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 2vd1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.089 177.300 -0.352 0.000 1.155 2 P CA 0.000 62.932 63.100 -0.280 0.000 0.800 2 P CB 0.000 31.401 31.700 -0.499 0.000 0.726 3 N N 0.864 119.377 118.700 -0.311 0.000 2.414 3 N HA 0.305 5.047 4.740 0.003 0.000 0.256 3 N C -1.250 174.117 175.510 -0.239 0.000 1.029 3 N CA -0.101 52.833 53.050 -0.193 0.000 0.948 3 N CB 0.455 38.887 38.487 -0.092 0.000 1.102 3 N HN 0.247 nan 8.380 nan 0.000 0.496 4 Y N 2.050 122.376 120.300 0.044 0.000 2.352 4 Y HA 0.317 4.868 4.550 0.003 0.000 0.339 4 Y C 0.178 176.117 175.900 0.066 0.000 0.992 4 Y CA -0.727 57.418 58.100 0.074 0.000 1.100 4 Y CB 1.591 40.084 38.460 0.055 0.000 1.192 4 Y HN 0.332 nan 8.280 nan 0.000 0.458 5 K N 4.161 124.727 120.400 0.276 0.000 2.579 5 K HA 0.486 4.808 4.320 0.003 0.000 0.250 5 K C -2.045 174.708 176.600 0.256 0.000 0.952 5 K CA -0.814 55.603 56.287 0.217 0.000 0.857 5 K CB 1.103 33.681 32.500 0.129 0.000 1.123 5 K HN 0.653 nan 8.250 nan 0.000 0.433 6 L N 3.482 124.890 121.223 0.309 0.000 2.289 6 L HA 0.469 4.810 4.340 0.003 0.000 0.285 6 L C -1.062 175.968 176.870 0.267 0.000 1.049 6 L CA 0.482 55.497 54.840 0.291 0.000 0.804 6 L CB 1.725 43.995 42.059 0.352 0.000 1.195 6 L HN 0.605 nan 8.230 nan 0.000 0.428 7 T N 5.184 119.870 114.554 0.220 0.000 2.812 7 T HA 0.562 4.913 4.350 0.003 0.000 0.282 7 T C -1.444 173.337 174.700 0.135 0.000 0.990 7 T CA -0.192 62.030 62.100 0.202 0.000 0.960 7 T CB 0.940 69.944 68.868 0.227 0.000 0.948 7 T HN 0.544 nan 8.240 nan 0.000 0.438 8 Y N 1.803 122.010 120.300 -0.155 0.000 2.853 8 Y HA 0.610 5.161 4.550 0.002 0.000 0.326 8 Y C -1.559 174.102 175.900 -0.398 0.000 1.384 8 Y CA -2.086 55.807 58.100 -0.345 0.000 1.077 8 Y CB 0.759 39.122 38.460 -0.163 0.000 1.395 8 Y HN 0.545 nan 8.280 nan 0.000 0.451 9 F N 1.212 120.663 119.950 -0.830 0.000 2.390 9 F HA 0.197 4.726 4.527 0.002 0.000 0.307 9 F C 0.874 176.549 175.800 -0.208 0.000 1.227 9 F CA -0.328 57.351 58.000 -0.534 0.000 1.179 9 F CB 0.101 38.707 39.000 -0.656 0.000 1.280 9 F HN 0.424 nan 8.300 nan 0.000 0.548 10 N N 2.199 120.944 118.700 0.074 0.000 2.671 10 N HA 0.215 4.957 4.740 0.003 0.000 0.274 10 N C -1.133 174.429 175.510 0.087 0.000 1.188 10 N CA 0.172 53.263 53.050 0.068 0.000 1.065 10 N CB -0.311 38.192 38.487 0.027 0.000 1.415 10 N HN 0.643 nan 8.380 nan 0.000 0.511 11 M N 1.736 121.441 119.600 0.174 0.000 2.562 11 M HA 0.277 4.759 4.480 0.003 0.000 0.281 11 M C -0.119 176.344 176.300 0.273 0.000 1.195 11 M CA -0.739 54.673 55.300 0.186 0.000 0.888 11 M CB 1.304 34.001 32.600 0.161 0.000 1.731 11 M HN 0.185 nan 8.290 nan 0.000 0.493 12 R N 1.663 122.264 120.500 0.168 0.000 2.070 12 R HA 0.162 4.503 4.340 0.003 0.000 0.227 12 R C 1.284 177.640 176.300 0.092 0.000 1.147 12 R CA 1.723 57.905 56.100 0.137 0.000 0.924 12 R CB -0.812 29.527 30.300 0.065 0.000 0.827 12 R HN 1.026 nan 8.270 nan 0.000 0.431 13 G N 0.988 109.820 108.800 0.053 0.000 2.660 13 G HA2 -0.407 3.555 3.960 0.003 0.000 0.338 13 G HA3 -0.407 3.555 3.960 0.003 0.000 0.338 13 G C 0.579 175.392 174.900 -0.145 0.000 1.336 13 G CA 1.003 46.104 45.100 0.002 0.000 0.990 13 G HN 0.424 nan 8.290 nan 0.000 0.537 14 R N 0.834 121.177 120.500 -0.263 0.000 2.299 14 R HA 0.316 4.658 4.340 0.003 0.000 0.197 14 R C 2.779 178.773 176.300 -0.510 0.000 0.971 14 R CA 0.988 56.904 56.100 -0.306 0.000 1.030 14 R CB -0.162 30.038 30.300 -0.167 0.000 0.932 14 R HN 0.508 nan 8.270 nan 0.000 0.477 15 A N 0.823 123.117 122.820 -0.876 0.000 2.030 15 A HA -0.082 4.240 4.320 0.003 0.000 0.215 15 A C 1.880 179.319 177.584 -0.243 0.000 1.164 15 A CA 0.626 52.312 52.037 -0.584 0.000 0.697 15 A CB 0.014 18.641 19.000 -0.621 0.000 0.827 15 A HN 0.102 nan 8.150 nan 0.000 0.457 16 E N 0.184 120.290 120.200 -0.156 0.000 2.118 16 E HA -0.202 4.150 4.350 0.003 0.000 0.195 16 E C 1.585 178.086 176.600 -0.164 0.000 0.992 16 E CA 1.312 57.682 56.400 -0.050 0.000 0.804 16 E CB -0.371 29.306 29.700 -0.038 0.000 0.741 16 E HN 0.523 nan 8.360 nan 0.000 0.458 17 I N 0.188 120.670 120.570 -0.146 0.000 2.208 17 I HA -0.226 3.946 4.170 0.003 0.000 0.245 17 I C 1.927 177.968 176.117 -0.125 0.000 1.097 17 I CA 1.317 62.572 61.300 -0.075 0.000 1.363 17 I CB -0.188 37.895 38.000 0.138 0.000 1.051 17 I HN 0.194 nan 8.210 nan 0.000 0.413 18 I N 0.157 120.584 120.570 -0.238 0.000 2.226 18 I HA -0.296 3.876 4.170 0.003 0.000 0.245 18 I C 2.588 178.432 176.117 -0.456 0.000 1.100 18 I CA 1.268 62.306 61.300 -0.438 0.000 1.374 18 I CB -0.533 37.208 38.000 -0.432 0.000 1.057 18 I HN 0.178 nan 8.210 nan 0.000 0.413 19 R N -0.250 120.094 120.500 -0.260 0.000 2.091 19 R HA -0.204 4.138 4.340 0.003 0.000 0.238 19 R C 2.356 178.433 176.300 -0.373 0.000 1.136 19 R CA 1.553 57.454 56.100 -0.331 0.000 0.959 19 R CB -0.550 29.575 30.300 -0.292 0.000 0.856 19 R HN 0.291 nan 8.270 nan 0.000 0.437 20 Y N 0.986 121.051 120.300 -0.392 0.000 2.181 20 Y HA -0.123 4.429 4.550 0.004 0.000 0.288 20 Y C 2.209 178.058 175.900 -0.085 0.000 1.146 20 Y CA 0.580 58.499 58.100 -0.301 0.000 1.164 20 Y CB -0.435 37.847 38.460 -0.298 0.000 0.982 20 Y HN -0.013 nan 8.280 nan 0.000 0.515 21 I N -1.647 118.986 120.570 0.104 0.000 2.179 21 I HA -0.333 3.839 4.170 0.003 0.000 0.242 21 I C 2.023 178.111 176.117 -0.049 0.000 1.088 21 I CA 1.248 62.567 61.300 0.031 0.000 1.357 21 I CB -0.550 37.282 38.000 -0.280 0.000 1.051 21 I HN 0.027 nan 8.210 nan 0.000 0.409 22 F N 1.202 121.006 119.950 -0.242 0.000 2.069 22 F HA -0.256 4.273 4.527 0.003 0.000 0.298 22 F C 2.660 178.401 175.800 -0.098 0.000 1.113 22 F CA 1.427 59.260 58.000 -0.279 0.000 1.214 22 F CB -1.243 37.395 39.000 -0.603 0.000 0.978 22 F HN 0.019 nan 8.300 nan 0.000 0.474 23 A N -0.849 122.020 122.820 0.081 0.000 1.865 23 A HA -0.307 4.015 4.320 0.003 0.000 0.217 23 A C 2.170 179.820 177.584 0.110 0.000 1.191 23 A CA 1.929 53.999 52.037 0.056 0.000 0.623 23 A CB -1.683 17.272 19.000 -0.074 0.000 0.826 23 A HN 0.496 nan 8.150 nan 0.000 0.444 24 Y N 0.261 120.589 120.300 0.047 0.000 2.224 24 Y HA -0.070 4.482 4.550 0.003 0.000 0.289 24 Y C 1.738 177.685 175.900 0.079 0.000 1.146 24 Y CA 1.835 60.000 58.100 0.109 0.000 1.182 24 Y CB -0.114 38.526 38.460 0.301 0.000 0.983 24 Y HN 0.199 nan 8.280 nan 0.000 0.524 25 L N 0.222 121.549 121.223 0.173 0.000 2.591 25 L HA 0.019 4.361 4.340 0.003 0.000 0.228 25 L C 0.361 177.246 176.870 0.024 0.000 1.133 25 L CA 0.781 55.660 54.840 0.065 0.000 0.880 25 L CB -0.409 41.697 42.059 0.077 0.000 1.033 25 L HN 0.170 nan 8.230 nan 0.000 0.450 26 D N 1.245 121.666 120.400 0.034 0.000 2.699 26 D HA -0.225 4.416 4.640 0.003 0.000 0.239 26 D C -0.329 176.016 176.300 0.075 0.000 1.136 26 D CA 0.601 54.625 54.000 0.039 0.000 0.668 26 D CB -0.994 39.803 40.800 -0.005 0.000 1.060 26 D HN 0.250 