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 3kym_1_O DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPGT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ YDKWPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 2 I N 0.034 120.598 120.570 -0.009 0.000 4.906 2 I HA -0.333 3.837 4.170 -0.000 0.000 0.038 2 I C 0.539 176.657 176.117 0.002 0.000 0.635 2 I CA 1.750 63.048 61.300 -0.003 0.000 0.300 2 I CB -1.039 36.955 38.000 -0.010 0.000 0.369 2 I HN 0.581 nan 8.210 nan 0.000 0.171 3 Q N -1.738 118.063 119.800 0.001 0.000 2.963 3 Q HA 0.422 4.761 4.340 -0.000 0.000 0.249 3 Q C -1.915 174.097 176.000 0.019 0.000 0.946 3 Q CA -0.721 55.090 55.803 0.012 0.000 0.888 3 Q CB 0.246 28.996 28.738 0.021 0.000 2.018 3 Q HN 0.449 nan 8.270 nan 0.000 0.593 4 M N 1.549 121.168 119.600 0.032 0.000 2.371 4 M HA 0.485 4.965 4.480 -0.000 0.000 0.287 4 M C -1.086 175.251 176.300 0.062 0.000 1.149 4 M CA -0.405 54.917 55.300 0.037 0.000 0.929 4 M CB 1.919 34.532 32.600 0.021 0.000 1.683 4 M HN 0.739 nan 8.290 nan 0.000 0.470 5 T N 0.266 114.863 114.554 0.072 0.000 2.848 5 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 5 T C -0.531 174.236 174.700 0.111 0.000 0.995 5 T CA -0.845 61.307 62.100 0.087 0.000 0.970 5 T CB 2.285 71.200 68.868 0.078 0.000 0.976 5 T HN 0.587 nan 8.240 nan 0.000 0.441 6 Q N 1.138 121.013 119.800 0.125 0.000 2.309 6 Q HA 0.695 5.035 4.340 -0.000 0.000 0.264 6 Q C -0.912 175.170 176.000 0.136 0.000 1.008 6 Q CA -0.813 55.085 55.803 0.159 0.000 0.853 6 Q CB 2.189 31.038 28.738 0.185 0.000 1.314 6 Q HN 0.748 nan 8.270 nan 0.000 0.448 7 S N 2.249 118.034 115.700 0.141 0.000 2.571 7 S HA 0.710 5.180 4.470 -0.000 0.000 0.284 7 S C -2.686 171.978 174.600 0.106 0.000 1.128 7 S CA -1.283 56.983 58.200 0.109 0.000 0.970 7 S CB 1.191 64.447 63.200 0.093 0.000 1.039 7 S HN 0.360 nan 8.310 nan 0.000 0.485 8 P HA 0.461 nan 4.420 nan 0.000 0.288 8 P C 0.998 178.350 177.300 0.087 0.000 1.297 8 P CA -0.562 62.587 63.100 0.081 0.000 0.864 8 P CB 0.511 32.250 31.700 0.066 0.000 1.237 9 G N -0.231 108.615 108.800 0.076 0.000 2.459 9 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 9 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 9 G C 0.112 175.061 174.900 0.083 0.000 1.183 9 G CA 1.077 46.222 45.100 0.075 0.000 0.776 9 G HN 0.592 nan 8.290 nan 0.000 0.552 10 T N -0.726 113.876 114.554 0.080 0.000 2.949 10 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 10 T C -1.164 173.599 174.700 0.105 0.000 1.034 10 T CA -0.457 61.703 62.100 0.099 0.000 1.018 10 T CB 2.415 71.336 68.868 0.088 0.000 1.135 10 T HN 0.046 nan 8.240 nan 0.000 0.532 11 L N 2.077 123.379 121.223 0.131 0.000 2.440 11 L HA 0.333 4.672 4.340 -0.000 0.000 0.261 11 L C -0.429 176.538 176.870 0.162 0.000 1.382 11 L CA -0.205 54.710 54.840 0.125 0.000 0.871 11 L CB 0.607 42.730 42.059 0.107 0.000 1.052 11 L HN 0.692 nan 8.230 nan 0.000 0.509 12 S N 3.704 119.503 115.700 0.165 0.000 2.546 12 S HA 0.536 5.006 4.470 -0.000 0.000 0.290 12 S C -0.065 174.635 174.600 0.167 0.000 1.262 12 S CA 0.102 58.421 58.200 0.198 0.000 1.083 12 S CB 0.121 63.462 63.200 0.235 0.000 0.859 12 S HN 0.458 nan 8.310 nan 0.000 0.495 13 L N 1.582 122.923 121.223 0.196 0.000 2.479 13 L HA 0.464 4.804 4.340 -0.000 0.000 0.255 13 L C -0.141 176.844 176.870 0.191 0.000 1.026 13 L CA -0.852 54.089 54.840 0.168 0.000 0.842 13 L CB 2.199 44.347 42.059 0.147 0.000 1.444 13 L HN 0.453 nan 8.230 nan 0.000 0.409 14 S N 0.840 116.620 115.700 0.134 0.000 2.586 14 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 14 S C -2.503 172.213 174.600 0.193 0.000 1.281 14 S CA -1.038 57.230 58.200 0.115 0.000 1.035 14 S CB 1.026 64.258 63.200 0.053 0.000 0.962 14 S HN 0.287 nan 8.310 nan 0.000 0.512 15 P HA 0.257 nan 4.420 nan 0.000 0.267 15 P C 0.850 178.208 177.300 0.096 0.000 1.209 15 P CA 0.639 63.898 63.100 0.265 0.000 0.763 15 P CB 0.221 32.050 31.700 0.214 0.000 0.816 16 G N 1.658 110.475 108.800 0.028 0.000 2.195 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.224 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.224 16 G C 0.111 174.986 174.900 -0.041 0.000 0.990 16 G CA -0.336 44.752 45.100 -0.021 0.000 0.639 16 G HN 0.578 nan 8.290 nan 0.000 0.514 17 E N 0.363 120.546 120.200 -0.029 0.000 2.313 17 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 17 E C 0.684 177.236 176.600 -0.079 0.000 1.038 17 E CA -0.942 55.436 56.400 -0.037 0.000 0.863 17 E CB 0.611 30.310 29.700 -0.002 0.000 1.060 17 E HN 0.316 nan 8.360 nan 0.000 0.402 18 R N 1.541 121.994 120.500 -0.079 0.000 2.522 18 R HA 0.192 4.532 4.340 -0.000 0.000 0.284 18 R C -1.248 174.987 176.300 -0.109 0.000 1.032 18 R CA 0.182 56.217 56.100 -0.108 0.000 1.049 18 R CB 0.451 30.698 30.300 -0.089 0.000 0.956 18 R HN 0.404 nan 8.270 nan 0.000 0.422 19 A N 3.669 126.395 122.820 -0.157 0.000 2.304 19 A HA 0.395 4.715 4.320 -0.000 0.000 0.314 19 A C -0.897 176.582 177.584 -0.174 0.000 1.187 19 A CA -0.588 51.354 52.037 -0.159 0.000 0.810 19 A CB 1.681 20.554 19.000 -0.212 0.000 1.183 19 A HN 0.703 nan 8.150 nan 0.000 0.487 20 T N 3.671 118.150 114.554 -0.125 0.000 2.788 20 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 20 T C -0.538 174.105 174.700 -0.096 0.000 1.009 20 T CA -0.036 61.993 62.100 -0.117 0.000 0.949 20 T CB 0.148 68.973 68.868 -0.072 0.000 0.946 20 T HN 0.398 nan 8.240 nan 0.000 0.453 21 L N 3.027 124.162 121.223 -0.146 0.000 2.331 21 L HA 0.711 5.051 4.340 -0.000 0.000 0.275 21 L C 0.371 177.253 176.870 0.021 0.000 1.022 21 L CA -0.381 54.415 54.840 -0.073 0.000 0.812 21 L CB 1.958 43.929 42.059 -0.147 0.000 1.257 21 L HN 0.691 nan 8.230 nan 0.000 0.435 22 S N 0.657 116.471 115.700 0.190 0.000 2.605 22 S HA 0.457 4.927 4.470 -0.000 0.000 0.308 22 S C -0.806 174.055 174.600 0.436 0.000 1.113 22 S CA -0.764 57.611 58.200 0.292 0.000 1.049 22 S CB 1.214 64.520 63.200 0.176 0.000 1.001 22 S HN 0.676 nan 8.310 nan 0.000 0.480 23 c N 6.081 125.050 118.600 0.615 0.000 2.264 23 c HA 0.683 5.253 4.570 -0.000 0.000 0.324 23 c C 0.217 174.472 174.090 0.276 0.000 1.267 23 c CA -0.473 56.075 56.329 0.365 0.000 1.618 23 c CB -0.325 42.221 42.510 0.059 0.000 2.278 23 c HN 0.960 nan 8.230 nan 0.000 0.499 24 R N 3.534 124.142 120.500 0.180 0.000 2.607 24 R HA 0.833 5.172 4.340 -0.000 0.000 0.261 24 R C -0.386 175.976 176.300 0.102 0.000 1.051 24 R CA -0.317 55.870 56.100 0.144 0.000 1.110 24 R CB 1.517 31.887 30.300 0.116 0.000 1.158 24 R HN 0.839 nan 8.270 nan 0.000 0.543 25 A N -0.040 122.836 122.820 0.093 0.000 2.459 25 A HA 0.296 4.615 4.320 -0.000 0.000 0.296 25 A C 0.703 178.322 177.584 0.058 0.000 1.039 25 A CA -0.385 51.692 52.037 0.066 0.000 0.698 25 A CB 1.368 20.408 19.000 0.068 0.000 1.261 25 A HN 0.762 nan 8.150 nan 0.000 0.405 26 S N 1.490 117.217 115.700 0.045 0.000 2.399 26 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 26 S C 0.957 175.578 174.600 0.036 0.000 1.022 26 S CA 1.741 59.964 58.200 0.039 0.000 0.983 26 S CB -0.264 62.954 63.200 0.031 0.000 0.803 26 S HN 1.058 nan 8.310 nan 0.000 0.480 27 Q N 1.262 121.083 119.800 0.036 0.000 2.699 27 Q HA 0.653 4.993 4.340 -0.000 0.000 0.240 27 Q C -0.499 175.528 176.000 0.045 0.000 1.033 27 Q CA -0.739 55.085 55.803 0.034 0.000 0.938 27 Q CB 1.399 30.152 28.738 0.026 0.000 1.312 27 Q HN 0.177 nan 8.270 nan 0.000 0.507 28 S N 0.108 115.834 115.700 0.044 0.000 2.508 28 S HA 0.724 5.194 4.470 -0.000 0.000 0.284 28 S C -0.496 