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 1klg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQXXX HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 D N 0.211 120.607 120.400 -0.006 0.000 2.460 2 D HA 0.497 5.137 4.640 -0.000 0.000 0.232 2 D C 1.166 177.457 176.300 -0.015 0.000 1.079 2 D CA 0.141 54.136 54.000 -0.008 0.000 0.864 2 D CB 1.118 41.913 40.800 -0.009 0.000 1.048 2 D HN 0.501 nan 8.370 nan 0.000 0.523 3 T N 0.264 114.810 114.554 -0.013 0.000 3.085 3 T HA 0.275 4.625 4.350 -0.000 0.000 0.264 3 T C 0.827 175.510 174.700 -0.027 0.000 1.019 3 T CA -0.480 61.608 62.100 -0.020 0.000 0.910 3 T CB 0.063 68.924 68.868 -0.012 0.000 1.059 3 T HN 0.124 nan 8.240 nan 0.000 0.542 4 R N 3.228 123.714 120.500 -0.023 0.000 2.697 4 R HA 0.283 4.623 4.340 -0.000 0.000 0.265 4 R C -2.174 174.075 176.300 -0.086 0.000 1.009 4 R CA -0.938 55.147 56.100 -0.025 0.000 1.099 4 R CB -0.196 30.102 30.300 -0.004 0.000 0.965 4 R HN 0.333 nan 8.270 nan 0.000 0.428 5 P HA 0.132 nan 4.420 nan 0.000 0.274 5 P C -0.885 176.063 177.300 -0.588 0.000 1.231 5 P CA -0.189 62.722 63.100 -0.316 0.000 0.790 5 P CB 0.931 32.475 31.700 -0.259 0.000 0.951 6 R N 1.531 121.620 120.500 -0.684 0.000 2.668 6 R HA 0.620 4.960 4.340 -0.000 0.000 0.279 6 R C -0.627 175.094 176.300 -0.966 0.000 0.976 6 R CA -0.608 55.118 56.100 -0.623 0.000 0.978 6 R CB 0.627 30.758 30.300 -0.281 0.000 1.133 6 R HN 0.447 nan 8.270 nan 0.000 0.484 7 F N 1.487 121.428 119.950 -0.014 0.000 2.612 7 F HA 0.328 4.855 4.527 -0.000 0.000 0.332 7 F C -0.259 175.527 175.800 -0.023 0.000 1.167 7 F CA -0.874 57.099 58.000 -0.045 0.000 0.970 7 F CB 1.232 40.281 39.000 0.081 0.000 1.234 7 F HN 0.164 nan 8.300 nan 0.000 0.453 8 L N 4.162 125.391 121.223 0.009 0.000 2.344 8 L HA 0.627 4.966 4.340 -0.000 0.000 0.272 8 L C -1.410 175.587 176.870 0.212 0.000 1.035 8 L CA -0.699 54.185 54.840 0.073 0.000 0.807 8 L CB 1.839 43.886 42.059 -0.019 0.000 1.237 8 L HN 0.737 nan 8.230 nan 0.000 0.442 9 W N 5.833 127.170 121.300 0.062 0.000 3.042 9 W HA 0.450 5.110 4.660 -0.000 0.000 0.337 9 W C -1.852 174.718 176.519 0.084 0.000 1.086 9 W CA -0.534 56.883 57.345 0.120 0.000 1.236 9 W CB 1.824 31.387 29.460 0.171 0.000 1.381 9 W HN 0.571 nan 8.180 nan 0.000 0.472 10 Q N 4.327 123.801 119.800 -0.544 0.000 2.365 10 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 10 Q C -1.452 174.160 176.000 -0.648 0.000 1.061 10 Q CA -1.128 54.421 55.803 -0.425 0.000 0.816 10 Q CB 3.474 32.068 28.738 -0.240 0.000 1.325 10 Q HN 0.416 nan 8.270 nan 0.000 0.446 11 L N 2.098 123.105 121.223 -0.359 0.000 2.349 11 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 11 L C -1.674 175.034 176.870 -0.270 0.000 0.996 11 L CA -0.087 54.553 54.840 -0.335 0.000 0.825 11 L CB 1.390 43.359 42.059 -0.150 0.000 1.243 11 L HN 0.446 nan 8.230 nan 0.000 0.412 12 K N 5.394 125.581 120.400 -0.356 0.000 2.471 12 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 12 K C -1.650 174.766 176.600 -0.306 0.000 0.938 12 K CA -0.267 55.895 56.287 -0.209 0.000 0.796 12 K CB 1.914 34.356 32.500 -0.096 0.000 1.161 12 K HN 0.373 nan 8.250 nan 0.000 0.425 13 F N 2.120 122.129 119.950 0.097 0.000 2.347 13 F HA 0.253 4.779 4.527 -0.000 0.000 0.366 13 F C 0.150 176.064 175.800 0.190 0.000 1.107 13 F CA -0.683 57.409 58.000 0.153 0.000 1.058 13 F CB 1.351 40.456 39.000 0.175 0.000 1.236 13 F HN 0.316 nan 8.300 nan 0.000 0.456 14 E N 2.716 123.096 120.200 0.299 0.000 2.134 14 E HA 0.367 4.717 4.350 -0.000 0.000 0.278 14 E C -1.114 175.605 176.600 0.199 0.000 0.959 14 E CA -0.614 55.908 56.400 0.202 0.000 0.783 14 E CB 1.326 31.171 29.700 0.242 0.000 1.095 14 E HN 0.469 nan 8.360 nan 0.000 0.399 15 c N 4.094 122.699 118.600 0.009 0.000 2.239 15 c HA 0.255 4.825 4.570 -0.000 0.000 0.325 15 c C -0.057 173.739 174.090 -0.489 0.000 1.231 15 c CA -0.666 55.539 56.329 -0.206 0.000 1.652 15 c CB -0.684 41.670 42.510 -0.260 0.000 2.284 15 c HN 0.673 nan 8.230 nan 0.000 0.499 16 H N 2.795 121.589 119.070 -0.460 0.000 2.552 16 H HA 0.368 4.924 4.556 -0.000 0.000 0.311 16 H C -0.886 174.054 175.328 -0.647 0.000 1.071 16 H CA 0.067 55.845 56.048 -0.449 0.000 1.307 16 H CB 0.982 30.612 29.762 -0.220 0.000 1.416 16 H HN 0.507 nan 8.280 nan 0.000 0.464 17 F N 3.429 123.228 119.950 -0.251 0.000 2.482 17 F HA 0.343 4.870 4.527 -0.000 0.000 0.331 17 F C -0.531 175.076 175.800 -0.322 0.000 1.115 17 F CA -0.831 57.073 58.000 -0.159 0.000 0.955 17 F CB 1.006 39.944 39.000 -0.102 0.000 1.136 17 F HN 0.315 nan 8.300 nan 0.000 0.452 18 F N 1.629 121.668 119.950 0.150 0.000 2.540 18 F HA 0.377 4.904 4.527 -0.000 0.000 0.317 18 F C 0.393 176.222 175.800 0.049 0.000 1.104 18 F CA -1.786 56.267 58.000 0.088 0.000 0.913 18 F CB 1.216 40.247 39.000 0.051 0.000 1.170 18 F HN 0.588 nan 8.300 nan 0.000 0.450 19 N N 2.067 120.890 118.700 0.206 0.000 2.727 19 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 19 N C 0.550 176.093 175.510 0.055 0.000 1.040 19 N CA 1.334 54.449 53.050 0.109 0.000 0.712 19 N CB -0.732 37.809 38.487 0.090 0.000 0.912 19 N HN 1.388 nan 8.380 nan 0.000 0.545 20 G N 0.142 108.959 108.800 0.028 0.000 2.536 20 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.280 20 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.280 20 G C 0.557 175.250 174.900 -0.346 0.000 1.152 20 G CA 1.504 46.524 45.100 -0.132 0.000 0.970 20 G HN 1.417 nan 8.290 nan 0.000 0.549 21 T N -1.424 112.920 114.554 -0.350 0.000 3.214 21 T HA 0.537 4.887 4.350 -0.000 0.000 0.264 21 T C 1.271 175.955 174.700 -0.028 0.000 1.012 21 T CA 1.134 63.098 62.100 -0.227 0.000 0.901 21 T CB 0.995 69.690 68.868 -0.290 0.000 1.070 21 T HN 0.644 nan 8.240 nan 0.000 0.561 22 E N 2.194 122.395 120.200 0.002 0.000 1.998 22 E HA -0.086 4.263 4.350 -0.000 0.000 0.196 22 E C 0.818 177.446 176.600 0.046 0.000 1.003 22 E CA 0.892 57.307 56.400 0.025 0.000 0.829 22 E CB 0.178 29.897 29.700 0.031 0.000 0.777 22 E HN 0.696 nan 8.360 nan 0.000 0.460 23 R N -0.183 120.368 120.500 0.085 0.000 2.460 23 R HA 0.552 4.892 4.340 -0.000 0.000 0.303 23 R C -1.199 175.211 176.300 0.183 0.000 0.968 23 R CA -0.671 55.472 56.100 0.071 0.000 0.889 23 R CB 1.902 32.174 30.300 -0.046 0.000 1.123 23 R HN -0.121 nan 8.270 nan 0.000 0.455 24 V N 2.610 122.586 119.914 0.104 0.000 2.760 24 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 24 V C -0.562 175.556 176.094 0.040 0.000 1.077 24 V CA -0.886 61.446 62.300 0.053 0.000 0.910 24 V CB 1.970 33.782 31.823 -0.017 0.000 1.008 24 V HN 0.811 