nan 8.370 nan 0.000 0.429 27 I N 1.351 121.999 120.570 0.129 0.000 2.354 27 I HA 0.178 4.349 4.170 0.003 0.000 0.292 27 I C 0.684 176.879 176.117 0.131 0.000 0.989 27 I CA -0.942 60.455 61.300 0.161 0.000 1.188 27 I CB 1.432 39.575 38.000 0.239 0.000 1.342 27 I HN -0.072 nan 8.210 nan 0.000 0.457 28 Q N 6.231 126.094 119.800 0.105 0.000 2.293 28 Q HA 0.375 4.716 4.340 0.003 0.000 0.251 28 Q C -1.087 174.931 176.000 0.029 0.000 0.930 28 Q CA -0.135 55.696 55.803 0.047 0.000 0.893 28 Q CB 1.632 30.383 28.738 0.022 0.000 1.215 28 Q HN 0.587 nan 8.270 nan 0.000 0.425 29 Y N -2.671 117.443 120.300 -0.310 0.000 2.641 29 Y HA 0.396 4.948 4.550 0.003 0.000 0.333 29 Y C -1.041 174.737 175.900 -0.203 0.000 1.174 29 Y CA -1.344 56.538 58.100 -0.363 0.000 1.057 29 Y CB 1.026 38.857 38.460 -1.049 0.000 1.322 29 Y HN 0.577 nan 8.280 nan 0.000 0.457 30 E N 1.565 121.686 120.200 -0.132 0.000 2.229 30 E HA 0.161 4.513 4.350 0.003 0.000 0.283 30 E C -1.255 175.310 176.600 -0.059 0.000 1.030 30 E CA -0.483 55.832 56.400 -0.141 0.000 0.836 30 E CB 0.732 30.431 29.700 -0.003 0.000 1.068 30 E HN 0.686 nan 8.360 nan 0.000 0.401 31 D N 3.995 124.288 120.400 -0.178 0.000 2.564 31 D HA 0.004 4.646 4.640 0.003 0.000 0.226 31 D C -0.830 175.565 176.300 0.158 0.000 1.149 31 D CA -0.224 53.817 54.000 0.067 0.000 0.994 31 D CB -0.146 40.666 40.800 0.019 0.000 1.029 31 D HN 0.448 nan 8.370 nan 0.000 0.517 32 H N 3.514 122.649 119.070 0.108 0.000 2.878 32 H HA 0.269 4.827 4.556 0.003 0.000 0.290 32 H C -0.355 175.039 175.328 0.109 0.000 1.065 32 H CA -0.198 55.905 56.048 0.091 0.000 1.477 32 H CB 0.516 30.325 29.762 0.080 0.000 1.484 32 H HN 0.246 nan 8.280 nan 0.000 0.504 33 R N 5.829 126.107 120.500 -0.370 0.000 2.445 33 R HA 0.346 4.688 4.340 0.003 0.000 0.308 33 R C -0.070 175.949 176.300 -0.469 0.000 0.961 33 R CA -0.720 55.208 56.100 -0.287 0.000 0.862 33 R CB 1.665 31.931 30.300 -0.056 0.000 1.144 33 R HN 0.585 nan 8.270 nan 0.000 0.447 34 I N -1.631 118.748 120.570 -0.318 0.000 2.750 34 I HA 0.530 4.702 4.170 0.003 0.000 0.308 34 I C -0.437 175.694 176.117 0.025 0.000 1.016 34 I CA -0.986 60.230 61.300 -0.141 0.000 1.098 34 I CB 2.004 39.991 38.000 -0.022 0.000 1.279 34 I HN 0.474 nan 8.210 nan 0.000 0.454 35 E N 2.581 122.825 120.200 0.074 0.000 2.250 35 E HA 0.210 4.562 4.350 0.003 0.000 0.265 35 E C 0.172 176.861 176.600 0.149 0.000 1.033 35 E CA -0.758 55.693 56.400 0.085 0.000 0.888 35 E CB 0.995 30.730 29.700 0.058 0.000 1.151 35 E HN 0.527 nan 8.360 nan 0.000 0.412 36 Q N 0.543 120.404 119.800 0.101 0.000 2.197 36 Q HA -0.282 4.059 4.340 0.003 0.000 0.211 36 Q C 2.000 178.131 176.000 0.218 0.000 0.993 36 Q CA 1.957 57.850 55.803 0.149 0.000 0.883 36 Q CB -0.649 28.115 28.738 0.043 0.000 0.916 36 Q HN 0.683 nan 8.270 nan 0.000 0.418 37 A N 1.484 124.393 122.820 0.148 0.000 2.019 37 A HA -0.164 4.158 4.320 0.003 0.000 0.219 37 A C 1.437 179.117 177.584 0.160 0.000 1.164 37 A CA 1.600 53.715 52.037 0.131 0.000 0.644 37 A CB -0.178 18.875 19.000 0.089 0.000 0.805 37 A HN 0.209 nan 8.150 nan 0.000 0.449 38 D N -1.981 118.539 120.400 0.200 0.000 2.340 38 D HA -0.042 4.600 4.640 0.003 0.000 0.220 38 D C 1.350 177.840 176.300 0.317 0.000 1.039 38 D CA -0.101 54.029 54.000 0.216 0.000 0.866 38 D CB -0.258 40.670 40.800 0.213 0.000 0.913 38 D HN 0.788 nan 8.370 nan 0.000 0.523 39 W N 1.717 123.079 121.300 0.103 0.000 2.418 39 W HA -0.075 4.586 4.660 0.002 0.000 0.319 39 W C -1.140 175.428 176.519 0.080 0.000 1.183 39 W CA 0.347 57.761 57.345 0.115 0.000 1.327 39 W CB -0.825 28.761 29.460 0.211 0.000 1.163 39 W HN -0.061 nan 8.180 nan 0.000 0.479 40 P HA -0.252 nan 4.420 nan 0.000 0.217 40 P C 1.474 178.669 177.300 -0.175 0.000 1.151 40 P CA 2.077 65.040 63.100 -0.230 0.000 0.849 40 P CB -0.330 31.321 31.700 -0.082 0.000 0.787 41 E N -0.367 119.801 120.200 -0.052 0.000 2.031 41 E HA -0.147 4.205 4.350 0.003 0.000 0.193 41 E C 1.989 178.568 176.600 -0.035 0.000 0.994 41 E CA 1.284 57.671 56.400 -0.021 0.000 0.800 41 E CB -0.710 29.013 29.700 0.038 0.000 0.752 41 E HN 0.230 nan 8.360 nan 0.000 0.447 42 I N 0.466 121.044 120.570 0.012 0.000 2.406 42 I HA -0.188 3.984 4.170 0.003 0.000 0.249 42 I C 2.662 178.721 176.117 -0.096 0.000 1.122 42 I CA 0.678 62.011 61.300 0.054 0.000 1.431 42 I CB -0.214 37.940 38.000 0.257 0.000 1.087 42 I HN 0.063 nan 8.210 nan 0.000 0.424 43 K N 1.289 121.416 120.400 -0.455 0.000 2.044 43 K HA -0.241 4.080 4.320 0.003 0.000 0.210 43 K C 2.236 178.637 176.600 -0.333 0.000 1.049 43 K CA 2.124 57.965 56.287 -0.743 0.000 0.927 43 K CB -0.123 31.552 32.500 -1.375 0.000 0.713 43 K HN 0.354 nan 8.250 nan 0.000 0.443 44 S N -0.422 115.127 115.700 -0.253 0.000 2.500 44 S HA -0.107 4.365 4.470 0.003 0.000 0.239 44 S C 1.725 176.259 174.600 -0.111 0.000 0.989 44 S CA 1.446 59.550 58.200 -0.160 0.000 0.951 44 S CB -0.562 62.562 63.200 -0.127 0.000 0.759 44 S HN 0.540 nan 8.310 nan 0.000 0.523 45 T N -0.584 113.917 114.554 -0.088 0.000 3.065 45 T HA 0.375 4.726 4.350 0.003 0.000 0.252 45 T C 0.473 175.144 174.700 -0.049 0.000 1.099 45 T CA -0.370 61.697 62.100 -0.054 0.000 1.063 45 T CB -0.477 68.379 68.868 -0.021 0.000 0.948 45 T HN 0.351 nan 8.240 nan 0.000 0.506 46 L N 2.163 123.353 121.223 -0.055 0.000 2.281 46 L HA 0.333 4.674 4.340 0.003 0.000 0.285 46 L C -1.391 175.417 176.870 -0.103 0.000 1.074 46 L CA -2.235 52.587 54.840 -0.031 0.000 0.817 46 L CB 1.264 43.351 42.059 0.047 0.000 1.168 46 L HN -0.074 nan 8.230 nan 0.000 0.434 47 P HA -0.178 nan 4.420 nan 0.000 0.217 47 P C 0.657 177.561 177.300 -0.660 0.000 1.148 47 P CA 1.737 64.609 63.100 -0.379 0.000 0.834 47 P CB 0.126 31.637 31.700 -0.314 0.000 0.783 48 F N -3.577 116.281 119.950 -0.153 0.000 2.746 48 F HA 0.402 4.930 4.527 0.001 0.000 0.320 48 F C 1.570 177.373 175.800 0.005 0.000 1.097 48 F CA 0.247 58.194 58.000 -0.089 0.000 1.195 48 F CB -0.089 38.828 39.000 -0.139 0.000 1.056 48 F HN -0.114 nan 8.300 nan 0.000 0.562 49 G N 1.518 110.385 108.800 0.110 0.000 2.203 49 G HA2 -0.308 3.653 3.960 0.003 0.000 0.263 49 G HA3 -0.308 3.653 3.960 0.003 0.000 0.263 49 G C 0.125 175.210 174.900 0.308 0.000 1.012 49 G CA 0.242 45.401 45.100 0.097 0.000 0.749 49 G HN 0.364 nan 8.290 nan 0.000 0.512 50 K N -0.428 120.202 120.400 0.384 0.000 2.426 50 K HA 0.738 5.060 4.320 0.003 0.000 0.251 50 K C 0.371 177.189 176.600 0.363 0.000 0.941 50 K CA -0.946 55.605 56.287 0.439 0.000 0.808 50 K CB 2.065 34.761 32.500 0.326 0.000 1.265 50 K HN 0.381 nan 8.250 nan 0.000 0.432 51 I N -1.245 119.446 120.570 0.201 0.000 2.797 51 I HA 0.619 4.791 4.170 0.003 0.000 0.307 51 I C -2.439 173.802 176.117 0.206 0.000 1.033 51 I CA -2.702 58.649 61.300 0.086 0.000 1.071 51 I CB 1.716 39.564 38.000 -0.254 0.000 1.255 51 I HN 0.396 nan 8.210 nan 0.000 0.445 52 P HA 0.377 nan 4.420 nan 0.000 0.274 52 P