174.139 174.600 0.059 0.000 1.192 28 S CA -0.158 58.076 58.200 0.056 0.000 1.070 28 S CB 0.261 63.491 63.200 0.048 0.000 1.004 28 S HN 0.730 nan 8.310 nan 0.000 0.493 29 V N 2.124 122.086 119.914 0.080 0.000 3.181 29 V HA 0.721 4.840 4.120 -0.000 0.000 0.314 29 V C 1.036 177.191 176.094 0.103 0.000 1.173 29 V CA -0.679 61.670 62.300 0.083 0.000 1.052 29 V CB 0.805 32.671 31.823 0.072 0.000 1.123 29 V HN 0.776 nan 8.190 nan 0.000 0.454 30 S N 0.445 116.211 115.700 0.109 0.000 2.154 30 S HA 0.147 4.617 4.470 -0.000 0.000 0.154 30 S C 1.307 175.994 174.600 0.146 0.000 1.392 30 S CA 1.399 59.655 58.200 0.093 0.000 2.418 30 S CB -0.068 63.184 63.200 0.087 0.000 0.325 30 S HN 1.610 nan 8.310 nan 0.000 0.348 31 S N -2.326 113.481 115.700 0.178 0.000 2.227 31 S HA 0.180 4.650 4.470 -0.000 0.000 0.267 31 S C 0.679 175.482 174.600 0.339 0.000 0.987 31 S CA -0.405 57.977 58.200 0.305 0.000 1.448 31 S CB -0.561 62.792 63.200 0.256 0.000 1.118 31 S HN 0.540 nan 8.310 nan 0.000 0.555 32 Y N 3.337 123.594 120.300 -0.072 0.000 2.544 32 Y HA 0.305 4.854 4.550 -0.000 0.000 0.356 32 Y C 1.064 176.838 175.900 -0.210 0.000 1.173 32 Y CA -0.366 57.576 58.100 -0.264 0.000 1.318 32 Y CB 0.072 38.122 38.460 -0.683 0.000 1.207 32 Y HN 0.337 nan 8.280 nan 0.000 0.490 33 L N 0.508 121.750 121.223 0.032 0.000 2.439 33 L HA 0.779 5.119 4.340 -0.000 0.000 0.259 33 L C -0.223 176.557 176.870 -0.150 0.000 1.129 33 L CA -0.101 54.670 54.840 -0.115 0.000 0.803 33 L CB 1.271 43.119 42.059 -0.351 0.000 1.161 33 L HN 0.112 nan 8.230 nan 0.000 0.462 34 A N 2.060 124.736 122.820 -0.240 0.000 2.588 34 A HA 0.700 5.020 4.320 -0.000 0.000 0.290 34 A C -2.337 175.030 177.584 -0.362 0.000 1.136 34 A CA -0.573 51.361 52.037 -0.172 0.000 0.681 34 A CB 0.937 19.830 19.000 -0.178 0.000 1.282 34 A HN 0.742 nan 8.150 nan 0.000 0.421 35 W N -1.272 119.854 121.300 -0.290 0.000 2.864 35 W HA 0.731 5.391 4.660 -0.000 0.000 0.343 35 W C -1.444 174.882 176.519 -0.321 0.000 1.109 35 W CA -0.030 57.239 57.345 -0.127 0.000 1.192 35 W CB 1.532 31.013 29.460 0.034 0.000 1.426 35 W HN 0.571 nan 8.180 nan 0.000 0.529 36 Y N 0.981 121.529 120.300 0.413 0.000 2.386 36 Y HA 0.290 4.840 4.550 -0.000 0.000 0.334 36 Y C -0.098 175.933 175.900 0.219 0.000 1.002 36 Y CA -1.287 56.972 58.100 0.266 0.000 1.068 36 Y CB 2.081 40.693 38.460 0.254 0.000 1.203 36 Y HN 0.294 nan 8.280 nan 0.000 0.443 37 Q N 3.453 123.362 119.800 0.183 0.000 2.257 37 Q HA 0.319 4.659 4.340 -0.000 0.000 0.255 37 Q C -1.108 174.849 176.000 -0.072 0.000 0.920 37 Q CA -0.729 54.995 55.803 -0.133 0.000 0.927 37 Q CB 1.421 30.073 28.738 -0.142 0.000 1.229 37 Q HN 0.805 nan 8.270 nan 0.000 0.433 38 Q N 4.082 123.787 119.800 -0.158 0.000 2.523 38 Q HA 0.270 4.610 4.340 -0.000 0.000 0.251 38 Q C -1.310 174.641 176.000 -0.081 0.000 1.033 38 Q CA -0.466 55.311 55.803 -0.044 0.000 0.746 38 Q CB 0.892 29.683 28.738 0.088 0.000 1.189 38 Q HN 0.485 nan 8.270 nan 0.000 0.508 39 K N 4.169 124.534 120.400 -0.057 0.000 2.368 39 K HA 0.189 4.509 4.320 -0.000 0.000 0.282 39 K C -2.206 174.393 176.600 -0.002 0.000 1.035 39 K CA -1.526 54.745 56.287 -0.026 0.000 0.973 39 K CB 0.353 32.851 32.500 -0.004 0.000 0.957 39 K HN 0.447 nan 8.250 nan 0.000 0.474 40 P HA -0.168 nan 4.420 nan 0.000 0.253 40 P C 0.595 177.903 177.300 0.012 0.000 1.159 40 P CA 1.092 64.202 63.100 0.017 0.000 0.779 40 P CB 0.260 31.974 31.700 0.024 0.000 0.745 41 G N 2.724 111.530 108.800 0.009 0.000 2.307 41 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.210 41 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.210 41 G C 0.059 174.960 174.900 0.001 0.000 1.005 41 G CA -0.369 44.734 45.100 0.005 0.000 0.634 41 G HN 0.556 nan 8.290 nan 0.000 0.496 42 Q N 0.462 120.263 119.800 0.001 0.000 2.194 42 Q HA 0.770 5.109 4.340 -0.000 0.000 0.245 42 Q C 0.605 176.603 176.000 -0.004 0.000 0.993 42 Q CA -0.347 55.455 55.803 -0.001 0.000 0.930 42 Q CB 1.413 30.151 28.738 0.001 0.000 1.238 42 Q HN 0.719 nan 8.270 nan 0.000 0.486 43 A N 0.993 123.810 122.820 -0.005 0.000 2.327 43 A HA 0.411 4.731 4.320 -0.000 0.000 0.255 43 A C -2.179 175.408 177.584 0.005 0.000 1.099 43 A CA -0.905 51.126 52.037 -0.009 0.000 0.801 43 A CB -0.654 18.341 19.000 -0.008 0.000 1.062 43 A HN 0.410 nan 8.150 nan 0.000 0.496 44 P HA 0.405 nan 4.420 nan 0.000 0.276 44 P C -0.759 176.600 177.300 0.098 0.000 1.244 44 P CA -0.288 62.848 63.100 0.060 0.000 0.801 44 P CB 0.595 32.313 31.700 0.031 0.000 1.006 45 R N 1.382 121.963 120.500 0.134 0.000 2.803 45 R HA 0.711 5.051 4.340 -0.000 0.000 0.276 45 R C -0.982 175.435 176.300 0.194 0.000 0.978 45 R CA -1.185 54.985 56.100 0.116 0.000 0.939 45 R CB 0.777 31.088 30.300 0.019 0.000 1.179 45 R HN 0.345 nan 8.270 nan 0.000 0.472 46 L N 2.685 123.972 121.223 0.108 0.000 2.326 46 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 46 L C -0.132 176.644 176.870 -0.157 0.000 1.092 46 L CA -0.313 54.469 54.840 -0.097 0.000 0.810 46 L CB 0.911 42.910 42.059 -0.100 0.000 1.153 46 L HN 0.833 nan 8.230 nan 0.000 0.439 47 L N 4.260 125.367 121.223 -0.194 0.000 2.356 47 L HA 0.235 4.575 4.340 -0.000 0.000 0.193 47 L C 0.247 177.063 176.870 -0.089 0.000 1.087 47 L CA -0.187 54.549 54.840 -0.172 0.000 0.817 47 L CB -0.007 41.952 42.059 -0.166 0.000 1.035 47 L HN 0.487 nan 8.230 nan 0.000 0.482 48 I N 0.669 121.233 120.570 -0.010 0.000 2.379 48 I HA -0.077 4.093 4.170 -0.000 0.000 0.290 48 I C 0.229 176.387 176.117 0.068 0.000 1.063 48 I CA -0.053 61.295 61.300 0.079 0.000 1.351 48 I CB 0.339 38.468 38.000 0.215 0.000 1.410 48 I HN 0.168 nan 8.210 nan 0.000 0.505 49 Y N 5.355 125.628 120.300 -0.045 0.000 2.685 49 Y HA 0.105 4.655 4.550 -0.000 0.000 0.365 49 Y C 0.222 176.056 175.900 -0.110 0.000 1.113 49 Y CA -0.294 57.765 58.100 -0.069 0.000 1.470 49 Y CB -0.978 37.448 38.460 -0.057 0.000 1.361 49 Y HN 0.668 nan 8.280 nan 0.000 0.490 50 D N -1.852 118.580 120.400 0.055 0.000 10.673 50 D HA -0.023 4.617 4.640 -0.000 0.000 0.311 50 D C 0.684 176.947 176.300 -0.061 0.000 3.130 50 D CA 0.707 54.636 54.000 -0.119 0.000 2.816 50 D CB -0.573 40.011 40.800 -0.361 0.000 1.212 50 D HN 0.496 nan 8.370 nan 0.000 0.940 51 A N 2.155 124.969 122.820 -0.010 0.000 1.280 51 A HA -0.293 4.027 4.320 -0.000 0.000 0.322 51 A C 0.955 178.737 177.584 0.330 0.000 1.411 51 A CA 4.063 56.209 52.037 0.182 0.000 1.093 51 A CB -1.864 17.204 19.000 0.114 0.000 1.471 51 A HN 2.183 nan 8.150 nan 0.000 0.723 52 S N -1.595 114.229 115.700 0.205 0.000 2.552 52 S HA 0.483 4.953 4.470 -0.000 0.000 0.183 52 S C -0.661 174.009 174.600 0.117 0.000 0.841 52 S CA 0.033 58.363 58.200 0.216 0.000 1.048 52 S CB -0.541 62.764 63.200 0.176 0.000 1.714 52 S HN 0.837 nan 8.310 nan 0.000 0.488 53 N N 1.646 120.409 118.700 0.105 0.000 2.890 53 N HA 0.604 5.344 4.740 -0.000 0.000 0.317 53 N C -0.779 174.813 175.510 0.136 0.000 1.355 53 N CA -0.739 52.368 53.050 0.095 0.000 0.803 53 N CB 1.258 39.773 38.487 0.046 0.000 1.465 53 N HN 0.382 nan 8.380 nan 0.000 0.591 54 R N 0.276 120.875 120.500 0.165 0.000 2.476 54 R HA 0.625 4.965 4.340 -0.000 0.000 0.305 54 R C -0.541 175.842 176.300 0.139 0.000 0.965 54 R CA -0.742 55.428 56.100 0.117 0.000 0.867 54 R CB 1.712 32.061 30.300 0.081 0.000 1.176 54 R HN 0.571 nan 8.270 nan 0.000 0.447 55 A N 1.893 124.644 122.820 -0.115 0.000 2.406 55 A HA 0.174 4.494 4.320 -0.000 0.000 0.243 55 A C 0.133 177.536 177.584 -0.301 0.000 1.082 55 A CA -0.156 51.532 52.037 -0.582 0.000 0.786 55 A CB 0.194 18.837 19.000 -0.595 0.000 1.029 55 A HN 0.699 nan 8.150 nan 0.000 0.495 56 T N 1.435 115.786 114.554 -0.339 0.000 2.542 56 T HA 0.327 4.677 4.350 -0.000 0.000 0.246 56 T C 1.318 175.960 174.700 -0.097 0.000 1.052 56 T CA 1.944 63.970 62.100 -0.123 0.000 1.251 56 T CB -0.586 68.225 68.868 -0.094 0.000 1.031 56 T HN 2.087 nan 8.240 nan 0.000 0.498 57 G N 3.254 112.026 108.800 -0.046 0.000 2.148 57 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.203 57 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.203 57 G C -0.047 174.838 174.900 -0.026 0.000 0.993 57 G CA -0.792 44.290 45.100 -0.029 0.000 0.661 57 G HN 0.642 nan 8.290 nan 0.000 0.518 58 I N 2.936 123.489 120.570 -0.028 0.000 2.306 58 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 58 I C -1.185 174.971 176.117 0.065 0.000 1.036 58 I CA -3.099 58.187 61.300 -0.023 0.000 1.221 58 I CB 0.246 38.193 38.000 -0.088 0.000 1.385 58 I HN -0.006 nan 8.210 nan 0.000 0.472 59 P HA 0.035 nan 4.420 nan 0.000 0.271 59 P C 0.795 178.182 177.300 0.145 0.000 1.233 59 P CA -0.153 63.025 63.100 0.130 0.000 0.795 59 P CB 1.001 32.792 31.700 0.152 0.000 0.936 60 A N 2.242 125.109 122.820 0.078 0.000 1.917 60 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 60 A C 2.213 179.816 177.584 0.031 0.000 1.182 60 A CA 2.274 54.339 52.037 0.047 0.000 0.633 60 A CB -1.114 17.895 19.000 0.015 0.000 0.819 60 A HN 0.719 nan 8.150 nan 0.000 0.448 61 R N -1.597 118.895 120.500 -0.015 0.000 2.159 61 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 61 R C -0.290 175.866 176.300 -0.241 0.000 1.131 61 R CA 0.816 56.821 56.100 -0.159 0.000 0.982 61 R CB -0.663 29.476 30.300 -0.268 0.000 0.868 61 R HN 0.372 nan 8.270 nan 0.000 0.453 62 F N 1.998 121.910 119.950 -0.064 0.000 2.384 62 F HA 0.247 4.774 4.527 -0.000 0.000 0.338 62 F C 0.350 176.104 175.800 -0.077 0.000 1.103 62 F CA -0.007 57.942 58.000 -0.085 0.000 1.157 62 F CB 1.632 40.597 39.000 -0.058 0.000 1.167 62 F HN 0.100 nan 8.300 nan 0.000 0.529 63 S N 0.988 116.731 115.700 0.071 0.000 2.605 63 S HA 0.659 5.129 4.470 -0.000 0.000 0.279 63 S C -0.716 173.859 174.600 -0.042 0.000 1.166 63 S CA -0.967 57.243 58.200 0.017 0.000 0.975 63 S CB 0.794 63.986 63.200 -0.013 0.000 1.111 63 S HN 0.951 nan 8.310 nan 0.000 0.465 64 G N 0.968 109.771 108.800 0.005 0.000 2.488 64 G HA2 0.842 4.802 3.960 -0.000 0.000 0.318 64 G HA3 0.842 4.802 3.960 -0.000 0.000 0.318 64 G C -0.392 174.516 174.900 0.014 0.000 1.188 64 G CA -0.400 44.717 45.100 0.028 0.000 0.944 64 G HN 2.045 nan 8.290 nan 0.000 0.495 65 S N -1.404 114.239 115.700 -0.096 0.000 2.678 65 S HA 0.707 5.177 4.470 -0.000 0.000 0.290 65 S C 0.011 174.202 174.600 -0.682 0.000 1.047 65 S CA 0.404 58.424 58.200 -0.300 0.000 0.851 65 S CB 1.242 64.341 63.200 -0.169 0.000 1.058 65 S HN 2.310 nan 8.310 nan 0.000 0.451 66 G N 1.245 109.565 108.800 -0.801 0.000 3.118 66 G HA2 0.509 4.469 3.960 -0.000 0.000 0.105 66 G HA3 0.509 4.469 3.960 -0.000 0.000 0.105 66 G C 0.306 174.944 174.900 -0.437 0.000 1.918 66 G CA 1.074 45.729 45.100 -0.742 0.000 1.038 66 G HN 2.580 nan 8.290 nan 0.000 0.293 67 S N -1.089 114.353 115.700 -0.429 0.000 3.663 67 S HA 0.357 4.827 4.470 -0.000 0.000 0.779 67 S C 2.028 176.709 174.600 0.135 0.000 1.254 67 S CA 1.582 59.823 58.200 0.070 0.000 1.164 67 S CB -0.927 62.286 63.200 0.023 0.000 0.532 67 S HN 2.994 nan 8.310 nan 0.000 0.505 68 G N 2.302 111.196 108.800 0.156 0.000 3.729 68 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.327 68 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.327 68 G C 1.083 176.069 174.900 0.142 0.000 1.293 68 G CA 1.782 46.953 45.100 0.118 0.000 1.011 68 G HN 2.163 nan 8.290 nan 0.000 0.673 69 T N 1.092 115.725 114.554 0.133 0.000 3.019 69 T HA 0.354 4.704 4.350 -0.000 0.000 0.247 69 T C 0.631 175.440 174.700 0.181 0.000 0.992 69 T CA 1.110 63.290 62.100 0.134 0.000 1.036 69 T CB 0.404 69.327 68.868 0.092 0.000 1.063 69 T HN 0.970 nan 8.240 nan 0.000 0.476 70 E N 0.655 120.959 120.200 0.173 0.000 2.145 70 E HA 0.619 4.968 4.350 -0.000 0.000 0.270 70 E C -1.544 175.186 176.600 0.217 0.000 0.906 70 E CA -0.822 55.686 56.400 0.180 0.000 0.761 70 E CB 1.322 31.081 29.700 0.098 0.000 1.116 70 E HN 0.155 nan 8.360 nan 0.000 0.408 71 F N 1.366 121.436 119.950 0.199 0.000 2.594 71 F HA 0.569 5.096 4.527 -0.000 0.000 0.335 71 F C -0.365 175.616 175.800 0.301 0.000 1.058 71 F CA -0.377 57.802 58.000 0.298 0.000 0.981 71 F CB 2.763 42.026 39.000 0.439 0.000 1.289 71 F HN 0.392 nan 8.300 nan 0.000 0.490 72 T N 3.257 118.039 114.554 0.381 0.000 3.237 72 T HA 0.352 4.702 4.350 -0.000 0.000 0.319 72 T C -1.779 172.782 174.700 -0.231 0.000 1.037 72 T CA -0.419 61.705 62.100 0.039 0.000 1.048 72 T CB 1.345 70.176 68.868 -0.061 0.000 1.081 72 T HN 0.421 nan 8.240 nan 0.000 0.455 73 L N 3.609 124.461 121.223 -0.618 0.000 2.282 73 L HA 0.755 5.095 4.340 -0.000 0.000 0.288 73 L C -0.367 176.262 176.870 -0.401 0.000 1.033 73 L CA 0.307 54.713 54.840 -0.724 0.000 0.807 73 L CB 1.280 42.602 42.059 -1.228 0.000 1.209 73 L HN 0.671 nan 8.230 nan 0.000 0.423 74 T N 5.898 120.282 114.554 -0.284 0.000 2.824 74 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 74 T C -0.573 173.951 174.700 -0.294 0.000 0.993 74 T CA -0.200 61.753 62.100 -0.245 0.000 0.967 74 T CB 1.141 69.903 68.868 -0.177 0.000 0.960 74 T HN 0.308 nan 8.240 nan 0.000 0.441 75 I N 2.297 122.645 120.570 -0.369 0.000 2.404 75 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 75 I C 1.478 177.400 176.117 -0.326 0.000 0.992 75 I CA -0.414 60.582 61.300 -0.506 0.000 1.149 75 I CB 1.936 39.544 38.000 -0.653 0.000 1.315 75 I HN 0.769 nan 8.210 nan 0.000 0.446 76 S N 2.396 117.925 115.700 -0.285 0.000 2.348 76 S HA 0.031 4.501 4.470 -0.000 0.000 0.219 76 S C 0.936 175.434 174.600 -0.169 0.000 1.033 76 S CA 0.493 58.580 58.200 -0.187 0.000 0.974 76 S CB -0.041 63.073 63.200 -0.143 0.000 0.868 76 S HN 0.584 nan 8.310 nan 0.000 0.459 77 S N 1.435 117.021 115.700 -0.189 0.000 2.746 77 S HA 0.438 4.908 4.470 -0.000 0.000 0.273 77 S C -0.503 173.984 174.600 -0.188 0.000 1.172 77 S CA -0.835 57.273 58.200 -0.152 0.000 1.116 77 S CB 0.144 63.284 63.200 -0.101 0.000 1.057 77 S HN 0.412 nan 8.310 nan 0.000 0.483 78 L N 3.878 124.974 121.223 -0.212 0.000 2.640 78 L HA 0.040 4.379 4.340 -0.000 0.000 0.280 78 L C 0.578 177.321 176.870 -0.213 0.000 1.229 78 L CA 0.943 55.609 54.840 -0.291 0.000 0.919 78 L CB 0.055 41.918 42.059 -0.327 0.000 1.168 78 L HN 0.754 nan 8.230 nan 0.000 0.496 79 Q N 0.970 120.640 119.800 -0.218 0.000 2.215 79 Q HA 0.226 4.566 4.340 -0.000 0.000 0.256 79 Q C 1.169 177.132 176.000 -0.063 0.000 0.972 79 Q CA -0.164 55.585 55.803 -0.090 0.000 0.889 79 Q CB 1.839 30.550 28.738 -0.044 0.000 1.281 79 Q HN 0.657 nan 8.270 nan 0.000 0.456 80 S N 0.990 116.744 115.700 0.089 0.000 2.387 80 S HA -0.214 4.256 4.470 -0.000 0.000 0.230 80 S C 1.009 175.737 174.600 0.213 0.000 1.035 80 S CA 1.447 59.787 58.200 0.234 0.000 1.014 80 S CB -0.196 63.103 63.200 0.165 0.000 0.836 80 S HN 0.612 nan 8.310 nan 0.000 0.466 81 E N 1.583 121.846 120.200 0.104 0.000 2.274 81 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 81 E C 1.139 177.795 176.600 0.093 0.000 0.996 81 E CA 0.676 57.136 56.400 0.100 0.000 0.840 81 E CB -0.466 29.283 29.700 0.081 0.000 0.772 81 E HN 0.592 nan 8.360 nan 0.000 0.491 82 D N 0.137 120.539 120.400 0.004 0.000 2.350 82 D