nan 8.190 nan 0.000 0.424 25 R N 3.291 123.821 120.500 0.051 0.000 2.621 25 R HA 0.762 5.102 4.340 -0.000 0.000 0.292 25 R C -2.012 174.321 176.300 0.057 0.000 0.969 25 R CA -0.728 55.405 56.100 0.055 0.000 0.887 25 R CB 1.937 32.285 30.300 0.079 0.000 1.180 25 R HN 0.598 nan 8.270 nan 0.000 0.450 26 L N 5.146 126.428 121.223 0.097 0.000 2.313 26 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 26 L C -1.851 175.135 176.870 0.194 0.000 1.013 26 L CA -0.621 54.332 54.840 0.189 0.000 0.816 26 L CB 1.551 43.771 42.059 0.268 0.000 1.236 26 L HN 0.642 nan 8.230 nan 0.000 0.419 27 L N 4.918 126.267 121.223 0.211 0.000 2.342 27 L HA 0.522 4.861 4.340 -0.000 0.000 0.276 27 L C -0.584 176.391 176.870 0.175 0.000 0.997 27 L CA -0.070 54.854 54.840 0.139 0.000 0.838 27 L CB 1.373 43.471 42.059 0.064 0.000 1.224 27 L HN 0.810 nan 8.230 nan 0.000 0.416 28 E N 6.073 126.384 120.200 0.185 0.000 2.134 28 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 28 E C -1.085 175.512 176.600 -0.005 0.000 0.959 28 E CA -0.696 55.728 56.400 0.041 0.000 0.783 28 E CB 0.761 30.540 29.700 0.132 0.000 1.095 28 E HN 0.650 nan 8.360 nan 0.000 0.399 29 R N 2.807 123.229 120.500 -0.130 0.000 2.673 29 R HA 0.605 4.945 4.340 -0.000 0.000 0.281 29 R C -1.284 174.916 176.300 -0.167 0.000 0.991 29 R CA -0.847 55.212 56.100 -0.069 0.000 0.896 29 R CB 1.124 31.400 30.300 -0.040 0.000 1.201 29 R HN 0.375 nan 8.270 nan 0.000 0.457 30 C N 2.914 122.147 119.300 -0.111 0.000 2.382 30 C HA 0.657 5.117 4.460 -0.000 0.000 0.327 30 C C -0.465 174.324 174.990 -0.335 0.000 1.250 30 C CA -0.630 58.186 59.018 -0.336 0.000 1.707 30 C CB 0.795 28.474 27.740 -0.102 0.000 2.272 30 C HN 0.642 nan 8.230 nan 0.000 0.506 31 I N 3.238 123.474 120.570 -0.556 0.000 2.478 31 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 31 I C 0.122 176.148 176.117 -0.151 0.000 1.042 31 I CA -0.529 60.621 61.300 -0.249 0.000 1.067 31 I CB 0.782 38.675 38.000 -0.179 0.000 1.233 31 I HN 0.735 nan 8.210 nan 0.000 0.431 32 Y N 7.745 128.060 120.300 0.027 0.000 2.277 32 Y HA -0.033 4.516 4.550 -0.000 0.000 0.258 32 Y C 1.624 177.633 175.900 0.182 0.000 1.056 32 Y CA 1.865 60.124 58.100 0.266 0.000 1.057 32 Y CB 0.146 38.780 38.460 0.290 0.000 1.018 32 Y HN 0.549 nan 8.280 nan 0.000 0.471 33 N N -0.636 117.930 118.700 -0.224 0.000 2.433 33 N HA -0.019 4.721 4.740 -0.000 0.000 0.213 33 N C 1.208 176.663 175.510 -0.093 0.000 1.032 33 N CA 0.955 53.840 53.050 -0.274 0.000 1.047 33 N CB -0.267 38.041 38.487 -0.298 0.000 1.293 33 N HN 0.435 nan 8.380 nan 0.000 0.524 34 Q N 0.487 120.266 119.800 -0.035 0.000 2.149 34 Q HA 0.103 4.443 4.340 -0.000 0.000 0.221 34 Q C -0.801 175.209 176.000 0.016 0.000 0.807 34 Q CA -0.081 55.713 55.803 -0.015 0.000 1.000 34 Q CB 0.945 29.674 28.738 -0.014 0.000 1.157 34 Q HN 0.346 nan 8.270 nan 0.000 0.487 35 E N 1.127 121.361 120.200 0.056 0.000 2.113 35 E HA 0.142 4.492 4.350 -0.000 0.000 0.273 35 E C -1.028 175.620 176.600 0.079 0.000 0.924 35 E CA -0.373 56.076 56.400 0.080 0.000 0.764 35 E CB 1.085 30.860 29.700 0.125 0.000 1.104 35 E HN 0.072 nan 8.360 nan 0.000 0.406 36 E N 3.109 123.335 120.200 0.043 0.000 2.366 36 E HA -0.002 4.348 4.350 -0.000 0.000 0.266 36 E C 0.146 176.787 176.600 0.068 0.000 1.015 36 E CA 0.327 56.744 56.400 0.028 0.000 0.906 36 E CB 0.750 30.460 29.700 0.016 0.000 0.979 36 E HN 0.695 nan 8.360 nan 0.000 0.443 37 S N 2.918 118.672 115.700 0.091 0.000 2.566 37 S HA 0.147 4.617 4.470 -0.000 0.000 0.234 37 S C 0.387 175.070 174.600 0.137 0.000 1.075 37 S CA -0.027 58.248 58.200 0.125 0.000 0.926 37 S CB 0.402 63.710 63.200 0.180 0.000 0.811 37 S HN 0.275 nan 8.310 nan 0.000 0.518 38 V N 1.950 121.973 119.914 0.181 0.000 3.040 38 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 38 V C -0.725 175.534 176.094 0.275 0.000 1.115 38 V CA -1.218 61.241 62.300 0.264 0.000 0.998 38 V CB 1.783 33.850 31.823 0.408 0.000 1.042 38 V HN 0.799 nan 8.190 nan 0.000 0.433 39 R N 1.258 121.963 120.500 0.342 0.000 2.690 39 R HA 0.690 5.030 4.340 -0.000 0.000 0.269 39 R C -2.241 174.220 176.300 0.269 0.000 1.037 39 R CA -0.703 55.555 56.100 0.262 0.000 0.877 39 R CB 1.712 32.076 30.300 0.106 0.000 1.255 39 R HN 0.635 nan 8.270 nan 0.000 0.467 40 F N 2.146 122.076 119.950 -0.033 0.000 2.445 40 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 40 F C -1.177 174.532 175.800 -0.151 0.000 1.125 40 F CA -0.743 57.075 58.000 -0.303 0.000 0.983 40 F CB 1.712 40.261 39.000 -0.750 0.000 1.198 40 F HN 0.619 nan 8.300 nan 0.000 0.436 41 D N 3.555 123.479 120.400 -0.794 0.000 2.329 41 D HA 0.124 4.764 4.640 -0.000 0.000 0.232 41 D C 1.014 176.844 176.300 -0.783 0.000 1.088 41 D CA 0.135 53.819 54.000 -0.528 0.000 0.835 41 D CB 1.969 42.578 40.800 -0.319 0.000 1.078 41 D HN 0.646 nan 8.370 nan 0.000 0.495 42 S N 2.694 118.157 115.700 -0.395 0.000 2.442 42 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 42 S C 1.052 175.546 174.600 -0.177 0.000 1.007 42 S CA 0.801 58.894 58.200 -0.177 0.000 0.965 42 S CB 0.120 63.384 63.200 0.106 0.000 0.773 42 S HN 0.438 nan 8.310 nan 0.000 0.504 43 D N 1.008 121.297 120.400 -0.185 0.000 2.269 43 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 43 D C 1.919 178.121 176.300 -0.163 0.000 0.963 43 D CA 0.598 54.514 54.000 -0.140 0.000 0.864 43 D CB -0.021 40.704 40.800 -0.125 0.000 0.936 43 D HN 0.387 nan 8.370 nan 0.000 0.505 44 V N -0.369 119.394 119.914 -0.251 0.000 2.500 44 V HA 0.133 4.253 4.120 -0.000 0.000 0.243 44 V C 1.987 177.950 176.094 -0.218 0.000 1.039 44 V CA 1.385 63.550 62.300 -0.225 0.000 1.053 44 V CB 0.014 31.686 31.823 -0.253 0.000 0.695 44 V HN 0.373 nan 8.190 nan 0.000 0.463 45 G N 0.857 109.447 108.800 -0.351 0.000 2.213 45 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 45 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 45 G C 0.134 175.013 174.900 -0.035 0.000 0.991 45 G CA 0.365 45.376 45.100 -0.150 0.000 0.629 45 G HN 0.709 nan 8.290 nan 0.000 0.517 46 E N -1.123 118.952 120.200 -0.208 0.000 2.445 46 E HA 0.656 5.006 4.350 -0.000 0.000 0.279 46 E C -0.841 175.746 176.600 -0.023 0.000 1.018 46 E CA -1.422 55.018 56.400 0.068 0.000 0.816 46 E CB 0.814 30.593 29.700 0.131 0.000 1.356 46 E HN 0.131 nan 8.360 nan 0.000 0.462 47 Y N 0.387 120.865 120.300 0.297 0.000 2.357 47 Y HA 0.373 4.923 4.550 -0.000 0.000 0.340 47 Y C 0.433 176.422 175.900 0.149 0.000 1.260 47 Y CA 0.041 58.311 58.100 0.283 0.000 1.425 47 Y CB 0.750 39.463 38.460 0.422 0.000 1.326 47 Y HN 0.199 nan 