C -0.868 176.497 177.300 0.109 0.000 1.256 52 P CA -0.095 63.072 63.100 0.113 0.000 0.795 52 P CB 1.252 32.900 31.700 -0.087 0.000 1.038 53 I N -2.511 118.132 120.570 0.121 0.000 2.969 53 I HA 0.671 4.843 4.170 0.003 0.000 0.307 53 I C -1.431 174.761 176.117 0.125 0.000 1.149 53 I CA -1.525 59.857 61.300 0.137 0.000 1.008 53 I CB 2.224 40.324 38.000 0.167 0.000 1.232 53 I HN 0.104 nan 8.210 nan 0.000 0.435 54 L N 2.829 124.123 121.223 0.118 0.000 2.410 54 L HA 0.574 4.916 4.340 0.003 0.000 0.270 54 L C -1.030 175.929 176.870 0.149 0.000 0.983 54 L CA 0.106 55.039 54.840 0.155 0.000 0.822 54 L CB 2.052 44.199 42.059 0.148 0.000 1.285 54 L HN 0.711 nan 8.230 nan 0.000 0.409 55 E N 4.234 124.534 120.200 0.167 0.000 2.156 55 E HA 0.576 4.928 4.350 0.003 0.000 0.279 55 E C -1.248 175.438 176.600 0.144 0.000 0.965 55 E CA -0.772 55.701 56.400 0.122 0.000 0.789 55 E CB 2.241 31.995 29.700 0.091 0.000 1.098 55 E HN 0.391 nan 8.360 nan 0.000 0.397 56 V N 3.301 123.268 119.914 0.088 0.000 2.376 56 V HA 0.112 4.234 4.120 0.003 0.000 0.287 56 V C -0.527 175.542 176.094 -0.042 0.000 1.015 56 V CA -0.939 61.368 62.300 0.013 0.000 0.834 56 V CB 1.169 33.033 31.823 0.068 0.000 1.001 56 V HN 0.760 nan 8.190 nan 0.000 0.428 57 D N 4.390 124.742 120.400 -0.080 0.000 2.686 57 D HA -0.202 4.440 4.640 0.003 0.000 0.235 57 D C 1.418 177.703 176.300 -0.024 0.000 1.160 57 D CA 1.767 55.733 54.000 -0.057 0.000 0.645 57 D CB -1.058 39.702 40.800 -0.066 0.000 1.039 57 D HN 1.400 nan 8.370 nan 0.000 0.423 58 G N -1.393 107.402 108.800 -0.009 0.000 2.245 58 G HA2 -0.349 3.612 3.960 0.003 0.000 0.264 58 G HA3 -0.349 3.612 3.960 0.003 0.000 0.264 58 G C 0.396 175.302 174.900 0.009 0.000 0.985 58 G CA 0.480 45.581 45.100 0.002 0.000 0.625 58 G HN 0.510 nan 8.290 nan 0.000 0.536 59 L N 1.912 123.139 121.223 0.008 0.000 2.290 59 L HA 0.494 4.836 4.340 0.003 0.000 0.284 59 L C 0.465 177.349 176.870 0.024 0.000 1.078 59 L CA -0.491 54.356 54.840 0.010 0.000 0.815 59 L CB 1.466 43.525 42.059 -0.001 0.000 1.162 59 L HN 0.047 nan 8.230 nan 0.000 0.435 60 T N 4.751 119.326 114.554 0.035 0.000 2.806 60 T HA 0.561 4.913 4.350 0.003 0.000 0.290 60 T C -0.028 174.713 174.700 0.068 0.000 0.966 60 T CA -0.321 61.814 62.100 0.059 0.000 1.060 60 T CB 0.802 69.710 68.868 0.066 0.000 0.927 60 T HN 0.287 nan 8.240 nan 0.000 0.485 61 L N 3.656 124.921 121.223 0.070 0.000 2.342 61 L HA 0.669 5.010 4.340 0.003 0.000 0.271 61 L C 0.080 177.037 176.870 0.145 0.000 1.008 61 L CA -1.122 53.751 54.840 0.056 0.000 0.818 61 L CB 1.833 43.839 42.059 -0.089 0.000 1.296 61 L HN 0.882 nan 8.230 nan 0.000 0.427 62 H N 0.021 119.081 119.070 -0.017 0.000 2.906 62 H HA 0.585 5.142 4.556 0.002 0.000 0.337 62 H C -1.430 173.869 175.328 -0.049 0.000 1.257 62 H CA -0.833 55.217 56.048 0.002 0.000 1.192 62 H CB 1.440 31.242 29.762 0.066 0.000 1.912 62 H HN 0.375 nan 8.280 nan 0.000 0.573 63 Q N 0.418 120.114 119.800 -0.173 0.000 2.584 63 Q HA -0.158 4.184 4.340 0.003 0.000 0.235 63 Q C 1.059 176.963 176.000 -0.159 0.000 1.360 63 Q CA 0.717 56.393 55.803 -0.212 0.000 0.626 63 Q CB -1.036 27.478 28.738 -0.374 0.000 0.753 63 Q HN 1.094 nan 8.270 nan 0.000 0.316 64 S N 1.751 117.383 115.700 -0.113 0.000 2.374 64 S HA -0.184 4.288 4.470 0.003 0.000 0.227 64 S C 1.667 176.159 174.600 -0.179 0.000 1.037 64 S CA 1.709 59.821 58.200 -0.147 0.000 1.024 64 S CB -0.079 63.040 63.200 -0.135 0.000 0.861 64 S HN 0.617 nan 8.310 nan 0.000 0.456 65 L N 1.075 122.216 121.223 -0.137 0.000 2.179 65 L HA 0.155 4.497 4.340 0.003 0.000 0.208 65 L C 3.195 179.987 176.870 -0.129 0.000 1.096 65 L CA 0.834 55.618 54.840 -0.092 0.000 0.779 65 L CB -0.912 41.140 42.059 -0.012 0.000 0.922 65 L HN 0.453 nan 8.230 nan 0.000 0.443 66 A N 0.794 123.526 122.820 -0.146 0.000 1.902 66 A HA -0.162 4.160 4.320 0.003 0.000 0.217 66 A C 2.223 179.702 177.584 -0.174 0.000 1.181 66 A CA 1.481 53.425 52.037 -0.154 0.000 0.623 66 A CB -0.567 18.309 19.000 -0.206 0.000 0.818 66 A HN 0.322 nan 8.150 nan 0.000 0.443 67 I N -0.361 120.085 120.570 -0.206 0.000 2.202 67 I HA -0.243 3.929 4.170 0.003 0.000 0.242 67 I C 2.995 178.936 176.117 -0.294 0.000 1.091 67 I CA 0.990 62.173 61.300 -0.195 0.000 1.368 67 I CB -0.392 37.493 38.000 -0.192 0.000 1.058 67 I HN 0.345 nan 8.210 nan 0.000 0.410 68 A N 0.849 123.389 122.820 -0.467 0.000 1.908 68 A HA -0.276 4.046 4.320 0.003 0.000 0.218 68 A C 2.439 179.393 177.584 -1.050 0.000 1.181 68 A CA 2.032 53.589 52.037 -0.800 0.000 0.627 68 A CB -0.720 17.727 19.000 -0.923 0.000 0.818 68 A HN 0.373 nan 8.150 nan 0.000 0.445 69 R N -2.007 117.990 120.500 -0.838 0.000 2.081 69 R HA -0.197 4.145 4.340 0.003 0.000 0.235 69 R C 2.084 178.177 176.300 -0.345 0.000 1.131 69 R CA 1.877 57.631 56.100 -0.576 0.000 0.960 69 R CB -0.541 29.674 30.300 -0.141 0.000 0.856 69 R HN 0.619 nan 8.270 nan 0.000 0.436 70 Y N 1.194 121.286 120.300 -0.347 0.000 2.128 70 Y HA -0.223 4.329 4.550 0.003 0.000 0.284 70 Y C 1.733 177.477 175.900 -0.260 0.000 1.154 70 Y CA 1.872 59.829 58.100 -0.238 0.000 1.149 70 Y CB -0.307 38.041 38.460 -0.187 0.000 0.976 70 Y HN 0.058 nan 8.280 nan 0.000 0.505 71 L N -0.350 120.592 121.223 -0.469 0.000 2.201 71 L HA -0.142 4.200 4.340 0.003 0.000 0.212 71 L C 2.289 178.872 176.870 -0.479 0.000 1.105 71 L CA 1.708 56.211 54.840 -0.563 0.000 0.775 71 L CB -0.789 40.896 42.059 -0.624 0.000 0.913 71 L HN 0.399 nan 8.230 nan 0.000 0.440 72 T N -3.636 110.619 114.554 -0.499 0.000 3.129 72 T HA -0.000 4.351 4.350 0.003 0.000 0.251 72 T C 0.807 175.356 174.700 -0.251 0.000 1.117 72 T CA -0.343 61.528 62.100 -0.382 0.000 1.034 72 T CB -0.088 68.480 68.868 -0.500 0.000 0.968 72 T HN -0.098 nan 8.240 nan 0.000 0.526 73 K N 2.753 122.994 120.400 -0.266 0.000 2.472 73 K HA 0.029 4.351 4.320 0.003 0.000 0.280 73 K C 0.301 176.818 176.600 -0.138 0.000 1.028 73 K CA 0.372 56.553 56.287 -0.177 0.000 1.045 73 K CB -0.426 31.957 32.500 -0.195 0.000 0.902 73 K HN 0.188 nan 8.250 nan 0.000 0.478 74 N N 1.474 120.122 118.700 -0.087 0.000 2.776 74 N HA -0.182 4.560 4.740 0.003 0.000 0.250 74 N C -0.979 174.497 175.510 -0.056 0.000 1.112 74 N CA 1.543 54.556 53.050 -0.062 0.000 0.733 74 N CB -1.818 36.634 38.487 -0.059 0.000 1.097 74 N HN 0.853 nan 8.380 nan 0.000 0.558 75 T N -4.830 109.687 114.554 -0.061 0.000 2.916 75 T HA 0.507 4.858 4.350 0.003 0.000 0.292 75 T C 0.685 175.365 174.700 -0.034 0.000 1.064 75 T CA -0.672 61.404 62.100 -0.041 0.000 1.011 75 T CB 2.088 70.929 68.868 -0.045 0.000 1.152 75 T HN -0.253 nan 8.240 nan 0.000 0.510 76 D N 0.092 120.482 120.400 -0.016 0.000 2.264 76 D HA 0.045 4.686 4.640 0.003 0.000 0.208 76 D C 1.926 178.176 176.300 -0.084 0.000 0.966 76 D CA 0.556 54.536 54.000 -0.035 0.000 0.864 76 D CB -0.197 40.592 40.800 -0.019 0.000 0.933 76 D HN 0.465 nan 8.370 nan 0.000 0.499 77 L N 