HA -0.090 4.549 4.640 -0.000 0.000 0.216 82 D C 0.054 176.341 176.300 -0.021 0.000 0.968 82 D CA 0.329 54.340 54.000 0.018 0.000 0.894 82 D CB -0.284 40.435 40.800 -0.136 0.000 0.909 82 D HN 0.177 nan 8.370 nan 0.000 0.520 83 F N 1.085 121.122 119.950 0.145 0.000 2.541 83 F HA 0.383 4.910 4.527 -0.000 0.000 0.347 83 F C 0.952 176.800 175.800 0.080 0.000 1.242 83 F CA -0.460 57.613 58.000 0.122 0.000 1.123 83 F CB 0.278 39.316 39.000 0.064 0.000 1.354 83 F HN -0.157 nan 8.300 nan 0.000 0.621 84 A N 1.550 124.493 122.820 0.205 0.000 2.791 84 A HA 0.868 5.188 4.320 -0.000 0.000 0.309 84 A C -1.366 176.166 177.584 -0.087 0.000 1.200 84 A CA -0.701 51.338 52.037 0.003 0.000 0.635 84 A CB 0.845 19.761 19.000 -0.140 0.000 1.393 84 A HN 0.104 nan 8.150 nan 0.000 0.557 85 V N -0.190 119.566 119.914 -0.262 0.000 2.667 85 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 85 V C -1.492 174.272 176.094 -0.550 0.000 1.048 85 V CA -0.371 61.767 62.300 -0.269 0.000 0.928 85 V CB 1.184 32.887 31.823 -0.200 0.000 1.004 85 V HN 0.665 nan 8.190 nan 0.000 0.444 86 Y N 2.555 122.726 120.300 -0.215 0.000 2.361 86 Y HA 0.697 5.247 4.550 -0.000 0.000 0.337 86 Y C -0.609 175.197 175.900 -0.156 0.000 0.965 86 Y CA -0.725 57.346 58.100 -0.048 0.000 1.091 86 Y CB 1.617 40.183 38.460 0.177 0.000 1.182 86 Y HN 0.541 nan 8.280 nan 0.000 0.450 87 Y N 1.365 121.912 120.300 0.412 0.000 2.549 87 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 87 Y C 0.169 176.192 175.900 0.205 0.000 1.053 87 Y CA -1.338 56.929 58.100 0.279 0.000 1.105 87 Y CB 1.486 40.044 38.460 0.164 0.000 1.258 87 Y HN 0.707 nan 8.280 nan 0.000 0.478 88 c N 0.107 118.748 118.600 0.068 0.000 2.493 88 c HA 0.506 5.076 4.570 -0.000 0.000 0.326 88 c C 0.604 174.676 174.090 -0.030 0.000 1.200 88 c CA -0.502 55.587 56.329 -0.401 0.000 1.739 88 c CB 1.657 43.503 42.510 -1.107 0.000 2.300 88 c HN 1.032 nan 8.230 nan 0.000 0.500 89 Q N 0.519 120.276 119.800 -0.070 0.000 2.388 89 Q HA 0.133 4.472 4.340 -0.000 0.000 0.204 89 Q C 0.117 176.005 176.000 -0.186 0.000 0.946 89 Q CA 0.665 56.427 55.803 -0.068 0.000 0.880 89 Q CB 0.248 29.028 28.738 0.070 0.000 0.997 89 Q HN 0.936 nan 8.270 nan 0.000 0.552 90 Q N -0.892 118.812 119.800 -0.160 0.000 3.236 90 Q HA -0.211 4.128 4.340 -0.000 0.000 0.027 90 Q C -2.006 173.998 176.000 0.007 0.000 1.711 90 Q CA 0.326 56.074 55.803 -0.091 0.000 0.239 90 Q CB -0.918 27.765 28.738 -0.092 0.000 0.616 90 Q HN 0.444 nan 8.270 nan 0.000 0.322 91 Y N 2.956 123.218 120.300 -0.063 0.000 2.499 91 Y HA 0.686 5.236 4.550 -0.000 0.000 0.347 91 Y C -0.421 175.477 175.900 -0.004 0.000 0.987 91 Y CA 0.091 58.182 58.100 -0.015 0.000 1.044 91 Y CB 1.918 40.403 38.460 0.042 0.000 1.245 91 Y HN 0.850 nan 8.280 nan 0.000 0.461 92 D N 0.732 120.710 120.400 -0.705 0.000 4.734 92 D HA 0.207 4.847 4.640 -0.000 0.000 0.349 92 D C -0.162 175.767 176.300 -0.619 0.000 1.733 92 D CA -0.254 53.452 54.000 -0.490 0.000 0.993 92 D CB 0.547 41.249 40.800 -0.163 0.000 1.508 92 D HN 0.398 nan 8.370 nan 0.000 0.671 93 K N -1.004 119.219 120.400 -0.295 0.000 2.353 93 K HA 0.258 4.578 4.320 -0.000 0.000 0.206 93 K C -0.004 176.525 176.600 -0.118 0.000 1.191 93 K CA 0.582 56.697 56.287 -0.286 0.000 0.897 93 K CB 1.207 33.533 32.500 -0.290 0.000 1.283 93 K HN 0.303 nan 8.250 nan 0.000 0.477 94 W N 1.635 122.847 121.300 -0.147 0.000 3.083 94 W HA 0.370 5.030 4.660 -0.000 0.000 0.333 94 W C -2.416 174.039 176.519 -0.106 0.000 1.217 94 W CA -1.940 55.334 57.345 -0.118 0.000 1.170 94 W CB 0.683 30.093 29.460 -0.084 0.000 1.437 94 W HN -0.130 nan 8.180 nan 0.000 0.557 95 P HA 0.324 nan 4.420 nan 0.000 0.201 95 P C -0.390 176.867 177.300 -0.071 0.000 1.874 95 P CA -0.336 62.750 63.100 -0.022 0.000 1.041 95 P CB -0.070 31.565 31.700 -0.108 0.000 1.827 96 L N 0.249 121.438 121.223 -0.058 0.000 4.355 96 L HA -0.163 4.177 4.340 -0.000 0.000 0.532 96 L C -0.083 176.657 176.870 -0.217 0.000 0.971 96 L CA 1.166 55.914 54.840 -0.153 0.000 0.563 96 L CB -1.086 40.870 42.059 -0.171 0.000 0.785 96 L HN 0.289 nan 8.230 nan 0.000 1.040 97 T N 3.625 118.050 114.554 -0.215 0.000 2.921 97 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 97 T C -0.117 174.481 174.700 -0.170 0.000 1.013 97 T CA -0.637 61.357 62.100 -0.177 0.000 0.990 97 T CB 1.103 69.931 68.868 -0.066 0.000 1.023 97 T HN 0.118 nan 8.240 nan 0.000 0.447 98 F N 1.044 120.953 119.950 -0.068 0.000 2.408 98 F HA 0.546 5.073 4.527 -0.000 0.000 0.303 98 F C 1.480 177.262 175.800 -0.030 0.000 1.268 98 F CA -0.032 57.926 58.000 -0.069 0.000 1.218 98 F CB 0.624 39.546 39.000 -0.129 0.000 1.283 98 F HN 0.652 nan 8.300 nan 0.000 0.545 99 G N -0.274 108.694 108.800 0.280 0.000 2.626 99 G HA2 0.433 4.393 3.960 -0.000 0.000 0.304 99 G HA3 0.433 4.393 3.960 -0.000 0.000 0.304 99 G C 0.640 175.699 174.900 0.264 0.000 1.385 99 G CA -0.201 45.013 45.100 0.191 0.000 0.957 99 G HN 0.964 nan 8.290 nan 0.000 0.504 100 G N 1.529 110.449 108.800 0.201 0.000 3.120 100 G HA2 0.143 4.103 3.960 -0.000 0.000 0.323 100 G HA3 0.143 4.103 3.960 -0.000 0.000 0.323 100 G C 1.252 176.328 174.900 0.293 0.000 1.462 100 G CA 1.788 47.011 45.100 0.205 0.000 1.466 100 G HN 2.516 nan 8.290 nan 0.000 0.811 101 G N -4.061 104.877 108.800 0.230 0.000 2.539 101 G HA2 0.451 4.411 3.960 -0.000 0.000 0.686 101 G HA3 0.451 4.411 3.960 -0.000 0.000 0.686 101 G C -0.657 174.240 174.900 -0.004 0.000 1.258 101 G CA 0.094 45.164 45.100 -0.050 0.000 0.846 101 G HN 1.251 nan 8.290 nan 0.000 0.647 102 T N 1.212 115.746 114.554 -0.033 0.000 2.949 102 T HA 0.484 4.834 4.350 -0.000 0.000 0.300 102 T C -0.106 174.670 174.700 0.127 0.000 0.988 102 T CA -0.675 61.484 62.100 0.099 0.000 0.993 102 T CB 1.648 70.626 68.868 0.183 0.000 0.984 102 T HN 0.694 nan 8.240 nan 0.000 0.442 103 K N 3.887 124.356 120.400 0.115 0.000 2.263 103 K HA 0.420 4.740 4.320 -0.000 0.000 0.282 103 K C -0.518 176.207 176.600 0.209 0.000 1.089 103 K CA -0.428 55.944 56.287 0.141 0.000 0.907 103 K CB 0.464 33.031 32.500 0.111 0.000 1.148 103 K HN 0.358 nan 8.250 nan 0.000 0.470 104 V N 5.073 125.163 119.914 0.293 0.000 2.427 104 V HA 0.131 4.251 4.120 -0.000 0.000 0.268 104 V C 0.245 176.600 176.094 0.435 0.000 1.046 104 V CA -0.062 62.438 62.300 0.334 0.000 0.970 104 V CB 0.880 32.909 31.823 0.342 0.000 1.001 104 V HN 0.759 nan 8.190 nan 0.000 0.476 105 E N 5.273 125.697 120.200 0.373 0.000 2.293 105 E HA 0.422 4.772 4.350 -0.000 0.000 0.270 105 E C -1.003 175.651 176.600 0.090 0.000 0.879 105 E CA -0.884 55.658 56.400 0.237 0.000 0.756 105 E CB 2.134 31.969 29.700 0.225 0.000 1.208 105 E HN 0.565 nan 8.360 nan 0.000 0.428 106 I N 3.409 123.767 120.570 -0.353 0.000 2.517 106 I HA 0.107 4.276 4.170 -0.000 0.000 0.285 106 I C 1.009 176.973 176.117 -0.254 0.000 1.106 106 I CA 0.140 61.089 61.300 -0.585 0.000 1.402 106 I CB 0.337 37.770 38.000 -0.946 0.000 1.399 106 I HN 0.208 nan 8.210 nan 0.000 0.535 107 K N 7.151 127.482 120.400 -0.114 0.000 2.185 107 K HA 0.471 4.791 4.320 -0.000 0.000 0.271 107 K C -0.297 176.133 176.600 -0.282 0.000 1.013 107 K CA -0.462 55.783 56.287 -0.069 0.000 0.943 107 K CB 0.980 33.520 32.500 0.068 0.000 0.998 107 K HN 0.617 nan 8.250 nan 0.000 0.468 108 R N 1.074 121.334 120.500 -0.400 0.000 2.712 108 R HA 0.120 4.459 4.340 -0.000 0.000 0.272 108 R C -1.185 175.039 176.300 -0.127 0.000 1.032 108 R CA -0.506 55.352 56.100 -0.403 0.000 0.874 108 R CB 1.273 31.136 30.300 -0.728 0.000 1.256 108 