8.280 nan 0.000 0.580 48 R N 0.961 121.640 120.500 0.299 0.000 2.522 48 R HA 0.502 4.842 4.340 -0.000 0.000 0.283 48 R C -1.117 175.283 176.300 0.168 0.000 1.074 48 R CA -1.200 55.000 56.100 0.167 0.000 0.925 48 R CB 1.597 31.940 30.300 0.072 0.000 1.205 48 R HN 0.755 nan 8.270 nan 0.000 0.436 49 A N 1.980 124.875 122.820 0.125 0.000 2.462 49 A HA 0.298 4.618 4.320 -0.000 0.000 0.243 49 A C 0.953 178.585 177.584 0.081 0.000 1.076 49 A CA -0.232 51.865 52.037 0.101 0.000 0.773 49 A CB 0.479 19.515 19.000 0.061 0.000 1.010 49 A HN 0.463 nan 8.150 nan 0.000 0.493 50 V N 1.582 121.545 119.914 0.081 0.000 3.565 50 V HA 0.119 4.239 4.120 -0.000 0.000 0.260 50 V C 1.048 177.173 176.094 0.051 0.000 1.231 50 V CA 1.620 63.956 62.300 0.061 0.000 1.100 50 V CB -0.719 31.141 31.823 0.062 0.000 0.807 50 V HN 1.110 nan 8.190 nan 0.000 0.454 51 T N -4.650 109.937 114.554 0.055 0.000 2.843 51 T HA 0.360 4.710 4.350 -0.000 0.000 0.302 51 T C 0.390 175.111 174.700 0.036 0.000 1.232 51 T CA -0.561 61.566 62.100 0.045 0.000 1.009 51 T CB 2.135 71.037 68.868 0.056 0.000 1.254 51 T HN -0.126 nan 8.240 nan 0.000 0.504 52 E N 0.216 120.431 120.200 0.024 0.000 2.209 52 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 52 E C 1.861 178.460 176.600 -0.003 0.000 0.993 52 E CA 0.605 57.010 56.400 0.008 0.000 0.819 52 E CB -0.279 29.423 29.700 0.003 0.000 0.745 52 E HN 0.580 nan 8.360 nan 0.000 0.477 53 L N 0.191 121.417 121.223 0.006 0.000 2.079 53 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 53 L C 1.996 178.856 176.870 -0.017 0.000 1.081 53 L CA 1.769 56.601 54.840 -0.014 0.000 0.752 53 L CB -0.467 41.598 42.059 0.010 0.000 0.896 53 L HN 0.170 nan 8.230 nan 0.000 0.433 54 G N -1.565 107.247 108.800 0.020 0.000 2.777 54 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.211 54 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.211 54 G C 1.544 176.425 174.900 -0.032 0.000 1.149 54 G CA -0.185 44.925 45.100 0.018 0.000 0.785 54 G HN 0.251 nan 8.290 nan 0.000 0.536 55 R N 0.799 121.285 120.500 -0.024 0.000 2.133 55 R HA -0.165 4.175 4.340 -0.000 0.000 0.245 55 R C -0.120 176.134 176.300 -0.077 0.000 1.137 55 R CA 2.234 58.316 56.100 -0.030 0.000 0.947 55 R CB -1.150 29.136 30.300 -0.023 0.000 0.865 55 R HN 0.300 nan 8.270 nan 0.000 0.437 56 P HA -0.173 nan 4.420 nan 0.000 0.215 56 P C 0.433 177.584 177.300 -0.250 0.000 1.157 56 P CA 1.520 64.525 63.100 -0.159 0.000 0.874 56 P CB -0.084 31.509 31.700 -0.179 0.000 0.790 57 D N -0.669 119.500 120.400 -0.384 0.000 2.097 57 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 57 D C 2.038 177.920 176.300 -0.696 0.000 0.984 57 D CA 1.566 55.059 54.000 -0.844 0.000 0.826 57 D CB -0.891 39.254 40.800 -1.091 0.000 0.973 57 D HN 0.072 nan 8.370 nan 0.000 0.460 58 A N 1.203 123.878 122.820 -0.242 0.000 1.883 58 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 58 A C 2.146 179.753 177.584 0.040 0.000 1.186 58 A CA 1.834 53.895 52.037 0.041 0.000 0.624 58 A CB -0.673 18.410 19.000 0.138 0.000 0.822 58 A HN 0.181 nan 8.150 nan 0.000 0.444 59 E N -1.898 118.294 120.200 -0.013 0.000 2.077 59 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 59 E C 1.900 178.533 176.600 0.055 0.000 0.989 59 E CA 1.492 57.909 56.400 0.029 0.000 0.800 59 E CB -0.291 29.414 29.700 0.008 0.000 0.746 59 E HN 0.757 nan 8.360 nan 0.000 0.452 60 Y N -0.397 119.795 120.300 -0.181 0.000 2.263 60 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 60 Y C 1.564 177.448 175.900 -0.026 0.000 1.130 60 Y CA 1.162 59.164 58.100 -0.163 0.000 1.179 60 Y CB -0.224 38.053 38.460 -0.305 0.000 0.998 60 Y HN 0.144 nan 8.280 nan 0.000 0.532 61 W N 0.689 121.817 121.300 -0.286 0.000 2.418 61 W HA -0.112 4.548 4.660 -0.000 0.000 0.292 61 W C 1.872 178.315 176.519 -0.127 0.000 1.213 61 W CA 1.034 58.124 57.345 -0.425 0.000 1.283 61 W CB -1.280 27.684 29.460 -0.826 0.000 1.119 61 W HN 0.150 nan 8.180 nan 0.000 0.542 62 N N 0.167 119.010 118.700 0.238 0.000 2.520 62 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 62 N C 1.664 177.253 175.510 0.133 0.000 1.068 62 N CA 1.438 54.636 53.050 0.247 0.000 0.911 62 N CB -0.463 38.167 38.487 0.238 0.000 0.961 62 N HN 0.098 nan 8.380 nan 0.000 0.446 63 S N -0.715 115.028 115.700 0.073 0.000 2.593 63 S HA 0.093 4.563 4.470 -0.000 0.000 0.217 63 S C 0.504 175.117 174.600 0.023 0.000 0.966 63 S CA -0.154 58.078 58.200 0.053 0.000 0.914 63 S CB 0.039 63.282 63.200 0.073 0.000 0.776 63 S HN 0.166 nan 8.310 nan 0.000 0.523 64 Q N 0.928 120.730 119.800 0.004 0.000 2.506 64 Q HA 0.377 4.717 4.340 -0.000 0.000 0.242 64 Q C 0.049 176.063 176.000 0.023 0.000 1.060 64 Q CA -0.665 55.130 55.803 -0.013 0.000 0.826 64 Q CB 1.355 30.046 28.738 -0.078 0.000 1.169 64 Q HN 0.037 nan 8.270 nan 0.000 0.521 65 K N 1.436 121.852 120.400 0.028 0.000 2.044 65 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 65 K C 1.483 178.092 176.600 0.015 0.000 1.049 65 K CA 2.028 58.334 56.287 0.031 0.000 0.927 65 K CB -0.051 32.465 32.500 0.028 0.000 0.713 65 K HN 0.680 nan 8.250 nan 0.000 0.443 66 D N 0.509 120.910 120.400 0.002 0.000 2.149 66 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 66 D C 1.864 178.144 176.300 -0.032 0.000 0.990 66 D CA 0.948 54.940 54.000 -0.014 0.000 0.839 66 D CB -0.596 40.196 40.800 -0.015 0.000 0.948 66 D HN 0.146 nan 8.370 nan 0.000 0.460 67 L N -0.251 120.952 121.223 -0.033 0.000 2.017 67 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 67 L C 2.248 179.077 176.870 -0.067 0.000 1.073 67 L CA 1.284 56.089 54.840 -0.058 0.000 0.745 67 L CB -0.756 41.276 42.059 -0.045 0.000 0.894 67 L HN -0.023 nan 8.230 nan 0.000 0.432 68 L N -0.240 120.982 121.223 -0.000 0.000 2.046 68 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 68 L C 2.583 179.435 176.870 -0.030 0.000 1.077 68 L CA 1.593 56.437 54.840 0.006 0.000 0.747 68 L CB -1.065 41.055 42.059 0.102 0.000 0.896 68 L HN 0.416 nan 8.230 nan 0.000 0.432 69 E N -0.684 119.506 120.200 -0.017 0.000 2.051 69 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 69 E C 2.088 178.659 176.600 -0.048 0.000 0.991 69 E CA 1.437 57.828 56.400 -0.015 0.000 0.799 69 E CB 0.071 29.766 29.700 -0.008 0.000 0.748 69 E HN 0.662 nan 8.360 nan 0.000 0.449 70 Q N 0.429 120.181 119.800 -0.079 0.000 2.124 70 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 70 Q C 2.035 177.939 176.000 -0.159 0.000 0.977 70 Q CA 1.321 57.062 55.803 -0.103 0.000 0.850 70 Q CB -0.173 28.496 28.738 -0.115 0.000 0.901 70 Q HN -0.081 nan 8.270 nan 