0.171 121.330 121.223 -0.107 0.000 2.261 77 L HA -0.171 4.171 4.340 0.003 0.000 0.216 77 L C 2.179 179.027 176.870 -0.037 0.000 1.114 77 L CA 0.870 55.584 54.840 -0.212 0.000 0.777 77 L CB -0.249 41.635 42.059 -0.292 0.000 0.910 77 L HN 0.044 nan 8.230 nan 0.000 0.440 78 A N -0.531 122.292 122.820 0.005 0.000 2.014 78 A HA 0.278 4.600 4.320 0.003 0.000 0.218 78 A C 1.149 178.775 177.584 0.070 0.000 1.163 78 A CA 1.038 53.142 52.037 0.112 0.000 0.652 78 A CB -0.233 18.782 19.000 0.025 0.000 0.808 78 A HN 0.471 nan 8.150 nan 0.000 0.449 79 G N -1.599 107.199 108.800 -0.004 0.000 2.764 79 G HA2 -0.075 3.886 3.960 0.003 0.000 0.678 79 G HA3 -0.075 3.886 3.960 0.003 0.000 0.678 79 G C -0.142 174.752 174.900 -0.011 0.000 1.341 79 G CA -0.087 45.004 45.100 -0.014 0.000 0.836 79 G HN 0.226 nan 8.290 nan 0.000 0.632 80 N N -0.752 117.942 118.700 -0.010 0.000 2.331 80 N HA 0.101 4.843 4.740 0.003 0.000 0.180 80 N C 1.414 176.923 175.510 -0.001 0.000 1.019 80 N CA 1.477 54.523 53.050 -0.006 0.000 0.881 80 N CB 0.217 38.704 38.487 -0.001 0.000 0.972 80 N HN 0.932 nan 8.380 nan 0.000 0.435 81 T N -2.635 111.920 114.554 0.002 0.000 2.887 81 T HA 0.338 4.690 4.350 0.003 0.000 0.292 81 T C 0.373 175.065 174.700 -0.014 0.000 1.087 81 T CA -0.786 61.312 62.100 -0.002 0.000 1.009 81 T CB 1.940 70.811 68.868 0.005 0.000 1.203 81 T HN -0.199 nan 8.240 nan 0.000 0.518 82 E N 0.164 120.351 120.200 -0.022 0.000 2.204 82 E HA -0.031 4.321 4.350 0.003 0.000 0.195 82 E C 1.735 178.293 176.600 -0.070 0.000 0.990 82 E CA 0.987 57.366 56.400 -0.036 0.000 0.821 82 E CB -0.310 29.371 29.700 -0.032 0.000 0.750 82 E HN 0.617 nan 8.360 nan 0.000 0.477 83 M N 0.822 120.377 119.600 -0.075 0.000 2.099 83 M HA -0.123 4.359 4.480 0.003 0.000 0.262 83 M C 1.567 177.739 176.300 -0.213 0.000 1.067 83 M CA 1.712 56.917 55.300 -0.157 0.000 1.124 83 M CB 0.004 32.555 32.600 -0.082 0.000 1.353 83 M HN -0.003 nan 8.290 nan 0.000 0.410 84 E N -0.644 119.539 120.200 -0.029 0.000 2.110 84 E HA -0.244 4.108 4.350 0.003 0.000 0.193 84 E C 2.061 178.665 176.600 0.006 0.000 0.988 84 E CA 1.428 57.868 56.400 0.067 0.000 0.804 84 E CB -0.233 29.509 29.700 0.070 0.000 0.745 84 E HN 0.675 nan 8.360 nan 0.000 0.458 85 Q N 0.038 119.821 119.800 -0.028 0.000 2.124 85 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 85 Q C 2.413 178.382 176.000 -0.051 0.000 0.977 85 Q CA 1.319 57.110 55.803 -0.019 0.000 0.850 85 Q CB -0.314 28.422 28.738 -0.003 0.000 0.901 85 Q HN 0.328 nan 8.270 nan 0.000 0.429 86 C N 0.409 119.640 119.300 -0.114 0.000 2.446 86 C HA -0.141 4.321 4.460 0.003 0.000 0.277 86 C C 2.487 177.401 174.990 -0.128 0.000 1.275 86 C CA 0.672 59.600 59.018 -0.151 0.000 1.727 86 C CB -0.855 26.748 27.740 -0.228 0.000 2.010 86 C HN 0.529 nan 8.230 nan 0.000 0.486 87 H N -0.057 118.993 119.070 -0.033 0.000 2.357 87 H HA -0.043 4.514 4.556 0.002 0.000 0.301 87 H C 2.420 177.687 175.328 -0.102 0.000 1.082 87 H CA 1.906 57.935 56.048 -0.033 0.000 1.342 87 H CB -0.849 28.945 29.762 0.053 0.000 1.389 87 H HN 0.404 nan 8.280 nan 0.000 0.511 88 V N 1.565 121.474 119.914 -0.009 0.000 2.255 88 V HA -0.244 3.878 4.120 0.003 0.000 0.247 88 V C 2.069 177.974 176.094 -0.314 0.000 1.051 88 V CA 2.137 64.313 62.300 -0.206 0.000 1.018 88 V CB -0.367 31.302 31.823 -0.256 0.000 0.641 88 V HN 0.333 nan 8.190 nan 0.000 0.445 89 D N 0.163 120.443 120.400 -0.200 0.000 2.149 89 D HA -0.130 4.511 4.640 0.003 0.000 0.198 89 D C 2.176 178.384 176.300 -0.153 0.000 0.990 89 D CA 1.649 55.546 54.000 -0.172 0.000 0.839 89 D CB -0.340 40.425 40.800 -0.059 0.000 0.948 89 D HN 0.461 nan 8.370 nan 0.000 0.460 90 A N 0.905 123.658 122.820 -0.112 0.000 1.873 90 A HA -0.124 4.197 4.320 0.003 0.000 0.215 90 A C 2.163 179.669 177.584 -0.130 0.000 1.186 90 A CA 0.747 52.728 52.037 -0.093 0.000 0.616 90 A CB -0.447 18.521 19.000 -0.055 0.000 0.823 90 A HN 0.099 nan 8.150 nan 0.000 0.442 91 I N 0.070 120.536 120.570 -0.174 0.000 2.226 91 I HA -0.174 3.997 4.170 0.003 0.000 0.245 91 I C 2.510 178.565 176.117 -0.103 0.000 1.100 91 I CA 1.128 62.316 61.300 -0.186 0.000 1.374 91 I CB -1.290 36.591 38.000 -0.198 0.000 1.057 91 I HN 0.125 nan 8.210 nan 0.000 0.413 92 V N 0.973 120.774 119.914 -0.188 0.000 2.343 92 V HA -0.261 3.861 4.120 0.003 0.000 0.247 92 V C 2.130 178.209 176.094 -0.025 0.000 1.051 92 V CA 1.884 64.075 62.300 -0.181 0.000 1.036 92 V CB -0.581 30.873 31.823 -0.615 0.000 0.654 92 V HN 0.310 nan 8.190 nan 0.000 0.451 93 D N -0.559 119.812 120.400 -0.048 0.000 2.183 93 D HA -0.095 4.546 4.640 0.003 0.000 0.203 93 D C 2.307 178.647 176.300 0.067 0.000 0.969 93 D CA 1.429 55.439 54.000 0.017 0.000 0.842 93 D CB -0.276 40.519 40.800 -0.008 0.000 0.957 93 D HN 0.353 nan 8.370 nan 0.000 0.484 94 T N 1.128 115.704 114.554 0.035 0.000 2.708 94 T HA -0.117 4.234 4.350 0.003 0.000 0.266 94 T C 1.791 176.576 174.700 0.143 0.000 1.037 94 T CA 0.500 62.630 62.100 0.050 0.000 1.146 94 T CB -0.125 68.723 68.868 -0.034 0.000 0.865 94 T HN 0.020 nan 8.240 nan 0.000 0.435 95 L N 1.299 122.630 121.223 0.180 0.000 2.046 95 L HA -0.034 4.307 4.340 0.003 0.000 0.208 95 L C 2.270 179.341 176.870 0.335 0.000 1.077 95 L CA 1.673 56.680 54.840 0.278 0.000 0.747 95 L CB -1.192 41.048 42.059 0.302 0.000 0.896 95 L HN 0.216 nan 8.230 nan 0.000 0.432 96 D N -0.782 119.836 120.400 0.364 0.000 2.117 96 D HA -0.177 4.465 4.640 0.003 0.000 0.198 96 D C 1.687 178.135 176.300 0.246 0.000 0.982 96 D CA 0.930 55.138 54.000 0.346 0.000 0.828 96 D CB 0.156 41.125 40.800 0.280 0.000 0.967 96 D HN 0.225 nan 8.370 nan 0.000 0.464 97 D N -0.593 119.929 120.400 0.204 0.000 2.133 97 D HA -0.191 4.450 4.640 0.003 0.000 0.195 97 D C 1.763 178.197 176.300 0.224 0.000 0.997 97 D CA 0.639 54.744 54.000 0.174 0.000 0.840 97 D CB -0.481 40.402 40.800 0.138 0.000 0.947 97 D HN 0.269 nan 8.370 nan 0.000 0.452 98 F N 1.023 121.053 119.950 0.134 0.000 2.146 98 F HA -0.143 4.385 4.527 0.002 0.000 0.298 98 F C 2.175 178.140 175.800 0.274 0.000 1.096 98 F CA 1.055 59.150 58.000 0.159 0.000 1.275 98 F CB -0.143 38.953 39.000 0.159 0.000 1.008 98 F HN -0.178 nan 8.300 nan 0.000 0.480 99 M N -0.443 119.269 119.600 0.187 0.000 2.213 99 M HA -0.135 4.346 4.480 0.003 0.000 0.263 99 M C 2.160 178.673 176.300 0.356 0.000 1.062 99 M CA 1.147 56.584 55.300 0.228 0.000 1.105 99 M CB -1.715 31.029 32.600 0.240 0.000 1.385 99 M HN 0.059 nan 8.290 nan 0.000 0.417 100 S N -0.214 115.630 115.700 0.239 0.000 2.507 100 S HA -0.082 4.389 4.470 0.003 0.000 0.235 100 S C 2.000 176.624 174.600 0.039 0.000 0.988 100 S CA 0.498 58.822 58.200 0.207 0.000 0.944 100 S CB -0.464 62.831 63.200 0.158 0.000 0.762 100 S HN 0.503 nan 8.310 nan 0.000 0.526 101 C N 0.723 119.951 119.300 -0.120 0.000 2.448 101 C HA 0.200 4.661 4.460 0.003 0.000 0.280 101 C C 0.806 175.419 174.990 -0.629 0.000 