R HN 0.872 nan 8.270 nan 0.000 0.468 109 T N -0.250 114.281 114.554 -0.039 0.000 2.932 109 T HA 0.186 4.536 4.350 -0.000 0.000 0.312 109 T C 0.630 175.441 174.700 0.185 0.000 1.071 109 T CA -0.607 61.537 62.100 0.073 0.000 1.128 109 T CB 0.821 69.715 68.868 0.043 0.000 0.984 109 T HN 0.246 nan 8.240 nan 0.000 0.549 110 V N 2.150 122.199 119.914 0.225 0.000 2.673 110 V HA 0.451 4.570 4.120 -0.000 0.000 0.303 110 V C 0.747 176.995 176.094 0.256 0.000 1.046 110 V CA 0.131 62.607 62.300 0.293 0.000 1.126 110 V CB 0.184 32.123 31.823 0.194 0.000 0.934 110 V HN 1.249 nan 8.190 nan 0.000 0.487 111 A N 4.749 127.769 122.820 0.334 0.000 2.343 111 A HA 0.819 5.139 4.320 -0.000 0.000 0.308 111 A C 0.039 177.757 177.584 0.224 0.000 1.092 111 A CA -0.290 51.888 52.037 0.235 0.000 0.751 111 A CB 1.249 20.365 19.000 0.193 0.000 1.203 111 A HN 1.312 nan 8.150 nan 0.000 0.452 112 A N 4.444 127.348 122.820 0.140 0.000 2.488 112 A HA 0.588 4.908 4.320 -0.000 0.000 0.249 112 A C -2.169 175.378 177.584 -0.062 0.000 1.083 112 A CA -0.964 51.098 52.037 0.042 0.000 0.768 112 A CB -0.576 18.444 19.000 0.034 0.000 1.017 112 A HN 0.589 nan 8.150 nan 0.000 0.496 113 P HA 0.129 nan 4.420 nan 0.000 0.269 113 P C -0.180 177.004 177.300 -0.193 0.000 1.209 113 P CA 0.019 62.973 63.100 -0.243 0.000 0.776 113 P CB 0.797 32.098 31.700 -0.665 0.000 0.876 114 S N 1.743 117.352 115.700 -0.152 0.000 2.438 114 S HA 0.416 4.885 4.470 -0.000 0.000 0.316 114 S C -0.212 174.021 174.600 -0.610 0.000 1.084 114 S CA -0.687 57.332 58.200 -0.303 0.000 1.107 114 S CB 0.074 63.160 63.200 -0.191 0.000 0.981 114 S HN 0.161 nan 8.310 nan 0.000 0.466 115 V N 4.457 123.972 119.914 -0.665 0.000 2.785 115 V HA 0.621 4.741 4.120 -0.000 0.000 0.300 115 V C -0.532 174.951 176.094 -1.018 0.000 1.062 115 V CA -0.468 61.450 62.300 -0.638 0.000 1.029 115 V CB 0.250 31.846 31.823 -0.378 0.000 1.024 115 V HN 0.888 nan 8.190 nan 0.000 0.477 116 F N 2.748 122.618 119.950 -0.132 0.000 2.619 116 F HA 0.646 5.173 4.527 -0.000 0.000 0.308 116 F C -0.426 175.172 175.800 -0.337 0.000 1.097 116 F CA -0.533 57.307 58.000 -0.266 0.000 0.953 116 F CB 1.894 40.692 39.000 -0.337 0.000 1.287 116 F HN 0.316 nan 8.300 nan 0.000 0.446 117 I N 2.437 122.866 120.570 -0.234 0.000 2.545 117 I HA 0.595 4.764 4.170 -0.000 0.000 0.292 117 I C -1.799 174.102 176.117 -0.360 0.000 1.040 117 I CA -0.757 60.472 61.300 -0.118 0.000 1.068 117 I CB 1.546 39.636 38.000 0.151 0.000 1.251 117 I HN 0.493 nan 8.210 nan 0.000 0.424 118 F N 7.894 127.929 119.950 0.142 0.000 2.477 118 F HA 0.528 5.055 4.527 -0.000 0.000 0.335 118 F C -2.141 173.572 175.800 -0.145 0.000 1.130 118 F CA -2.363 55.617 58.000 -0.033 0.000 0.948 118 F CB 1.216 40.208 39.000 -0.013 0.000 1.154 118 F HN 0.244 nan 8.300 nan 0.000 0.439 119 P HA 0.108 nan 4.420 nan 0.000 0.271 119 P C -2.552 174.627 177.300 -0.201 0.000 1.218 119 P CA -1.225 61.548 63.100 -0.544 0.000 0.780 119 P CB 0.092 31.277 31.700 -0.859 0.000 0.901 120 P HA -0.023 nan 4.420 nan 0.000 0.266 120 P C 0.057 177.250 177.300 -0.178 0.000 1.195 120 P CA 0.323 63.278 63.100 -0.241 0.000 0.768 120 P CB 0.209 31.626 31.700 -0.471 0.000 0.838 121 S N 1.004 116.625 115.700 -0.132 0.000 2.586 121 S HA 0.147 4.617 4.470 -0.000 0.000 0.274 121 S C 0.811 175.366 174.600 -0.075 0.000 1.281 121 S CA -0.528 57.619 58.200 -0.089 0.000 1.035 121 S CB 0.672 63.827 63.200 -0.075 0.000 0.962 121 S HN 0.294 nan 8.310 nan 0.000 0.512 122 D N 1.537 121.912 120.400 -0.042 0.000 2.116 122 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 122 D C 1.687 177.970 176.300 -0.029 0.000 0.998 122 D CA 1.857 55.845 54.000 -0.021 0.000 0.836 122 D CB -0.408 40.390 40.800 -0.004 0.000 0.951 122 D HN 0.893 nan 8.370 nan 0.000 0.449 123 E N 0.146 120.327 120.200 -0.033 0.000 2.136 123 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 123 E C 2.034 178.610 176.600 -0.040 0.000 1.019 123 E CA 1.437 57.817 56.400 -0.033 0.000 0.819 123 E CB 0.008 29.686 29.700 -0.037 0.000 0.739 123 E HN 0.304 nan 8.360 nan 0.000 0.458 124 Q N 0.045 119.810 119.800 -0.058 0.000 2.083 124 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 124 Q C 2.415 178.376 176.000 -0.065 0.000 0.969 124 Q CA 0.817 56.579 55.803 -0.068 0.000 0.838 124 Q CB -0.031 28.650 28.738 -0.095 0.000 0.900 124 Q HN 0.379 nan 8.270 nan 0.000 0.436 125 L N 0.744 121.926 121.223 -0.067 0.000 2.043 125 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 125 L C 2.402 179.263 176.870 -0.015 0.000 1.075 125 L CA 1.590 56.402 54.840 -0.047 0.000 0.752 125 L CB -0.350 41.698 42.059 -0.018 0.000 0.891 125 L HN 0.259 nan 8.230 nan 0.000 0.432 126 K N -0.008 120.386 120.400 -0.011 0.000 2.015 126 K HA -0.231 4.089 4.320 -0.000 0.000 0.216 126 K C 1.845 178.443 176.600 -0.004 0.000 1.052 126 K CA 2.002 58.287 56.287 -0.002 0.000 0.937 126 K CB -0.548 31.948 32.500 -0.006 0.000 0.719 126 K HN 0.366 nan 8.250 nan 0.000 0.446 127 S N 0.225 115.917 115.700 -0.013 0.000 2.711 127 S HA -0.002 4.468 4.470 -0.000 0.000 0.237 127 S C 1.210 175.804 174.600 -0.011 0.000 0.971 127 S CA 0.613 58.805 58.200 -0.013 0.000 0.964 127 S CB -0.690 62.498 63.200 -0.020 0.000 0.775 127 S HN 0.549 nan 8.310 nan 0.000 0.540 128 G N -0.299 108.498 108.800 -0.005 0.000 2.160 128 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.251 128 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.251 128 G C 0.055 174.951 174.900 -0.005 0.000 1.008 128 G CA 0.301 45.403 45.100 0.004 0.000 0.724 128 G HN 0.792 nan 8.290 nan 0.000 0.514 129 T N -0.451 114.086 114.554 -0.029 0.000 2.916 129 T HA 0.783 5.133 4.350 -0.000 0.000 0.298 129 T C -0.262 174.379 174.700 -0.099 0.000 1.031 129 T CA 0.282 62.352 62.100 -0.050 0.000 0.993 129 T CB 2.124 70.963 68.868 -0.047 0.000 1.045 129 T HN 1.565 nan 8.240 nan 0.000 0.454 130 A N 1.871 124.606 122.820 -0.141 0.000 2.359 130 A HA 0.820 5.139 4.320 -0.000 0.000 0.303 130 A C -0.413 177.018 177.584 -0.254 0.000 1.066 130 A CA -0.670 51.203 52.037 -0.274 0.000 0.730 130 A CB 1.509 20.216 19.000 -0.488 0.000 1.211 130 A HN 0.631 nan 8.150 nan 0.000 0.439 131 S N 0.426 115.980 115.700 -0.243 0.000 2.503 131 S HA 0.720 5.190 4.470 -0.000 0.000 0.301 131 S C -0.606 173.892 174.600 -0.169 0.000 1.087 131 S CA -0.424 57.664 58.200 -0.186 0.000 1.042 131 S CB 1.536 64.665 63.200 -0.119 0.000 1.043 131 S HN 0.833 nan 8.310 nan 0.000 0.489 132 V N 2.865 122.688 119.914 -0.153 0.000 2.588 132 V HA 0.679 4.798 4.120 -0.000 0.000 0.304 132 V C -0.739 175.425 176.094 0.116 0.000 1.042 132 V CA -0.743 61.545 62.300 -0.020 0.000 0.877 132 V CB 1.700 33.472 31.823 -0.085 0.000 0.996 132 V HN 0.595 nan 8.190 nan 0.000 0.425 133 V N 3.065 123.206 119.914 0.379 0.000 2.531 133 V HA 0.405 4.525 4.120 -0.000 0.000 0.301 133 V C -0.497 175.979 176.094 0.636 0.000 1.034 133 V CA -0.416 62.160 62.300 0.460 0.000 0.865 133 V CB 1.929 33.944 31.823 0.318 0.000 0.995 133 V HN 1.063 nan 8.190 nan 0.000 0.424 134 c N 6.549 125.503 118.600 0.589 0.000 2.303 134 c HA 0.728 5.298 4.570 -0.000 0.000 0.326 134 c C -0.275 173.993 174.090 0.297 0.000 1.285 134 c CA -0.567 55.962 56.329 0.332 0.000 1.675 134 c CB 0.368 42.913 42.510 0.058 0.000 2.289 134 c HN 0.811 nan 8.230 nan 0.000 0.512 135 L N 7.956 129.371 121.223 0.320 0.000 2.283 135 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 135 L C -0.442 176.561 176.870 0.223 0.000 1.033 135 L CA 0.003 55.060 54.840 0.363 