0.000 0.429 71 R N 0.589 120.931 120.500 -0.263 0.000 2.081 71 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 71 R C 2.218 178.345 176.300 -0.289 0.000 1.131 71 R CA 1.868 57.673 56.100 -0.491 0.000 0.960 71 R CB -0.293 29.378 30.300 -1.049 0.000 0.856 71 R HN 0.380 nan 8.270 nan 0.000 0.436 72 R N -0.819 119.623 120.500 -0.098 0.000 2.096 72 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 72 R C 1.859 178.197 176.300 0.063 0.000 1.127 72 R CA 1.507 57.666 56.100 0.098 0.000 0.968 72 R CB -0.266 30.096 30.300 0.103 0.000 0.861 72 R HN 0.199 nan 8.270 nan 0.000 0.440 73 A N 0.345 123.174 122.820 0.015 0.000 2.208 73 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 73 A C 2.050 179.659 177.584 0.042 0.000 1.161 73 A CA 0.780 52.833 52.037 0.027 0.000 0.782 73 A CB -0.144 18.861 19.000 0.009 0.000 0.816 73 A HN 0.346 nan 8.150 nan 0.000 0.477 74 A N 0.311 123.149 122.820 0.030 0.000 2.019 74 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 74 A C 2.206 179.895 177.584 0.175 0.000 1.164 74 A CA 1.749 53.837 52.037 0.084 0.000 0.644 74 A CB -1.111 17.896 19.000 0.013 0.000 0.805 74 A HN 1.142 nan 8.150 nan 0.000 0.449 75 V N -2.052 117.948 119.914 0.143 0.000 2.568 75 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 75 V C 1.566 177.738 176.094 0.131 0.000 1.072 75 V CA 2.483 64.862 62.300 0.131 0.000 1.084 75 V CB -0.691 31.190 31.823 0.098 0.000 0.676 75 V HN 0.415 nan 8.190 nan 0.000 0.469 76 D N 1.171 121.643 120.400 0.120 0.000 2.320 76 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 76 D C 2.525 178.914 176.300 0.148 0.000 0.978 76 D CA 2.246 56.317 54.000 0.118 0.000 0.905 76 D CB -0.627 40.223 40.800 0.083 0.000 1.051 76 D HN 0.690 nan 8.370 nan 0.000 0.471 77 T N -1.792 112.837 114.554 0.126 0.000 3.035 77 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 77 T C 1.750 176.566 174.700 0.194 0.000 1.109 77 T CA 0.768 62.935 62.100 0.112 0.000 1.119 77 T CB -0.132 68.759 68.868 0.039 0.000 0.900 77 T HN 0.118 nan 8.240 nan 0.000 0.503 78 Y N -0.055 120.295 120.300 0.083 0.000 2.583 78 Y HA 0.306 4.856 4.550 -0.000 0.000 0.270 78 Y C 2.474 178.499 175.900 0.207 0.000 1.113 78 Y CA -0.666 57.496 58.100 0.103 0.000 1.307 78 Y CB -0.317 38.142 38.460 -0.000 0.000 1.369 78 Y HN 0.211 nan 8.280 nan 0.000 0.506 79 c N 1.928 120.548 118.600 0.033 0.000 2.581 79 c HA -0.134 4.436 4.570 -0.000 0.000 0.287 79 c C 2.650 176.944 174.090 0.340 0.000 1.241 79 c CA 1.715 58.083 56.329 0.065 0.000 1.747 79 c CB -1.277 41.248 42.510 0.025 0.000 2.090 79 c HN 0.537 nan 8.230 nan 0.000 0.460 80 R N -0.215 120.473 120.500 0.313 0.000 2.117 80 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 80 R C 2.070 178.470 176.300 0.167 0.000 1.143 80 R CA 2.003 58.256 56.100 0.254 0.000 0.968 80 R CB -0.676 29.722 30.300 0.163 0.000 0.863 80 R HN 0.755 nan 8.270 nan 0.000 0.444 81 H N 1.168 120.303 119.070 0.108 0.000 2.293 81 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 81 H C 1.683 177.043 175.328 0.053 0.000 1.082 81 H CA 1.936 58.029 56.048 0.076 0.000 1.308 81 H CB -0.106 29.701 29.762 0.076 0.000 1.375 81 H HN 0.073 nan 8.280 nan 0.000 0.495 82 N N -0.444 118.194 118.700 -0.104 0.000 2.309 82 N HA -0.171 4.569 4.740 -0.000 0.000 0.182 82 N C 1.632 177.033 175.510 -0.181 0.000 1.018 82 N CA 1.113 54.060 53.050 -0.171 0.000 0.876 82 N CB -0.589 37.835 38.487 -0.106 0.000 0.972 82 N HN 0.478 nan 8.380 nan 0.000 0.434 83 Y N 1.226 121.362 120.300 -0.273 0.000 2.200 83 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 83 Y C 2.322 178.015 175.900 -0.345 0.000 1.137 83 Y CA 1.732 59.557 58.100 -0.457 0.000 1.163 83 Y CB -0.594 37.398 38.460 -0.781 0.000 0.988 83 Y HN 0.026 nan 8.280 nan 0.000 0.518 84 G N -0.884 107.896 108.800 -0.034 0.000 2.422 84 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 84 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 84 G C 1.623 176.427 174.900 -0.159 0.000 1.140 84 G CA 1.211 46.271 45.100 -0.066 0.000 0.775 84 G HN 0.362 nan 8.290 nan 0.000 0.545 85 V N 0.925 120.696 119.914 -0.239 0.000 2.323 85 V HA 0.052 4.172 4.120 -0.000 0.000 0.244 85 V C 2.861 178.903 176.094 -0.088 0.000 1.041 85 V CA 1.995 64.202 62.300 -0.155 0.000 1.025 85 V CB -0.541 31.174 31.823 -0.181 0.000 0.656 85 V HN 0.424 nan 8.190 nan 0.000 0.451 86 G N -0.971 107.651 108.800 -0.297 0.000 2.986 86 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.213 86 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.213 86 G C 1.322 175.683 174.900 -0.899 0.000 1.156 86 G CA 0.527 45.187 45.100 -0.734 0.000 0.763 86 G HN 0.563 nan 8.290 nan 0.000 0.547 87 E N 1.930 121.747 120.200 -0.637 0.000 2.086 87 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 87 E C 2.559 178.934 176.600 -0.375 0.000 1.012 87 E CA 1.985 58.011 56.400 -0.622 0.000 0.812 87 E CB -0.276 29.108 29.700 -0.526 0.000 0.743 87 E HN 0.458 nan 8.360 nan 0.000 0.453 88 S N 0.369 115.948 115.700 -0.201 0.000 2.387 88 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 88 S C 1.610 176.224 174.600 0.023 0.000 1.035 88 S CA 1.453 59.631 58.200 -0.036 0.000 1.014 88 S CB -0.753 62.488 63.200 0.068 0.000 0.836 88 S HN 0.544 nan 8.310 nan 0.000 0.466 89 F N 1.370 121.227 119.950 -0.154 0.000 2.654 89 F HA 0.551 5.078 4.527 -0.000 0.000 0.303 89 F C 1.240 176.912 175.800 -0.213 0.000 1.099 89 F CA -0.101 57.787 58.000 -0.187 0.000 1.270 89 F CB -0.365 38.500 39.000 -0.226 0.000 1.024 89 F HN 0.320 nan 8.300 nan 0.000 0.548 90 T N -3.856 110.469 114.554 -0.382 0.000 3.425 90 T HA 0.117 4.467 4.350 -0.000 0.000 0.225 90 T C 1.488 176.193 174.700 0.009 0.000 0.992 90 T CA 0.850 62.846 62.100 -0.173 0.000 1.174 90 T CB -0.767 67.921 68.868 -0.300 0.000 1.240 90 T HN -0.059 nan 8.240 nan 0.000 0.350 91 V N 2.363 122.174 119.914 -0.171 0.000 2.392 91 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 91 V C 2.535 178.623 176.094 -0.011 0.000 1.059 91 V CA 2.148 64.383 62.300 -0.108 0.000 1.051 91 V CB -0.891 30.767 31.823 -0.274 0.000 0.658 91 V HN 0.543 nan 8.190 nan 0.000 0.455 92 Q N -0.924 118.856 119.800 -0.033 0.000 2.356 92 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 92 Q C 1.170 177.216 176.000 0.077 0.000 0.901 92 Q CA -0.257 55.556 55.803 0.016 0.000 0.938 92 Q CB 0.236 28.966 28.738 -0.014 0.000 1.081 92 Q HN 0.582 nan 8.270 nan 0.000 0.517 93 R N 1.411 121.978 120.500 0.111 0.000 2.640 93 R HA 0.085 4.425 4.340 -0.000 0.000 0.270 93 R C -0.811 175.660 176.300 0.285 0.000 1.024 93 R CA 