1.398 101 C CA -0.434 58.369 59.018 -0.359 0.000 1.774 101 C CB -1.283 26.154 27.740 -0.505 0.000 1.888 101 C HN 0.430 nan 8.230 nan 0.000 0.519 102 F N 2.619 122.125 119.950 -0.740 0.000 2.456 102 F HA 0.246 4.776 4.527 0.005 0.000 0.358 102 F C -1.550 173.672 175.800 -0.963 0.000 1.095 102 F CA -2.090 55.174 58.000 -1.227 0.000 1.216 102 F CB 0.226 37.922 39.000 -2.175 0.000 1.125 102 F HN 0.031 nan 8.300 nan 0.000 0.549 103 P HA 0.002 nan 4.420 nan 0.000 0.237 103 P C 0.125 177.451 177.300 0.043 0.000 1.788 103 P CA -0.033 62.995 63.100 -0.119 0.000 1.061 103 P CB -0.400 31.282 31.700 -0.030 0.000 1.967 104 W N 2.039 123.465 121.300 0.211 0.000 2.350 104 W HA -0.115 4.547 4.660 0.003 0.000 0.289 104 W C 2.172 178.764 176.519 0.122 0.000 1.215 104 W CA 0.939 58.408 57.345 0.207 0.000 1.236 104 W CB -0.903 28.649 29.460 0.153 0.000 1.130 104 W HN 0.249 nan 8.180 nan 0.000 0.541 105 A N -0.188 122.807 122.820 0.292 0.000 2.238 105 A HA 0.073 4.395 4.320 0.003 0.000 0.210 105 A C 0.567 178.217 177.584 0.110 0.000 1.179 105 A CA -0.055 52.089 52.037 0.178 0.000 0.827 105 A CB -0.430 18.668 19.000 0.163 0.000 0.856 105 A HN 0.032 nan 8.150 nan 0.000 0.488 106 E N 1.082 121.340 120.200 0.097 0.000 2.694 106 E HA -0.014 4.337 4.350 0.003 0.000 0.250 106 E C 0.756 177.377 176.600 0.034 0.000 0.963 106 E CA 0.666 57.097 56.400 0.053 0.000 0.949 106 E CB 0.303 30.026 29.700 0.038 0.000 0.911 106 E HN 0.388 nan 8.360 nan 0.000 0.500 107 K N 3.111 123.528 120.400 0.028 0.000 2.228 107 K HA 0.024 4.345 4.320 0.003 0.000 0.202 107 K C 0.012 176.616 176.600 0.006 0.000 1.051 107 K CA 0.563 56.861 56.287 0.018 0.000 0.960 107 K CB 0.255 32.768 32.500 0.021 0.000 0.743 107 K HN 0.262 nan 8.250 nan 0.000 0.458 108 K N 2.207 122.610 120.400 0.004 0.000 2.273 108 K HA 0.067 4.388 4.320 0.003 0.000 0.287 108 K C 0.571 177.163 176.600 -0.013 0.000 1.089 108 K CA 0.269 56.554 56.287 -0.002 0.000 0.909 108 K CB 1.061 33.561 32.500 0.000 0.000 1.123 108 K HN 0.171 nan 8.250 nan 0.000 0.473 109 Q N 1.264 121.053 119.800 -0.019 0.000 2.112 109 Q HA -0.235 4.106 4.340 0.003 0.000 0.206 109 Q C 1.193 177.172 176.000 -0.035 0.000 0.987 109 Q CA 2.144 57.926 55.803 -0.034 0.000 0.858 109 Q CB 0.110 28.832 28.738 -0.027 0.000 0.905 109 Q HN 0.618 nan 8.270 nan 0.000 0.420 110 D N 0.034 120.422 120.400 -0.019 0.000 2.117 110 D HA -0.125 4.517 4.640 0.003 0.000 0.198 110 D C 1.922 178.216 176.300 -0.009 0.000 0.982 110 D CA 1.019 55.011 54.000 -0.012 0.000 0.828 110 D CB -0.670 40.128 40.800 -0.004 0.000 0.967 110 D HN 0.104 nan 8.370 nan 0.000 0.464 111 V N 0.909 120.818 119.914 -0.008 0.000 2.295 111 V HA -0.245 3.877 4.120 0.003 0.000 0.246 111 V C 2.750 178.846 176.094 0.003 0.000 1.049 111 V CA 1.942 64.241 62.300 -0.002 0.000 1.024 111 V CB -0.715 31.106 31.823 -0.002 0.000 0.648 111 V HN 0.207 nan 8.190 nan 0.000 0.447 112 K N -0.031 120.361 120.400 -0.015 0.000 2.009 112 K HA -0.289 4.033 4.320 0.003 0.000 0.210 112 K C 2.296 178.873 176.600 -0.038 0.000 1.049 112 K CA 2.251 58.520 56.287 -0.030 0.000 0.929 112 K CB -0.224 32.199 32.500 -0.129 0.000 0.714 112 K HN 0.584 nan 8.250 nan 0.000 0.440 113 E N 0.422 120.574 120.200 -0.080 0.000 2.049 113 E HA -0.283 4.069 4.350 0.003 0.000 0.198 113 E C 2.066 178.699 176.600 0.055 0.000 1.007 113 E CA 1.789 58.166 56.400 -0.039 0.000 0.809 113 E CB 0.019 29.704 29.700 -0.025 0.000 0.749 113 E HN 0.391 nan 8.360 nan 0.000 0.450 114 Q N -0.282 119.542 119.800 0.040 0.000 2.096 114 Q HA -0.180 4.161 4.340 0.003 0.000 0.204 114 Q C 2.333 178.364 176.000 0.052 0.000 0.982 114 Q CA 1.897 57.728 55.803 0.046 0.000 0.850 114 Q CB -0.139 28.614 28.738 0.025 0.000 0.901 114 Q HN 0.410 nan 8.270 nan 0.000 0.422 115 M N -0.602 119.026 119.600 0.047 0.000 2.086 115 M HA -0.146 4.335 4.480 0.003 0.000 0.261 115 M C 1.767 178.044 176.300 -0.039 0.000 1.067 115 M CA 1.357 56.647 55.300 -0.016 0.000 1.116 115 M CB -0.234 32.337 32.600 -0.050 0.000 1.348 115 M HN 0.143 nan 8.290 nan 0.000 0.407 116 F N 1.179 121.028 119.950 -0.168 0.000 2.095 116 F HA -0.232 4.297 4.527 0.003 0.000 0.298 116 F C 2.085 177.875 175.800 -0.017 0.000 1.104 116 F CA 1.713 59.648 58.000 -0.109 0.000 1.232 116 F CB -1.006 37.920 39.000 -0.123 0.000 0.987 116 F HN 0.276 nan 8.300 nan 0.000 0.475 117 N N -0.451 118.360 118.700 0.185 0.000 2.166 117 N HA -0.164 4.578 4.740 0.003 0.000 0.186 117 N C 1.693 177.256 175.510 0.088 0.000 1.019 117 N CA 1.077 54.203 53.050 0.127 0.000 0.856 117 N CB -0.176 38.373 38.487 0.103 0.000 0.993 117 N HN 0.407 nan 8.380 nan 0.000 0.426 118 E N 1.070 121.318 120.200 0.080 0.000 2.031 118 E HA -0.139 4.213 4.350 0.003 0.000 0.193 118 E C 2.073 178.744 176.600 0.118 0.000 0.994 118 E CA 0.806 57.292 56.400 0.144 0.000 0.800 118 E CB -0.104 29.636 29.700 0.067 0.000 0.752 118 E HN 0.333 nan 8.360 nan 0.000 0.447 119 L N 0.625 121.804 121.223 -0.074 0.000 2.083 119 L HA -0.194 4.147 4.340 0.003 0.000 0.209 119 L C 2.396 179.333 176.870 0.111 0.000 1.083 119 L CA 0.891 55.647 54.840 -0.139 0.000 0.752 119 L CB -0.265 41.298 42.059 -0.827 0.000 0.899 119 L HN 0.149 nan 8.230 nan 0.000 0.433 120 L N -1.384 119.919 121.223 0.134 0.000 2.395 120 L HA -0.068 4.274 4.340 0.003 0.000 0.218 120 L C 2.263 179.162 176.870 0.047 0.000 1.130 120 L CA 0.721 55.677 54.840 0.194 0.000 0.826 120 L CB -0.395 41.801 42.059 0.229 0.000 0.941 120 L HN 0.195 nan 8.230 nan 0.000 0.451 121 T N -1.963 112.553 114.554 -0.063 0.000 3.010 121 T HA 0.006 4.358 4.350 0.003 0.000 0.252 121 T C 1.218 175.579 174.700 -0.565 0.000 1.047 121 T CA 0.936 62.835 62.100 -0.335 0.000 1.140 121 T CB 0.054 68.635 68.868 -0.478 0.000 0.885 121 T HN 0.178 nan 8.240 nan 0.000 0.464 122 Y N 1.300 121.539 120.300 -0.100 0.000 2.488 122 Y HA 0.246 4.799 4.550 0.005 0.000 0.262 122 Y C 2.399 178.087 175.900 -0.353 0.000 1.108 122 Y CA -0.043 57.911 58.100 -0.243 0.000 1.299 122 Y CB -0.391 37.989 38.460 -0.133 0.000 1.231 122 Y HN -0.015 nan 8.280 nan 0.000 0.507 123 N N 0.847 119.585 118.700 0.062 0.000 2.104 123 N HA -0.185 4.557 4.740 0.003 0.000 0.190 123 N C 1.771 177.213 175.510 -0.113 0.000 1.024 123 N CA 1.558 54.650 53.050 0.070 0.000 0.853 123 N CB -0.639 38.036 38.487 0.312 0.000 1.008 123 N HN 0.412 nan 8.380 nan 0.000 0.424 124 A N 1.236 124.071 122.820 0.024 0.000 1.858 124 A HA -0.029 4.293 4.320 0.003 0.000 0.216 124 A C -0.201 177.333 177.584 -0.085 0.000 1.190 124 A CA 1.272 53.279 52.037 -0.051 0.000 0.617 124 A CB -1.530 17.641 19.000 0.284 0.000 0.827 124 A HN 0.212 nan 8.150 nan 0.000 0.443 125 P HA -0.130 nan 4.420 nan 0.000 0.219 125 P C 0.832 178.161 177.300 0.050 0.000 1.146 125 P CA 1.481 64.589 63.100 0.013 0.000 0.808 125 P CB -0.278 31.409 31.700 -0.022 0.000 0.779 126 H N -1.283 117.766 119.070 -0.034 0.000 2.299 126 H HA -0.079 