0.000 0.848 135 L CB 0.699 43.119 42.059 0.602 0.000 1.226 135 L HN 0.660 nan 8.230 nan 0.000 0.429 136 L N 2.876 124.165 121.223 0.110 0.000 2.264 136 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 136 L C -0.165 176.815 176.870 0.183 0.000 1.044 136 L CA -0.426 54.400 54.840 -0.023 0.000 0.807 136 L CB 0.901 42.779 42.059 -0.302 0.000 1.192 136 L HN 0.551 nan 8.230 nan 0.000 0.425 137 N N 3.308 122.127 118.700 0.197 0.000 2.314 137 N HA 0.226 4.966 4.740 -0.000 0.000 0.294 137 N C -0.770 174.931 175.510 0.319 0.000 1.029 137 N CA -0.437 52.807 53.050 0.323 0.000 0.845 137 N CB 1.368 40.092 38.487 0.396 0.000 1.321 137 N HN 0.722 nan 8.380 nan 0.000 0.481 138 N N 1.671 120.550 118.700 0.298 0.000 2.699 138 N HA -0.201 4.538 4.740 -0.000 0.000 0.257 138 N C -1.507 174.140 175.510 0.228 0.000 1.077 138 N CA 0.954 54.115 53.050 0.185 0.000 0.702 138 N CB -1.648 36.923 38.487 0.139 0.000 0.886 138 N HN 0.543 nan 8.380 nan 0.000 0.549 139 F N -1.690 118.305 119.950 0.074 0.000 2.599 139 F HA 0.800 5.327 4.527 -0.000 0.000 0.311 139 F C -0.866 175.089 175.800 0.259 0.000 1.076 139 F CA -1.298 56.727 58.000 0.041 0.000 0.937 139 F CB 1.563 40.416 39.000 -0.246 0.000 1.282 139 F HN 0.002 nan 8.300 nan 0.000 0.460 140 Y N 3.192 123.643 120.300 0.252 0.000 2.513 140 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 140 Y C -2.841 173.355 175.900 0.493 0.000 1.055 140 Y CA -2.256 56.030 58.100 0.311 0.000 1.020 140 Y CB 2.718 41.282 38.460 0.175 0.000 1.301 140 Y HN 0.499 nan 8.280 nan 0.000 0.453 141 P HA 0.188 nan 4.420 nan 0.000 0.318 141 P C 0.186 177.343 177.300 -0.239 0.000 1.309 141 P CA 0.048 62.615 63.100 -0.888 0.000 0.736 141 P CB 1.144 32.410 31.700 -0.723 0.000 1.440 142 R N -0.328 119.891 120.500 -0.468 0.000 2.080 142 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 142 R C 0.902 177.168 176.300 -0.056 0.000 1.107 142 R CA 0.529 56.313 56.100 -0.527 0.000 0.980 142 R CB -0.390 29.492 30.300 -0.697 0.000 0.879 142 R HN 0.516 nan 8.270 nan 0.000 0.439 143 E N 1.004 121.164 120.200 -0.067 0.000 2.614 143 E HA 0.014 4.364 4.350 -0.000 0.000 0.245 143 E C -1.611 175.038 176.600 0.081 0.000 1.039 143 E CA 0.018 56.407 56.400 -0.018 0.000 0.948 143 E CB 0.343 30.001 29.700 -0.069 0.000 0.937 143 E HN 0.323 nan 8.360 nan 0.000 0.498 144 A N 5.712 128.579 122.820 0.077 0.000 2.408 144 A HA 0.293 4.613 4.320 -0.000 0.000 0.295 144 A C -0.867 176.705 177.584 -0.020 0.000 1.040 144 A CA -0.822 51.237 52.037 0.037 0.000 0.707 144 A CB 1.445 20.407 19.000 -0.063 0.000 1.235 144 A HN 0.529 nan 8.150 nan 0.000 0.418 145 K N 2.409 122.782 120.400 -0.044 0.000 2.248 145 K HA 0.515 4.835 4.320 -0.000 0.000 0.281 145 K C -1.496 175.054 176.600 -0.083 0.000 1.054 145 K CA -0.192 56.066 56.287 -0.048 0.000 0.903 145 K CB 1.349 33.823 32.500 -0.044 0.000 1.077 145 K HN 0.531 nan 8.250 nan 0.000 0.474 146 V N 5.784 125.656 119.914 -0.070 0.000 2.378 146 V HA 0.284 4.404 4.120 -0.000 0.000 0.288 146 V C -1.148 174.887 176.094 -0.098 0.000 1.016 146 V CA -0.496 61.730 62.300 -0.123 0.000 0.840 146 V CB 1.631 33.381 31.823 -0.122 0.000 0.994 146 V HN 0.825 nan 8.190 nan 0.000 0.431 147 Q N 5.116 124.820 119.800 -0.160 0.000 2.333 147 Q HA 0.443 4.783 4.340 -0.000 0.000 0.267 147 Q C -1.618 174.293 176.000 -0.148 0.000 1.012 147 Q CA -0.403 55.354 55.803 -0.077 0.000 0.824 147 Q CB 2.684 31.393 28.738 -0.047 0.000 1.290 147 Q HN 0.762 nan 8.270 nan 0.000 0.449 148 W N 1.870 123.171 121.300 0.002 0.000 2.496 148 W HA 0.416 5.076 4.660 -0.000 0.000 0.327 148 W C -0.084 176.424 176.519 -0.019 0.000 1.086 148 W CA -0.460 56.891 57.345 0.009 0.000 1.222 148 W CB 1.318 30.799 29.460 0.034 0.000 1.304 148 W HN 0.246 nan 8.180 nan 0.000 0.547 149 K N 2.877 123.428 120.400 0.250 0.000 2.626 149 K HA 0.318 4.638 4.320 -0.000 0.000 0.223 149 K C -1.215 175.378 176.600 -0.011 0.000 0.992 149 K CA -0.598 55.734 56.287 0.075 0.000 1.024 149 K CB 1.389 33.893 32.500 0.005 0.000 1.225 149 K HN 0.159 nan 8.250 nan 0.000 0.498 150 V N 3.751 123.609 119.914 -0.093 0.000 2.356 150 V HA 0.019 4.139 4.120 -0.000 0.000 0.258 150 V C 0.051 175.943 176.094 -0.336 0.000 1.065 150 V CA -0.257 61.826 62.300 -0.361 0.000 0.935 150 V CB 0.248 31.801 31.823 -0.450 0.000 1.061 150 V HN 0.816 nan 8.190 nan 0.000 0.484 151 D N 4.769 124.978 120.400 -0.318 0.000 2.737 151 D HA -0.213 4.427 4.640 -0.000 0.000 0.238 151 D C 0.977 177.221 176.300 -0.093 0.000 1.157 151 D CA 1.096 55.003 54.000 -0.155 0.000 0.694 151 D CB -0.902 39.887 40.800 -0.018 0.000 1.021 151 D HN 0.936 nan 8.370 nan 0.000 0.420 152 N N -2.215 116.431 118.700 -0.089 0.000 2.922 152 N HA -0.288 4.452 4.740 -0.000 0.000 0.224 152 N C 0.321 175.806 175.510 -0.041 0.000 0.833 152 N CA 1.800 54.817 53.050 -0.055 0.000 1.103 152 N CB -1.000 37.462 38.487 -0.042 0.000 1.000 152 N HN 0.635 nan 8.380 nan 0.000 0.621 153 A N 0.439 123.231 122.820 -0.048 0.000 2.444 153 A HA 0.422 4.742 4.320 -0.000 0.000 0.273 153 A C 0.460 178.030 177.584 -0.024 0.000 1.136 153 A CA -0.226 51.791 52.037 -0.033 0.000 0.799 153 A CB 0.016 18.994 19.000 -0.036 0.000 1.081 153 A HN 0.387 nan 8.150 nan 0.000 0.509 154 L N 2.746 123.968 121.223 -0.002 0.000 2.506 154 L HA 0.151 4.491 4.340 -0.000 0.000 0.281 154 L C 0.168 177.057 176.870 0.032 0.000 1.228 154 L CA 0.825 55.681 54.840 0.025 0.000 0.850 154 L CB 0.399 42.471 42.059 0.022 0.000 1.110 154 L HN 0.712 nan 8.230 nan 0.000 0.496 155 Q N 3.091 122.933 119.800 0.070 0.000 2.248 155 Q HA 0.565 4.905 4.340 -0.000 0.000 0.263 155 Q C -0.807 175.231 176.000 0.063 0.000 1.007 155 Q CA -0.460 55.377 55.803 0.057 0.000 0.877 155 Q CB 1.739 30.514 28.738 0.062 0.000 1.315 155 Q HN 0.768 nan 8.270 nan 0.000 0.454 156 S N -1.336 114.388 115.700 0.039 0.000 2.546 156 S HA 0.594 5.063 4.470 -0.000 0.000 0.274 156 S C 0.425 175.040 174.600 0.025 0.000 1.121 156 S CA 0.356 58.579 58.200 0.038 0.000 0.887 156 S CB 1.358 64.575 63.200 0.029 0.000 1.094 156 S HN 0.959 nan 8.310 nan 0.000 0.474 157 G N 3.542 112.359 108.800 0.027 0.000 2.175 157 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 157 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 157 G C 0.260 175.162 174.900 0.004 0.000 0.979 157 G CA 0.973 46.083 45.100 0.017 0.000 0.663 157 G HN 1.362 nan 8.290 nan 0.000 0.533 158 N N -1.074 117.622 118.700 -0.007 0.000 2.159 158 N HA 0.345 5.085 4.740 -0.000 0.000 0.217 158 N C 0.679 176.144 175.510 -0.075 0.000 1.223 158 N CA 0.382 53.408 53.050 -0.040 0.000 0.896 158 N CB 0.636 39.093 38.487 -0.051 0.000 1.064 158 N HN 0.508 nan 8.380 nan 0.000 0.518 159 S N -0.237 115.440 115.700 -0.039 0.000 2.681 159 S HA 0.480 4.950 4.470 -0.000 0.000 0.299 159 S C -0.776 173.847 174.600 0.039 0.000 1.113 159 S CA -0.741 57.447 58.200 -0.020 0.000 1.013 159 S CB 1.847 65.081 63.200 0.056 0.000 1.076 159 S HN 0.171 nan 8.310 nan 0.000 0.534 160 Q N 0.392 120.228 119.800 0.061 0.000 2.345 160 Q HA 0.425 4.765 4.340 -0.000 0.000 0.275 160 Q C -1.323 174.740 176.000 0.105 0.000 1.063 160 Q CA -0.684 55.161 55.803 0.070 0.000 0.819 160 Q CB 2.607 31.371 28.738 0.043 0.000 1.356 160 Q HN 0.913 nan 8.270 nan 0.000 0.418 161 E N 0.114 120.376 120.200 0.104 0.000 2.299 161 E HA 0.749 5.099 4.350 -0.000 0.000 0.265 161 E C -1.127 175.532 176.600 0.099 0.000 0.911 161 E CA -0.863 55.609 56.400 0.120 0.000 0.789 161 E CB 2.337 32.113 29.700 0.127 0.000 1.246 161 E HN 0.320 nan 