0.661 56.842 56.100 0.133 0.000 1.085 93 R CB 0.456 30.762 30.300 0.010 0.000 0.963 93 R HN -0.057 nan 8.270 nan 0.000 0.426 94 R N 2.835 123.475 120.500 0.232 0.000 2.515 94 R HA 0.347 4.687 4.340 -0.000 0.000 0.278 94 R C -1.731 174.721 176.300 0.253 0.000 1.107 94 R CA -0.708 55.567 56.100 0.291 0.000 0.945 94 R CB 2.529 32.948 30.300 0.199 0.000 1.219 94 R HN 0.385 nan 8.270 nan 0.000 0.434 95 V N 2.068 122.182 119.914 0.332 0.000 2.525 95 V HA 0.282 4.402 4.120 -0.000 0.000 0.299 95 V C -0.076 176.147 176.094 0.215 0.000 1.034 95 V CA -0.865 61.580 62.300 0.241 0.000 0.863 95 V CB 1.716 33.688 31.823 0.247 0.000 0.999 95 V HN 0.707 nan 8.190 nan 0.000 0.423 96 E N 6.685 126.963 120.200 0.130 0.000 2.392 96 E HA 0.226 4.576 4.350 -0.000 0.000 0.264 96 E C -2.228 174.382 176.600 0.016 0.000 1.024 96 E CA -1.419 55.010 56.400 0.048 0.000 0.903 96 E CB 1.161 30.888 29.700 0.046 0.000 0.963 96 E HN 0.459 nan 8.360 nan 0.000 0.432 97 P HA 0.059 nan 4.420 nan 0.000 0.278 97 P C -1.118 176.170 177.300 -0.021 0.000 1.238 97 P CA -0.188 62.876 63.100 -0.059 0.000 0.794 97 P CB 0.797 32.255 31.700 -0.403 0.000 0.955 98 K N 2.858 123.287 120.400 0.047 0.000 2.262 98 K HA 0.303 4.623 4.320 -0.000 0.000 0.282 98 K C -1.160 175.456 176.600 0.026 0.000 1.066 98 K CA -0.497 55.815 56.287 0.042 0.000 0.901 98 K CB 0.473 33.016 32.500 0.071 0.000 1.089 98 K HN 0.236 nan 8.250 nan 0.000 0.476 99 V N 3.250 123.165 119.914 0.001 0.000 2.459 99 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 99 V C 0.036 176.151 176.094 0.035 0.000 1.029 99 V CA -0.735 61.558 62.300 -0.011 0.000 0.874 99 V CB 1.560 33.344 31.823 -0.065 0.000 0.985 99 V HN 0.881 nan 8.190 nan 0.000 0.438 100 T N 3.517 118.112 114.554 0.068 0.000 2.923 100 T HA 0.681 5.031 4.350 -0.000 0.000 0.311 100 T C -1.594 173.197 174.700 0.151 0.000 1.183 100 T CA -0.284 61.901 62.100 0.141 0.000 1.020 100 T CB 1.812 70.805 68.868 0.209 0.000 1.165 100 T HN 0.388 nan 8.240 nan 0.000 0.482 101 V N 5.940 125.977 119.914 0.205 0.000 2.540 101 V HA 0.826 4.946 4.120 -0.000 0.000 0.302 101 V C -1.204 175.070 176.094 0.300 0.000 1.035 101 V CA -0.563 61.843 62.300 0.176 0.000 0.873 101 V CB 1.226 33.209 31.823 0.265 0.000 0.992 101 V HN 0.939 nan 8.190 nan 0.000 0.428 102 Y N 3.920 124.276 120.300 0.092 0.000 2.624 102 Y HA 0.792 5.342 4.550 -0.000 0.000 0.334 102 Y C -3.157 172.618 175.900 -0.209 0.000 1.155 102 Y CA -2.784 55.316 58.100 0.001 0.000 1.046 102 Y CB 1.608 40.105 38.460 0.061 0.000 1.316 102 Y HN 0.417 nan 8.280 nan 0.000 0.457 103 P HA 0.130 nan 4.420 nan 0.000 0.279 103 P C -0.205 177.112 177.300 0.028 0.000 1.239 103 P CA -0.079 62.868 63.100 -0.255 0.000 0.789 103 P CB 1.998 33.529 31.700 -0.281 0.000 0.933 104 S N 2.017 117.684 115.700 -0.055 0.000 2.593 104 S HA 0.102 4.572 4.470 -0.000 0.000 0.269 104 S C 0.327 174.956 174.600 0.049 0.000 1.334 104 S CA -0.300 57.927 58.200 0.044 0.000 1.015 104 S CB -0.112 63.074 63.200 -0.024 0.000 0.912 104 S HN 0.219 nan 8.310 nan 0.000 0.541 105 K N 2.953 123.393 120.400 0.066 0.000 2.758 105 K HA 0.299 4.619 4.320 -0.000 0.000 0.250 105 K C 0.348 176.955 176.600 0.013 0.000 1.268 105 K CA -0.103 56.205 56.287 0.035 0.000 1.228 105 K CB 0.159 32.679 32.500 0.034 0.000 1.715 105 K HN 0.514 nan 8.250 nan 0.000 0.334 106 T N -1.156 113.396 114.554 -0.003 0.000 3.467 106 T HA 0.020 4.370 4.350 -0.000 0.000 0.258 106 T C -0.329 174.351 174.700 -0.033 0.000 0.999 106 T CA -0.390 61.700 62.100 -0.016 0.000 1.148 106 T CB 0.080 68.939 68.868 -0.017 0.000 1.186 106 T HN 0.253 nan 8.240 nan 0.000 0.401 112 H N 0.643 119.609 119.070 -0.173 0.000 2.533 112 H HA 0.319 4.875 4.556 -0.000 0.000 0.343 112 H C -0.036 175.320 175.328 0.047 0.000 1.160 112 H CA -0.560 55.430 56.048 -0.096 0.000 1.218 112 H CB 0.895 30.518 29.762 -0.233 0.000 1.566 112 H HN 0.372 nan 8.280 nan 0.000 0.522 113 N N 2.121 120.842 118.700 0.035 0.000 2.479 113 N HA 0.203 4.943 4.740 -0.000 0.000 0.261 113 N C -1.099 174.294 175.510 -0.194 0.000 0.979 113 N CA -0.387 52.627 53.050 -0.060 0.000 0.930 113 N CB 0.990 39.424 38.487 -0.089 0.000 1.172 113 N HN 0.368 nan 8.380 nan 0.000 0.499 114 L N 5.604 126.726 121.223 -0.169 0.000 2.315 114 L HA 0.340 4.680 4.340 -0.000 0.000 0.283 114 L C -0.610 176.054 176.870 -0.344 0.000 1.089 114 L CA -0.352 54.347 54.840 -0.235 0.000 0.833 114 L CB 0.455 42.430 42.059 -0.139 0.000 1.170 114 L HN 0.509 nan 8.230 nan 0.000 0.442 115 L N 5.414 126.345 121.223 -0.487 0.000 2.343 115 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 115 L C -0.457 176.226 176.870 -0.312 0.000 1.056 115 L CA -0.775 53.739 54.840 -0.542 0.000 0.804 115 L CB 1.984 43.559 42.059 -0.806 0.000 1.203 115 L HN 0.286 nan 8.230 nan 0.000 0.440 116 V N 1.516 121.247 119.914 -0.306 0.000 2.487 116 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 116 V C -0.565 175.413 176.094 -0.194 0.000 1.028 116 V CA -0.605 61.525 62.300 -0.284 0.000 0.860 116 V CB 1.936 33.366 31.823 -0.654 0.000 0.991 116 V HN 0.871 nan 8.190 nan 0.000 0.427 117 c N 4.754 123.367 118.600 0.022 0.000 2.264 117 c HA 0.605 5.175 4.570 -0.000 0.000 0.322 117 c C 0.704 174.745 174.090 -0.082 0.000 1.210 117 c CA -0.323 55.955 56.329 -0.085 0.000 1.539 117 c CB 0.005 42.334 42.510 -0.302 0.000 2.167 117 c HN 0.918 nan 8.230 nan 0.000 0.463 118 S N 4.524 120.196 115.700 -0.046 0.000 2.430 118 S HA 0.619 5.089 4.470 -0.000 0.000 0.289 118 S C -0.542 174.085 174.600 0.045 0.000 1.143 118 S CA -0.344 57.889 58.200 0.055 0.000 1.067 118 S CB 0.354 63.673 63.200 0.199 0.000 0.964 118 S HN 0.693 nan 8.310 nan 0.000 0.485 119 V N 5.871 125.816 119.914 0.051 0.000 2.376 119 V HA 0.617 4.737 4.120 -0.000 0.000 0.287 119 V C -0.021 176.211 176.094 0.229 0.000 1.015 119 V CA -0.559 61.755 62.300 0.024 0.000 0.834 119 V CB 1.001 32.735 31.823 -0.149 0.000 1.001 119 V HN 0.964 nan 8.190 nan 0.000 0.428 120 S N 2.257 118.109 115.700 0.253 0.000 2.697 120 S HA 0.833 5.303 4.470 -0.000 0.000 0.289 120 S C 0.679 175.486 174.600 0.346 0.000 1.149 120 S CA -0.162 58.243 58.200 0.342 0.000 0.850 120 S CB 1.758 65.071 63.200 0.189 0.000 1.151 120 S HN 2.120 nan 8.310 nan 0.000 0.491 121 G N 0.487 109.418 108.800 0.218 0.000 2.283 121 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.280 121 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.280 121 G C -0.270 174.765 174.900 0.224 0.000 1.029 121 G CA 0.820 46.015 45.100 0.159 0.000 0.840 121 G HN 1.510 nan 8.290 nan 0.000 0.505 122 