4.478 4.556 0.002 0.000 0.302 126 H C 1.928 177.180 175.328 -0.126 0.000 1.078 126 H CA 0.566 56.583 56.048 -0.052 0.000 1.323 126 H CB -0.611 29.131 29.762 -0.033 0.000 1.381 126 H HN -0.016 nan 8.280 nan 0.000 0.498 127 L N 0.552 121.714 121.223 -0.102 0.000 2.043 127 L HA -0.217 4.125 4.340 0.003 0.000 0.212 127 L C 1.988 178.730 176.870 -0.214 0.000 1.075 127 L CA 1.473 56.173 54.840 -0.233 0.000 0.752 127 L CB -0.414 41.333 42.059 -0.519 0.000 0.891 127 L HN 0.262 nan 8.230 nan 0.000 0.432 128 M N -0.981 118.496 119.600 -0.205 0.000 2.117 128 M HA -0.222 4.260 4.480 0.003 0.000 0.262 128 M C 2.264 178.303 176.300 -0.435 0.000 1.065 128 M CA 1.643 56.738 55.300 -0.341 0.000 1.114 128 M CB -1.319 31.081 32.600 -0.333 0.000 1.361 128 M HN 0.434 nan 8.290 nan 0.000 0.408 129 Q N -0.131 119.565 119.800 -0.172 0.000 2.119 129 Q HA -0.179 4.163 4.340 0.003 0.000 0.201 129 Q C 1.644 177.600 176.000 -0.073 0.000 0.972 129 Q CA 1.251 57.033 55.803 -0.034 0.000 0.847 129 Q CB -0.144 28.646 28.738 0.087 0.000 0.903 129 Q HN 0.479 nan 8.270 nan 0.000 0.433 130 D N 0.755 121.098 120.400 -0.094 0.000 2.097 130 D HA -0.124 4.518 4.640 0.003 0.000 0.195 130 D C 1.911 178.146 176.300 -0.107 0.000 0.989 130 D CA 0.996 54.944 54.000 -0.088 0.000 0.827 130 D CB -0.154 40.585 40.800 -0.102 0.000 0.966 130 D HN 0.171 nan 8.370 nan 0.000 0.456 131 L N 0.524 121.624 121.223 -0.204 0.000 2.093 131 L HA -0.135 4.207 4.340 0.003 0.000 0.208 131 L C 2.171 178.907 176.870 -0.223 0.000 1.085 131 L CA 0.972 55.652 54.840 -0.266 0.000 0.755 131 L CB -0.265 41.493 42.059 -0.501 0.000 0.904 131 L HN -0.028 nan 8.230 nan 0.000 0.435 132 D N -0.434 119.824 120.400 -0.236 0.000 2.117 132 D HA -0.162 4.480 4.640 0.003 0.000 0.198 132 D C 2.049 178.308 176.300 -0.069 0.000 0.982 132 D CA 1.568 55.478 54.000 -0.150 0.000 0.828 132 D CB 0.198 40.945 40.800 -0.088 0.000 0.967 132 D HN 0.148 nan 8.370 nan 0.000 0.464 133 T N -0.667 113.862 114.554 -0.042 0.000 2.867 133 T HA -0.149 4.203 4.350 0.003 0.000 0.268 133 T C 1.645 176.329 174.700 -0.026 0.000 1.057 133 T CA 0.739 62.825 62.100 -0.024 0.000 1.136 133 T CB -0.347 68.515 68.868 -0.009 0.000 0.874 133 T HN 0.246 nan 8.240 nan 0.000 0.466 134 Y N 1.293 121.517 120.300 -0.128 0.000 2.242 134 Y HA -0.019 4.533 4.550 0.004 0.000 0.291 134 Y C 2.016 177.835 175.900 -0.134 0.000 1.137 134 Y CA 0.784 58.804 58.100 -0.133 0.000 1.181 134 Y CB -0.316 38.053 38.460 -0.150 0.000 0.989 134 Y HN 0.111 nan 8.280 nan 0.000 0.527 135 L N 0.122 121.296 121.223 -0.081 0.000 2.056 135 L HA 0.156 4.498 4.340 0.003 0.000 0.207 135 L C 1.640 178.411 176.870 -0.164 0.000 1.078 135 L CA 1.644 56.401 54.840 -0.139 0.000 0.749 135 L CB -1.147 40.843 42.059 -0.115 0.000 0.901 135 L HN 0.502 nan 8.230 nan 0.000 0.433 136 G N -1.007 107.716 108.800 -0.129 0.000 2.564 136 G HA2 -0.321 3.641 3.960 0.003 0.000 0.273 136 G HA3 -0.321 3.641 3.960 0.003 0.000 0.273 136 G C 0.703 175.550 174.900 -0.090 0.000 1.242 136 G CA -0.008 45.028 45.100 -0.107 0.000 0.951 136 G HN 0.915 nan 8.290 nan 0.000 0.564 137 G N -0.023 108.727 108.800 -0.085 0.000 3.371 137 G HA2 0.451 4.412 3.960 0.003 0.000 0.248 137 G HA3 0.451 4.412 3.960 0.003 0.000 0.248 137 G C 0.810 175.655 174.900 -0.092 0.000 1.161 137 G CA 0.576 45.630 45.100 -0.076 0.000 0.796 137 G HN 0.668 nan 8.290 nan 0.000 0.539 138 R N -0.235 120.201 120.500 -0.106 0.000 2.649 138 R HA 0.243 4.584 4.340 0.003 0.000 0.270 138 R C 1.044 177.251 176.300 -0.154 0.000 1.105 138 R CA -0.285 55.749 56.100 -0.110 0.000 1.193 138 R CB 1.005 31.243 30.300 -0.104 0.000 1.120 138 R HN 0.201 nan 8.270 nan 0.000 0.561 139 E N 0.474 120.557 120.200 -0.196 0.000 2.051 139 E HA -0.076 4.276 4.350 0.003 0.000 0.189 139 E C -0.408 175.804 176.600 -0.645 0.000 0.979 139 E CA 0.966 57.091 56.400 -0.459 0.000 0.803 139 E CB 0.279 29.674 29.700 -0.508 0.000 0.761 139 E HN 0.350 nan 8.360 nan 0.000 0.451 140 W N -0.927 120.374 121.300 0.002 0.000 2.882 140 W HA 0.347 5.008 4.660 0.002 0.000 0.345 140 W C 0.752 177.261 176.519 -0.017 0.000 1.125 140 W CA -0.866 56.486 57.345 0.013 0.000 1.167 140 W CB 0.527 29.998 29.460 0.018 0.000 1.431 140 W HN -0.149 nan 8.180 nan 0.000 0.543 141 L N 1.093 122.473 121.223 0.261 0.000 2.013 141 L HA -0.135 4.207 4.340 0.003 0.000 0.212 141 L C 0.342 177.298 176.870 0.144 0.000 1.073 141 L CA 1.575 56.511 54.840 0.161 0.000 0.753 141 L CB -0.471 41.676 42.059 0.146 0.000 0.890 141 L HN 0.285 nan 8.230 nan 0.000 0.432 142 I N -1.350 119.304 120.570 0.139 0.000 2.498 142 I HA 0.526 4.698 4.170 0.003 0.000 0.290 142 I C 0.659 176.826 176.117 0.083 0.000 1.032 142 I CA -0.088 61.267 61.300 0.091 0.000 1.073 142 I CB 1.468 39.521 38.000 0.088 0.000 1.251 142 I HN 0.179 nan 8.210 nan 0.000 0.426 143 G N 4.929 113.765 108.800 0.059 0.000 2.601 143 G HA2 -0.292 3.670 3.960 0.003 0.000 0.261 143 G HA3 -0.292 3.670 3.960 0.003 0.000 0.261 143 G C 0.319 175.291 174.900 0.120 0.000 1.289 143 G CA 0.454 45.592 45.100 0.063 0.000 0.920 143 G HN 0.945 nan 8.290 nan 0.000 0.571 144 N N -0.379 118.396 118.700 0.124 0.000 2.203 144 N HA 0.274 5.016 4.740 0.003 0.000 0.207 144 N C 0.496 176.190 175.510 0.308 0.000 1.130 144 N CA 0.546 53.727 53.050 0.219 0.000 0.861 144 N CB 0.625 39.193 38.487 0.134 0.000 1.005 144 N HN 0.961 nan 8.380 nan 0.000 0.507 145 S N -0.405 115.329 115.700 0.056 0.000 2.599 145 S HA 0.358 4.829 4.470 0.003 0.000 0.287 145 S C -0.300 173.734 174.600 -0.944 0.000 1.105 145 S CA -0.811 57.193 58.200 -0.327 0.000 0.899 145 S CB 2.322 65.423 63.200 -0.164 0.000 1.100 145 S HN -0.034 nan 8.310 nan 0.000 0.482 146 V N 2.600 121.530 119.914 -1.640 0.000 2.788 146 V HA 0.450 4.572 4.120 0.003 0.000 0.307 146 V C 0.345 175.997 176.094 -0.736 0.000 1.069 146 V CA 1.205 62.629 62.300 -1.461 0.000 1.173 146 V CB 0.499 31.477 31.823 -1.409 0.000 0.925 146 V HN 1.297 nan 8.190 nan 0.000 0.492 147 T N 4.448 118.682 114.554 -0.534 0.000 2.907 147 T HA 0.400 4.752 4.350 0.003 0.000 0.290 147 T C 0.692 175.076 174.700 -0.527 0.000 1.066 147 T CA -0.189 61.655 62.100 -0.427 0.000 1.012 147 T CB 1.395 70.113 68.868 -0.249 0.000 1.184 147 T HN 0.907 nan 8.240 nan 0.000 0.522 148 W N 0.288 121.222 121.300 -0.611 0.000 2.721 148 W HA 0.228 4.889 4.660 0.002 0.000 0.245 148 W C 1.369 177.815 176.519 -0.121 0.000 1.276 148 W CA 0.391 57.407 57.345 -0.549 0.000 1.342 148 W CB -1.665 27.568 29.460 -0.379 0.000 1.135 148 W HN 0.805 nan 8.180 nan 0.000 0.654 149 A N 1.762 124.321 122.820 -0.436 0.000 1.930 149 A HA -0.198 4.123 4.320 0.003 0.000 0.217 149 A C 1.865 179.522 177.584 0.122 0.000 1.175 149 A CA 1.855 53.747 52.037 -0.241 0.000 0.627 149 A CB -0.799 18.038 19.000 -0.271 0.000 0.815 149 A HN 0.149 nan 8.150 nan 0.000 0.443 150 D N -0.563 119.930 120.400 0.154 0.000 2.117 150 D HA -0.137 4.504 4.640 0.003 0.000 0.197 150 D C 1.647 178.286 176.300 0.565 0.000 0.987 150 D CA 1.076 55.317 54.000 0.401 0.000 0.829 150 D CB -0.382 40.667 40.800 0.416 0.000 0.961 150 D HN 0.374 nan 8.370 nan 0.000 0.460 151 F N 0.693 120.790 119.950 0.245 0.000 2.069 151 F HA -0.214 4.315 4.527 0.002 0.000 0.298 151 F C 2.436 178.362 175.800 0.211 0.000 1.113 151 F CA 0.499 58.666 58.000 0.278 0.000 1.214 151 F CB -1.381 37.793 39.000 0.290 0.000 0.978 151 F HN 0.006 nan 8.300 nan 0.000 0.474 152 Y N -0.384 120.089 120.300 0.289 0.000 2.274 152 Y HA -0.268 4.283 4.550 0.002 0.000 0.290 152 Y C 2.483 178.477 175.900 0.157 0.000 1.145 152 Y CA 1.377 59.560 58.100 0.138 0.000 1.203 152 Y CB -0.785 37.720 38.460 0.075 0.000 0.984 152 Y HN 0.300 nan 8.280 nan 0.000 0.533 153 W N 0.958 122.331 121.300 0.120 0.000 2.355 153 W HA -0.196 4.465 4.660 0.002 0.000 0.309 153 W C 2.001 178.539 176.519 0.031 0.000 1.206 153 W CA 1.856 59.228 57.345 0.044 0.000 1.284 153 W CB -0.323 29.191 29.460 0.090 0.000 1.145 153 W HN 0.104 nan 8.180 nan 0.000 0.502 154 E N 1.220 121.274 120.200 -0.244 0.000 2.110 154 E HA -0.218 4.134 4.350 0.003 0.000 0.193 154 E C 2.146 178.557 176.600 -0.315 0.000 0.988 154 E CA 1.660 57.850 56.400 -0.350 0.000 0.804 154 E CB -0.596 29.122 29.700 0.030 0.000 0.745 154 E HN 0.427 nan 8.360 nan 0.000 0.458 155 I N 0.203 120.620 120.570 -0.256 0.000 2.202 155 I HA -0.331 3.841 4.170 0.003 0.000 0.242 155 I C 2.725 178.630 176.117 -0.354 0.000 1.091 155 I CA 0.900 62.013 61.300 -0.310 0.000 1.368 155 I CB -0.308 37.464 38.000 -0.380 0.000 1.058 155 I HN 0.204 nan 8.210 nan 0.000 0.410 156 C N 0.512 119.538 119.300 -0.458 0.000 2.432 156 C HA -0.146 4.316 4.460 0.003 0.000 0.277 156 C C 3.328 178.136 174.990 -0.303 0.000 1.249 156 C CA 1.381 60.175 59.018 -0.374 0.000 1.725 156 C CB -1.134 26.405 27.740 -0.335 0.000 2.028 156 C HN 0.647 nan 8.230 nan 0.000 0.477 157 S N 0.385 115.764 115.700 -0.536 0.000 2.382 157 S HA -0.200 4.272 4.470 0.003 0.000 0.228 157 S C 1.587 176.008 174.600 -0.299 0.000 1.027 157 S CA 2.190 60.060 58.200 -0.550 0.000 0.991 157 S CB -1.146 61.333 63.200 -1.201 0.000 0.823 157 S HN 0.606 nan 8.310 nan 0.000 0.469 158 T N 1.958 116.344 114.554 -0.281 0.000 2.737 158 T HA -0.102 4.250 4.350 0.003 0.000 0.269 158 T C 1.925 176.567 174.700 -0.096 0.000 1.040 158 T CA 2.045 64.052 62.100 -0.155 0.000 1.142 158 T CB -0.907 67.890 68.868 -0.118 0.000 0.861 158 T HN 0.592 nan 8.240 nan 0.000 0.456 159 T N 1.796 116.297 114.554 -0.087 0.000 2.812 159 T HA 0.150 4.502 4.350 0.003 0.000 0.264 159 T C 1.934 176.722 174.700 0.147 0.000 1.042 159 T CA 0.611 62.718 62.100 0.013 0.000 1.140 159 T CB -0.269 68.589 68.868 -0.018 0.000 0.870 159 T HN 0.262 nan 8.240 nan 0.000 0.445 160 L N 0.579 121.845 121.223 0.070 0.000 2.131 160 L HA 0.010 4.352 4.340 0.003 0.000 0.210 160 L C 2.244 179.212 176.870 0.163 0.000 1.092 160 L CA 0.916 55.831 54.840 0.126 0.000 0.759 160 L CB -0.508 41.598 42.059 0.079 0.000 0.903 160 L HN 0.259 nan 8.230 nan 0.000 0.435 161 L N -1.197 120.060 121.223 0.058 0.000 2.291 161 L HA -0.127 4.215 4.340 0.003 0.000 0.214 161 L C 2.401 179.267 176.870 -0.007 0.000 1.120 161 L CA 0.271 55.130 54.840 0.032 0.000 0.799 161 L CB -0.265 41.786 42.059 -0.014 0.000 0.925 161 L HN 0.045 nan 8.230 nan 0.000 0.446 162 V N -0.606 119.261 119.914 -0.079 0.000 2.490 162 V HA -0.276 3.845 4.120 0.003 0.000 0.250 162 V C 1.951 177.833 176.094 -0.353 0.000 1.061 162 V CA 1.967 64.096 62.300 -0.285 0.000 1.064 162 V CB -0.502 31.009 31.823 -0.521 0.000 0.670 162 V HN 0.319 nan 8.190 nan 0.000 0.461 163 F N -0.555 119.449 119.950 0.089 0.000 2.505 163 F HA 0.255 4.784 4.527 0.005 0.000 0.289 163 F C 1.422 177.289 175.800 0.112 0.000 1.101 163 F CA 0.494 58.571 58.000 0.128 0.000 1.446 163 F CB 0.401 39.553 39.000 0.253 0.000 1.123 163 F HN -0.068 nan 8.300 nan 0.000 0.564 164 K N 0.865 121.417 120.400 0.253 0.000 2.752 164 K HA 0.259 4.580 4.320 0.003 0.000 0.199 164 K C -2.488 174.178 176.600 0.111 0.000 1.069 164 K CA -1.608 54.783 56.287 0.172 0.000 1.033 164 K CB 1.105 33.717 32.500 0.187 0.000 1.229 164 K HN -0.172 nan 8.250 nan 0.000 0.572 165 P HA -0.174 nan 4.420 nan 0.000 0.219 165 P C 0.348 177.678 177.300 0.050 0.000 1.146 165 P CA 1.172 64.297 63.100 0.042 0.000 0.808 165 P CB 0.164 31.876 31.700 0.021 0.000 0.779 166 D N -1.342 119.092 120.400 0.057 0.000 2.342 166 D HA -0.021 4.621 4.640 0.003 0.000 0.221 166 D C 1.569 177.915 176.300 0.077 0.000 1.101 166 D CA -0.201 53.832 54.000 0.055 0.000 0.837 166 D CB -0.838 39.984 40.800 0.038 0.000 0.938 166 D HN 0.010 nan 8.370 nan 0.000 0.508 167 L N 0.140 121.424 121.223 0.102 0.000 2.081 167 L HA -0.068 4.273 4.340 0.003 0.000 0.212 167 L C 1.645 178.630 176.870 0.191 0.000 1.080 167 L CA 1.684 56.608 54.840 0.140 0.000 0.754 167 L CB -0.236 41.916 42.059 0.155 0.000 0.893 167 L HN 0.159 nan 8.230 nan 0.000 0.433 168 L N -1.129 120.199 121.223 0.176 0.000 2.700 168 L HA 0.107 4.449 4.340 0.003 0.000 0.234 168 L C 1.231 178.189 176.870 0.147 0.000 1.156 168 L CA -0.293 54.685 54.840 0.231 0.000 0.946 168 L CB -0.366 41.830 42.059 0.229 0.000 1.216 168 L HN 0.095 nan 8.230 nan 0.000 0.493 169 D N 1.323 121.774 120.400 0.085 0.000 2.182 169 D HA -0.151 4.491 4.640 0.003 0.000 0.201 169 D C 1.574 177.866 176.300 -0.015 0.000 0.986 169 D CA 1.126 55.145 54.000 0.033 0.000 0.847 169 D CB 0.019 40.831 40.800 0.021 0.000 0.942 169 D HN 0.441 nan 8.370 nan 0.000 0.467 170 N N -0.421 118.230 118.700 -0.083 0.000 2.235 170 N HA -0.085 4.657 4.740 0.003 0.000 0.209 170 N C -0.289 174.977 175.510 -0.406 0.000 1.122 170 N CA 0.078 52.988 53.050 -0.233 0.000 0.845 170 N CB -0.032 38.279 38.487 -0.292 0.000 1.004 170 N HN 0.191 nan 8.380 nan 0.000 0.499 171 H N 1.010 120.107 119.070 0.046 0.000 2.386 171 H HA 0.262 4.820 4.556 0.003 0.000 0.232 171 H C -1.622 173.740 175.328 0.056 0.000 1.416 171 H CA -1.182 54.895 56.048 0.049 0.000 1.285 171 H CB 1.402 31.204 29.762 0.068 0.000 1.625 171 H HN 0.154 nan 8.280 nan 0.000 0.521 172 P HA -0.168 nan 4.420 nan 0.000 0.217 172 P C 1.423 178.773 177.300 0.083 0.000 1.148 172 P CA 1.003 64.150 63.100 0.079 0.000 0.828 172 P CB 0.388 32.110 31.700 0.037 0.000 0.783 173 R N -0.576 119.971 120.500 0.079 0.000 2.148 173 R HA 0.042 4.383 4.340 0.003 0.000 0.227 173 R C 2.498 178.838 176.300 0.067 0.000 1.103 173 R CA 0.862 56.988 56.100 0.044 0.000 0.983 173 R CB -0.624 29.683 30.300 0.012 0.000 0.874 173 R HN 0.286 nan 8.270 nan 0.000 0.451 174 L N -0.055 121.245 121.223 0.128 0.000 2.270 174 L HA -0.042 4.299 4.340 0.003 0.000 0.210 174 L C 2.159 179.263 176.870 0.390 0.000 1.104 174 L CA 0.377 55.357 54.840 0.233 0.000 0.804 174 L CB -0.088 42.110 42.059 0.233 0.000 0.937 174 L HN -0.022 nan 8.230 nan 0.000 0.450 