8.360 nan 0.000 0.427 162 S N 0.811 116.577 115.700 0.110 0.000 2.540 162 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 162 S C -1.435 173.235 174.600 0.117 0.000 1.123 162 S CA -0.625 57.633 58.200 0.097 0.000 0.907 162 S CB 1.522 64.770 63.200 0.080 0.000 1.081 162 S HN 0.436 nan 8.310 nan 0.000 0.476 163 V N 3.388 123.367 119.914 0.109 0.000 2.656 163 V HA 0.604 4.724 4.120 -0.000 0.000 0.307 163 V C 0.648 176.813 176.094 0.118 0.000 1.051 163 V CA -0.852 61.526 62.300 0.130 0.000 0.893 163 V CB 1.548 33.444 31.823 0.121 0.000 0.999 163 V HN 1.011 nan 8.190 nan 0.000 0.426 164 T N 0.463 115.091 114.554 0.124 0.000 2.788 164 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 164 T C 0.079 174.841 174.700 0.104 0.000 1.007 164 T CA -0.565 61.587 62.100 0.087 0.000 1.005 164 T CB 0.948 69.849 68.868 0.054 0.000 1.012 164 T HN 0.597 nan 8.240 nan 0.000 0.530 165 E N 0.420 120.648 120.200 0.047 0.000 2.391 165 E HA 0.098 4.447 4.350 -0.000 0.000 0.255 165 E C 0.131 176.663 176.600 -0.112 0.000 1.187 165 E CA -0.322 56.089 56.400 0.018 0.000 0.941 165 E CB 0.368 30.069 29.700 0.002 0.000 1.010 165 E HN 0.738 nan 8.360 nan 0.000 0.458 166 Q N 1.423 121.077 119.800 -0.243 0.000 2.244 166 Q HA -0.072 4.267 4.340 -0.000 0.000 0.278 166 Q C -0.733 175.087 176.000 -0.300 0.000 1.093 166 Q CA 0.120 55.618 55.803 -0.509 0.000 0.916 166 Q CB 0.214 28.653 28.738 -0.498 0.000 1.159 166 Q HN 0.263 nan 8.270 nan 0.000 0.384 167 D N 1.874 122.107 120.400 -0.279 0.000 2.581 167 D HA -0.116 4.523 4.640 -0.000 0.000 0.238 167 D C 0.956 177.162 176.300 -0.157 0.000 1.145 167 D CA 0.874 54.773 54.000 -0.169 0.000 0.866 167 D CB 0.757 41.474 40.800 -0.138 0.000 1.151 167 D HN 0.612 nan 8.370 nan 0.000 0.500 168 S N 3.540 119.175 115.700 -0.108 0.000 2.440 168 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 168 S C 1.567 176.119 174.600 -0.080 0.000 1.010 168 S CA 0.902 59.050 58.200 -0.087 0.000 0.972 168 S CB -0.040 63.129 63.200 -0.052 0.000 0.774 168 S HN 0.554 nan 8.310 nan 0.000 0.501 169 K N 0.475 120.830 120.400 -0.075 0.000 2.352 169 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 169 K C 0.513 177.069 176.600 -0.074 0.000 1.038 169 K CA 1.040 57.291 56.287 -0.061 0.000 1.023 169 K CB 0.303 32.778 32.500 -0.042 0.000 0.840 169 K HN 0.663 nan 8.250 nan 0.000 0.519 170 D N -2.906 117.434 120.400 -0.101 0.000 2.475 170 D HA 0.037 4.676 4.640 -0.000 0.000 0.306 170 D C -0.064 176.134 176.300 -0.171 0.000 1.304 170 D CA -0.033 53.900 54.000 -0.111 0.000 0.862 170 D CB 0.267 41.023 40.800 -0.073 0.000 1.306 170 D HN -0.148 nan 8.370 nan 0.000 0.494 171 S N -0.686 114.881 115.700 -0.222 0.000 3.361 171 S HA -0.156 4.314 4.470 -0.000 0.000 0.288 171 S C 0.489 174.861 174.600 -0.380 0.000 1.269 171 S CA 1.120 59.121 58.200 -0.331 0.000 0.976 171 S CB -2.230 60.743 63.200 -0.379 0.000 1.162 171 S HN 0.925 nan 8.310 nan 0.000 0.643 172 T N -0.792 113.593 114.554 -0.281 0.000 2.912 172 T HA 0.748 5.098 4.350 -0.000 0.000 0.280 172 T C -0.113 174.346 174.700 -0.403 0.000 0.989 172 T CA -0.580 61.395 62.100 -0.208 0.000 0.995 172 T CB 0.930 69.760 68.868 -0.063 0.000 1.077 172 T HN 0.171 nan 8.240 nan 0.000 0.531 173 Y N -0.585 119.501 120.300 -0.357 0.000 2.568 173 Y HA 0.683 5.233 4.550 -0.000 0.000 0.327 173 Y C 0.640 176.293 175.900 -0.412 0.000 1.163 173 Y CA -1.114 56.719 58.100 -0.445 0.000 1.219 173 Y CB 1.889 39.969 38.460 -0.634 0.000 1.308 173 Y HN 0.718 nan 8.280 nan 0.000 0.503 174 S N 1.291 117.018 115.700 0.045 0.000 2.540 174 S HA 0.648 5.117 4.470 -0.000 0.000 0.275 174 S C -1.702 173.086 174.600 0.313 0.000 1.123 174 S CA -0.729 57.623 58.200 0.252 0.000 0.907 174 S CB 1.541 64.855 63.200 0.190 0.000 1.081 174 S HN 0.568 nan 8.310 nan 0.000 0.476 175 L N 2.797 124.268 121.223 0.414 0.000 2.408 175 L HA 0.785 5.125 4.340 -0.000 0.000 0.268 175 L C -0.673 176.331 176.870 0.223 0.000 0.986 175 L CA -0.291 54.731 54.840 0.303 0.000 0.820 175 L CB 1.950 44.218 42.059 0.348 0.000 1.303 175 L HN 0.754 nan 8.230 nan 0.000 0.411 176 S N 2.420 118.234 115.700 0.190 0.000 2.473 176 S HA 0.616 5.085 4.470 -0.000 0.000 0.307 176 S C -0.774 173.946 174.600 0.201 0.000 1.094 176 S CA -0.519 57.798 58.200 0.195 0.000 1.070 176 S CB 1.843 65.142 63.200 0.165 0.000 1.019 176 S HN 0.595 nan 8.310 nan 0.000 0.480 177 S N 2.245 118.103 115.700 0.263 0.000 2.454 177 S HA 0.708 5.178 4.470 -0.000 0.000 0.306 177 S C -0.838 174.008 174.600 0.410 0.000 1.100 177 S CA -0.401 58.010 58.200 0.351 0.000 1.087 177 S CB 1.027 64.494 63.200 0.444 0.000 1.019 177 S HN 0.836 nan 8.310 nan 0.000 0.480 178 T N 4.962 119.666 114.554 0.250 0.000 2.847 178 T HA 0.406 4.756 4.350 -0.000 0.000 0.291 178 T C -0.862 173.781 174.700 -0.095 0.000 0.998 178 T CA -0.387 61.773 62.100 0.099 0.000 0.967 178 T CB 0.997 69.898 68.868 0.056 0.000 0.954 178 T HN 0.520 nan 8.240 nan 0.000 0.441 179 L N 3.963 124.966 121.223 -0.367 0.000 2.292 179 L HA 0.573 4.912 4.340 -0.000 0.000 0.284 179 L C -0.133 176.557 176.870 -0.299 0.000 1.065 179 L CA 0.256 54.769 54.840 -0.545 0.000 0.806 179 L CB 1.076 42.465 42.059 -1.116 0.000 1.175 179 L HN 0.597 nan 8.230 nan 0.000 0.431 180 T N 6.447 120.878 114.554 -0.205 0.000 2.842 180 T HA 0.553 4.903 4.350 -0.000 0.000 0.308 180 T C -0.302 174.342 174.700 -0.093 0.000 1.041 180 T CA -0.314 61.709 62.100 -0.129 0.000 0.964 180 T CB 0.323 69.140 68.868 -0.084 0.000 0.972 180 T HN 0.381 nan 8.240 nan 0.000 0.460 181 L N 2.243 123.416 121.223 -0.083 0.000 2.323 181 L HA 0.648 4.988 4.340 -0.000 0.000 0.265 181 L C 0.767 177.633 176.870 -0.007 0.000 1.012 181 L CA -1.088 53.743 54.840 -0.016 0.000 0.820 181 L CB 2.152 44.242 42.059 0.051 0.000 1.334 181 L HN 0.659 nan 8.230 nan 0.000 0.427 182 S N 0.248 115.969 115.700 0.035 0.000 2.603 182 S HA 0.196 4.665 4.470 -0.000 0.000 0.268 182 S C 0.757 175.412 174.600 0.091 0.000 1.317 182 S CA -0.524 57.700 58.200 0.042 0.000 1.012 182 S CB 1.634 64.861 63.200 0.044 0.000 0.926 182 S HN 0.741 nan 8.310 nan 0.000 0.539 183 K N 1.250 121.695 120.400 0.075 0.000 1.972 183 K HA -0.233 4.086 4.320 -0.000 0.000 0.227 183 K C 2.251 178.958 176.600 0.178 0.000 1.046 183 K CA 1.789 58.149 56.287 0.122 0.000 1.013 183 K CB -1.160 31.385 32.500 0.074 0.000 0.741 183 K HN 0.812 nan 8.250 nan 0.000 0.446 184 A N 1.411 124.301 122.820 0.117 0.000 1.940 184 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 184 A C 2.036 179.691 177.584 0.118 0.000 1.176 184 A CA 2.087 54.184 52.037 0.100 0.000 0.631 184 A CB -0.904 18.133 19.000 0.061 0.000 0.814 184 A HN 0.721 nan 8.150 nan 0.000 0.446 185 D N -1.408 119.072 120.400 0.133 0.000 2.133 185 D HA -0.245 4.394 4.640 -0.000 0.000 0.192 185 D C 1.709 178.171 176.300 0.271 0.000 1.001 185 D CA 2.004 56.106 54.000 0.171 0.000 0.844 185 D CB -0.229 40.656 40.800 0.141 0.000 0.944 185 D HN 0.584 nan 8.370 nan 0.000 0.447 186 Y N 1.416 121.805 120.300 0.148 0.000 2.242 186 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 186 Y C 1.952 177.998 175.900 0.244 0.000 1.137 186 Y CA 1.625 59.843 58.100 0.196 0.000 1.181 186 Y CB -0.222 38.274 38.460 0.059 0.000 0.989 186 Y HN -0.050 nan 8.280 nan 0.000 0.527 187 E N -0.015 120.213 120.200 0.048 0.000 2.511 187 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 187 E C 1.800 178.376 176.600 -0.040 0.000 1.066 187 E CA 0.120 56.484 56.400 -0.061 0.000 0.871 187 E CB 0.032 29.753 29.700 