500 120.500 0.001 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 326 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535