175 V N -0.684 119.381 119.914 0.250 0.000 2.379 175 V HA -0.229 3.893 4.120 0.003 0.000 0.245 175 V C 2.535 178.718 176.094 0.148 0.000 1.044 175 V CA 2.167 64.578 62.300 0.185 0.000 1.036 175 V CB -0.619 31.280 31.823 0.127 0.000 0.664 175 V HN 0.408 nan 8.190 nan 0.000 0.453 176 T N 0.653 115.274 114.554 0.112 0.000 2.720 176 T HA -0.197 4.155 4.350 0.003 0.000 0.268 176 T C 1.893 176.640 174.700 0.079 0.000 1.037 176 T CA 1.822 63.960 62.100 0.063 0.000 1.144 176 T CB -0.343 68.535 68.868 0.016 0.000 0.864 176 T HN 0.263 nan 8.240 nan 0.000 0.444 177 L N 1.222 122.530 121.223 0.142 0.000 2.046 177 L HA 0.008 4.350 4.340 0.003 0.000 0.208 177 L C 2.407 179.463 176.870 0.310 0.000 1.077 177 L CA 1.663 56.630 54.840 0.211 0.000 0.747 177 L CB -0.493 41.731 42.059 0.275 0.000 0.896 177 L HN 0.094 nan 8.230 nan 0.000 0.432 178 R N -0.446 120.240 120.500 0.309 0.000 2.073 178 R HA -0.163 4.179 4.340 0.003 0.000 0.234 178 R C 2.234 178.622 176.300 0.147 0.000 1.134 178 R CA 1.802 58.012 56.100 0.183 0.000 0.952 178 R CB -0.327 30.016 30.300 0.072 0.000 0.850 178 R HN 0.382 nan 8.270 nan 0.000 0.433 179 K N 0.667 121.140 120.400 0.121 0.000 2.097 179 K HA -0.131 4.191 4.320 0.003 0.000 0.206 179 K C 2.014 178.684 176.600 0.116 0.000 1.049 179 K CA 1.272 57.615 56.287 0.093 0.000 0.933 179 K CB -0.025 32.514 32.500 0.065 0.000 0.717 179 K HN 0.123 nan 8.250 nan 0.000 0.442 180 K N 0.579 121.055 120.400 0.126 0.000 2.097 180 K HA -0.096 4.226 4.320 0.003 0.000 0.206 180 K C 2.084 178.887 176.600 0.339 0.000 1.049 180 K CA 1.083 57.466 56.287 0.160 0.000 0.933 180 K CB -0.041 32.438 32.500 -0.035 0.000 0.717 180 K HN -0.065 nan 8.250 nan 0.000 0.442 181 V N 1.635 121.774 119.914 0.375 0.000 2.307 181 V HA -0.245 3.876 4.120 0.003 0.000 0.245 181 V C 2.122 178.340 176.094 0.207 0.000 1.045 181 V CA 1.658 64.195 62.300 0.395 0.000 1.024 181 V CB -0.443 31.636 31.823 0.426 0.000 0.651 181 V HN 0.338 nan 8.190 nan 0.000 0.449 182 Q N -0.048 119.841 119.800 0.147 0.000 2.234 182 Q HA -0.136 4.205 4.340 0.003 0.000 0.206 182 Q C 2.165 178.203 176.000 0.064 0.000 0.980 182 Q CA 1.630 57.472 55.803 0.066 0.000 0.869 182 Q CB -0.344 28.427 28.738 0.055 0.000 0.912 182 Q HN 0.674 nan 8.270 nan 0.000 0.436 183 A N 0.486 123.372 122.820 0.110 0.000 2.169 183 A HA 0.079 4.400 4.320 0.003 0.000 0.212 183 A C 0.866 178.528 177.584 0.130 0.000 1.153 183 A CA -0.167 51.932 52.037 0.104 0.000 0.756 183 A CB -0.120 18.942 19.000 0.104 0.000 0.813 183 A HN 0.214 nan 8.150 nan 0.000 0.471 184 I N 1.059 121.736 120.570 0.177 0.000 2.742 184 I HA 0.001 4.172 4.170 0.003 0.000 0.287 184 I C -1.370 174.826 176.117 0.132 0.000 1.186 184 I CA -1.243 60.183 61.300 0.211 0.000 1.417 184 I CB 0.855 39.044 38.000 0.315 0.000 1.377 184 I HN 0.095 nan 8.210 nan 0.000 0.556 185 P HA -0.282 nan 4.420 nan 0.000 0.216 185 P C 1.360 178.691 177.300 0.051 0.000 1.157 185 P CA 1.748 64.886 63.100 0.062 0.000 0.880 185 P CB 0.187 31.915 31.700 0.046 0.000 0.791 186 A N -1.044 121.809 122.820 0.055 0.000 1.930 186 A HA -0.129 4.193 4.320 0.003 0.000 0.217 186 A C 2.311 179.928 177.584 0.056 0.000 1.175 186 A CA 1.716 53.784 52.037 0.052 0.000 0.627 186 A CB -1.570 17.444 19.000 0.023 0.000 0.815 186 A HN 0.060 nan 8.150 nan 0.000 0.443 187 V N -0.339 119.584 119.914 0.015 0.000 2.379 187 V HA -0.152 3.969 4.120 0.003 0.000 0.245 187 V C 3.029 179.074 176.094 -0.083 0.000 1.044 187 V CA 1.646 63.852 62.300 -0.157 0.000 1.036 187 V CB -1.181 30.459 31.823 -0.304 0.000 0.664 187 V HN 0.583 nan 8.190 nan 0.000 0.453 188 A N 0.564 123.371 122.820 -0.021 0.000 1.908 188 A HA -0.310 4.012 4.320 0.003 0.000 0.218 188 A C 2.054 179.630 177.584 -0.012 0.000 1.181 188 A CA 2.488 54.516 52.037 -0.015 0.000 0.627 188 A CB -0.898 18.110 19.000 0.014 0.000 0.818 188 A HN 0.623 nan 8.150 nan 0.000 0.445 189 N N -1.032 117.682 118.700 0.024 0.000 2.025 189 N HA -0.217 4.524 4.740 0.003 0.000 0.194 189 N C 1.681 177.226 175.510 0.058 0.000 1.044 189 N CA 2.042 55.116 53.050 0.041 0.000 0.851 189 N CB -0.401 38.127 38.487 0.069 0.000 1.036 189 N HN 0.708 nan 8.380 nan 0.000 0.422 190 W N 1.325 122.580 121.300 -0.076 0.000 2.318 190 W HA -0.211 4.451 4.660 0.002 0.000 0.313 190 W C 1.573 178.053 176.519 -0.066 0.000 1.221 190 W CA 1.188 58.490 57.345 -0.070 0.000 1.266 190 W CB -0.497 28.890 29.460 -0.120 0.000 1.150 190 W HN 0.141 nan 8.180 nan 0.000 0.496 191 I N 0.922 121.310 120.570 -0.304 0.000 2.423 191 I HA -0.333 3.838 4.170 0.003 0.000 0.254 191 I C 2.565 178.493 176.117 -0.315 0.000 1.151 191 I CA 1.583 62.671 61.300 -0.353 0.000 1.421 191 I CB -0.601 37.304 38.000 -0.158 0.000 1.079 191 I HN 0.011 nan 8.210 nan 0.000 0.431 192 K N 0.898 121.161 120.400 -0.229 0.000 2.137 192 K HA -0.028 4.294 4.320 0.003 0.000 0.202 192 K C 2.256 178.735 176.600 -0.201 0.000 1.052 192 K CA 0.607 56.793 56.287 -0.169 0.000 0.961 192 K CB 0.190 32.634 32.500 -0.094 0.000 0.741 192 K HN 0.205 nan 8.250 nan 0.000 0.452 193 R N 0.929 121.281 120.500 -0.247 0.000 2.100 193 R HA -0.001 4.341 4.340 0.003 0.000 0.220 193 R C 0.620 176.703 176.300 -0.363 0.000 1.091 193 R CA 0.271 56.237 56.100 -0.224 0.000 0.986 193 R CB -0.134 30.101 30.300 -0.108 0.000 0.888 193 R HN 0.211 nan 8.270 nan 0.000 0.444 194 R N 2.549 122.592 120.500 -0.762 0.000 2.697 194 R HA 0.071 4.413 4.340 0.003 0.000 0.265 194 R C -2.435 173.648 176.300 -0.363 0.000 1.009 194 R CA -1.187 54.402 56.100 -0.851 0.000 1.099 194 R CB -0.620 28.849 30.300 -1.384 0.000 0.965 194 R HN -0.187 nan 8.270 nan 0.000 0.428 195 P HA -0.064 nan 4.420 nan 0.000 0.268 195 P C -0.981 176.261 177.300 -0.096 0.000 1.205 195 P CA -0.040 63.002 63.100 -0.097 0.000 0.771 195 P CB 0.611 32.298 31.700 -0.022 0.000 0.858 196 Q N 2.443 122.196 119.800 -0.079 0.000 2.279 196 Q HA 0.338 4.680 4.340 0.003 0.000 0.256 196 Q C -0.659 175.314 176.000 -0.044 0.000 0.937 196 Q CA 0.163 55.924 55.803 -0.070 0.000 0.933 196 Q CB 0.533 29.229 28.738 -0.069 0.000 1.189 196 Q HN 0.640 nan 8.270 nan 0.000 0.417 197 T N 0.153 114.685 114.554 -0.037 0.000 2.868 197 T HA 0.330 4.682 4.350 0.003 0.000 0.306 197 T C 0.601 175.280 174.700 -0.035 0.000 1.224 197 T CA -0.891 61.194 62.100 -0.025 0.000 1.012 197 T CB 1.576 70.444 68.868 0.000 0.000 1.221 197 T HN 0.583 nan 8.240 nan 0.000 0.499 198 K N 0.393 120.770 120.400 -0.038 0.000 2.057 198 K HA 0.132 4.454 4.320 0.003 0.000 0.206 198 K C 0.348 176.920 176.600 -0.047 0.000 1.050 198 K CA 0.823 57.076 56.287 -0.057 0.000 0.935 198 K CB -0.092 32.372 32.500 -0.060 0.000 0.715 198 K HN 0.616 nan 8.250 nan 0.000 0.439 199 L N 0.000 121.213 121.223 -0.017 0.000 2.949 199 L HA 0.000 4.342 4.340 0.003 0.000 0.249 199 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 199 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502