F N -1.802 118.215 119.950 0.113 0.000 2.483 122 F HA 0.893 5.420 4.527 -0.000 0.000 0.329 122 F C -0.378 175.604 175.800 0.304 0.000 1.064 122 F CA -3.216 54.824 58.000 0.066 0.000 0.986 122 F CB 1.298 40.137 39.000 -0.268 0.000 1.218 122 F HN 0.133 nan 8.300 nan 0.000 0.484 123 Y N 1.652 122.167 120.300 0.359 0.000 2.482 123 Y HA 0.542 5.092 4.550 -0.000 0.000 0.334 123 Y C -2.962 173.208 175.900 0.451 0.000 1.091 123 Y CA -2.467 55.852 58.100 0.365 0.000 1.027 123 Y CB 2.429 41.097 38.460 0.347 0.000 1.306 123 Y HN 0.441 nan 8.280 nan 0.000 0.446 124 P HA 0.216 nan 4.420 nan 0.000 0.288 124 P C 0.384 177.228 177.300 -0.761 0.000 1.291 124 P CA 0.603 63.023 63.100 -1.133 0.000 0.766 124 P CB 0.756 32.042 31.700 -0.691 0.000 1.242 125 G N -1.044 106.994 108.800 -1.269 0.000 2.464 125 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 125 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 125 G C 0.225 174.857 174.900 -0.447 0.000 1.138 125 G CA 0.290 44.505 45.100 -1.476 0.000 0.793 125 G HN 0.612 nan 8.290 nan 0.000 0.539 126 S N 0.527 116.030 115.700 -0.328 0.000 2.516 126 S HA 0.542 5.012 4.470 -0.000 0.000 0.282 126 S C -0.310 174.254 174.600 -0.059 0.000 1.286 126 S CA -0.379 57.724 58.200 -0.163 0.000 1.066 126 S CB 1.392 64.488 63.200 -0.174 0.000 0.884 126 S HN 0.184 nan 8.310 nan 0.000 0.491 127 I N 1.088 121.657 120.570 -0.001 0.000 2.908 127 I HA 0.498 4.668 4.170 -0.000 0.000 0.300 127 I C -1.654 174.440 176.117 -0.039 0.000 1.385 127 I CA -0.631 60.672 61.300 0.005 0.000 1.004 127 I CB 2.379 40.346 38.000 -0.056 0.000 1.309 127 I HN 0.983 nan 8.210 nan 0.000 0.449 128 E N 4.935 125.101 120.200 -0.057 0.000 2.244 128 E HA 0.579 4.929 4.350 -0.000 0.000 0.260 128 E C -1.522 175.041 176.600 -0.061 0.000 0.884 128 E CA -0.580 55.794 56.400 -0.042 0.000 0.777 128 E CB 1.936 31.623 29.700 -0.021 0.000 1.197 128 E HN 0.435 nan 8.360 nan 0.000 0.416 129 V N 2.231 122.106 119.914 -0.064 0.000 2.487 129 V HA 0.744 4.864 4.120 -0.000 0.000 0.298 129 V C -0.757 175.300 176.094 -0.061 0.000 1.028 129 V CA -0.631 61.609 62.300 -0.101 0.000 0.860 129 V CB 1.462 33.192 31.823 -0.156 0.000 0.991 129 V HN 0.633 nan 8.190 nan 0.000 0.427 130 R N 3.263 123.748 120.500 -0.025 0.000 2.837 130 R HA 0.590 4.930 4.340 -0.000 0.000 0.271 130 R C -1.765 174.567 176.300 0.053 0.000 0.993 130 R CA -0.523 55.601 56.100 0.040 0.000 0.931 130 R CB 2.560 32.946 30.300 0.143 0.000 1.206 130 R HN 0.767 nan 8.270 nan 0.000 0.474 131 W N 1.055 122.342 121.300 -0.021 0.000 2.606 131 W HA 0.489 5.149 4.660 -0.000 0.000 0.332 131 W C -0.875 175.587 176.519 -0.096 0.000 1.052 131 W CA -0.376 57.013 57.345 0.075 0.000 1.223 131 W CB 1.304 30.773 29.460 0.016 0.000 1.383 131 W HN 0.307 nan 8.180 nan 0.000 0.524 132 F N 2.307 122.518 119.950 0.435 0.000 2.547 132 F HA 0.394 4.921 4.527 -0.000 0.000 0.316 132 F C -0.027 175.934 175.800 0.268 0.000 1.121 132 F CA -1.326 56.832 58.000 0.264 0.000 0.911 132 F CB 1.880 40.970 39.000 0.150 0.000 1.179 132 F HN 0.134 nan 8.300 nan 0.000 0.443 133 R N 3.635 124.312 120.500 0.295 0.000 2.239 133 R HA 0.352 4.692 4.340 -0.000 0.000 0.332 133 R C -0.332 175.977 176.300 0.015 0.000 0.988 133 R CA -0.123 56.020 56.100 0.072 0.000 0.859 133 R CB 0.062 30.403 30.300 0.068 0.000 1.148 133 R HN 0.821 nan 8.270 nan 0.000 0.482 134 N N 3.336 122.020 118.700 -0.028 0.000 2.780 134 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 134 N C 0.408 175.954 175.510 0.059 0.000 1.102 134 N CA 1.339 54.382 53.050 -0.012 0.000 0.697 134 N CB -1.170 37.289 38.487 -0.046 0.000 1.028 134 N HN 1.076 nan 8.380 nan 0.000 0.554 135 G N -0.321 108.555 108.800 0.128 0.000 2.143 135 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 135 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 135 G C -0.195 174.876 174.900 0.286 0.000 0.981 135 G CA 0.778 45.966 45.100 0.146 0.000 0.665 135 G HN 0.807 nan 8.290 nan 0.000 0.528 136 Q N -0.213 119.786 119.800 0.330 0.000 2.304 136 Q HA 0.669 5.009 4.340 -0.000 0.000 0.270 136 Q C -0.225 175.839 176.000 0.106 0.000 1.035 136 Q CA -0.899 55.069 55.803 0.275 0.000 0.781 136 Q CB 2.046 30.857 28.738 0.121 0.000 1.261 136 Q HN 0.278 nan 8.270 nan 0.000 0.444 137 E N 2.074 122.178 120.200 -0.160 0.000 2.696 137 E HA -0.156 4.194 4.350 -0.000 0.000 0.270 137 E C -0.788 175.629 176.600 -0.306 0.000 0.958 137 E CA 0.806 56.785 56.400 -0.702 0.000 0.964 137 E CB 0.600 30.043 29.700 -0.429 0.000 0.948 137 E HN 0.424 nan 8.360 nan 0.000 0.472 138 E N 3.889 123.916 120.200 -0.290 0.000 2.129 138 E HA 0.116 4.466 4.350 -0.000 0.000 0.268 138 E C -0.069 176.482 176.600 -0.081 0.000 0.900 138 E CA -0.623 55.720 56.400 -0.095 0.000 0.755 138 E CB 1.485 31.183 29.700 -0.003 0.000 1.117 138 E HN 0.450 nan 8.360 nan 0.000 0.410 139 K N 0.979 121.344 120.400 -0.058 0.000 2.108 139 K HA 0.185 4.505 4.320 -0.000 0.000 0.204 139 K C 0.942 177.525 176.600 -0.028 0.000 1.036 139 K CA 0.332 56.594 56.287 -0.042 0.000 0.965 139 K CB -0.185 32.294 32.500 -0.035 0.000 0.804 139 K HN 0.452 nan 8.250 nan 0.000 0.454 140 A N -0.204 122.599 122.820 -0.028 0.000 2.296 140 A HA 0.474 4.794 4.320 -0.000 0.000 0.264 140 A C 1.150 178.708 177.584 -0.044 0.000 1.097 140 A CA 0.601 52.620 52.037 -0.029 0.000 0.811 140 A CB -0.244 18.742 19.000 -0.024 0.000 1.072 140 A HN 0.536 nan 8.150 nan 0.000 0.495 141 G N -1.298 107.472 108.800 -0.051 0.000 2.284 141 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.261 141 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.261 141 G C 0.348 175.192 174.900 -0.092 0.000 0.997 141 G CA 0.402 45.454 45.100 -0.079 0.000 0.621 141 G HN 1.495 nan 8.290 nan 0.000 0.534 142 V N 0.801 120.683 119.914 -0.054 0.000 2.614 142 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 142 V C 0.522 176.617 176.094 0.002 0.000 1.049 142 V CA -0.254 62.039 62.300 -0.012 0.000 1.038 142 V CB 1.694 33.551 31.823 0.057 0.000 0.980 142 V HN 0.433 nan 8.190 nan 0.000 0.481 143 V N 3.628 123.553 119.914 0.018 0.000 2.567 143 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 143 V C -0.171 175.948 176.094 0.041 0.000 1.047 143 V CA -0.228 62.081 62.300 0.016 0.000 0.880 143 V CB 2.017 33.833 31.823 -0.011 0.000 1.009 143 V HN 0.924 nan 8.190 nan 0.000 0.429 144 S N 2.526 118.251 115.700 0.043 0.000 2.593 144 S HA 0.414 4.884 4.470 -0.000 0.000 0.297 144 S C 1.039 175.664 174.600 0.042 0.000 1.112 144 S CA 0.344 58.574 58.200 0.051 0.000 1.043 144 S CB 1.971 65.203 63.200 0.052 