0.034 0.000 0.863 187 E HN 0.433 nan 8.360 nan 0.000 0.520 188 K N -0.003 120.402 120.400 0.008 0.000 2.211 188 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 188 K C 0.653 177.057 176.600 -0.327 0.000 1.050 188 K CA 0.858 57.067 56.287 -0.131 0.000 0.945 188 K CB 0.145 32.584 32.500 -0.101 0.000 0.732 188 K HN 0.262 nan 8.250 nan 0.000 0.451 189 H N -1.396 117.628 119.070 -0.077 0.000 2.824 189 H HA 0.274 4.830 4.556 -0.000 0.000 0.345 189 H C 0.591 175.850 175.328 -0.115 0.000 1.252 189 H CA -0.620 55.345 56.048 -0.138 0.000 1.246 189 H CB 2.082 31.682 29.762 -0.270 0.000 1.908 189 H HN -0.204 nan 8.280 nan 0.000 0.601 190 K N 0.013 120.392 120.400 -0.035 0.000 2.410 190 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 190 K C 0.001 176.576 176.600 -0.042 0.000 1.268 190 K CA 0.175 56.457 56.287 -0.009 0.000 0.896 190 K CB 0.917 33.404 32.500 -0.021 0.000 1.401 190 K HN 0.084 nan 8.250 nan 0.000 0.479 191 V N 2.223 122.012 119.914 -0.208 0.000 2.407 191 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 191 V C -1.580 174.226 176.094 -0.481 0.000 1.037 191 V CA -0.377 61.784 62.300 -0.231 0.000 0.900 191 V CB 0.534 32.275 31.823 -0.137 0.000 0.983 191 V HN 0.124 nan 8.190 nan 0.000 0.459 192 Y N 4.173 124.239 120.300 -0.390 0.000 2.373 192 Y HA 0.762 5.312 4.550 -0.000 0.000 0.336 192 Y C 0.165 175.932 175.900 -0.222 0.000 0.979 192 Y CA -0.428 57.450 58.100 -0.370 0.000 1.080 192 Y CB 2.240 40.246 38.460 -0.756 0.000 1.190 192 Y HN 0.738 nan 8.280 nan 0.000 0.446 193 A N 1.900 124.804 122.820 0.141 0.000 2.486 193 A HA 0.680 5.000 4.320 -0.000 0.000 0.300 193 A C -1.655 175.887 177.584 -0.069 0.000 1.048 193 A CA -0.664 51.399 52.037 0.044 0.000 0.696 193 A CB 1.142 20.126 19.000 -0.027 0.000 1.278 193 A HN 0.807 nan 8.150 nan 0.000 0.405 194 c N 1.515 119.946 118.600 -0.282 0.000 2.322 194 c HA 0.742 5.312 4.570 -0.000 0.000 0.324 194 c C -0.270 173.589 174.090 -0.384 0.000 1.284 194 c CA -0.187 55.759 56.329 -0.638 0.000 1.606 194 c CB 0.181 42.258 42.510 -0.723 0.000 2.251 194 c HN 0.851 nan 8.230 nan 0.000 0.502 195 E N 3.974 123.952 120.200 -0.370 0.000 2.218 195 E HA 0.600 4.950 4.350 -0.000 0.000 0.263 195 E C -1.576 174.894 176.600 -0.216 0.000 0.879 195 E CA -0.267 55.994 56.400 -0.232 0.000 0.762 195 E CB 1.918 31.525 29.700 -0.156 0.000 1.166 195 E HN 0.558 nan 8.360 nan 0.000 0.415 196 V N 3.072 122.872 119.914 -0.190 0.000 2.540 196 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 196 V C -0.228 175.788 176.094 -0.130 0.000 1.035 196 V CA -0.637 61.553 62.300 -0.184 0.000 0.873 196 V CB 1.976 33.659 31.823 -0.233 0.000 0.992 196 V HN 0.808 nan 8.190 nan 0.000 0.428 197 T N 1.002 115.495 114.554 -0.101 0.000 2.841 197 T HA 0.748 5.098 4.350 -0.000 0.000 0.285 197 T C -0.989 173.698 174.700 -0.021 0.000 0.991 197 T CA -0.678 61.385 62.100 -0.061 0.000 0.966 197 T CB 1.384 70.218 68.868 -0.058 0.000 0.962 197 T HN 0.858 nan 8.240 nan 0.000 0.438 198 H N 1.015 120.013 119.070 -0.120 0.000 2.974 198 H HA 0.383 4.939 4.556 -0.000 0.000 0.366 198 H C 1.016 176.308 175.328 -0.060 0.000 1.155 198 H CA -0.539 55.445 56.048 -0.107 0.000 1.186 198 H CB 2.296 31.959 29.762 -0.166 0.000 1.799 198 H HN 0.662 nan 8.280 nan 0.000 0.541 199 Q N 2.623 122.063 119.800 -0.601 0.000 2.182 199 Q HA -0.187 4.153 4.340 -0.000 0.000 0.213 199 Q C 1.846 177.761 176.000 -0.142 0.000 1.000 199 Q CA 2.370 57.963 55.803 -0.350 0.000 0.889 199 Q CB -0.373 28.123 28.738 -0.402 0.000 0.932 199 Q HN 0.952 nan 8.270 nan 0.000 0.415 200 G N -0.410 108.394 108.800 0.008 0.000 2.498 200 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.219 200 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.219 200 G C 0.290 175.266 174.900 0.126 0.000 1.119 200 G CA 0.189 45.421 45.100 0.221 0.000 0.766 200 G HN 0.176 nan 8.290 nan 0.000 0.552 201 L N 1.198 122.475 121.223 0.089 0.000 2.295 201 L HA 0.220 4.560 4.340 -0.000 0.000 0.285 201 L C 1.763 178.632 176.870 -0.002 0.000 1.035 201 L CA -0.480 54.375 54.840 0.026 0.000 0.806 201 L CB 1.992 44.053 42.059 0.003 0.000 1.214 201 L HN 0.181 nan 8.230 nan 0.000 0.426 202 S N 0.482 116.178 115.700 -0.007 0.000 2.383 202 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 202 S C 0.678 175.265 174.600 -0.022 0.000 1.026 202 S CA 0.508 58.700 58.200 -0.014 0.000 0.981 202 S CB -0.160 63.034 63.200 -0.011 0.000 0.818 202 S HN 0.679 nan 8.310 nan 0.000 0.472 203 S N 0.814 116.498 115.700 -0.027 0.000 2.588 203 S HA 0.680 5.150 4.470 -0.000 0.000 0.275 203 S C -3.459 171.115 174.600 -0.044 0.000 1.130 203 S CA -1.818 56.362 58.200 -0.034 0.000 0.855 203 S CB 1.062 64.243 63.200 -0.032 0.000 1.116 203 S HN 0.017 nan 8.310 nan 0.000 0.472 204 P HA 0.211 nan 4.420 nan 0.000 0.263 204 P C -0.849 176.403 177.300 -0.079 0.000 1.195 204 P CA -0.276 62.783 63.100 -0.068 0.000 0.762 204 P CB 0.290 31.949 31.700 -0.068 0.000 0.799 205 V N 4.907 124.761 119.914 -0.101 0.000 2.455 205 V HA 0.137 4.257 4.120 -0.000 0.000 0.273 205 V C 0.435 176.450 176.094 -0.131 0.000 1.045 205 V CA 0.360 62.591 62.300 -0.115 0.000 0.976 205 V CB 0.666 32.405 31.823 -0.141 0.000 0.993 205 V HN 0.566 nan 8.190 nan 0.000 0.475 206 T N 6.329 120.816 114.554 -0.111 0.000 2.794 206 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 206 T C -0.360 174.277 174.700 -0.105 0.000 0.987 206 T CA -0.864 61.168 62.100 -0.113 0.000 0.993 206 T CB 1.143 69.960 68.868 -0.086 0.000 0.939 206 T HN 0.409 nan 8.240 nan 0.000 0.449 207 K N 2.548 122.877 120.400 -0.118 0.000 2.345 207 K HA 0.716 5.036 4.320 -0.000 0.000 0.255 207 K C -0.631 175.958 176.600 -0.019 0.000 0.934 207 K CA -0.675 55.565 56.287 -0.078 0.000 0.801 207 K CB 2.224 34.652 32.500 -0.120 0.000 1.137 207 K HN 0.861 nan 8.250 nan 0.000 0.424 208 S N 1.148 116.879 115.700 0.053 0.000 2.596 208 S HA 0.762 5.232 4.470 -0.000 0.000 0.270 208 S C -0.869 173.871 174.600 0.232 0.000 1.155 208 S CA -1.066 57.199 58.200 0.108 0.000 0.827 208 S CB 1.077 64.287 63.200 0.017 0.000 1.130 208 S HN 0.481 nan 8.310 nan 0.000 0.467 209 F N -0.566 119.467 119.950 0.138 0.000 2.576 209 F HA 0.750 5.277 4.527 -0.000 0.000 0.313 209 F C -0.629 175.270 175.800 0.166 0.000 1.078 209 F CA -1.112 56.969 58.000 0.135 0.000 0.921 209 F CB 0.831 39.912 39.000 0.134 0.000 1.232 209 F HN 0.426 nan 8.300 nan 0.000 0.459 210 N N 1.578 120.444 118.700 0.277 0.000 2.508 210 N HA 0.164 4.904 4.740 -0.000 0.000 0.264 210 N C 0.363 176.073 175.510 0.334 0.000 1.216 210 N CA -0.238 52.932 53.050 0.200 0.000 0.943 210 N CB 1.119 39.697 38.487 0.152 0.000 1.113 210 N HN 0.726 nan 8.380 nan 0.000 0.447 211 R N 1.358 121.999 120.500 0.236 0.000 2.363 211 R HA 0.039 4.378 4.340 -0.000 0.000 0.236 211 R C 1.235 177.636 176.300 0.167 0.000 0.966 211 R CA 0.335 56.590 56.100 0.258 0.000 1.100 211 R CB -0.645 29.750 30.300 0.158 0.000 1.125 211 R HN 0.871 nan 8.270 nan 0.000 0.514 212 G N 1.018 109.905 108.800 0.145 0.000 3.947 212 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.365 212 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.365 212 G C 0.259 175.199 174.900 0.068 0.000 1.532 212 G CA 1.307 46.466 45.100 0.099 0.000 1.426 212 G HN 0.475 nan 8.290 nan 0.000 0.794 213 E N 0.000 120.240 120.200 0.066 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.428 56.400 0.046 0.000 0.976 213 E CB 0.000 29.721 29.700 0.034 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440