0.000 1.054 144 S HN 0.863 nan 8.310 nan 0.000 0.516 145 T N 2.371 116.955 114.554 0.050 0.000 3.067 145 T HA 0.404 4.754 4.350 -0.000 0.000 0.257 145 T C 0.783 175.514 174.700 0.052 0.000 1.105 145 T CA 1.259 63.387 62.100 0.047 0.000 1.104 145 T CB -1.126 67.774 68.868 0.053 0.000 0.925 145 T HN 1.595 nan 8.240 nan 0.000 0.498 146 G N 0.908 109.745 108.800 0.061 0.000 2.690 146 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 146 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 146 G C -0.912 174.046 174.900 0.097 0.000 1.277 146 G CA -0.491 44.649 45.100 0.067 0.000 0.799 146 G HN 0.519 nan 8.290 nan 0.000 0.613 147 L N 1.466 122.758 121.223 0.114 0.000 2.477 147 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 147 L C 0.502 177.471 176.870 0.165 0.000 1.157 147 L CA -0.356 54.589 54.840 0.174 0.000 0.889 147 L CB 0.226 42.386 42.059 0.168 0.000 1.158 147 L HN 0.476 nan 8.230 nan 0.000 0.473 148 I N 5.221 125.889 120.570 0.163 0.000 2.339 148 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 148 I C 0.051 176.143 176.117 -0.043 0.000 0.994 148 I CA -0.300 61.037 61.300 0.061 0.000 1.191 148 I CB 1.194 39.213 38.000 0.033 0.000 1.343 148 I HN 0.672 nan 8.210 nan 0.000 0.458 149 Q N 5.678 125.360 119.800 -0.196 0.000 2.322 149 Q HA 0.255 4.595 4.340 -0.000 0.000 0.256 149 Q C 0.386 176.111 176.000 -0.458 0.000 0.960 149 Q CA -0.367 55.033 55.803 -0.671 0.000 0.934 149 Q CB 0.904 29.311 28.738 -0.552 0.000 1.200 149 Q HN 0.432 nan 8.270 nan 0.000 0.435 150 N N 3.105 121.517 118.700 -0.480 0.000 2.515 150 N HA 0.008 4.748 4.740 -0.000 0.000 0.185 150 N C 0.846 176.228 175.510 -0.213 0.000 1.109 150 N CA 0.939 53.833 53.050 -0.259 0.000 0.903 150 N CB 0.435 38.813 38.487 -0.181 0.000 0.969 150 N HN 0.926 nan 8.380 nan 0.000 0.450 151 G N 1.711 110.339 108.800 -0.288 0.000 2.179 151 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 151 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 151 G C 0.094 174.925 174.900 -0.115 0.000 0.977 151 G CA 0.602 45.581 45.100 -0.201 0.000 0.641 151 G HN 0.553 nan 8.290 nan 0.000 0.533 152 D N -1.752 118.598 120.400 -0.084 0.000 2.623 152 D HA 0.253 4.893 4.640 -0.000 0.000 0.252 152 D C 0.596 177.033 176.300 0.229 0.000 1.294 152 D CA -0.807 53.241 54.000 0.080 0.000 0.824 152 D CB -0.816 40.011 40.800 0.044 0.000 1.070 152 D HN 0.656 nan 8.370 nan 0.000 0.487 153 W N -0.118 121.120 121.300 -0.103 0.000 4.301 153 W HA -0.194 4.466 4.660 -0.000 0.000 0.360 153 W C -0.390 176.191 176.519 0.104 0.000 1.371 153 W CA 0.405 57.721 57.345 -0.049 0.000 0.781 153 W CB -2.499 26.831 29.460 -0.216 0.000 2.488 153 W HN 0.024 nan 8.180 nan 0.000 1.350 154 T N -0.110 114.496 114.554 0.086 0.000 2.900 154 T HA 0.737 5.087 4.350 -0.000 0.000 0.303 154 T C -0.759 173.778 174.700 -0.272 0.000 1.142 154 T CA -0.505 61.643 62.100 0.080 0.000 1.007 154 T CB 1.782 70.669 68.868 0.032 0.000 1.156 154 T HN -0.168 nan 8.240 nan 0.000 0.490 155 F N 1.242 120.918 119.950 -0.458 0.000 2.640 155 F HA 0.725 5.252 4.527 -0.000 0.000 0.324 155 F C 0.000 175.422 175.800 -0.631 0.000 1.077 155 F CA -0.780 56.828 58.000 -0.652 0.000 0.965 155 F CB 2.046 40.450 39.000 -0.994 0.000 1.351 155 F HN 0.555 nan 8.300 nan 0.000 0.487 156 Q N -0.497 119.280 119.800 -0.037 0.000 2.575 156 Q HA 0.745 5.085 4.340 -0.000 0.000 0.290 156 Q C -1.652 174.521 176.000 0.287 0.000 0.963 156 Q CA -0.996 54.947 55.803 0.232 0.000 0.783 156 Q CB 2.736 31.551 28.738 0.130 0.000 1.467 156 Q HN 0.679 nan 8.270 nan 0.000 0.402 157 T N 0.365 115.093 114.554 0.289 0.000 2.893 157 T HA 0.511 4.861 4.350 -0.000 0.000 0.337 157 T C -2.029 172.747 174.700 0.127 0.000 1.587 157 T CA -0.584 61.631 62.100 0.193 0.000 1.066 157 T CB 1.310 70.304 68.868 0.210 0.000 1.414 157 T HN 0.573 nan 8.240 nan 0.000 0.488 158 L N 3.188 124.465 121.223 0.090 0.000 2.362 158 L HA 0.804 5.144 4.340 -0.000 0.000 0.275 158 L C -0.889 176.017 176.870 0.059 0.000 0.998 158 L CA -1.141 53.736 54.840 0.062 0.000 0.820 158 L CB 2.257 44.352 42.059 0.060 0.000 1.270 158 L HN 0.418 nan 8.230 nan 0.000 0.415 159 V N 3.776 123.730 119.914 0.067 0.000 2.357 159 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 159 V C 0.079 176.356 176.094 0.305 0.000 1.015 159 V CA -0.413 61.970 62.300 0.138 0.000 0.827 159 V CB 1.491 33.370 31.823 0.092 0.000 1.018 159 V HN 0.689 nan 8.190 nan 0.000 0.432 160 M N 4.794 124.493 119.600 0.165 0.000 2.247 160 M HA 0.557 5.037 4.480 -0.000 0.000 0.326 160 M C -0.614 175.634 176.300 -0.086 0.000 1.134 160 M CA -0.179 55.153 55.300 0.053 0.000 1.136 160 M CB 1.030 33.599 32.600 -0.052 0.000 1.454 160 M HN 0.492 nan 8.290 nan 0.000 0.467 161 L N 1.668 122.627 121.223 -0.440 0.000 2.518 161 L HA 0.470 4.810 4.340 -0.000 0.000 0.262 161 L C -1.004 175.532 176.870 -0.557 0.000 0.982 161 L CA -0.443 53.972 54.840 -0.708 0.000 0.873 161 L CB 1.140 42.208 42.059 -1.653 0.000 1.198 161 L HN 0.643 nan 8.230 nan 0.000 0.427 162 E N 2.519 122.518 120.200 -0.336 0.000 2.376 162 E HA 0.539 4.889 4.350 -0.000 0.000 0.266 162 E C -0.441 176.000 176.600 -0.265 0.000 1.009 162 E CA 0.524 56.780 56.400 -0.240 0.000 0.902 162 E CB 0.657 30.273 29.700 -0.140 0.000 0.972 162 E HN 0.705 nan 8.360 nan 0.000 0.439 163 T N -0.016 114.383 114.554 -0.258 0.000 2.868 163 T HA 0.542 4.892 4.350 -0.000 0.000 0.306 163 T C -0.919 173.666 174.700 -0.192 0.000 1.224 163 T CA -0.982 60.949 62.100 -0.281 0.000 1.012 163 T CB 1.152 69.632 68.868 -0.647 0.000 1.221 163 T HN 0.088 nan 8.240 nan 0.000 0.499 164 V N 2.761 122.579 119.914 -0.160 0.000 2.239 164 V HA 0.407 4.527 4.120 -0.000 0.000 0.267 164 V C -2.129 173.953 176.094 -0.019 0.000 1.056 164 V CA -1.658 60.522 62.300 -0.201 0.000 0.830 164 V CB 0.189 31.859 31.823 -0.254 0.000 1.090 164 V HN 0.838 nan 8.190 nan 0.000 0.459 165 P HA 0.239 nan 4.420 nan 0.000 0.267 165 P C -0.519 176.859 177.300 0.130 0.000 1.205 165 P CA -0.058 63.152 63.100 0.183 0.000 0.765 165 P CB 0.920 32.731 31.700 0.184 0.000 0.828 166 R N 1.621 122.209 120.500 0.147 0.000 2.451 166 R HA 0.283 4.623 4.340 -0.000 0.000 0.307 166 R C 0.039 176.377 176.300 0.064 0.000 0.965 166 R CA -0.734 55.410 56.100 0.073 0.000 0.865 166 R CB 1.493 31.818 30.300 0.041 0.000 1.174 166 R HN 0.487 nan 8.270 nan 0.000 0.455 167 S N 1.490 117.220 115.700 0.050 0.000 2.953 167 S HA -0.011 4.459 4.470 -0.000 0.000 0.348 167 S C 1.370 175.973 174.600 0.006 0.000 1.215 167 S CA 1.756 59.973 58.200 0.029 0.000 1.019 167 S CB -0.009 63.201 63.200 0.016 0.000 0.726 167 S HN 0.932 nan 8.310 nan 0.000 0.503 168 G N 3.656 112.451 108.800 -0.009 0.000 2.254 168 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.225 168 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.225 168 G C -0.134 174.737 174.900 -0.048 0.000 1.003 168 G CA 0.147 45.229 45.100 -0.029 0.000 0.622 168 G HN 0.753 nan 8.290 nan 0.000 0.507 169 E N 0.064 120.232 120.200 -0.054 0.000 2.398 169 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 169 E C -0.248 176.252 176.600 -0.168 0.000 1.046 169 E CA 0.138 56.442 56.400 -0.160 0.000 0.908 169 E CB 1.718 31.267 29.700 -0.251 0.000 0.963 169 E HN 0.169 nan 8.360 nan 0.000 0.431 170 V N 3.847 123.623 119.914 -0.230 0.000 2.325 170 V HA 0.132 4.252 4.120 -0.000 0.000 0.280 170 V C -1.234 174.824 176.094 -0.059 0.000 1.016 170 V CA -0.717 61.534 62.300 -0.081 0.000 0.818 170 V CB -0.092 31.716 31.823 -0.024 0.000 1.019 170 V HN 0.538 nan 8.190 nan 0.000 0.434 171 Y N 2.299 122.767 120.300 0.279 0.000 2.425 171 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 171 Y C 1.115 177.336 175.900 0.534 0.000 0.976 171 Y CA -0.182 58.144 58.100 0.377 0.000 1.190 171 Y CB 1.102 39.741 38.460 0.297 0.000 1.136 171 Y HN 0.487 nan 8.280 nan 0.000 0.517 172 T N 3.231 118.149 114.554 0.607 0.000 2.795 172 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 172 T C -0.656 174.218 174.700 0.290 0.000 0.980 172 T CA -0.547 61.792 62.100 0.399 0.000 1.012 172 T CB 0.771 69.753 68.868 0.190 0.000 0.936 172 T HN 0.740 nan 8.240 nan 0.000 0.457 173 c N 4.855 123.359 118.600 -0.160 0.000 2.273 173 c HA 0.588 5.158 4.570 -0.000 0.000 0.328 173 c C 0.049 173.965 174.090 -0.290 0.000 1.275 173 c CA -0.463 55.459 56.329 -0.677 0.000 1.704 173 c CB -0.456 41.429 42.510 -1.043 0.000 2.326 173 c HN 0.960 nan 8.230 nan 0.000 0.517 174 Q N 4.570 124.264 119.800 -0.176 0.000 2.316 174 Q HA 0.726 5.066 4.340 -0.000 0.000 0.264 174 Q C -1.677 174.252 176.000 -0.119 0.000 0.987 174 Q CA -0.488 55.247 55.803 -0.115 0.000 0.852 174 Q CB 1.728 30.421 28.738 -0.075 0.000 1.287 174 Q HN 0.690 nan 8.270 nan 0.000 0.448 175 V N 3.977 123.813 119.914 -0.130 0.000 2.483 175 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 175 V C -0.851 175.187 176.094 -0.092 0.000 1.027 175 V CA -0.711 61.508 62.300 -0.136 0.000 0.855 175 V CB 1.751 33.456 31.823 -0.196 0.000 0.995 175 V HN 0.831 nan 8.190 nan 0.000 0.424 176 E N 4.198 124.360 120.200 -0.064 0.000 2.171 176 E HA 0.575 4.925 4.350 -0.000 0.000 0.271 176 E C -1.147 175.457 176.600 0.007 0.000 0.916 176 E CA -0.611 55.771 56.400 -0.030 0.000 0.774 176 E CB 2.413 32.097 29.700 -0.027 0.000 1.128 176 E HN 0.729 nan 8.360 nan 0.000 0.403 177 H N 2.987 121.995 119.070 -0.103 0.000 3.085 177 H HA 0.151 4.707 4.556 -0.000 0.000 0.356 177 H C -2.397 172.900 175.328 -0.052 0.000 1.178 177 H CA -1.792 54.196 56.048 -0.101 0.000 1.214 177 H CB 2.356 32.024 29.762 -0.158 0.000 1.881 177 H HN 0.152 nan 8.280 nan 0.000 0.538 178 P HA -0.200 nan 4.420 nan 0.000 0.218 178 P C 1.335 178.606 177.300 -0.047 0.000 1.147 178 P CA 2.240 65.180 63.100 -0.267 0.000 0.827 178 P CB 0.158 31.636 31.700 -0.371 0.000 0.778 179 S N -1.870 113.934 115.700 0.174 0.000 2.481 179 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 179 S C 0.775 175.453 174.600 0.130 0.000 0.996 179 S CA 0.479 58.819 58.200 0.234 0.000 0.942 179 S CB -1.082 62.334 63.200 0.361 0.000 0.768 179 S HN 0.098 nan 8.310 nan 0.000 0.520 180 V N -1.071 118.903 119.914 0.101 0.000 2.760 180 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 180 V C 1.104 177.209 176.094 0.019 0.000 1.077 180 V CA -0.358 61.971 62.300 0.048 0.000 0.910 180 V CB 1.016 32.860 31.823 0.036 0.000 1.008 180 V HN 0.274 nan 8.190 nan 0.000 0.424 181 T N 1.041 115.600 114.554 0.009 0.000 2.674 181 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 181 T C 0.924 175.618 174.700 -0.010 0.000 1.039 181 T CA 1.478 63.576 62.100 -0.002 0.000 1.150 181 T CB -0.491 68.376 68.868 -0.002 0.000 0.864 181 T HN 1.423 nan 8.240 nan 0.000 0.427 182 S N 2.705 118.397 115.700 -0.013 0.000 2.549 182 S HA 0.621 5.091 4.470 -0.000 0.000 0.297 182 S C -2.743 171.839 174.600 -0.030 0.000 1.115 182 S CA -1.804 56.382 58.200 -0.024 0.000 1.059 182 S CB 1.425 64.610 63.200 -0.026 0.000 1.046 182 S HN 0.356 nan 8.310 nan 0.000 0.506 183 P HA 0.125 nan 4.420 nan 0.000 0.267 183 P C -0.925 176.336 177.300 -0.064 0.000 1.201 183 P CA -0.297 62.768 63.100 -0.058 0.000 0.775 183 P CB 0.431 32.084 31.700 -0.080 0.000 0.854 184 L N 1.902 123.081 121.223 -0.073 0.000 2.289 184 L HA 0.436 4.775 4.340 -0.000 0.000 0.285 184 L C 0.958 177.772 176.870 -0.093 0.000 1.049 184 L CA -0.287 54.509 54.840 -0.074 0.000 0.804 184 L CB 1.467 43.478 42.059 -0.081 0.000 1.195 184 L HN 0.499 nan 8.230 nan 0.000 0.428 185 T N 0.154 114.662 114.554 -0.077 0.000 2.876 185 T HA 0.758 5.108 4.350 -0.000 0.000 0.289 185 T C -0.699 173.975 174.700 -0.043 0.000 1.014 185 T CA -0.757 61.295 62.100 -0.079 0.000 0.986 185 T CB 2.069 70.888 68.868 -0.082 0.000 1.021 185 T HN 0.182 nan 8.240 nan 0.000 0.458 186 V N 2.679 122.574 119.914 -0.032 0.000 2.567 186 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 186 V C -0.487 175.667 176.094 0.101 0.000 1.047 186 V CA -0.850 61.466 62.300 0.027 0.000 0.880 186 V CB 1.663 33.496 31.823 0.017 0.000 1.009 186 V HN 1.019 nan 8.190 nan 0.000 0.429 187 E N 4.135 124.420 120.200 0.143 0.000 2.242 187 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 187 E C -1.109 175.690 176.600 0.332 0.000 1.002 187 E CA -0.637 55.900 56.400 0.229 0.000 0.841 187 E CB 2.410 32.191 29.700 0.134 0.000 1.109 187 E HN 0.714 nan 8.360 nan 0.000 0.394 188 W N 3.508 124.958 121.300 0.250 0.000 2.417 188 W HA 0.272 4.932 4.660 -0.000 0.000 0.315 188 W C -1.080 175.564 176.519 0.208 0.000 1.045 188 W CA -0.846 56.641 57.345 0.237 0.000 1.221 188 W CB 1.171 30.805 29.460 0.291 0.000 1.309 188 W HN 0.380 nan 8.180 nan 0.000 0.453 189 R N 4.590 124.760 120.500 -0.550 0.000 2.198 189 R HA 0.436 4.776 4.340 -0.000 0.000 0.339 189 R C 0.452 176.445 176.300 -0.511 0.000 1.020 189 R CA -0.226 55.649 56.100 -0.376 0.000 0.864 189 R CB 0.950 31.084 30.300 -0.277 0.000 1.105 189 R HN 0.527 nan 8.270 nan 0.000 0.463 190 A N 0.000 122.746 122.820 -0.123 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 52.075 52.037 0.063 0.000 0.836 190 A CB 0.000 19.155 19.000 0.258 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486